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 2hrn_1_A DATA FIRST_RESID 129 DATA SEQUENCE SFTGKPLLGG PFSLTTHTGE RKTDKDYLGQ WLLIYFGFTH CPDVCLEELE 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 4.529 4.470 0.098 0.000 0.327 129 S C 0.000 174.717 174.600 0.195 0.000 1.055 129 S CA 0.000 58.259 58.200 0.098 0.000 1.107 129 S CB 0.000 63.233 63.200 0.056 0.000 0.593 130 F N 0.418 120.363 119.950 -0.008 0.000 2.741 130 F HA 0.710 5.231 4.527 -0.009 0.000 0.311 130 F C -1.900 173.894 175.800 -0.010 0.000 1.149 130 F CA 0.193 58.188 58.000 -0.009 0.000 0.930 130 F CB 2.306 41.301 39.000 -0.010 0.000 1.312 130 F HN 0.972 9.362 8.300 0.150 0.000 0.450 131 T N 0.888 114.780 114.554 -1.103 0.000 2.648 131 T HA 0.441 4.477 4.350 -0.524 0.000 0.300 131 T C -2.221 171.922 174.700 -0.927 0.000 1.751 131 T CA -0.274 61.383 62.100 -0.737 0.000 0.959 131 T CB 1.936 70.608 68.868 -0.326 0.000 1.888 131 T HN 0.653 7.517 8.240 -2.294 0.000 0.480 132 G N 2.275 110.806 108.800 -0.449 0.000 2.327 132 G HA2 -0.196 3.647 3.960 -0.195 0.000 0.159 132 G HA3 -0.196 3.573 3.960 -0.318 0.000 0.159 132 G C -1.579 173.230 174.900 -0.152 0.000 1.056 132 G CA -0.312 44.617 45.100 -0.285 0.000 0.751 132 G HN -0.027 8.076 8.290 -0.311 0.000 0.488 133 K N 1.033 121.368 120.400 -0.108 0.000 2.300 133 K HA 0.378 4.697 4.320 -0.002 0.000 0.264 133 K C -1.437 175.139 176.600 -0.039 0.000 1.083 133 K CA -2.202 54.064 56.287 -0.035 0.000 0.958 133 K CB 0.096 32.589 32.500 -0.012 0.000 1.318 133 K HN 0.117 8.286 8.250 -0.135 0.000 0.448 134 P HA 0.255 4.648 4.420 -0.045 0.000 0.282 134 P C -2.065 175.212 177.300 -0.039 0.000 1.287 134 P CA -0.395 62.681 63.100 -0.039 0.000 0.792 134 P CB 1.673 33.350 31.700 -0.037 0.000 1.163 135 L N -1.904 119.289 121.223 -0.051 0.000 2.503 135 L HA 0.379 4.688 4.340 -0.051 0.000 0.248 135 L C -0.396 176.428 176.870 -0.076 0.000 1.126 135 L CA -0.954 53.849 54.840 -0.062 0.000 0.929 135 L CB 1.572 43.588 42.059 -0.073 0.000 1.544 135 L HN 0.153 8.350 8.230 -0.055 0.000 0.404 136 L N 0.328 121.494 121.223 -0.095 0.000 2.399 136 L HA 0.091 4.363 4.340 -0.114 0.000 0.266 136 L C 0.245 176.988 176.870 -0.212 0.000 1.114 136 L CA -0.552 54.208 54.840 -0.132 0.000 0.804 136 L CB 0.254 42.243 42.059 -0.116 0.000 1.146 136 L HN -0.046 8.127 8.230 -0.095 0.000 0.451 137 G N 0.278 108.893 108.800 -0.309 0.000 2.622 137 G HA2 -0.328 3.193 3.960 -0.731 0.000 0.307 137 G HA3 -0.328 3.417 3.960 -0.563 -0.123 0.307 137 G C -0.917 173.810 174.900 -0.288 0.000 1.226 137 G CA 0.058 44.864 45.100 -0.489 0.000 0.997 137 G HN 0.070 8.194 8.290 -0.278 0.000 0.551 138 G N -1.623 107.033 108.800 -0.240 0.000 2.712 138 G HA2 -0.195 3.695 3.960 -0.117 0.000 0.683 138 G HA3 -0.195 3.707 3.960 -0.098 0.000 0.683 138 G C -2.747 172.124 174.900 -0.048 0.000 1.320 138 G CA -0.750 44.275 45.100 -0.124 0.000 0.847 138 G HN -0.023 8.089 8.290 -0.297 0.000 0.553 139 P HA 0.143 4.526 4.420 -0.061 0.000 0.281 139 P C -0.664 176.652 177.300 0.026 0.000 1.252 139 P CA -0.880 62.182 63.100 -0.063 0.000 0.778 139 P CB 0.506 32.121 31.700 -0.142 0.000 0.895 140 F N 2.733 122.767 119.950 0.141 0.000 2.399 140 F HA 0.158 4.746 4.527 0.101 0.000 0.313 140 F C -0.907 174.922 175.800 0.047 0.000 1.202 140 F CA -0.915 57.151 58.000 0.110 0.000 1.192 140 F CB 1.041 40.127 39.000 0.143 0.000 1.256 140 F HN -0.416 7.900 8.300 0.027 0.000 0.558 141 S N -0.298 115.557 115.700 0.257 0.000 2.776 141 S HA 0.444 5.122 4.470 0.017 -0.198 0.284 141 S C -1.826 172.968 174.600 0.323 0.000 1.160 141 S CA -0.871 57.432 58.200 0.172 0.000 1.051 141 S CB 1.656 64.875 63.200 0.031 0.000 1.037 141 S HN 0.178 8.714 8.310 0.376 0.000 0.485 142 L N 3.880 125.342 121.223 0.398 0.000 2.370 142 L HA 0.471 4.911 4.340 0.166 0.000 0.266 142 L C -0.717 176.245 176.870 0.154 0.000 1.002 142 L CA -1.460 53.519 54.840 0.232 0.000 0.818 142 L CB 4.718 46.843 42.059 0.111 0.000 1.325 142 L HN 0.458 8.969 8.230 0.468 0.000 0.418 143 T N 4.622 119.238 114.554 0.102 0.000 2.899 143 T HA 0.278 4.836 4.350 0.078 -0.161 0.295 143 T C 0.002 174.763 174.700 0.101 0.000 1.033 143 T CA 1.497 63.649 62.100 0.086 0.000 1.084 143 T CB 1.143 70.054 68.868 0.071 0.000 0.979 143 T HN 0.272 8.619 8.240 0.092 -0.052 0.532 144 T N 2.312 116.931 114.554 0.109 0.000 2.940 144 T HA 0.669 5.294 4.350 0.212 -0.147 0.288 144 T C 1.517 176.317 174.700 0.166 0.000 1.045 144 T CA -2.737 59.467 62.100 0.173 0.000 1.018 144 T CB 3.071 72.044 68.868 0.175 0.000 1.151 144 T HN 0.662 8.850 8.240 0.081 0.100 0.529 145 H N 0.798 119.909 119.070 0.069 0.000 2.457 145 H HA -0.141 4.450 4.556 0.057 0.000 0.294 145 H C 0.353 175.707 175.328 0.044 0.000 1.064 145 H CA 2.961 59.044 56.048 0.059 0.000 1.330 145 H CB -0.252 29.548 29.762 0.063 0.000 1.395 145 H HN 0.346 9.010 8.280 0.639 0.000 0.541 146 T N -5.322 108.901 114.554 -0.552 0.000 2.942 146 T HA -0.157 3.970 4.350 -0.371 0.000 0.265 146 T C 0.862 175.477 174.700 -0.142 0.000 1.062 146 T CA 0.677 62.549 62.100 -0.379 0.000 1.139 146 T CB 0.803 69.464 68.868 -0.346 0.000 0.883 146 T HN -0.411 7.479 8.240 -0.534 0.030 0.468 147 G N -0.293 108.463 108.800 -0.073 0.000 3.382 147 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.214 147 G HA3 -0.215 3.728 3.960 -0.028 0.000 0.214 147 G C -0.673 174.226 174.900 -0.000 0.000 1.025 147 G CA 0.093 45.179 45.100 -0.024 0.000 0.869 147 G HN -0.532 7.719 8.290 -0.064 0.000 0.458 148 E N 2.360 122.560 120.200 0.000 0.000 4.034 148 E HA 0.074 4.430 4.350 0.009 0.000 0.297 148 E C -1.969 174.648 176.600 0.028 0.000 1.372 148 E CA -0.721 55.685 56.400 0.010 0.000 1.555 148 E CB 1.320 31.022 29.700 0.003 0.000 1.488 148 E HN -0.387 7.965 8.360 -0.014 0.000 0.782 149 R N -1.170 119.344 120.500 0.024 0.000 2.572 149 R HA 0.254 4.810 4.340 0.064 -0.178 0.273 149 R C -1.609 174.698 176.300 0.011 0.000 1.168 149 R CA -0.167 55.955 56.100 0.038 0.000 1.021 149 R CB 1.994 32.316 30.300 0.036 0.000 1.249 149 R HN 0.065 8.341 8.270 0.009 0.000 0.423 150 K N 6.496 126.910 120.400 0.024 0.000 2.371 150 K HA 0.644 5.015 4.320 -0.096 -0.109 0.251 150 K C -0.707 175.829 176.600 -0.106 