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 2ys5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLNR DSVPDNHPTK FKVTNVDDEG VELGSGVMEL TQSELVLHLH DATA SEQUENCE RREAVRWPYL CLRRYGYDSN LFSFESGRRC QTGQGIFAFK CSRAEEIFNL DATA SEQUENCE LQDLMQCNSI NVMEEPVIIT RNSHPAELDL PRAPQPPNAL GYTVSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 S N 0.561 116.239 115.700 -0.035 0.000 2.595 2 S HA 0.771 5.222 4.470 -0.032 0.000 0.270 2 S C -0.906 173.676 174.600 -0.030 0.000 1.145 2 S CA -0.661 57.519 58.200 -0.034 0.000 0.825 2 S CB 1.052 64.229 63.200 -0.038 0.000 1.107 2 S HN 0.970 9.260 8.310 -0.034 0.000 0.461 3 S N 0.493 116.176 115.700 -0.030 0.000 2.661 3 S HA 0.241 4.695 4.470 -0.026 0.000 0.268 3 S C -1.731 172.853 174.600 -0.028 0.000 1.162 3 S CA -0.043 58.141 58.200 -0.026 0.000 0.817 3 S CB 1.440 64.627 63.200 -0.021 0.000 1.141 3 S HN 0.267 8.559 8.310 -0.031 0.000 0.477 4 G N 0.218 109.003 108.800 -0.024 0.000 2.789 4 G HA2 -0.125 3.823 3.960 -0.020 0.000 0.353 4 G HA3 -0.125 3.818 3.960 -0.028 0.000 0.353 4 G C -1.451 173.436 174.900 -0.021 0.000 1.220 4 G CA -0.640 44.445 45.100 -0.024 0.000 1.204 4 G HN -0.077 8.200 8.290 -0.021 0.000 0.574 5 S N 1.950 117.641 115.700 -0.015 0.000 2.482 5 S HA 0.537 5.000 4.470 -0.011 0.000 0.303 5 S C -0.768 173.827 174.600 -0.009 0.000 1.091 5 S CA -0.151 58.043 58.200 -0.011 0.000 1.057 5 S CB 1.996 65.192 63.200 -0.008 0.000 1.031 5 S HN 0.068 8.370 8.310 -0.014 0.000 0.485 6 S N 2.987 118.684 115.700 -0.006 0.000 2.569 6 S HA 0.186 4.652 4.470 -0.006 0.000 0.280 6 S C 0.321 174.919 174.600 -0.002 0.000 1.111 6 S CA -0.132 58.065 58.200 -0.005 0.000 0.887 6 S CB 1.059 64.256 63.200 -0.005 0.000 1.095 6 S HN 0.165 8.473 8.310 -0.005 0.000 0.476 7 G N 2.187 110.986 108.800 -0.003 0.000 3.639 7 G HA2 0.211 4.169 3.960 -0.002 0.000 0.279 7 G HA3 0.211 4.169 3.960 -0.003 0.000 0.279 7 G C -1.321 173.578 174.900 -0.002 0.000 1.312 7 G CA -0.084 45.015 45.100 -0.002 0.000 1.355 7 G HN 0.240 8.528 8.290 -0.004 0.000 0.595 8 L N 0.324 121.546 121.223 -0.001 0.000 2.296 8 L HA 0.026 4.364 4.340 -0.003 0.000 0.286 8 L C -0.530 176.339 176.870 -0.002 0.000 1.023 8 L CA -0.634 54.205 54.840 -0.002 0.000 0.812 8 L CB 1.459 43.517 42.059 -0.000 0.000 1.223 8 L HN -0.903 7.232 8.230 0.000 0.094 0.421 9 N N 4.354 123.051 118.700 -0.005 0.000 2.482 9 N HA -0.030 4.704 4.740 -0.010 0.000 0.260 9 N C -0.370 175.133 175.510 -0.013 0.000 1.236 9 N CA 0.352 53.396 53.050 -0.010 0.000 0.938 9 N CB 0.462 38.943 38.487 -0.011 0.000 1.128 9 N HN 0.183 8.560 8.380 -0.006 0.000 0.448 10 R N 0.493 120.980 120.500 -0.022 0.000 2.407 10 R HA 0.134 4.460 4.340 -0.024 0.000 0.303 10 R C -0.238 176.037 176.300 -0.041 0.000 0.981 10 R CA -0.344 55.736 56.100 -0.034 0.000 0.905 10 R CB 0.562 30.829 30.300 -0.055 0.000 1.099 10 R HN 0.322 8.578 8.270 -0.024 0.000 0.459 11 D N 2.910 123.286 120.400 -0.040 0.000 2.414 11 D HA -0.104 4.516 4.640 -0.033 0.000 0.237 11 D C -0.593 175.677 176.300 -0.050 0.000 0.975 11 D CA 0.763 54.740 54.000 -0.037 0.000 0.917 11 D CB 0.193 40.978 40.800 -0.026 0.000 1.061 11 D HN 0.521 8.869 8.370 -0.036 0.000 0.480 12 S N -0.176 115.488 115.700 -0.059 0.000 2.677 12 S HA -0.036 4.387 4.470 -0.078 0.000 0.283 12 S C -0.785 173.751 174.600 -0.106 0.000 1.159 12 S CA -0.763 57.394 58.200 -0.072 0.000 1.001 12 S CB 1.901 65.073 63.200 -0.046 0.000 1.032 12 S HN -0.447 7.831 8.310 -0.054 0.000 0.487 13 V N 5.639 125.458 119.914 -0.159 0.000 2.509 13 V HA 0.015 3.921 4.120 -0.356 0.000 0.297 13 V C -1.246 174.755 176.094 -0.156 0.000 1.014 13 V CA -2.178 59.970 62.300 -0.253 0.000 1.127 13 V CB 0.558 32.200 31.823 -0.303 0.000 0.925 13 V HN 0.059 8.161 8.190 -0.147 0.000 0.480 14 P HA 0.152 4.554 4.420 -0.030 0.000 0.273 14 P C -0.858 176.422 177.300 -0.033 0.000 1.250 14 P CA -0.833 62.242 63.100 -0.040 0.000 0.793 14 P CB 1.154 32.862 31.700 0.014 0.000 1.011 15 D N -2.881 117.517 120.400 -0.003 0.000 2.340 15 D HA -0.147 4.505 4.640 0.019 0.000 0.220 15 D C -0.847 175.469 176.300 0.028 0.000 1.039 15 D CA 0.963 54.975 54.000 0.021 0.000 0.866 15 D CB 0.074 40.897 40.800 0.040 0.000 0.913 15 D HN 0.248 8.620 8.370 0.004 0.000 0.523 16 N N -4.092 114.607 118.700 -0.001 0.000 2.451 16 N HA -0.017 4.740 4.740 0.027 0.000 0.271 16 N C -1.097 174.347 175.510 -0.110 0.000 1.410 16 N CA -1.509 51.533 53.050 -0.013 0.000 0.884 16 N CB -0.994 37.504 38.487 0.019 0.000 1.332 16 N HN -0.445 7.846 8.380 -0.001 0.088 0.498 17 H N 2.950 121.815 119.070 -0.342 0.000 2.815 17 H HA 0.030 4.431 4.556 -0.258 0.000 0.350 17 H C 0.118 175.031 175.328 -0.692 0.000 1.080 17 H CA -0.031 55.766 56.048 -0.419 0.000 1.433 17 H CB 2.070 31.602 29.762 -0.383 0.000 1.432 17 H HN -0.754 7.457 8.280 -0.115 0.000 0.592 18 P HA -0.084 4.251 4.420 -0.142 0.000 0.217 18 P C -0.105 177.049 177.300 -0.242 0.000 1.151 18 P CA 1.823 64.704 63.100 -0.364 0.000 0.828 18 P CB 0.723 32.245 31.700 -0.296 0.000 0.788 19 T N -7.293 107.067 114.554 -0.323 0.000 3.037 19 T HA -0.015 4.415 4.350 0.133 0.000 0.252 19 T C -0.501 174.248 174.700 0.081 