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 1iwt_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 4.273 4.320 -0.079 0.000 0.191 1 K C 0.000 176.579 176.600 -0.035 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 V N 1.817 121.707 119.914 -0.040 0.000 2.333 2 V HA 0.344 4.727 4.120 0.131 -0.185 0.274 2 V C -0.464 175.646 176.094 0.026 0.000 1.028 2 V CA -0.477 61.855 62.300 0.053 0.000 0.851 2 V CB 0.256 32.108 31.823 0.048 0.000 1.000 2 V HN 0.351 8.501 8.190 -0.066 0.000 0.456 3 F N 9.011 128.964 119.950 0.005 0.000 2.459 3 F HA -0.182 4.440 4.527 -0.059 -0.130 0.346 3 F C 0.680 176.450 175.800 -0.050 0.000 1.128 3 F CA 1.011 58.976 58.000 -0.058 0.000 1.268 3 F CB 1.194 40.107 39.000 -0.146 0.000 1.161 3 F HN 0.011 8.593 8.300 0.470 0.000 0.583 4 E N 1.366 121.621 120.200 0.092 0.000 2.390 4 E HA 0.057 4.446 4.350 0.066 0.000 0.261 4 E C 0.691 177.242 176.600 -0.081 0.000 1.076 4 E CA -0.392 56.029 56.400 0.036 0.000 0.905 4 E CB 0.859 30.568 29.700 0.015 0.000 0.984 4 E HN -0.257 8.368 8.360 0.046 -0.237 0.427 5 R N 2.603 123.024 120.500 -0.132 0.000 2.122 5 R HA -0.365 3.563 4.340 -0.688 0.000 0.236 5 R C 1.528 177.717 176.300 -0.185 0.000 1.129 5 R CA 3.996 59.928 56.100 -0.279 0.000 0.925 5 R CB -0.182 30.099 30.300 -0.032 0.000 0.850 5 R HN 0.523 8.778 8.270 -0.025 0.000 0.431 6 c N -3.309 115.250 118.600 -0.069 0.000 2.435 6 c HA -0.060 4.486 4.570 -0.040 0.000 0.279 6 c C 2.468 176.541 174.090 -0.028 0.000 1.321 6 c CA 2.295 58.602 56.329 -0.038 0.000 1.752 6 c CB -2.213 40.290 42.510 -0.011 0.000 1.959 6 c HN -0.353 8.169 8.230 -0.044 -0.318 0.500 7 E N 0.943 121.141 120.200 -0.003 0.000 2.077 7 E HA -0.322 4.054 4.350 0.043 0.000 0.193 7 E C 1.819 178.462 176.600 0.071 0.000 0.989 7 E CA 2.446 58.882 56.400 0.060 0.000 0.800 7 E CB -0.712 29.043 29.700 0.092 0.000 0.746 7 E HN -0.602 7.960 8.360 -0.006 -0.206 0.452 8 L N -0.810 120.396 121.223 -0.027 0.000 2.056 8 L HA -0.288 3.798 4.340 -0.424 0.000 0.207 8 L C 1.505 178.235 176.870 -0.233 0.000 1.078 8 L CA 3.059 57.711 54.840 -0.314 0.000 0.749 8 L CB -0.669 41.028 42.059 -0.603 0.000 0.901 8 L HN -0.331 7.868 8.230 -0.051 0.000 0.433 9 A N -0.914 121.815 122.820 -0.152 0.000 1.892 9 A HA -0.386 3.894 4.320 -0.067 0.000 0.218 9 A C 2.222 179.778 177.584 -0.048 0.000 1.188 9 A CA 3.195 55.189 52.037 -0.072 0.000 0.631 9 A CB -0.780 18.207 19.000 -0.022 0.000 0.822 9 A HN -0.316 7.740 8.150 -0.156 0.000 0.447 10 R N -2.751 117.729 120.500 -0.033 0.000 2.092 10 R HA -0.322 4.012 4.340 -0.010 0.000 0.231 10 R C 2.623 178.908 176.300 -0.026 0.000 1.119 10 R CA 3.467 59.558 56.100 -0.016 0.000 0.970 10 R CB -0.049 30.251 30.300 0.000 0.000 0.864 10 R HN -0.418 7.833 8.270 -0.032 0.000 0.440 11 T N 2.906 117.437 114.554 -0.039 0.000 2.708 11 T HA -0.298 4.047 4.350 -0.009 0.000 0.266 11 T C 1.687 176.330 174.700 -0.094 0.000 1.037 11 T CA 5.275 67.348 62.100 -0.044 0.000 1.146 11 T CB -0.367 68.483 68.868 -0.030 0.000 0.865 11 T HN -0.407 7.705 8.240 -0.043 0.103 0.435 12 L N -0.108 121.032 121.223 -0.138 0.000 2.093 12 L HA -0.402 3.833 4.340 -0.175 0.000 0.208 12 L C 1.364 178.170 176.870 -0.106 0.000 1.085 12 L CA 3.034 57.785 54.840 -0.150 0.000 0.755 12 L CB -0.536 41.435 42.059 -0.147 0.000 0.904 12 L HN 0.050 8.187 8.230 -0.156 0.000 0.435 13 K N -0.579 119.787 120.400 -0.056 0.000 2.057 13 K HA -0.361 3.949 4.320 -0.016 0.000 0.207 13 K C 2.884 179.467 176.600 -0.029 0.000 1.049 13 K CA 3.330 59.603 56.287 -0.024 0.000 0.931 13 K CB -0.314 32.186 32.500 0.001 0.000 0.714 13 K HN -0.320 7.900 8.250 -0.051 0.000 0.440 14 R N -1.423 119.058 120.500 -0.032 0.000 2.152 14 R HA -0.235 4.095 4.340 -0.017 0.000 0.232 14 R C 1.919 178.194 176.300 -0.042 0.000 1.117 14 R CA 2.613 58.698 56.100 -0.026 0.000 0.981 14 R CB -0.067 30.222 30.300 -0.018 0.000 0.870 14 R HN -0.460 7.790 8.270 -0.033 0.000 0.451 15 L N -3.621 117.560 121.223 -0.071 0.000 2.612 15 L HA 0.129 4.421 4.340 -0.079 0.000 0.230 15 L C -0.543 176.252 176.870 -0.124 0.000 1.140 15 L CA -0.297 54.483 54.840 -0.100 0.000 0.896 15 L CB -0.081 41.900 42.059 -0.131 0.000 1.065 15 L HN -0.620 7.423 8.230 -0.080 0.139 0.447 16 G N -1.429 107.321 108.800 -0.084 0.000 2.137 16 G HA2 -0.411 3.545 3.960 -0.007 0.000 0.237 16 G HA3 -0.411 3.521 3.960 -0.046 0.000 0.237 16 G C 0.168 175.037 174.900 -0.052 0.000 1.002 16 G CA 0.701 45.773 45.100 -0.047 0.000 0.702 16 G HN -0.297 7.770 8.290 -0.066 0.183 0.515 17 M N -2.962 116.563 119.600 -0.125 0.000 2.506 17 M HA -0.117 4.244 4.480 -0.199 0.000 0.260 17 M C -0.484 