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 1mm5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNADEWMTTF RENIAQTWQQ PEHYDLYIPA ITWHARFAYD KEKTDRYNER DATA SEQUENCE PWGGGFGLSR WDEKGNWHGL YAMAFKDSWN KWEPIAGYGW ESTWRPLADE DATA SEQUENCE NFHLGLGFTA GVTARDNWNY IPLPVLLPLA SVGYGPVTFQ MTYIPGTYNN DATA SEQUENCE GNVYFAWMRF QFLEHHHHHH 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 M HA 0.000 3.960 4.480 -0.867 0.000 0.227 1 M C 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 54.997 55.300 -0.505 0.000 0.988 1 M CB 0.000 32.424 32.600 -0.294 0.000 1.302 2 N N 0.849 119.506 118.700 -0.071 0.000 2.240 2 N HA -0.056 4.700 4.740 0.027 0.000 0.250 2 N C 0.632 176.224 175.510 0.137 0.000 1.316 2 N CA 0.278 53.346 53.050 0.030 0.000 0.894 2 N CB 2.035 40.533 38.487 0.018 0.000 1.101 2 N HN -0.259 8.062 8.380 -0.097 0.000 0.491 3 A N -0.903 121.986 122.820 0.115 0.000 1.843 3 A HA -0.131 4.295 4.320 0.176 0.000 0.213 3 A C 1.506 179.165 177.584 0.124 0.000 1.202 3 A CA 2.868 54.982 52.037 0.128 0.000 0.607 3 A CB 0.193 19.237 19.000 0.073 0.000 0.847 3 A HN 0.460 8.655 8.150 0.076 0.000 0.445 4 D N -2.287 118.165 120.400 0.087 0.000 2.234 4 D HA -0.126 4.559 4.640 0.074 0.000 0.205 4 D C 1.826 178.185 176.300 0.099 0.000 0.962 4 D CA 2.871 56.917 54.000 0.078 0.000 0.855 4 D CB -0.484 40.347 40.800 0.051 0.000 0.951 4 D HN 0.292 8.704 8.370 0.069 0.000 0.500 5 E N 0.042 120.299 120.200 0.096 0.000 2.077 5 E HA -0.238 4.152 4.350 0.067 0.000 0.193 5 E C 2.261 178.954 176.600 0.155 0.000 0.989 5 E CA 3.143 59.592 56.400 0.082 0.000 0.800 5 E CB -0.407 29.305 29.700 0.021 0.000 0.746 5 E HN 0.446 8.833 8.360 0.083 0.023 0.452 6 W N 0.112 121.413 121.300 0.001 0.000 2.402 6 W HA -0.086 4.579 4.660 0.008 0.000 0.286 6 W C 2.442 178.966 176.519 0.010 0.000 1.221 6 W CA 2.216 59.556 57.345 -0.009 0.000 1.257 6 W CB -0.361 29.066 29.460 -0.055 0.000 1.120 6 W HN -0.657 7.696 8.180 0.289 0.000 0.551 7 M N 0.093 119.837 119.600 0.241 0.000 2.081 7 M HA -0.396 4.147 4.480 0.105 0.000 0.261 7 M C 1.527 177.924 176.300 0.161 0.000 1.075 7 M CA 4.451 59.836 55.300 0.141 0.000 1.133 7 M CB 0.051 32.697 32.600 0.078 0.000 1.330 7 M HN -0.729 7.578 8.290 0.224 0.118 0.414 8 T N -0.898 113.736 114.554 0.133 0.000 2.803 8 T HA -0.415 3.988 4.350 0.088 0.000 0.269 8 T C 2.206 176.986 174.700 0.133 0.000 1.052 8 T CA 4.917 67.082 62.100 0.108 0.000 1.136 8 T CB -0.171 68.746 68.868 0.080 0.000 0.864 8 T HN 0.147 8.462 8.240 0.125 0.000 0.467 9 T N 1.998 116.665 114.554 0.188 0.000 2.737 9 T HA -0.310 4.126 4.350 0.144 0.000 0.265 9 T C 1.754 176.615 174.700 0.268 0.000 1.038 9 T CA 4.042 66.270 62.100 0.212 0.000 1.144 9 T CB -0.456 68.560 68.868 0.248 0.000 0.866 9 T HN -0.486 7.853 8.240 0.207 0.026 0.434 10 F N 3.297 123.309 119.950 0.103 0.000 2.187 10 F HA -0.147 4.414 4.527 0.055 0.000 0.295 10 F C 1.732 177.527 175.800 -0.008 0.000 1.091 10 F CA 2.824 60.852 58.000 0.048 0.000 1.308 10 F CB 0.021 39.034 39.000 0.022 0.000 1.030 10 F HN -0.742 7.834 8.300 0.459 0.000 0.487 11 R N -1.463 119.124 120.500 0.145 0.000 2.127 11 R HA -0.358 3.969 4.340 -0.022 0.000 0.238 11 R C 2.745 179.039 176.300 -0.010 0.000 1.134 11 R CA 3.726 59.843 56.100 0.029 0.000 0.975 11 R CB -0.475 29.852 30.300 0.044 0.000 0.865 11 R HN 0.684 8.971 8.270 0.210 0.109 0.447 12 E N -1.311 118.902 120.200 0.022 0.000 2.107 12 E HA -0.222 4.139 4.350 0.019 0.000 0.191 12 E C 2.320 178.908 176.600 -0.021 0.000 0.982 12 E CA 3.112 59.522 56.400 0.016 0.000 0.809 12 E CB -0.371 29.357 29.700 0.047 0.000 0.756 12 E HN -0.369 8.002 8.360 0.064 0.026 0.459 13 N N -0.089 118.569 118.700 -0.070 0.000 2.250 13 N HA -0.118 4.585 4.740 -0.061 0.000 0.181 13 N C 2.439 177.847 175.510 -0.170 0.000 1.017 13 N CA 2.492 55.470 53.050 -0.121 0.000 0.866 13 N CB 0.035 38.403 38.487 -0.200 0.000 0.985 13 N HN -0.807 7.437 8.380 -0.063 0.098 0.429 14 I N -0.295 120.122 120.570 -0.254 0.000 2.406 14 I HA -0.168 3.788 4.170 -0.357 0.000 0.249 14 I C 1.642 177.594 176.117 -0.275 0.000 1.122 14 I CA 3.417 64.507 61.300 -0.350 0.000 1.431 14 I CB 0.145 37.876 38.000 -0.448 0.000 1.087 14 I HN 0.294 8.355 8.210 -0.248 0.000 0.424 15 A N -1.087 121.649 122.820 -0.141 0.000 1.929 15 A HA -0.239 4.066 4.320 -0.024 0.000 0.216 15 A C 2.110 179.721 177.584 0.045 0.000 1.176 15 A CA 3.116 55.133 52.037 -0.032 0.000 0.628 15 A CB -0.753 18.241 19.000 -0.010 0.000 0.816 15 A HN 0.113 8.078 8.150 -0.125 0.110 0.444 16 Q N -2.922 116.893 119.800 0.023 0.000 2.230 16 Q HA -0.158 4.349 4.340 0.056 -0.133 0.202 16 Q C 2.547 178.594 176.000 0.079 0.000 0.963 16 Q CA 2.792 58.624 55.803 0.049 0.000 0.866 16 Q CB 0.485 29.242 28.738 0.031 0.000 0.931 16 Q HN -0.381 7.882 8.270 -0.012 0.000 0.452 17 T N -3.032 111.575 114.554 0.089 0.000 3.014 17 T HA -0.099 4.317 4.350 0.110 0.000 0.263 17 T C 0.727 175.600 174.700 0.289 0.000 1.078 17 T CA 3.090 65.279 62.100 0.148 0.000 1.135 17 T CB 0.065 69.014 68.868 0.134 0.000 0.895 17 T HN -0.470 7.675 8.240 0.035 0.117 0.480 18 W N 0.469 121.756 121.300 -0.022 0.000 2.762 18 W HA 0.130 4.790 4.660 -0.001 0.000 0.265 18 W C 1.549 178.081 176.519 0.021 0.000 1.263 18 W CA 1.019 58.364 57.345 -0.000 0.000 1.411 18 W CB -0.209 29.252 29.460 0.001 0.000 1.065 18 W HN -0.556 7.680 8.180 0.307 0.128 0.609 19 Q N -2.016 117.921 119.800 0.228 0.000 2.163 19 Q HA -0.129 4.287 4.340 0.127 0.000 0.198 19 Q C 0.459 176.506 176.000 0.079 0.000 0.954 19 Q CA 1.736 57.617 55.803 0.130 0.000 0.851 19 Q CB 0.720 29.518 28.738 0.101 0.000 0.928 19 Q HN -0.453 7.851 8.270 0.221 0.099 0.459 20 Q N -1.307 118.534 119.800 0.070 0.000 2.636 20 Q HA 0.391 4.745 4.340 0.023 0.000 0.233 20 Q C -1.993 174.004 176.000 -0.006 0.000 1.143 20 Q CA -2.457 53.364 55.803 0.030 0.000 0.969 20 Q CB 0.142 28.898 28.738 0.029 0.000 1.185 20 Q HN -0.598 7.726 8.270 0.090 0.000 0.546 21 P HA 0.033 4.462 4.420 0.014 0.000 0.293 21 P C -0.174 177.109 177.300 -0.029 0.000 