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 2hrk_1_B DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEIN H 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 3 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 3 M C 0.000 176.318 176.300 0.030 0.000 1.140 3 M CA 0.000 55.316 55.300 0.026 0.000 0.988 3 M CB 0.000 32.612 32.600 0.020 0.000 1.302 4 S N 1.859 117.589 115.700 0.051 0.000 2.579 4 S HA 0.533 4.992 4.470 -0.018 0.000 0.272 4 S C -0.134 174.506 174.600 0.067 0.000 1.141 4 S CA -0.802 57.431 58.200 0.055 0.000 0.843 4 S CB 1.775 65.014 63.200 0.065 0.000 1.122 4 S HN 0.690 9.000 8.310 -0.000 0.000 0.468 5 D N 1.061 121.495 120.400 0.058 0.000 2.144 5 D HA -0.051 4.578 4.640 -0.018 0.000 0.199 5 D C 1.846 178.195 176.300 0.082 0.000 0.984 5 D CA 1.224 55.259 54.000 0.058 0.000 0.834 5 D CB -0.235 40.592 40.800 0.045 0.000 0.955 5 D HN 0.511 8.881 8.370 -0.000 0.000 0.465 6 L N 0.438 121.723 121.223 0.102 0.000 2.046 6 L HA -0.147 4.183 4.340 -0.018 0.000 0.208 6 L C 2.599 179.566 176.870 0.162 0.000 1.077 6 L CA 0.631 55.551 54.840 0.134 0.000 0.747 6 L CB -0.363 41.798 42.059 0.170 0.000 0.896 6 L HN -0.062 8.168 8.230 -0.000 0.000 0.432 7 V N -0.634 119.385 119.914 0.175 0.000 2.343 7 V HA -0.275 3.834 4.120 -0.018 0.000 0.247 7 V C 2.555 178.768 176.094 0.199 0.000 1.051 7 V CA 2.299 64.735 62.300 0.227 0.000 1.036 7 V CB -0.732 31.234 31.823 0.239 0.000 0.654 7 V HN 0.474 8.664 8.190 -0.000 0.000 0.451 8 T N -0.465 114.164 114.554 0.126 0.000 2.720 8 T HA -0.277 4.063 4.350 -0.018 0.000 0.268 8 T C 1.972 176.709 174.700 0.063 0.000 1.037 8 T CA 2.028 64.175 62.100 0.078 0.000 1.144 8 T CB -0.206 68.693 68.868 0.052 0.000 0.864 8 T HN 0.426 8.666 8.240 -0.000 0.000 0.444 9 K N -0.012 120.435 120.400 0.080 0.000 2.148 9 K HA -0.027 4.282 4.320 -0.018 0.000 0.204 9 K C 1.957 178.602 176.600 0.076 0.000 1.050 9 K CA 0.825 57.146 56.287 0.057 0.000 0.942 9 K CB -0.280 32.254 32.500 0.056 0.000 0.724 9 K HN 0.276 8.526 8.250 -0.000 0.000 0.446 10 F N 2.142 122.078 119.950 -0.023 0.000 2.134 10 F HA -0.107 4.408 4.527 -0.020 0.000 0.299 10 F C 1.549 177.319 175.800 -0.049 0.000 1.097 10 F CA 1.633 59.607 58.000 -0.042 0.000 1.264 10 F CB -0.066 38.913 39.000 -0.035 0.000 1.001 10 F HN 0.093 8.393 8.300 -0.000 0.000 0.479 11 E N -0.384 119.734 120.200 -0.137 0.000 2.268 11 E HA -0.162 4.177 4.350 -0.018 0.000 0.195 11 E C 2.219 178.687 176.600 -0.220 0.000 0.995 11 E CA 1.151 57.410 56.400 -0.234 0.000 0.836 11 E CB -0.242 29.419 29.700 -0.066 0.000 0.763 11 E HN 0.504 8.864 8.360 -0.000 0.000 0.491 12 S N 0.065 115.675 115.700 -0.150 0.000 2.489 12 S HA -0.016 4.443 4.470 -0.018 0.000 0.228 12 S C 0.762 175.262 174.600 -0.167 0.000 0.995 12 S CA -0.057 58.066 58.200 -0.129 0.000 0.934 12 S CB 0.033 63.189 63.200 -0.073 0.000 0.771 12 S HN -0.063 8.247 8.310 -0.000 0.000 0.522 13 L N 1.311 122.396 121.223 -0.230 0.000 2.418 13 L HA 0.421 4.750 4.340 -0.018 0.000 0.265 13 L C 1.287 177.968 176.870 -0.315 0.000 1.143 13 L CA -0.156 54.542 54.840 -0.237 0.000 0.809 13 L CB 0.136 42.065 42.059 -0.218 0.000 1.124 13 L HN 0.073 8.303 8.230 -0.000 0.000 0.456 14 I N 1.786 122.187 120.570 -0.281 0.000 2.252 14 I HA -0.246 3.914 4.170 -0.018 0.000 0.245 14 I C 2.065 177.837 176.117 -0.575 0.000 1.102 14 I CA 1.303 62.381 61.300 -0.371 0.000 1.385 14 I CB -0.494 37.327 38.000 -0.299 0.000 1.064 14 I HN 0.701 8.911 8.210 -0.000 0.000 0.414 15 I N -1.821 118.465 120.570 -0.474 0.000 2.700 15 I HA -0.213 3.946 4.170 -0.018 0.000 0.261 15 I C 2.479 178.364 176.117 -0.387 0.000 1.219 15 I CA 1.445 62.465 61.300 -0.466 0.000 1.463 15 I CB -0.692 37.162 38.000 -0.243 0.000 1.092 15 I HN 0.206 8.416 8.210 -0.000 0.000 0.452 16 S N 1.927 117.294 115.700 -0.555 0.000 2.383 16 S HA -0.189 4.270 4.470 -0.018 0.000 0.229 16 S C 1.862 176.240 174.600 -0.370 0.000 1.030 16 S CA 1.619 59.421 58.200 -0.663 0.000 1.002 16 S CB -0.235 62.439 63.200 -0.876 0.000 0.829 16 S HN 0.594 8.904 8.310 -0.000 0.000 0.467 17 K N -0.179 119.968 120.400 -0.421 0.000 2.444 17 K HA 0.178 4.487 4.320 -0.018 0.000 0.193 17 K C -0.278 176.171 176.600 -0.252 0.000 1.024 17 K CA -0.167 55.930 56.287 -0.317 0.000 1.077 17 K CB 0.046 32.350 32.500 -0.327 