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 1qtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMAGEDVGA PPDHLWVHQE GIYRDEYQRT WVAVVEEETS FLRARVQQIQ DATA SEQUENCE VPLGDAARPS HLLTSQLPLM WQLYPEERYM DNNSRLWQIQ HHLMVRGVQE DATA SEQUENCE LLLKLLPDDR SPGIH 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 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.128 45.100 0.046 0.000 0.502 2 S N -0.020 115.709 115.700 0.047 0.000 2.507 2 S HA -0.195 4.278 4.470 0.005 0.000 0.235 2 S C 1.554 176.132 174.600 -0.036 0.000 0.988 2 S CA 1.682 59.891 58.200 0.016 0.000 0.944 2 S CB -0.088 63.146 63.200 0.056 0.000 0.762 2 S HN 0.193 8.550 8.310 0.080 0.000 0.526 3 M N -1.441 118.142 119.600 -0.030 0.000 3.759 3 M HA 0.155 4.555 4.480 -0.132 0.000 0.190 3 M C -1.965 174.306 176.300 -0.049 0.000 1.478 3 M CA -1.105 54.150 55.300 -0.076 0.000 1.691 3 M CB -2.179 30.378 32.600 -0.072 0.000 1.113 3 M HN -0.519 7.726 8.290 0.024 0.060 0.542 4 A N 0.652 123.442 122.820 -0.051 0.000 2.488 4 A HA 0.025 4.329 4.320 -0.026 0.000 0.249 4 A C 1.263 178.820 177.584 -0.045 0.000 1.083 4 A CA 1.081 53.095 52.037 -0.039 0.000 0.768 4 A CB 0.198 19.176 19.000 -0.036 0.000 1.017 4 A HN -0.009 8.010 8.150 -0.063 0.093 0.496 5 G N 5.592 114.371 108.800 -0.035 0.000 5.266 5 G HA2 -0.473 3.470 3.960 -0.029 0.000 0.262 5 G HA3 -0.473 3.464 3.960 -0.038 0.000 0.262 5 G C 0.491 175.367 174.900 -0.041 0.000 1.359 5 G CA 1.247 46.326 45.100 -0.035 0.000 0.955 5 G HN 0.576 8.850 8.290 -0.027 0.000 0.754 6 E N 6.034 126.202 120.200 -0.054 0.000 2.222 6 E HA 0.009 4.327 4.350 -0.053 0.000 0.312 6 E C -1.275 175.285 176.600 -0.066 0.000 1.263 6 E CA -1.350 55.013 56.400 -0.062 0.000 1.356 6 E CB -0.531 29.124 29.700 -0.076 0.000 1.180 6 E HN -0.163 8.107 8.360 -0.061 0.053 0.494 7 D N 0.486 120.860 120.400 -0.043 0.000 2.361 7 D HA -0.172 4.586 4.640 -0.024 -0.132 0.239 7 D C 0.147 176.436 176.300 -0.019 0.000 1.200 7 D CA 1.156 55.142 54.000 -0.024 0.000 0.915 7 D CB 1.140 41.934 40.800 -0.010 0.000 1.170 7 D HN -0.267 8.018 8.370 -0.037 0.063 0.444 8 V N 1.806 121.735 119.914 0.024 0.000 3.337 8 V HA 0.218 4.341 4.120 0.006 0.000 0.307 8 V C 0.333 176.472 176.094 0.075 0.000 1.505 8 V CA -1.085 61.252 62.300 0.062 0.000 1.072 8 V CB 0.988 32.907 31.823 0.161 0.000 0.929 8 V HN 0.043 8.261 8.190 0.047 0.000 0.455 9 G N 2.099 110.930 108.800 0.052 0.000 4.236 9 G HA2 -0.382 3.595 3.960 0.027 0.000 0.222 9 G HA3 -0.382 3.587 3.960 0.014 0.000 0.222 9 G C -0.961 173.992 174.900 0.089 0.000 1.354 9 G CA 0.975 46.101 45.100 0.043 0.000 0.966 9 G HN -0.590 8.075 8.290 0.039 -0.352 0.624 10 A N 1.141 124.052 122.820 0.153 0.000 2.566 10 A HA 0.404 4.785 4.320 0.102 0.000 0.297 10 A C -3.022 174.668 177.584 0.177 0.000 1.059 10 A CA -1.794 50.329 52.037 0.143 0.000 0.691 10 A CB 1.173 20.239 19.000 0.110 0.000 1.282 10 A HN -0.141 8.040 8.150 0.183 0.079 0.401 11 P HA 0.341 4.419 4.420 -0.570 0.000 0.272 11 P C -2.178 174.983 177.300 -0.231 0.000 1.240 11 P CA -1.543 61.327 63.100 -0.383 0.000 0.791 11 P CB -0.318 31.034 31.700 -0.580 0.000 0.978 12 P HA -0.056 4.137 4.420 -0.706 -0.196 0.269 12 P C 0.078 177.118 177.300 -0.432 0.000 1.263 12 P CA -0.253 62.554 63.100 -0.489 0.000 0.813 12 P CB -0.019 31.348 31.700 -0.555 0.000 0.868 13 D N 4.061 124.155 120.400 -0.510 0.000 2.263 13 D HA -0.323 4.114 4.640 -0.340 0.000 0.208 13 D C -1.161 174.979 176.300 -0.267 0.000 0.971 13 D CA 2.079 55.859 54.000 -0.366 0.000 0.867 13 D CB 0.671 41.294 40.800 -0.294 0.000 0.929 13 D HN 0.582 8.991 8.370 -0.594 -0.395 0.492 14 H N -8.386 110.486 119.070 -0.331 0.000 2.894 14 H HA 0.760 5.420 4.556 -0.108 -0.169 0.368 14 H C -2.280 172.785 175.328 -0.437 0.000 1.181 14 H CA -2.754 53.078 56.048 -0.361 0.000 1.146 14 H CB 3.339 32.690 29.762 -0.685 0.000 1.839 14 H HN -0.696 6.926 8.280 -1.013 0.050 0.557 15 L N -0.914 120.240 121.223 -0.114 0.000 2.385 15 L HA 0.452 4.914 4.340 -0.122 -0.195 0.273 15 L C -1.662 175.370 176.870 