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 3f1z_1_G DATA FIRST_RESID 37 DATA SEQUENCE PGDDAVASXQ TYSVAQFLQP FTLNPAKASS DYLGKWVKVR GVIVDIRRKS DATA SEQUENCE GIAGSYYFIV TXRDEQNKTD KRLTFNFGSH NSADVEALSN GSVATIVGQV DATA SEQUENCE HQVQDSTIPT LQNPKVVK 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 37 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 37 P C 0.000 177.143 177.300 -0.262 0.000 1.155 37 P CA 0.000 62.818 63.100 -0.470 0.000 0.800 37 P CB 0.000 31.337 31.700 -0.605 0.000 0.726 38 G N 0.183 108.883 108.800 -0.167 0.000 2.562 38 G HA2 0.293 4.253 3.960 0.000 0.000 0.275 38 G HA3 0.293 4.253 3.960 0.000 0.000 0.275 38 G C 0.427 175.276 174.900 -0.086 0.000 1.196 38 G CA -0.353 44.684 45.100 -0.103 0.000 0.908 38 G HN 0.484 8.774 8.290 -0.000 0.000 0.524 39 D N 0.020 120.385 120.400 -0.058 0.000 2.182 39 D HA -0.110 4.530 4.640 0.000 0.000 0.201 39 D C 1.771 178.048 176.300 -0.039 0.000 0.986 39 D CA 1.315 55.288 54.000 -0.044 0.000 0.847 39 D CB 0.023 40.805 40.800 -0.030 0.000 0.942 39 D HN 0.393 8.763 8.370 -0.000 0.000 0.467 40 D N 0.463 120.840 120.400 -0.038 0.000 2.077 40 D HA -0.060 4.580 4.640 0.000 0.000 0.196 40 D C 2.098 178.377 176.300 -0.034 0.000 0.986 40 D CA 1.625 55.606 54.000 -0.031 0.000 0.829 40 D CB -0.414 40.370 40.800 -0.027 0.000 0.983 40 D HN 0.133 8.503 8.370 -0.000 0.000 0.453 41 A N 0.466 123.257 122.820 -0.049 0.000 1.883 41 A HA -0.182 4.138 4.320 0.000 0.000 0.217 41 A C 2.461 180.017 177.584 -0.047 0.000 1.186 41 A CA 1.580 53.585 52.037 -0.053 0.000 0.624 41 A CB -0.983 17.965 19.000 -0.087 0.000 0.822 41 A HN 0.144 8.294 8.150 -0.000 0.000 0.444 42 V N -0.132 119.745 119.914 -0.062 0.000 2.255 42 V HA -0.286 3.834 4.120 0.000 0.000 0.247 42 V C 3.079 179.163 176.094 -0.017 0.000 1.051 42 V CA 2.100 64.375 62.300 -0.042 0.000 1.018 42 V CB -1.331 30.462 31.823 -0.051 0.000 0.641 42 V HN 0.642 8.832 8.190 -0.000 0.000 0.445 43 A N 0.379 123.187 122.820 -0.020 0.000 1.986 43 A HA -0.148 4.172 4.320 0.000 0.000 0.220 43 A C 1.788 179.367 177.584 -0.008 0.000 1.171 43 A CA 1.724 53.754 52.037 -0.012 0.000 0.640 43 A CB -0.563 18.428 19.000 -0.014 0.000 0.811 43 A HN 0.707 8.857 8.150 -0.000 0.000 0.451 47 T N 2.133 116.632 114.554 -0.092 0.000 2.794 47 T HA 0.583 4.933 4.350 0.000 0.000 0.280 47 T C -1.260 173.400 174.700 -0.066 0.000 0.987 47 T CA -0.218 61.875 62.100 -0.013 0.000 0.993 47 T CB 0.251 69.129 68.868 0.017 0.000 0.939 47 T HN 0.339 8.579 8.240 -0.000 0.000 0.449 48 Y N 1.226 121.571 120.300 0.075 0.000 2.453 48 Y HA 0.505 5.055 4.550 0.000 0.000 0.326 48 Y C 1.219 177.176 175.900 0.095 0.000 1.186 48 Y CA -0.880 57.283 58.100 0.105 0.000 1.200 48 Y CB 1.181 39.732 38.460 0.152 0.000 1.247 48 Y HN 0.689 8.969 8.280 -0.000 0.000 0.482 49 S N -0.480 115.398 115.700 0.297 0.000 2.645 49 S HA 0.212 4.683 4.470 0.000 0.000 0.266 49 S C 0.816 175.561 174.600 0.241 0.000 1.258 49 S CA -0.676 57.651 58.200 0.210 0.000 0.990 49 S CB 0.962 64.255 63.200 0.154 0.000 0.967 49 S HN 0.463 8.773 8.310 -0.000 0.000 0.556 50 V N 1.469 121.491 119.914 0.181 0.000 2.343 50 V HA -0.128 3.992 4.120 0.000 0.000 0.247 50 V C 2.978 179.168 176.094 0.159 0.000 1.051 50 V CA 2.247 64.652 62.300 0.176 0.000 1.036 50 V CB -1.822 30.079 31.823 0.129 0.000 0.654 50 V HN 1.000 9.190 8.190 -0.000 0.000 0.451 51 A N -0.637 122.261 122.820 0.130 0.000 1.883 51 A HA -0.314 4.006 4.320 0.000 0.000 0.217 51 A C 2.185 179.845 177.584 0.126 0.000 1.186 51 A CA 2.145 54.244 52.037 0.103 0.000 0.624 51 A CB -0.534 18.519 19.000 0.089 0.000 0.822 51 A HN 0.618 8.768 8.150 -0.000 0.000 0.444 52 Q N -1.929 117.985 119.800 0.190 0.000 2.050 52 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 52 Q C 1.954 178.100 176.000 0.244 0.000 0.980 52 Q CA 1.738 57.692 55.803 0.252 0.000 0.840 52 Q CB -0.322 28.635 28.738 0.366 0.000 0.898 52 Q HN 0.746 9.016 8.270 -0.000 0.000 0.424 53 F N 0.861 120.833 119.950 0.036 0.000 2.186 53 