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 1iwv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.359 32.500 -0.235 0.000 1.064 2 V N 1.425 121.315 119.914 -0.039 0.000 2.333 2 V HA 0.335 4.711 4.120 0.133 -0.176 0.274 2 V C -0.489 175.625 176.094 0.032 0.000 1.028 2 V CA -0.538 61.796 62.300 0.057 0.000 0.851 2 V CB 0.354 32.207 31.823 0.050 0.000 1.000 2 V HN 0.333 8.483 8.190 -0.067 0.000 0.456 3 F N 8.966 128.923 119.950 0.011 0.000 2.459 3 F HA -0.177 4.449 4.527 -0.054 -0.132 0.346 3 F C 0.669 176.444 175.800 -0.041 0.000 1.128 3 F CA 0.976 58.945 58.000 -0.051 0.000 1.268 3 F CB 1.240 40.158 39.000 -0.137 0.000 1.161 3 F HN -0.015 8.573 8.300 0.480 0.000 0.583 4 E N 1.271 121.533 120.200 0.102 0.000 2.390 4 E HA 0.067 4.460 4.350 0.072 0.000 0.261 4 E C 0.689 177.248 176.600 -0.068 0.000 1.076 4 E CA -0.436 55.990 56.400 0.044 0.000 0.905 4 E CB 0.876 30.588 29.700 0.020 0.000 0.984 4 E HN -0.243 8.400 8.360 0.058 -0.249 0.427 5 R N 2.681 123.110 120.500 -0.119 0.000 2.122 5 R HA -0.369 3.574 4.340 -0.661 0.000 0.236 5 R C 1.530 177.721 176.300 -0.182 0.000 1.129 5 R CA 4.009 59.948 56.100 -0.268 0.000 0.925 5 R CB -0.182 30.096 30.300 -0.036 0.000 0.850 5 R HN 0.528 8.788 8.270 -0.017 0.000 0.431 6 c N -3.237 115.322 118.600 -0.068 0.000 2.435 6 c HA -0.062 4.484 4.570 -0.041 0.000 0.279 6 c C 2.486 176.559 174.090 -0.028 0.000 1.321 6 c CA 2.258 58.565 56.329 -0.037 0.000 1.752 6 c CB -2.211 40.292 42.510 -0.011 0.000 1.959 6 c HN -0.356 8.160 8.230 -0.043 -0.312 0.500 7 E N 0.998 121.198 120.200 -0.001 0.000 2.058 7 E HA -0.337 4.038 4.350 0.043 0.000 0.194 7 E C 1.931 178.570 176.600 0.066 0.000 0.997 7 E CA 2.496 58.932 56.400 0.061 0.000 0.801 7 E CB -0.726 29.035 29.700 0.101 0.000 0.746 7 E HN -0.562 8.029 8.360 -0.003 -0.232 0.450 8 L N -0.736 120.468 121.223 -0.032 0.000 2.056 8 L HA -0.295 3.789 4.340 -0.427 0.000 0.207 8 L C 1.505 178.233 176.870 -0.237 0.000 1.078 8 L CA 3.128 57.776 54.840 -0.320 0.000 0.749 8 L CB -0.671 41.020 42.059 -0.613 0.000 0.901 8 L HN -0.361 7.838 8.230 -0.050 0.000 0.433 9 A N -0.981 121.746 122.820 -0.155 0.000 1.892 9 A HA -0.393 3.885 4.320 -0.070 0.000 0.218 9 A C 2.204 179.758 177.584 -0.049 0.000 1.188 9 A CA 3.199 55.192 52.037 -0.074 0.000 0.631 9 A CB -0.779 18.206 19.000 -0.025 0.000 0.822 9 A HN -0.330 7.724 8.150 -0.160 0.000 0.447 10 R N -2.782 117.698 120.500 -0.034 0.000 2.092 10 R HA -0.326 4.008 4.340 -0.010 0.000 0.231 10 R C 2.616 178.901 176.300 -0.026 0.000 1.119 10 R CA 3.478 59.569 56.100 -0.016 0.000 0.970 10 R CB -0.052 30.248 30.300 -0.000 0.000 0.864 10 R HN -0.422 7.828 8.270 -0.033 0.000 0.440 11 T N 2.868 117.398 114.554 -0.039 0.000 2.746 11 T HA -0.299 4.046 4.350 -0.009 0.000 0.267 11 T C 1.690 176.335 174.700 -0.092 0.000 1.039 11 T CA 5.281 67.356 62.100 -0.043 0.000 1.142 11 T CB -0.368 68.485 68.868 -0.026 0.000 0.866 11 T HN -0.410 7.719 8.240 -0.043 0.085 0.444 12 L N -0.060 121.082 121.223 -0.136 0.000 2.093 12 L HA -0.390 3.846 4.340 -0.174 0.000 0.208 12 L C 1.313 178.120 176.870 -0.105 0.000 1.085 12 L CA 3.007 57.758 54.840 -0.149 0.000 0.755 12 L CB -0.521 41.449 42.059 -0.147 0.000 0.904 12 L HN 0.040 8.178 8.230 -0.152 0.000 0.435 13 K N -0.540 119.827 120.400 -0.055 0.000 2.057 13 K HA -0.366 3.946 4.320 -0.014 0.000 0.207 13 K C 2.903 179.487 176.600 -0.027 0.000 1.049 13 K CA 3.383 59.657 56.287 -0.022 0.000 0.931 13 K CB -0.310 32.191 32.500 0.001 0.000 0.714 13 K HN -0.330 7.889 8.250 -0.051 0.000 0.440 14 R N -1.534 118.948 120.500 -0.030 0.000 2.152 14 R HA -0.234 4.097 4.340 -0.015 0.000 0.232 14 R C 1.919 178.196 176.300 -0.039 0.000 1.117 14 R CA 2.608 58.693 56.100 -0.025 0.000 0.981 14 R CB -0.074 30.215 30.300 -0.017 0.000 0.870 14 R HN -0.472 7.779 8.270 -0.032 0.000 0.451 15 L N -3.489 117.693 121.223 -0.068 0.000 2.612 15 L HA 0.136 4.431 4.340 -0.075 0.000 0.230 15 L C -0.532 176.267 176.870 -0.119 0.000 1.140 15 L CA -0.347 54.436 54.840 -0.095 0.000 0.896 15 L CB -0.143 41.840 42.059 -0.125 0.000 1.065 15 L HN -0.617 7.429 8.230 -0.076 0.139 0.447 16 G N -1.319 107.433 108.800 -0.079 0.000 2.137 16 G HA2 -0.416 3.542 3.960 -0.003 0.000 0.237 16 G HA3 -0.416 3.519 3.960 -0.042 0.000 0.237 16 G C 0.228 175.101 174.900 -0.045 0.000 1.002 16 G CA 0.724 45.799 45.100 -0.042 0.000 0.702 16 G HN -0.285 7.783 8.290 -0.062 0.185 0.515 17 M N -2.908 116.622 119.600 -0.117 0.000 2.506 17 M HA -0.137 4.237 4.480 -0.178 0.000 0.260 17 M C -0.436 175.952 176.300 0.147 0.000 1.104 17 M CA 0.667 55.863 55.300 -0.173 0.000 