0.269 0.000 0.990 15 L CA -1.483 53.339 54.840 -0.030 0.000 0.821 15 L CB 3.606 45.572 42.059 -0.155 0.000 1.279 15 L HN 0.074 8.339 8.230 0.058 0.000 0.412 16 W N 3.052 124.554 121.300 0.336 0.000 2.361 16 W HA 0.452 5.179 4.660 0.111 0.000 0.314 16 W C -0.657 175.873 176.519 0.018 0.000 1.041 16 W CA -2.339 55.097 57.345 0.152 0.000 1.241 16 W CB 1.490 30.988 29.460 0.064 0.000 1.279 16 W HN 0.540 8.975 8.180 0.425 0.000 0.436 17 V N 4.438 124.293 119.914 -0.100 0.000 2.655 17 V HA -0.346 3.353 4.120 -0.914 -0.127 0.300 17 V C -1.631 174.384 176.094 -0.131 0.000 1.044 17 V CA 1.430 63.346 62.300 -0.641 0.000 1.095 17 V CB 0.789 31.924 31.823 -1.147 0.000 0.952 17 V HN 0.787 8.976 8.190 -0.002 0.000 0.485 18 H N 8.402 127.353 119.070 -0.197 0.000 3.329 18 H HA 0.424 4.961 4.556 -0.033 0.000 0.234 18 H C -1.370 173.953 175.328 -0.008 0.000 0.957 18 H CA -0.164 55.858 56.048 -0.044 0.000 1.066 18 H CB 3.655 33.437 29.762 0.033 0.000 1.435 18 H HN 1.102 9.288 8.280 -0.156 0.000 0.513 19 Q N -2.401 117.360 119.800 -0.064 0.000 2.605 19 Q HA 0.290 4.581 4.340 -0.082 0.000 0.296 19 Q C -1.741 174.312 176.000 0.089 0.000 1.056 19 Q CA -1.723 54.067 55.803 -0.023 0.000 0.778 19 Q CB 4.339 33.105 28.738 0.046 0.000 1.497 19 Q HN -0.022 8.210 8.270 -0.064 0.000 0.443 20 E N 1.509 121.789 120.200 0.135 0.000 2.168 20 E HA -0.446 4.196 4.350 0.488 0.000 0.254 20 E C 0.816 177.535 176.600 0.200 0.000 1.228 20 E CA 1.005 57.549 56.400 0.240 0.000 0.956 20 E CB -2.055 27.705 29.700 0.101 0.000 1.031 20 E HN 0.452 8.853 8.360 0.068 0.000 0.441 21 G N 3.397 112.315 108.800 0.197 0.000 2.160 21 G HA2 -0.514 3.448 3.960 0.004 0.000 0.251 21 G HA3 -0.514 3.531 3.960 0.141 0.000 0.251 21 G C -1.490 173.444 174.900 0.056 0.000 1.008 21 G CA 0.767 45.905 45.100 0.063 0.000 0.724 21 G HN 0.585 9.114 8.290 0.397 0.000 0.514 22 I N -0.829 119.692 120.570 -0.081 0.000 2.439 22 I HA 0.532 5.021 4.170 0.234 -0.179 0.285 22 I C -1.470 174.594 176.117 -0.089 0.000 1.021 22 I CA -0.977 60.365 61.300 0.070 0.000 1.091 22 I CB 2.276 40.348 38.000 0.121 0.000 1.242 22 I HN -0.072 7.855 8.210 -0.225 0.148 0.439 23 Y N 6.452 126.837 120.300 0.142 0.000 2.392 23 Y HA 0.500 5.304 4.550 0.143 -0.169 0.323 23 Y C -0.584 175.474 175.900 0.264 0.000 1.291 23 Y CA -1.024 57.177 58.100 0.168 0.000 1.345 23 Y CB 2.663 41.191 38.460 0.115 0.000 1.320 23 Y HN 1.218 9.709 8.280 0.537 0.112 0.518 24 R N -0.878 119.855 120.500 0.389 0.000 2.750 24 R HA 0.515 5.241 4.340 0.396 -0.148 0.281 24 R C -1.387 175.081 176.300 0.280 0.000 0.972 24 R CA -1.902 54.409 56.100 0.352 0.000 0.912 24 R CB 4.381 34.830 30.300 0.248 0.000 1.187 24 R HN 0.656 9.059 8.270 0.400 0.107 0.464 25 D N 3.761 124.329 120.400 0.280 0.000 2.377 25 D HA 0.160 4.654 4.640 -0.243 0.000 0.245 25 D C 0.919 177.139 176.300 -0.133 0.000 1.196 25 D CA -0.474 53.536 54.000 0.018 0.000 0.962 25 D CB 3.045 44.029 40.800 0.308 0.000 1.127 25 D HN 0.434 9.041 8.370 0.396 0.000 0.471 26 E N -0.061 119.764 120.200 -0.625 0.000 2.204 26 E HA -0.258 4.046 4.350 -0.075 0.000 0.194 26 E C 0.818 177.342 176.600 -0.126 0.000 0.989 26 E CA 2.497 58.620 56.400 -0.462 0.000 0.824 26 E CB -0.217 29.001 29.700 -0.804 0.000 0.756 26 E HN 0.471 8.298 8.360 -0.887 0.000 0.477 27 Y N -2.359 117.957 120.300 0.027 0.000 2.529 27 Y HA -0.122 4.459 4.550 0.053 0.000 0.290 27 Y C -0.563 175.390 175.900 0.088 0.000 1.177 27 Y CA -1.076 57.062 58.100 0.062 0.000 1.305 27 Y CB -0.795 37.704 38.460 0.065 0.000 1.047 27 Y HN -0.578 7.764 8.280 -0.407 -0.306 0.522 28 Q N -6.473 113.457 119.800 0.217 0.000 2.503 28 Q HA -0.448 4.087 4.340 0.192 -0.079 0.267 28 Q C -1.861 174.231 176.000 0.155 0.000 1.030 28 Q CA 1.074 56.985 55.803 0.180 0.000 1.041 28 Q CB -2.166 26.663 28.738 0.151 0.000 1.406 28 Q HN -0.547 7.604 8.270 0.169 0.220 0.524 29 R N -2.871 117.743 120.500 0.191 0.000 2.732 29 R HA 0.179 4.577 4.340 0.096 0.000 0.278 29 R C -0.598 175.819 176.300 0.196 0.000 0.976 29 R CA -1.745 