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 2a0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASIEGKYKL EKSEKFDEFL DKLGVGFMVK TAAKTLKPTF EVAIENDQYI DATA SEQUENCE FRSLSTFKNT EAKFKLGEEF EEDRADGKRV KTVIQKEGDN KFVQTQFGDK DATA SEQUENCE EVKIIREFNG DEVVVTASCD GVTSVRTYKR I 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 M HA 0.000 4.447 4.480 -0.054 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 A N 1.537 124.367 122.820 0.016 0.000 3.029 2 A HA 0.017 4.356 4.320 0.033 0.000 0.251 2 A C 0.098 177.685 177.584 0.004 0.000 1.749 2 A CA -0.045 52.011 52.037 0.032 0.000 1.386 2 A CB -2.030 17.016 19.000 0.076 0.000 1.043 2 A HN 0.017 8.448 8.150 0.045 -0.254 0.638 3 S N -2.034 113.639 115.700 -0.045 0.000 3.473 3 S HA -0.451 3.962 4.470 -0.094 0.000 0.339 3 S C 0.255 174.643 174.600 -0.354 0.000 1.148 3 S CA 0.546 58.691 58.200 -0.092 0.000 0.969 3 S CB -0.649 62.569 63.200 0.030 0.000 0.936 3 S HN 0.087 8.311 8.310 -0.037 0.063 0.530 4 I N -6.163 114.145 120.570 -0.437 0.000 2.916 4 I HA -0.267 2.927 4.170 -1.626 0.000 0.267 4 I C -0.271 175.509 176.117 -0.562 0.000 1.263 4 I CA 1.256 62.126 61.300 -0.717 0.000 1.471 4 I CB -0.474 37.407 38.000 -0.199 0.000 1.089 4 I HN -0.107 7.922 8.210 -0.234 0.041 0.468 5 E N -0.172 119.817 120.200 -0.353 0.000 2.392 5 E HA 0.052 4.399 4.350 -0.225 -0.132 0.256 5 E C -0.179 176.351 176.600 -0.115 0.000 1.145 5 E CA -0.809 55.459 56.400 -0.221 0.000 0.929 5 E CB 1.150 30.745 29.700 -0.176 0.000 0.998 5 E HN -0.753 7.357 8.360 -0.302 0.069 0.442 6 G N -1.635 107.140 108.800 -0.042 0.000 2.369 6 G HA2 -0.145 3.820 3.960 0.009 0.000 0.295 6 G HA3 -0.145 3.880 3.960 0.109 0.000 0.295 6 G C -3.136 171.778 174.900 0.022 0.000 1.298 6 G CA -0.203 44.917 45.100 0.034 0.000 0.940 6 G HN 0.389 8.635 8.290 -0.074 0.000 0.536 7 K N 0.826 121.242 120.400 0.027 0.000 2.244 7 K HA 0.935 5.281 4.320 -0.206 -0.149 0.260 7 K C -1.743 174.885 176.600 0.047 0.000 0.951 7 K CA -1.777 54.471 56.287 -0.064 0.000 0.826 7 K CB 3.478 35.935 32.500 -0.071 0.000 1.108 7 K HN -0.329 7.957 8.250 0.060 0.000 0.433 8 Y N 2.608 122.884 120.300 -0.039 0.000 2.504 8 Y HA 0.951 5.683 4.550 0.018 -0.171 0.344 8 Y C -2.557 173.291 175.900 -0.086 0.000 1.023 8 Y CA -3.390 54.685 58.100 -0.040 0.000 1.020 8 Y CB 3.163 41.602 38.460 -0.035 0.000 1.282 8 Y HN 1.008 8.961 8.280 -0.545 0.000 0.454 9 K N -0.095 120.453 120.400 0.247 0.000 2.328 9 K HA 0.385 4.799 4.320 0.157 0.000 0.246 9 K C -1.196 175.664 176.600 0.433 0.000 0.955 9 K CA -2.297 54.126 56.287 0.226 0.000 0.817 9 K CB 3.167 35.745 32.500 0.130 0.000 1.208 9 K HN 0.482 8.897 8.250 0.276 0.000 0.432 10 L N 2.160 123.664 121.223 0.468 0.000 2.601 10 L HA -0.223 4.416 4.340 0.498 0.000 0.277 10 L C -1.010 175.976 176.870 0.193 0.000 1.219 10 L CA 1.785 56.860 54.840 0.392 0.000 0.915 10 L CB 0.315 42.537 42.059 0.272 0.000 1.160 10 L HN 0.214 8.665 8.230 0.368 0.000 0.494 11 E N 5.188 125.464 120.200 0.126 0.000 4.170 11 E HA 0.206 4.587 4.350 0.052 0.000 0.199 11 E C -1.323 175.286 176.600 0.015 0.000 1.080 11 E CA -0.387 56.053 56.400 0.067 0.000 1.446 11 E CB 0.330 30.084 29.700 0.090 0.000 1.170 11 E HN -0.000 8.427 8.360 0.111 0.000 0.429 12 K N -1.439 118.956 120.400 -0.008 0.000 3.105 12 K HA 0.089 4.406 4.320 -0.005 0.000 0.209 12 K C -1.451 175.148 176.600 -0.002 0.000 1.828 12 K CA 0.741 57.020 56.287 -0.013 0.000 1.382 12 K CB 1.322 33.802 32.500 -0.034 0.000 2.153 12 K HN 0.131 8.376 8.250 -0.009 0.000 0.588 13 S N -2.356 113.338 115.700 -0.011 0.000 3.667 13 S HA -0.318 4.134 4.470 -0.029 0.000 0.405 13 S C -1.789 172.967 174.600 0.260 0.000 0.913 13 S CA 1.241 59.423 58.200 -0.031 0.000 1.288 13 S CB -0.950 62.073 63.200 -0.295 0.000 0.905 13 S HN 0.152 8.449 8.310 -0.021 0.000 0.550 14 E N 0.885 121.269 120.200 0.308 0.000 2.246 14 E HA 0.172 4.692 4.350 0.283 0.000 0.266 14 E C -0.684 176.042 176.600 0.210 0.000 0.880 14 E CA -0.656 55.892 56.400 0.247 0.000 0.762 14 E CB 2.374 32.136 29.700 0.104 0.000 1.180 14 E HN -0.107 8.385 8.360 0.220 0.000 0.416 15 K N 1.838 122.302 120.400 0.107 0.000 3.274 15 K HA -0.430 3.821 4.320 -0.115 0.000 0.305 15 K C 0.577 177.196 176.600 0.032 0.000 1.225 15 K CA 1.914 58.200 56.287 -0.001 0.000 0.904 15 K CB -1.799 30.713 32.500 0.021 0.000 1.227 15 K HN 0.819 9.119 8.250 0.083 0.000 0.453 16 F N -2.695 117.333 119.950 0.130 0.000 2.091 16 F HA -0.480 4.243 4.527 0.327 0.000 0.299 16 F C 1.353 177.211 175.800 0.096 0.000 1.103 16 F CA 3.105 61.209 58.000 0.173 0.000 1.228 16 F CB -0.807 38.269 39.000 0.126 0.000 0.984 16 F HN 0.027 8.502 8.300 0.437 0.087 0.477 17 D N -0.660 119.151 120.400 -0.983 0.000 