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 1wh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVDE PESMVNLAFV KNDSYEKGPD SVVVHVYVKE ICRDTSRVLF DATA SEQUENCE REQDFTLIFQ TRDGNFLRLH PGCGPHTTFR WQVKLRNLIE PEQCTFCFTA DATA SEQUENCE SRIDICLRKR QSQRWGGLEA PAARVGGASG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 2 S N 1.329 117.028 115.700 -0.003 0.000 2.548 2 S HA 0.153 4.622 4.470 -0.003 0.000 0.278 2 S C -1.614 172.984 174.600 -0.004 0.000 1.150 2 S CA -0.433 57.765 58.200 -0.003 0.000 0.907 2 S CB 2.393 65.591 63.200 -0.003 0.000 1.108 2 S HN 0.057 8.365 8.310 -0.003 0.000 0.459 3 S N 3.201 118.899 115.700 -0.004 0.000 2.707 3 S HA 0.207 4.674 4.470 -0.004 0.000 0.303 3 S C 0.015 174.613 174.600 -0.005 0.000 1.132 3 S CA 0.084 58.282 58.200 -0.004 0.000 1.046 3 S CB 0.584 63.781 63.200 -0.004 0.000 1.004 3 S HN 0.292 8.599 8.310 -0.004 0.000 0.483 4 G N 3.976 112.773 108.800 -0.005 0.000 2.699 4 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.686 4 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.686 4 G C -0.983 173.914 174.900 -0.005 0.000 1.301 4 G CA -0.725 44.372 45.100 -0.006 0.000 0.816 4 G HN 0.094 8.380 8.290 -0.005 0.000 0.595 5 S N -1.202 114.494 115.700 -0.006 0.000 3.614 5 S HA -0.280 4.186 4.470 -0.006 0.000 0.360 5 S C -0.569 174.028 174.600 -0.005 0.000 1.023 5 S CA 0.145 58.342 58.200 -0.005 0.000 1.114 5 S CB -0.195 63.002 63.200 -0.005 0.000 0.907 5 S HN 0.089 8.396 8.310 -0.006 0.000 0.470 6 S N -0.700 114.996 115.700 -0.006 0.000 2.626 6 S HA 0.057 4.524 4.470 -0.005 0.000 0.257 6 S C 0.517 175.113 174.600 -0.006 0.000 1.288 6 S CA 0.184 58.380 58.200 -0.006 0.000 0.980 6 S CB 0.817 64.013 63.200 -0.007 0.000 0.975 6 S HN -0.461 7.840 8.310 -0.007 0.004 0.577 7 G N 1.034 109.831 108.800 -0.006 0.000 2.992 7 G HA2 0.007 3.964 3.960 -0.005 0.000 0.195 7 G HA3 0.007 3.964 3.960 -0.005 0.000 0.195 7 G C -0.460 174.436 174.900 -0.007 0.000 2.032 7 G CA 0.057 45.154 45.100 -0.005 0.000 0.831 7 G HN 0.043 8.329 8.290 -0.006 0.000 0.647 8 V N 1.656 121.566 119.914 -0.007 0.000 3.032 8 V HA -0.083 4.033 4.120 -0.008 0.000 0.307 8 V C -0.868 175.220 176.094 -0.010 0.000 1.097 8 V CA 0.702 62.997 62.300 -0.008 0.000 1.191 8 V CB 0.926 32.744 31.823 -0.008 0.000 0.964 8 V HN -0.302 7.885 8.190 -0.006 0.000 0.494 9 D N 6.023 126.416 120.400 -0.012 0.000 2.471 9 D HA 0.220 4.852 4.640 -0.013 0.000 0.245 9 D C -0.790 175.500 176.300 -0.016 0.000 1.116 9 D CA -0.677 53.315 54.000 -0.014 0.000 0.853 9 D CB 0.903 41.694 40.800 -0.015 0.000 1.123 9 D HN 0.029 8.392 8.370 -0.012 0.000 0.540 10 E N 4.229 124.421 120.200 -0.015 0.000 2.404 10 E HA 0.087 4.427 4.350 -0.017 0.000 0.261 10 E C -0.498 176.090 176.600 -0.019 0.000 1.074 10 E CA -1.918 54.472 56.400 -0.016 0.000 0.917 10 E CB -0.005 29.688 29.700 -0.013 0.000 0.965 10 E HN 0.158 8.510 8.360 -0.013 0.000 0.433 11 P HA -0.070 4.333 4.420 -0.029 0.000 0.244 11 P C 0.076 177.364 177.300 -0.019 0.000 1.211 11 P CA 0.776 63.861 63.100 -0.024 0.000 0.760 11 P CB 0.151 31.836 31.700 -0.026 0.000 0.961 12 E N -0.805 119.386 120.200 -0.015 0.000 2.119 12 E HA -0.458 3.889 4.350 -0.004 0.000 0.221 12 E C 1.473 178.066 176.600 -0.012 0.000 1.062 12 E CA 2.886 59.281 56.400 -0.009 0.000 0.894 12 E CB -1.537 28.158 29.700 -0.009 0.000 0.785 12 E HN 0.268 8.497 8.360 -0.015 0.122 0.472 13 S N 0.285 115.974 115.700 -0.019 0.000 2.392 13 S HA -0.273 4.184 4.470 -0.021 0.000 0.232 13 S C 0.800 175.381 174.600 -0.033 0.000 1.041 13 S CA 1.821 60.005 58.200 -0.026 0.000 1.026 13 S CB -0.033 63.147 63.200 -0.034 0.000 0.845 13 S HN 0.087 8.385 8.310 -0.020 0.000 0.465 14 M N -0.491 119.087 119.600 -0.037 0.000 2.226 14 M HA -0.187 4.247 4.480 -0.077 0.000 0.324 14 M C -0.281 176.008 176.300 -0.019 0.000 1.112 14 M CA 0.708 55.977 55.300 -0.050 0.000 1.176 14 M CB 1.234 33.800 32.600 -0.056 0.000 1.430 14 M HN -0.389 7.749 8.290 -0.033 0.132 0.462 15 V N 1.541 121.448 119.914 -0.011 0.000 2.427 15 V HA 0.125 4.281 4.120 0.061 0.000 0.286 15 V C -1.278 174.872 176.094 0.092 0.000 1.034 15 V CA -0.736 61.606 62.300 0.070 0.000 0.893 15 V CB 1.407 33.328 31.823 0.162 0.000 0.982 15 V HN 0.115 8.265 8.190 -0.066 0.000 0.452 16 N N 6.482 125.232 118.700 0.084 0.000 2.437 16 N HA 0.199 5.134 4.740 0.072 -0.152 0.259 16 N C -0.786 174.788 175.510 0.106 0.000 0.983 16 N CA -0.539 52.560 53.050 0.081 0.000 0.937 16 N CB 1.038 39.559 38.487 0.057 0.000 1.122 16 N HN 0.218 8.645 8.380 0.078 0.000 0.499 17 L N 2.921 124.208 121.223 0.107 0.000 2.426 17 L HA 0.011 4.373 4.340 0.037 0.000 0.271 17 L C 0.714 177.723 176.870 0.233 0.000 1.169 17 L CA 0.255 55.145 54.840 0.082 0.000 0.836 17 L CB 0.462 