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 2bgo_1_A DATA FIRST_RESID 8 DATA SEQUENCE SWTYTAASAS ITAPAQLVGN VGELQGAGSA VIWNVDVPVT GEYRINLTWS DATA SEQUENCE SPYSSKVNTL VMDGTALSYA FAEATVPVTY VQTKTLSAGN HSFGVRVGSS DATA SEQUENCE DWGYMNVHSL KLELLG 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 8 S HA 0.000 3.774 4.470 -1.160 0.000 0.327 8 S C 0.000 174.316 174.600 -0.474 0.000 1.055 8 S CA 0.000 57.760 58.200 -0.733 0.000 1.107 8 S CB 0.000 62.948 63.200 -0.420 0.000 0.593 9 W N 1.405 122.497 121.300 -0.347 0.000 2.936 9 W HA 0.367 4.863 4.660 -0.273 0.000 0.338 9 W C -1.097 175.159 176.519 -0.439 0.000 1.121 9 W CA -1.537 55.570 57.345 -0.397 0.000 1.209 9 W CB 1.083 30.222 29.460 -0.536 0.000 1.420 9 W HN -0.247 7.036 8.180 -1.494 0.000 0.516 10 T N 2.692 117.208 114.554 -0.064 0.000 2.891 10 T HA 0.167 4.451 4.350 -0.111 0.000 0.315 10 T C -0.867 173.852 174.700 0.032 0.000 1.054 10 T CA -0.592 61.479 62.100 -0.049 0.000 0.958 10 T CB -0.528 68.352 68.868 0.020 0.000 1.008 10 T HN 0.260 8.503 8.240 0.004 0.000 0.521 11 Y N 8.035 128.329 120.300 -0.009 0.000 2.680 11 Y HA -0.129 4.499 4.550 0.129 0.000 0.356 11 Y C 0.105 176.212 175.900 0.344 0.000 1.122 11 Y CA -1.408 56.697 58.100 0.008 0.000 1.509 11 Y CB -1.530 36.646 38.460 -0.473 0.000 1.245 11 Y HN -0.268 7.922 8.280 -0.150 0.000 0.513 12 T N 1.282 116.174 114.554 0.563 0.000 2.905 12 T HA -0.241 4.375 4.350 0.443 0.000 0.299 12 T C 0.866 175.991 174.700 0.709 0.000 1.024 12 T CA 0.407 62.816 62.100 0.514 0.000 1.151 12 T CB 0.252 69.295 68.868 0.292 0.000 0.987 12 T HN -0.175 8.329 8.240 0.441 0.000 0.535 13 A N 7.569 130.724 122.820 0.558 0.000 2.119 13 A HA -0.199 3.606 4.320 -0.858 0.000 0.217 13 A C 0.745 178.201 177.584 -0.213 0.000 1.153 13 A CA 2.406 54.395 52.037 -0.080 0.000 0.692 13 A CB -0.716 18.257 19.000 -0.045 0.000 0.799 13 A HN 0.343 8.807 8.150 0.522 0.000 0.458 14 A N -3.026 119.786 122.820 -0.015 0.000 2.015 14 A HA -0.185 4.090 4.320 -0.075 0.000 0.219 14 A C 0.868 178.420 177.584 -0.053 0.000 1.163 14 A CA 1.928 53.942 52.037 -0.038 0.000 0.646 14 A CB -0.509 18.499 19.000 0.013 0.000 0.806 14 A HN 0.167 8.327 8.150 0.096 0.047 0.448 15 S N -2.915 112.779 115.700 -0.009 0.000 2.561 15 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 15 S C -0.148 174.388 174.600 -0.106 0.000 0.977 15 S CA 1.184 59.385 58.200 0.001 0.000 0.926 15 S CB 0.264 63.533 63.200 0.116 0.000 0.769 15 S HN -0.546 7.778 8.310 0.066 0.026 0.533 16 A N 1.088 123.714 122.820 -0.322 0.000 2.301 16 A HA 0.122 4.272 4.320 -0.320 -0.022 0.287 16 A C -0.677 176.736 177.584 -0.285 0.000 1.274 16 A CA -0.831 50.922 52.037 -0.474 0.000 0.865 16 A CB 1.536 19.838 19.000 -1.163 0.000 1.324 16 A HN -0.623 7.106 8.150 -0.355 0.208 0.508 17 S N -0.457 115.093 115.700 -0.250 0.000 2.474 17 S HA 0.208 4.602 4.470 -0.127 0.000 0.320 17 S C -1.162 173.346 174.600 -0.153 0.000 1.067 17 S CA -1.004 57.105 58.200 -0.151 0.000 1.127 17 S CB -0.081 63.064 63.200 -0.092 0.000 0.971 17 S HN 0.389 8.411 8.310 -0.283 0.118 0.472 18 I N 8.041 128.530 120.570 -0.135 0.000 2.293 18 I HA -0.071 4.023 4.170 -0.126 0.000 0.299 18 I C -0.789 175.287 176.117 -0.069 0.000 1.153 18 I CA -0.601 60.634 61.300 -0.108 0.000 1.302 18 I CB -1.013 36.931 38.000 -0.093 0.000 1.460 18 I HN 0.528 8.663 8.210 -0.125 0.000 0.552 19 T N 10.533 125.052 114.554 -0.059 0.000 2.771 19 T HA 0.120 4.448 4.350 -0.037 0.000 0.291 19 T C -0.741 173.939 174.700 -0.033 0.000 0.954 19 T CA -0.684 61.393 62.100 -0.039 0.000 1.045 19 T CB 0.831 69.680 68.868 -0.031 0.000 0.917 19 T HN -0.383 7.817 8.240 -0.067 0.000 0.484 20 A N 7.944 130.748 122.820 -0.027 0.000 2.586 20 A HA -0.095 4.416 4.320 -0.026 -0.206 0.231 20 A C -0.131 177.437 177.584 -0.027 0.000 1.055 20 A CA -0.763 51.260 52.037 -0.024 0.000 0.756 20 A CB -0.645 18.346 19.000 -0.015 0.000 0.988 20 A HN 0.578 8.714 8.150 -0.025 0.000 0.509 21 P HA -0.042 4.365 4.420 -0.021 0.000 0.247 21 P C -1.348 175.925 177.300 -0.044 0.000 1.225 21 P CA -0.036 63.040 63.100 -0.041 0.000 0.768 21 P CB -0.475 31.185 31.700 -0.066 