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 2g46_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.325 4.480 -0.258 0.000 0.227 1 M C 0.000 176.109 176.300 -0.319 0.000 1.140 1 M CA 0.000 55.113 55.300 -0.311 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N -0.750 119.179 119.950 -0.035 0.000 2.459 2 F HA 0.097 4.613 4.527 -0.019 0.000 0.346 2 F C -0.881 174.899 175.800 -0.033 0.000 1.128 2 F CA -1.192 56.792 58.000 -0.027 0.000 1.268 2 F CB 0.232 39.222 39.000 -0.017 0.000 1.161 2 F HN -0.451 7.470 8.300 -0.632 0.000 0.583 3 N N 2.928 121.746 118.700 0.195 0.000 2.277 3 N HA 0.183 5.003 4.740 0.134 0.000 0.286 3 N C -0.098 175.500 175.510 0.148 0.000 1.140 3 N CA -0.136 52.988 53.050 0.122 0.000 0.799 3 N CB 3.958 42.446 38.487 0.001 0.000 1.596 3 N HN 0.196 8.699 8.380 0.204 0.000 0.473 4 D N 2.242 122.715 120.400 0.123 0.000 2.271 4 D HA -0.271 4.418 4.640 0.082 0.000 0.207 4 D C 1.202 177.553 176.300 0.086 0.000 0.983 4 D CA 2.969 57.023 54.000 0.089 0.000 0.878 4 D CB -0.011 40.829 40.800 0.067 0.000 0.920 4 D HN 0.522 8.962 8.370 0.116 0.000 0.479 5 R N -2.503 118.074 120.500 0.128 0.000 2.128 5 R HA 0.012 4.451 4.340 0.164 0.000 0.211 5 R C -0.519 175.950 176.300 0.282 0.000 1.067 5 R CA 1.609 57.851 56.100 0.236 0.000 1.010 5 R CB 0.978 31.462 30.300 0.307 0.000 0.922 5 R HN 0.127 8.419 8.270 0.115 0.047 0.457 6 V N -11.180 108.862 119.914 0.212 0.000 3.096 6 V HA 0.846 5.266 4.120 0.240 -0.156 0.310 6 V C -2.393 173.805 176.094 0.173 0.000 1.438 6 V CA -3.097 59.337 62.300 0.223 0.000 1.042 6 V CB 3.688 35.655 31.823 0.240 0.000 1.069 6 V HN -0.961 7.239 8.190 0.158 0.085 0.470 7 I N -3.592 117.097 120.570 0.198 0.000 3.066 7 I HA 0.370 4.625 4.170 0.141 0.000 0.307 7 I C -2.747 173.471 176.117 0.168 0.000 1.366 7 I CA -1.403 59.998 61.300 0.167 0.000 0.972 7 I CB 4.425 42.522 38.000 0.161 0.000 1.307 7 I HN 0.129 8.489 8.210 0.250 0.000 0.470 8 V N 3.445 123.438 119.914 0.133 0.000 2.481 8 V HA 0.134 4.387 4.120 0.221 0.000 0.286 8 V C -1.575 174.531 176.094 0.021 0.000 1.042 8 V CA -0.554 61.842 62.300 0.160 0.000 0.928 8 V CB 0.890 32.858 31.823 0.243 0.000 0.986 8 V HN 0.157 8.423 8.190 0.127 0.000 0.462 9 K N 6.880 127.272 120.400 -0.013 0.000 2.464 9 K HA 0.233 4.386 4.320 -0.278 0.000 0.253 9 K C -1.112 175.336 176.600 -0.253 0.000 0.933 9 K CA -1.798 54.352 56.287 -0.228 0.000 0.801 9 K CB 2.992 35.185 32.500 -0.512 0.000 1.271 9 K HN 0.354 8.667 8.250 0.105 0.000 0.430 10 K N 1.391 121.447 120.400 -0.574 0.000 3.653 10 K HA -0.331 3.637 4.320 -0.586 0.000 0.275 10 K C -1.624 174.748 176.600 -0.379 0.000 0.962 10 K CA 1.121 57.112 56.287 -0.493 0.000 0.773 10 K CB -2.590 29.704 32.500 -0.342 0.000 1.463 10 K HN 0.455 8.140 8.250 -0.941 0.000 0.450 11 S N 0.146 115.646 115.700 -0.333 0.000 2.715 11 S HA 0.465 4.620 4.470 -0.525 0.000 0.307 11 S C -0.350 174.151 174.600 -0.164 0.000 1.119 11 S CA -2.614 55.367 58.200 -0.366 0.000 0.937 11 S CB 1.365 64.381 63.200 -0.307 0.000 1.150 11 S HN -0.722 7.420 8.310 -0.279 0.000 0.521 12 P HA 0.023 4.412 4.420 -0.052 0.000 0.223 12 P C -0.329 176.978 177.300 0.012 0.000 1.151 12 P CA 1.921 65.000 63.100 -0.036 0.000 0.787 12 P CB 0.425 32.119 31.700 -0.010 0.000 0.788 13 L N -4.059 117.197 121.223 0.055 0.000 3.443 13 L HA 0.217 4.588 4.340 0.051 0.000 0.339 13 L C -1.404 175.531 176.870 0.108 0.000 1.326 13 L CA -0.419 54.467 54.840 0.075 0.000 0.920 13 L CB 1.234 43.345 42.059 0.086 0.000 1.364 13 L HN -0.502 7.737 8.230 0.080 0.039 0.612 14 G N -1.232 107.631 108.800 0.104 0.000 2.612 14 G HA2 0.305 4.349 3.960 0.141 0.000 0.298 14 G HA3 0.305 4.410 3.960 0.242 0.000 0.298 14 G C -0.931 174.009 174.900 0.067 0.000 1.336 14 G CA -0.574 44.612 45.100 0.143 0.000 0.953 14 G HN -1.063 7.157 8.290 0.048 0.098 0.482 15 G N 0.489 109.356 108.800 0.111 0.000 2.792 15 G HA2 -0.096 3.934 3.960 0.117 0.000 0.147 15 G HA3 -0.096 4.000 3.960 0.227 0.000 0.147 15 G C -0.897 174.012 174.900 0.015 0.000 1.838 15 G CA 0.472 45.655 45.100 0.139 0.000 0.980 15 G HN 0.312 8.690 8.290 0.145 0.000 0.436 16 Y N 0.453 120.795 120.300 0.069 0.000 2.635 16 Y HA 0.290 5.023 4.550 0.033 -0.164 0.373 16 Y C -1.228 174.702 175.900 0.051 0.000 1.000 16 Y CA -1.033 57.088 58.100 0.034 0.000 1.219 16 Y CB -1.042 37.406 38.460 -0.020 0.000 1.294 16 Y HN 0.089 8.613 8.280 0.407 0.000 0.612 17 G N -2.072 106.845 108.800 0.195 0.000 2.753 17 G HA2 0.411 4.723 3.960 0.184 0.000 0.285 17 G HA3 0.411 4.680 3.960 0.258 -0.154 0.285 17 G C -2.346 172.719 174.900 0.275 0.000 1.344 17 G CA -1.988 43.249 45.100 0.229 0.000 1.050 17 G HN -0.730 7.662 8.290 0.170 0.000 0.532 18 V N -1.813 118.297 119.914 0.327 0.000 2.713 18 V HA 0.460 4.878 4.120 0.340 -0.094 0.307 18 V C -1.027 175.345 176.094 0.463 0.000 1.052 18 V CA -1.240 61.282 62.300 0.370 0.000 0.967 18 V CB 2.431 34.470 31.823 0.360 0.000 1.019 18 V HN -0.448 7.947 8.190 0.342 0.000 0.459 19 F N 4.266 124.300 119.950 0.140 0.000 2.444 19 F HA 0.350 5.104 4.527 0.117 -0.157 0.342 19 F C -1.451 174.437 175.800 0.146 0.000 1.121 19 F CA -2.158 55.914 58.000 0.120 0.000 0.997 19 F CB 3.323 42.372 39.000 0.082 0.000 1.130 19 F HN 0.830 9.417 8.300 0.478 0.000 0.454 20 A N 6.312 129.217 122.820 0.141 0.000 2.650 20 A HA 0.437 4.965 4.320 0.346 0.000 0.320 20 A C -0.064 177.569 177.584 0.081 0.000 1.466 20 A CA -1.358 50.804 52.037 0.209 0.000 1.099 20 A CB -0.154 18.975 19.000 0.215 0.000 1.136 20 A HN 1.007 8.996 8.150 -0.050 0.131 0.532 21 R N 3.732 124.289 120.500 0.094 0.000 2.200 21 R HA -0.303 4.068 4.340 0.053 0.000 0.234 21 R C 0.582 176.788 176.300 -0.156 0.000 1.127 21 R CA 2.579 58.685 56.100 0.010 0.000 0.989 21 R CB 0.228 30.551 30.300 0.039 0.000 0.869 21 R HN 0.171 8.543 8.270 0.169 0.000 0.459 22 K N -3.356 116.806 120.400 -0.398 0.000 2.179 22 K HA 0.062 4.096 4.320 -0.476 0.000 0.238 22 K C -0.298 176.020 176.600 -0.470 0.000 1.033 22 K CA 0.075 55.930 56.287 -0.721 0.000 0.926 22 K CB 0.997 32.296 32.500 -2.001 0.000 1.151 22 K HN -0.757 7.235 8.250 -0.359 0.043 0.492 23 S N -3.989 111.495 115.700 -0.361 0.000 2.903 23 S HA -0.251 3.950 4.470 -0.448 0.000 0.270 23 S C -1.130 173.219 174.600 -0.417 0.000 1.366 23 S CA 1.358 59.325 58.200 -0.389 0.000 0.991 23 S CB -0.891 62.214 63.200 -0.158 0.000 1.237 23 S HN 0.663 8.700 8.310 -0.189 0.160 0.712 24 F N -0.901 119.056 119.950 0.012 0.000 2.497 24 F HA 0.309 4.846 4.527 0.016 0.000 0.331 24 F C -0.427 175.384 175.800 0.017 0.000 1.060 24 F CA -1.534 56.475 58.000 0.016 0.000 0.989 24 F CB 2.482 41.492 39.000 0.017 0.000 1.245 24 F HN -0.583 7.660 8.300 -0.096 0.000 0.486 25 E N 0.371 120.724 120.200 0.256 0.000 2.568 25 E HA 0.163 4.579 4.350 0.111 0.000 0.242 25 E C -0.163 176.505 176.600 0.113 0.000 0.945 25 E CA -1.305 55.178 56.400 0.138 0.000 0.918 25 E CB 2.846 32.611 29.700 0.108 0.000 1.386 25 E HN 0.196 8.736 8.360 0.299 0.000 0.426 26 K N 1.093 121.537 120.400 0.074 0.000 2.219 26 K HA -0.166 4.329 4.320 0.052 -0.144 0.280 26 K C 0.059 176.689 176.600 0.050 0.000 1.104 26 K CA 0.335 56.653 56.287 0.051 0.000 0.925 26 K CB -0.612 31.904 32.500 0.027 0.000 1.261 26 K HN 0.301 8.589 8.250 0.063 0.000 0.445 27 G N 5.750 114.596 108.800 0.077 0.000 2.618 27 G HA2 -0.258 3.764 3.960 0.104 0.000 0.180 27 G HA3 -0.258 3.727 3.960 0.042 0.000 0.180 27 G C -1.682 173.361 174.900 0.239 0.000 1.092 27 G CA -0.320 44.848 45.100 0.113 0.000 0.856 27 G HN -0.057 8.285 8.290 0.086 0.000 0.496 28 E N -0.317 120.007 120.200 0.208 0.000 2.165 28 E HA 0.223 4.635 4.350 0.102 0.000 0.266 28 E C -1.112 175.380 176.600 -0.180 0.000 0.889 28 E CA -2.197 54.237 56.400 0.056 0.000 0.756 28 E CB 2.162 31.860 29.700 -0.004 0.000 1.131 28 E HN -0.847 7.679 8.360 0.162 -0.069 0.411 29 L N 6.810 127.815 121.223 -0.364 0.000 2.623 29 L HA -0.167 3.521 4.340 -1.291 -0.123 0.281 29 L C -0.001 176.555 176.870 -0.522 0.000 1.150 29 L CA 0.391 54.759 54.840 -0.787 0.000 0.965 29 L CB -1.608 40.033 42.059 -0.698 0.000 1.303 29 L HN 0.644 8.771 8.230 -0.171 0.000 0.467 30 V N 6.009 125.593 119.914 -0.551 0.000 2.427 30 V HA -0.304 3.400 4.120 -0.693 0.000 0.248 30 V C 0.238 176.160 176.094 -0.286 0.000 1.051 30 V CA 1.871 63.854 62.300 -0.529 0.000 1.048 30 V CB 0.371 31.884 31.823 -0.516 0.000 0.666 30 V HN 1.086 8.860 8.190 -0.547 0.087 0.456 