0.000 0.934 150 K CA -1.834 54.413 56.287 -0.067 0.000 0.798 150 K CB 2.839 35.247 32.500 -0.153 0.000 1.204 150 K HN 0.733 9.038 8.250 0.092 0.000 0.427 151 T N -0.090 114.321 114.554 -0.238 0.000 2.868 151 T HA 0.179 4.430 4.350 -0.445 -0.168 0.292 151 T C 1.360 175.614 174.700 -0.743 0.000 1.028 151 T CA -1.098 60.749 62.100 -0.420 0.000 1.059 151 T CB 1.686 70.389 68.868 -0.276 0.000 0.991 151 T HN 0.612 9.260 8.240 -0.210 -0.534 0.531 152 D N 3.108 122.782 120.400 -1.210 0.000 2.116 152 D HA -0.330 3.530 4.640 -1.300 0.000 0.193 152 D C 1.924 178.002 176.300 -0.370 0.000 0.998 152 D CA 3.691 57.065 54.000 -1.042 0.000 0.836 152 D CB -0.014 40.356 40.800 -0.717 0.000 0.951 152 D HN 0.610 8.274 8.370 -1.178 0.000 0.449 153 K N -3.372 116.856 120.400 -0.286 0.000 2.360 153 K HA -0.263 3.990 4.320 -0.110 0.000 0.201 153 K C 0.658 177.176 176.600 -0.137 0.000 1.046 153 K CA 2.172 58.363 56.287 -0.160 0.000 0.945 153 K CB -0.336 32.081 32.500 -0.139 0.000 0.750 153 K HN -0.355 7.694 8.250 -0.335 0.000 0.464 154 D N -2.976 117.297 120.400 -0.212 0.000 2.309 154 D HA -0.116 4.447 4.640 -0.128 0.000 0.212 154 D C 1.047 177.256 176.300 -0.152 0.000 0.968 154 D CA 2.188 56.060 54.000 -0.212 0.000 0.882 154 D CB 0.008 40.620 40.800 -0.312 0.000 0.918 154 D HN -0.643 7.402 8.370 -0.290 0.151 0.503 155 Y N -3.697 116.589 120.300 -0.023 0.000 2.638 155 Y HA 0.014 4.672 4.550 0.003 -0.106 0.275 155 Y C -0.004 175.880 175.900 -0.026 0.000 1.122 155 Y CA -0.652 57.449 58.100 0.003 0.000 1.266 155 Y CB 2.427 40.921 38.460 0.056 0.000 1.317 155 Y HN -0.281 7.774 8.280 -0.087 0.173 0.501 156 L N -0.284 121.000 121.223 0.103 0.000 2.584 156 L HA -0.425 3.929 4.340 0.022 0.000 0.272 156 L C -0.114 176.722 176.870 -0.056 0.000 1.195 156 L CA 1.703 56.550 54.840 0.012 0.000 0.920 156 L CB -0.043 42.010 42.059 -0.009 0.000 1.173 156 L HN -0.096 8.070 8.230 0.075 0.108 0.489 157 G N 1.695 110.422 108.800 -0.121 0.000 2.205 157 G HA2 -0.308 3.634 3.960 -0.232 0.000 0.180 157 G HA3 -0.308 3.590 3.960 -0.104 0.000 0.180 157 G C -1.596 173.205 174.900 -0.164 0.000 1.004 157 G CA -0.318 44.687 45.100 -0.158 0.000 0.670 157 G HN 0.315 8.513 8.290 -0.153 0.000 0.496 158 Q N -2.379 117.344 119.800 -0.127 0.000 2.683 158 Q HA 0.302 4.548 4.340 -0.156 0.000 0.302 158 Q C -1.426 174.506 176.000 -0.113 0.000 1.042 158 Q CA -2.480 53.263 55.803 -0.099 0.000 0.773 158 Q CB 2.656 31.408 28.738 0.023 0.000 1.508 158 Q HN -0.666 7.556 8.270 -0.081 0.000 0.459 159 W N -0.795 120.525 121.300 0.033 0.000 2.272 159 W HA 0.148 5.005 4.660 0.080 -0.149 0.318 159 W C -0.197 176.350 176.519 0.046 0.000 1.255 159 W CA -0.044 57.339 57.345 0.063 0.000 1.200 159 W CB 0.898 30.410 29.460 0.087 0.000 1.170 159 W HN 0.200 8.569 8.180 0.315 0.000 0.549 160 L N -4.255 117.166 121.223 0.329 0.000 2.568 160 L HA 0.629 5.140 4.340 0.157 -0.076 0.257 160 L C -2.674 174.344 176.870 0.247 0.000 1.024 160 L CA -0.901 54.066 54.840 0.211 0.000 0.854 160 L CB 3.780 45.928 42.059 0.149 0.000 1.460 160 L HN 0.764 9.227 8.230 0.389 0.000 0.409 161 L N -1.538 119.794 121.223 0.181 0.000 2.341 161 L HA 0.839 5.549 4.340 0.299 -0.191 0.278 161 L C -1.029 175.923 176.870 0.136 0.000 1.005 161 L CA -1.173 53.792 54.840 0.208 0.000 0.818 161 L CB 3.109 45.274 42.059 0.177 0.000 1.259 161 L HN 0.625 8.925 8.230 0.116 0.000 0.418 162 I N 1.144 121.803 120.570 0.148 0.000 2.404 162 I HA 0.575 4.847 4.170 -0.142 -0.188 0.293 162 I C -1.749 174.306 176.117 -0.103 0.000 0.992 162 I CA -1.211 60.045 61.300 -0.073 0.000 1.149 162 I CB 2.009 39.892 38.000 -0.196 0.000 1.315 162 I HN -0.144 8.234 8.210 0.279 0.000 0.446 163 Y N 5.641 125.570 120.300 -0.617 0.000 2.553 163 Y HA 0.303 4.706 4.550 -0.246 0.000 0.347 163 Y C -2.503 172.851 175.900 -0.911 0.000 1.019 163 Y CA -1.494 56.309 58.100 -0.495 0.000 1.032 163 Y CB 4.677 43.080 38.460 -0.095 0.000 1.284 163 Y HN 0.511 8.518 8.280 -0.455 0.000 0.466 164 F N -0.298 119.295 119.950 -0.595 0.000 2.899 164 F HA 0.452 4.705 4.527 -0.457 0.000 0.337 164 F C -0.166 175.232 175.800 -0.670 0.000 1.129 164 F CA -0.909 56.767 58.000 -0.541 0.000 1.128 164 F CB 2.341 41.129 39.000 -0.353 0.000 1.154 164 F HN 0.149 7.972 8.300 -0.796 0.000 0.531 165 G N -0.368 107.714 108.800 -1.197 0.000 2.467 165 G HA2 -0.104 3.553 3.960 -0.505 0.000 0.257 165 G HA3 -0.104 3.523 3.960 -0.555 0.000 0.257 165 G C -1.898 172.985 174.900 -0.029 0.000 1.227 165 G CA -0.298 44.422 45.100 -0.632 0.000 0.835 165 G HN -0.357 6.222 8.290 -2.853 0.000 0.556 166 F N 1.900 121.770 119.950 -0.133 0.000 2.654 166 F HA 0.352 4.989 4.527 0.184 0.000 0.334 166 F C 0.362 176.155 175.800 -0.013 0.000 1.078 166 F CA -1.767 56.207 58.000 -0.044 0.000 0.986 166 F CB 4.241 43.062 39.000 -0.298 0.000 1.362 166 F HN -0.466 7.834 8.300 0.000 0.000 0.498 167 T N -2.242 111.699 114.554 -1.021 0.000 3.148 167 T HA -0.041 3.781 4.350 -0.881 0.000 0.253 167 T C 0.738 175.298 174.700 -0.233 0.000 1.134 167 T CA 0.972 62.565 62.100 -0.845 0.000 1.051 167 T CB -0.119 68.064 68.868 -1.143 0.000 0.959 167 T HN 0.434 7.125 8.240 -2.581 0.000 0.525 168 H N -0.476 118.601 119.070 0.011 0.000 2.421 168 H HA -0.051 4.525 4.556 0.034 0.000 0.298 168 H C 0.012 175.381 175.328 0.067 0.000 1.087 168 H CA 1.003 57.118 56.048 0.112 0.000 1.330 168 H CB 0.322 30.244 29.762 0.266 0.000 1.388 168 H HN -0.101 8.279 8.280 0.274 0.065 0.526 169 C N -0.035 119.402 119.300 0.227 0.000 2.321 169 C HA 0.420 4.964 4.460 0.141 0.000 0.323 169 C C -0.710 174.357 174.990 0.129 0.000 1.191 169 C CA -3.288 55.836 59.018 0.177 0.000 1.455 169 C CB 0.685 28.564 27.740 0.232 0.000 2.083 169 C HN -0.232 8.160 8.230 0.270 0.000 0.442 170 P HA 0.111 4.561 4.420 0.049 0.000 0.235 170 P C -2.003 175.293 177.300 -0.006 0.000 1.725 170 P CA 0.445 63.566 63.100 0.036 0.000 0.894 170 P CB -1.558 30.156 31.700 0.023 0.000 1.704 171 D N -1.022 119.392 120.400 0.023 0.000 4.323 171 D HA -0.073 4.561 4.640 -0.009 0.000 0.190 171 D C 0.526 176.857 176.300 0.052 0.000 1.712 171 D CA 0.179 54.192 54.000 0.023 0.000 1.214 171 D CB 0.237 41.059 40.800 0.037 0.000 1.997 171 D HN -0.524 7.785 8.370 