0.000 1.020 22 A N 1.198 123.991 122.820 -0.045 0.000 2.531 22 A HA -0.128 4.341 4.320 -0.038 -0.172 0.236 22 A C -1.027 176.540 177.584 -0.028 0.000 1.062 22 A CA 0.312 52.325 52.037 -0.038 0.000 0.760 22 A CB 0.961 19.935 19.000 -0.043 0.000 0.995 22 A HN -0.088 7.852 8.150 -0.043 0.185 0.501 23 Q N 1.246 121.035 119.800 -0.018 0.000 2.263 23 Q HA 0.322 4.650 4.340 -0.020 0.000 0.266 23 Q C -2.304 173.689 176.000 -0.013 0.000 1.002 23 Q CA -1.407 54.388 55.803 -0.013 0.000 0.790 23 Q CB 2.826 31.566 28.738 0.003 0.000 1.272 23 Q HN -0.005 8.258 8.270 -0.012 0.000 0.435 24 L N 6.297 127.504 121.223 -0.026 0.000 2.385 24 L HA -0.003 4.460 4.340 -0.025 -0.137 0.281 24 L C -0.693 176.170 176.870 -0.013 0.000 1.106 24 L CA 0.119 54.943 54.840 -0.027 0.000 0.856 24 L CB -0.649 41.384 42.059 -0.043 0.000 1.186 24 L HN 0.413 8.624 8.230 -0.031 0.000 0.453 25 V N 1.689 121.598 119.914 -0.008 0.000 2.482 25 V HA 0.277 4.395 4.120 -0.005 0.000 0.295 25 V C 0.039 176.125 176.094 -0.014 0.000 1.026 25 V CA -1.855 60.442 62.300 -0.005 0.000 0.856 25 V CB 1.279 33.104 31.823 0.003 0.000 1.001 25 V HN 0.030 8.216 8.190 -0.007 0.000 0.424 26 G N 7.623 116.416 108.800 -0.011 0.000 2.246 26 G HA2 -0.436 3.510 3.960 -0.023 0.000 0.273 26 G HA3 -0.436 3.520 3.960 -0.008 0.000 0.273 26 G C -0.014 174.875 174.900 -0.019 0.000 1.055 26 G CA 0.032 45.122 45.100 -0.016 0.000 0.851 26 G HN 0.170 8.457 8.290 -0.006 0.000 0.500 27 N N -4.374 114.324 118.700 -0.003 0.000 2.776 27 N HA -0.359 4.396 4.740 0.025 0.000 0.250 27 N C -2.273 173.248 175.510 0.018 0.000 1.112 27 N CA 0.924 53.985 53.050 0.018 0.000 0.733 27 N CB 0.068 38.575 38.487 0.033 0.000 1.097 27 N HN 0.169 8.547 8.380 -0.003 0.000 0.558 28 V N -3.271 116.636 119.914 -0.012 0.000 2.419 28 V HA 0.179 4.324 4.120 0.041 0.000 0.287 28 V C -0.332 175.774 176.094 0.020 0.000 1.017 28 V CA -1.795 60.496 62.300 -0.015 0.000 0.844 28 V CB 1.071 32.801 31.823 -0.154 0.000 1.011 28 V HN -1.004 7.041 8.190 -0.017 0.135 0.429 29 G N 7.408 116.234 108.800 0.043 0.000 2.396 29 G HA2 0.080 4.003 3.960 -0.062 0.000 0.292 29 G HA3 0.080 4.029 3.960 -0.018 0.000 0.292 29 G C -1.713 173.225 174.900 0.064 0.000 1.106 29 G CA -0.446 44.656 45.100 0.004 0.000 1.055 29 G HN 0.099 8.440 8.290 0.084 0.000 0.424 30 E N 7.014 127.245 120.200 0.053 0.000 2.113 30 E HA 0.371 4.940 4.350 0.117 -0.149 0.273 30 E C -0.710 175.915 176.600 0.040 0.000 0.924 30 E CA -1.837 54.611 56.400 0.080 0.000 0.764 30 E CB 1.394 31.150 29.700 0.093 0.000 1.104 30 E HN -0.221 8.156 8.360 0.029 0.000 0.406 31 L N 4.409 125.652 121.223 0.033 0.000 2.418 31 L HA 0.028 4.339 4.340 -0.048 0.000 0.265 31 L C -0.510 176.275 176.870 -0.141 0.000 1.143 31 L CA -0.155 54.663 54.840 -0.036 0.000 0.809 31 L CB 1.001 43.053 42.059 -0.011 0.000 1.124 31 L HN 0.031 8.301 8.230 0.067 0.000 0.456 32 Q N 0.513 120.101 119.800 -0.353 0.000 3.021 32 Q HA 0.102 3.612 4.340 -1.385 0.000 0.234 32 Q C -0.920 174.225 176.000 -1.425 0.000 0.930 32 Q CA -0.799 54.389 55.803 -1.025 0.000 0.714 32 Q CB 2.153 30.688 28.738 -0.339 0.000 1.325 32 Q HN -0.249 7.868 8.270 -0.255 0.000 0.473 33 G N 1.242 109.161 108.800 -1.469 0.000 2.712 33 G HA2 -0.268 3.593 3.960 -0.164 0.000 0.686 33 G HA3 -0.268 3.965 3.960 0.281 -0.105 0.686 33 G C -1.783 173.105 174.900 -0.020 0.000 1.321 33 G CA -0.369 44.548 45.100 -0.305 0.000 0.813 33 G HN 0.228 7.638 8.290 -1.293 0.104 0.599 34 A N 0.846 123.770 122.820 0.173 0.000 2.577 34 A HA -0.466 3.973 4.320 0.142 -0.034 0.233 34 A C 1.281 178.890 177.584 0.043 0.000 1.076 34 A CA 1.444 53.562 52.037 0.135 0.000 0.767 34 A CB 0.126 19.228 19.000 0.169 0.000 1.017 34 A HN 0.154 8.470 8.150 0.277 0.000 0.511 35 G N 0.507 109.327 108.800 0.033 0.000 2.254 35 G HA2 -0.357 3.606 3.960 0.005 0.000 0.225 35 G HA3 -0.357 3.611 3.960 0.014 0.000 0.225 35 G C -0.351 174.547 174.900 -0.004 0.000 1.003 35 G CA -0.172 44.934 45.100 0.010 0.000 0.622 35 G HN 0.842 9.090 8.290 0.045 0.069 0.507 36 S N 3.120 118.811 115.700 -0.014 0.000 2.601 36 S HA 0.142 4.870 4.470 -0.026 -0.273 0.271 36 S C -1.531 