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 1iwu_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 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.362 32.500 -0.231 0.000 1.064 2 V N 1.953 121.845 119.914 -0.036 0.000 2.333 2 V HA 0.317 4.698 4.120 0.134 -0.181 0.274 2 V C -0.465 175.647 176.094 0.030 0.000 1.028 2 V CA -0.453 61.881 62.300 0.057 0.000 0.851 2 V CB 0.211 32.063 31.823 0.049 0.000 1.000 2 V HN 0.353 8.506 8.190 -0.063 0.000 0.456 3 F N 9.019 128.972 119.950 0.006 0.000 2.459 3 F HA -0.187 4.437 4.527 -0.058 -0.132 0.346 3 F C 0.685 176.455 175.800 -0.050 0.000 1.128 3 F CA 1.032 58.998 58.000 -0.058 0.000 1.268 3 F CB 1.179 40.091 39.000 -0.147 0.000 1.161 3 F HN -0.069 8.517 8.300 0.477 0.000 0.583 4 E N 1.353 121.607 120.200 0.091 0.000 2.390 4 E HA 0.054 4.443 4.350 0.065 0.000 0.261 4 E C 0.689 177.240 176.600 -0.082 0.000 1.076 4 E CA -0.382 56.039 56.400 0.035 0.000 0.905 4 E CB 0.865 30.573 29.700 0.014 0.000 0.984 4 E HN -0.243 8.392 8.360 0.047 -0.247 0.427 5 R N 2.579 123.000 120.500 -0.131 0.000 2.103 5 R HA -0.366 3.562 4.340 -0.687 0.000 0.234 5 R C 1.549 177.737 176.300 -0.186 0.000 1.132 5 R CA 3.997 59.930 56.100 -0.278 0.000 0.925 5 R CB -0.183 30.097 30.300 -0.033 0.000 0.842 5 R HN 0.518 8.774 8.270 -0.024 0.000 0.430 6 c N -3.348 115.210 118.600 -0.070 0.000 2.435 6 c HA -0.067 4.478 4.570 -0.041 0.000 0.279 6 c C 2.481 176.554 174.090 -0.029 0.000 1.321 6 c CA 2.255 58.561 56.329 -0.038 0.000 1.752 6 c CB -2.239 40.264 42.510 -0.011 0.000 1.959 6 c HN -0.350 8.163 8.230 -0.045 -0.310 0.500 7 E N 0.987 121.185 120.200 -0.004 0.000 2.085 7 E HA -0.327 4.047 4.350 0.041 0.000 0.194 7 E C 1.820 178.462 176.600 0.070 0.000 0.994 7 E CA 2.453 58.888 56.400 0.058 0.000 0.801 7 E CB -0.714 29.040 29.700 0.091 0.000 0.743 7 E HN -0.605 7.961 8.360 -0.008 -0.211 0.453 8 L N -0.873 120.334 121.223 -0.027 0.000 2.056 8 L HA -0.272 3.829 4.340 -0.398 0.000 0.207 8 L C 1.504 178.234 176.870 -0.234 0.000 1.078 8 L CA 3.012 57.668 54.840 -0.308 0.000 0.749 8 L CB -0.661 41.033 42.059 -0.607 0.000 0.901 8 L HN -0.344 7.854 8.230 -0.053 0.000 0.433 9 A N -0.894 121.835 122.820 -0.152 0.000 1.883 9 A HA -0.376 3.902 4.320 -0.069 0.000 0.217 9 A C 2.218 179.773 177.584 -0.047 0.000 1.186 9 A CA 3.181 55.175 52.037 -0.073 0.000 0.624 9 A CB -0.764 18.222 19.000 -0.023 0.000 0.822 9 A HN -0.310 7.746 8.150 -0.156 0.000 0.444 10 R N -2.760 117.720 120.500 -0.033 0.000 2.092 10 R HA -0.315 4.019 4.340 -0.010 0.000 0.231 10 R C 2.596 178.880 176.300 -0.026 0.000 1.119 10 R CA 3.465 59.556 56.100 -0.016 0.000 0.970 10 R CB -0.039 30.261 30.300 -0.000 0.000 0.864 10 R HN -0.440 7.811 8.270 -0.033 0.000 0.440 11 T N 2.895 117.426 114.554 -0.038 0.000 2.746 11 T HA -0.300 4.045 4.350 -0.008 0.000 0.267 11 T C 1.705 176.349 174.700 -0.093 0.000 1.039 11 T CA 5.272 67.346 62.100 -0.043 0.000 1.142 11 T CB -0.384 68.467 68.868 -0.029 0.000 0.866 11 T HN -0.422 7.711 8.240 -0.041 0.083 0.444 12 L N -0.178 120.963 121.223 -0.137 0.000 2.093 12 L HA -0.381 3.854 4.340 -0.175 0.000 0.208 12 L C 1.328 178.134 176.870 -0.105 0.000 1.085 12 L CA 2.979 57.729 54.840 -0.149 0.000 0.755 12 L CB -0.514 41.456 42.059 -0.147 0.000 0.904 12 L HN 0.025 8.164 8.230 -0.152 0.000 0.435 13 K N -0.533 119.834 120.400 -0.055 0.000 2.057 13 K HA -0.350 3.962 4.320 -0.013 0.000 0.207 13 K C 2.903 179.487 176.600 -0.027 0.000 1.049 13 K CA 3.307 59.581 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 -0.381 7.839 8.250 -0.051 0.000 0.440 14 R N -1.436 119.046 120.500 -0.031 0.000 2.152 14 R HA -0.235 4.095 4.340 -0.016 0.000 0.232 14 R C 1.909 178.185 176.300 -0.040 0.000 1.117 14 R CA 2.623 58.708 56.100 -0.025 0.000 0.981 14 R CB -0.080 30.209 30.300 -0.018 0.000 0.870 14 R HN -0.437 7.814 8.270 -0.032 0.000 0.451 15 L N -3.724 117.458 121.223 -0.070 0.000 2.612 15 L HA 0.129 4.423 4.340 -0.077 0.000 0.230 15 L C -0.523 176.275 176.870 -0.121 0.000 1.140 15 L CA -0.275 54.507 54.840 -0.098 0.000 0.896 15 L CB -0.014 41.968 42.059 -0.129 0.000 1.065 15 L HN -0.615 7.428 8.230 -0.078 0.140 0.447 16 G N -1.518 107.233 108.800 -0.082 0.000 2.132 16 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.228 16 G HA3 -0.406 3.528 3.960 -0.044 0.000 0.228 16 G C 0.192 175.064 174.900 -0.046 0.000 1.000 16 G CA 0.639 45.712 45.100 -0.044 0.000 0.693 16 G HN -0.304 7.766 8.290 -0.065 0.181 0.515 17 M N -2.858 116.671 119.600 -0.119 0.000 2.506 17 M HA -0.112 4.258 4.480 -0.183 0.000 0.260 17 M C -0.470 175.920 176.300 0.149 0.000 1.104 17 M