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 1y2s_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPL IHFGNDYEDR YYRENMYRYP NQVYYRPVDR DATA SEQUENCE YSNQNNFVHD cVNITVKQHT VTTTTKGENF TETDIKIMER VVEQMcITQY DATA SEQUENCE QRESQAYYQR GAS 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 119 G C 0.000 174.900 174.900 -0.001 0.000 0.946 119 G CA 0.000 45.101 45.100 0.001 0.000 0.502 120 S N 0.155 115.851 115.700 -0.006 0.000 2.548 120 S HA 0.511 4.976 4.470 -0.008 0.000 0.286 120 S C -1.618 172.969 174.600 -0.021 0.000 1.098 120 S CA -0.664 57.529 58.200 -0.012 0.000 0.930 120 S CB 3.061 66.252 63.200 -0.016 0.000 1.070 120 S HN 0.340 8.645 8.310 -0.008 0.000 0.480 121 V N 4.650 124.548 119.914 -0.026 0.000 2.939 121 V HA 0.251 4.351 4.120 -0.033 0.000 0.320 121 V C -1.608 174.463 176.094 -0.038 0.000 1.101 121 V CA 0.094 62.376 62.300 -0.030 0.000 1.345 121 V CB 0.284 32.094 31.823 -0.021 0.000 1.079 121 V HN 0.213 8.389 8.190 -0.023 0.000 0.549 122 V N 6.678 126.560 119.914 -0.054 0.000 2.289 122 V HA 0.320 4.407 4.120 -0.054 0.000 0.272 122 V C -0.242 175.797 176.094 -0.091 0.000 1.026 122 V CA -0.510 61.748 62.300 -0.069 0.000 0.807 122 V CB 0.466 32.243 31.823 -0.076 0.000 1.044 122 V HN 0.000 8.155 8.190 -0.060 0.000 0.443 123 G N 8.219 116.974 108.800 -0.075 0.000 3.397 123 G HA2 -0.030 3.878 3.960 -0.086 0.000 0.248 123 G HA3 -0.030 3.893 3.960 -0.062 0.000 0.248 123 G C -0.851 173.991 174.900 -0.097 0.000 1.284 123 G CA 0.348 45.401 45.100 -0.079 0.000 1.570 123 G HN 0.670 8.926 8.290 -0.058 0.000 0.587 124 G N -0.051 108.667 108.800 -0.136 0.000 2.920 124 G HA2 -0.063 3.800 3.960 -0.162 0.000 0.215 124 G HA3 -0.063 3.819 3.960 -0.130 0.000 0.215 124 G C 0.445 175.151 174.900 -0.322 0.000 1.523 124 G CA 0.998 45.993 45.100 -0.175 0.000 0.667 124 G HN 0.066 8.138 8.290 -0.146 0.130 1.029 125 L N 3.908 124.945 121.223 -0.310 0.000 2.465 125 L HA 0.074 4.016 4.340 -0.664 0.000 0.224 125 L C 1.843 178.441 176.870 -0.453 0.000 1.145 125 L CA 0.102 54.668 54.840 -0.457 0.000 0.834 125 L CB -0.281 41.573 42.059 -0.342 0.000 0.944 125 L HN -0.018 8.086 8.230 -0.209 0.000 0.451 126 G N -1.170 107.446 108.800 -0.308 0.000 2.535 126 G HA2 -0.344 3.498 3.960 -0.197 0.000 0.218 126 G HA3 -0.344 3.511 3.960 -0.175 0.000 0.218 126 G C 0.908 175.642 174.900 -0.276 0.000 1.122 126 G CA 1.464 46.423 45.100 -0.235 0.000 0.769 126 G HN -0.309 7.789 8.290 -0.254 0.039 0.549 127 G N 0.634 109.168 108.800 -0.444 0.000 2.475 127 G HA2 -0.229 3.578 3.960 -0.255 0.000 0.220 127 G HA3 -0.229 3.340 3.960 -0.734 -0.050 0.220 127 G C -0.756 173.924 174.900 -0.367 0.000 1.125 127 G CA 1.189 45.993 45.100 -0.493 0.000 0.755 127 G HN -0.055 7.746 8.290 -0.519 0.177 0.565 128 Y N -2.550 117.708 120.300 -0.070 0.000 2.549 128 Y HA 0.474 5.010 4.550 -0.022 0.000 0.339 128 Y C -1.372 174.488 175.900 -0.067 0.000 1.053 128 Y CA -2.581 55.495 58.100 -0.039 0.000 1.105 128 Y CB 2.273 40.753 38.460 0.033 0.000 1.258 128 Y HN -0.349 7.384 8.280 -0.673 0.143 0.478 129 M N -1.354 118.302 119.600 0.094 0.000 2.598 129 M HA 0.223 4.726 4.480 0.039 0.000 0.317 129 M C -0.820 175.640 176.300 0.266 0.000 1.201 129 M CA -1.120 54.210 55.300 0.050 0.000 0.971 129 M CB 3.015 35.545 32.600 -0.115 0.000 1.657 129 M HN 0.690 9.035 8.290 0.092 0.000 0.470 130 L N 0.597 121.990 121.223 0.284 0.000 2.326 130 L HA 0.378 5.004 4.340 0.477 0.000 0.278 130 L C 0.003 177.134 176.870 0.436 0.000 1.092 130 L CA -0.839 54.221 54.840 0.367 0.000 0.810 130 L CB 1.429 43.628 42.059 0.233 0.000 1.153 130 L HN 0.093 8.433 8.230 0.184 0.000 0.439 131 G N 4.018 113.026 108.800 0.345 0.000 2.583 131 G HA2 0.052 4.043 3.960 0.052 0.000 0.275 131 G HA3 0.052 3.985 3.960 -0.044 0.000 0.275 131 G C 0.105 175.055 174.900 0.083 0.000 1.342 131 G CA -0.432 44.735 45.100 0.113 0.000 1.030 131 G HN -0.313 8.168 8.290 0.318 0.000 0.520 132 S N 0.991 116.680 115.700 -0.018 0.000 2.402 132 S HA -0.296 4.198 4.470 0.039 0.000 0.233 132 S C -0.083 174.532 174.600 0.024 0.000 1.030 132 S CA 2.285 60.490 58.200 0.008 