1.298 21 P CA -0.499 62.629 63.100 0.047 0.000 0.757 21 P CB 0.831 32.638 31.700 0.177 0.000 1.262 22 E N -3.497 116.723 120.200 0.034 0.000 7.284 22 E HA -0.336 4.062 4.350 0.081 0.000 0.335 22 E C -1.613 175.009 176.600 0.038 0.000 0.856 22 E CA 1.147 57.563 56.400 0.027 0.000 1.267 22 E CB -0.667 29.029 29.700 -0.007 0.000 0.931 22 E HN 0.169 8.661 8.360 0.220 0.000 0.275 23 H N 3.589 122.738 119.070 0.131 0.000 2.529 23 H HA 0.240 4.880 4.556 0.140 0.000 0.348 23 H C -1.272 174.163 175.328 0.178 0.000 1.152 23 H CA -1.161 54.977 56.048 0.149 0.000 1.202 23 H CB 2.812 32.662 29.762 0.146 0.000 1.562 23 H HN 0.099 8.495 8.280 0.193 0.000 0.515 24 Y N 4.006 124.459 120.300 0.255 0.000 2.584 24 Y HA -0.095 4.567 4.550 0.187 0.000 0.351 24 Y C -1.500 174.561 175.900 0.268 0.000 1.030 24 Y CA 1.206 59.431 58.100 0.209 0.000 1.332 24 Y CB 0.054 38.605 38.460 0.152 0.000 1.148 24 Y HN 0.011 8.580 8.280 0.480 0.000 0.528 25 D N 6.277 126.816 120.400 0.232 0.000 2.253 25 D HA 0.680 5.689 4.640 0.339 -0.166 0.249 25 D C -0.923 175.603 176.300 0.376 0.000 1.049 25 D CA 0.147 54.333 54.000 0.310 0.000 0.929 25 D CB 2.986 43.956 40.800 0.283 0.000 1.176 25 D HN 0.167 8.561 8.370 0.041 0.000 0.437 26 L N -4.633 116.764 121.223 0.290 0.000 2.493 26 L HA 0.646 4.929 4.340 -0.227 -0.079 0.265 26 L C -2.385 174.450 176.870 -0.060 0.000 0.954 26 L CA -0.375 54.464 54.840 -0.001 0.000 0.844 26 L CB 2.795 44.888 42.059 0.057 0.000 1.302 26 L HN -0.138 8.263 8.230 0.286 0.000 0.405 27 Y N -2.435 117.729 120.300 -0.226 0.000 2.570 27 Y HA 1.146 5.771 4.550 -0.158 -0.169 0.345 27 Y C -1.737 173.925 175.900 -0.397 0.000 1.014 27 Y CA -3.078 54.884 58.100 -0.230 0.000 1.063 27 Y CB 3.226 41.592 38.460 -0.157 0.000 1.272 27 Y HN -0.539 6.900 8.280 -1.155 0.148 0.477 28 I N -7.994 112.419 120.570 -0.262 0.000 3.004 28 I HA 0.559 4.342 4.170 -0.644 0.000 0.305 28 I C -2.611 173.076 176.117 -0.717 0.000 1.312 28 I CA -3.429 57.558 61.300 -0.520 0.000 0.992 28 I CB 2.341 40.116 38.000 -0.375 0.000 1.282 28 I HN -0.180 7.952 8.210 -0.129 0.000 0.449 29 P HA -0.105 3.629 4.420 -1.143 0.000 0.266 29 P C -1.493 175.630 177.300 -0.295 0.000 1.193 29 P CA 0.985 63.573 63.100 -0.852 0.000 0.770 29 P CB 0.077 31.142 31.700 -1.058 0.000 0.836 30 A N 3.261 126.161 122.820 0.132 0.000 1.655 30 A HA 0.385 4.758 4.320 0.090 0.000 0.180 30 A C -1.358 176.367 177.584 0.236 0.000 1.582 30 A CA 0.489 52.621 52.037 0.159 0.000 1.292 30 A CB 1.780 20.854 19.000 0.122 0.000 1.144 30 A HN 0.445 8.852 8.150 0.429 0.000 0.609 31 I N -4.533 116.218 120.570 0.302 0.000 2.680 31 I HA 0.340 4.673 4.170 0.272 0.000 0.291 31 I C -2.478 173.804 176.117 0.275 0.000 1.244 31 I CA -0.110 61.358 61.300 0.280 0.000 1.042 31 I CB 2.665 40.827 38.000 0.270 0.000 1.277 31 I HN -0.346 8.090 8.210 0.376 0.000 0.423 32 T N 3.385 118.108 114.554 0.282 0.000 2.906 32 T HA 0.240 4.716 4.350 0.211 0.000 0.295 32 T C -1.625 173.234 174.700 0.264 0.000 1.075 32 T CA -1.172 61.078 62.100 0.250 0.000 1.005 32 T CB 2.137 71.187 68.868 0.304 0.000 1.136 32 T HN -0.087 8.318 8.240 0.275 0.000 0.498 33 W N 2.435 123.622 121.300 -0.189 0.000 2.415 33 W HA 0.175 4.896 4.660 0.101 0.000 0.355 33 W C -0.177 176.213 176.519 -0.215 0.000 1.161 33 W CA -1.350 55.937 57.345 -0.098 0.000 1.315 33 W CB 1.329 30.737 29.460 -0.087 0.000 1.261 33 W HN -0.290 7.885 8.180 -0.009 0.000 0.636 34 H N -0.898 118.229 119.070 0.095 0.000 2.492 34 H HA 0.237 4.839 4.556 0.077 0.000 0.345 34 H C -0.799 174.616 175.328 0.145 0.000 1.136 34 H CA -0.832 55.259 56.048 0.072 0.000 1.202 34 H CB 2.109 31.852 29.762 -0.031 0.000 1.524 34 H HN 0.079 8.526 8.280 0.278 0.000 0.506 35 A N 3.182 126.134 122.820 0.219 0.000 1.993 35 A HA 0.002 4.444 4.320 0.203 0.000 0.207 35 A C 0.839 178.547 177.584 0.206 0.000 1.224 35 A CA 0.781 52.929 52.037 0.185 0.000 0.749 35 A CB 0.887 19.949 19.000 0.104 0.000 0.884 35 A HN 0.451 8.704 8.150 0.172 0.000 0.467 36 R N -2.340 118.276 120.500 0.194 0.000 2.070 36 R HA -0.232 4.196 4.340 0.147 0.000 0.232 36 R C 0.588 177.045 176.300 0.261 0.000 1.138 36 R CA 0.659 56.865 56.100 0.177 0.000 0.936 36 R CB 0.127 30.509 30.300 0.135 0.000 0.839 36 R HN -0.294 8.085 8.270 0.182 0.000 0.429 37 F N -5.291 114.691 119.950 0.054 0.000 3.084 37 F HA -0.357 4.151 4.527 -0.032 0.000 0.286 37 F C -1.267 174.549 175.800 0.027 0.000 0.855 37 F CA 0.212 58.218 58.000 0.009 0.000 1.091 37 F CB -0.722 38.277 39.000 -0.002 0.000 1.177 37 F HN 0.125 8.547 8.300 0.204 0.000 0.542 38 A N -1.752 121.149 122.820 0.134 0.000 2.281 38 A HA 0.073 4.503 4.320 0.183 0.000 0.329 38 A C -1.370 176.279 177.584 0.108 0.000 1.122 38 A CA -1.116 51.003 52.037 0.138 0.000 0.850 38 A CB 1.353 20.423 19.000 0.117 0.000 1.207 38 A HN -0.504 7.676 8.150 0.102 0.031 0.495 39 Y N 1.205 121.502 120.300 -0.005 0.000 2.573 39 Y HA -0.151 4.364 4.550 -0.058 0.000 0.346 39 Y C -0.719 175.169 175.900 -0.020 0.000 1.198 39 Y CA -1.179 56.905 58.100 -0.027 0.000 1.627 39 Y CB -0.711 37.741 38.460 -0.013 0.000 1.457 39 Y HN 0.097 8.535 8.280 0.263 0.000 0.483 40 D N 6.839 127.152 120.400 -0.145 0.000 2.426 40 D HA -0.073 4.548 4.640 -0.032 0.000 0.261 40 D C -0.101 176.114 176.300 -0.142 0.000 1.245 40 D CA 1.456 55.391 54.000 -0.109 0.000 0.917 40 D CB 0.329 41.061 40.800 -0.114 0.000 1.123 40 D HN -0.345 7.905 8.370 -0.199 0.000 0.508 41 K N 3.461 123.836 120.400 -0.043 0.000 2.932 41 K HA 0.259 4.543 4.320 -0.060 0.000 0.194 41 K C -0.981 175.623 176.600 0.007 0.000 1.132 41 K CA -0.090 56.184 56.287 -0.022 0.000 1.071 41 K CB 0.526 33.051 32.500 0.043 0.000 0.727 41 K HN 0.240 8.488 8.250 -0.004 0.000 0.441 42 E N -0.251 119.951 120.200 0.003 0.000 2.290 42 E HA -0.020 4.340 4.350 0.017 0.000 0.195 42 E C -0.019 176.587 176.600 0.009 0.000 0.938 42 E CA 1.208 57.616 56.400 0.013 0.000 1.018 42 E CB 0.368 30.080 29.700 0.020 0.000 1.042 42 E HN 0.021 8.377 8.360 -0.008 0.000 0.483 43 K N -1.841 118.562 120.400 0.006 