CA 0.520 55.714 55.300 -0.176 0.000 1.112 17 M CB -0.170 32.097 32.600 -0.555 0.000 1.401 17 M HN -0.672 7.541 8.290 -0.129 0.000 0.473 18 D N -1.352 119.128 120.400 0.133 0.000 2.348 18 D HA -0.167 4.617 4.640 0.240 0.000 0.259 18 D C 1.274 177.688 176.300 0.189 0.000 1.296 18 D CA 1.511 55.620 54.000 0.181 0.000 0.931 18 D CB -0.776 40.090 40.800 0.110 0.000 1.067 18 D HN -0.462 7.908 8.370 0.071 0.042 0.503 19 G N 5.505 114.443 108.800 0.229 0.000 2.159 19 G HA2 -0.416 3.655 3.960 0.116 0.000 0.256 19 G HA3 -0.416 3.610 3.960 0.110 0.000 0.256 19 G C -0.639 174.360 174.900 0.165 0.000 0.977 19 G CA -0.049 45.142 45.100 0.151 0.000 0.652 19 G HN 0.272 8.732 8.290 0.283 0.000 0.531 20 Y N 3.561 123.976 120.300 0.191 0.000 2.729 20 Y HA -0.327 4.283 4.550 0.100 0.000 0.331 20 Y C 0.724 176.707 175.900 0.139 0.000 1.208 20 Y CA 1.498 59.697 58.100 0.165 0.000 1.521 20 Y CB 0.504 39.076 38.460 0.187 0.000 1.233 20 Y HN -0.865 7.543 8.280 0.471 0.155 0.539 21 R N 5.053 125.225 120.500 -0.546 0.000 3.301 21 R HA -0.415 3.724 4.340 -0.334 0.000 0.249 21 R C -0.510 175.693 176.300 -0.162 0.000 0.964 21 R CA 1.035 56.920 56.100 -0.359 0.000 0.653 21 R CB -2.755 27.314 30.300 -0.384 0.000 1.043 21 R HN 0.707 8.525 8.270 -0.754 0.000 0.454 22 G N -5.748 102.990 108.800 -0.104 0.000 2.176 22 G HA2 -0.354 3.577 3.960 -0.049 0.000 0.253 22 G HA3 -0.354 3.555 3.960 -0.086 0.000 0.253 22 G C -0.481 174.378 174.900 -0.069 0.000 0.979 22 G CA -0.169 44.888 45.100 -0.071 0.000 0.641 22 G HN -0.180 8.026 8.290 -0.098 0.025 0.530 23 I N 3.008 123.540 120.570 -0.063 0.000 2.307 23 I HA 0.079 4.108 4.170 -0.235 0.000 0.289 23 I C -0.846 175.247 176.117 -0.040 0.000 1.021 23 I CA -1.269 59.911 61.300 -0.199 0.000 1.224 23 I CB 0.501 38.163 38.000 -0.564 0.000 1.376 23 I HN -0.470 7.577 8.210 0.001 0.164 0.470 24 S N 6.386 122.067 115.700 -0.031 0.000 2.576 24 S HA -0.040 4.499 4.470 0.114 0.000 0.272 24 S C 1.094 175.790 174.600 0.159 0.000 1.352 24 S CA -0.239 58.008 58.200 0.078 0.000 1.021 24 S CB 1.103 64.345 63.200 0.070 0.000 0.887 24 S HN 0.234 8.508 8.310 -0.061 0.000 0.542 25 L N 2.622 123.984 121.223 0.231 0.000 2.079 25 L HA -0.361 4.253 4.340 0.457 0.000 0.210 25 L C 1.908 178.923 176.870 0.241 0.000 1.081 25 L CA 3.888 58.902 54.840 0.290 0.000 0.752 25 L CB -0.530 41.637 42.059 0.181 0.000 0.896 25 L HN -0.226 8.296 8.230 0.187 -0.181 0.433 26 A N -3.297 119.632 122.820 0.183 0.000 1.969 26 A HA -0.385 4.072 4.320 0.229 0.000 0.218 26 A C 1.992 179.668 177.584 0.153 0.000 1.169 26 A CA 2.957 55.114 52.037 0.200 0.000 0.635 26 A CB -0.966 18.160 19.000 0.210 0.000 0.810 26 A HN 0.264 8.493 8.150 0.162 0.018 0.445 27 N N -1.104 117.660 118.700 0.105 0.000 2.120 27 N HA -0.278 4.569 4.740 0.178 0.000 0.188 27 N C 2.094 177.611 175.510 0.011 0.000 1.024 27 N CA 3.660 56.756 53.050 0.077 0.000 0.852 27 N CB -0.108 38.366 38.487 -0.023 0.000 1.003 27 N HN -0.702 7.733 8.380 0.090 0.000 0.424 28 W N 0.050 121.359 121.300 0.016 0.000 2.388 28 W HA -0.250 4.348 4.660 -0.104 0.000 0.294 28 W C 2.288 178.833 176.519 0.044 0.000 1.212 28 W CA 2.598 59.929 57.345 -0.022 0.000 1.271 28 W CB -0.039 29.406 29.460 -0.026 0.000 1.126 28 W HN -0.610 7.567 8.180 0.131 0.081 0.535 29 M N -1.059 118.693 119.600 0.252 0.000 2.086 29 M HA -0.407 4.190 4.480 0.196 0.000 0.261 29 M C 2.393 178.668 176.300 -0.042 0.000 1.067 29 M CA 2.699 58.091 55.300 0.153 0.000 1.116 29 M CB -1.154 31.550 32.600 0.175 0.000 1.348 29 M HN -0.030 8.417 8.290 0.261 0.000 0.407 30 c N 0.118 118.503 118.600 -0.358 0.000 2.413 30 c HA -0.327 3.524 4.570 -1.198 0.000 0.276 30 c C 1.977 176.047 174.090 -0.034 0.000 1.248 30 c CA 3.761 59.725 56.329 -0.608 0.000 1.742 30 c CB -1.767 40.461 42.510 -0.469 0.000 2.017 30 c HN -0.104 7.979 8.230 -0.244 0.000 0.481 31 L N 0.991 122.273 121.223 0.097 0.000 1.994 31 L HA -0.314 4.126 4.340 0.167 0.000 0.208 31 L C 1.399 178.328 176.870 0.100 0.000 1.071 31 L CA 3.355 58.264 54.840 0.117 0.000 0.745 31 L CB -0.341 41.694 42.059 -0.039 0.000 0.892 31 L HN -0.304 7.988 8.230 0.103 0.000 0.431 32 A N -1.945 120.970 122.820 0.158 0.000 1.933 32 A HA -0.261 4.223 4.320 0.029 -0.146 0.218 32 A C 2.179 179.709 177.584 -0.089 0.000 1.175 32 A CA 2.890 54.971 52.037 0.073 0.000 0.628 32 A CB -0.785 18.269 19.000 0.089 0.000 0.814 32 A HN -0.230 8.054 8.150 0.224 0.000 0.444 33 K N -1.047 119.223 120.400 -0.217 0.000 2.009 33 K HA -0.255 3.257 4.320 -1.346 0.000 0.210 33 K C 2.493 178.738 176.600 -0.591 0.000 1.049 33 K CA 3.088 58.913 56.287 -0.769 0.000 0.929 33 K