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 2gw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEDAWMGTHP KYLEMMELDI GDATQVYVAF LVYLDLMESK SWHEVNCVGL DATA SEQUENCE PELQLICLVG TEIEGEGLQT VVPTPITASL SHNRIREILK ASRKLQGDPD DATA SEQUENCE LPMSFTLAIV ESDSTIVYYK LTD 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 1 S HA 0.000 4.399 4.470 -0.119 0.000 0.327 1 S C 0.000 174.473 174.600 -0.211 0.000 1.055 1 S CA 0.000 58.097 58.200 -0.171 0.000 1.107 1 S CB 0.000 63.069 63.200 -0.219 0.000 0.593 2 E N 0.163 120.280 120.200 -0.138 0.000 2.846 2 E HA 0.171 4.482 4.350 -0.065 0.000 0.211 2 E C -1.452 175.236 176.600 0.146 0.000 0.975 2 E CA 0.223 56.627 56.400 0.007 0.000 1.211 2 E CB 0.512 30.289 29.700 0.128 0.000 1.052 2 E HN 0.371 8.674 8.360 -0.097 0.000 0.487 3 D N -2.499 117.875 120.400 -0.043 0.000 2.740 3 D HA 0.001 4.855 4.640 0.356 0.000 0.305 3 D C -0.908 175.411 176.300 0.033 0.000 1.583 3 D CA 0.082 54.155 54.000 0.122 0.000 0.790 3 D CB 0.313 41.180 40.800 0.113 0.000 1.187 3 D HN -0.312 7.942 8.370 -0.193 0.000 0.447 4 A N -2.694 120.009 122.820 -0.195 0.000 2.564 4 A HA 0.137 4.604 4.320 -0.025 -0.161 0.279 4 A C -0.119 177.389 177.584 -0.127 0.000 1.232 4 A CA -0.902 51.045 52.037 -0.150 0.000 0.950 4 A CB -0.287 18.584 19.000 -0.215 0.000 1.138 4 A HN -0.140 7.702 8.150 -0.514 0.000 0.526 5 W N -1.820 119.492 121.300 0.021 0.000 2.381 5 W HA -0.259 4.408 4.660 0.012 0.000 0.301 5 W C 0.718 177.250 176.519 0.022 0.000 1.205 5 W CA 2.365 59.719 57.345 0.016 0.000 1.285 5 W CB -0.162 29.305 29.460 0.012 0.000 1.133 5 W HN -0.079 8.023 8.180 0.007 0.082 0.521 6 M N -3.901 115.865 119.600 0.277 0.000 2.925 6 M HA 0.218 4.789 4.480 0.153 0.000 0.249 6 M C 0.514 176.913 176.300 0.165 0.000 1.439 6 M CA 0.098 55.505 55.300 0.178 0.000 1.217 6 M CB 0.013 32.698 32.600 0.141 0.000 1.245 6 M HN -0.534 7.932 8.290 0.315 0.013 0.552 7 G N -2.060 106.857 108.800 0.196 0.000 3.306 7 G HA2 0.268 4.354 3.960 0.211 0.000 0.202 7 G HA3 0.268 4.469 3.960 0.402 0.000 0.202 7 G C -1.046 173.923 174.900 0.115 0.000 1.673 7 G CA 0.111 45.350 45.100 0.231 0.000 0.776 7 G HN -0.321 8.090 8.290 0.202 0.000 0.740 8 T N -3.619 111.007 114.554 0.121 0.000 4.643 8 T HA -0.035 4.362 4.350 -0.010 -0.053 0.307 8 T C -1.560 173.126 174.700 -0.022 0.000 0.936 8 T CA 0.502 62.614 62.100 0.020 0.000 0.626 8 T CB 0.225 69.076 68.868 -0.029 0.000 0.965 8 T HN -0.023 8.345 8.240 0.214 0.000 0.670 9 H N 1.246 120.321 119.070 0.007 0.000 2.505 9 H HA 0.525 5.122 4.556 0.067 0.000 0.338 9 H C -1.680 173.736 175.328 0.147 0.000 1.057 9 H CA -2.422 53.664 56.048 0.063 0.000 1.202 9 H CB 2.025 31.794 29.762 0.012 0.000 1.466 9 H HN -0.272 8.160 8.280 0.253 0.000 0.499 10 P HA -0.267 4.248 4.420 0.160 0.000 0.215 10 P C 1.384 178.819 177.300 0.225 0.000 1.157 10 P CA 2.545 65.757 63.100 0.187 0.000 0.874 10 P CB 0.509 32.296 31.700 0.144 0.000 0.790 11 K N -2.627 117.969 120.400 0.328 0.000 2.097 11 K HA -0.340 4.126 4.320 0.244 0.000 0.206 11 K C 1.962 178.777 176.600 0.358 0.000 1.049 11 K CA 3.854 60.364 56.287 0.371 0.000 0.933 11 K CB -0.936 31.895 32.500 0.552 0.000 0.717 11 K HN 0.212 8.673 8.250 0.352 0.000 0.442 12 Y N -0.067 120.375 120.300 0.237 0.000 2.163 12 Y HA -0.338 4.250 4.550 0.063 0.000 0.288 12 Y C 1.519 177.407 175.900 -0.019 0.000 1.136 12 Y CA 2.783 60.847 58.100 -0.060 0.000 1.147 12 Y CB -0.143 37.970 38.460 -0.578 0.000 0.987 12 Y HN -0.535 7.979 8.280 0.539 0.089 0.509 13 L N -0.696 120.581 121.223 0.090 0.000 2.013 13 L HA -0.485 3.828 4.340 -0.045 0.000 0.212 13 L C 1.951 178.799 176.870 -0.037 0.000 1.073 13 L CA 3.351 58.202 54.840 0.019 0.000 0.753 13 L CB -0.364 41.767 42.059 0.121 0.000 0.890 13 L HN 0.615 8.872 8.230 0.237 0.115 0.432 14 E N -2.416 117.790 120.200 0.009 0.000 2.114 14 E HA -0.407 4.101 4.350 -0.006 -0.162 0.199 14 E C 2.212 178.764 176.600 -0.080 0.000 1.008 14 E CA 2.572 58.962 56.400 -0.017 0.000 0.810 14 E CB -0.532 29.172 29.700 0.006 0.000 0.739 14 E HN 0.219 8.508 8.360 0.069 0.112 0.456 15 M N -2.167 117.356 119.600 -0.128 0.000 2.175 15 M HA -0.213 4.176 4.480 -0.151 0.000 0.264 15 M C 2.514 178.698 176.300 -0.192 0.000 1.063 15 M CA 2.962 58.157 55.300 -0.174 0.000 1.119 15 M CB 0.552 33.039 32.600 -0.188 0.000 1.377 15 M HN -0.738 7.387 8.290 -0.095 0.108 