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 1rsf_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVVL VKPSGA 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 19 G C 0.000 174.903 174.900 0.005 0.000 0.946 19 G CA 0.000 45.102 45.100 0.003 0.000 0.502 20 S N 0.293 115.995 115.700 0.004 0.000 2.624 20 S HA 0.104 4.581 4.470 0.012 0.000 0.263 20 S C -0.417 174.190 174.600 0.013 0.000 1.287 20 S CA -0.417 57.788 58.200 0.008 0.000 0.990 20 S CB 0.892 64.093 63.200 0.001 0.000 0.950 20 S HN -0.267 8.044 8.310 0.001 0.000 0.561 21 S N 0.828 116.541 115.700 0.023 0.000 2.689 21 S HA 0.196 4.675 4.470 0.014 0.000 0.274 21 S C -1.998 172.624 174.600 0.036 0.000 1.176 21 S CA 0.339 58.553 58.200 0.023 0.000 1.014 21 S CB 1.793 65.006 63.200 0.022 0.000 1.071 21 S HN 0.243 8.572 8.310 0.031 0.000 0.478 22 I N 3.426 124.010 120.570 0.023 0.000 2.656 22 I HA 0.406 4.745 4.170 0.047 -0.140 0.292 22 I C -0.258 175.867 176.117 0.013 0.000 1.144 22 I CA -0.872 60.445 61.300 0.028 0.000 1.038 22 I CB 4.477 42.489 38.000 0.020 0.000 1.244 22 I HN 0.238 8.456 8.210 0.013 0.000 0.420 23 T N 3.809 118.371 114.554 0.013 0.000 2.909 23 T HA 0.300 4.653 4.350 0.004 0.000 0.286 23 T C -0.089 174.617 174.700 0.009 0.000 1.002 23 T CA -0.569 61.536 62.100 0.007 0.000 1.074 23 T CB 1.224 70.095 68.868 0.005 0.000 0.984 23 T HN 0.195 8.446 8.240 0.019 0.000 0.495 24 T N 0.477 115.035 114.554 0.006 0.000 2.648 24 T HA -0.226 4.124 4.350 -0.001 0.000 0.488 24 T C -1.597 173.098 174.700 -0.009 0.000 0.793 24 T CA 0.351 62.453 62.100 0.003 0.000 2.554 24 T CB -1.205 67.672 68.868 0.016 0.000 1.654 24 T HN 0.444 8.687 8.240 0.005 0.000 0.499 25 P HA -0.072 4.324 4.420 -0.040 0.000 0.209 25 P C -0.187 177.083 177.300 -0.052 0.000 1.201 25 P CA 1.323 64.403 63.100 -0.034 0.000 0.911 25 P CB 0.877 32.560 31.700 -0.027 0.000 0.758 26 E N 0.060 120.228 120.200 -0.054 0.000 2.290 26 E HA -0.189 4.167 4.350 -0.113 -0.073 0.277 26 E C -1.237 175.300 176.600 -0.104 0.000 1.035 26 E CA 0.244 56.590 56.400 -0.090 0.000 0.873 26 E CB 0.271 29.929 29.700 -0.071 0.000 1.029 26 E HN -0.050 8.287 8.360 -0.039 0.000 0.419 27 E N 6.359 126.456 120.200 -0.171 0.000 2.408 27 E HA 0.266 4.568 4.350 -0.080 0.000 0.275 27 E C -1.951 174.536 176.600 -0.188 0.000 0.935 27 E CA -1.505 54.821 56.400 -0.123 0.000 0.775 27 E CB 3.740 33.414 29.700 -0.044 0.000 1.277 27 E HN 0.529 8.638 8.360 -0.246 0.103 0.455 28 M N 1.531 121.091 119.600 -0.065 0.000 2.213 28 M HA 0.176 4.882 4.480 0.040 -0.203 0.286 28 M C -1.482 174.842 176.300 0.039 0.000 1.008 28 M CA -0.544 54.761 55.300 0.009 0.000 0.937 28 M CB 3.249 35.873 32.600 0.041 0.000 1.600 28 M HN 0.334 8.605 8.290 -0.032 0.000 0.450 29 I N 4.064 124.668 120.570 0.057 0.000 2.436 29 I HA 0.331 4.523 4.170 0.037 0.000 0.289 29 I C -1.999 174.142 176.117 0.039 0.000 1.010 29 I CA -2.461 58.860 61.300 0.036 0.000 1.098 29 I CB 1.686 39.686 38.000 0.001 0.000 1.266 29 I HN 1.261 9.398 8.210 0.089 0.126 0.434 30 E N 7.307 127.527 120.200 0.035 0.000 2.176 30 E HA 0.821 5.437 4.350 0.035 -0.244 0.267 30 E C -1.056 175.557 176.600 0.022 0.000 0.893 30 E CA -1.228 55.191 56.400 0.032 0.000 0.761 30 E CB 2.866 32.587 29.700 0.035 0.000 1.133 30 E HN 0.353 8.733 8.360 0.035 0.000 0.409 31 K N 1.830 122.240 120.400 0.016 0.000 2.509 31 K HA 0.433 4.760 4.320 0.012 0.000 0.266 31 K C -1.936 174.669 176.600 0.009 0.000 0.987 31 K CA -2.571 53.721 56.287 0.010 0.000 0.868 31 K CB 4.758 37.259 32.500 0.003 0.000 1.421 31 K HN 0.754 9.015 8.250 0.018 0.000 0.444 32 A N 0.352 123.175 122.820 0.006 0.000 2.401 32 A HA 0.045 4.369 4.320 0.008 0.000 0.259 32 A C -1.121 176.465 177.584 0.004 0.000 1.103 32 A CA -0.817 51.224 52.037 0.006 0.000 0.789 32 A CB 0.529 19.531 19.000 0.003 0.000 1.035 32 A HN 0.279 8.597 8.150 0.005 -0.164 0.491 33 K N 6.511 126.915 120.400 0.006 0.000 2.550 33 K HA -0.367 3.958 4.320 0.008 0.000 0.280 33 K C 1.077 177.678 176.600 0.002 0.000 0.987 33 K CA 2.094 58.384 56.287 0.006 0.000 1.048 33 K CB 0.456 32.961 32.500 0.008 0.000 0.879 33 K HN -0.373 7.882 8.250 0.008 0.000 0.491 34 G N 3.631 112.432 108.800 0.001 0.000 2.304 34 G HA2 -0.497 3.644 3.960 -0.002 0.000 0.252 34 G HA3 -0.497 3.462 3.960 -0.003 0.000 0.252 34 G C 0.052 174.947 174.900 -0.007 0.000 1.014 34 G CA 0.439 45.537 45.100 -0.003 0.000 0.619 34 G HN 0.710 8.841 8.290 0.003 0.160 0.525 