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 2kqr_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMTVYICPE TGDDGNDGSE LKPLRTLYQA MIITKSSKGD FLIRTKKDGK DATA SEQUENCE QVWEAASKTA LKKSWKRYEQ EMLKNEKVAA KMLEKDATEV GVKAALEEAK DATA SEQUENCE KVQIELDTSL SYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.931 3.960 -0.049 0.000 0.244 -1 G C 0.000 174.856 174.900 -0.073 0.000 0.946 -1 G CA 0.000 45.070 45.100 -0.051 0.000 0.502 0 S N 0.157 115.805 115.700 -0.088 0.000 3.471 0 S HA -0.281 4.105 4.470 -0.141 0.000 0.577 0 S C -0.620 173.891 174.600 -0.148 0.000 0.626 0 S CA 0.410 58.529 58.200 -0.134 0.000 1.399 0 S CB -0.491 62.617 63.200 -0.153 0.000 0.984 0 S HN 0.037 8.302 8.310 -0.075 0.000 0.905 1 M N 5.598 125.113 119.600 -0.142 0.000 2.146 1 M HA 0.033 4.453 4.480 -0.101 0.000 0.352 1 M C -0.803 175.361 176.300 -0.226 0.000 1.343 1 M CA 0.474 55.698 55.300 -0.127 0.000 1.115 1 M CB 0.771 33.336 32.600 -0.059 0.000 1.657 1 M HN 0.270 8.484 8.290 -0.127 0.000 0.471 2 T N 8.790 123.196 114.554 -0.246 0.000 2.761 2 T HA 0.213 4.545 4.350 -0.506 -0.285 0.296 2 T C -0.243 174.211 174.700 -0.410 0.000 0.934 2 T CA 0.255 62.104 62.100 -0.419 0.000 1.091 2 T CB 0.379 68.960 68.868 -0.479 0.000 0.896 2 T HN 0.185 8.320 8.240 -0.174 0.000 0.515 3 V N 6.547 126.255 119.914 -0.343 0.000 2.435 3 V HA 0.459 4.734 4.120 -0.063 -0.193 0.290 3 V C -1.093 174.801 176.094 -0.333 0.000 1.030 3 V CA -2.218 60.005 62.300 -0.130 0.000 0.881 3 V CB 1.038 32.983 31.823 0.203 0.000 0.983 3 V HN -0.097 7.885 8.190 -0.347 0.000 0.445 4 Y N 5.327 125.549 120.300 -0.130 0.000 2.330 4 Y HA 0.724 5.325 4.550 -0.325 -0.246 0.336 4 Y C -0.169 175.767 175.900 0.061 0.000 1.036 4 Y CA -1.471 56.466 58.100 -0.272 0.000 1.125 4 Y CB 2.119 40.144 38.460 -0.725 0.000 1.194 4 Y HN 0.395 8.649 8.280 0.146 0.113 0.469 5 I N 1.166 121.961 120.570 0.375 0.000 2.389 5 I HA 0.314 4.853 4.170 0.263 -0.212 0.288 5 I C -1.349 175.024 176.117 0.427 0.000 0.999 5 I CA -1.369 60.133 61.300 0.336 0.000 1.129 5 I CB 1.943 40.077 38.000 0.225 0.000 1.288 5 I HN 0.929 9.401 8.210 0.436 0.000 0.444 6 C N 7.835 127.320 119.300 0.308 0.000 2.521 6 C HA 0.530 5.092 4.460 0.170 0.000 0.291 6 C C -1.850 173.214 174.990 0.123 0.000 1.074 6 C CA -2.733 56.404 59.018 0.197 0.000 1.495 6 C CB 1.786 29.627 27.740 0.169 0.000 1.862 6 C HN 1.037 9.337 8.230 0.266 0.090 0.418 7 P HA -0.132 4.464 4.420 0.071 -0.133 0.222 7 P C -0.039 177.289 177.300 0.047 0.000 1.147 7 P CA 1.502 64.642 63.100 0.067 0.000 0.790 7 P CB 0.058 31.792 31.700 0.057 0.000 0.780 8 E N -2.820 117.404 120.200 0.039 0.000 2.014 8 E HA -0.228 4.133 4.350 0.018 0.000 0.190 8 E C 0.213 176.828 176.600 0.026 0.000 0.980 8 E CA 2.294 58.708 56.400 0.022 0.000 0.807 8 E CB -0.452 29.251 29.700 0.004 0.000 0.770 8 E HN 0.431 8.753 8.360 0.045 0.065 0.451 9 T N -5.156 109.418 114.554 0.033 0.000 3.044 9 T HA 0.224 4.589 4.350 0.026 0.000 0.260 9 T C 0.791 175.524 174.700 0.055 0.000 1.019 9 T CA -1.272 60.849 62.100 0.034 0.000 0.921 9 T CB 0.627 69.508 68.868 0.022 0.000 1.053 9 T HN -0.338 7.925 8.240 0.038 0.000 0.533 10 G N 1.453 110.298 108.800 0.076 0.000 2.782 10 G HA2 0.283 4.292 3.960 0.081 0.000 0.201 10 G HA3 0.283 4.506 3.960 0.119 -0.190 0.201 10 G C -1.814 173.129 174.900 0.072 0.000 1.374 10 G CA -1.118 44.036 45.100 0.090 0.000 1.039 10 G HN -0.414 7.923 8.290 0.078 0.000 0.576 11 D N -2.021 118.425 120.400 0.078 0.000 2.769 11 D HA 0.140 4.813 4.640 0.055 0.000 0.219 11 D C -0.821 175.520 176.300 0.068 0.000 1.245 11 D CA 0.196 54.233 54.000 0.062 0.000 0.801 11 D CB 3.865 44.694 40.800 0.049 0.000 1.598 11 D HN 0.179 8.500 8.370 0.094 0.105 0.485 12 D N 4.900 125.336 120.400 0.060 0.000 2.263 12 D HA -0.214 4.475 4.640 0.081 0.000 0.208 12 D C 1.068 177.407 176.300 0.064 0.000 0.971 12 D CA 2.031 56.071 54.000 0.066 0.000 0.867 12 D CB 0.053 40.884 40.800 0.051 0.000 0.929 12 D HN 0.375 8.774 8.370 0.050 0.000 0.492 13 G N -3.329 105.502 