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 3bq4_1_E DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGINP PPNCQIVENT NTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKTA NIQLRLYFDS SGNLLTEESD LKIPLKNKSS TATSETVASS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLFPL NISIMLNSRM DATA SEQUENCE ISSNVAYAIQ FEWNLNASES PESNIATLTT SPFFFSYITE DD 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 131 I HA 0.000 4.170 4.170 0.000 0.000 0.288 131 I C 0.000 176.187 176.117 0.116 0.000 1.063 131 I CA 0.000 61.312 61.300 0.020 0.000 1.566 131 I CB 0.000 38.031 38.000 0.052 0.000 1.214 132 N N 1.422 120.146 118.700 0.041 0.000 2.678 132 N HA 0.022 4.761 4.740 -0.002 0.000 0.199 132 N C -0.407 175.235 175.510 0.220 0.000 1.353 132 N CA 0.866 53.953 53.050 0.062 0.000 0.916 132 N CB 0.034 38.495 38.487 -0.043 0.000 1.057 132 N HN 0.436 8.816 8.380 0.000 0.000 0.449 133 T N 1.127 115.785 114.554 0.174 0.000 2.965 133 T HA 0.233 4.582 4.350 -0.002 0.000 0.306 133 T C -1.037 173.462 174.700 -0.336 0.000 0.991 133 T CA -0.555 61.517 62.100 -0.047 0.000 1.001 133 T CB 1.709 70.393 68.868 -0.306 0.000 0.984 133 T HN -0.072 8.168 8.240 0.000 0.000 0.446 134 L N 6.379 127.261 121.223 -0.567 0.000 2.265 134 L HA 0.853 5.192 4.340 -0.002 0.000 0.289 134 L C -1.216 175.610 176.870 -0.073 0.000 1.033 134 L CA -0.214 54.238 54.840 -0.647 0.000 0.814 134 L CB 0.148 41.404 42.059 -1.339 0.000 1.203 134 L HN 0.734 8.964 8.230 0.000 0.000 0.423 135 W N 2.756 123.968 121.300 -0.146 0.000 3.038 135 W HA 0.561 5.221 4.660 -0.000 0.000 0.347 135 W C 0.219 176.738 176.519 -0.001 0.000 1.219 135 W CA -0.702 56.618 57.345 -0.040 0.000 1.142 135 W CB 0.192 29.637 29.460 -0.026 0.000 1.484 135 W HN 0.474 8.654 8.180 0.000 0.000 0.586 136 T N -0.829 113.725 114.554 0.000 0.000 3.129 136 T HA 0.448 4.797 4.350 -0.002 0.000 0.251 136 T C 0.876 175.311 174.700 -0.442 0.000 1.117 136 T CA 0.578 62.604 62.100 -0.124 0.000 1.034 136 T CB -0.953 67.875 68.868 -0.066 0.000 0.968 136 T HN 1.932 10.172 8.240 0.000 0.000 0.526 137 G N 1.457 109.510 108.800 -1.246 0.000 2.767 137 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.686 137 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.686 137 G C -0.480 173.761 174.900 -1.098 0.000 1.213 137 G CA -0.739 43.446 45.100 -1.526 0.000 0.803 137 G HN 0.614 8.904 8.290 0.000 0.000 0.603 138 I N 2.043 121.949 120.570 -1.106 0.000 2.683 138 I HA -0.008 4.161 4.170 -0.002 0.000 0.286 138 I C 1.319 177.263 176.117 -0.289 0.000 1.175 138 I CA 0.136 61.106 61.300 -0.550 0.000 1.429 138 I CB 0.449 38.248 38.000 -0.335 0.000 1.371 138 I HN 0.808 9.018 8.210 0.000 0.000 0.569 139 N N 5.473 124.062 118.700 -0.185 0.000 2.629 139 N HA -0.121 4.618 4.740 -0.002 0.000 0.278 139 N C -2.246 173.195 175.510 -0.115 0.000 1.102 139 N CA -0.064 52.920 53.050 -0.110 0.000 0.759 139 N CB -0.224 38.218 38.487 -0.074 0.000 0.911 139 N HN 0.424 8.804 8.380 0.000 0.000 0.553 140 P HA 0.428 4.848 4.420 0.000 0.000 0.279 140 P C -2.748 174.513 177.300 -0.065 0.000 1.282 140 P CA -0.944 62.095 63.100 -0.102 0.000 0.788 140 P CB 0.666 32.300 31.700 -0.110 0.000 1.139 141 P HA 0.306 4.726 4.420 0.000 0.000 0.285 141 P C -2.520 174.761 177.300 -0.033 0.000 1.285 141 P CA -2.568 60.511 63.100 -0.036 0.000 0.854 141 P CB -0.465 31.219 31.700 -0.028 0.000 1.180 142 P HA -0.079 4.341 4.420 0.000 0.000 0.253 142 P C -0.002 177.286 177.300 -0.020 0.000 1.159 142 P CA 0.817 63.901 63.100 -0.027 0.000 0.779 142 P CB -0.520 31.165 31.700 -0.025 0.000 0.745 143 N N 1.557 120.246 118.700 -0.018 0.000 2.194 143 N HA 0.148 4.887 4.740 -0.002 0.000 0.231 143 N C -0.336 175.175 175.510 0.002 0.000 1.247 143 N CA -0.552 52.494 53.050 -0.007 0.000 0.884 143 N CB 0.153 38.635 38.487 -0.009 0.000 1.146 143 N HN 0.206 8.586 8.380 0.000 0.000 0.516 144 C N 0.248 119.546 119.300 -0.004 0.000 2.913 144 C HA 0.466 4.925 4.460 -0.002 0.000 0.322 144 C C -0.957 174.035 174.990 0.002 0.000 1.292 144 C CA -0.246 58.774 59.018 0.004 0.000 1.649 144 C CB 2.093 29.832 27.740 -0.002 0.000 2.139 144 C HN 0.445 8.675 8.230 0.000 0.000 0.475 145 Q N 1.504 121.312 119.800 0.013 0.000 2.786 145 Q HA 0.440 4.779 4.340 -0.002 0.000 0.240 145 Q C 0.009 176.021 176.000 0.020 0.000 0.928 145 Q CA -0.085 55.724 55.803 0.011 0.000 0.721 145 Q CB 0.902 29.650 28.738 0.018 0.000 1.318 145 Q HN 0.718 8.988 8.270 0.000 0.000 0.474 146 I N 0.395 120.969 120.570 0.007 0.000 2.270 146 I HA -0.011 4.158 4.170 -0.002 0.000 0.239 146 I C 0.538 176.662 176.117 0.011 0.000 1.080 146 I CA 0.402 61.711 61.300 0.014 0.000 1.383 146 I CB 0.389 38.377 38.000 -0.021 0.000 1.097 146 I HN 0.240 8.450 8.210 0.000 0.000 0.420 147 V N 3.052 122.961 119.914 -0.008 0.000 2.485 147 V HA -0.094 4.025 4.120 -0.002 0.000 0.287 147 V C 1.252 177.348 176.094 0.003 0.000 1.022 147 V CA 0.213 62.508 62.300 -0.008 0.000 1.067 147 V CB 0.549 32.359 31.823 -0.021 0.000 0.967 147 V HN 0.514 8.704 8.190 0.000 0.000 0.479 148 E N 3.299 123.504 120.200 0.010 0.000 2.526 148 E HA -0.196 4.153 4.350 -0.002 0.000 0.206 148 E C 0.956 177.561 176.600 0.008 0.000 1.139 148 E CA 1.233 57.642 56.400 0.014 0.000 0.913 148 E CB -0.046 29.665 29.700 0.017 0.000 0.868 148 E HN 0.776 9.136 8.360 0.000 0.000 0.564 149 N N 0.822 119.524 118.700 0.002 0.000 2.994 149 N HA -0.050 4.689 4.740 -0.002 0.000 0.216 149 N C -0.631 174.878 175.510 -0.002 0.000 1.166 149 N CA 1.314 54.364 53.050 -0.001 0.000 1.155 149 N CB 0.085 38.570 38.487 -0.005 0.000 1.489 149 N HN 0.149 8.529 8.380 0.000 0.000 0.556 150 T N 0.523 115.073 114.554 -0.006 0.000 2.391 150 T HA -0.199 4.150 4.350 -0.002 0.000 0.185 150 T C 0.429 175.127 174.700 -0.003 0.000 1.011 150 T CA 0.792 62.888 62.100 -0.007 0.000 1.215 150 T CB -0.423 68.438 68.868 -0.011 0.000 0.974 150 T HN 0.642 8.882 8.240 0.000 0.000 0.416 151 N N 0.904 119.602 118.700 -0.004 0.000 2.235 151 N HA 0.119 4.858 4.740 -0.002 0.000 0.209 151 N C 0.089 175.598 175.510 -0.002 0.000 1.122 151 N CA -0.068 52.981 53.050 -0.002 0.000 0.845 151 N CB 0.318 38.803 38.487 -0.002 0.000 1.004 151 N HN 0.982 9.362 8.380 0.000 0.000 0.499 152 T N -2.777 111.775 114.554 -0.005 0.000 2.883 152 T HA 0.447 4.796 4.350 -0.002 0.000 0.301 152 T C -0.704 173.991 174.700 -0.009 0.000 1.158 152 T CA -0.961 61.135 62.100 -0.006 0.000 1.007 152 T CB 0.951 69.813 68.868 -0.009 0.000 1.186 152 T HN -0.033 8.207 8.240 0.000 0.000 0.499 153 N N 1.358 120.052 118.700 -0.010 0.000 2.479 153 N HA 0.407 5.146 4.740 -0.002 0.000 0.257 153 N C -0.193 175.304 175.510 -0.023 0.000 1.232 153 N CA -0.205 52.837 53.050 -0.013 0.000 0.920 153 N CB 0.396 38.876 38.487 -0.012 0.000 1.105 153 N HN 0.902 9.282 8.380 0.000 0.000 0.444 154 D N -1.806 118.576 120.400 -0.030 0.000 2.672 154 D HA 0.280 4.919 4.640 -0.002 0.000 0.287 154 D C -0.054 176.210 176.300 -0.060 