35 E N 1.057 121.253 120.200 -0.007 0.000 2.345 35 E HA 0.109 4.452 4.350 -0.012 0.000 0.259 35 E C -0.366 176.226 176.600 -0.013 0.000 1.117 35 E CA -0.936 55.459 56.400 -0.010 0.000 0.913 35 E CB 0.974 30.670 29.700 -0.007 0.000 1.057 35 E HN -0.036 8.205 8.360 -0.004 0.117 0.432 36 T N 3.062 117.607 114.554 -0.014 0.000 2.832 36 T HA 0.404 4.990 4.350 -0.024 -0.251 0.296 36 T C -0.771 173.924 174.700 -0.008 0.000 0.968 36 T CA 0.744 62.835 62.100 -0.015 0.000 1.107 36 T CB 0.513 69.375 68.868 -0.010 0.000 0.916 36 T HN 0.095 8.327 8.240 -0.013 0.000 0.517 37 A N 7.737 130.536 122.820 -0.036 0.000 2.260 37 A HA 0.273 4.593 4.320 -0.000 0.000 0.312 37 A C -1.861 175.696 177.584 -0.045 0.000 1.321 37 A CA -1.678 50.332 52.037 -0.044 0.000 0.928 37 A CB 1.385 20.323 19.000 -0.103 0.000 1.158 37 A HN 0.524 8.541 8.150 -0.060 0.097 0.542 38 Y N 5.852 126.093 120.300 -0.099 0.000 2.402 38 Y HA -0.126 4.358 4.550 -0.110 0.000 0.333 38 Y C -1.741 174.106 175.900 -0.087 0.000 1.076 38 Y CA 0.081 58.128 58.100 -0.088 0.000 1.299 38 Y CB 0.863 39.298 38.460 -0.042 0.000 1.197 38 Y HN 0.384 8.758 8.280 0.157 0.000 0.517 39 L N 8.214 129.012 121.223 -0.708 0.000 2.353 39 L HA 0.528 4.694 4.340 -0.289 0.000 0.270 39 L C -2.425 174.115 176.870 -0.551 0.000 1.003 39 L CA -3.635 50.911 54.840 -0.491 0.000 0.862 39 L CB 1.744 43.522 42.059 -0.470 0.000 1.221 39 L HN -0.171 7.506 8.230 -0.763 0.095 0.430 40 P HA 0.207 4.447 4.420 -0.300 0.000 0.286 40 P C -1.177 176.167 177.300 0.074 0.000 1.269 40 P CA -1.628 61.354 63.100 -0.197 0.000 0.787 40 P CB 0.188 31.908 31.700 0.032 0.000 0.920 41 c N 2.948 121.630 118.600 0.137 0.000 2.522 41 c HA 0.215 4.848 4.570 0.104 0.000 0.344 41 c C -1.680 172.479 174.090 0.115 0.000 1.104 41 c CA -0.231 56.193 56.329 0.158 0.000 1.317 41 c CB 2.545 45.210 42.510 0.258 0.000 1.896 41 c HN 1.067 9.370 8.230 0.121 0.000 0.443 42 K N 6.562 126.994 120.400 0.052 0.000 2.449 42 K HA 1.008 5.452 4.320 -0.171 -0.227 0.257 42 K C -1.483 175.099 176.600 -0.029 0.000 0.989 42 K CA -1.988 54.261 56.287 -0.064 0.000 0.916 42 K CB 2.320 34.778 32.500 -0.069 0.000 1.136 42 K HN 0.425 8.707 8.250 0.053 0.000 0.439 43 F N 6.640 126.571 119.950 -0.031 0.000 2.385 43 F HA 0.681 5.188 4.527 -0.034 0.000 0.336 43 F C -0.642 175.140 175.800 -0.030 0.000 1.100 43 F CA -2.724 55.255 58.000 -0.036 0.000 1.116 43 F CB 0.854 39.824 39.000 -0.050 0.000 1.166 43 F HN 0.391 8.361 8.300 -0.549 0.000 0.511 44 T N 1.955 116.581 114.554 0.121 0.000 2.913 44 T HA 0.087 4.417 4.350 -0.033 0.000 0.297 44 T C -0.116 174.651 174.700 0.111 0.000 1.029 44 T CA 0.056 62.184 62.100 0.047 0.000 1.104 44 T CB 0.665 69.555 68.868 0.036 0.000 0.964 44 T HN -0.165 8.167 8.240 0.152 0.000 0.532 45 L N 3.054 124.307 121.223 0.049 0.000 2.334 45 L HA 0.292 4.883 4.340 0.128 -0.175 0.276 45 L C -0.720 176.175 176.870 0.042 0.000 1.014 45 L CA -0.815 54.068 54.840 0.071 0.000 0.815 45 L CB 1.941 44.025 42.059 0.041 0.000 1.268 45 L HN 0.081 8.312 8.230 0.001 0.000 0.428 46 S N 1.019 116.746 115.700 0.045 0.000 2.537 46 S HA 0.397 4.879 4.470 0.021 0.000 0.271 46 S C -2.045 172.570 174.600 0.026 0.000 1.148 46 S CA -2.805 55.411 58.200 0.028 0.000 0.868 46 S CB 1.989 65.204 63.200 0.024 0.000 1.115 46 S HN -0.162 8.571 8.310 0.059 -0.388 0.461 47 P HA -0.163 4.267 4.420 0.017 0.000 0.219 47 P C -0.195 177.114 177.300 0.015 0.000 1.144 47 P CA 2.000 65.109 63.100 0.016 0.000 0.806 47 P CB 0.222 31.929 31.700 0.011 0.000 0.771 48 E N -2.780 117.429 120.200 0.015 0.000 2.107 48 E HA -0.147 4.209 4.350 0.009 0.000 0.191 48 E C 0.029 176.637 176.600 0.013 0.000 0.982 48 E CA 1.247 57.654 56.400 0.012 0.000 0.809 48 E CB -0.121 29.585 29.700 0.010 0.000 0.756 48 E HN 0.245 8.550 8.360 0.016 0.064 0.459 49 D N -0.782 119.630 120.400 0.019 0.000 2.598 49 D HA -0.171 4.648 4.640 0.009 -0.174 0.231 49 D C -0.024 176.286 176.300 0.016 0.000 1.127 49 D CA -0.143 53.868 54.000 0.018 0.000 1.126 49 D CB -2.009 38.812 40.800 0.036 0.000 1.124 49 D HN -0.107 8.175 8.370 0.025 0.102 0.485 50 Q N -0.500 119.305 119.800 0.009 0.000 2.408 50 Q HA 0.052 4.400 4.340 0.013 0.000 0.205 50 Q C 1.287 177.289 176.000 0.005 0.000 0.919 50 Q CA -0.048 55.760 55.803 0.009 0.000 0.932 50 Q CB 0.396 29.139 28.738 0.007 0.000 1.058 50 Q HN 0.310 8.542 8.270 0.007 0.042 0.517 51 G N 1.350 110.148 108.800 -0.002 0.000 2.503 51 G HA2 