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 1str_1_D DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 4.320 4.320 0.000 0.000 0.244 13 A C 0.000 177.748 177.584 0.274 0.000 1.274 13 A CA 0.000 52.275 52.037 0.397 0.000 0.836 13 A CB 0.000 19.120 19.000 0.201 0.000 0.831 14 E N 0.643 120.967 120.200 0.207 0.000 3.654 14 E HA -0.594 3.756 4.350 0.000 0.000 0.492 14 E C 1.269 177.823 176.600 -0.076 0.000 1.685 14 E CA 2.500 58.964 56.400 0.107 0.000 1.260 14 E CB -0.616 29.166 29.700 0.137 0.000 1.125 14 E HN 0.745 9.260 8.360 0.258 0.000 0.368 15 A N -0.470 122.328 122.820 -0.037 0.000 2.194 15 A HA -0.196 4.124 4.320 0.000 0.000 0.220 15 A C 2.130 179.627 177.584 -0.144 0.000 1.162 15 A CA 1.924 53.901 52.037 -0.100 0.000 0.674 15 A CB -0.760 18.218 19.000 -0.036 0.000 0.789 15 A HN 0.277 8.442 8.150 0.026 0.000 0.470 16 G N -1.632 107.096 108.800 -0.119 0.000 2.527 16 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 16 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 16 G C 0.661 175.492 174.900 -0.115 0.000 1.117 16 G CA 1.463 46.535 45.100 -0.046 0.000 0.759 16 G HN 0.159 8.324 8.290 -0.077 0.078 0.556 17 I N 0.120 120.444 120.570 -0.411 0.000 2.315 17 I HA -0.372 3.798 4.170 0.000 0.000 0.248 17 I C 0.079 176.174 176.117 -0.035 0.000 1.117 17 I CA 2.884 63.996 61.300 -0.313 0.000 1.404 17 I CB 0.000 37.603 38.000 -0.662 0.000 1.071 17 I HN -0.599 7.233 8.210 -0.526 0.063 0.419 18 T N 1.893 116.347 114.554 -0.166 0.000 2.867 18 T HA -0.139 4.211 4.350 0.000 0.000 0.297 18 T C -0.283 174.322 174.700 -0.157 0.000 0.989 18 T CA 2.577 64.576 62.100 -0.169 0.000 1.159 18 T CB -0.590 68.178 68.868 -0.167 0.000 0.928 18 T HN -0.372 7.617 8.240 -0.205 0.128 0.538 19 G N 5.039 113.710 108.800 -0.216 0.000 2.350 19 G HA2 -0.146 3.814 3.960 0.000 0.000 0.276 19 G HA3 -0.146 3.814 3.960 0.000 0.000 0.276 19 G C -3.240 171.417 174.900 -0.405 0.000 1.313 19 G CA 0.572 45.473 45.100 -0.330 0.000 0.903 19 G HN -0.157 7.992 8.290 -0.234 0.000 0.490 20 T N 1.624 115.870 114.554 -0.513 0.000 2.770 20 T HA 0.718 5.068 4.350 0.000 0.000 0.283 20 T C -1.100 173.194 174.700 -0.676 0.000 0.988 20 T CA -0.247 61.553 62.100 -0.499 0.000 0.957 20 T CB 0.778 69.419 68.868 -0.378 0.000 0.930 20 T HN -0.115 7.817 8.240 -0.514 0.000 0.443 21 W N 5.376 126.394 121.300 -0.471 0.000 2.799 21 W HA 0.499 5.159 4.660 0.000 0.000 0.349 21 W C -1.723 174.563 176.519 -0.389 0.000 1.100 21 W CA -1.941 55.265 57.345 -0.232 0.000 1.174 21 W CB 3.798 33.331 29.460 0.121 0.000 1.427 21 W HN 0.828 8.887 8.180 -0.201 0.000 0.547 22 Y N -1.861 118.754 120.300 0.525 0.000 2.442 22 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 22 Y C -1.264 174.817 175.900 0.302 0.000 0.976 22 Y CA -1.607 56.703 58.100 0.350 0.000 1.040 22 Y CB 2.848 41.410 38.460 0.171 0.000 1.228 22 Y HN 0.936 9.580 8.280 0.608 0.000 0.451 23 N N 2.231 121.072 118.700 0.235 0.000 2.448 23 N HA 0.381 5.121 4.740 0.000 0.000 0.274 23 N C 1.701 177.225 175.510 0.022 0.000 1.239 23 N CA -1.746 51.206 53.050 -0.163 0.000 0.982 23 N CB 0.958 39.142 38.487 -0.505 0.000 1.199 23 N HN -0.135 8.415 8.380 0.282 0.000 0.576 24 Q N -1.502 118.284 119.800 -0.024 0.000 2.508 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.214 24 Q C 0.275 176.294 176.000 0.033 0.000 0.979 24 Q CA 2.196 58.013 55.803 0.023 0.000 0.911 24 Q CB -0.918 27.830 28.738 0.016 0.000 0.969 24 Q HN 0.370 8.582 8.270 -0.097 0.000 0.504 25 L N -3.541 117.708 121.223 0.043 0.000 2.728 25 L HA 0.272 4.612 4.340 0.000 0.000 0.238 25 L C 0.156 177.064 176.870 0.065 0.000 1.143 25 L CA -0.560 54.310 54.840 0.051 0.000 0.937 25 L CB 0.099 42.194 42.059 0.059 0.000 1.225 25 L HN -0.477 8.019 8.230 0.039 -0.242 0.507 26 G N -2.200 106.652 108.800 0.087 0.000 2.176 26 G HA2 -0.401 3.559 3.960 0.000 0.000 0.253 26 G HA3 -0.401 3.559 3.960 0.000 0.000 0.253 26 G C -0.206 174.780 174.900 0.143 0.000 0.979 26 G CA 0.082 45.246 45.100 0.106 0.000 0.641 26 G HN -0.303 8.028 8.290 0.095 0.016 0.530 27 S N 2.691 118.462 115.700 0.118 0.000 2.562 27 S HA 0.098 4.568 4.470 0.000 0.000 0.281 27 S C -0.657 173.955 174.600 0.020 0.000 1.333 27 S CA 1.458 59.664 58.200 0.011 0.000 1.052 27 S CB 0.778 63.968 63.200 -0.017 0.000 0.884 27 S HN -0.527 8.047 8.310 0.122 -0.192 0.506 28 T N 5.230 119.720 114.554 -0.106 0.000 2.855 28 T HA 0.700 5.050 4.350 0.000 0.000 0.281 28 T C -2.025 172.573 174.700 -0.170 0.000 1.007 28 T CA -0.401 61.644 62.100 -0.092 0.000 1.009 28 T CB 1.688 70.527 68.868 -0.048 0.000 0.983 28 T HN 0.473 8.603 8.240 -0.183 0.000 0.455 29 F N 6.301 126.081 119.950 -0.284 0.000 2.499 29 F HA 0.784 5.311 4.527 0.000 0.000 0.333 29 F C -2.937 172.709 175.800 -0.257 0.000 1.138 29 F CA -2.152 55.668 58.000 -0.300 0.000 0.945 29 F CB 2.723 41.488 39.000 -0.392 0.000 1.181 29 F HN 0.677 8.962 8.300 -0.025 0.000 0.435 30 I N 8.568 128.828 120.570 -0.517 0.000 2.339 30 I HA 0.661 4.831 4.170 0.000 0.000 0.290 30 I C -1.650 174.057 176.117 -0.683 0.000 0.994 30 I CA -0.886 60.106 61.300 -0.513 0.000 1.191 30 I CB 0.775 38.600 38.000 -0.293 0.000 1.343 30 I HN 0.544 8.531 8.210 -0.372 0.000 0.458 31 V N 2.887 122.368 119.914 -0.723 0.000 2.962 31 V HA 0.797 4.917 4.120 0.000 0.000 0.313 31 V C -1.438 174.422 176.094 -0.390 0.000 1.099 31 V CA -2.697 59.211 62.300 -0.652 0.000 0.971 31 V CB 3.084 34.409 31.823 -0.830 0.000 1.028 31 V HN 0.546 8.380 8.190 -0.592 0.000 0.430 32 T N 4.925 119.301 114.554 -0.296 0.000 2.786 32 T HA 0.592 4.942 4.350 0.000 0.000 0.283 32 T C -1.711 172.873 174.700 -0.193 0.000 0.992 32 T CA -0.861 61.115 62.100 -0.206 0.000 0.954 32 T CB 1.897 70.680 68.868 -0.142 0.000 0.934 32 T HN 0.734 8.799 8.240 -0.291 0.000 0.440 33 A N 7.361 130.057 122.820 -0.205 0.000 2.260 33 A HA 0.686 5.006 4.320 0.000 0.000 0.314 33 A C -0.754 176.825 177.584 -0.008 0.000 1.257 33 A CA -1.949 49.964 52.037 -0.207 0.000 0.871 33 A CB 1.199 19.876 19.000 -0.538 0.000 1.166 33 A HN 0.362 8.388 8.150 -0.206 0.000 0.522 34 G N 1.409 110.283 108.800 0.123 0.000 2.432 34 G HA2 0.098 4.058 3.960 0.000 0.000 0.257 34 G HA3 0.098 4.058 3.960 0.000 0.000 0.257 34 G C 0.398 175.401 174.900 0.171 0.000 1.238 34 G CA -0.858 44.310 45.100 0.114 0.000 0.838 34 G HN 0.281 8.554 8.290 0.150 0.107 0.547 35 A N 4.357 127.232 122.820 0.091 0.000 1.997 35 A HA -0.262 4.058 4.320 0.000 0.000 0.221 35 A C 0.600 178.195 177.584 0.018 0.000 1.172 35 A CA 2.748 54.828 52.037 0.072 0.000 0.645 35 A CB -0.546 18.474 19.000 0.033 0.000 0.813 35 A HN 0.587 8.771 8.150 0.057 0.000 0.454 36 D N -3.744 116.652 120.400 -0.007 0.000 2.358 36 D HA 0.031 4.671 4.640 0.000 0.000 0.224 36 D C 0.022 176.234 176.300 -0.147 0.000 1.123 36 D CA -0.164 53.796 54.000 -0.067 0.000 0.833 36 D CB 0.350 41.129 40.800 -0.036 0.000 0.946 36 D HN -0.225 8.123 8.370 0.020 0.034 0.505 37 G N -1.707 106.952 108.800 -0.236 0.000 2.211 37 G HA2 -0.309 3.651 3.960 0.000 0.000 0.201 37 G HA3 -0.309 3.651 3.960 0.000 0.000 0.201 37 G C -2.175 172.729 174.900 0.006 0.000 0.997 37 G CA 0.085 44.945 45.100 -0.400 0.000 0.652 37 G HN 0.015 8.182 8.290 -0.112 0.055 0.500 38 A N -0.808 122.090 122.820 0.130 0.000 2.322 38 A HA 0.700 5.020 4.320 0.000 0.000 0.269 38 A C -1.779 175.923 177.584 0.197 0.000 1.094 38 A CA -0.352 51.772 52.037 0.145 0.000 0.807 38 A CB 1.224 20.267 19.000 0.072 0.000 1.047 38 A HN -0.474 7.740 8.150 0.106 0.000 0.487 39 L N 1.306 122.601 121.223 0.121 0.000 2.409 39 L HA 0.656 4.996 4.340 0.000 0.000 0.272 39 L C -1.517 175.343 176.870 -0.017 0.000 0.980 39 L CA -0.657 54.197 54.840 0.022 0.000 0.826 39 L CB 3.348 45.440 42.059 0.053 0.000 1.268 39 L HN -0.112 8.187 8.230 0.114 0.000 0.407 40 T N 1.032 115.531 114.554 -0.091 0.000 2.916 40 T HA 0.772 5.122 4.350 0.000 0.000 0.305 40 T C -1.593 173.007 174.700 -0.166 0.000 1.119 40 T CA -2.001 60.045 62.100 -0.090 0.000 1.008 40 T CB 3.574 72.406 68.868 -0.059 0.000 1.129 40 T HN 0.337 8.496 8.240 -0.135 0.000 0.480 41 G N 0.867 109.582 108.800 -0.142 0.000 2.360 41 G HA2 0.385 4.345 3.960 0.000 0.000 0.276 41 G HA3 0.385 4.345 3.960 0.000 0.000 0.276 41 G C -2.836 172.000 174.900 -0.107 0.000 1.256 41 G CA 1.147 46.135 45.100 -0.188 0.000 0.890 41 G HN -0.382 7.855 8.290 -0.088 0.000 0.486 42 T N -3.220 111.270 114.554 -0.106 0.000 2.906 42 T HA 0.895 5.245 4.350 0.000 0.000 0.295 42 T C -2.620 172.138 174.700 0.096 0.000 1.061 42 T CA -2.132 59.974 62.100 0.011 0.000 1.000 42 T CB 3.527 72.392 68.868 -0.005 0.000 1.103 42 T HN -0.014 8.109 8.240 -0.194 0.000 0.486 43 Y N 1.801 122.164 120.300 