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 2cqm_1_A DATA FIRST_RESID 21 DATA SEQUENCE GSSGSSGLLR NLLTGLVRHE RIEAPWARVD EMRGYAEKLI DYGKLGDTNE DATA SEQUENCE RAMRMADFWL TEKDLIPKLF QVLAPRYKDQ TGGYTRMLQI PNRSLDRAKM DATA SEQUENCE AVIEYKGNCL PPLPLPSGPS SG 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 21 G C 0.000 174.918 174.900 0.030 0.000 0.946 21 G CA 0.000 45.112 45.100 0.019 0.000 0.502 22 S N 2.483 118.206 115.700 0.038 0.000 2.499 22 S HA 0.211 4.706 4.470 0.043 0.000 0.279 22 S C -0.725 173.912 174.600 0.061 0.000 1.219 22 S CA -0.176 58.052 58.200 0.047 0.000 1.062 22 S CB 0.966 64.194 63.200 0.048 0.000 0.978 22 S HN -0.085 8.248 8.310 0.038 0.000 0.489 23 S N 3.003 118.742 115.700 0.066 0.000 2.543 23 S HA 0.071 4.598 4.470 0.096 0.000 0.273 23 S C -0.622 174.034 174.600 0.093 0.000 1.152 23 S CA 0.196 58.446 58.200 0.084 0.000 0.910 23 S CB 1.790 65.036 63.200 0.076 0.000 1.105 23 S HN -0.027 8.318 8.310 0.059 0.000 0.465 24 G N 5.569 114.443 108.800 0.123 0.000 3.225 24 G HA2 -0.191 3.871 3.960 0.169 0.000 0.686 24 G HA3 -0.191 3.833 3.960 0.105 0.000 0.686 24 G C -1.916 173.047 174.900 0.105 0.000 1.105 24 G CA 0.224 45.401 45.100 0.128 0.000 0.831 24 G HN 0.245 8.948 8.290 0.143 -0.327 0.578 25 S N 0.375 116.140 115.700 0.107 0.000 2.627 25 S HA 0.246 4.748 4.470 0.053 0.000 0.268 25 S C -2.191 172.433 174.600 0.041 0.000 1.130 25 S CA -0.357 57.885 58.200 0.069 0.000 0.819 25 S CB 1.468 64.712 63.200 0.074 0.000 1.100 25 S HN -0.077 8.314 8.310 0.134 0.000 0.465 26 S N -0.063 115.641 115.700 0.006 0.000 2.579 26 S HA 0.204 4.629 4.470 -0.076 0.000 0.272 26 S C -0.267 174.301 174.600 -0.053 0.000 1.141 26 S CA -0.086 58.084 58.200 -0.049 0.000 0.843 26 S CB 3.497 66.659 63.200 -0.064 0.000 1.122 26 S HN 0.414 8.731 8.310 0.012 0.000 0.468 27 G N 3.313 112.052 108.800 -0.101 0.000 3.548 27 G HA2 -0.347 3.541 3.960 -0.119 0.000 0.224 27 G HA3 -0.347 3.575 3.960 -0.062 0.000 0.224 27 G C 0.624 175.508 174.900 -0.027 0.000 1.351 27 G CA 1.431 46.483 45.100 -0.079 0.000 0.905 27 G HN 0.468 8.656 8.290 -0.171 0.000 0.561 28 L N 1.262 122.484 121.223 -0.000 0.000 2.017 28 L HA -0.124 4.228 4.340 0.020 0.000 0.208 28 L C 1.630 178.529 176.870 0.048 0.000 1.073 28 L CA 2.585 57.440 54.840 0.024 0.000 0.745 28 L CB -0.745 41.333 42.059 0.031 0.000 0.894 28 L HN -0.020 8.114 8.230 -0.004 0.093 0.432 29 L N -2.007 119.259 121.223 0.071 0.000 2.042 29 L HA -0.441 3.955 4.340 0.092 0.000 0.210 29 L C 2.020 178.988 176.870 0.163 0.000 1.076 29 L CA 3.760 58.671 54.840 0.119 0.000 0.749 29 L CB -0.959 41.200 42.059 0.166 0.000 0.893 29 L HN -0.003 8.261 8.230 0.057 0.000 0.432 30 R N -1.740 118.854 120.500 0.156 0.000 2.081 30 R HA -0.402 4.151 4.340 0.355 0.000 0.235 30 R C 2.533 178.892 176.300 0.099 0.000 1.131 30 R CA 3.837 60.033 56.100 0.159 0.000 0.960 30 R CB -0.555 29.728 30.300 -0.029 0.000 0.856 30 R HN 0.062 8.372 8.270 0.081 0.009 0.436 31 N N -0.694 118.040 118.700 0.057 0.000 2.244 31 N HA -0.205 4.563 4.740 0.046 0.000 0.183 31 N C 1.811 177.361 175.510 0.066 0.000 1.016 31 N CA 2.775 55.855 53.050 0.051 0.000 0.866 31 N CB -0.240 38.268 38.487 0.035 0.000 0.980 31 N HN -0.503 7.902 8.380 0.041 0.000 0.430 32 L N -0.414 120.849 121.223 0.067 0.000 2.056 32 L HA -0.349 4.027 4.340 0.060 0.000 0.207 32 L C 1.985 178.894 176.870 0.065 0.000 1.078 32 L CA 3.185 58.060 54.840 0.059 0.000 0.749 32 L CB -0.134 41.952 42.059 0.045 0.000 0.901 32 L HN -0.309 7.852 8.230 0.068 0.110 0.433 33 L N -2.215 119.053 121.223 0.075 0.000 2.046 33 L HA -0.376 4.006 4.340 0.071 0.000 0.208 33 L C 2.560 179.497 176.870 0.111 0.000 1.077 33 L CA 3.424 58.316 54.840 0.087 0.000 0.747 33 L CB -0.652 41.461 42.059 0.091 0.000 0.896 33 L HN -0.205 8.077 8.230 0.087 0.000 0.432 34 T N 0.846 115.459 114.554 0.099 0.000 2.777 34 T HA -0.369 4.029 4.350 0.080 0.000 0.266 34 T C 2.257 176.987 174.700 0.050 0.000 1.040 34 T CA 5.844 67.989 62.100 0.074 0.000 1.141 34 T CB -0.461 68.441 68.868 0.057 0.000 0.868 34 T HN -0.245 8.055 8.240 0.100 0.000 0.444 35 G N 0.856 109.702 108.800 0.076 0.000 2.408 35 G HA2 -0.178 3.817 3.960 0.058 0.000 0.217 35 G HA3 -0.178 3.884 3.960 0.171 0.000 0.217 35 G C 0.635 175.627 174.900 0.153 