0.000 1.559 154 D CA -0.601 53.372 54.000 -0.044 0.000 0.796 154 D CB -0.037 40.736 40.800 -0.046 0.000 1.181 154 D HN 0.541 8.911 8.370 0.000 0.000 0.458 155 G N -0.318 108.449 108.800 -0.055 0.000 2.660 155 G HA2 0.565 4.524 3.960 -0.002 0.000 0.290 155 G HA3 0.565 4.524 3.960 -0.002 0.000 0.290 155 G C -1.568 173.297 174.900 -0.059 0.000 1.432 155 G CA -1.145 43.911 45.100 -0.073 0.000 0.807 155 G HN -0.010 8.280 8.290 0.000 0.000 0.485 156 K N 0.860 121.218 120.400 -0.071 0.000 2.579 156 K HA 0.332 4.651 4.320 -0.002 0.000 0.225 156 K C -0.854 175.708 176.600 -0.063 0.000 0.992 156 K CA -0.597 55.656 56.287 -0.057 0.000 1.018 156 K CB 2.028 34.496 32.500 -0.054 0.000 1.249 156 K HN 0.332 8.582 8.250 0.000 0.000 0.489 157 L N 1.781 122.976 121.223 -0.048 0.000 2.367 157 L HA 0.257 4.596 4.340 -0.002 0.000 0.275 157 L C -0.608 176.247 176.870 -0.026 0.000 1.129 157 L CA 0.871 55.686 54.840 -0.041 0.000 0.839 157 L CB 1.116 43.167 42.059 -0.014 0.000 1.133 157 L HN 0.404 8.634 8.230 0.000 0.000 0.453 158 T N 6.779 121.333 114.554 -0.001 0.000 2.809 158 T HA 0.562 4.911 4.350 -0.002 0.000 0.296 158 T C -0.968 173.808 174.700 0.127 0.000 1.015 158 T CA -0.217 61.911 62.100 0.048 0.000 0.954 158 T CB 0.829 69.757 68.868 0.100 0.000 0.950 158 T HN 0.503 8.743 8.240 0.000 0.000 0.450 159 L N 4.669 125.971 121.223 0.132 0.000 2.386 159 L HA 0.861 5.200 4.340 -0.002 0.000 0.271 159 L C -1.418 175.625 176.870 0.287 0.000 0.993 159 L CA -0.618 54.353 54.840 0.218 0.000 0.819 159 L CB 1.948 44.104 42.059 0.162 0.000 1.294 159 L HN 0.439 8.669 8.230 0.000 0.000 0.414 160 V N 5.873 126.009 119.914 0.370 0.000 2.577 160 V HA 0.442 4.561 4.120 -0.002 0.000 0.294 160 V C -1.174 175.063 176.094 0.238 0.000 1.052 160 V CA -0.566 61.934 62.300 0.334 0.000 0.891 160 V CB 1.779 33.784 31.823 0.303 0.000 1.017 160 V HN 0.449 8.639 8.190 0.000 0.000 0.436 161 L N 5.552 126.885 121.223 0.185 0.000 2.313 161 L HA 0.675 5.014 4.340 -0.002 0.000 0.283 161 L C -0.240 176.755 176.870 0.209 0.000 1.013 161 L CA -0.603 54.328 54.840 0.152 0.000 0.816 161 L CB 1.698 43.883 42.059 0.209 0.000 1.236 161 L HN 0.365 8.595 8.230 0.000 0.000 0.419 162 V N 3.427 123.425 119.914 0.140 0.000 2.349 162 V HA 0.250 4.369 4.120 -0.002 0.000 0.284 162 V C 0.324 176.416 176.094 -0.005 0.000 1.014 162 V CA -1.092 61.291 62.300 0.139 0.000 0.826 162 V CB 1.722 33.548 31.823 0.005 0.000 1.009 162 V HN 0.658 8.848 8.190 0.000 0.000 0.431 163 K N 4.522 124.835 120.400 -0.146 0.000 2.319 163 K HA -0.002 4.317 4.320 -0.002 0.000 0.277 163 K C 0.154 176.605 176.600 -0.249 0.000 1.111 163 K CA 0.743 56.771 56.287 -0.430 0.000 1.093 163 K CB -0.260 31.709 32.500 -0.886 0.000 0.910 163 K HN 0.620 8.870 8.250 0.000 0.000 0.452 164 N N 4.168 122.750 118.700 -0.195 0.000 2.816 164 N HA 0.255 4.994 4.740 -0.002 0.000 0.236 164 N C 0.159 175.594 175.510 -0.125 0.000 1.076 164 N CA 0.828 53.792 53.050 -0.142 0.000 0.902 164 N CB 0.415 38.830 38.487 -0.121 0.000 1.149 164 N HN 0.803 9.183 8.380 0.000 0.000 0.506 165 G N 2.751 111.479 108.800 -0.121 0.000 2.556 165 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.283 165 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.283 165 G C 0.921 175.765 174.900 -0.094 0.000 1.177 165 G CA 0.187 45.231 45.100 -0.095 0.000 0.978 165 G HN 0.604 8.894 8.290 0.000 0.000 0.554 166 G N -0.141 108.620 108.800 -0.065 0.000 2.650 166 G HA2 0.426 4.385 3.960 -0.002 0.000 0.214 166 G HA3 0.426 4.385 3.960 -0.002 0.000 0.214 166 G C 0.860 175.734 174.900 -0.043 0.000 1.136 166 G CA 1.192 46.263 45.100 -0.048 0.000 0.789 166 G HN 0.646 8.936 8.290 0.000 0.000 0.536 167 L N -0.874 120.308 121.223 -0.068 0.000 2.299 167 L HA 0.697 5.036 4.340 -0.002 0.000 0.268 167 L C -0.712 176.051 176.870 -0.178 0.000 1.012 167 L CA -1.138 53.652 54.840 -0.083 0.000 0.816 167 L CB 2.357 44.378 42.059 -0.063 0.000 1.355 167 L HN -0.226 8.004 8.230 0.000 0.000 0.457 168 V N 0.717 120.459 119.914 -0.288 0.000 2.569 168 V HA 0.311 4.431 4.120 -0.002 0.000 0.301 168 V C -0.804 175.049 176.094 -0.401 0.000 1.044 168 V CA -0.896 61.170 62.300 -0.390 0.000 0.874 168 V CB 1.837 33.283 31.823 -0.628 0.000 1.002 168 V HN 0.609 8.799 8.190 0.000 0.000 0.424 169 N N 3.156 121.690 118.700 -0.277 0.000 2.444 169 N HA 0.479 5.218 4.740 -0.002 0.000 0.271 169 N C 0.177 175.438 175.510 -0.414 0.000 1.069 169 N CA 0.115 52.986 53.050 -0.299 0.000 0.965 169 N CB 2.327 40.704 38.487 -0.183 0.000 1.092 169 N HN 0.888 9.268 8.380 0.000 0.000 0.476 170 G N 0.730 109.007 108.800 -0.873 0.000 2.432 170 G HA2 0.492 4.451 3.960 -0.002 0.000 0.331 170 G HA3 0.492 4.451 3.960 -0.002 0.000 0.331 170 G C -1.722 172.798 174.900 -0.633 0.000 1.170 170 G CA -0.317 43.926 45.100 -1.429 0.000 0.943 170 G HN 0.503 8.793 8.290 0.000 0.000 0.483 171 Y N 1.814 122.050 120.300 -0.106 0.000 2.315 171 Y HA 0.507 5.056 4.550 -0.001 0.000 0.324 171 Y C -0.706 175.424 175.900 0.384 0.000 1.062 171 Y CA -0.842 57.401 58.100 0.239 0.000 1.159 171 Y CB 1.593 40.169 38.460 0.194 0.000 1.145 171 Y HN 0.554 8.834 8.280 0.000 0.000 0.442 172 V N 2.686 122.696 119.914 0.159 0.000 2.815 172 V HA 0.930 5.049 4.120 -0.002 0.000 0.314 172 V C -0.446 175.615 176.094 -0.056 0.000 1.064 172 V CA -0.595 61.789 62.300 0.139 0.000 0.952 172 V CB 1.516 33.509 31.823 0.284 0.000 1.020 172 V HN 0.802 8.992 8.190 0.000 0.000 0.439 173 S N 2.759 118.467 115.700 0.013 0.000 2.583 173 S HA 0.559 5.028 4.470 -0.002 0.000 0.294 173 S C -1.808 172.722 174.600 -0.117 0.000 1.121 173 S CA -0.596 57.571 58.200 -0.055 0.000 0.910 173 S CB 1.240 64.406 63.200 -0.057 0.000 1.102 173 S HN 1.028 9.338 8.310 0.000 0.000 0.451 174 L N 4.125 125.158 121.223 -0.316 0.000 2.362 174 L HA 0.908 5.247 4.340 -0.002 0.000 0.271 174 L C -1.262 175.445 176.870 -0.273 0.000 1.002 174 L CA -0.835 53.775 54.840 -0.384 0.000 0.818 174 L CB 1.934 43.506 42.059 -0.811 0.000 1.298 174 L HN 0.718 8.948 8.230 0.000 0.000 0.420 175 V N 2.332 122.133 119.914 -0.188 0.000 2.735 175 V HA 0.590 4.709 4.120 -0.002 0.000 0.310 175 V C 0.332 176.345 176.094 -0.135 0.000 1.061 175 V CA -0.568 61.655 62.300 -0.128 0.000 0.913 175 V CB 2.003 33.783 31.823 -0.072 0.000 1.005 175 V HN 0.866 9.056 8.190 0.000 0.000 0.428 176 G N 1.899 110.622 108.800 -0.127 0.000 2.395 176 G HA2 0.494 4.453 3.960 -0.002 0.000 0.283 176 G HA3 0.494 4.453 3.960 -0.002 0.000 0.283 176 G C 0.328 175.176 174.900 -0.087 0.000 1.178 176 G CA -0.134 44.887 45.100 -0.132 0.000 0.837 176 G HN 0.548 8.838 8.290 0.000 0.000 0.518 177 V N 1.356 121.222 119.914 -0.081 0.000 2.996 177 V HA 0.116 4.235 4.120 -0.002 0.000 0.235 177 V C 1.580 177.641 176.094 -0.054 0.000 1.205 177 V CA 1.087 63.352 62.300 -0.058 0.000 1.225 177 V CB 0.062 31.856 31.823 -0.050 0.000 0.995 177 V HN 0.802 8.992 8.190 0.000 0.000 0.484 178 S N 1.500 117.163 