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 1pic_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPIPHHDEK TWNVGSSNRN KAENLLRGKR DGTFLVRESS KQGCYACSVV DATA SEQUENCE VDGEVKHCVI NKTATGYGFA EPYNLYSSLK ELVLHYQHTS LVQHNDSLNV DATA SEQUENCE TLAYPVYAQQ RR 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 2.303 118.002 115.700 -0.000 0.000 2.647 2 S HA 0.237 4.708 4.470 0.001 0.000 0.300 2 S C -2.135 172.471 174.600 0.010 0.000 1.129 2 S CA -1.091 57.109 58.200 0.001 0.000 1.029 2 S CB 1.994 65.190 63.200 -0.006 0.000 1.007 2 S HN -0.042 8.268 8.310 0.000 0.000 0.484 3 P HA 0.246 4.681 4.420 0.024 0.000 0.273 3 P C -0.908 176.416 177.300 0.040 0.000 1.428 3 P CA -0.516 62.596 63.100 0.019 0.000 0.995 3 P CB -0.575 31.125 31.700 -0.000 0.000 1.286 4 I N 1.917 122.525 120.570 0.063 0.000 2.754 4 I HA 0.254 4.438 4.170 0.023 0.000 0.285 4 I C 0.262 176.466 176.117 0.145 0.000 1.166 4 I CA -1.638 59.702 61.300 0.067 0.000 1.417 4 I CB -0.256 37.777 38.000 0.054 0.000 1.382 4 I HN -0.497 7.757 8.210 0.073 0.000 0.588 5 P HA 0.004 4.532 4.420 0.180 0.000 0.231 5 P C -0.053 177.501 177.300 0.422 0.000 1.168 5 P CA 1.171 64.415 63.100 0.240 0.000 0.779 5 P CB 0.286 32.120 31.700 0.223 0.000 0.844 6 H N -3.058 116.180 119.070 0.280 0.000 2.423 6 H HA -0.214 4.700 4.556 0.596 0.000 0.297 6 H C 2.427 177.992 175.328 0.395 0.000 1.075 6 H CA 2.148 58.448 56.048 0.419 0.000 1.342 6 H CB -0.829 29.126 29.762 0.321 0.000 1.395 6 H HN 0.070 8.531 8.280 0.377 0.045 0.530 7 H N -1.190 118.073 119.070 0.322 0.000 2.472 7 H HA -0.307 4.371 4.556 0.203 0.000 0.296 7 H C -0.163 175.263 175.328 0.163 0.000 1.120 7 H CA 1.775 57.944 56.048 0.203 0.000 1.250 7 H CB 0.214 30.050 29.762 0.124 0.000 1.366 7 H HN -0.518 8.019 8.280 0.455 0.016 0.524 8 D N -3.489 117.104 120.400 0.323 0.000 2.225 8 D HA 0.070 4.799 4.640 0.147 0.000 0.249 8 D C 0.555 176.812 176.300 -0.072 0.000 1.052 8 D CA -0.590 53.483 54.000 0.122 0.000 0.909 8 D CB 1.614 42.441 40.800 0.043 0.000 1.186 8 D HN -0.769 7.760 8.370 0.339 0.043 0.431 9 E N 3.407 123.457 120.200 -0.250 0.000 2.371 9 E HA -0.148 3.633 4.350 -0.949 0.000 0.194 9 E C 1.247 177.194 176.600 -1.087 0.000 1.012 9 E CA 1.944 57.894 56.400 -0.751 0.000 0.860 9 E CB 0.206 29.632 29.700 -0.458 0.000 0.811 9 E HN 0.417 8.688 8.360 -0.148 0.000 0.502 10 K N -2.080 117.965 120.400 -0.592 0.000 2.365 10 K HA -0.115 3.899 4.320 -0.510 0.000 0.197 10 K C 0.443 176.783 176.600 -0.433 0.000 1.042 10 K CA 1.797 57.799 56.287 -0.475 0.000 0.987 10 K CB 0.093 32.426 32.500 -0.277 0.000 0.779 10 K HN -0.590 7.689 8.250 -0.383 -0.259 0.484 11 T N -2.450 111.857 114.554 -0.411 0.000 2.737 11 T HA -0.307 4.034 4.350 -0.016 0.000 0.269 11 T C 0.361 175.020 174.700 -0.068 0.000 1.040 11 T CA 3.402 65.426 62.100 -0.126 0.000 1.142 11 T CB -0.077 68.850 68.868 0.098 0.000 0.861 11 T HN -0.467 7.473 8.240 -0.437 0.037 0.456 12 W N -6.226 115.024 121.300 -0.082 0.000 2.661 12 W HA 0.115 4.688 4.660 -0.146 0.000 0.288 12 W C -1.418 175.059 176.519 -0.070 0.000 1.014 12 W CA -1.776 55.445 57.345 -0.207 0.000 1.396 12 W CB 0.369 29.435 29.460 -0.657 0.000 0.963 12 W HN -0.945 6.362 8.180 -1.428 0.016 0.584 13 N N 4.189 122.594 118.700 -0.491 0.000 2.438 13 N HA -0.199 4.715 4.740 0.061 -0.137 0.267 13 N C -0.226 175.219 175.510 -0.108 0.000 1.222 13 N CA 1.546 54.424 53.050 -0.287 0.000 0.930 13 N CB 0.877 38.980 38.487 -0.639 0.000 1.083 13 N HN -0.315 7.314 8.380 -1.252 0.000 0.476 14 V N 5.930 125.879 119.914 0.059 0.000 3.621 14 V HA 0.113 4.201 4.120 -0.053 0.000 0.285 14 V C -0.875 175.232 176.094 0.021 0.000 1.346 14 V CA -2.028 60.311 62.300 0.064 0.000 1.104 14 V CB 0.883 32.848 31.823 0.236 0.000 0.913 14 V HN 0.061 8.332 8.190 0.135 0.000 0.432 15 G N 0.108 108.925 108.800 0.028 0.000 2.520 15 G HA2 -0.335 3.650 3.960 0.041 0.000 0.248 15 G HA3 -0.335 3.628 3.960 0.005 0.000 0.248 15 G C -2.339 172.611 