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 1ld4_1_B DATA FIRST_RESID 4114 DATA SEQUENCE RLFDVKNEDG DVIGHALAME GKVMKPLHVK GTIDHPVLSK LKFTKSSAYD DATA SEQUENCE MEFAQLPVNM RSEAFTYTSE HPEGFYNWHH GAVQYSGGRF TIPRGVGGRG DATA SEQUENCE DSGRPIMDNS GRVVAIVLGG ADEGTRTALS VVTWNSKGKT IKTTPEGTEE DATA SEQUENCE W 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 4114 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 4114 R C 0.000 176.137 176.300 -0.271 0.000 0.893 4114 R CA 0.000 55.855 56.100 -0.408 0.000 0.921 4114 R CB 0.000 29.851 30.300 -0.748 0.000 0.687 4115 L N 0.802 121.715 121.223 -0.518 0.000 2.386 4115 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 4115 L C -1.579 174.954 176.870 -0.561 0.000 0.993 4115 L CA -0.601 54.110 54.840 -0.214 0.000 0.819 4115 L CB 1.292 43.328 42.059 -0.038 0.000 1.294 4115 L HN -0.103 8.127 8.230 -0.000 0.000 0.414 4116 F N 1.640 121.674 119.950 0.141 0.000 2.576 4116 F HA 0.480 5.007 4.527 0.000 0.000 0.313 4116 F C -0.022 175.850 175.800 0.121 0.000 1.078 4116 F CA -0.962 57.110 58.000 0.120 0.000 0.921 4116 F CB 1.458 40.512 39.000 0.089 0.000 1.232 4116 F HN 0.360 8.660 8.300 -0.000 0.000 0.459 4117 D N 1.460 121.998 120.400 0.230 0.000 2.372 4117 D HA 0.346 4.986 4.640 -0.000 0.000 0.243 4117 D C -0.539 175.768 176.300 0.010 0.000 1.121 4117 D CA 0.146 54.166 54.000 0.034 0.000 0.898 4117 D CB 1.819 42.628 40.800 0.015 0.000 1.202 4117 D HN 0.109 8.479 8.370 -0.000 0.000 0.428 4118 V N 2.882 122.732 119.914 -0.107 0.000 2.357 4118 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 4118 V C 0.329 176.371 176.094 -0.086 0.000 1.018 4118 V CA -0.701 61.552 62.300 -0.078 0.000 0.841 4118 V CB 1.328 33.091 31.823 -0.100 0.000 0.991 4118 V HN 0.285 8.475 8.190 -0.000 0.000 0.437 4119 K N 3.507 123.878 120.400 -0.049 0.000 2.156 4119 K HA 0.484 4.804 4.320 -0.000 0.000 0.254 4119 K C -0.039 176.542 176.600 -0.033 0.000 0.950 4119 K CA -0.764 55.500 56.287 -0.038 0.000 0.849 4119 K CB 1.490 33.978 32.500 -0.019 0.000 1.100 4119 K HN 0.814 9.064 8.250 -0.000 0.000 0.434 4120 N N 0.723 119.408 118.700 -0.025 0.000 2.366 4120 N HA 0.004 4.744 4.740 -0.000 0.000 0.277 4120 N C 0.472 175.974 175.510 -0.013 0.000 1.275 4120 N CA -0.152 52.887 53.050 -0.018 0.000 0.964 4120 N CB 0.344 38.824 38.487 -0.010 0.000 1.167 4120 N HN 0.403 8.783 8.380 -0.000 0.000 0.568 4121 E N -0.974 119.221 120.200 -0.009 0.000 2.268 4121 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 4121 E C 0.085 176.682 176.600 -0.005 0.000 0.995 4121 E CA 0.957 57.353 56.400 -0.007 0.000 0.836 4121 E CB -0.265 29.432 29.700 -0.005 0.000 0.763 4121 E HN 0.677 9.037 8.360 -0.000 0.000 0.491 4122 D N -1.087 119.311 120.400 -0.004 0.000 2.328 4122 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 4122 D C 1.062 177.360 176.300 -0.003 0.000 1.066 4122 D CA 0.745 54.743 54.000 -0.003 0.000 0.861 4122 D CB 0.155 40.954 40.800 -0.001 0.000 0.912 4122 D HN 0.229 8.599 8.370 -0.000 0.000 0.521 4123 G N 0.332 109.128 108.800 -0.005 0.000 2.205 4123 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 4123 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 4123 G C -0.070 174.825 174.900 -0.008 0.000 0.980 4123 G CA 0.199 45.295 45.100 -0.005 0.000 0.632 4123 G HN 0.387 8.677 8.290 -0.000 0.000 0.533 4124 D N 0.550 120.944 120.400 -0.009 0.000 2.382 4124 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 4124 D C 0.772 177.057 176.300 -0.025 0.000 1.120 4124 D CA -0.101 53.892 54.000 -0.012 0.000 0.890 4124 D CB 1.901 42.696 40.800 -0.007 0.000 1.201 4124 D HN 0.110 8.480 8.370 -0.000 0.000 0.433 4125 V N 2.972 122.866 119.914 -0.034 0.000 2.415 4125 V HA 0.026 4.146 4.120 -0.000 0.000 0.267 4125 V C 1.348 177.397 176.094 -0.075 0.000 1.042 4125 V CA -0.021 62.233 62.300 -0.076 0.000 1.000 4125 V CB 0.031 31.803 31.823 -0.086 0.000 1.015 4125 V HN 0.444 8.634 8.190 -0.000 0.000 0.478 4126 I N 1.887 122.404 120.570 -0.088 0.000 4.025 4126 I HA 0.787 4.957 4.170 -0.000 0.000 0.336 4126 I C 0.730 176.811 176.117 -0.060 0.000 1.390 4126 I CA 0.158 61.432 61.300 -0.043 0.000 1.099 4126 I CB 0.351 38.340 38.000 -0.019 0.000 1.049 4126 I HN 0.631 8.841 8.210 -0.000 0.000 0.394 4127 G N -0.072 108.611 108.800 -0.195 0.000 2.315 4127 G HA2 0.437 4.397 3.960 -0.000 0.000 0.294 4127 G HA3 0.437 4.397 3.960 -0.000 0.000 0.294 4127 G C -1.994 172.605 174.900 -0.503 0.000 1.300 4127 G CA -0.815 44.172 45.100 -0.188 0.000 0.843 4127 G HN 0.327 8.617 8.290 -0.000 0.000 0.527 4128 H N -0.975 118.132 119.070 0.061 0.000 2.895 4128 H HA 0.807 5.363 4.556 -0.000 0.000 0.373 4128 H C 0.164 175.563 175.328 0.119 0.000 1.174 4128 H CA 0.191 56.293 56.048 0.089 0.000 1.144 4128 H CB 2.074 31.885 29.762 0.082 0.000 1.793 4128 H HN 0.898 9.178 8.280 -0.000 0.000 0.551 4129 A N 1.594 124.593 122.820 0.298 0.000 2.356 4129 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 4129 A C -1.532 176.291 177.584 0.399 0.000 1.119 4129 A CA -0.610 51.603 52.037 0.294 0.000 0.790 4129 A CB 1.119 20.268 19.000 0.249 0.000 1.273 4129 A HN 0.472 8.622 8.150 -0.000 0.000 0.452 4130 L N 0.976 122.417 121.223 0.363 0.000 2.408 4130 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 4130 L C -0.109 176.969 176.870 0.347 0.000 0.986 4130 L CA -0.171 54.896 54.840 0.378 0.000 0.820 4130 L CB 1.942 44.193 42.059 0.320 0.000 1.303 4130 L HN 0.922 9.152 8.230 -0.000 0.000 0.411 4131 A N 6.284 129.319 122.820 0.357 0.000 2.260 4131 A HA 0.750 5.070 4.320 -0.000 0.000 0.312 4131 A C -0.568 177.141 177.584 0.209 0.000 1.321 4131 A CA -0.311 51.866 52.037 0.234 0.000 0.928 4131 A CB 0.175 19.307 19.000 