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 2kjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MDYPSFDKFL GTENAELVYV LRHKHGQFIY VWGEEGAGKS DATA SEQUENCE HLLQAWVAQA LEAGKNAAYI DAASMPLTDA AFEAEYLAVD QVEKLGNEEQ DATA SEQUENCE ALLFSIFNRF RNSGKGFLLL GSEYTPQQLV IREDLRTRMA YCLVYEVKP 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 4.555 4.480 0.125 0.000 0.227 1 M C 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.380 55.300 0.132 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 G N 1.803 110.716 108.800 0.187 0.000 1.701 2 G HA2 -0.098 3.974 3.960 0.187 0.000 0.057 2 G HA3 -0.098 4.007 3.960 0.241 0.000 0.057 2 G C -0.518 174.547 174.900 0.274 0.000 1.314 2 G CA 0.208 45.438 45.100 0.218 0.000 1.162 2 G HN 0.509 8.900 8.290 0.167 0.000 0.358 3 H N 0.075 119.212 119.070 0.112 0.000 3.366 3 H HA -0.436 4.119 4.556 -0.001 0.000 0.233 3 H C -1.947 173.481 175.328 0.166 0.000 1.102 3 H CA 0.878 56.977 56.048 0.085 0.000 1.184 3 H CB -0.727 29.093 29.762 0.097 0.000 1.216 3 H HN 0.054 8.471 8.280 0.230 0.000 0.317 4 H N 0.195 119.275 119.070 0.016 0.000 2.511 4 H HA 0.130 4.636 4.556 -0.083 0.000 0.328 4 H C -2.050 173.340 175.328 0.103 0.000 1.044 4 H CA -1.144 54.901 56.048 -0.004 0.000 1.212 4 H CB 0.562 30.322 29.762 -0.004 0.000 1.428 4 H HN -0.225 8.110 8.280 0.221 0.077 0.483 5 H N 4.093 122.948 119.070 -0.359 0.000 3.017 5 H HA 0.358 4.785 4.556 -0.216 0.000 0.340 5 H C -2.305 173.027 175.328 0.007 0.000 1.014 5 H CA -1.140 54.793 56.048 -0.193 0.000 1.341 5 H CB 1.709 31.423 29.762 -0.080 0.000 1.739 5 H HN -0.070 7.999 8.280 -0.352 0.000 0.506 6 H N 3.401 122.313 119.070 -0.264 0.000 2.840 6 H HA 0.306 4.722 4.556 -0.234 0.000 0.340 6 H C -0.638 174.640 175.328 -0.084 0.000 1.004 6 H CA -0.623 55.298 56.048 -0.211 0.000 1.288 6 H CB 2.924 32.557 29.762 -0.216 0.000 1.607 6 H HN 0.054 8.360 8.280 0.042 0.000 0.522 7 H N 5.091 124.121 119.070 -0.067 0.000 3.253 7 H HA 0.026 4.768 4.556 0.038 -0.162 0.250 7 H C -0.627 174.574 175.328 -0.210 0.000 1.051 7 H CA -0.197 55.850 56.048 -0.002 0.000 1.458 7 H CB -1.095 28.782 29.762 0.193 0.000 1.549 7 H HN 0.429 8.777 8.280 0.114 0.000 0.506 8 H N 7.483 126.518 119.070 -0.058 0.000 2.725 8 H HA 0.122 4.593 4.556 -0.142 0.000 0.283 8 H C -0.558 174.677 175.328 -0.155 0.000 1.110 8 H CA -1.450 54.538 56.048 -0.099 0.000 1.289 8 H CB 0.388 30.144 29.762 -0.011 0.000 1.400 8 H HN -0.209 8.118 8.280 0.079 0.000 0.493 9 S N 5.506 121.114 115.700 -0.155 0.000 2.700 9 S HA -0.086 4.306 4.470 -0.130 0.000 0.321 9 S C -0.494 173.876 174.600 -0.383 0.000 1.161 9 S CA 1.117 59.201 58.200 -0.192 0.000 1.078 9 S CB -0.497 62.639 63.200 -0.107 0.000 1.302 9 S HN 0.545 8.758 8.310 -0.162 0.000 0.540 10 H N 5.532 124.595 119.070 -0.012 0.000 2.959 10 H HA 0.083 4.616 4.556 -0.039 0.000 0.296 10 H C -0.706 174.589 175.328 -0.055 0.000 1.421 10 H CA -0.143 55.891 56.048 -0.025 0.000 1.206 10 H CB 2.173 31.942 29.762 0.011 0.000 1.891 10 H HN -0.542 7.723 8.280 -0.026 0.000 0.573 11 M N 1.729 121.396 119.600 0.113 0.000 3.459 11 M HA -0.209 4.320 4.480 0.081 0.000 0.169 11 M C -1.930 174.329 176.300 -0.068 0.000 1.383 11 M CA -0.202 55.120 55.300 0.037 0.000 0.906 11 M CB -0.264 32.367 32.600 0.052 0.000 1.292 11 M HN 0.104 8.493 8.290 0.165 0.000 0.585 12 D N -0.513 119.728 120.400 -0.265 0.000 2.479 12 D HA 0.078 4.626 4.640 -0.152 0.000 0.218 12 D C -1.358 174.734 176.300 -0.347 0.000 1.177 12 D CA -0.184 53.630 54.000 -0.309 0.000 0.830 12 D CB 0.107 40.697 40.800 -0.351 0.000 1.014 12 D HN 0.193 8.301 8.370 -0.435 0.000 0.503 13 Y N 0.858 121.193 120.300 0.058 0.000 2.341 13 Y HA 0.326 4.915 4.550 0.065 0.000 0.337 13 Y C -1.000 174.955 175.900 0.092 0.000 1.014 13 Y CA -2.805 55.333 58.100 0.063 0.000 1.111 13 Y CB 0.019 38.504 38.460 0.042 0.000 1.194 13 Y HN -0.571 7.593 8.280 -0.069 0.074 0.462 14 P HA -0.109 4.450 4.420 0.230 0.000 0.214 14 P C -0.880 176.623 177.300 0.338 0.000 1.162 14 P CA 0.604 63.893 63.100 0.315 0.000 0.879 14 P CB 0.272 32.260 31.700 0.479 0.000 0.786 15 S N -1.530 114.332 115.700 0.270 0.000 3.454 15 S HA -0.164 4.316 4.470 0.017 0.000 0.508 15 S C -1.301 173.441 174.600 0.237 0.000 0.738 15 S CA 0.638 58.925 58.200 0.145 0.000 1.383 15 S CB -0.315 62.957 63.200 0.121 0.000 0.945 15 S HN -0.071 8.373 8.310 0.223 0.000 0.768 16 F N -0.644 119.312 119.950 0.010 0.000 2.693 16 F HA 0.392 4.910 4.527 -0.015 0.000 0.309 16 F C -1.954 173.842 175.800 -0.008 0.000 1.129 16 F CA -0.867 57.130 58.000 -0.004 0.000 0.948 16 F CB 1.681 40.681 39.000 0.001 0.000 1.315 16 F HN -0.541 7.571 8.300 -0.314 0.000 0.447 17 D N -0.088 120.368 120.400 0.094 0.000 2.622 17 D HA 0.053 4.658 4.640 -0.059 0.000 0.255 17 D C -1.854 174.509 176.300 0.105 0.000 1.246 17 D CA -0.697 53.307 54.000 0.007 0.000 0.795 17 D CB 2.287 43.040 40.800 -0.079 0.000 1.369 17 D HN 0.142 8.627 8.370 0.192 0.000 0.425 18 K N -1.260 119.188 120.400 0.081 0.000 2.484 18 K HA -0.042 4.367 4.320 0.148 0.000 0.280 18 K C -0.650 176.008 176.600 0.096 0.000 1.013 18 K CA -0.092 56.258 56.287 0.105 0.000 1.029 18 K CB 0.740 33.283 32.500 0.071 0.000 0.902 18 K HN -0.040 8.233 8.250 0.040 0.000 0.481 19 F N 3.487 123.436 119.950 -0.001 0.000 2.039 19 F HA -0.234 4.279 4.527 -0.022 0.000 0.294 19 F C 