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 1otz_1_t DATA FIRST_RESID 142 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 142 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 142 V C 0.000 176.095 176.094 0.001 0.000 1.182 142 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 142 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 143 T N 3.535 118.092 114.554 0.004 0.000 2.900 143 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 143 T C -0.708 173.998 174.700 0.011 0.000 1.044 143 T CA -0.528 61.578 62.100 0.010 0.000 0.995 143 T CB 2.401 71.281 68.868 0.019 0.000 1.072 143 T HN 0.686 8.926 8.240 -0.000 0.000 0.473 144 Q N 2.401 122.212 119.800 0.019 0.000 2.421 144 Q HA 0.229 4.569 4.340 -0.000 0.000 0.242 144 Q C -0.693 175.341 176.000 0.056 0.000 1.024 144 Q CA -0.678 55.138 55.803 0.023 0.000 0.891 144 Q CB 0.614 29.367 28.738 0.026 0.000 1.222 144 Q HN 0.516 8.786 8.270 -0.000 0.000 0.483 145 D N 1.746 122.177 120.400 0.051 0.000 2.357 145 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 145 D C -0.105 176.269 176.300 0.123 0.000 1.153 145 D CA 0.046 54.098 54.000 0.086 0.000 0.918 145 D CB 0.817 41.664 40.800 0.078 0.000 1.181 145 D HN 0.600 8.970 8.370 -0.000 0.000 0.435 146 C N -0.085 119.292 119.300 0.128 0.000 3.302 146 C HA 0.759 5.219 4.460 -0.000 0.000 0.347 146 C C -1.184 173.746 174.990 -0.100 0.000 1.218 146 C CA -1.172 57.909 59.018 0.104 0.000 1.234 146 C CB 0.091 27.961 27.740 0.216 0.000 1.551 146 C HN 0.686 8.916 8.230 -0.000 0.000 0.501 147 L N 1.343 122.407 121.223 -0.264 0.000 2.445 147 L HA 0.796 5.136 4.340 -0.000 0.000 0.262 147 L C -0.973 175.525 176.870 -0.619 0.000 0.974 147 L CA -0.064 54.454 54.840 -0.536 0.000 0.822 147 L CB 2.011 43.857 42.059 -0.355 0.000 1.339 147 L HN 1.035 9.265 8.230 -0.000 0.000 0.409 148 Q N 3.766 123.088 119.800 -0.796 0.000 2.372 148 Q HA 0.696 5.036 4.340 -0.000 0.000 0.273 148 Q C -2.095 173.705 176.000 -0.334 0.000 1.078 148 Q CA -0.717 54.795 55.803 -0.485 0.000 0.806 148 Q CB 2.399 30.989 28.738 -0.246 0.000 1.332 148 Q HN 0.726 8.996 8.270 -0.000 0.000 0.435 149 L N 4.410 125.460 121.223 -0.288 0.000 2.370 149 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 149 L C -0.436 176.480 176.870 0.077 0.000 1.002 149 L CA -1.064 53.682 54.840 -0.157 0.000 0.818 149 L CB 1.988 43.801 42.059 -0.409 0.000 1.325 149 L HN 0.672 8.902 8.230 -0.000 0.000 0.418 150 I N -0.855 119.908 120.570 0.320 0.000 2.828 150 I HA 0.820 4.990 4.170 -0.000 0.000 0.302 150 I C 0.035 176.492 176.117 0.566 0.000 1.101 150 I CA -0.997 60.586 61.300 0.471 0.000 1.031 150 I CB 2.059 40.237 38.000 0.297 0.000 1.231 150 I HN 0.622 8.832 8.210 -0.000 0.000 0.427 151 A N 2.479 125.569 122.820 0.449 0.000 2.531 151 A HA 0.106 4.426 4.320 -0.000 0.000 0.236 151 A C -0.279 177.356 177.584 0.085 0.000 1.062 151 A CA 0.277 52.381 52.037 0.111 0.000 0.760 151 A CB -0.114 18.873 19.000 -0.023 0.000 0.995 151 A HN 0.811 8.961 8.150 -0.000 0.000 0.501 152 D N 1.566 121.969 120.400 0.004 0.000 2.467 152 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 152 D C 1.201 177.491 176.300 -0.017 0.000 1.103 152 D CA 0.325 54.335 54.000 0.018 0.000 0.886 152 D CB 0.327 41.140 40.800 0.021 0.000 1.025 152 D HN 0.378 8.748 8.370 -0.000 0.000 0.514 153 S N 2.636 118.336 115.700 -0.000 0.000 2.537 153 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 153 S C 1.126 175.720 174.600 -0.010 0.000 0.981 153 S CA 0.390 58.584 58.200 -0.010 0.000 0.948 153 S CB 0.004 63.207 63.200 0.005 0.000 0.759 153 S HN 0.463 8.773 8.310 -0.000 0.000 0.531 154 E N 1.073 121.270 120.200 -0.004 0.000 2.479 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 154 E C -0.116 176.478 176.600 -0.011 0.000 1.049 154 E CA 0.270 56.668 56.400 -0.003 0.000 0.870 154 E CB 0.404 30.107 29.700 0.006 0.000 0.944 154 E HN 0.445 8.805 8.360 -0.000 0.000 0.492 155 T N 2.182 116.723 114.554 -0.022 0.000 2.907 155 T HA 0.403 4.752 4.350 -0.000 0.000 0.292 155 T C -2.571 172.103 174.700 -0.043 0.000 1.043 155 T CA -1.349 60.733 62.100 -0.030 0.000 1.003 155 T CB 2.655 71.503 68.868 -0.034 0.000 1.084 155 T HN -0.063 8.177 8.240 -0.000 0.000 0.483 156 P HA 0.270 4.690 4.420 -0.000 0.000 0.284 156 P C -0.186 177.082 177.300 -0.052 0.000 1.258 156 P CA -0.473 62.603 63.100 -0.040 0.000 0.824 156 P CB 0.320 32.005 31.700 -0.025 0.000 1.038 157 T N -0.272 114.249 114.554 -0.056 0.000 2.946 157 T HA 0.187 4.537 4.350 -0.000 0.000 0.311 157 T C 0.693 175.380 174.700 -0.021 0.000 1.063 157 T CA -0.341 61.723 62.100 -0.060 0.000 1.139 157 T CB -0.281 68.555 68.868 -0.053 0.000 0.994 157 T HN 0.211 8.451 8.240 -0.000 0.000 0.547 158 I N 2.944 123.514 120.570 0.001 0.000 2.371 158 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 158 I C 0.539 176.723 176.117 0.113 0.000 1.028 158 I CA -0.651 60.671 61.300 0.036 0.000 1.345 158 I CB 0.887 38.897 38.000 0.016 0.000 1.407 158 I HN 0.530 8.740 8.210 -0.000 0.000 0.501 159 Q N 6.929 126.777 119.800 0.080 0.000 2.290 159 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 159 Q C -0.573 175.495 176.000 0.115 0.000 0.941 159 Q CA -0.352 55.517 55.803 0.110 0.000 0.912 159 Q CB 2.105 30.879 28.738 0.060 0.000 1.244 159 Q HN 