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 2yrn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRK PVIHGLEDQK RIYTDWANHY LAKSGHKRLI RDLQQDVTDG DATA SEQUENCE VLLAQIIQVV ANEKIEDING CPKNRSQMIE NIDACLNFLA AKGINIQGLS DATA SEQUENCE AEEIRNGNLK AILGLFFSLS RYKQQQQQP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N 2.078 117.787 115.700 0.015 0.000 2.521 2 S HA 0.364 4.843 4.470 0.014 0.000 0.295 2 S C -0.108 174.497 174.600 0.008 0.000 1.098 2 S CA -0.846 57.363 58.200 0.014 0.000 0.999 2 S CB 2.191 65.402 63.200 0.020 0.000 1.034 2 S HN -0.083 8.236 8.310 0.015 0.000 0.483 3 S N 5.082 120.786 115.700 0.006 0.000 2.687 3 S HA 0.204 4.673 4.470 -0.001 0.000 0.283 3 S C -0.473 174.124 174.600 -0.005 0.000 1.170 3 S CA -0.143 58.057 58.200 0.001 0.000 1.008 3 S CB 1.341 64.543 63.200 0.003 0.000 1.026 3 S HN 0.118 8.433 8.310 0.009 0.000 0.541 4 G N 0.577 109.370 108.800 -0.012 0.000 2.182 4 G HA2 0.143 4.091 3.960 -0.019 0.000 0.293 4 G HA3 0.143 4.083 3.960 -0.032 0.000 0.293 4 G C -1.567 173.318 174.900 -0.025 0.000 1.409 4 G CA 0.468 45.554 45.100 -0.022 0.000 1.153 4 G HN 0.207 8.491 8.290 -0.011 0.000 0.586 5 S N 1.063 116.751 115.700 -0.020 0.000 2.685 5 S HA 0.167 4.622 4.470 -0.024 0.000 0.282 5 S C -0.240 174.350 174.600 -0.016 0.000 1.159 5 S CA -0.915 57.274 58.200 -0.019 0.000 0.833 5 S CB 1.038 64.231 63.200 -0.012 0.000 1.151 5 S HN -0.248 8.053 8.310 -0.015 0.000 0.485 6 S N 3.002 118.693 115.700 -0.015 0.000 2.466 6 S HA 0.246 4.709 4.470 -0.012 0.000 0.313 6 S C -0.799 173.796 174.600 -0.007 0.000 1.078 6 S CA -0.143 58.050 58.200 -0.012 0.000 1.115 6 S CB 0.012 63.203 63.200 -0.014 0.000 1.006 6 S HN 0.282 8.583 8.310 -0.016 0.000 0.487 7 G N 3.165 111.962 108.800 -0.004 0.000 3.247 7 G HA2 0.225 4.183 3.960 -0.002 0.000 0.163 7 G HA3 0.225 4.185 3.960 0.000 0.000 0.163 7 G C -1.978 172.923 174.900 0.001 0.000 1.206 7 G CA -0.236 44.863 45.100 -0.001 0.000 0.918 7 G HN 0.094 8.382 8.290 -0.003 0.000 0.625 8 K N 0.365 120.767 120.400 0.003 0.000 2.143 8 K HA 0.102 4.424 4.320 0.003 0.000 0.272 8 K C -0.571 176.034 176.600 0.008 0.000 1.001 8 K CA -0.286 56.004 56.287 0.004 0.000 0.915 8 K CB 0.569 33.071 32.500 0.003 0.000 1.047 8 K HN -0.047 8.205 8.250 0.003 0.000 0.458 9 R N 2.243 122.749 120.500 0.009 0.000 2.343 9 R HA 0.148 4.499 4.340 0.019 0.000 0.320 9 R C -0.683 175.625 176.300 0.014 0.000 0.956 9 R CA -0.078 56.030 56.100 0.014 0.000 0.836 9 R CB 0.389 30.697 30.300 0.012 0.000 1.151 9 R HN 0.210 8.484 8.270 0.006 0.000 0.450 10 K N 4.010 124.420 120.400 0.017 0.000 2.443 10 K HA 0.449 4.775 4.320 0.010 0.000 0.251 10 K C -2.317 174.293 176.600 0.017 0.000 0.972 10 K CA -2.454 53.841 56.287 0.012 0.000 0.833 10 K CB 1.540 34.043 32.500 0.005 0.000 1.317 10 K HN 0.120 8.384 8.250 0.023 0.000 0.441 11 P HA 0.076 4.510 4.420 0.025 0.000 0.269 11 P C -1.103 176.197 177.300 -0.001 0.000 1.252 11 P CA 0.020 63.128 63.100 0.013 0.000 0.780 11 P CB -0.170 31.535 31.700 0.008 0.000 0.829 12 V N 3.280 123.194 119.914 0.000 0.000 2.932 12 V HA 0.213 4.297 4.120 -0.061 0.000 0.307 12 V C -1.348 174.698 176.094 -0.080 0.000 1.147 12 V CA -0.644 61.618 62.300 -0.063 0.000 0.951 12 V CB 3.015 34.767 31.823 -0.119 0.000 1.031 12 V HN -0.008 8.202 8.190 0.034 0.000 0.426 13 I N 4.830 125.330 120.570 -0.117 0.000 2.612 13 I HA 0.154 4.340 4.170 0.026 0.000 0.295 13 I C -0.340 175.641 176.117 -0.226 0.000 1.011 13 I CA -0.070 61.186 61.300 -0.073 0.000 1.326 13 I CB 0.349 38.328 38.000 -0.035 0.000 1.427 13 I HN 0.141 8.284 8.210 -0.112 0.000 0.537 14 H N 4.382 123.444 119.070 -0.013 0.000 2.530 14 H HA 0.181 4.888 4.556 -0.020 -0.163 0.246 14 H C 0.110 175.432 175.328 -0.011 0.000 1.346 14 H CA -1.113 54.922 56.048 -0.022 0.000 1.424 14 H CB 0.035 29.768 29.762 -0.048 0.000 1.445 14 H HN 0.205 8.570 8.280 0.142 0.000 0.511 15 G N 1.085 109.915 108.800 0.051 0.000 2.902 15 G HA2 -0.265 3.721 3.960 0.043 0.000 0.240 15 G HA3 -0.265 3.711 3.960 0.026 0.000 0.240 15 G C 0.526 175.465 174.900 0.065 0.000 1.244 15 G CA -0.117 45.010 45.100 0.045 0.000 0.862 15 G HN -0.153 8.226 8.290 -0.003 -0.090 0.603 16 L N 0.782 122.039 121.223 0.057 0.000 1.991 16 L HA -0.542 3.850 4.340 0.086 0.000 0.221 16 L C 1.977 178.890 176.870 0.073 0.000 1.079 16 L CA 3.556 58.437 54.840 0.069 0.000 0.778 16 L CB -0.702 41.388 42.059 0.052 0.000 0.893 16 L HN 0.298 8.555 8.230 0.044 0.000 0.437 17 E N -3.719 116.514 120.200 0.055 0.000 2.118 17 E HA -0.393 3.990 4.350 0.056 0.000 0.195 17 E C 2.279 178.913 176.600 0.057 0.000 0.992 