0.106 0.000 2.425 43 Y HA 0.703 5.253 4.550 0.000 0.000 0.344 43 Y C -2.911 173.164 175.900 0.291 0.000 0.969 43 Y CA -1.959 56.261 58.100 0.201 0.000 1.052 43 Y CB 3.560 42.159 38.460 0.231 0.000 1.215 43 Y HN 0.660 9.136 8.280 0.327 0.000 0.451 44 E N 3.546 123.789 120.200 0.072 0.000 2.343 44 E HA 0.499 4.849 4.350 0.000 0.000 0.278 44 E C -0.889 175.747 176.600 0.061 0.000 0.910 44 E CA -2.113 54.410 56.400 0.206 0.000 0.757 44 E CB 3.949 33.714 29.700 0.108 0.000 1.218 44 E HN 0.486 8.644 8.360 -0.337 0.000 0.435 45 S N 2.614 118.451 115.700 0.229 0.000 2.606 45 S HA 0.011 4.481 4.470 0.000 0.000 0.257 45 S C 0.363 175.016 174.600 0.088 0.000 1.327 45 S CA 0.787 59.087 58.200 0.166 0.000 0.984 45 S CB 0.360 63.664 63.200 0.174 0.000 0.941 45 S HN -0.116 8.401 8.310 0.345 0.000 0.576 46 A N -0.396 122.469 122.820 0.075 0.000 2.325 46 A HA -0.093 4.227 4.320 0.000 0.000 0.260 46 A C 0.960 178.571 177.584 0.045 0.000 1.133 46 A CA 0.627 52.697 52.037 0.056 0.000 0.801 46 A CB 0.261 19.289 19.000 0.047 0.000 1.092 46 A HN 0.239 8.438 8.150 0.082 0.000 0.504 47 V N -4.023 115.909 119.914 0.030 0.000 0.466 47 V HA -0.333 3.787 4.120 0.000 0.000 0.092 47 V C 0.792 176.897 176.094 0.018 0.000 2.464 47 V CA 1.846 64.158 62.300 0.019 0.000 3.676 47 V CB -1.216 30.618 31.823 0.018 0.000 0.954 47 V HN 0.631 8.838 8.190 0.027 0.000 1.001 48 G N 0.128 108.945 108.800 0.028 0.000 2.168 48 G HA2 -0.430 3.530 3.960 0.000 0.000 0.257 48 G HA3 -0.430 3.530 3.960 0.000 0.000 0.257 48 G C -0.557 174.343 174.900 -0.001 0.000 0.997 48 G CA 0.320 45.433 45.100 0.022 0.000 0.708 48 G HN 0.228 8.472 8.290 0.040 0.069 0.520 49 N N -1.313 117.378 118.700 -0.014 0.000 2.458 49 N HA -0.135 4.605 4.740 0.000 0.000 0.258 49 N C 0.249 175.716 175.510 -0.073 0.000 1.219 49 N CA -1.223 51.800 53.050 -0.044 0.000 0.902 49 N CB 0.284 38.738 38.487 -0.055 0.000 1.076 49 N HN -0.404 7.934 8.380 -0.004 0.040 0.455 50 A N 1.275 124.041 122.820 -0.089 0.000 3.078 50 A HA -0.232 4.088 4.320 0.000 0.000 0.258 50 A C -1.212 176.248 177.584 -0.206 0.000 1.971 50 A CA 1.254 53.224 52.037 -0.111 0.000 1.524 50 A CB -1.800 17.153 19.000 -0.079 0.000 0.871 50 A HN 0.601 8.706 8.150 -0.074 0.000 0.609 51 E N -2.520 117.538 120.200 -0.237 0.000 2.268 51 E HA -0.071 4.279 4.350 0.000 0.000 0.204 51 E C -1.706 174.743 176.600 -0.252 0.000 1.164 51 E CA 0.894 57.086 56.400 -0.348 0.000 0.474 51 E CB -0.026 29.215 29.700 -0.765 0.000 0.868 51 E HN 0.163 8.340 8.360 -0.155 0.090 0.444 52 S N -2.482 113.153 115.700 -0.107 0.000 2.847 52 S HA 0.161 4.631 4.470 0.000 0.000 0.254 52 S C -0.333 174.360 174.600 0.155 0.000 1.039 52 S CA -0.421 57.851 58.200 0.119 0.000 1.113 52 S CB 1.373 64.638 63.200 0.107 0.000 1.092 52 S HN -0.242 8.010 8.310 -0.097 0.000 0.620 53 R N 1.433 121.868 120.500 -0.108 0.000 2.407 53 R HA 0.441 4.781 4.340 0.000 0.000 0.303 53 R C -1.474 174.638 176.300 -0.312 0.000 0.981 53 R CA -0.386 55.694 56.100 -0.033 0.000 0.905 53 R CB 1.620 31.897 30.300 -0.038 0.000 1.099 53 R HN -0.625 7.431 8.270 -0.233 0.074 0.459 54 Y N -0.104 120.306 120.300 0.185 0.000 2.512 54 Y HA 0.213 4.763 4.550 0.000 0.000 0.348 54 Y C -0.868 175.071 175.900 0.065 0.000 0.990 54 Y CA -1.556 56.620 58.100 0.126 0.000 1.033 54 Y CB 3.473 42.002 38.460 0.115 0.000 1.259 54 Y HN 0.492 9.007 8.280 0.392 0.000 0.461 55 V N 1.858 121.864 119.914 0.153 0.000 2.686 55 V HA 0.401 4.521 4.120 0.000 0.000 0.295 55 V C -1.140 174.990 176.094 0.059 0.000 1.055 55 V CA 1.051 63.397 62.300 0.077 0.000 1.050 55 V CB -0.406 31.446 31.823 0.048 0.000 0.984 55 V HN 0.762 9.053 8.190 0.168 0.000 0.482 56 L N 2.936 124.189 121.223 0.049 0.000 2.371 56 L HA 0.956 5.296 4.340 0.000 0.000 0.262 56 L C -1.825 175.081 176.870 0.060 0.000 1.006 56 L CA -1.355 53.530 54.840 0.075 0.000 0.818 56 L CB 3.255 45.379 42.059 0.108 0.000 1.354 56 L HN -0.073 8.174 8.230 0.029 0.000 0.415 57 T N 1.185 115.803 114.554 0.106 0.000 2.900 57 T HA 0.758 5.108 4.350 0.000 0.000 0.303 57 T C -1.738 173.063 174.700 0.168 0.000 1.142 57 T CA -1.190 60.965 62.100 0.092 0.000 1.007 57 T CB 3.279 72.185 68.868 0.063 0.000 1.156 57 T HN -0.049 8.283 8.240 0.152 0.000 0.490 58 G N 1.935 110.831 108.800 0.160 0.000 2.490 58 G HA2 0.664 4.624 3.960 0.000 0.000 