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 2gqk_1_A DATA FIRST_RESID 129 DATA SEQUENCE SFTGKPLLGG PFSLTTHTGE RKTDKDYLGQ WLLIYFGFTH CPDVCPEELE DATA SEQUENCE KMIQVVDEID SITTLPDLTP LFISIDPERD TKEAIANYVK EFSPKLVGLT DATA SEQUENCE GTREEVDQVA RAYRVYYSPG PKDEDEDYIV DHTIIMYLIG PDGEFLDYFG DATA SEQUENCE QNKRKGEIAA SIATHMRPYR KKS 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 129 S HA 0.000 4.523 4.470 0.089 0.000 0.327 129 S C 0.000 174.686 174.600 0.143 0.000 1.055 129 S CA 0.000 58.251 58.200 0.085 0.000 1.107 129 S CB 0.000 63.237 63.200 0.062 0.000 0.593 130 F N 1.936 121.885 119.950 -0.003 0.000 2.480 130 F HA 0.441 4.966 4.527 -0.004 0.000 0.319 130 F C 0.076 175.874 175.800 -0.004 0.000 1.230 130 F CA 1.443 59.441 58.000 -0.004 0.000 1.285 130 F CB 1.337 40.334 39.000 -0.003 0.000 1.208 130 F HN 0.667 9.130 8.300 0.273 0.000 0.579 131 T N 0.218 114.240 114.554 -0.887 0.000 2.640 131 T HA 0.041 4.137 4.350 -0.425 0.000 0.268 131 T C -1.800 172.410 174.700 -0.817 0.000 1.406 131 T CA -0.059 61.676 62.100 -0.608 0.000 1.078 131 T CB 0.944 69.647 68.868 -0.275 0.000 1.923 131 T HN 0.065 7.044 8.240 -2.101 0.000 0.431 132 G N 0.920 109.461 108.800 -0.432 0.000 2.353 132 G HA2 -0.230 3.616 3.960 -0.191 0.000 0.294 132 G HA3 -0.230 3.536 3.960 -0.324 0.000 0.294 132 G C -0.754 174.006 174.900 -0.235 0.000 1.077 132 G CA 0.930 45.849 45.100 -0.301 0.000 1.098 132 G HN 0.082 8.192 8.290 -0.300 0.000 0.511 133 K N -0.563 119.732 120.400 -0.176 0.000 3.360 133 K HA 0.200 4.464 4.320 -0.095 0.000 0.179 133 K C -1.919 174.633 176.600 -0.080 0.000 1.034 133 K CA -1.184 55.030 56.287 -0.122 0.000 0.938 133 K CB 0.553 32.967 32.500 -0.145 0.000 0.696 133 K HN 0.122 8.270 8.250 -0.169 0.000 0.437 134 P HA 0.230 4.621 4.420 -0.048 0.000 0.274 134 P C -1.439 175.835 177.300 -0.042 0.000 1.246 134 P CA -0.342 62.727 63.100 -0.052 0.000 0.795 134 P CB 1.226 32.895 31.700 -0.051 0.000 1.006 135 L N -0.316 120.887 121.223 -0.033 0.000 2.381 135 L HA 0.221 4.541 4.340 -0.034 0.000 0.268 135 L C -0.761 176.094 176.870 -0.025 0.000 0.997 135 L CA -0.260 54.563 54.840 -0.028 0.000 0.818 135 L CB 1.660 43.709 42.059 -0.016 0.000 1.310 135 L HN -0.150 8.062 8.230 -0.030 0.000 0.416 136 L N 1.178 122.383 121.223 -0.030 0.000 3.217 136 L HA 0.256 4.584 4.340 -0.020 0.000 0.288 136 L C 0.161 177.023 176.870 -0.013 0.000 1.202 136 L CA -0.181 54.641 54.840 -0.030 0.000 1.027 136 L CB 0.722 42.748 42.059 -0.055 0.000 1.427 136 L HN 0.357 8.565 8.230 -0.038 0.000 0.600 137 G N -1.465 107.334 108.800 -0.001 0.000 2.481 137 G HA2 -0.203 3.784 3.960 0.046 0.000 0.230 137 G HA3 -0.203 3.955 3.960 0.066 -0.159 0.230 137 G C -0.599 174.267 174.900 -0.058 0.000 1.210 137 G CA -0.913 44.201 45.100 0.022 0.000 0.936 137 G HN -0.497 7.787 8.290 -0.010 0.000 0.583 138 G N 1.335 110.068 108.800 -0.112 0.000 2.857 138 G HA2 0.345 4.104 3.960 -0.334 0.000 0.326 138 G HA3 0.345 3.784 3.960 -0.867 0.000 0.326 138 G C -2.203 172.463 174.900 -0.390 0.000 0.950 138 G CA -1.887 42.958 45.100 -0.425 0.000 1.400 138 G HN -0.057 8.823 8.290 0.038 -0.566 0.473 139 P HA -0.031 4.257 4.420 -0.221 0.000 0.273 139 P C -1.833 175.369 177.300 -0.163 0.000 1.319 139 P CA -0.626 62.355 63.100 -0.199 0.000 0.885 139 P CB -0.469 31.142 31.700 -0.148 0.000 1.015 140 F N 3.833 123.685 119.950 -0.163 0.000 2.371 140 F HA 0.257 4.714 4.527 -0.117 0.000 0.329 140 F C -1.491 174.298 175.800 -0.019 0.000 1.107 140 F CA -1.849 56.096 58.000 -0.092 0.000 1.137 140 F CB 1.337 40.311 39.000 -0.044 0.000 1.214 140 F HN -0.594 7.590 8.300 -0.193 0.000 0.536 141 S N 0.363 116.181 115.700 0.197 0.000 2.672 141 S HA 0.415 5.120 4.470 0.083 -0.186 0.291 141 S C -1.909 172.841 174.600 0.249 0.000 1.145 141 S CA -1.033 57.255 58.200 0.146 0.000 1.013 141 S CB 1.930 65.141 63.200 0.018 0.000 1.017 141 S HN 0.114 8.570 8.310 0.243 0.000 0.487 142 L N 3.212 124.623 121.223 0.312 0.000 2.415 142 L HA 0.437 4.990 4.340 0.132 -0.134 0.256 142 L C -1.391 175.572 176.870 0.156 0.000 1.010 142 L CA -0.002 54.961 54.840 0.205 0.000 0.826 142 L CB 5.047 47.218 42.059 0.186 0.000 1.405 142 L HN 0.433 8.882 8.230 0.365 0.000 0.410 143 T N 3.345 117.956 114.554 0.094 0.000 2.795 143 T HA 0.469 4.969 4.350 0.051 -0.120 0.282 143 T C -0.100 174.644 174.700 0.075 0.000 0.980 143 T CA -0.119 62.017 62.100 0.061 0.000 1.012 143 T CB 1.052 69.938 68.868 0.029 0.000 0.936 143 T HN 0.825 9.101 8.240 0.077 0.011 0.457 144 T N 4.288 118.873 114.554 0.053 0.000 2.882 144 T HA 0.536 5.183 4.350 0.162 -0.199 0.287 144 T C 1.675 176.389 174.700 0.023 0.000 1.014 144 T CA -2.299 59.833 62.100 0.054 0.000 1.049 144 T CB 1.724 70.557 68.868 -0.058 0.000 1.001 144 T HN 0.855 8.999 8.240 0.021 0.109 0.525 145 H N 1.865 120.971 119.070 0.060 0.000 2.457 145 H HA -0.312 4.266 4.556 0.036 0.000 0.297 145 H C 0.649 176.000 175.328 0.037 0.000 1.092 145 H CA 2.658 58.735 56.048 0.048 0.000 1.309 145 H CB -0.645 29.156 29.762 0.065 0.000 1.382 145 H HN 0.340 8.853 8.280 0.389 0.000 0.535 146 T N -2.051 112.145 114.554 -0.596 0.000 3.023 146 T HA -0.137 4.062 4.350 -0.251 0.000 0.266 146 T C 0.643 175.250 174.700 -0.155 0.000 1.093 146 T CA 1.005 62.893 62.100 -0.354 0.000 1.129 146 T CB 0.565 69.200 68.868 -0.387 0.000 0.899 146 T HN -0.163 7.515 8.240 -0.882 0.032 0.491 147 G N 0.339 109.070 108.800 -0.116 0.000 2.213 147 G HA2 -0.406 3.531 3.960 -0.039 0.000 0.226 147 G HA3 -0.406 3.524 3.960 -0.050 0.000 0.226 147 G C -0.705 174.162 174.900 -0.055 0.000 0.992 147 G CA -0.346 44.718 45.100 -0.060 0.000 0.632 147 G HN -0.554 7.504 8.290 -0.138 0.150 0.511 148 E N 1.455 121.611 120.200 -0.074 0.000 2.404 148 E HA -0.048 4.269 4.350 -0.056 0.000 0.261 148 E C -1.129 175.443 176.600 -0.046 0.000 1.074 148 E CA -0.062 56.298 56.400 -0.067 0.000 0.917 148 E CB 1.356 31.001 29.700 -0.091 0.000 0.965 148 E HN -0.469 7.753 8.360 -0.104 0.076 0.433 149 R N 3.147 123.625 120.500 -0.037 0.000 2.621 149 R HA 0.536 5.033 4.340 0.022 -0.144 0.292 149 R C -1.133 175.149 176.300 -0.029 0.000 0.969 149 R CA -1.015 55.080 56.100 -0.008 0.000 0.887 149 R CB 2.508 32.808 30.300 -0.001 0.000 1.180 