0.000 1.003 132 S CB -0.376 62.804 63.200 -0.034 0.000 0.813 132 S HN 0.249 8.481 8.310 -0.131 0.000 0.477 133 A N -1.451 121.380 122.820 0.019 0.000 2.435 133 A HA -0.267 4.068 4.320 0.024 0.000 0.686 133 A C -1.651 175.935 177.584 0.004 0.000 0.138 133 A CA 0.720 52.771 52.037 0.023 0.000 0.024 133 A CB -0.147 18.878 19.000 0.041 0.000 3.974 133 A HN -0.363 7.757 8.150 0.003 0.031 0.548 134 M N 1.459 121.059 119.600 0.001 0.000 2.371 134 M HA 0.196 4.665 4.480 -0.018 0.000 0.287 134 M C -1.395 174.898 176.300 -0.012 0.000 1.149 134 M CA -1.250 54.041 55.300 -0.015 0.000 0.929 134 M CB 4.127 36.708 32.600 -0.031 0.000 1.683 134 M HN 0.103 8.399 8.290 0.011 0.000 0.470 135 S N 1.115 116.802 115.700 -0.022 0.000 2.549 135 S HA -0.036 4.429 4.470 -0.008 0.000 0.286 135 S C 0.384 174.951 174.600 -0.056 0.000 1.314 135 S CA 0.027 58.211 58.200 -0.027 0.000 1.062 135 S CB 0.356 63.537 63.200 -0.031 0.000 0.865 135 S HN 0.194 8.487 8.310 -0.028 0.000 0.498 136 R N 1.980 122.447 120.500 -0.054 0.000 2.339 136 R HA -0.273 4.018 4.340 -0.082 0.000 0.240 136 R C -0.996 175.182 176.300 -0.203 0.000 0.843 136 R CA -0.180 55.848 56.100 -0.120 0.000 0.685 136 R CB -1.522 28.691 30.300 -0.145 0.000 1.778 136 R HN 0.588 8.847 8.270 -0.019 0.000 0.540 137 P HA -0.134 4.199 4.420 -0.145 0.000 0.236 137 P C -0.635 176.493 177.300 -0.286 0.000 1.172 137 P CA -0.063 62.938 63.100 -0.165 0.000 0.759 137 P CB 0.318 31.984 31.700 -0.057 0.000 0.843 138 L N -1.805 119.116 121.223 -0.503 0.000 3.021 138 L HA -0.351 3.429 4.340 -0.932 0.000 0.301 138 L C -0.572 175.948 176.870 -0.584 0.000 1.011 138 L CA 0.416 54.843 54.840 -0.688 0.000 0.978 138 L CB -0.805 40.861 42.059 -0.656 0.000 1.479 138 L HN -0.273 7.512 8.230 -0.522 0.132 0.457 139 I N 2.197 122.416 120.570 -0.584 0.000 2.353 139 I HA 0.042 3.944 4.170 -0.447 0.000 0.293 139 I C -0.562 174.972 176.117 -0.972 0.000 0.992 139 I CA -0.765 60.185 61.300 -0.583 0.000 1.268 139 I CB 0.862 38.695 38.000 -0.279 0.000 1.387 139 I HN -0.369 7.531 8.210 -0.516 0.000 0.478 140 H N 7.752 126.490 119.070 -0.553 0.000 3.224 140 H HA -0.049 4.204 4.556 -0.505 0.000 0.265 140 H C 0.541 175.653 175.328 -0.360 0.000 1.461 140 H CA -0.310 55.471 56.048 -0.444 0.000 1.509 140 H CB -1.337 28.291 29.762 -0.223 0.000 1.686 140 H HN 0.456 8.556 8.280 -0.300 0.000 0.514 141 F N 3.202 123.222 119.950 0.117 0.000 2.333 141 F HA -0.152 4.401 4.527 0.044 0.000 0.300 141 F C 1.101 176.930 175.800 0.049 0.000 1.083 141 F CA -0.005 58.032 58.000 0.062 0.000 1.395 141 F CB -0.111 38.916 39.000 0.045 0.000 1.056 141 F HN -0.275 7.412 8.300 -1.021 0.000 0.529 142 G N -3.336 105.549 108.800 0.140 0.000 2.165 142 G HA2 -0.449 3.505 3.960 -0.009 0.000 0.226 142 G HA3 -0.449 3.542 3.960 0.052 0.000 0.226 142 G C -0.915 174.040 174.900 0.091 0.000 1.035 142 G CA -0.028 45.111 45.100 0.064 0.000 0.744 142 G HN 0.258 8.571 8.290 0.105 0.040 0.501 143 N N -0.867 117.920 118.700 0.146 0.000 2.815 143 N HA 0.209 5.012 4.740 0.104 0.000 0.315 143 N C -1.304 174.287 175.510 0.136 0.000 1.320 143 N CA -1.036 52.100 53.050 0.143 0.000 0.846 143 N CB 1.999 40.601 38.487 0.192 0.000 1.344 143 N HN -0.398 8.096 8.380 0.190 0.000 0.593 144 D N -0.608 119.879 120.400 0.145 0.000 2.379 144 D HA -0.064 4.643 4.640 0.113 0.000 0.218 144 D C 1.200 177.611 176.300 0.186 0.000 1.006 144 D CA 1.110 55.194 54.000 0.140 0.000 0.893 144 D CB 0.924 41.794 40.800 0.115 0.000 1.019 144 D HN 0.259 8.725 8.370 0.159 0.000 0.503 145 Y N 0.652 121.016 120.300 0.107 0.000 2.231 145 Y HA -0.098 4.531 4.550 0.133 0.000 0.294 145 Y C 1.490 177.492 175.900 0.170 0.000 1.120 145 Y CA 3.255 61.430 58.100 0.125 0.000 1.141 145 Y CB 0.441 38.953 38.460 0.087 0.000 1.022 145 Y HN -0.436 8.035 8.280 0.318 0.000 0.523 146 E N -2.061 118.305 120.200 0.278 0.000 2.333 146 E HA -0.348 4.055 4.350 0.089 0.000 0.198 146 E C 1.682 178.510 176.600 0.379 0.000 1.007 146 E CA 2.661 59.192 56.400 0.217 0.000 0.845 146 E CB -0.730 29.069 29.700 0.164 0.000 0.766 146 E HN 0.417 8.974 8.360 0.329 0.000 0.507 