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 2ka0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVELLFESG KCVIDLNEEY EVVKLLKEKI PFESVVNTWG EEIYFSTPVN DATA SEQUENCE VQKMENPREV VEIGDVGYWP PGKALCLFFG KTPMSDDKIQ PASAVNVIGK DATA SEQUENCE IVEGLEDLKK IKDGEKVAVR FASS 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 4.547 4.480 0.112 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.695 32.600 0.158 0.000 1.302 2 R N 4.993 125.585 120.500 0.153 0.000 2.679 2 R HA 0.290 4.819 4.340 0.119 -0.117 0.269 2 R C -1.468 174.938 176.300 0.177 0.000 1.076 2 R CA 0.237 56.422 56.100 0.142 0.000 1.160 2 R CB 1.400 31.769 30.300 0.114 0.000 1.054 2 R HN 0.380 8.738 8.270 0.147 0.000 0.507 3 V N -0.557 119.422 119.914 0.109 0.000 2.697 3 V HA 0.263 4.463 4.120 0.031 -0.061 0.300 3 V C -2.148 173.950 176.094 0.007 0.000 1.115 3 V CA -1.076 61.250 62.300 0.044 0.000 0.912 3 V CB 3.336 35.182 31.823 0.039 0.000 1.024 3 V HN 0.317 8.563 8.190 0.094 0.000 0.431 4 E N 7.687 127.862 120.200 -0.041 0.000 2.191 4 E HA 0.381 4.803 4.350 -0.054 -0.105 0.278 4 E C -2.039 174.439 176.600 -0.203 0.000 0.972 4 E CA -1.712 54.637 56.400 -0.085 0.000 0.804 4 E CB 2.726 32.386 29.700 -0.066 0.000 1.110 4 E HN 0.501 8.749 8.360 -0.056 0.079 0.394 5 L N 6.266 127.320 121.223 -0.281 0.000 2.324 5 L HA 0.254 4.228 4.340 -0.611 0.000 0.274 5 L C -1.506 174.862 176.870 -0.838 0.000 1.012 5 L CA -0.962 53.524 54.840 -0.591 0.000 0.859 5 L CB 0.420 42.160 42.059 -0.532 0.000 1.224 5 L HN 0.870 8.876 8.230 -0.188 0.112 0.429 6 L N 2.944 123.736 121.223 -0.718 0.000 2.371 6 L HA 0.055 4.109 4.340 -0.476 0.000 0.272 6 L C -1.017 175.299 176.870 -0.923 0.000 1.124 6 L CA 0.914 55.381 54.840 -0.621 0.000 0.816 6 L CB 1.042 42.902 42.059 -0.331 0.000 1.129 6 L HN -0.260 7.607 8.230 -0.605 0.000 0.448 7 F N 1.066 120.927 119.950 -0.148 0.000 2.740 7 F HA 0.578 5.199 4.527 -0.171 -0.196 0.357 7 F C 0.002 175.736 175.800 -0.111 0.000 1.141 7 F CA -2.117 55.794 58.000 -0.149 0.000 1.044 7 F CB 2.560 41.469 39.000 -0.152 0.000 1.430 7 F HN 0.395 8.595 8.300 -0.166 0.000 0.518 8 E N -0.671 119.594 120.200 0.109 0.000 2.028 8 E HA -0.243 4.113 4.350 0.010 0.000 0.191 8 E C 1.421 178.044 176.600 0.039 0.000 0.988 8 E CA 2.622 59.045 56.400 0.038 0.000 0.799 8 E CB 0.208 29.918 29.700 0.016 0.000 0.755 8 E HN 0.554 8.995 8.360 0.135 0.000 0.447 9 S N -2.457 113.267 115.700 0.041 0.000 2.406 9 S HA -0.114 4.349 4.470 -0.011 0.000 0.228 9 S C -0.707 173.903 174.600 0.017 0.000 1.020 9 S CA 2.789 60.988 58.200 -0.003 0.000 0.965 9 S CB 0.528 63.691 63.200 -0.062 0.000 0.798 9 S HN 0.131 8.508 8.310 0.052 -0.035 0.488 10 G N -4.638 104.216 108.800 0.090 0.000 2.450 10 G HA2 0.076 4.068 3.960 0.053 0.000 0.273 10 G HA3 0.076 4.200 3.960 0.055 -0.131 0.273 10 G C -3.475 171.574 174.900 0.248 0.000 1.221 10 G CA -0.111 45.049 45.100 0.101 0.000 0.900 10 G HN -0.616 7.757 8.290 0.181 0.026 0.483 11 K N -2.161 118.381 120.400 0.237 0.000 2.607 11 K HA 0.922 5.490 4.320 0.219 -0.117 0.287 11 K C -2.261 174.462 176.600 0.206 0.000 0.996 11 K CA -1.029 55.372 56.287 0.189 0.000 0.876 11 K CB 4.060 36.545 32.500 -0.026 0.000 1.496 11 K HN -0.079 8.257 8.250 0.144 0.000 0.415 12 C N -3.338 116.058 119.300 0.160 0.000 3.340 12 C HA 0.431 4.941 4.460 0.083 0.000 0.333 12 C C -3.005 172.008 174.990 0.039 0.000 1.464 12 C CA -2.892 56.198 59.018 0.120 0.000 1.337 12 C CB 3.423 31.282 27.740 0.200 0.000 1.740 12 C HN 0.705 8.935 8.230 0.000 0.000 0.450 13 V N -1.180 118.767 119.914 0.054 0.000 2.888 13 V HA 0.634 4.888 4.120 0.018 -0.123 0.309 13 V C -1.627 174.512 176.094 0.075 0.000 1.114 13 V CA -0.777 61.549 62.300 0.042 0.000 0.940 13 V CB 3.921 35.764 31.823 0.033 0.000 1.021 13 V HN -0.299 7.936 8.190 0.074 0.000 0.426 14 I N -1.500 119.120 120.570 0.084 0.000 2.689 14 I HA 0.990 5.394 4.170 0.109 -0.168 0.299 14 I C -2.603 173.578 176.117 0.106 0.000 1.059 14 I CA -2.990 58.374 61.300 0.107 0.000 1.055 14 I CB 4.608 42.687 38.000 0.132 0.000 1.243 14 I HN 1.025 9.276 8.210 0.069 0.000 0.425 15 D N 3.744 124.212 120.400 0.113 0.000 2.757 15 D HA 0.549 5.414 4.640 0.117 -0.155 0.249 15 D C -1.446 174.931 176.300 0.128 0.000 1.168 15 D CA -1.332 52.736 54.000 0.113 0.000 0.870 15 D CB 3.708 44.564 40.800 0.094 0.000 1.411 15 D HN 0.301 8.739 8.370 0.114 0.000 0.525 