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 1q48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAYSEKVIDH YENPRNVGSL DKKDSNVGTG MVGAPACGDV MQLQIKVDDN DATA SEQUENCE GIIEDAKFKT YGCGSAIASS SLITEWVKGK SLEEAGAIKN SQIAEELELP DATA SEQUENCE PVKVHCSILA EDAIKAAIAD YKAKQGLEHH HHHH 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 4.492 4.480 0.019 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 0.903 123.759 122.820 0.060 0.000 1.794 2 A HA 0.169 4.530 4.320 0.068 0.000 0.248 2 A C -2.272 175.358 177.584 0.078 0.000 1.467 2 A CA 0.008 52.081 52.037 0.059 0.000 1.390 2 A CB 0.080 19.093 19.000 0.021 0.000 1.000 2 A HN -0.169 8.029 8.150 0.080 0.000 0.703 3 Y N -0.810 119.496 120.300 0.010 0.000 2.584 3 Y HA -0.112 4.443 4.550 0.009 0.000 0.317 3 Y C -1.319 174.589 175.900 0.014 0.000 1.208 3 Y CA 0.199 58.305 58.100 0.011 0.000 1.299 3 Y CB 0.094 38.561 38.460 0.011 0.000 1.047 3 Y HN 0.084 8.506 8.280 0.237 0.000 0.506 4 S N -1.634 113.998 115.700 -0.113 0.000 2.677 4 S HA 0.064 4.361 4.470 -0.289 0.000 0.304 4 S C -0.550 173.980 174.600 -0.117 0.000 1.108 4 S CA -1.561 56.551 58.200 -0.148 0.000 0.944 4 S CB 2.653 65.851 63.200 -0.003 0.000 1.127 4 S HN -0.867 7.298 8.310 -0.005 0.142 0.511 5 E N -0.563 119.579 120.200 -0.098 0.000 2.368 5 E HA 0.001 4.309 4.350 -0.070 0.000 0.188 5 E C -0.839 175.746 176.600 -0.025 0.000 1.061 5 E CA 0.043 56.405 56.400 -0.064 0.000 0.933 5 E CB -0.453 29.210 29.700 -0.062 0.000 1.091 5 E HN 0.375 8.677 8.360 -0.097 0.000 0.458 6 K N -0.305 120.090 120.400 -0.009 0.000 2.358 6 K HA 0.208 4.536 4.320 0.014 0.000 0.260 6 K C -0.660 175.948 176.600 0.013 0.000 0.956 6 K CA -0.498 55.798 56.287 0.015 0.000 0.834 6 K CB 0.718 33.243 32.500 0.042 0.000 1.102 6 K HN -0.586 7.545 8.250 -0.014 0.110 0.431 7 V N 3.747 123.667 119.914 0.009 0.000 3.644 7 V HA -0.022 4.097 4.120 -0.001 0.000 0.267 7 V C -0.359 175.734 176.094 -0.001 0.000 1.277 7 V CA -0.863 61.438 62.300 0.001 0.000 1.096 7 V CB 0.619 32.439 31.823 -0.005 0.000 0.828 7 V HN 0.340 8.536 8.190 0.010 0.000 0.446 8 I N -1.836 118.740 120.570 0.011 0.000 3.115 8 I HA -0.305 3.869 4.170 0.007 0.000 0.315 8 I C -0.494 175.613 176.117 -0.018 0.000 1.211 8 I CA 0.893 62.198 61.300 0.008 0.000 1.453 8 I CB -0.034 37.986 38.000 0.034 0.000 1.307 8 I HN -0.572 7.609 8.210 0.021 0.041 0.568 9 D N 1.561 121.940 120.400 -0.035 0.000 2.213 9 D HA -0.084 4.486 4.640 -0.117 0.000 0.205 9 D C -0.235 176.014 176.300 -0.085 0.000 0.961 9 D CA 1.609 55.551 54.000 -0.097 0.000 0.853 9 D CB 0.633 41.368 40.800 -0.109 0.000 0.967 9 D HN 0.140 8.497 8.370 -0.022 0.000 0.496 10 H N -5.407 113.526 119.070 -0.227 0.000 2.919 10 H HA -0.026 4.089 4.556 -0.735 0.000 0.270 10 H C -1.503 173.611 175.328 -0.357 0.000 1.412 10 H CA -0.396 55.385 56.048 -0.444 0.000 1.261 10 H CB 0.908 30.495 29.762 -0.291 0.000 1.850 10 H HN -0.800 7.476 8.280 -0.008 0.000 0.478 11 Y N -0.867 119.437 120.300 0.007 0.000 2.242 11 Y HA -0.067 4.495 4.550 0.019 0.000 0.291 11 Y C 0.325 176.239 175.900 0.024 0.000 1.137 11 Y CA 0.570 58.668 58.100 -0.002 0.000 1.181 11 Y CB 0.279 38.707 38.460 -0.053 0.000 0.989 11 Y HN 0.237 7.501 8.280 -1.693 0.000 0.527 12 E N -4.147 116.129 120.200 0.127 0.000 3.208 12 E HA 0.143 4.556 4.350 0.104 0.000 0.217 12 E C -1.573 175.081 176.600 0.091 0.000 1.211 12 E CA -0.355 56.108 56.400 0.106 0.000 1.104 12 E CB 2.505 32.266 29.700 0.101 0.000 2.792 12 E HN 0.162 8.552 8.360 0.049 0.000 0.552 13 N N -2.261 116.497 118.700 0.096 0.000 2.331 13 N HA 0.373 5.171 4.740 0.097 0.000 0.280 13 N C -2.361 173.241 175.510 0.153 0.000 1.155 13 N CA -1.177 51.934 53.050 0.102 0.000 0.822 13 N CB 2.093 40.617 38.487 0.062 0.000 1.619 13 N HN -0.279 8.154 8.380 0.087 0.000 0.476 14 P HA 0.039 4.647 4.420 0.313 0.000 0.247 14 P C -0.704 176.645 177.300 0.082 0.000 1.225 14 P CA 0.491 63.688 63.100 0.162 0.000 0.768 14 P CB 0.427 32.140 31.700 0.022 0.000 1.020 15 R N 0.244 120.781 120.500 0.061 0.000 2.568 15 R HA 0.039 4.395 4.340 0.028 0.000 0.288 15 R C -0.554 175.769 176.300 0.038 0.000 1.077 15 R CA -0.534 55.588 56.100 0.036 0.000 1.102 15 R CB -1.023 29.291 30.300 0.023 0.000 1.278 15 R HN -0.471 7.728 8.270 0.067 0.112 0.560 16 N N -0.213 118.517 118.700 0.050 0.000 2.568 16 N HA -0.349 4.417 4.740 0.043 0.000 0.277 16 N C -0.791 174.741 175.510 0.036 0.000 1.200 16 N CA 0.800 53.874 53.050 0.040 0.000 0.702 16 N CB -0.739 37.766 38.487 0.031 0.000 0.889 16 N HN -0.163 8.160 8.380 0.067 0.098 0.546 17 V N -3.215 116.725 119.914 0.042 0.000 3.760 17 V HA -0.386 3.761 4.120 0.045 0.000 0.535 17 V C 0.102 176.216 176.094 0.034 0.000 0.682 17 V CA 2.028 64.351 62.300 0.038 0.000 2.097 17 V CB -0.195 31.645 31.823 