174.900 0.082 0.000 1.161 15 G CA 0.071 45.193 45.100 0.037 0.000 0.946 15 G HN -0.640 7.682 8.290 0.031 -0.013 0.565 16 S N 2.388 118.119 115.700 0.052 0.000 2.595 16 S HA 0.090 4.685 4.470 0.067 -0.085 0.281 16 S C -0.744 173.875 174.600 0.031 0.000 1.117 16 S CA -1.012 57.216 58.200 0.047 0.000 0.873 16 S CB 1.699 64.912 63.200 0.023 0.000 1.108 16 S HN -0.052 8.276 8.310 0.030 0.000 0.477 17 S N -0.054 115.662 115.700 0.026 0.000 4.152 17 S HA -0.310 4.164 4.470 0.007 0.000 0.363 17 S C -2.133 172.488 174.600 0.036 0.000 0.986 17 S CA 1.063 59.274 58.200 0.019 0.000 1.019 17 S CB -1.667 61.540 63.200 0.012 0.000 0.816 17 S HN 0.796 9.121 8.310 0.024 0.000 0.511 18 N N -0.859 117.871 118.700 0.050 0.000 2.635 18 N HA 0.156 4.936 4.740 0.067 0.000 0.252 18 N C -0.398 175.170 175.510 0.096 0.000 1.589 18 N CA 0.160 53.257 53.050 0.079 0.000 0.828 18 N CB 1.388 39.943 38.487 0.113 0.000 1.403 18 N HN 0.258 8.663 8.380 0.042 0.000 0.518 19 R N 1.954 122.474 120.500 0.035 0.000 2.054 19 R HA -0.245 4.061 4.340 -0.057 0.000 0.223 19 R C 0.946 177.317 176.300 0.117 0.000 1.176 19 R CA 3.188 59.265 56.100 -0.038 0.000 0.934 19 R CB 0.224 30.418 30.300 -0.176 0.000 0.828 19 R HN 0.177 8.454 8.270 0.012 0.000 0.441 20 N N -1.693 117.049 118.700 0.070 0.000 2.459 20 N HA -0.190 4.638 4.740 0.147 0.000 0.181 20 N C 1.933 177.498 175.510 0.091 0.000 1.046 20 N CA 2.328 55.436 53.050 0.098 0.000 0.904 20 N CB -0.619 37.899 38.487 0.052 0.000 0.964 20 N HN 0.233 8.627 8.380 0.022 0.000 0.444 21 K N -0.794 119.657 120.400 0.085 0.000 2.005 21 K HA -0.183 4.173 4.320 0.060 0.000 0.206 21 K C 1.108 177.759 176.600 0.085 0.000 1.044 21 K CA 3.094 59.427 56.287 0.076 0.000 0.942 21 K CB -0.061 32.483 32.500 0.075 0.000 0.727 21 K HN 0.131 8.453 8.250 0.080 -0.025 0.439 22 A N -1.001 121.890 122.820 0.119 0.000 2.024 22 A HA -0.253 4.104 4.320 0.062 0.000 0.220 22 A C 1.831 179.444 177.584 0.048 0.000 1.164 22 A CA 2.922 55.018 52.037 0.100 0.000 0.643 22 A CB -0.610 18.492 19.000 0.169 0.000 0.806 22 A HN -0.321 7.763 8.150 0.135 0.147 0.451 23 E N -2.343 117.918 120.200 0.101 0.000 2.112 23 E HA -0.335 3.971 4.350 -0.074 0.000 0.190 23 E C 1.491 178.096 176.600 0.008 0.000 0.979 23 E CA 2.799 59.217 56.400 0.031 0.000 0.814 23 E CB 0.139 29.933 29.700 0.156 0.000 0.762 23 E HN -0.214 8.135 8.360 0.174 0.115 0.460 24 N N -0.680 118.037 118.700 0.029 0.000 2.309 24 N HA -0.208 4.537 4.740 0.007 0.000 0.182 24 N C 1.286 176.786 175.510 -0.017 0.000 1.018 24 N CA 2.009 55.065 53.050 0.010 0.000 0.876 24 N CB -0.139 38.362 38.487 0.024 0.000 0.972 24 N HN -0.356 7.851 8.380 0.056 0.207 0.434 25 L N -2.094 119.107 121.223 -0.037 0.000 2.131 25 L HA -0.197 4.100 4.340 -0.072 0.000 0.206 25 L C 1.358 178.160 176.870 -0.114 0.000 1.087 25 L CA 2.181 56.965 54.840 -0.093 0.000 0.767 25 L CB 0.457 42.413 42.059 -0.172 0.000 0.917 25 L HN -0.300 7.778 8.230 -0.020 0.140 0.441 26 L N -2.499 118.663 121.223 -0.102 0.000 2.093 26 L HA -0.281 3.993 4.340 -0.110 0.000 0.208 26 L C 0.823 177.652 176.870 -0.069 0.000 1.085 26 L CA 1.697 56.480 54.840 -0.095 0.000 0.755 26 L CB 0.029 42.032 42.059 -0.093 0.000 0.904 26 L HN -0.789 7.308 8.230 -0.087 0.081 0.435 27 R N -0.258 120.211 120.500 -0.053 0.000 2.710 27 R HA -0.433 3.885 4.340 -0.038 0.000 0.301 27 R C 0.076 176.352 176.300 -0.041 0.000 1.331 27 R CA 1.920 57.997 56.100 -0.039 0.000 0.996 27 R CB -1.261 29.026 30.300 -0.023 0.000 1.075 27 R HN -0.510 7.717 8.270 -0.049 0.014 0.500 28 G N 5.342 114.114 108.800 -0.047 0.000 3.345 28 G HA2 -0.169 3.767 3.960 -0.041 0.000 0.199 28 G HA3 -0.169 3.765 3.960 -0.044 0.000 0.199 28 G C -0.222 174.640 174.900 -0.064 0.000 1.057 28 G CA -0.402 44.669 45.100 -0.048 0.000 0.865 28 G HN 0.256 8.512 8.290 -0.050 0.004 0.449 29 K N 2.217 122.572 120.400 -0.076 0.000 2.170 29 K HA -0.100 4.160 4.320 -0.099 0.000 0.241 29 K C -0.179 176.345 176.600 -0.127 