108.800 0.052 0.000 3.141 13 G HA2 0.056 4.044 3.960 0.047 0.000 0.218 13 G HA3 0.056 4.063 3.960 0.038 -0.025 0.218 13 G C -0.644 174.286 174.900 0.050 0.000 1.170 13 G CA -0.470 44.658 45.100 0.046 0.000 0.769 13 G HN 0.145 8.818 8.290 0.048 -0.354 0.546 14 N N 1.578 120.314 118.700 0.060 0.000 2.418 14 N HA 0.089 4.861 4.740 0.052 0.000 0.283 14 N C -0.421 175.129 175.510 0.066 0.000 1.267 14 N CA -0.313 52.774 53.050 0.062 0.000 0.975 14 N CB 1.065 39.595 38.487 0.072 0.000 1.167 14 N HN -0.594 7.658 8.380 0.067 0.168 0.581 15 D N -1.291 119.148 120.400 0.065 0.000 2.355 15 D HA -0.058 4.619 4.640 0.062 0.000 0.218 15 D C 0.516 176.866 176.300 0.083 0.000 1.004 15 D CA 1.056 55.096 54.000 0.066 0.000 0.880 15 D CB 0.676 41.509 40.800 0.054 0.000 0.911 15 D HN 0.219 8.626 8.370 0.062 0.000 0.528 16 G N -0.151 108.709 108.800 0.100 0.000 2.225 16 G HA2 -0.371 3.716 3.960 0.144 0.000 0.264 16 G HA3 -0.371 3.661 3.960 0.121 0.000 0.264 16 G C -0.937 174.061 174.900 0.164 0.000 1.060 16 G CA 0.263 45.440 45.100 0.129 0.000 0.833 16 G HN -0.234 8.048 8.290 0.095 0.064 0.498 17 S N -2.372 113.412 115.700 0.141 0.000 2.738 17 S HA 0.279 4.907 4.470 0.263 0.000 0.284 17 S C 0.165 174.776 174.600 0.017 0.000 1.146 17 S CA -2.215 56.067 58.200 0.136 0.000 0.997 17 S CB 2.960 66.190 63.200 0.050 0.000 1.081 17 S HN -0.633 7.680 8.310 0.107 0.062 0.553 18 E N 0.531 120.502 120.200 -0.381 0.000 2.204 18 E HA -0.225 3.678 4.350 -0.744 0.000 0.194 18 E C 0.561 177.112 176.600 -0.081 0.000 0.989 18 E CA 2.741 58.779 56.400 -0.604 0.000 0.824 18 E CB -0.132 29.011 29.700 -0.929 0.000 0.756 18 E HN 0.471 8.597 8.360 -0.390 0.000 0.477 19 L N -5.053 116.138 121.223 -0.053 0.000 2.307 19 L HA -0.058 4.298 4.340 0.026 0.000 0.211 19 L C 0.943 177.842 176.870 0.048 0.000 1.099 19 L CA 0.627 55.473 54.840 0.011 0.000 0.816 19 L CB 0.001 42.059 42.059 -0.002 0.000 0.952 19 L HN -0.435 7.717 8.230 -0.086 0.027 0.455 20 K N -2.284 118.151 120.400 0.058 0.000 2.842 20 K HA 0.351 4.718 4.320 0.079 0.000 0.176 20 K C -2.837 173.832 176.600 0.115 0.000 1.080 20 K CA -2.759 53.575 56.287 0.079 0.000 0.954 20 K CB 0.418 32.955 32.500 0.062 0.000 1.203 20 K HN -0.603 7.562 8.250 0.044 0.111 0.611 21 P HA 0.133 4.915 4.420 0.229 -0.224 0.274 21 P C -0.764 176.638 177.300 0.170 0.000 1.231 21 P CA -0.524 62.709 63.100 0.221 0.000 0.790 21 P CB 1.017 32.926 31.700 0.348 0.000 0.951 22 L N 0.735 122.060 121.223 0.170 0.000 2.479 22 L HA 0.423 5.073 4.340 0.113 -0.243 0.249 22 L C 1.214 178.163 176.870 0.131 0.000 1.178 22 L CA -1.037 53.883 54.840 0.133 0.000 0.811 22 L CB 1.093 43.226 42.059 0.123 0.000 1.187 22 L HN 0.397 8.743 8.230 0.194 0.000 0.480 23 R N -4.653 115.908 120.500 0.103 0.000 2.472 23 R HA 0.147 4.678 4.340 0.105 -0.127 0.279 23 R C -0.949 175.400 176.300 0.082 0.000 0.953 23 R CA -0.619 55.535 56.100 0.090 0.000 1.088 23 R CB 0.252 30.591 30.300 0.066 0.000 1.197 23 R HN 0.437 8.780 8.270 0.093 -0.017 0.536 24 T N -0.601 114.009 114.554 0.093 0.000 2.933 24 T HA 0.236 4.634 4.350 0.080 0.000 0.305 24 T C -1.043 173.717 174.700 0.101 0.000 1.092 24 T CA -1.675 60.482 62.100 0.094 0.000 1.008 24 T CB 3.604 72.534 68.868 0.103 0.000 1.102 24 T HN -0.933 7.301 8.240 0.103 0.068 0.469 25 L N 4.562 125.836 121.223 0.085 0.000 2.313 25 L HA -0.073 4.256 4.340 -0.018 0.000 0.214 25 L C 1.170 178.046 176.870 0.009 0.000 1.119 25 L CA 1.755 56.602 54.840 0.012 0.000 0.809 25 L CB -0.196 41.861 42.059 -0.004 0.000 0.933 25 L HN 0.573 8.856 8.230 0.088 0.000 0.449 26 Y N -0.179 120.112 120.300 -0.014 0.000 2.128 26 Y HA -0.503 4.090 4.550 0.073 0.000 0.284 26 Y C 1.330 177.262 175.900 0.054 0.000 1.154 26 Y CA 4.096 62.217 58.100 0.035 0.000 1.149 26 Y CB -0.303 38.170 38.460 0.022 0.000 0.976 26 Y HN -0.158 8.243 8.280 0.239 0.023 0.505 27 Q N -1.310 118.608 119.800 0.195 0.000 2.224 27 Q HA -0.366 4.031 4.340 0.095 0.000 0.203 27 Q C 1.605 177.637 176.000 0.054 0.000 0.970 27 Q CA 2.428 