0.308 58 G HA3 0.664 4.624 3.960 0.000 0.000 0.308 58 G C -2.989 172.018 174.900 0.178 0.000 1.286 58 G CA 0.774 46.001 45.100 0.211 0.000 0.825 58 G HN 0.052 8.410 8.290 0.113 0.000 0.479 59 R N -2.861 117.763 120.500 0.207 0.000 2.774 59 R HA 1.005 5.345 4.340 0.000 0.000 0.272 59 R C -2.056 174.413 176.300 0.282 0.000 1.000 59 R CA -2.172 54.044 56.100 0.194 0.000 0.906 59 R CB 4.798 35.158 30.300 0.099 0.000 1.227 59 R HN 0.036 8.450 8.270 0.240 0.000 0.468 60 Y N -2.757 117.578 120.300 0.058 0.000 2.625 60 Y HA 0.534 5.084 4.550 0.000 0.000 0.338 60 Y C -2.208 173.719 175.900 0.046 0.000 1.123 60 Y CA -2.291 55.845 58.100 0.060 0.000 1.046 60 Y CB 2.212 40.698 38.460 0.043 0.000 1.299 60 Y HN 0.114 8.447 8.280 0.089 0.000 0.464 61 D N 1.223 121.628 120.400 0.008 0.000 2.338 61 D HA -0.001 4.639 4.640 0.000 0.000 0.255 61 D C 0.103 176.262 176.300 -0.235 0.000 1.237 61 D CA -0.444 53.495 54.000 -0.103 0.000 0.883 61 D CB 0.297 41.117 40.800 0.033 0.000 1.087 61 D HN -0.156 8.335 8.370 0.202 0.000 0.485 62 S N 4.893 120.338 115.700 -0.425 0.000 2.561 62 S HA -0.053 4.417 4.470 0.000 0.000 0.225 62 S C 0.053 174.610 174.600 -0.072 0.000 0.977 62 S CA 0.625 58.622 58.200 -0.338 0.000 0.926 62 S CB 0.487 63.463 63.200 -0.374 0.000 0.769 62 S HN 0.298 8.365 8.310 -0.406 0.000 0.533 63 A N 2.631 125.426 122.820 -0.041 0.000 3.216 63 A HA 0.335 4.655 4.320 0.000 0.000 0.321 63 A C -2.634 174.967 177.584 0.029 0.000 1.042 63 A CA -1.762 50.277 52.037 0.004 0.000 0.838 63 A CB 0.252 19.246 19.000 -0.011 0.000 1.136 63 A HN -0.505 7.791 8.150 -0.066 -0.186 0.483 64 P HA 0.007 4.427 4.420 0.000 0.000 0.272 64 P C -1.211 176.124 177.300 0.058 0.000 1.240 64 P CA -0.305 62.840 63.100 0.074 0.000 0.791 64 P CB 1.029 32.800 31.700 0.118 0.000 0.978 65 A N 0.787 123.639 122.820 0.053 0.000 2.483 65 A HA -0.027 4.293 4.320 0.000 0.000 0.238 65 A C 0.710 178.320 177.584 0.044 0.000 1.070 65 A CA 0.111 52.173 52.037 0.041 0.000 0.770 65 A CB 0.534 19.555 19.000 0.036 0.000 1.008 65 A HN 0.224 8.409 8.150 0.058 0.000 0.497 66 T N -2.510 112.065 114.554 0.036 0.000 3.113 66 T HA -0.036 4.314 4.350 0.000 0.000 0.256 66 T C -0.550 174.169 174.700 0.031 0.000 1.131 66 T CA 0.350 62.471 62.100 0.035 0.000 1.074 66 T CB -0.325 68.560 68.868 0.029 0.000 0.944 66 T HN 0.212 8.471 8.240 0.031 0.000 0.516 67 D N 0.683 121.099 120.400 0.028 0.000 2.398 67 D HA -0.009 4.631 4.640 0.000 0.000 0.264 67 D C 1.689 178.005 176.300 0.026 0.000 1.263 67 D CA -1.206 52.809 54.000 0.024 0.000 1.037 67 D CB 0.328 41.140 40.800 0.021 0.000 1.101 67 D HN -0.390 7.936 8.370 0.029 0.062 0.551 68 G N -4.056 104.757 108.800 0.021 0.000 3.186 68 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 68 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 68 G C -0.203 174.708 174.900 0.020 0.000 1.222 68 G CA -0.050 45.062 45.100 0.020 0.000 0.921 68 G HN 0.149 8.451 8.290 0.019 0.000 0.504 69 S N 1.642 117.359 115.700 0.027 0.000 2.572 69 S HA -0.051 4.419 4.470 0.000 0.000 0.279 69 S C 0.507 175.129 174.600 0.037 0.000 1.341 69 S CA 0.555 58.773 58.200 0.031 0.000 1.043 69 S CB 0.939 64.162 63.200 0.038 0.000 0.887 69 S HN -0.857 7.538 8.310 0.030 -0.067 0.516 70 G N 1.286 110.104 108.800 0.031 0.000 2.634 70 G HA2 0.055 4.015 3.960 0.000 0.000 0.255 70 G HA3 0.055 4.015 3.960 0.000 0.000 0.255 70 G C -0.970 173.989 174.900 0.099 0.000 1.205 70 G CA -0.404 44.716 45.100 0.033 0.000 0.884 70 G HN -0.039 8.266 8.290 0.025 0.000 0.549 71 T N 3.743 118.401 114.554 0.174 0.000 2.738 71 T HA 0.166 4.516 4.350 0.000 0.000 0.298 71 T C -0.552 174.281 174.700 0.223 0.000 0.962 71 T CA -0.048 62.197 62.100 0.241 0.000 0.972 71 T CB 0.462 69.563 68.868 0.390 0.000 0.928 71 T HN 0.052 8.397 8.240 0.175 0.000 0.474 72 A N 8.230 131.153 122.820 0.172 0.000 2.477 72 A HA 0.620 4.940 4.320 0.000 0.000 0.246 72 A C -1.820 175.884 177.584 0.199 0.000 1.078 72 A CA 0.490 52.619 52.037 0.153 0.000 0.770 72 A CB 0.389 19.453 19.000 0.105 0.000 1.011 72 A HN 0.697 8.936 8.150 0.150 0.000 0.494 73 L N -2.716 118.626 121.223 0.198 0.000 2.720 73 L HA 1.086 5.426 4.340 0.000 0.000 0.261 73 L C -1.605 175.399 176.870 0.224 0.000 1.046 73 L CA -1.476 53.512 54.840 0.246 0.000 0.886 73 L CB 2.922 45.148 42.059 0.277 0.000 1.493 73 