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 1wwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGYM DLMPFINKAG CECLNESDEH GFDNCLRKDT TFLESDCDEQ DATA SEQUENCE LLITVAFNQP VKLYSMKFQG PDNGQGPKYV KIFINLPRSM DFEEAERSEP DATA SEQUENCE TQALELTEDD IKEDGIVPLR YVKFQNVNSV TIFVQSNQGE EETTRISYFT DATA SEQUENCE FIGTPVQATN MNDFKSGPSS G 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.238 115.940 115.700 0.004 0.000 3.654 2 S HA -0.111 4.360 4.470 0.001 0.000 0.640 2 S C -1.352 173.250 174.600 0.003 0.000 2.223 2 S CA 0.572 58.773 58.200 0.002 0.000 2.391 2 S CB 0.497 63.697 63.200 0.000 0.000 0.328 2 S HN 0.110 8.423 8.310 0.004 0.000 1.790 3 S N -0.175 115.525 115.700 0.000 0.000 2.588 3 S HA 0.245 4.716 4.470 0.001 0.000 0.269 3 S C -1.434 173.163 174.600 -0.005 0.000 1.157 3 S CA -0.233 57.967 58.200 -0.001 0.000 0.824 3 S CB 1.751 64.950 63.200 -0.002 0.000 1.126 3 S HN 0.097 8.406 8.310 -0.001 0.000 0.464 4 G N -0.151 108.644 108.800 -0.009 0.000 2.579 4 G HA2 0.147 4.099 3.960 -0.015 0.000 0.292 4 G HA3 0.147 4.100 3.960 -0.013 0.000 0.292 4 G C -1.924 172.961 174.900 -0.025 0.000 1.484 4 G CA 0.070 45.161 45.100 -0.015 0.000 0.813 4 G HN -0.119 8.165 8.290 -0.009 0.000 0.515 5 S N 0.644 116.325 115.700 -0.032 0.000 2.498 5 S HA 0.496 4.932 4.470 -0.057 0.000 0.317 5 S C -1.211 173.355 174.600 -0.058 0.000 1.090 5 S CA -0.287 57.884 58.200 -0.048 0.000 1.089 5 S CB 0.428 63.602 63.200 -0.043 0.000 0.997 5 S HN 0.162 8.457 8.310 -0.026 0.000 0.470 6 S N 3.729 119.377 115.700 -0.086 0.000 2.615 6 S HA 0.073 4.492 4.470 -0.085 0.000 0.268 6 S C -0.545 173.951 174.600 -0.173 0.000 1.146 6 S CA -0.251 57.892 58.200 -0.096 0.000 0.818 6 S CB 0.897 64.062 63.200 -0.058 0.000 1.111 6 S HN 0.174 8.422 8.310 -0.103 0.000 0.465 7 G N 0.605 109.295 108.800 -0.183 0.000 2.508 7 G HA2 0.071 3.737 3.960 -0.490 0.000 0.301 7 G HA3 0.071 3.885 3.960 -0.244 0.000 0.301 7 G C -0.226 174.468 174.900 -0.343 0.000 0.965 7 G CA -0.062 44.843 45.100 -0.327 0.000 1.339 7 G HN 0.085 8.303 8.290 -0.121 0.000 0.455 8 G N 4.958 113.458 108.800 -0.500 0.000 3.191 8 G HA2 0.313 4.126 3.960 -0.245 0.000 0.309 8 G HA3 0.313 4.168 3.960 -0.174 0.000 0.309 8 G C -1.145 173.487 174.900 -0.447 0.000 1.596 8 G CA 0.206 45.098 45.100 -0.346 0.000 0.955 8 G HN -0.080 7.841 8.290 -0.616 0.000 0.508 9 Y N 3.220 123.382 120.300 -0.231 0.000 2.230 9 Y HA -0.113 4.288 4.550 -0.248 0.000 0.354 9 Y C -0.102 175.628 175.900 -0.283 0.000 1.343 9 Y CA -0.137 57.814 58.100 -0.248 0.000 1.693 9 Y CB 1.706 40.032 38.460 -0.223 0.000 1.553 9 Y HN -0.275 7.828 8.280 -0.296 0.000 0.599 10 M N -1.141 118.431 119.600 -0.046 0.000 2.518 10 M HA 0.288 4.649 4.480 -0.199 0.000 0.300 10 M C -0.200 176.059 176.300 -0.069 0.000 1.175 10 M CA -0.893 54.333 55.300 -0.123 0.000 0.890 10 M CB 3.142 35.658 32.600 -0.140 0.000 1.710 10 M HN 0.671 8.862 8.290 0.027 0.115 0.453 11 D N 1.678 122.055 120.400 -0.039 0.000 2.348 11 D HA -0.150 4.556 4.640 -0.015 -0.075 0.216 11 D C 0.526 176.853 176.300 0.046 0.000 0.970 11 D CA 2.178 56.177 54.000 -0.002 0.000 0.889 11 D CB -0.130 40.681 40.800 0.018 0.000 0.912 11 D HN 0.556 8.897 8.370 -0.048 0.000 0.524 12 L N -7.264 113.987 121.223 0.047 0.000 4.179 12 L HA -0.427 3.938 4.340 0.041 0.000 0.418 12 L C 0.777 177.864 176.870 0.361 0.000 1.168 12 L CA 0.625 55.554 54.840 0.148 0.000 0.972 12 L CB -1.654 40.450 42.059 0.076 0.000 2.005 12 L HN -0.262 7.899 8.230 -0.003 0.067 0.935 13 M N 1.040 120.778 119.600 0.230 0.000 2.065 13 M HA -0.174 4.351 4.480 0.075 0.000 0.259 13 M C -0.648 175.761 176.300 0.182 0.000 1.069 13 M CA 4.906 60.296 55.300 0.149 0.000 1.110 13 M CB -1.840 30.824 32.600 0.106 0.000 1.328 13 M HN 0.030 8.378 8.290 0.178 0.049 0.405 14 P HA -0.111 4.331 4.420 0.038 0.000 0.239 14 P C -0.836 176.466 177.300 0.003 0.000 1.184 14 P CA 1.218 64.370 63.100 0.087 0.000 0.760 14 P CB -0.552 31.169 31.700 0.035 0.000 0.884 15 F N -3.229 116.794 119.950 0.121 0.000 2.749 15 F HA 0.032 4.644 4.527 0.142 0.000 0.300 15 F C -0.896 175.019 175.800 0.191 0.000 1.103 15 F CA 0.100 58.218 58.000 0.198 0.000 1.342 15 F CB 1.082 40.245 39.000 0.271 0.000 1.098 15 F HN -0.773 7.671 8.300 0.613 0.224 0.586 16 I N -1.174 119.481 120.570 0.142 0.000 2.428 16 I HA -0.140 3.639 4.170 -0.652 0.000 0.289 16 I C -0.992 175.038 176.117 -0.145 0.000 1.019 16 I CA -0.017 61.131 61.300 -0.254 0.000 1.351 16 I CB 0.958 38.777 38.000 -0.303 0.000 1.412 16 I HN -0.652 7.495 8.210 0.182 0.172 0.513 17 N N 7.113 125.701 118.700 -0.187 0.000 2.602 17 N HA 0.067 4.773 4.740 -0.056 0.000 0.238 17 N C 0.766 176.231 175.510 -0.076 0.000 1.084 17 N CA -1.702 51.294 53.050 -0.090 0.000 0.952 17 N CB -0.707 37.743 38.487 -0.060 0.000 1.244 17 N HN 0.368 8.559 8.380 -0.315 0.000 0.512 18 K N 6.168 126.539 120.400 -0.047 0.000 2.209 18 K HA -0.224 4.084 4.320 -0.019 0.000 0.204 18 K C 1.001 177.597 176.600 -0.006 0.000 1.048 18 K CA 2.660 58.937 56.287 -0.018 0.000 0.940 18 K CB -0.528 31.973 32.500 0.003 0.000 0.729 18 K HN 0.107 8.332 8.250 -0.042 0.000 0.451 19 A N -2.330 120.484 122.820 -0.010 0.000 2.066 19 A HA -0.026 4.297 4.320 0.005 0.000 0.218 19 A C 0.781 178.363 177.584 -0.004 0.000 1.157 19 A CA 1.535 53.571 52.037 -0.002 0.000 0.670 19 A CB 0.011 19.009 19.000 -0.003 0.000 0.804 19 A HN -0.400 7.844 8.150 -0.016 -0.104 0.453 20 G N -2.826 105.965 108.800 -0.014 0.000 3.159 20 G HA2 0.120 4.077 3.960 -0.006 0.000 0.232 20 G HA3 0.120 4.071 3.960 -0.016 0.000 0.232 20 G C -0.408 174.481 174.900 -0.018 0.000 1.116 20 G CA -0.579 44.513 45.100 -0.014 0.000 0.767 20 G HN -0.398 7.812 8.290 -0.024 0.065 0.547 21 C N -0.820 118.468 119.300 -0.020 0.000 2.656 21 C HA -0.122 4.321 4.460 -0.028 0.000 0.391 21 C C -0.817 174.170 174.990 -0.005 0.000 1.300 21 C CA 1.354 60.362 59.018 -0.016 0.000 2.302 21 C CB 1.116 28.855 27.740 -0.002 0.000 2.655 21 C HN -0.608 7.430 8.230 -0.017 0.182 0.656 22 E N 2.208 122.397 120.200 -0.019 0.000 2.292 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.272 22 E C -1.972 174.585 176.600 -0.073 0.000 0.881 22 E CA -0.920 55.465 56.400 -0.025 0.000 0.754 22 E CB 2.875 32.558 29.700 -0.028 0.000 1.201 22 E HN 0.128 8.472 8.360 -0.027 0.000 0.425 23 C N 2.270 121.542 119.300 -0.047 0.000 2.507 23 C HA 0.635 5.021 4.460 -0.325 -0.122 0.319 23 C C -0.940 174.049 174.990 -0.003 0.000 1.208 23 C CA -2.856 56.088 59.018 -0.123 0.000 1.619 23 C CB 2.993 30.751 27.740 0.030 0.000 2.230 23 C HN 0.363 8.598 8.230 0.009 0.000 0.492 24 L N 2.184 123.387 121.223 -0.032 0.000 2.329 24 L HA 0.172 4.610 4.340 0.163 0.000 0.279 24 L C 0.179 177.236 176.870 0.312 0.000 1.014 24 L CA -1.029 53.889 54.840 0.131 0.000 0.814 24 L CB 1.086 43.150 42.059 0.009 0.000 1.257 24 L HN -0.162 7.936 8.230 -0.220 0.000 0.424 25 N N -0.044 118.863 118.700 0.345 0.000 2.747 25 N HA -0.445 4.442 4.740 0.246 0.000 0.249 25 N C -1.483 174.219 175.510 0.321 0.000 1.107 25 N CA 0.528 53.778 53.050 0.333 0.000 0.707 25 N CB -0.502 38.245 38.487 0.433 0.000 1.054 25 N HN 0.525 9.082 8.380 0.294 0.000 0.555 26 E N -1.882 118.515 120.200 0.327 0.000 2.344 26 E HA -0.097 4.442 4.350 0.315 0.000 0.270 26 E C -0.592 176.094 176.600 0.144 0.000 1.021 26 E CA 0.354 56.937 56.400 0.305 0.000 0.887 26 E CB 0.877 30.796 29.700 0.366 0.000 0.997 26 E HN -0.166 8.352 8.360 0.292 0.017 0.429 27 S N 5.660 121.405 115.700 0.074 0.000 2.569 27 S HA -0.164 4.342 4.470 0.059 0.000 0.274 27 S C 0.647 175.259 174.600 0.020 0.000 1.353 27 S CA 0.559 58.790 58.200 0.053 0.000 1.023 27 S CB 1.184 64.435 63.200 0.085 0.000 0.876 27 S HN 0.301 8.619 8.310 0.013 0.000 0.540 28 D N 2.063 122.452 120.400 -0.019 0.000 2.162 28 D HA -0.051 4.585 4.640 -0.007 0.000 0.205 28 D C 0.908 177.151 176.300 -0.094 0.000 0.964 28 D CA 2.292 56.270 54.000 -0.037 0.000 0.847 28 D CB 0.360 41.140 40.800 -0.034 0.000 0.988 28 D HN 0.358 8.716 8.370 -0.021 0.000 0.480 29 E N -2.960 117.116 120.200 -0.207 0.000 2.112 29 E HA -0.107 4.117 4.350 -0.210 0.000 0.190 29 E C 0.320 176.702 176.600 -0.363 0.000 0.979 29 E CA 1.032 57.230 56.400 -0.338 0.000 0.814 29 E CB 0.964 30.349 29.700 -0.525 0.000 0.762 29 E HN -0.463 7.769 8.360 -0.213 0.000 0.460 30 H N 0.115 119.147 119.070 -0.062 0.000 2.472 30 H HA 0.142 4.616 4.556 -0.136 0.000 0.338 30 H C -1.011 174.273 175.328 -0.073 0.000 1.133 30 H CA -0.707 55.280 56.048 -0.101 0.000 1.216 30 H CB 1.625 31.324 29.762 -0.105 0.000 1.497 30 H HN -0.273 7.815 8.280 -0.320 0.000 0.500 31 G N -0.774 108.062 108.800 0.061 0.000 2.417 31 G HA2 0.114 4.298 3.960 0.082 0.000 0.334 31 G HA3 0.114 4.119 3.960 0.075 0.000 0.334 31 G C -0.924 174.016 174.900 0.068 0.000 1.150 31 G CA -1.148 43.993 45.100 0.068 0.000 0.923 31 G HN 0.145 8.467 8.290 0.053 0.000 0.485 32 F N 0.869 120.872 119.950 0.088 0.000 2.811 32 F HA -0.044 4.540 4.527 0.094 0.000 0.301 32 F C 0.030 175.895 175.800 0.108 0.000 1.151 32 F CA 1.158 59.215 58.000 0.094 0.000 1.412 32 F CB 0.507 39.559 39.000 0.087 0.000 1.113 32 F HN 0.087 8.712 8.300 0.299 -0.145 0.579 33 D N -3.453 117.103 120.400 0.260 0.000 2.355 33 D HA -0.012 4.765 4.640 0.227 0.000 0.206 33 D C 0.385 176.776 176.300 0.152 0.000 1.010 33 D CA 1.979 56.096 54.000 0.194 0.000 0.875 33 D CB 0.755 41.635 40.800 0.133 0.000 0.966 33 D HN 0.171 8.585 8.370 0.210 0.082 0.512 34 N N -0.382 118.389 118.700 0.118 0.000 2.459 34 N HA -0.165 4.621 4.740 0.077 0.000 0.181 34 N C 0.254 175.829 175.510 0.108 0.000 1.046 34 N CA 1.730 54.829 53.050 0.081 0.000 0.904 34 N CB -0.239 38.263 38.487 0.024 0.000 0.964 34 N HN -0.485 7.964 8.380 0.114 0.000 0.444 35 C N -5.218 114.171 119.300 0.149 0.000 2.559 35 C HA 0.218 4.910 4.460 0.154 -0.140 0.300 35 C C -0.218 174.919 174.990 0.245 0.000 1.288 35 C CA -1.411 57.713 59.018 0.176 0.000 1.699 35 C CB -1.240 26.585 27.740 0.142 0.000 1.819 35 C HN -0.267 8.015 8.230 0.169 0.050 0.600 36 L N -0.368 120.987 121.223 0.219 0.000 2.357 36 L HA 0.117 4.680 4.340 0.153 -0.131 0.211 36 L C 0.143 177.121 176.870 0.181 0.000 1.075 36 L CA 1.197 56.135 54.840 0.164 0.000 0.830 36 L CB 1.042 43.174 42.059 0.121 0.000 0.996 36 L HN -0.833 7.408 8.230 0.187 0.102 0.467 37 R N -3.679 116.955 120.500 0.224 0.000 2.668 37 R HA 0.251 4.799 4.340 0.347 0.000 0.279 37 R C 0.178 176.633 176.300 0.260 0.000 0.976 37 R CA -2.748 53.508 56.100 0.260 0.000 0.978 37 R CB 0.816 31.203 30.300 0.146 0.000 1.133 37 R HN -0.454 7.926 8.270 0.183 0.000 0.484 38 K N 0.898 121.383 120.400 0.142 0.000 2.211 38 K HA -0.224 4.037 4.320 -0.098 0.000 0.203 38 K C -0.432 176.159 176.600 -0.016 0.000 1.050 38 K CA 2.401 58.634 56.287 -0.090 0.000 0.945 38 K CB 0.222 32.525 32.500 -0.328 0.000 0.732 38 K HN 0.436 8.787 8.250 0.169 0.000 0.451 39 D N -0.664 119.748 120.400 0.020 0.000 2.518 39 D HA 0.246 4.890 4.640 0.008 0.000 0.230 39 D C -0.604 175.715 176.300 0.032 0.000 1.138 39 D CA -0.471 53.540 54.000 0.019 0.000 0.964 39 D CB -1.005 39.804 40.800 0.015 0.000 1.011 39 D HN -0.315 8.056 8.370 0.042 0.025 0.517 40 T N 0.083 114.656 114.554 0.032 0.000 2.652 40 T HA 0.112 4.466 4.350 0.008 0.000 0.303 40 T C -1.236 173.464 174.700 0.000 0.000 1.738 40 T CA -0.477 61.635 62.100 0.021 0.000 0.969 40 T CB 1.478 70.371 68.868 0.042 0.000 1.778 40 T HN -0.731 7.529 8.240 0.033 0.000 0.494 41 T N -0.438 114.083 114.554 -0.055 0.000 2.667 41 T HA 0.054 4.279 4.350 -0.209 0.000 0.305 41 T C -1.276 173.344 174.700 -0.132 0.000 1.022 41 T CA 0.013 62.001 62.100 -0.187 0.000 0.995 41 T CB 0.587 69.294 68.868 -0.268 0.000 1.026 41 T HN -0.048 8.165 8.240 -0.043 0.000 0.527 42 F N -4.406 115.490 119.950 -0.090 0.000 2.483 42 F HA 0.534 5.096 4.527 -0.097 -0.094 0.329 42 F C -1.124 174.527 175.800 -0.248 0.000 1.064 42 F CA -2.937 54.969 58.000 -0.156 0.000 0.986 42 F CB 2.165 41.051 39.000 -0.191 0.000 1.218 42 F HN -0.208 7.360 8.300 -1.220 0.000 0.484 43 L N 1.429 122.677 121.223 0.042 0.000 2.264 43 L HA 0.331 4.603 4.340 -0.113 0.000 0.287 43 L C -1.674 175.113 176.870 -0.138 0.000 1.039 43 L CA -0.974 53.777 54.840 -0.149 0.000 0.829 43 L CB 1.034 42.842 42.059 -0.418 0.000 1.211 43 L HN 0.784 8.939 8.230 0.061 0.111 0.427 44 E N 7.123 127.281 120.200 -0.069 0.000 2.175 44 E HA 0.233 4.535 4.350 -0.080 0.000 0.278 44 E C -0.859 175.760 176.600 0.031 0.000 0.969 44 E CA -1.621 54.769 56.400 -0.016 0.000 0.796 44 E CB 2.848 32.573 29.700 0.042 0.000 1.104 44 E HN 0.027 8.347 8.360 -0.068 0.000 0.395 45 S N 6.392 122.094 115.700 0.003 0.000 2.523 45 S HA 0.075 4.570 4.470 0.041 0.000 0.275 45 S C -0.077 174.567 174.600 0.075 0.000 1.281 45 S CA 0.244 58.471 58.200 0.045 0.000 1.050 45 S CB 0.675 63.912 63.200 0.062 0.000 0.937 45 S HN -0.123 8.174 8.310 -0.022 0.000 0.492 46 D N 2.843 123.296 120.400 0.088 0.000 2.395 46 D HA 0.074 4.759 4.640 0.075 0.000 0.226 46 D C -0.725 175.618 176.300 0.071 0.000 1.146 46 D CA 1.361 55.407 54.000 0.077 0.000 0.830 46 D CB 0.229 41.070 40.800 0.069 0.000 0.958 46 D HN 0.509 8.936 8.370 0.095 0.000 0.501 47 C N -2.800 116.549 119.300 0.083 0.000 3.166 47 C HA 0.156 4.654 4.460 0.063 0.000 0.354 47 C C -1.623 173.416 174.990 0.082 0.000 2.030 47 C CA 0.524 59.592 59.018 0.082 0.000 1.866 47 C CB 1.451 29.253 27.740 0.104 0.000 2.020 47 C HN -0.242 7.939 8.230 0.089 0.103 0.618 48 D N -3.078 117.386 120.400 0.105 0.000 3.024 48 D HA 0.141 5.031 4.640 0.066 -0.211 0.354 48 D C -0.918 175.449 176.300 0.111 0.000 1.431 48 D CA 0.098 54.154 54.000 0.093 0.000 0.842 48 D CB 2.178 43.034 40.800 0.093 0.000 1.437 48 D HN -0.610 7.838 8.370 0.131 0.000 0.507 49 E N -0.177 120.074 120.200 0.085 0.000 2.676 49 E HA -0.089 4.307 4.350 0.077 0.000 0.318 49 E C -1.375 175.274 176.600 0.083 0.000 1.514 49 E CA 0.449 56.890 56.400 0.068 0.000 1.667 49 E CB -2.276 27.439 29.700 0.025 0.000 1.336 49 E HN 0.332 8.734 8.360 0.069 0.000 0.492 50 Q N -1.637 118.287 119.800 0.206 0.000 2.144 50 Q HA 0.202 4.941 4.340 0.281 -0.231 0.305 50 Q C -1.742 174.550 176.000 0.486 0.000 0.876 50 Q CA -0.953 55.085 