0.000 1.073 19 T CA 0.365 62.472 62.100 0.012 0.000 1.091 19 T CB 1.088 69.987 68.868 0.051 0.000 0.935 19 T HN -0.621 7.234 8.240 -0.640 0.000 0.488 20 K N 2.030 122.365 120.400 -0.108 0.000 2.281 20 K HA 0.529 5.057 4.320 0.111 -0.142 0.242 20 K C -0.618 175.586 176.600 -0.660 0.000 0.971 20 K CA -1.144 55.069 56.287 -0.123 0.000 0.834 20 K CB 3.452 35.905 32.500 -0.078 0.000 1.181 20 K HN -0.873 7.330 8.250 -0.079 0.000 0.435 21 F N -0.347 119.649 119.950 0.077 0.000 2.991 21 F HA 0.136 4.704 4.527 0.068 0.000 0.355 21 F C -1.057 174.783 175.800 0.066 0.000 1.262 21 F CA -0.703 57.333 58.000 0.058 0.000 1.127 21 F CB 3.329 42.340 39.000 0.018 0.000 1.447 21 F HN 0.090 8.520 8.300 0.216 0.000 0.584 22 K N 6.786 127.293 120.400 0.179 0.000 2.395 22 K HA -0.079 4.428 4.320 0.146 -0.100 0.283 22 K C -0.678 176.037 176.600 0.190 0.000 1.068 22 K CA 1.151 57.530 56.287 0.153 0.000 1.039 22 K CB -0.366 32.195 32.500 0.102 0.000 0.924 22 K HN 0.320 8.643 8.250 0.122 0.000 0.468 23 V N -0.451 119.586 119.914 0.205 0.000 2.994 23 V HA 0.539 4.909 4.120 0.244 -0.104 0.318 23 V C -1.034 175.226 176.094 0.276 0.000 1.085 23 V CA -3.163 59.287 62.300 0.249 0.000 0.998 23 V CB 2.689 34.659 31.823 0.245 0.000 1.063 23 V HN 0.588 8.802 8.190 0.194 0.092 0.447 24 T N 3.026 117.769 114.554 0.316 0.000 2.963 24 T HA 0.303 4.906 4.350 0.247 -0.105 0.328 24 T C -0.964 173.889 174.700 0.254 0.000 1.048 24 T CA -1.175 61.079 62.100 0.256 0.000 1.033 24 T CB 0.682 69.646 68.868 0.160 0.000 1.010 24 T HN 0.128 8.572 8.240 0.340 0.000 0.469 25 N N 9.563 128.427 118.700 0.273 0.000 2.374 25 N HA -0.147 4.418 4.740 -0.558 -0.159 0.269 25 N C -1.192 174.239 175.510 -0.131 0.000 1.310 25 N CA 1.347 54.321 53.050 -0.126 0.000 0.877 25 N CB 0.540 38.958 38.487 -0.114 0.000 1.096 25 N HN 0.032 8.633 8.380 0.369 0.000 0.484 26 V N -0.138 119.651 119.914 -0.209 0.000 3.204 26 V HA 1.000 5.198 4.120 -0.074 -0.123 0.316 26 V C -1.347 174.651 176.094 -0.160 0.000 1.160 26 V CA -3.012 59.215 62.300 -0.121 0.000 1.044 26 V CB 3.451 35.237 31.823 -0.063 0.000 1.136 26 V HN -0.410 7.577 8.190 -0.339 0.000 0.455 27 D N -1.953 118.384 120.400 -0.106 0.000 2.494 27 D HA 0.140 4.700 4.640 -0.134 0.000 0.259 27 D C 0.320 176.561 176.300 -0.098 0.000 1.109 27 D CA -1.781 52.156 54.000 -0.106 0.000 1.040 27 D CB 1.831 42.587 40.800 -0.072 0.000 1.175 27 D HN -0.511 7.814 8.370 -0.075 0.000 0.584 28 D N -1.656 118.687 120.400 -0.095 0.000 2.170 28 D HA -0.299 4.281 4.640 -0.100 0.000 0.193 28 D C 0.386 176.647 176.300 -0.066 0.000 1.004 28 D CA 2.934 56.883 54.000 -0.086 0.000 0.860 28 D CB 0.091 40.845 40.800 -0.078 0.000 0.931 28 D HN 0.215 8.527 8.370 -0.096 0.000 0.448 29 E N -3.436 116.731 120.200 -0.055 0.000 2.150 29 E HA -0.186 4.140 4.350 -0.039 0.000 0.193 29 E C 1.054 177.632 176.600 -0.037 0.000 0.985 29 E CA 0.280 56.655 56.400 -0.041 0.000 0.814 29 E CB 0.634 30.314 29.700 -0.033 0.000 0.752 29 E HN -0.501 8.094 8.360 -0.055 -0.268 0.466 30 G N -2.288 106.486 108.800 -0.043 0.000 2.192 30 G HA2 -0.248 3.728 3.960 -0.041 0.000 0.193 30 G HA3 -0.248 3.698 3.960 -0.024 0.000 0.193 30 G C -0.184 174.704 174.900 -0.021 0.000 0.999 30 G CA -0.463 44.617 45.100 -0.032 0.000 0.659 30 G HN -0.157 8.227 8.290 -0.052 -0.126 0.503 31 V N -2.444 117.457 119.914 -0.022 0.000 3.484 31 V HA -0.059 4.058 4.120 -0.004 0.000 0.304 31 V C -1.301 174.788 176.094 -0.009 0.000 1.116 31 V CA 0.104 62.397 62.300 -0.012 0.000 1.187 31 V CB 0.584 32.398 31.823 -0.014 0.000 1.062 31 V HN -0.579 7.738 8.190 -0.029 -0.144 0.489 32 E N 1.527 121.729 120.200 0.004 0.000 2.081 32 E HA -0.032 4.327 4.350 0.015 0.000 0.281 32 E C -0.341 176.266 176.600 0.012 0.000 0.986 32 E CA -0.106 56.303 56.400 0.015 0.000 0.796 32 E CB 0.392 30.110 29.700 0.029 0.000 1.085 32 E HN 0.008 8.372 8.360 0.006 0.000 0.398 33 L N 4.730 125.958 121.223 0.008 0.000 2.189 33 L HA 0.327 4.673 4.340 0.009 0.000 0.199 33 L C 0.793 177.682 176.870 0.033 0.000 1.074 33 L CA 0.898 55.744 54.840 0.011 0.000 0.783 33 L CB 0.882 42.938 42.059 -0.005 0.000 0.955 33 L HN 0.380 8.610 8.230 0.001 0.000 0.460 34 G N -3.620 105.212 108.800 0.053 0.000 2.696 34 G HA2 0.174 4.173 3.960 0.064 0.000 0.295 34 G HA3 0.174 4.189 3.960 0.092 0.000 0.295 34 G C -2.555 172.417 174.900 0.120 0.000 1.398 34 G CA -0.335 44.813 45.100 0.081 0.000 0.920 34 G HN -0.763 7.556 8.290 0.048 0.000 0.492 35 S N -0.296 115.475 115.700 0.118 0.000 2.585 35 S HA 0.291 4.857 4.470 0.161 0.000 0.277 35 S C -0.313 174.393 174.600 0.177 0.000 1.241 35 S CA -1.199 57.086 58.200 0.142 0.000 1.041 35 S CB 2.152 65.413 63.200 0.102 0.000 0.987 35 S HN 0.062 8.428 8.310 0.094 0.000 0.512 36 G N -0.770 108.154 108.800 0.206 0.000 2.660 36 G HA2 0.478 4.715 3.960 0.203 0.000 0.290 36 G HA3 0.478 4.591 3.960 0.256 0.000 0.290 36 G C -3.173 171.847 174.900 0.201 0.000 1.432 36 G CA 0.290 45.521 45.100 0.219 0.000 0.807 36 G HN 0.434 8.848 8.290 0.207 0.000 0.485 37 V N 0.617 120.660 119.914 0.215 0.000 2.444 37 V HA 0.256 4.482 4.120 0.178 0.000 0.294 37 V C -1.658 174.584 176.094 0.247 