58.302 55.803 0.118 0.000 0.865 27 Q CB -1.004 27.818 28.738 0.140 0.000 0.922 27 Q HN 0.360 8.780 8.270 0.251 0.000 0.445 28 A N -0.136 122.686 122.820 0.003 0.000 1.902 28 A HA -0.280 4.099 4.320 0.098 0.000 0.217 28 A C 2.215 179.758 177.584 -0.068 0.000 1.181 28 A CA 3.061 55.085 52.037 -0.022 0.000 0.623 28 A CB -0.958 17.954 19.000 -0.147 0.000 0.818 28 A HN -0.509 7.531 8.150 0.002 0.111 0.443 29 M N -1.809 117.661 119.600 -0.216 0.000 2.254 29 M HA -0.311 4.113 4.480 -0.093 0.000 0.265 29 M C 2.757 179.149 176.300 0.153 0.000 1.066 29 M CA 3.971 59.222 55.300 -0.082 0.000 1.123 29 M CB 0.199 32.779 32.600 -0.034 0.000 1.388 29 M HN -0.573 7.578 8.290 -0.232 0.000 0.425 30 I N 0.252 120.913 120.570 0.152 0.000 2.163 30 I HA -0.432 3.992 4.170 0.423 0.000 0.240 30 I C 2.138 178.347 176.117 0.154 0.000 1.081 30 I CA 3.558 64.980 61.300 0.204 0.000 1.353 30 I CB -0.150 37.873 38.000 0.038 0.000 1.054 30 I HN -0.486 7.629 8.210 0.046 0.122 0.407 31 I N -1.513 119.129 120.570 0.120 0.000 2.286 31 I HA -0.435 3.788 4.170 0.088 0.000 0.248 31 I C 1.745 177.931 176.117 0.114 0.000 1.115 31 I CA 3.420 64.784 61.300 0.106 0.000 1.392 31 I CB -0.062 37.999 38.000 0.101 0.000 1.065 31 I HN 0.054 8.329 8.210 0.108 0.000 0.418 32 T N -4.094 110.551 114.554 0.152 0.000 3.021 32 T HA -0.059 4.343 4.350 0.086 0.000 0.245 32 T C 0.550 175.320 174.700 0.117 0.000 1.028 32 T CA 0.819 62.999 62.100 0.134 0.000 1.139 32 T CB 1.541 70.524 68.868 0.191 0.000 0.884 32 T HN -0.566 7.765 8.240 0.185 0.020 0.457 33 K N -0.895 119.596 120.400 0.151 0.000 3.130 33 K HA -0.310 4.229 4.320 0.142 -0.134 0.282 33 K C -0.551 176.057 176.600 0.014 0.000 1.145 33 K CA 1.177 57.532 56.287 0.114 0.000 0.831 33 K CB -1.414 31.169 32.500 0.138 0.000 1.226 33 K HN 0.157 8.401 8.250 0.184 0.116 0.478 34 S N -2.019 113.720 115.700 0.064 0.000 2.478 34 S HA 0.061 4.494 4.470 -0.062 0.000 0.222 34 S C 0.927 175.489 174.600 -0.064 0.000 1.008 34 S CA 0.929 59.121 58.200 -0.012 0.000 0.928 34 S CB 1.167 64.343 63.200 -0.039 0.000 0.781 34 S HN -0.514 7.860 8.310 0.181 0.044 0.518 35 S N -0.221 115.469 115.700 -0.017 0.000 1.825 35 S HA -0.504 3.811 4.470 -0.259 0.000 0.220 35 S C -0.451 174.174 174.600 0.042 0.000 0.934 35 S CA 3.391 61.448 58.200 -0.238 0.000 1.630 35 S CB -1.311 61.397 63.200 -0.819 0.000 2.171 35 S HN 0.424 8.773 8.310 0.117 0.032 0.545 36 K N -0.870 119.510 120.400 -0.033 0.000 2.397 36 K HA 0.151 4.481 4.320 0.017 0.000 0.202 36 K C 0.275 176.833 176.600 -0.069 0.000 1.022 36 K CA -0.492 55.777 56.287 -0.030 0.000 1.141 36 K CB 0.626 33.064 32.500 -0.104 0.000 0.857 36 K HN -0.167 7.917 8.250 -0.116 0.097 0.514 37 G N 0.481 109.199 108.800 -0.137 0.000 2.570 37 G HA2 -0.113 3.651 3.960 -0.327 0.000 0.276 37 G HA3 -0.113 3.454 3.960 -0.655 0.000 0.276 37 G C -1.255 173.193 174.900 -0.754 0.000 1.346 37 G CA -0.850 43.955 45.100 -0.492 0.000 1.034 37 G HN -0.542 7.694 8.290 0.078 0.101 0.512 38 D N -0.765 119.151 120.400 -0.808 0.000 2.347 38 D HA 0.019 4.420 4.640 -0.397 0.000 0.235 38 D C -1.609 174.194 176.300 -0.828 0.000 1.149 38 D CA 0.034 53.666 54.000 -0.612 0.000 0.850 38 D CB 0.279 40.842 40.800 -0.395 0.000 1.061 38 D HN 0.138 8.077 8.370 -0.718 0.000 0.487 39 F N 3.208 123.058 119.950 -0.166 0.000 2.477 39 F HA 0.428 4.935 4.527 -0.268 -0.140 0.335 39 F C -1.188 174.515 175.800 -0.162 0.000 1.130 39 F CA -1.739 56.151 58.000 -0.182 0.000 0.948 39 F CB 2.715 41.660 39.000 -0.091 0.000 1.154 39 F HN -0.282 7.925 8.300 -0.156 0.000 0.439 40 L N 1.823 122.979 121.223 -0.112 0.000 2.333 40 L HA 0.615 5.167 4.340 0.104 -0.150 0.280 40 L C -1.210 175.819 176.870 0.265 0.000 1.004 40 L CA -0.981 53.860 54.840 0.001 0.000 0.820 40 L CB 2.232 44.178 42.059 -0.189 0.000 1.247 40 L HN 0.984 9.044 8.230 -0.284 0.000 0.416 41 I N 1.654 122.462 120.570 0.397 0.000 2.404 41 I HA 0.460 5.120 4.170 0.549 -0.161 0.293 41 I C -1.019 175.374 176.117 0.460 0.000 0.992 41 I CA -1.687 59.882 