55.803 0.393 0.000 1.130 50 Q CB 0.898 29.936 28.738 0.500 0.000 1.267 50 Q HN -0.145 8.168 8.270 0.220 0.089 0.433 51 L N -1.232 120.197 121.223 0.343 0.000 2.343 51 L HA 0.174 4.709 4.340 0.325 0.000 0.275 51 L C -1.342 175.660 176.870 0.220 0.000 1.056 51 L CA -0.490 54.556 54.840 0.344 0.000 0.804 51 L CB 1.433 43.819 42.059 0.546 0.000 1.203 51 L HN -0.549 7.832 8.230 0.252 0.000 0.440 52 L N 0.204 121.411 121.223 -0.027 0.000 2.333 52 L HA 0.725 5.225 4.340 0.010 -0.154 0.269 52 L C -1.017 175.588 176.870 -0.443 0.000 1.010 52 L CA -0.911 53.833 54.840 -0.161 0.000 0.818 52 L CB 4.128 46.004 42.059 -0.304 0.000 1.306 52 L HN -0.384 7.822 8.230 -0.041 0.000 0.430 53 I N 1.355 121.699 120.570 -0.376 0.000 2.468 53 I HA 0.329 4.128 4.170 -0.618 0.000 0.284 53 I C -1.175 174.830 176.117 -0.187 0.000 1.038 53 I CA -0.420 60.608 61.300 -0.453 0.000 1.083 53 I CB 2.589 40.265 38.000 -0.541 0.000 1.223 53 I HN 0.985 8.954 8.210 -0.225 0.106 0.443 54 T N 9.276 123.751 114.554 -0.131 0.000 2.907 54 T HA 0.358 4.709 4.350 0.001 0.000 0.284 54 T C -0.766 173.952 174.700 0.029 0.000 1.004 54 T CA -0.361 61.721 62.100 -0.030 0.000 1.063 54 T CB 1.375 70.214 68.868 -0.049 0.000 0.992 54 T HN 0.830 8.959 8.240 -0.186 0.000 0.483 55 V N 4.639 124.587 119.914 0.057 0.000 2.569 55 V HA 0.183 4.268 4.120 -0.059 0.000 0.301 55 V C -2.323 173.715 176.094 -0.094 0.000 1.044 55 V CA -1.864 60.423 62.300 -0.022 0.000 0.874 55 V CB 2.304 34.159 31.823 0.054 0.000 1.002 55 V HN 0.570 8.806 8.190 0.078 0.000 0.424 56 A N 7.467 130.187 122.820 -0.167 0.000 2.253 56 A HA 0.379 4.696 4.320 -0.004 0.000 0.316 56 A C -1.798 175.676 177.584 -0.183 0.000 1.327 56 A CA -1.575 50.404 52.037 -0.097 0.000 0.917 56 A CB 1.537 20.512 19.000 -0.043 0.000 1.162 56 A HN 0.358 8.402 8.150 -0.177 0.000 0.535 57 F N 4.218 124.189 119.950 0.036 0.000 2.405 57 F HA 0.267 4.962 4.527 0.067 -0.128 0.355 57 F C 0.595 176.423 175.800 0.047 0.000 1.121 57 F CA -0.069 57.959 58.000 0.047 0.000 1.112 57 F CB 1.212 40.228 39.000 0.026 0.000 1.126 57 F HN 0.337 8.767 8.300 0.218 0.000 0.481 58 N N 3.196 122.026 118.700 0.216 0.000 2.364 58 N HA -0.221 4.579 4.740 0.100 0.000 0.183 58 N C -0.298 175.302 175.510 0.151 0.000 1.022 58 N CA 2.156 55.288 53.050 0.137 0.000 0.883 58 N CB 0.582 39.121 38.487 0.087 0.000 0.965 58 N HN 0.411 8.913 8.380 0.205 0.000 0.438 59 Q N -3.412 116.518 119.800 0.217 0.000 2.372 59 Q HA 0.421 4.830 4.340 0.114 0.000 0.273 59 Q C -2.694 173.371 176.000 0.107 0.000 1.078 59 Q CA -3.159 52.740 55.803 0.160 0.000 0.806 59 Q CB 1.383 30.236 28.738 0.192 0.000 1.332 59 Q HN -0.568 7.854 8.270 0.321 0.040 0.435 60 P HA 0.149 4.788 4.420 -0.047 -0.247 0.269 60 P C -0.862 176.383 177.300 -0.092 0.000 1.263 60 P CA -0.301 62.782 63.100 -0.029 0.000 0.813 60 P CB -0.028 31.667 31.700 -0.010 0.000 0.868 61 V N -0.420 119.354 119.914 -0.232 0.000 3.302 61 V HA 0.412 4.514 4.120 -0.170 -0.084 0.304 61 V C -1.707 174.230 176.094 -0.262 0.000 1.209 61 V CA -3.099 59.033 62.300 -0.280 0.000 1.032 61 V CB 2.489 34.021 31.823 -0.484 0.000 1.219 61 V HN -0.293 7.706 8.190 -0.319 0.000 0.469 62 K N -0.955 119.315 120.400 -0.216 0.000 2.413 62 K HA 0.557 4.995 4.320 -0.208 -0.242 0.257 62 K C -0.905 175.541 176.600 -0.257 0.000 0.946 62 K CA -1.946 54.220 56.287 -0.201 0.000 0.823 62 K CB 2.376 34.811 32.500 -0.108 0.000 1.109 62 K HN 0.012 8.150 8.250 -0.186 0.000 0.427 63 L N 4.976 125.983 121.223 -0.359 0.000 2.356 63 L HA 0.070 4.215 4.340 -0.326 0.000 0.282 63 L C 0.229 176.974 176.870 -0.208 0.000 1.132 63 L CA 0.003 54.590 54.840 -0.422 0.000 0.923 63 L CB -1.607 39.852 42.059 -1.001 0.000 1.278 63 L HN 0.298 8.360 8.230 -0.281 0.000 0.436 64 Y N 3.602 123.829 120.300 -0.121 0.000 2.365 64 Y HA -0.274 4.276 4.550 -0.000 0.000 0.293 64 Y C -0.033 175.768 175.900 -0.164 0.000 1.119 64 Y CA 2.832 60.838 58.100 -0.157 0.000 1.203 64 Y CB 1.091 39.289 38.460 -0.436 0.000 1.026 64 Y HN -0.093 8.254 8.280 0.113 0.000 0.549 65 S N -4.486 111.213 115.700 -0.002 0.000 2.643 65 S HA 0.546 5.220 4.470 0.002 -0.204 0.270 65 S C -1.877 172.744 174.600 0.035 0.000 1.166 65 S CA -1.210 56.981 58.200 -0.016 0.000 0.815 65 S CB 3.484 66.626 63.200 -0.097 0.000 1.139 65 S HN 0.023 8.347 8.310 0.023 0.000 0.472 66 M N 0.848 120.428 119.600 -0.034 0.000 2.324 66 M HA 0.316 4.785 4.480 -0.203 -0.110 0.288 66 M C -2.403 173.855 176.300 -0.070 0.000 1.097 66 M CA 0.041 55.248 55.300 -0.153 0.000 0.928 66 M CB 4.584 36.992 32.600 -0.320 0.000 1.648 66 M HN 0.755 8.914 8.290 -0.030 0.114 0.460 67 K N 6.936 127.301 120.400 -0.060 0.000 2.296 67 K HA 0.270 4.636 4.320 0.077 0.000 0.257 67 K C -2.065 174.648 176.600 0.190 0.000 1.088 67 K CA -0.979 55.336 56.287 0.046 0.000 0.980 67 K CB 0.304 32.811 32.500 0.012 0.000 1.430 67 K HN 0.013 8.171 8.250 -0.154 0.000 0.441 68 F N 5.386 125.328 119.950 -0.013 0.000 2.426 68 F HA 0.516 5.071 4.527 0.046 0.000 0.348 68 F C -1.526 174.294 175.800 0.032 0.000 1.124 68 F CA -1.764 56.240 58.000 0.008 0.000 1.008 68 F CB 2.938 41.906 39.000 -0.054 0.000 1.139 68 F HN -0.123 8.319 8.300 0.237 0.000 0.452 69 Q N 2.773 122.485 119.800 -0.146 0.000 2.878 69 Q HA 0.426 4.725 4.340 -0.068 0.000 0.341 69 Q C -2.105 173.784 176.000 -0.184 0.000 0.824 69 Q CA -1.593 54.154 55.803 -0.093 0.000 0.811 69 Q CB 3.390 32.148 28.738 0.034 0.000 1.364 69 Q HN -0.263 7.835 8.270 -0.286 0.000 0.514 70 G N -1.916 106.822 108.800 -0.103 0.000 3.021 70 G HA2 0.520 4.538 3.960 -0.136 0.000 0.290 70 G HA3 0.520 4.605 3.960 -0.136 -0.207 0.290 70 G C -3.099 171.754 174.900 -0.078 0.000 1.291 70 G CA -1.660 43.370 45.100 -0.117 0.000 0.834 70 G HN -0.107 8.146 8.290 -0.061 0.000 0.564 71 P HA 0.167 4.546 4.420 -0.068 0.000 0.288 71 P C -0.979 176.264 177.300 -0.095 0.000 1.291 71 P CA -0.643 62.386 63.100 -0.117 0.000 0.766 71 P CB 0.558 32.109 31.700 -0.249 0.000 1.242 72 D N -1.545 118.802 120.400 -0.088 0.000 2.587 72 D HA 0.123 4.730 4.640 -0.056 0.000 0.233 72 D C -0.524 175.730 176.300 -0.076 0.000 1.213 72 D CA 0.399 54.360 54.000 -0.065 0.000 0.827 72 D CB -0.807 39.967 40.800 -0.043 0.000 1.006 72 D HN 0.195 8.508 8.370 -0.095 0.000 0.490 73 N N -0.457 118.179 118.700 -0.106 0.000 2.463 73 N HA -0.010 4.679 4.740 -0.084 0.000 0.183 73 N C 0.606 176.066 175.510 -0.082 0.000 1.064 73 N CA 0.433 53.420 53.050 -0.104 0.000 0.879 73 N CB 0.948 39.344 38.487 -0.153 0.000 1.148 73 N HN -0.355 7.860 8.380 -0.126 0.089 0.451 74 G N -1.074 107.676 108.800 -0.084 0.000 2.157 74 G HA2 -0.172 3.756 3.960 -0.052 0.000 0.114 74 G HA3 -0.172 3.755 3.960 -0.054 0.000 0.114 74 G C -1.544 173.315 174.900 -0.067 0.000 1.041 74 G CA -0.445 44.617 45.100 -0.063 0.000 0.714 74 G HN 0.108 8.339 8.290 -0.098 0.000 0.492 75 Q N -0.207 119.540 119.800 -0.089 0.000 2.464 75 Q HA 0.212 4.513 4.340 -0.066 0.000 0.256 75 Q C -1.385 174.559 176.000 -0.093 0.000 1.020 75 Q CA -1.212 54.538 55.803 -0.089 0.000 0.716 75 Q CB 1.593 30.262 28.738 -0.115 0.000 1.230 75 Q HN -0.326 7.880 8.270 -0.106 0.000 0.494 76 G N 1.858 110.619 108.800 -0.066 0.000 2.563 76 G HA2 0.476 4.371 3.960 -0.109 0.000 0.302 76 G HA3 0.476 4.401 3.960 -0.058 0.000 0.302 76 G C -3.303 171.577 174.900 -0.033 0.000 1.301 76 G CA -2.726 42.333 45.100 -0.069 0.000 0.965 76 G HN 0.006 8.268 8.290 -0.048 0.000 0.480 77 P HA 0.081 4.528 4.420 0.045 0.000 0.271 77 P C -1.783 175.570 177.300 0.088 0.000 1.216 77 P CA -0.647 62.489 63.100 0.060 0.000 0.776 77 P CB 1.253 33.057 31.700 0.174 0.000 0.881 78 K N 1.271 121.720 120.400 0.081 0.000 2.386 78 K HA 0.122 4.598 4.320 0.078 -0.109 0.237 78 K C -0.765 175.893 176.600 0.098 0.000 1.122 78 K CA -0.085 56.255 56.287 0.087 0.000 0.838 78 K CB 2.421 34.971 32.500 0.084 0.000 1.364 78 K HN 0.259 8.452 8.250 0.073 0.100 0.440 79 Y N 2.038 122.325 120.300 -0.022 0.000 2.556 79 Y HA 0.207 4.899 4.550 -0.032 -0.160 0.352 79 Y C -1.345 174.504 175.900 -0.084 0.000 1.006 79 Y CA 0.191 58.265 58.100 -0.044 0.000 1.277 79 Y CB -0.413 38.020 38.460 -0.045 0.000 1.136 79 Y HN -0.187 8.211 8.280 0.197 0.000 0.523 80 V N 4.794 124.525 119.914 -0.306 0.000 2.495 80 V HA 0.566 4.686 4.120 -0.236 -0.142 0.298 80 V C -0.903 174.983 176.094 -0.346 0.000 1.031 80 V CA -2.373 59.759 62.300 -0.281 0.000 0.871 80 V CB 2.113 33.777 31.823 -0.264 0.000 0.988 80 V HN -0.329 7.648 8.190 -0.355 0.000 0.432 81 K N 5.625 125.918 120.400 -0.179 0.000 2.248 81 K HA 0.233 4.388 4.320 -0.276 0.000 0.281 81 K C -1.586 174.979 176.600 -0.059 0.000 1.054 81 K CA -0.761 55.463 56.287 -0.106 0.000 0.903 81 K CB 0.689 33.329 32.500 0.234 0.000 1.077 81 K HN 0.218 8.396 8.250 -0.120 0.000 0.474 82 I N 3.703 124.128 120.570 -0.241 0.000 2.385 82 I HA 0.450 4.795 4.170 0.040 -0.152 0.294 82 I C -0.935 175.004 176.117 -0.296 0.000 0.988 82 I CA -0.430 60.805 61.300 -0.109 0.000 1.265 82 I CB 1.636 39.621 38.000 -0.026 0.000 1.388 82 I HN 0.499 8.528 8.210 -0.301 0.000 0.480 83 F N 4.759 124.764 119.950 0.092 0.000 2.576 83 F HA 0.426 5.013 4.527 0.099 0.000 0.313 83 F C -1.191 174.674 175.800 0.109 0.000 1.078 83 F CA -1.081 56.973 58.000 0.090 0.000 0.921 83 F CB 4.069 43.095 39.000 0.044 0.000 1.232 83 F HN 0.821 9.314 8.300 0.322 0.000 0.459 84 I N -5.750 114.984 120.570 0.273 0.000 3.191 84 I HA 0.861 5.355 4.170 0.175 -0.218 0.313 84 I C -0.601 175.597 176.117 