147 D N -3.647 116.932 120.400 0.299 0.000 2.277 147 D HA -0.045 4.797 4.640 0.337 0.000 0.209 147 D C 1.304 177.705 176.300 0.169 0.000 0.970 147 D CA 2.265 56.416 54.000 0.251 0.000 0.874 147 D CB 0.185 41.089 40.800 0.172 0.000 0.982 147 D HN 0.169 8.573 8.370 0.232 0.106 0.504 148 R N 0.200 120.756 120.500 0.094 0.000 2.080 148 R HA -0.159 4.201 4.340 0.032 0.000 0.222 148 R C 1.862 178.171 176.300 0.014 0.000 1.107 148 R CA 1.782 57.894 56.100 0.021 0.000 0.980 148 R CB -0.277 29.998 30.300 -0.041 0.000 0.879 148 R HN -0.738 7.467 8.270 0.074 0.110 0.439 149 Y N -0.051 120.138 120.300 -0.185 0.000 2.256 149 Y HA -0.430 3.979 4.550 -0.235 0.000 0.288 149 Y C 1.467 177.381 175.900 0.024 0.000 1.155 149 Y CA 3.886 61.869 58.100 -0.196 0.000 1.203 149 Y CB -0.043 38.220 38.460 -0.329 0.000 0.980 149 Y HN 0.299 8.557 8.280 -0.038 0.000 0.530 150 Y N -1.821 118.595 120.300 0.193 0.000 2.097 150 Y HA -0.491 4.289 4.550 0.383 0.000 0.282 150 Y C 1.554 177.506 175.900 0.087 0.000 1.152 150 Y CA 3.292 61.502 58.100 0.183 0.000 1.136 150 Y CB -0.159 38.344 38.460 0.072 0.000 0.975 150 Y HN -0.298 8.208 8.280 0.386 0.005 0.498 151 R N -3.932 116.689 120.500 0.201 0.000 2.103 151 R HA -0.372 3.983 4.340 0.025 0.000 0.242 151 R C 3.242 179.491 176.300 -0.085 0.000 1.142 151 R CA 2.093 58.212 56.100 0.032 0.000 0.960 151 R CB -1.186 29.107 30.300 -0.010 0.000 0.858 151 R HN -0.286 7.976 8.270 0.176 0.114 0.439 152 E N -0.425 119.704 120.200 -0.118 0.000 2.000 152 E HA -0.274 3.967 4.350 -0.182 0.000 0.199 152 E C 1.540 177.901 176.600 -0.398 0.000 1.011 152 E CA 2.764 59.034 56.400 -0.217 0.000 0.836 152 E CB -0.239 29.302 29.700 -0.265 0.000 0.778 152 E HN -0.685 7.616 8.360 -0.081 0.010 0.462 153 N N -1.604 116.924 118.700 -0.288 0.000 2.313 153 N HA 0.052 4.594 4.740 -0.329 0.000 0.207 153 N C 1.903 177.167 175.510 -0.409 0.000 1.141 153 N CA -0.120 52.692 53.050 -0.397 0.000 0.830 153 N CB -0.308 37.887 38.487 -0.486 0.000 1.008 153 N HN -0.663 7.634 8.380 -0.138 0.000 0.481 154 M N 3.236 122.683 119.600 -0.254 0.000 2.082 154 M HA -0.319 4.574 4.480 0.687 0.000 0.258 154 M C 0.659 177.020 176.300 0.103 0.000 1.069 154 M CA 2.904 58.288 55.300 0.141 0.000 1.102 154 M CB -0.462 32.132 32.600 -0.009 0.000 1.336 154 M HN -0.560 7.411 8.290 -0.369 0.097 0.404 155 Y N -5.512 114.868 120.300 0.133 0.000 2.632 155 Y HA -0.010 4.607 4.550 0.112 0.000 0.301 155 Y C 0.806 176.753 175.900 0.078 0.000 1.172 155 Y CA -0.548 57.609 58.100 0.095 0.000 1.328 155 Y CB -1.450 37.046 38.460 0.059 0.000 1.016 155 Y HN -0.186 7.445 8.280 -1.056 0.015 0.529 156 R N -3.459 117.251 120.500 0.349 0.000 2.316 156 R HA -0.011 4.486 4.340 0.263 0.000 0.201 156 R C -0.220 176.223 176.300 0.238 0.000 0.888 156 R CA 0.360 56.616 56.100 0.261 0.000 1.041 156 R CB 1.925 32.375 30.300 0.250 0.000 1.115 156 R HN -0.156 7.981 8.270 0.148 0.221 0.559 157 Y N 0.835 121.316 120.300 0.301 0.000 2.397 157 Y HA -0.021 4.725 4.550 0.326 0.000 0.335 157 Y C -1.418 174.556 175.900 0.124 0.000 1.213 157 Y CA -1.468 56.756 58.100 0.207 0.000 1.391 157 Y CB -0.706 37.785 38.460 0.051 0.000 1.293 157 Y HN -0.594 7.608 8.280 0.033 0.098 0.557 158 P HA 0.071 4.510 4.420 0.032 0.000 0.271 158 P C -0.822 176.539 177.300 0.102 0.000 1.226 158 P CA -0.364 62.755 63.100 0.032 0.000 0.765 158 P CB 0.543 32.152 31.700 -0.153 0.000 0.835 159 N N 1.529 120.288 118.700 0.098 0.000 2.398 159 N HA -0.225 4.579 4.740 0.107 0.000 0.188 159 N C -0.864 174.666 175.510 0.033 0.000 1.122 159 N CA 0.642 53.742 53.050 0.083 0.000 0.866 159 N CB 0.234 38.768 38.487 0.080 0.000 0.970 159 N HN 0.340 8.772 8.380 0.086 0.000 0.462 160 Q N -3.231 116.571 119.800 0.003 0.000 2.892 160 Q HA 0.188 4.516 4.340 -0.020 0.000 0.307 160 Q C -1.500 174.417 176.000 -0.140 0.000 1.039 160 Q CA -0.924 54.865 55.803 -0.023 0.000 0.792 160 Q CB 3.849 32.618 28.738 0.051 0.000 1.504 160 Q HN -0.597 7.614 8.270 -0.003 0.057 0.487 161 V N -6.397 113.430 119.914 -0.145 0.000 3.182 161 V HA 0.541 4.318 4.120 -0.573 0.000 0.308 161 V C -2.170 173.908 