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 1k3j_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R 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 14 A HA 0.000 4.346 4.320 0.043 0.000 0.244 14 A C 0.000 177.555 177.584 -0.049 0.000 1.274 14 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 14 A CB 0.000 19.068 19.000 0.114 0.000 0.831 15 T N 1.208 115.782 114.554 0.034 0.000 3.321 15 T HA -0.040 4.318 4.350 0.013 0.000 0.251 15 T C 1.279 176.044 174.700 0.109 0.000 0.999 15 T CA -0.048 62.077 62.100 0.043 0.000 1.186 15 T CB 0.828 69.704 68.868 0.013 0.000 1.163 15 T HN -0.118 8.154 8.240 0.053 0.000 0.399 16 Q N 1.253 121.107 119.800 0.090 0.000 2.046 16 Q HA -0.222 4.175 4.340 0.095 0.000 0.200 16 Q C 2.502 178.574 176.000 0.120 0.000 0.975 16 Q CA 3.438 59.298 55.803 0.094 0.000 0.836 16 Q CB -0.075 28.702 28.738 0.065 0.000 0.896 16 Q HN 0.273 8.584 8.270 0.067 0.000 0.428 17 R N -0.207 120.368 120.500 0.126 0.000 2.073 17 R HA -0.271 4.118 4.340 0.082 0.000 0.234 17 R C 2.528 178.923 176.300 0.158 0.000 1.134 17 R CA 3.446 59.620 56.100 0.123 0.000 0.952 17 R CB -0.563 29.809 30.300 0.120 0.000 0.850 17 R HN 0.167 8.506 8.270 0.115 0.000 0.433 18 F N -1.293 118.677 119.950 0.034 0.000 2.161 18 F HA -0.143 4.648 4.527 0.033 -0.244 0.300 18 F C 2.329 178.160 175.800 0.051 0.000 1.089 18 F CA 2.969 60.990 58.000 0.035 0.000 1.282 18 F CB -0.221 38.794 39.000 0.025 0.000 1.010 18 F HN -0.197 8.332 8.300 0.381 0.000 0.485 19 L N -1.678 119.678 121.223 0.222 0.000 2.131 19 L HA -0.332 4.096 4.340 0.147 0.000 0.210 19 L C 1.480 178.457 176.870 0.179 0.000 1.092 19 L CA 3.125 58.064 54.840 0.164 0.000 0.759 19 L CB -0.136 42.014 42.059 0.151 0.000 0.903 19 L HN -0.542 7.730 8.230 0.238 0.101 0.435 20 I N -2.882 117.786 120.570 0.164 0.000 2.353 20 I HA -0.556 3.826 4.170 0.354 0.000 0.248 20 I C 1.666 177.857 176.117 0.124 0.000 1.119 20 I CA 3.209 64.616 61.300 0.178 0.000 1.417 20 I CB -0.573 37.461 38.000 0.058 0.000 1.078 20 I HN -0.596 7.555 8.210 0.134 0.139 0.421 21 E N 0.175 120.376 120.200 0.001 0.000 2.085 21 E HA -0.412 3.902 4.350 -0.060 0.000 0.194 21 E C 2.601 179.183 176.600 -0.029 0.000 0.994 21 E CA 3.344 59.695 56.400 -0.083 0.000 0.801 21 E CB -0.551 28.971 29.700 -0.296 0.000 0.743 21 E HN -0.566 7.683 8.360 -0.022 0.097 0.453 22 K N -2.338 118.055 120.400 -0.012 0.000 2.283 22 K HA -0.216 4.088 4.320 -0.027 0.000 0.202 22 K C 1.581 178.199 176.600 0.030 0.000 1.048 22 K CA 2.425 58.709 56.287 -0.006 0.000 0.948 22 K CB -0.103 32.390 32.500 -0.012 0.000 0.742 22 K HN -0.788 7.454 8.250 -0.012 0.000 0.458 23 F N -1.464 118.470 119.950 -0.027 0.000 2.095 23 F HA -0.316 4.206 4.527 -0.008 0.000 0.298 23 F C 1.270 177.058 175.800 -0.019 0.000 1.104 23 F CA 3.050 61.040 58.000 -0.016 0.000 1.232 23 F CB 0.036 39.027 39.000 -0.014 0.000 0.987 23 F HN -0.859 7.413 8.300 0.235 0.169 0.475 24 S N -3.310 112.520 115.700 0.217 0.000 2.377 24 S HA -0.162 4.392 4.470 0.139 0.000 0.223 24 S C 0.898 175.532 174.600 0.057 0.000 1.030 24 S CA 1.549 59.818 58.200 0.114 0.000 0.970 24 S CB 0.551 63.783 63.200 0.054 0.000 0.830 24 S HN -0.707 7.719 8.310 0.193 0.000 0.473 25 Q N 1.592 121.409 119.800 0.029 0.000 2.566 25 Q HA 0.039 4.381 4.340 0.003 0.000 0.221 25 Q C -1.592 174.404 176.000 -0.007 0.000 1.195 25 Q CA -0.782 55.022 55.803 0.001 0.000 0.967 25 Q CB 0.011 28.738 28.738 -0.018 0.000 1.337 25 Q HN -0.755 7.535 8.270 0.033 0.000 0.553 26 E N 4.158 124.355 120.200 -0.005 0.000 2.229 26 E HA 0.077 4.406 4.350 -0.035 0.000 0.283 26 E C -0.354 176.236 176.600 -0.016 0.000 1.030 26 E CA -0.814 55.574 56.400 -0.020 0.000 0.836 26 E CB 1.247 30.936 29.700 -0.018 0.000 1.068 26 E HN -0.266 8.097 8.360 0.005 0.000 0.401 27 Q N 3.458 123.247 119.800 -0.019 0.000 2.263 27 Q HA -0.119 4.213 4.340 -0.013 0.000 0.270 27 Q C -0.546 175.450 176.000 -0.007 0.000 1.104 27 Q CA -0.058 55.738 55.803 -0.012 0.000 0.909 27 Q CB -0.045 28.688 28.738 -0.009 0.000 1.214 27 Q HN 0.276 8.531 8.270 -0.025 0.000 0.400 28 I N 3.875 124.439 120.570 -0.010 0.000 2.474 28 I HA 0.021 4.192 4.170 0.001 0.000 0.287 28 I C 0.713 176.832 176.117 0.003 0.000 1.048 28 I CA -0.637 60.659 61.300 -0.007 0.000 1.383 28 I CB -0.270 37.717 38.000 -0.022 0.000 1.412 28 I HN 0.123 8.324 8.210 -0.016 0.000 0.531 29 G N 6.145 114.957 108.800 0.022 0.000 2.247 29 G HA2 -0.187 3.810 3.960 0.062 0.000 0.111 29 G HA3 -0.187 3.797 3.960 0.040 0.000 0.111 29 G C -0.201 174.742 174.900 0.071 0.000 1.045 29 G CA -0.366 44.763 45.100 0.049 0.000 0.715 29 G HN 0.339 8.643 8.290 0.023 0.000 0.485 30 E N -0.422 119.819 120.200 0.068 0.000 2.112 30 E HA -0.137 4.247 4.350 0.057 0.000 0.190 30 E C -0.648 176.025 176.600 0.121 0.000 0.979 30 E CA 1.148 57.592 56.400 0.073 0.000 0.814 30 E CB 0.443 30.175 29.700 0.052 0.000 0.762 30 E HN 0.408 8.801 8.360 0.056 0.000 0.460 31 N N -6.232 112.569 118.700 0.169 0.000 2.537 31 N HA 0.007 4.986 4.740 0.400 0.000 0.239 31 N C -2.275 173.384 175.510 0.248 0.000 1.402 31 N CA -0.417 52.809 53.050 0.293 0.000 1.311 31 N CB -0.194 38.432 38.487 0.233 0.000 1.386 31 N HN -0.332 8.127 8.380 0.132 0.000 0.561 32 I N -1.883 118.770 120.570 0.138 0.000 2.496 32 I HA -0.099 4.124 4.170 -0.063 -0.091 0.285 32 I C -0.298 175.569 176.117 -0.416 0.000 1.080 32 I CA -0.781 60.482 61.300 -0.062 0.000 1.404 32 I CB -0.635 