2.182 17 D HA -0.365 4.114 4.640 -0.268 0.000 0.201 17 D C 1.538 177.705 176.300 -0.222 0.000 0.986 17 D CA 3.049 56.734 54.000 -0.524 0.000 0.847 17 D CB -0.233 40.168 40.800 -0.665 0.000 0.942 17 D HN 0.002 7.013 8.370 -2.266 0.000 0.467 18 E N -1.232 118.867 120.200 -0.169 0.000 2.051 18 E HA -0.190 4.123 4.350 -0.060 0.000 0.189 18 E C 2.301 178.924 176.600 0.038 0.000 0.979 18 E CA 2.165 58.534 56.400 -0.051 0.000 0.803 18 E CB 0.031 29.710 29.700 -0.034 0.000 0.761 18 E HN -0.760 7.334 8.360 -0.227 0.130 0.451 19 F N 2.196 122.126 119.950 -0.034 0.000 2.171 19 F HA -0.242 4.287 4.527 0.004 0.000 0.300 19 F C 1.743 177.565 175.800 0.036 0.000 1.090 19 F CA 2.034 60.041 58.000 0.012 0.000 1.293 19 F CB 0.095 39.117 39.000 0.037 0.000 1.013 19 F HN 0.035 8.456 8.300 0.203 0.000 0.486 20 L N -2.053 118.920 121.223 -0.416 0.000 2.187 20 L HA -0.390 3.524 4.340 -0.711 0.000 0.213 20 L C 1.616 178.346 176.870 -0.233 0.000 1.100 20 L CA 2.275 56.866 54.840 -0.415 0.000 0.765 20 L CB -1.611 40.351 42.059 -0.163 0.000 0.904 20 L HN 0.528 8.664 8.230 -0.157 0.000 0.437 21 D N -2.090 118.228 120.400 -0.137 0.000 2.221 21 D HA -0.274 4.330 4.640 -0.061 0.000 0.204 21 D C 1.540 177.798 176.300 -0.071 0.000 0.982 21 D CA 2.854 56.809 54.000 -0.075 0.000 0.857 21 D CB 0.099 40.873 40.800 -0.042 0.000 0.934 21 D HN -0.561 7.701 8.370 -0.119 0.037 0.475 22 K N -3.051 117.298 120.400 -0.085 0.000 2.276 22 K HA -0.013 4.288 4.320 -0.032 0.000 0.198 22 K C 1.360 177.925 176.600 -0.059 0.000 1.052 22 K CA 0.184 56.451 56.287 -0.034 0.000 0.984 22 K CB 0.191 32.743 32.500 0.086 0.000 0.836 22 K HN -0.093 7.919 8.250 -0.129 0.160 0.490 23 L N -1.418 119.671 121.223 -0.223 0.000 2.201 23 L HA -0.291 4.031 4.340 -0.030 0.000 0.212 23 L C 0.701 177.539 176.870 -0.055 0.000 1.105 23 L CA 1.609 56.342 54.840 -0.180 0.000 0.775 23 L CB 0.475 42.248 42.059 -0.476 0.000 0.913 23 L HN -0.456 7.445 8.230 -0.418 0.078 0.440 24 G N -3.470 105.293 108.800 -0.061 0.000 2.195 24 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.224 24 G HA3 -0.355 3.619 3.960 0.024 0.000 0.224 24 G C -0.053 174.853 174.900 0.009 0.000 0.990 24 G CA 0.231 45.328 45.100 -0.005 0.000 0.639 24 G HN -0.421 7.784 8.290 -0.109 0.020 0.514 25 V N -1.653 118.254 119.914 -0.012 0.000 3.295 25 V HA 0.339 4.497 4.120 0.064 0.000 0.308 25 V C -0.796 175.266 176.094 -0.053 0.000 1.068 25 V CA -2.025 60.275 62.300 0.001 0.000 1.062 25 V CB 0.976 32.802 31.823 0.005 0.000 1.162 25 V HN -0.719 7.373 8.190 -0.056 0.065 0.456 26 G N -2.654 106.065 108.800 -0.136 0.000 3.264 26 G HA2 0.324 4.260 3.960 -0.039 0.000 0.168 26 G HA3 0.324 4.204 3.960 -0.132 0.000 0.168 26 G C 0.647 175.428 174.900 -0.199 0.000 1.145 26 G CA -0.892 44.126 45.100 -0.135 0.000 0.855 26 G HN -0.274 7.886 8.290 -0.215 0.000 0.629 27 F N -1.365 118.534 119.950 -0.085 0.000 2.184 27 F HA -0.452 4.064 4.527 -0.019 0.000 0.301 27 F C 0.983 176.703 175.800 -0.133 0.000 1.076 27 F CA 2.489 60.442 58.000 -0.079 0.000 1.295 27 F CB -0.630 38.323 39.000 -0.080 0.000 1.026 27 F HN -0.025 8.355 8.300 0.134 0.000 0.494 28 M N -1.726 117.222 119.600 -1.087 0.000 2.358 28 M HA -0.224 3.922 4.480 -0.557 0.000 0.264 28 M C 1.426 177.524 176.300 -0.336 0.000 1.064 28 M CA 2.726 57.514 55.300 -0.853 0.000 1.093 28 M CB -0.890 30.672 32.600 -1.731 0.000 1.401 28 M HN 0.025 7.166 8.290 -1.891 0.014 0.440 29 V N -2.574 117.219 119.914 -0.203 0.000 3.379 29 V HA -0.079 4.026 4.120 -0.025 0.000 0.249 29 V C 1.030 177.147 176.094 0.037 0.000 1.184 29 V CA 1.716 63.995 62.300 -0.036 0.000 1.106 29 V CB -0.178 31.655 31.823 0.017 0.000 0.826 29 V HN -0.044 7.958 8.190 -0.260 0.033 0.465 30 K N 1.292 121.757 120.400 0.108 0.000 2.103 30 K HA -0.324 4.313 4.320 0.530 0.000 0.207 30 K C 1.990 178.670 176.600 0.134 0.000 1.048 30 K CA 3.694 60.155 56.287 0.289 0.000 0.930 30 K CB -0.231 32.456 32.500 0.311 0.000 0.716 30 K HN -0.534 7.665 8.250 0.035 0.072 0.444 31 T N -3.748 110.851 114.554 0.076 0.000 2.942 31 T HA -0.125 4.251 4.350 0.043 0.000 0.265 31 T C 1.931 176.618 174.700 -0.022 0.000 1.062 31 T CA 2.722 64.846 62.100 0.039 0.000 1.139 31 T CB -0.072 68.843 68.868 0.079 0.000 0.883 31 T HN 0.073 8.358 8.240 0.075 0.000 0.468 32 A N 1.727 124.528 122.820 -0.032 0.000 1.972 32 A HA -0.196 4.112 4.320 -0.020 0.000 0.219 32 A C 1.785 179.313 177.584 -0.093 0.000 1.169 32 A CA 2.541 54.556 52.037 -0.036 0.000 0.635 32 A CB -1.080 17.916 19.000 -0.007 0.000 0.810 32 A HN -0.413 7.652 8.150 -0.027 0.069 0.446 33 A N -2.350 120.340 122.820 -0.216 0.000 2.015 33 A HA -0.215 3.918 4.320 -0.311 0.000 0.219 33 A C 1.485 178.836 177.584 -0.387 0.000 1.163 