176.094 -0.028 0.000 1.240 161 V CA -3.025 59.110 62.300 -0.275 0.000 1.063 161 V CB 3.221 34.948 31.823 -0.159 0.000 1.076 161 V HN -0.063 8.111 8.190 -0.026 0.000 0.446 162 Y N -1.020 119.362 120.300 0.138 0.000 2.376 162 Y HA 0.976 5.923 4.550 0.324 -0.203 0.340 162 Y C -0.737 175.295 175.900 0.220 0.000 0.965 162 Y CA -2.518 55.725 58.100 0.238 0.000 1.078 162 Y CB 1.695 40.314 38.460 0.264 0.000 1.193 162 Y HN -0.328 7.891 8.280 -0.101 0.000 0.452 163 Y N -2.179 118.243 120.300 0.204 0.000 2.840 163 Y HA 0.314 4.816 4.550 -0.079 0.000 0.324 163 Y C -2.521 173.502 175.900 0.205 0.000 1.378 163 Y CA -1.506 56.637 58.100 0.072 0.000 1.077 163 Y CB 1.599 40.072 38.460 0.021 0.000 1.361 163 Y HN 0.815 9.434 8.280 0.565 0.000 0.459 164 R N -1.554 118.837 120.500 -0.182 0.000 2.837 164 R HA 0.481 4.543 4.340 -0.463 0.000 0.271 164 R C -1.905 174.341 176.300 -0.089 0.000 0.993 164 R CA -3.005 52.965 56.100 -0.217 0.000 0.931 164 R CB 1.553 31.933 30.300 0.133 0.000 1.206 164 R HN 0.340 8.668 8.270 0.096 0.000 0.474 165 P HA 0.170 4.790 4.420 0.333 0.000 0.226 165 P C -0.422 177.021 177.300 0.238 0.000 1.783 165 P CA -0.342 62.863 63.100 0.175 0.000 0.980 165 P CB -1.367 30.401 31.700 0.114 0.000 1.967 166 V N -0.634 119.488 119.914 0.346 0.000 3.883 166 V HA -0.589 3.965 4.120 0.470 -0.151 0.217 166 V C -0.955 175.291 176.094 0.252 0.000 0.472 166 V CA 1.156 63.655 62.300 0.333 0.000 0.955 166 V CB -0.497 31.480 31.823 0.256 0.000 1.038 166 V HN -0.111 8.290 8.190 0.451 0.059 1.215 167 D N -1.017 119.522 120.400 0.232 0.000 2.473 167 D HA 0.072 4.799 4.640 0.145 0.000 0.242 167 D C 0.411 176.794 176.300 0.138 0.000 1.106 167 D CA 0.382 54.476 54.000 0.158 0.000 0.854 167 D CB 0.243 41.115 40.800 0.119 0.000 1.192 167 D HN -0.048 8.392 8.370 0.240 0.073 0.503 168 R N -3.587 117.009 120.500 0.159 0.000 2.476 168 R HA 0.196 4.587 4.340 0.084 0.000 0.276 168 R C -1.506 174.884 176.300 0.150 0.000 0.941 168 R CA -0.050 56.111 56.100 0.103 0.000 1.088 168 R CB 0.213 30.528 30.300 0.025 0.000 1.216 168 R HN -0.247 8.146 8.270 0.205 0.000 0.533 169 Y N 0.268 120.674 120.300 0.176 0.000 2.327 169 Y HA 0.333 4.998 4.550 0.192 0.000 0.325 169 Y C -2.021 174.128 175.900 0.416 0.000 0.999 169 Y CA -0.852 57.406 58.100 0.263 0.000 1.195 169 Y CB 2.185 40.754 38.460 0.182 0.000 1.132 169 Y HN -0.639 7.814 8.280 0.388 0.059 0.455 170 S N 2.539 118.542 115.700 0.505 0.000 2.596 170 S HA 0.184 4.665 4.470 0.017 0.000 0.270 170 S C -1.584 173.091 174.600 0.125 0.000 1.155 170 S CA -0.311 58.005 58.200 0.193 0.000 0.827 170 S CB 1.905 65.190 63.200 0.142 0.000 1.130 170 S HN -0.046 8.563 8.310 0.499 0.000 0.467 171 N N -0.099 118.558 118.700 -0.073 0.000 6.512 171 N HA -0.179 4.484 4.740 -0.128 0.000 0.413 171 N C -1.778 173.519 175.510 -0.354 0.000 1.124 171 N CA 0.360 53.338 53.050 -0.119 0.000 1.789 171 N CB -0.201 38.292 38.487 0.011 0.000 0.749 171 N HN 0.091 8.364 8.380 -0.179 0.000 0.431 172 Q N -1.700 117.918 119.800 -0.304 0.000 2.644 172 Q HA 0.027 3.929 4.340 -0.730 0.000 0.220 172 Q C 1.042 176.948 176.000 -0.156 0.000 0.866 172 Q CA 1.659 57.209 55.803 -0.421 0.000 0.915 172 Q CB 1.145 29.626 28.738 -0.428 0.000 1.191 172 Q HN 0.408 8.559 8.270 -0.199 0.000 0.641 173 N N 0.569 119.214 118.700 -0.092 0.000 2.022 173 N HA -0.262 4.453 4.740 -0.041 0.000 0.194 173 N C 1.478 176.997 175.510 0.015 0.000 1.057 173 N CA 3.385 56.412 53.050 -0.039 0.000 0.849 173 N CB -0.458 38.002 38.487 -0.045 0.000 1.044 173 N HN 0.310 8.625 8.380 -0.109 0.000 0.424 174 N N -2.044 116.668 118.700 0.020 0.000 2.396 174 N HA -0.193 4.568 4.740 0.035 0.000 0.180 174 N C 1.905 177.488 175.510 0.121 0.000 1.028 174 N CA 2.311 55.392 53.050 0.051 0.000 0.893 174 N CB -0.705 37.796 38.487 0.023 0.000 0.967 174 N HN 0.319 8.698 8.380 -0.001 0.000 0.440 175 F N 1.143 121.040 119.950 -0.089 0.000 2.113 175 F HA -0.296 4.148 4.527 -0.138 0.000 0.297 175 F C 1.131 176.780 175.800 -0.251 0.000 1.103 175 F CA 3.308 61.198 58.000 -0.183 0.000 1.248 175 F CB 0.178 39.037 39.000 -0.234 0.000 