0.219 0.000 1.158 4131 A HN 0.860 9.010 8.150 -0.000 0.000 0.542 4132 M N 2.422 122.115 119.600 0.155 0.000 2.365 4132 M HA 0.350 4.830 4.480 -0.000 0.000 0.287 4132 M C -0.813 175.495 176.300 0.012 0.000 1.154 4132 M CA -0.139 55.247 55.300 0.143 0.000 0.941 4132 M CB 1.458 34.166 32.600 0.180 0.000 1.704 4132 M HN 0.756 9.046 8.290 -0.000 0.000 0.479 4133 E N 2.685 122.884 120.200 -0.001 0.000 2.269 4133 E HA -0.241 4.109 4.350 -0.000 0.000 0.223 4133 E C 0.653 177.210 176.600 -0.071 0.000 1.244 4133 E CA 1.537 57.896 56.400 -0.068 0.000 0.713 4133 E CB -1.737 27.857 29.700 -0.178 0.000 1.178 4133 E HN 1.250 9.610 8.360 -0.000 0.000 0.370 4134 G N -0.087 108.693 108.800 -0.033 0.000 2.176 4134 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.253 4134 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.253 4134 G C 0.208 175.094 174.900 -0.023 0.000 0.979 4134 G CA 1.008 46.089 45.100 -0.030 0.000 0.641 4134 G HN 0.507 8.797 8.290 -0.000 0.000 0.530 4135 K N -0.778 119.615 120.400 -0.012 0.000 2.509 4135 K HA 0.779 5.099 4.320 -0.000 0.000 0.266 4135 K C -0.547 176.085 176.600 0.055 0.000 0.987 4135 K CA -0.990 55.305 56.287 0.014 0.000 0.868 4135 K CB 2.351 34.884 32.500 0.055 0.000 1.421 4135 K HN 0.303 8.553 8.250 -0.000 0.000 0.444 4136 V N 1.368 121.315 119.914 0.055 0.000 2.509 4136 V HA 0.499 4.619 4.120 -0.000 0.000 0.284 4136 V C 0.067 176.328 176.094 0.278 0.000 1.047 4136 V CA -0.675 61.706 62.300 0.135 0.000 0.952 4136 V CB 0.516 32.398 31.823 0.099 0.000 0.988 4136 V HN 0.907 9.097 8.190 -0.000 0.000 0.469 4137 M N 3.513 123.303 119.600 0.318 0.000 2.470 4137 M HA 0.818 5.298 4.480 -0.000 0.000 0.285 4137 M C -1.349 175.132 176.300 0.302 0.000 1.213 4137 M CA -0.839 54.679 55.300 0.363 0.000 0.901 4137 M CB 2.782 35.557 32.600 0.292 0.000 1.718 4137 M HN 0.722 9.012 8.290 -0.000 0.000 0.469 4138 K N 0.220 120.775 120.400 0.259 0.000 2.536 4138 K HA 0.821 5.141 4.320 -0.000 0.000 0.269 4138 K C -3.450 173.216 176.600 0.111 0.000 0.965 4138 K CA -1.856 54.518 56.287 0.146 0.000 0.860 4138 K CB 1.993 34.512 32.500 0.032 0.000 1.423 4138 K HN 0.272 8.522 8.250 -0.000 0.000 0.438 4139 P HA 0.021 4.441 4.420 -0.000 0.000 0.271 4139 P C 0.258 177.534 177.300 -0.039 0.000 1.216 4139 P CA -0.527 62.587 63.100 0.023 0.000 0.771 4139 P CB 0.603 32.260 31.700 -0.071 0.000 0.864 4140 L N 4.443 125.693 121.223 0.045 0.000 2.141 4140 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 4140 L C 2.183 179.061 176.870 0.014 0.000 1.094 4140 L CA 1.712 56.571 54.840 0.032 0.000 0.763 4140 L CB -1.155 40.954 42.059 0.084 0.000 0.908 4140 L HN 0.523 8.753 8.230 -0.000 0.000 0.437 4141 H N -1.695 117.391 119.070 0.027 0.000 2.545 4141 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 4141 H C 0.253 175.595 175.328 0.023 0.000 1.020 4141 H CA 0.521 56.583 56.048 0.022 0.000 1.243 4141 H CB -0.757 29.019 29.762 0.023 0.000 1.377 4141 H HN 0.216 8.496 8.280 -0.000 0.000 0.581 4142 V N 4.139 123.832 119.914 -0.370 0.000 2.352 4142 V HA 0.033 4.153 4.120 -0.000 0.000 0.253 4142 V C 0.241 176.263 176.094 -0.121 0.000 1.083 4142 V CA -0.232 61.921 62.300 -0.246 0.000 0.993 4142 V CB 0.347 32.013 31.823 -0.263 0.000 1.111 4142 V HN 0.280 8.470 8.190 -0.000 0.000 0.490 4143 K N 4.752 125.116 120.400 -0.059 0.000 2.206 4143 K HA 0.605 4.925 4.320 -0.000 0.000 0.268 4143 K C 0.415 176.984 176.600 -0.052 0.000 1.111 4143 K CA -0.012 56.245 56.287 -0.050 0.000 0.955 4143 K CB 1.455 33.945 32.500 -0.015 0.000 1.406 4143 K HN 0.752 9.002 8.250 -0.000 0.000 0.427 4144 G N 0.936 109.690 108.800 -0.077 0.000 2.634 4144 G HA2 0.302 4.262 3.960 -0.000 0.000 0.309 4144 G HA3 0.302 4.262 3.960 -0.000 0.000 0.309 4144 G C -1.333 173.519 174.900 -0.081 0.000 1.299 4144 G CA -0.487 44.574 45.100 -0.066 0.000 0.798 4144 G HN 0.202 8.492 8.290 -0.000 0.000 0.490 4145 T N 0.992 115.511 114.554 -0.059 0.000 2.823 4145 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 4145 T C 0.260 174.939 174.700 -0.035 0.000 0.998 4145 T CA -0.191 61.880 62.100 -0.050 0.000 0.994 4145 T CB 1.483 70.337 68.868 -0.023 0.000 0.960 4145 T HN 0.402 8.642 8.240 -0.000 0.000 0.448 4146 I N 2.686 123.236 120.570 -0.032 0.000 2.517 4146 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 4146 I C 0.706 176.863 176.117 0.068 0.000 1.106 4146 I CA -0.170 61.139 61.300 0.017 0.000 1.402 4146 I CB 0.396 38.401 38.000 0.008 0.000 1.399 4146 I HN 0.633 8.843 8.210 -0.000 0.000 0.535 4147 D N 7.289 127.754 120.400 0.107 0.000 2.662 4147 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 4147 D C -0.395 176.032 176.300 0.212 0.000 1.090 4147 D CA 0.798 54.874 54.000 0.126 0.000 1.118 4147 D CB -0.200 40.672 40.800 0.119 0.000 1.129 4147 D HN 0.375 8.745 8.370 -0.000 0.000 0.472 4148 H N 1.705 120.795 119.070 0.033 0.000 3.129 4148 H HA 0.131 4.687 4.556 -0.000 0.000 0.342 4148 H C -2.281 173.039 175.328 -0.014 0.000 1.092 4148 H CA -1.127 54.927 56.048 0.010 0.000 1.310 4148 H CB 2.236 31.932 29.762 -0.111 0.000 1.932 4148 H HN 0.009 8.289 8.280 -0.000 0.000 0.507 4149 P HA -0.140 4.280 4.420 -0.000 0.000 0.216 4149 P C 1.215 178.510 177.300 -0.009 0.000 1.150 4149 P CA 0.994 64.004 63.100 -0.150 0.000 0.837 4149 P CB 0.742 32.319 31.700 -0.205 0.000 0.786 4150 V N 0.483 120.475 119.914 0.130 0.000 2.300 4150 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 4150 V C 2.857 179.036 176.094 0.141 0.000 1.034 4150 V CA 1.156 63.560 62.300 0.172 0.000 1.021 4150 V CB -1.331 30.616 31.823 0.207 0.000 0.662 4150 V HN -0.056 8.134 8.190 -0.000 0.000 0.458 4151 L N 1.549 122.873 121.223 0.169 0.000 2.187 4151 