31 E N -5.126 114.923 120.200 -0.252 0.000 2.409 31 E HA 0.160 4.410 4.350 -0.168 0.000 0.280 31 E C -2.801 173.707 176.600 -0.155 0.000 1.079 31 E CA -0.147 56.152 56.400 -0.168 0.000 0.840 31 E CB 3.361 32.995 29.700 -0.109 0.000 1.309 31 E HN -0.723 7.453 8.360 -0.306 0.000 0.447 32 E N -0.055 120.073 120.200 -0.120 0.000 2.363 32 E HA 0.613 5.024 4.350 -0.067 -0.101 0.281 32 E C -1.723 174.841 176.600 -0.060 0.000 0.953 32 E CA -0.964 55.383 56.400 -0.088 0.000 0.778 32 E CB 3.067 32.698 29.700 -0.114 0.000 1.220 32 E HN 0.196 8.485 8.360 -0.118 0.000 0.431 33 C N -0.027 119.252 119.300 -0.036 0.000 3.336 33 C HA 0.363 4.803 4.460 -0.033 0.000 0.352 33 C C -2.202 172.778 174.990 -0.018 0.000 1.567 33 C CA -1.259 57.743 59.018 -0.026 0.000 1.328 33 C CB 4.270 32.004 27.740 -0.011 0.000 1.922 33 C HN 0.675 8.888 8.230 -0.029 0.000 0.439 34 L N -1.266 119.951 121.223 -0.010 0.000 2.416 34 L HA 0.232 4.569 4.340 -0.005 0.000 0.263 34 L C -1.068 175.803 176.870 0.001 0.000 1.065 34 L CA -0.006 54.832 54.840 -0.004 0.000 0.798 34 L CB 1.757 43.815 42.059 -0.001 0.000 1.267 34 L HN 0.286 8.512 8.230 -0.007 0.000 0.467 35 C N -4.191 115.115 119.300 0.010 0.000 3.335 35 C HA 0.327 4.889 4.460 0.039 -0.079 0.356 35 C C -1.482 173.532 174.990 0.041 0.000 1.570 35 C CA -2.120 56.916 59.018 0.031 0.000 1.271 35 C CB 4.157 31.909 27.740 0.021 0.000 1.873 35 C HN -0.263 7.972 8.230 0.008 0.000 0.439 36 I N 1.831 122.448 120.570 0.078 0.000 2.569 36 I HA 0.226 4.380 4.170 -0.026 0.000 0.296 36 I C -1.515 174.594 176.117 -0.013 0.000 1.028 36 I CA -1.048 60.261 61.300 0.015 0.000 1.082 36 I CB 2.906 40.933 38.000 0.045 0.000 1.264 36 I HN -0.050 8.239 8.210 0.132 0.000 0.429 37 V N 5.074 124.919 119.914 -0.114 0.000 2.304 37 V HA 0.176 4.286 4.120 -0.016 0.000 0.278 37 V C -0.851 175.065 176.094 -0.297 0.000 1.018 37 V CA -0.762 61.472 62.300 -0.110 0.000 0.814 37 V CB -0.390 31.403 31.823 -0.050 0.000 1.021 37 V HN 0.281 8.389 8.190 -0.137 0.000 0.440 38 R N 6.163 126.371 120.500 -0.487 0.000 2.888 38 R HA 0.418 4.430 4.340 -0.546 0.000 0.266 38 R C -1.406 174.738 176.300 -0.261 0.000 1.020 38 R CA -2.850 52.809 56.100 -0.734 0.000 0.963 38 R CB 3.852 32.999 30.300 -1.922 0.000 1.197 38 R HN 0.140 8.202 8.270 -0.346 0.000 0.481 39 H N -0.518 118.417 119.070 -0.225 0.000 2.581 39 H HA -0.057 4.513 4.556 0.022 0.000 0.369 39 H C 0.481 175.918 175.328 0.182 0.000 1.351 39 H CA -0.305 55.742 56.048 -0.002 0.000 1.434 39 H CB 1.770 31.528 29.762 -0.007 0.000 1.558 39 H HN 0.255 8.433 8.280 -0.171 0.000 0.608 40 N N -0.573 118.290 118.700 0.271 0.000 2.158 40 N HA -0.324 4.617 4.740 0.335 0.000 0.248 40 N C 0.391 176.048 175.510 0.244 0.000 1.258 40 N CA 1.677 54.879 53.050 0.254 0.000 0.924 40 N CB 0.045 38.600 38.487 0.113 0.000 0.982 40 N HN 0.195 8.655 8.380 0.133 0.000 0.414 41 D N -3.722 116.765 120.400 0.146 0.000 3.496 41 D HA -0.345 4.344 4.640 0.082 0.000 0.238 41 D C 0.449 176.827 176.300 0.130 0.000 1.707 41 D CA 2.099 56.171 54.000 0.121 0.000 1.150 41 D CB -0.183 40.696 40.800 0.132 0.000 0.759 41 D HN 0.012 8.445 8.370 0.106 0.000 0.936 42 D N 0.809 121.283 120.400 0.123 0.000 2.172 42 D HA -0.307 4.369 4.640 0.059 0.000 0.196 42 D C 1.587 177.976 176.300 0.147 0.000 0.999 42 D CA 2.999 57.063 54.000 0.107 0.000 0.856 42 D CB -0.331 40.535 40.800 0.108 0.000 0.934 42 D HN 0.227 8.664 8.370 0.112 0.000 0.453 43 W N 0.008 121.322 121.300 0.023 0.000 2.332 43 W HA -0.386 4.286 4.660 0.019 0.000 0.321 43 W C 1.494 178.024 176.519 0.018 0.000 1.219 43 W CA 2.580 59.940 57.345 0.025 0.000 1.277 43 W CB -0.266 29.220 29.460 0.043 0.000 1.161 43 W HN -0.677 7.708 8.180 0.372 0.018 0.476 44 G N -2.248 106.495 108.800 -0.095 0.000 2.450 44 G HA2 -0.479 3.225 3.960 -0.426 0.000 0.220 44 G HA3 -0.479 3.443 3.960 -0.063 0.000 0.220 44 G C 0.614 175.384 174.900 -0.217 0.000 1.130 44 G CA 1.976 46.940 45.100 -0.226 0.000 0.760 44 G HN -0.382 8.038 8.290 0.215 0.000 0.557 45 T N 3.593 118.072 114.554 -0.126 0.000 2.623 45 T HA -0.360 3.925 4.350 -0.109 0.000 0.254 45 T C 2.311 176.916 174.700 -0.158 0.000 1.075 45 T CA 4.676 66.709 62.100 -0.111 0.000 