L HN 0.388 8.719 8.230 0.169 0.000 0.407 74 G N -3.089 105.878 108.800 0.278 0.000 2.632 74 G HA2 0.678 4.638 3.960 0.000 0.000 0.292 74 G HA3 0.678 4.638 3.960 0.000 0.000 0.292 74 G C -3.407 171.705 174.900 0.354 0.000 1.465 74 G CA 0.968 46.188 45.100 0.200 0.000 0.824 74 G HN 0.088 8.569 8.290 0.317 0.000 0.509 75 W N -2.402 118.959 121.300 0.102 0.000 3.066 75 W HA 0.764 5.424 4.660 0.000 0.000 0.330 75 W C -2.677 173.928 176.519 0.143 0.000 1.253 75 W CA -1.554 55.840 57.345 0.082 0.000 1.187 75 W CB 1.448 30.923 29.460 0.024 0.000 1.434 75 W HN 0.130 8.211 8.180 -0.165 0.000 0.572 76 T N 0.755 115.473 114.554 0.274 0.000 2.887 76 T HA 0.736 5.086 4.350 0.000 0.000 0.288 76 T C -1.919 172.857 174.700 0.127 0.000 1.021 76 T CA -0.525 61.657 62.100 0.137 0.000 1.000 76 T CB 2.587 71.484 68.868 0.047 0.000 1.034 76 T HN 0.406 8.842 8.240 0.327 0.000 0.467 77 V N 3.027 122.901 119.914 -0.066 0.000 2.525 77 V HA 0.577 4.697 4.120 0.000 0.000 0.299 77 V C -1.931 173.776 176.094 -0.645 0.000 1.034 77 V CA -0.739 61.338 62.300 -0.371 0.000 0.863 77 V CB 2.834 34.178 31.823 -0.798 0.000 0.999 77 V HN 0.473 8.604 8.190 -0.097 0.000 0.423 78 A N 5.579 128.152 122.820 -0.411 0.000 2.301 78 A HA 0.531 4.851 4.320 0.000 0.000 0.298 78 A C 0.136 177.511 177.584 -0.348 0.000 1.185 78 A CA -1.899 49.951 52.037 -0.312 0.000 0.830 78 A CB 1.235 20.179 19.000 -0.093 0.000 1.112 78 A HN 0.542 8.543 8.150 -0.249 0.000 0.508 79 W N 5.082 126.323 121.300 -0.098 0.000 1.564 79 W HA -0.108 4.552 4.660 0.000 0.000 0.448 79 W C -1.371 175.156 176.519 0.013 0.000 0.601 79 W CA -1.258 55.942 57.345 -0.241 0.000 2.326 79 W CB -0.843 28.421 29.460 -0.327 0.000 1.355 79 W HN 0.712 8.828 8.180 -0.108 0.000 0.382 80 K N 0.789 121.406 120.400 0.362 0.000 2.507 80 K HA 0.529 4.849 4.320 0.000 0.000 0.251 80 K C -1.998 174.802 176.600 0.334 0.000 0.943 80 K CA -0.809 55.667 56.287 0.314 0.000 0.794 80 K CB 2.482 35.057 32.500 0.124 0.000 1.188 80 K HN -0.364 7.989 8.250 0.315 0.086 0.428 81 N N 5.518 124.357 118.700 0.231 0.000 3.439 81 N HA 0.271 5.011 4.740 0.000 0.000 0.343 81 N C -0.638 174.897 175.510 0.042 0.000 1.597 81 N CA -1.047 52.038 53.050 0.059 0.000 0.733 81 N CB 0.781 39.150 38.487 -0.197 0.000 1.973 81 N HN 0.608 9.142 8.380 0.256 0.000 0.646 82 N N -1.495 117.199 118.700 -0.010 0.000 2.494 82 N HA 0.020 4.760 4.740 0.000 0.000 0.182 82 N C 0.112 175.354 175.510 -0.448 0.000 1.076 82 N CA 1.845 54.733 53.050 -0.269 0.000 0.908 82 N CB 0.074 38.264 38.487 -0.495 0.000 0.967 82 N HN 0.234 8.657 8.380 0.071 0.000 0.449 83 Y N -2.282 118.011 120.300 -0.012 0.000 2.539 83 Y HA 0.062 4.612 4.550 0.000 0.000 0.284 83 Y C 0.196 176.117 175.900 0.035 0.000 1.134 83 Y CA 1.654 59.758 58.100 0.007 0.000 1.251 83 Y CB 1.442 39.900 38.460 -0.004 0.000 1.260 83 Y HN -0.496 8.166 8.280 0.267 -0.221 0.528 84 R N -2.641 117.997 120.500 0.230 0.000 2.795 84 R HA 0.357 4.697 4.340 0.000 0.000 0.275 84 R C -2.745 173.655 176.300 0.167 0.000 0.981 84 R CA -1.188 55.024 56.100 0.187 0.000 0.917 84 R CB 3.776 34.216 30.300 0.233 0.000 1.202 84 R HN 0.092 8.892 8.270 0.261 -0.373 0.469 85 N N 1.427 120.159 118.700 0.053 0.000 2.577 85 N HA 0.247 4.987 4.740 0.000 0.000 0.275 85 N C -0.897 174.471 175.510 -0.236 0.000 1.091 85 N CA 0.003 52.998 53.050 -0.092 0.000 0.843 85 N CB 0.717 39.065 38.487 -0.232 0.000 1.295 85 N HN 0.175 8.578 8.380 0.038 0.000 0.530 86 A N 2.284 125.051 122.820 -0.089 0.000 2.302 86 A HA 0.081 4.401 4.320 0.000 0.000 0.219 86 A C 0.636 178.223 177.584 0.005 0.000 1.243 86 A CA -0.275 51.734 52.037 -0.046 0.000 0.856 86 A CB 0.412 19.393 19.000 -0.032 0.000 0.893 86 A HN 0.766 8.942 8.150 0.043 0.000 0.491 87 H N -1.045 118.080 119.070 0.092 0.000 2.445 87 H HA -0.461 4.095 4.556 0.000 0.000 0.322 87 H C -1.701 173.666 175.328 0.066 0.000 1.053 87 H CA 0.983 57.072 56.048 0.069 0.000 1.109 87 H CB -2.854 26.933 29.762 0.041 0.000 1.546 87 H HN -0.106 8.129 8.280 -0.425 -0.210 0.397 88 S N -4.657 111.148 115.700 0.176 0.000 2.596 88 S HA 0.856 5.326 4.470 0.000 0.000 0.270 88 S C -2.654 172.091 174.600 0.242 0.000 1.155 88 S CA -0.689 57.625 58.200 0.189 0.000 0.827 88 S CB 4.305 67.601 63.200 0.161 0.000 1.130 88 S HN -0.278 8.136 8.310 0.173 0.000 0.467 89 A N -1.763 