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 1oqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFQFGEMIL QKTGXKEVVH SYAIYGcYcG WGGQGRAQDA TDRccFVHDc DATA SEQUENCE cYGTVNXDcX NXXXXXXPKT ATYSYSFENG DIVcGDXNDL cLRTVcEcDR DATA SEQUENCE AAAIcLGQNV NTYDKNYEYY SIXSHcTEES EQc 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.563 175.510 0.089 0.000 1.280 1 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 1 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 2 L N -0.727 120.547 121.223 0.085 0.000 2.201 2 L HA 0.052 4.392 4.340 0.001 0.000 0.212 2 L C 1.310 178.217 176.870 0.062 0.000 1.105 2 L CA 1.112 56.023 54.840 0.118 0.000 0.775 2 L CB -0.579 41.486 42.059 0.010 0.000 0.913 2 L HN 0.419 8.649 8.230 -0.000 0.000 0.440 3 F N 0.778 120.774 119.950 0.076 0.000 2.126 3 F HA -0.256 4.272 4.527 0.001 0.000 0.299 3 F C 2.720 178.564 175.800 0.073 0.000 1.096 3 F CA 1.416 59.450 58.000 0.056 0.000 1.255 3 F CB -0.686 38.334 39.000 0.032 0.000 0.997 3 F HN 0.127 8.427 8.300 -0.000 0.000 0.479 4 Q N -1.368 118.574 119.800 0.236 0.000 2.083 4 Q HA -0.183 4.158 4.340 0.001 0.000 0.198 4 Q C 2.190 178.315 176.000 0.208 0.000 0.969 4 Q CA 1.343 57.232 55.803 0.144 0.000 0.838 4 Q CB -0.548 28.113 28.738 -0.129 0.000 0.900 4 Q HN 0.328 8.598 8.270 -0.000 0.000 0.436 5 F N 1.334 121.331 119.950 0.079 0.000 2.126 5 F HA -0.083 4.445 4.527 0.000 0.000 0.299 5 F C 2.033 177.849 175.800 0.026 0.000 1.096 5 F CA 1.642 59.676 58.000 0.058 0.000 1.255 5 F CB -0.926 38.125 39.000 0.085 0.000 0.997 5 F HN 0.032 8.332 8.300 -0.000 0.000 0.479 6 G N -0.377 108.435 108.800 0.019 0.000 2.422 6 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 6 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 6 G C 1.592 176.528 174.900 0.061 0.000 1.146 6 G CA 0.814 45.883 45.100 -0.052 0.000 0.769 6 G HN 0.454 8.744 8.290 -0.000 0.000 0.547 7 E N -0.320 119.985 120.200 0.176 0.000 2.106 7 E HA -0.013 4.337 4.350 0.001 0.000 0.192 7 E C 2.553 179.354 176.600 0.335 0.000 0.984 7 E CA 0.758 57.320 56.400 0.270 0.000 0.806 7 E CB -0.154 29.782 29.700 0.392 0.000 0.750 7 E HN 0.402 8.762 8.360 -0.000 0.000 0.458 8 M N 0.049 119.822 119.600 0.288 0.000 2.175 8 M HA -0.115 4.366 4.480 0.001 0.000 0.264 8 M C 2.144 178.532 176.300 0.147 0.000 1.063 8 M CA 1.190 56.690 55.300 0.333 0.000 1.119 8 M CB -0.065 32.680 32.600 0.243 0.000 1.377 8 M HN 0.139 8.429 8.290 -0.000 0.000 0.415 9 I N -0.215 120.361 120.570 0.010 0.000 2.202 9 I HA -0.280 3.891 4.170 0.001 0.000 0.242 9 I C 2.333 178.417 176.117 -0.054 0.000 1.091 9 I CA 0.748 61.971 61.300 -0.128 0.000 1.368 9 I CB -0.326 37.467 38.000 -0.346 0.000 1.058 9 I HN 0.235 8.445 8.210 -0.000 0.000 0.410 10 L N 0.792 122.011 121.223 -0.006 0.000 2.012 10 L HA -0.264 4.076 4.340 0.001 0.000 0.210 10 L C 2.509 179.355 176.870 -0.040 0.000 1.073 10 L CA 1.962 56.803 54.840 0.002 0.000 0.748 10 L CB -0.766 41.314 42.059 0.036 0.000 0.891 10 L HN 0.202 8.432 8.230 -0.000 0.000 0.431 11 Q N -0.297 119.462 119.800 -0.068 0.000 2.050 11 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 11 Q C 2.066 177.946 176.000 -0.199 0.000 0.980 11 Q CA 1.917 57.565 55.803 -0.259 0.000 0.840 11 Q CB -0.108 28.200 28.738 -0.716 0.000 0.898 11 Q HN 0.388 8.658 8.270 -0.000 0.000 0.424 12 K N -0.868 119.464 120.400 -0.114 0.000 2.305 12 K HA 0.032 4.352 4.320 0.001 0.000 0.199 12 K C 1.673 178.240 176.600 -0.054 0.000 1.047 12 K CA 1.446 57.688 56.287 -0.075 0.000 0.976 12 K CB 0.342 32.823 32.500 -0.031 0.000 0.765 12 K HN 0.516 8.766 8.250 -0.000 0.000 0.474 13 T N -3.260 111.267 114.554 -0.044 0.000 2.975 13 T HA 0.291 4.641 4.350 0.001 0.000 0.257 13 T C 0.865 175.555 174.700 -0.016 0.000 1.003 13 T CA 0.391 62.486 62.100 -0.009 0.000 0.932 13 T CB 0.624 69.530 68.868 0.062 0.000 1.087 13 T HN 0.276 8.516 8.240 -0.000 0.000 0.512 17 E N 1.790 122.002 120.200 0.020 0.000 2.194 17 E HA 0.033 4.384 4.350 0.001 0.000 0.284 17 E C 0.747 