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 4151 L C 2.578 179.528 176.870 0.133 0.000 1.100 4151 L CA 1.764 56.612 54.840 0.014 0.000 0.765 4151 L CB -0.910 41.003 42.059 -0.243 0.000 0.904 4151 L HN 0.566 8.796 8.230 -0.000 0.000 0.437 4152 S N -0.596 115.176 115.700 0.119 0.000 2.481 4152 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 4152 S C 1.609 176.269 174.600 0.100 0.000 0.996 4152 S CA 0.480 58.740 58.200 0.099 0.000 0.942 4152 S CB -0.163 63.071 63.200 0.057 0.000 0.768 4152 S HN 0.456 8.766 8.310 -0.000 0.000 0.520 4153 K N 0.726 121.177 120.400 0.083 0.000 2.387 4153 K HA 0.360 4.680 4.320 -0.000 0.000 0.198 4153 K C -0.252 176.378 176.600 0.050 0.000 1.022 4153 K CA -0.129 56.192 56.287 0.057 0.000 1.128 4153 K CB 0.081 32.599 32.500 0.031 0.000 0.853 4153 K HN 0.387 8.637 8.250 -0.000 0.000 0.523 4154 L N 2.323 123.590 121.223 0.074 0.000 2.375 4154 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 4154 L C 0.344 177.240 176.870 0.043 0.000 1.107 4154 L CA -0.850 53.973 54.840 -0.029 0.000 0.806 4154 L CB 0.563 42.496 42.059 -0.210 0.000 1.146 4154 L HN -0.003 8.227 8.230 -0.000 0.000 0.447 4155 K N 2.439 122.806 120.400 -0.055 0.000 2.234 4155 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 4155 K C -1.276 175.274 176.600 -0.084 0.000 1.038 4155 K CA -0.171 56.128 56.287 0.021 0.000 0.888 4155 K CB 0.929 33.420 32.500 -0.015 0.000 1.091 4155 K HN 0.187 8.437 8.250 -0.000 0.000 0.467 4156 F N 1.097 120.983 119.950 -0.108 0.000 2.377 4156 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 4156 F C 0.760 176.418 175.800 -0.238 0.000 1.094 4156 F CA -0.226 57.673 58.000 -0.168 0.000 1.093 4156 F CB 1.656 40.594 39.000 -0.104 0.000 1.214 4156 F HN 0.380 8.680 8.300 -0.000 0.000 0.518 4157 T N 3.157 117.517 114.554 -0.323 0.000 2.770 4157 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 4157 T C -0.252 174.247 174.700 -0.335 0.000 0.988 4157 T CA -0.949 60.886 62.100 -0.442 0.000 0.957 4157 T CB 0.551 68.915 68.868 -0.839 0.000 0.930 4157 T HN 0.336 8.576 8.240 -0.000 0.000 0.443 4158 K N 1.752 122.128 120.400 -0.041 0.000 2.326 4158 K HA 0.331 4.651 4.320 -0.000 0.000 0.275 4158 K C 0.439 177.193 176.600 0.257 0.000 1.018 4158 K CA -0.264 56.093 56.287 0.116 0.000 0.962 4158 K CB 0.687 33.237 32.500 0.084 0.000 0.953 4158 K HN 0.429 8.679 8.250 -0.000 0.000 0.475 4159 S N 1.569 117.480 115.700 0.352 0.000 2.204 4159 S HA 0.088 4.558 4.470 -0.000 0.000 0.178 4159 S C 0.616 175.368 174.600 0.254 0.000 1.493 4159 S CA -0.510 57.930 58.200 0.400 0.000 1.266 4159 S CB 0.036 63.548 63.200 0.521 0.000 1.232 4159 S HN 0.629 8.939 8.310 -0.000 0.000 0.406 4160 S N 1.870 117.651 115.700 0.134 0.000 2.389 4160 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 4160 S C 2.236 176.788 174.600 -0.080 0.000 1.052 4160 S CA 1.706 59.929 58.200 0.039 0.000 1.053 4160 S CB -0.449 62.763 63.200 0.020 0.000 0.886 4160 S HN 0.872 9.182 8.310 -0.000 0.000 0.456 4161 A N -0.066 122.616 122.820 -0.231 0.000 2.070 4161 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 4161 A C 1.392 178.502 177.584 -0.789 0.000 1.159 4161 A CA 1.108 52.816 52.037 -0.549 0.000 0.656 4161 A CB -0.584 17.960 19.000 -0.761 0.000 0.800 4161 A HN 0.682 8.832 8.150 -0.000 0.000 0.453 4162 Y N -1.715 118.586 120.300 0.002 0.000 2.531 4162 Y HA 0.253 4.803 4.550 -0.000 0.000 0.249 4162 Y C 0.664 176.566 175.900 0.003 0.000 1.168 4162 Y CA -0.311 57.770 58.100 -0.031 0.000 1.226 4162 Y CB 0.288 38.706 38.460 -0.069 0.000 1.177 4162 Y HN 0.397 8.677 8.280 -0.000 0.000 0.527 4163 D N 0.406 120.858 120.400 0.087 0.000 2.751 4163 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 4163 D C -0.510 175.889 176.300 0.165 0.000 1.149 4163 D CA 0.789 54.861 54.000 0.120 0.000 0.682 4163 D CB -0.641 40.231 40.800 0.120 0.000 1.068 4163 D HN 0.060 8.430 8.370 -0.000 0.000 0.429 4164 M N 0.099 119.825 119.600 0.209 0.000 2.716 4164 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 4164 M C -0.077 176.409 176.300 0.310 0.000 1.223 4164 M CA -0.607 54.843 55.300 0.249 0.000 0.871 4164 M CB 1.988 34.754 32.600 0.277 0.000 1.739 4164 M HN 0.161 8.451 8.290 -0.000 0.000 0.475 4165 E N 1.491 121.904 120.200 0.355 0.000 2.290 4165 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 4165 E C -1.978 174.997 176.600 0.624 0.000 0.889 4165 E CA -0.409 56.226 56.400 0.392 0.000 0.760 4165 E CB 2.069 31.876 29.700 0.178 0.000 1.206 4165 E HN 0.448 8.808 8.360 -0.000 0.000 0.419 4166 F N 1.648 121.816 119.950 0.362 0.000 2.629 4166 F HA 0.960 5.487 4.527 -0.000 0.000 0.316 4166 F C -1.182 174.536 175.800 -0.136 0.000 1.081 4166 F CA -1.088 57.046 58.000 0.223 0.000 0.954 4166 F CB 1.306 40.372 39.000 0.110 0.000 1.337 4166 F HN 0.438 8.738 8.300 -0.000 0.000 0.474 4167 A N 1.164 123.821 122.820 -0.272 0.000 2.594 4167 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 4167 A C -1.474 175.978 177.584 -0.220 0.000 1.071 4167 A CA -0.883 50.822 52.037 -0.552 0.000 0.685 4167 A CB 1.666 19.893 19.000 -1.288 0.000 1.285 4167 A HN 1.007 9.157 8.150 -0.000 0.000 0.405 4168 Q N 1.081 120.779 119.800 -0.170 0.000 2.332 4168 Q HA 0.478 4.818 4.340 -0.000 0.000 0.263 4168 Q C -0.959 174.973 176.000 -0.114 0.000 0.979 4168 Q CA -0.148 55.602 55.803 -0.088 0.000 0.885 4168 Q CB 0.415 29.114 28.738 -0.065 0.000 1.218 4168 Q HN 0.674 8.944 8.270 -0.000 0.000 0.405 4169 L N 6.344 127.521 121.223 -0.076 0.000 2.426 4169 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 4169 L C -1.951 174.878 176.870 -0.068 0.000 1.169 4169 L CA -1.921 52.871 54.840 -0.079 0.000 0.836 4169 L CB 0.581 42.611 42.059 -0.048 