CB -0.219 31.866 32.500 -0.691 0.000 0.714 33 K HN -0.205 7.997 8.250 -0.053 0.016 0.440 34 W N -3.033 118.168 121.300 -0.164 0.000 2.523 34 W HA -0.115 4.488 4.660 -0.094 0.000 0.278 34 W C 2.082 178.570 176.519 -0.053 0.000 1.236 34 W CA 1.834 59.124 57.345 -0.093 0.000 1.306 34 W CB 0.318 29.739 29.460 -0.064 0.000 1.101 34 W HN -0.507 7.646 8.180 -0.045 0.000 0.577 35 E N -2.579 117.708 120.200 0.144 0.000 2.047 35 E HA -0.204 4.242 4.350 0.161 0.000 0.191 35 E C 1.315 177.948 176.600 0.054 0.000 0.987 35 E CA 2.286 58.755 56.400 0.116 0.000 0.799 35 E CB 0.340 30.103 29.700 0.106 0.000 0.752 35 E HN -0.315 8.118 8.360 0.122 0.000 0.449 36 S N -4.892 110.790 115.700 -0.030 0.000 2.817 36 S HA 0.128 4.591 4.470 -0.012 0.000 0.262 36 S C 0.509 175.044 174.600 -0.108 0.000 1.051 36 S CA -0.383 57.792 58.200 -0.042 0.000 1.185 36 S CB 1.993 65.181 63.200 -0.021 0.000 1.152 36 S HN -0.461 7.804 8.310 -0.074 0.000 0.653 37 G N 2.648 111.294 108.800 -0.258 0.000 2.249 37 G HA2 -0.342 3.330 3.960 -0.624 0.000 0.273 37 G HA3 -0.342 3.465 3.960 -0.255 0.000 0.273 37 G C -0.272 174.484 174.900 -0.241 0.000 1.036 37 G CA 0.854 45.725 45.100 -0.381 0.000 0.824 37 G HN -0.336 7.686 8.290 -0.293 0.092 0.504 38 Y N -8.108 112.148 120.300 -0.073 0.000 4.032 38 Y HA -0.526 3.949 4.550 -0.125 0.000 0.230 38 Y C -1.706 174.215 175.900 0.035 0.000 1.202 38 Y CA 0.235 58.306 58.100 -0.048 0.000 1.878 38 Y CB -3.372 35.093 38.460 0.009 0.000 1.586 38 Y HN -0.543 7.581 8.280 -0.222 0.022 0.673 39 N N -0.477 118.288 118.700 0.109 0.000 2.446 39 N HA 0.502 5.495 4.740 0.124 -0.179 0.265 39 N C 1.120 176.671 175.510 0.068 0.000 0.975 39 N CA -2.063 51.042 53.050 0.091 0.000 0.928 39 N CB 1.990 40.503 38.487 0.044 0.000 1.160 39 N HN -0.910 7.497 8.380 0.046 0.000 0.495 40 T N 5.111 119.724 114.554 0.097 0.000 2.995 40 T HA -0.170 4.208 4.350 0.047 0.000 0.269 40 T C 0.993 175.738 174.700 0.076 0.000 1.091 40 T CA 2.418 64.566 62.100 0.079 0.000 1.128 40 T CB 0.372 69.310 68.868 0.116 0.000 0.891 40 T HN 0.557 8.872 8.240 0.124 0.000 0.492 41 R N 0.031 120.570 120.500 0.065 0.000 2.317 41 R HA 0.112 4.502 4.340 0.083 0.000 0.208 41 R C -0.524 175.816 176.300 0.066 0.000 0.914 41 R CA -0.944 55.196 56.100 0.067 0.000 1.060 41 R CB -0.079 30.249 30.300 0.048 0.000 1.015 41 R HN -0.715 7.796 8.270 0.058 -0.206 0.498 42 A N 2.166 125.020 122.820 0.056 0.000 2.546 42 A HA -0.088 4.251 4.320 0.031 0.000 0.243 42 A C -1.305 176.297 177.584 0.029 0.000 1.063 42 A CA 1.181 53.241 52.037 0.039 0.000 0.757 42 A CB 0.496 19.517 19.000 0.034 0.000 0.991 42 A HN -0.578 7.550 8.150 0.055 0.055 0.503 43 T N -0.704 113.842 114.554 -0.013 0.000 2.893 43 T HA 0.788 5.227 4.350 -0.168 -0.190 0.291 43 T C -0.671 173.986 174.700 -0.071 0.000 1.028 43 T CA -2.499 59.531 62.100 -0.118 0.000 0.995 43 T CB 3.071 71.828 68.868 -0.186 0.000 1.051 43 T HN -0.149 8.091 8.240 0.000 0.000 0.470 44 N N 3.802 122.446 118.700 -0.092 0.000 2.461 44 N HA 0.257 5.010 4.740 0.021 0.000 0.284 44 N C -1.982 173.533 175.510 0.009 0.000 1.049 44 N CA -0.174 52.870 53.050 -0.010 0.000 0.889 44 N CB 3.791 42.286 38.487 0.014 0.000 1.365 44 N HN 0.263 8.542 8.380 -0.168 0.000 0.499 45 Y N 5.774 126.041 120.300 -0.055 0.000 2.335 45 Y HA -0.006 4.517 4.550 -0.046 0.000 0.331 45 Y C -0.682 175.216 175.900 -0.003 0.000 1.094 45 Y CA 0.238 58.319 58.100 -0.033 0.000 1.253 45 Y CB 0.856 39.306 38.460 -0.018 0.000 1.203 45 Y HN 0.435 8.818 8.280 0.173 0.000 0.508 46 N N 8.535 126.818 118.700 -0.695 0.000 2.589 46 N HA 0.157 4.697 4.740 -0.332 0.000 0.232 46 N C -1.060 173.939 175.510 -0.851 0.000 1.015 46 N CA -0.672 52.059 53.050 -0.533 0.000 0.931 46 N CB -0.050 38.274 38.487 -0.272 0.000 1.150 46 N HN 0.243 8.197 8.380 -0.710 0.000 0.512 47 A N 3.027 125.472 122.820 -0.625 0.000 1.978 47 A HA -0.239 3.855 4.320 -0.378 0.000 0.220 47 A C 0.493 177.985 177.584 -0.154 0.000 1.170 47 A CA 2.281 54.137 52.037 -0.302 0.000 0.636 47 A CB -0.499 18.521 19.000 0.034 0.000 0.810 47 A HN 0.014 7.923 8.150 -0.402 0.000 0.448 48 G N -2.975 105.739 108.800 -0.143 0.000 2.446 48 G HA2 -0.293 3.643 3.960 -0.041 0.000 0.217 48 G HA3 -0.293 3.627 3.960 -0.066 0.000 0.217 48 G C 0.270 175.133 174.900 -0.062 0.000 1.168 48 G CA 1.535 46.591 45.100 -0.072 0.000 0.771 48 G HN -0.124 8.030 8.290 -0.169 0.034 0.551 49 D N -1.662 118.680 120.400 -0.096 0.000 2.503 49 D HA 0.097 4.721 4.640 -0.026 0.000 0.218 49 D C -0.469 175.806 176.300 -0.042 0.000 1.183 49 D CA -0.779 53.190 54.000 -0.051 0.000 0.827 49 D CB 0.760 41.540 40.800 -0.034 