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 1sr3_1_A DATA FIRST_RESID 30 DATA SEQUENCE LRSNIDLFYT PGEILYGKRE TQQMPEVGQR LRVGGMVMPG SVQRDPNSLK DATA SEQUENCE VTFTIYDAEG SVDVSYEGIL PDLFREGQGV VVQGELEKGN HILAKEVLAK DATA SEQUENCE HDENYTPPEV EKAM 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 30 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 30 L C 0.000 176.858 176.870 -0.021 0.000 1.165 30 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 30 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 31 R N 1.748 122.234 120.500 -0.024 0.000 2.930 31 R HA 0.371 4.693 4.340 -0.030 0.000 0.257 31 R C -1.098 175.180 176.300 -0.037 0.000 1.107 31 R CA -0.461 55.622 56.100 -0.028 0.000 0.999 31 R CB 1.452 31.740 30.300 -0.021 0.000 1.209 31 R HN 0.364 8.621 8.270 -0.022 0.000 0.486 32 S N -1.757 113.918 115.700 -0.041 0.000 2.595 32 S HA -0.088 4.357 4.470 -0.041 0.000 0.279 32 S C -1.330 173.235 174.600 -0.058 0.000 0.729 32 S CA -0.115 58.055 58.200 -0.050 0.000 1.279 32 S CB 0.867 64.031 63.200 -0.060 0.000 1.583 32 S HN 0.093 8.381 8.310 -0.037 0.000 0.457 33 N N -0.553 118.111 118.700 -0.061 0.000 6.481 33 N HA -0.199 4.506 4.740 -0.058 0.000 0.407 33 N C -1.091 174.395 175.510 -0.039 0.000 0.969 33 N CA 0.800 53.812 53.050 -0.062 0.000 1.867 33 N CB 0.076 38.502 38.487 -0.102 0.000 0.742 33 N HN -0.232 8.114 8.380 -0.056 0.000 0.489 34 I N 0.997 121.549 120.570 -0.030 0.000 2.577 34 I HA 0.193 4.351 4.170 -0.019 0.000 0.300 34 I C -0.164 175.949 176.117 -0.005 0.000 0.990 34 I CA 0.615 61.903 61.300 -0.019 0.000 1.283 34 I CB 1.303 39.290 38.000 -0.021 0.000 1.411 34 I HN 0.401 8.591 8.210 -0.033 0.000 0.515 35 D N -0.044 120.354 120.400 -0.004 0.000 3.824 35 D HA -0.307 4.334 4.640 0.003 0.000 0.275 35 D C -1.585 174.723 176.300 0.012 0.000 2.108 35 D CA 1.248 55.254 54.000 0.010 0.000 1.125 35 D CB -0.756 40.057 40.800 0.022 0.000 0.951 35 D HN 0.280 8.644 8.370 -0.012 0.000 1.140 36 L N -5.642 115.593 121.223 0.020 0.000 2.491 36 L HA 0.453 4.768 4.340 -0.042 0.000 0.264 36 L C -1.499 175.403 176.870 0.052 0.000 1.053 36 L CA -1.447 53.376 54.840 -0.028 0.000 0.858 36 L CB 1.152 43.159 42.059 -0.086 0.000 1.519 36 L HN 0.024 8.277 8.230 0.038 0.000 0.508 37 F N -2.878 116.861 119.950 -0.351 0.000 2.744 37 F HA 0.313 4.989 4.527 -0.089 -0.203 0.311 37 F C -2.088 173.361 175.800 -0.585 0.000 1.144 37 F CA -0.571 57.270 58.000 -0.266 0.000 0.938 37 F CB 3.633 42.542 39.000 -0.151 0.000 1.292 37 F HN -0.316 7.724 8.300 -0.433 0.000 0.444 38 Y N -0.995 119.151 120.300 -0.256 0.000 2.965 38 Y HA 0.327 4.910 4.550 0.055 0.000 0.310 38 Y C -2.067 173.755 175.900 -0.131 0.000 1.480 38 Y CA -1.142 56.897 58.100 -0.101 0.000 1.094 38 Y CB 3.721 42.098 38.460 -0.138 0.000 1.377 38 Y HN 0.205 8.070 8.280 -0.692 0.000 0.514 39 T N -6.485 108.143 114.554 0.124 0.000 2.812 39 T HA 0.663 5.192 4.350 -0.005 -0.182 0.294 39 T C -1.514 173.179 174.700 -0.011 0.000 1.159 39 T CA -4.248 57.882 62.100 0.051 0.000 1.008 39 T CB 2.150 71.081 68.868 0.104 0.000 1.289 39 T HN -0.170 8.185 8.240 0.192 0.000 0.514 40 P HA -0.078 4.285 4.420 -0.096 0.000 0.236 40 P C -0.141 177.070 177.300 -0.148 0.000 1.172 40 P CA 1.569 64.628 63.100 -0.068 0.000 0.759 40 P CB -0.032 31.663 31.700 -0.008 0.000 0.843 41 G N -1.401 107.334 108.800 -0.108 0.000 2.486 41 G HA2 -0.065 3.511 3.960 -0.638 0.000 0.210 41 G HA3 -0.065 3.941 3.960 0.077 0.000 0.210 41 G C 0.711 175.443 174.900 -0.280 0.000 1.168 41 G CA 0.949 45.913 45.100 -0.227 0.000 0.820 41 G HN 0.175 8.385 8.290 -0.021 0.067 0.544 42 E N 1.517 121.693 120.200 -0.040 0.000 2.285 42 E HA -0.121 4.449 4.350 0.093 -0.164 0.194 42 E C 1.375 177.995 176.600 0.033 0.000 0.997 42 E CA 1.472 57.915 56.400 0.072 0.000 0.845 42 E CB 0.084 29.895 29.700 0.186 0.000 0.782 42 E HN -0.736 7.566 8.360 0.018 0.069 0.491 43 I N -2.912 117.597 120.570 -0.100 0.000 3.001 43 I HA -0.336 3.655 4.170 -0.298 0.000 0.268 43 I C 0.659 176.651 176.117 -0.209 0.000 1.267 43 I CA 2.020 