33 A CA 2.347 54.108 52.037 -0.459 0.000 0.646 33 A CB -0.576 17.706 19.000 -1.197 0.000 0.806 33 A HN 0.142 8.168 8.150 -0.188 0.011 0.448 34 K N -2.927 117.329 120.400 -0.239 0.000 2.574 34 K HA -0.180 4.064 4.320 -0.127 0.000 0.193 34 K C 0.149 176.706 176.600 -0.072 0.000 1.035 34 K CA 2.058 58.272 56.287 -0.121 0.000 0.982 34 K CB -0.012 32.456 32.500 -0.053 0.000 0.795 34 K HN -0.428 7.572 8.250 -0.192 0.135 0.491 35 T N -2.664 111.848 114.554 -0.069 0.000 2.584 35 T HA 0.148 4.486 4.350 -0.020 0.000 0.273 35 T C -1.872 172.821 174.700 -0.013 0.000 0.978 35 T CA -1.359 60.724 62.100 -0.028 0.000 1.159 35 T CB 1.493 70.354 68.868 -0.012 0.000 1.556 35 T HN -0.553 7.426 8.240 -0.100 0.201 0.472 36 L N -5.628 115.605 121.223 0.017 0.000 3.267 36 L HA 0.588 5.052 4.340 0.070 -0.081 0.289 36 L C 0.211 177.112 176.870 0.052 0.000 1.260 36 L CA -0.535 54.335 54.840 0.051 0.000 1.034 36 L CB 0.426 42.523 42.059 0.063 0.000 1.413 36 L HN 0.072 8.310 8.230 0.014 0.000 0.594 37 K N -0.081 120.338 120.400 0.033 0.000 2.074 37 K HA -0.187 4.146 4.320 0.021 0.000 0.209 37 K C -1.569 175.058 176.600 0.045 0.000 1.048 37 K CA 3.001 59.306 56.287 0.030 0.000 0.926 37 K CB -1.735 30.778 32.500 0.022 0.000 0.713 37 K HN -0.155 8.107 8.250 0.020 0.000 0.444 38 P HA 0.141 4.805 4.420 0.085 -0.193 0.287 38 P C -1.525 175.873 177.300 0.164 0.000 1.294 38 P CA -0.478 62.699 63.100 0.129 0.000 0.776 38 P CB 0.373 32.185 31.700 0.188 0.000 0.889 39 T N 2.190 116.788 114.554 0.075 0.000 2.841 39 T HA 0.428 4.874 4.350 0.009 -0.091 0.296 39 T C -2.397 172.208 174.700 -0.159 0.000 1.166 39 T CA -1.726 60.353 62.100 -0.035 0.000 1.007 39 T CB 2.273 71.092 68.868 -0.082 0.000 1.253 39 T HN -0.104 8.023 8.240 0.012 0.121 0.511 40 F N -0.070 119.439 119.950 -0.735 0.000 2.613 40 F HA 0.531 4.848 4.527 -0.572 -0.133 0.310 40 F C -2.435 172.771 175.800 -0.989 0.000 1.085 40 F CA -0.985 56.475 58.000 -0.899 0.000 0.945 40 F CB 5.391 43.738 39.000 -1.088 0.000 1.298 40 F HN 0.715 8.641 8.300 -0.623 0.000 0.455 41 E N 1.713 121.612 120.200 -0.503 0.000 2.210 41 E HA 0.769 5.068 4.350 -0.381 -0.178 0.266 41 E C -1.624 174.836 176.600 -0.234 0.000 0.883 41 E CA -2.318 53.870 56.400 -0.353 0.000 0.761 41 E CB 4.232 33.788 29.700 -0.240 0.000 1.156 41 E HN 0.600 8.570 8.360 -0.469 0.109 0.412 42 V N 2.016 121.842 119.914 -0.147 0.000 2.347 42 V HA 0.624 4.856 4.120 -0.022 -0.125 0.280 42 V C -2.206 173.808 176.094 -0.133 0.000 1.021 42 V CA -2.828 59.421 62.300 -0.085 0.000 0.847 42 V CB 0.181 31.962 31.823 -0.069 0.000 0.990 42 V HN 0.774 8.885 8.190 -0.132 0.000 0.444 43 A N 8.104 130.844 122.820 -0.133 0.000 2.483 43 A HA 0.495 4.718 4.320 -0.163 0.000 0.308 43 A C -2.427 175.017 177.584 -0.232 0.000 1.291 43 A CA -1.305 50.639 52.037 -0.155 0.000 0.774 43 A CB 1.799 20.737 19.000 -0.103 0.000 1.134 43 A HN 0.567 8.671 8.150 -0.076 0.000 0.471 44 I N 5.322 125.685 120.570 -0.345 0.000 2.256 44 I HA -0.039 3.697 4.170 -0.723 0.000 0.294 44 I C -0.252 175.712 176.117 -0.254 0.000 1.127 44 I CA -0.373 60.613 61.300 -0.524 0.000 1.247 44 I CB -0.702 36.871 38.000 -0.711 0.000 1.460 44 I HN 0.462 8.494 8.210 -0.297 0.000 0.511 45 E N 5.787 125.896 120.200 -0.152 0.000 2.349 45 E HA 0.124 4.434 4.350 -0.067 0.000 0.262 45 E C 0.371 176.962 176.600 -0.016 0.000 1.088 45 E CA -1.277 55.085 56.400 -0.064 0.000 0.899 45 E CB 1.170 30.850 29.700 -0.034 0.000 1.044 45 E HN -0.260 8.012 8.360 -0.147 0.000 0.420 46 N N 2.360 121.058 118.700 -0.002 0.000 2.715 46 N HA -0.154 4.606 4.740 0.034 0.000 0.254 46 N C -1.221 174.311 175.510 0.036 0.000 1.306 46 N CA 0.921 53.983 53.050 0.021 0.000 0.956 46 N CB -0.878 37.615 38.487 0.010 0.000 1.296 46 N HN 0.353 8.725 8.380 -0.013 0.000 0.512 47 D N -1.219 119.213 120.400 0.054 0.000 2.001 47 D HA 0.058 4.732 4.640 0.057 0.000 0.337 47 D C -0.817 175.541 176.300 0.097 0.000 1.148 47 D CA 1.085 55.122 54.000 0.062 0.000 1.057 47 D CB 2.113 42.938 40.800 0.042 0.000 1.884 47 D HN 0.069 8.353 8.370 0.062 0.123 0.529 48 Q N -2.745 117.129 119.800 0.122 0.000 2.565 48 Q HA 0.150 4.618 4.340 0.212 0.000 0.294 48 Q C -2.031 174.129 176.000 0.267 0.000 1.005 48 Q CA -0.893 55.022 55.803 0.186 0.000 0.771 48 Q CB 3.739 32.553 28.738 0.127 0.000 1.486 48 Q HN -0.602 7.722 8.270 0.090 0.000 0.422 49 Y N -0.614 119.710 120.300 0.040 0.000 2.313 49 Y HA 0.137 4.703 4.550 0.028 0.000 0.332 49 Y C -0.576 175.365 175.900 0.068 0.000 1.071 49 Y CA -1.014 57.114 58.100 0.045 0.000 1.169 49 Y CB 1.474 39.956 38.460 0.036 0.000 1.192 49 Y HN 0.503 9.012 8.280 0.381 0.000 0.487 50 I N 3.247 123.898 120.570 0.135 0.000 2.359 50 I HA 0.206 4.583 4.170 