0.000 1.034 49 D HN -0.742 7.538 8.370 -0.150 0.000 0.510 50 R N -5.595 114.847 120.500 -0.095 0.000 3.951 50 R HA -0.492 3.870 4.340 0.036 0.000 0.352 50 R C -1.346 175.003 176.300 0.082 0.000 1.178 50 R CA 1.405 57.529 56.100 0.040 0.000 0.949 50 R CB -2.372 28.012 30.300 0.139 0.000 1.452 50 R HN -0.006 8.153 8.270 -0.185 0.000 0.540 51 S N -1.977 113.700 115.700 -0.038 0.000 2.730 51 S HA 0.559 5.108 4.470 0.131 0.000 0.284 51 S C -0.528 174.096 174.600 0.040 0.000 1.153 51 S CA -1.013 57.221 58.200 0.056 0.000 0.995 51 S CB 2.530 65.760 63.200 0.049 0.000 1.058 51 S HN -0.598 7.836 8.310 -0.118 -0.194 0.552 52 T N 1.833 116.470 114.554 0.139 0.000 2.909 52 T HA 0.517 5.025 4.350 -0.007 -0.162 0.299 52 T C -1.497 173.201 174.700 -0.003 0.000 1.073 52 T CA 0.065 62.182 62.100 0.027 0.000 0.999 52 T CB 3.768 72.616 68.868 -0.033 0.000 1.098 52 T HN -0.018 8.349 8.240 0.212 0.000 0.477 53 D N 3.207 123.545 120.400 -0.104 0.000 2.163 53 D HA 0.462 5.394 4.640 0.189 -0.178 0.248 53 D C -1.184 175.004 176.300 -0.186 0.000 1.035 53 D CA -0.815 53.195 54.000 0.018 0.000 0.872 53 D CB 2.635 43.492 40.800 0.094 0.000 1.183 53 D HN 0.412 8.712 8.370 -0.118 0.000 0.445 54 Y N 0.159 120.566 120.300 0.178 0.000 2.391 54 Y HA 0.173 4.911 4.550 0.130 -0.110 0.341 54 Y C 0.300 176.289 175.900 0.148 0.000 0.965 54 Y CA -0.908 57.282 58.100 0.149 0.000 1.067 54 Y CB 3.355 41.901 38.460 0.144 0.000 1.199 54 Y HN -0.031 8.549 8.280 0.376 -0.075 0.450 55 G N 5.046 113.980 108.800 0.223 0.000 2.642 55 G HA2 -0.443 3.795 3.960 0.122 0.000 0.231 55 G HA3 -0.443 3.801 3.960 0.169 -0.183 0.231 55 G C 0.013 174.957 174.900 0.073 0.000 1.338 55 G CA 0.173 45.363 45.100 0.150 0.000 0.883 55 G HN 0.719 9.116 8.290 0.177 0.000 0.570 56 I N 1.109 121.647 120.570 -0.053 0.000 2.394 56 I HA -0.223 4.022 4.170 -0.124 -0.149 0.251 56 I C 0.265 176.215 176.117 -0.278 0.000 1.136 56 I CA 1.947 63.104 61.300 -0.239 0.000 1.425 56 I CB 0.437 38.153 38.000 -0.473 0.000 1.079 56 I HN 0.479 8.656 8.210 -0.055 0.000 0.425 57 F N -4.998 114.979 119.950 0.044 0.000 2.695 57 F HA 0.034 4.498 4.527 -0.105 0.000 0.303 57 F C -1.438 174.466 175.800 0.174 0.000 1.091 57 F CA -1.530 56.468 58.000 -0.002 0.000 1.300 57 F CB -0.065 38.921 39.000 -0.023 0.000 1.071 57 F HN -0.303 7.996 8.300 0.040 0.025 0.578 58 Q N -4.177 115.828 119.800 0.341 0.000 2.453 58 Q HA -0.416 4.096 4.340 0.275 -0.007 0.330 58 Q C -0.804 175.476 176.000 0.466 0.000 1.417 58 Q CA 1.065 57.070 55.803 0.337 0.000 0.902 58 Q CB -2.622 26.275 28.738 0.266 0.000 1.154 58 Q HN -0.480 7.760 8.270 0.256 0.184 0.395 59 I N -1.159 119.699 120.570 0.480 0.000 2.441 59 I HA -0.109 4.323 4.170 0.436 0.000 0.287 59 I C -0.454 175.936 176.117 0.455 0.000 1.049 59 I CA -0.093 61.476 61.300 0.449 0.000 1.381 59 I CB 0.937 39.165 38.000 0.380 0.000 1.409 59 I HN -0.642 7.840 8.210 0.453 0.000 0.523 60 N N 6.525 125.501 118.700 0.461 0.000 2.518 60 N HA 0.185 5.392 4.740 0.367 -0.247 0.283 60 N C 1.295 177.042 175.510 0.395 0.000 1.119 60 N CA -0.102 53.190 53.050 0.404 0.000 0.983 60 N CB 1.772 40.444 38.487 0.309 0.000 1.139 60 N HN 0.182 8.851 8.380 0.481 0.000 0.465 61 S N 6.170 122.074 115.700 0.339 0.000 2.515 61 S HA -0.148 4.569 4.470 0.225 -0.112 0.231 61 S C 0.987 175.652 174.600 0.108 0.000 0.987 61 S CA 2.817 61.165 58.200 0.246 0.000 0.936 61 S CB 0.036 63.427 63.200 0.318 0.000 0.766 61 S HN 0.332 8.852 8.310 0.350 0.000 0.528 62 R N 0.445 120.996 120.500 0.084 0.000 2.115 62 R HA -0.239 4.103 4.340 0.004 0.000 0.226 62 R C 0.658 176.896 176.300 -0.104 0.000 1.100 62 R CA 3.177 59.280 56.100 0.005 0.000 0.980 62 R CB 0.469 30.783 30.300 0.023 0.000 0.875 62 R HN -0.322 8.285 8.270 0.126 -0.262 0.445 63 Y N -3.042 117.040 120.300 -0.363 0.000 2.526 63 Y HA 0.094 4.333 4.550 -0.519 0.000 0.265 63 Y C -0.043 175.395 175.900 -0.770 0.000 1.092 63 Y CA 2.204 59.860 58.100 -0.739 0.000 1.277 63 Y CB 2.557 40.305 38.460 -1.187 0.000 1.228 63 Y HN -0.842 7.361 8.280 -0.128 0.000 0.507 64 W N -3.361 117.989 121.300 0.084 0.000 2.777 64 W HA 0.186 4.878 4.660 0.053 0.000 0.260 64 W C -1.107 175.405 176.519 -0.012 0.000 1.194 64 W CA 1.410 58.789 57.345 0.057 0.000 1.447 64 W CB 2.610 32.124 29.460 0.090 0.000 1.009 64 W HN -0.603 7.537 8.180 -0.067 0.000 0.613 65 c N -6.608 112.081 118.600 0.147 0.000 2.994 65 c HA 0.780 5.668 4.570 0.030 -0.300 0.304 65 c C -1.876 172.202 174.090 -0.020 0.000 1.273 65 c CA -3.050 53.304 56.329 0.041 0.000 1.537 65 c CB 3.011 45.526 42.510 0.008 0.000 2.001 65 c HN -0.739 7.583 8.230 0.153 0.000 