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 3k48_1_A DATA FIRST_RESID 105 DATA SEQUENCE KHSVLHLVPV NITSKADSDV TEVMWQPVLR RGRGLEAQGD IVRVWDTGIY DATA SEQUENCE LLYSQVLFHD VTFTMGQVVS REGQGRRETL FRcIRSMPSD PDRAYNScYS DATA SEQUENCE AGVFHLHQGD IITVKIPRAN AKLSLSPHGT FLGFVKL 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 105 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 105 K C 0.000 176.543 176.600 -0.095 0.000 0.988 105 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 105 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 106 H N 1.181 120.269 119.070 0.029 0.000 3.046 106 H HA 0.091 4.646 4.556 -0.001 0.000 0.303 106 H C -0.131 175.237 175.328 0.068 0.000 1.002 106 H CA 0.083 56.156 56.048 0.042 0.000 1.460 106 H CB 0.652 30.443 29.762 0.049 0.000 1.493 106 H HN 0.479 8.759 8.280 -0.000 0.000 0.559 107 S N 2.415 118.236 115.700 0.202 0.000 2.546 107 S HA 0.217 4.686 4.470 -0.001 0.000 0.290 107 S C 0.602 175.339 174.600 0.228 0.000 1.290 107 S CA -0.347 57.966 58.200 0.188 0.000 1.069 107 S CB 0.176 63.501 63.200 0.207 0.000 0.846 107 S HN 0.550 8.860 8.310 -0.000 0.000 0.495 108 V N 2.685 122.715 119.914 0.193 0.000 3.159 108 V HA 0.954 5.073 4.120 -0.001 0.000 0.308 108 V C -1.467 174.734 176.094 0.178 0.000 1.190 108 V CA -0.979 61.453 62.300 0.220 0.000 1.037 108 V CB 2.078 34.027 31.823 0.210 0.000 1.060 108 V HN 0.649 8.839 8.190 -0.000 0.000 0.437 109 L N 1.955 123.313 121.223 0.225 0.000 2.549 109 L HA 0.763 5.102 4.340 -0.001 0.000 0.259 109 L C -1.467 175.557 176.870 0.256 0.000 0.934 109 L CA -0.083 54.865 54.840 0.180 0.000 0.865 109 L CB 2.087 44.176 42.059 0.050 0.000 1.352 109 L HN 1.177 9.407 8.230 -0.000 0.000 0.410 110 H N 3.703 122.834 119.070 0.101 0.000 2.667 110 H HA 0.829 5.384 4.556 -0.001 0.000 0.353 110 H C -1.765 173.605 175.328 0.070 0.000 1.072 110 H CA -0.351 55.745 56.048 0.080 0.000 1.214 110 H CB 1.494 31.324 29.762 0.114 0.000 1.600 110 H HN 0.614 8.894 8.280 -0.000 0.000 0.527 111 L N 5.279 126.306 121.223 -0.328 0.000 2.370 111 L HA 0.662 5.001 4.340 -0.001 0.000 0.266 111 L C -0.701 176.210 176.870 0.068 0.000 1.002 111 L CA -1.247 53.541 54.840 -0.087 0.000 0.818 111 L CB 2.107 44.048 42.059 -0.197 0.000 1.325 111 L HN 0.538 8.768 8.230 -0.000 0.000 0.418 112 V N -0.160 119.948 119.914 0.323 0.000 3.040 112 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 112 V C -2.795 173.490 176.094 0.318 0.000 1.115 112 V CA -2.727 59.803 62.300 0.383 0.000 0.998 112 V CB 1.907 33.870 31.823 0.234 0.000 1.042 112 V HN 0.476 8.666 8.190 -0.000 0.000 0.433 113 P HA 0.250 4.670 4.420 -0.000 0.000 0.271 113 P C 0.286 177.525 177.300 -0.102 0.000 1.220 113 P CA 0.150 63.120 63.100 -0.216 0.000 0.768 113 P CB 1.542 33.070 31.700 -0.287 0.000 0.848 114 V N 2.264 122.102 119.914 -0.126 0.000 3.431 114 V HA 0.199 4.318 4.120 -0.001 0.000 0.253 114 V C 0.175 176.209 176.094 -0.100 0.000 1.184 114 V CA 1.128 63.384 62.300 -0.073 0.000 1.104 114 V CB -0.431 31.370 31.823 -0.037 0.000 0.799 114 V HN 0.741 8.931 8.190 -0.000 0.000 0.462 115 N N -0.971 117.632 118.700 -0.160 0.000 3.265 115 N HA 0.276 5.016 4.740 -0.001 0.000 0.235 115 N C -1.777 173.617 175.510 -0.194 0.000 1.343 115 N CA -0.389 52.577 53.050 -0.141 0.000 0.904 115 N CB 1.332 39.758 38.487 -0.102 0.000 1.492 115 N HN 0.121 8.501 8.380 -0.000 0.000 0.504 116 I N 0.611 121.091 120.570 -0.150 0.000 2.740 116 I HA 0.708 4.877 4.170 -0.001 0.000 0.303 116 I C -0.898 175.153 176.117 -0.109 0.000 1.044 116 I CA -0.413 60.795 61.300 -0.154 0.000 1.064 116 I CB 2.084 40.006 38.000 -0.131 0.000 1.249 116 I HN 0.614 8.824 8.210 -0.000 0.000 0.433 117 T N 3.287 117.780 114.554 -0.101 0.000 2.982 117 T HA 0.463 4.812 4.350 -0.001 0.000 0.321 117 T C -1.466 173.201 174.700 -0.054 0.000 1.229 117 T CA -0.403 61.655 62.100 -0.071 0.000 1.044 117 T CB 1.195 70.021 68.868 -0.071 0.000 1.184 117 T HN 0.540 8.780 8.240 -0.000 0.000 0.477 118 S N 3.661 119.338 115.700 -0.039 0.000 2.548 118 S HA 0.309 4.778 4.470 -0.001 0.000 0.168 118 S C -0.737 173.849 174.600 -0.023 0.000 1.068 118 S CA -0.681 57.502 58.200 -0.028 0.000 1.129 118 S CB -0.119 63.066 63.200 -0.025 0.000 1.435 118 S HN 0.794 9.104 8.310 -0.000 0.000 0.410 119 K N 2.281 122.668 120.400 -0.021 0.000 2.527 119 K HA 0.338 4.657 4.320 -0.001 0.000 0.278 119 K C 0.875 177.466 176.600 -0.015 0.000 0.981 119 K CA 0.611 56.888 56.287 -0.018 0.000 1.009 119 K CB 0.315 32.806 32.500 -0.016 0.000 0.895 119 K HN 0.677 8.927 8.250 -0.000 0.000 0.493 120 A N 2.582 125.394 122.820 -0.014 0.000 2.547 120 A HA -0.012 4.307 4.320 -0.001 0.000 0.233 120 A C 0.432 178.009 177.584 -0.011 0.000 1.067 120 A CA 0.524 52.553 52.037 -0.012 0.000 0.763 120 A CB -0.196 18.798 19.000 -0.011 0.000 1.007 120 A HN 0.988 9.138 8.150 -0.000 0.000 0.506 121 D N -1.254 119.140 120.400 -0.011 0.000 2.772 121 D HA -0.154 4.485 4.640 -0.001 0.000 0.233 121 D C 0.048 176.342 