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 2axl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDSEDTSWD FGPQAFKLLS AVDILGEKFG IGLPILFLRG SNSQRLADQY DATA SEQUENCE RRHSLFGTGK DQTESWWKAF SRQLITEGFL VEVSRYNKFM KICALTKKGR DATA SEQUENCE NWLHKANTES QSLILQANEE LCPKKLLLPS SKTVSSGTKE HCYN 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 M HA 0.000 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 1.711 122.124 120.400 0.020 0.000 2.312 2 D HA -0.105 4.614 4.640 0.046 -0.052 0.211 2 D C 0.293 176.629 176.300 0.060 0.000 0.964 2 D CA 1.940 55.963 54.000 0.038 0.000 0.877 2 D CB -0.521 40.292 40.800 0.021 0.000 0.924 2 D HN 0.234 8.611 8.370 0.012 0.000 0.515 3 D N -4.091 116.334 120.400 0.043 0.000 2.355 3 D HA -0.060 4.624 4.640 0.074 0.000 0.218 3 D C -0.397 175.934 176.300 0.053 0.000 1.004 3 D CA 0.837 54.869 54.000 0.053 0.000 0.880 3 D CB -0.281 40.539 40.800 0.034 0.000 0.911 3 D HN -0.091 8.254 8.370 0.028 0.042 0.528 4 S N 0.724 116.449 115.700 0.042 0.000 2.415 4 S HA 0.053 4.542 4.470 0.032 0.000 0.313 4 S C -0.403 174.215 174.600 0.030 0.000 1.067 4 S CA -0.277 57.943 58.200 0.032 0.000 1.099 4 S CB 0.074 63.287 63.200 0.022 0.000 0.991 4 S HN -0.680 7.466 8.310 0.038 0.187 0.491 5 E N 6.720 126.937 120.200 0.029 0.000 2.354 5 E HA 0.080 4.429 4.350 -0.002 0.000 0.269 5 E C -0.431 176.176 176.600 0.011 0.000 1.036 5 E CA -0.362 56.043 56.400 0.008 0.000 0.876 5 E CB 1.023 30.721 29.700 -0.004 0.000 1.009 5 E HN 0.018 8.399 8.360 0.034 0.000 0.416 6 D N 2.804 123.209 120.400 0.009 0.000 2.348 6 D HA 0.114 4.765 4.640 0.019 0.000 0.272 6 D C -0.379 175.950 176.300 0.049 0.000 1.237 6 D CA 0.392 54.406 54.000 0.023 0.000 1.042 6 D CB 1.050 41.861 40.800 0.018 0.000 1.117 6 D HN 0.151 8.518 8.370 -0.006 0.000 0.548 7 T N -0.622 113.969 114.554 0.060 0.000 2.841 7 T HA 0.174 4.586 4.350 0.103 0.000 0.283 7 T C -1.838 172.941 174.700 0.132 0.000 1.000 7 T CA -0.767 61.386 62.100 0.088 0.000 0.977 7 T CB 1.157 70.058 68.868 0.055 0.000 0.979 7 T HN 0.030 8.296 8.240 0.043 0.000 0.446 8 S N 8.476 124.319 115.700 0.239 0.000 2.561 8 S HA 0.320 5.045 4.470 0.239 -0.112 0.292 8 S C -1.892 172.992 174.600 0.472 0.000 1.107 8 S CA -0.071 58.291 58.200 0.271 0.000 0.969 8 S CB 1.870 65.157 63.200 0.145 0.000 1.150 8 S HN 0.404 8.865 8.310 0.252 0.000 0.451 9 W N 3.506 124.838 121.300 0.052 0.000 4.198 9 W HA 0.071 4.784 4.660 0.088 0.000 0.255 9 W C -3.394 173.196 176.519 0.119 0.000 1.304 9 W CA -0.459 56.946 57.345 0.100 0.000 1.276 9 W CB 0.594 30.139 29.460 0.142 0.000 1.190 9 W HN 0.070 8.399 8.180 0.248 0.000 0.554 10 D N 2.743 123.050 120.400 -0.155 0.000 2.274 10 D HA 0.277 4.882 4.640 -0.426 -0.221 0.239 10 D C -1.551 174.553 176.300 -0.327 0.000 1.104 10 D CA -0.431 53.392 54.000 -0.296 0.000 0.840 10 D CB 1.363 42.085 40.800 -0.130 0.000 1.100 10 D HN -0.034 8.353 8.370 0.027 0.000 0.477 11 F N 7.931 127.499 119.950 -0.637 0.000 2.646 11 F HA 0.214 4.581 4.527 -0.267 0.000 0.336 11 F C -0.551 175.090 175.800 -0.266 0.000 1.437 11 F CA -0.956 56.766 58.000 -0.462 0.000 1.142 11 F CB 2.008 40.551 39.000 -0.762 0.000 1.530 11 F HN -0.298 7.704 8.300 -0.497 0.000 0.591 12 G N 2.764 111.536 108.800 -0.046 0.000 2.491 12 G HA2 -0.342 3.594 3.960 -0.040 0.000 0.218 12 G HA3 -0.342 3.717 3.960 0.165 0.000 0.218 12 G C -1.127 173.910 174.900 0.229 0.000 1.180 12 G CA 2.595 47.739 45.100 0.074 0.000 0.774 12 G HN 0.034 8.352 8.290 -0.098 -0.087 0.562 13 P HA -0.416 4.349 4.420 0.575 0.000 0.219 13 P C 1.630 179.175 177.300 0.408 0.000 1.161 13 P CA 3.047 66.382 63.100 0.391 0.000 0.909 13 P CB -0.365 31.431 31.700 0.159 0.000 0.793 14 Q N -2.778 117.240 119.800 0.363 0.000 2.135 14 Q HA -0.380 4.051 4.340 0.151 0.000 0.204 14 Q C 2.303 178.413 176.000 0.184 0.000 0.981 14 Q CA 3.188 58.993 55.803 0.004 0.000 0.856 14 Q CB -0.506 27.661 28.738 -0.952 0.000 0.902 14 Q HN -0.308 8.335 8.270 0.618 -0.003 0.425 15 A N -0.198 122.776 122.820 0.256 0.000 1.930 15 A HA -0.237 4.368 4.320 0.474 0.000 0.217 15 A C 2.021 179.725 177.584 0.200 0.000 1.175 15 A CA 2.977 55.141 52.037 0.212 0.000 0.627 15 A CB -0.976 17.853 19.000 -0.284 0.000 0.815 15 A HN 0.345 8.500 8.150 0.181 0.104 0.443 16 F N -1.429 118.712 119.950 0.319 0.000 2.102 16 F HA -0.416 4.378 4.527 0.444 0.000 0.298 16 F C 2.206 178.183 175.800 0.295 0.000 1.105 16 F CA 3.804 62.020 58.000 0.360 0.000 1.239 16 F CB -0.364 38.827 39.000 0.319 0.000 0.991 16 F HN -0.394 8.017 8.300 0.363 0.107 0.474 17 K N -0.525 120.169 120.400 0.490 0.000 2.032 17 K HA -0.442 4.099 4.320 0.369 0.000 0.209 17 K C 2.485 179.281 176.600 0.325 0.000 1.048 17 K CA 3.858 60.385 56.287 0.400 0.000 0.927 17 K CB -0.139 32.647 32.500 0.476 0.000 0.712 17 K HN 0.435 8.796 8.250 0.493 0.185 0.441 18 L N -0.295 121.156 121.223 0.381 0.000 2.068 18 L HA -0.194 4.259 4.340 0.188 0.000 0.204 18 L C 1.268 178.278 176.870 0.232 0.000 1.076 18 L CA 2.890 57.909 54.840 0.298 0.000 0.753 18 L CB -0.031 42.285 42.059 0.429 0.000 0.910 18 L HN 0.062 8.393 8.230 0.461 0.176 0.439 19 L N -2.197 119.180 121.223 