0.030 0.000 2.497 17 V HN 0.103 8.323 8.190 0.050 0.000 0.518 18 G N 3.854 112.673 108.800 0.033 0.000 2.684 18 G HA2 -0.133 3.841 3.960 0.024 0.000 0.107 18 G HA3 -0.133 3.844 3.960 0.029 0.000 0.107 18 G C -1.409 173.510 174.900 0.031 0.000 1.201 18 G CA 0.320 45.437 45.100 0.028 0.000 1.113 18 G HN 0.317 8.628 8.290 0.035 0.000 0.356 19 S N -0.811 114.911 115.700 0.036 0.000 3.400 19 S HA -0.325 4.174 4.470 0.047 0.000 0.854 19 S C 0.021 174.642 174.600 0.035 0.000 1.167 19 S CA 0.619 58.843 58.200 0.040 0.000 0.985 19 S CB 0.100 63.324 63.200 0.040 0.000 0.666 19 S HN -0.270 8.063 8.310 0.038 0.000 0.276 20 L N 3.600 124.847 121.223 0.039 0.000 3.010 20 L HA -0.303 4.060 4.340 0.038 0.000 0.571 20 L C -1.763 175.123 176.870 0.027 0.000 1.001 20 L CA 1.393 56.252 54.840 0.033 0.000 1.301 20 L CB -0.006 42.069 42.059 0.027 0.000 1.494 20 L HN 0.825 9.084 8.230 0.047 0.000 0.722 21 D N 1.731 122.147 120.400 0.028 0.000 2.788 21 D HA -0.045 4.605 4.640 0.016 0.000 0.447 21 D C -0.903 175.409 176.300 0.021 0.000 1.215 21 D CA 0.379 54.391 54.000 0.020 0.000 1.028 21 D CB 1.157 41.967 40.800 0.017 0.000 1.694 21 D HN 0.007 8.397 8.370 0.033 0.000 0.352 22 K N -5.458 114.960 120.400 0.029 0.000 3.445 22 K HA -0.386 3.958 4.320 0.040 0.000 0.316 22 K C -1.963 174.654 176.600 0.028 0.000 1.278 22 K CA 1.656 57.962 56.287 0.031 0.000 0.976 22 K CB -1.125 31.389 32.500 0.024 0.000 1.238 22 K HN 0.138 8.409 8.250 0.034 0.000 0.430 23 K N -1.719 118.694 120.400 0.022 0.000 3.146 23 K HA 0.093 4.421 4.320 0.014 0.000 0.168 23 K C -1.930 174.678 176.600 0.012 0.000 1.075 23 K CA -0.601 55.694 56.287 0.013 0.000 0.843 23 K CB -0.089 32.411 32.500 0.000 0.000 1.002 23 K HN -0.425 7.701 8.250 0.023 0.138 0.597 24 D N -1.489 118.924 120.400 0.021 0.000 2.583 24 D HA 0.273 4.917 4.640 0.007 0.000 0.248 24 D C 0.155 176.457 176.300 0.003 0.000 1.209 24 D CA -0.627 53.384 54.000 0.018 0.000 0.848 24 D CB 3.926 44.747 40.800 0.036 0.000 1.431 24 D HN -0.207 8.183 8.370 0.032 0.000 0.436 25 S N 0.687 116.368 115.700 -0.031 0.000 2.527 25 S HA -0.173 4.176 4.470 -0.201 0.000 0.222 25 S C 0.104 174.652 174.600 -0.086 0.000 0.985 25 S CA 1.783 59.898 58.200 -0.142 0.000 0.921 25 S CB 0.338 63.442 63.200 -0.161 0.000 0.772 25 S HN 0.698 8.998 8.310 -0.018 0.000 0.529 26 N N -0.657 118.094 118.700 0.086 0.000 2.314 26 N HA 0.008 4.981 4.740 0.389 0.000 0.200 26 N C -2.072 173.610 175.510 0.287 0.000 1.135 26 N CA 0.682 53.877 53.050 0.242 0.000 0.835 26 N CB 0.702 39.276 38.487 0.144 0.000 0.989 26 N HN 0.148 8.513 8.380 0.058 0.050 0.478 27 V N -0.667 119.404 119.914 0.262 0.000 2.524 27 V HA 0.223 4.454 4.120 0.184 0.000 0.297 27 V C -1.079 175.175 176.094 0.267 0.000 1.035 27 V CA -0.736 61.690 62.300 0.211 0.000 0.867 27 V CB 2.700 34.594 31.823 0.118 0.000 1.004 27 V HN -0.998 7.219 8.190 0.196 0.090 0.426 28 G N 7.520 116.482 108.800 0.271 0.000 2.332 28 G HA2 0.420 4.563 3.960 0.305 0.000 0.310 28 G HA3 0.420 4.613 3.960 0.235 -0.092 0.310 28 G C -2.139 172.841 174.900 0.132 0.000 1.123 28 G CA -1.101 44.151 45.100 0.254 0.000 0.873 28 G HN 0.015 8.411 8.290 0.178 0.000 0.460 29 T N 5.214 119.837 114.554 0.114 0.000 2.888 29 T HA 0.183 4.579 4.350 0.076 0.000 0.284 29 T C -0.593 174.150 174.700 0.073 0.000 1.017 29 T CA -0.629 61.520 62.100 0.081 0.000 1.022 29 T CB 2.557 71.465 68.868 0.067 0.000 1.013 29 T HN 0.019 8.334 8.240 0.124 0.000 0.465 30 G N 2.914 111.752 108.800 0.064 0.000 2.668 30 G HA2 0.335 4.328 3.960 0.055 0.000 0.284 30 G HA3 0.335 4.379 3.960 0.055 -0.051 0.284 30 G C -3.225 171.707 174.900 0.054 0.000 1.456 30 G CA 0.133 45.267 45.100 0.057 0.000 1.214 30 G HN -0.078 8.251 8.290 0.064 0.000 0.568 31 M N 7.181 126.809 119.600 0.048 0.000 2.053 31 M HA 0.639 5.267 4.480 0.052 -0.117 0.297 31 M C -1.860 174.465 176.300 0.041 0.000 0.921 31 M CA -0.882 54.447 55.300 0.047 0.000 0.918 31 M CB 1.609 34.236 32.600 0.044 0.000 1.499 31 M HN 0.155 8.472 8.290 0.045 0.000 0.422 32 V N 1.768 121.706 119.914 0.041 0.000 3.184 32 V HA 0.835 4.975 4.120 0.034 0.000 0.308 32 V C -1.996 174.121 176.094 0.038 0.000 1.243 32 V CA -2.365 59.957 62.300 0.036 0.000 1.058 32 V CB 3.358 35.200 31.823 0.032 0.000 1.183 32 V HN 0.609 8.826 8.190 0.044 0.000 0.471 33 G N -2.068 106.753 108.800 0.036 0.000 2.489 33 G HA2 0.376 4.382 3.960 0.039 0.000 0.305 33 G HA3 0.376 4.377 3.960 0.036 -0.020 0.305 33 G C -2.583 172.343 174.900 0.044 0.000 1.311 33 G CA 0.659 45.782 45.100 0.038 0.000 0.813 33 G HN -0.150 8.161 8.290 0.035 0.000 0.480 34 A N -1.070 121.777 122.820 0.045 0.000 3.159 34 A HA 0.634 4.998 4.320 0.073 0.000 0.330 34 A C -2.025 175.582 177.584 0.038 0.000 1.032 34 A CA -2.661 49.413 52.037 