37.351 38.000 -0.024 0.000 1.403 32 I HN -0.420 7.893 8.210 0.172 0.000 0.539 33 V N 4.204 123.757 119.914 -0.601 0.000 2.391 33 V HA -0.045 3.053 4.120 -1.704 0.000 0.237 33 V C -0.361 175.463 176.094 -0.449 0.000 1.046 33 V CA 2.587 64.355 62.300 -0.886 0.000 1.053 33 V CB 0.967 32.416 31.823 -0.623 0.000 0.704 33 V HN 0.833 8.664 8.190 -0.384 0.128 0.475 34 C N -6.696 112.375 119.300 -0.381 0.000 3.241 34 C HA 0.607 5.098 4.460 -0.131 -0.109 0.312 34 C C -2.211 172.670 174.990 -0.182 0.000 1.350 34 C CA -2.989 55.889 59.018 -0.232 0.000 1.415 34 C CB 4.130 31.726 27.740 -0.240 0.000 1.770 34 C HN -0.391 7.553 8.230 -0.477 0.000 0.466 35 R N 0.644 121.115 120.500 -0.049 0.000 2.599 35 R HA 0.430 4.841 4.340 -0.029 -0.089 0.295 35 R C -1.815 174.514 176.300 0.049 0.000 0.963 35 R CA -1.619 54.487 56.100 0.010 0.000 0.883 35 R CB 4.068 34.401 30.300 0.056 0.000 1.171 35 R HN 0.984 9.134 8.270 0.011 0.127 0.450 36 V N 6.331 126.288 119.914 0.072 0.000 2.370 36 V HA 0.774 5.103 4.120 0.012 -0.202 0.283 36 V C -1.467 174.713 176.094 0.144 0.000 1.023 36 V CA -0.592 61.749 62.300 0.069 0.000 0.857 36 V CB 1.063 32.900 31.823 0.023 0.000 0.985 36 V HN 0.603 8.849 8.190 0.093 0.000 0.443 37 I N 6.293 126.929 120.570 0.111 0.000 2.447 37 I HA 0.339 4.604 4.170 0.158 0.000 0.287 37 I C -1.590 174.586 176.117 0.097 0.000 1.023 37 I CA -1.401 59.977 61.300 0.129 0.000 1.083 37 I CB 3.346 41.430 38.000 0.140 0.000 1.245 37 I HN 1.265 9.386 8.210 0.062 0.126 0.434 38 C N 8.625 128.001 119.300 0.127 0.000 2.442 38 C HA 0.220 4.845 4.460 0.072 -0.122 0.362 38 C C 0.969 175.994 174.990 0.058 0.000 1.242 38 C CA -1.184 57.892 59.018 0.097 0.000 1.741 38 C CB -0.447 27.374 27.740 0.135 0.000 2.378 38 C HN 0.967 9.293 8.230 0.160 0.000 0.549 39 T N 6.437 121.008 114.554 0.028 0.000 3.043 39 T HA -0.107 4.259 4.350 0.027 0.000 0.263 39 T C 0.930 175.635 174.700 0.009 0.000 1.094 39 T CA 2.461 64.571 62.100 0.016 0.000 1.127 39 T CB 0.101 68.967 68.868 -0.003 0.000 0.905 39 T HN 0.478 8.727 8.240 0.014 0.000 0.490 40 T N -1.249 113.309 114.554 0.006 0.000 3.160 40 T HA -0.063 4.282 4.350 -0.007 0.000 0.257 40 T C 0.599 175.304 174.700 0.009 0.000 1.147 40 T CA -0.244 61.856 62.100 -0.000 0.000 1.064 40 T CB -0.189 68.672 68.868 -0.010 0.000 0.949 40 T HN -0.514 7.701 8.240 0.009 0.031 0.526 41 G N 2.990 111.804 108.800 0.022 0.000 2.415 41 G HA2 -0.314 3.665 3.960 0.032 0.000 0.283 41 G HA3 -0.314 3.656 3.960 0.016 0.000 0.283 41 G C -0.863 174.051 174.900 0.022 0.000 1.014 41 G CA 0.487 45.601 45.100 0.024 0.000 1.323 41 G HN -0.471 7.758 8.290 0.029 0.079 0.502 42 Q N -0.762 119.059 119.800 0.036 0.000 2.451 42 Q HA 0.119 4.468 4.340 0.016 0.000 0.216 42 Q C -0.338 175.683 176.000 0.036 0.000 0.746 42 Q CA 0.072 55.892 55.803 0.030 0.000 0.940 42 Q CB 2.912 31.669 28.738 0.030 0.000 1.311 42 Q HN -0.046 8.255 8.270 0.052 0.000 0.481 43 I N 1.234 121.849 120.570 0.074 0.000 2.530 43 I HA 0.339 4.518 4.170 0.015 0.000 0.297 43 I C -2.640 173.527 176.117 0.083 0.000 1.011 43 I CA -3.273 58.071 61.300 0.074 0.000 1.107 43 I CB 1.186 39.290 38.000 0.174 0.000 1.285 43 I HN -0.878 7.390 8.210 0.096 0.000 0.436 44 P HA 0.116 4.566 4.420 0.049 0.000 0.275 44 P C -0.695 176.660 177.300 0.091 0.000 1.227 44 P CA -0.521 62.602 63.100 0.039 0.000 0.781 44 P CB 0.459 32.158 31.700 -0.001 0.000 0.906 45 I N 1.316 121.951 120.570 0.107 0.000 2.775 45 I HA -0.132 4.314 4.170 0.215 -0.147 0.290 45 I C 0.327 176.529 176.117 0.142 0.000 1.203 45 I CA 1.304 62.692 61.300 0.147 0.000 1.433 45 I CB 0.100 38.159 38.000 0.099 0.000 1.354 45 I HN 0.082 8.340 8.210 0.080 0.000 0.579 46 R N 6.917 127.554 120.500 0.229 0.000 2.867 46 R HA 0.342 4.749 4.340 0.111 0.000 0.268 46 R C -2.225 174.159 176.300 0.140 0.000 1.014 46 R CA -1.425 54.792 56.100 0.195 0.000 0.946 46 R CB 4.497 34.978 30.300 0.303 0.000 1.208 46 R HN 0.249 8.700 8.270 0.302 0.000 0.477 47 D N 1.366 121.811 120.400 0.075 0.000 2.481 47 D HA 0.259 4.892 4.640 -0.011 0.000 0.246 47 D C -0.911 175.364 176.300 -0.042 0.000 1.109 47 D CA -0.466 53.538 54.000 0.006 0.000 0.845 47 D CB 1.450 42.253 40.800 0.005 0.000 1.160 47 D HN 0.151 8.567 8.370 0.078 0.000 0.534 48 L N 4.514 125.601 121.223 -0.226 0.000 2.331 48 L HA 0.204 4.390 4.340 -0.256 0.000 0.278 48 L C -0.848 175.880 176.870 -0.237 0.000 1.106 48 L CA 0.032 54.559 54.840 -0.522 0.000 0.824 48 L CB 0.974 42.171 42.059 -1.436 0.000 1.142 48 L HN 0.869 8.869 8.230 -0.231 0.091 0.443 49 S N 2.724 118.575 115.700 0.251 0.000 2.595 49 S HA 0.260 4.855 4.470 -0.036 -0.146 0.281 49 S C -2.090 172.773 174.600 0.438 0.000 1.117 49 S CA -1.292 57.038 58.200 0.215 0.000 0.873 49 S CB 3.305 66.594 63.200 0.148 0.000 1.108 49 S HN 0.069 8.764 8.310 0.643 0.000 0.477 50 A N -0.602 122.369 122.820 0.250 0.000 2.486 50 A HA 0.258 4.708 4.320 0.218 0.000 0.300 50 A C -2.665 175.118 177.584 0.331 0.000 1.048 50 A CA -0.851 51.354 52.037 0.281 0.000 0.696 50 A CB 3.230 22.420 19.000 0.318 0.000 1.278 50 A HN 0.552 8.766 8.150 0.107 0.000 0.405 51 D N 1.095 121.626 120.400 0.218 0.000 2.345 51 D HA 0.107 4.866 4.640 0.197 0.000 0.247 51 D C 1.015 177.418 176.300 0.171 0.000 1.108 51 D CA 0.474 54.581 54.000 0.178 0.000 0.894 51 D CB 1.197 42.057 40.800 0.099 0.000 1.203 51 D HN 0.034 8.498 8.370 0.156 0.000 0.430 52 I N 2.858 123.495 120.570 0.111 0.000 2.179 