0.517 8.787 8.270 -0.000 0.000 0.441 160 K N 0.873 121.393 120.400 0.200 0.000 3.278 160 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 160 K C -0.293 176.432 176.600 0.207 0.000 1.107 160 K CA -0.268 56.122 56.287 0.172 0.000 0.923 160 K CB 1.040 33.631 32.500 0.152 0.000 0.787 160 K HN 0.930 9.180 8.250 -0.000 0.000 0.481 161 G N 1.016 109.895 108.800 0.133 0.000 3.106 161 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.352 161 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.352 161 G C 0.379 175.322 174.900 0.071 0.000 0.563 161 G CA 0.393 45.545 45.100 0.087 0.000 0.945 161 G HN 0.361 8.651 8.290 -0.000 0.000 0.470 162 S N 0.209 115.887 115.700 -0.036 0.000 1.811 162 S HA -0.264 4.206 4.470 -0.000 0.000 0.234 162 S C 0.811 175.217 174.600 -0.323 0.000 0.947 162 S CA 2.092 60.155 58.200 -0.228 0.000 1.485 162 S CB -1.250 61.726 63.200 -0.372 0.000 1.892 162 S HN 1.360 9.670 8.310 -0.000 0.000 0.542 163 Y N 1.010 121.336 120.300 0.044 0.000 2.528 163 Y HA 0.644 5.194 4.550 -0.000 0.000 0.335 163 Y C 0.536 176.448 175.900 0.019 0.000 1.093 163 Y CA -0.602 57.490 58.100 -0.014 0.000 1.134 163 Y CB 1.689 40.139 38.460 -0.017 0.000 1.253 163 Y HN -0.003 8.277 8.280 -0.000 0.000 0.478 164 T N 2.864 117.452 114.554 0.057 0.000 2.879 164 T HA 0.496 4.846 4.350 -0.000 0.000 0.290 164 T C -1.292 173.323 174.700 -0.142 0.000 0.993 164 T CA -0.684 61.446 62.100 0.050 0.000 0.975 164 T CB 0.272 69.146 68.868 0.010 0.000 0.981 164 T HN 0.205 8.445 8.240 -0.000 0.000 0.439 165 F N 1.561 121.485 119.950 -0.044 0.000 2.450 165 F HA 0.579 5.106 4.527 -0.000 0.000 0.332 165 F C 0.319 175.968 175.800 -0.253 0.000 1.093 165 F CA -1.151 56.779 58.000 -0.116 0.000 1.003 165 F CB 1.193 40.140 39.000 -0.088 0.000 1.151 165 F HN 0.186 8.486 8.300 -0.000 0.000 0.474 166 V N 4.541 124.270 119.914 -0.309 0.000 2.583 166 V HA 0.258 4.378 4.120 -0.000 0.000 0.287 166 V C -2.016 173.557 176.094 -0.869 0.000 1.051 166 V CA -1.642 60.244 62.300 -0.690 0.000 1.010 166 V CB 1.021 32.125 31.823 -1.198 0.000 0.988 166 V HN 0.490 8.680 8.190 -0.000 0.000 0.478 167 P HA 0.140 4.560 4.420 -0.000 0.000 0.284 167 P C -0.913 176.160 177.300 -0.378 0.000 1.343 167 P CA -0.355 62.524 63.100 -0.369 0.000 0.826 167 P CB 0.234 31.820 31.700 -0.189 0.000 0.956 168 W N 4.101 125.426 121.300 0.042 0.000 2.237 168 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 168 W C 0.134 176.674 176.519 0.035 0.000 1.230 168 W CA -0.774 56.600 57.345 0.049 0.000 1.253 168 W CB 0.789 30.294 29.460 0.075 0.000 1.129 168 W HN 0.206 8.386 8.180 -0.000 0.000 0.590 169 L N 3.688 125.129 121.223 0.362 0.000 2.410 169 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 169 L C -1.014 175.958 176.870 0.170 0.000 0.983 169 L CA -1.081 53.880 54.840 0.201 0.000 0.822 169 L CB 1.355 43.507 42.059 0.155 0.000 1.285 169 L HN 0.367 8.597 8.230 -0.000 0.000 0.409 170 L N 3.350 124.633 121.223 0.100 0.000 2.534 170 L HA 0.202 4.541 4.340 -0.000 0.000 0.271 170 L C 1.196 178.104 176.870 0.064 0.000 1.178 170 L CA 1.019 55.885 54.840 0.043 0.000 0.907 170 L CB 1.008 43.076 42.059 0.016 0.000 1.164 170 L HN 0.901 9.131 8.230 -0.000 0.000 0.482 171 S N 5.155 120.885 115.700 0.049 0.000 2.356 171 S HA 0.195 4.665 4.470 -0.000 0.000 0.219 171 S C 0.051 174.791 174.600 0.233 0.000 1.036 171 S CA 0.721 59.002 58.200 0.135 0.000 0.965 171 S CB -0.051 63.243 63.200 0.157 0.000 0.864 171 S HN 0.685 8.995 8.310 -0.000 0.000 0.471 172 F N -0.201 119.753 119.950 0.007 0.000 2.725 172 F HA 0.606 5.132 4.527 -0.000 0.000 0.311 172 F C -1.394 174.404 175.800 -0.003 0.000 1.121 172 F CA -1.197 56.806 58.000 0.005 0.000 0.978 172 F CB 0.898 39.902 39.000 0.008 0.000 1.274 172 F HN -0.054 8.246 8.300 -0.000 0.000 0.440 173 K N 3.883 124.304 120.400 0.036 0.000 2.507 173 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 173 K C -1.716 174.970 176.600 0.143 0.000 0.943 173 K CA -0.754 55.493 56.287 -0.068 0.000 0.808 173 K CB 1.950 34.418 32.500 -0.053 0.000 1.142 173 K HN 1.021 9.271 8.250 -0.000 0.000 0.426 174 R N 3.056 123.652 120.500 0.161 0.000 2.534 174 R HA 0.513 4.853 4.340 -0.000 0.000 0.301 174 R C -0.351 176.014 176.300 0.109 0.000 0.961 174 R CA 0.478 56.697 56.100 0.198 0.000 0.871 174 R CB 1.514 32.003 30.300 0.315 0.000 1.170 174 R HN 0.955 9.225 8.270 -0.000 0.000 0.446 175 G N 1.414 110.263 108.800 0.080 0.000 2.660 175 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 175 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 175 G C 0.050 174.976 174.900 0.043 0.000 1.345 175 G CA 0.015 45.150 45.100 0.058 0.000 0.877 175 G HN 0.762 9.052 8.290 -0.000 0.000 0.549 176 S N -1.689 114.035 115.700 0.040 0.000 2.733 176 S HA 0.595 5.065 4.470 -0.000 0.000 0.247 176 S C 1.986 176.609 174.600 0.039 0.000 1.043 176 S CA 1.090 59.308 58.200 0.031 0.000 1.066 176 S CB 0.889 64.104 63.200 0.026 0.000 1.045 176 S HN 2.118 10.428 8.310 -0.000 0.000 0.586 177 A N 1.476 124.336 122.820 0.066 0.000 2.016 177 A HA 0.487 4.807 4.320 -0.000 0.000 0.217 177 A C 0.720 178.359 177.584 0.092 0.000 1.162 177 A CA 0.546 52.650 52.037 0.112 0.000 0.662 177 A CB -0.235 18.876 19.000 0.185 0.000 0.812 177 A HN 0.544 8.694 8.150 -0.000 0.000 0.450 178 L N -0.885 120.364 121.223 0.042 0.000 2.354 178 L HA 0.621 4.961 4.340 -0.000 0.000 0.269 178 L C -0.476 176.352 176.870 -0.070 0.000 1.005 178 L CA -0.528 54.285 54.840 -0.044 0.000 0.819 178 L CB 2.163 44.178 42.059 -0.073 0.000 1.311 178 L HN 0.195 8.425 8.230 -0.000 0.000 0.423 179 E N 0.667 120.807 120.200 -0.100 0.000 2.408 179 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 179 E C -1.599 174.938 176.600 -0.104 0.000 0.935 179 E CA -0.765 55.584 56.400 -0.085 0.000 0.775 179 E CB 2.956 32.622 29.700 -0.056 0.000 1.277 179 E HN 0.456 8.816 8.360 -0.000 0.000 0.455 180 E N 2.326 122.477 120.200 -0.081 0.000 2.197 180 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 180 E C -1.255 175.324 176.600 -0.035 0.000 0.995 180 E CA -0.318 56.042 56.400 -0.066 0.000 0.808 180 E CB 1.159 30.832 29.700 -0.045 0.000 1.093 180 E HN 0.286 8.646 8.360 -0.000 0.000 0.394 181 K N 4.353 124.740 120.400 -0.023 0.000 2.637 181 K HA 0.098 4.418 4.320 -0.000 0.000 0.248 181 K C -1.069 175.531 176.600 0.001 0.000 0.971 181 K CA -0.274 56.004 56.287 -0.015 0.000 0.858 181 K CB 0.753 33.234 32.500 -0.030 0.000 1.170 181 K HN 0.659 8.909 8.250 -0.000 0.000 0.443 182 E N 3.229 123.433 120.200 0.007 0.000 2.228 182 E HA -0.352 3.998 4.350 -0.000 0.000 0.213 182 E C -0.465 176.156 176.600 0.035 0.000 1.282 182 E CA 0.728 57.132 56.400 0.007 0.000 0.707 182 E CB -1.110 28.579 29.700 -0.019 0.000 1.150 182 E HN 0.900 9.260 8.360 -0.000 0.000 0.362 183 N N -0.650 118.104 118.700 0.090 0.000 2.741 183 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 183 N C -0.722 174.952 175.510 0.274 0.000 1.112 183 N CA 1.775 54.949 53.050 0.207 0.000 0.750 183 N CB -0.171 38.408 38.487 0.153 0.000 1.119 183 N HN 0.354 8.734 8.380 -0.000 0.000 0.561 184 K N 0.059 120.545 120.400 0.144 0.000 2.444 184 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 184 K C -0.275 176.330 176.600 0.008 0.000 0.993 184 K CA -0.687 55.675 56.287 0.124 0.000 0.847 184 K CB 1.688 34.230 32.500 0.070 0.000 1.340 184 K HN -0.006 8.244 8.250 -0.000 0.000 0.446 185 I N 2.616 123.154 120.570 -0.054 0.000 2.315 185 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 185 I C -0.768 175.250 176.117 -0.165 0.000 1.006 185 I CA -0.830 60.352 61.300 -0.197 0.000 1.265 185 I CB 0.934 38.695 38.000 -0.400 0.000 1.387 185 I HN 0.254 8.464 8.210 -0.000 0.000 0.475 186 L N 8.563 129.695 121.223 -0.152 0.000 2.282 186 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 186 L C -0.404 176.367 176.870 -0.164 0.000 1.033 186 L CA -0.282 54.477 54.840 -0.136 0.000 0.807 186 L CB 1.535 43.539 42.059 -0.091 0.000 1.209 186 L HN 0.263 8.493 8.230 -0.000 0.000 0.423 187 V N 6.254 126.053 119.914 -0.191 0.000 2.530 187 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 187 V C 0.744 176.780 176.094 -0.097 0.000 1.048 187 V CA -0.402 61.778 62.300 -0.201 0.000 0.997 187 V CB 1.013 32.669 31.823 -0.278 0.000 0.987 187 V HN 0.774 8.964 8.190 -0.000 0.000 0.477 188 K N 2.730 123.109 120.400 -0.034 0.000 2.402 188 K HA 0.376 4.696 4.320 -0.000 0.000 0.204 188 K C -0.006 176.611 176.600 0.029 0.000 1.056 188 K CA 0.098 56.381 56.287 -0.007 0.000 1.069 188 K CB 1.208 33.706 32.500 -0.002 0.000 0.888 188 K HN 0.700 8.950 8.250 -0.000 0.000 0.546 189 E N 0.970 121.218 120.200 0.080 0.000 2.287 189 E HA 0.174 4.524 4.350 -0.000 0.000 0.274 189 E C -1.229 175.463 176.600 0.153 0.000 0.896 189 E CA -0.234 56.225 56.400 0.098 0.000 0.788 189 E CB 1.871 31.632 29.700 0.101 0.000 1.244 189 E HN -0.137 8.223 8.360 -0.000 0.000 0.408 190 T N 1.521 116.123 114.554 0.081 0.000 2.946 190 T HA 0.446 4.796 4.350 -0.000 0.000 0.311 190 T C 0.363 175.107 174.700 0.072 0.000 1.063 190 T CA 0.542 62.688 62.100 0.076 0.000 1.139 190 T CB 0.790 69.666 68.868 0.014 0.000 0.994 190 T HN 0.723 8.963 8.240 -0.000 0.000 0.547 191 G N 1.024 109.869 108.800 0.075 0.000 2.317 191 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 191 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 191 G C -2.248 172.556 174.900 -0.160 0.000 1.287 191 G CA -0.996 44.034 45.100 -0.117 0.000 0.850 191 G HN 0.490 8.780 8.290 -0.000 0.000 0.515 192 Y N -0.166 120.076 120.300 -0.096 0.000 2.326 192 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 192 Y C -0.109 175.704 175.900 -0.144 0.000 1.023 192 Y CA -0.274 57.839 58.100 0.021 0.000 1.143 192 Y CB 1.350 39.823 38.460 0.021 0.000 1.183 192 Y HN 0.377 8.657 8.280 -0.000 0.000 0.485 193 F N 2.735 122.837 119.950 0.252 0.000 2.579 193 F HA 0.426 4.953 4.527 -0.000 0.000 0.324 193 F C -0.862 175.108 175.800 0.283 0.000 1.058 193 F CA -1.484 56.645 58.000 0.214 0.000 0.944 193 F CB 1.330 40.398 39.000 0.113 0.000 1.245 193 F HN 0.259 8.559 8.300 -0.000 0.000 0.477 194 F N 4.078 124.221 119.950 0.322 0.000 2.332 194 F HA 0.662 5.189 4.527 -0.000 0.000 0.368 194 F C -0.874 175.089 175.800 0.271 0.000 1.110 194 F CA -1.028 57.120 58.000 0.247 0.000 1.087 194 F CB 0.172 39.282 39.000 0.185 0.000 1.235 194 F HN 0.235 8.535 8.300 -0.000 0.000 0.470 195 I N 7.518 127.918 120.570 -0.284 0.000 2.437 195 I HA 0.381 4.551 4.170 -0.000 0.000 0.298 195 I C -1.087 174.732 176.117 -0.496 0.000 0.984 195 I CA -1.070 60.067 61.300 -0.273 0.000 1.214 195 I CB 1.437 