1.177 45 T CB -0.115 68.725 68.868 -0.048 0.000 0.869 45 T HN -0.642 7.448 8.240 -0.055 0.117 0.403 46 A N 2.393 125.133 122.820 -0.133 0.000 1.927 46 A HA -0.223 4.033 4.320 -0.106 0.000 0.220 46 A C 1.463 178.901 177.584 -0.243 0.000 1.185 46 A CA 2.998 54.951 52.037 -0.140 0.000 0.639 46 A CB -0.414 18.543 19.000 -0.072 0.000 0.820 46 A HN 0.134 8.236 8.150 -0.080 0.000 0.451 47 L N -3.202 117.770 121.223 -0.419 0.000 2.653 47 L HA 0.197 4.306 4.340 -0.385 0.000 0.232 47 L C -0.212 176.398 176.870 -0.433 0.000 1.169 47 L CA -0.820 53.704 54.840 -0.527 0.000 0.951 47 L CB -0.834 40.578 42.059 -1.078 0.000 1.181 47 L HN -0.249 7.687 8.230 -0.480 0.006 0.460 48 E N -0.102 119.898 120.200 -0.333 0.000 2.026 48 E HA -0.234 3.987 4.350 -0.250 -0.021 0.249 48 E C -0.912 175.499 176.600 -0.316 0.000 1.273 48 E CA 0.820 57.058 56.400 -0.269 0.000 0.991 48 E CB -1.283 28.297 29.700 -0.200 0.000 1.076 48 E HN 0.035 8.000 8.360 -0.293 0.219 0.438 49 D N 2.649 122.834 120.400 -0.359 0.000 1.974 49 D HA -0.023 4.323 4.640 -0.490 0.000 0.164 49 D C -0.365 175.620 176.300 -0.524 0.000 1.481 49 D CA 1.292 54.931 54.000 -0.600 0.000 0.943 49 D CB 1.207 41.453 40.800 -0.923 0.000 2.977 49 D HN 0.213 8.395 8.370 -0.295 0.011 0.214 50 Y N 1.117 121.388 120.300 -0.049 0.000 2.723 50 Y HA 0.202 4.780 4.550 0.046 0.000 0.374 50 Y C -1.737 174.190 175.900 0.046 0.000 1.062 50 Y CA -1.806 56.305 58.100 0.019 0.000 1.321 50 Y CB -1.023 37.445 38.460 0.013 0.000 1.405 50 Y HN -0.197 7.826 8.280 -0.428 0.000 0.583 51 L N 0.599 121.861 121.223 0.066 0.000 2.298 51 L HA 0.439 4.999 4.340 0.196 -0.103 0.284 51 L C -0.865 176.038 176.870 0.055 0.000 1.013 51 L CA -1.152 53.738 54.840 0.083 0.000 0.824 51 L CB 1.719 43.730 42.059 -0.079 0.000 1.221 51 L HN -0.031 8.184 8.230 -0.024 0.000 0.418 52 F N 5.561 125.533 119.950 0.036 0.000 2.462 52 F HA 0.065 4.552 4.527 -0.067 0.000 0.354 52 F C -0.492 175.341 175.800 0.055 0.000 1.192 52 F CA -0.749 57.256 58.000 0.007 0.000 1.173 52 F CB -0.311 38.707 39.000 0.029 0.000 1.402 52 F HN 0.032 8.652 8.300 0.533 0.000 0.595 53 S N 5.416 121.153 115.700 0.063 0.000 2.585 53 S HA 0.106 4.791 4.470 0.176 -0.109 0.277 53 S C -0.726 173.925 174.600 0.084 0.000 1.241 53 S CA -0.504 57.760 58.200 0.105 0.000 1.041 53 S CB 2.329 65.564 63.200 0.058 0.000 0.987 53 S HN -0.250 7.995 8.310 -0.108 0.000 0.512 54 R N 1.327 121.888 120.500 0.102 0.000 2.867 54 R HA 0.167 4.554 4.340 0.078 0.000 0.227 54 R C 0.383 176.716 176.300 0.055 0.000 1.372 54 R CA -1.680 54.469 56.100 0.082 0.000 1.083 54 R CB 2.202 32.559 30.300 0.095 0.000 1.596 54 R HN -0.157 8.184 8.270 0.118 0.000 0.522 55 K N 1.815 122.242 120.400 0.045 0.000 2.278 55 K HA -0.059 4.276 4.320 0.025 0.000 0.237 55 K C -1.050 175.563 176.600 0.023 0.000 1.229 55 K CA 0.744 57.049 56.287 0.029 0.000 1.155 55 K CB -1.878 30.638 32.500 0.026 0.000 1.590 55 K HN 0.092 8.371 8.250 0.049 0.000 0.290 56 N N -0.633 118.078 118.700 0.018 0.000 2.466 56 N HA -0.092 4.657 4.740 0.016 0.000 0.331 56 N C -1.204 174.293 175.510 -0.020 0.000 1.149 56 N CA 0.505 53.554 53.050 -0.001 0.000 2.034 56 N CB 0.976 39.447 38.487 -0.027 0.000 2.182 56 N HN 0.489 8.838 8.380 0.025 0.047 1.142 57 M N -3.248 116.373 119.600 0.035 0.000 3.782 57 M HA 0.399 4.886 4.480 0.011 0.000 0.341 57 M C -2.377 174.011 176.300 0.146 0.000 1.544 57 M CA -0.166 55.181 55.300 0.078 0.000 0.892 57 M CB 2.349 35.047 32.600 0.162 0.000 2.101 57 M HN -0.681 7.642 8.290 0.055 0.000 0.498 58 S N -1.575 114.271 115.700 0.244 0.000 2.605 58 S HA 0.404 5.021 4.470 0.244 0.000 0.308 58 S C -1.644 173.266 174.600 0.516 0.000 1.113 58 S CA -1.052 57.359 58.200 0.353 0.000 1.049 58 S CB 1.780 65.234 63.200 0.424 0.000 1.001 58 S HN 0.053 8.518 8.310 0.258 0.000 0.480 59 A N 4.412 127.482 122.820 0.417 0.000 2.288 59 A HA 0.557 5.160 4.320 0.347 -0.075 0.328 59 A C -1.881 176.031 177.584 0.548 0.000 1.123 59 A CA -1.844 50.442 52.037 0.415 0.000 0.861 59 A CB 3.253 22.404 19.000 0.253 0.000 1.272 59 A HN 0.457 8.697 8.150 0.325 0.106 0.490 60 M N -1.369 118.555 119.600 0.540 0.000 2.478 60 M HA 0.233 4.948 4.480 0.393 0.000 0.327 60 M