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 1ah1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSXXIcTG TSSGNQVNLT IQGLRAMDTG LYIcKVELMY DATA SEQUENCE PPPYYLXGIG NGTQIYVIDP EPCPDSDQEP K 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 4.399 4.480 -0.135 0.000 0.227 1 M C 0.000 176.101 176.300 -0.332 0.000 1.140 1 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.291 0.000 1.302 2 H N 1.122 120.219 119.070 0.046 0.000 2.488 2 H HA 0.274 4.855 4.556 0.042 0.000 0.294 2 H C -1.981 173.389 175.328 0.070 0.000 1.088 2 H CA -0.588 55.493 56.048 0.054 0.000 1.086 2 H CB 0.912 30.715 29.762 0.068 0.000 1.569 2 H HN -0.208 8.017 8.280 -0.092 0.000 0.548 3 V N -1.285 118.709 119.914 0.133 0.000 2.610 3 V HA 0.089 4.410 4.120 0.158 -0.106 0.298 3 V C -1.279 174.868 176.094 0.088 0.000 1.067 3 V CA -1.130 61.249 62.300 0.132 0.000 0.894 3 V CB 2.409 34.313 31.823 0.137 0.000 1.015 3 V HN -0.623 7.523 8.190 0.068 0.085 0.432 4 A N 8.631 131.504 122.820 0.089 0.000 2.288 4 A HA 0.534 4.884 4.320 0.049 0.000 0.320 4 A C -2.396 175.238 177.584 0.084 0.000 1.217 4 A CA -1.421 50.656 52.037 0.066 0.000 0.840 4 A CB 1.635 20.667 19.000 0.053 0.000 1.179 4 A HN 0.039 8.250 8.150 0.101 0.000 0.504 5 Q N 3.760 123.601 119.800 0.069 0.000 2.340 5 Q HA 0.490 4.904 4.340 0.123 0.000 0.276 5 Q C -2.448 173.571 176.000 0.032 0.000 1.048 5 Q CA -3.055 52.798 55.803 0.083 0.000 0.832 5 Q CB 3.053 31.847 28.738 0.094 0.000 1.373 5 Q HN 0.233 8.532 8.270 0.047 0.000 0.409 6 P HA 0.185 4.593 4.420 -0.021 0.000 0.271 6 P C -0.604 176.630 177.300 -0.109 0.000 1.216 6 P CA -0.410 62.667 63.100 -0.038 0.000 0.771 6 P CB 1.214 32.895 31.700 -0.033 0.000 0.864 7 A N 1.991 124.753 122.820 -0.097 0.000 1.969 7 A HA -0.228 4.027 4.320 -0.109 0.000 0.218 7 A C -0.130 177.327 177.584 -0.212 0.000 1.169 7 A CA 2.168 54.132 52.037 -0.121 0.000 0.635 7 A CB 0.257 19.212 19.000 -0.076 0.000 0.810 7 A HN 0.413 8.523 8.150 -0.067 0.000 0.445 8 V N -5.376 114.389 119.914 -0.249 0.000 3.181 8 V HA 0.796 4.871 4.120 -0.501 -0.255 0.308 8 V C -1.482 174.400 176.094 -0.353 0.000 1.214 8 V CA -2.113 59.933 62.300 -0.423 0.000 1.053 8 V CB 4.608 36.126 31.823 -0.508 0.000 1.069 8 V HN -0.716 7.347 8.190 -0.181 0.019 0.441 9 V N 3.387 123.054 119.914 -0.412 0.000 2.686 9 V HA 0.207 4.252 4.120 -0.125 0.000 0.306 9 V C -1.870 174.167 176.094 -0.095 0.000 1.065 9 V CA -1.492 60.685 62.300 -0.205 0.000 0.894 9 V CB 4.319 36.000 31.823 -0.236 0.000 1.004 9 V HN 1.015 8.762 8.190 -0.599 0.084 0.424 10 L N 6.106 127.335 121.223 0.009 0.000 2.290 10 L HA 0.127 4.567 4.340 0.166 0.000 0.284 10 L C -0.623 176.287 176.870 0.066 0.000 1.078 10 L CA -0.835 54.058 54.840 0.088 0.000 0.815 10 L CB -0.766 41.343 42.059 0.084 0.000 1.162 10 L HN 0.472 8.705 8.230 0.006 0.000 0.435 11 A N 4.793 127.660 122.820 0.080 0.000 2.320 11 A HA 0.502 5.009 4.320 0.040 -0.164 0.334 11 A C -0.491 177.118 177.584 0.042 0.000 1.147 11 A CA -1.763 50.305 52.037 0.052 0.000 0.820 11 A CB 2.520 21.552 19.000 0.055 0.000 1.218 11 A HN 0.475 8.606 8.150 0.116 0.088 0.482 12 S N 1.117 116.832 115.700 0.026 0.000 2.634 12 S HA 0.077 4.560 4.470 0.021 0.000 0.261 12 S C 0.833 175.444 174.600 0.018 0.000 1.271 12 S CA -1.063 57.148 58.200 0.019 0.000 0.985 12 S CB 0.698 63.903 63.200 0.010 0.000 0.968 12 S HN -0.154 8.168 8.310 0.020 0.000 0.568 13 S N 1.298 117.006 115.700 0.014 0.000 2.370 13 S HA -0.274 4.205 4.470 0.015 0.000 0.226 13 S C 1.341 175.947 174.600 0.010 0.000 1.033 13 S CA 2.977 61.184 58.200 0.012 0.000 1.011 13 S CB 0.047 63.252 63.200 0.008 0.000 0.852 13 S HN 0.337 8.654 8.310 0.012 0.000 0.457 14 R N -0.752 119.752 120.500 0.006 0.000 2.152 14 R HA -0.210 4.132 4.340 0.003 0.000 0.232 14 R C -0.264 176.039 176.300 0.004 0.000 1.117 14 R CA 1.069 57.171 56.100 0.003 0.000 0.981 14 R CB 0.195 30.494 30.300 -0.002 0.000 0.870 14 R HN -0.200 8.066 8.270 0.005 0.008 0.451 15 G N -3.850 104.955 108.800 0.007 0.000 2.327 15 G HA2 -0.227 3.745 3.960 0.019 0.000 0.159 15 G HA3 -0.227 3.801 3.960 0.009 -0.062 0.159 15 G C -1.203 173.694 174.900 -0.006 0.000 1.056 15 G CA -0.661 44.445 45.100 0.009 0.000 0.751 15 G HN -0.555 7.601 8.290 0.009 0.140 0.488 16 I N 0.779 121.346 120.570 -0.006 0.000 2.307 16 I HA 0.428 4.793 4.170 -0.036 -0.216 0.287 