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 1j2o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSLLTCGGCQ QNIGDRYFLK AIDQYWHEDC LSCDLCGCRL GEVGRRLYYK DATA SEQUENCE LGRKLCRRDY LRLGGSGGHM GSGGDVMVVG EPTLMGGEFG DEDERLITRL DATA SEQUENCE ENTQFDAANG IDDE 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 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 0.927 116.612 115.700 -0.024 0.000 2.474 2 S HA 0.291 4.995 4.470 -0.030 -0.253 0.276 2 S C -0.301 174.264 174.600 -0.057 0.000 1.227 2 S CA -0.098 58.082 58.200 -0.033 0.000 1.050 2 S CB 0.307 63.493 63.200 -0.023 0.000 0.939 2 S HN -0.057 8.241 8.310 -0.021 0.000 0.490 3 L N 5.723 126.891 121.223 -0.091 0.000 2.777 3 L HA 0.288 4.561 4.340 -0.112 0.000 0.172 3 L C -0.491 176.275 176.870 -0.174 0.000 1.179 3 L CA 1.012 55.768 54.840 -0.141 0.000 0.859 3 L CB 1.193 43.136 42.059 -0.193 0.000 1.269 3 L HN 0.198 8.605 8.230 -0.091 -0.231 0.511 4 L N -5.313 115.768 121.223 -0.237 0.000 2.286 4 L HA 0.449 4.735 4.340 -0.090 0.000 0.265 4 L C -1.552 175.283 176.870 -0.057 0.000 1.012 4 L CA -1.092 53.630 54.840 -0.195 0.000 0.818 4 L CB 2.975 44.704 42.059 -0.550 0.000 1.337 4 L HN -0.686 7.394 8.230 -0.250 0.000 0.438 5 T N -1.680 112.925 114.554 0.086 0.000 2.812 5 T HA 0.292 4.610 4.350 -0.055 0.000 0.282 5 T C -1.495 173.157 174.700 -0.081 0.000 0.990 5 T CA -1.106 60.982 62.100 -0.019 0.000 0.960 5 T CB 1.679 70.524 68.868 -0.039 0.000 0.948 5 T HN -0.066 8.375 8.240 0.335 0.000 0.438 6 C N 4.260 123.466 119.300 -0.156 0.000 2.539 6 C HA 0.447 4.891 4.460 -0.284 -0.155 0.392 6 C C 1.258 176.051 174.990 -0.328 0.000 1.269 6 C CA -1.773 57.102 59.018 -0.238 0.000 2.250 6 C CB 1.908 29.530 27.740 -0.196 0.000 2.584 6 C HN 0.938 9.086 8.230 -0.137 0.000 0.589 7 G N 1.884 110.242 108.800 -0.736 0.000 3.042 7 G HA2 0.165 3.989 3.960 -0.447 0.000 0.212 7 G HA3 0.165 3.387 3.960 -1.230 0.000 0.212 7 G C -0.517 174.199 174.900 -0.307 0.000 1.166 7 G CA 0.087 44.737 45.100 -0.750 0.000 0.767 7 G HN 0.257 7.857 8.290 -1.150 0.000 0.546 8 G N -0.395 108.434 108.800 0.048 0.000 2.497 8 G HA2 0.094 4.305 3.960 0.419 0.000 0.210 8 G HA3 0.094 4.361 3.960 0.513 0.000 0.210 8 G C 0.213 175.229 174.900 0.194 0.000 1.177 8 G CA 0.620 45.930 45.100 0.351 0.000 0.822 8 G HN -0.418 7.824 8.290 0.024 0.063 0.550 9 C N -3.440 115.970 119.300 0.183 0.000 2.935 9 C HA 0.367 4.894 4.460 0.113 0.000 0.308 9 C C -0.125 174.916 174.990 0.086 0.000 1.263 9 C CA -1.649 57.451 59.018 0.138 0.000 1.738 9 C CB 1.199 29.039 27.740 0.168 0.000 2.237 9 C HN -0.509 7.855 8.230 0.224 0.000 0.600 10 Q N -0.592 119.241 119.800 0.055 0.000 2.481 10 Q HA -0.406 4.160 4.340 -0.042 -0.251 0.258 10 Q C 0.079 176.098 176.000 0.031 0.000 0.961 10 Q CA 1.731 57.536 55.803 0.002 0.000 1.121 10 Q CB -1.680 27.047 28.738 -0.018 0.000 1.503 10 Q HN 0.054 8.360 8.270 0.060 0.000 0.544 11 Q N -1.670 118.181 119.800 0.085 0.000 2.246 11 Q HA -0.052 4.319 4.340 0.052 0.000 0.202 11 Q C -0.686 175.370 176.000 0.094 0.000 0.883 11 Q CA -0.591 55.263 55.803 0.086 0.000 0.952 11 Q CB 0.239 29.036 28.738 0.099 0.000 1.078 11 Q HN -0.673 7.629 8.270 0.134 0.047 0.493 12 N N -2.701 116.038 118.700 0.066 0.000 4.497 12 N HA -0.387 4.460 4.740 -0.024 -0.121 0.341 12 N C -1.277 174.268 175.510 0.059 0.000 1.998 12 N CA 1.267 54.331 53.050 0.024 0.000 2.907 12 N CB 0.028 38.524 38.487 0.015 0.000 0.374 12 N HN -0.518 7.793 8.380 0.043 0.095 0.762 13 I N 1.379 121.910 120.570 -0.066 0.000 2.310 13 I HA 0.161 4.459 4.170 0.213 0.000 0.287 13 I C 0.204 176.317 176.117 -0.007 0.000 1.073 13 I CA -0.563 60.705 61.300 -0.053 0.000 1.216 13 I CB -0.271 37.564 38.000 -0.275 0.000 1.415 13 I HN 0.791 8.817 8.210 -0.105 0.122 0.480 14 G N 5.166 114.021 108.800 0.092 0.000 3.434 14 G HA2 0.100 4.053 3.960 -0.011 0.000 0.258 14 G HA3 0.100 4.084 3.960 0.041 0.000 0.258 14 G C -1.303 173.640 174.900 0.071 0.000 1.128 14 G CA -1.012 44.113 45.100 0.041 0.000 0.792 14 G HN 0.146 8.551 8.290 0.192 0.000 0.539 15 D N 0.064 120.545 120.400 