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 2ku4_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPL IHFGNDYEDR YYRENMYRYP NQVYYRPVSE DATA SEQUENCE YSNQKNFVHD cVNITVKQHT VTTTTKGENF TETDVKIMER VVEQMcITQY DATA SEQUENCE QKEYEAFQQR 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 3.972 3.960 0.021 0.000 0.244 119 G C 0.000 174.917 174.900 0.028 0.000 0.946 119 G CA 0.000 45.114 45.100 0.024 0.000 0.502 120 S N 1.346 117.060 115.700 0.024 0.000 2.610 120 S HA 0.276 4.761 4.470 0.026 0.000 0.273 120 S C 0.784 175.406 174.600 0.037 0.000 1.274 120 S CA -0.791 57.423 58.200 0.023 0.000 1.023 120 S CB 0.968 64.172 63.200 0.007 0.000 0.962 120 S HN -0.122 8.201 8.310 0.021 0.000 0.523 121 V N 5.123 125.063 119.914 0.044 0.000 2.323 121 V HA -0.047 4.135 4.120 0.103 0.000 0.244 121 V C 0.336 176.454 176.094 0.039 0.000 1.041 121 V CA 1.823 64.169 62.300 0.077 0.000 1.025 121 V CB 0.298 32.186 31.823 0.108 0.000 0.656 121 V HN 0.608 8.821 8.190 0.038 0.000 0.451 122 V N -4.973 114.915 119.914 -0.043 0.000 3.071 122 V HA 0.064 4.152 4.120 -0.053 0.000 0.244 122 V C -0.525 175.517 176.094 -0.086 0.000 1.644 122 V CA 0.751 62.993 62.300 -0.097 0.000 1.090 122 V CB 1.831 33.501 31.823 -0.256 0.000 0.981 122 V HN -0.370 7.796 8.190 -0.040 0.000 0.422 123 G N 0.035 108.791 108.800 -0.073 0.000 4.335 123 G HA2 -0.024 3.908 3.960 -0.045 0.000 0.188 123 G HA3 -0.024 3.890 3.960 -0.076 0.000 0.188 123 G C -1.099 173.778 174.900 -0.038 0.000 1.061 123 G CA 0.728 45.793 45.100 -0.059 0.000 1.014 123 G HN -0.318 7.932 8.290 -0.067 0.000 0.340 124 G N -0.004 108.770 108.800 -0.042 0.000 4.494 124 G HA2 0.180 4.144 3.960 0.007 0.000 0.238 124 G HA3 0.180 4.132 3.960 -0.012 0.000 0.238 124 G C -0.450 174.448 174.900 -0.002 0.000 3.102 124 G CA 0.281 45.374 45.100 -0.011 0.000 0.616 124 G HN -0.470 7.776 8.290 -0.073 0.000 0.237 125 L N 0.516 121.748 121.223 0.014 0.000 1.989 125 L HA -0.204 4.061 4.340 -0.125 0.000 0.211 125 L C -0.308 176.704 176.870 0.237 0.000 1.071 125 L CA 1.162 56.020 54.840 0.031 0.000 0.749 125 L CB 0.376 42.487 42.059 0.087 0.000 0.890 125 L HN 0.160 8.398 8.230 0.014 0.000 0.431 126 G N -5.545 103.430 108.800 0.292 0.000 2.147 126 G HA2 -0.151 3.900 3.960 0.152 0.000 0.128 126 G HA3 -0.151 4.049 3.960 0.401 0.000 0.128 126 G C -0.453 174.531 174.900 0.141 0.000 1.026 126 G CA -0.701 44.567 45.100 0.280 0.000 0.693 126 G HN -0.141 8.268 8.290 0.199 0.000 0.499 127 G N -2.809 106.073 108.800 0.136 0.000 2.213 127 G HA2 -0.304 3.688 3.960 0.053 0.000 0.226 127 G HA3 -0.304 3.618 3.960 -0.063 0.000 0.226 127 G C -0.758 174.153 174.900 0.018 0.000 0.992 127 G CA -0.370 44.742 45.100 0.020 0.000 0.632 127 G HN -0.098 8.312 8.290 0.201 0.000 0.511 128 Y N -0.968 119.375 120.300 0.071 0.000 2.459 128 Y HA -0.106 4.627 4.550 0.107 -0.119 0.349 128 Y C -0.234 175.685 175.900 0.032 0.000 1.266 128 Y CA 1.230 59.372 58.100 0.070 0.000 1.483 128 Y CB 0.750 39.251 38.460 0.068 0.000 1.362 128 Y HN -0.444 8.016 8.280 0.432 0.079 0.628 129 M N -2.300 117.352 119.600 0.088 0.000 2.812 129 M HA 0.250 4.768 4.480 0.064 0.000 0.285 129 M C -1.945 174.232 176.300 -0.206 0.000 1.216 129 M CA -0.796 54.467 55.300 -0.063 0.000 0.749 129 M CB 4.079 36.618 32.600 -0.101 0.000 1.756 129 M HN 0.692 8.991 8.290 0.014 0.000 0.439 130 L N -1.094 119.980 121.223 -0.249 0.000 2.362 130 L HA 0.552 4.681 4.340 -0.571 -0.131 0.275 130 L C -0.585 176.148 176.870 -0.228 0.000 0.998 130 L CA -1.781 52.847 54.840 -0.353 0.000 0.820 130 L CB 2.757 44.685 42.059 -0.218 0.000 1.270 130 L HN -0.064 8.081 8.230 -0.142 0.000 0.415 131 G N 4.454 113.191 108.800 -0.105 0.000 2.653 131 G HA2 0.070 4.305 3.960 0.459 0.000 0.265 131 G HA3 0.070 4.259 3.960 0.382 0.000 0.265 131 G C -0.390 174.561 174.900 0.086 0.000 1.237 131 G CA -0.633 44.617 45.100 0.250 0.000 0.946 131 G HN 0.734 8.881 8.290 -0.237 0.000 0.522 132 S N -0.396 115.370 115.700 0.111 0.000 2.608 132 S HA -0.105 4.388 4.470 0.039 0.000 0.261 132 S C -0.707 173.914 174.600 0.036 0.000 1.314 132 S CA 0.671 58.905 