115.700 -0.061 0.000 2.562 178 S HA 0.068 4.537 4.470 -0.002 0.000 0.275 178 S C 1.141 175.704 174.600 -0.061 0.000 1.281 178 S CA 0.076 58.244 58.200 -0.054 0.000 1.045 178 S CB 0.972 64.142 63.200 -0.050 0.000 0.962 178 S HN 0.592 8.902 8.310 0.000 0.000 0.503 179 D N 3.340 123.711 120.400 -0.049 0.000 2.191 179 D HA -0.228 4.411 4.640 -0.002 0.000 0.195 179 D C 1.292 177.556 176.300 -0.060 0.000 1.003 179 D CA 2.060 56.031 54.000 -0.048 0.000 0.867 179 D CB -1.205 39.572 40.800 -0.037 0.000 0.926 179 D HN 0.601 8.971 8.370 0.000 0.000 0.450 180 T N 0.527 115.045 114.554 -0.060 0.000 2.701 180 T HA -0.065 4.284 4.350 -0.002 0.000 0.263 180 T C 2.283 176.926 174.700 -0.095 0.000 1.040 180 T CA 1.184 63.244 62.100 -0.066 0.000 1.147 180 T CB -0.364 68.471 68.868 -0.054 0.000 0.865 180 T HN 0.047 8.287 8.240 0.000 0.000 0.426 181 V N 2.687 122.535 119.914 -0.110 0.000 2.307 181 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 181 V C 2.335 178.300 176.094 -0.215 0.000 1.045 181 V CA 1.444 63.646 62.300 -0.163 0.000 1.024 181 V CB -0.544 31.187 31.823 -0.153 0.000 0.651 181 V HN 0.485 8.675 8.190 0.000 0.000 0.449 182 N N -0.031 118.573 118.700 -0.160 0.000 2.364 182 N HA -0.153 4.586 4.740 -0.002 0.000 0.183 182 N C 1.532 176.961 175.510 -0.136 0.000 1.022 182 N CA 0.827 53.787 53.050 -0.150 0.000 0.883 182 N CB -0.129 38.307 38.487 -0.085 0.000 0.965 182 N HN 0.545 8.925 8.380 0.000 0.000 0.438 183 Q N 0.168 119.897 119.800 -0.118 0.000 2.526 183 Q HA 0.245 4.584 4.340 -0.002 0.000 0.353 183 Q C 0.746 176.683 176.000 -0.104 0.000 0.977 183 Q CA -0.232 55.518 55.803 -0.088 0.000 1.027 183 Q CB 0.219 28.921 28.738 -0.060 0.000 1.272 183 Q HN 0.263 8.533 8.270 0.000 0.000 0.420 184 M N -0.791 118.702 119.600 -0.178 0.000 2.718 184 M HA 0.095 4.574 4.480 -0.002 0.000 0.259 184 M C 0.334 176.592 176.300 -0.069 0.000 1.240 184 M CA 0.398 55.593 55.300 -0.175 0.000 1.210 184 M CB 0.422 32.836 32.600 -0.310 0.000 1.281 184 M HN 0.266 8.556 8.290 0.000 0.000 0.515 185 F N 0.440 120.247 119.950 -0.238 0.000 2.795 185 F HA 0.020 4.546 4.527 -0.002 0.000 0.303 185 F C 2.301 177.954 175.800 -0.245 0.000 1.186 185 F CA 0.598 58.396 58.000 -0.337 0.000 1.415 185 F CB -1.509 37.089 39.000 -0.670 0.000 1.106 185 F HN 0.091 8.391 8.300 0.000 0.000 0.558 186 T N -0.918 113.642 114.554 0.010 0.000 3.088 186 T HA 0.041 4.390 4.350 -0.002 0.000 0.259 186 T C 0.918 175.614 174.700 -0.008 0.000 1.122 186 T CA 0.542 62.637 62.100 -0.009 0.000 1.095 186 T CB 0.050 68.906 68.868 -0.021 0.000 0.930 186 T HN 0.263 8.503 8.240 0.000 0.000 0.508 187 Q N 0.584 120.385 119.800 0.002 0.000 2.240 187 Q HA 0.361 4.700 4.340 -0.002 0.000 0.260 187 Q C 0.606 176.604 176.000 -0.003 0.000 1.018 187 Q CA -0.851 54.954 55.803 0.004 0.000 0.898 187 Q CB 1.097 29.841 28.738 0.010 0.000 1.301 187 Q HN 0.116 8.386 8.270 0.000 0.000 0.469 188 K N -0.353 120.049 120.400 0.004 0.000 2.469 188 K HA 0.169 4.488 4.320 -0.002 0.000 0.201 188 K C -0.689 175.915 176.600 0.008 0.000 1.028 188 K CA 0.273 56.563 56.287 0.004 0.000 1.170 188 K CB 0.433 32.949 32.500 0.026 0.000 0.874 188 K HN 0.397 8.647 8.250 0.000 0.000 0.507 189 T N 0.322 114.887 114.554 0.017 0.000 3.159 189 T HA 0.565 4.915 4.350 -0.002 0.000 0.343 189 T C -1.682 173.052 174.700 0.058 0.000 1.364 189 T CA -0.518 61.599 62.100 0.029 0.000 1.102 189 T CB 1.740 70.620 68.868 0.019 0.000 1.263 189 T HN 0.386 8.626 8.240 0.000 0.000 0.477 190 A N 2.731 125.603 122.820 0.087 0.000 2.581 190 A HA 0.933 5.252 4.320 -0.002 0.000 0.290 190 A C -1.512 176.138 177.584 0.109 0.000 1.119 190 A CA -0.909 51.194 52.037 0.109 0.000 0.670 190 A CB 1.851 20.971 19.000 0.200 0.000 1.280 190 A HN 0.785 8.935 8.150 0.000 0.000 0.425 191 N N -0.344 118.413 118.700 0.096 0.000 2.976 191 N HA 0.361 5.100 4.740 -0.002 0.000 0.249 191 N C -1.223 174.349 175.510 0.103 0.000 1.258 191 N CA -0.274 52.838 53.050 0.103 0.000 0.864 191 N CB 0.647 39.170 38.487 0.061 0.000 1.551 191 N HN 0.986 9.366 8.380 0.000 0.000 0.607 192 I N 0.495 121.168 120.570 0.171 0.000 2.392 192 I HA 0.619 4.788 4.170 -0.002 0.000 0.295 192 I C -0.888 175.383 176.117 0.257 0.000 0.985 192 I CA -0.560 60.847 61.300 0.179 0.000 1.221 192 I CB 1.657 39.749 38.000 0.154 0.000 1.366 192 I HN 0.506 8.716 8.210 0.000 0.000 0.467 193 Q N 6.567 126.474 119.800 0.179 0.000 2.289 193 Q HA 0.690 5.029 4.340 -0.002 0.000 0.270 193 Q C -2.056 174.023 176.000 0.132 0.000 1.038 193 Q CA -0.953 54.931 55.803 0.134 0.000 0.812 193 Q CB 2.644 31.415 28.738 0.054 0.000 1.300 193 Q HN 0.785 9.055 8.270 0.000 0.000 0.427 194 L N 2.663 123.972 121.223 0.143 0.000 2.349 194 L HA 0.631 4.970 4.340 -0.002 0.000 0.278 194 L C -0.516 176.385 176.870 0.051 0.000 0.996 194 L CA -0.832 54.091 54.840 0.138 0.000 0.825 194 L CB 1.852 44.054 42.059 0.238 0.000 1.243 194 L HN 0.580 8.810 8.230 0.000 0.000 0.412 195 R N 3.784 124.267 120.500 -0.029 0.000 2.295 195 R HA 0.685 5.024 4.340 -0.002 0.000 0.324 195 R C -1.363 174.708 176.300 -0.382 0.000 0.968 195 R CA -0.877 55.085 56.100 -0.229 0.000 0.837 195 R CB 1.750 31.975 30.300 -0.124 0.000 1.133 195 R HN 0.287 8.557 8.270 0.000 0.000 0.450 196 L N 3.791 124.676 121.223 -0.563 0.000 2.341 196 L HA 0.456 4.795 4.340 -0.002 0.000 0.278 196 L C -1.027 175.245 176.870 -0.997 0.000 1.005 196 L CA -0.584 53.897 54.840 -0.599 0.000 0.818 196 L CB 1.103 42.984 42.059 -0.296 0.000 1.259 196 L HN 0.487 8.717 8.230 0.000 0.000 0.418 197 Y N 2.835 122.825 120.300 -0.517 0.000 2.391 197 Y HA 0.685 5.234 4.550 -0.002 0.000 0.341 197 Y C -0.680 174.929 175.900 -0.486 0.000 0.965 197 Y CA -0.663 57.218 58.100 -0.366 0.000 1.067 197 Y CB 1.559 39.945 38.460 -0.123 0.000 1.199 197 Y HN 0.304 8.584 8.280 0.000 0.000 0.450 198 F N 1.360 121.501 119.950 0.319 0.000 2.561 198 F HA 0.415 4.941 4.527 -0.001 0.000 0.321 198 F C -0.096 175.874 175.800 0.284 0.000 1.065 198 F CA -1.359 56.816 58.000 0.291 0.000 0.934 198 F CB 1.215 40.404 39.000 0.314 0.000 1.215 198 F HN 0.458 8.758 8.300 0.000 0.000 0.471 199 D N -0.778 119.869 120.400 0.412 0.000 2.383 199 D HA 0.121 4.760 4.640 -0.002 0.000 0.248 199 D C 1.031 177.529 176.300 0.330 0.000 1.170 199 D CA -0.431 53.725 54.000 0.260 0.000 0.977 199 D CB 0.553 41.462 40.800 0.183 0.000 1.120 199 D HN 0.482 8.852 8.370 0.000 0.000 0.481 200 S N -0.664 115.155 115.700 0.197 0.000 2.462 200 S HA -0.224 4.245 4.470 -0.002 0.000 0.243 200 S C 1.552 176.352 174.600 0.333 0.000 1.003 200 S CA 0.996 59.347 58.200 0.252 0.000 0.970 200 S CB -0.877 62.384 63.200 0.102 0.000 0.762 200 S HN 0.600 8.910 8.310 0.000 0.000 0.510 201 S N 0.201 116.050 115.700 0.249 0.000 2.593 201 S HA 0.483 4.952 4.470 -0.002 0.000 0.217 201 S C 1.479 176.186 174.600 0.179 0.000 0.966 201 S CA 0.252 58.564 58.200 0.187 0.000 0.914 201 S CB -0.382 62.900 63.200 0.137 0.000 0.776 201 