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 2b3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVRAQRIQH VMQDTIINFY STSDDYGDFS NFAAWPIKVD GKTWPTSEHY DATA SEQUENCE FQAQKFLDEK YREEIRRVSS PMVAARMGRD RSKPLRKNWE SVKEQVMRKA DATA SEQUENCE LRAKFEQHAE LRALLLATAP AKLVEHTEND AYWGDGGHGK GKNRLGYLLM DATA SEQUENCE ELREQLAIEK LEHHHHHH 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 P HA 0.376 4.795 4.420 -0.000 0.000 0.300 2 P C -1.223 176.068 177.300 -0.015 0.000 1.356 2 P CA -0.712 62.382 63.100 -0.010 0.000 0.823 2 P CB 0.389 32.081 31.700 -0.013 0.000 0.934 3 V N 4.817 124.738 119.914 0.012 0.000 2.242 3 V HA -0.098 4.031 4.120 0.014 0.000 0.242 3 V C -0.472 175.627 176.094 0.009 0.000 1.240 3 V CA 0.232 62.551 62.300 0.032 0.000 1.211 3 V CB -0.664 31.219 31.823 0.101 0.000 1.338 3 V HN 0.303 8.504 8.190 0.017 0.000 0.499 4 R N 6.087 126.572 120.500 -0.024 0.000 2.795 4 R HA 0.243 4.579 4.340 -0.007 0.000 0.275 4 R C -1.712 174.566 176.300 -0.037 0.000 0.981 4 R CA -1.594 54.493 56.100 -0.021 0.000 0.917 4 R CB 3.430 33.720 30.300 -0.016 0.000 1.202 4 R HN -0.506 7.718 8.270 -0.048 0.017 0.469 5 A N 1.186 123.993 122.820 -0.022 0.000 2.440 5 A HA -0.053 4.249 4.320 -0.030 0.000 0.251 5 A C -0.162 177.421 177.584 -0.002 0.000 1.089 5 A CA 0.125 52.152 52.037 -0.016 0.000 0.779 5 A CB 0.788 19.784 19.000 -0.006 0.000 1.022 5 A HN 0.103 8.246 8.150 -0.012 0.000 0.492 6 Q N -0.484 119.321 119.800 0.009 0.000 2.440 6 Q HA -0.296 4.068 4.340 0.039 0.000 0.325 6 Q C -0.900 175.108 176.000 0.013 0.000 1.454 6 Q CA 0.416 56.235 55.803 0.026 0.000 0.828 6 Q CB -2.594 26.166 28.738 0.037 0.000 1.104 6 Q HN 0.288 8.563 8.270 0.009 0.000 0.358 7 R N -0.466 120.034 120.500 -0.001 0.000 2.080 7 R HA -0.299 4.014 4.340 -0.046 0.000 0.236 7 R C -0.012 176.291 176.300 0.005 0.000 1.137 7 R CA 2.093 58.172 56.100 -0.036 0.000 0.943 7 R CB 0.207 30.439 30.300 -0.114 0.000 0.846 7 R HN 0.267 8.542 8.270 0.008 0.000 0.431 8 I N -0.397 120.196 120.570 0.039 0.000 2.306 8 I HA 0.060 4.266 4.170 0.060 0.000 0.288 8 I C -1.469 174.684 176.117 0.060 0.000 1.036 8 I CA -1.445 59.892 61.300 0.061 0.000 1.221 8 I CB -0.176 37.871 38.000 0.080 0.000 1.385 8 I HN -0.263 7.975 8.210 0.046 0.000 0.472 9 Q N 8.292 128.131 119.800 0.066 0.000 2.371 9 Q HA -0.294 4.221 4.340 0.079 -0.127 0.254 9 Q C -0.406 175.688 176.000 0.157 0.000 1.264 9 Q CA 0.289 56.144 55.803 0.087 0.000 0.904 9 Q CB -1.534 27.244 28.738 0.068 0.000 1.507 9 Q HN 0.479 8.784 8.270 0.058 0.000 0.495 10 H N 4.257 123.343 119.070 0.027 0.000 3.418 10 H HA -0.454 4.118 4.556 0.027 0.000 0.315 10 H C -0.773 174.571 175.328 0.027 0.000 0.904 10 H CA 0.817 56.880 56.048 0.026 0.000 0.965 10 H CB -0.732 29.043 29.762 0.022 0.000 1.519 10 H HN 0.313 8.983 8.280 0.127 -0.314 0.341 11 V N -2.750 117.033 119.914 -0.218 0.000 3.432 11 V HA -0.167 3.930 4.120 -0.039 0.000 0.304 11 V C -0.752 175.235 176.094 -0.177 0.000 1.107 11 V CA 0.139 62.354 62.300 -0.141 0.000 1.153 11 V CB 0.524 32.280 31.823 -0.112 0.000 1.072 11 V HN -0.470 7.585 8.190 -0.226 0.000 0.485 12 M N -0.005 119.560 119.600 -0.059 0.000 2.494 12 M HA -0.254 4.251 4.480 0.041 0.000 0.270 12 M C -0.122 176.159 176.300 -0.031 0.000 1.092 12 M CA 3.268 58.562 55.300 -0.010 0.000 1.085 12 M CB 0.740 33.343 32.600 0.005 0.000 1.211 12 M HN 0.084 8.351 8.290 -0.039 0.000 0.481 13 Q N -4.105 115.676 119.800 -0.031 0.000 3.100 13 Q HA -0.111 4.343 4.340 -0.042 -0.139 0.191 13 Q C -1.803 174.187 176.000 -0.015 0.000 0.971 13 Q CA 0.059 55.848 55.803 -0.022 0.000 1.209 13 Q CB 1.724 30.466 28.738 0.007 0.000 1.803 13 Q HN -0.608 7.646 8.270 -0.027 0.000 0.586 14 D N 3.679 124.069 120.400 -0.018 0.000 2.981 14 D HA -0.390 4.244 4.640 -0.011 0.000 0.223 14 D C -0.695 175.596 176.300 -0.015 0.000 1.151 14 D CA 1.661 55.654 54.000 -0.012 0.000 0.827 14 D CB -0.463 40.333 40.800 -0.006 0.000 1.101 14 D HN 0.652 9.007 8.370 -0.024 0.000 0.426 15 T N 1.295 115.836 114.554 -0.022 0.000 2.738 15 T HA -0.005 4.334 4.350 -0.019 0.000 0.293 15 T C -0.562 174.124 174.700 -0.023 0.000 0.913 15 T CA 1.021 63.108 62.100 -0.022 0.000 1.103 15 T CB -0.141 68.711 68.868 -0.026 0.000 0.880 15 T HN -0.358 7.830 8.240 -0.029 0.034 0.526 16 I N 9.021 129.578 120.570 -0.022 0.000 2.406 16 I HA -0.022 4.282 4.170 -0.014 -0.143 0.293 16 I C -0.107 175.992 176.117 -0.029 0.000 1.101 16 I CA -1.462 59.825 61.300 -0.022 0.000 1.334 16 I CB -1.712 36.272 38.000 -0.025 0.000 1.421 16 I HN 0.485 8.682 8.210 -0.022 0.000 0.513 17 I N 9.690 130.252 120.570 -0.012 0.000 2.282 17 I HA -0.019 4.125 4.170 -0.043 0.000 0.290 17 I C -1.539 174.595 176.117 0.028 0.000 1.090 17 I CA -0.750 60.550 61.300 -0.000 0.000 1.231 17 I CB -0.781 37.221 38.000 0.004 0.000 1.434 17 I HN 0.919 9.022 8.210 0.000 0.107 0.487 18 N N 7.661 126.325 118.700 -0.060 0.000 2.437 18 N HA 0.455 5.283 4.740 -0.223 -0.222 0.243 18 N C -0.832 174.615 175.510 -0.105 0.000 1.041 18 N CA -0.211 52.755 53.050 -0.141 0.000 0.940 18 N CB 0.951 39.343 38.487 -0.157 0.000 1.133 18 N HN -0.023 8.312 8.380 -0.076 0.000 0.506 19 F N 3.094 123.020 119.950 -0.040 0.000 2.482 19 F HA 0.419 4.880 4.527 -0.110 0.000 0.331 19 F C -2.278 173.644 175.800 0.203 0.000 1.115 19 F CA -2.219 55.775 58.000 -0.011 0.000 0.955 19 F CB 2.200 41.189 39.000 -0.019 0.000 1.136 19 F HN -0.055 7.774 8.300 -0.787 0.000 0.452 20 Y N 5.992 126.384 120.300 0.153 0.000 2.294 20 Y HA 0.189 4.891 4.550 0.253 0.000 0.329 20 Y C -1.573 174.434 175.900 0.179 0.000 1.135 20 Y CA 0.053 58.255 58.100 0.171 0.000 1.213 20 Y CB 0.996 39.514 38.460 0.097 0.000 1.141 20 Y HN 0.343 8.780 8.280 0.262 0.000 0.446 21 S N 5.376 121.061 115.700 -0.025 0.000 2.508 21 S HA 0.174 4.557 4.470 -0.145 0.000 0.182 21 S C -0.654 173.979 174.600 0.054 0.000 0.683 21 S CA 0.555 58.744 58.200 -0.018 0.000 0.912 21 S CB 1.377 64.640 63.200 0.105 0.000 1.441 21 S HN 0.362 8.712 8.310 0.067 0.000 0.414 22 