0.257 0.000 2.017 19 L HA -0.508 3.947 4.340 0.192 0.000 0.208 19 L C 2.463 179.483 176.870 0.249 0.000 1.073 19 L CA 3.739 58.722 54.840 0.238 0.000 0.745 19 L CB -0.633 41.581 42.059 0.259 0.000 0.894 19 L HN 0.773 9.048 8.230 0.284 0.126 0.432 20 S N -2.099 113.790 115.700 0.314 0.000 2.406 20 S HA -0.285 4.304 4.470 0.199 0.000 0.228 20 S C 1.465 176.161 174.600 0.160 0.000 1.020 20 S CA 3.102 61.446 58.200 0.240 0.000 0.965 20 S CB -0.050 63.313 63.200 0.271 0.000 0.798 20 S HN 0.785 9.178 8.310 0.398 0.156 0.488 21 A N 1.185 124.119 122.820 0.190 0.000 1.873 21 A HA -0.142 4.335 4.320 0.263 0.000 0.215 21 A C 1.722 179.305 177.584 -0.003 0.000 1.186 21 A CA 3.193 55.307 52.037 0.129 0.000 0.616 21 A CB -0.820 18.198 19.000 0.030 0.000 0.823 21 A HN -0.571 7.712 8.150 0.221 0.000 0.442 22 V N -4.978 114.950 119.914 0.024 0.000 2.490 22 V HA -0.481 3.617 4.120 -0.037 0.000 0.250 22 V C 1.300 177.414 176.094 0.034 0.000 1.061 22 V CA 3.339 65.649 62.300 0.017 0.000 1.064 22 V CB -1.350 30.513 31.823 0.066 0.000 0.670 22 V HN -0.322 7.911 8.190 0.071 0.000 0.461 23 D N 0.975 121.406 120.400 0.051 0.000 2.104 23 D HA -0.241 4.435 4.640 0.060 0.000 0.194 23 D C 2.702 179.006 176.300 0.007 0.000 0.994 23 D CA 3.188 57.212 54.000 0.040 0.000 0.830 23 D CB -0.034 40.786 40.800 0.033 0.000 0.959 23 D HN -0.640 7.752 8.370 0.073 0.022 0.452 24 I N -0.299 120.250 120.570 -0.035 0.000 2.226 24 I HA -0.389 3.771 4.170 -0.016 0.000 0.245 24 I C 2.035 178.120 176.117 -0.054 0.000 1.100 24 I CA 2.389 63.658 61.300 -0.052 0.000 1.374 24 I CB -0.470 37.457 38.000 -0.122 0.000 1.057 24 I HN -0.528 7.583 8.210 -0.032 0.080 0.413 25 L N -6.050 115.083 121.223 -0.150 0.000 2.622 25 L HA -0.149 4.002 4.340 -0.315 0.000 0.233 25 L C 0.408 177.365 176.870 0.145 0.000 1.156 25 L CA 0.127 54.849 54.840 -0.196 0.000 0.866 25 L CB -0.488 41.323 42.059 -0.413 0.000 0.980 25 L HN -0.339 7.729 8.230 -0.155 0.070 0.448 26 G N -2.447 106.417 108.800 0.106 0.000 2.258 26 G HA2 -0.455 3.636 3.960 0.105 0.000 0.274 26 G HA3 -0.455 3.597 3.960 0.153 0.000 0.274 26 G C -0.221 174.780 174.900 0.168 0.000 1.021 26 G CA 0.524 45.708 45.100 0.139 0.000 0.798 26 G HN -0.128 8.007 8.290 0.045 0.181 0.507 27 E N -7.576 112.728 120.200 0.173 0.000 3.562 27 E HA -0.591 3.854 4.350 0.158 0.000 0.298 27 E C 0.673 177.384 176.600 0.184 0.000 0.830 27 E CA 1.879 58.378 56.400 0.164 0.000 1.013 27 E CB -1.046 28.718 29.700 0.106 0.000 1.510 27 E HN 0.415 8.715 8.360 0.138 0.143 0.463 28 K N -1.346 119.188 120.400 0.224 0.000 2.968 28 K HA -0.010 4.290 4.320 -0.033 0.000 0.249 28 K C -1.420 174.874 176.600 -0.509 0.000 1.062 28 K CA -0.642 55.590 56.287 -0.091 0.000 1.215 28 K CB -1.858 30.534 32.500 -0.180 0.000 1.097 28 K HN -0.509 7.854 8.250 0.337 0.089 0.462 29 F N -1.791 118.154 119.950 -0.009 0.000 2.626 29 F HA 0.077 4.557 4.527 -0.077 0.000 0.311 29 F C -0.485 175.298 175.800 -0.029 0.000 1.088 29 F CA -0.999 56.967 58.000 -0.056 0.000 0.949 29 F CB 4.027 42.966 39.000 -0.102 0.000 1.322 29 F HN -0.457 7.856 8.300 0.248 0.135 0.461 30 G N -0.298 108.576 108.800 0.124 0.000 2.621 30 G HA2 0.128 4.186 3.960 0.109 0.000 0.271 30 G HA3 0.128 4.146 3.960 0.098 0.000 0.271 30 G C -0.511 174.442 174.900 0.089 0.000 1.236 30 G CA -0.954 44.208 45.100 0.102 0.000 0.958 30 G HN 0.031 8.363 8.290 0.070 0.000 0.512 31 I N -0.374 120.243 120.570 0.078 0.000 2.394 31 I HA -0.218 3.981 4.170 0.049 0.000 0.251 31 I C 1.558 177.696 176.117 0.036 0.000 1.136 31 I CA 1.820 63.154 61.300 0.056 0.000 1.425 31 I CB 0.167 38.205 38.000 0.063 0.000 1.079 31 I HN -0.459 7.805 8.210 0.089 0.000 0.425 32 G N -0.793 108.034 108.800 0.046 0.000 2.440 32 G HA2 -0.364 3.617 3.960 0.035 0.000 0.218 32 G HA3 -0.364 3.625 3.960 0.048 0.000 0.218 32 G C 1.176 176.075 174.900 -0.001 0.000 1.154 32 G CA 2.259 47.379 45.100 0.033 0.000 0.767 32 G HN 0.299 8.608 8.290 0.067 0.021 0.552 33 L N 0.908 122.123 121.223 -0.014 0.000 2.005 33 L HA 0.050 4.364 4.340 -0.043 0.000 0.207 33 L C -1.111 175.702 176.870 -0.095 0.000 1.072 33 L CA 3.224 58.029 54.840 -0.060 0.000 0.744 33 L CB -2.007 39.999 42.059 -0.089 0.000 0.895 33 L HN -0.660 7.573 8.230 0.005 0.000 0.433 34 P HA -0.217 4.075 4.420 -0.214 0.000 0.219 34 P C 1.889 179.087 177.300 -0.169 0.000 1.150 34 P CA 2.852 65.857 63.100 -0.158 0.000 0.814 34 P CB -0.623 30.997 31.700 -0.132 0.000 0.787 35 I N -1.393 119.096 120.570 -0.135 0.000 2.179 35 I HA -0.471 3.480 4.170 -0.365 0.000 0.242 35 I C 1.277 177.266 176.117 -0.213 0.000 1.088 35 I CA 3.448 64.628 61.300 -0.200 0.000 1.357 35 I CB 0.136 38.105 38.000 -0.052 0.000 1.051 35 I HN -0.396 7.769 8.210 -0.076 0.000 0.409 36 L N -1.442 119.716 121.223 -0.108 0.000 2.017 36 L HA -0.446 3.836 4.340 -0.097 0.000 0.208 36 L C 2.513 179.306 176.870 -0.128 0.000 1.073 36 L CA 2.861 57.646 54.840 -0.092 0.000 0.745 36 L CB -0.251 41.787 42.059 -0.035 0.000 0.894 36 L HN -0.868 7.320 8.230 -0.071 0.000 0.432 37 F N -0.473 119.318 119.950 -0.265 0.000 2.186 37 F HA -0.318 4.050 4.527 -0.266 0.000 0.299 37 F C 2.070 177.609 