42.471 42.059 -0.084 0.000 1.112 17 L HN 0.440 8.612 8.230 0.107 0.122 0.465 18 A N 2.758 125.714 122.820 0.226 0.000 2.035 18 A HA -0.024 4.455 4.320 0.264 0.000 0.208 18 A C -0.119 177.707 177.584 0.403 0.000 1.206 18 A CA 1.024 53.226 52.037 0.274 0.000 0.773 18 A CB 0.680 19.801 19.000 0.201 0.000 0.878 18 A HN 0.385 8.659 8.150 0.207 0.000 0.469 19 F N 0.083 120.111 119.950 0.130 0.000 2.585 19 F HA 0.363 5.023 4.527 0.223 0.000 0.319 19 F C -3.131 172.573 175.800 -0.160 0.000 1.165 19 F CA -1.076 56.965 58.000 0.068 0.000 0.949 19 F CB 2.156 41.174 39.000 0.031 0.000 1.218 19 F HN -0.544 7.897 8.300 0.235 0.000 0.453 20 V N 6.720 126.283 119.914 -0.586 0.000 2.487 20 V HA 0.121 3.647 4.120 -0.991 0.000 0.298 20 V C -1.451 174.249 176.094 -0.656 0.000 1.028 20 V CA -1.473 60.224 62.300 -1.004 0.000 0.860 20 V CB 3.125 34.005 31.823 -1.570 0.000 0.991 20 V HN 0.068 8.248 8.190 -0.016 0.000 0.427 21 K N 8.201 128.213 120.400 -0.647 0.000 2.361 21 K HA -0.159 4.145 4.320 -0.027 0.000 0.283 21 K C -1.575 174.866 176.600 -0.264 0.000 1.078 21 K CA -0.077 56.038 56.287 -0.287 0.000 1.041 21 K CB -0.977 31.377 32.500 -0.243 0.000 0.932 21 K HN 0.430 8.190 8.250 -0.818 0.000 0.462 22 N N 2.378 120.974 118.700 -0.174 0.000 2.934 22 N HA 0.604 5.292 4.740 -0.296 -0.125 0.253 22 N C -2.016 173.465 175.510 -0.048 0.000 1.466 22 N CA -0.930 52.054 53.050 -0.110 0.000 0.858 22 N CB 3.723 42.322 38.487 0.186 0.000 1.459 22 N HN -0.197 8.173 8.380 -0.017 0.000 0.532 23 D N -1.090 119.347 120.400 0.062 0.000 2.890 23 D HA 0.311 5.001 4.640 0.083 0.000 0.233 23 D C -1.521 174.851 176.300 0.119 0.000 1.306 23 D CA -0.440 53.610 54.000 0.083 0.000 0.929 23 D CB 3.207 44.036 40.800 0.049 0.000 1.512 23 D HN 0.459 8.804 8.370 0.163 0.122 0.568 24 S N 4.970 120.725 115.700 0.091 0.000 2.478 24 S HA 0.539 5.144 4.470 -0.051 -0.166 0.312 24 S C -0.985 173.607 174.600 -0.014 0.000 1.094 24 S CA -1.482 56.717 58.200 -0.002 0.000 1.081 24 S CB 1.498 64.695 63.200 -0.004 0.000 1.007 24 S HN 0.005 8.376 8.310 0.102 0.000 0.475 25 Y N 2.225 122.461 120.300 -0.106 0.000 2.487 25 Y HA 0.368 4.868 4.550 -0.082 0.000 0.337 25 Y C -1.213 174.618 175.900 -0.114 0.000 1.076 25 Y CA -2.035 56.002 58.100 -0.105 0.000 1.115 25 Y CB 1.726 40.113 38.460 -0.122 0.000 1.235 25 Y HN -0.145 7.831 8.280 -0.508 0.000 0.468 26 E N 2.611 122.819 120.200 0.013 0.000 2.220 26 E HA -0.082 4.137 4.350 -0.218 0.000 0.272 26 E C -0.855 175.752 176.600 0.013 0.000 1.099 26 E CA 0.413 56.762 56.400 -0.085 0.000 0.907 26 E CB -0.069 29.588 29.700 -0.071 0.000 1.022 26 E HN 0.204 8.615 8.360 0.085 0.000 0.428 27 K N 6.168 126.508 120.400 -0.099 0.000 2.166 27 K HA 0.195 4.588 4.320 0.122 0.000 0.245 27 K C -0.311 176.260 176.600 -0.049 0.000 0.967 27 K CA -1.068 55.219 56.287 0.001 0.000 0.863 27 K CB 2.616 35.100 32.500 -0.026 0.000 1.107 27 K HN 0.142 8.251 8.250 -0.236 0.000 0.436 28 G N 2.809 111.602 108.800 -0.011 0.000 2.586 28 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.308 28 G HA3 -0.298 3.639 3.960 -0.039 0.000 0.308 28 G C -0.948 173.924 174.900 -0.047 0.000 1.317 28 G CA 0.291 45.373 45.100 -0.029 0.000 0.922 28 G HN 0.305 8.611 8.290 0.026 0.000 0.551 29 P HA -0.087 4.309 4.420 -0.040 0.000 0.214 29 P C -1.171 176.085 177.300 -0.073 0.000 1.162 29 P CA 2.011 65.082 63.100 -0.048 0.000 0.874 29 P CB 0.585 32.264 31.700 -0.034 0.000 0.784 30 D N -4.385 115.963 120.400 -0.087 0.000 2.563 30 D HA 0.173 4.727 4.640 -0.144 0.000 0.237 30 D C -1.172 175.027 176.300 -0.167 0.000 1.282 30 D CA -0.611 53.318 54.000 -0.118 0.000 0.816 30 D CB 0.793 41.552 40.800 -0.069 0.000 1.066 30 D HN 0.076 8.401 8.370 -0.075 0.000 0.501 31 S N 0.814 116.416 115.700 -0.162 0.000 2.586 31 S HA 0.314 4.788 4.470 -0.194 -0.121 0.274 31 S C -1.260 173.176 174.600 -0.272 0.000 1.281 31 S CA 0.350 58.436 58.200 -0.190 0.000 1.035 31 S CB 1.460 64.579 63.200 -0.135 0.000 0.962 31 S HN -0.586 7.586 8.310 -0.130 0.060 0.512 32 V N 4.374 124.093 119.914 -0.325 0.000 2.509 32 V HA 0.260 4.250 4.120 -0.445 -0.137 0.289 32 V C -1.514 174.332 176.094 -0.413 0.000 1.026 32 V CA -0.355 61.698 62.300 -0.413 0.000 0.872 32 V CB 2.809 34.349 31.823 -0.472 0.000 1.017 32 V HN 0.019 8.036 8.190 -0.288 0.000 0.436 33 V N 8.197 127.745 119.914 -0.609 0.000 2.567 33 V HA 0.241 4.352 4.120 -0.269 -0.153 0.289 33 V C -1.003 174.896 176.094 -0.325 0.000 1.049 33 V CA -0.874 61.131 62.300 -0.491 0.000 0.969 33 V CB 1.696 33.135 31.823 -0.639 0.000 0.995 33 V HN -0.154 7.514 8.190 -0.871 0.000 0.471 34 V N 3.779 123.689 119.914 -0.007 0.000 2.604 34 V HA 0.255 4.552 4.120 0.106 -0.113 0.305 34 V C -1.624 174.729 176.094 0.431 0.000 1.043 34 