T N 3.019 117.565 114.554 -0.013 0.000 3.160 22 T HA 0.020 4.452 4.350 0.137 0.000 0.257 22 T C 0.343 175.098 174.700 0.093 0.000 1.147 22 T CA 1.095 63.247 62.100 0.087 0.000 1.064 22 T CB 0.226 69.168 68.868 0.125 0.000 0.949 22 T HN 0.235 8.389 8.240 -0.142 0.000 0.526 23 S N -0.156 115.586 115.700 0.069 0.000 2.548 23 S HA 0.030 4.536 4.470 0.060 0.000 0.215 23 S C -0.826 173.817 174.600 0.071 0.000 0.976 23 S CA 0.817 59.055 58.200 0.063 0.000 0.908 23 S CB 0.166 63.395 63.200 0.049 0.000 0.781 23 S HN 0.002 8.248 8.310 0.053 0.095 0.519 24 D N -0.576 119.882 120.400 0.098 0.000 2.801 24 D HA 0.226 4.908 4.640 0.071 0.000 0.277 24 D C -0.316 176.040 176.300 0.094 0.000 1.125 24 D CA -1.203 52.855 54.000 0.096 0.000 1.102 24 D CB 1.405 42.276 40.800 0.118 0.000 1.400 24 D HN -0.696 7.691 8.370 0.115 0.053 0.601 25 D N -3.162 117.261 120.400 0.038 0.000 2.219 25 D HA -0.314 4.311 4.640 -0.025 0.000 0.205 25 D C 1.151 177.401 176.300 -0.082 0.000 0.970 25 D CA 2.378 56.340 54.000 -0.064 0.000 0.851 25 D CB -0.339 40.363 40.800 -0.164 0.000 0.943 25 D HN 0.338 8.730 8.370 0.037 0.000 0.488 26 Y N 0.415 120.792 120.300 0.129 0.000 2.529 26 Y HA -0.078 4.687 4.550 0.358 0.000 0.290 26 Y C 1.126 177.142 175.900 0.193 0.000 1.177 26 Y CA 1.106 59.331 58.100 0.207 0.000 1.305 26 Y CB -0.543 38.017 38.460 0.167 0.000 1.047 26 Y HN 0.025 8.777 8.280 0.192 -0.357 0.522 27 G N -2.074 106.868 108.800 0.237 0.000 2.623 27 G HA2 -0.163 3.958 3.960 0.263 0.000 0.214 27 G HA3 -0.163 3.962 3.960 0.165 -0.066 0.214 27 G C 0.464 175.428 174.900 0.108 0.000 1.138 27 G CA 0.461 45.679 45.100 0.197 0.000 0.794 27 G HN -0.197 7.992 8.290 0.178 0.208 0.535 28 D N 1.180 121.535 120.400 -0.076 0.000 2.219 28 D HA -0.241 4.255 4.640 -0.241 0.000 0.205 28 D C 1.007 177.078 176.300 -0.382 0.000 0.970 28 D CA 2.339 56.117 54.000 -0.369 0.000 0.851 28 D CB 0.053 40.389 40.800 -0.773 0.000 0.943 28 D HN -0.662 7.622 8.370 -0.076 0.041 0.488 29 F N -3.151 116.703 119.950 -0.161 0.000 2.293 29 F HA -0.162 4.407 4.527 0.070 0.000 0.300 29 F C 0.142 176.019 175.800 0.130 0.000 1.086 29 F CA 2.336 60.251 58.000 -0.141 0.000 1.375 29 F CB 0.148 38.651 39.000 -0.828 0.000 1.045 29 F HN -0.888 7.320 8.300 -0.107 0.027 0.516 30 S N -0.654 115.269 115.700 0.372 0.000 2.505 30 S HA 0.006 4.854 4.470 0.500 -0.078 0.276 30 S C 1.092 175.845 174.600 0.256 0.000 1.274 30 S CA 0.415 58.859 58.200 0.406 0.000 1.053 30 S CB 0.666 64.105 63.200 0.398 0.000 0.919 30 S HN -0.795 7.561 8.310 0.296 0.131 0.490 31 N N 3.742 122.583 118.700 0.235 0.000 2.364 31 N HA -0.273 4.525 4.740 0.096 0.000 0.183 31 N C -0.091 175.534 175.510 0.191 0.000 1.022 31 N CA 2.345 55.483 53.050 0.147 0.000 0.883 31 N CB -0.529 37.996 38.487 0.064 0.000 0.965 31 N HN 0.524 9.059 8.380 0.257 0.000 0.438 32 F N -0.289 119.722 119.950 0.102 0.000 2.802 32 F HA -0.026 4.893 4.527 0.108 -0.327 0.300 32 F C -0.928 174.942 175.800 0.116 0.000 1.168 32 F CA -0.169 57.896 58.000 0.110 0.000 1.433 32 F CB -0.272 38.797 39.000 0.115 0.000 1.115 32 F HN -0.321 8.163 8.300 0.398 0.055 0.582 33 A N 0.116 123.011 122.820 0.125 0.000 2.488 33 A HA -0.071 4.321 4.320 0.121 0.000 0.249 33 A C -0.143 177.491 177.584 0.083 0.000 1.083 33 A CA -0.060 52.054 52.037 0.128 0.000 0.768 33 A CB 0.662 19.768 19.000 0.177 0.000 1.017 33 A HN -0.648 7.497 8.150 0.159 0.101 0.496 34 A N 6.022 128.840 122.820 -0.004 0.000 3.074 34 A HA -0.055 4.211 4.320 -0.091 0.000 0.251 34 A C -1.053 176.447 177.584 -0.141 0.000 1.695 34 A CA -0.592 51.385 52.037 -0.100 0.000 1.343 34 A CB -1.144 17.755 19.000 -0.168 0.000 1.078 34 A HN 0.362 8.507 8.150 -0.008 0.000 0.644 35 W N 1.397 122.587 121.300 -0.183 0.000 2.314 35 W HA 0.172 4.696 4.660 -0.227 0.000 0.310 35 W C -2.539 173.901 176.519 -0.132 0.000 1.075 35 W CA -2.793 54.414 57.345 -0.230 0.000 1.253 35 W CB 0.472 29.702 29.460 -0.383 0.000 1.238 35 W HN -0.232 7.996 8.180 0.229 0.090 0.440 36 P HA 0.033 4.652 4.420 0.067 -0.159 0.263 36 P C -1.335 176.075 177.300 0.183 0.000 1.195 36 P CA 0.178 63.340 63.100 0.103 0.000 0.762 36 P CB -0.188 31.552 31.700 0.066 0.000 0.799 37 I N -2.496 118.174 120.570 0.167 0.000 2.441 37 I HA 0.489 4.758 4.170 0.165 0.000 0.295 37 I C -1.814 174.413 176.117 0.184 0.000 0.994 37 I CA -2.005 59.394 61.300 0.165 0.000 1.144 37 I CB 2.969 41.044 38.000 0.125 0.000 1.314 37 I HN 0.852 9.163 8.210 0.169 0.000 0.445 38 K N 7.296 127.770 120.400 0.123 0.000 2.292 38 K HA 0.467 5.041 4.320 0.134 -0.174 0.270 38 K C -0.823 175.838 176.600 0.102 0.000 1.062 38 K CA -1.172 55.180 56.287 0.109 0.000 0.916 38 K CB -0.092 32.434 32.500 0.044 0.000 1.166 38 K HN 0.476 8.783 8.250 0.095 0.000 0.458 39 V N 6.536 126.571 119.914 0.201 0.000 2.483 39 V HA 0.219 4.312 4.120 -0.046 0.000 0.297 39 V C -0.946 175.256 176.094 0.181 0.000 1.027 39 V CA -1.807 60.514 62.300 0.037 0.000 0.855 39 V CB 2.348 33.916 31.823 -0.426 0.000 0.995 39 V HN 0.987 9.402 8.190 0.375 0.000 0.424 40 D N 7.673 128.128 120.400 0.092 0.000 2.911 40 D HA -0.323 4.379 4.640 0.104 0.000 0.227 40 D C 0.222 176.615 176.300 0.154 0.000 1.164 40 D CA 1.329 55.418 54.000 0.148 0.000 0.782 40 D CB -0.405 40.541 40.800 0.244 0.000 1.094 40 D HN 0.894 9.282 8.370 0.029 0.000 0.425 41 G N -5.015 103.851 108.800 0.111 0.000 2.195 41 G HA2 -0.411 3.574 3.960 0.042 0.000 0.224 41 G HA3 -0.411 3.587 3.960 0.064 0.000 0.224 41 G C -1.354 173.565 174.900 0.032 0.000 0.990 41 G CA -0.232 44.907 45.100 0.065 0.000 0.639 41 G HN 0.004 8.313 8.290 0.101 0.041 0.514 42 K N 0.799 121.232 120.400 0.054 0.000 2.340 42 K HA 0.361 4.595 4.320 -0.145 0.000 0.244 42 K C -1.668 174.815 176.600 -0.195 0.000 0.973 42 K CA -1.676 54.525 56.287 -0.143 0.000 0.828 42 K CB 3.171 35.466 32.500 -0.341 0.000 1.226 42 K HN -0.295 7.887 8.250 0.179 0.176 0.437 43 T N 3.516 117.883 114.554 -0.312 0.000 2.743 43 T HA 0.492 5.028 4.350 -0.015 -0.196 0.292 43 T C -0.555 