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 1i56_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIFSKCELA RKLKSMGMDG FHGYSLANWV cMAEYESNFN TQAFNGRNSN DATA SEQUENCE GSSDYGIFQL NSKWWcKSNS HSSANAcNIM cSKFLDDNID DDIAcAKRVV DATA SEQUENCE KDPNGMSAWV AWVKHcKGKD LSKYLASCNL 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 4.463 4.470 -0.012 0.000 0.327 1 S C 0.000 174.560 174.600 -0.067 0.000 1.055 1 S CA 0.000 58.132 58.200 -0.113 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 2 K N -0.172 120.138 120.400 -0.149 0.000 2.213 2 K HA -0.163 4.161 4.320 0.008 0.000 0.243 2 K C 0.430 177.088 176.600 0.097 0.000 1.085 2 K CA 1.019 57.289 56.287 -0.029 0.000 0.818 2 K CB 0.319 32.784 32.500 -0.058 0.000 1.106 2 K HN -0.628 7.457 8.250 -0.276 0.000 0.520 3 I N 0.767 121.431 120.570 0.158 0.000 2.366 3 I HA -0.061 4.551 4.170 0.244 -0.296 0.302 3 I C -0.848 175.463 176.117 0.322 0.000 1.194 3 I CA 0.525 61.956 61.300 0.219 0.000 1.667 3 I CB -1.831 36.255 38.000 0.143 0.000 1.501 3 I HN 0.267 8.550 8.210 0.122 0.000 0.776 4 F N 7.101 127.116 119.950 0.107 0.000 2.213 4 F HA 0.107 4.620 4.527 -0.023 0.000 0.297 4 F C -0.460 175.207 175.800 -0.222 0.000 1.094 4 F CA -1.030 56.983 58.000 0.021 0.000 1.121 4 F CB 1.577 40.650 39.000 0.122 0.000 1.622 4 F HN -0.342 8.227 8.300 0.499 0.031 0.521 5 S N -1.427 114.041 115.700 -0.387 0.000 2.851 5 S HA 0.319 3.878 4.470 -1.519 0.000 0.313 5 S C -0.345 173.855 174.600 -0.667 0.000 1.163 5 S CA -0.869 56.808 58.200 -0.871 0.000 0.850 5 S CB 2.833 65.727 63.200 -0.509 0.000 1.245 5 S HN -0.346 7.723 8.310 -0.402 0.000 0.558 6 K N 0.955 121.051 120.400 -0.507 0.000 1.984 6 K HA -0.194 4.260 4.320 0.223 0.000 0.209 6 K C 1.652 178.237 176.600 -0.025 0.000 1.046 6 K CA 3.834 60.098 56.287 -0.039 0.000 0.934 6 K CB -0.196 32.315 32.500 0.019 0.000 0.717 6 K HN 0.627 8.542 8.250 -0.559 0.000 0.438 7 C N -1.232 118.010 119.300 -0.096 0.000 2.457 7 C HA -0.202 4.239 4.460 -0.032 0.000 0.278 7 C C 1.167 176.065 174.990 -0.154 0.000 1.309 7 C CA 2.477 61.444 59.018 -0.085 0.000 1.735 7 C CB -1.538 26.149 27.740 -0.088 0.000 1.992 7 C HN 0.453 8.603 8.230 -0.134 0.000 0.493 8 E N 0.719 120.744 120.200 -0.291 0.000 2.058 8 E HA -0.325 3.758 4.350 -0.445 0.000 0.194 8 E C 1.426 177.731 176.600 -0.492 0.000 0.997 8 E CA 2.923 58.997 56.400 -0.543 0.000 0.801 8 E CB -0.585 28.601 29.700 -0.857 0.000 0.746 8 E HN -0.244 7.936 8.360 -0.300 0.000 0.450 9 L N -1.645 119.467 121.223 -0.185 0.000 2.141 9 L HA -0.214 4.531 4.340 0.676 0.000 0.209 9 L C 1.454 178.424 176.870 0.166 0.000 1.094 9 L CA 2.717 57.744 54.840 0.312 0.000 0.763 9 L CB -0.203 42.160 42.059 0.507 0.000 0.908 9 L HN -0.490 7.634 8.230 -0.175 0.000 0.437 10 A N -0.484 122.385 122.820 0.081 0.000 1.898 10 A HA -0.273 4.103 4.320 0.094 0.000 0.216 10 A C 2.113 179.709 177.584 0.020 0.000 1.181 10 A CA 2.976 55.050 52.037 0.062 0.000 0.620 10 A CB -0.602 18.424 19.000 0.044 0.000 0.819 10 A HN -0.432 7.643 8.150 0.043 0.101 0.442 11 R N -2.462 118.028 120.500 -0.016 0.000 2.090 11 R HA -0.258 4.073 4.340 -0.016 0.000 0.228 11 R C 2.416 178.710 176.300 -0.010 0.000 1.110 11 R CA 2.817 58.902 56.100 -0.025 0.000 0.973 11 R CB -0.139 30.125 30.300 -0.059 0.000 0.869 11 R HN 0.380 8.518 8.270 -0.045 0.106 0.440 12 K N 0.382 120.797 120.400 0.024 0.000 2.025 12 K HA -0.204 4.144 4.320 0.047 0.000 0.207 12 K C 2.448 179.044 176.600 -0.007 0.000 1.049 12 K CA 2.798 59.128 56.287 0.071 0.000 0.933 12 K CB -0.445 32.236 32.500 0.302 0.000 0.714 12 K HN -0.443 7.818 8.250 0.018 0.000 0.438 13 L N -1.524 119.681 121.223 -0.031 0.000 2.093 13 L HA -0.360 3.843 4.340 -0.228 0.000 0.208 13 L C 1.645 178.425 176.870 -0.150 0.000 1.085 13 L CA 3.921 58.661 54.840 -0.167 0.000 0.755 13 L CB -0.178 41.756 42.059 -0.209 0.000 0.904 13 L HN -0.123 8.125 8.230 0.030 0.000 0.435 14 K N -0.107 120.251 120.400 -0.070 0.000 2.063 14 K HA -0.398 4.116 4.320 -0.027 -0.211 0.208 14 K C 2.180 178.758 176.600 -0.036 0.000 1.048 14 K CA 3.021 59.287 56.287 -0.035 0.000 0.928 14 K CB -0.518 31.979 32.500 -0.004 0.000 0.713 14 K HN -0.314 7.912 8.250 -0.039 0.000 0.442 15 S N -2.053 113.624 115.700 -0.039 0.000 2.382 15 S HA -0.217 4.241 4.470 -0.021 0.000 0.228 15 S C 1.969 176.539 174.600 -0.050 0.000 1.027 15 S CA 2.602 60.782 58.200 -0.033 0.000 0.991 15 S CB 0.089 63.272 63.200 -0.028 0.000 0.823 15 S HN -0.466 7.822 8.310 -0.036 0.000 0.469 16 M N -2.554 116.994 119.600 -0.086 0.000 2.349 16 M HA -0.037 4.392 4.480 -0.085 0.000 0.266 16 M C 0.760 176.997 176.300 -0.104 0.000 1.076 16 M CA 1.067 56.301 55.300 -0.111 0.000 1.126 16 M CB 