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 53 F C 1.582 177.351 175.800 -0.053 0.000 1.090 53 F CA 1.112 58.983 58.000 -0.215 0.000 1.307 53 F CB -0.013 38.766 39.000 -0.368 0.000 1.019 53 F HN -0.044 8.256 8.300 -0.000 0.000 0.489 54 L N 0.007 121.138 121.223 -0.152 0.000 2.395 54 L HA -0.109 4.231 4.340 0.000 0.000 0.218 54 L C 2.318 179.168 176.870 -0.032 0.000 1.130 54 L CA 0.650 55.390 54.840 -0.167 0.000 0.826 54 L CB -0.699 41.309 42.059 -0.086 0.000 0.941 54 L HN 0.229 8.459 8.230 -0.000 0.000 0.451 55 Q N 1.389 121.181 119.800 -0.013 0.000 2.014 55 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 55 Q C -0.657 175.324 176.000 -0.032 0.000 0.993 55 Q CA 2.224 58.030 55.803 0.004 0.000 0.850 55 Q CB -1.297 27.463 28.738 0.036 0.000 0.916 55 Q HN 0.216 8.486 8.270 -0.000 0.000 0.417 56 P HA -0.142 4.278 4.420 -0.000 0.000 0.216 56 P C 0.804 177.945 177.300 -0.264 0.000 1.150 56 P CA 1.344 64.339 63.100 -0.176 0.000 0.843 56 P CB -0.289 31.274 31.700 -0.229 0.000 0.787 57 F N -0.475 119.351 119.950 -0.207 0.000 2.293 57 F HA -0.096 4.431 4.527 0.000 0.000 0.300 57 F C 2.370 178.096 175.800 -0.124 0.000 1.086 57 F CA 1.353 59.240 58.000 -0.190 0.000 1.375 57 F CB -1.567 37.262 39.000 -0.285 0.000 1.045 57 F HN -0.089 8.211 8.300 -0.000 0.000 0.516 58 T N 0.116 114.700 114.554 0.049 0.000 2.857 58 T HA -0.100 4.250 4.350 0.000 0.000 0.266 58 T C 1.947 176.645 174.700 -0.003 0.000 1.048 58 T CA 0.839 62.950 62.100 0.019 0.000 1.139 58 T CB -0.240 68.634 68.868 0.011 0.000 0.874 58 T HN -0.017 8.223 8.240 -0.000 0.000 0.455 59 L N 1.013 122.221 121.223 -0.025 0.000 2.044 59 L HA 0.245 4.585 4.340 0.000 0.000 0.205 59 L C 0.856 177.702 176.870 -0.041 0.000 1.075 59 L CA 1.366 56.187 54.840 -0.033 0.000 0.747 59 L CB -0.332 41.701 42.059 -0.043 0.000 0.903 59 L HN 0.223 8.453 8.230 -0.000 0.000 0.435 60 N N -1.397 117.262 118.700 -0.068 0.000 2.875 60 N HA 0.109 4.849 4.740 0.000 0.000 0.253 60 N C -2.362 173.088 175.510 -0.101 0.000 1.296 60 N CA -0.930 52.080 53.050 -0.067 0.000 0.816 60 N CB 1.343 39.789 38.487 -0.069 0.000 1.504 60 N HN -0.170 8.210 8.380 -0.000 0.000 0.582 61 P HA -0.049 4.371 4.420 -0.000 0.000 0.220 61 P C 1.035 178.337 177.300 0.004 0.000 1.148 61 P CA 0.806 63.931 63.100 0.041 0.000 0.803 61 P CB 0.413 32.197 31.700 0.141 0.000 0.782 62 A N 0.646 123.456 122.820 -0.017 0.000 1.873 62 A HA -0.176 4.144 4.320 0.000 0.000 0.215 62 A C 2.382 179.936 177.584 -0.050 0.000 1.186 62 A CA 2.153 54.180 52.037 -0.016 0.000 0.616 62 A CB -1.055 17.936 19.000 -0.014 0.000 0.823 62 A HN 0.081 8.231 8.150 -0.000 0.000 0.442 63 K N 0.409 120.760 120.400 -0.082 0.000 2.026 63 K HA 0.001 4.321 4.320 0.000 0.000 0.208 63 K C 1.985 178.489 176.600 -0.160 0.000 1.048 63 K CA 1.895 58.120 56.287 -0.102 0.000 0.929 63 K CB -0.688 31.752 32.500 -0.101 0.000 0.713 63 K HN 0.301 8.551 8.250 -0.000 0.000 0.439 64 A N -0.093 122.545 122.820 -0.303 0.000 1.873 64 A HA -0.140 4.180 4.320 0.000 0.000 0.215 64 A C 2.362 179.746 177.584 -0.332 0.000 1.186 64 A CA 2.204 53.911 52.037 -0.550 0.000 0.616 64 A CB -1.285 16.847 19.000 -1.447 0.000 0.823 64 A HN 0.468 8.618 8.150 -0.000 0.000 0.442 65 S N -0.561 115.052 115.700 -0.145 0.000 2.370 65 S HA -0.177 4.293 4.470 0.000 0.000 0.226 65 S C 2.314 176.967 174.600 0.087 0.000 1.033 65 S CA 2.169 60.459 58.200 0.150 0.000 1.011 65 S CB -0.426 62.873 63.200 0.164 0.000 0.852 65 S HN 0.657 8.967 8.310 -0.000 0.000 0.457 66 S N 0.266 115.974 115.700 0.013 0.000 2.414 66 S HA -0.065 4.405 4.470 0.000 0.000 0.227 66 S C 1.444 176.041 174.600 -0.006 0.000 1.022 66 S CA 1.277 59.479 58.200 0.004 0.000 0.958 66 S CB -0.591 62.599 63.200 -0.017 0.000 0.797 66 S HN 0.579 8.889 8.310 -0.000 0.000 0.493 67 D N -0.035 120.344 120.400 -0.035 0.000 2.149 67 D HA 0.001 4.641 4.640 0.000 0.000 0.201 67 D C 0.919 177.165 176.300 -0.089 0.000 0.972 67 D CA 1.046 54.991 54.000 -0.091 0.000 0.835 67 D CB -0.275 40.419 40.800 -0.177 