V CA -1.223 61.173 62.300 0.161 0.000 0.888 34 V CB 2.491 34.396 31.823 0.136 0.000 0.995 34 V HN -0.153 8.049 8.190 0.021 0.000 0.429 35 H N 6.477 125.664 119.070 0.195 0.000 2.718 35 H HA 0.672 5.591 4.556 0.220 -0.231 0.295 35 H C -0.236 175.257 175.328 0.276 0.000 1.051 35 H CA -2.369 53.830 56.048 0.252 0.000 1.260 35 H CB 1.892 31.846 29.762 0.320 0.000 1.403 35 H HN 0.687 9.075 8.280 0.384 0.122 0.488 36 V N 6.479 126.597 119.914 0.340 0.000 2.432 36 V HA -0.103 4.156 4.120 0.230 0.000 0.275 36 V C -0.504 175.821 176.094 0.385 0.000 1.043 36 V CA 0.119 62.591 62.300 0.286 0.000 0.925 36 V CB 0.521 32.473 31.823 0.214 0.000 0.985 36 V HN 0.418 8.658 8.190 0.260 0.107 0.466 37 Y N 9.081 129.445 120.300 0.105 0.000 2.585 37 Y HA 0.079 4.677 4.550 0.081 0.000 0.354 37 Y C -0.913 175.080 175.900 0.155 0.000 1.024 37 Y CA -1.468 56.691 58.100 0.098 0.000 1.321 37 Y CB -1.385 37.123 38.460 0.079 0.000 1.151 37 Y HN 0.479 8.938 8.280 0.297 0.000 0.525 38 V N 2.975 123.006 119.914 0.195 0.000 3.106 38 V HA 0.162 4.446 4.120 0.273 0.000 0.280 38 V C -3.009 173.064 176.094 -0.035 0.000 1.525 38 V CA -1.680 60.682 62.300 0.104 0.000 0.999 38 V CB 3.674 35.388 31.823 -0.182 0.000 1.186 38 V HN -0.005 8.258 8.190 0.121 0.000 0.448 39 K N 4.800 125.179 120.400 -0.035 0.000 2.263 39 K HA 0.396 4.673 4.320 -0.071 0.000 0.249 39 K C -1.351 175.202 176.600 -0.077 0.000 1.076 39 K CA -2.058 54.196 56.287 -0.055 0.000 0.884 39 K CB 2.464 34.951 32.500 -0.022 0.000 1.394 39 K HN 0.459 8.719 8.250 0.016 0.000 0.476 40 E N -3.732 116.425 120.200 -0.072 0.000 2.360 40 E HA -0.419 3.886 4.350 -0.074 0.000 0.238 40 E C -1.057 175.480 176.600 -0.105 0.000 1.186 40 E CA 1.141 57.497 56.400 -0.073 0.000 0.719 40 E CB -1.991 27.687 29.700 -0.037 0.000 1.236 40 E HN 0.425 8.746 8.360 -0.065 0.000 0.386 41 I N -3.225 117.244 120.570 -0.168 0.000 2.577 41 I HA 0.030 4.259 4.170 -0.135 -0.140 0.300 41 I C -0.186 175.764 176.117 -0.279 0.000 0.990 41 I CA -0.433 60.732 61.300 -0.225 0.000 1.283 41 I CB 2.123 39.918 38.000 -0.343 0.000 1.411 41 I HN -0.302 7.796 8.210 -0.171 0.009 0.515 42 C N 6.938 126.103 119.300 -0.226 0.000 2.200 42 C HA 0.129 4.462 4.460 -0.211 0.000 0.328 42 C C 0.277 175.080 174.990 -0.313 0.000 1.148 42 C CA -1.414 57.477 59.018 -0.212 0.000 1.624 42 C CB -0.099 27.583 27.740 -0.096 0.000 2.167 42 C HN 0.141 8.293 8.230 -0.129 0.000 0.484 43 R N 5.258 125.492 120.500 -0.442 0.000 2.285 43 R HA -0.185 3.714 4.340 -0.735 0.000 0.213 43 R C -0.208 176.059 176.300 -0.055 0.000 1.068 43 R CA 2.316 58.164 56.100 -0.418 0.000 1.004 43 R CB -0.381 29.724 30.300 -0.325 0.000 0.873 43 R HN 0.330 8.366 8.270 -0.391 0.000 0.467 44 D N -3.371 116.996 120.400 -0.056 0.000 2.183 44 D HA -0.035 4.625 4.640 0.034 0.000 0.205 44 D C 0.932 177.252 176.300 0.033 0.000 0.962 44 D CA 2.004 56.007 54.000 0.006 0.000 0.849 44 D CB 0.393 41.185 40.800 -0.013 0.000 0.978 44 D HN -0.143 8.091 8.370 -0.106 0.073 0.488 45 T N -3.399 111.165 114.554 0.017 0.000 3.215 45 T HA 0.092 4.463 4.350 0.036 0.000 0.271 45 T C -0.453 174.293 174.700 0.077 0.000 1.012 45 T CA -0.173 61.946 62.100 0.031 0.000 0.899 45 T CB 0.813 69.681 68.868 0.000 0.000 1.089 45 T HN -0.663 7.567 8.240 -0.017 0.000 0.552 46 S N 2.343 118.134 115.700 0.151 0.000 2.659 46 S HA 0.656 5.437 4.470 0.262 -0.154 0.312 46 S C -1.065 173.799 174.600 0.440 0.000 1.114 46 S CA -0.486 57.912 58.200 0.330 0.000 1.063 46 S CB 1.948 65.410 63.200 0.436 0.000 0.996 46 S HN -0.874 7.436 8.310 0.128 0.077 0.478 47 R N 3.825 124.425 120.500 0.168 0.000 0.000 47 R HA 0.369 4.625 4.340 -0.141 0.000 0.000 47 R C -2.787 173.159 176.300 -0.590 0.000 0.000 47 R CA -2.046 53.921 56.100 -0.223 0.000 0.000 47 R CB 2.894 33.082 30.300 -0.187 0.000 0.000 47 R HN 0.772 9.030 8.270 0.116 0.081 0.000 48 V N -0.536 118.594 119.914 -1.307 0.000 2.612 48 V HA 0.283 4.189 4.120 -0.547 -0.114 0.301 48 V C -1.193 174.334 176.094 -0.946 0.000 1.059 48 V CA -1.342 60.348 62.300 -1.018 0.000 0.886 48 V CB 2.259 33.427 31.823 -1.090 0.000 1.007 48 V HN 0.040 7.111 8.190 -1.865 0.000 0.426 49 L N 6.594 127.481 121.223 -0.560 0.000 2.257 49 L HA 0.270 4.405 4.340 -0.342 0.000 0.290 49 L C -1.346 175.351 176.870 -0.289 0.000 1.044 49 L CA -1.101 53.522 54.840 -0.363 0.000 0.810 49 L CB -0.112 41.841 42.059 -0.177 0.000 1.193 49 L HN 0.804 8.696 8.230 -0.400 0.097 0.425 50 F N 4.633 124.617 119.950 0.056 0.000 2.350 50 F HA 0.069 4.690 4.527 0.157 0.000 0.365 50 F C -0.323 175.521 175.800 0.074 0.000 1.122 50 F CA -0.508 57.550 58.000 0.095 0.000 1.139 50 F CB 0.094 39.142 39.000 0.080 0.000 1.220 50 F HN 0.229 8.490 8.300 -0.065 0.000 0.499 51 R N 3.527 124.180 