0.000 1.112 4169 L HN 0.623 8.853 8.230 -0.000 0.000 0.465 4170 P HA -0.026 4.394 4.420 -0.000 0.000 0.270 4170 P C 0.934 178.215 177.300 -0.030 0.000 1.223 4170 P CA -0.333 62.739 63.100 -0.046 0.000 0.785 4170 P CB 0.626 32.304 31.700 -0.036 0.000 0.923 4171 V N 1.471 121.372 119.914 -0.021 0.000 2.317 4171 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 4171 V C 2.044 178.133 176.094 -0.008 0.000 1.065 4171 V CA 2.626 64.918 62.300 -0.014 0.000 1.049 4171 V CB -1.539 30.278 31.823 -0.010 0.000 0.651 4171 V HN 0.691 8.881 8.190 -0.000 0.000 0.450 4172 N N 0.318 119.016 118.700 -0.002 0.000 2.289 4172 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 4172 N C 1.518 177.032 175.510 0.007 0.000 1.016 4172 N CA 1.712 54.766 53.050 0.007 0.000 0.872 4172 N CB -0.547 37.951 38.487 0.019 0.000 0.973 4172 N HN 0.481 8.861 8.380 -0.000 0.000 0.433 4173 M N -0.503 119.096 119.600 -0.002 0.000 2.541 4173 M HA 0.192 4.672 4.480 -0.000 0.000 0.252 4173 M C 1.520 177.815 176.300 -0.007 0.000 1.125 4173 M CA 0.286 55.586 55.300 -0.000 0.000 1.091 4173 M CB 0.141 32.731 32.600 -0.018 0.000 1.420 4173 M HN 0.110 8.400 8.290 -0.000 0.000 0.486 4174 R N 0.243 120.736 120.500 -0.012 0.000 2.189 4174 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 4174 R C 2.384 178.676 176.300 -0.013 0.000 1.092 4174 R CA 1.551 57.643 56.100 -0.013 0.000 0.989 4174 R CB -0.496 29.795 30.300 -0.015 0.000 0.876 4174 R HN 0.431 8.701 8.270 -0.000 0.000 0.457 4175 S N 2.101 117.793 115.700 -0.013 0.000 2.363 4175 S HA -0.209 4.261 4.470 -0.000 0.000 0.218 4175 S C 1.480 176.067 174.600 -0.023 0.000 1.035 4175 S CA 1.467 59.658 58.200 -0.014 0.000 1.043 4175 S CB -0.361 62.833 63.200 -0.011 0.000 0.986 4175 S HN 0.466 8.776 8.310 -0.000 0.000 0.423 4176 E N 2.148 122.325 120.200 -0.038 0.000 2.370 4176 E HA 0.671 5.021 4.350 -0.000 0.000 0.194 4176 E C 0.257 176.786 176.600 -0.119 0.000 1.057 4176 E CA 0.069 56.427 56.400 -0.069 0.000 1.011 4176 E CB -0.335 29.317 29.700 -0.081 0.000 1.132 4176 E HN 0.652 9.012 8.360 -0.000 0.000 0.450 4177 A N 0.701 123.478 122.820 -0.071 0.000 2.448 4177 A HA 0.307 4.627 4.320 -0.000 0.000 0.239 4177 A C -0.297 177.265 177.584 -0.036 0.000 1.080 4177 A CA -0.428 51.570 52.037 -0.066 0.000 0.779 4177 A CB -0.050 18.952 19.000 0.003 0.000 1.026 4177 A HN 0.303 8.453 8.150 -0.000 0.000 0.499 4178 F N 0.352 120.322 119.950 0.034 0.000 2.553 4178 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 4178 F C 1.405 177.222 175.800 0.029 0.000 1.142 4178 F CA 0.861 58.881 58.000 0.034 0.000 1.322 4178 F CB 0.629 39.660 39.000 0.053 0.000 1.126 4178 F HN 0.447 8.747 8.300 -0.000 0.000 0.599 4179 T N 3.413 118.140 114.554 0.289 0.000 2.795 4179 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 4179 T C -1.194 173.584 174.700 0.130 0.000 0.980 4179 T CA -0.213 61.979 62.100 0.153 0.000 1.012 4179 T CB 0.352 69.280 68.868 0.100 0.000 0.936 4179 T HN 0.359 8.599 8.240 -0.000 0.000 0.457 4180 Y N 2.070 122.368 120.300 -0.004 0.000 2.361 4180 Y HA 0.569 5.119 4.550 0.000 0.000 0.332 4180 Y C 0.247 176.160 175.900 0.022 0.000 1.101 4180 Y CA -0.394 57.699 58.100 -0.012 0.000 1.137 4180 Y CB 1.644 40.038 38.460 -0.109 0.000 1.207 4180 Y HN 0.562 8.842 8.280 -0.000 0.000 0.463 4181 T N 2.777 116.896 114.554 -0.725 0.000 2.881 4181 T HA 0.276 4.626 4.350 -0.000 0.000 0.290 4181 T C 0.328 174.797 174.700 -0.385 0.000 1.000 4181 T CA -0.055 61.845 62.100 -0.333 0.000 0.978 4181 T CB 0.762 69.537 68.868 -0.153 0.000 0.997 4181 T HN 0.751 8.991 8.240 -0.000 0.000 0.443 4182 S N 2.805 118.495 115.700 -0.016 0.000 2.528 4182 S HA 0.194 4.664 4.470 -0.000 0.000 0.219 4182 S C 0.413 174.784 174.600 -0.382 0.000 0.985 4182 S CA -0.044 58.171 58.200 0.025 0.000 0.914 4182 S CB -0.133 63.156 63.200 0.149 0.000 0.776 4182 S HN 0.660 8.970 8.310 -0.000 0.000 0.526 4183 E N 2.700 122.765 120.200 -0.226 0.000 2.052 4183 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 4183 E C -0.870 175.656 176.600 -0.124 0.000 1.071 4183 E CA -0.184 56.091 56.400 -0.210 0.000 0.851 4183 E CB 0.318 29.977 29.700 -0.068 0.000 1.066 4183 E HN 0.741 9.101 8.360 -0.000 0.000 0.396 4184 H N 1.757 120.843 119.070 0.027 0.000 2.750 4184 H HA 0.319 4.875 4.556 -0.000 0.000 0.261 4184 H C -2.745 172.675 175.328 0.153 0.000 1.387 4184 H CA -2.191 53.896 56.048 0.066 0.000 1.557 4184 H CB -0.196 29.440 29.762 -0.209 0.000 1.756 4184 H HN 0.267 8.547 8.280 -0.000 0.000 0.580 4185 P HA 0.038 4.458 4.420 -0.000 0.000 0.271 4185 P C -0.070 177.462 177.300 0.386 0.000 1.244 4185 P CA -0.303 62.961 63.100 0.273 0.000 0.793 4185 P CB 1.434 33.224 31.700 0.151 0.000 0.984 4186 E N -0.317 120.002 120.200 0.199 0.000 2.481 4186 E HA 0.326 4.676 4.350 -0.000 0.000 0.263 4186 E C 0.749 177.404 176.600 0.092 0.000 0.992 4186 E CA 0.730 57.178 56.400 0.082 0.000 0.938 4186 E CB -0.039 29.602 29.700 -0.098 0.000 0.933 4186 E HN 0.763 9.123 8.360 -0.000 0.000 0.453 4187 G N 1.542 110.344 108.800 0.004 0.000 2.356 4187 G HA2 0.101 4.061 3.960 -0.000 0.000 0.266 4187 G HA3 0.101 4.061 3.960 -0.000 0.000 0.266 4187 G C -1.740 172.926 174.900 -0.390 0.000 1.312 4187 G CA -1.075 43.905 45.100 -0.199 0.000 0.922 4187 G HN 0.292 8.582 8.290 -0.000 0.000 0.480 4188 F N 0.843 120.800 119.950 0.012 0.000 2.444 4188 F HA 0.800 5.327 4.527 0.000 0.000 0.342 4188 F C 0.095 175.748 175.800 -0.245 0.000 1.121 4188 F CA -0.443 57.573 58.000 0.027 0.000 0.997 4188 F CB 1.618 40.629 39.000 0.018 0.000 1.130 4188 F HN 0.440 8.740 8.300 -0.000 0.000 0.454 4189 Y N 1.236 121.697 120.300 0.269 0.000 2.772 4189 Y HA 0.506 5.056 4.550 0.000 0.000 