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 2gqm_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 4.008 4.470 -0.771 0.000 0.327 129 S C 0.000 174.328 174.600 -0.453 0.000 1.055 129 S CA 0.000 57.910 58.200 -0.483 0.000 1.107 129 S CB 0.000 63.067 63.200 -0.222 0.000 0.593 130 F N 3.837 123.789 119.950 0.003 0.000 2.859 130 F HA 0.156 4.684 4.527 0.003 0.000 0.315 130 F C -0.012 175.789 175.800 0.001 0.000 1.207 130 F CA -1.089 56.912 58.000 0.002 0.000 1.370 130 F CB -1.876 37.124 39.000 0.000 0.000 1.314 130 F HN 0.519 8.514 8.300 -0.509 0.000 0.555 131 T N 2.230 116.827 114.554 0.072 0.000 2.889 131 T HA -0.035 4.349 4.350 0.057 0.000 0.340 131 T C 1.010 175.742 174.700 0.053 0.000 1.145 131 T CA 0.021 62.150 62.100 0.049 0.000 0.986 131 T CB 0.517 69.392 68.868 0.011 0.000 1.461 131 T HN -0.278 7.863 8.240 -0.000 0.098 0.541 132 G N -0.111 108.710 108.800 0.035 0.000 2.804 132 G HA2 -0.352 3.623 3.960 0.025 0.000 0.230 132 G HA3 -0.352 3.625 3.960 0.028 0.000 0.230 132 G C -1.129 173.787 174.900 0.027 0.000 1.386 132 G CA 0.549 45.667 45.100 0.029 0.000 0.875 132 G HN 0.235 8.541 8.290 0.028 0.000 0.557 133 K N -4.111 116.298 120.400 0.016 0.000 3.114 133 K HA -0.203 4.120 4.320 0.006 0.000 0.348 133 K C -1.965 174.638 176.600 0.006 0.000 0.663 133 K CA 0.803 57.097 56.287 0.010 0.000 1.509 133 K CB -1.831 30.678 32.500 0.015 0.000 1.062 133 K HN 0.429 8.686 8.250 0.011 0.000 0.524 134 P HA 0.076 4.497 4.420 0.002 0.000 0.282 134 P C -0.946 176.356 177.300 0.004 0.000 1.287 134 P CA -0.818 62.284 63.100 0.003 0.000 0.792 134 P CB 0.362 32.064 31.700 0.002 0.000 1.163 135 L N 0.364 121.588 121.223 0.002 0.000 2.601 135 L HA -0.020 4.324 4.340 0.007 0.000 0.277 135 L C -0.489 176.385 176.870 0.007 0.000 1.219 135 L CA 0.607 55.450 54.840 0.004 0.000 0.915 135 L CB -0.011 42.047 42.059 -0.001 0.000 1.160 135 L HN -0.078 8.151 8.230 -0.000 0.000 0.494 136 L N 4.327 125.562 121.223 0.019 0.000 2.343 136 L HA 0.451 4.802 4.340 0.018 0.000 0.264 136 L C -0.671 176.227 176.870 0.047 0.000 1.050 136 L CA -0.975 53.886 54.840 0.036 0.000 0.956 136 L CB 1.893 43.988 42.059 0.061 0.000 1.576 136 L HN -0.082 8.162 8.230 0.022 0.000 0.521 137 G N -2.315 106.531 108.800 0.077 0.000 2.862 137 G HA2 -0.159 3.894 3.960 0.156 0.000 0.686 137 G HA3 -0.159 3.886 3.960 0.142 0.000 0.686 137 G C -0.283 174.512 174.900 -0.176 0.000 1.134 137 G CA -0.384 44.755 45.100 0.065 0.000 0.791 137 G HN -0.144 8.219 8.290 0.123 0.000 0.592 138 G N 0.431 108.818 108.800 -0.689 0.000 2.367 138 G HA2 0.088 3.739 3.960 -0.515 0.000 0.280 138 G HA3 0.088 3.159 3.960 -1.605 -0.074 0.280 138 G C -1.432 173.360 174.900 -0.180 0.000 1.175 138 G CA -2.119 42.501 45.100 -0.800 0.000 1.001 138 G HN 0.242 7.851 8.290 -1.135 0.000 0.437 139 P HA 0.274 4.913 4.420 -0.013 -0.226 0.275 139 P C -1.268 176.112 177.300 0.133 0.000 1.228 139 P CA -0.783 62.318 63.100 0.001 0.000 0.786 139 P CB 0.944 32.615 31.700 -0.049 0.000 0.927 140 F N -1.477 118.495 119.950 0.036 0.000 2.613 140 F HA 0.300 4.848 4.527 0.035 0.000 0.310 140 F C -2.299 173.511 175.800 0.017 0.000 1.085 140 F CA -0.923 57.102 58.000 0.042 0.000 0.945 140 F CB 2.518 41.567 39.000 0.083 0.000 1.298 140 F HN -0.423 7.719 8.300 -0.264 0.000 0.455 141 S N 0.318 116.148 115.700 0.217 0.000 2.749 141 S HA 0.211 4.643 4.470 -0.063 0.000 0.246 141 S C -1.203 173.502 174.600 0.174 0.000 1.023 141 S CA -0.408 57.842 58.200 0.082 0.000 1.012 141 S CB 1.178 64.401 63.200 0.039 0.000 0.942 141 S HN 0.335 8.898 8.310 0.289 -0.080 0.531 142 L N 1.506 122.956 121.223 0.379 0.000 2.461 142 L HA 0.078 4.718 4.340 0.154 -0.207 0.272 142 L C 0.818 177.821 176.870 0.223 0.000 1.197 142 L CA 0.784 55.777 54.840 0.255 0.000 0.836 142 L CB 0.619 42.786 42.059 0.180 0.000 1.105 142 L HN -0.467 8.204 8.230 0.735 0.000 0.477 143 T N 4.172 118.807 114.554 0.135 0.000 2.904 143 T HA 0.076 4.571 4.350 0.111 -0.078 0.290 143 T C -0.702 174.081 174.700 0.140 0.000 1.018 143 T CA 0.889 63.058 62.100 0.115 0.000 1.075 143 T CB 1.300 70.215 68.868 0.077 0.000 0.986 143 T HN -0.071 8.234 8.240 0.108 0.000 0.523 144 T N 5.242 119.888 114.554 0.154 0.000 2.927 144 T HA 0.348 4.980 4.350 0.247 -0.134 0.281 144 T C 2.353 177.190 174.700 0.229 0.000 0.998 144 T CA -1.798 60.447 62.100 0.241 0.000 1.019 144 T CB 1.678 70.728 68.868 0.304 0.000 1.061 144 T HN -0.156 8.268 8.240 0.121 -0.111 0.518 145 H N 5.230 124.347 119.070 0.077 0.000 2.466 145 H HA -0.375 4.218 4.556 0.062 0.000 0.297 145 H C 1.247 176.609 175.328 0.055 0.000 1.113 145 H CA 3.043 59.130 56.048 0.066 0.000 1.273 145 H CB -0.815 28.989 29.762 0.070 0.000 1.371 145 H HN 0.829 9.474 8.280 0.608 0.000 0.528 146 T N -1.221 113.121 114.554 -0.353 0.000 2.995 146 T HA -0.210 3.982 4.350 -0.264 0.000 0.269 146 T C 1.156 175.807 174.700 -0.081 0.000 1.091 146 T CA 2.032 63.976 62.100 -0.260 0.000 1.128 146 T CB -0.053 68.653 68.868 -0.270 0.000 0.891 146 T HN -0.273 7.677 8.240 -0.427 0.033 0.492 147 G N 1.137 109.924 108.800 -0.021 0.000 2.141 147 G HA2 -0.342 3.633 3.960 0.025 0.000 0.231 147 G HA3 -0.342 3.618 3.960 0.000 0.000 0.231 147 G C -0.891 174.017 174.900 0.012 0.000 0.984 147 G CA 0.188 45.292 45.100 0.007 0.000 0.660 147 G HN 0.201 8.329 8.290 0.001 0.162 0.525 148 E N -0.857 119.352 120.200 0.015 0.000 3.262 148 E HA 0.055 4.415 4.350 0.016 0.000 0.257 148 E C -1.348 175.272 176.600 0.033 0.000 1.195 148 E CA -1.451 54.962 56.400 0.021 0.000 1.160 148 E CB 1.148 30.859 29.700 0.019 0.000 1.416 148 E HN -0.578 7.790 8.360 0.013 0.000 0.630 149 R N -0.152 120.362 120.500 0.023 0.000 2.575 149 R HA 0.174 4.547 4.340 0.055 0.000 0.292 149 R C -1.348 174.941 176.300 -0.019 0.000 1.246 149 R CA -1.406 54.708 56.100 0.023 0.000 0.973 149 R CB 0.601 30.910 30.300 0.016 0.000 1.187 149 R HN 0.237 8.516 8.270 0.014 0.000 0.478 150 K N 5.598 125.985 120.400 -0.022 0.000 2.267 150 K HA 0.205 4.421 4.320 -0.172 0.000 0.236 150 K C -1.550 174.890 176.600 -0.268 0.000 1.030 150 K CA -1.387 54.813 56.287 -0.143 0.000 0.930 150 K CB 1.632 33.995 32.500 -0.229 0.000 1.182 