16 L N 3.492 124.798 121.223 0.138 0.000 2.362 16 L HA 0.478 5.103 4.340 0.188 -0.172 0.275 16 L C -0.538 176.418 176.870 0.144 0.000 0.998 16 L CA -2.416 52.525 54.840 0.167 0.000 0.820 16 L CB 0.871 43.036 42.059 0.178 0.000 1.270 16 L HN 0.420 8.732 8.230 0.136 0.000 0.415 17 N N 2.840 121.634 118.700 0.158 0.000 2.452 17 N HA -0.143 4.598 4.740 0.001 0.000 0.266 17 N C 0.943 176.402 175.510 -0.086 0.000 1.209 17 N CA -0.154 52.903 53.050 0.012 0.000 0.929 17 N CB 1.490 39.958 38.487 -0.032 0.000 1.063 17 N HN -0.165 8.366 8.380 0.250 0.000 0.472 18 E N 4.604 124.751 120.200 -0.088 0.000 2.526 18 E HA -0.150 4.203 4.350 0.006 0.000 0.198 18 E C -0.265 176.245 176.600 -0.151 0.000 1.091 18 E CA 1.201 57.563 56.400 -0.063 0.000 0.880 18 E CB -0.729 28.956 29.700 -0.024 0.000 0.873 18 E HN 0.492 8.808 8.360 -0.072 0.000 0.527 19 E N -2.973 116.995 120.200 -0.387 0.000 2.482 19 E HA -0.124 4.101 4.350 -0.208 0.000 0.196 19 E C 0.163 176.616 176.600 -0.245 0.000 1.047 19 E CA 0.724 56.886 56.400 -0.397 0.000 0.869 19 E CB 0.324 29.681 29.700 -0.571 0.000 0.836 19 E HN -0.681 7.202 8.360 -0.612 0.110 0.520 20 Y N -1.913 118.394 120.300 0.011 0.000 2.352 20 Y HA 0.204 4.753 4.550 -0.002 0.000 0.339 20 Y C 0.029 175.920 175.900 -0.015 0.000 0.992 20 Y CA -2.614 55.485 58.100 -0.001 0.000 1.100 20 Y CB 0.805 39.267 38.460 0.004 0.000 1.192 20 Y HN -0.889 7.233 8.280 -0.126 0.082 0.458 21 E N 6.404 126.685 120.200 0.135 0.000 2.097 21 E HA -0.463 3.912 4.350 0.042 0.000 0.196 21 E C 1.196 177.803 176.600 0.011 0.000 1.000 21 E CA 3.926 60.355 56.400 0.048 0.000 0.804 21 E CB -0.177 29.536 29.700 0.022 0.000 0.740 21 E HN 0.678 9.131 8.360 0.156 0.000 0.454 22 V N -1.879 118.019 119.914 -0.028 0.000 2.324 22 V HA -0.376 3.644 4.120 -0.167 0.000 0.250 22 V C 1.292 177.356 176.094 -0.050 0.000 1.060 22 V CA 3.298 65.520 62.300 -0.128 0.000 1.042 22 V CB 0.020 31.670 31.823 -0.288 0.000 0.650 22 V HN -0.265 7.919 8.190 -0.010 0.000 0.450 23 V N -1.070 118.874 119.914 0.051 0.000 2.358 23 V HA -0.630 3.543 4.120 0.087 0.000 0.246 23 V C 1.786 177.932 176.094 0.086 0.000 1.047 23 V CA 4.104 66.460 62.300 0.094 0.000 1.035 23 V CB -0.314 31.599 31.823 0.151 0.000 0.658 23 V HN -0.520 7.632 8.190 0.106 0.102 0.452 24 K N -1.191 119.248 120.400 0.066 0.000 2.057 24 K HA -0.301 4.062 4.320 0.072 0.000 0.207 24 K C 3.048 179.677 176.600 0.049 0.000 1.049 24 K CA 3.159 59.480 56.287 0.056 0.000 0.931 24 K CB -0.225 32.296 32.500 0.035 0.000 0.714 24 K HN -0.734 7.555 8.250 0.065 0.000 0.440 25 L N -0.807 120.426 121.223 0.017 0.000 2.240 25 L HA -0.205 4.140 4.340 0.008 0.000 0.211 25 L C 2.181 179.048 176.870 -0.006 0.000 1.106 25 L CA 2.224 57.062 54.840 -0.004 0.000 0.793 25 L CB 0.061 42.096 42.059 -0.040 0.000 0.927 25 L HN 0.069 8.194 8.230 0.006 0.108 0.446 26 L N -1.623 119.599 121.223 -0.003 0.000 2.265 26 L HA -0.343 3.965 4.340 -0.052 0.000 0.215 26 L C 1.641 178.556 176.870 0.075 0.000 1.117 26 L CA 2.677 57.520 54.840 0.005 0.000 0.782 26 L CB -0.573 41.506 42.059 0.032 0.000 0.914 26 L HN 0.412 8.537 8.230 -0.005 0.102 0.441 27 K N -1.601 118.897 120.400 0.164 0.000 2.280 27 K HA -0.282 4.397 4.320 0.598 0.000 0.202 27 K C 1.790 178.558 176.600 0.279 0.000 1.047 27 K CA 2.529 59.022 56.287 0.345 0.000 0.942 27 K CB -0.315 32.336 32.500 0.252 0.000 0.739 27 K HN -0.620 7.535 8.250 0.124 0.169 0.457 28 E N -2.687 117.590 120.200 0.128 0.000 2.435 28 E HA -0.045 4.369 4.350 0.107 0.000 0.195 28 E C 0.805 177.438 176.600 0.055 0.000 1.029 28 E CA 1.399 57.850 56.400 0.084 0.000 0.865 28 E CB 0.124 29.845 29.700 0.035 0.000 0.833 28 E HN -0.672 7.593 8.360 0.084 0.146 0.510 29 K N -2.853 117.556 120.400 0.015 0.000 2.646 29 K HA 0.276 4.569 4.320 -0.045 0.000 0.206 29 K C -1.652 174.932 176.600 -0.027 0.000 1.069 29 K CA -1.191 55.051 56.287 -0.076 0.000 1.067 29 K CB -0.102 32.262 32.500 -0.227 0.000 0.807 29 K HN -0.217 7.860 8.250 0.028 0.190 0.482 30 I N 0.397 120.972 120.570 0.007 0.000 2.647 30 I HA 0.229 4.496 4.170 0.163 0.000 0.295 30 I C -2.540 173.577 176.117 -0.001 0.000 1.078 30 I CA -3.401 57.833 61.300 -0.111 0.000 1.048 30 I CB 1.824 39.343 38.000 -0.802 0.000 1.239 30 I HN -0.654 7.600 8.210 0.074 0.000 0.421 31 P HA 0.014 4.457 4.420 -0.089 -0.076 0.270 31 P C -1.925 175.477 177.300 0.169 0.000 1.223 31 P