173.952 174.700 -0.322 0.000 0.972 43 T CA 0.082 62.069 62.100 -0.188 0.000 0.967 43 T CB 0.421 69.216 68.868 -0.122 0.000 0.926 43 T HN 0.293 8.330 8.240 -0.339 0.000 0.459 44 W N 6.696 127.977 121.300 -0.032 0.000 2.478 44 W HA 0.419 5.023 4.660 -0.094 0.000 0.318 44 W C -1.588 174.872 176.519 -0.098 0.000 1.062 44 W CA -2.055 55.261 57.345 -0.049 0.000 1.210 44 W CB -0.214 29.285 29.460 0.064 0.000 1.325 44 W HN 1.010 9.272 8.180 0.317 0.108 0.496 45 P HA -0.192 4.178 4.420 -0.083 0.000 0.215 45 P C -1.271 176.055 177.300 0.044 0.000 1.153 45 P CA 1.834 64.865 63.100 -0.114 0.000 0.853 45 P CB 0.403 31.888 31.700 -0.359 0.000 0.788 46 T N -9.663 105.022 114.554 0.218 0.000 2.787 46 T HA 0.402 4.835 4.350 0.138 0.000 0.297 46 T C 0.057 174.933 174.700 0.292 0.000 1.221 46 T CA -2.698 59.542 62.100 0.234 0.000 1.006 46 T CB 3.093 72.056 68.868 0.158 0.000 1.328 46 T HN -0.913 7.495 8.240 0.280 0.000 0.509 47 S N 0.119 115.925 115.700 0.176 0.000 2.402 47 S HA -0.267 4.280 4.470 0.129 0.000 0.229 47 S C 1.893 176.622 174.600 0.215 0.000 1.021 47 S CA 3.601 61.888 58.200 0.145 0.000 0.974 47 S CB -0.324 62.907 63.200 0.052 0.000 0.800 47 S HN 0.524 8.909 8.310 0.125 0.000 0.484 48 E N 1.894 122.223 120.200 0.216 0.000 2.204 48 E HA -0.307 4.239 4.350 0.326 0.000 0.195 48 E C 2.493 179.232 176.600 0.231 0.000 0.990 48 E CA 3.004 59.553 56.400 0.248 0.000 0.821 48 E CB -1.101 28.724 29.700 0.208 0.000 0.750 48 E HN 0.389 8.847 8.360 0.195 0.018 0.477 49 H N 0.135 119.357 119.070 0.254 0.000 2.326 49 H HA -0.237 4.485 4.556 0.277 0.000 0.301 49 H C 2.105 177.526 175.328 0.156 0.000 1.081 49 H CA 4.656 60.889 56.048 0.308 0.000 1.334 49 H CB 0.165 30.215 29.762 0.479 0.000 1.385 49 H HN -0.593 7.901 8.280 0.410 0.032 0.504 50 Y N 0.495 120.690 120.300 -0.176 0.000 2.263 50 Y HA -0.362 3.352 4.550 -1.394 0.000 0.292 50 Y C 1.337 177.103 175.900 -0.223 0.000 1.130 50 Y CA 2.306 59.935 58.100 -0.785 0.000 1.179 50 Y CB -0.150 37.677 38.460 -1.054 0.000 0.998 50 Y HN -0.796 7.609 8.280 0.208 0.000 0.532 51 F N 0.476 120.383 119.950 -0.071 0.000 2.095 51 F HA -0.518 4.024 4.527 0.025 0.000 0.298 51 F C 1.604 177.393 175.800 -0.017 0.000 1.104 51 F CA 4.022 62.038 58.000 0.026 0.000 1.232 51 F CB 0.254 39.337 39.000 0.139 0.000 0.987 51 F HN 0.502 8.819 8.300 0.314 0.171 0.475 52 Q N -3.564 116.245 119.800 0.015 0.000 2.424 52 Q HA -0.250 3.790 4.340 -0.500 0.000 0.204 52 Q C 1.789 177.722 176.000 -0.111 0.000 0.933 52 Q CA 1.511 57.225 55.803 -0.149 0.000 0.929 52 Q CB 0.026 28.831 28.738 0.111 0.000 1.037 52 Q HN 0.336 8.616 8.270 0.196 0.107 0.511 53 A N 0.631 123.390 122.820 -0.102 0.000 1.969 53 A HA -0.274 4.092 4.320 0.076 0.000 0.218 53 A C 1.537 179.005 177.584 -0.193 0.000 1.169 53 A CA 3.159 55.161 52.037 -0.057 0.000 0.635 53 A CB -0.682 18.316 19.000 -0.004 0.000 0.810 53 A HN -0.296 7.657 8.150 -0.107 0.133 0.445 54 Q N -3.378 116.185 119.800 -0.394 0.000 2.376 54 Q HA -0.076 4.105 4.340 -0.265 0.000 0.206 54 Q C 1.892 177.577 176.000 -0.524 0.000 0.921 54 Q CA 1.491 57.069 55.803 -0.376 0.000 0.911 54 Q CB -0.012 28.496 28.738 -0.383 0.000 1.032 54 Q HN -0.400 7.577 8.270 -0.467 0.013 0.510 55 K N 0.984 120.812 120.400 -0.954 0.000 2.009 55 K HA -0.278 2.330 4.320 -2.853 0.000 0.210 55 K C 0.292 176.188 176.600 -1.175 0.000 1.049 55 K CA 3.125 58.295 56.287 -1.861 0.000 0.929 55 K CB 0.402 31.683 32.500 -2.032 0.000 0.714 55 K HN -0.566 7.104 8.250 -0.780 0.111 0.440 56 F N -5.386 114.281 119.950 -0.471 0.000 2.385 56 F HA 0.100 4.470 4.527 -0.261 0.000 0.336 56 F C 0.773 176.482 175.800 -0.153 0.000 1.100 56 F CA -0.521 57.338 58.000 -0.235 0.000 1.116 56 F CB 0.990 39.967 39.000 -0.039 0.000 1.166 56 F HN -0.725 7.340 8.300 -0.392 0.000 0.511 57 L N -4.105 117.165 121.223 0.078 0.000 2.653 57 L HA 0.330 4.688 4.340 0.029 0.000 0.231 57 L C -0.488 176.428 176.870 0.077 0.000 1.153 57 L CA -0.347 54.521 54.840 0.048 0.000 0.933 57 L CB 0.018 42.087 42.059 0.017 0.000 1.175 57 L HN -0.217 8.063 8.230 0.083 0.000 0.473 58 D N 1.724 122.200 120.400 0.126 0.000 2.363 58 D HA -0.106 4.565 4.640 0.052 0.000 0.263 58 D C 0.323 176.686 176.300 0.105 0.000 1.258 58 D CA 1.583 55.639 54.000 0.093 0.000 0.907 58 D CB 0.272 41.113 40.800 0.069 0.000 1.107 58 D HN -0.497 7.913 8.370 0.206 0.083 0.495 59 E N 6.870 127.112 120.200 0.070 0.000 2.021 59 E HA -0.477 3.913 4.350 0.067 0.000 0.200 59 E C 1.258 177.903 176.600 0.075 0.000 1.015 59 E CA 4.115 60.554 56.400 0.065 0.000 0.824 59 E CB 0.160 29.887 29.700 0.045 0.000 0.762 59 E HN 0.406 8.796 8.360 0.051 0.000 0.454 60 K N -2.243 118.201 120.400 0.073 0.000 2.366 60 K HA -0.169 4.184 4.320 0.056 0.000 0.198 60 K C 2.368 179.038 176.600 0.117 0.000 1.044 60 K CA 2.329 58.660 56.287 0.073 0.000 0.973 60 K CB -0.380 32.153 32.500 0.055 0.000 0.767 60 K HN 0.116 8.403 8.250 0.062 0.000 0.475 61 Y N 1.493 121.765 120.300 -0.046 0.000 2.314 61 Y HA -0.200 4.298 4.550 -0.087 0.000 0.294 61 Y C 1.223 177.105 175.900 -0.030 0.000 1.119 61 Y CA 1.268 59.314 58.100 -0.090 0.000 1.179 61 Y CB -0.196 38.136 38.460 -0.213 0.000 1.025 61 Y HN -0.396 7.861 8.280 0.187 0.136 0.541 62 R N -0.067 120.478 120.500 0.076 0.000 2.091 62 R HA -0.505 3.874 4.340 0.065 0.000 0.238 62 R C 2.022 178.363 176.300 0.069 0.000 1.136 62 R CA 4.058 60.204 56.100 0.077 0.000 0.959 62 R CB -0.253 30.117 30.300 0.118 0.000 0.856 62 R HN 0.328 8.680 8.270 0.137 0.000 0.437 63 E N -2.339 117.891 120.200 0.050 0.000 2.118 63 E HA -0.333 4.036 4.350 0.031 0.000 0.195 63 E C 2.419 179.013 176.600 -0.010 0.000 0.992 63 E CA 2.980 59.395 56.400 0.025 0.000 0.804 63 E CB -0.568 29.144 29.700 0.021 0.000 0.741 63 E HN -0.544 7.852 8.360 0.060 0.000 0.458 64 E N -0.020 120.151 120.200 -0.049 0.000 2.051 64 E HA -0.223 4.100 4.350 -0.046 0.000 0.192 64 E C 2.437 178.986 176.600 -0.086 0.000 0.991 64 E CA 2.585 58.930 56.400 -0.092 0.000 0.799 64 E CB -0.457 