121.153 122.820 0.160 0.000 2.520 89 A HA 0.700 5.020 4.320 0.000 0.000 0.298 89 A C -2.471 175.104 177.584 -0.014 0.000 1.051 89 A CA -0.324 51.695 52.037 -0.031 0.000 0.690 89 A CB 3.387 22.352 19.000 -0.059 0.000 1.281 89 A HN 0.291 8.520 8.150 0.132 0.000 0.402 90 T N 3.682 118.150 114.554 -0.142 0.000 2.829 90 T HA 0.752 5.102 4.350 0.000 0.000 0.280 90 T C -1.209 173.297 174.700 -0.322 0.000 0.999 90 T CA -0.950 60.983 62.100 -0.279 0.000 0.983 90 T CB 2.000 70.540 68.868 -0.548 0.000 0.968 90 T HN 0.424 8.451 8.240 -0.355 0.000 0.446 91 T N 1.235 115.598 114.554 -0.318 0.000 2.807 91 T HA 0.764 5.114 4.350 0.000 0.000 0.279 91 T C -1.275 173.257 174.700 -0.280 0.000 0.993 91 T CA -2.512 59.476 62.100 -0.187 0.000 0.970 91 T CB 1.748 70.557 68.868 -0.098 0.000 0.950 91 T HN 0.308 8.367 8.240 -0.301 0.000 0.441 92 W N 3.620 124.562 121.300 -0.597 0.000 2.573 92 W HA 0.590 5.250 4.660 0.000 0.000 0.326 92 W C -1.515 174.708 176.519 -0.494 0.000 1.049 92 W CA -1.572 55.403 57.345 -0.618 0.000 1.220 92 W CB 3.056 31.739 29.460 -1.295 0.000 1.373 92 W HN 0.705 8.737 8.180 -0.246 0.000 0.507 93 S N 1.170 116.843 115.700 -0.045 0.000 2.532 93 S HA 0.771 5.241 4.470 0.000 0.000 0.299 93 S C -1.359 173.269 174.600 0.046 0.000 1.105 93 S CA -1.600 56.596 58.200 -0.007 0.000 1.018 93 S CB 1.386 64.585 63.200 -0.003 0.000 1.021 93 S HN 0.441 8.756 8.310 0.008 0.000 0.483 94 G N 3.552 112.402 108.800 0.083 0.000 2.450 94 G HA2 0.582 4.542 3.960 0.000 0.000 0.273 94 G HA3 0.582 4.542 3.960 0.000 0.000 0.273 94 G C -3.484 171.491 174.900 0.125 0.000 1.221 94 G CA 0.871 46.036 45.100 0.107 0.000 0.900 94 G HN 0.465 8.812 8.290 0.094 0.000 0.483 95 Q N -2.891 116.988 119.800 0.132 0.000 2.353 95 Q HA 0.628 4.968 4.340 0.000 0.000 0.275 95 Q C -2.452 173.628 176.000 0.134 0.000 1.029 95 Q CA -1.813 54.073 55.803 0.138 0.000 0.848 95 Q CB 4.347 33.143 28.738 0.097 0.000 1.390 95 Q HN 0.265 8.613 8.270 0.131 0.000 0.401 96 Y N 3.632 123.960 120.300 0.046 0.000 2.304 96 Y HA 0.442 4.992 4.550 0.000 0.000 0.328 96 Y C -2.408 173.527 175.900 0.059 0.000 1.123 96 Y CA -0.512 57.597 58.100 0.015 0.000 1.218 96 Y CB 1.357 39.810 38.460 -0.011 0.000 1.207 96 Y HN 0.208 8.656 8.280 0.281 0.000 0.495 97 V N 8.709 128.134 119.914 -0.816 0.000 2.447 97 V HA 0.339 4.459 4.120 0.000 0.000 0.292 97 V C -1.239 174.440 176.094 -0.692 0.000 1.021 97 V CA -0.848 61.101 62.300 -0.586 0.000 0.850 97 V CB 2.210 33.906 31.823 -0.212 0.000 1.005 97 V HN 0.505 8.279 8.190 -0.693 0.000 0.426 98 G N 3.806 112.247 108.800 -0.598 0.000 2.476 98 G HA2 0.271 4.231 3.960 0.000 0.000 0.286 98 G HA3 0.271 4.231 3.960 0.000 0.000 0.286 98 G C -1.113 173.769 174.900 -0.031 0.000 1.177 98 G CA -0.097 44.903 45.100 -0.166 0.000 0.870 98 G HN 0.268 8.272 8.290 -0.477 0.000 0.528 99 G N -1.317 107.511 108.800 0.046 0.000 2.333 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.288 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.288 99 G C -0.813 174.121 174.900 0.055 0.000 1.286 99 G CA 0.068 45.193 45.100 0.040 0.000 0.865 99 G HN -0.515 7.831 8.290 0.094 0.000 0.506 100 A N -1.704 121.143 122.820 0.044 0.000 2.066 100 A HA 0.007 4.327 4.320 0.000 0.000 0.218 100 A C 0.074 177.689 177.584 0.051 0.000 1.157 100 A CA 1.426 53.488 52.037 0.042 0.000 0.670 100 A CB 0.168 19.187 19.000 0.032 0.000 0.804 100 A HN 0.085 8.257 8.150 0.037 0.000 0.453 101 E N -1.419 118.818 120.200 0.062 0.000 2.795 101 E HA 0.161 4.511 4.350 0.000 0.000 0.226 101 E C -1.774 174.898 176.600 0.119 0.000 1.088 101 E CA -1.590 54.860 56.400 0.083 0.000 0.812 101 E CB -0.914 28.829 29.700 0.070 0.000 1.328 101 E HN -0.012 8.349 8.360 0.055 0.033 0.410 102 A N 3.544 126.464 122.820 0.167 0.000 2.445 102 A HA 0.211 4.531 4.320 0.000 0.000 0.242 102 A C -0.948 176.894 177.584 0.429 0.000 1.075 102 A CA 0.479 52.678 52.037 0.271 0.000 0.777 102 A CB 0.594 19.844 19.000 0.417 0.000 1.013 102 A HN 0.294 8.531 8.150 0.145 0.000 0.493 103 R N -2.308 118.399 120.500 0.345 0.000 2.716 103 R HA 0.749 5.089 4.340 0.000 0.000 0.271 103 R C -1.945 174.425 176.300 0.118 0.000 1.028 103 R CA -1.154 55.149 56.100 0.339 0.000 0.883 103 R CB 3.363 33.800 30.300 0.228 0.000 1.250 103 R HN 0.078 8.430 8.270 0.137 0.000 0.465 104 I N -0.412 120.214 120.570 