175.800 -0.436 0.000 1.090 37 F CA 3.496 61.311 58.000 -0.308 0.000 1.307 37 F CB 0.447 39.272 39.000 -0.293 0.000 1.019 37 F HN -0.650 7.665 8.300 0.025 0.000 0.489 38 L N -0.532 120.526 121.223 -0.276 0.000 2.079 38 L HA -0.391 3.818 4.340 -0.218 0.000 0.210 38 L C 2.362 178.977 176.870 -0.424 0.000 1.081 38 L CA 2.852 57.446 54.840 -0.410 0.000 0.752 38 L CB -0.465 41.045 42.059 -0.914 0.000 0.896 38 L HN -0.221 7.799 8.230 -0.350 0.000 0.433 39 R N -4.578 115.688 120.500 -0.390 0.000 2.357 39 R HA -0.240 4.005 4.340 -0.122 0.022 0.202 39 R C 0.207 176.236 176.300 -0.452 0.000 1.047 39 R CA 1.026 56.972 56.100 -0.257 0.000 1.034 39 R CB -0.035 30.185 30.300 -0.134 0.000 0.875 39 R HN -0.837 7.178 8.270 -0.425 0.000 0.473 40 G N -0.195 108.106 108.800 -0.832 0.000 2.473 40 G HA2 -0.333 2.018 3.960 -2.683 0.000 0.289 40 G HA3 -0.333 2.843 3.960 -1.308 0.000 0.289 40 G C -0.587 173.953 174.900 -0.601 0.000 1.084 40 G CA 0.047 44.308 45.100 -1.399 0.000 1.215 40 G HN -0.299 7.292 8.290 -0.848 0.190 0.527 41 S N -0.876 114.591 115.700 -0.388 0.000 2.600 41 S HA -0.148 4.254 4.470 -0.113 0.000 0.265 41 S C 0.196 174.808 174.600 0.020 0.000 1.325 41 S CA -0.540 57.590 58.200 -0.117 0.000 1.002 41 S CB 1.573 64.730 63.200 -0.071 0.000 0.921 41 S HN -0.450 7.563 8.310 -0.495 0.000 0.554 42 N N 0.559 119.274 118.700 0.025 0.000 2.402 42 N HA -0.052 4.732 4.740 0.073 0.000 0.259 42 N C -1.177 174.366 175.510 0.056 0.000 1.167 42 N CA 0.399 53.478 53.050 0.050 0.000 0.949 42 N CB -0.609 37.896 38.487 0.029 0.000 1.212 42 N HN 0.155 8.536 8.380 0.003 0.000 0.493 43 S N 4.430 120.175 115.700 0.076 0.000 2.446 43 S HA 0.124 4.627 4.470 0.055 0.000 0.230 43 S C -0.797 173.830 174.600 0.045 0.000 1.051 43 S CA 0.218 58.460 58.200 0.069 0.000 1.113 43 S CB 0.837 64.096 63.200 0.099 0.000 1.184 43 S HN -0.231 8.136 8.310 0.096 0.000 0.435 44 Q N 6.618 126.433 119.800 0.025 0.000 2.123 44 Q HA -0.244 4.077 4.340 -0.031 0.000 0.199 44 Q C 1.370 177.376 176.000 0.010 0.000 0.966 44 Q CA 2.517 58.319 55.803 -0.002 0.000 0.845 44 Q CB 0.131 28.868 28.738 -0.002 0.000 0.907 44 Q HN 0.546 8.832 8.270 0.028 0.000 0.439 45 R N -1.436 119.086 120.500 0.036 0.000 2.081 45 R HA -0.239 4.117 4.340 0.028 0.000 0.235 45 R C 1.930 178.282 176.300 0.088 0.000 1.131 45 R CA 2.811 58.940 56.100 0.049 0.000 0.960 45 R CB -0.509 29.826 30.300 0.058 0.000 0.856 45 R HN 0.115 8.409 8.270 0.039 0.000 0.436 46 L N -4.041 117.267 121.223 0.141 0.000 2.558 46 L HA 0.036 4.603 4.340 0.379 0.000 0.225 46 L C 0.996 178.014 176.870 0.247 0.000 1.128 46 L CA 0.753 55.769 54.840 0.293 0.000 0.868 46 L CB -0.214 42.035 42.059 0.315 0.000 1.006 46 L HN -0.661 7.640 8.230 0.118 0.000 0.454 47 A N -0.871 121.978 122.820 0.048 0.000 2.081 47 A HA -0.107 4.081 4.320 -0.220 0.000 0.214 47 A C 0.590 178.119 177.584 -0.093 0.000 1.158 47 A CA 2.101 54.051 52.037 -0.144 0.000 0.724 47 A CB -0.025 18.806 19.000 -0.283 0.000 0.826 47 A HN -0.655 7.315 8.150 0.036 0.201 0.463 48 D N -1.666 118.711 120.400 -0.039 0.000 2.262 48 D HA -0.008 4.593 4.640 -0.066 0.000 0.212 48 D C 2.870 179.130 176.300 -0.067 0.000 0.964 48 D CA 2.456 56.424 54.000 -0.053 0.000 0.875 48 D CB 0.232 41.006 40.800 -0.044 0.000 0.996 48 D HN -0.480 7.858 8.370 -0.009 0.026 0.497 49 Q N 0.631 120.379 119.800 -0.085 0.000 2.016 49 Q HA -0.196 4.007 4.340 -0.229 0.000 0.200 49 Q C 1.787 177.564 176.000 -0.371 0.000 0.978 49 Q CA 2.953 58.596 55.803 -0.267 0.000 0.833 49 Q CB 0.784 29.296 28.738 -0.377 0.000 0.895 49 Q HN -0.675 7.578 8.270 -0.029 0.000 0.427 50 Y N -3.946 116.396 120.300 0.070 0.000 2.801 50 Y HA 0.084 4.699 4.550 0.108 0.000 0.340 50 Y C -0.070 175.924 175.900 0.157 0.000 1.088 50 Y CA -0.876 57.312 58.100 0.147 0.000 1.444 50 Y CB -1.151 37.456 38.460 0.245 0.000 1.251 50 Y HN -0.747 7.616 8.280 0.139 0.000 0.522 51 R N -0.802 119.764 120.500 0.109 0.000 2.081 51 R HA -0.269 4.132 4.340 -0.033 -0.080 0.235 51 R C 1.054 177.404 176.300 0.084 0.000 1.131 51 R CA 2.449 58.568 56.100 0.032 0.000 0.960 51 R CB -0.357 29.925 30.300 -0.029 0.000 0.856 51 R HN -0.806 7.357 8.270 0.018 0.118 0.436 52 R N -2.299 118.256 120.500 0.092 0.000 2.120 52 R HA -0.180 4.197 4.340 0.062 0.000 0.234 52 R C 0.312 176.719 176.300 0.179 0.000 1.123 52 R CA 0.628 56.782 56.100 0.090 0.000 0.975 52 R CB -0.581 29.747 30.300 0.045 0.000 0.866 52 R HN 0.026 8.336 8.270 0.066 0.000 0.446 53 H N 0.577 119.749 119.070 0.169 0.000 3.267 53 H HA -0.132 4.540 4.556 0.195 0.000 0.239 53 H C 1.387 176.865 175.328 0.250 0.000 0.836 53 H CA -0.266 55.930 56.048 0.247 0.000 1.388 53 H CB 0.174 30.188 29.762 0.419 0.000 1.505 53 H HN -0.562 7.815 8.280 0.339 0.107 0.510 54 S N 7.568 123.511 115.700 0.406 0.000 2.383 54 S HA -0.208 4.407 4.470 0.242 0.000 0.227 54 S C 0.986 175.795 174.600 0.348 0.000 1.026 54 S CA 2.143 60.522 58.200 0.298 0.000 0.981 54 S CB 0.034 63.347 63.200 0.188 0.000 0.818 54 S HN 0.241 8.733 8.310 0.302 0.000 0.472 55 L N -0.984 120.522 121.223 0.472 0.000 2.450 55 L HA -0.257 4.236 4.340 0.255 0.000 0.225 55 L C -0.048 