176.300 -0.011 0.000 1.143 121 D CA 1.552 55.546 54.000 -0.010 0.000 0.700 121 D CB -1.155 39.639 40.800 -0.009 0.000 1.076 121 D HN 1.098 9.468 8.370 -0.000 0.000 0.430 122 S N -1.412 114.281 115.700 -0.011 0.000 2.588 122 S HA 0.612 5.081 4.470 -0.001 0.000 0.275 122 S C -0.772 173.821 174.600 -0.012 0.000 1.130 122 S CA -1.124 57.069 58.200 -0.012 0.000 0.855 122 S CB 2.154 65.347 63.200 -0.012 0.000 1.116 122 S HN -0.022 8.288 8.310 -0.000 0.000 0.472 123 D N 1.155 121.548 120.400 -0.012 0.000 3.123 123 D HA 0.460 5.099 4.640 -0.001 0.000 0.305 123 D C -0.826 175.468 176.300 -0.010 0.000 1.373 123 D CA 0.038 54.031 54.000 -0.011 0.000 0.889 123 D CB 0.905 41.698 40.800 -0.013 0.000 1.070 123 D HN 0.294 8.664 8.370 -0.000 0.000 0.494 124 V N 0.228 120.136 119.914 -0.009 0.000 2.888 124 V HA 0.385 4.504 4.120 -0.001 0.000 0.309 124 V C -0.157 175.932 176.094 -0.007 0.000 1.114 124 V CA -0.521 61.775 62.300 -0.006 0.000 0.940 124 V CB 2.669 34.487 31.823 -0.009 0.000 1.021 124 V HN 0.063 8.253 8.190 -0.000 0.000 0.426 125 T N 3.796 118.349 114.554 -0.001 0.000 2.807 125 T HA 0.589 4.938 4.350 -0.001 0.000 0.279 125 T C -0.561 174.127 174.700 -0.020 0.000 0.993 125 T CA -0.594 61.499 62.100 -0.012 0.000 0.970 125 T CB 1.616 70.483 68.868 -0.002 0.000 0.950 125 T HN 0.693 8.933 8.240 -0.000 0.000 0.441 126 E N 1.146 121.318 120.200 -0.046 0.000 2.264 126 E HA 0.683 5.033 4.350 -0.001 0.000 0.260 126 E C -0.895 175.615 176.600 -0.151 0.000 0.961 126 E CA -1.035 55.329 56.400 -0.060 0.000 0.834 126 E CB 1.942 31.617 29.700 -0.041 0.000 1.230 126 E HN 0.228 8.588 8.360 -0.000 0.000 0.412 127 V N 2.095 121.863 119.914 -0.243 0.000 2.513 127 V HA 0.290 4.409 4.120 -0.001 0.000 0.299 127 V C -0.187 175.504 176.094 -0.672 0.000 1.035 127 V CA -0.714 61.235 62.300 -0.586 0.000 0.889 127 V CB 1.612 32.791 31.823 -1.074 0.000 0.988 127 V HN 0.595 8.785 8.190 -0.000 0.000 0.440 128 M N 3.858 123.120 119.600 -0.563 0.000 2.108 128 M HA 0.352 4.831 4.480 -0.001 0.000 0.354 128 M C -1.001 175.048 176.300 -0.420 0.000 1.229 128 M CA 0.031 55.115 55.300 -0.360 0.000 1.081 128 M CB 0.919 33.407 32.600 -0.186 0.000 1.606 128 M HN 0.632 8.922 8.290 -0.000 0.000 0.467 129 W N 2.656 123.944 121.300 -0.020 0.000 2.509 129 W HA 0.510 5.169 4.660 -0.002 0.000 0.351 129 W C -0.202 176.311 176.519 -0.011 0.000 1.107 129 W CA -0.482 56.853 57.345 -0.016 0.000 1.264 129 W CB 1.048 30.500 29.460 -0.014 0.000 1.312 129 W HN 0.475 8.655 8.180 -0.000 0.000 0.608 130 Q N 1.684 121.650 119.800 0.277 0.000 2.315 130 Q HA 0.480 4.819 4.340 -0.001 0.000 0.273 130 Q C -2.834 173.257 176.000 0.152 0.000 1.053 130 Q CA -2.444 53.453 55.803 0.158 0.000 0.817 130 Q CB 2.599 31.397 28.738 0.100 0.000 1.326 130 Q HN 0.075 8.345 8.270 -0.000 0.000 0.423 131 P HA -0.016 4.404 4.420 -0.000 0.000 0.276 131 P C 0.365 177.727 177.300 0.104 0.000 1.230 131 P CA -0.355 62.801 63.100 0.092 0.000 0.776 131 P CB 1.611 33.346 31.700 0.057 0.000 0.888 132 V N 1.145 121.141 119.914 0.137 0.000 3.635 132 V HA 0.304 4.423 4.120 -0.001 0.000 0.266 132 V C 0.340 176.508 176.094 0.124 0.000 1.316 132 V CA 0.323 62.705 62.300 0.136 0.000 1.060 132 V CB 0.052 31.980 31.823 0.176 0.000 0.820 132 V HN 0.306 8.496 8.190 -0.000 0.000 0.447 133 L N 1.265 122.575 121.223 0.146 0.000 2.401 133 L HA 0.806 5.145 4.340 -0.001 0.000 0.266 133 L C -0.700 176.234 176.870 0.107 0.000 0.991 133 L CA -0.923 53.986 54.840 0.115 0.000 0.818 133 L CB 2.002 44.132 42.059 0.118 0.000 1.321 133 L HN 0.350 8.580 8.230 -0.000 0.000 0.413 134 R N 3.268 123.815 120.500 0.078 0.000 2.535 134 R HA 0.652 4.991 4.340 -0.001 0.000 0.274 134 R C -1.605 174.730 176.300 0.059 0.000 1.090 134 R CA -0.733 55.406 56.100 0.065 0.000 0.930 134 R CB 1.631 31.956 30.300 0.041 0.000 1.223 134 R HN 0.803 9.073 8.270 -0.000 0.000 0.441 135 R N 2.621 123.163 120.500 0.069 0.000 2.604 135 R HA 0.586 4.925 4.340 -0.001 0.000 0.281 135 R C -0.771 175.571 176.300 0.071 0.000 1.020 135 R CA 0.379 56.517 56.100 0.065 0.000 0.899 135 R CB 1.920 32.265 30.300 0.075 0.000 1.205 135 R HN 0.858 9.128 8.270 -0.000 0.000 0.450 136 G N 2.374 111.207 108.800 0.055 0.000 2.782 136 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.228 136 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.228 136 G C -0.299 174.624 174.900 0.038 0.000 1.372 136 G CA -0.104 45.032 45.100 0.059 0.000 0.862 136 G HN 0.683 8.973 8.290 -0.000 0.000 0.547 137 R N 0.010 120.537 120.500 0.044 0.000 2.566 137 R HA 0.332 4.671 4.340 -0.001 0.000 0.388 137 R C 2.012 178.347 176.300 0.058 0.000 0.989 137 R CA 0.414 56.512 56.100 -0.003 0.000 1.164 137 R CB 0.865 31.125 30.300 -0.066 0.000 1.459 137 R HN 0.828 9.098 8.270 -0.000 0.000 0.553 138 G N 1.030 109.920 108.800 0.150 0.000 2.848 138 G HA2 0.100 4.060 3.960 -0.001 0.000 0.208 138 G HA3 0.100 4.060 3.960 -0.001 0.000 0.208 138 G C 0.408 175.392 174.900 0.140 0.000 1.152 138 G CA 