173.066 174.600 -0.004 0.000 1.305 36 S CA 0.059 58.245 58.200 -0.023 0.000 1.022 36 S CB 1.392 64.564 63.200 -0.047 0.000 0.940 36 S HN -0.791 7.427 8.310 -0.012 0.085 0.525 37 A N 1.913 124.727 122.820 -0.009 0.000 2.604 37 A HA 0.662 5.199 4.320 0.024 -0.203 0.285 37 A C -1.411 176.160 177.584 -0.022 0.000 1.095 37 A CA -0.241 51.797 52.037 0.002 0.000 0.842 37 A CB 2.212 21.214 19.000 0.003 0.000 1.385 37 A HN -0.008 8.129 8.150 -0.023 0.000 0.404 38 V N 3.398 123.304 119.914 -0.014 0.000 2.276 38 V HA 0.224 4.423 4.120 -0.177 -0.185 0.249 38 V C -0.935 175.109 176.094 -0.083 0.000 1.160 38 V CA -2.224 60.007 62.300 -0.117 0.000 1.042 38 V CB -1.300 30.442 31.823 -0.134 0.000 1.224 38 V HN 0.876 9.007 8.190 0.035 0.080 0.496 39 I N 6.239 126.754 120.570 -0.093 0.000 2.342 39 I HA 0.092 4.428 4.170 0.146 -0.079 0.291 39 I C -0.940 175.159 176.117 -0.030 0.000 1.010 39 I CA -1.572 59.738 61.300 0.018 0.000 1.308 39 I CB -0.270 37.740 38.000 0.017 0.000 1.400 39 I HN -0.197 7.943 8.210 -0.116 0.000 0.488 40 W N 7.585 128.935 121.300 0.083 0.000 2.391 40 W HA 0.165 4.834 4.660 0.015 0.000 0.311 40 W C -1.991 174.540 176.519 0.021 0.000 1.087 40 W CA -0.235 57.136 57.345 0.043 0.000 1.209 40 W CB 3.169 32.665 29.460 0.059 0.000 1.273 40 W HN 0.871 9.282 8.180 0.470 0.051 0.482 41 N N 4.754 123.554 118.700 0.167 0.000 2.469 41 N HA 0.112 4.921 4.740 0.114 0.000 0.253 41 N C -1.207 174.323 175.510 0.034 0.000 0.970 41 N CA -0.362 52.743 53.050 0.092 0.000 0.940 41 N CB 1.045 39.557 38.487 0.043 0.000 1.128 41 N HN 0.368 8.822 8.380 0.123 0.000 0.503 42 V N 0.194 120.139 119.914 0.051 0.000 3.188 42 V HA 0.327 4.430 4.120 -0.027 0.000 0.305 42 V C -2.426 173.741 176.094 0.122 0.000 1.232 42 V CA -2.361 59.937 62.300 -0.004 0.000 1.043 42 V CB 3.473 35.121 31.823 -0.291 0.000 1.068 42 V HN -0.162 8.107 8.190 0.131 0.000 0.439 43 D N 1.900 122.363 120.400 0.106 0.000 2.344 43 D HA 0.078 4.813 4.640 0.157 0.000 0.239 43 D C -0.878 175.518 176.300 0.160 0.000 1.064 43 D CA -1.389 52.688 54.000 0.129 0.000 0.829 43 D CB 1.027 41.872 40.800 0.074 0.000 1.129 43 D HN -0.024 8.385 8.370 0.063 0.000 0.506 44 V N -1.104 118.939 119.914 0.215 0.000 2.509 44 V HA 0.061 4.403 4.120 0.370 0.000 0.297 44 V C 0.375 176.578 176.094 0.181 0.000 1.014 44 V CA -2.732 59.716 62.300 0.246 0.000 1.127 44 V CB -1.320 30.564 31.823 0.103 0.000 0.925 44 V HN 0.139 8.464 8.190 0.225 0.000 0.480 45 P HA -0.066 4.371 4.420 0.027 0.000 0.210 45 P C -0.224 177.161 177.300 0.142 0.000 1.191 45 P CA 1.733 64.886 63.100 0.089 0.000 0.917 45 P CB 0.507 32.206 31.700 -0.001 0.000 0.778 46 V N -5.913 114.154 119.914 0.255 0.000 3.139 46 V HA 0.338 4.536 4.120 0.129 0.000 0.310 46 V C -0.908 175.301 176.094 0.192 0.000 1.260 46 V CA -2.817 59.606 62.300 0.204 0.000 1.064 46 V CB 0.416 32.350 31.823 0.185 0.000 1.160 46 V HN -0.542 7.892 8.190 0.406 0.000 0.470 47 T N 2.355 116.971 114.554 0.103 0.000 3.005 47 T HA 0.196 4.502 4.350 -0.073 0.000 0.323 47 T C -0.706 173.998 174.700 0.007 0.000 1.131 47 T CA -0.237 61.867 62.100 0.006 0.000 0.977 47 T CB -0.930 67.944 68.868 0.010 0.000 1.055 47 T HN 0.127 8.429 8.240 0.103 0.000 0.562 48 G N 3.739 112.467 108.800 -0.120 0.000 2.660 48 G HA2 0.074 4.269 3.960 0.268 0.000 0.290 48 G HA3 0.074 4.034 3.960 0.001 0.000 0.290 48 G C -3.206 171.534 174.900 -0.266 0.000 1.432 48 G CA -0.130 44.964 45.100 -0.011 0.000 0.807 48 G HN -0.605 7.443 8.290 -0.404 0.000 0.485 49 E N 1.002 121.192 120.200 -0.017 0.000 2.104 49 E HA -0.036 4.315 4.350 -0.133 -0.081 0.278 49 E C -1.284 175.451 176.600 0.226 0.000 1.127 49 E CA 0.085 56.479 56.400 -0.010 0.000 0.897 49 E CB 0.504 30.212 29.700 0.014 0.000 1.043 49 E HN 0.186 8.470 8.360 0.051 0.107 0.410 50 Y N 6.162 126.460 120.300 -0.003 0.000 2.353 50 Y HA 0.567 5.227 4.550 -0.089 -0.163 0.340 50 Y C 0.293 176.162 175.900 -0.052 0.000 0.972 50 Y CA -3.847 54.228 58.100 -0.041 0.000 1.157 50 Y CB 0.668 39.133 38.460 0.008 0.000 1.157 50 Y HN -0.310 7.995 8.280 -0.105 -0.088 0.495 51 R N 2.306 122.831 120.500 0.041 0.000 2.298 51 R HA 0.227 