0.324 4189 Y C 0.015 176.024 175.900 0.182 0.000 1.169 4189 Y CA -1.029 57.178 58.100 0.177 0.000 1.198 4189 Y CB 1.505 40.042 38.460 0.128 0.000 1.402 4189 Y HN 0.542 8.822 8.280 -0.000 0.000 0.577 4190 N N -0.367 118.506 118.700 0.288 0.000 2.396 4190 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 4190 N C -1.960 173.741 175.510 0.318 0.000 1.218 4190 N CA -0.660 52.551 53.050 0.269 0.000 0.812 4190 N CB 2.904 41.492 38.487 0.169 0.000 1.592 4190 N HN 0.798 9.178 8.380 -0.000 0.000 0.480 4191 W N 0.545 121.867 121.300 0.037 0.000 3.018 4191 W HA 0.398 5.058 4.660 -0.000 0.000 0.382 4191 W C 0.872 177.380 176.519 -0.017 0.000 1.161 4191 W CA -0.554 56.793 57.345 0.002 0.000 1.144 4191 W CB -0.544 28.924 29.460 0.013 0.000 1.499 4191 W HN 0.710 8.890 8.180 -0.000 0.000 0.596 4192 H N 0.039 118.847 119.070 -0.436 0.000 2.394 4192 H HA -0.196 4.360 4.556 0.000 0.000 0.297 4192 H C 1.011 175.814 175.328 -0.876 0.000 1.113 4192 H CA 2.591 58.202 56.048 -0.727 0.000 1.277 4192 H CB 0.063 29.266 29.762 -0.932 0.000 1.370 4192 H HN 0.306 8.586 8.280 -0.000 0.000 0.506 4193 H N -0.677 117.760 119.070 -1.056 0.000 2.529 4193 H HA 0.281 4.837 4.556 -0.000 0.000 0.277 4193 H C 1.202 176.462 175.328 -0.114 0.000 1.004 4193 H CA 0.724 56.421 56.048 -0.586 0.000 1.167 4193 H CB 0.693 30.133 29.762 -0.537 0.000 1.445 4193 H HN 0.580 8.860 8.280 -0.000 0.000 0.554 4194 G N -0.072 108.794 108.800 0.110 0.000 2.278 4194 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 4194 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 4194 G C -1.152 173.960 174.900 0.354 0.000 1.329 4194 G CA -0.502 44.730 45.100 0.220 0.000 1.017 4194 G HN 0.405 8.695 8.290 -0.000 0.000 0.472 4195 A N -1.066 121.910 122.820 0.261 0.000 2.407 4195 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 4195 A C 0.125 177.905 177.584 0.327 0.000 1.082 4195 A CA 0.302 52.498 52.037 0.264 0.000 0.785 4195 A CB 0.780 19.874 19.000 0.158 0.000 1.020 4195 A HN 1.784 9.934 8.150 -0.000 0.000 0.489 4196 V N 2.352 122.478 119.914 0.354 0.000 2.638 4196 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 4196 V C -0.115 176.235 176.094 0.428 0.000 1.052 4196 V CA -0.556 61.917 62.300 0.289 0.000 0.885 4196 V CB 1.564 33.462 31.823 0.126 0.000 0.999 4196 V HN 1.017 9.207 8.190 -0.000 0.000 0.424 4197 Q N 2.658 122.658 119.800 0.334 0.000 2.256 4197 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 4197 Q C -1.989 174.106 176.000 0.158 0.000 0.936 4197 Q CA -0.662 55.227 55.803 0.142 0.000 0.903 4197 Q CB 1.781 30.576 28.738 0.095 0.000 1.263 4197 Q HN 0.732 9.002 8.270 -0.000 0.000 0.440 4198 Y N 2.370 122.603 120.300 -0.112 0.000 2.338 4198 Y HA 0.530 5.080 4.550 -0.000 0.000 0.328 4198 Y C -1.310 174.421 175.900 -0.282 0.000 0.965 4198 Y CA -0.441 57.474 58.100 -0.309 0.000 1.208 4198 Y CB 1.544 39.730 38.460 -0.456 0.000 1.132 4198 Y HN 0.568 8.848 8.280 -0.000 0.000 0.469 4199 S N 3.434 118.719 115.700 -0.690 0.000 2.537 4199 S HA 0.528 4.998 4.470 -0.000 0.000 0.270 4199 S C 0.091 174.371 174.600 -0.534 0.000 1.142 4199 S CA -0.062 57.807 58.200 -0.551 0.000 0.870 4199 S CB 0.929 63.948 63.200 -0.302 0.000 1.112 4199 S HN 1.700 10.010 8.310 -0.000 0.000 0.466 4200 G N 2.023 110.565 108.800 -0.428 0.000 2.341 4200 G HA2 0.059 4.019 3.960 -0.000 0.000 0.292 4200 G HA3 0.059 4.019 3.960 -0.000 0.000 0.292 4200 G C 1.403 176.090 174.900 -0.354 0.000 1.021 4200 G CA 1.036 45.951 45.100 -0.309 0.000 0.905 4200 G HN 2.324 10.614 8.290 -0.000 0.000 0.508 4201 G N -1.686 106.774 108.800 -0.566 0.000 2.166 4201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 4201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 4201 G C 0.346 175.053 174.900 -0.323 0.000 0.986 4201 G CA 1.091 45.936 45.100 -0.425 0.000 0.683 4201 G HN 1.226 9.516 8.290 -0.000 0.000 0.527 4202 R N -1.105 119.109 120.500 -0.477 0.000 2.686 4202 R HA 0.598 4.938 4.340 -0.000 0.000 0.283 4202 R C -1.183 175.019 176.300 -0.163 0.000 0.978 4202 R CA -0.894 55.082 56.100 -0.206 0.000 0.897 4202 R CB 1.246 31.470 30.300 -0.126 0.000 1.192 4202 R HN 0.045 8.315 8.270 -0.000 0.000 0.457 4203 F N 1.509 121.518 119.950 0.098 0.000 2.391 4203 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 4203 F C 0.835 176.612 175.800 -0.037 0.000 1.122 4203 F CA -0.220 57.806 58.000 0.043 0.000 1.120 4203 F CB 1.727 40.667 39.000 -0.101 0.000 1.142 4203 F HN 0.421 8.721 8.300 -0.000 0.000 0.483 4204 T N 2.750 117.396 114.554 0.153 0.000 2.908 4204 T HA 0.889 5.239 4.350 -0.000 0.000 0.290 4204 T C -0.482 174.283 174.700 0.107 0.000 1.034 4204 T CA -0.764 61.392 62.100 0.094 0.000 1.010 4204 T CB 1.948 70.859 68.868 0.071 0.000 1.068 4204 T HN 0.535 8.775 8.240 -0.000 0.000 0.481 4205 I N -1.912 118.719 120.570 0.102 0.000 3.145 4205 I HA 0.780 4.950 4.170 -0.000 0.000 0.313 4205 I C -3.209 173.004 176.117 0.160 0.000 1.122 4205 I CA -3.553 57.833 61.300 0.144 0.000 0.987 4205 I CB 1.875 39.961 38.000 0.142 0.000 1.236 4205 I HN 0.323 8.533 8.210 -0.000 0.000 0.453 4206 P HA 0.149 4.569 4.420 -0.000 0.000 0.272 4206 P C -1.016 176.364 177.300 0.134 0.000 1.223 4206 P CA -0.343 62.839 63.100 0.136 0.000 0.784 4206 P CB 0.478 32.254 31.700 0.126 0.000 0.923 4207 R N 1.657 122.219 120.500 0.103 0.000 2.543 4207 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 4207 R C 0.888 177.232 176.300 0.073 0.000 1.074 4207 R CA 0.910 57.067 56.100 0.096 0.000 1.076 4207 R CB -0.571 29.774 30.300 0.075 0.000 0.993 4207 R HN 0.825 9.095 8.270 -0.000 0.000 0.459 4208 G N 1.993 110.829 108.800 0.061 0.000 2.147 4208 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 4208 