0.000 0.833 17 K HN 0.483 8.733 8.250 -0.000 0.000 0.517 18 Y N 1.723 121.942 120.300 -0.135 0.000 2.480 18 Y HA 0.038 4.582 4.550 -0.011 0.000 0.338 18 Y C -1.393 174.483 175.900 -0.039 0.000 1.220 18 Y CA -1.967 56.084 58.100 -0.081 0.000 1.430 18 Y CB 0.411 38.825 38.460 -0.077 0.000 1.311 18 Y HN 0.060 8.340 8.280 -0.000 0.000 0.575 19 P HA 0.205 4.625 4.420 -0.000 0.000 0.209 19 P C -0.542 176.788 177.300 0.050 0.000 1.843 19 P CA -0.001 63.141 63.100 0.070 0.000 0.985 19 P CB -0.470 31.266 31.700 0.060 0.000 1.904 20 V N 0.602 120.541 119.914 0.042 0.000 2.585 20 V HA 0.440 4.550 4.120 -0.018 0.000 0.296 20 V C 0.810 176.849 176.094 -0.092 0.000 1.035 20 V CA 0.413 62.726 62.300 0.021 0.000 1.084 20 V CB -0.252 31.610 31.823 0.066 0.000 0.953 20 V HN 0.517 8.707 8.190 -0.000 0.000 0.483 21 S N 5.254 120.951 115.700 -0.005 0.000 2.474 21 S HA 0.762 5.221 4.470 -0.018 0.000 0.321 21 S C -0.387 174.307 174.600 0.157 0.000 1.080 21 S CA -0.540 57.657 58.200 -0.005 0.000 1.106 21 S CB 0.275 63.492 63.200 0.029 0.000 0.984 21 S HN 0.506 8.816 8.310 -0.000 0.000 0.464 22 F N 3.000 122.977 119.950 0.045 0.000 2.429 22 F HA 0.336 4.851 4.527 -0.019 0.000 0.348 22 F C 1.722 177.542 175.800 0.034 0.000 1.109 22 F CA -0.869 57.157 58.000 0.043 0.000 1.232 22 F CB 0.855 39.884 39.000 0.048 0.000 1.157 22 F HN 0.613 8.913 8.300 -0.000 0.000 0.564 23 T N -0.486 114.197 114.554 0.214 0.000 2.726 23 T HA 0.113 4.452 4.350 -0.018 0.000 0.294 23 T C 1.403 176.163 174.700 0.099 0.000 1.013 23 T CA -0.611 61.557 62.100 0.113 0.000 0.996 23 T CB 0.706 69.610 68.868 0.060 0.000 1.016 23 T HN 0.713 8.953 8.240 -0.000 0.000 0.529 24 K N 0.214 120.652 120.400 0.063 0.000 2.103 24 K HA -0.197 4.113 4.320 -0.018 0.000 0.207 24 K C 2.008 178.619 176.600 0.018 0.000 1.048 24 K CA 1.826 58.142 56.287 0.047 0.000 0.930 24 K CB -0.207 32.312 32.500 0.031 0.000 0.716 24 K HN 0.691 8.941 8.250 -0.000 0.000 0.444 25 E N 0.638 120.838 120.200 0.001 0.000 2.072 25 E HA -0.170 4.169 4.350 -0.018 0.000 0.191 25 E C 2.137 178.695 176.600 -0.071 0.000 0.985 25 E CA 1.360 57.744 56.400 -0.027 0.000 0.801 25 E CB -0.022 29.663 29.700 -0.024 0.000 0.750 25 E HN 0.360 8.720 8.360 -0.000 0.000 0.452 26 Q N -0.021 119.712 119.800 -0.112 0.000 2.050 26 Q HA -0.101 4.229 4.340 -0.018 0.000 0.202 26 Q C 2.348 178.113 176.000 -0.391 0.000 0.980 26 Q CA 1.503 57.111 55.803 -0.326 0.000 0.840 26 Q CB -0.099 28.367 28.738 -0.454 0.000 0.898 26 Q HN 0.135 8.405 8.270 -0.000 0.000 0.424 27 S N 0.567 116.192 115.700 -0.124 0.000 2.370 27 S HA -0.195 4.264 4.470 -0.018 0.000 0.226 27 S C 2.028 176.639 174.600 0.017 0.000 1.033 27 S CA 1.030 59.269 58.200 0.066 0.000 1.011 27 S CB -0.324 62.988 63.200 0.186 0.000 0.852 27 S HN 0.511 8.821 8.310 -0.000 0.000 0.457 28 A N 1.216 124.030 122.820 -0.010 0.000 1.908 28 A HA -0.175 4.135 4.320 -0.018 0.000 0.218 28 A C 2.175 179.738 177.584 -0.035 0.000 1.181 28 A CA 1.359 53.385 52.037 -0.019 0.000 0.627 28 A CB -0.549 18.436 19.000 -0.025 0.000 0.818 28 A HN 0.362 8.512 8.150 -0.000 0.000 0.445 29 Q N -0.746 119.024 119.800 -0.050 0.000 2.046 29 Q HA -0.070 4.259 4.340 -0.018 0.000 0.200 29 Q C 2.509 178.570 176.000 0.103 0.000 0.975 29 Q CA 1.612 57.419 55.803 0.007 0.000 0.836 29 Q CB -0.744 27.997 28.738 0.005 0.000 0.896 29 Q HN 0.638 8.908 8.270 -0.000 0.000 0.428 30 A N 0.996 123.825 122.820 0.015 0.000 1.908 30 A HA -0.147 4.162 4.320 -0.018 0.000 0.218 30 A C 2.302 179.973 177.584 0.145 0.000 1.181 30 A CA 2.080 54.185 52.037 0.113 0.000 0.627 30 A CB -0.694 18.378 19.000 0.122 0.000 0.818 30 A HN 0.377 8.527 8.150 -0.000 0.000 0.445 31 A N 0.329 123.197 122.820 0.081 0.000 1.902 31 A HA -0.222 4.087 4.320 -0.018 0.000 0.217 31 A C 2.220 179.802 177.584 -0.003 0.000 1.181 31 A CA 1.797 53.866 52.037 0.053 0.000 0.623 31 A CB -0.706 18.314 19.000 0.032 0.000 0.818 31 A HN 0.804 8.954 8.150 -0.000 0.000 0.443 32 Q N -2.169 117.585 119.800 -0.078 0.000 2.167 32 Q HA -0.188 4.141 4.340 -0.018 0.000 0.202 32 Q C 1.900 177.704 176.000 -0.328 0.000 0.970 32 Q CA 1.350 57.013 55.803 -0.234 0.000 0.855 32 Q CB -0.483 28.052 28.738 -0.337 0.000 0.911 32 Q HN 0.789 9.059 8.270 -0.000 0.000 0.438 33 W N 2.328 123.597 121.300 -0.052 0.000 2.418 