0.063 0.000 0.841 34 A CB 0.451 19.511 19.000 0.099 0.000 1.093 34 A HN 0.375 8.447 8.150 0.034 0.098 0.478 35 P HA -0.247 4.183 4.420 0.016 0.000 0.231 35 P C -0.426 176.887 177.300 0.021 0.000 1.154 35 P CA 2.232 65.346 63.100 0.023 0.000 0.762 35 P CB -0.532 31.182 31.700 0.024 0.000 0.790 36 A N -3.945 118.895 122.820 0.034 0.000 2.206 36 A HA -0.046 4.293 4.320 0.031 0.000 0.211 36 A C 0.102 177.681 177.584 -0.007 0.000 1.158 36 A CA 1.469 53.527 52.037 0.035 0.000 0.761 36 A CB 0.054 19.111 19.000 0.095 0.000 0.801 36 A HN 0.060 8.108 8.150 0.050 0.132 0.473 37 C N -5.955 113.325 119.300 -0.034 0.000 3.284 37 C HA 0.248 4.677 4.460 -0.051 0.000 0.460 37 C C 0.672 175.636 174.990 -0.043 0.000 1.398 37 C CA 0.599 59.577 59.018 -0.066 0.000 2.314 37 C CB 3.647 31.293 27.740 -0.156 0.000 2.865 37 C HN 0.272 8.427 8.230 -0.019 0.063 0.490 38 G N 2.358 111.135 108.800 -0.038 0.000 2.556 38 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.231 38 G HA3 -0.124 3.827 3.960 -0.016 0.000 0.231 38 G C -2.286 172.608 174.900 -0.011 0.000 1.687 38 G CA 0.033 45.124 45.100 -0.016 0.000 0.917 38 G HN -0.234 8.028 8.290 -0.046 0.000 0.492 39 D N 1.442 121.839 120.400 -0.007 0.000 2.498 39 D HA 0.355 5.001 4.640 0.010 0.000 0.247 39 D C -1.756 174.559 176.300 0.025 0.000 1.070 39 D CA -1.068 52.935 54.000 0.006 0.000 0.842 39 D CB 2.925 43.721 40.800 -0.007 0.000 1.361 39 D HN -0.626 7.741 8.370 -0.005 0.000 0.484 40 V N 2.622 122.559 119.914 0.038 0.000 2.604 40 V HA 0.299 4.444 4.120 0.042 0.000 0.305 40 V C -2.235 173.891 176.094 0.053 0.000 1.043 40 V CA -0.970 61.359 62.300 0.047 0.000 0.888 40 V CB 2.736 34.593 31.823 0.056 0.000 0.995 40 V HN 0.420 8.635 8.190 0.042 0.000 0.429 41 M N 8.997 128.628 119.600 0.052 0.000 2.393 41 M HA 0.455 4.974 4.480 0.064 0.000 0.299 41 M C -2.902 173.438 176.300 0.067 0.000 1.103 41 M CA -0.465 54.870 55.300 0.057 0.000 0.910 41 M CB 4.163 36.786 32.600 0.039 0.000 1.659 41 M HN 0.660 8.979 8.290 0.048 0.000 0.445 42 Q N 6.159 126.013 119.800 0.089 0.000 2.321 42 Q HA 0.561 5.070 4.340 0.073 -0.125 0.270 42 Q C -2.685 173.388 176.000 0.122 0.000 1.032 42 Q CA -1.159 54.697 55.803 0.089 0.000 0.784 42 Q CB 4.342 33.128 28.738 0.080 0.000 1.264 42 Q HN 0.361 8.696 8.270 0.108 0.000 0.448 43 L N 5.691 126.976 121.223 0.103 0.000 2.410 43 L HA 0.456 4.912 4.340 0.194 0.000 0.270 43 L C -3.110 173.818 176.870 0.097 0.000 0.983 43 L CA -0.697 54.217 54.840 0.124 0.000 0.822 43 L CB 3.991 46.101 42.059 0.084 0.000 1.285 43 L HN 0.841 9.119 8.230 0.080 0.000 0.409 44 Q N 5.552 125.416 119.800 0.107 0.000 2.323 44 Q HA 0.534 5.039 4.340 0.073 -0.121 0.271 44 Q C -1.730 174.315 176.000 0.075 0.000 1.048 44 Q CA -1.671 54.180 55.803 0.080 0.000 0.792 44 Q CB 4.453 33.233 28.738 0.069 0.000 1.280 44 Q HN -0.114 8.242 8.270 0.144 0.000 0.441 45 I N -0.654 119.947 120.570 0.053 0.000 2.603 45 I HA 0.454 4.652 4.170 0.046 0.000 0.300 45 I C -2.293 173.838 176.117 0.023 0.000 1.017 45 I CA -1.756 59.562 61.300 0.029 0.000 1.098 45 I CB 3.014 41.007 38.000 -0.011 0.000 1.279 45 I HN 0.074 8.315 8.210 0.052 0.000 0.437 46 K N 2.784 123.196 120.400 0.021 0.000 2.221 46 K HA 0.381 4.733 4.320 0.053 0.000 0.258 46 K C -1.959 174.645 176.600 0.006 0.000 0.944 46 K CA -1.304 55.002 56.287 0.031 0.000 0.823 46 K CB 3.471 35.995 32.500 0.041 0.000 1.113 46 K HN 0.114 8.377 8.250 0.022 0.000 0.431 47 V N 6.246 126.175 119.914 0.025 0.000 2.443 47 V HA 0.593 4.925 4.120 -0.012 -0.220 0.293 47 V C -1.332 174.803 176.094 0.069 0.000 1.021 47 V CA -0.389 61.917 62.300 0.010 0.000 0.848 47 V CB 2.008 33.787 31.823 -0.074 0.000 0.998 47 V HN 0.202 8.436 8.190 0.073 0.000 0.424 48 D N 4.845 125.276 120.400 0.051 0.000 1.921 48 D HA 0.108 4.796 4.640 0.080 0.000 0.470 48 D C -0.454 175.874 176.300 0.047 0.000 0.957 48 D CA 1.230 55.268 54.000 0.062 0.000 0.974 48 D CB 3.113 43.949 40.800 0.059 0.000 1.682 48 D HN 0.035 8.424 8.370 0.032 0.000 0.528 49 D N 3.057 123.476 120.400 0.033 0.000 2.892 49 D HA -0.155 4.501 4.640 0.026 0.000 0.229 49 D C -1.046 175.269 176.300 0.025 0.000 1.124 49 D CA 0.306 54.321 54.000 0.025 0.000 1.060 49 D CB -1.468 39.342 40.800 0.016 0.000 1.182 49 D HN -0.234 8.153 8.370 0.029 0.000 0.439 50 N N -1.085 117.637 118.700 0.036 0.000 2.932 50 N HA -0.231 4.537 4.740 0.046 0.000 0.247 50 N C -0.076 175.456 175.510 0.037 0.000 1.101 50 N CA 0.422 53.494 53.050 0.037 0.000 0.672 50 N CB -2.305 36.197 38.487 0.025 0.000 0.985 50 N HN 0.662 8.950 8.380 0.044 0.118 0.561 51 G N -4.390 104.439 108.800 0.049 0.000 2.196 51 G HA2 -0.515 3.488 3.960 0.073 0.000 0.268 51 G HA3 -0.515 3.475 3.960 0.050 0.000 0.268 51 G C -1.243 173.661 174.900 0.008 0.000 0.975 51 G CA 