0.000 1.150 35 G CA 1.661 46.834 45.100 0.120 0.000 0.776 35 G HN 0.059 8.398 8.290 0.083 0.000 0.542 36 L N 1.345 122.644 121.223 0.128 0.000 2.017 36 L HA -0.313 4.108 4.340 0.134 0.000 0.208 36 L C 1.614 178.599 176.870 0.192 0.000 1.073 36 L CA 2.958 57.878 54.840 0.133 0.000 0.745 36 L CB 0.040 42.138 42.059 0.064 0.000 0.894 36 L HN 0.058 8.248 8.230 0.107 0.104 0.432 37 V N -2.576 117.457 119.914 0.198 0.000 2.358 37 V HA -0.431 3.858 4.120 0.280 0.000 0.246 37 V C 2.670 178.784 176.094 0.033 0.000 1.047 37 V CA 2.844 65.247 62.300 0.172 0.000 1.035 37 V CB -0.984 30.910 31.823 0.118 0.000 0.658 37 V HN -0.427 7.866 8.190 0.171 0.000 0.452 38 R N 0.134 120.583 120.500 -0.085 0.000 2.080 38 R HA -0.316 3.918 4.340 -0.176 0.000 0.236 38 R C 1.218 177.320 176.300 -0.329 0.000 1.137 38 R CA 2.541 58.468 56.100 -0.288 0.000 0.943 38 R CB 0.080 30.059 30.300 -0.534 0.000 0.846 38 R HN -0.367 7.871 8.270 -0.054 0.000 0.431 39 H N -3.867 115.241 119.070 0.063 0.000 2.520 39 H HA 0.288 4.871 4.556 0.044 0.000 0.284 39 H C -1.172 174.199 175.328 0.071 0.000 1.037 39 H CA -0.639 55.441 56.048 0.053 0.000 1.168 39 H CB 0.009 29.794 29.762 0.038 0.000 1.497 39 H HN -0.430 7.714 8.280 -0.227 0.000 0.547 40 E N -3.512 116.788 120.200 0.167 0.000 2.551 40 E HA -0.432 4.181 4.350 0.327 -0.067 0.251 40 E C -1.085 175.619 176.600 0.173 0.000 1.210 40 E CA 1.565 58.095 56.400 0.216 0.000 0.725 40 E CB -1.549 28.250 29.700 0.165 0.000 1.290 40 E HN -0.663 7.542 8.360 0.114 0.223 0.413 41 R N -3.975 116.614 120.500 0.149 0.000 2.979 41 R HA 0.418 4.954 4.340 0.028 -0.179 0.245 41 R C -2.193 174.150 176.300 0.073 0.000 1.104 41 R CA -0.211 55.935 56.100 0.077 0.000 1.056 41 R CB 2.968 33.306 30.300 0.063 0.000 1.265 41 R HN -0.665 7.664 8.270 0.196 0.058 0.470 42 I N -1.891 118.690 120.570 0.019 0.000 3.006 42 I HA 0.452 4.629 4.170 0.011 0.000 0.306 42 I C -2.915 173.190 176.117 -0.019 0.000 1.250 42 I CA -1.697 59.609 61.300 0.012 0.000 0.996 42 I CB 4.602 42.623 38.000 0.034 0.000 1.261 42 I HN 0.573 8.774 8.210 -0.015 0.000 0.442 43 E N 3.662 123.851 120.200 -0.018 0.000 2.133 43 E HA 0.390 4.721 4.350 -0.030 0.000 0.274 43 E C -1.684 174.908 176.600 -0.014 0.000 0.930 43 E CA -0.780 55.608 56.400 -0.021 0.000 0.770 43 E CB 1.566 31.256 29.700 -0.017 0.000 1.104 43 E HN 0.143 8.495 8.360 -0.014 0.000 0.403 44 A N 6.411 129.218 122.820 -0.020 0.000 2.609 44 A HA 0.517 4.842 4.320 0.007 0.000 0.291 44 A C -3.205 174.380 177.584 0.001 0.000 1.096 44 A CA -2.453 49.580 52.037 -0.007 0.000 0.684 44 A CB 2.360 21.352 19.000 -0.012 0.000 1.282 44 A HN 0.484 8.613 8.150 -0.036 0.000 0.412 45 P HA 0.121 4.721 4.420 0.099 -0.120 0.274 45 P C 0.131 177.494 177.300 0.105 0.000 1.260 45 P CA -0.880 62.271 63.100 0.085 0.000 0.793 45 P CB 1.223 32.980 31.700 0.094 0.000 1.048 46 W N 0.753 122.052 121.300 -0.002 0.000 2.355 46 W HA -0.437 4.216 4.660 -0.011 0.000 0.309 46 W C 1.527 178.046 176.519 -0.000 0.000 1.206 46 W CA 5.431 62.773 57.345 -0.005 0.000 1.284 46 W CB -0.121 29.335 29.460 -0.006 0.000 1.145 46 W HN -0.194 8.192 8.180 0.344 0.000 0.502 47 A N -3.155 119.837 122.820 0.287 0.000 1.908 47 A HA -0.442 4.010 4.320 0.219 0.000 0.218 47 A C 2.226 179.878 177.584 0.114 0.000 1.181 47 A CA 3.335 55.483 52.037 0.186 0.000 0.627 47 A CB -0.863 18.218 19.000 0.135 0.000 0.818 47 A HN 0.516 8.836 8.150 0.282 0.000 0.445 48 R N -4.105 116.444 120.500 0.082 0.000 2.093 48 R HA -0.221 4.162 4.340 0.071 0.000 0.224 48 R C 2.218 178.520 176.300 0.004 0.000 1.101 48 R CA 2.018 58.149 56.100 0.051 0.000 0.979 48 R CB -0.850 29.474 30.300 0.041 0.000 0.877 48 R HN -0.266 8.051 8.270 0.093 0.009 0.441 49 V N 1.612 121.493 119.914 -0.054 0.000 2.307 49 V HA -0.490 3.553 4.120 -0.128 0.000 0.245 49 V C 1.871 177.874 176.094 -0.152 0.000 1.045 49 V CA 4.973 67.182 62.300 -0.151 0.000 1.024 49 V CB -0.541 31.104 31.823 -0.297 0.000 0.651 49 V HN 0.414 8.398 8.190 -0.035 0.186 0.449 50 D N -0.818 119.508 120.400 -0.124 0.000 2.097 50 D HA -0.298 4.265 4.640 -0.128 0.000 0.195 50 D C 2.023 178.303 176.300 -0.033 0.000 0.989 50 D CA 3.906 57.864 54.000 -0.071 0.000 0.827 50 D CB 0.101 40.933 40.800 0.054 0.000 0.966 50 D HN 0.265 8.468 8.370 -0.100 0.108 