0.097 4.055 3.960 -0.003 0.000 0.257 51 G HA3 0.097 4.154 3.960 -0.012 -0.105 0.257 51 G C -2.611 172.284 174.900 -0.009 0.000 1.214 51 G CA -1.400 43.696 45.100 -0.007 0.000 0.839 51 G HN -0.004 8.127 8.290 -0.003 0.157 0.559 52 P HA -0.144 4.281 4.420 0.009 0.000 0.266 52 P C -1.199 176.091 177.300 -0.017 0.000 1.193 52 P CA 0.028 63.128 63.100 0.001 0.000 0.770 52 P CB 0.742 32.446 31.700 0.007 0.000 0.836 53 L N 0.900 122.120 121.223 -0.005 0.000 2.367 53 L HA -0.116 4.130 4.340 -0.156 0.000 0.275 53 L C -0.661 176.208 176.870 -0.003 0.000 1.129 53 L CA 0.940 55.744 54.840 -0.060 0.000 0.839 53 L CB 0.236 42.282 42.059 -0.021 0.000 1.133 53 L HN 0.038 8.282 8.230 0.024 0.000 0.453 54 D N 2.325 122.669 120.400 -0.094 0.000 2.661 54 D HA 0.863 5.853 4.640 0.161 -0.253 0.228 54 D C -1.299 174.970 176.300 -0.053 0.000 1.183 54 D CA -1.728 52.284 54.000 0.019 0.000 0.844 54 D CB 4.334 45.149 40.800 0.026 0.000 1.555 54 D HN -0.321 7.907 8.370 -0.237 0.000 0.453 55 I N 0.041 120.682 120.570 0.117 0.000 2.656 55 I HA 0.306 4.616 4.170 -0.010 -0.146 0.292 55 I C -2.324 173.964 176.117 0.285 0.000 1.144 55 I CA -0.882 60.502 61.300 0.139 0.000 1.038 55 I CB 5.082 43.186 38.000 0.173 0.000 1.244 55 I HN 0.574 8.835 8.210 0.246 0.096 0.420 56 E N 4.477 124.755 120.200 0.130 0.000 2.340 56 E HA 0.543 5.076 4.350 0.306 0.000 0.273 56 E C -2.222 174.352 176.600 -0.045 0.000 0.891 56 E CA -1.652 54.831 56.400 0.138 0.000 0.757 56 E CB 4.605 34.334 29.700 0.048 0.000 1.231 56 E HN 0.682 8.905 8.360 -0.046 0.110 0.439 57 W N 2.084 123.414 121.300 0.051 0.000 2.884 57 W HA 0.835 5.830 4.660 0.076 -0.290 0.336 57 W C -1.470 175.026 176.519 -0.038 0.000 1.038 57 W CA -1.495 55.877 57.345 0.045 0.000 1.247 57 W CB 2.920 32.425 29.460 0.075 0.000 1.351 57 W HN 0.327 8.669 8.180 0.269 0.000 0.446 58 L N 2.199 123.502 121.223 0.134 0.000 2.334 58 L HA 0.821 5.326 4.340 -0.033 -0.184 0.273 58 L C -1.381 175.428 176.870 -0.102 0.000 1.013 58 L CA -1.587 53.252 54.840 -0.002 0.000 0.816 58 L CB 3.219 45.262 42.059 -0.028 0.000 1.278 58 L HN 0.446 8.640 8.230 0.114 0.104 0.431 59 I N 1.432 121.859 120.570 -0.238 0.000 2.545 59 I HA 0.884 4.976 4.170 -0.603 -0.284 0.292 59 I C -1.599 174.352 176.117 -0.277 0.000 1.040 59 I CA -2.311 58.697 61.300 -0.487 0.000 1.068 59 I CB 3.844 41.373 38.000 -0.786 0.000 1.251 59 I HN 0.712 8.713 8.210 -0.172 0.105 0.424 60 S N 8.805 124.361 115.700 -0.241 0.000 2.667 60 S HA 0.435 4.872 4.470 -0.120 -0.039 0.304 60 S C -2.720 171.807 174.600 -0.122 0.000 1.135 60 S CA -2.558 55.558 58.200 -0.140 0.000 1.125 60 S CB 0.760 63.901 63.200 -0.100 0.000 0.996 60 S HN 0.688 8.716 8.310 -0.286 0.110 0.474 61 P HA 0.216 4.763 4.420 -0.045 -0.155 0.280 61 P C -0.766 176.510 177.300 -0.041 0.000 1.300 61 P CA -0.617 62.449 63.100 -0.056 0.000 0.785 61 P CB 0.440 32.115 31.700 -0.042 0.000 0.874 62 A N 5.614 128.413 122.820 -0.034 0.000 1.940 62 A HA -0.337 3.959 4.320 -0.039 0.000 0.219 62 A C 0.630 178.203 177.584 -0.018 0.000 1.176 62 A CA 2.763 54.782 52.037 -0.031 0.000 0.631 62 A CB -0.144 18.839 19.000 -0.030 0.000 0.814 62 A HN 0.468 8.600 8.150 -0.030 0.000 0.446 63 D N -2.693 117.701 120.400 -0.010 0.000 2.123 63 D HA -0.087 4.550 4.640 -0.005 0.000 0.200 63 D C -0.049 176.247 176.300 -0.007 0.000 0.976 63 D CA 1.537 55.534 54.000 -0.005 0.000 0.831 63 D CB 0.057 40.858 40.800 0.003 0.000 0.974 63 D HN 0.299 8.655 8.370 -0.007 0.010 0.469 64 N N -1.251 117.443 118.700 -0.011 0.000 2.493 64 N HA -0.074 4.661 4.740 -0.008 0.000 0.275 64 N C 0.198 175.698 175.510 -0.017 0.000 1.186 64 N CA 0.017 53.060 53.050 -0.012 0.000 0.978 64 N CB 1.326 39.805 38.487 -0.013 0.000 1.184 64 N HN -0.064 8.237 8.380 -0.012 0.072 0.487 65 Q N -0.820 118.972 119.800 -0.014 0.000 2.364 65 Q HA -0.169 4.162 4.340 -0.015 0.000 0.207 65 Q C 0.135 176.124 176.000 -0.019 0.000 0.970 65 Q CA 1.365 57.160 55.803 -0.015 0.000 0.888 65 Q CB 0.205 28.937 28.738 -0.010 0.000 0.951 65 Q HN 0.208 8.472 8.270 -0.011 0.000 0.469 66 K N -1.447 118.939 120.400 -0.023 0.000 2.319 66 K HA -0.194 4.111 4.320 -0.025 0.000 0.265 66 K C -1.677 174.899 176.600 -0.041 0.000 1.000 66 K CA 0.750 57.019 56.287 -0.030 0.000 0.943 66 K CB 0.626 33.105 32.500 -0.034 0.000 0.950 66 K HN -0.496 7.684 8.250 -0.021 0.058 0.485 67 V N -2.931 116.957 119.914 -0.043 0.000 2.789 67 V HA 0.194 4.276 4.120 -0.063 0.000 