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 2rli_1_A DATA FIRST_RESID 97 DATA SEQUENCE SFTGQGDFHL LDHRGRARCK ADFRGQWVLM YFGFTHCPDI CPDELEKLVQ DATA SEQUENCE VVRQLEAEPG LPPVQPVFIT VDPERDDVEA MARYVQDFHP RLLGLTGSTK DATA SEQUENCE QVAQASHSYR VYYNAGPKDE DQDYIVDHSI AIYLLNPDGL FTDYYGRSRS DATA SEQUENCE AEQISDSVRR HMAAFRSVLS 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 97 S HA 0.000 4.520 4.470 0.083 0.000 0.327 97 S C 0.000 174.727 174.600 0.211 0.000 1.055 97 S CA 0.000 58.265 58.200 0.108 0.000 1.107 97 S CB 0.000 63.255 63.200 0.092 0.000 0.593 98 F N 2.401 122.354 119.950 0.006 0.000 2.184 98 F HA -0.203 4.327 4.527 0.005 0.000 0.318 98 F C -1.987 173.818 175.800 0.008 0.000 1.112 98 F CA -0.064 57.939 58.000 0.006 0.000 0.912 98 F CB 0.451 39.454 39.000 0.004 0.000 4.132 98 F HN 0.241 8.608 8.300 0.112 0.000 0.139 99 T N 5.436 119.625 114.554 -0.609 0.000 3.172 99 T HA 0.172 4.505 4.350 -0.029 0.000 0.320 99 T C -0.820 173.562 174.700 -0.530 0.000 1.085 99 T CA 0.686 62.592 62.100 -0.323 0.000 1.052 99 T CB 0.865 69.632 68.868 -0.167 0.000 1.107 99 T HN 0.150 7.525 8.240 -1.442 0.000 0.458 100 G N 7.763 116.485 108.800 -0.130 0.000 2.303 100 G HA2 -0.300 3.943 3.960 0.214 0.000 0.260 100 G HA3 -0.300 3.828 3.960 0.281 0.000 0.260 100 G C -0.258 174.687 174.900 0.075 0.000 1.106 100 G CA -0.064 45.121 45.100 0.141 0.000 0.900 100 G HN 0.479 8.710 8.290 -0.098 0.000 0.495 101 Q N 2.148 121.969 119.800 0.034 0.000 2.247 101 Q HA 0.038 4.398 4.340 0.034 0.000 0.234 101 Q C 0.171 176.225 176.000 0.089 0.000 0.899 101 Q CA -2.502 53.323 55.803 0.036 0.000 0.951 101 Q CB -0.499 28.237 28.738 -0.004 0.000 1.057 101 Q HN -0.280 8.201 8.270 0.015 -0.203 0.444 102 G N -0.422 108.452 108.800 0.124 0.000 2.324 102 G HA2 -0.487 3.571 3.960 0.163 0.000 0.292 102 G HA3 -0.487 3.620 3.960 0.246 0.000 0.292 102 G C -1.447 173.612 174.900 0.265 0.000 1.079 102 G CA -0.181 45.039 45.100 0.199 0.000 1.026 102 G HN -0.522 7.734 8.290 0.110 0.100 0.506 103 D N -1.147 119.362 120.400 0.181 0.000 2.384 103 D HA -0.070 4.550 4.640 -0.034 0.000 0.244 103 D C -0.163 176.298 176.300 0.268 0.000 1.251 103 D CA 0.356 54.418 54.000 0.104 0.000 0.961 103 D CB 0.881 41.723 40.800 0.069 0.000 1.116 103 D HN -0.173 8.286 8.370 0.148 0.000 0.484 104 F N -6.051 114.014 119.950 0.192 0.000 2.693 104 F HA 0.290 4.937 4.527 0.201 0.000 0.309 104 F C -2.564 173.390 175.800 0.257 0.000 1.129 104 F CA -1.293 56.824 58.000 0.195 0.000 0.948 104 F CB 2.311 41.392 39.000 0.134 0.000 1.315 104 F HN -0.202 7.996 8.300 -0.170 0.000 0.447 105 H N 2.850 122.170 119.070 0.417 0.000 3.083 105 H HA 0.730 5.695 4.556 0.324 -0.214 0.339 105 H C -1.974 173.503 175.328 0.248 0.000 1.020 105 H CA -0.400 55.824 56.048 0.293 0.000 1.360 105 H CB 2.891 32.758 29.762 0.175 0.000 1.811 105 H HN 0.009 8.602 8.280 0.522 0.000 0.493 106 L N 3.006 124.183 121.223 -0.078 0.000 2.327 106 L HA 0.365 4.674 4.340 -0.051 0.000 0.258 106 L C -2.232 174.545 176.870 -0.156 0.000 1.024 106 L CA -2.220 52.581 54.840 -0.066 0.000 0.825 106 L CB 4.005 46.088 42.059 0.041 0.000 1.386 106 L HN 0.295 8.477 8.230 -0.080 0.000 0.417 107 L N 0.251 121.433 121.223 -0.068 0.000 2.349 107 L HA 0.132 4.562 4.340 -0.081 -0.139 0.275 107 L C -0.652 176.232 176.870 0.024 0.000 1.115 107 L CA -0.113 54.705 54.840 -0.037 0.000 0.820 107 L CB 0.533 42.590 42.059 -0.002 0.000 1.135 107 L HN 0.698 8.913 8.230 -0.025 0.000 0.445 108 D N 3.267 123.670 120.400 0.005 0.000 2.341 108 D HA 0.136 4.804 4.640 0.046 0.000 0.245 108 D C 1.350 177.642 176.300 -0.015 0.000 1.106 108 D CA 0.975 54.965 54.000 -0.018 0.000 0.905 108 D CB 1.355 42.091 40.800 -0.108 0.000 1.202 108 D HN 0.335 8.566 8.370 -0.020 0.128 0.426 109 H N 0.692 119.799 119.070 0.062 0.000 2.567 109 H HA -0.255 4.334 4.556 0.056 0.000 0.281 109 H C -0.585 174.766 175.328 0.038 0.000 1.055 109 H CA 1.107 57.189 56.048 0.056 0.000 1.185 109 H CB -0.592 29.212 29.762 0.070 0.000 1.325 109 H HN 0.005 8.342 8.280 0.095 0.000 0.622 110 R N -1.395 119.034 120.500 -0.119 0.000 2.592 110 R HA -0.002 4.343 4.340 0.009 0.000 0.439 110 R C -0.275 176.003 176.300 -0.037 0.000 0.995 110 R CA -0.822 55.240 56.100 -0.062 0.000 1.141 110 R CB 0.522 30.753 30.300 -0.116 0.000 1.495 110 R HN -0.818 7.211 8.270 -0.163 0.143 0.579 111 G N -0.140 108.649 108.800 -0.018 0.000 2.132 111 G HA2 -0.357 3.610 3.960 0.012 0.000 0.234 111 G HA3 -0.357 3.606 3.960 0.005 0.000 0.234 111 G C -0.291 174.607 174.900 -0.003 0.000 0.989 111 G CA 0.224 45.324 45.100 -0.000 0.000 0.676 111 G HN 0.028 8.312 8.290 -0.010 0.000 0.522 112 R N -0.475 120.014 120.500 -0.018 0.000 2.867 112 R HA 0.308 4.657 4.340 0.014 0.000 0.227 112 R C -1.836 174.460 176.300 -0.006 0.000 1.372 112 R CA -1.438 54.659 56.100 -0.005 0.000 1.083 112 R CB 2.315 32.605 30.300 -0.017 0.000 1.596 112 R HN -0.613 7.635 8.270 -0.037 0.000 0.522 113 A N -0.820 122.008 122.820 0.013 0.000 2.402 113 A HA 0.522 4.920 4.320 -0.114 -0.146 0.291 113 A C -1.256 176.332 177.584 0.006 0.000 1.051 113 A CA -0.700 51.287 52.037 -0.083 0.000 0.716 113 A CB 2.444 21.342 19.000 -0.169 0.000 1.223 113 A HN 0.199 8.379 8.150 0.050 0.000 0.425 114 R N 2.962 123.455 120.500 -0.011 0.000 2.368 114 R HA 0.461 4.869 4.340 0.112 0.000 0.302 114 R C -1.011 175.492 176.300 0.338 0.000 1.002 114 R CA -1.158 55.029 56.100 0.145 0.000 0.929 114 R CB 2.081 32.477 30.300 0.160 0.000 1.073 114 R HN 0.208 8.451 8.270 -0.048 -0.002 0.464 115 C N 2.906 122.408 119.300 0.336 0.000 2.335 115 C HA 0.870 5.748 4.460 0.401 -0.177 0.363 115 C C 1.222 176.296 174.990 0.140 0.000 1.198 115 C CA -3.091 56.098 59.018 0.284 0.000 2.279 115 C CB 3.902 31.731 27.740 0.148 0.000 2.334 115 C HN 0.439 8.784 8.230 0.191 0.000 0.559 116 K N 2.627 122.832 120.400 -0.325 0.000 2.173 116 K HA -0.472 3.207 4.320 -1.068 0.000 0.207 116 K C 0.883 177.431 176.600 -0.087 0.000 1.046 116 K CA 3.304 59.160 56.287 -0.719 0.000 0.929 116 K CB -0.209 31.629 32.500 -1.103 0.000 0.720 116 K HN 0.186 8.205 8.250 -0.384 0.000 0.453 117 A