54.439 56.100 0.140 0.000 0.963 29 R CB 2.182 32.540 30.300 0.096 0.000 1.150 29 R HN -0.403 7.991 8.270 0.246 0.023 0.478 30 T N 0.177 114.804 114.554 0.122 0.000 2.909 30 T HA 0.412 5.084 4.350 0.294 -0.146 0.286 30 T C -0.909 173.894 174.700 0.171 0.000 1.002 30 T CA -1.322 60.895 62.100 0.195 0.000 1.074 30 T CB 0.992 69.944 68.868 0.140 0.000 0.984 30 T HN 0.209 8.487 8.240 0.064 0.000 0.495 31 W N 2.746 124.127 121.300 0.135 0.000 2.543 31 W HA 0.200 5.090 4.660 0.097 -0.172 0.318 31 W C -1.340 175.286 176.519 0.178 0.000 1.002 31 W CA -0.982 56.444 57.345 0.135 0.000 1.302 31 W CB 2.460 31.997 29.460 0.129 0.000 1.299 31 W HN 1.160 9.535 8.180 0.507 0.110 0.424 32 V N 7.138 127.252 119.914 0.334 0.000 2.439 32 V HA 0.083 4.485 4.120 0.261 -0.125 0.271 32 V C -1.174 175.092 176.094 0.286 0.000 1.040 32 V CA 0.450 62.906 62.300 0.260 0.000 1.002 32 V CB 0.390 32.307 31.823 0.157 0.000 1.000 32 V HN 1.183 9.423 8.190 0.252 0.102 0.477 33 A N 9.257 132.269 122.820 0.321 0.000 2.289 33 A HA 0.506 5.103 4.320 0.200 -0.157 0.298 33 A C -1.605 176.103 177.584 0.206 0.000 1.208 33 A CA -1.212 50.984 52.037 0.265 0.000 0.845 33 A CB 0.912 20.130 19.000 0.363 0.000 1.125 33 A HN 0.885 9.132 8.150 0.346 0.110 0.517 34 V N 0.403 120.414 119.914 0.161 0.000 3.158 34 V HA 0.666 4.876 4.120 0.150 0.000 0.315 34 V C -1.928 174.254 176.094 0.146 0.000 1.148 34 V CA -2.671 59.715 62.300 0.142 0.000 1.042 34 V CB 2.890 34.781 31.823 0.113 0.000 1.101 34 V HN 0.742 8.907 8.190 0.142 0.110 0.448 35 V N 0.767 120.767 119.914 0.143 0.000 2.962 35 V HA 0.810 5.211 4.120 0.173 -0.177 0.313 35 V C -1.560 174.608 176.094 0.123 0.000 1.099 35 V CA -2.140 60.257 62.300 0.161 0.000 0.971 35 V CB 3.770 35.714 31.823 0.201 0.000 1.028 35 V HN 0.159 8.426 8.190 0.130 0.000 0.430 36 E N 5.668 125.939 120.200 0.118 0.000 2.445 36 E HA 0.440 4.848 4.350 0.096 0.000 0.273 36 E C -2.293 174.371 176.600 0.107 0.000 0.961 36 E CA -2.064 54.394 56.400 0.097 0.000 0.807 36 E CB 3.548 33.290 29.700 0.070 0.000 1.362 36 E HN 0.975 9.418 8.360 0.139 0.000 0.453 37 E N -0.757 119.499 120.200 0.093 0.000 2.299 37 E HA 0.425 4.934 4.350 0.113 -0.092 0.265 37 E C -0.617 176.038 176.600 0.092 0.000 0.911 37 E CA -1.084 55.374 56.400 0.098 0.000 0.789 37 E CB 3.056 32.810 29.700 0.091 0.000 1.246 37 E HN 0.247 8.655 8.360 0.081 0.000 0.427 38 E N 0.472 120.748 120.200 0.127 0.000 2.445 38 E HA 0.504 4.916 4.350 0.102 0.000 0.273 38 E C 0.851 177.544 176.600 0.154 0.000 0.961 38 E CA -1.409 55.081 56.400 0.152 0.000 0.807 38 E CB 2.428 32.240 29.700 0.187 0.000 1.362 38 E HN 0.476 8.824 8.360 0.147 0.101 0.453 39 T N 1.286 115.926 114.554 0.143 0.000 3.025 39 T HA -0.166 4.202 4.350 0.031 0.000 0.270 39 T C 0.119 174.803 174.700 -0.026 0.000 1.126 39 T CA 2.359 64.494 62.100 0.059 0.000 1.105 39 T CB 0.192 69.098 68.868 0.064 0.000 0.884 39 T HN 0.122 8.452 8.240 0.150 0.000 0.522 40 S N -1.276 114.372 115.700 -0.086 0.000 3.078 40 S HA 0.212 4.516 4.470 -0.277 0.000 0.248 40 S C -1.661 172.529 174.600 -0.682 0.000 0.857 40 S CA 0.145 58.095 58.200 -0.417 0.000 1.139 40 S CB 0.586 63.457 63.200 -0.548 0.000 1.186 40 S HN -0.438 7.871 8.310 0.153 0.093 0.567 41 F N 0.125 120.023 119.950 -0.088 0.000 2.643 41 F HA 0.443 4.995 4.527 -0.147 -0.113 0.314 41 F C -1.966 173.777 175.800 -0.094 0.000 1.096 41 F CA -0.805 57.130 58.000 -0.108 0.000 0.953 41 F CB 4.979 43.931 39.000 -0.080 0.000 1.345 41 F HN 0.096 8.334 8.300 0.093 0.117 0.468 42 L N -3.962 117.314 121.223 0.088 0.000 2.362 42 L HA 0.672 5.183 4.340 0.121 -0.098 0.271 42 L C -1.732 175.196 176.870 0.096 0.000 1.002 42 L CA -0.718 54.173 54.840 0.085 0.000 0.818 42 L CB 3.418 45.533 42.059 0.093 0.000 1.298 42 L HN 0.099 8.361 8.230 0.053 0.000 0.420 43 R N 2.116 122.716 120.500 0.167 0.000 2.435 43 R HA 0.680 5.321 4.340 0.210 -0.175 0.308 43 R C -1.713 174.733 176.300 0.242 0.000 0.975 43 R CA -1.766 54.438 56.100 0.175 0.000 0.867 43 R CB 3.625 33.954 30.300 0.049 