1.112 17 M CB -0.183 32.088 32.600 -0.548 0.000 1.401 17 M HN -0.637 7.576 8.290 -0.128 0.000 0.473 18 D N -1.564 118.915 120.400 0.132 0.000 2.348 18 D HA -0.167 4.616 4.640 0.239 0.000 0.259 18 D C 1.258 177.670 176.300 0.188 0.000 1.296 18 D CA 1.477 55.585 54.000 0.180 0.000 0.931 18 D CB -0.782 40.084 40.800 0.110 0.000 1.067 18 D HN -0.465 7.905 8.370 0.071 0.043 0.503 19 G N 5.619 114.557 108.800 0.230 0.000 2.157 19 G HA2 -0.412 3.661 3.960 0.115 0.000 0.248 19 G HA3 -0.412 3.614 3.960 0.109 0.000 0.248 19 G C -0.681 174.315 174.900 0.160 0.000 0.979 19 G CA -0.068 45.122 45.100 0.150 0.000 0.650 19 G HN 0.301 8.763 8.290 0.286 0.000 0.529 20 Y N 3.497 123.911 120.300 0.190 0.000 2.721 20 Y HA -0.399 4.211 4.550 0.100 0.000 0.329 20 Y C 0.464 176.446 175.900 0.137 0.000 1.211 20 Y CA 1.371 59.569 58.100 0.163 0.000 1.512 20 Y CB 0.431 39.004 38.460 0.189 0.000 1.249 20 Y HN -0.832 7.681 8.280 0.471 0.050 0.549 21 R N 5.258 125.414 120.500 -0.573 0.000 3.301 21 R HA -0.427 3.709 4.340 -0.340 0.000 0.249 21 R C -0.442 175.756 176.300 -0.170 0.000 0.964 21 R CA 1.233 57.111 56.100 -0.370 0.000 0.653 21 R CB -2.821 27.242 30.300 -0.394 0.000 1.043 21 R HN 0.792 8.592 8.270 -0.783 0.000 0.454 22 G N -5.806 102.928 108.800 -0.110 0.000 2.176 22 G HA2 -0.353 3.576 3.960 -0.053 0.000 0.253 22 G HA3 -0.353 3.553 3.960 -0.090 0.000 0.253 22 G C -0.493 174.364 174.900 -0.071 0.000 0.979 22 G CA -0.216 44.839 45.100 -0.075 0.000 0.641 22 G HN -0.188 8.015 8.290 -0.104 0.024 0.530 23 I N 3.004 123.535 120.570 -0.063 0.000 2.307 23 I HA 0.112 4.147 4.170 -0.224 0.000 0.289 23 I C -0.679 175.419 176.117 -0.032 0.000 1.021 23 I CA -1.347 59.841 61.300 -0.187 0.000 1.224 23 I CB 0.324 38.004 38.000 -0.533 0.000 1.376 23 I HN -0.451 7.591 8.210 -0.004 0.165 0.470 24 S N 6.700 122.383 115.700 -0.028 0.000 2.576 24 S HA 0.014 4.552 4.470 0.113 0.000 0.272 24 S C 1.244 175.941 174.600 0.162 0.000 1.352 24 S CA -0.439 57.808 58.200 0.078 0.000 1.021 24 S CB 1.297 64.539 63.200 0.070 0.000 0.887 24 S HN 0.262 8.537 8.310 -0.058 0.000 0.542 25 L N 2.295 123.656 121.223 0.229 0.000 2.079 25 L HA -0.372 4.234 4.340 0.445 0.000 0.210 25 L C 1.948 178.961 176.870 0.237 0.000 1.081 25 L CA 3.605 58.614 54.840 0.283 0.000 0.752 25 L CB -0.490 41.675 42.059 0.177 0.000 0.896 25 L HN -0.169 8.358 8.230 0.186 -0.185 0.433 26 A N -3.114 119.814 122.820 0.180 0.000 1.972 26 A HA -0.401 4.054 4.320 0.226 0.000 0.219 26 A C 2.063 179.735 177.584 0.148 0.000 1.169 26 A CA 3.016 55.172 52.037 0.197 0.000 0.635 26 A CB -0.985 18.140 19.000 0.209 0.000 0.810 26 A HN 0.230 8.463 8.150 0.160 0.014 0.446 27 N N -1.124 117.637 118.700 0.103 0.000 2.120 27 N HA -0.296 4.547 4.740 0.172 0.000 0.188 27 N C 2.107 177.620 175.510 0.006 0.000 1.024 27 N CA 3.676 56.769 53.050 0.072 0.000 0.852 27 N CB -0.145 38.328 38.487 -0.023 0.000 1.003 27 N HN -0.680 7.754 8.380 0.090 0.000 0.424 28 W N -0.461 120.846 121.300 0.011 0.000 2.388 28 W HA -0.318 4.272 4.660 -0.117 0.000 0.294 28 W C 1.805 178.349 176.519 0.042 0.000 1.212 28 W CA 3.254 60.581 57.345 -0.030 0.000 1.271 28 W CB -0.229 29.211 29.460 -0.033 0.000 1.126 28 W HN -0.596 7.661 8.180 0.128 0.000 0.535 29 M N -1.092 118.659 119.600 0.252 0.000 2.086 29 M HA -0.401 4.198 4.480 0.198 0.000 0.261 29 M C 2.366 178.652 176.300 -0.024 0.000 1.067 29 M CA 2.746 58.140 55.300 0.158 0.000 1.116 29 M CB -1.124 31.583 32.600 0.178 0.000 1.348 29 M HN -0.027 8.417 8.290 0.257 0.000 0.407 30 c N 0.162 118.552 118.600 -0.350 0.000 2.413 30 c HA -0.335 3.538 4.570 -1.163 0.000 0.276 30 c C 1.969 176.046 174.090 -0.023 0.000 1.248 30 c CA 3.809 59.781 56.329 -0.595 0.000 1.742 30 c CB -1.757 40.467 42.510 -0.477 0.000 2.017 30 c HN -0.059 8.022 8.230 -0.248 0.000 0.481 31 L N 0.922 122.206 121.223 0.101 0.000 1.994 31 L HA -0.315 4.126 4.340 0.169 0.000 0.208 31 L C 1.399 178.336 176.870 0.111 0.000 1.071 31 L CA 3.376 58.288 54.840 0.120 0.000 0.745 31 L CB -0.325 41.709 42.059 -0.043 0.000 0.892 31 L HN -0.283 8.009 8.230 0.103 0.000 0.431 32 A N -2.011 120.914 122.820 0.175 0.000 1.933 32 A HA -0.243 4.251 4.320 0.055 -0.142 0.218 32 A C 2.148 179.692 177.584 -0.067 0.000 1.175 32 A CA 2.863 54.959 52.037 0.098 0.000 0.628 32 A CB -0.753 18.308 19.000 0.102 0.000 0.814 32 A HN -0.222 8.070 8.150 0.237 0.000 0.444 33 K N -1.064 119.226 120.400 -0.182 0.000 2.026 33 K HA -0.247 3.252 4.320 -1.368 0.000 0.208 33 K C 2.457 178.703 176.600 -0.590 0.000 1.048 33 K CA 3.091 58.924 56.287 -0.755 0.000 0.929 33 K CB -0.214 31.897 32.500 -0.648 0.000 0.713 33 K HN -0.145 8.078 8.250 -0.016 0.017 0.439 34 W N -3.004 118.203 121.300 -0.155 0.000 2.576 34 W HA -0.097 4.508 4.660 -0.092 0.000 0.275 34 W C 2.079 178.569 176.519 -0.048 0.000 1.241 34 W CA 1.770 59.062 57.345 -0.088 0.000 1.328 34 W CB 0.387 29.811 29.460 -0.060 0.000 1.092 34 W HN -0.512 7.655 8.180 -0.022 0.000 0.586 35 E N -2.490 117.801 120.200 0.152 0.000 2.051 35 E HA -0.204 4.245 4.350 0.165 0.000 0.192 35 E C 1.189 177.824 176.600 0.057 0.000 0.991 35 E CA 2.361 58.834 56.400 0.122 0.000 0.799 35 E CB 0.408 30.175 29.700 0.111 0.000 0.748 35 E HN -0.279 8.161 8.360 0.133 0.000 0.449 36 S N -4.896 110.788 115.700 -0.027 0.000 2.744 36 S HA 0.186 4.650 4.470 -0.010 0.000 0.265 36 S C 0.610 175.144 174.600 -0.110 0.000 1.065 36 S CA -0.131 58.044 58.200 -0.041 0.000 1.191 36 S CB 2.287 65.473 63.200 -0.022 0.000 1.150 36 S HN -0.424 7.843 8.310 -0.071 0.000 0.646 37 G N 2.647 111.290 108.800 -0.262 0.000 2.249 37 G HA2 -0.338 3.329 3.960 -0.637 0.000 0.273 37 G HA3 -0.338 3.464 3.960 -0.263 0.000 0.273 37 G C -0.260 174.488 174.900 -0.254 0.000 1.036 37 G CA 0.824 45.690 45.100 -0.391 0.000 0.824 37 G HN -0.300 7.720 8.290 -0.296 0.092 0.504 38 Y N -8.085 112.172 120.300 -0.071 0.000 4.032 38 Y HA -0.526 3.950 4.550 -0.124 0.000 0.230 38 Y C -1.728 174.194 175.900 0.037 0.000 1.202 38 Y CA 0.216 58.288 58.100 -0.046 0.000 1.878 38 Y CB -3.380 35.087 38.460 0.011 0.000 1.586 38 Y HN -0.556 7.568 8.280 -0.220 0.024 0.673 39 N N -0.406 118.358 118.700 0.108 0.000 2.446 39 N HA 0.507 5.494 4.740 0.125 -0.171 0.265 39 N C 1.063 176.614 175.510 0.067 0.000 0.975 39 N CA -2.045 51.060 53.050 0.091 0.000 0.928 39 N CB 1.986 40.499 38.487 0.043 0.000 1.160 39 N HN -0.872 7.535 8.380 0.045 0.000 0.495 40 T N 5.097 119.709 114.554 0.097 0.000 2.995 40 T HA -0.171 4.206 4.350 0.045 0.000 0.269 40 T C 0.996 175.740 174.700 0.074 0.000 1.091 40 T CA 2.428 64.575 62.100 0.078 0.000 1.128 40 T CB 0.363 69.299 68.868 0.114 0.000 0.891 40 T HN 0.505 8.819 8.240 0.124 0.000 0.492 41 R N 0.096 120.634 120.500 0.064 0.000 2.317 41 R HA 0.128 4.516 4.340 0.081 0.000 0.208 41 R C -0.578 175.761 176.300 0.066 0.000 0.914 41 R CA -0.957 55.183 56.100 0.066 0.000 1.060 41 R CB -0.085 30.242 30.300 0.046 0.000 1.015 41 R HN -0.703 7.811 8.270 0.057 -0.209 0.498 42 A N 2.243 125.097 122.820 0.055 0.000 2.548 42 A HA -0.092 4.247 4.320 0.031 0.000 0.247 42 A C -1.247 176.354 177.584 0.028 0.000 1.067 42 A CA 1.103 53.163 52.037 0.039 0.000 0.757 42 A CB 0.415 19.436 19.000 0.034 0.000 0.996 42 A HN -0.565 7.561 8.150 0.054 0.056 0.504 43 T N -0.118 114.429 114.554 -0.012 0.000 2.887 43 T HA 0.790 5.229 4.350 -0.165 -0.187 0.288 43 T C -0.537 174.121 174.700 -0.070 0.000 1.021 43 T CA -2.528 59.502 62.100 -0.117 0.000 1.000 43 T CB 2.812 71.564 68.868 -0.193 0.000 1.034 43 T HN -0.110 8.131 8.240 0.001 0.000 0.467 44 N N 3.895 122.541 118.700 -0.090 0.000 2.461 44 N HA 0.256 5.009 4.740 0.023 0.000 0.284 44 N C -1.987 173.531 175.510 0.014 0.000 1.049 44 N CA -0.177 52.869 53.050 -0.007 0.000 0.889 44 N CB 3.800 42.297 38.487 0.016 0.000 1.365 44 N HN 0.278 8.559 8.380 -0.165 0.000 0.499 45 Y N 5.717 125.984 120.300 -0.054 0.000 2.335 45 Y HA 0.004 4.528 4.550 -0.044 0.000 0.331 45 Y C -0.619 175.280 175.900 -0.002 0.000 1.094 45 Y CA 0.238 58.319 58.100 -0.032 0.000 1.253 45 Y CB 0.907 39.356 38.460 -0.018 0.000 1.203 45 Y HN 0.457 8.844 8.280 0.177 0.000 0.508 46 N N 8.567 126.850 118.700 -0.694 0.000 2.699 46 N HA 0.169 4.711 4.740 -0.330 0.000 0.232 46 N C -1.067 173.935 175.510 -0.846 0.000 1.027 46 N CA -0.668 52.065 53.050 -0.529 0.000 0.920 46 N CB -0.103 38.224 38.487 -0.267 0.000 1.148 46 N HN 0.192 8.139 8.380 -0.721 0.000 0.509 47 A N 3.047 125.482 122.820 -0.642 0.000 1.978 47 A HA -0.274 3.824 4.320 -0.370 0.000 0.220 47 A C 0.551 178.042 177.584 -0.154 0.000 1.170 47 A CA 2.387 54.244 52.037 -0.300 0.000 0.636 47 A CB -0.532 18.492 19.000 0.039 0.000 0.810 47 A HN -0.040 7.859 8.150 -0.419 0.000 0.448 48 G N -3.073 105.643 108.800 -0.141 0.000 2.476 48 G HA2 -0.303 3.633 3.960 -0.041 0.000 0.218 48 G HA3 -0.303 3.617 3.960 -0.067 0.000 0.218 48 G C 0.266 175.128 174.900 -0.064 0.000 1.164 48 G CA 1.591 46.647 45.100 -0.073 0.000 0.768 48 G HN -0.137 8.028 8.290 -0.162 0.027 0.560 49 D N -1.717 118.623 120.400 -0.101 0.000 2.503 49 D HA 0.098 4.721 4.640 -0.029 0.000 0.218 49 D C -0.474 175.799 176.300 -0.045 0.000 1.183 49 D CA -0.736 53.232 54.000 -0.054 0.000 0.827 49 D CB 0.915 41.693 40.800 -0.037 0.000 1.034 49 D HN -0.742 7.534 8.370 -0.157 0.000 0.510 50 R N -5.765 114.674 120.500 -0.101 0.000 3.989 50 R HA -0.491 3.875 4.340 0.042 0.000 0.377 50 R C -1.360 174.989 176.300 0.082 0.000 1.158 50 R CA 1.442 57.564 56.100 0.037 0.000 1.035 50 R CB -2.364 28.016 30.300 0.134 0.000 1.557 50 R HN 0.063 8.216 8.270 -0.195 0.000 0.551 51 S N -1.832 113.846 115.700 -0.038 0.000 2.730 51 S HA 0.540 5.089 4.470 0.131 0.000 0.284 51 S C -0.521 174.105 174.600 0.043 0.000 1.153 51 S CA -0.958 57.276 58.200 0.056 0.000 0.995 51 S CB 2.456 65.686 63.200 0.050 0.000 1.058 51 S HN -0.646 7.777 8.310 -0.118 -0.184 0.552 52 T N 2.104 116.744 114.554 0.143 0.000 2.900 52 T HA 0.495 4.999 4.350 0.002 -0.153 0.295 52 T C -1.482 173.217 174.700 -0.001 0.000 1.044 52 T CA 0.063 62.184 62.100 0.034 0.000 0.995 52 T CB 3.662 72.512 68.868 -0.030 0.000 1.072 52 T HN 0.073 8.442 8.240 0.215 0.000 0.473 53 D N 3.482 123.822 120.400 -0.099 0.000 2.168 53 D HA 0.452 5.383 4.640 0.185 -0.180 0.246 53 D C -1.159 175.033 176.300 -0.180 0.000 1.050 53 D CA -0.767 53.243 54.000 0.017 0.000 0.857 53 D CB 2.492 43.349 40.800 0.095 0.000 1.169 53 D HN 0.431 8.735 8.370 -0.110 0.000 0.453 54 Y N 0.385 120.791 120.300 0.178 0.000 2.361 54 Y HA 0.166 4.903 4.550 0.129 -0.110 0.337 54 Y C 0.215 176.203 175.900 0.146 0.000 0.965 54 Y CA -0.907 57.282 58.100 0.148 0.000 1.091 54 Y CB 3.260 41.806 38.460 0.144 0.000 1.182 54 Y HN -0.027 8.553 8.280 0.375 -0.075 0.450 55 G N 5.170 114.103 108.800 0.222 0.000 2.642 55 G HA2 -0.434 3.805 3.960 0.120 0.000 0.231 55 G HA3 -0.434 3.803 3.960 0.167 -0.177 0.231 55 G C -0.006 174.935 174.900 0.069 0.000 1.338 55 G CA 0.070 45.259 45.100 0.148 0.000 0.883 55 G HN 0.708 9.103 8.290 0.174 0.000 0.570 56 I N 0.915 121.448 120.570 -0.061 0.000 2.493 56 I HA -0.229 4.010 4.170 -0.127 -0.145 0.254 56 I C 0.251 176.190 176.117 -0.297 0.000 1.160 56 I CA 1.892 63.045 61.300 -0.246 0.000 1.445 56 I CB 0.417 38.136 38.000 -0.470 0.000 1.086 56 I HN 0.491 8.663 8.210 -0.064 0.000 0.433 57 F N -5.008 114.969 119.950 0.045 0.000 2.695 57 F HA 0.017 4.483 4.527 -0.101 0.000 0.303 57 F C -1.440 174.466 175.800 0.177 0.000 1.091 57 F CA -1.564 56.438 58.000 0.002 0.000 1.300 57 F CB -0.095 38.894 39.000 -0.019 0.000 1.071 57 F HN -0.287 7.990 8.300 0.003 0.025 0.578 58 Q N -4.194 115.811 119.800 0.340 0.000 2.453 58 Q HA -0.411 4.102 4.340 0.276 -0.007 0.330 58 Q C -0.838 175.445 176.000 0.471 0.000 1.417 58 Q CA 1.033 57.040 55.803 0.339 0.000 0.902 58 Q CB -2.604 26.296 28.738 0.270 0.000 1.154 58 Q HN -0.497 7.741 8.270 0.253 0.184 0.395 59 I N -1.122 119.737 120.570 0.481 0.000 2.441 59 I HA -0.096 4.336 4.170 0.437 0.000 0.287 59 I C -0.479 175.912 176.117 0.457 0.000 1.049 59 I CA -0.163 61.408 61.300 0.451 0.000 1.381 59 I CB 0.932 39.162 38.000 0.382 0.000 1.409 59 I HN -0.610 7.871 8.210 0.452 0.000 0.523 60 N N 6.205 125.183 118.700 0.463 0.000 2.518 60 N HA 0.182 5.389 4.740 0.366 -0.247 0.283 60 N C 1.187 176.934 175.510 0.395 0.000 1.119 60 N CA -0.184 53.108 53.050 0.403 0.000 0.983 60 N CB 1.802 40.473 38.487 0.307 0.000 1.139 60 N HN 0.125 8.796 8.380 0.485 0.000 0.465 61 S N 5.038 120.940 115.700 0.336 0.000 2.481 61 S HA -0.126 4.586 4.470 0.230 -0.105 0.231 61 S C 0.985 175.651 174.600 0.110 0.000 0.996 61 S CA 2.272 60.620 58.200 0.247 0.000 0.942 61 S CB 0.390 63.779 63.200 0.314 0.000 0.768 61 S HN 0.338 8.853 8.310 0.342 0.000 0.520 62 R N 0.214 120.764 120.500 0.085 0.000 2.090 62 R HA -0.240 4.106 4.340 0.009 0.000 0.228 62 R C 0.512 176.759 176.300 -0.089 0.000 1.110 62 R CA 3.080 59.186 56.100 0.009 0.000 0.973 62 R CB 0.477 30.791 30.300 0.023 0.000 0.869 62 R HN -0.336 8.272 8.270 0.123 -0.264 0.440 63 Y N -2.886 117.197 120.300 -0.362 0.000 2.526 63 Y HA 0.016 4.258 4.550 -0.513 0.000 0.265 63 Y C 0.700 176.135 175.900 -0.776 0.000 1.092 63 Y CA 2.025 59.683 58.100 -0.737 0.000 1.277 63 Y CB 2.645 40.405 38.460 -1.166 0.000 1.228 63 Y HN -0.812 7.397 8.280 -0.118 0.000 0.507 64 W N -3.681 117.673 121.300 0.089 0.000 2.777 64 W HA 0.111 4.801 4.660 0.049 0.000 0.260 64 W C -1.396 175.114 176.519 -0.014 0.000 1.194 64 W CA 1.429 58.808 57.345 0.056 0.000 1.447 64 W CB 2.624 32.139 29.460 0.091 0.000 1.009 64 W HN -0.606 7.542 8.180 -0.054 0.000 0.613 65 c N -6.645 112.045 118.600 0.150 0.000 3.090 65 c HA 0.803 5.691 4.570 0.032 -0.299 0.305 65 c C -1.943 172.138 174.090 -0.016 0.000 1.292 65 c CA -3.087 53.269 56.329 0.044 0.000 1.482 65 c CB 3.106 45.623 42.510 0.013 0.000 1.897 65 c HN -0.740 7.582 8.230 0.155 0.000 0.469 66 N N 0.413 