16 I C -1.046 175.065 176.117 -0.010 0.000 1.054 16 I CA -1.414 59.874 61.300 -0.020 0.000 1.218 16 I CB -0.245 37.744 38.000 -0.018 0.000 1.398 16 I HN -0.669 7.542 8.210 0.002 0.000 0.475 17 A N 9.372 132.180 122.820 -0.021 0.000 2.256 17 A HA 0.560 4.904 4.320 0.041 0.000 0.317 17 A C -1.578 176.036 177.584 0.050 0.000 1.318 17 A CA -1.418 50.632 52.037 0.022 0.000 0.894 17 A CB 2.057 21.052 19.000 -0.008 0.000 1.165 17 A HN 0.944 8.954 8.150 -0.049 0.111 0.525 18 S N 5.003 120.754 115.700 0.086 0.000 2.557 18 S HA 1.029 5.635 4.470 -0.156 -0.229 0.291 18 S C -1.133 173.546 174.600 0.131 0.000 1.116 18 S CA -0.758 57.439 58.200 -0.004 0.000 0.992 18 S CB 3.009 66.170 63.200 -0.065 0.000 1.028 18 S HN 0.216 8.578 8.310 0.086 0.000 0.484 19 F N 0.630 120.534 119.950 -0.078 0.000 2.686 19 F HA 0.409 4.909 4.527 -0.044 0.000 0.311 19 F C -2.970 172.808 175.800 -0.037 0.000 1.128 19 F CA -1.363 56.605 58.000 -0.052 0.000 0.946 19 F CB 1.883 40.851 39.000 -0.054 0.000 1.336 19 F HN 0.413 8.244 8.300 -0.782 0.000 0.457 20 V N 0.489 120.463 119.914 0.100 0.000 2.444 20 V HA 0.697 4.941 4.120 -0.120 -0.196 0.294 20 V C -1.183 174.995 176.094 0.139 0.000 1.022 20 V CA -1.066 61.242 62.300 0.014 0.000 0.850 20 V CB 1.971 33.794 31.823 -0.000 0.000 0.992 20 V HN 0.128 8.438 8.190 0.200 0.000 0.426 21 c N 9.381 128.068 118.600 0.145 0.000 2.223 21 c HA 0.416 5.251 4.570 0.190 -0.151 0.324 21 c C -0.233 173.967 174.090 0.183 0.000 1.196 21 c CA -2.160 54.284 56.329 0.192 0.000 1.628 21 c CB -0.291 42.362 42.510 0.239 0.000 2.229 21 c HN 0.558 8.827 8.230 0.065 0.000 0.486 22 E N 9.770 130.064 120.200 0.155 0.000 2.345 22 E HA 0.550 5.137 4.350 0.186 -0.125 0.259 22 E C -1.495 175.246 176.600 0.236 0.000 1.117 22 E CA -0.854 55.637 56.400 0.151 0.000 0.913 22 E CB 1.690 31.420 29.700 0.049 0.000 1.057 22 E HN 0.164 8.600 8.360 0.127 0.000 0.432 23 Y N -1.627 118.736 120.300 0.105 0.000 2.715 23 Y HA 0.470 5.089 4.550 0.114 0.000 0.331 23 Y C -2.175 173.793 175.900 0.114 0.000 1.197 23 Y CA -1.708 56.462 58.100 0.116 0.000 1.079 23 Y CB 2.771 41.310 38.460 0.131 0.000 1.298 23 Y HN 0.013 8.180 8.280 -0.190 0.000 0.477 24 A N 0.248 123.193 122.820 0.207 0.000 2.356 24 A HA 0.519 4.769 4.320 -0.116 0.000 0.310 24 A C -2.060 175.654 177.584 0.216 0.000 1.075 24 A CA -0.524 51.554 52.037 0.067 0.000 0.746 24 A CB 2.057 21.105 19.000 0.081 0.000 1.221 24 A HN 0.093 8.482 8.150 0.397 0.000 0.443 25 S N 1.478 117.267 115.700 0.149 0.000 2.599 25 S HA 0.554 5.160 4.470 0.227 0.000 0.287 25 S C -0.671 173.983 174.600 0.090 0.000 1.105 25 S CA -3.280 55.041 58.200 0.202 0.000 0.899 25 S CB 1.819 65.217 63.200 0.330 0.000 1.100 25 S HN -0.103 8.221 8.310 0.025 0.000 0.482 26 P HA 0.080 4.502 4.420 0.002 0.000 0.226 26 P C -0.746 176.569 177.300 0.024 0.000 1.153 26 P CA 0.461 63.576 63.100 0.026 0.000 0.777 26 P CB 0.459 32.166 31.700 0.011 0.000 0.794 27 G N -1.468 107.359 108.800 0.046 0.000 2.489 27 G HA2 0.040 4.012 3.960 0.020 0.000 0.305 27 G HA3 0.040 4.013 3.960 0.022 0.000 0.305 27 G C -2.489 172.438 174.900 0.045 0.000 1.311 27 G CA -0.348 44.770 45.100 0.031 0.000 0.813 27 G HN -0.512 7.776 8.290 0.075 0.047 0.480 28 K N -0.119 120.295 120.400 0.024 0.000 2.159 28 K HA 0.258 4.595 4.320 0.028 0.000 0.266 28 K C -0.704 175.887 176.600 -0.014 0.000 0.975 28 K CA -0.554 55.739 56.287 0.011 0.000 0.865 28 K CB 0.862 33.364 32.500 0.003 0.000 1.087 28 K HN 0.201 8.460 8.250 0.014 0.000 0.446 29 A N 3.536 126.327 122.820 -0.048 0.000 2.530 29 A HA 0.447 4.741 4.320 -0.043 0.000 0.288 29 A C -0.425 177.083 177.584 -0.126 0.000 1.172 29 A CA -0.572 51.429 52.037 -0.061 0.000 0.733 29 A CB 1.582 20.565 19.000 -0.028 0.000 1.320 29 A HN -0.046 8.062 8.150 -0.070 0.000 0.419 30 T N -4.236 110.251 114.554 -0.112 0.000 3.113 30 T HA -0.107 4.149 4.350 -0.158 0.000 0.256 30 T C -0.487 174.095 174.700 -0.197 0.000 1.131 30 T CA 1.692 63.702 62.100 -0.150 0.000 1.074 30 T CB 0.341 69.137 68.868 -0.120 0.000 0.944 30 T HN 0.040 8.233 8.240 -0.079 0.000 0.516 31 E N 0.881 120.981 120.200 -0.167 0.000 2.235 31 E HA 0.365 4.580 4.350 -0.225 0.000 0.252 31 E C -1.706 174.832 176.600 -0.102 0.000 0.886 31 E CA -0.905 55.401 56.400 -0.156 0.000 0.767 31 E CB 2.157 31.809 29.700 -0.081 0.000 1.205 31 E HN -0.309 7.928 8.360 -0.120 0.051 0.421 32 V N 4.856 124.682 119.914 -0.146 0.000 2.315 32 V HA 0.115 4.171 4.120 -0.107 0.000 0.265 32 V C -1.171 174.913 176.094 -0.018 0.000 1.019 32 V CA -1.832 60.391 62.300 -0.128 0.000 0.824 32 V CB 0.469 32.116 31.823 -0.293 0.000 1.072 32 V HN -0.348 7.745 8.190 -0.162 0.000 0.448 33 R N 7.405 127.912 120.500 0.012 0.000 2.480 33 R HA -0.007 4.538 4.340 0.059 -0.169 0.303 33 R C -1.246 175.056 176.300 0.003 0.000 0.985 33 R CA 0.779 56.897 56.100 0.030 0.000 1.051 33 R CB 0.365 30.664 30.300 -0.001 0.000 0.935 33 R HN -0.020 8.265 8.270 0.024 0.000 0.410 34 V N 2.688 122.620 119.914 0.031 0.000 2.769 34 V HA 1.060 5.415 4.120 0.031 -0.216 0.312 34 V C -1.266 174.875 176.094 0.078 0.000 1.058 34 V CA -3.625 58.705 62.300 0.051 0.000 0.952 34 V CB 2.899 34.767 31.823 0.076 0.000 1.019 34 V HN 0.754 8.965 8.190 0.034 0.000 0.445 35 T N 4.060 118.671 114.554 0.095 0.000 2.933 35 T HA 0.510 5.092 4.350 0.132 -0.152 0.305 35 T C -1.407 173.379 174.700 0.143 0.000 1.092 35 T CA -0.297 61.871 62.100 0.114 0.000 1.008 35 T CB 3.380 72.293 68.868 0.074 0.000 1.102 35 T HN -0.246 7.954 8.240 0.091 0.095 0.469 36 V N 5.799 125.815 119.914 0.170 0.000 2.409 36 V HA 0.648 5.187 4.120 0.226 -0.284 0.291 36 V C -1.777 174.426 176.094 0.181 0.000 1.020 36 V CA -1.382 61.046 62.300 0.213 0.000 0.848 36 V CB 1.633 33.597 31.823 0.235 0.000 0.990 36 V HN 0.725 9.019 8.190 0.173 0.000 0.430 37 L N 4.885 126.192 121.223 0.140 0.000 2.341 37 L HA 0.487 4.857 4.340 0.050 0.000 0.267 37 L C -0.922 175.897 176.870 -0.086 0.000 1.009 37 L CA -1.552 53.314 54.840 0.042 0.000 0.819 37 L CB 3.614 45.686 42.059 0.022 0.000 1.323 37 L HN -0.351 8.051 8.230 0.155 -0.079 0.425 38 R N -0.287 120.117 120.500 -0.160 0.000 2.343 38 R HA 0.745 5.007 4.340 -0.592 -0.278 0.320 38 R C -1.420 174.757 176.300 -0.205 0.000 0.956 38 R CA -1.873 54.015 56.100 -0.353 0.000 0.836 38 R CB 2.052 32.146 30.300 -0.344 0.000 1.151 38 R HN -0.056 8.163 8.270 -0.084 0.000 0.450 39 Q N 4.924 124.602 119.800 -0.203 0.000 2.241 39 Q HA 0.424 4.712 4.340 -0.088 0.000 0.254 39 Q C -1.911 174.029 176.000 -0.100 0.000 0.917 39 Q CA -1.163 54.571 55.803 -0.116 0.000 0.919 39 Q CB 2.869 31.550 28.738 -0.095 0.000 1.237 39 Q HN -0.275 7.832 8.270 -0.271 0.000 0.434 40 A N 5.501 128.281 122.820 -0.066 0.000 2.469 40 A HA 0.286 4.576 4.320 -0.050 0.000 0.299 40 A C -1.560 176.005 177.584 -0.032 0.000 1.098 40 A CA -1.210 50.798 52.037 -0.048 0.000 0.737 40 A CB 2.801 21.775 19.000 -0.043 0.000 1.312 40 A HN -0.172 7.944 8.150 -0.057 0.000 0.414 41 D N -0.378 120.008 120.400 -0.024 0.000 2.123 41 D HA -0.171 4.459 4.640 -0.017 0.000 0.196 41 D C 1.219 177.510 176.300 -0.015 0.000 0.992 41 D CA 2.387 56.377 54.000 -0.017 0.000 0.833 41 D CB 0.257 41.050 40.800 -0.012 0.000 0.954 41 D HN 0.221 8.577 8.370 -0.023 0.000 0.455 42 S N -1.559 114.132 115.700 -0.015 0.000 2.355 42 S HA -0.102 4.362 4.470 -0.010 0.000 0.222 42 S C 0.398 174.990 174.600 -0.013 0.000 1.031 42 S CA 1.337 59.530 58.200 -0.012 0.000 0.993 42 S CB 0.578 63.771 63.200 -0.010 0.000 0.859 42 S HN -0.271 8.030 8.310 -0.015 0.000 0.453 43 Q N -2.592 117.198 119.800 -0.017 0.000 2.756 43 Q HA 0.087 4.418 4.340 -0.016 0.000 0.295 43 Q C -2.731 173.254 176.000 -0.026 0.000 0.903 43 Q CA -0.548 55.244 55.803 -0.018 0.000 0.768 43 Q CB 1.730 30.460 28.738 -0.013 0.000 1.472 43 Q HN -0.624 7.634 8.270 -0.020 0.000 0.416 44 V N 1.154 121.053 119.914 -0.025 0.000 2.628 44 V HA 0.685 4.906 4.120 -0.047 -0.129 0.306 44 V C -0.244 175.836 176.094 -0.024 0.000 1.045 44 V CA -1.682 60.598 62.300 -0.033 0.000 0.905 44 V CB 1.785 33.589 31.823 -0.031 0.000 0.997 44 V HN 0.255 8.434 8.190 -0.019 0.000 0.436 45 T N 3.832 118.369 114.554 -0.027 0.000 2.901 45 T HA 0.400 4.747 4.350 -0.005 0.000 0.293 45 T C -0.976 173.724 174.700 -0.001 0.000 1.084 45 T CA -2.231 59.863 62.100 -0.010 0.000 1.008 45 T CB 2.830 71.693 68.868 -0.008 0.000 1.170 45 T HN 0.351 8.564 8.240 -0.044 0.000 0.509 46 E N 1.191 121.401 120.200 0.016 0.000 2.349 46 E HA -0.058 4.315 4.350 0.038 0.000 0.265 46 E C -0.662 175.970 176.600 0.053 0.000 1.064 46 E CA 1.054 57.475 56.400 0.035 0.000 0.886 46 E CB 0.922 30.643 29.700 0.035 0.000 1.036 46 E HN 0.280 8.649 8.360 0.014 0.000 0.413 47 V N 0.910 120.874 119.914 