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 1a34_1_A DATA FIRST_RESID 13 DATA SEQUENCE TGDNSNVVTM IRAGSYPKVN PTPTWVRAIP FEVSVQSGIA FKVPVGSLFS DATA SEQUENCE ANFRTDSFTS VTVMSVRAWT QLTPPVNEYS FVRLKPLFKT GDSTEEFEGR DATA SEQUENCE ASNINTRASV GYRIPTNLRQ NTVAADNVCE VRSNCRQVAL VISCCFN 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 13 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 13 T C 0.000 174.699 174.700 -0.001 0.000 1.109 13 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 13 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 14 G N 3.124 111.923 108.800 -0.001 0.000 4.933 14 G HA2 -0.271 3.689 3.960 0.001 0.000 0.285 14 G HA3 -0.271 3.689 3.960 0.001 0.000 0.285 14 G C -0.702 174.198 174.900 0.000 0.000 1.596 14 G CA -0.117 44.983 45.100 0.000 0.000 1.081 14 G HN 0.001 8.290 8.290 -0.002 0.000 0.710 15 D N 0.376 120.776 120.400 0.000 0.000 4.316 15 D HA 0.021 4.661 4.640 -0.000 0.000 0.371 15 D C -1.370 174.930 176.300 0.000 0.000 1.672 15 D CA 0.052 54.052 54.000 0.000 0.000 0.942 15 D CB 0.179 40.979 40.800 0.001 0.000 1.461 15 D HN -0.163 8.207 8.370 0.000 0.000 0.579 16 N N -2.151 116.549 118.700 0.001 0.000 2.949 16 N HA -0.271 4.470 4.740 0.001 0.000 0.180 16 N C -1.539 173.971 175.510 0.000 0.000 1.101 16 N CA 0.412 53.463 53.050 0.001 0.000 1.016 16 N CB -0.346 38.142 38.487 0.001 0.000 0.978 16 N HN 0.230 8.610 8.380 0.001 0.000 0.558 17 S N -0.225 115.475 115.700 0.000 0.000 2.531 17 S HA -0.029 4.441 4.470 -0.000 0.000 0.279 17 S C -0.190 174.410 174.600 0.000 0.000 1.305 17 S CA 0.999 59.199 58.200 -0.000 0.000 1.058 17 S CB 0.425 63.625 63.200 -0.000 0.000 0.899 17 S HN -0.165 7.953 8.310 0.000 0.192 0.493 18 N N 6.107 124.808 118.700 0.000 0.000 2.184 18 N HA 0.093 4.833 4.740 0.000 0.000 0.206 18 N C -0.887 174.623 175.510 0.000 0.000 1.151 18 N CA 0.072 53.122 53.050 0.000 0.000 0.878 18 N CB 0.692 39.179 38.487 0.000 0.000 1.014 18 N HN 0.390 8.770 8.380 0.000 0.000 0.512 19 V N -3.165 116.749 119.914 -0.000 0.000 3.141 19 V HA 0.399 4.519 4.120 -0.000 0.000 0.312 19 V C -1.135 174.958 176.094 -0.001 0.000 1.157 19 V CA -1.587 60.712 62.300 -0.000 0.000 1.041 19 V CB 2.062 33.885 31.823 -0.000 0.000 1.071 19 V HN -0.598 7.592 8.190 -0.000 0.000 0.441 20 V N -0.908 119.005 119.914 -0.001 0.000 2.740 20 V HA 0.112 4.231 4.120 -0.002 0.000 0.303 20 V C -0.708 175.385 176.094 -0.001 0.000 1.054 20 V CA 1.211 63.510 62.300 -0.001 0.000 1.106 20 V CB -0.009 31.813 31.823 -0.001 0.000 0.957 20 V HN 0.221 8.411 8.190 -0.001 0.000 0.486 21 T N 2.521 117.074 114.554 -0.002 0.000 2.906 21 T HA 0.198 4.547 4.350 -0.001 0.000 0.295 21 T C -0.826 173.873 174.700 -0.002 0.000 1.061 21 T CA -1.225 60.874 62.100 -0.002 0.000 1.000 21 T CB 1.316 70.183 68.868 -0.002 0.000 1.103 21 T HN -0.238 8.001 8.240 -0.002 0.000 0.486 22 M N 3.302 122.901 119.600 -0.002 0.000 2.238 22 M HA 0.079 4.557 4.480 -0.002 0.000 0.347 22 M C -0.685 175.613 176.300 -0.003 0.000 1.173 22 M CA 0.033 55.332 55.300 -0.002 0.000 1.147 22 M CB 0.898 33.497 32.600 -0.001 0.000 1.547 22 M HN 0.027 8.316 8.290 -0.002 0.000 0.455 23 I N 3.917 124.484 120.570 -0.005 0.000 2.378 23 I HA 0.116 4.282 4.170 -0.007 0.000 0.291 23 I C -0.222 175.891 176.117 -0.006 0.000 0.992 23 I CA -0.399 60.897 61.300 -0.007 0.000 1.154 23 I CB 1.375 39.368 38.000 -0.010 0.000 1.315 23 I HN 0.196 8.403 8.210 -0.004 0.000 0.448 24 R N 8.571 129.068 120.500 -0.006 0.000 3.701 24 R HA 0.076 4.415 4.340 -0.002 0.000 0.210 24 R C -0.605 175.692 176.300 -0.006 0.000 1.598 24 R CA -0.746 55.352 56.100 -0.004 0.000 1.427 24 R CB -2.017 28.281 30.300 -0.003 0.000 1.339 24 R HN 0.397 8.663 8.270 -0.006 0.000 0.720 25 A N 2.131 124.947 122.820 -0.007 0.000 2.520 25 A HA -0.125 4.184 4.320 -0.019 0.000 0.235 25 A C 0.126 177.708 177.584 -0.004 0.000 1.065 25 A CA 0.477 52.508 52.037 -0.011 0.000 0.764 25 A CB 0.462 19.456 19.000 -0.011 0.000 1.002 25 A HN -0.195 7.901 8.150 -0.005 0.050 0.502 26 G N 0.280 109.076 108.800 -0.008 0.000 3.271 26 G HA2 0.069 4.032 3.960 0.006 0.000 0.174 26 G HA3 0.069 4.027 3.960 -0.003 0.000 0.174 26 G C -0.233 174.675 174.900 0.013 0.000 1.385 26 G CA -0.346 44.755 45.100 0.001 0.000 0.979 26 G HN 0.228 8.506 8.290 -0.020 0.000 0.610 27 S N -0.515 115.196 115.700 0.018 0.000 2.614 27 S HA -0.036 4.473 4.470 0.065 0.000 0.265 27 S C -0.728 173.903 174.600 0.053 0.000 1.303 27 S CA -0.277 57.952 58.200 0.048 0.000 1.000 27 S CB 0.890 64.118 63.200 0.046 0.000 0.935 27 S HN -0.206 8.110 8.310 0.009 0.000 0.551 28 Y N 3.801 124.100 120.300 -0.003 0.000 2.632 28 Y HA -0.084 4.464 4.550 -0.004 0.000 0.329 28 Y C -1.248 174.651 175.900 -0.003 0.000 1.174 28 Y CA -1.100 56.998 58.100 -0.003 0.000 1.469 28 Y CB 0.463 38.920 38.460 -0.004 0.000 1.242 28 Y HN 0.181 8.591 8.280 0.216 0.000 0.540 29 P HA 0.123 4.483 4.420 -0.100 0.000 0.279 29 P C -1.523 175.702 177.300 -0.125 0.000 1.276 29 P CA -0.975 61.983 63.100 -0.236 0.000 0.801 29 P CB 1.268 32.808 31.700 -0.266 0.000 1.127 30 K N -0.159 120.218 120.400 -0.037 0.000 2.350 30 K HA 0.100 4.468 4.320 0.080 0.000 0.279 30 K C -0.547 176.048 176.600 -0.008 0.000 1.027 30 K CA -0.196 