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 1dsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGKIG DATA SEQUENCE KAQ 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 A HA 0.000 4.328 4.320 0.014 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.041 52.037 0.008 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N 0.691 115.263 114.554 0.030 0.000 2.684 2 T HA -0.309 4.190 4.350 0.049 -0.119 0.267 2 T C -0.211 174.519 174.700 0.050 0.000 1.032 2 T CA 2.508 64.636 62.100 0.048 0.000 1.155 2 T CB 0.204 69.109 68.868 0.061 0.000 0.857 2 T HN 0.008 8.266 8.240 0.031 0.000 0.457 3 K N -1.996 118.427 120.400 0.038 0.000 2.207 3 K HA 0.673 5.257 4.320 0.044 -0.237 0.255 3 K C -1.662 174.946 176.600 0.015 0.000 0.941 3 K CA -1.512 54.796 56.287 0.035 0.000 0.825 3 K CB 2.263 34.788 32.500 0.043 0.000 1.119 3 K HN -0.444 7.660 8.250 0.032 0.165 0.430 4 A N 3.658 126.500 122.820 0.036 0.000 2.566 4 A HA 0.756 5.266 4.320 -0.010 -0.196 0.292 4 A C -2.927 174.742 177.584 0.143 0.000 1.112 4 A CA -1.509 50.538 52.037 0.017 0.000 0.707 4 A CB 4.068 22.983 19.000 -0.140 0.000 1.302 4 A HN 0.380 8.575 8.150 0.076 0.000 0.409 5 V N -1.207 118.772 119.914 0.108 0.000 3.007 5 V HA 0.594 4.958 4.120 0.153 -0.152 0.311 5 V C -2.337 173.845 176.094 0.146 0.000 1.120 5 V CA -1.580 60.795 62.300 0.126 0.000 0.980 5 V CB 5.528 37.371 31.823 0.033 0.000 1.033 5 V HN 0.701 8.908 8.190 0.028 0.000 0.429 6 A N 3.746 126.681 122.820 0.191 0.000 2.353 6 A HA 0.804 5.338 4.320 0.072 -0.171 0.299 6 A C -1.780 175.851 177.584 0.079 0.000 1.089 6 A CA -1.829 50.290 52.037 0.137 0.000 0.736 6 A CB 2.865 22.000 19.000 0.225 0.000 1.195 6 A HN 0.801 8.937 8.150 0.154 0.106 0.447 7 V N 3.305 123.244 119.914 0.042 0.000 2.313 7 V HA 0.400 4.673 4.120 0.023 -0.138 0.252 7 V C -0.662 175.446 176.094 0.023 0.000 1.112 7 V CA -1.048 61.267 62.300 0.025 0.000 0.984 7 V CB -1.173 30.657 31.823 0.012 0.000 1.157 7 V HN 0.411 8.620 8.190 0.032 0.000 0.493 8 L N 8.465 129.708 121.223 0.033 0.000 2.410 8 L HA -0.045 4.357 4.340 0.024 -0.047 0.273 8 L C -0.758 176.114 176.870 0.002 0.000 1.152 8 L CA 0.442 55.298 54.840 0.026 0.000 0.855 8 L CB -0.630 41.458 42.059 0.047 0.000 1.129 8 L HN 0.785 8.941 8.230 0.036 0.095 0.463 9 K N 2.419 122.815 120.400 -0.007 0.000 2.579 9 K HA 0.750 5.214 4.320 -0.016 -0.154 0.284 9 K C -1.602 174.987 176.600 -0.019 0.000 0.990 9 K CA -1.112 55.167 56.287 -0.014 0.000 0.880 9 K CB 4.494 36.988 32.500 -0.010 0.000 1.488 9 K HN 0.799 8.981 8.250 -0.009 0.062 0.425 10 G N 0.107 108.896 108.800 -0.019 0.000 2.871 10 G HA2 0.375 4.323 3.960 -0.020 0.000 0.282 10 G HA3 0.375 4.489 3.960 -0.021 -0.166 0.282 10 G C -1.652 173.240 174.900 -0.013 0.000 1.212 10 G CA -0.024 45.064 45.100 -0.019 0.000 0.812 10 G HN 0.013 8.293 8.290 -0.017 0.000 0.547 11 D N 1.078 121.471 120.400 -0.011 0.000 2.103 11 D HA -0.022 4.614 4.640 -0.007 0.000 0.199 11 D C 1.372 177.668 176.300 -0.007 0.000 0.978 11 D CA 1.565 55.561 54.000 -0.007 0.000 0.829 11 D CB 0.252 41.050 40.800 -0.004 0.000 0.981 11 D HN 0.199 8.562 8.370 -0.012 0.000 0.464 12 G N -0.278 108.518 108.800 -0.007 0.000 2.699 12 G HA2 0.062 4.020 3.960 -0.004 0.000 0.246 12 G HA3 0.062 4.019 3.960 -0.006 0.000 0.246 12 G C -1.184 173.709 174.900 -0.012 0.000 1.219 12 G CA -1.327 43.769 45.100 -0.007 0.000 0.866 12 G HN 0.003 8.289 8.290 -0.007 0.000 0.572 13 P HA -0.147 4.264 4.420 -0.015 0.000 0.226 13 P C -1.296 175.987 177.300 -0.028 0.000 1.153 13 P CA 0.281 63.371 63.100 -0.018 0.000 0.777 13 P CB 0.162 31.852 31.700 -0.016 0.000 0.794 14 V N 0.134 120.027 119.914 -0.034 0.000 2.506 14 V HA -0.312 3.936 4.120 -0.065 -0.168 0.296 14 V C -0.843 175.227 176.094 -0.041 0.000 1.004 14 V CA 1.331 63.601 62.300 -0.050 0.000 1.150 14 V CB -0.787 31.004 31.823 -0.054 0.000 0.911 14 V HN -0.290 7.826 8.190 -0.027 0.058 0.476 15 Q N 5.208 124.982 119.800 -0.044 0.000 2.418 15 Q HA 0.607 5.052 4.340 -0.026 -0.121 0.282 15 Q C -1.721 174.257 176.000 -0.038 0.000 1.044 15 Q CA -1.939 53.845 55.803 -0.031 0.000 0.813 15 Q CB 4.789 33.514 28.738 -0.022 0.000 1.428 15 Q HN 0.335 8.572 8.270 -0.055 0.000 0.402 16 G N -1.536 107.250 108.800 -0.024 0.000 2.720 16 G HA2 0.758 4.777 3.960 -0.034 0.000 0.295 16 G HA3 0.758 4.681 3.960 -0.040 0.013 0.295 16 G C -3.245 171.652 174.900 -0.005 0.000 1.437 16 G CA -0.260 44.824 45.100 -0.027 0.000 0.886 16 G HN 0.743 8.918 8.290 -0.011 0.108 0.509 17 I N 2.076 122.641 120.570 -0.008 0.000 2.354 17 I HA 0.482 4.802 4.170 0.006 -0.146 0.286 17 I C -1.135 174.960 176.117 -0.037 0.000 1.007 17 I CA -0.854 60.443 61.300 -0.005 0.000 1.167 17 I CB 1.186 39.189 38.000 0.005 0.000 1.320 17 I HN 0.583 8.784 8.210 -0.016 0.000 0.458 18 I N 7.999 128.544 120.570 -0.042 0.000 2.488 18 I HA 0.379 4.540 4.170 -0.225 -0.125 0.299 18 I C -0.696 175.229 176.117 -0.319 0.000 0.984 18 I CA -2.641 58.551 61.300 -0.179 0.000 1.250 18 I CB 0.509 38.459 38.000 -0.084 0.000 1.389 18 I HN 0.955 9.174 8.210 0.015 0.000 0.488 19 N N 2.748 121.002 118.700 -0.743 0.000 2.235 19 N HA 0.521 5.136 4.740 -0.431 -0.134 0.293 19 N C -1.734 173.027 175.510 -1.249 0.000 1.083 19 N CA -0.590 51.913 53.050 -0.912 0.000 0.801 19 N CB 5.033 42.653 38.487 -1.445 0.000 1.559 19 N HN 0.658 8.506 8.380 -0.885 0.000 0.472 20 F N 0.275 119.876 119.950 -0.582 0.000 2.529 20 F HA 0.546 5.041 4.527 -0.328 -0.165 0.320 20 F