C -0.829 175.628 176.300 0.261 0.000 1.187 60 M CA -2.185 53.386 55.300 0.452 0.000 1.022 60 M CB 3.688 36.637 32.600 0.581 0.000 1.629 60 M HN 0.230 8.649 8.290 0.417 0.121 0.461 61 A N 4.704 127.657 122.820 0.220 0.000 2.807 61 A HA 0.117 4.386 4.320 -0.086 0.000 0.307 61 A C -0.494 177.098 177.584 0.015 0.000 1.532 61 A CA -0.809 51.255 52.037 0.045 0.000 1.215 61 A CB -1.043 18.015 19.000 0.097 0.000 1.127 61 A HN -0.125 8.186 8.150 0.268 0.000 0.543 62 L N 4.445 125.681 121.223 0.022 0.000 1.944 62 L HA -0.122 4.415 4.340 0.029 -0.179 0.218 62 L C 0.689 177.571 176.870 0.019 0.000 1.075 62 L CA 2.060 56.917 54.840 0.029 0.000 0.767 62 L CB -0.159 41.935 42.059 0.059 0.000 0.890 62 L HN -0.539 7.704 8.230 0.022 0.000 0.434 63 G N -3.619 105.192 108.800 0.018 0.000 2.441 63 G HA2 -0.051 4.000 3.960 0.152 0.000 0.258 63 G HA3 -0.051 3.951 3.960 0.070 0.000 0.258 63 G C 0.483 175.466 174.900 0.139 0.000 1.487 63 G CA -0.210 44.951 45.100 0.101 0.000 1.058 63 G HN -0.730 7.555 8.290 -0.008 0.000 0.552 64 F N 0.537 120.355 119.950 -0.219 0.000 2.783 64 F HA 0.064 4.379 4.527 -0.353 0.000 0.338 64 F C 0.175 175.621 175.800 -0.589 0.000 1.178 64 F CA -1.346 56.414 58.000 -0.400 0.000 1.343 64 F CB -2.111 36.627 39.000 -0.435 0.000 1.496 64 F HN 0.422 8.917 8.300 0.325 0.000 0.583 65 G N -0.534 108.132 108.800 -0.222 0.000 2.551 65 G HA2 -0.008 4.078 3.960 0.210 0.000 0.216 65 G HA3 -0.008 3.642 3.960 -0.517 0.000 0.216 65 G C -0.641 174.317 174.900 0.096 0.000 1.137 65 G CA 0.189 45.187 45.100 -0.170 0.000 0.798 65 G HN -0.348 7.749 8.290 -0.172 0.090 0.536 66 A N 0.287 123.064 122.820 -0.072 0.000 1.878 66 A HA -0.120 4.412 4.320 0.354 0.000 0.213 66 A C 0.831 178.303 177.584 -0.186 0.000 1.192 66 A CA 2.029 54.049 52.037 -0.029 0.000 0.619 66 A CB 0.463 19.187 19.000 -0.461 0.000 0.837 66 A HN -0.468 7.514 8.150 -0.235 0.027 0.446 67 I N -7.546 112.750 120.570 -0.457 0.000 2.479 67 I HA -0.327 3.677 4.170 -0.276 0.000 0.258 67 I C 0.184 176.229 176.117 -0.120 0.000 1.165 67 I CA 1.027 62.114 61.300 -0.355 0.000 1.422 67 I CB -1.025 36.667 38.000 -0.514 0.000 1.087 67 I HN -0.443 7.404 8.210 -0.605 0.000 0.441 68 F N 1.010 121.005 119.950 0.075 0.000 2.518 68 F HA -0.089 4.500 4.527 0.102 0.000 0.375 68 F C -0.177 175.680 175.800 0.096 0.000 1.097 68 F CA 0.548 58.605 58.000 0.095 0.000 1.108 68 F CB -1.469 37.585 39.000 0.089 0.000 1.078 68 F HN -0.577 7.479 8.300 -0.329 0.046 0.564 69 N N 2.023 120.900 118.700 0.295 0.000 2.366 69 N HA -0.030 4.880 4.740 0.283 0.000 0.277 69 N C -1.124 174.487 175.510 0.168 0.000 1.275 69 N CA -0.755 52.441 53.050 0.244 0.000 0.964 69 N CB 1.790 40.416 38.487 0.231 0.000 1.167 69 N HN -0.411 8.156 8.380 0.312 0.000 0.568 70 H N -0.803 118.309 119.070 0.071 0.000 2.556 70 H HA 0.217 4.804 4.556 -0.191 -0.145 0.310 70 H C -0.860 174.488 175.328 0.033 0.000 1.057 70 H CA -0.965 55.062 56.048 -0.034 0.000 1.264 70 H CB 1.046 30.858 29.762 0.083 0.000 1.404 70 H HN 0.103 8.582 8.280 0.331 0.000 0.462 71 S N 6.027 121.837 115.700 0.183 0.000 2.600 71 S HA 0.183 4.686 4.470 0.055 0.000 0.300 71 S C -0.308 174.299 174.600 0.012 0.000 1.087 71 S CA -1.438 56.803 58.200 0.069 0.000 0.965 71 S CB 1.813 65.056 63.200 0.072 0.000 1.089 71 S HN 0.216 8.673 8.310 0.244 0.000 0.496 72 K N 1.133 121.529 120.400 -0.007 0.000 2.288 72 K HA -0.102 4.192 4.320 -0.043 0.000 0.201 72 K C -0.465 176.138 176.600 0.005 0.000 1.048 72 K CA 1.123 57.401 56.287 -0.016 0.000 0.956 72 K CB -0.088 32.406 32.500 -0.009 0.000 0.746 72 K HN 0.287 8.540 8.250 0.005 0.000 0.461 73 D N -1.113 119.295 120.400 0.014 0.000 2.849 73 D HA 0.323 4.972 4.640 0.014 0.000 0.314 73 D C -2.857 173.452 176.300 0.016 0.000 1.210 73 D CA -2.566 51.442 54.000 0.014 0.000 0.756 73 D CB 0.722 41.527 40.800 0.009 0.000 1.222 73 D HN -0.781 7.562 8.370 0.017 0.037 0.521 74 P HA 0.034 4.467 4.420 0.021 0.000 0.264 74 P C -0.596 176.706 177.300 0.004 0.000 1.229 74 P CA -0.065 63.045 63.100 0.016 0.000 0.780 74 P CB 0.432 32.141 31.700 0.015 0.000 0.808 75 N N 2.707 121.411 118.700 0.007 0.000 2.322 75 N HA 0.089 4.933 4.740 0.011 -0.098 0.216 75 N C -1.593 173.922 