56.104 56.287 0.021 0.000 0.969 30 K CB -0.093 32.417 32.500 0.018 0.000 0.954 30 K HN 0.027 8.251 8.250 -0.042 0.000 0.474 31 V N 0.053 119.993 119.914 0.042 0.000 3.141 31 V HA 0.435 4.544 4.120 -0.017 0.000 0.312 31 V C -0.884 175.229 176.094 0.032 0.000 1.157 31 V CA -1.888 60.425 62.300 0.023 0.000 1.041 31 V CB 2.998 34.859 31.823 0.064 0.000 1.071 31 V HN -0.051 8.192 8.190 0.087 0.000 0.441 32 N N 1.661 120.370 118.700 0.014 0.000 2.655 32 N HA 0.298 5.049 4.740 0.017 0.000 0.277 32 N C -1.587 173.918 175.510 -0.008 0.000 1.177 32 N CA -0.756 52.300 53.050 0.010 0.000 0.882 32 N CB 1.121 39.616 38.487 0.012 0.000 1.481 32 N HN 0.042 8.423 8.380 0.001 0.000 0.547 33 P HA 0.076 4.477 4.420 -0.033 0.000 0.229 33 P C -0.841 176.425 177.300 -0.057 0.000 1.160 33 P CA 0.655 63.737 63.100 -0.031 0.000 0.777 33 P CB 0.528 32.214 31.700 -0.024 0.000 0.814 34 T N -0.607 113.917 114.554 -0.051 0.000 3.327 34 T HA 0.394 4.671 4.350 -0.122 0.000 0.373 34 T C -1.683 173.004 174.700 -0.022 0.000 1.589 34 T CA -3.353 58.699 62.100 -0.080 0.000 1.497 34 T CB 0.403 69.211 68.868 -0.099 0.000 1.032 34 T HN -0.566 7.859 8.240 -0.028 -0.202 0.640 35 P HA 0.163 4.632 4.420 0.081 0.000 0.277 35 P C -1.053 176.395 177.300 0.246 0.000 1.271 35 P CA -0.569 62.575 63.100 0.074 0.000 0.795 35 P CB 0.398 32.104 31.700 0.009 0.000 1.101 36 T N -4.277 110.434 114.554 0.262 0.000 2.788 36 T HA -0.027 4.751 4.350 0.557 -0.093 0.287 36 T C -1.369 173.575 174.700 0.406 0.000 1.007 36 T CA -0.126 62.197 62.100 0.372 0.000 1.005 36 T CB 1.154 70.162 68.868 0.233 0.000 1.012 36 T HN -0.056 8.287 8.240 0.172 0.000 0.530 37 W N 1.771 123.175 121.300 0.174 0.000 3.326 37 W HA 0.182 4.922 4.660 0.132 0.000 0.333 37 W C -2.518 174.066 176.519 0.108 0.000 1.108 37 W CA -0.604 56.827 57.345 0.142 0.000 1.245 37 W CB 2.686 32.253 29.460 0.178 0.000 1.331 37 W HN 0.186 8.585 8.180 0.365 0.000 0.464 38 V N 8.203 128.326 119.914 0.348 0.000 2.461 38 V HA 0.545 4.877 4.120 0.063 -0.174 0.275 38 V C -0.045 176.031 176.094 -0.031 0.000 1.047 38 V CA -0.478 61.891 62.300 0.115 0.000 0.955 38 V CB 0.111 31.995 31.823 0.102 0.000 0.988 38 V HN 0.142 8.631 8.190 0.497 0.000 0.471 39 R N 6.473 126.921 120.500 -0.087 0.000 2.799 39 R HA 0.412 4.617 4.340 -0.226 0.000 0.270 39 R C -2.247 173.979 176.300 -0.125 0.000 1.010 39 R CA -2.449 53.545 56.100 -0.175 0.000 0.916 39 R CB 4.483 34.658 30.300 -0.209 0.000 1.228 39 R HN 0.929 9.162 8.270 -0.061 0.000 0.469 40 A N 1.591 124.328 122.820 -0.139 0.000 2.360 40 A HA 0.550 5.009 4.320 -0.104 -0.200 0.309 40 A C -0.963 176.531 177.584 -0.150 0.000 1.311 40 A CA -1.373 50.596 52.037 -0.113 0.000 0.805 40 A CB 1.241 20.193 19.000 -0.080 0.000 1.144 40 A HN 0.292 8.339 8.150 -0.172 0.000 0.486 41 I N 4.026 124.494 120.570 -0.169 0.000 2.315 41 I HA 0.351 4.280 4.170 -0.401 0.000 0.291 41 I C -2.020 173.995 176.117 -0.170 0.000 1.006 41 I CA -3.972 57.145 61.300 -0.305 0.000 1.265 41 I CB 1.193 38.946 38.000 -0.411 0.000 1.387 41 I HN 0.655 8.786 8.210 -0.132 0.000 0.475 42 P HA 0.927 5.548 4.420 -0.043 -0.227 0.301 42 P C -1.309 176.103 177.300 0.186 0.000 1.348 42 P CA -1.851 61.242 63.100 -0.012 0.000 0.826 42 P CB 0.927 32.616 31.700 -0.019 0.000 0.945 43 F N 1.627 121.581 119.950 0.006 0.000 2.686 43 F HA 0.384 5.006 4.527 0.159 0.000 0.311 43 F C -2.693 173.148 175.800 0.070 0.000 1.128 43 F CA -2.142 55.923 58.000 0.108 0.000 0.946 43 F CB 2.352 41.470 39.000 0.195 0.000 1.336 43 F HN 0.477 8.647 8.300 -0.216 0.000 0.457 44 E N 0.348 120.625 120.200 0.128 0.000 2.244 44 E HA 0.878 5.301 4.350 -0.152 -0.164 0.266 44 E C -0.690 175.935 176.600 0.042 0.000 0.914 44 E CA -1.641 54.748 56.400 -0.018 0.000 0.794 44 E CB 2.911 32.614 29.700 0.004 0.000 1.210 44 E HN 0.027 8.575 8.360 0.314 0.000 0.414 45 V N -0.609 119.253 119.914 -0.086 0.000 2.876 45 V HA 0.488 4.539 4.120 -0.116 0.000 0.312 45 V C -1.087 174.816 176.094 -0.318 0.000 1.085 45 V CA -2.432 59.750 62.300 -0.197 0.000 0.945 45 V CB 3.194 34.858 31.823 -0.266 0.000 1.017 45 V HN 0.784 8.897 8.190 -0.128 0.000 0.428 46 S N 3.838 119.284 115.700 -0.423 0.000 2.499 46 S HA 0.494 4.999 4.470 -0.220 -0.166 0.279 46 S C -0.566 173.766 174.600 -0.446 0.000 1.219 46 S CA 0.007 58.014 58.200 -0.323 0.000 1.062 46 S CB 0.726 63.804 63.200 -0.203 0.000 0.978 46 S HN 0.109 8.137 8.310 -0.469 0.000 0.489 47 V N 4.989 124.752 119.914 -0.252 0.000 2.735 47 V HA 0.205 4.230 4.120 -0.159 0.000 0.310 47 V C -1.618 174.433 176.094 -0.072 0.000 1.061 47 V CA -1.587 60.618 62.300 -0.158 0.000 0.913 47 V CB 2.962 34.713 31.823 -0.120 0.000 1.005 47 V HN 0.729 8.689 8.190 -0.188 0.117 0.428 48 Q N 3.757 123.550 119.800 -0.010 0.000 2.257 48 Q HA 0.297 4.628 4.340 -0.015 0.000 0.262 48 Q C -0.755 175.251 176.000 0.010 0.000 0.997 48 Q CA -1.577 54.228 55.803 0.003 0.000 0.873 48 Q CB 2.483 31.239 28.738 0.030 0.000 1.312 48 Q HN 0.501 8.788 8.270 0.029 0.000 0.450 49 S N 1.289 116.993 115.700 0.007 0.000 2.533 49 S HA -0.202 4.274 4.470 0.011 0.000 0.282 49 S C 1.760 176.387 174.600 0.046 0.000 1.304 49 S CA 1.015 59.227 58.200 0.020 0.000 1.063 49 S CB 0.188 63.399 63.200 0.019 0.000 0.881 49 