63.185 61.300 -0.225 0.000 1.472 43 I CB 0.102 37.943 38.000 -0.265 0.000 1.089 43 I HN -0.484 7.624 8.210 -0.115 0.032 0.468 44 L N -5.063 115.996 121.223 -0.274 0.000 2.586 44 L HA 0.085 4.345 4.340 -0.133 0.000 0.204 44 L C 1.043 177.893 176.870 -0.033 0.000 1.053 44 L CA 1.637 56.325 54.840 -0.253 0.000 0.856 44 L CB 0.067 41.848 42.059 -0.463 0.000 1.192 44 L HN -0.330 7.515 8.230 -0.364 0.167 0.484 45 Y N -1.961 118.355 120.300 0.027 0.000 2.389 45 Y HA 0.094 4.658 4.550 0.023 0.000 0.292 45 Y C 0.615 176.538 175.900 0.038 0.000 1.117 45 Y CA -0.506 57.613 58.100 0.031 0.000 1.195 45 Y CB 0.635 39.116 38.460 0.036 0.000 1.076 45 Y HN 0.257 8.275 8.280 -0.437 0.000 0.548 46 G N -3.936 104.967 108.800 0.172 0.000 2.306 46 G HA2 -0.190 3.837 3.960 0.112 0.000 0.340 46 G HA3 -0.190 3.847 3.960 0.128 0.000 0.340 46 G C -2.425 172.563 174.900 0.146 0.000 1.630 46 G CA -0.397 44.784 45.100 0.135 0.000 0.937 46 G HN -0.969 7.401 8.290 0.133 0.000 0.693 47 K N 2.374 122.870 120.400 0.161 0.000 2.298 47 K HA -0.037 4.551 4.320 0.175 -0.163 0.280 47 K C 2.163 178.816 176.600 0.089 0.000 1.032 47 K CA -1.158 55.221 56.287 0.154 0.000 0.958 47 K CB 1.014 33.617 32.500 0.172 0.000 0.978 47 K HN -0.215 8.133 8.250 0.163 0.000 0.472 48 R N 5.355 125.896 120.500 0.068 0.000 2.462 48 R HA -0.352 4.035 4.340 0.079 0.000 0.270 48 R C 0.299 176.634 176.300 0.057 0.000 1.172 48 R CA 3.020 59.157 56.100 0.062 0.000 1.044 48 R CB -0.365 29.957 30.300 0.036 0.000 0.849 48 R HN 0.709 9.417 8.270 0.073 -0.394 0.513 49 E N -4.766 115.466 120.200 0.053 0.000 2.949 49 E HA 0.158 4.539 4.350 0.051 0.000 0.182 49 E C 0.100 176.737 176.600 0.061 0.000 1.154 49 E CA 0.790 57.220 56.400 0.050 0.000 1.205 49 E CB 2.172 31.893 29.700 0.035 0.000 1.865 49 E HN 0.036 8.316 8.360 0.055 0.112 0.516 50 T N -3.281 111.307 114.554 0.055 0.000 4.278 50 T HA 0.137 4.529 4.350 0.072 0.000 0.319 50 T C 0.002 174.735 174.700 0.055 0.000 0.904 50 T CA -0.065 62.070 62.100 0.058 0.000 0.952 50 T CB -0.861 68.035 68.868 0.046 0.000 1.093 50 T HN -0.212 8.056 8.240 0.047 0.000 0.464 51 Q N 1.943 121.777 119.800 0.057 0.000 2.124 51 Q HA -0.277 4.083 4.340 0.034 0.000 0.202 51 Q C -0.293 175.740 176.000 0.056 0.000 0.977 51 Q CA 2.151 57.981 55.803 0.045 0.000 0.850 51 Q CB 0.523 29.281 28.738 0.033 0.000 0.901 51 Q HN 0.113 8.420 8.270 0.062 0.000 0.429 52 Q N -8.069 111.781 119.800 0.082 0.000 3.077 52 Q HA 0.068 4.446 4.340 0.063 0.000 0.317 52 Q C -2.212 173.859 176.000 0.118 0.000 0.864 52 Q CA -0.552 55.303 55.803 0.087 0.000 0.808 52 Q CB 0.790 29.577 28.738 0.083 0.000 1.532 52 Q HN -0.574 7.733 8.270 0.099 0.022 0.474 53 M N -0.380 119.268 119.600 0.080 0.000 2.598 53 M HA 0.425 4.951 4.480 0.077 0.000 0.317 53 M C -1.832 174.472 176.300 0.006 0.000 1.179 53 M CA -2.842 52.482 55.300 0.040 0.000 0.936 53 M CB 0.720 33.315 32.600 -0.008 0.000 1.713 53 M HN 0.055 8.380 8.290 0.059 0.000 0.460 54 P HA -0.059 4.481 4.420 0.011 -0.114 0.273 54 P C -1.415 175.829 177.300 -0.093 0.000 1.250 54 P CA -0.919 62.106 63.100 -0.125 0.000 0.793 54 P CB 0.798 32.264 31.700 -0.390 0.000 1.011 55 E N -0.197 119.967 120.200 -0.061 0.000 2.338 55 E HA 0.047 4.370 4.350 -0.044 0.000 0.272 55 E C 1.663 178.217 176.600 -0.076 0.000 1.029 55 E CA -1.034 55.335 56.400 -0.052 0.000 0.872 55 E CB 0.933 30.616 29.700 -0.028 0.000 1.015 55 E HN 0.045 8.762 8.360 -0.038 -0.381 0.417 56 V N 4.662 124.534 119.914 -0.070 0.000 3.026 56 V HA -0.303 3.759 4.120 -0.096 0.000 0.265 56 V C 0.369 176.424 176.094 -0.065 0.000 1.121 56 V CA 1.619 63.874 62.300 -0.075 0.000 1.142 56 V CB -0.086 31.700 31.823 -0.062 0.000 0.730 56 V HN 0.622 8.778 8.190 -0.055 0.000 0.503 57 G N -3.865 104.906 108.800 -0.050 0.000 3.042 57 G HA2 0.042 3.976 3.960 -0.042 0.000 0.212 57 G HA3 0.042 3.983 3.960 -0.031 0.000 0.212 57 G C -1.206 173.672 174.900 -0.037 0.000 1.166 57 G CA -0.397 44.679 45.100 -0.040 0.000 0.767 57 G HN -0.225 8.349 8.290 -0.044 -0.310 0.546 58 Q N -1.790 117.985 