0.000 1.022 37 V CA -1.031 61.392 62.300 0.205 0.000 0.850 37 V CB 2.565 34.479 31.823 0.151 0.000 0.992 37 V HN 0.038 8.379 8.190 0.251 0.000 0.426 38 M N 8.591 128.314 119.600 0.204 0.000 2.233 38 M HA 0.318 5.033 4.480 0.159 -0.139 0.355 38 M C -2.171 174.273 176.300 0.240 0.000 1.191 38 M CA -1.523 53.886 55.300 0.182 0.000 1.101 38 M CB 2.635 35.305 32.600 0.116 0.000 1.592 38 M HN 0.092 8.505 8.290 0.205 0.000 0.461 39 E N 5.067 125.392 120.200 0.208 0.000 2.210 39 E HA 0.444 5.072 4.350 0.241 -0.133 0.266 39 E C -2.167 174.538 176.600 0.176 0.000 0.883 39 E CA -1.745 54.781 56.400 0.210 0.000 0.761 39 E CB 3.716 33.544 29.700 0.213 0.000 1.156 39 E HN -0.088 8.371 8.360 0.165 0.000 0.412 40 L N 7.521 128.869 121.223 0.209 0.000 2.417 40 L HA 0.452 4.932 4.340 0.234 0.000 0.258 40 L C -0.896 176.087 176.870 0.190 0.000 1.088 40 L CA -0.895 54.069 54.840 0.206 0.000 0.975 40 L CB -0.537 41.622 42.059 0.167 0.000 1.341 40 L HN -0.183 8.194 8.230 0.245 0.000 0.431 41 T N 1.103 115.773 114.554 0.193 0.000 2.855 41 T HA 0.273 4.697 4.350 0.124 0.000 0.281 41 T C 1.266 176.103 174.700 0.228 0.000 1.007 41 T CA -2.477 59.715 62.100 0.153 0.000 1.009 41 T CB 2.713 71.639 68.868 0.097 0.000 0.983 41 T HN -0.545 7.801 8.240 0.178 0.000 0.455 42 Q N 6.662 126.558 119.800 0.161 0.000 2.224 42 Q HA -0.368 4.063 4.340 0.153 0.000 0.213 42 Q C 0.941 177.085 176.000 0.241 0.000 0.998 42 Q CA 3.277 59.181 55.803 0.168 0.000 0.895 42 Q CB -0.430 28.351 28.738 0.072 0.000 0.926 42 Q HN 0.703 9.035 8.270 0.103 0.000 0.417 43 S N -2.292 113.489 115.700 0.135 0.000 2.380 43 S HA -0.276 4.226 4.470 0.053 0.000 0.217 43 S C -0.183 174.386 174.600 -0.052 0.000 1.036 43 S CA 2.733 60.962 58.200 0.049 0.000 1.050 43 S CB 0.440 63.642 63.200 0.003 0.000 1.016 43 S HN -0.437 7.906 8.310 0.106 0.031 0.419 44 E N -5.892 114.179 120.200 -0.216 0.000 2.429 44 E HA 0.007 3.378 4.350 -1.631 0.000 0.277 44 E C -2.291 174.010 176.600 -0.498 0.000 1.130 44 E CA -1.054 54.928 56.400 -0.697 0.000 0.875 44 E CB 1.268 30.709 29.700 -0.431 0.000 1.443 44 E HN -1.014 7.289 8.360 -0.094 0.000 0.444 45 L N 0.611 121.519 121.223 -0.524 0.000 2.281 45 L HA 0.510 5.025 4.340 -0.095 -0.232 0.285 45 L C -1.185 175.676 176.870 -0.016 0.000 1.074 45 L CA -0.781 53.952 54.840 -0.179 0.000 0.817 45 L CB 1.360 43.302 42.059 -0.196 0.000 1.168 45 L HN -0.011 7.803 8.230 -0.694 0.000 0.434 46 V N 3.812 123.729 119.914 0.005 0.000 2.588 46 V HA 0.469 4.696 4.120 -0.070 -0.149 0.304 46 V C -1.360 174.707 176.094 -0.045 0.000 1.042 46 V CA -1.471 60.793 62.300 -0.060 0.000 0.877 46 V CB 2.780 34.507 31.823 -0.160 0.000 0.996 46 V HN -0.316 7.888 8.190 0.023 0.000 0.425 47 L N 6.143 127.359 121.223 -0.011 0.000 2.322 47 L HA 0.475 5.075 4.340 0.100 -0.199 0.279 47 L C -0.882 175.879 176.870 -0.182 0.000 1.036 47 L CA -1.558 53.312 54.840 0.049 0.000 0.807 47 L CB 2.260 44.505 42.059 0.310 0.000 1.226 47 L HN 0.066 8.288 8.230 -0.015 0.000 0.433 48 H N 1.958 121.093 119.070 0.108 0.000 2.524 48 H HA 0.378 4.972 4.556 0.063 0.000 0.353 48 H C -1.067 174.325 175.328 0.106 0.000 1.136 48 H CA -0.369 55.728 56.048 0.082 0.000 1.193 48 H CB 2.228 32.025 29.762 0.057 0.000 1.558 48 H HN 0.006 8.427 8.280 0.235 0.000 0.515 49 L N -1.960 119.386 121.223 0.205 0.000 2.669 49 L HA 0.429 4.886 4.340 0.195 0.000 0.255 49 L C -1.386 175.599 176.870 0.191 0.000 1.123 49 L CA -1.522 53.431 54.840 0.189 0.000 0.941 49 L CB 1.646 43.809 42.059 0.173 0.000 1.552 49 L HN 0.038 8.376 8.230 0.180 0.000 0.394 50 H N 0.812 119.928 119.070 0.077 0.000 2.861 50 H HA -0.118 4.469 4.556 0.052 0.000 0.391 50 H C 0.920 176.277 175.328 0.048 0.000 1.601 50 H CA 1.109 57.191 56.048 0.056 0.000 1.467 50 H CB 0.803 30.594 29.762 0.048 0.000 1.500 50 H HN 0.141 8.583 8.280 0.270 0.000 0.594 51 R N -1.716 118.433 120.500 -0.585 0.000 2.228 51 R HA -0.376 3.827 4.340 -0.230 0.000 0.264 51 R C 0.417 176.630 176.300 -0.145 0.000 1.179 51 R CA 1.741 57.622 56.100 -0.364 0.000 0.998 51 R CB -0.625 29.388 30.300 -0.479 0.000 0.885 51 R HN 0.222 7.512 8.270 -1.632 0.000 0.466 52 R N -2.904 117.551 120.500 -0.075 0.000 2.715 52 R HA -0.219 4.114 4.340 -0.011 0.000 0.266 52 R C -0.276 176.020 176.300 -0.006 0.000 0.981 52 R CA 0.270 56.369 56.100 -0.001 0.000 1.105 52 R CB 0.260 30.597 30.300 0.062 0.000 0.953 52 R HN -0.154 8.034 8.270 -0.078 0.036 0.432 53 E N -0.235 119.959 120.200 -0.010 0.000 2.415 53 E HA -0.190 4.139 4.350 -0.035 0.000 0.262 53 E C -0.332 176.247 176.600 -0.034 0.000 1.038 53 E CA 0.180 56.563 56.400 -0.029 0.000 0.921 53 E CB 0.291 29.969 29.700 -0.037 0.000 0.950 53 E HN -0.073 8.285 8.360 -0.004 0.000 0.438 54 A N 3.203 125.982 122.820 -0.068 0.000 2.257 54 A HA 0.001 4.283 4.320 -0.063 0.000 0.290 54 A C -1.554 175.917 177.584 -0.189 0.000 1.201 54 A CA -0.544 51.427 52.037 -0.110 0.000 0.863 54 A CB 1.520 20.428 19.000 -0.154 0.000 1.256 54 A HN 0.066 8.174 8.150 -0.071 0.000 0.506 55 V N -3.380 116.361 119.914 -0.288 0.000 3.114 55 V HA 0.365 4.185 4.120 -0.500 0.000 0.308 55 V C -1.527 174.121 176.094 -0.743 