58.200 0.056 0.000 0.992 132 S CB 1.170 64.403 63.200 0.055 0.000 0.935 132 S HN -0.275 8.355 8.310 0.156 -0.226 0.564 133 A N 2.060 124.894 122.820 0.024 0.000 2.650 133 A HA 0.213 4.726 4.320 0.015 -0.184 0.320 133 A C 0.283 177.885 177.584 0.030 0.000 1.466 133 A CA -0.765 51.284 52.037 0.021 0.000 1.099 133 A CB -0.146 18.865 19.000 0.019 0.000 1.136 133 A HN 0.408 8.572 8.150 0.024 0.000 0.532 134 M N 3.841 123.462 119.600 0.036 0.000 2.369 134 M HA 0.407 4.908 4.480 0.034 0.000 0.291 134 M C -0.545 175.779 176.300 0.040 0.000 1.178 134 M CA -1.800 53.524 55.300 0.039 0.000 0.996 134 M CB 1.257 33.885 32.600 0.047 0.000 1.472 134 M HN 0.304 8.614 8.290 0.035 0.000 0.496 135 S N 0.692 116.414 115.700 0.037 0.000 2.489 135 S HA -0.011 4.484 4.470 0.042 0.000 0.277 135 S C -0.184 174.445 174.600 0.049 0.000 1.230 135 S CA -0.339 57.884 58.200 0.038 0.000 1.053 135 S CB 0.367 63.582 63.200 0.025 0.000 0.955 135 S HN 0.073 8.402 8.310 0.033 0.000 0.488 136 R N 7.671 128.211 120.500 0.067 0.000 2.446 136 R HA -0.052 4.345 4.340 0.095 0.000 0.314 136 R C -1.748 174.613 176.300 0.102 0.000 1.003 136 R CA -1.188 54.974 56.100 0.103 0.000 1.018 136 R CB -0.746 29.644 30.300 0.149 0.000 0.945 136 R HN 0.194 8.503 8.270 0.065 0.000 0.419 137 P HA 0.039 4.479 4.420 0.035 0.000 0.279 137 P C -0.906 176.477 177.300 0.139 0.000 1.239 137 P CA -0.707 62.437 63.100 0.073 0.000 0.789 137 P CB 0.699 32.427 31.700 0.047 0.000 0.933 138 L N 3.688 124.936 121.223 0.042 0.000 2.410 138 L HA 0.007 4.419 4.340 0.121 0.000 0.273 138 L C -0.409 176.468 176.870 0.012 0.000 1.152 138 L CA 0.334 55.189 54.840 0.025 0.000 0.855 138 L CB 0.252 42.245 42.059 -0.109 0.000 1.129 138 L HN 0.146 8.370 8.230 -0.010 0.000 0.463 139 I N 1.932 122.495 120.570 -0.011 0.000 2.707 139 I HA 0.123 4.175 4.170 -0.197 0.000 0.309 139 I C -1.564 174.216 176.117 -0.563 0.000 1.001 139 I CA -1.932 59.171 61.300 -0.328 0.000 1.129 139 I CB 2.314 40.024 38.000 -0.483 0.000 1.308 139 I HN -0.342 7.976 8.210 0.179 0.000 0.466 140 H N 1.408 120.103 119.070 -0.624 0.000 2.469 140 H HA 0.369 4.596 4.556 -0.549 0.000 0.342 140 H C -0.014 175.015 175.328 -0.499 0.000 1.115 140 H CA -0.720 55.016 56.048 -0.521 0.000 1.204 140 H CB 2.259 31.889 29.762 -0.220 0.000 1.492 140 H HN 0.142 8.250 8.280 -0.287 0.000 0.499 141 F N 5.234 125.105 119.950 -0.133 0.000 2.688 141 F HA 0.174 4.674 4.527 -0.046 0.000 0.310 141 F C 0.672 176.387 175.800 -0.142 0.000 1.098 141 F CA -0.922 57.018 58.000 -0.100 0.000 1.228 141 F CB 0.233 39.193 39.000 -0.067 0.000 1.042 141 F HN 0.413 8.468 8.300 -0.409 0.000 0.557 142 G N -0.061 108.647 108.800 -0.152 0.000 2.168 142 G HA2 -0.474 3.386 3.960 -0.166 0.000 0.263 142 G HA3 -0.474 3.473 3.960 -0.023 0.000 0.263 142 G C -0.871 173.985 174.900 -0.073 0.000 0.977 142 G CA 0.555 45.586 45.100 -0.114 0.000 0.659 142 G HN 0.315 8.326 8.290 -0.465 0.000 0.533 143 N N -1.219 117.449 118.700 -0.053 0.000 2.284 143 N HA 0.233 4.999 4.740 0.043 0.000 0.300 143 N C -0.418 175.107 175.510 0.025 0.000 1.047 143 N CA -1.114 51.958 53.050 0.037 0.000 0.821 143 N CB 2.416 40.976 38.487 0.121 0.000 1.337 143 N HN -0.496 7.787 8.380 -0.083 0.047 0.482 144 D N 4.853 125.291 120.400 0.063 0.000 2.097 144 D HA -0.288 4.389 4.640 0.062 0.000 0.195 144 D C 1.886 178.262 176.300 0.126 0.000 0.989 144 D CA 3.369 57.420 54.000 0.085 0.000 0.827 144 D CB -0.002 40.853 40.800 0.091 0.000 0.966 144 D HN 0.542 8.956 8.370 0.073 0.000 0.456 145 Y N 0.934 121.272 120.300 0.064 0.000 2.070 145 Y HA -0.433 4.168 4.550 0.085 0.000 0.279 145 Y C 1.374 177.362 175.900 0.147 0.000 1.134 145 Y CA 3.359 61.507 58.100 0.079 0.000 1.113 145 Y CB -0.085 38.392 38.460 0.028 0.000 0.981 145 Y HN -0.050 8.386 8.280 0.259 0.000 0.487 146 E N -1.837 118.165 120.200 -0.330 0.000 2.110 146 E HA -0.504 3.316 4.350 -0.883 0.000 0.193 146 E C 2.212 178.856 176.600 0.074 0.000 0.988 146 E CA 3.413 59.582 56.400 -0.385 0.000 0.804 146 E CB -0.662 28.932 29.700 -0.177 0.000 0.745 146 E HN 0.307 8.711 8.360 0.073 0.000 0.458 147 D