0.064 0.099 0.507 172 V N 1.399 121.364 119.914 0.086 0.000 2.222 172 V HA -0.534 3.642 4.120 0.094 0.000 0.252 172 V C 0.587 176.777 176.094 0.159 0.000 1.060 172 V CA 3.719 66.089 62.300 0.118 0.000 1.027 172 V CB 0.169 32.074 31.823 0.137 0.000 0.644 172 V HN 0.105 8.341 8.190 0.077 0.000 0.448 173 C N -3.233 116.191 119.300 0.206 0.000 2.411 173 C HA -0.261 4.376 4.460 0.295 0.000 0.279 173 C C 2.879 178.035 174.990 0.278 0.000 1.288 173 C CA 2.810 61.986 59.018 0.263 0.000 1.764 173 C CB -2.275 25.616 27.740 0.252 0.000 1.974 173 C HN 0.221 8.583 8.230 0.219 0.000 0.498 174 L N 0.963 122.283 121.223 0.162 0.000 2.007 174 L HA -0.374 4.037 4.340 0.119 0.000 0.205 174 L C 1.571 178.449 176.870 0.012 0.000 1.073 174 L CA 3.451 58.306 54.840 0.025 0.000 0.744 174 L CB -0.143 41.804 42.059 -0.187 0.000 0.898 174 L HN -0.533 7.748 8.230 0.132 0.028 0.435 175 E N -1.292 118.911 120.200 0.004 0.000 2.274 175 E HA -0.340 3.992 4.350 -0.030 0.000 0.194 175 E C 2.489 179.111 176.600 0.036 0.000 0.996 175 E CA 3.009 59.409 56.400 -0.000 0.000 0.840 175 E CB -0.136 29.558 29.700 -0.010 0.000 0.772 175 E HN 0.137 8.503 8.360 0.011 0.000 0.491 176 E N -0.017 120.238 120.200 0.092 0.000 2.106 176 E HA -0.326 4.073 4.350 0.081 0.000 0.192 176 E C 1.905 178.520 176.600 0.023 0.000 0.984 176 E CA 2.905 59.373 56.400 0.113 0.000 0.806 176 E CB -0.182 29.649 29.700 0.219 0.000 0.750 176 E HN 0.076 8.489 8.360 0.121 0.019 0.458 177 L N -0.714 120.517 121.223 0.014 0.000 2.056 177 L HA -0.179 3.840 4.340 -0.534 0.000 0.207 177 L C 2.073 178.893 176.870 -0.084 0.000 1.078 177 L CA 2.556 57.284 54.840 -0.187 0.000 0.749 177 L CB -0.071 41.991 42.059 0.006 0.000 0.901 177 L HN -0.684 7.554 8.230 0.149 0.081 0.433 178 E N -0.094 120.117 120.200 0.019 0.000 2.160 178 E HA -0.425 3.957 4.350 0.053 0.000 0.195 178 E C 1.842 178.415 176.600 -0.045 0.000 0.991 178 E CA 2.866 59.274 56.400 0.014 0.000 0.810 178 E CB -0.657 29.044 29.700 0.002 0.000 0.742 178 E HN 0.508 8.791 8.360 0.056 0.110 0.466 179 K N -1.186 119.178 120.400 -0.059 0.000 2.113 179 K HA -0.314 4.128 4.320 -0.075 -0.168 0.208 179 K C 2.647 179.161 176.600 -0.143 0.000 1.047 179 K CA 2.920 59.155 56.287 -0.086 0.000 0.928 179 K CB -0.315 32.147 32.500 -0.063 0.000 0.716 179 K HN -0.600 7.615 8.250 -0.040 0.011 0.446 180 M N -0.351 119.146 119.600 -0.171 0.000 2.156 180 M HA -0.324 4.003 4.480 -0.255 0.000 0.264 180 M C 1.609 177.815 176.300 -0.157 0.000 1.067 180 M CA 3.520 58.697 55.300 -0.205 0.000 1.131 180 M CB 0.082 32.548 32.600 -0.222 0.000 1.368 180 M HN -0.268 7.793 8.290 -0.162 0.132 0.416 181 I N 0.287 120.784 120.570 -0.122 0.000 2.179 181 I HA -0.579 3.526 4.170 -0.107 0.000 0.242 181 I C 1.775 177.842 176.117 -0.084 0.000 1.088 181 I CA 4.087 65.330 61.300 -0.095 0.000 1.357 181 I CB -0.645 37.318 38.000 -0.062 0.000 1.051 181 I HN -0.555 7.512 8.210 -0.112 0.076 0.409 182 Q N -1.587 118.167 119.800 -0.077 0.000 2.197 182 Q HA -0.357 3.945 4.340 -0.062 0.000 0.207 182 Q C 2.946 178.890 176.000 -0.093 0.000 0.984 182 Q CA 3.297 59.055 55.803 -0.075 0.000 0.869 182 Q CB -0.263 28.433 28.738 -0.070 0.000 0.906 182 Q HN 0.527 8.649 8.270 -0.070 0.106 0.426 183 V N -0.039 119.801 119.914 -0.124 0.000 2.535 183 V HA -0.251 3.792 4.120 -0.128 0.000 0.246 183 V C 1.941 177.960 176.094 -0.125 0.000 1.045 183 V CA 2.897 65.111 62.300 -0.143 0.000 1.058 183 V CB -0.039 31.657 31.823 -0.212 0.000 0.689 183 V HN -0.497 7.451 8.190 -0.135 0.161 0.461 184 V N 1.847 121.690 119.914 -0.119 0.000 2.490 184 V HA -0.490 3.570 4.120 -0.099 0.000 0.250 184 V C 1.846 177.892 176.094 -0.079 0.000 1.061 184 V CA 4.593 66.834 62.300 -0.098 0.000 1.064 184 V CB -1.135 30.630 31.823 -0.097 0.000 0.670 184 V HN 0.504 8.513 8.190 -0.127 0.105 0.461 185 D N -1.012 119.344 120.400 -0.074 0.000 2.123 185 D HA -0.390 4.217 4.640 -0.055 0.000 0.196 185 D C 1.844 178.109 176.300 -0.058 0.000 0.992 185 D CA 4.239 58.203 54.000 -0.060 0.000 0.833 185 D CB 0.168 40.935 40.800 -0.056 0.000 0.954 185 D HN -0.042 8.280 8.370 -0.079 0.000 0.455 186 E N -0.930 119.230 120.200 -0.066 0.000 2.047 186 E HA -0.228 4.089 4.350 -0.055 0.000 0.191 186 E C 2.958 179.519 176.600 -0.065 0.000 0.987 186 E CA 2.519 58.880 56.400 -0.064 0.000 0.799 186 E CB 0.029 29.685 29.700 -0.072 0.000 0.752 186 E HN -0.691 7.625 8.360 -0.075 0.000 0.449 187 I N 1.270 121.795 120.570 -0.075 0.000 2.163 187 I HA -0.529 3.594 4.170 -0.078 0.000 0.243 187 I C 2.080 178.162 176.117 -0.058 0.000 1.085 187 I CA 3.999 65.255 61.300 -0.075 0.000 1.347 187 I CB -0.131 37.817 38.000 -0.087 0.000 1.044 187 I HN -0.125 7.966 8.210 -0.084 0.069 0.408 188 D N -1.507 118.862 120.400 -0.051 0.000 2.311 188 D HA -0.183 4.435 4.640 -0.036 0.000 0.212 188 D C 1.039 177.319 176.300 -0.034 0.000 0.972 188 D CA 2.579 56.555 54.000 -0.040 0.000 0.887 188 D CB -0.466 40.311 40.800 -0.038 0.000 0.915 188 D HN -0.298 8.038 8.370 -0.056 0.000 0.497 189 S N -2.216 113.462 115.700 -0.038 0.000 2.503 189 S HA 0.010 4.464 4.470 -0.028 0.000 0.217 189 S C 0.329 174.910 174.600 -0.032 0.000 0.999 189 S CA 1.612 59.793 58.200 -0.033 0.000 0.914 189 S CB 1.123 64.303 63.200 -0.034 0.000 0.782 189 S HN -0.390 7.700 8.310 -0.044 0.193 0.520 190 I N 3.789 124.336 120.570 -0.038 0.000 2.373 190 I HA 0.078 4.229 4.170 -0.032 0.000 0.287 190 I C -1.223 174.875 176.117 -0.031 0.000 1.124 190 I CA -1.782 59.495 61.300 -0.037 0.000 1.273 190 I CB -1.583 36.388 38.000 -0.048 0.000 1.578 190 I HN -0.364 7.700 8.210 -0.043 0.119 0.572 191 T N 3.318 117.858 114.554 -0.022 0.000 4.282 191 T HA -0.045 4.297 4.350 -0.014 0.000 0.231 191 T C -0.025 174.671 174.700 -0.007 0.000 1.004 191 T CA 1.239 63.331 62.100 -0.013 0.000 1.146 191 T CB -0.865 67.997 68.868 -0.010 0.000 1.285 191 T HN -0.034 8.131 8.240 -0.022 0.062 0.971 192 T N 2.229 116.778 114.554 -0.008 0.000 3.523 192 T HA -0.005 4.351 4.350 0.010 0.000 0.288 192 T C -1.576 173.122 174.700 -0.003 0.000 0.849 192 T CA 1.520 63.619 62.100 -0.001 0.000 0.961 192 T CB 1.103 69.968 68.868 -0.006 0.000 1.179 192 T HN 0.496 8.669 8.240 -0.017 0.058 0.598 193 L N 0.334 