52 I HA -0.484 3.694 4.170 0.012 0.000 0.242 52 I C 1.295 177.427 176.117 0.025 0.000 1.088 52 I CA 4.125 65.438 61.300 0.023 0.000 1.357 52 I CB 0.038 38.006 38.000 -0.053 0.000 1.051 52 I HN 0.248 8.521 8.210 0.105 0.000 0.409 53 S N 0.091 115.807 115.700 0.028 0.000 2.370 53 S HA -0.327 4.149 4.470 0.009 0.000 0.226 53 S C 1.477 176.093 174.600 0.027 0.000 1.033 53 S CA 3.043 61.255 58.200 0.020 0.000 1.011 53 S CB -0.893 62.318 63.200 0.018 0.000 0.852 53 S HN 0.053 8.383 8.310 0.033 0.000 0.457 54 Q N 0.426 120.251 119.800 0.041 0.000 2.119 54 Q HA -0.196 4.161 4.340 0.027 0.000 0.201 54 Q C 2.502 178.531 176.000 0.049 0.000 0.972 54 Q CA 2.687 58.514 55.803 0.040 0.000 0.847 54 Q CB -0.199 28.564 28.738 0.043 0.000 0.903 54 Q HN 0.123 8.415 8.270 0.052 0.010 0.433 55 V N 0.818 120.775 119.914 0.072 0.000 2.358 55 V HA -0.393 3.779 4.120 0.088 0.000 0.246 55 V C 1.846 177.968 176.094 0.047 0.000 1.047 55 V CA 3.491 65.840 62.300 0.081 0.000 1.035 55 V CB -0.561 31.335 31.823 0.122 0.000 0.658 55 V HN -0.524 7.621 8.190 0.083 0.094 0.452 56 L N -2.864 118.375 121.223 0.027 0.000 2.109 56 L HA -0.326 4.022 4.340 0.012 0.000 0.207 56 L C 1.698 178.577 176.870 0.014 0.000 1.086 56 L CA 2.867 57.715 54.840 0.013 0.000 0.760 56 L CB -0.151 41.908 42.059 -0.000 0.000 0.910 56 L HN 0.096 8.341 8.230 0.026 0.000 0.437 57 K N -3.034 117.376 120.400 0.016 0.000 2.062 57 K HA -0.192 4.134 4.320 0.010 0.000 0.205 57 K C 0.778 177.387 176.600 0.015 0.000 1.051 57 K CA 1.585 57.880 56.287 0.013 0.000 0.941 57 K CB 0.488 32.995 32.500 0.012 0.000 0.719 57 K HN -0.380 7.776 8.250 0.019 0.105 0.440 58 E N 0.576 120.789 120.200 0.020 0.000 2.159 58 E HA -0.111 4.247 4.350 0.015 0.000 0.272 58 E C -0.361 176.252 176.600 0.022 0.000 1.138 58 E CA 0.291 56.703 56.400 0.021 0.000 0.915 58 E CB -0.228 29.487 29.700 0.026 0.000 1.028 58 E HN -0.213 8.049 8.360 0.025 0.112 0.423 59 K N 2.515 122.925 120.400 0.017 0.000 2.684 59 K HA 0.128 4.460 4.320 0.019 0.000 0.215 59 K C -0.423 176.187 176.600 0.017 0.000 1.073 59 K CA -0.163 56.134 56.287 0.017 0.000 1.197 59 K CB -0.338 32.169 32.500 0.012 0.000 0.955 59 K HN 0.263 8.521 8.250 0.014 0.000 0.473 60 R N 0.175 120.687 120.500 0.019 0.000 2.719 60 R HA 0.227 4.576 4.340 0.016 0.000 0.233 60 R C 1.191 177.506 176.300 0.025 0.000 1.257 60 R CA -0.870 55.241 56.100 0.019 0.000 1.109 60 R CB 1.320 31.629 30.300 0.015 0.000 1.447 60 R HN -0.402 7.781 8.270 0.022 0.099 0.537 61 S N 0.625 116.339 115.700 0.023 0.000 2.345 61 S HA -0.195 4.292 4.470 0.029 0.000 0.220 61 S C -0.206 174.417 174.600 0.039 0.000 1.031 61 S CA 2.930 61.147 58.200 0.029 0.000 0.996 61 S CB -0.397 62.817 63.200 0.024 0.000 0.882 61 S HN 0.340 8.661 8.310 0.019 0.000 0.445 62 I N -1.528 119.063 120.570 0.036 0.000 2.797 62 I HA 0.032 4.238 4.170 0.061 0.000 0.307 62 I C -1.308 174.831 176.117 0.037 0.000 1.033 62 I CA -1.289 60.038 61.300 0.045 0.000 1.071 62 I CB 1.795 39.820 38.000 0.041 0.000 1.255 62 I HN -0.594 7.633 8.210 0.028 0.000 0.445 63 K N 1.460 121.887 120.400 0.044 0.000 2.448 63 K HA 0.207 4.836 4.320 0.017 -0.299 0.220 63 K C -0.050 176.538 176.600 -0.021 0.000 1.259 63 K CA 0.251 56.555 56.287 0.028 0.000 0.810 63 K CB 2.570 35.109 32.500 0.065 0.000 1.540 63 K HN 0.344 8.633 8.250 0.065 0.000 0.434 64 K N -0.035 120.345 120.400 -0.033 0.000 2.397 64 K HA 0.217 4.397 4.320 -0.234 0.000 0.253 64 K C -2.165 174.274 176.600 -0.268 0.000 0.932 64 K CA -0.889 55.264 56.287 -0.224 0.000 0.795 64 K CB 2.417 34.723 32.500 -0.324 0.000 1.159 64 K HN -0.599 7.678 8.250 0.045 0.000 0.424 65 V N 3.899 123.607 119.914 -0.343 0.000 2.656 65 V HA 0.640 5.064 4.120 0.199 -0.184 0.307 65 V C -0.852 175.120 176.094 -0.202 0.000 1.051 65 V CA -1.945 60.301 62.300 -0.089 0.000 0.893 65 V CB 2.655 34.501 31.823 0.038 0.000 0.999 65 V HN 0.187 8.163 8.190 -0.356 0.000 0.426 66 W N 5.556 126.938 121.300 0.137 0.000 2.469 66 W HA 0.199 5.030 4.660 0.017 -0.161 0.320 66 W C -1.135 175.516 176.519 0.220 0.000 1.086 66 W CA -1.723 55.701 57.345 0.130 0.000 1.211 66 W CB 3.579 33.158 29.460 0.198 0.000 1.298 66 W HN 1.328 9.930 8.180 0.906 0.122 0.525 67 T N 3.794 118.479 114.554 0.217 0.000 2.797 67 T HA 0.455 5.137 4.350 0.358 -0.117 0.279 67 T C -1.298 173.428 174.700 0.044 0.000 0.991 67 T CA -0.233 61.990 62.100 0.204 0.000 0.979 67 T CB 1.098 70.014 68.868 0.080 0.000 0.943 67 T HN 0.796 9.452 8.240 0.063 -0.379 0.444 68 F N 4.018 123.808 119.950 -0.267 0.000 2.522 68 F HA 0.475 5.104 4.527 -0.075 -0.147 0.324 68 F C -0.014 175.577 175.800 -0.349 0.000 1.077 68 F CA -2.503 55.222 58.000 -0.459 0.000 0.944 68 F CB 3.473 41.566 39.000 -1.512 0.000 1.175 68 F HN 1.189 9.529 8.300 0.268 0.121 0.468 69 G N -0.302 108.547 108.800 0.082 0.000 2.333 69 G HA2 0.017 4.100 3.960 0.205 0.000 0.288 69 G HA3 0.017 4.276 3.960 0.139 -0.216 0.288 69 G C -1.539 173.455 174.900 0.157 0.000 1.286 69 G CA 0.713 45.902 45.100 0.148 0.000 0.865 69 G HN 0.159 8.547 8.290 0.163 0.000 0.506 70 R N -0.484 120.100 120.500 0.140 0.000 2.323 70 R HA -0.156 4.205 4.340 0.035 0.000 0.198 70 R C -0.138 176.258 176.300 0.161 0.000 0.988 70 R CA 0.282 56.441 56.100 0.100 0.000 1.041 70 R CB 0.579 30.927 30.300 0.079 0.000 0.926 70 R HN -0.103 8.095 8.270 0.152 0.163 0.476 71 N N -0.572 118.226 118.700 0.165 0.000 2.458 71 N HA 0.177 4.989 4.740 0.120 0.000 