119.800 -0.042 0.000 2.378 58 Q HA 0.314 4.642 4.340 -0.019 0.000 0.276 58 Q C -1.537 174.445 176.000 -0.030 0.000 1.083 58 Q CA -2.062 53.725 55.803 -0.026 0.000 0.856 58 Q CB 2.940 31.673 28.738 -0.010 0.000 1.383 58 Q HN -0.628 7.560 8.270 -0.058 0.047 0.458 59 R N -0.179 120.314 120.500 -0.012 0.000 2.457 59 R HA 0.640 5.136 4.340 -0.022 -0.168 0.284 59 R C -0.431 175.882 176.300 0.022 0.000 1.024 59 R CA -0.691 55.405 56.100 -0.006 0.000 1.025 59 R CB 1.001 31.299 30.300 -0.003 0.000 1.063 59 R HN 0.155 8.423 8.270 -0.003 0.000 0.493 60 L N -4.526 116.713 121.223 0.026 0.000 2.801 60 L HA 0.521 4.930 4.340 0.115 0.000 0.264 60 L C -3.192 173.698 176.870 0.033 0.000 1.086 60 L CA -0.734 54.156 54.840 0.084 0.000 0.920 60 L CB 2.694 44.837 42.059 0.141 0.000 1.529 60 L HN 0.870 9.099 8.230 -0.002 0.000 0.399 61 R N -0.854 119.658 120.500 0.019 0.000 2.686 61 R HA 0.557 4.975 4.340 -0.084 -0.129 0.283 61 R C -2.474 173.550 176.300 -0.459 0.000 0.978 61 R CA -1.073 54.958 56.100 -0.116 0.000 0.897 61 R CB 3.540 33.861 30.300 0.035 0.000 1.192 61 R HN 0.189 8.512 8.270 0.089 0.000 0.457 62 V N 3.858 123.431 119.914 -0.568 0.000 2.697 62 V HA 0.409 3.635 4.120 -1.700 -0.126 0.300 62 V C -2.065 173.731 176.094 -0.497 0.000 1.115 62 V CA -1.912 59.897 62.300 -0.818 0.000 0.912 62 V CB 3.454 35.073 31.823 -0.341 0.000 1.024 62 V HN 0.732 8.607 8.190 -0.304 0.133 0.431 63 G N 6.811 115.343 108.800 -0.448 0.000 2.503 63 G HA2 0.398 4.617 3.960 0.118 0.000 0.257 63 G HA3 0.398 4.604 3.960 0.411 0.000 0.257 63 G C -2.187 172.736 174.900 0.038 0.000 1.214 63 G CA -0.776 44.393 45.100 0.114 0.000 0.839 63 G HN -0.085 7.582 8.290 -1.039 0.000 0.559 64 G N -0.831 107.988 108.800 0.032 0.000 2.466 64 G HA2 0.429 4.347 3.960 -0.069 0.000 0.291 64 G HA3 0.429 4.377 3.960 -0.020 0.000 0.291 64 G C -3.129 171.715 174.900 -0.094 0.000 1.460 64 G CA 0.182 45.260 45.100 -0.038 0.000 0.791 64 G HN -0.168 8.153 8.290 0.053 0.000 0.505 65 M N 0.813 120.248 119.600 -0.273 0.000 2.157 65 M HA 0.435 5.009 4.480 -0.212 -0.222 0.354 65 M C -0.500 175.713 176.300 -0.145 0.000 1.170 65 M CA -0.752 54.351 55.300 -0.329 0.000 1.060 65 M CB 2.940 35.179 32.600 -0.601 0.000 1.615 65 M HN 0.744 8.678 8.290 -0.417 0.106 0.460 66 V N 8.345 128.232 119.914 -0.045 0.000 2.485 66 V HA -0.187 4.256 4.120 0.264 -0.164 0.287 66 V C -0.322 175.924 176.094 0.254 0.000 1.022 66 V CA 1.027 63.377 62.300 0.082 0.000 1.067 66 V CB 0.086 31.738 31.823 -0.285 0.000 0.967 66 V HN 0.444 8.530 8.190 -0.173 0.000 0.479 67 M N 7.748 127.569 119.600 0.368 0.000 2.248 67 M HA -0.046 4.548 4.480 0.189 0.000 0.345 67 M C -1.083 175.276 176.300 0.098 0.000 1.243 67 M CA -0.308 55.112 55.300 0.200 0.000 1.090 67 M CB -0.527 32.120 32.600 0.079 0.000 1.683 67 M HN 0.418 8.833 8.290 0.397 0.113 0.450 68 P HA -0.074 4.356 4.420 0.017 0.000 0.269 68 P C 0.773 178.085 177.300 0.019 0.000 1.209 68 P CA 0.882 63.991 63.100 0.016 0.000 0.776 68 P CB 0.077 31.775 31.700 -0.003 0.000 0.876 69 G N 4.505 113.322 108.800 0.028 0.000 2.353 69 G HA2 -0.306 3.675 3.960 0.034 0.000 0.258 69 G HA3 -0.306 3.667 3.960 0.022 0.000 0.258 69 G C 0.232 175.169 174.900 0.061 0.000 1.013 69 G CA 1.218 46.339 45.100 0.035 0.000 0.622 69 G HN 0.462 8.766 8.290 0.023 0.000 0.535 70 S N 1.290 117.041 115.700 0.085 0.000 2.382 70 S HA -0.235 4.286 4.470 0.085 0.000 0.228 70 S C 1.232 175.933 174.600 0.169 0.000 1.027 70 S CA 2.417 60.690 58.200 0.122 0.000 0.991 70 S CB 0.450 63.747 63.200 0.162 0.000 0.823 70 S HN -0.331 7.899 8.310 0.072 0.124 0.469 71 V N 4.298 124.330 119.914 0.197 0.000 2.415 71 V HA -0.280 4.230 4.120 0.326 -0.194 0.252 71 V C -0.477 175.706 176.094 0.149 0.000 1.043 71 V CA 1.441 63.877 62.300 0.227 0.000 1.149 71 V CB -1.867 30.086 31.823 0.218 0.000 1.143 71 V HN -0.386 7.905 8.190 0.168 0.000 0.478 72 Q N 8.689 128.572 119.800 0.138 0.000 2.293 72 Q HA 0.077 4.462 4.340 0.075 0.000 0.251 72 Q C -1.462 174.598 176.000 0.100 0.000 0.930 72 Q CA -0.062 55.797 55.803 