1.241 33.736 32.600 -0.175 0.000 1.392 16 M HN -0.761 7.384 8.290 -0.100 0.085 0.440 17 G N -4.017 104.724 108.800 -0.098 0.000 2.155 17 G HA2 -0.244 3.827 3.960 0.030 0.000 0.130 17 G HA3 -0.244 3.721 3.960 0.009 0.000 0.130 17 G C -1.255 173.621 174.900 -0.039 0.000 1.027 17 G CA -0.220 44.868 45.100 -0.020 0.000 0.705 17 G HN -0.318 7.786 8.290 -0.109 0.120 0.496 18 M N -0.267 119.196 119.600 -0.228 0.000 2.541 18 M HA 0.068 4.271 4.480 -0.462 0.000 0.252 18 M C -0.590 175.709 176.300 -0.002 0.000 1.125 18 M CA -0.911 54.139 55.300 -0.417 0.000 1.091 18 M CB 0.700 32.728 32.600 -0.953 0.000 1.420 18 M HN -0.140 7.913 8.290 -0.240 0.093 0.486 19 D N -1.191 119.250 120.400 0.068 0.000 2.382 19 D HA -0.115 4.650 4.640 0.208 0.000 0.259 19 D C 0.676 177.131 176.300 0.258 0.000 1.224 19 D CA 0.958 55.059 54.000 0.169 0.000 0.894 19 D CB -0.782 40.072 40.800 0.089 0.000 1.127 19 D HN -0.487 7.841 8.370 0.005 0.045 0.487 20 G N 2.224 111.223 108.800 0.332 0.000 2.168 20 G HA2 -0.470 3.682 3.960 0.253 0.000 0.257 20 G HA3 -0.470 3.596 3.960 0.178 0.000 0.257 20 G C -0.584 174.525 174.900 0.348 0.000 0.997 20 G CA 0.479 45.744 45.100 0.275 0.000 0.708 20 G HN 0.008 8.487 8.290 0.379 0.038 0.520 21 F N 2.710 122.902 119.950 0.403 0.000 2.571 21 F HA -0.253 4.463 4.527 0.315 0.000 0.384 21 F C 0.326 176.418 175.800 0.487 0.000 1.058 21 F CA 0.836 59.102 58.000 0.443 0.000 1.200 21 F CB 0.446 39.745 39.000 0.498 0.000 1.077 21 F HN -0.512 8.124 8.300 0.786 0.135 0.558 22 H N 5.049 123.826 119.070 -0.489 0.000 2.791 22 H HA -0.428 3.840 4.556 -0.480 0.000 0.302 22 H C -0.020 174.872 175.328 -0.727 0.000 1.198 22 H CA 0.855 56.567 56.048 -0.560 0.000 1.145 22 H CB -2.159 27.334 29.762 -0.449 0.000 1.385 22 H HN 0.829 8.906 8.280 -0.338 0.000 0.409 23 G N -5.734 102.884 108.800 -0.305 0.000 2.179 23 G HA2 -0.455 3.438 3.960 -0.112 0.000 0.260 23 G HA3 -0.455 3.304 3.960 -0.335 0.000 0.260 23 G C -0.388 174.444 174.900 -0.113 0.000 0.977 23 G CA 0.314 45.265 45.100 -0.249 0.000 0.641 23 G HN -0.260 7.925 8.290 -0.150 0.015 0.533 24 Y N 1.480 121.941 120.300 0.269 0.000 2.556 24 Y HA 0.058 4.705 4.550 0.162 0.000 0.352 24 Y C -0.604 175.448 175.900 0.253 0.000 1.006 24 Y CA -2.656 55.588 58.100 0.241 0.000 1.277 24 Y CB -1.768 36.875 38.460 0.305 0.000 1.136 24 Y HN -0.077 7.932 8.280 -0.089 0.218 0.523 25 S N 2.358 118.200 115.700 0.237 0.000 2.592 25 S HA -0.137 4.520 4.470 0.191 -0.072 0.256 25 S C 1.517 176.236 174.600 0.198 0.000 1.369 25 S CA -0.911 57.380 58.200 0.151 0.000 0.984 25 S CB 1.034 64.219 63.200 -0.026 0.000 0.919 25 S HN 0.090 8.514 8.310 0.189 0.000 0.576 26 L N 0.085 121.406 121.223 0.163 0.000 2.079 26 L HA -0.312 4.288 4.340 0.432 0.000 0.210 26 L C 1.565 178.476 176.870 0.068 0.000 1.081 26 L CA 2.813 57.781 54.840 0.212 0.000 0.752 26 L CB -0.275 41.839 42.059 0.091 0.000 0.896 26 L HN 0.438 8.727 8.230 0.099 0.000 0.433 27 A N -1.940 120.780 122.820 -0.167 0.000 1.917 27 A HA -0.452 3.794 4.320 -0.122 0.000 0.219 27 A C 1.616 179.036 177.584 -0.274 0.000 1.182 27 A CA 3.294 55.154 52.037 -0.296 0.000 0.633 27 A CB -0.947 17.448 19.000 -1.008 0.000 0.819 27 A HN 0.279 8.281 8.150 -0.231 0.009 0.448 28 N N -1.920 116.560 118.700 -0.367 0.000 2.137 28 N HA -0.315 4.164 4.740 -0.434 0.000 0.190 28 N C 2.298 177.110 175.510 -1.163 0.000 1.017 28 N CA 3.465 56.126 53.050 -0.647 0.000 0.859 28 N CB -0.078 38.099 38.487 -0.516 0.000 1.002 28 N HN -0.498 7.689 8.380 -0.311 0.007 0.428 29 W N -1.908 118.992 121.300 -0.667 0.000 2.453 29 W HA -0.141 3.782 4.660 -1.228 0.000 0.289 29 W C 1.919 178.174 176.519 -0.441 0.000 1.215 29 W CA 2.917 59.834 57.345 -0.714 0.000 1.297 29 W CB -0.105 29.170 29.460 -0.309 0.000 1.113 29 W HN -0.603 7.235 8.180 -0.405 0.099 0.551 30 V N 0.568 120.482 119.914 0.000 0.000 2.255 30 V HA -0.485 3.775 4.120 0.232 0.000 0.243 30 V C 1.661 177.769 176.094 0.023 0.000 1.038 30 V CA 4.879 67.248 62.300 0.116 0.000 1.008 30 V CB -0.366 31.557 31.823 0.167 0.000 0.645 30 V HN -0.165 7.949 8.190 0.010 0.081 0.449 31 c N -1.969 116.629 118.600 -0.004 0.000 2.411 31 c HA -0.355 4.333 4.570 0.196 0.000 0.279 31 c C 1.912 175.953 174.090 -0.082 0.000 1.288 31 c CA 3.015 59.392 56.329 0.081 0.000 1.764 31 c CB -1.780 40.831 42.510 0.168 0.000 1.974 31 c HN 0.138 8.352 8.230 -0.027 0.000 0.498 32 M N 2.809 122.202 119.600 -0.345 0.000 2.086 32 M HA -0.383 3.941 4.480 -0.260 0.000 0.261 32 M C 1.271 177.324 176.300 -0.412 0.000 1.067 32 M CA 3.998 59.013 55.300 -0.475 0.000 1.116 32 M CB -0.126 31.839 32.600 -1.058 0.000 1.348 32 M HN -0.763 7.226 8.290 -0.468 0.020 0.407 33 A N -2.056 