17 E CA 2.706 59.137 56.400 0.052 0.000 0.804 17 E CB -0.998 28.724 29.700 0.037 0.000 0.741 17 E HN 0.404 8.791 8.360 0.045 0.000 0.458 18 D N 0.057 120.496 120.400 0.065 0.000 2.144 18 D HA -0.186 4.506 4.640 0.088 0.000 0.200 18 D C 2.336 178.682 176.300 0.076 0.000 0.978 18 D CA 2.660 56.720 54.000 0.100 0.000 0.833 18 D CB -0.326 40.555 40.800 0.135 0.000 0.961 18 D HN -0.595 7.698 8.370 0.059 0.113 0.470 19 Q N -0.760 119.064 119.800 0.040 0.000 2.020 19 Q HA -0.373 3.818 4.340 -0.249 0.000 0.202 19 Q C 2.118 178.081 176.000 -0.061 0.000 0.982 19 Q CA 2.892 58.637 55.803 -0.096 0.000 0.838 19 Q CB -0.178 28.563 28.738 0.005 0.000 0.899 19 Q HN 0.153 8.373 8.270 0.071 0.092 0.423 20 K N -1.774 118.677 120.400 0.085 0.000 2.163 20 K HA -0.492 3.949 4.320 0.202 0.000 0.210 20 K C 1.763 178.386 176.600 0.038 0.000 1.048 20 K CA 3.624 59.977 56.287 0.110 0.000 0.928 20 K CB -0.268 32.282 32.500 0.083 0.000 0.716 20 K HN -0.410 7.897 8.250 0.095 0.000 0.459 21 R N -1.965 118.534 120.500 -0.002 0.000 2.051 21 R HA -0.155 4.184 4.340 -0.002 0.000 0.225 21 R C 2.122 178.383 176.300 -0.065 0.000 1.155 21 R CA 2.340 58.430 56.100 -0.017 0.000 0.945 21 R CB -0.489 29.814 30.300 0.005 0.000 0.840 21 R HN -0.791 7.357 8.270 0.006 0.126 0.432 22 I N -0.758 119.716 120.570 -0.160 0.000 2.141 22 I HA -0.623 3.447 4.170 -0.167 0.000 0.243 22 I C 2.295 178.324 176.117 -0.147 0.000 1.035 22 I CA 4.403 65.556 61.300 -0.246 0.000 1.302 22 I CB -0.314 37.388 38.000 -0.497 0.000 1.006 22 I HN -0.719 7.398 8.210 -0.156 0.000 0.413 23 Y N -3.277 116.972 120.300 -0.085 0.000 2.145 23 Y HA -0.381 4.152 4.550 -0.028 0.000 0.286 23 Y C 2.469 178.248 175.900 -0.202 0.000 1.145 23 Y CA 2.630 60.629 58.100 -0.169 0.000 1.148 23 Y CB -1.284 36.944 38.460 -0.387 0.000 0.981 23 Y HN -0.265 7.802 8.280 -0.355 0.000 0.507 24 T N 1.966 116.475 114.554 -0.074 0.000 2.649 24 T HA -0.495 3.757 4.350 -0.164 0.000 0.268 24 T C 1.587 176.317 174.700 0.050 0.000 1.036 24 T CA 5.490 67.552 62.100 -0.065 0.000 1.157 24 T CB -0.750 68.105 68.868 -0.022 0.000 0.861 24 T HN -0.526 7.622 8.240 -0.047 0.064 0.445 25 D N 1.153 121.599 120.400 0.077 0.000 2.117 25 D HA -0.204 4.480 4.640 0.073 0.000 0.198 25 D C 1.646 178.054 176.300 0.180 0.000 0.982 25 D CA 3.166 57.225 54.000 0.098 0.000 0.828 25 D CB -0.099 40.738 40.800 0.061 0.000 0.967 25 D HN -0.451 7.946 8.370 0.047 0.001 0.464 26 W N 0.798 122.144 121.300 0.077 0.000 2.338 26 W HA -0.433 4.320 4.660 0.155 0.000 0.304 26 W C 1.276 177.987 176.519 0.321 0.000 1.212 26 W CA 3.923 61.383 57.345 0.191 0.000 1.264 26 W CB 0.135 29.748 29.460 0.254 0.000 1.142 26 W HN -0.596 7.722 8.180 0.357 0.076 0.512 27 A N -2.143 120.956 122.820 0.464 0.000 1.843 27 A HA -0.378 4.156 4.320 0.356 0.000 0.213 27 A C 2.177 179.863 177.584 0.171 0.000 1.202 27 A CA 2.649 54.915 52.037 0.382 0.000 0.607 27 A CB -0.506 18.804 19.000 0.517 0.000 0.847 27 A HN 0.132 8.551 8.150 0.464 0.008 0.445 28 N N -0.979 117.804 118.700 0.139 0.000 2.144 28 N HA -0.437 4.371 4.740 0.114 0.000 0.195 28 N C 1.646 177.191 175.510 0.058 0.000 1.006 28 N CA 3.656 56.766 53.050 0.100 0.000 0.880 28 N CB -0.536 38.003 38.487 0.088 0.000 1.018 28 N HN 0.057 8.526 8.380 0.148 0.000 0.443 29 H N 1.465 120.472 119.070 -0.105 0.000 2.353 29 H HA -0.364 4.097 4.556 -0.159 0.000 0.298 29 H C 2.195 177.357 175.328 -0.276 0.000 1.103 29 H CA 3.563 59.465 56.048 -0.242 0.000 1.293 29 H CB -0.284 29.222 29.762 -0.427 0.000 1.372 29 H HN -0.270 8.042 8.280 0.080 0.017 0.501 30 Y N -3.039 116.926 120.300 -0.559 0.000 2.421 30 Y HA -0.248 3.839 4.550 -0.772 0.000 0.292 30 Y C 2.362 178.096 175.900 -0.277 0.000 1.136 30 Y CA 3.640 61.406 58.100 -0.557 0.000 1.255 30 Y CB -0.585 37.589 38.460 -0.477 0.000 0.991 30 Y HN 0.264 8.223 8.280 -0.357 0.107 0.552 31 L N -1.286 119.921 121.223 -0.026 0.000 2.034 31 L HA -0.303 3.991 4.340 -0.077 0.000 0.203 31 L C 2.033 178.955 176.870 0.087 0.000 1.074 31 L CA 1.980 56.823 54.840 0.005 0.000 0.748 31 L CB 0.151 42.254 42.059 0.073 0.000 0.905 31 L HN -0.758 7.303 8.230 -0.012 0.162 0.439 32 A N -1.658 121.210 122.820 0.079 0.000 1.883 32 A HA -0.338 4.041 4.320 0.098 0.000 0.217 32 A C 1.788 179.396 177.584 0.041 0.000 1.186 32 A CA 3.151 55.232 52.037 0.073 0.000 0.624 32 A CB -0.514 18.521 19.000 0.059 0.000 0.822 32 A HN 0.376 8.565 8.150 0.065 0.000 0.444 33 K N -1.184 119.217 120.400 0.002 0.000 2.127 33 K HA -0.314 4.019 4.320 0.022 0.000 0.208 33 K C 1.221 177.819 176.600 -0.002 0.000 1.047 33 K CA 2.657 58.937 56.287 -0.010 