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 4208 G C 0.216 175.105 174.900 -0.018 0.000 1.005 4208 G CA 0.215 45.323 45.100 0.014 0.000 0.713 4208 G HN 0.479 8.769 8.290 -0.000 0.000 0.515 4209 V N -0.563 119.358 119.914 0.010 0.000 3.013 4209 V HA 0.494 4.614 4.120 -0.000 0.000 0.238 4209 V C 1.821 177.829 176.094 -0.142 0.000 1.161 4209 V CA 1.486 63.775 62.300 -0.018 0.000 1.170 4209 V CB 0.466 32.375 31.823 0.144 0.000 0.917 4209 V HN 0.825 9.015 8.190 -0.000 0.000 0.478 4210 G N -0.879 107.892 108.800 -0.047 0.000 2.389 4210 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 4210 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 4210 G C -0.237 174.011 174.900 -1.088 0.000 1.133 4210 G CA 0.315 45.216 45.100 -0.332 0.000 0.891 4210 G HN 0.585 8.875 8.290 -0.000 0.000 0.485 4211 G N -0.077 107.896 108.800 -1.377 0.000 2.510 4211 G HA2 0.451 4.411 3.960 -0.000 0.000 0.277 4211 G HA3 0.451 4.411 3.960 -0.000 0.000 0.277 4211 G C -0.549 173.901 174.900 -0.750 0.000 1.223 4211 G CA -0.884 43.374 45.100 -1.404 0.000 0.887 4211 G HN 0.745 9.035 8.290 -0.000 0.000 0.485 4212 R N 0.209 120.522 120.500 -0.311 0.000 2.494 4212 R HA 0.374 4.714 4.340 -0.000 0.000 0.291 4212 R C 1.284 177.602 176.300 0.030 0.000 0.953 4212 R CA 2.067 58.157 56.100 -0.015 0.000 1.098 4212 R CB -0.236 30.068 30.300 0.007 0.000 0.911 4212 R HN 2.122 10.392 8.270 -0.000 0.000 0.407 4213 G N 3.408 112.291 108.800 0.139 0.000 2.234 4213 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 4213 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 4213 G C 0.389 175.463 174.900 0.290 0.000 0.997 4213 G CA 0.235 45.416 45.100 0.136 0.000 0.623 4213 G HN 0.707 8.997 8.290 -0.000 0.000 0.514 4214 D N 1.324 121.932 120.400 0.347 0.000 2.355 4214 D HA 0.350 4.990 4.640 -0.000 0.000 0.218 4214 D C 1.798 178.467 176.300 0.614 0.000 1.004 4214 D CA 1.118 55.409 54.000 0.484 0.000 0.880 4214 D CB -0.124 40.980 40.800 0.506 0.000 0.911 4214 D HN 0.828 9.198 8.370 -0.000 0.000 0.528 4215 S N -0.417 115.613 115.700 0.550 0.000 2.510 4215 S HA 0.453 4.923 4.470 -0.000 0.000 0.279 4215 S C 1.414 176.211 174.600 0.329 0.000 1.284 4215 S CA 0.398 58.849 58.200 0.419 0.000 1.059 4215 S CB 0.454 63.853 63.200 0.333 0.000 0.901 4215 S HN 0.219 8.529 8.310 -0.000 0.000 0.491 4216 G N 2.315 111.284 108.800 0.281 0.000 2.253 4216 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.209 4216 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.209 4216 G C 0.276 175.313 174.900 0.228 0.000 0.997 4216 G CA -0.304 44.947 45.100 0.252 0.000 0.640 4216 G HN 0.787 9.077 8.290 -0.000 0.000 0.496 4217 R N 1.905 122.537 120.500 0.220 0.000 2.543 4217 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 4217 R C -2.305 174.086 176.300 0.152 0.000 1.074 4217 R CA -0.884 55.286 56.100 0.118 0.000 1.076 4217 R CB 0.786 31.178 30.300 0.153 0.000 0.993 4217 R HN 0.260 8.530 8.270 -0.000 0.000 0.459 4218 P HA 0.277 4.697 4.420 -0.000 0.000 0.282 4218 P C -0.482 176.809 177.300 -0.014 0.000 1.259 4218 P CA -0.382 62.701 63.100 -0.029 0.000 0.826 4218 P CB 1.051 32.624 31.700 -0.211 0.000 1.064 4219 I N 2.355 122.838 120.570 -0.145 0.000 2.354 4219 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 4219 I C 0.585 176.612 176.117 -0.149 0.000 0.989 4219 I CA -0.641 60.549 61.300 -0.185 0.000 1.188 4219 I CB 1.075 38.729 38.000 -0.576 0.000 1.342 4219 I HN 0.087 8.297 8.210 -0.000 0.000 0.457 4220 M N 4.800 124.390 119.600 -0.016 0.000 2.537 4220 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 4220 M C -0.567 175.832 176.300 0.165 0.000 1.187 4220 M CA -0.806 54.497 55.300 0.004 0.000 0.993 4220 M CB 1.533 34.128 32.600 -0.010 0.000 1.666 4220 M HN 0.475 8.765 8.290 -0.000 0.000 0.461 4221 D N 0.413 120.901 120.400 0.146 0.000 2.487 4221 D HA 0.242 4.883 4.640 -0.000 0.000 0.262 4221 D C 0.195 176.518 176.300 0.037 0.000 1.130 4221 D CA -0.496 53.599 54.000 0.159 0.000 1.038 4221 D CB 0.300 41.237 40.800 0.229 0.000 1.142 4221 D HN 0.356 8.726 8.370 -0.000 0.000 0.575 4222 N N -1.146 117.541 118.700 -0.021 0.000 2.609 4222 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 4222 N C 0.743 176.261 175.510 0.013 0.000 1.157 4222 N CA 0.760 53.804 53.050 -0.011 0.000 0.918 4222 N CB -0.179 38.288 38.487 -0.034 0.000 0.978 4222 N HN 0.508 8.888 8.380 -0.000 0.000 0.448 4223 S N -2.118 113.598 115.700 0.026 0.000 2.650 4223 S HA 0.369 4.839 4.470 -0.000 0.000 0.240 4223 S C 1.172 175.803 174.600 0.050 0.000 1.007 4223 S CA 0.129 58.349 58.200 0.033 0.000 0.984 4223 S CB 0.326 63.544 63.200 0.030 0.000 0.910 4223 S HN 0.265 8.575 8.310 -0.000 0.000 0.509 4224 G N 1.519 110.354 108.800 0.058 0.000 2.143 4224 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 4224 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 4224 G C 0.014 174.974 174.900 0.101 0.000 0.981 4224 G CA -0.056 45.101 45.100 0.095 0.000 0.665 4224 G HN 0.618 8.908 8.290 -0.000 0.000 0.528 4225 R N -0.749 119.774 120.500 0.038 0.000 2.536 4225 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 4225 R C 0.106 176.339 176.300 -0.112 0.000 1.001 4225 R CA -0.788 55.310 56.100 -0.004 0.000 1.027 4225 R CB 1.820 32.109 30.300 -0.019 0.000 1.096 4225 R HN 0.056 8.326 8.270 -0.000 0.000 0.502 4226 V N 2.617 122.425 119.914 -0.177 0.000 2.461 4226 V HA 0.055 4.175 4.120 -0.000 0.000 0.275 4226 V C 0.766 176.652 176.094 -0.347 0.000 1.047 4226 V CA 0.002 62.166 62.300 -0.227 0.000 0.955 4226 V CB 1.600 33.337 31.823 -0.143 0.000 0.988 4226 V HN 0.651 8.841 8.190 -0.000 0.000 0.471 4227 V N 3.797 123.539 119.914 -0.287 0.000 3.621 4227 V HA 0.583 4.703 