0.000 0.966 67 D HN 0.525 8.895 8.370 -0.000 0.000 0.476 68 Y N 0.185 120.477 120.300 -0.012 0.000 2.466 68 Y HA 0.153 4.703 4.550 0.000 0.000 0.272 68 Y C 0.531 176.464 175.900 0.055 0.000 1.169 68 Y CA -0.634 57.502 58.100 0.060 0.000 1.285 68 Y CB 0.127 38.677 38.460 0.151 0.000 1.078 68 Y HN -0.118 8.162 8.280 -0.000 0.000 0.523 69 L N 0.889 122.203 121.223 0.152 0.000 2.660 69 L HA 0.176 4.516 4.340 0.000 0.000 0.272 69 L C 1.227 178.121 176.870 0.041 0.000 1.194 69 L CA 1.127 56.017 54.840 0.085 0.000 0.945 69 L CB -0.264 41.816 42.059 0.035 0.000 1.212 69 L HN 0.487 8.717 8.230 -0.000 0.000 0.490 70 G N 2.881 111.686 108.800 0.008 0.000 2.179 70 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 70 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 70 G C 0.489 175.332 174.900 -0.095 0.000 0.977 70 G CA 0.377 45.437 45.100 -0.067 0.000 0.641 70 G HN 0.598 8.888 8.290 -0.000 0.000 0.533 71 K N -0.760 119.639 120.400 -0.001 0.000 2.098 71 K HA 0.502 4.822 4.320 0.000 0.000 0.261 71 K C -0.470 176.122 176.600 -0.014 0.000 0.987 71 K CA -0.702 55.636 56.287 0.086 0.000 0.916 71 K CB 0.940 33.584 32.500 0.241 0.000 1.039 71 K HN 0.176 8.426 8.250 -0.000 0.000 0.455 72 W N 1.959 123.353 121.300 0.157 0.000 2.417 72 W HA 0.371 5.031 4.660 0.000 0.000 0.317 72 W C -0.257 176.343 176.519 0.136 0.000 1.121 72 W CA -0.611 56.802 57.345 0.113 0.000 1.208 72 W CB 1.242 30.753 29.460 0.086 0.000 1.253 72 W HN 0.214 8.394 8.180 -0.000 0.000 0.533 73 V N 0.398 120.473 119.914 0.268 0.000 2.876 73 V HA 0.628 4.748 4.120 0.000 0.000 0.312 73 V C -0.889 175.280 176.094 0.124 0.000 1.085 73 V CA -1.767 60.631 62.300 0.163 0.000 0.945 73 V CB 1.834 33.517 31.823 -0.233 0.000 1.017 73 V HN 0.539 8.729 8.190 -0.000 0.000 0.428 74 K N 2.595 123.110 120.400 0.192 0.000 2.339 74 K HA 0.774 5.094 4.320 0.000 0.000 0.264 74 K C -1.709 174.994 176.600 0.171 0.000 0.986 74 K CA -0.542 55.837 56.287 0.154 0.000 0.866 74 K CB 1.910 34.490 32.500 0.133 0.000 1.103 74 K HN 0.761 9.011 8.250 -0.000 0.000 0.441 75 V N 4.457 124.445 119.914 0.123 0.000 2.588 75 V HA 0.448 4.568 4.120 0.000 0.000 0.304 75 V C -0.325 175.845 176.094 0.126 0.000 1.042 75 V CA -1.000 61.383 62.300 0.138 0.000 0.877 75 V CB 1.525 33.398 31.823 0.083 0.000 0.996 75 V HN 0.761 8.951 8.190 -0.000 0.000 0.425 76 R N 2.276 122.848 120.500 0.119 0.000 2.368 76 R HA 0.754 5.094 4.340 0.000 0.000 0.302 76 R C 0.023 176.379 176.300 0.092 0.000 1.002 76 R CA 0.142 56.291 56.100 0.082 0.000 0.929 76 R CB 1.572 31.912 30.300 0.067 0.000 1.073 76 R HN 1.035 9.305 8.270 -0.000 0.000 0.464 77 G N 1.296 110.138 108.800 0.070 0.000 2.506 77 G HA2 0.293 4.253 3.960 0.000 0.000 0.292 77 G HA3 0.293 4.253 3.960 0.000 0.000 0.292 77 G C -1.761 173.169 174.900 0.049 0.000 1.425 77 G CA -0.632 44.512 45.100 0.074 0.000 0.788 77 G HN 0.427 8.717 8.290 -0.000 0.000 0.490 78 V N 1.741 121.683 119.914 0.048 0.000 2.383 78 V HA 0.310 4.430 4.120 0.000 0.000 0.275 78 V C 0.269 176.385 176.094 0.036 0.000 1.036 78 V CA -0.826 61.492 62.300 0.032 0.000 0.889 78 V CB 1.235 33.075 31.823 0.028 0.000 0.985 78 V HN 0.513 8.703 8.190 -0.000 0.000 0.459 79 I N 6.212 126.795 120.570 0.020 0.000 2.598 79 I HA 0.040 4.210 4.170 0.000 0.000 0.284 79 I C 1.101 177.232 176.117 0.023 0.000 1.140 79 I CA 0.636 61.949 61.300 0.023 0.000 1.420 79 I CB 1.176 39.172 38.000 -0.008 0.000 1.387 79 I HN 0.600 8.810 8.210 -0.000 0.000 0.553 80 V N 1.481 121.418 119.914 0.037 0.000 3.645 80 V HA 0.414 4.534 4.120 0.000 0.000 0.275 80 V C 0.172 176.284 176.094 0.030 0.000 1.356 80 V CA 0.129 62.447 62.300 0.031 0.000 1.051 80 V CB 0.357 32.201 31.823 0.035 0.000 0.828 80 V HN 0.758 8.948 8.190 -0.000 0.000 0.441 81 D N -0.804 119.619 120.400 0.039 0.000 2.769 81 D HA 0.623 5.263 4.640 0.000 0.000 0.219 81 D C -1.438 174.889 176.300 0.045 0.000 1.245 81 D CA -0.281 53.742 54.000 0.037 0.000 0.801 81 D CB 2.183 43.010 40.800 0.044 0.000 1.598 81 D HN 0.227 8.597 