4.665 4.340 -0.008 -0.103 0.310 51 R C -0.646 175.606 176.300 -0.079 0.000 1.068 51 R CA -0.614 55.465 56.100 -0.035 0.000 0.957 51 R CB 0.606 30.857 30.300 -0.082 0.000 1.003 51 R HN 0.119 8.391 8.270 0.002 0.000 0.454 52 I N 4.236 124.779 120.570 -0.045 0.000 2.436 52 I HA 0.022 4.143 4.170 -0.082 0.000 0.289 52 I C -0.907 175.168 176.117 -0.069 0.000 1.083 52 I CA -2.411 58.868 61.300 -0.035 0.000 1.372 52 I CB -1.684 36.373 38.000 0.095 0.000 1.408 52 I HN 1.107 9.217 8.210 -0.020 0.089 0.516 53 N N 8.926 127.582 118.700 -0.073 0.000 2.483 53 N HA 0.448 5.380 4.740 0.000 -0.191 0.267 53 N C -1.930 173.628 175.510 0.080 0.000 0.998 53 N CA -1.038 52.001 53.050 -0.018 0.000 0.918 53 N CB 2.357 40.789 38.487 -0.093 0.000 1.215 53 N HN 0.283 8.585 8.380 -0.130 0.000 0.500 54 L N 4.723 126.118 121.223 0.288 0.000 2.264 54 L HA 0.256 4.701 4.340 0.176 0.000 0.289 54 L C -0.319 176.801 176.870 0.416 0.000 1.044 54 L CA -0.860 54.175 54.840 0.325 0.000 0.807 54 L CB 2.049 44.351 42.059 0.405 0.000 1.192 54 L HN -0.022 8.414 8.230 0.436 0.055 0.425 55 T N 8.086 122.807 114.554 0.279 0.000 2.728 55 T HA 0.603 5.309 4.350 0.169 -0.255 0.296 55 T C -0.666 174.184 174.700 0.250 0.000 0.940 55 T CA -0.707 61.512 62.100 0.198 0.000 1.013 55 T CB -0.379 68.540 68.868 0.086 0.000 0.912 55 T HN -0.182 8.176 8.240 0.197 0.000 0.484 56 W N 3.927 125.145 121.300 -0.137 0.000 3.042 56 W HA 0.755 5.475 4.660 -0.143 -0.146 0.342 56 W C -2.758 173.602 176.519 -0.265 0.000 1.240 56 W CA -2.249 54.976 57.345 -0.199 0.000 1.166 56 W CB 2.834 32.141 29.460 -0.255 0.000 1.469 56 W HN 0.028 8.196 8.180 -0.020 0.000 0.579 57 S N 0.589 116.172 115.700 -0.195 0.000 2.461 57 S HA 0.201 4.294 4.470 -0.629 0.000 0.216 57 S C -1.587 172.963 174.600 -0.083 0.000 1.201 57 S CA -0.208 57.800 58.200 -0.319 0.000 1.171 57 S CB 1.397 64.481 63.200 -0.193 0.000 1.169 57 S HN -0.207 8.176 8.310 0.122 0.000 0.456 58 S N 4.096 119.724 115.700 -0.119 0.000 2.252 58 S HA 0.312 4.863 4.470 0.136 0.000 0.187 58 S C -2.474 172.180 174.600 0.089 0.000 1.587 58 S CA -2.869 55.418 58.200 0.145 0.000 1.215 58 S CB 1.118 64.576 63.200 0.430 0.000 1.085 58 S HN 0.050 8.032 8.310 -0.547 0.000 0.466 59 P HA 0.133 4.654 4.420 -0.036 -0.122 0.263 59 P C -1.522 175.771 177.300 -0.011 0.000 1.345 59 P CA 0.542 63.623 63.100 -0.033 0.000 1.119 59 P CB -0.653 30.997 31.700 -0.083 0.000 1.363 60 Y N 3.014 123.350 120.300 0.059 0.000 3.261 60 Y HA 0.128 4.715 4.550 0.062 0.000 0.157 60 Y C -0.444 175.502 175.900 0.077 0.000 0.889 60 Y CA 0.381 58.529 58.100 0.080 0.000 1.869 60 Y CB 2.693 41.228 38.460 0.124 0.000 1.379 60 Y HN -0.064 8.339 8.280 0.206 0.000 0.306 61 S N -4.176 111.716 115.700 0.320 0.000 6.541 61 S HA -0.073 4.735 4.470 0.161 -0.241 0.087 61 S C -2.292 172.402 174.600 0.158 0.000 1.262 61 S CA 0.501 58.817 58.200 0.192 0.000 1.323 61 S CB 0.842 64.140 63.200 0.164 0.000 1.739 61 S HN 0.041 8.565 8.310 0.355 0.000 0.531 62 S N -0.187 115.582 115.700 0.114 0.000 2.582 62 S HA 0.276 5.092 4.470 0.109 -0.282 0.296 62 S C -1.654 172.902 174.600 -0.072 0.000 1.118 62 S CA 0.077 58.309 58.200 0.053 0.000 0.947 62 S CB 1.270 64.491 63.200 0.034 0.000 1.131 62 S HN -0.404 7.963 8.310 0.095 0.000 0.453 63 K N 4.789 125.081 120.400 -0.180 0.000 2.280 63 K HA 0.596 4.558 4.320 -0.595 0.000 0.234 63 K C -1.517 174.722 176.600 -0.602 0.000 1.028 63 K CA -2.339 53.629 56.287 -0.532 0.000 0.882 63 K CB 2.495 34.628 32.500 -0.610 0.000 1.194 63 K HN -0.241 7.959 8.250 -0.083 0.000 0.458 64 V N 0.795 120.171 119.914 -0.897 0.000 2.250 64 V HA 0.104 3.918 4.120 -0.510 0.000 0.268 64 V C -2.003 173.731 176.094 -0.600 0.000 1.043 64 V CA -0.590 61.334 62.300 -0.627 0.000 0.814 64 V CB -0.829 30.741 31.823 -0.422 0.000 1.072 64 V HN -0.101 7.177 8.190 -1.521 0.000 0.451 65 N N 5.895 124.210 118.700 -0.642 0.000 2.471 65 N HA 0.327 4.949 4.740 -0.333 -0.081 0.288 65 N C -1.600 173.685 175.510 -0.374 0.000 1.220 65 N CA -1.184 51.561 53.050 -0.508 0.000 0.893 65 N CB 4.201 42.313 38.487 -0.624 0.000 1.256 65 N HN -0.327 7.561 8.380 -0.820 0.000 