150 K HN 0.001 8.399 8.250 0.044 -0.121 0.474 151 T N -5.780 108.482 114.554 -0.487 0.000 2.716 151 T HA 0.382 3.449 4.350 -2.138 0.000 0.286 151 T C 0.421 174.741 174.700 -0.633 0.000 1.052 151 T CA -2.770 58.729 62.100 -1.002 0.000 1.024 151 T CB 3.587 72.087 68.868 -0.614 0.000 1.349 151 T HN 0.399 8.777 8.240 -0.410 -0.384 0.525 152 D N -2.260 117.848 120.400 -0.486 0.000 2.224 152 D HA -0.241 4.557 4.640 0.264 0.000 0.205 152 D C 0.344 176.669 176.300 0.042 0.000 0.965 152 D CA 3.064 57.119 54.000 0.092 0.000 0.852 152 D CB -0.348 40.648 40.800 0.327 0.000 0.947 152 D HN 0.490 8.399 8.370 -0.767 0.000 0.494 153 K N -2.066 118.300 120.400 -0.057 0.000 2.356 153 K HA -0.028 4.318 4.320 0.043 0.000 0.195 153 K C 1.653 178.260 176.600 0.010 0.000 1.037 153 K CA 1.192 57.475 56.287 -0.007 0.000 1.014 153 K CB 0.577 33.057 32.500 -0.034 0.000 0.815 153 K HN -0.772 7.348 8.250 -0.167 0.030 0.507 154 D N 0.370 120.754 120.400 -0.027 0.000 2.224 154 D HA -0.212 4.463 4.640 0.057 0.000 0.205 154 D C 0.512 176.964 176.300 0.252 0.000 0.965 154 D CA 2.393 56.422 54.000 0.049 0.000 0.852 154 D CB -0.171 40.615 40.800 -0.023 0.000 0.947 154 D HN -0.526 7.775 8.370 -0.115 0.000 0.494 155 Y N -0.763 119.562 120.300 0.040 0.000 2.882 155 Y HA 0.149 4.812 4.550 0.051 -0.082 0.361 155 Y C -0.350 175.580 175.900 0.050 0.000 1.058 155 Y CA -2.460 55.675 58.100 0.058 0.000 1.575 155 Y CB -1.498 37.017 38.460 0.091 0.000 1.383 155 Y HN -0.324 8.003 8.280 0.120 0.025 0.515 156 L N -4.786 116.539 121.223 0.170 0.000 2.474 156 L HA -0.130 4.264 4.340 0.090 0.000 0.259 156 L C 1.171 178.069 176.870 0.047 0.000 1.232 156 L CA -0.065 54.829 54.840 0.090 0.000 0.821 156 L CB -0.072 42.023 42.059 0.061 0.000 1.108 156 L HN -0.931 7.309 8.230 0.164 0.089 0.495 157 G N -4.209 104.586 108.800 -0.007 0.000 2.245 157 G HA2 -0.447 3.601 3.960 -0.060 0.000 0.264 157 G HA3 -0.447 3.505 3.960 -0.012 0.000 0.264 157 G C -1.258 173.589 174.900 -0.089 0.000 0.985 157 G CA 0.493 45.567 45.100 -0.043 0.000 0.625 157 G HN 0.171 8.373 8.290 -0.014 0.081 0.536 158 Q N -1.588 118.174 119.800 -0.064 0.000 2.351 158 Q HA 0.097 4.401 4.340 -0.060 0.000 0.273 158 Q C -0.553 175.429 176.000 -0.031 0.000 1.077 158 Q CA -2.371 53.409 55.803 -0.037 0.000 0.843 158 Q CB 2.295 31.050 28.738 0.028 0.000 1.367 158 Q HN -0.915 7.242 8.270 -0.015 0.104 0.449 159 W N 1.065 122.387 121.300 0.037 0.000 2.659 159 W HA -0.008 4.792 4.660 0.028 -0.123 0.342 159 W C -0.405 176.163 176.519 0.082 0.000 1.287 159 W CA 0.104 57.478 57.345 0.047 0.000 1.460 159 W CB -0.852 28.638 29.460 0.050 0.000 1.503 159 W HN -0.111 8.268 8.180 0.332 0.000 0.483 160 L N 3.679 125.063 121.223 0.269 0.000 2.331 160 L HA 0.508 5.200 4.340 0.239 -0.209 0.278 160 L C -1.164 175.863 176.870 0.261 0.000 1.106 160 L CA -0.795 54.191 54.840 0.243 0.000 0.824 160 L CB 1.020 43.207 42.059 0.213 0.000 1.142 160 L HN 0.152 8.497 8.230 0.192 0.000 0.443 161 L N 4.789 126.149 121.223 0.229 0.000 2.372 161 L HA 0.725 5.390 4.340 0.270 -0.163 0.273 161 L C -1.979 174.990 176.870 0.165 0.000 0.989 161 L CA -1.548 53.434 54.840 0.237 0.000 0.841 161 L CB 2.821 45.034 42.059 0.256 0.000 1.225 161 L HN -0.113 8.241 8.230 0.206 0.000 0.414 162 I N 1.379 122.024 120.570 0.125 0.000 2.362 162 I HA 0.860 5.198 4.170 -0.050 -0.198 0.289 162 I C -2.754 173.375 176.117 0.020 0.000 0.994 162 I CA -2.378 58.904 61.300 -0.030 0.000 1.158 162 I CB 2.097 39.971 38.000 -0.210 0.000 1.315 162 I HN 0.768 9.080 8.210 0.170 0.000 0.451 163 Y N 8.071 128.225 120.300 -0.242 0.000 2.409 163 Y HA 0.372 4.935 4.550 0.022 0.000 0.339 163 Y C -2.661 172.903 175.900 -0.561 0.000 1.033 163 Y CA -2.219 55.768 58.100 -0.188 0.000 1.094 163 Y CB 4.268 42.700 38.460 -0.047 0.000 1.210 163 Y HN 0.605 8.842 8.280 -0.071 0.000 0.456 164 F N 5.524 124.971 119.950 -0.838 0.000 2.325 164 F HA 0.613 4.898 4.527 -0.705 -0.181 0.369 164 F C -0.505 174.541 175.800 -1.257 0.000 1.095 164 F CA -1.211 56.306 58.000 -0.805 0.000 1.082 164 F CB 0.763 39.542 39.000 -0.368 0.000 1.289 164 F HN 0.025 8.006 8.300 -0.532 0.000 0.462 165 G N 2.238 110.348 108.800 -1.150 0.000 3.013 165 G HA2 0.652 3.905 3.960 -1.178 0.000 0.278 165 G HA3 0.652 4.330 3.960 -0.470 0.000 0.278 165 G C -3.255 171.268 174.900 -0.628 0.000 1.353 165 G CA -1.767 42.761 45.100 -0.952 0.000 1.043 165 G HN 0.845 8.477 8.290 -1.098 0.000 0.523 166 F N -1.900 117.782 119.950 -0.446 0.000 2.722 166 F HA 0.430 5.001 4.527 -0.138 -0.128 0.336 166 F C -2.220 173.586 175.800 0.010 0.000 1.216 166 F CA -1.914 55.986 58.000 -0.166 0.000 1.065 166 F CB 3.190 42.110 39.000 -0.133 0.000 1.325 166 F HN -0.136 8.130 8.300 -0.057 0.000 0.524 167 T N 12.183 126.700 114.554 -0.062 0.000 4.219 167 T HA 0.082 4.100 4.350 -0.553 0.000 0.263 167 T C -1.044 173.396 174.700 -0.434 0.000 1.217 167 T CA 1.309 63.175 62.100 -0.390 0.000 1.145 167 T CB -1.346 67.269 68.868 -0.422 0.000 1.298 167 T HN 0.597 9.535 8.240 0.196 -0.581 0.999 168 H N 2.435 121.133 119.070 -0.620 0.000 1.796 168 H HA -0.082 4.216 4.556 -0.430 0.000 0.115 168 H C -0.904 174.157 175.328 -0.445 0.000 1.085 168 H CA 1.595 57.228 56.048 -0.692 0.000 0.417 168 H CB 1.284 30.173 29.762 -1.455 0.000 0.315 168 H HN 0.324 8.315 8.280 -0.407 0.045 0.208 169 C N 0.009 119.141 119.300 -0.281 0.000 0.168 169 C HA -0.287 4.395 4.460 0.369 0.000 0.017 169 C C -1.423 173.664 174.990 0.161 0.000 0.171 169 C CA 1.500 60.582 59.018 0.105 0.000 0.499 169 C CB -2.437 25.377 27.740 0.122 0.000 3.212 169 C HN 0.237 8.105 8.230 -0.415 0.113 1.118 170 P HA -0.064 4.390 4.420 0.057 0.000 0.209 170 P C -1.439 175.864 177.300 0.005 0.000 1.203 170 P CA 1.755 64.895 63.100 0.067 0.000 0.916 170 P CB 0.436 32.184 31.700 0.080 0.000 0.763 171 D N -2.775 117.652 120.400 0.044 0.000 3.091 171 D HA 0.095 4.747 4.640 0.019 0.000 0.306 171 D C 0.080 176.427 176.300 0.078 0.000 1.660 171 D CA 0.146 54.169 54.000 0.039 0.000 0.795 171 D CB 0.996 41.807 40.800 0.019 0.000 1.331 171 D HN 0.025 8.440 8.370 0.074 0.000 0.490 172 V N -6.590 113.398 119.914 0.123 0.000 3.612 172 V HA 0.513 4.690 