8.370 -0.000 0.000 0.485 82 I N 2.453 123.042 120.570 0.031 0.000 2.619 82 I HA 0.597 4.767 4.170 0.000 0.000 0.292 82 I C -0.689 175.460 176.117 0.054 0.000 1.100 82 I CA -0.806 60.512 61.300 0.029 0.000 1.043 82 I CB 2.275 40.258 38.000 -0.029 0.000 1.239 82 I HN 0.268 8.478 8.210 -0.000 0.000 0.420 83 R N 4.246 124.810 120.500 0.106 0.000 2.579 83 R HA 0.413 4.753 4.340 0.000 0.000 0.260 83 R C -1.521 174.850 176.300 0.118 0.000 1.103 83 R CA -0.808 55.343 56.100 0.085 0.000 0.942 83 R CB 2.388 32.715 30.300 0.045 0.000 1.251 83 R HN 0.733 9.003 8.270 -0.000 0.000 0.450 84 R N 3.350 123.868 120.500 0.031 0.000 2.368 84 R HA 0.399 4.739 4.340 0.000 0.000 0.302 84 R C -0.962 175.150 176.300 -0.313 0.000 1.002 84 R CA -0.412 55.567 56.100 -0.201 0.000 0.929 84 R CB 0.991 31.179 30.300 -0.185 0.000 1.073 84 R HN 0.463 8.733 8.270 -0.000 0.000 0.464 85 K N 2.240 122.308 120.400 -0.553 0.000 2.371 85 K HA 0.251 4.571 4.320 0.000 0.000 0.251 85 K C -0.845 175.497 176.600 -0.429 0.000 0.934 85 K CA -0.886 55.072 56.287 -0.547 0.000 0.798 85 K CB 2.315 34.340 32.500 -0.791 0.000 1.204 85 K HN 0.551 8.801 8.250 -0.000 0.000 0.427 86 S N 0.918 116.516 115.700 -0.168 0.000 2.537 86 S HA 0.181 4.651 4.470 0.000 0.000 0.286 86 S C 0.383 175.065 174.600 0.135 0.000 1.299 86 S CA -0.303 57.892 58.200 -0.009 0.000 1.067 86 S CB 0.662 63.866 63.200 0.007 0.000 0.864 86 S HN 0.700 9.010 8.310 -0.000 0.000 0.494 87 G N 1.911 110.829 108.800 0.197 0.000 2.552 87 G HA2 0.675 4.635 3.960 0.000 0.000 0.318 87 G HA3 0.675 4.635 3.960 0.000 0.000 0.318 87 G C -0.525 174.452 174.900 0.128 0.000 1.240 87 G CA -0.926 44.322 45.100 0.246 0.000 1.002 87 G HN 0.661 8.951 8.290 -0.000 0.000 0.493 88 I N 0.133 120.755 120.570 0.086 0.000 2.488 88 I HA 0.467 4.637 4.170 0.000 0.000 0.299 88 I C 0.896 177.038 176.117 0.041 0.000 0.984 88 I CA -0.085 61.245 61.300 0.050 0.000 1.250 88 I CB 1.737 39.754 38.000 0.027 0.000 1.389 88 I HN 0.844 9.054 8.210 -0.000 0.000 0.488 89 A N 4.536 127.377 122.820 0.035 0.000 2.648 89 A HA 0.019 4.339 4.320 0.000 0.000 0.297 89 A C 1.307 178.913 177.584 0.038 0.000 1.467 89 A CA 0.666 52.721 52.037 0.030 0.000 0.731 89 A CB -1.980 17.032 19.000 0.019 0.000 1.085 89 A HN 1.984 10.134 8.150 -0.000 0.000 0.437 90 G N -1.476 107.353 108.800 0.050 0.000 2.189 90 G HA2 -0.046 3.914 3.960 0.000 0.000 0.267 90 G HA3 -0.046 3.914 3.960 0.000 0.000 0.267 90 G C 0.907 175.861 174.900 0.091 0.000 0.975 90 G CA 1.633 46.772 45.100 0.065 0.000 0.644 90 G HN 2.636 10.926 8.290 -0.000 0.000 0.537 91 S N -0.409 115.339 115.700 0.080 0.000 2.707 91 S HA 0.856 5.326 4.470 0.000 0.000 0.276 91 S C -0.300 174.395 174.600 0.159 0.000 1.179 91 S CA -0.027 58.212 58.200 0.065 0.000 0.992 91 S CB 1.782 64.993 63.200 0.019 0.000 1.030 91 S HN 1.681 9.991 8.310 -0.000 0.000 0.554 92 Y N -1.870 118.457 120.300 0.045 0.000 2.597 92 Y HA 0.793 5.343 4.550 0.000 0.000 0.340 92 Y C -1.041 174.855 175.900 -0.006 0.000 1.097 92 Y CA -1.707 56.367 58.100 -0.044 0.000 1.037 92 Y CB 0.558 38.905 38.460 -0.188 0.000 1.305 92 Y HN 0.931 9.211 8.280 -0.000 0.000 0.463 93 Y N -0.437 119.771 120.300 -0.153 0.000 2.818 93 Y HA 0.883 5.433 4.550 -0.000 0.000 0.322 93 Y C -2.277 173.445 175.900 -0.296 0.000 1.323 93 Y CA -2.814 55.181 58.100 -0.175 0.000 1.090 93 Y CB 1.341 39.790 38.460 -0.017 0.000 1.328 93 Y HN 0.526 8.806 8.280 -0.000 0.000 0.482 94 F N 1.345 121.410 119.950 0.192 0.000 2.576 94 F HA 0.666 5.193 4.527 0.000 0.000 0.313 94 F C -0.815 175.138 175.800 0.256 0.000 1.078 94 F CA -1.048 57.005 58.000 0.089 0.000 0.921 94 F CB 2.083 41.130 39.000 0.078 0.000 1.232 94 F HN 0.229 8.529 8.300 -0.000 0.000 0.459 95 I N 3.244 124.020 120.570 0.343 0.000 2.406 95 I HA 0.432 4.602 4.170 0.000 0.000 0.290 95 I C -0.810 175.478 176.117 0.284 0.000 0.999 95 I CA -0.762 60.737 61.300 0.333 0.000 1.124 95 I CB 1.652 39.792 38.000 0.233 0.000 1.289 95 I HN 0.225 8.435 8.210 -0.000 0.000 0.441 96 