0.084 0.000 4.491 47 V HA 0.215 4.390 4.120 0.091 0.000 0.164 47 V C -0.643 175.533 176.094 0.135 0.000 1.146 47 V CA 0.380 62.746 62.300 0.110 0.000 1.322 47 V CB 2.535 34.448 31.823 0.150 0.000 1.741 47 V HN -0.282 7.963 8.190 0.092 0.000 0.542 48 c N -0.154 118.550 118.600 0.172 0.000 2.435 48 c HA 0.231 4.967 4.570 0.277 0.000 0.333 48 c C -2.248 172.014 174.090 0.286 0.000 1.202 48 c CA -0.986 55.502 56.329 0.265 0.000 1.830 48 c CB 1.845 44.477 42.510 0.204 0.000 2.326 48 c HN -0.442 7.893 8.230 0.176 0.000 0.507 49 A N 1.172 124.168 122.820 0.294 0.000 2.566 49 A HA 0.930 5.515 4.320 0.154 -0.172 0.297 49 A C -2.526 175.007 177.584 -0.086 0.000 1.059 49 A CA -0.329 51.782 52.037 0.123 0.000 0.691 49 A CB 3.304 22.347 19.000 0.072 0.000 1.282 49 A HN 0.571 8.936 8.150 0.359 0.000 0.401 50 A N 0.269 123.001 122.820 -0.147 0.000 2.586 50 A HA 0.397 4.569 4.320 -0.247 0.000 0.291 50 A C -2.269 175.242 177.584 -0.122 0.000 1.062 50 A CA -0.108 51.751 52.037 -0.296 0.000 0.666 50 A CB 3.352 21.858 19.000 -0.824 0.000 1.281 50 A HN 0.228 8.357 8.150 -0.035 0.000 0.421 51 T N 2.551 117.041 114.554 -0.106 0.000 2.733 51 T HA 0.255 4.618 4.350 0.022 0.000 0.294 51 T C -1.255 173.442 174.700 -0.005 0.000 0.956 51 T CA -0.754 61.320 62.100 -0.044 0.000 0.987 51 T CB 0.275 69.049 68.868 -0.158 0.000 0.920 51 T HN 0.514 8.660 8.240 -0.157 0.000 0.470 52 Y N 9.819 130.060 120.300 -0.099 0.000 2.644 52 Y HA -0.129 4.380 4.550 -0.069 0.000 0.354 52 Y C -2.014 173.847 175.900 -0.065 0.000 1.166 52 Y CA -1.325 56.733 58.100 -0.070 0.000 1.591 52 Y CB -0.683 37.750 38.460 -0.046 0.000 1.346 52 Y HN 0.378 8.628 8.280 0.142 0.116 0.497 53 M N 6.418 126.057 119.600 0.064 0.000 2.162 53 M HA 0.140 4.632 4.480 -0.209 -0.138 0.356 53 M C 1.394 177.681 176.300 -0.022 0.000 1.303 53 M CA -2.181 53.063 55.300 -0.095 0.000 1.116 53 M CB -0.128 32.423 32.600 -0.081 0.000 1.632 53 M HN -0.275 8.081 8.290 0.110 0.000 0.469 54 M N 3.201 122.704 119.600 -0.161 0.000 2.267 54 M HA -0.205 4.375 4.480 0.167 0.000 0.263 54 M C 1.047 177.386 176.300 0.063 0.000 1.063 54 M CA 1.386 56.679 55.300 -0.011 0.000 1.090 54 M CB -0.666 31.882 32.600 -0.086 0.000 1.392 54 M HN 0.520 8.658 8.290 -0.255 0.000 0.422 55 G N -3.764 105.043 108.800 0.012 0.000 3.434 55 G HA2 0.069 4.046 3.960 0.029 0.000 0.258 55 G HA3 0.069 4.026 3.960 -0.005 0.000 0.258 55 G C -1.052 173.857 174.900 0.014 0.000 1.128 55 G CA -0.651 44.458 45.100 0.014 0.000 0.792 55 G HN 0.115 8.361 8.290 -0.028 0.028 0.539 56 N N -1.312 117.407 118.700 0.032 0.000 3.089 56 N HA 0.155 4.901 4.740 0.009 0.000 0.271 56 N C -2.048 173.488 175.510 0.043 0.000 1.507 56 N CA -1.033 52.027 53.050 0.017 0.000 0.839 56 N CB 3.002 41.476 38.487 -0.022 0.000 1.564 56 N HN -0.458 7.779 8.380 0.063 0.181 0.568 57 E N -0.691 119.517 120.200 0.014 0.000 2.222 57 E HA 0.260 4.634 4.350 0.041 0.000 0.267 57 E C -0.738 175.841 176.600 -0.034 0.000 0.963 57 E CA -1.390 55.020 56.400 0.017 0.000 0.837 57 E CB 1.738 31.450 29.700 0.020 0.000 1.183 57 E HN 0.083 8.440 8.360 -0.004 0.000 0.403 58 L N 0.950 122.141 121.223 -0.053 0.000 2.416 58 L HA -0.008 4.173 4.340 -0.265 0.000 0.272 58 L C 0.529 177.113 176.870 -0.476 0.000 1.161 58 L CA 0.370 55.034 54.840 -0.294 0.000 0.845 58 L CB 0.402 42.279 42.059 -0.303 0.000 1.119 58 L HN 0.235 8.476 8.230 0.018 0.000 0.464 59 T N -1.214 112.997 114.554 -0.572 0.000 2.743 59 T HA 0.016 4.240 4.350 -0.212 0.000 0.292 59 T C -0.932 173.416 174.700 -0.587 0.000 0.972 59 T CA -0.789 61.071 62.100 -0.400 0.000 0.967 59 T CB 0.689 69.428 68.868 -0.215 0.000 0.926 59 T HN -0.051 7.881 8.240 -0.514 0.000 0.459 60 F N 5.864 125.814 119.950 0.000 0.000 2.925 60 F HA 0.189 4.721 4.527 0.009 0.000 0.302 60 F C 0.609 176.413 175.800 0.006 0.000 1.189 60 F CA -0.725 57.278 58.000 0.004 0.000 1.346 60 F CB -0.382 38.616 39.000 -0.003 0.000 0.954 60 F HN 0.399 8.756 8.300 0.095 0.000 0.506 61 L N 0.056 121.334 121.223 0.091 0.000 2.042 61 L HA -0.273 4.114 4.340 0.079 0.000 0.210 61 L C -0.328 176.585 176.870 0.072 0.000 1.076 61 L CA 2.318 57.200 54.840 0.069 0.000 0.749 61 L CB 0.192 42.267 42.059 0.027 0.000 0.893 61 L HN -0.325 7.838 8.230 0.013 0.075 0.432 62 D N -1.185 119.255 120.400 0.068 0.000 2.277 62 D HA 0.023 4.694 4.640 0.051 0.000 0.249 62 D C -0.498 175.858 176.300 0.092 0.000 1.134 62 D CA 0.377 54.415 54.000 0.064 0.000 0.863 62 D CB 0.087 40.914 40.800 0.046 0.000 1.143 62 D HN -0.178 8.225 8.370 0.055 0.000 0.458 63 D N 0.714 121.159 120.400 0.076 0.000 2.689 63 D HA -0.373 4.305 4.640 0.063 0.000 0.237 63 D C -0.379 175.982 176.300 0.101 0.000 1.148 63 D CA 0.993 55.041 54.000 0.080 0.000 0.656 63 D CB -0.741 40.108 40.800 0.083 0.000 1.050 63 D HN 0.464 8.870 8.370 0.060 0.000 0.426 68 c N -2.334 116.185 118.600 -0.135 0.000 3.307 68 c HA 0.474 4.912 4.570 -0.221 0.000 0.333 68 c C -1.959 171.863 174.090 -0.447 0.000 1.291 68 c CA -1.797 54.369 56.329 -0.272 0.000 1.273 68 c CB 3.193 45.526 42.510 -0.295 0.000 1.580 68 c HN -0.491 7.624 8.230 -0.111 0.048 0.481 69 T N 1.925 116.191 114.554 -0.480 0.000 2.886 69 T HA 0.370 4.365 4.350 -0.592 0.000 0.292 69 T C -1.592 172.780 174.700 -0.547 0.000 1.012 69 T CA -1.005 60.797 62.100 -0.496 0.000 0.982 69 T CB 2.410 71.140 68.868 -0.230 0.000 1.018 69 T HN 0.241 8.242 8.240 -0.398 0.000 0.451 70 G N 3.806 112.312 108.800 -0.489 0.000 2.659 70 G HA2 0.761 4.663 3.960 -0.276 0.000 0.296 70 G HA3 0.761 4.598 3.960 -0.204 0.000 0.296 70 G C -2.419 172.491 174.900 0.015 0.000 1.369 70 G CA -0.381 44.583 45.100 -0.228 0.000 0.937 70 G HN -0.081 7.983 8.290 -0.376 0.000 0.485 71 T N 0.558 115.076 114.554 -0.060 0.000 2.901 71 T HA 0.485 4.826 4.350 -0.015 0.000 0.293 71 T C -1.630 172.977 174.700 -0.155 0.000 1.084 71 T CA -1.341 60.719 62.100 -0.066 0.000 1.008 71 T CB 3.792 72.611 68.868 -0.081 0.000 1.170 71 T HN 0.906 8.942 8.240 -0.128 0.128 0.509 72 S N 1.598 117.153 115.700 -0.241 0.000 2.575 72 S HA 0.495 4.828 4.470 -0.421 -0.116 0.278 72 S C -1.414 172.942 174.600 -0.406 0.000 1.139 72 S CA -0.760 57.124 58.200 -0.526 0.000 0.954 72 S CB 1.314 63.840 63.200 -1.122 0.000 1.054 72 S HN 0.331 8.538 8.310 -0.171 0.000 0.483 73 S N 6.497 122.043 115.700 -0.256 0.000 2.575 73 S HA 0.371 4.842 4.470 0.001 0.000 0.278 73 S C 0.127 174.754 174.600 0.046 0.000 1.139 73 S CA -1.004 57.165 58.200 -0.053 0.000 0.954 73 S CB 2.945 66.122 63.200 -0.039 0.000 1.054 73 S HN 0.655 8.823 8.310 -0.238 0.000 0.483 74 G N 4.778 113.666 108.800 0.147 0.000 2.660 74 G HA2 -0.515 3.532 3.960 0.146 0.000 0.321 74 G HA3 -0.515 3.483 3.960 0.063 0.000 0.321 74 G C -0.547 174.459 174.900 0.176 0.000 1.246 74 G CA 1.529 46.710 45.100 0.136 0.000 1.000 74 G HN 0.653 9.046 8.290 0.172 0.000 0.550 75 N N 4.842 123.540 118.700 -0.004 0.000 2.238 75 N HA 0.027 4.533 4.740 -0.389 0.000 0.222 75 N C -1.577 173.847 175.510 -0.143 0.000 1.133 75 N CA 0.237 53.117 53.050 -0.283 0.000 0.854 75 N CB 0.540 38.781 38.487 -0.410 0.000 1.041 75 N HN 0.159 8.524 8.380 -0.025 0.000 0.510 76 Q N -0.582 119.237 119.800 0.031 0.000 2.333 76 Q HA 0.351 4.746 4.340 0.091 0.000 0.268 76 Q C -2.213 173.802 176.000 0.025 0.000 1.007 76 Q CA -1.135 54.700 55.803 0.053 0.000 0.810 76 Q CB 3.420 32.162 28.738 0.006 0.000 1.264 76 Q HN 0.160 8.380 8.270 0.037 0.072 0.452 77 V N 1.558 121.507 119.914 0.058 0.000 2.439 77 V HA 0.345 4.439 4.120 -0.180 -0.082 0.282 77 V C -2.080 173.951 176.094 -0.105 0.000 1.039 77 V CA -2.431 59.830 62.300 -0.065 0.000 0.913 77 V CB 0.947 32.768 31.823 -0.002 0.000 0.983 77 V HN -0.189 8.088 8.190 0.145 0.000 0.460 78 N N 6.656 125.259 118.700 -0.161 0.000 2.444 78 N HA 0.382 5.120 4.740 -0.246 -0.146 0.262 78 N C -1.691 173.626 175.510 -0.321 0.000 0.974 78 N CA -1.446 51.469 53.050 -0.225 0.000 0.933 78 N CB 2.148 40.538 38.487 -0.162 0.000 1.137 78 N HN 0.716 8.876 8.380 -0.165 0.120 0.498 79 L N 6.955 127.835 121.223 -0.572 0.000 2.307 79 L HA 0.284 4.365 4.340 -0.432 0.000 0.284 79 L C -1.482 175.006 176.870 -0.635 0.000 1.023 79 L CA -0.542 53.923 54.840 -0.626 0.000 0.810 79 L CB 2.994 44.579 42.059 -0.790 0.000 1.231 79 L HN 0.810 8.579 8.230 -0.768 0.000 0.423 80 T N 5.618 119.921 114.554 -0.419 0.000 2.824 80 T HA 0.541 4.880 4.350 -0.266 -0.149 0.282 80 T C -1.351 173.193 174.700 -0.260 0.000 0.993 80 T CA -0.859 61.066 62.100 -0.291 0.000 0.967 80 T CB 1.421 70.161 68.868 -0.213 0.000 0.960 80 T HN 0.926 8.926 8.240 -0.400 0.000 0.441 81 I N 5.276 125.725 120.570 -0.202 0.000 2.433 81 I HA 0.288 4.335 4.170 -0.205 0.000 0.292 81 I C -1.689 174.358 176.117 -0.117 0.000 1.001 81 I CA -0.778 