121.541 121.223 -0.028 0.000 2.475 193 L HA 0.418 4.733 4.340 -0.042 0.000 0.253 193 L C -2.173 174.669 176.870 -0.046 0.000 1.198 193 L CA -2.238 52.570 54.840 -0.053 0.000 0.814 193 L CB -1.100 40.904 42.059 -0.091 0.000 1.134 193 L HN -0.656 7.554 8.230 -0.034 0.000 0.478 194 P HA 0.075 4.522 4.420 0.044 0.000 0.281 194 P C -1.011 176.258 177.300 -0.051 0.000 1.249 194 P CA -0.550 62.531 63.100 -0.032 0.000 0.810 194 P CB 0.837 32.502 31.700 -0.057 0.000 1.008 195 D N -0.089 120.315 120.400 0.006 0.000 2.313 195 D HA -0.022 4.596 4.640 -0.037 0.000 0.247 195 D C 0.067 176.380 176.300 0.022 0.000 1.094 195 D CA -0.975 53.020 54.000 -0.008 0.000 0.925 195 D CB 1.106 41.901 40.800 -0.008 0.000 1.188 195 D HN 0.050 8.447 8.370 0.045 0.000 0.430 196 L N 3.622 124.842 121.223 -0.005 0.000 2.316 196 L HA 0.158 4.551 4.340 0.089 0.000 0.280 196 L C -0.042 176.818 176.870 -0.016 0.000 1.006 196 L CA -1.246 53.607 54.840 0.022 0.000 0.836 196 L CB 1.302 43.359 42.059 -0.003 0.000 1.221 196 L HN 0.184 8.394 8.230 -0.033 0.000 0.418 197 T N 7.147 121.687 114.554 -0.023 0.000 2.794 197 T HA 0.303 4.592 4.350 -0.101 0.000 0.296 197 T C -2.101 172.572 174.700 -0.044 0.000 0.949 197 T CA -1.640 60.406 62.100 -0.090 0.000 1.101 197 T CB 0.403 69.133 68.868 -0.231 0.000 0.905 197 T HN -0.226 8.022 8.240 0.013 0.000 0.516 198 P HA 0.351 4.907 4.420 -0.010 -0.143 0.293 198 P C -2.021 175.282 177.300 0.005 0.000 1.300 198 P CA -0.630 62.451 63.100 -0.032 0.000 0.792 198 P CB 1.114 32.766 31.700 -0.080 0.000 0.925 199 L N 3.805 125.045 121.223 0.028 0.000 2.313 199 L HA 0.426 4.943 4.340 0.063 -0.139 0.273 199 L C -1.348 175.504 176.870 -0.029 0.000 1.028 199 L CA -1.050 53.802 54.840 0.020 0.000 0.871 199 L CB 0.547 42.614 42.059 0.013 0.000 1.242 199 L HN 0.728 8.973 8.230 0.025 0.000 0.434 200 F N 7.312 127.204 119.950 -0.096 0.000 2.472 200 F HA 0.120 4.610 4.527 -0.062 0.000 0.364 200 F C -2.259 173.441 175.800 -0.166 0.000 1.090 200 F CA -1.161 56.785 58.000 -0.091 0.000 1.188 200 F CB 1.456 40.436 39.000 -0.034 0.000 1.105 200 F HN 0.044 8.442 8.300 0.163 0.000 0.536 201 I N 8.941 128.867 120.570 -1.073 0.000 2.321 201 I HA 0.170 3.937 4.170 -0.672 0.000 0.291 201 I C -1.085 174.352 176.117 -1.133 0.000 0.998 201 I CA -1.744 59.019 61.300 -0.896 0.000 1.227 201 I CB 1.332 38.984 38.000 -0.579 0.000 1.368 201 I HN 0.442 8.034 8.210 -1.030 0.000 0.466 202 S N 5.564 120.831 115.700 -0.722 0.000 2.488 202 S HA 0.106 4.565 4.470 -0.019 0.000 0.278 202 S C -0.050 174.529 174.600 -0.035 0.000 1.259 202 S CA 0.103 58.203 58.200 -0.167 0.000 1.061 202 S CB 0.679 63.959 63.200 0.132 0.000 0.910 202 S HN 0.030 8.054 8.310 -0.476 0.000 0.491 203 I N -1.619 118.913 120.570 -0.063 0.000 3.956 203 I HA 0.256 4.390 4.170 -0.059 0.000 0.333 203 I C -1.292 174.706 176.117 -0.199 0.000 1.302 203 I CA -1.001 60.158 61.300 -0.236 0.000 1.122 203 I CB 0.516 38.149 38.000 -0.611 0.000 1.013 203 I HN 0.012 8.253 8.210 0.051 0.000 0.405 204 D N -0.315 120.024 120.400 -0.101 0.000 3.118 204 D HA 0.427 5.131 4.640 0.107 0.000 0.286 204 D C -2.667 173.789 176.300 0.261 0.000 1.255 204 D CA -2.845 51.187 54.000 0.053 0.000 0.748 204 D CB 1.210 41.898 40.800 -0.186 0.000 1.332 204 D HN -0.633 7.726 8.370 0.094 0.067 0.575 205 P HA 0.007 4.729 4.420 0.178 -0.195 0.271 205 P C -0.121 177.270 177.300 0.151 0.000 1.216 205 P CA 0.942 64.143 63.100 0.168 0.000 0.771 205 P CB 0.360 32.138 31.700 0.130 0.000 0.864 206 E N -1.320 118.953 120.200 0.122 0.000 4.244 206 E HA -0.365 4.039 4.350 0.090 0.000 0.410 206 E C -0.112 176.514 176.600 0.043 0.000 0.548 206 E CA 1.974 58.441 56.400 0.113 0.000 1.450 206 E CB -1.187 28.615 29.700 0.169 0.000 1.911 206 E HN 0.149 8.574 8.360 0.107 0.000 0.350 207 R N -2.056 118.438 120.500 -0.010 0.000 2.167 207 R HA 0.110 4.373 4.340 -0.127 0.000 0.201 207 R C 0.425 176.737 176.300 0.020 0.000 1.024 207 R CA 0.127 56.184 56.100 -0.071 0.000 1.053 207 R CB 0.879 31.110 30.300 -0.114 0.000 0.987 207 R HN -0.516 7.722 8.270 0.089 0.085 0.493 208 D N 0.425 120.891 120.400 0.110 0.000 2.348 208 D HA 0.376 5.001 4.640 -0.024 0.000 0.249 208 D C -1.293 175.050 176.300 0.070 0.000 1.110 208 D CA 0.302 54.344 54.000 0.070 0.000 0.967 208 D CB 1.511 42.411 40.800 0.166 0.000 1.139 208 D HN -0.222 8.163 8.370 0.205 0.107 0.466 209 T N -0.258 114.330 114.554 0.057 0.000 2.893 209 T HA 0.136 4.529 4.350 0.073 0.000 0.337 209 T C -0.504 174.240 174.700 0.072 0.000 1.587 209 T CA -0.235 61.902 62.100 0.060 0.000 1.066 209 T CB 2.722 71.614 68.868 0.040 0.000 1.414 209 T HN -0.177 8.086 8.240 0.039 0.000 0.488 210 K N 3.373 123.824 120.400 0.085 0.000 2.032 210 K HA -0.400 4.014 4.320 0.157 0.000 0.209 210 K C 1.709 178.374 176.600 0.108 0.000 1.048 210 K CA 4.536 60.891 56.287 0.113 0.000 0.927 210 K CB -0.209 32.346 32.500 0.091 0.000 0.712 210 K HN 0.450 8.744 8.250 0.074 0.000 0.441 211 E N -1.774 118.467 120.200 0.070 0.000 2.152 211 E HA -0.240 4.151 4.350 0.069 0.000 0.192 211 E C 2.425 179.055 176.600 0.051 0.000 0.983 211 E CA 3.209 59.644 56.400 0.059 0.000 0.818 211 E CB -1.128 28.596 29.700 0.039 0.000 0.758 211 E HN 0.450 8.845 8.360 0.058 0.000 0.467 212 A N 0.406 123.244 122.820 0.031 0.000 1.873 212 A HA -0.145 4.178 4.320 0.005 0.000 0.215 212 A C 2.109 179.688 177.584 -0.008 0.000 1.186 212 A CA 2.842 54.878 52.037 -0.001 0.000 0.616 212 A CB -0.891 18.089 19.000 -0.034 0.000 0.823 212 A HN -0.081 8.089 8.150 0.033 0.000 0.442 213 I N -1.535 119.032 120.570 -0.005 0.000 2.226 213 I HA -0.458 3.655 4.170 -0.095 0.000 0.245 213 I C 1.688 177.830 176.117 0.042 0.000 1.100 213 I CA 1.489 62.776 61.300 -0.022 0.000 1.374 213 I CB -1.391 36.614 38.000 0.008 0.000 1.057 213 I HN 0.091 8.312 8.210 0.019 0.000 0.413 214 A N 0.811 123.712 122.820 0.134 0.000 1.940 214 A HA -0.343 4.161 4.320 0.307 0.000 0.219 214 A C 2.213 179.862 177.584 0.108 0.000 1.176 214 A CA 3.251 55.407 52.037 0.198 0.000 0.631 214 A CB -0.555 18.559 19.000 0.190 0.000 0.814 214 A HN 0.563 8.689 8.150 0.141 0.108 0.446 215 N N -1.703 117.051 118.700 0.090 0.000 2.188 215 N HA -0.253 4.529 4.740 0.069 