175.510 0.008 0.000 1.144 75 N CA -0.178 52.880 53.050 0.013 0.000 0.830 75 N CB -0.001 38.501 38.487 0.026 0.000 1.034 75 N HN 0.463 8.849 8.380 0.010 0.000 0.484 76 A N -3.423 119.383 122.820 -0.024 0.000 2.566 76 A HA 0.215 4.607 4.320 -0.035 -0.093 0.297 76 A C -2.974 174.541 177.584 -0.114 0.000 1.059 76 A CA -0.355 51.646 52.037 -0.061 0.000 0.691 76 A CB 2.795 21.753 19.000 -0.071 0.000 1.282 76 A HN -0.590 7.440 8.150 -0.029 0.103 0.401 77 R N -0.683 119.762 120.500 -0.091 0.000 3.212 77 R HA 0.326 4.630 4.340 -0.059 0.000 0.240 77 R C -1.932 174.359 176.300 -0.015 0.000 1.470 77 R CA -2.159 53.898 56.100 -0.072 0.000 1.041 77 R CB 4.016 34.255 30.300 -0.101 0.000 1.494 77 R HN -0.095 8.148 8.270 -0.045 0.000 0.502 78 H N -4.212 114.821 119.070 -0.060 0.000 2.977 78 H HA 0.654 5.328 4.556 0.027 -0.101 0.350 78 H C -1.784 173.604 175.328 0.100 0.000 1.238 78 H CA -1.828 54.224 56.048 0.007 0.000 1.124 78 H CB 3.066 32.788 29.762 -0.067 0.000 1.866 78 H HN 0.017 7.986 8.280 -0.519 0.000 0.550 79 E N -1.385 118.922 120.200 0.178 0.000 2.359 79 E HA 0.282 4.617 4.350 -0.025 0.000 0.266 79 E C -2.188 174.495 176.600 0.139 0.000 0.920 79 E CA -1.783 54.683 56.400 0.110 0.000 0.788 79 E CB 3.392 33.233 29.700 0.235 0.000 1.279 79 E HN 0.257 8.644 8.360 0.248 0.122 0.438 80 L N 1.411 122.692 121.223 0.096 0.000 2.409 80 L HA 0.631 5.217 4.340 0.099 -0.186 0.272 80 L C 0.568 177.477 176.870 0.065 0.000 0.980 80 L CA -1.573 53.324 54.840 0.096 0.000 0.826 80 L CB 3.197 45.327 42.059 0.118 0.000 1.268 80 L HN 0.210 8.474 8.230 0.056 0.000 0.407 81 T N 2.646 117.234 114.554 0.057 0.000 2.750 81 T HA -0.033 4.341 4.350 0.039 0.000 0.351 81 T C 0.163 174.884 174.700 0.035 0.000 1.082 81 T CA -1.057 61.068 62.100 0.041 0.000 1.022 81 T CB 0.549 69.438 68.868 0.035 0.000 1.249 81 T HN -0.062 8.213 8.240 0.058 0.000 0.520 82 A N 0.563 123.399 122.820 0.026 0.000 2.594 82 A HA -0.285 4.048 4.320 0.023 0.000 0.291 82 A C -0.262 177.339 177.584 0.027 0.000 1.374 82 A CA 0.907 52.958 52.037 0.023 0.000 1.025 82 A CB -2.082 16.927 19.000 0.016 0.000 1.072 82 A HN 0.144 8.308 8.150 0.023 0.000 0.555 83 G N 1.147 109.968 108.800 0.036 0.000 2.498 83 G HA2 -0.231 3.757 3.960 0.047 0.000 0.651 83 G HA3 -0.231 3.749 3.960 0.033 0.000 0.651 83 G C -1.054 173.880 174.900 0.055 0.000 1.284 83 G CA -0.862 44.263 45.100 0.042 0.000 0.950 83 G HN -0.557 7.756 8.290 0.039 0.000 0.511 84 L N 1.102 122.363 121.223 0.062 0.000 2.934 84 L HA 0.060 4.456 4.340 0.094 0.000 0.233 84 L C -1.032 175.870 176.870 0.053 0.000 1.358 84 L CA -0.231 54.656 54.840 0.079 0.000 1.233 84 L CB -1.528 40.595 42.059 0.107 0.000 1.594 84 L HN 0.254 8.518 8.230 0.057 0.000 0.439 85 K N -1.560 118.862 120.400 0.037 0.000 2.312 85 K HA 0.086 4.415 4.320 0.015 0.000 0.230 85 K C 0.081 176.692 176.600 0.018 0.000 1.048 85 K CA 0.417 56.716 56.287 0.020 0.000 0.938 85 K CB 1.150 33.657 32.500 0.012 0.000 1.139 85 K HN -0.571 7.620 8.250 0.040 0.083 0.461 86 R N 0.512 121.024 120.500 0.020 0.000 2.389 86 R HA -0.072 4.272 4.340 0.006 0.000 0.295 86 R C -1.027 175.287 176.300 0.024 0.000 1.075 86 R CA 0.516 56.625 56.100 0.016 0.000 1.005 86 R CB 0.789 31.099 30.300 0.018 0.000 0.987 86 R HN -0.387 7.896 8.270 0.022 0.000 0.452 87 M N 5.970 125.575 119.600 0.008 0.000 2.311 87 M HA 0.723 5.401 4.480 0.048 -0.170 0.325 87 M C -1.338 174.971 176.300 0.014 0.000 1.061 87 M CA -0.818 54.489 55.300 0.012 0.000 0.957 87 M CB 3.951 36.518 32.600 -0.056 0.000 1.646 87 M HN 0.554 8.842 8.290 -0.004 0.000 0.434 88 R N 1.608 122.141 120.500 0.054 0.000 2.892 88 R HA 0.519 4.895 4.340 -0.079 -0.084 0.265 88 R C -0.807 175.491 176.300 -0.004 0.000 1.025 88 R CA -1.747 54.341 56.100 -0.019 0.000 0.982 88 R CB 4.142 34.452 30.300 0.017 0.000 1.185 88 R HN 0.629 8.965 8.270 0.110 0.000 0.484 89 I N 0.963 121.429 120.570 -0.174 0.000 2.495 89 I HA 0.318 4.643 4.170 -0.018 -0.166 0.277 89 I C -1.705 174.227 176.117 -0.307 0.000 1.045 89 I CA -0.812 60.408 61.300 -0.133 0.000 1.135 89 I CB 1.296 39.267 38.000 -0.049 0.000 1.241 89 I HN 0.534 8.553 8.210 -0.317 0.000 0.469 90 F N 6.257 126.132 119.950 -0.125 