120.500 0.254 0.000 2.527 51 R HA 0.159 4.570 4.340 0.119 0.000 0.243 51 R C 0.010 176.394 176.300 0.140 0.000 1.206 51 R CA -1.513 54.675 56.100 0.147 0.000 1.134 51 R CB 1.617 31.967 30.300 0.085 0.000 1.347 51 R HN -0.026 8.423 8.270 0.298 0.000 0.580 52 E N -0.688 119.563 120.200 0.085 0.000 2.122 52 E HA -0.168 4.227 4.350 0.076 0.000 0.190 52 E C 0.113 176.747 176.600 0.056 0.000 0.977 52 E CA 2.578 59.018 56.400 0.066 0.000 0.820 52 E CB 0.497 30.221 29.700 0.040 0.000 0.770 52 E HN 0.299 8.698 8.360 0.065 0.000 0.462 53 Q N -1.713 118.109 119.800 0.036 0.000 2.135 53 Q HA 0.125 4.461 4.340 -0.007 0.000 0.231 53 Q C -2.231 173.773 176.000 0.006 0.000 0.817 53 Q CA -0.583 55.221 55.803 0.001 0.000 1.073 53 Q CB 1.059 29.778 28.738 -0.032 0.000 1.176 53 Q HN 0.264 8.555 8.270 0.035 0.000 0.478 54 D N -4.604 115.839 120.400 0.071 0.000 2.809 54 D HA 0.290 5.054 4.640 0.084 -0.074 0.336 54 D C -2.255 174.177 176.300 0.218 0.000 1.367 54 D CA -0.656 53.389 54.000 0.075 0.000 0.815 54 D CB 2.440 43.217 40.800 -0.039 0.000 1.381 54 D HN -0.615 7.751 8.370 0.105 0.067 0.471 55 F N -5.186 114.753 119.950 -0.019 0.000 2.749 55 F HA 0.617 5.303 4.527 0.012 -0.152 0.339 55 F C -2.186 173.546 175.800 -0.114 0.000 1.211 55 F CA -0.569 57.429 58.000 -0.004 0.000 1.099 55 F CB 2.320 41.402 39.000 0.137 0.000 1.359 55 F HN -0.128 8.051 8.300 -0.201 0.000 0.549 56 T N 6.938 121.368 114.554 -0.207 0.000 2.867 56 T HA 0.485 4.772 4.350 -0.458 -0.212 0.282 56 T C -1.710 172.914 174.700 -0.127 0.000 1.000 56 T CA -0.247 61.691 62.100 -0.269 0.000 1.042 56 T CB 1.826 70.588 68.868 -0.177 0.000 0.973 56 T HN 0.536 8.727 8.240 -0.082 0.000 0.465 57 L N 6.650 127.856 121.223 -0.027 0.000 2.345 57 L HA 0.490 4.827 4.340 -0.005 0.000 0.274 57 L C -2.329 174.596 176.870 0.091 0.000 0.999 57 L CA -0.495 54.419 54.840 0.123 0.000 0.849 57 L CB 2.476 44.802 42.059 0.444 0.000 1.220 57 L HN 0.554 8.630 8.230 -0.056 0.120 0.422 58 I N 9.331 129.909 120.570 0.013 0.000 2.312 58 I HA 0.834 5.197 4.170 -0.103 -0.254 0.290 58 I C -1.559 174.633 176.117 0.124 0.000 1.008 58 I CA -1.316 59.970 61.300 -0.022 0.000 1.226 58 I CB 0.640 38.609 38.000 -0.052 0.000 1.371 58 I HN 0.292 8.470 8.210 -0.053 0.000 0.468 59 F N 4.657 124.680 119.950 0.122 0.000 2.628 59 F HA 0.529 5.131 4.527 0.125 0.000 0.309 59 F C -2.541 173.293 175.800 0.058 0.000 1.108 59 F CA -2.196 55.886 58.000 0.137 0.000 0.971 59 F CB 2.952 42.119 39.000 0.278 0.000 1.279 59 F HN 0.287 8.338 8.300 -0.415 0.000 0.441 60 Q N 3.660 123.614 119.800 0.256 0.000 2.398 60 Q HA 0.347 4.654 4.340 -0.054 0.000 0.251 60 Q C -0.774 175.326 176.000 0.166 0.000 0.999 60 Q CA -0.859 54.991 55.803 0.078 0.000 0.874 60 Q CB 1.708 30.407 28.738 -0.064 0.000 1.215 60 Q HN 0.248 8.654 8.270 0.226 0.000 0.470 61 T N 4.333 119.046 114.554 0.265 0.000 2.928 61 T HA 0.247 4.736 4.350 0.017 -0.129 0.284 61 T C -0.387 174.363 174.700 0.083 0.000 1.008 61 T CA -1.456 60.703 62.100 0.099 0.000 1.057 61 T CB 1.370 70.177 68.868 -0.102 0.000 1.018 61 T HN 0.389 8.883 8.240 0.423 0.000 0.493 62 R N 2.471 122.985 120.500 0.023 0.000 2.642 62 R HA 0.361 4.722 4.340 0.035 0.000 0.435 62 R C -1.164 175.155 176.300 0.033 0.000 1.046 62 R CA -1.289 54.822 56.100 0.018 0.000 1.103 62 R CB 0.737 31.020 30.300 -0.028 0.000 1.425 62 R HN 0.062 8.325 8.270 -0.011 0.000 0.586 63 D N 1.754 122.194 120.400 0.066 0.000 2.380 63 D HA 0.116 4.784 4.640 0.046 0.000 0.230 63 D C 0.933 177.306 176.300 0.121 0.000 1.154 63 D CA -0.809 53.239 54.000 0.080 0.000 0.859 63 D CB 1.321 42.172 40.800 0.085 0.000 1.045 63 D HN -0.886 7.528 8.370 0.072 0.000 0.495 64 G N 6.447 115.295 108.800 0.079 0.000 2.606 64 G HA2 -0.495 3.515 3.960 0.083 0.000 0.223 64 G HA3 -0.495 3.497 3.960 0.052 0.000 0.223 64 G C 1.335 176.287 174.900 0.087 0.000 1.106 64 G CA 2.391 47.537 45.100 0.076 0.000 0.745 64 G HN 0.558 8.880 8.290 0.053 0.000 0.597 65 N N 2.233 120.987 118.700 0.091 0.000 2.120 65 N HA -0.269 4.498 4.740 0.045 0.000 0.188 65 N C 2.156 177.726 175.510 0.099 0.000 1.024 65 N CA 2.601 55.697 53.050 0.077 0.000 0.852 65 N CB -0.302 38.229 38.487 0.072 0.000 1.003 65 N HN -0.052 8.663 8.380 0.086 -0.283 0.424 66 F N 1.270 121.230 119.950 0.017 0.000 2.270 66 F HA -0.153 4.373 4.527 -0.002 0.000 0.295 66 F C 1.230 177.041 175.800 0.019 0.000 1.087 66 F CA 2.227 60.234 58.000 0.012 0.000 1.365 66 F CB 0.491 39.505 39.000 0.024 0.000 1.056 66 F HN -0.012 8.360 8.300 0.286 0.100 0.506 67 L N -0.849 120.581 121.223 0.346 0.000 2.005 67 L HA -0.487 4.059 4.340 0.343 0.000 0.207 67 L C 2.362 179.316 176.870 0.141 0.000 1.072 67 L CA 3.112 58.113 54.840 0.269 0.000 0.744 67 L CB -0.354 41.836 