0.000 0.927 33 K CB -0.407 32.035 32.500 -0.098 0.000 0.716 33 K HN -0.163 8.072 8.250 -0.025 0.000 0.450 34 S N -1.466 114.233 115.700 -0.001 0.000 2.677 34 S HA -0.013 4.462 4.470 0.008 0.000 0.246 34 S C 0.521 175.150 174.600 0.047 0.000 1.005 34 S CA -0.295 57.914 58.200 0.014 0.000 1.062 34 S CB -0.170 63.028 63.200 -0.004 0.000 0.778 34 S HN -0.669 7.523 8.310 -0.011 0.111 0.461 35 G N 2.372 111.202 108.800 0.050 0.000 2.370 35 G HA2 -0.424 3.584 3.960 0.040 0.000 0.293 35 G HA3 -0.424 3.559 3.960 0.039 0.000 0.293 35 G C -1.411 173.547 174.900 0.097 0.000 0.992 35 G CA 1.016 46.148 45.100 0.053 0.000 1.247 35 G HN 0.098 8.231 8.290 0.037 0.180 0.505 36 H N 1.659 120.728 119.070 -0.003 0.000 2.632 36 H HA 0.161 4.716 4.556 -0.001 0.000 0.258 36 H C -0.439 174.892 175.328 0.004 0.000 1.278 36 H CA -2.095 53.953 56.048 -0.000 0.000 1.352 36 H CB 0.050 29.813 29.762 0.001 0.000 1.418 36 H HN -0.613 7.754 8.280 0.145 0.000 0.513 37 K N 3.768 124.036 120.400 -0.220 0.000 1.998 37 K HA -0.381 3.882 4.320 -0.096 0.000 0.228 37 K C 0.275 176.724 176.600 -0.251 0.000 1.053 37 K CA 2.393 58.568 56.287 -0.187 0.000 0.988 37 K CB -0.153 32.255 32.500 -0.152 0.000 0.735 37 K HN 0.318 8.473 8.250 -0.157 0.000 0.448 38 R N -0.490 119.753 120.500 -0.429 0.000 2.705 38 R HA -0.167 4.088 4.340 -0.141 0.000 0.264 38 R C -1.328 174.910 176.300 -0.103 0.000 0.988 38 R CA 0.929 56.859 56.100 -0.283 0.000 1.103 38 R CB 0.511 30.639 30.300 -0.286 0.000 0.950 38 R HN 0.018 7.981 8.270 -0.511 0.000 0.427 39 L N 0.444 121.686 121.223 0.031 0.000 2.250 39 L HA 0.320 4.808 4.340 0.181 -0.039 0.252 39 L C -0.226 176.709 176.870 0.108 0.000 1.054 39 L CA -2.121 52.782 54.840 0.104 0.000 0.856 39 L CB 3.492 45.588 42.059 0.062 0.000 1.443 39 L HN -0.281 7.955 8.230 0.010 0.000 0.427 40 I N 0.492 121.123 120.570 0.101 0.000 2.291 40 I HA -0.090 4.138 4.170 0.095 0.000 0.290 40 I C -0.654 175.498 176.117 0.059 0.000 1.050 40 I CA 0.221 61.573 61.300 0.087 0.000 1.245 40 I CB -0.149 37.904 38.000 0.090 0.000 1.405 40 I HN 0.357 9.036 8.210 0.100 -0.409 0.478 41 R N 5.936 126.468 120.500 0.053 0.000 2.052 41 R HA -0.035 4.327 4.340 0.036 0.000 0.224 41 R C -0.202 176.122 176.300 0.039 0.000 1.149 41 R CA 1.237 57.361 56.100 0.040 0.000 0.962 41 R CB 0.865 31.186 30.300 0.035 0.000 0.856 41 R HN 0.170 8.475 8.270 0.059 0.000 0.433 42 D N -1.225 119.202 120.400 0.045 0.000 2.461 42 D HA 0.202 4.867 4.640 0.041 0.000 0.240 42 D C 0.260 176.595 176.300 0.059 0.000 1.094 42 D CA -0.635 53.393 54.000 0.046 0.000 0.868 42 D CB 0.961 41.787 40.800 0.043 0.000 1.062 42 D HN -0.244 8.156 8.370 0.049 0.000 0.530 43 L N 5.480 126.736 121.223 0.056 0.000 2.064 43 L HA -0.401 3.987 4.340 0.081 0.000 0.216 43 L C 1.298 178.233 176.870 0.109 0.000 1.077 43 L CA 3.396 58.280 54.840 0.074 0.000 0.766 43 L CB 0.326 42.410 42.059 0.041 0.000 0.890 43 L HN 0.551 8.806 8.230 0.043 0.000 0.435 44 Q N -4.477 115.374 119.800 0.086 0.000 2.224 44 Q HA -0.324 4.071 4.340 0.091 0.000 0.203 44 Q C 1.302 177.344 176.000 0.069 0.000 0.970 44 Q CA 3.132 58.982 55.803 0.079 0.000 0.865 44 Q CB -0.312 28.463 28.738 0.061 0.000 0.922 44 Q HN 0.365 8.668 8.270 0.072 0.010 0.445 45 Q N -4.777 115.062 119.800 0.064 0.000 2.247 45 Q HA -0.004 4.366 4.340 0.050 0.000 0.204 45 Q C 0.008 176.047 176.000 0.065 0.000 0.872 45 Q CA 0.505 56.341 55.803 0.056 0.000 0.951 45 Q CB 0.507 29.272 28.738 0.045 0.000 1.099 45 Q HN 0.016 8.164 8.270 0.064 0.160 0.501 46 D N -1.573 118.879 120.400 0.087 0.000 2.379 46 D HA -0.005 4.688 4.640 0.087 0.000 0.208 46 D C 0.091 176.458 176.300 0.112 0.000 1.065 46 D CA 0.654 54.716 54.000 0.104 0.000 0.848 46 D CB 1.040 41.917 40.800 0.128 0.000 0.949 46 D HN -0.229 7.989 8.370 0.096 0.210 0.509 47 V N -7.967 112.010 119.914 0.105 0.000 2.925 47 V HA 0.493 4.650 4.120 0.062 0.000 0.361 47 V C -0.426 175.695 176.094 0.045 0.000 1.361 47 V CA -1.634 60.714 62.300 0.079 0.000 1.184 47 V CB -0.306 31.579 31.823 0.103 0.000 1.245 47 V HN -0.774 7.428 8.190 0.100 0.048 0.575 48 T N -3.739 110.840 114.554 0.041 0.000 3.044 48 T HA -0.008 4.357 4.350 0.025 0.000 0.255 48 T C 0.470 175.180 174.700 0.016 0.000 1.073 48 T CA 2.205 64.322 62.100 0.027 0.000 1.125 48 T CB 0.875 69.761 68.868 0.029 0.000 0.908 48 T HN -0.069 8.200 8.240 0.048 0.000 0.480 49 D N -2.469 117.940 120.400 0.015 0.000 2.417 49 D HA -0.018 4.624 4.640 0.003 0.000 0.207 49 D C 0.581 176.877 176.300 -0.006 0.000 1.075 49 D CA -0.338 53.665 54.000 0.005 0.000 0.851 49 D CB 0.054 40.859 40.800 0.009 