S HN 0.207 8.518 8.310 0.002 0.000 0.493 50 G N 6.697 115.540 108.800 0.071 0.000 2.166 50 G HA2 -0.458 3.565 3.960 0.106 0.000 0.260 50 G HA3 -0.458 3.543 3.960 0.068 0.000 0.260 50 G C -1.062 173.880 174.900 0.070 0.000 0.986 50 G CA 0.522 45.670 45.100 0.079 0.000 0.683 50 G HN 0.722 9.062 8.290 0.084 0.000 0.527 51 I N 1.040 121.653 120.570 0.072 0.000 2.465 51 I HA 0.127 4.336 4.170 0.064 0.000 0.291 51 I C -1.607 174.569 176.117 0.099 0.000 1.014 51 I CA -0.962 60.383 61.300 0.076 0.000 1.093 51 I CB 2.201 40.246 38.000 0.075 0.000 1.267 51 I HN -0.847 7.347 8.210 0.069 0.057 0.431 52 A N 6.057 128.930 122.820 0.089 0.000 2.388 52 A HA 0.218 4.778 4.320 0.123 -0.166 0.257 52 A C -1.293 176.378 177.584 0.145 0.000 1.095 52 A CA -0.757 51.342 52.037 0.103 0.000 0.791 52 A CB 0.998 20.032 19.000 0.057 0.000 1.029 52 A HN 0.203 8.393 8.150 0.067 0.000 0.489 53 F N 4.370 124.333 119.950 0.022 0.000 2.426 53 F HA 0.249 4.792 4.527 0.026 0.000 0.348 53 F C -1.540 174.279 175.800 0.031 0.000 1.124 53 F CA -0.946 57.070 58.000 0.027 0.000 1.008 53 F CB 3.518 42.535 39.000 0.028 0.000 1.139 53 F HN 0.604 9.056 8.300 0.254 0.000 0.452 54 K N 7.960 128.000 120.400 -0.599 0.000 2.285 54 K HA 0.125 4.489 4.320 -0.196 -0.162 0.286 54 K C -0.826 175.432 176.600 -0.570 0.000 1.072 54 K CA -0.520 55.520 56.287 -0.413 0.000 0.913 54 K CB 0.394 32.722 32.500 -0.287 0.000 1.067 54 K HN 0.347 8.189 8.250 -0.680 0.000 0.479 55 V N 6.514 126.335 119.914 -0.155 0.000 2.439 55 V HA 0.197 4.445 4.120 0.214 0.000 0.271 55 V C -1.852 174.265 176.094 0.039 0.000 1.040 55 V CA -2.047 60.306 62.300 0.089 0.000 1.002 55 V CB -0.145 31.837 31.823 0.264 0.000 1.000 55 V HN 0.618 8.778 8.190 -0.049 0.000 0.477 56 P HA 0.273 4.961 4.420 -0.009 -0.274 0.279 56 P C 0.838 178.142 177.300 0.008 0.000 1.239 56 P CA -1.249 61.859 63.100 0.015 0.000 0.789 56 P CB 0.849 32.561 31.700 0.020 0.000 0.933 57 V N 2.847 122.759 119.914 -0.003 0.000 2.594 57 V HA -0.336 3.719 4.120 -0.108 0.000 0.253 57 V C 1.715 177.740 176.094 -0.115 0.000 1.069 57 V CA 2.714 64.976 62.300 -0.063 0.000 1.082 57 V CB -0.765 31.058 31.823 -0.001 0.000 0.680 57 V HN 0.630 8.828 8.190 0.014 0.000 0.469 58 G N -1.448 107.379 108.800 0.045 0.000 2.499 58 G HA2 -0.338 3.883 3.960 0.434 0.000 0.221 58 G HA3 -0.338 3.722 3.960 0.166 0.000 0.221 58 G C 1.400 176.313 174.900 0.021 0.000 1.109 58 G CA 2.120 47.316 45.100 0.160 0.000 0.749 58 G HN -0.323 7.985 8.290 0.068 0.023 0.568 59 S N 1.305 116.924 115.700 -0.135 0.000 2.447 59 S HA -0.208 4.183 4.470 -0.131 0.000 0.233 59 S C 0.793 175.180 174.600 -0.356 0.000 1.006 59 S CA 1.929 59.956 58.200 -0.287 0.000 0.957 59 S CB 0.052 62.903 63.200 -0.582 0.000 0.773 59 S HN -0.565 7.519 8.310 -0.122 0.152 0.507 60 L N -1.883 119.085 121.223 -0.425 0.000 2.418 60 L HA -0.119 4.033 4.340 -0.312 0.000 0.218 60 L C -1.093 175.714 176.870 -0.105 0.000 1.125 60 L CA 1.099 55.730 54.840 -0.349 0.000 0.835 60 L CB 0.794 42.564 42.059 -0.482 0.000 0.953 60 L HN -0.360 7.437 8.230 -0.462 0.156 0.454 61 F N -2.394 117.691 119.950 0.225 0.000 2.334 61 F HA 0.299 4.959 4.527 0.221 0.000 0.367 61 F C -0.436 175.440 175.800 0.128 0.000 1.115 61 F CA -1.001 57.123 58.000 0.207 0.000 1.116 61 F CB -0.357 38.756 39.000 0.189 0.000 1.230 61 F HN -0.782 7.391 8.300 -0.140 0.043 0.484 62 S N 2.241 118.091 115.700 0.250 0.000 2.543 62 S HA 0.153 4.658 4.470 0.059 0.000 0.274 62 S C -0.588 173.994 174.600 -0.029 0.000 1.149 62 S CA -1.231 56.993 58.200 0.041 0.000 0.866 62 S CB 2.524 65.624 63.200 -0.165 0.000 1.111 62 S HN 0.143 8.624 8.310 0.285 0.000 0.457 63 A N 5.984 128.772 122.820 -0.054 0.000 2.070 63 A HA -0.067 4.419 4.320 0.006 -0.162 0.220 63 A C 2.056 179.568 177.584 -0.120 0.000 1.159 63 A CA 2.339 54.348 52.037 -0.046 0.000 0.656 63 A CB -0.212 18.766 19.000 -0.036 0.000 0.800 63 A HN 0.571 8.694 8.150 -0.045 0.000 0.453 64 N N -0.983 117.540 118.700 -0.296 0.000 2.443 64 N HA -0.193 4.402 4.740 -0.243 0.000 0.184 64 N C 0.597 175.846 175.510 -0.434 0.000 1.037 64 N CA 2.232 55.022 53.050 -0.434 0.000 0.896 64 N CB 0.079 38.149 38.487 -0.694 0.000 0.959 64 N HN -0.284 7.866 8.380 -0.327 0.034 0.442 65 F N -4.082 115.849 119.950 -0.031 0.000 2.688 65 F HA 0.383 4.863 4.527 -0.078 0.000 0.310 65 F C -1.239 174.506 175.800 -0.092 0.000 1.098 65 F CA -1.516 56.432 58.000 -0.086 0.000 1.228 65 F CB 0.171 39.089 39.000 -0.137 0.000 1.042 65 F HN -0.481 7.481 8.300 -0.284 0.168 0.557 66 R N -4.942 115.627 120.500 0.114 0.000 3.776 66 R HA -0.402 4.024 4.340 0.143 0.000 0.312 66 R C -0.491 175.954 176.300 0.240 0.000 1.181 66 R CA 1.273 57.485 56.100 0.186 0.000 0.836 66 R CB -3.090 27.402 30.300 0.319 0.000 1.324 66 R HN -0.284 7.820 8.270 0.045 0.192 0.501 67 T N -7.207 107.441 114.554 0.156 0.000 3.182 67 T HA 0.294 4.903 4.350 0.431 0.000 0.277 67 T C 0.757 175.654 174.700 0.328 0.000 1.013 67 T CA -0.748 61.473 62.100 0.202 0.000 0.900 67 T CB 0.618 69.290 68.868 -0.327 0.000 1.098 67 T HN -0.282 8.013 8.240 0.132 0.024 0.543 68 D N 0.830 121.350 120.400 0.201 0.000 2.350 68 D HA -0.227 4.550 4.640 0.227 0.000 0.216 68 D C 0.101 176.450 176.300 0.082 0.000 