33 W HA -0.086 4.560 4.660 -0.022 0.000 0.292 33 W C 2.229 178.734 176.519 -0.024 0.000 1.213 33 W CA 1.126 58.439 57.345 -0.053 0.000 1.283 33 W CB 0.170 29.612 29.460 -0.031 0.000 1.119 33 W HN 0.431 8.611 8.180 -0.000 0.000 0.542 34 E N 0.257 120.578 120.200 0.201 0.000 2.106 34 E HA -0.217 4.122 4.350 -0.018 0.000 0.192 34 E C 1.964 178.594 176.600 0.051 0.000 0.984 34 E CA 1.981 58.464 56.400 0.138 0.000 0.806 34 E CB -1.189 28.595 29.700 0.140 0.000 0.750 34 E HN 0.119 8.479 8.360 -0.000 0.000 0.458 35 S N 0.427 116.122 115.700 -0.010 0.000 2.402 35 S HA -0.107 4.352 4.470 -0.018 0.000 0.229 35 S C 2.091 176.634 174.600 -0.095 0.000 1.021 35 S CA 0.948 59.116 58.200 -0.054 0.000 0.974 35 S CB -0.662 62.489 63.200 -0.081 0.000 0.800 35 S HN 0.167 8.477 8.310 -0.000 0.000 0.484 36 V N 2.005 121.820 119.914 -0.165 0.000 2.358 36 V HA -0.068 4.042 4.120 -0.018 0.000 0.246 36 V C 2.587 178.650 176.094 -0.051 0.000 1.047 36 V CA 1.685 63.839 62.300 -0.243 0.000 1.035 36 V CB -0.828 30.717 31.823 -0.464 0.000 0.658 36 V HN 0.452 8.642 8.190 -0.000 0.000 0.452 37 L N 0.416 121.665 121.223 0.043 0.000 2.012 37 L HA -0.234 4.096 4.340 -0.018 0.000 0.210 37 L C 2.977 179.866 176.870 0.031 0.000 1.073 37 L CA 2.398 57.279 54.840 0.069 0.000 0.748 37 L CB -0.885 41.236 42.059 0.103 0.000 0.891 37 L HN 0.427 8.657 8.230 -0.000 0.000 0.431 38 K N 0.031 120.441 120.400 0.016 0.000 2.097 38 K HA -0.158 4.151 4.320 -0.018 0.000 0.205 38 K C 2.175 178.777 176.600 0.004 0.000 1.050 38 K CA 1.644 57.935 56.287 0.007 0.000 0.938 38 K CB -1.284 31.219 32.500 0.004 0.000 0.718 38 K HN 0.577 8.827 8.250 -0.000 0.000 0.442 39 S N -1.293 114.404 115.700 -0.004 0.000 2.474 39 S HA 0.245 4.704 4.470 -0.018 0.000 0.235 39 S C 1.890 176.502 174.600 0.021 0.000 0.997 39 S CA 1.030 59.232 58.200 0.004 0.000 0.949 39 S CB -0.456 62.742 63.200 -0.003 0.000 0.766 39 S HN 1.741 10.051 8.310 -0.000 0.000 0.517 40 G N 0.817 109.632 108.800 0.026 0.000 2.143 40 G HA2 -0.204 3.746 3.960 -0.018 0.000 0.248 40 G HA3 -0.204 3.746 3.960 -0.018 0.000 0.248 40 G C 0.196 175.132 174.900 0.061 0.000 0.991 40 G CA 0.314 45.437 45.100 0.038 0.000 0.689 40 G HN 0.538 8.828 8.290 -0.000 0.000 0.522 41 Q N -0.110 119.738 119.800 0.080 0.000 2.302 41 Q HA 0.370 4.699 4.340 -0.018 0.000 0.332 41 Q C 2.007 178.159 176.000 0.253 0.000 0.913 41 Q CA -0.661 55.236 55.803 0.158 0.000 1.098 41 Q CB 0.089 28.953 28.738 0.210 0.000 1.236 41 Q HN 0.511 8.781 8.270 -0.000 0.000 0.436 42 I N 0.135 120.811 120.570 0.177 0.000 2.286 42 I HA -0.290 3.869 4.170 -0.018 0.000 0.248 42 I C 2.300 178.557 176.117 0.233 0.000 1.115 42 I CA 1.465 62.903 61.300 0.229 0.000 1.392 42 I CB -0.351 37.754 38.000 0.175 0.000 1.065 42 I HN 0.451 8.661 8.210 -0.000 0.000 0.418 43 Q N 0.875 120.765 119.800 0.150 0.000 2.030 43 Q HA -0.188 4.141 4.340 -0.018 0.000 0.204 43 Q C -0.527 175.532 176.000 0.097 0.000 0.986 43 Q CA 2.158 58.019 55.803 0.097 0.000 0.843 43 Q CB -0.738 28.030 28.738 0.051 0.000 0.904 43 Q HN 0.301 8.571 8.270 -0.000 0.000 0.420 44 P HA -0.120 4.300 4.420 -0.000 0.000 0.221 44 P C -0.124 177.125 177.300 -0.084 0.000 1.145 44 P CA 1.374 64.463 63.100 -0.018 0.000 0.795 44 P CB -0.063 31.587 31.700 -0.082 0.000 0.775 45 H N -2.052 117.075 119.070 0.095 0.000 2.517 45 H HA 0.216 4.761 4.556 -0.019 0.000 0.282 45 H C 1.669 177.142 175.328 0.241 0.000 1.023 45 H CA -0.011 56.120 56.048 0.137 0.000 1.169 45 H CB -0.657 29.174 29.762 0.115 0.000 1.454 45 H HN 0.046 8.326 8.280 -0.000 0.000 0.556 46 L N -0.051 121.327 121.223 0.257 0.000 2.083 46 L HA -0.163 4.166 4.340 -0.018 0.000 0.209 46 L C 1.653 178.686 176.870 0.272 0.000 1.083 46 L CA 1.160 56.136 54.840 0.226 0.000 0.752 46 L CB -0.063 42.068 42.059 0.119 0.000 0.899 46 L HN 0.397 8.627 8.230 -0.000 0.000 0.433 47 D N -0.353 120.202 120.400 0.257 0.000 2.144 47 D HA -0.171 4.458 4.640 -0.018 0.000 0.200 47 D C 2.226 178.619 176.300 0.156 0.000 0.978 47 D CA 1.032 55.160 54.000 0.213 0.000 0.833 47 D CB 0.006 40.891 40.800 0.142 0.000 0.961 47 D HN 0.462 8.832 8.370 -0.000 0.000 0.470 48 Q N 0.176 120.088 119.800 0.186 0.000 2.084 48 Q HA -0.155 4.174 4.340 -0.018 0.000 0.202 48 Q C 2.296 178.477 176.000 0.302 0.000 0.978 48 Q CA 0.686 56.619 