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 1iwy_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 56.232 56.287 -0.092 0.000 0.838 1 K CB 0.000 32.357 32.500 -0.239 0.000 1.064 2 V N 1.621 121.513 119.914 -0.038 0.000 2.333 2 V HA 0.321 4.703 4.120 0.136 -0.181 0.274 2 V C -0.528 175.592 176.094 0.043 0.000 1.028 2 V CA -0.480 61.856 62.300 0.060 0.000 0.851 2 V CB 0.346 32.201 31.823 0.052 0.000 1.000 2 V HN 0.341 8.491 8.190 -0.066 0.000 0.456 3 F N 8.965 128.922 119.950 0.011 0.000 2.459 3 F HA -0.159 4.458 4.527 -0.059 -0.125 0.346 3 F C 0.624 176.391 175.800 -0.055 0.000 1.128 3 F CA 0.914 58.880 58.000 -0.057 0.000 1.268 3 F CB 1.380 40.294 39.000 -0.143 0.000 1.161 3 F HN 0.037 8.622 8.300 0.474 0.000 0.583 4 E N 1.484 121.744 120.200 0.100 0.000 2.366 4 E HA 0.080 4.466 4.350 0.059 0.000 0.266 4 E C 0.667 177.214 176.600 -0.089 0.000 1.051 4 E CA -0.472 55.947 56.400 0.032 0.000 0.884 4 E CB 0.886 30.596 29.700 0.017 0.000 1.006 4 E HN -0.279 8.349 8.360 0.068 -0.227 0.417 5 R N 3.250 123.667 120.500 -0.137 0.000 2.143 5 R HA -0.393 3.572 4.340 -0.624 0.000 0.239 5 R C 1.514 177.711 176.300 -0.172 0.000 1.126 5 R CA 4.041 59.986 56.100 -0.258 0.000 0.927 5 R CB -0.191 30.093 30.300 -0.026 0.000 0.860 5 R HN 0.568 8.820 8.270 -0.029 0.000 0.433 6 c N -3.633 114.929 118.600 -0.064 0.000 2.435 6 c HA -0.070 4.478 4.570 -0.037 0.000 0.279 6 c C 2.433 176.508 174.090 -0.026 0.000 1.321 6 c CA 2.175 58.483 56.329 -0.034 0.000 1.752 6 c CB -2.151 40.353 42.510 -0.009 0.000 1.959 6 c HN -0.352 8.170 8.230 -0.041 -0.317 0.500 7 E N 1.127 121.325 120.200 -0.002 0.000 2.077 7 E HA -0.331 4.042 4.350 0.038 0.000 0.193 7 E C 1.925 178.562 176.600 0.061 0.000 0.989 7 E CA 2.542 58.974 56.400 0.054 0.000 0.800 7 E CB -0.680 29.079 29.700 0.098 0.000 0.746 7 E HN -0.588 7.999 8.360 -0.004 -0.230 0.452 8 L N -0.552 120.651 121.223 -0.033 0.000 2.046 8 L HA -0.334 3.754 4.340 -0.420 0.000 0.208 8 L C 1.467 178.201 176.870 -0.228 0.000 1.077 8 L CA 3.236 57.886 54.840 -0.317 0.000 0.747 8 L CB -0.634 41.063 42.059 -0.603 0.000 0.896 8 L HN -0.246 7.958 8.230 -0.043 0.000 0.432 9 A N -1.364 121.369 122.820 -0.145 0.000 1.883 9 A HA -0.346 3.936 4.320 -0.064 0.000 0.217 9 A C 2.286 179.844 177.584 -0.042 0.000 1.186 9 A CA 3.064 55.060 52.037 -0.067 0.000 0.624 9 A CB -0.715 18.273 19.000 -0.020 0.000 0.822 9 A HN -0.323 7.739 8.150 -0.146 0.000 0.444 10 R N -2.731 117.751 120.500 -0.030 0.000 2.092 10 R HA -0.312 4.024 4.340 -0.007 0.000 0.231 10 R C 2.591 178.878 176.300 -0.021 0.000 1.119 10 R CA 3.431 59.523 56.100 -0.013 0.000 0.970 10 R CB -0.043 30.258 30.300 0.002 0.000 0.864 10 R HN -0.461 7.791 8.270 -0.030 0.000 0.440 11 T N 2.950 117.485 114.554 -0.033 0.000 2.708 11 T HA -0.305 4.041 4.350 -0.007 0.000 0.266 11 T C 1.748 176.396 174.700 -0.087 0.000 1.037 11 T CA 5.235 67.312 62.100 -0.038 0.000 1.146 11 T CB -0.404 68.447 68.868 -0.028 0.000 0.865 11 T HN -0.436 7.783 8.240 -0.035 0.000 0.435 12 L N -0.219 120.927 121.223 -0.129 0.000 2.083 12 L HA -0.417 3.825 4.340 -0.163 0.000 0.209 12 L C 1.399 178.212 176.870 -0.095 0.000 1.083 12 L CA 3.051 57.808 54.840 -0.138 0.000 0.752 12 L CB -0.590 41.388 42.059 -0.135 0.000 0.899 12 L HN -0.048 8.093 8.230 -0.148 0.000 0.433 13 K N -0.717 119.656 120.400 -0.046 0.000 2.026 13 K HA -0.349 3.968 4.320 -0.004 0.000 0.208 13 K C 2.933 179.520 176.600 -0.021 0.000 1.048 13 K CA 3.287 59.565 56.287 -0.015 0.000 0.929 13 K CB -0.328 32.176 32.500 0.007 0.000 0.713 13 K HN -0.482 7.743 8.250 -0.043 0.000 0.439 14 R N -1.244 119.241 120.500 -0.025 0.000 2.120 14 R HA -0.243 4.091 4.340 -0.011 0.000 0.234 14 R C 1.956 178.236 176.300 -0.034 0.000 1.123 14 R CA 2.653 58.740 56.100 -0.020 0.000 0.975 14 R CB -0.069 30.223 30.300 -0.014 0.000 0.866 14 R HN -0.441 7.813 8.270 -0.027 0.000 0.446 15 L N -3.695 117.491 121.223 -0.063 0.000 2.612 15 L HA 0.091 4.388 4.340 -0.071 0.000 0.230 15 L C -0.499 176.304 176.870 -0.112 0.000 1.140 15 L CA -0.206 54.579 54.840 -0.091 0.000 0.896 15 L CB -0.128 41.858 42.059 -0.123 0.000 1.065 15 L HN -0.619 7.439 8.230 -0.070 0.130 0.447 16 G N -1.674 107.085 108.800 -0.069 0.000 2.132 16 G HA2 -0.402 3.565 3.960 0.011 0.000 0.228 16 G HA3 -0.402 3.541 3.960 -0.030 0.000 0.228 16 G C 0.114 175.003 174.900 -0.019 0.000 1.000 16 G CA 0.625 45.708 45.100 -0.027 0.000 0.693 16 G HN -0.281 7.795 8.290 -0.052 0.183 0.515 17 M N -2.523 117.026 119.600 -0.085 0.000 2.514 17 M HA -0.056 4.347 4.480 -0.127 0.000 0.258 17 M C 0.052 176.462 176.300 0.183 0.000 1.119 17 