0.487 45.743 45.100 0.259 0.000 0.789 138 G HN 0.001 8.291 8.290 -0.000 0.000 0.531 139 L N -1.321 119.895 121.223 -0.012 0.000 2.376 139 L HA 0.702 5.041 4.340 -0.001 0.000 0.258 139 L C -0.825 175.951 176.870 -0.158 0.000 1.013 139 L CA -1.047 53.673 54.840 -0.201 0.000 0.822 139 L CB 2.769 44.541 42.059 -0.479 0.000 1.388 139 L HN 0.090 8.320 8.230 -0.000 0.000 0.413 140 E N 0.956 121.044 120.200 -0.187 0.000 2.343 140 E HA 0.628 4.977 4.350 -0.001 0.000 0.286 140 E C -1.571 174.961 176.600 -0.113 0.000 0.915 140 E CA -0.684 55.641 56.400 -0.126 0.000 0.784 140 E CB 1.947 31.596 29.700 -0.086 0.000 1.251 140 E HN 0.699 9.059 8.360 -0.000 0.000 0.407 141 A N 3.618 126.393 122.820 -0.076 0.000 2.450 141 A HA 0.401 4.720 4.320 -0.001 0.000 0.255 141 A C -0.257 177.331 177.584 0.005 0.000 1.096 141 A CA -0.065 51.961 52.037 -0.019 0.000 0.778 141 A CB 0.797 19.814 19.000 0.028 0.000 1.031 141 A HN 0.498 8.648 8.150 -0.000 0.000 0.494 142 Q N 1.988 121.806 119.800 0.029 0.000 3.021 142 Q HA 0.477 4.816 4.340 -0.001 0.000 0.234 142 Q C 0.585 176.613 176.000 0.046 0.000 0.930 142 Q CA 0.812 56.630 55.803 0.026 0.000 0.714 142 Q CB 0.613 29.357 28.738 0.011 0.000 1.325 142 Q HN 1.939 10.209 8.270 -0.000 0.000 0.473 143 G N 3.214 112.042 108.800 0.048 0.000 2.672 143 G HA2 -0.450 3.509 3.960 -0.001 0.000 0.332 143 G HA3 -0.450 3.509 3.960 -0.001 0.000 0.332 143 G C 0.499 175.444 174.900 0.075 0.000 1.213 143 G CA 0.812 45.936 45.100 0.041 0.000 0.980 143 G HN 0.735 9.025 8.290 -0.000 0.000 0.548 144 D N 0.915 121.346 120.400 0.053 0.000 2.355 144 D HA 0.292 4.931 4.640 -0.001 0.000 0.218 144 D C 1.074 177.495 176.300 0.201 0.000 1.004 144 D CA 1.227 55.270 54.000 0.072 0.000 0.880 144 D CB -0.243 40.560 40.800 0.006 0.000 0.911 144 D HN 1.072 9.442 8.370 -0.000 0.000 0.528 145 I N -3.220 117.447 120.570 0.161 0.000 2.865 145 I HA 0.568 4.737 4.170 -0.001 0.000 0.302 145 I C -1.110 175.049 176.117 0.071 0.000 1.140 145 I CA -1.717 59.653 61.300 0.117 0.000 1.021 145 I CB 2.437 40.470 38.000 0.056 0.000 1.233 145 I HN -0.291 7.919 8.210 -0.000 0.000 0.427 146 V N 4.120 124.044 119.914 0.017 0.000 2.409 146 V HA 0.579 4.698 4.120 -0.001 0.000 0.291 146 V C 0.152 176.183 176.094 -0.104 0.000 1.020 146 V CA -0.615 61.639 62.300 -0.076 0.000 0.848 146 V CB 1.239 32.978 31.823 -0.139 0.000 0.990 146 V HN 0.693 8.883 8.190 -0.000 0.000 0.430 147 R N 2.873 123.313 120.500 -0.100 0.000 2.404 147 R HA 0.643 4.982 4.340 -0.001 0.000 0.291 147 R C -0.980 175.256 176.300 -0.108 0.000 1.025 147 R CA -0.618 55.445 56.100 -0.062 0.000 0.991 147 R CB 1.861 32.165 30.300 0.007 0.000 1.053 147 R HN 0.504 8.774 8.270 -0.000 0.000 0.479 148 V N 3.291 123.159 119.914 -0.076 0.000 2.394 148 V HA 0.085 4.204 4.120 -0.001 0.000 0.282 148 V C 0.434 176.569 176.094 0.068 0.000 1.031 148 V CA -0.398 61.848 62.300 -0.090 0.000 0.881 148 V CB 1.494 33.232 31.823 -0.142 0.000 0.982 148 V HN 0.873 9.063 8.190 -0.000 0.000 0.451 149 W N 2.870 124.128 121.300 -0.071 0.000 2.630 149 W HA 0.147 4.806 4.660 -0.002 0.000 0.275 149 W C -0.391 176.144 176.519 0.027 0.000 1.192 149 W CA 0.224 57.559 57.345 -0.018 0.000 1.410 149 W CB 0.711 30.160 29.460 -0.019 0.000 1.075 149 W HN 0.494 8.674 8.180 -0.000 0.000 0.581 150 D N 1.682 122.152 120.400 0.117 0.000 2.280 150 D HA 0.145 4.784 4.640 -0.001 0.000 0.236 150 D C -0.111 176.243 176.300 0.089 0.000 1.082 150 D CA 0.158 54.194 54.000 0.060 0.000 0.834 150 D CB 1.748 42.662 40.800 0.190 0.000 1.100 150 D HN -0.334 8.036 8.370 -0.000 0.000 0.486 151 T N 1.149 115.686 114.554 -0.028 0.000 2.946 151 T HA 0.487 4.837 4.350 -0.001 0.000 0.311 151 T C 0.616 175.297 174.700 -0.032 0.000 1.063 151 T CA 0.310 62.372 62.100 -0.063 0.000 1.139 151 T CB 0.614 69.444 68.868 -0.065 0.000 0.994 151 T HN 0.626 8.866 8.240 -0.000 0.000 0.547 152 G N 1.497 110.229 108.800 -0.113 0.000 2.336 152 G HA2 0.300 4.259 3.960 -0.001 0.000 0.300 152 G HA3 0.300 4.259 3.960 -0.001 0.000 0.300 152 G C -1.573 173.274 174.900 -0.089 0.000 1.375 152 G CA -1.101 43.937 45.100 -0.104 0.000 0.885 152 G HN 0.620 8.910 8.290 -0.000 0.000 0.599 153 I N 0.863 121.388 120.570 -0.074 0.000 2.416 153 I HA 0.354 4.523 4.170 -0.001 0.000 0.288 153 I C -0.584 175.435 176.117 -0.164 0.000 1.051 153 I CA -0.080 61.221 61.300 0.002 0.000 1.375 153 I CB 0.176 38.178 38.000 0.003 0.000 1.407 153 I HN 0.387 8.597 8.210 -0.000 0.000 0.516 154 Y N 5.235 125.604 120.300 0.114 0.000 2.446 154 Y HA 0.375 4.924 4.550 -0.002 0.000 0.345 154 Y C -0.014 175.966 175.900 0.134 0.000 0.984 154 Y CA -1.032 57.153 58.100 0.141 0.000 1.058 154 Y CB 2.077 40.678 38.460 0.235 0.000 1.220 154 Y HN 0.392 8.672 8.280 -0.000 0.000 0.455 155 L N 4.301 125.673 121.223 0.248 0.000 2.360 155 L HA 0.446 4.786 4.340 -0.001 0.000 0.276 155 L C -1.396 175.602 176.870 0.214 0.000 1.121 155 L CA -0.032 54.925 54.840 0.195 0.000 0.845 155 L CB 0.143 42.288 42.059 0.143 