C -1.213 174.398 175.800 -0.313 0.000 1.118 20 F CA -1.543 56.237 58.000 -0.367 0.000 0.915 20 F CB 3.639 42.524 39.000 -0.192 0.000 1.161 20 F HN 0.925 9.109 8.300 -0.194 0.000 0.445 21 E N 3.015 123.198 120.200 -0.028 0.000 2.255 21 E HA 0.465 5.039 4.350 0.091 -0.169 0.256 21 E C -2.101 174.582 176.600 0.139 0.000 0.887 21 E CA -1.581 54.887 56.400 0.113 0.000 0.782 21 E CB 3.481 33.363 29.700 0.303 0.000 1.214 21 E HN 0.874 9.121 8.360 -0.012 0.106 0.417 22 Q N 8.564 128.429 119.800 0.109 0.000 2.390 22 Q HA 0.370 4.927 4.340 0.100 -0.157 0.249 22 Q C 0.245 176.294 176.000 0.082 0.000 0.996 22 Q CA -1.125 54.734 55.803 0.092 0.000 0.899 22 Q CB 1.524 30.304 28.738 0.071 0.000 1.216 22 Q HN 0.742 8.940 8.270 0.093 0.128 0.465 23 K N 6.552 127.002 120.400 0.084 0.000 2.665 23 K HA -0.021 4.343 4.320 0.074 0.000 0.214 23 K C -0.723 175.909 176.600 0.053 0.000 1.032 23 K CA 0.851 57.181 56.287 0.072 0.000 1.198 23 K CB -0.298 32.247 32.500 0.074 0.000 0.941 23 K HN 0.537 8.841 8.250 0.090 0.000 0.491 24 E N -2.511 117.719 120.200 0.049 0.000 2.238 24 E HA 0.033 4.403 4.350 0.034 0.000 0.252 24 E C -1.411 175.211 176.600 0.036 0.000 1.317 24 E CA -0.322 56.101 56.400 0.038 0.000 0.921 24 E CB 1.084 30.806 29.700 0.036 0.000 1.626 24 E HN -0.966 7.313 8.360 0.053 0.112 0.488 25 S N -2.217 113.501 115.700 0.031 0.000 2.506 25 S HA 0.036 4.523 4.470 0.029 0.000 0.230 25 S C 0.005 174.623 174.600 0.029 0.000 1.066 25 S CA 1.943 60.160 58.200 0.028 0.000 0.940 25 S CB 1.182 64.397 63.200 0.024 0.000 0.818 25 S HN 0.187 8.514 8.310 0.029 0.000 0.518 26 N N -0.915 117.801 118.700 0.027 0.000 2.205 26 N HA 0.094 4.849 4.740 0.025 0.000 0.201 26 N C -0.534 174.993 175.510 0.028 0.000 1.128 26 N CA -0.064 53.001 53.050 0.025 0.000 0.867 26 N CB 1.704 40.203 38.487 0.020 0.000 0.996 26 N HN 0.070 9.063 8.380 0.026 -0.596 0.503 27 G N 0.254 109.074 108.800 0.034 0.000 2.599 27 G HA2 0.155 4.135 3.960 0.034 0.000 0.264 27 G HA3 0.155 4.140 3.960 0.042 0.000 0.264 27 G C -2.395 172.534 174.900 0.047 0.000 1.200 27 G CA -1.796 43.327 45.100 0.039 0.000 0.896 27 G HN -0.752 7.579 8.290 0.035 -0.019 0.536 28 P HA -0.134 4.398 4.420 0.057 -0.077 0.270 28 P C -1.216 176.132 177.300 0.079 0.000 1.223 28 P CA -0.405 62.732 63.100 0.061 0.000 0.785 28 P CB 0.736 32.471 31.700 0.059 0.000 0.923 29 V N 1.080 121.051 119.914 0.094 0.000 2.333 29 V HA 0.034 4.338 4.120 0.122 -0.110 0.274 29 V C -0.936 175.233 176.094 0.126 0.000 1.028 29 V CA -0.837 61.537 62.300 0.123 0.000 0.851 29 V CB 0.513 32.426 31.823 0.150 0.000 1.000 29 V HN 0.534 8.778 8.190 0.090 0.000 0.456 30 K N 9.269 129.755 120.400 0.143 0.000 2.310 30 K HA 0.202 4.759 4.320 0.147 -0.149 0.290 30 K C -1.119 175.547 176.600 0.109 0.000 1.077 30 K CA -0.512 55.881 56.287 0.177 0.000 0.922 30 K CB 0.778 33.437 32.500 0.266 0.000 1.057 30 K HN 0.651 8.992 8.250 0.152 0.000 0.479 31 V N 3.258 123.190 119.914 0.030 0.000 2.427 31 V HA 0.939 4.912 4.120 -0.560 -0.189 0.286 31 V C -1.712 174.390 176.094 0.012 0.000 1.034 31 V CA -2.046 60.122 62.300 -0.220 0.000 0.893 31 V CB 1.302 32.988 31.823 -0.227 0.000 0.982 31 V HN 0.652 8.787 8.190 0.085 0.106 0.452 32 W N 2.703 123.880 121.300 -0.205 0.000 3.083 32 W HA 0.443 5.079 4.660 -0.090 -0.030 0.333 32 W C -2.607 173.829 176.519 -0.138 0.000 1.217 32 W CA -1.678 55.593 57.345 -0.124 0.000 1.170 32 W CB 2.699 32.111 29.460 -0.080 0.000 1.437 32 W HN 0.862 8.627 8.180 -0.692 0.000 0.557 33 G N -1.958 106.924 108.800 0.138 0.000 2.451 33 G HA2 0.374 4.427 3.960 0.039 0.000 0.292 33 G HA3 0.374 4.298 3.960 -0.067 -0.004 0.292 33 G C -3.028 171.889 174.900 0.029 0.000 1.427 33 G CA 0.321 45.434 45.100 0.022 0.000 0.792 33 G HN 0.442 8.757 8.290 0.203 0.096 0.498 34 S N -1.285 114.411 115.700 -0.007 0.000 2.614 34 S HA 0.901 5.542 4.470 -0.053 -0.203 0.288 34 S C -1.322 173.237 174.600 -0.069 0.000 1.137 34 S CA -1.347 56.832 58.200 -0.034 0.000 0.992 34 S CB 2.751 65.950 63.200 -0.002 0.000 1.026 34 S HN 0.300 8.601 8.310 -0.016 0.000 0.486 35 I N 3.695 124.194 120.570 -0.117 0.000 2.493 35 I HA 0.507 4.778 4.170 -0.095 -0.158 0.298 35 I C -1.453 174.593 176.117 -0.118 0.000 0.998 35 I CA -1.057 60.165 61.300 -0.130 0.000 1.137 35 I CB 3.031 40.907 38.000 -0.207 0.000 1.310 35 I HN 1.034 9.058 8.210 -0.134 0.107 0.445 36 K N 5.205 125.547 120.400 -0.097 0.000 2.637 36 K HA 0.438 4.839 4.320 -0.084 -0.132 0.248 36 K C -0.778 175.776 176.600 -0.076 0.000 0.971 36 K CA -0.981 55.260 56.287 -0.078 0.000 0.858 36 K CB 2.466 34.936 32.500 -0.050 0.000 1.170 36 K HN 1.006 9.098 8.250 -0.086 0.106 0.443 37 G N 5.650 114.399 108.800 -0.085 0.000 2.155 37 G HA2 -0.284 3.645 3.960 -0.051 0.000 0.130 37 G HA3 -0.284 3.645 3.960 -0.052 0.000 0.130 37 G C -1.679 173.174 174.900 -0.078 0.000 1.027 37 G CA -0.053 45.008 45.100 -0.065 0.000 0.705 37 G HN 0.762 8.874 8.290 -0.101 0.118 0.496 38 L N -4.541 116.601 121.223 -0.135 0.000 2.440 38 L HA 0.574 4.867 4.340 -0.078 0.000 0.262 38 L C -0.550 176.268 176.870 -0.086 0.000 1.072 38 L CA -1.675 53.071 54.840 -0.157 0.000 0.798 38 L CB -0.005 41.818 42.059 -0.394 0.000 1.307 38 L HN -0.594 7.537 8.230 -0.166 0.000 0.475 39 T N -1.537 113.035 114.554 0.030 0.000 2.726 39 T HA 0.006 4.386 4.350 0.050 0.000 0.294 39 T C 0.313 175.119 174.700 0.175 0.000 1.013 39 T CA -1.195 60.967 62.100 0.103 0.000 0.996 39 T CB 0.609 69.558 68.868 0.135 0.000 