M CA 0.249 55.472 55.300 -0.129 0.000 1.111 17 M CB -0.035 32.262 32.600 -0.506 0.000 1.390 17 M HN -0.633 7.600 8.290 -0.095 0.000 0.475 18 D N -0.208 120.281 120.400 0.149 0.000 2.349 18 D HA -0.178 4.606 4.640 0.241 0.000 0.266 18 D C 1.177 177.591 176.300 0.189 0.000 1.293 18 D CA 1.767 55.879 54.000 0.186 0.000 0.926 18 D CB -0.822 40.044 40.800 0.111 0.000 1.090 18 D HN -0.303 8.080 8.370 0.084 0.037 0.502 19 G N 5.476 114.408 108.800 0.218 0.000 2.157 19 G HA2 -0.417 3.640 3.960 0.100 0.000 0.248 19 G HA3 -0.417 3.601 3.960 0.098 0.000 0.248 19 G C -0.601 174.378 174.900 0.133 0.000 0.979 19 G CA -0.053 45.128 45.100 0.135 0.000 0.650 19 G HN 0.193 8.643 8.290 0.266 0.000 0.529 20 Y N 3.819 124.230 120.300 0.185 0.000 2.729 20 Y HA -0.346 4.264 4.550 0.100 0.000 0.331 20 Y C 0.627 176.608 175.900 0.135 0.000 1.208 20 Y CA 1.501 59.699 58.100 0.164 0.000 1.521 20 Y CB 0.385 38.959 38.460 0.190 0.000 1.233 20 Y HN -0.804 7.587 8.280 0.450 0.160 0.539 21 R N 4.932 125.061 120.500 -0.617 0.000 3.301 21 R HA -0.408 3.723 4.340 -0.348 0.000 0.249 21 R C -0.508 175.686 176.300 -0.177 0.000 0.964 21 R CA 0.989 56.860 56.100 -0.381 0.000 0.653 21 R CB -2.768 27.304 30.300 -0.380 0.000 1.043 21 R HN 0.677 8.461 8.270 -0.810 0.000 0.454 22 G N -5.672 103.057 108.800 -0.119 0.000 2.179 22 G HA2 -0.346 3.579 3.960 -0.058 0.000 0.260 22 G HA3 -0.346 3.558 3.960 -0.092 0.000 0.260 22 G C -0.461 174.391 174.900 -0.081 0.000 0.977 22 G CA -0.167 44.885 45.100 -0.081 0.000 0.641 22 G HN -0.137 8.064 8.290 -0.116 0.019 0.533 23 I N 2.865 123.388 120.570 -0.078 0.000 2.307 23 I HA 0.108 4.132 4.170 -0.243 0.000 0.289 23 I C -0.787 175.291 176.117 -0.065 0.000 1.021 23 I CA -1.300 59.877 61.300 -0.205 0.000 1.224 23 I CB 0.466 38.155 38.000 -0.519 0.000 1.376 23 I HN -0.525 7.508 8.210 -0.023 0.164 0.470 24 S N 6.550 122.218 115.700 -0.053 0.000 2.579 24 S HA 0.030 4.560 4.470 0.100 0.000 0.275 24 S C 1.178 175.862 174.600 0.141 0.000 1.345 24 S CA -0.526 57.711 58.200 0.061 0.000 1.031 24 S CB 1.352 64.588 63.200 0.059 0.000 0.892 24 S HN 0.250 8.512 8.310 -0.081 0.000 0.529 25 L N 2.581 123.939 121.223 0.225 0.000 2.043 25 L HA -0.399 4.217 4.340 0.459 0.000 0.212 25 L C 1.854 178.868 176.870 0.240 0.000 1.075 25 L CA 3.698 58.712 54.840 0.289 0.000 0.752 25 L CB -0.435 41.733 42.059 0.181 0.000 0.891 25 L HN -0.149 8.356 8.230 0.185 -0.165 0.432 26 A N -3.455 119.471 122.820 0.177 0.000 1.972 26 A HA -0.406 4.048 4.320 0.223 0.000 0.219 26 A C 2.029 179.704 177.584 0.152 0.000 1.169 26 A CA 2.985 55.139 52.037 0.194 0.000 0.635 26 A CB -0.964 18.155 19.000 0.198 0.000 0.810 26 A HN 0.245 8.471 8.150 0.156 0.017 0.446 27 N N -1.436 117.324 118.700 0.100 0.000 2.166 27 N HA -0.263 4.582 4.740 0.175 0.000 0.186 27 N C 1.919 177.441 175.510 0.019 0.000 1.019 27 N CA 3.640 56.736 53.050 0.077 0.000 0.856 27 N CB -0.151 38.319 38.487 -0.028 0.000 0.993 27 N HN -0.603 7.825 8.380 0.081 0.000 0.426 28 W N -0.860 120.455 121.300 0.024 0.000 2.409 28 W HA -0.298 4.299 4.660 -0.104 0.000 0.299 28 W C 1.888 178.429 176.519 0.038 0.000 1.203 28 W CA 3.034 60.364 57.345 -0.024 0.000 1.298 28 W CB -0.213 29.227 29.460 -0.033 0.000 1.127 28 W HN -0.915 7.252 8.180 0.124 0.087 0.528 29 M N -1.168 118.582 119.600 0.250 0.000 2.080 29 M HA -0.439 4.151 4.480 0.183 0.000 0.260 29 M C 2.431 178.693 176.300 -0.063 0.000 1.068 29 M CA 2.756 58.139 55.300 0.138 0.000 1.109 29 M CB -1.189 31.505 32.600 0.157 0.000 1.342 29 M HN -0.047 8.400 8.290 0.262 0.000 0.405 30 c N -0.073 118.317 118.600 -0.349 0.000 2.429 30 c HA -0.315 3.540 4.570 -1.192 0.000 0.277 30 c C 1.976 176.036 174.090 -0.050 0.000 1.262 30 c CA 3.552 59.526 56.329 -0.592 0.000 1.733 30 c CB -1.765 40.502 42.510 -0.406 0.000 2.010 30 c HN -0.151 7.945 8.230 -0.222 0.000 0.483 31 L N 1.303 122.574 121.223 0.080 0.000 1.970 31 L HA -0.347 4.077 4.340 0.141 0.000 0.212 31 L C 1.386 178.307 176.870 0.086 0.000 1.071 31 L CA 3.381 58.281 54.840 0.101 0.000 0.751 31 L CB -0.347 41.693 42.059 -0.032 0.000 0.889 31 L HN -0.358 7.926 8.230 0.090 0.000 0.432 32 A N -1.999 120.915 122.820 0.157 0.000 1.908 32 A HA -0.307 4.190 4.320 0.048 -0.149 0.218 32 A C 2.196 179.722 177.584 -0.096 0.000 1.181 32 A CA 2.997 55.086 52.037 0.087 0.000 0.627 32 A CB -0.839 18.240 19.000 0.133 0.000 0.818 32 A HN -0.225 8.062 8.150 0.229 0.000 0.445 33 K N -1.469 118.790 120.400 -0.235 0.000 2.057 33 K HA -0.233 3.304 4.320 -1.305 0.000 0.207 33 K C 2.551 178.781 176.600 -0.617 0.000 1.049 33 K CA 2.917 58.729 56.287 -0.791 0.000 0.931 