120.506 122.820 -0.429 0.000 2.067 33 A HA -0.050 4.283 4.320 -0.189 -0.126 0.217 33 A C 1.725 179.020 177.584 -0.482 0.000 1.156 33 A CA 2.022 53.903 52.037 -0.261 0.000 0.683 33 A CB -0.475 18.559 19.000 0.058 0.000 0.808 33 A HN -0.522 7.368 8.150 -0.432 0.000 0.455 34 E N -1.326 118.533 120.200 -0.568 0.000 2.274 34 E HA -0.261 2.888 4.350 -2.001 0.000 0.194 34 E C 1.594 177.954 176.600 -0.400 0.000 0.996 34 E CA 2.685 58.565 56.400 -0.866 0.000 0.840 34 E CB 0.135 29.688 29.700 -0.244 0.000 0.772 34 E HN 0.091 8.120 8.360 -0.330 0.133 0.491 35 Y N -1.782 118.302 120.300 -0.360 0.000 2.558 35 Y HA -0.013 4.367 4.550 -0.283 0.000 0.273 35 Y C 1.307 177.093 175.900 -0.189 0.000 1.100 35 Y CA 2.303 60.229 58.100 -0.290 0.000 1.276 35 Y CB 1.428 39.675 38.460 -0.355 0.000 1.196 35 Y HN -0.550 7.628 8.280 -0.111 0.036 0.527 36 E N 0.029 120.225 120.200 -0.008 0.000 2.006 36 E HA -0.261 4.129 4.350 0.068 0.000 0.192 36 E C 0.718 177.305 176.600 -0.023 0.000 0.993 36 E CA 2.991 59.408 56.400 0.027 0.000 0.808 36 E CB 0.297 30.045 29.700 0.081 0.000 0.764 36 E HN -0.241 8.092 8.360 -0.045 0.000 0.449 37 S N -4.755 110.917 115.700 -0.047 0.000 2.523 37 S HA 0.009 4.478 4.470 -0.002 0.000 0.217 37 S C 0.098 174.644 174.600 -0.091 0.000 0.996 37 S CA 0.325 58.512 58.200 -0.022 0.000 0.921 37 S CB 1.570 64.809 63.200 0.066 0.000 0.829 37 S HN -0.389 7.875 8.310 -0.077 0.000 0.495 38 N N 1.122 119.674 118.700 -0.247 0.000 2.738 38 N HA -0.338 4.239 4.740 -0.490 -0.131 0.249 38 N C -1.156 174.296 175.510 -0.096 0.000 1.047 38 N CA 1.364 54.242 53.050 -0.287 0.000 0.707 38 N CB -1.524 36.886 38.487 -0.127 0.000 0.937 38 N HN -0.411 7.791 8.380 -0.296 0.000 0.545 39 F N -9.418 110.584 119.950 0.086 0.000 3.048 39 F HA -0.532 4.085 4.527 0.151 0.000 0.287 39 F C -1.622 174.240 175.800 0.103 0.000 0.796 39 F CA 1.403 59.474 58.000 0.118 0.000 1.111 39 F CB -2.938 36.129 39.000 0.111 0.000 1.320 39 F HN -0.442 7.474 8.300 -0.641 0.000 0.430 40 N N -1.204 117.605 118.700 0.181 0.000 2.426 40 N HA 0.123 4.960 4.740 0.162 0.000 0.275 40 N C 0.082 175.681 175.510 0.148 0.000 1.019 40 N CA -0.189 52.953 53.050 0.152 0.000 0.941 40 N CB 2.203 40.756 38.487 0.110 0.000 1.123 40 N HN -0.736 7.525 8.380 0.100 0.179 0.486 41 T N 4.872 119.507 114.554 0.136 0.000 2.951 41 T HA -0.189 4.425 4.350 0.120 -0.191 0.268 41 T C 0.800 175.588 174.700 0.146 0.000 1.073 41 T CA 2.327 64.499 62.100 0.120 0.000 1.134 41 T CB 0.278 69.195 68.868 0.082 0.000 0.884 41 T HN 0.471 8.789 8.240 0.130 0.000 0.479 42 Q N -2.471 117.421 119.800 0.153 0.000 2.319 42 Q HA -0.008 4.439 4.340 0.177 0.000 0.202 42 Q C -1.032 175.154 176.000 0.309 0.000 0.896 42 Q CA -0.753 55.167 55.803 0.196 0.000 0.942 42 Q CB -0.190 28.641 28.738 0.155 0.000 1.083 42 Q HN 0.049 8.378 8.270 0.137 0.024 0.510 43 A N 1.481 124.446 122.820 0.242 0.000 2.444 43 A HA -0.048 4.376 4.320 0.173 0.000 0.273 43 A C -1.841 175.914 177.584 0.284 0.000 1.136 43 A CA 0.714 52.873 52.037 0.205 0.000 0.799 43 A CB 0.210 19.273 19.000 0.105 0.000 1.081 43 A HN -0.778 7.305 8.150 0.192 0.182 0.509 44 F N -0.456 119.498 119.950 0.007 0.000 2.645 44 F HA 0.200 4.705 4.527 -0.119 -0.049 0.310 44 F C -2.912 172.792 175.800 -0.159 0.000 1.102 44 F CA -2.257 55.680 58.000 -0.105 0.000 0.952 44 F CB 2.498 41.468 39.000 -0.052 0.000 1.326 44 F HN -0.468 7.841 8.300 0.015 0.000 0.456 45 N N 0.706 119.162 118.700 -0.406 0.000 2.472 45 N HA 0.181 4.626 4.740 -0.491 0.000 0.289 45 N C -0.204 175.132 175.510 -0.291 0.000 1.156 45 N CA -1.493 51.316 53.050 -0.402 0.000 0.940 45 N CB 2.668 41.033 38.487 -0.204 0.000 1.200 45 N HN -0.039 8.095 8.380 -0.309 0.061 0.511 46 G N -0.230 108.452 108.800 -0.196 0.000 2.742 46 G HA2 0.143 4.178 3.960 0.124 0.000 0.204 46 G HA3 0.143 4.112 3.960 0.014 0.000 0.204 46 G C -1.815 173.092 174.900 0.013 0.000 1.126 46 G CA 0.492 45.592 45.100 -0.000 0.000 0.829 46 G HN 0.337 8.492 8.290 -0.225 0.000 0.574 47 R N -1.233 119.256 120.500 -0.017 0.000 2.494 47 R HA 0.239 4.666 4.340 0.031 -0.068 0.305 47 R C -1.682 174.618 176.300 0.001 0.000 0.959 47 R CA -0.738 55.367 56.100 0.009 0.000 0.864 47 R CB 1.286 31.592 30.300 0.010 0.000 1.159 47 R HN -0.631 7.607 8.270 -0.052 0.000 0.446 48 N N 2.719 121.431 118.700 0.020 0.000 3.061 48 N HA 0.167 4.919 4.740 0.019 0.000 0.346 48 N C 1.210 176.744 175.510 0.040 0.000 1.392 48 N CA -0.922 52.147 53.050 0.031 0.000 0.762 48 N CB 2.366 40.885 38.487 0.053 0.000 1.367 48 N HN -0.041 8.320 8.380 0.031 0.037 0.607 49 S N -0.080 115.657 115.700 0.061 0.000 2.370 49 S HA -0.195 4.299 4.470 0.041 0.000 0.226 49 S C -0.123 174.508 