V N 6.332 126.458 119.914 0.354 0.000 2.409 96 V HA 0.465 4.585 4.120 0.000 0.000 0.291 96 V C 0.317 176.600 176.094 0.315 0.000 1.020 96 V CA -0.291 62.175 62.300 0.278 0.000 0.848 96 V CB 1.967 33.954 31.823 0.273 0.000 0.990 96 V HN 0.840 9.030 8.190 -0.000 0.000 0.430 100 D N 0.619 121.058 120.400 0.066 0.000 2.455 100 D HA -0.016 4.624 4.640 0.000 0.000 0.241 100 D C 0.763 177.097 176.300 0.058 0.000 1.138 100 D CA 0.183 54.226 54.000 0.070 0.000 0.877 100 D CB 1.252 42.092 40.800 0.066 0.000 1.187 100 D HN 0.609 8.979 8.370 -0.000 0.000 0.451 101 E N 1.200 121.436 120.200 0.060 0.000 2.160 101 E HA -0.202 4.148 4.350 0.000 0.000 0.195 101 E C 0.602 177.226 176.600 0.039 0.000 0.991 101 E CA 0.986 57.415 56.400 0.047 0.000 0.810 101 E CB 0.268 29.996 29.700 0.048 0.000 0.742 101 E HN 0.498 8.858 8.360 -0.000 0.000 0.466 102 Q N -0.127 119.698 119.800 0.042 0.000 2.155 102 Q HA 0.124 4.464 4.340 0.000 0.000 0.220 102 Q C -0.342 175.679 176.000 0.034 0.000 0.819 102 Q CA -0.178 55.646 55.803 0.035 0.000 1.032 102 Q CB 0.900 29.659 28.738 0.035 0.000 1.151 102 Q HN 0.230 8.500 8.270 -0.000 0.000 0.487 103 N N 0.395 119.117 118.700 0.037 0.000 2.708 103 N HA -0.188 4.552 4.740 0.000 0.000 0.249 103 N C 0.850 176.380 175.510 0.034 0.000 1.097 103 N CA 1.110 54.180 53.050 0.033 0.000 0.710 103 N CB -0.995 37.508 38.487 0.027 0.000 1.032 103 N HN 0.130 8.510 8.380 -0.000 0.000 0.551 104 K N -0.263 120.161 120.400 0.040 0.000 2.362 104 K HA -0.023 4.297 4.320 0.000 0.000 0.200 104 K C 0.963 177.586 176.600 0.037 0.000 1.046 104 K CA 1.565 57.876 56.287 0.040 0.000 0.952 104 K CB 0.117 32.646 32.500 0.048 0.000 0.753 104 K HN 0.528 8.778 8.250 -0.000 0.000 0.466 105 T N -1.468 113.109 114.554 0.038 0.000 2.896 105 T HA 0.360 4.710 4.350 0.000 0.000 0.297 105 T C -0.696 174.020 174.700 0.028 0.000 1.108 105 T CA -0.620 61.499 62.100 0.031 0.000 1.004 105 T CB 1.892 70.779 68.868 0.032 0.000 1.159 105 T HN 0.045 8.285 8.240 -0.000 0.000 0.499 106 D N 1.188 121.600 120.400 0.021 0.000 2.360 106 D HA 0.204 4.844 4.640 0.000 0.000 0.210 106 D C 0.267 176.576 176.300 0.016 0.000 1.047 106 D CA 0.337 54.348 54.000 0.019 0.000 0.854 106 D CB 0.367 41.176 40.800 0.015 0.000 0.936 106 D HN 0.449 8.819 8.370 -0.000 0.000 0.514 107 K N 1.587 121.994 120.400 0.012 0.000 2.401 107 K HA 0.164 4.484 4.320 0.000 0.000 0.278 107 K C 0.356 176.961 176.600 0.009 0.000 1.018 107 K CA -0.180 56.108 56.287 0.002 0.000 0.981 107 K CB 0.958 33.452 32.500 -0.011 0.000 0.933 107 K HN -0.209 8.041 8.250 -0.000 0.000 0.477 108 R N 1.918 122.421 120.500 0.004 0.000 2.540 108 R HA 0.372 4.712 4.340 0.000 0.000 0.287 108 R C -0.427 175.868 176.300 -0.008 0.000 0.980 108 R CA -1.162 54.948 56.100 0.018 0.000 0.966 108 R CB 0.389 30.706 30.300 0.028 0.000 1.106 108 R HN 0.388 8.658 8.270 -0.000 0.000 0.480 109 L N 1.076 122.305 121.223 0.009 0.000 2.309 109 L HA 0.500 4.840 4.340 0.000 0.000 0.282 109 L C -0.217 176.621 176.870 -0.052 0.000 1.036 109 L CA 0.074 54.873 54.840 -0.068 0.000 0.806 109 L CB 1.702 43.730 42.059 -0.052 0.000 1.220 109 L HN 0.842 9.072 8.230 -0.000 0.000 0.429 110 T N 0.916 115.369 114.554 -0.167 0.000 2.912 110 T HA 0.726 5.076 4.350 0.000 0.000 0.288 110 T C -0.570 173.981 174.700 -0.248 0.000 1.030 110 T CA -0.491 61.587 62.100 -0.036 0.000 1.020 110 T CB 1.064 69.940 68.868 0.014 0.000 1.056 110 T HN 0.249 8.489 8.240 -0.000 0.000 0.480 111 F N 1.395 121.368 119.950 0.039 0.000 2.546 111 F HA 0.553 5.080 4.527 -0.000 0.000 0.320 111 F C 0.333 176.166 175.800 0.055 0.000 1.076 111 F CA -1.246 56.737 58.000 -0.028 0.000 0.928 111 F CB 1.923 40.897 39.000 -0.044 0.000 1.189 111 F HN 0.587 8.887 8.300 -0.000 0.000 0.465 112 N N 2.832 121.594 118.700 0.102 0.000 2.558 112 N HA 0.287 5.027 4.740 0.000 0.000 0.242 112 N C -1.655 173.917 175.510 0.103 0.000 0.979 112 N CA -0.290 52.860 53.050 0.166 0.000 0.931 112 N CB 0.173 38.678 38.487 0.030 0.000 1.122 112 N HN 0.318 8.698 