0.300 67 V C -2.012 174.053 176.094 -0.049 0.000 1.184 67 V CA -1.695 60.576 62.300 -0.049 0.000 0.930 67 V CB 2.230 34.030 31.823 -0.038 0.000 1.041 67 V HN -0.176 7.992 8.190 -0.037 0.000 0.430 68 D N 1.906 122.268 120.400 -0.063 0.000 3.908 68 D HA -0.393 4.206 4.640 -0.069 0.000 0.237 68 D C -1.718 174.551 176.300 -0.051 0.000 1.091 68 D CA 1.858 55.824 54.000 -0.057 0.000 1.147 68 D CB -1.457 39.320 40.800 -0.037 0.000 0.857 68 D HN 0.282 8.605 8.370 -0.078 0.000 0.410 69 Q N -0.534 119.225 119.800 -0.069 0.000 2.345 69 Q HA 0.249 4.569 4.340 -0.034 0.000 0.275 69 Q C -1.138 174.816 176.000 -0.077 0.000 1.063 69 Q CA -1.224 54.546 55.803 -0.055 0.000 0.819 69 Q CB 4.924 33.635 28.738 -0.045 0.000 1.356 69 Q HN -0.400 7.888 8.270 -0.097 -0.076 0.418 70 V N 2.651 122.521 119.914 -0.073 0.000 2.572 70 V HA -0.139 4.028 4.120 -0.157 -0.141 0.291 70 V C 0.010 175.922 176.094 -0.304 0.000 1.039 70 V CA 1.678 63.869 62.300 -0.182 0.000 1.055 70 V CB -0.059 31.665 31.823 -0.166 0.000 0.969 70 V HN 0.553 8.724 8.190 -0.032 0.000 0.482 71 I N 1.769 122.115 120.570 -0.373 0.000 4.399 71 I HA 0.351 4.437 4.170 -0.216 -0.046 0.301 71 I C -1.463 174.437 176.117 -0.362 0.000 1.198 71 I CA 0.276 61.405 61.300 -0.285 0.000 1.315 71 I CB 3.993 41.945 38.000 -0.080 0.000 1.452 71 I HN 0.085 8.128 8.210 -0.279 0.000 0.457 72 I N 0.514 120.929 120.570 -0.257 0.000 2.571 72 I HA 0.408 4.687 4.170 0.001 -0.108 0.289 72 I C -3.002 173.223 176.117 0.179 0.000 1.115 72 I CA -1.848 59.405 61.300 -0.078 0.000 1.045 72 I CB 2.894 40.757 38.000 -0.228 0.000 1.238 72 I HN -0.843 7.287 8.210 -0.135 0.000 0.424 73 L N 6.579 128.064 121.223 0.437 0.000 2.409 73 L HA 0.460 5.297 4.340 0.636 -0.116 0.255 73 L C -2.874 174.496 176.870 0.833 0.000 1.027 73 L CA -1.196 54.049 54.840 0.675 0.000 0.834 73 L CB 5.128 47.574 42.059 0.646 0.000 1.426 73 L HN 0.727 9.168 8.230 0.557 0.123 0.411 74 Y N 2.256 122.851 120.300 0.492 0.000 2.373 74 Y HA 0.541 5.125 4.550 -0.249 -0.184 0.327 74 Y C -2.408 173.506 175.900 0.023 0.000 1.036 74 Y CA -1.291 56.858 58.100 0.081 0.000 1.265 74 Y CB 2.059 40.484 38.460 -0.058 0.000 1.108 74 Y HN 0.982 9.530 8.280 0.634 0.113 0.471 75 S N 6.168 121.741 115.700 -0.211 0.000 2.564 75 S HA 0.623 5.283 4.470 0.055 -0.157 0.274 75 S C -0.009 174.517 174.600 -0.123 0.000 1.124 75 S CA -1.889 56.337 58.200 0.043 0.000 0.869 75 S CB 1.936 65.331 63.200 0.325 0.000 1.105 75 S HN 0.146 7.895 8.310 -0.935 0.000 0.472 76 G N 6.386 115.152 108.800 -0.056 0.000 2.258 76 G HA2 -0.391 3.549 3.960 -0.033 0.000 0.274 76 G HA3 -0.391 3.559 3.960 -0.016 0.000 0.274 76 G C -0.417 174.375 174.900 -0.180 0.000 1.021 76 G CA 1.306 46.366 45.100 -0.067 0.000 0.798 76 G HN 1.075 9.364 8.290 -0.003 0.000 0.507 77 D N -6.813 113.403 120.400 -0.306 0.000 2.978 77 D HA -0.568 3.873 4.640 -0.331 0.000 0.205 77 D C -1.109 174.829 176.300 -0.604 0.000 1.093 77 D CA 1.980 55.762 54.000 -0.364 0.000 1.006 77 D CB -0.630 40.097 40.800 -0.121 0.000 1.116 77 D HN 0.343 8.518 8.370 -0.279 0.028 0.419 78 K N -0.560 119.376 120.400 -0.774 0.000 2.264 78 K HA 0.188 4.169 4.320 -0.564 0.000 0.277 78 K C -1.543 174.204 176.600 -1.422 0.000 1.067 78 K CA -0.959 54.815 56.287 -0.856 0.000 0.900 78 K CB 0.831 33.002 32.500 -0.548 0.000 1.124 78 K HN -0.035 7.582 8.250 -0.691 0.218 0.469 79 I N 4.959 125.067 120.570 -0.771 0.000 2.379 79 I HA 0.003 3.929 4.170 -0.407 0.000 0.290 79 I C -1.444 174.649 176.117 -0.040 0.000 1.063 79 I CA -1.481 59.669 61.300 -0.249 0.000 1.351 79 I CB 0.315 38.611 38.000 0.495 0.000 1.410 79 I HN 0.266 8.211 8.210 -0.443 0.000 0.505 80 Y N 8.937 129.439 120.300 0.337 0.000 2.328 80 Y HA 0.177 5.049 4.550 0.537 0.000 0.337 80 Y C -0.579 175.551 175.900 0.385 0.000 1.008 80 Y CA -1.283 57.071 58.100 0.423 0.000 1.129 80 Y CB 0.962 39.685 38.460 0.438 0.000 1.185 80 Y HN 0.984 9.126 8.280 -0.049 0.110 0.476 81 D N 1.325 121.988 120.400 0.438 0.000 1.825 81 D HA 0.002 4.861 4.640 0.111 -0.152 0.468 81 D C 0.404 176.731 176.300 0.045 0.000 1.150 81 D CA 0.752 54.802 54.000 0.083 0.000 1.197 81 D CB 1.246 41.860 40.800 -0.310 0.000 2.044 81 D HN 0.234 8.963 8.370 0.598 0.000 0.452 82 D N 0.355 120.705 120.400 -0.083 0.000 2.249 82 D HA -0.189 4.381 4.640 -0.073 0.026 0.205 82 D C 0.403 176.606 176.300 -0.162 0.000 0.962 82 D CA 1.866 55.765 54.000 -0.168 0.000 0.860 82 D CB -0.787 39.840 40.800 -0.288 0.000 0.955 82 D HN 0.379 8.691 8.370 -0.098 0.000 0.505 83 Y N -2.740 117.611 120.300 0.085 0.000 2.395 83 Y HA -0.223 4.339 4.550 0.020 0.000 0.293 83 Y C 0.479 176.368 175.900 -0.018 0.000 1.123 83 Y CA 1.692 59.813 58.100 0.035 0.000 1.227 83 Y CB 0.323 38.815 38.460 0.053 0.000 1.012 83 Y HN -0.547 7.798 8.280 0.153 0.027 0.552 84 Y N -0.278 120.134 120.300 0.187 0.000 2.486 84 Y HA 0.088 4.688 4.550 0.084 0.000 0.348 84 Y C -1.518 174.411 175.900 0.048 0.000 1.000 84 Y CA -2.007 56.153 58.100 0.101 0.000 1.253 84 Y CB -0.193 38.331 38.460 0.107 0.000 1.140 84 Y HN -0.640 7.760 8.280 0.417 0.130 0.526 85 P HA -0.268 4.200 4.420 0.079 0.000 0.216 85 P C -0.585 176.786 177.300 0.118 0.000 1.154 85 P CA 1.420 64.591 63.100 0.118 0.000 0.865 85 P CB 0.410 32.163 31.700 0.089 0.000 0.789 86 D N -2.431 118.063 120.400 0.156 0.000 2.346 86 D HA -0.037 4.637 4.640 0.057 0.000 0.267 86 D C -0.119 176.218 176.300 0.061 0.000 1.320 86 D CA 1.072 55.121 54.000 0.081 0.000 0.951 86 D CB -0.996 39.830 40.800 0.042 0.000 1.079 86 D HN 0.009 8.521 8.370 0.247 0.007 0.509 87 L N -3.034 118.218 121.223 0.047 0.000 4.351 87 L HA -0.411 3.952 4.340 0.039 0.000 0.410 87 L C -1.119 175.767 176.870 0.028 0.000 1.150 87 L CA 0.387 55.249 54.840 0.037 0.000 0.961 87 L CB -2.284 39.796 42.059 0.036 0.000 2.130 87 L HN 0.029 8.286 8.230 0.045 0.000 0.787 88 K N -1.020 119.408 120.400 0.047 0.000 2.489 88 K HA -0.130 4.469 4.320 0.016 -0.270 0.278 88 K C 0.687 177.307 176.600 0.034 0.000 1.000 88 K CA 1.247 57.553 56.287 0.031 0.000 1.012 88 K CB 0.490 33.010 32.500 0.033 0.000 0.903 88 K HN -0.906 7.348 8.250 0.060 0.032 0.485 89 G N 2.736 111.571 108.800 0.059 0.000 2.141 89 G HA2 -0.360 3.840 3.960 0.401 0.000 0.242 89 G HA3 -0.360 3.666 3.960 0.110 0.000 0.242 89 G C -0.826 174.239 174.900 0.276 0.000 0.982 89 G CA 0.700 45.931 45.100 0.218 0.000 0.662 89 G HN 0.512 8.869 8.290 -0.023 -0.081 0.527 90 R N -4.533 116.095 120.500 0.214 0.000 3.059 90 R HA 0.167 4.642 4.340 0.196 -0.017 0.161 90 R C -0.071 176.302 176.300 0.121 0.000 0.758 90 R CA 0.095 56.302 56.100 0.178 0.000 1.064 90 R CB 1.558 31.885 30.300 0.045 0.000 1.538 90 R HN -0.622 7.647 8.270 0.066 0.041 0.574 91 V N 3.603 123.463 119.914 -0.091 0.000 2.242 91 V HA -0.068 3.997 4.120 -0.282 -0.114 0.242 91 V C -1.389 174.436 176.094 -0.449 0.000 1.240 91 V CA -0.218 61.905 62.300 -0.296 0.000 1.211 91 V CB -0.480 31.128 31.823 -0.358 0.000 1.338 91 V HN -0.808 7.329 8.190 -0.089 0.000 0.499 92 H N 9.073 127.966 119.070 -0.296 0.000 2.467 92 H HA 0.330 4.906 4.556 -0.214 -0.148 0.326 92 H C -0.618 174.593 175.328 -0.196 0.000 1.094 92 H CA -1.306 54.616 56.048 -0.211 0.000 1.253 92 H CB 2.215 31.931 29.762 -0.076 0.000 1.439 92 H HN 0.952 9.201 8.280 -0.005 0.028 0.479 93 F N 4.012 124.006 119.950 0.073 0.000 2.506 93 F HA 0.145 4.802 4.527 0.002 -0.129 0.371 93 F C 1.489 177.355 175.800 0.109 0.000 1.078 93 F CA -0.089 57.948 58.000 0.061 0.000 1.195 93 F CB -0.252 38.789 39.000 0.070 0.000 1.099 93 F HN 0.622 8.916 8.300 -0.011 0.000 0.548 94 T N 0.010 114.744 114.554 0.300 0.000 3.113 94 T HA -0.272 4.197 4.350 0.198 0.000 0.263 94 T C 0.635 175.454 174.700 0.200 0.000 1.143 94 T CA 1.461 63.709 62.100 0.248 0.000 1.090 94 T CB 0.208 69.281 68.868 0.341 0.000 0.922 94 T HN -0.072 8.343 8.240 0.292 0.000 0.521 95 S N 3.486 119.309 115.700 0.206 0.000 2.439 95 S HA -0.003 4.522 4.470 0.092 0.000 0.282 95 S C -0.215 174.441 174.600 0.094 0.000 1.170 95 S CA 0.250 58.516 58.200 0.110 0.000 1.054 95 S CB 0.550 63.774 63.200 0.041 0.000 0.956 95 S HN -0.682 7.715 8.310 0.277 0.079 0.490 96 N N 3.073 121.818 118.700 0.074 0.000 2.336 96 N HA -0.047 4.756 4.740 0.106 0.000 0.189 96 N C -1.188 174.352 175.510 0.051 0.000 1.113 96 N CA 0.412 53.508 53.050 0.076 0.000 0.858 96 N CB 0.297 38.823 38.487 0.065 0.000 0.970 96 N HN 0.405 8.822 8.380 0.061 0.000 0.471 97 D N -0.657 119.755 120.400 0.020 0.000 2.846 97 D HA 0.221 4.874 4.640 0.021 0.000 0.279 97 D C -0.705 175.571 176.300 -0.040 0.000 1.222 97 D CA -0.680 53.322 54.000 0.002 0.000 0.769 97 D CB -0.182 40.619 40.800 0.001 0.000 1.299 97 D HN -0.445 7.853 8.370 0.013 0.080 0.537 98 L N 0.728 121.897 121.223 -0.089 0.000 2.187 98 L HA -0.327 4.122 4.340 -0.159 -0.205 0.213 98 L C 1.676 178.531 176.870 -0.025 0.000 1.100 98 L CA 2.645 57.382 54.840 -0.172 0.000 0.765 98 