174.600 0.052 0.000 1.033 49 S CA 2.704 60.940 58.200 0.061 0.000 1.011 49 S CB -0.185 63.070 63.200 0.092 0.000 0.852 49 S HN 0.454 8.810 8.310 0.077 0.000 0.457 50 N N -0.373 118.361 118.700 0.056 0.000 2.320 50 N HA 0.111 4.845 4.740 -0.009 0.000 0.237 50 N C -1.080 174.428 175.510 -0.004 0.000 1.129 50 N CA -0.216 52.833 53.050 -0.002 0.000 0.854 50 N CB 0.262 38.711 38.487 -0.063 0.000 1.083 50 N HN -0.114 8.318 8.380 0.087 0.000 0.504 51 G N -1.227 107.588 108.800 0.024 0.000 2.160 51 G HA2 -0.416 3.574 3.960 0.049 0.000 0.251 51 G HA3 -0.416 3.591 3.960 0.077 0.000 0.251 51 G C -1.142 173.794 174.900 0.060 0.000 1.008 51 G CA 0.583 45.715 45.100 0.054 0.000 0.724 51 G HN -0.204 7.908 8.290 0.028 0.195 0.514 52 S N -0.383 115.339 115.700 0.036 0.000 2.632 52 S HA 0.042 4.529 4.470 0.028 0.000 0.267 52 S C -1.293 173.333 174.600 0.044 0.000 1.193 52 S CA 0.612 58.832 58.200 0.034 0.000 1.003 52 S CB 1.500 64.716 63.200 0.027 0.000 1.073 52 S HN -0.558 7.738 8.310 0.035 0.035 0.553 53 S N -2.405 113.325 115.700 0.051 0.000 2.556 53 S HA 0.281 4.732 4.470 -0.084 -0.031 0.271 53 S C -2.161 172.314 174.600 -0.209 0.000 1.135 53 S CA -1.001 57.161 58.200 -0.065 0.000 0.858 53 S CB 2.994 66.220 63.200 0.044 0.000 1.114 53 S HN 0.336 8.697 8.310 0.085 0.000 0.468 54 D N 1.263 121.428 120.400 -0.391 0.000 2.198 54 D HA 0.882 5.769 4.640 -0.073 -0.291 0.247 54 D C -0.433 175.531 176.300 -0.560 0.000 1.010 54 D CA -0.635 53.204 54.000 -0.268 0.000 0.880 54 D CB 3.525 44.284 40.800 -0.069 0.000 1.209 54 D HN -0.509 7.597 8.370 -0.364 0.045 0.451 55 Y N -1.121 119.282 120.300 0.171 0.000 2.544 55 Y HA 0.103 4.833 4.550 0.300 0.000 0.342 55 Y C -0.613 175.442 175.900 0.258 0.000 1.062 55 Y CA -0.527 57.699 58.100 0.210 0.000 1.023 55 Y CB 4.755 43.279 38.460 0.106 0.000 1.308 55 Y HN -0.541 7.917 8.280 0.155 -0.084 0.457 56 G N 0.523 109.585 108.800 0.437 0.000 2.685 56 G HA2 -0.434 3.807 3.960 0.292 0.000 0.387 56 G HA3 -0.434 4.015 3.960 0.440 -0.225 0.387 56 G C -0.927 174.147 174.900 0.290 0.000 1.324 56 G CA -0.147 45.170 45.100 0.361 0.000 0.878 56 G HN -0.152 8.399 8.290 0.435 0.000 0.527 57 I N -1.013 119.696 120.570 0.232 0.000 2.394 57 I HA -0.229 4.050 4.170 0.181 0.000 0.251 57 I C 0.936 177.278 176.117 0.376 0.000 1.136 57 I CA 2.025 63.463 61.300 0.229 0.000 1.425 57 I CB 0.573 38.669 38.000 0.159 0.000 1.079 57 I HN 0.123 8.516 8.210 0.173 -0.080 0.425 58 F N -2.907 117.122 119.950 0.131 0.000 2.512 58 F HA -0.158 4.346 4.527 -0.038 0.000 0.296 58 F C -0.230 175.820 175.800 0.416 0.000 1.110 58 F CA 0.010 58.109 58.000 0.164 0.000 1.446 58 F CB 0.420 39.555 39.000 0.226 0.000 1.092 58 F HN -0.862 7.713 8.300 0.485 0.016 0.554 59 Q N -3.798 116.304 119.800 0.504 0.000 2.457 59 Q HA -0.430 4.175 4.340 0.264 -0.106 0.333 59 Q C -1.419 174.798 176.000 0.361 0.000 1.448 59 Q CA 0.230 56.239 55.803 0.342 0.000 0.891 59 Q CB -2.221 26.661 28.738 0.239 0.000 1.142 59 Q HN -0.398 8.015 8.270 0.470 0.139 0.375 60 L N -1.001 120.424 121.223 0.336 0.000 2.416 60 L HA -0.018 4.322 4.340 -0.000 0.000 0.272 60 L C -0.019 176.959 176.870 0.181 0.000 1.161 60 L CA 0.602 55.544 54.840 0.169 0.000 0.845 60 L CB 0.780 42.901 42.059 0.103 0.000 1.119 60 L HN -0.893 7.540 8.230 0.338 0.000 0.464 61 N N 2.700 121.568 118.700 0.282 0.000 2.438 61 N HA 0.004 5.101 4.740 0.177 -0.251 0.267 61 N C 0.515 176.217 175.510 0.319 0.000 1.222 61 N CA 0.928 54.169 53.050 0.317 0.000 0.930 61 N CB 0.085 38.810 38.487 0.397 0.000 1.083 61 N HN 0.328 8.825 8.380 0.195 0.000 0.476 62 S N 4.339 120.146 115.700 0.177 0.000 4.139 62 S HA 0.038 4.579 4.470 0.118 0.000 0.215 62 S C -1.049 173.502 174.600 -0.083 0.000 1.390 62 S CA 0.599 58.859 58.200 0.100 0.000 0.885 62 S CB -1.000 62.320 63.200 0.200 0.000 1.560 62 S HN 0.625 9.030 8.310 0.158 0.000 0.449 63 K N 3.618 123.845 120.400 -0.288 0.000 2.614 63 K HA 0.370 4.401 4.320 -0.481 0.000 0.183 63 K C -0.908 175.063 176.600 -1.050 0.000 1.792 63 K CA 1.260 57.148 56.287 -0.664 0.000 1.211 63 K CB 2.330 34.359 32.500 -0.785 0.000 1.735 63 K HN 0.156 8.190 8.250 -0.286 0.045 0.587 64 W N -2.105 118.577 121.300 -1.030 0.000 2.870 64 W HA 0.217 4.481 4.660 -0.660 0.000 0.358 64 W C -0.330 175.671 176.519 -0.864 0.000 1.043 64 W CA 0.345 56.974 57.345 -1.193 0.000 1.692 64 W CB 1.815 30.060 29.460 -2.025 0.000 1.100 64 W HN -0.732 6.834 8.180 -1.023 0.000 0.557 65 W N -7.897 113.494 121.300 0.152 0.000 0.946 65 W HA 0.188 5.076 4.660 0.109 -0.163 0.183 65 W C -2.407 174.153 176.519 0.068 0.000 0.724 65 W CA -1.516 55.895 57.345 0.110 0.000 1.066 65 W CB -0.648 28.884 29.460 0.121 0.000 0.789 