0.270 71 N C -1.233 174.355 175.510 0.131 0.000 1.102 71 N CA -1.466 51.662 53.050 0.130 0.000 0.967 71 N CB 1.329 39.857 38.487 0.067 0.000 1.078 71 N HN -0.283 8.021 8.380 0.143 0.162 0.471 72 P HA -0.032 3.708 4.420 -1.134 0.000 0.230 72 P C -1.040 176.105 177.300 -0.259 0.000 1.158 72 P CA 1.067 63.925 63.100 -0.403 0.000 0.769 72 P CB 0.318 31.847 31.700 -0.285 0.000 0.807 73 A N -2.860 119.893 122.820 -0.112 0.000 1.903 73 A HA -0.035 4.221 4.320 -0.105 0.000 0.213 73 A C -0.103 177.433 177.584 -0.079 0.000 1.185 73 A CA 0.573 52.557 52.037 -0.088 0.000 0.628 73 A CB -0.582 18.388 19.000 -0.050 0.000 0.830 73 A HN -0.234 7.808 8.150 -0.059 0.072 0.446 74 C N -1.633 117.640 119.300 -0.045 0.000 2.348 74 C HA -0.245 4.196 4.460 -0.032 0.000 0.391 74 C C 0.679 175.620 174.990 -0.081 0.000 1.463 74 C CA 1.876 60.871 59.018 -0.037 0.000 1.550 74 C CB 0.987 28.735 27.740 0.013 0.000 2.539 74 C HN -0.176 7.958 8.230 -0.020 0.084 0.588 75 D N 1.358 121.695 120.400 -0.104 0.000 2.311 75 D HA -0.290 4.307 4.640 -0.072 0.000 0.212 75 D C -1.006 175.205 176.300 -0.150 0.000 0.972 75 D CA 2.906 56.846 54.000 -0.100 0.000 0.887 75 D CB 0.382 41.168 40.800 -0.024 0.000 0.915 75 D HN -0.278 8.040 8.370 -0.086 0.000 0.497 76 Y N -2.258 117.788 120.300 -0.423 0.000 2.338 76 Y HA 0.160 4.565 4.550 -0.241 0.000 0.333 76 Y C -2.448 173.423 175.900 -0.049 0.000 0.968 76 Y CA -1.497 56.385 58.100 -0.362 0.000 1.123 76 Y CB 2.997 40.967 38.460 -0.817 0.000 1.165 76 Y HN -0.375 7.731 8.280 -0.193 0.058 0.452 77 H N 8.870 127.721 119.070 -0.366 0.000 2.690 77 H HA 0.195 4.820 4.556 -0.084 -0.119 0.289 77 H C -1.049 174.179 175.328 -0.167 0.000 1.089 77 H CA -0.560 55.371 56.048 -0.195 0.000 1.299 77 H CB 0.450 30.108 29.762 -0.174 0.000 1.405 77 H HN 0.357 8.395 8.280 -0.403 0.000 0.463 78 L N 5.779 126.980 121.223 -0.038 0.000 1.960 78 L HA -0.159 4.260 4.340 0.131 0.000 0.209 78 L C -0.695 176.087 176.870 -0.147 0.000 1.090 78 L CA 2.171 57.024 54.840 0.021 0.000 0.759 78 L CB 0.555 42.693 42.059 0.131 0.000 0.892 78 L HN 0.192 8.452 8.230 0.050 0.000 0.436 79 G N -5.588 103.083 108.800 -0.216 0.000 2.445 79 G HA2 -0.102 3.656 3.960 -0.336 0.000 0.104 79 G HA3 -0.102 3.783 3.960 -0.124 0.000 0.104 79 G C -2.352 172.458 174.900 -0.149 0.000 0.958 79 G CA -0.304 44.665 45.100 -0.218 0.000 1.324 79 G HN -0.178 8.009 8.290 -0.171 0.000 0.549 80 N N -0.611 118.051 118.700 -0.064 0.000 2.679 80 N HA 0.131 4.859 4.740 -0.020 0.000 0.240 80 N C -1.561 173.947 175.510 -0.002 0.000 1.537 80 N CA -0.010 53.023 53.050 -0.027 0.000 0.793 80 N CB 0.964 39.436 38.487 -0.025 0.000 1.391 80 N HN 0.097 8.448 8.380 -0.048 0.000 0.524 81 I N 0.936 121.515 120.570 0.015 0.000 2.355 81 I HA 0.232 4.410 4.170 0.014 0.000 0.288 81 I C 0.362 176.507 176.117 0.046 0.000 0.999 81 I CA -1.044 60.271 61.300 0.025 0.000 1.163 81 I CB 1.649 39.663 38.000 0.024 0.000 1.316 81 I HN -0.152 8.070 8.210 0.020 0.000 0.454 82 S N 8.822 124.544 115.700 0.037 0.000 2.383 82 S HA -0.307 4.193 4.470 0.051 0.000 0.229 82 S C 0.797 175.437 174.600 0.067 0.000 1.030 82 S CA 2.991 61.219 58.200 0.047 0.000 1.002 82 S CB 0.143 63.362 63.200 0.032 0.000 0.829 82 S HN 0.659 8.984 8.310 0.025 0.000 0.467 83 R N -2.730 117.806 120.500 0.060 0.000 2.241 83 R HA -0.176 4.209 4.340 0.075 0.000 0.224 83 R C -0.086 176.314 176.300 0.168 0.000 1.101 83 R CA 0.759 56.907 56.100 0.079 0.000 0.995 83 R CB -0.215 30.104 30.300 0.031 0.000 0.870 83 R HN 0.284 8.564 8.270 0.040 0.014 0.463 84 L N -2.434 118.898 121.223 0.182 0.000 2.331 84 L HA 0.260 4.990 4.340 0.650 0.000 0.275 84 L C -1.073 175.969 176.870 0.288 0.000 1.022 84 L CA -1.262 53.793 54.840 0.358 0.000 0.812 84 L CB 2.282 44.478 42.059 0.229 0.000 1.257 84 L HN -0.393 7.720 8.230 0.122 0.190 0.435 85 S N -0.275 115.623 115.700 0.330 0.000 2.672 85 S HA 0.192 4.735 4.470 0.122 0.000 0.276 85 S C 1.352 176.043 174.600 0.152 0.000 1.207 85 S CA -1.765 56.527 58.200 0.154 0.000 1.002 85 S CB 2.278 65.510 63.200 0.053 0.000 0.998 85 S HN -0.407 8.238 8.310 0.558 0.000 0.542 86 N N 1.255 120.015 118.700 0.100 0.000 2.049 86 N HA -0.386 4.413 4.740 0.099 0.000 0.198 86 N C 0.239 175.809 175.510 0.101 0.000 1.030 86 N CA 3.614 56.720 53.050 0.092 0.000 0.870 86 N CB 0.064 38.590 38.487 0.064 0.000 1.045 86 N HN 0.652 9.080 8.380 0.080 0.000 0.434 87 K N -4.017 116.436 120.400 0.087 0.000 2.562 87 K HA 0.338 4.761 4.320 0.082 -0.054 0.206 87 K C -0.760 175.902 176.600 0.102 0.000 1.033 87 K CA -1.600 54.737 56.287 0.083 0.000 1.029 87 K CB -0.799 31.736 32.500 0.059 0.000 1.393 87 K HN -0.335 7.962 8.250 0.072 -0.003 0.539 88 H N 3.622 122.745 119.070 0.089 0.000 2.321 88 H HA -0.203 4.470 4.556 0.196 0.000 0.300 88 H C -0.256 175.258 175.328 0.310 0.000 1.087 88 H CA 3.806 59.983 56.048 0.215 0.000 1.319 88 H CB 1.208 31.181 29.762 0.352 0.000 1.379 88 H HN -0.074 8.345 8.280 0.231 0.000 0.501 89 F N -9.027 111.098 119.950 0.292 0.000 2.645 89 F HA 0.434 5.131 4.527 0.104 -0.107 0.310 89 F C -3.071 172.858 175.800 0.215 0.000 1.102 89 F CA -2.182 55.915 58.000 0.162 0.000 0.952 89 F CB 2.210 41.249 39.000 0.065 0.000 1.326 89 F HN -0.228 7.890 8.300 -0.122 0.109 0.456 90 Q N -0.086 119.893 119.800 0.298 0.000 2.359 90 Q HA 0.977 5.782 4.340 0.478 -0.179 0.274 90 Q C -1.976 174.199 176.000 0.290 0.000 1.074 90 Q CA -1.708 54.286 55.803 