176.933 176.870 0.185 0.000 1.145 55 L CA 1.085 56.122 54.840 0.328 0.000 0.801 55 L CB -0.395 41.896 42.059 0.387 0.000 0.924 55 L HN -0.064 8.556 8.230 0.650 0.000 0.447 56 F N 0.612 120.566 119.950 0.006 0.000 2.602 56 F HA -0.292 3.784 4.527 -0.752 0.000 0.385 56 F C 0.896 176.559 175.800 -0.227 0.000 1.063 56 F CA 1.802 59.570 58.000 -0.386 0.000 1.233 56 F CB 0.449 39.177 39.000 -0.454 0.000 1.067 56 F HN -0.874 7.627 8.300 0.433 0.058 0.564 57 G N 6.966 115.218 108.800 -0.914 0.000 2.168 57 G HA2 -0.367 3.379 3.960 -0.632 0.000 0.257 57 G HA3 -0.367 3.249 3.960 -0.573 0.000 0.257 57 G C 0.249 175.045 174.900 -0.173 0.000 0.997 57 G CA 0.700 45.451 45.100 -0.581 0.000 0.708 57 G HN -0.181 7.408 8.290 -1.168 0.000 0.520 58 T N 1.772 116.302 114.554 -0.040 0.000 3.081 58 T HA -0.066 4.309 4.350 0.043 0.000 0.250 58 T C 0.558 175.356 174.700 0.165 0.000 1.100 58 T CA 2.051 64.195 62.100 0.075 0.000 1.038 58 T CB -0.179 68.772 68.868 0.138 0.000 0.962 58 T HN -0.454 7.757 8.240 -0.048 0.000 0.516 59 G N 0.404 109.350 108.800 0.243 0.000 3.042 59 G HA2 0.043 4.383 3.960 0.632 0.000 0.212 59 G HA3 0.043 4.554 3.960 0.918 0.000 0.212 59 G C 0.122 175.222 174.900 0.333 0.000 1.166 59 G CA -0.136 45.339 45.100 0.625 0.000 0.767 59 G HN -0.423 7.864 8.290 0.092 0.059 0.546 60 K N 1.934 122.387 120.400 0.089 0.000 2.057 60 K HA -0.271 4.037 4.320 -0.021 0.000 0.207 60 K C 0.622 177.223 176.600 0.001 0.000 1.049 60 K CA 2.838 59.123 56.287 -0.002 0.000 0.931 60 K CB 0.042 32.502 32.500 -0.066 0.000 0.714 60 K HN -0.643 7.406 8.250 0.047 0.228 0.440 61 D N -5.381 115.006 120.400 -0.021 0.000 2.371 61 D HA -0.135 4.470 4.640 -0.058 0.000 0.221 61 D C 0.380 176.605 176.300 -0.125 0.000 0.986 61 D CA 0.479 54.436 54.000 -0.072 0.000 0.899 61 D CB -0.602 40.143 40.800 -0.091 0.000 0.902 61 D HN -0.035 8.330 8.370 -0.010 0.000 0.530 62 Q N -0.347 119.389 119.800 -0.106 0.000 2.256 62 Q HA 0.159 4.295 4.340 -0.341 0.000 0.257 62 Q C -0.617 175.383 176.000 -0.000 0.000 0.936 62 Q CA -0.697 54.978 55.803 -0.213 0.000 0.903 62 Q CB 2.430 30.898 28.738 -0.451 0.000 1.263 62 Q HN -0.705 7.362 8.270 -0.013 0.195 0.440 63 T N 0.402 114.954 114.554 -0.002 0.000 2.766 63 T HA -0.103 4.299 4.350 0.087 0.000 0.295 63 T C 0.959 175.787 174.700 0.213 0.000 1.024 63 T CA -1.031 61.126 62.100 0.095 0.000 1.018 63 T CB 1.080 69.990 68.868 0.070 0.000 1.002 63 T HN 0.040 8.233 8.240 -0.079 0.000 0.532 64 E N 1.790 122.107 120.200 0.194 0.000 2.058 64 E HA -0.371 4.154 4.350 0.291 0.000 0.194 64 E C 1.878 178.617 176.600 0.232 0.000 0.997 64 E CA 3.967 60.501 56.400 0.225 0.000 0.801 64 E CB -0.330 29.448 29.700 0.131 0.000 0.746 64 E HN 0.524 8.965 8.360 0.134 0.000 0.450 65 S N -0.701 115.095 115.700 0.161 0.000 2.423 65 S HA -0.250 4.282 4.470 0.104 0.000 0.231 65 S C 1.831 176.505 174.600 0.124 0.000 1.014 65 S CA 2.787 61.056 58.200 0.115 0.000 0.965 65 S CB -0.874 62.361 63.200 0.059 0.000 0.785 65 S HN 0.179 8.569 8.310 0.134 0.000 0.495 66 W N 4.018 125.300 121.300 -0.030 0.000 2.358 66 W HA -0.194 4.380 4.660 -0.144 0.000 0.303 66 W C 1.085 177.573 176.519 -0.052 0.000 1.208 66 W CA 4.186 61.444 57.345 -0.145 0.000 1.274 66 W CB -0.211 29.060 29.460 -0.314 0.000 1.138 66 W HN -0.547 7.779 8.180 0.281 0.022 0.515 67 W N -2.415 119.063 121.300 0.296 0.000 2.379 67 W HA -0.554 4.312 4.660 0.343 0.000 0.307 67 W C 1.538 178.157 176.519 0.168 0.000 1.200 67 W CA 2.724 60.221 57.345 0.252 0.000 1.297 67 W CB -0.005 29.557 29.460 0.170 0.000 1.140 67 W HN -0.643 7.802 8.180 0.445 0.002 0.507 68 K N -0.349 120.246 120.400 0.325 0.000 2.032 68 K HA -0.446 3.979 4.320 0.174 0.000 0.209 68 K C 2.319 178.968 176.600 0.082 0.000 1.048 68 K CA 3.030 59.417 56.287 0.168 0.000 0.927 68 K CB -0.486 32.076 32.500 0.105 0.000 0.712 68 K HN 0.154 8.430 8.250 0.331 0.173 0.441 69 A N -1.231 121.591 122.820 0.003 0.000 1.908 69 A HA -0.236 4.014 4.320 -0.116 0.000 0.218 69 A C 1.975 179.499 177.584 -0.101 0.000 1.181 69 A CA 2.976 54.932 52.037 -0.136 0.000 0.627 69 A CB -0.843 17.953 19.000 -0.340 0.000 0.818 69 A HN 0.745 8.756 8.150 0.019 0.151 0.445 70 F N -0.306 119.533 119.950 -0.184 0.000 2.134 70 F HA -0.420 4.063 4.527 -0.074 0.000 0.299 70 F C 1.540 177.356 175.800 0.027 0.000 1.097 70 F CA 2.261 60.230 58.000 -0.052 0.000 1.264 70 F CB 0.012 39.052 39.000 0.066 0.000 1.001 70 F HN 0.373 8.518 8.300 0.069 0.196 0.479 71 S N -0.142 115.561 115.700 0.006 0.000 2.370 71 S HA -0.469 3.874 4.470 -0.211 0.000 0.226 71 S C 2.091 176.594 174.600 -0.161 0.000 1.033 71 S CA 4.143 62.283 58.200 -0.101 0.000 1.011 71 S CB -0.338 62.896 63.200 0.056 0.000 0.852 71 S HN 0.125 8.575 8.310 0.232 0.000 0.457 72 R N 1.421 121.855 120.500 -0.109 0.000 2.091 72 R HA -0.398 3.895 4.340 -0.078 0.000 0.238 72 R C 2.108 178.320 176.300 -0.147 0.000 1.136 72 R CA 3.263 59.301 56.100 -0.104 0.000 0.959 72 R CB -0.285 29.966 30.300 -0.083 0.000 0.856 72 R HN -0.479 7.672 8.270 -0.065 0.081 0.437 73 Q N -1.589 118.093 119.800 -0.197 0.000 2.096 73 Q HA -0.369 3.894 4.340 -0.129 0.000 0.204 73 Q C 