CA -0.190 62.914 63.100 0.007 0.000 0.785 31 P CB 0.635 32.327 31.700 -0.012 0.000 0.923 32 F N -3.592 116.302 119.950 -0.094 0.000 2.711 32 F HA 0.416 4.918 4.527 -0.041 0.000 0.313 32 F C -2.530 173.221 175.800 -0.083 0.000 1.141 32 F CA -1.932 56.034 58.000 -0.056 0.000 0.941 32 F CB 2.293 41.284 39.000 -0.014 0.000 1.349 32 F HN -0.023 8.216 8.300 -0.102 0.000 0.464 33 E N -2.039 118.210 120.200 0.082 0.000 2.339 33 E HA 0.795 5.113 4.350 -0.316 -0.158 0.262 33 E C -0.809 175.800 176.600 0.014 0.000 0.934 33 E CA -1.692 54.645 56.400 -0.104 0.000 0.802 33 E CB 3.077 32.743 29.700 -0.056 0.000 1.275 33 E HN -0.007 8.511 8.360 0.262 0.000 0.427 34 S N -1.544 114.096 115.700 -0.100 0.000 2.595 34 S HA 0.212 4.736 4.470 0.090 0.000 0.270 34 S C -1.767 172.802 174.600 -0.052 0.000 1.145 34 S CA -0.701 57.500 58.200 0.003 0.000 0.825 34 S CB 2.906 66.171 63.200 0.108 0.000 1.107 34 S HN 0.437 8.631 8.310 -0.194 0.000 0.461 35 V N 3.050 122.969 119.914 0.008 0.000 2.572 35 V HA -0.068 4.034 4.120 -0.030 0.000 0.291 35 V C -0.774 175.299 176.094 -0.036 0.000 1.039 35 V CA 0.636 62.926 62.300 -0.016 0.000 1.055 35 V CB 0.050 31.873 31.823 -0.001 0.000 0.969 35 V HN 0.429 8.657 8.190 0.062 0.000 0.482 36 V N 7.379 127.254 119.914 -0.065 0.000 2.338 36 V HA -0.125 3.966 4.120 -0.048 0.000 0.255 36 V C -0.835 175.169 176.094 -0.150 0.000 1.082 36 V CA 0.053 62.303 62.300 -0.083 0.000 0.951 36 V CB -1.101 30.675 31.823 -0.077 0.000 1.102 36 V HN 0.143 8.299 8.190 -0.056 0.000 0.489 37 N N 7.979 126.494 118.700 -0.308 0.000 2.515 37 N HA 0.440 5.171 4.740 -0.275 -0.155 0.279 37 N C -0.227 174.980 175.510 -0.504 0.000 1.164 37 N CA -0.487 52.247 53.050 -0.527 0.000 0.982 37 N CB 2.137 40.002 38.487 -1.036 0.000 1.170 37 N HN 0.614 8.808 8.380 -0.310 0.000 0.474 38 T N -3.173 111.282 114.554 -0.165 0.000 2.907 38 T HA 0.594 5.200 4.350 0.164 -0.158 0.292 38 T C -1.456 173.510 174.700 0.443 0.000 1.043 38 T CA -1.317 60.865 62.100 0.136 0.000 1.003 38 T CB 2.902 71.828 68.868 0.096 0.000 1.084 38 T HN 0.456 8.861 8.240 -0.093 -0.221 0.483 39 W N 4.854 126.276 121.300 0.203 0.000 2.642 39 W HA 0.189 4.903 4.660 0.091 0.000 0.304 39 W C -0.999 175.526 176.519 0.011 0.000 1.023 39 W CA 0.563 57.970 57.345 0.103 0.000 1.290 39 W CB 1.597 31.080 29.460 0.039 0.000 1.190 39 W HN 0.479 8.911 8.180 0.419 0.000 0.374 40 G N 6.854 115.594 108.800 -0.100 0.000 4.430 40 G HA2 -0.540 3.315 3.960 -0.174 0.000 0.332 40 G HA3 -0.540 3.162 3.960 -0.429 0.000 0.332 40 G C 0.103 174.926 174.900 -0.129 0.000 1.338 40 G CA 1.918 46.882 45.100 -0.228 0.000 1.024 40 G HN 0.195 8.491 8.290 0.011 0.000 0.750 41 E N 3.111 123.179 120.200 -0.220 0.000 3.067 41 E HA 0.245 4.493 4.350 -0.170 0.000 0.188 41 E C -2.248 173.837 176.600 -0.859 0.000 0.964 41 E CA -0.963 55.218 56.400 -0.365 0.000 1.286 41 E CB 1.247 30.766 29.700 -0.300 0.000 1.051 41 E HN -0.019 8.146 8.360 -0.267 0.035 0.465 42 E N -2.385 117.581 120.200 -0.391 0.000 2.392 42 E HA 0.843 4.846 4.350 -0.783 -0.122 0.269 42 E C -2.323 174.409 176.600 0.219 0.000 0.924 42 E CA -2.330 53.922 56.400 -0.247 0.000 0.784 42 E CB 4.038 33.776 29.700 0.063 0.000 1.292 42 E HN -0.562 7.747 8.360 -0.085 0.000 0.447 43 I N -0.482 120.293 120.570 0.342 0.000 2.608 43 I HA 0.725 5.191 4.170 0.217 -0.165 0.295 43 I C -1.922 174.353 176.117 0.264 0.000 1.049 43 I CA -1.432 60.040 61.300 0.287 0.000 1.063 43 I CB 3.987 42.129 38.000 0.237 0.000 1.248 43 I HN -0.025 8.352 8.210 0.278 0.000 0.424 44 Y N 0.642 121.002 120.300 0.100 0.000 2.655 44 Y HA 0.406 4.904 4.550 -0.085 0.000 0.336 44 Y C -2.992 173.062 175.900 0.257 0.000 1.154 44 Y CA -1.783 56.319 58.100 0.004 0.000 1.055 44 Y CB 1.958 40.273 38.460 -0.241 0.000 1.295 44 Y HN 0.674 8.786 8.280 -0.281 0.000 0.465 45 F N -7.478 112.480 119.950 0.013 0.000 2.668 45 F HA 0.543 5.074 4.527 -0.124 -0.078 0.309 45 F C -1.031 174.846 175.800 0.128 0.000 1.117 45 F CA -1.833 56.170 58.000 0.004 0.000 0.951 45 F CB 3.144 42.170 39.000 0.044 0.000 1.323 45 F HN -0.220 7.945 8.300 -0.226 0.000 0.451 46 S N 2.950 118.842 115.700 0.321 0.000 3.072 46 S HA 0.190 4.762 4.470 0.170 0.000 0.306 46 S C -0.007 174.749 174.600 0.260 0.000 1.207 46 S CA -0.027 58.307 58.200 0.223 0.000 1.008 46 S CB -0.641 62.663 63.200 0.173 0.000 1.390 46 S HN 0.471 8.963 8.310 0.304 0.000 