175.900 176.300 0.140 0.000 1.104 17 M CA 0.550 55.735 55.300 -0.192 0.000 1.112 17 M CB -0.111 32.142 32.600 -0.577 0.000 1.401 17 M HN -0.663 7.547 8.290 -0.133 0.000 0.473 18 D N -1.439 119.039 120.400 0.130 0.000 2.342 18 D HA -0.163 4.625 4.640 0.246 0.000 0.260 18 D C 1.290 177.704 176.300 0.190 0.000 1.278 18 D CA 1.473 55.583 54.000 0.183 0.000 0.910 18 D CB -0.689 40.178 40.800 0.112 0.000 1.079 18 D HN -0.486 7.884 8.370 0.068 0.041 0.496 19 G N 5.603 114.541 108.800 0.231 0.000 2.143 19 G HA2 -0.418 3.658 3.960 0.120 0.000 0.249 19 G HA3 -0.418 3.610 3.960 0.112 0.000 0.249 19 G C -0.592 174.409 174.900 0.168 0.000 0.981 19 G CA -0.016 45.177 45.100 0.155 0.000 0.665 19 G HN 0.257 8.717 8.290 0.283 0.000 0.528 20 Y N 3.564 123.981 120.300 0.194 0.000 2.721 20 Y HA -0.322 4.289 4.550 0.101 0.000 0.329 20 Y C 0.734 176.719 175.900 0.142 0.000 1.211 20 Y CA 1.448 59.648 58.100 0.166 0.000 1.512 20 Y CB 0.515 39.086 38.460 0.185 0.000 1.249 20 Y HN -0.872 7.641 8.280 0.474 0.051 0.549 21 R N 5.116 125.290 120.500 -0.543 0.000 3.387 21 R HA -0.417 3.724 4.340 -0.332 0.000 0.254 21 R C -0.545 175.659 176.300 -0.160 0.000 1.006 21 R CA 1.047 56.932 56.100 -0.359 0.000 0.677 21 R CB -2.712 27.353 30.300 -0.392 0.000 1.063 21 R HN 0.722 8.548 8.270 -0.739 0.000 0.453 22 G N -5.770 102.970 108.800 -0.101 0.000 2.176 22 G HA2 -0.353 3.580 3.960 -0.045 0.000 0.253 22 G HA3 -0.353 3.558 3.960 -0.082 0.000 0.253 22 G C -0.450 174.412 174.900 -0.063 0.000 0.979 22 G CA -0.197 44.863 45.100 -0.067 0.000 0.641 22 G HN -0.198 8.006 8.290 -0.094 0.030 0.530 23 I N 3.072 123.607 120.570 -0.058 0.000 2.307 23 I HA 0.074 4.112 4.170 -0.220 0.000 0.289 23 I C -0.817 175.281 176.117 -0.031 0.000 1.021 23 I CA -1.218 59.970 61.300 -0.187 0.000 1.224 23 I CB 0.443 38.118 38.000 -0.541 0.000 1.376 23 I HN -0.472 7.573 8.210 0.003 0.167 0.470 24 S N 6.412 122.098 115.700 -0.022 0.000 2.576 24 S HA -0.045 4.496 4.470 0.119 0.000 0.272 24 S C 1.138 175.838 174.600 0.168 0.000 1.352 24 S CA -0.220 58.031 58.200 0.084 0.000 1.021 24 S CB 1.089 64.335 63.200 0.075 0.000 0.887 24 S HN 0.243 8.522 8.310 -0.050 0.000 0.542 25 L N 2.752 124.116 121.223 0.236 0.000 2.079 25 L HA -0.372 4.237 4.340 0.449 0.000 0.210 25 L C 1.927 178.942 176.870 0.242 0.000 1.081 25 L CA 3.910 58.924 54.840 0.289 0.000 0.752 25 L CB -0.574 41.593 42.059 0.179 0.000 0.896 25 L HN -0.210 8.339 8.230 0.192 -0.204 0.433 26 A N -3.259 119.672 122.820 0.185 0.000 1.972 26 A HA -0.391 4.067 4.320 0.231 0.000 0.219 26 A C 2.011 179.689 177.584 0.156 0.000 1.169 26 A CA 2.998 55.156 52.037 0.202 0.000 0.635 26 A CB -0.969 18.158 19.000 0.210 0.000 0.810 26 A HN 0.280 8.512 8.150 0.165 0.017 0.446 27 N N -1.102 117.664 118.700 0.111 0.000 2.120 27 N HA -0.283 4.565 4.740 0.180 0.000 0.188 27 N C 2.086 177.607 175.510 0.017 0.000 1.024 27 N CA 3.680 56.782 53.050 0.086 0.000 0.852 27 N CB -0.116 38.375 38.487 0.006 0.000 1.003 27 N HN -0.703 7.735 8.380 0.097 0.000 0.424 28 W N -0.293 121.019 121.300 0.020 0.000 2.388 28 W HA -0.323 4.271 4.660 -0.109 0.000 0.294 28 W C 1.798 178.343 176.519 0.043 0.000 1.212 28 W CA 3.324 60.654 57.345 -0.025 0.000 1.271 28 W CB -0.235 29.206 29.460 -0.032 0.000 1.126 28 W HN -0.550 7.628 8.180 0.129 0.080 0.535 29 M N -1.112 118.641 119.600 0.255 0.000 2.086 29 M HA -0.419 4.182 4.480 0.201 0.000 0.261 29 M C 2.413 178.695 176.300 -0.030 0.000 1.067 29 M CA 2.753 58.149 55.300 0.160 0.000 1.116 29 M CB -1.134 31.576 32.600 0.184 0.000 1.348 29 M HN 0.059 8.507 8.290 0.264 0.000 0.407 30 c N 0.102 118.496 118.600 -0.344 0.000 2.413 30 c HA -0.329 3.522 4.570 -1.200 0.000 0.276 30 c C 1.970 176.039 174.090 -0.036 0.000 1.248 30 c CA 3.743 59.709 56.329 -0.606 0.000 1.742 30 c CB -1.763 40.462 42.510 -0.475 0.000 2.017 30 c HN -0.075 8.017 8.230 -0.230 0.000 0.481 31 L N 1.086 122.366 121.223 0.096 0.000 1.970 31 L HA -0.343 4.095 4.340 0.164 0.000 0.212 31 L C 1.445 178.375 176.870 0.101 0.000 1.071 31 L CA 3.412 58.321 54.840 0.114 0.000 0.751 31 L CB -0.350 41.680 42.059 -0.049 0.000 0.889 31 L HN -0.264 8.027 8.230 0.103 0.000 0.432 32 A N -2.141 120.777 122.820 0.164 0.000 1.940 32 A HA -0.268 4.224 4.320 0.038 -0.149 0.219 32 A C 2.191 179.724 177.584 -0.085 0.000 1.176 32 A CA 2.894 54.980 52.037 0.082 0.000 0.631 32 A CB -0.797 18.263 19.000 0.100 0.000 0.814 32 A HN -0.246 8.043 8.150 0.232 0.000 0.446 33 K N -1.064 119.212 120.400 -0.207 0.000 2.032 33 K HA -0.253 3.247 4.320 -1.366 0.000 0.209 33 K C 2.495 178.731 176.600 -0.606 0.000 1.048 33 K CA 3.115 