0.471 66 N N 0.657 119.329 118.700 -0.047 0.000 2.419 66 N HA 0.188 4.909 4.740 -0.033 0.000 0.264 66 N C -0.474 174.994 175.510 -0.069 0.000 1.031 66 N CA -0.513 52.510 53.050 -0.045 0.000 0.951 66 N CB 2.267 40.735 38.487 -0.032 0.000 1.101 66 N HN -0.024 8.331 8.380 -0.042 0.000 0.488 67 D N 6.181 126.563 120.400 -0.029 0.000 2.469 67 D HA 0.127 4.744 4.640 -0.038 0.000 0.213 67 D C 0.367 176.687 176.300 0.034 0.000 1.135 67 D CA -1.566 52.433 54.000 -0.001 0.000 0.834 67 D CB 0.196 41.039 40.800 0.072 0.000 1.009 67 D HN 0.389 8.759 8.370 0.001 0.000 0.507 68 G N 1.232 110.046 108.800 0.022 0.000 2.328 68 G HA2 -0.306 3.662 3.960 0.012 0.000 0.256 68 G HA3 -0.306 3.667 3.960 0.021 0.000 0.256 68 G C 0.273 175.195 174.900 0.036 0.000 1.014 68 G CA 1.336 46.449 45.100 0.022 0.000 0.620 68 G HN -0.353 8.175 8.290 0.012 -0.231 0.530 69 K N -1.088 119.349 120.400 0.062 0.000 2.413 69 K HA 0.218 4.571 4.320 0.054 0.000 0.204 69 K C -0.331 176.325 176.600 0.093 0.000 1.041 69 K CA -0.644 55.686 56.287 0.072 0.000 1.082 69 K CB 1.349 33.897 32.500 0.081 0.000 0.871 69 K HN -0.526 7.895 8.250 0.075 -0.126 0.535 70 T N 4.459 119.066 114.554 0.087 0.000 2.743 70 T HA 0.450 4.864 4.350 0.106 0.000 0.292 70 T C -2.119 172.609 174.700 0.047 0.000 0.972 70 T CA -2.207 59.945 62.100 0.086 0.000 0.967 70 T CB 0.779 69.704 68.868 0.095 0.000 0.926 70 T HN -0.737 7.623 8.240 0.075 -0.075 0.459 71 P HA 0.019 4.451 4.420 0.020 0.000 0.271 71 P C 0.635 177.940 177.300 0.008 0.000 1.220 71 P CA -0.104 63.011 63.100 0.024 0.000 0.768 71 P CB 0.663 32.380 31.700 0.028 0.000 0.848 72 G N 2.003 110.800 108.800 -0.005 0.000 2.155 72 G HA2 -0.390 3.557 3.960 -0.022 0.000 0.257 72 G HA3 -0.390 3.562 3.960 -0.015 0.000 0.257 72 G C -0.747 174.128 174.900 -0.041 0.000 0.983 72 G CA -0.046 45.043 45.100 -0.020 0.000 0.676 72 G HN 0.440 8.728 8.290 -0.004 0.000 0.528 73 A N -0.995 121.799 122.820 -0.043 0.000 2.332 73 A HA 0.143 4.535 4.320 -0.083 -0.122 0.258 73 A C -0.254 177.248 177.584 -0.136 0.000 1.087 73 A CA -0.561 51.431 52.037 -0.077 0.000 0.802 73 A CB 1.756 20.731 19.000 -0.042 0.000 1.042 73 A HN -0.743 7.353 8.150 -0.028 0.037 0.489 74 V N -2.471 117.296 119.914 -0.245 0.000 3.182 74 V HA 0.361 4.347 4.120 -0.223 0.000 0.311 74 V C -1.427 174.467 176.094 -0.334 0.000 1.221 74 V CA -2.652 59.455 62.300 -0.322 0.000 1.060 74 V CB 2.805 34.336 31.823 -0.486 0.000 1.164 74 V HN -0.003 8.021 8.190 -0.276 0.000 0.466 75 N N -0.878 117.643 118.700 -0.298 0.000 2.726 75 N HA 0.125 4.781 4.740 -0.142 0.000 0.253 75 N C -0.294 175.139 175.510 -0.127 0.000 1.530 75 N CA -0.546 52.406 53.050 -0.163 0.000 0.772 75 N CB -0.289 38.155 38.487 -0.071 0.000 1.220 75 N HN 0.069 8.265 8.380 -0.308 0.000 0.508 76 A N 1.153 123.854 122.820 -0.198 0.000 2.015 76 A HA -0.141 4.135 4.320 -0.073 0.000 0.219 76 A C 0.598 178.212 177.584 0.049 0.000 1.163 76 A CA 2.653 54.659 52.037 -0.053 0.000 0.646 76 A CB 0.191 19.189 19.000 -0.004 0.000 0.806 76 A HN 0.320 8.279 8.150 -0.319 0.000 0.448 77 c N -3.966 114.664 118.600 0.050 0.000 2.539 77 c HA -0.109 4.303 4.570 -0.264 0.000 0.271 77 c C 0.117 173.864 174.090 -0.572 0.000 1.412 77 c CA -0.145 56.070 56.329 -0.189 0.000 1.729 77 c CB -2.330 40.177 42.510 -0.005 0.000 1.739 77 c HN -0.351 7.937 8.230 0.132 0.022 0.570 78 H N -3.493 115.605 119.070 0.047 0.000 2.496 78 H HA -0.471 4.206 4.556 -0.004 -0.123 0.323 78 H C -1.829 173.508 175.328 0.015 0.000 1.054 78 H CA 0.873 56.929 56.048 0.014 0.000 1.095 78 H CB -3.576 26.191 29.762 0.009 0.000 1.595 78 H HN -0.122 7.961 8.280 -0.041 0.172 0.388 79 L N -0.890 120.363 121.223 0.051 0.000 2.393 79 L HA 0.326 4.701 4.340 0.059 0.000 0.260 79 L C -0.607 176.262 176.870 -0.002 0.000 1.002 79 L CA -2.107 52.752 54.840 0.032 0.000 0.818 79 L CB 4.340 46.403 42.059 0.007 0.000 1.369 79 L HN -0.376 8.134 8.230 0.026 -0.265 0.412 80 S N 0.503 116.194 115.700 -0.015 0.000 2.560 80 S HA 0.117 4.705 4.470 -0.060 -0.154 0.284 80 S C 1.760 176.289 174.600 -0.118 0.000 1.327 80 S CA 0.083 58.250 58.200 -0.056 0.000 1.055 80 S CB 0.521 63.697 63.200 -0.040 0.000 0.868 80 S HN 0.194 8.504 8.310 0.001 0.000 0.506 81 c N 7.618 126.072 118.600 -0.243 0.000 2.419 81 c HA -0.290 4.053 4.570 -0.378 0.000 0.283 81 c C 2.273 176.151 174.090 -0.353 0.000 1.373 81 c CA 2.637 58.663 56.329 -0.505 0.000 1.781 81 c CB -2.431 39.337 42.510 -1.236 0.000 1.886 81 c HN 0.590 8.683 8.230 -0.229 0.000 0.520 82 S N 1.121 116.715 115.700 -0.176 0.000 2.387 82 S HA -0.320 4.143 4.470 -0.012 0.000 0.230 82 S C 1.372 175.966 