0.134 0.000 2.414 15 D HA 0.022 4.744 4.640 0.137 0.000 0.251 15 D C 0.775 177.179 176.300 0.173 0.000 1.252 15 D CA 0.717 54.821 54.000 0.174 0.000 0.999 15 D CB 1.233 42.200 40.800 0.280 0.000 1.093 15 D HN -0.484 7.892 8.370 0.169 0.095 0.515 16 R N -3.499 117.145 120.500 0.240 0.000 2.156 16 R HA 0.079 4.596 4.340 0.294 0.000 0.207 16 R C -0.206 176.406 176.300 0.520 0.000 1.040 16 R CA 1.424 57.742 56.100 0.362 0.000 1.013 16 R CB 1.118 31.630 30.300 0.352 0.000 0.931 16 R HN 0.384 8.796 8.270 0.236 0.000 0.465 17 Y N -1.386 119.087 120.300 0.287 0.000 2.549 17 Y HA 0.168 4.973 4.550 0.287 -0.083 0.339 17 Y C -1.598 174.530 175.900 0.379 0.000 1.053 17 Y CA -0.398 57.871 58.100 0.281 0.000 1.105 17 Y CB 4.350 42.921 38.460 0.185 0.000 1.258 17 Y HN -0.682 7.874 8.280 0.461 0.000 0.478 18 F N -2.751 117.172 119.950 -0.044 0.000 2.741 18 F HA 0.305 4.929 4.527 0.162 0.000 0.311 18 F C -3.609 172.183 175.800 -0.014 0.000 1.149 18 F CA -1.156 56.864 58.000 0.032 0.000 0.930 18 F CB 2.407 41.395 39.000 -0.019 0.000 1.312 18 F HN 0.712 8.768 8.300 -0.239 0.101 0.450 19 L N 0.451 121.568 121.223 -0.176 0.000 2.362 19 L HA 0.568 4.786 4.340 -0.447 -0.146 0.271 19 L C -1.743 175.100 176.870 -0.044 0.000 1.002 19 L CA -1.124 53.578 54.840 -0.229 0.000 0.818 19 L CB 4.352 46.411 42.059 -0.000 0.000 1.298 19 L HN 0.051 8.402 8.230 0.203 0.000 0.420 20 K N 0.993 121.348 120.400 -0.075 0.000 2.587 20 K HA 0.272 4.972 4.320 0.633 0.000 0.276 20 K C -2.467 174.206 176.600 0.121 0.000 0.956 20 K CA -0.334 56.093 56.287 0.232 0.000 0.857 20 K CB 3.328 36.017 32.500 0.315 0.000 1.431 20 K HN -0.344 7.780 8.250 -0.210 0.000 0.420 21 A N 2.774 125.702 122.820 0.179 0.000 2.011 21 A HA 0.073 4.422 4.320 0.047 0.000 0.183 21 A C 0.514 178.113 177.584 0.024 0.000 2.000 21 A CA 0.823 52.896 52.037 0.060 0.000 1.623 21 A CB 0.200 19.199 19.000 -0.003 0.000 1.510 21 A HN -0.115 8.216 8.150 0.301 0.000 0.297 22 I N -1.463 119.123 120.570 0.028 0.000 2.118 22 I HA -0.372 3.547 4.170 -0.418 0.000 0.241 22 I C 0.264 176.266 176.117 -0.192 0.000 1.070 22 I CA 2.448 63.603 61.300 -0.241 0.000 1.327 22 I CB 0.129 37.999 38.000 -0.216 0.000 1.034 22 I HN 0.265 8.577 8.210 0.170 0.000 0.405 23 D N -7.407 112.934 120.400 -0.098 0.000 2.564 23 D HA -0.048 4.553 4.640 -0.065 0.000 0.648 23 D C -1.515 174.647 176.300 -0.231 0.000 0.720 23 D CA 0.504 54.438 54.000 -0.111 0.000 1.174 23 D CB 0.579 41.329 40.800 -0.083 0.000 1.485 23 D HN -0.271 8.079 8.370 -0.033 0.000 0.334 24 Q N -3.634 115.981 119.800 -0.309 0.000 3.146 24 Q HA 0.299 4.121 4.340 -0.863 0.000 0.318 24 Q C -1.546 174.115 176.000 -0.565 0.000 0.992 24 Q CA -1.156 54.261 55.803 -0.642 0.000 0.809 24 Q CB 1.722 30.069 28.738 -0.652 0.000 1.490 24 Q HN -0.718 7.450 8.270 -0.170 0.000 0.493 25 Y N -4.114 116.002 120.300 -0.306 0.000 2.528 25 Y HA 0.150 4.748 4.550 0.079 0.000 0.335 25 Y C -0.886 174.778 175.900 -0.393 0.000 1.093 25 Y CA -0.984 57.042 58.100 -0.123 0.000 1.134 25 Y CB 1.971 40.465 38.460 0.055 0.000 1.253 25 Y HN -0.401 7.394 8.280 -0.808 0.000 0.478 26 W N -3.286 118.143 121.300 0.216 0.000 3.429 26 W HA 0.371 5.057 4.660 0.042 0.000 0.355 26 W C -0.806 175.736 176.519 0.039 0.000 1.131 26 W CA -0.714 56.681 57.345 0.082 0.000 1.031 26 W CB 3.785 33.284 29.460 0.065 0.000 1.534 26 W HN 0.962 9.383 8.180 0.542 0.085 0.605 27 H N -1.819 117.530 119.070 0.465 0.000 2.771 27 H HA 0.305 5.050 4.556 0.315 0.000 0.367 27 H C 0.665 176.132 175.328 0.232 0.000 1.172 27 H CA -1.433 54.798 56.048 0.306 0.000 1.186 27 H CB 3.878 33.780 29.762 0.233 0.000 1.790 27 H HN 0.155 8.826 8.280 0.652 0.000 0.556 28 E N 2.408 122.828 120.200 0.367 0.000 2.047 28 E HA -0.313 4.151 4.350 0.191 0.000 0.191 28 E C 0.001 176.691 176.600 0.151 0.000 0.987 28 E CA 3.587 60.121 56.400 0.223 0.000 0.799 28 E CB 0.185 30.013 29.700 0.213 0.000 0.752 28 E HN 0.576 9.199 8.360 0.438 0.000 0.449 29 D N -3.835 116.650 120.400 0.141 0.000 2.339 29 D HA -0.025 4.655 4.640 0.066 0.000 0.217 29 D C 0.614 176.975 176.300 