0.000 1.071 29 K CA 0.212 56.439 56.287 -0.099 0.000 0.822 29 K CB 0.227 32.673 32.500 -0.090 0.000 1.097 29 K HN -0.150 7.954 8.250 -0.073 0.102 0.522 30 R N -1.471 118.902 120.500 -0.212 0.000 2.643 30 R HA 0.059 4.298 4.340 -0.168 0.000 0.272 30 R C -0.733 175.447 176.300 -0.201 0.000 0.995 30 R CA -1.258 54.689 56.100 -0.255 0.000 1.032 30 R CB 0.938 30.970 30.300 -0.446 0.000 1.126 30 R HN -0.108 8.008 8.270 -0.257 0.000 0.505 31 D N -0.279 120.049 120.400 -0.119 0.000 2.533 31 D HA -0.427 4.207 4.640 -0.009 0.000 0.236 31 D C 1.118 177.453 176.300 0.057 0.000 1.137 31 D CA 1.851 55.836 54.000 -0.024 0.000 0.867 31 D CB 0.047 40.845 40.800 -0.003 0.000 1.170 31 D HN 0.038 8.339 8.370 -0.115 0.000 0.474 32 G N 5.263 114.148 108.800 0.141 0.000 2.192 32 G HA2 -0.356 3.819 3.960 0.211 0.000 0.193 32 G HA3 -0.356 3.885 3.960 0.468 0.000 0.193 32 G C -0.208 174.947 174.900 0.425 0.000 0.999 32 G CA -0.171 45.113 45.100 0.308 0.000 0.659 32 G HN 0.093 8.441 8.290 0.096 0.000 0.503 33 T N 2.696 117.424 114.554 0.291 0.000 2.860 33 T HA 0.522 5.364 4.350 0.469 -0.210 0.299 33 T C -0.661 174.248 174.700 0.349 0.000 1.045 33 T CA -0.196 62.088 62.100 0.307 0.000 1.071 33 T CB 0.606 69.529 68.868 0.092 0.000 0.985 33 T HN -0.634 7.637 8.240 0.150 0.059 0.537 34 F N -2.603 117.399 119.950 0.087 0.000 2.688 34 F HA 0.776 5.510 4.527 0.028 -0.191 0.308 34 F C -3.381 172.458 175.800 0.065 0.000 1.117 34 F CA -1.536 56.492 58.000 0.046 0.000 0.976 34 F CB 3.523 42.540 39.000 0.028 0.000 1.291 34 F HN -0.149 8.190 8.300 0.065 0.000 0.439 35 L N -4.238 116.944 121.223 -0.067 0.000 2.445 35 L HA 0.497 4.711 4.340 -0.210 0.000 0.262 35 L C -2.464 174.508 176.870 0.169 0.000 0.974 35 L CA -0.812 53.993 54.840 -0.058 0.000 0.822 35 L CB 3.707 45.749 42.059 -0.028 0.000 1.339 35 L HN 0.126 8.439 8.230 0.138 0.000 0.409 36 V N 1.147 121.236 119.914 0.291 0.000 2.347 36 V HA 0.414 4.799 4.120 0.213 -0.137 0.280 36 V C -0.745 175.504 176.094 0.258 0.000 1.021 36 V CA -0.435 62.033 62.300 0.279 0.000 0.847 36 V CB 0.752 32.785 31.823 0.351 0.000 0.990 36 V HN -0.110 8.316 8.190 0.394 0.000 0.444 37 R N 5.697 126.348 120.500 0.251 0.000 3.029 37 R HA 1.096 5.730 4.340 0.210 -0.169 0.239 37 R C -1.017 175.443 176.300 0.267 0.000 1.351 37 R CA -2.910 53.328 56.100 0.229 0.000 1.052 37 R CB 3.288 33.699 30.300 0.186 0.000 1.354 37 R HN 0.585 9.004 8.270 0.249 0.000 0.499 38 E N -2.117 118.176 120.200 0.156 0.000 2.504 38 E HA 0.469 4.822 4.350 0.005 0.000 0.235 38 E C -0.525 176.068 176.600 -0.013 0.000 0.827 38 E CA -1.507 54.913 56.400 0.033 0.000 0.903 38 E CB 3.571 33.252 29.700 -0.031 0.000 1.622 38 E HN -0.261 8.173 8.360 0.122 0.000 0.392 39 S N -2.020 113.641 115.700 -0.064 0.000 2.764 39 S HA 0.146 4.593 4.470 -0.037 0.000 0.289 39 S C -1.041 173.522 174.600 -0.062 0.000 1.235 39 S CA -0.218 57.950 58.200 -0.052 0.000 1.081 39 S CB 0.995 64.163 63.200 -0.053 0.000 1.319 39 S HN 0.147 8.390 8.310 -0.112 0.000 0.492 40 S N 1.104 116.774 115.700 -0.051 0.000 2.650 40 S HA 0.080 4.523 4.470 -0.044 0.000 0.219 40 S C -0.271 174.298 174.600 -0.052 0.000 0.960 40 S CA 0.420 58.592 58.200 -0.045 0.000 0.925 40 S CB 0.028 63.208 63.200 -0.034 0.000 0.775 40 S HN 0.128 8.410 8.310 -0.047 0.000 0.525 41 K N -0.287 120.073 120.400 -0.067 0.000 2.168 41 K HA -0.205 4.086 4.320 -0.048 0.000 0.244 41 K C 0.066 176.624 176.600 -0.069 0.000 1.065 41 K CA 0.825 57.072 56.287 -0.067 0.000 0.808 41 K CB 0.322 32.767 32.500 -0.091 0.000 1.080 41 K HN -0.716 7.389 8.250 -0.074 0.101 0.526 42 Q N -0.229 119.535 119.800 -0.059 0.000 2.280 42 Q HA -0.051 4.263 4.340 -0.043 0.000 0.202 42 Q C 0.301 176.264 176.000 -0.062 0.000 0.903 42 Q CA 1.079 56.854 55.803 -0.048 0.000 0.948 42 Q CB 0.183 28.904 28.738 -0.029 0.000 1.058 42 Q HN 0.199 8.438 8.270 -0.052 0.000 0.493 43 G N -3.096 105.634 108.800 -0.115 0.000 2.370 43 G HA2 -0.233 3.605 3.960 -0.203 0.000 0.174 43 G HA3 -0.233 3.685 3.960 -0.070 0.000 0.174 43 G C -0.920 173.814 174.900 -0.277 0.000 1.002 43 G CA -0.409 44.596 45.100 -0.159 0.000 0.730 43 G HN -0.078 8.034 8.290 -0.136 0.097 0.497 44 C N -1.562 117.606 119.300 -0.220 0.000 2.757 44 C HA -0.044 4.436 4.460 0.035 0.000 0.303 44 C C -1.064 173.647 174.990 -0.465 0.000 1.745 44 C CA 0.946 59.875 59.018 -0.149 0.000 2.052 44 C CB 1.741 29.467 27.740 -0.023 0.000 1.970 44 C HN -0.483 7.655 8.230 -0.154 0.000 0.586 45 Y N -5.275 115.045 120.300 0.035 0.000 2.677 45 Y HA 0.150 4.783 4.550 0.018 -0.073 0.334 45 Y C -1.446 174.466 175.900 0.020 0.000 1.154 45 Y CA -0.553 57.553 58.100 0.010 0.000 1.070 45 Y CB 4.305 42.743 38.460 -0.038 0.000 1.294 45 Y HN -0.184 8.193 8.280 0.163 0.000 0.475 46 A N -0.683 122.279 122.820 0.237 0.000 2.402 46 A HA 0.726 5.313 4.320 0.174 -0.163 0.291 46 A C -2.382 175.336 177.584 0.223 0.000 1.051 46 A CA -1.202 50.953 52.037 0.197 0.000 0.716 46 A CB 2.816 21.922 19.000 0.178 0.000 1.223 46 A HN 0.550 8.882 8.150 0.302 0.000 0.425 47 C N 5.290 124.717 119.300 0.212 0.000 2.225 47 C HA 0.722 5.537 4.460 0.209 -0.229 0.328 47 C C -0.060 175.055 174.990 0.208 0.000 1.187 47 C CA -2.385 56.769 59.018 0.227 0.000 1.665 47 C CB 1.102 29.011 27.740 0.281 0.000 2.253 47 C HN 0.238 8.509 8.230 0.219 0.090 0.497 48 S N 10.016 125.803 115.700 0.145 0.000 2.429 48 S HA 0.290 4.835 4.470 -0.195 -0.193 0.292 48 S C -0.962 173.633 174.600 -0.008 0.000 1.183 48 S CA 1.059 59.208 58.200 -0.085 0.000 1.088 48 S CB -0.159 62.898 63.200 -0.239 0.000 1.018 48 S HN 0.384 8.802 8.310 0.180 0.000 0.511 49 V N 7.627 127.546 119.914 0.009 0.000 2.667 49 V HA 0.398 4.737 4.120 0.134 -0.139 0.308 49 V C -2.110 173.990 176.094 0.010 0.000 1.048 49 V CA -3.009 59.335 62.300 0.073 0.000 0.928 49 V CB 3.895 35.776 31.823 0.098 0.000 1.004 49 V HN -0.118 8.060 8.190 -0.020 0.000 0.444 50 V N 9.239 129.172 119.914 0.032 0.000 2.461 50 V HA 0.231 4.337 4.120 -0.024 0.000 0.275 50 V C -1.489 174.612 176.094 0.013 0.000 1.047 50 V CA -0.702 61.599 62.300 0.002 0.000 0.955 50 V CB 0.163 31.984 31.823 -0.004 0.000 0.988 50 V HN 0.163 8.294 8.190 0.080 0.107 0.471 51 V N 8.588 128.501 119.914 -0.002 0.000 2.443 51 V HA 0.333 4.613 4.120 0.010 -0.154 0.293 51 V C 0.117 176.209 176.094 -0.003 0.000 1.021 51 V CA -2.531 59.769 62.300 0.001 0.000 0.848 51 V CB 1.579 33.399 31.823 -0.004 0.000 0.998 51 V HN -0.317 7.762 8.190 -0.012 0.104 0.424 52 D N 7.328 127.728 120.400 -0.000 0.000 3.059 52 D HA -0.383 4.256 4.640 -0.002 0.000 0.213 52 D C -0.243 176.051 176.300 -0.010 0.000 1.144 52 D CA 1.370 55.368 54.000 -0.004 0.000 0.975 52 D CB -0.459 40.339 40.800 -0.003 0.000 1.125 52 D HN 0.850 9.604 8.370 0.005 -0.381 0.412 53 G N -5.026 103.765 108.800 -0.015 0.000 2.238 53 G HA2 -0.457 3.486 3.960 -0.029 0.000 0.217 53 G HA3 -0.457 3.491 3.960 -0.020 0.000 0.217 53 G C -0.915 173.973 174.900 -0.020 0.000 0.996 53 G CA -0.167 44.920 45.100 -0.021 0.000 0.632 53 G HN 0.039 8.246 8.290 -0.012 0.076 0.503 54 E N 2.334 122.524 120.200 -0.015 0.000 2.046 54 E HA 0.275 4.615 4.350 -0.016 0.000 0.279 54 E C -0.533 176.053 176.600 -0.023 0.000 0.989 54 E CA -1.707 54.684 56.400 -0.015 0.000 0.798 54 E CB 0.979 30.674 29.700 -0.007 0.000 1.086 54 E HN -0.343 7.845 8.360 -0.012 0.165 0.399 55 V N 7.115 127.007 119.914 -0.037 0.000 2.740 55 V HA -0.121 4.119 4.120 -0.059 -0.156 0.303 55 V C -0.766 175.278 176.094 -0.083 0.000 1.054 55 V CA 0.237 62.496 62.300 -0.068 0.000 1.106 55 V CB 0.589 32.357 31.823 -0.092 0.000 0.957 55 V HN 0.497 8.667 8.190 -0.033 0.000 0.486 56 K N 7.650 127.982 120.400 -0.113 0.000 2.466 56 K HA 0.288 4.582 4.320 -0.044 0.000 0.260 56 K C -2.201 174.293 176.600 -0.177 0.000 1.011 56 K CA -1.789 54.448 56.287 -0.084 0.000 0.871 56 K CB 4.384 36.879 32.500 -0.009 0.000 1.404 56 K HN 0.411 8.595 8.250 -0.111 0.000 0.450 57 H N 0.281 119.379 