1.016 39 T HN -0.162 8.139 8.240 0.102 0.000 0.529 40 E N 0.414 120.702 120.200 0.147 0.000 2.816 40 E HA -0.122 4.478 4.350 0.105 -0.187 0.260 40 E C 0.657 177.389 176.600 0.220 0.000 1.414 40 E CA -0.085 56.400 56.400 0.141 0.000 1.074 40 E CB 0.683 30.422 29.700 0.066 0.000 1.123 40 E HN 0.094 8.516 8.360 0.103 0.000 0.664 41 G N -1.847 107.026 108.800 0.121 0.000 2.645 41 G HA2 -0.440 3.544 3.960 0.040 0.000 0.239 41 G HA3 -0.440 3.531 3.960 0.018 0.000 0.239 41 G C -1.139 173.785 174.900 0.039 0.000 1.331 41 G CA -0.300 44.833 45.100 0.055 0.000 0.890 41 G HN 0.081 8.348 8.290 0.093 0.079 0.572 42 L N 1.020 122.200 121.223 -0.071 0.000 2.367 42 L HA 0.035 4.564 4.340 -0.003 -0.191 0.275 42 L C -0.599 176.037 176.870 -0.390 0.000 1.129 42 L CA 0.421 55.201 54.840 -0.100 0.000 0.839 42 L CB 0.240 42.267 42.059 -0.053 0.000 1.133 42 L HN -0.019 8.177 8.230 -0.057 0.000 0.453 43 H N 2.517 121.600 119.070 0.022 0.000 2.646 43 H HA 0.230 4.958 4.556 0.075 -0.128 0.328 43 H C 0.355 175.731 175.328 0.079 0.000 0.998 43 H CA -1.499 54.577 56.048 0.046 0.000 1.225 43 H CB 3.028 32.786 29.762 -0.007 0.000 1.457 43 H HN 0.833 9.023 8.280 0.033 0.110 0.505 44 G N 3.059 111.937 108.800 0.130 0.000 2.321 44 G HA2 -0.145 4.045 3.960 0.084 0.000 0.237 44 G HA3 -0.145 3.891 3.960 0.126 0.000 0.237 44 G C -2.755 172.230 174.900 0.143 0.000 1.282 44 G CA 1.055 46.225 45.100 0.115 0.000 0.886 44 G HN 0.942 9.187 8.290 0.095 0.102 0.528 45 F N 6.757 126.374 119.950 -0.556 0.000 2.607 45 F HA 0.678 5.105 4.527 -0.166 0.000 0.322 45 F C -2.518 172.936 175.800 -0.577 0.000 1.176 45 F CA -1.438 56.331 58.000 -0.386 0.000 0.977 45 F CB 3.615 42.555 39.000 -0.101 0.000 1.242 45 F HN 0.539 8.478 8.300 -0.428 0.104 0.465 46 H N 2.216 121.235 119.070 -0.086 0.000 2.967 46 H HA 0.527 5.058 4.556 -0.233 -0.115 0.318 46 H C -1.946 173.280 175.328 -0.169 0.000 1.375 46 H CA -1.376 54.556 56.048 -0.194 0.000 1.132 46 H CB 3.116 32.697 29.762 -0.303 0.000 1.848 46 H HN -0.113 8.062 8.280 -0.176 0.000 0.524 47 V N -0.291 119.621 119.914 -0.002 0.000 2.498 47 V HA -0.060 4.109 4.120 0.082 0.000 0.279 47 V C -0.680 175.461 176.094 0.078 0.000 1.048 47 V CA 0.304 62.640 62.300 0.060 0.000 0.967 47 V CB 0.850 32.695 31.823 0.036 0.000 0.988 47 V HN 0.016 8.079 8.190 -0.006 0.124 0.473 48 H N 6.944 126.036 119.070 0.036 0.000 2.737 48 H HA 0.542 5.314 4.556 0.161 -0.119 0.358 48 H C -0.876 174.499 175.328 0.078 0.000 1.187 48 H CA -2.077 54.031 56.048 0.099 0.000 1.221 48 H CB 3.750 33.569 29.762 0.094 0.000 1.799 48 H HN 1.020 9.355 8.280 0.284 0.115 0.568 49 E N -1.152 119.185 120.200 0.228 0.000 2.197 49 E HA 0.239 4.625 4.350 0.059 0.000 0.281 49 E C -1.394 175.269 176.600 0.105 0.000 0.995 49 E CA -0.518 55.968 56.400 0.144 0.000 0.808 49 E CB 1.376 31.208 29.700 0.220 0.000 1.093 49 E HN -0.191 8.316 8.360 0.245 0.000 0.394 50 E N 5.006 125.232 120.200 0.043 0.000 3.258 50 E HA -0.008 4.362 4.350 0.034 0.000 0.283 50 E C 0.808 177.404 176.600 -0.006 0.000 1.171 50 E CA 1.026 57.441 56.400 0.024 0.000 1.987 50 E CB 1.500 31.212 29.700 0.021 0.000 2.022 50 E HN 0.504 8.868 8.360 0.008 0.000 0.978 51 E N -2.483 117.700 120.200 -0.028 0.000 5.229 51 E HA -0.402 3.915 4.350 -0.054 0.000 0.167 51 E C -0.079 176.502 176.600 -0.032 0.000 1.240 51 E CA 2.134 58.508 56.400 -0.043 0.000 2.124 51 E CB -1.050 28.615 29.700 -0.058 0.000 1.848 51 E HN -0.203 8.140 8.360 -0.029 0.000 0.388 52 D N 1.527 121.915 120.400 -0.020 0.000 2.801 52 D HA 0.028 4.656 4.640 -0.020 0.000 0.232 52 D C -0.790 175.502 176.300 -0.014 0.000 1.128 52 D CA -1.111 52.879 54.000 -0.016 0.000 1.003 52 D CB -1.286 39.508 40.800 -0.010 0.000 1.110 52 D HN -0.049 8.230 8.370 -0.014 0.083 0.477 53 N N 4.142 122.831 118.700 -0.019 0.000 3.178 53 N HA -0.045 4.778 4.740 -0.015 -0.092 0.300 53 N C 0.276 175.777 175.510 -0.016 0.000 1.242 53 N CA 0.154 53.193 53.050 -0.018 0.000 1.192 53 N CB -1.029 37.445 38.487 -0.022 0.000 1.463 53 N HN 0.111 8.385 8.380 -0.024 0.092 0.539 54 T N 3.333 117.880 114.554 -0.013 0.000 2.812 54 T HA -0.153 4.189 4.350 -0.012 0.000 0.264 54 T C -0.136 174.558 174.700 -0.010 0.000 1.042 54 T CA 3.058 65.151 62.100 -0.011 0.000 1.140 54 T CB 0.331 69.193 68.868 -0.009 0.000 0.870 54 T HN 0.255 8.417 8.240 -0.011 0.071 0.445 55 A N -1.526 121.289 122.820 -0.009 0.000 1.971 55 A HA 0.237 4.552 4.320 -0.008 0.000 0.200 55 A C -1.342 176.236 177.584 -0.009 0.000 1.658 55 A CA 0.349 52.381 52.037 -0.008 0.000 0.962 55 A CB 1.402 20.398 19.000 -0.006 0.000 1.053 55 A HN 0.031 8.176 8.150 -0.009 0.000 0.533 56 G N -3.546 105.248 108.800 -0.010 0.000 2.441 56 G HA2 -0.067 3.885 3.960 -0.014 0.000 0.294 56 G HA3 -0.067 3.886 3.960 -0.012 0.000 0.294 56 G C -1.897 172.994 174.900 -0.014 0.000 1.393 56 G CA 0.211 45.304 45.100 -0.012 0.000 0.796 56 G HN -0.692 7.592 8.290 -0.009 0.000 0.494 57 c N 3.210 121.798 118.600 -0.020 0.000 3.031 57 c HA 0.289 4.997 4.570 -0.024 -0.152 0.489 57 c C 1.621 175.698 174.090 -0.021 0.000 1.020 57 c CA -1.993 54.321 56.329 -0.026 0.000 1.104 57 c CB -3.119 39.366 42.510 -0.042 0.000 1.470 57 c HN 0.550 8.768 8.230 -0.021 0.000 0.583 58 T N 3.514 118.061 114.554 -0.011 0.000 2.671 58 T HA -0.082 4.264 4.350 -0.006 0.000 0.250 58 T C 0.834 175.534 174.700 0.000 0.000 1.068 58 T CA 2.265 64.362 62.100 -0.005 0.000 1.177 58 T CB 0.321 69.188 68.868 -0.001 0.000 0.876 58 T HN 