0.319 0.000 0.810 90 Q CB 5.395 34.265 28.738 0.220 0.000 1.342 90 Q HN 1.142 9.471 8.270 0.289 0.114 0.427 91 I N 3.167 123.990 120.570 0.421 0.000 2.433 91 I HA 0.350 4.728 4.170 0.201 -0.088 0.292 91 I C -1.569 174.809 176.117 0.434 0.000 1.001 91 I CA -0.921 60.582 61.300 0.338 0.000 1.119 91 I CB 2.194 40.351 38.000 0.262 0.000 1.289 91 I HN 1.101 9.573 8.210 0.649 0.127 0.438 92 L N 2.543 123.933 121.223 0.280 0.000 2.342 92 L HA 0.790 5.454 4.340 0.309 -0.139 0.271 92 L C -2.118 174.898 176.870 0.243 0.000 1.008 92 L CA -1.761 53.232 54.840 0.256 0.000 0.818 92 L CB 2.485 44.632 42.059 0.146 0.000 1.296 92 L HN 0.853 9.100 8.230 0.195 0.100 0.427 93 L N 0.036 121.416 121.223 0.263 0.000 2.381 93 L HA 0.465 4.913 4.340 0.179 0.000 0.274 93 L C -1.688 175.279 176.870 0.163 0.000 0.988 93 L CA -1.153 53.821 54.840 0.224 0.000 0.824 93 L CB 3.481 45.723 42.059 0.306 0.000 1.263 93 L HN 0.163 8.542 8.230 0.247 0.000 0.410 94 G N 3.537 112.418 108.800 0.135 0.000 4.094 94 G HA2 -0.037 3.991 3.960 0.113 0.000 0.177 94 G HA3 -0.037 4.174 3.960 0.086 -0.199 0.177 94 G C -1.032 173.922 174.900 0.091 0.000 1.135 94 G CA 1.134 46.298 45.100 0.106 0.000 0.922 94 G HN 0.082 8.451 8.290 0.131 0.000 0.533 95 E N 0.821 121.072 120.200 0.084 0.000 2.504 95 E HA -0.234 4.149 4.350 0.054 0.000 0.266 95 E C -0.035 176.609 176.600 0.073 0.000 1.239 95 E CA 0.821 57.261 56.400 0.067 0.000 1.064 95 E CB 0.563 30.298 29.700 0.060 0.000 0.996 95 E HN -0.268 8.144 8.360 0.087 0.000 0.479 96 D N 0.375 120.808 120.400 0.055 0.000 2.662 96 D HA -0.174 4.495 4.640 0.049 0.000 0.228 96 D C 0.131 176.467 176.300 0.060 0.000 1.090 96 D CA 1.555 55.585 54.000 0.050 0.000 1.118 96 D CB -1.969 38.852 40.800 0.033 0.000 1.129 96 D HN 0.393 8.790 8.370 0.046 0.000 0.472 97 G N 1.437 110.292 108.800 0.091 0.000 2.268 97 G HA2 -0.390 3.665 3.960 0.158 0.000 0.240 97 G HA3 -0.390 3.622 3.960 0.086 0.000 0.240 97 G C -1.546 173.436 174.900 0.137 0.000 1.010 97 G CA 0.396 45.567 45.100 0.120 0.000 0.618 97 G HN 0.398 8.699 8.290 0.104 0.052 0.516 98 N N -0.232 118.526 118.700 0.097 0.000 2.379 98 N HA 0.049 4.835 4.740 0.076 0.000 0.260 98 N C -1.093 174.468 175.510 0.084 0.000 1.254 98 N CA 0.120 53.216 53.050 0.077 0.000 0.958 98 N CB 0.660 39.177 38.487 0.050 0.000 1.208 98 N HN -0.376 7.955 8.380 0.082 0.099 0.532 99 L N -2.021 119.235 121.223 0.055 0.000 2.301 99 L HA 0.207 4.595 4.340 0.080 0.000 0.264 99 L C -1.359 175.535 176.870 0.040 0.000 1.016 99 L CA -0.450 54.421 54.840 0.051 0.000 0.821 99 L CB 3.571 45.638 42.059 0.013 0.000 1.346 99 L HN -0.012 8.241 8.230 0.039 0.000 0.429 100 L N -0.692 120.564 121.223 0.056 0.000 2.386 100 L HA 0.924 5.530 4.340 0.023 -0.252 0.271 100 L C -1.627 175.272 176.870 0.048 0.000 0.993 100 L CA -1.711 53.156 54.840 0.045 0.000 0.819 100 L CB 4.052 46.145 42.059 0.058 0.000 1.294 100 L HN 0.627 8.907 8.230 0.084 0.000 0.414 101 L N -1.079 120.154 121.223 0.015 0.000 2.305 101 L HA 0.497 4.859 4.340 0.036 0.000 0.284 101 L C -2.083 174.799 176.870 0.021 0.000 1.013 101 L CA -1.223 53.620 54.840 0.006 0.000 0.819 101 L CB 1.134 43.157 42.059 -0.059 0.000 1.227 101 L HN 0.524 8.754 8.230 0.000 0.000 0.417 102 N N 3.971 122.710 118.700 0.065 0.000 2.417 102 N HA 0.651 5.682 4.740 0.032 -0.272 0.274 102 N C -1.147 174.421 175.510 0.096 0.000 0.987 102 N CA -2.099 50.990 53.050 0.066 0.000 0.912 102 N CB 3.891 42.426 38.487 0.080 0.000 1.177 102 N HN 1.001 9.338 8.380 0.100 0.103 0.490 103 D N 3.969 124.403 120.400 0.057 0.000 2.308 103 D HA 0.146 4.893 4.640 0.178 0.000 0.251 103 D C -0.654 175.685 176.300 0.065 0.000 1.127 103 D CA -0.417 53.632 54.000 0.083 0.000 0.876 103 D CB 0.337 41.141 40.800 0.006 0.000 1.176 103 D HN -0.187 8.193 8.370 0.017 0.000 0.446 104 I N -6.165 114.458 120.570 0.088 0.000 3.171 104 I HA 0.491 4.669 4.170 0.013 0.000 0.329 104 I C -1.084 175.007 176.117 -0.044 0.000 1.522 104 I CA -1.358 59.962 61.300 0.032 0.000 0.948 104 I CB -0.029 38.010 38.000 0.065 0.000 1.527 104 I HN -0.279 8.032 8.210 0.168 0.000 0.547 105 S N 2.689 118.288 115.700 -0.168 0.000 2.654 105 S HA 0.478 4.736 4.470 -0.353 0.000 0.283 105 S C 1.192 175.691 174.600 -0.169 0.000 1.180 105 S CA -1.470 56.490 58.200 -0.400 0.000 1.021 105 S CB 2.136 64.630 63.200 -1.178 0.000 1.018 105 S HN -0.606 7.632 8.310 -0.120 0.000 0.532 106 T N 3.967 118.456 114.554 -0.109 0.000 2.821 106 T HA -0.197 4.144 4.350 -0.015 0.000 0.267 106 T C 0.766 175.479 174.700 0.022 0.000 1.046 106 T CA 3.773 65.863 62.100 -0.018 0.000 1.139 106 T CB -0.232 68.645 68.868 0.015 0.000 0.871 106 T HN 0.676 8.838 8.240 -0.130 0.000 0.454 107 N N -2.213 116.523 118.700 0.060 0.000 2.356 107 N HA 0.065 4.885 4.740 0.134 0.000 0.178 107 N C -1.180 174.492 175.510 0.271 0.000 1.075 107 N CA -0.050 53.099 53.050 0.167 0.000 0.889 107 N CB 0.952 39.564 38.487 0.208 0.000 0.999 107 N HN 0.103 8.482 8.380 0.021 0.014 0.464 108 G N -2.117 106.798 108.800 0.193 0.000 2.406 108 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.680 108 G HA3 -0.219 3.783 3.960 0.071 0.000 0.680 108 G C -2.166 172.992 174.900 0.429 0.000 1.338 108 G CA -0.555 44.639 45.100 0.156 0.000 0.941 108 G HN -0.741 7.476 8.290 0.031 0.091 0.633 109 T N 1.710 116.334 114.554 0.116 0.000 2.829 109 T HA 0.380 5.107 4.350 0.628 0.000 0.280 109 T C -1.466 173.250 174.700 0.027 0.000 0.999 