58.939 56.287 -0.772 0.000 0.927 33 K CB -0.207 31.884 32.500 -0.683 0.000 0.712 33 K HN -0.215 7.992 8.250 -0.043 0.017 0.441 34 W N -3.064 118.139 121.300 -0.162 0.000 2.523 34 W HA -0.105 4.498 4.660 -0.095 0.000 0.278 34 W C 2.082 178.571 176.519 -0.050 0.000 1.236 34 W CA 1.821 59.111 57.345 -0.091 0.000 1.306 34 W CB 0.340 29.763 29.460 -0.062 0.000 1.101 34 W HN -0.487 7.664 8.180 -0.050 0.000 0.577 35 E N -2.343 117.943 120.200 0.144 0.000 2.031 35 E HA -0.218 4.229 4.350 0.162 0.000 0.193 35 E C 1.370 178.001 176.600 0.051 0.000 0.994 35 E CA 2.317 58.787 56.400 0.116 0.000 0.800 35 E CB 0.293 30.057 29.700 0.107 0.000 0.752 35 E HN -0.293 8.142 8.360 0.126 0.000 0.447 36 S N -4.992 110.687 115.700 -0.034 0.000 2.744 36 S HA 0.131 4.592 4.470 -0.015 0.000 0.265 36 S C 0.493 175.026 174.600 -0.112 0.000 1.065 36 S CA -0.380 57.792 58.200 -0.046 0.000 1.191 36 S CB 2.028 65.213 63.200 -0.025 0.000 1.150 36 S HN -0.409 7.854 8.310 -0.078 0.000 0.646 37 G N 2.641 111.283 108.800 -0.264 0.000 2.249 37 G HA2 -0.341 3.324 3.960 -0.633 0.000 0.273 37 G HA3 -0.341 3.463 3.960 -0.259 0.000 0.273 37 G C -0.299 174.461 174.900 -0.234 0.000 1.036 37 G CA 0.834 45.702 45.100 -0.385 0.000 0.824 37 G HN -0.347 7.668 8.290 -0.303 0.093 0.504 38 Y N -8.167 112.089 120.300 -0.074 0.000 4.032 38 Y HA -0.527 3.949 4.550 -0.122 0.000 0.230 38 Y C -1.721 174.201 175.900 0.036 0.000 1.202 38 Y CA 0.229 58.301 58.100 -0.047 0.000 1.878 38 Y CB -3.381 35.085 38.460 0.011 0.000 1.586 38 Y HN -0.559 7.571 8.280 -0.209 0.025 0.673 39 N N -0.456 118.310 118.700 0.109 0.000 2.446 39 N HA 0.510 5.501 4.740 0.122 -0.178 0.265 39 N C 1.093 176.642 175.510 0.064 0.000 0.975 39 N CA -2.075 51.029 53.050 0.089 0.000 0.928 39 N CB 2.021 40.533 38.487 0.041 0.000 1.160 39 N HN -0.912 7.496 8.380 0.046 0.000 0.495 40 T N 5.027 119.638 114.554 0.094 0.000 3.023 40 T HA -0.160 4.215 4.350 0.041 0.000 0.266 40 T C 0.982 175.725 174.700 0.071 0.000 1.093 40 T CA 2.350 64.495 62.100 0.074 0.000 1.129 40 T CB 0.370 69.305 68.868 0.111 0.000 0.899 40 T HN 0.548 8.860 8.240 0.120 0.000 0.491 41 R N 0.118 120.655 120.500 0.061 0.000 2.317 41 R HA 0.123 4.509 4.340 0.077 0.000 0.208 41 R C -0.534 175.802 176.300 0.061 0.000 0.914 41 R CA -0.901 55.237 56.100 0.062 0.000 1.060 41 R CB -0.106 30.220 30.300 0.044 0.000 1.015 41 R HN -0.701 7.809 8.270 0.054 -0.208 0.498 42 A N 2.154 125.005 122.820 0.051 0.000 2.520 42 A HA -0.060 4.275 4.320 0.026 0.000 0.245 42 A C -1.335 176.260 177.584 0.019 0.000 1.072 42 A CA 1.007 53.063 52.037 0.033 0.000 0.761 42 A CB 0.521 19.538 19.000 0.029 0.000 1.004 42 A HN -0.594 7.529 8.150 0.050 0.057 0.499 43 T N -0.388 114.153 114.554 -0.023 0.000 2.887 43 T HA 0.789 5.219 4.350 -0.179 -0.187 0.288 43 T C -0.562 174.093 174.700 -0.075 0.000 1.021 43 T CA -2.532 59.490 62.100 -0.130 0.000 1.000 43 T CB 2.934 71.677 68.868 -0.208 0.000 1.034 43 T HN -0.108 8.128 8.240 -0.007 0.000 0.467 44 N N 3.519 122.163 118.700 -0.093 0.000 2.461 44 N HA 0.257 5.011 4.740 0.022 0.000 0.284 44 N C -1.981 173.539 175.510 0.016 0.000 1.049 44 N CA -0.211 52.835 53.050 -0.008 0.000 0.889 44 N CB 3.695 42.191 38.487 0.016 0.000 1.365 44 N HN 0.243 8.522 8.380 -0.168 0.000 0.499 45 Y N 5.773 126.042 120.300 -0.053 0.000 2.335 45 Y HA -0.017 4.509 4.550 -0.040 0.000 0.331 45 Y C -0.623 175.277 175.900 -0.001 0.000 1.094 45 Y CA 0.323 58.405 58.100 -0.030 0.000 1.253 45 Y CB 0.866 39.316 38.460 -0.016 0.000 1.203 45 Y HN 0.439 8.826 8.280 0.178 0.000 0.508 46 N N 8.418 126.699 118.700 -0.698 0.000 2.609 46 N HA 0.160 4.701 4.740 -0.333 0.000 0.234 46 N C -1.075 173.918 175.510 -0.863 0.000 1.001 46 N CA -0.701 52.027 53.050 -0.537 0.000 0.926 46 N CB -0.050 38.273 38.487 -0.273 0.000 1.130 46 N HN 0.229 8.174 8.380 -0.726 0.000 0.510 47 A N 2.980 125.419 122.820 -0.634 0.000 2.024 47 A HA -0.246 3.837 4.320 -0.395 0.000 0.220 47 A C 0.498 177.987 177.584 -0.159 0.000 1.164 47 A CA 2.286 54.137 52.037 -0.309 0.000 0.643 47 A CB -0.509 18.514 19.000 0.038 0.000 0.806 47 A HN -0.015 7.892 8.150 -0.404 0.000 0.451 48 G N -2.991 105.721 108.800 -0.146 0.000 2.440 48 G HA2 -0.294 3.640 3.960 -0.043 0.000 0.218 48 G HA3 -0.294 3.625 3.960 -0.068 0.000 0.218 48 G C 0.259 175.120 174.900 -0.065 0.000 1.154 48 G CA 1.547 46.602 45.100 -0.075 0.000 0.767 48 G HN -0.131 8.026 8.290 -0.170 0.031 0.552 49 D N -1.700 118.640 120.400 -0.101 0.000 2.503 49 D HA 0.097 4.720 4.640 -0.029 0.000 0.218 49 D C -0.464 175.809 176.300 -0.044 0.000 1.183 49 D CA -0.757 53.210 54.000 -0.054 0.000 0.827 