N -3.743 119.046 122.820 -0.052 0.000 2.066 117 A HA -0.069 4.245 4.320 -0.009 0.000 0.218 117 A C 1.923 179.505 177.584 -0.003 0.000 1.157 117 A CA 2.056 54.084 52.037 -0.016 0.000 0.670 117 A CB -0.849 18.131 19.000 -0.033 0.000 0.804 117 A HN -0.022 8.044 8.150 -0.074 0.039 0.453 118 D N -0.200 120.166 120.400 -0.055 0.000 2.149 118 D HA -0.182 4.385 4.640 -0.122 0.000 0.201 118 D C 1.003 177.191 176.300 -0.187 0.000 0.972 118 D CA 2.170 56.054 54.000 -0.194 0.000 0.835 118 D CB 0.105 40.672 40.800 -0.387 0.000 0.966 118 D HN -0.434 7.880 8.370 -0.025 0.041 0.476 119 F N -4.399 115.581 119.950 0.050 0.000 2.604 119 F HA -0.209 4.370 4.527 0.086 0.000 0.298 119 F C -0.097 175.747 175.800 0.073 0.000 1.131 119 F CA 0.732 58.781 58.000 0.082 0.000 1.457 119 F CB -0.238 38.845 39.000 0.139 0.000 1.095 119 F HN -0.828 7.531 8.300 0.098 0.000 0.574 120 R N -0.931 119.682 120.500 0.189 0.000 2.679 120 R HA -0.505 3.928 4.340 0.156 0.000 0.268 120 R C 1.065 177.439 176.300 0.122 0.000 1.044 120 R CA 1.359 57.541 56.100 0.137 0.000 1.105 120 R CB 0.211 30.563 30.300 0.087 0.000 0.989 120 R HN -0.955 7.329 8.270 0.142 0.071 0.447 121 G N 3.895 112.776 108.800 0.135 0.000 2.137 121 G HA2 -0.436 3.607 3.960 0.139 0.000 0.237 121 G HA3 -0.436 3.585 3.960 0.101 0.000 0.237 121 G C -1.144 173.852 174.900 0.160 0.000 1.002 121 G CA -0.014 45.165 45.100 0.132 0.000 0.702 121 G HN 0.288 8.516 8.290 0.143 0.147 0.515 122 Q N -2.600 117.322 119.800 0.204 0.000 2.544 122 Q HA 0.195 4.669 4.340 0.224 0.000 0.291 122 Q C -1.821 174.385 176.000 0.343 0.000 1.068 122 Q CA -2.311 53.638 55.803 0.242 0.000 0.785 122 Q CB 3.923 32.792 28.738 0.220 0.000 1.481 122 Q HN -0.731 7.661 8.270 0.203 0.000 0.430 123 W N 0.204 121.534 121.300 0.050 0.000 2.390 123 W HA 0.162 4.956 4.660 -0.009 -0.140 0.312 123 W C -0.752 175.791 176.519 0.040 0.000 1.123 123 W CA -0.757 56.599 57.345 0.017 0.000 1.202 123 W CB 1.418 30.875 29.460 -0.006 0.000 1.251 123 W HN 0.008 8.422 8.180 0.390 0.000 0.511 124 V N 3.767 123.716 119.914 0.059 0.000 2.531 124 V HA 0.587 4.967 4.120 0.108 -0.195 0.301 124 V C -2.116 173.963 176.094 -0.025 0.000 1.034 124 V CA -1.625 60.704 62.300 0.048 0.000 0.865 124 V CB 3.776 35.626 31.823 0.045 0.000 0.995 124 V HN 1.257 9.271 8.190 -0.115 0.107 0.424 125 L N 8.144 129.374 121.223 0.011 0.000 2.255 125 L HA 0.533 5.017 4.340 -0.013 -0.152 0.289 125 L C -1.649 175.213 176.870 -0.014 0.000 1.046 125 L CA -1.622 53.222 54.840 0.006 0.000 0.816 125 L CB 1.837 43.920 42.059 0.040 0.000 1.197 125 L HN 0.809 8.951 8.230 0.046 0.115 0.427 126 M N 6.674 126.244 119.600 -0.050 0.000 2.108 126 M HA 0.236 4.705 4.480 -0.214 -0.116 0.354 126 M C -1.567 174.655 176.300 -0.131 0.000 1.229 126 M CA -0.276 54.923 55.300 -0.168 0.000 1.081 126 M CB 0.739 33.184 32.600 -0.259 0.000 1.606 126 M HN 0.794 9.073 8.290 -0.017 0.000 0.467 127 Y N 5.724 125.828 120.300 -0.327 0.000 2.341 127 Y HA 0.311 4.811 4.550 -0.084 0.000 0.338 127 Y C -2.642 172.956 175.900 -0.503 0.000 0.965 127 Y CA -1.565 56.395 58.100 -0.232 0.000 1.108 127 Y CB 3.584 42.029 38.460 -0.026 0.000 1.180 127 Y HN 0.620 8.826 8.280 -0.123 0.000 0.458 128 F N 6.676 126.507 119.950 -0.198 0.000 2.405 128 F HA 0.544 5.075 4.527 -0.247 -0.152 0.355 128 F C -0.424 175.267 175.800 -0.182 0.000 1.121 128 F CA -0.750 57.132 58.000 -0.197 0.000 1.112 128 F CB 0.954 39.882 39.000 -0.119 0.000 1.126 128 F HN 0.385 8.551 8.300 -0.223 0.000 0.481 129 G N 2.048 110.693 108.800 -0.259 0.000 2.682 129 G HA2 0.673 4.319 3.960 -0.523 0.000 0.303 129 G HA3 0.673 4.273 3.960 -0.601 0.000 0.303 129 G C -3.278 171.508 174.900 -0.190 0.000 1.341 129 G CA -0.398 44.467 45.100 -0.392 0.000 0.784 129 G HN 0.798 8.865 8.290 -0.371 0.000 0.497 130 F N -4.403 115.446 119.950 -0.170 0.000 2.645 130 F HA 0.663 5.179 4.527 -0.018 0.000 0.310 130 F C -0.435 175.401 175.800 0.060 0.000 1.102 130 F CA -2.566 55.419 58.000 -0.025 0.000 0.952 130 F CB 1.869 40.820 39.000 -0.081 0.000 1.326 130 F HN 0.190 8.752 8.300 0.436 0.000 0.456 131 T N 3.799 118.209 114.554 -0.240 0.000 3.609 131 T HA 0.009 3.787 4.350 -0.952 0.000 0.245 131 T C -0.652 173.710 174.700 -0.563 0.000 0.980 131 T CA 1.957 63.724 62.100 -0.555 0.000 0.940 131 T CB -1.602 67.035 68.868 -0.385 0.000 1.105 131 T HN 0.614 8.831 8.240 -0.038 0.000 0.627 132 H N -0.975 117.538 119.070 -0.927 0.000 3.483 132 H HA 0.030 4.312 4.556 -0.456 0.000 0.265 132 H C -1.389 173.535 175.328 -0.673 0.000 1.156 132 H CA 0.371 55.902 56.048 -0.862 0.000 1.032 132 H CB 0.629 29.824 29.762 -0.945 0.000 2.767 132 H HN -0.177 7.421 8.280 -0.943 0.116 0.751 133 C N 2.763 121.947 119.300 -0.193 0.000 2.637 133 C HA 0.234 4.942 4.460 0.414 0.000 0.418 133 C C -0.225 174.858 174.990 0.155 0.000 1.319 133 C CA -1.785 57.366 59.018 0.221 0.000 1.949 133 C CB -0.131 27.842 27.740 0.389 0.000 2.639 133 C HN 0.156 8.281 8.230 -0.175 0.000 0.594 134 P HA 0.068 4.532 4.420 0.073 0.000 0.216 134 P C -1.153 176.218 177.300 0.117 0.000 1.156 134 P CA 1.388 64.562 63.100 0.124 0.000 0.855 134 P CB 0.733 32.513 31.700 0.134 0.000 0.786 135 D N -5.542 114.950 120.400 0.154 0.000 2.682 135 D HA 0.017 4.725 4.640 0.114 0.000 0.291 135 D C 0.021 176.414 176.300 0.155 0.000 1.585 135 D CA 0.605 54.683 54.000 0.130 0.000 0.845 135 D CB 1.399 42.256 40.800 0.095 0.000 1.323 135 D HN -0.096 8.388 8.370 0.190 0.000 0.438 136 I N -1.577 119.125 120.570 0.220 0.000 3.132 136 I HA 0.213 4.491 4.170 0.180 0.000 0.255 136 I C 1.295 177.595 176.117 0.304 0.000 1.118 136 I CA 0.919 62.364 61.300 0.242 0.000 1.463 136 I CB 0.094 38.247 38.000 0.256 0.000 1.356 136 I HN -0.541 7.826 8.210 0.261 0.000 0.463 137 C N 0.211 119.758 119.300 0.411 0.000 2.401 137 C HA 0.034 4.759 4.460 0.442 0.000 0.276 137 C C -0.020 175.126 174.990 0.259 0.000 1.233 137 C CA 4.882 64.137 59.018 0.395 0.000 1.753 137 C CB -2.736 25.294 27.740 0.484 0.000 2.029 137 C HN -0.302 8.216 8.230 0.480 0.000 0.478 138 P HA 0.028 4.658 4.420 0.350 0.000 0.233 138 P C -0.217 177.190 177.300 0.178 0.000 