0.098 -0.148 0.284 50 I C -1.543 174.691 176.117 0.194 0.000 1.018 50 I CA -0.787 60.575 61.300 0.102 0.000 1.173 50 I CB 0.834 38.835 38.000 0.002 0.000 1.326 50 I HN 0.750 8.971 8.210 0.017 0.000 0.462 51 F N 9.313 129.299 119.950 0.060 0.000 2.425 51 F HA 0.377 4.992 4.527 0.146 0.000 0.354 51 F C -1.363 174.455 175.800 0.031 0.000 1.162 51 F CA -1.746 56.335 58.000 0.135 0.000 1.250 51 F CB 0.795 39.957 39.000 0.270 0.000 1.579 51 F HN 0.895 9.385 8.300 0.317 0.000 0.589 52 R N 7.501 127.919 120.500 -0.137 0.000 2.296 52 R HA 0.086 4.284 4.340 -0.237 0.000 0.323 52 R C -1.046 174.811 176.300 -0.739 0.000 1.067 52 R CA -1.230 54.682 56.100 -0.313 0.000 0.946 52 R CB -0.318 29.823 30.300 -0.265 0.000 0.991 52 R HN 0.624 8.823 8.270 -0.119 0.000 0.448 53 S N 4.955 120.147 115.700 -0.846 0.000 2.442 53 S HA 0.231 2.867 4.470 -3.057 0.000 0.297 53 S C -1.386 172.755 174.600 -0.764 0.000 1.131 53 S CA -0.961 56.370 58.200 -1.448 0.000 1.092 53 S CB 0.998 63.656 63.200 -0.904 0.000 0.998 53 S HN 0.591 8.608 8.310 -0.488 0.000 0.478 54 L N 6.106 126.918 121.223 -0.684 0.000 3.069 54 L HA 0.392 4.578 4.340 -0.257 0.000 0.271 54 L C -0.548 176.231 176.870 -0.151 0.000 1.201 54 L CA -0.655 53.998 54.840 -0.312 0.000 1.015 54 L CB -0.161 41.750 42.059 -0.247 0.000 1.371 54 L HN 0.750 8.412 8.230 -0.947 0.000 0.574 55 S N 0.608 116.238 115.700 -0.116 0.000 2.430 55 S HA 0.100 4.629 4.470 0.098 0.000 0.246 55 S C -0.652 173.993 174.600 0.076 0.000 1.155 55 S CA -0.546 57.706 58.200 0.087 0.000 1.054 55 S CB 0.772 64.163 63.200 0.319 0.000 1.154 55 S HN -0.774 7.270 8.310 -0.325 0.072 0.482 56 T N -0.398 114.240 114.554 0.140 0.000 4.093 56 T HA -0.350 4.077 4.350 0.129 0.000 0.334 56 T C 0.229 175.010 174.700 0.135 0.000 0.773 56 T CA 1.337 63.511 62.100 0.124 0.000 1.900 56 T CB -1.130 67.810 68.868 0.120 0.000 1.911 56 T HN 0.332 8.687 8.240 0.193 0.000 0.844 57 F N -2.252 117.673 119.950 -0.042 0.000 3.106 57 F HA -0.508 3.974 4.527 -0.076 0.000 0.281 57 F C -2.522 173.242 175.800 -0.060 0.000 0.869 57 F CA 0.797 58.754 58.000 -0.073 0.000 1.014 57 F CB -1.277 37.651 39.000 -0.119 0.000 1.131 57 F HN 0.333 8.704 8.300 0.191 0.044 0.546 58 K N -1.222 119.141 120.400 -0.063 0.000 2.670 58 K HA 0.178 4.393 4.320 -0.176 0.000 0.274 58 K C -2.181 174.350 176.600 -0.114 0.000 1.068 58 K CA -0.783 55.416 56.287 -0.147 0.000 0.967 58 K CB 2.291 34.679 32.500 -0.188 0.000 1.297 58 K HN -0.236 7.961 8.250 0.009 0.058 0.477 59 N N 5.987 124.619 118.700 -0.112 0.000 2.497 59 N HA 0.309 5.129 4.740 -0.189 -0.193 0.268 59 N C -0.605 174.820 175.510 -0.142 0.000 1.171 59 N CA 0.168 53.132 53.050 -0.144 0.000 0.948 59 N CB 0.839 39.252 38.487 -0.124 0.000 1.069 59 N HN 0.271 8.594 8.380 -0.095 0.000 0.460 60 T N 0.536 114.988 114.554 -0.170 0.000 2.831 60 T HA 0.150 4.427 4.350 -0.121 0.000 0.333 60 T C -2.602 172.001 174.700 -0.160 0.000 1.684 60 T CA -0.322 61.696 62.100 -0.138 0.000 1.049 60 T CB 1.667 70.474 68.868 -0.101 0.000 1.518 60 T HN 0.862 8.965 8.240 -0.228 0.000 0.491 61 E N 3.636 123.760 120.200 -0.127 0.000 2.191 61 E HA 0.319 4.588 4.350 -0.135 0.000 0.274 61 E C -1.683 174.858 176.600 -0.098 0.000 0.948 61 E CA -1.715 54.615 56.400 -0.118 0.000 0.802 61 E CB 1.498 31.131 29.700 -0.112 0.000 1.137 61 E HN 0.168 8.463 8.360 -0.108 0.000 0.397 62 A N 1.895 124.673 122.820 -0.070 0.000 2.386 62 A HA 0.299 4.445 4.320 -0.290 0.000 0.311 62 A C -2.218 175.215 177.584 -0.252 0.000 1.068 62 A CA -1.010 50.922 52.037 -0.175 0.000 0.743 62 A CB 2.567 21.605 19.000 0.063 0.000 1.258 62 A HN 0.120 8.259 8.150 -0.018 0.000 0.429 63 K N 1.527 121.561 120.400 -0.609 0.000 2.507 63 K HA 0.945 5.385 4.320 -0.107 -0.184 0.252 63 K C -1.755 174.558 176.600 -0.478 0.000 0.943 63 K CA -1.010 55.066 56.287 -0.352 0.000 0.808 63 K CB 2.083 34.468 32.500 -0.192 0.000 1.142 63 K HN 0.016 7.713 8.250 -0.922 0.000 0.426 64 F N 2.646 122.664 119.950 0.114 0.000 2.711 64 F HA 0.249 4.845 4.527 0.116 0.000 0.313 64 F C -1.690 174.143 175.800 0.054 0.000 1.141 64 F CA -1.672 56.383 58.000 0.092 0.000 0.941 64 F CB 4.306 43.347 39.000 0.068 0.000 1.349 64 F HN 0.763 9.167 8.300 0.174 0.000 0.464 65 K N -0.641 119.895 120.400 0.227 0.000 2.155 65 K HA 0.135 4.495 4.320 0.067 0.000 0.237 65 K C -0.104 176.420 176.600 -0.126 0.000 1.040 65 K CA -0.968 55.347 56.287 0.047 0.000 0.912 65 K CB 0.681 33.198 32.500 0.029 0.000 1.137 65 K HN 0.326 8.745 8.250 0.282 0.000 0.498 66 L N 1.459 122.543 121.223 -0.232 0.000 2.265 66 L HA 0.027 4.184 4.340 -0.495 -0.113 0.288 66 L C 1.180 177.906 176.870 -0.239 0.000 1.058 66 L CA -0.059 54.561 54.840 -0.367 0.000 0.809 66 L CB 0.598 