49 D CB 0.804 41.582 40.800 -0.036 0.000 1.034 49 D HN -0.745 7.531 8.370 -0.156 0.000 0.510 50 R N -5.419 115.019 120.500 -0.103 0.000 3.951 50 R HA -0.496 3.891 4.340 0.001 -0.047 0.352 50 R C -1.267 175.085 176.300 0.087 0.000 1.178 50 R CA 1.385 57.506 56.100 0.035 0.000 0.949 50 R CB -2.262 28.127 30.300 0.148 0.000 1.452 50 R HN 0.018 8.169 8.270 -0.198 0.000 0.540 51 S N -1.868 113.811 115.700 -0.035 0.000 2.707 51 S HA 0.518 5.070 4.470 0.137 0.000 0.276 51 S C -0.474 174.158 174.600 0.054 0.000 1.179 51 S CA -0.908 57.329 58.200 0.062 0.000 0.992 51 S CB 2.383 65.615 63.200 0.053 0.000 1.030 51 S HN -0.616 7.820 8.310 -0.115 -0.195 0.554 52 T N 1.899 116.547 114.554 0.157 0.000 2.909 52 T HA 0.523 5.043 4.350 0.015 -0.161 0.299 52 T C -1.502 173.214 174.700 0.027 0.000 1.073 52 T CA 0.078 62.210 62.100 0.054 0.000 0.999 52 T CB 3.762 72.631 68.868 0.001 0.000 1.098 52 T HN 0.001 8.376 8.240 0.226 0.000 0.477 53 D N 3.431 123.783 120.400 -0.080 0.000 2.168 53 D HA 0.446 5.386 4.640 0.205 -0.177 0.246 53 D C -1.191 175.012 176.300 -0.161 0.000 1.050 53 D CA -0.784 53.238 54.000 0.036 0.000 0.857 53 D CB 2.544 43.405 40.800 0.101 0.000 1.169 53 D HN 0.426 8.737 8.370 -0.099 0.000 0.453 54 Y N 0.278 120.684 120.300 0.177 0.000 2.391 54 Y HA 0.173 4.912 4.550 0.128 -0.112 0.341 54 Y C 0.293 176.279 175.900 0.144 0.000 0.965 54 Y CA -0.932 57.256 58.100 0.147 0.000 1.067 54 Y CB 3.268 41.813 38.460 0.142 0.000 1.199 54 Y HN -0.026 8.560 8.280 0.386 -0.074 0.450 55 G N 5.155 114.085 108.800 0.217 0.000 2.642 55 G HA2 -0.438 3.798 3.960 0.115 0.000 0.231 55 G HA3 -0.438 3.794 3.960 0.161 -0.175 0.231 55 G C -0.001 174.937 174.900 0.063 0.000 1.338 55 G CA 0.125 45.310 45.100 0.142 0.000 0.883 55 G HN 0.664 9.056 8.290 0.170 0.000 0.570 56 I N 1.038 121.568 120.570 -0.067 0.000 2.493 56 I HA -0.217 4.018 4.170 -0.131 -0.143 0.254 56 I C 0.247 176.182 176.117 -0.303 0.000 1.160 56 I CA 1.871 63.021 61.300 -0.250 0.000 1.445 56 I CB 0.418 38.132 38.000 -0.476 0.000 1.086 56 I HN 0.484 8.652 8.210 -0.071 0.000 0.433 57 F N -4.972 115.000 119.950 0.037 0.000 2.695 57 F HA 0.034 4.495 4.527 -0.111 0.000 0.303 57 F C -1.452 174.448 175.800 0.167 0.000 1.091 57 F CA -1.630 56.363 58.000 -0.011 0.000 1.300 57 F CB -0.124 38.850 39.000 -0.044 0.000 1.071 57 F HN -0.291 7.981 8.300 -0.008 0.024 0.578 58 Q N -4.203 115.797 119.800 0.333 0.000 2.453 58 Q HA -0.414 4.095 4.340 0.274 -0.005 0.330 58 Q C -0.796 175.485 176.000 0.467 0.000 1.417 58 Q CA 1.035 57.040 55.803 0.336 0.000 0.902 58 Q CB -2.607 26.290 28.738 0.266 0.000 1.154 58 Q HN -0.496 7.740 8.270 0.246 0.182 0.395 59 I N -1.088 119.769 120.570 0.480 0.000 2.496 59 I HA -0.117 4.318 4.170 0.442 0.000 0.285 59 I C -0.403 175.986 176.117 0.454 0.000 1.080 59 I CA -0.039 61.530 61.300 0.450 0.000 1.404 59 I CB 0.897 39.123 38.000 0.377 0.000 1.403 59 I HN -0.633 7.847 8.210 0.449 0.000 0.539 60 N N 6.647 125.624 118.700 0.462 0.000 2.518 60 N HA 0.176 5.384 4.740 0.374 -0.244 0.283 60 N C 1.298 177.048 175.510 0.399 0.000 1.119 60 N CA 0.002 53.297 53.050 0.410 0.000 0.983 60 N CB 1.762 40.438 38.487 0.315 0.000 1.139 60 N HN 0.184 8.851 8.380 0.478 0.000 0.465 61 S N 6.220 122.123 115.700 0.339 0.000 2.481 61 S HA -0.127 4.587 4.470 0.221 -0.112 0.231 61 S C 0.957 175.623 174.600 0.110 0.000 0.996 61 S CA 2.840 61.185 58.200 0.243 0.000 0.942 61 S CB 0.124 63.511 63.200 0.311 0.000 0.768 61 S HN 0.296 8.816 8.310 0.350 0.000 0.520 62 R N 0.488 121.040 120.500 0.088 0.000 2.090 62 R HA -0.245 4.100 4.340 0.009 0.000 0.228 62 R C 0.691 176.935 176.300 -0.093 0.000 1.110 62 R CA 3.228 59.334 56.100 0.010 0.000 0.973 62 R CB 0.447 30.761 30.300 0.023 0.000 0.869 62 R HN -0.333 8.277 8.270 0.128 -0.263 0.440 63 Y N -3.006 117.074 120.300 -0.366 0.000 2.526 63 Y HA 0.081 4.319 4.550 -0.519 0.000 0.265 63 Y C 0.084 175.536 175.900 -0.747 0.000 1.092 63 Y CA 2.288 59.940 58.100 -0.747 0.000 1.277 63 Y CB 2.549 40.265 38.460 -1.240 0.000 1.228 63 Y HN -0.839 7.366 8.280 -0.124 0.000 0.507 64 W N -3.502 117.849 121.300 0.085 0.000 2.777 64 W HA 0.183 4.871 4.660 0.047 0.000 0.260 64 W C -1.108 175.401 176.519 -0.015 0.000 1.194 64 W CA 1.316 58.694 57.345 0.054 0.000 1.447 64 W CB 2.596 32.110 29.460 0.090 0.000 1.009 64 W HN -0.600 7.558 8.180 -0.037 0.000 0.613 65 c N -6.690 112.001 118.600 0.152 0.000 3.090 65 c HA 0.773 5.664 4.570 0.030 -0.303 0.305 65 c C -1.901 172.178 174.090 -0.019 0.000 1.292 65 c CA -3.023 53.330 56.329 0.041 0.000 1.482 65 c CB 3.012 45.525 42.510 0.005 0.000 1.897 65 c HN -0.738 7.586 8.230 0.156 0.000 0.469 66 N N 0.597 119.269 118.700 -0.046 0.000 2.419 66 N HA 0.197 4.918 4.740 -0.032 0.000 0.264 66 N C -0.471 174.998 175.510 -0.069 0.000 1.031 66 N CA -0.554 52.469 53.050 -0.044 0.000 0.951 66 N CB 2.324 40.793 38.487 -0.031 0.000 1.101 66 N HN -0.011 8.344 8.380 -0.042 0.000 0.488 67 D N 6.126 126.507 120.400 -0.030 0.000 2.469 67 D HA 0.128 4.745 4.640 -0.039 0.000 0.213 67 D C 0.383 176.703 176.300 0.033 0.000 1.135 67 D CA -1.530 52.469 54.000 -0.002 0.000 0.834 67 D CB 0.257 41.099 40.800 0.069 0.000 1.009 67 D HN 0.391 8.760 8.370 -0.001 0.000 0.507 68 G N 1.228 110.041 108.800 0.022 0.000 2.304 68 G HA2 -0.306 3.661 3.960 0.012 0.000 0.252 68 G HA3 -0.306 3.667 3.960 0.021 0.000 0.252 68 G C 0.268 175.190 174.900 0.036 0.000 1.014 68 G CA 1.321 46.434 45.100 0.022 0.000 0.619 68 G HN -0.350 8.172 8.290 0.012 -0.225 0.525 69 K N -1.004 119.433 120.400 0.062 0.000 2.413 69 K HA 0.221 4.574 4.320 0.054 0.000 0.204 69 K C -0.351 176.306 176.600 0.094 0.000 1.041 69 K CA -0.669 55.661 56.287 0.072 0.000 1.082 69 K CB 1.313 33.860 32.500 0.079 0.000 0.871 69 K HN -0.525 7.897 8.250 0.074 -0.127 0.535 70 T N 4.316 118.923 114.554 0.088 0.000 2.743 70 T HA 0.434 4.849 4.350 0.108 0.000 0.292 70 T C -2.065 172.665 174.700 0.049 0.000 0.972 70 T CA -2.209 59.943 62.100 0.088 0.000 0.967 70 T CB 0.789 69.716 68.868 0.097 0.000 0.926 70 T HN -0.732 7.626 8.240 0.076 -0.072 0.459 71 P HA 0.043 4.476 4.420 0.021 0.000 0.271 71 P C 0.591 177.897 177.300 0.010 0.000 1.220 71 P CA -0.136 62.979 63.100 0.026 0.000 0.768 71 P CB 0.720 32.437 31.700 0.029 0.000 0.848 72 G N 2.112 110.911 108.800 -0.003 0.000 2.155 72 G HA2 -0.396 3.552 3.960 -0.020 0.000 0.257 72 G HA3 -0.396 3.556 3.960 -0.012 0.000 0.257 72 G C -0.769 174.110 174.900 -0.036 0.000 0.983 72 G CA -0.081 45.009 45.100 -0.017 0.000 0.676 72 G HN 0.459 8.748 8.290 -0.002 0.000 0.528 73 A N -0.156 122.641 122.820 -0.038 0.000 2.332 73 A HA 0.211 4.605 4.320 -0.074 -0.118 0.258 73 A C -0.588 176.920 177.584 -0.127 0.000 1.087 73 A CA -0.082 51.914 52.037 -0.069 0.000 0.802 73 A CB 1.488 20.467 19.000 -0.036 0.000 1.042 73 A HN -0.803 7.293 8.150 -0.023 0.040 0.489 74 V N -2.109 117.668 119.914 -0.229 0.000 3.182 74 V HA 0.269 4.261 4.120 -0.214 0.000 0.311 74 V C -1.481 174.421 176.094 -0.320 0.000 1.221 74 V CA -2.532 59.584 62.300 -0.308 0.000 1.060 74 V CB 2.397 33.936 31.823 -0.473 0.000 1.164 74 V HN 0.137 8.173 8.190 -0.256 0.000 0.466 75 N N -0.926 117.598 118.700 -0.293 0.000 2.726 75 N HA 0.120 4.781 4.740 -0.132 0.000 0.253 75 N C -0.302 175.133 175.510 -0.126 0.000 1.530 75 N CA -0.487 52.468 53.050 -0.157 0.000 0.772 75 N CB -0.258 38.188 38.487 -0.069 0.000 1.220 75 N HN 0.064 8.258 8.380 -0.310 0.000 0.508 76 A N 0.994 123.697 122.820 -0.196 0.000 2.067 76 A HA -0.133 4.143 4.320 -0.073 0.000 0.219 76 A C 0.580 178.201 177.584 0.061 0.000 1.158 76 A CA 2.598 54.605 52.037 -0.049 0.000 0.661 76 A CB 0.185 19.181 19.000 -0.007 0.000 0.801 76 A HN 0.351 8.313 8.150 -0.314 0.000 0.452 77 c N -3.932 114.702 118.600 0.056 0.000 2.576 77 c HA -0.104 4.314 4.570 -0.253 0.000 0.267 77 c C 0.138 173.873 174.090 -0.591 0.000 1.364 77 c CA -0.140 56.077 56.329 -0.186 0.000 1.723 77 c CB -2.281 40.222 42.510 -0.012 0.000 1.778 77 c HN -0.329 7.956 8.230 0.134 0.025 0.572 78 H N -3.488 115.610 119.070 0.047 0.000 2.506 78 H HA -0.471 4.211 4.556 -0.003 -0.127 0.323 78 H C -1.817 173.520 175.328 0.014 0.000 1.076 78 H CA 0.876 56.933 56.048 0.014 0.000 1.108 78 H CB -3.602 26.165 29.762 0.008 0.000 1.569 78 H HN -0.127 7.956 8.280 -0.047 0.169 0.399 79 L N -0.949 120.298 121.223 0.041 0.000 2.393 79 L HA 0.320 4.691 4.340 0.052 0.000 0.260 79 L C -0.597 176.270 176.870 -0.005 0.000 1.002 79 L CA -2.082 52.773 54.840 0.025 0.000 0.818 79 L CB 4.311 46.369 42.059 -0.002 0.000 1.369 79 L HN -0.399 8.108 8.230 0.018 -0.266 0.412 80 S N 0.655 116.345 115.700 -0.016 0.000 2.560 80 S HA 0.113 4.703 4.470 -0.059 -0.155 0.284 80 S C 1.766 176.296 174.600 -0.116 0.000 1.327 80 S CA 0.114 58.280 58.200 -0.056 0.000 1.055 80 S CB 0.532 63.709 63.200 -0.039 0.000 0.868 80 S HN 0.201 8.511 8.310 -0.000 0.000 0.506 81 c N 7.585 126.040 118.600 -0.241 0.000 2.419 81 c HA -0.294 4.048 4.570 -0.379 0.000 0.283 81 c C 2.272 176.157 174.090 -0.341 0.000 1.373 81 c CA 2.656 58.684 56.329 -0.501 0.000 1.781 81 c CB -2.425 39.341 42.510 -1.240 0.000 1.886 81 c HN 0.589 8.683 8.230 -0.228 0.000 0.520 82 S N 1.089 116.689 115.700 -0.167 0.000 2.387 82 S HA -0.323 4.146 4.470 -0.001 0.000 