0.000 1.171 43 R HN 1.114 9.372 8.270 0.159 0.108 0.470 44 A N 7.253 130.298 122.820 0.376 0.000 2.362 44 A HA 0.481 5.094 4.320 0.231 -0.154 0.276 44 A C -2.005 175.580 177.584 0.002 0.000 1.153 44 A CA -1.109 51.057 52.037 0.216 0.000 0.813 44 A CB 1.580 20.707 19.000 0.212 0.000 1.081 44 A HN 1.233 9.567 8.150 0.479 0.104 0.507 45 R N 6.085 126.596 120.500 0.018 0.000 2.204 45 R HA 0.404 4.823 4.340 -0.100 -0.139 0.341 45 R C -1.313 175.001 176.300 0.024 0.000 1.035 45 R CA -1.129 54.960 56.100 -0.019 0.000 0.887 45 R CB 1.085 31.398 30.300 0.023 0.000 1.114 45 R HN 0.778 8.971 8.270 0.077 0.123 0.473 46 V N 6.982 126.881 119.914 -0.024 0.000 2.439 46 V HA 0.403 4.802 4.120 0.168 -0.179 0.282 46 V C -1.752 174.588 176.094 0.409 0.000 1.039 46 V CA -0.403 61.971 62.300 0.123 0.000 0.913 46 V CB 1.096 32.790 31.823 -0.214 0.000 0.983 46 V HN 1.109 9.121 8.190 -0.118 0.106 0.460 47 Q N 6.127 126.171 119.800 0.408 0.000 2.292 47 Q HA 0.521 5.093 4.340 0.139 -0.149 0.270 47 Q C -2.133 173.814 176.000 -0.087 0.000 1.024 47 Q CA -1.698 54.202 55.803 0.161 0.000 0.768 47 Q CB 4.476 33.268 28.738 0.091 0.000 1.250 47 Q HN 1.064 9.420 8.270 0.339 0.117 0.447 48 Q N 8.322 127.707 119.800 -0.691 0.000 2.307 48 Q HA 0.319 4.330 4.340 -0.817 -0.160 0.259 48 Q C -1.509 174.248 176.000 -0.404 0.000 0.998 48 Q CA -0.096 55.146 55.803 -0.936 0.000 0.923 48 Q CB 0.904 28.695 28.738 -1.578 0.000 1.196 48 Q HN 0.812 8.514 8.270 -0.746 0.122 0.416 49 I N 1.236 121.672 120.570 -0.224 0.000 2.722 49 I HA 0.412 4.506 4.170 -0.126 0.000 0.292 49 I C -1.782 174.305 176.117 -0.050 0.000 1.267 49 I CA -1.913 59.322 61.300 -0.109 0.000 1.036 49 I CB 3.458 41.425 38.000 -0.055 0.000 1.281 49 I HN 0.568 8.650 8.210 -0.212 0.000 0.423 50 Q N 7.451 127.230 119.800 -0.035 0.000 2.286 50 Q HA 0.246 4.588 4.340 0.003 0.000 0.265 50 Q C -0.388 175.624 176.000 0.020 0.000 1.080 50 Q CA 0.111 55.911 55.803 -0.004 0.000 0.906 50 Q CB -0.272 28.461 28.738 -0.009 0.000 1.227 50 Q HN 0.356 8.597 8.270 -0.049 0.000 0.409 51 V N 1.750 121.691 119.914 0.044 0.000 2.914 51 V HA 0.602 4.749 4.120 0.046 0.000 0.314 51 V C -2.414 173.723 176.094 0.072 0.000 1.084 51 V CA -4.178 58.157 62.300 0.059 0.000 0.963 51 V CB 2.591 34.458 31.823 0.073 0.000 1.025 51 V HN 0.103 8.325 8.190 0.053 0.000 0.432 52 P HA 0.093 4.553 4.420 0.066 0.000 0.270 52 P C -0.933 176.437 177.300 0.117 0.000 1.242 52 P CA -0.345 62.800 63.100 0.075 0.000 0.768 52 P CB 0.002 31.737 31.700 0.058 0.000 0.820 53 L N 3.044 124.349 121.223 0.136 0.000 2.506 53 L HA -0.307 4.405 4.340 0.401 -0.132 0.281 53 L C 1.127 178.158 176.870 0.267 0.000 1.228 53 L CA 0.861 55.855 54.840 0.256 0.000 0.850 53 L CB -0.430 41.685 42.059 0.095 0.000 1.110 53 L HN 0.243 8.530 8.230 0.095 0.000 0.496 54 G N 1.912 110.951 108.800 0.399 0.000 2.509 54 G HA2 -0.159 3.866 3.960 0.109 0.000 0.216 54 G HA3 -0.159 3.843 3.960 0.070 0.000 0.216 54 G C -2.150 172.663 174.900 -0.145 0.000 3.092 54 G CA -0.680 44.486 45.100 0.109 0.000 0.700 54 G HN 0.163 9.070 8.290 1.028 0.000 0.451 55 D N 2.699 122.939 120.400 -0.267 0.000 2.412 55 D HA -0.206 3.824 4.640 -1.340 -0.194 0.257 55 D C 0.703 176.828 176.300 -0.291 0.000 1.217 55 D CA 0.758 54.425 54.000 -0.555 0.000 0.897 55 D CB 0.805 41.477 40.800 -0.213 0.000 1.132 55 D HN -0.158 8.203 8.370 -0.015 0.000 0.493 56 A N 5.880 128.528 122.820 -0.287 0.000 2.462 56 A HA 0.045 4.290 4.320 -0.125 0.000 0.261 56 A C -0.083 177.427 177.584 -0.123 0.000 1.323 56 A CA -0.563 51.383 52.037 -0.151 0.000 0.913 56 A CB -0.093 18.843 19.000 -0.105 0.000 1.028 56 A HN 0.615 8.514 8.150 -0.417 0.000 0.511 57 A N -1.368 121.379 122.820 -0.123 0.000 3.790 57 A HA -0.385 3.880 4.320 -0.091 0.000 0.269 57 A C -0.840 176.675 177.584 -0.114 0.000 1.009 57 A CA 1.477 53.453 52.037 -0.102 0.000 1.029 57 A CB -1.202 17.745 19.000 -0.088 0.000 1.060 57 A HN -0.494 7.632 8.150 -0.147 -0.064 0.818 58 R N -7.751 112.654 120.500 -0.159 0.000 3.322 58 R HA -0.377 