0.134 0.000 1.193 84 I CA -2.124 59.291 61.300 0.192 0.000 0.968 84 I CB 3.971 42.106 38.000 0.223 0.000 1.262 84 I HN -0.301 8.063 8.210 0.257 0.000 0.456 85 N N -2.465 116.290 118.700 0.092 0.000 2.708 85 N HA -0.467 4.302 4.740 0.050 0.000 0.249 85 N C -0.810 174.736 175.510 0.060 0.000 1.097 85 N CA 1.372 54.457 53.050 0.059 0.000 0.710 85 N CB -1.319 37.188 38.487 0.034 0.000 1.032 85 N HN 0.016 8.451 8.380 0.092 0.000 0.551 86 L N -1.781 119.485 121.223 0.072 0.000 2.473 86 L HA 0.054 4.425 4.340 0.052 0.000 0.268 86 L C -0.531 176.354 176.870 0.025 0.000 1.215 86 L CA -0.922 53.946 54.840 0.048 0.000 0.823 86 L CB -0.030 42.050 42.059 0.035 0.000 1.099 86 L HN -0.461 7.799 8.230 0.087 0.022 0.483 87 P HA 0.026 4.450 4.420 0.008 0.000 0.223 87 P C -0.609 176.690 177.300 -0.000 0.000 1.151 87 P CA 1.177 64.278 63.100 0.003 0.000 0.787 87 P CB 0.435 32.131 31.700 -0.005 0.000 0.788 88 R N -6.999 113.497 120.500 -0.006 0.000 2.096 88 R HA 0.067 4.408 4.340 0.001 0.000 0.046 88 R C -0.988 175.302 176.300 -0.017 0.000 0.822 88 R CA 0.395 56.490 56.100 -0.007 0.000 3.157 88 R CB -0.101 30.192 30.300 -0.010 0.000 1.108 88 R HN -0.223 7.999 8.270 -0.010 0.041 0.542 89 S N -1.838 113.839 115.700 -0.037 0.000 2.656 89 S HA 0.084 4.523 4.470 -0.051 0.000 0.265 89 S C -1.864 172.665 174.600 -0.118 0.000 1.132 89 S CA 0.152 58.314 58.200 -0.063 0.000 0.819 89 S CB 2.983 66.149 63.200 -0.058 0.000 1.119 89 S HN -0.778 7.507 8.310 -0.041 0.000 0.476 90 M N 2.919 122.412 119.600 -0.178 0.000 2.321 90 M HA 0.149 4.453 4.480 -0.295 0.000 0.315 90 M C -2.201 173.912 176.300 -0.311 0.000 1.052 90 M CA -0.635 54.483 55.300 -0.304 0.000 0.936 90 M CB 2.640 34.965 32.600 -0.460 0.000 1.639 90 M HN 0.428 8.625 8.290 -0.156 0.000 0.433 91 D N 3.691 123.915 120.400 -0.293 0.000 2.567 91 D HA 0.140 4.671 4.640 -0.181 0.000 0.275 91 D C 0.962 177.031 176.300 -0.386 0.000 1.195 91 D CA -1.363 52.509 54.000 -0.212 0.000 1.087 91 D CB 1.367 42.139 40.800 -0.048 0.000 1.165 91 D HN -0.032 8.168 8.370 -0.284 0.000 0.609 92 F N -0.627 119.135 119.950 -0.314 0.000 2.234 92 F HA -0.078 4.045 4.527 -0.673 0.000 0.296 92 F C 1.298 176.924 175.800 -0.291 0.000 1.089 92 F CA 2.698 60.467 58.000 -0.386 0.000 1.343 92 F CB 0.100 38.973 39.000 -0.211 0.000 1.040 92 F HN 0.013 8.544 8.300 0.385 0.000 0.498 93 E N -1.677 118.526 120.200 0.005 0.000 2.122 93 E HA -0.196 4.156 4.350 0.004 0.000 0.190 93 E C 1.748 178.305 176.600 -0.072 0.000 0.977 93 E CA 2.667 59.056 56.400 -0.019 0.000 0.820 93 E CB -0.372 29.327 29.700 -0.002 0.000 0.770 93 E HN 0.166 8.557 8.360 0.052 0.000 0.462 94 E N -1.848 118.274 120.200 -0.130 0.000 2.274 94 E HA -0.220 4.071 4.350 -0.098 0.000 0.194 94 E C 1.465 177.910 176.600 -0.258 0.000 0.996 94 E CA 2.622 58.923 56.400 -0.165 0.000 0.840 94 E CB -0.355 29.232 29.700 -0.188 0.000 0.772 94 E HN 0.378 8.660 8.360 -0.129 0.000 0.491 95 A N -3.805 118.794 122.820 -0.369 0.000 2.208 95 A HA -0.043 3.873 4.320 -0.673 0.000 0.209 95 A C -0.073 177.509 177.584 -0.003 0.000 1.161 95 A CA 1.519 53.305 52.037 -0.418 0.000 0.782 95 A CB -0.174 18.383 19.000 -0.739 0.000 0.816 95 A HN -0.615 7.279 8.150 -0.372 0.033 0.477 96 E N -2.081 118.117 120.200 -0.003 0.000 2.175 96 E HA -0.018 4.451 4.350 0.199 0.000 0.195 96 E C 1.550 178.211 176.600 0.103 0.000 0.934 96 E CA 1.310 57.776 56.400 0.110 0.000 0.870 96 E CB 1.097 30.851 29.700 0.090 0.000 0.838 96 E HN -0.681 7.445 8.360 -0.080 0.185 0.474 97 R N -2.090 118.443 120.500 0.055 0.000 2.075 97 R HA -0.141 4.234 4.340 0.058 0.000 0.232 97 R C 1.159 177.507 176.300 0.080 0.000 1.126 97 R CA 1.840 57.972 56.100 0.054 0.000 0.963 97 R CB 0.297 30.612 30.300 0.025 0.000 0.858 97 R HN -0.324 7.957 8.270 0.019 0.000 0.435 98 S N 1.418 117.176 115.700 0.096 0.000 2.525 98 S HA 0.046 4.589 4.470 0.123 0.000 0.278 98 S C -1.261 173.523 174.600 0.307 0.000 1.234 98 S CA 0.032 58.329 58.200 0.162 0.000 1.058 98 S CB 1.390 64.676 63.200 0.143 0.000 0.983 98 S HN -0.625 7.718 8.310 0.055 0.000 0.495 99 E N 4.369 124.703 120.200 0.224 0.000 2.343 99 E HA 0.132 4.601 4.350 0.199 0.000 0.269 99 E C -1.607 174.995 176.600 0.003 0.000 1.047 99 E CA -2.531 53.960 56.400 0.152 0.000 0.874 99 E CB -0.104 29.630 29.700 0.056 0.000 1.033 99 E HN 0.138 8.590 8.360 0.154 0.000 0.409 100 P HA 0.011 3.087 4.420 -2.287 -0.029 0.274 100 P C -0.769 176.247 177.300 -0.474 0.000 1.260 100 P CA -0.485 61.960 63.100 -1.092 0.000 0.793 100 P CB 1.109 32.245 31.700 -0.939 0.000 1.048 101 T N -1.877 112.439 114.554 -0.397 0.000 3.014 101 T HA -0.115 4.112 4.350 -0.205 0.000 0.263 101 T C -0.267 174.324 174.700 -0.181 0.000 1.078 101 T