8.380 -0.000 0.000 0.508 113 F N 0.937 121.030 119.950 0.238 0.000 2.404 113 F HA 0.477 5.004 4.527 -0.000 0.000 0.345 113 F C 1.613 177.542 175.800 0.213 0.000 1.110 113 F CA -0.415 57.688 58.000 0.172 0.000 1.130 113 F CB 1.313 40.397 39.000 0.140 0.000 1.129 113 F HN 0.344 8.644 8.300 -0.000 0.000 0.500 114 G N 0.710 109.624 108.800 0.191 0.000 2.572 114 G HA2 0.302 4.262 3.960 0.000 0.000 0.261 114 G HA3 0.302 4.262 3.960 0.000 0.000 0.261 114 G C 0.801 175.720 174.900 0.031 0.000 1.197 114 G CA -0.104 45.065 45.100 0.113 0.000 0.870 114 G HN 0.750 9.040 8.290 -0.000 0.000 0.548 115 S N -0.223 115.457 115.700 -0.032 0.000 2.387 115 S HA -0.291 4.179 4.470 0.000 0.000 0.230 115 S C 1.910 176.557 174.600 0.077 0.000 1.035 115 S CA 2.152 60.254 58.200 -0.163 0.000 1.014 115 S CB -0.860 61.895 63.200 -0.741 0.000 0.836 115 S HN 0.926 9.236 8.310 -0.000 0.000 0.466 116 H N 0.505 119.620 119.070 0.075 0.000 2.518 116 H HA 0.191 4.747 4.556 -0.000 0.000 0.289 116 H C 1.281 176.686 175.328 0.129 0.000 1.051 116 H CA 1.195 57.300 56.048 0.095 0.000 1.280 116 H CB -0.396 29.409 29.762 0.071 0.000 1.380 116 H HN 0.398 8.678 8.280 -0.000 0.000 0.566 117 N N 0.415 118.993 118.700 -0.204 0.000 2.535 117 N HA 0.025 4.765 4.740 0.000 0.000 0.294 117 N C 0.884 176.343 175.510 -0.085 0.000 1.408 117 N CA 0.407 53.413 53.050 -0.073 0.000 0.927 117 N CB 0.235 38.709 38.487 -0.021 0.000 1.276 117 N HN 0.477 8.857 8.380 -0.000 0.000 0.505 118 S N -1.421 114.263 115.700 -0.027 0.000 2.436 118 S HA 0.012 4.482 4.470 0.000 0.000 0.228 118 S C 2.032 176.483 174.600 -0.248 0.000 1.014 118 S CA 0.670 58.756 58.200 -0.189 0.000 0.950 118 S CB -0.077 63.216 63.200 0.156 0.000 0.784 118 S HN 0.236 8.546 8.310 -0.000 0.000 0.504 119 A N 2.385 125.134 122.820 -0.118 0.000 1.908 119 A HA -0.143 4.177 4.320 0.000 0.000 0.218 119 A C 1.917 179.393 177.584 -0.179 0.000 1.181 119 A CA 1.929 53.898 52.037 -0.113 0.000 0.627 119 A CB -1.067 17.904 19.000 -0.048 0.000 0.818 119 A HN 0.513 8.663 8.150 -0.000 0.000 0.445 120 D N -0.474 119.807 120.400 -0.199 0.000 2.117 120 D HA -0.092 4.548 4.640 0.000 0.000 0.197 120 D C 2.013 178.051 176.300 -0.437 0.000 0.987 120 D CA 1.388 55.240 54.000 -0.247 0.000 0.829 120 D CB -0.378 40.324 40.800 -0.164 0.000 0.961 120 D HN 0.220 8.590 8.370 -0.000 0.000 0.460 121 V N 0.905 120.413 119.914 -0.677 0.000 2.358 121 V HA -0.189 3.931 4.120 0.000 0.000 0.246 121 V C 2.024 177.804 176.094 -0.524 0.000 1.047 121 V CA 1.504 63.307 62.300 -0.828 0.000 1.035 121 V CB -0.481 30.590 31.823 -1.253 0.000 0.658 121 V HN 0.217 8.407 8.190 -0.000 0.000 0.452 122 E N 0.241 120.186 120.200 -0.424 0.000 2.401 122 E HA -0.091 4.259 4.350 0.000 0.000 0.199 122 E C 1.933 178.421 176.600 -0.188 0.000 1.023 122 E CA 0.990 57.235 56.400 -0.259 0.000 0.859 122 E CB -0.154 29.434 29.700 -0.186 0.000 0.780 122 E HN 0.618 8.978 8.360 -0.000 0.000 0.523 123 A N 0.363 123.064 122.820 -0.197 0.000 2.348 123 A HA 0.175 4.495 4.320 0.000 0.000 0.224 123 A C 0.883 178.383 177.584 -0.139 0.000 1.227 123 A CA -0.217 51.735 52.037 -0.141 0.000 0.885 123 A CB 0.184 19.112 19.000 -0.119 0.000 0.933 123 A HN 0.025 8.175 8.150 -0.000 0.000 0.506 124 L N -0.558 120.556 121.223 -0.182 0.000 2.475 124 L HA 0.411 4.751 4.340 0.000 0.000 0.250 124 L C 0.546 177.348 176.870 -0.113 0.000 1.224 124 L CA -0.146 54.602 54.840 -0.155 0.000 0.821 124 L CB 0.913 42.852 42.059 -0.200 0.000 1.141 124 L HN 0.180 8.410 8.230 -0.000 0.000 0.494 125 S N 0.287 115.937 115.700 -0.085 0.000 2.592 125 S HA 0.300 4.770 4.470 0.000 0.000 0.275 125 S C -0.917 173.658 174.600 -0.042 0.000 1.169 125 S CA -0.892 57.273 58.200 -0.060 0.000 0.958 125 S CB 0.854 64.023 63.200 -0.050 0.000 1.095 125 S HN 0.538 8.848 8.310 -0.000 0.000 0.471 126 N N 1.987 120.668 118.700 -0.032 0.000 2.454 126 N HA 0.295 5.035 4.740 0.000 0.000 0.260 126 N C 1.268 176.771 175.510 -0.012 0.000 1.218 126 N CA 1.768 54.808 53.050 -0.016 0.000 