149 R HN 0.269 8.510 8.270 -0.048 0.000 0.450 150 K N 4.871 125.274 120.400 0.004 0.000 2.533 150 K HA 0.472 4.749 4.320 -0.071 0.000 0.284 150 K C -2.606 173.992 176.600 -0.003 0.000 1.025 150 K CA -1.283 54.976 56.287 -0.047 0.000 0.900 150 K CB 3.765 36.151 32.500 -0.190 0.000 1.519 150 K HN 0.633 8.933 8.250 0.085 0.000 0.432 151 T N -4.708 109.752 114.554 -0.157 0.000 2.883 151 T HA 0.587 4.451 4.350 -1.013 -0.122 0.284 151 T C 0.735 175.160 174.700 -0.459 0.000 1.041 151 T CA -2.721 59.058 62.100 -0.534 0.000 1.007 151 T CB 3.294 71.920 68.868 -0.402 0.000 1.220 151 T HN 0.069 8.477 8.240 -0.136 -0.250 0.552 152 D N 0.761 120.686 120.400 -0.793 0.000 2.117 152 D HA -0.345 4.395 4.640 0.166 0.000 0.197 152 D C 0.895 177.197 176.300 0.002 0.000 0.987 152 D CA 4.303 58.208 54.000 -0.159 0.000 0.829 152 D CB 0.299 41.077 40.800 -0.037 0.000 0.961 152 D HN 0.588 8.153 8.370 -1.342 0.000 0.460 153 K N -3.441 116.913 120.400 -0.077 0.000 2.555 153 K HA -0.144 4.177 4.320 0.002 0.000 0.193 153 K C 0.075 176.661 176.600 -0.023 0.000 1.032 153 K CA 1.577 57.844 56.287 -0.033 0.000 1.004 153 K CB -1.236 31.234 32.500 -0.050 0.000 0.804 153 K HN -0.147 8.003 8.250 -0.165 0.000 0.496 154 D N -2.696 117.688 120.400 -0.028 0.000 2.417 154 D HA 0.099 4.714 4.640 -0.042 0.000 0.207 154 D C -0.394 175.895 176.300 -0.019 0.000 1.075 154 D CA 1.001 54.974 54.000 -0.045 0.000 0.851 154 D CB 1.319 42.059 40.800 -0.101 0.000 0.976 154 D HN -0.276 7.864 8.370 -0.036 0.209 0.505 155 Y N 0.338 120.642 120.300 0.008 0.000 2.436 155 Y HA -0.197 4.391 4.550 0.064 0.000 0.288 155 Y C 0.343 176.270 175.900 0.045 0.000 1.112 155 Y CA 2.170 60.306 58.100 0.060 0.000 1.220 155 Y CB 1.100 39.642 38.460 0.137 0.000 1.073 155 Y HN -0.542 7.733 8.280 0.219 0.136 0.552 156 L N -3.554 117.782 121.223 0.189 0.000 2.483 156 L HA -0.461 3.941 4.340 0.103 0.000 0.275 156 L C 0.799 177.707 176.870 0.064 0.000 1.220 156 L CA 1.534 56.434 54.840 0.099 0.000 0.833 156 L CB 0.369 42.459 42.059 0.051 0.000 1.102 156 L HN -0.584 7.748 8.230 0.171 0.000 0.490 157 G N -1.375 107.441 108.800 0.028 0.000 2.901 157 G HA2 -0.076 3.884 3.960 0.001 0.000 0.194 157 G HA3 -0.076 3.906 3.960 0.037 0.000 0.194 157 G C -1.772 173.136 174.900 0.014 0.000 1.020 157 G CA 0.050 45.161 45.100 0.019 0.000 0.787 157 G HN 0.478 8.767 8.290 -0.001 0.000 0.477 158 Q N -0.442 119.380 119.800 0.036 0.000 2.456 158 Q HA 0.293 4.648 4.340 0.024 0.000 0.284 158 Q C -1.457 174.597 176.000 0.091 0.000 1.061 158 Q CA -1.876 53.968 55.803 0.069 0.000 0.799 158 Q CB 2.369 31.187 28.738 0.134 0.000 1.445 158 Q HN -0.614 7.694 8.270 0.063 0.000 0.411 159 W N -1.237 120.076 121.300 0.021 0.000 2.170 159 W HA -0.211 4.499 4.660 -0.032 -0.069 0.342 159 W C -0.660 175.843 176.519 -0.026 0.000 1.294 159 W CA 1.313 58.649 57.345 -0.016 0.000 1.246 159 W CB 0.468 29.911 29.460 -0.028 0.000 1.156 159 W HN 0.153 8.601 8.180 0.447 0.000 0.572 160 L N -2.466 118.867 121.223 0.182 0.000 2.319 160 L HA 0.928 5.516 4.340 0.021 -0.235 0.267 160 L C -0.791 176.082 176.870 0.006 0.000 1.011 160 L CA -2.372 52.488 54.840 0.032 0.000 0.818 160 L CB 3.110 45.118 42.059 -0.084 0.000 1.316 160 L HN -0.047 8.299 8.230 0.193 0.000 0.432 161 L N -0.738 120.441 121.223 -0.073 0.000 2.439 161 L HA 0.609 5.081 4.340 -0.107 -0.196 0.270 161 L C -1.451 175.315 176.870 -0.172 0.000 0.972 161 L CA -0.937 53.837 54.840 -0.110 0.000 0.836 161 L CB 3.707 45.707 42.059 -0.098 0.000 1.255 161 L HN -0.230 7.936 8.230 -0.107 0.000 0.404 162 I N 3.344 123.779 120.570 -0.225 0.000 2.377 162 I HA 0.672 4.819 4.170 -0.356 -0.191 0.293 162 I C -1.824 174.089 176.117 -0.339 0.000 0.987 162 I CA -1.520 59.562 61.300 -0.363 0.000 1.185 162 I CB 2.974 40.662 38.000 -0.521 0.000 1.341 162 I HN 0.023 8.123 8.210 -0.184 0.000 0.455 163 Y N 7.765 127.716 120.300 -0.581 0.000 2.504 163 Y HA 0.602 5.031 4.550 -0.511 -0.186 0.344 163 Y C -2.654 172.814 175.900 -0.720 0.000 1.023 163 Y CA -2.059 55.710 58.100 -0.552 0.000 1.020 163 Y CB 4.405 42.682 38.460 -0.305 0.000 1.282 163 Y HN -0.141 7.903 8.280 -0.393 0.000 0.454 164 F N 4.222 123.479 119.950 -1.153 0.000 2.350 164 F HA 0.410 4.572 4.527 -0.882 -0.164 0.365 164 F C -0.289 174.630 175.800 -1.469 0.000 1.122 164 F CA -1.293 56.080 58.000 -1.045 0.000 1.139 164 F CB -0.260 38.402 39.000 -0.562 0.000 1.220 164 F HN -0.122 7.582 8.300 -0.994 0.000 0.499 165 G N 1.188 109.224 108.800 -1.274 0.000 2.944 165 G HA2 0.069 3.234 3.960 -1.324 0.000 0.220 165 G HA3 0.069 3.486 3.960 -0.905 0.000 0.220 165 G C -1.549 172.841 174.900 -0.850 0.000 1.100 165 G CA -1.233 43.168 45.100 -1.165 0.000 0.780 165 G HN 0.275 7.836 8.290 -1.214 0.000 0.539 166 F N -1.425 118.106 119.950 -0.697 0.000 2.183 166 F HA -0.620 3.898 4.527 -0.313 -0.179 0.318 166 F C -0.590 175.124 175.800 -0.143 0.000 0.914 166 F CA 1.067 58.873 58.000 -0.323 0.000 0.912 166 F CB -0.371 38.539 39.000 -0.149 0.000 4.135 166 F HN -0.840 7.132 8.300 -0.547 0.000 0.137 167 T N 1.642 115.758 114.554 -0.730 0.000 2.564 167 T HA -0.408 3.612 4.350 -0.550 0.000 0.264 167 T C -0.259 174.168 174.700 -0.454 0.000 1.100 167 T CA 4.346 66.035 62.100 -0.685 0.000 1.171 167 T CB 0.402 68.667 68.868 -1.006 0.000 0.863 167 T HN 0.220 7.955 8.240 -1.654 -0.488 0.430 168 H N -6.819 112.301 119.070 0.082 0.000 3.770 168 H HA 0.183 4.510 4.556 -0.382 0.000 0.264 168 H C -1.437 174.118 175.328 0.377 0.000 1.164 168 H CA -1.199 54.813 56.048 -0.059 0.000 1.158 168 H CB 1.717 31.296 29.762 -0.306 0.000 1.653 168 H HN 0.003 8.462 8.280 0.298 0.000 0.795 169 C N 0.823 120.500 119.300 0.627 0.000 2.585 169 C HA 0.262 4.947 4.460 0.374 0.000 0.406 169 C C -1.098 174.165 174.990 0.455 0.000 1.312 169 C CA -2.993 56.286 59.018 0.434 0.000 1.924 169 C CB -0.261 27.581 27.740 0.169 0.000 2.578 169 C HN 0.168 8.892 8.230 0.824 0.000 0.580 170 P HA 0.298 5.108 4.420 0.478 -0.103 0.291 170 P C -1.816 175.654 177.300 0.282 0.000 1.341 170 P CA 0.882 64.195 63.100 0.354 0.000 0.999 170 P CB 0.764 32.623 31.700 0.264 0.000 1.501 171 D N -1.844 118.709 120.400 0.255 0.000 3.099 171 D HA -0.057 4.674 4.640 0.151 0.000 0.291 171 D C 