33 K CB -0.201 31.838 32.500 -0.768 0.000 0.714 33 K HN -0.245 7.939 8.250 -0.088 0.014 0.440 34 W N -2.412 118.781 121.300 -0.178 0.000 2.658 34 W HA -0.121 4.477 4.660 -0.103 0.000 0.263 34 W C 2.111 178.593 176.519 -0.061 0.000 1.274 34 W CA 1.726 59.009 57.345 -0.103 0.000 1.343 34 W CB 0.223 29.637 29.460 -0.076 0.000 1.106 34 W HN -0.508 7.632 8.180 -0.067 0.000 0.615 35 E N -0.655 119.616 120.200 0.118 0.000 2.046 35 E HA -0.157 4.280 4.350 0.145 0.000 0.190 35 E C 1.452 178.078 176.600 0.044 0.000 0.982 35 E CA 2.351 58.811 56.400 0.099 0.000 0.800 35 E CB 0.157 29.908 29.700 0.085 0.000 0.756 35 E HN -0.201 8.209 8.360 0.084 0.000 0.449 36 S N -5.620 110.057 115.700 -0.038 0.000 2.744 36 S HA 0.125 4.585 4.470 -0.017 0.000 0.265 36 S C 0.920 175.450 174.600 -0.117 0.000 1.065 36 S CA 0.250 58.420 58.200 -0.049 0.000 1.191 36 S CB 2.625 65.804 63.200 -0.035 0.000 1.150 36 S HN -0.487 7.772 8.310 -0.084 0.000 0.646 37 G N 4.363 113.004 108.800 -0.265 0.000 2.305 37 G HA2 -0.376 3.275 3.960 -0.694 0.000 0.287 37 G HA3 -0.376 3.404 3.960 -0.300 0.000 0.287 37 G C -0.568 174.164 174.900 -0.279 0.000 1.036 37 G CA 1.258 46.105 45.100 -0.422 0.000 0.887 37 G HN -0.312 7.805 8.290 -0.288 0.000 0.505 38 Y N -8.523 111.728 120.300 -0.082 0.000 4.272 38 Y HA -0.532 3.942 4.550 -0.127 0.000 0.232 38 Y C -1.616 174.304 175.900 0.032 0.000 1.149 38 Y CA -0.091 57.978 58.100 -0.052 0.000 1.961 38 Y CB -3.325 35.138 38.460 0.005 0.000 1.611 38 Y HN -0.484 7.644 8.280 -0.219 0.021 0.682 39 N N -0.246 118.516 118.700 0.104 0.000 2.444 39 N HA 0.440 5.420 4.740 0.119 -0.168 0.262 39 N C 1.042 176.590 175.510 0.063 0.000 0.974 39 N CA -1.906 51.196 53.050 0.086 0.000 0.933 39 N CB 1.737 40.247 38.487 0.038 0.000 1.137 39 N HN -0.919 7.453 8.380 0.038 0.031 0.498 40 T N 4.714 119.324 114.554 0.094 0.000 3.055 40 T HA -0.155 4.217 4.350 0.037 0.000 0.265 40 T C 0.891 175.631 174.700 0.067 0.000 1.111 40 T CA 1.979 64.123 62.100 0.073 0.000 1.118 40 T CB 0.315 69.252 68.868 0.114 0.000 0.909 40 T HN 0.522 8.834 8.240 0.121 0.000 0.501 41 R N 0.741 121.276 120.500 0.058 0.000 2.334 41 R HA 0.161 4.547 4.340 0.077 0.000 0.216 41 R C -0.275 176.057 176.300 0.054 0.000 0.905 41 R CA -1.290 54.846 56.100 0.060 0.000 1.064 41 R CB -0.274 30.052 30.300 0.043 0.000 1.046 41 R HN -0.437 8.088 8.270 0.053 -0.223 0.508 42 A N 2.636 125.483 122.820 0.045 0.000 2.546 42 A HA -0.068 4.265 4.320 0.022 0.000 0.243 42 A C -1.713 175.882 177.584 0.017 0.000 1.063 42 A CA 1.046 53.101 52.037 0.030 0.000 0.757 42 A CB 0.136 19.151 19.000 0.025 0.000 0.991 42 A HN -0.570 7.545 8.150 0.045 0.063 0.503 43 T N -1.583 112.962 114.554 -0.016 0.000 2.909 43 T HA 0.824 5.290 4.350 -0.151 -0.207 0.299 43 T C -0.798 173.867 174.700 -0.060 0.000 1.073 43 T CA -2.238 59.802 62.100 -0.099 0.000 0.999 43 T CB 3.233 72.022 68.868 -0.132 0.000 1.098 43 T HN -0.172 8.065 8.240 -0.004 0.000 0.477 44 N N 3.347 121.997 118.700 -0.083 0.000 2.500 44 N HA 0.231 4.987 4.740 0.026 0.000 0.291 44 N C -1.980 173.543 175.510 0.021 0.000 1.092 44 N CA 0.113 53.161 53.050 -0.002 0.000 0.890 44 N CB 3.850 42.350 38.487 0.021 0.000 1.466 44 N HN 0.216 8.500 8.380 -0.161 0.000 0.507 45 Y N 5.821 126.088 120.300 -0.055 0.000 2.335 45 Y HA -0.020 4.505 4.550 -0.041 0.000 0.331 45 Y C -0.605 175.295 175.900 -0.001 0.000 1.094 45 Y CA 0.446 58.528 58.100 -0.031 0.000 1.253 45 Y CB 0.832 39.281 38.460 -0.018 0.000 1.203 45 Y HN 0.423 8.814 8.280 0.185 0.000 0.508 46 N N 8.640 126.951 118.700 -0.648 0.000 2.699 46 N HA 0.172 4.716 4.740 -0.327 0.000 0.232 46 N C -0.964 174.054 175.510 -0.820 0.000 1.027 46 N CA -0.728 52.012 53.050 -0.516 0.000 0.920 46 N CB -0.191 38.142 38.487 -0.257 0.000 1.148 46 N HN 0.136 8.120 8.380 -0.661 0.000 0.509 47 A N 2.960 125.392 122.820 -0.647 0.000 2.032 47 A HA -0.275 3.803 4.320 -0.404 0.000 0.221 47 A C 0.459 177.942 177.584 -0.169 0.000 1.165 47 A CA 2.367 54.212 52.037 -0.320 0.000 0.645 47 A CB -0.509 18.503 19.000 0.020 0.000 0.807 47 A HN 0.015 7.907 8.150 -0.430 0.000 0.453 48 G N -3.614 105.093 108.800 -0.154 0.000 2.421 48 G HA2 -0.256 3.676 3.960 -0.046 0.000 0.216 48 G HA3 -0.256 3.662 3.960 -0.070 0.000 0.216 48 G C 0.178 175.038 174.900 -0.067 0.000 1.171 48 G CA 1.081 46.135 45.100 -0.078 0.000 0.775 48 G HN -0.013 8.120 8.290 -0.183 0.047 0.543 49 D N -1.475 118.864 120.400 -0.102 0.000 2.540 49 D HA 0.048 4.669 4.640 -0.031 0.000 0.229 49 D C -0.326 175.945 176.300 -0.049 0.000 1.250 49 D CA -0.802 53.164 54.000 -0.056 0.000 0.817 49 D CB 1.152 41.930 40.800 -0.037 0.000 1.060 49 D HN -0.668 7.607 8.370 -0.158 0.000 0.508 50 R N -5.251 115.186 120.500 -0.105 0.000 3.989 50 R HA -0.509 3.835 4.340 0.006 0.000 0.377 50 R C -1.346 174.996 176.300 0.070 0.000 1.158 50 R CA 1.588 57.698 56.100 0.016 0.000 1.035 50 R CB -2.554 27.811 30.300 0.108 0.000 1.557 50 R HN 0.056 8.210 8.270 -0.194 0.000 0.551 51 S N -2.064 113.618 115.700 -0.031 0.000 2.707 51 S HA 0.522 5.071 4.470 0.132 0.000 0.276 51 S C -0.574 174.058 174.600 0.053 0.000 1.179 51 S CA -1.037 57.200 58.200 0.061 0.000 0.992 51 S CB 2.582 65.814 63.200 0.053 0.000 1.030 51 S HN -0.698 7.717 8.310 -0.105 -0.168 0.554 52 T N 1.636 116.285 114.554 0.158 0.000 2.909 52 T HA 0.555 5.075 4.350 0.018 -0.159 0.299 52 T C -1.632 173.085 174.700 0.028 0.000 1.073 52 T CA -0.144 61.989 62.100 0.055 0.000 0.999 52 T CB 3.566 72.428 68.868 -0.010 0.000 1.098 52 T HN 0.064 8.441 8.240 0.229 0.000 0.477 53 D N 3.400 123.747 120.400 -0.088 0.000 2.217 53 D HA 0.428 5.357 4.640 0.199 -0.170 0.243 53 D C -1.244 174.972 176.300 -0.142 0.000 1.054 53 D CA -0.816 53.206 54.000 0.036 0.000 0.838 53 D CB 2.264 43.130 40.800 0.110 0.000 1.162 53 D HN 0.455 8.759 8.370 -0.110 0.000 0.472 54 Y N 1.147 121.551 120.300 0.174 0.000 2.341 54 Y HA 0.156 4.780 4.550 0.124 0.000 0.338 54 Y C 0.407 176.390 175.900 0.138 0.000 0.965 54 Y CA -0.830 57.355 58.100 0.143 0.000 1.108 54 Y CB 2.576 41.117 38.460 0.135 0.000 1.180 54 Y HN 0.049 8.627 8.280 0.394 -0.062 0.458 55 G N 5.136 114.061 108.800 0.208 0.000 2.642 55 G HA2 -0.438 3.790 3.960 0.108 0.000 0.231 55 G HA3 -0.438 3.771 3.960 0.149 -0.159 0.231 55 G C 0.026 174.956 174.900 0.050 0.000 1.338 55 G CA 0.048 45.227 45.100 0.132 0.000 0.883 55 G HN 0.637 9.024 8.290 0.162 0.000 0.570 56 I N 0.401 120.921 120.570 -0.084 0.000 2.394 56 I HA -0.260 3.959 4.170 -0.143 -0.134 0.251 56 I C 0.386 176.302 176.117 -0.335 0.000 1.136 56 I CA 1.973 63.112 61.300 -0.268 0.000 1.425 56 I CB 0.409 38.114 38.000 -0.492 0.000 1.079 56 I HN 0.505 8.662 8.210 -0.087 0.000 0.425 57 F N -4.996 114.972 119.950 0.030 0.000 2.727 57 F HA -0.055 4.400 4.527 -0.120 0.000 0.302 57 F C -1.273 174.623 175.800 0.161 0.000 1.097 57 F CA -1.659 56.333 58.000 -0.013 0.000 1.330 57 F CB -0.766 38.222 39.000 -0.019 0.000 1.084 57 F HN -0.324 7.893 8.300 -0.139 0.000 0.578 58 Q N -4.350 115.638 119.800 0.314 0.000 2.447 58 Q HA -0.424 4.176 4.340 0.269 -0.099 0.348 58 Q C -0.833 175.453 176.000 0.477 0.000 1.421 58 Q CA 1.069 57.072 55.803 0.334 0.000 0.978 58 Q CB -2.676 26.221 28.738 0.266 0.000 1.191 58 Q HN -0.426 7.786 8.270 0.219 0.188 0.371 59 I N -1.184 119.670 120.570 0.473 0.000 2.395 59 I HA -0.075 4.354 4.170 0.431 0.000 0.289 59 I C -0.460 175.926 176.117 0.447 0.000 1.023 59 I CA -0.299 61.265 61.300 0.441 0.000 1.350 59 I CB 1.098 39.319 38.000 0.370 0.000 1.409 59 I HN -0.581 7.892 8.210 0.438 0.000 0.507 60 N N 6.125 125.100 118.700 0.459 0.000 2.518 60 N HA 0.230 5.444 4.740 0.362 -0.256 0.283 60 N C 1.218 176.963 175.510 0.392 0.000 1.119 60 N CA -0.290 52.999 53.050 0.399 0.000 0.983 60 N CB 1.772 40.443 38.487 0.307 0.000 1.139 60 N HN 0.139 8.811 8.380 0.487 0.000 0.465 61 S N 5.059 120.958 115.700 0.333 0.000 2.515 61 S HA -0.150 4.456 4.470 0.226 0.000 0.231 61 S C 0.893 175.557 174.600 0.107 0.000 0.987 61 S CA 2.342 60.688 58.200 0.244 0.000 0.936 61 S CB 0.356 63.744 63.200 0.314 0.000 0.766 61 S HN 0.363 8.876 8.310 0.339 0.000 0.528 62 R N 0.106 120.656 120.500 0.084 0.000 2.093 62 R HA -0.198 4.145 4.340 0.006 0.000 0.224 62 R C 0.524 176.764 176.300 -0.100 0.000 1.101 62 R CA 3.038 59.142 56.100 0.008 0.000 0.979 62 R CB 0.545 30.861 30.300 0.028 0.000 0.877 62 R HN -0.318 8.277 8.270 0.128 -0.248 0.441 63 Y N -2.559 117.529 120.300 -0.353 0.000 2.558 63 Y HA 0.009 4.240 4.550 -0.532 0.000 0.273 63 Y C 0.462 175.898 175.900 -0.774 0.000 1.100 63 Y CA 2.715 60.361 58.100 -0.757 0.000 1.276 63 Y CB 2.384 40.082 38.460 -1.270 0.000 1.196 63 Y HN -0.795 7.423 8.280 -0.103 0.000 0.527 64 W N -3.928 117.414 121.300 0.069 0.000 2.798 64 W HA 0.167 4.847 4.660 0.032 0.000 0.260 64 W C -0.962 175.547 176.519 -0.016 0.000 1.165 64 W CA 1.398 58.772 57.345 0.047 0.000 1.501 64 W CB 2.593 32.108 29.460 0.093 0.000 1.023 64 W HN -0.597 7.553 8.180 -0.049 0.000 0.615 65 c N -6.823 111.872 118.600 0.158 0.000 3.044 65 c HA 0.814 5.685 4.570 0.037 -0.279 0.315 65 c C -1.427 172.651 174.090 -0.020 0.000 1.320 65 c CA -3.193 53.163 56.329 0.045 0.000 1.582 65 c CB 3.228 45.744 42.510 0.009 0.000 2.039 65 c HN -0.787 7.547 8.230 0.174 0.000 