0.904 126 N CB 0.970 39.451 38.487 -0.010 0.000 1.065 126 N HN 1.150 9.530 8.380 -0.000 0.000 0.462 127 G N 0.717 109.514 108.800 -0.005 0.000 2.195 127 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 127 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 127 G C -0.078 174.820 174.900 -0.004 0.000 0.984 127 G CA 0.181 45.280 45.100 -0.002 0.000 0.633 127 G HN 0.568 8.858 8.290 -0.000 0.000 0.525 128 S N -0.363 115.331 115.700 -0.010 0.000 2.549 128 S HA 0.659 5.129 4.470 0.000 0.000 0.297 128 S C 0.521 175.114 174.600 -0.011 0.000 1.115 128 S CA -0.484 57.708 58.200 -0.013 0.000 1.059 128 S CB 2.418 65.604 63.200 -0.024 0.000 1.046 128 S HN 0.667 8.977 8.310 -0.000 0.000 0.506 129 V N 2.215 122.125 119.914 -0.007 0.000 2.655 129 V HA 0.536 4.656 4.120 0.000 0.000 0.300 129 V C 0.489 176.573 176.094 -0.016 0.000 1.044 129 V CA 0.164 62.463 62.300 -0.003 0.000 1.095 129 V CB 0.515 32.340 31.823 0.003 0.000 0.952 129 V HN 1.010 9.200 8.190 -0.000 0.000 0.485 130 A N 3.803 126.611 122.820 -0.019 0.000 2.556 130 A HA 0.854 5.174 4.320 0.000 0.000 0.294 130 A C -0.461 177.102 177.584 -0.034 0.000 1.091 130 A CA -0.612 51.401 52.037 -0.041 0.000 0.704 130 A CB 2.117 21.072 19.000 -0.074 0.000 1.300 130 A HN 0.663 8.813 8.150 -0.000 0.000 0.406 131 T N 1.511 116.039 114.554 -0.042 0.000 2.812 131 T HA 0.649 4.999 4.350 0.000 0.000 0.282 131 T C -0.728 173.935 174.700 -0.063 0.000 0.990 131 T CA 0.012 62.096 62.100 -0.027 0.000 0.960 131 T CB 0.404 69.270 68.868 -0.003 0.000 0.948 131 T HN 0.459 8.699 8.240 -0.000 0.000 0.438 132 I N 2.588 123.103 120.570 -0.091 0.000 2.569 132 I HA 0.416 4.586 4.170 0.000 0.000 0.290 132 I C -0.513 175.606 176.117 0.003 0.000 1.088 132 I CA -1.262 59.943 61.300 -0.159 0.000 1.047 132 I CB 2.244 39.867 38.000 -0.628 0.000 1.237 132 I HN 0.259 8.469 8.210 -0.000 0.000 0.421 133 V N 4.571 124.520 119.914 0.058 0.000 2.509 133 V HA 0.782 4.902 4.120 0.000 0.000 0.284 133 V C 0.590 176.838 176.094 0.258 0.000 1.047 133 V CA -0.017 62.382 62.300 0.164 0.000 0.952 133 V CB 1.329 33.228 31.823 0.127 0.000 0.988 133 V HN 0.975 9.165 8.190 -0.000 0.000 0.469 134 G N 3.324 112.312 108.800 0.313 0.000 2.690 134 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 134 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 134 G C -1.676 173.228 174.900 0.007 0.000 1.403 134 G CA -0.542 44.684 45.100 0.210 0.000 0.864 134 G HN 0.553 8.843 8.290 -0.000 0.000 0.480 135 Q N -0.022 119.522 119.800 -0.426 0.000 2.274 135 Q HA 0.580 4.920 4.340 0.000 0.000 0.260 135 Q C -0.799 174.953 176.000 -0.413 0.000 0.974 135 Q CA -0.631 54.708 55.803 -0.774 0.000 0.876 135 Q CB 2.099 29.977 28.738 -1.434 0.000 1.297 135 Q HN 0.323 8.593 8.270 -0.000 0.000 0.446 136 V N 4.692 124.480 119.914 -0.210 0.000 2.461 136 V HA 0.247 4.367 4.120 0.000 0.000 0.275 136 V C -0.083 176.087 176.094 0.126 0.000 1.047 136 V CA -0.088 62.188 62.300 -0.041 0.000 0.955 136 V CB 0.731 32.624 31.823 0.116 0.000 0.988 136 V HN 0.800 8.990 8.190 -0.000 0.000 0.471 137 H N 2.223 121.226 119.070 -0.113 0.000 2.713 137 H HA 0.387 4.943 4.556 -0.000 0.000 0.340 137 H C -0.362 174.941 175.328 -0.041 0.000 1.271 137 H CA -1.149 54.847 56.048 -0.087 0.000 1.306 137 H CB 1.393 31.092 29.762 -0.105 0.000 1.839 137 H HN 0.484 8.764 8.280 -0.000 0.000 0.627 138 Q N 1.458 121.310 119.800 0.087 0.000 2.247 138 Q HA 0.063 4.403 4.340 0.000 0.000 0.288 138 Q C -1.231 174.794 176.000 0.042 0.000 1.079 138 Q CA -0.011 55.822 55.803 0.049 0.000 0.932 138 Q CB 0.238 28.984 28.738 0.013 0.000 1.133 138 Q HN 0.285 8.555 8.270 -0.000 0.000 0.377 139 V N 6.507 126.451 119.914 0.050 0.000 2.368 139 V HA 0.249 4.369 4.120 0.000 0.000 0.266 139 V C 0.023 176.129 176.094 0.020 0.000 1.045 139 V CA -0.187 62.128 62.300 0.024 0.000 0.899 139 V CB 0.615 32.472 31.823 0.056 0.000 1.006 139 V HN 0.775 8.965 8.190 -0.000 0.000 0.470 140 Q N 2.473 122.274 119.800 0.001 0.000 2.433 140 Q HA 0.408 4.748 4.340 0.000 