0.808 45.936 45.100 0.047 0.000 0.648 51 G HN 0.264 8.590 8.290 0.061 0.000 0.538 52 I N -0.357 120.217 120.570 0.007 0.000 2.797 52 I HA -0.010 4.149 4.170 -0.019 0.000 0.310 52 I C -1.056 175.051 176.117 -0.015 0.000 0.990 52 I CA -1.109 60.185 61.300 -0.009 0.000 1.228 52 I CB 1.018 39.017 38.000 -0.002 0.000 1.406 52 I HN -0.635 7.449 8.210 0.018 0.137 0.534 53 I N 1.649 122.206 120.570 -0.022 0.000 2.297 53 I HA 0.312 4.713 4.170 -0.020 -0.244 0.291 53 I C 0.000 176.118 176.117 0.001 0.000 1.033 53 I CA -0.574 60.716 61.300 -0.017 0.000 1.253 53 I CB -0.572 37.414 38.000 -0.024 0.000 1.396 53 I HN 0.059 8.255 8.210 -0.022 0.000 0.476 54 E N 6.192 126.398 120.200 0.010 0.000 2.201 54 E HA -0.045 4.313 4.350 0.013 0.000 0.193 54 E C -0.563 176.052 176.600 0.025 0.000 0.957 54 E CA 0.321 56.731 56.400 0.017 0.000 0.858 54 E CB 0.721 30.432 29.700 0.019 0.000 0.816 54 E HN 0.390 8.757 8.360 0.012 0.000 0.475 55 D N 0.472 120.890 120.400 0.030 0.000 2.433 55 D HA 0.220 4.887 4.640 0.045 0.000 0.236 55 D C -2.242 174.088 176.300 0.051 0.000 1.026 55 D CA -0.382 53.643 54.000 0.042 0.000 0.884 55 D CB 3.307 44.131 40.800 0.040 0.000 1.384 55 D HN -0.519 7.867 8.370 0.027 0.000 0.477 56 A N 0.245 123.110 122.820 0.075 0.000 2.679 56 A HA 0.424 4.792 4.320 0.080 0.000 0.288 56 A C -1.920 175.764 177.584 0.166 0.000 1.160 56 A CA -0.746 51.349 52.037 0.098 0.000 0.763 56 A CB 1.501 20.554 19.000 0.088 0.000 1.270 56 A HN 0.088 8.287 8.150 0.082 0.000 0.417 57 K N 2.583 123.071 120.400 0.146 0.000 2.209 57 K HA 0.419 4.853 4.320 0.190 0.000 0.238 57 K C -1.457 175.303 176.600 0.266 0.000 1.028 57 K CA -1.602 54.775 56.287 0.149 0.000 0.935 57 K CB 1.550 34.060 32.500 0.016 0.000 1.162 57 K HN -0.225 8.087 8.250 0.103 0.000 0.485 58 F N -6.162 113.793 119.950 0.008 0.000 2.926 58 F HA 0.359 4.960 4.527 0.008 -0.069 0.321 58 F C -2.141 173.659 175.800 0.000 0.000 1.168 58 F CA -1.145 56.856 58.000 0.001 0.000 0.890 58 F CB 2.905 41.897 39.000 -0.013 0.000 1.357 58 F HN -0.216 7.834 8.300 -0.417 0.000 0.468 59 K N -0.905 119.558 120.400 0.104 0.000 2.610 59 K HA 0.171 4.372 4.320 -0.199 0.000 0.274 59 K C -2.239 174.422 176.600 0.101 0.000 1.049 59 K CA 0.361 56.639 56.287 -0.015 0.000 0.945 59 K CB 3.428 35.926 32.500 -0.004 0.000 1.313 59 K HN 0.799 9.149 8.250 0.306 0.084 0.463 60 T N 2.451 117.033 114.554 0.046 0.000 2.991 60 T HA 0.262 4.652 4.350 0.068 0.000 0.347 60 T C -1.337 173.289 174.700 -0.124 0.000 1.122 60 T CA -0.655 61.456 62.100 0.019 0.000 1.062 60 T CB 0.322 69.215 68.868 0.042 0.000 1.043 60 T HN 0.084 8.307 8.240 -0.028 0.000 0.491 61 Y N 5.843 126.169 120.300 0.043 0.000 2.464 61 Y HA 0.039 4.607 4.550 0.030 0.000 0.326 61 Y C -0.782 175.130 175.900 0.019 0.000 0.969 61 Y CA 0.518 58.634 58.100 0.026 0.000 1.270 61 Y CB 0.394 38.861 38.460 0.013 0.000 1.103 61 Y HN 0.372 8.760 8.280 0.180 0.000 0.491 62 G N 4.290 113.187 108.800 0.161 0.000 3.914 62 G HA2 -0.151 3.873 3.960 0.106 0.000 0.187 62 G HA3 -0.151 3.857 3.960 0.080 0.000 0.187 62 G C -1.398 173.533 174.900 0.052 0.000 0.927 62 G CA 0.766 45.925 45.100 0.098 0.000 0.893 62 G HN 0.458 8.817 8.290 0.116 0.000 0.354 63 C N 4.498 123.815 119.300 0.028 0.000 2.239 63 C HA 0.242 4.704 4.460 0.003 0.000 0.323 63 C C -0.147 174.842 174.990 -0.002 0.000 1.205 63 C CA -0.866 58.155 59.018 0.005 0.000 1.584 63 C CB -0.430 27.306 27.740 -0.007 0.000 2.201 63 C HN -0.015 8.231 8.230 0.026 0.000 0.475 64 G N 7.470 116.274 108.800 0.007 0.000 2.843 64 G HA2 -0.160 3.801 3.960 0.002 0.000 0.275 64 G HA3 -0.160 3.808 3.960 0.013 0.000 0.275 64 G C -1.200 173.695 174.900 -0.009 0.000 0.709 64 G CA 0.659 45.761 45.100 0.004 0.000 2.089 64 G HN 0.698 8.995 8.290 0.012 0.000 0.571 65 S N 2.372 118.059 115.700 -0.021 0.000 2.612 65 S HA -0.184 4.271 4.470 -0.026 0.000 0.096 65 S C 0.639 175.216 174.600 -0.039 0.000 0.601 65 S CA 0.925 59.109 58.200 -0.026 0.000 1.518 65 S CB -0.067 63.121 63.200 -0.020 0.000 0.932 65 S HN 0.264 8.522 8.310 -0.028 0.035 0.265 66 A N 3.251 126.049 122.820 -0.037 0.000 2.272 66 A HA -0.185 4.104 4.320 -0.051 0.000 0.213 66 A C 1.041 178.583 177.584 -0.071 0.000 1.183 66 A CA 2.043 54.051 52.037 -0.047 0.000 0.719 66 A CB -0.625 18.357 19.000 -0.029 0.000 0.771 66 A HN -0.251 7.882 8.150 -0.028 0.000 0.484 67 I N -0.890 119.641 120.570 -0.066 0.000 2.193 67 I HA -0.354 3.777 4.170 -0.064 0.000 0.240 67 I C 1.521 177.568 176.117 -0.117 0.000 1.084 67 I CA 1.646 62.903 61.300 -0.072 0.000 1.365 67 I CB -0.364 37.611 38.000 -0.042 0.000 1.064 67 I HN -0.292 7.742 8.210 -0.054 0.144 0.410 68 A N -1.119 121.646 122.820 -0.091 0.000 1.870 68 A HA -0.561 3.706 4.320 -0.089 0.000 0.219 68 A C 2.416 179.902 177.584 -0.163 0.000 1.286 68 A CA 3.411 55.386 52.037 -0.104 0.000 0.682 68 A CB -1.465 17.488 19.000 -0.079 0.000 0.844 68 A HN -0.519 7.590 8.150 -0.067 0.000 0.460 69 S N -2.510 113.091 115.700 -0.165 0.000 2.380 69 S HA -0.455 3.873 4.470 -0.237 0.000 0.229 69 S C 2.111 176.541 174.600 -0.284 0.000 1.043 69 S CA 3.696 61.766 58.200 -0.217 0.000 1.038 69 S CB -0.429 62.661 63.200 -0.184 0.000 0.872 69 S HN 0.393 8.624 8.310 -0.131 0.000 0.456 70 S N -0.098 115.418 115.700 -0.306 0.000 2.387 70 S HA -0.290 3.925 4.470 -0.425 0.000 0.230 70 S C 2.089 176.258 174.600 -0.717 0.000 1.035 70 S CA 3.459 61.350 58.200 -0.515 0.000 1.014 70 S CB -0.471 62.397 63.200 -0.553 0.000 0.836 70 S HN -0.502 7.581 8.310 -0.235 0.086 0.466 71 S N 1.247 116.638 115.700 -0.514 0.000 2.414 71 S HA -0.052 4.120 4.470 -0.496 0.000 0.227 71 S C 2.021 176.483 174.600 -0.230 0.000 1.022 71 S CA 2.730 60.707 58.200 -0.371 0.000 0.958 71 S CB 0.108 63.203 63.200 -0.174 0.000 0.797 71 S HN 0.138 8.090 8.310 -0.374 0.133 0.493 72 L N 1.818 122.894 121.223 -0.245 0.000 2.023 72 L HA -0.203 4.073 4.340 -0.106 0.000 0.205 72 L C 1.298 177.982 176.870 -0.309 0.000 1.073 72 L CA 3.011 57.700 54.840 -0.252 0.000 0.745 72 L CB 0.086 41.921 42.059 -0.373 0.000 0.900 72 L HN -0.803 7.151 8.230 -0.272 0.113 0.435 73 I N -2.344 118.013 120.570 -0.356 0.000 2.163 73 I HA -0.573 3.431 4.170 -0.276 0.000 0.243 73 I C 1.308 177.384 176.117 -0.068 0.000 1.085 73 I CA 4.103 65.260 61.300 -0.238 0.000 1.347 73 I CB 0.060 37.926 38.000 -0.223 0.000 1.044 73 I HN 0.448 8.439 8.210 -0.365 0.000 0.408 74 T N -1.576 112.890 114.554 -0.147 0.000 2.833 74 T HA -0.366 3.977 4.350 -0.011 0.000 0.269 74 T C 1.998 176.719 174.700 0.036 0.000 1.054 74 T CA 4.188 66.250 62.100 -0.064 0.000 1.135 74 T CB -0.608 68.156 68.868 -0.172 0.000 0.869 74 T HN -0.440 7.636 8.240 -0.274 0.000 0.466 75 E N -0.477 119.755 120.200 0.053 0.000 2.481 75 E HA -0.140 4.268 4.350 0.096 0.000 0.195 75 E C 0.302 177.054 176.600 0.254 0.000 1.047 75 E CA 0.776 57.255 56.400 0.132 0.000 0.867 75 E CB -0.387 29.387 29.700 0.124 0.000 0.858 75 E HN -0.520 7.721 8.360 -0.015 0.110 0.513 76 W N -2.297 118.975 121.300 -0.048 0.000 2.539 76 W HA -0.086 4.555 4.660 -0.033 0.000 0.281 76 W C 1.254 177.754 176.519 -0.032 0.000 1.220 76 W CA 1.758 59.080 57.345 -0.039 0.000 1.332 76 W CB 0.996 30.430 29.460 -0.044 0.000 1.095 76 W HN -0.370 7.789 8.180 0.307 0.206 0.571 77 V N -7.686 112.340 119.914 0.187 0.000 2.878 77 V HA 0.089 4.248 4.120 0.066 0.000 0.250 77 V C 0.347 176.468 176.094 0.045 0.000 1.075 77 V CA -0.151 62.200 62.300 0.085 0.000 1.096 77 V CB -0.066 31.797 31.823 0.066 0.000 0.724 77 V HN -0.574 7.734 8.190 0.197 0.000 0.467 78 K N 1.977 122.412 120.400 0.058 0.000 2.166 78 K HA -0.425 3.917 4.320 0.037 0.000 0.258 78 K C 0.342 176.952 176.600 0.017 0.000 1.207 78 K CA 1.973 58.285 56.287 0.041 0.000 1.227 78 K CB -1.373 31.160 32.500 0.054 0.000 0.872 78 K HN -0.659 7.642 8.250 0.085 0.000 0.426 79 G N 3.741 112.545 108.800 0.005 0.000 2.428 79 G HA2 -0.270 3.761 3.960 -0.005 0.000 0.199 79 G HA3 -0.270 3.682 3.960 -0.014 0.000 0.199 79 G C -0.327 174.562 174.900 -0.019 0.000 1.005 79 G CA -0.323 44.772 45.100 -0.009 0.000 0.671 79 G HN 0.028 8.322 8.290 0.007 0.000 0.485 80 K N 1.383 121.771 120.400 -0.020 0.000 2.462 80 K HA 0.088 4.387 4.320 -0.036 0.000 0.257 80 K C -1.029 175.555 176.600 -0.026 0.000 1.062 80 K CA 0.310 56.581 56.287 -0.027 0.000 0.923 80 K CB 1.048 33.535 32.500 -0.022 0.000 1.210 80 K HN 0.340 8.380 8.250 -0.010 0.204 0.502 81 S N -3.836 111.846 115.700 -0.029 0.000 2.634 81 S HA 0.375 4.818 4.470 -0.044 0.000 0.296 81 S C 1.088 175.658 174.600 -0.050 0.000 1.104 81 S CA -1.546 56.631 58.200 -0.038 0.000 0.920 81 S CB 3.372 66.557 63.200 -0.026 0.000 1.111 81 S HN -0.399 8.026 8.310 -0.027 -0.132 0.493 82 L N 2.927 124.102 121.223 -0.081 0.000 2.079 82 L HA -0.419 3.853 4.340 -0.113 0.000 0.210 82 L C 1.117 177.962 176.870 -0.042 0.000 1.081 82 L CA 4.554 59.334 54.840 -0.100 0.000 0.752 82 L CB -0.358 41.601 42.059 -0.167 0.000 0.896 82 L HN 0.566 8.742 8.230 -0.090 0.000 0.433 83 E N -1.706 118.481 120.200 -0.023 0.000 2.160 83 E HA -0.348 4.004 4.350 0.003 0.000 0.195 83 E C 0.999 177.596 176.600 -0.004 0.000 0.991 83 E CA 2.745 59.143 56.400 -0.005 0.000 0.810 83 E CB -0.642 29.057 29.700 -0.001 0.000 0.742 83 E HN 0.232 8.566 8.360 -0.025 0.011 0.466 84 E N -1.734 118.460 120.200 -0.010 0.000 2.086 84 E HA -0.123 4.228 4.350 0.001 0.000 0.190 84 E C 1.626 178.232 176.600 0.010 0.000 0.975 84 E CA 1.559 57.958 56.400 -0.002 0.000 0.813 84 E CB 0.482 30.176 29.700 -0.011 0.000 0.768 84 E HN -0.451 7.759 8.360 -0.017 0.139 0.457 85 A