65 W HN -0.780 7.001 8.180 -0.665 0.000 0.380 66 c N 0.600 119.284 118.600 0.141 0.000 3.247 66 c HA 0.131 4.898 4.570 0.141 -0.112 0.375 66 c C -2.132 171.968 174.090 0.017 0.000 1.102 66 c CA -0.752 55.645 56.329 0.113 0.000 1.227 66 c CB 2.521 45.104 42.510 0.122 0.000 1.586 66 c HN -0.554 7.661 8.230 -0.024 0.000 0.544 67 K N 4.540 124.951 120.400 0.018 0.000 2.227 67 K HA 0.351 4.645 4.320 -0.044 0.000 0.280 67 K C -1.160 175.426 176.600 -0.024 0.000 1.041 67 K CA -0.080 56.196 56.287 -0.018 0.000 0.905 67 K CB 1.057 33.550 32.500 -0.011 0.000 1.068 67 K HN 0.048 8.326 8.250 0.048 0.000 0.470 68 S N 1.853 117.534 115.700 -0.032 0.000 3.144 68 S HA 0.231 4.669 4.470 -0.054 0.000 0.325 68 S C -0.885 173.687 174.600 -0.047 0.000 1.161 68 S CA -1.014 57.171 58.200 -0.026 0.000 0.920 68 S CB 2.128 65.362 63.200 0.057 0.000 1.340 68 S HN 0.048 8.331 8.310 -0.045 0.000 0.681 69 N N 1.400 120.080 118.700 -0.033 0.000 2.362 69 N HA 0.140 4.796 4.740 -0.141 0.000 0.211 69 N C 0.481 175.881 175.510 -0.183 0.000 1.170 69 N CA 0.997 53.983 53.050 -0.107 0.000 0.828 69 N CB 0.131 38.584 38.487 -0.057 0.000 1.034 69 N HN 0.536 8.931 8.380 0.024 0.000 0.475 70 S N 0.618 116.258 115.700 -0.099 0.000 2.815 70 S HA 0.051 4.623 4.470 0.014 -0.093 0.254 70 S C -0.729 173.876 174.600 0.008 0.000 1.197 70 S CA -0.529 57.650 58.200 -0.035 0.000 1.216 70 S CB -0.829 62.367 63.200 -0.008 0.000 0.871 70 S HN -0.215 7.952 8.310 -0.057 0.109 0.473 71 H N -0.129 118.912 119.070 -0.048 0.000 2.765 71 H HA -0.386 4.142 4.556 -0.046 0.000 0.332 71 H C -1.030 174.247 175.328 -0.085 0.000 1.180 71 H CA 0.412 56.424 56.048 -0.059 0.000 1.142 71 H CB -2.515 27.210 29.762 -0.062 0.000 1.576 71 H HN -0.526 7.328 8.280 -0.544 0.101 0.420 72 S N -2.760 112.920 115.700 -0.033 0.000 3.662 72 S HA -0.364 4.070 4.470 -0.061 0.000 0.787 72 S C -2.375 172.159 174.600 -0.110 0.000 1.315 72 S CA 1.121 59.284 58.200 -0.060 0.000 1.186 72 S CB 0.440 63.612 63.200 -0.045 0.000 0.500 72 S HN 0.185 8.455 8.310 -0.067 0.000 0.528 73 S N -0.942 114.678 115.700 -0.134 0.000 2.752 73 S HA 0.173 4.457 4.470 -0.310 0.000 0.284 73 S C -1.024 173.453 174.600 -0.205 0.000 1.189 73 S CA -0.604 57.462 58.200 -0.224 0.000 0.835 73 S CB 2.008 65.091 63.200 -0.194 0.000 1.192 73 S HN -0.198 8.050 8.310 -0.102 0.000 0.506 74 A N -0.188 122.471 122.820 -0.268 0.000 2.016 74 A HA -0.128 4.110 4.320 -0.136 0.000 0.217 74 A C -0.433 177.116 177.584 -0.057 0.000 1.162 74 A CA 1.209 53.149 52.037 -0.161 0.000 0.662 74 A CB 0.477 19.363 19.000 -0.189 0.000 0.812 74 A HN 0.420 8.190 8.150 -0.395 0.143 0.450 75 N N -4.199 114.478 118.700 -0.040 0.000 2.721 75 N HA -0.407 4.445 4.740 0.071 -0.070 0.249 75 N C 0.472 176.044 175.510 0.104 0.000 1.072 75 N CA 0.356 53.433 53.050 0.045 0.000 0.710 75 N CB -0.721 37.778 38.487 0.020 0.000 0.993 75 N HN 0.138 8.438 8.380 -0.098 0.021 0.547 76 A N -2.457 120.453 122.820 0.151 0.000 1.972 76 A HA -0.220 4.189 4.320 0.148 0.000 0.219 76 A C 0.799 178.515 177.584 0.221 0.000 1.169 76 A CA 2.790 54.947 52.037 0.200 0.000 0.635 76 A CB -0.329 18.849 19.000 0.296 0.000 0.810 76 A HN -0.021 8.189 8.150 0.131 0.018 0.446 77 c N -3.393 115.367 118.600 0.267 0.000 2.594 77 c HA -0.066 4.628 4.570 0.206 0.000 0.265 77 c C 0.326 174.521 174.090 0.175 0.000 1.351 77 c CA -0.297 56.172 56.329 0.233 0.000 1.744 77 c CB -1.735 40.954 42.510 0.299 0.000 1.890 77 c HN -0.114 8.157 8.230 0.313 0.147 0.551 78 N N -1.963 116.827 118.700 0.150 0.000 2.681 78 N HA -0.438 4.578 4.740 0.089 -0.223 0.259 78 N C -2.028 173.551 175.510 0.115 0.000 1.066 78 N CA 0.766 53.880 53.050 0.107 0.000 0.717 78 N CB -1.096 37.443 38.487 0.086 0.000 0.885 78 N HN -0.179 8.105 8.380 0.155 0.189 0.547 79 I N -1.432 119.225 120.570 0.145 0.000 2.715 79 I HA 0.095 4.334 4.170 0.114 0.000 0.288 79 I C -1.561 174.667 176.117 0.186 0.000 1.371 79 I CA -1.394 60.007 61.300 0.169 0.000 1.056 79 I CB 2.558 40.705 38.000 0.246 0.000 1.339 79 I HN -0.497 7.802 8.210 0.149 0.000 0.425 80 M N 6.569 126.243 119.600 0.124 0.000 2.250 80 M HA -0.059 4.603 4.480 0.046 -0.154 0.325 80 M C 1.029 177.406 176.300 0.128 0.000 1.084 80 M CA 1.274 56.620 55.300 0.077 0.000 1.161 80 M CB 0.544 33.158 32.600 0.024 0.000 1.481 80 M HN 0.230 8.575 8.290 0.092 0.000 0.449 81 c N 4.854 123.446 118.600 -0.014 0.000 2.882 81 c HA 0.098 4.655 4.570 -0.022 0.000 0.492 81 c C -0.278 173.620 174.090 -0.321 0.000 1.279 81 c CA 0.237 56.471 56.329 -0.158 0.000 1.551 81 c CB -3.311 39.040 42.510 -0.265 0.000 2.037 81 c HN 0.274 8.473 8.230 -0.052 0.000 0.625 82 S N 0.602 116.267 115.700 -0.058 0.000 2.731 82 