0.026 8.211 8.240 -0.009 0.049 0.405 59 S N 2.561 118.265 115.700 0.006 0.000 2.519 59 S HA 0.131 4.613 4.470 0.020 0.000 0.245 59 S C -1.412 173.205 174.600 0.028 0.000 1.152 59 S CA -0.990 57.221 58.200 0.017 0.000 1.175 59 S CB -0.837 62.373 63.200 0.016 0.000 0.829 59 S HN 0.071 8.383 8.310 0.004 0.000 0.472 60 A N 1.298 124.131 122.820 0.020 0.000 2.548 60 A HA -0.186 4.159 4.320 0.042 0.000 0.247 60 A C 0.293 177.945 177.584 0.114 0.000 1.067 60 A CA 0.618 52.678 52.037 0.038 0.000 0.757 60 A CB 0.254 19.230 19.000 -0.040 0.000 0.996 60 A HN -0.800 7.268 8.150 0.002 0.083 0.504 61 G N 3.237 112.126 108.800 0.149 0.000 2.570 61 G HA2 0.173 4.193 3.960 0.099 0.000 0.276 61 G HA3 0.173 4.263 3.960 0.120 -0.057 0.276 61 G C -2.075 172.962 174.900 0.229 0.000 1.346 61 G CA -1.616 43.571 45.100 0.146 0.000 1.034 61 G HN 0.354 8.722 8.290 0.130 0.000 0.512 62 P HA -0.101 4.319 4.420 0.000 0.000 0.282 62 P C -0.908 176.359 177.300 -0.055 0.000 1.286 62 P CA -0.181 62.900 63.100 -0.032 0.000 0.777 62 P CB 1.036 32.635 31.700 -0.168 0.000 1.184 63 H N -2.223 116.570 119.070 -0.463 0.000 2.848 63 H HA -0.214 4.168 4.556 -0.539 -0.148 0.341 63 H C 0.180 175.353 175.328 -0.258 0.000 1.060 63 H CA -0.479 55.291 56.048 -0.463 0.000 1.444 63 H CB 0.291 29.780 29.762 -0.454 0.000 1.446 63 H HN -0.029 7.930 8.280 -0.535 0.000 0.583 64 F N 5.840 125.747 119.950 -0.071 0.000 2.629 64 F HA -0.337 4.389 4.527 -0.036 -0.221 0.377 64 F C -1.362 174.426 175.800 -0.020 0.000 1.101 64 F CA 1.327 59.306 58.000 -0.033 0.000 1.301 64 F CB 0.860 39.858 39.000 -0.004 0.000 1.062 64 F HN -0.266 8.146 8.300 0.187 0.000 0.583 65 N N 7.252 125.454 118.700 -0.831 0.000 2.352 65 N HA 0.316 4.832 4.740 -0.372 0.000 0.291 65 N C -1.698 173.396 175.510 -0.693 0.000 1.040 65 N CA -2.183 50.531 53.050 -0.560 0.000 0.864 65 N CB 2.048 40.369 38.487 -0.277 0.000 1.440 65 N HN -0.259 7.616 8.380 -0.841 0.000 0.483 66 P HA 0.039 4.227 4.420 -0.387 0.000 0.219 66 P C -0.750 176.456 177.300 -0.158 0.000 1.154 66 P CA 1.873 64.785 63.100 -0.313 0.000 0.826 66 P CB 1.010 32.612 31.700 -0.164 0.000 0.795 67 L N -3.386 117.766 121.223 -0.119 0.000 3.485 67 L HA 0.071 4.376 4.340 -0.058 0.000 0.175 67 L C -1.111 175.727 176.870 -0.054 0.000 1.195 67 L CA 0.577 55.377 54.840 -0.066 0.000 0.874 67 L CB 0.812 42.846 42.059 -0.043 0.000 1.680 67 L HN -0.096 8.056 8.230 -0.129 0.000 0.599 68 S N -1.918 113.760 115.700 -0.038 0.000 2.584 68 S HA 0.166 4.779 4.470 -0.005 -0.146 0.280 68 S C -1.341 173.253 174.600 -0.009 0.000 1.162 68 S CA 0.178 58.369 58.200 -0.015 0.000 0.951 68 S CB 1.317 64.508 63.200 -0.015 0.000 1.108 68 S HN -0.651 7.636 8.310 -0.039 0.000 0.464 69 R N 4.384 124.895 120.500 0.018 0.000 2.643 69 R HA 0.242 4.556 4.340 -0.043 0.000 0.269 69 R C -1.793 174.477 176.300 -0.051 0.000 1.037 69 R CA -1.015 55.068 56.100 -0.028 0.000 0.894 69 R CB 4.364 34.634 30.300 -0.050 0.000 1.238 69 R HN 0.130 8.443 8.270 0.072 0.000 0.459 70 K N -0.509 119.805 120.400 -0.144 0.000 2.332 70 K HA -0.148 4.136 4.320 -0.061 0.000 0.246 70 K C -0.374 175.799 176.600 -0.711 0.000 1.066 70 K CA 0.344 56.502 56.287 -0.215 0.000 0.898 70 K CB 0.806 33.233 32.500 -0.121 0.000 1.192 70 K HN -0.041 8.266 8.250 -0.127 -0.133 0.509 71 H N -1.144 117.518 119.070 -0.680 0.000 2.562 71 H HA 0.127 4.189 4.556 -1.109 -0.171 0.352 71 H C 0.370 175.525 175.328 -0.288 0.000 1.125 71 H CA 0.591 56.257 56.048 -0.637 0.000 1.379 71 H CB 1.773 31.395 29.762 -0.233 0.000 1.464 71 H HN -0.409 7.775 8.280 -0.160 0.000 0.563 72 G N 4.593 112.813 108.800 -0.968 0.000 2.726 72 G HA2 0.199 4.043 3.960 -0.477 0.000 0.198 72 G HA3 0.199 3.946 3.960 -0.355 0.000 0.198 72 G C -2.609 171.986 174.900 -0.509 0.000 1.195 72 G CA 0.239 44.988 45.100 -0.585 0.000 0.951 72 G HN -0.242 7.550 8.290 -1.231 -0.240 0.532 73 G N -2.367 106.305 108.800 -0.213 0.000 2.392 73 G HA2 0.229 4.343 3.960 -0.037 0.000 0.260 73 G HA3 0.229 4.171 3.960 -0.029 0.000 0.260 73 G C -2.405 172.474 174.900 -0.035 0.000 1.226 73 G CA 0.594 45.651 45.100 -0.072 0.000 0.913 73 G HN -0.298 7.888 8.290 -0.173 0.000 0.483 74 P HA 0.124 4.545 4.420 0.002 0.000 0.225 74 P C -1.692 175.607 177.300 -0.003 0.000 1.768 74 P CA 0.301 63.405 63.100 0.007 0.000 0.943 74 P CB -1.811 29.905 31.700 0.027 0.000 1.936 75 K N -2.026 118.362 120.400 -0.020 0.000 2.988 75 K HA 0.053 4.365 4.320 -0.013 0.000 0.198 75 K C -0.338 176.242 176.600 -0.033 0.000 1.634 75 K CA 0.091 56.365 56.287 -0.022 0.000 1.307 75 K CB 2.121 34.608 32.500 -0.022 0.000 1.949 75 K HN 0.414 8.549 8.250 -0.035 0.094 0.596 76 D N 0.757 121.125 120.400 -0.054 0.000 2.437 76 D HA 0.205 4.817 4.640 -0.048 0.000 0.259 76 D C -0.854 175.409 176.300 -0.062 0.000 1.118 76 D CA -0.509 53.454 54.000 -0.062 0.000 1.017 76 D CB 2.177 42.924 40.800 -0.088 0.000 1.120 76 D HN -0.350 7.980 8.370 -0.068 0.000 0.541 77 E N -1.936 118.228 120.200 -0.060 0.000 2.447 77 E HA 0.013 4.332 4.350 -0.051 0.000 0.204 77 E C 0.658 177.212 176.600 -0.076 0.000 0.977 77 E CA 0.265 56.632 56.400 -0.056 0.000 0.950 77 E CB 0.921 30.598 29.700 -0.039 0.000 0.975 77 E HN 0.196 8.520 8.360 -0.060 0.000 0.496 78 E N 1.658 121.801 120.200 -0.095 0.000 2.346 78 E HA -0.064 4.227 4.350 -0.099 0.000 0.317 78 E C -1.341 175.140 176.600 -0.199 0.000 1.404 78 E CA -0.872 55.456 56.400 -0.119 0.000 1.534 78 E CB -0.613 29.027 29.700 -0.099 0.000 1.309 78 