177.360 176.600 0.022 0.000 1.035 17 E CA -0.217 56.210 56.400 0.045 0.000 0.836 17 E CB 1.849 31.620 29.700 0.120 0.000 1.070 17 E HN 0.385 8.745 8.360 -0.000 0.000 0.401 18 V N 5.036 124.962 119.914 0.019 0.000 2.324 18 V HA -0.238 3.882 4.120 0.001 0.000 0.250 18 V C 1.981 178.057 176.094 -0.030 0.000 1.060 18 V CA 2.514 64.835 62.300 0.034 0.000 1.042 18 V CB -0.148 31.637 31.823 -0.063 0.000 0.650 18 V HN 0.688 8.878 8.190 -0.000 0.000 0.450 19 V N -1.632 118.201 119.914 -0.136 0.000 2.867 19 V HA -0.169 3.951 4.120 0.001 0.000 0.260 19 V C 2.102 178.002 176.094 -0.324 0.000 1.099 19 V CA 2.277 64.438 62.300 -0.231 0.000 1.122 19 V CB -1.238 30.392 31.823 -0.323 0.000 0.708 19 V HN 0.778 8.968 8.190 -0.000 0.000 0.490 20 H N 0.165 119.252 119.070 0.028 0.000 2.652 20 H HA 0.411 4.968 4.556 0.001 0.000 0.274 20 H C 1.753 177.070 175.328 -0.019 0.000 1.021 20 H CA 0.827 56.883 56.048 0.013 0.000 1.187 20 H CB 0.704 30.471 29.762 0.008 0.000 1.505 20 H HN 0.782 9.062 8.280 -0.000 0.000 0.530 21 S N -1.109 114.602 115.700 0.020 0.000 4.163 21 S HA -0.015 4.456 4.470 0.001 0.000 0.164 21 S C 1.452 176.050 174.600 -0.003 0.000 0.896 21 S CA -0.357 57.823 58.200 -0.033 0.000 1.125 21 S CB -0.254 62.745 63.200 -0.335 0.000 1.698 21 S HN 0.033 8.343 8.310 -0.000 0.000 0.817 22 Y N 2.809 123.161 120.300 0.087 0.000 2.256 22 Y HA 0.179 4.729 4.550 0.001 0.000 0.288 22 Y C 2.980 178.920 175.900 0.068 0.000 1.155 22 Y CA 0.847 58.961 58.100 0.023 0.000 1.203 22 Y CB -0.909 37.482 38.460 -0.115 0.000 0.980 22 Y HN 0.566 8.846 8.280 -0.000 0.000 0.530 23 A N 0.504 123.424 122.820 0.167 0.000 2.125 23 A HA -0.101 4.220 4.320 0.001 0.000 0.219 23 A C 1.788 179.478 177.584 0.176 0.000 1.156 23 A CA 1.644 53.774 52.037 0.156 0.000 0.671 23 A CB -1.201 17.860 19.000 0.102 0.000 0.794 23 A HN 0.647 8.797 8.150 -0.000 0.000 0.459 24 I N -5.606 115.020 120.570 0.094 0.000 3.936 24 I HA 0.418 4.588 4.170 0.001 0.000 0.330 24 I C 0.032 176.169 176.117 0.034 0.000 1.509 24 I CA -0.707 60.581 61.300 -0.021 0.000 1.126 24 I CB -0.003 37.741 38.000 -0.426 0.000 1.115 24 I HN 0.105 8.315 8.210 -0.000 0.000 0.424 25 Y N 2.647 122.947 120.300 0.000 0.000 2.361 25 Y HA 0.657 5.207 4.550 0.001 0.000 0.332 25 Y C 1.188 177.101 175.900 0.021 0.000 1.101 25 Y CA 0.987 59.076 58.100 -0.019 0.000 1.137 25 Y CB 1.141 39.592 38.460 -0.015 0.000 1.207 25 Y HN 0.443 8.723 8.280 -0.000 0.000 0.463 26 G N 2.310 111.005 108.800 -0.176 0.000 2.575 26 G HA2 -0.307 3.653 3.960 0.001 0.000 0.267 26 G HA3 -0.307 3.653 3.960 0.001 0.000 0.267 26 G C 0.442 175.380 174.900 0.064 0.000 1.264 26 G CA -0.064 44.959 45.100 -0.127 0.000 0.935 26 G HN 0.877 9.167 8.290 -0.000 0.000 0.568 27 c N -1.098 117.508 118.600 0.011 0.000 3.070 27 c HA 0.500 5.070 4.570 0.001 0.000 0.280 27 c C 1.748 175.516 174.090 -0.536 0.000 1.264 27 c CA 1.040 57.270 56.329 -0.166 0.000 1.690 27 c CB -0.980 41.413 42.510 -0.196 0.000 2.049 27 c HN 0.511 8.741 8.230 -0.000 0.000 0.636 28 Y N -2.265 118.120 120.300 0.141 0.000 2.585 28 Y HA 0.122 4.672 4.550 0.001 0.000 0.272 28 Y C 2.371 178.371 175.900 0.168 0.000 1.119 28 Y CA 0.206 58.407 58.100 0.168 0.000 1.255 28 Y CB -0.587 38.003 38.460 0.217 0.000 1.284 28 Y HN 0.157 8.437 8.280 -0.000 0.000 0.499 29 c N 0.316 119.088 118.600 0.288 0.000 2.435 29 c HA 0.151 4.721 4.570 0.001 0.000 0.279 29 c C 2.050 176.269 174.090 0.215 0.000 1.321 29 c CA 1.103 57.577 56.329 0.240 0.000 1.752 29 c CB -1.327 41.351 42.510 0.280 0.000 1.959 29 c HN 0.604 8.834 8.230 -0.000 0.000 0.500 30 G N -1.921 107.019 108.800 0.234 0.000 2.882 30 G HA2 0.322 4.282 3.960 0.001 0.000 0.164 30 G HA3 0.322 4.282 3.960 0.001 0.000 0.164 30 G C -1.198 173.883 174.900 0.301 0.000 1.429 30 G CA -0.425 44.847 45.100 0.287 0.000 1.059 30 G HN 0.429 8.719 8.290 -0.000 0.000 0.581 31 W N 1.357 122.697 121.300 0.066 0.000 1.864 31 W HA 0.583 5.243 4.660 0.001 0.000 0.425 31 W C 0.673 177.204 