0.371 176.163 175.800 -0.013 0.000 1.130 19 F CA 2.287 60.276 58.000 -0.017 0.000 1.189 19 F CB 0.398 39.381 39.000 -0.028 0.000 0.983 19 F HN 0.001 8.465 8.300 0.273 0.000 0.471 20 L N -7.215 114.138 121.223 0.217 0.000 3.193 20 L HA 0.444 5.031 4.340 0.411 0.000 0.305 20 L C -0.247 176.758 176.870 0.225 0.000 1.299 20 L CA -1.213 53.793 54.840 0.276 0.000 0.904 20 L CB -0.004 42.138 42.059 0.138 0.000 1.331 20 L HN -0.560 7.742 8.230 0.120 0.000 0.588 21 G N 0.996 110.010 108.800 0.357 0.000 2.653 21 G HA2 -0.291 3.752 3.960 0.138 0.000 0.212 21 G HA3 -0.291 3.821 3.960 0.254 0.000 0.212 21 G C -0.381 174.568 174.900 0.082 0.000 1.138 21 G CA 0.749 45.969 45.100 0.200 0.000 0.782 21 G HN 0.367 9.107 8.290 0.750 0.000 0.535 22 T N -1.982 112.590 114.554 0.031 0.000 4.458 22 T HA -0.212 4.116 4.350 -0.036 0.000 0.317 22 T C -0.539 174.127 174.700 -0.057 0.000 0.916 22 T CA 0.332 62.420 62.100 -0.020 0.000 2.068 22 T CB -0.639 68.232 68.868 0.005 0.000 1.908 22 T HN -0.301 7.880 8.240 0.055 0.092 0.934 23 E N 0.643 120.772 120.200 -0.117 0.000 2.391 23 E HA -0.093 4.218 4.350 -0.065 0.000 0.255 23 E C 0.175 176.695 176.600 -0.134 0.000 1.187 23 E CA 0.043 56.369 56.400 -0.124 0.000 0.941 23 E CB 0.508 30.104 29.700 -0.173 0.000 1.010 23 E HN -0.367 7.867 8.360 -0.165 0.027 0.458 24 N N -0.455 118.189 118.700 -0.095 0.000 2.314 24 N HA -0.065 4.629 4.740 -0.078 0.000 0.200 24 N C 0.691 176.146 175.510 -0.091 0.000 1.135 24 N CA 0.233 53.236 53.050 -0.078 0.000 0.835 24 N CB -0.332 38.128 38.487 -0.046 0.000 0.989 24 N HN 0.350 8.686 8.380 -0.072 0.000 0.478 25 A N -0.786 121.948 122.820 -0.144 0.000 2.125 25 A HA -0.256 4.018 4.320 -0.077 0.000 0.219 25 A C 1.323 178.836 177.584 -0.118 0.000 1.156 25 A CA 2.231 54.183 52.037 -0.141 0.000 0.671 25 A CB -0.501 18.360 19.000 -0.232 0.000 0.794 25 A HN 0.344 8.267 8.150 -0.181 0.118 0.459 26 E N -1.614 118.502 120.200 -0.141 0.000 2.209 26 E HA -0.381 3.926 4.350 -0.072 0.000 0.196 26 E C 2.257 178.864 176.600 0.012 0.000 0.993 26 E CA 2.368 58.725 56.400 -0.070 0.000 0.819 26 E CB -0.346 29.303 29.700 -0.084 0.000 0.745 26 E HN -0.144 8.058 8.360 -0.175 0.053 0.477 27 L N -0.837 120.378 121.223 -0.014 0.000 2.109 27 L HA -0.181 4.158 4.340 -0.001 0.000 0.207 27 L C 0.901 177.768 176.870 -0.004 0.000 1.086 27 L CA 2.995 57.831 54.840 -0.007 0.000 0.760 27 L CB 0.013 42.060 42.059 -0.019 0.000 0.910 27 L HN -0.283 7.792 8.230 -0.040 0.131 0.437 28 V N -0.749 119.165 119.914 -0.000 0.000 2.515 28 V HA -0.566 3.547 4.120 -0.013 0.000 0.250 28 V C 1.616 177.722 176.094 0.020 0.000 1.058 28 V CA 4.107 66.409 62.300 0.003 0.000 1.064 28 V CB -0.231 31.596 31.823 0.007 0.000 0.675 28 V HN -0.684 7.387 8.190 -0.012 0.112 0.461 29 Y N -1.146 119.106 120.300 -0.080 0.000 2.352 29 Y HA -0.334 4.164 4.550 -0.087 0.000 0.292 29 Y C 0.449 176.294 175.900 -0.092 0.000 1.136 29 Y CA 2.607 60.651 58.100 -0.095 0.000 1.227 29 Y CB 0.243 38.633 38.460 -0.116 0.000 0.991 29 Y HN -0.359 7.987 8.280 0.132 0.013 0.545 30 V N -3.590 116.273 119.914 -0.086 0.000 2.346 30 V HA -0.269 3.744 4.120 -0.179 0.000 0.244 30 V C 0.678 176.693 176.094 -0.132 0.000 1.037 30 V CA 2.171 64.399 62.300 -0.121 0.000 1.029 30 V CB 0.438 32.237 31.823 -0.039 0.000 0.663 30 V HN -0.760 7.303 8.190 0.020 0.140 0.454 31 L N -0.509 120.657 121.223 -0.095 0.000 2.791 31 L HA -0.347 3.954 4.340 -0.066 0.000 0.276 31 L C -0.774 176.025 176.870 -0.118 0.000 1.136 31 L CA 1.160 55.952 54.840 -0.080 0.000 1.008 31 L CB -1.922 40.106 42.059 -0.051 0.000 1.348 31 L HN -0.441 7.748 8.230 -0.069 0.000 0.476 32 R N 2.956 123.391 120.500 -0.108 0.000 3.236 32 R HA 0.192 4.350 4.340 -0.303 0.000 0.234 32 R C -0.807 175.460 176.300 -0.055 0.000 1.541 32 R CA -1.901 54.092 56.100 -0.178 0.000 1.038 32 R CB 2.142 32.352 30.300 -0.149 0.000 1.587 32 R HN -0.272 7.956 8.270 -0.070 0.000 0.515 33 H N -0.578 118.502 119.070 0.017 0.000 2.517 33 H HA 0.229 4.780 4.556 -0.008 0.000 0.346 33 H C -0.412 174.945 175.328 0.050 0.000 1.222 33 H CA -0.744 55.316 56.048 0.020 0.000 1.314 33 H CB 1.811 31.589 29.762 0.027 0.000 1.609 33 H HN 0.161 8.328 8.280 -0.188 0.000 0.571 34 K N -0.244 120.256 120.400 0.167 0.000 2.318 34 K HA 0.073 4.476 4.320 0.138 0.000 0.243 34 K C -0.972 175.682 176.600 0.091 0.000 1.047 34 K CA -0.095 56.252 56.287 0.100 0.000 0.937 34 K CB 0.601 33.128 32.500 0.045 0.000 1.225 34 K HN 0.195 8.531 8.250 0.144 0.000 0.506 35 H N -3.565 115.622 119.070 0.194 0.000 3.234 35 H HA 0.026 4.586 4.556 0.007 0.000 0.280 35 H C -0.291 175.051 175.328 0.023 0.000 1.601 35 H CA -1.409 54.639 56.048 0.001 0.000 1.198 35 H CB 0.354 30.010 29.762 -0.176 0.000 1.840 35 H HN 0.093 8.326 8.280 -0.077 0.000 0.681 36 G N -2.330 106.546 108.800 0.127 0.000 2.690 36 G HA2 -0.137 3.887 3.960 0.107 0.000 0.239 36 G HA3 -0.137 3.810 3.960 -0.021 0.000 0.239 36 G C -0.483 174.509 174.900 0.153 0.000 1.233 36 G CA -0.325 44.825 45.100 0.083 0.000 0.847 36 G HN 0.071 8.363 8.290 0.004 0.000 0.588 37 Q N -1.018 118.828 119.800 0.076 0.000 1.990 37 Q HA -0.181 4.336 4.340 0.295 0.000 0.200 37 Q C -0.332 175.464 176.000 -0.339 0.000 0.980 37 Q CA 2.417 58.131 55.803 -0.148 0.000 0.832 37 Q CB 0.572 28.952 28.738 -0.598 0.000 0.897 37 Q HN 0.128 8.432 8.270 0.056 0.000 