42.402 42.059 -0.426 0.000 1.179 66 L HN 0.140 8.278 8.230 -0.153 0.000 0.429 67 G N 4.769 113.423 108.800 -0.243 0.000 2.155 67 G HA2 -0.442 3.404 3.960 -0.190 0.000 0.257 67 G HA3 -0.442 3.418 3.960 -0.165 0.000 0.257 67 G C -0.566 174.192 174.900 -0.237 0.000 0.983 67 G CA 0.007 44.986 45.100 -0.201 0.000 0.676 67 G HN 0.727 8.849 8.290 -0.280 0.000 0.528 68 E N -0.968 119.056 120.200 -0.293 0.000 2.438 68 E HA -0.229 3.857 4.350 -0.440 0.000 0.261 68 E C -1.795 174.473 176.600 -0.553 0.000 1.103 68 E CA -0.233 55.895 56.400 -0.454 0.000 0.959 68 E CB 0.787 30.214 29.700 -0.454 0.000 0.958 68 E HN 0.044 8.182 8.360 -0.267 0.061 0.447 69 E N 1.521 121.239 120.200 -0.803 0.000 2.361 69 E HA 0.382 4.664 4.350 -0.463 -0.210 0.270 69 E C -1.669 174.499 176.600 -0.720 0.000 0.911 69 E CA -0.861 55.184 56.400 -0.592 0.000 0.818 69 E CB 1.836 31.340 29.700 -0.327 0.000 1.332 69 E HN 0.071 7.751 8.360 -1.133 0.000 0.402 70 F N 3.429 123.253 119.950 -0.209 0.000 2.664 70 F HA 0.339 4.793 4.527 -0.121 0.000 0.329 70 F C -2.130 173.592 175.800 -0.130 0.000 1.090 70 F CA -2.069 55.828 58.000 -0.171 0.000 0.978 70 F CB 4.053 42.927 39.000 -0.211 0.000 1.378 70 F HN 0.152 8.235 8.300 -0.362 0.000 0.495 71 E N 1.013 121.298 120.200 0.143 0.000 2.373 71 E HA 0.253 4.845 4.350 0.065 -0.202 0.251 71 E C -1.743 174.893 176.600 0.059 0.000 0.923 71 E CA -0.922 55.515 56.400 0.061 0.000 0.798 71 E CB 1.033 30.728 29.700 -0.008 0.000 1.303 71 E HN 0.174 8.645 8.360 0.185 0.000 0.412 72 E N 5.550 125.800 120.200 0.084 0.000 2.416 72 E HA 0.285 4.663 4.350 0.046 0.000 0.273 72 E C -1.516 175.140 176.600 0.093 0.000 0.935 72 E CA -2.532 53.915 56.400 0.079 0.000 0.784 72 E CB 3.101 32.859 29.700 0.097 0.000 1.301 72 E HN -0.177 8.246 8.360 0.104 0.000 0.454 73 D N 0.067 120.508 120.400 0.069 0.000 2.450 73 D HA -0.224 4.612 4.640 0.065 -0.157 0.247 73 D C -0.229 176.117 176.300 0.077 0.000 1.162 73 D CA 0.916 54.953 54.000 0.062 0.000 0.879 73 D CB -0.011 40.809 40.800 0.035 0.000 1.163 73 D HN 0.257 8.658 8.370 0.051 0.000 0.472 74 R N 1.983 122.530 120.500 0.079 0.000 2.762 74 R HA 0.321 4.697 4.340 0.059 0.000 0.271 74 R C -1.517 174.815 176.300 0.053 0.000 1.038 74 R CA -1.266 54.884 56.100 0.083 0.000 0.906 74 R CB 2.634 33.024 30.300 0.151 0.000 1.259 74 R HN 0.099 8.309 8.270 0.076 0.106 0.457 75 A N -0.369 122.474 122.820 0.039 0.000 5.938 75 A HA -0.417 3.893 4.320 -0.017 0.000 0.284 75 A C 0.673 178.220 177.584 -0.061 0.000 1.994 75 A CA 1.643 53.682 52.037 0.004 0.000 0.717 75 A CB -0.909 18.125 19.000 0.057 0.000 1.191 75 A HN 0.381 8.559 8.150 0.047 0.000 0.377 76 D N 0.682 121.023 120.400 -0.099 0.000 2.203 76 D HA -0.348 4.072 4.640 -0.366 0.000 0.199 76 D C 0.444 176.661 176.300 -0.138 0.000 0.997 76 D CA 2.092 55.961 54.000 -0.218 0.000 0.863 76 D CB 0.576 41.259 40.800 -0.195 0.000 0.928 76 D HN -0.110 8.231 8.370 -0.048 0.000 0.458 77 G N -3.498 105.271 108.800 -0.052 0.000 3.181 77 G HA2 -0.124 3.822 3.960 -0.023 0.000 0.230 77 G HA3 -0.124 3.816 3.960 -0.032 0.000 0.230 77 G C -1.777 173.131 174.900 0.015 0.000 2.154 77 G CA -0.274 44.812 45.100 -0.023 0.000 1.020 77 G HN -0.706 7.531 8.290 -0.024 0.038 0.494 78 K N -0.141 120.280 120.400 0.036 0.000 2.426 78 K HA 0.407 4.764 4.320 0.061 0.000 0.254 78 K C -1.464 175.184 176.600 0.081 0.000 0.936 78 K CA -1.983 54.343 56.287 0.064 0.000 0.801 78 K CB 1.976 34.520 32.500 0.073 0.000 1.139 78 K HN -0.056 8.214 8.250 0.034 0.000 0.424 79 R N 7.167 127.717 120.500 0.084 0.000 2.204 79 R HA 0.179 4.705 4.340 0.089 -0.133 0.341 79 R C -1.145 175.226 176.300 0.119 0.000 1.035 79 R CA -0.475 55.676 56.100 0.085 0.000 0.887 79 R CB 0.251 30.583 30.300 0.053 0.000 1.114 79 R HN 0.494 8.811 8.270 0.079 0.000 0.473 80 V N -0.334 119.665 119.914 0.141 0.000 3.114 80 V HA 0.443 4.704 4.120 0.235 0.000 0.308 80 V C -1.505 174.681 176.094 0.154 0.000 1.168 80 V CA -3.234 59.191 62.300 0.207 0.000 1.015 80 V CB 3.796 35.777 31.823 0.263 0.000 1.050 80 V HN -0.358 7.909 8.190 0.130 0.000 0.433 81 K N 2.309 122.811 120.400 0.169 0.000 2.440 81 K HA -0.102 4.441 4.320 0.047 -0.195 0.270 81 K C -0.350 176.302 176.600 0.087 0.000 0.980 81 K CA 1.287 57.633 56.287 0.097 0.000 0.953 81 K CB 0.457 33.017 32.500 0.101 0.000 0.925 81 K HN 0.427 8.836 8.250 0.267 0.000 0.497 82 T N 3.773 118.328 114.554 0.001 0.000 3.172 82 T HA 0.378 4.882 4.350 0.023 -0.140 0.320 82 T C -2.724 171.871 174.700 -0.176 0.000 1.085 82 T CA -0.658 61.416 62.100 -0.043 0.000 1.052 82 T CB 2.431 71.285 68.868 -0.024 0.000 1.107 82 T HN 0.412 8.628 8.240 -0.040 0.000 0.458 83 V N 8.815 128.640 119.914 -0.149 0.000 2.655 83 V HA 