0.466 66 N N 0.601 119.271 118.700 -0.050 0.000 2.425 66 N HA 0.130 4.848 4.740 -0.037 0.000 0.268 66 N C -0.533 174.930 175.510 -0.079 0.000 0.991 66 N CA -0.484 52.536 53.050 -0.050 0.000 0.931 66 N CB 2.087 40.553 38.487 -0.035 0.000 1.130 66 N HN 0.104 8.456 8.380 -0.048 0.000 0.493 67 D N 6.179 126.553 120.400 -0.043 0.000 2.469 67 D HA 0.151 4.758 4.640 -0.055 0.000 0.213 67 D C 0.425 176.741 176.300 0.027 0.000 1.135 67 D CA -1.398 52.591 54.000 -0.018 0.000 0.834 67 D CB 0.572 41.399 40.800 0.044 0.000 1.009 67 D HN 0.449 8.812 8.370 -0.011 0.000 0.507 68 G N 1.316 110.127 108.800 0.018 0.000 2.304 68 G HA2 -0.298 3.668 3.960 0.010 0.000 0.252 68 G HA3 -0.298 3.673 3.960 0.018 0.000 0.252 68 G C 0.268 175.189 174.900 0.035 0.000 1.014 68 G CA 1.174 46.286 45.100 0.019 0.000 0.619 68 G HN -0.422 8.057 8.290 0.009 -0.183 0.525 69 K N -1.108 119.328 120.400 0.060 0.000 2.387 69 K HA 0.216 4.569 4.320 0.056 0.000 0.203 69 K C -0.320 176.336 176.600 0.094 0.000 1.030 69 K CA -0.560 55.771 56.287 0.073 0.000 1.099 69 K CB 1.291 33.840 32.500 0.083 0.000 0.863 69 K HN -0.513 7.898 8.250 0.072 -0.118 0.529 70 T N 4.165 118.769 114.554 0.085 0.000 2.756 70 T HA 0.489 4.901 4.350 0.103 0.000 0.290 70 T C -2.088 172.639 174.700 0.046 0.000 0.985 70 T CA -2.164 59.987 62.100 0.084 0.000 0.955 70 T CB 0.964 69.890 68.868 0.097 0.000 0.930 70 T HN -0.715 7.631 8.240 0.071 -0.064 0.451 71 P HA -0.025 4.407 4.420 0.019 0.000 0.271 71 P C 0.718 178.022 177.300 0.008 0.000 1.218 71 P CA -0.087 63.027 63.100 0.023 0.000 0.780 71 P CB 0.891 32.606 31.700 0.026 0.000 0.901 72 G N 1.805 110.603 108.800 -0.004 0.000 2.186 72 G HA2 -0.386 3.562 3.960 -0.020 0.000 0.266 72 G HA3 -0.386 3.566 3.960 -0.014 0.000 0.266 72 G C -0.363 174.514 174.900 -0.038 0.000 0.982 72 G CA 0.324 45.414 45.100 -0.018 0.000 0.670 72 G HN 0.349 8.638 8.290 -0.002 0.000 0.533 73 A N -0.331 122.466 122.820 -0.037 0.000 2.466 73 A HA 0.153 4.564 4.320 -0.075 -0.136 0.238 73 A C -0.215 177.293 177.584 -0.126 0.000 1.074 73 A CA 0.285 52.280 52.037 -0.069 0.000 0.774 73 A CB 1.477 20.455 19.000 -0.037 0.000 1.015 73 A HN -0.697 7.371 8.150 -0.021 0.070 0.498 74 V N -0.892 118.882 119.914 -0.232 0.000 3.204 74 V HA 0.277 4.265 4.120 -0.219 0.000 0.316 74 V C -1.433 174.456 176.094 -0.342 0.000 1.160 74 V CA -2.528 59.583 62.300 -0.315 0.000 1.044 74 V CB 2.498 34.040 31.823 -0.469 0.000 1.136 74 V HN 0.092 8.124 8.190 -0.264 0.000 0.455 75 N N -0.475 118.045 118.700 -0.300 0.000 2.733 75 N HA 0.105 4.757 4.740 -0.147 0.000 0.271 75 N C -0.345 175.090 175.510 -0.126 0.000 1.720 75 N CA -0.689 52.261 53.050 -0.165 0.000 0.803 75 N CB -0.581 37.864 38.487 -0.072 0.000 1.208 75 N HN 0.098 8.296 8.380 -0.304 0.000 0.498 76 A N 0.895 123.582 122.820 -0.222 0.000 2.015 76 A HA -0.078 4.196 4.320 -0.077 0.000 0.219 76 A C 0.875 178.538 177.584 0.131 0.000 1.163 76 A CA 2.633 54.633 52.037 -0.061 0.000 0.646 76 A CB 0.010 18.948 19.000 -0.103 0.000 0.806 76 A HN 0.152 8.077 8.150 -0.374 0.000 0.448 77 c N -4.461 114.212 118.600 0.122 0.000 2.618 77 c HA -0.078 4.413 4.570 -0.132 0.000 0.264 77 c C 0.058 173.881 174.090 -0.446 0.000 1.334 77 c CA -0.131 56.139 56.329 -0.097 0.000 1.731 77 c CB -2.074 40.441 42.510 0.008 0.000 1.852 77 c HN -0.404 7.895 8.230 0.160 0.028 0.566 78 H N -3.654 115.442 119.070 0.043 0.000 2.592 78 H HA -0.471 4.219 4.556 -0.008 -0.139 0.323 78 H C -1.855 173.479 175.328 0.011 0.000 1.117 78 H CA 0.883 56.938 56.048 0.011 0.000 1.120 78 H CB -3.641 26.125 29.762 0.007 0.000 1.561 78 H HN -0.155 8.016 8.280 0.057 0.144 0.409 79 L N -0.938 120.312 121.223 0.045 0.000 2.434 79 L HA 0.323 4.690 4.340 0.046 0.000 0.260 79 L C -0.533 176.333 176.870 -0.007 0.000 0.983 79 L CA -1.776 53.075 54.840 0.019 0.000 0.820 79 L CB 4.624 46.673 42.059 -0.018 0.000 1.361 79 L HN -0.305 8.221 8.230 0.030 -0.279 0.410 80 S N 1.144 116.832 115.700 -0.019 0.000 2.560 80 S HA 0.026 4.619 4.470 -0.062 -0.160 0.284 80 S C 1.948 176.477 174.600 -0.118 0.000 1.327 80 S CA 0.472 58.637 58.200 -0.060 0.000 1.055 80 S CB 0.641 63.815 63.200 -0.044 0.000 0.868 80 S HN 0.265 8.573 8.310 -0.004 0.000 0.506 81 c N 6.903 125.361 118.600 -0.237 0.000 2.410 81 c HA -0.310 4.051 4.570 -0.349 0.000 0.281 81 c C 2.254 176.134 174.090 -0.350 0.000 1.318 81 c CA 2.742 58.783 56.329 -0.480 0.000 1.776 81 c CB -2.233 39.569 42.510 -1.180 0.000 1.942 81 c HN 0.747 8.728 8.230 -0.224 0.115 0.508 82 S N 1.263 116.850 115.700 -0.188 0.000 2.420 82 S HA -0.338 4.118 4.470 -0.023 0.000 0.237 82 S C 1.287 175.878 