119.087 118.700 -0.043 0.000 2.422 66 N HA 0.227 4.949 4.740 -0.029 0.000 0.266 66 N C -0.442 175.030 175.510 -0.063 0.000 1.007 66 N CA -0.636 52.389 53.050 -0.041 0.000 0.941 66 N CB 2.410 40.879 38.487 -0.030 0.000 1.115 66 N HN -0.027 8.328 8.380 -0.041 0.000 0.492 67 D N 6.273 126.659 120.400 -0.023 0.000 2.433 67 D HA 0.128 4.748 4.640 -0.033 0.000 0.211 67 D C 0.403 176.725 176.300 0.037 0.000 1.114 67 D CA -1.533 52.470 54.000 0.005 0.000 0.837 67 D CB 0.236 41.087 40.800 0.085 0.000 0.984 67 D HN 0.413 8.786 8.370 0.006 0.000 0.505 68 G N 1.172 109.987 108.800 0.025 0.000 2.304 68 G HA2 -0.302 3.667 3.960 0.014 0.000 0.252 68 G HA3 -0.302 3.672 3.960 0.023 0.000 0.252 68 G C 0.276 175.199 174.900 0.037 0.000 1.014 68 G CA 1.265 46.380 45.100 0.024 0.000 0.619 68 G HN -0.415 8.092 8.290 0.015 -0.208 0.525 69 K N -1.094 119.344 120.400 0.063 0.000 2.413 69 K HA 0.220 4.573 4.320 0.055 0.000 0.204 69 K C -0.359 176.298 176.600 0.094 0.000 1.041 69 K CA -0.651 55.680 56.287 0.073 0.000 1.082 69 K CB 1.333 33.880 32.500 0.080 0.000 0.871 69 K HN -0.508 7.922 8.250 0.076 -0.134 0.535 70 T N 4.375 118.981 114.554 0.087 0.000 2.743 70 T HA 0.464 4.878 4.350 0.106 0.000 0.292 70 T C -2.094 172.635 174.700 0.048 0.000 0.972 70 T CA -2.245 59.907 62.100 0.087 0.000 0.967 70 T CB 0.815 69.741 68.868 0.096 0.000 0.926 70 T HN -0.719 7.635 8.240 0.075 -0.069 0.459 71 P HA -0.037 4.395 4.420 0.021 0.000 0.271 71 P C 0.637 177.943 177.300 0.010 0.000 1.216 71 P CA -0.068 63.047 63.100 0.025 0.000 0.771 71 P CB 0.744 32.462 31.700 0.029 0.000 0.864 72 G N 2.149 110.947 108.800 -0.003 0.000 2.162 72 G HA2 -0.363 3.585 3.960 -0.019 0.000 0.260 72 G HA3 -0.363 3.590 3.960 -0.011 0.000 0.260 72 G C -0.738 174.141 174.900 -0.036 0.000 0.976 72 G CA 0.053 45.144 45.100 -0.016 0.000 0.655 72 G HN 0.367 8.656 8.290 -0.002 0.000 0.533 73 A N 0.102 122.900 122.820 -0.037 0.000 2.366 73 A HA 0.154 4.550 4.320 -0.073 -0.119 0.249 73 A C -0.506 177.002 177.584 -0.127 0.000 1.084 73 A CA 0.100 52.096 52.037 -0.068 0.000 0.794 73 A CB 1.402 20.380 19.000 -0.037 0.000 1.034 73 A HN -0.767 7.321 8.150 -0.022 0.049 0.491 74 V N -2.016 117.761 119.914 -0.230 0.000 3.182 74 V HA 0.271 4.261 4.120 -0.215 0.000 0.311 74 V C -1.464 174.435 176.094 -0.324 0.000 1.221 74 V CA -2.545 59.569 62.300 -0.310 0.000 1.060 74 V CB 2.398 33.937 31.823 -0.475 0.000 1.164 74 V HN 0.098 8.134 8.190 -0.256 0.000 0.466 75 N N -0.878 117.644 118.700 -0.297 0.000 2.726 75 N HA 0.124 4.776 4.740 -0.145 0.000 0.253 75 N C -0.244 175.181 175.510 -0.142 0.000 1.530 75 N CA -0.592 52.357 53.050 -0.167 0.000 0.772 75 N CB -0.312 38.130 38.487 -0.074 0.000 1.220 75 N HN 0.072 8.266 8.380 -0.309 0.000 0.508 76 A N 0.963 123.648 122.820 -0.225 0.000 2.015 76 A HA -0.162 4.094 4.320 -0.107 0.000 0.219 76 A C 0.599 178.193 177.584 0.016 0.000 1.163 76 A CA 2.683 54.667 52.037 -0.089 0.000 0.646 76 A CB 0.171 19.131 19.000 -0.067 0.000 0.806 76 A HN 0.215 8.155 8.150 -0.351 0.000 0.448 77 c N -3.962 114.657 118.600 0.032 0.000 2.539 77 c HA -0.114 4.282 4.570 -0.291 0.000 0.271 77 c C 0.152 173.891 174.090 -0.585 0.000 1.412 77 c CA -0.173 56.032 56.329 -0.206 0.000 1.729 77 c CB -2.407 40.098 42.510 -0.008 0.000 1.739 77 c HN -0.350 7.934 8.230 0.123 0.020 0.570 78 H N -3.474 115.622 119.070 0.044 0.000 2.394 78 H HA -0.474 4.202 4.556 -0.005 -0.124 0.322 78 H C -1.811 173.525 175.328 0.013 0.000 1.012 78 H CA 0.865 56.920 56.048 0.012 0.000 1.084 78 H CB -3.575 26.191 29.762 0.007 0.000 1.597 78 H HN -0.106 7.953 8.280 -0.072 0.178 0.375 79 L N -0.719 120.538 121.223 0.056 0.000 2.424 79 L HA 0.309 4.687 4.340 0.063 0.000 0.258 79 L C -0.674 176.195 176.870 -0.001 0.000 0.995 79 L CA -2.038 52.824 54.840 0.037 0.000 0.821 79 L CB 4.409 46.475 42.059 0.013 0.000 1.383 79 L HN -0.373 8.149 8.230 0.029 -0.274 0.410 80 S N 0.836 116.527 115.700 -0.014 0.000 2.560 80 S HA 0.134 4.725 4.470 -0.058 -0.156 0.284 80 S C 1.782 176.312 174.600 -0.117 0.000 1.327 80 S CA 0.029 58.196 58.200 -0.055 0.000 1.055 80 S CB 0.512 63.688 63.200 -0.039 0.000 0.868 80 S HN 0.205 8.516 8.310 0.002 0.000 0.506 81 c N 7.754 126.209 118.600 -0.242 0.000 2.409 81 c HA -0.316 4.025 4.570 -0.383 0.000 0.284 81 c C 2.283 176.158 174.090 -0.359 0.000 1.354 81 c CA 2.745 58.768 56.329 -0.510 0.000 1.787 81 c CB -2.412 39.353 42.510 -1.241 0.000 1.900 81 c HN 0.601 8.594 8.230 -0.225 0.103 0.520 82 S N 1.014 116.606 115.700 -0.180 0.000 2.387 82 S HA -0.330 4.131 4.470 -0.015 0.000 0.230 82 S C 1.406 175.999 174.600 -0.012 