0.999 175 F HN -0.382 7.882 8.300 0.169 0.138 0.475 176 V N 1.096 121.083 119.914 0.122 0.000 2.358 176 V HA -0.600 3.428 4.120 -0.153 0.000 0.246 176 V C 1.817 177.876 176.094 -0.059 0.000 1.047 176 V CA 4.332 66.618 62.300 -0.024 0.000 1.035 176 V CB -0.187 31.643 31.823 0.012 0.000 0.658 176 V HN 0.445 8.639 8.190 0.186 0.108 0.452 177 H N 0.247 119.270 119.070 -0.079 0.000 2.387 177 H HA -0.389 4.130 4.556 -0.061 0.000 0.299 177 H C 2.180 177.456 175.328 -0.087 0.000 1.099 177 H CA 4.446 60.454 56.048 -0.065 0.000 1.315 177 H CB 0.091 29.834 29.762 -0.031 0.000 1.380 177 H HN -0.241 8.128 8.280 0.149 0.000 0.513 178 D N -0.796 119.603 120.400 -0.002 0.000 2.216 178 D HA -0.039 4.608 4.640 0.011 0.000 0.208 178 D C 2.060 178.231 176.300 -0.215 0.000 0.960 178 D CA 3.419 57.394 54.000 -0.042 0.000 0.861 178 D CB 0.461 41.325 40.800 0.106 0.000 0.985 178 D HN -0.173 8.110 8.370 0.010 0.093 0.493 179 c N -0.451 117.858 118.600 -0.485 0.000 2.440 179 c HA -0.113 4.165 4.570 -0.486 0.000 0.278 179 c C 2.087 176.011 174.090 -0.276 0.000 1.295 179 c CA 2.646 58.669 56.329 -0.510 0.000 1.738 179 c CB -1.668 40.405 42.510 -0.727 0.000 1.987 179 c HN 0.350 8.129 8.230 -0.576 0.105 0.492 180 V N 2.821 122.597 119.914 -0.231 0.000 2.237 180 V HA -0.561 3.466 4.120 -0.156 0.000 0.245 180 V C 1.738 177.740 176.094 -0.153 0.000 1.046 180 V CA 4.850 67.045 62.300 -0.175 0.000 1.007 180 V CB -0.510 31.210 31.823 -0.172 0.000 0.638 180 V HN 0.503 8.544 8.190 -0.248 0.000 0.445 181 N N -0.794 117.803 118.700 -0.172 0.000 2.007 181 N HA -0.411 4.257 4.740 -0.120 0.000 0.197 181 N C 1.829 177.308 175.510 -0.052 0.000 1.050 181 N CA 3.670 56.649 53.050 -0.119 0.000 0.856 181 N CB -0.026 38.398 38.487 -0.105 0.000 1.050 181 N HN -0.548 7.705 8.380 -0.211 0.000 0.423 182 I N -1.179 119.355 120.570 -0.060 0.000 2.361 182 I HA -0.386 3.817 4.170 0.054 0.000 0.251 182 I C 1.756 177.921 176.117 0.080 0.000 1.133 182 I CA 2.716 64.007 61.300 -0.016 0.000 1.413 182 I CB -0.121 37.778 38.000 -0.169 0.000 1.073 182 I HN 0.365 8.410 8.210 -0.095 0.108 0.424 183 T N 1.624 116.189 114.554 0.017 0.000 2.614 183 T HA -0.426 4.113 4.350 0.314 0.000 0.263 183 T C 1.424 176.152 174.700 0.047 0.000 1.055 183 T CA 4.778 66.899 62.100 0.035 0.000 1.162 183 T CB -0.111 68.651 68.868 -0.177 0.000 0.863 183 T HN -0.213 7.964 8.240 -0.081 0.015 0.414 184 V N 0.338 120.255 119.914 0.006 0.000 2.453 184 V HA -0.383 3.782 4.120 0.074 0.000 0.247 184 V C 1.409 177.577 176.094 0.123 0.000 1.048 184 V CA 3.487 65.821 62.300 0.056 0.000 1.049 184 V CB 0.274 32.103 31.823 0.009 0.000 0.672 184 V HN -0.037 8.130 8.190 -0.038 0.000 0.457 185 K N 0.857 121.313 120.400 0.094 0.000 2.059 185 K HA -0.302 4.069 4.320 0.084 0.000 0.212 185 K C 2.276 178.971 176.600 0.158 0.000 1.050 185 K CA 3.397 59.748 56.287 0.105 0.000 0.927 185 K CB -0.388 32.163 32.500 0.085 0.000 0.714 185 K HN 0.454 8.634 8.250 0.053 0.102 0.447 186 Q N -5.007 114.932 119.800 0.232 0.000 2.541 186 Q HA -0.211 4.257 4.340 0.212 0.000 0.215 186 Q C 0.802 177.000 176.000 0.331 0.000 0.977 186 Q CA 1.860 57.836 55.803 0.289 0.000 0.934 186 Q CB -0.227 28.762 28.738 0.419 0.000 0.988 186 Q HN -0.551 7.866 8.270 0.245 0.000 0.521 187 H N -1.304 117.860 119.070 0.157 0.000 2.657 187 H HA 0.134 4.752 4.556 0.104 0.000 0.262 187 H C 1.395 176.774 175.328 0.086 0.000 0.965 187 H CA 1.788 57.910 56.048 0.123 0.000 1.184 187 H CB 2.829 32.684 29.762 0.155 0.000 1.443 187 H HN 0.127 8.370 8.280 0.295 0.214 0.462 188 T N 0.820 115.442 114.554 0.114 0.000 2.904 188 T HA -0.122 4.237 4.350 0.015 0.000 0.267 188 T C 1.981 176.685 174.700 0.006 0.000 1.059 188 T CA 3.788 65.917 62.100 0.049 0.000 1.137 188 T CB -0.011 68.909 68.868 0.087 0.000 0.879 188 T HN 0.432 8.669 8.240 0.181 0.111 0.467 189 V N 3.094 123.026 119.914 0.030 0.000 2.407 189 V HA -0.221 3.905 4.120 0.009 0.000 0.248 189 V C 2.267 178.351 176.094 -0.016 0.000 1.055 189 V CA 4.002 66.312 62.300 0.016 0.000 1.049 189 V CB -0.565 31.283 31.823 0.042 0.000 0.662 189 V HN 0.327 8.449 8.190 