S HN 1.336 9.646 8.310 0.000 0.000 0.523 202 G N 1.231 110.179 108.800 0.247 0.000 2.141 202 G HA2 -0.250 3.710 3.960 -0.002 0.000 0.242 202 G HA3 -0.250 3.710 3.960 -0.002 0.000 0.242 202 G C -0.249 174.736 174.900 0.141 0.000 0.982 202 G CA -0.069 45.092 45.100 0.102 0.000 0.662 202 G HN 0.635 8.925 8.290 0.000 0.000 0.527 203 N N -0.411 118.454 118.700 0.275 0.000 2.515 203 N HA 0.545 5.284 4.740 -0.002 0.000 0.279 203 N C -0.197 175.630 175.510 0.529 0.000 1.164 203 N CA -0.736 52.500 53.050 0.311 0.000 0.982 203 N CB 1.511 40.122 38.487 0.205 0.000 1.170 203 N HN 0.196 8.576 8.380 0.000 0.000 0.474 204 L N 2.352 123.877 121.223 0.504 0.000 2.319 204 L HA 0.232 4.571 4.340 -0.002 0.000 0.280 204 L C -1.082 175.871 176.870 0.139 0.000 1.099 204 L CA -0.327 54.703 54.840 0.317 0.000 0.828 204 L CB 0.421 42.631 42.059 0.252 0.000 1.150 204 L HN 0.394 8.624 8.230 0.000 0.000 0.442 205 L N 5.680 126.940 121.223 0.062 0.000 2.385 205 L HA 0.188 4.527 4.340 -0.002 0.000 0.285 205 L C 1.713 178.613 176.870 0.049 0.000 1.125 205 L CA 0.582 55.463 54.840 0.068 0.000 0.890 205 L CB 0.041 42.144 42.059 0.074 0.000 1.251 205 L HN 0.888 9.118 8.230 0.000 0.000 0.445 206 T N -1.121 113.463 114.554 0.051 0.000 2.759 206 T HA -0.252 4.097 4.350 -0.002 0.000 0.269 206 T C 1.584 176.309 174.700 0.041 0.000 1.042 206 T CA 1.457 63.584 62.100 0.044 0.000 1.140 206 T CB 0.023 68.917 68.868 0.044 0.000 0.864 206 T HN 0.439 8.679 8.240 0.000 0.000 0.455 207 E N 1.647 121.867 120.200 0.034 0.000 2.031 207 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 207 E C 2.177 178.792 176.600 0.025 0.000 0.994 207 E CA 1.563 57.977 56.400 0.023 0.000 0.800 207 E CB -0.309 29.396 29.700 0.008 0.000 0.752 207 E HN 0.695 9.055 8.360 0.000 0.000 0.447 208 E N 0.051 120.267 120.200 0.026 0.000 2.158 208 E HA 0.016 4.365 4.350 -0.002 0.000 0.191 208 E C 0.468 177.196 176.600 0.213 0.000 0.982 208 E CA 0.788 57.195 56.400 0.012 0.000 0.823 208 E CB 0.071 29.672 29.700 -0.165 0.000 0.766 208 E HN 0.235 8.595 8.360 0.000 0.000 0.468 209 S N 0.517 116.363 115.700 0.244 0.000 2.652 209 S HA 0.153 4.622 4.470 -0.002 0.000 0.270 209 S C 0.324 174.979 174.600 0.093 0.000 1.243 209 S CA -0.809 57.505 58.200 0.190 0.000 0.999 209 S CB 1.080 64.282 63.200 0.002 0.000 0.973 209 S HN -0.060 8.250 8.310 0.000 0.000 0.544 210 D N -0.300 120.137 120.400 0.062 0.000 2.347 210 D HA 0.082 4.721 4.640 -0.002 0.000 0.213 210 D C 0.110 176.436 176.300 0.044 0.000 0.985 210 D CA 0.254 54.288 54.000 0.055 0.000 0.879 210 D CB -0.159 40.678 40.800 0.061 0.000 0.919 210 D HN 0.277 8.647 8.370 0.000 0.000 0.526 211 L N 1.721 122.966 121.223 0.036 0.000 2.265 211 L HA 0.162 4.501 4.340 -0.002 0.000 0.288 211 L C 0.669 177.560 176.870 0.035 0.000 1.058 211 L CA -0.145 54.718 54.840 0.038 0.000 0.809 211 L CB 1.045 43.133 42.059 0.048 0.000 1.179 211 L HN -0.361 7.869 8.230 0.000 0.000 0.429 212 K N 6.155 126.574 120.400 0.032 0.000 2.410 212 K HA 0.376 4.695 4.320 -0.002 0.000 0.200 212 K C -0.448 176.172 176.600 0.034 0.000 1.023 212 K CA 0.303 56.608 56.287 0.031 0.000 1.149 212 K CB 0.185 32.699 32.500 0.023 0.000 0.859 212 K HN 0.522 8.772 8.250 0.000 0.000 0.514 213 I N 2.369 122.963 120.570 0.039 0.000 2.447 213 I HA 0.221 4.390 4.170 -0.002 0.000 0.287 213 I C -2.516 173.640 176.117 0.065 0.000 1.023 213 I CA -2.447 58.878 61.300 0.042 0.000 1.083 213 I CB 2.124 40.139 38.000 0.026 0.000 1.245 213 I HN -0.249 7.961 8.210 0.000 0.000 0.434 214 P HA 0.088 4.508 4.420 0.000 0.000 0.265 214 P C -0.180 177.190 177.300 0.117 0.000 1.187 214 P CA 0.012 63.178 63.100 0.110 0.000 0.766 214 P CB 0.533 32.292 31.700 0.100 0.000 0.820 215 L N 2.476 123.793 121.223 0.157 0.000 2.468 215 L HA 0.278 4.617 4.340 -0.002 0.000 0.253 215 L C 1.124 178.071 176.870 0.128 0.000 1.237 215 L CA 0.319 55.249 54.840 0.150 0.000 0.823 215 L CB -0.005 42.149 42.059 0.159 0.000 1.124 215 L HN 0.502 8.732 8.230 0.000 0.000 0.504 216 K N -0.441 120.058 120.400 0.166 0.000 2.556 216 K HA 0.340 4.659 4.320 -0.002 0.000 0.274 216 K C -1.719 174.940 176.600 0.099 0.000 0.966 216 K CA -0.905 55.471 56.287 0.148 0.000 0.865 216 K CB 1.288 33.904 32.500 0.193 0.000 1.444 216 K HN 0.641 8.891 8.250 0.000 0.000 0.433 217 N N 1.337 120.023 118.700 -0.024 0.000 2.499 217 N HA 0.091 4.830 4.740 -0.002 0.000 0.281 217 N C -0.957 174.409 175.510 -0.240 0.000 1.098 217 N CA -0.983 51.969 53.050 -0.162 0.000 0.979 217 N CB 1.647 40.078 38.487 -0.095 0.000 1.121 217 N HN 0.468 8.848 8.380 0.000 0.000 0.466 218 K N 1.658 121.748 120.400 -0.515 0.000 2.363 218 K HA 0.067 4.386 4.320 -0.002 0.000 0.289 218 K C -0.640 175.785 176.600 -0.291 0.000 1.063 218 K CA -0.009 55.901 56.287 -0.630 0.000 0.967 218 K CB 0.291 32.187 32.500 -1.006 0.000 0.987 218 K HN 0.662 8.912 8.250 0.000 0.000 0.473 219 S N 2.036 117.638 115.700 -0.163 0.000 2.865 219 S HA 0.087 4.556 4.470 -0.002 0.000 0.240 219 S C -0.426 174.152 174.600 -0.037 0.000 0.795 219 S CA -0.268 57.882 58.200 -0.085 0.000 1.073 219 S CB 0.604 63.772 63.200 -0.053 0.000 1.393 219 S HN 0.747 9.057 8.310 0.000 0.000 0.491 220 S N 0.194 115.877 115.700 -0.028 0.000 7.281 220 S HA 0.102 4.571 4.470 -0.002 0.000 0.048 220 S C 0.178 174.816 174.600 0.063 0.000 1.495 220 S CA 0.843 59.055 58.200 0.020 0.000 1.013 220 S CB -0.244 62.980 63.200 0.041 0.000 1.073 220 S HN 0.288 8.598 8.310 0.000 0.000 0.541 221 T N 0.369 115.010 114.554 0.144 0.000 4.641 221 T HA 0.334 4.683 4.350 -0.002 0.000 0.296 221 T C -0.527 174.353 174.700 0.300 0.000 0.966 221 T CA 0.397 62.689 62.100 0.320 0.000 0.574 221 T CB -0.318 68.679 68.868 0.215 0.000 0.950 221 T HN 1.015 9.255 8.240 0.000 0.000 0.697 222 A N 1.681 124.604 122.820 0.171 0.000 2.304 222 A HA 0.737 5.056 4.320 -0.002 0.000 0.323 222 A C 0.512 178.169 177.584 0.122 0.000 1.195 222 A CA -0.113 52.006 52.037 0.136 0.000 0.826 222 A CB 0.843 19.892 19.000 0.081 0.000 1.184 222 A HN 0.202 8.352 8.150 0.000 0.000 0.496 223 T N 1.018 115.653 114.554 0.135 0.000 2.779 223 T HA 0.153 4.502 4.350 -0.002 0.000 0.348 223 T C 0.630 175.359 174.700 0.048 0.000 1.090 223 T CA 1.162 63.321 62.100 0.097 0.000 1.111 223 T CB 0.053 68.977 68.868 0.094 0.000 1.026 223 T HN 0.992 9.232 8.240 0.000 0.000 0.547 224 S N 0.917 116.632 115.700 0.025 0.000 2.578 224 S HA 0.518 4.987 4.470 -0.002 0.000 0.301 224 S C -0.466 174.147 174.600 0.021 0.000 1.091 224 S CA -0.835 57.373 58.200 0.014 0.000 1.032 224 S CB 1.572 64.769 63.200 -0.005 0.000 1.064 224 S HN 0.828 9.138 8.310 0.000 0.000 0.508 225 E N 1.069 121.281 120.200 0.021 0.000 2.869 225 E HA 0.615 4.964 4.350 -0.002 0.000 0.258 225 E C -0.644 175.971 176.600 0.025 0.000 1.354 225 E CA 0.576 56.990 56.400 0.025 0.000 1.065 225 E CB 0.414 30.128 29.700 0.023 0.000 1.215 225 E HN 0.798 9.158 8.360 0.000 0.000 0.659 226 T N -1.372 