174.600 -0.010 0.000 1.035 82 S CA 3.273 61.445 58.200 -0.046 0.000 1.014 82 S CB -0.281 62.910 63.200 -0.016 0.000 0.836 82 S HN -0.323 7.854 8.310 -0.167 0.034 0.466 83 A N 0.058 122.865 122.820 -0.021 0.000 2.070 83 A HA -0.178 4.152 4.320 0.016 0.000 0.220 83 A C 1.409 179.013 177.584 0.032 0.000 1.159 83 A CA 2.232 54.274 52.037 0.009 0.000 0.656 83 A CB -0.452 18.552 19.000 0.007 0.000 0.800 83 A HN -0.321 7.672 8.150 -0.044 0.131 0.453 84 L N -4.528 116.718 121.223 0.038 0.000 2.629 84 L HA 0.001 4.398 4.340 0.095 0.000 0.230 84 L C -0.868 176.083 176.870 0.134 0.000 1.151 84 L CA 0.004 54.903 54.840 0.099 0.000 0.924 84 L CB -0.492 41.651 42.059 0.141 0.000 1.137 84 L HN -0.553 7.510 8.230 -0.001 0.166 0.457 85 L N -4.547 116.742 121.223 0.109 0.000 3.069 85 L HA 0.525 5.167 4.340 0.126 -0.226 0.271 85 L C -0.110 176.806 176.870 0.077 0.000 1.201 85 L CA -1.601 53.308 54.840 0.116 0.000 1.015 85 L CB 0.177 42.322 42.059 0.143 0.000 1.371 85 L HN -0.813 7.285 8.230 0.081 0.181 0.574 86 Q N 0.171 120.009 119.800 0.063 0.000 2.354 86 Q HA -0.034 4.330 4.340 0.041 0.000 0.244 86 Q C -0.049 175.985 176.000 0.057 0.000 0.969 86 Q CA 0.112 55.944 55.803 0.049 0.000 0.885 86 Q CB 0.767 29.530 28.738 0.041 0.000 1.241 86 Q HN -0.921 7.387 8.270 0.065 0.000 0.461 87 D N -0.381 120.041 120.400 0.037 0.000 2.144 87 D HA -0.238 4.425 4.640 0.039 0.000 0.200 87 D C 0.433 176.779 176.300 0.078 0.000 0.978 87 D CA 2.343 56.360 54.000 0.029 0.000 0.833 87 D CB 0.291 41.072 40.800 -0.032 0.000 0.961 87 D HN 0.075 8.459 8.370 0.024 0.000 0.470 88 N N -0.313 118.422 118.700 0.059 0.000 2.442 88 N HA -0.101 4.699 4.740 0.100 0.000 0.265 88 N C 0.443 175.996 175.510 0.071 0.000 1.138 88 N CA 0.218 53.311 53.050 0.072 0.000 0.956 88 N CB 0.446 38.956 38.487 0.038 0.000 1.067 88 N HN -0.356 8.047 8.380 0.038 0.000 0.474 89 I N -0.898 119.719 120.570 0.079 0.000 3.861 89 I HA 0.307 4.497 4.170 0.034 0.000 0.329 89 I C 0.042 176.158 176.117 -0.000 0.000 1.321 89 I CA -0.469 60.845 61.300 0.024 0.000 1.126 89 I CB -0.831 37.132 38.000 -0.061 0.000 1.018 89 I HN 0.311 8.585 8.210 0.106 0.000 0.407 90 A N 3.021 125.842 122.820 0.001 0.000 1.883 90 A HA -0.443 3.852 4.320 -0.041 0.000 0.217 90 A C 1.437 179.009 177.584 -0.021 0.000 1.186 90 A CA 3.980 56.004 52.037 -0.020 0.000 0.624 90 A CB -1.044 17.948 19.000 -0.013 0.000 0.822 90 A HN 0.216 8.625 8.150 0.014 -0.250 0.444 91 D N -1.442 118.959 120.400 0.002 0.000 2.144 91 D HA -0.309 4.327 4.640 -0.006 0.000 0.199 91 D C 1.954 178.264 176.300 0.016 0.000 0.984 91 D CA 3.418 57.421 54.000 0.006 0.000 0.834 91 D CB -0.801 40.011 40.800 0.019 0.000 0.955 91 D HN 0.346 8.722 8.370 0.010 0.000 0.465 92 A N 0.031 122.882 122.820 0.052 0.000 1.902 92 A HA -0.198 4.206 4.320 0.139 0.000 0.217 92 A C 2.177 179.834 177.584 0.123 0.000 1.181 92 A CA 2.840 54.956 52.037 0.131 0.000 0.623 92 A CB -0.719 18.374 19.000 0.155 0.000 0.818 92 A HN -0.042 8.135 8.150 0.045 0.000 0.443 93 V N -0.275 119.663 119.914 0.039 0.000 2.343 93 V HA -0.517 3.503 4.120 -0.167 0.000 0.247 93 V C 1.556 177.502 176.094 -0.247 0.000 1.051 93 V CA 4.586 66.805 62.300 -0.135 0.000 1.036 93 V CB -0.328 31.388 31.823 -0.178 0.000 0.654 93 V HN -0.077 8.130 8.190 0.029 0.000 0.451 94 A N -0.635 122.089 122.820 -0.161 0.000 1.908 94 A HA -0.430 3.759 4.320 -0.218 0.000 0.218 94 A C 1.231 178.724 177.584 -0.152 0.000 1.181 94 A CA 3.614 55.553 52.037 -0.163 0.000 0.627 94 A CB -1.055 17.891 19.000 -0.090 0.000 0.818 94 A HN -0.053 8.030 8.150 -0.111 0.000 0.445 95 c N -1.513 117.027 118.600 -0.101 0.000 2.446 95 c HA -0.247 4.276 4.570 -0.079 0.000 0.277 95 c C 1.647 175.653 174.090 -0.141 0.000 1.275 95 c CA 1.689 57.971 56.329 -0.077 0.000 1.727 95 c CB -2.664 39.850 42.510 0.007 0.000 2.010 95 c HN -0.222 7.967 8.230 -0.070 0.000 0.486 96 A N 0.655 123.374 122.820 -0.169 0.000 1.940 96 A HA -0.456 3.844 4.320 -0.034 0.000 0.219 96 A C 1.842 179.336 177.584 -0.151 0.000 1.176 96 A CA 3.493 55.409 52.037 -0.203 0.000 0.631 96 A CB -0.761 17.825 19.000 -0.689 0.000 0.814 96 A HN 0.359 8.420 8.150 -0.148 0.000 0.446 97 K N -2.589 117.633 120.400 -0.297 0.000 2.097 97 K HA -0.368 3.868 4.320 -0.140 0.000 0.206 97 K C 2.315 178.915 176.600 0.000 0.000 1.049 97 K CA 3.135 59.263 56.287 -0.265 0.000 0.933 97 K CB -0.113 31.949 32.500 -0.730 0.000 0.717 97 K HN -0.153 7.877 8.250 -0.367 0.000 0.442 98 R N -0.634 119.825 120.500 -0.067 0.000 2.083 98 R HA -0.279 4.106 4.340 0.075 0.000 0.237 98 R C 2.925 179.174 176.300 -0.086 0.000 1.137 98 R CA 2.334 