0.523 47 T N 3.126 117.810 114.554 0.216 0.000 2.906 47 T HA -0.020 4.518 4.350 0.314 0.000 0.320 47 T C -0.153 174.551 174.700 0.007 0.000 1.088 47 T CA -1.468 60.731 62.100 0.165 0.000 1.120 47 T CB 0.078 69.054 68.868 0.179 0.000 1.000 47 T HN -0.401 7.907 8.240 0.114 0.000 0.550 48 P HA -0.019 4.362 4.420 -0.065 0.000 0.236 48 P C -1.188 176.043 177.300 -0.115 0.000 1.177 48 P CA 0.509 63.511 63.100 -0.164 0.000 0.773 48 P CB 0.779 32.313 31.700 -0.277 0.000 0.878 49 V N -0.521 119.331 119.914 -0.105 0.000 3.003 49 V HA -0.125 3.953 4.120 -0.071 0.000 0.305 49 V C -1.558 174.564 176.094 0.047 0.000 1.078 49 V CA 0.088 62.358 62.300 -0.050 0.000 1.083 49 V CB 0.859 32.623 31.823 -0.097 0.000 1.039 49 V HN -0.468 7.594 8.190 -0.120 0.056 0.481 50 N N 0.732 119.440 118.700 0.013 0.000 2.581 50 N HA 0.097 4.917 4.740 0.133 0.000 0.279 50 N C -1.602 173.903 175.510 -0.008 0.000 1.124 50 N CA -0.428 52.649 53.050 0.046 0.000 0.833 50 N CB 0.983 39.485 38.487 0.026 0.000 1.338 50 N HN -0.049 8.312 8.380 -0.031 0.000 0.533 51 V N 2.527 122.430 119.914 -0.018 0.000 2.925 51 V HA 0.190 4.286 4.120 -0.040 0.000 0.311 51 V C -0.954 175.148 176.094 0.012 0.000 1.104 51 V CA -1.647 60.617 62.300 -0.060 0.000 0.954 51 V CB 3.326 35.047 31.823 -0.169 0.000 1.022 51 V HN -0.182 8.055 8.190 0.077 0.000 0.427 52 Q N 1.632 121.432 119.800 -0.001 0.000 2.157 52 Q HA 0.064 4.439 4.340 0.058 0.000 0.235 52 Q C -0.503 175.493 176.000 -0.007 0.000 0.803 52 Q CA -0.479 55.331 55.803 0.012 0.000 0.967 52 Q CB 1.798 30.527 28.738 -0.016 0.000 1.150 52 Q HN 0.091 8.349 8.270 -0.020 0.000 0.482 53 K N 1.951 122.339 120.400 -0.021 0.000 2.355 53 K HA -0.058 4.252 4.320 -0.018 0.000 0.270 53 K C -1.282 175.299 176.600 -0.031 0.000 1.003 53 K CA 0.717 56.991 56.287 -0.022 0.000 0.957 53 K CB 0.551 33.040 32.500 -0.020 0.000 0.939 53 K HN -0.489 7.744 8.250 -0.028 0.000 0.482 54 M N 1.551 121.132 119.600 -0.032 0.000 2.098 54 M HA 0.279 4.703 4.480 -0.093 0.000 0.265 54 M C -1.076 175.184 176.300 -0.067 0.000 0.940 54 M CA -0.206 55.059 55.300 -0.058 0.000 1.007 54 M CB 1.798 34.381 32.600 -0.027 0.000 1.823 54 M HN 0.085 8.361 8.290 -0.022 0.000 0.453 55 E N 3.426 123.555 120.200 -0.119 0.000 2.158 55 E HA -0.127 4.231 4.350 0.013 0.000 0.191 55 E C -0.306 176.275 176.600 -0.033 0.000 0.982 55 E CA 1.231 57.612 56.400 -0.032 0.000 0.823 55 E CB 0.126 29.898 29.700 0.119 0.000 0.766 55 E HN 0.470 8.710 8.360 -0.201 0.000 0.468 56 N N -1.340 117.283 118.700 -0.129 0.000 2.791 56 N HA 0.298 5.040 4.740 0.003 0.000 0.265 56 N C -2.880 172.603 175.510 -0.046 0.000 1.580 56 N CA -3.036 49.984 53.050 -0.051 0.000 0.809 56 N CB 0.799 39.278 38.487 -0.013 0.000 1.178 56 N HN -0.471 7.751 8.380 -0.262 0.000 0.499 57 P HA 0.117 4.766 4.420 0.002 -0.227 0.272 57 P C -0.735 176.570 177.300 0.007 0.000 1.223 57 P CA -0.162 62.937 63.100 -0.003 0.000 0.784 57 P CB 1.041 32.741 31.700 0.000 0.000 0.923 58 R N 0.408 120.916 120.500 0.013 0.000 2.831 58 R HA 0.422 4.763 4.340 0.003 0.000 0.266 58 R C -1.295 175.005 176.300 -0.000 0.000 1.051 58 R CA -1.983 54.120 56.100 0.004 0.000 0.943 58 R CB 3.851 34.150 30.300 -0.001 0.000 1.228 58 R HN 0.463 8.648 8.270 0.024 0.099 0.467 59 E N -1.479 118.711 120.200 -0.016 0.000 2.714 59 E HA 0.158 4.503 4.350 -0.008 0.000 0.219 59 E C -1.636 174.930 176.600 -0.055 0.000 0.979 59 E CA -0.241 56.147 56.400 -0.020 0.000 1.092 59 E CB 1.493 31.188 29.700 -0.009 0.000 1.049 59 E HN 0.247 8.595 8.360 -0.019 0.000 0.487 60 V N -3.156 116.708 119.914 -0.084 0.000 3.177 60 V HA 0.348 4.527 4.120 -0.185 -0.169 0.287 60 V C -2.663 173.349 176.094 -0.137 0.000 1.465 60 V CA -1.482 60.740 62.300 -0.130 0.000 1.020 60 V CB 3.091 34.861 31.823 -0.088 0.000 1.152 60 V HN -0.886 7.264 8.190 -0.067 0.000 0.448 61 V N 0.021 119.820 119.914 -0.192 0.000 3.076 61 V HA 0.564 4.641 4.120 -0.072 0.000 0.311 61 V C -1.931 174.107 176.094 -0.094 0.000 1.346 61 V CA -2.381 59.834 62.300 -0.142 0.000 1.056 61 V CB 2.427 34.118 31.823 -0.220 0.000 1.093 61 V HN 0.035 8.079 8.190 -0.243 0.000 0.468 62 E N -0.785 119.399 120.200 -0.025 0.000 2.330 62 E HA 0.217 4.560 4.350 -0.012 0.000 0.256 62 E C 1.761 178.383 176.600 0.037 0.000 1.146 62 E CA -1.708 54.697 56.400 0.007 0.000 0.945 62 E CB 1.321 31.045 29.700 0.040 0.000 1.182 62 E HN -0.255 