0.000 1.035 82 S CA 3.280 61.451 58.200 -0.049 0.000 1.014 82 S CB -0.297 62.893 63.200 -0.017 0.000 0.836 82 S HN -0.336 7.843 8.310 -0.169 0.030 0.466 83 A N 0.133 122.939 122.820 -0.023 0.000 2.070 83 A HA -0.193 4.135 4.320 0.015 0.000 0.220 83 A C 1.497 179.099 177.584 0.031 0.000 1.159 83 A CA 2.314 54.355 52.037 0.008 0.000 0.656 83 A CB -0.447 18.557 19.000 0.008 0.000 0.800 83 A HN -0.315 7.679 8.150 -0.045 0.129 0.453 84 L N -4.714 116.530 121.223 0.036 0.000 2.629 84 L HA -0.000 4.394 4.340 0.091 0.000 0.230 84 L C -0.825 176.124 176.870 0.130 0.000 1.151 84 L CA 0.010 54.908 54.840 0.096 0.000 0.924 84 L CB -0.513 41.628 42.059 0.138 0.000 1.137 84 L HN -0.545 7.520 8.230 -0.003 0.164 0.457 85 L N -4.518 116.769 121.223 0.107 0.000 2.959 85 L HA 0.521 5.163 4.340 0.124 -0.228 0.259 85 L C -0.123 176.791 176.870 0.074 0.000 1.185 85 L CA -1.635 53.273 54.840 0.114 0.000 0.998 85 L CB 0.192 42.336 42.059 0.142 0.000 1.337 85 L HN -0.801 7.392 8.230 0.079 0.085 0.555 86 Q N 0.158 119.994 119.800 0.061 0.000 2.354 86 Q HA -0.054 4.310 4.340 0.039 0.000 0.244 86 Q C -0.039 175.994 176.000 0.054 0.000 0.969 86 Q CA 0.152 55.983 55.803 0.047 0.000 0.885 86 Q CB 0.720 29.482 28.738 0.039 0.000 1.241 86 Q HN -0.911 7.397 8.270 0.062 0.000 0.461 87 D N -0.340 120.080 120.400 0.034 0.000 2.144 87 D HA -0.245 4.415 4.640 0.033 0.000 0.200 87 D C 0.413 176.756 176.300 0.072 0.000 0.978 87 D CA 2.359 56.373 54.000 0.024 0.000 0.833 87 D CB 0.294 41.073 40.800 -0.036 0.000 0.961 87 D HN 0.080 8.463 8.370 0.022 0.000 0.470 88 N N -0.420 118.314 118.700 0.056 0.000 2.430 88 N HA -0.090 4.707 4.740 0.096 0.000 0.265 88 N C 0.411 175.963 175.510 0.070 0.000 1.100 88 N CA 0.129 53.221 53.050 0.070 0.000 0.961 88 N CB 0.394 38.902 38.487 0.036 0.000 1.075 88 N HN -0.351 8.051 8.380 0.037 0.000 0.478 89 I N -0.782 119.835 120.570 0.079 0.000 3.855 89 I HA 0.306 4.497 4.170 0.034 0.000 0.327 89 I C 0.014 176.132 176.117 0.001 0.000 1.359 89 I CA -0.490 60.825 61.300 0.025 0.000 1.142 89 I CB -0.957 37.010 38.000 -0.055 0.000 1.041 89 I HN 0.338 8.613 8.210 0.108 0.000 0.403 90 A N 2.524 125.345 122.820 0.003 0.000 1.883 90 A HA -0.418 3.879 4.320 -0.039 0.000 0.217 90 A C 1.274 178.846 177.584 -0.018 0.000 1.186 90 A CA 4.081 56.107 52.037 -0.019 0.000 0.624 90 A CB -0.899 18.094 19.000 -0.011 0.000 0.822 90 A HN 0.223 8.629 8.150 0.016 -0.246 0.444 91 D N -1.297 119.105 120.400 0.004 0.000 2.144 91 D HA -0.271 4.368 4.640 -0.002 0.000 0.200 91 D C 1.819 178.131 176.300 0.019 0.000 0.978 91 D CA 3.296 57.301 54.000 0.009 0.000 0.833 91 D CB -0.728 40.085 40.800 0.022 0.000 0.961 91 D HN 0.302 8.680 8.370 0.012 0.000 0.470 92 A N 0.100 122.951 122.820 0.051 0.000 1.902 92 A HA -0.191 4.210 4.320 0.136 0.000 0.217 92 A C 2.150 179.808 177.584 0.124 0.000 1.181 92 A CA 2.808 54.921 52.037 0.127 0.000 0.623 92 A CB -0.720 18.366 19.000 0.143 0.000 0.818 92 A HN -0.053 8.123 8.150 0.044 0.000 0.443 93 V N -0.243 119.693 119.914 0.037 0.000 2.343 93 V HA -0.507 3.514 4.120 -0.165 0.000 0.247 93 V C 1.511 177.460 176.094 -0.240 0.000 1.051 93 V CA 4.541 66.761 62.300 -0.132 0.000 1.036 93 V CB -0.303 31.415 31.823 -0.175 0.000 0.654 93 V HN -0.108 8.097 8.190 0.025 0.000 0.451 94 A N -0.787 121.939 122.820 -0.156 0.000 1.940 94 A HA -0.420 3.772 4.320 -0.213 0.000 0.219 94 A C 1.221 178.718 177.584 -0.145 0.000 1.176 94 A CA 3.560 55.503 52.037 -0.157 0.000 0.631 94 A CB -1.044 17.907 19.000 -0.082 0.000 0.814 94 A HN -0.098 7.988 8.150 -0.107 0.000 0.446 95 c N -1.662 116.880 118.600 -0.096 0.000 2.466 95 c HA -0.206 4.318 4.570 -0.078 0.000 0.278 95 c C 1.581 175.588 174.090 -0.138 0.000 1.288 95 c CA 1.414 57.699 56.329 -0.074 0.000 1.722 95 c CB -2.618 39.898 42.510 0.010 0.000 2.017 95 c HN -0.329 7.848 8.230 -0.065 0.014 0.488 96 A N 0.870 123.596 122.820 -0.157 0.000 1.908 96 A HA -0.456 3.857 4.320 -0.011 0.000 0.218 96 A C 1.853 179.355 177.584 -0.136 0.000 1.181 96 A CA 3.526 55.452 52.037 -0.185 0.000 0.627 96 A CB -0.762 17.835 19.000 -0.672 0.000 0.818 96 A HN 0.327 8.397 8.150 -0.133 0.000 0.445 97 K N -2.648 117.579 120.400 -0.289 0.000 2.097 97 K HA -0.373 3.866 4.320 -0.134 0.000 0.206 97 K C 2.327 178.926 176.600 -0.002 0.000 1.049 97 K CA 3.166 59.295 56.287 -0.264 0.000 0.933 97 K CB -0.125 31.939 32.500 -0.727 0.000 0.717 97 K HN -0.115 7.918 8.250 -0.361 0.000 0.442 98 R N -0.661 119.798 120.500 -0.068 0.000 2.081 98 R HA -0.271 4.113 4.340 0.072 0.000 0.235 98 R C 2.920 179.168 176.300 -0.087 0.000 1.131 98 R CA 2.313 58.413 