0.095 0.000 0.893 72 Q CB 1.944 30.727 28.738 0.074 0.000 1.215 72 Q HN 0.731 9.103 8.270 0.171 0.000 0.425 73 R N 2.487 123.028 120.500 0.070 0.000 2.795 73 R HA 0.499 5.020 4.340 0.061 -0.144 0.275 73 R C -0.787 175.532 176.300 0.032 0.000 0.981 73 R CA -2.047 54.086 56.100 0.054 0.000 0.917 73 R CB 2.659 32.988 30.300 0.048 0.000 1.202 73 R HN 0.147 8.451 8.270 0.057 0.000 0.469 74 D N 2.029 122.440 120.400 0.018 0.000 2.424 74 D HA 0.121 4.769 4.640 0.013 0.000 0.244 74 D C 1.015 177.320 176.300 0.008 0.000 1.134 74 D CA -0.514 53.491 54.000 0.009 0.000 0.881 74 D CB 1.109 41.907 40.800 -0.003 0.000 1.191 74 D HN -0.110 8.267 8.370 0.012 0.000 0.445 75 P HA 0.018 4.445 4.420 0.011 0.000 0.226 75 P C -1.181 176.121 177.300 0.004 0.000 1.153 75 P CA 1.489 64.594 63.100 0.008 0.000 0.777 75 P CB 0.130 31.835 31.700 0.008 0.000 0.794 76 N N -3.822 114.877 118.700 -0.000 0.000 2.143 76 N HA 0.160 4.899 4.740 -0.002 0.000 0.222 76 N C -1.118 174.386 175.510 -0.009 0.000 1.264 76 N CA 0.108 53.155 53.050 -0.004 0.000 0.897 76 N CB 1.469 39.954 38.487 -0.004 0.000 1.092 76 N HN 0.311 8.627 8.380 -0.001 0.064 0.516 77 S N -0.818 114.874 115.700 -0.012 0.000 2.638 77 S HA 0.228 4.683 4.470 -0.026 0.000 0.274 77 S C -1.215 173.366 174.600 -0.031 0.000 1.157 77 S CA -0.180 58.005 58.200 -0.024 0.000 0.826 77 S CB 2.242 65.426 63.200 -0.027 0.000 1.139 77 S HN -0.730 7.464 8.310 -0.008 0.111 0.474 78 L N 0.816 122.006 121.223 -0.055 0.000 2.591 78 L HA -0.012 4.299 4.340 -0.049 0.000 0.228 78 L C -0.371 176.430 176.870 -0.115 0.000 1.133 78 L CA 0.270 55.062 54.840 -0.079 0.000 0.880 78 L CB -0.082 41.916 42.059 -0.103 0.000 1.033 78 L HN 0.202 8.395 8.230 -0.061 0.000 0.450 79 K N 0.338 120.686 120.400 -0.088 0.000 2.527 79 K HA -0.113 4.260 4.320 -0.121 -0.126 0.278 79 K C -0.376 176.217 176.600 -0.012 0.000 0.981 79 K CA 0.993 57.238 56.287 -0.069 0.000 1.009 79 K CB 0.062 32.541 32.500 -0.035 0.000 0.895 79 K HN -0.455 7.670 8.250 -0.065 0.087 0.493 80 V N 1.658 121.594 119.914 0.036 0.000 3.040 80 V HA 0.837 5.180 4.120 0.110 -0.157 0.312 80 V C -0.606 175.581 176.094 0.155 0.000 1.115 80 V CA -2.166 60.215 62.300 0.135 0.000 0.998 80 V CB 3.482 35.445 31.823 0.234 0.000 1.042 80 V HN 0.839 8.945 8.190 0.017 0.094 0.433 81 T N 0.828 115.490 114.554 0.180 0.000 2.937 81 T HA 0.856 5.454 4.350 0.086 -0.197 0.297 81 T C -0.905 173.954 174.700 0.265 0.000 0.991 81 T CA -1.393 60.788 62.100 0.134 0.000 0.990 81 T CB 1.893 70.787 68.868 0.043 0.000 0.991 81 T HN 0.663 9.023 8.240 0.200 0.000 0.440 82 F N 0.817 120.819 119.950 0.087 0.000 2.664 82 F HA 0.489 5.138 4.527 0.097 -0.064 0.329 82 F C -2.832 173.019 175.800 0.086 0.000 1.090 82 F CA -2.711 55.361 58.000 0.119 0.000 0.978 82 F CB 2.591 41.735 39.000 0.240 0.000 1.378 82 F HN 0.888 9.150 8.300 -0.063 0.000 0.495 83 T N 1.231 115.981 114.554 0.325 0.000 2.885 83 T HA 0.622 5.123 4.350 0.033 -0.132 0.285 83 T C -0.916 174.005 174.700 0.369 0.000 1.019 83 T CA -0.469 61.744 62.100 0.188 0.000 1.010 83 T CB 2.284 71.223 68.868 0.118 0.000 1.022 83 T HN 0.121 8.619 8.240 0.429 0.000 0.466 84 I N 0.525 121.257 120.570 0.271 0.000 2.545 84 I HA 0.830 5.392 4.170 0.345 -0.184 0.292 84 I C -2.212 174.039 176.117 0.222 0.000 1.040 84 I CA -1.929 59.538 61.300 0.278 0.000 1.068 84 I CB 2.596 40.742 38.000 0.243 0.000 1.251 84 I HN 1.015 9.309 8.210 0.140 0.000 0.424 85 Y N 0.735 121.073 120.300 0.063 0.000 2.705 85 Y HA 0.946 5.641 4.550 0.032 -0.125 0.332 85 Y C -2.894 173.034 175.900 0.047 0.000 1.157 85 Y CA -2.725 55.402 58.100 0.044 0.000 1.091 85 Y CB 3.163 41.649 38.460 0.044 0.000 1.301 85 Y HN 0.947 9.106 8.280 -0.021 0.109 0.488 86 D N -0.063 120.279 120.400 -0.097 0.000 2.895 86 D HA 0.126 4.494 4.640 -0.453 0.000 0.320 86 D C 0.274 176.649 176.300 0.124 0.000 1.249 86 D CA -2.183 51.724 54.000 -0.155 0.000 0.997 86 D CB 2.411 43.169 40.800 -0.071 0.000 1.430 86 D HN -0.312 8.186 8.370 0.213 0.000 0.558 87 A N -0.449 122.430 122.820 0.098 0.000 