0.000 1.143 155 L HN 0.616 8.846 8.230 -0.000 0.000 0.452 156 L N 6.954 128.286 121.223 0.183 0.000 2.349 156 L HA 0.554 4.893 4.340 -0.001 0.000 0.278 156 L C -1.262 175.636 176.870 0.046 0.000 0.996 156 L CA -0.333 54.491 54.840 -0.027 0.000 0.825 156 L CB 1.363 43.494 42.059 0.119 0.000 1.243 156 L HN 0.672 8.902 8.230 -0.000 0.000 0.412 157 Y N 1.922 122.136 120.300 -0.144 0.000 2.477 157 Y HA 0.842 5.392 4.550 -0.000 0.000 0.347 157 Y C -0.685 175.127 175.900 -0.146 0.000 0.981 157 Y CA -1.187 56.824 58.100 -0.149 0.000 1.033 157 Y CB 1.976 40.419 38.460 -0.028 0.000 1.245 157 Y HN 0.433 8.713 8.280 -0.000 0.000 0.455 158 S N 3.253 118.885 115.700 -0.113 0.000 2.614 158 S HA 0.418 4.887 4.470 -0.001 0.000 0.275 158 S C -1.750 172.711 174.600 -0.233 0.000 1.161 158 S CA -0.533 57.587 58.200 -0.133 0.000 0.969 158 S CB 1.565 64.744 63.200 -0.035 0.000 1.059 158 S HN 0.960 9.270 8.310 -0.000 0.000 0.482 159 Q N 3.658 123.274 119.800 -0.307 0.000 2.353 159 Q HA 0.768 5.107 4.340 -0.001 0.000 0.268 159 Q C -1.823 173.985 176.000 -0.320 0.000 1.045 159 Q CA -0.730 54.856 55.803 -0.361 0.000 0.811 159 Q CB 1.934 30.270 28.738 -0.669 0.000 1.305 159 Q HN 0.607 8.877 8.270 -0.000 0.000 0.447 160 V N 3.935 123.722 119.914 -0.212 0.000 2.709 160 V HA 0.440 4.559 4.120 -0.001 0.000 0.308 160 V C -1.197 174.583 176.094 -0.524 0.000 1.062 160 V CA -0.908 61.164 62.300 -0.380 0.000 0.901 160 V CB 1.781 33.316 31.823 -0.480 0.000 1.003 160 V HN 0.739 8.929 8.190 -0.000 0.000 0.425 161 L N 5.309 126.234 121.223 -0.497 0.000 2.280 161 L HA 0.700 5.039 4.340 -0.001 0.000 0.287 161 L C -1.021 175.647 176.870 -0.337 0.000 1.023 161 L CA 0.127 54.802 54.840 -0.276 0.000 0.819 161 L CB 0.497 42.511 42.059 -0.074 0.000 1.212 161 L HN 0.438 8.668 8.230 -0.000 0.000 0.420 162 F N 3.740 123.743 119.950 0.088 0.000 2.440 162 F HA 0.423 4.949 4.527 -0.002 0.000 0.328 162 F C 1.224 177.097 175.800 0.123 0.000 1.070 162 F CA -0.307 57.739 58.000 0.076 0.000 1.011 162 F CB 1.176 40.199 39.000 0.038 0.000 1.226 162 F HN 0.616 8.916 8.300 -0.000 0.000 0.491 163 H N -0.833 118.313 119.070 0.126 0.000 3.540 163 H HA 0.162 4.717 4.556 -0.002 0.000 0.259 163 H C -0.588 174.670 175.328 -0.117 0.000 1.197 163 H CA -0.172 55.804 56.048 -0.119 0.000 1.136 163 H CB 0.492 30.141 29.762 -0.190 0.000 1.605 163 H HN 0.599 8.879 8.280 -0.000 0.000 0.657 164 D N 1.214 121.551 120.400 -0.104 0.000 2.382 164 D HA -0.053 4.586 4.640 -0.001 0.000 0.240 164 D C 0.862 177.044 176.300 -0.197 0.000 1.146 164 D CA 0.205 54.101 54.000 -0.173 0.000 0.897 164 D CB 3.023 43.782 40.800 -0.069 0.000 1.197 164 D HN 0.095 8.465 8.370 -0.000 0.000 0.432 165 V N 2.003 121.801 119.914 -0.194 0.000 3.608 165 V HA -0.063 4.056 4.120 -0.001 0.000 0.269 165 V C 1.069 177.101 176.094 -0.104 0.000 1.245 165 V CA 0.697 62.907 62.300 -0.150 0.000 1.138 165 V CB 0.382 32.119 31.823 -0.144 0.000 0.841 165 V HN 0.524 8.714 8.190 -0.000 0.000 0.451 166 T N 0.888 115.383 114.554 -0.099 0.000 2.840 166 T HA 0.350 4.699 4.350 -0.001 0.000 0.276 166 T C 1.034 175.684 174.700 -0.084 0.000 0.912 166 T CA 0.924 62.976 62.100 -0.081 0.000 1.116 166 T CB -0.815 68.010 68.868 -0.072 0.000 0.895 166 T HN 0.994 9.234 8.240 -0.000 0.000 0.570 167 F N 1.590 121.497 119.950 -0.070 0.000 2.309 167 F HA -0.311 4.215 4.527 -0.001 0.000 0.567 167 F C 1.107 176.858 175.800 -0.082 0.000 0.802 167 F CA 1.945 59.906 58.000 -0.065 0.000 1.402 167 F CB -2.059 36.907 39.000 -0.056 0.000 1.288 167 F HN 0.983 9.283 8.300 -0.000 0.000 0.243 168 T N 2.108 116.601 114.554 -0.102 0.000 3.170 168 T HA 0.568 4.917 4.350 -0.001 0.000 0.315 168 T C -0.723 173.864 174.700 -0.189 0.000 0.967 168 T CA 0.069 62.093 62.100 -0.125 0.000 1.024 168 T CB 0.154 68.971 68.868 -0.086 0.000 1.018 168 T HN 0.995 9.235 8.240 -0.000 0.000 0.449 169 M N 2.801 122.212 119.600 -0.315 0.000 2.792 169 M HA 0.898 5.377 4.480 -0.001 0.000 0.294 169 M C 0.933 176.879 176.300 -0.590 0.000 1.215 169 M CA -0.324 54.648 55.300 -0.547 0.000 0.883 169 M CB 1.193 33.222 32.600 -0.953 0.000 1.620 169 M HN 0.997 9.287 8.290 -0.000 0.000 0.511 170 G N 0.606 108.987 108.800 -0.699 0.000 2.341 170 G HA2 0.340 4.299 3.960 -0.001 0.000 0.293 170 G HA3 0.340 4.299 3.960 -0.001 0.000 0.293 170 G C -2.164 172.811 174.900 0.125 0.000 1.298 170 G CA -0.654 44.318 45.100 -0.213 0.000 0.868 170 G HN 0.774 9.064 8.290 -0.000 0.000 0.540 171 Q N -0.883 119.016 119.800 0.165 0.000 2.451 171 Q HA 0.736 5.075 4.340 -0.001 0.000 0.281 171 Q C -1.494 174.512 176.000 0.010 0.000 1.099 171 Q CA -1.031 54.843 55.803 0.118 0.000 0.806 171 Q CB 2.374 31.196 28.738 0.140 0.000 1.419 171 Q HN 0.930 9.200 8.270 -0.000 0.000 0.427 172 V N 1.334 121.219 119.914 -0.048 0.000 2.376 172 V HA 0.339 4.458 4.120 -0.001 0.000 0.287 172 V C -0.244 175.709 176.094 -0.235 0.000 1.015 172 V CA -0.807 61.414 62.300 -0.131 0.000 0.834 172 V CB 1.476 33.246 31.823 -0.088 