2.608 178.453 176.000 -0.258 0.000 0.982 73 Q CA 3.192 58.876 55.803 -0.199 0.000 0.850 73 Q CB -0.100 28.534 28.738 -0.174 0.000 0.901 73 Q HN -0.544 7.529 8.270 -0.201 0.076 0.422 74 L N -2.282 118.715 121.223 -0.376 0.000 2.083 74 L HA -0.248 3.885 4.340 -0.344 0.000 0.209 74 L C 2.597 179.398 176.870 -0.115 0.000 1.083 74 L CA 2.559 57.219 54.840 -0.300 0.000 0.752 74 L CB -0.453 41.397 42.059 -0.348 0.000 0.899 74 L HN -0.701 7.235 8.230 -0.490 0.000 0.433 75 I N -0.443 120.065 120.570 -0.104 0.000 2.179 75 I HA -0.462 3.937 4.170 -0.030 -0.247 0.242 75 I C 2.176 178.275 176.117 -0.029 0.000 1.088 75 I CA 3.447 64.718 61.300 -0.048 0.000 1.357 75 I CB 0.077 38.049 38.000 -0.046 0.000 1.051 75 I HN -0.713 7.413 8.210 -0.139 0.000 0.409 76 T N 0.447 114.975 114.554 -0.042 0.000 2.857 76 T HA -0.382 3.959 4.350 -0.016 0.000 0.266 76 T C 1.908 176.608 174.700 0.000 0.000 1.048 76 T CA 4.179 66.265 62.100 -0.024 0.000 1.139 76 T CB -0.022 68.826 68.868 -0.034 0.000 0.874 76 T HN -0.836 7.364 8.240 -0.066 0.000 0.455 77 E N -0.675 119.527 120.200 0.002 0.000 2.204 77 E HA -0.335 4.048 4.350 0.055 0.000 0.195 77 E C 0.886 177.583 176.600 0.162 0.000 0.990 77 E CA 2.101 58.548 56.400 0.078 0.000 0.821 77 E CB 0.320 30.038 29.700 0.030 0.000 0.750 77 E HN -0.786 7.549 8.360 -0.043 0.000 0.477 78 G N -3.360 105.513 108.800 0.121 0.000 2.238 78 G HA2 -0.328 3.645 3.960 0.023 0.000 0.217 78 G HA3 -0.328 3.758 3.960 0.037 -0.104 0.217 78 G C 0.261 175.188 174.900 0.045 0.000 0.996 78 G CA 0.362 45.497 45.100 0.060 0.000 0.632 78 G HN -0.432 7.883 8.290 0.084 0.026 0.503 79 F N 0.667 120.551 119.950 -0.111 0.000 2.202 79 F HA -0.273 4.181 4.527 -0.121 0.000 0.301 79 F C -0.871 174.862 175.800 -0.111 0.000 1.082 79 F CA 3.548 61.464 58.000 -0.140 0.000 1.313 79 F CB 0.489 39.352 39.000 -0.229 0.000 1.024 79 F HN -0.654 7.846 8.300 0.479 0.088 0.495 80 L N -5.301 115.966 121.223 0.074 0.000 2.409 80 L HA 0.456 4.804 4.340 0.013 0.000 0.262 80 L C -2.160 174.708 176.870 -0.003 0.000 0.992 80 L CA -0.862 53.988 54.840 0.016 0.000 0.817 80 L CB 4.403 46.458 42.059 -0.006 0.000 1.350 80 L HN -0.662 7.601 8.230 0.088 0.020 0.411 81 V N 4.330 124.237 119.914 -0.011 0.000 2.735 81 V HA 0.362 4.473 4.120 -0.014 0.000 0.310 81 V C -2.366 173.719 176.094 -0.015 0.000 1.061 81 V CA -1.575 60.715 62.300 -0.017 0.000 0.913 81 V CB 4.371 36.177 31.823 -0.028 0.000 1.005 81 V HN 0.273 8.457 8.190 -0.010 0.000 0.428 82 E N 6.239 126.434 120.200 -0.008 0.000 2.199 82 E HA 0.501 4.981 4.350 0.003 -0.128 0.269 82 E C -1.000 175.605 176.600 0.008 0.000 0.899 82 E CA -1.690 54.712 56.400 0.004 0.000 0.772 82 E CB 2.213 31.923 29.700 0.016 0.000 1.155 82 E HN -0.026 8.329 8.360 -0.008 0.000 0.408 83 V N 4.235 124.160 119.914 0.017 0.000 2.495 83 V HA 0.172 4.313 4.120 0.035 0.000 0.298 83 V C -0.626 175.533 176.094 0.108 0.000 1.031 83 V CA -1.630 60.696 62.300 0.044 0.000 0.871 83 V CB 1.671 33.489 31.823 -0.008 0.000 0.988 83 V HN -0.102 8.099 8.190 0.019 0.000 0.432 84 S N 6.082 121.839 115.700 0.096 0.000 2.527 84 S HA -0.126 4.402 4.470 0.096 0.000 0.222 84 S C 0.483 175.151 174.600 0.114 0.000 0.985 84 S CA 1.353 59.608 58.200 0.092 0.000 0.921 84 S CB 0.049 63.282 63.200 0.055 0.000 0.772 84 S HN 0.485 8.839 8.310 0.074 0.000 0.529 85 R N -1.979 118.626 120.500 0.175 0.000 2.319 85 R HA -0.075 4.304 4.340 0.064 0.000 0.204 85 R C -0.284 176.080 176.300 0.107 0.000 0.954 85 R CA 0.308 56.502 56.100 0.156 0.000 1.066 85 R CB 0.104 30.529 30.300 0.208 0.000 0.991 85 R HN -0.232 8.107 8.270 0.189 0.045 0.486 86 Y N -0.431 119.878 120.300 0.015 0.000 2.329 86 Y HA 0.061 4.622 4.550 0.018 0.000 0.328 86 Y C -2.038 173.889 175.900 0.045 0.000 0.992 86 Y CA -0.862 57.251 58.100 0.022 0.000 1.151 86 Y CB 2.329 40.798 38.460 0.015 0.000 1.150 86 Y HN -0.893 7.439 8.280 0.306 0.132 0.450 87 N N 3.548 122.319 118.700 0.118 0.000 2.612 87 N HA -0.381 4.515 4.740 0.260 0.000 0.271 87 N C -1.015 174.577 175.510 0.137 0.000 1.259 87 N CA 0.328 53.497 53.050 0.198 0.000 0.678 87 N CB 0.497 39.118 38.487 0.223 0.000 0.953 87 N HN 0.520 8.901 8.380 0.002 0.000 0.522 88 K N -0.962 119.453 120.400 0.026 0.000 2.519 88 K HA -0.230 4.054 4.320 -0.060 0.000 0.196 88 K C 0.230 176.726 176.600 -0.172 0.000 1.041 88 K CA 1.722 57.941 56.287 -0.114 0.000 0.954 88 K CB 0.007 32.372 32.500 -0.225 0.000 0.774 88 K HN 0.351 8.621 8.250 0.034 0.000 0.480 89 F N -2.102 117.852 119.950 0.005 0.000 2.016 89 F HA -0.194 4.343 4.527 0.016 0.000 0.290 89 F C 0.211 176.027 175.800 0.025 0.000 1.166 89 F CA 2.047 60.058 58.000 0.018 0.000 1.156 89 F CB 0.587 39.604 39.000 0.027 0.000 0.995 89 F HN -0.771 7.557 8.300 0.262 0.128 0.477 90 M N -1.776 117.987 119.600 0.272 0.000 2.291 90 M HA 0.065 4.616 4.480 0.118 0.000 0.202 90 M C -1.722 174.657 176.300 0.131 0.000 0.985 90 M CA 0.256 55.651 55.300 0.158 0.000 0.993 90 M CB 1.102 33.789 32.600 0.145 0.000 2.723 90 M HN -0.498 8.005 8.290 0.355 0.000 0.402 91 K N 1.966 122.433 120.400 0.113 0.000 5.128 91 K HA -0.425 4.179 4.320 0.111 -0.217 0.371 91 K