174.600 -0.015 0.000 1.023 82 S CA 2.845 61.013 58.200 -0.055 0.000 0.991 82 S CB -0.369 62.818 63.200 -0.021 0.000 0.792 82 S HN -0.397 7.783 8.310 -0.177 0.024 0.488 83 A N 0.351 123.155 122.820 -0.026 0.000 2.067 83 A HA -0.165 4.161 4.320 0.010 0.000 0.219 83 A C 1.427 179.027 177.584 0.026 0.000 1.158 83 A CA 2.182 54.221 52.037 0.002 0.000 0.661 83 A CB -0.463 18.537 19.000 -0.001 0.000 0.801 83 A HN -0.355 7.624 8.150 -0.051 0.140 0.452 84 L N -4.450 116.793 121.223 0.034 0.000 2.611 84 L HA -0.005 4.386 4.340 0.084 0.000 0.229 84 L C -0.801 176.144 176.870 0.126 0.000 1.137 84 L CA 0.059 54.955 54.840 0.093 0.000 0.901 84 L CB -0.459 41.685 42.059 0.142 0.000 1.098 84 L HN -0.414 7.653 8.230 -0.001 0.162 0.456 85 L N -4.398 116.888 121.223 0.105 0.000 2.959 85 L HA 0.494 5.129 4.340 0.119 -0.222 0.259 85 L C -0.171 176.741 176.870 0.071 0.000 1.185 85 L CA -1.615 53.291 54.840 0.110 0.000 0.998 85 L CB 0.181 42.324 42.059 0.139 0.000 1.337 85 L HN -0.793 7.305 8.230 0.077 0.178 0.555 86 Q N 0.252 120.086 119.800 0.057 0.000 2.368 86 Q HA -0.087 4.275 4.340 0.036 0.000 0.237 86 Q C 0.025 176.055 176.000 0.049 0.000 0.987 86 Q CA 0.279 56.107 55.803 0.043 0.000 0.896 86 Q CB 0.999 29.758 28.738 0.035 0.000 1.241 86 Q HN -0.905 7.400 8.270 0.058 0.000 0.485 87 D N -1.134 119.284 120.400 0.029 0.000 2.117 87 D HA -0.199 4.458 4.640 0.029 0.000 0.197 87 D C 0.526 176.869 176.300 0.070 0.000 0.987 87 D CA 2.140 56.152 54.000 0.019 0.000 0.829 87 D CB 0.161 40.937 40.800 -0.040 0.000 0.961 87 D HN 0.178 8.559 8.370 0.018 0.000 0.460 88 N N -1.025 117.708 118.700 0.054 0.000 2.442 88 N HA -0.099 4.701 4.740 0.100 0.000 0.265 88 N C 0.237 175.789 175.510 0.070 0.000 1.138 88 N CA 0.103 53.196 53.050 0.070 0.000 0.956 88 N CB 0.689 39.197 38.487 0.035 0.000 1.067 88 N HN -0.173 8.227 8.380 0.034 0.000 0.474 89 I N -1.254 119.363 120.570 0.078 0.000 3.810 89 I HA 0.282 4.468 4.170 0.027 0.000 0.322 89 I C 0.093 176.209 176.117 -0.003 0.000 1.288 89 I CA -0.283 61.029 61.300 0.020 0.000 1.143 89 I CB -0.805 37.155 38.000 -0.066 0.000 1.012 89 I HN 0.311 8.585 8.210 0.106 0.000 0.423 90 A N 2.859 125.678 122.820 -0.001 0.000 1.883 90 A HA -0.432 3.862 4.320 -0.042 0.000 0.217 90 A C 1.513 179.081 177.584 -0.027 0.000 1.186 90 A CA 3.940 55.962 52.037 -0.024 0.000 0.624 90 A CB -1.030 17.960 19.000 -0.016 0.000 0.822 90 A HN 0.267 8.685 8.150 0.012 -0.260 0.444 91 D N -1.419 118.976 120.400 -0.007 0.000 2.117 91 D HA -0.316 4.310 4.640 -0.024 0.000 0.197 91 D C 1.932 178.233 176.300 0.001 0.000 0.987 91 D CA 3.459 57.453 54.000 -0.009 0.000 0.829 91 D CB -0.796 40.006 40.800 0.004 0.000 0.961 91 D HN 0.332 8.704 8.370 0.002 0.000 0.460 92 A N 0.047 122.891 122.820 0.040 0.000 1.902 92 A HA -0.203 4.191 4.320 0.124 0.000 0.217 92 A C 2.190 179.847 177.584 0.121 0.000 1.181 92 A CA 2.829 54.937 52.037 0.118 0.000 0.623 92 A CB -0.738 18.341 19.000 0.133 0.000 0.818 92 A HN -0.046 8.124 8.150 0.034 0.000 0.443 93 V N -0.607 119.332 119.914 0.041 0.000 2.407 93 V HA -0.502 3.523 4.120 -0.159 0.000 0.248 93 V C 1.449 177.395 176.094 -0.246 0.000 1.055 93 V CA 4.649 66.872 62.300 -0.128 0.000 1.049 93 V CB -0.348 31.375 31.823 -0.168 0.000 0.662 93 V HN -0.032 8.176 8.190 0.029 0.000 0.455 94 A N -0.980 121.742 122.820 -0.164 0.000 1.930 94 A HA -0.372 3.810 4.320 -0.230 0.000 0.217 94 A C 1.261 178.746 177.584 -0.165 0.000 1.175 94 A CA 3.399 55.330 52.037 -0.177 0.000 0.627 94 A CB -0.966 17.966 19.000 -0.112 0.000 0.815 94 A HN -0.178 7.823 8.150 -0.112 0.081 0.443 95 c N -1.378 117.155 118.600 -0.113 0.000 2.466 95 c HA -0.235 4.280 4.570 -0.092 0.000 0.278 95 c C 1.547 175.546 174.090 -0.152 0.000 1.288 95 c CA 1.575 57.851 56.329 -0.089 0.000 1.722 95 c CB -2.597 39.912 42.510 -0.002 0.000 2.017 95 c HN -0.201 7.980 8.230 -0.082 0.000 0.488 96 A N 0.862 123.587 122.820 -0.159 0.000 1.908 96 A HA -0.459 3.843 4.320 -0.031 0.000 0.218 96 A C 1.855 179.343 177.584 -0.159 0.000 1.181 96 A CA 3.540 55.466 52.037 -0.185 0.000 0.627 96 A CB -0.781 17.846 19.000 -0.622 0.000 0.818 96 A HN 0.386 8.458 8.150 -0.130 0.000 0.445 97 K N -3.112 117.099 120.400 -0.315 0.000 2.103 97 K HA -0.424 3.800 4.320 -0.159 0.000 0.207 97 K C 2.175 178.762 176.600 -0.023 0.000 1.048 97 K CA 3.416 59.531 56.287 -0.287 0.000 0.930 97 K CB -0.086 31.973 32.500 -0.735 0.000 0.716 97 K HN -0.265 7.746 8.250 -0.398 0.000 0.444 98 R N -1.091 119.355 120.500 -0.091 0.000 2.073 98 R HA -0.217 4.162 4.340 0.065 0.000 0.229 98 R C 2.742 178.974 176.300 -0.114 0.000 1.120 98 R CA 2.416 