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 1iy4_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 4.243 4.320 -0.128 0.000 0.191 1 K C 0.000 176.576 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 1 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 2 V N 5.744 125.627 119.914 -0.052 0.000 2.353 2 V HA 0.098 4.568 4.120 0.174 -0.246 0.264 2 V C -0.640 175.457 176.094 0.004 0.000 1.049 2 V CA -0.511 61.824 62.300 0.058 0.000 0.896 2 V CB -0.295 31.563 31.823 0.059 0.000 1.025 2 V HN 0.182 8.321 8.190 -0.085 0.000 0.475 3 F N 8.348 128.292 119.950 -0.010 0.000 2.363 3 F HA 0.065 4.560 4.527 -0.053 0.000 0.332 3 F C -0.162 175.514 175.800 -0.207 0.000 1.039 3 F CA -1.655 56.284 58.000 -0.101 0.000 1.127 3 F CB 2.458 41.382 39.000 -0.126 0.000 1.701 3 F HN 0.000 8.432 8.300 0.220 0.000 0.532 4 E N 0.065 120.340 120.200 0.126 0.000 2.816 4 E HA -0.045 4.310 4.350 0.009 0.000 0.260 4 E C 0.913 177.263 176.600 -0.418 0.000 1.414 4 E CA 0.430 56.781 56.400 -0.082 0.000 1.074 4 E CB 1.014 30.678 29.700 -0.060 0.000 1.123 4 E HN -0.077 8.619 8.360 0.248 -0.188 0.664 5 R N -1.857 118.516 120.500 -0.212 0.000 2.093 5 R HA -0.189 3.918 4.340 -0.388 0.000 0.224 5 R C 1.120 177.338 176.300 -0.137 0.000 1.101 5 R CA 3.230 59.234 56.100 -0.160 0.000 0.979 5 R CB 0.093 30.483 30.300 0.149 0.000 0.877 5 R HN 0.438 8.675 8.270 -0.055 0.000 0.441 6 c N -4.047 114.498 118.600 -0.092 0.000 2.559 6 c HA 0.281 4.855 4.570 0.007 0.000 0.300 6 c C 0.855 174.862 174.090 -0.138 0.000 1.288 6 c CA -0.835 55.461 56.329 -0.056 0.000 1.699 6 c CB -2.873 39.623 42.510 -0.022 0.000 1.819 6 c HN 0.166 8.347 8.230 -0.082 0.000 0.600 7 E N 0.629 120.682 120.200 -0.245 0.000 2.099 7 E HA -0.149 4.023 4.350 -0.296 0.000 0.191 7 E C 1.211 177.711 176.600 -0.167 0.000 0.962 7 E CA 2.501 58.725 56.400 -0.293 0.000 0.826 7 E CB 0.414 29.843 29.700 -0.451 0.000 0.788 7 E HN -0.586 7.493 8.360 -0.323 0.088 0.461 8 L N -0.482 120.654 121.223 -0.145 0.000 2.217 8 L HA -0.158 4.219 4.340 0.062 0.000 0.211 8 L C 0.948 177.862 176.870 0.074 0.000 1.107 8 L CA 2.409 57.272 54.840 0.039 0.000 0.783 8 L CB -0.204 41.970 42.059 0.192 0.000 0.919 8 L HN -0.412 7.628 8.230 -0.316 0.000 0.442 9 A N -1.932 120.921 122.820 0.054 0.000 2.024 9 A HA -0.360 4.027 4.320 0.113 0.000 0.220 9 A C 1.836 179.438 177.584 0.030 0.000 1.164 9 A CA 3.130 55.211 52.037 0.074 0.000 0.643 9 A CB -0.864 18.182 19.000 0.076 0.000 0.806 9 A HN 0.055 8.187 8.150 0.007 0.022 0.451 10 R N -2.335 118.162 120.500 -0.005 0.000 2.093 10 R HA -0.135 4.396 4.340 -0.013 -0.199 0.224 10 R C 2.063 178.357 176.300 -0.010 0.000 1.101 10 R CA 2.952 59.040 56.100 -0.020 0.000 0.979 10 R CB 0.092 30.359 30.300 -0.054 0.000 0.877 10 R HN -0.581 7.537 8.270 -0.027 0.136 0.441 11 T N 3.167 117.723 114.554 0.003 0.000 2.857 11 T HA -0.248 4.103 4.350 0.002 0.000 0.266 11 T C 2.037 176.739 174.700 0.003 0.000 1.048 11 T CA 4.546 66.654 62.100 0.013 0.000 1.139 11 T CB -0.186 68.710 68.868 0.046 0.000 0.874 11 T HN -0.718 7.429 8.240 0.005 0.096 0.455 12 L N 1.163 122.398 121.223 0.019 0.000 2.027 12 L HA -0.295 4.003 4.340 -0.071 0.000 0.206 12 L C 1.608 178.445 176.870 -0.054 0.000 1.074 12 L CA 3.078 57.903 54.840 -0.026 0.000 0.745 12 L CB -1.044 41.036 42.059 0.034 0.000 0.898 12 L HN 0.638 8.791 8.230 0.048 0.106 0.433 13 K N -1.194 119.193 120.400 -0.021 0.000 2.032 13 K HA -0.325 4.124 4.320 -0.024 -0.143 0.209 13 K C 2.670 179.251 176.600 -0.033 0.000 1.048 13 K CA 2.474 58.748 56.287 -0.022 0.000 0.927 13 K CB -0.335 32.163 32.500 -0.003 0.000 0.712 13 K HN -0.533 7.717 8.250 0.001 0.000 0.441 14 R N -1.996 118.486 120.500 -0.029 0.000 2.127 14 R HA -0.239 4.086 4.340 -0.024 0.000 0.238 14 R C 2.274 178.545 176.300 -0.047 0.000 1.134 14 R CA 2.530 58.612 56.100 -0.030 0.000 0.975 14 R CB -0.278 30.008 30.300 -0.023 0.000 0.865 14 R HN -0.733 7.524 8.270 -0.022 0.000 0.447 15 L N -5.143 116.038 121.223 -0.070 0.000 2.044 15 L HA -0.190 4.097 4.340 -0.088 0.000 0.205 15 L C 0.994 177.784 176.870 -0.134 0.000 1.075 15 L CA 1.419 56.195 54.840 -0.107 0.000 0.747 15 L CB 0.720 42.692 42.059 -0.145 0.000 0.903 15 L HN -0.618 7.453 8.230 -0.066 0.119 0.435 16 G N -5.249 103.468 108.800 -0.137 0.000 2.273 16 G HA2 -0.182 3.841 3.960 -0.047 0.000 0.162 16 G HA3 -0.182 3.700 3.960 -0.130 0.000 0.162 16 G C 0.530 175.330 174.900 -0.167 0.000 1.006 16 G CA -0.415 44.615 45.100 -0.117 0.000 0.704 16 G HN -0.456 7.759 8.290 -0.125 0.000 0.487 17 M N 1.076 120.519 119.600 -0.262 0.000 2.476 17 M HA -0.117 4.115 4.480 -0.414 0.000 0.262 