E HN -0.180 8.584 8.360 -0.090 -0.458 0.499 79 R N -1.766 118.621 120.500 -0.189 0.000 2.664 79 R HA 0.268 4.525 4.340 -0.401 -0.157 0.286 79 R C -0.424 175.778 176.300 -0.163 0.000 0.967 79 R CA -1.908 54.045 56.100 -0.244 0.000 0.933 79 R CB 1.210 31.419 30.300 -0.151 0.000 1.146 79 R HN -0.412 7.707 8.270 -0.126 0.075 0.468 80 H N 0.468 119.536 119.070 -0.003 0.000 2.267 80 H HA -0.244 4.288 4.556 -0.039 0.000 0.297 80 H C 0.208 175.514 175.328 -0.036 0.000 1.080 80 H CA 3.820 59.863 56.048 -0.009 0.000 1.278 80 H CB 0.582 30.378 29.762 0.056 0.000 1.365 80 H HN 0.412 8.902 8.280 -0.249 -0.360 0.489 81 V N -7.702 112.296 119.914 0.139 0.000 4.084 81 V HA -0.134 4.020 4.120 0.057 0.000 0.193 81 V C -1.184 174.981 176.094 0.118 0.000 1.554 81 V CA 1.354 63.710 62.300 0.093 0.000 0.840 81 V CB 1.021 32.894 31.823 0.082 0.000 0.918 81 V HN -0.387 7.916 8.190 0.187 0.000 0.548 82 G N -0.110 108.781 108.800 0.151 0.000 3.088 82 G HA2 -0.035 3.986 3.960 0.102 0.000 0.212 82 G HA3 -0.035 3.993 3.960 0.114 0.000 0.212 82 G C -0.825 174.133 174.900 0.096 0.000 1.173 82 G CA -0.001 45.167 45.100 0.113 0.000 0.779 82 G HN -0.230 8.169 8.290 0.182 0.000 0.540 83 D N 1.558 122.039 120.400 0.135 0.000 2.398 83 D HA -0.020 4.837 4.640 0.361 0.000 0.250 83 D C -0.028 176.374 176.300 0.170 0.000 1.287 83 D CA 0.325 54.448 54.000 0.205 0.000 0.992 83 D CB -1.442 39.424 40.800 0.109 0.000 1.071 83 D HN -0.307 8.051 8.370 0.132 0.092 0.514 84 L N 1.301 122.632 121.223 0.181 0.000 2.341 84 L HA -0.196 4.203 4.340 0.098 0.000 0.214 84 L C 0.880 177.841 176.870 0.150 0.000 1.115 84 L CA 0.663 55.577 54.840 0.123 0.000 0.820 84 L CB 0.130 42.241 42.059 0.085 0.000 0.944 84 L HN -0.175 8.183 8.230 0.213 0.000 0.452 85 G N -3.081 105.850 108.800 0.219 0.000 3.050 85 G HA2 -0.379 3.872 3.960 0.257 0.000 0.234 85 G HA3 -0.379 3.665 3.960 0.139 0.000 0.234 85 G C -2.704 172.296 174.900 0.166 0.000 1.521 85 G CA -0.165 45.055 45.100 0.200 0.000 1.090 85 G HN -0.374 8.096 8.290 0.333 0.020 0.556 86 N N 1.939 120.720 118.700 0.134 0.000 2.591 86 N HA 0.544 5.494 4.740 0.131 -0.131 0.263 86 N C -1.291 174.277 175.510 0.096 0.000 1.308 86 N CA -0.771 52.347 53.050 0.113 0.000 0.837 86 N CB 4.097 42.632 38.487 0.080 0.000 1.548 86 N HN -0.137 8.316 8.380 0.122 0.000 0.493 87 V N -6.263 113.691 119.914 0.067 0.000 2.962 87 V HA 0.461 4.602 4.120 0.035 0.000 0.313 87 V C -0.854 175.269 176.094 0.048 0.000 1.099 87 V CA -2.274 60.040 62.300 0.022 0.000 0.971 87 V CB 3.402 35.170 31.823 -0.092 0.000 1.028 87 V HN 0.864 8.997 8.190 0.079 0.105 0.430 88 T N 6.206 120.781 114.554 0.034 0.000 2.882 88 T HA 0.224 4.709 4.350 0.084 -0.084 0.287 88 T C -0.695 174.034 174.700 0.049 0.000 0.992 88 T CA 0.466 62.599 62.100 0.055 0.000 1.076 88 T CB 0.822 69.707 68.868 0.029 0.000 0.961 88 T HN 0.459 8.706 8.240 0.013 0.000 0.490 89 A N 6.190 129.064 122.820 0.091 0.000 2.342 89 A HA 0.455 4.915 4.320 -0.024 -0.155 0.323 89 A C -1.579 176.020 177.584 0.025 0.000 1.125 89 A CA -2.401 49.651 52.037 0.025 0.000 0.785 89 A CB 2.790 21.781 19.000 -0.016 0.000 1.221 89 A HN 0.654 8.843 8.150 0.146 0.049 0.463 90 D N 3.979 124.378 120.400 -0.003 0.000 2.384 90 D HA -0.064 4.581 4.640 0.008 0.000 0.244 90 D C 1.232 177.533 176.300 0.003 0.000 1.251 90 D CA 0.172 54.173 54.000 0.000 0.000 0.961 90 D CB 1.299 42.094 40.800 -0.009 0.000 1.116 90 D HN 0.298 8.656 8.370 -0.021 0.000 0.484 91 K N -2.469 117.934 120.400 0.004 0.000 2.280 91 K HA -0.239 4.228 4.320 0.015 -0.137 0.202 91 K C 0.359 176.959 176.600 -0.000 0.000 1.047 91 K CA 2.300 58.591 56.287 0.007 0.000 0.942 91 K CB -0.116 32.387 32.500 0.006 0.000 0.739 91 K HN 0.261 8.513 8.250 0.003 0.000 0.457 92 D N -4.160 116.235 120.400 -0.009 0.000 2.317 92 D HA -0.074 4.559 4.640 -0.011 0.000 0.211 92 D C 0.246 176.531 176.300 -0.025 0.000 0.966 92 D CA 0.291 54.282 54.000 -0.015 0.000 0.876 92 D CB 0.527 41.317 40.800 -0.017 0.000 0.927 92 D HN -0.404 7.889 8.370 -0.010 0.071 0.519 93 G N -1.085 107.695 108.800 -0.033 0.000 2.140 93 G HA2 -0.355 3.628 3.960 -0.062 0.000 0.211 93 G HA3 -0.355 3.657 3.960 -0.060 -0.088 0.211 93 G C -1.481 173.362 174.900 -0.094 0.000 1.013 93 G CA 0.027 45.089 45.100 -0.063 0.000 0.705 93 G HN -0.016 8.073 8.290 -0.022 0.187 0.508 94 V N 1.035 120.906 119.914 -0.072 0.000 2.350 94 V HA 0.443 4.704 4.120 -0.089 -0.195 0.276 94 V C -1.354 174.688 176.094 -0.087 0.000 1.028 94 V CA -0.587 61.667 62.300 -0.076 0.000 0.860 94 V CB 0.686 32.481 31.823 -0.048 0.000 0.990 94 V HN -0.814 7.346 8.190 -0.050 0.000 0.453 95 A N 8.405 131.149 122.820 -0.127 0.000 2.260 95 A HA 0.519 4.928 4.320 -0.085 -0.140 0.314 95 A C -1.954 175.562 177.584 -0.114 0.000 1.257 95 A CA -2.114 49.846 52.037 -0.128 0.000 0.871 95 A CB 2.224 21.104 19.000 -0.201 0.000 1.166 95 A HN 0.975 8.922 8.150 -0.144 0.116 0.522 96 D N 3.802 124.158 120.400 -0.072 0.000 2.264 96 D HA 0.451 5.213 4.640 -0.038 -0.145 0.249 96 D C -0.932 175.338 176.300 -0.050 0.000 1.070 96 D CA -0.152 53.821 54.000 -0.045 0.000 0.912 96 D CB 2.273 43.061 40.800 -0.020 0.000 1.193 96 D HN 0.028 8.363 8.370 -0.058 0.000 0.427 97 V N 4.211 124.114 119.914 -0.018 0.000 2.789 97 V HA 0.301 4.427 4.120 0.009 0.000 0.311 97 V C -1.394 174.756 176.094 0.094 0.000 1.073 97 V CA -1.229 61.080 62.300 0.015 0.000 0.921 97 V CB 3.592 35.405 31.823 -0.017 0.000 1.009 97 V HN 0.299 8.497 8.190 