1.093 177.500 176.300 0.179 0.000 1.209 171 D CA 0.498 54.603 54.000 0.175 0.000 1.032 171 D CB -1.013 39.857 40.800 0.118 0.000 1.324 171 D HN 0.088 8.621 8.370 0.273 0.000 0.440 172 V N 0.948 120.985 119.914 0.205 0.000 2.667 172 V HA -0.181 4.022 4.120 0.139 0.000 0.252 172 V C 1.493 177.761 176.094 0.291 0.000 1.065 172 V CA 2.568 64.993 62.300 0.209 0.000 1.083 172 V CB -0.161 31.763 31.823 0.168 0.000 0.692 172 V HN -0.279 8.028 8.190 0.196 0.000 0.468 173 C N -0.137 119.424 119.300 0.435 0.000 2.413 173 C HA -0.047 4.674 4.460 0.435 0.000 0.277 173 C C -0.302 174.773 174.990 0.141 0.000 1.228 173 C CA 4.776 64.046 59.018 0.419 0.000 1.731 173 C CB -2.951 25.182 27.740 0.655 0.000 2.042 173 C HN 0.501 9.037 8.230 0.510 0.000 0.468 174 P HA -0.183 4.297 4.420 0.099 0.000 0.221 174 P C 1.570 178.893 177.300 0.038 0.000 1.150 174 P CA 2.671 65.854 63.100 0.137 0.000 0.800 174 P CB -0.891 30.934 31.700 0.208 0.000 0.787 175 E N -0.733 119.495 120.200 0.046 0.000 2.106 175 E HA -0.275 4.081 4.350 0.011 0.000 0.192 175 E C 2.931 179.503 176.600 -0.046 0.000 0.984 175 E CA 3.037 59.445 56.400 0.013 0.000 0.806 175 E CB -0.389 29.336 29.700 0.041 0.000 0.750 175 E HN -0.598 7.819 8.360 0.094 0.000 0.458 176 E N 0.287 120.422 120.200 -0.108 0.000 2.072 176 E HA -0.202 4.038 4.350 -0.184 0.000 0.190 176 E C 2.262 178.677 176.600 -0.307 0.000 0.982 176 E CA 2.848 59.091 56.400 -0.261 0.000 0.803 176 E CB 0.113 29.471 29.700 -0.570 0.000 0.755 176 E HN 0.200 8.526 8.360 -0.056 0.000 0.453 177 L N -1.545 119.475 121.223 -0.337 0.000 2.395 177 L HA -0.240 3.884 4.340 -0.360 0.000 0.218 177 L C 1.813 178.566 176.870 -0.196 0.000 1.130 177 L CA 2.880 57.493 54.840 -0.378 0.000 0.826 177 L CB -0.466 41.121 42.059 -0.787 0.000 0.941 177 L HN 0.653 8.593 8.230 -0.303 0.108 0.451 178 E N 0.014 120.151 120.200 -0.106 0.000 2.038 178 E HA -0.435 3.900 4.350 -0.024 0.000 0.195 178 E C 2.320 178.881 176.600 -0.065 0.000 1.000 178 E CA 3.672 60.042 56.400 -0.050 0.000 0.803 178 E CB -0.617 29.069 29.700 -0.024 0.000 0.750 178 E HN 0.290 8.489 8.360 -0.099 0.102 0.448 179 K N -2.120 118.231 120.400 -0.081 0.000 2.032 179 K HA -0.291 3.995 4.320 -0.058 0.000 0.209 179 K C 2.919 179.467 176.600 -0.085 0.000 1.048 179 K CA 2.940 59.182 56.287 -0.074 0.000 0.927 179 K CB -0.205 32.255 32.500 -0.067 0.000 0.712 179 K HN -0.786 7.410 8.250 -0.091 0.000 0.441 180 M N -1.222 118.304 119.600 -0.123 0.000 2.067 180 M HA -0.445 3.975 4.480 -0.100 0.000 0.260 180 M C 2.056 178.305 176.300 -0.085 0.000 1.069 180 M CA 4.279 59.508 55.300 -0.118 0.000 1.117 180 M CB 0.193 32.693 32.600 -0.167 0.000 1.334 180 M HN -0.409 7.783 8.290 -0.163 0.000 0.407 181 I N -0.952 119.573 120.570 -0.075 0.000 2.286 181 I HA -0.361 3.792 4.170 -0.028 0.000 0.245 181 I C 2.247 178.348 176.117 -0.027 0.000 1.104 181 I CA 1.835 63.115 61.300 -0.034 0.000 1.397 181 I CB -1.500 36.501 38.000 0.002 0.000 1.072 181 I HN 0.509 8.559 8.210 -0.091 0.106 0.417 182 Q N -1.262 118.519 119.800 -0.032 0.000 2.291 182 Q HA -0.284 4.043 4.340 -0.022 0.000 0.205 182 Q C 2.948 178.924 176.000 -0.040 0.000 0.970 182 Q CA 3.253 59.038 55.803 -0.030 0.000 0.876 182 Q CB -0.261 28.459 28.738 -0.030 0.000 0.935 182 Q HN -0.426 7.821 8.270 -0.037 0.000 0.455 183 V N -0.225 119.658 119.914 -0.053 0.000 2.346 183 V HA -0.275 3.805 4.120 -0.066 0.000 0.244 183 V C 1.972 178.027 176.094 -0.065 0.000 1.037 183 V CA 3.463 65.723 62.300 -0.067 0.000 1.029 183 V CB 0.384 32.159 31.823 -0.080 0.000 0.663 183 V HN -0.762 7.259 8.190 -0.056 0.136 0.454 184 V N -2.406 117.477 119.914 -0.053 0.000 3.041 184 V HA -0.352 3.737 4.120 -0.052 0.000 0.260 184 V C 1.092 177.174 176.094 -0.019 0.000 1.105 184 V CA 3.147 65.424 62.300 -0.038 0.000 1.125 184 V CB -1.231 30.579 31.823 -0.022 0.000 0.730 184 V HN 0.236 8.395 8.190 -0.051 0.000 0.479 185 D N 1.349 121.738 120.400 -0.018 0.000 2.077 185 D HA -0.373 4.265 4.640 -0.003 0.000 0.196 185 D C 1.356 177.646 176.300 -0.017 0.000 0.986 185 D CA 4.833 58.826 54.000 -0.011 0.000 0.829 185 D CB 0.225 41.019 40.800 -0.011 0.000 0.983 185 D HN 0.132 8.469 8.370 -0.023 0.019 0.453 186 E N 0.076 120.259 120.200 -0.029 0.000 2.118 186 E HA -0.331 4.005 4.350 -0.025 0.000 0.195 186 E C 2.510 179.089 176.600 -0.035 0.000 0.992 186 E CA 2.809 59.189 56.400 -0.033 0.000 0.804 186 E CB -0.087 29.586 29.700 -0.044 0.000 0.741 186 E HN -0.719 7.622 8.360 -0.032 0.000 0.458 187 I N -2.208 118.334 120.570 -0.046 0.000 2.546 187 I HA -0.361 3.779 4.170 -0.050 0.000 0.255 187 I C 0.753 176.863 176.117 -0.011 0.000 1.163 187 I CA 3.012 64.284 61.300 -0.047 0.000 1.457 187 I CB 0.145 38.093 38.000 -0.085 0.000 1.092 187 I HN -0.045 8.133 8.210 -0.052 0.000 0.434 188 D N -0.782 119.617 120.400 -0.002 0.000 2.123 188 D HA -0.254 4.400 4.640 0.024 0.000 0.200 188 D C 2.039 178.345 176.300 0.010 0.000 0.976 188 D CA 3.531 57.539 54.000 0.013 0.000 0.831 188 D CB 0.351 41.160 40.800 0.015 0.000 0.974 188 D HN -0.674 7.556 8.370 -0.010 0.135 0.469 189 S N -0.243 115.458 115.700 0.002 0.000 2.428 189 S HA -0.114 4.359 4.470 0.005 0.000 0.230 189 S C 1.524 176.125 174.600 0.001 0.000 1.014 189 S CA 2.675 60.876 58.200 0.001 0.000 0.957 189 S CB 0.112 63.309 63.200 -0.004 0.000 0.784 189 S HN 0.180 8.488 8.310 -0.004 0.000 0.499 190 I N 3.612 124.181 120.570 -0.002 0.000 2.781 190 I HA 0.189 4.361 4.170 0.003 0.000 0.303 190 I C -0.832 175.292 176.117 0.011 0.000 1.161 190 I CA -2.712 58.588 61.300 0.000 0.000 1.341 190 I CB -3.429 34.566 38.000 -0.009 0.000 1.585 190 I HN 0.087 8.293 8.210 -0.007 0.000 0.567 191 T N 2.152 116.716 114.554 0.017 0.000 3.219 191 T HA -0.143 4.337 4.350 0.033 -0.110 0.264 191 T C 0.864 175.585 174.700 0.035 0.000 1.178 191 T CA 2.328 64.445 62.100 0.028 0.000 1.057 191 T CB -0.419 68.465 68.868 0.026 0.000 0.919 191 T HN -0.535 7.630 8.240 0.014 0.083 0.545 192 T N 2.147 116.720 114.554 0.032 0.000 2.962 192 T HA -0.129 4.245 4.350 0.040 0.000 0.270 192 T C -0.230 174.503 174.700 0.056 0.000 1.088 192 T CA 2.696 64.820 62.100 0.039 0.000 1.127 192 T CB 0.173 69.060 68.868 0.031 0.000 0.883 192 T HN -0.179 7.953 