0.456 51 E N -0.625 119.592 120.200 0.028 0.000 2.051 51 E HA -0.332 4.037 4.350 0.032 0.000 0.192 51 E C 2.373 179.047 176.600 0.122 0.000 0.991 51 E CA 3.064 59.514 56.400 0.082 0.000 0.799 51 E CB 0.098 29.895 29.700 0.160 0.000 0.748 51 E HN -0.624 7.765 8.360 0.048 0.000 0.449 52 M N -1.985 117.663 119.600 0.079 0.000 2.254 52 M HA -0.215 4.347 4.480 0.136 0.000 0.265 52 M C 1.699 177.977 176.300 -0.036 0.000 1.066 52 M CA 2.718 58.049 55.300 0.052 0.000 1.123 52 M CB -0.523 32.079 32.600 0.003 0.000 1.388 52 M HN 0.213 8.414 8.290 0.046 0.117 0.425 53 R N 0.459 120.906 120.500 -0.087 0.000 2.081 53 R HA -0.339 3.912 4.340 -0.148 0.000 0.235 53 R C 2.286 178.506 176.300 -0.133 0.000 1.131 53 R CA 3.752 59.772 56.100 -0.132 0.000 0.960 53 R CB -0.280 29.925 30.300 -0.158 0.000 0.856 53 R HN 0.545 8.556 8.270 -0.080 0.211 0.436 54 G N -2.301 106.401 108.800 -0.163 0.000 2.418 54 G HA2 -0.262 3.587 3.960 -0.185 0.000 0.217 54 G HA3 -0.262 3.512 3.960 -0.311 0.000 0.217 54 G C 1.572 176.302 174.900 -0.283 0.000 1.158 54 G CA 2.081 47.038 45.100 -0.239 0.000 0.771 54 G HN -0.258 7.946 8.290 -0.143 0.000 0.545 55 Y N 1.702 121.869 120.300 -0.222 0.000 2.220 55 Y HA -0.361 3.982 4.550 -0.346 0.000 0.291 55 Y C 2.143 177.793 175.900 -0.416 0.000 1.129 55 Y CA 2.996 60.831 58.100 -0.442 0.000 1.161 55 Y CB -0.517 37.435 38.460 -0.846 0.000 0.997 55 Y HN -0.746 7.417 8.280 -0.195 0.000 0.522 56 A N -1.265 121.476 122.820 -0.132 0.000 1.902 56 A HA -0.371 3.908 4.320 -0.069 0.000 0.217 56 A C 2.123 179.709 177.584 0.005 0.000 1.181 56 A CA 3.413 55.416 52.037 -0.057 0.000 0.623 56 A CB -0.855 18.124 19.000 -0.036 0.000 0.818 56 A HN 0.680 8.661 8.150 -0.100 0.110 0.443 57 E N -1.647 118.538 120.200 -0.025 0.000 2.051 57 E HA -0.344 4.078 4.350 0.121 0.000 0.192 57 E C 2.515 179.103 176.600 -0.020 0.000 0.991 57 E CA 3.196 59.612 56.400 0.027 0.000 0.799 57 E CB -0.212 29.475 29.700 -0.021 0.000 0.748 57 E HN 0.151 8.357 8.360 -0.071 0.111 0.449 58 K N -0.574 119.784 120.400 -0.070 0.000 2.097 58 K HA -0.242 3.959 4.320 -0.199 0.000 0.206 58 K C 2.424 178.985 176.600 -0.066 0.000 1.049 58 K CA 2.327 58.548 56.287 -0.111 0.000 0.933 58 K CB -0.370 32.121 32.500 -0.015 0.000 0.717 58 K HN -0.610 7.589 8.250 -0.084 0.000 0.442 59 L N -0.045 121.195 121.223 0.028 0.000 2.042 59 L HA -0.253 4.281 4.340 0.324 0.000 0.210 59 L C 1.627 178.488 176.870 -0.014 0.000 1.076 59 L CA 3.067 57.975 54.840 0.114 0.000 0.749 59 L CB -0.313 41.777 42.059 0.051 0.000 0.893 59 L HN -0.370 7.835 8.230 -0.026 0.010 0.432 60 I N -1.598 118.897 120.570 -0.124 0.000 2.226 60 I HA -0.513 3.493 4.170 -0.273 0.000 0.245 60 I C 1.829 177.698 176.117 -0.413 0.000 1.100 60 I CA 2.996 64.117 61.300 -0.298 0.000 1.374 60 I CB -1.521 36.226 38.000 -0.422 0.000 1.057 60 I HN -0.377 7.789 8.210 -0.074 0.000 0.413 61 D N 0.571 120.729 120.400 -0.404 0.000 2.123 61 D HA -0.368 4.000 4.640 -0.453 0.000 0.196 61 D C 2.489 178.599 176.300 -0.315 0.000 0.992 61 D CA 3.508 57.264 54.000 -0.405 0.000 0.833 61 D CB 0.114 40.684 40.800 -0.382 0.000 0.954 61 D HN -0.442 7.737 8.370 -0.319 0.000 0.455 62 Y N -1.912 118.307 120.300 -0.135 0.000 2.242 62 Y HA -0.244 4.276 4.550 -0.050 0.000 0.291 62 Y C 2.998 178.766 175.900 -0.218 0.000 1.137 62 Y CA 2.258 60.304 58.100 -0.090 0.000 1.181 62 Y CB -0.224 38.243 38.460 0.013 0.000 0.989 62 Y HN -0.501 7.628 8.280 -0.252 0.000 0.527 63 G N -1.384 107.222 108.800 -0.323 0.000 2.442 63 G HA2 -0.384 2.554 3.960 -1.704 0.000 0.219 63 G HA3 -0.384 2.869 3.960 -1.178 0.000 0.219 63 G C 1.403 175.971 174.900 -0.552 0.000 1.141 63 G CA 1.562 46.067 45.100 -0.991 0.000 0.763 63 G HN 0.105 8.175 8.290 -0.240 0.076 0.554 64 K N 0.591 120.797 120.400 -0.323 0.000 2.160 64 K HA -0.296 3.914 4.320 -0.183 0.000 0.206 64 K C 1.590 178.132 176.600 -0.098 0.000 1.047 64 K CA 2.270 58.442 56.287 -0.192 0.000 0.930 64 K CB -0.336 32.057 32.500 -0.179 0.000 0.720 64 K HN -0.456 7.583 8.250 -0.326 0.015 0.450 65 L N -4.095 117.094 121.223 -0.057 0.000 2.141 65 L HA -0.232 4.118 4.340 0.015 0.000 0.209 65 L C 0.875 177.780 176.870 0.059 0.000 1.094 65 L CA 0.963 55.817 54.840 0.023 0.000 0.763 65 L CB 0.389 42.497 42.059 0.081 0.000 0.908 65 L HN -0.614 