0.102 0.000 1.050 29 D CA 1.613 55.664 54.000 0.084 0.000 0.856 29 D CB -0.060 40.766 40.800 0.043 0.000 0.922 29 D HN 0.035 8.498 8.370 0.156 0.000 0.518 30 C N -2.147 117.264 119.300 0.186 0.000 2.519 30 C HA -0.007 4.558 4.460 0.175 0.000 0.281 30 C C 0.871 175.952 174.990 0.151 0.000 1.331 30 C CA 0.831 59.988 59.018 0.232 0.000 1.725 30 C CB 0.077 28.071 27.740 0.423 0.000 2.079 30 C HN -0.031 8.161 8.230 0.251 0.189 0.496 31 L N 1.323 122.593 121.223 0.078 0.000 2.400 31 L HA -0.163 3.910 4.340 -0.445 0.000 0.262 31 L C -1.327 175.447 176.870 -0.160 0.000 1.309 31 L CA 0.690 55.400 54.840 -0.217 0.000 1.186 31 L CB -1.130 40.744 42.059 -0.308 0.000 1.375 31 L HN -0.544 7.785 8.230 0.166 0.000 0.433 32 S N 1.540 117.173 115.700 -0.113 0.000 2.768 32 S HA 0.279 4.711 4.470 -0.063 0.000 0.300 32 S C -0.763 173.784 174.600 -0.089 0.000 1.122 32 S CA -2.006 56.152 58.200 -0.070 0.000 0.995 32 S CB 1.912 65.102 63.200 -0.017 0.000 1.195 32 S HN -0.300 7.916 8.310 -0.094 0.038 0.547 33 C N 0.049 119.320 119.300 -0.048 0.000 2.480 33 C HA 0.136 4.565 4.460 -0.051 0.000 0.358 33 C C 0.519 175.501 174.990 -0.014 0.000 1.309 33 C CA -0.242 58.756 59.018 -0.034 0.000 2.465 33 C CB 1.723 29.454 27.740 -0.015 0.000 2.379 33 C HN 0.516 8.728 8.230 -0.031 0.000 0.642 34 D N 0.602 121.001 120.400 -0.001 0.000 2.269 34 D HA 0.002 4.653 4.640 0.018 0.000 0.220 34 D C 0.711 177.020 176.300 0.015 0.000 0.962 34 D CA 2.449 56.458 54.000 0.016 0.000 0.884 34 D CB 1.271 42.089 40.800 0.030 0.000 1.023 34 D HN 0.368 8.738 8.370 -0.000 0.000 0.484 35 L N -2.971 118.260 121.223 0.012 0.000 2.641 35 L HA 0.329 4.674 4.340 0.008 0.000 0.207 35 L C 0.910 177.782 176.870 0.003 0.000 1.049 35 L CA 1.738 56.582 54.840 0.008 0.000 0.866 35 L CB 1.957 44.020 42.059 0.007 0.000 1.264 35 L HN -0.542 7.951 8.230 0.012 -0.255 0.483 36 C N -2.243 117.058 119.300 0.003 0.000 2.413 36 C HA -0.077 4.382 4.460 -0.002 0.000 0.276 36 C C 1.326 176.317 174.990 0.002 0.000 1.248 36 C CA 0.674 59.693 59.018 0.001 0.000 1.742 36 C CB -0.451 27.292 27.740 0.004 0.000 2.017 36 C HN -0.591 8.014 8.230 0.005 -0.372 0.481 37 G N -0.196 108.605 108.800 0.003 0.000 2.248 37 G HA2 -0.314 3.647 3.960 0.003 0.000 0.252 37 G HA3 -0.314 3.648 3.960 0.004 0.000 0.252 37 G C -0.367 174.534 174.900 0.002 0.000 1.085 37 G CA 0.310 45.412 45.100 0.003 0.000 0.845 37 G HN 0.235 8.520 8.290 0.002 0.006 0.494 38 C N -1.258 118.043 119.300 0.001 0.000 2.547 38 C HA 0.474 4.935 4.460 0.003 0.000 0.069 38 C C 0.135 175.123 174.990 -0.003 0.000 2.301 38 C CA -1.787 57.231 59.018 0.002 0.000 1.723 38 C CB 2.227 29.970 27.740 0.005 0.000 2.679 38 C HN -0.072 8.158 8.230 -0.001 0.000 0.342 39 R N 0.569 121.066 120.500 -0.006 0.000 2.413 39 R HA 0.185 4.509 4.340 -0.026 0.000 0.245 39 R C -1.102 175.188 176.300 -0.017 0.000 0.978 39 R CA -0.179 55.912 56.100 -0.015 0.000 1.112 39 R CB -0.514 29.781 30.300 -0.007 0.000 1.342 39 R HN 0.147 8.416 8.270 -0.001 0.000 0.704 40 L N -3.098 118.117 121.223 -0.014 0.000 4.830 40 L HA -0.390 3.957 4.340 0.012 0.000 0.053 40 L C 0.221 177.094 176.870 0.005 0.000 3.209 40 L CA 1.712 56.549 54.840 -0.004 0.000 1.500 40 L CB -1.507 40.535 42.059 -0.028 0.000 2.957 40 L HN -0.264 7.959 8.230 -0.012 0.000 0.877 41 G N -1.164 107.634 108.800 -0.003 0.000 3.332 41 G HA2 0.131 4.094 3.960 0.004 0.000 0.300 41 G HA3 0.131 4.098 3.960 0.012 0.000 0.300 41 G C -0.997 173.899 174.900 -0.006 0.000 2.973 41 G CA 0.327 45.428 45.100 0.003 0.000 0.684 41 G HN -0.441 7.839 8.290 -0.017 0.000 0.317 42 E N 6.658 126.853 120.200 -0.007 0.000 2.860 42 E HA -0.117 4.221 4.350 -0.021 0.000 0.318 42 E C -1.250 175.349 176.600 -0.001 0.000 1.481 42 E CA -0.008 56.388 56.400 -0.007 0.000 1.613 42 E CB -1.164 28.540 29.700 0.006 0.000 1.279 42 E HN 0.474 8.831 8.360 -0.004 0.000 0.489 43 V N 1.566 121.477 119.914 -0.006 0.000 2.289 43 V HA 0.071 4.191 4.120 -0.000 0.000 0.272 43 V C -0.355 175.731 176.094 -0.014 0.000 1.026 43 V CA -2.188 60.109 62.300 -0.005 0.000 0.807 43 V CB -0.056 31.766 31.823 -0.002 0.000 1.044 43 V HN 0.155 8.250 8.190 -0.009 0.090 0.443 44 G N 5.219 114.007 108.800 -0.019 0.000 2.101 44 G HA2 -0.231 3.895 3.960 -0.038 0.000 0.262 44 G HA3 -0.231 3.708 3.960 -0.035 0.000 0.262 44 G C -1.542 173.341 174.900 -0.028 0.000 1.041 44 G CA 0.645 45.726 45.100 -0.031 0.000 1.002 44 G HN 0.154 8.435 8.290 -0.014 0.000 0.403 45 R N 3.864 124.345 120.500 -0.032 0.000 4.881 45 R HA 0.067 4.388 4.340 -0.031 0.000 0.095 45 R C -0.876 175.398 176.300 -0.044 0.000 0.840 45 R CA -0.016 56.063 56.100 -0.034 0.000 0.670 45 R CB 1.880 32.161 30.300 -0.030 0.000 0.923 45 R HN 0.314 8.562 8.270 -0.035 0.000 0.368 46 R N -1.621 118.845 120.500 -0.056 0.000 2.740 46 R HA 0.452 4.746 4.340 -0.076 0.000 0.223 46 R C -1.904 174.351 176.300 -0.074 0.000 1.362 46 R CA -1.564 54.485 56.100 -0.084 0.000 1.069 46 R CB 1.836 32.053 30.300 -0.138 0.000 1.739 46 R HN -0.035 8.205 8.270 -0.050 0.000 0.533 47 L N -3.622 117.540 121.223 -0.101 0.000 2.556 47 L HA 0.181 4.681 4.340 -0.009 -0.165 0.257 47 L C -2.149 174.706 176.870 -0.026 0.000 0.955 47 L CA 0.120 54.943 54.840 -0.029 0.000 0.850 47 L CB 3.480 45.548 42.059 0.015 0.000 1.398 47 L HN 0.185 8.315 8.230 -0.166 0.000 0.412 48 Y N 3.750 124.096 120.300 0.077 0.000 2.326 48 Y HA 0.283 4.862 4.550 0.048 0.000 0.329 48 Y C -2.070 173.919 175.900 0.147 0.000 0.973 48 Y CA -1.278 56.863 58.100 0.068 0.000 1.162 48 Y CB 2.337 40.805 38.460 0.014 0.000 1.147 48 Y HN 0.262 8.713 8.280 0.192 -0.056 0.456 49 Y N 0.826 121.231 120.300 0.175 0.000 2.624 49 Y HA 0.839 5.608 4.550 0.041 -0.194 0.334 49 Y C -2.423 173.497 175.900 0.034 0.000 1.155 49 Y CA -2.046 56.095 58.100 0.068 0.000 1.046 49 Y CB 3.183 41.679 38.460 0.061 0.000 1.316 49 Y HN -0.059 8.415 8.280 0.324 0.000 0.457 50 K N 0.044 120.332 120.400 -0.186 0.000 2.168 50 K HA 0.393 4.485 4.320 -0.380 0.000 0.239 50 K C 2.057 178.498 176.600 -0.265 0.000 0.999 50 K CA -1.749 54.374 56.287 -0.274 0.000 0.900 50 K CB 1.935 34.381 32.500 -0.090 0.000 1.111 50 K HN 0.677 8.978 8.250 0.084 0.000 0.452 51 L N -1.258 119.847 121.223 -0.196 0.000 2.119 51 L HA -0.271 3.995 4.340 -0.124 0.000 0.226 51 L C 0.112 177.026 176.870 0.073 0.000 1.093 51 L CA 2.727 57.521 54.840 -0.077 0.000 0.806 51 L CB -0.807 41.231 42.059 -0.035 0.000 0.902 51 L HN 0.427 8.544 8.230 -0.189 0.000 0.444 52 G N -5.748 103.109 108.800 0.094 0.000 4.165 52 G HA2 0.186 4.258 3.960 0.186 0.000 0.287 52 G HA3 0.186 4.206 3.960 0.100 0.000 0.287 52 G C -1.244 173.754 174.900 0.164 0.000 1.019 52 G CA -0.443 44.742 45.100 0.142 0.000 0.806 52 G HN -0.205 8.111 8.290 0.055 0.007 0.447 53 R N 0.772 121.385 120.500 0.188 0.000 2.575 53 R HA 0.399 4.839 4.340 0.165 0.000 0.293 53 R C -1.333 175.117 176.300 0.250 0.000 0.983 53 R CA -1.255 54.951 56.100 0.176 0.000 0.887 53 R CB 3.016 33.381 30.300 0.108 0.000 1.184 53 R HN -0.317 7.929 8.270 0.181 0.133 0.445 54 K N 3.426 123.948 120.400 0.203 0.000 3.006 54 K HA -0.024 4.446 4.320 0.251 0.000 0.262 54 K C -1.458 175.190 176.600 0.080 0.000 1.289 54 K CA -0.296 56.077 56.287 0.143 0.000 1.245 54 K CB -2.320 30.173 32.500 -0.011 0.000 1.614 54 K HN 0.451 8.804 8.250 0.171 0.000 0.322 55 L N -1.679 119.607 121.223 0.105 0.000 2.322 55 L HA 0.407 4.774 4.340 0.045 0.000 0.279 55 L C -0.724 176.177 176.870 0.052 0.000 1.036 55 L CA -1.220 53.658 54.840 0.064 0.000 0.807 55 L CB 2.546 44.646 42.059 0.067 0.000 1.226 55 L HN -0.436 7.798 8.230 0.144 0.082 0.433 56 C N 2.142 121.463 119.300 0.034 0.000 2.649 56 C HA 0.113 4.693 4.460 0.041 -0.095 0.377 56 C C 1.556 176.520 174.990 -0.044 0.000 1.321 56 C CA 0.480 59.507 59.018 0.016 0.000 2.368 56 C CB -0.168 27.587 27.740 0.024 0.000 2.597 56 C HN 0.256 8.687 8.230 0.031 -0.183 0.678 57 R N 1.970 122.364 120.500 -0.176 0.000 2.115 57 R HA -0.280 3.858 4.340 -0.337 0.000 0.230 57 R C 2.240 178.553 176.300 0.022 0.000 1.111 57 R CA 3.268 59.196 56.100 -0.287 0.000 0.976 57 R CB -0.045 29.836 30.300 -0.699 0.000 0.870 57 R HN 0.362 9.115 8.270 -0.115 -0.552 0.445 58 R N -2.258 118.248 120.500 0.010 0.000 2.115 58 R HA -0.178 4.168 4.340 0.009 0.000 0.226 58 R C 2.159 178.460 176.300 0.003 0.000 1.100 58 R CA 1.714 57.822 56.100 0.013 0.000 0.980 58 R CB -1.432 28.878 30.300 0.016 0.000 0.875 58 R HN -0.273 8.241 8.270 -0.002 -0.246 0.445 59 D N -0.537 119.876 120.400 0.022 0.000 2.097 59 D HA -0.198 4.440 4.640 -0.004 0.000 0.197 59 D C 2.628 178.948 176.300 0.033 0.000 0.984 59 D CA 3.263 57.274 54.000 0.020 0.000 0.826 59 D CB -0.417 40.402 40.800 0.031 0.000 0.973 59 D HN -0.270 7.991 8.370 0.026 0.125 0.460 60 Y N 1.881 122.131 120.300 -0.083 0.000 2.293 60 Y HA -0.309 4.202 4.550 -0.065 0.000 0.291 60 Y C 1.085 176.935 175.900 -0.083 0.000 1.137 60 Y CA 2.980 61.028 58.100 -0.086 0.000 1.202 60 Y CB 0.098 38.486 38.460 -0.120 0.000 0.990 60 Y HN 0.243 8.515 8.280 0.172 0.111 0.537 61 L N -1.976 119.130 121.223 -0.195 0.000 2.395 61 L HA -0.128 3.981 4.340 -0.490 -0.063 0.218 61 L C 0.866 177.609 176.870 -0.212 0.000 1.130 61 L CA 1.847 56.524 54.840 -0.272 0.000 0.826 61 L CB -0.613 41.391 42.059 -0.092 0.000 0.941 61 L HN 0.360 8.383 8.230 0.029 0.224 0.451 62 R N -3.607 116.801 120.500 -0.153 0.000 2.200 62 R HA -0.135 4.210 4.340 -0.135 -0.086 0.208 62 R C 0.704 176.917 176.300 -0.146 0.000 1.033 62 R CA 2.581 58.603 56.100 -0.130 0.000 1.000 62 R CB 0.236 30.485 30.300 -0.084 0.000 0.906 62 R HN -0.427 7.588 8.270 -0.116 0.186 0.462 63 L N -7.692 113.432 121.223 -0.164 0.000 2.663 63 L HA 0.387 4.650 4.340 -0.127 0.000 0.218 63 L C 1.220 177.980 176.870 -0.184 0.000 1.043 63 L CA 0.930 55.683 54.840 -0.144 0.000 0.876 63 L CB 1.025 43.027 42.059 -0.095 0.000 1.263 63 L HN -0.929 7.150 8.230 -0.192 0.036 0.486 64 G N -2.327 106.297 108.800 -0.294 0.000 4.432 64 G HA2 0.367 4.192 3.960 -0.224 0.000 0.294 64 G HA3 0.367 4.140 3.960 -0.312 0.000 0.294 64 G C -1.422 173.144 174.900 -0.556 0.000 1.141 64 G CA -0.162 44.732 45.100 -0.343 0.000 0.895 64 G HN -0.000 8.079 8.290 -0.352 0.000 0.548 65 G N 0.655 109.183 108.800 -0.454 0.000 3.069 65 G HA2 0.323 4.022 3.960 -0.436 0.000 0.205 65 G HA3 0.323 4.106 3.960 -0.408 -0.068 0.205 65 G C -1.193 173.595 174.900 -0.187 0.000 1.771 65 G CA -0.019 44.845 45.100 -0.393 0.000 0.739 65 G HN -0.529 7.560 8.290 -0.336 0.000 0.784 66 S N 0.626 116.246 115.700 -0.134 0.000 2.911 66 S HA 0.322 4.753 4.470 -0.066 0.000 0.261 66 S C -0.357 174.216 174.600 -0.045 0.000 1.021 66 S CA -0.056 58.103 58.200 -0.068 0.000 1.222 66 S CB 1.997 65.182 63.200 -0.025 0.000 1.171 66 S HN -0.218 8.003 8.310 -0.150 0.000 0.669 67 G N 0.609 109.357 108.800 -0.086 0.000 3.441 67 G HA2 0.410 4.460 3.960 0.149 0.000 0.195 67 G HA3 0.410 4.426 3.960 -0.055 -0.089 0.195 67 G C -0.785 173.986 174.900 -0.215 0.000 1.633 67 G CA -1.206 43.875 45.100 -0.031 0.000 0.895 67 G HN -0.244 7.968 8.290 -0.131 0.000 0.654 68 G N 0.699 109.367 108.800 -0.220 0.000 2.203 68 G HA2 -0.275 3.568 3.960 -0.196 0.000 0.231 68 G HA3 -0.275 3.477 3.960 -0.348 0.000 0.231 68 G C -0.736 173.889 174.900 -0.459 0.000 1.058 68 G CA 0.003 44.916 45.100 -0.313 0.000 0.781 68 G HN -0.151 8.370 8.290 -0.124 -0.306 0.496 69 H N -1.224 117.802 119.070 -0.073 0.000 3.024 69 H HA 0.334 4.859 4.556 -0.052 0.000 0.305 69 H C -0.238 175.057 175.328 -0.055 0.000 1.506 69 H CA -1.756 54.254 56.048 -0.063 0.000 1.324 69 H CB 2.466 32.185 29.762 -0.071 0.000 1.925 69 H HN 0.225 9.045 8.280 -0.039 -0.563 0.661 70 M N -0.942 118.725 119.600 0.111 0.000 2.557 70 M HA 0.008 4.502 4.480 0.022 0.000 0.262 70 M C 0.816 177.128 176.300 0.020 0.000 1.168 70 M CA 1.138 56.462 55.300 0.039 0.000 1.194 70 M CB 0.497 33.112 32.600 0.026 0.000 1.311 70 M HN 0.078 8.461 8.290 0.155 0.000 0.489 71 G N 0.270 109.075 108.800 0.008 0.000 2.367 71 G HA2 -0.065 3.886 3.960 -0.015 0.000 0.282 71 G HA3 -0.065 3.870 3.960 -0.042 0.000 0.282 71 G C -1.410 173.464 174.900 -0.042 0.000 1.140 71 G CA -0.267 44.819 45.100 -0.023 0.000 1.088 71 G HN 0.093 8.394 8.290 0.019 0.000 0.431 72 S N 5.486 121.166 115.700 -0.033 