0.534 66 T N 1.849 116.293 114.554 -0.184 0.000 2.833 66 T HA 0.294 4.738 4.350 -0.029 -0.112 0.297 66 T C -1.770 172.920 174.700 -0.017 0.000 1.015 66 T CA 0.146 62.208 62.100 -0.063 0.000 0.963 66 T CB 0.759 69.603 68.868 -0.040 0.000 0.955 66 T HN -0.052 8.097 8.240 -0.152 0.000 0.449 67 L N 8.823 130.047 121.223 0.001 0.000 2.360 67 L HA 0.196 4.561 4.340 0.042 0.000 0.276 67 L C -2.584 174.289 176.870 0.006 0.000 1.121 67 L CA -0.462 54.359 54.840 -0.032 0.000 0.845 67 L CB 1.442 43.306 42.059 -0.326 0.000 1.143 67 L HN 0.313 8.555 8.230 0.020 0.000 0.452 68 V N 8.807 128.773 119.914 0.087 0.000 2.320 68 V HA 0.432 4.789 4.120 0.053 -0.206 0.265 68 V C -1.265 174.937 176.094 0.180 0.000 1.048 68 V CA -0.321 62.039 62.300 0.101 0.000 0.865 68 V CB -0.001 31.885 31.823 0.104 0.000 1.043 68 V HN -0.297 7.968 8.190 0.125 0.000 0.474 69 M N 5.592 125.278 119.600 0.143 0.000 2.446 69 M HA 0.380 5.106 4.480 0.411 0.000 0.294 69 M C -1.231 175.038 176.300 -0.052 0.000 1.158 69 M CA -1.655 53.792 55.300 0.247 0.000 0.899 69 M CB 4.153 37.009 32.600 0.426 0.000 1.687 69 M HN 0.128 8.464 8.290 0.075 0.000 0.455 70 D N -2.286 117.772 120.400 -0.570 0.000 2.701 70 D HA -0.377 3.898 4.640 -0.639 -0.019 0.235 70 D C 0.822 176.983 176.300 -0.232 0.000 1.155 70 D CA 1.222 54.979 54.000 -0.406 0.000 0.649 70 D CB -2.293 38.511 40.800 0.007 0.000 1.050 70 D HN 0.426 7.905 8.370 -1.485 0.000 0.425 71 G N -2.581 106.081 108.800 -0.229 0.000 2.225 71 G HA2 -0.529 3.323 3.960 -0.179 0.000 0.267 71 G HA3 -0.529 3.359 3.960 -0.119 0.000 0.267 71 G C -1.008 173.839 174.900 -0.089 0.000 1.024 71 G CA 0.904 45.915 45.100 -0.149 0.000 0.784 71 G HN 0.299 8.412 8.290 -0.273 0.013 0.507 72 T N 2.258 116.777 114.554 -0.058 0.000 2.856 72 T HA 0.173 4.502 4.350 -0.035 0.000 0.283 72 T C -1.823 172.868 174.700 -0.015 0.000 1.008 72 T CA -1.046 61.036 62.100 -0.029 0.000 0.997 72 T CB 2.316 71.176 68.868 -0.013 0.000 0.992 72 T HN -0.287 7.755 8.240 -0.060 0.162 0.454 73 A N 6.270 129.080 122.820 -0.017 0.000 3.095 73 A HA 0.441 4.755 4.320 -0.009 0.000 0.301 73 A C -0.906 176.665 177.584 -0.021 0.000 1.432 73 A CA -1.242 50.786 52.037 -0.015 0.000 1.140 73 A CB -0.602 18.390 19.000 -0.013 0.000 1.174 73 A HN 0.412 8.550 8.150 -0.020 0.000 0.546 74 L N -0.416 120.786 121.223 -0.035 0.000 2.407 74 L HA 0.271 4.592 4.340 -0.033 0.000 0.282 74 L C -1.398 175.437 176.870 -0.057 0.000 1.110 74 L CA -0.321 54.484 54.840 -0.057 0.000 0.863 74 L CB -0.360 41.645 42.059 -0.089 0.000 1.207 74 L HN -0.519 7.652 8.230 -0.032 0.040 0.454 75 S N 4.797 120.490 115.700 -0.011 0.000 2.523 75 S HA 0.107 4.707 4.470 0.023 -0.117 0.275 75 S C -0.663 173.993 174.600 0.094 0.000 1.281 75 S CA -0.343 57.869 58.200 0.019 0.000 1.050 75 S CB 0.753 63.944 63.200 -0.016 0.000 0.937 75 S HN 0.020 8.322 8.310 -0.013 0.000 0.492 76 Y N 2.985 123.109 120.300 -0.293 0.000 2.604 76 Y HA 0.191 4.630 4.550 -0.184 0.000 0.331 76 Y C -2.711 172.942 175.900 -0.410 0.000 1.158 76 Y CA -2.419 55.502 58.100 -0.298 0.000 1.056 76 Y CB 1.153 39.430 38.460 -0.306 0.000 1.330 76 Y HN 0.266 8.581 8.280 0.058 0.000 0.457 77 A N 0.741 123.309 122.820 -0.420 0.000 2.302 77 A HA 0.341 4.466 4.320 -0.595 -0.161 0.295 77 A C -0.765 176.501 177.584 -0.531 0.000 1.235 77 A CA -1.454 50.295 52.037 -0.479 0.000 0.876 77 A CB 0.387 19.259 19.000 -0.213 0.000 1.133 77 A HN 0.275 8.326 8.150 -0.165 0.000 0.533 78 F N 5.170 124.686 119.950 -0.722 0.000 2.495 78 F HA -0.309 3.722 4.527 -0.826 0.000 0.339 78 F C -0.357 175.431 175.800 -0.019 0.000 1.226 78 F CA -0.585 57.011 58.000 -0.673 0.000 0.998 78 F CB -0.611 37.768 39.000 -1.034 0.000 1.180 78 F HN -0.214 7.630 8.300 -0.760 0.000 0.611 79 A N 5.306 128.354 122.820 0.381 0.000 2.561 79 A HA -0.203 4.248 4.320 0.218 0.000 0.234 79 A C -0.373 177.470 177.584 0.431 0.000 1.055 79 A CA 0.361 52.609 52.037 0.352 0.000 0.756 79 A CB 0.412 19.596 19.000 0.307 0.000 0.986 79 A HN -0.263 8.085 8.150 0.329 0.000 0.505 80 E N 4.921 125.270 120.200 0.247 0.000 3.111 80 E HA -0.384 4.082 4.350 0.214 0.012 0.230 80 E C -1.324 