0.000 2.832 43 K HA 0.181 4.508 4.320 0.012 0.000 0.211 43 K C -0.745 175.855 176.600 -0.001 0.000 1.112 43 K CA 0.284 56.577 56.287 0.009 0.000 1.108 43 K CB 0.191 32.702 32.500 0.019 0.000 0.899 43 K HN -0.004 8.248 8.250 0.004 0.000 0.464 44 T N -1.685 112.859 114.554 -0.017 0.000 3.948 44 T HA 0.123 4.455 4.350 -0.029 0.000 0.303 44 T C -0.683 173.991 174.700 -0.043 0.000 0.942 44 T CA -0.639 61.437 62.100 -0.039 0.000 1.028 44 T CB -0.119 68.708 68.868 -0.070 0.000 1.154 44 T HN -0.525 7.629 8.240 -0.016 0.078 0.471 45 D N 2.300 122.689 120.400 -0.017 0.000 2.178 45 D HA -0.082 4.548 4.640 -0.018 0.000 0.201 45 D C -0.026 176.274 176.300 0.000 0.000 0.980 45 D CA 2.092 56.087 54.000 -0.008 0.000 0.842 45 D CB 0.337 41.141 40.800 0.006 0.000 0.948 45 D HN 0.343 8.709 8.370 -0.006 0.000 0.472 46 R N -3.104 117.403 120.500 0.012 0.000 2.888 46 R HA 0.132 4.500 4.340 0.047 0.000 0.264 46 R C -1.675 174.665 176.300 0.066 0.000 1.045 46 R CA -1.338 54.789 56.100 0.046 0.000 0.962 46 R CB 2.061 32.396 30.300 0.058 0.000 1.210 46 R HN -0.403 7.852 8.270 0.010 0.021 0.479 47 Y N 0.671 120.967 120.300 -0.005 0.000 2.650 47 Y HA -0.150 4.397 4.550 -0.005 0.000 0.331 47 Y C -0.635 175.265 175.900 0.000 0.000 1.165 47 Y CA 1.236 59.334 58.100 -0.005 0.000 1.473 47 Y CB 0.275 38.731 38.460 -0.008 0.000 1.224 47 Y HN 0.197 8.607 8.280 0.217 0.000 0.533 48 N N 5.867 124.676 118.700 0.181 0.000 2.314 48 N HA 0.123 4.968 4.740 0.175 0.000 0.304 48 N C -1.810 173.826 175.510 0.209 0.000 1.073 48 N CA -0.562 52.588 53.050 0.166 0.000 0.822 48 N CB 2.200 40.728 38.487 0.069 0.000 1.280 48 N HN 0.013 8.342 8.380 -0.085 0.000 0.489 49 E N 1.966 122.264 120.200 0.164 0.000 2.145 49 E HA 0.181 4.622 4.350 0.151 0.000 0.270 49 E C -1.042 175.601 176.600 0.071 0.000 0.906 49 E CA -0.500 55.970 56.400 0.117 0.000 0.761 49 E CB 0.794 30.531 29.700 0.060 0.000 1.116 49 E HN 0.184 8.622 8.360 0.131 0.000 0.408 50 R N 4.461 125.003 120.500 0.069 0.000 2.664 50 R HA 0.523 4.920 4.340 0.096 0.000 0.286 50 R C -1.929 174.401 176.300 0.050 0.000 0.967 50 R CA -2.261 53.901 56.100 0.104 0.000 0.933 50 R CB 0.795 31.213 30.300 0.197 0.000 1.146 50 R HN 0.299 8.608 8.270 0.064 0.000 0.468 51 P HA 0.034 4.384 4.420 -0.118 0.000 0.275 51 P C -1.911 175.443 177.300 0.090 0.000 1.266 51 P CA -0.481 62.587 63.100 -0.054 0.000 0.793 51 P CB 0.787 32.402 31.700 -0.142 0.000 1.074 52 W N -2.523 118.609 121.300 -0.281 0.000 3.164 52 W HA 0.149 4.820 4.660 0.017 0.000 0.325 52 W C -0.460 175.710 176.519 -0.581 0.000 1.228 52 W CA -1.631 55.563 57.345 -0.253 0.000 1.024 52 W CB 1.907 31.336 29.460 -0.052 0.000 1.534 52 W HN -0.024 8.137 8.180 -0.031 0.000 0.614 53 G N -2.089 106.677 108.800 -0.056 0.000 2.866 53 G HA2 0.565 4.412 3.960 -0.188 0.000 0.289 53 G HA3 0.565 4.616 3.960 0.026 -0.076 0.289 53 G C -1.945 172.886 174.900 -0.115 0.000 1.396 53 G CA -1.096 43.939 45.100 -0.109 0.000 0.848 53 G HN -0.062 8.301 8.290 0.121 0.000 0.515 54 G N -1.546 107.161 108.800 -0.154 0.000 2.470 54 G HA2 0.445 4.156 3.960 -0.414 0.000 0.320 54 G HA3 0.445 4.253 3.960 -0.252 0.000 0.320 54 G C -1.664 172.866 174.900 -0.617 0.000 1.245 54 G CA -0.928 43.958 45.100 -0.356 0.000 0.935 54 G HN -0.328 7.913 8.290 -0.081 0.000 0.476 55 G N 2.215 110.357 108.800 -1.096 0.000 2.371 55 G HA2 0.884 4.115 3.960 -1.213 0.000 0.326 55 G HA3 0.884 3.343 3.960 -2.680 -0.107 0.326 55 G C -1.811 172.005 174.900 -1.808 0.000 1.127 55 G CA -1.132 42.915 45.100 -1.755 0.000 0.885 55 G HN -0.309 7.374 8.290 -1.013 0.000 0.477 56 F N 1.112 120.617 119.950 -0.742 0.000 2.745 56 F HA 0.759 5.379 4.527 -0.189 -0.207 0.316 56 F C -1.118 174.704 175.800 0.037 0.000 1.155 56 F CA -1.280 56.584 58.000 -0.226 0.000 0.937 56 F CB 5.030 43.984 39.000 -0.076 0.000 1.361 56 F HN -0.143 7.746 8.300 -0.684 0.000 0.472 57 G N -3.586 105.320 108.800 0.178 0.000 2.356 57 G HA2 0.114 4.127 3.960 0.089 0.000 0.300 57 G HA3 0.114 4.283 3.960 0.349 0.000 0.300 57 G C -3.354 171.570 174.900 0.040 0.000 1.331 57 G CA 0.688 45.883 45.100 0.157 0.000 0.905 57 G HN -0.328 7.975 8.290 0.021 0.000 0.587 58 L N -3.323 117.934 121.223 0.058 0.000 2.397 58 L HA 0.695 5.080 4.340 0.077 0.000 0.251 58 L C -1.202 175.696 176.870 0.047 0.000 1.064 58 L CA -0.783 54.083 54.840 0.042 0.000 0.859 58 L CB 4.041 46.092 42.059 -0.014 0.000 1.468 58 L HN -0.336 7.940 8.230 0.077 0.000 0.411 59 S N -2.040 113.679 115.700 0.032 0.000 2.588 59 S HA 0.476 5.000 4.470 -0.075 -0.099 0.275 59 S C -1.626 172.884 174.600 -0.150 0.000 1.130 59 S CA -0.597 57.570 58.200 -0.056 0.000 0.855 59 S CB 2.603 65.814 63.200 0.017 0.000 1.116 59 S HN 0.298 8.642 8.310 0.057 0.000 0.472 60 R N -0.035 120.269 120.500 -0.327 0.000 2.799 60 R HA 0.369 4.532 4.340 -0.295 0.000 0.270 60 R C -2.139 173.852 176.300 -0.516 0.000 1.010 60 R CA -0.876 54.977 56.100 -0.411 0.000 0.916 60 R CB 4.978 34.976 30.300 -0.503 0.000 1.228 60 R HN -0.257 7.787 8.270 -0.377 0.000 0.469 61 W N -1.799 119.158 121.300 -0.572 0.000 2.844 61 W HA 0.832 5.376 4.660 -0.468 -0.165 0.340 61 W C -2.034 174.349 176.519 -0.227 0.000 1.093 61 W CA -1.844 55.230 57.345 -0.451 0.000 1.212 61 W CB 2.465 31.670 29.460 -0.424 0.000 1.422 61 W HN 0.177 7.686 8.180 -1.117 0.000 0.515 62 D N 1.440 121.855 120.400 0.024 0.000 2.350 62 D HA 0.206 4.736 4.640 -0.183 0.000 0.245 62 D C 0.837 177.183 176.300 0.075 0.000 1.036 62 D CA -1.973 52.005 54.000 -0.036 0.000 0.848 62 D CB 3.499 44.294 40.800 -0.009 0.000 1.307 62 D HN 0.177 8.561 8.370 0.174 0.091 0.469 63 E N 3.813 124.028 120.200 0.025 0.000 2.267 63 E HA -0.245 4.159 4.350 0.090 0.000 0.197 63 E C 0.040 176.676 176.600 0.059 0.000 0.998 63 E CA 2.136 58.567 56.400 0.051 0.000 0.830 63 E CB 0.316 30.021 29.700 0.009 0.000 0.751 63 E HN 0.279 8.613 8.360 -0.044 0.000 0.491 64 K N -2.288 118.144 120.400 0.053 0.000 2.708 64 K HA 0.003 4.355 4.320 0.054 0.000 0.219 64 K C -0.612 176.051 176.600 0.104 0.000 1.068 64 K CA -0.770 55.553 56.287 0.059 0.000 1.212 64 K CB -0.776 31.740 32.500 0.027 0.000 0.978 64 K HN -0.437 7.783 8.250 0.036 0.051 0.475 65 G N 0.364 109.251 108.800 0.145 0.000 2.338 65 G HA2 -0.424 3.673 3.960 0.229 0.000 0.296 65 G HA3 -0.424 3.661 3.960 0.209 0.000 0.296 65 G C -1.060 173.993 174.900 0.256 0.000 1.040 65 G CA 0.813 46.039 45.100 0.210 0.000 1.004 65 G HN -0.253 8.010 8.290 0.134 0.108 0.509 66 N N -1.719 117.137 118.700 0.260 0.000 2.319 66 N HA 0.308 5.251 4.740 0.337 0.000 0.305 66 N C -2.160 173.595 175.510 0.408 0.000 1.103 66 N CA -1.107 52.124 53.050 0.300 0.000 0.815 66 N CB 3.284 41.887 38.487 0.194 0.000 1.288 66 N HN -0.764 7.751 8.380 0.224 0.000 0.493 67 W N 4.832 126.253 121.300 0.201 0.000 2.453 67 W HA 0.332 5.253 4.660 0.191 -0.147 0.310 67 W C -1.345 175.255 176.519 0.134 0.000 1.000 67 W CA -1.631 55.814 57.345 0.167 0.000 1.367 67 W CB 1.967 31.495 29.460 0.114 0.000 1.269 67 W HN 0.059 8.543 8.180 0.506 0.000 0.418 68 H N 8.280 127.243 119.070 -0.178 0.000 2.886 68 H HA 0.039 4.501 4.556 -0.157 0.000 0.329 68 H C 0.183 175.386 175.328 -0.208 0.000 1.044 68 H CA 2.095 58.016 56.048 -0.213 0.000 1.456 68 H CB 1.137 30.727 29.762 -0.287 0.000 1.464 68 H HN 0.224 8.367 8.280 -0.071 0.094 0.573 69 G N 3.648 112.284 108.800 -0.274 0.000 2.605 69 G HA2 0.454 4.311 3.960 -0.172 0.000 0.304 69 G HA3 0.454 4.453 3.960 -0.318 -0.230 0.304 69 G C -2.945 171.661 174.900 -0.489 0.000 1.333 69 G CA -0.351 44.563 45.100 -0.310 0.000 0.973 69 G HN 0.020 8.017 8.290 -0.489 0.000 0.507 70 L N 4.814 125.809 121.223 -0.381 0.000 2.362 70 L HA 0.750 5.198 4.340 -0.286 -0.279 0.275 70 L C -1.138 175.621 176.870 -0.185 0.000 0.998 70 L CA -1.634 53.049 54.840 -0.261 0.000 0.820 70 L CB 3.183 45.219 42.059 -0.038 0.000 1.270 70 L HN -0.296 7.788 8.230 -0.243 0.000 0.415 71 Y N 1.946 122.314 120.300 0.113 0.000 2.487 71 Y HA 0.166 4.835 4.550 0.199 0.000 0.337 71 Y C -1.096 174.905 175.900 0.169 0.000 1.076 71 Y CA -2.130 56.065 58.100 0.158 0.000 1.115 71 Y CB 3.360 41.895 38.460 0.125 0.000 1.235 71 Y HN -0.264 7.965 8.280 -0.053 0.019 0.468 72 A N 1.196 124.256 122.820 0.401 0.000 2.550 72 A HA 0.894 5.603 4.320 0.237 -0.247 0.282 72 A C -2.253 175.483 177.584 0.254 0.000 1.071 72 A CA -0.263 51.933 52.037 0.265 0.000 0.838 72 A CB 2.197 21.301 19.000 0.174 0.000 1.361 72 A HN 0.775 9.238 8.150 0.521 0.000 0.408 73 M N 0.168 119.894 119.600 0.210 0.000 2.924 73 M HA 0.431 4.995 4.480 0.141 0.000 0.271 73 M C -2.582 173.799 176.300 0.135 0.000 1.280 73 M CA -0.629 54.747 55.300 0.126 0.000 0.813 73 M CB 4.228 36.847 32.600 0.031 0.000 1.658 73 M HN -0.173 8.243 8.290 0.210 0.000 0.467 74 A N -2.876 120.009 122.820 0.108 0.000 2.488 74 A HA 0.638 5.326 4.320 0.172 -0.265 0.295 74 A C -2.890 174.795 177.584 0.168 0.000 1.045 74 A CA -0.525 51.596 52.037 0.141 0.000 0.703 74 A CB 3.125 22.182 19.000 0.096 0.000 1.271 74 A HN 0.046 8.229 8.150 0.055 0.000 0.400 75 F N 2.805 122.786 119.950 0.052 0.000 2.480 75 F HA 0.467 5.004 4.527 0.016 0.000 0.329 75 F C -2.174 173.670 175.800 0.074 0.000 1.091 75 F CA -2.034 55.987 58.000 0.035 0.000 0.972 75 F CB 4.453 43.455 39.000 0.002 0.000 1.150 75 F HN -0.218 8.266 8.300 0.308 0.000 0.467 76 K N 3.630 123.721 120.400 -0.516 0.000 2.206 76 K HA 0.601 5.107 4.320 -0.090 -0.240 0.264 76 K C -1.248 175.131 176.600 -0.369 0.000 0.967 76 K CA -1.946 54.167 56.287 -0.290 0.000 0.844 76 K CB 1.810 34.200 32.500 -0.184 0.000 1.099 76 K HN -0.151 7.415 8.250 -1.140 0.000 0.441 77 D N 4.060 124.277 120.400 -0.306 0.000 2.432 77 D HA 0.239 4.861 4.640 -0.031 0.000 0.258 77 D C 1.216 177.355 176.300 -0.269 0.000 1.146 77 D CA -1.108 52.720 54.000 -0.286 0.000 1.015 77 D CB 2.413 42.818 40.800 -0.658 0.000 1.107 77 D HN -0.316 7.890 8.370 -0.399 -0.075 0.529 78 S N 0.293 115.939 115.700 -0.090 0.000 2.402 78 S HA -0.120 4.341 4.470 -0.016 0.000 0.229 78 S C 0.053 174.679 174.600 0.044 0.000 1.021 78 S CA 2.189 60.400 58.200 0.018 0.000 0.974 78 S CB -0.018 63.261 63.200 0.132 0.000 0.800 78 S HN 0.246 8.563 8.310 0.011 0.000 0.484 79 W N -1.846 119.437 121.300 -0.028 0.000 3.086 79 W HA 0.284 4.920 4.660 -0.041 0.000 0.436 79 W C -1.545 174.919 176.519 -0.091 0.000 0.939 79 W CA -2.220 55.095 57.345 -0.049 0.000 2.108 79 W CB -1.285 28.149 29.460 -0.044 0.000 1.093 79 W HN -0.177 7.848 8.180 -0.221 0.023 0.783 80 N N 2.042 120.512 118.700 -0.384 0.000 2.568 80 N HA -0.504 3.982 4.740 -0.423 0.000 0.285 80 N C -1.830 173.129 175.510 -0.919 0.000 1.602 80 N CA 1.733 54.486 53.050 -0.496 0.000 1.043 80 N CB -0.426 37.890 38.487 -0.285 0.000 0.920 80 N HN -0.496 7.606 8.380 -0.304 0.096 0.467 81 K N 3.548 123.378 120.400 -0.949 0.000 2.560 81 K HA 0.090 3.820 4.320 -0.984 0.000 0.276 81 K C -2.071 174.220 176.600 -0.514 0.000 1.025 81 K CA -0.243 55.473 56.287 -0.952 0.000 0.974 81 K CB 1.755 33.471 32.500 -1.306 0.000 1.347 81 K HN 0.099 7.919 8.250 -0.716 0.000 0.447 82 W N 4.128 125.330 121.300 -0.163 0.000 2.331 82 W HA 0.499 5.344 4.660 -0.078 -0.232 0.306 82 W C -0.137 176.373 176.519 -0.014 0.000 1.162 82 W CA -2.765 54.536 57.345 -0.072 0.000 1.232 82 W CB 0.279 29.715 29.460 -0.040 0.000 1.235 82 W HN 0.214 8.010 8.180 -0.639 0.000 0.479 83 E N 3.063 123.405 120.200 0.238 0.000 2.070 83 E HA 0.563 5.006 4.350 0.156 0.000 0.261 83 E C -1.746 174.965 176.600 0.186 0.000 0.926 83 E CA -2.962 53.548 56.400 0.184 0.000 0.760 83 E CB 1.570 31.369 29.700 0.165 0.000 1.133 83 E HN 0.037 8.622 8.360 0.266 -0.066 0.420 84 P HA 0.573 5.307 4.420 0.152 -0.224 0.281 84 P C -1.606 175.780 177.300 0.142 0.000 1.252 84 P CA -0.679 62.512 63.100 0.152 0.000 0.778 84 P CB 0.989 32.772 31.700 0.140 0.000 0.895 85 I N 2.881 123.543 120.570 0.152 0.000 2.509 85 I HA 0.666 5.144 4.170 0.141 -0.224 0.293 85 I C -1.563 174.667 176.117 0.189 0.000 1.020 85 I CA -2.695 58.700 61.300 0.159 0.000 1.088 85 I CB 2.963 41.057 38.000 0.157 0.000 1.267 85 I HN 0.163 8.468 8.210 0.159 