113.198 114.554 0.027 0.000 0.541 226 T HA -0.083 4.266 4.350 -0.002 0.000 0.774 226 T C -0.448 174.274 174.700 0.036 0.000 0.992 226 T CA 0.326 62.443 62.100 0.029 0.000 4.077 226 T CB -0.800 68.082 68.868 0.024 0.000 2.303 226 T HN 0.299 8.539 8.240 0.000 0.000 0.398 227 V N 1.179 121.117 119.914 0.039 0.000 2.737 227 V HA 0.515 4.634 4.120 -0.002 0.000 0.320 227 V C 1.594 177.718 176.094 0.050 0.000 1.174 227 V CA 0.239 62.568 62.300 0.049 0.000 1.355 227 V CB 0.341 32.196 31.823 0.054 0.000 1.558 227 V HN 1.262 9.452 8.190 0.000 0.000 0.618 228 A N 0.746 123.593 122.820 0.046 0.000 2.292 228 A HA 0.155 4.474 4.320 -0.002 0.000 0.209 228 A C 0.999 178.614 177.584 0.053 0.000 1.209 228 A CA 1.199 53.262 52.037 0.043 0.000 0.746 228 A CB -0.382 18.639 19.000 0.036 0.000 0.764 228 A HN 1.406 9.556 8.150 0.000 0.000 0.492 229 S N -2.724 113.016 115.700 0.066 0.000 2.859 229 S HA -0.128 4.341 4.470 -0.002 0.000 0.857 229 S C 0.170 174.830 174.600 0.100 0.000 0.890 229 S CA 0.248 58.495 58.200 0.078 0.000 1.462 229 S CB -1.241 62.000 63.200 0.069 0.000 1.049 229 S HN 0.826 9.136 8.310 0.000 0.000 0.232 230 S N 4.779 120.541 115.700 0.104 0.000 2.618 230 S HA 0.176 4.645 4.470 -0.002 0.000 0.242 230 S C 1.285 175.949 174.600 0.107 0.000 0.972 230 S CA -0.428 57.866 58.200 0.157 0.000 1.004 230 S CB 0.125 63.355 63.200 0.051 0.000 0.778 230 S HN 0.603 8.913 8.310 0.000 0.000 0.459 231 K N 1.066 121.491 120.400 0.041 0.000 2.487 231 K HA 0.169 4.488 4.320 -0.002 0.000 0.192 231 K C 1.673 178.232 176.600 -0.069 0.000 1.027 231 K CA 0.366 56.615 56.287 -0.064 0.000 1.054 231 K CB 0.029 32.531 32.500 0.002 0.000 0.824 231 K HN 0.347 8.597 8.250 0.000 0.000 0.510 232 A N 0.097 122.886 122.820 -0.052 0.000 2.208 232 A HA 0.040 4.359 4.320 -0.002 0.000 0.209 232 A C 1.116 178.447 177.584 -0.422 0.000 1.161 232 A CA 0.681 52.564 52.037 -0.256 0.000 0.782 232 A CB -0.200 18.572 19.000 -0.380 0.000 0.816 232 A HN 0.201 8.351 8.150 0.000 0.000 0.477 233 F N -1.859 118.026 119.950 -0.108 0.000 2.784 233 F HA 0.335 4.861 4.527 -0.002 0.000 0.323 233 F C 0.646 176.416 175.800 -0.051 0.000 1.085 233 F CA -0.452 57.495 58.000 -0.088 0.000 1.196 233 F CB 0.152 39.092 39.000 -0.100 0.000 1.053 233 F HN -0.032 8.268 8.300 0.000 0.000 0.578 234 M N 3.862 123.430 119.600 -0.053 0.000 2.228 234 M HA 0.171 4.650 4.480 -0.002 0.000 0.351 234 M C -2.374 173.920 176.300 -0.010 0.000 1.233 234 M CA -2.547 52.573 55.300 -0.300 0.000 1.129 234 M CB -0.284 31.662 32.600 -1.090 0.000 1.604 234 M HN -0.182 8.108 8.290 0.000 0.000 0.457 235 P HA 0.002 4.422 4.420 0.000 0.000 0.270 235 P C -0.113 177.339 177.300 0.253 0.000 1.242 235 P CA -0.026 63.112 63.100 0.063 0.000 0.768 235 P CB 0.270 31.654 31.700 -0.527 0.000 0.820 236 S N 3.327 119.205 115.700 0.297 0.000 3.074 236 S HA -0.053 4.416 4.470 -0.002 0.000 0.359 236 S C 1.476 176.178 174.600 0.170 0.000 1.207 236 S CA 0.360 58.665 58.200 0.176 0.000 1.061 236 S CB -0.602 62.619 63.200 0.035 0.000 0.769 236 S HN 0.599 8.909 8.310 0.000 0.000 0.512 237 T N 2.237 116.926 114.554 0.225 0.000 3.284 237 T HA 0.081 4.430 4.350 -0.002 0.000 0.252 237 T C 1.175 175.928 174.700 0.088 0.000 1.144 237 T CA 0.622 62.841 62.100 0.199 0.000 1.021 237 T CB -0.173 68.869 68.868 0.290 0.000 0.984 237 T HN 0.582 8.822 8.240 0.000 0.000 0.545 238 T N 0.509 115.064 114.554 0.001 0.000 2.999 238 T HA 0.458 4.807 4.350 -0.002 0.000 0.247 238 T C 2.139 176.752 174.700 -0.144 0.000 1.012 238 T CA 0.299 62.376 62.100 -0.040 0.000 1.048 238 T CB -0.039 68.813 68.868 -0.026 0.000 1.020 238 T HN 0.490 8.730 8.240 0.000 0.000 0.478 239 A N 0.595 123.211 122.820 -0.339 0.000 2.238 239 A HA 0.334 4.653 4.320 -0.002 0.000 0.210 239 A C -0.024 177.160 177.584 -0.668 0.000 1.179 239 A CA 0.173 51.866 52.037 -0.572 0.000 0.827 239 A CB -0.290 18.196 19.000 -0.857 0.000 0.856 239 A HN 0.631 8.781 8.150 0.000 0.000 0.488 240 Y N -0.753 119.516 120.300 -0.052 0.000 2.520 240 Y HA 0.338 4.887 4.550 -0.002 0.000 0.339 240 Y C -2.955 172.841 175.900 -0.174 0.000 1.113 240 Y CA -2.407 55.617 58.100 -0.128 0.000 1.255 240 Y CB 0.462 38.807 38.460 -0.191 0.000 1.099 240 Y HN 0.056 8.336 8.280 0.000 0.000 0.628 241 P HA 0.114 4.534 4.420 0.000 0.000 0.274 241 P C -0.380 176.838 177.300 -0.137 0.000 1.260 241 P CA 0.041 63.131 63.100 -0.016 0.000 0.793 241 P CB 0.920 32.642 31.700 0.038 0.000 1.048 242 F N -0.803 119.164 119.950 0.027 0.000 2.403 242 F HA 0.245 4.771 4.527 -0.002 0.000 0.326 242 F C 1.460 177.270 175.800 0.016 0.000 1.099 242 F CA -0.527 57.484 58.000 0.017 0.000 1.036 242 F CB 0.084 39.088 39.000 0.007 0.000 1.336 242 F HN 0.237 8.537 8.300 0.000 0.000 0.497 243 N N 1.914 120.783 118.700 0.283 0.000 1.754 243 N HA -0.164 4.575 4.740 -0.002 0.000 0.295 243 N C -1.293 174.280 175.510 0.105 0.000 1.315 243 N CA 0.877 54.020 53.050 0.155 0.000 0.950 243 N CB -0.493 38.075 38.487 0.136 0.000 1.311 243 N HN 0.661 9.041 8.380 0.000 0.000 0.479 244 T N 1.238 115.841 114.554 0.081 0.000 2.977 244 T HA 0.172 4.521 4.350 -0.002 0.000 0.345 244 T C -0.007 174.723 174.700 0.051 0.000 1.562 244 T CA -0.703 61.433 62.100 0.060 0.000 1.090 244 T CB 1.479 70.384 68.868 0.061 0.000 1.383 244 T HN 0.249 8.489 8.240 0.000 0.000 0.484 245 T N 1.222 115.800 114.554 0.040 0.000 3.133 245 T HA 0.448 4.797 4.350 -0.002 0.000 0.329 245 T C 1.393 176.112 174.700 0.033 0.000 1.248 245 T CA 0.523 62.645 62.100 0.036 0.000 0.933 245 T CB -0.298 68.587 68.868 0.028 0.000 1.943 245 T HN 1.321 9.561 8.240 0.000 0.000 0.572 246 T N -1.260 113.310 114.554 0.028 0.000 8.916 246 T HA -0.253 4.096 4.350 -0.002 0.000 0.358 246 T C 0.796 175.513 174.700 0.028 0.000 1.831 246 T CA 1.615 63.730 62.100 0.025 0.000 2.710 246 T CB -1.056 67.825 68.868 0.022 0.000 2.731 246 T HN 0.543 8.783 8.240 0.000 0.000 1.221 247 R N 0.803 121.324 120.500 0.034 0.000 2.544 247 R HA 0.273 4.612 4.340 -0.002 0.000 0.426 247 R C -0.136 176.195 176.300 0.051 0.000 0.943 247 R CA 0.171 56.294 56.100 0.039 0.000 1.162 247 R CB -0.095 30.227 30.300 0.036 0.000 1.588 247 R HN 0.641 8.911 8.270 0.000 0.000 0.563 248 D N 1.861 122.291 120.400 0.050 0.000 6.160 248 D HA -0.164 4.475 4.640 -0.002 0.000 0.233 248 D C 0.167 176.521 176.300 0.091 0.000 1.525 248 D CA 1.344 55.380 54.000 0.060 0.000 0.966 248 D CB 0.180 41.005 40.800 0.041 0.000 1.453 248 D HN 0.240 8.610 8.370 0.000 0.000 0.842 249 S N 3.070 118.849 115.700 0.132 0.000 4.158 249 S HA -0.455 4.014 4.470 -0.002 0.000 0.604 249 S C 1.089 175.813 174.600 0.206 0.000 1.867 249 S CA 1.536 59.884 58.200 0.247 0.000 4.249 249 S CB -1.391 62.005 63.200 0.326 0.000 0.204 249 S HN 1.055 9.365 8.310 0.000 0.000 0.457 250 E N 2.218 122.539 120.200 0.201 0.000 3.112 250 E HA -0.356 3.993 4.350 -0.002 0.000 0.272 250 E C -0.174 176.526 176.600 0.166 0.000 1.042 250 E CA 1.898 58.389 