17 M C -1.108 175.148 176.300 -0.073 0.000 1.079 17 M CA 0.786 55.911 55.300 -0.292 0.000 1.104 17 M CB -0.085 32.246 32.600 -0.448 0.000 1.409 17 M HN -0.720 7.417 8.290 -0.255 0.000 0.467 18 D N -1.421 118.959 120.400 -0.034 0.000 2.412 18 D HA -0.137 4.511 4.640 0.013 0.000 0.257 18 D C 0.614 176.944 176.300 0.050 0.000 1.217 18 D CA 1.281 55.289 54.000 0.014 0.000 0.897 18 D CB -0.593 40.215 40.800 0.012 0.000 1.132 18 D HN -0.407 7.880 8.370 -0.057 0.048 0.493 19 G N 1.991 110.820 108.800 0.048 0.000 2.179 19 G HA2 -0.421 3.557 3.960 0.030 0.000 0.257 19 G HA3 -0.421 3.556 3.960 0.028 0.000 0.257 19 G C -0.831 174.093 174.900 0.039 0.000 1.010 19 G CA 0.452 45.575 45.100 0.037 0.000 0.736 19 G HN 0.313 8.628 8.290 0.042 0.000 0.513 20 Y N 2.718 122.969 120.300 -0.083 0.000 2.365 20 Y HA -0.125 4.378 4.550 -0.078 0.000 0.340 20 Y C 0.122 175.965 175.900 -0.095 0.000 1.016 20 Y CA 0.634 58.675 58.100 -0.099 0.000 1.196 20 Y CB 0.834 39.205 38.460 -0.149 0.000 1.167 20 Y HN -0.318 7.937 8.280 0.137 0.107 0.509 21 R N 6.688 126.987 120.500 -0.335 0.000 3.863 21 R HA -0.447 3.763 4.340 -0.217 0.000 0.313 21 R C -0.502 175.754 176.300 -0.074 0.000 1.202 21 R CA 1.023 57.011 56.100 -0.187 0.000 0.852 21 R CB -2.015 28.221 30.300 -0.106 0.000 1.292 21 R HN 1.024 8.963 8.270 -0.552 0.000 0.519 22 G N -5.323 103.446 108.800 -0.051 0.000 2.225 22 G HA2 -0.334 3.627 3.960 0.001 0.000 0.254 22 G HA3 -0.334 3.627 3.960 0.000 0.000 0.254 22 G C 0.026 174.936 174.900 0.016 0.000 0.988 22 G CA -0.133 44.964 45.100 -0.005 0.000 0.625 22 G HN -0.177 8.029 8.290 -0.070 0.042 0.527 23 I N 3.441 124.009 120.570 -0.003 0.000 2.278 23 I HA 0.020 4.190 4.170 -0.001 0.000 0.296 23 I C -0.657 175.466 176.117 0.010 0.000 1.121 23 I CA -2.059 59.232 61.300 -0.016 0.000 1.267 23 I CB -2.603 35.345 38.000 -0.087 0.000 1.447 23 I HN -0.122 7.899 8.210 -0.011 0.182 0.509 24 S N 6.305 122.041 115.700 0.060 0.000 2.626 24 S HA -0.089 4.501 4.470 0.053 -0.089 0.257 24 S C 1.227 175.881 174.600 0.089 0.000 1.288 24 S CA -0.045 58.199 58.200 0.074 0.000 0.980 24 S CB 1.022 64.285 63.200 0.106 0.000 0.975 24 S HN -0.364 7.998 8.310 0.086 0.000 0.577 25 L N 1.394 122.675 121.223 0.096 0.000 2.083 25 L HA -0.273 4.134 4.340 0.112 0.000 0.209 25 L C 1.557 178.540 176.870 0.189 0.000 1.083 25 L CA 3.480 58.397 54.840 0.128 0.000 0.752 25 L CB -0.881 41.244 42.059 0.111 0.000 0.899 25 L HN 0.342 8.624 8.230 0.086 0.000 0.433 26 A N -1.618 121.322 122.820 0.200 0.000 1.969 26 A HA -0.359 4.070 4.320 0.181 0.000 0.218 26 A C 1.512 179.231 177.584 0.225 0.000 1.169 26 A CA 3.311 55.482 52.037 0.222 0.000 0.635 26 A CB -1.049 18.148 19.000 0.328 0.000 0.810 26 A HN 0.505 8.766 8.150 0.186 0.000 0.445 27 N N -1.786 117.069 118.700 0.258 0.000 2.120 27 N HA -0.285 4.836 4.740 0.635 0.000 0.188 27 N C 1.890 177.495 175.510 0.158 0.000 1.024 27 N CA 3.893 57.131 53.050 0.313 0.000 0.852 27 N CB -0.089 38.503 38.487 0.175 0.000 1.003 27 N HN 0.020 8.426 8.380 0.221 0.107 0.424 28 W N 0.652 121.890 121.300 -0.104 0.000 2.523 28 W HA -0.080 4.387 4.660 -0.322 0.000 0.278 28 W C 1.460 177.934 176.519 -0.075 0.000 1.236 28 W CA 3.520 60.744 57.345 -0.201 0.000 1.306 28 W CB 0.289 29.599 29.460 -0.251 0.000 1.101 28 W HN -0.595 7.750 8.180 0.274 0.000 0.577 29 M N 1.159 120.846 119.600 0.145 0.000 2.175 29 M HA -0.426 4.080 4.480 0.043 0.000 0.264 29 M C 2.136 178.406 176.300 -0.051 0.000 1.063 29 M CA 3.904 59.240 55.300 0.060 0.000 1.119 29 M CB -0.097 32.585 32.600 0.136 0.000 1.377 29 M HN 0.039 8.380 8.290 0.218 0.081 0.415 30 c N -1.593 117.009 118.600 0.003 0.000 2.422 30 c HA -0.272 4.231 4.570 -0.112 0.000 0.279 30 c C 0.944 175.072 174.090 0.062 0.000 1.305 30 c CA 2.422 58.754 56.329 0.005 0.000 1.757 30 c CB -1.450 41.149 42.510 0.149 0.000 1.962 30 c HN -0.031 8.132 8.230 0.081 0.116 0.499 31 L N -3.112 118.152 121.223 0.067 0.000 2.362 31 L HA 0.133 4.540 4.340 0.113 0.000 0.204 31 L C 1.397 178.220 176.870 -0.078 0.000 1.060 31 L CA 1.504 56.381 54.840 0.061 0.000 0.827 31 L CB 0.782 42.908 42.059 0.111 0.000 1.027 31 L HN -0.910 7.223 8.230 0.035 0.118 0.474 32 A N 0.393 123.032 122.820 -0.302 0.000 1.851 32 A HA -0.306 3.814 4.320 -0.334 0.000 0.216 32 A C 1.346 178.686 177.584 -0.408 0.000 1.195 32 A CA 3.664 55.433 52.037 -0.447 0.000 0.622 32 A CB -0.569 17.953 19.000 -0.798 0.000 0.831 32 A HN 0.727 8.530 8.150 -0.384 0.116 0.444 33 K N -2.288 117.802 120.400 -0.517 0.000 2.280 33 K HA -0.277 3.672 4.320 -0.892 -0.164 0.202 33 K C 2.260 178.674 176.600 -0.309 0.000 1.047 33 K CA 