4.120 0.094 0.000 0.268 172 V C 0.995 177.202 176.094 0.188 0.000 1.365 172 V CA 0.431 62.813 62.300 0.136 0.000 1.044 172 V CB 1.329 33.228 31.823 0.127 0.000 0.820 172 V HN -0.332 7.948 8.190 0.150 0.000 0.444 173 C N 2.610 122.090 119.300 0.300 0.000 2.385 173 C HA -0.044 4.625 4.460 0.348 0.000 0.275 173 C C 0.228 175.328 174.990 0.184 0.000 1.207 173 C CA 5.131 64.350 59.018 0.335 0.000 1.760 173 C CB -3.147 24.844 27.740 0.419 0.000 2.051 173 C HN 0.057 8.481 8.230 0.322 0.000 0.467 174 P HA -0.153 4.397 4.420 0.216 0.000 0.217 174 P C 1.595 178.928 177.300 0.055 0.000 1.151 174 P CA 2.570 65.800 63.100 0.216 0.000 0.828 174 P CB -0.472 31.410 31.700 0.304 0.000 0.788 175 E N -0.555 119.672 120.200 0.045 0.000 2.058 175 E HA -0.359 4.007 4.350 0.026 0.000 0.194 175 E C 2.108 178.656 176.600 -0.087 0.000 0.997 175 E CA 3.381 59.783 56.400 0.003 0.000 0.801 175 E CB -0.335 29.380 29.700 0.024 0.000 0.746 175 E HN -0.278 8.130 8.360 0.079 0.000 0.450 176 E N -0.856 119.262 120.200 -0.136 0.000 2.285 176 E HA -0.159 4.079 4.350 -0.188 0.000 0.194 176 E C 2.427 178.786 176.600 -0.402 0.000 0.997 176 E CA 1.954 58.205 56.400 -0.248 0.000 0.845 176 E CB -0.476 29.050 29.700 -0.290 0.000 0.782 176 E HN 0.160 8.366 8.360 -0.073 0.110 0.491 177 L N -0.636 120.261 121.223 -0.544 0.000 2.093 177 L HA -0.205 3.713 4.340 -0.704 0.000 0.208 177 L C 1.737 178.159 176.870 -0.746 0.000 1.085 177 L CA 3.060 57.344 54.840 -0.928 0.000 0.755 177 L CB -0.954 39.994 42.059 -1.851 0.000 0.904 177 L HN -0.008 7.866 8.230 -0.438 0.094 0.435 178 E N 0.408 120.374 120.200 -0.390 0.000 2.038 178 E HA -0.403 3.987 4.350 0.068 0.000 0.195 178 E C 2.028 178.557 176.600 -0.118 0.000 1.000 178 E CA 3.155 59.519 56.400 -0.061 0.000 0.803 178 E CB -1.058 28.679 29.700 0.063 0.000 0.750 178 E HN -0.157 8.003 8.360 -0.333 0.000 0.448 179 K N -0.714 119.594 120.400 -0.152 0.000 2.097 179 K HA -0.328 3.919 4.320 -0.122 0.000 0.206 179 K C 2.576 179.070 176.600 -0.176 0.000 1.049 179 K CA 2.981 59.177 56.287 -0.151 0.000 0.933 179 K CB -0.244 32.166 32.500 -0.151 0.000 0.717 179 K HN -0.477 7.680 8.250 -0.156 0.000 0.442 180 M N 1.216 120.691 119.600 -0.208 0.000 2.080 180 M HA -0.438 3.950 4.480 -0.154 0.000 0.260 180 M C 1.723 177.940 176.300 -0.138 0.000 1.068 180 M CA 4.166 59.358 55.300 -0.180 0.000 1.109 180 M CB 0.015 32.483 32.600 -0.221 0.000 1.342 180 M HN 0.161 8.186 8.290 -0.253 0.114 0.405 181 I N -0.976 119.512 120.570 -0.138 0.000 2.226 181 I HA -0.509 3.627 4.170 -0.056 0.000 0.245 181 I C 2.171 178.256 176.117 -0.054 0.000 1.100 181 I CA 3.294 64.554 61.300 -0.066 0.000 1.374 181 I CB -0.570 37.434 38.000 0.007 0.000 1.057 181 I HN 0.200 8.118 8.210 -0.196 0.175 0.413 182 Q N -1.216 118.544 119.800 -0.067 0.000 2.020 182 Q HA -0.251 4.058 4.340 -0.051 0.000 0.198 182 Q C 2.785 178.733 176.000 -0.087 0.000 0.974 182 Q CA 2.731 58.493 55.803 -0.068 0.000 0.829 182 Q CB -0.267 28.429 28.738 -0.070 0.000 0.894 182 Q HN 0.166 8.389 8.270 -0.077 0.000 0.433 183 V N 0.781 120.625 119.914 -0.117 0.000 2.970 183 V HA -0.248 3.791 4.120 -0.134 0.000 0.260 183 V C 2.107 178.135 176.094 -0.111 0.000 1.100 183 V CA 2.424 64.640 62.300 -0.140 0.000 1.122 183 V CB -0.098 31.599 31.823 -0.209 0.000 0.721 183 V HN 0.130 8.242 8.190 -0.130 0.000 0.483 184 V N 0.728 120.595 119.914 -0.078 0.000 2.307 184 V HA -0.358 3.740 4.120 -0.037 0.000 0.245 184 V C 0.894 176.964 176.094 -0.040 0.000 1.045 184 V CA 3.755 66.028 62.300 -0.044 0.000 1.024 184 V CB -0.189 31.620 31.823 -0.023 0.000 0.651 184 V HN 0.310 8.425 8.190 -0.082 0.027 0.449 185 D N -1.197 119.177 120.400 -0.043 0.000 2.301 185 D HA -0.017 4.609 4.640 -0.024 0.000 0.206 185 D C 2.380 178.655 176.300 -0.042 0.000 0.979 185 D CA 2.691 56.671 54.000 -0.033 0.000 0.874 185 D CB 0.024 40.809 40.800 -0.025 0.000 0.968 185 D HN -0.708 7.634 8.370 -0.048 0.000 0.510 186 E N -0.237 119.928 120.200 -0.058 0.000 2.204 186 E HA -0.284 4.033 4.350 -0.054 0.000 0.194 186 E C 1.731 178.285 176.600 -0.076 0.000 0.989 186 E CA 2.774 59.134 56.400 -0.066 0.000 0.824 186 E CB -0.078 29.573 29.700 -0.081 0.000 0.756 186 E HN 0.248 8.570 8.360 -0.064 0.000 0.477 187 I N -2.095 118.421 120.570 -0.090 0.000 2.277 187 I HA -0.220 3.875 4.170 -0.125 0.000 0.243 187 I C 2.010 178.086 176.117 -0.069 0.000 1.094 187 I CA 1.711 62.944 61.300 -0.112 0.000 1.393 187 I CB 0.083 37.984 38.000 -0.165 0.000 1.078 187 I HN -0.766 7.359 8.210 -0.086 0.033 0.417 188 D N 0.708 121.086 120.400 -0.037 0.000 2.178 188 D HA -0.248 4.397 4.640 0.009 0.000 0.201 188 D C 2.392 178.687 176.300 -0.009 0.000 0.980 188 D CA 3.640 57.636 54.000 -0.007 0.000 0.842 188 D CB -0.677 40.125 40.800 0.003 0.000 0.948 188 D HN -0.472 7.875 8.370 -0.038 0.000 0.472 189 S N 0.078 115.765 115.700 -0.021 0.000 2.442 189 S HA -0.278 4.185 4.470 -0.012 0.000 0.236 189 S C 1.732 176.320 174.600 -0.019 0.000 1.007 189 S CA 2.380 60.568 58.200 -0.020 0.000 0.965 189 S CB -0.319 62.864 63.200 -0.028 0.000 0.773 189 S HN -0.611 7.663 8.310 -0.030 0.018 0.504 190 I N -0.318 120.235 120.570 -0.027 0.000 2.454 190 I HA -0.360 3.798 4.170 -0.021 0.000 0.254 190 I C 0.787 176.905 176.117 0.001 0.000 1.156 190 I CA 2.640 63.927 61.300 -0.021 0.000 1.433 190 I CB -0.180 37.796 38.000 -0.041 0.000 1.082 190 I HN -0.215 7.801 8.210 -0.039 0.171 0.432 191 T N -3.656 110.904 114.554 0.011 0.000 11.666 191 T HA -0.443 3.998 4.350 0.024 -0.077 0.399 191 T C 0.506 175.231 174.700 0.042 0.000 1.591 191 T CA 4.102 66.216 62.100 0.023 0.000 2.578 191 T CB -2.348 66.530 68.868 0.016 0.000 2.705 191 T HN 0.308 8.387 8.240 0.004 0.163 0.852 192 T N 3.139 117.722 114.554 0.048 0.000 2.995 192 T HA -0.189 4.201 4.350 0.066 0.000 0.269 192 T C -0.213 174.556 174.700 0.115 0.000 1.091 192 T CA 3.142 65.285 62.100 0.072 0.000 1.128 192 T CB 0.073 68.983 68.868 0.069 0.000 0.891 192 T HN -0.205 7.957 8.240 0.035 0.099 0.492 193 L N -0.650 120.648 121.223 0.125 0.000 2.453 193 L HA 0.174 4.701 4.340 0.313 0.000 0.261 193 L C -0.648 176.338 176.870 0.193 0.000 1.179 193 L CA -1.324 53.647 54.840 