58.436 56.100 0.003 0.000 0.951 98 R CB -0.924 29.397 30.300 0.035 0.000 0.851 98 R HN -0.660 7.463 8.270 -0.121 0.075 0.434 99 V N -0.473 119.179 119.914 -0.436 0.000 2.252 99 V HA -0.409 2.803 4.120 -1.514 0.000 0.249 99 V C 1.847 177.734 176.094 -0.346 0.000 1.056 99 V CA 4.828 66.578 62.300 -0.916 0.000 1.022 99 V CB -0.045 31.031 31.823 -1.246 0.000 0.641 99 V HN -0.161 7.784 8.190 -0.409 0.000 0.445 100 V N -6.713 113.151 119.914 -0.084 0.000 3.573 100 V HA -0.056 4.019 4.120 -0.074 0.000 0.270 100 V C 0.220 176.347 176.094 0.055 0.000 1.221 100 V CA 0.885 63.198 62.300 0.022 0.000 1.163 100 V CB -0.810 31.114 31.823 0.167 0.000 0.847 100 V HN -0.676 7.507 8.190 -0.012 0.000 0.468 101 R N -1.623 118.930 120.500 0.088 0.000 2.276 101 R HA -0.115 4.259 4.340 0.056 0.000 0.203 101 R C 0.341 176.673 176.300 0.053 0.000 1.017 101 R CA 1.035 57.183 56.100 0.081 0.000 1.010 101 R CB -0.251 30.126 30.300 0.128 0.000 0.900 101 R HN -0.791 7.370 8.270 0.089 0.162 0.469 102 D N 0.143 120.571 120.400 0.046 0.000 2.354 102 D HA 0.358 5.026 4.640 0.046 0.000 0.247 102 D C -0.784 175.507 176.300 -0.015 0.000 1.138 102 D CA -1.616 52.406 54.000 0.036 0.000 0.958 102 D CB 0.178 41.025 40.800 0.079 0.000 1.144 102 D HN -0.836 7.511 8.370 0.034 0.043 0.458 103 P HA -0.282 4.119 4.420 -0.032 0.000 0.216 103 P C 0.638 177.907 177.300 -0.052 0.000 1.154 103 P CA 2.179 65.258 63.100 -0.034 0.000 0.865 103 P CB 0.298 31.980 31.700 -0.029 0.000 0.789 104 Q N -3.619 116.144 119.800 -0.063 0.000 2.291 104 Q HA -0.167 4.138 4.340 -0.059 0.000 0.205 104 Q C 1.195 177.125 176.000 -0.118 0.000 0.970 104 Q CA 0.733 56.491 55.803 -0.076 0.000 0.876 104 Q CB 0.039 28.730 28.738 -0.078 0.000 0.935 104 Q HN 0.043 8.277 8.270 -0.061 0.000 0.455 105 G N -0.905 107.819 108.800 -0.127 0.000 2.614 105 G HA2 -0.450 3.577 3.960 -0.131 0.000 0.303 105 G HA3 -0.450 3.395 3.960 -0.191 0.000 0.303 105 G C 0.189 174.951 174.900 -0.230 0.000 1.270 105 G CA 1.044 46.042 45.100 -0.170 0.000 0.988 105 G HN -0.378 7.799 8.290 -0.102 0.052 0.551 106 I N 4.605 124.933 120.570 -0.404 0.000 2.916 106 I HA -0.314 3.769 4.170 -0.144 0.000 0.267 106 I C 1.013 176.894 176.117 -0.394 0.000 1.263 106 I CA 1.294 62.276 61.300 -0.530 0.000 1.471 106 I CB -0.142 37.103 38.000 -1.258 0.000 1.089 106 I HN 0.238 8.166 8.210 -0.471 0.000 0.468 107 R N -0.660 119.665 120.500 -0.293 0.000 2.293 107 R HA -0.324 4.148 4.340 0.220 0.000 0.219 107 R C 1.404 177.736 176.300 0.054 0.000 1.091 107 R CA 2.520 58.636 56.100 0.026 0.000 1.004 107 R CB -0.895 29.438 30.300 0.055 0.000 0.865 107 R HN -0.551 7.472 8.270 -0.332 0.048 0.469 108 A N -0.247 122.526 122.820 -0.078 0.000 1.986 108 A HA -0.191 4.049 4.320 -0.133 0.000 0.220 108 A C 0.254 177.758 177.584 -0.134 0.000 1.171 108 A CA 1.864 53.777 52.037 -0.207 0.000 0.640 108 A CB -0.272 18.409 19.000 -0.531 0.000 0.811 108 A HN -0.475 7.535 8.150 -0.131 0.061 0.451 109 W N -2.237 119.075 121.300 0.020 0.000 2.332 109 W HA 0.099 4.813 4.660 0.089 0.000 0.306 109 W C 0.219 176.823 176.519 0.142 0.000 1.149 109 W CA -0.086 57.312 57.345 0.090 0.000 1.271 109 W CB 0.234 29.757 29.460 0.106 0.000 1.243 109 W HN -0.761 7.631 8.180 0.393 0.025 0.459 110 V N 6.436 126.521 119.914 0.286 0.000 2.469 110 V HA -0.475 3.758 4.120 0.189 0.000 0.251 110 V C 1.254 177.452 176.094 0.173 0.000 1.064 110 V CA 3.929 66.345 62.300 0.194 0.000 1.066 110 V CB -0.238 31.653 31.823 0.114 0.000 0.667 110 V HN 0.709 9.046 8.190 0.244 0.000 0.461 111 A N -0.767 122.178 122.820 0.209 0.000 1.978 111 A HA -0.275 4.064 4.320 0.032 0.000 0.220 111 A C 1.546 179.176 177.584 0.077 0.000 1.170 111 A CA 2.898 55.006 52.037 0.118 0.000 0.636 111 A CB -0.910 18.197 19.000 0.179 0.000 0.810 111 A HN -0.001 8.293 8.150 0.269 0.019 0.448 112 W N -1.350 119.973 121.300 0.039 0.000 2.358 112 W HA -0.338 4.287 4.660 -0.058 0.000 0.303 112 W C 1.381 177.869 176.519 -0.051 0.000 1.208 112 W CA 4.028 61.359 57.345 -0.022 0.000 1.274 112 W CB 0.075 29.534 29.460 -0.001 0.000 1.138 112 W HN -0.627 7.802 8.180 0.440 0.015 0.515 113 R N -3.020 117.530 120.500 0.085 0.000 2.081 113 R HA -0.363 3.977 4.340 -0.257 -0.154 0.235 113 R C 2.072 178.214 176.300 -0.262 0.000 1.131 113 R CA 3.301 59.335 56.100 -0.110 0.000 0.960 113 R CB -0.486 29.859 30.300 0.075 0.000 0.856 113 R HN -0.838 7.612 8.270 0.299 0.000 0.436 114 N N -2.696 115.882 118.700 -0.203 0.000 2.142 114 N HA -0.113 4.501 4.740 -0.209 0.000 0.186 114 N C 1.550 176.828 175.510 -0.388 0.000 1.023 114 N CA 2.691 55.592 53.050 -0.248 0.000 0.852 114 N CB 