0.000 0.430 86 A N 4.981 127.910 122.820 0.182 0.000 2.375 86 A HA 0.791 5.436 4.320 0.225 -0.190 0.295 86 A C -0.929 176.777 177.584 0.204 0.000 1.066 86 A CA -1.543 50.608 52.037 0.190 0.000 0.722 86 A CB 3.191 22.270 19.000 0.132 0.000 1.206 86 A HN 0.001 8.247 8.150 0.160 0.000 0.435 87 G N 2.196 111.135 108.800 0.232 0.000 2.410 87 G HA2 0.590 4.810 3.960 0.191 0.000 0.330 87 G HA3 0.590 4.624 3.960 0.123 0.000 0.330 87 G C -2.708 172.202 174.900 0.016 0.000 1.142 87 G CA -1.591 43.589 45.100 0.133 0.000 0.902 87 G HN -0.225 8.193 8.290 0.267 0.032 0.491 88 Y N 3.242 123.464 120.300 -0.131 0.000 2.287 88 Y HA 0.607 5.227 4.550 -0.202 -0.191 0.321 88 Y C -1.514 174.317 175.900 -0.115 0.000 1.173 88 Y CA -0.447 57.569 58.100 -0.139 0.000 1.124 88 Y CB 2.867 41.288 38.460 -0.066 0.000 1.201 88 Y HN -0.319 8.084 8.280 0.080 -0.075 0.421 89 G N 5.995 114.499 108.800 -0.493 0.000 2.494 89 G HA2 0.553 4.451 3.960 -0.104 0.000 0.308 89 G HA3 0.553 4.621 3.960 -0.174 -0.213 0.308 89 G C -2.823 171.918 174.900 -0.264 0.000 1.263 89 G CA 0.655 45.595 45.100 -0.267 0.000 0.840 89 G HN -0.165 7.698 8.290 -0.711 0.000 0.479 90 W N -2.865 118.333 121.300 -0.169 0.000 2.819 90 W HA 0.802 5.501 4.660 -0.160 -0.135 0.337 90 W C -2.699 173.854 176.519 0.058 0.000 1.077 90 W CA -3.112 54.181 57.345 -0.086 0.000 1.226 90 W CB 2.352 31.786 29.460 -0.043 0.000 1.419 90 W HN -0.301 7.673 8.180 -0.343 0.000 0.502 91 E N 0.455 120.809 120.200 0.257 0.000 2.340 91 E HA 0.321 4.620 4.350 -0.086 0.000 0.273 91 E C -1.836 174.944 176.600 0.299 0.000 0.891 91 E CA -0.787 55.693 56.400 0.134 0.000 0.757 91 E CB 4.853 34.602 29.700 0.083 0.000 1.231 91 E HN 0.106 8.701 8.360 0.392 0.000 0.439 92 S N 2.488 118.302 115.700 0.191 0.000 2.520 92 S HA 0.317 4.967 4.470 0.300 0.000 0.324 92 S C -1.365 173.283 174.600 0.081 0.000 1.069 92 S CA -0.596 57.735 58.200 0.219 0.000 1.121 92 S CB 1.041 64.392 63.200 0.252 0.000 0.971 92 S HN 0.549 8.906 8.310 0.078 0.000 0.463 93 T N 7.324 121.880 114.554 0.005 0.000 2.767 93 T HA 0.168 4.456 4.350 -0.105 0.000 0.284 93 T C -1.691 173.061 174.700 0.087 0.000 0.973 93 T CA -0.689 61.322 62.100 -0.147 0.000 0.996 93 T CB 1.105 69.552 68.868 -0.701 0.000 0.927 93 T HN 0.212 8.495 8.240 0.073 0.000 0.456 94 W N 7.462 128.668 121.300 -0.157 0.000 2.376 94 W HA 0.226 4.849 4.660 -0.062 0.000 0.322 94 W C -1.625 174.820 176.519 -0.122 0.000 1.160 94 W CA -1.114 56.169 57.345 -0.102 0.000 1.218 94 W CB 2.167 31.580 29.460 -0.078 0.000 1.205 94 W HN 0.607 8.782 8.180 0.169 0.106 0.559 95 R N 6.003 126.203 120.500 -0.500 0.000 2.604 95 R HA 0.494 4.708 4.340 -0.209 0.000 0.287 95 R C -1.694 174.409 176.300 -0.328 0.000 0.970 95 R CA -2.415 53.478 56.100 -0.345 0.000 0.946 95 R CB 0.583 30.702 30.300 -0.301 0.000 1.127 95 R HN 0.147 7.808 8.270 -1.015 0.000 0.473 96 P HA 0.054 4.480 4.420 0.009 0.000 0.302 96 P C -0.904 176.363 177.300 -0.055 0.000 1.301 96 P CA -0.417 62.671 63.100 -0.020 0.000 0.745 96 P CB 0.498 32.259 31.700 0.102 0.000 1.331 97 L N -1.256 119.963 121.223 -0.006 0.000 2.208 97 L HA -0.026 4.290 4.340 -0.039 0.000 0.196 97 L C 1.740 178.608 176.870 -0.003 0.000 1.130 97 L CA 1.899 56.731 54.840 -0.013 0.000 0.791 97 L CB -0.847 41.216 42.059 0.007 0.000 0.969 97 L HN -0.136 8.110 8.230 0.026 0.000 0.468 98 A N -1.575 121.251 122.820 0.010 0.000 1.854 98 A HA -0.141 4.185 4.320 0.009 0.000 0.214 98 A C 0.553 178.150 177.584 0.022 0.000 1.192 98 A CA 1.821 53.866 52.037 0.012 0.000 0.611 98 A CB -0.548 18.457 19.000 0.009 0.000 0.832 98 A HN -0.024 8.134 8.150 0.014 0.000 0.442 99 D N -3.354 117.066 120.400 0.034 0.000 2.346 99 D HA 0.018 4.689 4.640 0.051 0.000 0.249 99 D C 0.023 176.360 176.300 0.061 0.000 1.308 99 D CA 0.517 54.551 54.000 0.058 0.000 0.987 99 D CB 1.203 42.055 40.800 0.087 0.000 1.114 99 D HN -0.153 8.237 8.370 0.033 0.000 0.529 100 E N -3.349 116.904 120.200 0.089 0.000 2.714 100 E HA -0.048 4.323 4.350 0.035 0.000 0.240 100 E C -0.265 176.402 176.600 0.113 0.000 1.102 100 E CA 1.460 57.903 56.400 0.071 0.000 1.758 100 E CB 0.986 30.722 29.700 0.060 0.000 2.849 100 E HN 0.097 8.526 8.360 0.115 0.000 1.071 101 N N 0.042 118.836 118.700 0.158 0.000 2.104 101 N HA -0.187 4.671 4.740 0.197 0.000 0.190 101 N C 0.973 176.650 175.510 0.277 0.000 1.024 101 N CA 1.440 54.619 53.050 0.214 0.000 0.853 101 N CB 0.128 38.749 38.487 0.223 0.000 1.008 101 N HN -0.031 8.435 8.380 0.144 0.000 0.424 102 F N 3.659 123.666 119.950 0.095 0.000 2.557 102 F HA -0.012 4.791 4.527 0.060 -0.240 0.384 102 F C -1.472 174.340 175.800 0.020 0.000 1.057 102 F CA 0.058 58.081 58.000 0.038 0.000 1.169 102 F CB -0.194 38.787 39.000 -0.032 0.000 1.070 102 F HN -0.866 7.843 8.300 0.342 -0.204 0.554 103 H N 6.158 124.947 119.070 -0.468 0.000 2.637 103 H HA 0.654 5.045 4.556 -0.486 -0.127 0.363 103 H C -2.090 172.856 175.328 -0.637 0.000 1.131 103 H CA -2.853 52.886 56.048 -0.516 0.000 1.183 103 H CB 2.895 32.438 29.762 -0.364 0.000 1.637 103 H HN 0.138 7.945 8.280 -0.788 0.000 0.531 104 L N 2.601 123.607 121.223 -0.361 0.000 2.470 104 L HA 0.620 4.973 4.340 -0.230 -0.151 0.268 104 L C -1.849 174.964 176.870 -0.095 0.000 0.964 104 L CA -0.630 54.052 54.840 -0.263 0.000 0.839 104 L CB 3.532 45.393 42.059 -0.330 0.000 1.276 104 L HN -0.179 7.903 8.230 -0.248 0.000 0.403 105 G N 3.033 111.784 108.800 -0.081 0.000 2.428 105 G HA2 0.626 4.555 3.960 -0.051 0.000 0.304 105 G HA3 0.626 4.729 3.960 -0.065 -0.181 0.304 105 G C -2.997 171.856 174.900 -0.078 0.000 1.303 105 G CA 0.751 45.812 45.100 -0.066 0.000 0.825 105 G HN -0.270 7.972 8.290 -0.079 0.000 0.484 106 L N -2.894 118.280 121.223 -0.082 0.000 2.397 106 L HA 0.425 4.698 4.340 -0.111 0.000 0.251 106 L C -1.651 175.105 176.870 -0.190 0.000 1.064 106 L CA -0.375 54.393 54.840 -0.121 0.000 0.859 106 L CB 4.781 46.778 42.059 -0.103 0.000 1.468 106 L HN -0.387 7.807 8.230 -0.060 0.000 0.411 107 G N -2.665 105.913 108.800 -0.371 0.000 2.490 107 G HA2 