0.415 16 M N -4.561 114.883 119.600 -0.261 0.000 2.492 16 M HA -0.090 4.270 4.480 -0.200 0.000 0.262 16 M C 1.058 177.285 176.300 -0.122 0.000 1.090 16 M CA 2.759 57.926 55.300 -0.222 0.000 1.110 16 M CB -0.199 32.227 32.600 -0.288 0.000 1.407 16 M HN -0.433 7.581 8.290 -0.309 0.090 0.470 17 E N -2.524 117.619 120.200 -0.095 0.000 2.472 17 E HA -0.197 4.120 4.350 -0.055 0.000 0.200 17 E C 0.420 176.988 176.600 -0.053 0.000 1.046 17 E CA 0.283 56.647 56.400 -0.060 0.000 0.871 17 E CB -0.467 29.207 29.700 -0.044 0.000 0.806 17 E HN -0.691 7.570 8.360 -0.106 0.035 0.533 18 L N -0.410 120.775 121.223 -0.062 0.000 2.506 18 L HA -0.203 4.113 4.340 -0.041 0.000 0.281 18 L C 0.781 177.627 176.870 -0.040 0.000 1.228 18 L CA -0.065 54.746 54.840 -0.049 0.000 0.850 18 L CB 0.227 42.255 42.059 -0.052 0.000 1.110 18 L HN -0.969 7.104 8.230 -0.080 0.108 0.496 19 D N 3.025 123.406 120.400 -0.031 0.000 2.355 19 D HA -0.088 4.536 4.640 -0.026 0.000 0.253 19 D C -0.377 175.909 176.300 -0.024 0.000 1.187 19 D CA 1.705 55.690 54.000 -0.026 0.000 0.900 19 D CB -0.995 39.793 40.800 -0.021 0.000 0.915 19 D HN 0.530 8.883 8.370 -0.029 0.000 0.516 20 I N -1.926 118.628 120.570 -0.026 0.000 3.136 20 I HA 0.038 4.196 4.170 -0.019 0.000 0.262 20 I C 1.019 177.123 176.117 -0.021 0.000 1.132 20 I CA 0.804 62.091 61.300 -0.022 0.000 1.450 20 I CB 1.098 39.086 38.000 -0.020 0.000 1.315 20 I HN -0.409 7.683 8.210 -0.032 0.098 0.460 21 G N 0.527 109.311 108.800 -0.025 0.000 2.427 21 G HA2 -0.305 3.639 3.960 -0.027 0.000 0.193 21 G HA3 -0.305 3.644 3.960 -0.018 0.000 0.193 21 G C -1.436 173.454 174.900 -0.017 0.000 1.086 21 G CA -0.414 44.672 45.100 -0.022 0.000 0.818 21 G HN 0.102 8.373 8.290 -0.032 0.000 0.490 22 D N -0.755 119.633 120.400 -0.019 0.000 2.620 22 D HA 0.217 4.855 4.640 -0.004 0.000 0.252 22 D C -0.924 175.376 176.300 0.001 0.000 1.207 22 D CA -0.413 53.583 54.000 -0.006 0.000 0.884 22 D CB 1.778 42.578 40.800 -0.000 0.000 1.262 22 D HN -0.461 7.892 8.370 -0.028 0.000 0.552 23 A N 6.239 129.067 122.820 0.013 0.000 2.066 23 A HA -0.196 4.144 4.320 0.033 0.000 0.218 23 A C 1.338 178.973 177.584 0.084 0.000 1.157 23 A CA 2.496 54.557 52.037 0.040 0.000 0.670 23 A CB -0.004 19.015 19.000 0.032 0.000 0.804 23 A HN 0.647 8.802 8.150 0.008 0.000 0.453 24 T N 1.337 115.928 114.554 0.063 0.000 2.812 24 T HA -0.397 4.016 4.350 0.105 0.000 0.264 24 T C 2.239 177.021 174.700 0.138 0.000 1.042 24 T CA 4.377 66.533 62.100 0.094 0.000 1.140 24 T CB -0.199 68.701 68.868 0.053 0.000 0.870 24 T HN -0.777 7.561 8.240 0.037 -0.076 0.445 25 Q N 0.724 120.574 119.800 0.084 0.000 2.050 25 Q HA -0.271 4.114 4.340 0.076 0.000 0.202 25 Q C 2.442 178.495 176.000 0.089 0.000 0.980 25 Q CA 3.250 59.095 55.803 0.070 0.000 0.840 25 Q CB -0.381 28.373 28.738 0.026 0.000 0.898 25 Q HN 0.394 9.093 8.270 0.055 -0.396 0.424 26 V N -2.690 117.261 119.914 0.063 0.000 2.407 26 V HA -0.244 3.867 4.120 -0.015 0.000 0.248 26 V C 1.927 178.180 176.094 0.264 0.000 1.055 26 V CA 2.812 65.123 62.300 0.019 0.000 1.049 26 V CB -1.498 30.179 31.823 -0.244 0.000 0.662 26 V HN -0.658 7.556 8.190 0.041 0.000 0.455 27 Y N 2.429 122.859 120.300 0.217 0.000 2.130 27 Y HA -0.420 4.375 4.550 0.409 0.000 0.287 27 Y C 1.534 177.568 175.900 0.224 0.000 1.124 27 Y CA 4.393 62.654 58.100 0.269 0.000 1.118 27 Y CB 0.268 38.817 38.460 0.149 0.000 0.994 27 Y HN -0.746 7.771 8.280 0.396 0.000 0.497 28 V N -0.702 119.353 119.914 0.236 0.000 2.343 28 V HA -0.571 3.544 4.120 -0.009 0.000 0.247 28 V C 1.908 178.037 176.094 0.058 0.000 1.051 28 V CA 4.269 66.629 62.300 0.100 0.000 1.036 28 V CB -0.482 31.430 31.823 0.149 0.000 0.654 28 V HN -0.114 8.283 8.190 0.346 0.000 0.451 29 A N -0.410 122.471 122.820 0.101 0.000 1.969 29 A HA -0.229 4.129 4.320 0.064 0.000 0.218 29 A C 1.638 179.298 177.584 0.127 0.000 1.169 29 A CA 3.012 55.101 52.037 0.087 0.000 0.635 29 A CB -0.962 18.074 19.000 0.060 0.000 0.810 29 A HN 0.394 8.510 8.150 0.125 0.109 0.445 30 F N 0.613 120.578 119.950 0.025 0.000 2.102 30 F HA -0.376 4.229 4.527 0.130 0.000 0.298 30 F C 1.406 177.219 175.800 0.022 0.000 1.105 30 F CA 3.815 61.862 58.000 0.077 0.000 1.239 30 F CB 0.397 39.492 39.000 0.157 0.000 0.991 30 F HN -0.683 7.708 8.300 0.304 0.091 0.474 31 L N -2.443 118.755 121.223 -0.042 0.000 2.046 31 L HA -0.349 3.838 4.340 -0.255 0.000 0.208 31 L C 2.478 179.251 176.870 -0.161 0.000 1.077 31 L CA 3.332 58.067 54.840 -0.175 0.000 0.747 31 L CB -1.358 40.587 42.059 -0.189 0.000 0.896 31 L HN -0.412 7.839 8.230 0.035 0.000 0.432 32 V N -2.937 116.922 119.914 -0.092 0.000 2.453 32 V HA -0.327 3.737 4.120 -0.094 0.000 0.247 32 V C 1.409 177.456 176.094 -0.079 0.000 1.048 32 V CA 2.983 65.238 62.300 -0.074 0.000 1.049 32 V CB -0.855 30.939 31.823 -0.048 0.000 0.672 32 V HN -0.464 7.696 8.190 -0.051 0.000 0.457 33 Y N 2.117 122.293 120.300 -0.207 0.000 2.114 33 Y HA -0.496 3.903 4.550 -0.253 0.000 0.282 33 Y C 1.425 177.141 175.900 -0.306 0.000 1.165 33 Y CA 4.033 61.984 58.100 -0.248 0.000 1.148 33 Y CB -0.172 38.173 38.460 -0.191 0.000 0.972 33 Y HN 0.172 8.387 8.280 0.081 0.114 0.504 34 L N -3.160 117.816 121.223 -0.410 0.000 2.191 34 L HA -0.403 3.603 4.340 -0.557 0.000 0.212 34 L C 2.317 178.993 176.870 -0.324 0.000 1.103 34 L CA 3.303 57.868 54.840 -0.458 0.000 0.769 34 L CB -0.910 40.865 42.059 -0.474 0.000 0.908 34 L HN 0.017 8.042 8.230 -0.342 0.000 0.438 35 D N 0.109 120.367 120.400 -0.237 0.000 2.091 35 D HA -0.229 4.330 4.640 -0.134 0.000 0.199 35 D C 2.338 178.506 176.300 -0.219 0.000 0.980 35 D CA 3.280 57.194 54.000 -0.143 0.000 0.831 35 D CB 0.352 41.155 40.800 0.005 0.000 0.987 35 D HN -0.654 7.435 8.370 -0.222 0.149 0.460 36 L N -0.797 120.223 121.223 -0.337 0.000 2.013 36 L HA -0.565 3.376 4.340 -0.665 0.000 0.212 36 L C 2.168 178.709 176.870 -0.548 0.000 1.073 36 L CA 3.127 57.578 54.840 -0.649 0.000 0.753 36 L CB -0.208 41.222 42.059 -1.048 0.000 0.890 36 L HN 0.311 8.362 8.230 -0.298 0.000 0.432 37 M N -4.370 114.935 119.600 -0.493 0.000 2.098 37 M HA -0.358 3.936 4.480 -0.310 0.000 0.262 37 M C 2.649 178.803 176.300 -0.244 0.000 1.072 37 M CA 2.942 58.015 55.300 -0.378 0.000 1.133 37 M CB -0.360 31.935 32.600 -0.509 0.000 1.344 37 M HN -0.159 7.798 8.290 -0.555 0.000 0.414 38 E N -2.604 117.454 120.200 -0.237 0.000 2.318 38 E HA -0.047 4.224 4.350 -0.132 0.000 0.193 38 E C 1.797 178.329 176.600 -0.115 0.000 0.998 38 E CA 1.713 58.019 56.400 -0.156 0.000 0.859 38 E CB 0.283 29.891 29.700 -0.153 0.000 0.812 38 E HN -0.387 7.799 8.360 -0.289 0.000 0.492 39 S N -0.763 114.862 115.700 -0.126 0.000 2.811 39 S HA 0.056 4.488 4.470 -0.064 0.000 0.237 39 S C 1.018 175.568 174.600 -0.083 0.000 1.038 39 S CA 1.386 59.535 58.200 -0.084 0.000 0.881 39 S CB 1.373 64.535 63.200 -0.062 0.000 0.815 39 S HN 0.328 8.429 8.310 -0.165 0.110 0.582 40 K N 0.509 120.831 120.400 -0.131 0.000 2.366 40 K HA -0.056 4.220 4.320 -0.073 0.000 0.198 40 K C -0.416 176.173 176.600 -0.017 0.000 1.044 40 K CA 0.235 56.455 56.287 -0.111 0.000 0.973 40 K CB 0.516 32.875 32.500 -0.235 0.000 0.767 40 K HN -0.373 7.765 8.250 -0.188 0.000 0.475 41 S N -2.594 113.075 115.700 -0.053 0.000 3.441 41 S HA -0.302 4.306 4.470 -0.017 -0.148 0.521 41 S C -0.808 173.948 174.600 0.260 0.000 0.703 41 S CA 0.686 58.909 58.200 0.039 0.000 1.346 41 S CB -0.308 62.918 63.200 0.043 0.000 1.241 41 S HN -0.593 7.601 8.310 -0.121 0.044 0.764 42 W N 4.823 126.098 121.300 -0.041 0.000 2.736 42 W HA 0.255 5.048 4.660 0.012 -0.126 0.355 42 W C 0.143 176.671 176.519 0.015 0.000 1.102 42 W CA -2.529 54.813 57.345 -0.004 0.000 1.164 42 W CB 1.377 30.834 29.460 -0.004 0.000 1.422 42 W HN -0.371 7.906 8.180 0.163 0.000 0.572 43 H N 0.335 119.522 119.070 0.195 0.000 2.482 43 H HA -0.026 4.585 4.556 0.091 0.000 0.286 43 H C -0.411 174.992 175.328 0.124 0.000 1.017 43 H CA 1.522 57.632 56.048 0.104 0.000 1.322 43 H CB 2.106 31.887 29.762 0.032 0.000 1.426 43 H HN 0.134 8.588 8.280 0.289 0.000 0.546 44 E N -2.346 117.904 120.200 0.083 0.000 2.343 44 E HA 0.199 4.524 4.350 -0.042 0.000 0.286 44 E C -2.571 174.211 176.600 0.303 0.000 0.915 44 E CA -0.485 55.956 56.400 0.067 0.000 0.784 44 E CB 2.730 32.486 29.700 0.092 0.000 1.251 44 E HN -0.708 7.777 8.360 0.272 0.038 0.407 45 V N 5.062 125.159 119.914 0.305 0.000 2.483 45 V HA 0.287 4.792 4.120 0.640 0.000 0.297 45 V C -1.463 174.813 176.094 0.303 0.000 1.027 45 V CA -1.322 61.239 62.300 0.436 0.000 0.855 45 V CB 1.622 33.657 31.823 0.352 0.000 0.995 45 V HN 0.162 8.472 8.190 0.200 0.000 0.424 46 N N 5.894 124.751 118.700 0.260 0.000 2.328 46 N HA 0.273 5.088 4.740 0.126 0.000 0.299 46 N C -1.983 173.596 