0.968 68 D CA 2.245 56.340 54.000 0.157 0.000 0.894 68 D CB -1.046 39.802 40.800 0.080 0.000 0.909 68 D HN 0.052 8.511 8.370 0.148 0.000 0.520 69 S N -1.912 113.801 115.700 0.023 0.000 2.558 69 S HA -0.138 4.276 4.470 -0.094 0.000 0.217 69 S C -0.132 174.352 174.600 -0.193 0.000 0.975 69 S CA 0.784 58.902 58.200 -0.136 0.000 0.912 69 S CB 0.603 63.651 63.200 -0.253 0.000 0.776 69 S HN -0.136 8.155 8.310 0.063 0.056 0.526 70 F N 1.996 121.983 119.950 0.062 0.000 2.399 70 F HA 0.075 4.645 4.527 0.071 0.000 0.328 70 F C -0.216 175.417 175.800 -0.278 0.000 1.084 70 F CA 0.491 58.539 58.000 0.079 0.000 1.053 70 F CB 1.760 41.010 39.000 0.417 0.000 1.209 70 F HN -0.719 7.724 8.300 0.329 0.055 0.502 71 T N -2.833 111.669 114.554 -0.087 0.000 3.004 71 T HA 0.140 3.951 4.350 -0.898 0.000 0.266 71 T C -0.157 174.374 174.700 -0.280 0.000 0.986 71 T CA -0.724 61.118 62.100 -0.430 0.000 0.902 71 T CB 1.876 70.637 68.868 -0.179 0.000 1.118 71 T HN 0.384 8.720 8.240 0.161 0.000 0.522 72 S N 0.687 116.458 115.700 0.119 0.000 2.595 72 S HA 0.895 5.741 4.470 0.325 -0.181 0.281 72 S C -2.163 172.677 174.600 0.399 0.000 1.117 72 S CA -0.170 58.205 58.200 0.291 0.000 0.873 72 S CB 4.051 67.356 63.200 0.175 0.000 1.108 72 S HN -0.876 7.589 8.310 0.259 0.000 0.477 73 V N 1.142 121.178 119.914 0.203 0.000 3.000 73 V HA 0.385 4.541 4.120 -0.177 -0.142 0.300 73 V C -2.462 173.556 176.094 -0.126 0.000 1.251 73 V CA -1.324 60.903 62.300 -0.122 0.000 0.972 73 V CB 4.872 36.392 31.823 -0.505 0.000 1.065 73 V HN 0.318 8.626 8.190 0.197 0.000 0.431 74 T N 10.871 125.318 114.554 -0.179 0.000 2.770 74 T HA 0.307 4.627 4.350 -0.050 0.000 0.297 74 T C -1.304 173.305 174.700 -0.152 0.000 0.997 74 T CA -0.734 61.305 62.100 -0.102 0.000 0.949 74 T CB 0.860 69.696 68.868 -0.053 0.000 0.941 74 T HN 0.529 8.509 8.240 -0.250 0.110 0.457 75 V N 7.929 127.779 119.914 -0.107 0.000 2.530 75 V HA -0.169 3.838 4.120 -0.188 0.000 0.282 75 V C -0.860 175.196 176.094 -0.063 0.000 1.048 75 V CA 0.550 62.781 62.300 -0.116 0.000 0.997 75 V CB -0.066 31.705 31.823 -0.087 0.000 0.987 75 V HN 0.783 8.939 8.190 -0.055 0.000 0.477 76 M N 5.603 125.147 119.600 -0.093 0.000 2.800 76 M HA 0.074 4.536 4.480 -0.028 0.000 0.257 76 M C -0.590 175.654 176.300 -0.094 0.000 1.309 76 M CA 2.214 57.475 55.300 -0.066 0.000 1.202 76 M CB 2.095 34.654 32.600 -0.069 0.000 1.273 76 M HN 0.776 8.987 8.290 -0.131 0.000 0.528 77 S N -2.410 113.195 115.700 -0.159 0.000 2.547 77 S HA 0.610 4.995 4.470 -0.320 -0.107 0.270 77 S C -2.094 172.307 174.600 -0.332 0.000 1.150 77 S CA -0.628 57.419 58.200 -0.255 0.000 0.850 77 S CB 3.407 66.494 63.200 -0.189 0.000 1.118 77 S HN -0.484 7.733 8.310 -0.155 0.000 0.461 78 V N 1.683 121.271 119.914 -0.543 0.000 2.577 78 V HA 0.321 4.265 4.120 -0.294 0.000 0.303 78 V C -1.564 174.292 176.094 -0.397 0.000 1.042 78 V CA -0.422 61.595 62.300 -0.473 0.000 0.872 78 V CB 3.060 34.494 31.823 -0.648 0.000 0.998 78 V HN 0.662 8.422 8.190 -0.716 0.000 0.423 79 R N 5.509 125.851 120.500 -0.263 0.000 2.670 79 R HA 0.731 4.967 4.340 -0.417 -0.146 0.289 79 R C -1.941 174.136 176.300 -0.372 0.000 0.965 79 R CA -1.821 54.057 56.100 -0.370 0.000 0.899 79 R CB 4.336 34.439 30.300 -0.329 0.000 1.173 79 R HN 0.449 8.612 8.270 -0.179 0.000 0.456 80 A N 1.864 124.343 122.820 -0.569 0.000 2.435 80 A HA 1.008 5.485 4.320 -0.072 -0.200 0.304 80 A C -2.420 174.864 177.584 -0.500 0.000 1.064 80 A CA -1.596 50.247 52.037 -0.323 0.000 0.727 80 A CB 4.147 23.049 19.000 -0.163 0.000 1.284 80 A HN 0.986 8.728 8.150 -0.681 0.000 0.415 81 W N -0.788 120.465 121.300 -0.078 0.000 2.915 81 W HA 0.887 5.739 4.660 -0.038 -0.215 0.337 81 W C -0.062 176.415 176.519 -0.069 0.000 1.102 81 W CA -2.183 55.126 57.345 -0.059 0.000 1.224 81 W CB 4.745 34.169 29.460 -0.060 0.000 1.416 81 W HN 1.121 9.351 8.180 0.259 0.105 0.503 82 T N -1.218 113.418 114.554 0.138 0.000 2.930 82 T HA -0.063 4.288 4.350 0.001 0.000 0.306 82 T C 0.124 174.864 174.700 0.066 0.000 1.045 82 T CA 0.117 62.244 62.100 0.045 0.000 1.134 82 T CB 0.767 69.634 68.868 -0.003 0.000 0.961 82 T HN 0.437 8.756 8.240 0.131 0.000 0.545 83 Q N 4.925 124.732 119.800 0.012 0.000 2.214 83 Q HA 0.282 4.628 4.340 0.010 0.000 0.229 83 Q C -0.880 175.109 176.000 -0.019 0.000 0.835 83 Q CA -0.381 55.421 55.803 -0.002 0.000 0.953 83 Q CB 1.563 30.292 28.738 -0.015 0.000 1.131 83 Q HN 0.324 8.583 8.270 -0.018 0.000 0.501 84 L N -2.410 118.797 121.223 -0.027 0.000 2.303 84 L HA 0.342 4.666 4.340 -0.026 0.000 0.256 84 L C -1.271 175.580 176.870 -0.031 0.000 1.034 84 L CA -1.442 53.379 54.840 -0.031 0.000 0.832 84 L CB 3.033 45.068 42.059 -0.040 0.000 1.403 84 L HN -0.655 7.556 8.230 -0.032 0.000 0.419 85 T N -2.036 112.500 114.554 -0.029 0.000 2.900 85 T HA 0.086 4.423 4.350 -0.023 0.000 0.307 85 T C -1.249 173.427 174.700 -0.041 0.000 1.065 85 T CA -1.622 60.460 62.100 -0.030 0.000 1.105 85 T CB -0.512 68.338 68.868 -0.030 0.000 0.979 85 T HN -0.051 8.172 8.240 -0.028 0.000 0.544 86 P HA 0.216 4.598 4.420 -0.063 0.000 0.279 86 P C -1.850 175.424 177.300 -0.042 0.000 1.276 86 P CA -1.919 61.153 63.100 -0.048 0.000 0.801 86 P CB -0.859 30.820 31.700 -0.034 0.000 