7.431 8.230 -0.078 0.138 0.437 66 G N -3.838 105.016 108.800 0.089 0.000 2.479 66 G HA2 -0.224 3.879 3.960 0.237 0.000 0.686 66 G HA3 -0.224 3.822 3.960 0.143 0.000 0.686 66 G C -1.714 173.415 174.900 0.382 0.000 1.295 66 G CA -0.895 44.332 45.100 0.212 0.000 0.922 66 G HN -0.576 7.584 8.290 0.006 0.133 0.582 67 D N -0.988 119.608 120.400 0.326 0.000 2.856 67 D HA -0.160 4.573 4.640 0.154 0.000 0.242 67 D C -0.884 175.464 176.300 0.079 0.000 1.226 67 D CA 0.494 54.579 54.000 0.141 0.000 0.855 67 D CB -1.741 39.042 40.800 -0.030 0.000 1.065 67 D HN 0.127 8.657 8.370 0.267 0.000 0.462 68 T N -0.426 114.194 114.554 0.110 0.000 2.999 68 T HA -0.048 4.327 4.350 0.042 0.000 0.247 68 T C 0.181 174.918 174.700 0.061 0.000 1.012 68 T CA 0.688 62.827 62.100 0.066 0.000 1.048 68 T CB 1.293 70.197 68.868 0.061 0.000 1.020 68 T HN -0.355 7.857 8.240 0.162 0.126 0.478 69 N N 3.071 121.826 118.700 0.091 0.000 2.472 69 N HA 0.141 4.909 4.740 0.048 0.000 0.277 69 N C 0.486 176.025 175.510 0.048 0.000 1.081 69 N CA 0.235 53.327 53.050 0.070 0.000 0.973 69 N CB 1.447 39.990 38.487 0.093 0.000 1.105 69 N HN -0.706 7.754 8.380 0.134 0.000 0.470 70 E N 4.562 124.769 120.200 0.012 0.000 2.106 70 E HA -0.343 4.002 4.350 -0.007 0.000 0.192 70 E C 1.690 178.271 176.600 -0.031 0.000 0.984 70 E CA 3.918 60.311 56.400 -0.010 0.000 0.806 70 E CB -0.030 29.657 29.700 -0.021 0.000 0.750 70 E HN 0.680 9.046 8.360 0.010 0.000 0.458 71 R N -1.411 119.050 120.500 -0.064 0.000 2.073 71 R HA -0.320 3.932 4.340 -0.146 0.000 0.234 71 R C 1.741 177.932 176.300 -0.181 0.000 1.134 71 R CA 3.478 59.478 56.100 -0.166 0.000 0.952 71 R CB -0.916 29.227 30.300 -0.262 0.000 0.850 71 R HN 0.412 8.641 8.270 -0.045 0.014 0.433 72 A N -1.091 121.691 122.820 -0.063 0.000 1.898 72 A HA -0.239 4.122 4.320 0.069 0.000 0.216 72 A C 2.084 179.840 177.584 0.287 0.000 1.181 72 A CA 2.586 54.719 52.037 0.160 0.000 0.620 72 A CB -0.857 18.351 19.000 0.347 0.000 0.819 72 A HN 0.002 8.141 8.150 -0.018 0.000 0.442 73 M N -1.771 117.911 119.600 0.136 0.000 2.099 73 M HA -0.303 4.118 4.480 -0.099 0.000 0.262 73 M C 2.362 178.685 176.300 0.039 0.000 1.067 73 M CA 2.567 57.872 55.300 0.008 0.000 1.124 73 M CB -0.551 32.018 32.600 -0.052 0.000 1.353 73 M HN -0.398 7.951 8.290 0.097 0.000 0.410 74 R N -1.039 119.478 120.500 0.029 0.000 2.096 74 R HA -0.287 4.072 4.340 0.032 0.000 0.235 74 R C 2.634 179.009 176.300 0.125 0.000 1.127 74 R CA 3.068 59.186 56.100 0.031 0.000 0.968 74 R CB -0.712 29.562 30.300 -0.044 0.000 0.861 74 R HN 0.437 8.601 8.270 0.006 0.110 0.440 75 M N -0.245 119.454 119.600 0.165 0.000 2.099 75 M HA -0.311 4.415 4.480 0.410 0.000 0.262 75 M C 2.121 178.719 176.300 0.498 0.000 1.067 75 M CA 3.639 59.163 55.300 0.374 0.000 1.124 75 M CB -0.116 32.678 32.600 0.323 0.000 1.353 75 M HN -0.076 8.258 8.290 0.095 0.013 0.410 76 A N -0.905 122.142 122.820 0.379 0.000 1.898 76 A HA -0.313 4.255 4.320 0.413 0.000 0.216 76 A C 2.054 179.781 177.584 0.238 0.000 1.181 76 A CA 3.322 55.572 52.037 0.355 0.000 0.620 76 A CB -0.950 18.273 19.000 0.372 0.000 0.819 76 A HN 0.030 8.378 8.150 0.331 0.000 0.442 77 D N -0.452 120.043 120.400 0.159 0.000 2.149 77 D HA -0.175 4.636 4.640 0.067 -0.130 0.201 77 D C 1.730 178.106 176.300 0.126 0.000 0.972 77 D CA 2.648 56.708 54.000 0.101 0.000 0.835 77 D CB 0.185 41.018 40.800 0.054 0.000 0.966 77 D HN -0.058 8.400 8.370 0.146 0.000 0.476 78 F N 0.368 120.311 119.950 -0.012 0.000 2.163 78 F HA -0.254 4.193 4.527 -0.133 0.000 0.297 78 F C 1.053 176.750 175.800 -0.172 0.000 1.094 78 F CA 3.211 61.128 58.000 -0.139 0.000 1.290 78 F CB 0.528 39.384 39.000 -0.240 0.000 1.017 78 F HN -0.138 8.225 8.300 0.293 0.112 0.483 79 W N -3.634 117.688 121.300 0.036 0.000 2.480 79 W HA -0.169 4.366 4.660 -0.208 0.000 0.299 79 W C 0.334 176.819 176.519 -0.057 0.000 1.187 79 W CA 2.116 59.427 57.345 -0.057 0.000 1.347 79 W CB 1.163 30.666 29.460 0.072 0.000 1.121 79 W HN -0.160 8.133 8.180 0.376 0.113 0.533 80 L N -2.415 118.957 121.223 0.248 0.000 2.272 80 L HA 0.428 4.843 4.340 0.125 0.000 0.289 80 L C 0.751 177.661 176.870 0.067 0.000 1.032 80 L CA -1.120 53.806 54.840 0.144 0.000 0.810 80 L CB 1.162 43.318 42.059 0.162 0.000 1.205 80 L HN -0.193 8.099 8.230 