1.167 138 P CA 1.991 65.222 63.100 0.217 0.000 0.770 138 P CB -0.775 30.989 31.700 0.107 0.000 0.837 139 D N 0.060 120.553 120.400 0.154 0.000 2.121 139 D HA -0.224 4.480 4.640 0.105 0.000 0.209 139 D C 1.648 178.025 176.300 0.128 0.000 0.981 139 D CA 3.078 57.153 54.000 0.125 0.000 0.875 139 D CB 0.635 41.501 40.800 0.110 0.000 1.016 139 D HN -0.599 7.720 8.370 0.175 0.156 0.452 140 E N 0.466 120.759 120.200 0.154 0.000 2.130 140 E HA -0.327 4.105 4.350 0.137 0.000 0.196 140 E C 2.462 179.098 176.600 0.060 0.000 0.998 140 E CA 2.830 59.327 56.400 0.161 0.000 0.806 140 E CB -0.375 29.506 29.700 0.302 0.000 0.738 140 E HN -0.487 7.982 8.360 0.182 0.000 0.459 141 L N -1.689 119.497 121.223 -0.063 0.000 2.056 141 L HA -0.302 3.827 4.340 -0.352 0.000 0.207 141 L C 2.059 178.754 176.870 -0.293 0.000 1.078 141 L CA 3.977 58.597 54.840 -0.366 0.000 0.749 141 L CB -0.319 41.248 42.059 -0.819 0.000 0.901 141 L HN 0.535 8.665 8.230 0.016 0.110 0.433 142 E N -0.685 119.507 120.200 -0.014 0.000 2.106 142 E HA -0.407 4.012 4.350 0.116 0.000 0.192 142 E C 2.308 178.925 176.600 0.027 0.000 0.984 142 E CA 3.268 59.730 56.400 0.103 0.000 0.806 142 E CB -0.355 29.470 29.700 0.208 0.000 0.750 142 E HN -0.445 7.977 8.360 0.105 0.000 0.458 143 K N -0.032 120.387 120.400 0.031 0.000 2.025 143 K HA -0.291 4.045 4.320 0.027 0.000 0.207 143 K C 2.542 179.146 176.600 0.007 0.000 1.049 143 K CA 3.347 59.653 56.287 0.030 0.000 0.933 143 K CB -0.055 32.481 32.500 0.060 0.000 0.714 143 K HN -0.058 8.147 8.250 0.049 0.075 0.438 144 L N -0.690 120.530 121.223 -0.005 0.000 2.056 144 L HA -0.334 3.996 4.340 -0.015 0.000 0.207 144 L C 1.968 178.801 176.870 -0.061 0.000 1.078 144 L CA 3.053 57.878 54.840 -0.025 0.000 0.749 144 L CB -0.079 41.976 42.059 -0.007 0.000 0.901 144 L HN 0.423 8.539 8.230 0.001 0.114 0.433 145 V N -0.194 119.661 119.914 -0.099 0.000 2.324 145 V HA -0.598 3.459 4.120 -0.105 0.000 0.250 145 V C 2.218 178.273 176.094 -0.065 0.000 1.060 145 V CA 4.602 66.842 62.300 -0.100 0.000 1.042 145 V CB -0.795 30.956 31.823 -0.120 0.000 0.650 145 V HN 0.610 8.604 8.190 -0.134 0.115 0.450 146 Q N -1.622 118.153 119.800 -0.042 0.000 2.170 146 Q HA -0.304 4.011 4.340 -0.041 0.000 0.203 146 Q C 2.712 178.689 176.000 -0.039 0.000 0.976 146 Q CA 3.316 59.097 55.803 -0.035 0.000 0.858 146 Q CB -0.290 28.437 28.738 -0.018 0.000 0.907 146 Q HN -0.104 8.147 8.270 -0.032 0.000 0.433 147 V N 0.433 120.322 119.914 -0.041 0.000 2.379 147 V HA -0.336 3.755 4.120 -0.048 0.000 0.245 147 V C 2.335 178.400 176.094 -0.048 0.000 1.044 147 V CA 3.427 65.697 62.300 -0.049 0.000 1.036 147 V CB -0.530 31.256 31.823 -0.062 0.000 0.664 147 V HN -0.529 7.533 8.190 -0.038 0.106 0.453 148 V N 0.744 120.631 119.914 -0.045 0.000 2.332 148 V HA -0.531 3.574 4.120 -0.025 0.000 0.248 148 V C 2.150 178.218 176.094 -0.044 0.000 1.055 148 V CA 4.636 66.913 62.300 -0.037 0.000 1.038 148 V CB -0.600 31.200 31.823 -0.038 0.000 0.651 148 V HN 0.547 8.707 8.190 -0.049 0.000 0.450 149 R N -2.245 118.222 120.500 -0.056 0.000 2.090 149 R HA -0.273 4.030 4.340 -0.062 0.000 0.228 149 R C 2.623 178.894 176.300 -0.047 0.000 1.110 149 R CA 2.462 58.526 56.100 -0.059 0.000 0.973 149 R CB -0.762 29.495 30.300 -0.072 0.000 0.869 149 R HN 0.072 8.306 8.270 -0.060 0.000 0.440 150 Q N 0.373 120.146 119.800 -0.044 0.000 2.077 150 Q HA -0.294 4.024 4.340 -0.037 0.000 0.206 150 Q C 2.554 178.529 176.000 -0.042 0.000 0.989 150 Q CA 3.320 59.099 55.803 -0.040 0.000 0.853 150 Q CB -0.214 28.499 28.738 -0.041 0.000 0.907 150 Q HN -0.209 8.034 8.270 -0.045 0.000 0.418 151 L N -4.337 116.860 121.223 -0.044 0.000 2.465 151 L HA -0.164 4.145 4.340 -0.051 0.000 0.224 151 L C 1.110 177.956 176.870 -0.039 0.000 1.145 151 L CA 2.014 56.827 54.840 -0.046 0.000 0.834 151 L CB -0.430 41.601 42.059 -0.047 0.000 0.944 151 L HN -0.127 8.011 8.230 -0.044 0.066 0.451 152 E N -1.997 118.181 120.200 -0.035 0.000 2.107 152 E HA -0.261 4.074 4.350 -0.025 0.000 0.191 152 E C 1.079 177.661 176.600 -0.030 0.000 0.982 152 E CA 2.082 58.464 56.400 -0.030 0.000 0.809 152 E CB 0.117 29.798 29.700 -0.033 0.000 0.756 152 E HN -0.585 7.600 8.360 -0.038 0.153 0.459 153 A N -1.314 121.486 122.820 -0.033 0.000 1.898 153 A HA -0.035 4.269 4.320 -0.026 0.000 0.214 153 A C 0.527 178.093 177.584 -0.030 0.000 1.183 153 A CA 1.155 53.175 52.037 -0.029 0.000 0.622 153 A CB 0.714 19.696 19.000 -0.029 0.000 0.824 153 A HN -0.636 7.388 8.150 -0.036 0.105 0.444 154 E N -0.461 119.718 120.200 -0.035 0.000 2.152 154 E HA 0.301 4.632 4.350 -0.031 0.000 0.285 154 E C -2.205 174.371 176.600 -0.041 0.000 1.043 154 E CA -3.108 53.270 56.400 -0.036 0.000 0.839 154 E CB 0.037 29.713 29.700 -0.040 0.000 1.069 154 E HN -0.269 8.069 8.360 -0.037 0.000 0.399 155 P HA 0.051 4.449 4.420 -0.037 0.000 0.281 155 P C 0.720 177.993 177.300 -0.045 0.000 1.252 155 P CA 0.233 63.311 63.100 -0.037 0.000 0.778 155 P CB 0.252 31.935 31.700 -0.028 0.000 0.895 156 G N 2.384 111.152 108.800 -0.053 0.000 2.194 156 G HA2 -0.337 3.587 3.960 -0.061 0.000 0.236 156 G HA3 -0.337 3.589 3.960 -0.057 0.000 0.236 156 G C -0.533 174.308 174.900 -0.099 0.000 0.987 156 G CA -0.327 44.734 45.100 -0.065 0.000 0.635 156 G HN 0.386 8.645 8.290 -0.051 0.000 0.520 157 L N 1.941 123.099 121.223 -0.108 0.000 2.439 157 L HA 0.259 4.487 4.340 -0.187 0.000 0.261 157 L C -1.408 175.340 176.870 -0.204 0.000 1.153 157 L CA -1.491 53.256 54.840 -0.156 0.000 0.808 157 L CB -0.081 41.907 42.059 -0.118 0.000 1.126 157 L HN -0.676 7.437 8.230 -0.084 0.067 0.460 158 P HA 0.266 4.453 4.420 -0.388 0.000 0.275 158 P C -2.028 175.183 177.300 -0.149 0.000 1.227 158 P CA -1.895 60.956 63.100 -0.415 0.000 0.781 158 P CB -0.347 30.742 31.700 -1.018 0.000 0.906 159 P HA 0.025 4.452 4.420 0.012 0.000 0.263 159 P C -1.298 176.075 177.300 0.121 0.000 1.601 159 P CA -0.758 62.360 63.100 0.031 0.000 1.161 159 P CB -0.975 30.748 31.700 0.039 0.000 1.730 160 V N -0.606 119.382 119.914 0.124 0.000 2.381 160 V HA -0.164 4.275 4.120 0.276 -0.153 0.257 160 V C -0.639 175.526 176.094 