3.611 4.340 -0.587 0.000 0.266 58 R C -1.786 174.307 176.300 -0.344 0.000 1.072 58 R CA 0.059 55.987 56.100 -0.287 0.000 0.715 58 R CB -2.944 27.340 30.300 -0.027 0.000 1.199 58 R HN -0.196 7.848 8.270 -0.150 0.136 0.421 59 P HA -0.094 4.230 4.420 -0.160 0.000 0.215 59 P C 1.221 178.368 177.300 -0.255 0.000 1.157 59 P CA 2.608 65.579 63.100 -0.215 0.000 0.859 59 P CB 0.040 31.648 31.700 -0.154 0.000 0.786 60 S N 0.030 115.508 115.700 -0.370 0.000 2.380 60 S HA -0.441 3.931 4.470 -0.163 0.000 0.229 60 S C 2.039 176.477 174.600 -0.269 0.000 1.050 60 S CA 3.850 61.850 58.200 -0.333 0.000 1.100 60 S CB -0.722 62.246 63.200 -0.387 0.000 0.984 60 S HN 0.098 8.148 8.310 -0.435 0.000 0.434 61 H N 2.295 121.331 119.070 -0.056 0.000 2.470 61 H HA 0.127 4.659 4.556 -0.040 0.000 0.289 61 H C 2.358 177.656 175.328 -0.049 0.000 1.033 61 H CA 1.388 57.399 56.048 -0.062 0.000 1.331 61 H CB 0.134 29.826 29.762 -0.117 0.000 1.414 61 H HN -0.167 7.255 8.280 -1.430 0.000 0.545 62 L N 0.350 121.541 121.223 -0.053 0.000 1.976 62 L HA -0.357 3.977 4.340 -0.010 0.000 0.209 62 L C 1.278 178.130 176.870 -0.029 0.000 1.071 62 L CA 2.992 57.810 54.840 -0.036 0.000 0.746 62 L CB 0.100 42.123 42.059 -0.059 0.000 0.890 62 L HN -0.125 8.017 8.230 -0.148 0.000 0.432 63 L N -1.404 119.788 121.223 -0.053 0.000 2.017 63 L HA -0.271 4.047 4.340 -0.036 0.000 0.208 63 L C 1.460 178.315 176.870 -0.025 0.000 1.073 63 L CA 3.286 58.101 54.840 -0.042 0.000 0.745 63 L CB -0.341 41.684 42.059 -0.056 0.000 0.894 63 L HN 0.185 8.362 8.230 -0.089 0.000 0.432 64 T N -3.454 111.094 114.554 -0.010 0.000 2.564 64 T HA -0.277 4.062 4.350 -0.018 0.000 0.259 64 T C 0.731 175.446 174.700 0.024 0.000 1.087 64 T CA 2.731 64.837 62.100 0.010 0.000 1.184 64 T CB 0.399 69.300 68.868 0.056 0.000 0.864 64 T HN 0.064 8.295 8.240 -0.015 0.000 0.403 65 S N -0.674 115.060 115.700 0.055 0.000 3.419 65 S HA -0.404 4.351 4.470 0.078 -0.239 0.350 65 S C 0.438 175.107 174.600 0.115 0.000 1.128 65 S CA 1.472 59.715 58.200 0.071 0.000 0.999 65 S CB -1.151 62.076 63.200 0.044 0.000 0.923 65 S HN -0.222 8.129 8.310 0.069 0.000 0.522 66 Q N 0.127 120.012 119.800 0.141 0.000 1.916 66 Q HA -0.187 4.293 4.340 0.232 0.000 0.203 66 Q C -0.020 176.219 176.000 0.399 0.000 0.983 66 Q CA 2.148 58.099 55.803 0.246 0.000 0.846 66 Q CB 0.402 29.285 28.738 0.242 0.000 0.909 66 Q HN 0.192 8.466 8.270 0.114 0.064 0.427 67 L N -2.328 119.090 121.223 0.325 0.000 2.426 67 L HA 0.008 4.391 4.340 0.072 0.000 0.271 67 L C -1.494 175.285 176.870 -0.152 0.000 1.169 67 L CA -1.142 53.727 54.840 0.048 0.000 0.836 67 L CB -1.039 41.006 42.059 -0.024 0.000 1.112 67 L HN -0.325 8.056 8.230 0.251 0.000 0.465 68 P HA 0.213 4.558 4.420 -0.124 0.000 0.284 68 P C -0.370 176.788 177.300 -0.237 0.000 1.292 68 P CA -0.974 61.918 63.100 -0.346 0.000 0.800 68 P CB 1.931 33.316 31.700 -0.526 0.000 1.188 69 L N -1.490 119.663 121.223 -0.118 0.000 2.056 69 L HA -0.071 4.220 4.340 -0.083 0.000 0.207 69 L C -0.340 176.529 176.870 -0.001 0.000 1.078 69 L CA 1.873 56.677 54.840 -0.060 0.000 0.749 69 L CB 0.825 42.874 42.059 -0.016 0.000 0.901 69 L HN 0.116 8.491 8.230 -0.092 -0.201 0.433 70 M N -5.624 113.979 119.600 0.004 0.000 2.484 70 M HA 0.559 5.363 4.480 0.240 -0.181 0.289 70 M C -2.411 173.885 176.300 -0.006 0.000 1.206 70 M CA -0.754 54.624 55.300 0.130 0.000 0.892 70 M CB 3.923 36.692 32.600 0.282 0.000 1.712 70 M HN -0.180 8.424 8.290 -0.058 -0.349 0.462 71 W N 1.483 122.777 121.300 -0.010 0.000 2.639 71 W HA 0.678 5.444 4.660 -0.057 -0.140 0.347 71 W C -1.336 175.230 176.519 0.078 0.000 1.067 71 W CA -1.740 55.555 57.345 -0.083 0.000 1.218 71 W CB 3.716 32.924 29.460 -0.420 0.000 1.393 71 W HN 0.869 9.208 8.180 0.265 0.000 0.557 72 Q N 0.964 121.020 119.800 0.428 0.000 2.269 72 Q HA 0.453 5.057 4.340 0.188 -0.151 0.263 72 Q C -1.646 174.410 176.000 0.095 0.000 0.983 72 Q CA -1.306 54.642 55.803 0.242 0.000 0.777 72 Q CB 3.482 32.340 28.738 0.199 0.000 1.273 72 Q HN 1.011 9.464 8.270 