0.632 4.284 3.960 -0.513 0.000 0.308 107 G HA3 0.632 4.457 3.960 -0.368 -0.086 0.308 107 G C -2.626 171.754 174.900 -0.866 0.000 1.286 107 G CA 0.755 45.541 45.100 -0.523 0.000 0.825 107 G HN 0.229 8.279 8.290 -0.400 0.000 0.479 108 F N -1.572 118.012 119.950 -0.611 0.000 2.539 108 F HA 0.305 4.632 4.527 -0.335 0.000 0.318 108 F C -1.456 174.130 175.800 -0.357 0.000 1.135 108 F CA -0.778 56.949 58.000 -0.455 0.000 0.915 108 F CB 3.790 42.509 39.000 -0.469 0.000 1.176 108 F HN 0.055 7.973 8.300 -0.635 0.000 0.440 109 T N 4.540 119.059 114.554 -0.058 0.000 2.876 109 T HA 0.276 4.583 4.350 -0.073 0.000 0.289 109 T C -2.306 172.428 174.700 0.056 0.000 1.014 109 T CA -0.926 61.159 62.100 -0.025 0.000 0.986 109 T CB 2.995 71.860 68.868 -0.004 0.000 1.021 109 T HN 0.087 8.284 8.240 -0.071 0.000 0.458 110 A N 4.798 127.664 122.820 0.076 0.000 2.253 110 A HA 0.789 5.316 4.320 0.079 -0.160 0.316 110 A C -0.628 177.030 177.584 0.124 0.000 1.327 110 A CA -1.611 50.484 52.037 0.096 0.000 0.917 110 A CB 1.453 20.513 19.000 0.099 0.000 1.162 110 A HN 0.032 8.114 8.150 0.064 0.107 0.535 111 G N 2.762 111.636 108.800 0.124 0.000 2.377 111 G HA2 0.574 4.774 3.960 0.188 0.000 0.299 111 G HA3 0.574 4.619 3.960 0.142 0.000 0.299 111 G C -2.034 172.929 174.900 0.105 0.000 1.150 111 G CA -1.247 43.940 45.100 0.145 0.000 0.847 111 G HN 0.170 8.517 8.290 0.095 0.000 0.501 112 V N -0.510 119.470 119.914 0.111 0.000 2.378 112 V HA 0.565 4.873 4.120 0.078 -0.141 0.288 112 V C -0.928 175.226 176.094 0.100 0.000 1.016 112 V CA -2.637 59.718 62.300 0.090 0.000 0.840 112 V CB 0.773 32.642 31.823 0.076 0.000 0.994 112 V HN 0.286 8.446 8.190 0.134 0.111 0.431 113 T N 9.448 124.061 114.554 0.099 0.000 2.738 113 T HA 0.464 5.086 4.350 0.116 -0.202 0.298 113 T C -0.282 174.494 174.700 0.126 0.000 0.962 113 T CA 0.113 62.281 62.100 0.115 0.000 0.972 113 T CB 0.394 69.334 68.868 0.119 0.000 0.928 113 T HN -0.209 8.084 8.240 0.090 0.000 0.474 114 A N 7.317 130.211 122.820 0.124 0.000 2.322 114 A HA 0.180 4.571 4.320 0.118 0.000 0.269 114 A C -2.086 175.582 177.584 0.139 0.000 1.094 114 A CA -0.567 51.545 52.037 0.124 0.000 0.807 114 A CB 1.328 20.397 19.000 0.115 0.000 1.047 114 A HN -0.093 8.131 8.150 0.123 0.000 0.487 115 R N -0.865 119.721 120.500 0.144 0.000 2.522 115 R HA 0.130 4.542 4.340 0.120 0.000 0.273 115 R C -2.219 174.162 176.300 0.134 0.000 1.133 115 R CA -0.456 55.729 56.100 0.143 0.000 0.969 115 R CB 3.457 33.871 30.300 0.191 0.000 1.235 115 R HN -0.045 8.306 8.270 0.135 0.000 0.433 116 D N 4.340 124.810 120.400 0.117 0.000 2.352 116 D HA 0.079 4.791 4.640 0.120 0.000 0.245 116 D C -0.732 175.642 176.300 0.124 0.000 1.224 116 D CA 0.659 54.730 54.000 0.118 0.000 0.879 116 D CB -0.339 40.525 40.800 0.108 0.000 1.057 116 D HN 0.318 8.752 8.370 0.107 0.000 0.491 117 N N 4.636 123.417 118.700 0.134 0.000 3.533 117 N HA 0.021 4.875 4.740 0.189 0.000 0.229 117 N C -1.739 173.868 175.510 0.161 0.000 1.418 117 N CA 0.264 53.390 53.050 0.128 0.000 0.880 117 N CB 2.027 40.533 38.487 0.033 0.000 1.415 117 N HN -0.268 8.193 8.380 0.135 0.000 0.491 118 W N -0.408 120.937 121.300 0.075 0.000 3.213 118 W HA 0.278 4.970 4.660 0.053 0.000 0.430 118 W C -1.334 175.219 176.519 0.057 0.000 0.975 118 W CA -0.174 57.205 57.345 0.057 0.000 2.015 118 W CB -1.310 28.175 29.460 0.042 0.000 1.047 118 W HN 0.335 8.519 8.180 0.006 0.000 0.797 119 N N -1.238 117.333 118.700 -0.215 0.000 2.323 119 N HA -0.151 4.498 4.740 -0.152 0.000 0.318 119 N C -1.216 174.206 175.510 -0.147 0.000 0.772 119 N CA 0.197 53.086 53.050 -0.268 0.000 0.619 119 N CB 0.017 38.144 38.487 -0.601 0.000 2.293 119 N HN -0.554 7.657 8.380 -0.117 0.100 1.086 120 Y N 2.897 123.094 120.300 -0.171 0.000 2.955 120 Y HA 0.019 4.526 4.550 -0.072 0.000 0.386 120 Y C -1.275 174.610 175.900 -0.024 0.000 1.069 120 Y CA -1.082 56.969 58.100 -0.082 0.000 1.764 120 Y CB -1.690 36.728 38.460 -0.070 0.000 1.646 120 Y HN -0.207 8.062 8.280 -0.018 0.000 0.486 121 I N -4.347 116.260 120.570 0.062 0.000 2.938 121 I HA 0.187 4.594 4.170 0.109 -0.172 0.285 121 I C -0.765 175.399 176.117 0.078 0.000 1.182 121 I CA -3.424 57.923 61.300 0.078 0.000 1.388 121 I CB -0.358 37.672 38.000 0.050 0.000 1.390 121 I HN -0.784 7.330 8.210 -0.007 0.092 0.600 122 P HA -0.016 4.731 4.420 0.110 -0.261 0.258 122 P C -1.353 175.977 177.300 0.050 0.000 1.172 122 P CA 0.548 63.698 63.100 0.084 0.000 0.762 122 P CB 0.107 31.852 31.700 0.076 0.000 0.764 123 L N 5.079 126.331 121.223 0.048 0.000 2.381 123 L HA 0.559 4.907 4.340 0.012 0.000 0.268 123 L C -2.088 174.803 176.870 0.034 0.000 0.997 123 L CA -3.255 51.596 54.840 0.019 0.000 0.818 123 L CB 3.203 45.248 42.059 -0.023 0.000 1.310 123 L HN -0.202 8.072 8.230 0.075 0.000 0.416 124 P HA 0.345 4.918 4.420 0.050 -0.123 0.276 124 P C -1.702 175.618 177.300 0.033 0.000 1.252 124 P CA -0.844 62.279 63.100 0.037 0.000 0.802 124 P CB 0.801 32.519 31.700 0.031 0.000 1.035 125 V N -4.051 115.888 119.914 0.041 0.000 2.969 125 V HA 0.329 4.463 4.120 0.024 0.000 0.304 125 V C -2.073 174.043 176.094 0.036 0.000 1.192 125 V CA -1.545 60.774 62.300 0.032 0.000 0.962 125 V CB 3.120 34.960 31.823 0.028 0.000 1.045 125 V HN 0.273 8.495 8.190 0.054 0.000 0.428 126 L N 2.897 124.137 121.223 0.028 0.000 2.276 126 L HA 0.089 4.457 4.340 0.046 0.000 0.286 126 L C -1.024 175.854 176.870 0.014 0.000 1.061 126 L CA -0.523 54.337 54.840 0.034 0.000 0.807 126 L CB 0.289 42.369 42.059 0.035 0.000 1.177 126 L HN -0.032 8.210 8.230 0.022 0.000 0.429 127 L N 4.880 126.103 121.223 -0.001 0.000 2.528 127 L HA 0.519 4.803 4.340 -0.093 0.000 0.267 127 L C -2.967 173.798 176.870 -0.175 0.000 0.961 127 L CA -2.702 52.087 54.840 -0.085 0.000 0.866 127 L CB 4.711 46.712 42.059 -0.097 0.000 1.248 127 L HN 0.163 8.408 8.230 0.024 0.000 0.404 128 P HA 0.216 4.341 4.420 -0.646 -0.093 0.280 128 P C -1.865 174.933 177.300 -0.836 0.000 1.244 128 P CA -0.514 62.135 63.100 -0.751 0.000 0.784 128 P CB 0.563 31.596 