0.427 38 F N -4.306 115.698 119.950 0.091 0.000 2.366 38 F HA 0.723 5.528 4.527 0.117 -0.207 0.366 38 F C -1.076 174.793 175.800 0.114 0.000 1.096 38 F CA -2.097 55.975 58.000 0.120 0.000 1.060 38 F CB 0.718 39.827 39.000 0.180 0.000 1.282 38 F HN -0.595 7.748 8.300 0.073 0.000 0.450 39 I N 2.694 123.373 120.570 0.182 0.000 2.465 39 I HA 0.378 4.784 4.170 0.201 -0.116 0.291 39 I C -2.253 173.956 176.117 0.153 0.000 1.014 39 I CA -2.201 59.155 61.300 0.094 0.000 1.093 39 I CB 2.884 40.757 38.000 -0.212 0.000 1.267 39 I HN 0.901 9.180 8.210 0.115 0.000 0.431 40 Y N 8.781 129.142 120.300 0.103 0.000 2.328 40 Y HA 0.604 5.392 4.550 0.091 -0.184 0.336 40 Y C -2.095 173.890 175.900 0.142 0.000 0.960 40 Y CA -2.057 56.110 58.100 0.112 0.000 1.134 40 Y CB 2.914 41.448 38.460 0.124 0.000 1.166 40 Y HN 0.955 9.347 8.280 0.353 0.099 0.464 41 V N 1.143 120.961 119.914 -0.161 0.000 2.864 41 V HA 0.648 4.910 4.120 0.236 0.000 0.314 41 V C -2.001 174.091 176.094 -0.004 0.000 1.073 41 V CA -3.076 59.226 62.300 0.003 0.000 0.956 41 V CB 3.905 35.669 31.823 -0.098 0.000 1.023 41 V HN 0.857 8.804 8.190 -0.406 0.000 0.435 42 W N 0.178 121.412 121.300 -0.111 0.000 2.802 42 W HA 0.925 5.719 4.660 -0.161 -0.230 0.331 42 W C -0.863 175.622 176.519 -0.057 0.000 1.021 42 W CA -1.807 55.486 57.345 -0.087 0.000 1.259 42 W CB 1.834 31.318 29.460 0.040 0.000 1.323 42 W HN 0.320 8.529 8.180 0.048 0.000 0.432 43 G N 8.028 116.770 108.800 -0.097 0.000 4.024 43 G HA2 -0.494 3.396 3.960 -0.118 0.000 0.206 43 G HA3 -0.494 3.282 3.960 -0.307 0.000 0.206 43 G C -0.373 174.435 174.900 -0.154 0.000 1.608 43 G CA 0.549 45.542 45.100 -0.179 0.000 1.221 43 G HN -0.132 8.136 8.290 -0.036 0.000 0.623 44 E N 2.064 122.150 120.200 -0.189 0.000 2.267 44 E HA -0.366 3.935 4.350 -0.083 0.000 0.197 44 E C -0.201 176.344 176.600 -0.092 0.000 0.998 44 E CA 2.576 58.907 56.400 -0.116 0.000 0.830 44 E CB 0.138 29.770 29.700 -0.112 0.000 0.751 44 E HN 0.001 8.194 8.360 -0.278 0.000 0.491 45 E N -3.389 116.731 120.200 -0.135 0.000 3.155 45 E HA 0.006 4.221 4.350 -0.225 0.000 0.208 45 E C -0.007 176.483 176.600 -0.183 0.000 1.060 45 E CA 1.055 57.338 56.400 -0.195 0.000 1.522 45 E CB 0.622 30.191 29.700 -0.218 0.000 1.433 45 E HN -0.075 8.155 8.360 -0.141 0.046 0.709 46 G N -0.061 108.652 108.800 -0.146 0.000 3.008 46 G HA2 0.033 4.149 3.960 -0.115 0.000 0.272 46 G HA3 0.033 3.823 3.960 -0.123 0.096 0.272 46 G C -1.130 173.724 174.900 -0.077 0.000 0.764 46 G CA -0.113 44.918 45.100 -0.115 0.000 2.029 46 G HN 0.134 8.336 8.290 -0.146 0.000 0.587 47 A N 2.569 125.346 122.820 -0.072 0.000 2.569 47 A HA 0.295 4.590 4.320 -0.042 0.000 0.284 47 A C -0.884 176.684 177.584 -0.028 0.000 0.948 47 A CA -0.632 51.377 52.037 -0.047 0.000 1.007 47 A CB 0.544 19.516 19.000 -0.047 0.000 1.232 47 A HN 0.169 8.214 8.150 -0.092 0.051 0.530 48 G N -1.240 107.543 108.800 -0.027 0.000 2.164 48 G HA2 -0.350 3.613 3.960 0.004 0.000 0.212 48 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.212 48 G C -0.401 174.491 174.900 -0.015 0.000 1.031 48 G CA 0.469 45.564 45.100 -0.009 0.000 0.730 48 G HN -0.374 8.015 8.290 -0.038 -0.122 0.501 49 K N -0.242 120.127 120.400 -0.051 0.000 2.354 49 K HA 0.251 4.590 4.320 0.032 0.000 0.210 49 K C 0.368 176.897 176.600 -0.118 0.000 1.184 49 K CA -0.714 55.546 56.287 -0.045 0.000 0.880 49 K CB 1.347 33.803 32.500 -0.073 0.000 1.328 49 K HN -0.441 7.760 8.250 -0.082 0.000 0.466 50 S N -4.483 111.066 115.700 -0.252 0.000 3.380 50 S HA -0.348 3.992 4.470 -0.217 0.000 0.300 50 S C 0.539 174.991 174.600 -0.246 0.000 1.255 50 S CA 1.839 59.906 58.200 -0.222 0.000 0.963 50 S CB -2.153 60.977 63.200 -0.116 0.000 1.106 50 S HN -0.235 7.923 8.310 -0.299 -0.028 0.629 51 H N -2.479 116.538 119.070 -0.088 0.000 2.428 51 H HA -0.180 4.293 4.556 -0.138 0.000 0.296 51 H C 1.073 176.321 175.328 -0.134 0.000 1.062 51 H CA 2.478 58.458 56.048 -0.114 0.000 1.350 51 H CB -0.560 29.157 29.762 -0.075 0.000 1.403 51 H HN 0.113 8.025 8.280 -0.746 -0.081 0.533 52 L N -0.063 121.096 121.223 -0.106 0.000 2.156 52 L HA -0.067 4.300 4.340 0.046 0.000 0.208 52 L C 1.003 177.905 176.870 0.054 0.000 1.095 52 L CA 1.835 56.673 54.840 -0.004 0.000 0.770 52 L CB -0.276 41.752 42.059 -0.052 0.000 0.914 52 L HN -0.343 7.953 8.230 -0.436 -0.328 0.439 53 L N -1.890 119.319 121.223 -0.023 0.000 2.056 53 L HA -0.429 4.032 4.340 0.201 0.000 0.207 53 L C 2.128 179.032 176.870 0.056 0.000 1.078 53 L CA 3.815 58.698 54.840 0.072 0.000 0.749 53 L CB -0.565 41.498 42.059 0.007 0.000 0.901 53 L HN -0.341 7.704 8.230 -0.128 0.108 0.433 54 Q N -1.405 118.295 119.800 -0.166 0.000 2.119 54 Q HA -0.401 3.754 4.340 -0.308 0.000 0.201 54 Q C 2.446 178.405 176.000 -0.069 0.000 0.972 54 Q CA 3.278 58.931 55.803 -0.249 0.000 0.847 54 Q CB -0.269 28.245 28.738 -0.374 0.000 0.903 54 Q HN 0.257 8.402 8.270 -0.208 0.000 0.433 55 A N 0.471 123.280 122.820 -0.019 0.000 1.883 55 A HA -0.286 4.010 4.320 -0.040 0.000 0.217 55 A C 1.201 178.805 177.584 0.033 0.000 1.186 55 A CA 3.382 55.418 52.037 -0.001 0.000 0.624 55 A CB -0.705 18.300 19.000 0.009 0.000 0.822 55 A HN 0.017 8.154 8.150 -0.023 0.000 0.444 56 W N -0.913 120.323 121.300 -0.107 0.000 2.388 56 W HA -0.299 4.220 4.660 -0.235 0.000 0.294 56 W C 1.796 178.203 176.519 -0.187 0.000 