61.300 0.447 0.000 1.149 41 I CB 2.934 41.077 38.000 0.238 0.000 1.315 41 I HN 1.117 9.513 8.210 0.310 0.000 0.446 42 R N 7.341 128.038 120.500 0.328 0.000 2.347 42 R HA 0.496 4.945 4.340 -0.242 -0.254 0.304 42 R C -0.544 175.714 176.300 -0.070 0.000 1.072 42 R CA 0.179 56.180 56.100 -0.165 0.000 0.980 42 R CB 1.066 30.973 30.300 -0.655 0.000 0.986 42 R HN 0.410 8.950 8.270 0.449 0.000 0.448 43 T N 6.038 120.544 114.554 -0.080 0.000 2.908 43 T HA 0.310 4.644 4.350 -0.026 0.000 0.290 43 T C -1.954 172.700 174.700 -0.076 0.000 1.034 43 T CA -1.903 60.172 62.100 -0.041 0.000 1.010 43 T CB 2.972 71.845 68.868 0.007 0.000 1.068 43 T HN 0.951 9.122 8.240 -0.115 0.000 0.481 44 K N 5.746 126.114 120.400 -0.053 0.000 2.316 44 K HA 0.569 4.991 4.320 -0.077 -0.148 0.267 44 K C -0.972 175.608 176.600 -0.034 0.000 1.025 44 K CA -0.844 55.410 56.287 -0.056 0.000 0.896 44 K CB 0.540 33.010 32.500 -0.051 0.000 1.124 44 K HN 0.252 8.481 8.250 -0.035 0.000 0.451 45 K N 5.160 125.540 120.400 -0.033 0.000 2.394 45 K HA 0.182 4.495 4.320 -0.012 0.000 0.260 45 K C -0.390 176.199 176.600 -0.018 0.000 0.967 45 K CA -0.788 55.489 56.287 -0.018 0.000 0.855 45 K CB 1.553 34.047 32.500 -0.011 0.000 1.101 45 K HN 0.745 8.872 8.250 -0.047 0.095 0.433 46 D N 7.275 127.667 120.400 -0.013 0.000 2.870 46 D HA -0.255 4.380 4.640 -0.009 0.000 0.228 46 D C -0.161 176.129 176.300 -0.016 0.000 1.147 46 D CA 0.571 54.564 54.000 -0.011 0.000 0.757 46 D CB -0.811 39.984 40.800 -0.008 0.000 1.091 46 D HN 0.930 9.294 8.370 -0.010 0.000 0.429 47 G N -5.981 102.806 108.800 -0.021 0.000 2.199 47 G HA2 -0.464 3.481 3.960 -0.024 0.000 0.254 47 G HA3 -0.464 3.483 3.960 -0.020 0.000 0.254 47 G C -0.622 174.257 174.900 -0.035 0.000 0.982 47 G CA -0.032 45.053 45.100 -0.024 0.000 0.632 47 G HN 0.352 8.599 8.290 -0.020 0.030 0.529 48 K N 2.051 122.427 120.400 -0.040 0.000 2.221 48 K HA 0.281 4.567 4.320 -0.057 0.000 0.258 48 K C -1.173 175.377 176.600 -0.083 0.000 0.944 48 K CA -1.460 54.793 56.287 -0.056 0.000 0.823 48 K CB 1.555 34.027 32.500 -0.046 0.000 1.113 48 K HN -0.345 7.694 8.250 -0.034 0.190 0.431 49 Q N 4.588 124.316 119.800 -0.120 0.000 2.295 49 Q HA 0.481 4.970 4.340 -0.169 -0.250 0.259 49 Q C -0.560 175.284 176.000 -0.259 0.000 0.976 49 Q CA -0.445 55.241 55.803 -0.195 0.000 0.923 49 Q CB -0.514 28.082 28.738 -0.235 0.000 1.185 49 Q HN 0.315 8.520 8.270 -0.109 0.000 0.410 50 V N -2.699 117.059 119.914 -0.260 0.000 3.102 50 V HA 0.599 4.544 4.120 -0.291 0.000 0.312 50 V C -2.062 173.885 176.094 -0.246 0.000 1.135 50 V CA -2.789 59.372 62.300 -0.231 0.000 1.022 50 V CB 3.226 35.016 31.823 -0.055 0.000 1.056 50 V HN 0.889 8.846 8.190 -0.210 0.107 0.436 51 W N 0.011 121.359 121.300 0.080 0.000 2.331 51 W HA 0.205 5.074 4.660 0.115 -0.140 0.306 51 W C -0.739 175.826 176.519 0.077 0.000 1.162 51 W CA -0.671 56.739 57.345 0.109 0.000 1.232 51 W CB 0.974 30.543 29.460 0.181 0.000 1.235 51 W HN 0.091 8.351 8.180 0.135 0.000 0.479 52 E N 3.526 123.912 120.200 0.311 0.000 2.199 52 E HA 0.390 4.840 4.350 0.167 0.000 0.269 52 E C -1.184 175.523 176.600 0.177 0.000 0.899 52 E CA -2.063 54.450 56.400 0.189 0.000 0.772 52 E CB 3.947 33.721 29.700 0.122 0.000 1.155 52 E HN 0.799 9.252 8.360 0.345 0.114 0.408 53 A N 6.375 129.267 122.820 0.120 0.000 2.488 53 A HA 0.048 4.568 4.320 0.082 -0.151 0.249 53 A C -0.025 177.616 177.584 0.095 0.000 1.083 53 A CA -0.233 51.856 52.037 0.087 0.000 0.768 53 A CB 0.283 19.310 19.000 0.046 0.000 1.017 53 A HN 0.526 8.738 8.150 0.104 0.000 0.496 54 A N 5.571 128.462 122.820 0.117 0.000 2.520 54 A HA -0.044 4.338 4.320 0.104 0.000 0.235 54 A C -0.698 176.939 177.584 0.088 0.000 1.065 54 A CA 0.524 52.631 52.037 0.116 0.000 0.764 54 A CB 0.610 19.702 19.000 0.154 0.000 1.002 54 A HN 0.449 8.678 8.150 0.131 0.000 0.502 55 S N 0.422 116.163 115.700 0.068 0.000 2.651 55 S HA 0.135 4.632 4.470 0.045 0.000 0.291 55 S C 1.165 175.791 174.600 0.043 0.000 1.141 55 S CA -1.969 56.261 58.200 0.050 