0.000 2.321 90 F HA 0.371 4.905 4.527 -0.161 -0.103 0.318 90 F C 0.397 176.096 175.800 -0.168 0.000 1.129 90 F CA -1.233 56.680 58.000 -0.146 0.000 1.074 90 F CB 2.780 41.712 39.000 -0.113 0.000 1.432 90 F HN -0.142 8.279 8.300 0.202 0.000 0.502 91 T N 1.943 116.554 114.554 0.095 0.000 3.253 91 T HA 0.243 4.576 4.350 -0.028 0.000 0.391 91 T C -1.219 173.506 174.700 0.041 0.000 1.527 91 T CA -1.401 60.706 62.100 0.011 0.000 1.268 91 T CB -0.668 68.189 68.868 -0.017 0.000 1.126 91 T HN 0.134 8.583 8.240 0.218 -0.078 0.620 92 I N 0.995 121.576 120.570 0.018 0.000 2.691 92 I HA -0.284 3.882 4.170 -0.007 0.000 0.288 92 I C -1.304 174.820 176.117 0.011 0.000 1.143 92 I CA 0.887 62.187 61.300 -0.001 0.000 1.364 92 I CB -0.953 37.033 38.000 -0.023 0.000 1.435 92 I HN 0.043 8.257 8.210 0.006 0.000 0.551 93 K N 2.373 122.785 120.400 0.019 0.000 5.768 93 K HA -0.231 4.103 4.320 0.023 0.000 0.816 93 K C -2.538 174.094 176.600 0.052 0.000 2.295 93 K CA -0.771 55.532 56.287 0.027 0.000 1.687 93 K CB -2.085 30.425 32.500 0.018 0.000 2.715 93 K HN -0.248 8.012 8.250 0.017 0.000 0.182 94 P HA -0.274 4.383 4.420 0.128 -0.160 0.266 94 P C -0.765 176.590 177.300 0.091 0.000 1.180 94 P CA 0.352 63.506 63.100 0.090 0.000 0.765 94 P CB 0.381 32.120 31.700 0.064 0.000 0.806 95 I N 0.259 120.910 120.570 0.136 0.000 2.693 95 I HA 0.161 4.370 4.170 0.065 0.000 0.303 95 I C -0.998 175.135 176.117 0.028 0.000 1.025 95 I CA -1.664 59.697 61.300 0.101 0.000 1.086 95 I CB 3.839 41.963 38.000 0.207 0.000 1.268 95 I HN -0.111 8.098 8.210 0.198 0.120 0.440 96 A N 3.861 126.678 122.820 -0.005 0.000 2.281 96 A HA 0.330 4.619 4.320 -0.052 0.000 0.329 96 A C -1.149 176.394 177.584 -0.068 0.000 1.122 96 A CA -1.713 50.299 52.037 -0.041 0.000 0.850 96 A CB 1.709 20.693 19.000 -0.027 0.000 1.207 96 A HN 0.177 8.328 8.150 0.002 0.000 0.495 97 I N -0.392 120.129 120.570 -0.082 0.000 2.664 97 I HA -0.517 3.828 4.170 -0.108 -0.240 0.284 97 I C 1.539 177.635 176.117 -0.035 0.000 1.154 97 I CA 2.060 63.314 61.300 -0.076 0.000 1.402 97 I CB -0.951 37.007 38.000 -0.069 0.000 1.395 97 I HN 0.077 8.241 8.210 -0.077 0.000 0.545 98 G N 6.113 114.900 108.800 -0.022 0.000 2.151 98 G HA2 -0.307 3.698 3.960 0.076 0.000 0.156 98 G HA3 -0.307 3.658 3.960 0.008 0.000 0.156 98 G C -0.962 173.850 174.900 -0.147 0.000 1.017 98 G CA -0.476 44.617 45.100 -0.011 0.000 0.686 98 G HN 0.505 8.782 8.290 -0.022 0.000 0.503 99 E N 0.001 120.095 120.200 -0.177 0.000 2.284 99 E HA 0.279 4.493 4.350 -0.226 0.000 0.255 99 E C -1.603 174.739 176.600 -0.429 0.000 1.052 99 E CA -2.242 54.020 56.400 -0.231 0.000 0.904 99 E CB 2.865 32.515 29.700 -0.082 0.000 1.217 99 E HN -0.695 7.602 8.360 -0.105 0.000 0.438 100 E N 0.838 120.846 120.200 -0.319 0.000 2.165 100 E HA 0.524 4.766 4.350 -0.448 -0.160 0.266 100 E C -0.896 175.692 176.600 -0.020 0.000 0.889 100 E CA -1.449 54.782 56.400 -0.282 0.000 0.756 100 E CB 1.605 31.164 29.700 -0.236 0.000 1.131 100 E HN 0.195 8.436 8.360 -0.198 0.000 0.411 101 I N 8.532 129.163 120.570 0.102 0.000 2.371 101 I HA 0.181 4.406 4.170 0.091 0.000 0.290 101 I C -1.249 175.037 176.117 0.281 0.000 1.028 101 I CA 0.202 61.607 61.300 0.175 0.000 1.345 101 I CB 0.301 38.460 38.000 0.266 0.000 1.407 101 I HN 0.676 8.839 8.210 0.129 0.125 0.501 102 T N 2.019 116.648 114.554 0.125 0.000 2.711 102 T HA 0.304 4.957 4.350 0.505 0.000 0.302 102 T C -2.281 172.358 174.700 -0.103 0.000 1.373 102 T CA -1.648 60.550 62.100 0.164 0.000 1.000 102 T CB 2.850 71.820 68.868 0.170 0.000 1.483 102 T HN -0.035 8.218 8.240 0.021 0.000 0.499 103 I N -6.894 113.625 120.570 -0.086 0.000 2.994 103 I HA 0.525 4.634 4.170 -0.101 0.000 0.306 103 I C -1.665 174.284 176.117 -0.280 0.000 1.195 103 I CA -2.002 59.215 61.300 -0.137 0.000 1.001 103 I CB 3.196 41.129 38.000 -0.111 0.000 1.244 103 I HN -0.373 7.858 8.210 0.035 0.000 0.437 104 S N 0.676 116.232 115.700 -0.241 0.000 2.546 104 S HA 0.009 4.044 4.470 -0.724 0.000 0.265 104 S C -0.829 173.298 174.600 -0.788 0.000 1.190 104 S CA 0.136 58.045 58.200 -0.486 0.000 1.014 104 S CB 0.700 63.877 63.200 -0.037 0.000 1.087 104 S HN 0.133 8.389 8.310 -0.090 0.000 0.525 105 