60.408 61.300 -0.190 0.000 1.119 81 I CB 2.724 40.565 38.000 -0.265 0.000 1.289 81 I HN 1.078 9.062 8.210 -0.157 0.131 0.438 82 Q N 7.278 127.021 119.800 -0.094 0.000 2.325 82 Q HA 0.570 5.105 4.340 -0.047 -0.223 0.270 82 Q C -0.429 175.551 176.000 -0.034 0.000 1.020 82 Q CA -1.578 54.192 55.803 -0.056 0.000 0.785 82 Q CB 2.500 31.204 28.738 -0.056 0.000 1.259 82 Q HN 0.532 8.739 8.270 -0.105 0.000 0.452 83 G N 3.036 111.826 108.800 -0.016 0.000 2.468 83 G HA2 -0.222 3.739 3.960 0.003 0.000 0.143 83 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.143 83 G C -1.291 173.620 174.900 0.018 0.000 1.065 83 G CA -0.223 44.877 45.100 0.001 0.000 0.776 83 G HN 0.329 8.491 8.290 -0.016 0.119 0.486 84 L N -0.272 120.965 121.223 0.023 0.000 2.259 84 L HA 0.055 4.538 4.340 0.068 -0.102 0.288 84 L C -0.602 176.298 176.870 0.050 0.000 1.051 84 L CA -0.726 54.144 54.840 0.051 0.000 0.824 84 L CB -0.323 41.768 42.059 0.054 0.000 1.206 84 L HN -0.597 7.641 8.230 0.013 0.000 0.429 85 R N 2.743 123.273 120.500 0.051 0.000 2.571 85 R HA -0.037 4.323 4.340 0.032 0.000 0.259 85 R C 1.016 177.344 176.300 0.046 0.000 1.226 85 R CA -0.758 55.366 56.100 0.040 0.000 1.157 85 R CB 1.198 31.518 30.300 0.034 0.000 1.220 85 R HN 0.282 9.003 8.270 0.057 -0.418 0.605 86 A N 0.110 122.951 122.820 0.034 0.000 1.908 86 A HA -0.185 4.156 4.320 0.036 0.000 0.218 86 A C 1.639 179.246 177.584 0.039 0.000 1.181 86 A CA 2.824 54.881 52.037 0.033 0.000 0.627 86 A CB -0.411 18.600 19.000 0.019 0.000 0.818 86 A HN 0.410 8.576 8.150 0.027 0.000 0.445 87 M N -3.384 116.236 119.600 0.034 0.000 2.175 87 M HA -0.273 4.223 4.480 0.026 0.000 0.264 87 M C 0.019 176.347 176.300 0.047 0.000 1.063 87 M CA 2.469 57.788 55.300 0.032 0.000 1.119 87 M CB -0.184 32.431 32.600 0.025 0.000 1.377 87 M HN -0.406 7.903 8.290 0.030 0.000 0.415 88 D N -4.000 116.440 120.400 0.066 0.000 2.144 88 D HA -0.112 4.584 4.640 0.094 0.000 0.199 88 D C 0.957 177.344 176.300 0.145 0.000 0.984 88 D CA 1.320 55.383 54.000 0.106 0.000 0.834 88 D CB -0.190 40.679 40.800 0.116 0.000 0.955 88 D HN -0.244 8.082 8.370 0.059 0.079 0.465 89 T N 0.873 115.506 114.554 0.132 0.000 2.933 89 T HA -0.366 4.115 4.350 0.218 0.000 0.306 89 T C -0.159 174.615 174.700 0.125 0.000 1.045 89 T CA 2.699 64.898 62.100 0.165 0.000 1.143 89 T CB -0.131 68.822 68.868 0.141 0.000 1.003 89 T HN -0.604 7.683 8.240 0.103 0.015 0.540 90 G N 2.349 111.229 108.800 0.133 0.000 2.498 90 G HA2 0.115 4.098 3.960 0.038 0.000 0.181 90 G HA3 0.115 4.032 3.960 -0.072 0.000 0.181 90 G C -3.150 171.721 174.900 -0.048 0.000 1.169 90 G CA 0.137 45.241 45.100 0.007 0.000 0.992 90 G HN -0.398 8.020 8.290 0.214 0.000 0.490 91 L N 0.857 121.966 121.223 -0.190 0.000 2.317 91 L HA 0.613 5.026 4.340 -0.103 -0.135 0.281 91 L C -2.221 174.424 176.870 -0.375 0.000 1.024 91 L CA -1.844 52.886 54.840 -0.182 0.000 0.810 91 L CB 2.401 44.377 42.059 -0.138 0.000 1.240 91 L HN 0.234 8.330 8.230 -0.224 0.000 0.427 92 Y N 3.729 123.971 120.300 -0.096 0.000 2.350 92 Y HA 0.661 5.486 4.550 0.024 -0.260 0.338 92 Y C -0.491 175.412 175.900 0.004 0.000 0.961 92 Y CA -1.915 56.177 58.100 -0.012 0.000 1.100 92 Y CB 3.258 41.741 38.460 0.038 0.000 1.179 92 Y HN 0.767 8.942 8.280 0.014 0.113 0.454 93 I N 3.880 124.545 120.570 0.157 0.000 2.315 93 I HA 0.220 4.447 4.170 0.094 0.000 0.291 93 I C -1.158 175.075 176.117 0.194 0.000 1.006 93 I CA -1.085 60.291 61.300 0.127 0.000 1.265 93 I CB 1.560 39.600 38.000 0.067 0.000 1.387 93 I HN 0.173 8.422 8.210 0.124 0.035 0.475 94 c N 7.703 126.432 118.600 0.214 0.000 2.482 94 c HA 0.407 5.112 4.570 0.225 0.000 0.378 94 c C -0.644 173.534 174.090 0.146 0.000 1.284 94 c CA -2.505 53.955 56.329 0.218 0.000 1.826 94 c CB -0.764 41.909 42.510 0.271 0.000 2.473 94 c HN 0.810 9.153 8.230 0.188 0.000 0.562 95 K N 3.950 124.423 120.400 0.120 0.000 2.208 95 K HA 0.325 4.698 4.320 0.088 0.000 0.247 95 K C -1.937 174.699 176.600 0.060 0.000 0.953 95 K CA -1.222 55.118 56.287 0.088 0.000 0.837 95 K CB 3.309 35.855 32.500 0.077 0.000 1.131 95 K HN 0.384 8.710 8.250 0.128 0.000 0.431 96 V N 2.907 122.847 119.914 0.043 0.000 2.498 96 V HA 0.313 4.495 4.120 -0.079 -0.110 0.283 96 V C -2.113 173.989 176.094 0.013 0.000 1.015 96 V CA -1.250 61.025 62.300 -0.041 0.000 0.867 96 V CB 0.910 32.683 31.823 -0.083 