29.141 29.700 -0.170 0.000 0.748 64 E HN -0.673 7.567 8.360 -0.043 0.095 0.449 65 I N -2.633 117.862 120.570 -0.125 0.000 2.676 65 I HA -0.297 3.881 4.170 0.013 0.000 0.259 65 I C 1.516 177.791 176.117 0.265 0.000 1.194 65 I CA 3.132 64.448 61.300 0.026 0.000 1.473 65 I CB -0.285 37.705 38.000 -0.015 0.000 1.096 65 I HN -0.166 7.917 8.210 -0.212 0.000 0.443 66 R N -1.755 118.856 120.500 0.185 0.000 2.153 66 R HA -0.251 4.234 4.340 0.242 0.000 0.218 66 R C 1.259 177.505 176.300 -0.089 0.000 1.072 66 R CA 2.416 58.560 56.100 0.072 0.000 0.990 66 R CB 0.344 30.610 30.300 -0.057 0.000 0.889 66 R HN -0.028 8.175 8.270 0.104 0.130 0.452 67 R N -2.393 118.084 120.500 -0.038 0.000 2.112 67 R HA -0.102 4.170 4.340 -0.114 0.000 0.216 67 R C 0.895 177.174 176.300 -0.036 0.000 1.080 67 R CA 1.571 57.632 56.100 -0.064 0.000 0.996 67 R CB 0.660 30.932 30.300 -0.046 0.000 0.902 67 R HN -0.639 7.477 8.270 -0.003 0.152 0.449 68 V N 0.635 120.570 119.914 0.035 0.000 2.450 68 V HA -0.150 3.993 4.120 0.037 0.000 0.281 68 V C -0.152 175.983 176.094 0.069 0.000 1.019 68 V CA 0.524 62.872 62.300 0.080 0.000 1.062 68 V CB 1.141 33.045 31.823 0.135 0.000 0.979 68 V HN -0.127 8.097 8.190 0.057 0.000 0.477 69 S N 9.121 124.819 115.700 -0.002 0.000 2.414 69 S HA -0.125 4.218 4.470 -0.213 0.000 0.227 69 S C -0.210 174.404 174.600 0.023 0.000 1.022 69 S CA 1.674 59.827 58.200 -0.078 0.000 0.958 69 S CB 0.110 63.267 63.200 -0.071 0.000 0.797 69 S HN 0.234 8.545 8.310 0.001 0.000 0.493 70 S N 1.741 117.507 115.700 0.109 0.000 2.516 70 S HA 0.188 4.705 4.470 0.078 0.000 0.282 70 S C -0.641 174.109 174.600 0.249 0.000 1.286 70 S CA -0.990 57.289 58.200 0.133 0.000 1.066 70 S CB 0.581 63.841 63.200 0.101 0.000 0.884 70 S HN -0.390 7.974 8.310 0.089 0.000 0.491 71 P HA 0.024 4.571 4.420 0.211 0.000 0.217 71 P C 0.947 178.355 177.300 0.180 0.000 1.154 71 P CA 2.251 65.414 63.100 0.104 0.000 0.841 71 P CB 0.438 31.946 31.700 -0.320 0.000 0.788 72 M N -2.558 117.207 119.600 0.275 0.000 2.319 72 M HA -0.173 4.600 4.480 0.489 0.000 0.265 72 M C 2.131 178.546 176.300 0.191 0.000 1.068 72 M CA 3.351 58.854 55.300 0.338 0.000 1.118 72 M CB -0.573 32.202 32.600 0.291 0.000 1.395 72 M HN -0.088 8.326 8.290 0.206 0.000 0.435 73 V N -0.061 119.938 119.914 0.142 0.000 2.427 73 V HA -0.486 3.693 4.120 0.098 0.000 0.248 73 V C 1.087 177.227 176.094 0.077 0.000 1.051 73 V CA 3.448 65.810 62.300 0.102 0.000 1.048 73 V CB -0.606 31.272 31.823 0.092 0.000 0.666 73 V HN -0.240 8.019 8.190 0.148 0.019 0.456 74 A N -0.873 121.969 122.820 0.036 0.000 1.933 74 A HA -0.328 3.977 4.320 -0.024 0.000 0.218 74 A C 1.085 178.709 177.584 0.067 0.000 1.175 74 A CA 2.826 54.841 52.037 -0.036 0.000 0.628 74 A CB -0.709 18.082 19.000 -0.348 0.000 0.814 74 A HN -0.581 7.594 8.150 0.041 0.000 0.444 75 A N -2.829 120.066 122.820 0.125 0.000 1.930 75 A HA -0.367 4.065 4.320 0.186 0.000 0.217 75 A C 1.647 179.317 177.584 0.143 0.000 1.175 75 A CA 2.622 54.758 52.037 0.166 0.000 0.627 75 A CB -0.576 18.537 19.000 0.189 0.000 0.815 75 A HN -0.549 7.597 8.150 0.140 0.087 0.443 76 R N -0.710 119.864 120.500 0.123 0.000 2.061 76 R HA -0.262 4.139 4.340 0.101 0.000 0.230 76 R C 2.179 178.549 176.300 0.117 0.000 1.140 76 R CA 3.103 59.267 56.100 0.107 0.000 0.940 76 R CB 0.208 30.563 30.300 0.093 0.000 0.839 76 R HN -0.243 8.011 8.270 0.124 0.089 0.429 77 M N -5.916 113.753 119.600 0.115 0.000 2.558 77 M HA 0.148 4.709 4.480 0.135 0.000 0.255 77 M C 2.045 178.467 176.300 0.204 0.000 1.113 77 M CA 1.118 56.503 55.300 0.142 0.000 1.097 77 M CB -0.088 32.589 32.600 0.127 0.000 1.426 77 M HN -0.057 8.291 8.290 0.097 0.000 0.488 78 G N -0.019 108.910 108.800 0.216 0.000 2.838 78 G HA2 -0.052 4.239 3.960 0.551 0.000 0.210 78 G HA3 -0.052 4.338 3.960 0.359 -0.215 0.210 78 G C 0.113 175.238 174.900 0.376 0.000 1.153 78 G CA 0.294 45.629 45.100 0.392 0.000 0.778 78 G HN 0.157 8.506 8.290 0.165 0.040 0.539 79 R N 0.286 120.931 120.500 0.243 0.000 2.103 79 R HA -0.295 4.152 4.340 0.179 0.000 0.242 79 R C 0.075 176.488 176.300 0.189 0.000 1.142 79 R CA 2.227 58.439 56.100 0.186 0.000 0.960 79 R CB -0.031 30.347 30.300 0.131 0.000 0.858 79 R HN -0.588 7.636 8.270 0.203 0.168 0.439 80 D N -3.589 116.941 120.400 0.216 0.000 2.488 80 D HA -0.150 4.562 4.640 0.119 0.000 0.238 80 D C 0.206 176.631 176.300 0.209 0.000 1.138 80 D CA 1.425 55.531 54.000 0.176 0.000 0.873 80 D CB 0.775 41.657 40.800 0.136 0.000 1.183 80 D HN -0.145 8.337 8.370 0.234 0.028 0.458 81 R N 3.108 123.682 120.500 0.123 0.000 2.577 81 R HA 0.152 4.544 4.340 0.086 0.000 0.344 81 R C -0.586 175.759 176.300 0.074 0.000 1.037 81 R CA -0.542 55.612 56.100 0.089 0.000 1.102 81 R CB 0.372 30.709 30.300 0.061 0.000 1.313 81 R HN 0.249 8.575 8.270 0.093 0.000 0.561 82 S N -0.868 114.878 115.700 0.078 0.000 2.470 82 S HA -0.030 4.462 4.470 0.036 0.000 0.222 82 S C 0.541 175.167 174.600 0.044 0.000 1.024 82 S CA 1.305 59.532 58.200 0.045 0.000 0.931 82 S CB 0.918 64.132 63.200 0.024 0.000 0.791 82 S HN -0.180 8.525 8.310 0.095 -0.338 0.513 83 K N 2.409 122.858 120.400 0.082 0.000 2.336 83 K HA -0.027 4.288 4.320 -0.008 0.000 0.262 83 K C -1.925 174.738 176.600 0.106 0.000 0.992 83 K CA -1.291 55.041 56.287 0.074 0.000 0.927 83 K CB -0.628 31.929 32.500 0.096 0.000 0.956 83 K HN -0.408 8.201 8.250 0.122 -0.285 0.495 84 P HA -0.091 4.347 4.420 0.030 0.000 0.260 84 P C -1.584 175.745 177.300 0.048 0.000 1.207 84 P CA 0.191 63.321 63.100 0.049 0.000 0.780 84 P CB -0.142 31.576 31.700 0.030 0.000 0.789 85 L N 2.455 123.665 121.223 -0.022 0.000 2.358 85 L HA 0.293 4.468 4.340 -0.274 0.000 0.268 85 L C 0.510 177.340 176.870 -0.067 0.000 1.032 85 L CA -1.972 52.779 54.840 -0.150 0.000 0.805 85 L CB 1.774 43.728 42.059 -0.175 0.000 1.253 85 L HN -0.279 7.951 8.230 -0.001 0.000 0.452 86 R N -0.364 120.084 120.500 -0.087 0.000 2.537 86 R HA -0.013 4.335 4.340 0.013 0.000 0.280 86 R C 1.925 178.288 176.300 0.106 