0.591 4.681 4.120 -0.295 -0.148 0.301 83 V C -3.486 172.500 176.094 -0.181 0.000 1.082 83 V CA -2.374 59.803 62.300 -0.205 0.000 0.899 83 V CB 2.721 34.445 31.823 -0.165 0.000 1.014 83 V HN 0.152 8.299 8.190 -0.073 0.000 0.429 84 I N 8.163 128.583 120.570 -0.251 0.000 2.418 84 I HA 0.397 4.564 4.170 -0.208 -0.122 0.287 84 I C -1.846 174.125 176.117 -0.242 0.000 1.008 84 I CA -2.336 58.794 61.300 -0.284 0.000 1.104 84 I CB 0.824 38.502 38.000 -0.537 0.000 1.264 84 I HN 0.417 8.456 8.210 -0.286 0.000 0.438 85 Q N 6.230 125.945 119.800 -0.142 0.000 2.275 85 Q HA 0.439 4.655 4.340 -0.206 0.000 0.266 85 Q C -1.997 174.005 176.000 0.005 0.000 1.002 85 Q CA -2.113 53.619 55.803 -0.118 0.000 0.761 85 Q CB 3.063 31.741 28.738 -0.100 0.000 1.255 85 Q HN 0.852 9.074 8.270 -0.080 0.000 0.446 86 K N 8.100 128.515 120.400 0.026 0.000 2.402 86 K HA -0.093 4.591 4.320 0.422 -0.111 0.285 86 K C -0.533 176.139 176.600 0.121 0.000 1.054 86 K CA 0.207 56.633 56.287 0.233 0.000 1.001 86 K CB 0.047 32.752 32.500 0.342 0.000 0.946 86 K HN 0.488 8.658 8.250 -0.133 0.000 0.473 87 E N 7.831 128.090 120.200 0.098 0.000 2.129 87 E HA -0.060 4.304 4.350 0.023 0.000 0.283 87 E C -0.217 176.401 176.600 0.031 0.000 1.080 87 E CA -0.155 56.264 56.400 0.032 0.000 0.867 87 E CB 0.400 30.097 29.700 -0.004 0.000 1.056 87 E HN 0.189 8.513 8.360 0.128 0.113 0.404 88 G N 7.093 115.915 108.800 0.036 0.000 4.766 88 G HA2 -0.445 3.534 3.960 0.032 0.000 0.314 88 G HA3 -0.445 3.529 3.960 0.024 0.000 0.314 88 G C -0.798 174.146 174.900 0.073 0.000 1.427 88 G CA 1.459 46.583 45.100 0.039 0.000 1.024 88 G HN 0.387 8.696 8.290 0.031 0.000 0.754 89 D N 2.018 122.471 120.400 0.088 0.000 3.181 89 D HA 0.107 4.868 4.640 0.202 0.000 0.285 89 D C -1.896 174.499 176.300 0.158 0.000 1.636 89 D CA 0.498 54.584 54.000 0.142 0.000 0.848 89 D CB 0.671 41.535 40.800 0.107 0.000 1.521 89 D HN -0.212 8.190 8.370 0.053 0.000 0.485 90 N N -1.887 116.850 118.700 0.062 0.000 2.070 90 N HA 0.097 4.886 4.740 0.081 0.000 0.284 90 N C -1.631 173.557 175.510 -0.536 0.000 1.046 90 N CA 1.412 54.424 53.050 -0.063 0.000 0.730 90 N CB 3.270 41.760 38.487 0.006 0.000 1.826 90 N HN -0.624 7.769 8.380 0.023 0.000 0.704 91 K N 0.937 121.075 120.400 -0.437 0.000 2.144 91 K HA 0.484 4.525 4.320 -0.722 -0.155 0.270 91 K C -1.422 174.856 176.600 -0.536 0.000 1.005 91 K CA -0.182 55.779 56.287 -0.542 0.000 0.932 91 K CB 1.712 34.081 32.500 -0.217 0.000 1.021 91 K HN -0.897 7.230 8.250 -0.204 0.000 0.462 92 F N 2.142 122.144 119.950 0.088 0.000 2.529 92 F HA 0.362 5.054 4.527 0.080 -0.117 0.320 92 F C -1.555 174.284 175.800 0.064 0.000 1.118 92 F CA -2.843 55.216 58.000 0.098 0.000 0.915 92 F CB 2.745 41.851 39.000 0.176 0.000 1.161 92 F HN 0.834 8.733 8.300 -0.495 0.104 0.445 93 V N -1.391 118.629 119.914 0.176 0.000 2.656 93 V HA 1.022 5.380 4.120 0.099 -0.179 0.307 93 V C -1.898 174.237 176.094 0.068 0.000 1.051 93 V CA -2.944 59.412 62.300 0.092 0.000 0.893 93 V CB 3.290 35.133 31.823 0.034 0.000 0.999 93 V HN 0.907 9.201 8.190 0.174 0.000 0.426 94 Q N 3.549 123.391 119.800 0.069 0.000 2.345 94 Q HA 0.918 5.443 4.340 -0.007 -0.190 0.275 94 Q C -1.217 174.818 176.000 0.059 0.000 1.063 94 Q CA -1.608 54.224 55.803 0.048 0.000 0.819 94 Q CB 4.167 32.962 28.738 0.094 0.000 1.356 94 Q HN 1.127 9.445 8.270 0.080 0.000 0.418 95 T N 5.284 119.861 114.554 0.038 0.000 2.861 95 T HA 0.928 5.525 4.350 0.074 -0.203 0.287 95 T C -1.576 173.172 174.700 0.079 0.000 1.003 95 T CA -1.009 61.125 62.100 0.056 0.000 0.977 95 T CB 2.641 71.528 68.868 0.031 0.000 0.996 95 T HN 0.474 8.715 8.240 0.002 0.000 0.448 96 Q N 2.991 122.862 119.800 0.118 0.000 2.421 96 Q HA 0.482 4.935 4.340 0.141 -0.029 0.280 96 Q C -0.949 175.158 176.000 0.179 0.000 1.085 96 Q CA -2.077 53.818 55.803 0.153 0.000 0.807 96 Q CB 3.523 32.368 28.738 0.178 0.000 1.405 96 Q HN 0.359 8.697 8.270 0.114 0.000 0.419 97 F N 3.315 123.297 119.950 0.054 0.000 2.333 97 F HA -0.216 4.335 4.527 0.041 0.000 0.300 97 F C 1.308 177.142 175.800 0.058 0.000 1.083 97 F CA 2.565 60.593 58.000 0.047 0.000 1.395 97 F CB 0.706 39.729 39.000 0.038 0.000 1.056 97 F HN 0.050 8.631 8.300 0.320 -0.088 0.529 98 G N -1.069 107.781 108.800 0.083 0.000 2.713 98 G HA2 -0.677 3.331 3.960 0.080 0.000 0.368 98 G HA3 -0.677 3.396 3.960 0.022 -0.101 0.368 98 G C 0.432 175.272 174.900 -0.100 0.000 1.095 98 G CA 2.196 47.307 45.100 0.018 0.000 0.935 98 G HN 0.125 8.487 8.290 0.187 0.040 0.696 99 D N 0.806 121.097 120.400 -0.183 0.000 2.423 99 D HA 0.127 4.649 4.640 -0.197 0.000 0.212 99 D C 0.365 176.400 176.300 -0.441 0.000 1.060 99 D CA 0.911 54.768 54.000 -0.237 0.000 0.872 99 D CB 0.961 41.691 