S HA 0.042 4.342 4.470 -0.283 0.000 0.244 82 S C 0.402 174.987 174.600 -0.025 0.000 1.084 82 S CA 0.901 59.023 58.200 -0.131 0.000 0.877 82 S CB 1.422 64.563 63.200 -0.098 0.000 0.798 82 S HN -0.240 8.046 8.310 0.098 0.083 0.496 83 K N 1.619 122.038 120.400 0.032 0.000 3.165 83 K HA 0.041 4.359 4.320 -0.068 -0.039 0.259 83 K C -1.366 175.122 176.600 -0.187 0.000 1.282 83 K CA -0.054 56.187 56.287 -0.078 0.000 1.259 83 K CB -1.466 30.951 32.500 -0.138 0.000 1.546 83 K HN 0.124 8.422 8.250 0.079 0.000 0.384 84 F N -2.648 117.281 119.950 -0.035 0.000 2.784 84 F HA 0.122 4.937 4.527 0.013 -0.281 0.323 84 F C -0.342 175.489 175.800 0.052 0.000 1.085 84 F CA 0.120 58.138 58.000 0.031 0.000 1.196 84 F CB 3.034 42.102 39.000 0.112 0.000 1.053 84 F HN -0.418 7.927 8.300 0.196 0.073 0.578 85 L N -1.311 120.016 121.223 0.174 0.000 2.912 85 L HA 0.211 4.733 4.340 0.169 -0.081 0.240 85 L C -0.701 176.196 176.870 0.045 0.000 1.262 85 L CA -0.342 54.577 54.840 0.131 0.000 1.058 85 L CB -0.742 41.394 42.059 0.128 0.000 1.383 85 L HN -0.571 7.735 8.230 0.127 0.000 0.512 86 D N -0.295 120.101 120.400 -0.007 0.000 2.447 86 D HA 0.065 4.689 4.640 -0.026 0.000 0.265 86 D C -0.635 175.636 176.300 -0.047 0.000 1.250 86 D CA -0.211 53.765 54.000 -0.041 0.000 1.046 86 D CB 1.495 42.245 40.800 -0.084 0.000 1.095 86 D HN -0.553 7.720 8.370 -0.021 0.084 0.555 87 D N -2.884 117.484 120.400 -0.054 0.000 2.460 87 D HA -0.008 4.602 4.640 -0.049 0.000 0.229 87 D C -1.473 174.762 176.300 -0.109 0.000 1.170 87 D CA 0.661 54.626 54.000 -0.058 0.000 0.827 87 D CB -0.083 40.701 40.800 -0.025 0.000 0.973 87 D HN 0.274 8.613 8.370 -0.051 0.000 0.496 88 N N -4.280 114.332 118.700 -0.146 0.000 2.314 88 N HA 0.044 4.674 4.740 -0.182 0.000 0.294 88 N C -1.357 173.995 175.510 -0.264 0.000 1.029 88 N CA -0.936 52.001 53.050 -0.187 0.000 0.845 88 N CB 2.361 40.759 38.487 -0.150 0.000 1.321 88 N HN -0.577 7.627 8.380 -0.134 0.095 0.481 89 I N 2.540 122.903 120.570 -0.343 0.000 3.282 89 I HA 0.046 4.029 4.170 -0.382 -0.042 0.335 89 I C -1.984 173.945 176.117 -0.315 0.000 1.325 89 I CA -0.868 60.189 61.300 -0.405 0.000 1.156 89 I CB -1.174 36.441 38.000 -0.642 0.000 1.644 89 I HN 0.491 8.501 8.210 -0.333 0.000 0.493 90 D N 0.894 121.137 120.400 -0.261 0.000 2.716 90 D HA 0.033 4.546 4.640 -0.212 0.000 0.273 90 D C 0.878 177.043 176.300 -0.224 0.000 1.024 90 D CA 2.695 56.564 54.000 -0.219 0.000 0.944 90 D CB 1.542 42.237 40.800 -0.174 0.000 1.186 90 D HN -0.674 7.472 8.370 -0.257 0.070 0.485 91 D N -1.733 118.509 120.400 -0.263 0.000 2.183 91 D HA -0.206 4.307 4.640 -0.212 0.000 0.203 91 D C 1.337 177.489 176.300 -0.246 0.000 0.969 91 D CA 3.212 57.030 54.000 -0.303 0.000 0.842 91 D CB -0.241 40.265 40.800 -0.491 0.000 0.957 91 D HN 0.261 8.464 8.370 -0.277 0.000 0.484 92 D N -0.080 120.177 120.400 -0.240 0.000 2.178 92 D HA -0.210 4.652 4.640 0.370 0.000 0.202 92 D C 1.812 178.001 176.300 -0.185 0.000 0.974 92 D CA 4.182 58.161 54.000 -0.035 0.000 0.841 92 D CB 0.115 40.823 40.800 -0.153 0.000 0.953 92 D HN 0.258 8.450 8.370 -0.296 0.000 0.478 93 I N -1.733 118.642 120.570 -0.325 0.000 2.703 93 I HA -0.180 3.692 4.170 -0.498 0.000 0.259 93 I C 1.390 177.386 176.117 -0.202 0.000 1.151 93 I CA 1.185 62.259 61.300 -0.377 0.000 1.470 93 I CB -0.947 36.803 38.000 -0.417 0.000 1.112 93 I HN -0.488 7.518 8.210 -0.314 0.016 0.437 94 A N 1.412 124.147 122.820 -0.141 0.000 1.877 94 A HA -0.357 3.901 4.320 -0.103 0.000 0.216 94 A C 1.815 179.408 177.584 0.015 0.000 1.186 94 A CA 3.487 55.478 52.037 -0.075 0.000 0.620 94 A CB -0.800 18.159 19.000 -0.069 0.000 0.822 94 A HN -0.101 7.875 8.150 -0.164 0.076 0.443 95 c N -3.077 115.584 118.600 0.102 0.000 2.495 95 c HA 0.162 4.825 4.570 0.155 0.000 0.275 95 c C 1.830 176.022 174.090 0.169 0.000 1.392 95 c CA 1.987 58.426 56.329 0.183 0.000 1.766 95 c CB -2.324 40.404 42.510 0.363 0.000 1.933 95 c HN -0.301 7.991 8.230 0.102 0.000 0.519 96 A N 1.053 124.014 122.820 0.235 0.000 1.940 96 A HA -0.386 4.454 4.320 0.866 0.000 0.219 96 A C 1.432 179.260 177.584 0.407 0.000 1.176 96 A CA 3.284 55.636 52.037 0.526 0.000 0.631 96 A CB -0.995 18.255 19.000 0.416 0.000 0.814 96 A HN -0.308 7.795 8.150 0.149 0.137 0.446 97 K N -2.400 118.083 120.400 0.140 0.000 2.097 97 K HA -0.339 4.094 4.320 0.188 0.000 0.206 97 K C 1.808 178.510 176.600 0.170 0.000 1.049 97 K CA 3.264 59.620 56.287 0.114 0.000 0.933 97 K CB -0.008 32.454 32.500 -0.063 0.000 0.717 97 K HN -0.586 7.677 8.250 0.035 0.008 0.442 98 R N -1.051 119.516 120.500 0.111 0.000 2.096 98 R HA -0.228 4.204 4.340 0.154 0.000 0.235 98 R C 2.287 178.569 176.300 -0.029 0.000 1.127 