175.510 0.115 0.000 1.179 46 N CA -1.222 51.918 53.050 0.150 0.000 0.793 46 N CB 3.870 42.425 38.487 0.112 0.000 1.366 46 N HN -0.144 8.424 8.380 0.313 0.000 0.493 47 C N 1.756 121.081 119.300 0.042 0.000 2.322 47 C HA 0.397 5.025 4.460 0.036 -0.146 0.324 47 C C -1.351 173.642 174.990 0.006 0.000 1.249 47 C CA -1.473 57.548 59.018 0.005 0.000 1.453 47 C CB 1.004 28.697 27.740 -0.080 0.000 2.145 47 C HN 0.455 8.705 8.230 0.032 0.000 0.466 48 V N 8.775 128.698 119.914 0.016 0.000 2.540 48 V HA 0.291 4.413 4.120 0.003 0.000 0.302 48 V C -1.558 174.535 176.094 -0.002 0.000 1.035 48 V CA -1.165 61.140 62.300 0.009 0.000 0.873 48 V CB 3.257 35.091 31.823 0.018 0.000 0.992 48 V HN 1.032 9.132 8.190 0.024 0.104 0.428 49 G N 5.025 113.819 108.800 -0.009 0.000 2.335 49 G HA2 0.530 4.482 3.960 -0.013 0.000 0.316 49 G HA3 0.530 4.480 3.960 -0.017 0.000 0.316 49 G C -0.751 174.141 174.900 -0.013 0.000 1.129 49 G CA -0.820 44.272 45.100 -0.014 0.000 0.899 49 G HN 0.111 8.396 8.290 -0.009 0.000 0.448 50 L N 4.643 125.856 121.223 -0.015 0.000 2.335 50 L HA 0.562 4.893 4.340 -0.014 0.000 0.268 50 L C -1.609 175.251 176.870 -0.017 0.000 1.037 50 L CA -3.467 51.362 54.840 -0.017 0.000 0.895 50 L CB -0.774 41.272 42.059 -0.022 0.000 1.266 50 L HN 0.304 8.525 8.230 -0.016 0.000 0.439 51 P HA -0.063 4.349 4.420 -0.014 0.000 0.223 51 P C 0.173 177.465 177.300 -0.013 0.000 1.151 51 P CA 1.578 64.670 63.100 -0.014 0.000 0.787 51 P CB 0.054 31.746 31.700 -0.013 0.000 0.788 52 E N -2.350 117.842 120.200 -0.013 0.000 2.072 52 E HA -0.257 4.087 4.350 -0.010 0.000 0.191 52 E C 0.417 177.009 176.600 -0.014 0.000 0.985 52 E CA 2.209 58.601 56.400 -0.012 0.000 0.801 52 E CB -0.821 28.872 29.700 -0.012 0.000 0.750 52 E HN 0.300 8.605 8.360 -0.013 0.047 0.452 53 L N -1.819 119.394 121.223 -0.017 0.000 2.554 53 L HA 0.013 4.342 4.340 -0.017 0.000 0.225 53 L C 0.156 177.015 176.870 -0.019 0.000 1.104 53 L CA 0.342 55.169 54.840 -0.020 0.000 0.866 53 L CB 0.783 42.825 42.059 -0.028 0.000 1.047 53 L HN -0.752 7.454 8.230 -0.018 0.014 0.468 54 Q N -4.087 115.703 119.800 -0.017 0.000 2.504 54 Q HA -0.336 3.996 4.340 -0.013 0.000 0.269 54 Q C -1.625 174.367 176.000 -0.015 0.000 0.970 54 Q CA 1.369 57.164 55.803 -0.014 0.000 1.064 54 Q CB -1.257 27.474 28.738 -0.011 0.000 1.355 54 Q HN -0.128 7.989 8.270 -0.017 0.143 0.557 55 L N -2.907 118.304 121.223 -0.020 0.000 2.333 55 L HA 0.326 4.658 4.340 -0.013 0.000 0.269 55 L C -1.177 175.683 176.870 -0.017 0.000 1.010 55 L CA -1.603 53.224 54.840 -0.021 0.000 0.818 55 L CB 2.422 44.458 42.059 -0.039 0.000 1.306 55 L HN -0.474 7.697 8.230 -0.022 0.046 0.430 56 I N -0.095 120.469 120.570 -0.010 0.000 2.646 56 I HA 0.674 4.986 4.170 -0.009 -0.148 0.299 56 I C -0.608 175.512 176.117 0.005 0.000 1.036 56 I CA -1.100 60.197 61.300 -0.006 0.000 1.074 56 I CB 3.351 41.347 38.000 -0.006 0.000 1.258 56 I HN -0.381 7.999 8.210 -0.004 -0.172 0.430 57 C N 1.484 120.792 119.300 0.014 0.000 3.170 57 C HA 0.371 4.859 4.460 0.047 0.000 0.319 57 C C -2.759 172.274 174.990 0.071 0.000 1.260 57 C CA -2.963 56.078 59.018 0.038 0.000 1.374 57 C CB 3.278 31.026 27.740 0.013 0.000 1.739 57 C HN 0.879 9.117 8.230 0.012 0.000 0.479 58 L N 1.831 123.130 121.223 0.125 0.000 2.265 58 L HA 0.774 5.438 4.340 0.152 -0.232 0.289 58 L C -1.197 175.831 176.870 0.264 0.000 1.033 58 L CA -0.915 54.041 54.840 0.193 0.000 0.814 58 L CB 0.724 42.915 42.059 0.219 0.000 1.203 58 L HN 0.238 8.545 8.230 0.128 0.000 0.423 59 V N 3.075 123.122 119.914 0.222 0.000 2.638 59 V HA 0.742 5.134 4.120 0.183 -0.162 0.306 59 V C -0.949 175.244 176.094 0.166 0.000 1.052 59 V CA -1.732 60.671 62.300 0.171 0.000 0.885 59 V CB 3.045 34.919 31.823 0.086 0.000 0.999 59 V HN -0.252 8.048 8.190 0.184 0.000 0.424 60 G N 4.918 113.766 108.800 0.081 0.000 2.664 60 G HA2 0.453 4.454 3.960 0.068 0.000 0.303 60 G HA3 0.453 4.720 3.960 0.170 -0.205 0.303 60 G C -2.180 172.645 174.900 -0.126 0.000 1.243 60 G CA 0.427 45.557 45.100 0.050 0.000 0.826 60 G HN -0.266 8.016 8.290 -0.012 0.000 0.498 61 T N -0.227 114.281 114.554 -0.077 0.000 2.772 61 T HA 0.249 4.461 4.350 -0.230 0.000 0.288 61 T C -0.801 173.731 174.700 -0.281 0.000 0.994 61 T CA -0.943 61.071 62.100 -0.142 0.000 0.951 61 T CB 1.817 70.699 68.868 0.023 0.000 0.933 61 T HN -0.238 8.035 8.240 0.055 