C -0.803 175.863 176.600 0.109 0.000 0.786 91 K CA 1.135 57.483 56.287 0.102 0.000 0.982 91 K CB -2.502 30.040 32.500 0.070 0.000 1.986 91 K HN 0.567 8.879 8.250 0.102 0.000 0.340 92 I N 0.513 121.168 120.570 0.140 0.000 3.055 92 I HA -0.455 3.849 4.170 0.112 -0.067 0.308 92 I C -0.081 176.079 176.117 0.071 0.000 1.224 92 I CA 1.910 63.279 61.300 0.115 0.000 1.443 92 I CB 1.515 39.602 38.000 0.145 0.000 1.318 92 I HN 0.683 8.868 8.210 0.182 0.134 0.577 93 C N 7.777 127.117 119.300 0.066 0.000 2.452 93 C HA 0.005 4.486 4.460 0.035 0.000 0.379 93 C C -0.982 174.027 174.990 0.031 0.000 1.275 93 C CA -0.601 58.445 59.018 0.046 0.000 2.056 93 C CB -1.018 26.755 27.740 0.055 0.000 2.506 93 C HN -0.158 8.121 8.230 0.082 0.000 0.560 94 A N 3.874 126.700 122.820 0.009 0.000 2.427 94 A HA 0.473 4.948 4.320 0.003 -0.153 0.298 94 A C -2.116 175.467 177.584 -0.002 0.000 1.036 94 A CA -1.395 50.635 52.037 -0.012 0.000 0.701 94 A CB 3.274 22.232 19.000 -0.069 0.000 1.250 94 A HN 0.138 8.291 8.150 0.006 0.000 0.412 95 L N 4.681 125.915 121.223 0.017 0.000 2.326 95 L HA 0.310 4.663 4.340 0.022 0.000 0.278 95 L C 0.660 177.525 176.870 -0.008 0.000 1.092 95 L CA -0.513 54.342 54.840 0.026 0.000 0.810 95 L CB 0.681 42.788 42.059 0.079 0.000 1.153 95 L HN 0.581 9.233 8.230 0.028 -0.405 0.439 96 T N 0.843 115.381 114.554 -0.026 0.000 2.893 96 T HA 0.200 4.519 4.350 -0.052 0.000 0.281 96 T C 0.903 175.570 174.700 -0.055 0.000 1.027 96 T CA -1.947 60.124 62.100 -0.049 0.000 0.953 96 T CB 1.427 70.261 68.868 -0.057 0.000 1.434 96 T HN 0.179 8.404 8.240 -0.026 0.000 0.597 97 K N 0.246 120.607 120.400 -0.065 0.000 2.057 97 K HA -0.298 3.976 4.320 -0.076 0.000 0.207 97 K C 2.259 178.819 176.600 -0.067 0.000 1.049 97 K CA 3.967 60.213 56.287 -0.068 0.000 0.931 97 K CB -0.718 31.744 32.500 -0.062 0.000 0.714 97 K HN 0.405 8.617 8.250 -0.063 0.000 0.440 98 K N -2.070 118.275 120.400 -0.093 0.000 2.057 98 K HA -0.179 4.077 4.320 -0.106 0.000 0.207 98 K C 2.110 178.624 176.600 -0.144 0.000 1.049 98 K CA 2.441 58.642 56.287 -0.142 0.000 0.931 98 K CB -0.642 31.726 32.500 -0.220 0.000 0.714 98 K HN -0.144 8.050 8.250 -0.093 0.000 0.440 99 G N -1.337 107.387 108.800 -0.128 0.000 2.453 99 G HA2 -0.099 3.811 3.960 -0.083 0.000 0.215 99 G HA3 -0.099 3.972 3.960 -0.043 -0.137 0.215 99 G C 0.791 175.766 174.900 0.125 0.000 1.147 99 G CA 0.897 45.975 45.100 -0.037 0.000 0.802 99 G HN -0.632 7.583 8.290 -0.124 0.000 0.535 100 R N 1.655 122.196 120.500 0.069 0.000 2.075 100 R HA -0.367 4.110 4.340 0.228 0.000 0.232 100 R C 1.663 178.046 176.300 0.138 0.000 1.126 100 R CA 3.874 60.038 56.100 0.106 0.000 0.963 100 R CB 0.121 30.378 30.300 -0.071 0.000 0.858 100 R HN 0.766 8.911 8.270 0.005 0.127 0.435 101 N N -0.680 118.052 118.700 0.052 0.000 2.166 101 N HA -0.227 4.537 4.740 0.040 0.000 0.186 101 N C 1.630 177.197 175.510 0.096 0.000 1.019 101 N CA 3.150 56.230 53.050 0.049 0.000 0.856 101 N CB -0.505 37.983 38.487 0.001 0.000 0.993 101 N HN -0.193 8.195 8.380 0.013 0.000 0.426 102 W N 0.433 121.721 121.300 -0.019 0.000 2.333 102 W HA -0.354 4.297 4.660 -0.014 0.000 0.316 102 W C 2.194 178.742 176.519 0.049 0.000 1.215 102 W CA 4.155 61.492 57.345 -0.013 0.000 1.278 102 W CB 0.092 29.514 29.460 -0.064 0.000 1.154 102 W HN -0.696 7.532 8.180 0.229 0.089 0.486 103 L N -1.935 119.526 121.223 0.396 0.000 2.056 103 L HA -0.364 4.188 4.340 0.353 0.000 0.207 103 L C 1.660 178.620 176.870 0.151 0.000 1.078 103 L CA 2.961 57.986 54.840 0.308 0.000 0.749 103 L CB -0.308 41.943 42.059 0.320 0.000 0.901 103 L HN -0.184 8.307 8.230 0.435 0.000 0.433 104 H N -3.664 115.441 119.070 0.057 0.000 2.555 104 H HA -0.120 4.458 4.556 0.036 0.000 0.269 104 H C 1.220 176.536 175.328 -0.019 0.000 0.988 104 H CA 2.233 58.294 56.048 0.023 0.000 1.178 104 H CB 0.629 30.403 29.762 0.019 0.000 1.373 104 H HN 0.514 8.944 8.280 0.458 0.125 0.588 105 K N -2.588 117.827 120.400 0.026 0.000 2.493 105 K HA 0.191 4.500 4.320 -0.019 0.000 0.201 105 K C 0.126 176.640 176.600 -0.144 0.000 1.355 105 K CA 0.886 57.140 56.287 -0.055 0.000 0.953 105 K CB 2.085 34.546 32.500 -0.064 0.000 1.316 105 K HN -0.122 7.969 8.250 0.003 0.161 0.522 106 A N -0.447 122.187 122.820 -0.310 0.000 2.259 106 A HA 0.064 4.233 4.320 -0.252 0.000 0.208 106 A C -0.195 177.371 177.584 -0.031 0.000 1.201 106 A CA 0.908 52.723 52.037 -0.370 0.000 0.824 106 A CB -0.319 18.019 19.000 -1.103 0.000 0.838 106 A HN -0.040 7.776 8.150 -0.383 0.105 0.485 107 N N -3.478 115.235 118.700 0.021 0.000 2.417 107 N HA -0.329 4.594 4.740 0.305 0.000 0.187 107 N C 1.043 176.550 175.510 -0.005 0.000 1.027 107 N CA 2.296 55.413 53.050 0.110 0.000 0.891 107 N CB -1.372 37.135 38.487 0.034 0.000 0.956 107 N HN 0.367 8.620 8.380 -0.045 0.100 0.442 108 T N -0.941 113.594 114.554 -0.031 0.000 2.849 108 T HA -0.057 4.249 4.350 -0.072 0.000 0.230 108 T C 0.288 174.921 174.700 -0.111 0.000 1.071 108 T CA 1.905 63.965 62.100 -0.066 0.000 1.559 108 T CB 0.754 69.594 68.868 -0.046 0.000 1.141 108 T HN -0.668 7.495 8.240 -0.028 0.060 0.417 109 E N 1.476 121.638 120.200 -0.063 