N -0.411 120.153 120.400 0.274 0.000 2.092 147 D HA -0.300 4.654 4.640 0.523 0.000 0.193 147 D C 1.943 178.322 176.300 0.133 0.000 0.994 147 D CA 3.531 57.713 54.000 0.304 0.000 0.828 147 D CB 0.080 40.966 40.800 0.144 0.000 0.963 147 D HN -0.737 7.715 8.370 0.171 0.021 0.450 148 R N -0.755 119.775 120.500 0.051 0.000 2.070 148 R HA -0.333 4.006 4.340 -0.002 0.000 0.233 148 R C 2.334 178.638 176.300 0.006 0.000 1.137 148 R CA 3.468 59.580 56.100 0.020 0.000 0.945 148 R CB -0.003 30.329 30.300 0.052 0.000 0.845 148 R HN -0.818 7.481 8.270 0.048 0.000 0.430 149 Y N 0.652 120.838 120.300 -0.189 0.000 2.151 149 Y HA -0.486 4.029 4.550 -0.058 0.000 0.284 149 Y C 1.744 177.645 175.900 0.001 0.000 1.166 149 Y CA 3.414 61.414 58.100 -0.167 0.000 1.163 149 Y CB -0.103 38.061 38.460 -0.492 0.000 0.974 149 Y HN 0.309 8.405 8.280 -0.123 0.110 0.511 150 Y N 0.330 120.518 120.300 -0.188 0.000 2.034 150 Y HA -0.516 3.752 4.550 -0.470 0.000 0.269 150 Y C 1.586 177.359 175.900 -0.211 0.000 1.125 150 Y CA 2.213 60.152 58.100 -0.269 0.000 1.097 150 Y CB -0.124 38.312 38.460 -0.041 0.000 0.978 150 Y HN 0.077 8.346 8.280 0.162 0.108 0.480 151 R N -3.864 116.296 120.500 -0.567 0.000 2.193 151 R HA -0.301 3.436 4.340 -1.006 0.000 0.229 151 R C 2.096 178.235 176.300 -0.268 0.000 1.110 151 R CA 2.382 58.104 56.100 -0.629 0.000 0.988 151 R CB -0.413 29.608 30.300 -0.466 0.000 0.871 151 R HN -0.019 8.063 8.270 -0.312 0.000 0.458 152 E N -2.199 117.914 120.200 -0.145 0.000 2.112 152 E HA -0.079 4.272 4.350 0.000 0.000 0.190 152 E C 1.259 177.890 176.600 0.052 0.000 0.979 152 E CA 1.926 58.313 56.400 -0.021 0.000 0.814 152 E CB 0.213 29.924 29.700 0.018 0.000 0.762 152 E HN 0.074 8.320 8.360 -0.147 0.027 0.460 153 N N -1.367 117.263 118.700 -0.118 0.000 2.398 153 N HA 0.101 4.738 4.740 -0.172 0.000 0.188 153 N C 1.551 176.850 175.510 -0.352 0.000 1.122 153 N CA 0.948 53.812 53.050 -0.310 0.000 0.866 153 N CB 0.835 38.974 38.487 -0.580 0.000 0.970 153 N HN -0.378 7.774 8.380 -0.218 0.097 0.462 154 M N -0.094 119.483 119.600 -0.039 0.000 2.346 154 M HA -0.363 4.316 4.480 0.331 0.000 0.263 154 M C 1.218 177.625 176.300 0.178 0.000 1.064 154 M CA 3.982 59.354 55.300 0.118 0.000 1.083 154 M CB -0.723 31.821 32.600 -0.094 0.000 1.399 154 M HN -0.219 7.948 8.290 -0.093 0.067 0.435 155 Y N -1.793 118.583 120.300 0.127 0.000 2.207 155 Y HA -0.409 4.200 4.550 0.099 0.000 0.287 155 Y C 1.236 177.214 175.900 0.129 0.000 1.156 155 Y CA 1.836 59.998 58.100 0.104 0.000 1.182 155 Y CB -1.461 37.032 38.460 0.055 0.000 0.979 155 Y HN -0.444 7.924 8.280 0.247 0.061 0.521 156 R N -2.575 117.649 120.500 -0.459 0.000 2.096 156 R HA -0.356 3.911 4.340 -0.122 0.000 0.235 156 R C 0.729 176.983 176.300 -0.077 0.000 1.127 156 R CA 2.348 58.257 56.100 -0.319 0.000 0.968 156 R CB 0.054 29.956 30.300 -0.664 0.000 0.861 156 R HN -0.151 7.357 8.270 -1.070 0.119 0.440 157 Y N -2.219 118.060 120.300 -0.036 0.000 2.314 157 Y HA -0.011 4.595 4.550 0.094 0.000 0.334 157 Y C -1.745 174.140 175.900 -0.025 0.000 1.266 157 Y CA -1.283 56.827 58.100 0.017 0.000 1.391 157 Y CB -0.837 37.623 38.460 0.000 0.000 1.306 157 Y HN -0.852 7.501 8.280 0.309 0.112 0.558 158 P HA -0.004 4.308 4.420 -0.179 0.000 0.270 158 P C -1.107 176.195 177.300 0.003 0.000 1.223 158 P CA 0.184 63.187 63.100 -0.161 0.000 0.785 158 P CB 0.978 32.474 31.700 -0.339 0.000 0.923 159 N N -3.071 115.629 118.700 -0.001 0.000 2.143 159 N HA 0.008 4.777 4.740 0.049 0.000 0.222 159 N C -1.217 174.295 175.510 0.004 0.000 1.264 159 N CA -0.250 52.817 53.050 0.028 0.000 0.897 159 N CB 1.545 40.061 38.487 0.047 0.000 1.092 159 N HN 0.315 8.678 8.380 -0.027 0.000 0.516 160 Q N -1.790 117.983 119.800 -0.045 0.000 2.496 160 Q HA 0.338 4.803 4.340 -0.023 -0.138 0.286 160 Q C -1.772 174.157 176.000 -0.119 0.000 1.103 160 Q CA -1.904 53.847 55.803 -0.086 0.000 0.813 160 Q CB 4.165 32.803 28.738 -0.168 0.000 1.444 160 Q HN -0.590 7.637 8.270 -0.071 0.000 0.443 161 V N -5.138 114.715 119.914 -0.102 0.000 2.876 161 V HA 0.438 4.547 4.120 -0.019 0.000 0.312 161 V C -2.378 173.636 176.094 -0.134 0.000 1.085 161 V CA -2.262 60.028 62.300 -0.018 0.000 0.945 161 V CB 2.713 34.631 31.823 0.159 0.000 1.017 161 V HN 0.055 8.207 8.190 -0.063 0.000 0.428 162 Y N 2.632 122.964 120.300 0.054 0.000 2.328 162 Y HA 0.623 5.238 4.550 -0.209 -0.191 0.337 162 Y C -0.341 175.610 175.900 0.086 0.000 1.008 162 Y CA -1.549 56.521 58.100 -0.049 0.000 1.129 162 Y CB 1.331 39.752 38.460 -0.064 0.000 1.185 162 Y HN 0.244 8.696 8.280 0.286 0.000 0.476 163 Y N -2.743 117.788 120.300 0.383 0.000 2.644 163 Y HA 0.446 5.203 4.550 0.344 0.000 0.338 163 Y C -2.441 173.729 175.900 0.449 0.000 1.119 163 Y CA -2.557 55.772 58.100 0.382 0.000 1.060 163 Y CB 2.138 40.806 38.460 0.346 0.000 1.294 163 Y HN -0.245 7.772 8.280 -0.438 0.000 0.472 164 R N -1.078 119.757 120.500 0.558 0.000 2.828 164 R HA 0.383 4.759 4.340 0.060 0.000 0.264 164 R C -2.219 174.256 176.300 0.292 0.000 1.022 164 R CA -3.726 52.477 56.100 0.171 0.000 1.021 164 R CB 2.576 32.702 30.300 -0.291 0.000 1.163 164 R HN 0.319 8.915 8.270 0.543 0.000 0.494 165 P HA -0.016 4.056 4.420 -0.580 0.000 0.263 165 P C 0.292 177.557 177.300 -0.059 0.000 1.247 165 P CA -0.155 62.753 63.100 -0.320 0.000 0.876 165 P CB -0.329 31.027 31.700 -0.574 0.000 0.928 166 V N 1.550 121.397 119.914 -0.113 0.000 2.688 166 V HA -0.404 3.855 4.120 0.232 0.000 0.256 166 V C 0.433 176.551 176.094 0.041 0.000 1.084 166 V CA 2.358 64.663 62.300 0.009 0.000 1.103 166 V CB -0.781 30.861 31.823 -0.301 0.000 0.688 166 V HN 0.283 8.326 8.190 -0.245 0.000 0.480 167 S N -2.483 113.116 115.700 -0.168 0.000 2.400 167 S HA -0.304 4.052 4.470 -0.190 0.000 0.232 167 S C 1.018 175.602 174.600 -0.027 0.000 1.025 167 S CA 2.324 60.436 58.200 -0.145 0.000 0.993 167 S CB -0.361 62.730 63.200 -0.182 0.000 0.808 167 S HN -0.282 7.752 8.310 -0.379 0.048 0.478 168 E N -0.732 119.475 120.200 0.013 0.000 2.046 168 E HA -0.134 4.209 4.350 -0.013 0.000 0.190 168 E C 0.625 177.283 176.600 0.097 0.000 0.982 168 E CA 1.257 57.669 56.400 0.020 0.000 0.800 168 E CB 0.381 30.054 29.700 -0.045 0.000 0.756 168 E HN -0.542 7.690 8.360 -0.012 0.121 0.449 169 Y N -0.183 120.156 120.300 0.065 0.000 2.620 169 Y HA -0.187 4.426 4.550 0.104 0.000 0.330 169 Y C 1.113 177.108 175.900 0.158 0.000 1.186 169 Y CA 1.131 59.312 58.100 0.135 0.000 1.467 169 Y CB -0.019 38.581 38.460 0.234 0.000 1.262 169 Y HN -0.869 7.629 8.280 0.517 0.092 0.550 170 S N 2.088 117.942 115.700 0.255 0.000 2.603 170 S HA -0.033 4.555 4.470 0.197 0.000 0.220 170 S C -0.932 173.790 174.600 0.204 0.000 0.967 170 S CA 0.785 59.102 58.200 0.196 0.000 0.920 170 S CB 0.305 63.572 63.200 0.112 0.000 0.773 170 S HN 0.279 8.695 8.310 0.177 0.000 0.529 171 N N -1.524 117.327 118.700 0.252 0.000 2.521 171 N HA 0.017 4.812 4.740 0.092 0.000 0.269 171 N C -0.672 174.908 175.510 0.116 0.000 1.079 171 N CA -0.315 52.822 53.050 0.146 0.000 0.980 171 N CB 0.254 38.803 38.487 0.102 0.000 1.667 171 N HN -0.748 7.792 8.380 0.370 0.062 0.498 172 Q N 3.657 123.362 119.800 -0.157 0.000 2.152 172 Q HA -0.445 3.467 4.340 -0.714 0.000 0.206 172 Q C 0.736 176.642 176.000 -0.156 0.000 0.985 172 Q CA 4.054 59.513 55.803 -0.574 0.000 0.863 172 Q CB -0.082 27.963 28.738 -1.156 0.000 0.904 172 Q HN 0.657 8.814 8.270 -0.188 0.000 0.422 173 K N -1.502 118.860 120.400 -0.063 0.000 2.044 173 K HA -0.323 3.993 4.320 -0.006 0.000 0.210 173 K C 2.132 178.802 176.600 0.116 0.000 1.049 173 K CA 3.137 59.436 56.287 0.020 0.000 0.927 173 K CB -0.805 31.708 32.500 0.023 0.000 0.713 173 K HN 0.191 8.381 8.250 -0.087 0.008 0.443 174 N N -1.065 117.752 118.700 0.194 0.000 2.142 174 N HA -0.242 4.650 4.740 0.253 0.000 0.186 174 N C 1.741 177.436 175.510 0.309 0.000 1.023 174 N CA 3.035 56.265 53.050 0.300 0.000 0.852 174 N CB -0.283 38.438 38.487 0.391 0.000 0.998 174 N HN -0.640 7.851 8.380 0.184 0.000 0.424 175 F N 2.588 122.529 119.950 -0.015 0.000 2.091 175 F HA -0.394 3.675 4.527 -0.763 0.000 0.299 175 F C 1.234 176.990 175.800 -0.074 0.000 1.103 175 F CA 3.522 61.286 58.000 -0.394 0.000 1.228 175 F CB -0.098 38.632 