0.000 0.976 49 D HN -0.284 8.099 8.370 0.023 0.000 0.505 50 G N -0.279 108.517 108.800 -0.008 0.000 2.267 50 G HA2 -0.376 3.564 3.960 -0.033 0.000 0.257 50 G HA3 -0.376 3.562 3.960 -0.037 0.000 0.257 50 G C 0.740 175.616 174.900 -0.040 0.000 0.998 50 G CA 1.439 46.522 45.100 -0.029 0.000 0.620 50 G HN -0.051 8.243 8.290 0.005 0.000 0.529 51 V N 2.981 122.880 119.914 -0.025 0.000 2.216 51 V HA -0.590 3.502 4.120 -0.047 0.000 0.243 51 V C 0.981 177.055 176.094 -0.034 0.000 1.044 51 V CA 4.832 67.114 62.300 -0.030 0.000 0.995 51 V CB -0.152 31.665 31.823 -0.010 0.000 0.633 51 V HN -0.764 7.442 8.190 -0.012 -0.024 0.446 52 L N -1.761 119.461 121.223 -0.003 0.000 2.187 52 L HA -0.341 3.984 4.340 -0.026 0.000 0.213 52 L C 1.794 178.662 176.870 -0.004 0.000 1.100 52 L CA 2.554 57.396 54.840 0.004 0.000 0.765 52 L CB -0.147 41.947 42.059 0.059 0.000 0.904 52 L HN -0.937 7.506 8.230 0.013 -0.206 0.437 53 L N -2.251 118.971 121.223 -0.002 0.000 2.005 53 L HA -0.283 4.090 4.340 0.056 0.000 0.207 53 L C 1.280 178.095 176.870 -0.091 0.000 1.072 53 L CA 2.702 57.532 54.840 -0.017 0.000 0.744 53 L CB -0.633 41.400 42.059 -0.043 0.000 0.895 53 L HN -0.429 7.686 8.230 -0.002 0.114 0.433 54 A N -1.865 120.879 122.820 -0.127 0.000 1.933 54 A HA -0.402 3.772 4.320 -0.243 0.000 0.218 54 A C 2.146 179.615 177.584 -0.191 0.000 1.175 54 A CA 2.960 54.880 52.037 -0.195 0.000 0.628 54 A CB -0.797 18.083 19.000 -0.200 0.000 0.814 54 A HN 0.065 8.153 8.150 -0.103 0.000 0.444 55 Q N -3.108 116.599 119.800 -0.155 0.000 2.325 55 Q HA -0.348 3.888 4.340 -0.174 0.000 0.211 55 Q C 1.800 177.691 176.000 -0.182 0.000 0.988 55 Q CA 2.880 58.574 55.803 -0.182 0.000 0.887 55 Q CB -0.070 28.528 28.738 -0.234 0.000 0.915 55 Q HN -0.371 7.810 8.270 -0.127 0.014 0.440 56 I N -2.994 117.489 120.570 -0.145 0.000 2.729 56 I HA -0.211 3.881 4.170 -0.130 0.000 0.256 56 I C 1.309 177.290 176.117 -0.228 0.000 1.115 56 I CA 2.350 63.570 61.300 -0.134 0.000 1.446 56 I CB 0.973 38.976 38.000 0.004 0.000 1.176 56 I HN -0.629 7.333 8.210 -0.125 0.173 0.446 57 I N 0.600 121.039 120.570 -0.219 0.000 2.118 57 I HA -0.699 3.338 4.170 -0.222 0.000 0.241 57 I C 2.052 178.009 176.117 -0.266 0.000 1.070 57 I CA 4.769 65.919 61.300 -0.251 0.000 1.327 57 I CB -0.576 37.246 38.000 -0.296 0.000 1.034 57 I HN -0.789 7.307 8.210 -0.190 0.000 0.405 58 Q N -2.369 117.250 119.800 -0.302 0.000 2.308 58 Q HA -0.292 4.020 4.340 -0.264 -0.130 0.209 58 Q C 2.627 178.539 176.000 -0.146 0.000 0.985 58 Q CA 2.780 58.438 55.803 -0.242 0.000 0.881 58 Q CB -0.175 28.426 28.738 -0.228 0.000 0.917 58 Q HN 0.002 8.082 8.270 -0.317 0.000 0.443 59 V N -0.419 119.394 119.914 -0.169 0.000 2.326 59 V HA -0.336 3.740 4.120 -0.072 0.000 0.237 59 V C 1.343 177.349 176.094 -0.146 0.000 1.044 59 V CA 3.719 65.945 62.300 -0.124 0.000 1.035 59 V CB 0.300 32.061 31.823 -0.103 0.000 0.675 59 V HN -0.436 7.439 8.190 -0.209 0.190 0.470 60 V N -1.411 118.249 119.914 -0.424 0.000 2.380 60 V HA -0.473 3.432 4.120 -0.358 0.000 0.251 60 V C 0.776 176.816 176.094 -0.090 0.000 1.063 60 V CA 2.938 64.907 62.300 -0.551 0.000 1.055 60 V CB 0.315 31.419 31.823 -1.198 0.000 0.657 60 V HN -0.209 7.647 8.190 -0.557 0.000 0.455 61 A N -4.082 118.686 122.820 -0.087 0.000 2.081 61 A HA -0.023 4.377 4.320 0.134 0.000 0.214 61 A C -1.466 176.179 177.584 0.103 0.000 1.158 61 A CA 1.499 53.556 52.037 0.033 0.000 0.724 61 A CB 0.519 19.542 19.000 0.037 0.000 0.826 61 A HN 0.122 8.050 8.150 -0.167 0.121 0.463 62 N N -5.380 113.344 118.700 0.041 0.000 2.780 62 N HA -0.323 4.493 4.740 0.016 -0.066 0.248 62 N C -1.308 174.237 175.510 0.058 0.000 1.102 62 N CA 1.147 54.224 53.050 0.045 0.000 0.697 62 N CB -2.233 36.296 38.487 0.070 0.000 1.028 62 N HN -0.500 7.640 8.380 -0.018 0.230 0.554 63 E N -1.261 118.972 120.200 0.055 0.000 2.416 63 E HA 0.233 4.623 4.350 0.065 0.000 0.273 63 E C -2.354 174.228 176.600 -0.029 0.000 0.935 63 E CA -1.284 55.164 56.400 0.080 0.000 0.784 63 E CB 3.907 33.763 29.700 0.261 0.000 1.301 63 E HN -0.596 7.683 8.360 0.019 0.093 0.454 64 K N 0.941 121.329 120.400 -0.020 0.000 2.182 64 K HA 0.225 4.461 4.320 -0.139 0.000 0.262 64 K C -1.396 175.141 176.600 -0.106 0.000 0.957 64 K CA -0.997 55.239 56.287 -0.085 0.000 0.842 64 K CB 1.310 33.783 32.500 -0.045 0.000 1.099 64 K HN 0.129 8.398 8.250 0.032 0.000 0.438 65 I N 4.764 125.218 120.570 -0.194 0.000 2.337 65 I HA 0.155 4.264 4.170 -0.102 0.000 0.285 65 I C -0.147 175.911 176.117 -0.098 0.000 1.041 65 I CA -0.833 60.359 61.300 -0.181 0.000 1.199 65 I CB 0.270 38.067 38.000 -0.339 0.000 1.370 65 I HN 0.479 8.561 8.210 -0.213 0.000 0.470 66 E N 6.045 126.218 120.200 -0.045 0.000 2.418 66 E HA -0.198 4.129 4.350 -0.039 0.000 0.197 66 E C -0.234 176.349 176.600 -0.029 0.000 1.026 66 E CA 1.348 57.729 56.400 -0.031 0.000 0.862 66 E CB -0.116 29.576 29.700 -0.012 0.000 0.799 66 E HN 0.432 8.779 8.360 -0.021 0.000 0.518 67 D N -1.540 118.842 120.400 -0.029 0.000 2.519 67 D HA 0.015 4.645 4.640 -0.016 0.000 0.238 67 D C -1.197 175.080 176.300 -0.039 0.000 1.192 67 D CA -0.181 53.805 54.000 -0.022 0.000 0.835 67 D CB -0.557 40.241 40.800 -0.004 0.000 0.975 67 D HN -0.160 8.138 8.370 -0.030 0.054 0.490 68 I N -0.631 119.908 120.570 -0.052 0.000 2.355 68 I HA 0.052 4.188 4.170 -0.057 0.000 0.288 68 I C -0.599 175.493 176.117 -0.042 0.000 0.999 68 I CA -2.635 58.630 61.300 -0.059 0.000 1.163 68 I CB 0.281 38.230 38.000 -0.087 0.000 1.316 68 I HN -0.804 7.252 8.210 -0.051 0.123 0.454 69 N N 7.337 126.017 118.700 -0.033 0.000 2.049 69 N HA -0.408 4.320 4.740 -0.021 0.000 0.198 69 N C 1.356 176.852 175.510 -0.024 0.000 1.030 69 N CA 2.748 55.784 53.050 -0.024 0.000 0.870 69 N CB 0.549 39.025 38.487 -0.019 0.000 1.045 69 N HN 0.492 8.852 8.380 -0.034 0.000 0.434 70 G N -1.164 107.620 108.800 -0.028 0.000 2.527 70 G HA2 -0.315 3.626 3.960 -0.031 0.000 0.218 70 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.218 70 G C -0.691 174.200 174.900 -0.015 0.000 1.177 70 G CA 0.404 45.490 45.100 -0.025 0.000 0.695 70 G HN 0.377 8.648 8.290 -0.032 0.000 0.517 71 C N 2.487 121.780 119.300 -0.012 0.000 2.816 71 C HA 0.318 4.776 4.460 -0.004 0.000 0.255 71 C C -2.390 172.596 174.990 -0.006 0.000 1.141 71 C CA -2.610 56.405 59.018 -0.006 0.000 1.554 71 C CB 1.826 29.563 27.740 -0.005 0.000 1.778 71 C HN -0.460 7.675 8.230 -0.013 0.086 0.429 72 P HA 0.056 4.473 4.420 -0.006 0.000 0.271 72 P C -1.807 175.492 177.300 -0.001 0.000 1.220 72 P CA 0.273 63.371 63.100 -0.004 0.000 0.768 72 P CB 0.446 32.144 31.700 -0.004 0.000 0.848 73 K N 0.888 121.287 120.400 -0.001 0.000 2.485 73 K HA 0.127 4.448 4.320 0.001 0.000 0.200 73 K C 0.205 176.805 176.600 0.001 0.000 1.344 73 K CA 0.084 56.371 56.287 0.000 0.000 0.948 73 K CB 1.634 34.134 32.500 -0.000 0.000 1.454 73 K HN 0.129 8.584 8.250 -0.002 -0.207 0.502 74 N N 0.115 118.814 118.700 -0.000 0.000 2.445 74 N HA 0.066 4.806 4.740 0.001 0.000 0.264 74 N C 0.612 176.122 175.510 0.000 0.000 1.227 74 N CA -0.098 52.952 53.050 -0.000 0.000 0.963 74 N CB 1.608 40.094 38.487 -0.001 0.000 1.188 74 N HN -0.669 7.964 8.380 -0.001 -0.254 0.491 75 R N 1.394 121.894 120.500 0.001 0.000 2.152 75 R HA -0.251 4.090 4.340 0.002 0.000 0.232 75 R C 0.755 177.055 176.300 -0.000 0.000 1.117 75 R CA 2.758 58.859 56.100 0.001 0.000 0.981 75 R CB -0.405 29.896 30.300 0.002 0.000 0.870 75 R HN 0.479 8.750 8.270 0.001 0.000 0.451 76 S N -2.117 113.582 115.700 -0.001 0.000 2.371 76 S HA -0.217 4.251 4.470 -0.002 0.000 0.221 76 S C 2.118 176.715 174.600 -0.004 0.000 1.036 76 S CA 2.540 60.738 58.200 -0.003 0.000 0.965 76 S CB -0.297 62.901 63.200 -0.003 0.000 0.845 76 S HN -0.229 8.053 8.310 -0.001 0.027 0.475 77 Q N 2.160 121.958 119.800 -0.004 0.000 2.118 77 Q HA -0.391 4.111 4.340 -0.007 -0.166 0.211 77 Q C 2.532 178.527 176.000 -0.008 0.000 0.998 77 Q CA 3.287 59.086 55.803 -0.006 0.000 0.872 77 Q CB -0.378 28.357 28.738 -0.005 0.000 0.925 77 Q HN 0.005 8.273 8.270 -0.003 0.000 0.414 78 M N -2.738 116.859 119.600 -0.006 0.000 2.144 78 M HA -0.392 4.083 4.480 -0.008 0.000 0.260 78 M C 2.218 178.512 176.300 -0.009 0.000 1.067 78 M CA 3.975 59.271 55.300 -0.006 0.000 1.095 78 M CB -0.024 32.575 32.600 -0.002 0.000 1.365 78 M HN -0.805 7.481 8.290 -0.004 0.001 0.406 79 I N -0.959 119.606 120.570 -0.008 0.000 2.091 79 I HA -0.551 3.614 4.170 -0.009 0.000 0.239 79 I C 2.011 178.121 176.117 -0.013 0.000 1.061 79 I CA 3.661 64.956 61.300 -0.009 0.000 1.317 79 I CB -1.337 36.659 38.000 -0.007 0.000 1.031 79 I HN 0.118 8.197 8.210 -0.006 0.128 0.401 80 E N -1.417 118.776 120.200 -0.012 0.000 2.136 80 E HA -0.455 3.888 4.350 -0.012 0.000 0.202 80 E C 1.982 178.569 176.600 -0.022 0.000 1.019 80 E CA 3.763 60.154 56.400 -0.015 0.000 0.819 80 E CB -1.132 28.560 29.700 -0.013 0.000 0.739 80 E HN -0.271 8.083 8.360 -0.010 0.000 0.458 81 N N -1.194 117.491 118.700 -0.025 0.000 2.000 81 N HA -0.311 4.403 4.740 -0.044 0.000 0.198 81 N C 2.328 177.812 175.510 -0.044 0.000 1.057 81 N CA 3.160 56.188 53.050 -0.037 0.000 0.858 81 N CB -0.653 37.815 38.487 -0.033 0.000 1.057 81 N HN -0.839 7.437 8.380 -0.020 0.092 0.423 82 I