CA 3.461 65.432 62.100 -0.214 0.000 1.135 101 T CB 0.653 69.443 68.868 -0.131 0.000 0.895 101 T HN 0.447 8.272 8.240 -0.519 0.104 0.480 102 Q N -0.326 119.405 119.800 -0.114 0.000 2.006 102 Q HA -0.006 4.285 4.340 -0.081 0.000 0.158 102 Q C -1.678 174.249 176.000 -0.121 0.000 0.530 102 Q CA 0.012 55.784 55.803 -0.051 0.000 0.784 102 Q CB 2.458 31.290 28.738 0.157 0.000 1.031 102 Q HN -0.811 7.327 8.270 -0.175 0.027 0.368 103 A N -0.745 121.973 122.820 -0.169 0.000 1.822 103 A HA -0.274 4.064 4.320 -0.339 -0.221 0.430 103 A C -1.048 176.371 177.584 -0.274 0.000 0.670 103 A CA 0.791 52.652 52.037 -0.294 0.000 0.445 103 A CB -0.798 18.008 19.000 -0.323 0.000 2.517 103 A HN -0.060 8.014 8.150 -0.127 0.000 0.345 104 L N 1.931 122.968 121.223 -0.309 0.000 2.376 104 L HA 0.385 4.642 4.340 -0.137 0.000 0.258 104 L C -1.064 175.688 176.870 -0.197 0.000 1.013 104 L CA -1.224 53.502 54.840 -0.189 0.000 0.822 104 L CB 3.946 45.953 42.059 -0.088 0.000 1.388 104 L HN -0.188 7.834 8.230 -0.348 0.000 0.413 105 E N 1.557 121.739 120.200 -0.030 0.000 1.986 105 E HA 0.074 4.598 4.350 0.087 -0.121 0.264 105 E C -0.455 176.173 176.600 0.047 0.000 1.023 105 E CA -1.170 55.275 56.400 0.076 0.000 0.834 105 E CB -0.474 29.332 29.700 0.177 0.000 1.111 105 E HN 0.077 8.440 8.360 0.005 0.000 0.417 106 L N 6.866 128.107 121.223 0.031 0.000 2.514 106 L HA -0.247 4.250 4.340 0.033 -0.138 0.280 106 L C -0.113 176.786 176.870 0.049 0.000 1.223 106 L CA 1.099 55.965 54.840 0.043 0.000 0.864 106 L CB -0.308 41.791 42.059 0.067 0.000 1.118 106 L HN 0.224 8.391 8.230 0.010 0.070 0.494 107 T N -0.286 114.293 114.554 0.041 0.000 2.919 107 T HA 0.352 4.819 4.350 0.036 -0.096 0.282 107 T C 1.087 175.805 174.700 0.030 0.000 1.020 107 T CA -2.886 59.235 62.100 0.035 0.000 0.994 107 T CB 2.908 71.795 68.868 0.030 0.000 1.180 107 T HN -0.223 8.327 8.240 0.040 -0.285 0.566 108 E N -0.037 120.177 120.200 0.023 0.000 2.209 108 E HA -0.287 4.071 4.350 0.014 0.000 0.196 108 E C -0.002 176.610 176.600 0.020 0.000 0.993 108 E CA 3.169 59.579 56.400 0.017 0.000 0.819 108 E CB -0.498 29.209 29.700 0.011 0.000 0.745 108 E HN 0.387 8.760 8.360 0.021 0.000 0.477 109 D N -3.159 117.255 120.400 0.023 0.000 2.347 109 D HA 0.057 4.711 4.640 0.023 0.000 0.213 109 D C 0.501 176.821 176.300 0.033 0.000 0.985 109 D CA 2.387 56.403 54.000 0.026 0.000 0.879 109 D CB 0.464 41.278 40.800 0.024 0.000 0.919 109 D HN -0.318 8.030 8.370 0.024 0.036 0.526 110 D N -2.219 118.204 120.400 0.038 0.000 2.366 110 D HA 0.079 4.823 4.640 0.048 -0.075 0.205 110 D C 1.095 177.432 176.300 0.061 0.000 1.022 110 D CA 1.514 55.543 54.000 0.048 0.000 0.868 110 D CB 1.172 42.000 40.800 0.047 0.000 0.953 110 D HN -0.020 8.175 8.370 0.035 0.196 0.514 111 I N -7.682 112.916 120.570 0.047 0.000 3.856 111 I HA 0.427 4.790 4.170 0.056 -0.160 0.330 111 I C -2.221 173.912 176.117 0.026 0.000 1.546 111 I CA -1.514 59.809 61.300 0.039 0.000 1.132 111 I CB -0.110 37.902 38.000 0.021 0.000 1.157 111 I HN -0.697 7.389 8.210 0.038 0.146 0.440 112 K N 0.491 120.911 120.400 0.032 0.000 2.520 112 K HA 0.069 4.395 4.320 0.011 0.000 0.256 112 K C 1.004 177.621 176.600 0.028 0.000 1.033 112 K CA -0.848 55.452 56.287 0.022 0.000 1.007 112 K CB 0.705 33.217 32.500 0.020 0.000 1.330 112 K HN -0.927 7.277 8.250 0.039 0.070 0.507 113 E N -3.198 117.012 120.200 0.016 0.000 2.130 113 E HA -0.387 3.964 4.350 0.001 0.000 0.196 113 E C -0.473 176.143 176.600 0.027 0.000 0.998 113 E CA 2.594 59.000 56.400 0.010 0.000 0.806 113 E CB -0.284 29.416 29.700 0.001 0.000 0.738 113 E HN 0.362 8.728 8.360 0.011 0.000 0.459 114 D N -2.725 117.699 120.400 0.039 0.000 2.788 114 D HA 0.117 4.799 4.640 0.070 0.000 0.289 114 D C -0.434 175.905 176.300 0.066 0.000 1.340 114 D CA -0.926 53.108 54.000 0.057 0.000 0.831 114 D CB -0.764 40.065 40.800 0.048 0.000 1.103 114 D HN -0.523 7.853 8.370 0.033 0.013 0.476 115 G N -0.630 108.212 108.800 0.071 0.000 2.432 115 G HA2 -0.128 4.088 3.960 0.054 0.000 0.239 115 G HA3 -0.128 3.946 3.960 0.070 -0.072 0.239 115 G C -1.505 173.441 174.900 0.077 0.000 1.291 115 G CA 0.721 45.862 45.100 0.068 0.000 0.863 115 G HN -0.309 7.855 8.290 0.071 0.168 0.560 116 I N 1.753 122.358 120.570 0.058 0.000 2.619 116 I HA 0.244 4.446 4.170 0.052 0.000 0.292 116 I C -1.895 174.241 176.117 0.032 0.000 1.100 116 I CA -1.602 59.725 61.300 0.046 0.000 1.043 116 I CB 4.259 42.281 38.000 0.037 0.000 1.239 116 I HN -0.439 7.801 8.210 0.051 0.000 0.420 117 V N 7.933 127.859 119.914 0.019 0.000 2.284 117 V HA 0.423 4.552 4.120 0.015 0.000 0.274 117 V C -1.998 174.096 176.094 0.000 0.000 1.023 117 V CA -3.749 58.556 62.300 0.007 0.000 0.808 117 V CB 