0.218 0.000 0.813 193 L CB -0.893 41.261 42.059 0.158 0.000 1.110 193 L HN -0.448 7.790 8.230 0.079 0.040 0.466 194 P HA -0.107 4.379 4.420 0.111 0.000 0.212 194 P C -1.293 176.087 177.300 0.132 0.000 1.180 194 P CA 1.746 64.938 63.100 0.154 0.000 0.902 194 P CB 0.238 32.015 31.700 0.129 0.000 0.778 195 D N -6.546 113.964 120.400 0.184 0.000 2.728 195 D HA -0.035 4.895 4.640 0.101 -0.229 0.249 195 D C -2.839 173.593 176.300 0.220 0.000 1.225 195 D CA -0.540 53.544 54.000 0.140 0.000 0.748 195 D CB 1.598 42.442 40.800 0.073 0.000 1.326 195 D HN -0.567 7.967 8.370 0.274 0.000 0.426 196 L N -0.048 121.258 121.223 0.140 0.000 2.282 196 L HA 0.438 5.104 4.340 0.271 -0.164 0.288 196 L C -1.387 175.552 176.870 0.114 0.000 1.033 196 L CA -1.020 53.914 54.840 0.156 0.000 0.807 196 L CB 2.491 44.591 42.059 0.068 0.000 1.209 196 L HN 0.599 9.250 8.230 0.081 -0.372 0.423 197 T N 9.454 124.093 114.554 0.141 0.000 2.788 197 T HA 0.483 4.883 4.350 0.084 0.000 0.296 197 T C -2.431 172.360 174.700 0.152 0.000 1.009 197 T CA -2.261 59.909 62.100 0.118 0.000 0.949 197 T CB 1.263 70.182 68.868 0.085 0.000 0.946 197 T HN 0.549 8.906 8.240 0.196 0.000 0.453 198 P HA 0.388 5.038 4.420 0.131 -0.150 0.292 198 P C -2.394 174.985 177.300 0.133 0.000 1.287 198 P CA -0.913 62.257 63.100 0.116 0.000 0.800 198 P CB 1.131 32.870 31.700 0.065 0.000 0.945 199 L N 4.213 125.510 121.223 0.124 0.000 2.343 199 L HA 0.411 4.958 4.340 0.122 -0.134 0.278 199 L C -2.352 174.551 176.870 0.056 0.000 0.996 199 L CA -0.929 53.965 54.840 0.090 0.000 0.831 199 L CB 3.498 45.592 42.059 0.059 0.000 1.232 199 L HN 0.785 9.085 8.230 0.118 0.000 0.413 200 F N 8.784 128.692 119.950 -0.071 0.000 2.390 200 F HA 0.315 4.846 4.527 0.007 0.000 0.361 200 F C -2.529 173.156 175.800 -0.193 0.000 1.124 200 F CA -1.502 56.460 58.000 -0.062 0.000 1.149 200 F CB 1.978 40.980 39.000 0.004 0.000 1.160 200 F HN 0.745 9.165 8.300 0.199 0.000 0.501 201 I N 8.331 128.435 120.570 -0.776 0.000 2.315 201 I HA 0.197 4.034 4.170 -0.556 0.000 0.291 201 I C -1.558 173.957 176.117 -1.003 0.000 1.006 201 I CA -2.242 58.569 61.300 -0.814 0.000 1.265 201 I CB 0.042 37.438 38.000 -1.006 0.000 1.387 201 I HN 0.785 8.488 8.210 -0.844 0.000 0.475 202 S N 5.562 120.875 115.700 -0.645 0.000 2.616 202 S HA 0.361 4.654 4.470 -0.592 -0.178 0.277 202 S C 0.509 174.949 174.600 -0.268 0.000 1.234 202 S CA -0.901 57.040 58.200 -0.431 0.000 1.028 202 S CB 1.267 64.417 63.200 -0.084 0.000 0.988 202 S HN 0.300 8.382 8.310 -0.379 0.000 0.522 203 I N -3.724 116.709 120.570 -0.229 0.000 4.154 203 I HA 0.333 4.416 4.170 -0.145 0.000 0.334 203 I C -1.280 174.687 176.117 -0.250 0.000 1.371 203 I CA -1.270 59.919 61.300 -0.184 0.000 1.110 203 I CB 1.156 39.086 38.000 -0.117 0.000 1.085 203 I HN -0.356 7.699 8.210 -0.258 0.000 0.398 204 D N 2.891 123.129 120.400 -0.269 0.000 2.551 204 D HA 0.508 4.917 4.640 -0.385 0.000 0.294 204 D C -2.252 173.921 176.300 -0.212 0.000 1.201 204 D CA -3.439 50.341 54.000 -0.367 0.000 0.941 204 D CB 1.341 41.681 40.800 -0.765 0.000 0.995 204 D HN -0.767 7.485 8.370 -0.196 0.000 0.502 205 P HA 0.157 4.547 4.420 -0.051 0.000 0.272 205 P C 0.638 177.880 177.300 -0.097 0.000 1.240 205 P CA 0.506 63.550 63.100 -0.094 0.000 0.791 205 P CB 1.115 32.766 31.700 -0.082 0.000 0.978 206 E N -3.325 116.845 120.200 -0.050 0.000 4.625 206 E HA -0.548 3.790 4.350 -0.020 0.000 0.165 206 E C 1.648 178.234 176.600 -0.023 0.000 1.173 206 E CA 3.329 59.705 56.400 -0.040 0.000 2.452 206 E CB -2.438 27.223 29.700 -0.065 0.000 1.745 206 E HN 0.518 8.862 8.360 -0.027 0.000 0.486 207 R N 0.417 120.895 120.500 -0.037 0.000 2.070 207 R HA -0.197 4.157 4.340 0.022 0.000 0.233 207 R C 1.540 177.901 176.300 0.102 0.000 1.137 207 R CA 2.209 58.329 56.100 0.035 0.000 0.945 207 R CB 0.162 30.497 30.300 0.058 0.000 0.845 207 R HN -0.406 7.707 8.270 -0.089 0.103 0.430 208 D N 0.267 120.737 120.400 0.116 0.000 2.498 208 D HA 0.094 4.795 4.640 0.102 0.000 0.229 208 D C -0.771 175.568 176.300 0.064 0.000 1.188 208 D CA 0.189 54.255 54.000 0.110 0.000 1.028 208 D CB -1.267 39.628 40.800 0.157 0.000 1.087 208 D HN -0.105 8.310 8.370 0.076 0.000 0.510 209 T N 5.305 119.889 114.554 0.050 0.000 2.902 209 T HA -0.148 4.221 4.350 0.032 0.000 0.301 209 T C 1.100 175.834 174.700 0.057 0.000 1.012 209 T CA 1.153 63.278 62.100 0.041 0.000 1.151 209 T CB 1.046 69.933 68.868 0.032 0.000 0.946 209 T HN -0.488 7.750 8.240 0.049 0.032 0.542 210 K N 8.034 128.470 120.400 0.059 0.000 2.052 210 K HA -0.438 3.940 4.320 0.096 0.000 0.215 210 K C 2.279 178.933 176.600 0.091 0.000 1.053 210 K CA 4.124 60.460 56.287 0.081 0.000 0.934 210 K CB -0.154 32.388 32.500 0.070 0.000 0.717 210 K HN 0.606 8.884 8.250 0.047 0.000 0.450 211 E N -3.310 116.932 120.200 0.071 0.000 2.208 211 E HA -0.198 4.204 4.350 0.087 0.000 0.193 211 E C 1.581 178.220 176.600 0.065 0.000 0.988 211 E CA 2.417 58.859 56.400 0.069 0.000 0.828 211 E CB -0.623 29.108 29.700 0.050 0.000 0.763 211 E HN 0.335 8.729 8.360 0.057 0.000 0.478 212 A N -0.502 122.351 122.820 0.055 0.000 1.930 212 A HA -0.208 4.140 4.320 0.046 0.000 0.217 212 A C 2.133 179.751 177.584 0.057 0.000 1.175 212 A CA 2.816 54.882 52.037 0.047 0.000 0.627 212 A CB -0.501 18.518 19.000 0.031 0.000 0.815 212 A HN -0.440 7.637 8.150 0.053 0.105 0.443 213 I N -0.997 119.608 120.570 0.059 0.000 2.353 213 I HA -0.396 3.782 4.170 0.014 0.000 0.248 213 I C 1.272 177.404 176.117 0.025 0.000 1.119 213 I CA 1.595 62.917 61.300 0.036 0.000 1.417 213 I CB -0.497 37.558 38.000 0.091 0.000 1.078 213 I HN -0.205 8.046 8.210 0.067 0.000 0.421 214 A N -2.028 120.847 122.820 0.091 0.000 2.131 214 A HA -0.311 4.128 4.320 0.199 0.000 0.220 214 A C 1.524 179.170 177.584 0.104 0.000 1.158 214 A CA 2.905 55.035 52.037 0.156 0.000 0.665 214 A CB -0.811 18.306 19.000 0.194 0.000 0.795 214 A HN 0.042 8.257 8.150 0.108 0.000 0.460 215 N N -1.204 117.542 118.700 0.076 0.000 2.278 215 N HA -0.105 4.664 4.740 0.047 0.000 0.181 215 N C 1.135 176.684 175.510 0.066 0.000 1.023 215 N CA 2.728 55.815 53.050 0.062 0.000 0.862 215 N CB 0.634 39.155 38.487 