176.519 0.021 0.000 0.791 31 W CA -0.014 57.364 57.345 0.054 0.000 1.650 31 W CB 0.522 30.019 29.460 0.062 0.000 1.791 31 W HN 0.675 8.855 8.180 -0.000 0.000 0.266 32 G N -0.294 108.568 108.800 0.103 0.000 3.324 32 G HA2 0.506 4.467 3.960 0.001 0.000 0.188 32 G HA3 0.506 4.467 3.960 0.001 0.000 0.188 32 G C 0.742 175.586 174.900 -0.093 0.000 1.384 32 G CA 0.100 45.180 45.100 -0.034 0.000 0.841 32 G HN 0.702 8.992 8.290 -0.000 0.000 0.758 33 G N -0.775 107.865 108.800 -0.267 0.000 2.134 33 G HA2 0.049 4.009 3.960 0.001 0.000 0.209 33 G HA3 0.049 4.009 3.960 0.001 0.000 0.209 33 G C 0.070 174.988 174.900 0.029 0.000 0.993 33 G CA 1.108 46.213 45.100 0.008 0.000 0.669 33 G HN 1.356 9.646 8.290 -0.000 0.000 0.519 34 Q N -1.727 117.930 119.800 -0.238 0.000 2.575 34 Q HA 0.668 5.008 4.340 0.001 0.000 0.290 34 Q C 0.432 176.374 176.000 -0.097 0.000 0.963 34 Q CA -0.271 55.508 55.803 -0.039 0.000 0.783 34 Q CB 1.566 30.307 28.738 0.005 0.000 1.467 34 Q HN 1.971 10.241 8.270 -0.000 0.000 0.402 35 G N 0.772 109.600 108.800 0.047 0.000 2.681 35 G HA2 -0.245 3.715 3.960 0.001 0.000 0.220 35 G HA3 -0.245 3.715 3.960 0.001 0.000 0.220 35 G C -1.103 173.881 174.900 0.140 0.000 1.353 35 G CA -0.205 44.933 45.100 0.064 0.000 0.872 35 G HN 0.806 9.095 8.290 -0.000 0.000 0.557 36 R N 0.235 120.803 120.500 0.112 0.000 2.410 36 R HA 0.618 4.959 4.340 0.001 0.000 0.288 36 R C 0.933 177.321 176.300 0.146 0.000 1.051 36 R CA 0.088 56.241 56.100 0.087 0.000 1.021 36 R CB 0.647 30.971 30.300 0.039 0.000 1.032 36 R HN 1.511 9.781 8.270 -0.000 0.000 0.481 37 A N 3.328 126.197 122.820 0.082 0.000 2.524 37 A HA -0.004 4.316 4.320 0.001 0.000 0.250 37 A C 0.609 178.159 177.584 -0.057 0.000 1.078 37 A CA -0.099 51.983 52.037 0.076 0.000 0.761 37 A CB 0.494 19.457 19.000 -0.062 0.000 1.012 37 A HN 0.840 8.990 8.150 -0.000 0.000 0.500 38 Q N 0.942 120.624 119.800 -0.196 0.000 2.311 38 Q HA 0.014 4.354 4.340 0.001 0.000 0.203 38 Q C -0.044 175.706 176.000 -0.416 0.000 0.954 38 Q CA 1.515 57.033 55.803 -0.474 0.000 0.885 38 Q CB 0.042 28.046 28.738 -1.224 0.000 0.963 38 Q HN 1.033 9.303 8.270 -0.000 0.000 0.471 39 D N -3.625 116.620 120.400 -0.258 0.000 2.809 39 D HA 0.193 4.833 4.640 0.001 0.000 0.336 39 D C 0.203 176.486 176.300 -0.028 0.000 1.367 39 D CA 0.095 54.025 54.000 -0.118 0.000 0.815 39 D CB -0.230 40.511 40.800 -0.097 0.000 1.381 39 D HN -0.169 8.201 8.370 -0.000 0.000 0.471 40 A N -0.179 122.651 122.820 0.016 0.000 1.902 40 A HA -0.083 4.237 4.320 0.001 0.000 0.217 40 A C 1.977 179.585 177.584 0.041 0.000 1.181 40 A CA 2.733 54.787 52.037 0.029 0.000 0.623 40 A CB -1.315 17.706 19.000 0.035 0.000 0.818 40 A HN 0.613 8.763 8.150 -0.000 0.000 0.443 41 T N -0.300 114.291 114.554 0.060 0.000 2.684 41 T HA -0.155 4.195 4.350 0.001 0.000 0.267 41 T C 1.768 176.510 174.700 0.071 0.000 1.036 41 T CA 1.702 63.828 62.100 0.044 0.000 1.148 41 T CB -0.420 68.442 68.868 -0.010 0.000 0.863 41 T HN 0.527 8.767 8.240 -0.000 0.000 0.436 42 D N 0.482 120.958 120.400 0.126 0.000 2.117 42 D HA -0.048 4.593 4.640 0.001 0.000 0.197 42 D C 2.383 178.774 176.300 0.152 0.000 0.987 42 D CA 1.015 55.120 54.000 0.174 0.000 0.829 42 D CB -0.153 40.701 40.800 0.089 0.000 0.961 42 D HN 0.202 8.572 8.370 -0.000 0.000 0.460 43 R N -0.621 119.926 120.500 0.078 0.000 2.096 43 R HA -0.086 4.254 4.340 0.001 0.000 0.235 43 R C 2.515 178.866 176.300 0.086 0.000 1.127 43 R CA 1.169 57.312 56.100 0.072 0.000 0.968 43 R CB -0.299 30.020 30.300 0.032 0.000 0.861 43 R HN 0.275 8.545 8.270 -0.000 0.000 0.440 44 c N -0.694 117.938 118.600 0.055 0.000 2.413 44 c HA -0.173 4.397 4.570 0.001 0.000 0.276 44 c C 2.807 176.927 174.090 0.049 0.000 1.248 44 c CA 0.361 56.707 56.329 0.028 0.000 1.742 44 c CB -0.932 41.571 42.510 -0.011 0.000 2.017 44 c HN 0.650 8.880 8.230 -0.000 0.000 0.481 45 c N -0.227 118.428 118.600 0.091 0.000 2.446 45 c HA -0.089 4.481 4.570 0.001 0.000 0.277 45 c C 2.438 176.624 174.090 0.160 