0.000 1.025 96 V HN -0.030 8.199 8.190 0.065 0.000 0.441 97 E N 7.235 127.441 120.200 0.010 0.000 2.244 97 E HA 0.336 4.902 4.350 0.359 0.000 0.260 97 E C -1.114 175.473 176.600 -0.023 0.000 0.884 97 E CA -1.483 54.986 56.400 0.114 0.000 0.777 97 E CB 3.002 32.687 29.700 -0.025 0.000 1.197 97 E HN 1.025 9.245 8.360 -0.033 0.120 0.416 98 L N 6.681 127.997 121.223 0.155 0.000 2.382 98 L HA 0.008 4.540 4.340 0.034 -0.172 0.259 98 L C -0.200 176.626 176.870 -0.072 0.000 1.291 98 L CA 0.239 55.138 54.840 0.098 0.000 1.176 98 L CB -1.489 40.697 42.059 0.211 0.000 1.373 98 L HN 0.808 9.258 8.230 0.368 0.000 0.426 99 M N 3.479 122.832 119.600 -0.412 0.000 2.236 99 M HA -0.320 3.269 4.480 -1.485 0.000 0.266 99 M C 0.585 176.651 176.300 -0.391 0.000 1.070 99 M CA 3.242 58.066 55.300 -0.793 0.000 1.137 99 M CB 0.400 32.517 32.600 -0.806 0.000 1.378 99 M HN -0.062 8.029 8.290 -0.264 0.040 0.426 100 Y N -2.992 117.206 120.300 -0.169 0.000 2.200 100 Y HA -0.183 4.314 4.550 -0.087 0.000 0.290 100 Y C -1.620 174.259 175.900 -0.036 0.000 1.137 100 Y CA 1.017 59.063 58.100 -0.090 0.000 1.163 100 Y CB -2.152 36.258 38.460 -0.083 0.000 0.988 100 Y HN -0.022 8.371 8.280 0.188 0.000 0.518 101 P HA 0.274 4.750 4.420 0.094 0.000 0.285 101 P C -2.669 174.703 177.300 0.120 0.000 1.259 101 P CA -2.372 60.794 63.100 0.109 0.000 0.794 101 P CB -0.287 31.469 31.700 0.094 0.000 0.940 102 P HA 0.472 4.992 4.420 0.129 -0.023 0.288 102 P C -2.019 175.332 177.300 0.086 0.000 1.267 102 P CA -1.517 61.643 63.100 0.101 0.000 0.815 102 P CB -0.230 31.509 31.700 0.065 0.000 0.989 103 P HA 0.228 4.721 4.420 0.122 0.000 0.202 103 P C -1.993 175.424 177.300 0.195 0.000 1.871 103 P CA -0.723 62.447 63.100 0.117 0.000 1.068 103 P CB 0.324 32.070 31.700 0.078 0.000 1.818 104 Y N 1.667 122.013 120.300 0.077 0.000 2.602 104 Y HA -0.512 4.270 4.550 0.075 -0.186 0.062 104 Y C -2.033 173.962 175.900 0.159 0.000 1.773 104 Y CA -0.080 58.068 58.100 0.080 0.000 1.344 104 Y CB -1.287 37.186 38.460 0.021 0.000 1.990 104 Y HN -0.254 8.131 8.280 0.267 0.055 0.270 105 Y N 9.574 129.798 120.300 -0.127 0.000 2.264 105 Y HA -0.001 4.248 4.550 -0.502 0.000 0.321 105 Y C -2.859 172.998 175.900 -0.071 0.000 1.199 105 Y CA -0.469 57.478 58.100 -0.254 0.000 1.175 105 Y CB 1.249 39.636 38.460 -0.122 0.000 1.213 105 Y HN -0.021 8.476 8.280 0.360 0.000 0.414 109 I N -1.619 118.981 120.570 0.050 0.000 2.797 109 I HA 0.077 4.295 4.170 0.079 0.000 0.307 109 I C -0.576 175.584 176.117 0.072 0.000 1.033 109 I CA -2.040 59.300 61.300 0.066 0.000 1.071 109 I CB 3.257 41.287 38.000 0.049 0.000 1.255 109 I HN 0.121 8.348 8.210 0.029 0.000 0.445 110 G N 0.999 109.851 108.800 0.087 0.000 2.395 110 G HA2 0.142 4.150 3.960 0.079 0.000 0.283 110 G HA3 0.142 4.289 3.960 0.105 -0.124 0.283 110 G C -1.376 173.557 174.900 0.055 0.000 1.178 110 G CA -1.008 44.142 45.100 0.084 0.000 0.837 110 G HN 0.586 8.830 8.290 0.096 0.103 0.518 111 N N 1.176 119.897 118.700 0.034 0.000 2.166 111 N HA -0.247 4.501 4.740 0.013 0.000 0.186 111 N C 0.042 175.554 175.510 0.004 0.000 1.019 111 N CA 1.340 54.397 53.050 0.013 0.000 0.856 111 N CB 0.493 38.981 38.487 0.002 0.000 0.993 111 N HN 0.121 8.530 8.380 0.035 -0.007 0.426 112 G N -2.940 105.861 108.800 0.001 0.000 2.535 112 G HA2 -0.162 3.958 3.960 0.013 0.000 0.662 112 G HA3 -0.162 3.781 3.960 -0.028 0.000 0.662 112 G C -2.246 172.598 174.900 -0.093 0.000 1.417 112 G CA -0.607 44.480 45.100 -0.022 0.000 0.866 112 G HN -0.688 7.875 8.290 0.011 -0.267 0.647 113 T N 3.694 118.140 114.554 -0.180 0.000 2.797 113 T HA 0.265 4.689 4.350 -0.261 -0.232 0.279 113 T C -1.166 173.349 174.700 -0.308 0.000 0.991 113 T CA -0.515 61.385 62.100 -0.333 0.000 0.979 113 T CB 2.417 70.869 68.868 -0.693 0.000 0.943 113 T HN 0.667 8.717 8.240 -0.146 0.102 0.444 114 Q N 7.721 127.333 119.800 -0.314 0.000 2.304 114 Q HA 0.421 4.861 4.340 -0.154 -0.192 0.260 114 Q C -1.312 174.446 176.000 -0.404 0.000 0.965 114 Q CA -0.543 55.080 55.803 -0.299 0.000 0.898 114 Q CB 1.191 29.716 28.738 -0.355 0.000 1.196 114 Q HN 0.844 8.816 8.270 -0.320 0.106 0.402 115 I N 6.428 126.914 120.570 -0.140 0.000 2.315 115 I HA 0.057 4.208 4.170 -0.226 -0.117 0.291 115 I C -1.077 175.082 176.117 0.069 0.000 1.006 115 I CA -1.482 59.764 61.300 -0.091 0.000 1.265 115 I CB -0.280 37.763 