0.119 0.000 1.057 160 V CA -0.939 61.468 62.300 0.178 0.000 1.013 160 V CB -1.081 30.839 31.823 0.161 0.000 1.069 160 V HN -0.235 7.965 8.190 0.068 0.031 0.484 161 Q N 7.333 127.216 119.800 0.138 0.000 2.296 161 Q HA 0.323 4.719 4.340 0.094 0.000 0.257 161 Q C -1.884 174.175 176.000 0.098 0.000 0.942 161 Q CA -3.068 52.806 55.803 0.118 0.000 0.939 161 Q CB 2.592 31.424 28.738 0.155 0.000 1.198 161 Q HN 0.379 8.756 8.270 0.178 0.000 0.429 162 P HA 0.322 4.927 4.420 0.047 -0.157 0.278 162 P C -1.136 176.205 177.300 0.069 0.000 1.238 162 P CA -0.854 62.274 63.100 0.047 0.000 0.794 162 P CB 0.826 32.525 31.700 -0.002 0.000 0.955 163 V N -4.852 115.091 119.914 0.048 0.000 2.588 163 V HA 0.490 4.848 4.120 0.111 -0.172 0.304 163 V C -2.079 174.063 176.094 0.081 0.000 1.042 163 V CA -2.198 60.134 62.300 0.054 0.000 0.877 163 V CB 2.579 34.378 31.823 -0.040 0.000 0.996 163 V HN 0.685 8.891 8.190 0.027 0.000 0.425 164 F N 7.829 127.762 119.950 -0.030 0.000 2.411 164 F HA 0.618 5.319 4.527 0.054 -0.141 0.352 164 F C -2.107 173.691 175.800 -0.004 0.000 1.123 164 F CA -2.086 55.917 58.000 0.004 0.000 1.044 164 F CB 3.109 42.118 39.000 0.016 0.000 1.135 164 F HN 0.461 8.912 8.300 0.252 0.000 0.461 165 I N 8.181 128.509 120.570 -0.403 0.000 2.389 165 I HA 0.560 4.868 4.170 -0.122 -0.212 0.288 165 I C -0.631 175.314 176.117 -0.286 0.000 0.999 165 I CA -1.718 59.410 61.300 -0.287 0.000 1.129 165 I CB 2.887 40.636 38.000 -0.417 0.000 1.288 165 I HN 1.031 8.894 8.210 -0.579 0.000 0.444 166 T N 9.439 123.929 114.554 -0.107 0.000 2.817 166 T HA 0.086 4.593 4.350 -0.063 -0.195 0.295 166 T C 1.376 176.039 174.700 -0.062 0.000 0.958 166 T CA 1.888 63.959 62.100 -0.048 0.000 1.157 166 T CB 0.155 69.043 68.868 0.033 0.000 0.898 166 T HN 0.161 8.383 8.240 -0.031 0.000 0.536 167 V N 2.647 122.496 119.914 -0.109 0.000 3.306 167 V HA -0.024 3.938 4.120 -0.263 0.000 0.264 167 V C -0.898 175.062 176.094 -0.223 0.000 1.149 167 V CA 0.457 62.611 62.300 -0.243 0.000 1.143 167 V CB 0.595 32.196 31.823 -0.371 0.000 0.767 167 V HN 0.376 8.504 8.190 -0.105 0.000 0.476 168 D N -1.110 119.231 120.400 -0.098 0.000 2.931 168 D HA 0.295 4.904 4.640 -0.052 0.000 0.215 168 D C -1.575 174.736 176.300 0.018 0.000 1.297 168 D CA -1.841 52.131 54.000 -0.047 0.000 0.892 168 D CB 2.727 43.491 40.800 -0.060 0.000 1.642 168 D HN -0.572 7.726 8.370 -0.043 0.046 0.560 169 P HA 0.191 4.636 4.420 0.042 0.000 0.245 169 P C 0.669 177.995 177.300 0.043 0.000 1.206 169 P CA 0.536 63.657 63.100 0.035 0.000 0.781 169 P CB 1.024 32.741 31.700 0.028 0.000 0.994 170 E N 0.057 120.283 120.200 0.043 0.000 2.526 170 E HA -0.126 4.244 4.350 0.034 0.000 0.198 170 E C 0.439 177.068 176.600 0.048 0.000 1.091 170 E CA 1.743 58.167 56.400 0.040 0.000 0.880 170 E CB -0.683 29.037 29.700 0.033 0.000 0.873 170 E HN 0.221 8.947 8.360 0.037 -0.344 0.527 171 R N -3.379 117.161 120.500 0.066 0.000 2.496 171 R HA 0.180 4.547 4.340 0.045 0.000 0.369 171 R C -1.193 175.138 176.300 0.052 0.000 0.896 171 R CA -0.034 56.105 56.100 0.063 0.000 1.147 171 R CB 1.376 31.727 30.300 0.084 0.000 1.697 171 R HN -0.216 7.992 8.270 0.074 0.106 0.518 172 D N -0.292 120.138 120.400 0.050 0.000 2.449 172 D HA 0.137 4.784 4.640 0.010 0.000 0.250 172 D C -1.942 174.375 176.300 0.029 0.000 1.050 172 D CA -0.886 53.134 54.000 0.033 0.000 1.024 172 D CB 2.030 42.858 40.800 0.048 0.000 1.218 172 D HN -0.635 7.767 8.370 0.054 0.000 0.566 173 D N -1.250 119.166 120.400 0.026 0.000 2.654 173 D HA 0.125 4.785 4.640 0.035 0.000 0.231 173 D C 0.614 176.941 176.300 0.045 0.000 1.239 173 D CA -1.295 52.724 54.000 0.032 0.000 0.790 173 D CB 2.324 43.140 40.800 0.026 0.000 1.480 173 D HN -0.002 8.381 8.370 0.020 0.000 0.442 174 V N 3.183 123.128 119.914 0.051 0.000 2.407 174 V HA -0.329 3.842 4.120 0.085 0.000 0.248 174 V C 1.208 177.347 176.094 0.074 0.000 1.055 174 V CA 3.514 65.855 62.300 0.068 0.000 1.049 174 V CB 0.160 32.016 31.823 0.056 0.000 0.662 174 V HN 0.380 8.596 8.190 0.043 0.000 0.455 175 E N -1.174 119.058 120.200 0.053 0.000 2.208 175 E HA -0.335 4.049 4.350 0.057 0.000 0.193 175 E C 1.906 178.532 176.600 0.044 0.000 0.988 175 E CA 2.829 59.258 56.400 0.048 0.000 0.828 175 E CB -0.477 29.242 29.700 0.032 0.000 0.763 175 E HN -0.652 7.943 8.360 0.043 -0.209 0.478 176 A N 0.513 123.355 122.820 0.036 0.000 1.872 176 A HA -0.177 4.155 4.320 0.020 0.000 0.214 176 A C 2.191 179.806 177.584 0.051 0.000 1.187 176 A CA 2.899 54.950 52.037 0.023 0.000 0.614 176 A CB -0.725 18.271 19.000 -0.007 0.000 0.826 176 A HN -0.815 7.209 8.150 0.036 0.147 0.442 177 M N -1.258 118.383 119.600 0.069 0.000 2.106 177 M HA -0.434 4.124 4.480 0.129 0.000 0.259 177 M C 2.233 178.599 176.300 0.110 0.000 1.068 177 M CA 2.366 57.737 55.300 0.117 0.000 1.100 177 M CB -1.128 31.564 32.600 0.152 0.000 1.351 177 M HN 0.201 8.527 8.290 0.060 0.000 0.404 178 A N -1.461 121.429 122.820 0.116 0.000 1.908 178 A HA -0.328 4.081 4.320 0.148 0.000 0.218 178 A C 2.457 180.064 177.584 0.039 0.000 1.181 178 A CA 3.134 55.235 52.037 0.108 0.000 0.627 178 A CB -0.741 18.329 19.000 0.116 0.000 0.818 178 A HN 0.108 8.328 8.150 0.117 0.000 0.445 179 R N -1.622 118.902 120.500 0.041 0.000 2.057 179 R HA -0.301 4.035 4.340 -0.007 0.000 0.229 179 R C 2.024 178.338 176.300 0.023 0.000 1.136 179 R CA 3.323 59.434 56.100 0.018 0.000 0.952 179 R CB 0.032 30.343 30.300 0.018 0.000 0.848 179 R HN -0.707 7.596 8.270 0.055 0.000 0.430 180 Y N 0.922 121.166 120.300 -0.093 0.000 2.207 180 Y HA -0.380 4.109 4.550 -0.103 0.000 0.287 180 Y C 2.082 177.917 175.900 -0.108 0.000 1.156 180 Y CA 3.445 61.475 58.100 -0.117 0.000 1.182 180 Y CB -0.087 38.271 38.460 -0.169 0.000 0.979 180 Y HN 0.124 8.508 8.280 0.174 0.000 0.521 181 V N -1.443 118.413 119.914 -0.097 0.000 2.223 181 V HA -0.574 3.397 4.120 -0.248 0.000 0.244 181 V C 1.874 177.874 176.094 -0.156 0.000 1.045 181 V CA 4.573 66.738 62.300 -0.224 0.000 1.000 181 V CB -0.150 31.390 31.823 -0.472 0.000 0.635 181 V HN 0.411 8.593 8.190 -0.015 0.000 0.445 182 Q N -1.536 118.188 119.800 -0.127 