0.000 1.275 45 c CA 0.794 57.204 56.329 0.135 0.000 1.727 45 c CB -1.595 41.031 42.510 0.193 0.000 2.010 45 c HN 0.668 8.898 8.230 -0.000 0.000 0.486 46 F N 1.761 121.704 119.950 -0.011 0.000 2.134 46 F HA -0.129 4.398 4.527 0.001 0.000 0.299 46 F C 2.218 177.943 175.800 -0.126 0.000 1.097 46 F CA 1.540 59.422 58.000 -0.198 0.000 1.264 46 F CB -0.665 37.967 39.000 -0.613 0.000 1.001 46 F HN 0.029 8.329 8.300 -0.000 0.000 0.479 47 V N 0.515 120.316 119.914 -0.189 0.000 2.332 47 V HA -0.365 3.756 4.120 0.001 0.000 0.248 47 V C 2.655 178.603 176.094 -0.243 0.000 1.055 47 V CA 2.399 64.548 62.300 -0.250 0.000 1.038 47 V CB -1.073 30.694 31.823 -0.094 0.000 0.651 47 V HN 0.549 8.739 8.190 -0.000 0.000 0.450 48 H N -0.145 118.773 119.070 -0.253 0.000 2.423 48 H HA -0.144 4.413 4.556 0.001 0.000 0.297 48 H C 2.039 177.126 175.328 -0.402 0.000 1.075 48 H CA 1.699 57.550 56.048 -0.327 0.000 1.342 48 H CB 0.008 29.588 29.762 -0.304 0.000 1.395 48 H HN 0.428 8.708 8.280 -0.000 0.000 0.530 49 D N 0.198 120.435 120.400 -0.272 0.000 2.104 49 D HA -0.137 4.503 4.640 0.001 0.000 0.194 49 D C 2.527 178.651 176.300 -0.293 0.000 0.994 49 D CA 1.293 55.145 54.000 -0.248 0.000 0.830 49 D CB -0.641 40.096 40.800 -0.105 0.000 0.959 49 D HN 0.381 8.751 8.370 -0.000 0.000 0.452 50 c N 0.313 118.638 118.600 -0.459 0.000 2.446 50 c HA -0.110 4.460 4.570 0.001 0.000 0.277 50 c C 3.021 176.963 174.090 -0.245 0.000 1.275 50 c CA -0.092 56.011 56.329 -0.377 0.000 1.727 50 c CB -1.026 41.178 42.510 -0.510 0.000 2.010 50 c HN 0.486 8.716 8.230 -0.000 0.000 0.486 51 c N 0.163 118.599 118.600 -0.272 0.000 2.393 51 c HA -0.178 4.392 4.570 0.001 0.000 0.276 51 c C 2.642 176.671 174.090 -0.101 0.000 1.215 51 c CA 1.223 57.430 56.329 -0.202 0.000 1.743 51 c CB -1.557 40.802 42.510 -0.252 0.000 2.044 51 c HN 0.648 8.878 8.230 -0.000 0.000 0.464 52 Y N 1.409 121.479 120.300 -0.385 0.000 2.193 52 Y HA -0.067 4.484 4.550 0.001 0.000 0.285 52 Y C 2.708 178.492 175.900 -0.192 0.000 1.166 52 Y CA 1.395 59.313 58.100 -0.302 0.000 1.181 52 Y CB -1.580 36.700 38.460 -0.301 0.000 0.976 52 Y HN 0.474 8.754 8.280 -0.000 0.000 0.520 53 G N -0.912 107.878 108.800 -0.016 0.000 2.475 53 G HA2 -0.298 3.663 3.960 0.001 0.000 0.220 53 G HA3 -0.298 3.663 3.960 0.001 0.000 0.220 53 G C 1.647 176.514 174.900 -0.056 0.000 1.125 53 G CA 1.737 46.811 45.100 -0.043 0.000 0.755 53 G HN 0.488 8.778 8.290 -0.000 0.000 0.565 54 T N -1.742 112.770 114.554 -0.069 0.000 3.160 54 T HA 0.271 4.621 4.350 0.001 0.000 0.257 54 T C 0.569 175.226 174.700 -0.073 0.000 1.147 54 T CA -0.064 61.995 62.100 -0.068 0.000 1.064 54 T CB 0.166 68.990 68.868 -0.074 0.000 0.949 54 T HN -0.061 8.179 8.240 -0.000 0.000 0.526 55 V N 3.281 123.143 119.914 -0.087 0.000 2.348 55 V HA 0.381 4.501 4.120 0.001 0.000 0.270 55 V C -0.101 175.938 176.094 -0.092 0.000 1.037 55 V CA -1.039 61.197 62.300 -0.107 0.000 0.872 55 V CB 0.610 32.329 31.823 -0.173 0.000 1.002 55 V HN 0.418 8.608 8.190 -0.000 0.000 0.464 69 K N 1.047 121.334 120.400 -0.187 0.000 2.148 69 K HA -0.035 4.286 4.320 0.001 0.000 0.204 69 K C 1.064 177.649 176.600 -0.025 0.000 1.050 69 K CA 2.074 58.347 56.287 -0.023 0.000 0.942 69 K CB 0.090 32.590 32.500 -0.001 0.000 0.724 69 K HN 0.509 8.759 8.250 -0.000 0.000 0.446 70 T N -3.099 111.427 114.554 -0.047 0.000 3.003 70 T HA 0.362 4.713 4.350 0.001 0.000 0.261 70 T C 0.451 175.132 174.700 -0.032 0.000 1.003 70 T CA -0.154 61.930 62.100 -0.027 0.000 0.917 70 T CB 0.430 69.287 68.868 -0.017 0.000 1.084 70 T HN 0.132 8.372 8.240 -0.000 0.000 0.522 71 A N 2.141 124.935 122.820 -0.043 0.000 2.491 71 A HA 0.486 4.807 4.320 0.001 0.000 0.261 71 A C 0.384 177.935 177.584 -0.055 0.000 1.101 71 A CA -0.034 51.988 52.037 -0.025 0.000 0.772 71 A CB -0.327 18.667 19.000 -0.010 0.000 1.043 71 A HN 0.343 8.493 8.150 -0.000 0.000 0.501 72 T N 4.232 118.749 114.554 -0.062 0.000 2.738 72 T HA 0.481 4.831 4.350 0.001 0.000 0.298 72 T C -0.094 