175.297 176.600 0.035 0.000 1.035 80 E CA 1.323 57.822 56.400 0.166 0.000 0.944 80 E CB -0.632 29.133 29.700 0.108 0.000 0.919 80 E HN -0.260 8.215 8.360 0.192 0.000 0.554 81 A N 5.664 128.399 122.820 -0.141 0.000 2.435 81 A HA 0.503 4.630 4.320 -0.322 0.000 0.296 81 A C -1.980 175.332 177.584 -0.453 0.000 1.147 81 A CA -1.371 50.358 52.037 -0.513 0.000 0.775 81 A CB 3.067 21.247 19.000 -1.367 0.000 1.340 81 A HN -0.165 7.974 8.150 -0.018 0.000 0.427 82 T N -2.785 111.512 114.554 -0.430 0.000 3.739 82 T HA -0.078 4.108 4.350 -0.273 0.000 0.306 82 T C -1.474 173.063 174.700 -0.273 0.000 0.912 82 T CA 0.903 62.833 62.100 -0.284 0.000 1.117 82 T CB 0.755 69.526 68.868 -0.161 0.000 1.129 82 T HN 0.215 8.182 8.240 -0.454 0.000 0.514 83 V N 3.384 123.148 119.914 -0.250 0.000 2.649 83 V HA 0.123 4.147 4.120 -0.160 0.000 0.292 83 V C -1.491 174.438 176.094 -0.275 0.000 1.055 83 V CA -2.453 59.726 62.300 -0.203 0.000 1.023 83 V CB -0.178 31.561 31.823 -0.141 0.000 0.992 83 V HN -0.473 7.574 8.190 -0.240 0.000 0.480 84 P HA -0.234 3.939 4.420 -0.412 0.000 0.191 84 P C -1.666 175.501 177.300 -0.222 0.000 0.942 84 P CA 0.510 63.447 63.100 -0.272 0.000 1.312 84 P CB -0.907 30.703 31.700 -0.150 0.000 1.452 85 V N 5.354 125.079 119.914 -0.314 0.000 2.407 85 V HA 0.051 4.100 4.120 -0.119 0.000 0.278 85 V C -0.525 175.570 176.094 0.001 0.000 1.037 85 V CA -1.708 60.476 62.300 -0.194 0.000 0.900 85 V CB 1.248 32.884 31.823 -0.312 0.000 0.983 85 V HN -0.364 7.532 8.190 -0.489 0.000 0.459 86 T N 9.462 124.059 114.554 0.071 0.000 2.910 86 T HA 0.163 4.766 4.350 0.220 -0.121 0.323 86 T C -0.727 174.107 174.700 0.223 0.000 1.091 86 T CA -1.622 60.567 62.100 0.147 0.000 0.960 86 T CB -1.102 67.786 68.868 0.033 0.000 1.024 86 T HN 0.418 8.671 8.240 0.021 0.000 0.509 87 Y N 8.617 129.088 120.300 0.284 0.000 2.784 87 Y HA -0.274 4.436 4.550 0.266 0.000 0.355 87 Y C -1.868 174.090 175.900 0.098 0.000 1.198 87 Y CA 0.186 58.444 58.100 0.265 0.000 1.588 87 Y CB -0.400 38.303 38.460 0.404 0.000 1.220 87 Y HN 0.511 9.085 8.280 0.650 0.096 0.517 88 V N 9.992 129.685 119.914 -0.369 0.000 2.470 88 V HA -0.044 4.163 4.120 -0.296 -0.265 0.276 88 V C -0.812 174.882 176.094 -0.668 0.000 1.040 88 V CA 0.593 62.652 62.300 -0.403 0.000 1.008 88 V CB -0.034 31.662 31.823 -0.212 0.000 0.990 88 V HN 0.052 8.130 8.190 -0.187 0.000 0.477 89 Q N 9.916 129.396 119.800 -0.533 0.000 2.294 89 Q HA 0.326 4.436 4.340 -0.382 0.000 0.264 89 Q C -1.490 174.415 176.000 -0.158 0.000 0.992 89 Q CA -1.875 53.692 55.803 -0.394 0.000 0.747 89 Q CB 3.643 32.169 28.738 -0.353 0.000 1.262 89 Q HN 0.892 8.829 8.270 -0.361 0.116 0.452 90 T N 4.411 118.897 114.554 -0.114 0.000 2.752 90 T HA -0.034 4.289 4.350 -0.045 0.000 0.295 90 T C -0.541 174.149 174.700 -0.016 0.000 0.923 90 T CA 0.339 62.406 62.100 -0.054 0.000 1.112 90 T CB 0.108 68.946 68.868 -0.050 0.000 0.884 90 T HN 0.265 8.426 8.240 -0.131 0.000 0.525 91 K N 8.430 128.841 120.400 0.018 0.000 2.507 91 K HA 0.264 4.596 4.320 0.020 0.000 0.252 91 K C -1.297 175.315 176.600 0.020 0.000 0.943 91 K CA -1.048 55.262 56.287 0.038 0.000 0.808 91 K CB 2.825 35.380 32.500 0.092 0.000 1.142 91 K HN -0.311 7.956 8.250 0.029 0.000 0.426 92 T N 6.505 121.052 114.554 -0.011 0.000 2.761 92 T HA -0.159 4.141 4.350 -0.084 0.000 0.287 92 T C -0.239 174.390 174.700 -0.119 0.000 0.931 92 T CA 1.323 63.384 62.100 -0.065 0.000 1.164 92 T CB -0.317 68.525 68.868 -0.044 0.000 0.876 92 T HN 0.168 8.407 8.240 -0.003 0.000 0.534 93 L N 6.304 127.333 121.223 -0.324 0.000 2.334 93 L HA 0.176 4.335 4.340 -0.303 0.000 0.277 93 L C -0.951 175.610 176.870 -0.515 0.000 1.075 93 L CA -0.473 54.060 54.840 -0.511 0.000 0.804 93 L CB 1.597 43.152 42.059 -0.839 0.000 1.174 93 L HN -0.287 7.777 8.230 -0.407 -0.078 0.438 94 S N 2.444 117.907 115.700 -0.395 0.000 2.664 94 S HA 0.142 4.513 4.470 -0.166 0.000 0.304 94 S C -1.718 172.809 174.600 -0.122 0.000 1.099 94 S CA -1.127 56.980 58.200 -0.154 0.000 1.003 94 S CB 2.838 66.072 63.200 0.056 0.000 1.092 94 S HN -0.003 7.966 8.310 -0.567 0.000 0.525 95 A N 0.045 122.859 122.820 -0.011 0.000 2.407 95 A HA -0.134 4.214 4.320 0.047 0.000 0.248 95 A C 0.143 177.783 177.584 0.093 0.000 1.082 95 A CA 0.763 52.826 52.037 0.044 0.000 0.785 95 A CB 0.791 19.820 19.000 0.048 0.000 1.020 95 A HN -0.027 8.120 8.150 -0.006 0.000 0.489 96 G N 3.915 112.780 108.800 0.107 0.000 2.145 96 G HA2 -0.216 3.816 3.960 0.120 0.000 0.203 96 G HA3 -0.216 3.793 3.960 0.081 0.000 0.203 96 G C -1.841 173.148 174.900 0.149 0.000 1.096 96 G CA -0.267 44.902 45.100 0.116 0.000 1.282 96 G HN 0.036 8.384 8.290 0.097 0.000 0.474 97 N N 3.645 122.461 118.700 0.195 0.000 2.397 97 N HA 0.135 4.985 4.740 0.183 0.000 0.291 97 N C -1.945 173.685 175.510 0.200 0.000 1.065 97 N CA -0.248 52.906 53.050 0.172 0.000 0.884 97 N CB 1.470 39.997 38.487 0.068 0.000 1.551 97 N HN 0.110 8.605 8.380 0.191 0.000 0.487 98 H N 3.453 122.516 119.070 -0.011 0.000 2.821 98 H HA 0.357 4.825 4.556 -0.148 0.000 0.373 98 H C -1.438 173.770 175.328 -0.200 0.000 1.165 98 H CA -1.112 54.851 56.048 -0.141 0.000 1.154 98 H CB 4.470 34.114 29.762 -0.197 0.000 1.765 98 H HN -0.054 8.385 8.280 0.265 0.000 0.549 99 S N 0.423 115.979 115.700 -0.240 0.000 2.451 99 S HA 0.192 4.647 4.470 -0.026 0.000 0.301 99 S C -1.829 172.577 174.600 -0.323 0.000 1.116 99 S CA -0.400 57.700 58.200 -0.166 0.000 1.093 99 S CB 1.517 64.658 63.200 -0.098 0.000 1.017 99 S HN 0.251 8.374 8.310 -0.311 0.000 0.482 100 F N 2.697 122.739 119.950 0.154 0.000 2.618 100 F HA 0.431 5.148 4.527 0.172 -0.087 0.332 100 F C 0.010 175.976 175.800 0.276 0.000 1.061 100 F CA -1.098 57.020 58.000 0.198 0.000 0.974 100 F CB 4.564 43.678 39.000 0.190 0.000 1.310 100 F HN 0.102 8.552 8.300 0.250 0.000 0.491 101 G N -1.706 107.440 108.800 0.576 0.000 2.350 101 G HA2 0.023 4.196 3.960 0.364 0.000 0.276 101 G HA3 0.023 4.567 3.960 0.895 -0.048 0.276 101 G C -2.703 172.447 174.900 0.416 0.000 1.313 101 G CA 0.625 46.054 45.100 0.549 0.000 0.903 101 G HN 0.303 8.948 8.290 0.591 0.000 0.490 102 V N -2.314 117.785 119.914 0.307 0.000 2.655 102 V HA 0.315 4.628 4.120 0.194 -0.077 0.301 102 V C -2.691 173.481 176.094 0.130 0.000 1.082 102 V CA -1.185 61.251 62.300 0.227 0.000 0.899 102 V CB 2.909 34.912 31.823 0.300 0.000 1.014 102 V HN 0.515 8.725 8.190 0.251 0.131 0.429 103 R N 6.692 127.242 120.500 0.084 0.000 2.670 103 R HA 0.648 5.147 4.340 0.045 -0.132 0.289 103 R C -2.233 174.083 176.300 0.026 0.000 0.965 103 R CA -2.252 53.876 56.100 0.047 0.000 0.899 103 R CB 3.369 33.689 30.300 0.034 0.000 1.173 103 R HN 0.131 8.449 8.270 0.079 0.000 0.456 104 V N 2.655 122.585 119.914 0.026 0.000 2.588 104 V HA 0.998 5.279 4.120 0.006 -0.157 0.304 104 V C -0.862 175.261 176.094 0.047 0.000 1.042 104 V CA -2.533 59.785 62.300 0.029 0.000 0.877 104 V CB 1.990 33.839 31.823 0.044 0.000 0.996 104 V HN 0.962 9.066 8.190 0.025 0.101 0.425 105 G N 4.766 113.605 108.800 0.066 0.000 2.827 105 G HA2 0.205 4.193 3.960 0.048 0.000 0.296 105 G HA3 0.205 4.288 3.960 0.068 -0.083 0.296 105 G C -1.811 173.158 174.900 0.115 0.000 1.362 105 G CA -0.455 44.688 45.100 0.073 0.000 0.809 105 G HN 0.352 8.536 8.290 0.058 0.140 0.522 106 S N -1.583 114.170 115.700 0.087 0.000 2.370 106 S HA -0.253 4.291 4.470 0.122 0.000 0.226 106 S C 1.969 176.633 174.600 0.107 0.000 1.033 106 S CA 2.673 60.931 58.200 0.096 0.000 1.011 106 S CB 0.372 63.604 63.200 0.054 0.000 0.852 106 S HN 0.054 8.400 8.310 0.060 0.000 0.457 107 S N -0.963 114.778 115.700 0.067 0.000 2.428 107 S HA -0.068 4.433 4.470 0.051 0.000 0.230 107 S C -0.418 174.203 174.600 0.036 0.000 1.014 107 S CA 1.569 59.797 58.200 0.047 0.000 0.957 107 S CB 0.467 63.680 63.200 0.022 0.000 0.784 107 S HN -0.315 8.018 8.310 0.053 0.008 0.499 108 D N 0.217 120.638 120.400 0.035 0.000 2.381 108 D HA 0.266 4.913 4.640 -0.087 -0.060 0.245 108 D C -1.415 174.882 176.300 -0.005 0.000 1.297 108 D CA -0.645 53.329 54.000 -0.044 0.000 0.931 108 D CB 0.030 40.774 40.800 -0.093 0.000 1.334 108 D HN -0.425 7.838 8.370 0.057 0.141 0.535 109 W N 2.186 123.468 121.300 -0.029 0.000 2.283 109 W HA 0.222 4.903 4.660 -0.013 -0.029 0.341 109 W C -2.629 173.896 176.519 0.010 0.000 