L CB -0.004 41.722 42.059 -0.556 0.000 0.904 98 L HN 0.220 8.405 8.230 -0.075 0.000 0.437 99 K N -3.148 117.259 120.400 0.011 0.000 2.519 99 K HA -0.290 4.129 4.320 0.165 0.000 0.196 99 K C 0.328 176.943 176.600 0.025 0.000 1.041 99 K CA 2.131 58.464 56.287 0.077 0.000 0.954 99 K CB -0.984 31.555 32.500 0.064 0.000 0.774 99 K HN 0.233 8.450 8.250 -0.001 0.032 0.480 100 S N -4.180 111.483 115.700 -0.062 0.000 2.593 100 S HA 0.009 4.430 4.470 -0.082 0.000 0.217 100 S C 0.567 174.987 174.600 -0.300 0.000 0.966 100 S CA -0.261 57.864 58.200 -0.124 0.000 0.914 100 S CB 0.761 63.904 63.200 -0.096 0.000 0.776 100 S HN -0.435 7.622 8.310 -0.063 0.215 0.523 101 G N 0.460 108.906 108.800 -0.591 0.000 2.184 101 G HA2 -0.340 1.735 3.960 -3.142 0.000 0.206 101 G HA3 -0.340 3.052 3.960 -0.947 0.000 0.206 101 G C -1.970 172.143 174.900 -1.312 0.000 0.995 101 G CA -0.027 44.168 45.100 -1.508 0.000 0.651 101 G HN 0.088 7.989 8.290 -0.353 0.177 0.511 102 D N 2.196 122.260 120.400 -0.559 0.000 2.317 102 D HA 0.515 5.174 4.640 -0.200 -0.138 0.234 102 D C -1.665 174.609 176.300 -0.043 0.000 1.112 102 D CA -0.288 53.583 54.000 -0.214 0.000 0.840 102 D CB 0.447 41.191 40.800 -0.092 0.000 1.078 102 D HN -0.776 7.298 8.370 -0.407 0.052 0.486 103 A N 4.243 127.132 122.820 0.116 0.000 2.538 103 A HA 0.308 4.430 4.320 -0.330 0.000 0.269 103 A C -1.151 176.668 177.584 0.392 0.000 1.231 103 A CA -1.190 50.891 52.037 0.073 0.000 0.948 103 A CB 1.315 20.456 19.000 0.234 0.000 1.110 103 A HN 1.001 9.231 8.150 0.132 0.000 0.529 104 S N 0.033 115.940 115.700 0.345 0.000 2.560 104 S HA 0.025 4.813 4.470 0.391 -0.084 0.284 104 S C -0.733 174.091 174.600 0.374 0.000 1.327 104 S CA 1.986 60.370 58.200 0.307 0.000 1.055 104 S CB 0.411 63.624 63.200 0.022 0.000 0.868 104 S HN -0.594 7.775 8.310 0.203 0.062 0.506 105 I N -2.063 118.434 120.570 -0.121 0.000 2.533 105 I HA 0.545 4.746 4.170 -0.239 -0.174 0.290 105 I C -1.177 174.637 176.117 -0.505 0.000 1.056 105 I CA -1.950 59.062 61.300 -0.480 0.000 1.057 105 I CB 2.736 40.036 38.000 -1.166 0.000 1.240 105 I HN 0.087 8.136 8.210 -0.268 0.000 0.423 106 N N 4.212 122.761 118.700 -0.252 0.000 2.430 106 N HA 0.625 5.393 4.740 -0.260 -0.184 0.298 106 N C -0.566 174.842 175.510 -0.169 0.000 1.130 106 N CA -2.306 50.647 53.050 -0.162 0.000 0.894 106 N CB 2.826 41.358 38.487 0.075 0.000 1.209 106 N HN 1.109 9.284 8.380 -0.141 0.120 0.503 107 V N -0.304 119.510 119.914 -0.168 0.000 2.383 107 V HA 0.254 4.448 4.120 -0.112 -0.141 0.275 107 V C -0.192 175.872 176.094 -0.049 0.000 1.036 107 V CA -1.338 60.889 62.300 -0.122 0.000 0.889 107 V CB -0.338 31.392 31.823 -0.155 0.000 0.985 107 V HN 0.871 8.878 8.190 -0.173 0.079 0.459 108 T N 3.098 117.646 114.554 -0.010 0.000 2.897 108 T HA 0.013 4.348 4.350 -0.026 0.000 0.294 108 T C 0.278 174.972 174.700 -0.010 0.000 1.004 108 T CA -1.328 60.763 62.100 -0.015 0.000 1.106 108 T CB 1.203 70.053 68.868 -0.030 0.000 0.949 108 T HN 0.304 8.370 8.240 0.022 0.187 0.520 109 N N 1.099 119.790 118.700 -0.015 0.000 2.671 109 N HA -0.503 4.432 4.740 -0.010 -0.201 0.261 109 N C -0.372 175.137 175.510 -0.002 0.000 1.053 109 N CA 1.183 54.228 53.050 -0.008 0.000 0.732 109 N CB -1.824 36.660 38.487 -0.006 0.000 0.887 109 N HN 0.532 8.899 8.380 -0.021 0.000 0.546 110 L N -1.791 119.429 121.223 -0.005 0.000 2.424 110 L HA -0.299 4.152 4.340 0.002 -0.110 0.274 110 L C 0.094 176.970 176.870 0.010 0.000 1.284 110 L CA 1.962 56.803 54.840 0.001 0.000 0.819 110 L CB 0.634 42.691 42.059 -0.003 0.000 1.081 110 L HN -0.485 7.575 8.230 -0.010 0.164 0.577 111 Q N -5.615 114.196 119.800 0.019 0.000 2.791 111 Q HA 0.035 4.385 4.340 0.015 0.000 0.280 111 Q C 0.875 176.891 176.000 0.027 0.000 0.928 111 Q CA -0.676 55.139 55.803 0.020 0.000 0.819 111 Q CB 2.365 31.115 28.738 0.020 0.000 1.552 111 Q HN -0.329 7.940 8.270 0.023 0.015 0.410 112 L N 2.280 123.517 121.223 0.023 0.000 2.042 112 L HA -0.345 4.011 4.340 0.026 0.000 0.210 112 L C 1.636 178.523 176.870 0.028 0.000 1.076 112 L CA 3.831 58.685 54.840 0.024 0.000 0.749 112 L CB -0.220 41.850 42.059 0.017 0.000 0.893 112 L HN 0.631 8.872 8.230 0.018 0.000 0.432 113 S N -3.818 111.898 115.700 0.026 0.000 2.515 113 S HA -0.144 4.338 4.470 0.020 0.000 0.231 113 S C 0.495 175.118 174.600 0.039 0.000 0.987 113 S CA 2.056 60.271 58.200 0.025 0.000 0.936 113 S CB -1.013 62.198 63.200 0.017 0.000 0.766 113 S HN -0.007 8.317 8.310 0.023 0.000 0.528 114 D N -0.653 119.782 120.400 0.058 0.000 2.269 114 D HA -0.054 4.647 4.640 0.101 0.000 0.208 114 D C 0.157 176.549 176.300 0.153 0.000 0.963 114 D CA 1.100 55.162 54.000 0.104 0.000 0.864 114 D CB 0.425 41.284 40.800 0.098 0.000 0.936 114 D HN -0.603 7.616 8.370 0.049 0.180 0.505 115 I N -0.316 120.316 120.570 0.104 0.000 2.948 115 I HA -0.571 3.848 4.170 0.147 -0.161 0.303 115 I C -0.061 176.115 176.117 0.098 0.000 1.224 115 I CA 2.248 63.614 61.300 0.110 0.000 1.442 115 I CB 0.460 38.496 38.000 0.059 0.000 1.328 115 I HN -0.779 7.322 8.210 0.072 0.152 0.578 116 G N 5.511 114.386 108.800 0.124 0.000 2.307 116 G HA2 -0.078 3.885 3.960 -0.020 0.000 0.348 116 G HA3 -0.078 3.827 3.960 -0.052 0.024 0.348 116 G C -1.456 173.494 174.900 0.082 0.000 1.603 116 G CA -0.658 44.456 45.100 0.024 0.000 0.961 116 G HN -0.048 8.344 8.290 0.169 0.000 0.686 117 T N 4.378 118.915 114.554 -0.028 0.000 2.934 117 T HA -0.210 4.301 4.350 0.268 0.000 0.306 117 T C -0.923 173.843 174.700 0.110 0.000 1.042 117 T CA 3.177 65.327 62.100 0.083 0.000 1.145 117 T CB 0.525 69.333 68.868 -0.100 0.000 0.982 117 T HN -0.164 8.014 8.240 -0.103 0.000 0.544 118 Y N 5.534 125.983 120.300 0.248 0.000 2.393 118 Y HA 0.719 5.685 4.550 0.210 -0.290 0.341 118 Y C -1.367 174.647 175.900 0.189 0.000 0.988 118 Y CA -1.584 56.672 58.100 0.260 0.000 1.078 118 Y CB 3.612 42.306 38.460 0.391 0.000 1.203 118 Y HN 1.126 9.691 8.280 0.666 0.115 0.453 119 Q N 3.564 123.488 119.800 0.207 0.000 2.341 119 Q HA 0.610 5.063 4.340 -0.037 -0.136 0.268 119 Q C -2.078 173.713 176.000 -0.349 0.000 1.013 119 Q CA -1.677 54.105 55.803 -0.035 0.000 0.798 119 Q CB 3.386 32.103 28.738 -0.035 0.000 1.253 119 Q HN 0.895 9.267 8.270 0.226 0.034 0.457 120 c N 9.933 128.118 118.600 -0.691 0.000 2.225 120 c HA 0.807 4.445 4.570 -1.903 -0.211 0.328 120 c C -1.356 172.367 174.090 -0.610 0.000 1.187 120 c CA -2.790 52.767 56.329 -1.286 0.000 1.665 120 c CB -0.260 41.287 42.510 -1.605 0.000 2.253 120 c HN 1.112 9.065 8.230 -0.461 0.000 0.497 121 K N 9.880 129.996 120.400 -0.472 0.000 2.483 121 K HA 0.710 5.034 4.320 -0.213 -0.132 0.256 121 K C -1.119 175.373 176.600 -0.181 0.000 0.961 121 K CA -1.731 54.412 56.287 -0.241 0.000 0.873 121 K CB 2.345 34.753 32.500 -0.154 0.000 1.107 121 K HN 1.103 8.891 8.250 -0.557 0.129 0.432 122 V N 6.433 126.244 119.914 -0.173 0.000 2.348 122 V HA 0.046 4.117 4.120 -0.191 -0.066 0.270 122 V C -1.161 174.807 176.094 -0.210 0.000 1.037 122 V CA -0.631 61.535 62.300 -0.224 0.000 0.872 122 V CB 0.693 32.307 31.823 -0.349 0.000 1.002 122 V HN 0.696 8.684 8.190 -0.159 0.106 0.464 123 K N 9.763 130.069 120.400 -0.156 0.000 2.264 123 K HA 0.082 4.339 4.320 -0.106 0.000 0.277 123 K C -1.838 174.681 176.600 -0.136 0.000 1.067 123 K CA -0.400 55.820 56.287 -0.112 0.000 0.900 123 K CB 0.539 33.010 32.500 -0.049 0.000 1.124 123 K HN 0.489 8.547 8.250 -0.118 0.121 0.469 124 K N 7.898 128.219 120.400 -0.131 0.000 2.716 124 K HA 0.354 4.863 4.320 -0.089 -0.242 0.249 124 K C -1.175 175.390 176.600 -0.058 0.000 1.004 124 K CA -0.745 55.476 56.287 -0.110 0.000 0.968 124 K CB 2.616 35.011 32.500 -0.174 0.000 1.214 124 K HN -0.189 7.993 8.250 -0.114 0.000 0.476 125 A N 7.050 129.848 122.820 -0.036 0.000 2.567 125 A HA -0.050 4.295 4.320 -0.021 -0.037 0.240 125 A C -2.048 175.528 177.584 -0.012 0.000 1.053 125 A CA -0.692 51.332 52.037 -0.020 0.000 0.755 125 A CB -0.647 18.345 19.000 -0.013 0.000 0.978 125 A HN 0.761 8.890 8.150 -0.035 0.000 0.507 126 P HA 0.208 4.621 4.420 -0.012 0.000 0.215 126 P C -1.401 175.892 177.300 -0.011 0.000 1.872 126 P CA -1.067 62.027 63.100 -0.010 0.000 0.996 126 P CB -1.040 30.657 31.700 -0.005 0.000 1.772 127 G N 0.531 109.320 108.800 -0.019 0.000 2.845 127 G HA2 0.310 4.261 3.960 -0.015 0.000 0.282 127 G HA3 0.310 4.264 3.960 -0.010 0.000 0.282 127 G C -2.027 172.849 174.900 -0.041 0.000 1.546 127 G CA 0.379 45.467 45.100 -0.020 0.000 1.089 127 G HN 0.311 8.446 8.290 -0.026 0.140 0.558 128 V N 2.180 122.071 119.914 -0.039 0.000 2.408 128 V HA 0.342 4.542 4.120 -0.074 -0.124 0.267 128 V C -1.121 174.942 176.094 -0.053 0.000 1.047 128 V CA -1.430 60.838 62.300 -0.054 0.000 0.937 128 V CB 0.212 32.009 31.823 -0.043 0.000 0.999 128 V HN -0.007 8.166 8.190 -0.029 0.000 0.472 129 A N 8.613 131.389 122.820 -0.073 0.000 2.312 129 A HA 0.372 4.669 4.320 -0.038 0.000 