0.000 1.168 55 V CA -1.251 60.706 62.300 -0.572 0.000 1.015 55 V CB 4.381 35.755 31.823 -0.748 0.000 1.050 55 V HN 0.069 8.111 8.190 -0.247 0.000 0.433 56 R N 0.045 119.961 120.500 -0.974 0.000 2.771 56 R HA 0.733 4.956 4.340 -0.463 -0.160 0.274 56 R C -1.790 173.984 176.300 -0.876 0.000 0.987 56 R CA -1.200 54.483 56.100 -0.694 0.000 0.908 56 R CB 3.249 33.316 30.300 -0.389 0.000 1.213 56 R HN 0.175 7.831 8.270 -1.023 0.000 0.468 57 W N -0.370 120.800 121.300 -0.217 0.000 2.687 57 W HA 0.516 5.101 4.660 -0.125 0.000 0.328 57 W C -3.224 173.119 176.519 -0.295 0.000 1.012 57 W CA -2.170 55.048 57.345 -0.211 0.000 1.262 57 W CB 3.071 32.378 29.460 -0.255 0.000 1.331 57 W HN 0.777 8.911 8.180 -0.077 0.000 0.433 58 P HA 0.191 4.483 4.420 -0.213 0.000 0.271 58 P C -0.210 177.064 177.300 -0.043 0.000 1.220 58 P CA -0.518 62.521 63.100 -0.100 0.000 0.768 58 P CB 0.932 32.617 31.700 -0.025 0.000 0.848 59 Y N 2.780 123.080 120.300 0.000 0.000 2.365 59 Y HA -0.330 4.186 4.550 -0.057 0.000 0.287 59 Y C 1.175 177.071 175.900 -0.007 0.000 1.162 59 Y CA 2.459 60.539 58.100 -0.033 0.000 1.260 59 Y CB -0.701 37.722 38.460 -0.062 0.000 0.976 59 Y HN 0.265 8.366 8.280 -0.298 0.000 0.548 60 L N -0.995 120.317 121.223 0.148 0.000 1.925 60 L HA -0.343 4.060 4.340 0.106 0.000 0.215 60 L C 1.637 178.575 176.870 0.114 0.000 1.082 60 L CA 2.466 57.372 54.840 0.109 0.000 0.764 60 L CB -1.522 40.584 42.059 0.078 0.000 0.887 60 L HN -0.460 7.786 8.230 0.116 0.053 0.432 61 C N -3.586 115.782 119.300 0.114 0.000 2.353 61 C HA -0.317 4.213 4.460 0.117 0.000 0.272 61 C C 1.279 176.365 174.990 0.160 0.000 1.165 61 C CA 2.685 61.784 59.018 0.135 0.000 1.786 61 C CB -0.103 27.734 27.740 0.162 0.000 2.071 61 C HN -0.278 8.011 8.230 0.098 0.000 0.451 62 L N -0.543 120.786 121.223 0.177 0.000 2.949 62 L HA -0.362 4.298 4.340 0.234 -0.179 0.293 62 L C 0.449 177.439 176.870 0.199 0.000 1.021 62 L CA 1.315 56.274 54.840 0.199 0.000 1.064 62 L CB -1.647 40.513 42.059 0.169 0.000 1.524 62 L HN -0.793 7.539 8.230 0.167 -0.002 0.435 63 R N 1.956 122.572 120.500 0.194 0.000 2.062 63 R HA -0.098 4.335 4.340 0.155 0.000 0.226 63 R C 0.443 176.866 176.300 0.205 0.000 1.125 63 R CA 0.781 56.982 56.100 0.168 0.000 0.966 63 R CB 0.544 30.919 30.300 0.125 0.000 0.861 63 R HN -0.445 7.942 8.270 0.195 0.000 0.433 64 R N -0.658 119.975 120.500 0.221 0.000 2.628 64 R HA 0.273 4.746 4.340 0.222 0.000 0.288 64 R C -2.400 174.085 176.300 0.309 0.000 0.980 64 R CA -0.481 55.745 56.100 0.210 0.000 0.891 64 R CB 2.693 33.046 30.300 0.088 0.000 1.188 64 R HN -0.442 7.954 8.270 0.210 0.000 0.450 65 Y N 0.948 121.335 120.300 0.145 0.000 2.317 65 Y HA 0.694 5.353 4.550 0.181 0.000 0.325 65 Y C -1.544 174.486 175.900 0.215 0.000 1.066 65 Y CA -2.013 56.210 58.100 0.205 0.000 1.203 65 Y CB 0.553 39.173 38.460 0.267 0.000 1.127 65 Y HN 0.308 8.587 8.280 -0.001 0.000 0.451 66 G N 4.272 113.144 108.800 0.120 0.000 3.107 66 G HA2 0.353 4.226 3.960 -0.144 0.000 0.232 66 G HA3 0.353 4.280 3.960 -0.054 0.000 0.232 66 G C -3.115 171.924 174.900 0.232 0.000 1.339 66 G CA -0.892 44.217 45.100 0.015 0.000 1.033 66 G HN 0.242 8.620 8.290 0.146 0.000 0.567 67 Y N -4.243 115.967 120.300 -0.151 0.000 2.713 67 Y HA 0.615 5.293 4.550 0.214 0.000 0.335 67 Y C -2.701 173.158 175.900 -0.068 0.000 1.222 67 Y CA -1.327 56.763 58.100 -0.017 0.000 1.061 67 Y CB 2.662 41.059 38.460 -0.105 0.000 1.314 67 Y HN -0.081 8.151 8.280 -0.079 0.000 0.453 68 D N -1.383 118.829 120.400 -0.313 0.000 2.755 68 D HA 0.091 4.272 4.640 -0.765 0.000 0.277 68 D C -1.870 174.366 176.300 -0.106 0.000 1.261 68 D CA -0.624 53.135 54.000 -0.401 0.000 0.759 68 D CB 3.223 43.876 40.800 -0.246 0.000 1.279 68 D HN 0.083 8.512 8.370 0.099 0.000 0.420 69 S N 2.704 118.346 115.700 -0.097 0.000 3.074 69 S HA -0.250 4.243 4.470 0.038 0.000 0.359 69 S C 0.152 174.778 174.600 0.044 0.000 1.207 69 S CA 2.037 60.238 58.200 0.001 0.000 1.061 69 S CB -0.291 62.901 63.200 -0.013 0.000 0.769 69 S HN 0.433 8.645 8.310 -0.163 0.000 0.512 70 N N -0.871 117.882 118.700 0.088 0.000 2.696 70 N HA -0.469 4.511 4.740 0.132 -0.162 0.254 70 N C -1.693 173.891 175.510 0.122 0.000 0.988 70 N CA 1.004 54.120 53.050 0.109 0.000 0.775 70 N CB -1.380 37.158 38.487 0.085 0.000 0.933 70 N HN 0.323 8.763 8.380 0.099 0.000 0.539 71 L N -2.137 119.173 121.223 0.145 0.000 2.505 71 L HA 0.485 5.068 4.340 0.172 -0.140 0.266 71 L C -3.096 173.942 176.870 0.280 0.000 0.954 71 L CA -0.092 54.843 54.840 0.158 0.000 0.852 71 L CB 3.015 45.108 42.059 0.056 0.000 1.282 71 L HN -0.120 8.111 8.230 0.150 0.090 0.403 72 F N 6.550 126.590 119.950 0.149 0.000 2.574 72 F HA 0.428 5.057 4.527 0.169 0.000 0.313 72 F C -3.030 172.920 175.800 0.250 0.000 1.130 72 F CA -1.047 57.071 58.000 0.196 0.000 0.936 72 F CB 3.502 42.625 39.000 0.205 0.000 1.219 72 F HN 0.731 9.239 8.300 0.346 0.000 0.445 73 S N 5.583 120.962 115.700 -0.534 0.000 2.638 73 S HA 0.762 5.037 4.470 -0.537 -0.128 0.274 73 S C -2.271 172.049 174.600 -0.466 0.000 1.157 73 S CA -1.749 56.137 58.200 -0.524 0.000 0.826 73 S CB 2.244 65.268 63.200 -0.294 