0.000 1.001 172 V HN 0.612 8.802 8.190 -0.000 0.000 0.428 173 V N 4.465 124.090 119.914 -0.481 0.000 2.465 173 V HA 0.639 4.759 4.120 -0.001 0.000 0.279 173 V C 0.283 176.056 176.094 -0.536 0.000 1.045 173 V CA 0.128 62.052 62.300 -0.627 0.000 0.938 173 V CB 1.570 32.643 31.823 -1.250 0.000 0.986 173 V HN 0.986 9.176 8.190 -0.000 0.000 0.467 174 S N 4.342 119.834 115.700 -0.346 0.000 2.627 174 S HA 0.767 5.236 4.470 -0.001 0.000 0.283 174 S C -0.683 173.804 174.600 -0.189 0.000 1.127 174 S CA -1.135 56.916 58.200 -0.250 0.000 0.863 174 S CB 2.240 65.348 63.200 -0.155 0.000 1.121 174 S HN 0.867 9.177 8.310 -0.000 0.000 0.479 175 R N 0.245 120.661 120.500 -0.140 0.000 2.778 175 R HA 0.763 5.103 4.340 -0.001 0.000 0.277 175 R C -1.462 174.811 176.300 -0.046 0.000 0.977 175 R CA -0.866 55.188 56.100 -0.077 0.000 0.950 175 R CB 1.414 31.684 30.300 -0.050 0.000 1.165 175 R HN 0.636 8.906 8.270 -0.000 0.000 0.474 176 E N 0.586 120.770 120.200 -0.027 0.000 2.260 176 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 176 E C -1.137 175.456 176.600 -0.011 0.000 0.887 176 E CA -1.103 55.286 56.400 -0.019 0.000 0.777 176 E CB 2.448 32.136 29.700 -0.020 0.000 1.205 176 E HN 0.904 9.264 8.360 -0.000 0.000 0.414 177 G N 1.752 110.544 108.800 -0.013 0.000 2.682 177 G HA2 0.316 4.275 3.960 -0.001 0.000 0.300 177 G HA3 0.316 4.275 3.960 -0.001 0.000 0.300 177 G C -0.533 174.347 174.900 -0.033 0.000 1.396 177 G CA -0.655 44.434 45.100 -0.018 0.000 1.104 177 G HN 0.533 8.823 8.290 -0.000 0.000 0.587 178 Q N 0.071 119.851 119.800 -0.033 0.000 2.493 178 Q HA -0.147 4.192 4.340 -0.001 0.000 0.278 178 Q C 1.385 177.368 176.000 -0.027 0.000 1.198 178 Q CA 1.551 57.333 55.803 -0.036 0.000 0.880 178 Q CB -1.546 27.158 28.738 -0.056 0.000 1.260 178 Q HN 2.667 10.937 8.270 -0.000 0.000 0.470 179 G N -0.698 108.090 108.800 -0.020 0.000 2.162 179 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 179 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 179 G C 0.180 175.071 174.900 -0.015 0.000 0.976 179 G CA 0.617 45.708 45.100 -0.016 0.000 0.655 179 G HN 0.339 8.629 8.290 -0.000 0.000 0.533 180 R N -0.879 119.611 120.500 -0.018 0.000 2.893 180 R HA 0.890 5.229 4.340 -0.001 0.000 0.245 180 R C 0.285 176.577 176.300 -0.014 0.000 1.192 180 R CA -0.813 55.278 56.100 -0.015 0.000 1.077 180 R CB 1.313 31.602 30.300 -0.017 0.000 1.253 180 R HN 0.294 8.564 8.270 -0.000 0.000 0.505 181 R N 0.376 120.869 120.500 -0.011 0.000 2.680 181 R HA 0.264 4.603 4.340 -0.001 0.000 0.269 181 R C -1.787 174.506 176.300 -0.011 0.000 1.026 181 R CA -0.501 55.589 56.100 -0.016 0.000 0.889 181 R CB 2.333 32.620 30.300 -0.021 0.000 1.241 181 R HN 0.745 9.015 8.270 -0.000 0.000 0.463 182 E N 1.989 122.174 120.200 -0.025 0.000 2.334 182 E HA 0.182 4.531 4.350 -0.001 0.000 0.280 182 E C -1.509 175.047 176.600 -0.073 0.000 0.899 182 E CA -0.528 55.858 56.400 -0.023 0.000 0.813 182 E CB 1.859 31.567 29.700 0.013 0.000 1.318 182 E HN 0.623 8.983 8.360 -0.000 0.000 0.399 183 T N 5.400 119.912 114.554 -0.070 0.000 2.784 183 T HA 0.097 4.447 4.350 -0.001 0.000 0.291 183 T C 1.446 176.064 174.700 -0.136 0.000 0.942 183 T CA 0.207 62.237 62.100 -0.116 0.000 1.161 183 T CB 0.367 69.192 68.868 -0.072 0.000 0.885 183 T HN 0.478 8.718 8.240 -0.000 0.000 0.534 184 L N 2.716 123.754 121.223 -0.309 0.000 2.084 184 L HA 0.275 4.614 4.340 -0.001 0.000 0.202 184 L C 0.431 177.273 176.870 -0.048 0.000 1.074 184 L CA 0.855 55.419 54.840 -0.461 0.000 0.757 184 L CB -0.056 41.367 42.059 -1.059 0.000 0.918 184 L HN 0.705 8.935 8.230 -0.000 0.000 0.444 185 F N -2.584 117.271 119.950 -0.159 0.000 2.693 185 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 185 F C -0.651 175.135 175.800 -0.023 0.000 1.129 185 F CA -1.448 56.549 58.000 -0.006 0.000 0.948 185 F CB 1.146 40.200 39.000 0.090 0.000 1.315 185 F HN -0.307 7.993 8.300 -0.000 0.000 0.447 186 R N 0.284 120.896 120.500 0.187 0.000 2.892 186 R HA 0.761 5.101 4.340 -0.001 0.000 0.265 186 R C -1.826 174.589 176.300 0.192 0.000 1.025 186 R CA -1.007 55.157 56.100 0.106 0.000 0.982 186 R CB 2.082 32.413 30.300 0.052 0.000 1.185 186 R HN 0.925 9.195 8.270 -0.000 0.000 0.484 187 c N 2.834 121.520 118.600 0.142 0.000 2.364 187 c HA 0.602 5.172 4.570 -0.001 0.000 0.324 187 c C -1.231 172.902 174.090 0.072 0.000 1.234 187 c CA -0.558 55.854 56.329 0.140 0.000 1.417 187 c CB -0.126 42.492 42.510 0.180 0.000 2.101 187 c HN 0.633 8.863 8.230 -0.000 0.000 0.466 188 I N 6.619 127.216 120.570 0.044 0.000 2.355 188 I HA 0.582 4.751 4.170 -0.001 0.000 0.288 188 I C 0.061 176.163 176.117 -0.025 0.000 0.999 188 I CA -0.114 61.176 61.300 -0.015 0.000 1.163 188 I CB 0.851 38.844 38.000 -0.011 0.000 1.316 188 I HN 0.358 8.568 8.210 -0.000 0.000 0.454 189 R N 3.378 123.821 120.500 -0.095 0.000 2.437 189 R HA 0.441 4.780 4.340 -0.001 0.000 0.310 189 R C -0.436 175.797 176.300 -0.111 0.000 0.955 189 R CA -0.768 55.284 56.100 -0.080 