39.000 -0.451 0.000 0.984 175 F HN -0.694 7.786 8.300 0.300 0.000 0.477 176 V N -0.351 119.506 119.914 -0.094 0.000 2.295 176 V HA -0.744 3.134 4.120 -0.404 0.000 0.246 176 V C 1.359 177.398 176.094 -0.093 0.000 1.049 176 V CA 5.161 67.370 62.300 -0.152 0.000 1.024 176 V CB -0.377 31.469 31.823 0.038 0.000 0.648 176 V HN 0.471 8.678 8.190 0.207 0.107 0.447 177 H N 1.205 120.228 119.070 -0.078 0.000 2.253 177 H HA -0.503 4.034 4.556 -0.031 0.000 0.296 177 H C 1.909 177.210 175.328 -0.045 0.000 1.074 177 H CA 3.417 59.446 56.048 -0.031 0.000 1.263 177 H CB 0.291 30.068 29.762 0.025 0.000 1.363 177 H HN -0.267 8.100 8.280 0.145 0.000 0.489 178 D N -1.017 119.433 120.400 0.083 0.000 2.123 178 D HA -0.361 4.287 4.640 0.014 0.000 0.196 178 D C 2.111 178.408 176.300 -0.004 0.000 0.992 178 D CA 3.832 57.866 54.000 0.057 0.000 0.833 178 D CB -0.176 40.765 40.800 0.236 0.000 0.954 178 D HN -0.291 8.147 8.370 0.113 0.000 0.455 179 c N 2.120 120.582 118.600 -0.229 0.000 2.388 179 c HA -0.284 4.403 4.570 -0.081 -0.166 0.277 179 c C 2.588 176.637 174.090 -0.068 0.000 1.210 179 c CA 3.486 59.655 56.329 -0.266 0.000 1.743 179 c CB -1.458 40.559 42.510 -0.821 0.000 2.047 179 c HN 0.522 8.386 8.230 -0.425 0.111 0.458 180 V N 1.108 120.991 119.914 -0.052 0.000 2.220 180 V HA -0.543 3.592 4.120 0.025 0.000 0.246 180 V C 2.374 178.498 176.094 0.051 0.000 1.049 180 V CA 4.949 67.261 62.300 0.019 0.000 1.003 180 V CB -0.866 30.967 31.823 0.016 0.000 0.634 180 V HN 0.451 8.584 8.190 -0.095 0.000 0.444 181 N N -0.768 117.985 118.700 0.088 0.000 2.043 181 N HA -0.290 4.503 4.740 0.088 0.000 0.193 181 N C 2.742 178.258 175.510 0.009 0.000 1.037 181 N CA 3.215 56.316 53.050 0.084 0.000 0.851 181 N CB 0.011 38.577 38.487 0.130 0.000 1.027 181 N HN -0.031 8.432 8.380 0.139 0.000 0.422 182 I N -0.286 120.261 120.570 -0.038 0.000 2.163 182 I HA -0.364 3.691 4.170 -0.192 0.000 0.240 182 I C 2.094 178.171 176.117 -0.066 0.000 1.081 182 I CA 3.550 64.763 61.300 -0.146 0.000 1.353 182 I CB -1.123 36.706 38.000 -0.283 0.000 1.054 182 I HN 0.561 8.656 8.210 -0.012 0.108 0.407 183 T N 2.308 116.898 114.554 0.061 0.000 2.635 183 T HA -0.381 4.209 4.350 0.400 0.000 0.267 183 T C 2.147 176.939 174.700 0.154 0.000 1.040 183 T CA 5.380 67.605 62.100 0.208 0.000 1.156 183 T CB -0.037 68.947 68.868 0.193 0.000 0.863 183 T HN -0.069 8.206 8.240 0.057 0.000 0.430 184 V N -1.078 118.898 119.914 0.102 0.000 2.261 184 V HA -0.337 3.885 4.120 0.170 0.000 0.246 184 V C 1.585 177.709 176.094 0.051 0.000 1.047 184 V CA 3.710 66.076 62.300 0.110 0.000 1.015 184 V CB -0.944 30.941 31.823 0.103 0.000 0.642 184 V HN -0.201 8.037 8.190 0.080 0.000 0.446 185 K N -0.220 120.174 120.400 -0.012 0.000 2.127 185 K HA -0.497 3.789 4.320 -0.056 0.000 0.208 185 K C 2.545 179.071 176.600 -0.124 0.000 1.047 185 K CA 3.934 60.179 56.287 -0.071 0.000 0.927 185 K CB -0.422 32.018 32.500 -0.100 0.000 0.716 185 K HN -0.161 8.086 8.250 -0.005 0.000 0.450 186 Q N -1.869 117.827 119.800 -0.173 0.000 1.967 186 Q HA -0.290 3.884 4.340 -0.277 0.000 0.202 186 Q C 2.538 178.452 176.000 -0.145 0.000 0.985 186 Q CA 2.618 58.256 55.803 -0.275 0.000 0.839 186 Q CB -0.948 27.386 28.738 -0.674 0.000 0.906 186 Q HN 0.063 8.138 8.270 -0.141 0.110 0.423 187 H N 0.041 119.032 119.070 -0.131 0.000 2.319 187 H HA -0.329 4.169 4.556 -0.097 0.000 0.297 187 H C 2.379 177.555 175.328 -0.254 0.000 1.097 187 H CA 3.602 59.584 56.048 -0.109 0.000 1.285 187 H CB 0.067 29.840 29.762 0.020 0.000 1.368 187 H HN -0.474 7.889 8.280 0.138 0.000 0.495 188 T N 0.945 115.406 114.554 -0.156 0.000 2.588 188 T HA -0.327 3.754 4.350 -0.448 0.000 0.261 188 T C 1.752 176.294 174.700 -0.264 0.000 1.069 188 T CA 4.652 66.607 62.100 -0.243 0.000 1.172 188 T CB -0.009 68.822 68.868 -0.062 0.000 0.863 188 T HN 0.306 8.407 8.240 -0.013 0.132 0.408 189 V N 0.826 120.631 119.914 -0.181 0.000 2.324 189 V HA -0.414 3.617 4.120 -0.148 0.000 0.250 189 V C 1.915 177.888 176.094 -0.201 0.000 1.060 189 V CA 4.407 66.607 62.300 -0.166 0.000 1.042 189 V CB -0.731 31.011 31.823 -0.134 0.000 0.650 189 V HN -0.077 7.918 8.190 -0.144 0.109 0.450 190 T N -2.753 111.659 114.554 -0.237 0.000 3.252 190 T HA -0.114 4.126 4.350 -0.182 0.000 0.250 190 T C 0.332 174.851 174.700 -0.301 0.000 1.123 190 T CA 2.173 64.135 62.100 -0.230 0.000 1.006 190 T CB -0.633 68.121 68.868 -0.189 0.000 0.992 190 T HN 0.184 8.171 8.240 -0.238 0.110 0.547 191 T N 0.786 115.102 114.554 -0.397 0.000 3.250 191 T HA 0.216 4.446 4.350 -0.288 -0.052 0.265 191 T C 0.830 175.340 174.700 -0.317 0.000 0.973 191 T CA 2.116 63.968 62.100 -0.413 0.000 1.040 191 T CB 1.806 70.267 68.868 -0.677 0.000 1.167 191 T HN -0.148 7.658 8.240 -0.405 0.192 0.471 192 T N 3.903 118.250 114.554 -0.346 0.000 2.803 192 T HA -0.213 4.167 4.350 -0.153 -0.122 0.269 192 T C 0.998 175.630 174.700 -0.113 0.000 1.052 192 T CA 3.872 65.857 62.100 -0.193 0.000 1.136 192 T CB 0.208 68.985 68.868 -0.153 0.000 0.864 192 T HN 0.390 8.252 8.240 -0.468 0.098 0.467 193 T N -2.785 111.696 114.554 -0.121 0.000 3.170 193 T HA 0.149 4.460 4.350 -0.065 0.000 0.288 193 T C -0.969 173.680 174.700 -0.085 0.000 0.992 193 T CA 0.867 62.917 62.100 -0.084 0.000 0.909 193 T CB 0.229 69.053 68.868 -0.073 0.000 1.133 193 T HN -0.597 7.529 8.240 -0.157 0.019 0.530 194 K N -1.529 118.806 120.400 -0.108 0.000 2.554 194 K HA 0.375 4.650 4.320 -0.076 0.000 0.211 194 K C -0.233 176.310 176.600 -0.095 0.000 1.226 194 K CA -0.579 55.648 56.287 -0.099 0.000 1.025 194 K CB 2.855 35.285 32.500 -0.116 0.000 1.021 194 K HN -0.131 7.899 8.250 -0.135 0.139 0.600 195 G N -0.674 108.066 108.800 -0.100 0.000 3.364 195 G HA2 0.223 4.150 3.960 -0.056 0.000 0.137 195 G HA3 0.223 4.121 3.960 -0.103 0.000 0.137 195 G C -2.149 172.719 174.900 -0.054 0.000 1.298 195 G CA 0.812 45.864 45.100 -0.080 0.000 1.341 195 G HN -0.021 8.142 8.290 -0.111 0.061 0.718 196 E N 2.524 122.690 120.200 -0.056 0.000 2.222 196 E HA 0.198 4.559 4.350 0.018 0.000 0.267 196 E C -1.319 175.299 176.600 0.030 0.000 0.884 196 E CA -1.683 54.728 56.400 0.019 0.000 0.764 196 E CB 2.048 31.805 29.700 0.094 0.000 1.169 196 E HN -0.435 7.771 8.360 -0.125 0.079 0.413 197 N N 2.388 121.120 118.700 0.054 0.000 2.406 197 N HA -0.146 4.709 4.740 0.028 -0.099 0.269 197 N C -0.762 174.869 175.510 0.203 0.000 1.210 197 N CA -0.210 52.884 53.050 0.074 0.000 0.966 197 N CB -0.652 37.858 38.487 0.040 0.000 1.293 197 N HN 0.176 8.585 8.380 0.048 0.000 0.491 198 F N 4.090 124.021 119.950 -0.032 0.000 2.628 198 F HA -0.223 4.291 4.527 -0.022 0.000 0.362 198 F C 1.690 177.487 175.800 -0.006 0.000 1.148 198 F CA -0.276 57.710 58.000 -0.022 0.000 1.352 198 F CB 0.082 39.066 39.000 -0.028 0.000 1.081 198 F HN -0.463 7.984 8.300 0.246 0.000 0.605 199 T N -0.290 114.321 114.554 0.095 0.000 2.813 199 T HA 0.007 4.384 4.350 0.044 0.000 0.297 199 T C 0.603 175.339 174.700 0.061 0.000 1.036 199 T CA -0.758 61.367 62.100 0.043 0.000 1.044 199 T CB 1.389 70.246 68.868 -0.017 0.000 0.993 199 T HN 0.024 8.257 8.240 -0.012 0.000 0.535 200 E N 1.376 121.597 120.200 0.036 0.000 2.208 200 E HA -0.244 4.141 4.350 0.059 0.000 0.193 200 E C 2.025 178.638 176.600 0.022 0.000 0.988 200 E CA 3.291 59.712 56.400 0.035 0.000 0.828 200 E CB -0.313 29.396 29.700 0.015 0.000 0.763 200 E HN 0.723 9.094 8.360 0.019 0.000 0.478 201 T N 1.069 115.628 114.554 0.008 0.000 2.777 201 T HA -0.385 3.945 4.350 -0.034 0.000 0.266 201 T C 1.199 175.927 174.700 0.048 0.000 1.040 201 T CA 4.753 66.854 62.100 0.002 0.000 1.141 201 T CB -0.449 68.428 68.868 0.015 0.000 0.868 201 T HN -0.042 8.176 8.240 0.000 0.022 0.444 202 D N 2.468 122.916 120.400 0.080 0.000 2.092 202 D HA -0.227 4.575 4.640 0.271 0.000 0.193 202 D C 2.264 178.657 176.300 0.155 0.000 0.994 202 D CA 3.139 57.184 54.000 0.074 0.000 0.828 202 D CB -0.108 40.501 40.800 -0.319 0.000 0.963 202 D HN -0.722 7.586 8.370 0.038 0.085 0.450 203 V N 0.312 120.319 119.914 0.155 0.000 2.252 203 V HA -0.636 3.638 4.120 0.257 0.000 0.249 203 V C 2.197 178.345 176.094 0.090 0.000 1.056 203 V CA 4.366 66.769 62.300 0.172 0.000 1.022 203 V CB -0.084 31.824 31.823 0.140 0.000 