4.120 -0.000 0.000 0.263 4227 V C 0.594 176.551 176.094 -0.228 0.000 1.272 4227 V CA 1.164 63.239 62.300 -0.375 0.000 1.080 4227 V CB 0.546 32.126 31.823 -0.404 0.000 0.816 4227 V HN 0.999 9.189 8.190 -0.000 0.000 0.451 4228 A N -0.479 122.260 122.820 -0.135 0.000 2.549 4228 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 4228 A C -1.686 175.840 177.584 -0.096 0.000 1.034 4228 A CA -0.451 51.506 52.037 -0.134 0.000 0.655 4228 A CB 0.933 19.530 19.000 -0.672 0.000 1.299 4228 A HN 0.044 8.194 8.150 -0.000 0.000 0.427 4229 I N 1.285 121.821 120.570 -0.057 0.000 2.418 4229 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 4229 I C -0.477 175.609 176.117 -0.051 0.000 1.008 4229 I CA -1.071 60.230 61.300 0.001 0.000 1.104 4229 I CB 1.926 39.987 38.000 0.102 0.000 1.264 4229 I HN 0.394 8.604 8.210 -0.000 0.000 0.438 4230 V N 7.219 127.127 119.914 -0.011 0.000 2.508 4230 V HA 0.107 4.227 4.120 -0.000 0.000 0.281 4230 V C 0.954 177.091 176.094 0.072 0.000 1.041 4230 V CA 0.155 62.452 62.300 -0.006 0.000 1.016 4230 V CB 1.131 33.031 31.823 0.128 0.000 0.984 4230 V HN 0.679 8.869 8.190 -0.000 0.000 0.478 4231 L N 3.637 124.850 121.223 -0.017 0.000 2.537 4231 L HA 0.554 4.894 4.340 -0.000 0.000 0.224 4231 L C 1.117 177.962 176.870 -0.041 0.000 1.065 4231 L CA 0.873 55.751 54.840 0.063 0.000 0.860 4231 L CB 0.334 42.404 42.059 0.018 0.000 1.086 4231 L HN 0.873 9.103 8.230 -0.000 0.000 0.482 4232 G N -1.068 107.477 108.800 -0.424 0.000 2.356 4232 G HA2 0.472 4.432 3.960 -0.000 0.000 0.281 4232 G HA3 0.472 4.432 3.960 -0.000 0.000 0.281 4232 G C -1.560 172.475 174.900 -1.442 0.000 1.246 4232 G CA 0.007 44.419 45.100 -1.146 0.000 0.889 4232 G HN 0.126 8.416 8.290 -0.000 0.000 0.486 4233 G N -1.747 106.207 108.800 -1.411 0.000 2.660 4233 G HA2 0.792 4.752 3.960 -0.000 0.000 0.290 4233 G HA3 0.792 4.752 3.960 -0.000 0.000 0.290 4233 G C -1.242 173.526 174.900 -0.219 0.000 1.432 4233 G CA 0.462 45.175 45.100 -0.645 0.000 0.807 4233 G HN 1.881 10.171 8.290 -0.000 0.000 0.485 4234 A N 0.667 123.446 122.820 -0.068 0.000 2.323 4234 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 4234 A C -0.575 177.045 177.584 0.060 0.000 1.275 4234 A CA -0.507 51.528 52.037 -0.003 0.000 0.804 4234 A CB 1.061 20.042 19.000 -0.033 0.000 1.152 4234 A HN 0.672 8.822 8.150 -0.000 0.000 0.487 4235 D N 2.420 122.881 120.400 0.102 0.000 2.368 4235 D HA 0.045 4.685 4.640 -0.000 0.000 0.268 4235 D C 0.242 176.580 176.300 0.063 0.000 1.298 4235 D CA 0.683 54.746 54.000 0.105 0.000 0.938 4235 D CB 0.453 41.323 40.800 0.118 0.000 1.101 4235 D HN 0.560 8.930 8.370 -0.000 0.000 0.509 4236 E N 2.760 122.993 120.200 0.055 0.000 2.542 4236 E HA 0.302 4.652 4.350 -0.000 0.000 0.224 4236 E C 1.364 177.986 176.600 0.037 0.000 1.110 4236 E CA -0.112 56.310 56.400 0.036 0.000 1.350 4236 E CB 0.235 29.951 29.700 0.027 0.000 1.302 4236 E HN 0.799 9.159 8.360 -0.000 0.000 0.435 4237 G N 1.463 110.288 108.800 0.042 0.000 4.825 4237 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.224 4237 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.224 4237 G C 1.507 176.431 174.900 0.041 0.000 1.356 4237 G CA 1.388 46.511 45.100 0.038 0.000 0.966 4237 G HN 0.478 8.768 8.290 -0.000 0.000 0.690 4238 T N -1.415 113.162 114.554 0.039 0.000 2.894 4238 T HA 0.425 4.775 4.350 -0.000 0.000 0.258 4238 T C 1.313 176.046 174.700 0.055 0.000 1.043 4238 T CA 1.429 63.554 62.100 0.042 0.000 1.141 4238 T CB 0.217 69.106 68.868 0.035 0.000 0.873 4238 T HN 0.689 8.929 8.240 -0.000 0.000 0.449 4239 R N 0.116 120.651 120.500 0.059 0.000 2.888 4239 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 4239 R C -1.253 175.096 176.300 0.083 0.000 1.045 4239 R CA -0.665 55.480 56.100 0.075 0.000 0.962 4239 R CB 1.894 32.236 30.300 0.069 0.000 1.210 4239 R HN 0.053 8.323 8.270 -0.000 0.000 0.479 4240 T N 1.173 115.791 114.554 0.107 0.000 2.772 4240 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 4240 T C -0.475 174.278 174.700 0.090 0.000 0.994 4240 T CA -0.468 61.709 62.100 0.127 0.000 0.951 4240 T CB 1.364 70.363 68.868 0.218 0.000 0.933 4240 T HN 0.616 8.856 8.240 -0.000 0.000 0.447 4241 A N 4.512 127.361 122.820 0.048 0.000 2.328 4241 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 4241 A C -0.038 177.524 177.584 -0.036 0.000 1.160 4241 A CA -0.576 51.468 52.037 0.012 0.000 0.818 4241 A CB 0.142 19.139 19.000 -0.004 0.000 1.087 4241 A HN 0.858 9.008 8.150 -0.000 0.000 0.504 4242 L N 1.801 122.997 121.223 -0.044 0.000 2.357 4242 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 4242 L C 0.821 177.614 176.870 -0.128 0.000 1.080 4242 L CA -0.438 54.316 54.840 -0.145 0.000 0.803 4242 L CB 1.699 43.652 42.059 -0.177 0.000 1.174 4242 L HN 0.675 8.905 8.230 -0.000 0.000 0.443 4243 S N 2.391 117.960 115.700 -0.218 0.000 2.438 4243 S HA 0.623 5.093 4.470 -0.000 0.000 0.293 4243 S C -0.529 173.987 174.600 -0.141 0.000 1.141 4243 S CA -0.658 57.445 58.200 -0.162 0.000 1.080 4243 S CB 0.565 63.641 63.200 -0.207 0.000 0.978 4243 S HN 0.428 8.738 8.310 -0.000 0.000 0.479 4244 V N 2.692 122.555 119.914 -0.085 0.000 3.078 4244 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 4244 V C -0.764 175.266 176.094 -0.107 0.000 1.138 4244 V CA -0.881 61.359 62.300 -0.100 0.000 1.007 4244 V CB 1.674 33.433 31.823 -0.106 0.000 1.045 4244 V HN 0.505 8.695 8.190 -0.000 0.000 0.432 4245 V N 2.854 122.673 119.914 -0.158 0.000 2.435 4245 V HA 0.811 4.931 4.120 -0.000 0.000 0.290 4245 V C 0.515 176.347 176.094 -0.437 0.000 1.030 4245 V CA 0.623 62.733 62.300 -0.317 0.000 0.881 4245 V CB 1.540 33.164 31.823 -0.332 0.000 0.983 4245 V HN 1.352 9.542 8.190 -0.000 0.000 0.445 4246 T N 0.681 114.882 114.554 -0.587 0.000 2.804 4246 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 4246 T C -1.353 172.836 174.700 -0.852 0.000 1.099 4246 T CA -0.749 61.127 62.100 -0.373 0.000 1.011 4246 T CB 2.152 71.052 68.868 0.053 0.000 1.291 4246 T HN 0.496 8.736 8.240 -0.000 0.000 0.523 4247 W N 1.533 122.787 121.300 -0.077 0.000 3.022 4247 W HA 0.394 5.054 4.660 -0.000 0.000 0.335 4247 W C -0.010 176.547 176.519 0.063 0.000 1.133 4247 W CA -0.834 56.426 57.345 -0.143 0.000 1.219 4247 W CB 2.116 31.336 29.460 -0.399 0.000 1.409 4247 W HN 1.053 9.233 8.180 -0.000 0.000 0.507 4248 N N -0.446 118.360 118.700 0.178 0.000 2.431 4248 N HA 0.204 4.944 4.740 -0.000 0.000 0.289 4248 N C 0.677 176.269 175.510 0.137 0.000 1.277 4248 N CA -0.552 52.577 53.050 0.132 0.000 0.972 4248 N CB 0.783 39.306 38.487 0.060 0.000 1.143 4248 N HN 0.091 8.471 8.380 -0.000 0.000 0.578 4249 S N -0.184 115.561 115.700 0.076 0.000 2.383 4249 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 4249 S C 1.320 175.954 174.600 0.057 0.000 1.030 4249 S CA 1.063 59.298 58.200 0.059 0.000 1.002 4249 S CB -0.187 63.029 63.200 0.028 0.000 0.829 4249 S HN 0.474 8.784 8.310 -0.000 0.000 0.467 4250 K N 0.423 120.854 120.400 0.051 0.000 2.487 4250 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 4250 K C 1.331 177.958 176.600 0.044 0.000 1.027 4250 K CA 0.673 56.983 56.287 0.038 0.000 1.054 4250 K CB -0.411 32.106 32.500 0.028 0.000 0.824 4250 K HN 0.474 8.724 8.250 -0.000 0.000 0.510 4251 G N 2.102 110.951 108.800 0.082 0.000 2.132 4251 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.234 4251 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.234 4251 G C -0.025 174.979 174.900 0.172 0.000 0.989 4251 G CA 0.351 45.504 45.100 0.089 0.000 0.676 4251 G HN 0.307 8.597 8.290 -0.000 0.000 0.522 4252 K N 1.734 122.210 120.400 0.126 0.000 2.276 4252 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 4252 K C 0.837 177.391 176.600 -0.078 0.000 1.044 4252 K CA 0.100 56.414 56.287 0.044 0.000 0.944 4252 K CB 0.369 32.869 32.500 0.000 0.000 1.012 4252 K HN 0.107 8.357 8.250 -0.000 0.000 0.472 4253 T N 4.775 119.137 114.554 -0.320 0.000 2.930 4253 T HA 0.320 4.670 4.350 -0.000 0.000 0.306 4253 T C 0.296 174.547 174.700 -0.748 0.000 1.045 4253 T CA -0.107 61.435 62.100 -0.930 0.000 1.134 4253 T CB 0.039 68.126 68.868 -1.302 0.000 0.961 4253 T HN 0.461 8.701 8.240 -0.000 0.000 0.545 4254 I N 1.871 122.037 120.570 -0.674 0.000 2.686 4254 I HA 0.482 4.652 4.170 -0.000 0.000 0.295 4254 I C -0.272 175.743 176.117 -0.170 0.000 1.114 4254 I CA -0.987 60.166 61.300 -0.245 0.000 1.038 4254 I CB 2.537 40.438 38.000 -0.166 0.000 1.238 4254 I HN 0.462 8.672 8.210 -0.000 0.000 0.420 4255 K N 3.893 124.318 120.400 0.041 0.000 2.502 4255 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 4255 K C -1.386 175.208 176.600 -0.009 0.000 0.947 4255 K CA -0.273 56.027 56.287 0.021 0.000 0.834 4255 K CB 1.713 34.269 32.500 0.094 0.000 1.112 4255 K HN 0.623 8.873 8.250 -0.000 0.000 0.427 4256 T N 2.839 117.377 114.554 -0.026 0.000 2.771 4256 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 4256 T C -0.898 173.780 174.700 -0.037 0.000 0.982 4256 T CA -0.404 61.685 62.100 -0.019 0.000 0.978 4256 T CB 1.473 70.345 68.868 0.007 0.000 0.930 4256 T HN 0.497 8.737 8.240 -0.000 0.000 0.447 4257 T N 5.295 119.821 114.554 -0.046 0.000 2.890 4257 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 4257 T C -2.469 172.195 174.700 -0.060 0.000 0.993 4257 T CA -1.145 60.916 62.100 -0.066 0.000 0.979 4257 T CB 1.386 70.207 68.868 -0.077 0.000 0.967 4257 T HN 0.276 8.516 8.240 -0.000 0.000 0.441 4258 P HA 0.246 4.666 4.420 -0.000 0.000 0.274 4258 P C -0.013 177.255 177.300 -0.053 0.000 1.231 4258 P CA -0.681 62.388 63.100 -0.052 0.000 0.790 4258 P CB 0.654 32.324 31.700 -0.050 0.000 0.951 4259 E N 0.823 120.999 120.200 -0.040 0.000 2.392 4259 E HA 0.248 4.598 4.350 -0.000 0.000 0.264 4259 E C 0.789 177.369 176.600 -0.032 0.000 1.024 4259 E CA 0.673 57.051 56.400 -0.036 0.000 0.903 4259 E CB -0.175 29.509 29.700 -0.027 0.000 0.963 4259 E HN 0.750 9.110 8.360 -0.000 0.000 0.432 4260 G N 3.197 111.977 108.800 -0.032 0.000 2.157 4260 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.239 4260 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.239 4260 G C 0.319 175.197 174.900 -0.035 0.000 0.982 4260 G CA 0.255 45.341 45.100 -0.022 0.000 0.650 4260 G HN 0.595 8.885 8.290 -0.000 0.000 0.527 4261 T N 0.898 115.411 114.554 -0.068 0.000 2.888 4261 T HA 0.424 4.774 4.350 -0.000 0.000 0.301 4261 T C 0.109 174.736 174.700 -0.121 0.000 1.001 4261 T CA 0.627 62.655 62.100 -0.120 0.000 1.147 4261 T CB 1.440 70.215 68.868 -0.155 0.000 0.931 4261 T HN 0.394 8.634 8.240 -0.000 0.000 0.541 4262 E N 2.611 122.722 120.200 -0.148 0.000 2.165 4262 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 4262 E C -0.647 175.809 176.600 -0.238 0.000 0.889 4262 E CA -0.546 55.796 56.400 -0.098 0.000 0.756 4262 E CB 0.852 30.589 29.700 0.062 0.000 1.131 4262 E HN 0.561 8.921 8.360 -0.000 0.000 0.411 4263 E N 4.551 124.607 120.200 -0.239 0.000 2.081 4263 E HA -0.003 4.347 4.350 -0.000 0.000 0.270 4263 E C -0.203 176.393 176.600 -0.007 0.000 1.180 4263 E CA -0.296 55.880 56.400 -0.373 0.000 0.926 4263 E CB 0.364 29.559 29.700 -0.841 0.000 1.035 4263 E HN 0.359 8.719 8.360 -0.000 0.000 0.418 4264 W N 0.000 121.374 121.300 0.123 0.000 2.388 4264 W HA 0.000 4.660 4.660 0.000 0.000 0.303 4264 W CA 0.000 57.456 57.345 0.185 0.000 1.226 4264 W CB 0.000 29.579 29.460 0.199 0.000 1.126 4264 W HN 0.000 8.180 8.180 -0.000 0.000 0.535