42.059 0.219 0.000 0.895 67 L HN 0.423 8.732 8.230 0.312 0.108 0.433 68 R N -2.265 118.286 120.500 0.084 0.000 2.153 68 R HA -0.400 3.965 4.340 0.042 0.000 0.252 68 R C 2.002 178.290 176.300 -0.021 0.000 1.158 68 R CA 3.229 59.348 56.100 0.031 0.000 0.975 68 R CB -0.172 30.137 30.300 0.016 0.000 0.871 68 R HN 0.114 8.319 8.270 0.097 0.123 0.450 69 L N -3.447 117.729 121.223 -0.079 0.000 2.042 69 L HA -0.238 3.985 4.340 -0.194 0.000 0.210 69 L C 0.988 177.681 176.870 -0.295 0.000 1.076 69 L CA 2.201 56.908 54.840 -0.221 0.000 0.749 69 L CB 0.233 42.070 42.059 -0.370 0.000 0.893 69 L HN -0.372 7.807 8.230 -0.060 0.015 0.432 70 H N -2.466 116.514 119.070 -0.149 0.000 2.746 70 H HA 0.389 4.890 4.556 -0.092 0.000 0.269 70 H C -1.775 173.556 175.328 0.006 0.000 1.248 70 H CA -2.953 53.039 56.048 -0.093 0.000 1.258 70 H CB 0.142 29.809 29.762 -0.158 0.000 1.441 70 H HN -0.246 7.977 8.280 0.078 0.103 0.508 71 P HA -0.059 4.408 4.420 0.078 0.000 0.272 71 P C 0.846 178.209 177.300 0.105 0.000 1.223 71 P CA 0.406 63.550 63.100 0.073 0.000 0.784 71 P CB 0.776 32.494 31.700 0.030 0.000 0.923 72 G N 1.578 110.438 108.800 0.100 0.000 2.253 72 G HA2 -0.287 3.724 3.960 0.085 0.000 0.251 72 G HA3 -0.287 3.731 3.960 0.096 0.000 0.251 72 G C -0.238 174.745 174.900 0.138 0.000 0.998 72 G CA 0.051 45.213 45.100 0.103 0.000 0.621 72 G HN 0.496 8.839 8.290 0.088 0.000 0.524 73 C N -0.139 119.275 119.300 0.191 0.000 2.380 73 C HA 0.059 4.640 4.460 0.202 0.000 0.393 73 C C -0.687 174.435 174.990 0.219 0.000 1.284 73 C CA -0.600 58.567 59.018 0.248 0.000 2.033 73 C CB 2.534 30.539 27.740 0.442 0.000 2.165 73 C HN -0.530 7.708 8.230 0.193 0.108 0.540 74 G N -1.208 107.708 108.800 0.193 0.000 2.870 74 G HA2 0.336 4.333 3.960 0.062 0.000 0.299 74 G HA3 0.336 4.258 3.960 -0.064 0.000 0.299 74 G C -1.958 172.896 174.900 -0.078 0.000 1.324 74 G CA -0.276 44.841 45.100 0.029 0.000 0.808 74 G HN -0.368 8.033 8.290 0.184 0.000 0.535 75 P HA 0.184 4.836 4.420 -0.058 -0.266 0.221 75 P C -0.544 176.617 177.300 -0.232 0.000 1.150 75 P CA 0.934 63.901 63.100 -0.221 0.000 0.800 75 P CB 0.693 32.250 31.700 -0.239 0.000 0.787 76 H N -7.530 111.493 119.070 -0.079 0.000 2.526 76 H HA 0.100 4.591 4.556 -0.108 0.000 0.274 76 H C -0.235 174.976 175.328 -0.196 0.000 0.999 76 H CA -2.464 53.517 56.048 -0.112 0.000 1.157 76 H CB -1.585 28.134 29.762 -0.070 0.000 1.407 76 H HN -0.205 7.342 8.280 -1.176 0.027 0.568 77 T N 5.521 120.016 114.554 -0.099 0.000 2.749 77 T HA 0.019 4.261 4.350 -0.180 0.000 0.295 77 T C -0.837 173.358 174.700 -0.843 0.000 0.936 77 T CA 0.276 62.166 62.100 -0.350 0.000 1.060 77 T CB 0.679 69.373 68.868 -0.291 0.000 0.904 77 T HN -0.660 7.294 8.240 -0.142 0.201 0.500 78 T N 8.605 122.839 114.554 -0.534 0.000 2.916 78 T HA -0.075 3.986 4.350 -0.483 0.000 0.303 78 T C -1.410 172.941 174.700 -0.582 0.000 1.025 78 T CA 1.422 63.227 62.100 -0.491 0.000 1.142 78 T CB 0.337 69.069 68.868 -0.227 0.000 0.947 78 T HN 0.499 8.545 8.240 -0.324 0.000 0.544 79 F N 5.788 125.595 119.950 -0.239 0.000 2.427 79 F HA 0.482 5.045 4.527 -0.228 -0.172 0.348 79 F C -1.384 174.209 175.800 -0.346 0.000 1.125 79 F CA -1.754 56.043 58.000 -0.338 0.000 0.989 79 F CB 2.225 40.895 39.000 -0.551 0.000 1.165 79 F HN -0.244 7.818 8.300 -0.397 0.000 0.442 80 R N 3.060 123.560 120.500 -0.000 0.000 2.310 80 R HA 0.348 4.798 4.340 -0.045 -0.137 0.324 80 R C -1.908 174.450 176.300 0.095 0.000 0.955 80 R CA -1.480 54.617 56.100 -0.005 0.000 0.830 80 R CB 2.924 33.215 30.300 -0.015 0.000 1.154 80 R HN 0.983 9.184 8.270 0.062 0.106 0.458 81 W N 9.282 130.500 121.300 -0.137 0.000 2.282 81 W HA 0.360 4.969 4.660 -0.086 0.000 0.322 81 W C -1.833 174.565 176.519 -0.201 0.000 1.011 81 W CA -2.433 54.845 57.345 -0.113 0.000 1.392 81 W CB 0.906 30.345 29.460 -0.035 0.000 1.215 81 W HN 0.805 8.954 8.180 0.140 0.115 0.394 82 Q N 7.445 127.090 119.800 -0.257 0.000 2.257 82 Q HA 0.154 4.169 4.340 -0.542 0.000 0.255 82 Q C -1.490 174.122 176.000 -0.647 0.000 0.920 82 Q CA -0.872 54.665 55.803 -0.443 0.000 0.927 82 Q CB 1.954 30.559 28.738 -0.222 0.000 1.229 82 Q HN 0.274 8.515 8.270 -0.048 0.000 0.433 83 V N 6.791 126.181 119.914 -0.873 0.000 2.540 83 V HA 0.221 4.024 4.120 -0.528 0.000 0.302 83 V C -1.699 174.182 176.094 -0.356 0.000 1.035 83 V CA -1.009 60.865 62.300 -0.710 0.000 0.873 83 V CB 3.083 34.304 31.823 -1.003 0.000 0.992 83 V HN -0.023 7.572 8.190 -0.991 0.000 0.428 84 K N 7.686 127.965 120.400 -0.201 0.000 2.263 84 K HA 0.104 4.351 4.320 -0.123 0.000 0.282 84 K C -1.035 175.500 176.600 -0.108 0.000 1.089 84 K CA -0.814 55.396 56.287 -0.128 0.000 0.907 84 K CB 0.305 32.742 32.500 -0.106 0.000 1.148 84 K HN 0.376 8.513 8.250 -0.189 0.000 0.470 85 L N 8.411 129.571 121.223 -0.105 0.000 2.325 85 L HA 0.245 4.604 4.340 -0.247 -0.167 0.284 85 L C 0.377 177.023 176.870 -0.373 0.000 1.089 85 L CA -0.051 54.642 54.840 -0.245 0.000 0.836 85 L CB -0.154 41.801 42.059 -0.172 0.000 1.184 85 L HN -0.292 7.897 8.230 -0.067 0.000 0.444 86 R N 2.598 122.829 120.500 -0.449 0.000 2.119 86 R HA -0.364 3.828 4.340 -0.246 0.000 0.246 86 R C -0.093 175.953 176.300 -0.422 0.000 1.146 86 R CA 2.175 58.048 56.100 -0.377 0.000 0.962 86 R CB 0.147 30.238 30.300 -0.348 0.000 0.863 86 R HN 0.422 8.429 8.270 -0.439 0.000 0.442 87 N N -4.315 113.961 118.700 -0.707 0.000 2.443 87 N HA 0.059 4.622 4.740 -0.294 0.000 0.293 87 N C -0.531 174.800 175.510 -0.298 0.000 1.159 87 N CA -1.345 51.416 53.050 -0.482 0.000 0.904 87 N CB 1.626 39.793 38.487 -0.534 0.000 1.214 87 N HN -0.435 7.238 8.380 -1.164 0.008 0.513 88 L N -0.554 120.606 121.223 -0.106 0.000 2.468 88 L HA 0.070 4.492 4.340 -0.028 -0.099 0.253 88 L C 0.123 177.045 176.870 0.086 0.000 1.237 88 L CA 1.055 55.887 54.840 -0.013 0.000 0.823 88 L CB 0.912 42.973 42.059 0.004 0.000 1.124 88 L HN 0.281 8.458 8.230 -0.089 0.000 0.504 89 I N -6.365 114.263 120.570 0.097 0.000 3.334 89 I HA 0.345 4.607 4.170 0.153 0.000 0.316 89 I C -2.099 174.059 176.117 0.069 0.000 1.251 89 I CA -1.354 60.023 61.300 0.130 0.000 0.929 89 I CB 3.609 41.721 38.000 0.187 0.000 1.317 89 I HN 0.519 8.770 8.210 0.067 0.000 0.479 90 E N -0.535 119.685 120.200 0.033 0.000 2.173 90 E HA 0.558 4.921 4.350 0.022 0.000 0.249 90 E C -0.840 175.739 176.600 -0.035 0.000 0.923 90 E CA -3.101 53.301 56.400 0.003 0.000 0.754 90 E CB 0.868 30.559 29.700 -0.014 0.000 1.177 90 E HN 0.391 8.664 8.360 0.025 0.102 0.430 91 P HA -0.075 4.301 4.420 -0.072 0.000 0.223 91 P C -0.430 176.883 177.300 0.022 0.000 1.151 91 P CA 1.086 64.209 63.100 0.038 0.000 0.787 91 P CB 0.391 32.201 31.700 0.184 0.000 0.788 92 E N -3.148 117.066 120.200 0.024 0.000 2.333 92 E HA -0.201 4.186 4.350 0.063 0.000 0.198 92 E C 0.621 177.215 176.600 -0.010 0.000 1.007 92 E CA 1.501 57.918 56.400 0.028 0.000 0.845 92 E CB -0.576 29.139 29.700 0.025 0.000 0.766 92 E HN 0.334 8.672 8.360 0.024 0.036 0.507 93 Q N -4.089 115.669 119.800 -0.070 0.000 2.245 93 Q HA 0.050 4.352 4.340 -0.063 0.000 0.236 93 Q C 0.339 176.215 176.000 -0.207 0.000 0.842 93 Q CA -0.392 55.351 55.803 -0.100 0.000 0.945 93 Q CB 1.706 30.392 28.738 -0.087 0.000 1.122 93 Q HN -0.684 7.365 8.270 -0.084 0.170 0.506 94 C N 0.772 119.843 119.300 -0.382 0.000 2.703 94 C HA -0.165 4.050 4.460 -0.647 -0.143 0.411 94 C C -0.091 174.478 174.990 -0.702 0.000 1.290 94 C CA 1.824 60.325 59.018 -0.861 0.000 2.054 94 C CB 0.884 27.549 27.740 -1.792 0.000 2.732 94 C HN -0.575 7.339 8.230 -0.305 0.134 0.650 95 T N 0.385 114.616 114.554 -0.539 0.000 2.916 95 T HA 0.301 4.876 4.350 0.375 0.000 0.305 95 T C -2.259 172.715 174.700 0.455 0.000 1.119 95 T CA -1.203 60.958 62.100 0.102 0.000 1.008 95 T CB 2.655 71.512 68.868 -0.017 0.000 1.129 95 T HN 0.362 8.218 8.240 -0.639 0.000 0.480 96 F N 0.588 120.738 119.950 0.332 0.000 2.539 96 F HA 0.896 5.638 4.527 0.134 -0.134 0.318 96 F C -1.745 174.029 175.800 -0.043 0.000 1.135 96 F CA -2.221 55.863 58.000 0.139 0.000 0.915 96 F CB 2.791 41.807 39.000 0.027 0.000 1.176 96 F HN -0.074 8.397 8.300 0.285 0.000 0.440 97 C N 4.608 123.782 119.300 -0.209 0.000 2.701 97 C HA 0.300 4.562 4.460 -0.330 0.000 0.336 97 C C -1.578 173.296 174.990 -0.194 0.000 1.123 97 C CA -0.801 58.067 59.018 -0.250 0.000 1.326 97 C CB 3.779 31.432 27.740 -0.145 0.000 1.833 97 C HN 0.757 8.941 8.230 -0.076 0.000 0.473 98 F N 5.088 125.041 119.950 0.004 0.000 2.444 98 F HA -0.038 4.487 4.527 -0.003 0.000 0.331 98 F C -0.226 175.549 175.800 -0.042 0.000 1.167 98 F CA 1.104 59.096 58.000 -0.013 0.000 1.262 98 F CB 0.791 39.775 39.000 -0.026 0.000 1.196 98 F HN 0.301 8.757 8.300 0.261 0.000 0.583 99 T N -0.389 114.241 114.554 0.127 0.000 2.724 99 T HA 0.269 4.640 4.350 0.034 0.000 0.274 99 T C -0.011 174.701 174.700 0.020 0.000 0.984 99 T CA -2.355 59.766 62.100 0.035 0.000 1.024 99 T CB 1.750 70.596 68.868 -0.037 0.000 1.320 99 T HN 0.397 8.642 8.240 0.147 0.084 0.555 100 A N 0.663 123.477 122.820 -0.010 0.000 1.877 100 A HA -0.133 4.178 4.320 -0.017 0.000 0.218 100 A C 0.486 178.054 177.584 -0.026 0.000 1.301 100 A CA 2.573 54.598 52.037 -0.020 0.000 0.699 100 A CB -0.187 18.796 19.000 -0.029 0.000 0.844 100 A HN 0.262 8.401 8.150 -0.018 0.000 0.464 101 S N -5.025 110.651 115.700 -0.039 0.000 2.749 101 S HA 0.152 4.599 4.470 -0.039 0.000 0.246 101 S C -1.281 173.295 174.600 -0.040 0.000 1.023 101 S CA -0.629 57.544 58.200 -0.046 0.000 1.012 101 S CB 0.970 64.131 