0.000 2.123 182 Q HA -0.312 3.944 4.340 -0.139 0.000 0.199 182 Q C 2.835 178.778 176.000 -0.094 0.000 0.966 182 Q CA 2.963 58.700 55.803 -0.110 0.000 0.845 182 Q CB -0.006 28.685 28.738 -0.078 0.000 0.907 182 Q HN -0.670 7.533 8.270 -0.111 0.000 0.439 183 D N -1.949 118.392 120.400 -0.098 0.000 2.312 183 D HA -0.158 4.414 4.640 -0.113 0.000 0.211 183 D C 0.643 176.832 176.300 -0.185 0.000 0.964 183 D CA 2.550 56.469 54.000 -0.134 0.000 0.877 183 D CB -0.129 40.582 40.800 -0.147 0.000 0.924 183 D HN 0.078 8.390 8.370 -0.096 0.000 0.515 184 F N -0.818 118.993 119.950 -0.231 0.000 2.085 184 F HA -0.098 4.318 4.527 -0.184 0.000 0.284 184 F C 0.066 175.834 175.800 -0.053 0.000 1.127 184 F CA 2.187 60.065 58.000 -0.203 0.000 1.164 184 F CB 1.540 40.341 39.000 -0.332 0.000 1.035 184 F HN -0.821 7.423 8.300 -0.024 0.041 0.481 185 H N -4.243 114.863 119.070 0.060 0.000 3.114 185 H HA 0.291 4.842 4.556 -0.008 0.000 0.325 185 H C -2.437 172.870 175.328 -0.035 0.000 1.206 185 H CA -0.686 55.362 56.048 -0.000 0.000 1.316 185 H CB 1.870 31.637 29.762 0.008 0.000 1.981 185 H HN 0.102 8.452 8.280 0.117 0.000 0.527 186 P HA -0.075 4.243 4.420 -0.170 0.000 0.236 186 P C -0.343 176.918 177.300 -0.065 0.000 1.172 186 P CA 1.363 64.303 63.100 -0.266 0.000 0.759 186 P CB -0.031 31.508 31.700 -0.268 0.000 0.843 187 R N -2.527 118.064 120.500 0.151 0.000 2.236 187 R HA -0.107 4.313 4.340 0.133 0.000 0.208 187 R C 0.610 176.956 176.300 0.076 0.000 1.036 187 R CA 0.621 56.833 56.100 0.187 0.000 1.001 187 R CB 0.231 30.701 30.300 0.283 0.000 0.896 187 R HN -0.583 7.851 8.270 0.385 0.067 0.464 188 L N -0.155 121.071 121.223 0.005 0.000 2.473 188 L HA -0.100 4.202 4.340 -0.064 0.000 0.268 188 L C -0.878 175.955 176.870 -0.062 0.000 1.215 188 L CA 0.140 54.932 54.840 -0.079 0.000 0.823 188 L CB 0.520 42.466 42.059 -0.189 0.000 1.099 188 L HN -0.278 7.808 8.230 0.014 0.152 0.483 189 L N -1.027 120.191 121.223 -0.008 0.000 2.438 189 L HA 0.167 4.545 4.340 0.063 0.000 0.270 189 L C -1.945 175.011 176.870 0.144 0.000 0.972 189 L CA -1.067 53.843 54.840 0.117 0.000 0.831 189 L CB 3.876 46.084 42.059 0.248 0.000 1.273 189 L HN -0.203 8.026 8.230 -0.001 0.000 0.405 190 G N 3.595 112.523 108.800 0.213 0.000 2.416 190 G HA2 0.823 5.100 3.960 0.298 0.000 0.324 190 G HA3 0.823 4.909 3.960 0.210 0.000 0.324 190 G C -2.741 172.330 174.900 0.285 0.000 1.194 190 G CA -1.226 44.028 45.100 0.256 0.000 0.922 190 G HN 0.096 8.627 8.290 0.400 0.000 0.467 191 L N 3.591 124.938 121.223 0.207 0.000 2.386 191 L HA 1.041 5.703 4.340 0.140 -0.238 0.271 191 L C -1.075 175.845 176.870 0.083 0.000 0.993 191 L CA -1.497 53.419 54.840 0.126 0.000 0.819 191 L CB 3.947 46.042 42.059 0.060 0.000 1.294 191 L HN 0.841 9.205 8.230 0.223 0.000 0.414 192 T N 0.288 114.880 114.554 0.064 0.000 2.754 192 T HA 0.371 4.740 4.350 0.033 0.000 0.296 192 T C -1.803 172.915 174.700 0.029 0.000 1.205 192 T CA -2.518 59.610 62.100 0.046 0.000 1.009 192 T CB 2.221 71.127 68.868 0.062 0.000 1.368 192 T HN -0.149 8.130 8.240 0.064 0.000 0.509 193 G N 0.190 109.007 108.800 0.029 0.000 2.539 193 G HA2 0.182 4.160 3.960 0.030 0.000 0.138 193 G HA3 0.182 4.161 3.960 0.033 0.000 0.138 193 G C -2.664 172.256 174.900 0.034 0.000 1.148 193 G CA 0.953 46.071 45.100 0.031 0.000 1.057 193 G HN 0.061 8.370 8.290 0.032 0.000 0.511 194 S N -2.717 113.006 115.700 0.038 0.000 2.727 194 S HA 0.275 4.763 4.470 0.029 0.000 0.278 194 S C -0.052 174.570 174.600 0.036 0.000 1.186 194 S CA -2.126 56.095 58.200 0.035 0.000 0.836 194 S CB 0.594 63.817 63.200 0.039 0.000 1.186 194 S HN -0.507 7.932 8.310 0.045 -0.102 0.499 195 T N 2.341 116.915 114.554 0.033 0.000 2.570 195 T HA -0.346 4.024 4.350 0.033 0.000 0.266 195 T C 1.246 175.968 174.700 0.038 0.000 1.071 195 T CA 4.327 66.447 62.100 0.033 0.000 1.172 195 T CB -0.008 68.877 68.868 0.029 0.000 0.864 195 T HN 0.399 8.658 8.240 0.031 0.000 0.421 196 K N -0.895 119.528 120.400 0.037 0.000 2.439 196 K HA -0.152 4.184 4.320 0.026 0.000 0.197 196 K C 2.003 178.637 176.600 0.056 0.000 1.041 196 K CA 2.246 58.554 56.287 0.036 0.000 0.970 196 K CB -0.580 31.936 32.500 0.027 0.000 0.773 196 K HN 0.369 8.640 8.250 0.035 0.000 0.479 197 Q N -0.909 118.933 119.800 0.071 0.000 1.946 197 Q HA -0.159 4.252 4.340 0.117 0.000 0.199 197 Q C 2.172 178.224 176.000 0.086 0.000 0.979 197 Q CA 2.847 58.707 55.803 0.095 0.000 0.834 197 Q CB 0.216 29.015 28.738 0.100 0.000 0.899 197 Q HN -0.522 7.644 8.270 0.062 0.142 0.431 198 V N -2.095 117.856 119.914 0.062 0.000 2.490 198 V HA -0.375 3.780 4.120 0.057 0.000 0.250 198 V C 1.670 177.809 176.094 0.076 0.000 1.061 198 V CA 3.322 65.651 62.300 0.048 0.000 1.064 198 V CB -1.217 30.602 31.823 -0.007 0.000 0.670 198 V HN 0.017 8.237 8.190 0.051 0.000 0.461 199 A N -0.072 122.794 122.820 0.076 0.000 1.897 199 A HA -0.210 4.180 4.320 0.117 0.000 0.215 199 A C 2.067 179.701 177.584 0.084 0.000 1.181 199 A CA 3.011 55.098 52.037 0.085 0.000 0.620 199 A CB -0.232 18.800 19.000 0.053 0.000 0.821 199 A HN 0.610 8.797 8.150 0.061 0.000 0.443 200 Q N -0.749 119.089 119.800 0.063 0.000 2.172 200 Q HA -0.305 4.039 4.340 0.006 0.000 0.200 200 Q C 2.523 178.604 176.000 0.135 0.000 0.964 200 Q CA 2.834 58.670 55.803 0.054 0.000 0.855 200 Q CB 0.021 28.770 28.738 0.018 0.000 0.918 200 Q HN -0.440 7.867 8.270 0.061 0.000 0.444 201 A N 0.795 123.713 122.820 0.162 0.000 1.883 201 A HA -0.348 4.167 4.320 0.326 0.000 0.217 201 A C 1.904 179.616 177.584 0.213 0.000 1.186 201 A CA 3.404 55.581 52.037 0.233 0.000 0.624 201 A CB -0.725 18.386 19.000 0.185 0.000 0.822 201 A HN 0.487 8.719 8.150 0.136 0.000 0.444 202 S N -1.533 114.252 115.700 0.141 0.000 2.406 202 S HA -0.244 4.429 4.470 0.060 -0.167 0.228 202 S C 1.187 175.820 174.600 0.055 0.000 1.020 202 S CA 3.936 62.192 58.200 0.093 0.000 0.965 202 S CB -0.070 63.211 63.200 0.134 0.000 0.798 202 S HN -0.338 7.980 8.310 0.133 0.072 0.488 203 H N 2.181 121.234 119.070 -0.027 0.000 2.389 203 H HA -0.157 4.348 4.556 -0.084 0.000 0.299 203 H C 1.367 176.628 175.328 -0.113 0.000 