1.212 56 W CA 4.414 61.654 57.345 -0.175 0.000 1.271 56 W CB 0.033 29.404 29.460 -0.148 0.000 1.126 56 W HN -0.400 7.944 8.180 0.274 0.000 0.535 57 V N -0.591 119.286 119.914 -0.063 0.000 2.343 57 V HA -0.629 3.235 4.120 -0.426 0.000 0.247 57 V C 1.722 177.654 176.094 -0.269 0.000 1.051 57 V CA 4.252 66.430 62.300 -0.204 0.000 1.036 57 V CB -0.298 31.565 31.823 0.067 0.000 0.654 57 V HN 0.065 8.344 8.190 0.148 0.000 0.451 58 A N -0.667 122.053 122.820 -0.166 0.000 1.898 58 A HA -0.354 3.886 4.320 -0.132 0.000 0.216 58 A C 1.578 179.027 177.584 -0.226 0.000 1.181 58 A CA 3.400 55.345 52.037 -0.154 0.000 0.620 58 A CB -0.475 18.470 19.000 -0.092 0.000 0.819 58 A HN 0.264 8.274 8.150 -0.105 0.077 0.442 59 Q N -1.028 118.616 119.800 -0.261 0.000 2.226 59 Q HA -0.178 4.279 4.340 -0.206 -0.241 0.204 59 Q C 2.176 177.915 176.000 -0.435 0.000 0.975 59 Q CA 2.187 57.821 55.803 -0.282 0.000 0.866 59 Q CB -0.764 27.840 28.738 -0.224 0.000 0.915 59 Q HN 0.057 8.188 8.270 -0.232 0.000 0.440 60 A N -1.008 121.406 122.820 -0.676 0.000 1.898 60 A HA -0.175 3.581 4.320 -0.941 0.000 0.214 60 A C 1.712 178.943 177.584 -0.588 0.000 1.183 60 A CA 2.384 53.847 52.037 -0.956 0.000 0.622 60 A CB -0.308 17.628 19.000 -1.774 0.000 0.824 60 A HN -0.710 7.008 8.150 -0.689 0.018 0.444 61 L N -1.597 119.375 121.223 -0.419 0.000 2.083 61 L HA -0.264 4.156 4.340 -0.234 -0.220 0.209 61 L C 3.301 180.053 176.870 -0.197 0.000 1.083 61 L CA 2.536 57.226 54.840 -0.250 0.000 0.752 61 L CB -0.274 41.682 42.059 -0.172 0.000 0.899 61 L HN -0.099 7.796 8.230 -0.430 0.077 0.433 62 E N -0.583 119.496 120.200 -0.203 0.000 2.204 62 E HA -0.292 3.987 4.350 -0.118 0.000 0.195 62 E C 0.831 177.342 176.600 -0.148 0.000 0.990 62 E CA 2.359 58.668 56.400 -0.151 0.000 0.821 62 E CB -0.302 29.314 29.700 -0.140 0.000 0.750 62 E HN 0.019 8.222 8.360 -0.238 0.014 0.477 63 A N -3.645 119.058 122.820 -0.196 0.000 2.251 63 A HA 0.120 4.361 4.320 -0.131 0.000 0.209 63 A C 0.034 177.540 177.584 -0.131 0.000 1.187 63 A CA -0.503 51.434 52.037 -0.166 0.000 0.823 63 A CB -0.181 18.692 19.000 -0.212 0.000 0.846 63 A HN -0.533 7.305 8.150 -0.261 0.156 0.486 64 G N -2.635 106.087 108.800 -0.129 0.000 2.136 64 G HA2 -0.321 3.590 3.960 -0.083 0.000 0.242 64 G HA3 -0.321 3.597 3.960 -0.071 0.000 0.242 64 G C -0.320 174.529 174.900 -0.085 0.000 0.989 64 G CA 0.176 45.222 45.100 -0.091 0.000 0.682 64 G HN -0.321 7.670 8.290 -0.149 0.210 0.522 65 K N -0.000 120.322 120.400 -0.129 0.000 2.118 65 K HA 0.244 4.548 4.320 -0.027 0.000 0.254 65 K C -1.127 175.418 176.600 -0.091 0.000 0.961 65 K CA -2.323 53.914 56.287 -0.083 0.000 0.876 65 K CB 1.318 33.778 32.500 -0.066 0.000 1.077 65 K HN -0.595 7.499 8.250 -0.193 0.041 0.440 66 N N 0.161 118.864 118.700 0.006 0.000 2.488 66 N HA -0.030 4.695 4.740 -0.026 0.000 0.274 66 N C -1.665 173.870 175.510 0.042 0.000 1.111 66 N CA 0.013 53.071 53.050 0.014 0.000 0.974 66 N CB 1.409 39.925 38.487 0.050 0.000 1.089 66 N HN 0.232 8.642 8.380 0.050 0.000 0.465 67 A N 3.511 126.317 122.820 -0.022 0.000 2.566 67 A HA 0.759 5.342 4.320 0.069 -0.222 0.297 67 A C -2.379 175.214 177.584 0.015 0.000 1.059 67 A CA -0.815 51.205 52.037 -0.028 0.000 0.691 67 A CB 3.143 21.984 19.000 -0.265 0.000 1.282 67 A HN 0.091 8.221 8.150 -0.034 0.000 0.401 68 A N 2.190 125.059 122.820 0.083 0.000 2.574 68 A HA 0.534 4.908 4.320 0.090 0.000 0.297 68 A C -3.369 174.325 177.584 0.184 0.000 1.062 68 A CA -0.538 51.553 52.037 0.089 0.000 0.686 68 A CB 3.088 22.098 19.000 0.017 0.000 1.285 68 A HN 0.771 8.994 8.150 0.122 0.000 0.403 69 Y N -0.194 120.151 120.300 0.075 0.000 2.393 69 Y HA 1.026 5.863 4.550 0.127 -0.211 0.341 69 Y C -1.770 174.168 175.900 0.063 0.000 0.988 69 Y CA -2.627 55.530 58.100 0.094 0.000 1.078 69 Y CB 2.222 40.741 38.460 0.098 0.000 1.203 69 Y HN 0.030 8.325 8.280 0.025 0.000 0.453 70 I N 2.583 123.191 120.570 0.062 0.000 2.498 70 I HA 0.196 4.265 4.170 -0.168 0.000 0.290 70 I C -1.319 174.840 176.117 0.070 0.000 1.032 70 I CA -1.239 60.044 61.300 -0.028 0.000 1.073 70 I CB 3.996 41.985 38.000 -0.018 0.000 1.251 70 I HN 0.853 9.067 8.210 0.182 0.105 0.426 71 D N 8.025 128.455 120.400 0.051 0.000 2.344 71 D HA 0.074 4.889 4.640 0.107 -0.110 0.253 71 D C 0.195 176.526 176.300 0.052 0.000 1.255 71 D CA 1.114 55.161 54.000 0.078 0.000 0.894 71 D CB 0.106 40.951 40.800 0.076 0.000 1.067 71 D HN 0.600 8.963 8.370 -0.011 0.000 0.492 72 A N 3.860 126.716 122.820 0.061 0.000 2.248 72 A HA -0.024 4.323 4.320 0.044 0.000 0.210 72 A C -0.889 176.726 177.584 0.051 0.000 1.174 72 A CA 1.594 53.664 52.037 0.054 0.000 0.750 72 A CB -0.051 18.990 19.000 0.068 0.000 0.780 72 A HN 0.608 8.802 8.150 0.073 0.000 0.478 73 A N -5.699 117.151 122.820 0.050 0.000 2.585 73 A HA 0.145 4.491 4.320 0.044 0.000 0.266 73 A C -0.880 176.727 177.584 0.038 0.000 1.178 73 A CA 0.266 52.331 52.037 0.046 0.000 0.966 73 A CB 0.433 19.465 19.000 0.053 0.000 1.170 73 A HN 0.001 8.074 8.150 0.054 0.109 0.558 74 S N -1.512 114.209 115.700 0.035 0.000 2.658 74 S HA 0.134 4.620 4.470 0.026 0.000 0.277 74 S C -0.509 174.100 174.600 0.016 0.000 1.078 74 S CA 0.507 58.724 58.200 0.028 0.000 1.124 74 S CB 1.405 64.626 63.200 0.035 0.000 1.016 74 S HN -0.042 8.119 8.310 0.036 0.171 0.543 75 M N 2.911 122.517 119.600 0.011 