109 T CA 0.420 62.685 62.100 0.274 0.000 0.983 109 T CB 2.247 71.188 68.868 0.121 0.000 0.968 109 T HN 0.287 8.434 8.240 -0.155 0.000 0.446 110 W N 3.660 124.926 121.300 -0.056 0.000 2.627 110 W HA 0.233 4.962 4.660 -0.054 -0.102 0.339 110 W C -1.563 174.881 176.519 -0.124 0.000 1.058 110 W CA -1.125 56.175 57.345 -0.076 0.000 1.223 110 W CB 4.099 33.520 29.460 -0.064 0.000 1.389 110 W HN 1.303 9.678 8.180 0.492 0.100 0.541 111 L N 1.950 123.202 121.223 0.048 0.000 2.342 111 L HA 0.544 5.028 4.340 -0.043 -0.170 0.276 111 L C -0.221 176.660 176.870 0.018 0.000 0.997 111 L CA -1.530 53.299 54.840 -0.019 0.000 0.838 111 L CB 1.946 43.958 42.059 -0.078 0.000 1.224 111 L HN 0.925 9.030 8.230 0.003 0.127 0.416 112 N N 8.214 126.917 118.700 0.005 0.000 2.708 112 N HA -0.401 4.332 4.740 -0.011 0.000 0.251 112 N C -0.031 175.509 175.510 0.050 0.000 1.017 112 N CA 1.286 54.339 53.050 0.005 0.000 0.742 112 N CB -1.779 36.696 38.487 -0.021 0.000 0.943 112 N HN 0.570 8.938 8.380 -0.021 0.000 0.539 113 G N -5.804 103.071 108.800 0.125 0.000 2.225 113 G HA2 -0.554 3.510 3.960 0.173 0.000 0.254 113 G HA3 -0.554 3.465 3.960 0.098 0.000 0.254 113 G C -0.758 174.328 174.900 0.311 0.000 0.988 113 G CA 0.190 45.400 45.100 0.182 0.000 0.625 113 G HN 0.369 8.738 8.290 0.145 0.008 0.527 114 Q N 2.055 121.968 119.800 0.188 0.000 2.340 114 Q HA 0.200 4.598 4.340 0.097 0.000 0.259 114 Q C -1.118 174.767 176.000 -0.192 0.000 0.964 114 Q CA -1.886 53.948 55.803 0.051 0.000 0.900 114 Q CB 1.864 30.593 28.738 -0.015 0.000 1.228 114 Q HN 0.168 8.296 8.270 0.125 0.217 0.449 115 K N 7.641 127.726 120.400 -0.525 0.000 2.379 115 K HA -0.092 3.342 4.320 -1.702 -0.136 0.284 115 K C -0.675 175.571 176.600 -0.591 0.000 1.044 115 K CA 0.420 55.992 56.287 -1.191 0.000 0.974 115 K CB 0.286 31.925 32.500 -1.434 0.000 0.962 115 K HN 0.443 8.550 8.250 -0.237 0.000 0.474 116 V N 2.855 122.460 119.914 -0.515 0.000 3.109 116 V HA 0.322 4.300 4.120 -0.237 0.000 0.317 116 V C -1.081 174.856 176.094 -0.262 0.000 1.074 116 V CA -2.873 59.252 62.300 -0.293 0.000 1.033 116 V CB 2.552 34.253 31.823 -0.203 0.000 1.111 116 V HN -0.068 7.754 8.190 -0.613 0.000 0.458 117 E N 1.225 121.325 120.200 -0.167 0.000 2.366 117 E HA -0.128 4.138 4.350 -0.141 0.000 0.266 117 E C -0.493 176.043 176.600 -0.106 0.000 1.015 117 E CA -0.260 56.064 56.400 -0.127 0.000 0.906 117 E CB 1.046 30.695 29.700 -0.085 0.000 0.979 117 E HN 0.187 8.462 8.360 -0.141 0.000 0.443 118 K N 4.936 125.278 120.400 -0.098 0.000 2.402 118 K HA -0.325 4.272 4.320 -0.067 -0.317 0.265 118 K C 0.046 176.624 176.600 -0.037 0.000 0.978 118 K CA 1.602 57.850 56.287 -0.065 0.000 0.913 118 K CB 0.285 32.752 32.500 -0.054 0.000 0.954 118 K HN 0.252 8.438 8.250 -0.107 0.000 0.511 119 N N -1.652 117.040 118.700 -0.015 0.000 2.693 119 N HA -0.405 4.490 4.740 0.016 -0.146 0.250 119 N C -1.163 174.344 175.510 -0.005 0.000 1.033 119 N CA 1.578 54.628 53.050 0.001 0.000 0.747 119 N CB -2.099 36.389 38.487 0.000 0.000 0.964 119 N HN 0.361 8.611 8.380 -0.010 0.125 0.540 120 S N -0.822 114.869 115.700 -0.014 0.000 2.537 120 S HA 0.228 4.690 4.470 -0.013 0.000 0.301 120 S C -1.176 173.418 174.600 -0.010 0.000 1.092 120 S CA -1.241 56.947 58.200 -0.019 0.000 1.048 120 S CB 2.978 66.154 63.200 -0.040 0.000 1.053 120 S HN -0.142 8.435 8.310 -0.020 -0.279 0.501 121 N N 4.524 123.221 118.700 -0.005 0.000 2.426 121 N HA 0.165 5.044 4.740 0.011 -0.133 0.275 121 N C -0.662 174.843 175.510 -0.009 0.000 1.019 121 N CA 0.247 53.299 53.050 0.004 0.000 0.941 121 N CB 1.388 39.884 38.487 0.014 0.000 1.123 121 N HN 0.279 8.655 8.380 -0.006 0.000 0.486 122 Q N 1.704 121.496 119.800 -0.013 0.000 2.413 122 Q HA 0.280 4.606 4.340 -0.023 0.000 0.276 122 Q C -1.307 174.682 176.000 -0.017 0.000 1.099 122 Q CA -1.980 53.808 55.803 -0.024 0.000 0.814 122 Q CB 3.887 32.598 28.738 -0.045 0.000 1.379 122 Q HN -0.132 8.134 8.270 -0.006 0.000 0.436 123 L N 2.904 124.116 121.223 -0.018 0.000 2.410 123 L HA 0.174 4.661 4.340 -0.001 -0.148 0.273 123 L C 0.212 177.066 176.870 -0.026 0.000 1.152 123 L CA 0.257 55.090 54.840 -0.013 0.000 0.855 123 L CB 1.040 43.093 42.059 -0.010 0.000 1.129 123 L HN 0.288 8.505 8.230 -0.021 0.000 0.463 124 L N 7.082 128.292 121.223 -0.022 0.000 2.482 124 L HA -0.019 4.287 4.340 -0.057 0.000 0.273 124 L C -0.589 176.255 176.870 -0.044 0.000 1.228 124 L CA 1.097 55.913 54.840 -0.040 0.000 0.827 124 L CB 0.748 42.786 42.059 -0.035 0.000 1.099 124 L HN 0.353 8.578 8.230 -0.007 0.000 0.494 125 S N 1.884 117.544 115.700 -0.066 0.000 2.566 125 S HA 0.148 4.585 4.470 -0.053 0.000 0.298 125 S C -1.566 172.978 174.600 -0.094 0.000 1.083 125 S CA -0.671 57.486 58.200 -0.072 0.000 0.978 125 S CB 2.000 65.151 63.200 -0.081 0.000 1.073 125 S HN -0.025 8.236 8.310 -0.082 0.000 0.491 126 Q N 3.150 122.896 119.800 -0.090 0.000 2.286 126 Q HA -0.082 4.196 4.340 -0.103 0.000 0.267 126 Q C 0.925 176.787 176.000 -0.231 0.000 1.028 126 Q CA 1.267 56.997 55.803 -0.122 0.000 0.901 126 Q CB 0.183 28.875 28.738 -0.076 0.000 1.183 126 Q HN 0.486 8.714 8.270 -0.071 0.000 0.392 127 G N 4.877 113.439 108.800 -0.397 0.000 2.233 127 G HA2 -0.421 3.137 3.960 -0.884 0.000 0.270 127 G HA3 -0.421 3.146 3.960 -0.655 0.000 0.270 127 G C -0.651 174.047 174.900 -0.336 0.000 1.011 127 G CA 0.493 45.234 45.100 -0.597 0.000 0.762 127 G HN 0.423 8.498 8.290 -0.359 0.000 0.511 