N -1.118 121.703 122.820 0.001 0.000 1.972 85 A HA -0.099 4.240 4.320 0.032 0.000 0.219 85 A C 2.258 179.849 177.584 0.011 0.000 1.169 85 A CA 2.162 54.206 52.037 0.010 0.000 0.635 85 A CB -0.340 18.651 19.000 -0.014 0.000 0.810 85 A HN 0.021 8.162 8.150 -0.014 0.000 0.446 86 G N -4.058 104.745 108.800 0.005 0.000 3.530 86 G HA2 0.035 4.004 3.960 0.016 0.000 0.269 86 G HA3 0.035 4.003 3.960 0.014 0.000 0.269 86 G C -1.581 173.329 174.900 0.017 0.000 1.314 86 G CA -0.413 44.695 45.100 0.013 0.000 1.441 86 G HN -0.010 8.257 8.290 -0.003 0.022 0.595 87 A N -0.087 122.745 122.820 0.021 0.000 1.792 87 A HA 0.159 4.490 4.320 0.020 0.000 0.189 87 A C -0.369 177.235 177.584 0.032 0.000 1.926 87 A CA -0.119 51.932 52.037 0.023 0.000 1.493 87 A CB 0.998 20.009 19.000 0.018 0.000 1.554 87 A HN -0.448 7.613 8.150 0.025 0.104 0.340 88 I N -2.179 118.418 120.570 0.046 0.000 3.094 88 I HA -0.205 4.014 4.170 0.082 0.000 0.291 88 I C -1.315 174.830 176.117 0.047 0.000 1.250 88 I CA 0.957 62.300 61.300 0.071 0.000 1.401 88 I CB 0.318 38.384 38.000 0.109 0.000 1.343 88 I HN -0.599 7.638 8.210 0.044 0.000 0.599 89 K N 1.375 121.802 120.400 0.046 0.000 2.400 89 K HA 0.242 4.569 4.320 0.011 0.000 0.246 89 K C 0.338 176.936 176.600 -0.003 0.000 0.995 89 K CA -1.736 54.562 56.287 0.017 0.000 0.840 89 K CB 2.890 35.399 32.500 0.016 0.000 1.293 89 K HN -0.228 8.064 8.250 0.069 0.000 0.445 90 N N 1.622 120.308 118.700 -0.022 0.000 2.244 90 N HA -0.344 4.355 4.740 -0.068 0.000 0.183 90 N C 1.204 176.684 175.510 -0.051 0.000 1.016 90 N CA 3.093 56.113 53.050 -0.049 0.000 0.866 90 N CB -0.185 38.272 38.487 -0.050 0.000 0.980 90 N HN 0.658 9.028 8.380 -0.017 0.000 0.430 91 S N -0.580 115.103 115.700 -0.028 0.000 2.419 91 S HA -0.318 4.133 4.470 -0.031 0.000 0.233 91 S C 1.741 176.333 174.600 -0.014 0.000 1.016 91 S CA 2.756 60.943 58.200 -0.021 0.000 0.974 91 S CB -0.632 62.563 63.200 -0.007 0.000 0.786 91 S HN 0.091 8.369 8.310 -0.019 0.021 0.492 92 Q N 1.473 121.275 119.800 0.003 0.000 2.002 92 Q HA -0.293 4.096 4.340 0.081 0.000 0.204 92 Q C 2.376 178.347 176.000 -0.048 0.000 0.988 92 Q CA 2.451 58.283 55.803 0.048 0.000 0.843 92 Q CB -0.656 28.166 28.738 0.141 0.000 0.908 92 Q HN -0.642 7.498 8.270 0.006 0.134 0.420 93 I N -0.239 120.221 120.570 -0.184 0.000 2.353 93 I HA -0.442 3.454 4.170 -0.456 0.000 0.248 93 I C 1.829 177.840 176.117 -0.176 0.000 1.119 93 I CA 3.700 64.807 61.300 -0.321 0.000 1.417 93 I CB -0.406 37.360 38.000 -0.391 0.000 1.078 93 I HN -0.667 7.449 8.210 -0.156 0.000 0.421 94 A N -0.865 121.885 122.820 -0.117 0.000 1.986 94 A HA -0.379 3.889 4.320 -0.086 0.000 0.220 94 A C 2.420 179.971 177.584 -0.055 0.000 1.171 94 A CA 3.432 55.422 52.037 -0.079 0.000 0.640 94 A CB -0.955 18.009 19.000 -0.059 0.000 0.811 94 A HN 0.253 8.336 8.150 -0.110 0.000 0.451 95 E N -2.444 117.733 120.200 -0.038 0.000 2.086 95 E HA -0.142 4.201 4.350 -0.012 0.000 0.190 95 E C 1.875 178.472 176.600 -0.005 0.000 0.975 95 E CA 1.902 58.296 56.400 -0.011 0.000 0.813 95 E CB 0.005 29.713 29.700 0.013 0.000 0.768 95 E HN -0.506 7.709 8.360 -0.041 0.121 0.457 96 E N -1.186 119.009 120.200 -0.008 0.000 2.265 96 E HA -0.183 4.199 4.350 0.054 0.000 0.196 96 E C 1.312 177.896 176.600 -0.027 0.000 0.996 96 E CA 2.087 58.496 56.400 0.015 0.000 0.832 96 E CB 0.228 29.947 29.700 0.031 0.000 0.756 96 E HN -0.448 7.898 8.360 -0.024 0.000 0.491 97 L N -3.266 117.918 121.223 -0.064 0.000 2.316 97 L HA -0.019 4.288 4.340 -0.055 0.000 0.207 97 L C -0.908 175.939 176.870 -0.039 0.000 1.070 97 L CA 0.453 55.255 54.840 -0.063 0.000 0.820 97 L CB 1.451 43.454 42.059 -0.094 0.000 0.992 97 L HN -0.308 7.839 8.230 -0.078 0.037 0.466 98 E N -1.177 119.003 120.200 -0.034 0.000 2.484 98 E HA -0.311 4.027 4.350 -0.020 0.000 0.181 98 E C -1.237 175.349 176.600 -0.024 0.000 1.458 98 E CA 0.737 57.124 56.400 -0.022 0.000 0.667 98 E CB -1.786 27.906 29.700 -0.013 0.000 1.125 98 E HN -0.439 7.789 8.360 -0.041 0.107 0.384 99 L N -0.718 120.488 121.223 -0.028 0.000 2.354 99 L HA 0.636 4.965 4.340 -0.019 0.000 0.269 99 L C -2.239 174.620 176.870 -0.018 0.000 1.005 99 L CA -3.234 51.592 54.840 -0.023 0.000 0.819 99 L CB 1.268 43.310 42.059 -0.029 0.000 1.311 99 L HN -0.502 7.708 8.230 -0.032 0.000 0.423 100 P HA 0.207 4.622 4.420 -0.009 0.000 0.270 100 P C -1.082 176.212 177.300 -0.009 0.000 1.223 100 P CA -1.495 61.600 63.100 -0.008 0.000 0.785 100 P CB -0.617 31.081 31.700 -0.002 0.000 0.923 101 P HA -0.028 4.374 4.420 -0.029 0.000 0.259 101 P C -0.587 176.710 177.300 -0.004 0.000 1.307 101 P CA 0.738 63.828 63.100 -0.017 0.000 0.768 101 P CB -0.015 31.674 31.700 -0.018 0.000 1.199 102 V N -7.826 112.097 119.914 0.015 0.000 3.342 102 V HA 0.212 4.365 4.120 