0.094 0.000 2.439 104 I HA 0.408 4.578 4.170 0.000 0.000 0.285 104 I C -2.278 173.979 176.117 0.234 0.000 1.021 104 I CA -1.034 60.309 61.300 0.072 0.000 1.091 104 I CB 2.448 40.379 38.000 -0.115 0.000 1.242 104 I HN 0.119 8.454 8.210 0.209 0.000 0.439 105 N N 8.521 127.332 118.700 0.185 0.000 2.425 105 N HA 0.603 5.343 4.740 0.000 0.000 0.268 105 N C -1.818 173.818 175.510 0.209 0.000 0.991 105 N CA -1.017 52.147 53.050 0.190 0.000 0.931 105 N CB 2.514 41.070 38.487 0.116 0.000 1.130 105 N HN 0.442 8.905 8.380 0.139 0.000 0.493 106 T N 1.652 116.370 114.554 0.273 0.000 2.865 106 T HA 0.721 5.071 4.350 0.000 0.000 0.294 106 T C -1.506 173.331 174.700 0.230 0.000 1.119 106 T CA -1.684 60.580 62.100 0.273 0.000 1.007 106 T CB 3.464 72.592 68.868 0.432 0.000 1.225 106 T HN 0.568 8.986 8.240 0.296 0.000 0.515 107 Q N -0.118 119.762 119.800 0.132 0.000 2.413 107 Q HA 0.891 5.231 4.340 0.000 0.000 0.276 107 Q C -1.716 174.258 176.000 -0.044 0.000 1.099 107 Q CA -1.173 54.609 55.803 -0.034 0.000 0.814 107 Q CB 4.898 33.590 28.738 -0.076 0.000 1.379 107 Q HN -0.067 8.274 8.270 0.117 0.000 0.436 108 W N -2.890 118.286 121.300 -0.207 0.000 3.083 108 W HA 0.866 5.526 4.660 0.000 0.000 0.333 108 W C -2.644 173.673 176.519 -0.335 0.000 1.217 108 W CA -2.173 54.908 57.345 -0.440 0.000 1.170 108 W CB 3.244 32.136 29.460 -0.947 0.000 1.437 108 W HN 0.943 8.604 8.180 -0.707 0.095 0.557 109 L N -0.437 120.811 121.223 0.041 0.000 2.376 109 L HA 0.658 4.998 4.340 0.000 0.000 0.275 109 L C -1.958 174.934 176.870 0.037 0.000 0.987 109 L CA -1.010 53.851 54.840 0.035 0.000 0.828 109 L CB 2.147 44.183 42.059 -0.039 0.000 1.249 109 L HN 0.327 8.508 8.230 -0.081 0.000 0.409 110 L N 5.634 126.925 121.223 0.115 0.000 2.295 110 L HA 0.589 4.929 4.340 0.000 0.000 0.281 110 L C -1.703 175.177 176.870 0.016 0.000 1.018 110 L CA -1.270 53.586 54.840 0.027 0.000 0.841 110 L CB 2.103 44.167 42.059 0.009 0.000 1.218 110 L HN 0.716 8.943 8.230 0.170 0.106 0.424 111 T N 9.662 124.219 114.554 0.006 0.000 2.829 111 T HA 0.522 4.872 4.350 0.000 0.000 0.282 111 T C -1.115 173.593 174.700 0.015 0.000 0.990 111 T CA -0.629 61.471 62.100 -0.000 0.000 1.028 111 T CB 1.531 70.397 68.868 -0.004 0.000 0.951 111 T HN 0.596 8.840 8.240 0.007 0.000 0.460 112 S N 4.426 120.125 115.700 -0.002 0.000 2.549 112 S HA 0.565 5.035 4.470 0.000 0.000 0.297 112 S C -0.106 174.501 174.600 0.013 0.000 1.115 112 S CA -0.336 57.872 58.200 0.013 0.000 1.059 112 S CB 2.597 65.788 63.200 -0.015 0.000 1.046 112 S HN -0.006 8.290 8.310 -0.024 0.000 0.506 113 G N 2.767 111.591 108.800 0.040 0.000 2.354 113 G HA2 -0.027 3.933 3.960 0.000 0.000 0.266 113 G HA3 -0.027 3.933 3.960 0.000 0.000 0.266 113 G C -0.738 174.154 174.900 -0.013 0.000 1.242 113 G CA 0.257 45.368 45.100 0.019 0.000 0.923 113 G HN 0.301 8.637 8.290 0.076 0.000 0.476 114 T N -0.578 113.961 114.554 -0.025 0.000 2.910 114 T HA 0.385 4.735 4.350 0.000 0.000 0.287 114 T C -0.050 174.634 174.700 -0.026 0.000 1.050 114 T CA -1.172 60.906 62.100 -0.038 0.000 1.011 114 T CB 1.727 70.559 68.868 -0.060 0.000 1.195 114 T HN -0.271 7.957 8.240 -0.019 0.000 0.540 115 T N -1.605 112.935 114.554 -0.023 0.000 2.816 115 T HA 0.218 4.568 4.350 0.000 0.000 0.282 115 T C 1.727 176.431 174.700 0.007 0.000 0.993 115 T CA -1.248 60.848 62.100 -0.008 0.000 0.994 115 T CB 1.157 70.022 68.868 -0.004 0.000 1.025 115 T HN -0.043 8.180 8.240 -0.028 0.000 0.529 116 E N 1.123 121.335 120.200 0.020 0.000 2.130 116 E HA -0.298 4.052 4.350 0.000 0.000 0.196 116 E C 2.443 179.084 176.600 0.068 0.000 0.998 116 E CA 2.915 59.337 56.400 0.037 0.000 0.806 116 E CB -0.572 29.148 29.700 0.033 0.000 0.738 116 E HN 0.579 8.948 8.360 0.014 0.000 0.459 117 A N -0.913 121.948 122.820 0.069 0.000 2.015 117 A HA -0.127 4.193 4.320 0.000 0.000 0.219 117 A C 0.543 178.229 177.584 0.169 0.000 1.163 117 A CA 2.423 54.529 52.037 0.113 0.000 0.646 117 A CB -0.362 18.688 19.000 0.084 0.000 0.806 117 A HN 0.198 8.343 8.150 0.047 0.033 0.448 118 N N -3.786 114.951 118.700 0.062 0.000 2.214 118 N HA 0.105 4.845 4.740 0.000 0.000 0.214 118 N C 0.783 176.199 175.510 -0.158 0.000 1.132 118 N CA -0.074 52.938 53.050 -0.063 0.000 0.856 118 N CB 0.555 38.984 38.487 -0.097 0.000 1.020 118 N HN -0.500 7.765 8.380 0.033 0.135 