0.000 2.457 75 M HA 0.495 4.972 4.480 -0.004 0.000 0.300 75 M C -2.809 173.491 176.300 0.000 0.000 1.141 75 M CA -2.079 53.218 55.300 -0.005 0.000 0.901 75 M CB 2.999 35.580 32.600 -0.031 0.000 1.687 75 M HN 0.271 8.463 8.290 0.018 0.109 0.449 76 P HA 0.193 4.620 4.420 0.011 0.000 0.278 76 P C -1.645 175.653 177.300 -0.003 0.000 1.258 76 P CA -0.808 62.295 63.100 0.004 0.000 0.811 76 P CB 0.817 32.521 31.700 0.006 0.000 1.063 77 L N -1.839 119.385 121.223 0.002 0.000 2.334 77 L HA 0.271 4.599 4.340 -0.020 0.000 0.277 77 L C -0.431 176.438 176.870 -0.001 0.000 1.075 77 L CA -0.280 54.554 54.840 -0.009 0.000 0.804 77 L CB 1.152 43.204 42.059 -0.012 0.000 1.174 77 L HN -0.041 8.194 8.230 0.009 0.000 0.438 78 T N -0.275 114.275 114.554 -0.007 0.000 2.901 78 T HA 0.359 4.729 4.350 0.034 0.000 0.293 78 T C 0.003 174.729 174.700 0.042 0.000 1.084 78 T CA -2.561 59.552 62.100 0.021 0.000 1.008 78 T CB 2.606 71.486 68.868 0.020 0.000 1.170 78 T HN -0.671 7.553 8.240 -0.028 0.000 0.509 79 D N 0.497 120.963 120.400 0.110 0.000 2.264 79 D HA -0.221 4.632 4.640 0.355 0.000 0.208 79 D C 1.468 177.917 176.300 0.247 0.000 0.966 79 D CA 2.488 56.635 54.000 0.245 0.000 0.864 79 D CB -0.662 40.262 40.800 0.208 0.000 0.933 79 D HN 0.532 8.958 8.370 0.092 0.000 0.499 80 A N -0.473 122.421 122.820 0.122 0.000 2.070 80 A HA -0.193 4.198 4.320 0.118 0.000 0.220 80 A C 1.741 179.374 177.584 0.081 0.000 1.159 80 A CA 2.098 54.193 52.037 0.097 0.000 0.656 80 A CB -1.034 17.997 19.000 0.051 0.000 0.800 80 A HN 0.283 8.446 8.150 0.087 0.040 0.453 81 A N -1.284 121.544 122.820 0.014 0.000 2.070 81 A HA -0.242 4.067 4.320 -0.020 0.000 0.220 81 A C 1.824 179.368 177.584 -0.066 0.000 1.159 81 A CA 2.290 54.288 52.037 -0.066 0.000 0.656 81 A CB -0.710 18.187 19.000 -0.173 0.000 0.800 81 A HN -0.404 7.589 8.150 0.006 0.161 0.453 82 F N -3.063 116.914 119.950 0.045 0.000 2.546 82 F HA -0.247 4.324 4.527 0.073 0.000 0.298 82 F C 1.141 176.986 175.800 0.074 0.000 1.120 82 F CA 2.939 60.975 58.000 0.059 0.000 1.456 82 F CB -0.491 38.531 39.000 0.036 0.000 1.088 82 F HN -0.488 7.766 8.300 0.183 0.155 0.572 83 E N -2.138 118.186 120.200 0.206 0.000 2.208 83 E HA -0.248 4.189 4.350 0.144 0.000 0.193 83 E C 0.017 176.691 176.600 0.124 0.000 0.988 83 E CA 0.921 57.405 56.400 0.141 0.000 0.828 83 E CB 0.062 29.819 29.700 0.094 0.000 0.763 83 E HN -0.440 7.858 8.360 0.177 0.168 0.478 84 A N -1.441 121.453 122.820 0.123 0.000 2.363 84 A HA 0.048 4.545 4.320 0.103 -0.115 0.270 84 A C -0.762 176.919 177.584 0.162 0.000 1.121 84 A CA -0.430 51.681 52.037 0.123 0.000 0.800 84 A CB 0.866 19.930 19.000 0.107 0.000 1.052 84 A HN -0.599 7.467 8.150 0.115 0.153 0.493 85 E N 2.715 122.995 120.200 0.134 0.000 2.216 85 E HA 0.007 4.379 4.350 0.038 0.000 0.192 85 E C -0.520 176.010 176.600 -0.116 0.000 0.973 85 E CA 0.494 56.902 56.400 0.014 0.000 0.851 85 E CB 1.515 31.194 29.700 -0.035 0.000 0.804 85 E HN 0.002 8.348 8.360 0.152 0.105 0.477 86 Y N -2.275 117.988 120.300 -0.062 0.000 2.369 86 Y HA 0.374 5.120 4.550 0.070 -0.154 0.337 86 Y C -1.394 174.554 175.900 0.080 0.000 0.961 86 Y CA -1.196 56.828 58.100 -0.127 0.000 1.186 86 Y CB 0.428 38.469 38.460 -0.700 0.000 1.139 86 Y HN -0.167 8.287 8.280 0.291 0.000 0.494 87 L N 3.318 124.812 121.223 0.453 0.000 2.329 87 L HA 0.851 5.549 4.340 0.307 -0.174 0.279 87 L C -1.620 175.565 176.870 0.525 0.000 1.014 87 L CA -1.861 53.222 54.840 0.406 0.000 0.814 87 L CB 2.924 45.173 42.059 0.317 0.000 1.257 87 L HN 0.861 9.300 8.230 0.528 0.108 0.424 88 A N 3.540 126.612 122.820 0.421 0.000 2.343 88 A HA 0.843 5.561 4.320 0.336 -0.196 0.308 88 A C -2.203 175.530 177.584 0.249 0.000 1.092 88 A CA -1.702 50.559 52.037 0.372 0.000 0.751 88 A CB 3.130 22.399 19.000 0.449 0.000 1.203 88 A HN 0.934 9.290 8.150 0.344 0.000 0.452 89 V N 5.236 125.255 119.914 0.175 0.000 2.376 89 V HA 0.680 5.083 4.120 0.138 -0.200 0.287 89 V C -1.666 174.485 176.094 0.094 0.000 1.015 89 V CA -1.301 61.077 62.300 0.131 0.000 0.834 89 V CB 2.315 34.204 31.823 0.111 0.000 1.001 89 V HN 1.000 9.177 8.190 0.160 0.108 0.428 90 D N 5.660 126.119 120.400 0.097 0.000 2.228 90 D HA 0.492 5.279 4.640 0.017 -0.137 0.247 90 D C -0.456 175.881 176.300 0.061 0.000 0.995 90 D CA -1.725 52.309 54.000 0.056 0.000 0.903 90 D CB 3.872 44.706 40.800 0.058 0.000 1.205 90 D HN -0.045 8.402 8.370 0.127 0.000 0.459 91 Q N -2.285 117.543 119.800 0.047 0.000 2.502 91 Q HA -0.427 3.953 4.340 0.068 0.000 0.273 91 Q C -1.851 174.202 176.000 0.088 0.000 1.127 91 Q CA 0.922 56.765 55.803 0.067 0.000 0.952 91 Q CB -1.516 27.260 28.738 0.063 0.000 1.333 91 Q HN 0.360 8.643 8.270 0.021 0.000 0.494 92 V N 0.189 120.162 119.914 0.098 0.000 2.446 92 V HA -0.286 3.897 4.120 0.105 0.000 0.276 92 V C -1.328 174.851 176.094 0.141 0.000 1.030 92 V CA 1.413 63.786 62.300 0.122 0.000 1.033 92 V CB -0.549 31.366 31.823 0.154 0.000 0.993 92 V HN -0.866 7.351 8.190 0.081 0.022 0.477 93 E N 3.783 124.049 120.200 0.111 0.000 1.249 93 E HA 0.036 4.437 4.350 0.085 0.000 0.209 93 E C -0.205 176.430 176.600 0.059 0.000 1.023 93 E CA 0.235 56.690 56.400 0.092 0.000 0.992 93 E CB -0.062 29.709 29.700 0.120 0.000 4.746 93 E HN -0.110 8.307 8.360 0.095 0.000 0.661 94 K N -0.197 120.240 120.400 0.061 0.000 2.476 94 K HA 0.098 4.439 