38.000 0.072 0.000 1.387 115 I HN 0.833 8.957 8.210 0.037 0.108 0.475 116 Y N 8.288 128.592 120.300 0.008 0.000 2.387 116 Y HA 0.188 4.749 4.550 0.017 0.000 0.330 116 Y C -1.335 174.573 175.900 0.014 0.000 1.133 116 Y CA -1.700 56.407 58.100 0.011 0.000 1.152 116 Y CB 1.598 40.058 38.460 -0.000 0.000 1.215 116 Y HN 1.211 9.351 8.280 -0.030 0.123 0.466 117 V N -0.012 120.011 119.914 0.180 0.000 3.102 117 V HA 0.142 4.317 4.120 0.092 0.000 0.312 117 V C -0.981 175.142 176.094 0.049 0.000 1.135 117 V CA -1.717 60.640 62.300 0.095 0.000 1.022 117 V CB 3.824 35.694 31.823 0.079 0.000 1.056 117 V HN 0.089 8.378 8.190 0.165 0.000 0.436 118 I N 3.057 123.647 120.570 0.033 0.000 2.441 118 I HA 0.098 4.268 4.170 0.001 0.000 0.295 118 I C -1.237 174.886 176.117 0.010 0.000 0.994 118 I CA -1.102 60.205 61.300 0.013 0.000 1.144 118 I CB 2.128 40.136 38.000 0.014 0.000 1.314 118 I HN 0.378 8.611 8.210 0.037 0.000 0.445 119 D N 7.202 127.603 120.400 0.001 0.000 2.412 119 D HA 0.267 4.910 4.640 0.006 0.000 0.224 119 D C -1.764 174.536 176.300 0.000 0.000 1.093 119 D CA -3.579 50.422 54.000 0.002 0.000 0.850 119 D CB 0.485 41.284 40.800 -0.002 0.000 1.046 119 D HN 0.132 8.499 8.370 -0.006 0.000 0.507 120 P HA 0.168 4.588 4.420 0.000 0.000 0.275 120 P C -1.486 175.814 177.300 -0.000 0.000 1.228 120 P CA -0.098 63.002 63.100 0.001 0.000 0.786 120 P CB 1.470 33.172 31.700 0.003 0.000 0.927 121 E N 1.689 121.888 120.200 -0.001 0.000 2.248 121 E HA 0.265 4.614 4.350 -0.001 0.000 0.267 121 E C -0.974 175.625 176.600 -0.001 0.000 0.877 121 E CA -3.220 53.179 56.400 -0.001 0.000 0.759 121 E CB 1.973 31.672 29.700 -0.003 0.000 1.182 121 E HN -0.067 8.292 8.360 -0.001 0.000 0.418 122 P HA -0.065 4.355 4.420 -0.000 0.000 0.230 122 P C -1.292 176.008 177.300 -0.001 0.000 1.158 122 P CA 0.815 63.915 63.100 -0.001 0.000 0.769 122 P CB 0.352 32.052 31.700 -0.000 0.000 0.807 123 C N -0.687 118.612 119.300 -0.002 0.000 2.470 123 C HA 0.329 4.788 4.460 -0.002 0.000 0.341 123 C C -1.114 173.875 174.990 -0.002 0.000 1.190 123 C CA -3.736 55.281 59.018 -0.002 0.000 1.904 123 C CB 2.051 29.789 27.740 -0.002 0.000 2.354 123 C HN -0.577 7.594 8.230 -0.002 0.058 0.509 124 P HA -0.078 4.340 4.420 -0.003 0.000 0.226 124 P C -1.329 175.969 177.300 -0.004 0.000 1.153 124 P CA 1.107 64.205 63.100 -0.003 0.000 0.777 124 P CB 0.456 32.155 31.700 -0.002 0.000 0.794 125 D N -4.058 116.340 120.400 -0.004 0.000 2.552 125 D HA 0.094 4.731 4.640 -0.005 0.000 0.239 125 D C -0.335 175.962 176.300 -0.005 0.000 1.139 125 D CA -1.544 52.453 54.000 -0.005 0.000 0.914 125 D CB 1.678 42.475 40.800 -0.004 0.000 1.461 125 D HN -0.668 7.660 8.370 -0.003 0.040 0.462 126 S N -2.166 113.531 115.700 -0.006 0.000 2.572 126 S HA -0.038 4.428 4.470 -0.005 0.000 0.228 126 S C -0.444 174.153 174.600 -0.006 0.000 0.963 126 S CA 0.359 58.555 58.200 -0.006 0.000 0.939 126 S CB 0.757 63.953 63.200 -0.008 0.000 0.804 126 S HN 0.109 8.415 8.310 -0.007 0.000 0.480 127 D N 1.542 121.938 120.400 -0.005 0.000 2.144 127 D HA -0.142 4.495 4.640 -0.005 0.000 0.199 127 D C -0.737 175.561 176.300 -0.004 0.000 0.984 127 D CA 1.896 55.893 54.000 -0.005 0.000 0.834 127 D CB 0.310 41.107 40.800 -0.004 0.000 0.955 127 D HN 0.002 8.296 8.370 -0.005 0.073 0.465 128 Q N -1.739 118.059 119.800 -0.004 0.000 2.394 128 Q HA 0.191 4.529 4.340 -0.003 0.000 0.273 128 Q C -1.266 174.733 176.000 -0.003 0.000 1.089 128 Q CA -0.943 54.858 55.803 -0.003 0.000 0.812 128 Q CB 2.479 31.216 28.738 -0.003 0.000 1.353 128 Q HN -0.293 7.962 8.270 -0.004 0.013 0.438 129 E N -0.977 119.221 120.200 -0.002 0.000 2.297 129 E HA -0.243 4.106 4.350 -0.002 0.000 0.228 129 E C -1.859 174.740 176.600 -0.003 0.000 1.213 129 E CA -0.336 56.063 56.400 -0.002 0.000 0.712 129 E CB -1.383 28.316 29.700 -0.002 0.000 1.202 129 E HN 0.462 8.820 8.360 -0.002 0.000 0.376 130 P HA -0.027 4.390 4.420 -0.004 0.000 0.272 130 P C -1.257 176.041 177.300 -0.003 0.000 1.223 130 P CA 0.185 63.282 63.100 -0.004 0.000 0.784 130 P CB 0.768 32.465 31.700 -0.005 0.000 0.923 131 K N 0.000 120.398 120.400 -0.003 0.000 2.780 131 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 131 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 131 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 131 K HN 0.000 8.248 8.250 -0.004 0.000 0.543