0.057 0.000 1.003 215 N HN -0.552 7.683 8.380 0.078 0.192 0.431 216 Y N 2.591 122.848 120.300 -0.072 0.000 2.207 216 Y HA -0.273 4.423 4.550 0.002 -0.145 0.287 216 Y C 2.300 178.141 175.900 -0.097 0.000 1.156 216 Y CA 3.179 61.230 58.100 -0.082 0.000 1.182 216 Y CB 0.080 38.428 38.460 -0.187 0.000 0.979 216 Y HN -0.071 8.318 8.280 0.182 0.000 0.521 217 V N -1.552 118.268 119.914 -0.156 0.000 2.219 217 V HA -0.606 3.350 4.120 -0.274 0.000 0.248 217 V C 1.678 177.720 176.094 -0.087 0.000 1.053 217 V CA 5.338 67.520 62.300 -0.196 0.000 1.009 217 V CB -0.497 31.180 31.823 -0.243 0.000 0.636 217 V HN 0.590 8.624 8.190 -0.080 0.108 0.445 218 K N -1.807 118.578 120.400 -0.026 0.000 2.057 218 K HA -0.337 3.994 4.320 0.019 0.000 0.206 218 K C 2.060 178.641 176.600 -0.032 0.000 1.050 218 K CA 2.851 59.139 56.287 0.002 0.000 0.935 218 K CB 0.016 32.535 32.500 0.031 0.000 0.715 218 K HN -0.457 7.721 8.250 -0.007 0.068 0.439 219 E N -3.343 116.815 120.200 -0.070 0.000 2.216 219 E HA -0.208 4.073 4.350 -0.115 0.000 0.192 219 E C 2.004 178.468 176.600 -0.226 0.000 0.988 219 E CA 1.876 58.189 56.400 -0.145 0.000 0.834 219 E CB -0.418 29.178 29.700 -0.173 0.000 0.772 219 E HN -0.071 8.254 8.360 -0.059 0.000 0.479 220 F N 0.556 120.370 119.950 -0.226 0.000 2.118 220 F HA -0.060 4.351 4.527 -0.194 0.000 0.293 220 F C 0.432 176.139 175.800 -0.155 0.000 1.102 220 F CA 2.800 60.663 58.000 -0.228 0.000 1.247 220 F CB 1.583 40.369 39.000 -0.356 0.000 1.017 220 F HN -0.823 7.464 8.300 -0.023 0.000 0.475 221 S N -5.606 110.130 115.700 0.059 0.000 2.560 221 S HA 0.322 4.795 4.470 0.005 0.000 0.283 221 S C -2.198 172.408 174.600 0.010 0.000 1.141 221 S CA -2.623 55.587 58.200 0.017 0.000 0.902 221 S CB 0.863 64.073 63.200 0.017 0.000 1.104 221 S HN -0.615 7.723 8.310 0.046 0.000 0.454 222 P HA 0.037 4.485 4.420 0.046 0.000 0.239 222 P C -0.395 176.935 177.300 0.049 0.000 1.184 222 P CA 0.910 64.032 63.100 0.037 0.000 0.760 222 P CB -0.048 31.672 31.700 0.033 0.000 0.884 223 K N -2.972 117.448 120.400 0.033 0.000 2.439 223 K HA -0.138 4.212 4.320 0.050 0.000 0.197 223 K C 0.417 177.049 176.600 0.053 0.000 1.041 223 K CA 0.389 56.700 56.287 0.041 0.000 0.970 223 K CB 0.190 32.704 32.500 0.024 0.000 0.773 223 K HN -0.811 7.384 8.250 0.021 0.067 0.479 224 L N -0.082 121.159 121.223 0.030 0.000 2.456 224 L HA -0.161 4.199 4.340 0.032 0.000 0.272 224 L C -0.688 176.198 176.870 0.027 0.000 1.189 224 L CA 0.269 55.114 54.840 0.009 0.000 0.846 224 L CB 0.271 42.287 42.059 -0.072 0.000 1.111 224 L HN -0.552 7.635 8.230 0.016 0.053 0.475 225 V N 1.625 121.568 119.914 0.048 0.000 2.495 225 V HA 0.145 4.270 4.120 0.009 0.000 0.298 225 V C -1.702 174.348 176.094 -0.073 0.000 1.031 225 V CA -0.886 61.443 62.300 0.050 0.000 0.871 225 V CB 2.002 33.989 31.823 0.272 0.000 0.988 225 V HN -0.181 8.057 8.190 0.080 0.000 0.432 226 G N 5.346 113.935 108.800 -0.353 0.000 2.557 226 G HA2 0.726 4.972 3.960 0.184 0.000 0.310 226 G HA3 0.726 4.573 3.960 -0.188 0.000 0.310 226 G C -2.048 172.905 174.900 0.089 0.000 1.328 226 G CA -0.983 44.075 45.100 -0.070 0.000 0.945 226 G HN -0.430 7.260 8.290 -0.999 0.000 0.494 227 L N 5.098 126.382 121.223 0.101 0.000 2.399 227 L HA 0.912 5.482 4.340 0.116 -0.161 0.265 227 L C 0.055 176.958 176.870 0.055 0.000 1.089 227 L CA -1.367 53.504 54.840 0.051 0.000 0.802 227 L CB 1.492 43.480 42.059 -0.118 0.000 1.180 227 L HN 0.508 8.792 8.230 0.091 0.000 0.454 228 T N -0.077 114.509 114.554 0.053 0.000 2.889 228 T HA 0.301 4.655 4.350 0.008 0.000 0.315 228 T C -2.107 172.613 174.700 0.034 0.000 1.291 228 T CA -0.724 61.398 62.100 0.037 0.000 1.028 228 T CB 3.042 71.947 68.868 0.061 0.000 1.235 228 T HN 0.836 9.120 8.240 0.074 0.000 0.491 229 G N 1.198 110.006 108.800 0.013 0.000 2.523 229 G HA2 0.279 4.256 3.960 0.028 0.000 0.291 229 G HA3 0.279 4.365 3.960 0.031 -0.106 0.291 229 G C -1.947 172.949 174.900 -0.007 0.000 1.450 229 G CA -0.056 45.055 45.100 0.018 0.000 0.790 229 G HN 0.079 8.366 8.290 -0.005 0.000 0.496 230 T N -2.124 112.426 114.554 -0.006 0.000 2.726 230 T HA 0.109 4.440 4.350 -0.032 0.000 0.294 230 T C 1.940 176.615 174.700 -0.041 0.000 1.013 230 T CA -1.203 60.883 62.100 -0.024 0.000 0.996 230 T CB 1.665 70.523 68.868 -0.015 0.000 1.016 230 T HN -0.099 8.145 8.240 0.007 0.000 0.529 231 R N -0.493 119.971 120.500 -0.061 0.000 2.153 231 R HA -0.410 3.858 4.340 -0.120 0.000 0.252 231 R C 2.003 178.267 176.300 -0.060 0.000 1.158 231 R CA 3.358 59.407 56.100 -0.085 0.000 0.975 231 R CB -0.765 29.482 30.300 -0.088 0.000 0.871 231 R HN 0.618 8.853 8.270 -0.059 0.000 0.450 232 E N -1.147 119.035 120.200 -0.030 0.000 2.110 232 E HA -0.246 4.099 4.350 -0.009 0.000 0.193 232 E C 2.680 179.285 176.600 0.008 0.000 0.988 232 E CA 3.136 59.531 56.400 -0.009 0.000 0.804 232 E CB -0.885 28.814 29.700 -0.001 0.000 0.745 232 E HN -0.010 8.320 8.360 -0.027 0.013 0.458 233 E N -0.654 119.552 120.200 0.010 0.000 2.076 233 E HA -0.154 4.229 4.350 0.056 0.000 0.190 233 E C 2.529 179.148 176.600 0.032 0.000 0.979 233 E CA 2.936 59.358 56.400 0.036 0.000 0.807 233 E CB 0.297 30.023 29.700 0.043 0.000 0.761 233 E HN -0.191 8.060 8.360 -0.002 0.108 0.454 234 V N -4.229 115.678 119.914 -0.012 0.000 2.626 234 V HA -0.400 3.716 4.120 -0.006 0.000 0.252 234 V C 1.640 177.731 176.094 -0.005 0.000 1.067 234 V CA 3.394 65.676 62.300 -0.030 0.000 1.081 234 V CB -0.338 31.426 31.823 -0.099 0.000 0.686 234 V HN 0.361 8.426 8.190 -0.030 0.107 0.468 235 D N 0.215 120.609 120.400 -0.011 0.000 2.103 235 D HA -0.354 4.360 4.640 0.123 0.000 0.199 235 D C 1.492 177.846 176.300 0.091 0.000 0.978 235 D CA 3.623 57.657 54.000 0.056 0.000 0.829 235 D CB 0.310 41.125 40.800 0.026 0.000 0.981 235 D HN -0.151 8.188 8.370 -0.032 0.012 0.464 236 Q N 0.117 119.958 119.800 0.068 0.000 2.014 236 Q HA -0.346 4.029 4.340 0.058 0.000 0.207 236 Q C 2.196 178.263 176.000 0.113 0.000 0.993 236 Q CA 3.339 59.189 55.803 0.077 0.000 0.850 236 Q CB 0.142 28.927 28.738 0.078 0.000 0.916 236 Q HN -0.182 8.002 8.270 0.048 0.115 0.417 237 V N -0.100 119.907 119.914 0.155 0.000 2.667 237 V HA -0.193 