56.400 0.152 0.000 0.802 250 E CB -2.526 27.232 29.700 0.097 0.000 1.404 250 E HN 0.965 9.325 8.360 0.000 0.000 0.460 251 N N -0.442 118.370 118.700 0.187 0.000 2.696 251 N HA 0.352 5.091 4.740 -0.002 0.000 0.308 251 N C -1.196 174.223 175.510 -0.152 0.000 1.915 251 N CA -0.712 52.388 53.050 0.082 0.000 0.906 251 N CB 0.402 38.952 38.487 0.104 0.000 1.284 251 N HN 0.064 8.444 8.380 0.000 0.000 0.488 252 Y N 0.336 120.518 120.300 -0.196 0.000 2.545 252 Y HA 0.558 5.107 4.550 -0.001 0.000 0.348 252 Y C -0.416 175.202 175.900 -0.469 0.000 1.002 252 Y CA -0.924 56.978 58.100 -0.330 0.000 1.039 252 Y CB 2.164 40.460 38.460 -0.272 0.000 1.271 252 Y HN 0.116 8.396 8.280 0.000 0.000 0.467 253 I N 3.793 124.171 120.570 -0.319 0.000 2.439 253 I HA 0.265 4.434 4.170 -0.002 0.000 0.283 253 I C -1.093 174.853 176.117 -0.284 0.000 1.023 253 I CA -0.690 60.451 61.300 -0.265 0.000 1.100 253 I CB 0.821 38.788 38.000 -0.056 0.000 1.238 253 I HN 0.537 8.747 8.210 0.000 0.000 0.445 254 H N 4.721 123.814 119.070 0.038 0.000 2.467 254 H HA 0.747 5.302 4.556 -0.001 0.000 0.326 254 H C 0.195 175.516 175.328 -0.012 0.000 1.094 254 H CA -0.653 55.367 56.048 -0.046 0.000 1.253 254 H CB 1.971 31.704 29.762 -0.048 0.000 1.439 254 H HN 0.779 9.059 8.280 0.000 0.000 0.479 255 G N 0.993 109.742 108.800 -0.087 0.000 2.749 255 G HA2 0.589 4.548 3.960 -0.002 0.000 0.300 255 G HA3 0.589 4.548 3.960 -0.002 0.000 0.300 255 G C -1.317 173.442 174.900 -0.235 0.000 1.352 255 G CA -0.748 44.300 45.100 -0.087 0.000 0.789 255 G HN 0.489 8.779 8.290 0.000 0.000 0.509 256 I N 0.720 121.213 120.570 -0.128 0.000 2.500 256 I HA 0.319 4.488 4.170 -0.002 0.000 0.286 256 I C 0.143 176.105 176.117 -0.257 0.000 1.063 256 I CA -0.741 60.423 61.300 -0.226 0.000 1.062 256 I CB 1.670 39.556 38.000 -0.190 0.000 1.223 256 I HN 0.759 8.969 8.210 0.000 0.000 0.435 257 C N 3.684 122.801 119.300 -0.306 0.000 2.604 257 C HA 0.790 5.249 4.460 -0.002 0.000 0.416 257 C C -0.614 174.074 174.990 -0.503 0.000 1.566 257 C CA -0.923 58.022 59.018 -0.122 0.000 1.812 257 C CB 0.810 28.635 27.740 0.142 0.000 2.028 257 C HN 0.605 8.835 8.230 0.000 0.000 0.489 258 Y N -1.783 118.583 120.300 0.111 0.000 2.615 258 Y HA 0.597 5.146 4.550 -0.002 0.000 0.341 258 Y C -0.731 175.258 175.900 0.148 0.000 1.089 258 Y CA -0.845 57.322 58.100 0.112 0.000 1.049 258 Y CB 1.270 39.776 38.460 0.077 0.000 1.296 258 Y HN 0.807 9.087 8.280 0.000 0.000 0.470 259 Y N 2.489 122.894 120.300 0.174 0.000 2.391 259 Y HA 0.628 5.177 4.550 -0.002 0.000 0.341 259 Y C -1.105 174.889 175.900 0.157 0.000 0.965 259 Y CA -1.448 56.714 58.100 0.104 0.000 1.067 259 Y CB 1.630 40.036 38.460 -0.089 0.000 1.199 259 Y HN 0.702 8.982 8.280 0.000 0.000 0.450 260 M N 7.441 126.706 119.600 -0.558 0.000 2.101 260 M HA 0.287 4.766 4.480 -0.002 0.000 0.340 260 M C -0.288 175.674 176.300 -0.563 0.000 1.057 260 M CA -0.667 54.425 55.300 -0.347 0.000 0.984 260 M CB 0.817 33.304 32.600 -0.189 0.000 1.560 260 M HN 0.941 9.231 8.290 0.000 0.000 0.435 261 T N 1.923 116.367 114.554 -0.183 0.000 2.934 261 T HA 0.035 4.384 4.350 -0.002 0.000 0.321 261 T C 1.139 175.836 174.700 -0.005 0.000 1.080 261 T CA 0.022 62.111 62.100 -0.019 0.000 1.132 261 T CB 0.334 69.246 68.868 0.073 0.000 1.039 261 T HN 0.841 9.081 8.240 0.000 0.000 0.543 262 S N 3.356 119.149 115.700 0.155 0.000 2.380 262 S HA -0.179 4.290 4.470 -0.002 0.000 0.213 262 S C 1.780 176.517 174.600 0.228 0.000 1.037 262 S CA 1.247 59.559 58.200 0.187 0.000 1.034 262 S CB -1.142 62.203 63.200 0.242 0.000 1.022 262 S HN 0.956 9.266 8.310 0.000 0.000 0.418 263 Y N 2.784 123.105 120.300 0.036 0.000 2.062 263 Y HA 0.195 4.744 4.550 -0.002 0.000 0.272 263 Y C 1.204 177.122 175.900 0.031 0.000 1.117 263 Y CA 0.021 58.140 58.100 0.030 0.000 1.095 263 Y CB -1.782 36.698 38.460 0.034 0.000 0.985 263 Y HN 0.326 8.606 8.280 0.000 0.000 0.479 264 D N -0.106 120.063 120.400 -0.385 0.000 2.349 264 D HA 0.059 4.698 4.640 -0.002 0.000 0.239 264 D C 0.407 176.627 176.300 -0.133 0.000 1.315 264 D CA 0.110 53.918 54.000 -0.321 0.000 0.937 264 D CB 0.498 40.980 40.800 -0.530 0.000 1.133 264 D HN 0.256 8.626 8.370 0.000 0.000 0.489 265 R N 0.148 120.594 120.500 -0.089 0.000 2.629 265 R HA 0.250 4.589 4.340 -0.002 0.000 0.386 265 R C -0.561 175.717 176.300 -0.037 0.000 1.071 265 R CA -0.258 55.811 56.100 -0.052 0.000 1.104 265 R CB 0.051 30.326 30.300 -0.041 0.000 1.370 265 R HN 0.264 8.534 8.270 0.000 0.000 0.574 266 S N 0.054 115.745 115.700 -0.015 0.000 2.564 266 S HA 0.265 4.734 4.470 -0.002 0.000 0.278 266 S C 0.089 174.741 174.600 0.087 0.000 1.333 266 S CA -0.496 57.708 58.200 0.006 0.000 1.048 266 S CB 0.394 63.590 63.200 -0.006 0.000 0.900 266 S HN 0.293 8.603 8.310 0.000 0.000 0.505 267 L N 4.360 125.579 121.223 -0.006 0.000 2.326 267 L HA 0.471 4.810 4.340 -0.002 0.000 0.278 267 L C -0.827 176.062 176.870 0.031 0.000 1.092 267 L CA -0.397 54.492 54.840 0.082 0.000 0.810 267 L CB 0.491 42.555 42.059 0.007 0.000 1.153 267 L HN 0.636 8.866 8.230 0.000 0.000 0.439 268 F N 3.673 123.708 119.950 0.141 0.000 2.449 268 F HA 0.384 4.910 4.527 -0.002 0.000 0.342 268 F C -1.922 173.915 175.800 0.062 0.000 1.127 268 F CA -2.110 55.939 58.000 0.083 0.000 0.975 268 F CB 1.866 40.878 39.000 0.021 0.000 1.146 268 F HN 0.278 8.578 8.300 0.000 0.000 0.444 269 P HA 0.196 4.616 4.420 0.000 0.000 0.276 269 P C -1.202 176.026 177.300 -0.120 0.000 1.235 269 P CA -0.166 62.863 63.100 -0.118 0.000 0.772 269 P CB 1.039 32.684 31.700 -0.091 0.000 0.871 270 L N 0.416 121.525 121.223 -0.190 0.000 2.388 270 L HA 0.495 4.834 4.340 -0.002 0.000 0.267 270 L C -0.043 176.782 176.870 -0.075 0.000 0.995 270 L CA -1.021 53.768 54.840 -0.084 0.000 0.864 270 L CB 0.740 42.792 42.059 -0.011 0.000 1.216 270 L HN 0.089 8.319 8.230 0.000 0.000 0.430 271 N N 3.128 121.772 118.700 -0.093 0.000 2.219 271 N HA 0.037 4.776 4.740 -0.002 0.000 0.263 271 N C -0.578 174.846 175.510 -0.143 0.000 1.269 271 N CA 0.731 53.705 53.050 -0.127 0.000 0.831 271 N CB 1.544 39.968 38.487 -0.105 0.000 1.059 271 N HN 0.714 9.094 8.380 0.000 0.000 0.475 272 I N 0.640 121.031 120.570 -0.298 0.000 2.646 272 I HA 0.445 4.614 4.170 -0.002 0.000 0.299 272 I C -0.695 175.141 176.117 -0.468 0.000 1.036 272 I CA -0.357 60.638 61.300 -0.509 0.000 1.074 272 I CB 1.844 39.378 38.000 -0.775 0.000 1.258 272 I HN 0.533 8.743 8.210 0.000 0.000 0.430 273 S N 6.858 122.300 115.700 -0.430 0.000 2.562 273 S HA 0.661 5.130 4.470 -0.002 0.000 0.274 273 S C -1.112 173.297 174.600 -0.320 0.000 1.160 273 S CA -0.773 57.293 58.200 -0.223 0.000 0.933 273 S CB 0.651 63.892 63.200 0.068 0.000 1.100 273 S HN 0.563 8.873 8.310 0.000 0.000 0.468 274 I N 4.183 124.541 120.570 -0.354 0.000 2.354 274 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 274 I C 1.312 177.106 176.117 -0.538 0.000 0.989 274 I CA -0.901 60.055 61.300 -0.574 