0.509 119 A N 1.584 124.400 122.820 -0.007 0.000 1.940 119 A HA -0.209 4.111 4.320 0.000 0.000 0.219 119 A C 1.328 178.905 177.584 -0.011 0.000 1.176 119 A CA 3.619 55.653 52.037 -0.005 0.000 0.631 119 A CB -0.822 18.214 19.000 0.060 0.000 0.814 119 A HN -0.466 7.552 8.150 0.073 0.176 0.446 120 W N -4.496 116.802 121.300 -0.004 0.000 2.421 120 W HA -0.159 4.501 4.660 0.000 0.000 0.270 120 W C 0.168 176.683 176.519 -0.006 0.000 1.233 120 W CA 0.905 58.246 57.345 -0.006 0.000 1.226 120 W CB -0.557 28.899 29.460 -0.007 0.000 1.121 120 W HN -0.290 8.102 8.180 0.355 0.000 0.579 121 K N 0.082 119.885 120.400 -0.994 0.000 2.832 121 K HA 0.228 4.548 4.320 0.000 0.000 0.211 121 K C 0.271 176.606 176.600 -0.442 0.000 1.112 121 K CA -0.394 55.350 56.287 -0.905 0.000 1.108 121 K CB -0.519 31.044 32.500 -1.562 0.000 0.899 121 K HN -0.604 6.982 8.250 -1.048 0.035 0.464 122 S N 0.038 115.580 115.700 -0.265 0.000 2.446 122 S HA -0.069 4.401 4.470 0.000 0.000 0.225 122 S C -0.476 174.065 174.600 -0.099 0.000 1.016 122 S CA 2.335 60.443 58.200 -0.154 0.000 0.943 122 S CB 1.088 64.232 63.200 -0.093 0.000 0.786 122 S HN -0.311 7.796 8.310 -0.223 0.069 0.508 123 T N 3.395 117.899 114.554 -0.083 0.000 2.779 123 T HA 0.412 4.762 4.350 0.000 0.000 0.280 123 T C -0.879 173.799 174.700 -0.038 0.000 0.987 123 T CA -0.197 61.876 62.100 -0.045 0.000 0.966 123 T CB 1.499 70.348 68.868 -0.031 0.000 0.933 123 T HN -0.528 7.655 8.240 -0.095 0.000 0.442 124 L N 6.898 128.123 121.223 0.003 0.000 2.344 124 L HA 0.482 4.822 4.340 0.000 0.000 0.272 124 L C -1.282 175.578 176.870 -0.017 0.000 1.035 124 L CA -0.875 53.976 54.840 0.018 0.000 0.807 124 L CB 2.279 44.406 42.059 0.113 0.000 1.237 124 L HN 0.565 8.811 8.230 0.027 0.000 0.442 125 V N 0.447 120.236 119.914 -0.210 0.000 2.735 125 V HA 0.622 4.742 4.120 0.000 0.000 0.310 125 V C -1.386 174.148 176.094 -0.933 0.000 1.061 125 V CA -1.952 60.070 62.300 -0.464 0.000 0.913 125 V CB 2.901 34.562 31.823 -0.269 0.000 1.005 125 V HN 0.055 8.136 8.190 -0.182 0.000 0.428 126 G N 4.966 112.782 108.800 -1.640 0.000 2.682 126 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 126 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 126 G C -3.631 170.514 174.900 -1.259 0.000 1.341 126 G CA 0.065 44.186 45.100 -1.632 0.000 0.784 126 G HN 0.123 7.460 8.290 -1.588 0.000 0.497 127 H N -5.069 113.604 119.070 -0.662 0.000 2.961 127 H HA 0.721 5.277 4.556 0.000 0.000 0.371 127 H C -1.833 173.578 175.328 0.140 0.000 1.190 127 H CA -2.195 53.716 56.048 -0.228 0.000 1.138 127 H CB 3.646 33.324 29.762 -0.140 0.000 1.816 127 H HN 0.065 7.897 8.280 -0.747 0.000 0.551 128 D N -0.326 120.265 120.400 0.318 0.000 2.756 128 D HA 0.338 4.978 4.640 0.000 0.000 0.226 128 D C -1.923 174.437 176.300 0.099 0.000 1.186 128 D CA -0.162 53.941 54.000 0.172 0.000 0.845 128 D CB 4.717 45.586 40.800 0.115 0.000 1.610 128 D HN 0.266 8.747 8.370 0.366 0.109 0.465 129 T N 2.917 117.442 114.554 -0.049 0.000 2.815 129 T HA 0.657 5.007 4.350 0.000 0.000 0.289 129 T C -1.376 173.297 174.700 -0.045 0.000 1.000 129 T CA -0.473 61.663 62.100 0.060 0.000 0.958 129 T CB 1.278 70.214 68.868 0.113 0.000 0.944 129 T HN 0.082 8.517 8.240 -0.131 -0.274 0.442 130 F N 6.829 126.908 119.950 0.216 0.000 2.408 130 F HA 0.559 5.086 4.527 -0.000 0.000 0.344 130 F C -0.752 175.325 175.800 0.463 0.000 1.112 130 F CA -1.118 57.059 58.000 0.295 0.000 1.096 130 F CB 1.456 40.572 39.000 0.193 0.000 1.129 130 F HN 0.628 9.215 8.300 0.477 0.000 0.486 131 T N -1.341 113.625 114.554 0.688 0.000 2.907 131 T HA 0.598 4.948 4.350 0.000 0.000 0.290 131 T C -0.160 174.860 174.700 0.533 0.000 1.066 131 T CA -1.947 60.526 62.100 0.621 0.000 1.012 131 T CB 3.288 72.368 68.868 0.353 0.000 1.184 131 T HN 0.732 9.337 8.240 0.607 0.000 0.522 132 K N 0.095 120.623 120.400 0.213 0.000 2.437 132 K HA 0.198 4.518 4.320 0.000 0.000 0.198 132 K C -0.780 175.941 176.600 0.201 0.000 1.024 132 K CA 0.381 56.667 56.287 -0.001 0.000 1.148 132 K CB -0.051 32.256 32.500 -0.323 0.000 0.860 132 K HN 0.495 8.863 8.250 0.197 0.000 0.515 133 V N 0.000 120.059 119.914 0.242 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.346 62.300 0.077 0.000 1.235 133 V CB 0.000 31.853 31.823 0.050 0.000 1.184 133 V HN 0.000 8.294 8.190 0.316 0.086 0.556