0.000 2.638 72 S HA 0.122 4.607 4.470 -0.102 -0.076 0.298 72 S C 0.400 174.981 174.600 -0.032 0.000 1.111 72 S CA -1.634 56.533 58.200 -0.055 0.000 1.027 72 S CB 2.124 65.306 63.200 -0.029 0.000 1.064 72 S HN -0.399 7.900 8.310 -0.017 0.000 0.525 73 G N 0.546 109.321 108.800 -0.041 0.000 2.447 73 G HA2 -0.273 3.813 3.960 0.210 0.000 0.220 73 G HA3 -0.273 4.072 3.960 0.098 -0.326 0.220 73 G C -2.318 172.716 174.900 0.223 0.000 1.261 73 G CA -0.462 44.706 45.100 0.113 0.000 1.000 73 G HN 0.595 8.752 8.290 -0.136 0.052 0.515 74 G N -1.599 107.399 108.800 0.329 0.000 2.400 74 G HA2 -0.026 4.328 3.960 0.657 0.000 0.301 74 G HA3 -0.026 4.107 3.960 0.288 0.000 0.301 74 G C -1.307 173.690 174.900 0.163 0.000 1.154 74 G CA -1.318 44.001 45.100 0.365 0.000 0.852 74 G HN -0.171 8.347 8.290 0.238 -0.085 0.511 75 D N 0.478 120.962 120.400 0.139 0.000 2.367 75 D HA -0.102 4.593 4.640 0.033 -0.036 0.255 75 D C -0.890 175.438 176.300 0.046 0.000 1.300 75 D CA 0.678 54.713 54.000 0.059 0.000 0.959 75 D CB -0.797 40.026 40.800 0.039 0.000 1.064 75 D HN 0.037 8.530 8.370 0.206 0.000 0.509 76 V N 4.181 124.116 119.914 0.035 0.000 3.130 76 V HA 0.203 4.336 4.120 0.022 0.000 0.310 76 V C -0.928 175.175 176.094 0.015 0.000 1.158 76 V CA -2.097 60.218 62.300 0.025 0.000 1.029 76 V CB 3.333 35.173 31.823 0.029 0.000 1.057 76 V HN -0.469 7.741 8.190 0.034 0.000 0.436 77 M N 3.642 123.249 119.600 0.011 0.000 2.290 77 M HA -0.106 4.376 4.480 0.004 0.000 0.356 77 M C -0.641 175.663 176.300 0.007 0.000 1.448 77 M CA 0.293 55.597 55.300 0.007 0.000 0.993 77 M CB -0.149 32.455 32.600 0.005 0.000 1.934 77 M HN -0.080 8.216 8.290 0.011 0.000 0.461 78 V N 6.204 126.120 119.914 0.004 0.000 2.364 78 V HA -0.150 3.974 4.120 0.007 0.000 0.252 78 V C 0.234 176.330 176.094 0.004 0.000 1.075 78 V CA 0.798 63.101 62.300 0.004 0.000 1.033 78 V CB -0.886 30.938 31.823 0.001 0.000 1.116 78 V HN 0.435 8.626 8.190 0.002 0.000 0.488 79 V N 6.261 126.179 119.914 0.006 0.000 3.528 79 V HA 0.156 4.279 4.120 0.004 0.000 0.294 79 V C 0.076 176.174 176.094 0.006 0.000 1.404 79 V CA -0.879 61.424 62.300 0.005 0.000 1.065 79 V CB 0.499 32.326 31.823 0.006 0.000 0.904 79 V HN 0.116 8.310 8.190 0.008 0.000 0.435 80 G N -0.612 108.192 108.800 0.007 0.000 2.270 80 G HA2 -0.335 3.629 3.960 0.007 0.000 0.224 80 G HA3 -0.335 3.628 3.960 0.006 0.000 0.224 80 G C -0.703 174.202 174.900 0.009 0.000 1.079 80 G CA -0.238 44.866 45.100 0.007 0.000 0.807 80 G HN -0.220 8.021 8.290 0.007 0.054 0.492 81 E N 0.270 120.477 120.200 0.012 0.000 2.235 81 E HA 0.432 4.789 4.350 0.012 0.000 0.265 81 E C -1.663 174.948 176.600 0.018 0.000 0.940 81 E CA -2.555 53.854 56.400 0.014 0.000 0.819 81 E CB 1.616 31.325 29.700 0.016 0.000 1.206 81 E HN -0.016 8.352 8.360 0.012 0.000 0.409 82 P HA 0.173 4.607 4.420 0.023 0.000 0.273 82 P C -0.774 176.547 177.300 0.036 0.000 1.250 82 P CA -0.168 62.947 63.100 0.025 0.000 0.793 82 P CB 0.650 32.363 31.700 0.023 0.000 1.011 83 T N -2.968 111.613 114.554 0.045 0.000 13.621 83 T HA -0.490 3.904 4.350 0.073 0.000 0.419 83 T C 0.018 174.764 174.700 0.076 0.000 1.441 83 T CA 2.370 64.512 62.100 0.069 0.000 2.349 83 T CB -1.618 67.297 68.868 0.079 0.000 2.788 83 T HN -0.119 8.144 8.240 0.039 0.000 0.506 84 L N 3.842 125.114 121.223 0.081 0.000 2.827 84 L HA -0.259 4.306 4.340 0.131 -0.146 0.280 84 L C -0.636 176.266 176.870 0.054 0.000 1.122 84 L CA 0.377 55.268 54.840 0.086 0.000 1.044 84 L CB -2.332 39.768 42.059 0.067 0.000 1.402 84 L HN 0.076 8.350 8.230 0.073 0.000 0.467 85 M N 2.096 121.722 119.600 0.045 0.000 1.904 85 M HA 0.216 4.707 4.480 0.017 0.000 0.203 85 M C -0.064 176.235 176.300 -0.002 0.000 1.379 85 M CA 1.313 56.623 55.300 0.017 0.000 0.949 85 M CB 3.394 36.000 32.600 0.009 0.000 1.612 85 M HN -0.323 7.957 8.290 0.057 0.044 0.585 86 G N -2.149 106.638 108.800 -0.021 0.000 2.667 86 G HA2 0.359 4.279 3.960 -0.067 0.000 0.209 86 G HA3 0.359 4.392 3.960 -0.089 -0.126 0.209 86 G C -1.044 173.787 174.900 -0.115 0.000 1.963 86 G CA -0.015 45.042 45.100 -0.072 