0.218 38.583 38.487 -0.202 0.000 0.998 114 N HN -0.308 7.981 8.380 -0.126 0.015 0.424 115 R N -3.303 116.890 120.500 -0.511 0.000 2.419 115 R HA 0.383 4.309 4.340 -0.689 0.000 0.235 115 R C 0.724 176.703 176.300 -0.535 0.000 0.899 115 R CA 0.511 56.174 56.100 -0.729 0.000 1.048 115 R CB 0.633 30.102 30.300 -1.386 0.000 1.182 115 R HN -0.116 7.876 8.270 -0.464 0.000 0.544 116 c N -3.229 115.005 118.600 -0.609 0.000 3.060 116 c HA 0.241 4.607 4.570 -0.341 0.000 0.548 116 c C -0.647 172.962 174.090 -0.801 0.000 1.317 116 c CA 0.071 56.017 56.329 -0.639 0.000 2.592 116 c CB 2.069 44.076 42.510 -0.838 0.000 3.519 116 c HN -0.131 7.680 8.230 -0.697 0.000 0.524 117 Q N 3.144 122.198 119.800 -1.244 0.000 2.286 117 Q HA -0.283 3.378 4.340 -1.132 0.000 0.290 117 Q C -0.530 175.205 176.000 -0.441 0.000 1.049 117 Q CA 2.295 57.473 55.803 -1.042 0.000 0.923 117 Q CB 0.604 28.753 28.738 -0.980 0.000 1.183 117 Q HN -0.177 7.277 8.270 -1.360 0.000 0.383 118 N N -1.788 116.761 118.700 -0.251 0.000 2.753 118 N HA -0.308 4.383 4.740 -0.082 0.000 0.251 118 N C -0.706 174.736 175.510 -0.114 0.000 1.097 118 N CA 1.551 54.522 53.050 -0.132 0.000 0.786 118 N CB -1.081 37.337 38.487 -0.116 0.000 1.137 118 N HN 0.409 8.658 8.380 -0.219 0.000 0.566 119 R N -1.297 119.128 120.500 -0.125 0.000 2.856 119 R HA 0.211 4.516 4.340 -0.058 0.000 0.258 119 R C -1.163 175.133 176.300 -0.008 0.000 1.066 119 R CA -1.278 54.781 56.100 -0.067 0.000 1.045 119 R CB 1.520 31.773 30.300 -0.078 0.000 1.178 119 R HN -0.706 7.407 8.270 -0.167 0.056 0.499 120 D N 0.638 121.049 120.400 0.017 0.000 2.352 120 D HA 0.042 4.708 4.640 0.044 0.000 0.245 120 D C 0.717 177.074 176.300 0.095 0.000 1.224 120 D CA -0.264 53.762 54.000 0.043 0.000 0.879 120 D CB -0.093 40.722 40.800 0.024 0.000 1.057 120 D HN 0.181 8.555 8.370 0.008 0.000 0.491 121 V N 0.508 120.510 119.914 0.147 0.000 3.376 121 V HA 0.376 4.727 4.120 0.385 0.000 0.313 121 V C 0.825 177.081 176.094 0.270 0.000 1.393 121 V CA -0.478 62.008 62.300 0.310 0.000 1.125 121 V CB -0.052 31.968 31.823 0.328 0.000 1.037 121 V HN 0.142 8.404 8.190 0.120 0.000 0.440 122 R N 1.910 122.486 120.500 0.126 0.000 2.127 122 R HA -0.412 3.997 4.340 0.116 0.000 0.238 122 R C 1.951 178.277 176.300 0.044 0.000 1.134 122 R CA 3.649 59.801 56.100 0.088 0.000 0.975 122 R CB -0.630 29.700 30.300 0.050 0.000 0.865 122 R HN -0.505 8.008 8.270 0.098 -0.184 0.447 123 Q N -0.387 119.381 119.800 -0.054 0.000 2.181 123 Q HA -0.249 4.039 4.340 -0.086 0.000 0.205 123 Q C 2.549 178.447 176.000 -0.170 0.000 0.980 123 Q CA 2.481 58.190 55.803 -0.156 0.000 0.862 123 Q CB -1.023 27.556 28.738 -0.266 0.000 0.905 123 Q HN 0.167 8.370 8.270 -0.057 0.033 0.429 124 Y N -0.845 119.503 120.300 0.080 0.000 2.333 124 Y HA -0.293 4.316 4.550 0.098 0.000 0.290 124 Y C 1.957 177.895 175.900 0.063 0.000 1.144 124 Y CA 2.873 61.030 58.100 0.094 0.000 1.228 124 Y CB 0.083 38.623 38.460 0.134 0.000 0.985 124 Y HN -0.553 7.648 8.280 -0.081 0.030 0.542 125 V N -8.382 111.628 119.914 0.160 0.000 3.528 125 V HA 0.265 4.442 4.120 0.095 0.000 0.294 125 V C -0.874 175.253 176.094 0.055 0.000 1.404 125 V CA -2.143 60.218 62.300 0.103 0.000 1.065 125 V CB 0.216 32.105 31.823 0.110 0.000 0.904 125 V HN -0.794 7.455 8.190 0.154 0.034 0.435 126 Q N 3.345 123.166 119.800 0.035 0.000 2.263 126 Q HA -0.182 4.171 4.340 0.021 0.000 0.289 126 Q C 1.341 177.348 176.000 0.012 0.000 1.061 126 Q CA 1.443 57.255 55.803 0.016 0.000 0.927 126 Q CB -0.012 28.724 28.738 -0.003 0.000 1.154 126 Q HN -0.771 7.408 8.270 0.032 0.110 0.378 127 G N 4.985 113.793 108.800 0.013 0.000 2.179 127 G HA2 -0.362 3.603 3.960 0.009 0.000 0.260 127 G HA3 -0.362 3.601 3.960 0.006 0.000 0.260 127 G C 0.130 175.036 174.900 0.010 0.000 0.977 127 G CA 0.758 45.864 45.100 0.009 0.000 0.641 127 G HN 0.634 8.934 8.290 0.015 0.000 0.533 128 c N 0.178 118.786 118.600 0.014 0.000 2.618 128 c HA 0.066 4.640 4.570 0.007 0.000 0.264 128 c C 0.482 174.579 174.090 0.012 0.000 1.334 128 c CA -0.740 55.595 56.329 0.011 0.000 1.731 128 c CB -0.672 41.846 42.510 0.013 0.000 1.852 128 c HN -0.426 7.762 8.230 0.019 0.053 0.566 129 G N -0.742 108.067 108.800 0.015 0.000 2.147 129 G HA2 -0.391 3.578 3.960 0.014 0.000 0.244 129 G HA3 -0.391 3.576 3.960 0.011 0.000 0.244 129 G C -1.030 173.880 174.900 0.018 0.000 1.005 129 G CA 0.386 45.494 45.100 0.014 0.000 0.713 129 G HN 0.412 8.659 8.290 0.016 0.052 0.515 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.135 4.120 0.024 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 8.206 8.190 0.026 0.000 0.556