119.070 0.047 0.000 2.459 57 H HA 0.180 4.781 4.556 0.075 0.000 0.332 57 H C -0.587 174.781 175.328 0.067 0.000 1.094 57 H CA -0.017 56.069 56.048 0.062 0.000 1.224 57 H CB 0.986 30.780 29.762 0.054 0.000 1.449 57 H HN 0.336 8.713 8.280 0.163 0.000 0.484 58 C N 2.994 122.413 119.300 0.198 0.000 2.822 58 C HA 0.244 4.782 4.460 0.130 0.000 0.341 58 C C -2.044 173.062 174.990 0.194 0.000 1.301 58 C CA -2.118 56.999 59.018 0.165 0.000 1.706 58 C CB 3.664 31.485 27.740 0.135 0.000 2.178 58 C HN 0.176 8.425 8.230 0.208 0.105 0.481 59 V N -1.822 118.194 119.914 0.171 0.000 2.732 59 V HA 0.198 4.564 4.120 0.138 -0.163 0.310 59 V C -0.862 175.317 176.094 0.141 0.000 1.053 59 V CA -0.364 62.020 62.300 0.141 0.000 0.957 59 V CB 1.912 33.791 31.823 0.094 0.000 1.018 59 V HN 0.287 8.564 8.190 0.144 0.000 0.452 60 I N 3.770 124.357 120.570 0.028 0.000 2.947 60 I HA -0.111 3.805 4.170 -0.424 0.000 0.263 60 I C -1.461 174.635 176.117 -0.036 0.000 1.130 60 I CA 0.669 61.840 61.300 -0.216 0.000 1.448 60 I CB 1.700 39.481 38.000 -0.364 0.000 1.222 60 I HN -0.122 8.137 8.210 0.083 0.000 0.453 61 N N -5.770 112.988 118.700 0.095 0.000 2.469 61 N HA 0.114 4.897 4.740 0.072 0.000 0.286 61 N C -1.095 174.467 175.510 0.086 0.000 1.275 61 N CA -0.373 52.746 53.050 0.116 0.000 0.790 61 N CB 2.645 41.270 38.487 0.231 0.000 1.446 61 N HN -0.427 8.040 8.380 0.145 0.000 0.501 62 K N -2.389 118.045 120.400 0.058 0.000 2.625 62 K HA 0.173 4.515 4.320 0.037 0.000 0.202 62 K C -0.643 175.971 176.600 0.024 0.000 1.412 62 K CA 0.659 56.968 56.287 0.037 0.000 0.989 62 K CB 1.858 34.376 32.500 0.029 0.000 1.682 62 K HN 0.030 8.310 8.250 0.049 0.000 0.496 63 T N -1.525 113.039 114.554 0.015 0.000 2.888 63 T HA 0.117 4.468 4.350 0.002 0.000 0.284 63 T C -1.407 173.284 174.700 -0.014 0.000 1.017 63 T CA -1.825 60.276 62.100 0.001 0.000 1.022 63 T CB 1.764 70.632 68.868 -0.001 0.000 1.013 63 T HN -0.538 7.712 8.240 0.017 0.000 0.465 64 A N 4.061 126.868 122.820 -0.021 0.000 2.526 64 A HA -0.115 4.170 4.320 -0.058 0.000 0.267 64 A C -0.372 177.168 177.584 -0.073 0.000 1.095 64 A CA 1.426 53.435 52.037 -0.047 0.000 0.775 64 A CB -0.489 18.491 19.000 -0.034 0.000 1.036 64 A HN 0.436 8.577 8.150 -0.014 0.000 0.510 65 T N 2.041 116.522 114.554 -0.122 0.000 3.351 65 T HA 0.028 4.309 4.350 -0.116 0.000 0.267 65 T C -0.974 173.605 174.700 -0.202 0.000 0.841 65 T CA 0.331 62.354 62.100 -0.128 0.000 0.827 65 T CB 1.311 70.132 68.868 -0.079 0.000 1.230 65 T HN 0.029 8.169 8.240 -0.166 0.000 0.696 66 G N 0.720 109.352 108.800 -0.281 0.000 2.393 66 G HA2 0.258 3.919 3.960 -0.498 0.000 0.264 66 G HA3 0.258 4.079 3.960 -0.231 0.000 0.264 66 G C -2.614 171.976 174.900 -0.518 0.000 1.221 66 G CA 0.954 45.820 45.100 -0.390 0.000 0.912 66 G HN -0.788 7.353 8.290 -0.249 0.000 0.483 67 Y N 0.652 120.968 120.300 0.027 0.000 2.685 67 Y HA 0.238 4.860 4.550 -0.001 -0.072 0.257 67 Y C 0.045 175.899 175.900 -0.077 0.000 1.053 67 Y CA -2.468 55.620 58.100 -0.020 0.000 1.106 67 Y CB 0.484 38.915 38.460 -0.048 0.000 1.193 67 Y HN 0.372 8.649 8.280 -0.006 0.000 0.602 68 G N 0.013 108.862 108.800 0.081 0.000 2.443 68 G HA2 -0.195 3.827 3.960 0.103 0.000 0.286 68 G HA3 -0.195 3.984 3.960 0.084 -0.168 0.286 68 G C -1.312 173.543 174.900 -0.075 0.000 1.393 68 G CA 0.532 45.667 45.100 0.059 0.000 1.080 68 G HN -0.491 7.935 8.290 0.058 -0.101 0.566 69 F N -0.947 118.908 119.950 -0.160 0.000 2.688 69 F HA 0.124 4.533 4.527 -0.317 -0.073 0.310 69 F C -1.385 174.260 175.800 -0.258 0.000 1.098 69 F CA -1.166 56.599 58.000 -0.392 0.000 1.228 69 F CB 1.173 39.474 39.000 -1.166 0.000 1.042 69 F HN 0.306 8.690 8.300 0.140 0.000 0.557 70 A N -4.065 118.791 122.820 0.060 0.000 2.369 70 A HA -0.071 4.248 4.320 -0.002 0.000 0.207 70 A C -1.734 175.846 177.584 -0.006 0.000 2.758 70 A CA 0.367 52.395 52.037 -0.015 0.000 1.508 70 A CB 0.042 18.943 19.000 -0.165 0.000 0.717 70 A HN -0.380 7.748 8.150 