0.000 3.352 109 E HA 0.184 4.439 4.350 -0.158 0.000 0.254 109 E C -1.996 174.630 176.600 0.043 0.000 1.229 109 E CA -0.566 55.797 56.400 -0.062 0.000 0.949 109 E CB 0.613 30.281 29.700 -0.053 0.000 1.373 109 E HN -0.068 8.269 8.360 -0.037 0.000 0.392 110 S N 1.217 117.022 115.700 0.175 0.000 2.774 110 S HA 0.295 4.846 4.470 0.135 0.000 0.297 110 S C -1.349 173.508 174.600 0.429 0.000 1.143 110 S CA -0.731 57.577 58.200 0.180 0.000 1.090 110 S CB 1.319 64.509 63.200 -0.017 0.000 1.019 110 S HN -0.337 8.148 8.310 0.292 0.000 0.482 111 Q N 3.980 124.039 119.800 0.431 0.000 2.401 111 Q HA 0.176 4.951 4.340 0.725 0.000 0.260 111 Q C -1.610 174.586 176.000 0.327 0.000 1.034 111 Q CA -1.356 54.766 55.803 0.532 0.000 0.737 111 Q CB 0.654 29.659 28.738 0.444 0.000 1.227 111 Q HN 0.109 8.548 8.270 0.281 0.000 0.488 112 S N 3.237 119.164 115.700 0.379 0.000 2.649 112 S HA 0.211 4.754 4.470 0.122 0.000 0.274 112 S C -2.255 172.437 174.600 0.152 0.000 1.176 112 S CA -0.155 58.172 58.200 0.210 0.000 0.988 112 S CB 2.121 65.449 63.200 0.212 0.000 1.071 112 S HN 0.321 9.009 8.310 0.629 0.000 0.478 113 L N 3.973 125.195 121.223 -0.002 0.000 2.949 113 L HA 0.213 4.510 4.340 -0.071 0.000 0.258 113 L C -2.706 174.064 176.870 -0.166 0.000 0.941 113 L CA 0.943 55.698 54.840 -0.143 0.000 1.053 113 L CB 3.265 45.086 42.059 -0.397 0.000 1.550 113 L HN -0.229 8.335 8.230 -0.012 -0.341 0.493 114 I N 5.142 125.645 120.570 -0.112 0.000 2.416 114 I HA 0.185 4.340 4.170 -0.151 -0.076 0.288 114 I C -0.872 175.140 176.117 -0.174 0.000 1.051 114 I CA -0.269 60.961 61.300 -0.116 0.000 1.375 114 I CB 0.330 38.310 38.000 -0.033 0.000 1.407 114 I HN 0.015 8.183 8.210 -0.071 0.000 0.516 115 L N 5.880 126.925 121.223 -0.296 0.000 2.416 115 L HA 0.396 4.739 4.340 -0.231 -0.142 0.263 115 L C -0.946 175.982 176.870 0.097 0.000 1.065 115 L CA -2.250 52.457 54.840 -0.223 0.000 0.798 115 L CB 2.211 43.996 42.059 -0.458 0.000 1.267 115 L HN 0.510 8.349 8.230 -0.459 0.116 0.467 116 Q N -0.852 119.025 119.800 0.128 0.000 2.337 116 Q HA -0.109 4.296 4.340 0.109 0.000 0.270 116 Q C -0.548 175.675 176.000 0.372 0.000 1.002 116 Q CA -0.235 55.664 55.803 0.160 0.000 0.888 116 Q CB 1.407 30.171 28.738 0.042 0.000 1.222 116 Q HN -0.292 8.177 8.270 0.021 -0.186 0.400 117 A N 6.365 129.292 122.820 0.178 0.000 2.407 117 A HA -0.089 3.938 4.320 -0.488 0.000 0.248 117 A C -1.505 175.881 177.584 -0.331 0.000 1.082 117 A CA -0.205 51.731 52.037 -0.168 0.000 0.785 117 A CB 0.506 19.389 19.000 -0.196 0.000 1.020 117 A HN -0.013 8.123 8.150 0.109 0.080 0.489 118 N N 0.398 118.662 118.700 -0.727 0.000 2.530 118 N HA -0.122 4.353 4.740 -0.441 0.000 0.273 118 N C 0.576 175.787 175.510 -0.498 0.000 1.173 118 N CA -0.371 52.272 53.050 -0.679 0.000 0.967 118 N CB 0.473 38.195 38.487 -1.275 0.000 1.109 118 N HN -0.152 7.501 8.380 -1.210 0.000 0.453 119 E N 0.581 120.574 120.200 -0.344 0.000 2.038 119 E HA -0.357 3.875 4.350 -0.196 0.000 0.195 119 E C 0.308 176.769 176.600 -0.231 0.000 1.000 119 E CA 2.501 58.762 56.400 -0.232 0.000 0.803 119 E CB -0.224 29.379 29.700 -0.162 0.000 0.750 119 E HN 0.309 8.481 8.360 -0.314 0.000 0.448 120 E N -0.256 119.790 120.200 -0.256 0.000 1.936 120 E HA 0.015 4.293 4.350 -0.119 0.000 0.267 120 E C -0.560 175.933 176.600 -0.177 0.000 1.076 120 E CA -0.665 55.638 56.400 -0.162 0.000 0.870 120 E CB -1.202 28.448 29.700 -0.083 0.000 1.093 120 E HN -0.008 8.172 8.360 -0.300 0.000 0.411 121 L N 1.896 123.029 121.223 -0.149 0.000 2.477 121 L HA 0.086 4.415 4.340 -0.019 0.000 0.220 121 L C 0.286 177.191 176.870 0.059 0.000 1.106 121 L CA 0.981 55.784 54.840 -0.062 0.000 0.851 121 L CB 0.766 42.742 42.059 -0.137 0.000 0.994 121 L HN 0.147 8.293 8.230 -0.141 0.000 0.462 122 C N -5.858 113.452 119.300 0.016 0.000 3.319 122 C HA 0.374 4.854 4.460 0.034 0.000 0.258 122 C C -1.084 173.910 174.990 0.006 0.000 1.068 122 C CA -3.316 55.713 59.018 0.018 0.000 1.193 122 C CB 1.138 28.878 27.740 0.001 0.000 1.770 122 C HN -0.571 7.649 8.230 -0.016 0.000 0.604 123 P HA -0.057 4.360 4.420 -0.004 0.000 0.247 123 P C -0.639 176.662 177.300 0.002 0.000 1.225 123 P CA 0.930 64.033 63.100 0.005 0.000 0.768 123 P CB -0.066 31.643 31.700 0.014 0.000 1.020 124 K N -4.072 116.328 120.400 -0.000 0.000 2.374 124 K HA 0.043 4.361 4.320 -0.004 0.000 0.196 124 K C 0.842 177.438 176.600 -0.006 0.000 1.023 124 K CA -0.873 55.411 56.287 -0.004 0.000 1.103 124 K CB -0.864 31.631 32.500 -0.008 0.000 0.848 124 K HN -0.111 8.034 8.250 0.001 0.106 0.528 125 K N 1.164 121.560 120.400 -0.006 0.000 2.790 125 K HA 0.033 4.349 4.320 -0.007 0.000 0.229 125 K C -0.792 175.804 176.600 -0.007 0.000 1.040 125 K CA -1.107 55.175 56.287 -0.008 0.000 1.211 125 K CB -1.704 30.791 32.500 -0.009 0.000 1.002 125 K HN -0.590 7.602 8.250 -0.006 0.055 0.479 126 L N 1.206 122.425 121.223 -0.006 0.000 2.466 126 L HA 0.037 4.373 4.340 -0.007 0.000 0.248 126 L C -0.508 176.359 176.870 -0.005 0.000 1.240 126 L CA -0.559 54.278 54.840 -0.006 0.000 1.180 126 L CB -2.033 40.023 42.059 -0.005 0.000 1.413 126 L HN -0.798 7.302 8.230 -0.006 0.126 