2.451 58.305 56.287 -0.723 0.000 0.942 33 K CB -0.666 31.180 32.500 -1.089 0.000 0.739 33 K HN -0.651 7.320 8.250 -0.464 0.000 0.457 34 W N 0.070 121.180 121.300 -0.316 0.000 2.481 34 W HA -0.176 4.380 4.660 -0.172 0.000 0.293 34 W C 1.346 177.737 176.519 -0.214 0.000 1.201 34 W CA 2.645 59.867 57.345 -0.205 0.000 1.328 34 W CB 0.481 29.858 29.460 -0.138 0.000 1.112 34 W HN -0.408 7.637 8.180 0.009 0.140 0.546 35 E N -3.335 116.855 120.200 -0.017 0.000 2.285 35 E HA -0.151 4.092 4.350 -0.179 0.000 0.194 35 E C 1.205 177.624 176.600 -0.302 0.000 0.997 35 E CA 2.016 58.295 56.400 -0.203 0.000 0.845 35 E CB 0.368 29.843 29.700 -0.374 0.000 0.782 35 E HN 0.020 8.285 8.360 0.020 0.107 0.491 36 S N -2.179 113.343 115.700 -0.297 0.000 3.448 36 S HA 0.102 4.428 4.470 -0.239 0.000 0.254 36 S C -0.541 173.914 174.600 -0.243 0.000 1.102 36 S CA 0.271 58.316 58.200 -0.258 0.000 0.797 36 S CB 2.753 65.808 63.200 -0.241 0.000 0.891 36 S HN -0.327 7.772 8.310 -0.295 0.034 0.474 37 G N 1.010 109.623 108.800 -0.312 0.000 2.754 37 G HA2 -0.171 3.562 3.960 -0.478 0.000 0.215 37 G HA3 -0.171 3.683 3.960 -0.177 0.000 0.215 37 G C -0.833 173.971 174.900 -0.160 0.000 1.121 37 G CA -0.005 44.912 45.100 -0.306 0.000 0.954 37 G HN -0.451 7.585 8.290 -0.375 0.029 0.511 38 Y N -6.469 113.809 120.300 -0.036 0.000 3.721 38 Y HA -0.522 4.035 4.550 0.012 0.000 0.218 38 Y C -1.409 174.489 175.900 -0.004 0.000 1.188 38 Y CA 0.439 58.542 58.100 0.005 0.000 1.607 38 Y CB -2.248 36.243 38.460 0.052 0.000 1.496 38 Y HN 0.097 7.940 8.280 -0.729 0.000 0.626 39 N N -1.792 116.928 118.700 0.033 0.000 2.626 39 N HA 0.161 4.925 4.740 0.040 0.000 0.242 39 N C 0.435 175.943 175.510 -0.003 0.000 1.005 39 N CA -1.171 51.885 53.050 0.011 0.000 0.905 39 N CB 0.574 39.038 38.487 -0.039 0.000 1.128 39 N HN -0.367 7.958 8.380 -0.059 0.020 0.512 40 T N 6.110 120.688 114.554 0.040 0.000 2.929 40 T HA -0.270 4.147 4.350 0.052 -0.036 0.271 40 T C 0.021 174.743 174.700 0.036 0.000 1.085 40 T CA 2.637 64.769 62.100 0.054 0.000 1.125 40 T CB -0.045 68.876 68.868 0.089 0.000 0.874 40 T HN 0.487 8.765 8.240 0.063 0.000 0.494 41 R N -2.207 118.302 120.500 0.015 0.000 2.356 41 R HA 0.030 4.394 4.340 0.040 0.000 0.234 41 R C -0.424 175.820 176.300 -0.093 0.000 0.929 41 R CA -1.009 55.089 56.100 -0.004 0.000 1.084 41 R CB -1.156 29.154 30.300 0.017 0.000 1.105 41 R HN -0.386 7.855 8.270 0.013 0.037 0.515 42 A N 2.556 125.311 122.820 -0.107 0.000 2.785 42 A HA -0.021 4.220 4.320 -0.131 0.000 0.294 42 A C -1.506 175.945 177.584 -0.222 0.000 1.597 42 A CA -0.025 51.923 52.037 -0.148 0.000 1.283 42 A CB -1.228 17.685 19.000 -0.145 0.000 1.088 42 A HN -0.371 7.546 8.150 -0.077 0.187 0.568 43 T N -0.100 114.282 114.554 -0.288 0.000 2.829 43 T HA 0.474 4.867 4.350 -0.419 -0.295 0.280 43 T C -1.241 173.308 174.700 -0.253 0.000 0.999 43 T CA -2.575 59.265 62.100 -0.434 0.000 0.983 43 T CB 1.888 70.213 68.868 -0.905 0.000 0.968 43 T HN -0.404 7.679 8.240 -0.236 0.016 0.446 44 N N 3.042 121.623 118.700 -0.198 0.000 2.416 44 N HA 0.155 4.890 4.740 -0.008 0.000 0.276 44 N C -2.137 173.348 175.510 -0.041 0.000 1.261 44 N CA -0.878 52.135 53.050 -0.062 0.000 0.790 44 N CB 1.756 40.219 38.487 -0.041 0.000 1.554 44 N HN 0.222 8.792 8.380 -0.229 -0.327 0.481 45 Y N -1.449 118.835 120.300 -0.027 0.000 2.300 45 Y HA 0.090 4.777 4.550 0.015 -0.128 0.328 45 Y C 0.581 176.487 175.900 0.011 0.000 1.270 45 Y CA 0.990 59.091 58.100 0.002 0.000 1.352 45 Y CB 1.638 40.101 38.460 0.005 0.000 1.286 45 Y HN 0.174 8.619 8.280 0.275 0.000 0.536 46 N N 1.457 120.254 118.700 0.162 0.000 2.417 46 N HA 0.162 4.957 4.740 0.092 0.000 0.274 46 N C -1.172 174.415 175.510 0.128 0.000 0.987 46 N CA -0.438 52.678 53.050 0.111 0.000 0.912 46 N CB 2.131 40.657 38.487 0.066 0.000 1.177 46 N HN -0.134 8.336 8.380 0.149 0.000 0.490 47 A N 4.340 127.216 122.820 0.093 0.000 2.168 47 A HA -0.059 4.308 4.320 0.079 0.000 0.215 47 A C 0.486 178.101 177.584 0.051 0.000 1.152 47 A CA 1.702 53.780 52.037 0.069 0.000 0.716 47 A CB -0.310 18.717 19.000 0.045 0.000 0.794 47 A HN 0.738 8.935 8.150 0.080 0.000 0.465 48 G N -2.671 106.157 108.800 0.046 0.000 2.559 48 G HA2 0.154 4.128 3.960 0.024 0.000 0.209 48 G HA3 0.154 4.125 3.960 0.019 0.000 0.209 48 G C 0.163 175.083 174.900 0.033 0.000 1.151 48 G CA 0.293 45.410 45.100 0.029 0.000 0.824 48 G HN -0.272 8.000 8.290 0.051 0.049 0.543 49 D N -1.221 119.204 120.400 0.042 0.000 2.379 49 D HA 0.081 4.741 4.640 0.032 0.000 0.208 49 D C 0.249 176.585 176.300 0.061 0.000 1.065 49 D CA -0.174 53.851 54.000 0.042 0.000 0.848 49 D CB 0.501 