56.100 0.000 0.000 0.960 98 R CB -0.900 29.417 30.300 0.029 0.000 0.856 98 R HN -0.723 7.398 8.270 -0.121 0.077 0.436 99 V N -0.345 119.304 119.914 -0.441 0.000 2.252 99 V HA -0.413 2.824 4.120 -1.472 0.000 0.249 99 V C 1.829 177.725 176.094 -0.330 0.000 1.056 99 V CA 4.844 66.605 62.300 -0.898 0.000 1.022 99 V CB -0.042 31.045 31.823 -1.226 0.000 0.641 99 V HN -0.136 7.803 8.190 -0.418 0.000 0.445 100 V N -6.705 113.162 119.914 -0.077 0.000 3.573 100 V HA -0.065 4.014 4.120 -0.069 0.000 0.270 100 V C 0.301 176.432 176.094 0.060 0.000 1.221 100 V CA 0.981 63.297 62.300 0.027 0.000 1.163 100 V CB -0.832 31.094 31.823 0.172 0.000 0.847 100 V HN -0.664 7.522 8.190 -0.007 0.000 0.468 101 R N -1.543 119.013 120.500 0.094 0.000 2.276 101 R HA -0.129 4.249 4.340 0.063 0.000 0.203 101 R C 0.414 176.748 176.300 0.058 0.000 1.017 101 R CA 1.177 57.329 56.100 0.087 0.000 1.010 101 R CB -0.281 30.098 30.300 0.132 0.000 0.900 101 R HN -0.787 7.382 8.270 0.096 0.158 0.469 102 D N 0.088 120.520 120.400 0.053 0.000 2.354 102 D HA 0.345 5.017 4.640 0.053 0.000 0.247 102 D C -0.745 175.548 176.300 -0.012 0.000 1.138 102 D CA -1.540 52.486 54.000 0.042 0.000 0.958 102 D CB 0.138 40.990 40.800 0.087 0.000 1.144 102 D HN -0.829 7.528 8.370 0.043 0.038 0.458 103 P HA -0.255 4.146 4.420 -0.031 0.000 0.216 103 P C 0.590 177.859 177.300 -0.051 0.000 1.153 103 P CA 2.059 65.140 63.100 -0.032 0.000 0.858 103 P CB 0.303 31.987 31.700 -0.027 0.000 0.789 104 Q N -3.576 116.187 119.800 -0.063 0.000 2.291 104 Q HA -0.165 4.139 4.340 -0.060 0.000 0.205 104 Q C 1.169 177.098 176.000 -0.119 0.000 0.970 104 Q CA 0.692 56.449 55.803 -0.077 0.000 0.876 104 Q CB 0.015 28.705 28.738 -0.079 0.000 0.935 104 Q HN 0.030 8.264 8.270 -0.060 0.000 0.455 105 G N -0.960 107.764 108.800 -0.128 0.000 2.596 105 G HA2 -0.452 3.575 3.960 -0.131 0.000 0.295 105 G HA3 -0.452 3.392 3.960 -0.192 0.000 0.295 105 G C 0.227 174.989 174.900 -0.230 0.000 1.240 105 G CA 1.050 46.048 45.100 -0.170 0.000 0.985 105 G HN -0.419 7.756 8.290 -0.102 0.054 0.555 106 I N 4.591 124.921 120.570 -0.399 0.000 2.916 106 I HA -0.317 3.772 4.170 -0.136 0.000 0.267 106 I C 1.000 176.883 176.117 -0.390 0.000 1.263 106 I CA 1.343 62.331 61.300 -0.520 0.000 1.471 106 I CB -0.106 37.145 38.000 -1.248 0.000 1.089 106 I HN 0.236 8.166 8.210 -0.466 0.000 0.468 107 R N -0.782 119.538 120.500 -0.300 0.000 2.293 107 R HA -0.324 4.146 4.340 0.217 0.000 0.219 107 R C 1.352 177.682 176.300 0.050 0.000 1.091 107 R CA 2.413 58.525 56.100 0.020 0.000 1.004 107 R CB -0.934 29.398 30.300 0.053 0.000 0.865 107 R HN -0.523 7.498 8.270 -0.340 0.046 0.469 108 A N -0.236 122.535 122.820 -0.081 0.000 1.948 108 A HA -0.184 4.053 4.320 -0.139 0.000 0.220 108 A C 0.121 177.624 177.584 -0.135 0.000 1.177 108 A CA 1.974 53.885 52.037 -0.210 0.000 0.636 108 A CB -0.094 18.582 19.000 -0.539 0.000 0.815 108 A HN -0.531 7.475 8.150 -0.133 0.064 0.449 109 W N -2.177 119.133 121.300 0.017 0.000 2.358 109 W HA 0.079 4.792 4.660 0.088 0.000 0.307 109 W C 0.314 176.918 176.519 0.141 0.000 1.203 109 W CA 0.005 57.404 57.345 0.089 0.000 1.279 109 W CB 0.116 29.639 29.460 0.105 0.000 1.264 109 W HN -0.746 7.642 8.180 0.380 0.020 0.474 110 V N 6.404 126.489 119.914 0.286 0.000 2.392 110 V HA -0.480 3.753 4.120 0.189 0.000 0.249 110 V C 1.298 177.497 176.094 0.175 0.000 1.059 110 V CA 3.958 66.375 62.300 0.194 0.000 1.051 110 V CB -0.280 31.611 31.823 0.115 0.000 0.658 110 V HN 0.674 9.009 8.190 0.242 0.000 0.455 111 A N -0.936 122.011 122.820 0.211 0.000 1.972 111 A HA -0.266 4.074 4.320 0.034 0.000 0.219 111 A C 1.552 179.186 177.584 0.082 0.000 1.169 111 A CA 2.824 54.934 52.037 0.121 0.000 0.635 111 A CB -0.914 18.193 19.000 0.178 0.000 0.810 111 A HN 0.018 8.314 8.150 0.271 0.016 0.446 112 W N -1.300 120.024 121.300 0.040 0.000 2.381 112 W HA -0.331 4.294 4.660 -0.058 0.000 0.301 112 W C 1.335 177.823 176.519 -0.051 0.000 1.205 112 W CA 4.055 61.387 57.345 -0.021 0.000 1.285 112 W CB 0.089 29.549 29.460 -0.000 0.000 1.133 112 W HN -0.619 7.808 8.180 0.440 0.017 0.521 113 R N -2.880 117.671 120.500 0.084 0.000 2.091 113 R HA -0.380 3.962 4.340 -0.256 -0.156 0.238 113 R C 2.114 178.257 176.300 -0.262 0.000 1.136 113 R CA 3.342 59.375 56.100 -0.111 0.000 0.959 113 R CB -0.491 29.851 30.300 0.071 0.000 0.856 113 R HN -0.832 7.619 8.270 0.301 0.000 0.437 114 N N -2.689 115.891 118.700 -0.201 0.000 2.142 114 N HA -0.123 4.493 4.740 -0.207 0.000 0.186 114 N C 1.625 176.904 175.510 -0.384 0.000 1.023 114 N CA 2.689 55.592 53.050 -0.245 0.000 0.852 114 N CB 0.182 