0.000 1.139 73 S HN 0.218 8.294 8.310 -0.390 0.000 0.474 74 F N -3.735 116.040 119.950 -0.292 0.000 2.641 74 F HA 0.586 5.055 4.527 -0.096 0.000 0.308 74 F C -2.466 173.310 175.800 -0.040 0.000 1.105 74 F CA -1.582 56.326 58.000 -0.154 0.000 0.964 74 F CB 2.626 41.519 39.000 -0.179 0.000 1.294 74 F HN -0.227 7.472 8.300 -1.002 0.000 0.442 75 E N 0.288 120.590 120.200 0.169 0.000 2.197 75 E HA 0.355 4.710 4.350 0.008 0.000 0.281 75 E C -1.549 175.192 176.600 0.236 0.000 0.995 75 E CA -1.461 55.005 56.400 0.111 0.000 0.808 75 E CB 2.972 32.707 29.700 0.057 0.000 1.093 75 E HN -0.157 8.333 8.360 0.216 0.000 0.394 76 S N 6.092 121.949 115.700 0.261 0.000 2.568 76 S HA 0.284 4.928 4.470 0.289 0.000 0.293 76 S C -0.382 174.359 174.600 0.234 0.000 1.089 76 S CA -1.250 57.147 58.200 0.328 0.000 0.945 76 S CB 3.776 67.307 63.200 0.552 0.000 1.077 76 S HN -0.301 8.124 8.310 0.191 0.000 0.485 77 G N 0.414 109.335 108.800 0.202 0.000 2.529 77 G HA2 -0.052 3.976 3.960 0.114 0.000 0.234 77 G HA3 -0.052 3.982 3.960 0.124 0.000 0.234 77 G C -0.452 174.538 174.900 0.151 0.000 1.527 77 G CA 0.092 45.278 45.100 0.144 0.000 1.062 77 G HN 0.386 8.803 8.290 0.212 0.000 0.558 78 R N -1.458 119.109 120.500 0.113 0.000 2.437 78 R HA 0.006 4.415 4.340 0.128 0.008 0.257 78 R C 1.342 177.696 176.300 0.089 0.000 0.927 78 R CA 0.413 56.575 56.100 0.103 0.000 1.078 78 R CB -0.428 29.916 30.300 0.072 0.000 1.161 78 R HN 0.358 8.685 8.270 0.095 0.000 0.529 79 R N -1.388 119.163 120.500 0.086 0.000 2.275 79 R HA -0.063 4.306 4.340 0.048 0.000 0.199 79 R C -0.762 175.570 176.300 0.054 0.000 0.989 79 R CA 0.740 56.877 56.100 0.061 0.000 1.016 79 R CB -0.637 29.695 30.300 0.053 0.000 0.918 79 R HN 0.119 8.396 8.270 0.097 0.051 0.473 80 C N 0.441 119.795 119.300 0.090 0.000 2.604 80 C HA 0.202 4.667 4.460 0.009 0.000 0.396 80 C C 1.200 176.196 174.990 0.010 0.000 1.282 80 C CA -1.344 57.709 59.018 0.059 0.000 2.292 80 C CB 2.016 29.862 27.740 0.176 0.000 2.633 80 C HN -0.458 7.799 8.230 0.130 0.050 0.620 81 Q N 4.288 124.027 119.800 -0.101 0.000 1.991 81 Q HA -0.389 3.903 4.340 -0.080 0.000 0.213 81 Q C 0.875 176.849 176.000 -0.043 0.000 1.022 81 Q CA 2.880 58.613 55.803 -0.118 0.000 0.877 81 Q CB -0.080 28.512 28.738 -0.244 0.000 0.970 81 Q HN 0.382 8.554 8.270 -0.163 0.000 0.414 82 T N -4.690 109.837 114.554 -0.046 0.000 2.597 82 T HA -0.327 4.063 4.350 0.066 0.000 0.267 82 T C 0.650 175.468 174.700 0.196 0.000 1.053 82 T CA 0.884 63.048 62.100 0.107 0.000 1.165 82 T CB 0.420 69.412 68.868 0.206 0.000 0.863 82 T HN 0.030 8.158 8.240 -0.186 0.000 0.427 83 G N 0.595 109.550 108.800 0.259 0.000 2.343 83 G HA2 -0.231 3.897 3.960 0.162 0.000 0.562 83 G HA3 -0.231 3.830 3.960 0.169 0.000 0.562 83 G C -2.628 172.431 174.900 0.266 0.000 1.269 83 G CA -0.961 44.268 45.100 0.215 0.000 1.011 83 G HN -0.851 7.621 8.290 0.303 0.000 0.498 84 Q N 2.361 122.255 119.800 0.156 0.000 2.263 84 Q HA -0.267 4.352 4.340 0.123 -0.205 0.289 84 Q C 0.525 176.547 176.000 0.035 0.000 1.061 84 Q CA 1.132 56.996 55.803 0.101 0.000 0.927 84 Q CB 0.248 29.018 28.738 0.053 0.000 1.154 84 Q HN 0.220 8.563 8.270 0.121 0.000 0.378 85 G N 5.033 113.789 108.800 -0.075 0.000 2.307 85 G HA2 -0.105 3.688 3.960 -0.279 0.000 0.348 85 G HA3 -0.105 3.628 3.960 -0.378 0.000 0.348 85 G C -2.658 171.753 174.900 -0.815 0.000 1.603 85 G CA -0.511 44.373 45.100 -0.360 0.000 0.961 85 G HN -0.287 7.993 8.290 -0.017 0.000 0.686 86 I N 0.505 120.591 120.570 -0.807 0.000 2.577 86 I HA 0.159 3.901 4.170 -0.713 0.000 0.300 86 I C -0.394 174.991 176.117 -1.221 0.000 0.990 86 I CA -0.231 60.563 61.300 -0.843 0.000 1.283 86 I CB 1.656 39.396 38.000 -0.433 0.000 1.411 86 I HN 0.035 7.904 8.210 -0.568 0.000 0.515 87 F N 3.313 122.959 119.950 -0.506 0.000 2.579 87 F HA 0.374 4.617 4.527 -0.472 0.000 0.325 87 F C -1.698 173.720 175.800 -0.636 0.000 1.162 87 F CA -1.429 56.228 58.000 -0.571 0.000 0.946 87 F CB 2.012 40.728 39.000 -0.474 0.000 1.211 87 F HN -0.340 7.576 8.300 -0.639 0.000 0.447 88 A N 1.674 124.189 122.820 -0.507 0.000 2.311 88 A HA 0.598 4.999 4.320 -0.098 -0.140 0.334 88 A C -1.848 175.401 177.584 -0.558 0.000 1.139 88 A CA -1.667 50.182 52.037 -0.315 0.000 0.830 88 A CB 2.984 21.854 19.000 -0.218 0.000 1.234 88 A HN 0.281 8.120 8.150 -0.518 0.000 0.483 89 F N -2.971 116.973 119.950 -0.011 0.000 2.619 89 F HA 0.260 4.939 4.527 0.061 -0.115 0.308 89 F C -1.420 174.456 175.800 0.127 0.000 1.097 89 F CA -1.584 56.468 58.000 0.086 0.000 0.953 89 F CB 4.748 43.843 39.000 0.159 0.000 1.287 89 F HN 0.802 9.216 8.300 0.367 0.106 0.446 90 K N 1.534 122.100 120.400 0.277 0.000 2.211 90 K HA 0.517 5.120 4.320 0.196 -0.165 0.275 90 K C -0.965 175.767 176.600 0.219 0.000 1.024 90 K CA -0.614 55.795 56.287 0.203 0.000 0.887 90 K CB 1.679 34.253 32.500 0.125 0.000 1.084 90 K HN 0.590 8.870 8.250 0.254 0.122 0.463 91 C N 2.804 122.227 119.300 0.204 0.000 3.259 91 C HA 0.216 4.783 4.460 0.179 0.000 0.328 91 C C -1.197 173.882 174.990 0.148 0.000 1.425 91 C CA -2.143 56.985 59.018 0.184 0.000 1.465 91 C CB 2.550 30.407 27.740 0.195 0.000 1.890 91 