0.066 0.107 0.455 190 T N -1.235 113.300 114.554 -0.031 0.000 2.915 190 T HA -0.161 4.161 4.350 -0.047 0.000 0.269 190 T C 1.309 175.902 174.700 -0.178 0.000 1.071 190 T CA 4.141 66.193 62.100 -0.080 0.000 1.132 190 T CB -0.191 68.656 68.868 -0.034 0.000 0.878 190 T HN -0.124 8.011 8.240 0.004 0.107 0.479 191 T N -0.386 114.030 114.554 -0.231 0.000 2.894 191 T HA -0.062 4.098 4.350 -0.315 0.000 0.258 191 T C 2.115 176.741 174.700 -0.123 0.000 1.043 191 T CA 3.621 65.568 62.100 -0.255 0.000 1.141 191 T CB 0.014 68.689 68.868 -0.322 0.000 0.873 191 T HN -0.415 7.568 8.240 -0.196 0.139 0.449 192 T N 0.538 115.051 114.554 -0.069 0.000 3.025 192 T HA -0.211 4.119 4.350 -0.032 0.000 0.270 192 T C 1.564 176.242 174.700 -0.038 0.000 1.126 192 T CA 3.444 65.521 62.100 -0.037 0.000 1.105 192 T CB -0.803 68.057 68.868 -0.014 0.000 0.884 192 T HN -0.034 8.170 8.240 -0.060 0.000 0.522 193 T N 3.479 118.003 114.554 -0.050 0.000 2.665 193 T HA -0.272 4.060 4.350 -0.029 0.000 0.268 193 T C 1.020 175.695 174.700 -0.042 0.000 1.035 193 T CA 2.979 65.053 62.100 -0.043 0.000 1.151 193 T CB -0.083 68.754 68.868 -0.052 0.000 0.862 193 T HN -0.430 7.625 8.240 -0.065 0.146 0.438 194 K N -2.281 118.086 120.400 -0.055 0.000 2.354 194 K HA 0.101 4.399 4.320 -0.036 0.000 0.194 194 K C 0.115 176.694 176.600 -0.036 0.000 1.038 194 K CA -0.058 56.201 56.287 -0.046 0.000 1.052 194 K CB 1.687 34.152 32.500 -0.058 0.000 0.861 194 K HN -0.575 7.630 8.250 -0.075 0.000 0.535 195 G N -0.241 108.537 108.800 -0.036 0.000 2.245 195 G HA2 -0.287 3.665 3.960 -0.014 0.000 0.130 195 G HA3 -0.287 3.665 3.960 -0.014 0.000 0.130 195 G C -1.350 173.540 174.900 -0.017 0.000 1.040 195 G CA -0.486 44.602 45.100 -0.020 0.000 0.713 195 G HN -0.529 7.647 8.290 -0.047 0.087 0.488 196 E N -1.583 118.595 120.200 -0.036 0.000 1.626 196 E HA -0.510 3.792 4.350 -0.094 -0.009 0.273 196 E C -0.695 175.924 176.600 0.032 0.000 1.490 196 E CA 0.618 57.003 56.400 -0.024 0.000 0.961 196 E CB -1.173 28.535 29.700 0.013 0.000 0.824 196 E HN 0.000 8.226 8.360 -0.055 0.101 0.316 197 N N 1.450 120.161 118.700 0.018 0.000 2.289 197 N HA -0.265 4.530 4.740 0.092 0.000 0.184 197 N C 0.337 176.014 175.510 0.277 0.000 1.016 197 N CA 1.754 54.870 53.050 0.111 0.000 0.872 197 N CB 0.290 38.825 38.487 0.080 0.000 0.973 197 N HN 0.290 8.628 8.380 -0.069 0.000 0.433 198 F N 0.616 120.571 119.950 0.008 0.000 2.506 198 F HA -0.027 4.548 4.527 0.079 0.000 0.353 198 F C 0.379 176.196 175.800 0.028 0.000 1.194 198 F CA -1.521 56.499 58.000 0.033 0.000 1.048 198 F CB -1.949 37.055 39.000 0.005 0.000 1.160 198 F HN -0.303 8.114 8.300 0.250 0.033 0.598 199 T N 5.319 119.970 114.554 0.163 0.000 2.734 199 T HA -0.082 4.314 4.350 0.076 0.000 0.314 199 T C 1.079 175.775 174.700 -0.006 0.000 1.057 199 T CA -0.221 61.920 62.100 0.070 0.000 1.047 199 T CB 0.717 69.624 68.868 0.063 0.000 0.991 199 T HN -0.354 8.006 8.240 0.201 0.000 0.540 200 E N 1.265 121.448 120.200 -0.029 0.000 2.070 200 E HA -0.355 3.968 4.350 -0.044 0.000 0.197 200 E C 2.109 178.629 176.600 -0.133 0.000 1.004 200 E CA 4.457 60.820 56.400 -0.063 0.000 0.805 200 E CB -0.432 29.235 29.700 -0.054 0.000 0.744 200 E HN 0.635 8.989 8.360 -0.010 0.000 0.451 201 T N -2.206 112.236 114.554 -0.186 0.000 3.035 201 T HA -0.278 3.920 4.350 -0.253 0.000 0.268 201 T C 0.728 175.166 174.700 -0.436 0.000 1.109 201 T CA 4.507 66.429 62.100 -0.296 0.000 1.119 201 T CB -0.804 67.888 68.868 -0.293 0.000 0.900 201 T HN 0.087 8.238 8.240 -0.148 0.000 0.503 202 D N 2.332 122.502 120.400 -0.384 0.000 2.137 202 D HA -0.148 4.247 4.640 -0.409 0.000 0.202 202 D C 1.411 177.532 176.300 -0.299 0.000 0.970 202 D CA 2.783 56.572 54.000 -0.352 0.000 0.837 202 D CB 0.320 40.978 40.800 -0.237 0.000 0.981 202 D HN -0.452 7.574 8.370 -0.250 0.194 0.475 203 I N 0.011 120.471 120.570 -0.183 0.000 2.202 203 I HA -0.546 3.587 4.170 -0.061 0.000 0.242 203 I C 1.496 177.505 176.117 -0.180 0.000 1.091 203 I CA 3.921 65.156 61.300 -0.108 0.000 1.368 203 I CB -0.108 37.877 38.000 -0.026 0.000 1.058 203 I HN -0.008 