0.055 0.000 0.322 102 V C -0.390 175.756 176.094 0.088 0.000 1.370 102 V CA -0.172 62.156 62.300 0.047 0.000 1.170 102 V CB -0.574 31.269 31.823 0.033 0.000 1.101 102 V HN -0.347 7.713 8.190 0.010 0.135 0.442 103 K N -0.875 119.570 120.400 0.074 0.000 2.637 103 K HA 0.162 4.616 4.320 0.222 0.000 0.184 103 K C -0.175 176.465 176.600 0.066 0.000 1.200 103 K CA 0.113 56.469 56.287 0.115 0.000 1.122 103 K CB 1.131 33.661 32.500 0.049 0.000 0.926 103 K HN -0.673 7.514 8.250 0.029 0.080 0.535 104 V N 1.793 121.694 119.914 -0.023 0.000 2.982 104 V HA -0.525 3.557 4.120 -0.063 0.000 0.265 104 V C 1.160 177.185 176.094 -0.116 0.000 1.122 104 V CA 3.290 65.532 62.300 -0.096 0.000 1.143 104 V CB -0.593 31.141 31.823 -0.148 0.000 0.726 104 V HN 0.157 8.329 8.190 -0.030 0.000 0.507 105 H N 0.002 119.057 119.070 -0.025 0.000 2.460 105 H HA -0.300 4.245 4.556 -0.018 0.000 0.297 105 H C 2.287 177.597 175.328 -0.030 0.000 1.103 105 H CA 3.964 59.998 56.048 -0.022 0.000 1.292 105 H CB -0.792 28.961 29.762 -0.016 0.000 1.376 105 H HN 0.288 8.501 8.280 0.007 0.072 0.531 106 C N -0.809 118.531 119.300 0.066 0.000 3.244 106 C HA -0.378 4.090 4.460 0.012 0.000 0.291 106 C C 1.256 176.223 174.990 -0.038 0.000 1.295 106 C CA 5.524 64.544 59.018 0.004 0.000 1.739 106 C CB 0.270 27.997 27.740 -0.021 0.000 2.165 106 C HN -0.030 8.206 8.230 0.069 0.036 0.497 107 S N 0.417 116.080 115.700 -0.061 0.000 2.421 107 S HA -0.429 3.976 4.470 -0.109 0.000 0.239 107 S C 1.754 176.314 174.600 -0.066 0.000 1.054 107 S CA 3.603 61.753 58.200 -0.084 0.000 1.035 107 S CB -0.308 62.841 63.200 -0.085 0.000 0.840 107 S HN 0.014 8.290 8.310 -0.057 0.000 0.475 108 I N 0.976 121.514 120.570 -0.054 0.000 2.163 108 I HA -0.400 3.742 4.170 -0.047 0.000 0.240 108 I C 1.353 177.455 176.117 -0.025 0.000 1.081 108 I CA 4.373 65.646 61.300 -0.044 0.000 1.353 108 I CB 0.100 38.067 38.000 -0.055 0.000 1.054 108 I HN -0.045 8.101 8.210 -0.053 0.032 0.407 109 L N -1.448 119.768 121.223 -0.010 0.000 2.349 109 L HA -0.344 4.000 4.340 0.007 0.000 0.220 109 L C 1.809 178.666 176.870 -0.020 0.000 1.130 109 L CA 2.544 57.383 54.840 -0.002 0.000 0.791 109 L CB -1.592 40.473 42.059 0.011 0.000 0.918 109 L HN -0.286 7.883 8.230 -0.002 0.060 0.444 110 A N 0.277 123.070 122.820 -0.045 0.000 1.832 110 A HA -0.263 4.016 4.320 -0.069 0.000 0.214 110 A C 1.484 179.040 177.584 -0.046 0.000 1.204 110 A CA 3.077 55.074 52.037 -0.067 0.000 0.606 110 A CB -0.568 18.365 19.000 -0.112 0.000 0.849 110 A HN -0.037 7.920 8.150 -0.049 0.164 0.445 111 E N -0.836 119.338 120.200 -0.043 0.000 2.051 111 E HA -0.398 3.941 4.350 -0.017 0.000 0.192 111 E C 1.830 178.425 176.600 -0.008 0.000 0.991 111 E CA 3.122 59.509 56.400 -0.022 0.000 0.799 111 E CB -0.304 29.383 29.700 -0.021 0.000 0.748 111 E HN -0.640 7.688 8.360 -0.053 0.000 0.449 112 D N -0.808 119.587 120.400 -0.008 0.000 2.158 112 D HA -0.265 4.378 4.640 0.005 0.000 0.197 112 D C 1.885 178.191 176.300 0.011 0.000 0.995 112 D CA 3.080 57.081 54.000 0.003 0.000 0.846 112 D CB -0.167 40.635 40.800 0.004 0.000 0.941 112 D HN -0.024 8.336 8.370 -0.016 0.000 0.456 113 A N -0.087 122.737 122.820 0.008 0.000 1.845 113 A HA -0.329 4.007 4.320 0.026 0.000 0.215 113 A C 1.681 179.278 177.584 0.021 0.000 1.195 113 A CA 3.144 55.192 52.037 0.018 0.000 0.616 113 A CB -0.504 18.504 19.000 0.014 0.000 0.832 113 A HN -0.741 7.207 8.150 -0.002 0.201 0.443 114 I N -1.237 119.341 120.570 0.013 0.000 2.248 114 I HA -0.552 3.629 4.170 0.018 0.000 0.248 114 I C 1.379 177.509 176.117 0.022 0.000 1.107 114 I CA 3.498 64.808 61.300 0.015 0.000 1.373 114 I CB 0.050 38.056 38.000 0.011 0.000 1.055 114 I HN -0.537 7.675 8.210 0.003 0.000 0.418 115 K N -0.468 119.945 120.400 0.021 0.000 2.097 115 K HA -0.370 3.967 4.320 0.028 0.000 0.206 115 K C 1.702 178.324 176.600 0.038 0.000 1.049 115 K CA 3.597 59.901 56.287 0.027 0.000 0.933 115 K CB -0.345 32.168 32.500 0.022 0.000 0.717 115 K HN -0.189 7.972 8.250 0.016 0.099 0.442 116 A N -1.238 121.604 122.820 0.037 0.000 1.898 116 A HA -0.156 4.192 4.320 0.045 0.000 0.216 116 A C 1.869 179.489 177.584 0.061 0.000 1.181 116 A CA 2.808 54.873 52.037 0.046 0.000 0.620 116 A CB -0.997 18.029 19.000 0.042 0.000 0.819 116 A HN -0.188 7.865 8.150 0.032 0.116 0.442 117 A N -0.923 121.932 122.820 0.059 0.000 1.933 117 A HA -0.204 4.304 4.320 0.088 -0.134 0.218 117 A C 2.264 179.912 177.584 0.108 0.000 1.175 117 A CA 2.641 54.723 52.037 0.075 0.000 0.628 117 A CB -0.496 18.532 19.000 0.047 0.000 0.814 117 A HN -0.292 7.886 8.150 0.047 0.000 0.444 118 I N -2.286 118.332 120.570 0.081 0.000 2.286 118 I HA -0.535 3.719 4.170 0.140 0.000 0.245 118 I C 1.667 177.875 176.117 0.151 0.000 1.104 118 I CA 3.602 64.971 