41.324 40.800 0.038 0.000 0.949 49 D HN -0.163 8.235 8.370 0.047 0.000 0.509 50 R N -4.288 116.265 120.500 0.089 0.000 3.863 50 R HA -0.350 4.232 4.340 0.215 -0.113 0.313 50 R C -2.020 174.344 176.300 0.107 0.000 1.202 50 R CA 0.967 57.152 56.100 0.143 0.000 0.852 50 R CB -1.573 28.796 30.300 0.115 0.000 1.292 50 R HN -0.211 7.982 8.270 0.089 0.130 0.519 51 S N -3.325 112.397 115.700 0.037 0.000 2.745 51 S HA 0.094 4.549 4.470 -0.026 0.000 0.292 51 S C -1.357 173.139 174.600 -0.172 0.000 1.127 51 S CA -0.331 57.850 58.200 -0.031 0.000 1.007 51 S CB 2.427 65.641 63.200 0.024 0.000 1.165 51 S HN -0.692 7.600 8.310 0.049 0.047 0.544 52 T N 1.698 116.161 114.554 -0.153 0.000 2.886 52 T HA 0.466 4.783 4.350 -0.323 -0.161 0.292 52 T C -1.681 173.022 174.700 0.005 0.000 1.012 52 T CA -0.679 61.296 62.100 -0.209 0.000 0.982 52 T CB 2.563 71.276 68.868 -0.258 0.000 1.018 52 T HN 0.076 8.282 8.240 -0.056 0.000 0.451 53 D N 2.818 123.180 120.400 -0.062 0.000 2.193 53 D HA 0.395 5.249 4.640 0.138 -0.131 0.249 53 D C -1.969 174.263 176.300 -0.114 0.000 1.034 53 D CA -1.476 52.534 54.000 0.016 0.000 0.902 53 D CB 2.194 42.987 40.800 -0.013 0.000 1.182 53 D HN -0.113 8.163 8.370 -0.156 0.000 0.436 54 Y N 0.535 120.844 120.300 0.014 0.000 2.361 54 Y HA -0.020 4.527 4.550 -0.004 0.000 0.328 54 Y C -1.552 174.365 175.900 0.028 0.000 1.044 54 Y CA 0.245 58.352 58.100 0.011 0.000 1.085 54 Y CB 3.692 42.162 38.460 0.016 0.000 1.194 54 Y HN 0.751 9.063 8.280 0.232 0.107 0.438 55 G N 3.943 112.809 108.800 0.109 0.000 2.339 55 G HA2 -0.054 4.171 3.960 0.135 0.000 0.381 55 G HA3 -0.054 3.987 3.960 0.136 0.000 0.381 55 G C -1.793 173.127 174.900 0.035 0.000 1.400 55 G CA -0.247 44.918 45.100 0.109 0.000 1.002 55 G HN -0.202 8.102 8.290 0.023 0.000 0.633 56 I N 0.176 120.786 120.570 0.066 0.000 2.830 56 I HA -0.120 4.162 4.170 -0.054 -0.145 0.263 56 I C -0.363 175.679 176.117 -0.124 0.000 1.230 56 I CA 1.141 62.427 61.300 -0.023 0.000 1.480 56 I CB 0.575 38.600 38.000 0.042 0.000 1.095 56 I HN 0.469 8.760 8.210 0.135 0.000 0.455 57 F N -1.644 118.134 119.950 -0.287 0.000 2.850 57 F HA 0.068 4.398 4.527 -0.634 -0.183 0.306 57 F C -1.765 173.820 175.800 -0.358 0.000 1.162 57 F CA -1.746 55.976 58.000 -0.464 0.000 1.327 57 F CB -0.385 38.372 39.000 -0.405 0.000 0.953 57 F HN -0.449 7.890 8.300 0.132 0.040 0.507 58 Q N -1.485 118.122 119.800 -0.322 0.000 2.443 58 Q HA -0.428 4.046 4.340 -0.170 -0.237 0.337 58 Q C -1.995 173.945 176.000 -0.101 0.000 1.401 58 Q CA 0.760 56.408 55.803 -0.257 0.000 0.943 58 Q CB -1.775 26.708 28.738 -0.424 0.000 1.177 58 Q HN -0.675 7.376 8.270 -0.228 0.082 0.394 59 I N -1.404 119.180 120.570 0.024 0.000 2.436 59 I HA -0.166 4.070 4.170 0.109 0.000 0.289 59 I C -0.436 175.818 176.117 0.228 0.000 1.083 59 I CA -1.559 59.822 61.300 0.135 0.000 1.372 59 I CB -1.408 36.683 38.000 0.152 0.000 1.408 59 I HN -0.535 7.695 8.210 0.034 0.000 0.516 60 N N 7.957 126.867 118.700 0.351 0.000 2.515 60 N HA 0.169 5.040 4.740 0.218 0.000 0.279 60 N C 0.460 176.161 175.510 0.317 0.000 1.164 60 N CA 0.005 53.241 53.050 0.310 0.000 0.982 60 N CB 1.808 40.491 38.487 0.327 0.000 1.170 60 N HN 0.332 8.994 8.380 0.470 0.000 0.474 61 S N -0.267 115.557 115.700 0.207 0.000 2.660 61 S HA 0.115 4.862 4.470 0.174 -0.173 0.227 61 S C 0.731 175.393 174.600 0.102 0.000 0.948 61 S CA 1.222 59.512 58.200 0.150 0.000 0.948 61 S CB 0.411 63.670 63.200 0.098 0.000 0.779 61 S HN 0.136 8.549 8.310 0.172 0.000 0.487 62 R N 1.011 121.583 120.500 0.121 0.000 2.112 62 R HA -0.098 4.278 4.340 0.060 0.000 0.216 62 R C 0.330 176.673 176.300 0.071 0.000 1.080 62 R CA 3.200 59.352 56.100 0.087 0.000 0.996 62 R CB 0.530 30.890 30.300 0.100 0.000 0.902 62 R HN -0.028 8.260 8.270 0.172 0.085 0.449 63 Y N -4.281 115.896 120.300 -0.204 0.000 2.717 63 Y HA 0.221 4.574 4.550 -0.328 0.000 0.250 63 Y C -0.925 174.551 175.900 -0.707 0.000 1.149 63 Y CA -0.049 57.757 58.100 -0.491 0.000 1.211 63 Y CB 1.672 39.730 38.460 -0.670 0.000 1.289 63 Y HN -0.141 8.182 8.280 0.072 0.000 0.552 64 W N -2.697 118.681 121.300 0.129 0.000 3.520 64 W HA 0.123 4.845 4.660 0.103 0.000 0.223 64 W C -2.067 174.488 176.519 0.060 0.000 1.110 64 W CA 0.310 57.721 57.345 0.111 0.000 1.552 64 W CB 3.371 32.932 29.460 0.168 0.000 0.775 64 W HN -0.553 7.707 8.180 0.134 0.000 0.794 65 c N -2.039 116.713 118.600 0.254 0.000 2.797 65 c HA 0.429 5.066 4.570 0.113 0.000 0.306 65 c C -2.142 171.978 174.090 0.051 0.000 1.207 65 c CA -1.668 54.742 56.329 0.134 0.000 1.507 65 c CB 2.603 45.203 42.510 0.151 0.000 2.028 65 c HN -0.686 7.697 8.230 