0.014 0.000 0.426 98 S N 5.350 121.109 115.700 0.099 0.000 2.325 98 S HA 0.532 5.283 4.470 0.226 -0.146 0.228 98 S C -1.502 173.157 174.600 0.099 0.000 0.942 98 S CA 0.226 58.503 58.200 0.129 0.000 1.070 98 S CB 0.640 63.879 63.200 0.065 0.000 1.232 98 S HN 0.191 8.547 8.310 0.076 0.000 0.405 99 I N 3.628 124.268 120.570 0.117 0.000 3.434 99 I HA 0.407 4.623 4.170 0.077 0.000 0.317 99 I C -2.752 173.426 176.117 0.102 0.000 1.230 99 I CA -1.150 60.206 61.300 0.093 0.000 0.918 99 I CB 4.582 42.633 38.000 0.085 0.000 1.337 99 I HN 0.784 9.081 8.210 0.146 0.000 0.482 100 E N 0.257 120.508 120.200 0.086 0.000 2.260 100 E HA 0.511 5.135 4.350 0.098 -0.215 0.266 100 E C -1.906 174.739 176.600 0.074 0.000 0.887 100 E CA -1.902 54.550 56.400 0.087 0.000 0.777 100 E CB 2.711 32.462 29.700 0.084 0.000 1.205 100 E HN -0.035 8.369 8.360 0.074 0.000 0.414 101 D N 3.696 124.144 120.400 0.079 0.000 2.269 101 D HA 0.321 4.999 4.640 0.063 0.000 0.244 101 D C -0.325 176.014 176.300 0.064 0.000 0.992 101 D CA -2.743 51.300 54.000 0.071 0.000 0.894 101 D CB 2.828 43.678 40.800 0.082 0.000 1.248 101 D HN 0.277 8.701 8.370 0.090 0.000 0.468 102 S N 2.434 118.164 115.700 0.051 0.000 2.559 102 S HA 0.194 4.689 4.470 0.043 0.000 0.226 102 S C -0.190 174.431 174.600 0.035 0.000 1.000 102 S CA 0.709 58.933 58.200 0.041 0.000 0.948 102 S CB 0.704 63.922 63.200 0.031 0.000 0.870 102 S HN 0.375 8.715 8.310 0.049 0.000 0.497 103 V N 2.219 122.158 119.914 0.042 0.000 3.590 103 V HA -0.018 4.116 4.120 0.024 0.000 0.265 103 V C -0.731 175.388 176.094 0.042 0.000 1.239 103 V CA 0.880 63.203 62.300 0.038 0.000 1.117 103 V CB 0.666 32.517 31.823 0.045 0.000 0.818 103 V HN 0.156 8.821 8.190 0.051 -0.444 0.451 104 I N -6.067 114.533 120.570 0.049 0.000 3.264 104 I HA 0.432 4.624 4.170 0.037 0.000 0.315 104 I C -2.209 173.932 176.117 0.040 0.000 1.154 104 I CA -2.156 59.171 61.300 0.045 0.000 0.962 104 I CB 2.451 40.480 38.000 0.048 0.000 1.265 104 I HN -0.650 7.548 8.210 0.055 0.045 0.463 105 S N -0.557 115.161 115.700 0.029 0.000 2.649 105 S HA 0.433 4.989 4.470 0.037 -0.064 0.274 105 S C 0.469 175.070 174.600 0.002 0.000 1.176 105 S CA -0.645 57.571 58.200 0.028 0.000 0.988 105 S CB 2.249 65.470 63.200 0.035 0.000 1.071 105 S HN -0.132 8.193 8.310 0.026 0.000 0.478 106 L N 2.480 123.691 121.223 -0.019 0.000 2.416 106 L HA 0.324 4.710 4.340 -0.087 -0.099 0.216 106 L C -0.092 176.760 176.870 -0.030 0.000 1.098 106 L CA 0.956 55.759 54.840 -0.062 0.000 0.840 106 L CB 0.320 42.307 42.059 -0.119 0.000 0.981 106 L HN 0.209 8.562 8.230 0.007 -0.118 0.462 107 S N -0.482 115.218 115.700 -0.000 0.000 2.730 107 S HA 0.070 4.539 4.470 -0.001 0.000 0.284 107 S C 0.480 175.091 174.600 0.018 0.000 1.153 107 S CA -0.598 57.607 58.200 0.008 0.000 0.995 107 S CB 1.450 64.661 63.200 0.019 0.000 1.058 107 S HN -0.094 8.596 8.310 0.012 -0.373 0.552 108 G N 1.533 110.345 108.800 0.020 0.000 2.804 108 G HA2 -0.372 3.603 3.960 0.025 0.000 0.230 108 G HA3 -0.372 3.608 3.960 0.034 0.000 0.230 108 G C 0.228 175.153 174.900 0.042 0.000 1.386 108 G CA -0.255 44.863 45.100 0.029 0.000 0.875 108 G HN 0.049 8.347 8.290 0.014 0.000 0.557 109 D N 0.496 120.932 120.400 0.060 0.000 2.653 109 D HA -0.357 4.315 4.640 0.053 0.000 0.199 109 D C 0.708 177.065 176.300 0.095 0.000 1.042 109 D CA 2.964 57.017 54.000 0.089 0.000 0.876 109 D CB 0.139 41.021 40.800 0.137 0.000 1.010 109 D HN 0.493 8.895 8.370 0.052 0.000 0.473 110 H N -2.085 116.979 119.070 -0.009 0.000 2.535 110 H HA 0.065 4.613 4.556 -0.014 0.000 0.273 110 H C -0.372 174.929 175.328 -0.045 0.000 0.983 110 H CA 0.049 56.087 56.048 -0.017 0.000 1.238 110 H CB 0.405 30.166 29.762 -0.001 0.000 1.412 110 H HN -0.144 8.293 8.280 0.262 0.000 0.562 111 S N -0.389 115.331 115.700 0.032 0.000 3.247 111 S HA -0.314 4.192 4.470 -0.025 -0.052 0.341 111 S C 0.616 175.169 174.600 -0.078 0.000 0.924 111 S CA 0.765 58.946 58.200 -0.032 0.000 1.323 111 S CB -1.008 62.165 63.200 -0.046 0.000 0.918 111 S HN -0.196 8.000 8.310 0.058 0.149 0.523 112 I N -1.912 118.607 120.570 -0.085 0.000 2.848 112 I HA -0.026 4.051 4.170 -0.155 0.000 0.274 112 I C -0.988 174.995 176.117 -0.223 0.000 1.049 112 I CA -0.208 61.002 61.300 -0.149 0.000 2.038 112 I CB -2.083 35.839 38.000 -0.130 0.000 1.403 112 I HN 0.088 8.165 8.210 -0.045 0.105 0.847 113 I N 0.566 121.019 120.570 -0.194 0.000 3.269 113 I HA -0.318 3.696 4.170 -0.260 0.000 0.287 113 I C 1.513 177.513 176.117 -0.196 0.000 1.152 113 I CA -0.168 61.010 61.300 -0.204 0.000 1.263 113 I CB -0.291 37.620 38.000 -0.147 0.000 1.439 113 I HN 0.015 8.050 8.210 -0.156 0.081 0.637 114 G N 2.542 111.239 108.800 -0.173 0.000 2.640 114 G HA2 -0.485 3.407 3.960 -0.114 0.000 0.226 114 G HA3 -0.485 3.393 3.960 -0.136 0.000 0.226 114 G C -0.065 174.746 174.900 -0.148 0.000 1.222 114 G CA 0.210 45.225 45.100 -0.142 0.000 0.729 114 G HN 0.730 8.825 8.290 -0.169 0.093 0.516 115 R N 3.706 124.089 120.500 -0.194 0.000 2.547 115 R HA -0.344 3.886 4.340 -0.184 0.000 0.269 115 R C -0.324 175.907 176.300 -0.116 0.000 0.968 115 R CA 1.186 57.175 56.100 -0.185 0.000 1.101 115 R CB -0.237 29.921 30.300 -0.236 0.000 0.898 115 R HN -0.190 7.833 8.270 -0.223 0.112 0.416 116 T N 5.960 120.481 114.554 -0.056 0.000 2.821 116 T HA 0.207 4.655 4.350 -0.031 -0.116 0.307 116 T C -1.119 173.595 174.700 0.023 0.000 1.034 116 T CA -0.263 61.827 62.100 -0.018 0.000 0.953 116 T CB 0.791 