55.803 0.217 0.000 0.844 48 Q CB -0.124 28.751 28.738 0.227 0.000 0.898 48 Q HN 0.172 8.442 8.270 -0.000 0.000 0.426 49 L N 1.644 123.087 121.223 0.366 0.000 2.012 49 L HA -0.215 4.115 4.340 -0.018 0.000 0.210 49 L C 1.961 178.804 176.870 -0.045 0.000 1.073 49 L CA 1.805 56.683 54.840 0.063 0.000 0.748 49 L CB -0.850 41.127 42.059 -0.137 0.000 0.891 49 L HN 0.266 8.496 8.230 -0.000 0.000 0.431 50 N N -0.666 118.074 118.700 0.066 0.000 2.149 50 N HA -0.230 4.499 4.740 -0.018 0.000 0.188 50 N C 1.956 177.491 175.510 0.041 0.000 1.019 50 N CA 1.579 54.681 53.050 0.087 0.000 0.857 50 N CB -0.059 38.511 38.487 0.138 0.000 0.997 50 N HN 0.358 8.738 8.380 -0.000 0.000 0.426 51 L N 1.251 122.490 121.223 0.028 0.000 2.027 51 L HA -0.080 4.249 4.340 -0.018 0.000 0.206 51 L C 2.309 179.139 176.870 -0.066 0.000 1.074 51 L CA 1.220 56.049 54.840 -0.019 0.000 0.745 51 L CB -0.798 41.268 42.059 0.011 0.000 0.898 51 L HN -0.066 8.164 8.230 -0.000 0.000 0.433 52 V N -0.102 119.795 119.914 -0.029 0.000 2.282 52 V HA -0.335 3.775 4.120 -0.018 0.000 0.249 52 V C 2.548 178.539 176.094 -0.173 0.000 1.057 52 V CA 2.270 64.529 62.300 -0.069 0.000 1.032 52 V CB -0.616 31.180 31.823 -0.045 0.000 0.645 52 V HN 0.455 8.645 8.190 -0.000 0.000 0.447 53 L N -0.626 120.465 121.223 -0.220 0.000 2.395 53 L HA -0.065 4.265 4.340 -0.018 0.000 0.218 53 L C 2.627 179.321 176.870 -0.294 0.000 1.130 53 L CA 0.915 55.605 54.840 -0.250 0.000 0.826 53 L CB -0.564 41.349 42.059 -0.244 0.000 0.941 53 L HN 0.278 8.508 8.230 -0.000 0.000 0.451 54 R N 0.488 120.717 120.500 -0.452 0.000 2.091 54 R HA -0.192 4.138 4.340 -0.018 0.000 0.238 54 R C 0.972 176.995 176.300 -0.461 0.000 1.136 54 R CA 2.002 57.571 56.100 -0.884 0.000 0.959 54 R CB 0.042 29.951 30.300 -0.651 0.000 0.856 54 R HN 0.348 8.618 8.270 -0.000 0.000 0.437 55 D N -0.763 119.469 120.400 -0.281 0.000 2.407 55 D HA 0.117 4.747 4.640 -0.018 0.000 0.208 55 D C -0.393 175.808 176.300 -0.164 0.000 1.083 55 D CA 0.218 54.105 54.000 -0.188 0.000 0.844 55 D CB 0.384 41.102 40.800 -0.138 0.000 0.967 55 D HN 0.169 8.539 8.370 -0.000 0.000 0.506 56 N N -0.020 118.568 118.700 -0.187 0.000 2.295 56 N HA 0.144 4.874 4.740 -0.018 0.000 0.293 56 N C 0.535 175.898 175.510 -0.244 0.000 1.040 56 N CA -0.152 52.791 53.050 -0.179 0.000 0.840 56 N CB 2.450 40.851 38.487 -0.143 0.000 1.468 56 N HN -0.284 8.096 8.380 -0.000 0.000 0.478 57 T N 0.952 115.315 114.554 -0.318 0.000 2.708 57 T HA 0.024 4.363 4.350 -0.018 0.000 0.266 57 T C 0.326 174.592 174.700 -0.723 0.000 1.037 57 T CA 1.535 63.283 62.100 -0.587 0.000 1.146 57 T CB -0.087 68.288 68.868 -0.821 0.000 0.865 57 T HN 0.402 8.642 8.240 -0.000 0.000 0.435 58 F N -1.154 118.760 119.950 -0.061 0.000 2.575 58 F HA 0.503 5.017 4.527 -0.021 0.000 0.330 58 F C 1.190 176.907 175.800 -0.139 0.000 1.056 58 F CA -1.170 56.821 58.000 -0.017 0.000 0.964 58 F CB 1.156 40.177 39.000 0.036 0.000 1.258 58 F HN -0.195 8.105 8.300 -0.000 0.000 0.484 59 I N 0.707 121.274 120.570 -0.004 0.000 2.264 59 I HA -0.173 3.987 4.170 -0.018 0.000 0.248 59 I C 1.094 177.139 176.117 -0.119 0.000 1.111 59 I CA 1.158 62.313 61.300 -0.242 0.000 1.382 59 I CB -0.246 37.492 38.000 -0.437 0.000 1.060 59 I HN 0.301 8.511 8.210 -0.000 0.000 0.418 60 V N 0.732 120.619 119.914 -0.044 0.000 3.110 60 V HA 0.141 4.250 4.120 -0.018 0.000 0.368 60 V C 0.666 176.714 176.094 -0.076 0.000 1.332 60 V CA -0.017 62.215 62.300 -0.113 0.000 1.287 60 V CB -0.633 31.047 31.823 -0.239 0.000 1.277 60 V HN 0.475 8.665 8.190 -0.000 0.000 0.502 61 S N 1.059 116.747 115.700 -0.020 0.000 3.631 61 S HA -0.167 4.293 4.470 -0.018 0.000 0.366 61 S C 0.664 175.291 174.600 0.046 0.000 0.993 61 S CA 1.057 59.252 58.200 -0.007 0.000 1.167 61 S CB -1.552 61.625 63.200 -0.039 0.000 0.909 61 S HN 0.974 9.284 8.310 -0.000 0.000 0.478 62 T N -1.600 113.031 114.554 0.128 0.000 2.952 62 T HA 0.741 5.081 4.350 -0.018 0.000 0.286 62 T C 0.978 175.768 174.700 0.150 0.000 1.024 62 T CA -0.928 61.266 62.100 0.157 0.000 1.029 62 T CB 1.354 70.350 68.868 0.214 0.000 1.094 62 T HN 0.067 8.307 8.240 -0.000 0.000 0.515 63 L N -0.113 121.112 121.223 0.002 0.000 2.109 63 L HA 0.284 4.614 4.340 -0.018 0.000 0.207 63 L C -0.294 176.369 176.870 -0.344 0.000 1.086 63 L CA 