174.554 174.700 -0.087 0.000 0.962 72 T CA 0.147 62.156 62.100 -0.150 0.000 0.972 72 T CB -0.272 68.553 68.868 -0.071 0.000 0.928 72 T HN 0.557 8.797 8.240 -0.000 0.000 0.474 73 Y N 0.691 121.023 120.300 0.054 0.000 2.645 73 Y HA 0.820 5.370 4.550 0.001 0.000 0.341 73 Y C 0.306 176.261 175.900 0.091 0.000 1.234 73 Y CA -1.877 56.253 58.100 0.050 0.000 1.352 73 Y CB 0.376 38.853 38.460 0.028 0.000 1.556 73 Y HN 0.322 8.602 8.280 -0.000 0.000 0.607 74 S N 0.445 116.406 115.700 0.436 0.000 2.519 74 S HA 0.587 5.057 4.470 0.001 0.000 0.309 74 S C -1.723 173.084 174.600 0.344 0.000 1.100 74 S CA -0.644 57.721 58.200 0.276 0.000 1.059 74 S CB 0.260 63.533 63.200 0.122 0.000 1.008 74 S HN 0.686 8.996 8.310 -0.000 0.000 0.478 75 Y N 0.397 120.749 120.300 0.086 0.000 2.670 75 Y HA 0.842 5.393 4.550 0.001 0.000 0.334 75 Y C -0.699 175.125 175.900 -0.128 0.000 1.185 75 Y CA -1.198 56.895 58.100 -0.012 0.000 1.053 75 Y CB 0.695 39.162 38.460 0.012 0.000 1.298 75 Y HN 0.574 8.854 8.280 -0.000 0.000 0.459 76 S N 0.448 115.924 115.700 -0.373 0.000 2.625 76 S HA 0.774 5.244 4.470 0.001 0.000 0.271 76 S C -1.927 172.495 174.600 -0.297 0.000 1.161 76 S CA -0.861 57.007 58.200 -0.553 0.000 0.820 76 S CB 1.438 64.483 63.200 -0.260 0.000 1.137 76 S HN 0.544 8.854 8.310 -0.000 0.000 0.470 77 F N 1.213 121.181 119.950 0.031 0.000 2.404 77 F HA 0.616 5.144 4.527 0.001 0.000 0.339 77 F C 0.664 176.487 175.800 0.038 0.000 1.105 77 F CA -0.496 57.551 58.000 0.079 0.000 1.087 77 F CB 1.351 40.400 39.000 0.082 0.000 1.143 77 F HN 0.535 8.835 8.300 -0.000 0.000 0.491 78 E N 2.740 123.073 120.200 0.222 0.000 2.302 78 E HA 0.162 4.512 4.350 0.001 0.000 0.263 78 E C -0.735 175.927 176.600 0.103 0.000 0.897 78 E CA -0.621 55.852 56.400 0.122 0.000 0.809 78 E CB 1.489 31.234 29.700 0.075 0.000 1.270 78 E HN 0.631 8.991 8.360 -0.000 0.000 0.410 79 N N 1.813 120.561 118.700 0.080 0.000 2.721 79 N HA -0.267 4.473 4.740 0.001 0.000 0.249 79 N C 0.826 176.368 175.510 0.054 0.000 1.072 79 N CA 1.468 54.551 53.050 0.055 0.000 0.710 79 N CB -0.783 37.730 38.487 0.043 0.000 0.993 79 N HN 1.057 9.437 8.380 -0.000 0.000 0.547 80 G N -1.075 107.765 108.800 0.066 0.000 2.241 80 G HA2 -0.305 3.656 3.960 0.001 0.000 0.244 80 G HA3 -0.305 3.656 3.960 0.001 0.000 0.244 80 G C -0.105 174.844 174.900 0.082 0.000 0.998 80 G CA 0.563 45.688 45.100 0.042 0.000 0.621 80 G HN 0.571 8.861 8.290 -0.000 0.000 0.519 81 D N 0.290 120.758 120.400 0.112 0.000 2.348 81 D HA 0.619 5.260 4.640 0.001 0.000 0.249 81 D C 0.526 176.959 176.300 0.220 0.000 1.110 81 D CA -0.429 53.647 54.000 0.127 0.000 0.967 81 D CB 0.639 41.492 40.800 0.088 0.000 1.139 81 D HN 0.266 8.636 8.370 -0.000 0.000 0.466 82 I N 1.570 122.262 120.570 0.203 0.000 2.378 82 I HA 0.224 4.395 4.170 0.001 0.000 0.291 82 I C -0.566 175.631 176.117 0.134 0.000 0.992 82 I CA -0.929 60.521 61.300 0.249 0.000 1.154 82 I CB 1.889 40.032 38.000 0.237 0.000 1.315 82 I HN -0.002 8.208 8.210 -0.000 0.000 0.448 83 V N 5.860 125.845 119.914 0.119 0.000 2.357 83 V HA 0.218 4.338 4.120 0.001 0.000 0.284 83 V C -0.196 175.937 176.094 0.064 0.000 1.018 83 V CA -0.562 61.776 62.300 0.065 0.000 0.841 83 V CB 1.389 33.237 31.823 0.042 0.000 0.991 83 V HN 0.802 8.992 8.190 -0.000 0.000 0.437 84 c N 4.464 123.078 118.600 0.022 0.000 2.464 84 c HA 0.448 5.019 4.570 0.001 0.000 0.370 84 c C 1.638 175.732 174.090 0.008 0.000 1.267 84 c CA 0.009 56.338 56.329 -0.001 0.000 1.781 84 c CB -0.052 42.403 42.510 -0.092 0.000 2.431 84 c HN 1.083 9.313 8.230 -0.000 0.000 0.556 85 G N 2.269 111.090 108.800 0.035 0.000 3.088 85 G HA2 0.047 4.007 3.960 0.001 0.000 0.217 85 G HA3 0.047 4.007 3.960 0.001 0.000 0.217 85 G C 0.310 175.222 174.900 0.021 0.000 1.159 85 G CA 0.071 45.184 45.100 0.023 0.000 0.760 85 G HN 0.673 8.963 8.290 -0.000 0.000 0.550 89 D N 4.574 124.975 120.400 0.002 0.000 3.061 89 D HA -0.086 4.554 4.640 0.001 0.000 0.226 89 D C 1.758 178.052 176.300 -0.010 0.000 