2.277 87 A HA -0.090 4.334 4.320 0.174 0.000 0.208 87 A C -0.287 177.386 177.584 0.147 0.000 1.202 87 A CA 1.898 54.016 52.037 0.134 0.000 0.762 87 A CB -0.645 18.406 19.000 0.085 0.000 0.770 87 A HN 0.254 8.424 8.150 0.034 0.000 0.487 88 E N -2.629 117.682 120.200 0.185 0.000 2.538 88 E HA 0.073 4.544 4.350 0.201 0.000 0.188 88 E C 0.036 176.860 176.600 0.373 0.000 1.014 88 E CA 0.013 56.569 56.400 0.260 0.000 1.140 88 E CB 0.534 30.411 29.700 0.295 0.000 1.262 88 E HN -0.660 7.669 8.360 0.183 0.141 0.488 89 G N -0.520 108.466 108.800 0.311 0.000 2.870 89 G HA2 0.388 4.537 3.960 0.315 0.000 0.299 89 G HA3 0.388 4.482 3.960 0.096 -0.076 0.299 89 G C -2.662 172.324 174.900 0.143 0.000 1.324 89 G CA -1.359 43.885 45.100 0.240 0.000 0.808 89 G HN -0.509 7.908 8.290 0.211 0.000 0.535 90 S N -2.008 113.738 115.700 0.077 0.000 2.618 90 S HA 0.808 5.449 4.470 0.108 -0.107 0.277 90 S C -1.290 173.311 174.600 0.001 0.000 1.138 90 S CA -1.146 57.105 58.200 0.085 0.000 0.844 90 S CB 3.382 66.671 63.200 0.149 0.000 1.127 90 S HN -0.012 8.318 8.310 0.033 0.000 0.474 91 V N -6.021 113.895 119.914 0.004 0.000 3.007 91 V HA 0.634 4.823 4.120 -0.044 -0.095 0.311 91 V C -1.973 174.097 176.094 -0.041 0.000 1.120 91 V CA -2.951 59.328 62.300 -0.035 0.000 0.980 91 V CB 3.175 34.961 31.823 -0.063 0.000 1.033 91 V HN 0.859 9.078 8.190 0.048 0.000 0.429 92 D N 1.710 122.064 120.400 -0.077 0.000 2.294 92 D HA 0.507 5.155 4.640 -0.160 -0.104 0.250 92 D C -1.042 175.172 176.300 -0.143 0.000 1.058 92 D CA -0.210 53.684 54.000 -0.178 0.000 0.950 92 D CB 3.353 43.936 40.800 -0.362 0.000 1.158 92 D HN -0.002 8.341 8.370 -0.046 0.000 0.453 93 V N 0.833 120.536 119.914 -0.353 0.000 2.524 93 V HA 0.443 4.741 4.120 -0.080 -0.226 0.297 93 V C -1.388 174.552 176.094 -0.256 0.000 1.035 93 V CA -1.379 60.661 62.300 -0.433 0.000 0.867 93 V CB 3.415 34.470 31.823 -1.279 0.000 1.004 93 V HN 0.931 8.866 8.190 -0.424 0.000 0.426 94 S N 7.924 123.732 115.700 0.181 0.000 2.489 94 S HA 0.432 5.135 4.470 0.105 -0.170 0.277 94 S C -1.651 173.033 174.600 0.139 0.000 1.230 94 S CA 0.287 58.586 58.200 0.165 0.000 1.053 94 S CB 0.906 64.261 63.200 0.258 0.000 0.955 94 S HN 0.355 8.834 8.310 0.281 0.000 0.488 95 Y N 6.251 126.565 120.300 0.023 0.000 2.602 95 Y HA 0.396 5.114 4.550 0.011 -0.161 0.342 95 Y C -2.202 173.714 175.900 0.027 0.000 1.029 95 Y CA -2.616 55.505 58.100 0.035 0.000 1.080 95 Y CB 4.704 43.218 38.460 0.091 0.000 1.284 95 Y HN -0.078 8.328 8.280 0.210 0.000 0.485 96 E N 3.374 123.148 120.200 -0.710 0.000 2.317 96 E HA 0.274 4.507 4.350 -0.469 -0.164 0.270 96 E C -1.535 174.470 176.600 -0.991 0.000 0.899 96 E CA -1.084 54.941 56.400 -0.625 0.000 0.814 96 E CB 2.474 32.014 29.700 -0.268 0.000 1.296 96 E HN 0.261 8.001 8.360 -1.033 0.000 0.404 97 G N 4.389 112.662 108.800 -0.879 0.000 2.356 97 G HA2 -0.098 3.696 3.960 -0.276 0.000 0.266 97 G HA3 -0.098 3.571 3.960 -0.486 0.000 0.266 97 G C -2.238 172.546 174.900 -0.193 0.000 1.312 97 G CA -0.193 44.610 45.100 -0.495 0.000 0.922 97 G HN 0.198 8.018 8.290 -0.648 0.081 0.480 98 I N 2.518 123.105 120.570 0.028 0.000 2.363 98 I HA 0.059 4.261 4.170 0.053 0.000 0.292 98 I C -0.770 175.481 176.117 0.224 0.000 1.075 98 I CA -0.579 60.780 61.300 0.098 0.000 1.333 98 I CB 0.593 38.634 38.000 0.068 0.000 1.415 98 I HN 0.032 8.281 8.210 0.065 0.000 0.502 99 L N 11.187 132.518 121.223 0.180 0.000 2.375 99 L HA 0.422 4.894 4.340 0.220 0.000 0.271 99 L C -1.573 175.351 176.870 0.090 0.000 1.107 99 L CA -3.206 51.715 54.840 0.136 0.000 0.806 99 L CB 0.481 42.545 42.059 0.009 0.000 1.146 99 L HN 0.069 8.364 8.230 0.107 0.000 0.447 100 P HA 0.049 4.572 4.420 0.172 0.000 0.262 100 P C -0.354 177.046 177.300 0.167 0.000 1.182 100 P CA -0.216 62.988 63.100 0.174 0.000 0.761 100 P CB 0.946 32.799 31.700 0.255 0.000 0.795 101 D N 1.339 121.822 120.400 0.139 0.000 2.310 101 D HA -0.275 4.429 4.640 0.106 0.000 0.212 101 D C 1.379 177.748 176.300 0.114 0.000 0.965 101 D CA 2.077 56.144 54.000 0.111 0.000 0.879 