0.230 82 S C 1.357 175.953 174.600 -0.006 0.000 1.035 82 S CA 3.274 61.450 58.200 -0.039 0.000 1.014 82 S CB -0.291 62.902 63.200 -0.011 0.000 0.836 82 S HN -0.345 7.837 8.310 -0.159 0.033 0.466 83 A N 0.132 122.940 122.820 -0.020 0.000 2.076 83 A HA -0.197 4.133 4.320 0.015 0.000 0.220 83 A C 1.471 179.074 177.584 0.031 0.000 1.160 83 A CA 2.329 54.370 52.037 0.008 0.000 0.653 83 A CB -0.467 18.537 19.000 0.005 0.000 0.801 83 A HN -0.332 7.665 8.150 -0.043 0.127 0.455 84 L N -4.767 116.479 121.223 0.038 0.000 2.629 84 L HA 0.007 4.402 4.340 0.091 0.000 0.230 84 L C -0.830 176.118 176.870 0.131 0.000 1.151 84 L CA -0.011 54.887 54.840 0.096 0.000 0.924 84 L CB -0.504 41.638 42.059 0.137 0.000 1.137 84 L HN -0.568 7.494 8.230 0.002 0.168 0.457 85 L N -4.549 116.740 121.223 0.109 0.000 3.069 85 L HA 0.524 5.165 4.340 0.124 -0.226 0.271 85 L C -0.110 176.805 176.870 0.075 0.000 1.201 85 L CA -1.607 53.302 54.840 0.115 0.000 1.015 85 L CB 0.252 42.398 42.059 0.144 0.000 1.371 85 L HN -0.733 7.366 8.230 0.082 0.180 0.574 86 Q N 0.190 120.027 119.800 0.061 0.000 2.354 86 Q HA -0.067 4.297 4.340 0.040 0.000 0.244 86 Q C -0.021 176.012 176.000 0.055 0.000 0.969 86 Q CA 0.216 56.048 55.803 0.047 0.000 0.885 86 Q CB 0.677 29.439 28.738 0.039 0.000 1.241 86 Q HN -0.940 7.367 8.270 0.062 0.000 0.461 87 D N -0.348 120.073 120.400 0.035 0.000 2.144 87 D HA -0.246 4.417 4.640 0.038 0.000 0.200 87 D C 0.453 176.800 176.300 0.078 0.000 0.978 87 D CA 2.390 56.406 54.000 0.027 0.000 0.833 87 D CB 0.275 41.055 40.800 -0.033 0.000 0.961 87 D HN 0.085 8.469 8.370 0.023 0.000 0.470 88 N N -0.362 118.373 118.700 0.058 0.000 2.442 88 N HA -0.096 4.704 4.740 0.100 0.000 0.265 88 N C 0.404 175.955 175.510 0.069 0.000 1.138 88 N CA 0.174 53.267 53.050 0.071 0.000 0.956 88 N CB 0.429 38.939 38.487 0.037 0.000 1.067 88 N HN -0.347 8.055 8.380 0.038 0.000 0.474 89 I N -0.937 119.678 120.570 0.075 0.000 3.861 89 I HA 0.305 4.493 4.170 0.030 0.000 0.329 89 I C 0.034 176.149 176.117 -0.004 0.000 1.321 89 I CA -0.492 60.819 61.300 0.019 0.000 1.126 89 I CB -0.901 37.059 38.000 -0.067 0.000 1.018 89 I HN 0.307 8.578 8.210 0.103 0.000 0.407 90 A N 3.031 125.851 122.820 -0.001 0.000 1.883 90 A HA -0.438 3.856 4.320 -0.043 0.000 0.217 90 A C 1.435 179.005 177.584 -0.024 0.000 1.186 90 A CA 3.974 55.997 52.037 -0.023 0.000 0.624 90 A CB -1.027 17.965 19.000 -0.014 0.000 0.822 90 A HN 0.226 8.631 8.150 0.012 -0.248 0.444 91 D N -1.452 118.947 120.400 -0.001 0.000 2.144 91 D HA -0.300 4.334 4.640 -0.010 0.000 0.200 91 D C 1.945 178.252 176.300 0.011 0.000 0.978 91 D CA 3.404 57.405 54.000 0.002 0.000 0.833 91 D CB -0.785 40.024 40.800 0.015 0.000 0.961 91 D HN 0.365 8.739 8.370 0.007 0.000 0.470 92 A N 0.029 122.877 122.820 0.045 0.000 1.902 92 A HA -0.183 4.214 4.320 0.128 0.000 0.217 92 A C 2.150 179.808 177.584 0.123 0.000 1.181 92 A CA 2.784 54.895 52.037 0.123 0.000 0.623 92 A CB -0.714 18.372 19.000 0.143 0.000 0.818 92 A HN -0.049 8.125 8.150 0.039 0.000 0.443 93 V N -0.290 119.646 119.914 0.036 0.000 2.343 93 V HA -0.506 3.513 4.120 -0.170 0.000 0.247 93 V C 1.509 177.452 176.094 -0.251 0.000 1.051 93 V CA 4.539 66.757 62.300 -0.138 0.000 1.036 93 V CB -0.326 31.387 31.823 -0.183 0.000 0.654 93 V HN -0.066 8.138 8.190 0.023 0.000 0.451 94 A N -0.601 122.120 122.820 -0.165 0.000 1.908 94 A HA -0.422 3.764 4.320 -0.224 0.000 0.218 94 A C 1.214 178.705 177.584 -0.155 0.000 1.181 94 A CA 3.612 55.549 52.037 -0.168 0.000 0.627 94 A CB -1.055 17.888 19.000 -0.094 0.000 0.818 94 A HN -0.116 7.966 8.150 -0.114 0.000 0.445 95 c N -1.528 117.009 118.600 -0.105 0.000 2.466 95 c HA -0.233 4.285 4.570 -0.087 0.000 0.278 95 c C 1.639 175.642 174.090 -0.146 0.000 1.288 95 c CA 1.625 57.904 56.329 -0.084 0.000 1.722 95 c CB -2.670 39.839 42.510 -0.001 0.000 2.017 95 c HN -0.279 7.906 8.230 -0.074 0.000 0.488 96 A N 0.731 123.452 122.820 -0.165 0.000 1.940 96 A HA -0.455 3.854 4.320 -0.019 0.000 0.219 96 A C 1.825 179.323 177.584 -0.143 0.000 1.176 96 A CA 3.502 55.426 52.037 -0.189 0.000 0.631 96 A CB -0.762 17.835 19.000 -0.672 0.000 0.814 96 A HN 0.290 8.354 8.150 -0.144 0.000 0.446 97 K N -2.496 117.726 120.400 -0.297 0.000 2.057 97 K HA -0.376 3.859 4.320 -0.142 0.000 0.207 97 K C 2.328 178.929 176.600 0.003 0.000 1.049 97 K CA 3.188 59.313 56.287 -0.269 0.000 0.931 97 K CB -0.119 31.940 32.500 -0.734 0.000 0.714 97 K HN -0.107 7.922 8.250 -0.369 0.000 0.440 98 R N -0.681 119.780 120.500 -0.065 0.000 2.083 98 R HA -0.282 4.106 4.340 0.079 0.000 0.237 98 R C 2.921 179.172 176.300 -0.082 