1.127 87 P HA -0.047 4.357 4.420 -0.026 0.000 0.270 87 P C -0.764 176.517 177.300 -0.032 0.000 1.223 87 P CA -0.747 62.338 63.100 -0.024 0.000 0.785 87 P CB 0.441 32.137 31.700 -0.007 0.000 0.923 88 V N 2.690 122.585 119.914 -0.030 0.000 2.720 88 V HA -0.312 3.777 4.120 -0.052 0.000 0.307 88 V C 0.055 176.123 176.094 -0.042 0.000 1.071 88 V CA 2.118 64.395 62.300 -0.039 0.000 1.199 88 V CB 0.422 32.228 31.823 -0.028 0.000 0.900 88 V HN 0.159 8.335 8.190 -0.024 0.000 0.494 89 N N 1.845 120.504 118.700 -0.069 0.000 2.972 89 N HA -0.304 4.378 4.740 -0.096 0.000 0.225 89 N C -1.253 174.195 175.510 -0.103 0.000 0.883 89 N CA 1.664 54.669 53.050 -0.076 0.000 1.010 89 N CB -0.893 37.577 38.487 -0.028 0.000 1.052 89 N HN 0.338 8.668 8.380 -0.082 0.000 0.598 90 E N -0.902 119.239 120.200 -0.098 0.000 2.232 90 E HA 0.181 4.536 4.350 0.007 0.000 0.264 90 E C -1.581 174.921 176.600 -0.164 0.000 0.973 90 E CA -0.920 55.447 56.400 -0.054 0.000 0.849 90 E CB 2.260 31.988 29.700 0.048 0.000 1.198 90 E HN -0.594 7.632 8.360 -0.084 0.083 0.407 91 Y N -1.156 119.185 120.300 0.068 0.000 2.387 91 Y HA 0.115 4.694 4.550 0.048 0.000 0.330 91 Y C 0.539 176.494 175.900 0.092 0.000 1.133 91 Y CA -0.130 58.010 58.100 0.067 0.000 1.152 91 Y CB 1.726 40.227 38.460 0.069 0.000 1.215 91 Y HN 0.055 8.502 8.280 0.278 0.000 0.466 92 S N 0.998 116.816 115.700 0.197 0.000 2.579 92 S HA 0.047 4.702 4.470 0.024 -0.170 0.275 92 S C -0.990 173.724 174.600 0.190 0.000 1.345 92 S CA 1.511 59.774 58.200 0.105 0.000 1.031 92 S CB 0.803 64.035 63.200 0.053 0.000 0.892 92 S HN 0.576 8.999 8.310 0.188 0.000 0.529 93 F N -0.140 119.843 119.950 0.055 0.000 2.613 93 F HA 1.032 5.755 4.527 0.030 -0.177 0.310 93 F C -2.794 173.017 175.800 0.019 0.000 1.085 93 F CA -1.976 56.045 58.000 0.035 0.000 0.945 93 F CB 4.228 43.248 39.000 0.034 0.000 1.298 93 F HN 0.399 8.822 8.300 -0.233 -0.263 0.455 94 V N 1.325 121.382 119.914 0.238 0.000 2.808 94 V HA 0.829 5.139 4.120 0.016 -0.181 0.308 94 V C -2.306 173.920 176.094 0.219 0.000 1.099 94 V CA -2.153 60.215 62.300 0.113 0.000 0.920 94 V CB 4.306 36.122 31.823 -0.011 0.000 1.014 94 V HN 0.614 8.989 8.190 0.307 0.000 0.425 95 R N 6.694 127.322 120.500 0.213 0.000 2.670 95 R HA 0.995 5.659 4.340 0.157 -0.230 0.289 95 R C -1.426 174.952 176.300 0.130 0.000 0.965 95 R CA -2.228 53.974 56.100 0.171 0.000 0.899 95 R CB 4.062 34.461 30.300 0.166 0.000 1.173 95 R HN 0.703 9.085 8.270 0.186 0.000 0.456 96 L N 1.632 122.940 121.223 0.143 0.000 2.381 96 L HA 0.807 5.421 4.340 0.128 -0.197 0.274 96 L C -2.019 174.890 176.870 0.066 0.000 0.988 96 L CA -1.383 53.552 54.840 0.158 0.000 0.824 96 L CB 3.666 45.903 42.059 0.298 0.000 1.263 96 L HN 0.752 9.081 8.230 0.165 0.000 0.410 97 K N 3.543 123.934 120.400 -0.016 0.000 2.425 97 K HA 0.832 5.219 4.320 -0.214 -0.195 0.259 97 K C -2.635 173.841 176.600 -0.205 0.000 0.978 97 K CA -4.094 52.111 56.287 -0.137 0.000 0.883 97 K CB 3.287 35.726 32.500 -0.102 0.000 1.110 97 K HN 0.560 8.826 8.250 0.028 0.000 0.436 98 P HA -0.076 4.086 4.420 -0.430 0.000 0.268 98 P C -1.422 175.613 177.300 -0.443 0.000 1.204 98 P CA 0.138 62.928 63.100 -0.517 0.000 0.768 98 P CB 0.307 31.641 31.700 -0.610 0.000 0.842 99 L N 2.096 122.986 121.223 -0.554 0.000 2.346 99 L HA 0.143 4.416 4.340 -0.265 -0.092 0.274 99 L C -1.093 175.333 176.870 -0.739 0.000 1.007 99 L CA -0.568 54.014 54.840 -0.430 0.000 0.818 99 L CB 2.905 44.836 42.059 -0.214 0.000 1.284 99 L HN -0.217 7.704 8.230 -0.515 0.000 0.424 100 F N -1.987 117.971 119.950 0.012 0.000 2.591 100 F HA 0.334 4.879 4.527 0.030 0.000 0.309 100 F C 1.152 176.959 175.800 0.013 0.000 1.098 100 F CA -1.153 56.858 58.000 0.019 0.000 0.937 100 F CB 3.184 42.194 39.000 0.017 0.000 1.250 100 F HN 0.210 8.770 8.300 -0.012 -0.268 0.447 101 K N 4.353 124.872 120.400 0.199 0.000 2.152 101 K HA -0.273 4.095 4.320 0.081 0.000 0.206 101 K C 0.871 177.534 176.600 0.104 0.000 1.048 101 K CA 3.033 59.390 56.287 0.116 0.000 0.933 101 K CB -0.201 32.356 32.500 0.095 0.000 0.721 101 K HN 0.683 9.071 8.250 0.230 0.000 0.447 102 T N -8.164 106.464 114.554 0.123 0.000 3.113 102 T HA 0.007 4.388 4.350 0.052 0.000 0.256 102 T C 0.032 174.773 174.700 0.070 0.000 1.131 102 T CA -0.342 61.800 62.100 0.070 0.000 1.074 102 T CB -0.045 68.841 68.868 0.030 0.000 0.944 102 T HN -0.516 7.807 8.240 0.173 0.020 0.516 103 G N 0.524 109.395 108.800 0.118 0.000 2.158 103 G HA2 -0.187 3.816 3.960 0.071 0.000 0.238 103 G HA3 -0.187 3.815 3.960 0.069 0.000 0.238 103 G C -2.842 172.160 174.900 0.170 0.000 1.723 103 G CA -0.593 44.567 45.100 0.099 0.000 0.911 103 G HN -0.782 7.437 8.290 0.175 0.176 0.741 104 D N 1.351 121.815 120.400 0.108 0.000 2.341 104 D HA 0.078 4.793 4.640 0.124 0.000 0.245 104 D C -0.085 176.267 176.300 0.087 0.000 1.106 104 D CA 0.116 54.170 54.000 0.090 0.000 0.905 104 D CB 0.989 41.795 40.800 0.009 0.000 1.202 104 D HN -0.178 8.232 8.370 0.066 0.000 0.426 105 S N 1.255 117.004 115.700 0.082 0.000 2.669 105 S HA 0.136 4.634 4.470 0.046 0.000 0.270 105 S C 0.018 174.584 174.600 -0.056 0.000 1.225 105 S CA -0.263 57.956 58.200 0.033 0.000 0.991 105 S CB 1.858 65.091 63.200 0.055 0.000 0.987 105 S