128 D N -0.650 119.610 120.400 -0.234 0.000 2.319 128 D HA -0.215 4.333 4.640 -0.153 0.000 0.235 128 D C -1.293 174.902 176.300 -0.176 0.000 1.304 128 D CA 1.507 55.403 54.000 -0.174 0.000 0.894 128 D CB 1.409 42.121 40.800 -0.145 0.000 1.183 128 D HN -0.726 7.385 8.370 -0.220 0.127 0.472 129 E N -1.307 118.802 120.200 -0.152 0.000 2.321 129 E HA 0.677 5.080 4.350 -0.169 -0.154 0.278 129 E C -1.353 175.149 176.600 -0.163 0.000 0.902 129 E CA -1.041 55.268 56.400 -0.152 0.000 0.758 129 E CB 3.374 33.004 29.700 -0.118 0.000 1.213 129 E HN 0.033 8.313 8.360 -0.135 0.000 0.426 130 I N 6.219 126.651 120.570 -0.230 0.000 2.406 130 I HA 0.673 4.917 4.170 -0.181 -0.182 0.290 130 I C -0.746 175.227 176.117 -0.240 0.000 0.999 130 I CA -1.596 59.539 61.300 -0.275 0.000 1.124 130 I CB 2.310 39.999 38.000 -0.518 0.000 1.289 130 I HN 1.101 9.045 8.210 -0.251 0.115 0.441 131 T N 9.462 123.959 114.554 -0.093 0.000 2.829 131 T HA 0.640 5.048 4.350 -0.135 -0.140 0.282 131 T C -0.842 173.847 174.700 -0.019 0.000 0.990 131 T CA -0.752 61.307 62.100 -0.069 0.000 1.028 131 T CB 0.788 69.639 68.868 -0.028 0.000 0.951 131 T HN 0.954 9.049 8.240 -0.000 0.144 0.460 132 V N -0.893 118.933 119.914 -0.147 0.000 3.114 132 V HA 0.497 4.688 4.120 0.118 0.000 0.308 132 V C -0.765 175.208 176.094 -0.202 0.000 1.168 132 V CA -2.992 59.196 62.300 -0.186 0.000 1.015 132 V CB 3.356 34.761 31.823 -0.697 0.000 1.050 132 V HN 0.979 8.942 8.190 -0.176 0.121 0.433 133 G N 0.697 109.455 108.800 -0.070 0.000 2.204 133 G HA2 -0.385 3.773 3.960 0.096 0.000 0.244 133 G HA3 -0.385 3.534 3.960 -0.068 0.000 0.244 133 G C -0.596 174.214 174.900 -0.150 0.000 1.062 133 G CA 0.304 45.383 45.100 -0.035 0.000 0.798 133 G HN 0.452 8.835 8.290 0.156 0.000 0.496 134 V N -0.238 119.491 119.914 -0.309 0.000 2.686 134 V HA -0.143 3.705 4.120 -0.454 0.000 0.295 134 V C 0.083 176.024 176.094 -0.254 0.000 1.055 134 V CA 1.448 63.433 62.300 -0.526 0.000 1.050 134 V CB -0.338 30.644 31.823 -1.401 0.000 0.984 134 V HN -0.215 7.821 8.190 -0.257 0.000 0.482 135 G N 6.630 115.310 108.800 -0.200 0.000 3.685 135 G HA2 -0.066 3.853 3.960 -0.068 0.000 0.215 135 G HA3 -0.066 3.862 3.960 -0.055 0.000 0.215 135 G C -1.340 173.513 174.900 -0.077 0.000 0.987 135 G CA 0.037 45.083 45.100 -0.091 0.000 0.884 135 G HN 0.398 8.542 8.290 -0.243 0.000 0.406 136 V N 1.463 121.322 119.914 -0.091 0.000 2.588 136 V HA 0.210 4.295 4.120 -0.059 0.000 0.304 136 V C 0.188 176.229 176.094 -0.090 0.000 1.042 136 V CA -1.657 60.601 62.300 -0.071 0.000 0.877 136 V CB 2.430 34.223 31.823 -0.049 0.000 0.996 136 V HN -0.480 7.643 8.190 -0.112 0.000 0.425 137 E N 7.746 127.901 120.200 -0.076 0.000 2.097 137 E HA -0.392 3.899 4.350 -0.099 0.000 0.196 137 E C 0.980 177.536 176.600 -0.074 0.000 1.000 137 E CA 3.259 59.612 56.400 -0.078 0.000 0.804 137 E CB 0.150 29.816 29.700 -0.057 0.000 0.740 137 E HN 0.630 8.953 8.360 -0.061 0.000 0.454 138 S N -4.503 111.162 115.700 -0.058 0.000 2.605 138 S HA 0.015 4.455 4.470 -0.051 0.000 0.217 138 S C -0.459 174.111 174.600 -0.051 0.000 0.958 138 S CA 0.676 58.847 58.200 -0.049 0.000 0.919 138 S CB 0.026 63.205 63.200 -0.035 0.000 0.780 138 S HN -0.182 8.093 8.310 -0.051 0.005 0.507 139 D N 0.994 121.356 120.400 -0.063 0.000 2.593 139 D HA 0.241 4.854 4.640 -0.045 0.000 0.241 139 D C -2.000 174.251 176.300 -0.080 0.000 1.257 139 D CA -0.898 53.068 54.000 -0.057 0.000 0.828 139 D CB 0.741 41.515 40.800 -0.044 0.000 1.049 139 D HN -0.456 7.667 8.370 -0.073 0.203 0.490 140 I N -2.208 118.301 120.570 -0.103 0.000 2.412 140 I HA 0.125 4.470 4.170 -0.149 -0.264 0.296 140 I C -0.932 175.121 176.117 -0.106 0.000 0.987 140 I CA -0.797 60.420 61.300 -0.139 0.000 1.180 140 I CB 1.900 39.780 38.000 -0.200 0.000 1.340 140 I HN -0.699 7.382 8.210 -0.093 0.074 0.455 141 L N 6.748 127.905 121.223 -0.110 0.000 2.341 141 L HA 0.454 4.759 4.340 -0.058 0.000 0.278 141 L C -2.094 174.718 176.870 -0.097 0.000 1.005 141 L CA -0.819 53.975 54.840 -0.077 0.000 0.818 141 L CB 4.381 46.413 42.059 -0.045 0.000 1.259 141 L HN 1.251 9.285 8.230 -0.137 0.114 0.418 142 S N 3.587 119.244 115.700 -0.073 0.000 2.578 142 S HA 0.572 5.108 4.470 -0.125 -0.140 0.301 142 S C -2.061 172.495 174.600 -0.073 0.000 1.091 142 S CA -1.813 56.332 58.200 -0.090 0.000 1.032 142 S CB 1.811 64.965 63.200 -0.077 0.000 1.064 142 S HN 0.258 8.538 8.310 -0.050 0.000 0.508 143 L N 2.191 123.339 121.223 -0.125 0.000 2.422 143 L HA 0.363 4.779 4.340 -0.037 -0.098 0.264 143 L C -1.998 174.791 176.870 -0.134 0.000 0.984 143 L CA -1.301 53.472 54.840 -0.112 0.000 0.819 143 L CB 4.566 46.519 42.059 -0.177 0.000 1.330 143 L HN 0.747 8.771 8.230 -0.167 0.106 0.410 144 V N 2.290 122.155 119.914 -0.082 0.000 2.513 144 V HA 0.499 4.673 4.120 -0.135 -0.135 0.299 144 V C -0.947 175.094 176.094 -0.088 0.000 1.035 144 V CA -1.830 60.412 62.300 -0.097 0.000 0.889 144 V CB 2.039 33.824 31.823 -0.062 0.000 0.988 144 V HN 1.139 9.179 8.190 -0.033 0.130 0.440 145 I N 6.925 127.411 120.570 -0.140 0.000 2.339 145 I HA 0.622 4.967 4.170 -0.066 -0.215 0.290 145 I C -1.554 174.497 176.117 -0.110 0.000 0.994 145 I CA -1.939 59.294 61.300 -0.112 0.000 1.191 145 I CB 1.069 38.977 38.000 -0.154 0.000 1.343 145 I HN 1.081 9.051 8.210 -0.174 0.135 0.458 146 F N 8.184 128.090 119.950 -0.074 0.000 2.402 146 F HA 0.376 4.874 4.527 -0.048 0.000 0.355 146 F C -1.518 174.243 