63.200 -0.064 0.000 0.942 101 S HN -0.004 8.278 8.310 -0.047 0.000 0.531 102 R N -1.527 118.959 120.500 -0.023 0.000 2.781 102 R HA 0.950 5.471 4.340 0.047 -0.152 0.269 102 R C -2.541 173.768 176.300 0.014 0.000 1.025 102 R CA -1.291 54.817 56.100 0.014 0.000 0.914 102 R CB 3.676 33.984 30.300 0.014 0.000 1.236 102 R HN -0.432 7.761 8.270 -0.023 0.063 0.465 103 I N -1.849 118.740 120.570 0.031 0.000 2.460 103 I HA 0.166 4.327 4.170 -0.016 0.000 0.298 103 I C -1.525 174.587 176.117 -0.009 0.000 0.989 103 I CA -0.760 60.535 61.300 -0.009 0.000 1.173 103 I CB 2.305 40.278 38.000 -0.045 0.000 1.338 103 I HN 0.283 8.499 8.210 0.086 0.046 0.456 104 D N 5.909 126.282 120.400 -0.046 0.000 2.408 104 D HA 0.833 5.772 4.640 0.042 -0.274 0.243 104 D C -1.185 175.137 176.300 0.036 0.000 1.075 104 D CA -1.075 52.921 54.000 -0.006 0.000 0.832 104 D CB 2.917 43.691 40.800 -0.043 0.000 1.162 104 D HN 0.424 8.740 8.370 -0.090 0.000 0.515 105 I N 4.223 124.838 120.570 0.075 0.000 2.439 105 I HA 0.415 4.843 4.170 0.166 -0.158 0.283 105 I C -0.859 175.237 176.117 -0.035 0.000 1.023 105 I CA -1.219 60.136 61.300 0.092 0.000 1.100 105 I CB 3.046 41.120 38.000 0.122 0.000 1.238 105 I HN -0.132 8.135 8.210 0.094 0.000 0.445 106 C N 8.028 127.283 119.300 -0.074 0.000 2.349 106 C HA 0.058 4.533 4.460 -0.182 -0.124 0.348 106 C C -1.466 173.340 174.990 -0.307 0.000 1.223 106 C CA -0.618 58.292 59.018 -0.179 0.000 1.746 106 C CB 0.136 27.788 27.740 -0.147 0.000 2.360 106 C HN 0.397 8.619 8.230 -0.014 0.000 0.533 107 L N 8.999 130.040 121.223 -0.304 0.000 2.280 107 L HA 0.274 4.375 4.340 -0.399 0.000 0.287 107 L C -1.554 175.166 176.870 -0.250 0.000 1.023 107 L CA -1.081 53.569 54.840 -0.316 0.000 0.819 107 L CB 1.268 43.151 42.059 -0.294 0.000 1.212 107 L HN 0.817 8.765 8.230 -0.285 0.111 0.420 108 R N 5.677 126.047 120.500 -0.217 0.000 2.235 108 R HA 0.308 4.676 4.340 -0.154 -0.121 0.338 108 R C -0.700 175.558 176.300 -0.070 0.000 1.087 108 R CA -1.763 54.250 56.100 -0.146 0.000 0.948 108 R CB -0.113 30.107 30.300 -0.133 0.000 1.099 108 R HN -0.113 7.996 8.270 -0.267 0.000 0.483 109 K N 6.377 126.743 120.400 -0.057 0.000 2.149 109 K HA -0.055 4.362 4.320 0.161 0.000 0.245 109 K C 0.428 177.062 176.600 0.056 0.000 1.024 109 K CA 0.656 56.981 56.287 0.064 0.000 0.899 109 K CB 0.683 33.213 32.500 0.050 0.000 1.038 109 K HN 0.455 8.630 8.250 -0.125 0.000 0.496 110 R N -1.337 119.227 120.500 0.105 0.000 2.056 110 R HA -0.136 4.405 4.340 0.041 -0.177 0.227 110 R C 0.643 176.974 176.300 0.053 0.000 1.149 110 R CA 2.558 58.698 56.100 0.066 0.000 0.937 110 R CB 0.945 31.287 30.300 0.069 0.000 0.835 110 R HN 0.421 8.796 8.270 0.175 0.000 0.430 111 Q N -4.391 115.455 119.800 0.078 0.000 2.418 111 Q HA 0.202 4.563 4.340 0.035 0.000 0.276 111 Q C -1.063 174.974 176.000 0.062 0.000 1.081 111 Q CA -1.318 54.520 55.803 0.058 0.000 0.864 111 Q CB 2.874 31.646 28.738 0.056 0.000 1.384 111 Q HN -0.340 8.001 8.270 0.117 0.000 0.467 112 S N 1.950 117.672 115.700 0.036 0.000 3.363 112 S HA 0.107 4.662 4.470 0.001 -0.084 0.267 112 S C -1.111 173.516 174.600 0.046 0.000 1.288 112 S CA 0.082 58.294 58.200 0.020 0.000 0.948 112 S CB -1.299 61.900 63.200 -0.001 0.000 1.397 112 S HN 0.209 8.537 8.310 0.029 0.000 0.493 113 Q N 5.274 125.131 119.800 0.096 0.000 2.458 113 Q HA 0.324 4.713 4.340 0.080 0.000 0.282 113 Q C -1.410 174.701 176.000 0.184 0.000 1.106 113 Q CA -1.554 54.324 55.803 0.124 0.000 0.814 113 Q CB 1.390 30.208 28.738 0.133 0.000 1.425 113 Q HN -0.485 7.860 8.270 0.126 0.000 0.437 114 R N 0.034 120.628 120.500 0.157 0.000 2.442 114 R HA -0.060 4.369 4.340 0.148 0.000 0.291 114 R C 0.216 176.707 176.300 0.319 0.000 1.069 114 R CA 0.669 56.877 56.100 0.179 0.000 1.022 114 R CB 0.156 30.520 30.300 0.107 0.000 0.976 114 R HN 0.326 8.665 8.270 0.114 0.000 0.443 115 W N 2.968 124.269 121.300 0.001 0.000 2.683 115 W HA 0.025 4.686 4.660 0.002 0.000 0.267 115 W C 0.066 176.588 176.519 0.006 0.000 1.243 115 W CA -0.520 56.827 57.345 0.003 0.000 1.380 115 W CB 0.264 29.726 29.460 0.003 0.000 1.063 115 W HN 0.070 8.460 8.180 0.349 0.000 0.599 116 G N -0.681 108.254 108.800 0.225 0.000 2.283 116 G HA2 -0.252 3.772 3.960 0.107 0.000 0.280 116 G HA3 -0.252 3.762 3.960 0.090 0.000 0.280 116 G C -0.049 174.923 174.900 0.121 0.000 1.029 116 G CA 0.202 45.378 45.100 0.127 0.000 0.840 116 G HN -0.141 8.288 8.290 0.230 0.000 0.505 117 G N -2.312 106.597 108.800 0.182 0.000 3.088 117 G HA2 -0.262 3.785 3.960 0.145 0.000 0.620 117 G HA3 -0.262 3.762 3.960 0.107 0.000 0.620 117 G C -0.610 174.435 174.900 0.241 0.000 1.375 117 G CA -0.737 44.460 45.100 0.161 0.000 1.016 117 G HN -0.685 7.736 8.290 0.249 0.019 0.590 118 