58.509 56.100 -0.012 0.000 0.967 98 R CB -1.087 29.231 30.300 0.030 0.000 0.862 98 R HN -0.826 7.241 8.270 -0.145 0.116 0.436 99 V N 0.168 119.787 119.914 -0.491 0.000 2.282 99 V HA -0.432 2.756 4.120 -1.553 0.000 0.249 99 V C 1.815 177.691 176.094 -0.364 0.000 1.057 99 V CA 4.893 66.620 62.300 -0.956 0.000 1.032 99 V CB -0.112 30.940 31.823 -1.285 0.000 0.645 99 V HN -0.085 7.824 8.190 -0.468 0.000 0.447 100 V N -6.524 113.329 119.914 -0.103 0.000 3.380 100 V HA -0.118 3.956 4.120 -0.075 0.000 0.268 100 V C 0.500 176.627 176.094 0.054 0.000 1.168 100 V CA 1.491 63.803 62.300 0.020 0.000 1.156 100 V CB -0.721 31.200 31.823 0.163 0.000 0.785 100 V HN -0.626 7.541 8.190 -0.038 0.000 0.487 101 R N -1.627 118.926 120.500 0.087 0.000 2.280 101 R HA -0.176 4.205 4.340 0.068 0.000 0.207 101 R C 0.465 176.800 176.300 0.057 0.000 1.043 101 R CA 1.405 57.557 56.100 0.087 0.000 1.006 101 R CB -0.312 30.066 30.300 0.130 0.000 0.885 101 R HN -0.745 7.420 8.270 0.085 0.156 0.467 102 D N -0.315 120.115 120.400 0.050 0.000 2.354 102 D HA 0.357 5.029 4.640 0.052 0.000 0.247 102 D C -0.800 175.495 176.300 -0.009 0.000 1.138 102 D CA -1.656 52.369 54.000 0.043 0.000 0.958 102 D CB 0.151 41.005 40.800 0.089 0.000 1.144 102 D HN -0.865 7.479 8.370 0.037 0.048 0.458 103 P HA -0.242 4.162 4.420 -0.027 0.000 0.216 103 P C 0.647 177.919 177.300 -0.046 0.000 1.153 103 P CA 2.030 65.112 63.100 -0.029 0.000 0.858 103 P CB 0.333 32.017 31.700 -0.026 0.000 0.789 104 Q N -3.350 116.416 119.800 -0.056 0.000 2.226 104 Q HA -0.191 4.118 4.340 -0.053 0.000 0.204 104 Q C 1.167 177.102 176.000 -0.108 0.000 0.975 104 Q CA 0.960 56.721 55.803 -0.069 0.000 0.866 104 Q CB 0.127 28.822 28.738 -0.072 0.000 0.915 104 Q HN 0.027 8.265 8.270 -0.053 0.000 0.440 105 G N -1.227 107.502 108.800 -0.118 0.000 2.596 105 G HA2 -0.442 3.609 3.960 -0.121 0.000 0.295 105 G HA3 -0.442 3.409 3.960 -0.182 0.000 0.295 105 G C 0.154 174.926 174.900 -0.212 0.000 1.240 105 G CA 0.871 45.876 45.100 -0.159 0.000 0.985 105 G HN -0.434 7.747 8.290 -0.093 0.053 0.555 106 I N 4.638 124.988 120.570 -0.367 0.000 2.756 106 I HA -0.356 3.766 4.170 -0.081 0.000 0.262 106 I C 1.103 177.034 176.117 -0.310 0.000 1.225 106 I CA 1.559 62.588 61.300 -0.451 0.000 1.472 106 I CB -0.060 37.243 38.000 -1.162 0.000 1.094 106 I HN 0.245 8.192 8.210 -0.440 0.000 0.454 107 R N -0.650 119.691 120.500 -0.265 0.000 2.249 107 R HA -0.363 4.102 4.340 0.208 0.000 0.230 107 R C 1.311 177.654 176.300 0.071 0.000 1.121 107 R CA 2.788 58.905 56.100 0.029 0.000 0.997 107 R CB -0.861 29.468 30.300 0.048 0.000 0.867 107 R HN -0.600 7.430 8.270 -0.319 0.048 0.465 108 A N -1.663 121.123 122.820 -0.057 0.000 2.076 108 A HA -0.199 4.060 4.320 -0.101 0.000 0.220 108 A C -0.011 177.499 177.584 -0.124 0.000 1.160 108 A CA 1.726 53.659 52.037 -0.174 0.000 0.653 108 A CB -0.014 18.720 19.000 -0.443 0.000 0.801 108 A HN -0.604 7.422 8.150 -0.113 0.056 0.455 109 W N -2.144 119.179 121.300 0.040 0.000 2.316 109 W HA 0.143 4.864 4.660 0.101 0.000 0.308 109 W C -0.059 176.550 176.519 0.151 0.000 1.106 109 W CA -0.262 57.145 57.345 0.104 0.000 1.262 109 W CB 0.416 29.949 29.460 0.121 0.000 1.233 109 W HN -0.701 7.671 8.180 0.378 0.035 0.447 110 V N 6.116 126.212 119.914 0.303 0.000 2.490 110 V HA -0.427 3.814 4.120 0.201 0.000 0.250 110 V C 1.171 177.368 176.094 0.172 0.000 1.061 110 V CA 3.564 65.985 62.300 0.202 0.000 1.064 110 V CB -0.124 31.771 31.823 0.120 0.000 0.670 110 V HN 0.734 9.083 8.190 0.266 0.000 0.461 111 A N -0.462 122.484 122.820 0.210 0.000 1.972 111 A HA -0.254 4.086 4.320 0.033 0.000 0.219 111 A C 1.462 179.090 177.584 0.073 0.000 1.169 111 A CA 2.941 55.048 52.037 0.117 0.000 0.635 111 A CB -0.920 18.183 19.000 0.172 0.000 0.810 111 A HN 0.023 8.313 8.150 0.275 0.024 0.446 112 W N -1.331 119.992 121.300 0.039 0.000 2.379 112 W HA -0.338 4.291 4.660 -0.052 0.000 0.307 112 W C 1.311 177.805 176.519 -0.042 0.000 1.200 112 W CA 4.052 61.387 57.345 -0.017 0.000 1.297 112 W CB 0.082 29.542 29.460 0.000 0.000 1.140 112 W HN -0.696 7.725 8.180 0.429 0.016 0.507 113 R N -2.969 117.554 120.500 0.039 0.000 2.091 113 R HA -0.414 3.868 4.340 -0.345 -0.150 0.238 113 R C 2.113 178.253 176.300 -0.267 0.000 1.136 113 R CA 3.366 59.375 56.100 -0.151 0.000 0.959 113 R CB -0.522 29.816 30.300 0.065 0.000 0.856 113 R HN -0.831 7.629 8.270 0.317 0.000 0.437 114 N N -2.539 116.037 118.700 -0.206 0.000 2.106 114 N HA -0.131 4.481 4.740 -0.212 0.000 0.188 114 N C 1.660 176.941 175.510 -0.382 0.000 1.029 114 N CA 2.698 55.598 53.050 -0.249 0.000 0.848 114 N CB 