0.000 0.279 140 Q C -0.401 175.595 176.000 -0.007 0.000 1.105 140 Q CA -0.925 54.879 55.803 0.000 0.000 0.815 140 Q CB 2.200 30.937 28.738 -0.001 0.000 1.403 140 Q HN 0.741 9.011 8.270 -0.000 0.000 0.435 141 D N 0.244 120.641 120.400 -0.005 0.000 2.983 141 D HA -0.168 4.472 4.640 0.000 0.000 0.225 141 D C -0.565 175.728 176.300 -0.012 0.000 1.174 141 D CA 1.769 55.765 54.000 -0.007 0.000 0.831 141 D CB -1.310 39.486 40.800 -0.008 0.000 1.104 141 D HN 0.649 9.019 8.370 -0.000 0.000 0.421 142 S N -3.173 112.519 115.700 -0.013 0.000 2.615 142 S HA 0.588 5.058 4.470 0.000 0.000 0.268 142 S C 0.541 175.132 174.600 -0.015 0.000 1.146 142 S CA -0.057 58.130 58.200 -0.023 0.000 0.818 142 S CB 2.122 65.296 63.200 -0.042 0.000 1.111 142 S HN 0.047 8.357 8.310 -0.000 0.000 0.465 143 T N -1.798 112.742 114.554 -0.024 0.000 3.010 143 T HA 0.470 4.820 4.350 0.000 0.000 0.257 143 T C 0.187 174.860 174.700 -0.045 0.000 1.020 143 T CA 0.037 62.137 62.100 0.000 0.000 0.938 143 T CB -0.504 68.368 68.868 0.007 0.000 1.049 143 T HN 0.598 8.838 8.240 -0.000 0.000 0.522 144 I N 3.330 123.819 120.570 -0.135 0.000 2.433 144 I HA 0.469 4.639 4.170 0.000 0.000 0.292 144 I C -2.539 173.371 176.117 -0.344 0.000 1.001 144 I CA -2.932 58.194 61.300 -0.291 0.000 1.119 144 I CB 2.585 40.464 38.000 -0.202 0.000 1.289 144 I HN -0.048 8.162 8.210 -0.000 0.000 0.438 145 P HA 0.197 4.617 4.420 -0.000 0.000 0.282 145 P C -0.814 176.284 177.300 -0.338 0.000 1.249 145 P CA -0.343 62.501 63.100 -0.426 0.000 0.806 145 P CB 0.973 32.330 31.700 -0.571 0.000 0.984 146 T N 3.252 117.647 114.554 -0.265 0.000 2.743 146 T HA 0.363 4.713 4.350 0.000 0.000 0.292 146 T C 0.444 174.943 174.700 -0.335 0.000 0.972 146 T CA -0.395 61.542 62.100 -0.272 0.000 0.967 146 T CB 0.015 68.785 68.868 -0.163 0.000 0.926 146 T HN 0.191 8.431 8.240 -0.000 0.000 0.459 147 L N 3.647 124.583 121.223 -0.478 0.000 2.439 147 L HA 0.324 4.664 4.340 0.000 0.000 0.269 147 L C 0.676 177.328 176.870 -0.364 0.000 1.179 147 L CA -0.566 53.996 54.840 -0.463 0.000 0.828 147 L CB 0.439 42.129 42.059 -0.616 0.000 1.106 147 L HN 0.427 8.657 8.230 -0.000 0.000 0.467 148 Q N 1.220 120.758 119.800 -0.437 0.000 2.378 148 Q HA 0.209 4.549 4.340 0.000 0.000 0.276 148 Q C -0.219 175.606 176.000 -0.293 0.000 1.083 148 Q CA -1.076 54.459 55.803 -0.447 0.000 0.856 148 Q CB 1.046 29.250 28.738 -0.890 0.000 1.383 148 Q HN 0.520 8.790 8.270 -0.000 0.000 0.458 149 N N 0.856 119.466 118.700 -0.151 0.000 2.689 149 N HA -0.140 4.600 4.740 0.000 0.000 0.263 149 N C -2.605 172.963 175.510 0.097 0.000 0.987 149 N CA 0.212 53.294 53.050 0.053 0.000 0.782 149 N CB -0.475 38.137 38.487 0.209 0.000 0.903 149 N HN 0.240 8.620 8.380 -0.000 0.000 0.547 150 P HA 0.317 4.737 4.420 -0.000 0.000 0.278 150 P C -0.769 176.475 177.300 -0.094 0.000 1.266 150 P CA -0.248 62.730 63.100 -0.204 0.000 0.807 150 P CB 0.885 32.168 31.700 -0.694 0.000 1.094 151 K N 0.285 120.696 120.400 0.019 0.000 2.553 151 K HA 0.350 4.670 4.320 0.000 0.000 0.250 151 K C -1.452 175.199 176.600 0.085 0.000 0.953 151 K CA -0.754 55.595 56.287 0.103 0.000 0.800 151 K CB 1.830 34.365 32.500 0.058 0.000 1.243 151 K HN 0.107 8.357 8.250 -0.000 0.000 0.435 152 V N 4.141 124.126 119.914 0.118 0.000 2.508 152 V HA 0.086 4.206 4.120 0.000 0.000 0.281 152 V C 0.077 176.171 176.094 0.000 0.000 1.041 152 V CA -0.516 61.801 62.300 0.029 0.000 1.016 152 V CB 1.292 33.106 31.823 -0.015 0.000 0.984 152 V HN 0.454 8.644 8.190 -0.000 0.000 0.478 153 V N 7.237 127.142 119.914 -0.014 0.000 2.372 153 V HA 0.277 4.397 4.120 0.000 0.000 0.261 153 V C 0.408 176.490 176.094 -0.020 0.000 1.055 153 V CA -0.167 62.125 62.300 -0.013 0.000 0.930 153 V CB 0.247 32.066 31.823 -0.007 0.000 1.031 153 V HN 0.852 9.042 8.190 -0.000 0.000 0.479 154 K N 0.000 120.388 120.400 -0.020 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 154 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 154 K HN 0.000 8.250 8.250 -0.000 0.000 0.543