1.182 55.877 54.840 -0.241 0.000 0.760 63 L CB -0.734 41.022 42.059 -0.504 0.000 0.910 63 L HN 0.732 8.962 8.230 -0.000 0.000 0.437 64 Y N -0.917 119.420 120.300 0.062 0.000 2.598 64 Y HA 0.533 5.078 4.550 -0.008 0.000 0.340 64 Y C -2.096 173.468 175.900 -0.561 0.000 1.038 64 Y CA -3.039 54.962 58.100 -0.164 0.000 1.100 64 Y CB 0.349 38.828 38.460 0.032 0.000 1.281 64 Y HN -0.152 8.128 8.280 -0.000 0.000 0.488 65 P HA 0.090 4.510 4.420 -0.000 0.000 0.269 65 P C -0.379 176.859 177.300 -0.103 0.000 1.209 65 P CA -0.137 62.532 63.100 -0.719 0.000 0.776 65 P CB 0.745 32.096 31.700 -0.581 0.000 0.876 66 T N -2.816 111.674 114.554 -0.106 0.000 2.905 66 T HA 0.316 4.656 4.350 -0.018 0.000 0.283 66 T C 1.443 175.957 174.700 -0.309 0.000 1.031 66 T CA -0.054 62.060 62.100 0.023 0.000 1.002 66 T CB 0.543 69.522 68.868 0.184 0.000 1.200 66 T HN 0.310 8.550 8.240 -0.000 0.000 0.560 67 S N 0.271 115.862 115.700 -0.182 0.000 2.387 67 S HA -0.189 4.270 4.470 -0.018 0.000 0.230 67 S C 1.917 176.165 174.600 -0.586 0.000 1.035 67 S CA 1.912 59.831 58.200 -0.468 0.000 1.014 67 S CB -1.790 61.279 63.200 -0.219 0.000 0.836 67 S HN 0.811 9.121 8.310 -0.000 0.000 0.466 68 T N 2.674 117.118 114.554 -0.182 0.000 2.665 68 T HA -0.162 4.177 4.350 -0.018 0.000 0.268 68 T C 1.514 176.200 174.700 -0.023 0.000 1.035 68 T CA 1.764 63.845 62.100 -0.032 0.000 1.151 68 T CB -0.765 68.139 68.868 0.060 0.000 0.862 68 T HN 0.523 8.763 8.240 -0.000 0.000 0.438 69 D N 0.680 121.068 120.400 -0.019 0.000 2.104 69 D HA -0.088 4.541 4.640 -0.018 0.000 0.194 69 D C 2.310 178.682 176.300 0.118 0.000 0.994 69 D CA 1.096 55.214 54.000 0.195 0.000 0.830 69 D CB -0.299 40.607 40.800 0.176 0.000 0.959 69 D HN 0.231 8.601 8.370 -0.000 0.000 0.452 70 V N 1.663 121.446 119.914 -0.219 0.000 2.295 70 V HA -0.227 3.883 4.120 -0.018 0.000 0.246 70 V C 2.282 178.460 176.094 0.139 0.000 1.049 70 V CA 1.639 63.848 62.300 -0.151 0.000 1.024 70 V CB -0.655 30.921 31.823 -0.413 0.000 0.648 70 V HN 0.211 8.401 8.190 -0.000 0.000 0.447 71 H N -0.193 118.918 119.070 0.069 0.000 2.321 71 H HA -0.069 4.477 4.556 -0.016 0.000 0.300 71 H C 2.365 177.774 175.328 0.134 0.000 1.087 71 H CA 1.664 57.769 56.048 0.095 0.000 1.319 71 H CB -0.804 29.011 29.762 0.088 0.000 1.379 71 H HN 0.292 8.572 8.280 -0.000 0.000 0.501 72 V N 1.150 121.241 119.914 0.295 0.000 2.358 72 V HA -0.222 3.887 4.120 -0.018 0.000 0.246 72 V C 2.334 178.656 176.094 0.380 0.000 1.047 72 V CA 1.631 64.089 62.300 0.263 0.000 1.035 72 V CB -0.845 31.035 31.823 0.094 0.000 0.658 72 V HN 0.222 8.412 8.190 -0.000 0.000 0.452 73 F N 1.517 121.650 119.950 0.306 0.000 2.126 73 F HA -0.224 4.292 4.527 -0.017 0.000 0.299 73 F C 2.445 178.266 175.800 0.034 0.000 1.096 73 F CA 2.303 60.342 58.000 0.066 0.000 1.255 73 F CB -0.286 38.543 39.000 -0.285 0.000 0.997 73 F HN 0.253 8.553 8.300 -0.000 0.000 0.479 74 E N -0.256 119.931 120.200 -0.021 0.000 2.118 74 E HA -0.173 4.166 4.350 -0.018 0.000 0.195 74 E C 2.027 178.540 176.600 -0.145 0.000 0.992 74 E CA 1.772 58.095 56.400 -0.129 0.000 0.804 74 E CB -0.161 29.571 29.700 0.053 0.000 0.741 74 E HN 0.337 8.697 8.360 -0.000 0.000 0.458 75 V N 0.548 120.438 119.914 -0.039 0.000 2.446 75 V HA -0.074 4.035 4.120 -0.018 0.000 0.244 75 V C 2.298 178.368 176.094 -0.039 0.000 1.039 75 V CA 1.451 63.739 62.300 -0.019 0.000 1.045 75 V CB -0.329 31.522 31.823 0.046 0.000 0.681 75 V HN 0.424 8.614 8.190 -0.000 0.000 0.459 76 A N 0.040 122.852 122.820 -0.013 0.000 1.968 76 A HA -0.115 4.194 4.320 -0.018 0.000 0.217 76 A C 2.106 179.646 177.584 -0.073 0.000 1.169 76 A CA 1.627 53.682 52.037 0.029 0.000 0.638 76 A CB -0.468 18.661 19.000 0.214 0.000 0.812 76 A HN 0.423 8.573 8.150 -0.000 0.000 0.446 77 L N 1.018 122.071 121.223 -0.282 0.000 1.971 77 L HA -0.094 4.235 4.340 -0.018 0.000 0.215 77 L C -0.565 176.200 176.870 -0.175 0.000 1.072 77 L CA 2.931 57.568 54.840 -0.339 0.000 0.758 77 L CB -1.306 40.325 42.059 -0.714 0.000 0.889 77 L HN 0.223 8.453 8.230 -0.000 0.000 0.433 78 P HA -0.162 4.258 4.420 -0.000 0.000 0.217 78 P C 2.109 179.371 177.300 -0.063 0.000 1.150 78 P CA 1.166 64.211 63.100 -0.091 0.000 0.832 78 P CB -0.103 31.550 31.700 -0.078 0.000 0.787 79 L N -0.780 120.408 121.223 -0.057 0.000 2.013 79 