Y N -0.725 119.386 120.300 -0.314 0.000 3.154 105 Y HA 0.315 4.644 4.550 -0.370 0.000 0.179 105 Y C 0.175 176.007 175.900 -0.113 0.000 0.900 105 Y CA -0.721 57.211 58.100 -0.281 0.000 1.743 105 Y CB 1.236 39.540 38.460 -0.259 0.000 1.362 105 Y HN 0.148 8.276 8.280 -0.253 0.000 0.414 106 G N -1.075 107.838 108.800 0.188 0.000 2.334 106 G HA2 -0.113 3.916 3.960 0.116 0.000 0.249 106 G HA3 -0.113 3.896 3.960 0.082 0.000 0.249 106 G C -1.828 173.157 174.900 0.143 0.000 1.327 106 G CA -0.565 44.610 45.100 0.125 0.000 0.979 106 G HN -0.530 7.934 8.290 0.291 0.000 0.471 107 D N 0.530 120.992 120.400 0.103 0.000 2.126 107 D HA -0.136 4.569 4.640 0.109 0.000 0.190 107 D C 0.295 176.673 176.300 0.130 0.000 1.001 107 D CA 1.640 55.703 54.000 0.105 0.000 0.841 107 D CB 0.130 40.974 40.800 0.073 0.000 0.949 107 D HN 0.036 8.454 8.370 0.079 0.000 0.446 108 D N -2.601 117.869 120.400 0.117 0.000 2.376 108 D HA -0.095 4.629 4.640 0.140 0.000 0.268 108 D C -0.831 175.589 176.300 0.200 0.000 1.252 108 D CA -0.067 54.019 54.000 0.143 0.000 1.041 108 D CB 1.083 41.954 40.800 0.118 0.000 1.109 108 D HN -0.275 8.147 8.370 0.086 0.000 0.552 109 Y N -2.948 117.238 120.300 -0.190 0.000 2.783 109 Y HA -0.304 3.839 4.550 -0.679 0.000 0.114 109 Y C -1.160 174.641 175.900 -0.164 0.000 1.818 109 Y CA 0.428 58.252 58.100 -0.460 0.000 1.160 109 Y CB -1.184 36.816 38.460 -0.767 0.000 1.792 109 Y HN 0.288 8.665 8.280 0.162 0.000 0.304 110 W N 1.813 123.148 121.300 0.058 0.000 2.237 110 W HA 0.087 4.866 4.660 0.200 0.000 0.335 110 W C -0.833 175.826 176.519 0.233 0.000 1.230 110 W CA -1.495 55.937 57.345 0.145 0.000 1.253 110 W CB 0.437 29.924 29.460 0.045 0.000 1.129 110 W HN -0.332 7.352 8.180 -0.828 0.000 0.590 111 L N 1.598 123.186 121.223 0.608 0.000 2.121 111 L HA -0.090 4.498 4.340 0.412 0.000 0.200 111 L C 0.151 177.349 176.870 0.546 0.000 1.132 111 L CA 2.193 57.263 54.840 0.383 0.000 0.782 111 L CB 0.793 42.802 42.059 -0.085 0.000 0.940 111 L HN 0.039 8.580 8.230 0.518 0.000 0.458 112 S N -4.331 111.566 115.700 0.328 0.000 6.857 112 S HA 0.009 4.605 4.470 0.210 0.000 0.074 112 S C -1.117 173.529 174.600 0.077 0.000 1.363 112 S CA -0.232 58.096 58.200 0.213 0.000 1.202 112 S CB 0.415 63.728 63.200 0.188 0.000 1.621 112 S HN -0.383 8.060 8.310 0.221 0.000 0.554 113 R N 4.465 124.997 120.500 0.054 0.000 2.221 113 R HA 0.417 4.763 4.340 0.011 0.000 0.327 113 R C -2.019 174.296 176.300 0.026 0.000 1.033 113 R CA -2.653 53.461 56.100 0.024 0.000 0.887 113 R CB 0.373 30.684 30.300 0.018 0.000 1.057 113 R HN 0.186 8.490 8.270 0.057 0.000 0.455 114 P HA 0.022 4.466 4.420 0.040 0.000 0.235 114 P C -1.240 176.071 177.300 0.019 0.000 1.720 114 P CA -0.068 63.048 63.100 0.027 0.000 1.003 114 P CB -0.911 30.802 31.700 0.021 0.000 1.968 115 R N -0.808 119.702 120.500 0.016 0.000 2.767 115 R HA 0.249 4.596 4.340 0.012 0.000 0.377 115 R C -0.944 175.363 176.300 0.012 0.000 1.151 115 R CA -1.921 54.186 56.100 0.012 0.000 1.046 115 R CB -0.557 29.749 30.300 0.009 0.000 1.404 115 R HN 0.332 8.550 8.270 0.016 0.062 0.580 116 L N -1.296 119.938 121.223 0.018 0.000 3.100 116 L HA 0.252 4.600 4.340 0.014 0.000 0.259 116 L C -0.747 176.136 176.870 0.022 0.000 1.316 116 L CA -0.040 54.812 54.840 0.019 0.000 0.992 116 L CB -0.301 41.774 42.059 0.026 0.000 1.390 116 L HN -0.358 7.819 8.230 0.022 0.066 0.550 117 T N -0.340 114.224 114.554 0.018 0.000 2.942 117 T HA 0.152 4.512 4.350 0.017 0.000 0.327 117 T C -1.207 173.501 174.700 0.012 0.000 1.360 117 T CA -0.254 61.856 62.100 0.017 0.000 1.055 117 T CB 2.020 70.899 68.868 0.019 0.000 1.261 117 T HN -0.741 7.446 8.240 0.015 0.062 0.485 118 Q N 2.442 122.248 119.800 0.011 0.000 2.186 118 Q HA 0.200 4.544 4.340 0.008 0.000 0.241 118 Q C -0.914 175.091 176.000 0.008 0.000 0.849 118 Q CA -0.492 55.316 55.803 0.009 0.000 1.053 118 Q CB 0.690 29.433 28.738 0.008 0.000 1.146 118 Q HN 0.222 8.499 8.270 0.012 0.000 0.475 119 N N 0.000 118.705 118.700 0.009 0.000 1.763 119 N HA 0.000 4.744 4.740 0.007 0.000 0.220 119 N CA 0.000 53.055 53.050 0.008 0.000 0.885 119 N CB 0.000 38.492 38.487 0.009 0.000 1.341 119 N HN 0.000 8.312 8.380 0.010 0.074 0.667