4.320 0.035 0.000 0.196 94 K C -0.020 176.604 176.600 0.040 0.000 1.025 94 K CA -0.529 55.785 56.287 0.045 0.000 1.138 94 K CB -0.195 32.333 32.500 0.046 0.000 0.860 94 K HN -0.141 8.153 8.250 0.074 0.000 0.515 95 L N -1.147 120.104 121.223 0.047 0.000 2.499 95 L HA -0.306 4.060 4.340 0.043 0.000 0.273 95 L C 0.567 177.455 176.870 0.030 0.000 1.195 95 L CA 0.380 55.247 54.840 0.044 0.000 0.882 95 L CB -0.146 41.949 42.059 0.060 0.000 1.133 95 L HN -0.630 7.546 8.230 0.057 0.088 0.483 96 G N 2.378 111.194 108.800 0.026 0.000 2.680 96 G HA2 0.139 4.106 3.960 0.012 0.000 0.224 96 G HA3 0.139 4.138 3.960 0.015 -0.030 0.224 96 G C -1.509 173.398 174.900 0.012 0.000 1.454 96 G CA 0.439 45.549 45.100 0.016 0.000 0.900 96 G HN 0.518 9.173 8.290 0.029 -0.348 0.570 97 N N -1.547 117.162 118.700 0.015 0.000 3.400 97 N HA 0.134 4.874 4.740 0.001 0.000 0.246 97 N C 0.861 176.383 175.510 0.020 0.000 1.034 97 N CA 0.771 53.827 53.050 0.009 0.000 1.158 97 N CB 1.063 39.552 38.487 0.003 0.000 1.349 97 N HN -0.016 8.778 8.380 0.019 -0.402 0.865 98 E N 0.364 120.579 120.200 0.026 0.000 2.077 98 E HA -0.244 4.130 4.350 0.040 0.000 0.193 98 E C 1.345 177.977 176.600 0.053 0.000 0.989 98 E CA 3.791 60.214 56.400 0.039 0.000 0.800 98 E CB -0.075 29.647 29.700 0.036 0.000 0.746 98 E HN 0.531 8.903 8.360 0.021 0.000 0.452 99 E N -1.067 119.159 120.200 0.044 0.000 2.150 99 E HA -0.241 4.135 4.350 0.042 0.000 0.193 99 E C 2.317 178.952 176.600 0.058 0.000 0.985 99 E CA 2.970 59.396 56.400 0.043 0.000 0.814 99 E CB -0.945 28.774 29.700 0.032 0.000 0.752 99 E HN 0.386 8.767 8.360 0.035 0.000 0.466 100 Q N -0.322 119.515 119.800 0.062 0.000 2.083 100 Q HA -0.206 4.193 4.340 0.098 0.000 0.198 100 Q C 1.967 178.043 176.000 0.126 0.000 0.969 100 Q CA 2.869 58.722 55.803 0.084 0.000 0.838 100 Q CB -0.436 28.334 28.738 0.053 0.000 0.900 100 Q HN 0.067 8.246 8.270 0.048 0.120 0.436 101 A N 0.837 123.717 122.820 0.099 0.000 1.930 101 A HA -0.245 4.163 4.320 0.147 0.000 0.217 101 A C 1.786 179.507 177.584 0.228 0.000 1.175 101 A CA 3.041 55.163 52.037 0.142 0.000 0.627 101 A CB -0.574 18.469 19.000 0.072 0.000 0.815 101 A HN 0.218 8.407 8.150 0.065 0.000 0.443 102 L N -0.137 121.183 121.223 0.161 0.000 2.017 102 L HA -0.233 4.256 4.340 0.249 0.000 0.208 102 L C 1.876 178.792 176.870 0.077 0.000 1.073 102 L CA 3.071 58.005 54.840 0.156 0.000 0.745 102 L CB -0.825 41.288 42.059 0.090 0.000 0.894 102 L HN 0.266 8.390 8.230 0.119 0.178 0.432 103 L N -0.676 120.581 121.223 0.057 0.000 2.042 103 L HA -0.410 3.839 4.340 -0.151 0.000 0.210 103 L C 1.836 178.788 176.870 0.137 0.000 1.076 103 L CA 3.031 57.880 54.840 0.015 0.000 0.749 103 L CB -1.296 40.817 42.059 0.089 0.000 0.893 103 L HN 0.236 8.399 8.230 0.078 0.113 0.432 104 F N 0.142 120.167 119.950 0.125 0.000 2.091 104 F HA -0.514 4.183 4.527 0.284 0.000 0.299 104 F C 1.510 177.399 175.800 0.149 0.000 1.103 104 F CA 3.696 61.798 58.000 0.171 0.000 1.228 104 F CB -0.217 38.839 39.000 0.093 0.000 0.984 104 F HN 0.367 8.777 8.300 0.364 0.109 0.477 105 S N 0.112 115.931 115.700 0.199 0.000 2.382 105 S HA -0.392 4.097 4.470 0.031 0.000 0.228 105 S C 2.382 177.048 174.600 0.111 0.000 1.027 105 S CA 3.550 61.849 58.200 0.164 0.000 0.991 105 S CB -0.307 63.122 63.200 0.382 0.000 0.823 105 S HN -0.023 8.320 8.310 0.350 0.177 0.469 106 I N 2.101 122.631 120.570 -0.067 0.000 2.163 106 I HA -0.556 3.466 4.170 -0.248 0.000 0.243 106 I C 1.729 177.410 176.117 -0.728 0.000 1.085 106 I CA 4.108 65.114 61.300 -0.491 0.000 1.347 106 I CB -0.226 37.287 38.000 -0.812 0.000 1.044 106 I HN 0.012 8.097 8.210 -0.060 0.089 0.408 107 F N -1.331 118.298 119.950 -0.535 0.000 2.126 107 F HA -0.497 3.766 4.527 -0.440 0.000 0.299 107 F C 2.074 177.662 175.800 -0.354 0.000 1.096 107 F CA 4.520 62.255 58.000 -0.440 0.000 1.255 107 F CB -0.519 38.272 39.000 -0.349 0.000 0.997 107 F HN 0.110 8.200 8.300 -0.232 0.071 0.479 108 N N -0.971 117.611 118.700 -0.197 0.000 2.084 108 N HA -0.328 4.292 4.740 -0.200 0.000 0.190 108 N C 2.027 177.516 175.510 -0.034 0.000 1.030 108 N CA 3.223 56.167 53.050 -0.177 0.000 0.849 108 N CB -0.123 38.228 38.487 -0.226 0.000 1.012 108 N HN -0.182 7.952 8.380 -0.278 0.079 0.423 109 R N -0.319 120.196 120.500 0.026 0.000 2.120 109 R HA -0.292 4.107 4.340 0.098 0.000 0.234 109 R C 2.771 179.244 176.300 0.288 0.000 1.123 109 R CA 3.208 59.396 56.100 0.147 0.000 0.975 109 R CB -0.407 30.047 30.300 0.257 0.000 0.866 109 R HN 0.094 8.362 8.270 -0.004 0.000 0.446 110 F N -0.940 119.030 119.950 0.034 0.000 2.060 110 F HA -0.105 4.496 4.527 0.045 -0.047 0.295 110 F C 2.359 178.164 175.800 0.009 0.000 1.120 110 F CA 1.193 59.222 58.000 0.049 0.000 1.205 110 F CB -1.092 37.983 39.000 0.125 0.000 0.986 110 F HN 0.044 8.330 8.300 0.144 0.101 0.470 111 R N -1.291 119.289 120.500 0.134 0.000 2.115 111 R HA -0.309 4.000 4.340 -0.052 0.000 0.230 111 R C 2.538 178.816 176.300 -0.036 0.000 1.111 111 R CA 1.988 58.051 56.100 -0.061 0.000 0.976 111 R CB -0.347 29.775 30.300 -0.297 0.000 0.870 111 R HN 0.027 8.370 8.270 0.121 0.000 0.445 112 N N -1.696 117.002 118.700 -0.004 0.000 2.080 112 N HA -0.153 4.575 4.740 -0.021 0.000 0.189 112 N C 1.326 176.844 175.510 0.014 0.000 1.036 112 N CA 2.803 55.852 53.050 -0.002 0.000 0.846 112 N CB 0.112 38.603 