0.406 127 L N -0.427 120.792 121.223 -0.006 0.000 2.436 127 L HA 0.217 4.554 4.340 -0.005 0.000 0.265 127 L C 0.241 177.108 176.870 -0.005 0.000 1.168 127 L CA -0.470 54.367 54.840 -0.005 0.000 0.815 127 L CB 0.357 42.413 42.059 -0.006 0.000 1.109 127 L HN -0.667 7.512 8.230 -0.006 0.047 0.462 128 L N 1.057 122.277 121.223 -0.004 0.000 2.261 128 L HA 0.303 4.640 4.340 -0.004 0.000 0.289 128 L C -1.363 175.505 176.870 -0.004 0.000 1.059 128 L CA -2.632 52.206 54.840 -0.004 0.000 0.816 128 L CB -0.206 41.851 42.059 -0.003 0.000 1.191 128 L HN 0.032 8.260 8.230 -0.004 0.000 0.431 129 P HA -0.065 4.352 4.420 -0.005 0.000 0.263 129 P C -1.118 176.179 177.300 -0.004 0.000 1.175 129 P CA -0.132 62.966 63.100 -0.005 0.000 0.761 129 P CB 0.424 32.121 31.700 -0.005 0.000 0.794 130 S N 2.464 118.161 115.700 -0.004 0.000 2.603 130 S HA -0.057 4.410 4.470 -0.004 0.000 0.268 130 S C -0.016 174.582 174.600 -0.004 0.000 1.317 130 S CA -0.193 58.005 58.200 -0.004 0.000 1.012 130 S CB 0.974 64.171 63.200 -0.005 0.000 0.926 130 S HN -0.112 8.195 8.310 -0.005 0.000 0.539 131 S N 2.566 118.264 115.700 -0.004 0.000 2.430 131 S HA -0.018 4.450 4.470 -0.004 0.000 0.282 131 S C -0.583 174.014 174.600 -0.006 0.000 1.186 131 S CA 0.281 58.479 58.200 -0.005 0.000 1.060 131 S CB -0.080 63.117 63.200 -0.004 0.000 0.966 131 S HN 0.134 8.442 8.310 -0.004 0.000 0.501 132 K N 6.591 126.987 120.400 -0.006 0.000 2.174 132 K HA 0.121 4.437 4.320 -0.007 0.000 0.275 132 K C -0.041 176.555 176.600 -0.007 0.000 1.015 132 K CA -0.373 55.910 56.287 -0.006 0.000 0.933 132 K CB 0.446 32.942 32.500 -0.006 0.000 1.025 132 K HN 0.078 8.325 8.250 -0.005 0.000 0.463 133 T N 2.957 117.506 114.554 -0.009 0.000 2.780 133 T HA -0.003 4.341 4.350 -0.010 0.000 0.294 133 T C -0.350 174.344 174.700 -0.010 0.000 0.949 133 T CA 0.098 62.191 62.100 -0.010 0.000 1.074 133 T CB 0.615 69.475 68.868 -0.013 0.000 0.910 133 T HN 0.084 8.318 8.240 -0.009 0.000 0.501 134 V N 6.341 126.249 119.914 -0.009 0.000 2.530 134 V HA 0.002 4.117 4.120 -0.008 0.000 0.282 134 V C 0.734 176.822 176.094 -0.010 0.000 1.048 134 V CA -0.163 62.132 62.300 -0.009 0.000 0.997 134 V CB 0.781 32.599 31.823 -0.007 0.000 0.987 134 V HN 0.265 8.449 8.190 -0.009 0.000 0.477 135 S N 7.067 122.761 115.700 -0.009 0.000 2.382 135 S HA -0.195 4.268 4.470 -0.013 0.000 0.228 135 S C 0.604 175.198 174.600 -0.009 0.000 1.027 135 S CA 1.643 59.837 58.200 -0.010 0.000 0.991 135 S CB 0.233 63.428 63.200 -0.008 0.000 0.823 135 S HN 0.266 8.571 8.310 -0.008 0.000 0.469 136 S N 0.145 115.841 115.700 -0.007 0.000 2.598 136 S HA -0.203 4.264 4.470 -0.004 0.000 0.256 136 S C 1.484 176.081 174.600 -0.006 0.000 1.350 136 S CA 1.335 59.532 58.200 -0.005 0.000 0.984 136 S CB 0.335 63.533 63.200 -0.003 0.000 0.930 136 S HN -0.545 7.748 8.310 -0.006 0.013 0.577 137 G N 0.948 109.746 108.800 -0.003 0.000 2.176 137 G HA2 -0.294 3.666 3.960 0.001 0.000 0.253 137 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.253 137 G C -0.954 173.943 174.900 -0.004 0.000 0.979 137 G CA 0.183 45.282 45.100 -0.003 0.000 0.641 137 G HN 0.374 8.664 8.290 -0.001 0.000 0.530 138 T N 0.222 114.773 114.554 -0.005 0.000 2.888 138 T HA -0.136 4.201 4.350 -0.021 0.000 0.301 138 T C -0.423 174.283 174.700 0.009 0.000 1.001 138 T CA 1.589 63.684 62.100 -0.008 0.000 1.147 138 T CB 0.453 69.317 68.868 -0.007 0.000 0.931 138 T HN -0.303 7.875 8.240 -0.004 0.060 0.541 139 K N 6.449 126.857 120.400 0.014 0.000 2.636 139 K HA 0.036 4.394 4.320 0.065 0.000 0.286 139 K C -0.914 175.736 176.600 0.083 0.000 1.100 139 K CA 0.489 56.810 56.287 0.057 0.000 0.991 139 K CB 1.068 33.606 32.500 0.063 0.000 1.323 139 K HN 0.077 8.321 8.250 -0.011 0.000 0.478 140 E N 4.466 124.727 120.200 0.102 0.000 2.569 140 E HA 0.135 4.587 4.350 0.169 0.000 0.205 140 E C -0.814 175.898 176.600 0.186 0.000 1.006 140 E CA -0.628 55.854 56.400 0.137 0.000 0.985 140 E CB 0.626 30.362 29.700 0.061 0.000 1.060 140 E HN 0.389 8.804 8.360 0.091 0.000 0.460 141 H N 0.273 119.405 119.070 0.103 0.000 2.290 141 H HA -0.229 4.361 4.556 0.056 0.000 0.298 141 H C 0.418 175.790 175.328 0.073 0.000 1.087 141 H CA 2.906 58.997 56.048 0.072 0.000 1.291 141 H CB 0.622 30.414 29.762 0.050 0.000 1.369 141 H HN -0.101 8.267 8.280 0.270 0.074 0.492 142 C N -2.914 116.563 119.300 0.296 0.000 2.440 142 C HA -0.153 4.389 4.460 0.136 0.000 0.278 142 C C -0.016 174.952 174.990 -0.037 0.000 1.295 142 C CA 1.126 60.216 59.018 0.120 0.000 1.738 142 C CB -0.114 27.657 27.740 0.052 0.000 1.987 142 C HN 0.003 8.443 8.230 0.350 0.000 0.492 143 Y N -1.944 118.368 120.300 0.020 0.000 2.230 143 Y HA -0.113 4.437 4.550 0.001 0.000 0.354 143 Y C -0.584 175.300 175.900 -0.027 0.000 1.343 143 Y CA 0.735 58.834 58.100 -0.001 0.000 1.693 143 Y CB 0.562 39.025 38.460 0.006 0.000 1.553 143 Y HN -0.458 8.115 8.280 0.489 0.000 0.599 144 N N 0.000 118.794 118.700 0.156 0.000 1.763 144 N HA 0.000 4.751 4.740 0.018 0.000 0.220 144 N CA 0.000 53.085 53.050 0.059 0.000 0.885 144 N CB 0.000 38.522 38.487 0.058 0.000 1.341 144 N HN 0.000 8.516 8.380 0.226 0.000 0.667