0.254 0.000 0.475 66 N N 4.613 123.310 118.700 -0.005 0.000 2.439 66 N HA 0.143 4.868 4.740 -0.025 0.000 0.249 66 N C -0.737 174.751 175.510 -0.037 0.000 1.003 66 N CA 0.033 53.063 53.050 -0.034 0.000 0.942 66 N CB 1.201 39.643 38.487 -0.074 0.000 1.115 66 N HN 0.157 8.527 8.380 -0.016 0.000 0.505 67 D N 7.396 127.780 120.400 -0.026 0.000 2.259 67 D HA 0.042 4.643 4.640 -0.065 0.000 0.216 67 D C 0.519 176.795 176.300 -0.041 0.000 0.961 67 D CA 0.884 54.857 54.000 -0.045 0.000 0.878 67 D CB 1.705 42.483 40.800 -0.037 0.000 1.009 67 D HN -0.427 7.937 8.370 -0.012 0.000 0.490 68 G N -1.295 107.489 108.800 -0.027 0.000 2.485 68 G HA2 -0.183 3.762 3.960 -0.024 0.000 0.181 68 G HA3 -0.183 3.762 3.960 -0.024 0.000 0.181 68 G C -0.232 174.664 174.900 -0.007 0.000 0.999 68 G CA 0.321 45.409 45.100 -0.021 0.000 0.721 68 G HN 0.000 8.278 8.290 -0.020 0.000 0.486 69 K N -0.695 119.705 120.400 0.001 0.000 2.436 69 K HA 0.185 4.514 4.320 0.015 0.000 0.198 69 K C -0.494 176.117 176.600 0.019 0.000 1.174 69 K CA 0.411 56.707 56.287 0.015 0.000 0.951 69 K CB 0.669 33.184 32.500 0.026 0.000 1.040 69 K HN -0.065 8.183 8.250 -0.003 0.000 0.536 70 T N 0.845 115.408 114.554 0.016 0.000 2.769 70 T HA 0.135 4.502 4.350 0.029 0.000 0.293 70 T C -1.589 173.120 174.700 0.016 0.000 0.931 70 T CA -2.611 59.502 62.100 0.022 0.000 1.139 70 T CB -0.671 68.213 68.868 0.027 0.000 0.881 70 T HN -0.399 7.847 8.240 0.010 0.000 0.532 71 P HA -0.027 4.399 4.420 0.009 0.000 0.276 71 P C 0.173 177.484 177.300 0.017 0.000 1.235 71 P CA -0.099 63.011 63.100 0.016 0.000 0.772 71 P CB 0.165 31.877 31.700 0.020 0.000 0.871 72 G N 1.654 110.457 108.800 0.005 0.000 2.176 72 G HA2 -0.383 3.571 3.960 -0.010 0.000 0.252 72 G HA3 -0.383 3.594 3.960 0.029 0.000 0.252 72 G C -0.870 174.012 174.900 -0.029 0.000 1.024 72 G CA -0.144 44.958 45.100 0.002 0.000 0.755 72 G HN 0.413 8.703 8.290 -0.001 0.000 0.507 73 A N -1.207 121.588 122.820 -0.041 0.000 2.489 73 A HA -0.083 4.360 4.320 -0.068 -0.165 0.289 73 A C 0.200 177.693 177.584 -0.152 0.000 1.216 73 A CA -0.393 51.598 52.037 -0.076 0.000 0.883 73 A CB -0.086 18.889 19.000 -0.041 0.000 1.110 73 A HN -0.497 7.615 8.150 -0.027 0.022 0.523 74 V N 3.171 122.898 119.914 -0.311 0.000 3.041 74 V HA -0.190 3.781 4.120 -0.248 0.000 0.260 74 V C -0.987 174.961 176.094 -0.243 0.000 1.105 74 V CA -0.590 61.484 62.300 -0.376 0.000 1.125 74 V CB 0.685 32.008 31.823 -0.834 0.000 0.730 74 V HN -0.019 7.931 8.190 -0.400 0.000 0.479 75 N N -2.796 115.796 118.700 -0.181 0.000 2.637 75 N HA -0.372 4.514 4.740 0.038 -0.123 0.287 75 N C -0.236 175.299 175.510 0.041 0.000 1.130 75 N CA 0.732 53.766 53.050 -0.027 0.000 0.764 75 N CB -1.794 36.672 38.487 -0.036 0.000 0.935 75 N HN -0.138 8.074 8.380 -0.204 0.046 0.558 76 A N 0.338 123.202 122.820 0.073 0.000 1.933 76 A HA -0.308 4.055 4.320 0.072 0.000 0.218 76 A C 0.850 178.566 177.584 0.220 0.000 1.175 76 A CA 2.863 54.996 52.037 0.160 0.000 0.628 76 A CB -0.125 19.079 19.000 0.340 0.000 0.814 76 A HN 0.176 8.357 8.150 0.052 0.000 0.444 77 c N -4.454 114.297 118.600 0.251 0.000 2.456 77 c HA -0.192 4.478 4.570 0.168 0.000 0.279 77 c C 0.493 174.711 174.090 0.213 0.000 1.427 77 c CA 0.813 57.258 56.329 0.193 0.000 1.778 77 c CB -2.171 40.443 42.510 0.172 0.000 1.842 77 c HN -0.351 8.049 8.230 0.302 0.011 0.531 78 H N -3.630 115.472 119.070 0.053 0.000 2.899 78 H HA -0.406 4.157 4.556 0.011 0.000 0.282 78 H C -1.780 173.561 175.328 0.022 0.000 1.198 78 H CA 0.994 57.056 56.048 0.024 0.000 1.140 78 H CB -1.941 27.831 29.762 0.018 0.000 1.317 78 H HN -0.312 7.913 8.280 0.186 0.167 0.375 79 L N -2.533 118.708 121.223 0.031 0.000 2.309 79 L HA 0.374 4.707 4.340 -0.011 0.000 0.261 79 L C -1.356 175.504 176.870 -0.016 0.000 1.021 79 L CA -1.677 53.167 54.840 0.007 0.000 0.823 79 L CB 3.480 45.566 42.059 0.046 0.000 1.366 79 L HN -0.563 7.678 8.230 0.062 0.027 0.423 80 S N -0.431 115.253 115.700 -0.028 0.000 2.584 80 S HA 0.110 4.549 4.470 -0.052 0.000 0.270 80 S C 1.807 176.390 174.600 -0.029 0.000 1.346 80 S CA -0.226 57.949 58.200 -0.041 0.000 1.018 80 S CB 0.906 64.076 63.200 -0.049 0.000 0.899 80 S HN 0.022 8.317 8.310 -0.024 0.000 0.542 81 c N 1.387 119.953 118.600 -0.057 0.000 2.491 81 c HA -0.107 4.473 4.570 0.016 0.000 0.277 81 c C 1.592 175.617 174.090 -0.108 0.000 1.455 81 c CA 2.237 58.529 56.329 -0.062 0.000 1.758 81 c CB -1.960 40.471 42.510 -0.132 0.000 1.745 81 c HN 1.026 9.210 8.230 -0.077 0.000 0.558 82 S N -0.355 115.279 115.700 -0.110 0.000 2.423 82 S HA -0.288 4.098 4.470 -0.140 0.000 0.231 82 S C 0.861 175.451 