0.000 0.728 86 G HN -0.131 8.076 8.290 -0.013 0.076 0.807 87 G N -1.703 106.959 108.800 -0.231 0.000 2.453 87 G HA2 0.313 4.064 3.960 -0.386 0.000 0.184 87 G HA3 0.313 4.074 3.960 -0.333 0.000 0.184 87 G C -0.696 173.668 174.900 -0.894 0.000 1.342 87 G CA 0.563 45.400 45.100 -0.439 0.000 0.771 87 G HN -0.352 7.817 8.290 -0.200 0.000 0.956 88 E N 3.990 123.886 120.200 -0.508 0.000 1.893 88 E HA 0.112 4.111 4.350 -0.584 0.000 0.269 88 E C 0.075 176.480 176.600 -0.325 0.000 1.129 88 E CA -1.348 54.786 56.400 -0.443 0.000 0.904 88 E CB -1.218 28.376 29.700 -0.177 0.000 1.077 88 E HN -0.568 7.617 8.360 -0.292 0.000 0.407 89 F N 5.988 125.953 119.950 0.025 0.000 2.029 89 F HA -0.241 4.300 4.527 0.022 0.000 0.247 89 F C 0.993 176.811 175.800 0.030 0.000 1.087 89 F CA 1.094 59.110 58.000 0.027 0.000 1.245 89 F CB -0.462 38.558 39.000 0.034 0.000 1.773 89 F HN -0.307 7.231 8.300 -1.271 0.000 0.489 90 G N -1.954 107.014 108.800 0.279 0.000 3.110 90 G HA2 0.213 4.246 3.960 0.122 0.000 0.207 90 G HA3 0.213 4.252 3.960 0.132 0.000 0.207 90 G C -1.049 173.941 174.900 0.151 0.000 1.841 90 G CA 0.210 45.405 45.100 0.158 0.000 0.751 90 G HN 0.030 8.527 8.290 0.345 0.000 0.771 91 D N -2.306 118.170 120.400 0.127 0.000 3.361 91 D HA 0.194 4.944 4.640 0.183 0.000 0.202 91 D C 1.248 177.619 176.300 0.119 0.000 1.208 91 D CA 0.395 54.476 54.000 0.135 0.000 1.397 91 D CB 1.519 42.375 40.800 0.094 0.000 0.948 91 D HN -0.000 8.433 8.370 0.104 0.000 0.167 92 E N -2.127 118.114 120.200 0.068 0.000 4.934 92 E HA -0.347 4.012 4.350 0.017 0.000 0.166 92 E C -0.533 176.073 176.600 0.009 0.000 1.091 92 E CA 2.749 59.168 56.400 0.032 0.000 2.341 92 E CB -1.085 28.630 29.700 0.024 0.000 1.744 92 E HN 0.485 8.880 8.360 0.058 0.000 0.492 93 D N -2.968 117.451 120.400 0.032 0.000 2.469 93 D HA 0.159 4.716 4.640 -0.138 0.000 0.213 93 D C -0.629 175.555 176.300 -0.194 0.000 1.135 93 D CA 0.286 54.217 54.000 -0.116 0.000 0.834 93 D CB 1.787 42.493 40.800 -0.157 0.000 1.009 93 D HN -0.177 8.144 8.370 0.117 0.118 0.507 94 E N -1.841 118.443 120.200 0.140 0.000 3.638 94 E HA -0.139 4.657 4.350 0.744 0.000 0.289 94 E C 1.010 177.681 176.600 0.119 0.000 1.464 94 E CA -0.163 56.431 56.400 0.323 0.000 1.396 94 E CB 0.624 30.491 29.700 0.279 0.000 1.303 94 E HN -0.263 8.091 8.360 0.144 0.091 0.785 95 R N 0.489 121.068 120.500 0.132 0.000 3.572 95 R HA -0.158 4.257 4.340 0.040 -0.051 0.186 95 R C -0.347 175.950 176.300 -0.005 0.000 1.727 95 R CA 0.569 56.695 56.100 0.043 0.000 1.267 95 R CB -1.992 28.315 30.300 0.012 0.000 1.318 95 R HN 0.394 8.768 8.270 0.174 0.000 0.718 96 L N 5.465 126.680 121.223 -0.013 0.000 2.449 96 L HA 0.367 5.046 4.340 -0.019 -0.350 0.255 96 L C -0.589 176.257 176.870 -0.040 0.000 1.167 96 L CA -1.616 53.210 54.840 -0.023 0.000 1.090 96 L CB -0.553 41.495 42.059 -0.019 0.000 1.385 96 L HN 0.014 8.099 8.230 -0.014 0.136 0.411 97 I N 0.181 120.717 120.570 -0.057 0.000 2.836 97 I HA -0.117 4.012 4.170 -0.068 0.000 0.285 97 I C 0.085 176.162 176.117 -0.067 0.000 1.174 97 I CA 0.378 61.635 61.300 -0.073 0.000 1.405 97 I CB 0.254 38.190 38.000 -0.106 0.000 1.385 97 I HN -0.594 7.541 8.210 -0.060 0.039 0.594 98 T N 3.388 117.889 114.554 -0.088 0.000 2.747 98 T HA 0.008 4.316 4.350 -0.071 0.000 0.301 98 T C -0.473 174.127 174.700 -0.167 0.000 0.952 98 T CA -0.979 61.058 62.100 -0.105 0.000 0.983 98 T CB 0.022 68.825 68.868 -0.109 0.000 0.930 98 T HN 0.024 8.210 8.240 -0.090 0.000 0.494 99 R N 6.220 126.663 120.500 -0.096 0.000 2.387 99 R HA -0.162 4.102 4.340 -0.127 0.000 0.321 99 R C -1.122 174.978 176.300 -0.334 0.000 1.174 99 R CA 0.379 56.433 56.100 -0.076 0.000 1.002 99 R CB -1.090 29.339 30.300 0.215 0.000 1.028 99 R HN 0.441 8.687 8.270 -0.040 0.000 0.482 100 L N 5.545 126.364 121.223 -0.673 0.000 2.397 100 L HA 0.303 4.330 4.340 -0.521 0.000 0.266 100 L C -1.635 174.621 176.870 -1.025 0.000 1.040 100 L CA -1.749 52.655 54.840 -0.727 0.000 0.800 100 L CB 4.202 45.882 42.059 -0.631 0.000 1.324 100 L HN 0.326 8.136 8.230 -0.700 0.000 0.469 101 E