0.059 0.058 0.486 71 E N -0.029 120.182 120.200 0.018 0.000 2.266 71 E HA 0.498 4.858 4.350 0.017 0.000 0.268 71 E C -2.549 174.081 176.600 0.051 0.000 0.879 71 E CA -3.756 52.653 56.400 0.015 0.000 0.762 71 E CB 2.306 31.985 29.700 -0.036 0.000 1.199 71 E HN -0.076 8.311 8.360 0.046 0.000 0.422 72 P HA 0.141 4.596 4.420 0.059 0.000 0.281 72 P C -1.417 176.025 177.300 0.237 0.000 1.286 72 P CA 0.018 63.173 63.100 0.091 0.000 0.772 72 P CB -0.046 31.684 31.700 0.051 0.000 0.862 73 Y N 4.260 124.526 120.300 -0.058 0.000 2.571 73 Y HA -0.028 4.483 4.550 -0.065 0.000 0.341 73 Y C -0.846 174.968 175.900 -0.142 0.000 1.076 73 Y CA -0.639 57.420 58.100 -0.068 0.000 1.029 73 Y CB 2.240 40.681 38.460 -0.032 0.000 1.308 73 Y HN -0.141 8.224 8.280 0.142 0.000 0.461 74 N N 0.353 118.827 118.700 -0.376 0.000 1.955 74 N HA -0.297 4.170 4.740 -0.456 0.000 0.125 74 N C -1.479 173.668 175.510 -0.605 0.000 0.824 74 N CA 1.292 54.047 53.050 -0.491 0.000 0.855 74 N CB -0.076 38.147 38.487 -0.440 0.000 0.810 74 N HN 0.161 8.127 8.380 -0.691 0.000 0.714 75 L N -1.950 118.606 121.223 -1.112 0.000 2.960 75 L HA 0.323 4.397 4.340 -0.444 0.000 0.214 75 L C -1.204 175.243 176.870 -0.705 0.000 1.481 75 L CA -0.424 53.986 54.840 -0.718 0.000 2.561 75 L CB 2.194 43.997 42.059 -0.427 0.000 2.413 75 L HN 0.120 7.198 8.230 -1.920 0.000 0.875 76 Y N -4.862 115.431 120.300 -0.011 0.000 2.594 76 Y HA -0.143 4.430 4.550 0.038 0.000 0.026 76 Y C -0.254 175.662 175.900 0.028 0.000 1.795 76 Y CA -0.491 57.627 58.100 0.030 0.000 1.356 76 Y CB -1.476 37.020 38.460 0.061 0.000 2.007 76 Y HN -0.131 8.069 8.280 -0.135 0.000 0.267 77 S N 2.106 117.942 115.700 0.227 0.000 2.519 77 S HA 0.069 4.556 4.470 0.028 0.000 0.245 77 S C -1.267 173.619 174.600 0.477 0.000 1.152 77 S CA -0.020 58.310 58.200 0.217 0.000 1.175 77 S CB -0.510 62.780 63.200 0.150 0.000 0.829 77 S HN 0.413 8.864 8.310 0.235 0.000 0.472 78 S N -0.417 115.613 115.700 0.550 0.000 2.550 78 S HA 0.172 4.751 4.470 0.180 0.000 0.270 78 S C -1.004 173.749 174.600 0.254 0.000 1.145 78 S CA -0.675 57.715 58.200 0.318 0.000 0.852 78 S CB 2.603 65.906 63.200 0.171 0.000 1.119 78 S HN -0.667 7.874 8.310 0.527 0.085 0.465 79 L N 2.162 123.340 121.223 -0.074 0.000 2.307 79 L HA 0.052 4.360 4.340 -0.053 0.000 0.211 79 L C 1.447 178.322 176.870 0.007 0.000 1.099 79 L CA 1.605 56.374 54.840 -0.119 0.000 0.816 79 L CB 0.145 41.999 42.059 -0.341 0.000 0.952 79 L HN 0.586 8.720 8.230 -0.159 0.000 0.455 80 K N -0.290 120.242 120.400 0.220 0.000 2.189 80 K HA -0.520 4.084 4.320 0.473 0.000 0.207 80 K C 1.698 178.340 176.600 0.070 0.000 1.046 80 K CA 3.475 59.926 56.287 0.272 0.000 0.928 80 K CB -0.502 32.144 32.500 0.242 0.000 0.720 80 K HN 0.308 8.709 8.250 0.250 0.000 0.458 81 E N -1.938 118.293 120.200 0.052 0.000 2.028 81 E HA -0.282 4.068 4.350 0.001 0.000 0.190 81 E C 1.753 178.398 176.600 0.075 0.000 0.984 81 E CA 2.577 58.993 56.400 0.028 0.000 0.800 81 E CB -0.210 29.477 29.700 -0.021 0.000 0.758 81 E HN -0.470 7.915 8.360 0.084 0.025 0.448 82 L N 0.398 121.662 121.223 0.069 0.000 1.944 82 L HA -0.363 4.100 4.340 0.204 0.000 0.218 82 L C 1.676 178.559 176.870 0.021 0.000 1.075 82 L CA 3.325 58.206 54.840 0.068 0.000 0.767 82 L CB -0.728 41.270 42.059 -0.103 0.000 0.890 82 L HN -0.504 7.713 8.230 0.077 0.060 0.434 83 V N -1.470 118.292 119.914 -0.252 0.000 2.363 83 V HA -0.492 3.395 4.120 -0.388 0.000 0.254 83 V C 2.705 178.670 176.094 -0.215 0.000 1.074 83 V CA 4.306 66.352 62.300 -0.424 0.000 1.069 83 V CB -0.596 30.685 31.823 -0.904 0.000 0.659 83 V HN -0.294 7.691 8.190 -0.342 0.000 0.455 84 L N -1.604 119.580 121.223 -0.065 0.000 2.056 84 L HA -0.370 4.010 4.340 0.066 0.000 0.207 84 L C 1.967 178.869 176.870 0.054 0.000 1.078 84 L CA 2.574 57.440 54.840 0.045 0.000 0.749 84 L CB -1.243 40.862 42.059 0.075 0.000 0.901 84 L HN -0.632 7.452 8.230 -0.059 0.110 0.433 85 H N 0.464 119.535 119.070 0.001 