0.000 0.184 215 N C 2.325 177.912 175.510 0.128 0.000 1.018 215 N CA 3.351 56.453 53.050 0.086 0.000 0.858 215 N CB 0.141 38.671 38.487 0.071 0.000 0.989 215 N HN -0.338 8.091 8.380 0.082 0.000 0.426 216 Y N 3.232 123.513 120.300 -0.032 0.000 2.163 216 Y HA -0.244 4.350 4.550 0.073 0.000 0.288 216 Y C 1.876 177.727 175.900 -0.081 0.000 1.136 216 Y CA 3.344 61.436 58.100 -0.013 0.000 1.147 216 Y CB 0.171 38.572 38.460 -0.098 0.000 0.987 216 Y HN -0.324 8.072 8.280 0.193 0.000 0.509 217 V N -1.331 118.524 119.914 -0.099 0.000 2.332 217 V HA -0.718 3.104 4.120 -0.496 0.000 0.248 217 V C 1.445 177.436 176.094 -0.171 0.000 1.055 217 V CA 4.398 66.540 62.300 -0.263 0.000 1.038 217 V CB -0.182 31.510 31.823 -0.218 0.000 0.651 217 V HN 0.506 8.589 8.190 0.004 0.109 0.450 218 K N -2.619 117.754 120.400 -0.045 0.000 2.160 218 K HA -0.344 3.967 4.320 -0.015 0.000 0.206 218 K C 1.152 177.742 176.600 -0.017 0.000 1.047 218 K CA 2.795 59.073 56.287 -0.014 0.000 0.930 218 K CB -0.116 32.398 32.500 0.023 0.000 0.720 218 K HN -0.253 7.997 8.250 0.000 0.000 0.450 219 E N -3.633 116.570 120.200 0.005 0.000 2.216 219 E HA -0.074 4.297 4.350 0.036 0.000 0.192 219 E C 0.912 177.587 176.600 0.126 0.000 0.973 219 E CA 1.648 58.086 56.400 0.063 0.000 0.851 219 E CB 1.461 31.213 29.700 0.088 0.000 0.804 219 E HN -0.594 7.616 8.360 -0.005 0.147 0.477 220 F N -4.484 115.347 119.950 -0.199 0.000 2.739 220 F HA 0.374 4.814 4.527 -0.145 0.000 0.366 220 F C -1.708 173.985 175.800 -0.179 0.000 1.279 220 F CA -1.114 56.770 58.000 -0.194 0.000 1.151 220 F CB 0.863 39.719 39.000 -0.239 0.000 1.132 220 F HN -0.851 7.419 8.300 -0.050 0.000 0.511 221 S N 1.344 116.841 115.700 -0.338 0.000 2.737 221 S HA 0.377 4.675 4.470 -0.286 0.000 0.269 221 S C -1.230 173.269 174.600 -0.168 0.000 1.150 221 S CA -1.955 56.052 58.200 -0.322 0.000 1.077 221 S CB 2.688 65.603 63.200 -0.476 0.000 1.075 221 S HN -0.663 7.504 8.310 -0.238 0.000 0.476 222 P HA 0.038 4.425 4.420 -0.056 0.000 0.226 222 P C -1.055 176.209 177.300 -0.060 0.000 1.161 222 P CA 0.599 63.657 63.100 -0.069 0.000 0.804 222 P CB 0.436 32.103 31.700 -0.055 0.000 0.829 223 K N -1.699 118.654 120.400 -0.079 0.000 2.814 223 K HA 0.212 4.510 4.320 -0.037 0.000 0.205 223 K C -2.084 174.466 176.600 -0.083 0.000 1.093 223 K CA -0.791 55.458 56.287 -0.062 0.000 1.035 223 K CB 0.241 32.709 32.500 -0.054 0.000 1.220 223 K HN -0.201 7.986 8.250 -0.104 0.000 0.576 224 L N 1.982 123.158 121.223 -0.078 0.000 2.434 224 L HA 0.367 4.664 4.340 -0.071 0.000 0.260 224 L C -1.570 175.282 176.870 -0.029 0.000 0.983 224 L CA -0.894 53.891 54.840 -0.091 0.000 0.820 224 L CB 3.312 45.254 42.059 -0.195 0.000 1.361 224 L HN -0.351 7.845 8.230 -0.056 0.000 0.410 225 V N -0.880 119.046 119.914 0.020 0.000 2.495 225 V HA 0.514 4.721 4.120 0.146 0.000 0.298 225 V C -1.468 174.620 176.094 -0.009 0.000 1.031 225 V CA -2.569 59.791 62.300 0.100 0.000 0.871 225 V CB 2.197 34.188 31.823 0.279 0.000 0.988 225 V HN 0.228 8.428 8.190 0.017 0.000 0.432 226 G N 3.505 112.171 108.800 -0.224 0.000 2.384 226 G HA2 0.547 4.793 3.960 0.264 0.000 0.316 226 G HA3 0.547 4.409 3.960 -0.163 0.000 0.316 226 G C -2.185 172.818 174.900 0.170 0.000 1.160 226 G CA -1.279 43.827 45.100 0.009 0.000 0.936 226 G HN -0.382 7.484 8.290 -0.706 0.000 0.455 227 L N 6.481 127.770 121.223 0.110 0.000 2.275 227 L HA 0.678 5.234 4.340 0.105 -0.153 0.288 227 L C -0.921 175.963 176.870 0.024 0.000 1.046 227 L CA -0.659 54.200 54.840 0.031 0.000 0.805 227 L CB 1.109 43.090 42.059 -0.131 0.000 1.193 227 L HN 0.846 9.114 8.230 0.063 0.000 0.426 228 T N 3.734 118.334 114.554 0.077 0.000 3.168 228 T HA 0.026 4.417 4.350 0.068 0.000 0.373 228 T C -1.831 172.924 174.700 0.093 0.000 1.681 228 T CA -0.541 61.616 62.100 0.095 0.000 1.135 228 T CB 1.100 70.059 68.868 0.152 0.000 1.477 228 T HN 0.572 8.752 8.240 0.091 0.114 0.480 229 G N 3.968 112.818 108.800 0.082 0.000 2.680 229 G HA2 0.110 4.112 3.960 0.071 0.000 0.092 229 G HA3 0.110 4.111 3.960 0.068 0.000 0.092 229 G C -1.786 173.155 174.900 0.068 0.000 1.097 229 G CA 0.674 45.817 45.100 0.072 0.000 1.368 229 G HN -0.194 8.146 8.290 0.084 0.000 0.619 230 T N 0.163 114.754 114.554 0.062 0.000 2.899 230 T HA 0.301 4.686 4.350 0.058 0.000 0.284 230 T C 1.251 175.989 174.700 0.062 0.000 1.004 230 T CA -2.022 60.113 62.100 0.058 0.000 1.043 230 T CB 2.258 71.156 68.868 0.050 0.000 1.013 230 T HN 0.310 8.959 8.240 0.061 -0.372 0.518 231 R N 2.672 123.208 120.500 0.060 0.000 2.096 231 R HA -0.437 3.944 4.340 0.068 0.000 0.235 231 R C 1.659 177.991 176.300 0.053 0.000 1.127 231 R CA 4.043 60.179 56.100 0.060 0.000 0.968 231 R CB -0.145 30.188 30.300 0.055 0.000 0.861 231 R HN 0.639 8.943 8.270 0.057 0.000 0.440 232 E N -1.495 118.733 120.200 0.047 0.000 2.058 232 E HA -0.336 4.036 4.350 0.038 0.000 0.194 232 E C 2.189 178.823 176.600 0.056 0.000 0.997 232 E CA 3.564 59.990 56.400 0.044 0.000 0.801 232 E CB -0.408 29.314 29.700 0.038 0.000 0.746 232 E HN 0.382 8.754 8.360 0.046 0.015 0.450 233 E N -1.050 119.188 120.200 0.064 0.000 2.077 233 E HA -0.301 4.106 4.350 0.095 0.000 0.193 233 E C 2.611 179.262 176.600 0.086 0.000 0.989 233 E CA 2.889 59.339 56.400 0.084 0.000 0.800 233 E CB 0.066 29.816 29.700 0.084 0.000 0.746 233 E HN -0.501 7.895 8.360 0.060 0.000 0.452 234 V N -0.647 119.308 119.914 0.068 0.000 2.515 234 V HA -0.469 3.682 4.120 0.051 0.000 0.250 234 V C 1.798 177.940 176.094 0.080 0.000 1.058 234 V CA 4.772 67.111 62.300 0.066 0.000 1.064 234 V CB -0.320 31.541 31.823 0.065 0.000 0.675 234 V HN -0.751 7.404 8.190 0.064 0.074 0.461 235 D N -0.632 119.809 120.400 0.068 0.000 2.149 235 D HA -0.281 4.389 4.640 0.049 0.000 0.201 235 D C 2.181 178.521 176.300 0.068 0.000 0.972 235 D CA 3.520 57.553 54.000 0.055 0.000 0.835 235 D CB 0.173 40.993 40.800 0.033 0.000 0.966 235 D HN 0.154 8.561 8.370 0.062 0.000 0.476 236 Q N 0.260 120.111 119.800 0.084 0.000 2.020 236 Q HA -0.239 4.148 4.340 0.078 0.000 0.202 236 Q C 2.442 178.536 176.000 0.156 0.000 0.982 236 Q CA 2.646 58.512 55.803 0.104 0.000 0.838 236 Q CB -0.285 28.521 28.738 0.114 0.000 0.899 236 Q HN -0.507 7.811 