38.550 38.487 -0.199 0.000 0.998 114 N HN -0.336 7.955 8.380 -0.123 0.014 0.424 115 R N -3.161 117.036 120.500 -0.505 0.000 2.373 115 R HA 0.374 4.302 4.340 -0.686 0.000 0.221 115 R C 0.887 176.868 176.300 -0.532 0.000 0.893 115 R CA 0.527 56.195 56.100 -0.721 0.000 1.049 115 R CB 0.575 30.060 30.300 -1.358 0.000 1.119 115 R HN -0.119 7.878 8.270 -0.454 0.000 0.535 116 c N -3.116 115.118 118.600 -0.610 0.000 2.854 116 c HA 0.240 4.596 4.570 -0.356 0.000 0.524 116 c C -0.597 173.000 174.090 -0.821 0.000 1.332 116 c CA 0.056 55.993 56.329 -0.653 0.000 2.553 116 c CB 2.037 44.036 42.510 -0.852 0.000 3.360 116 c HN -0.082 7.730 8.230 -0.695 0.000 0.541 117 Q N 3.099 122.142 119.800 -1.262 0.000 2.286 117 Q HA -0.283 3.361 4.340 -1.160 0.000 0.290 117 Q C -0.499 175.233 176.000 -0.447 0.000 1.049 117 Q CA 2.285 57.457 55.803 -1.052 0.000 0.923 117 Q CB 0.599 28.761 28.738 -0.960 0.000 1.183 117 Q HN -0.156 7.288 8.270 -1.377 0.000 0.383 118 N N -1.790 116.756 118.700 -0.257 0.000 2.753 118 N HA -0.312 4.378 4.740 -0.084 0.000 0.251 118 N C -0.700 174.740 175.510 -0.117 0.000 1.097 118 N CA 1.549 54.519 53.050 -0.135 0.000 0.786 118 N CB -1.067 37.350 38.487 -0.117 0.000 1.137 118 N HN 0.414 8.658 8.380 -0.226 0.000 0.566 119 R N -1.267 119.155 120.500 -0.131 0.000 2.856 119 R HA 0.210 4.514 4.340 -0.061 0.000 0.258 119 R C -1.172 175.121 176.300 -0.011 0.000 1.066 119 R CA -1.269 54.788 56.100 -0.071 0.000 1.045 119 R CB 1.506 31.757 30.300 -0.083 0.000 1.178 119 R HN -0.714 7.393 8.270 -0.177 0.057 0.499 120 D N 0.618 121.028 120.400 0.017 0.000 2.352 120 D HA 0.042 4.708 4.640 0.043 0.000 0.245 120 D C 0.741 177.099 176.300 0.097 0.000 1.224 120 D CA -0.271 53.755 54.000 0.044 0.000 0.879 120 D CB -0.092 40.724 40.800 0.026 0.000 1.057 120 D HN 0.181 8.555 8.370 0.007 0.000 0.491 121 V N 0.699 120.701 119.914 0.147 0.000 3.376 121 V HA 0.396 4.751 4.120 0.390 0.000 0.313 121 V C 0.825 177.084 176.094 0.275 0.000 1.393 121 V CA -0.580 61.907 62.300 0.312 0.000 1.125 121 V CB 0.052 32.067 31.823 0.319 0.000 1.037 121 V HN 0.089 8.351 8.190 0.119 0.000 0.440 122 R N 1.828 122.406 120.500 0.129 0.000 2.159 122 R HA -0.393 4.019 4.340 0.120 0.000 0.237 122 R C 1.926 178.254 176.300 0.046 0.000 1.131 122 R CA 3.530 59.684 56.100 0.091 0.000 0.982 122 R CB -0.676 29.655 30.300 0.052 0.000 0.868 122 R HN -0.536 7.977 8.270 0.100 -0.183 0.453 123 Q N -0.274 119.496 119.800 -0.049 0.000 2.181 123 Q HA -0.253 4.035 4.340 -0.086 0.000 0.205 123 Q C 2.520 178.416 176.000 -0.173 0.000 0.980 123 Q CA 2.475 58.184 55.803 -0.156 0.000 0.862 123 Q CB -1.035 27.543 28.738 -0.266 0.000 0.905 123 Q HN 0.156 8.361 8.270 -0.049 0.036 0.429 124 Y N -0.900 119.448 120.300 0.080 0.000 2.333 124 Y HA -0.293 4.316 4.550 0.098 0.000 0.290 124 Y C 1.968 177.905 175.900 0.061 0.000 1.144 124 Y CA 2.908 61.064 58.100 0.093 0.000 1.228 124 Y CB 0.113 38.653 38.460 0.133 0.000 0.985 124 Y HN -0.541 7.666 8.280 -0.069 0.031 0.542 125 V N -8.395 111.612 119.914 0.156 0.000 3.528 125 V HA 0.276 4.451 4.120 0.091 0.000 0.294 125 V C -0.892 175.234 176.094 0.053 0.000 1.404 125 V CA -2.187 60.173 62.300 0.100 0.000 1.065 125 V CB 0.252 32.140 31.823 0.108 0.000 0.904 125 V HN -0.798 7.446 8.190 0.150 0.035 0.435 126 Q N 3.510 123.330 119.800 0.033 0.000 2.263 126 Q HA -0.177 4.175 4.340 0.020 0.000 0.289 126 Q C 1.433 177.440 176.000 0.011 0.000 1.061 126 Q CA 1.506 57.318 55.803 0.015 0.000 0.927 126 Q CB 0.069 28.805 28.738 -0.004 0.000 1.154 126 Q HN -0.756 7.422 8.270 0.029 0.109 0.378 127 G N 4.928 113.735 108.800 0.012 0.000 2.179 127 G HA2 -0.365 3.600 3.960 0.008 0.000 0.260 127 G HA3 -0.365 3.598 3.960 0.005 0.000 0.260 127 G C 0.120 175.026 174.900 0.010 0.000 0.977 127 G CA 0.835 45.940 45.100 0.009 0.000 0.641 127 G HN 0.631 8.929 8.290 0.014 0.000 0.533 128 c N 0.258 118.866 118.600 0.014 0.000 2.618 128 c HA 0.024 4.598 4.570 0.007 0.000 0.264 128 c C 0.415 174.512 174.090 0.011 0.000 1.334 128 c CA -0.703 55.633 56.329 0.011 0.000 1.731 128 c CB -0.774 41.743 42.510 0.012 0.000 1.852 128 c HN -0.479 7.712 8.230 0.018 0.051 0.566 129 G N -0.633 108.175 108.800 0.014 0.000 2.147 129 G HA2 -0.392 3.576 3.960 0.014 0.000 0.244 129 G HA3 -0.392 3.575 3.960 0.011 0.000 0.244 129 G C -1.035 173.876 174.900 0.017 0.000 1.005 129 G CA 0.407 45.516 45.100 0.014 0.000 0.713 129 G HN 0.422 8.669 8.290 0.016 0.053 0.515 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.134 4.120 0.024 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 8.205 8.190 0.025 0.000 0.556