174.600 -0.017 0.000 1.014 82 S CA 2.681 60.827 58.200 -0.090 0.000 0.965 82 S CB -0.119 63.036 63.200 -0.074 0.000 0.785 82 S HN -0.140 8.048 8.310 -0.097 0.064 0.495 83 A N 1.234 124.055 122.820 0.001 0.000 1.877 83 A HA -0.232 4.101 4.320 0.021 0.000 0.216 83 A C 2.162 179.780 177.584 0.056 0.000 1.186 83 A CA 2.918 54.971 52.037 0.026 0.000 0.620 83 A CB -0.438 18.578 19.000 0.026 0.000 0.822 83 A HN -0.699 7.419 8.150 -0.008 0.027 0.443 84 L N -3.976 117.296 121.223 0.081 0.000 2.552 84 L HA -0.153 4.257 4.340 0.116 0.000 0.227 84 L C 1.789 178.756 176.870 0.162 0.000 1.146 84 L CA 1.379 56.295 54.840 0.127 0.000 0.858 84 L CB -0.187 41.967 42.059 0.157 0.000 0.969 84 L HN -0.475 7.798 8.230 0.071 0.000 0.451 85 L N -3.136 118.180 121.223 0.155 0.000 2.395 85 L HA -0.076 4.474 4.340 0.352 0.000 0.218 85 L C -0.453 176.493 176.870 0.127 0.000 1.130 85 L CA 0.331 55.300 54.840 0.215 0.000 0.826 85 L CB 0.503 42.635 42.059 0.122 0.000 0.941 85 L HN -0.940 7.156 8.230 0.093 0.190 0.451 86 Q N -2.270 117.582 119.800 0.087 0.000 2.226 86 Q HA 0.068 4.445 4.340 0.062 0.000 0.256 86 Q C -0.800 175.242 176.000 0.070 0.000 0.962 86 Q CA -0.494 55.348 55.803 0.065 0.000 0.887 86 Q CB 1.504 30.269 28.738 0.046 0.000 1.282 86 Q HN -0.951 7.330 8.270 0.080 0.037 0.449 87 D N 0.467 120.904 120.400 0.062 0.000 2.263 87 D HA -0.280 4.411 4.640 0.085 0.000 0.208 87 D C 0.412 176.758 176.300 0.077 0.000 0.971 87 D CA 1.879 55.923 54.000 0.074 0.000 0.867 87 D CB 0.332 41.169 40.800 0.062 0.000 0.929 87 D HN 0.257 8.658 8.370 0.052 0.000 0.492 88 N N -1.168 117.568 118.700 0.060 0.000 2.498 88 N HA -0.084 4.688 4.740 0.052 0.000 0.277 88 N C 0.441 175.980 175.510 0.049 0.000 1.208 88 N CA -0.184 52.896 53.050 0.050 0.000 1.029 88 N CB -0.545 37.964 38.487 0.036 0.000 1.403 88 N HN -0.148 8.224 8.380 0.053 0.040 0.500 89 I N 0.055 120.661 120.570 0.060 0.000 3.425 89 I HA 0.283 4.491 4.170 0.063 0.000 0.298 89 I C -0.774 175.348 176.117 0.009 0.000 1.278 89 I CA -0.909 60.424 61.300 0.056 0.000 1.475 89 I CB -1.953 36.107 38.000 0.101 0.000 1.283 89 I HN -0.012 8.223 8.210 0.070 0.017 0.540 90 A N 4.058 126.878 122.820 0.001 0.000 1.832 90 A HA -0.235 4.060 4.320 -0.041 0.000 0.214 90 A C 1.369 178.929 177.584 -0.040 0.000 1.204 90 A CA 3.058 55.079 52.037 -0.026 0.000 0.606 90 A CB 0.087 19.079 19.000 -0.013 0.000 0.849 90 A HN -0.330 7.735 8.150 0.014 0.093 0.445 91 D N -2.081 118.308 120.400 -0.018 0.000 2.289 91 D HA -0.119 4.500 4.640 -0.034 0.000 0.207 91 D C 1.418 177.713 176.300 -0.008 0.000 0.966 91 D CA 2.652 56.642 54.000 -0.017 0.000 0.868 91 D CB 0.057 40.857 40.800 0.001 0.000 0.943 91 D HN 0.227 8.595 8.370 -0.004 0.000 0.514 92 A N 0.512 123.339 122.820 0.012 0.000 1.858 92 A HA -0.219 4.136 4.320 0.058 0.000 0.216 92 A C 1.304 178.901 177.584 0.021 0.000 1.190 92 A CA 3.146 55.209 52.037 0.045 0.000 0.617 92 A CB -0.611 18.435 19.000 0.076 0.000 0.827 92 A HN 0.087 8.217 8.150 0.014 0.029 0.443 93 V N -1.229 118.666 119.914 -0.031 0.000 2.594 93 V HA -0.361 3.679 4.120 -0.133 0.000 0.253 93 V C 1.262 177.204 176.094 -0.253 0.000 1.069 93 V CA 2.791 64.982 62.300 -0.181 0.000 1.082 93 V CB -0.516 31.146 31.823 -0.269 0.000 0.680 93 V HN -0.623 7.435 8.190 -0.022 0.119 0.469 94 A N -0.648 122.067 122.820 -0.175 0.000 1.930 94 A HA -0.262 3.905 4.320 -0.255 0.000 0.217 94 A C 2.163 179.686 177.584 -0.102 0.000 1.175 94 A CA 3.129 55.065 52.037 -0.169 0.000 0.627 94 A CB -1.028 17.907 19.000 -0.107 0.000 0.815 94 A HN -0.387 7.566 8.150 -0.123 0.123 0.443 95 c N -1.847 116.728 118.600 -0.041 0.000 2.466 95 c HA -0.273 4.329 4.570 0.053 0.000 0.278 95 c C 2.003 176.061 174.090 -0.054 0.000 1.288 95 c CA 3.084 59.422 56.329 0.016 0.000 1.722 95 c CB -1.877 40.675 42.510 0.070 0.000 2.017 95 c HN -0.388 7.709 8.230 -0.031 0.114 0.488 96 A N -0.896 121.886 122.820 -0.063 0.000 2.067 96 A HA -0.391 3.851 4.320 -0.129 0.000 0.219 96 A C 1.536 178.989 177.584 -0.217 0.000 1.158 96 A CA 2.716 54.706 52.037 -0.078 0.000 0.661 96 A CB -0.975 18.130 19.000 0.175 0.000 0.801 96 A HN -0.172 7.960 8.150 -0.030 0.000 0.452 97 K N -2.454 117.790 120.400 -0.260 0.000 2.057 97 K HA -0.338 3.777 4.320 -0.342 0.000 0.207 97 K C 2.015 178.534 176.600 -0.134 0.000 1.049 97 K CA 3.233 59.364 56.287 -0.261 0.000 0.931 97 K CB -0.292 32.038 32.500 -0.283 0.000 0.714 97 K HN -0.320 7.641 8.250 -0.239 0.146 0.440 98 R N -2.067 118.376 120.500 -0.094 0.000 2.159 98 R HA -0.291 4.109 4.340 0.100 0.000 0.237 98 R C 2.268 178.504 176.300 -0.106 0.000 1.131 98 R CA 2.958 59.073 56.100 0.025 