101 D CB 0.087 40.935 40.800 0.080 0.000 0.921 101 D HN 0.332 8.782 8.370 0.133 0.000 0.510 102 L N -2.661 118.644 121.223 0.136 0.000 2.240 102 L HA -0.172 4.204 4.340 0.060 0.000 0.211 102 L C 0.257 177.165 176.870 0.062 0.000 1.106 102 L CA 0.686 55.580 54.840 0.090 0.000 0.793 102 L CB 0.197 42.314 42.059 0.097 0.000 0.927 102 L HN -0.451 7.855 8.230 0.178 0.030 0.446 103 F N 1.045 120.961 119.950 -0.057 0.000 2.593 103 F HA -0.248 4.413 4.527 -0.150 -0.224 0.393 103 F C -0.696 175.039 175.800 -0.107 0.000 1.037 103 F CA 1.146 59.076 58.000 -0.117 0.000 1.195 103 F CB 0.357 39.275 39.000 -0.136 0.000 1.034 103 F HN -0.697 7.627 8.300 0.271 0.139 0.552 104 R N 6.897 127.051 120.500 -0.577 0.000 2.808 104 R HA 0.197 4.417 4.340 -0.200 0.000 0.272 104 R C -1.416 174.572 176.300 -0.519 0.000 0.995 104 R CA -1.915 53.959 56.100 -0.376 0.000 0.917 104 R CB 3.670 33.856 30.300 -0.191 0.000 1.217 104 R HN -0.680 7.259 8.270 -0.807 -0.154 0.471 105 E N 1.200 121.242 120.200 -0.263 0.000 1.985 105 E HA -0.203 4.026 4.350 -0.201 0.000 0.268 105 E C 0.310 176.841 176.600 -0.115 0.000 1.219 105 E CA 1.176 57.478 56.400 -0.163 0.000 0.942 105 E CB -1.514 28.152 29.700 -0.055 0.000 1.045 105 E HN 0.320 8.586 8.360 -0.157 0.000 0.413 106 G N 2.921 111.650 108.800 -0.118 0.000 2.173 106 G HA2 -0.317 3.797 3.960 0.051 0.000 0.174 106 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.174 106 G C -1.241 173.596 174.900 -0.105 0.000 1.025 106 G CA -0.180 44.895 45.100 -0.040 0.000 0.706 106 G HN -0.073 8.115 8.290 -0.170 0.000 0.499 107 Q N -2.882 116.794 119.800 -0.207 0.000 2.416 107 Q HA 0.358 4.616 4.340 -0.137 0.000 0.279 107 Q C -1.002 174.872 176.000 -0.211 0.000 1.101 107 Q CA -2.499 53.185 55.803 -0.198 0.000 0.830 107 Q CB 2.503 31.110 28.738 -0.217 0.000 1.402 107 Q HN -0.626 7.463 8.270 -0.302 0.000 0.445 108 G N -0.051 108.656 108.800 -0.156 0.000 2.915 108 G HA2 0.146 4.175 3.960 -0.133 0.000 0.298 108 G HA3 0.146 4.050 3.960 -0.093 0.000 0.298 108 G C 0.227 175.072 174.900 -0.092 0.000 0.837 108 G CA -0.845 44.184 45.100 -0.119 0.000 1.752 108 G HN 0.184 8.393 8.290 -0.135 0.000 0.526 109 V N 1.358 121.219 119.914 -0.088 0.000 3.641 109 V HA 0.140 4.275 4.120 -0.072 -0.058 0.286 109 V C -1.758 174.375 176.094 0.065 0.000 1.027 109 V CA -1.804 60.481 62.300 -0.024 0.000 1.032 109 V CB 1.406 33.247 31.823 0.029 0.000 1.238 109 V HN -0.104 8.023 8.190 -0.104 0.000 0.439 110 V N -0.980 118.994 119.914 0.101 0.000 2.656 110 V HA 0.121 4.442 4.120 0.119 -0.130 0.307 110 V C -1.707 174.448 176.094 0.101 0.000 1.051 110 V CA -1.272 61.105 62.300 0.128 0.000 0.893 110 V CB 3.278 35.219 31.823 0.197 0.000 0.999 110 V HN 0.451 8.595 8.190 0.091 0.101 0.426 111 V N 6.960 126.898 119.914 0.040 0.000 2.966 111 V HA 0.362 4.504 4.120 0.037 0.000 0.317 111 V C -2.077 173.999 176.094 -0.029 0.000 1.070 111 V CA -1.839 60.472 62.300 0.018 0.000 1.008 111 V CB 3.190 35.021 31.823 0.013 0.000 1.070 111 V HN 0.812 8.830 8.190 -0.040 0.147 0.457 112 Q N 1.507 121.292 119.800 -0.025 0.000 2.438 112 Q HA 0.635 5.134 4.340 -0.035 -0.180 0.272 112 Q C -1.835 174.159 176.000 -0.011 0.000 0.994 112 Q CA -0.968 54.824 55.803 -0.018 0.000 0.887 112 Q CB 3.695 32.439 28.738 0.010 0.000 1.432 112 Q HN 0.208 8.460 8.270 -0.031 0.000 0.392 113 G N 3.494 112.286 108.800 -0.014 0.000 2.480 113 G HA2 0.039 4.001 3.960 0.004 0.000 0.109 113 G HA3 0.039 4.206 3.960 -0.001 -0.208 0.109 113 G C -3.212 171.667 174.900 -0.036 0.000 1.172 113 G CA 1.045 46.139 45.100 -0.010 0.000 1.091 113 G HN 0.411 8.689 8.290 -0.020 0.000 0.464 114 E N -0.323 119.839 120.200 -0.062 0.000 2.343 114 E HA 0.778 5.240 4.350 -0.067 -0.152 0.270 114 E C -1.549 174.974 176.600 -0.129 0.000 0.895 114 E CA -2.072 54.280 56.400 -0.080 0.000 0.767 114 E CB 5.142 34.802 29.700 -0.066 0.000 1.248 114 E HN 0.274 8.481 8.360 -0.070 0.111 0.440 115 L N 2.792 123.936 121.223 -0.132 0.000 2.410 115 L HA -0.162 4.068 4.340 -0.184 0.000 0.273 115 L C -0.376 176.389 