98 R CA 2.869 59.032 56.100 0.105 0.000 0.968 98 R CB -0.679 29.703 30.300 0.137 0.000 0.861 98 R HN -0.728 7.492 8.270 0.100 0.110 0.440 99 V N -1.708 117.988 119.914 -0.363 0.000 2.626 99 V HA -0.363 2.547 4.120 -2.016 0.000 0.252 99 V C 1.035 176.935 176.094 -0.324 0.000 1.067 99 V CA 4.147 65.775 62.300 -1.120 0.000 1.081 99 V CB -0.189 30.672 31.823 -1.603 0.000 0.686 99 V HN -0.580 7.391 8.190 -0.221 0.087 0.468 100 V N -2.595 117.396 119.914 0.129 0.000 2.535 100 V HA -0.322 3.915 4.120 0.194 0.000 0.246 100 V C 1.872 178.091 176.094 0.209 0.000 1.045 100 V CA 3.830 66.295 62.300 0.275 0.000 1.058 100 V CB -0.059 32.118 31.823 0.590 0.000 0.689 100 V HN -0.925 7.253 8.190 0.212 0.139 0.461 101 K N -2.018 118.501 120.400 0.199 0.000 2.296 101 K HA -0.192 4.264 4.320 0.227 0.000 0.200 101 K C 0.725 177.442 176.600 0.196 0.000 1.048 101 K CA 1.305 57.715 56.287 0.205 0.000 0.966 101 K CB -0.387 32.239 32.500 0.210 0.000 0.754 101 K HN -0.213 8.158 8.250 0.202 0.000 0.466 102 D N 0.958 121.482 120.400 0.207 0.000 2.372 102 D HA 0.081 4.861 4.640 0.234 0.000 0.243 102 D C -0.662 175.746 176.300 0.180 0.000 1.297 102 D CA -0.286 53.867 54.000 0.255 0.000 0.958 102 D CB 0.442 41.535 40.800 0.488 0.000 1.114 102 D HN -0.653 7.791 8.370 0.180 0.034 0.496 103 P HA -0.104 4.356 4.420 0.067 0.000 0.221 103 P C 0.163 177.468 177.300 0.008 0.000 1.150 103 P CA 1.398 64.539 63.100 0.068 0.000 0.800 103 P CB 0.367 32.099 31.700 0.053 0.000 0.787 104 N N -1.094 117.609 118.700 0.005 0.000 2.109 104 N HA -0.157 4.465 4.740 -0.197 0.000 0.188 104 N C 0.689 176.153 175.510 -0.076 0.000 1.034 104 N CA 2.231 55.218 53.050 -0.105 0.000 0.846 104 N CB 0.592 39.022 38.487 -0.095 0.000 1.010 104 N HN -0.284 8.133 8.380 0.105 0.026 0.425 105 G N -1.671 107.115 108.800 -0.024 0.000 2.528 105 G HA2 -0.410 3.691 3.960 0.002 0.000 0.262 105 G HA3 -0.410 3.500 3.960 -0.085 0.000 0.262 105 G C 0.493 175.275 174.900 -0.197 0.000 1.200 105 G CA 0.650 45.704 45.100 -0.077 0.000 0.951 105 G HN -0.585 7.740 8.290 0.057 0.000 0.566 106 M N 0.860 120.171 119.600 -0.482 0.000 2.549 106 M HA -0.266 4.037 4.480 -0.295 0.000 0.260 106 M C 0.956 177.059 176.300 -0.327 0.000 1.076 106 M CA 2.524 57.385 55.300 -0.732 0.000 1.090 106 M CB -0.919 30.477 32.600 -2.007 0.000 1.418 106 M HN 0.111 8.075 8.290 -0.543 0.000 0.486 107 S N 0.149 115.686 115.700 -0.273 0.000 2.383 107 S HA -0.390 3.972 4.470 -0.180 0.000 0.229 107 S C 1.295 175.812 174.600 -0.138 0.000 1.030 107 S CA 2.370 60.457 58.200 -0.188 0.000 1.002 107 S CB 0.050 63.138 63.200 -0.187 0.000 0.829 107 S HN -0.580 7.504 8.310 -0.281 0.058 0.467 108 A N -0.287 122.432 122.820 -0.168 0.000 1.902 108 A HA -0.121 4.098 4.320 -0.168 0.000 0.217 108 A C 0.696 178.195 177.584 -0.141 0.000 1.181 108 A CA 1.475 53.399 52.037 -0.189 0.000 0.623 108 A CB -0.179 18.688 19.000 -0.221 0.000 0.818 108 A HN -0.766 7.260 8.150 -0.183 0.013 0.443 109 W N -0.860 120.449 121.300 0.015 0.000 2.497 109 W HA 0.120 4.806 4.660 0.043 0.000 0.354 109 W C 0.383 176.918 176.519 0.026 0.000 1.111 109 W CA 0.036 57.408 57.345 0.045 0.000 1.510 109 W CB -1.887 27.646 29.460 0.122 0.000 1.466 109 W HN -0.568 7.589 8.180 0.109 0.089 0.409 110 V N 6.326 126.356 119.914 0.194 0.000 2.332 110 V HA -0.541 3.615 4.120 0.061 0.000 0.248 110 V C 1.187 177.346 176.094 0.109 0.000 1.055 110 V CA 4.284 66.648 62.300 0.106 0.000 1.038 110 V CB -0.043 31.827 31.823 0.079 0.000 0.651 110 V HN -0.346 7.946 8.190 0.171 0.000 0.450 111 A N -2.263 120.641 122.820 0.139 0.000 2.024 111 A HA -0.269 4.017 4.320 -0.056 0.000 0.220 111 A C 1.682 179.316 177.584 0.084 0.000 1.164 111 A CA 2.660 54.730 52.037 0.056 0.000 0.643 111 A CB -0.864 18.190 19.000 0.090 0.000 0.806 111 A HN -0.033 8.229 8.150 0.187 0.000 0.451 112 W N -0.460 120.781 121.300 -0.098 0.000 2.452 112 W HA -0.180 4.350 4.660 -0.217 0.000 0.313 112 W C 1.834 178.273 176.519 -0.135 0.000 1.176 112 W CA 1.290 58.527 57.345 -0.180 0.000 1.350 112 W CB 0.386 29.699 29.460 -0.245 0.000 1.148 112 W HN -0.532 7.687 8.180 0.315 0.150 0.498 113 V N -5.253 114.702 119.914 0.068 0.000 2.913 113 V HA -0.470 3.557 4.120 -0.155 0.000 0.260 113 V C 1.206 177.288 176.094 -0.019 0.000 1.098 113 V CA 3.674 65.928 62.300 -0.076 0.000 1.121 113 V CB -0.298 31.452 31.823 -0.121 0.000 0.714 113 V HN -0.446 7.808 8.190 0.107 0.000 0.487 114 K N -5.071 115.333 120.400 0.006 0.000 2.353 114 K HA -0.034 4.267 4.320 -0.032 0.000 0.195 114 K C -0.224 176.363 176.600 -0.022 0.000 1.031 114 K CA 0.443 56.713 56.287 -0.029 0.000 1.079 114 K CB 0.383 32.850 32.500 -0.055 0.000 0.857 114 K HN -0.216 