1.168 89 D CA 0.134 54.132 54.000 -0.002 0.000 0.822 89 D CB 0.336 41.139 40.800 0.004 0.000 1.152 89 D HN 0.386 8.756 8.370 -0.000 0.000 0.555 90 L N 2.888 124.100 121.223 -0.018 0.000 2.137 90 L HA -0.218 4.122 4.340 0.001 0.000 0.213 90 L C 2.715 179.562 176.870 -0.037 0.000 1.085 90 L CA 1.084 55.908 54.840 -0.028 0.000 0.760 90 L CB -1.157 40.885 42.059 -0.029 0.000 0.893 90 L HN 0.443 8.673 8.230 -0.000 0.000 0.434 91 c N 0.251 118.831 118.600 -0.033 0.000 2.486 91 c HA 0.076 4.646 4.570 0.001 0.000 0.279 91 c C 2.789 176.856 174.090 -0.038 0.000 1.302 91 c CA 0.128 56.430 56.329 -0.044 0.000 1.720 91 c CB -0.697 41.788 42.510 -0.042 0.000 2.030 91 c HN 0.528 8.758 8.230 -0.000 0.000 0.490 92 L N 0.722 121.942 121.223 -0.006 0.000 2.042 92 L HA -0.140 4.200 4.340 0.001 0.000 0.210 92 L C 2.807 179.672 176.870 -0.008 0.000 1.076 92 L CA 1.782 56.647 54.840 0.043 0.000 0.749 92 L CB -0.707 41.400 42.059 0.081 0.000 0.893 92 L HN 0.314 8.544 8.230 -0.000 0.000 0.432 93 R N -0.406 120.069 120.500 -0.041 0.000 2.148 93 R HA -0.094 4.247 4.340 0.001 0.000 0.223 93 R C 2.118 178.339 176.300 -0.133 0.000 1.088 93 R CA 1.623 57.669 56.100 -0.089 0.000 0.985 93 R CB -0.519 29.746 30.300 -0.058 0.000 0.880 93 R HN 0.095 8.365 8.270 -0.000 0.000 0.451 94 T N -0.411 114.079 114.554 -0.107 0.000 2.896 94 T HA -0.003 4.348 4.350 0.001 0.000 0.263 94 T C 1.613 176.224 174.700 -0.148 0.000 1.050 94 T CA 1.283 63.314 62.100 -0.114 0.000 1.140 94 T CB -0.052 68.761 68.868 -0.092 0.000 0.877 94 T HN 0.008 8.248 8.240 -0.000 0.000 0.457 95 V N 0.858 120.680 119.914 -0.153 0.000 2.261 95 V HA -0.213 3.907 4.120 0.001 0.000 0.246 95 V C 2.794 178.705 176.094 -0.304 0.000 1.047 95 V CA 1.678 63.882 62.300 -0.161 0.000 1.015 95 V CB -0.869 30.903 31.823 -0.085 0.000 0.642 95 V HN 0.668 8.858 8.190 -0.000 0.000 0.446 96 c N 0.509 118.722 118.600 -0.644 0.000 2.398 96 c HA -0.202 4.368 4.570 0.001 0.000 0.276 96 c C 2.841 176.619 174.090 -0.519 0.000 1.222 96 c CA 1.638 57.301 56.329 -1.110 0.000 1.746 96 c CB -1.087 40.754 42.510 -1.116 0.000 2.039 96 c HN 0.619 8.849 8.230 -0.000 0.000 0.470 97 E N -0.201 119.813 120.200 -0.311 0.000 2.110 97 E HA -0.166 4.184 4.350 0.001 0.000 0.193 97 E C 2.288 178.791 176.600 -0.163 0.000 0.988 97 E CA 1.538 57.822 56.400 -0.193 0.000 0.804 97 E CB -0.784 28.836 29.700 -0.134 0.000 0.745 97 E HN 0.782 9.142 8.360 -0.000 0.000 0.458 98 c N 1.440 119.944 118.600 -0.161 0.000 2.398 98 c HA -0.163 4.408 4.570 0.001 0.000 0.276 98 c C 2.296 176.316 174.090 -0.117 0.000 1.222 98 c CA 0.892 57.138 56.329 -0.138 0.000 1.746 98 c CB -0.831 41.600 42.510 -0.132 0.000 2.039 98 c HN 0.399 8.629 8.230 -0.000 0.000 0.470 99 D N -0.160 120.093 120.400 -0.246 0.000 2.117 99 D HA -0.095 4.546 4.640 0.001 0.000 0.198 99 D C 2.276 178.451 176.300 -0.208 0.000 0.982 99 D CA 0.890 54.560 54.000 -0.551 0.000 0.828 99 D CB -0.526 40.030 40.800 -0.406 0.000 0.967 99 D HN 0.503 8.873 8.370 -0.000 0.000 0.464 100 R N 0.907 121.316 120.500 -0.151 0.000 2.082 100 R HA -0.154 4.187 4.340 0.001 0.000 0.234 100 R C 2.121 178.409 176.300 -0.019 0.000 1.136 100 R CA 1.881 57.948 56.100 -0.054 0.000 0.935 100 R CB -0.355 29.897 30.300 -0.079 0.000 0.842 100 R HN 0.097 8.367 8.270 -0.000 0.000 0.430 101 A N 0.635 123.427 122.820 -0.045 0.000 1.908 101 A HA -0.148 4.173 4.320 0.001 0.000 0.218 101 A C 2.395 179.972 177.584 -0.010 0.000 1.181 101 A CA 1.947 53.968 52.037 -0.027 0.000 0.627 101 A CB -0.864 18.112 19.000 -0.040 0.000 0.818 101 A HN 0.630 8.780 8.150 -0.000 0.000 0.445 102 A N -0.464 122.353 122.820 -0.005 0.000 1.929 102 A HA 0.259 4.579 4.320 0.001 0.000 0.216 102 A C 2.454 180.058 177.584 0.033 0.000 1.176 102 A CA 1.774 53.819 52.037 0.015 0.000 0.628 102 A CB -0.853 18.132 19.000 -0.025 0.000 0.816 102 A HN 1.035 9.185 8.150 -0.000 0.000 0.444 103 A N -0.201 122.689 122.820 0.117 0.000 1.969 103 A HA -0.006 4.314 4.320 0.001 0.000 0.218 