L N 2.585 123.974 121.223 0.278 0.000 1.971 118 L HA -0.223 4.537 4.340 0.700 0.000 0.215 118 L C -0.412 176.601 176.870 0.238 0.000 1.072 118 L CA 2.391 57.462 54.840 0.385 0.000 0.758 118 L CB 0.483 42.718 42.059 0.294 0.000 0.889 118 L HN 0.338 8.698 8.230 0.216 0.000 0.433 119 E N -4.471 115.813 120.200 0.141 0.000 2.266 119 E HA 0.161 4.672 4.350 0.024 -0.146 0.277 119 E C -0.783 175.824 176.600 0.012 0.000 1.018 119 E CA -1.447 54.985 56.400 0.053 0.000 0.840 119 E CB 0.568 30.300 29.700 0.054 0.000 1.082 119 E HN -0.454 7.998 8.360 0.153 0.000 0.395 120 A N 5.414 128.211 122.820 -0.037 0.000 2.511 120 A HA -0.001 4.284 4.320 -0.059 0.000 0.242 120 A C -1.104 176.465 177.584 -0.025 0.000 1.069 120 A CA -1.011 50.995 52.037 -0.051 0.000 0.763 120 A CB -1.013 17.942 19.000 -0.075 0.000 1.001 120 A HN -0.020 8.097 8.150 -0.055 0.000 0.498 121 P HA -0.035 4.382 4.420 -0.004 0.000 0.288 121 P C -1.532 175.759 177.300 -0.015 0.000 1.291 121 P CA -0.244 62.849 63.100 -0.012 0.000 0.766 121 P CB 0.637 32.330 31.700 -0.011 0.000 1.242 122 A N -3.376 119.437 122.820 -0.012 0.000 2.515 122 A HA 0.019 4.330 4.320 -0.015 0.000 0.292 122 A C -1.830 175.748 177.584 -0.010 0.000 1.065 122 A CA -0.575 51.455 52.037 -0.012 0.000 0.641 122 A CB 0.734 19.728 19.000 -0.009 0.000 1.306 122 A HN -0.302 7.843 8.150 -0.009 0.000 0.441 123 A N -0.444 122.371 122.820 -0.009 0.000 2.616 123 A HA -0.100 4.215 4.320 -0.008 0.000 0.234 123 A C -0.191 177.388 177.584 -0.008 0.000 1.024 123 A CA 0.693 52.725 52.037 -0.008 0.000 0.758 123 A CB 0.097 19.093 19.000 -0.007 0.000 0.939 123 A HN -0.059 8.085 8.150 -0.010 0.000 0.510 124 R N 2.911 123.407 120.500 -0.008 0.000 2.594 124 R HA -0.047 4.287 4.340 -0.010 0.000 0.272 124 R C -0.631 175.664 176.300 -0.008 0.000 1.074 124 R CA -0.103 55.992 56.100 -0.009 0.000 1.105 124 R CB 0.487 30.783 30.300 -0.008 0.000 1.008 124 R HN 0.034 8.300 8.270 -0.007 0.000 0.472 125 V N 2.837 122.745 119.914 -0.010 0.000 2.610 125 V HA 0.162 4.277 4.120 -0.008 0.000 0.298 125 V C -0.203 175.884 176.094 -0.012 0.000 1.067 125 V CA 0.429 62.723 62.300 -0.010 0.000 0.894 125 V CB 0.928 32.745 31.823 -0.009 0.000 1.015 125 V HN 0.193 8.376 8.190 -0.012 0.000 0.432 126 G N 5.704 114.498 108.800 -0.010 0.000 2.621 126 G HA2 0.139 4.091 3.960 -0.014 0.000 0.209 126 G HA3 0.139 4.093 3.960 -0.010 0.000 0.209 126 G C -0.006 174.888 174.900 -0.010 0.000 1.379 126 G CA 0.100 45.194 45.100 -0.011 0.000 0.766 126 G HN 0.323 8.608 8.290 -0.009 0.000 0.599 127 G N 0.501 109.297 108.800 -0.008 0.000 2.740 127 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.250 127 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.250 127 G C -0.860 174.036 174.900 -0.007 0.000 1.358 127 G CA -0.739 44.357 45.100 -0.006 0.000 0.897 127 G HN -0.423 7.863 8.290 -0.007 0.000 0.567 128 A N -0.244 122.573 122.820 -0.006 0.000 2.540 128 A HA 0.004 4.320 4.320 -0.006 0.000 0.239 128 A C -0.071 177.509 177.584 -0.007 0.000 1.061 128 A CA -0.226 51.808 52.037 -0.006 0.000 0.758 128 A CB 0.445 19.443 19.000 -0.005 0.000 0.991 128 A HN -0.049 8.098 8.150 -0.005 0.000 0.502 129 S N 2.242 117.937 115.700 -0.008 0.000 2.587 129 S HA -0.109 4.354 4.470 -0.011 0.000 0.260 129 S C -0.156 174.439 174.600 -0.009 0.000 1.353 129 S CA 0.077 58.271 58.200 -0.009 0.000 0.995 129 S CB 0.865 64.060 63.200 -0.008 0.000 0.912 129 S HN -0.146 8.160 8.310 -0.007 0.000 0.568 130 G N 0.323 109.117 108.800 -0.011 0.000 3.009 130 G HA2 0.150 4.105 3.960 -0.008 0.000 0.193 130 G HA3 0.150 4.103 3.960 -0.011 0.000 0.193 130 G C -1.465 173.429 174.900 -0.010 0.000 1.636 130 G CA 0.229 45.323 45.100 -0.010 0.000 0.832 130 G HN 0.019 8.302 8.290 -0.012 0.000 0.795 131 P HA 0.185 4.600 4.420 -0.008 0.000 0.219 131 P C -0.549 176.745 177.300 -0.010 0.000 1.150 131 P CA 0.195 63.289 63.100 -0.010 0.000 0.814 131 P CB 0.094 31.787 31.700 -0.011 0.000 0.787 132 S N 0.754 116.446 115.700 -0.013 0.000 3.448 132 S HA -0.145 4.316 4.470 -0.014 0.000 0.408 132 S C -0.598 173.997 174.600 -0.008 0.000 1.128 132 S CA 1.318 59.511 58.200 -0.013 0.000 1.339 132 S CB -0.290 62.901 63.200 -0.015 0.000 0.915 132 S HN -0.293 7.987 8.310 -0.016 0.020 0.546 133 S N 3.211 118.907 115.700 -0.006 0.000 2.499 133 S HA 0.055 4.523 4.470 -0.004 0.000 0.279 133 S C 1.166 175.764 174.600 -0.003 0.000 1.219 133 S CA -1.009 57.190 58.200 -0.003 0.000 1.062 133 S CB 0.381 63.581 63.200 -0.001 0.000 0.978 133 S HN -0.057 8.249 8.310 -0.006 0.000 0.489 134 G N 0.000 108.799 108.800 -0.002 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 134 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 134 G HN 0.000 8.289 8.290 -0.002 0.000 0.925