175.800 -0.065 0.000 1.123 146 F CA -1.797 56.170 58.000 -0.055 0.000 1.021 146 F CB 2.798 41.776 39.000 -0.037 0.000 1.160 146 F HN 1.260 9.505 8.300 0.133 0.135 0.451 147 I N 5.765 126.468 120.570 0.223 0.000 2.441 147 I HA -0.084 4.112 4.170 0.043 0.000 0.287 147 I C -0.787 175.425 176.117 0.157 0.000 1.049 147 I CA -0.200 61.172 61.300 0.119 0.000 1.381 147 I CB 0.440 38.479 38.000 0.065 0.000 1.409 147 I HN 0.305 8.613 8.210 0.164 0.000 0.523 148 N N 7.722 126.472 118.700 0.084 0.000 2.402 148 N HA -0.019 4.765 4.740 0.073 0.000 0.252 148 N C 0.532 176.125 175.510 0.138 0.000 1.118 148 N CA -0.286 52.819 53.050 0.092 0.000 0.945 148 N CB 0.397 38.928 38.487 0.073 0.000 1.147 148 N HN -0.372 8.024 8.380 0.026 0.000 0.495 149 D N 7.147 127.614 120.400 0.112 0.000 2.144 149 D HA -0.364 4.341 4.640 0.108 0.000 0.199 149 D C 1.643 178.004 176.300 0.102 0.000 0.984 149 D CA 3.458 57.519 54.000 0.102 0.000 0.834 149 D CB -0.201 40.645 40.800 0.077 0.000 0.955 149 D HN 0.188 8.616 8.370 0.096 0.000 0.465 150 K N -1.261 119.200 120.400 0.100 0.000 2.063 150 K HA -0.244 4.109 4.320 0.055 0.000 0.208 150 K C 1.824 178.491 176.600 0.112 0.000 1.048 150 K CA 2.587 58.926 56.287 0.087 0.000 0.928 150 K CB -0.796 31.752 32.500 0.078 0.000 0.713 150 K HN 0.039 8.327 8.250 0.091 0.016 0.442 151 F N -0.900 119.065 119.950 0.024 0.000 2.126 151 F HA -0.376 4.169 4.527 0.031 0.000 0.299 151 F C 1.550 177.369 175.800 0.031 0.000 1.096 151 F CA 3.693 61.711 58.000 0.031 0.000 1.255 151 F CB -0.003 39.020 39.000 0.037 0.000 0.997 151 F HN -0.123 8.357 8.300 0.300 0.000 0.479 152 K N -0.983 119.537 120.400 0.200 0.000 2.103 152 K HA -0.489 3.910 4.320 0.132 0.000 0.207 152 K C 2.380 178.984 176.600 0.006 0.000 1.048 152 K CA 3.661 60.012 56.287 0.107 0.000 0.930 152 K CB -0.309 32.259 32.500 0.114 0.000 0.716 152 K HN -0.657 7.747 8.250 0.257 0.000 0.444 153 Q N -1.115 118.685 119.800 0.000 0.000 2.050 153 Q HA -0.311 4.024 4.340 -0.009 0.000 0.202 153 Q C 2.471 178.431 176.000 -0.066 0.000 0.980 153 Q CA 3.513 59.303 55.803 -0.021 0.000 0.840 153 Q CB -0.235 28.498 28.738 -0.008 0.000 0.898 153 Q HN -0.490 7.687 8.270 0.031 0.111 0.424 154 C N -0.234 118.989 119.300 -0.129 0.000 2.432 154 C HA -0.312 4.079 4.460 -0.115 0.000 0.277 154 C C 1.983 176.864 174.990 -0.182 0.000 1.249 154 C CA 4.320 63.234 59.018 -0.174 0.000 1.725 154 C CB -0.303 27.276 27.740 -0.269 0.000 2.028 154 C HN -0.588 7.559 8.230 -0.137 0.000 0.477 155 L N -0.626 120.456 121.223 -0.235 0.000 2.056 155 L HA -0.288 3.958 4.340 -0.157 0.000 0.207 155 L C 1.616 178.448 176.870 -0.064 0.000 1.078 155 L CA 3.064 57.812 54.840 -0.152 0.000 0.749 155 L CB -0.667 41.323 42.059 -0.115 0.000 0.901 155 L HN -0.376 7.672 8.230 -0.303 0.000 0.433 156 E N -2.751 117.422 120.200 -0.045 0.000 2.110 156 E HA -0.292 4.054 4.350 -0.007 0.000 0.193 156 E C 1.820 178.406 176.600 -0.023 0.000 0.988 156 E CA 2.185 58.574 56.400 -0.019 0.000 0.804 156 E CB 0.410 30.106 29.700 -0.007 0.000 0.745 156 E HN -0.085 8.134 8.360 -0.054 0.109 0.458 157 Q N -4.063 115.716 119.800 -0.036 0.000 2.204 157 Q HA -0.046 4.282 4.340 -0.021 0.000 0.198 157 Q C -0.499 175.481 176.000 -0.033 0.000 0.946 157 Q CA 0.645 56.429 55.803 -0.030 0.000 0.859 157 Q CB 1.225 29.944 28.738 -0.032 0.000 0.946 157 Q HN -0.624 7.514 8.270 -0.050 0.102 0.474 158 N N -2.539 116.131 118.700 -0.049 0.000 2.629 158 N HA -0.423 4.320 4.740 -0.062 -0.040 0.278 158 N C -1.258 174.232 175.510 -0.033 0.000 1.102 158 N CA 0.718 53.741 53.050 -0.045 0.000 0.759 158 N CB -1.726 36.742 38.487 -0.031 0.000 0.911 158 N HN 0.194 8.416 8.380 -0.066 0.118 0.553 159 K N 0.153 120.531 120.400 -0.036 0.000 2.207 159 K HA 0.230 4.538 4.320 -0.020 0.000 0.255 159 K C -1.071 175.514 176.600 -0.024 0.000 0.941 159 K CA -1.163 55.108 56.287 -0.025 0.000 0.825 159 K CB 2.115 34.601 32.500 -0.024 0.000 1.119 159 K HN 0.007 8.229 8.250 -0.047 0.000 0.430 160 V N 1.678 121.582 119.914 -0.016 0.000 2.532 160 V HA 0.168 4.280 4.120 -0.015 0.000 0.295 160 V C -0.616 175.471 176.094 -0.011 0.000 1.041 160 V CA -0.136 62.156 62.300 -0.013 0.000 0.926 160 V CB 1.731 33.549 31.823 -0.009 0.000 0.992 160 V HN 0.045 8.227 8.190 -0.014 0.000 0.457 161 D N 5.652 126.047 120.400 -0.009 0.000 2.760 161 D HA 0.140 4.776 4.640 -0.007 0.000 0.314 161 D C -0.767 175.530 176.300 -0.005 0.000 1.464 161 D CA 0.447 54.443 54.000 -0.007 0.000 0.797 161 D CB 0.057 40.852 40.800 -0.008 0.000 1.149 161 D HN 0.158 8.522 8.370 -0.009 0.000 0.455 162 R N -0.828 119.670 120.500 -0.004 0.000 2.559 162 R HA 0.169 4.508 4.340 -0.002 0.000 0.448 162 R C -1.206 175.093 176.300 -0.002 0.000 0.953 162 R CA -0.345 55.754 56.100 -0.002 0.000 1.086 162 R CB 0.922 31.221 30.300 -0.001 0.000 1.491 162 R HN -0.317 7.950 8.270 -0.005 0.000 0.597 163 I N 0.786 121.355 120.570 -0.002 0.000 2.365 163 I HA 0.068 4.237 4.170 -0.001 0.000 0.291 163 I C -0.707 175.409 176.117 -0.001 0.000 1.004 163 I CA -0.102 61.197 61.300 -0.002 0.000 1.311 163 I CB 0.385 38.384 38.000 -0.002 0.000 1.401 163 I HN -0.350 7.858 8.210 -0.003 0.000 0.491 164 R N 0.000 120.499 120.500 -0.001 0.000 2.786 164 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 164 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 164 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 164 R HN 0.000 8.270 8.270 -0.001 0.000 0.535