39.431 38.000 -0.010 0.000 1.365 195 I HN 0.597 8.807 8.210 -0.000 0.000 0.469 196 Y N 2.625 122.688 120.300 -0.396 0.000 2.544 196 Y HA 0.912 5.462 4.550 -0.000 0.000 0.342 196 Y C -0.541 175.270 175.900 -0.148 0.000 1.062 196 Y CA -1.186 56.667 58.100 -0.411 0.000 1.023 196 Y CB 1.801 40.068 38.460 -0.322 0.000 1.308 196 Y HN 0.632 8.912 8.280 -0.000 0.000 0.457 197 G N 1.820 110.481 108.800 -0.231 0.000 2.755 197 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 197 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 197 G C -2.577 172.110 174.900 -0.355 0.000 1.441 197 G CA -0.955 44.027 45.100 -0.196 0.000 0.964 197 G HN 0.890 9.180 8.290 -0.000 0.000 0.540 198 Q N 0.741 120.201 119.800 -0.566 0.000 2.359 198 Q HA 0.732 5.072 4.340 -0.000 0.000 0.274 198 Q C -1.759 173.950 176.000 -0.485 0.000 1.074 198 Q CA -0.725 54.797 55.803 -0.467 0.000 0.810 198 Q CB 2.924 31.342 28.738 -0.534 0.000 1.342 198 Q HN 0.484 8.754 8.270 -0.000 0.000 0.427 199 V N 3.334 123.070 119.914 -0.296 0.000 2.789 199 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 199 V C -1.194 174.696 176.094 -0.340 0.000 1.073 199 V CA -0.915 61.145 62.300 -0.399 0.000 0.921 199 V CB 1.858 33.302 31.823 -0.631 0.000 1.009 199 V HN 0.772 8.962 8.190 -0.000 0.000 0.426 200 L N 4.836 125.850 121.223 -0.349 0.000 2.262 200 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 200 L C -1.079 175.605 176.870 -0.310 0.000 1.035 200 L CA -0.057 54.667 54.840 -0.193 0.000 0.820 200 L CB 0.361 42.379 42.059 -0.068 0.000 1.204 200 L HN 0.540 8.770 8.230 -0.000 0.000 0.424 201 Y N 2.529 122.835 120.300 0.010 0.000 2.308 201 Y HA 0.427 4.977 4.550 -0.000 0.000 0.329 201 Y C 1.363 177.263 175.900 -0.000 0.000 1.111 201 Y CA -0.002 58.097 58.100 -0.001 0.000 1.179 201 Y CB 1.480 39.937 38.460 -0.005 0.000 1.201 201 Y HN 0.674 8.954 8.280 -0.000 0.000 0.483 202 T N -2.361 112.264 114.554 0.118 0.000 3.288 202 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 202 T C -0.367 174.375 174.700 0.071 0.000 1.008 202 T CA -0.556 61.588 62.100 0.073 0.000 0.929 202 T CB -0.154 68.733 68.868 0.033 0.000 1.152 202 T HN 0.513 8.753 8.240 -0.000 0.000 0.517 203 D N 1.279 121.741 120.400 0.103 0.000 2.255 203 D HA 0.307 4.946 4.640 -0.000 0.000 0.249 203 D C 0.728 177.055 176.300 0.045 0.000 1.078 203 D CA -0.372 53.670 54.000 0.071 0.000 0.896 203 D CB 1.992 42.844 40.800 0.087 0.000 1.194 203 D HN 0.036 8.406 8.370 -0.000 0.000 0.429 204 K N 0.665 121.087 120.400 0.035 0.000 2.365 204 K HA 0.046 4.366 4.320 -0.000 0.000 0.197 204 K C 0.343 176.966 176.600 0.037 0.000 1.042 204 K CA 0.232 56.539 56.287 0.032 0.000 0.987 204 K CB -0.025 32.494 32.500 0.031 0.000 0.779 204 K HN 0.348 8.598 8.250 -0.000 0.000 0.484 205 T N 1.052 115.626 114.554 0.032 0.000 2.934 205 T HA -0.131 4.218 4.350 -0.000 0.000 0.321 205 T C 0.919 175.648 174.700 0.049 0.000 1.080 205 T CA 0.610 62.744 62.100 0.057 0.000 1.132 205 T CB 0.157 69.035 68.868 0.017 0.000 1.039 205 T HN 0.401 8.641 8.240 -0.000 0.000 0.543 206 Y N 1.416 121.694 120.300 -0.037 0.000 2.298 206 Y HA 0.167 4.717 4.550 -0.000 0.000 0.287 206 Y C 0.636 176.502 175.900 -0.056 0.000 1.164 206 Y CA 0.523 58.600 58.100 -0.039 0.000 1.229 206 Y CB 0.070 38.509 38.460 -0.035 0.000 0.977 206 Y HN 0.602 8.882 8.280 -0.000 0.000 0.538 207 A N 1.426 123.699 122.820 -0.912 0.000 2.465 207 A HA 0.648 4.968 4.320 -0.000 0.000 0.292 207 A C -0.928 176.315 177.584 -0.569 0.000 1.041 207 A CA -0.923 50.624 52.037 -0.815 0.000 0.718 207 A CB 1.046 19.339 19.000 -1.178 0.000 1.266 207 A HN 0.199 8.349 8.150 -0.000 0.000 0.403 208 M N 0.940 120.236 119.600 -0.506 0.000 2.777 208 M HA 0.897 5.377 4.480 -0.000 0.000 0.307 208 M C 0.494 176.314 176.300 -0.800 0.000 1.228 208 M CA -0.093 54.805 55.300 -0.670 0.000 0.871 208 M CB 1.678 33.773 32.600 -0.843 0.000 1.721 208 M HN 1.621 9.911 8.290 -0.000 0.000 0.487 209 G N 0.147 108.374 108.800 -0.955 0.000 2.337 209 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 209 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 209 G C -2.017 172.825 174.900 -0.097 0.000 1.335 209 G CA -0.798 43.989 45.100 -0.522 0.000 0.875 209 G HN 1.094 9.384 8.290 -0.000 0.000 0.579 210 H N -2.088 116.989 119.070 0.010 0.000 2.977 210 H HA 0.835 5.391 4.556 -0.000 0.000 0.350 210 H C -0.943 174.365 175.328 -0.032 0.000 1.238 210 H CA -1.302 54.751 56.048 0.010 0.000 1.124 210 H CB 1.563 31.348 29.762 0.038 0.000 1.866 210 H HN 0.554 8.834 8.280 -0.000 0.000 0.550 211 L N 1.479 122.734 121.223 0.055 0.000 2.362 211 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 211 L C -0.715 176.158 176.870 0.004 0.000 0.998 211 L CA -0.846 53.996 54.840 0.003 0.000 0.820 211 L CB 2.046 44.090 42.059 -0.025 0.000 1.270 211 L HN 0.527 8.757 8.230 -0.000 0.000 0.415 212 I N 3.271 123.869 120.570 0.047 0.000 2.306 212 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 212 I C -0.133 175.995 176.117 0.017 0.000 1.036 212 I CA -0.138 61.189 61.300 0.046 0.000 1.221 212 I CB 0.982 39.118 38.000 0.228 0.000 1.385 212 I HN 0.654 8.864 8.210 -0.000 0.000 0.472 213 Q N 5.933 125.725 119.800 -0.013 0.000 2.248 213 Q HA 0.594 4.934 4.340 -0.000 0.000 0.263 213 Q C -0.425 175.568 176.000 -0.011 0.000 1.007 213 Q CA -0.978 54.805 55.803 -0.032 0.000 0.877 213 Q CB 2.726 31.434 28.738 -0.051 0.000 1.315 213 Q HN 0.476 8.746 8.270 -0.000 0.000 0.454 214 R N 1.123 121.599 120.500 -0.040 0.000 2.480 214 R HA 0.311 4.651 4.340 -0.000 0.000 0.306 214 R C -1.183 175.091 176.300 -0.042 0.000 0.958 214 R CA -0.557 55.517 56.100 -0.043 0.000 0.861 214 R CB 0.910 31.173 30.300 -0.062 0.000 1.171 214 R HN 0.484 8.754 8.270 -0.000 0.000 0.445 215 K N 4.412 124.786 120.400 -0.043 0.000 2.300 215 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 215 K C -0.611 175.957 176.600 -0.053 0.000 1.083 215 K CA -0.476 55.785 56.287 -0.042 0.000 0.958 215 K CB 1.410 33.886 32.500 -0.039 0.000 1.318 215 K HN 0.392 8.642 8.250 -0.000 0.000 0.448 216 K N 1.222 121.596 120.400 -0.043 0.000 2.489 216 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 216 K C 1.023 177.589 176.600 -0.056 0.000 1.000 216 K CA -0.189 56.072 56.287 -0.043 0.000 1.012 216 K CB 1.012 33.510 32.500 -0.005 0.000 0.903 216 K HN 0.255 8.505 8.250 -0.000 0.000 0.485 217 V N 3.742 123.595 119.914 -0.101 0.000 2.878 217 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 217 V C 0.098 176.192 176.094 0.000 0.000 1.075 217 V CA 0.952 63.188 62.300 -0.107 0.000 1.096 217 V CB -0.184 31.509 31.823 -0.217 0.000 0.724 217 V HN 0.655 8.845 8.190 -0.000 0.000 0.467 218 H N -0.469 118.549 119.070 -0.086 0.000 2.504 218 H HA 0.614 5.170 4.556 -0.000 0.000 0.322 218 H C -0.994 174.210 175.328 -0.207 0.000 1.055 218 H CA -0.765 55.181 56.048 -0.170 0.000 1.231 218 H CB 1.666 31.392 29.762 -0.060 0.000 1.417 218 H HN 0.169 8.449 8.280 -0.000 0.000 0.472 219 V N 4.972 124.715 119.914 -0.284 0.000 2.638 219 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 219 V C -0.819 174.989 176.094 -0.477 0.000 1.052 219 V CA -0.815 61.351 62.300 -0.224 0.000 0.885 219 V CB 1.380 33.138 31.823 -0.109 0.000 0.999 219 V HN 0.543 8.733 8.190 -0.000 0.000 0.424 220 F N 1.884 121.840 119.950 0.010 0.000 2.508 220 F HA 0.787 5.314 4.527 -0.000 0.000 0.325 220 F C 1.188 176.988 175.800 -0.000 0.000 1.090 220 F CA 0.402 58.400 58.000 -0.002 0.000 0.945 220 F CB 1.812 40.808 39.000 -0.006 0.000 1.156 220 F HN 0.839 9.139 8.300 -0.000 0.000 0.463 221 G N 2.254 111.155 108.800 0.169 0.000 2.661 221 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.327 221 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.327 221 G C 0.580 175.519 174.900 0.065 0.000 1.320 221 G CA 0.794 45.952 45.100 0.098 0.000 0.997 221 G HN 0.897 9.187 8.290 -0.000 0.000 0.543 222 D N 1.606 122.041 120.400 0.057 0.000 2.325 222 D HA 0.147 4.787 4.640 -0.000 0.000 0.234 222 D C 0.740 177.066 176.300 0.044 0.000 1.122 222 D CA 0.524 54.548 54.000 0.040 0.000 0.850 222 D CB -0.313 40.505 40.800 0.031 0.000 0.921 222 D HN 0.676 9.046 8.370 -0.000 0.000 0.513 223 E N 0.172 120.410 120.200 0.064 0.000 2.418 223 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 223 E C -0.095 176.528 176.600 0.038 0.000 1.070 223 E CA -0.175 56.264 56.400 0.064 0.000 0.931 223 E CB 1.045 30.809 29.700 0.106 0.000 0.954 223 E HN 0.266 8.626 8.360 -0.000 0.000 0.439 224 L N 1.989 123.230 121.223 0.030 0.000 2.289 224 L HA 0.069 4.409 4.340 -0.000 0.000 0.285 224 L C 1.456 178.332 176.870 0.011 0.000 1.049 224 L CA -0.195 54.655 54.840 0.016 0.000 0.804 224 L CB 1.441 43.508 42.059 0.013 0.000 1.195 224 L HN 0.612 8.842 8.230 -0.000 0.000 0.428 225 S N 2.707 118.408 115.700 0.001 0.000 2.453 225 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 225 S C 0.317 174.909 174.600 -0.014 0.000 1.005 225 S CA 0.166 58.361 58.200 -0.008 0.000 0.949 225 S CB -0.060 63.130 63.200 -0.016 0.000 0.774 225 S HN 0.395 8.705 8.310 -0.000 0.000 0.510 226 L N 2.229 123.444 121.223 -0.013 0.000 2.305 226 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 226 L C -1.141 175.714 176.870 -0.025 0.000 1.013 226 L CA -0.554 54.273 54.840 -0.022 0.000 0.819 226 L CB 1.780 43.825 42.059 -0.024 0.000 1.227 226 L HN 0.021 8.251 8.230 -0.000 0.000 0.417 227 V N 3.405 123.297 119.914 -0.037 0.000 2.555 227 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 227 V C -0.021 176.028 176.094 -0.076 0.000 1.038 227 V CA -0.612 61.658 62.300 -0.050 0.000 0.887 227 V CB 2.106 33.897 31.823 -0.054 0.000 0.991 227 V HN 0.761 8.951 8.190 -0.000 0.000 0.434 228 T N 6.169 120.673 114.554 -0.082 0.000 2.727 228 T HA 0.389 4.738 4.350 -0.000 0.000 0.298 228 T C 1.202 175.785 174.700 -0.196 0.000 0.942 228 T CA -0.186 61.852 62.100 -0.103 0.000 0.997 228 T CB 0.733 69.561 68.868 -0.066 0.000 0.917 228 T HN 0.419 8.659 8.240 -0.000 0.000 0.487 229 L N 2.349 123.387 121.223 -0.308 0.000 2.049 229 L HA 0.251 4.591 4.340 -0.000 0.000 0.203 229 L C -0.105 176.149 176.870 -1.027 0.000 1.074 229 L CA 1.184 55.577 54.840 -0.745 0.000 0.749 229 L CB 0.011 41.519 42.059 -0.919 0.000 0.907 229 L HN 0.528 8.758 8.230 -0.000 0.000 0.439 230 F N -1.058 118.884 119.950 -0.013 0.000 2.601 230 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 230 F C -0.241 175.525 175.800 -0.056 0.000 1.089 230 F CA -1.027 56.958 58.000 -0.026 0.000 0.940 230 F CB 1.480 40.464 39.000 -0.026 0.000 1.273 230 F HN -0.142 8.158 8.300 -0.000 0.000 0.450 231 R N 