0.000 1.188 274 I CB 1.452 39.021 38.000 -0.718 0.000 1.342 274 I HN 0.622 8.832 8.210 0.000 0.000 0.457 275 M N 4.973 124.196 119.600 -0.629 0.000 2.085 275 M HA 0.171 4.650 4.480 -0.002 0.000 0.258 275 M C 0.428 176.254 176.300 -0.790 0.000 1.089 275 M CA 1.313 56.112 55.300 -0.836 0.000 1.123 275 M CB 0.047 32.251 32.600 -0.659 0.000 1.284 275 M HN 0.513 8.803 8.290 0.000 0.000 0.421 276 L N 1.949 122.777 121.223 -0.658 0.000 1.990 276 L HA -0.173 4.166 4.340 -0.002 0.000 0.618 276 L C -0.780 175.782 176.870 -0.513 0.000 1.001 276 L CA -0.494 53.975 54.840 -0.619 0.000 1.310 276 L CB -1.295 40.264 42.059 -0.832 0.000 2.076 276 L HN 0.638 8.868 8.230 0.000 0.000 1.017 277 N N 0.580 119.031 118.700 -0.416 0.000 2.641 277 N HA -0.171 4.568 4.740 -0.002 0.000 0.267 277 N C 0.898 176.029 175.510 -0.633 0.000 1.087 277 N CA 1.285 53.950 53.050 -0.641 0.000 0.731 277 N CB -0.453 37.481 38.487 -0.922 0.000 0.886 277 N HN 0.757 9.137 8.380 0.000 0.000 0.547 278 S N 0.562 116.091 115.700 -0.285 0.000 2.335 278 S HA -0.016 4.453 4.470 -0.002 0.000 0.217 278 S C 0.686 175.315 174.600 0.049 0.000 1.032 278 S CA 1.488 59.600 58.200 -0.147 0.000 0.985 278 S CB 0.303 63.469 63.200 -0.058 0.000 0.896 278 S HN 0.708 9.018 8.310 0.000 0.000 0.445 279 R N 0.112 120.802 120.500 0.318 0.000 2.979 279 R HA 0.186 4.525 4.340 -0.002 0.000 0.245 279 R C -1.123 175.405 176.300 0.381 0.000 1.104 279 R CA -0.564 55.825 56.100 0.482 0.000 1.056 279 R CB -0.086 30.345 30.300 0.220 0.000 1.265 279 R HN 0.294 8.564 8.270 0.000 0.000 0.470 280 M N 2.994 122.672 119.600 0.131 0.000 2.922 280 M HA 0.166 4.645 4.480 -0.002 0.000 0.294 280 M C 0.443 176.663 176.300 -0.134 0.000 1.556 280 M CA -0.091 55.143 55.300 -0.111 0.000 1.568 280 M CB -0.028 32.323 32.600 -0.415 0.000 1.462 280 M HN 0.626 8.916 8.290 0.000 0.000 0.489 281 I N 1.889 122.339 120.570 -0.199 0.000 3.492 281 I HA -0.015 4.155 4.170 -0.002 0.000 0.305 281 I C -0.423 175.552 176.117 -0.237 0.000 1.256 281 I CA 0.655 61.809 61.300 -0.244 0.000 1.244 281 I CB -0.470 37.298 38.000 -0.387 0.000 1.001 281 I HN 0.708 8.918 8.210 0.000 0.000 0.536 282 S N -1.900 113.678 115.700 -0.203 0.000 2.580 282 S HA 0.092 4.561 4.470 -0.002 0.000 0.281 282 S C 0.608 175.128 174.600 -0.133 0.000 1.129 282 S CA -0.179 57.928 58.200 -0.155 0.000 0.862 282 S CB 1.324 64.429 63.200 -0.157 0.000 1.090 282 S HN 0.033 8.343 8.310 0.000 0.000 0.451 283 S N 1.697 117.335 115.700 -0.102 0.000 2.407 283 S HA -0.186 4.284 4.470 -0.002 0.000 0.235 283 S C 1.020 175.564 174.600 -0.094 0.000 1.036 283 S CA 2.037 60.181 58.200 -0.093 0.000 1.013 283 S CB -0.568 62.592 63.200 -0.067 0.000 0.820 283 S HN 0.781 9.091 8.310 0.000 0.000 0.476 284 N N 0.303 118.956 118.700 -0.078 0.000 2.558 284 N HA 0.196 4.935 4.740 -0.002 0.000 0.281 284 N C -0.924 174.559 175.510 -0.044 0.000 1.219 284 N CA -0.393 52.625 53.050 -0.053 0.000 0.942 284 N CB 0.667 39.140 38.487 -0.024 0.000 1.241 284 N HN 0.097 8.477 8.380 0.000 0.000 0.511 285 V N 1.108 120.968 119.914 -0.091 0.000 2.334 285 V HA 0.420 4.539 4.120 -0.002 0.000 0.281 285 V C 0.662 176.675 176.094 -0.135 0.000 1.016 285 V CA -0.423 61.845 62.300 -0.053 0.000 0.832 285 V CB 1.068 32.844 31.823 -0.079 0.000 0.999 285 V HN 0.474 8.664 8.190 0.000 0.000 0.439 286 A N 4.575 127.355 122.820 -0.067 0.000 1.909 286 A HA 0.399 4.718 4.320 -0.002 0.000 0.209 286 A C 0.410 177.815 177.584 -0.299 0.000 1.247 286 A CA 0.833 52.655 52.037 -0.359 0.000 0.660 286 A CB 0.192 18.902 19.000 -0.484 0.000 0.910 286 A HN 0.646 8.796 8.150 0.000 0.000 0.465 287 Y N -2.247 118.312 120.300 0.430 0.000 2.633 287 Y HA 0.737 5.286 4.550 -0.002 0.000 0.339 287 Y C 0.053 176.253 175.900 0.500 0.000 1.045 287 Y CA -0.765 57.639 58.100 0.507 0.000 1.098 287 Y CB 1.677 40.373 38.460 0.392 0.000 1.296 287 Y HN 0.357 8.637 8.280 0.000 0.000 0.494 288 A N 0.983 124.090 122.820 0.478 0.000 2.594 288 A HA 0.832 5.151 4.320 -0.002 0.000 0.296 288 A C -1.944 175.609 177.584 -0.051 0.000 1.061 288 A CA -0.587 51.531 52.037 0.136 0.000 0.689 288 A CB 1.103 20.171 19.000 0.113 0.000 1.280 288 A HN 0.644 8.794 8.150 0.000 0.000 0.406 289 I N 1.217 121.673 120.570 -0.191 0.000 2.548 289 I HA 0.397 4.566 4.170 -0.002 0.000 0.287 289 I C -0.542 175.288 176.117 -0.479 0.000 1.103 289 I CA -0.227 60.872 61.300 -0.336 0.000 1.049 289 I CB 2.224 40.134 38.000 -0.150 0.000 1.232 289 I HN 0.770 8.980 8.210 0.000 0.000 0.429 290 Q N 6.591 126.036 119.800 -0.592 0.000 2.339 290 Q HA 0.500 4.839 4.340 -0.002 0.000 0.268 290 Q C -1.653 173.966 176.000 -0.635 0.000 1.027 290 Q CA -0.611 54.898 55.803 -0.490 0.000 0.759 290 Q CB 1.409 29.945 28.738 -0.337 0.000 1.244 290 Q HN 0.474 8.744 8.270 0.000 0.000 0.464 291 F N 1.858 121.593 119.950 -0.358 0.000 2.382 291 F HA 0.365 4.891 4.527 -0.002 0.000 0.331 291 F C 0.528 175.969 175.800 -0.598 0.000 1.121 291 F CA -0.194 57.451 58.000 -0.591 0.000 1.183 291 F CB 1.052 39.624 39.000 -0.715 0.000 1.207 291 F HN 0.512 8.812 8.300 0.000 0.000 0.555 292 E N 2.590 122.409 120.200 -0.635 0.000 2.499 292 E HA 0.098 4.447 4.350 -0.002 0.000 0.327 292 E C -1.763 174.613 176.600 -0.373 0.000 0.929 292 E CA -0.437 55.744 56.400 -0.366 0.000 0.788 292 E CB 0.766 30.361 29.700 -0.175 0.000 1.452 292 E HN 0.515 8.875 8.360 0.000 0.000 0.387 293 W N 2.409 123.713 121.300 0.006 0.000 2.316 293 W HA 0.388 5.047 4.660 -0.002 0.000 0.321 293 W C 0.358 176.884 176.519 0.011 0.000 1.203 293 W CA -0.553 56.790 57.345 -0.003 0.000 1.214 293 W CB 1.321 30.805 29.460 0.041 0.000 1.169 293 W HN 0.484 8.664 8.180 0.000 0.000 0.561 294 N N 2.576 121.388 118.700 0.186 0.000 2.519 294 N HA 0.309 5.048 4.740 -0.002 0.000 0.291 294 N C -2.103 173.446 175.510 0.066 0.000 1.107 294 N CA -0.510 52.604 53.050 0.107 0.000 0.904 294 N CB 1.165 39.668 38.487 0.027 0.000 1.500 294 N HN 0.252 8.632 8.380 0.000 0.000 0.510 295 L N 3.191 124.457 121.223 0.070 0.000 2.343 295 L HA 0.678 5.017 4.340 -0.002 0.000 0.275 295 L C -0.585 176.281 176.870 -0.007 0.000 1.056 295 L CA -0.058 54.767 54.840 -0.025 0.000 0.804 295 L CB 1.014 42.991 42.059 -0.136 0.000 1.203 295 L HN 0.781 9.011 8.230 0.000 0.000 0.440 296 N N 3.504 122.196 118.700 -0.013 0.000 2.926 296 N HA 0.317 5.056 4.740 -0.002 0.000 0.201 296 N C -1.090 174.430 175.510 0.017 0.000 1.419 296 N CA 0.547 53.598 53.050 0.002 0.000 0.838 296 N CB 0.809 39.292 38.487 -0.007 0.000 1.534 296 N HN 0.837 9.217 8.380 0.000 0.000 0.569 297 A N 0.604 123.452 122.820 0.045 0.000 3.411 297 A HA 0.774 5.093 4.320 -0.002 0.000 0.197 297 A C -0.221 177.406 177.584 0.071 0.000 1.630 297 A CA 0.173 52.257 52.037 0.077 0.000 1.807 297 A CB 0.086 19.199 19.000 0.187 0.000 1.519 297 A HN 0.556 8.706 8.150 0.000 0.000 0.502 298 S N -0.073 115.695 115.700 0.115 0.000 2.548 298 S HA 0.525 4.994 4.470 -0.002 0.000 0.168 298 S C -1.377 173.299 174.600 0.127 0.000 1.068 298 S CA -0.359 57.895 58.200 0.090 0.000 1.129 298 S CB 0.604 63.840 63.200 0.061 0.000 1.435 298 S HN 0.625 8.935 8.310 0.000 0.000 0.410 299 E N -0.445 119.819 120.200 0.105 0.000 6.122 299 E HA -0.088 4.261 4.350 -0.002 0.000 0.189 299 E C -0.616 176.042 176.600 0.097 0.000 1.091 299 E CA 0.298 56.759 56.400 0.101 0.000 1.400 299 E CB -1.350 28.423 29.700 0.121 0.000 0.966 299 E HN 0.684 9.044 8.360 0.000 0.000 0.345 300 S N 0.957 116.610 115.700 -0.078 0.000 2.713 300 S HA 0.598 5.067 4.470 -0.002 0.000 0.283 300 S C -2.359 172.136 174.600 -0.176 0.000 1.161 300 S CA -1.496 56.456 58.200 -0.412 0.000 0.999 300 S CB 0.951 63.807 63.200 -0.574 0.000 1.039 300 S HN 0.007 8.317 8.310 0.000 0.000 0.548 301 P HA -0.117 4.303 4.420 0.000 0.000 0.207 301 P C -0.963 176.392 177.300 0.093 0.000 0.945 301 P CA 0.749 63.938 63.100 0.150 0.000 1.033 301 P CB -0.318 31.520 31.700 0.229 0.000 1.023 302 E N 2.734 122.989 120.200 0.093 0.000 1.861 302 E HA 0.351 4.700 4.350 -0.002 0.000 0.263 302 E C 0.419 176.983 176.600 -0.061 0.000 1.137 302 E CA 0.034 56.442 56.400 0.012 0.000 0.944 302 E CB -0.165 29.551 29.700 0.027 0.000 1.092 302 E HN 0.215 8.575 8.360 0.000 0.000 0.420 303 S N 3.600 119.271 115.700 -0.048 0.000 6.217 303 S HA 0.145 4.614 4.470 -0.002 0.000 0.134 303 S C -0.257 174.321 174.600 -0.038 0.000 1.451 303 S CA 0.244 58.400 58.200 -0.073 0.000 0.925 303 S CB -0.380 62.740 63.200 -0.133 0.000 1.722 303 S HN 0.516 8.826 8.310 0.000 0.000 0.574 304 N N -0.421 118.266 118.700 -0.023 0.000 2.251 304 N HA 0.021 4.760 4.740 -0.002 0.000 0.323 304 N C 1.110 176.624 175.510 0.007 0.000 0.966 304 N CA 0.741 53.783 53.050 -0.013 0.000 0.656 304 N CB -0.364 38.108 38.487 -0.026 0.000 2.147 304 N HN 0.389 8.769 8.380 0.000 0.000 0.877 305 I N 2.900 123.477 120.570 0.012 0.000 2.358 305 I HA -0.169 4.000 4.170 -0.002 0.000 0.257 305 I C 1.279 177.433 176.117 0.062 0.000 1.123 305 I CA 1.158 62.476 61.300 0.029 0.000 1.393 305 I CB -1.763 36.259 38.000 0.037 0.000 1.073 305 I HN 0.233 8.443 8.210 0.000 0.000 0.437 306 A N 0.905 123.786 122.820 0.102 0.000 2.532 306 A HA -0.019 4.300 4.320 -0.002 0.000 0.269 306 A C 1.432 179.073 177.584 0.096 0.000 1.079 306 A CA 0.746 52.894 52.037 0.185 0.000 0.800 306 A CB -0.424 18.697 19.000 0.201 0.000 1.000 306 A HN 0.368 8.518 8.150 0.000 0.000 0.522 307 T N 2.422 117.040 114.554 0.107 0.000 3.100 307 T HA 0.235 4.584 4.350 -0.002 0.000 0.253 307 T C 0.581 175.294 174.700 0.022 0.000 1.118 307 T CA 0.593 62.713 62.100 0.034 0.000 1.058 307 T CB -0.877 68.006 68.868 0.025 0.000 0.953 307 T HN 1.078 9.318 8.240 0.000 0.000 0.515 308 L N 1.723 123.046 121.223 0.166 0.000 2.768 308 L HA -0.168 4.171 4.340 -0.002 0.000 0.566 308 L C -1.312 175.646 176.870 0.148 0.000 1.001 308 L CA 0.106 55.016 54.840 0.116 0.000 1.287 308 L CB -0.443 41.380 42.059 -0.393 0.000 1.674 308 L HN 0.157 8.387 8.230 0.000 0.000 0.827 309 T N 3.390 118.175 114.554 0.386 0.000 3.170 309 T HA 0.426 4.775 4.350 -0.002 0.000 0.315 309 T C -0.109 174.699 174.700 0.180 0.000 0.967 309 T CA 0.063 62.252 62.100 0.148 0.000 1.024 309 T CB 1.272 70.182 68.868 0.070 0.000 1.018 309 T HN 0.825 9.065 8.240 0.000 0.000 0.449 310 T N 1.064 115.604 114.554 -0.023 0.000 2.884 310 T HA 0.499 4.848 4.350 -0.002 0.000 0.298 310 T C 0.766 175.477 174.700 0.019 0.000 0.998 310 T CA -0.732 61.341 62.100 -0.046 0.000 1.124 310 T CB 0.609 69.216 68.868 -0.436 0.000 0.931 310 T HN 0.577 8.817 8.240 0.000 0.000 0.531 311 S N 3.099 118.861 115.700 0.103 0.000 2.580 311 S HA 0.380 4.849 4.470 -0.002 0.000 0.274 311 S C -2.645 171.988 174.600 0.056 0.000 1.329 311 S CA -1.288 56.975 58.200 0.106 0.000 1.036 311 S CB -0.172 63.142 63.200 0.189 0.000 0.919 311 S HN 0.620 8.930 8.310 0.000 0.000 0.515 312 P HA 0.145 4.565 4.420 0.000 0.000 0.262 312 P C -1.026 176.048 177.300 -0.377 0.000 1.182 312 P CA 0.135 63.087 63.100 -0.247 0.000 0.761 312 P CB 0.032 31.615 31.700 -0.196 0.000 0.795 313 F N 4.921 124.627 119.950 -0.406 0.000 2.458 313 F HA 0.548 5.074 4.527 -0.001 0.000 0.336 313 F C -1.145 174.526 175.800 -0.214 0.000 1.114 313 F CA -1.308 56.481 58.000 -0.352 0.000 0.987 313 F CB 0.634 39.646 39.000 0.020 0.000 1.130 313 F HN 0.142 8.442 8.300 0.000 0.000 0.458 314 F N 7.663 127.263 119.950 -0.585 0.000 2.420 314 F HA 0.565 5.091 4.527 -0.001 0.000 0.342 314 F C -0.509 174.967 175.800 -0.539 0.000 1.113 314 F CA -0.927 56.833 58.000 -0.401 0.000 1.059 314 F CB 0.947 39.829 39.000 -0.196 0.000 1.128 314 F HN 0.433 8.733 8.300 0.000 0.000 0.475 315 F N -0.576 119.273 119.950 -0.169 0.000 2.664 315 F HA 0.897 5.423 4.527 -0.001 0.000 0.317 315 F C -1.000 174.819 175.800 0.031 0.000 1.108 315 F CA -1.179 56.774 58.000 -0.078 0.000 0.957 315 F CB 1.875 40.918 39.000 0.071 0.000 1.365 315 F HN 0.250 8.550 8.300 0.000 0.000 0.475 316 S N 0.312 116.120 115.700 0.181 0.000 2.535 316 S HA 0.636 5.105 4.470 -0.002 0.000 0.272 316 S C -1.935 172.785 174.600 0.199 0.000 1.149 316 S CA -0.813 57.394 58.200 0.012 0.000 0.888 316 S CB 1.678 64.855 63.200 -0.038 0.000 1.110 316 S HN 0.940 9.250 8.310 0.000 0.000 0.463 317 Y N -0.752 119.641 120.300 0.155 0.000 2.615 317 Y HA 0.813 5.362 4.550 -0.001 0.000 0.341 317 Y C -1.129 174.889 175.900 0.197 0.000 1.089 317 Y CA -1.701 56.517 58.100 0.197 0.000 1.049 317 Y CB 0.128 38.665 38.460 0.129 0.000 1.296 317 Y HN 0.373 8.653 8.280 0.000 0.000 0.470 318 I N 2.284 123.183 120.570 0.547 0.000 2.581 318 I HA 0.080 4.249 4.170 -0.002 0.000 0.285 318 I C 0.988 177.335 176.117 0.384 0.000 1.129 318 I CA 0.663 62.151 61.300 0.313 0.000 1.397 318 I CB 0.108 38.191 38.000 0.138 0.000 1.399 318 I HN 0.826 9.036 8.210 0.000 0.000 0.537 319 T N 4.823 119.491 114.554 0.190 0.000 2.766 319 T HA 0.114 4.463 4.350 -0.002 0.000 0.295 319 T C 0.205 174.965 174.700 0.100 0.000 1.024 319 T CA -0.513 61.677 62.100 0.149 0.000 1.018 319 T CB 0.416 69.272 68.868 -0.020 0.000 1.002 319 T HN 0.616 8.856 8.240 0.000 0.000 0.532 320 E N 1.611 121.851 120.200 0.066 0.000 2.360 320 E HA 0.133 4.482 4.350 -0.002 0.000 0.269 320 E C 0.887 177.504 176.600 0.027 0.000 1.022 320 E CA -0.170 56.266 56.400 0.059 0.000 0.887 320 E CB 0.403 30.127 29.700 0.040 0.000 0.990 320 E HN 0.618 8.978 8.360 0.000 0.000 0.426 321 D N 2.282 122.705 120.400 0.038 0.000 3.523 321 D HA -0.274 4.365 4.640 -0.002 0.000 0.258 321 D C 0.225 176.526 176.300 0.001 0.000 1.189 321 D CA 2.343 56.355 54.000 0.020 0.000 0.935 321 D CB -0.061 40.759 40.800 0.034 0.000 1.003 321 D HN 0.643 9.013 8.370 0.000 0.000 0.545 322 D N 0.000 120.405 120.400 0.008 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 322 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 322 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 322 D HN 0.000 8.370 8.370 0.000 0.000 0.683