8.013 8.250 0.036 0.042 0.535 115 H N -2.940 116.040 119.070 -0.150 0.000 3.230 115 H HA 0.211 4.648 4.556 -0.199 0.000 0.259 115 H C -1.003 174.316 175.328 -0.015 0.000 1.195 115 H CA 0.160 56.101 56.048 -0.177 0.000 1.112 115 H CB 2.321 31.868 29.762 -0.359 0.000 1.638 115 H HN -0.575 7.646 8.280 0.091 0.114 0.624 116 c N -1.877 116.779 118.600 0.093 0.000 3.343 116 c HA 0.211 4.952 4.570 0.146 -0.084 0.357 116 c C -0.690 173.497 174.090 0.162 0.000 1.965 116 c CA 0.788 57.214 56.329 0.160 0.000 1.798 116 c CB 1.713 44.342 42.510 0.199 0.000 2.074 116 c HN -0.132 8.160 8.230 0.104 0.000 0.575 117 K N 1.193 121.695 120.400 0.170 0.000 2.063 117 K HA -0.192 4.171 4.320 0.071 0.000 0.208 117 K C 1.669 178.264 176.600 -0.009 0.000 1.048 117 K CA 2.439 58.733 56.287 0.011 0.000 0.928 117 K CB -0.262 32.069 32.500 -0.282 0.000 0.713 117 K HN -0.123 8.317 8.250 0.317 0.000 0.442 118 G N -3.996 104.793 108.800 -0.019 0.000 2.576 118 G HA2 0.033 3.975 3.960 -0.029 0.000 0.210 118 G HA3 0.033 4.102 3.960 -0.037 -0.132 0.210 118 G C -1.386 173.500 174.900 -0.023 0.000 1.143 118 G CA 0.055 45.138 45.100 -0.028 0.000 0.819 118 G HN -0.360 7.835 8.290 -0.008 0.090 0.534 119 K N 1.968 122.351 120.400 -0.029 0.000 2.250 119 K HA 0.018 4.298 4.320 -0.066 0.000 0.285 119 K C -1.228 175.339 176.600 -0.055 0.000 1.097 119 K CA -0.512 55.733 56.287 -0.070 0.000 0.913 119 K CB -0.137 32.278 32.500 -0.143 0.000 1.179 119 K HN -0.207 8.034 8.250 -0.016 0.000 0.462 120 D N 7.529 127.902 120.400 -0.044 0.000 2.470 120 D HA -0.096 4.563 4.640 0.032 0.000 0.226 120 D C -1.003 175.224 176.300 -0.122 0.000 1.196 120 D CA 0.857 54.839 54.000 -0.030 0.000 0.979 120 D CB -0.710 40.080 40.800 -0.016 0.000 1.059 120 D HN 0.109 8.452 8.370 -0.045 0.000 0.515 121 L N 2.391 123.483 121.223 -0.218 0.000 2.307 121 L HA 0.299 4.471 4.340 -0.279 0.000 0.282 121 L C -0.449 175.975 176.870 -0.743 0.000 1.051 121 L CA -0.700 53.902 54.840 -0.396 0.000 0.804 121 L CB 1.988 43.808 42.059 -0.397 0.000 1.197 121 L HN -0.584 7.564 8.230 -0.137 0.000 0.431 122 S N 5.567 120.964 115.700 -0.506 0.000 2.552 122 S HA 0.102 4.206 4.470 -0.610 0.000 0.246 122 S C -0.469 173.900 174.600 -0.384 0.000 1.019 122 S CA 0.698 58.617 58.200 -0.469 0.000 1.045 122 S CB 0.010 63.092 63.200 -0.196 0.000 0.784 122 S HN 0.402 8.515 8.310 -0.329 0.000 0.453 123 K N -0.192 119.917 120.400 -0.485 0.000 2.553 123 K HA 0.188 4.456 4.320 -0.087 0.000 0.205 123 K C -0.440 176.143 176.600 -0.028 0.000 1.168 123 K CA -0.479 55.704 56.287 -0.173 0.000 1.043 123 K CB 0.427 32.856 32.500 -0.118 0.000 0.967 123 K HN -0.286 7.440 8.250 -0.739 0.081 0.585 124 Y N -1.488 118.822 120.300 0.017 0.000 2.911 124 Y HA -0.209 4.374 4.550 0.054 0.000 0.219 124 Y C 1.163 177.089 175.900 0.044 0.000 0.931 124 Y CA -1.197 56.926 58.100 0.038 0.000 0.952 124 Y CB -1.689 36.787 38.460 0.028 0.000 1.077 124 Y HN -0.757 6.991 8.280 -0.887 0.000 0.481 125 L N 0.638 122.085 121.223 0.374 0.000 2.456 125 L HA -0.239 4.172 4.340 0.118 0.000 0.224 125 L C 2.486 179.464 176.870 0.179 0.000 1.148 125 L CA 1.872 56.800 54.840 0.148 0.000 0.825 125 L CB -1.396 40.649 42.059 -0.023 0.000 0.937 125 L HN 0.228 8.571 8.230 0.187 0.000 0.450 126 A N -1.623 121.378 122.820 0.302 0.000 1.902 126 A HA -0.261 4.148 4.320 0.149 0.000 0.217 126 A C 0.453 178.102 177.584 0.107 0.000 1.181 126 A CA 2.135 54.282 52.037 0.183 0.000 0.623 126 A CB -0.524 18.590 19.000 0.189 0.000 0.818 126 A HN 0.019 8.461 8.150 0.576 0.054 0.443 127 S N -3.620 112.141 115.700 0.101 0.000 2.622 127 S HA 0.118 4.615 4.470 0.046 0.000 0.236 127 S C -0.509 174.123 174.600 0.053 0.000 0.956 127 S CA -0.245 57.991 58.200 0.059 0.000 0.971 127 S CB -0.431 62.796 63.200 0.046 0.000 0.782 127 S HN 0.219 8.609 8.310 0.134 0.000 0.468 128 C N 1.121 120.458 119.300 0.063 0.000 2.803 128 C HA 0.343 4.817 4.460 0.023 0.000 0.389 128 C C -1.322 173.680 174.990 0.021 0.000 1.433 128 C CA -0.421 58.620 59.018 0.038 0.000 1.714 128 C CB 2.741 30.514 27.740 0.054 0.000 2.106 128 C HN -0.588 7.486 8.230 0.082 0.206 0.480 129 N N -1.419 117.280 118.700 -0.001 0.000 1.302 129 N HA -0.376 4.348 4.740 -0.027 0.000 0.094 129 N C -1.357 174.151 175.510 -0.003 0.000 0.767 129 N CA 1.329 54.373 53.050 -0.011 0.000 0.827 129 N CB -1.236 37.248 38.487 -0.006 0.000 0.888 129 N HN -0.132 8.241 8.380 -0.012 0.000 0.726 130 L N 0.000 121.222 121.223 -0.002 0.000 2.949 130 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 130 L CA 0.000 54.841 54.840 0.002 0.000 0.813 130 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 130 L HN 0.000 8.228 8.230 -0.004 0.000 0.502