0.882 121.443 120.500 0.102 0.000 2.574 231 R HA 0.805 5.145 4.340 -0.000 0.000 0.288 231 R C -1.993 174.241 176.300 -0.109 0.000 1.004 231 R CA -0.516 55.559 56.100 -0.042 0.000 0.895 231 R CB 1.406 31.674 30.300 -0.053 0.000 1.191 231 R HN 0.800 9.070 8.270 -0.000 0.000 0.444 232 c N 4.658 123.075 118.600 -0.305 0.000 2.358 232 c HA 0.791 5.361 4.570 -0.000 0.000 0.342 232 c C -0.108 173.806 174.090 -0.293 0.000 1.234 232 c CA -0.511 55.634 56.329 -0.307 0.000 1.969 232 c CB 0.380 42.587 42.510 -0.506 0.000 2.346 232 c HN 0.910 9.140 8.230 -0.000 0.000 0.525 233 I N 4.951 125.407 120.570 -0.191 0.000 2.680 233 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 233 I C -1.748 174.266 176.117 -0.172 0.000 1.244 233 I CA -0.144 61.026 61.300 -0.216 0.000 1.042 233 I CB 1.759 39.645 38.000 -0.189 0.000 1.277 233 I HN 0.574 8.784 8.210 -0.000 0.000 0.423 234 Q N 5.605 125.270 119.800 -0.226 0.000 2.347 234 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 234 Q C -1.283 174.602 176.000 -0.192 0.000 1.064 234 Q CA -0.860 54.849 55.803 -0.157 0.000 0.800 234 Q CB 2.666 31.349 28.738 -0.092 0.000 1.304 234 Q HN 0.612 8.882 8.270 -0.000 0.000 0.438 235 N N 2.295 120.918 118.700 -0.128 0.000 2.520 235 N HA 0.288 5.028 4.740 -0.000 0.000 0.273 235 N C -0.308 175.155 175.510 -0.077 0.000 1.155 235 N CA 0.211 53.190 53.050 -0.118 0.000 0.967 235 N CB 0.718 39.176 38.487 -0.048 0.000 1.092 235 N HN 0.392 8.772 8.380 -0.000 0.000 0.457 236 M N 2.345 121.901 119.600 -0.073 0.000 2.578 236 M HA 0.508 4.988 4.480 -0.000 0.000 0.321 236 M C -1.988 174.316 176.300 0.008 0.000 1.182 236 M CA -1.951 53.332 55.300 -0.027 0.000 0.965 236 M CB 1.092 33.672 32.600 -0.034 0.000 1.694 236 M HN 0.301 8.591 8.290 -0.000 0.000 0.461 237 P HA 0.377 4.797 4.420 -0.000 0.000 0.284 237 P C -0.450 176.866 177.300 0.028 0.000 1.292 237 P CA -0.254 62.861 63.100 0.024 0.000 0.800 237 P CB 1.364 33.077 31.700 0.022 0.000 1.188 238 E N -1.173 119.042 120.200 0.026 0.000 2.472 238 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 238 E C -0.171 176.442 176.600 0.022 0.000 1.033 238 E CA 0.411 56.827 56.400 0.025 0.000 0.886 238 E CB 0.252 29.966 29.700 0.023 0.000 0.944 238 E HN 0.515 8.875 8.360 -0.000 0.000 0.492 239 T N -1.103 113.463 114.554 0.021 0.000 2.881 239 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 239 T C 0.056 174.769 174.700 0.021 0.000 0.990 239 T CA -0.832 61.280 62.100 0.019 0.000 0.976 239 T CB 1.152 70.030 68.868 0.016 0.000 0.970 239 T HN 0.100 8.340 8.240 -0.000 0.000 0.438 240 L N 0.614 121.850 121.223 0.022 0.000 3.573 240 L HA -0.095 4.245 4.340 -0.000 0.000 0.578 240 L C -2.440 174.447 176.870 0.029 0.000 1.299 240 L CA -0.598 54.256 54.840 0.024 0.000 0.914 240 L CB -1.494 40.577 42.059 0.021 0.000 1.563 240 L HN 0.518 8.748 8.230 -0.000 0.000 0.860 241 P HA 0.229 4.649 4.420 -0.000 0.000 0.271 241 P C -0.430 176.900 177.300 0.051 0.000 1.226 241 P CA 0.153 63.278 63.100 0.042 0.000 0.765 241 P CB 0.587 32.314 31.700 0.046 0.000 0.835 242 N N 2.227 120.961 118.700 0.055 0.000 2.751 242 N HA 0.208 4.948 4.740 -0.000 0.000 0.234 242 N C -1.339 174.215 175.510 0.073 0.000 1.403 242 N CA -0.468 52.618 53.050 0.061 0.000 0.747 242 N CB 0.232 38.746 38.487 0.045 0.000 1.326 242 N HN 0.191 8.571 8.380 -0.000 0.000 0.532 243 N N 0.508 119.272 118.700 0.108 0.000 2.354 243 N HA 0.359 5.099 4.740 -0.000 0.000 0.287 243 N C -0.630 174.988 175.510 0.180 0.000 1.016 243 N CA -0.361 52.762 53.050 0.122 0.000 0.871 243 N CB 1.699 40.247 38.487 0.102 0.000 1.299 243 N HN 0.412 8.792 8.380 -0.000 0.000 0.482 244 S N 0.310 116.097 115.700 0.145 0.000 2.672 244 S HA 0.590 5.060 4.470 -0.000 0.000 0.276 244 S C -0.174 174.552 174.600 0.210 0.000 1.207 244 S CA -0.564 57.727 58.200 0.151 0.000 1.002 244 S CB 1.436 64.705 63.200 0.115 0.000 0.998 244 S HN 0.552 8.862 8.310 -0.000 0.000 0.542 245 c N 2.325 121.078 118.600 0.255 0.000 2.505 245 c HA 0.650 5.220 4.570 -0.000 0.000 0.342 245 c C -1.458 172.828 174.090 0.325 0.000 1.121 245 c CA -0.579 55.924 56.329 0.290 0.000 1.306 245 c CB -0.092 42.647 42.510 0.381 0.000 1.897 245 c HN 0.908 9.138 8.230 -0.000 0.000 0.446 246 Y N 3.711 124.087 120.300 0.127 0.000 2.429 246 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 246 Y C -0.145 175.810 175.900 0.092 0.000 1.004 246 Y CA -0.059 58.110 58.100 0.115 0.000 1.075 246 Y CB 1.748 40.274 38.460 0.109 0.000 1.214 246 Y HN 0.626 8.906 8.280 -0.000 0.000 0.455 247 S N 3.558 119.102 115.700 -0.260 0.000 2.535 247 S HA 0.907 5.377 4.470 -0.000 0.000 0.272 247 S C -1.831 172.480 174.600 -0.482 0.000 1.149 247 S CA 0.033 58.138 58.200 -0.160 0.000 0.888 247 S CB 0.811 63.972 63.200 -0.065 0.000 1.110 247 S HN 1.293 9.603 8.310 -0.000 0.000 0.463 248 A N 2.130 124.701 122.820 -0.414 0.000 2.604 248 A HA 0.980 5.300 4.320 -0.000 0.000 0.295 248 A C -0.137 176.933 177.584 -0.856 0.000 1.067 248 A CA -0.123 51.500 52.037 -0.690 0.000 0.683 248 A CB 1.112 19.857 19.000 -0.426 0.000 1.281 248 A HN 1.626 9.776 8.150 -0.000 0.000 0.407 249 G N -0.467 107.574 108.800 -1.264 0.000 2.606 249 G HA2 0.587 4.547 3.960 -0.000 0.000 0.300 249 G HA3 0.587 4.547 3.960 -0.000 0.000 0.300 249 G C -1.545 173.316 174.900 -0.064 0.000 1.360 249 G CA -0.580 44.123 45.100 -0.662 0.000 0.783 249 G HN 0.790 9.080 8.290 -0.000 0.000 0.484 250 I N 0.623 121.405 120.570 0.354 0.000 2.460 250 I HA 0.682 4.852 4.170 -0.000 0.000 0.298 250 I C 0.359 176.758 176.117 0.469 0.000 0.989 250 I CA -0.702 60.851 61.300 0.422 0.000 1.173 250 I CB 1.882 40.090 38.000 0.346 0.000 1.338 250 I HN 0.748 8.958 8.210 -0.000 0.000 0.456 251 A N 4.697 127.778 122.820 0.435 0.000 2.572 251 A HA 0.689 5.009 4.320 -0.000 0.000 0.295 251 A C -1.197 176.602 177.584 0.359 0.000 1.072 251 A CA -0.759 51.479 52.037 0.334 0.000 0.691 251 A CB 1.852 20.982 19.000 0.216 0.000 1.291 251 A HN 0.601 8.751 8.150 -0.000 0.000 0.404 252 K N 1.342 121.888 120.400 0.243 0.000 2.211 252 K HA 0.693 5.012 4.320 -0.000 0.000 0.275 252 K C -1.419 175.207 176.600 0.044 0.000 1.024 252 K CA 0.049 56.369 56.287 0.056 0.000 0.887 252 K CB 0.268 32.720 32.500 -0.080 0.000 1.084 252 K HN 0.559 8.809 8.250 -0.000 0.000 0.463 253 L N 2.839 124.112 121.223 0.084 0.000 2.346 253 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 253 L C -0.357 176.510 176.870 -0.004 0.000 1.007 253 L CA -1.188 53.648 54.840 -0.007 0.000 0.818 253 L CB 2.034 43.978 42.059 -0.190 0.000 1.284 253 L HN 0.660 8.890 8.230 -0.000 0.000 0.424 254 E N 1.218 121.377 120.200 -0.067 0.000 2.202 254 E HA 0.134 4.484 4.350 -0.000 0.000 0.272 254 E C -0.640 175.890 176.600 -0.117 0.000 0.951 254 E CA -0.566 55.784 56.400 -0.083 0.000 0.813 254 E CB 1.414 31.037 29.700 -0.130 0.000 1.151 254 E HN 0.443 8.803 8.360 -0.000 0.000 0.398 255 E N 2.301 122.449 120.200 -0.087 0.000 2.614 255 E HA 0.073 4.423 4.350 -0.000 0.000 0.245 255 E C 0.238 176.752 176.600 -0.142 0.000 1.039 255 E CA 1.141 57.492 56.400 -0.082 0.000 0.948 255 E CB -0.342 29.334 29.700 -0.040 0.000 0.937 255 E HN 0.785 9.145 8.360 -0.000 0.000 0.498 256 G N 4.255 112.977 108.800 -0.131 0.000 2.284 256 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 256 G C -0.117 174.699 174.900 -0.140 0.000 0.998 256 G CA -0.094 44.925 45.100 -0.135 0.000 0.651 256 G HN 0.604 8.894 8.290 -0.000 0.000 0.489 257 D N 1.326 121.632 120.400 -0.157 0.000 2.360 257 D HA 0.525 5.165 4.640 -0.000 0.000 0.242 257 D C 0.491 176.711 176.300 -0.133 0.000 1.184 257 D CA 0.456 54.372 54.000 -0.140 0.000 0.930 257 D CB 0.787 41.498 40.800 -0.147 0.000 1.161 257 D HN 0.538 8.908 8.370 -0.000 0.000 0.447 258 E N 0.112 120.250 120.200 -0.104 0.000 2.293 258 E HA 0.471 4.821 4.350 -0.000 0.000 0.270 258 E C -0.685 175.880 176.600 -0.058 0.000 0.879 258 E CA -0.682 55.666 56.400 -0.086 0.000 0.756 258 E CB 2.089 31.757 29.700 -0.054 0.000 1.208 258 E HN 0.178 8.537 8.360 -0.000 0.000 0.428 259 L N 2.735 123.933 121.223 -0.042 0.000 2.317 259 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 259 L C -0.311 176.683 176.870 0.207 0.000 1.024 259 L CA -0.637 54.237 54.840 0.058 0.000 0.810 259 L CB 1.367 43.434 42.059 0.013 0.000 1.240 259 L HN 0.553 8.783 8.230 -0.000 0.000 0.427 260 Q N 3.185 123.108 119.800 0.206 0.000 2.379 260 Q HA 0.637 4.977 4.340 -0.000 0.000 0.278 260 Q C -1.562 174.386 176.000 -0.087 0.000 1.068 260 Q CA -0.880 55.029 55.803 0.177 0.000 0.816 260 Q CB 3.018 31.871 28.738 0.192 0.000 1.387 260 Q HN 0.599 8.869 8.270 -0.000 0.000 0.413 261 L N 1.886 122.931 121.223 -0.297 0.000 2.298 261 L HA 0.876 5.216 4.340 -0.000 0.000 0.284 261 L C -1.360 175.354 176.870 -0.260 0.000 1.013 261 L CA -0.517 54.050 54.840 -0.454 0.000 0.824 261 L CB 1.253 42.799 42.059 -0.855 0.000 1.221 261 L HN 0.922 9.152 8.230 -0.000 0.000 0.418 262 A N 6.320 128.951 122.820 -0.314 0.000 2.355 262 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 262 A C -0.770 176.662 177.584 -0.254 0.000 1.094 262 A CA -0.580 51.101 52.037 -0.594 0.000 0.764 262 A CB 1.064 19.597 19.000 -0.778 0.000 1.230 262 A HN 0.713 8.863 8.150 -0.000 0.000 0.448 263 I N 4.058 124.487 120.570 -0.235 0.000 2.306 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 263 I C -1.902 174.250 176.117 0.058 0.000 1.036 263 I CA -1.930 59.372 61.300 0.003 0.000 1.221 263 I CB 1.821 39.851 38.000 0.050 0.000 1.385 263 I HN 0.436 8.646 8.210 -0.000 0.000 0.472 264 P HA 0.124 4.544 4.420 -0.000 0.000 0.231 264 P C -0.605 176.610 177.300 -0.141 0.000 1.756 264 P CA 0.116 63.190 63.100 -0.043 0.000 0.990 264 P CB -0.093 31.607 31.700 -0.000 0.000 1.973 265 R N 0.776 121.216 120.500 -0.099 0.000 2.561 265 R HA 0.284 4.623 4.340 -0.000 0.000 0.266 265 R C -0.426 175.847 176.300 -0.045 0.000 1.091 265 R CA -0.752 55.303 56.100 -0.074 0.000 0.927 265 R CB 1.778 32.055 30.300 -0.039 0.000 1.240 265 R HN 0.239 8.509 8.270 -0.000 0.000 0.449 266 E N 2.126 122.301 120.200 -0.042 0.000 2.344 266 E HA 0.005 4.355 4.350 -0.000 0.000 0.270 266 E C -0.048 176.554 176.600 0.004 0.000 1.021 266 E CA -0.083 56.309 56.400 -0.014 0.000 0.887 266 E CB 0.443 30.132 29.700 -0.018 0.000 0.997 266 E HN 0.389 8.749 8.360 -0.000 0.000 0.429 267 N N 1.517 120.227 118.700 0.016 0.000 2.688 267 N HA -0.218 4.522 4.740 -0.000 0.000 0.258 267 N C -1.150 174.369 175.510 0.015 0.000 1.016 267 N CA 0.542 53.601 53.050 0.015 0.000 0.747 267 N CB -0.562 37.932 38.487 0.011 0.000 0.895 267 N HN 0.558 8.938 8.380 -0.000 0.000 