HN 0.002 8.347 8.310 0.058 0.000 0.552 106 T N -6.027 108.473 114.554 -0.089 0.000 3.145 106 T HA 0.139 4.426 4.350 -0.105 0.000 0.281 106 T C -0.372 174.213 174.700 -0.191 0.000 1.003 106 T CA -0.815 61.216 62.100 -0.115 0.000 0.901 106 T CB 0.169 68.988 68.868 -0.082 0.000 1.112 106 T HN 0.054 8.245 8.240 -0.081 0.000 0.535 107 E N 2.986 123.013 120.200 -0.289 0.000 2.373 107 E HA -0.100 3.988 4.350 -0.438 0.000 0.267 107 E C -0.858 175.416 176.600 -0.544 0.000 1.032 107 E CA 0.555 56.638 56.400 -0.528 0.000 0.889 107 E CB 0.737 29.875 29.700 -0.937 0.000 0.984 107 E HN -0.759 7.394 8.360 -0.243 0.062 0.425 108 E N 2.448 122.351 120.200 -0.496 0.000 3.303 108 E HA 0.252 4.606 4.350 -0.236 -0.146 0.215 108 E C -0.983 175.489 176.600 -0.214 0.000 1.181 108 E CA -1.758 54.471 56.400 -0.285 0.000 0.998 108 E CB -0.106 29.501 29.700 -0.154 0.000 1.312 108 E HN 0.172 8.243 8.360 -0.482 0.000 0.412 109 F N 1.305 121.231 119.950 -0.040 0.000 2.602 109 F HA -0.154 4.360 4.527 -0.021 0.000 0.385 109 F C -0.520 175.279 175.800 -0.001 0.000 1.063 109 F CA 1.070 59.060 58.000 -0.016 0.000 1.233 109 F CB 0.608 39.612 39.000 0.007 0.000 1.067 109 F HN -0.472 7.581 8.300 -0.412 0.000 0.564 110 E N 3.386 123.686 120.200 0.166 0.000 2.314 110 E HA 0.776 5.407 4.350 0.127 -0.205 0.272 110 E C -0.820 175.825 176.600 0.074 0.000 0.884 110 E CA -1.923 54.540 56.400 0.105 0.000 0.753 110 E CB 4.210 33.938 29.700 0.047 0.000 1.213 110 E HN -0.078 8.386 8.360 0.174 0.000 0.432 111 G N 3.036 111.880 108.800 0.073 0.000 2.495 111 G HA2 0.481 4.456 3.960 0.024 0.000 0.318 111 G HA3 0.481 4.705 3.960 -0.003 -0.265 0.318 111 G C -2.393 172.561 174.900 0.090 0.000 1.257 111 G CA -0.615 44.509 45.100 0.039 0.000 0.962 111 G HN 0.598 8.950 8.290 0.104 0.000 0.483 112 R N 1.525 122.067 120.500 0.070 0.000 2.750 112 R HA 0.652 5.251 4.340 0.182 -0.149 0.281 112 R C -0.867 175.478 176.300 0.075 0.000 0.972 112 R CA -1.718 54.447 56.100 0.109 0.000 0.912 112 R CB 4.352 34.695 30.300 0.072 0.000 1.187 112 R HN 0.205 8.496 8.270 0.035 0.000 0.464 113 A N 3.360 126.255 122.820 0.125 0.000 2.332 113 A HA 0.163 4.538 4.320 0.091 0.000 0.258 113 A C -0.892 176.729 177.584 0.063 0.000 1.087 113 A CA -0.358 51.756 52.037 0.128 0.000 0.802 113 A CB 0.760 19.879 19.000 0.199 0.000 1.042 113 A HN 0.500 8.757 8.150 0.178 0.000 0.489 114 S N -1.513 114.212 115.700 0.042 0.000 2.559 114 S HA 0.094 4.366 4.470 -0.329 0.000 0.226 114 S C -1.334 173.330 174.600 0.107 0.000 1.000 114 S CA 0.475 58.628 58.200 -0.078 0.000 0.948 114 S CB 1.027 64.189 63.200 -0.064 0.000 0.870 114 S HN 0.621 8.977 8.310 0.076 0.000 0.497 115 N N -0.426 118.437 118.700 0.271 0.000 2.352 115 N HA 0.232 5.191 4.740 0.365 0.000 0.291 115 N C -0.032 175.640 175.510 0.271 0.000 1.040 115 N CA -1.201 52.019 53.050 0.284 0.000 0.864 115 N CB 2.182 40.752 38.487 0.138 0.000 1.440 115 N HN -0.921 7.544 8.380 0.236 0.056 0.483 116 I N 0.088 120.717 120.570 0.099 0.000 2.530 116 I HA -0.282 3.812 4.170 -0.128 0.000 0.257 116 I C -0.219 175.883 176.117 -0.025 0.000 1.179 116 I CA 1.868 63.095 61.300 -0.121 0.000 1.440 116 I CB -0.205 37.597 38.000 -0.330 0.000 1.087 116 I HN 0.496 8.765 8.210 0.098 0.000 0.440 117 N N -1.629 117.079 118.700 0.014 0.000 2.322 117 N HA 0.128 4.865 4.740 -0.005 0.000 0.194 117 N C -0.194 175.337 175.510 0.034 0.000 1.126 117 N CA 0.369 53.426 53.050 0.013 0.000 0.845 117 N CB 0.847 39.340 38.487 0.010 0.000 0.976 117 N HN -0.023 8.710 8.380 0.035 -0.333 0.475 118 T N -0.815 113.777 114.554 0.063 0.000 2.918 118 T HA 0.197 4.582 4.350 0.058 0.000 0.286 118 T C -1.143 173.612 174.700 0.091 0.000 1.026 118 T CA -1.634 60.511 62.100 0.075 0.000 1.031 118 T CB 2.681 71.601 68.868 0.087 0.000 1.046 118 T HN -0.449 7.659 8.240 0.082 0.182 0.479 119 R N 2.431 122.993 120.500 0.104 0.000 2.594 119 R HA 0.089 4.491 4.340 0.104 0.000 0.272 119 R C -0.284 176.103 176.300 0.145 0.000 1.074 119 R CA 0.161 56.343 56.100 0.136 0.000 1.105 119 R CB 0.770 31.200 30.300 0.217 0.000 1.008 119 R HN 0.181 8.508 8.270 0.096 0.000 0.472 120 A N 2.589 125.476 122.820 0.111 0.000 2.303 120 A HA 0.306 4.672 4.320 0.076 0.000 0.317 120 A C -1.841 175.740 177.584 -0.006 0.000 1.149 120 A CA -0.663 51.417 52.037 0.071 0.000 0.822 120 A CB 1.836 20.881 19.000 0.076 0.000 1.131 120 A HN 0.424 8.630 8.150 0.094 0.000 0.493 121 S N -0.378 115.253 115.700 -0.114 0.000 2.579 121 S HA 1.021 5.390 4.470 -0.491 -0.193 0.272 121 S C -1.380 173.031 174.600 -0.315 0.000 1.141 121 S CA -1.290 56.664 58.200 -0.411 0.000 0.843 121 S CB 3.856 66.611 63.200 -0.741 0.000 1.122 121 S HN -0.070 8.206 8.310 -0.056 0.000 0.468 122 V N -0.612 119.053 119.914 -0.414 0.000 3.278 122 V HA 0.319 4.304 4.120 -0.224 0.000 0.288 122 V C -2.387 173.522 176.094 -0.308 0.000 1.514 122 V CA -0.934 61.216 62.300 -0.250 0.000 1.051 122 V CB 4.083 35.863 31.823 -0.072 0.000 1.163 122 V HN 0.528 8.347 8.190 -0.619 0.000 0.458 123 G N 1.663 110.324 108.800 -0.231 0.000 2.649 123 G HA2 0.636 4.535 3.960 -0.219 0.000 0.290 123 G HA3 0.636 4.410 3.960 -0.300 0.005 0.290 123 G C -2.843 171.920 174.900 -0.227 0.000 1.426 123 G CA 0.098 45.049 45.100 -0.248 0.000 0.794 123 G HN -0.142 8.030 8.290 -0.197 0.000 0.483 124 Y N -4.774 115.343 120.300 -0.305 0.000 2.571 124 Y HA 0.433 4.661 4.550 -0.536 0.000 0.341 124 Y C -2.831 172.949 175.900 -0.199 0.000 1.076 124 Y CA -2.016 55.842 58.100 -0.404 0.000 1.029 124 Y CB 3.253 41.411 38.460 -0.503 0.000 1.308 124 Y HN 0.565 8.556 8.280 -0.482 0.000 0.461 125 R N 4.457 124.931 120.500 -0.042 0.000 2.532 125 R HA 0.348 4.618 4.340 -0.116 0.000 0.295 125 R C -1.117 175.273 176.300 0.149 0.000 0.968 125 R CA -1.943 54.142 56.100 -0.026 0.000 0.916 125 R CB 2.230 32.504 30.300 -0.043 0.000 1.124 125 R HN 0.378 8.621 8.270 -0.045 0.000 0.463 126 I N 6.874 127.523 120.570 0.131 0.000 2.342 126 I HA 0.376 4.741 4.170 0.325 0.000 0.291 126 I C -1.376 174.796 176.117 0.092 0.000 1.010 126 I CA -3.010 58.419 61.300 0.215 0.000 1.308 126 I CB 1.002 39.157 38.000 0.258 0.000 1.400 126 I HN 0.438 8.669 8.210 0.035 0.000 0.488 127 P HA 0.144 4.572 4.420 0.013 0.000 0.274 127 P C 0.190 177.486 177.300 -0.007 0.000 1.237 127 P CA -0.448 62.657 63.100 0.010 0.000 0.793 127 P CB 0.680 32.374 31.700 -0.010 0.000 0.977 128 T N 2.015 116.563 114.554 -0.009 0.000 2.685 128 T HA -0.407 3.941 4.350 -0.004 0.000 0.268 128 T C 1.617 176.303 174.700 -0.022 0.000 1.034 128 T CA 4.900 66.993 62.100 -0.011 0.000 1.149 128 T CB -0.432 68.430 68.868 -0.009 0.000 0.860 128 T HN 0.300 8.536 8.240 -0.007 0.000 0.449 129 N N -0.018 118.660 118.700 -0.038 0.000 2.443 129 N HA -0.204 4.514 4.740 -0.037 0.000 0.184 129 N C 0.651 176.112 175.510 -0.082 0.000 1.037 129 N CA 2.311 55.329 53.050 -0.053 0.000 0.896 129 N CB -0.922 37.530 38.487 -0.059 0.000 0.959 129 N HN 0.223 8.570 8.380 -0.036 0.012 0.442 130 L N -2.943 118.215 121.223 -0.107 0.000 2.769 130 L HA 0.217 4.564 4.340 -0.172 -0.110 0.240 130 L C -0.114 176.741 176.870 -0.026 0.000 1.163 130 L CA -1.146 53.594 54.840 -0.166 0.000 0.962 130 L CB 0.382 42.174 42.059 -0.446 0.000 1.258 130 L HN -0.342 7.673 8.230 -0.083 0.164 0.513 131 R N -0.031 120.471 120.500 0.002 0.000 4.138 131 R HA 0.040 4.419 4.340 0.065 0.000 0.206 131 R C -0.652 175.665 176.300 0.030 0.000 1.667 131 R CA -0.203 55.916 56.100 0.032 0.000 1.481 131 R CB -1.357 28.953 30.300 0.017 0.000 1.388 131 R HN -0.626 7.459 8.270 -0.016 0.175 0.776 132 Q N 0.143 119.971 119.800 0.047 0.000 2.207 132 Q HA 0.221 4.580 4.340 0.033 0.000 0.237 132 Q C -0.660 175.371 176.000 0.053 0.000 0.998 132 Q CA -1.322 54.507 55.803 0.044 0.000 0.951 132 Q CB 2.065 30.831 28.738 0.046 0.000 1.213 132 Q HN -0.420 7.842 8.270 0.070 0.050 0.499 133 N N -1.312 117.420 118.700 0.053 0.000 2.467 133 N HA 0.184 5.111 4.740 0.045 -0.160 0.262 133 N C 0.432 175.987 175.510 0.075 0.000 1.234 133 N CA 0.245 53.331 53.050 0.060 0.000 0.952 133 N CB 0.770 39.299 38.487 0.070 0.000 1.158 133 N HN 0.109 8.519 8.380 0.050 0.000 0.463 134 T N -2.564 112.041 114.554 0.084 0.000 2.906 134 T HA 0.568 5.085 4.350 0.093 -0.112 0.295 134 T C -1.074 173.724 174.700 0.164 0.000 1.061 134 T CA -1.516 60.644 62.100 0.099 0.000 1.000 134 T CB 3.025 71.935 68.868 0.069 0.000 1.103 134 T HN 0.380 8.668 8.240 0.079 0.000 0.486 135 V N -3.068 116.946 119.914 0.165 0.000 3.166 135 V HA 0.637 5.063 4.120 0.311 -0.120 0.317 135 V C 0.599 176.854 176.094 0.269 0.000 1.136 135 V CA -4.221 58.210 62.300 0.219 0.000 1.035 135 V CB 2.493 34.383 31.823 0.110 0.000 1.110 135 V HN 0.426 9.070 8.190 0.123 -0.379 0.450 136 A N 1.950 124.964 122.820 0.324 0.000 1.927 136 A HA -0.442 4.215 4.320 0.423 -0.083 0.220 136 A C 1.245 178.921 177.584 0.154 0.000 1.185 136 A CA 3.650 55.870 52.037 0.304 0.000 0.639 136 A CB -0.786 18.363 19.000 0.247 0.000 0.820 136 A HN 0.841 9.133 8.150 0.238 0.000 0.451 137 A N -5.983 116.901 122.820 0.105 0.000 2.168 137 A HA -0.158 4.195 4.320 0.056 0.000 0.215 137 A C -0.397 177.216 177.584 0.048 0.000 1.152 137 A CA 0.195 52.270 52.037 0.064 0.000 0.716 137 A CB -0.405 18.624 19.000 0.048 0.000 0.794 137 A HN 0.036 8.233 8.150 0.105 0.016 0.465 138 D N -0.069 120.366 120.400 0.060 0.000 2.358 138 D HA 0.059 4.715 4.640 0.026 0.000 0.244 138 D C -1.188 175.121 176.300 0.015 0.000 1.163 138 D CA 0.472 54.494 54.000 0.038 0.000 0.945 138 D CB 1.075 41.907 40.800 0.052 0.000 1.152 138 D HN -0.284 7.980 8.370 0.087 0.159 0.451 139 N N -1.718 116.975 118.700 -0.012 0.000 2.370 139 N HA 0.341 5.189 4.740 -0.024 -0.123 0.303 139 N C -0.313 175.169 175.510 -0.047 0.000 1.103 139 N CA -0.506 52.523 53.050 -0.035 0.000 0.848 139 N CB 3.199 41.647 38.487 -0.064 0.000 1.235 139 N HN -0.119 8.255 8.380 -0.011 0.000 0.496 140 V N -1.324 118.572 119.914 -0.030 0.000 2.374 140 V HA 0.007 4.088 4.120 -0.064 0.000 0.241 140 V C -0.486 175.578 176.094 -0.049 0.000 1.034 140 V CA 2.015 64.296 62.300 -0.033 0.000 1.037 140 V CB 1.261 33.101 31.823 0.028 0.000 0.682 140 V HN 0.820 9.007 8.190 -0.006 0.000 0.463 141 C N -6.267 113.032 119.300 -0.002 0.000 3.295 141 C HA 0.563 5.142 4.460 -0.079 -0.166 0.341 141 C C -2.376 172.620 174.990 0.010 0.000 1.418 141 C CA -2.625 56.395 59.018 0.005 0.000 1.240 141 C CB 2.252 30.083 27.740 0.153 0.000 1.562 141 C HN -0.709 7.531 8.230 0.017 0.000 0.457 142 