0.000 0.447 62 E N 5.696 125.539 120.200 -0.595 0.000 2.106 62 E HA -0.242 3.437 4.350 -1.119 0.000 0.192 62 E C -0.920 175.546 176.600 -0.223 0.000 0.984 62 E CA 3.004 58.966 56.400 -0.731 0.000 0.806 62 E CB 0.386 29.616 29.700 -0.783 0.000 0.750 62 E HN 0.531 8.550 8.360 -0.569 0.000 0.458 63 I N -2.962 117.505 120.570 -0.172 0.000 2.512 63 I HA 0.181 4.318 4.170 -0.056 0.000 0.287 63 I C -1.784 174.241 176.117 -0.154 0.000 1.069 63 I CA -2.452 58.782 61.300 -0.110 0.000 1.056 63 I CB 1.976 39.914 38.000 -0.104 0.000 1.229 63 I HN -0.502 7.579 8.210 -0.214 0.000 0.429 64 E N 8.045 128.077 120.200 -0.281 0.000 2.220 64 E HA -0.246 3.996 4.350 -0.180 0.000 0.272 64 E C -0.207 176.264 176.600 -0.215 0.000 1.099 64 E CA 1.035 57.243 56.400 -0.321 0.000 0.907 64 E CB -0.272 29.011 29.700 -0.694 0.000 1.022 64 E HN 0.491 8.654 8.360 -0.329 0.000 0.428 65 G N 6.277 114.994 108.800 -0.138 0.000 3.511 65 G HA2 -0.185 3.723 3.960 -0.087 0.000 0.218 65 G HA3 -0.185 3.716 3.960 -0.098 0.000 0.218 65 G C -0.412 174.440 174.900 -0.079 0.000 1.001 65 G CA -0.130 44.911 45.100 -0.099 0.000 0.877 65 G HN 0.013 8.229 8.290 -0.123 0.000 0.450 66 E N 2.007 122.153 120.200 -0.090 0.000 4.034 66 E HA 0.240 4.550 4.350 -0.067 0.000 0.297 66 E C -0.300 176.253 176.600 -0.077 0.000 1.372 66 E CA -0.935 55.416 56.400 -0.082 0.000 1.555 66 E CB 1.016 30.657 29.700 -0.099 0.000 1.488 66 E HN -0.428 7.868 8.360 -0.107 0.000 0.782 67 G N -2.122 106.631 108.800 -0.078 0.000 5.413 67 G HA2 0.059 3.977 3.960 -0.071 0.000 0.206 67 G HA3 0.059 3.991 3.960 -0.048 0.000 0.206 67 G C -1.322 173.539 174.900 -0.065 0.000 0.794 67 G CA 0.166 45.227 45.100 -0.066 0.000 0.751 67 G HN 0.153 8.393 8.290 -0.084 0.000 0.334 68 L N -1.091 120.078 121.223 -0.089 0.000 2.492 68 L HA 0.279 4.591 4.340 -0.048 0.000 0.258 68 L C -1.281 175.523 176.870 -0.111 0.000 1.028 68 L CA 0.260 55.057 54.840 -0.072 0.000 0.900 68 L CB 0.067 42.097 42.059 -0.048 0.000 1.191 68 L HN -0.242 7.916 8.230 -0.119 0.000 0.459 69 Q N 3.216 122.945 119.800 -0.117 0.000 2.380 69 Q HA 0.202 4.484 4.340 -0.096 0.000 0.245 69 Q C -1.941 174.041 176.000 -0.030 0.000 0.893 69 Q CA 0.283 55.989 55.803 -0.161 0.000 0.922 69 Q CB 3.101 31.530 28.738 -0.515 0.000 1.432 69 Q HN -0.065 8.157 8.270 -0.080 0.000 0.434 70 T N 8.117 122.732 114.554 0.100 0.000 2.937 70 T HA 0.484 5.089 4.350 0.180 -0.147 0.297 70 T C -1.727 173.147 174.700 0.291 0.000 0.991 70 T CA -0.250 61.959 62.100 0.181 0.000 0.990 70 T CB 2.221 71.170 68.868 0.135 0.000 0.991 70 T HN 0.074 8.382 8.240 0.114 0.000 0.440 71 V N 3.622 123.739 119.914 0.338 0.000 2.540 71 V HA 0.843 5.357 4.120 0.371 -0.171 0.302 71 V C -2.536 173.699 176.094 0.236 0.000 1.035 71 V CA -3.003 59.509 62.300 0.353 0.000 0.873 71 V CB 2.168 34.259 31.823 0.446 0.000 0.992 71 V HN 0.974 9.366 8.190 0.336 0.000 0.428 72 V N -1.539 118.503 119.914 0.214 0.000 2.555 72 V HA 0.695 4.873 4.120 0.097 0.000 0.302 72 V C -2.239 173.924 176.094 0.115 0.000 1.038 72 V CA -4.562 57.813 62.300 0.125 0.000 0.887 72 V CB 2.269 34.126 31.823 0.056 0.000 0.991 72 V HN -0.115 8.234 8.190 0.265 0.000 0.434 73 P HA 0.215 4.662 4.420 0.045 0.000 0.276 73 P C -1.232 176.107 177.300 0.066 0.000 1.253 73 P CA -0.540 62.597 63.100 0.062 0.000 0.766 73 P CB 0.115 31.852 31.700 0.062 0.000 0.845 74 T N 5.430 120.019 114.554 0.059 0.000 2.965 74 T HA 0.419 4.810 4.350 0.068 0.000 0.306 74 T C -2.314 172.417 174.700 0.052 0.000 0.991 74 T CA -1.938 60.202 62.100 0.066 0.000 1.001 74 T CB 1.832 70.756 68.868 0.092 0.000 0.984 74 T HN 0.553 8.815 8.240 0.037 0.000 0.446 75 P HA 0.056 4.632 4.420 0.064 -0.117 0.272 75 P C 0.597 177.923 177.300 0.043 0.000 1.223 75 P CA -0.784 62.353 63.100 0.063 0.000 0.784 75 P CB 0.922 32.669 31.700 0.079 0.000 0.923 76 I N 0.309 120.899 120.570 0.033 0.000 2.657 76 I HA -0.286 3.891 4.170 0.012 0.000 0.261 76 I C -0.049 176.079 176.117 0.019 0.000 1.212 76 I CA 1.143 62.454 61.300 0.018 0.000 1.453 76 I CB -0.324 37.683 38.000 0.011 0.000 1.092 76 I HN 0.549 8.697 8.210 0.035 0.083 0.452 77 T N -1.444 113.124 114.554 0.025 0.000 3.134 77 T HA 0.051 4.409 4.350 0.014 0.000 0.260 77 T C -1.045 173.668 174.700 0.023 0.000 1.027 77 T CA -0.463 61.649 62.100 0.019 0.000 0.913 77 T CB 0.334 69.211 68.868 0.014 0.000 1.046 77 T HN -0.382 7.813 8.240 0.032 0.064 0.553 78 A N 2.867 125.706 122.820 0.031 0.000 2.286 78 A HA 0.145 4.483 4.320 0.029 0.000 0.286 78 A C -0.694 176.912 177.584 0.037 0.000 1.097 78 A CA -0.313 51.745 52.037 0.035 0.000 0.821 78 A CB 1.078 20.105 19.000 0.046 0.000 1.076 78 A HN -0.267 7.719 8.150 0.035 0.185 0.490 79 S N 0.219 115.939 115.700 0.034 0.000 2.433 79 S HA 0.059 4.552 4.470 0.039 0.000 0.310 79 S C -1.031 173.598 174.600 0.047 0.000 1.097 79 S CA -0.638 57.583 58.200 0.036 0.000 1.103 79 S CB 0.693 63.907 63.200 0.023 0.000 0.992 79 S HN -0.003 8.325 8.310 0.030 0.000 0.469 80 L N 5.485 126.748 121.223 0.066 0.000 2.265 80 L HA 0.222 4.614 4.340 0.086 0.000 0.288 80 L C -0.868 176.046 176.870 0.074 0.000 1.058 80 L CA 0.165 55.058 54.840 0.088 0.000 0.809 80 L CB 1.027 43.164 42.059 0.130 0.000 1.179 80 L HN 0.206 8.476 8.230 0.066 0.000 0.429 81 S N 3.818 119.549 115.700 0.052 0.000 2.578 81 S HA 0.390 4.870 4.470 0.016 0.000 0.301 81 S C 0.427 175.048 174.600 0.034 0.000 1.091 81 S CA -1.968 56.234 58.200 0.003 0.000 1.032 81 S CB 2.556 65.713 63.200 -0.072 0.000 1.064 81 S HN 0.243 8.585 8.310 0.053 0.000 0.508 82 H N 3.977 123.086 119.070 0.064 0.000 2.489 82 H HA -0.273 4.334 4.556 0.085 0.000 0.293 82 H C 1.223 176.589 175.328 0.064 0.000 1.066 82 H CA 3.211 59.299 56.048 0.067 0.000 1.305 82 H CB 0.046 29.838 29.762 0.051 0.000 1.386 82 H HN 0.583 8.860 8.280 -0.005 0.000 0.551 83 N N 0.483 119.044 118.700 -0.232 0.000 2.084 83 N HA -0.282 4.447 4.740 -0.019 0.000 0.190 83 N C 2.093 177.598 175.510 -0.008 0.000 1.030 83 N CA 2.956 55.939 53.050 -0.112 0.000 0.849 83 N CB -0.477 37.898 38.487 -0.187 0.000 1.012 83 N HN 0.319 8.371 8.380 -0.498 0.029 0.423 84 R N -0.906 119.591 120.500 -0.005 0.000 2.081 84 R HA -0.250 4.088 4.340 -0.003 0.000 0.235 84 R C 2.291 178.620 176.300 0.047 0.000 1.131 84 R CA 3.010 59.120 56.100 0.017 0.000 0.960 84 R CB -0.315 30.001 30.300 0.026 0.000 0.856 84 R HN -0.026 8.133 8.270 -0.030 0.093 0.436 85 I N -3.575 117.075 120.570 0.133 0.000 2.315 85 I HA -0.359 3.936 4.170 0.208 0.000 0.248 85 I C 1.230 177.455 176.117 0.180 0.000 1.117 85 I CA 3.421 64.872 61.300 0.252 0.000 1.404 85 I CB -0.428 37.819 38.000 0.412 0.000 1.071 85 I HN -0.125 8.167 8.210 0.137 0.000 0.419 86 R N -0.377 120.205 120.500 0.138 0.000 2.148 86 R HA -0.256 4.159 4.340 0.124 0.000 0.227 86 R C 2.331 178.658 176.300 0.045 0.000 1.103 86 R CA 2.473 58.635 56.100 0.103 0.000 0.983 86 R CB -1.417 28.946 30.300 0.105 0.000 0.874 86 R HN -0.296 8.061 8.270 0.144 0.000 0.451 87 E N 0.238 120.449 120.200 0.018 0.000 2.107 87 E HA -0.198 4.147 4.350 -0.008 0.000 0.191 87 E C 2.400 178.959 176.600 -0.067 0.000 0.982 87 E CA 2.471 58.860 56.400 -0.018 0.000 0.809 87 E CB -0.493 29.195 29.700 -0.021 0.000 0.756 87 E HN -0.593 7.672 8.360 0.029 0.112 0.459 88 I N 0.550 121.041 120.570 -0.132 0.000 2.226 88 I HA -0.488 3.533 4.170 -0.248 0.000 0.245 88 I C 1.882 177.841 176.117 -0.263 0.000 1.100 88 I CA 3.981 65.093 61.300 -0.313 0.000 1.374 88 I CB -0.276 37.286 38.000 -0.730 0.000 1.057 88 I HN 0.228 8.194 8.210 -0.084 0.194 0.413 89 L N -1.380 119.774 121.223 -0.114 0.000 2.013 89 L HA -0.550 3.815 4.340 0.042 0.000 0.212 89 L C 1.880 178.746 176.870 -0.006 0.000 1.073 89 L CA 3.676 58.526 54.840 0.017 0.000 0.753 89 L CB -0.909 41.216 42.059 0.110 0.000 0.890 89 L HN 0.508 8.597 8.230 -0.051 0.110 0.432 90 K N -1.211 119.182 120.400 -0.012 0.000 2.057 90 K HA -0.485 3.837 4.320 0.003 0.000 0.207 90 K C 2.241 178.827 176.600 -0.024 0.000 1.049 90 K CA 3.495 59.777 56.287 -0.009 0.000 0.931 90 K CB -0.229 32.267 32.500 -0.006 0.000 0.714 90 K HN -0.420 7.740 8.250 -0.012 0.082 0.440 91 A N -0.800 121.991 122.820 -0.048 0.000 1.858 91 A HA -0.370 3.928 4.320 -0.036 0.000 0.216 91 A C 2.101 179.660 177.584 -0.042 0.000 1.190 91 A CA 3.264 55.270 52.037 -0.052 0.000 0.617 91 A CB -0.628 18.324 19.000 -0.080 0.000 0.827 91 A HN 0.180 8.204 8.150 -0.062 0.089 0.443 92 S N -1.231 114.437 115.700 -0.054 0.000 2.368 92 S HA -0.296 4.161 4.470 -0.022 0.000 0.224 92 S C 2.389 176.986 174.600 -0.004 0.000 1.029 92 S CA 3.796 61.981 58.200 -0.026 0.000 0.988 92 S CB -0.302 62.885 63.200 -0.022 0.000 0.838 92 S HN -0.062 8.197 8.310 -0.084 0.000 0.462 93 R N 0.444 120.944 120.500 -0.000 0.000 