0.000 1.027 55 S CB 1.837 65.062 63.200 0.042 0.000 1.043 55 S HN -0.005 8.346 8.310 0.067 0.000 0.530 56 K N 4.698 125.116 120.400 0.029 0.000 2.211 56 K HA -0.312 4.017 4.320 0.016 0.000 0.204 56 K C 1.711 178.324 176.600 0.022 0.000 1.047 56 K CA 3.792 60.089 56.287 0.017 0.000 0.935 56 K CB -0.167 32.335 32.500 0.003 0.000 0.728 56 K HN 0.709 8.974 8.250 0.025 0.000 0.452 57 T N -1.654 112.917 114.554 0.027 0.000 2.737 57 T HA -0.286 4.083 4.350 0.031 0.000 0.265 57 T C 1.365 176.090 174.700 0.042 0.000 1.038 57 T CA 3.765 65.884 62.100 0.032 0.000 1.144 57 T CB -0.654 68.232 68.868 0.030 0.000 0.866 57 T HN -0.554 7.675 8.240 0.027 0.027 0.434 58 A N 1.214 124.060 122.820 0.043 0.000 1.929 58 A HA -0.077 4.273 4.320 0.050 0.000 0.216 58 A C 2.090 179.704 177.584 0.049 0.000 1.176 58 A CA 2.429 54.495 52.037 0.048 0.000 0.628 58 A CB -0.931 18.099 19.000 0.049 0.000 0.816 58 A HN -0.688 7.486 8.150 0.041 0.000 0.444 59 L N -1.788 119.457 121.223 0.037 0.000 1.994 59 L HA -0.527 3.802 4.340 -0.018 0.000 0.208 59 L C 2.314 179.226 176.870 0.070 0.000 1.071 59 L CA 3.365 58.215 54.840 0.016 0.000 0.745 59 L CB -0.351 41.711 42.059 0.004 0.000 0.892 59 L HN 0.577 8.723 8.230 0.038 0.107 0.431 60 K N -2.427 118.015 120.400 0.070 0.000 2.147 60 K HA -0.399 4.025 4.320 0.174 0.000 0.205 60 K C 2.270 178.964 176.600 0.157 0.000 1.049 60 K CA 3.582 59.943 56.287 0.123 0.000 0.936 60 K CB -0.437 32.110 32.500 0.077 0.000 0.722 60 K HN 0.028 8.304 8.250 0.044 0.000 0.446 61 K N -0.540 119.927 120.400 0.111 0.000 2.147 61 K HA -0.252 4.127 4.320 0.098 0.000 0.205 61 K C 2.503 179.184 176.600 0.134 0.000 1.049 61 K CA 2.850 59.198 56.287 0.102 0.000 0.936 61 K CB -0.419 32.123 32.500 0.070 0.000 0.722 61 K HN -0.360 7.846 8.250 0.086 0.096 0.446 62 S N -0.072 115.724 115.700 0.159 0.000 2.377 62 S HA -0.128 4.482 4.470 0.233 0.000 0.223 62 S C 1.609 176.397 174.600 0.313 0.000 1.030 62 S CA 3.616 61.951 58.200 0.225 0.000 0.970 62 S CB 0.141 63.436 63.200 0.157 0.000 0.830 62 S HN -0.334 7.934 8.310 0.133 0.122 0.473 63 W N 2.619 123.952 121.300 0.055 0.000 2.467 63 W HA -0.309 4.369 4.660 0.030 0.000 0.275 63 W C 0.300 176.889 176.519 0.117 0.000 1.239 63 W CA 2.105 59.466 57.345 0.027 0.000 1.266 63 W CB 0.728 30.130 29.460 -0.096 0.000 1.112 63 W HN 0.488 8.799 8.180 0.342 0.074 0.576 64 K N -0.455 120.065 120.400 0.199 0.000 2.103 64 K HA -0.425 3.958 4.320 0.105 0.000 0.207 64 K C 2.246 178.881 176.600 0.058 0.000 1.048 64 K CA 3.123 59.476 56.287 0.110 0.000 0.930 64 K CB -0.592 31.975 32.500 0.112 0.000 0.716 64 K HN 0.191 8.469 8.250 0.250 0.121 0.444 65 R N -1.786 118.789 120.500 0.125 0.000 2.115 65 R HA -0.211 4.371 4.340 0.048 -0.213 0.226 65 R C 2.229 178.666 176.300 0.229 0.000 1.100 65 R CA 2.904 59.086 56.100 0.137 0.000 0.980 65 R CB -0.435 29.922 30.300 0.094 0.000 0.875 65 R HN -0.743 7.622 8.270 0.177 0.011 0.445 66 Y N 1.392 121.703 120.300 0.019 0.000 2.165 66 Y HA -0.310 4.098 4.550 -0.236 0.000 0.286 66 Y C 2.010 177.637 175.900 -0.455 0.000 1.155 66 Y CA 2.708 60.559 58.100 -0.415 0.000 1.164 66 Y CB -0.206 37.575 38.460 -1.132 0.000 0.978 66 Y HN -0.590 7.684 8.280 0.205 0.129 0.513 67 E N -2.631 117.432 120.200 -0.228 0.000 2.038 67 E HA -0.441 3.824 4.350 -0.141 0.000 0.195 67 E C 2.847 179.402 176.600 -0.075 0.000 1.000 67 E CA 3.378 59.691 56.400 -0.145 0.000 0.803 67 E CB -0.885 28.763 29.700 -0.088 0.000 0.750 67 E HN -0.046 8.135 8.360 -0.297 0.001 0.448 68 Q N -0.896 118.876 119.800 -0.046 0.000 2.030 68 Q HA -0.312 4.011 4.340 -0.028 0.000 0.204 68 Q C 2.983 178.953 176.000 -0.051 0.000 0.986 68 Q CA 3.076 58.859 55.803 -0.035 0.000 0.843 68 Q CB 0.008 28.731 28.738 -0.024 0.000 0.904 68 Q HN -0.516 7.650 8.270 -0.035 0.083 0.420 69 E N -1.403 118.759 120.200 -0.062 0.000 2.051 69 E HA -0.177 4.271 4.350 -0.066 -0.138 0.189 69 E C 2.490 179.020 176.600 -0.117 0.000 0.979 69 E CA 2.452 58.804 56.400 -0.080 0.000 0.803 69 E CB 0.288 29.950 