69.654 68.868 -0.007 0.000 0.968 116 T HN -0.252 7.961 8.240 -0.044 0.000 0.462 117 L N 7.902 129.131 121.223 0.011 0.000 2.452 117 L HA 0.118 4.638 4.340 0.057 -0.146 0.267 117 L C -1.077 175.769 176.870 -0.040 0.000 1.188 117 L CA 0.879 55.724 54.840 0.009 0.000 0.821 117 L CB 1.027 43.074 42.059 -0.021 0.000 1.102 117 L HN 0.555 8.790 8.230 0.009 0.000 0.470 118 V N 0.031 119.883 119.914 -0.103 0.000 2.656 118 V HA 0.439 4.620 4.120 -0.171 -0.163 0.307 118 V C -1.848 174.214 176.094 -0.053 0.000 1.051 118 V CA -1.143 60.996 62.300 -0.269 0.000 0.893 118 V CB 3.024 34.337 31.823 -0.851 0.000 0.999 118 V HN -0.135 8.069 8.190 0.024 0.000 0.426 119 V N 5.524 125.445 119.914 0.013 0.000 2.394 119 V HA 0.378 4.720 4.120 0.370 0.000 0.282 119 V C -1.785 174.317 176.094 0.012 0.000 1.031 119 V CA -2.492 59.892 62.300 0.141 0.000 0.881 119 V CB 2.365 34.244 31.823 0.094 0.000 0.982 119 V HN 0.771 8.928 8.190 -0.054 0.000 0.451 120 H N 8.431 127.630 119.070 0.215 0.000 2.495 120 H HA 0.315 4.976 4.556 0.175 0.000 0.350 120 H C 0.693 176.175 175.328 0.256 0.000 1.202 120 H CA -0.322 55.852 56.048 0.210 0.000 1.322 120 H CB 2.796 32.704 29.762 0.243 0.000 1.544 120 H HN 0.699 9.230 8.280 0.418 0.000 0.565 121 E N 1.965 122.366 120.200 0.335 0.000 2.014 121 E HA -0.232 4.364 4.350 0.410 0.000 0.190 121 E C 0.816 177.445 176.600 0.049 0.000 0.980 121 E CA 2.755 59.316 56.400 0.268 0.000 0.807 121 E CB 0.615 30.416 29.700 0.168 0.000 0.770 121 E HN 0.445 9.000 8.360 0.325 0.000 0.451 122 K N -1.711 118.702 120.400 0.022 0.000 2.148 122 K HA 0.234 4.441 4.320 -0.188 0.000 0.239 122 K C -0.925 175.623 176.600 -0.087 0.000 1.018 122 K CA -0.988 55.250 56.287 -0.083 0.000 0.923 122 K CB 1.342 33.833 32.500 -0.015 0.000 1.117 122 K HN 0.155 8.379 8.250 0.105 0.090 0.477 123 A N -0.599 122.166 122.820 -0.091 0.000 2.440 123 A HA -0.126 4.219 4.320 -0.055 -0.059 0.251 123 A C -0.386 177.218 177.584 0.033 0.000 1.089 123 A CA 0.185 52.199 52.037 -0.039 0.000 0.779 123 A CB 0.097 19.078 19.000 -0.032 0.000 1.022 123 A HN 0.174 8.269 8.150 -0.091 0.000 0.492 124 D N 2.197 122.657 120.400 0.099 0.000 2.472 124 D HA -0.251 4.621 4.640 0.165 -0.132 0.248 124 D C 0.074 176.460 176.300 0.143 0.000 1.174 124 D CA 0.789 54.903 54.000 0.190 0.000 0.883 124 D CB 0.221 41.243 40.800 0.369 0.000 1.149 124 D HN 0.173 8.603 8.370 0.100 0.000 0.488 125 D N 5.181 125.656 120.400 0.125 0.000 2.371 125 D HA -0.167 4.509 4.640 0.060 0.000 0.221 125 D C 1.495 177.852 176.300 0.095 0.000 0.986 125 D CA 0.965 55.017 54.000 0.087 0.000 0.899 125 D CB 0.705 41.541 40.800 0.059 0.000 0.902 125 D HN 0.281 8.611 8.370 0.115 0.109 0.530 126 L N -4.711 116.596 121.223 0.139 0.000 4.232 126 L HA -0.353 3.992 4.340 -0.056 -0.038 0.415 126 L C 0.496 177.387 176.870 0.035 0.000 1.168 126 L CA 0.871 55.730 54.840 0.030 0.000 0.966 126 L CB -2.883 39.172 42.059 -0.007 0.000 2.052 126 L HN 0.493 9.257 8.230 0.244 -0.387 0.887 127 G N -2.857 106.062 108.800 0.200 0.000 2.338 127 G HA2 -0.447 3.679 3.960 0.167 0.000 0.296 127 G HA3 -0.447 3.655 3.960 0.209 -0.016 0.296 127 G C -0.384 174.546 174.900 0.050 0.000 1.040 127 G CA 1.123 46.325 45.100 0.170 0.000 1.004 127 G HN 0.338 8.772 8.290 0.271 0.018 0.509 128 K N -2.173 118.249 120.400 0.037 0.000 2.367 128 K HA 0.142 4.465 4.320 0.006 0.000 0.195 128 K C 0.849 177.457 176.600 0.013 0.000 1.060 128 K CA -0.255 56.041 56.287 0.015 0.000 1.022 128 K CB 0.450 32.956 32.500 0.011 0.000 0.894 128 K HN 0.037 8.702 8.250 0.053 -0.383 0.540 129 G N -1.766 107.044 108.800 0.018 0.000 2.505 129 G HA2 -0.231 3.735 3.960 0.009 0.000 0.220 129 G HA3 -0.231 3.735 3.960 0.009 0.000 0.220 129 G C 0.478 175.380 174.900 0.005 0.000 1.145 129 G CA 1.225 46.331 45.100 0.010 0.000 0.761 129 G HN 0.116 8.966 8.290 0.028 -0.543 0.571 130 G N -0.331 108.471 108.800 0.004 0.000 2.203 130 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.231 130 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.231 130 G C -1.388 173.511 174.900 -0.003 0.000 1.058 130 G CA -0.472 44.628 45.100 -0.000 0.000 0.781 130 G HN -0.094 8.199 8.290 0.008 0.002 0.496 131 N N -1.975 116.722 118.700 -0.004 0.000 2.571 131 N HA 0.157 4.893 4.740 -0.007 0.000 0.273 131 N C -0.694 174.807 175.510 -0.014 0.000 1.340 131 N CA -1.719 51.326 53.050 -0.008 0.000 0.789 131 N CB 2.509 40.992 38.487 -0.007 0.000 1.514 131 N HN -0.145 8.232 8.380 -0.004 0.000 0.499 132 E N 1.247 121.437 120.200 -0.016 0.000 2.055 132 E HA -0.449 3.889 4.350 -0.020 0.000 0.209 132 E C 2.206 178.780 176.600 -0.043 0.000 1.036 132 E CA 4.140 60.525 56.400 -0.024 0.000 0.849 132 E CB -0.036 29.651 29.700 -0.021 0.000 0.767 132 E HN 0.607 8.960 8.360 -0.013 0.000 0.461 133 E N -2.415 117.757 120.200 -0.046 0.000 2.265 133 E HA -0.205 4.084 4.350 -0.102 0.000 0.196 133 E C 2.323 178.861 176.600 -0.103 0.000 0.996 133 E CA 2.534 58.890 56.400 -0.074 0.000 0.832 133 E CB -0.863 28.811 29.700 -0.043 0.000 0.756 133 E HN 0.480 8.821 8.360 -0.032 0.000 0.491 134 S N 0.588 116.254 115.700 -0.057 0.000 2.345 134 S HA -0.188 4.334 4.470 -0.045 -0.079 0.220 134 S C 2.054 176.645 174.600 -0.016 0.000 1.031 134 S CA 3.645 61.826 58.200 -0.031 0.000 0.996 134 S CB -0.606 62.597 63.200 0.005 0.000 0.882 134 S HN 0.201 8.314 8.310 -0.036 0.175 0.445 135 T N -2.281 112.267 114.554 -0.009 0.000 3.072 135 T HA -0.150 4.238 4.350 0.063 0.000 0.266 135 