0.543 268 A N 1.395 124.227 122.820 0.020 0.000 2.483 268 A HA 0.139 4.459 4.320 -0.000 0.000 0.238 268 A C 0.669 178.270 177.584 0.029 0.000 1.070 268 A CA 0.225 52.286 52.037 0.040 0.000 0.770 268 A CB 0.399 19.439 19.000 0.068 0.000 1.008 268 A HN 0.342 8.492 8.150 -0.000 0.000 0.497 269 Q N 1.639 121.470 119.800 0.051 0.000 2.465 269 Q HA 0.419 4.759 4.340 -0.000 0.000 0.237 269 Q C -0.182 175.831 176.000 0.022 0.000 1.051 269 Q CA 0.167 55.988 55.803 0.029 0.000 0.874 269 Q CB 0.423 29.182 28.738 0.036 0.000 1.207 269 Q HN 0.724 8.994 8.270 -0.000 0.000 0.508 270 I N -2.383 118.159 120.570 -0.047 0.000 3.170 270 I HA 0.694 4.864 4.170 -0.000 0.000 0.312 270 I C -0.112 175.940 176.117 -0.108 0.000 1.085 270 I CA -1.143 60.078 61.300 -0.132 0.000 0.999 270 I CB 2.130 39.975 38.000 -0.259 0.000 1.233 270 I HN 0.123 8.333 8.210 -0.000 0.000 0.467 271 S N 1.298 116.921 115.700 -0.128 0.000 2.525 271 S HA 0.578 5.048 4.470 -0.000 0.000 0.290 271 S C -0.011 174.538 174.600 -0.086 0.000 1.152 271 S CA -0.791 57.364 58.200 -0.076 0.000 1.072 271 S CB 0.926 64.099 63.200 -0.045 0.000 1.027 271 S HN 0.619 8.929 8.310 -0.000 0.000 0.500 272 L N 3.259 124.448 121.223 -0.056 0.000 2.928 272 L HA 0.362 4.702 4.340 -0.000 0.000 0.246 272 L C -0.357 176.516 176.870 0.006 0.000 1.239 272 L CA -0.265 54.543 54.840 -0.053 0.000 1.035 272 L CB 0.016 42.033 42.059 -0.070 0.000 1.360 272 L HN 0.523 8.753 8.230 -0.000 0.000 0.529 273 D N 0.665 121.083 120.400 0.029 0.000 2.308 273 D HA 0.115 4.755 4.640 -0.000 0.000 0.251 273 D C 1.226 177.600 176.300 0.124 0.000 1.127 273 D CA 0.099 54.138 54.000 0.066 0.000 0.876 273 D CB 2.305 43.142 40.800 0.060 0.000 1.176 273 D HN 0.173 8.543 8.370 -0.000 0.000 0.446 274 G N 1.650 110.535 108.800 0.141 0.000 2.625 274 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 274 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 274 G C 0.832 175.879 174.900 0.245 0.000 1.132 274 G CA 0.268 45.493 45.100 0.208 0.000 0.782 274 G HN 0.498 8.788 8.290 -0.000 0.000 0.538 275 D N -0.737 119.784 120.400 0.202 0.000 2.349 275 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 275 D C 1.454 177.951 176.300 0.329 0.000 1.063 275 D CA -0.067 54.051 54.000 0.197 0.000 0.847 275 D CB 0.404 41.271 40.800 0.112 0.000 0.933 275 D HN 0.167 8.537 8.370 -0.000 0.000 0.513 276 V N -0.603 119.515 119.914 0.339 0.000 3.497 276 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 276 V C -0.248 175.936 176.094 0.149 0.000 1.474 276 V CA 0.736 63.196 62.300 0.267 0.000 1.025 276 V CB 0.967 32.869 31.823 0.132 0.000 0.820 276 V HN 0.125 8.315 8.190 -0.000 0.000 0.437 277 T N 2.966 117.641 114.554 0.201 0.000 2.963 277 T HA 0.600 4.950 4.350 -0.000 0.000 0.328 277 T C -0.959 173.953 174.700 0.353 0.000 1.048 277 T CA -0.184 61.953 62.100 0.061 0.000 1.033 277 T CB 0.439 69.300 68.868 -0.012 0.000 1.010 277 T HN 0.324 8.564 8.240 -0.000 0.000 0.469 278 F N 1.060 121.176 119.950 0.276 0.000 2.664 278 F HA 0.935 5.462 4.527 -0.000 0.000 0.317 278 F C -1.683 174.122 175.800 0.007 0.000 1.108 278 F CA -1.988 56.144 58.000 0.220 0.000 0.957 278 F CB 1.419 40.535 39.000 0.193 0.000 1.365 278 F HN 0.321 8.621 8.300 -0.000 0.000 0.475 279 F N 0.680 120.414 119.950 -0.361 0.000 2.605 279 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 279 F C -0.776 174.600 175.800 -0.708 0.000 1.159 279 F CA -1.097 56.484 58.000 -0.698 0.000 0.999 279 F CB 1.787 40.042 39.000 -1.241 0.000 1.258 279 F HN 0.992 9.292 8.300 -0.000 0.000 0.464 280 G N 2.452 110.502 108.800 -1.251 0.000 2.660 280 G HA2 0.843 4.803 3.960 -0.000 0.000 0.290 280 G HA3 0.843 4.803 3.960 -0.000 0.000 0.290 280 G C -2.381 171.816 174.900 -1.171 0.000 1.432 280 G CA -0.379 43.963 45.100 -1.263 0.000 0.807 280 G HN 1.166 9.456 8.290 -0.000 0.000 0.485 281 A N -0.537 121.957 122.820 -0.542 0.000 2.475 281 A HA 0.838 5.158 4.320 -0.000 0.000 0.301 281 A C -1.706 175.978 177.584 0.167 0.000 1.059 281 A CA -0.620 51.320 52.037 -0.161 0.000 0.710 281 A CB 2.092 20.945 19.000 -0.245 0.000 1.288 281 A HN 1.774 9.924 8.150 -0.000 0.000 0.408 282 L N 0.893 122.344 121.223 0.380 0.000 2.385 282 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 282 L C -0.320 176.738 176.870 0.313 0.000 0.990 282 L CA -0.363 54.693 54.840 0.361 0.000 0.821 282 L CB 1.781 44.087 42.059 0.410 0.000 1.279 282 L HN 0.698 8.928 8.230 -0.000 0.000 0.412 283 K N 5.241 125.712 120.400 0.118 0.000 2.276 283 K HA 0.493 4.813 4.320 -0.000 0.000 0.285 283 K C -0.988 175.509 176.600 -0.171 0.000 1.062 283 K CA -0.470 55.628 56.287 -0.315 0.000 0.918 283 K CB 0.535 32.764 32.500 -0.452 0.000 1.055 283 K HN 0.749 8.999 8.250 -0.000 0.000 0.477 284 L N 5.208 126.333 121.223 -0.164 0.000 2.417 284 L HA 0.212 4.552 4.340 -0.000 0.000 0.268 284 L C 0.636 177.464 176.870 -0.070 0.000 1.158 284 L CA -0.635 54.173 54.840 -0.054 0.000 0.819 284 L CB 0.433 42.501 42.059 0.015 0.000 1.112 284 L HN 0.591 8.821 8.230 -0.000 0.000 0.458 285 L N 0.000 121.200 121.223 -0.038 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 285 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 285 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 285 L HN 0.000 8.230 8.230 -0.000 0.000 0.502