8.240 0.025 0.122 0.493 193 L N 1.502 122.759 121.223 0.056 0.000 2.325 193 L HA 0.328 4.736 4.340 0.113 0.000 0.279 193 L C -2.163 174.772 176.870 0.108 0.000 1.054 193 L CA -2.520 52.371 54.840 0.085 0.000 0.804 193 L CB 0.191 42.277 42.059 0.044 0.000 1.200 193 L HN -0.292 7.811 8.230 0.040 0.151 0.436 194 P HA 0.066 4.565 4.420 0.132 0.000 0.276 194 P C -1.078 176.360 177.300 0.229 0.000 1.252 194 P CA -0.658 62.554 63.100 0.186 0.000 0.802 194 P CB 0.914 32.736 31.700 0.203 0.000 1.035 195 D N -0.929 119.584 120.400 0.188 0.000 2.478 195 D HA -0.199 4.511 4.640 0.116 0.000 0.234 195 D C -1.083 175.366 176.300 0.248 0.000 1.154 195 D CA 1.119 55.220 54.000 0.168 0.000 0.874 195 D CB 0.860 41.740 40.800 0.134 0.000 1.198 195 D HN 0.051 8.510 8.370 0.149 0.000 0.455 196 L N 3.412 124.720 121.223 0.143 0.000 2.319 196 L HA 0.344 5.040 4.340 0.255 -0.203 0.281 196 L C -0.957 175.972 176.870 0.099 0.000 1.005 196 L CA -1.155 53.767 54.840 0.137 0.000 0.828 196 L CB 2.020 44.078 42.059 -0.002 0.000 1.227 196 L HN 0.301 8.584 8.230 0.088 0.000 0.415 197 T N 9.094 123.721 114.554 0.122 0.000 2.762 197 T HA 0.564 4.976 4.350 0.102 0.000 0.303 197 T C -1.749 172.985 174.700 0.056 0.000 0.977 197 T CA -2.086 60.080 62.100 0.110 0.000 0.961 197 T CB 0.305 69.276 68.868 0.171 0.000 0.944 197 T HN 0.515 8.850 8.240 0.157 0.000 0.481 198 P HA 0.210 4.716 4.420 -0.042 -0.111 0.276 198 P C -1.637 175.673 177.300 0.018 0.000 1.244 198 P CA -0.806 62.291 63.100 -0.005 0.000 0.801 198 P CB 1.175 32.867 31.700 -0.013 0.000 1.006 199 L N -5.965 115.242 121.223 -0.027 0.000 2.482 199 L HA 0.709 5.343 4.340 0.118 -0.223 0.263 199 L C -2.199 174.688 176.870 0.028 0.000 0.957 199 L CA -0.691 54.159 54.840 0.016 0.000 0.836 199 L CB 3.824 45.844 42.059 -0.065 0.000 1.324 199 L HN 0.544 8.726 8.230 -0.079 0.000 0.406 200 F N 4.785 124.707 119.950 -0.047 0.000 2.404 200 F HA 0.463 4.985 4.527 -0.009 0.000 0.354 200 F C -2.258 173.493 175.800 -0.082 0.000 1.122 200 F CA -1.785 56.199 58.000 -0.026 0.000 1.080 200 F CB 2.978 42.008 39.000 0.049 0.000 1.131 200 F HN 0.725 9.197 8.300 0.288 0.000 0.471 201 I N 8.145 128.379 120.570 -0.559 0.000 2.321 201 I HA 0.224 4.255 4.170 -0.232 0.000 0.291 201 I C -1.110 174.721 176.117 -0.477 0.000 0.998 201 I CA -2.792 58.256 61.300 -0.420 0.000 1.227 201 I CB -0.375 37.364 38.000 -0.435 0.000 1.368 201 I HN 0.853 8.626 8.210 -0.729 0.000 0.466 202 S N 5.157 120.691 115.700 -0.276 0.000 2.601 202 S HA 0.056 4.312 4.470 -0.357 0.000 0.271 202 S C -0.175 174.268 174.600 -0.261 0.000 1.305 202 S CA -0.421 57.606 58.200 -0.288 0.000 1.022 202 S CB 1.264 64.313 63.200 -0.252 0.000 0.940 202 S HN -0.031 8.182 8.310 -0.162 0.000 0.525 203 I N -4.087 116.280 120.570 -0.339 0.000 3.817 203 I HA 0.365 4.300 4.170 -0.391 0.000 0.325 203 I C -2.026 173.847 176.117 -0.406 0.000 1.550 203 I CA -1.098 59.927 61.300 -0.459 0.000 1.100 203 I CB -0.048 37.503 38.000 -0.749 0.000 1.216 203 I HN -0.002 7.985 8.210 -0.373 0.000 0.481 204 D N -2.191 118.022 120.400 -0.312 0.000 2.474 204 D HA 0.359 4.913 4.640 -0.142 0.000 0.234 204 D C -2.159 173.978 176.300 -0.272 0.000 1.323 204 D CA -1.339 52.497 54.000 -0.273 0.000 0.915 204 D CB 1.041 41.590 40.800 -0.418 0.000 1.487 204 D HN -0.824 7.282 8.370 -0.328 0.067 0.524 205 P HA 0.363 4.684 4.420 -0.165 0.000 0.252 205 P C 1.058 178.286 177.300 -0.121 0.000 1.211 205 P CA 0.348 63.365 63.100 -0.138 0.000 0.824 205 P CB 0.927 32.574 31.700 -0.089 0.000 1.077 206 E N 0.777 120.911 120.200 -0.109 0.000 2.533 206 E HA -0.114 4.182 4.350 -0.090 0.000 0.201 206 E C 0.099 176.625 176.600 -0.123 0.000 1.097 206 E CA 1.429 57.765 56.400 -0.108 0.000 0.887 206 E CB -0.708 28.922 29.700 -0.116 0.000 0.855 206 E HN 0.657 8.960 8.360 -0.094 0.000 0.540 207 R N -5.218 115.201 120.500 -0.135 0.000 2.486 207 R HA 0.177 4.462 4.340 -0.091 0.000 0.388 207 R C -1.004 175.221 176.300 -0.126 0.000 0.810 207 R CA -0.538 55.492 56.100 -0.118 0.000 1.057 207 R CB -0.442 29.802 30.300 -0.094 0.000 1.670 207 R HN -0.236 7.840 8.270 -0.161 0.097 0.551 208 D N -0.855 119.462 120.400 -0.139 0.000 2.692 208 D HA 0.239 4.836 4.640 -0.072 0.000 0.303 208 D C -1.672 174.578 176.300 -0.084 0.000 1.278 208 D CA 0.019 53.942 54.000 -0.129 0.000 0.852 208 D CB 2.459 43.096 40.800 -0.271 0.000 1.375 208 D HN -0.515 7.776 8.370 -0.132 0.000 0.453 209 T N 0.989 115.513 114.554 -0.049 0.000 2.916 209 T HA 0.352 4.689 4.350 -0.022 0.000 0.305 209 T C -0.652 174.056 174.700 0.013 0.000 1.119 209 T CA -0.708 61.385 62.100 -0.012 0.000 1.008 209 T CB 3.133 72.006 68.868 0.008 0.000 1.129 209 T HN -0.415 7.799 8.240 -0.043 0.000 0.480 210 K N 3.126 123.542 120.400 0.027 0.000 2.074 210 K HA -0.480 3.890 4.320 0.083 0.000 0.209 210 K C 1.939 178.601 176.600 0.103 0.000 1.048 210 K CA 4.231 60.560 56.287 0.070 0.000 0.926 210 K CB -0.127 32.408 32.500 0.058 0.000 0.713 210 K HN 0.569 8.828 8.250 0.015 0.000 0.444 211 E N -2.637 117.610 120.200 0.077 0.000 2.150 211 E HA -0.258 4.151 4.350 0.098 0.000 0.193 211 E C 2.042 178.691 176.600 0.083 0.000 0.985 211 E CA 3.172 59.619 56.400 0.079 0.000 0.814 211 E CB -0.871 28.860 29.700 0.052 0.000 0.752 211 E HN 0.460 8.853 8.360 0.056 0.000 0.466 212 A N -0.793 122.082 122.820 0.092 0.000 2.016 212 A HA -0.112 4.261 4.320 0.089 0.000 0.217 212 A C 2.430 180.153 177.584 0.233 0.000 1.162 212 A CA 2.496 54.615 52.037 0.136 0.000 0.662 212 A CB -0.716 18.388 19.000 0.173 0.000 0.812 212 A HN -0.484 7.619 8.150 0.077 0.093 0.450 213 I N 0.042 120.704 120.570 0.155 0.000 2.202 213 I HA -0.497 3.767 4.170 0.156 0.000 0.242 213 I C 1.656 177.817 176.117 0.074 0.000 1.091 213 I CA 4.003 65.373 61.300 0.117 0.000 1.368 213 I CB -0.215 37.823 38.000 0.063 0.000 1.058 213 I HN 0.081 8.350 8.210 0.098 0.000 0.410 214 A N -0.355 122.507 122.820 0.071 0.000 1.940 214 A HA -0.420 3.759 4.320 -0.235 0.000 0.219 214 A C 1.894 179.468 177.584 -0.016 0.000 1.176 214 A CA 3.383 55.425 52.037 0.008 0.000 0.631 214 A CB -0.892 18.212 19.000 0.174 0.000 0.814 214 A HN 0.575 8.684 8.150 0.126 0.116 0.446 215 N N -1.015 117.705 118.700 0.033 0.000 2.025 