29.700 -0.064 0.000 0.761 69 E HN -0.215 8.121 8.360 -0.041 0.000 0.451 70 M N -2.495 116.988 119.600 -0.194 0.000 2.236 70 M HA -0.109 4.267 4.480 -0.172 0.000 0.266 70 M C 2.320 178.568 176.300 -0.087 0.000 1.070 70 M CA 1.334 56.513 55.300 -0.201 0.000 1.137 70 M CB -0.464 31.902 32.600 -0.391 0.000 1.378 70 M HN -0.013 8.136 8.290 -0.235 0.000 0.426 71 L N 0.939 122.125 121.223 -0.061 0.000 2.027 71 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 71 L C 1.646 178.505 176.870 -0.019 0.000 1.074 71 L CA 2.906 57.735 54.840 -0.019 0.000 0.745 71 L CB -0.042 42.011 42.059 -0.008 0.000 0.898 71 L HN 0.319 8.384 8.230 -0.078 0.118 0.433 72 K N -4.397 115.986 120.400 -0.028 0.000 2.288 72 K HA -0.130 4.182 4.320 -0.015 0.000 0.201 72 K C -0.779 175.805 176.600 -0.028 0.000 1.048 72 K CA 0.044 56.317 56.287 -0.024 0.000 0.956 72 K CB 0.112 32.597 32.500 -0.025 0.000 0.746 72 K HN -0.265 7.962 8.250 -0.037 0.000 0.461 73 N N -1.045 117.630 118.700 -0.042 0.000 2.482 73 N HA -0.411 4.407 4.740 -0.066 -0.117 0.288 73 N C -1.000 174.486 175.510 -0.041 0.000 1.319 73 N CA 0.821 53.843 53.050 -0.046 0.000 0.671 73 N CB -1.257 37.211 38.487 -0.032 0.000 0.911 73 N HN -0.360 7.925 8.380 -0.052 0.064 0.531 74 E N 2.581 122.751 120.200 -0.049 0.000 2.254 74 E HA 0.198 4.528 4.350 -0.034 0.000 0.261 74 E C -0.004 176.571 176.600 -0.041 0.000 1.051 74 E CA -1.188 55.187 56.400 -0.042 0.000 0.902 74 E CB 1.676 31.349 29.700 -0.044 0.000 1.168 74 E HN -0.140 8.183 8.360 -0.063 0.000 0.423 75 K N 1.683 122.063 120.400 -0.034 0.000 2.180 75 K HA -0.043 4.259 4.320 -0.031 0.000 0.250 75 K C -0.752 175.829 176.600 -0.031 0.000 1.135 75 K CA 0.352 56.622 56.287 -0.030 0.000 1.037 75 K CB -1.034 31.453 32.500 -0.022 0.000 1.624 75 K HN 0.559 8.790 8.250 -0.031 0.000 0.382 76 V N 1.147 121.039 119.914 -0.036 0.000 3.572 76 V HA 0.084 4.186 4.120 -0.031 0.000 0.260 76 V C -0.136 175.943 176.094 -0.026 0.000 1.324 76 V CA -1.228 61.052 62.300 -0.034 0.000 1.068 76 V CB 0.880 32.678 31.823 -0.042 0.000 0.837 76 V HN -0.137 7.994 8.190 -0.042 0.034 0.450 77 A N 0.983 123.785 122.820 -0.029 0.000 1.736 77 A HA -0.241 4.064 4.320 -0.026 0.000 0.241 77 A C -1.012 176.559 177.584 -0.021 0.000 1.265 77 A CA 0.392 52.416 52.037 -0.022 0.000 0.638 77 A CB -1.064 17.929 19.000 -0.012 0.000 1.317 77 A HN 0.067 8.195 8.150 -0.036 0.000 0.231 78 A N 2.638 125.435 122.820 -0.038 0.000 2.539 78 A HA -0.004 4.300 4.320 -0.027 0.000 0.306 78 A C -0.626 176.952 177.584 -0.009 0.000 1.392 78 A CA -0.556 51.456 52.037 -0.042 0.000 1.060 78 A CB -0.014 18.920 19.000 -0.110 0.000 1.134 78 A HN 0.193 8.315 8.150 -0.047 0.000 0.542 79 K N 5.406 125.811 120.400 0.009 0.000 2.349 79 K HA -0.023 4.306 4.320 0.016 0.000 0.289 79 K C -0.776 175.843 176.600 0.031 0.000 1.064 79 K CA 0.373 56.672 56.287 0.020 0.000 0.947 79 K CB 0.219 32.733 32.500 0.023 0.000 1.007 79 K HN 0.129 8.387 8.250 0.012 0.000 0.478 80 M N 5.152 124.771 119.600 0.033 0.000 3.101 80 M HA 0.049 4.561 4.480 0.052 0.000 0.236 80 M C -0.385 175.938 176.300 0.038 0.000 1.538 80 M CA 0.277 55.603 55.300 0.044 0.000 1.309 80 M CB 1.290 33.919 32.600 0.049 0.000 1.141 80 M HN 0.163 8.469 8.290 0.027 0.000 0.579 81 L N -1.816 119.426 121.223 0.031 0.000 1.299 81 L HA -0.238 4.116 4.340 0.023 0.000 0.392 81 L C -1.306 175.580 176.870 0.027 0.000 1.003 81 L CA -0.329 54.527 54.840 0.026 0.000 1.227 81 L CB 0.002 42.076 42.059 0.025 0.000 0.619 81 L HN -0.266 7.982 8.230 0.029 0.000 0.333 82 E N 1.320 121.533 120.200 0.022 0.000 2.214 82 E HA 0.158 4.522 4.350 0.022 0.000 0.274 82 E C -0.353 176.258 176.600 0.017 0.000 0.977 82 E CA -0.995 55.417 56.400 0.020 0.000 0.827 82 E CB 0.833 30.543 29.700 0.018 0.000 1.130 82 E HN -0.035 8.337 8.360 0.020 0.000 0.394 83 K N 0.591 121.000 120.400 0.016 0.000 1.974 83 K HA -0.073 4.256 4.320 0.015 0.000 0.211 83 K C 0.065 176.672 176.600 0.011 0.000 1.039 83 K CA 1.153 57.449 56.287 0.014 0.000 0.947 83 K