0.305 0.121 0.422 81 T N 0.449 115.019 114.554 0.026 0.000 2.852 81 T HA -0.127 4.219 4.350 -0.007 0.000 0.256 81 T C 0.927 175.631 174.700 0.007 0.000 1.038 81 T CA 1.204 63.304 62.100 -0.000 0.000 1.141 81 T CB 0.474 69.329 68.868 -0.020 0.000 0.869 81 T HN -0.031 8.226 8.240 0.029 0.000 0.439 82 E N 2.407 122.615 120.200 0.013 0.000 2.918 82 E HA -0.249 4.101 4.350 0.001 0.000 0.232 82 E C 0.446 177.048 176.600 0.004 0.000 1.073 82 E CA 0.905 57.309 56.400 0.007 0.000 0.949 82 E CB 0.084 29.789 29.700 0.008 0.000 0.937 82 E HN 0.233 8.604 8.360 0.018 0.000 0.536 83 K N 3.212 123.608 120.400 -0.006 0.000 2.360 83 K HA -0.243 4.065 4.320 -0.020 0.000 0.201 83 K C 0.655 177.244 176.600 -0.018 0.000 1.046 83 K CA 2.291 58.568 56.287 -0.016 0.000 0.940 83 K CB -0.549 31.940 32.500 -0.018 0.000 0.748 83 K HN 0.394 8.640 8.250 -0.007 0.000 0.465 84 D N -2.507 117.886 120.400 -0.010 0.000 2.240 84 D HA -0.011 4.621 4.640 -0.014 0.000 0.206 84 D C 0.865 177.165 176.300 0.000 0.000 0.963 84 D CA 1.695 55.690 54.000 -0.009 0.000 0.863 84 D CB 0.164 40.959 40.800 -0.009 0.000 0.973 84 D HN -0.176 8.134 8.370 -0.007 0.055 0.501 85 L N -0.269 120.959 121.223 0.009 0.000 2.240 85 L HA -0.247 4.107 4.340 0.022 0.000 0.211 85 L C 1.898 178.804 176.870 0.061 0.000 1.106 85 L CA 2.517 57.374 54.840 0.029 0.000 0.793 85 L CB 0.018 42.096 42.059 0.031 0.000 0.927 85 L HN -0.607 7.514 8.230 0.006 0.113 0.446 86 I N -0.669 119.923 120.570 0.036 0.000 2.127 86 I HA -0.427 3.806 4.170 0.106 0.000 0.241 86 I C -0.591 175.506 176.117 -0.033 0.000 1.075 86 I CA 6.433 67.742 61.300 0.014 0.000 1.334 86 I CB -2.710 35.248 38.000 -0.069 0.000 1.040 86 I HN -0.048 8.150 8.210 0.015 0.022 0.405 87 P HA -0.211 4.126 4.420 -0.138 0.000 0.216 87 P C 1.248 178.586 177.300 0.064 0.000 1.153 87 P CA 2.459 65.529 63.100 -0.049 0.000 0.844 87 P CB -0.417 31.253 31.700 -0.050 0.000 0.787 88 K N -1.585 118.848 120.400 0.054 0.000 2.026 88 K HA -0.351 3.991 4.320 0.037 0.000 0.208 88 K C 1.938 178.587 176.600 0.082 0.000 1.048 88 K CA 3.113 59.431 56.287 0.050 0.000 0.929 88 K CB -0.229 32.283 32.500 0.021 0.000 0.713 88 K HN -0.625 7.643 8.250 0.031 0.000 0.439 89 L N -2.192 119.113 121.223 0.135 0.000 2.079 89 L HA -0.354 3.992 4.340 0.011 0.000 0.210 89 L C 1.564 178.521 176.870 0.145 0.000 1.081 89 L CA 3.252 58.168 54.840 0.126 0.000 0.752 89 L CB -0.290 41.885 42.059 0.193 0.000 0.896 89 L HN -0.133 8.073 8.230 0.140 0.107 0.433 90 F N -7.005 112.932 119.950 -0.022 0.000 2.615 90 F HA -0.121 4.398 4.527 -0.014 0.000 0.297 90 F C 0.984 176.768 175.800 -0.026 0.000 1.124 90 F CA 1.989 59.980 58.000 -0.015 0.000 1.451 90 F CB -0.130 38.871 39.000 0.002 0.000 1.103 90 F HN -0.769 7.767 8.300 0.576 0.109 0.569 91 Q N -2.298 117.588 119.800 0.144 0.000 2.179 91 Q HA 0.034 4.405 4.340 0.052 0.000 0.213 91 Q C -0.706 175.296 176.000 0.003 0.000 0.833 91 Q CA 0.588 56.426 55.803 0.058 0.000 0.990 91 Q CB 1.315 30.083 28.738 0.051 0.000 1.132 91 Q HN -0.605 7.587 8.270 0.162 0.175 0.493 92 V N -1.456 118.444 119.914 -0.022 0.000 3.914 92 V HA -0.020 4.058 4.120 -0.070 0.000 0.187 92 V C 0.736 176.741 176.094 -0.149 0.000 1.258 92 V CA 1.086 63.342 62.300 -0.074 0.000 1.298 92 V CB 1.075 32.858 31.823 -0.066 0.000 1.453 92 V HN -0.258 7.753 8.190 -0.004 0.177 0.553 93 L N 0.539 121.656 121.223 -0.177 0.000 2.095 93 L HA -0.245 3.835 4.340 -0.433 0.000 0.204 93 L C 1.760 178.522 176.870 -0.180 0.000 1.080 93 L CA 3.187 57.864 54.840 -0.272 0.000 0.759 93 L CB -0.632 41.278 42.059 -0.249 0.000 0.914 93 L HN -0.687 7.462 8.230 -0.134 0.000 0.439 94 A N -0.499 122.229 122.820 -0.152 0.000 1.881 94 A HA -0.226 3.978 4.320 -0.195 0.000 0.219 94 A C -0.778 176.738 177.584 -0.112 0.000 1.215 94 A CA 4.584 56.519 52.037 -0.170 0.000 0.648 94 A CB -2.813 16.048 19.000 -0.232 0.000 0.832 94 A HN 0.541 8.600 8.150 -0.151 0.000 0.455 95 P HA -0.165 4.222 4.420 -0.055 0.000 0.217 95 P C 1.303 178.539 177.300 -0.106 0.000 1.151 95 P CA 1.737 64.791 63.100 -0.077 0.000 0.828 95 P CB -0.438 31.228 31.700 -0.058 0.000 0.788 96 R N -0.760 119.627 120.500 -0.189 0.000 2.096 96 R HA -0.281 3.945 4.340 -0.190 0.000 0.235 96 R C 2.735 178.868 176.300 -0.278 0.000 1.127 96 R CA 2.561 58.492 