0.174 38.538 38.487 -0.206 0.000 1.007 114 N HN -0.332 7.969 8.380 -0.131 0.000 0.423 115 R N -3.284 116.920 120.500 -0.494 0.000 2.373 115 R HA 0.361 4.306 4.340 -0.658 0.000 0.221 115 R C 1.043 177.052 176.300 -0.485 0.000 0.893 115 R CA 0.404 56.092 56.100 -0.686 0.000 1.049 115 R CB 0.269 29.775 30.300 -1.324 0.000 1.119 115 R HN -0.013 7.992 8.270 -0.442 0.000 0.535 116 c N -3.122 115.128 118.600 -0.583 0.000 2.854 116 c HA 0.240 4.613 4.570 -0.329 0.000 0.524 116 c C -0.522 173.108 174.090 -0.767 0.000 1.332 116 c CA 0.038 55.991 56.329 -0.626 0.000 2.553 116 c CB 1.951 43.979 42.510 -0.803 0.000 3.360 116 c HN -0.156 7.670 8.230 -0.672 0.000 0.541 117 Q N 3.006 122.087 119.800 -1.199 0.000 2.315 117 Q HA -0.267 3.458 4.340 -1.026 0.000 0.289 117 Q C -0.429 175.321 176.000 -0.417 0.000 1.044 117 Q CA 2.293 57.506 55.803 -0.983 0.000 0.920 117 Q CB 0.675 28.850 28.738 -0.939 0.000 1.214 117 Q HN -0.087 7.385 8.270 -1.330 0.000 0.392 118 N N -1.946 116.620 118.700 -0.224 0.000 2.800 118 N HA -0.306 4.393 4.740 -0.070 0.000 0.250 118 N C -0.625 174.824 175.510 -0.101 0.000 1.078 118 N CA 1.615 54.594 53.050 -0.118 0.000 0.804 118 N CB -1.041 37.380 38.487 -0.109 0.000 1.135 118 N HN 0.410 8.681 8.380 -0.181 0.000 0.565 119 R N -1.194 119.238 120.500 -0.113 0.000 2.856 119 R HA 0.211 4.519 4.340 -0.054 0.000 0.258 119 R C -1.081 175.216 176.300 -0.005 0.000 1.066 119 R CA -1.229 54.834 56.100 -0.062 0.000 1.045 119 R CB 1.492 31.747 30.300 -0.075 0.000 1.178 119 R HN -0.725 7.401 8.270 -0.149 0.054 0.499 120 D N 0.801 121.211 120.400 0.017 0.000 2.374 120 D HA 0.046 4.711 4.640 0.041 0.000 0.240 120 D C 0.750 177.103 176.300 0.088 0.000 1.229 120 D CA -0.235 53.789 54.000 0.040 0.000 0.895 120 D CB -0.180 40.632 40.800 0.020 0.000 1.046 120 D HN 0.189 8.562 8.370 0.007 0.000 0.498 121 V N 0.646 120.643 119.914 0.140 0.000 3.376 121 V HA 0.396 4.741 4.120 0.376 0.000 0.313 121 V C 0.748 176.996 176.094 0.256 0.000 1.393 121 V CA -0.693 61.787 62.300 0.300 0.000 1.125 121 V CB -0.046 31.967 31.823 0.317 0.000 1.037 121 V HN 0.087 8.346 8.190 0.114 0.000 0.440 122 R N 1.941 122.510 120.500 0.115 0.000 2.127 122 R HA -0.397 4.008 4.340 0.108 0.000 0.238 122 R C 1.885 178.204 176.300 0.032 0.000 1.134 122 R CA 3.629 59.776 56.100 0.078 0.000 0.975 122 R CB -0.602 29.724 30.300 0.043 0.000 0.865 122 R HN -0.622 7.854 8.270 0.088 -0.153 0.447 123 Q N -0.345 119.413 119.800 -0.070 0.000 2.234 123 Q HA -0.242 4.041 4.340 -0.094 0.000 0.206 123 Q C 2.337 178.231 176.000 -0.177 0.000 0.980 123 Q CA 2.464 58.167 55.803 -0.166 0.000 0.869 123 Q CB -1.027 27.542 28.738 -0.281 0.000 0.912 123 Q HN 0.166 8.359 8.270 -0.076 0.031 0.436 124 Y N -1.245 119.100 120.300 0.075 0.000 2.333 124 Y HA -0.259 4.347 4.550 0.093 0.000 0.290 124 Y C 1.797 177.733 175.900 0.060 0.000 1.144 124 Y CA 2.610 60.763 58.100 0.088 0.000 1.228 124 Y CB 0.298 38.833 38.460 0.125 0.000 0.985 124 Y HN -0.535 7.665 8.280 -0.059 0.045 0.542 125 V N -8.697 111.308 119.914 0.152 0.000 3.477 125 V HA 0.276 4.452 4.120 0.093 0.000 0.297 125 V C -0.917 175.209 176.094 0.054 0.000 1.433 125 V CA -2.216 60.144 62.300 0.100 0.000 1.052 125 V CB 0.415 32.303 31.823 0.108 0.000 0.895 125 V HN -0.794 7.442 8.190 0.138 0.036 0.438 126 Q N 3.627 123.448 119.800 0.034 0.000 2.247 126 Q HA -0.184 4.168 4.340 0.020 0.000 0.288 126 Q C 1.447 177.454 176.000 0.013 0.000 1.079 126 Q CA 1.578 57.390 55.803 0.016 0.000 0.932 126 Q CB -0.126 28.610 28.738 -0.004 0.000 1.133 126 Q HN -0.820 7.361 8.270 0.030 0.108 0.377 127 G N 4.552 113.360 108.800 0.013 0.000 2.179 127 G HA2 -0.361 3.605 3.960 0.009 0.000 0.260 127 G HA3 -0.361 3.603 3.960 0.007 0.000 0.260 127 G C 0.107 175.014 174.900 0.011 0.000 0.977 127 G CA 0.743 45.849 45.100 0.010 0.000 0.641 127 G HN 0.630 8.929 8.290 0.015 0.000 0.533 128 c N -0.034 118.575 118.600 0.015 0.000 2.618 128 c HA 0.086 4.661 4.570 0.008 0.000 0.264 128 c C 0.354 174.451 174.090 0.013 0.000 1.334 128 c CA -1.014 55.323 56.329 0.012 0.000 1.731 128 c CB -0.656 41.863 42.510 0.014 0.000 1.852 128 c HN -0.442 7.754 8.230 0.020 0.046 0.566 129 G N -0.529 108.280 108.800 0.015 0.000 2.182 129 G HA2 -0.378 3.591 3.960 0.015 0.000 0.248 129 G HA3 -0.378 3.589 3.960 0.012 0.000 0.248 129 G C -1.128 173.783 174.900 0.018 0.000 1.042 129 G CA 0.373 45.482 45.100 0.015 0.000 0.775 129 G HN 0.410 8.659 8.290 0.016 0.051 0.501 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.136 4.120 0.026 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 8.205 8.190 0.026 0.000 0.556