L HA -0.175 4.155 4.340 -0.018 0.000 0.212 79 L C 2.561 179.397 176.870 -0.057 0.000 1.073 79 L CA 1.767 56.582 54.840 -0.042 0.000 0.753 79 L CB -1.714 40.332 42.059 -0.021 0.000 0.890 79 L HN -0.102 8.128 8.230 -0.000 0.000 0.432 80 I N -0.414 120.121 120.570 -0.058 0.000 2.286 80 I HA -0.241 3.918 4.170 -0.018 0.000 0.245 80 I C 2.408 178.489 176.117 -0.061 0.000 1.104 80 I CA 1.217 62.474 61.300 -0.072 0.000 1.397 80 I CB -0.563 37.412 38.000 -0.041 0.000 1.072 80 I HN 0.352 8.562 8.210 -0.000 0.000 0.417 81 K N -0.174 120.199 120.400 -0.045 0.000 2.365 81 K HA -0.151 4.159 4.320 -0.018 0.000 0.199 81 K C 1.601 178.189 176.600 -0.020 0.000 1.045 81 K CA 1.405 57.678 56.287 -0.023 0.000 0.962 81 K CB -0.259 32.230 32.500 -0.017 0.000 0.759 81 K HN 0.184 8.434 8.250 -0.000 0.000 0.469 82 D N 2.128 122.509 120.400 -0.031 0.000 2.103 82 D HA -0.162 4.468 4.640 -0.018 0.000 0.199 82 D C 2.029 178.312 176.300 -0.028 0.000 0.978 82 D CA 1.380 55.364 54.000 -0.026 0.000 0.829 82 D CB -0.008 40.775 40.800 -0.029 0.000 0.981 82 D HN 0.360 8.730 8.370 -0.000 0.000 0.464 83 L N -0.999 120.194 121.223 -0.050 0.000 2.141 83 L HA -0.003 4.326 4.340 -0.018 0.000 0.209 83 L C 2.108 178.959 176.870 -0.031 0.000 1.094 83 L CA 0.954 55.757 54.840 -0.062 0.000 0.763 83 L CB -0.508 41.472 42.059 -0.132 0.000 0.908 83 L HN -0.118 8.112 8.230 -0.000 0.000 0.437 84 V N 1.034 120.939 119.914 -0.014 0.000 2.358 84 V HA -0.226 3.884 4.120 -0.018 0.000 0.246 84 V C 3.053 179.173 176.094 0.044 0.000 1.047 84 V CA 1.821 64.148 62.300 0.046 0.000 1.035 84 V CB -1.055 30.815 31.823 0.079 0.000 0.658 84 V HN 0.640 8.830 8.190 -0.000 0.000 0.452 85 A N 0.214 123.047 122.820 0.023 0.000 2.066 85 A HA -0.109 4.200 4.320 -0.018 0.000 0.218 85 A C 2.285 179.875 177.584 0.012 0.000 1.157 85 A CA 1.717 53.765 52.037 0.018 0.000 0.670 85 A CB -0.385 18.621 19.000 0.009 0.000 0.804 85 A HN 0.673 8.823 8.150 -0.000 0.000 0.453 86 S N -1.131 114.573 115.700 0.006 0.000 2.557 86 S HA 0.223 4.683 4.470 -0.018 0.000 0.223 86 S C 0.682 175.288 174.600 0.009 0.000 0.969 86 S CA 0.416 58.618 58.200 0.004 0.000 0.927 86 S CB -0.477 62.721 63.200 -0.003 0.000 0.806 86 S HN 0.358 8.668 8.310 -0.000 0.000 0.489 87 S N 1.427 117.138 115.700 0.018 0.000 2.549 87 S HA 0.273 4.732 4.470 -0.018 0.000 0.279 87 S C 1.121 175.737 174.600 0.027 0.000 1.321 87 S CA -0.566 57.651 58.200 0.029 0.000 1.054 87 S CB 0.525 63.756 63.200 0.052 0.000 0.899 87 S HN 0.355 8.665 8.310 -0.000 0.000 0.497 88 K N 2.341 122.757 120.400 0.027 0.000 2.186 88 K HA 0.094 4.404 4.320 -0.018 0.000 0.202 88 K C -0.020 176.595 176.600 0.024 0.000 1.052 88 K CA 0.512 56.812 56.287 0.022 0.000 0.965 88 K CB -0.149 32.364 32.500 0.021 0.000 0.746 88 K HN 0.587 8.837 8.250 -0.000 0.000 0.457 89 D N 0.775 121.197 120.400 0.035 0.000 2.464 89 D HA 0.255 4.884 4.640 -0.018 0.000 0.243 89 D C 1.209 177.538 176.300 0.049 0.000 1.104 89 D CA -0.093 53.929 54.000 0.036 0.000 0.883 89 D CB 0.967 41.791 40.800 0.041 0.000 1.050 89 D HN -0.052 8.318 8.370 -0.000 0.000 0.524 90 V N 4.392 124.323 119.914 0.029 0.000 2.273 90 V HA -0.140 3.969 4.120 -0.018 0.000 0.248 90 V C 1.899 178.053 176.094 0.100 0.000 1.023 90 V CA 4.460 66.776 62.300 0.027 0.000 1.055 90 V CB -1.537 30.260 31.823 -0.043 0.000 0.692 90 V HN 1.056 9.246 8.190 -0.000 0.000 0.491 91 K N -3.004 117.437 120.400 0.069 0.000 8.138 91 K HA -0.205 4.104 4.320 -0.018 0.000 0.202 91 K C 2.611 179.268 176.600 0.095 0.000 1.582 91 K CA 2.499 58.809 56.287 0.038 0.000 0.960 91 K CB -2.340 30.176 32.500 0.026 0.000 0.376 91 K HN 2.420 10.670 8.250 -0.000 0.000 0.454 92 S N 0.286 116.041 115.700 0.092 0.000 2.377 92 S HA -0.054 4.405 4.470 -0.018 0.000 0.223 92 S C 2.217 176.904 174.600 0.146 0.000 1.030 92 S CA 2.384 60.640 58.200 0.093 0.000 0.970 92 S CB -0.395 62.848 63.200 0.071 0.000 0.830 92 S HN 1.130 9.440 8.310 -0.000 0.000 0.473 93 T N 1.107 115.776 114.554 0.192 0.000 2.685 93 T HA -0.140 4.199 4.350 -0.018 0.000 0.268 93 T C 1.427 176.296 174.700 0.280 0.000 1.034 93 T CA 2.012 64.274 62.100 0.270 0.000 1.149 93 T CB -0.644 68.342 68.868 0.196 0.000 0.860 93 T HN 0.495 8.735 8.240 -0.000 0.000 0.449 94 Y N 1.753 122.100 120.300 0.079 0.000 2.133 94 Y HA -0.160 