1.206 109 W CA -0.245 57.097 57.345 -0.006 0.000 1.294 109 W CB 1.990 31.461 29.460 0.020 0.000 1.154 109 W HN -0.014 8.241 8.180 0.125 0.000 0.613 110 G N -1.810 107.184 108.800 0.323 0.000 2.682 110 G HA2 -0.044 4.198 3.960 -0.035 0.000 0.303 110 G HA3 -0.044 3.495 3.960 -0.701 0.000 0.303 110 G C -2.817 172.369 174.900 0.478 0.000 1.341 110 G CA -0.912 44.198 45.100 0.016 0.000 0.784 110 G HN -0.258 8.449 8.290 0.565 -0.079 0.497 111 Y N -2.686 117.749 120.300 0.226 0.000 2.549 111 Y HA 0.071 4.906 4.550 0.238 -0.142 0.292 111 Y C -2.322 173.693 175.900 0.193 0.000 1.113 111 Y CA 0.263 58.528 58.100 0.275 0.000 1.468 111 Y CB 0.939 39.651 38.460 0.420 0.000 1.170 111 Y HN 0.185 8.579 8.280 0.190 0.000 0.490 112 M N -3.352 116.364 119.600 0.194 0.000 3.079 112 M HA 0.600 5.226 4.480 0.243 0.000 0.277 112 M C -2.475 173.916 176.300 0.152 0.000 1.317 112 M CA -1.464 53.932 55.300 0.160 0.000 0.793 112 M CB 3.511 36.087 32.600 -0.040 0.000 1.690 112 M HN -0.784 7.572 8.290 0.110 0.000 0.451 113 N N -1.031 117.789 118.700 0.201 0.000 2.400 113 N HA 0.195 5.050 4.740 0.191 0.000 0.288 113 N C -1.755 173.954 175.510 0.331 0.000 1.024 113 N CA -0.460 52.738 53.050 0.247 0.000 0.894 113 N CB 2.004 40.669 38.487 0.296 0.000 1.173 113 N HN 0.020 8.539 8.380 0.233 0.000 0.487 114 V N 4.224 124.326 119.914 0.314 0.000 2.247 114 V HA 0.181 4.560 4.120 0.432 0.000 0.262 114 V C -0.069 176.322 176.094 0.495 0.000 1.096 114 V CA -1.932 60.615 62.300 0.412 0.000 0.895 114 V CB -2.003 30.049 31.823 0.381 0.000 1.141 114 V HN 0.643 8.849 8.190 0.233 0.124 0.478 115 H N 6.566 125.808 119.070 0.288 0.000 2.254 115 H HA -0.302 4.377 4.556 0.206 0.000 0.294 115 H C -0.403 175.133 175.328 0.346 0.000 1.071 115 H CA 4.096 60.292 56.048 0.246 0.000 1.228 115 H CB 0.769 30.630 29.762 0.166 0.000 1.358 115 H HN 0.006 8.686 8.280 0.668 0.000 0.495 116 S N -6.902 109.066 115.700 0.446 0.000 2.543 116 S HA 0.180 5.108 4.470 0.622 -0.085 0.274 116 S C -1.999 172.485 174.600 -0.194 0.000 1.149 116 S CA -0.455 57.904 58.200 0.264 0.000 0.866 116 S CB 2.613 65.940 63.200 0.211 0.000 1.111 116 S HN -0.821 7.730 8.310 0.401 0.000 0.457 117 L N 2.688 123.338 121.223 -0.955 0.000 2.385 117 L HA 0.135 4.193 4.340 -0.469 0.000 0.285 117 L C -0.674 175.946 176.870 -0.416 0.000 1.125 117 L CA -0.221 54.126 54.840 -0.821 0.000 0.890 117 L CB 0.550 41.775 42.059 -1.390 0.000 1.251 117 L HN -0.004 7.304 8.230 -1.536 0.000 0.445 118 K N 6.171 126.400 120.400 -0.285 0.000 2.276 118 K HA 0.441 4.811 4.320 -0.394 -0.287 0.283 118 K C -1.466 174.867 176.600 -0.444 0.000 1.044 118 K CA -0.248 55.835 56.287 -0.340 0.000 0.944 118 K CB 1.624 33.980 32.500 -0.240 0.000 1.012 118 K HN -0.054 8.078 8.250 -0.196 0.000 0.472 119 L N 5.091 125.851 121.223 -0.771 0.000 2.345 119 L HA 0.427 4.460 4.340 -0.511 0.000 0.274 119 L C -1.586 174.556 176.870 -1.214 0.000 0.999 119 L CA -0.616 53.716 54.840 -0.847 0.000 0.849 119 L CB 2.767 44.473 42.059 -0.588 0.000 1.220 119 L HN -0.089 7.536 8.230 -1.008 0.000 0.422 120 E N 5.798 125.572 120.200 -0.709 0.000 2.248 120 E HA 0.215 4.066 4.350 -0.832 0.000 0.272 120 E C -1.731 174.572 176.600 -0.495 0.000 1.008 120 E CA -1.743 54.278 56.400 -0.631 0.000 0.856 120 E CB 3.240 32.715 29.700 -0.376 0.000 1.120 120 E HN -0.175 7.901 8.360 -0.473 0.000 0.397 121 L N 4.246 125.202 121.223 -0.445 0.000 2.356 121 L HA 0.036 4.238 4.340 -0.230 0.000 0.282 121 L C -0.363 176.455 176.870 -0.087 0.000 1.132 121 L CA -0.585 54.104 54.840 -0.252 0.000 0.923 121 L CB -1.593 40.332 42.059 -0.224 0.000 1.278 121 L HN 0.407 8.361 8.230 -0.461 0.000 0.436 122 L N 4.623 125.842 121.223 -0.006 0.000 1.948 122 L HA -0.158 4.155 4.340 -0.044 0.000 0.212 122 L C -0.053 176.827 176.870 0.016 0.000 1.074 122 L CA 1.594 56.431 54.840 -0.004 0.000 0.753 122 L CB 0.695 42.762 42.059 0.013 0.000 0.888 122 L HN -0.204 8.058 8.230 0.054 0.000 0.432 123 G N 0.000 108.837 108.800 0.061 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 123 G CA 0.000 45.130 45.100 0.050 0.000 0.502 123 G HN 0.000 8.239 8.290 0.106 0.115 0.925