31.700 -1.112 0.000 0.913 129 L N 2.116 122.993 121.223 -0.576 0.000 2.250 129 L HA 0.647 4.859 4.340 -0.371 -0.094 0.252 129 L C -1.630 175.116 176.870 -0.207 0.000 1.054 129 L CA -1.253 53.387 54.840 -0.334 0.000 0.856 129 L CB 4.605 46.573 42.059 -0.150 0.000 1.443 129 L HN -0.299 7.596 8.230 -0.558 0.000 0.427 130 A N -3.755 119.020 122.820 -0.076 0.000 2.587 130 A HA 0.372 4.649 4.320 -0.072 0.000 0.293 130 A C -2.535 175.056 177.584 0.012 0.000 1.087 130 A CA -0.332 51.685 52.037 -0.033 0.000 0.692 130 A CB 2.861 21.866 19.000 0.008 0.000 1.291 130 A HN 0.737 8.848 8.150 -0.064 0.000 0.407 131 S N 0.192 115.899 115.700 0.012 0.000 2.659 131 S HA 0.584 5.141 4.470 0.145 0.000 0.312 131 S C -1.478 173.211 174.600 0.149 0.000 1.114 131 S CA -0.302 57.961 58.200 0.106 0.000 1.063 131 S CB 2.253 65.463 63.200 0.017 0.000 0.996 131 S HN -0.032 8.259 8.310 -0.032 0.000 0.478 132 V N 6.850 126.830 119.914 0.111 0.000 2.610 132 V HA 0.736 4.941 4.120 -0.295 -0.262 0.298 132 V C -2.272 173.774 176.094 -0.080 0.000 1.067 132 V CA -2.014 60.229 62.300 -0.095 0.000 0.894 132 V CB 3.278 35.069 31.823 -0.052 0.000 1.015 132 V HN 0.071 8.363 8.190 0.169 0.000 0.432 133 G N 7.706 116.277 108.800 -0.382 0.000 2.427 133 G HA2 0.627 4.667 3.960 0.133 0.000 0.306 133 G HA3 0.627 4.599 3.960 -0.130 -0.089 0.306 133 G C -3.443 171.525 174.900 0.113 0.000 1.280 133 G CA 0.882 45.932 45.100 -0.085 0.000 0.837 133 G HN -0.206 7.531 8.290 -0.921 0.000 0.482 134 Y N -5.276 115.068 120.300 0.073 0.000 2.314 134 Y HA 0.297 4.935 4.550 0.146 0.000 0.317 134 Y C -0.516 175.459 175.900 0.125 0.000 1.234 134 Y CA -1.335 56.851 58.100 0.144 0.000 1.111 134 Y CB 1.046 39.627 38.460 0.203 0.000 1.283 134 Y HN 0.565 8.491 8.280 -0.416 0.104 0.418 135 G N 5.938 114.859 108.800 0.202 0.000 2.556 135 G HA2 -0.385 3.678 3.960 0.172 0.000 0.283 135 G HA3 -0.385 3.673 3.960 0.164 0.000 0.283 135 G C -1.613 173.347 174.900 0.099 0.000 1.177 135 G CA 0.404 45.596 45.100 0.154 0.000 0.978 135 G HN 0.278 8.718 8.290 0.251 0.000 0.554 136 P HA 0.038 4.605 4.420 0.245 0.000 0.245 136 P C -1.384 175.888 177.300 -0.047 0.000 1.212 136 P CA 0.389 63.594 63.100 0.175 0.000 0.774 136 P CB 0.170 32.041 31.700 0.285 0.000 0.999 137 V N 2.218 121.995 119.914 -0.227 0.000 2.275 137 V HA 0.153 3.968 4.120 -0.508 0.000 0.272 137 V C -1.598 174.278 176.094 -0.364 0.000 1.028 137 V CA -0.484 61.562 62.300 -0.424 0.000 0.810 137 V CB -0.501 30.982 31.823 -0.568 0.000 1.043 137 V HN -0.646 7.335 8.190 -0.205 0.086 0.453 138 T N 10.135 124.501 114.554 -0.313 0.000 2.779 138 T HA 0.278 4.603 4.350 -0.042 0.000 0.280 138 T C -2.249 172.382 174.700 -0.114 0.000 0.987 138 T CA 0.024 62.057 62.100 -0.113 0.000 0.966 138 T CB 1.723 70.588 68.868 -0.005 0.000 0.933 138 T HN -0.171 7.774 8.240 -0.491 0.000 0.442 139 F N 6.955 126.865 119.950 -0.068 0.000 2.411 139 F HA 0.227 4.729 4.527 -0.042 0.000 0.352 139 F C -1.912 173.885 175.800 -0.004 0.000 1.123 139 F CA -0.634 57.343 58.000 -0.038 0.000 1.044 139 F CB 2.860 41.839 39.000 -0.035 0.000 1.135 139 F HN 0.504 8.805 8.300 0.172 0.102 0.461 140 Q N 7.598 127.500 119.800 0.171 0.000 2.340 140 Q HA 0.425 4.827 4.340 0.105 0.000 0.259 140 Q C -1.660 174.399 176.000 0.097 0.000 0.964 140 Q CA -1.307 54.558 55.803 0.104 0.000 0.900 140 Q CB 2.381 31.128 28.738 0.015 0.000 1.228 140 Q HN 0.148 8.428 8.270 0.017 0.000 0.449 141 M N 7.282 126.918 119.600 0.060 0.000 2.508 141 M HA 0.832 5.577 4.480 0.030 -0.248 0.327 141 M C -0.809 175.469 176.300 -0.037 0.000 1.160 141 M CA -0.809 54.510 55.300 0.031 0.000 0.980 141 M CB 4.470 37.097 32.600 0.046 0.000 1.693 141 M HN -0.129 8.195 8.290 0.058 0.000 0.452 142 T N 3.256 117.802 114.554 -0.013 0.000 3.395 142 T HA 0.485 4.822 4.350 -0.254 -0.139 0.330 142 T C -1.353 173.362 174.700 0.025 0.000 1.076 142 T CA -0.143 61.891 62.100 -0.110 0.000 1.070 142 T CB 2.297 71.027 68.868 -0.230 0.000 1.119 142 T HN 0.002 8.269 8.240 0.046 0.000 0.462 143 Y N 3.355 123.594 120.300 -0.102 0.000 2.528 143 Y HA 0.854 5.384 4.550 -0.337 -0.183 0.335 143 Y C -2.006 173.796 175.900 -0.165 0.000 1.093 143 Y CA -3.519 54.431 58.100 -0.251 0.000 1.134 143 Y CB 2.968 41.181 38.460 -0.411 0.000 1.253 143 Y HN -0.238 7.523 8.280 -0.866 0.000 0.478 144 I N -4.608 115.923 120.570 -0.066 0.000 2.537 144 I HA 0.569 4.705 4.170 -0.056 0.000 0.276 144 I C -2.133 173.965 176.117 -0.032 0.000 1.063 144 I CA -3.559 57.719 61.300 -0.036 0.000 1.144 144 I CB 1.096 39.109 38.000 0.022 0.000 1.252 144 I HN -0.299 7.816 8.210 -0.158 0.000 0.480 145 P HA 0.112 4.599 4.420 -0.062 -0.104 0.272 145 P C -0.992 176.298 177.300 -0.017 0.000 1.230 145 P CA -0.307 62.786 63.100 -0.012 0.000 0.788 145 P CB 0.821 32.544 31.700 0.039 0.000 0.949 146 G N 1.885 110.663 108.800 -0.037 0.000 3.121 146 G HA2 0.016 3.973 3.960 -0.005 0.000 0.133 146 G HA3 0.016 3.973 3.960 -0.005 0.000 0.133 146 G C -0.828 174.058 174.900 -0.022 0.000 1.398 146 G CA 1.252 46.342 45.100 -0.016 0.000 1.037 146 G HN 0.132 8.380 8.290 -0.069 0.000 0.644 147 T N -3.795 110.752 114.554 -0.012 0.000 3.321 147 T HA 0.175 4.528 4.350 0.006 0.000 0.251 147 T C -0.225 174.478 174.700 0.004 0.000 0.999 147 T CA 0.215 62.331 62.100 0.027 0.000 1.186 147 T CB 1.325 70.248 68.868 0.093 0.000 1.163 147 T HN -0.382 7.856 8.240 -0.003 0.000 0.399 148 Y N -2.553 117.746 120.300 -0.001 0.000 3.222 148 Y HA -0.067 4.478 4.550 -0.007 0.000 0.175 148 Y C -0.157 175.742 175.900 -0.003 0.000 1.017 148 Y CA 1.135 59.233 58.100 -0.004 0.000 1.751 148 Y CB 0.975 39.433 38.460 -0.003 0.000 1.390 148 Y HN -0.525 7.823 8.280 0.115 0.000 0.326 149 N N -0.998 117.815 118.700 0.188 0.000 2.305 149 N HA -0.105 4.698 4.740 0.104 0.000 0.179 149 N C 0.192 175.748 175.510 0.075 0.000 1.019 149 N CA 2.142 55.256 53.050 0.107 0.000 0.869 149 N CB 0.604 39.136 38.487 0.076 0.000 1.000 149 N HN 0.176 8.678 8.380 0.203 0.000 0.431 150 N N -1.445 117.296 118.700 0.069 0.000 2.327 150 N