2.096 93 R HA -0.340 4.007 4.340 0.011 0.000 0.235 93 R C 1.929 178.230 176.300 0.002 0.000 1.127 93 R CA 3.821 59.926 56.100 0.007 0.000 0.968 93 R CB -0.112 30.196 30.300 0.013 0.000 0.861 93 R HN 0.360 8.522 8.270 -0.005 0.105 0.440 94 K N -0.422 119.976 120.400 -0.003 0.000 2.228 94 K HA -0.154 4.165 4.320 -0.001 0.000 0.202 94 K C 2.598 179.196 176.600 -0.002 0.000 1.051 94 K CA 2.654 58.939 56.287 -0.003 0.000 0.960 94 K CB -0.254 32.243 32.500 -0.005 0.000 0.743 94 K HN -0.303 7.942 8.250 -0.007 0.000 0.458 95 L N 0.427 121.648 121.223 -0.003 0.000 2.056 95 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 95 L C 1.229 178.101 176.870 0.002 0.000 1.078 95 L CA 2.628 57.467 54.840 -0.001 0.000 0.749 95 L CB -0.587 41.471 42.059 -0.002 0.000 0.901 95 L HN -0.419 7.677 8.230 -0.006 0.131 0.433 96 Q N -2.009 117.792 119.800 0.002 0.000 2.360 96 Q HA -0.007 4.334 4.340 0.002 0.000 0.202 96 Q C 0.172 176.173 176.000 0.001 0.000 0.915 96 Q CA -0.419 55.385 55.803 0.002 0.000 0.943 96 Q CB 0.416 29.155 28.738 0.002 0.000 1.064 96 Q HN -0.167 8.104 8.270 0.002 0.000 0.511 97 G N -0.253 108.548 108.800 0.001 0.000 2.295 97 G HA2 -0.457 3.504 3.960 0.001 0.000 0.287 97 G HA3 -0.457 3.504 3.960 0.001 0.000 0.287 97 G C -1.228 173.673 174.900 0.001 0.000 1.055 97 G CA 0.368 45.469 45.100 0.001 0.000 0.922 97 G HN 0.014 8.161 8.290 0.001 0.143 0.503 98 D N 0.122 120.523 120.400 0.003 0.000 2.620 98 D HA 0.500 5.141 4.640 0.002 0.000 0.252 98 D C -1.805 174.498 176.300 0.006 0.000 1.207 98 D CA -2.506 51.496 54.000 0.004 0.000 0.884 98 D CB 3.092 43.894 40.800 0.003 0.000 1.262 98 D HN -0.089 8.283 8.370 0.003 0.000 0.552 99 P HA 0.168 4.593 4.420 0.007 0.000 0.249 99 P C -0.953 176.353 177.300 0.009 0.000 1.229 99 P CA 0.808 63.912 63.100 0.007 0.000 0.788 99 P CB 0.465 32.168 31.700 0.005 0.000 1.072 100 D N -2.689 117.716 120.400 0.009 0.000 2.516 100 D HA -0.001 4.646 4.640 0.012 0.000 0.241 100 D C -0.387 175.919 176.300 0.010 0.000 1.246 100 D CA -0.371 53.635 54.000 0.009 0.000 0.808 100 D CB 1.008 41.812 40.800 0.007 0.000 1.147 100 D HN 0.109 8.785 8.370 0.007 -0.302 0.527 101 L N 2.800 124.029 121.223 0.010 0.000 2.418 101 L HA 0.218 4.562 4.340 0.007 0.000 0.274 101 L C -2.362 174.518 176.870 0.017 0.000 1.135 101 L CA -1.885 52.961 54.840 0.010 0.000 0.870 101 L CB 0.583 42.646 42.059 0.008 0.000 1.154 101 L HN 0.002 8.656 8.230 0.010 -0.418 0.462 102 P HA 0.121 4.557 4.420 0.027 0.000 0.275 102 P C -1.700 175.613 177.300 0.021 0.000 1.276 102 P CA -0.301 62.810 63.100 0.019 0.000 0.782 102 P CB 0.057 31.763 31.700 0.010 0.000 0.851 103 M N 4.290 123.914 119.600 0.040 0.000 2.821 103 M HA 0.286 4.781 4.480 0.026 0.000 0.294 103 M C -2.016 174.326 176.300 0.070 0.000 1.195 103 M CA -0.800 54.528 55.300 0.048 0.000 0.784 103 M CB 3.449 36.082 32.600 0.055 0.000 1.755 103 M HN -0.031 8.289 8.290 0.050 0.000 0.477 104 S N -1.992 113.754 115.700 0.077 0.000 2.685 104 S HA 0.875 5.374 4.470 0.050 0.000 0.282 104 S C -1.444 173.250 174.600 0.158 0.000 1.159 104 S CA -0.776 57.449 58.200 0.042 0.000 0.833 104 S CB 3.215 66.372 63.200 -0.071 0.000 1.151 104 S HN -0.036 8.319 8.310 0.076 0.000 0.485 105 F N -6.052 113.899 119.950 0.002 0.000 2.668 105 F HA 0.399 4.948 4.527 0.036 0.000 0.309 105 F C -2.140 173.681 175.800 0.035 0.000 1.117 105 F CA -1.242 56.775 58.000 0.029 0.000 0.951 105 F CB 1.723 40.748 39.000 0.041 0.000 1.323 105 F HN 0.148 8.152 8.300 -0.493 0.000 0.451 106 T N 2.332 117.028 114.554 0.237 0.000 2.882 106 T HA 0.260 4.709 4.350 -0.004 -0.101 0.287 106 T C -0.820 174.066 174.700 0.310 0.000 0.992 106 T CA 0.186 62.395 62.100 0.182 0.000 1.076 106 T CB 1.009 70.038 68.868 0.268 0.000 0.961 106 T HN 0.353 8.794 8.240 0.334 0.000 0.490 107 L N 4.146 125.493 121.223 0.206 0.000 2.275 107 L HA 0.209 4.725 4.340 0.292 0.000 0.288 107 L C -1.565 175.399 176.870 0.157 0.000 1.046 107 L CA -0.935 54.044 54.840 0.232 0.000 0.805 107 L CB 1.447 43.635 42.059 0.215 0.000 1.193 107 L HN 0.996 9.170 8.230 0.095 0.113 0.426 108 A N 5.266 128.133 122.820 0.079 0.000 2.341 108 A HA 0.479 4.603 4.320 -0.327 0.000 0.326 108 A C -1.681 175.841 177.584 -0.103 0.000 1.402 108 A CA -1.740 50.213 52.037 -0.141 0.000 0.957 108 A CB 0.580 19.488 19.000 -0.154 0.000 1.151 108 A HN 0.724 8.950 8.150 