CB -0.094 32.414 32.500 0.013 0.000 0.735 83 K HN 0.373 8.633 8.250 0.016 0.000 0.441 84 D N -3.038 117.368 120.400 0.010 0.000 2.734 84 D HA -0.009 4.636 4.640 0.008 0.000 0.224 84 D C -1.942 174.362 176.300 0.006 0.000 1.222 84 D CA 0.619 54.624 54.000 0.008 0.000 0.761 84 D CB 0.847 41.652 40.800 0.007 0.000 1.569 84 D HN -0.456 7.920 8.370 0.010 0.000 0.477 85 A N 3.455 126.278 122.820 0.006 0.000 2.524 85 A HA 0.307 4.629 4.320 0.004 0.000 0.267 85 A C -1.103 176.484 177.584 0.004 0.000 0.881 85 A CA -0.001 52.039 52.037 0.004 0.000 1.077 85 A CB 1.159 20.162 19.000 0.004 0.000 1.220 85 A HN 0.263 8.417 8.150 0.006 0.000 0.488 86 T N 0.238 114.795 114.554 0.004 0.000 2.728 86 T HA 0.003 4.355 4.350 0.003 0.000 0.296 86 T C 0.002 174.704 174.700 0.003 0.000 0.940 86 T CA -0.426 61.676 62.100 0.004 0.000 1.013 86 T CB 0.428 69.298 68.868 0.004 0.000 0.912 86 T HN -0.418 8.316 8.240 0.004 -0.491 0.484 87 E N 7.917 128.118 120.200 0.002 0.000 2.179 87 E HA 0.255 4.606 4.350 0.002 0.000 0.275 87 E C -1.247 175.354 176.600 0.002 0.000 0.945 87 E CA -1.239 55.162 56.400 0.002 0.000 0.792 87 E CB 0.364 30.065 29.700 0.001 0.000 1.125 87 E HN 0.227 8.589 8.360 0.002 0.000 0.397 88 V N 1.081 120.996 119.914 0.002 0.000 3.302 88 V HA 0.506 4.627 4.120 0.002 0.000 0.316 88 V C -0.120 175.975 176.094 0.001 0.000 1.111 88 V CA -1.446 60.855 62.300 0.002 0.000 1.029 88 V CB 0.828 32.652 31.823 0.002 0.000 1.170 88 V HN 0.179 8.370 8.190 0.002 0.000 0.452 89 G N 0.761 109.562 108.800 0.001 0.000 2.270 89 G HA2 0.082 4.043 3.960 0.001 0.000 0.295 89 G HA3 0.082 4.043 3.960 0.001 0.000 0.295 89 G C -2.504 172.397 174.900 0.001 0.000 1.732 89 G CA -0.023 45.078 45.100 0.001 0.000 0.909 89 G HN -0.302 7.988 8.290 0.001 0.000 0.730 90 V N 0.883 120.797 119.914 0.001 0.000 2.924 90 V HA 0.233 4.353 4.120 0.001 0.000 0.300 90 V C -1.518 174.577 176.094 0.001 0.000 1.227 90 V CA -0.785 61.516 62.300 0.001 0.000 0.954 90 V CB 2.004 33.828 31.823 0.001 0.000 1.055 90 V HN -0.082 8.109 8.190 0.001 0.000 0.429 91 K N 5.656 126.057 120.400 0.001 0.000 2.267 91 K HA 0.488 4.808 4.320 0.001 0.000 0.246 91 K C -1.052 175.549 176.600 0.001 0.000 0.954 91 K CA -1.257 55.030 56.287 0.001 0.000 0.824 91 K CB 1.457 33.958 32.500 0.000 0.000 1.167 91 K HN 0.205 8.456 8.250 0.001 0.000 0.431 92 A N 0.796 123.616 122.820 0.001 0.000 2.301 92 A HA 0.174 4.495 4.320 0.001 0.000 0.298 92 A C -0.546 177.038 177.584 0.001 0.000 1.185 92 A CA -0.399 51.639 52.037 0.001 0.000 0.830 92 A CB 0.770 19.770 19.000 0.001 0.000 1.112 92 A HN 0.125 8.275 8.150 0.001 0.000 0.508 93 A N 1.328 124.148 122.820 0.001 0.000 2.309 93 A HA 0.389 4.709 4.320 0.000 0.000 0.298 93 A C -1.066 176.518 177.584 0.001 0.000 1.165 93 A CA -0.336 51.702 52.037 0.001 0.000 0.821 93 A CB 0.460 19.460 19.000 0.001 0.000 1.102 93 A HN 0.266 8.416 8.150 0.001 0.000 0.500 94 L N -0.500 120.724 121.223 0.000 0.000 2.600 94 L HA 0.550 4.890 4.340 0.001 0.000 0.257 94 L C -1.914 174.957 176.870 0.000 0.000 1.048 94 L CA -0.663 54.177 54.840 0.000 0.000 0.869 94 L CB 1.719 43.779 42.059 0.000 0.000 1.482 94 L HN 0.262 8.492 8.230 0.000 0.000 0.408 95 E N -0.436 119.764 120.200 0.000 0.000 2.367 95 E HA 0.194 4.544 4.350 0.000 0.000 0.273 95 E C -1.931 174.669 176.600 0.000 0.000 0.903 95 E CA -0.794 55.606 56.400 0.000 0.000 0.764 95 E CB 2.291 31.991 29.700 0.000 0.000 1.252 95 E HN 0.199 8.559 8.360 0.000 0.000 0.446 96 E N 1.088 121.288 120.200 0.000 0.000 2.343 96 E HA 0.096 4.447 4.350 0.000 0.000 0.269 96 E C -1.114 175.486 176.600 0.001 0.000 1.047 96 E CA -0.375 56.025 56.400 0.000 0.000 0.874 96 E CB 0.623 30.323 29.700 0.000 0.000 1.033 96 E HN 0.169 8.529 8.360 0.000 0.000 0.409 97 A N 2.815 125.636 122.820 0.001 0.000 2.569 97 A HA 0.168 4.488 4.320 0.001 0.000 0.282 97 A C -1.119 176.465 177.584 0.001 0.000 1.165 97 A CA -0.120 51.917 52.037 0.001 0.000 0.747 97 A CB 0.304 19.304 19.000 0.001 0.000 1.215 97 A HN 0.107 8.257 