215 N HA -0.341 4.377 4.740 -0.036 0.000 0.194 215 N C 2.069 177.550 175.510 -0.048 0.000 1.044 215 N CA 3.867 56.917 53.050 0.000 0.000 0.851 215 N CB -0.047 38.455 38.487 0.024 0.000 1.036 215 N HN -0.448 7.974 8.380 0.069 0.000 0.422 216 Y N -0.136 120.035 120.300 -0.216 0.000 2.151 216 Y HA -0.348 3.870 4.550 -0.553 0.000 0.284 216 Y C 2.475 178.142 175.900 -0.388 0.000 1.166 216 Y CA 3.307 61.187 58.100 -0.367 0.000 1.163 216 Y CB -0.274 38.083 38.460 -0.172 0.000 0.974 216 Y HN -0.842 7.625 8.280 0.311 0.000 0.511 217 V N -0.965 118.897 119.914 -0.086 0.000 2.255 217 V HA -0.588 3.538 4.120 0.011 0.000 0.247 217 V C 1.834 177.864 176.094 -0.107 0.000 1.051 217 V CA 4.846 67.072 62.300 -0.123 0.000 1.018 217 V CB -0.530 31.042 31.823 -0.419 0.000 0.641 217 V HN 0.440 8.602 8.190 -0.047 0.000 0.445 218 K N -1.475 118.848 120.400 -0.128 0.000 2.288 218 K HA -0.257 4.032 4.320 -0.052 0.000 0.201 218 K C 2.524 179.031 176.600 -0.155 0.000 1.048 218 K CA 2.060 58.290 56.287 -0.095 0.000 0.956 218 K CB -0.989 31.477 32.500 -0.057 0.000 0.746 218 K HN -0.135 8.038 8.250 -0.129 0.000 0.461 219 E N -0.902 119.115 120.200 -0.305 0.000 2.204 219 E HA -0.209 3.957 4.350 -0.306 0.000 0.194 219 E C 1.485 177.830 176.600 -0.425 0.000 0.989 219 E CA 2.447 58.577 56.400 -0.450 0.000 0.824 219 E CB -0.250 29.002 29.700 -0.746 0.000 0.756 219 E HN -0.220 7.834 8.360 -0.332 0.107 0.477 220 F N -1.728 118.135 119.950 -0.145 0.000 2.243 220 F HA 0.098 4.555 4.527 -0.117 0.000 0.287 220 F C 0.333 176.086 175.800 -0.078 0.000 1.067 220 F CA 1.165 59.093 58.000 -0.120 0.000 1.304 220 F CB 1.173 40.088 39.000 -0.141 0.000 1.087 220 F HN -0.538 7.460 8.300 -0.308 0.118 0.513 221 S N -5.003 110.768 115.700 0.118 0.000 2.614 221 S HA 0.269 4.760 4.470 0.036 0.000 0.280 221 S C -2.205 172.427 174.600 0.053 0.000 1.111 221 S CA -1.234 57.003 58.200 0.062 0.000 0.847 221 S CB -0.004 63.233 63.200 0.061 0.000 1.079 221 S HN -0.083 8.292 8.310 0.108 0.000 0.452 222 P HA -0.075 4.384 4.420 0.064 0.000 0.226 222 P C -0.496 176.857 177.300 0.088 0.000 1.153 222 P CA 1.526 64.663 63.100 0.062 0.000 0.777 222 P CB 0.267 31.998 31.700 0.051 0.000 0.794 223 K N -6.219 114.230 120.400 0.082 0.000 2.404 223 K HA 0.028 4.416 4.320 0.113 0.000 0.194 223 K C -0.930 175.736 176.600 0.110 0.000 1.023 223 K CA -0.417 55.928 56.287 0.096 0.000 1.094 223 K CB -0.729 31.818 32.500 0.077 0.000 0.841 223 K HN -0.242 8.003 8.250 0.067 0.045 0.523 224 L N 0.946 122.231 121.223 0.103 0.000 2.349 224 L HA 0.205 4.801 4.340 0.102 -0.194 0.275 224 L C -0.613 176.349 176.870 0.154 0.000 1.115 224 L CA -0.649 54.257 54.840 0.110 0.000 0.820 224 L CB 0.782 42.900 42.059 0.098 0.000 1.135 224 L HN -0.622 7.486 8.230 0.094 0.178 0.445 225 V N 4.527 124.563 119.914 0.203 0.000 2.417 225 V HA 0.227 4.602 4.120 0.425 0.000 0.291 225 V C -1.510 174.757 176.094 0.288 0.000 1.024 225 V CA -1.751 60.742 62.300 0.321 0.000 0.861 225 V CB 1.797 33.860 31.823 0.401 0.000 0.985 225 V HN 0.759 8.944 8.190 0.173 0.109 0.436 226 G N 5.666 114.654 108.800 0.313 0.000 2.322 226 G HA2 0.605 4.756 3.960 0.319 0.000 0.309 226 G HA3 0.605 4.646 3.960 0.135 0.000 0.309 226 G C -2.208 172.886 174.900 0.324 0.000 1.121 226 G CA -0.924 44.342 45.100 0.277 0.000 0.886 226 G HN 0.079 8.632 8.290 0.438 0.000 0.447 227 L N 4.686 126.042 121.223 0.221 0.000 2.362 227 L HA 0.941 5.559 4.340 0.158 -0.183 0.271 227 L C -0.906 175.996 176.870 0.053 0.000 1.002 227 L CA -1.433 53.487 54.840 0.133 0.000 0.818 227 L CB 3.051 45.155 42.059 0.076 0.000 1.298 227 L HN 0.510 8.883 8.230 0.238 0.000 0.420 228 T N -0.213 114.361 114.554 0.033 0.000 2.618 228 T HA 0.315 4.629 4.350 -0.059 0.000 0.293 228 T C -1.873 172.826 174.700 -0.002 0.000 1.093 228 T CA -2.455 59.632 62.100 -0.021 0.000 1.061 228 T CB 1.381 70.223 68.868 -0.043 0.000 1.498 228 T HN 0.700 8.979 8.240 0.064 0.000 0.494 229 G N -0.929 107.858 108.800 -0.021 0.000 2.619 229 G HA2 0.252 4.201 3.960 0.003 0.000 0.146 229 G HA3 0.252 4.310 3.960 0.007 -0.094 0.146 229 G C -2.445 172.443 174.900 -0.020 0.000 1.192 229 G CA 0.331 45.427 45.100 -0.006 0.000 1.063 229 G HN 0.012 8.273 8.290 -0.048 0.000 0.538 230 T N 0.436 114.983 114.554 -0.012 0.000 2.824 230 T HA 0.299 4.635 4.350 -0.024 0.000 0.277 230 T C 1.066 175.757 174.700 -0.016 0.000 0.975 230 T CA -1.696 60.395 62.100 -0.016 0.000 0.966 230 T CB 2.221 71.083 68.868 -0.010 0.000 1.054 230 T HN -0.207 8.294 8.240 -0.003 -0.263 0.533 231 R N 2.230 122.722 120.500 -0.014 0.000 2.159 231 R HA -0.356 3.975 4.340 -0.014 0.000 0.237 231 R C 1.725 178.027 176.300 0.004 0.000 1.131 231 R CA 3.504 59.601 56.100 -0.006 0.000 0.982 231 R CB -0.010 30.291 30.300 0.001 0.000 0.868 231 R HN 0.632 8.894 8.270 -0.013 0.000 0.453 232 E N -2.373 117.829 120.200 0.004 0.000 2.208 232 E HA -0.199 4.157 4.350 0.009 0.000 0.193 232 E C 1.978 178.584 176.600 0.011 0.000 0.988 232 E CA 3.121 59.525 56.400 0.007 0.000 0.828 232 E CB -0.578 29.124 29.700 0.004 0.000 0.763 232 E HN 0.226 8.573 8.360 0.000 0.013 0.478 233 E N 1.156 121.363 120.200 0.012 0.000 2.076 233 E HA -0.225 4.147 4.350 0.037 0.000 0.190 233 E C 2.129 178.743 176.600 0.024 0.000 0.979 233 E CA 2.645 59.062 56.400 0.028 0.000 0.807 233 E CB 0.286 30.006 29.700 0.033 0.000 0.761 233 E HN -0.411 7.833 8.360 0.005 0.120 0.454 234 V N -1.169 118.744 119.914 -0.002 0.000 2.568 234 V HA -0.404 3.693 4.120 -0.039 0.000 0.253 234 V C 1.679 177.776 176.094 0.005 0.000 1.072 234 V CA 4.184 66.470 62.300 -0.024 0.000 1.084 234 V CB -0.756 31.035 31.823 -0.053 0.000 0.676 234 V HN -0.078 8.107 8.190 -0.009 0.000 0.469 235 D N -0.724 119.688 120.400 0.019 0.000 2.162 235 D HA -0.152 4.513 4.640 0.041 0.000 0.203 235 D C 1.938 178.247 176.300 0.016 0.000 0.967 235 D CA 2.776 56.791 54.000 0.026 0.000 0.840 235 D CB 0.092 40.904 40.800 0.021 0.000 0.972 235 D HN -0.272 7.903 8.370 0.014 0.204 0.482 236 Q N 0.633 120.443 119.800 0.017 0.000 2.135 236 Q HA -0.303 4.034 4.340 -0.004 0.000 0.204 236 Q C 2.481 178.492 176.000 0.017 0.000 0.981 236 Q CA 2.623 58.435 55.803 0.015 0.000 0.856 236 Q CB -0.638 28.119 28.738 0.032 