0.000 1.137 98 R CA 2.352 58.455 56.100 0.005 0.000 0.951 98 R CB -0.910 29.408 30.300 0.031 0.000 0.851 98 R HN -0.689 7.508 8.270 -0.121 0.000 0.434 99 V N -0.410 119.243 119.914 -0.434 0.000 2.252 99 V HA -0.415 2.812 4.120 -1.487 0.000 0.249 99 V C 1.857 177.753 176.094 -0.329 0.000 1.056 99 V CA 4.839 66.601 62.300 -0.898 0.000 1.022 99 V CB -0.038 31.051 31.823 -1.223 0.000 0.641 99 V HN -0.142 7.800 8.190 -0.413 0.000 0.445 100 V N -6.707 113.161 119.914 -0.077 0.000 3.573 100 V HA -0.060 4.020 4.120 -0.067 0.000 0.270 100 V C 0.283 176.415 176.094 0.064 0.000 1.221 100 V CA 1.058 63.375 62.300 0.029 0.000 1.163 100 V CB -0.809 31.118 31.823 0.174 0.000 0.847 100 V HN -0.678 7.509 8.190 -0.006 0.000 0.468 101 R N -1.555 119.003 120.500 0.097 0.000 2.276 101 R HA -0.134 4.243 4.340 0.062 0.000 0.203 101 R C 0.406 176.741 176.300 0.059 0.000 1.017 101 R CA 1.175 57.328 56.100 0.088 0.000 1.010 101 R CB -0.269 30.110 30.300 0.133 0.000 0.900 101 R HN -0.769 7.400 8.270 0.099 0.161 0.469 102 D N 0.032 120.466 120.400 0.056 0.000 2.354 102 D HA 0.339 5.010 4.640 0.052 0.000 0.247 102 D C -0.728 175.566 176.300 -0.009 0.000 1.138 102 D CA -1.499 52.528 54.000 0.044 0.000 0.958 102 D CB 0.117 40.971 40.800 0.091 0.000 1.144 102 D HN -0.850 7.509 8.370 0.049 0.040 0.458 103 P HA -0.263 4.139 4.420 -0.030 0.000 0.216 103 P C 0.606 177.876 177.300 -0.049 0.000 1.153 103 P CA 2.106 65.187 63.100 -0.031 0.000 0.858 103 P CB 0.305 31.989 31.700 -0.028 0.000 0.789 104 Q N -3.612 116.152 119.800 -0.060 0.000 2.291 104 Q HA -0.162 4.143 4.340 -0.058 0.000 0.205 104 Q C 1.185 177.115 176.000 -0.116 0.000 0.970 104 Q CA 0.724 56.482 55.803 -0.074 0.000 0.876 104 Q CB 0.026 28.718 28.738 -0.077 0.000 0.935 104 Q HN 0.041 8.277 8.270 -0.057 0.000 0.455 105 G N -0.887 107.839 108.800 -0.124 0.000 2.611 105 G HA2 -0.448 3.583 3.960 -0.128 0.000 0.301 105 G HA3 -0.448 3.398 3.960 -0.189 0.000 0.301 105 G C 0.189 174.950 174.900 -0.231 0.000 1.233 105 G CA 1.056 46.056 45.100 -0.167 0.000 0.993 105 G HN -0.409 7.771 8.290 -0.098 0.051 0.553 106 I N 4.628 124.953 120.570 -0.409 0.000 3.001 106 I HA -0.289 3.783 4.170 -0.164 0.000 0.268 106 I C 0.947 176.813 176.117 -0.418 0.000 1.267 106 I CA 1.127 62.100 61.300 -0.544 0.000 1.472 106 I CB -0.163 37.074 38.000 -1.271 0.000 1.089 106 I HN 0.225 8.151 8.210 -0.473 0.000 0.468 107 R N -0.627 119.689 120.500 -0.308 0.000 2.285 107 R HA -0.317 4.141 4.340 0.197 0.000 0.213 107 R C 1.309 177.638 176.300 0.048 0.000 1.068 107 R CA 2.474 58.580 56.100 0.011 0.000 1.004 107 R CB -0.875 29.454 30.300 0.048 0.000 0.873 107 R HN -0.539 7.477 8.270 -0.338 0.051 0.467 108 A N -0.235 122.539 122.820 -0.077 0.000 1.986 108 A HA -0.192 4.048 4.320 -0.133 0.000 0.220 108 A C 0.281 177.785 177.584 -0.133 0.000 1.171 108 A CA 1.870 53.785 52.037 -0.203 0.000 0.640 108 A CB -0.277 18.407 19.000 -0.527 0.000 0.811 108 A HN -0.519 7.488 8.150 -0.131 0.064 0.451 109 W N -2.298 119.011 121.300 0.015 0.000 2.332 109 W HA 0.079 4.793 4.660 0.089 0.000 0.306 109 W C 0.272 176.875 176.519 0.140 0.000 1.149 109 W CA -0.015 57.382 57.345 0.087 0.000 1.271 109 W CB 0.243 29.764 29.460 0.102 0.000 1.243 109 W HN -0.768 7.633 8.180 0.402 0.020 0.459 110 V N 6.357 126.442 119.914 0.286 0.000 2.490 110 V HA -0.460 3.774 4.120 0.190 0.000 0.250 110 V C 1.234 177.435 176.094 0.178 0.000 1.061 110 V CA 3.885 66.303 62.300 0.196 0.000 1.064 110 V CB -0.214 31.678 31.823 0.116 0.000 0.670 110 V HN 0.713 9.050 8.190 0.245 0.000 0.461 111 A N -0.740 122.209 122.820 0.216 0.000 1.972 111 A HA -0.268 4.079 4.320 0.044 0.000 0.219 111 A C 1.542 179.182 177.584 0.094 0.000 1.169 111 A CA 2.900 55.014 52.037 0.130 0.000 0.635 111 A CB -0.899 18.214 19.000 0.189 0.000 0.810 111 A HN -0.005 8.292 8.150 0.274 0.018 0.446 112 W N -1.369 119.957 121.300 0.043 0.000 2.358 112 W HA -0.339 4.288 4.660 -0.055 0.000 0.303 112 W C 1.342 177.832 176.519 -0.048 0.000 1.208 112 W CA 3.992 61.325 57.345 -0.019 0.000 1.274 112 W CB 0.091 29.549 29.460 -0.003 0.000 1.138 112 W HN -0.645 7.790 8.180 0.448 0.014 0.515 113 R N -2.914 117.656 120.500 0.117 0.000 2.081 113 R HA -0.368 3.991 4.340 -0.219 -0.150 0.235 113 R C 2.104 178.259 176.300 -0.242 0.000 1.131 113 R CA 3.329 59.379 56.100 -0.082 0.000 0.960 113 R CB -0.471 29.880 30.300 0.085 0.000 0.856 113 R HN -0.837 7.543 8.270 0.312 0.077 0.436 114 N N -2.762 115.826 118.700 -0.186 0.000 2.188 114 N HA -0.117 4.504 4.740 -0.198 0.000 0.184 114 N C 1.542 176.827 175.510 -0.374 0.000 1.018 114 N CA 2.675 55.584 53.050 -0.234 