T C 1.755 176.478 174.700 0.039 0.000 1.127 135 T CA 2.863 64.978 62.100 0.025 0.000 1.107 135 T CB -0.261 68.612 68.868 0.009 0.000 0.910 135 T HN -0.025 8.136 8.240 -0.019 0.068 0.513 136 K N 0.014 120.361 120.400 -0.087 0.000 2.190 136 K HA -0.026 4.253 4.320 -0.068 0.000 0.202 136 K C 0.467 176.700 176.600 -0.612 0.000 1.045 136 K CA 2.788 58.957 56.287 -0.197 0.000 0.976 136 K CB 1.432 33.820 32.500 -0.187 0.000 0.849 136 K HN 0.297 8.263 8.250 -0.106 0.220 0.468 137 T N -8.575 105.562 114.554 -0.696 0.000 3.041 137 T HA 0.256 3.655 4.350 -1.584 0.000 0.276 137 T C 0.557 174.641 174.700 -1.026 0.000 0.948 137 T CA -0.668 60.854 62.100 -0.963 0.000 0.885 137 T CB 2.716 71.371 68.868 -0.354 0.000 1.175 137 T HN -0.102 7.757 8.240 -0.426 0.125 0.529 138 G N 2.973 111.348 108.800 -0.708 0.000 2.225 138 G HA2 -0.433 3.634 3.960 0.070 0.000 0.264 138 G HA3 -0.433 3.780 3.960 0.071 -0.210 0.264 138 G C -0.392 174.457 174.900 -0.084 0.000 1.060 138 G CA 0.100 45.114 45.100 -0.144 0.000 0.833 138 G HN -0.032 7.833 8.290 -0.519 0.113 0.498 139 N N -2.677 115.956 118.700 -0.112 0.000 2.701 139 N HA -0.506 4.207 4.740 -0.045 0.000 0.250 139 N C -0.858 174.635 175.510 -0.027 0.000 1.046 139 N CA 1.816 54.838 53.050 -0.048 0.000 0.733 139 N CB -1.086 37.391 38.487 -0.016 0.000 0.973 139 N HN 0.285 8.455 8.380 -0.163 0.112 0.541 140 A N -5.503 117.267 122.820 -0.083 0.000 2.072 140 A HA 0.018 4.333 4.320 -0.009 0.000 0.216 140 A C -1.259 176.384 177.584 0.097 0.000 1.156 140 A CA 0.839 52.837 52.037 -0.066 0.000 0.701 140 A CB 1.287 20.087 19.000 -0.333 0.000 0.816 140 A HN -0.635 7.393 8.150 -0.173 0.018 0.458 141 G N -4.035 104.876 108.800 0.185 0.000 2.348 141 G HA2 -0.189 3.859 3.960 0.147 0.000 0.606 141 G HA3 -0.189 3.915 3.960 0.240 0.000 0.606 141 G C -1.375 173.714 174.900 0.316 0.000 1.466 141 G CA -0.776 44.465 45.100 0.235 0.000 0.950 141 G HN -0.475 7.894 8.290 0.132 0.000 0.657 142 S N 3.009 118.816 115.700 0.178 0.000 3.870 142 S HA -0.061 4.493 4.470 0.140 0.000 0.198 142 S C -0.156 174.492 174.600 0.080 0.000 1.336 142 S CA -0.307 57.968 58.200 0.125 0.000 1.049 142 S CB -1.161 62.086 63.200 0.079 0.000 1.412 142 S HN 0.409 8.801 8.310 0.136 0.000 0.448 143 R N -1.705 118.829 120.500 0.057 0.000 2.992 143 R HA -0.427 3.745 4.340 -0.279 0.000 0.263 143 R C -0.617 175.645 176.300 -0.063 0.000 0.902 143 R CA 0.635 56.675 56.100 -0.100 0.000 0.667 143 R CB -2.893 27.354 30.300 -0.089 0.000 1.504 143 R HN 0.253 8.546 8.270 0.174 0.082 0.489 144 L N -2.593 118.609 121.223 -0.035 0.000 1.994 144 L HA -0.264 4.080 4.340 0.007 0.000 0.208 144 L C 0.091 176.943 176.870 -0.031 0.000 1.071 144 L CA 2.511 57.347 54.840 -0.007 0.000 0.745 144 L CB 0.405 42.477 42.059 0.023 0.000 0.892 144 L HN -0.213 7.999 8.230 -0.030 0.000 0.431 145 A N -8.677 114.114 122.820 -0.048 0.000 2.587 145 A HA 0.403 4.802 4.320 -0.040 -0.103 0.293 145 A C -2.535 175.017 177.584 -0.052 0.000 1.087 145 A CA -1.123 50.889 52.037 -0.042 0.000 0.692 145 A CB 2.824 21.806 19.000 -0.030 0.000 1.291 145 A HN -0.659 7.454 8.150 -0.062 0.000 0.407 146 c N -5.905 112.671 118.600 -0.040 0.000 3.216 146 c HA 0.884 5.552 4.570 -0.025 -0.113 0.346 146 c C -1.128 172.949 174.090 -0.022 0.000 1.384 146 c CA -1.364 54.937 56.329 -0.046 0.000 1.208 146 c CB 3.251 45.697 42.510 -0.106 0.000 1.483 146 c HN 0.819 8.962 8.230 -0.032 0.068 0.453 147 G N -1.231 107.559 108.800 -0.016 0.000 2.696 147 G HA2 0.253 4.204 3.960 -0.015 0.000 0.151 147 G HA3 0.253 4.386 3.960 0.005 -0.170 0.151 147 G C -3.693 171.197 174.900 -0.017 0.000 1.197 147 G CA 0.714 45.808 45.100 -0.009 0.000 1.053 147 G HN -0.037 8.239 8.290 -0.023 0.000 0.546 148 K N -1.582 118.808 120.400 -0.017 0.000 2.546 148 K HA 0.559 5.024 4.320 -0.053 -0.176 0.264 148 K C -1.619 174.948 176.600 -0.054 0.000 0.937 148 K CA -1.303 54.958 56.287 -0.043 0.000 0.833 148 K CB 3.603 36.074 32.500 -0.048 0.000 1.378 148 K HN -0.192 8.055 8.250 -0.004 0.000 0.432 149 I N 1.859 122.358 120.570 -0.119 0.000 2.421 149 I HA 0.081 4.335 4.170 -0.122 -0.158 0.291 149 I C -0.145 175.884 176.117 -0.146 0.000 1.089 149 I CA -0.019 61.167 61.300 -0.189 0.000 1.354 149 I CB -0.168 37.579 38.000 -0.422 0.000 1.413 149 I HN 0.695 8.720 8.210 -0.138 0.102 0.513 150 G N 7.384 116.131 108.800 -0.088 0.000 2.332 150 G HA2 0.312 4.228 3.960 -0.073 0.000 0.310 150 G HA3 0.312 4.247 3.960 -0.041 0.000 0.310 150 G C -2.124 172.736 174.900 -0.067 0.000 1.123 150 G CA -1.352 43.708 45.100 -0.067 0.000 0.873 150 G HN 0.938 9.195 8.290 -0.055 0.000 0.460 151 K N 5.692 126.051 120.400 -0.069 0.000 2.491 151 K HA -0.425 3.855 4.320 -0.066 0.000 0.279 151 K C -0.637 175.947 176.600 -0.027 0.000 1.026 151 K CA 1.251 57.506 56.287 -0.053 0.000 1.070 151 K CB 0.006 32.476 32.500 -0.049 0.000 0.887 151 K HN 0.452 8.660 8.250 -0.070 0.000 0.481 152 A N 7.166 129.978 122.820 -0.013 0.000 1.938 152 A HA 0.124 4.446 4.320 0.003 0.000 0.207 152 A C -1.094 176.495 177.584 0.008 0.000 1.292 152 A CA 0.614 52.653 52.037 0.003 0.000 0.700 152 A CB 1.708 20.716 19.000 0.013 0.000 0.947 152 A HN 0.541 8.578 8.150 -0.017 0.103 0.476 153 Q N 0.000 119.806 119.800 0.009 0.000 2.315 153 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 153 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 153 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 153 Q HN 0.000 8.151 8.270 0.007 0.124 0.481