56.100 -0.280 0.000 0.968 96 R CB -0.369 29.659 30.300 -0.452 0.000 0.861 96 R HN -0.641 7.427 8.270 -0.202 0.081 0.440 97 Y N -2.814 117.421 120.300 -0.108 0.000 2.397 97 Y HA -0.090 4.449 4.550 -0.019 0.000 0.292 97 Y C 2.080 177.927 175.900 -0.089 0.000 1.115 97 Y CA 1.487 59.526 58.100 -0.102 0.000 1.208 97 Y CB -0.075 38.226 38.460 -0.266 0.000 1.046 97 Y HN 0.298 8.444 8.280 -0.206 0.011 0.552 98 K N -0.242 120.174 120.400 0.027 0.000 2.148 98 K HA -0.451 3.857 4.320 -0.020 0.000 0.213 98 K C 0.790 177.404 176.600 0.024 0.000 1.050 98 K CA 3.214 59.500 56.287 -0.002 0.000 0.932 98 K CB -0.393 32.093 32.500 -0.024 0.000 0.717 98 K HN -0.146 7.920 8.250 -0.010 0.178 0.462 99 D N -4.293 116.123 120.400 0.027 0.000 2.149 99 D HA -0.066 4.589 4.640 0.025 0.000 0.206 99 D C 0.318 176.657 176.300 0.066 0.000 0.967 99 D CA 1.324 55.343 54.000 0.032 0.000 0.848 99 D CB 0.837 41.645 40.800 0.013 0.000 0.998 99 D HN -0.473 7.894 8.370 0.011 0.010 0.474 100 Q N -0.947 118.918 119.800 0.110 0.000 2.410 100 Q HA -0.221 4.190 4.340 0.119 0.000 0.329 100 Q C 0.223 176.313 176.000 0.149 0.000 1.211 100 Q CA 1.651 57.552 55.803 0.164 0.000 1.015 100 Q CB 0.476 29.412 28.738 0.330 0.000 1.276 100 Q HN -0.459 7.811 8.270 0.102 0.062 0.436 101 T N 1.397 116.020 114.554 0.116 0.000 3.313 101 T HA 0.155 4.555 4.350 0.084 0.000 0.263 101 T C -0.781 173.942 174.700 0.040 0.000 0.983 101 T CA 0.079 62.224 62.100 0.074 0.000 0.963 101 T CB -0.315 68.575 68.868 0.036 0.000 1.141 101 T HN 0.255 8.559 8.240 0.106 0.000 0.526 102 G N 0.808 109.650 108.800 0.070 0.000 2.353 102 G HA2 -0.168 3.572 3.960 -0.368 0.000 0.615 102 G HA3 -0.168 3.677 3.960 -0.192 0.000 0.615 102 G C -1.138 173.543 174.900 -0.365 0.000 1.280 102 G CA -0.385 44.588 45.100 -0.213 0.000 1.000 102 G HN -0.550 7.810 8.290 0.231 0.069 0.516 103 G N -1.030 107.407 108.800 -0.604 0.000 2.269 103 G HA2 -0.311 3.378 3.960 -0.452 0.000 0.237 103 G HA3 -0.311 3.522 3.960 -0.212 0.000 0.237 103 G C -0.249 174.481 174.900 -0.285 0.000 0.761 103 G CA 0.659 45.509 45.100 -0.417 0.000 1.141 103 G HN 0.237 8.136 8.290 -0.651 0.000 0.319 104 Y N -1.010 119.173 120.300 -0.194 0.000 2.353 104 Y HA -0.019 4.364 4.550 -0.279 0.000 0.294 104 Y C 0.551 176.473 175.900 0.036 0.000 1.135 104 Y CA -0.204 57.658 58.100 -0.397 0.000 1.176 104 Y CB 0.516 38.378 38.460 -0.996 0.000 1.124 104 Y HN -0.084 7.687 8.280 -0.849 0.000 0.537 105 T N -5.206 109.392 114.554 0.073 0.000 2.952 105 T HA 0.294 4.695 4.350 0.085 0.000 0.286 105 T C -0.483 174.176 174.700 -0.068 0.000 1.024 105 T CA -1.312 60.780 62.100 -0.014 0.000 1.029 105 T CB 1.999 70.738 68.868 -0.215 0.000 1.094 105 T HN -0.751 7.608 8.240 -0.048 -0.149 0.515 106 R N 1.421 121.865 120.500 -0.094 0.000 2.621 106 R HA 0.356 4.636 4.340 -0.099 0.000 0.284 106 R C -2.275 173.944 176.300 -0.136 0.000 0.998 106 R CA -1.516 54.528 56.100 -0.093 0.000 0.895 106 R CB 3.805 34.080 30.300 -0.042 0.000 1.195 106 R HN 0.230 8.427 8.270 -0.122 0.000 0.450 107 M N 5.400 124.905 119.600 -0.158 0.000 2.238 107 M HA 0.229 4.686 4.480 -0.216 -0.107 0.350 107 M C -1.796 174.402 176.300 -0.170 0.000 1.138 107 M CA -0.489 54.683 55.300 -0.213 0.000 1.040 107 M CB 1.709 34.118 32.600 -0.318 0.000 1.639 107 M HN 0.301 8.505 8.290 -0.144 0.000 0.451 108 L N 5.257 126.386 121.223 -0.156 0.000 2.354 108 L HA 0.486 4.781 4.340 -0.075 0.000 0.269 108 L C -2.285 174.535 176.870 -0.083 0.000 1.005 108 L CA -0.943 53.841 54.840 -0.094 0.000 0.819 108 L CB 4.400 46.423 42.059 -0.059 0.000 1.311 108 L HN 0.890 8.918 8.230 -0.174 0.098 0.423 109 Q N 3.884 123.673 119.800 -0.017 0.000 2.241 109 Q HA 0.137 4.508 4.340 0.051 0.000 0.254 109 Q C -0.805 175.219 176.000 0.040 0.000 0.917 109 Q CA -0.455 55.376 55.803 0.048 0.000 0.919 109 Q CB 1.201 30.010 28.738 0.119 0.000 1.237 109 Q HN 0.208 8.474 8.270 -0.007 0.000 0.434 110 I N 0.906 121.507 120.570 0.052 0.000 2.894 110 I HA 0.713 4.901 4.170 0.031 0.000 0.302 110 I C -2.702 173.444 176.117 0.048 0.000 1.188 110 I CA -3.631 57.691 61.300 0.037 0.000 1.014 110 I CB 2.234 40.246 38.000 0.019 0.000 1.242 110 I HN -0.256 8.000 8.210 0.077 0.000 0.430 111 P HA 0.128 4.570 4.420 0.036 0.000 0.274 111 P C -1.541 175.777 177.300 0.030 