8.418 8.360 0.009 -0.308 0.480 63 I N -1.908 118.696 120.570 0.057 0.000 3.550 63 I HA -0.150 4.080 4.170 0.100 0.000 0.295 63 I C -0.163 176.051 176.117 0.162 0.000 1.291 63 I CA 1.273 62.632 61.300 0.099 0.000 1.298 63 I CB -0.223 37.822 38.000 0.074 0.000 1.026 63 I HN 0.323 8.561 8.210 0.046 0.000 0.491 64 G N -2.241 106.653 108.800 0.157 0.000 5.021 64 G HA2 0.197 4.272 3.960 0.191 0.000 0.254 64 G HA3 0.197 4.235 3.960 0.131 0.000 0.254 64 G C -2.011 172.993 174.900 0.173 0.000 0.932 64 G CA -0.147 45.052 45.100 0.165 0.000 0.743 64 G HN -0.046 8.220 8.290 0.131 0.103 0.441 65 D N 0.442 120.976 120.400 0.223 0.000 2.414 65 D HA 0.421 5.171 4.640 0.182 0.000 0.241 65 D C -2.297 174.190 176.300 0.312 0.000 1.008 65 D CA -1.285 52.853 54.000 0.230 0.000 1.001 65 D CB 4.133 45.053 40.800 0.199 0.000 1.277 65 D HN -0.810 7.724 8.370 0.273 0.000 0.538 66 V N -2.348 117.721 119.914 0.257 0.000 2.841 66 V HA 0.204 4.421 4.120 0.161 0.000 0.310 66 V C -1.384 174.845 176.094 0.225 0.000 1.090 66 V CA -1.318 61.104 62.300 0.204 0.000 0.930 66 V CB 3.777 35.683 31.823 0.139 0.000 1.014 66 V HN 0.360 8.605 8.190 0.217 0.075 0.425 67 G N 3.077 112.007 108.800 0.215 0.000 2.816 67 G HA2 0.668 4.793 3.960 0.189 0.000 0.288 67 G HA3 0.668 4.871 3.960 0.303 -0.061 0.288 67 G C -2.835 172.174 174.900 0.182 0.000 1.334 67 G CA -1.889 43.344 45.100 0.222 0.000 0.978 67 G HN -0.300 8.037 8.290 0.077 0.000 0.493 68 Y N -1.187 119.151 120.300 0.063 0.000 2.409 68 Y HA 0.166 4.729 4.550 0.023 0.000 0.339 68 Y C -2.347 173.644 175.900 0.152 0.000 1.033 68 Y CA -0.957 57.177 58.100 0.056 0.000 1.094 68 Y CB 4.070 42.540 38.460 0.018 0.000 1.210 68 Y HN -0.206 8.452 8.280 0.266 -0.218 0.456 69 W N 6.955 127.926 121.300 -0.549 0.000 2.253 69 W HA 0.429 4.984 4.660 -0.175 0.000 0.348 69 W C -1.714 174.561 176.519 -0.407 0.000 0.920 69 W CA -2.935 54.189 57.345 -0.368 0.000 1.518 69 W CB 0.750 30.001 29.460 -0.348 0.000 1.446 69 W HN 0.961 8.614 8.180 -0.711 0.100 0.361 70 P HA 0.021 4.553 4.420 0.186 0.000 0.215 70 P C -0.912 176.222 177.300 -0.276 0.000 1.153 70 P CA 2.752 65.819 63.100 -0.055 0.000 0.853 70 P CB -1.391 30.340 31.700 0.051 0.000 0.788 71 P HA -0.050 4.164 4.420 -0.342 0.000 0.223 71 P C 0.308 177.275 177.300 -0.555 0.000 1.151 71 P CA 1.451 64.213 63.100 -0.564 0.000 0.787 71 P CB -0.431 30.853 31.700 -0.694 0.000 0.788 72 G N -3.667 104.738 108.800 -0.658 0.000 3.651 72 G HA2 0.104 3.952 3.960 -0.186 0.000 0.279 72 G HA3 0.104 3.997 3.960 -0.112 0.000 0.279 72 G C -1.020 173.865 174.900 -0.025 0.000 1.024 72 G CA -0.829 44.127 45.100 -0.240 0.000 0.813 72 G HN -0.763 6.953 8.290 -0.906 0.030 0.518 73 K N -3.297 117.049 120.400 -0.091 0.000 3.012 73 K HA -0.540 3.769 4.320 -0.018 0.000 0.259 73 K C -1.265 175.265 176.600 -0.116 0.000 0.989 73 K CA 0.828 57.092 56.287 -0.039 0.000 0.728 73 K CB -2.756 29.778 32.500 0.057 0.000 1.260 73 K HN -0.224 7.810 8.250 -0.161 0.119 0.480 74 A N -3.414 119.289 122.820 -0.195 0.000 2.299 74 A HA 0.840 5.281 4.320 -0.094 -0.178 0.332 74 A C -1.408 175.872 177.584 -0.506 0.000 1.131 74 A CA -2.227 49.716 52.037 -0.156 0.000 0.844 74 A CB 3.057 22.133 19.000 0.127 0.000 1.251 74 A HN -0.148 7.863 8.150 -0.232 0.000 0.486 75 L N -1.934 118.983 121.223 -0.509 0.000 2.543 75 L HA 0.082 4.188 4.340 -0.391 0.000 0.231 75 L C -0.222 176.420 176.870 -0.380 0.000 1.194 75 L CA 0.799 55.317 54.840 -0.536 0.000 0.823 75 L CB 2.160 43.589 42.059 -1.051 0.000 1.374 75 L HN -0.362 7.567 8.230 -0.502 0.000 0.507 76 C N -3.390 115.691 119.300 -0.365 0.000 3.080 76 C HA 0.468 4.832 4.460 -0.362 -0.121 0.307 76 C C -1.534 173.156 174.990 -0.501 0.000 1.311 76 C CA -1.425 57.274 59.018 -0.531 0.000 1.533 76 C CB 3.712 30.898 27.740 -0.924 0.000 1.970 76 C HN -0.219 7.833 8.230 -0.297 0.000 0.467 77 L N -0.420 120.489 121.223 -0.523 0.000 2.620 77 L HA 0.267 4.529 4.340 -0.131 0.000 0.261 77 L C -2.018 174.790 176.870 -0.103 0.000 0.978 77 L CA -0.188 54.560 54.840 -0.154 0.000 0.897 77 L CB 2.012 44.184 42.059 0.188 0.000 1.207 77 L HN 0.124 7.997 8.230 -0.595 0.000 0.425 78 F N 2.522 122.562 119.950 0.150 0.000 2.391 78 F HA 0.188 4.587 4.527 -0.213 0.000 0.359 78 F C -1.141 174.693 175.800 0.057 0.000 1.122 78 F CA -0.477 57.509 58.000 -0.024 0.000 1.120 78 F CB 0.361 39.350 39.000 -0.018 0.000 1.142 