8.270 0.080 0.000 0.423 237 V N -0.686 119.343 119.914 0.191 0.000 2.626 237 V HA -0.438 3.914 4.120 0.388 0.000 0.252 237 V C 0.929 177.165 176.094 0.238 0.000 1.067 237 V CA 2.764 65.226 62.300 0.270 0.000 1.081 237 V CB -0.325 31.601 31.823 0.171 0.000 0.686 237 V HN -0.257 8.027 8.190 0.157 0.000 0.468 238 A N -2.697 120.209 122.820 0.144 0.000 2.119 238 A HA -0.116 4.253 4.320 0.081 0.000 0.217 238 A C 1.563 179.191 177.584 0.073 0.000 1.153 238 A CA 2.263 54.358 52.037 0.096 0.000 0.692 238 A CB -0.579 18.467 19.000 0.078 0.000 0.799 238 A HN -0.209 7.922 8.150 0.125 0.094 0.458 239 R N -1.135 119.409 120.500 0.073 0.000 2.061 239 R HA -0.241 4.113 4.340 0.024 0.000 0.230 239 R C 2.193 178.510 176.300 0.028 0.000 1.140 239 R CA 1.986 58.111 56.100 0.040 0.000 0.940 239 R CB -0.721 29.598 30.300 0.032 0.000 0.839 239 R HN -0.374 7.790 8.270 0.093 0.162 0.429 240 A N -1.319 121.533 122.820 0.053 0.000 1.826 240 A HA -0.076 4.272 4.320 -0.098 -0.087 0.214 240 A C 1.886 179.402 177.584 -0.113 0.000 1.212 240 A CA 2.091 54.102 52.037 -0.044 0.000 0.605 240 A CB 0.339 19.347 19.000 0.013 0.000 0.861 240 A HN -0.657 7.558 8.150 0.108 0.000 0.447 241 Y N -1.595 118.761 120.300 0.092 0.000 2.830 241 Y HA -0.038 4.606 4.550 0.157 0.000 0.371 241 Y C -0.873 174.998 175.900 -0.048 0.000 1.246 241 Y CA -1.647 56.516 58.100 0.104 0.000 1.890 241 Y CB -2.089 36.532 38.460 0.269 0.000 1.995 241 Y HN -0.397 8.124 8.280 0.403 0.000 0.430 242 R N 4.118 124.645 120.500 0.045 0.000 3.416 242 R HA -0.248 4.298 4.340 0.029 -0.189 0.188 242 R C 0.447 176.744 176.300 -0.005 0.000 1.727 242 R CA 0.736 56.845 56.100 0.016 0.000 1.165 242 R CB -2.024 28.278 30.300 0.003 0.000 1.277 242 R HN -0.103 8.103 8.270 0.020 0.075 0.679 243 V N 1.341 121.209 119.914 -0.076 0.000 2.220 243 V HA -0.296 3.780 4.120 -0.073 0.000 0.246 243 V C -0.402 175.782 176.094 0.150 0.000 1.049 243 V CA 1.331 63.591 62.300 -0.066 0.000 1.003 243 V CB 0.262 31.914 31.823 -0.286 0.000 0.634 243 V HN -0.062 7.966 8.190 -0.166 0.062 0.444 244 Y N -1.506 118.815 120.300 0.035 0.000 2.564 244 Y HA -0.346 4.099 4.550 -0.174 0.000 0.026 244 Y C -1.981 173.975 175.900 0.094 0.000 1.760 244 Y CA 0.477 58.561 58.100 -0.027 0.000 1.378 244 Y CB -0.106 38.319 38.460 -0.058 0.000 2.026 244 Y HN -0.399 7.995 8.280 0.191 0.000 0.263 245 Y N 0.523 120.476 120.300 -0.579 0.000 2.656 245 Y HA 0.303 4.694 4.550 -0.265 0.000 0.334 245 Y C -1.815 173.830 175.900 -0.425 0.000 1.179 245 Y CA -1.586 56.288 58.100 -0.377 0.000 1.050 245 Y CB 1.390 39.726 38.460 -0.206 0.000 1.308 245 Y HN -0.146 7.409 8.280 -1.208 0.000 0.456 246 S N 1.364 117.021 115.700 -0.071 0.000 2.566 246 S HA 0.020 4.393 4.470 -0.163 0.000 0.280 246 S C -0.086 174.483 174.600 -0.052 0.000 1.343 246 S CA -0.684 57.468 58.200 -0.079 0.000 1.036 246 S CB 0.271 63.471 63.200 0.002 0.000 0.866 246 S HN 0.305 8.636 8.310 0.035 0.000 0.526 247 P HA 0.078 4.424 4.420 -0.124 0.000 0.275 247 P C -0.614 176.652 177.300 -0.058 0.000 1.310 247 P CA -0.632 62.412 63.100 -0.094 0.000 0.904 247 P CB 0.972 32.600 31.700 -0.120 0.000 1.381 248 G N 1.698 110.472 108.800 -0.043 0.000 2.422 248 G HA2 -0.252 3.863 3.960 -0.084 0.000 0.290 248 G HA3 -0.252 3.596 3.960 -0.187 0.000 0.290 248 G C -1.824 172.994 174.900 -0.137 0.000 1.059 248 G CA -0.247 44.785 45.100 -0.113 0.000 1.242 248 G HN -0.149 8.051 8.290 -0.011 0.083 0.520 249 P HA 0.048 4.419 4.420 -0.081 0.000 0.252 249 P C -1.604 175.646 177.300 -0.083 0.000 1.727 249 P CA -0.472 62.581 63.100 -0.079 0.000 1.134 249 P CB -1.229 30.439 31.700 -0.054 0.000 1.876 250 K N 2.247 122.583 120.400 -0.107 0.000 2.203 250 K HA 0.127 4.393 4.320 -0.090 0.000 0.251 250 K C -1.488 175.066 176.600 -0.077 0.000 0.944 250 K CA -0.921 55.300 56.287 -0.109 0.000 0.829 250 K CB 1.704 34.093 32.500 -0.185 0.000 1.125 250 K HN -0.407 7.747 8.250 -0.123 0.022 0.430 251 D N 1.756 122.122 120.400 -0.058 0.000 1.083 251 D HA -0.108 4.509 4.640 -0.038 0.000 0.827 251 D C -0.091 176.192 176.300 -0.028 0.000 0.597 251 D CA 1.732 55.709 54.000 -0.039 0.000 1.220 251 D CB -0.033 40.747 40.800 -0.033 0.000 1.950 251 D HN 0.236 8.571 8.370 -0.058 0.000 0.370 252 E N 0.081 120.266 120.200 -0.026 0.000 2.274 252 E HA -0.158 4.183 4.350 -0.015 0.000 0.194 252 E C -0.412 176.179 176.600 -0.015 0.000 0.996 252 E CA 1.300 57.690 56.400 -0.018 0.000 0.840 252 E CB 0.595 30.285 29.700 -0.017 0.000 0.772 252 E HN 0.177 8.519 8.360 -0.030 0.000 0.491 253 D N -4.085 116.304 120.400 -0.019 0.000 2.692 253 D HA 0.076 4.713 4.640 -0.006 0.000 0.303 253 D C -0.099 176.187 176.300 -0.023 0.000 1.278 253 D CA -0.515 53.478 54.000 -0.012 0.000 0.852 253 D CB 1.299 42.097 40.800 -0.004 0.000 1.375 253 D HN -0.709 7.605 8.370 -0.029 0.039 0.453 254 E N -0.269 119.930 120.200 -0.001 0.000 2.412 254 E HA -0.257 4.086 4.350 -0.013 0.000 0.207 254 E C -0.680 175.918 176.600 -0.004 0.000 1.252 254 E CA 0.377 56.788 56.400 0.019 0.000 1.004 254 E CB -1.232 28.518 29.700 0.082 0.000 1.027 254 E HN 0.081 8.448 8.360 0.011 0.000 0.517 255 D N -0.894 119.458 120.400 -0.080 0.000 2.443 255 D HA -0.258 4.392 4.640 0.018 0.000 0.234 255 D C -0.911 175.227 176.300 -0.269 0.000 1.172 255 D CA 1.293 55.243 54.000 -0.083 0.000 0.878 255 D CB 0.695 41.447 40.800 -0.080 0.000 1.204 255 D HN -0.320 7.876 8.370 -0.070 0.131 0.453 256 Y N 0.597 120.886 120.300 -0.018 0.000 2.558 256 Y HA 0.133 4.712 4.550 0.048 0.000 0.316 256 Y C -0.303 175.630 175.900 0.056 0.000 0.967 256 Y CA -1.407 56.709 58.100 0.027 0.000 1.126 256 Y CB 0.206 38.676 38.460 0.018 0.000 1.155 256 Y HN 0.259 8.596 8.280 0.095 0.000 0.628 257 I N 4.952 125.574 120.570 0.087 0.000 2.710 257 I HA -0.212 4.001 4.170 0.072 0.000 0.307 257 I C -1.063 175.107 176.117 0.088 0.000 1.175 257 I CA 1.293 62.632 61.300 0.065 0.000 2.125 257 I CB -1.548 36.462 38.000 0.016 0.000 1.576 257 I HN 0.217 8.900 8.210 0.014 -0.465 0.995 258 V N 6.678 126.690 119.914 0.163 0.000 2.347 258 V HA 0.167 4.649 4.120 0.210 -0.237 0.280 258 V C -0.589 175.562 176.094 0.095 0.000 1.021 258 V CA -1.693 60.711 62.300 0.172 0.000 0.847 258 V CB 0.698 