1.081 203 H CA 3.228 59.236 56.048 -0.067 0.000 1.345 203 H CB 0.361 30.096 29.762 -0.044 0.000 1.393 203 H HN -0.058 8.343 8.280 0.202 0.000 0.520 204 S N -0.071 115.639 115.700 0.017 0.000 2.357 204 S HA -0.212 4.108 4.470 -0.250 0.000 0.221 204 S C 0.187 174.479 174.600 -0.513 0.000 1.031 204 S CA 3.386 61.416 58.200 -0.283 0.000 0.982 204 S CB 1.034 64.024 63.200 -0.351 0.000 0.853 204 S HN -0.433 7.954 8.310 0.128 0.000 0.458 205 Y N -0.192 120.074 120.300 -0.057 0.000 2.805 205 Y HA 0.126 4.586 4.550 -0.150 0.000 0.339 205 Y C -1.428 174.353 175.900 -0.198 0.000 1.012 205 Y CA -1.741 56.276 58.100 -0.139 0.000 1.262 205 Y CB -0.331 38.044 38.460 -0.142 0.000 1.100 205 Y HN -0.076 8.125 8.280 0.049 0.108 0.559 206 R N 3.661 124.087 120.500 -0.123 0.000 2.421 206 R HA 0.005 4.372 4.340 -0.198 -0.145 0.305 206 R C 0.059 176.207 176.300 -0.253 0.000 1.039 206 R CA 0.576 56.552 56.100 -0.207 0.000 1.003 206 R CB 0.103 30.256 30.300 -0.245 0.000 0.959 206 R HN 0.391 8.575 8.270 -0.142 0.000 0.427 207 V N 3.242 122.982 119.914 -0.290 0.000 3.178 207 V HA 0.162 4.162 4.120 -0.201 0.000 0.302 207 V C -1.777 174.157 176.094 -0.265 0.000 1.262 207 V CA -1.216 60.934 62.300 -0.251 0.000 1.030 207 V CB 3.162 34.807 31.823 -0.297 0.000 1.074 207 V HN -0.099 7.925 8.190 -0.277 0.000 0.438 208 Y N 4.496 124.711 120.300 -0.142 0.000 2.327 208 Y HA 0.200 4.595 4.550 -0.259 0.000 0.336 208 Y C -0.640 175.242 175.900 -0.030 0.000 1.035 208 Y CA -0.138 57.871 58.100 -0.152 0.000 1.165 208 Y CB 0.253 38.652 38.460 -0.102 0.000 1.181 208 Y HN 0.505 8.934 8.280 0.248 0.000 0.494 209 Y N 0.919 121.233 120.300 0.024 0.000 2.480 209 Y HA 0.374 5.081 4.550 0.036 -0.135 0.329 209 Y C -2.175 173.739 175.900 0.022 0.000 1.127 209 Y CA -1.451 56.653 58.100 0.006 0.000 1.037 209 Y CB 1.401 39.823 38.460 -0.063 0.000 1.320 209 Y HN 0.059 8.070 8.280 -0.449 0.000 0.446 210 N N 3.178 121.969 118.700 0.152 0.000 2.527 210 N HA 0.166 4.912 4.740 0.010 0.000 0.236 210 N C -1.050 174.571 175.510 0.184 0.000 0.999 210 N CA -1.017 52.099 53.050 0.111 0.000 0.935 210 N CB 1.271 39.843 38.487 0.142 0.000 1.132 210 N HN -0.020 8.480 8.380 0.199 0.000 0.511 211 A N 4.914 127.801 122.820 0.110 0.000 2.404 211 A HA 0.163 4.603 4.320 0.199 0.000 0.273 211 A C -0.408 177.229 177.584 0.089 0.000 1.144 211 A CA 0.021 52.138 52.037 0.133 0.000 0.806 211 A CB 0.528 19.577 19.000 0.081 0.000 1.080 211 A HN 0.356 8.515 8.150 0.014 0.000 0.509 212 G N 2.969 111.859 108.800 0.151 0.000 2.417 212 G HA2 0.468 4.328 3.960 -0.166 0.000 0.334 212 G HA3 0.468 4.205 3.960 -0.371 0.000 0.334 212 G C -1.883 172.993 174.900 -0.040 0.000 1.150 212 G CA -1.643 43.402 45.100 -0.091 0.000 0.923 212 G HN 0.304 8.792 8.290 0.330 0.000 0.485 213 P HA 0.273 4.685 4.420 -0.014 0.000 0.277 213 P C -1.840 175.433 177.300 -0.044 0.000 1.271 213 P CA -0.658 62.412 63.100 -0.051 0.000 0.795 213 P CB 0.676 32.340 31.700 -0.060 0.000 1.101 214 K N -2.146 118.248 120.400 -0.010 0.000 2.642 214 K HA 0.144 4.457 4.320 -0.011 0.000 0.290 214 K C -2.118 174.486 176.600 0.007 0.000 1.006 214 K CA -0.508 55.782 56.287 0.005 0.000 0.869 214 K CB 1.629 34.156 32.500 0.045 0.000 1.499 214 K HN -0.411 7.835 8.250 -0.006 0.000 0.403 215 D N -0.999 119.405 120.400 0.008 0.000 2.153 215 D HA 0.119 4.763 4.640 0.006 0.000 0.388 215 D C -0.092 176.213 176.300 0.009 0.000 1.014 215 D CA 1.067 55.070 54.000 0.005 0.000 0.906 215 D CB 1.914 42.713 40.800 -0.002 0.000 1.552 215 D HN 0.351 9.069 8.370 0.011 -0.341 0.522 216 E N -3.152 117.056 120.200 0.012 0.000 2.330 216 E HA -0.036 4.321 4.350 0.012 0.000 0.204 216 E C -0.645 175.965 176.600 0.016 0.000 1.024 216 E CA 1.086 57.493 56.400 0.012 0.000 1.545 216 E CB 0.702 30.406 29.700 0.008 0.000 3.224 216 E HN 0.154 8.938 8.360 0.014 -0.415 1.075 217 D N 0.016 120.428 120.400 0.019 0.000 2.556 217 D HA -0.133 4.518 4.640 0.019 0.000 0.260 217 D C -0.522 175.794 176.300 0.027 0.000 1.329 217 D CA 0.770 54.783 54.000 0.022 0.000 1.088 217 D CB 0.468 41.281 40.800 0.023 0.000 0.925 217 D HN -0.399 7.983 8.370 0.020 0.000 0.247 218 Q N 0.411 120.233 119.800 0.036 0.000 3.115 218 Q HA -0.063 4.307 4.340 0.050 0.000 0.206 218 Q C -1.338 174.700 176.000 0.063 0.000 0.693 218 Q CA 0.110 55.941 55.803 0.047 0.000 0.837 218 Q CB -0.663 28.099 28.738 0.041 0.000 1.023 218 Q HN -0.030 8.261 8.270 0.036 0.000 0.450 219 D N 2.226 122.670 120.400 0.074 0.000 2.369 219 D HA -0.083 4.599 4.640 0.070 0.000 0.241 219 D C -0.953 175.452 176.300 0.175 0.000 1.271 219 D CA 0.626 54.683 54.000 0.094 0.000 0.942 219 D CB 0.975 41.826 40.800 0.086 0.000 1.129 219 D HN 0.246 8.656 8.370 0.066 0.000 0.476 220 Y N -2.990 117.322 120.300 0.019 0.000 2.602 220 Y HA -0.198 4.364 4.550 0.021 0.000 0.279 220 Y C -1.360 174.544 175.900 0.008 0.000 1.765 220 Y CA 0.102 58.211 58.100 0.015 0.000 1.473 220 Y CB 0.514 38.979 38.460 0.008 0.000 1.989 220 Y HN -0.245 8.085 8.280 0.083 0.000 0.330 221 I N 2.230 122.250 120.570 -0.916 0.000 4.222 221 I HA 0.206 4.233 4.170 -0.237 0.000 0.256 221 I C -1.790 173.959 176.117 -0.614 0.000 0.969 221 I CA 0.125 61.105 61.300 -0.534 0.000 2.156 221 I CB 1.696 39.495 38.000 -0.336 0.000 1.559 221 I HN -0.412 6.727 8.210 -1.784 0.000 0.467 222 V N -2.128 117.392 119.914 -0.656 0.000 3.000 222 V HA 0.262 4.535 4.120 -0.044 -0.179 0.300 222 V C -1.928 174.025 176.094 -0.236 0.000 1.251 222 V CA -1.609 60.517 62.300 -0.291 0.000 0.972 222 V CB 3.703 35.409 31.823 -0.194 0.000 1.065 222 V HN -0.444 7.338 8.190 -0.679 0.000 0.431 223 D N 5.112 125.529 120.400 0.028 0.000 2.316 223 D HA 0.111 4.770 4.640 0.032 0.000 0.245 223 D C -0.985 175.387 176.300 0.119 0.000 1.171 223 D CA -0.314 53.732 54.000 0.076 0.000 0.856 223 D CB 1.427 42.311 40.800 0.140 0.000 1.090 223 D HN 0.161 8.636 8.370 0.176 0.000 0.476 224 H N 6.323 125.380 119.070 -0.022 0.000 2.690 224 H HA 0.304 4.875 4.556 0.026 0.000 0.280 224 H C -0.101 175.237 175.328 0.016 0.000 1.138 224 H CA -1.459 54.589 56.048 0.001 0.000 1.241 224 H CB 0.281 30.031 29.762 -0.021 0.000 1.394 224 H HN 0.387 8.775 8.280 0.180 0.000 0.489 225 S N 8.262 123.929 115.700 -0.055 0.000 2.967 225 S HA -0.062 4.325 4.470 -0.138 0.000 0.254 225 S C 0.089 174.585 174.600 -0.173 0.000 1.089 225 S CA -1.162 56.967 58.200 -0.119 0.000 1.183 225 S CB -1.155 61.998 63.200 -0.078 0.000 0.848 225 S HN 0.752 9.092 8.310 0.049 0.000 0.477 226 I N 0.644 121.032 120.570 -0.303 0.000 6.450 226 I HA -0.474 3.474 4.170 -0.370 0.000 0.126 226 I C -2.597 173.404 176.117 -0.194 0.000 1.777 226 I CA 0.589 61.722 61.300 -0.278 0.000 2.236 226 I CB -0.680 37.193 38.000 -0.212 0.000 3.397 226 I HN -0.205 7.582 8.210 -0.510 0.117 0.226 227 A N -1.076 121.641 122.820 -0.172 0.000 2.312 227 A HA 0.738 5.099 4.320 -0.172 -0.145 0.328 227 A C -1.273 176.112 177.584 -0.331 0.000 1.158 227 A CA -1.670 50.247 52.037 -0.201 0.000 0.821 227 A CB 1.915 20.843 19.000 -0.121 0.000 1.170 227 A HN -0.414 7.624 8.150 -0.135 0.032 0.490 228 I N -5.565 114.713 120.570 -0.487 0.000 3.074 228 I HA 0.954 5.067 4.170 -0.278 -0.110 0.310 228 I C -2.318 173.396 176.117 -0.671 0.000 1.153 228 I CA -2.173 58.873 61.300 -0.422 0.000 0.993 228 I CB 3.879 41.809 38.000 -0.117 0.000 1.237 228 I HN 0.460 8.422 8.210 -0.414 0.000 0.443 229 Y N -2.141 118.202 120.300 0.072 0.000 2.492 229 Y HA 0.433 5.189 4.550 0.133 -0.126 0.346 229 Y C -1.687 174.199 175.900 -0.023 0.000 0.997 229 Y CA -1.835 56.301 58.100 0.061 0.000 1.025 229 Y CB 3.780 42.258 38.460 0.031 0.000 1.263 229 Y HN 0.297 8.609 8.280 0.053 0.000 0.454 230 L N 2.510 123.787 121.223 0.090 0.000 2.255 230 L HA 0.544 4.943 4.340 -0.154 -0.151 0.289 230 L C -1.822 174.935 176.870 -0.188 0.000 1.046 230 L CA -1.236 53.518 54.840 -0.143 0.000 0.816 230 L CB 0.598 42.478 42.059 -0.298 0.000 1.197 230 L HN 0.662 8.997 8.230 0.175 0.000 0.427 231 L N 7.493 128.593 121.223 -0.206 0.000 2.325 231 L HA 0.571 4.978 4.340 -0.115 -0.136 0.279 231 L C -2.033 174.634 176.870 -0.338 0.000 1.054 231 L CA -1.152 53.579 54.840 -0.181 0.000 0.804 231 L CB 3.277 45.282 42.059 -0.091 0.000 1.200 231 L HN 1.015 9.133 8.230 -0.187 0.000 0.436 232 N N 3.726 122.246 118.700 -0.301 0.000 2.761 232 N HA 0.694 5.231 4.740 -0.501 -0.097 0.283 232 N C -2.088 173.413 175.510 -0.014 0.000 1.377 232 N CA -2.380 50.441 53.050 -0.382 0.000 0.791 232 N CB 1.041 39.032 38.487 -0.827 0.000 1.540 232 N HN 0.886 9.158 8.380 -0.179 0.000 0.539 233 P HA 0.159 4.843 4.420 0.182 -0.154 0.256 233 P C -1.102 176.299 177.300 0.167 0.000 1.335 233 P CA 1.147 64.369 63.100 0.203 0.000 0.808 233 P CB -0.314 31.552 31.700 0.278 0.000 1.305 234 D N -1.169 119.319 120.400 0.148 0.000 2.500 234 D HA 0.086 4.786 4.640 0.100 0.000 0.217 234 D C 0.474 176.828 176.300 0.091 0.000 1.159 234 D CA -0.733 53.335 54.000 0.113 0.000 0.828 234 D CB 1.142 42.012 40.800 0.116 0.000 1.039 234 D HN -0.737 7.761 8.370 0.138 -0.045 0.512 235 G N -0.343 108.516 108.800 0.097 0.000 2.132 235 G HA2 -0.434 3.601 3.960 0.125 0.000 0.234 235 G HA3 -0.434 3.575 3.960 0.082 0.000 0.234 235 G C -1.372 173.593 174.900 0.109 0.000 0.989 235 G CA 0.621 45.782 45.100 0.102 0.000 0.676 235 G HN -0.085 8.267 8.290 0.103 0.000 0.522 236 L N -1.154 120.110 121.223 0.068 0.000 2.400 236 L HA 0.377 4.756 4.340 0.065 0.000 0.264 236 L C -0.873 175.993 176.870 -0.005 0.000 1.061 236 L CA -1.317 53.530 54.840 0.012 0.000 0.799 236 L CB 1.434 43.465 42.059 -0.047 0.000 1.240 236 L HN -0.835 7.512 8.230 0.062 -0.080 0.461 237 F N -4.380 115.555 119.950 -0.025 0.000 2.450 237 F HA 0.852 5.408 4.527 -0.176 -0.134 0.328 237 F C -0.375 175.367 175.800 -0.098 0.000 1.068 237 F CA -1.878 56.066 58.000 -0.093 0.000 1.007 237 F CB 1.802 40.771 39.000 -0.052 0.000 1.251 237 F HN -0.102 7.915 8.300 -0.471 0.000 0.492 238 T N -0.158 114.407 114.554 0.018 0.000 3.205 238 T HA 0.162 4.493 4.350 -0.031 0.000 0.238 238 T C -1.098 173.705 174.700 0.173 0.000 0.974 238 T CA 0.878 62.947 62.100 -0.051 0.000 1.246 238 T CB 1.162 69.799 68.868 -0.385 0.000 1.007 238 T HN 0.456 8.730 8.240 0.056 0.000 0.414 239 D N -2.292 118.223 120.400 0.191 0.000 2.769 239 D HA 0.169 5.042 4.640 0.388 0.000 0.309 239 D C -2.051 174.467 176.300 0.363 0.000 1.315 239 D CA -0.420 53.738 54.000 0.263 0.000 0.780 239 D CB 2.159 42.966 40.800 0.013 0.000 1.312 239 D HN -0.661 7.782 8.370 0.122 0.000 0.437 240 Y N -1.643 118.801 120.300 0.239 0.000 2.408 240 Y HA 0.778 5.452 4.550 -0.002 -0.125 0.324 240 Y C -1.896 174.131 175.900 0.212 0.000 1.302 240 Y CA -1.619 56.545 58.100 0.106 0.000 1.384 240 Y CB 1.849 40.312 38.460 0.005 0.000 1.367 240 Y HN 0.079 8.731 8.280 0.620 0.000 0.525 241 Y N -1.676 118.444 120.300 -0.300 0.000 2.764 241 Y HA 0.095 4.281 4.550 -0.606 0.000 0.331 241 Y C -1.317 174.476 175.900 -0.178 0.000 1.280 241 Y CA 0.248 58.131 58.100 -0.362 0.000 1.065 241 Y CB 4.103 42.410 38.460 -0.254 0.000 1.319 241 Y HN 0.499 8.730 8.280 -0.082 0.000 0.453 242 G N -0.320 108.149 108.800 -0.552 0.000 2.408 242 G HA2 -0.282 3.598 3.960 -0.133 0.000 0.204 242 G HA3 -0.282 3.747 3.960 -0.137 -0.152 0.204 242 G C -0.290 174.453 174.900 -0.262 0.000 1.186 242 G CA 0.165 45.115 45.100 -0.251 0.000 1.139 242 G HN -0.036 7.295 8.290 -1.598 0.000 0.563 243 R N -0.563 119.856 120.500 -0.136 0.000 2.198 243 R HA -0.480 3.803 4.340 -0.095 0.000 0.155 243 R C -1.369 174.877 176.300 -0.089 0.000 0.877 243 R CA 1.890 57.929 56.100 -0.102 0.000 1.870 243 R CB -0.348 29.907 30.300 -0.075 0.000 0.812 243 R HN 0.308 8.397 8.270 -0.119 0.109 0.662 244 S N -2.055 113.584 115.700 -0.101 0.000 2.523 244 S HA -0.035 4.416 4.470 -0.031 0.000 0.335 244 S C -1.576 172.985 174.600 -0.065 0.000 0.817 244 S CA 0.780 58.945 58.200 -0.058 0.000 0.800 244 S CB 1.364 64.541 63.200 -0.040 0.000 1.106 244 S HN -0.242 7.878 8.310 -0.161 0.093 0.490 245 R N 3.113 123.602 120.500 -0.018 0.000 2.756 245 R HA 0.444 4.791 4.340 0.013 0.000 0.273 245 R C -2.630 173.712 176.300 0.069 0.000 1.030 245 R CA -1.391 54.725 56.100 0.026 0.000 0.887 245 R CB 2.904 33.239 30.300 0.058 0.000 1.274 245 R HN 0.196 8.471 8.270 