176.870 -0.176 0.000 1.152 115 L CA 1.155 55.897 54.840 -0.163 0.000 0.855 115 L CB 0.412 42.377 42.059 -0.156 0.000 1.129 115 L HN 0.208 8.374 8.230 -0.107 0.000 0.463 116 E N 7.455 127.513 120.200 -0.237 0.000 2.038 116 E HA -0.104 4.105 4.350 -0.235 0.000 0.190 116 E C -0.225 176.294 176.600 -0.135 0.000 0.967 116 E CA 2.017 58.258 56.400 -0.265 0.000 0.816 116 E CB 1.258 30.612 29.700 -0.577 0.000 0.784 116 E HN 0.905 9.011 8.360 -0.253 0.103 0.456 117 K N -3.921 116.426 120.400 -0.089 0.000 3.001 117 K HA 0.093 4.381 4.320 -0.054 0.000 0.241 117 K C 0.935 177.511 176.600 -0.040 0.000 2.102 117 K CA 0.537 56.798 56.287 -0.045 0.000 1.314 117 K CB 1.629 34.123 32.500 -0.010 0.000 2.395 117 K HN -0.514 7.680 8.250 -0.093 0.000 0.470 118 G N -0.307 108.482 108.800 -0.019 0.000 2.765 118 G HA2 0.184 4.122 3.960 -0.037 0.000 0.218 118 G HA3 0.184 4.135 3.960 -0.015 0.000 0.218 118 G C -0.819 174.051 174.900 -0.051 0.000 1.271 118 G CA 0.331 45.414 45.100 -0.029 0.000 0.865 118 G HN 0.391 8.688 8.290 0.011 0.000 0.604 119 N N -0.796 117.886 118.700 -0.030 0.000 2.588 119 N HA 0.141 4.821 4.740 -0.100 0.000 0.298 119 N C -2.306 173.205 175.510 0.002 0.000 1.718 119 N CA -0.528 52.488 53.050 -0.057 0.000 0.888 119 N CB 0.824 39.266 38.487 -0.075 0.000 1.389 119 N HN -0.083 8.299 8.380 0.004 0.000 0.491 120 H N 0.965 119.966 119.070 -0.114 0.000 2.600 120 H HA 0.656 5.331 4.556 -0.128 -0.196 0.357 120 H C -2.011 173.241 175.328 -0.126 0.000 1.106 120 H CA -1.833 54.145 56.048 -0.117 0.000 1.193 120 H CB 3.211 32.918 29.762 -0.092 0.000 1.594 120 H HN -0.391 7.901 8.280 0.019 0.000 0.526 121 I N 5.259 125.806 120.570 -0.038 0.000 2.404 121 I HA 0.452 4.657 4.170 -0.224 -0.170 0.293 121 I C -1.149 174.815 176.117 -0.255 0.000 0.992 121 I CA -2.498 58.694 61.300 -0.181 0.000 1.149 121 I CB 1.014 38.943 38.000 -0.118 0.000 1.315 121 I HN 0.854 9.189 8.210 0.209 0.000 0.446 122 L N 7.093 128.148 121.223 -0.281 0.000 2.462 122 L HA 0.219 4.643 4.340 -0.106 -0.148 0.283 122 L C -0.114 176.730 176.870 -0.043 0.000 1.166 122 L CA -1.523 53.229 54.840 -0.146 0.000 0.964 122 L CB -2.736 39.245 42.059 -0.129 0.000 1.294 122 L HN 0.886 8.855 8.230 -0.259 0.105 0.449 123 A N 5.578 128.402 122.820 0.006 0.000 2.547 123 A HA -0.140 4.250 4.320 0.004 -0.068 0.233 123 A C -0.214 177.491 177.584 0.202 0.000 1.067 123 A CA 1.120 53.193 52.037 0.061 0.000 0.763 123 A CB 0.865 19.887 19.000 0.036 0.000 1.007 123 A HN 0.538 8.666 8.150 -0.006 0.018 0.506 124 K N 0.607 121.101 120.400 0.156 0.000 2.450 124 K HA 0.207 4.696 4.320 0.282 0.000 0.206 124 K C 0.358 177.116 176.600 0.263 0.000 1.148 124 K CA 0.778 57.194 56.287 0.216 0.000 1.014 124 K CB 1.914 34.475 32.500 0.102 0.000 0.966 124 K HN 0.862 9.033 8.250 0.057 0.113 0.566 125 E N -5.377 114.828 120.200 0.008 0.000 3.027 125 E HA 0.163 4.574 4.350 0.102 0.000 0.221 125 E C -1.315 174.960 176.600 -0.541 0.000 1.070 125 E CA -0.679 55.658 56.400 -0.106 0.000 1.705 125 E CB 2.816 32.538 29.700 0.037 0.000 1.998 125 E HN -0.772 7.533 8.360 -0.092 0.000 0.976 126 V N -0.013 119.642 119.914 -0.431 0.000 3.636 126 V HA -0.489 3.731 4.120 -0.099 -0.160 0.518 126 V C -1.078 174.973 176.094 -0.072 0.000 0.682 126 V CA 1.471 63.598 62.300 -0.288 0.000 2.073 126 V CB -0.674 30.796 31.823 -0.589 0.000 2.488 126 V HN -0.276 7.765 8.190 -0.247 0.000 0.513 127 L N 3.360 124.616 121.223 0.056 0.000 2.393 127 L HA 0.388 4.862 4.340 0.223 0.000 0.260 127 L C -1.495 175.322 176.870 -0.089 0.000 1.002 127 L CA -1.382 53.525 54.840 0.111 0.000 0.818 127 L CB 3.753 45.937 42.059 0.208 0.000 1.369 127 L HN 0.647 8.922 8.230 0.076 0.000 0.412 128 A N -0.139 122.317 122.820 -0.606 0.000 2.630 128 A HA 0.213 4.400 4.320 -0.221 0.000 0.290 128 A C -0.659 176.619 177.584 -0.509 0.000 1.267 128 A CA -1.137 50.594 52.037 -0.509 0.000 0.950 128 A CB 0.453 19.226 19.000 -0.378 0.000 1.144 128 A HN -0.195 7.086 8.150 -1.448 0.000 0.527 129 K N -3.264 116.922 120.400 -0.357 0.000 2.975 129 K HA -0.342 