0.000 0.858 114 N CB 0.206 38.580 38.487 -0.189 0.000 0.989 114 N HN -0.327 7.987 8.380 -0.110 0.000 0.426 115 R N -3.284 116.922 120.500 -0.491 0.000 2.419 115 R HA 0.376 4.306 4.340 -0.683 0.000 0.235 115 R C 0.709 176.691 176.300 -0.531 0.000 0.899 115 R CA 0.570 56.242 56.100 -0.713 0.000 1.048 115 R CB 0.687 30.186 30.300 -1.335 0.000 1.182 115 R HN -0.150 7.857 8.270 -0.439 0.000 0.544 116 c N -3.190 115.049 118.600 -0.601 0.000 3.060 116 c HA 0.242 4.600 4.570 -0.354 0.000 0.548 116 c C -0.694 172.908 174.090 -0.813 0.000 1.317 116 c CA 0.081 56.022 56.329 -0.648 0.000 2.592 116 c CB 2.105 44.105 42.510 -0.849 0.000 3.519 116 c HN -0.117 7.707 8.230 -0.678 0.000 0.524 117 Q N 2.279 121.340 119.800 -1.232 0.000 2.286 117 Q HA -0.328 3.311 4.340 -1.168 0.000 0.290 117 Q C -0.731 174.999 176.000 -0.450 0.000 1.049 117 Q CA 2.115 57.286 55.803 -1.053 0.000 0.923 117 Q CB 0.663 28.815 28.738 -0.978 0.000 1.183 117 Q HN -0.232 7.249 8.270 -1.315 0.000 0.383 118 N N -0.235 118.306 118.700 -0.265 0.000 2.800 118 N HA -0.321 4.365 4.740 -0.090 0.000 0.250 118 N C -0.901 174.537 175.510 -0.119 0.000 1.078 118 N CA 1.424 54.390 53.050 -0.140 0.000 0.804 118 N CB -1.079 37.336 38.487 -0.121 0.000 1.135 118 N HN 0.421 8.658 8.380 -0.238 0.000 0.565 119 R N -1.103 119.317 120.500 -0.133 0.000 2.856 119 R HA 0.205 4.506 4.340 -0.064 0.000 0.258 119 R C -1.006 175.285 176.300 -0.015 0.000 1.066 119 R CA -1.617 54.438 56.100 -0.075 0.000 1.045 119 R CB 1.637 31.885 30.300 -0.086 0.000 1.178 119 R HN -0.679 7.427 8.270 -0.179 0.057 0.499 120 D N 1.218 121.626 120.400 0.013 0.000 2.365 120 D HA 0.068 4.732 4.640 0.040 0.000 0.237 120 D C 0.366 176.722 176.300 0.092 0.000 1.190 120 D CA -0.216 53.808 54.000 0.040 0.000 0.867 120 D CB 0.159 40.972 40.800 0.023 0.000 1.050 120 D HN 0.196 8.568 8.370 0.004 0.000 0.491 121 V N 0.643 120.642 119.914 0.142 0.000 3.376 121 V HA 0.395 4.746 4.120 0.385 0.000 0.313 121 V C 0.812 177.066 176.094 0.266 0.000 1.393 121 V CA -0.635 61.847 62.300 0.304 0.000 1.125 121 V CB 0.121 32.132 31.823 0.314 0.000 1.037 121 V HN 0.110 8.369 8.190 0.115 0.000 0.440 122 R N 1.882 122.457 120.500 0.125 0.000 2.127 122 R HA -0.405 4.004 4.340 0.115 0.000 0.238 122 R C 1.930 178.257 176.300 0.044 0.000 1.134 122 R CA 3.637 59.789 56.100 0.088 0.000 0.975 122 R CB -0.609 29.721 30.300 0.050 0.000 0.865 122 R HN -0.504 8.008 8.270 0.097 -0.184 0.447 123 Q N -0.386 119.384 119.800 -0.051 0.000 2.181 123 Q HA -0.248 4.042 4.340 -0.085 0.000 0.205 123 Q C 2.554 178.449 176.000 -0.174 0.000 0.980 123 Q CA 2.479 58.190 55.803 -0.154 0.000 0.862 123 Q CB -1.029 27.554 28.738 -0.258 0.000 0.905 123 Q HN 0.154 8.360 8.270 -0.052 0.033 0.429 124 Y N -0.754 119.595 120.300 0.081 0.000 2.256 124 Y HA -0.299 4.312 4.550 0.102 0.000 0.288 124 Y C 2.001 177.939 175.900 0.064 0.000 1.155 124 Y CA 2.935 61.092 58.100 0.096 0.000 1.203 124 Y CB 0.082 38.624 38.460 0.136 0.000 0.980 124 Y HN -0.532 7.667 8.280 -0.086 0.030 0.530 125 V N -8.341 111.667 119.914 0.156 0.000 3.528 125 V HA 0.258 4.434 4.120 0.093 0.000 0.294 125 V C -0.864 175.263 176.094 0.054 0.000 1.404 125 V CA -2.142 60.219 62.300 0.101 0.000 1.065 125 V CB 0.155 32.043 31.823 0.109 0.000 0.904 125 V HN -0.782 7.465 8.190 0.150 0.033 0.435 126 Q N 3.399 123.219 119.800 0.034 0.000 2.263 126 Q HA -0.185 4.167 4.340 0.021 0.000 0.289 126 Q C 1.353 177.360 176.000 0.012 0.000 1.061 126 Q CA 1.457 57.270 55.803 0.015 0.000 0.927 126 Q CB -0.025 28.711 28.738 -0.004 0.000 1.154 126 Q HN -0.768 7.411 8.270 0.030 0.109 0.378 127 G N 5.013 113.820 108.800 0.013 0.000 2.179 127 G HA2 -0.363 3.602 3.960 0.009 0.000 0.260 127 G HA3 -0.363 3.600 3.960 0.006 0.000 0.260 127 G C 0.113 175.019 174.900 0.010 0.000 0.977 127 G CA 0.775 45.881 45.100 0.009 0.000 0.641 127 G HN 0.625 8.924 8.290 0.015 0.000 0.533 128 c N 0.271 118.879 118.600 0.014 0.000 2.618 128 c HA 0.017 4.591 4.570 0.007 0.000 0.264 128 c C 0.365 174.462 174.090 0.012 0.000 1.334 128 c CA -0.624 55.712 56.329 0.011 0.000 1.731 128 c CB -0.681 41.837 42.510 0.012 0.000 1.852 128 c HN -0.465 7.725 8.230 0.019 0.051 0.566 129 G N -0.792 108.017 108.800 0.015 0.000 2.137 129 G HA2 -0.385 3.583 3.960 0.014 0.000 0.237 129 G HA3 -0.385 3.582 3.960 0.011 0.000 0.237 129 G C -1.070 173.840 174.900 0.018 0.000 1.002 129 G CA 0.347 45.455 45.100 0.014 0.000 0.702 129 G HN 0.422 8.672 8.290 0.016 0.049 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 0.025 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 8.205 8.190 0.026 0.000 0.556