0.641 203 V HN 0.004 8.272 8.190 0.130 0.000 0.445 204 K N -0.653 119.759 120.400 0.021 0.000 2.002 204 K HA -0.310 3.995 4.320 -0.024 0.000 0.209 204 K C 2.803 179.327 176.600 -0.128 0.000 1.048 204 K CA 3.215 59.472 56.287 -0.051 0.000 0.930 204 K CB -0.164 32.283 32.500 -0.088 0.000 0.714 204 K HN -0.318 7.836 8.250 0.024 0.110 0.438 205 I N 0.186 120.620 120.570 -0.226 0.000 2.163 205 I HA -0.561 3.249 4.170 -0.600 0.000 0.243 205 I C 1.735 177.692 176.117 -0.266 0.000 1.085 205 I CA 4.435 65.478 61.300 -0.427 0.000 1.347 205 I CB -0.023 37.671 38.000 -0.509 0.000 1.044 205 I HN 0.305 8.423 8.210 -0.153 0.000 0.408 206 M N 1.065 120.658 119.600 -0.011 0.000 2.108 206 M HA -0.598 3.887 4.480 0.009 0.000 0.261 206 M C 1.661 177.977 176.300 0.027 0.000 1.066 206 M CA 4.509 59.867 55.300 0.098 0.000 1.107 206 M CB -0.089 32.710 32.600 0.331 0.000 1.356 206 M HN 0.351 8.725 8.290 0.140 0.000 0.406 207 E N -2.057 118.162 120.200 0.032 0.000 2.097 207 E HA -0.440 3.934 4.350 0.040 0.000 0.196 207 E C 2.407 179.009 176.600 0.003 0.000 1.000 207 E CA 3.440 59.854 56.400 0.023 0.000 0.804 207 E CB -0.395 29.315 29.700 0.016 0.000 0.740 207 E HN 0.152 8.538 8.360 0.043 0.000 0.454 208 R N -1.941 118.553 120.500 -0.010 0.000 2.073 208 R HA -0.182 4.178 4.340 0.034 0.000 0.229 208 R C 2.582 178.869 176.300 -0.022 0.000 1.120 208 R CA 2.171 58.286 56.100 0.027 0.000 0.967 208 R CB -0.268 30.139 30.300 0.178 0.000 0.862 208 R HN -0.519 7.607 8.270 -0.037 0.122 0.436 209 V N 1.866 121.707 119.914 -0.122 0.000 2.255 209 V HA -0.420 3.643 4.120 -0.095 0.000 0.247 209 V C 2.332 178.414 176.094 -0.021 0.000 1.051 209 V CA 4.419 66.642 62.300 -0.128 0.000 1.018 209 V CB -0.384 31.291 31.823 -0.247 0.000 0.641 209 V HN 0.124 8.128 8.190 -0.182 0.077 0.445 210 V N -0.925 118.987 119.914 -0.003 0.000 2.282 210 V HA -0.591 3.558 4.120 0.047 0.000 0.249 210 V C 1.969 178.088 176.094 0.041 0.000 1.057 210 V CA 4.423 66.744 62.300 0.035 0.000 1.032 210 V CB -1.130 30.722 31.823 0.048 0.000 0.645 210 V HN 0.328 8.508 8.190 -0.018 0.000 0.447 211 E N 0.096 120.311 120.200 0.025 0.000 2.033 211 E HA -0.503 3.864 4.350 0.028 0.000 0.199 211 E C 2.536 179.160 176.600 0.041 0.000 1.011 211 E CA 3.679 60.095 56.400 0.027 0.000 0.815 211 E CB -0.151 29.556 29.700 0.012 0.000 0.755 211 E HN 0.049 8.248 8.360 0.015 0.169 0.451 212 Q N -2.759 117.059 119.800 0.030 0.000 2.291 212 Q HA -0.241 4.116 4.340 0.028 0.000 0.205 212 Q C 3.003 179.033 176.000 0.051 0.000 0.970 212 Q CA 2.367 58.189 55.803 0.031 0.000 0.876 212 Q CB -0.155 28.593 28.738 0.017 0.000 0.935 212 Q HN -0.395 7.886 8.270 0.018 0.000 0.455 213 M N 0.543 120.181 119.600 0.062 0.000 2.123 213 M HA -0.414 4.109 4.480 0.071 0.000 0.263 213 M C 2.138 178.514 176.300 0.126 0.000 1.069 213 M CA 4.485 59.835 55.300 0.082 0.000 1.133 213 M CB 0.194 32.841 32.600 0.078 0.000 1.356 213 M HN -0.047 8.145 8.290 0.053 0.130 0.415 214 c N -0.073 118.622 118.600 0.158 0.000 2.413 214 c HA -0.261 4.527 4.570 0.364 0.000 0.276 214 c C 2.527 176.821 174.090 0.340 0.000 1.248 214 c CA 4.551 61.053 56.329 0.289 0.000 1.742 214 c CB -2.089 40.532 42.510 0.186 0.000 2.017 214 c HN 0.649 8.760 8.230 0.115 0.188 0.481 215 I N -1.774 118.906 120.570 0.182 0.000 2.394 215 I HA -0.402 3.825 4.170 0.095 0.000 0.251 215 I C 1.698 177.856 176.117 0.069 0.000 1.136 215 I CA 4.148 65.507 61.300 0.097 0.000 1.425 215 I CB -0.138 37.880 38.000 0.030 0.000 1.079 215 I HN -0.090 8.181 8.210 0.130 0.017 0.425 216 T N 0.966 115.565 114.554 0.075 0.000 2.937 216 T HA -0.202 4.169 4.350 0.036 0.000 0.260 216 T C 1.582 176.310 174.700 0.047 0.000 1.051 216 T CA 4.045 66.176 62.100 0.051 0.000 1.141 216 T CB -0.102 68.792 68.868 0.043 0.000 0.879 216 T HN -0.605 7.565 8.240 0.091 0.124 0.459 217 Q N 2.480 122.328 119.800 0.079 0.000 2.061 217 Q HA -0.346 4.008 4.340 0.024 0.000 0.204 217 Q C 1.550 177.484 176.000 -0.110 0.000 0.984 217 Q CA 2.648 58.474 55.803 0.039 0.000 0.846 217 Q CB -0.799 28.031 28.738 0.154 0.000 0.902 217 Q HN 0.130 8.475 8.270 