N -3.348 116.569 120.200 -0.472 0.000 2.244 101 E HA 0.179 4.407 4.350 -0.336 -0.080 0.266 101 E C -1.213 175.488 176.600 0.167 0.000 0.914 101 E CA -1.751 54.519 56.400 -0.218 0.000 0.794 101 E CB 1.579 31.143 29.700 -0.227 0.000 1.210 101 E HN -0.011 8.186 8.360 -0.272 0.000 0.414 102 N N 1.459 120.264 118.700 0.175 0.000 2.467 102 N HA 0.051 4.626 4.740 -0.275 0.000 0.262 102 N C 1.061 176.587 175.510 0.028 0.000 1.234 102 N CA -0.188 52.848 53.050 -0.023 0.000 0.952 102 N CB 1.443 39.912 38.487 -0.030 0.000 1.158 102 N HN 0.458 8.872 8.380 0.244 0.112 0.463 103 T N 2.479 116.990 114.554 -0.071 0.000 2.746 103 T HA -0.307 4.048 4.350 0.008 0.000 0.267 103 T C 0.811 175.534 174.700 0.037 0.000 1.039 103 T CA 3.451 65.539 62.100 -0.020 0.000 1.142 103 T CB 0.322 69.147 68.868 -0.072 0.000 0.866 103 T HN 0.511 8.635 8.240 -0.193 0.000 0.444 104 Q N 1.335 121.142 119.800 0.012 0.000 3.135 104 Q HA 0.051 4.413 4.340 0.037 0.000 0.344 104 Q C -0.322 175.723 176.000 0.075 0.000 1.321 104 Q CA -1.437 54.382 55.803 0.028 0.000 1.050 104 Q CB -1.180 27.548 28.738 -0.017 0.000 1.498 104 Q HN -0.222 8.026 8.270 -0.038 0.000 0.503 105 F N 1.733 121.686 119.950 0.005 0.000 2.407 105 F HA -0.183 4.377 4.527 0.055 0.000 0.299 105 F C 0.101 175.928 175.800 0.044 0.000 1.097 105 F CA 0.976 59.003 58.000 0.045 0.000 1.422 105 F CB 0.367 39.411 39.000 0.073 0.000 1.067 105 F HN -0.660 7.744 8.300 0.293 0.071 0.539 106 D N 0.528 120.720 120.400 -0.347 0.000 4.769 106 D HA -0.372 4.046 4.640 -0.371 0.000 0.434 106 D C -0.374 175.626 176.300 -0.500 0.000 1.471 106 D CA 2.627 56.393 54.000 -0.390 0.000 1.222 106 D CB 0.221 40.927 40.800 -0.156 0.000 0.703 106 D HN 0.098 8.405 8.370 -0.047 0.035 0.751 107 A N -4.672 117.963 122.820 -0.308 0.000 2.740 107 A HA -0.280 3.989 4.320 -0.132 -0.028 0.291 107 A C -0.056 177.439 177.584 -0.149 0.000 1.432 107 A CA 0.353 52.261 52.037 -0.215 0.000 0.728 107 A CB -1.511 17.325 19.000 -0.273 0.000 1.091 107 A HN -0.640 7.528 8.150 -0.213 -0.146 0.431 108 A N -0.851 121.907 122.820 -0.104 0.000 2.067 108 A HA -0.225 4.046 4.320 -0.081 0.000 0.219 108 A C 0.240 177.792 177.584 -0.054 0.000 1.158 108 A CA 1.963 53.956 52.037 -0.074 0.000 0.661 108 A CB 0.249 19.216 19.000 -0.055 0.000 0.801 108 A HN 0.575 9.080 8.150 -0.097 -0.413 0.452 109 N N -2.594 116.077 118.700 -0.048 0.000 2.599 109 N HA 0.147 4.869 4.740 -0.030 0.000 0.309 109 N C -0.655 174.837 175.510 -0.029 0.000 1.743 109 N CA -1.440 51.591 53.050 -0.032 0.000 0.918 109 N CB 0.511 38.985 38.487 -0.022 0.000 1.339 109 N HN -0.382 7.923 8.380 -0.054 0.043 0.493 110 G N 1.590 110.367 108.800 -0.038 0.000 2.595 110 G HA2 -0.388 3.552 3.960 -0.033 0.000 0.297 110 G HA3 -0.388 3.561 3.960 -0.018 0.000 0.297 110 G C 0.258 175.145 174.900 -0.023 0.000 1.181 110 G CA 0.938 46.020 45.100 -0.029 0.000 0.963 110 G HN -0.498 7.762 8.290 -0.051 0.000 0.541 111 I N 2.842 123.409 120.570 -0.005 0.000 3.771 111 I HA 0.093 4.276 4.170 0.022 0.000 0.327 111 I C -1.160 174.966 176.117 0.015 0.000 1.435 111 I CA -0.558 60.750 61.300 0.013 0.000 1.259 111 I CB -1.429 36.583 38.000 0.020 0.000 1.292 111 I HN 0.067 8.274 8.210 -0.004 0.000 0.429 112 D N 0.345 120.745 120.400 0.000 0.000 2.836 112 D HA 0.148 4.798 4.640 0.016 0.000 0.215 112 D C -2.699 173.592 176.300 -0.015 0.000 1.255 112 D CA -0.098 53.903 54.000 0.002 0.000 0.822 112 D CB 3.305 44.105 40.800 -0.001 0.000 1.656 112 D HN -0.887 7.363 8.370 -0.015 0.111 0.511 113 D N 3.946 124.341 120.400 -0.009 0.000 2.467 113 D HA 0.374 4.990 4.640 -0.041 0.000 0.245 113 D C -1.514 174.776 176.300 -0.018 0.000 1.038 113 D CA -1.835 52.150 54.000 -0.025 0.000 1.038 113 D CB 3.276 44.060 40.800 -0.027 0.000 1.278 113 D HN 0.042 8.416 8.370 0.006 0.000 0.564 114 E N 0.000 120.185 120.200 -0.024 0.000 2.725 114 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 114 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 114 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 114 E HN 0.000 8.340 8.360 -0.033 0.000 0.440