40.800 -0.116 0.000 1.012 99 D HN 0.158 8.449 8.370 -0.132 0.000 0.503 100 K N -3.664 116.426 120.400 -0.516 0.000 3.055 100 K HA 0.168 3.900 4.320 -0.979 0.000 0.190 100 K C -0.496 175.850 176.600 -0.424 0.000 1.786 100 K CA 0.502 56.437 56.287 -0.587 0.000 1.423 100 K CB 1.769 34.120 32.500 -0.249 0.000 2.075 100 K HN -0.345 7.655 8.250 -0.415 0.000 0.629 101 E N -0.370 119.718 120.200 -0.187 0.000 2.488 101 E HA 0.105 4.668 4.350 0.017 -0.202 0.275 101 E C -2.464 174.141 176.600 0.008 0.000 1.124 101 E CA 0.494 56.877 56.400 -0.028 0.000 0.584 101 E CB 1.254 30.967 29.700 0.023 0.000 1.175 101 E HN -0.205 8.056 8.360 -0.165 0.000 0.410 102 V N 3.258 123.198 119.914 0.044 0.000 2.686 102 V HA 0.095 4.369 4.120 0.067 -0.114 0.295 102 V C -2.158 173.982 176.094 0.078 0.000 1.057 102 V CA -1.495 60.857 62.300 0.087 0.000 1.012 102 V CB 2.526 34.458 31.823 0.181 0.000 1.006 102 V HN 0.363 8.583 8.190 0.050 0.000 0.477 103 K N 7.787 128.217 120.400 0.049 0.000 2.502 103 K HA 0.541 5.057 4.320 0.045 -0.169 0.254 103 K C -1.632 174.967 176.600 -0.002 0.000 0.947 103 K CA -1.297 55.007 56.287 0.028 0.000 0.834 103 K CB 2.137 34.642 32.500 0.008 0.000 1.112 103 K HN 0.780 8.935 8.250 0.034 0.115 0.427 104 I N 7.026 127.608 120.570 0.020 0.000 2.460 104 I HA 0.511 4.812 4.170 -0.093 -0.187 0.298 104 I C -1.501 174.631 176.117 0.025 0.000 0.989 104 I CA -1.984 59.309 61.300 -0.013 0.000 1.173 104 I CB 3.485 41.503 38.000 0.030 0.000 1.338 104 I HN 0.970 9.215 8.210 0.058 0.000 0.456 105 I N 5.079 125.645 120.570 -0.006 0.000 2.569 105 I HA 0.784 5.180 4.170 0.052 -0.194 0.296 105 I C -1.343 174.783 176.117 0.017 0.000 1.028 105 I CA -1.670 59.636 61.300 0.010 0.000 1.082 105 I CB 3.434 41.415 38.000 -0.032 0.000 1.264 105 I HN 0.742 8.802 8.210 -0.059 0.115 0.429 106 R N 3.609 124.141 120.500 0.055 0.000 2.514 106 R HA 0.631 5.208 4.340 0.026 -0.222 0.296 106 R C -2.218 173.998 176.300 -0.139 0.000 1.012 106 R CA -0.956 55.188 56.100 0.073 0.000 0.897 106 R CB 3.779 34.276 30.300 0.328 0.000 1.184 106 R HN 0.977 9.288 8.270 0.068 0.000 0.440 107 E N 5.108 125.215 120.200 -0.154 0.000 2.216 107 E HA 0.411 4.631 4.350 -0.502 -0.171 0.260 107 E C -1.673 174.862 176.600 -0.108 0.000 0.880 107 E CA -1.950 54.300 56.400 -0.250 0.000 0.765 107 E CB 3.568 33.160 29.700 -0.178 0.000 1.174 107 E HN 0.067 8.376 8.360 -0.085 0.000 0.417 108 F N 9.633 129.440 119.950 -0.239 0.000 2.650 108 F HA -0.015 4.515 4.527 0.005 0.000 0.338 108 F C -0.609 175.169 175.800 -0.037 0.000 1.311 108 F CA 0.529 58.505 58.000 -0.040 0.000 1.106 108 F CB -0.604 38.467 39.000 0.118 0.000 1.500 108 F HN 0.416 8.591 8.300 -0.209 0.000 0.670 109 N N 4.639 123.142 118.700 -0.329 0.000 2.205 109 N HA -0.235 4.401 4.740 -0.174 0.000 0.186 109 N C 0.596 175.859 175.510 -0.412 0.000 1.015 109 N CA 1.672 54.549 53.050 -0.288 0.000 0.862 109 N CB 0.784 39.143 38.487 -0.213 0.000 0.986 109 N HN -0.017 8.192 8.380 -0.285 0.000 0.429 110 G N -2.220 106.067 108.800 -0.855 0.000 3.288 110 G HA2 -0.254 3.109 3.960 -0.995 0.000 0.195 110 G HA3 -0.254 3.504 3.960 -0.336 0.000 0.195 110 G C -1.408 173.163 174.900 -0.548 0.000 1.093 110 G CA -0.064 44.584 45.100 -0.753 0.000 0.852 110 G HN -0.561 6.976 8.290 -1.216 0.024 0.453 111 D N -0.005 120.183 120.400 -0.353 0.000 2.423 111 D HA 0.100 4.682 4.640 -0.096 0.000 0.208 111 D C -0.965 175.254 176.300 -0.135 0.000 1.068 111 D CA 0.278 54.178 54.000 -0.165 0.000 0.860 111 D CB 1.139 41.885 40.800 -0.091 0.000 0.992 111 D HN 0.083 8.255 8.370 -0.330 0.000 0.504 112 E N -3.646 116.425 120.200 -0.214 0.000 2.458 112 E HA 0.486 4.933 4.350 -0.034 -0.117 0.278 112 E C -2.010 174.486 176.600 -0.174 0.000 1.004 112 E CA -1.592 54.737 56.400 -0.118 0.000 0.823 112 E CB 4.498 34.158 29.700 -0.067 0.000 1.396 112 E HN -0.685 7.471 8.360 -0.340 0.000 0.463 113 V N 0.399 120.270 119.914 -0.072 0.000 2.525 113 V HA 0.460 4.750 4.120 -0.070 -0.212 0.299 113 V C -1.172 174.891 176.094 -0.051 0.000 1.034 113 V CA -1.926 60.345 62.300 -0.049 0.000 0.863 113 V CB 2.930 34.723 31.823 -0.050 0.000 0.999 113 V HN 0.587 8.769 8.190 -0.013 0.000 0.423 114 V N 6.121 125.989 119.914 -0.076 0.000 2.427 114 V HA 0.162 4.217 4.120 -0.109 0.000 0.268 114 V C -1.006 175.025 176.094 -0.105 0.000 1.046 114 V CA -1.134 61.109 62.300 -0.096 0.000 0.970 114 V CB -0.905 30.863 31.823 -0.092 0.000 1.001 114 V HN 0.072 8.212 8.190 -0.082 0.000 0.476 115 V N 8.759 128.572 119.914 -0.169 0.000 2.567 115 V HA 0.632 4.900 4.120 -0.116 -0.217 0.289 115 V C -0.063 175.924 176.094 -0.178 0.000 1.049 115 V CA -0.728 61.457 62.300 -0.192 0.000 0.969 115 V CB 0.954 32.562 31.823 -0.358 