0.125 0.000 0.421 218 Y N 1.277 121.364 120.300 -0.356 0.000 2.053 218 Y HA -0.590 3.445 4.550 -0.977 -0.071 0.277 218 Y C 1.812 177.508 175.900 -0.340 0.000 1.159 218 Y CA 4.382 62.061 58.100 -0.702 0.000 1.125 218 Y CB -0.064 37.829 38.460 -0.945 0.000 0.969 218 Y HN 0.584 8.899 8.280 0.058 0.000 0.492 219 Q N -5.376 114.453 119.800 0.047 0.000 2.508 219 Q HA -0.252 4.130 4.340 0.069 0.000 0.214 219 Q C 1.134 177.124 176.000 -0.017 0.000 0.979 219 Q CA 2.279 58.107 55.803 0.041 0.000 0.911 219 Q CB -0.224 28.544 28.738 0.051 0.000 0.969 219 Q HN -0.412 7.911 8.270 0.088 0.000 0.504 220 K N -0.126 120.240 120.400 -0.056 0.000 2.157 220 K HA 0.009 4.312 4.320 -0.030 0.000 0.207 220 K C 1.242 177.787 176.600 -0.091 0.000 1.030 220 K CA 1.697 57.953 56.287 -0.052 0.000 0.965 220 K CB 1.135 33.616 32.500 -0.032 0.000 0.877 220 K HN -0.510 7.504 8.250 -0.081 0.188 0.460 221 E N 0.329 120.433 120.200 -0.159 0.000 2.086 221 E HA -0.442 3.892 4.350 -0.028 0.000 0.200 221 E C 2.282 178.813 176.600 -0.115 0.000 1.012 221 E CA 3.620 59.934 56.400 -0.145 0.000 0.812 221 E CB -0.094 29.375 29.700 -0.386 0.000 0.743 221 E HN 0.408 8.538 8.360 -0.196 0.112 0.453 222 Y N -0.777 119.227 120.300 -0.494 0.000 2.114 222 Y HA -0.487 3.738 4.550 -0.541 0.000 0.284 222 Y C 1.445 177.203 175.900 -0.236 0.000 1.143 222 Y CA 4.056 61.826 58.100 -0.550 0.000 1.135 222 Y CB 0.257 38.135 38.460 -0.970 0.000 0.980 222 Y HN 0.450 8.374 8.280 -0.384 0.126 0.499 223 E N -2.611 117.539 120.200 -0.083 0.000 2.358 223 E HA -0.236 4.003 4.350 -0.184 0.000 0.195 223 E C 0.504 177.053 176.600 -0.085 0.000 1.010 223 E CA 1.572 57.916 56.400 -0.092 0.000 0.856 223 E CB -0.593 29.110 29.700 0.005 0.000 0.795 223 E HN -0.292 8.074 8.360 0.009 0.000 0.504 224 A N -1.582 121.196 122.820 -0.070 0.000 1.855 224 A HA -0.063 4.208 4.320 -0.082 0.000 0.213 224 A C 1.458 178.988 177.584 -0.090 0.000 1.195 224 A CA 2.365 54.354 52.037 -0.081 0.000 0.610 224 A CB 0.192 19.140 19.000 -0.086 0.000 0.837 224 A HN -0.081 7.932 8.150 -0.067 0.097 0.444 225 F N -1.040 118.827 119.950 -0.137 0.000 2.216 225 F HA -0.329 4.160 4.527 -0.064 0.000 0.300 225 F C 2.288 178.014 175.800 -0.123 0.000 1.085 225 F CA 4.386 62.320 58.000 -0.110 0.000 1.326 225 F CB 0.262 39.192 39.000 -0.117 0.000 1.027 225 F HN 0.649 8.908 8.300 0.124 0.116 0.497 226 Q N -2.565 117.243 119.800 0.013 0.000 2.368 226 Q HA -0.295 4.020 4.340 -0.042 0.000 0.210 226 Q C 1.106 177.081 176.000 -0.042 0.000 0.982 226 Q CA 2.760 58.529 55.803 -0.058 0.000 0.884 226 Q CB -0.459 28.187 28.738 -0.154 0.000 0.933 226 Q HN -0.256 7.970 8.270 -0.044 0.018 0.460 227 Q N -3.818 115.952 119.800 -0.051 0.000 2.619 227 Q HA 0.098 4.413 4.340 -0.042 0.000 0.230 227 Q C 1.504 177.458 176.000 -0.077 0.000 0.871 227 Q CA 1.330 57.099 55.803 -0.056 0.000 0.934 227 Q CB 1.381 30.083 28.738 -0.060 0.000 1.183 227 Q HN -0.082 7.968 8.270 -0.061 0.183 0.631 228 R N 0.742 121.155 120.500 -0.145 0.000 2.148 228 R HA -0.193 4.053 4.340 -0.157 0.000 0.227 228 R C 2.050 178.223 176.300 -0.212 0.000 1.103 228 R CA 2.428 58.393 56.100 -0.224 0.000 0.983 228 R CB 0.020 30.083 30.300 -0.394 0.000 0.874 228 R HN 0.595 8.663 8.270 -0.154 0.110 0.451 229 G N -4.767 103.964 108.800 -0.115 0.000 3.453 229 G HA2 0.247 4.233 3.960 0.042 0.000 0.263 229 G HA3 0.247 4.433 3.960 0.376 0.000 0.263 229 G C -1.103 173.855 174.900 0.096 0.000 1.060 229 G CA -0.622 44.532 45.100 0.091 0.000 0.793 229 G HN -0.010 8.097 8.290 -0.063 0.146 0.532 230 A N -0.731 122.108 122.820 0.032 0.000 2.141 230 A HA 0.403 4.742 4.320 0.031 0.000 0.201 230 A C 0.234 177.818 177.584 0.001 0.000 1.344 230 A CA -0.271 51.778 52.037 0.019 0.000 0.971 230 A CB 1.161 20.166 19.000 0.007 0.000 1.035 230 A HN -0.237 7.725 8.150 -0.005 0.185 0.480 231 S N 0.000 115.692 115.700 -0.013 0.000 2.498 231 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 231 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 231 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 231 S HN 0.000 8.296 8.310 -0.023 0.000 0.517