0.000 1.058 86 R CA 0.438 56.557 56.100 0.031 0.000 1.057 86 R CB 0.370 30.710 30.300 0.067 0.000 0.973 86 R HN -0.210 7.907 8.270 -0.254 0.000 0.438 87 K N 4.078 124.523 120.400 0.075 0.000 2.209 87 K HA -0.299 4.062 4.320 0.068 0.000 0.204 87 K C 0.310 176.962 176.600 0.087 0.000 1.048 87 K CA 2.633 58.963 56.287 0.071 0.000 0.940 87 K CB -0.046 32.483 32.500 0.048 0.000 0.729 87 K HN 0.631 8.913 8.250 0.055 0.000 0.451 88 N N -3.530 115.232 118.700 0.103 0.000 2.235 88 N HA 0.107 4.885 4.740 0.065 0.000 0.209 88 N C -0.263 175.326 175.510 0.130 0.000 1.122 88 N CA -0.484 52.621 53.050 0.091 0.000 0.845 88 N CB -1.437 37.093 38.487 0.071 0.000 1.004 88 N HN -0.042 8.369 8.380 0.106 0.033 0.499 89 W N 2.061 123.340 121.300 -0.034 0.000 2.350 89 W HA -0.387 4.227 4.660 -0.076 0.000 0.289 89 W C 0.412 176.930 176.519 -0.002 0.000 1.215 89 W CA 3.780 61.090 57.345 -0.058 0.000 1.236 89 W CB 0.610 30.003 29.460 -0.111 0.000 1.130 89 W HN 0.058 8.207 8.180 0.282 0.200 0.541 90 E N -3.328 116.806 120.200 -0.110 0.000 2.268 90 E HA -0.324 3.835 4.350 -0.319 0.000 0.195 90 E C 1.241 177.739 176.600 -0.169 0.000 0.995 90 E CA 2.729 59.017 56.400 -0.187 0.000 0.836 90 E CB -0.861 28.808 29.700 -0.051 0.000 0.763 90 E HN 0.265 8.641 8.360 0.059 0.020 0.491 91 S N -1.392 114.245 115.700 -0.105 0.000 2.460 91 S HA -0.067 4.371 4.470 -0.054 0.000 0.226 91 S C 1.461 176.031 174.600 -0.051 0.000 1.057 91 S CA 2.425 60.591 58.200 -0.056 0.000 0.948 91 S CB 0.365 63.558 63.200 -0.012 0.000 0.822 91 S HN -0.323 7.789 8.310 -0.066 0.158 0.512 92 V N -0.477 119.403 119.914 -0.057 0.000 3.444 92 V HA -0.209 3.929 4.120 0.029 0.000 0.271 92 V C 0.430 176.490 176.094 -0.058 0.000 1.188 92 V CA 1.357 63.654 62.300 -0.006 0.000 1.168 92 V CB -1.079 30.788 31.823 0.072 0.000 0.810 92 V HN 0.282 8.442 8.190 -0.050 0.000 0.500 93 K N 1.727 121.995 120.400 -0.219 0.000 2.063 93 K HA -0.428 3.703 4.320 -0.315 0.000 0.208 93 K C 2.124 178.872 176.600 0.247 0.000 1.048 93 K CA 4.369 60.614 56.287 -0.069 0.000 0.928 93 K CB -0.665 31.917 32.500 0.136 0.000 0.713 93 K HN -0.513 7.479 8.250 -0.289 0.084 0.442 94 E N -1.737 118.607 120.200 0.240 0.000 2.110 94 E HA -0.366 4.097 4.350 0.190 0.000 0.193 94 E C 2.749 179.410 176.600 0.102 0.000 0.988 94 E CA 3.069 59.590 56.400 0.202 0.000 0.804 94 E CB -0.403 29.424 29.700 0.211 0.000 0.745 94 E HN -0.685 7.784 8.360 0.190 0.005 0.458 95 Q N -1.362 118.499 119.800 0.101 0.000 2.016 95 Q HA -0.209 4.178 4.340 0.078 0.000 0.200 95 Q C 2.739 178.814 176.000 0.125 0.000 0.978 95 Q CA 2.628 58.487 55.803 0.093 0.000 0.833 95 Q CB -0.349 28.439 28.738 0.084 0.000 0.895 95 Q HN -0.194 8.016 8.270 0.095 0.117 0.427 96 V N 0.663 120.675 119.914 0.164 0.000 2.295 96 V HA -0.606 3.659 4.120 0.241 0.000 0.246 96 V C 1.985 178.256 176.094 0.295 0.000 1.049 96 V CA 4.593 67.036 62.300 0.238 0.000 1.024 96 V CB -0.244 31.705 31.823 0.210 0.000 0.648 96 V HN 0.094 8.371 8.190 0.146 0.000 0.447 97 M N -0.510 119.246 119.600 0.260 0.000 2.175 97 M HA -0.416 4.129 4.480 0.109 0.000 0.264 97 M C 1.328 177.602 176.300 -0.042 0.000 1.063 97 M CA 3.814 59.132 55.300 0.030 0.000 1.119 97 M CB -0.133 32.233 32.600 -0.391 0.000 1.377 97 M HN -0.031 8.432 8.290 0.288 0.000 0.415 98 R N -0.837 119.651 120.500 -0.021 0.000 2.081 98 R HA -0.466 3.833 4.340 -0.069 0.000 0.235 98 R C 2.016 178.318 176.300 0.003 0.000 1.131 98 R CA 4.139 60.223 56.100 -0.026 0.000 0.960 98 R CB -0.239 30.059 30.300 -0.003 0.000 0.856 98 R HN -0.132 8.132 8.270 0.012 0.014 0.436 99 K N -0.881 119.546 120.400 0.045 0.000 2.103 99 K HA -0.230 4.095 4.320 0.008 0.000 0.204 99 K C 1.992 178.575 176.600 -0.029 0.000 1.052 99 K CA 2.968 59.270 56.287 0.025 0.000 0.945 99 K CB -0.085 32.459 32.500 0.074 0.000 0.722 99 K HN -0.576 7.724 8.250 0.083 0.000 0.443 100 A N -0.083 122.741 122.820 0.007 0.000 1.898 100 A HA -0.209 4.006 4.320 -0.176 0.000 0.216 100 A C 2.365 179.946 177.584 -0.004 0.000 1.181 100 A CA 3.043 55.057 52.037 -0.038 0.000 0.620 100 A CB -0.798 18.247 19.000 0.074 0.000 0.819 100 A HN -0.290 7.835 8.150 0.090 0.079 0.442 101 L N -2.330 118.905 121.223 0.020 0.000 2.046 101 L HA -0.475 3.955 4.340 0.151 0.000 0.208 101 L C 1.819 178.778 176.870 0.148 0.000 1.077 101 L CA 3.057 57.957 54.840 0.100 0.000 0.747 101 L CB -0.609 41.472 42.059 0.037 0.000 0.896 101 L HN 0.414 8.534 8.230 -0.003 0.108 0.432 102 R N -0.431 120.100 120.500 0.051 0.000 2.094 102 R HA -0.474 3.893 4.340 0.045 0.000 0.239 102 R C 1.931 178.266 176.300 0.058 0.000 1.137 102 R CA 3.645 59.770 56.100 0.042 0.000 0.943 102 R CB -0.193 30.109 30.300 0.003 0.000 0.850 102 R HN 0.084 8.363 8.270 0.016 0.000 0.433 103 A N -2.273 120.555 122.820 0.014 0.000 1.972 103 A HA -0.293 4.033 4.320 0.010 0.000 0.219 103 A C 1.843 179.447 177.584 0.034 0.000 1.169 103 A CA 3.114 55.154 52.037 0.005 0.000 0.635 103 A CB -0.713 18.255 19.000 -0.054 0.000 0.810 103 A HN 0.003 8.144 8.150 -0.015 0.000 0.446 104 K N -0.455 119.962 120.400 0.029 0.000 1.985 104 K HA -0.308 3.994 4.320 -0.030 0.000 0.210 104 K C 2.270 178.776 176.600 -0.156 0.000 1.047 104 K CA 3.251 59.497 56.287 -0.068 0.000 0.932 104 K CB 0.029 32.439 32.500 -0.150 0.000 0.716 104 K HN -0.381 7.785 8.250 0.044 0.110 0.439 105 F N -3.270 116.624 119.950 -0.094 0.000 2.367 105 F HA -0.171 4.248 4.527 -0.179 0.000 0.298 105 F C 2.115 177.879 175.800 -0.059 0.000 1.094 105 F CA 3.173 61.101 58.000 -0.120 0.000 1.409 105 F CB 0.229 39.148 39.000 -0.135 0.000 1.064 105 F HN -0.253 8.243 8.300 0.326 0.000 0.528 106 E N -1.850 118.426 120.200 0.128 0.000 2.076 106 E HA -0.282 4.109 4.350 0.068 0.000 0.190 106 E C 1.592 178.214 176.600 0.036 0.000 0.979 106 E CA 1.882 58.323 56.400 0.068 0.000 0.807 106 E CB 0.067 29.794 29.700 0.045 0.000 0.761 106 E HN -0.139 8.301 8.360 0.134 0.000 0.454 107 Q N -3.678 116.145 119.800 0.038 0.000 2.437 107 Q HA -0.151 4.169 4.340 -0.032 