8.043 8.210 -0.140 0.074 0.410 204 K N -0.483 119.785 120.400 -0.220 0.000 2.280 204 K HA -0.206 4.160 4.320 -0.183 -0.156 0.202 204 K C 2.282 178.663 176.600 -0.365 0.000 1.047 204 K CA 2.777 58.919 56.287 -0.242 0.000 0.942 204 K CB -0.538 31.830 32.500 -0.220 0.000 0.739 204 K HN 0.130 8.258 8.250 -0.203 0.000 0.457 205 I N 0.796 121.066 120.570 -0.499 0.000 2.113 205 I HA -0.486 3.047 4.170 -1.062 0.000 0.238 205 I C 1.746 177.599 176.117 -0.441 0.000 1.070 205 I CA 3.557 64.428 61.300 -0.715 0.000 1.332 205 I CB 0.024 37.540 38.000 -0.805 0.000 1.044 205 I HN -0.851 7.052 8.210 -0.452 0.036 0.402 206 M N -1.832 117.552 119.600 -0.359 0.000 2.159 206 M HA -0.368 3.998 4.480 -0.190 0.000 0.263 206 M C 2.195 178.423 176.300 -0.121 0.000 1.063 206 M CA 0.582 55.762 55.300 -0.199 0.000 1.110 206 M CB -1.884 30.659 32.600 -0.095 0.000 1.374 206 M HN -0.702 7.354 8.290 -0.389 0.000 0.411 207 E N -0.579 119.545 120.200 -0.128 0.000 2.136 207 E HA -0.517 3.779 4.350 -0.090 0.000 0.202 207 E C 2.250 178.799 176.600 -0.085 0.000 1.019 207 E CA 3.522 59.859 56.400 -0.105 0.000 0.819 207 E CB -0.144 29.485 29.700 -0.119 0.000 0.739 207 E HN 0.375 8.645 8.360 -0.150 0.000 0.458 208 R N -1.982 118.468 120.500 -0.083 0.000 2.066 208 R HA -0.180 4.152 4.340 -0.014 0.000 0.224 208 R C 2.283 178.603 176.300 0.033 0.000 1.122 208 R CA 3.042 59.137 56.100 -0.008 0.000 0.974 208 R CB 0.042 30.365 30.300 0.039 0.000 0.871 208 R HN -0.637 7.418 8.270 -0.138 0.132 0.435 209 V N 1.016 120.963 119.914 0.056 0.000 2.332 209 V HA -0.477 3.702 4.120 0.099 0.000 0.248 209 V C 1.722 177.817 176.094 0.001 0.000 1.055 209 V CA 4.900 67.242 62.300 0.070 0.000 1.038 209 V CB -0.386 31.497 31.823 0.101 0.000 0.651 209 V HN -0.269 7.932 8.190 0.019 0.000 0.450 210 V N -0.639 119.253 119.914 -0.037 0.000 2.287 210 V HA -0.542 3.529 4.120 -0.082 0.000 0.248 210 V C 1.922 177.978 176.094 -0.064 0.000 1.053 210 V CA 4.641 66.899 62.300 -0.071 0.000 1.027 210 V CB -1.018 30.751 31.823 -0.091 0.000 0.646 210 V HN 0.603 8.657 8.190 -0.044 0.110 0.447 211 E N -0.375 119.795 120.200 -0.049 0.000 2.051 211 E HA -0.431 3.885 4.350 -0.056 0.000 0.192 211 E C 2.444 179.037 176.600 -0.012 0.000 0.991 211 E CA 3.299 59.676 56.400 -0.038 0.000 0.799 211 E CB -0.121 29.562 29.700 -0.030 0.000 0.748 211 E HN -0.702 7.556 8.360 -0.046 0.075 0.449 212 Q N -1.200 118.602 119.800 0.003 0.000 2.061 212 Q HA -0.299 4.053 4.340 0.021 0.000 0.204 212 Q C 2.881 178.880 176.000 -0.002 0.000 0.984 212 Q CA 2.524 58.334 55.803 0.011 0.000 0.846 212 Q CB -0.423 28.326 28.738 0.019 0.000 0.902 212 Q HN 0.127 8.403 8.270 0.009 0.000 0.421 213 M N -0.751 118.837 119.600 -0.021 0.000 2.394 213 M HA -0.271 4.186 4.480 -0.038 0.000 0.264 213 M C 2.624 178.890 176.300 -0.056 0.000 1.073 213 M CA 4.105 59.380 55.300 -0.042 0.000 1.111 213 M CB -0.231 32.338 32.600 -0.052 0.000 1.401 213 M HN 0.368 8.646 8.290 -0.020 0.000 0.448 214 c N 0.710 119.282 118.600 -0.047 0.000 2.436 214 c HA -0.412 4.115 4.570 -0.072 0.000 0.277 214 c C 1.985 176.118 174.090 0.072 0.000 1.241 214 c CA 5.014 61.324 56.329 -0.030 0.000 1.721 214 c CB -1.755 40.718 42.510 -0.062 0.000 2.043 214 c HN 0.299 8.390 8.230 -0.045 0.112 0.472 215 I N -0.267 120.357 120.570 0.090 0.000 2.163 215 I HA -0.675 3.701 4.170 0.343 0.000 0.243 215 I C 1.756 177.967 176.117 0.156 0.000 1.085 215 I CA 4.939 66.355 61.300 0.193 0.000 1.347 215 I CB -0.096 37.979 38.000 0.124 0.000 1.044 215 I HN 0.462 8.697 8.210 0.042 0.000 0.408 216 T N 1.547 116.131 114.554 0.051 0.000 2.788 216 T HA -0.398 4.152 4.350 -0.001 -0.200 0.268 216 T C 1.828 176.512 174.700 -0.027 0.000 1.044 216 T CA 3.852 65.952 62.100 0.000 0.000 1.139 216 T CB -0.119 68.736 68.868 -0.022 0.000 0.867 216 T HN 0.303 8.453 8.240 0.032 0.110 0.454 217 Q N 0.898 120.667 119.800 -0.052 0.000 2.016 217 Q HA -0.248 4.014 4.340 -0.130 0.000 0.200 217 Q C 2.533 178.525 176.000 -0.014 0.000 0.978 217 Q CA 2.560 58.288 55.803 -0.126 0.000 0.833 217 Q CB -0.318 28.190 28.738 -0.383 0.000 0.895 217 Q HN -0.444 