C HN 0.738 8.984 8.230 0.199 0.103 0.450 92 S N 0.778 116.564 115.700 0.144 0.000 2.497 92 S HA 0.111 4.647 4.470 0.110 0.000 0.218 92 S C 0.084 174.760 174.600 0.126 0.000 1.023 92 S CA 0.666 58.940 58.200 0.123 0.000 0.913 92 S CB 0.336 63.603 63.200 0.112 0.000 0.800 92 S HN 0.644 9.051 8.310 0.162 0.000 0.505 93 R N 1.284 121.869 120.500 0.143 0.000 2.903 93 R HA 0.295 4.698 4.340 0.105 0.000 0.363 93 R C -0.458 175.837 176.300 -0.008 0.000 1.161 93 R CA -1.286 54.883 56.100 0.114 0.000 1.109 93 R CB 0.151 30.586 30.300 0.225 0.000 1.399 93 R HN -0.575 7.795 8.270 0.166 0.000 0.587 94 A N 1.015 123.863 122.820 0.046 0.000 1.883 94 A HA -0.360 3.875 4.320 -0.142 0.000 0.217 94 A C 1.502 179.072 177.584 -0.022 0.000 1.186 94 A CA 3.083 55.128 52.037 0.014 0.000 0.624 94 A CB -0.293 18.837 19.000 0.217 0.000 0.822 94 A HN 0.213 8.373 8.150 0.109 0.056 0.444 95 E N -2.073 118.188 120.200 0.102 0.000 2.070 95 E HA -0.480 3.799 4.350 -0.118 0.000 0.197 95 E C 1.735 178.248 176.600 -0.145 0.000 1.004 95 E CA 4.105 60.498 56.400 -0.011 0.000 0.805 95 E CB -0.699 29.026 29.700 0.042 0.000 0.744 95 E HN 0.352 8.817 8.360 0.174 0.000 0.451 96 E N -2.495 117.604 120.200 -0.169 0.000 2.086 96 E HA -0.315 3.926 4.350 -0.181 0.000 0.200 96 E C 2.603 178.926 176.600 -0.462 0.000 1.012 96 E CA 2.996 59.249 56.400 -0.245 0.000 0.812 96 E CB -0.621 29.016 29.700 -0.106 0.000 0.743 96 E HN 0.231 8.537 8.360 -0.090 0.000 0.453 97 I N -1.991 118.149 120.570 -0.716 0.000 2.394 97 I HA -0.436 3.234 4.170 -0.834 0.000 0.251 97 I C 1.959 177.807 176.117 -0.448 0.000 1.136 97 I CA 3.852 64.670 61.300 -0.804 0.000 1.425 97 I CB -0.112 37.239 38.000 -1.082 0.000 1.079 97 I HN -0.749 7.047 8.210 -0.690 0.000 0.425 98 F N 1.635 121.326 119.950 -0.432 0.000 2.206 98 F HA -0.342 4.172 4.527 -0.021 0.000 0.298 98 F C 0.925 176.638 175.800 -0.146 0.000 1.090 98 F CA 2.851 60.734 58.000 -0.194 0.000 1.323 98 F CB 0.098 38.947 39.000 -0.252 0.000 1.028 98 F HN -0.167 7.869 8.300 -0.225 0.129 0.492 99 N N -0.223 117.960 118.700 -0.862 0.000 2.409 99 N HA -0.187 3.817 4.740 -1.227 0.000 0.179 99 N C 1.284 176.525 175.510 -0.448 0.000 1.032 99 N CA 2.674 55.219 53.050 -0.841 0.000 0.898 99 N CB -0.031 38.113 38.487 -0.571 0.000 0.971 99 N HN 0.302 8.241 8.380 -0.564 0.102 0.441 100 L N -0.373 120.646 121.223 -0.341 0.000 2.253 100 L HA 0.046 4.263 4.340 -0.205 0.000 0.205 100 L C 0.770 177.502 176.870 -0.230 0.000 1.078 100 L CA 1.598 56.299 54.840 -0.232 0.000 0.805 100 L CB 0.334 42.290 42.059 -0.172 0.000 0.963 100 L HN -0.607 7.254 8.230 -0.368 0.149 0.459 101 L N -0.878 120.210 121.223 -0.224 0.000 1.990 101 L HA -0.559 3.612 4.340 -0.281 0.000 0.213 101 L C 1.612 178.259 176.870 -0.371 0.000 1.072 101 L CA 3.673 58.359 54.840 -0.256 0.000 0.755 101 L CB -0.406 41.593 42.059 -0.100 0.000 0.889 101 L HN 0.177 8.169 8.230 -0.224 0.103 0.432 102 Q N -4.947 114.728 119.800 -0.209 0.000 2.439 102 Q HA -0.307 3.897 4.340 -0.227 0.000 0.211 102 Q C 2.095 177.989 176.000 -0.176 0.000 0.978 102 Q CA 2.127 57.853 55.803 -0.129 0.000 0.897 102 Q CB -0.919 27.883 28.738 0.107 0.000 0.956 102 Q HN -0.327 7.884 8.270 -0.098 0.000 0.483 103 D N 1.108 121.380 120.400 -0.214 0.000 2.183 103 D HA -0.091 4.463 4.640 -0.143 0.000 0.205 103 D C 1.744 177.920 176.300 -0.207 0.000 0.962 103 D CA 2.565 56.457 54.000 -0.180 0.000 0.849 103 D CB 0.463 41.167 40.800 -0.161 0.000 0.978 103 D HN -0.259 7.750 8.370 -0.236 0.219 0.488 104 L N -1.600 119.437 121.223 -0.311 0.000 2.249 104 L HA -0.201 4.000 4.340 -0.232 0.000 0.207 104 L C 1.432 178.020 176.870 -0.472 0.000 1.090 104 L CA 2.099 56.711 54.840 -0.380 0.000 0.802 104 L CB -0.049 41.708 42.059 -0.505 0.000 0.947 104 L HN -0.616 7.308 8.230 -0.351 0.095 0.453 105 M N -3.204 116.070 119.600 -0.543 0.000 2.099 105 M HA -0.418 3.799 4.480 -0.438 0.000 0.262 105 M C 2.495 178.678 176.300 -0.194 0.000 1.067 105 M CA 3.834 58.888 55.300 -0.410 0.000 1.124 105 M CB -0.034 32.315 32.600 -0.419 0.000 1.353 105 M HN -0.020 7.943 8.290 -0.547 0.000 0.410 106 Q N -0.747 118.961 119.800 -0.154 0.000 2.135 106 Q HA -0.208 4.101 4.340 -0.052 0.000 0.204 106 Q C 1.515 177.473 176.000 -0.070 0.000 0.981 106 Q CA 2.482 58.237 55.803 -0.080 0.000 0.856 106 Q CB -1.251 27.450 28.738 -0.063 0.000 0.902 106 Q HN -0.345 7.814 8.270 -0.185 0.000 0.425 107 C N -0.644 118.601 119.300 -0.092 0.000 2.409 107 C HA -0.199 4.232 4.460 -0.049 0.000 0.284 107 C C -0.311 174.653 174.990 -0.043 0.000 1.354 107 C CA 1.173 60.153 59.018 -0.064 0.000 1.787 107 C CB 0.038 27.735 27.740 -0.072 0.000 1.900 107 C HN -0.350 7.794 8.230 -0.128 0.010 0.520 108 N N -0.518 118.152 118.700 -0.050 0.000 2.698 108 N HA -0.365 4.371 4.740 -0.007 0.000 0.258 108 N C -0.994 174.517 175.510 0.003 0.000 0.978 108 N CA 0.983 54.025 53.050 -0.015 0.000 0.777 108 N CB -0.671 37.813 38.487 -0.006 0.000 0.907 108 N HN -0.408 7.747 8.380 -0.084 0.175 0.543 109 S N -2.514 113.190 115.700 0.007 0.000 3.225 109 S HA -0.304 4.169 4.470 0.006 0.000 0.378 109 S C -0.341 174.272 174.600 0.022 0.000 1.190 109 