0.000 0.902 236 Q HN -0.061 8.105 8.270 0.018 0.115 0.425 237 V N -0.698 119.241 119.914 0.042 0.000 2.252 237 V HA -0.592 3.579 4.120 0.086 0.000 0.249 237 V C 1.309 177.408 176.094 0.008 0.000 1.056 237 V CA 4.638 66.970 62.300 0.054 0.000 1.022 237 V CB -0.318 31.540 31.823 0.058 0.000 0.641 237 V HN -0.208 8.004 8.190 0.044 0.005 0.445 238 A N -2.549 120.274 122.820 0.005 0.000 1.968 238 A HA -0.264 4.177 4.320 0.005 -0.117 0.217 238 A C 2.109 179.685 177.584 -0.013 0.000 1.169 238 A CA 2.639 54.680 52.037 0.007 0.000 0.638 238 A CB -0.498 18.524 19.000 0.037 0.000 0.812 238 A HN -0.551 7.509 8.150 0.016 0.100 0.446 239 R N -2.265 118.218 120.500 -0.028 0.000 2.092 239 R HA -0.250 4.067 4.340 -0.038 0.000 0.231 239 R C 1.645 177.881 176.300 -0.107 0.000 1.119 239 R CA 2.424 58.494 56.100 -0.050 0.000 0.970 239 R CB -0.252 30.023 30.300 -0.042 0.000 0.864 239 R HN -0.074 8.186 8.270 -0.017 0.000 0.440 240 A N -0.545 122.172 122.820 -0.171 0.000 2.099 240 A HA -0.050 4.046 4.320 -0.373 0.000 0.206 240 A C 1.828 179.171 177.584 -0.401 0.000 1.464 240 A CA 1.682 53.480 52.037 -0.399 0.000 0.603 240 A CB -0.064 18.607 19.000 -0.548 0.000 1.056 240 A HN -0.122 7.870 8.150 -0.121 0.085 0.492 241 Y N -1.127 119.126 120.300 -0.077 0.000 2.581 241 Y HA 0.015 4.469 4.550 -0.161 0.000 0.346 241 Y C 0.434 176.333 175.900 -0.003 0.000 1.147 241 Y CA -0.803 57.214 58.100 -0.139 0.000 1.353 241 Y CB -2.501 35.700 38.460 -0.433 0.000 1.187 241 Y HN -0.060 7.949 8.280 -0.452 0.000 0.505 242 R N -1.035 119.512 120.500 0.078 0.000 1.384 242 R HA -0.474 3.998 4.340 0.045 -0.105 0.053 242 R C -0.270 176.087 176.300 0.095 0.000 0.951 242 R CA 1.624 57.779 56.100 0.092 0.000 1.970 242 R CB -1.164 29.220 30.300 0.140 0.000 0.294 242 R HN -0.126 8.016 8.270 -0.007 0.124 0.723 243 V N -2.290 117.692 119.914 0.114 0.000 3.692 243 V HA -0.365 3.647 4.120 -0.181 0.000 0.526 243 V C -1.098 175.070 176.094 0.123 0.000 0.682 243 V CA 1.456 63.733 62.300 -0.037 0.000 2.085 243 V CB 0.133 31.857 31.823 -0.165 0.000 2.493 243 V HN 0.170 8.379 8.190 0.185 0.092 0.516 244 Y N -0.369 119.899 120.300 -0.054 0.000 3.099 244 Y HA 0.124 4.573 4.550 -0.167 0.000 0.238 244 Y C -1.965 173.879 175.900 -0.093 0.000 1.028 244 Y CA -1.856 56.190 58.100 -0.090 0.000 1.187 244 Y CB -0.211 38.234 38.460 -0.025 0.000 1.255 244 Y HN -0.073 7.970 8.280 -0.395 0.000 0.666 245 Y N -1.901 118.281 120.300 -0.197 0.000 2.459 245 Y HA -0.078 4.385 4.550 -0.146 0.000 0.349 245 Y C -0.282 175.600 175.900 -0.031 0.000 1.266 245 Y CA -0.867 57.147 58.100 -0.143 0.000 1.483 245 Y CB 0.641 38.985 38.460 -0.193 0.000 1.362 245 Y HN -0.590 7.667 8.280 -0.039 0.000 0.628 246 S N 1.986 117.763 115.700 0.127 0.000 2.466 246 S HA 0.393 4.838 4.470 -0.040 0.000 0.313 246 S C -2.110 172.533 174.600 0.072 0.000 1.078 246 S CA -2.325 55.895 58.200 0.034 0.000 1.115 246 S CB 0.359 63.583 63.200 0.040 0.000 1.006 246 S HN 0.367 8.716 8.310 0.233 0.101 0.487 247 P HA -0.007 4.533 4.420 0.199 0.000 0.273 247 P C -1.001 176.303 177.300 0.007 0.000 1.319 247 P CA -0.391 62.748 63.100 0.064 0.000 0.885 247 P CB -0.177 31.525 31.700 0.003 0.000 1.015 248 G N 3.562 112.367 108.800 0.008 0.000 3.428 248 G HA2 0.287 4.193 3.960 -0.090 0.000 0.344 248 G HA3 0.287 4.394 3.960 -0.059 -0.183 0.344 248 G C -2.328 172.459 174.900 -0.189 0.000 1.256 248 G CA -2.525 42.530 45.100 -0.074 0.000 1.209 248 G HN -0.287 8.048 8.290 0.075 0.000 0.470 249 P HA 0.164 3.523 4.420 -1.768 0.000 0.274 249 P C -1.064 175.874 177.300 -0.604 0.000 1.256 249 P CA -0.877 61.611 63.100 -1.020 0.000 0.795 249 P CB 1.719 32.846 31.700 -0.955 0.000 1.038 250 K N -0.218 119.822 120.400 -0.600 0.000 2.431 250 K HA 0.132 4.376 4.320 -0.128 0.000 0.213 250 K C -0.127 176.463 176.600 -0.017 0.000 1.258 250 K CA -0.435 55.772 56.287 -0.133 0.000 0.845 250 K CB 0.886 33.411 32.500 0.042 0.000 1.498 250 K HN 0.007 7.521 8.250 -1.228 0.000 0.451 251 D N -2.238 118.270 120.400 0.181 0.000 2.723 251 D HA -0.235 4.568 4.640 0.272 0.000 0.236 251 D C -0.726 175.637 176.300 0.104 0.000 1.138 251 D CA 1.399 55.515 54.000 0.193 0.000 0.676 251 D CB -0.859 40.032 40.800 0.151 0.000 1.069 251 D HN 0.118 8.731 8.370 0.406 0.000 0.430 252 E N -1.791 118.468 120.200 0.099 0.000 3.151 252 E HA 0.025 4.406 4.350 0.052 0.000 0.246 252 E C -0.884 175.754 176.600 0.063 0.000 1.150 252 E CA 0.462 56.899 56.400 0.062 0.000 1.806 252 E CB 0.889 30.614 29.700 0.041 0.000 2.295 252 E HN -0.148 8.293 8.360 0.135 0.000 1.000 253 D N -0.670 119.777 120.400 0.078 0.000 2.819 253 D HA 0.109 4.785 4.640 0.060 0.000 0.326 253 D C -0.028 176.327 176.300 0.092 0.000 1.408 253 D CA -0.162 53.881 54.000 0.072 0.000 0.811 253 D CB -0.038 40.798 40.800 0.060 0.000 1.148 253 D HN -0.223 8.203 8.370 0.093 0.000 0.457 254 E N -1.062 119.203 120.200 0.108 0.000 4.179 254 E HA -0.549 3.870 4.350 0.115 0.000 0.195 254 E C -0.854 175.869 176.600 0.204 0.000 1.268 254 E CA 2.273 58.744 56.400 0.118 0.000 2.263 254 E CB -0.522 29.219 29.700 0.068 0.000 1.863 254 E HN -0.035 8.320 8.360 0.103 0.067 0.334 255 D N -0.718 119.796 120.400 0.191 0.000 2.424 255 D HA -0.031 4.727 4.640 0.197 0.000 0.244 255 D C 0.113 176.650 176.300 0.395 0.000 1.134 255 D CA 0.310 54.455 54.000 0.242 0.000 0.881 255 D CB 0.591 41.506 40.800 0.192 0.000 1.191 255 D HN -0.487 7.918 8.370 0.142 0.050 0.445 256 Y N 4.335 124.720 120.300 0.142 0.000 2.691 256 Y HA 0.012 4.612 4.550 0.083 0.000 0.338 256 Y C 0.409 176.377 175.900 0.112 0.000 1.148 256 Y CA -2.769 55.411 58.100 0.133 0.000 1.430 256 Y CB -0.941 37.611 38.460 0.152 0.000 1.303 256 Y HN 0.316 8.852 8.280 0.426 0.000 0.499 257 I N 5.752 126.370 120.570 0.080 0.000 2.553 257 I HA -0.137 3.825 4.170 -0.348 0.000 0.295 257 I C -0.960 175.057 176.117 -0.166 0.000 1.128 257 I CA -1.536 59.680 61.300 -0.140 0.000 2.128 257 I CB -2.964 34.986 38.000 -0.085 0.000 1.543 257 I HN 0.130 8.393 8.210 0.087 0.000 0.970 258 V N 6.618 126.434 119.914 -0.163 0.000 2.450 258 V HA -0.257 4.103 4.120 0.038 -0.217 0.281 258 V C -0.364 175.648 176.094 -0.136 0.000 1.019 258 V CA 0.997 63.284 62.300 -0.021 0.000 1.062 258 