78 F HN -0.248 8.073 8.300 0.035 0.000 0.483 79 F N -3.408 116.651 119.950 0.182 0.000 2.915 79 F HA 0.734 5.532 4.527 0.105 -0.208 0.347 79 F C -1.574 174.264 175.800 0.063 0.000 1.104 79 F CA -1.536 56.524 58.000 0.099 0.000 1.126 79 F CB 2.462 41.496 39.000 0.056 0.000 1.145 79 F HN -0.546 7.215 8.300 -0.898 0.000 0.541 80 G N -1.700 106.956 108.800 -0.240 0.000 2.606 80 G HA2 0.073 4.016 3.960 -0.027 0.000 0.300 80 G HA3 0.073 3.972 3.960 -0.102 0.000 0.300 80 G C -2.519 172.276 174.900 -0.176 0.000 1.360 80 G CA -0.473 44.551 45.100 -0.126 0.000 0.783 80 G HN -0.938 7.082 8.290 -0.449 0.000 0.484 81 K N 1.110 121.428 120.400 -0.137 0.000 2.292 81 K HA 0.046 4.273 4.320 -0.156 0.000 0.290 81 K C 0.108 176.581 176.600 -0.211 0.000 1.083 81 K CA -0.289 55.906 56.287 -0.153 0.000 0.918 81 K CB -0.188 32.244 32.500 -0.114 0.000 1.089 81 K HN 0.215 8.404 8.250 -0.101 0.000 0.473 82 T N 4.856 119.249 114.554 -0.269 0.000 2.724 82 T HA 0.045 4.136 4.350 -0.431 0.000 0.324 82 T C -0.078 174.367 174.700 -0.426 0.000 1.071 82 T CA -1.910 59.937 62.100 -0.421 0.000 1.061 82 T CB -0.520 68.047 68.868 -0.501 0.000 0.990 82 T HN -0.175 7.926 8.240 -0.232 0.000 0.543 83 P HA -0.034 4.225 4.420 -0.270 0.000 0.242 83 P C -0.493 176.622 177.300 -0.308 0.000 1.197 83 P CA 0.947 63.814 63.100 -0.389 0.000 0.765 83 P CB 0.240 31.701 31.700 -0.397 0.000 0.936 84 M N 0.156 119.550 119.600 -0.343 0.000 3.344 84 M HA 0.116 4.551 4.480 -0.075 0.000 0.224 84 M C -2.158 174.094 176.300 -0.081 0.000 1.164 84 M CA -0.768 54.452 55.300 -0.135 0.000 1.135 84 M CB -1.135 31.481 32.600 0.027 0.000 1.228 84 M HN -0.095 7.828 8.290 -0.464 0.089 0.586 85 S N -1.556 114.089 115.700 -0.091 0.000 2.727 85 S HA 0.367 4.806 4.470 -0.051 0.000 0.278 85 S C -1.603 172.960 174.600 -0.061 0.000 1.186 85 S CA -0.985 57.171 58.200 -0.073 0.000 0.836 85 S CB 1.974 65.117 63.200 -0.095 0.000 1.186 85 S HN -0.701 7.496 8.310 -0.105 0.050 0.499 86 D N -0.025 120.344 120.400 -0.052 0.000 2.971 86 D HA 0.221 4.830 4.640 -0.052 0.000 0.221 86 D C -0.050 176.223 176.300 -0.045 0.000 1.406 86 D CA 1.014 54.986 54.000 -0.046 0.000 1.328 86 D CB 1.524 42.303 40.800 -0.034 0.000 1.369 86 D HN 0.356 8.695 8.370 -0.052 0.000 0.364 87 D N -1.527 118.850 120.400 -0.040 0.000 2.137 87 D HA -0.036 4.585 4.640 -0.032 0.000 0.202 87 D C 0.164 176.438 176.300 -0.043 0.000 0.970 87 D CA 1.816 55.795 54.000 -0.036 0.000 0.837 87 D CB 1.135 41.918 40.800 -0.030 0.000 0.981 87 D HN 0.269 8.617 8.370 -0.036 0.000 0.475 88 K N -4.254 116.115 120.400 -0.053 0.000 2.533 88 K HA 0.298 4.582 4.320 -0.059 0.000 0.272 88 K C -1.401 175.148 176.600 -0.085 0.000 0.985 88 K CA -1.195 55.055 56.287 -0.062 0.000 0.876 88 K CB 2.905 35.373 32.500 -0.053 0.000 1.452 88 K HN -0.676 7.542 8.250 -0.054 0.000 0.439 89 I N 1.545 122.051 120.570 -0.107 0.000 2.270 89 I HA -0.018 4.066 4.170 -0.142 0.000 0.300 89 I C -1.085 174.917 176.117 -0.192 0.000 1.186 89 I CA 0.001 61.210 61.300 -0.152 0.000 1.431 89 I CB -1.626 36.276 38.000 -0.162 0.000 1.485 89 I HN 0.732 8.884 8.210 -0.097 0.000 0.650 90 Q N 6.135 125.851 119.800 -0.140 0.000 2.327 90 Q HA 0.280 4.664 4.340 -0.138 -0.127 0.254 90 Q C -1.872 174.061 176.000 -0.112 0.000 0.952 90 Q CA -1.454 54.278 55.803 -0.118 0.000 0.884 90 Q CB 0.095 28.800 28.738 -0.055 0.000 1.224 90 Q HN -0.348 7.813 8.270 -0.111 0.043 0.422 91 P HA 0.172 4.648 4.420 0.093 0.000 0.284 91 P C -0.871 176.516 177.300 0.145 0.000 1.292 91 P CA -1.816 61.294 63.100 0.017 0.000 0.800 91 P CB 1.028 32.711 31.700 -0.027 0.000 1.188 92 A N -2.811 120.102 122.820 0.156 0.000 2.131 92 A HA -0.192 4.237 4.320 0.182 0.000 0.220 92 A C 0.283 178.013 177.584 0.245 0.000 1.158 92 A CA 1.430 53.528 52.037 0.103 0.000 0.665 92 A CB -0.033 18.761 19.000 -0.344 0.000 0.795 92 A HN 0.289 8.508 8.150 0.117 0.000 0.460 93 S N -5.304 110.553 115.700 0.261 0.000 2.636 93 S HA -0.041 4.508 4.470 0.132 0.000 0.268 93 S C -1.456 173.227 174.600 0.139 0.000 1.159 93 S CA -0.711 57.613 58.200 0.207 0.000 0.815 93 S CB 0.898 64.255 63.200 0.261 0.000 1.130 93 S HN -0.714 7.655 8.310 0.211 0.067 0.471 94 A N 2.888 125.755 122.820 0.078 0.000 2.981 94 A HA 0.142 4.679 4.320 0.046 -0.189 0.280 94 A C -0.233 177.395 177.584 0.074 0.000 1.797 94 A CA -0.309 51.760 52.037 0.053 0.000 1.456 94 A CB -1.496 