0.000 0.982 98 R CB -0.552 29.862 30.300 0.189 0.000 0.868 98 R HN -0.605 7.608 8.270 -0.094 0.000 0.453 99 V N -3.418 116.191 119.914 -0.508 0.000 2.427 99 V HA -0.351 3.298 4.120 -0.784 0.000 0.248 99 V C 1.218 177.289 176.094 -0.039 0.000 1.051 99 V CA 3.964 65.939 62.300 -0.543 0.000 1.048 99 V CB 0.400 31.893 31.823 -0.549 0.000 0.666 99 V HN -0.568 7.181 8.190 -0.496 0.143 0.456 100 V N -8.768 111.116 119.914 -0.049 0.000 3.647 100 V HA 0.160 4.411 4.120 0.039 -0.108 0.279 100 V C 1.834 177.943 176.094 0.025 0.000 1.314 100 V CA 0.735 63.033 62.300 -0.004 0.000 1.125 100 V CB -0.227 31.548 31.823 -0.080 0.000 0.907 100 V HN -0.754 7.269 8.190 -0.121 0.095 0.434 101 R N 0.504 121.035 120.500 0.052 0.000 2.153 101 R HA -0.161 4.214 4.340 0.057 0.000 0.218 101 R C 0.428 176.783 176.300 0.092 0.000 1.072 101 R CA 1.721 57.867 56.100 0.077 0.000 0.990 101 R CB -0.519 29.844 30.300 0.105 0.000 0.889 101 R HN -0.455 7.646 8.270 0.039 0.192 0.452 102 D N -0.121 120.359 120.400 0.134 0.000 2.312 102 D HA 0.020 4.738 4.640 0.129 0.000 0.244 102 D C -0.903 175.451 176.300 0.091 0.000 1.328 102 D CA 0.094 54.176 54.000 0.136 0.000 0.965 102 D CB -0.180 40.740 40.800 0.199 0.000 1.140 102 D HN -0.918 7.521 8.370 0.158 0.027 0.523 103 P HA -0.088 4.361 4.420 0.050 0.000 0.233 103 P C -0.011 177.327 177.300 0.064 0.000 1.167 103 P CA 1.067 64.204 63.100 0.061 0.000 0.770 103 P CB 0.328 32.060 31.700 0.054 0.000 0.837 104 Q N -1.082 118.767 119.800 0.081 0.000 2.061 104 Q HA -0.028 4.358 4.340 0.076 0.000 0.195 104 Q C 0.837 176.876 176.000 0.064 0.000 0.967 104 Q CA 1.461 57.313 55.803 0.082 0.000 0.829 104 Q CB 0.764 29.564 28.738 0.104 0.000 0.900 104 Q HN 0.004 8.279 8.270 0.098 0.054 0.450 105 G N -2.281 106.555 108.800 0.061 0.000 2.503 105 G HA2 -0.271 3.848 3.960 0.009 0.000 0.235 105 G HA3 -0.271 3.681 3.960 -0.013 0.000 0.235 105 G C 0.277 175.164 174.900 -0.022 0.000 1.179 105 G CA -0.115 44.989 45.100 0.007 0.000 0.944 105 G HN -0.084 8.259 8.290 0.088 0.000 0.580 106 I N 4.903 125.371 120.570 -0.171 0.000 3.684 106 I HA -0.003 4.134 4.170 -0.055 0.000 0.304 106 I C -0.110 175.752 176.117 -0.424 0.000 1.278 106 I CA -1.534 59.589 61.300 -0.296 0.000 1.272 106 I CB -1.460 36.192 38.000 -0.579 0.000 1.029 106 I HN 0.255 8.341 8.210 -0.206 0.000 0.458 107 R N -0.731 119.628 120.500 -0.236 0.000 2.363 107 R HA 0.008 4.348 4.340 -0.001 0.000 0.236 107 R C -0.136 176.273 176.300 0.183 0.000 0.966 107 R CA 0.555 56.672 56.100 0.028 0.000 1.100 107 R CB -1.270 29.156 30.300 0.210 0.000 1.125 107 R HN -0.873 7.245 8.270 -0.127 0.076 0.514 108 A N -0.845 122.103 122.820 0.213 0.000 2.015 108 A HA -0.093 4.292 4.320 0.108 0.000 0.219 108 A C 0.268 177.938 177.584 0.144 0.000 1.163 108 A CA 1.239 53.395 52.037 0.199 0.000 0.646 108 A CB -0.149 19.041 19.000 0.317 0.000 0.806 108 A HN -0.333 7.849 8.150 0.204 0.090 0.448 109 W N -2.651 118.697 121.300 0.081 0.000 2.449 109 W HA 0.054 4.742 4.660 0.047 0.000 0.331 109 W C 1.223 177.803 176.519 0.101 0.000 1.119 109 W CA -0.373 57.014 57.345 0.069 0.000 1.240 109 W CB 1.592 31.077 29.460 0.041 0.000 1.251 109 W HN -0.622 7.884 8.180 0.586 0.025 0.576 110 V N 5.495 125.521 119.914 0.187 0.000 2.626 110 V HA -0.444 3.744 4.120 0.114 0.000 0.252 110 V C 1.038 177.188 176.094 0.094 0.000 1.067 110 V CA 3.231 65.604 62.300 0.121 0.000 1.081 110 V CB -0.570 31.288 31.823 0.058 0.000 0.686 110 V HN 0.543 8.785 8.190 0.087 0.000 0.468 111 A N 0.093 122.977 122.820 0.107 0.000 2.024 111 A HA -0.135 3.944 4.320 -0.402 0.000 0.220 111 A C 1.674 179.154 177.584 -0.173 0.000 1.164 111 A CA 2.617 54.505 52.037 -0.249 0.000 0.643 111 A CB -1.023 17.747 19.000 -0.385 0.000 0.806 111 A HN 0.242 8.530 8.150 0.275 0.027 0.451 112 W N -1.770 119.463 121.300 -0.112 0.000 2.338 112 W HA -0.456 4.132 4.660 -0.120 0.000 0.304 112 W C 0.983 177.444 176.519 -0.098 0.000 1.212 112 W CA 3.199 60.496 57.345 -0.079 0.000 1.264 112 W CB 0.064 29.553 29.460 0.047 0.000 1.142 112 W HN -0.534 7.836 8.180 0.368 0.031 0.512 113 R N -4.277 116.126 120.500 -0.161 0.000 2.115 113 R HA -0.317 3.763 4.340 -0.434 0.000 0.226 113 R C 1.393 177.533 176.300 -0.266 0.000 1.100 113 R CA 2.497 58.432 56.100 -0.274 0.000 0.980 113 R CB -0.196 30.047 30.300 -0.095 0.000 0.875 113 R HN -0.715 7.591 8.270 0.059 0.000 0.445 114 N N -4.259 114.297 118.700 -0.241 0.000 2.446 114 N HA -0.107 4.526 4.740 -0.177 0.000 0.179 114 N C 0.935 176.251 175.510 -0.324 0.000 1.054 114 N CA 1.983 54.889 53.050 -0.240 0.000 0.905 114 N CB 0.272 38.628 38.487 -0.218 0.000 0.973 114 