7.799 8.270 -0.045 0.000 0.427 218 Y N 0.497 120.780 120.300 -0.029 0.000 2.241 218 Y HA -0.425 4.166 4.550 0.069 0.000 0.286 218 Y C 0.974 176.875 175.900 0.002 0.000 1.166 218 Y CA 3.226 61.340 58.100 0.024 0.000 1.203 218 Y CB -0.381 38.108 38.460 0.048 0.000 0.977 218 Y HN 0.021 8.431 8.280 0.217 0.000 0.529 219 Q N -3.612 116.007 119.800 -0.301 0.000 2.291 219 Q HA -0.259 3.764 4.340 -0.528 0.000 0.206 219 Q C 2.768 178.656 176.000 -0.187 0.000 0.976 219 Q CA 2.448 58.061 55.803 -0.316 0.000 0.875 219 Q CB -0.023 28.629 28.738 -0.142 0.000 0.927 219 Q HN 0.104 8.225 8.270 -0.067 0.109 0.450 220 R N -0.617 119.818 120.500 -0.108 0.000 2.066 220 R HA -0.238 4.077 4.340 -0.042 0.000 0.232 220 R C 1.848 178.132 176.300 -0.026 0.000 1.131 220 R CA 3.292 59.365 56.100 -0.046 0.000 0.955 220 R CB 0.120 30.416 30.300 -0.008 0.000 0.851 220 R HN 0.002 8.063 8.270 -0.091 0.154 0.432 221 E N -1.688 118.502 120.200 -0.017 0.000 2.382 221 E HA 0.042 4.439 4.350 0.079 0.000 0.190 221 E C 0.831 177.447 176.600 0.026 0.000 1.125 221 E CA -0.692 55.739 56.400 0.052 0.000 0.929 221 E CB -1.573 28.221 29.700 0.157 0.000 1.053 221 E HN -0.588 7.685 8.360 -0.027 0.071 0.475 222 S N 1.284 116.952 115.700 -0.053 0.000 2.365 222 S HA -0.450 4.084 4.470 0.106 0.000 0.225 222 S C 1.769 176.547 174.600 0.297 0.000 1.039 222 S CA 3.163 61.429 58.200 0.109 0.000 1.033 222 S CB -0.375 62.868 63.200 0.071 0.000 0.887 222 S HN -0.609 7.535 8.310 -0.100 0.106 0.447 223 Q N 1.168 121.059 119.800 0.152 0.000 2.062 223 Q HA -0.411 3.982 4.340 0.088 0.000 0.209 223 Q C 2.206 178.289 176.000 0.139 0.000 0.996 223 Q CA 3.172 59.042 55.803 0.112 0.000 0.859 223 Q CB -0.344 28.423 28.738 0.048 0.000 0.920 223 Q HN -0.533 7.785 8.270 0.079 0.000 0.415 224 A N -1.847 121.055 122.820 0.136 0.000 1.898 224 A HA -0.216 4.156 4.320 0.087 0.000 0.216 224 A C 2.101 179.765 177.584 0.134 0.000 1.181 224 A CA 2.734 54.844 52.037 0.122 0.000 0.620 224 A CB -0.961 18.117 19.000 0.129 0.000 0.819 224 A HN 0.011 8.239 8.150 0.131 0.000 0.442 225 Y N 0.481 120.824 120.300 0.073 0.000 2.114 225 Y HA -0.446 4.120 4.550 0.026 0.000 0.284 225 Y C 1.670 177.593 175.900 0.038 0.000 1.143 225 Y CA 3.224 61.344 58.100 0.033 0.000 1.135 225 Y CB -0.208 38.251 38.460 -0.001 0.000 0.980 225 Y HN -0.852 7.616 8.280 0.313 0.000 0.499 226 Y N -2.296 117.757 120.300 -0.412 0.000 2.114 226 Y HA -0.555 3.562 4.550 -0.722 0.000 0.282 226 Y C 1.922 177.652 175.900 -0.283 0.000 1.165 226 Y CA 4.043 61.891 58.100 -0.421 0.000 1.148 226 Y CB 0.254 38.639 38.460 -0.126 0.000 0.972 226 Y HN -0.077 8.358 8.280 0.257 0.000 0.504 227 Q N -4.218 115.596 119.800 0.024 0.000 2.123 227 Q HA -0.228 4.116 4.340 0.006 0.000 0.199 227 Q C 2.027 178.003 176.000 -0.041 0.000 0.966 227 Q CA 1.559 57.362 55.803 -0.001 0.000 0.845 227 Q CB 0.317 29.065 28.738 0.017 0.000 0.907 227 Q HN -0.358 7.958 8.270 0.077 0.000 0.439 228 R N 2.276 122.743 120.500 -0.056 0.000 4.071 228 R HA -0.006 4.319 4.340 -0.025 0.000 0.220 228 R C -0.546 175.699 176.300 -0.091 0.000 1.614 228 R CA -1.233 54.843 56.100 -0.040 0.000 1.505 228 R CB -2.022 28.284 30.300 0.011 0.000 1.384 228 R HN -0.364 7.876 8.270 -0.049 0.000 0.758 229 G N 1.328 110.057 108.800 -0.118 0.000 3.358 229 G HA2 -0.096 3.821 3.960 -0.071 0.000 0.106 229 G HA3 -0.096 3.746 3.960 -0.196 0.000 0.106 229 G C -1.458 173.369 174.900 -0.121 0.000 1.614 229 G CA 0.377 45.399 45.100 -0.130 0.000 1.046 229 G HN -0.487 7.681 8.290 -0.097 0.064 0.320 230 A N 0.912 123.620 122.820 -0.187 0.000 6.647 230 A HA -0.315 3.913 4.320 -0.153 0.000 0.236 230 A C -0.452 177.077 177.584 -0.091 0.000 2.220 230 A CA 0.416 52.380 52.037 -0.122 0.000 0.695 230 A CB -0.830 18.142 19.000 -0.045 0.000 0.942 230 A HN 0.181 8.129 8.150 -0.336 0.000 0.371 231 S N 0.000 115.673 115.700 -0.046 0.000 2.498 231 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 231 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 231 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 231 S HN 0.000 8.293 8.310 -0.029 0.000 0.517