3.964 4.320 -0.024 0.000 0.257 129 K C -0.155 176.407 176.600 -0.062 0.000 1.005 129 K CA 0.760 56.971 56.287 -0.126 0.000 0.738 129 K CB -2.617 29.843 32.500 -0.067 0.000 1.236 129 K HN 0.108 8.113 8.250 -0.271 0.083 0.483 130 H N -4.439 114.647 119.070 0.027 0.000 3.383 130 H HA 0.024 4.589 4.556 0.014 0.000 0.283 130 H C 0.228 175.569 175.328 0.022 0.000 1.218 130 H CA -1.572 54.489 56.048 0.022 0.000 1.223 130 H CB -1.791 27.987 29.762 0.027 0.000 1.352 130 H HN -0.074 7.771 8.280 -0.675 0.030 0.654 131 D N 0.928 121.436 120.400 0.179 0.000 4.271 131 D HA -0.415 4.270 4.640 0.076 0.000 0.214 131 D C -0.195 176.188 176.300 0.139 0.000 1.148 131 D CA 2.563 56.632 54.000 0.115 0.000 2.322 131 D CB -0.177 40.667 40.800 0.073 0.000 1.183 131 D HN 0.183 8.507 8.370 0.118 0.117 0.405 132 E N -2.426 117.861 120.200 0.145 0.000 8.380 132 E HA -0.274 4.095 4.350 0.031 0.000 0.467 132 E C -1.062 175.587 176.600 0.082 0.000 0.976 132 E CA 1.085 57.548 56.400 0.106 0.000 1.699 132 E CB -0.080 29.730 29.700 0.184 0.000 0.997 132 E HN 0.058 8.436 8.360 0.122 0.055 0.265 133 N N 0.703 119.453 118.700 0.084 0.000 2.406 133 N HA -0.024 4.764 4.740 0.079 0.000 0.271 133 N C -1.517 174.094 175.510 0.168 0.000 0.917 133 N CA 0.566 53.668 53.050 0.088 0.000 0.905 133 N CB 0.769 39.282 38.487 0.043 0.000 1.767 133 N HN 0.290 8.721 8.380 0.085 0.000 0.863 134 Y N -0.447 119.853 120.300 -0.000 0.000 2.680 134 Y HA -0.271 4.277 4.550 -0.003 0.000 0.041 134 Y C -1.203 174.698 175.900 0.001 0.000 1.876 134 Y CA 0.244 58.345 58.100 0.002 0.000 1.286 134 Y CB -0.672 37.796 38.460 0.013 0.000 1.942 134 Y HN -0.210 8.135 8.280 0.080 -0.017 0.280 135 T N 8.993 123.453 114.554 -0.157 0.000 2.814 135 T HA 0.180 4.540 4.350 0.017 0.000 0.297 135 T C -1.753 172.940 174.700 -0.012 0.000 0.956 135 T CA -2.114 59.944 62.100 -0.069 0.000 1.123 135 T CB 0.770 69.565 68.868 -0.121 0.000 0.902 135 T HN -0.034 7.989 8.240 -0.361 0.000 0.528 136 P HA 0.203 4.823 4.420 0.333 0.000 0.277 136 P C -1.229 176.123 177.300 0.087 0.000 1.276 136 P CA -1.573 61.630 63.100 0.173 0.000 0.788 136 P CB -0.653 31.122 31.700 0.124 0.000 1.114 137 P HA -0.090 4.352 4.420 0.037 0.000 0.216 137 P C 0.782 178.101 177.300 0.030 0.000 1.153 137 P CA 1.811 64.942 63.100 0.052 0.000 0.844 137 P CB 0.177 31.910 31.700 0.055 0.000 0.787 138 E N -1.682 118.538 120.200 0.033 0.000 2.467 138 E HA -0.087 4.337 4.350 0.018 -0.063 0.321 138 E C -0.664 175.945 176.600 0.016 0.000 1.388 138 E CA 0.643 57.056 56.400 0.022 0.000 1.508 138 E CB -1.857 27.857 29.700 0.022 0.000 1.250 138 E HN 0.392 8.778 8.360 0.044 0.000 0.500 139 V N -1.828 118.092 119.914 0.010 0.000 4.033 139 V HA 0.077 4.199 4.120 0.003 0.000 0.166 139 V C -0.159 175.933 176.094 -0.004 0.000 1.446 139 V CA 0.614 62.916 62.300 0.003 0.000 1.045 139 V CB 0.914 32.739 31.823 0.002 0.000 1.088 139 V HN 0.255 8.349 8.190 0.010 0.102 0.585 140 E N 0.615 120.810 120.200 -0.008 0.000 2.015 140 E HA -0.216 4.122 4.350 -0.020 0.000 0.191 140 E C 0.932 177.527 176.600 -0.010 0.000 0.991 140 E CA 2.314 58.704 56.400 -0.016 0.000 0.802 140 E CB 0.553 30.237 29.700 -0.027 0.000 0.759 140 E HN -0.328 8.028 8.360 -0.006 0.000 0.447 141 K N -4.254 116.143 120.400 -0.004 0.000 2.684 141 K HA 0.127 4.445 4.320 -0.002 0.000 0.189 141 K C -1.460 175.142 176.600 0.003 0.000 1.154 141 K CA 0.497 56.783 56.287 -0.002 0.000 1.109 141 K CB 1.071 33.569 32.500 -0.003 0.000 0.826 141 K HN -0.475 7.774 8.250 -0.002 0.000 0.501 142 A N -0.339 122.484 122.820 0.005 0.000 2.568 142 A HA 0.238 4.563 4.320 0.007 0.000 0.287 142 A C -0.635 176.954 177.584 0.008 0.000 0.967 142 A CA -0.033 52.009 52.037 0.009 0.000 1.004 142 A CB 0.517 19.525 19.000 0.013 0.000 1.233 142 A HN -0.030 8.122 8.150 0.004 0.000 0.513 143 M N 0.000 119.603 119.600 0.005 0.000 2.572 143 M HA 0.000 4.484 4.480 0.006 0.000 0.227 143 M CA 0.000 55.303 55.300 0.005 0.000 0.988 143 M CB 0.000 32.602 32.600 0.003 0.000 1.302 143 M HN 0.000 8.292 8.290 0.004 0.000 0.411