0.000 0.851 189 R CB 1.960 32.211 30.300 -0.082 0.000 1.161 189 R HN 0.636 8.905 8.270 -0.000 0.000 0.446 190 S N 4.254 119.919 115.700 -0.057 0.000 2.505 190 S HA 0.335 4.804 4.470 -0.001 0.000 0.276 190 S C 0.182 174.754 174.600 -0.046 0.000 1.274 190 S CA -0.533 57.634 58.200 -0.055 0.000 1.053 190 S CB 0.204 63.386 63.200 -0.029 0.000 0.919 190 S HN 0.339 8.649 8.310 -0.000 0.000 0.490 191 M N 6.378 125.939 119.600 -0.065 0.000 2.318 191 M HA 0.458 4.938 4.480 -0.001 0.000 0.347 191 M C -2.022 174.255 176.300 -0.038 0.000 1.175 191 M CA -2.863 52.408 55.300 -0.048 0.000 1.075 191 M CB 0.402 32.954 32.600 -0.080 0.000 1.614 191 M HN 0.506 8.796 8.290 -0.000 0.000 0.456 192 P HA 0.253 4.673 4.420 -0.000 0.000 0.279 192 P C 0.394 177.673 177.300 -0.035 0.000 1.282 192 P CA -0.238 62.853 63.100 -0.016 0.000 0.788 192 P CB 0.368 32.073 31.700 0.008 0.000 1.139 193 S N -1.873 113.812 115.700 -0.026 0.000 2.439 193 S HA -0.046 4.423 4.470 -0.001 0.000 0.224 193 S C 0.634 175.214 174.600 -0.034 0.000 1.029 193 S CA 0.307 58.487 58.200 -0.033 0.000 0.946 193 S CB -0.850 62.336 63.200 -0.023 0.000 0.797 193 S HN 0.543 8.853 8.310 -0.000 0.000 0.504 194 D N 3.186 123.577 120.400 -0.015 0.000 2.339 194 D HA 0.307 4.946 4.640 -0.001 0.000 0.256 194 D C -1.777 174.516 176.300 -0.012 0.000 1.214 194 D CA -2.171 51.827 54.000 -0.003 0.000 0.877 194 D CB 1.321 42.134 40.800 0.022 0.000 1.111 194 D HN -0.003 8.367 8.370 -0.000 0.000 0.478 195 P HA -0.105 4.315 4.420 -0.000 0.000 0.219 195 P C 0.376 177.721 177.300 0.075 0.000 1.146 195 P CA 0.832 63.898 63.100 -0.056 0.000 0.808 195 P CB 0.284 31.962 31.700 -0.036 0.000 0.779 196 D N -1.466 119.012 120.400 0.131 0.000 2.249 196 D HA 0.000 4.640 4.640 -0.001 0.000 0.205 196 D C 1.826 178.311 176.300 0.309 0.000 0.962 196 D CA 0.681 54.829 54.000 0.246 0.000 0.860 196 D CB -0.264 40.638 40.800 0.170 0.000 0.955 196 D HN 0.155 8.525 8.370 -0.000 0.000 0.505 197 R N 0.400 121.014 120.500 0.189 0.000 2.297 197 R HA 0.235 4.574 4.340 -0.001 0.000 0.197 197 R C 0.656 177.072 176.300 0.194 0.000 0.943 197 R CA 0.044 56.264 56.100 0.199 0.000 1.038 197 R CB 0.408 30.774 30.300 0.111 0.000 0.957 197 R HN -0.065 8.205 8.270 -0.000 0.000 0.484 198 A N 1.097 123.953 122.820 0.060 0.000 3.135 198 A HA 0.172 4.491 4.320 -0.001 0.000 0.253 198 A C -0.929 176.592 177.584 -0.107 0.000 1.638 198 A CA -0.058 51.940 52.037 -0.064 0.000 1.295 198 A CB -0.478 18.399 19.000 -0.206 0.000 1.106 198 A HN 0.156 8.306 8.150 -0.000 0.000 0.648 199 Y N 0.377 120.790 120.300 0.190 0.000 2.361 199 Y HA 0.496 5.045 4.550 -0.002 0.000 0.337 199 Y C -0.014 175.975 175.900 0.149 0.000 0.965 199 Y CA -0.821 57.392 58.100 0.188 0.000 1.091 199 Y CB 1.862 40.399 38.460 0.128 0.000 1.182 199 Y HN 0.424 8.704 8.280 -0.000 0.000 0.450 200 N N 1.248 120.139 118.700 0.319 0.000 2.406 200 N HA 0.224 4.963 4.740 -0.001 0.000 0.283 200 N C -1.338 174.356 175.510 0.306 0.000 1.074 200 N CA -0.505 52.703 53.050 0.262 0.000 0.916 200 N CB 2.348 40.958 38.487 0.205 0.000 1.639 200 N HN 0.621 9.001 8.380 -0.000 0.000 0.485 201 S N 0.121 115.958 115.700 0.228 0.000 2.610 201 S HA 0.499 4.968 4.470 -0.001 0.000 0.273 201 S C -0.021 174.731 174.600 0.255 0.000 1.274 201 S CA -0.497 57.822 58.200 0.199 0.000 1.023 201 S CB 1.321 64.603 63.200 0.137 0.000 0.962 201 S HN 0.573 8.883 8.310 -0.000 0.000 0.523 202 c N 3.710 122.478 118.600 0.280 0.000 2.383 202 c HA 0.598 5.167 4.570 -0.001 0.000 0.330 202 c C -1.271 172.960 174.090 0.236 0.000 1.168 202 c CA -0.652 55.851 56.329 0.290 0.000 1.374 202 c CB -0.675 42.068 42.510 0.389 0.000 2.014 202 c HN 0.920 9.150 8.230 -0.000 0.000 0.439 203 Y N 4.197 124.564 120.300 0.112 0.000 2.352 203 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 203 Y C 0.082 176.048 175.900 0.109 0.000 0.992 203 Y CA 0.301 58.461 58.100 0.100 0.000 1.100 203 Y CB 1.466 39.982 38.460 0.093 0.000 1.192 203 Y HN 0.660 8.940 8.280 -0.000 0.000 0.458 204 S N 3.821 119.376 115.700 -0.242 0.000 2.579 204 S HA 0.954 5.424 4.470 -0.001 0.000 0.272 204 S C -1.637 172.632 174.600 -0.552 0.000 1.141 204 S CA 0.060 58.168 58.200 -0.153 0.000 0.843 204 S CB 1.245 64.509 63.200 0.107 0.000 1.122 204 S HN 1.261 9.571 8.310 -0.000 0.000 0.468 205 A N 0.985 123.421 122.820 -0.639 0.000 2.586 205 A HA 0.949 5.268 4.320 -0.001 0.000 0.291 205 A C -0.212 177.008 177.584 -0.607 0.000 1.062 205 A CA -0.148 51.463 52.037 -0.710 0.000 0.666 205 A CB 0.755 19.661 19.000 -0.156 0.000 1.281 205 A HN 1.830 9.980 8.150 -0.000 0.000 0.421 206 G N -1.425 107.173 108.800 -0.337 0.000 2.495 206 G HA2 0.620 4.579 3.960 -0.001 0.000 0.294 206 G HA3 0.620 4.579 3.960 -0.001 0.000 0.294 206 G C -1.939 172.856 174.900 -0.176 0.000 1.397 206 G CA -0.070 44.901 45.100 -0.214 0.000 0.790 206 G HN 1.404 9.694 8.290 -0.000 0.000 0.486 207 V N 0.599 120.170 119.914 -0.571 0.000 2.384 207 V HA 0.715 4.834 4.120 -0.001 0.000 0.287 