S CA 2.530 60.740 58.200 0.017 0.000 1.104 109 S CB 0.218 63.440 63.200 0.036 0.000 0.795 109 S HN -0.088 8.220 8.310 -0.004 -0.000 0.517 110 I N 5.703 126.281 120.570 0.012 0.000 2.281 110 I HA -0.103 4.076 4.170 0.015 0.000 0.293 110 I C -0.515 175.608 176.117 0.010 0.000 1.085 110 I CA -0.501 60.806 61.300 0.012 0.000 1.257 110 I CB -0.789 37.215 38.000 0.007 0.000 1.430 110 I HN 0.241 8.455 8.210 0.007 0.000 0.489 111 N N 2.665 121.372 118.700 0.011 0.000 2.677 111 N HA -0.455 4.290 4.740 0.008 0.000 0.249 111 N C -0.075 175.439 175.510 0.007 0.000 1.073 111 N CA 0.915 53.969 53.050 0.008 0.000 0.737 111 N CB -1.549 36.940 38.487 0.004 0.000 0.999 111 N HN 0.327 8.716 8.380 0.015 0.000 0.543 112 V N -2.816 117.104 119.914 0.010 0.000 2.418 112 V HA -0.384 3.739 4.120 0.006 0.000 0.258 112 V C -0.146 175.951 176.094 0.006 0.000 1.088 112 V CA 2.397 64.702 62.300 0.008 0.000 1.091 112 V CB 0.403 32.233 31.823 0.012 0.000 0.669 112 V HN -0.196 7.964 8.190 0.014 0.038 0.461 113 M N -4.245 115.359 119.600 0.006 0.000 2.535 113 M HA 0.252 4.734 4.480 0.003 0.000 0.314 113 M C -1.087 175.213 176.300 0.001 0.000 1.153 113 M CA -1.206 54.096 55.300 0.003 0.000 0.924 113 M CB 1.601 34.203 32.600 0.004 0.000 1.710 113 M HN -0.719 7.533 8.290 0.008 0.043 0.451 114 E N 2.180 122.380 120.200 -0.001 0.000 2.059 114 E HA -0.086 4.263 4.350 -0.002 0.000 0.262 114 E C -0.485 176.113 176.600 -0.004 0.000 1.230 114 E CA 0.357 56.756 56.400 -0.002 0.000 0.951 114 E CB -0.679 29.019 29.700 -0.003 0.000 1.038 114 E HN 0.225 8.584 8.360 -0.000 0.000 0.425 115 E N 5.094 125.291 120.200 -0.005 0.000 2.349 115 E HA 0.140 4.485 4.350 -0.009 0.000 0.265 115 E C -1.304 175.290 176.600 -0.009 0.000 1.064 115 E CA -1.870 54.525 56.400 -0.008 0.000 0.886 115 E CB 0.344 30.039 29.700 -0.009 0.000 1.036 115 E HN -0.229 8.128 8.360 -0.004 0.000 0.413 116 P HA -0.014 4.401 4.420 -0.010 0.000 0.288 116 P C -1.048 176.245 177.300 -0.012 0.000 1.291 116 P CA -0.507 62.586 63.100 -0.012 0.000 0.766 116 P CB 0.642 32.334 31.700 -0.014 0.000 1.242 117 V N 0.146 120.052 119.914 -0.012 0.000 2.585 117 V HA -0.097 4.016 4.120 -0.013 0.000 0.296 117 V C -0.903 175.182 176.094 -0.016 0.000 1.035 117 V CA 0.223 62.515 62.300 -0.013 0.000 1.084 117 V CB 0.600 32.416 31.823 -0.011 0.000 0.953 117 V HN -0.131 8.052 8.190 -0.011 0.000 0.483 118 I N 5.886 126.445 120.570 -0.018 0.000 2.689 118 I HA 0.283 4.441 4.170 -0.021 0.000 0.299 118 I C 1.032 177.133 176.117 -0.026 0.000 1.059 118 I CA -1.648 59.640 61.300 -0.021 0.000 1.055 118 I CB 3.135 41.123 38.000 -0.020 0.000 1.243 118 I HN -0.071 8.128 8.210 -0.017 0.000 0.425 119 I N 1.024 121.576 120.570 -0.029 0.000 2.227 119 I HA -0.462 3.681 4.170 -0.045 0.000 0.250 119 I C 0.493 176.579 176.117 -0.051 0.000 1.087 119 I CA 2.858 64.133 61.300 -0.042 0.000 1.352 119 I CB -0.581 37.396 38.000 -0.039 0.000 1.043 119 I HN 0.469 8.665 8.210 -0.025 0.000 0.425 120 T N 1.677 116.208 114.554 -0.037 0.000 2.718 120 T HA -0.294 4.035 4.350 -0.036 0.000 0.266 120 T C 0.182 174.858 174.700 -0.040 0.000 1.033 120 T CA 1.951 64.031 62.100 -0.034 0.000 1.151 120 T CB -0.125 68.730 68.868 -0.022 0.000 0.853 120 T HN -0.297 7.903 8.240 -0.030 0.022 0.466 121 R N 0.047 120.524 120.500 -0.038 0.000 2.705 121 R HA -0.319 4.005 4.340 -0.028 0.000 0.264 121 R C -0.872 175.398 176.300 -0.050 0.000 0.988 121 R CA 0.417 56.495 56.100 -0.037 0.000 1.103 121 R CB 0.138 30.419 30.300 -0.032 0.000 0.950 121 R HN -0.292 7.820 8.270 -0.035 0.137 0.427 122 N N 1.214 119.891 118.700 -0.039 0.000 2.440 122 N HA -0.234 4.478 4.740 -0.047 0.000 0.265 122 N C -0.835 174.640 175.510 -0.058 0.000 1.239 122 N CA 1.399 54.423 53.050 -0.042 0.000 0.909 122 N CB 0.297 38.770 38.487 -0.024 0.000 1.066 122 N HN 0.180 8.543 8.380 -0.029 0.000 0.474 123 S N 3.845 119.489 115.700 -0.094 0.000 2.661 123 S HA 0.098 4.535 4.470 -0.054 0.000 0.268 123 S C -1.479 173.022 174.600 -0.165 0.000 1.162 123 S CA -1.067 57.053 58.200 -0.133 0.000 0.817 123 S CB 2.195 65.257 63.200 -0.229 0.000 1.141 123 S HN -0.091 8.161 8.310 -0.096 0.000 0.477 124 H N -1.170 117.901 119.070 0.001 0.000 3.163 124 H HA 0.109 4.666 4.556 0.002 0.000 0.321 124 H C -1.671 173.658 175.328 0.002 0.000 1.006 124 H CA -0.420 55.629 56.048 0.002 0.000 1.344 124 H CB -0.685 29.078 29.762 0.001 0.000 1.272 124 H HN 0.054 8.343 8.280 0.015 0.000 0.594 125 P HA 0.040 4.468 4.420 0.012 0.000 0.271 125 P C -1.641 175.741 177.300 0.135 0.000 1.218 125 P CA 0.175 63.318 63.100 0.071 0.000 0.780 125 P CB 1.158 32.894 31.700 0.058 0.000 0.901 126 A N 2.784 125.648 122.820 0.074 0.000 2.568 126 A HA 0.085 4.464 4.320 0.100 0.000 0.291 126 A C -1.478 176.132 177.584 0.045 0.000 1.159 126 A CA -0.645 51.442 52.037 0.085 0.000 0.679 126 A CB 1.386 20.451 19.000 0.109 0.000 1.285 126 A HN -0.324 7.846 8.150 0.032 0.000 0.428 127 E N 0.134 120.359 120.200 0.042 0.000 1.800 127 E HA -0.111 4.255 4.350 0.027 0.000 0.262 127 E C -1.303 175.311 176.600 0.024 0.000 1.219 127 E CA 0.253 56.671 56.400 0.030 0.000 1.051 127 E CB -1.032 28.686 29.700 