V CB -0.059 31.928 31.823 0.273 0.000 0.979 258 V HN 0.139 8.172 8.190 -0.132 0.078 0.477 259 D N 5.228 125.613 120.400 -0.024 0.000 2.313 259 D HA 0.023 4.612 4.640 -0.085 0.000 0.247 259 D C -1.173 175.194 176.300 0.112 0.000 1.094 259 D CA -0.963 53.022 54.000 -0.025 0.000 0.925 259 D CB 2.579 43.343 40.800 -0.061 0.000 1.188 259 D HN -0.340 8.037 8.370 0.013 0.000 0.430 260 H N -1.627 117.442 119.070 -0.002 0.000 2.679 260 H HA 0.361 4.912 4.556 -0.009 0.000 0.360 260 H C -1.024 174.294 175.328 -0.017 0.000 1.105 260 H CA -2.682 53.356 56.048 -0.017 0.000 1.196 260 H CB 2.725 32.462 29.762 -0.043 0.000 1.636 260 H HN -0.179 7.954 8.280 -0.246 0.000 0.531 261 T N -1.268 113.332 114.554 0.077 0.000 2.817 261 T HA -0.059 4.322 4.350 0.052 0.000 0.295 261 T C 0.307 175.097 174.700 0.149 0.000 0.958 261 T CA -0.006 62.108 62.100 0.022 0.000 1.157 261 T CB 0.252 68.951 68.868 -0.281 0.000 0.898 261 T HN 0.248 8.494 8.240 0.011 0.000 0.536 262 I N 8.401 129.090 120.570 0.198 0.000 2.528 262 I HA 0.048 4.524 4.170 0.510 0.000 0.276 262 I C -2.173 174.123 176.117 0.298 0.000 1.056 262 I CA -1.774 59.717 61.300 0.319 0.000 1.858 262 I CB -3.129 35.013 38.000 0.237 0.000 1.448 262 I HN 0.416 8.805 8.210 0.152 -0.087 0.776 263 I N 1.920 122.666 120.570 0.294 0.000 2.465 263 I HA 0.585 5.015 4.170 0.161 -0.163 0.291 263 I C -1.611 174.625 176.117 0.199 0.000 1.014 263 I CA -2.445 58.992 61.300 0.229 0.000 1.093 263 I CB 2.523 40.697 38.000 0.290 0.000 1.267 263 I HN 0.202 8.509 8.210 0.271 0.066 0.431 264 M N 5.881 125.470 119.600 -0.018 0.000 2.321 264 M HA 0.590 5.235 4.480 -0.040 -0.190 0.315 264 M C -2.234 173.843 176.300 -0.371 0.000 1.052 264 M CA -1.666 53.529 55.300 -0.175 0.000 0.936 264 M CB 4.521 36.946 32.600 -0.292 0.000 1.639 264 M HN 0.435 8.646 8.290 -0.132 0.000 0.433 265 Y N 3.917 124.013 120.300 -0.340 0.000 2.327 265 Y HA 0.161 4.729 4.550 -0.160 -0.114 0.336 265 Y C -1.039 174.671 175.900 -0.318 0.000 1.035 265 Y CA -0.288 57.631 58.100 -0.302 0.000 1.165 265 Y CB 1.172 39.373 38.460 -0.433 0.000 1.181 265 Y HN 0.945 9.088 8.280 -0.049 0.108 0.494 266 L N 5.193 126.280 121.223 -0.227 0.000 2.283 266 L HA 0.186 4.465 4.340 -0.101 0.000 0.287 266 L C -1.723 175.098 176.870 -0.081 0.000 1.073 266 L CA -0.435 54.327 54.840 -0.129 0.000 0.822 266 L CB 0.543 42.557 42.059 -0.075 0.000 1.186 266 L HN 0.740 8.693 8.230 -0.277 0.111 0.436 267 I N 5.464 126.034 120.570 -0.001 0.000 2.404 267 I HA 0.297 4.439 4.170 -0.047 0.000 0.293 267 I C -0.226 175.888 176.117 -0.004 0.000 0.992 267 I CA -1.376 59.922 61.300 -0.004 0.000 1.149 267 I CB 2.439 40.458 38.000 0.031 0.000 1.315 267 I HN -0.176 8.052 8.210 0.029 0.000 0.446 268 G N 5.302 113.961 108.800 -0.235 0.000 2.684 268 G HA2 0.071 3.455 3.960 -0.960 0.000 0.255 268 G HA3 0.071 3.522 3.960 -0.849 0.000 0.255 268 G C -1.731 172.779 174.900 -0.649 0.000 1.219 268 G CA -1.439 43.247 45.100 -0.690 0.000 0.901 268 G HN 0.257 8.421 8.290 -0.209 0.000 0.548 269 P HA 0.006 4.281 4.420 -0.461 -0.132 0.231 269 P C -1.449 175.660 177.300 -0.318 0.000 1.168 269 P CA 1.233 63.902 63.100 -0.719 0.000 0.779 269 P CB 0.636 31.703 31.700 -1.054 0.000 0.844 270 D N -4.806 115.429 120.400 -0.275 0.000 2.594 270 D HA 0.110 4.708 4.640 -0.071 0.000 0.256 270 D C -1.114 175.154 176.300 -0.053 0.000 1.393 270 D CA -0.942 52.995 54.000 -0.105 0.000 0.797 270 D CB -0.473 40.295 40.800 -0.052 0.000 1.110 270 D HN -0.121 7.969 8.370 -0.414 0.032 0.495 271 G N -0.589 108.151 108.800 -0.099 0.000 2.741 271 G HA2 0.055 4.036 3.960 0.035 0.000 0.293 271 G HA3 0.055 4.006 3.960 -0.015 0.000 0.293 271 G C -0.540 174.364 174.900 0.005 0.000 1.457 271 G CA -0.393 44.694 45.100 -0.020 0.000 1.098 271 G HN -1.067 6.998 8.290 -0.192 0.110 0.536 272 E N 5.223 125.483 120.200 0.099 0.000 2.160 272 E HA -0.309 4.312 4.350 0.171 -0.169 0.195 272 E C -0.852 175.933 176.600 0.307 0.000 0.991 272 E CA 1.860 58.373 56.400 0.190 0.000 0.810 272 E CB 0.371 30.183 29.700 0.187 0.000 0.742 272 E HN 0.544 8.962 8.360 0.096 0.000 0.466 273 F N -2.576 117.454 119.950 0.132 0.000 2.556 273 F HA 0.154 4.778 4.527 0.163 0.000 0.314 273 F C -1.971 173.895 175.800 0.111 0.000 1.106 273 F CA -0.732 57.361 58.000 0.155 0.000 0.911 273 F CB 2.274 41.401 39.000 0.211 0.000 1.190 273 F HN -0.825 7.626 8.300 0.283 0.019 0.448 274 L N 4.581 125.229 121.223 -0.957 0.000 2.658 274 L HA 0.304 4.413 4.340 -0.385 0.000 0.201 274 L C -1.233 175.090 176.870 -0.911 0.000 1.050 274 L CA 0.115 54.556 54.840 -0.666 0.000 0.893 274 L CB 2.190 44.071 42.059 -0.296 0.000 1.503 274 L HN 0.094 7.642 8.230 -1.137 0.000 0.485 275 D N -4.267 115.596 120.400 -0.894 0.000 2.725 275 D HA 0.258 4.832 4.640 -0.110 0.000 0.292 275 D C -2.751 173.516 176.300 -0.056 0.000 1.288 275 D CA -0.148 53.690 54.000 -0.271 0.000 0.784 275 D CB 3.674 44.531 40.800 0.095 0.000 1.308 275 D HN -0.547 7.361 8.370 -0.770 0.000 0.429 276 Y N -3.060 117.146 120.300 -0.157 0.000 2.480 276 Y HA 0.779 5.054 4.550 -0.681 -0.134 0.329 276 Y C -2.387 173.439 175.900 -0.123 0.000 1.127 276 Y CA -1.674 56.154 58.100 -0.454 0.000 1.037 276 Y CB 2.837 40.654 38.460 -1.073 0.000 1.320 276 Y HN -0.026 8.434 8.280 0.302 0.000 0.446 277 F N -0.768 119.046 119.950 -0.226 0.000 2.601 277 F HA 0.510 4.850 4.527 -0.313 0.000 0.309 277 F C -2.571 173.174 175.800 -0.092 0.000 1.089 277 F CA -1.391 56.486 58.000 -0.206 0.000 0.940 277 F CB 2.077 40.992 39.000 -0.142 0.000 1.273 277 F HN 0.520 8.320 8.300 -0.832 0.000 0.450 278 G N -1.080 107.801 108.800 0.135 0.000 2.682 278 G HA2 0.233 4.448 3.960 0.135 0.000 0.300 278 G HA3 0.233 4.250 3.960 0.095 0.000 0.300 278 G C -0.990 173.981 174.900 0.118 0.000 1.391 278 G CA -0.546 44.624 45.100 0.116 0.000 0.990 278 G HN -0.280 8.083 8.290 0.122 0.000 0.501 279 Q N 1.948 121.826 119.800 0.130 0.000 2.363 279 Q HA -0.655 3.753 4.340 0.114 0.000 0.409 279 Q C 0.678 176.731 176.000 0.089 0.000 1.118 279 Q CA 3.111 58.976 55.803 0.104 0.000 0.966 279 Q CB -0.882 27.904 28.738 0.080 0.000 1.795 279 Q HN 0.776 9.026 8.270 0.155 0.114 0.941 280 N N 2.575 121.312 118.700 0.062 0.000 2.359 280 N HA -0.178 