N 0.344 120.893 120.570 -0.035 0.000 2.208 82 I HA -0.498 3.641 4.170 -0.053 0.000 0.245 82 I C 1.986 178.082 176.117 -0.034 0.000 1.097 82 I CA 4.235 65.511 61.300 -0.039 0.000 1.363 82 I CB -0.403 37.580 38.000 -0.028 0.000 1.051 82 I HN -0.729 7.465 8.210 -0.027 0.000 0.413 83 D N -0.212 120.174 120.400 -0.024 0.000 2.092 83 D HA -0.366 4.265 4.640 -0.015 0.000 0.193 83 D C 1.931 178.226 176.300 -0.008 0.000 0.994 83 D CA 3.587 57.578 54.000 -0.015 0.000 0.828 83 D CB -0.191 40.602 40.800 -0.011 0.000 0.963 83 D HN 0.170 8.518 8.370 -0.022 0.009 0.450 84 A N -1.173 121.638 122.820 -0.014 0.000 1.948 84 A HA -0.351 3.979 4.320 0.016 0.000 0.220 84 A C 2.185 179.778 177.584 0.015 0.000 1.177 84 A CA 3.383 55.418 52.037 -0.003 0.000 0.636 84 A CB -0.619 18.364 19.000 -0.029 0.000 0.815 84 A HN 0.402 8.431 8.150 -0.022 0.109 0.449 85 C N -2.126 117.156 119.300 -0.030 0.000 2.446 85 C HA -0.323 4.093 4.460 -0.073 0.000 0.277 85 C C 1.939 176.959 174.990 0.051 0.000 1.275 85 C CA 4.291 63.288 59.018 -0.034 0.000 1.727 85 C CB -0.955 26.725 27.740 -0.101 0.000 2.010 85 C HN -0.537 7.563 8.230 -0.047 0.102 0.486 86 L N 0.260 121.489 121.223 0.010 0.000 2.027 86 L HA -0.526 3.808 4.340 -0.011 0.000 0.206 86 L C 2.026 178.910 176.870 0.023 0.000 1.074 86 L CA 3.551 58.393 54.840 0.003 0.000 0.745 86 L CB -0.937 41.113 42.059 -0.015 0.000 0.898 86 L HN -0.046 8.090 8.230 -0.010 0.088 0.433 87 N N -1.315 117.405 118.700 0.034 0.000 2.166 87 N HA -0.333 4.409 4.740 0.002 0.000 0.186 87 N C 2.095 177.629 175.510 0.041 0.000 1.019 87 N CA 3.673 56.739 53.050 0.027 0.000 0.856 87 N CB 0.208 38.711 38.487 0.028 0.000 0.993 87 N HN -0.006 8.392 8.380 0.030 0.000 0.426 88 F N 1.664 121.574 119.950 -0.068 0.000 2.186 88 F HA -0.322 4.168 4.527 -0.063 0.000 0.299 88 F C 1.075 176.816 175.800 -0.099 0.000 1.090 88 F CA 2.991 60.943 58.000 -0.079 0.000 1.307 88 F CB 0.124 39.068 39.000 -0.093 0.000 1.019 88 F HN -0.155 8.257 8.300 0.213 0.015 0.489 89 L N -1.782 119.419 121.223 -0.036 0.000 2.044 89 L HA -0.431 3.682 4.340 -0.379 0.000 0.205 89 L C 2.185 178.947 176.870 -0.179 0.000 1.075 89 L CA 2.522 57.259 54.840 -0.172 0.000 0.747 89 L CB -0.502 41.535 42.059 -0.037 0.000 0.903 89 L HN -0.352 7.862 8.230 0.148 0.105 0.435 90 A N -0.655 122.105 122.820 -0.100 0.000 1.917 90 A HA -0.271 4.285 4.320 -0.050 -0.266 0.219 90 A C 2.631 180.158 177.584 -0.095 0.000 1.182 90 A CA 2.719 54.713 52.037 -0.072 0.000 0.633 90 A CB -0.773 18.201 19.000 -0.043 0.000 0.819 90 A HN 0.017 8.129 8.150 -0.063 0.000 0.448 91 A N -2.591 120.142 122.820 -0.144 0.000 2.019 91 A HA -0.208 4.057 4.320 -0.093 0.000 0.219 91 A C 1.259 178.749 177.584 -0.156 0.000 1.164 91 A CA 2.584 54.534 52.037 -0.146 0.000 0.644 91 A CB -0.444 18.452 19.000 -0.174 0.000 0.805 91 A HN -0.338 7.712 8.150 -0.160 0.004 0.449 92 K N -4.725 115.542 120.400 -0.221 0.000 2.432 92 K HA -0.045 4.226 4.320 -0.081 0.000 0.196 92 K C 0.486 177.111 176.600 0.042 0.000 1.038 92 K CA -0.700 55.523 56.287 -0.106 0.000 0.986 92 K CB 0.246 32.608 32.500 -0.230 0.000 0.782 92 K HN -0.372 7.539 8.250 -0.305 0.156 0.485 93 G N -1.577 107.221 108.800 -0.004 0.000 2.145 93 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.176 93 G HA3 -0.283 3.696 3.960 0.031 0.000 0.176 93 G C -0.937 173.986 174.900 0.037 0.000 1.013 93 G CA -0.311 44.800 45.100 0.019 0.000 0.689 93 G HN -0.189 7.866 8.290 -0.054 0.203 0.506 94 I N 1.016 121.597 120.570 0.018 0.000 2.339 94 I HA 0.047 4.244 4.170 0.044 0.000 0.290 94 I C -1.245 174.876 176.117 0.007 0.000 0.994 94 I CA -1.167 60.146 61.300 0.023 0.000 1.191 94 I CB 1.384 39.388 38.000 0.007 0.000 1.343 94 I HN -0.696 7.504 8.210 -0.017 0.000 0.458 95 N N 7.783 126.497 118.700 0.022 0.000 2.427 95 N HA -0.045 4.700 4.740 0.009 0.000 0.269 95 N C 0.126 175.645 175.510 0.015 0.000 1.235 95 N CA 0.896 53.958 53.050 0.021 0.000 0.934 95 N CB 0.299 38.809 38.487 0.038 0.000 1.121 95 N HN 0.516 8.916 8.380 0.034 0.000 0.480 96 I N -1.734 118.835 120.570 -0.001 0.000 4.035 96 I HA 0.220 4.385 4.170 -0.009 0.000 0.321 96 I C -0.411 175.699 176.117 -0.011 0.000 1.289 96 I CA -0.520 60.774 61.300 -0.010 0.000 1.236 96 I CB 1.045 39.034 38.000 -0.018 0.000 1.076 96 I HN -0.201 8.006 8.210 -0.004 0.000 0.418 97 Q N 0.960 120.756 119.800 -0.007 0.000 2.304 97 Q HA -0.333 4.001 4.340 -0.011 0.000 0.315 97 Q C 1.145 177.136 176.000 -0.013 0.000 1.075 97 Q CA 2.178 57.976 55.803 -0.009 0.000 0.988 97 Q CB 0.196 28.931 28.738 -0.006 0.000 1.146 97 Q HN -0.308 7.960 8.270 -0.004 0.000 