0.000 1.260 111 P CA -0.521 62.598 63.100 0.032 0.000 0.793 111 P CB 0.962 32.675 31.700 0.022 0.000 1.048 112 N N -0.414 118.301 118.700 0.026 0.000 2.372 112 N HA 0.036 4.791 4.740 0.025 0.000 0.291 112 N C -0.023 175.496 175.510 0.016 0.000 1.024 112 N CA -0.344 52.719 53.050 0.023 0.000 0.873 112 N CB 1.378 39.880 38.487 0.025 0.000 1.206 112 N HN -0.021 8.373 8.380 0.024 0.000 0.486 113 R N 4.513 125.021 120.500 0.014 0.000 2.831 113 R HA 0.216 4.561 4.340 0.009 0.000 0.337 113 R C -1.386 174.920 176.300 0.009 0.000 1.200 113 R CA -0.507 55.598 56.100 0.010 0.000 1.088 113 R CB 0.325 30.629 30.300 0.008 0.000 1.397 113 R HN 0.260 8.539 8.270 0.015 0.000 0.581 114 S N -1.005 114.701 115.700 0.010 0.000 2.532 114 S HA 0.079 4.554 4.470 0.008 0.000 0.301 114 S C 0.449 175.053 174.600 0.008 0.000 1.083 114 S CA -1.164 57.042 58.200 0.009 0.000 1.025 114 S CB 1.408 64.615 63.200 0.012 0.000 1.056 114 S HN -0.673 7.676 8.310 0.012 -0.032 0.494 115 L N 3.485 124.712 121.223 0.007 0.000 1.991 115 L HA -0.243 4.100 4.340 0.005 0.000 0.221 115 L C 0.084 176.957 176.870 0.005 0.000 1.079 115 L CA 2.048 56.891 54.840 0.005 0.000 0.778 115 L CB 0.323 42.385 42.059 0.005 0.000 0.893 115 L HN 0.278 8.512 8.230 0.007 0.000 0.437 116 D N -2.308 118.096 120.400 0.006 0.000 2.256 116 D HA 0.012 4.654 4.640 0.004 0.000 0.250 116 D C -0.754 175.550 176.300 0.007 0.000 1.093 116 D CA -0.413 53.591 54.000 0.006 0.000 0.882 116 D CB 1.317 42.120 40.800 0.006 0.000 1.185 116 D HN -0.109 8.265 8.370 0.007 0.000 0.437 117 R N 2.491 122.994 120.500 0.005 0.000 2.566 117 R HA -0.213 4.132 4.340 0.008 0.000 0.273 117 R C -0.721 175.585 176.300 0.009 0.000 0.981 117 R CA 1.306 57.409 56.100 0.006 0.000 1.091 117 R CB 0.052 30.353 30.300 0.001 0.000 0.924 117 R HN 0.236 8.508 8.270 0.003 0.000 0.411 118 A N 1.030 123.859 122.820 0.015 0.000 2.594 118 A HA 0.057 4.389 4.320 0.020 0.000 0.291 118 A C -1.910 175.696 177.584 0.036 0.000 1.105 118 A CA -0.911 51.141 52.037 0.024 0.000 0.694 118 A CB 2.524 21.541 19.000 0.027 0.000 1.291 118 A HN -0.126 8.034 8.150 0.016 0.000 0.410 119 K N 1.704 122.136 120.400 0.053 0.000 2.404 119 K HA 0.178 4.550 4.320 0.086 0.000 0.257 119 K C -1.251 175.429 176.600 0.133 0.000 1.026 119 K CA -0.882 55.461 56.287 0.093 0.000 0.951 119 K CB -0.133 32.417 32.500 0.084 0.000 1.203 119 K HN 0.252 8.533 8.250 0.050 0.000 0.446 120 M N 4.512 124.184 119.600 0.119 0.000 2.644 120 M HA 0.579 5.116 4.480 0.095 0.000 0.316 120 M C -1.467 174.891 176.300 0.098 0.000 1.200 120 M CA -2.317 53.040 55.300 0.094 0.000 0.944 120 M CB 3.308 35.940 32.600 0.053 0.000 1.691 120 M HN 0.260 8.613 8.290 0.105 0.000 0.471 121 A N -0.739 122.102 122.820 0.035 0.000 2.587 121 A HA 0.490 4.859 4.320 -0.007 -0.053 0.293 121 A C -2.873 174.671 177.584 -0.066 0.000 1.087 121 A CA -0.955 51.062 52.037 -0.035 0.000 0.692 121 A CB 3.986 22.893 19.000 -0.155 0.000 1.291 121 A HN 0.568 8.806 8.150 0.023 -0.074 0.407 122 V N 0.296 120.160 119.914 -0.083 0.000 2.459 122 V HA 0.532 4.613 4.120 -0.065 0.000 0.295 122 V C -1.727 174.301 176.094 -0.110 0.000 1.029 122 V CA -1.059 61.196 62.300 -0.075 0.000 0.874 122 V CB 2.412 34.207 31.823 -0.047 0.000 0.985 122 V HN 0.443 8.470 8.190 -0.087 0.111 0.438 123 I N 7.244 127.747 120.570 -0.112 0.000 2.474 123 I HA 0.832 5.083 4.170 -0.159 -0.176 0.294 123 I C -2.656 173.386 176.117 -0.126 0.000 1.005 123 I CA -2.740 58.471 61.300 -0.148 0.000 1.113 123 I CB 3.495 41.382 38.000 -0.189 0.000 1.289 123 I HN 0.351 8.506 8.210 -0.090 0.000 0.436 124 E N 6.257 126.377 120.200 -0.133 0.000 2.352 124 E HA 0.441 4.846 4.350 -0.070 -0.097 0.280 124 E C -1.902 174.664 176.600 -0.057 0.000 0.930 124 E CA -2.075 54.281 56.400 -0.073 0.000 0.765 124 E CB 2.781 32.478 29.700 -0.005 0.000 1.219 124 E HN 0.181 8.453 8.360 -0.147 0.000 0.434 125 Y N 1.950 122.291 120.300 0.068 0.000 2.425 125 Y HA -0.153 4.485 4.550 0.146 0.000 0.331 125 Y C 0.770 176.751 175.900 0.134 0.000 1.157 125 Y CA 0.859 59.039 58.100 0.133 0.000 1.372 125 Y CB 1.020 39.577 38.460 0.162 0.000 1.253 125 Y HN -0.120 8.254 8.280 0.156 0.000 0.536 126 K N 4.706 125.348 120.400 0.403 0.000 1.981 126 K HA -0.281 4.139 4.320 0.165 0.000 0.220 126 K C -0.540 