0.000 0.210 107 Q C 0.515 176.455 176.000 -0.099 0.000 0.972 107 Q CA 0.945 56.743 55.803 -0.008 0.000 0.903 107 Q CB 0.546 29.303 28.738 0.032 0.000 0.967 107 Q HN -0.702 7.601 8.270 0.055 0.000 0.486 108 H N -0.245 118.803 119.070 -0.036 0.000 2.762 108 H HA 0.271 4.868 4.556 -0.000 -0.041 0.310 108 H C -0.800 174.489 175.328 -0.064 0.000 1.004 108 H CA -1.229 54.793 56.048 -0.044 0.000 1.267 108 H CB 1.228 30.938 29.762 -0.087 0.000 1.437 108 H HN -0.800 7.494 8.280 0.108 0.050 0.498 109 A N 6.282 129.121 122.820 0.031 0.000 1.978 109 A HA -0.369 3.963 4.320 0.021 0.000 0.220 109 A C 1.236 178.827 177.584 0.012 0.000 1.170 109 A CA 3.308 55.356 52.037 0.019 0.000 0.636 109 A CB 0.242 19.244 19.000 0.005 0.000 0.810 109 A HN 0.668 8.812 8.150 -0.010 0.000 0.448 110 E N -1.834 118.378 120.200 0.020 0.000 2.058 110 E HA -0.396 3.943 4.350 -0.018 0.000 0.194 110 E C 2.516 179.040 176.600 -0.128 0.000 0.997 110 E CA 3.287 59.668 56.400 -0.031 0.000 0.801 110 E CB -0.728 28.974 29.700 0.003 0.000 0.746 110 E HN 0.283 8.665 8.360 0.070 0.020 0.450 111 L N -1.782 119.310 121.223 -0.218 0.000 2.109 111 L HA -0.260 3.817 4.340 -0.439 0.000 0.207 111 L C 2.019 178.911 176.870 0.036 0.000 1.086 111 L CA 2.409 57.046 54.840 -0.338 0.000 0.760 111 L CB -0.463 41.142 42.059 -0.757 0.000 0.910 111 L HN -0.516 7.525 8.230 -0.157 0.095 0.437 112 R N -0.174 120.372 120.500 0.077 0.000 2.083 112 R HA -0.435 4.034 4.340 0.215 0.000 0.237 112 R C 2.002 178.338 176.300 0.060 0.000 1.137 112 R CA 3.751 59.924 56.100 0.122 0.000 0.951 112 R CB -0.127 30.217 30.300 0.073 0.000 0.851 112 R HN 0.145 8.425 8.270 0.017 0.000 0.434 113 A N -1.635 121.202 122.820 0.028 0.000 1.933 113 A HA -0.202 4.133 4.320 0.026 0.000 0.218 113 A C 2.282 179.880 177.584 0.022 0.000 1.175 113 A CA 2.754 54.803 52.037 0.020 0.000 0.628 113 A CB -0.750 18.256 19.000 0.011 0.000 0.814 113 A HN -0.023 8.137 8.150 0.016 0.000 0.444 114 L N -1.380 119.846 121.223 0.004 0.000 2.083 114 L HA -0.269 4.086 4.340 0.024 0.000 0.209 114 L C 1.729 178.658 176.870 0.099 0.000 1.083 114 L CA 2.743 57.591 54.840 0.012 0.000 0.752 114 L CB -0.160 41.829 42.059 -0.117 0.000 0.899 114 L HN -0.575 7.551 8.230 -0.021 0.091 0.433 115 L N -0.578 120.700 121.223 0.091 0.000 1.994 115 L HA -0.290 4.148 4.340 0.163 0.000 0.208 115 L C 1.995 178.872 176.870 0.013 0.000 1.071 115 L CA 2.837 57.701 54.840 0.040 0.000 0.745 115 L CB -0.520 41.422 42.059 -0.196 0.000 0.892 115 L HN 0.024 8.207 8.230 0.098 0.106 0.431 116 L N -3.110 118.114 121.223 0.003 0.000 2.362 116 L HA -0.306 4.022 4.340 -0.020 0.000 0.219 116 L C 2.269 179.150 176.870 0.018 0.000 1.134 116 L CA 3.056 57.897 54.840 0.001 0.000 0.807 116 L CB -0.961 41.104 42.059 0.010 0.000 0.927 116 L HN -0.300 7.936 8.230 0.009 0.000 0.447 117 A N -1.368 121.476 122.820 0.039 0.000 1.969 117 A HA -0.176 4.168 4.320 0.040 0.000 0.218 117 A C 0.496 178.088 177.584 0.012 0.000 1.169 117 A CA 2.958 55.019 52.037 0.040 0.000 0.635 117 A CB -0.672 18.363 19.000 0.058 0.000 0.810 117 A HN -0.361 7.667 8.150 0.049 0.151 0.445 118 T N -4.451 110.120 114.554 0.029 0.000 3.148 118 T HA -0.195 4.141 4.350 -0.023 0.000 0.253 118 T C -0.735 173.934 174.700 -0.053 0.000 1.134 118 T CA -0.064 62.028 62.100 -0.013 0.000 1.051 118 T CB -0.446 68.408 68.868 -0.023 0.000 0.959 118 T HN -0.551 7.590 8.240 0.063 0.137 0.525 119 A N 1.688 124.475 122.820 -0.055 0.000 2.331 119 A HA 0.330 4.681 4.320 -0.062 -0.069 0.283 119 A C -2.174 175.323 177.584 -0.145 0.000 1.142 119 A CA -2.756 49.238 52.037 -0.070 0.000 0.812 119 A CB 0.344 19.320 19.000 -0.041 0.000 1.074 119 A HN -0.658 7.296 8.150 -0.033 0.176 0.497 120 P HA 0.157 4.546 4.420 -0.051 0.000 0.213 120 P C -2.640 174.622 177.300 -0.063 0.000 1.861 120 P CA -0.541 62.516 63.100 -0.071 0.000 1.076 120 P CB -0.961 30.713 31.700 -0.043 0.000 1.867 121 A N 1.749 124.533 122.820 -0.060 0.000 2.312 121 A HA 0.709 5.078 4.320 -0.037 -0.071 0.310 121 A C -1.858 175.712 177.584 -0.023 0.000 1.139 121 A CA -2.295 49.717 52.037 -0.043 0.000 0.886 121 A CB 2.801 21.769 19.000 -0.052 0.000 1.350 121 A HN 0.599 8.591 8.150 -0.065 0.119 0.479 122 K N -0.077 120.317 120.400 -0.010 0.000 2.413 122 K HA 0.368 4.701 4.320 0.021 0.000 0.257 122 K C -1.208 175.410 176.600 0.030 0.000 0.946 122 K CA -1.318 54.978 56.287 0.014 0.000 0.823 122 K CB 1.943 34.453 32.500 0.016 0.000 1.109 122 K HN 0.421 8.548 8.250 -0.015 0.113 0.427 123 L N 6.230 127.492 121.223 0.065 0.000 2.290 123 L HA 0.166 4.619 4.340 0.188 0.000 0.284 123 L C -0.863 176.100 176.870 0.155 0.000 1.078 123 L CA -0.204 54.739 54.840 0.172 0.000 0.815 123 L CB 0.427 42.602 42.059 0.192 0.000 1.162 123 L HN 0.587 8.852 8.230 0.059 0.000 0.435 124 V N 3.961 123.901 119.914 0.044 0.000 2.482 124 V HA 0.168 4.369 4.120 -0.088 -0.134 0.295 124 V C -2.053 173.646 176.094 -0.659 0.000 1.026 124 V CA -1.224 60.969 62.300 -0.179 0.000 0.856 124 V CB 2.905 34.656 31.823 -0.121 0.000 1.001 124 V HN 0.862 9.118 8.190 0.111 0.000 0.424 125 E N 7.971 127.843 120.200 -0.547 0.000 2.316 125 E HA 0.096 3.660 4.350 -1.309 0.000 0.275 125 E C -1.718 174.699 176.600 -0.305 0.000 1.029 125 E CA -1.129 54.905 56.400 -0.611 0.000 0.871 125 E CB 1.121 30.737 29.700 -0.140 0.000 1.022 125 E HN 0.065 8.508 8.360 -0.239 -0.226 0.418 126 H N 8.351 127.206 119.070 -0.357 0.000 2.423 126 H HA 0.365 4.863 4.556 -0.307 -0.125 0.237 126 H C -1.350 173.646 175.328 -0.553 0.000 1.391 126 H CA -1.567 54.282 56.048 -0.332 0.000 1.453 126 H CB 0.466 30.065 29.762 -0.271 0.000 1.484 126 H HN -0.273 7.902 8.280 -0.174 0.000 0.505 127 T N 4.186 118.427 114.554 -0.522 0.000 2.723 127 T HA 0.064 3.273 4.350 -1.902 0.000 0.297 127 T C -0.179 174.177 174.700 -0.574 0.000 0.925 127 T CA -0.490 61.141 62.100 -0.782 0.000 1.030 127 T CB 0.503 69.239 68.868 -0.221 0.000 0.905 127 T HN -0.136 7.897 8.240 -0.346 0.000 0.502 128 E N 9.373 129.226 120.200 -0.579 0.000 2.424 128 E HA 0.025 4.213 4.350 -0.269 0.000 0.237 128 E C -1.151 175.369 176.600 -0.134 0.000 1.381 128 E CA -0.314 55.930 56.400 -0.260 0.000 1.587 128 E CB -1.117 28.515 29.700 -0.114 0.000 1.398 128 E HN 0.605 8.404 8.360 -0.936 0.000 0.439 129 N N -0.325 118.299 118.700 -0.126 0.000 3.366 129 N HA 0.062 4.792 4.740 -0.016 0.000 0.263 129 N C -1.281 174.223 175.510 -0.011 0.000 1.086 129 N CA 0.730 53.758 53.050 -0.035 0.000 1.261 129 N CB 2.070 40.559 38.487 0.003 0.000 1.115 129 N HN -0.278 7.863 8.380 -0.189 0.126 1.031 130 D N 0.875 121.274 120.400 -0.003 0.000 2.464 130 D HA 0.176 4.841 4.640 0.040 0.000 0.243 130 D C -1.166 175.166 176.300 0.052 0.000 1.104 130 D CA -1.649 52.374 54.000 0.038 0.000 0.883 130 D CB -0.832 40.002 40.800 0.057 0.000 1.050 130 D HN -0.483 7.877 8.370 -0.017 0.000 0.524 131 A N 4.128 126.981 122.820 0.055 0.000 2.797 131 A HA -0.039 4.334 4.320 -0.068 -0.094 0.296 131 A C -1.499 176.154 177.584 0.115 0.000 1.580 131 A CA -0.006 52.039 52.037 0.013 0.000 1.277 131 A CB -0.822 18.166 19.000 -0.020 0.000 1.101 131 A HN 0.564 8.764 8.150 0.084 0.000 0.562 132 Y N 4.945 125.221 120.300 -0.041 0.000 2.358 132 Y HA 0.089 4.666 4.550 -0.172 -0.131 0.324 132 Y C -1.521 174.411 175.900 0.053 0.000 1.123 132 Y CA 0.173 58.227 58.100 -0.077 0.000 1.067 132 Y CB 2.610 41.045 38.460 -0.041 0.000 1.230 132 Y HN -0.423 7.919 8.280 0.147 0.027 0.429 133 W N -1.153 119.906 121.300 -0.402 0.000 1.635 133 W HA -0.409 4.236 4.660 -0.319 -0.176 0.241 133 W C -1.540 174.900 176.519 -0.132 0.000 0.979 133 W CA 0.507 57.691 57.345 -0.268 0.000 0.421 133 W CB -0.957 28.387 29.460 -0.192 0.000 1.984 133 W HN -0.013 7.623 8.180 -0.906 0.000 1.327 134 G N -4.251 104.582 108.800 0.055 0.000 2.662 134 G HA2 0.243 4.344 3.960 -0.009 0.000 0.302 134 G HA3 0.243 4.198 3.960 -0.009 0.000 0.302 134 G C -1.879 172.937 174.900 -0.139 0.000 1.389 134 G CA -0.597 44.490 45.100 -0.022 0.000 0.998 134 G HN -0.866 7.288 8.290 0.010 0.143 0.502 135 D N 3.915 124.201 120.400 -0.190 0.000 2.392 135 D HA -0.173 4.333 4.640 -0.242 -0.012 0.228 135 D C 0.420 176.452 176.300 -0.447 0.000 1.003 135 D CA 0.552 54.393 54.000 -0.266 0.000 0.917 135 D CB 0.442 41.115 40.800 -0.213 0.000 0.890 135 D HN -0.309 8.190 8.370 -0.163 -0.227 0.532 136 G N -2.162 106.365 108.800 -0.454 0.000 2.645 136 G HA2 -0.426 3.438 3.960 -0.495 0.000 0.246 136 G HA3 -0.426 3.164 3.960 -0.617 0.000 0.246 136 G C 0.538 174.891 174.900 -0.911 0.000 1.322 136 G CA 0.124 44.866 45.100 -0.597 0.000 0.898 136 G HN -0.813 7.167 8.290 -0.338 0.107 0.573 137 G N -1.038 107.295 108.800 -0.777 0.000 2.683 137 G HA2 -0.069 2.936 3.960 -1.591 0.000 0.213 137 G HA3 -0.069 4.211 3.960 -0.371 -0.542 0.213 137 G C 0.010 174.747 174.900 -0.270 0.000 1.142 137 G CA 1.177 45.848 45.100 -0.714 0.000 0.793 137 G HN 0.534 8.525 8.290 -0.498 0.000 0.534 138 H N -2.298 116.649 119.070 -0.205 0.000 2.595 138 H HA 0.227 4.736 4.556 -0.078 0.000 0.265 138 H C 0.621 175.891 175.328 -0.097 0.000 0.953 138 H CA -1.279 54.703 56.048 -0.111 0.000 1.197 138 H CB 0.245 29.953 29.762 -0.090 0.000 1.438 138 H HN -0.414 7.411 8.280 -0.685 0.043 0.531 139 G N 0.782 109.341 108.800 -0.402 0.000 2.638 139 G HA2 -0.396 3.623 3.960 -0.253 0.000 0.269 139 G HA3 -0.396 3.495 3.960 -0.114 0.000 0.269 139 G C -1.081 173.718 174.900 -0.168 0.000 1.141 139 G CA -0.322 44.640 45.100 -0.230 0.000 1.081 139 G HN -0.414 7.459 8.290 -0.695 0.000 0.527 140 K N 1.032 121.249 120.400 -0.304 0.000 2.642 140 K HA 0.066 4.326 4.320 -0.100 0.000 0.229 140 K C -1.812 174.708 176.600 -0.133 0.000 1.576 140 K CA 0.042 56.264 56.287 -0.108 0.000 0.768 140 K CB -0.142 32.425 32.500 0.111 0.000 1.363 140 K HN 0.025 7.848 8.250 -0.545 0.101 0.443 141 G N -1.281 107.394 108.800 -0.208 0.000 3.274 141 G HA2 0.270 4.308 3.960 -0.097 0.000 0.250 141 G HA3 0.270 4.198 3.960 -0.223 -0.102 0.250 141 G C -1.157 173.620 174.900 -0.205 0.000 1.024 141 G CA -0.462 44.530 45.100 -0.179 0.000 0.840 141 G HN 0.486 9.063 8.290 -0.213 -0.415 0.522 142 K N -3.273 116.997 120.400 -0.217 0.000 3.239 142 K HA -0.550 3.627 4.320 -0.238 0.000 0.270 142 K C -1.021 175.451 176.600 -0.212 0.000 1.049 142 K CA 0.608 56.716 56.287 -0.297 0.000 0.769 142 K CB -2.829 29.338 32.500 -0.555 0.000 1.305 142 K HN -0.677 7.569 8.250 -0.177 -0.102 0.469 143 N N -1.850 116.787 118.700 -0.105 0.000 2.696 143 N HA -0.377 4.537 4.740 0.015 -0.164 0.196 143 N C 1.371 176.950 175.510 0.114 0.000 1.220 143 N CA 1.067 54.115 53.050 -0.004 0.000 0.940 143 N CB 0.130 38.595 38.487 -0.037 0.000 0.999 143 N HN -0.277 8.177 8.380 -0.127 -0.150 0.447 144 R N -1.846 118.728 120.500 0.124 0.000 2.316 144 R HA -0.361 4.144 4.340 0.275 0.000 0.232 144 R C 0.969 177.515 176.300 0.411 0.000 1.137 144 R CA 2.422 58.689 56.100 0.280 0.000 1.012 144 R CB -0.738 29.698 30.300 0.227 0.000 0.859 144 R HN 0.065 8.186 8.270 -0.006 0.145 0.474 145 L N 0.151 121.645 121.223 0.451 0.000 2.017 145 L HA -0.237 4.115 4.340 0.019 0.000 0.208 145 L C 1.238 178.195 176.870 0.145 0.000 1.073 145 L CA 3.502 58.465 54.840 0.205 0.000 0.745 145 L CB -0.697 41.470 42.059 0.180 0.000 0.894 145 L HN -0.658 7.813 8.230 0.498 0.058 0.432 146 G N -3.117 105.798 108.800 0.192 0.000 2.432 146 G HA2 -0.375 3.706 3.960 0.202 0.000 0.219 146 G HA3 -0.375 3.843 3.960 0.195 -0.142 0.219 146 G C 0.754 175.737 174.900 0.138 0.000 1.135 146 G CA 2.103 47.313 45.100 0.184 0.000 0.767 146 G HN -0.100 8.311 8.290 0.201 0.000 0.550 147 Y N 3.501 123.833 120.300 0.053 0.000 2.200 147 Y HA -0.274 4.284 4.550 0.013 0.000 0.290 147 Y C 1.089 176.995 175.900 0.009 0.000 1.137 147 Y CA 1.942 60.058 58.100 0.027 0.000 1.163 147 Y CB 0.061 38.540 38.460 0.031 0.000 0.988 147 Y HN -0.769 7.571 8.280 0.289 0.113 0.518 148 L N -1.586 119.597 121.223 -0.067 0.000 2.079 148 L HA -0.533 3.653 4.340 -0.257 0.000 0.210 148 L C 2.132 178.867 176.870 -0.225 0.000 