61.300 0.115 0.000 1.397 118 I CB -0.178 37.859 38.000 0.062 0.000 1.072 118 I HN -0.183 8.053 8.210 0.055 0.007 0.417 119 A N -0.074 122.806 122.820 0.100 0.000 1.877 119 A HA -0.396 3.970 4.320 0.077 0.000 0.216 119 A C 1.933 179.569 177.584 0.086 0.000 1.186 119 A CA 3.490 55.576 52.037 0.081 0.000 0.620 119 A CB -0.920 18.114 19.000 0.057 0.000 0.822 119 A HN 0.044 8.242 8.150 0.080 0.000 0.443 120 D N -2.365 118.092 120.400 0.096 0.000 2.317 120 D HA -0.143 4.531 4.640 0.056 0.000 0.211 120 D C 2.003 178.366 176.300 0.105 0.000 0.966 120 D CA 2.998 57.048 54.000 0.083 0.000 0.876 120 D CB 0.290 41.139 40.800 0.080 0.000 0.927 120 D HN -0.119 8.309 8.370 0.097 0.000 0.519 121 Y N -0.019 120.297 120.300 0.026 0.000 2.337 121 Y HA -0.254 4.312 4.550 0.027 0.000 0.293 121 Y C 0.167 176.081 175.900 0.024 0.000 1.123 121 Y CA 2.522 60.637 58.100 0.026 0.000 1.201 121 Y CB 0.529 39.005 38.460 0.027 0.000 1.011 121 Y HN -0.552 7.703 8.280 0.247 0.173 0.545 122 K N -2.719 117.702 120.400 0.034 0.000 2.323 122 K HA -0.122 4.107 4.320 -0.152 0.000 0.197 122 K C 1.607 178.176 176.600 -0.051 0.000 1.043 122 K CA 0.991 57.255 56.287 -0.039 0.000 0.997 122 K CB 0.415 32.953 32.500 0.063 0.000 0.807 122 K HN -0.312 8.023 8.250 0.142 0.000 0.497 123 A N -0.979 121.830 122.820 -0.018 0.000 2.119 123 A HA -0.107 4.209 4.320 -0.006 0.000 0.216 123 A C 0.965 178.532 177.584 -0.028 0.000 1.152 123 A CA 1.948 53.979 52.037 -0.010 0.000 0.708 123 A CB -0.552 18.457 19.000 0.014 0.000 0.805 123 A HN -0.253 7.904 8.150 0.011 0.000 0.460 124 K N -3.168 117.192 120.400 -0.066 0.000 2.632 124 K HA -0.158 4.147 4.320 -0.025 0.000 0.196 124 K C -0.584 175.970 176.600 -0.075 0.000 1.023 124 K CA 0.080 56.326 56.287 -0.067 0.000 1.098 124 K CB -1.242 31.194 32.500 -0.106 0.000 0.862 124 K HN -0.435 7.720 8.250 -0.092 0.040 0.504 125 Q N -5.822 113.937 119.800 -0.067 0.000 2.354 125 Q HA 0.138 4.451 4.340 -0.044 0.000 0.276 125 Q C -0.564 175.413 176.000 -0.038 0.000 0.774 125 Q CA -0.349 55.418 55.803 -0.060 0.000 1.046 125 Q CB 0.013 28.693 28.738 -0.096 0.000 1.381 125 Q HN -0.733 7.347 8.270 -0.058 0.155 0.378 126 G N 0.232 109.021 108.800 -0.019 0.000 2.754 126 G HA2 -0.026 3.926 3.960 -0.013 0.000 0.210 126 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.210 126 G C -0.590 174.310 174.900 0.000 0.000 2.092 126 G CA -0.024 45.071 45.100 -0.008 0.000 0.766 126 G HN -0.438 7.846 8.290 -0.010 0.000 0.745 127 L N 1.168 122.399 121.223 0.014 0.000 2.418 127 L HA -0.047 4.308 4.340 0.025 0.000 0.218 127 L C 0.651 177.546 176.870 0.041 0.000 1.125 127 L CA 0.482 55.339 54.840 0.028 0.000 0.835 127 L CB -0.054 42.022 42.059 0.027 0.000 0.953 127 L HN 0.074 8.313 8.230 0.016 0.000 0.454 128 E N -4.082 116.145 120.200 0.045 0.000 3.333 128 E HA -0.452 3.983 4.350 0.141 0.000 0.342 128 E C -0.604 176.090 176.600 0.156 0.000 1.501 128 E CA 1.794 58.247 56.400 0.087 0.000 1.770 128 E CB -1.110 28.558 29.700 -0.053 0.000 1.817 128 E HN 0.143 8.486 8.360 0.039 0.041 0.485 129 H N -2.861 116.232 119.070 0.039 0.000 2.927 129 H HA 0.377 4.979 4.556 0.078 0.000 0.316 129 H C -1.113 174.238 175.328 0.039 0.000 1.403 129 H CA -0.880 55.197 56.048 0.049 0.000 1.288 129 H CB 1.444 31.223 29.762 0.027 0.000 1.944 129 H HN 0.120 8.091 8.280 -0.516 0.000 0.629 130 H N -2.415 116.612 119.070 -0.073 0.000 3.640 130 H HA -0.012 4.390 4.556 -0.256 0.000 0.240 130 H C -1.217 173.958 175.328 -0.255 0.000 1.003 130 H CA 0.507 56.451 56.048 -0.173 0.000 1.082 130 H CB 1.872 31.591 29.762 -0.072 0.000 1.327 130 H HN 0.130 8.520 8.280 0.183 0.000 0.692 131 H N 0.010 118.977 119.070 -0.172 0.000 2.717 131 H HA 0.265 4.615 4.556 -0.344 0.000 0.366 131 H C -1.129 174.067 175.328 -0.220 0.000 1.132 131 H CA 0.507 56.413 56.048 -0.236 0.000 1.180 131 H CB 1.697 31.454 29.762 -0.008 0.000 1.678 131 H HN -0.171 8.167 8.280 0.096 0.000 0.537 132 H N 1.280 120.488 119.070 0.230 0.000 3.212 132 H HA 0.152 4.798 4.556 0.151 0.000 0.214 132 H C -1.276 174.063 175.328 0.019 0.000 1.287 132 H CA -1.131 54.979 56.048 0.103 0.000 1.391 132 H CB -1.743 27.986 29.762 -0.054 0.000 2.270 132 H HN 0.120 8.410 8.280 0.017 0.000 0.582 133 H N -0.867 118.434 119.070 0.384 0.000 3.177 133 H HA -0.301 4.410 4.556 0.259 0.000 0.313 133 H C -0.072 175.387 175.328 0.218 0.000 0.983 133 H CA 0.495 56.705 56.048 0.269 0.000 1.358 133 H CB 0.385 30.281 29.762 0.223 0.000 1.294 133 H HN 0.335 9.125 8.280 0.850 0.000 0.587 134 H N 0.000 119.073 119.070 0.004 0.000 2.539 134 H HA 0.000 4.447 4.556 -0.182 0.000 0.296 134 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 134 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 134 H HN 0.000 8.440 8.280 0.267 0.000 0.496