0.029 0.000 1.074 127 E HN 0.067 8.457 8.360 0.051 0.000 0.433 128 L N 3.424 124.658 121.223 0.019 0.000 2.309 128 L HA 0.199 4.548 4.340 0.014 0.000 0.282 128 L C -0.533 176.347 176.870 0.016 0.000 1.036 128 L CA -0.672 54.176 54.840 0.013 0.000 0.806 128 L CB 1.592 43.654 42.059 0.004 0.000 1.220 128 L HN -0.279 7.940 8.230 0.019 0.022 0.429 129 D N 3.172 123.583 120.400 0.018 0.000 2.461 129 D HA -0.191 4.463 4.640 0.023 0.000 0.231 129 D C -1.181 175.130 176.300 0.019 0.000 1.208 129 D CA 0.238 54.251 54.000 0.021 0.000 0.879 129 D CB 0.530 41.345 40.800 0.025 0.000 1.220 129 D HN 0.009 8.389 8.370 0.018 0.000 0.480 130 L N -3.773 117.462 121.223 0.020 0.000 2.342 130 L HA 0.400 4.750 4.340 0.016 0.000 0.271 130 L C -1.684 175.198 176.870 0.020 0.000 1.008 130 L CA -2.415 52.436 54.840 0.018 0.000 0.818 130 L CB -0.242 41.827 42.059 0.017 0.000 1.296 130 L HN -0.305 7.938 8.230 0.023 0.000 0.427 131 P HA 0.219 4.652 4.420 0.022 0.000 0.288 131 P C -0.675 176.637 177.300 0.020 0.000 1.291 131 P CA -0.657 62.455 63.100 0.020 0.000 0.766 131 P CB 0.563 32.273 31.700 0.017 0.000 1.242 132 R N -0.997 119.515 120.500 0.021 0.000 2.652 132 R HA -0.071 4.282 4.340 0.022 0.000 0.272 132 R C -1.562 174.749 176.300 0.017 0.000 1.162 132 R CA -0.112 56.000 56.100 0.021 0.000 1.199 132 R CB 0.311 30.624 30.300 0.022 0.000 1.166 132 R HN 0.032 8.315 8.270 0.021 0.000 0.597 133 A N -0.160 122.670 122.820 0.017 0.000 2.520 133 A HA 0.454 4.782 4.320 0.014 0.000 0.298 133 A C -2.361 175.231 177.584 0.014 0.000 1.051 133 A CA -1.533 50.512 52.037 0.014 0.000 0.690 133 A CB 1.097 20.106 19.000 0.014 0.000 1.281 133 A HN 0.595 8.756 8.150 0.018 0.000 0.402 134 P HA 0.355 4.782 4.420 0.012 0.000 0.273 134 P C -1.598 175.708 177.300 0.011 0.000 1.250 134 P CA -0.291 62.816 63.100 0.012 0.000 0.793 134 P CB 0.738 32.444 31.700 0.011 0.000 1.011 135 Q N 0.454 120.261 119.800 0.011 0.000 2.243 135 Q HA 0.271 4.618 4.340 0.010 0.000 0.252 135 Q C -2.103 173.902 176.000 0.009 0.000 0.909 135 Q CA -1.888 53.921 55.803 0.010 0.000 0.922 135 Q CB 0.339 29.083 28.738 0.010 0.000 1.215 135 Q HN 0.292 8.569 8.270 0.011 0.000 0.427 136 P HA 0.282 4.707 4.420 0.008 0.000 0.271 136 P C -1.989 175.316 177.300 0.009 0.000 1.220 136 P CA -1.037 62.069 63.100 0.009 0.000 0.768 136 P CB -0.383 31.322 31.700 0.008 0.000 0.848 137 P HA 0.059 4.484 4.420 0.009 0.000 0.288 137 P C -1.184 176.122 177.300 0.009 0.000 1.291 137 P CA -0.431 62.674 63.100 0.009 0.000 0.766 137 P CB 0.507 32.212 31.700 0.009 0.000 1.242 138 N N -1.772 116.934 118.700 0.010 0.000 2.518 138 N HA 0.012 4.759 4.740 0.011 0.000 0.284 138 N C -1.458 174.060 175.510 0.013 0.000 1.230 138 N CA -0.976 52.081 53.050 0.012 0.000 0.941 138 N CB 0.512 39.006 38.487 0.012 0.000 1.219 138 N HN -0.085 8.301 8.380 0.010 0.000 0.560 139 A N -1.154 121.676 122.820 0.016 0.000 2.322 139 A HA 0.336 4.666 4.320 0.017 0.000 0.327 139 A C -1.384 176.216 177.584 0.026 0.000 1.134 139 A CA -0.390 51.659 52.037 0.020 0.000 0.831 139 A CB 1.165 20.177 19.000 0.020 0.000 1.288 139 A HN 0.111 8.271 8.150 0.017 0.000 0.472 140 L N 0.405 121.648 121.223 0.032 0.000 2.333 140 L HA 0.314 4.677 4.340 0.038 0.000 0.280 140 L C 0.555 177.467 176.870 0.071 0.000 1.004 140 L CA -0.068 54.798 54.840 0.043 0.000 0.820 140 L CB 1.776 43.857 42.059 0.037 0.000 1.247 140 L HN 0.064 8.311 8.230 0.029 0.000 0.416 141 G N 5.431 114.280 108.800 0.083 0.000 2.447 141 G HA2 -0.150 3.921 3.960 0.184 0.000 0.269 141 G HA3 -0.150 3.877 3.960 0.111 0.000 0.269 141 G C -1.801 173.235 174.900 0.228 0.000 1.455 141 G CA 0.063 45.253 45.100 0.150 0.000 1.061 141 G HN 0.457 8.783 8.290 0.059 0.000 0.545 142 Y N -2.922 117.379 120.300 0.001 0.000 2.609 142 Y HA 0.149 4.700 4.550 0.001 0.000 0.336 142 Y C -1.657 174.243 175.900 0.001 0.000 1.129 142 Y CA -1.418 56.683 58.100 0.001 0.000 1.040 142 Y CB 1.092 39.553 38.460 0.001 0.000 1.310 142 Y HN -0.247 8.135 8.280 0.170 0.000 0.460 143 T N 1.970 116.433 114.554 -0.150 0.000 2.882 143 T HA 0.086 4.273 4.350 -0.271 0.000 0.287 143 T C -0.940 173.566 174.700 -0.324 0.000 1.014 143 T CA -0.361 61.601 62.100 -0.229 0.000 1.049 143 T CB 0.902 69.729 68.868 -0.069 0.000 1.001 143 T HN 0.036 8.311 8.240 0.058 0.000 0.525 144 V N 1.427 121.187 119.914 -0.256 0.000 2.472 144 V HA 0.106 4.140 4.120 -0.144 0.000 0.290 144 V C -0.249 175.816 176.094 -0.048 0.000 1.037 144 V CA -0.553 61.650 62.300 -0.162 0.000 0.908 144 V CB 1.732 33.460 31.823 -0.159 0.000 0.985 144 V HN -0.054 8.009 8.190 -0.211 0.000 0.454 145 S N 4.889 120.594 115.700 0.007 0.000 2.641 145 S HA 0.077 4.553 4.470 0.010 0.000 0.261 145 S C 0.527 175.129 174.600 0.004 0.000 1.257 145 S CA -0.485 57.724 58.200 0.015 0.000 0.983 145 S CB 0.163 63.385 63.200 0.037 0.000 0.990 145 S HN 0.063 8.396 8.310 0.039 0.000 0.572 146 S N 0.000 115.704 115.700 0.006 0.000 2.498 146 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 146 S CA 0.000 58.202 58.200 0.003 0.000 1.107 146 S CB 0.000 63.202 63.200 0.004 0.000 0.593 146 S HN 0.000 8.316 8.310 0.010 0.000 0.517