207 V C -1.061 174.623 176.094 -0.682 0.000 1.020 207 V CA -0.363 61.716 62.300 -0.369 0.000 0.850 207 V CB 0.507 32.198 31.823 -0.221 0.000 0.987 207 V HN 0.507 8.697 8.190 -0.000 0.000 0.436 208 F N 2.002 122.033 119.950 0.135 0.000 2.556 208 F HA 0.434 4.961 4.527 -0.001 0.000 0.314 208 F C 0.073 175.987 175.800 0.189 0.000 1.106 208 F CA -0.967 57.127 58.000 0.157 0.000 0.911 208 F CB 1.459 40.557 39.000 0.163 0.000 1.190 208 F HN 0.507 8.807 8.300 -0.000 0.000 0.448 209 H N 3.871 123.065 119.070 0.207 0.000 3.082 209 H HA 0.408 4.963 4.556 -0.002 0.000 0.275 209 H C -1.011 174.350 175.328 0.054 0.000 1.032 209 H CA 0.265 56.356 56.048 0.073 0.000 1.477 209 H CB 0.085 29.840 29.762 -0.012 0.000 1.520 209 H HN 0.469 8.749 8.280 -0.000 0.000 0.521 210 L N 5.653 126.793 121.223 -0.138 0.000 2.329 210 L HA 0.359 4.699 4.340 -0.001 0.000 0.279 210 L C -0.059 176.593 176.870 -0.364 0.000 1.014 210 L CA -0.886 53.875 54.840 -0.132 0.000 0.814 210 L CB 1.534 43.628 42.059 0.057 0.000 1.257 210 L HN 0.724 8.954 8.230 -0.000 0.000 0.424 211 H N 0.542 119.531 119.070 -0.135 0.000 2.502 211 H HA 0.211 4.766 4.556 -0.001 0.000 0.338 211 H C -0.316 174.947 175.328 -0.109 0.000 1.155 211 H CA -0.492 55.470 56.048 -0.142 0.000 1.237 211 H CB 1.357 31.059 29.762 -0.100 0.000 1.534 211 H HN 0.486 8.766 8.280 -0.000 0.000 0.523 212 Q N 1.402 121.191 119.800 -0.018 0.000 2.286 212 Q HA 0.135 4.474 4.340 -0.001 0.000 0.290 212 Q C 0.573 176.518 176.000 -0.092 0.000 1.049 212 Q CA 0.965 56.684 55.803 -0.140 0.000 0.923 212 Q CB 0.097 28.643 28.738 -0.321 0.000 1.183 212 Q HN 1.040 9.310 8.270 -0.000 0.000 0.383 213 G N 3.538 112.296 108.800 -0.069 0.000 2.195 213 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.224 213 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.224 213 G C -0.653 174.244 174.900 -0.005 0.000 0.990 213 G CA 0.011 45.095 45.100 -0.027 0.000 0.639 213 G HN 0.702 8.992 8.290 -0.000 0.000 0.514 214 D N 0.672 121.070 120.400 -0.003 0.000 2.351 214 D HA 0.526 5.165 4.640 -0.001 0.000 0.251 214 D C 0.675 176.964 176.300 -0.018 0.000 1.137 214 D CA 0.162 54.160 54.000 -0.002 0.000 0.879 214 D CB 1.072 41.878 40.800 0.010 0.000 1.181 214 D HN 0.347 8.717 8.370 -0.000 0.000 0.448 215 I N 3.330 123.892 120.570 -0.014 0.000 2.331 215 I HA 0.202 4.371 4.170 -0.001 0.000 0.292 215 I C -0.193 175.912 176.117 -0.021 0.000 0.998 215 I CA -0.695 60.596 61.300 -0.015 0.000 1.267 215 I CB 1.027 39.024 38.000 -0.005 0.000 1.386 215 I HN 0.071 8.281 8.210 -0.000 0.000 0.476 216 I N 5.542 126.102 120.570 -0.016 0.000 2.377 216 I HA 0.406 4.575 4.170 -0.001 0.000 0.293 216 I C 0.367 176.481 176.117 -0.004 0.000 0.987 216 I CA -0.326 60.965 61.300 -0.015 0.000 1.185 216 I CB 1.417 39.454 38.000 0.062 0.000 1.341 216 I HN 0.561 8.771 8.210 -0.000 0.000 0.455 217 T N 2.684 117.216 114.554 -0.036 0.000 2.906 217 T HA 0.799 5.148 4.350 -0.001 0.000 0.295 217 T C -0.704 173.983 174.700 -0.022 0.000 1.075 217 T CA -0.761 61.343 62.100 0.008 0.000 1.005 217 T CB 2.272 71.138 68.868 -0.002 0.000 1.136 217 T HN 0.175 8.415 8.240 -0.000 0.000 0.498 218 V N 2.117 122.077 119.914 0.077 0.000 2.447 218 V HA 0.493 4.612 4.120 -0.001 0.000 0.292 218 V C -0.587 175.548 176.094 0.069 0.000 1.021 218 V CA -0.775 61.566 62.300 0.067 0.000 0.850 218 V CB 1.413 33.374 31.823 0.230 0.000 1.005 218 V HN 0.880 9.070 8.190 -0.000 0.000 0.426 219 K N 4.908 125.316 120.400 0.014 0.000 2.345 219 K HA 0.674 4.993 4.320 -0.001 0.000 0.255 219 K C -1.325 175.294 176.600 0.033 0.000 0.934 219 K CA -0.882 55.414 56.287 0.015 0.000 0.801 219 K CB 2.788 35.284 32.500 -0.007 0.000 1.137 219 K HN 0.381 8.631 8.250 -0.000 0.000 0.424 220 I N 4.346 124.948 120.570 0.053 0.000 2.304 220 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 220 I C -1.899 174.244 176.117 0.044 0.000 1.018 220 I CA -2.542 58.815 61.300 0.095 0.000 1.260 220 I CB 1.161 39.263 38.000 0.171 0.000 1.390 220 I HN 0.386 8.596 8.210 -0.000 0.000 0.475 221 P HA 0.059 4.479 4.420 -0.000 0.000 0.285 221 P C -0.452 176.843 177.300 -0.008 0.000 1.521 221 P CA 0.294 63.392 63.100 -0.003 0.000 0.792 221 P CB -0.011 31.679 31.700 -0.016 0.000 1.613 222 R N -0.176 120.326 120.500 0.003 0.000 2.795 222 R HA 0.703 5.042 4.340 -0.001 0.000 0.275 222 R C -0.465 175.836 176.300 0.001 0.000 0.981 222 R CA -0.878 55.220 56.100 -0.003 0.000 0.917 222 R CB 1.194 31.491 30.300 -0.005 0.000 1.202 222 R HN -0.105 8.165 8.270 -0.000 0.000 0.469 223 A N 2.012 124.828 122.820 -0.006 0.000 2.401 223 A HA 0.232 4.551 4.320 -0.001 0.000 0.259 223 A C -0.319 177.262 177.584 -0.004 0.000 1.103 223 A CA -0.245 51.788 52.037 -0.007 0.000 0.789 223 A CB -0.067 18.926 19.000 -0.011 0.000 1.035 223 A HN 0.883 9.033 8.150 -0.000 0.000 0.491 224 N N -0.471 118.226 118.700 -0.006 0.000 2.686 224 N HA -0.194 4.546 4.740 -0.001 0.000 0.261 224 N C 0.192 175.706 175.510 0.007 0.000 1.001 224 N CA 0.897 