0.009 0.000 0.461 246 S N -2.637 113.113 115.700 0.084 0.000 2.625 246 S HA 0.275 4.791 4.470 0.077 0.000 0.271 246 S C 0.270 174.906 174.600 0.059 0.000 1.161 246 S CA -1.019 57.222 58.200 0.069 0.000 0.820 246 S CB 1.588 64.815 63.200 0.045 0.000 1.137 246 S HN 0.118 8.487 8.310 0.098 0.000 0.470 247 A N 2.174 125.015 122.820 0.035 0.000 1.940 247 A HA -0.317 4.002 4.320 -0.001 0.000 0.221 247 A C 1.402 178.984 177.584 -0.003 0.000 1.190 247 A CA 3.451 55.493 52.037 0.008 0.000 0.647 247 A CB -0.285 18.715 19.000 0.000 0.000 0.821 247 A HN 0.631 8.802 8.150 0.034 0.000 0.457 248 E N -2.126 118.079 120.200 0.008 0.000 2.110 248 E HA -0.406 3.939 4.350 -0.007 0.000 0.193 248 E C 2.561 179.167 176.600 0.010 0.000 0.988 248 E CA 2.720 59.123 56.400 0.004 0.000 0.804 248 E CB -0.389 29.317 29.700 0.009 0.000 0.745 248 E HN 0.356 8.709 8.360 0.015 0.015 0.458 249 Q N -3.405 116.418 119.800 0.038 0.000 2.245 249 Q HA -0.166 4.204 4.340 0.050 0.000 0.201 249 Q C 2.507 178.532 176.000 0.042 0.000 0.955 249 Q CA 2.204 58.050 55.803 0.071 0.000 0.870 249 Q CB 0.348 29.160 28.738 0.123 0.000 0.945 249 Q HN -0.001 8.277 8.270 0.048 0.020 0.461 250 I N 0.895 121.443 120.570 -0.036 0.000 2.235 250 I HA -0.441 3.340 4.170 -0.648 0.000 0.241 250 I C 1.582 177.533 176.117 -0.276 0.000 1.085 250 I CA 3.392 64.510 61.300 -0.304 0.000 1.378 250 I CB -0.299 37.548 38.000 -0.254 0.000 1.076 250 I HN -0.447 7.601 8.210 -0.000 0.162 0.415 251 S N 0.629 116.242 115.700 -0.145 0.000 2.382 251 S HA -0.413 3.981 4.470 -0.127 0.000 0.228 251 S C 1.959 176.502 174.600 -0.095 0.000 1.027 251 S CA 3.851 61.984 58.200 -0.112 0.000 0.991 251 S CB -0.358 62.801 63.200 -0.069 0.000 0.823 251 S HN 0.229 8.479 8.310 -0.099 0.000 0.469 252 D N 0.299 120.657 120.400 -0.070 0.000 2.144 252 D HA -0.172 4.451 4.640 -0.029 0.000 0.200 252 D C 1.959 178.229 176.300 -0.049 0.000 0.978 252 D CA 2.706 56.683 54.000 -0.039 0.000 0.833 252 D CB -0.021 40.773 40.800 -0.010 0.000 0.961 252 D HN -0.696 7.638 8.370 -0.060 0.000 0.470 253 S N -0.055 115.576 115.700 -0.114 0.000 2.383 253 S HA -0.201 4.255 4.470 -0.024 0.000 0.227 253 S C 2.021 176.447 174.600 -0.290 0.000 1.026 253 S CA 3.290 61.381 58.200 -0.181 0.000 0.981 253 S CB -0.433 62.601 63.200 -0.277 0.000 0.818 253 S HN -0.571 7.581 8.310 -0.133 0.078 0.472 254 V N 2.408 122.147 119.914 -0.291 0.000 2.427 254 V HA -0.453 3.616 4.120 -0.085 0.000 0.248 254 V C 1.778 177.879 176.094 0.012 0.000 1.051 254 V CA 4.369 66.599 62.300 -0.117 0.000 1.048 254 V CB -0.472 31.290 31.823 -0.102 0.000 0.666 254 V HN 0.669 8.560 8.190 -0.317 0.110 0.456 255 R N -0.569 119.915 120.500 -0.027 0.000 2.081 255 R HA -0.324 3.998 4.340 -0.029 0.000 0.235 255 R C 2.683 179.022 176.300 0.066 0.000 1.131 255 R CA 4.016 60.114 56.100 -0.002 0.000 0.960 255 R CB -0.346 29.944 30.300 -0.016 0.000 0.856 255 R HN -0.149 8.083 8.270 -0.064 0.000 0.436 256 R N -1.251 119.310 120.500 0.101 0.000 2.073 256 R HA -0.269 4.147 4.340 0.127 0.000 0.229 256 R C 2.838 179.310 176.300 0.287 0.000 1.120 256 R CA 3.421 59.622 56.100 0.168 0.000 0.967 256 R CB -0.187 30.211 30.300 0.163 0.000 0.862 256 R HN 0.046 8.278 8.270 0.058 0.073 0.436 257 H N -0.126 119.037 119.070 0.156 0.000 2.352 257 H HA -0.241 4.447 4.556 0.220 0.000 0.299 257 H C 2.224 177.800 175.328 0.414 0.000 1.097 257 H CA 3.002 59.203 56.048 0.256 0.000 1.311 257 H CB -0.379 29.530 29.762 0.245 0.000 1.377 257 H HN 0.383 8.799 8.280 0.412 0.112 0.504 258 M N -0.249 119.624 119.600 0.456 0.000 2.086 258 M HA -0.407 4.287 4.480 0.357 0.000 0.261 258 M C 1.524 177.951 176.300 0.211 0.000 1.067 258 M CA 3.724 59.165 55.300 0.234 0.000 1.116 258 M CB -0.043 32.495 32.600 -0.104 0.000 1.348 258 M HN 0.158 8.663 8.290 0.357 0.000 0.407 259 A N -3.076 119.836 122.820 0.154 0.000 2.172 259 A HA -0.252 4.118 4.320 0.082 0.000 0.216 259 A C 0.856 178.517 177.584 0.129 0.000 1.154 259 A CA 2.135 54.239 52.037 0.112 0.000 0.701 259 A CB -0.567 18.481 19.000 0.081 0.000 0.789 259 A HN 0.148 8.277 8.150 0.142 0.106 0.465 260 A N -1.386 121.545 122.820 0.185 0.000 1.887 260 A HA 0.020 4.405 4.320 0.109 0.000 0.210 260 A C 1.093 178.796 177.584 0.198 0.000 1.221 260 A CA 1.330 53.464 52.037 0.162 0.000 0.635 260 A CB 0.132 19.219 19.000 0.144 0.000 0.881 260 A HN -0.426 7.708 8.150 0.239 0.159 0.456 261 F N -0.504 119.536 119.950 0.150 0.000 2.146 261 F HA -0.260 4.330 4.527 0.104 0.000 0.298 261 F C -0.178 175.708 175.800 0.144 0.000 1.096 261 F CA 2.350 60.449 58.000 0.166 0.000 1.275 261 F CB 1.052 40.236 39.000 0.307 0.000 1.008 261 F HN -0.384 8.209 8.300 0.489 0.000 0.480 262 R N -3.613 117.002 120.500 0.191 0.000 1.344 262 R HA -0.269 4.215 4.340 0.092 -0.089 0.438 262 R C -1.946 174.371 176.300 0.028 0.000 1.330 262 R CA 0.523 56.656 56.100 0.055 0.000 1.237 262 R CB -0.599 29.687 30.300 -0.023 0.000 3.375 262 R HN -0.146 8.346 8.270 0.371 0.000 0.516 263 S N 0.398 116.112 115.700 0.023 0.000 2.482 263 S HA 0.095 4.563 4.470 -0.004 0.000 0.303 263 S C -0.261 174.330 174.600 -0.014 0.000 1.091 263 S CA -0.855 57.347 58.200 0.004 0.000 1.057 263 S CB 1.088 64.295 63.200 0.011 0.000 1.031 263 S HN 0.094 8.416 8.310 0.019 0.000 0.485 264 V N 5.434 125.336 119.914 -0.021 0.000 5.998 264 V HA -0.396 3.735 4.120 -0.023 -0.025 0.253 264 V C -0.879 175.211 176.094 -0.007 0.000 0.630 264 V CA 1.556 63.840 62.300 -0.026 0.000 0.750 264 V CB -1.495 30.294 31.823 -0.057 0.000 0.744 264 V HN 0.369 8.613 8.190 -0.019 -0.065 0.481 265 L N 5.692 126.914 121.223 -0.002 0.000 2.302 265 L HA 0.125 4.460 4.340 -0.009 0.000 0.285 265 L C 0.733 177.599 176.870 -0.008 0.000 1.090 265 L CA -0.007 54.829 54.840 -0.006 0.000 0.866 265 L CB 0.334 42.392 42.059 -0.002 0.000 1.244 265 L HN -0.015 8.217 8.230 0.003 0.000 0.435 266 S N 0.000 115.693 115.700 -0.011 0.000 2.498 266 S HA 0.000 4.627 4.470 -0.011 -0.163 0.327 266 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 266 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 266 S HN 0.000 8.306 8.310 -0.014 -0.004 0.517