4.380 4.550 -0.017 0.000 0.287 94 Y C 3.106 179.007 175.900 0.002 0.000 1.134 94 Y CA 1.575 59.699 58.100 0.040 0.000 1.133 94 Y CB -0.954 37.511 38.460 0.009 0.000 0.987 94 Y HN 0.365 8.645 8.280 -0.000 0.000 0.502 95 T N -3.717 110.929 114.554 0.154 0.000 2.788 95 T HA -0.175 4.164 4.350 -0.018 0.000 0.268 95 T C 1.833 176.496 174.700 -0.061 0.000 1.044 95 T CA 1.879 64.001 62.100 0.037 0.000 1.139 95 T CB -0.962 67.927 68.868 0.034 0.000 0.867 95 T HN 0.235 8.475 8.240 -0.000 0.000 0.454 96 T N 0.975 115.494 114.554 -0.059 0.000 2.668 96 T HA 0.002 4.342 4.350 -0.018 0.000 0.258 96 T C 0.926 175.410 174.700 -0.360 0.000 1.051 96 T CA 1.121 63.081 62.100 -0.233 0.000 1.155 96 T CB -0.562 68.122 68.868 -0.306 0.000 0.864 96 T HN 0.528 8.768 8.240 -0.000 0.000 0.413 97 Y N 2.406 122.647 120.300 -0.099 0.000 2.676 97 Y HA 0.228 4.767 4.550 -0.017 0.000 0.331 97 Y C 1.953 177.734 175.900 -0.200 0.000 1.128 97 Y CA -0.696 57.336 58.100 -0.113 0.000 1.360 97 Y CB -0.609 37.808 38.460 -0.072 0.000 1.176 97 Y HN 0.224 8.504 8.280 -0.000 0.000 0.518 98 R N -1.077 119.279 120.500 -0.241 0.000 2.152 98 R HA -0.167 4.162 4.340 -0.018 0.000 0.232 98 R C 0.978 177.146 176.300 -0.220 0.000 1.117 98 R CA 1.770 57.703 56.100 -0.279 0.000 0.981 98 R CB -0.573 29.536 30.300 -0.318 0.000 0.870 98 R HN 0.357 8.627 8.270 -0.000 0.000 0.451 99 H N 1.070 120.146 119.070 0.010 0.000 2.363 99 H HA 0.057 4.606 4.556 -0.012 0.000 0.301 99 H C 2.278 177.646 175.328 0.066 0.000 1.074 99 H CA 1.423 57.476 56.048 0.009 0.000 1.354 99 H CB -0.166 29.573 29.762 -0.039 0.000 1.397 99 H HN 0.215 8.495 8.280 -0.000 0.000 0.516 100 I N 0.757 121.436 120.570 0.182 0.000 2.226 100 I HA -0.247 3.912 4.170 -0.018 0.000 0.245 100 I C 2.471 178.763 176.117 0.291 0.000 1.100 100 I CA 0.911 62.361 61.300 0.248 0.000 1.374 100 I CB -0.281 37.843 38.000 0.207 0.000 1.057 100 I HN 0.102 8.312 8.210 -0.000 0.000 0.413 101 L N 0.693 121.978 121.223 0.103 0.000 2.046 101 L HA -0.212 4.118 4.340 -0.018 0.000 0.208 101 L C 2.834 179.736 176.870 0.053 0.000 1.077 101 L CA 1.607 56.444 54.840 -0.005 0.000 0.747 101 L CB -0.571 41.343 42.059 -0.242 0.000 0.896 101 L HN 0.338 8.568 8.230 -0.000 0.000 0.432 102 R N -0.753 119.800 120.500 0.088 0.000 2.115 102 R HA -0.228 4.101 4.340 -0.018 0.000 0.230 102 R C 2.050 178.472 176.300 0.204 0.000 1.111 102 R CA 1.476 57.651 56.100 0.126 0.000 0.976 102 R CB -1.142 29.229 30.300 0.118 0.000 0.870 102 R HN 0.424 8.694 8.270 -0.000 0.000 0.445 103 W N 1.164 122.488 121.300 0.041 0.000 2.409 103 W HA 0.050 4.699 4.660 -0.018 0.000 0.299 103 W C 1.539 178.135 176.519 0.128 0.000 1.203 103 W CA 0.759 58.139 57.345 0.058 0.000 1.298 103 W CB 0.021 29.491 29.460 0.016 0.000 1.127 103 W HN -0.058 8.122 8.180 -0.000 0.000 0.528 104 I N 1.190 121.841 120.570 0.134 0.000 2.151 104 I HA -0.317 3.843 4.170 -0.018 0.000 0.243 104 I C 2.069 178.174 176.117 -0.019 0.000 1.080 104 I CA 2.294 63.612 61.300 0.030 0.000 1.339 104 I CB -1.650 36.456 38.000 0.177 0.000 1.039 104 I HN 0.058 8.268 8.210 -0.000 0.000 0.409 105 D N -0.353 120.071 120.400 0.040 0.000 2.144 105 D HA -0.250 4.379 4.640 -0.018 0.000 0.199 105 D C 2.182 178.484 176.300 0.004 0.000 0.984 105 D CA 1.116 55.139 54.000 0.039 0.000 0.834 105 D CB -0.142 40.706 40.800 0.080 0.000 0.955 105 D HN 0.373 8.743 8.370 -0.000 0.000 0.465 106 Y N 0.004 120.248 120.300 -0.095 0.000 2.133 106 Y HA -0.152 4.391 4.550 -0.011 0.000 0.287 106 Y C 2.193 177.949 175.900 -0.239 0.000 1.134 106 Y CA 1.464 59.510 58.100 -0.090 0.000 1.133 106 Y CB -0.089 38.372 38.460 0.001 0.000 0.987 106 Y HN -0.085 8.195 8.280 -0.000 0.000 0.502 107 M N 0.565 119.954 119.600 -0.351 0.000 2.175 107 M HA -0.210 4.259 4.480 -0.018 0.000 0.264 107 M C 2.201 177.978 176.300 -0.872 0.000 1.063 107 M CA 1.871 56.691 55.300 -0.799 0.000 1.119 107 M CB -1.408 30.222 32.600 -1.617 0.000 1.377 107 M HN 0.561 8.851 8.290 -0.000 0.000 0.415 108 Q N -0.447 118.975 119.800 -0.630 0.000 2.119 108 Q HA -0.123 4.206 4.340 -0.018 0.000 0.201 108 Q C 1.499 177.412 176.000 -0.144 0.000 0.972 108 Q CA 1.277 56.974 55.803 -0.176 0.000 0.847 108 Q CB -0.421 28.397 28.738 0.134 0.000 0.903 108 Q HN 0.505 8.775 8.270 -0.000 0.000 0.433 109 N N 0.672 