HA 0.043 4.817 4.740 0.057 0.000 0.231 150 N C -1.122 174.406 175.510 0.030 0.000 1.130 150 N CA -1.092 51.989 53.050 0.053 0.000 0.845 150 N CB 0.576 39.095 38.487 0.053 0.000 1.073 150 N HN -0.264 8.165 8.380 0.081 0.000 0.496 151 G N -1.502 107.304 108.800 0.010 0.000 4.379 151 G HA2 0.028 4.076 3.960 -0.025 0.000 0.243 151 G HA3 0.028 4.133 3.960 -0.028 -0.161 0.243 151 G C -1.911 172.940 174.900 -0.082 0.000 1.009 151 G CA 0.186 45.268 45.100 -0.029 0.000 0.646 151 G HN -0.318 7.888 8.290 0.024 0.098 0.475 152 N N 0.474 119.109 118.700 -0.108 0.000 2.861 152 N HA 0.038 4.606 4.740 -0.286 0.000 0.203 152 N C -1.416 173.918 175.510 -0.292 0.000 1.339 152 N CA 0.437 53.362 53.050 -0.209 0.000 1.208 152 N CB 1.048 39.467 38.487 -0.114 0.000 1.579 152 N HN -0.054 8.278 8.380 -0.079 0.000 0.583 153 V N -0.693 118.999 119.914 -0.370 0.000 2.850 153 V HA 0.224 4.227 4.120 -0.194 0.000 0.315 153 V C -2.106 173.533 176.094 -0.759 0.000 1.064 153 V CA -1.344 60.712 62.300 -0.406 0.000 0.979 153 V CB 2.736 34.360 31.823 -0.332 0.000 1.039 153 V HN -0.808 7.198 8.190 -0.306 0.000 0.452 154 Y N -0.426 119.566 120.300 -0.513 0.000 2.462 154 Y HA 0.188 4.645 4.550 -0.354 -0.120 0.346 154 Y C -1.160 174.297 175.900 -0.739 0.000 0.976 154 Y CA -1.259 56.501 58.100 -0.567 0.000 1.044 154 Y CB 3.640 41.693 38.460 -0.679 0.000 1.230 154 Y HN 0.011 8.085 8.280 -0.344 0.000 0.455 155 F N 0.115 119.978 119.950 -0.145 0.000 2.546 155 F HA 0.185 4.554 4.527 -0.263 0.000 0.320 155 F C -1.771 173.841 175.800 -0.313 0.000 1.076 155 F CA -1.477 56.324 58.000 -0.332 0.000 0.928 155 F CB 4.412 43.049 39.000 -0.605 0.000 1.189 155 F HN 0.088 8.383 8.300 -0.010 0.000 0.465 156 A N 0.225 122.975 122.820 -0.117 0.000 2.381 156 A HA 0.816 5.405 4.320 0.104 -0.207 0.299 156 A C -2.333 175.251 177.584 -0.000 0.000 1.049 156 A CA -1.090 50.977 52.037 0.050 0.000 0.715 156 A CB 3.105 22.297 19.000 0.320 0.000 1.222 156 A HN 0.180 8.252 8.150 -0.130 0.000 0.428 157 W N 0.225 121.491 121.300 -0.055 0.000 3.031 157 W HA 0.447 5.017 4.660 -0.150 0.000 0.337 157 W C -1.670 174.652 176.519 -0.330 0.000 1.187 157 W CA -2.220 55.022 57.345 -0.172 0.000 1.166 157 W CB 4.581 33.950 29.460 -0.151 0.000 1.437 157 W HN 0.280 8.510 8.180 0.083 0.000 0.551 158 M N -0.995 118.568 119.600 -0.062 0.000 2.288 158 M HA 0.310 4.520 4.480 -0.451 0.000 0.334 158 M C -0.477 175.739 176.300 -0.141 0.000 1.150 158 M CA 0.476 55.629 55.300 -0.244 0.000 1.118 158 M CB 1.414 33.893 32.600 -0.202 0.000 1.501 158 M HN -0.131 8.162 8.290 0.004 0.000 0.462 159 R N -1.250 119.091 120.500 -0.265 0.000 2.564 159 R HA 0.648 5.221 4.340 0.035 -0.212 0.284 159 R C -1.917 174.218 176.300 -0.276 0.000 1.031 159 R CA -0.838 55.198 56.100 -0.108 0.000 0.904 159 R CB 4.213 34.522 30.300 0.014 0.000 1.199 159 R HN -0.074 7.923 8.270 -0.455 0.000 0.443 160 F N 0.999 120.985 119.950 0.060 0.000 2.551 160 F HA 0.387 4.950 4.527 0.060 0.000 0.316 160 F C -1.129 174.751 175.800 0.132 0.000 1.089 160 F CA -1.357 56.681 58.000 0.065 0.000 0.915 160 F CB 4.725 43.729 39.000 0.006 0.000 1.186 160 F HN 0.458 8.881 8.300 0.205 0.000 0.456 161 Q N 3.184 123.212 119.800 0.380 0.000 2.368 161 Q HA 0.118 4.629 4.340 0.285 0.000 0.256 161 Q C -1.505 174.646 176.000 0.252 0.000 0.980 161 Q CA -0.491 55.473 55.803 0.269 0.000 0.887 161 Q CB 1.053 29.901 28.738 0.183 0.000 1.221 161 Q HN 0.359 8.884 8.270 0.424 0.000 0.458 162 F N 6.564 126.544 119.950 0.050 0.000 2.664 162 F HA 0.283 4.756 4.527 -0.091 0.000 0.329 162 F C -2.930 172.884 175.800 0.025 0.000 1.090 162 F CA -1.656 56.331 58.000 -0.022 0.000 0.978 162 F CB 4.729 43.696 39.000 -0.056 0.000 1.378 162 F HN 0.381 8.903 8.300 0.369 0.000 0.495 163 L N 0.059 121.122 121.223 -0.267 0.000 2.362 163 L HA 0.326 4.744 4.340 0.131 0.000 0.275 163 L C -0.515 176.336 176.870 -0.032 0.000 0.998 163 L CA -0.707 54.083 54.840 -0.084 0.000 0.820 163 L CB 2.843 44.789 42.059 -0.189 0.000 1.270 163 L HN 0.103 7.708 8.230 -1.042 0.000 0.415 164 E N 3.879 124.044 120.200 -0.058 0.000 4.072 164 E HA -0.581 3.576 4.350 -0.321 0.000 0.199 164 E C -0.291 176.223 176.600 -0.144 0.000 1.247 164 E CA 2.395 58.685 56.400 -0.184 0.000 2.229 164 E CB -0.963 28.674 29.700 -0.106 0.000 1.859 164 E HN 0.732 9.100 8.360 0.015 0.000 0.321 165 H N -2.118 116.981 119.070 0.048 0.000 2.862 165 H HA -0.372 4.351 4.556 0.278 0.000 0.290 165 H C -1.319 174.094 175.328 0.141 0.000 1.211 165 H CA 1.443 57.581 56.048 0.150 0.000 1.140 165 H CB -1.372 28.450 29.762 0.100 0.000 1.341 165 H HN 0.093 8.485 8.280 0.232 0.028 0.392 166 H N -3.510 115.485 119.070 -0.125 0.000 2.312 166 H HA 0.093 4.522 4.556 -0.212 0.000 0.215 166 H C -0.605 174.762 175.328 0.066 0.000 0.870 166 H CA 0.333 56.305 56.048 -0.127 0.000 0.982 166 H CB 2.207 31.877 29.762 -0.152 0.000 1.330 166 H HN 0.297 8.639 8.280 0.141 0.022 0.399 167 H N -3.301 115.809 119.070 0.066 0.000 3.024 167 H HA 0.110 4.709 4.556 0.071 0.000 0.324 167 H C -1.659 173.735 175.328 0.109 0.000 1.347 167 H CA -0.192 55.901 56.048 0.076 0.000 1.182 167 H CB 1.576 31.382 29.762 0.073 0.000 1.889 167 H HN -0.435 7.958 8.280 0.189 0.000 0.528 168 H N 1.250 120.199 119.070 -0.202 0.000 2.162 168 H HA 0.039 4.570 4.556 -0.043 0.000 0.228 168 H C 1.018 176.366 175.328 0.033 0.000 0.941 168 H CA 0.372 56.368 56.048 -0.087 0.000 1.213 168 H CB 1.931 31.633 29.762 -0.099 0.000 1.318 168 H HN 0.179 8.165 8.280 -0.491 0.000 0.496 169 H N -2.063 116.987 119.070 -0.033 0.000 4.891 169 H HA -0.464 4.068 4.556 -0.041 0.000 0.059 169 H C -0.151 175.218 175.328 0.069 0.000 0.587 169 H CA 1.366 57.424 56.048 0.016 0.000 0.970 169 H CB -0.451 29.391 29.762 0.133 0.000 0.535 169 H HN 0.272 8.487 8.280 -0.108 0.000 0.802 170 H N 0.000 119.230 119.070 0.266 0.000 2.539 170 H HA 0.000 4.666 4.556 0.183 0.000 0.296 170 H CA 0.000 56.130 56.048 0.136 0.000 1.023 170 H CB 0.000 29.686 29.762 -0.127 0.000 1.292 170 H HN 0.000 8.493 8.280 0.446 0.055 0.496