4.092 4.120 0.274 0.000 0.252 237 V C 1.307 177.579 176.094 0.295 0.000 1.065 237 V CA 2.232 64.680 62.300 0.246 0.000 1.083 237 V CB -0.755 31.178 31.823 0.183 0.000 0.692 237 V HN 0.419 8.579 8.190 0.126 0.106 0.468 238 A N 0.379 123.315 122.820 0.193 0.000 1.897 238 A HA -0.252 4.036 4.320 -0.053 0.000 0.215 238 A C 2.041 179.621 177.584 -0.008 0.000 1.181 238 A CA 3.205 55.291 52.037 0.083 0.000 0.620 238 A CB -0.619 18.517 19.000 0.226 0.000 0.821 238 A HN -0.496 7.622 8.150 0.163 0.129 0.443 239 R N -1.168 119.351 120.500 0.032 0.000 2.090 239 R HA -0.235 4.063 4.340 -0.070 0.000 0.228 239 R C 2.951 179.207 176.300 -0.072 0.000 1.110 239 R CA 2.528 58.611 56.100 -0.029 0.000 0.973 239 R CB -0.376 29.924 30.300 0.000 0.000 0.869 239 R HN 0.158 8.398 8.270 0.085 0.080 0.440 240 A N -0.804 121.989 122.820 -0.045 0.000 1.908 240 A HA -0.234 3.981 4.320 -0.175 0.000 0.218 240 A C 1.189 178.537 177.584 -0.394 0.000 1.181 240 A CA 2.730 54.670 52.037 -0.162 0.000 0.627 240 A CB -0.159 18.807 19.000 -0.057 0.000 0.818 240 A HN 0.296 8.354 8.150 0.028 0.109 0.445 241 Y N -6.132 114.090 120.300 -0.130 0.000 2.485 241 Y HA -0.048 4.274 4.550 -0.380 0.000 0.260 241 Y C -1.204 174.462 175.900 -0.391 0.000 1.173 241 Y CA -0.263 57.644 58.100 -0.322 0.000 1.252 241 Y CB -0.043 38.249 38.460 -0.281 0.000 1.123 241 Y HN -0.914 7.423 8.280 0.094 0.000 0.524 242 R N -5.112 115.272 120.500 -0.194 0.000 3.531 242 R HA -0.336 3.975 4.340 -0.168 -0.072 0.280 242 R C -0.719 175.461 176.300 -0.201 0.000 1.130 242 R CA 0.766 56.752 56.100 -0.190 0.000 0.757 242 R CB -2.594 27.595 30.300 -0.185 0.000 1.218 242 R HN -0.747 7.220 8.270 -0.159 0.208 0.454 243 V N -5.579 114.172 119.914 -0.272 0.000 2.834 243 V HA 0.065 4.075 4.120 -0.182 0.000 0.301 243 V C -0.590 175.370 176.094 -0.222 0.000 1.066 243 V CA -1.630 60.498 62.300 -0.287 0.000 1.052 243 V CB 1.020 32.479 31.823 -0.607 0.000 1.021 243 V HN -0.286 7.627 8.190 -0.290 0.103 0.480 244 Y N 7.310 127.460 120.300 -0.251 0.000 2.309 244 Y HA 0.141 4.454 4.550 -0.395 0.000 0.327 244 Y C -1.756 174.070 175.900 -0.124 0.000 1.172 244 Y CA -0.232 57.717 58.100 -0.252 0.000 1.280 244 Y CB 1.491 39.852 38.460 -0.166 0.000 1.234 244 Y HN -0.262 8.035 8.280 0.028 0.000 0.512 245 Y N 1.817 121.752 120.300 -0.607 0.000 2.644 245 Y HA 0.693 4.864 4.550 -0.893 -0.156 0.338 245 Y C -1.985 173.601 175.900 -0.523 0.000 1.119 245 Y CA -3.772 53.923 58.100 -0.674 0.000 1.060 245 Y CB 3.082 41.353 38.460 -0.314 0.000 1.294 245 Y HN -0.109 7.785 8.280 -0.643 0.000 0.472 246 S N 0.102 115.772 115.700 -0.050 0.000 2.545 246 S HA 0.374 4.971 4.470 0.212 0.000 0.259 246 S C -3.245 171.381 174.600 0.044 0.000 1.092 246 S CA -1.831 56.426 58.200 0.094 0.000 1.054 246 S CB 1.181 64.485 63.200 0.174 0.000 1.146 246 S HN 0.311 8.538 8.310 -0.138 0.000 0.447 247 P HA 0.478 5.016 4.420 0.005 -0.116 0.296 247 P C -0.952 176.392 177.300 0.073 0.000 1.306 247 P CA -0.962 62.157 63.100 0.032 0.000 0.818 247 P CB 0.951 32.653 31.700 0.003 0.000 0.969 248 G N 2.486 111.343 108.800 0.094 0.000 2.384 248 G HA2 0.343 4.318 3.960 0.024 0.000 0.316 248 G HA3 0.343 4.337 3.960 0.057 0.000 0.316 248 G C -2.291 172.607 174.900 -0.004 0.000 1.160 248 G CA -2.293 42.839 45.100 0.053 0.000 0.936 248 G HN 0.450 8.698 8.290 0.115 0.111 0.455 249 P HA 0.181 3.898 4.420 -1.172 0.000 0.276 249 P C -0.914 176.157 177.300 -0.382 0.000 1.252 249 P CA -1.147 61.635 63.100 -0.531 0.000 0.802 249 P CB 1.263 32.730 31.700 -0.388 0.000 1.035 250 K N -0.686 119.423 120.400 -0.485 0.000 2.485 250 K HA -0.202 4.149 4.320 -0.136 -0.114 0.277 250 K C -0.821 175.697 176.600 -0.137 0.000 0.990 250 K CA 0.578 56.731 56.287 -0.222 0.000 0.994 250 K CB -0.052 32.341 32.500 -0.178 0.000 0.906 250 K HN 0.022 7.771 8.250 -0.835 0.000 0.488 251 D N 3.037 123.393 120.400 -0.074 0.000 3.206 251 D HA 0.018 4.623 4.640 -0.059 0.000 0.267 251 D C 0.723 177.003 176.300 -0.032 0.000 1.506 251 D CA 1.067 55.037 54.000 -0.049 0.000 1.173 251 D CB 0.018 40.798 40.800 -0.033 0.000 1.141 251 D HN 0.209 8.547 8.370 -0.053 0.000 0.350 252 E N -0.662 119.527 120.200 -0.018 0.000 2.015 252 E HA -0.180 4.163 4.350 -0.011 0.000 0.191 252 E C 0.112 176.707 176.600 -0.010 0.000 0.991 252 E CA 2.459 58.854 56.400 -0.010 0.000 0.802 252 E CB 0.332 30.032 29.700 -0.000 0.000 0.759 252 E HN 0.343 8.695 8.360 -0.013 0.000 0.447 253 D N -8.599 111.798 120.400 -0.005 0.000 2.040 253 D HA -0.134 4.499 4.640 -0.012 0.000 0.801 253 D C 0.236 176.549 176.300 0.021 0.000 0.362 253 D CA 0.687 54.688 54.000 0.001 0.000 1.312 253 D CB -1.170 39.634 40.800 0.006 0.000 1.052 253 D HN -0.264 8.106 8.370 -0.001 0.000 0.355 254 E N 1.767 121.984 120.200 0.027 0.000 2.368 254 E HA 0.177 4.557 4.350 0.051 0.000 0.283 254 E C -1.031 175.601 176.600 0.054 0.000 1.476 254 E CA 0.151 56.576 56.400 0.043 0.000 1.786 254 E CB -1.130 28.593 29.700 0.037 0.000 1.518 254 E HN 0.251 8.623 8.360 0.020 0.000 0.456 255 D N -0.814 119.624 120.400 0.063 0.000 2.706 255 D HA 0.016 4.715 4.640 0.099 0.000 0.225 255 D C -2.494 173.886 176.300 0.133 0.000 1.241 255 D CA 0.252 54.302 54.000 0.085 0.000 0.784 255 D CB 1.807 42.642 40.800 0.058 0.000 1.521 255 D HN -0.499 7.810 8.370 0.056 0.095 0.461 256 Y N 2.980 123.278 120.300 -0.005 0.000 3.190 256 Y HA 0.080 4.784 4.550 -0.024 -0.168 0.221 256 Y C -1.858 174.017 175.900 -0.040 0.000 0.825 256 Y CA -1.715 56.369 58.100 -0.027 0.000 1.133 256 Y CB 0.361 38.799 38.460 -0.036 0.000 1.233 256 Y HN 0.213 8.598 8.280 0.175 0.000 0.640 257 I N 2.061 122.746 120.570 0.193 0.000 3.058 257 I HA -0.182 4.053 4.170 0.108 0.000 0.299 257 I C -2.133 174.022 176.117 0.063 0.000 1.238 257 I CA 0.712 62.084 61.300 0.120 0.000 1.423 257 I CB 1.368 39.439 38.000 0.119 0.000 1.330 257 I HN -0.429 8.105 8.210 0.164 -0.226 0.589 258 V N 6.415 126.320 119.914 -0.015 0.000 2.777 258 V HA 0.319 4.576 4.120 -0.054 -0.169 0.306 258 V C -1.701 174.377 176.094 -0.026 0.000 1.112 258 V CA -1.543 60.688 62.300 -0.114 0.000 0.917 258 V CB 3.804 35.397 31.823 -0.382 0.000 1.018 258 V HN 0.065 8.296 8.190 