0.383 98 G N 2.646 111.437 108.800 -0.016 0.000 2.376 98 G HA2 -0.358 3.591 3.960 -0.019 0.000 0.208 98 G HA3 -0.358 3.587 3.960 -0.026 0.000 0.208 98 G C -0.853 174.034 174.900 -0.023 0.000 1.032 98 G CA -0.401 44.686 45.100 -0.021 0.000 0.641 98 G HN 0.269 8.551 8.290 -0.014 0.000 0.503 99 L N 0.390 121.599 121.223 -0.023 0.000 2.394 99 L HA -0.001 4.324 4.340 -0.026 0.000 0.229 99 L C -0.600 176.259 176.870 -0.018 0.000 1.225 99 L CA 0.717 55.543 54.840 -0.024 0.000 0.829 99 L CB 0.642 42.685 42.059 -0.027 0.000 1.195 99 L HN -0.356 7.786 8.230 -0.022 0.075 0.548 100 S N -2.440 113.250 115.700 -0.017 0.000 2.545 100 S HA 0.230 4.693 4.470 -0.013 0.000 0.259 100 S C 0.151 174.745 174.600 -0.011 0.000 1.092 100 S CA -0.377 57.815 58.200 -0.013 0.000 1.054 100 S CB 1.338 64.532 63.200 -0.010 0.000 1.146 100 S HN -0.122 8.177 8.310 -0.018 0.000 0.447 101 A N 7.640 130.452 122.820 -0.012 0.000 1.940 101 A HA -0.472 3.839 4.320 -0.015 0.000 0.221 101 A C 1.345 178.925 177.584 -0.007 0.000 1.190 101 A CA 3.954 55.984 52.037 -0.012 0.000 0.647 101 A CB -0.350 18.643 19.000 -0.012 0.000 0.821 101 A HN 0.824 8.967 8.150 -0.013 0.000 0.457 102 E N -1.753 118.444 120.200 -0.005 0.000 2.038 102 E HA -0.487 3.862 4.350 -0.001 0.000 0.195 102 E C 2.155 178.755 176.600 0.001 0.000 1.000 102 E CA 3.695 60.094 56.400 -0.002 0.000 0.803 102 E CB -0.437 29.262 29.700 -0.002 0.000 0.750 102 E HN 0.470 8.819 8.360 -0.006 0.007 0.448 103 E N -1.494 118.706 120.200 0.000 0.000 2.085 103 E HA -0.300 4.053 4.350 0.005 0.000 0.194 103 E C 2.715 179.320 176.600 0.009 0.000 0.994 103 E CA 2.805 59.207 56.400 0.004 0.000 0.801 103 E CB -0.646 29.054 29.700 0.000 0.000 0.743 103 E HN -0.724 7.634 8.360 -0.003 0.000 0.453 104 I N -1.124 119.450 120.570 0.006 0.000 2.252 104 I HA -0.449 3.734 4.170 0.022 0.000 0.245 104 I C 1.982 178.110 176.117 0.018 0.000 1.102 104 I CA 3.712 65.020 61.300 0.014 0.000 1.385 104 I CB -0.226 37.776 38.000 0.003 0.000 1.064 104 I HN -0.069 8.134 8.210 0.000 0.007 0.414 105 R N -1.451 119.055 120.500 0.011 0.000 2.120 105 R HA -0.372 3.977 4.340 0.015 0.000 0.234 105 R C 1.675 177.985 176.300 0.016 0.000 1.123 105 R CA 3.284 59.391 56.100 0.012 0.000 0.975 105 R CB -0.232 30.071 30.300 0.006 0.000 0.866 105 R HN 0.128 8.321 8.270 0.006 0.080 0.446 106 N N -3.030 115.679 118.700 0.015 0.000 2.331 106 N HA -0.084 4.665 4.740 0.015 0.000 0.180 106 N C 0.196 175.720 175.510 0.022 0.000 1.019 106 N CA 1.654 54.714 53.050 0.016 0.000 0.881 106 N CB 0.968 39.462 38.487 0.013 0.000 0.972 106 N HN -0.417 7.860 8.380 0.012 0.110 0.435 107 G N -2.689 106.127 108.800 0.027 0.000 2.135 107 G HA2 -0.387 3.731 3.960 0.045 0.000 0.183 107 G HA3 -0.387 3.594 3.960 0.035 0.000 0.183 107 G C -1.120 173.802 174.900 0.037 0.000 1.004 107 G CA -0.348 44.774 45.100 0.037 0.000 0.677 107 G HN -0.640 7.518 8.290 0.026 0.147 0.512 108 N N 1.546 120.264 118.700 0.030 0.000 2.416 108 N HA -0.084 4.672 4.740 0.027 0.000 0.271 108 N C 0.746 176.278 175.510 0.037 0.000 1.245 108 N CA -0.591 52.475 53.050 0.028 0.000 0.940 108 N CB 0.295 38.793 38.487 0.018 0.000 1.175 108 N HN -0.492 7.903 8.380 0.026 0.000 0.483 109 L N 7.139 128.389 121.223 0.044 0.000 1.976 109 L HA -0.426 3.959 4.340 0.075 0.000 0.223 109 L C 1.352 178.255 176.870 0.055 0.000 1.081 109 L CA 4.076 58.952 54.840 0.060 0.000 0.784 109 L CB -0.061 42.033 42.059 0.058 0.000 0.896 109 L HN 0.247 8.501 8.230 0.039 0.000 0.438 110 K N -2.510 117.910 120.400 0.035 0.000 2.184 110 K HA -0.460 3.871 4.320 0.018 0.000 0.210 110 K C 2.068 178.673 176.600 0.008 0.000 1.048 110 K CA 2.900 59.196 56.287 0.016 0.000 0.931 110 K CB -0.800 31.701 32.500 0.002 0.000 0.718 110 K HN 0.266 8.534 8.250 0.031 0.000 0.465 111 A N -1.330 121.500 122.820 0.015 0.000 1.832 111 A HA -0.133 4.181 4.320 -0.010 0.000 0.214 111 A C 1.935 179.531 177.584 0.021 0.000 1.242 111 A CA 2.486 54.527 52.037 0.007 0.000 0.603 111 A CB -0.484 18.521 19.000 0.008 0.000 0.902 111 A HN -0.269 7.748 8.150 0.022 0.147 0.455 112 I N -0.480 120.120 120.570 0.051 0.000 2.121 112 I HA -0.607 3.609 4.170 0.076 0.000 0.243 112 I C 2.102 178.284 176.117 0.109 0.000 1.047 112 I CA 4.383 65.742 61.300 0.098 0.000 1.308 112 I CB -0.440 37.648 38.000 0.146 0.000 1.015 112 I HN -0.609 7.631 8.210 0.050 0.000 0.410 113 L N -2.549 118.740 121.223 0.110 0.000 2.013 113 L HA -0.465 3.953 4.340 0.131 0.000 0.212 113 L C 2.524 179.409 176.870 0.025 0.000 1.073 113 L CA 3.086 58.002 54.840 0.126 0.000 0.753 113 L CB -1.043 41.139 42.059 0.206 0.000 