119.256 118.700 -0.192 0.000 2.207 109 N HA -0.068 4.661 4.740 -0.018 0.000 0.182 109 N C 1.895 177.275 175.510 -0.217 0.000 1.020 109 N CA 0.805 53.751 53.050 -0.172 0.000 0.858 109 N CB -0.046 38.339 38.487 -0.171 0.000 0.991 109 N HN 0.190 8.570 8.380 -0.000 0.000 0.427 110 L N 1.572 122.597 121.223 -0.331 0.000 2.012 110 L HA -0.084 4.246 4.340 -0.018 0.000 0.210 110 L C 1.755 178.542 176.870 -0.138 0.000 1.073 110 L CA 1.545 56.227 54.840 -0.263 0.000 0.748 110 L CB -0.354 41.544 42.059 -0.269 0.000 0.891 110 L HN 0.106 8.336 8.230 -0.000 0.000 0.431 111 L N -0.716 120.418 121.223 -0.148 0.000 2.611 111 L HA 0.103 4.433 4.340 -0.018 0.000 0.229 111 L C 0.339 177.192 176.870 -0.027 0.000 1.137 111 L CA -0.005 54.799 54.840 -0.060 0.000 0.901 111 L CB -0.490 41.533 42.059 -0.060 0.000 1.098 111 L HN 0.293 8.523 8.230 -0.000 0.000 0.456 112 E N -0.298 119.873 120.200 -0.048 0.000 2.297 112 E HA -0.174 4.165 4.350 -0.018 0.000 0.228 112 E C -0.131 176.473 176.600 0.007 0.000 1.213 112 E CA -0.161 56.226 56.400 -0.023 0.000 0.712 112 E CB -1.530 28.159 29.700 -0.018 0.000 1.202 112 E HN 0.159 8.519 8.360 -0.000 0.000 0.376 113 V N 1.714 121.644 119.914 0.026 0.000 2.763 113 V HA -0.029 4.080 4.120 -0.018 0.000 0.306 113 V C 1.187 177.302 176.094 0.035 0.000 1.059 113 V CA 0.723 63.058 62.300 0.058 0.000 1.138 113 V CB 1.281 33.175 31.823 0.118 0.000 0.940 113 V HN 0.478 8.668 8.190 -0.000 0.000 0.489 114 S N 3.191 118.910 115.700 0.031 0.000 2.560 114 S HA 0.035 4.495 4.470 -0.018 0.000 0.284 114 S C 1.475 176.088 174.600 0.021 0.000 1.327 114 S CA -0.029 58.184 58.200 0.020 0.000 1.055 114 S CB 0.950 64.159 63.200 0.016 0.000 0.868 114 S HN 1.115 9.425 8.310 -0.000 0.000 0.506 115 S N 1.315 117.026 115.700 0.017 0.000 2.420 115 S HA -0.207 4.252 4.470 -0.018 0.000 0.237 115 S C 1.778 176.390 174.600 0.019 0.000 1.023 115 S CA 1.630 59.841 58.200 0.019 0.000 0.991 115 S CB -1.363 61.847 63.200 0.016 0.000 0.792 115 S HN 0.924 9.234 8.310 -0.000 0.000 0.488 116 T N 1.111 115.675 114.554 0.015 0.000 2.857 116 T HA -0.071 4.268 4.350 -0.018 0.000 0.266 116 T C 1.185 175.892 174.700 0.012 0.000 1.048 116 T CA 1.507 63.614 62.100 0.012 0.000 1.139 116 T CB -0.614 68.259 68.868 0.009 0.000 0.874 116 T HN 0.434 8.674 8.240 -0.000 0.000 0.455 117 D N 0.357 120.765 120.400 0.013 0.000 2.348 117 D HA 0.152 4.781 4.640 -0.018 0.000 0.211 117 D C 0.801 177.109 176.300 0.015 0.000 0.998 117 D CA 0.253 54.257 54.000 0.008 0.000 0.873 117 D CB 0.009 40.813 40.800 0.007 0.000 0.925 117 D HN 0.340 8.710 8.370 -0.000 0.000 0.524 118 K N 0.860 121.277 120.400 0.029 0.000 2.382 118 K HA 0.126 4.435 4.320 -0.018 0.000 0.275 118 K C -0.374 176.247 176.600 0.036 0.000 1.009 118 K CA -0.444 55.869 56.287 0.043 0.000 0.970 118 K CB 0.583 33.109 32.500 0.042 0.000 0.934 118 K HN -0.116 8.134 8.250 -0.000 0.000 0.479 119 L N 3.361 124.610 121.223 0.043 0.000 2.278 119 L HA 0.255 4.584 4.340 -0.018 0.000 0.287 119 L C -0.369 176.534 176.870 0.056 0.000 1.072 119 L CA 0.457 55.321 54.840 0.041 0.000 0.819 119 L CB 0.139 42.216 42.059 0.030 0.000 1.176 119 L HN 0.758 8.988 8.230 -0.000 0.000 0.435 120 E N 5.359 125.597 120.200 0.064 0.000 2.265 120 E HA 0.283 4.622 4.350 -0.018 0.000 0.272 120 E C -0.486 176.180 176.600 0.110 0.000 1.067 120 E CA -0.273 56.173 56.400 0.077 0.000 0.900 120 E CB -0.010 29.730 29.700 0.066 0.000 1.017 120 E HN 0.569 8.929 8.360 -0.000 0.000 0.431 121 I N 3.311 123.933 120.570 0.086 0.000 2.395 121 I HA 0.085 4.244 4.170 -0.018 0.000 0.289 121 I C 1.710 177.860 176.117 0.056 0.000 1.023 121 I CA -0.259 61.077 61.300 0.059 0.000 1.350 121 I CB 1.492 39.397 38.000 -0.159 0.000 1.409 121 I HN 0.819 9.028 8.210 -0.000 0.000 0.507 122 N N 4.491 123.272 118.700 0.136 0.000 2.080 122 N HA -0.125 4.604 4.740 -0.018 0.000 0.189 122 N C 0.037 175.604 175.510 0.095 0.000 1.036 122 N CA 0.891 53.943 53.050 0.004 0.000 0.846 122 N CB 0.134 38.438 38.487 -0.305 0.000 1.015 122 N HN 0.572 8.952 8.380 -0.000 0.000 0.423 123 H N 0.000 119.151 119.070 0.134 0.000 2.539 123 H HA 0.000 4.545 4.556 -0.019 0.000 0.296 123 H CA 0.000 56.105 56.048 0.094 0.000 1.023 123 H CB 0.000 29.804 29.762 0.070 0.000 1.292 123 H HN 0.000 8.280 8.280 -0.000 0.000 0.496