N HN -0.634 7.533 8.380 -0.208 0.087 0.448 115 R N -1.105 119.133 120.500 -0.438 0.000 2.033 115 R HA 0.080 4.167 4.340 -0.422 0.000 0.219 115 R C 0.478 176.580 176.300 -0.330 0.000 1.223 115 R CA 1.770 57.605 56.100 -0.441 0.000 0.971 115 R CB 1.095 31.085 30.300 -0.517 0.000 0.855 115 R HN 0.141 8.115 8.270 -0.439 0.033 0.452 116 c N -6.080 112.254 118.600 -0.442 0.000 3.730 116 c HA 0.259 4.683 4.570 -0.243 0.000 0.397 116 c C 0.246 174.006 174.090 -0.550 0.000 1.468 116 c CA -1.648 54.449 56.329 -0.388 0.000 1.931 116 c CB 1.699 44.035 42.510 -0.290 0.000 2.773 116 c HN -0.450 7.430 8.230 -0.582 0.000 0.692 117 Q N 0.815 120.063 119.800 -0.920 0.000 2.453 117 Q HA -0.464 3.218 4.340 -1.194 -0.059 0.294 117 Q C -1.574 174.038 176.000 -0.647 0.000 1.295 117 Q CA 1.071 56.350 55.803 -0.873 0.000 0.853 117 Q CB -1.905 26.581 28.738 -0.421 0.000 1.193 117 Q HN 0.224 7.851 8.270 -1.073 0.000 0.461 118 N N -3.430 114.773 118.700 -0.829 0.000 2.714 118 N HA -0.371 4.451 4.740 0.137 0.000 0.253 118 N C -1.150 174.330 175.510 -0.050 0.000 1.024 118 N CA 1.101 54.103 53.050 -0.080 0.000 0.726 118 N CB -0.552 38.078 38.487 0.240 0.000 0.908 118 N HN 0.098 7.444 8.380 -1.711 0.007 0.542 119 R N -1.173 119.274 120.500 -0.088 0.000 2.596 119 R HA 0.037 4.360 4.340 -0.028 0.000 0.216 119 R C -0.862 175.460 176.300 0.037 0.000 1.348 119 R CA -0.768 55.315 56.100 -0.029 0.000 1.009 119 R CB 0.903 31.170 30.300 -0.056 0.000 1.947 119 R HN -0.248 7.927 8.270 -0.158 0.000 0.526 120 D N 0.396 120.816 120.400 0.034 0.000 2.441 120 D HA -0.028 4.640 4.640 0.047 0.000 0.243 120 D C 0.343 176.691 176.300 0.080 0.000 1.257 120 D CA 0.881 54.906 54.000 0.043 0.000 1.027 120 D CB -1.001 39.805 40.800 0.009 0.000 1.084 120 D HN 0.244 8.622 8.370 0.015 0.000 0.514 121 V N -0.924 119.081 119.914 0.153 0.000 3.376 121 V HA 0.331 4.678 4.120 0.378 0.000 0.313 121 V C 0.411 176.640 176.094 0.224 0.000 1.393 121 V CA -0.122 62.373 62.300 0.325 0.000 1.125 121 V CB 0.424 32.489 31.823 0.404 0.000 1.037 121 V HN -0.363 7.894 8.190 0.140 0.017 0.440 122 R N -0.573 119.980 120.500 0.089 0.000 2.241 122 R HA -0.229 4.168 4.340 0.095 0.000 0.224 122 R C 1.192 177.486 176.300 -0.010 0.000 1.101 122 R CA 2.375 58.508 56.100 0.056 0.000 0.995 122 R CB -1.117 29.200 30.300 0.029 0.000 0.870 122 R HN 0.237 8.479 8.270 0.067 0.068 0.463 123 Q N -0.858 118.859 119.800 -0.139 0.000 2.119 123 Q HA -0.233 4.023 4.340 -0.141 0.000 0.201 123 Q C 2.600 178.463 176.000 -0.228 0.000 0.972 123 Q CA 2.736 58.393 55.803 -0.244 0.000 0.847 123 Q CB -0.284 28.202 28.738 -0.421 0.000 0.903 123 Q HN 0.136 8.263 8.270 -0.163 0.046 0.433 124 Y N -4.107 116.225 120.300 0.052 0.000 2.352 124 Y HA -0.286 4.299 4.550 0.058 0.000 0.292 124 Y C 0.514 176.448 175.900 0.056 0.000 1.136 124 Y CA 2.375 60.514 58.100 0.064 0.000 1.227 124 Y CB -0.039 38.477 38.460 0.093 0.000 0.991 124 Y HN -0.585 7.501 8.280 -0.324 0.000 0.545 125 V N -10.107 109.910 119.914 0.173 0.000 3.214 125 V HA 0.222 4.408 4.120 0.110 0.000 0.330 125 V C -1.143 174.984 176.094 0.056 0.000 1.403 125 V CA -2.111 60.256 62.300 0.112 0.000 1.143 125 V CB -0.162 31.734 31.823 0.121 0.000 1.098 125 V HN -0.990 7.157 8.190 0.155 0.136 0.463 126 Q N 2.250 122.068 119.800 0.030 0.000 2.452 126 Q HA -0.068 4.278 4.340 0.010 0.000 0.230 126 Q C 0.376 176.379 176.000 0.004 0.000 1.180 126 Q CA -0.062 55.745 55.803 0.006 0.000 0.914 126 Q CB -1.171 27.555 28.738 -0.020 0.000 1.408 126 Q HN -0.807 7.302 8.270 0.025 0.176 0.520 127 G N 2.172 110.976 108.800 0.007 0.000 2.272 127 G HA2 -0.342 3.618 3.960 0.000 0.000 0.280 127 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.280 127 G C -0.615 174.285 174.900 -0.000 0.000 1.067 127 G CA 0.425 45.525 45.100 0.001 0.000 0.902 127 G HN 0.192 8.489 8.290 0.012 0.000 0.500 128 c N -1.420 117.185 118.600 0.009 0.000 2.611 128 c HA 0.199 4.768 4.570 -0.002 0.000 0.283 128 c C -0.180 173.903 174.090 -0.011 0.000 1.340 128 c CA 0.231 56.563 56.329 0.006 0.000 1.716 128 c CB 0.862 43.394 42.510 0.035 0.000 2.134 128 c HN -0.158 8.082 8.230 0.018 0.000 0.526 129 G N -0.220 108.579 108.800 -0.003 0.000 4.876 129 G HA2 0.179 4.124 3.960 -0.025 0.000 0.219 129 G HA3 0.179 4.128 3.960 -0.019 0.000 0.219 129 G C -1.464 173.432 174.900 -0.007 0.000 0.877 129 G CA -0.363 44.728 45.100 -0.015 0.000 0.718 129 G HN -0.177 8.119 8.290 0.010 0.000 0.518 130 V N 0.000 119.912 119.914 -0.004 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 130 V CB 0.000 31.825 31.823 0.003 0.000 1.184 130 V HN 0.000 8.187 8.190 -0.005 0.000 0.556