8.150 0.001 0.000 0.431 98 K N 1.405 121.805 120.400 0.001 0.000 2.400 98 K HA 0.308 4.628 4.320 0.001 0.000 0.246 98 K C -0.617 175.984 176.600 0.001 0.000 0.995 98 K CA -1.252 55.035 56.287 0.001 0.000 0.840 98 K CB 1.793 34.293 32.500 0.001 0.000 1.293 98 K HN -0.103 8.147 8.250 0.001 0.000 0.445 99 K N 0.481 120.881 120.400 0.001 0.000 2.168 99 K HA 0.476 4.796 4.320 0.001 0.000 0.239 99 K C -1.088 175.512 176.600 0.001 0.000 0.999 99 K CA -0.923 55.365 56.287 0.001 0.000 0.900 99 K CB 1.081 33.581 32.500 0.001 0.000 1.111 99 K HN 0.146 8.396 8.250 0.001 0.000 0.452 100 V N 0.882 120.796 119.914 0.001 0.000 2.888 100 V HA 0.188 4.309 4.120 0.001 0.000 0.309 100 V C -1.808 174.286 176.094 0.001 0.000 1.114 100 V CA -0.810 61.490 62.300 0.001 0.000 0.940 100 V CB 2.261 34.084 31.823 0.001 0.000 1.021 100 V HN -0.037 8.153 8.190 0.001 0.000 0.426 101 Q N 5.577 125.378 119.800 0.001 0.000 2.274 101 Q HA 0.204 4.545 4.340 0.001 0.000 0.256 101 Q C -0.707 175.294 176.000 0.002 0.000 0.927 101 Q CA -0.667 55.137 55.803 0.001 0.000 0.939 101 Q CB 0.304 29.043 28.738 0.001 0.000 1.201 101 Q HN 0.068 8.339 8.270 0.001 0.000 0.426 102 I N 1.262 121.833 120.570 0.002 0.000 2.437 102 I HA 0.236 4.407 4.170 0.002 0.000 0.279 102 I C -0.752 175.366 176.117 0.002 0.000 1.028 102 I CA -0.729 60.573 61.300 0.002 0.000 1.142 102 I CB 0.454 38.456 38.000 0.002 0.000 1.266 102 I HN 0.157 8.368 8.210 0.002 0.000 0.461 103 E N 6.880 127.081 120.200 0.002 0.000 2.167 103 E HA 0.188 4.540 4.350 0.003 0.000 0.284 103 E C -1.217 175.384 176.600 0.003 0.000 1.016 103 E CA -0.233 56.168 56.400 0.003 0.000 0.817 103 E CB 0.497 30.199 29.700 0.002 0.000 1.080 103 E HN 0.200 8.562 8.360 0.002 0.000 0.397 104 L N 4.731 125.956 121.223 0.004 0.000 2.330 104 L HA 0.276 4.619 4.340 0.005 0.000 0.271 104 L C 0.474 177.347 176.870 0.005 0.000 1.013 104 L CA -0.804 54.039 54.840 0.005 0.000 0.816 104 L CB 1.316 43.379 42.059 0.005 0.000 1.287 104 L HN 0.032 8.264 8.230 0.004 0.000 0.435 105 D N -0.515 119.889 120.400 0.006 0.000 2.077 105 D HA -0.131 4.512 4.640 0.006 0.000 0.196 105 D C -0.270 176.034 176.300 0.007 0.000 0.986 105 D CA 2.041 56.045 54.000 0.007 0.000 0.829 105 D CB 0.166 40.971 40.800 0.008 0.000 0.983 105 D HN 0.326 8.700 8.370 0.007 0.000 0.453 106 T N -4.821 109.738 114.554 0.009 0.000 4.040 106 T HA -0.300 4.057 4.350 0.013 0.000 0.341 106 T C -0.020 174.686 174.700 0.010 0.000 0.758 106 T CA 1.147 63.254 62.100 0.010 0.000 1.893 106 T CB -1.254 67.618 68.868 0.008 0.000 1.886 106 T HN -0.007 8.239 8.240 0.010 0.000 0.833 107 S N 0.751 116.457 115.700 0.011 0.000 2.478 107 S HA -0.089 4.384 4.470 0.005 0.000 0.222 107 S C 0.022 174.628 174.600 0.010 0.000 1.008 107 S CA 0.565 58.770 58.200 0.008 0.000 0.928 107 S CB 0.426 63.631 63.200 0.008 0.000 0.781 107 S HN -0.185 8.116 8.310 0.012 0.017 0.518 108 L N 0.294 121.529 121.223 0.020 0.000 2.794 108 L HA -0.184 4.184 4.340 0.047 0.000 0.613 108 L C -0.592 176.301 176.870 0.037 0.000 1.002 108 L CA 0.318 55.178 54.840 0.033 0.000 1.323 108 L CB -0.676 41.397 42.059 0.023 0.000 1.787 108 L HN -0.348 7.855 8.230 0.022 0.040 0.859 109 S N 0.103 115.840 115.700 0.061 0.000 2.428 109 S HA -0.171 4.324 4.470 0.042 0.000 0.230 109 S C 0.344 175.011 174.600 0.112 0.000 1.014 109 S CA 1.659 59.900 58.200 0.068 0.000 0.957 109 S CB 0.195 63.435 63.200 0.066 0.000 0.784 109 S HN -0.013 8.336 8.310 0.066 0.000 0.499 110 Y N 1.721 122.021 120.300 -0.000 0.000 2.717 110 Y HA 0.167 4.717 4.550 -0.000 0.000 0.329 110 Y C -1.581 174.319 175.900 -0.000 0.000 1.017 110 Y CA -0.938 57.162 58.100 -0.000 0.000 1.275 110 Y CB -0.596 37.864 38.460 -0.000 0.000 1.109 110 Y HN -0.465 7.905 8.280 0.191 0.025 0.511 111 I N 0.000 120.374 120.570 -0.326 0.000 2.984 111 I HA 0.000 3.951 4.170 -0.365 0.000 0.288 111 I CA 0.000 61.120 61.300 -0.300 0.000 1.566 111 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 111 I HN 0.000 8.066 8.210 -0.239 0.000 0.494