17.517 19.000 0.022 0.000 1.057 94 A HN 0.216 8.399 8.150 0.054 0.000 0.602 95 V N -0.859 119.128 119.914 0.122 0.000 2.732 95 V HA 0.136 4.345 4.120 0.149 0.000 0.297 95 V C -0.310 175.845 176.094 0.101 0.000 1.060 95 V CA -1.620 60.776 62.300 0.159 0.000 1.038 95 V CB 1.461 33.448 31.823 0.274 0.000 1.003 95 V HN -0.635 7.605 8.190 0.118 0.020 0.481 96 N N 2.300 121.049 118.700 0.081 0.000 2.381 96 N HA -0.057 4.787 4.740 -0.002 -0.105 0.241 96 N C -0.438 175.108 175.510 0.060 0.000 1.279 96 N CA -0.093 52.967 53.050 0.016 0.000 0.896 96 N CB 0.766 39.199 38.487 -0.089 0.000 1.118 96 N HN -0.008 8.436 8.380 0.106 0.000 0.438 97 V N -0.465 119.462 119.914 0.021 0.000 2.275 97 V HA 0.185 4.556 4.120 0.130 -0.173 0.272 97 V C -0.229 175.883 176.094 0.029 0.000 1.028 97 V CA -0.721 61.622 62.300 0.073 0.000 0.810 97 V CB -0.627 31.248 31.823 0.086 0.000 1.043 97 V HN 0.180 8.354 8.190 -0.027 0.000 0.453 98 I N 0.563 121.158 120.570 0.043 0.000 4.187 98 I HA 0.557 4.820 4.170 0.155 0.000 0.326 98 I C -0.993 175.264 176.117 0.233 0.000 1.302 98 I CA -0.578 60.774 61.300 0.086 0.000 1.196 98 I CB 1.334 39.283 38.000 -0.085 0.000 1.095 98 I HN 0.176 8.440 8.210 0.090 0.000 0.411 99 G N -1.019 107.890 108.800 0.181 0.000 2.818 99 G HA2 0.547 4.782 3.960 0.179 0.000 0.286 99 G HA3 0.547 4.606 3.960 0.165 0.000 0.286 99 G C -3.186 171.810 174.900 0.161 0.000 1.364 99 G CA -1.044 44.160 45.100 0.173 0.000 0.938 99 G HN -0.263 8.125 8.290 0.163 0.000 0.490 100 K N -0.511 119.976 120.400 0.146 0.000 2.482 100 K HA 0.411 4.818 4.320 0.145 0.000 0.251 100 K C -1.163 175.516 176.600 0.131 0.000 0.936 100 K CA -2.208 54.160 56.287 0.135 0.000 0.791 100 K CB 3.851 36.419 32.500 0.115 0.000 1.213 100 K HN 0.083 8.417 8.250 0.140 0.000 0.428 101 I N 8.271 128.925 120.570 0.139 0.000 2.460 101 I HA -0.036 4.211 4.170 0.128 0.000 0.297 101 I C -0.336 175.844 176.117 0.106 0.000 1.139 101 I CA 0.909 62.287 61.300 0.131 0.000 1.340 101 I CB -1.324 36.768 38.000 0.153 0.000 1.444 101 I HN 0.371 8.553 8.210 0.148 0.118 0.557 102 V N 2.208 122.177 119.914 0.093 0.000 2.871 102 V HA -0.058 4.107 4.120 0.074 0.000 0.256 102 V C 0.181 176.314 176.094 0.065 0.000 1.082 102 V CA 0.304 62.650 62.300 0.076 0.000 1.105 102 V CB 0.052 31.917 31.823 0.069 0.000 0.713 102 V HN -0.202 8.045 8.190 0.096 0.000 0.473 103 E N 0.014 120.255 120.200 0.068 0.000 2.413 103 E HA 0.220 4.599 4.350 0.049 0.000 0.277 103 E C -0.627 176.009 176.600 0.060 0.000 0.958 103 E CA -0.510 55.923 56.400 0.055 0.000 0.779 103 E CB 3.223 32.950 29.700 0.046 0.000 1.278 103 E HN -0.294 8.112 8.360 0.077 0.000 0.456 104 G N 2.773 111.598 108.800 0.042 0.000 2.144 104 G HA2 -0.289 3.682 3.960 0.018 0.000 0.218 104 G HA3 -0.289 3.701 3.960 0.051 0.000 0.218 104 G C -0.399 174.492 174.900 -0.014 0.000 0.988 104 G CA 0.814 45.930 45.100 0.026 0.000 0.659 104 G HN 0.454 8.765 8.290 0.035 0.000 0.522 105 L N -2.114 119.116 121.223 0.012 0.000 2.456 105 L HA -0.214 4.151 4.340 0.041 0.000 0.224 105 L C 0.452 177.312 176.870 -0.017 0.000 1.148 105 L CA 1.991 56.847 54.840 0.026 0.000 0.825 105 L CB 0.119 42.220 42.059 0.070 0.000 0.937 105 L HN 0.307 8.557 8.230 0.032 0.000 0.450 106 E N -3.543 116.629 120.200 -0.047 0.000 2.290 106 E HA -0.095 4.231 4.350 -0.042 0.000 0.199 106 E C 0.726 177.248 176.600 -0.130 0.000 0.912 106 E CA 1.654 58.017 56.400 -0.061 0.000 0.924 106 E CB 0.397 30.082 29.700 -0.024 0.000 0.901 106 E HN 0.137 8.417 8.360 -0.034 0.060 0.487 107 D N 0.249 120.569 120.400 -0.134 0.000 2.310 107 D HA -0.135 4.425 4.640 -0.133 0.000 0.212 107 D C 2.004 178.118 176.300 -0.311 0.000 0.965 107 D CA 2.578 56.482 54.000 -0.159 0.000 0.879 107 D CB -0.664 40.087 40.800 -0.081 0.000 0.921 107 D HN 0.142 8.457 8.370 -0.092 0.000 0.510 108 L N -0.946 119.993 121.223 -0.474 0.000 2.201 108 L HA -0.268 3.599 4.340 -0.788 0.000 0.212 108 L C 1.458 177.758 176.870 -0.951 0.000 1.105 108 L CA 2.551 56.861 54.840 -0.883 0.000 0.775 108 L CB -0.387 40.948 42.059 -1.206 0.000 0.913 108 L HN -0.494 7.465 8.230 -0.379 0.043 0.440 109 K N -3.495 116.549 120.400 -0.593 0.000 2.283 109 K HA -0.237 4.025 4.320 -0.097 0.000 0.202 109 K C 0.689 177.196 176.600 -0.155 0.000 1.048 109 K CA 2.198 58.350 56.287 -0.226 0.000 0.948 109 K CB -0.228 32.244 32.500 -0.046 0.000 0.742 109 K HN -0.521 