0.890 113 L HN 0.289 8.587 8.230 0.108 -0.003 0.432 114 G N -2.138 106.664 108.800 0.004 0.000 2.442 114 G HA2 -0.361 3.549 3.960 -0.084 0.000 0.219 114 G HA3 -0.361 3.560 3.960 -0.065 0.000 0.219 114 G C 1.127 176.026 174.900 -0.002 0.000 1.141 114 G CA 1.848 46.927 45.100 -0.035 0.000 0.763 114 G HN -0.267 7.944 8.290 0.009 0.084 0.554 115 L N 1.624 122.810 121.223 -0.062 0.000 1.988 115 L HA -0.227 4.048 4.340 -0.110 0.000 0.207 115 L C 1.557 178.267 176.870 -0.268 0.000 1.071 115 L CA 2.861 57.611 54.840 -0.151 0.000 0.744 115 L CB 0.165 42.104 42.059 -0.199 0.000 0.893 115 L HN -0.490 7.597 8.230 -0.042 0.118 0.433 116 F N -2.596 117.117 119.950 -0.394 0.000 2.546 116 F HA -0.326 3.931 4.527 -0.450 0.000 0.298 116 F C 2.207 177.495 175.800 -0.853 0.000 1.120 116 F CA 3.940 61.519 58.000 -0.701 0.000 1.456 116 F CB -0.237 38.149 39.000 -1.024 0.000 1.088 116 F HN -0.307 7.905 8.300 -0.146 0.000 0.572 117 F N -0.245 119.383 119.950 -0.538 0.000 2.293 117 F HA -0.100 4.429 4.527 0.004 0.000 0.297 117 F C -0.231 175.501 175.800 -0.114 0.000 1.089 117 F CA 1.901 59.796 58.000 -0.176 0.000 1.377 117 F CB 0.675 39.670 39.000 -0.008 0.000 1.051 117 F HN -0.300 7.728 8.300 -0.161 0.176 0.511 118 S N 0.008 115.745 115.700 0.062 0.000 2.427 118 S HA -0.142 4.301 4.470 -0.045 0.000 0.224 118 S C 1.743 176.284 174.600 -0.099 0.000 1.047 118 S CA 2.359 60.563 58.200 0.007 0.000 0.953 118 S CB 0.696 63.956 63.200 0.101 0.000 0.824 118 S HN -0.705 7.544 8.310 0.073 0.105 0.502 119 L N 2.209 123.338 121.223 -0.158 0.000 1.978 119 L HA -0.381 3.914 4.340 -0.074 0.000 0.218 119 L C 1.144 177.943 176.870 -0.119 0.000 1.075 119 L CA 2.835 57.586 54.840 -0.148 0.000 0.767 119 L CB -0.536 41.373 42.059 -0.250 0.000 0.890 119 L HN 0.116 8.236 8.230 -0.183 0.000 0.434 120 S N -2.638 112.801 115.700 -0.435 0.000 2.389 120 S HA -0.522 3.663 4.470 -0.475 0.000 0.231 120 S C 1.733 176.285 174.600 -0.079 0.000 1.052 120 S CA 3.414 61.306 58.200 -0.512 0.000 1.053 120 S CB -0.306 62.379 63.200 -0.859 0.000 0.886 120 S HN -0.638 7.341 8.310 -0.552 0.000 0.456 121 R N -0.477 119.947 120.500 -0.126 0.000 2.094 121 R HA -0.346 3.942 4.340 -0.086 0.000 0.239 121 R C 1.646 177.976 176.300 0.051 0.000 1.137 121 R CA 2.932 58.994 56.100 -0.062 0.000 0.943 121 R CB -0.519 29.722 30.300 -0.099 0.000 0.850 121 R HN -0.718 7.319 8.270 -0.215 0.104 0.433 122 Y N -0.449 119.836 120.300 -0.026 0.000 2.062 122 Y HA -0.454 4.090 4.550 -0.009 0.000 0.276 122 Y C 0.280 176.214 175.900 0.055 0.000 1.189 122 Y CA 3.196 61.300 58.100 0.007 0.000 1.130 122 Y CB -0.274 38.190 38.460 0.006 0.000 0.959 122 Y HN -0.425 7.960 8.280 0.175 0.000 0.499 123 K N -3.727 116.859 120.400 0.310 0.000 1.984 123 K HA -0.238 4.114 4.320 0.053 0.000 0.209 123 K C 0.719 177.381 176.600 0.104 0.000 1.046 123 K CA 1.104 57.533 56.287 0.238 0.000 0.934 123 K CB 0.256 33.085 32.500 0.548 0.000 0.717 123 K HN -0.547 8.007 8.250 0.504 -0.001 0.438 124 Q N -1.851 118.033 119.800 0.140 0.000 2.369 124 Q HA -0.215 4.190 4.340 0.110 0.000 0.295 124 Q C -0.482 175.521 176.000 0.004 0.000 1.075 124 Q CA 1.288 57.138 55.803 0.077 0.000 0.941 124 Q CB 0.080 28.846 28.738 0.046 0.000 1.260 124 Q HN -0.242 8.142 8.270 0.190 0.000 0.417 125 Q N -2.652 117.150 119.800 0.005 0.000 2.493 125 Q HA -0.350 3.984 4.340 -0.009 0.000 0.278 125 Q C -1.040 174.935 176.000 -0.041 0.000 1.216 125 Q CA 0.954 56.745 55.803 -0.019 0.000 0.875 125 Q CB -0.480 28.240 28.738 -0.030 0.000 1.262 125 Q HN 0.302 8.587 8.270 0.025 0.000 0.468 126 Q N -1.197 118.584 119.800 -0.031 0.000 2.509 126 Q HA 0.181 4.472 4.340 -0.081 0.000 0.236 126 Q C -1.136 174.852 176.000 -0.020 0.000 1.073 126 Q CA -0.710 55.062 55.803 -0.052 0.000 0.867 126 Q CB -0.195 28.504 28.738 -0.065 0.000 1.181 126 Q HN 0.016 8.285 8.270 -0.002 0.000 0.526 127 Q N 3.087 122.874 119.800 -0.022 0.000 2.320 127 Q HA 0.238 4.577 4.340 -0.002 0.000 0.268 127 Q C -1.024 174.969 176.000 -0.012 0.000 1.023 127 Q CA -0.411 55.386 55.803 -0.010 0.000 0.744 127 Q CB 1.248 29.982 28.738 -0.006 0.000 1.246 127 Q HN 0.308 8.558 8.270 -0.032 0.000 0.462 128 Q N 3.314 123.110 119.800 -0.007 0.000 2.342 128 Q HA 0.556 4.890 4.340 -0.010 0.000 0.267 128 Q C -1.653 174.346 176.000 -0.001 0.000 1.038 128 Q CA -1.976 53.823 55.803 -0.006 0.000 0.832 128 Q CB -0.374 28.360 28.738 -0.006 0.000 1.323 128 Q HN 0.353 8.622 8.270 -0.002 0.000 0.448 129 P HA 0.000 4.420 4.420 0.001 0.000 0.216 129 P CA 0.000 63.100 63.100 0.000 0.000 0.800 129 P CB 0.000 31.699 31.700 -0.001 0.000 0.726