0.000 2.256 85 H HA -0.316 4.252 4.556 0.021 0.000 0.299 85 H C 2.832 177.801 175.328 -0.599 0.000 1.071 85 H CA 4.072 60.027 56.048 -0.154 0.000 1.280 85 H CB 0.307 30.076 29.762 0.012 0.000 1.370 85 H HN -0.236 8.090 8.280 0.225 0.088 0.490 86 Y N -2.617 117.625 120.300 -0.098 0.000 2.569 86 Y HA -0.268 4.158 4.550 -0.206 0.000 0.293 86 Y C 2.254 177.945 175.900 -0.348 0.000 1.144 86 Y CA 3.036 61.016 58.100 -0.200 0.000 1.321 86 Y CB -0.982 37.455 38.460 -0.037 0.000 0.982 86 Y HN -0.337 8.320 8.280 0.629 0.000 0.558 87 Q N 0.354 120.021 119.800 -0.221 0.000 2.234 87 Q HA -0.321 4.014 4.340 -0.216 -0.125 0.206 87 Q C 0.988 176.904 176.000 -0.140 0.000 0.980 87 Q CA 2.476 58.177 55.803 -0.171 0.000 0.869 87 Q CB -0.736 27.992 28.738 -0.015 0.000 0.912 87 Q HN -0.198 7.855 8.270 -0.172 0.114 0.436 88 H N -8.454 110.543 119.070 -0.122 0.000 3.058 88 H HA 0.370 4.857 4.556 -0.114 0.000 0.266 88 H C -0.377 174.859 175.328 -0.154 0.000 1.135 88 H CA -1.535 54.430 56.048 -0.138 0.000 1.174 88 H CB 1.188 30.855 29.762 -0.158 0.000 1.581 88 H HN -0.316 7.269 8.280 -0.940 0.131 0.553 89 T N 3.449 117.695 114.554 -0.513 0.000 2.875 89 T HA 0.117 4.361 4.350 -0.178 0.000 0.284 89 T C -1.031 173.550 174.700 -0.199 0.000 0.995 89 T CA -0.266 61.631 62.100 -0.339 0.000 1.060 89 T CB 1.082 69.629 68.868 -0.535 0.000 0.967 89 T HN -0.602 7.062 8.240 -0.715 0.147 0.476 90 S N 1.422 117.049 115.700 -0.121 0.000 2.580 90 S HA -0.078 4.360 4.470 -0.053 0.000 0.274 90 S C 0.991 175.563 174.600 -0.047 0.000 1.329 90 S CA 0.288 58.450 58.200 -0.064 0.000 1.036 90 S CB 0.637 63.814 63.200 -0.039 0.000 0.919 90 S HN 0.159 8.405 8.310 -0.107 0.000 0.515 91 L N 6.941 128.147 121.223 -0.029 0.000 2.741 91 L HA 0.251 4.612 4.340 0.035 0.000 0.237 91 L C -0.126 176.738 176.870 -0.010 0.000 1.178 91 L CA -0.128 54.696 54.840 -0.026 0.000 0.973 91 L CB 0.078 42.053 42.059 -0.139 0.000 1.255 91 L HN 0.389 8.598 8.230 -0.036 0.000 0.498 92 V N -0.189 119.724 119.914 -0.000 0.000 3.052 92 V HA -0.111 4.183 4.120 0.012 -0.166 0.254 92 V C 0.563 176.675 176.094 0.030 0.000 1.100 92 V CA -0.073 62.234 62.300 0.011 0.000 1.112 92 V CB 0.332 32.154 31.823 -0.000 0.000 0.738 92 V HN -0.897 7.203 8.190 -0.010 0.085 0.469 93 Q N -1.713 118.109 119.800 0.037 0.000 2.325 93 Q HA -0.363 3.986 4.340 0.015 0.000 0.211 93 Q C 1.265 177.311 176.000 0.077 0.000 0.988 93 Q CA 2.393 58.224 55.803 0.046 0.000 0.887 93 Q CB -0.207 28.563 28.738 0.055 0.000 0.915 93 Q HN 0.045 8.298 8.270 0.024 0.031 0.440 94 H N -5.927 113.133 119.070 -0.017 0.000 2.557 94 H HA 0.085 4.635 4.556 -0.011 0.000 0.281 94 H C -0.814 174.504 175.328 -0.016 0.000 0.990 94 H CA 0.769 56.808 56.048 -0.015 0.000 1.278 94 H CB 2.081 31.834 29.762 -0.015 0.000 1.451 94 H HN -0.438 7.895 8.280 0.171 0.050 0.516 95 N N -1.456 117.289 118.700 0.074 0.000 2.371 95 N HA 0.140 4.882 4.740 0.004 0.000 0.291 95 N C -1.374 174.142 175.510 0.009 0.000 1.053 95 N CA -0.434 52.632 53.050 0.027 0.000 0.870 95 N CB 3.088 41.597 38.487 0.038 0.000 1.503 95 N HN -0.789 7.544 8.380 0.087 0.099 0.485 96 D N 1.202 121.600 120.400 -0.003 0.000 2.378 96 D HA -0.052 4.586 4.640 -0.004 0.000 0.227 96 D C -0.319 175.980 176.300 -0.002 0.000 1.012 96 D CA 2.234 56.231 54.000 -0.005 0.000 0.905 96 D CB -0.071 40.724 40.800 -0.009 0.000 0.895 96 D HN 0.433 8.798 8.370 -0.008 0.000 0.532 97 S N -2.140 113.560 115.700 0.001 0.000 2.602 97 S HA 0.184 4.654 4.470 0.000 0.000 0.240 97 S C -0.181 174.420 174.600 0.000 0.000 0.992 97 S CA -0.195 58.006 58.200 0.001 0.000 0.971 97 S CB 0.555 63.757 63.200 0.003 0.000 0.855 97 S HN -0.255 7.966 8.310 0.004 0.090 0.481 98 L N -0.322 120.901 121.223 -0.001 0.000 2.738 98 L HA 0.147 4.482 4.340 -0.009 0.000 0.178 98 L C -0.716 176.149 176.870 -0.008 0.000 1.281 98 L CA 0.295 55.130 54.840 -0.008 0.000 0.864 98 L CB 1.158 43.208 42.059 -0.015 0.000 1.224 98 L HN -0.681 7.475 