0.478 0.103 0.440 73 L N 7.928 128.976 121.223 -0.291 0.000 2.485 73 L HA 0.055 3.570 4.340 -1.567 -0.115 0.275 73 L C -1.366 175.361 176.870 -0.239 0.000 1.207 73 L CA 0.857 55.211 54.840 -0.810 0.000 0.855 73 L CB 0.895 42.455 42.059 -0.832 0.000 1.114 73 L HN 0.678 8.676 8.230 -0.204 0.110 0.485 74 Y N 6.129 126.197 120.300 -0.387 0.000 2.562 74 Y HA 0.460 4.930 4.550 -0.133 0.000 0.345 74 Y C -2.486 173.327 175.900 -0.146 0.000 1.045 74 Y CA -2.249 55.745 58.100 -0.175 0.000 1.028 74 Y CB 3.563 41.977 38.460 -0.076 0.000 1.297 74 Y HN 0.866 8.849 8.280 -0.351 0.086 0.463 75 P HA -0.166 4.156 4.420 -0.163 0.000 0.270 75 P C -0.804 176.482 177.300 -0.024 0.000 1.221 75 P CA 0.631 63.615 63.100 -0.194 0.000 0.788 75 P CB 0.452 31.983 31.700 -0.282 0.000 0.904 76 E N -2.376 117.809 120.200 -0.024 0.000 3.170 76 E HA -0.427 3.923 4.350 -0.000 0.000 0.284 76 E C -0.752 175.861 176.600 0.022 0.000 0.967 76 E CA 1.108 57.517 56.400 0.013 0.000 0.919 76 E CB -0.426 29.301 29.700 0.045 0.000 1.469 76 E HN 0.379 8.707 8.360 -0.054 0.000 0.444 77 E N -4.621 115.577 120.200 -0.003 0.000 2.414 77 E HA -0.449 3.864 4.350 -0.062 0.000 0.173 77 E C -1.357 175.266 176.600 0.039 0.000 1.551 77 E CA 1.277 57.673 56.400 -0.007 0.000 0.661 77 E CB -2.057 27.650 29.700 0.011 0.000 1.108 77 E HN -0.181 8.083 8.360 -0.030 0.078 0.365 78 R N -3.029 117.506 120.500 0.057 0.000 0.000 78 R HA 0.698 5.272 4.340 0.152 -0.143 0.000 78 R C -1.734 174.609 176.300 0.071 0.000 0.000 78 R CA -1.914 54.265 56.100 0.132 0.000 0.000 78 R CB 4.641 35.049 30.300 0.181 0.000 0.000 78 R HN -0.037 8.245 8.270 0.021 0.000 0.000 79 Y N -2.312 118.010 120.300 0.036 0.000 2.329 79 Y HA 0.441 5.176 4.550 0.050 -0.154 0.328 79 Y C -0.975 174.984 175.900 0.099 0.000 0.992 79 Y CA -0.810 57.295 58.100 0.008 0.000 1.151 79 Y CB 3.162 41.462 38.460 -0.266 0.000 1.150 79 Y HN 0.903 9.249 8.280 0.303 0.115 0.450 80 M N 5.029 124.710 119.600 0.135 0.000 2.226 80 M HA 0.114 4.725 4.480 0.026 -0.115 0.324 80 M C -1.702 174.796 176.300 0.329 0.000 1.112 80 M CA 1.317 56.661 55.300 0.073 0.000 1.176 80 M CB 2.188 34.714 32.600 -0.124 0.000 1.430 80 M HN 1.000 9.302 8.290 0.182 0.097 0.462 81 D N 0.502 121.084 120.400 0.304 0.000 2.450 81 D HA 0.504 5.367 4.640 0.197 -0.105 0.238 81 D C 1.439 177.816 176.300 0.129 0.000 1.020 81 D CA -2.340 51.787 54.000 0.212 0.000 1.010 81 D CB 2.939 43.844 40.800 0.175 0.000 1.342 81 D HN 0.322 8.842 8.370 0.250 0.000 0.530 82 N N -1.114 117.633 118.700 0.078 0.000 2.443 82 N HA -0.370 4.421 4.740 0.085 0.000 0.184 82 N C 0.311 175.858 175.510 0.061 0.000 1.037 82 N CA 3.078 56.170 53.050 0.070 0.000 0.896 82 N CB -0.242 38.278 38.487 0.055 0.000 0.959 82 N HN 0.353 8.752 8.380 0.033 0.000 0.442 83 N N -0.229 118.513 118.700 0.070 0.000 2.383 83 N HA 0.012 4.783 4.740 0.051 0.000 0.192 83 N C -0.731 174.822 175.510 0.071 0.000 1.141 83 N CA -0.627 52.464 53.050 0.069 0.000 0.851 83 N CB 0.289 38.825 38.487 0.081 0.000 0.976 83 N HN -0.540 8.011 8.380 0.084 -0.121 0.465 84 S N -4.245 111.501 115.700 0.076 0.000 3.641 84 S HA -0.470 4.096 4.470 0.054 -0.063 0.346 84 S C -1.131 173.498 174.600 0.048 0.000 1.074 84 S CA 1.731 59.964 58.200 0.056 0.000 1.026 84 S CB -1.578 61.647 63.200 0.042 0.000 0.908 84 S HN 0.013 8.201 8.310 0.088 0.174 0.479 85 R N -2.810 117.745 120.500 0.091 0.000 2.923 85 R HA 0.287 4.631 4.340 0.007 0.000 0.252 85 R C -2.440 173.946 176.300 0.143 0.000 1.130 85 R CA -2.372 53.765 56.100 0.062 0.000 1.043 85 R CB 2.906 33.215 30.300 0.014 0.000 1.205 85 R HN 0.059 8.805 8.270 0.150 -0.386 0.495 86 L N 0.302 121.553 121.223 0.047 0.000 2.438 86 L HA 0.489 5.096 4.340 0.208 -0.141 0.270 86 L C -2.241 174.673 176.870 0.072 0.000 0.972 86 L CA -1.299 53.593 54.840 0.088 0.000 0.831 86 L CB 3.600 45.608 42.059 -0.085 0.000 1.273 86 L HN 0.243 8.439 8.230 -0.057 0.000 0.405 87 W N 4.588 125.930 121.300 0.070 0.000 2.318 87 W HA 0.417 5.208 4.660 0.077 -0.084 0.315 87 W C -1.681 174.845 