0.067 0.000 0.426 259 D N 6.927 127.312 120.400 -0.025 0.000 2.302 259 D HA 0.274 4.945 4.640 0.052 0.000 0.248 259 D C -1.011 175.215 176.300 -0.123 0.000 1.094 259 D CA 0.141 54.117 54.000 -0.041 0.000 0.897 259 D CB 1.356 42.117 40.800 -0.065 0.000 1.200 259 D HN 0.689 8.926 8.370 -0.034 0.113 0.429 260 H N -0.621 118.369 119.070 -0.134 0.000 2.797 260 H HA 0.487 4.867 4.556 -0.295 0.000 0.372 260 H C -0.197 175.068 175.328 -0.105 0.000 1.168 260 H CA -2.057 53.886 56.048 -0.174 0.000 1.163 260 H CB 2.508 32.228 29.762 -0.070 0.000 1.778 260 H HN 0.049 8.268 8.280 -0.101 0.000 0.551 261 T N 3.670 118.220 114.554 -0.007 0.000 2.765 261 T HA -0.091 4.355 4.350 0.159 0.000 0.284 261 T C 1.222 175.987 174.700 0.108 0.000 0.946 261 T CA 1.294 63.441 62.100 0.079 0.000 1.185 261 T CB 0.073 68.964 68.868 0.038 0.000 0.887 261 T HN 0.013 8.237 8.240 -0.027 0.000 0.532 262 I N 5.334 125.909 120.570 0.008 0.000 3.539 262 I HA 0.107 4.447 4.170 0.282 0.000 0.297 262 I C -2.054 174.207 176.117 0.241 0.000 1.284 262 I CA -0.586 60.792 61.300 0.130 0.000 1.355 262 I CB -1.707 36.321 38.000 0.045 0.000 1.144 262 I HN 0.426 8.627 8.210 -0.014 0.000 0.495 263 I N 0.903 121.597 120.570 0.207 0.000 2.582 263 I HA 0.492 4.973 4.170 0.206 -0.187 0.292 263 I C -0.895 175.339 176.117 0.195 0.000 1.066 263 I CA -2.003 59.380 61.300 0.139 0.000 1.053 263 I CB 3.725 41.680 38.000 -0.075 0.000 1.241 263 I HN -0.550 7.673 8.210 0.175 0.091 0.421 264 M N 2.736 122.491 119.600 0.259 0.000 2.363 264 M HA 0.703 5.517 4.480 0.352 -0.123 0.343 264 M C -1.333 174.948 176.300 -0.032 0.000 1.165 264 M CA -1.358 54.109 55.300 0.278 0.000 1.046 264 M CB 2.030 34.895 32.600 0.443 0.000 1.648 264 M HN 0.528 8.970 8.290 0.254 0.000 0.452 265 Y N -0.353 120.003 120.300 0.092 0.000 2.334 265 Y HA 0.256 4.775 4.550 -0.051 0.000 0.328 265 Y C -1.203 174.701 175.900 0.007 0.000 1.130 265 Y CA -0.762 57.332 58.100 -0.010 0.000 1.163 265 Y CB 2.111 40.549 38.460 -0.037 0.000 1.207 265 Y HN 0.650 9.131 8.280 0.335 0.000 0.471 266 L N 2.942 124.247 121.223 0.138 0.000 2.265 266 L HA 0.517 5.159 4.340 0.308 -0.117 0.289 266 L C -1.758 175.304 176.870 0.320 0.000 1.033 266 L CA -1.168 53.819 54.840 0.245 0.000 0.814 266 L CB 1.310 43.496 42.059 0.212 0.000 1.203 266 L HN 0.742 8.925 8.230 0.090 0.101 0.423 267 I N 6.270 127.021 120.570 0.301 0.000 2.392 267 I HA 0.391 4.853 4.170 0.241 -0.147 0.295 267 I C -0.245 175.949 176.117 0.128 0.000 0.985 267 I CA -1.232 60.204 61.300 0.227 0.000 1.221 267 I CB 2.491 40.617 38.000 0.210 0.000 1.366 267 I HN 0.819 9.213 8.210 0.306 0.000 0.467 268 G N 3.918 112.628 108.800 -0.151 0.000 2.684 268 G HA2 0.140 3.528 3.960 -0.953 0.000 0.255 268 G HA3 0.140 3.480 3.960 -1.033 0.000 0.255 268 G C -1.778 172.602 174.900 -0.865 0.000 1.219 268 G CA -1.640 42.994 45.100 -0.776 0.000 0.901 268 G HN 0.901 9.016 8.290 -0.109 0.110 0.548 269 P HA 0.033 4.242 4.420 -0.602 -0.150 0.225 269 P C -1.690 175.376 177.300 -0.390 0.000 1.813 269 P CA -0.343 62.234 63.100 -0.873 0.000 1.013 269 P CB -1.414 29.589 31.700 -1.161 0.000 1.961 270 D N 1.098 121.346 120.400 -0.252 0.000 1.974 270 D HA -0.076 4.545 4.640 -0.032 0.000 0.164 270 D C -0.531 175.746 176.300 -0.038 0.000 1.481 270 D CA 1.772 55.725 54.000 -0.078 0.000 0.943 270 D CB 0.835 41.653 40.800 0.029 0.000 2.977 270 D HN 0.290 8.436 8.370 -0.275 0.059 0.214 271 G N -0.047 108.724 108.800 -0.048 0.000 3.827 271 G HA2 -0.143 3.857 3.960 0.065 0.000 0.218 271 G HA3 -0.143 3.845 3.960 0.046 0.000 0.218 271 G C -1.492 173.444 174.900 0.060 0.000 0.892 271 G CA -0.096 45.023 45.100 0.032 0.000 0.857 271 G HN 0.041 8.254 8.290 -0.128 0.000 0.508 272 E N 1.242 121.432 120.200 -0.016 0.000 2.404 272 E HA 0.094 4.391 4.350 -0.088 0.000 0.261 272 E C -1.032 175.544 176.600 -0.040 0.000 1.074 272 E CA -0.709 55.636 56.400 -0.092 0.000 0.917 272 E CB 1.590 31.204 29.700 -0.144 0.000 0.965 272 E HN -0.444 7.895 8.360 -0.035 0.000 0.433 273 F N 0.717 120.706 119.950 0.065 0.000 2.410 273 F HA 0.644 5.373 4.527 0.108 -0.138 0.349 273 F C -0.928 174.935 175.800 0.105 0.000 1.117 273 F CA -1.717 56.346 58.000 0.106 0.000 1.104 273 F CB 0.841 39.928 39.000 0.145 0.000 1.122 273 F HN 0.336 8.082 8.300 -0.924 0.000 0.483 274 L N 1.047 122.413 121.223 0.238 0.000 2.749 274 L HA 0.304 4.660 4.340 0.026 0.000 0.242 274 L C -1.207 175.832 176.870 0.282 0.000 1.103 274 L CA 0.239 55.140 54.840 0.103 0.000 0.906 274 L CB 1.726 43.722 42.059 -0.105 0.000 1.228 274 L HN 0.705 9.110 8.230 0.291 0.000 0.517 275 D N -2.864 117.723 120.400 0.312 0.000 2.692 275 D HA 0.190 4.912 4.640 0.138 0.000 0.290 275 D C -2.590 173.672 176.300 -0.063 0.000 1.281 275 D CA -0.157 53.920 54.000 0.129 0.000 0.804 275 D CB 3.766 44.660 40.800 0.156 0.000 1.331 275 D HN -0.789 7.778 8.370 0.329 0.000 0.432 276 Y N -5.268 114.756 120.300 -0.460 0.000 2.544 276 Y HA 0.773 4.842 4.550 -1.007 -0.124 0.342 276 Y C -2.324 173.198 175.900 -0.630 0.000 1.062 276 Y CA -1.912 55.759 58.100 -0.715 0.000 1.023 276 Y CB 2.797 40.960 38.460 -0.496 0.000 1.308 276 Y HN -0.001 7.879 8.280 -0.667 0.000 0.457 277 F N -1.432 118.568 119.950 0.084 0.000 2.577 277 F HA 0.408 4.929 4.527 -0.010 0.000 0.344 277 F C -0.758 175.085 175.800 0.072 0.000 1.145 277 F CA -1.716 56.306 58.000 0.036 0.000 0.996 277 F CB 1.414 40.425 39.000 0.018 0.000 1.248 277 F HN 0.765 8.847 8.300 -0.363 0.000 0.447 278 G N 0.954 109.881 108.800 0.212 0.000 2.448 278 G HA2 0.214 4.479 3.960 0.183 0.000 0.285 278 G HA3 0.214 4.256 3.960 0.136 0.000 0.285 278 G C -0.141 174.844 174.900 0.143 0.000 1.176 278 G CA -1.425 43.775 45.100 0.167 0.000 0.852 278 G HN 0.253 8.659 8.290 0.193 0.000 0.530 279 Q N 3.274 123.145 119.800 0.118 0.000 2.376 279 Q HA -0.439 4.121 4.340 0.068 -0.179 0.211 279 Q C 1.845 177.873 176.000 0.047 0.000 0.986 279 Q CA 2.663 58.512 55.803 0.077 0.000 0.886 279 Q CB -0.568 28.214 28.738 0.074 0.000 0.927 279 Q HN 0.085 8.438 8.270 0.138 0.000 0.457 280 N N -1.973 116.757 118.700 0.050 0.000 2.289 280 N HA -0.284 4.469 4.740 0.022 0.000 0.184 280 N C 0.405 175.928 