1.081 148 L CA 3.236 57.975 54.840 -0.169 0.000 0.752 148 L CB -0.558 41.455 42.059 -0.078 0.000 0.896 148 L HN 0.541 8.736 8.230 0.133 0.116 0.433 149 L N -2.604 118.516 121.223 -0.172 0.000 2.083 149 L HA -0.491 3.652 4.340 -0.329 0.000 0.209 149 L C 2.259 178.976 176.870 -0.255 0.000 1.083 149 L CA 3.033 57.729 54.840 -0.241 0.000 0.752 149 L CB -0.605 41.365 42.059 -0.149 0.000 0.899 149 L HN -0.277 7.814 8.230 -0.084 0.089 0.433 150 M N -1.061 118.402 119.600 -0.228 0.000 2.077 150 M HA -0.491 3.896 4.480 -0.155 0.000 0.261 150 M C 2.249 178.379 176.300 -0.283 0.000 1.070 150 M CA 4.457 59.626 55.300 -0.218 0.000 1.125 150 M CB -0.214 32.285 32.600 -0.168 0.000 1.339 150 M HN -0.240 7.825 8.290 -0.199 0.105 0.409 151 E N 0.006 119.936 120.200 -0.450 0.000 2.106 151 E HA -0.281 3.893 4.350 -0.293 0.000 0.192 151 E C 2.633 179.093 176.600 -0.232 0.000 0.984 151 E CA 2.833 59.007 56.400 -0.376 0.000 0.806 151 E CB 0.275 29.659 29.700 -0.527 0.000 0.750 151 E HN -0.029 7.961 8.360 -0.616 0.000 0.458 152 L N -0.079 121.004 121.223 -0.234 0.000 2.046 152 L HA -0.336 3.920 4.340 -0.140 0.000 0.208 152 L C 1.235 178.003 176.870 -0.169 0.000 1.077 152 L CA 3.128 57.859 54.840 -0.182 0.000 0.747 152 L CB -0.154 41.782 42.059 -0.206 0.000 0.896 152 L HN 0.244 8.196 8.230 -0.278 0.112 0.432 153 R N -1.147 119.233 120.500 -0.200 0.000 2.091 153 R HA -0.514 3.732 4.340 -0.156 0.000 0.238 153 R C 2.042 178.279 176.300 -0.105 0.000 1.136 153 R CA 3.912 59.918 56.100 -0.157 0.000 0.959 153 R CB -0.386 29.821 30.300 -0.155 0.000 0.856 153 R HN -0.083 7.977 8.270 -0.237 0.068 0.437 154 E N -1.237 118.898 120.200 -0.108 0.000 2.150 154 E HA -0.310 4.004 4.350 -0.061 0.000 0.193 154 E C 2.399 178.959 176.600 -0.067 0.000 0.985 154 E CA 2.925 59.279 56.400 -0.077 0.000 0.814 154 E CB -0.348 29.306 29.700 -0.077 0.000 0.752 154 E HN -0.404 7.773 8.360 -0.138 0.100 0.466 155 Q N -0.744 119.011 119.800 -0.076 0.000 2.079 155 Q HA -0.280 4.029 4.340 -0.051 0.000 0.200 155 Q C 2.858 178.828 176.000 -0.051 0.000 0.974 155 Q CA 3.106 58.873 55.803 -0.059 0.000 0.840 155 Q CB 0.096 28.799 28.738 -0.060 0.000 0.898 155 Q HN -0.421 7.703 8.270 -0.097 0.088 0.430 156 L N -1.914 119.275 121.223 -0.055 0.000 2.201 156 L HA -0.287 4.035 4.340 -0.030 0.000 0.212 156 L C 2.218 179.068 176.870 -0.034 0.000 1.105 156 L CA 2.492 57.309 54.840 -0.039 0.000 0.775 156 L CB -0.684 41.350 42.059 -0.041 0.000 0.913 156 L HN 0.123 8.235 8.230 -0.072 0.074 0.440 157 A N 0.143 122.939 122.820 -0.040 0.000 1.898 157 A HA -0.274 4.034 4.320 -0.019 0.000 0.216 157 A C 1.937 179.489 177.584 -0.053 0.000 1.181 157 A CA 3.110 55.126 52.037 -0.034 0.000 0.620 157 A CB -0.952 18.030 19.000 -0.029 0.000 0.819 157 A HN 0.005 8.002 8.150 -0.050 0.123 0.442 158 I N -1.424 119.112 120.570 -0.056 0.000 2.179 158 I HA -0.616 3.508 4.170 -0.077 0.000 0.242 158 I C 1.731 177.800 176.117 -0.080 0.000 1.088 158 I CA 4.149 65.409 61.300 -0.067 0.000 1.357 158 I CB -0.311 37.658 38.000 -0.052 0.000 1.051 158 I HN -0.128 7.969 8.210 -0.050 0.083 0.409 159 E N -1.240 118.925 120.200 -0.058 0.000 2.110 159 E HA -0.330 3.989 4.350 -0.051 0.000 0.193 159 E C 2.737 179.298 176.600 -0.065 0.000 0.988 159 E CA 3.121 59.492 56.400 -0.050 0.000 0.804 159 E CB -0.334 29.351 29.700 -0.025 0.000 0.745 159 E HN -0.453 7.878 8.360 -0.048 0.000 0.458 160 K N -0.025 120.339 120.400 -0.061 0.000 2.155 160 K HA -0.210 4.107 4.320 -0.004 0.000 0.203 160 K C 2.466 178.928 176.600 -0.231 0.000 1.052 160 K CA 2.518 58.775 56.287 -0.049 0.000 0.948 160 K CB -0.199 32.308 32.500 0.012 0.000 0.728 160 K HN -0.318 7.809 8.250 -0.049 0.094 0.448 161 L N -2.764 118.278 121.223 -0.301 0.000 2.456 161 L HA -0.161 3.609 4.340 -0.950 0.000 0.224 161 L C 0.433 176.940 176.870 -0.604 0.000 1.148 161 L CA 1.729 56.231 54.840 -0.564 0.000 0.825 161 L CB -0.194 41.711 42.059 -0.258 0.000 0.937 161 L HN 0.191 8.100 8.230 -0.176 0.215 0.450 162 E N -3.684 116.313 120.200 -0.339 0.000 2.463 162 E HA -0.093 4.152 4.350 -0.175 0.000 0.191 162 E C -0.278 176.241 176.600 -0.135 0.000 1.083 162 E CA -0.815 55.469 56.400 -0.192 0.000 0.872 162 E CB -0.663 28.979 29.700 -0.096 0.000 0.966 162 E HN -0.813 7.208 8.360 -0.250 0.188 0.491 163 H N -0.487 118.533 119.070 -0.084 0.000 3.248 163 H HA -0.203 4.146 4.556 -0.345 0.000 0.258 163 H C -0.214 174.984 175.328 -0.217 0.000 0.923 163 H CA 0.116 56.025 56.048 -0.232 0.000 1.416 163 H CB -1.599 28.067 29.762 -0.159 0.000 1.523 163 H HN -0.535 7.179 8.280 -0.608 0.200 0.528 164 H N 5.884 124.780 119.070 -0.291 0.000 2.895 164 H HA 0.084 4.544 4.556 -0.160 0.000 0.282 164 H C -1.972 173.277 175.328 -0.132 0.000 1.338 164 H CA -0.453 55.487 56.048 -0.180 0.000 1.595 164 H CB 0.263 29.983 29.762 -0.071 0.000 1.771 164 H HN 0.696 8.810 8.280 -0.276 0.000 0.573 165 H N 3.314 122.264 119.070 -0.199 0.000 2.974 165 H HA 0.144 4.650 4.556 -0.083 0.000 0.366 165 H C -1.112 174.102 175.328 -0.190 0.000 1.155 165 H CA -1.716 54.269 56.048 -0.104 0.000 1.186 165 H CB 1.431 31.247 29.762 0.090 0.000 1.799 165 H HN 0.344 8.465 8.280 -0.266 0.000 0.541 166 H N 3.897 122.972 119.070 0.009 0.000 3.198 166 H HA 0.023 4.518 4.556 -0.102 0.000 0.255 166 H C -0.731 174.410 175.328 -0.313 0.000 1.729 166 H CA 1.547 57.511 56.048 -0.139 0.000 1.495 166 H CB -0.968 28.684 29.762 -0.183 0.000 1.807 166 H HN 0.528 8.961 8.280 0.255 0.000 0.554 167 H N -0.207 118.881 119.070 0.030 0.000 2.404 167 H HA 0.089 4.650 4.556 0.009 0.000 0.162 167 H C -0.951 174.403 175.328 0.043 0.000 0.897 167 H CA 0.785 56.821 56.048 -0.020 0.000 0.739 167 H CB 3.344 33.016 29.762 -0.150 0.000 0.777 167 H HN 0.283 8.571 8.280 0.086 0.044 0.452 168 H N 0.000 119.110 119.070 0.067 0.000 2.539 168 H HA 0.000 4.572 4.556 0.026 0.000 0.296 168 H CA 0.000 56.081 56.048 0.054 0.000 1.023 168 H CB 0.000 29.781 29.762 0.032 0.000 1.292 168 H HN 0.000 8.417 8.280 0.228 0.000 0.496