0.000 0.995 115 V HN 0.911 8.975 8.190 -0.211 0.000 0.471 116 T N 9.060 123.519 114.554 -0.158 0.000 3.038 116 T HA 0.445 4.867 4.350 -0.165 -0.171 0.344 116 T C -1.723 172.864 174.700 -0.189 0.000 1.054 116 T CA -0.439 61.569 62.100 -0.154 0.000 1.092 116 T CB 0.587 69.392 68.868 -0.104 0.000 1.031 116 T HN 0.779 8.840 8.240 -0.129 0.101 0.482 117 A N 7.730 130.367 122.820 -0.304 0.000 2.316 117 A HA 0.668 4.970 4.320 -0.297 -0.160 0.284 117 A C -1.425 176.028 177.584 -0.218 0.000 1.115 117 A CA -1.904 49.902 52.037 -0.386 0.000 0.812 117 A CB 1.844 20.271 19.000 -0.956 0.000 1.064 117 A HN 0.834 8.682 8.150 -0.317 0.112 0.489 118 S N 0.379 116.006 115.700 -0.123 0.000 2.592 118 S HA 0.820 5.450 4.470 -0.046 -0.188 0.275 118 S C -0.892 173.707 174.600 -0.003 0.000 1.169 118 S CA -0.672 57.498 58.200 -0.051 0.000 0.958 118 S CB 2.484 65.657 63.200 -0.045 0.000 1.095 118 S HN 0.755 8.893 8.310 -0.104 0.109 0.471 119 C N 4.344 123.658 119.300 0.023 0.000 3.156 119 C HA 0.494 5.127 4.460 0.028 -0.157 0.376 119 C C 0.853 175.849 174.990 0.010 0.000 2.688 119 C CA -1.997 57.039 59.018 0.031 0.000 1.735 119 C CB 2.583 30.361 27.740 0.063 0.000 2.823 119 C HN 0.795 8.929 8.230 0.022 0.110 0.483 120 D N -1.138 119.263 120.400 0.002 0.000 2.149 120 D HA -0.219 4.417 4.640 -0.007 0.000 0.194 120 D C 0.774 177.072 176.300 -0.003 0.000 1.001 120 D CA 2.372 56.368 54.000 -0.006 0.000 0.849 120 D CB 0.072 40.863 40.800 -0.015 0.000 0.939 120 D HN 0.093 8.462 8.370 -0.002 0.000 0.449 121 G N -3.448 105.353 108.800 0.002 0.000 5.542 121 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.207 121 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.207 121 G C -1.825 173.078 174.900 0.006 0.000 0.764 121 G CA -0.129 44.972 45.100 0.001 0.000 0.692 121 G HN -0.332 7.951 8.290 0.007 0.011 0.330 122 V N 1.683 121.608 119.914 0.018 0.000 2.482 122 V HA 0.250 4.385 4.120 0.024 0.000 0.295 122 V C -1.703 174.409 176.094 0.031 0.000 1.026 122 V CA -0.456 61.866 62.300 0.036 0.000 0.856 122 V CB 2.176 34.040 31.823 0.068 0.000 1.001 122 V HN -0.376 7.825 8.190 0.018 0.000 0.424 123 T N 8.764 123.323 114.554 0.007 0.000 2.856 123 T HA 0.534 5.029 4.350 -0.058 -0.180 0.283 123 T C -1.252 173.422 174.700 -0.043 0.000 1.008 123 T CA -1.190 60.889 62.100 -0.034 0.000 0.997 123 T CB 2.038 70.883 68.868 -0.038 0.000 0.992 123 T HN 0.274 8.519 8.240 0.008 0.000 0.454 124 S N 2.903 118.529 115.700 -0.125 0.000 2.595 124 S HA 0.286 4.732 4.470 -0.041 0.000 0.281 124 S C -2.582 171.918 174.600 -0.166 0.000 1.117 124 S CA -1.270 56.852 58.200 -0.131 0.000 0.873 124 S CB 2.561 65.623 63.200 -0.231 0.000 1.108 124 S HN 0.685 8.775 8.310 -0.180 0.112 0.477 125 V N 3.027 122.875 119.914 -0.111 0.000 2.610 125 V HA 0.548 4.788 4.120 -0.161 -0.217 0.298 125 V C -2.934 173.097 176.094 -0.105 0.000 1.067 125 V CA -2.075 60.154 62.300 -0.117 0.000 0.894 125 V CB 2.950 34.724 31.823 -0.081 0.000 1.015 125 V HN -0.197 7.962 8.190 -0.051 0.000 0.432 126 R N 6.016 126.408 120.500 -0.180 0.000 2.604 126 R HA 0.439 4.707 4.340 -0.119 0.000 0.281 126 R C -1.485 174.662 176.300 -0.255 0.000 1.020 126 R CA -1.657 54.320 56.100 -0.205 0.000 0.899 126 R CB 2.954 33.107 30.300 -0.245 0.000 1.205 126 R HN -0.317 7.819 8.270 -0.223 0.000 0.450 127 T N 5.127 119.586 114.554 -0.158 0.000 2.771 127 T HA 0.429 4.876 4.350 -0.127 -0.173 0.291 127 T C -0.824 173.850 174.700 -0.044 0.000 0.954 127 T CA 0.823 62.858 62.100 -0.107 0.000 1.045 127 T CB 0.630 69.467 68.868 -0.051 0.000 0.917 127 T HN 0.325 8.501 8.240 -0.106 0.000 0.484 128 Y N 7.223 127.499 120.300 -0.041 0.000 2.350 128 Y HA 0.092 4.850 4.550 0.087 -0.156 0.340 128 Y C -0.352 175.559 175.900 0.018 0.000 1.006 128 Y CA -1.110 56.993 58.100 0.005 0.000 1.166 128 Y CB 0.687 39.060 38.460 -0.146 0.000 1.168 128 Y HN 0.996 9.193 8.280 0.037 0.105 0.502 129 K N 5.599 126.152 120.400 0.255 0.000 2.310 129 K HA 0.106 4.490 4.320 0.106 0.000 0.290 129 K C -1.039 175.682 176.600 0.202 0.000 1.077 129 K CA -1.252 55.133 56.287 0.163 0.000 0.922 129 K CB 0.246 32.821 32.500 0.125 0.000 1.057 129 K HN 0.392 8.830 8.250 0.313 0.000 0.479 130 R N 7.772 128.377 120.500 0.175 0.000 2.404 130 R HA 0.459 5.157 4.340 0.302 -0.177 0.291 130 R C -1.233 175.161 176.300 0.156 0.000 1.025 130 R CA -0.321 55.916 56.100 0.229 0.000 0.991 130 R CB 1.057 31.532 30.300 0.292 0.000 1.053 130 R HN -0.366 7.969 8.270 0.108 0.000 0.479 131 I N 0.000 120.659 120.570 0.148 0.000 2.984 131 I HA 0.000 4.225 4.170 0.092 0.000 0.288 131 I CA 0.000 61.358 61.300 0.096 0.000 1.566 131 I CB 0.000 38.043 38.000 0.072 0.000 1.214 131 I HN 0.000 8.313 8.210 0.171 0.000 0.494