103 A C 2.066 179.648 177.584 -0.004 0.000 1.169 103 A CA 1.369 53.437 52.037 0.052 0.000 0.635 103 A CB -0.506 18.579 19.000 0.142 0.000 0.810 103 A HN 0.483 8.633 8.150 -0.000 0.000 0.445 104 I N -1.109 119.470 120.570 0.015 0.000 2.286 104 I HA -0.247 3.923 4.170 0.001 0.000 0.245 104 I C 2.661 178.771 176.117 -0.011 0.000 1.104 104 I CA 1.037 62.341 61.300 0.006 0.000 1.397 104 I CB -0.293 37.716 38.000 0.014 0.000 1.072 104 I HN 0.557 8.767 8.210 -0.000 0.000 0.417 105 c N 1.257 119.847 118.600 -0.017 0.000 2.429 105 c HA -0.136 4.435 4.570 0.001 0.000 0.277 105 c C 2.755 176.821 174.090 -0.040 0.000 1.262 105 c CA 0.759 57.075 56.329 -0.021 0.000 1.733 105 c CB -1.006 41.493 42.510 -0.018 0.000 2.010 105 c HN 0.399 8.629 8.230 -0.000 0.000 0.483 106 L N 1.032 122.198 121.223 -0.094 0.000 2.012 106 L HA -0.036 4.304 4.340 0.001 0.000 0.210 106 L C 2.918 179.751 176.870 -0.061 0.000 1.073 106 L CA 1.890 56.636 54.840 -0.157 0.000 0.748 106 L CB -1.265 40.529 42.059 -0.441 0.000 0.891 106 L HN 0.573 8.803 8.230 -0.000 0.000 0.431 107 G N -0.964 107.803 108.800 -0.056 0.000 2.422 107 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 107 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 107 G C 1.490 176.392 174.900 0.004 0.000 1.146 107 G CA 0.359 45.448 45.100 -0.018 0.000 0.769 107 G HN 0.415 8.705 8.290 -0.000 0.000 0.547 108 Q N -0.103 119.698 119.800 0.002 0.000 2.364 108 Q HA 0.023 4.364 4.340 0.001 0.000 0.207 108 Q C 1.162 177.178 176.000 0.026 0.000 0.970 108 Q CA 0.638 56.449 55.803 0.012 0.000 0.888 108 Q CB 0.134 28.876 28.738 0.008 0.000 0.951 108 Q HN 0.417 8.687 8.270 -0.000 0.000 0.469 109 N N -0.528 118.195 118.700 0.037 0.000 2.197 109 N HA 0.014 4.755 4.740 0.001 0.000 0.228 109 N C 1.277 176.851 175.510 0.106 0.000 1.212 109 N CA 0.307 53.395 53.050 0.063 0.000 0.883 109 N CB 1.320 39.840 38.487 0.055 0.000 1.107 109 N HN 0.110 8.490 8.380 -0.000 0.000 0.519 110 V N -0.066 119.911 119.914 0.104 0.000 2.759 110 V HA -0.156 3.965 4.120 0.001 0.000 0.256 110 V C 2.139 178.310 176.094 0.127 0.000 1.080 110 V CA 1.632 64.016 62.300 0.140 0.000 1.101 110 V CB -0.659 31.212 31.823 0.080 0.000 0.698 110 V HN 0.244 8.434 8.190 -0.000 0.000 0.477 111 N N 2.700 121.454 118.700 0.089 0.000 2.364 111 N HA -0.188 4.553 4.740 0.001 0.000 0.183 111 N C 1.432 177.002 175.510 0.100 0.000 1.022 111 N CA 2.217 55.314 53.050 0.078 0.000 0.883 111 N CB -0.685 37.833 38.487 0.052 0.000 0.965 111 N HN 0.756 9.136 8.380 -0.000 0.000 0.438 112 T N -3.588 111.041 114.554 0.124 0.000 3.176 112 T HA 0.109 4.459 4.350 0.001 0.000 0.263 112 T C 0.218 175.045 174.700 0.211 0.000 1.021 112 T CA -0.801 61.383 62.100 0.141 0.000 0.905 112 T CB -1.001 67.936 68.868 0.115 0.000 1.057 112 T HN 0.182 8.422 8.240 -0.000 0.000 0.558 113 Y N 2.898 123.255 120.300 0.096 0.000 2.717 113 Y HA 0.281 4.831 4.550 0.001 0.000 0.330 113 Y C -0.072 175.940 175.900 0.188 0.000 1.217 113 Y CA 0.008 58.188 58.100 0.133 0.000 1.506 113 Y CB 0.396 38.856 38.460 0.001 0.000 1.268 113 Y HN 0.187 8.467 8.280 -0.000 0.000 0.561 114 D N 5.641 126.069 120.400 0.048 0.000 2.469 114 D HA 0.176 4.817 4.640 0.001 0.000 0.251 114 D C 0.206 176.389 176.300 -0.195 0.000 1.173 114 D CA -0.544 53.443 54.000 -0.022 0.000 0.882 114 D CB 1.298 42.044 40.800 -0.090 0.000 1.129 114 D HN 0.674 9.044 8.370 -0.000 0.000 0.549 115 K N 1.783 122.182 120.400 -0.001 0.000 2.293 115 K HA -0.129 4.191 4.320 0.001 0.000 0.204 115 K C 1.139 177.648 176.600 -0.153 0.000 1.045 115 K CA 0.797 57.099 56.287 0.026 0.000 0.933 115 K CB 0.155 32.720 32.500 0.109 0.000 0.736 115 K HN 0.403 8.653 8.250 -0.000 0.000 0.463 116 N N -0.147 118.374 118.700 -0.299 0.000 2.550 116 N HA -0.100 4.641 4.740 0.001 0.000 0.186 116 N C 0.574 175.771 175.510 -0.522 0.000 1.110 116 N CA 0.906 53.739 53.050 -0.363 0.000 0.912 116 N CB 0.137 38.373 38.487 -0.419 0.000 0.968 116 N HN 0.275 8.655 8.380 -0.000 0.000 0.448 