38.487 0.006 0.000 1.015 112 N HN 0.259 8.523 8.380 0.015 0.125 0.423 113 S N -1.526 114.198 115.700 0.041 0.000 2.428 113 S HA -0.058 4.425 4.470 0.021 0.000 0.230 113 S C 0.865 175.469 174.600 0.007 0.000 1.014 113 S CA 0.909 59.127 58.200 0.030 0.000 0.957 113 S CB 1.078 64.310 63.200 0.052 0.000 0.784 113 S HN -0.562 7.792 8.310 0.073 0.000 0.499 114 G N -0.966 107.837 108.800 0.005 0.000 2.142 114 G HA2 -0.395 3.561 3.960 -0.006 0.000 0.225 114 G HA3 -0.395 3.554 3.960 -0.019 0.000 0.225 114 G C -1.002 173.851 174.900 -0.078 0.000 1.015 114 G CA -0.013 45.075 45.100 -0.019 0.000 0.716 114 G HN -0.342 7.937 8.290 0.028 0.028 0.508 115 K N -0.654 119.683 120.400 -0.104 0.000 2.047 115 K HA 0.710 4.820 4.320 -0.349 0.000 0.244 115 K C -1.817 174.476 176.600 -0.512 0.000 1.048 115 K CA -1.492 54.631 56.287 -0.274 0.000 0.871 115 K CB 2.989 35.394 32.500 -0.159 0.000 1.445 115 K HN -0.380 7.831 8.250 -0.026 0.024 0.514 116 G N -2.484 105.792 108.800 -0.874 0.000 3.190 116 G HA2 -0.293 2.827 3.960 -1.746 0.000 0.686 116 G HA3 -0.293 2.082 3.960 -2.642 0.000 0.686 116 G C -1.256 172.667 174.900 -1.628 0.000 1.033 116 G CA -0.285 43.741 45.100 -1.789 0.000 0.797 116 G HN -0.373 7.668 8.290 -0.639 -0.135 0.567 117 F N 3.157 122.454 119.950 -1.089 0.000 2.482 117 F HA 0.240 4.418 4.527 -0.763 -0.110 0.331 117 F C -1.907 173.960 175.800 0.112 0.000 1.115 117 F CA -0.547 57.155 58.000 -0.498 0.000 0.955 117 F CB 3.661 42.452 39.000 -0.349 0.000 1.136 117 F HN 0.319 8.142 8.300 -0.794 0.000 0.452 118 L N 3.181 124.606 121.223 0.337 0.000 2.422 118 L HA 1.110 6.019 4.340 0.534 -0.249 0.264 118 L C -2.437 174.532 176.870 0.166 0.000 0.984 118 L CA -1.231 53.876 54.840 0.444 0.000 0.819 118 L CB 5.240 47.647 42.059 0.580 0.000 1.330 118 L HN 1.039 9.184 8.230 0.035 0.106 0.410 119 L N 5.726 127.010 121.223 0.103 0.000 2.482 119 L HA 0.961 5.503 4.340 -0.081 -0.251 0.269 119 L C -2.757 174.136 176.870 0.038 0.000 0.967 119 L CA -1.041 53.754 54.840 -0.075 0.000 0.851 119 L CB 3.541 45.382 42.059 -0.363 0.000 1.242 119 L HN 0.384 8.763 8.230 0.249 0.000 0.404 120 L N 5.620 126.856 121.223 0.022 0.000 2.354 120 L HA 1.035 5.638 4.340 0.021 -0.250 0.269 120 L C -1.067 175.637 176.870 -0.277 0.000 1.005 120 L CA -1.747 53.078 54.840 -0.026 0.000 0.819 120 L CB 3.685 45.830 42.059 0.144 0.000 1.311 120 L HN 0.754 9.004 8.230 0.033 0.000 0.423 121 G N -0.978 107.679 108.800 -0.238 0.000 2.701 121 G HA2 0.754 4.730 3.960 -0.461 0.000 0.300 121 G HA3 0.754 4.600 3.960 -0.189 0.000 0.300 121 G C -2.485 172.311 174.900 -0.173 0.000 1.410 121 G CA -0.557 44.373 45.100 -0.284 0.000 1.014 121 G HN 0.228 8.452 8.290 -0.109 0.000 0.509 122 S N 3.002 118.613 115.700 -0.149 0.000 2.800 122 S HA 0.473 4.950 4.470 0.011 0.000 0.293 122 S C -1.098 173.529 174.600 0.045 0.000 1.209 122 S CA -0.949 57.258 58.200 0.011 0.000 0.884 122 S CB 2.451 65.732 63.200 0.135 0.000 1.244 122 S HN 0.103 8.283 8.310 -0.217 0.000 0.540 123 E N -0.153 120.031 120.200 -0.025 0.000 2.476 123 E HA 0.163 4.479 4.350 -0.057 0.000 0.199 123 E C -0.256 176.159 176.600 -0.308 0.000 1.021 123 E CA 0.380 56.634 56.400 -0.243 0.000 0.907 123 E CB 1.111 30.471 29.700 -0.567 0.000 0.974 123 E HN 0.603 8.985 8.360 0.037 0.000 0.489 124 Y N -2.227 118.185 120.300 0.187 0.000 3.131 124 Y HA 0.127 4.723 4.550 0.076 0.000 0.163 124 Y C -1.216 174.595 175.900 -0.149 0.000 0.886 124 Y CA 0.566 58.699 58.100 0.054 0.000 1.800 124 Y CB 1.811 40.281 38.460 0.017 0.000 1.321 124 Y HN -0.781 7.593 8.280 0.239 0.049 0.387 125 T N -6.851 107.769 114.554 0.110 0.000 2.983 125 T HA 0.259 4.535 4.350 -0.125 0.000 0.357 125 T C -2.236 172.380 174.700 -0.140 0.000 1.830 125 T CA -1.900 60.110 62.100 -0.151 0.000 1.080 125 T CB 0.552 69.189 68.868 -0.386 0.000 1.675 125 T HN -0.734 7.672 8.240 0.278 0.000 0.497 126 P HA -0.089 4.208 4.420 -0.205 0.000 0.222 126 P C -0.174 176.983 177.300 -0.237 0.000 1.153 126 P CA 1.735 64.588 63.100 -0.411 0.000 0.798 126 P CB 0.760 32.013 31.700 -0.744 0.000 0.796 127 Q N -5.124 114.528 119.800 -0.247 0.000 2.282 127 Q HA 0.031 4.269 4.340 -0.169 0.000 0.206 127 Q C 0.651 176.559 176.000 -0.154 0.000 0.878 127 Q CA 0.698 56.388 55.803 -0.189 0.000 0.944 127 Q CB -0.400 28.219 28.738 -0.197 0.000 1.100 127 Q HN 0.141 8.202 8.270 -0.298 0.031 0.509 128 Q N -0.923 118.789 119.800 -0.146 0.000 2.280 128 Q HA 0.038 4.302 4.340 -0.127 0.000 0.244 128 Q C -0.067 175.859 176.000 -0.124 0.000 0.847 128 Q CA -0.186 55.540 55.803 -0.129 0.000 0.945 128 Q CB 1.574 30.236 28.738 -0.127 0.000 1.115 128 Q HN -0.626 7.369 8.270 -0.152 0.183 0.513 129 L N -0.411 120.757 121.223 -0.092 0.000 2.452 129 L HA 0.031 4.278 4.340 -0.154 0.000 0.267 129 L C -0.271 176.548 176.870 -0.085 0.000 1.188 129 L CA -0.089 54.701 54.840 -0.084 0.000 0.821 129 L CB 1.041 43.106 42.059 0.010 0.000 1.102 129 L HN -0.535 7.647 8.230 -0.080 0.000 0.470 130 V N 2.520 122.379 119.914 -0.091 0.000 2.341 130 V HA -0.037 4.037 4.120 -0.077 0.000 0.248 130 V C -0.713 175.356 176.094 -0.042 0.000 1.107 130 V CA 0.811 63.068 62.300 -0.072 0.000 1.069 130 V CB -2.593 29.185 31.823 -0.075 0.000 1.177 130 V HN 0.194 8.316 8.190 -0.114 0.000 0.492 131 I N 1.229 121.774 120.570 -0.041 0.000 3.279 131 I HA 0.424 4.583 4.170 -0.018 0.000 0.315 131 I C -1.969 174.121 176.117 -0.044 0.000 1.187 131 I CA -2.475 58.809 61.300 -0.027 0.000 0.953 131 I CB 2.328 40.325 38.000 -0.005 0.000 1.279 131 I HN -0.633 7.544 8.210 -0.055 0.000 0.465 132 R N 0.561 121.033 120.500 -0.046 0.000 2.615 132 R HA 0.063 4.363 4.340 -0.067 0.000 0.270 132 R C 1.637 177.891 176.300 -0.077 0.000 1.081 132 R CA -0.952 55.106 56.100 -0.069 0.000 1.154 132 R CB 0.922 31.168 30.300 -0.090 0.000 1.063 132 R HN 0.192 8.443 8.270 -0.032 0.000 0.519 133 E N 4.111 124.259 120.200 -0.086 0.000 2.268 133 E HA -0.373 3.928 4.350 -0.081 0.000 0.195 133 E C 0.790 177.340 176.600 -0.083 0.000 0.995 133 E CA 3.407 59.757 56.400 -0.083 0.000 0.836 133 E CB -0.532 29.122 29.700 -0.078 0.000 0.763 133 E HN 0.595 8.903 8.360 -0.087 0.000 0.491 134 D N -1.388 118.940 120.400 -0.120 0.000 2.144 134 D HA -0.213 4.393 4.640 -0.057 0.000 0.200 134 D C 1.887 178.205 176.300 0.030 0.000 0.978 134 D CA 2.730 56.644 54.000 -0.144 0.000 0.833 134 D CB -0.880 39.633 40.800 -0.477 0.000 0.961 134 D HN 0.382 8.628 8.370 -0.145 0.038 0.470 135 L N 0.206 121.432 121.223 0.005 0.000 2.095 135 L HA -0.155 4.373 4.340 0.312 0.000 0.204 135 L C 1.467 178.310 176.870 -0.046 0.000 1.080 135 L CA 2.093 56.997 54.840 0.107 0.000 0.759 135 L CB 0.170 42.291 42.059 0.104 0.000 0.914 135 L HN -0.934 7.251 8.230 -0.075 0.000 0.439 136 R N -1.679 118.780 120.500 -0.068 0.000 2.105 136 R HA -0.344 3.926 4.340 -0.117 0.000 0.239 136 R C 1.987 178.181 176.300 -0.176 0.000 1.135 136 R CA 3.322 59.352 56.100 -0.117 0.000 0.967 136 R CB -0.136 30.101 30.300 -0.105 0.000 0.861 136 R HN -0.050 8.186 8.270 -0.055 0.000 0.442 137 T N -3.389 111.074 114.554 -0.150 0.000 2.867 137 T HA -0.175 4.040 4.350 -0.224 0.000 0.268 137 T C 2.078 176.590 174.700 -0.313 0.000 1.057 137 T CA 3.276 65.258 62.100 -0.197 0.000 1.136 137 T CB -0.485 68.318 68.868 -0.109 0.000 0.874 137 T HN -0.415 7.754 8.240 -0.097 0.013 0.466 138 R N 1.377 121.696 120.500 -0.302 0.000 2.148 138 R HA -0.096 4.175 4.340 -0.116 0.000 0.223 138 R C 2.132 177.980 176.300 -0.753 0.000 1.088 138 R CA 1.945 57.732 56.100 -0.521 0.000 0.985 138 R CB -0.923 28.828 30.300 -0.914 0.000 0.880 138 R HN -0.756 7.276 8.270 -0.202 0.116 0.451 139 M N -2.214 117.068 119.600 -0.531 0.000 2.446 139 M HA -0.119 4.270 4.480 -0.150 0.000 0.263 139 M C 1.439 177.592 176.300 -0.245 0.000 1.066 139 M CA 0.944 56.073 55.300 -0.284 0.000 1.087 139 M CB -1.651 30.831 32.600 -0.197 0.000 1.406 139 M HN -0.227 7.676 8.290 -0.416 0.137 0.459 140 A N -1.392 121.213 122.820 -0.358 0.000 2.119 140 A HA -0.124 4.037 4.320 -0.265 0.000 0.217 140 A C 0.595 177.987 177.584 -0.320 0.000 1.153 140 A CA 1.625 53.449 52.037 -0.356 0.000 0.692 140 A CB -0.679 18.060 19.000 -0.435 0.000 0.799 140 A HN -0.684 7.042 8.150 -0.428 0.167 0.458 141 Y N -5.394 114.801 120.300 -0.175 0.000 2.561 141 Y HA -0.144 4.339 4.550 -0.111 0.000 0.291 141 Y C -0.216 175.633 175.900 -0.085 0.000 1.141 141 Y CA 0.963 58.965 58.100 -0.163 0.000 1.303 141 Y CB -0.252 38.039 38.460 -0.282 0.000 1.015 141 Y HN -0.647 7.283 8.280 -0.299 0.170 0.547 142 C N -1.851 117.533 119.300 0.140 0.000 2.388 142 C HA -0.048 4.643 4.460 0.385 0.000 0.362 142 C C -0.205 174.909 174.990 0.207 0.000 1.266 142 C CA -0.461 58.717 59.018 0.267 0.000 2.028 142 C CB 1.305 29.255 27.740 0.350 0.000 2.440 142 C HN -0.738 7.363 8.230 0.065 0.169 0.547 143 L N 4.702 126.096 121.223 0.285 0.000 2.436 143 L HA 0.056 4.493 4.340 0.162 0.000 0.265 143 L C -0.743 176.281 176.870 0.256 0.000 1.168 143 L CA -0.318 54.675 54.840 0.255 0.000 0.815 143 L CB 1.328 43.617 42.059 0.383 0.000 1.109 143 L HN 0.633 8.976 8.230 0.362 0.104 0.462 144 V N 0.566 120.548 119.914 0.114 0.000 2.328 144 V HA 0.310 4.775 4.120 0.267 -0.184 0.278 144 V C -0.625 175.423 176.094 -0.076 0.000 1.021 144 V CA -0.126 62.217 62.300 0.072 0.000 0.838 144 V CB 0.440 32.210 31.823 -0.089 0.000 0.999 144 V HN -0.071 8.133 8.190 0.022 0.000 0.447 145 Y N 8.637 128.946 120.300 0.015 0.000 2.331 145 Y HA 0.143 4.651 4.550 -0.071 0.000 0.334 145 Y C -1.532 174.374 175.900 0.009 0.000 0.960 145 Y CA -0.646 57.441 58.100 -0.022 0.000 1.130 145 Y CB 3.065 41.508 38.460 -0.029 0.000 1.164 145 Y HN 0.369 8.852 8.280 0.338 0.000 0.458 146 E N 4.030 124.284 120.200 0.091 0.000 2.171 146 E HA 0.221 4.642 4.350 -0.006 -0.075 0.271 146 E C -1.260 175.391 176.600 0.086 0.000 0.916 146 E CA -1.118 55.319 56.400 0.062 0.000 0.774 146 E CB 1.857 31.610 29.700 0.090 0.000 1.128 146 E HN 0.342 8.694 8.360 -0.014 0.000 0.403 147 V N 3.331 123.270 119.914 0.042 0.000 3.646 147 V HA -0.018 4.168 4.120 0.111 0.000 0.277 147 V C -0.264 175.861 176.094 0.052 0.000 1.274 147 V CA -0.889 61.448 62.300 0.062 0.000 1.164 147 V CB 0.499 32.340 31.823 0.030 0.000 0.926 147 V HN 0.104 8.501 8.190 -0.016 -0.217 0.442 148 K N 1.734 122.158 120.400 0.039 0.000 2.412 148 K HA 0.099 4.432 4.320 0.022 0.000 0.281 148 K C -1.561 175.087 176.600 0.081 0.000 1.027 148 K CA -1.286 55.026 56.287 0.042 0.000 0.989 148 K CB -1.298 31.233 32.500 0.053 0.000 0.935 148 K HN -0.609 7.563 8.250 0.025 0.094 0.475 149 P HA 0.000 4.493 4.420 0.121 0.000 0.216 149 P CA 0.000 63.166 63.100 0.111 0.000 0.800 149 P CB 0.000 31.723 31.700 0.039 0.000 0.726