8.230 0.001 0.075 0.520 99 N N -2.103 116.591 118.700 -0.009 0.000 2.710 99 N HA -0.402 4.332 4.740 -0.010 0.000 0.249 99 N C -1.458 174.049 175.510 -0.004 0.000 1.059 99 N CA 0.959 54.005 53.050 -0.007 0.000 0.720 99 N CB -0.792 37.695 38.487 -0.001 0.000 0.983 99 N HN -0.064 8.368 8.380 -0.008 -0.057 0.544 100 V N -10.036 109.869 119.914 -0.015 0.000 3.103 100 V HA 0.241 4.374 4.120 0.021 0.000 0.318 100 V C -1.842 174.237 176.094 -0.025 0.000 1.114 100 V CA -2.832 59.466 62.300 -0.003 0.000 1.020 100 V CB 2.820 34.642 31.823 -0.002 0.000 1.085 100 V HN -0.605 7.553 8.190 -0.029 0.015 0.446 101 T N -2.503 112.047 114.554 -0.006 0.000 2.769 101 T HA 0.104 4.404 4.350 -0.084 0.000 0.306 101 T C -1.111 173.551 174.700 -0.064 0.000 1.400 101 T CA -1.576 60.493 62.100 -0.053 0.000 1.007 101 T CB 3.287 72.122 68.868 -0.056 0.000 1.392 101 T HN -0.073 8.192 8.240 0.042 0.000 0.500 102 L N 1.328 122.401 121.223 -0.249 0.000 2.391 102 L HA 0.184 4.330 4.340 -0.323 0.000 0.249 102 L C 0.339 177.134 176.870 -0.125 0.000 1.308 102 L CA -1.464 53.007 54.840 -0.615 0.000 1.209 102 L CB -3.627 37.332 42.059 -1.833 0.000 1.401 102 L HN 0.230 8.317 8.230 -0.238 0.000 0.416 103 A N 1.714 124.584 122.820 0.084 0.000 2.115 103 A HA 0.135 4.375 4.320 -0.133 0.000 0.211 103 A C -0.586 176.855 177.584 -0.237 0.000 1.169 103 A CA 0.397 52.362 52.037 -0.119 0.000 0.787 103 A CB 1.874 20.720 19.000 -0.257 0.000 0.858 103 A HN 0.113 8.324 8.150 0.171 0.041 0.474 104 Y N -1.846 118.704 120.300 0.417 0.000 2.350 104 Y HA 0.321 5.050 4.550 0.299 0.000 0.338 104 Y C -2.680 173.502 175.900 0.470 0.000 0.961 104 Y CA -3.178 55.143 58.100 0.367 0.000 1.100 104 Y CB 1.739 40.317 38.460 0.196 0.000 1.179 104 Y HN -0.545 8.088 8.280 0.588 0.000 0.454 105 P HA 0.021 4.285 4.420 -0.261 0.000 0.276 105 P C -1.061 176.241 177.300 0.004 0.000 1.264 105 P CA -0.473 62.748 63.100 0.202 0.000 0.769 105 P CB 0.215 32.172 31.700 0.428 0.000 0.840 106 V N 2.645 122.407 119.914 -0.254 0.000 2.277 106 V HA -0.442 3.554 4.120 -0.207 0.000 0.253 106 V C -0.520 175.384 176.094 -0.316 0.000 1.067 106 V CA 2.947 65.079 62.300 -0.281 0.000 1.047 106 V CB 0.216 31.810 31.823 -0.382 0.000 0.649 106 V HN -0.022 7.813 8.190 -0.591 0.000 0.447 107 Y N -4.861 115.419 120.300 -0.033 0.000 2.497 107 Y HA -0.128 4.419 4.550 -0.005 0.000 0.265 107 Y C -0.767 175.148 175.900 0.026 0.000 1.111 107 Y CA 0.612 58.706 58.100 -0.011 0.000 1.288 107 Y CB 0.720 39.155 38.460 -0.041 0.000 1.082 107 Y HN -0.860 7.452 8.280 0.054 -0.000 0.536 108 A N -1.226 121.707 122.820 0.189 0.000 6.287 108 A HA -0.422 4.047 4.320 0.248 0.000 0.311 108 A C -0.837 176.842 177.584 0.157 0.000 1.942 108 A CA 1.457 53.611 52.037 0.195 0.000 0.855 108 A CB -0.151 18.951 19.000 0.170 0.000 1.191 108 A HN -0.566 7.531 8.150 0.162 0.151 0.418 109 Q N -3.234 116.645 119.800 0.132 0.000 2.794 109 Q HA -0.003 4.384 4.340 0.079 0.000 0.178 109 Q C -0.950 175.096 176.000 0.077 0.000 0.558 109 Q CA 0.556 56.413 55.803 0.090 0.000 1.055 109 Q CB -0.106 28.676 28.738 0.073 0.000 1.466 109 Q HN 0.294 8.648 8.270 0.140 0.000 0.334 110 Q N -1.822 118.025 119.800 0.078 0.000 2.280 110 Q HA 0.073 4.447 4.340 0.057 0.000 0.202 110 Q C 0.512 176.540 176.000 0.046 0.000 0.903 110 Q CA 1.218 57.058 55.803 0.062 0.000 0.948 110 Q CB -0.128 28.650 28.738 0.067 0.000 1.058 110 Q HN 0.312 8.635 8.270 0.089 0.000 0.493 111 R N -0.968 119.558 120.500 0.043 0.000 1.792 111 R HA 0.182 4.539 4.340 0.029 0.000 0.139 111 R C -0.589 175.725 176.300 0.023 0.000 2.091 111 R CA 0.156 56.275 56.100 0.032 0.000 1.697 111 R CB 1.366 31.686 30.300 0.033 0.000 1.340 111 R HN -0.155 8.048 8.270 0.049 0.096 0.481 112 R N 0.000 120.512 120.500 0.020 0.000 2.786 112 R HA 0.000 4.346 4.340 0.009 0.000 0.208 112 R CA 0.000 56.106 56.100 0.011 0.000 0.921 112 R CB 0.000 30.305 30.300 0.008 0.000 0.687 112 R HN 0.000 8.284 8.270 0.024 0.000 0.535