32.636 31.823 0.193 0.000 0.990 258 V HN -0.046 8.208 8.190 0.225 0.071 0.444 259 D N 5.984 126.460 120.400 0.126 0.000 2.398 259 D HA -0.029 4.639 4.640 0.047 0.000 0.247 259 D C -1.279 175.150 176.300 0.214 0.000 1.227 259 D CA -0.265 53.803 54.000 0.112 0.000 0.980 259 D CB 1.762 42.627 40.800 0.107 0.000 1.106 259 D HN 0.055 8.631 8.370 0.223 -0.072 0.493 260 H N -0.251 118.781 119.070 -0.062 0.000 2.727 260 H HA 0.275 4.741 4.556 -0.150 0.000 0.330 260 H C 0.115 175.429 175.328 -0.024 0.000 0.986 260 H CA -0.778 55.227 56.048 -0.071 0.000 1.251 260 H CB 0.994 30.746 29.762 -0.015 0.000 1.493 260 H HN 0.027 8.420 8.280 0.190 0.000 0.515 261 T N 6.031 120.577 114.554 -0.013 0.000 3.113 261 T HA -0.162 4.216 4.350 0.045 0.000 0.263 261 T C 0.387 175.121 174.700 0.057 0.000 1.143 261 T CA -0.270 61.841 62.100 0.019 0.000 1.090 261 T CB 0.338 69.194 68.868 -0.019 0.000 0.922 261 T HN 0.602 8.762 8.240 -0.133 0.000 0.521 262 I N -5.502 115.106 120.570 0.064 0.000 5.158 262 I HA -0.372 4.064 4.170 0.134 -0.185 0.126 262 I C -2.498 173.706 176.117 0.144 0.000 1.344 262 I CA 0.860 62.230 61.300 0.117 0.000 2.637 262 I CB -1.949 36.124 38.000 0.122 0.000 2.338 262 I HN -0.175 7.982 8.210 0.031 0.072 0.320 263 I N -1.584 119.095 120.570 0.181 0.000 2.908 263 I HA 0.597 5.059 4.170 0.159 -0.196 0.300 263 I C -2.951 173.359 176.117 0.322 0.000 1.385 263 I CA -1.748 59.648 61.300 0.160 0.000 1.004 263 I CB 4.045 42.038 38.000 -0.012 0.000 1.309 263 I HN -0.706 7.607 8.210 0.173 0.000 0.449 264 M N 4.802 124.550 119.600 0.246 0.000 2.213 264 M HA 0.478 5.290 4.480 0.553 0.000 0.286 264 M C -2.372 174.042 176.300 0.188 0.000 1.008 264 M CA -0.913 54.610 55.300 0.372 0.000 0.937 264 M CB 4.060 36.859 32.600 0.330 0.000 1.600 264 M HN 0.529 8.792 8.290 0.117 0.098 0.450 265 Y N 3.943 124.432 120.300 0.316 0.000 2.352 265 Y HA 0.325 5.112 4.550 0.179 -0.130 0.326 265 Y C -1.662 174.462 175.900 0.374 0.000 1.166 265 Y CA -0.895 57.376 58.100 0.285 0.000 1.182 265 Y CB 2.909 41.550 38.460 0.303 0.000 1.216 265 Y HN 0.347 8.973 8.280 0.577 0.000 0.474 266 L N 2.758 124.308 121.223 0.544 0.000 2.255 266 L HA 0.418 5.179 4.340 0.486 -0.130 0.289 266 L C -1.808 175.361 176.870 0.498 0.000 1.046 266 L CA -1.483 53.657 54.840 0.499 0.000 0.816 266 L CB 0.445 42.766 42.059 0.435 0.000 1.197 266 L HN 0.560 8.979 8.230 0.473 0.095 0.427 267 I N 6.601 127.438 120.570 0.445 0.000 2.412 267 I HA 0.666 5.281 4.170 0.291 -0.271 0.296 267 I C -0.505 175.769 176.117 0.262 0.000 0.987 267 I CA -2.297 59.198 61.300 0.325 0.000 1.180 267 I CB 2.075 40.249 38.000 0.290 0.000 1.340 267 I HN 0.949 9.414 8.210 0.424 0.000 0.455 268 G N 2.580 111.402 108.800 0.038 0.000 2.531 268 G HA2 0.501 4.099 3.960 -0.603 0.000 0.313 268 G HA3 0.501 4.123 3.960 -0.564 0.000 0.313 268 G C -1.317 173.280 174.900 -0.504 0.000 1.238 268 G CA -2.051 42.787 45.100 -0.437 0.000 0.994 268 G HN 0.623 8.928 8.290 0.025 0.000 0.493 269 P HA -0.020 4.318 4.420 -0.419 -0.169 0.223 269 P C -0.999 176.011 177.300 -0.483 0.000 1.151 269 P CA 1.560 64.278 63.100 -0.636 0.000 0.787 269 P CB 0.511 31.693 31.700 -0.863 0.000 0.788 270 D N -3.439 116.679 120.400 -0.471 0.000 2.498 270 D HA 0.081 4.574 4.640 -0.245 0.000 0.223 270 D C -0.841 175.363 176.300 -0.160 0.000 1.125 270 D CA 0.025 53.855 54.000 -0.282 0.000 0.835 270 D CB 0.304 40.953 40.800 -0.251 0.000 1.086 270 D HN -0.076 7.916 8.370 -0.586 0.027 0.510 271 G N -0.661 108.048 108.800 -0.152 0.000 2.662 271 G HA2 0.232 4.147 3.960 -0.075 0.000 0.302 271 G HA3 0.232 4.176 3.960 -0.026 0.000 0.302 271 G C -0.849 173.997 174.900 -0.089 0.000 1.389 271 G CA -1.008 44.044 45.100 -0.079 0.000 0.998 271 G HN -0.804 7.354 8.290 -0.220 0.000 0.502 272 E N 4.243 124.340 120.200 -0.172 0.000 2.005 272 E HA -0.276 3.855 4.350 -0.366 0.000 0.198 272 E C -1.102 175.277 176.600 -0.368 0.000 1.010 272 E CA 2.524 58.675 56.400 -0.415 0.000 0.825 272 E CB 0.342 29.674 29.700 -0.614 0.000 0.769 272 E HN 0.604 8.868 8.360 -0.159 0.000 0.456 273 F N -4.795 115.214 119.950 0.099 0.000 2.499 273 F HA 0.342 5.197 4.527 0.246 -0.180 0.333 273 F C 0.343 176.240 175.800 0.163 0.000 1.138 273 F CA -2.143 55.964 58.000 0.178 0.000 0.945 273 F CB 1.735 40.840 39.000 0.174 0.000 1.181 273 F HN -0.370 7.904 8.300 -0.044 0.000 0.435 274 L N 2.652 124.075 121.223 0.333 0.000 2.357 274 L HA 0.253 4.697 4.340 0.174 0.000 0.211 274 L C -0.418 176.520 176.870 0.114 0.000 1.075 274 L CA 0.698 55.631 54.840 0.155 0.000 0.830 274 L CB 0.998 43.057 42.059 -0.000 0.000 0.996 274 L HN 0.621 9.080 8.230 0.381 0.000 0.467 275 D N -3.971 116.522 120.400 0.155 0.000 2.665 275 D HA 0.090 4.750 4.640 0.033 0.000 0.287 275 D C -2.492 173.709 176.300 -0.165 0.000 1.266 275 D CA -1.028 52.966 54.000 -0.009 0.000 0.830 275 D CB 3.137 43.958 40.800 0.035 0.000 1.356 275 D HN -0.857 7.676 8.370 0.272 0.000 0.437 276 Y N -5.653 114.125 120.300 -0.871 0.000 2.592 276 Y HA 0.956 5.111 4.550 -0.962 -0.182 0.334 276 Y C -2.885 172.203 175.900 -1.354 0.000 1.136 276 Y CA -2.010 55.448 58.100 -1.071 0.000 1.042 276 Y CB 2.687 40.632 38.460 -0.858 0.000 1.325 276 Y HN -0.072 7.491 8.280 -1.195 0.000 0.457 277 F N -2.281 117.641 119.950 -0.047 0.000 2.675 277 F HA 0.363 4.823 4.527 -0.111 0.000 0.324 277 F C -1.170 174.654 175.800 0.040 0.000 1.106 277 F CA -0.933 57.039 58.000 -0.046 0.000 0.970 277 F CB 3.814 42.787 39.000 -0.046 0.000 1.385 277 F HN 0.636 8.655 8.300 -0.285 0.110 0.489 278 G N -2.895 106.041 108.800 0.228 0.000 2.332 278 G HA2 -0.119 4.030 3.960 0.198 0.000 0.265 278 G HA3 -0.119 3.943 3.960 0.170 0.000 0.265 278 G C -1.569 173.411 174.900 0.133 0.000 1.329 278 G CA -0.179 45.029 45.100 0.179 0.000 0.949 278 G HN -0.276 8.160 8.290 0.245 0.000 0.476 279 Q N 1.101 120.971 119.800 0.118 0.000 2.326 279 Q HA -0.352 4.038 4.340 0.084 0.000 0.314 279 Q C 0.870 176.915 176.000 0.075 0.000 1.091 279 Q CA 1.493 57.350 55.803 0.090 0.000 0.974 279 Q CB 0.210 28.999 28.738 0.086 0.000 1.220 279 Q HN -0.066 8.446 8.270 0.130 -0.164 0.398 280 N N -2.642 116.092 118.700 0.058 0.000 2.927 280 N HA -0.377 4.385 4.740 0.037 