175.510 0.021 0.000 1.016 280 N CA 1.834 54.903 53.050 0.032 0.000 0.872 280 N CB -0.513 37.994 38.487 0.034 0.000 0.973 280 N HN 0.061 8.428 8.380 0.065 0.052 0.433 281 K N 0.893 121.316 120.400 0.038 0.000 2.231 281 K HA 0.091 4.519 4.320 -0.008 -0.113 0.275 281 K C -0.831 175.747 176.600 -0.036 0.000 1.105 281 K CA -0.434 55.864 56.287 0.017 0.000 0.931 281 K CB -0.605 31.947 32.500 0.087 0.000 1.296 281 K HN -0.158 7.999 8.250 0.068 0.134 0.446 282 R N 2.810 123.269 120.500 -0.068 0.000 2.574 282 R HA 0.023 4.304 4.340 -0.098 0.000 0.266 282 R C 1.613 177.812 176.300 -0.169 0.000 1.157 282 R CA -0.632 55.408 56.100 -0.101 0.000 1.187 282 R CB 0.923 31.183 30.300 -0.068 0.000 1.179 282 R HN 0.461 9.095 8.270 -0.053 -0.397 0.600 283 K N 0.618 120.916 120.400 -0.169 0.000 2.211 283 K HA -0.301 3.848 4.320 -0.286 0.000 0.204 283 K C 2.229 178.716 176.600 -0.187 0.000 1.047 283 K CA 3.002 59.166 56.287 -0.205 0.000 0.935 283 K CB -1.090 31.314 32.500 -0.160 0.000 0.728 283 K HN 0.726 8.894 8.250 -0.137 0.000 0.452 284 G N -2.077 106.639 108.800 -0.140 0.000 2.403 284 G HA2 -0.125 3.765 3.960 -0.117 0.000 0.216 284 G HA3 -0.125 3.779 3.960 -0.094 0.000 0.216 284 G C 1.429 176.252 174.900 -0.130 0.000 1.154 284 G CA 1.725 46.754 45.100 -0.119 0.000 0.784 284 G HN 0.293 8.471 8.290 -0.122 0.039 0.538 285 E N 2.494 122.612 120.200 -0.136 0.000 2.158 285 E HA -0.138 4.151 4.350 -0.103 0.000 0.191 285 E C 2.397 178.888 176.600 -0.181 0.000 0.982 285 E CA 2.441 58.766 56.400 -0.126 0.000 0.823 285 E CB -0.331 29.316 29.700 -0.088 0.000 0.766 285 E HN -0.578 7.704 8.360 -0.130 0.000 0.468 286 I N 0.963 121.345 120.570 -0.313 0.000 2.179 286 I HA -0.363 3.501 4.170 -0.510 0.000 0.242 286 I C 1.859 177.780 176.117 -0.328 0.000 1.088 286 I CA 4.071 65.058 61.300 -0.522 0.000 1.357 286 I CB -0.089 37.365 38.000 -0.909 0.000 1.051 286 I HN 0.319 8.348 8.210 -0.302 0.000 0.409 287 A N -0.320 122.347 122.820 -0.255 0.000 1.908 287 A HA -0.420 3.774 4.320 -0.210 0.000 0.218 287 A C 1.506 178.991 177.584 -0.165 0.000 1.181 287 A CA 3.179 55.099 52.037 -0.195 0.000 0.627 287 A CB -0.998 17.909 19.000 -0.156 0.000 0.818 287 A HN 0.217 8.105 8.150 -0.250 0.112 0.445 288 A N -1.526 121.207 122.820 -0.146 0.000 1.902 288 A HA -0.379 3.878 4.320 -0.105 0.000 0.217 288 A C 1.887 179.383 177.584 -0.147 0.000 1.181 288 A CA 3.302 55.267 52.037 -0.121 0.000 0.623 288 A CB -0.522 18.420 19.000 -0.097 0.000 0.818 288 A HN 0.164 8.054 8.150 -0.147 0.172 0.443 289 S N -0.824 114.773 115.700 -0.172 0.000 2.387 289 S HA -0.245 4.037 4.470 -0.314 0.000 0.226 289 S C 2.234 176.625 174.600 -0.348 0.000 1.026 289 S CA 3.264 61.299 58.200 -0.274 0.000 0.972 289 S CB 0.179 63.265 63.200 -0.190 0.000 0.814 289 S HN -0.166 8.052 8.310 -0.153 0.000 0.477 290 I N 2.642 123.078 120.570 -0.224 0.000 2.353 290 I HA -0.413 3.623 4.170 -0.224 0.000 0.248 290 I C 1.522 177.492 176.117 -0.245 0.000 1.119 290 I CA 3.787 64.926 61.300 -0.269 0.000 1.417 290 I CB -0.292 37.503 38.000 -0.341 0.000 1.078 290 I HN 0.366 8.459 8.210 -0.195 0.000 0.421 291 A N -1.514 121.198 122.820 -0.180 0.000 2.119 291 A HA -0.181 4.080 4.320 -0.100 0.000 0.217 291 A C 1.145 178.698 177.584 -0.051 0.000 1.153 291 A CA 3.214 55.187 52.037 -0.107 0.000 0.692 291 A CB -0.899 18.045 19.000 -0.094 0.000 0.799 291 A HN 0.216 8.148 8.150 -0.183 0.109 0.458 292 T N -0.042 114.465 114.554 -0.078 0.000 2.698 292 T HA -0.321 4.037 4.350 0.014 0.000 0.260 292 T C 1.800 176.580 174.700 0.132 0.000 1.044 292 T CA 4.585 66.674 62.100 -0.018 0.000 1.149 292 T CB 0.199 69.007 68.868 -0.100 0.000 0.864 292 T HN -0.858 7.126 8.240 -0.151 0.166 0.419 293 H N 1.848 120.970 119.070 0.086 0.000 2.489 293 H HA -0.131 4.570 4.556 0.241 0.000 0.293 293 H C 1.873 177.383 175.328 0.303 0.000 1.066 293 H CA 1.356 57.531 56.048 0.212 0.000 1.305 293 H CB -0.661 29.247 29.762 0.244 0.000 1.386 293 H HN 0.292 8.531 8.280 -0.068 0.000 0.551 294 M N -0.207 119.547 119.600 0.256 0.000 2.108 294 M HA -0.507 4.201 4.480 0.381 0.000 0.257 294 M C 1.467 177.918 176.300 0.252 0.000 1.071 294 M CA 3.463 58.908 55.300 0.242 0.000 1.093 294 M CB -0.438 32.205 32.600 0.071 0.000 1.345 294 M HN 0.306 8.538 8.290 0.103 0.119 0.403 295 R N -2.377 118.240 120.500 0.195 0.000 2.070 295 R HA -0.168 4.246 4.340 0.123 0.000 0.232 295 R C 1.024 177.419 176.300 0.157 0.000 1.138 295 R CA 4.887 61.076 56.100 0.148 0.000 0.936 295 R CB -2.140 28.227 30.300 0.111 0.000 0.839 295 R HN -0.338 7.919 8.270 0.177 0.120 0.429 296 P HA -0.102 4.365 4.420 0.077 0.000 0.218 296 P C 0.102 177.474 177.300 0.120 0.000 1.152 296 P CA 1.957 65.136 63.100 0.132 0.000 0.826 296 P CB -0.078 31.705 31.700 0.137 0.000 0.790 297 Y N -1.502 118.891 120.300 0.155 0.000 2.495 297 Y HA 0.035 4.616 4.550 0.051 0.000 0.293 297 Y C -1.298 174.690 175.900 0.146 0.000 1.186 297 Y CA -0.910 57.266 58.100 0.126 0.000 1.266 297 Y CB -0.008 38.535 38.460 0.138 0.000 1.101 297 Y HN -0.651 7.902 8.280 0.455 0.000 0.517 298 R N -0.497 120.153 120.500 0.250 0.000 2.538 298 R HA -0.136 4.426 4.340 0.300 -0.043 0.282 298 R C -0.736 175.668 176.300 0.173 0.000 1.009 298 R CA 0.436 56.669 56.100 0.222 0.000 1.063 298 R CB -0.020 30.369 30.300 0.148 0.000 0.945 298 R HN -0.789 7.506 8.270 0.198 0.094 0.414 299 K N 5.608 126.123 120.400 0.191 0.000 2.393 299 K HA 0.143 4.523 4.320 0.101 0.000 0.241 299 K C -1.209 175.455 176.600 0.106 0.000 1.055 299 K CA -1.200 55.168 56.287 0.135 0.000 0.951 299 K CB 1.557 34.145 32.500 0.147 0.000 1.285 299 K HN 0.028 8.419 8.250 0.234 0.000 0.500 300 K N -1.774 118.674 120.400 0.080 0.000 1.844 300 K HA -0.283 4.068 4.320 0.050 0.000 0.160 300 K C -0.425 176.205 176.600 0.050 0.000 1.448 300 K CA 1.304 57.628 56.287 0.061 0.000 0.446 300 K CB -0.875 31.663 32.500 0.064 0.000 0.635 300 K HN 0.170 8.464 8.250 0.073 0.000 0.848 301 S N 0.000 115.727 115.700 0.045 0.000 2.498 301 S HA 0.000 4.488 4.470 0.031 0.000 0.327 301 S CA 0.000 58.222 58.200 0.036 0.000 1.107 301 S CB 0.000 63.219 63.200 0.031 0.000 0.593 301 S HN 0.000 8.338 8.310 0.047 0.000 0.517