53.944 53.050 -0.005 0.000 0.764 224 N CB -1.192 37.290 38.487 -0.008 0.000 0.898 224 N HN 1.077 9.457 8.380 -0.000 0.000 0.544 225 A N 0.991 123.825 122.820 0.023 0.000 2.450 225 A HA 0.132 4.451 4.320 -0.001 0.000 0.255 225 A C 0.793 178.410 177.584 0.056 0.000 1.096 225 A CA -0.045 52.028 52.037 0.060 0.000 0.778 225 A CB 0.473 19.544 19.000 0.118 0.000 1.031 225 A HN 0.250 8.400 8.150 -0.000 0.000 0.494 226 K N 2.201 122.643 120.400 0.070 0.000 2.278 226 K HA 0.316 4.635 4.320 -0.001 0.000 0.289 226 K C -0.841 175.809 176.600 0.085 0.000 1.080 226 K CA 0.010 56.338 56.287 0.069 0.000 0.934 226 K CB -0.181 32.365 32.500 0.077 0.000 1.093 226 K HN 0.581 8.831 8.250 -0.000 0.000 0.459 227 L N -0.845 120.381 121.223 0.004 0.000 2.371 227 L HA 0.527 4.866 4.340 -0.001 0.000 0.262 227 L C -0.118 176.691 176.870 -0.101 0.000 1.006 227 L CA -0.760 54.021 54.840 -0.098 0.000 0.818 227 L CB 1.812 43.729 42.059 -0.237 0.000 1.354 227 L HN 0.141 8.371 8.230 -0.000 0.000 0.415 228 S N 0.769 116.397 115.700 -0.121 0.000 2.548 228 S HA 0.469 4.939 4.470 -0.001 0.000 0.277 228 S C 0.880 175.411 174.600 -0.116 0.000 1.315 228 S CA -0.492 57.657 58.200 -0.086 0.000 1.050 228 S CB 0.215 63.380 63.200 -0.060 0.000 0.918 228 S HN 0.717 9.027 8.310 -0.000 0.000 0.497 229 L N 3.418 124.582 121.223 -0.098 0.000 2.567 229 L HA 0.164 4.503 4.340 -0.001 0.000 0.225 229 L C 1.365 178.182 176.870 -0.088 0.000 1.119 229 L CA -0.081 54.694 54.840 -0.108 0.000 0.871 229 L CB -0.321 41.681 42.059 -0.095 0.000 1.036 229 L HN 0.589 8.819 8.230 -0.000 0.000 0.459 230 S N 1.667 117.304 115.700 -0.105 0.000 2.563 230 S HA 0.033 4.503 4.470 -0.001 0.000 0.294 230 S C -0.972 173.539 174.600 -0.149 0.000 1.279 230 S CA -1.095 56.992 58.200 -0.188 0.000 1.069 230 S CB 0.683 63.723 63.200 -0.266 0.000 0.828 230 S HN 0.060 8.370 8.310 -0.000 0.000 0.497 231 P HA -0.105 4.315 4.420 -0.000 0.000 0.222 231 P C 0.218 177.652 177.300 0.223 0.000 1.147 231 P CA 1.399 64.543 63.100 0.073 0.000 0.790 231 P CB -0.347 31.417 31.700 0.106 0.000 0.780 232 H N -3.323 115.903 119.070 0.260 0.000 2.549 232 H HA 0.489 5.045 4.556 -0.001 0.000 0.279 232 H C 1.779 177.340 175.328 0.390 0.000 1.018 232 H CA 0.338 56.574 56.048 0.314 0.000 1.175 232 H CB -0.569 29.295 29.762 0.171 0.000 1.485 232 H HN 0.052 8.332 8.280 -0.000 0.000 0.543 233 G N -0.040 108.887 108.800 0.211 0.000 2.720 233 G HA2 0.079 4.038 3.960 -0.001 0.000 0.204 233 G HA3 0.079 4.038 3.960 -0.001 0.000 0.204 233 G C 0.228 175.121 174.900 -0.012 0.000 1.113 233 G CA 0.142 45.316 45.100 0.123 0.000 0.805 233 G HN 0.327 8.617 8.290 -0.000 0.000 0.536 234 T N 1.221 115.787 114.554 0.020 0.000 2.881 234 T HA 0.601 4.951 4.350 -0.001 0.000 0.291 234 T C -1.357 173.458 174.700 0.192 0.000 0.990 234 T CA -0.381 61.671 62.100 -0.079 0.000 0.976 234 T CB 1.318 70.131 68.868 -0.092 0.000 0.970 234 T HN 0.295 8.535 8.240 -0.000 0.000 0.438 235 F N 1.774 121.877 119.950 0.254 0.000 2.711 235 F HA 0.913 5.439 4.527 -0.002 0.000 0.313 235 F C -1.965 173.725 175.800 -0.184 0.000 1.141 235 F CA -1.708 56.369 58.000 0.128 0.000 0.941 235 F CB 1.226 40.259 39.000 0.054 0.000 1.349 235 F HN 0.452 8.752 8.300 -0.000 0.000 0.464 236 L N 0.898 121.900 121.223 -0.370 0.000 2.482 236 L HA 0.997 5.336 4.340 -0.001 0.000 0.263 236 L C -0.811 175.577 176.870 -0.803 0.000 0.957 236 L CA -0.078 54.321 54.840 -0.735 0.000 0.836 236 L CB 2.245 43.519 42.059 -1.308 0.000 1.324 236 L HN 1.223 9.453 8.230 -0.000 0.000 0.406 237 G N 2.330 110.413 108.800 -1.196 0.000 2.698 237 G HA2 0.664 4.623 3.960 -0.001 0.000 0.293 237 G HA3 0.664 4.623 3.960 -0.001 0.000 0.293 237 G C -2.192 172.145 174.900 -0.939 0.000 1.437 237 G CA -0.470 44.011 45.100 -1.031 0.000 0.852 237 G HN 0.341 8.631 8.290 -0.000 0.000 0.499 238 F N -0.166 119.689 119.950 -0.159 0.000 2.556 238 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 238 F C -0.161 175.769 175.800 0.217 0.000 1.106 238 F CA -0.918 57.112 58.000 0.050 0.000 0.911 238 F CB 2.922 41.907 39.000 -0.024 0.000 1.190 238 F HN 0.300 8.600 8.300 -0.000 0.000 0.448 239 V N 3.045 123.217 119.914 0.429 0.000 2.482 239 V HA 0.320 4.439 4.120 -0.001 0.000 0.295 239 V C -0.283 175.944 176.094 0.221 0.000 1.026 239 V CA -1.224 61.249 62.300 0.288 0.000 0.856 239 V CB 1.788 33.704 31.823 0.156 0.000 1.001 239 V HN 0.652 8.842 8.190 -0.000 0.000 0.424 240 K N 4.314 124.801 120.400 0.144 0.000 2.298 240 K HA 0.609 4.928 4.320 -0.001 0.000 0.280 240 K C -0.869 175.572 176.600 -0.266 0.000 1.032 240 K CA -0.226 55.929 56.287 -0.220 0.000 0.958 240 K CB 0.688 33.040 32.500 -0.247 0.000 0.978 240 K HN 0.544 8.794 8.250 -0.000 0.000 0.472 241 L N 0.000 121.054 121.223 -0.282 0.000 2.949 241 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 241 L CA 0.000 54.681 54.840 -0.265 0.000 0.813 241 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 241 L HN 0.000 8.230 8.230 -0.000 0.000 0.502