176.162 176.600 0.170 0.000 1.176 126 K CA 0.792 57.236 56.287 0.261 0.000 1.181 126 K CB -1.324 31.354 32.500 0.296 0.000 1.218 126 K HN 0.556 9.015 8.250 0.523 0.105 0.260 127 G N 3.491 112.352 108.800 0.101 0.000 2.885 127 G HA2 -0.145 3.815 3.960 0.001 0.000 0.233 127 G HA3 -0.145 3.773 3.960 -0.070 0.000 0.233 127 G C -2.238 172.672 174.900 0.016 0.000 2.964 127 G CA -0.318 44.786 45.100 0.008 0.000 0.824 127 G HN 0.174 8.510 8.290 0.121 0.028 0.441 128 N N -1.417 117.309 118.700 0.043 0.000 2.457 128 N HA 0.560 5.466 4.740 0.035 -0.145 0.290 128 N C -0.345 175.180 175.510 0.026 0.000 1.232 128 N CA -1.523 51.553 53.050 0.043 0.000 0.852 128 N CB 2.839 41.368 38.487 0.071 0.000 1.313 128 N HN -0.360 8.049 8.380 0.049 0.000 0.522 129 C N 0.716 120.031 119.300 0.025 0.000 2.513 129 C HA 0.378 4.847 4.460 0.014 0.000 0.281 129 C C -0.982 174.021 174.990 0.022 0.000 1.501 129 C CA -0.389 58.640 59.018 0.018 0.000 1.749 129 C CB -1.383 26.364 27.740 0.012 0.000 2.955 129 C HN 0.544 8.793 8.230 0.032 0.000 0.532 130 L N 2.648 123.886 121.223 0.026 0.000 2.334 130 L HA 0.426 4.780 4.340 0.024 0.000 0.275 130 L C -1.702 175.178 176.870 0.018 0.000 1.036 130 L CA -2.344 52.511 54.840 0.024 0.000 0.807 130 L CB 0.380 42.457 42.059 0.031 0.000 1.231 130 L HN -0.643 7.751 8.230 0.029 -0.147 0.438 131 P HA 0.253 4.679 4.420 0.010 0.000 0.271 131 P C -1.577 175.729 177.300 0.009 0.000 1.218 131 P CA -1.458 61.648 63.100 0.010 0.000 0.780 131 P CB -0.840 30.865 31.700 0.008 0.000 0.901 132 P HA 0.057 4.481 4.420 0.007 0.000 0.282 132 P C -1.426 175.877 177.300 0.005 0.000 1.286 132 P CA -0.215 62.889 63.100 0.006 0.000 0.777 132 P CB 0.293 31.997 31.700 0.006 0.000 1.184 133 L N -4.895 116.330 121.223 0.004 0.000 2.424 133 L HA 0.499 4.841 4.340 0.003 0.000 0.258 133 L C -2.610 174.262 176.870 0.003 0.000 0.995 133 L CA -2.857 51.985 54.840 0.003 0.000 0.821 133 L CB -0.102 41.958 42.059 0.002 0.000 1.383 133 L HN -0.238 7.994 8.230 0.004 0.000 0.410 134 P HA 0.138 4.560 4.420 0.004 0.000 0.270 134 P C -0.767 176.536 177.300 0.004 0.000 1.242 134 P CA -0.257 62.845 63.100 0.004 0.000 0.768 134 P CB -0.001 31.701 31.700 0.003 0.000 0.820 135 L N 2.790 124.016 121.223 0.005 0.000 2.439 135 L HA 0.375 4.719 4.340 0.006 0.000 0.269 135 L C -0.854 176.020 176.870 0.006 0.000 1.179 135 L CA -2.132 52.712 54.840 0.006 0.000 0.828 135 L CB -0.712 41.351 42.059 0.006 0.000 1.106 135 L HN -0.142 8.090 8.230 0.004 0.000 0.467 136 P HA 0.231 4.656 4.420 0.007 0.000 0.271 136 P C -0.616 176.688 177.300 0.008 0.000 1.233 136 P CA -0.309 62.796 63.100 0.008 0.000 0.764 136 P CB 0.641 32.348 31.700 0.011 0.000 0.825 137 S N 4.185 119.889 115.700 0.006 0.000 2.335 137 S HA -0.127 4.346 4.470 0.005 0.000 0.217 137 S C 1.034 175.638 174.600 0.006 0.000 1.032 137 S CA 0.968 59.172 58.200 0.005 0.000 0.985 137 S CB 0.125 63.328 63.200 0.004 0.000 0.896 137 S HN 0.271 8.585 8.310 0.006 0.000 0.445 138 G N 2.504 111.307 108.800 0.005 0.000 2.287 138 G HA2 -0.070 3.893 3.960 0.004 0.000 0.235 138 G HA3 -0.070 3.893 3.960 0.005 0.000 0.235 138 G C -1.156 173.748 174.900 0.006 0.000 1.258 138 G CA -0.667 44.437 45.100 0.005 0.000 0.884 138 G HN -0.083 8.210 8.290 0.005 0.000 0.518 139 P HA -0.053 4.371 4.420 0.007 0.000 0.234 139 P C -1.168 176.136 177.300 0.006 0.000 1.167 139 P CA 0.350 63.453 63.100 0.006 0.000 0.763 139 P CB 0.710 32.412 31.700 0.004 0.000 0.835 140 S N -0.841 114.862 115.700 0.005 0.000 2.532 140 S HA 0.322 4.796 4.470 0.006 0.000 0.299 140 S C -0.255 174.349 174.600 0.007 0.000 1.105 140 S CA -0.547 57.656 58.200 0.005 0.000 1.018 140 S CB 2.052 65.253 63.200 0.002 0.000 1.021 140 S HN -0.425 7.815 8.310 0.005 0.073 0.483 141 S N 5.017 120.723 115.700 0.009 0.000 3.066 141 S HA 0.103 4.579 4.470 0.010 0.000 0.235 141 S C -0.597 174.009 174.600 0.010 0.000 0.995 141 S CA -0.145 58.061 58.200 0.011 0.000 0.835 141 S CB 0.629 63.839 63.200 0.017 0.000 0.814 141 S HN 0.450 8.765 8.310 0.009 0.000 0.594 142 G N 0.000 108.806 108.800 0.010 0.000 5.446 142 G HA2 0.000 nan 3.960 nan 0.000 0.244 142 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 142 G CA 0.000 45.105 45.100 0.008 0.000 0.502 142 G HN 0.000 8.297 8.290 0.012 0.000 0.925