0.128 0.000 0.533 109 I N 5.630 126.130 120.570 -0.115 0.000 2.352 109 I HA 0.701 5.154 4.170 -0.009 -0.288 0.290 109 I C -0.932 175.132 176.117 -0.088 0.000 1.036 109 I CA -0.194 61.074 61.300 -0.053 0.000 1.336 109 I CB 1.392 39.379 38.000 -0.021 0.000 1.407 109 I HN 0.716 8.725 8.210 -0.166 0.102 0.497 110 V N 8.444 128.332 119.914 -0.044 0.000 2.378 110 V HA 0.580 4.879 4.120 -0.069 -0.221 0.288 110 V C -1.784 174.312 176.094 0.004 0.000 1.016 110 V CA -2.727 59.551 62.300 -0.037 0.000 0.840 110 V CB 2.918 34.722 31.823 -0.032 0.000 0.994 110 V HN 0.564 8.745 8.190 -0.015 0.000 0.431 111 E N 9.293 129.490 120.200 -0.006 0.000 2.392 111 E HA 0.011 4.367 4.350 0.011 0.000 0.256 111 E C 0.351 176.971 176.600 0.033 0.000 1.145 111 E CA -0.466 55.939 56.400 0.009 0.000 0.929 111 E CB 1.768 31.465 29.700 -0.004 0.000 0.998 111 E HN 0.425 8.658 8.360 -0.025 0.112 0.442 112 S N 1.660 117.383 115.700 0.038 0.000 2.515 112 S HA -0.191 4.334 4.470 0.093 0.000 0.231 112 S C 0.116 174.745 174.600 0.047 0.000 0.987 112 S CA 2.202 60.436 58.200 0.056 0.000 0.936 112 S CB -0.043 63.179 63.200 0.038 0.000 0.766 112 S HN 0.613 8.939 8.310 0.026 0.000 0.528 113 D N -0.803 119.613 120.400 0.027 0.000 2.336 113 D HA 0.092 4.745 4.640 0.022 0.000 0.228 113 D C -1.022 175.284 176.300 0.011 0.000 1.120 113 D CA 0.026 54.037 54.000 0.018 0.000 0.839 113 D CB -0.479 40.326 40.800 0.008 0.000 0.932 113 D HN -0.056 8.271 8.370 0.020 0.055 0.509 114 S N -4.757 110.951 115.700 0.014 0.000 3.586 114 S HA -0.388 4.074 4.470 -0.013 0.000 0.309 114 S C -1.361 173.223 174.600 -0.028 0.000 1.195 114 S CA 0.976 59.170 58.200 -0.010 0.000 0.895 114 S CB -1.397 61.794 63.200 -0.014 0.000 0.983 114 S HN -0.308 7.799 8.310 0.031 0.222 0.563 115 T N 2.248 116.788 114.554 -0.023 0.000 2.738 115 T HA 0.074 4.407 4.350 -0.028 0.000 0.298 115 T C -0.952 173.713 174.700 -0.058 0.000 0.962 115 T CA 0.874 62.956 62.100 -0.030 0.000 0.972 115 T CB 0.518 69.375 68.868 -0.018 0.000 0.928 115 T HN -0.812 7.396 8.240 -0.011 0.026 0.474 116 I N 8.727 129.247 120.570 -0.084 0.000 2.325 116 I HA 0.434 4.734 4.170 -0.183 -0.241 0.291 116 I C -0.168 175.839 176.117 -0.184 0.000 1.019 116 I CA -0.783 60.407 61.300 -0.184 0.000 1.302 116 I CB 0.431 38.269 38.000 -0.270 0.000 1.401 116 I HN 0.342 8.517 8.210 -0.058 0.000 0.485 117 V N 8.907 128.699 119.914 -0.202 0.000 2.350 117 V HA 0.224 4.347 4.120 0.005 0.000 0.285 117 V C -1.431 174.596 176.094 -0.112 0.000 1.014 117 V CA -1.242 61.007 62.300 -0.085 0.000 0.831 117 V CB 1.714 33.517 31.823 -0.033 0.000 1.000 117 V HN 1.092 9.031 8.190 -0.211 0.124 0.433 118 Y N 8.041 128.392 120.300 0.085 0.000 2.436 118 Y HA 0.271 5.104 4.550 0.126 -0.207 0.343 118 Y C -0.223 175.787 175.900 0.184 0.000 1.008 118 Y CA -0.055 58.116 58.100 0.119 0.000 1.241 118 Y CB 0.121 38.639 38.460 0.096 0.000 1.153 118 Y HN 0.386 8.833 8.280 0.278 0.000 0.521 119 Y N 8.053 128.430 120.300 0.130 0.000 2.328 119 Y HA 0.190 4.783 4.550 0.071 0.000 0.333 119 Y C -2.031 173.896 175.900 0.045 0.000 0.958 119 Y CA -1.989 56.152 58.100 0.069 0.000 1.167 119 Y CB 2.560 41.039 38.460 0.031 0.000 1.151 119 Y HN 0.995 9.344 8.280 0.296 0.108 0.470 120 K N 9.680 129.948 120.400 -0.220 0.000 2.285 120 K HA 0.064 4.270 4.320 -0.190 0.000 0.286 120 K C -1.749 174.518 176.600 -0.555 0.000 1.072 120 K CA -0.961 55.161 56.287 -0.275 0.000 0.913 120 K CB 0.415 32.851 32.500 -0.107 0.000 1.067 120 K HN 0.404 8.602 8.250 -0.087 0.000 0.479 121 L N 7.672 128.542 121.223 -0.587 0.000 2.317 121 L HA 0.443 4.433 4.340 -0.583 0.000 0.281 121 L C -1.927 174.640 176.870 -0.506 0.000 1.024 121 L CA -0.528 53.932 54.840 -0.634 0.000 0.810 121 L CB 2.550 44.154 42.059 -0.759 0.000 1.240 121 L HN 0.320 8.223 8.230 -0.545 0.000 0.427 122 T N 3.821 118.181 114.554 -0.323 0.000 2.908 122 T HA 0.384 4.611 4.350 -0.206 0.000 0.290 122 T C -1.526 173.098 174.700 -0.128 0.000 1.034 122 T CA -1.728 60.252 62.100 -0.200 0.000 1.010 122 T CB 2.160 70.948 68.868 -0.132 0.000 1.068 122 T HN -0.064 8.005 8.240 -0.284 0.000 0.481 123 D N 0.000 120.366 120.400 -0.056 0.000 6.856 123 D HA 0.000 4.649 4.640 0.015 0.000 0.175 123 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 123 D CB 0.000 40.818 40.800 0.030 0.000 0.688 123 D HN 0.000 8.344 8.370 -0.044 0.000 0.683