7.445 8.250 -0.474 0.000 0.458 110 K N -4.645 115.636 120.400 -0.197 0.000 2.387 110 K HA 0.063 4.329 4.320 -0.091 0.000 0.198 110 K C 0.255 176.761 176.600 -0.157 0.000 1.022 110 K CA -0.420 55.786 56.287 -0.135 0.000 1.128 110 K CB 0.333 32.770 32.500 -0.106 0.000 0.853 110 K HN -0.709 7.242 8.250 -0.255 0.146 0.523 111 I N 0.066 120.496 120.570 -0.234 0.000 3.138 111 I HA -0.180 3.866 4.170 -0.206 0.000 0.288 111 I C 0.659 176.693 176.117 -0.138 0.000 1.148 111 I CA -1.388 59.766 61.300 -0.244 0.000 1.315 111 I CB -0.264 37.465 38.000 -0.452 0.000 1.426 111 I HN -0.760 7.213 8.210 -0.292 0.062 0.615 112 K N 1.433 121.766 120.400 -0.111 0.000 2.245 112 K HA 0.171 4.462 4.320 -0.047 0.000 0.234 112 K C 0.183 176.743 176.600 -0.067 0.000 1.021 112 K CA -1.905 54.343 56.287 -0.065 0.000 0.898 112 K CB 1.128 33.600 32.500 -0.046 0.000 1.163 112 K HN -0.205 7.968 8.250 -0.130 0.000 0.459 113 D N 0.547 120.923 120.400 -0.040 0.000 2.644 113 D HA -0.103 4.608 4.640 -0.061 -0.107 0.252 113 D C -0.067 176.205 176.300 -0.046 0.000 1.254 113 D CA 0.066 54.041 54.000 -0.042 0.000 0.884 113 D CB -0.771 40.022 40.800 -0.012 0.000 1.034 113 D HN 0.261 8.615 8.370 -0.025 0.000 0.473 114 G N -2.092 106.678 108.800 -0.049 0.000 4.340 114 G HA2 0.005 3.941 3.960 -0.040 0.000 0.232 114 G HA3 0.005 3.949 3.960 -0.027 0.000 0.232 114 G C -0.148 174.733 174.900 -0.031 0.000 3.572 114 G CA 0.505 45.583 45.100 -0.037 0.000 0.648 114 G HN -0.301 7.832 8.290 -0.061 0.120 0.221 115 E N 0.090 120.271 120.200 -0.031 0.000 2.437 115 E HA 0.168 4.512 4.350 -0.010 0.000 0.195 115 E C -0.593 176.026 176.600 0.031 0.000 1.029 115 E CA -2.491 53.906 56.400 -0.005 0.000 0.948 115 E CB 0.482 30.169 29.700 -0.023 0.000 1.082 115 E HN -0.060 8.271 8.360 -0.048 0.000 0.456 116 K N -1.732 118.666 120.400 -0.005 0.000 5.502 116 K HA -0.408 4.068 4.320 -0.062 -0.193 0.379 116 K C -0.531 176.020 176.600 -0.083 0.000 0.908 116 K CA 0.526 56.786 56.287 -0.044 0.000 1.130 116 K CB -1.132 31.341 32.500 -0.045 0.000 1.893 116 K HN -0.021 8.124 8.250 -0.018 0.094 0.379 117 V N 2.166 121.987 119.914 -0.155 0.000 2.740 117 V HA 0.068 4.102 4.120 -0.473 -0.198 0.303 117 V C -1.612 174.222 176.094 -0.434 0.000 1.054 117 V CA -0.549 61.504 62.300 -0.413 0.000 1.106 117 V CB 1.590 33.028 31.823 -0.643 0.000 0.957 117 V HN 0.032 8.123 8.190 -0.165 0.000 0.486 118 A N 8.329 130.860 122.820 -0.480 0.000 2.586 118 A HA 0.529 4.768 4.320 -0.371 -0.142 0.320 118 A C -1.049 176.249 177.584 -0.477 0.000 1.281 118 A CA -2.042 49.757 52.037 -0.397 0.000 0.775 118 A CB 1.148 19.996 19.000 -0.252 0.000 1.122 118 A HN 0.851 8.546 8.150 -0.583 0.106 0.470 119 V N 6.353 125.898 119.914 -0.613 0.000 2.740 119 V HA 0.158 4.128 4.120 -0.521 -0.163 0.303 119 V C -0.258 175.625 176.094 -0.353 0.000 1.054 119 V CA 1.364 63.312 62.300 -0.587 0.000 1.106 119 V CB 0.365 31.578 31.823 -1.016 0.000 0.957 119 V HN 0.774 8.538 8.190 -0.710 0.000 0.486 120 R N 4.101 124.445 120.500 -0.260 0.000 2.846 120 R HA 0.401 4.638 4.340 -0.172 0.000 0.263 120 R C 0.603 176.803 176.300 -0.167 0.000 1.080 120 R CA -1.492 54.507 56.100 -0.168 0.000 0.961 120 R CB 2.852 33.107 30.300 -0.075 0.000 1.231 120 R HN 0.775 8.787 8.270 -0.257 0.104 0.465 121 F N -0.044 119.914 119.950 0.014 0.000 2.802 121 F HA -0.038 4.602 4.527 0.048 -0.085 0.300 121 F C 0.159 175.969 175.800 0.017 0.000 1.168 121 F CA 1.192 59.209 58.000 0.029 0.000 1.433 121 F CB -0.263 38.755 39.000 0.030 0.000 1.115 121 F HN 0.510 8.935 8.300 0.209 0.000 0.582 122 A N -3.730 119.180 122.820 0.151 0.000 6.219 122 A HA -0.388 3.963 4.320 0.051 0.000 0.263 122 A C 0.272 177.918 177.584 0.104 0.000 2.100 122 A CA 0.798 52.892 52.037 0.094 0.000 0.709 122 A CB -0.331 18.713 19.000 0.073 0.000 1.081 122 A HN -0.281 7.853 8.150 0.129 0.093 0.372 123 S N -2.997 112.742 115.700 0.064 0.000 3.270 123 S HA -0.368 4.121 4.470 0.032 0.000 0.330 123 S C -0.487 174.133 174.600 0.034 0.000 1.222 123 S CA 0.937 59.163 58.200 0.043 0.000 0.971 123 S CB -0.464 62.759 63.200 0.038 0.000 1.007 123 S HN 0.226 8.569 8.310 0.054 0.000 0.614 124 S N 0.000 115.724 115.700 0.039 0.000 2.498 124 S HA 0.000 4.482 4.470 0.019 0.000 0.327 124 S CA 0.000 58.214 58.200 0.024 0.000 1.107 124 S CB 0.000 63.214 63.200 0.022 0.000 0.593 124 S HN 0.000 8.226 8.310 0.048 0.113 0.517