117 Y N 1.159 121.122 120.300 -0.562 0.000 2.466 117 Y HA 0.209 4.760 4.550 0.001 0.000 0.272 117 Y C 0.423 175.939 175.900 -0.639 0.000 1.169 117 Y CA -0.401 57.178 58.100 -0.867 0.000 1.285 117 Y CB -0.037 37.491 38.460 -1.555 0.000 1.078 117 Y HN -0.066 8.214 8.280 -0.000 0.000 0.523 118 E N 0.120 120.148 120.200 -0.286 0.000 2.324 118 E HA 0.022 4.373 4.350 0.001 0.000 0.271 118 E C -0.698 175.843 176.600 -0.098 0.000 1.028 118 E CA -0.067 56.191 56.400 -0.235 0.000 0.890 118 E CB 0.119 29.702 29.700 -0.194 0.000 1.004 118 E HN 0.294 8.654 8.360 -0.000 0.000 0.431 119 Y N 0.233 120.590 120.300 0.095 0.000 4.409 119 Y HA -0.315 4.236 4.550 0.001 0.000 0.228 119 Y C 0.606 176.594 175.900 0.148 0.000 1.108 119 Y CA 0.444 58.603 58.100 0.097 0.000 1.955 119 Y CB -2.757 35.736 38.460 0.056 0.000 1.615 119 Y HN 0.696 8.976 8.280 -0.000 0.000 0.665 120 Y N 1.206 121.569 120.300 0.104 0.000 2.352 120 Y HA -0.180 4.370 4.550 0.001 0.000 0.292 120 Y C 2.291 178.327 175.900 0.227 0.000 1.136 120 Y CA 1.556 59.737 58.100 0.134 0.000 1.227 120 Y CB -0.043 38.406 38.460 -0.018 0.000 0.991 120 Y HN 0.349 8.629 8.280 -0.000 0.000 0.545 121 S N -0.250 115.588 115.700 0.230 0.000 2.607 121 S HA -0.022 4.449 4.470 0.001 0.000 0.224 121 S C 0.950 175.593 174.600 0.071 0.000 0.969 121 S CA 0.128 58.407 58.200 0.131 0.000 0.927 121 S CB -1.240 62.044 63.200 0.139 0.000 0.772 121 S HN 0.452 8.762 8.310 -0.000 0.000 0.533 125 H N -0.748 118.134 119.070 -0.312 0.000 3.436 125 H HA 0.600 5.156 4.556 0.001 0.000 0.312 125 H C 0.540 175.767 175.328 -0.168 0.000 1.675 125 H CA -0.398 55.441 56.048 -0.348 0.000 1.361 125 H CB 0.176 29.406 29.762 -0.886 0.000 1.731 125 H HN 0.099 8.379 8.280 -0.000 0.000 0.732 126 c N -0.006 118.645 118.600 0.084 0.000 4.497 126 c HA -0.153 4.418 4.570 0.001 0.000 0.292 126 c C 1.483 175.586 174.090 0.021 0.000 1.366 126 c CA 1.054 57.420 56.329 0.061 0.000 1.987 126 c CB -2.931 39.592 42.510 0.022 0.000 1.241 126 c HN 0.933 9.163 8.230 -0.000 0.000 0.788 127 T N -0.073 114.494 114.554 0.021 0.000 3.054 127 T HA 0.046 4.397 4.350 0.001 0.000 0.255 127 T C 1.095 175.804 174.700 0.016 0.000 1.035 127 T CA 0.854 62.956 62.100 0.005 0.000 0.941 127 T CB 0.112 68.967 68.868 -0.022 0.000 1.026 127 T HN 0.842 9.082 8.240 -0.000 0.000 0.533 128 E N 1.043 121.262 120.200 0.032 0.000 2.790 128 E HA 0.252 4.602 4.350 0.001 0.000 0.256 128 E C -0.042 176.575 176.600 0.029 0.000 1.246 128 E CA -0.576 55.843 56.400 0.031 0.000 1.041 128 E CB 0.211 29.935 29.700 0.040 0.000 1.272 128 E HN 0.225 8.585 8.360 -0.000 0.000 0.603 129 E N 0.230 120.443 120.200 0.022 0.000 2.608 129 E HA 0.004 4.355 4.350 0.001 0.000 0.259 129 E C -0.582 176.030 176.600 0.019 0.000 0.951 129 E CA 0.227 56.637 56.400 0.017 0.000 0.945 129 E CB 0.459 30.163 29.700 0.006 0.000 0.916 129 E HN 0.358 8.718 8.360 -0.000 0.000 0.477 130 S N 3.119 118.835 115.700 0.026 0.000 2.652 130 S HA 0.154 4.624 4.470 0.001 0.000 0.270 130 S C -0.334 174.228 174.600 -0.064 0.000 1.243 130 S CA -0.989 57.237 58.200 0.042 0.000 0.999 130 S CB 0.988 64.245 63.200 0.095 0.000 0.973 130 S HN 0.440 8.750 8.310 -0.000 0.000 0.544 131 E N 1.795 121.842 120.200 -0.254 0.000 2.390 131 E HA 0.220 4.570 4.350 0.001 0.000 0.261 131 E C -0.341 176.082 176.600 -0.295 0.000 1.076 131 E CA -0.193 55.837 56.400 -0.616 0.000 0.905 131 E CB 0.401 28.971 29.700 -1.882 0.000 0.984 131 E HN 0.403 8.763 8.360 -0.000 0.000 0.427 132 Q N 0.607 120.377 119.800 -0.048 0.000 2.375 132 Q HA 0.330 4.671 4.340 0.001 0.000 0.271 132 Q C -0.167 176.048 176.000 0.359 0.000 1.074 132 Q CA -0.611 55.301 55.803 0.181 0.000 0.808 132 Q CB 1.701 30.482 28.738 0.073 0.000 1.327 132 Q HN 0.525 8.795 8.270 -0.000 0.000 0.441 133 c N 0.000 118.779 118.600 0.299 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.384 56.329 0.092 0.000 1.963 133 c CB 0.000 42.480 42.510 -0.051 0.000 2.134 133 c HN 0.000 8.230 8.230 -0.000 0.000 0.568