176.519 0.012 0.000 1.033 87 W CA -1.770 55.609 57.345 0.057 0.000 1.275 87 W CB 0.886 30.369 29.460 0.038 0.000 1.250 87 W HN 1.306 9.728 8.180 0.588 0.110 0.421 88 Q N 4.107 124.005 119.800 0.163 0.000 2.314 88 Q HA 0.122 4.533 4.340 0.117 0.000 0.258 88 Q C -0.593 175.440 176.000 0.054 0.000 0.954 88 Q CA -0.653 55.205 55.803 0.092 0.000 0.890 88 Q CB 1.949 30.708 28.738 0.035 0.000 1.210 88 Q HN 0.981 9.209 8.270 0.119 0.114 0.410 89 I N 7.654 128.259 120.570 0.059 0.000 2.648 89 I HA -0.169 4.178 4.170 -0.023 -0.190 0.284 89 I C 0.463 176.569 176.117 -0.018 0.000 1.153 89 I CA 1.541 62.854 61.300 0.022 0.000 1.426 89 I CB -0.249 37.794 38.000 0.073 0.000 1.381 89 I HN 0.317 8.574 8.210 0.078 0.000 0.571 90 Q N 6.853 126.612 119.800 -0.068 0.000 2.391 90 Q HA 0.106 4.421 4.340 -0.040 0.000 0.243 90 Q C -0.661 175.347 176.000 0.013 0.000 0.874 90 Q CA 0.492 56.250 55.803 -0.076 0.000 0.950 90 Q CB 2.183 30.837 28.738 -0.139 0.000 1.103 90 Q HN 0.630 8.721 8.270 -0.111 0.113 0.544 91 H N -6.249 112.825 119.070 0.007 0.000 3.060 91 H HA 0.374 4.954 4.556 0.041 0.000 0.330 91 H C -2.876 172.512 175.328 0.101 0.000 1.305 91 H CA -0.817 55.254 56.048 0.037 0.000 1.209 91 H CB 2.164 31.935 29.762 0.015 0.000 1.913 91 H HN -0.696 7.510 8.280 -0.123 0.000 0.534 92 H N 3.409 122.631 119.070 0.254 0.000 2.505 92 H HA 0.812 5.722 4.556 0.327 -0.157 0.338 92 H C -1.670 173.752 175.328 0.156 0.000 1.057 92 H CA -2.073 54.120 56.048 0.241 0.000 1.202 92 H CB 2.867 32.724 29.762 0.158 0.000 1.466 92 H HN 0.521 8.993 8.280 0.319 0.000 0.499 93 L N 1.532 122.561 121.223 -0.323 0.000 2.654 93 L HA 0.513 4.591 4.340 -0.437 0.000 0.257 93 L C -2.644 173.997 176.870 -0.382 0.000 1.093 93 L CA -0.652 53.941 54.840 -0.411 0.000 0.903 93 L CB 3.578 45.417 42.059 -0.368 0.000 1.520 93 L HN 1.036 9.181 8.230 -0.143 0.000 0.402 94 M N -0.628 118.811 119.600 -0.268 0.000 2.484 94 M HA 0.625 5.187 4.480 -0.180 -0.190 0.289 94 M C -1.827 174.386 176.300 -0.145 0.000 1.206 94 M CA -0.643 54.543 55.300 -0.190 0.000 0.892 94 M CB 3.652 36.154 32.600 -0.164 0.000 1.712 94 M HN 0.077 8.226 8.290 -0.236 0.000 0.462 95 V N 3.103 122.944 119.914 -0.121 0.000 2.567 95 V HA 0.300 4.568 4.120 -0.091 -0.202 0.298 95 V C -0.534 175.510 176.094 -0.083 0.000 1.047 95 V CA -1.015 61.227 62.300 -0.096 0.000 0.880 95 V CB 2.459 34.229 31.823 -0.089 0.000 1.009 95 V HN 0.896 8.894 8.190 -0.125 0.117 0.429 96 R N 6.733 127.190 120.500 -0.071 0.000 3.610 96 R HA -0.405 3.901 4.340 -0.057 0.000 0.274 96 R C 0.298 176.556 176.300 -0.070 0.000 1.123 96 R CA 0.847 56.910 56.100 -0.062 0.000 0.747 96 R CB -2.813 27.456 30.300 -0.051 0.000 1.149 96 R HN 0.539 9.048 8.270 -0.069 -0.281 0.471 97 G N -4.888 103.862 108.800 -0.083 0.000 2.195 97 G HA2 -0.479 3.425 3.960 -0.093 0.000 0.246 97 G HA3 -0.479 3.431 3.960 -0.083 0.000 0.246 97 G C -0.534 174.290 174.900 -0.126 0.000 0.984 97 G CA 0.071 45.115 45.100 -0.094 0.000 0.633 97 G HN 0.042 8.514 8.290 -0.086 -0.234 0.525 98 V N 4.730 124.567 119.914 -0.128 0.000 2.397 98 V HA -0.093 4.055 4.120 -0.208 -0.152 0.262 98 V C -0.321 175.658 176.094 -0.193 0.000 1.047 98 V CA -0.125 62.075 62.300 -0.167 0.000 1.003 98 V CB -1.062 30.690 31.823 -0.119 0.000 1.037 98 V HN -0.005 7.946 8.190 -0.105 0.176 0.480 99 Q N 7.788 127.411 119.800 -0.294 0.000 2.373 99 Q HA 0.096 4.487 4.340 -0.176 -0.156 0.255 99 Q C -0.697 175.184 176.000 -0.199 0.000 0.980 99 Q CA 0.822 56.468 55.803 -0.263 0.000 0.882 99 Q CB 1.058 29.634 28.738 -0.269 0.000 1.249 99 Q HN 0.481 8.514 8.270 -0.396 0.000 0.438 100 E N 2.337 122.577 120.200 0.066 0.000 2.317 100 E HA 0.892 5.597 4.350 0.325 -0.160 0.270 100 E C -2.688 174.234 176.600 0.536 0.000 0.885 100 E CA -1.841 54.743 56.400 0.306 0.000 0.760 100 E CB 4.606 34.466 29.700 0.266 0.000 1.227 100 E HN 0.836 9.107 8.360 0.027 0.106 0.434 101 L N 4.737 126.224 121.223 0.440 0.000 2.541 101 L HA 0.581 5.313 4.340 0.320 -0.200 0.266 101 L C -2.796 173.955 176.870 -0.199 0.000 0.966 101 L CA -0.236 54.709 54.840 0.175 0.000 0.871 101 L CB 3.614 45.674 42.059 0.002 0.000 1.232 101 L HN 1.020 9.378 8.230 0.381 0.101 0.408 102 L N 6.303 127.266 121.223 -0.433 0.000 2.265 102 L HA 0.489 4.799 4.340 -0.323 -0.164 0.288 102 L C -1.261 175.432 176.870 -0.295 0.000 1.058 102 L CA -0.700 53.889 54.840 -0.419 0.000 0.809 102 L CB 0.776 42.507 42.059 -0.547 0.000 1.179 102 L HN 1.063 8.933 8.230 -0.403 0.119 0.429 103 L N 4.420 125.484 121.223 -0.264 0.000 2.356 103 L HA 0.461 4.830 4.340 -0.158 -0.124 0.277 103 L C -1.929 175.063 176.870 0.203 0.000 0.996 103 L CA -1.105 53.627 54.840 -0.180 0.000 0.822 103 L CB 2.474 44.100 42.059 -0.721 0.000 1.256 103 L HN 1.225 9.206 8.230 -0.238 0.107 0.413 104 K N 4.628 125.142 120.400 0.191 0.000 2.521 104 K HA 0.417 4.950 4.320 0.115 -0.143 0.248 104 K C -1.161 175.440 176.600 0.000 0.000 0.978 104 K CA -1.474 54.855 56.287 0.070 0.000 0.947 104 K CB 2.483 34.889 32.500 -0.157 0.000 1.165 104 K HN 0.915 9.110 8.250 0.114 0.123 0.445 105 L N 8.112 129.121 121.223 -0.357 0.000 2.562 105 L HA -0.073 3.859 4.340 -0.936 -0.154 0.271 105 L C -1.272 175.473 176.870 -0.208 0.000 1.167 105 L CA 0.256 54.609 54.840 -0.813 0.000 0.917 105 L CB 0.100 41.230 42.059 -1.547 0.000 1.187 105 L HN 0.755 8.775 8.230 -0.350 0.000 0.482 106 L N 9.012 130.170 121.223 -0.109 0.000 2.499 106 L HA 0.023 4.527 4.340 0.274 0.000 0.281 106 L C -1.268 175.507 176.870 -0.159 0.000 1.234 106 L CA -0.681 54.169 54.840 0.018 0.000 0.839 106 L CB -0.815 41.249 42.059 0.008 0.000 1.104 106 L HN 0.799 8.916 8.230 -0.187 0.000 0.500 107 P HA -0.140 4.193 4.420 -0.451 -0.183 0.255 107 P C -1.111 176.051 177.300 -0.231 0.000 1.151 107 P CA 0.811 63.700 63.100 -0.353 0.000 0.767 107 P CB 0.034 31.512 31.700 -0.369 0.000 0.736 108 D N 3.327 123.588 120.400 -0.231 0.000 2.374 108 D HA 0.019 4.573 4.640 -0.143 0.000 0.239 108 D C -0.474 175.721 176.300 -0.176 0.000 0.991 108 D CA -1.848 52.045 54.000 -0.179 0.000 0.960 108 D CB 2.988 43.683 40.800 -0.174 0.000 1.284 108 D HN -0.113 8.096 8.370 -0.268 0.000 0.512 109 D N 1.006 121.333 120.400 -0.122 0.000 2.541 109 D HA -0.070 4.504 4.640 -0.110 0.000 0.231 109 D C -0.357 175.868 176.300 -0.125 0.000 1.163 109 D CA -0.199 53.741 54.000 -0.100 0.000 1.077 109 D CB -0.861 39.909 40.800 -0.049 0.000 1.110 109 D HN 0.218 8.533 8.370 -0.091 0.000 0.499 110 R N 5.140 125.491 120.500 -0.248 0.000 3.710 110 R HA -0.027 3.888 4.340 -0.708 0.000 0.201 110 R C -0.770 175.430 176.300 -0.168 0.000 1.641 110 R CA -0.447 55.358 56.100 -0.492 0.000 1.390 110 R CB -1.744 28.137 30.300 -0.699 0.000 1.341 110 R HN -0.366 7.710 8.270 -0.243 0.048 0.728 111 S N 3.323 119.035 115.700 0.020 0.000 2.566 111 S HA -0.024 4.467 4.470 0.034 0.000 0.280 111 S C -0.901 173.810 174.600 0.184 0.000 1.343 111 S CA -0.993 57.261 58.200 0.090 0.000 1.036 111 S CB -0.237 63.013 63.200 0.084 0.000 0.866 111 S HN 0.023 8.286 8.310 0.036 0.068 0.526 112 P HA -0.107 4.385 4.420 0.121 0.000 0.274 112 P C 1.291 178.635 177.300 0.074 0.000 1.237 112 P CA 0.462 63.618 63.100 0.093 0.000 0.793 112 P CB 0.466 32.196 31.700 0.049 0.000 0.977 113 G N 1.764 110.593 108.800 0.049 0.000 4.825 113 G HA2 -0.355 3.607 3.960 0.003 0.000 0.224 113 G HA3 -0.355 3.608 3.960 0.005 0.000 0.224 113 G C -0.891 173.980 174.900 -0.049 0.000 1.356 113 G CA 0.633 45.737 45.100 0.006 0.000 0.966 113 G HN 0.354 8.680 8.290 0.060 0.000 0.690 114 I N 4.057 124.596 120.570 -0.052 0.000 2.865 114 I HA 0.419 4.407 4.170 -0.303 0.000 0.302 114 I C -2.311 173.761 176.117 -0.075 0.000 1.140 114 I CA -1.842 59.368 61.300 -0.150 0.000 1.021 114 I CB 2.577 40.532 38.000 -0.075 0.000 1.233 114 I HN -0.190 7.975 8.210 0.006 0.049 0.427 115 H N 0.000 119.078 119.070 0.013 0.000 2.539 115 H HA 0.000 4.557 4.556 0.002 0.000 0.296 115 H CA 0.000 56.052 56.048 0.007 0.000 1.023 115 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 115 H HN 0.000 7.993 8.280 -0.479 0.000 0.496