0.000 0.220 280 N C -0.731 174.802 175.510 0.039 0.000 0.845 280 N CA 1.748 54.824 53.050 0.044 0.000 1.089 280 N CB -1.290 37.223 38.487 0.043 0.000 0.994 280 N HN 0.570 8.983 8.380 0.055 0.000 0.616 281 K N 3.225 123.655 120.400 0.050 0.000 2.363 281 K HA -0.154 4.184 4.320 0.030 0.000 0.289 281 K C -0.176 176.450 176.600 0.042 0.000 1.063 281 K CA 0.029 56.345 56.287 0.049 0.000 0.967 281 K CB 0.123 32.665 32.500 0.071 0.000 0.987 281 K HN -0.283 7.890 8.250 0.064 0.115 0.473 282 R N 5.607 126.120 120.500 0.021 0.000 2.905 282 R HA -0.165 4.176 4.340 0.002 0.000 0.273 282 R C 0.504 176.794 176.300 -0.017 0.000 1.033 282 R CA 0.511 56.612 56.100 0.002 0.000 1.182 282 R CB 0.529 30.827 30.300 -0.004 0.000 1.097 282 R HN 0.182 8.463 8.270 0.018 0.000 0.504 283 K N 0.088 120.469 120.400 -0.032 0.000 1.978 283 K HA -0.223 4.052 4.320 -0.075 0.000 0.221 283 K C 2.207 178.766 176.600 -0.068 0.000 1.036 283 K CA 2.579 58.831 56.287 -0.057 0.000 0.996 283 K CB -0.483 31.986 32.500 -0.051 0.000 0.755 283 K HN 0.137 8.372 8.250 -0.025 0.000 0.445 284 G N -2.039 106.727 108.800 -0.056 0.000 2.471 284 G HA2 -0.195 3.720 3.960 -0.074 0.000 0.219 284 G HA3 -0.195 3.733 3.960 -0.052 0.000 0.219 284 G C 0.748 175.610 174.900 -0.064 0.000 1.125 284 G CA 1.629 46.692 45.100 -0.062 0.000 0.775 284 G HN 0.350 8.613 8.290 -0.045 0.000 0.548 285 E N 1.265 121.435 120.200 -0.050 0.000 2.358 285 E HA -0.146 4.174 4.350 -0.049 0.000 0.195 285 E C 2.115 178.689 176.600 -0.043 0.000 1.010 285 E CA 1.661 58.036 56.400 -0.042 0.000 0.856 285 E CB -1.194 28.492 29.700 -0.024 0.000 0.795 285 E HN 0.478 8.766 8.360 -0.043 0.046 0.504 286 I N 1.571 122.100 120.570 -0.069 0.000 2.252 286 I HA -0.462 3.706 4.170 -0.003 0.000 0.245 286 I C 1.524 177.543 176.117 -0.164 0.000 1.102 286 I CA 3.868 65.091 61.300 -0.128 0.000 1.385 286 I CB -0.449 37.359 38.000 -0.320 0.000 1.064 286 I HN 0.303 8.315 8.210 -0.080 0.150 0.414 287 A N -0.823 121.906 122.820 -0.152 0.000 1.902 287 A HA -0.364 3.861 4.320 -0.159 0.000 0.217 287 A C 1.714 179.222 177.584 -0.127 0.000 1.181 287 A CA 3.207 55.160 52.037 -0.140 0.000 0.623 287 A CB -1.158 17.771 19.000 -0.118 0.000 0.818 287 A HN -0.325 7.743 8.150 -0.137 0.000 0.443 288 A N -2.222 120.535 122.820 -0.105 0.000 1.933 288 A HA -0.331 3.925 4.320 -0.107 0.000 0.218 288 A C 2.224 179.722 177.584 -0.144 0.000 1.175 288 A CA 2.860 54.834 52.037 -0.105 0.000 0.628 288 A CB -1.099 17.856 19.000 -0.076 0.000 0.814 288 A HN -0.311 7.784 8.150 -0.092 0.000 0.444 289 S N -0.253 115.369 115.700 -0.131 0.000 2.359 289 S HA -0.323 3.995 4.470 -0.252 0.000 0.224 289 S C 2.140 176.470 174.600 -0.450 0.000 1.035 289 S CA 4.296 62.374 58.200 -0.204 0.000 1.018 289 S CB 0.026 63.261 63.200 0.058 0.000 0.876 289 S HN -0.177 7.908 8.310 -0.082 0.177 0.448 290 I N 1.047 121.478 120.570 -0.231 0.000 2.394 290 I HA -0.387 3.692 4.170 -0.152 0.000 0.251 290 I C 1.390 177.339 176.117 -0.280 0.000 1.136 290 I CA 3.739 64.909 61.300 -0.216 0.000 1.425 290 I CB -0.150 37.760 38.000 -0.149 0.000 1.079 290 I HN 0.037 8.159 8.210 -0.147 0.000 0.425 291 A N -2.193 120.490 122.820 -0.228 0.000 2.121 291 A HA -0.224 3.997 4.320 -0.165 0.000 0.218 291 A C 0.651 178.123 177.584 -0.188 0.000 1.154 291 A CA 2.563 54.492 52.037 -0.181 0.000 0.679 291 A CB -0.916 18.006 19.000 -0.131 0.000 0.795 291 A HN 0.013 8.042 8.150 -0.201 0.000 0.458 292 T N -0.887 113.498 114.554 -0.281 0.000 2.894 292 T HA -0.277 3.990 4.350 -0.137 0.000 0.258 292 T C 1.893 176.484 174.700 -0.182 0.000 1.043 292 T CA 3.850 65.803 62.100 -0.246 0.000 1.141 292 T CB 0.494 69.185 68.868 -0.295 0.000 0.873 292 T HN -0.536 7.288 8.240 -0.386 0.184 0.449 293 H N 2.231 121.246 119.070 -0.090 0.000 2.457 293 H HA -0.135 4.454 4.556 0.054 0.000 0.294 293 H C 1.355 176.532 175.328 -0.253 0.000 1.064 293 H CA 2.092 58.050 56.048 -0.150 0.000 1.330 293 H CB -0.556 29.007 29.762 -0.332 0.000 1.395 293 H HN -0.273 7.483 8.280 -0.874 0.000 0.541 294 M N 0.199 119.680 119.600 -0.198 0.000 2.260 294 M HA -0.361 4.036 4.480 -0.139 0.000 0.261 294 M C 0.825 177.128 176.300 0.006 0.000 1.066 294 M CA 2.350 57.579 55.300 -0.117 0.000 1.082 294 M CB -0.615 31.904 32.600 -0.136 0.000 1.388 294 M HN 0.227 8.355 8.290 -0.242 0.017 0.419 295 R N -1.002 119.502 120.500 0.006 0.000 2.096 295 R HA -0.231 4.103 4.340 -0.010 0.000 0.240 295 R C -1.583 174.704 176.300 -0.022 0.000 1.139 295 R CA 4.450 60.550 56.100 0.001 0.000 0.952 295 R CB -1.526 28.776 30.300 0.004 0.000 0.854 295 R HN -0.431 7.674 8.270 -0.011 0.158 0.436 296 P HA 0.177 4.396 4.420 -0.334 0.000 0.284 296 P C -1.455 175.796 177.300 -0.082 0.000 1.258 296 P CA -0.610 62.287 63.100 -0.339 0.000 0.824 296 P CB 0.253 31.513 31.700 -0.733 0.000 1.038 297 Y N -7.309 113.148 120.300 0.261 0.000 4.409 297 Y HA -0.503 4.163 4.550 0.193 0.000 0.228 297 Y C 0.116 176.242 175.900 0.377 0.000 1.108 297 Y CA 0.454 58.742 58.100 0.313 0.000 1.955 297 Y CB -2.226 36.421 38.460 0.312 0.000 1.615 297 Y HN 0.336 8.427 8.280 -0.315 0.000 0.665 298 R N 0.350 121.029 120.500 0.298 0.000 2.678 298 R HA -0.286 4.141 4.340 0.144 0.000 0.264 298 R C -0.596 175.804 176.300 0.166 0.000 0.995 298 R CA 0.650 56.853 56.100 0.171 0.000 1.098 298 R CB 0.127 30.474 30.300 0.078 0.000 0.949 298 R HN -0.721 7.597 8.270 0.204 0.074 0.422 299 K N 2.058 122.528 120.400 0.116 0.000 2.314 299 K HA -0.011 4.392 4.320 0.138 0.000 0.198 299 K C 0.305 176.949 176.600 0.072 0.000 1.045 299 K CA 1.090 57.440 56.287 0.106 0.000 0.988 299 K CB 0.798 33.348 32.500 0.083 0.000 0.783 299 K HN 0.350 8.648 8.250 0.079 0.000 0.484 300 K N -4.718 115.714 120.400 0.054 0.000 2.645 300 K HA 0.130 4.475 4.320 0.042 0.000 0.203 300 K C -0.748 175.871 176.600 0.031 0.000 1.653 300 K CA 0.104 56.414 56.287 0.038 0.000 1.138 300 K CB 2.555 35.071 32.500 0.026 0.000 1.515 300 K HN -0.493 7.787 8.250 0.051 0.000 0.592 301 S N 0.000 115.717 115.700 0.028 0.000 2.498 301 S HA 0.000 4.483 4.470 0.022 0.000 0.327 301 S CA 0.000 58.212 58.200 0.020 0.000 1.107 301 S CB 0.000 63.206 63.200 0.010 0.000 0.593 301 S HN 0.000 8.329 8.310 0.032 0.000 0.517