0.326 129 A C -1.844 175.687 177.584 -0.088 0.000 1.172 129 A CA -1.055 50.946 52.037 -0.059 0.000 0.821 129 A CB 1.869 20.849 19.000 -0.032 0.000 1.166 129 A HN 1.129 9.096 8.150 -0.102 0.122 0.493 130 N N 0.143 118.794 118.700 -0.080 0.000 2.369 130 N HA 0.641 5.512 4.740 -0.156 -0.224 0.287 130 N C -1.912 173.537 175.510 -0.101 0.000 1.067 130 N CA -1.232 51.752 53.050 -0.109 0.000 0.888 130 N CB 3.511 41.948 38.487 -0.084 0.000 1.616 130 N HN 0.052 8.398 8.380 -0.057 0.000 0.482 131 K N -2.161 118.151 120.400 -0.146 0.000 2.536 131 K HA 0.507 4.780 4.320 -0.079 0.000 0.269 131 K C -2.221 174.304 176.600 -0.125 0.000 0.965 131 K CA -1.388 54.829 56.287 -0.116 0.000 0.860 131 K CB 4.025 36.463 32.500 -0.104 0.000 1.423 131 K HN 0.943 8.951 8.250 -0.213 0.115 0.438 132 K N 0.691 121.042 120.400 -0.082 0.000 2.138 132 K HA 0.590 5.029 4.320 -0.009 -0.124 0.263 132 K C -0.934 175.626 176.600 -0.068 0.000 0.965 132 K CA -0.701 55.551 56.287 -0.058 0.000 0.868 132 K CB 2.272 34.726 32.500 -0.077 0.000 1.083 132 K HN 0.434 8.511 8.250 -0.077 0.127 0.443 133 I N 2.560 123.169 120.570 0.066 0.000 2.534 133 I HA 0.165 4.374 4.170 -0.020 -0.051 0.286 133 I C -1.774 174.532 176.117 0.314 0.000 1.094 133 I CA -0.091 61.285 61.300 0.128 0.000 1.055 133 I CB 3.411 41.583 38.000 0.286 0.000 1.225 133 I HN 1.100 9.320 8.210 0.179 0.097 0.435 134 H N 7.225 126.391 119.070 0.159 0.000 2.519 134 H HA 0.245 4.959 4.556 0.264 0.000 0.316 134 H C -1.467 173.943 175.328 0.137 0.000 1.065 134 H CA -1.933 54.221 56.048 0.177 0.000 1.264 134 H CB 1.718 31.547 29.762 0.112 0.000 1.413 134 H HN 0.700 8.855 8.280 -0.006 0.122 0.465 135 L N 6.860 128.277 121.223 0.324 0.000 2.281 135 L HA 0.416 4.944 4.340 0.053 -0.157 0.285 135 L C -1.958 174.998 176.870 0.144 0.000 1.074 135 L CA -0.531 54.397 54.840 0.146 0.000 0.817 135 L CB 1.101 43.205 42.059 0.076 0.000 1.168 135 L HN -0.173 8.370 8.230 0.522 0.000 0.434 136 V N 8.541 128.509 119.914 0.089 0.000 2.409 136 V HA 0.219 4.385 4.120 0.077 0.000 0.291 136 V C -2.087 174.035 176.094 0.047 0.000 1.020 136 V CA -1.084 61.259 62.300 0.071 0.000 0.848 136 V CB 2.910 34.774 31.823 0.069 0.000 0.990 136 V HN 1.247 9.372 8.190 0.066 0.105 0.430 137 V N 7.048 126.987 119.914 0.042 0.000 2.394 137 V HA 0.535 4.881 4.120 0.024 -0.211 0.282 137 V C -0.015 176.094 176.094 0.024 0.000 1.031 137 V CA -2.207 60.111 62.300 0.030 0.000 0.881 137 V CB 0.551 32.391 31.823 0.030 0.000 0.982 137 V HN 0.100 8.319 8.190 0.048 0.000 0.451 138 L N 7.360 128.594 121.223 0.019 0.000 2.439 138 L HA 0.152 4.503 4.340 0.018 0.000 0.261 138 L C -0.083 176.795 176.870 0.013 0.000 1.153 138 L CA -0.589 54.261 54.840 0.016 0.000 0.808 138 L CB 1.041 43.109 42.059 0.014 0.000 1.126 138 L HN 0.798 8.923 8.230 0.017 0.116 0.460 139 V N 1.335 121.256 119.914 0.011 0.000 2.555 139 V HA -0.103 4.022 4.120 0.010 0.000 0.286 139 V C -0.568 175.530 176.094 0.007 0.000 1.044 139 V CA 0.752 63.058 62.300 0.009 0.000 1.026 139 V CB -0.352 31.476 31.823 0.009 0.000 0.981 139 V HN 0.183 8.380 8.190 0.012 0.000 0.480 140 K N 6.193 126.597 120.400 0.006 0.000 2.672 140 K HA 0.411 4.733 4.320 0.004 0.000 0.295 140 K C -2.942 173.660 176.600 0.003 0.000 1.042 140 K CA -2.369 53.921 56.287 0.004 0.000 0.869 140 K CB 0.292 32.794 32.500 0.003 0.000 1.541 140 K HN -0.255 7.999 8.250 0.007 0.000 0.396 141 P HA -0.115 4.307 4.420 0.002 0.000 0.270 141 P C 0.162 177.463 177.300 0.002 0.000 1.216 141 P CA -0.120 62.981 63.100 0.001 0.000 0.788 141 P CB 0.457 32.157 31.700 0.000 0.000 0.883 142 S N 0.613 116.313 115.700 0.002 0.000 2.460 142 S HA -0.423 4.049 4.470 0.003 0.000 0.241 142 S C 2.043 176.644 174.600 0.002 0.000 1.051 142 S CA 3.355 61.557 58.200 0.002 0.000 1.223 142 S CB 0.049 63.250 63.200 0.001 0.000 1.160 142 S HN 0.111 8.422 8.310 0.001 0.000 0.424 143 G N 0.689 109.489 108.800 -0.000 0.000 4.843 143 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.229 143 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.229 143 G C -0.577 174.322 174.900 -0.001 0.000 1.384 143 G CA 0.142 45.241 45.100 -0.002 0.000 1.133 143 G HN -0.071 8.219 8.290 -0.001 0.000 0.741 144 A N 0.000 122.821 122.820 0.002 0.000 2.254 144 A HA 0.000 4.443 4.320 0.006 -0.119 0.244 144 A CA 0.000 52.039 52.037 0.004 0.000 0.836 144 A CB 0.000 19.003 19.000 0.005 0.000 0.831 144 A HN 0.000 8.095 8.150 0.003 0.057 0.486