4.577 4.740 0.026 0.000 0.261 280 N C -1.170 174.370 175.510 0.050 0.000 1.267 280 N CA 1.399 54.471 53.050 0.036 0.000 0.864 280 N CB 0.055 38.547 38.487 0.008 0.000 1.063 280 N HN -0.060 8.353 8.380 0.055 0.000 0.474 281 K N -2.026 118.389 120.400 0.025 0.000 2.870 281 K HA 0.198 4.464 4.320 -0.090 0.000 0.290 281 K C -2.442 174.148 176.600 -0.017 0.000 1.070 281 K CA -0.545 55.742 56.287 0.001 0.000 0.843 281 K CB 2.195 34.792 32.500 0.163 0.000 1.475 281 K HN -0.125 8.135 8.250 0.016 0.000 0.359 282 R N -0.891 119.581 120.500 -0.047 0.000 2.692 282 R HA 0.116 4.437 4.340 -0.033 0.000 0.269 282 R C -0.472 175.795 176.300 -0.056 0.000 1.030 282 R CA -0.895 55.178 56.100 -0.046 0.000 0.882 282 R CB 3.363 33.632 30.300 -0.051 0.000 1.250 282 R HN 0.017 8.239 8.270 -0.079 0.000 0.465 283 K N 2.429 122.799 120.400 -0.050 0.000 2.001 283 K HA -0.275 4.012 4.320 -0.055 0.000 0.214 283 K C 1.903 178.465 176.600 -0.064 0.000 1.050 283 K CA 3.678 59.933 56.287 -0.054 0.000 0.934 283 K CB -0.408 32.065 32.500 -0.045 0.000 0.718 283 K HN 0.412 8.636 8.250 -0.043 0.000 0.443 284 G N -2.436 106.327 108.800 -0.061 0.000 2.394 284 G HA2 -0.169 3.754 3.960 -0.061 0.000 0.215 284 G HA3 -0.169 3.758 3.960 -0.055 0.000 0.215 284 G C 1.423 176.275 174.900 -0.081 0.000 1.165 284 G CA 1.852 46.914 45.100 -0.063 0.000 0.784 284 G HN 0.161 8.419 8.290 -0.054 0.000 0.535 285 E N 2.274 122.418 120.200 -0.093 0.000 2.150 285 E HA -0.266 4.019 4.350 -0.108 0.000 0.193 285 E C 2.388 178.886 176.600 -0.170 0.000 0.985 285 E CA 3.259 59.585 56.400 -0.122 0.000 0.814 285 E CB -0.357 29.267 29.700 -0.126 0.000 0.752 285 E HN 0.253 8.563 8.360 -0.082 0.000 0.466 286 I N 0.187 120.659 120.570 -0.164 0.000 2.179 286 I HA -0.534 3.482 4.170 -0.257 0.000 0.242 286 I C 1.503 177.528 176.117 -0.154 0.000 1.088 286 I CA 4.158 65.356 61.300 -0.171 0.000 1.357 286 I CB -0.300 37.652 38.000 -0.080 0.000 1.051 286 I HN 0.115 8.249 8.210 -0.127 0.000 0.409 287 A N -0.694 122.053 122.820 -0.122 0.000 1.883 287 A HA -0.393 3.845 4.320 -0.138 0.000 0.217 287 A C 1.819 179.336 177.584 -0.113 0.000 1.186 287 A CA 3.350 55.316 52.037 -0.117 0.000 0.624 287 A CB -1.096 17.851 19.000 -0.089 0.000 0.822 287 A HN -0.004 8.022 8.150 -0.105 0.062 0.444 288 A N -2.969 119.794 122.820 -0.096 0.000 1.972 288 A HA -0.320 3.964 4.320 -0.059 0.000 0.219 288 A C 2.101 179.641 177.584 -0.074 0.000 1.169 288 A CA 3.137 55.130 52.037 -0.074 0.000 0.635 288 A CB -0.854 18.107 19.000 -0.065 0.000 0.810 288 A HN 0.418 8.512 8.150 -0.094 0.000 0.446 289 S N -0.117 115.511 115.700 -0.120 0.000 2.357 289 S HA -0.280 4.170 4.470 -0.033 0.000 0.221 289 S C 1.864 176.366 174.600 -0.163 0.000 1.031 289 S CA 4.895 63.014 58.200 -0.134 0.000 0.982 289 S CB 0.016 63.057 63.200 -0.266 0.000 0.853 289 S HN -0.648 7.473 8.310 -0.147 0.101 0.458 290 I N 2.164 122.591 120.570 -0.237 0.000 2.315 290 I HA -0.476 3.455 4.170 -0.398 0.000 0.248 290 I C 1.591 177.585 176.117 -0.205 0.000 1.117 290 I CA 4.101 65.207 61.300 -0.323 0.000 1.404 290 I CB -0.266 37.491 38.000 -0.405 0.000 1.071 290 I HN 0.430 8.399 8.210 -0.222 0.108 0.419 291 A N -1.102 121.646 122.820 -0.120 0.000 1.972 291 A HA -0.282 4.004 4.320 -0.057 0.000 0.219 291 A C 1.850 179.449 177.584 0.025 0.000 1.169 291 A CA 3.378 55.386 52.037 -0.049 0.000 0.635 291 A CB -0.899 18.074 19.000 -0.044 0.000 0.810 291 A HN 0.519 8.485 8.150 -0.127 0.108 0.446 292 T N 0.020 114.609 114.554 0.058 0.000 2.698 292 T HA -0.259 4.140 4.350 0.082 0.000 0.260 292 T C 2.389 177.215 174.700 0.210 0.000 1.044 292 T CA 4.571 66.744 62.100 0.121 0.000 1.149 292 T CB -0.153 68.796 68.868 0.135 0.000 0.864 292 T HN -0.636 7.499 8.240 0.026 0.120 0.419 293 H N 2.332 121.454 119.070 0.087 0.000 2.489 293 H HA -0.214 4.516 4.556 0.290 0.000 0.293 293 H C 2.180 177.755 175.328 0.411 0.000 1.066 293 H CA 2.929 59.127 56.048 0.250 0.000 1.305 293 H CB 0.015 29.912 29.762 0.224 0.000 1.386 293 H HN 0.197 8.716 8.280 0.398 0.000 0.551 294 M N -1.907 117.902 119.600 0.349 0.000 2.213 294 M HA -0.246 4.700 4.480 0.776 0.000 0.263 294 M C 1.916 178.405 176.300 0.315 0.000 1.062 294 M CA 3.104 58.645 55.300 0.402 0.000 1.105 294 M CB -0.555 32.142 32.600 0.161 0.000 1.385 294 M HN 0.359 8.628 8.290 0.160 0.118 0.417 295 R N -1.187 119.435 120.500 0.204 0.000 2.096 295 R HA -0.205 4.204 4.340 0.115 0.000 0.235 295 R C -0.638 175.719 176.300 0.094 0.000 1.127 295 R CA 5.356 61.531 56.100 0.124 0.000 0.968 295 R CB -1.276 29.070 30.300 0.078 0.000 0.861 295 R HN -0.666 7.580 8.270 0.191 0.139 0.440 296 P HA -0.097 4.284 4.420 -0.065 0.000 0.217 296 P C 0.735 177.990 177.300 -0.074 0.000 1.154 296 P CA 1.666 64.735 63.100 -0.052 0.000 0.841 296 P CB 0.172 31.774 31.700 -0.162 0.000 0.790 297 Y N 0.754 121.136 120.300 0.137 0.000 2.735 297 Y HA -0.040 4.504 4.550 -0.009 0.000 0.354 297 Y C -0.940 175.028 175.900 0.113 0.000 1.288 297 Y CA 0.992 59.138 58.100 0.076 0.000 1.836 297 Y CB -1.904 36.560 38.460 0.006 0.000 1.920 297 Y HN -0.584 7.957 8.280 0.435 0.000 0.438 298 R N -1.189 119.410 120.500 0.164 0.000 4.172 298 R HA -0.436 3.951 4.340 0.078 0.000 0.206 298 R C 0.303 176.687 176.300 0.140 0.000 0.241 298 R CA 0.812 56.991 56.100 0.132 0.000 0.778 298 R CB -1.026 29.356 30.300 0.136 0.000 1.096 298 R HN 0.046 8.285 8.270 0.084 0.081 0.511 299 K N -0.329 120.156 120.400 0.140 0.000 10.341 299 K HA -0.514 3.870 4.320 0.107 0.000 0.518 299 K C 1.413 178.059 176.600 0.077 0.000 0.380 299 K CA 2.545 58.902 56.287 0.117 0.000 1.946 299 K CB -0.585 32.003 32.500 0.146 0.000 0.755 299 K HN 0.399 8.738 8.250 0.149 0.000 1.155 300 K N -4.087 116.354 120.400 0.068 0.000 4.018 300 K HA -0.326 4.016 4.320 0.036 0.000 0.416 300 K C -0.400 176.221 176.600 0.035 0.000 0.464 300 K CA 2.202 58.514 56.287 0.043 0.000 1.816 300 K CB -1.168 31.353 32.500 0.034 0.000 0.928 300 K HN 0.267 8.504 8.250 0.084 0.063 0.497 301 S N 0.000 115.722 115.700 0.036 0.000 2.498 301 S HA 0.000 4.484 4.470 0.024 0.000 0.327 301 S CA 0.000 58.217 58.200 0.028 0.000 1.107 301 S CB 0.000 63.214 63.200 0.023 0.000 0.593 301 S HN 0.000 8.240 8.310 0.043 0.096 0.517