E N -0.484 119.720 120.200 0.007 0.000 2.166 142 E HA 0.722 5.285 4.350 0.018 -0.203 0.275 142 E C -1.089 175.560 176.600 0.081 0.000 0.941 142 E CA -1.363 55.052 56.400 0.025 0.000 0.784 142 E CB 2.683 32.379 29.700 -0.007 0.000 1.115 142 E HN 0.318 8.562 8.360 -0.014 0.107 0.399 143 V N 3.550 123.545 119.914 0.136 0.000 2.555 143 V HA 0.798 5.179 4.120 0.113 -0.194 0.302 143 V C -1.006 175.167 176.094 0.130 0.000 1.038 143 V CA -1.992 60.390 62.300 0.137 0.000 0.887 143 V CB 2.272 34.191 31.823 0.160 0.000 0.991 143 V HN 0.767 9.058 8.190 0.168 0.000 0.434 144 R N 4.799 125.367 120.500 0.112 0.000 2.628 144 R HA 0.455 4.856 4.340 0.102 0.000 0.288 144 R C -1.816 174.516 176.300 0.054 0.000 0.980 144 R CA -0.839 55.334 56.100 0.123 0.000 0.891 144 R CB 4.503 34.919 30.300 0.193 0.000 1.188 144 R HN 0.320 8.657 8.270 0.112 0.000 0.450 145 S N -0.561 115.065 115.700 -0.124 0.000 2.567 145 S HA 0.345 4.276 4.470 -1.073 -0.104 0.270 145 S C -1.115 173.110 174.600 -0.625 0.000 1.152 145 S CA -1.063 56.797 58.200 -0.565 0.000 0.835 145 S CB 2.440 65.443 63.200 -0.328 0.000 1.115 145 S HN 0.566 8.843 8.310 -0.056 0.000 0.459 146 N N 1.431 119.550 118.700 -0.969 0.000 2.336 146 N HA 0.112 4.713 4.740 -0.231 0.000 0.189 146 N C 0.032 175.395 175.510 -0.245 0.000 1.113 146 N CA -0.709 52.086 53.050 -0.425 0.000 0.858 146 N CB -0.105 38.239 38.487 -0.238 0.000 0.970 146 N HN 0.048 7.530 8.380 -1.498 0.000 0.471 147 C N -0.629 118.514 119.300 -0.262 0.000 2.366 147 C HA 0.130 4.519 4.460 -0.118 0.000 0.345 147 C C 0.560 175.474 174.990 -0.127 0.000 1.209 147 C CA 0.005 58.931 59.018 -0.153 0.000 2.050 147 C CB 2.602 30.264 27.740 -0.130 0.000 2.359 147 C HN -0.417 7.521 8.230 -0.363 0.074 0.527 148 R N -0.351 120.093 120.500 -0.093 0.000 2.276 148 R HA -0.063 4.401 4.340 -0.088 -0.177 0.203 148 R C -0.484 175.756 176.300 -0.100 0.000 1.017 148 R CA 1.696 57.745 56.100 -0.086 0.000 1.010 148 R CB 0.824 31.086 30.300 -0.063 0.000 0.900 148 R HN 0.557 8.779 8.270 -0.080 0.000 0.469 149 Q N -2.966 116.777 119.800 -0.096 0.000 2.345 149 Q HA 0.807 5.268 4.340 -0.131 -0.199 0.275 149 Q C -2.152 173.796 176.000 -0.087 0.000 1.063 149 Q CA -1.069 54.674 55.803 -0.100 0.000 0.819 149 Q CB 4.607 33.302 28.738 -0.073 0.000 1.356 149 Q HN -0.646 7.520 8.270 -0.088 0.051 0.418 150 V N 2.403 122.259 119.914 -0.097 0.000 2.588 150 V HA 0.500 4.731 4.120 -0.032 -0.131 0.304 150 V C -2.383 173.668 176.094 -0.072 0.000 1.042 150 V CA -1.547 60.713 62.300 -0.067 0.000 0.877 150 V CB 3.987 35.766 31.823 -0.074 0.000 0.996 150 V HN 0.693 8.807 8.190 -0.126 0.000 0.425 151 A N 6.598 129.414 122.820 -0.007 0.000 2.276 151 A HA 0.680 5.059 4.320 -0.112 -0.126 0.316 151 A C -2.011 175.579 177.584 0.009 0.000 1.229 151 A CA -1.929 50.092 52.037 -0.026 0.000 0.851 151 A CB 1.556 20.566 19.000 0.016 0.000 1.165 151 A HN 1.136 9.217 8.150 0.059 0.105 0.513 152 L N 3.665 124.748 121.223 -0.234 0.000 2.334 152 L HA 0.856 5.370 4.340 -0.025 -0.189 0.273 152 L C -0.931 175.841 176.870 -0.163 0.000 1.013 152 L CA -1.040 53.655 54.840 -0.242 0.000 0.816 152 L CB 3.765 45.470 42.059 -0.590 0.000 1.278 152 L HN 0.879 8.857 8.230 -0.420 0.000 0.431 153 V N 2.082 122.013 119.914 0.027 0.000 2.447 153 V HA 0.525 4.865 4.120 -0.031 -0.238 0.292 153 V C -1.384 174.701 176.094 -0.015 0.000 1.021 153 V CA -0.841 61.481 62.300 0.036 0.000 0.850 153 V CB 2.187 34.095 31.823 0.141 0.000 1.005 153 V HN 0.665 8.899 8.190 0.073 0.000 0.426 154 I N 8.410 128.958 120.570 -0.037 0.000 2.339 154 I HA 0.421 4.667 4.170 -0.107 -0.140 0.290 154 I C -0.868 175.186 176.117 -0.106 0.000 0.994 154 I CA -1.548 59.708 61.300 -0.073 0.000 1.191 154 I CB 2.413 40.402 38.000 -0.019 0.000 1.343 154 I HN 0.912 9.111 8.210 -0.019 0.000 0.458 155 S N 8.288 123.916 115.700 -0.121 0.000 2.452 155 S HA 0.847 5.475 4.470 -0.113 -0.225 0.284 155 S C -0.386 174.119 174.600 -0.158 0.000 1.171 155 S CA -0.204 57.924 58.200 -0.120 0.000 1.064 155 S CB -0.181 62.962 63.200 -0.095 0.000 0.967 155 S HN 0.088 8.319 8.310 -0.132 0.000 0.484 156 C N 0.200 119.384 119.300 -0.193 0.000 3.332 156 C HA 0.764 5.183 4.460 -0.217 -0.089 0.329 156 C C -2.525 172.300 174.990 -0.275 0.000 1.434 156 C CA -2.936 55.913 59.018 -0.282 0.000 1.314 156 C CB 4.165 31.621 27.740 -0.474 0.000 1.664 156 C HN 1.159 9.290 8.230 -0.165 0.000 0.457 157 C N 0.633 119.753 119.300 -0.301 0.000 2.321 157 C HA 0.583 5.150 4.460 -0.082 -0.156 0.323 157 C C -1.147 173.671 174.990 -0.288 0.000 1.191 157 C CA -1.929 56.982 59.018 -0.179 0.000 1.455 157 C CB 1.165 28.867 27.740 -0.062 0.000 2.083 157 C HN 0.598 8.532 8.230 -0.313 0.109 0.442 158 F N 8.771 128.580 119.950 -0.236 0.000 2.443 158 F HA 0.152 4.510 4.527 -0.282 0.000 0.353 158 F C -0.730 174.918 175.800 -0.252 0.000 1.101 158 F CA 1.075 58.779 58.000 -0.492 0.000 1.226 158 F CB 0.891 39.083 39.000 -1.346 0.000 1.140 158 F HN 0.690 9.003 8.300 0.022 0.000 0.557 159 N N 0.000 118.819 118.700 0.199 0.000 1.763 159 N HA 0.000 5.042 4.740 0.504 0.000 0.220 159 N CA 0.000 53.275 53.050 0.375 0.000 0.885 159 N CB 0.000 38.606 38.487 0.199 0.000 1.341 159 N HN 0.000 8.511 8.380 0.219 0.000 0.667