1.073 32.891 31.823 -0.007 0.000 1.035 117 V HN 0.348 8.546 8.190 0.013 0.000 0.445 118 P HA 0.031 4.450 4.420 -0.002 0.000 0.269 118 P C -0.985 176.342 177.300 0.045 0.000 1.263 118 P CA -0.458 62.651 63.100 0.016 0.000 0.813 118 P CB -0.951 30.761 31.700 0.019 0.000 0.868 119 L N 2.732 123.997 121.223 0.070 0.000 2.642 119 L HA 0.265 4.686 4.340 0.134 0.000 0.229 119 L C 0.127 177.120 176.870 0.205 0.000 1.179 119 L CA -1.342 53.589 54.840 0.152 0.000 0.834 119 L CB 1.218 43.372 42.059 0.159 0.000 1.515 119 L HN -0.427 7.831 8.230 0.048 0.000 0.512 120 R N -1.982 118.701 120.500 0.306 0.000 2.332 120 R HA 0.257 4.725 4.340 0.213 0.000 0.306 120 R C 0.206 176.590 176.300 0.140 0.000 1.117 120 R CA -1.130 55.072 56.100 0.170 0.000 1.108 120 R CB -1.488 28.803 30.300 -0.015 0.000 1.126 120 R HN 0.200 8.781 8.270 0.518 0.000 0.548 121 Y N 3.848 124.105 120.300 -0.071 0.000 2.384 121 Y HA -0.325 4.158 4.550 -0.111 0.000 0.289 121 Y C -0.070 175.684 175.900 -0.244 0.000 1.152 121 Y CA 0.400 58.342 58.100 -0.262 0.000 1.258 121 Y CB -1.265 36.723 38.460 -0.786 0.000 0.979 121 Y HN 0.533 9.111 8.280 0.498 0.000 0.549 122 V N -1.893 117.502 119.914 -0.865 0.000 2.688 122 V HA -0.294 3.206 4.120 -1.032 0.000 0.256 122 V C 0.397 176.172 176.094 -0.532 0.000 1.084 122 V CA 2.069 63.887 62.300 -0.803 0.000 1.103 122 V CB -0.424 31.082 31.823 -0.529 0.000 0.688 122 V HN -0.281 7.550 8.190 -0.526 0.044 0.480 123 K N -2.271 117.776 120.400 -0.588 0.000 2.313 123 K HA 0.091 4.118 4.320 -0.488 0.000 0.197 123 K C 1.163 177.340 176.600 -0.704 0.000 1.061 123 K CA 1.255 57.126 56.287 -0.694 0.000 0.980 123 K CB 1.072 33.009 32.500 -0.938 0.000 0.888 123 K HN -0.093 7.639 8.250 -0.587 0.166 0.502 124 F N -1.714 118.092 119.950 -0.239 0.000 2.819 124 F HA 0.207 4.606 4.527 -0.212 0.000 0.294 124 F C 0.087 175.730 175.800 -0.262 0.000 1.166 124 F CA -1.823 56.029 58.000 -0.246 0.000 1.374 124 F CB -1.197 37.635 39.000 -0.280 0.000 0.956 124 F HN -0.835 7.023 8.300 -0.578 0.096 0.509 125 Q N -1.182 118.517 119.800 -0.169 0.000 2.248 125 Q HA -0.328 3.921 4.340 -0.151 0.000 0.208 125 Q C -0.639 175.306 176.000 -0.092 0.000 0.984 125 Q CA 3.392 59.105 55.803 -0.151 0.000 0.875 125 Q CB 0.087 28.718 28.738 -0.177 0.000 0.910 125 Q HN -0.033 7.989 8.270 -0.251 0.097 0.433 126 N N -3.465 115.185 118.700 -0.083 0.000 2.875 126 N HA 0.115 4.950 4.740 -0.080 -0.143 0.253 126 N C -1.765 173.711 175.510 -0.056 0.000 1.296 126 N CA -0.165 52.844 53.050 -0.068 0.000 0.816 126 N CB 1.173 39.630 38.487 -0.050 0.000 1.504 126 N HN -0.537 7.759 8.380 -0.087 0.031 0.582 127 V N -0.586 119.280 119.914 -0.080 0.000 2.628 127 V HA 0.492 4.605 4.120 -0.011 0.000 0.306 127 V C -1.965 174.102 176.094 -0.045 0.000 1.045 127 V CA -1.835 60.434 62.300 -0.051 0.000 0.905 127 V CB 3.291 35.081 31.823 -0.054 0.000 0.997 127 V HN -0.221 7.889 8.190 -0.133 0.000 0.436 128 N N 3.116 121.838 118.700 0.038 0.000 2.273 128 N HA 0.089 4.904 4.740 0.126 0.000 0.192 128 N C -1.402 174.221 175.510 0.189 0.000 1.132 128 N CA 0.142 53.258 53.050 0.109 0.000 0.887 128 N CB 1.160 39.695 38.487 0.079 0.000 1.048 128 N HN 0.551 8.955 8.380 0.041 0.000 0.490 129 S N -1.797 113.994 115.700 0.153 0.000 2.720 129 S HA 0.628 5.396 4.470 0.197 -0.180 0.278 129 S C -2.125 172.565 174.600 0.150 0.000 1.172 129 S CA -1.059 57.234 58.200 0.156 0.000 1.019 129 S CB 2.452 65.707 63.200 0.093 0.000 1.049 129 S HN -0.731 7.642 8.310 0.106 0.000 0.483 130 V N 4.903 124.931 119.914 0.191 0.000 2.680 130 V HA 0.915 5.327 4.120 0.165 -0.193 0.309 130 V C -2.260 173.968 176.094 0.223 0.000 1.052 130 V CA -2.885 59.527 62.300 0.188 0.000 0.908 130 V CB 3.089 34.978 31.823 0.110 0.000 1.001 130 V HN 0.407 8.737 8.190 0.233 0.000 0.431 131 T N 9.279 123.965 114.554 0.220 0.000 2.893 131 T HA 0.732 5.343 4.350 0.115 -0.192 0.293 131 T C -1.569 173.237 174.700 0.177 0.000 1.027 131 T CA -0.859 61.333 62.100 0.154 0.000 0.988 131 T CB 2.906 71.815 68.868 0.068 0.000 1.043 131 T HN 0.859 9.135 8.240 0.253 0.116 0.461 132 I N 4.132 124.718 120.570 0.026 0.000 2.447 132 I HA 0.584 4.988 4.170 0.061 -0.197 0.287 132 I C -1.883 174.238 176.117 0.007 0.000 1.023 132 I CA -1.018 60.248 61.300 -0.056 0.000 1.083 132 I CB 3.386 41.137 38.000 -0.415 0.000 1.245 132 I HN 1.027 9.093 8.210 -0.047 0.116 0.434 133 F N 9.216 129.137 119.950 -0.047 0.000 2.411 133 F HA 0.539 5.095 4.527 -0.145 -0.116 0.352 133 F C -2.033 173.758 175.800 -0.016 0.000 1.123 133 F CA -3.488 54.472 58.000 -0.066 0.000 1.044 133 F CB 2.610 41.589 39.000 -0.035 0.000 1.135 133 F HN 0.702 9.166 8.300 0.275 0.000 0.461 134 V N 8.345 128.053 119.914 -0.344 0.000 2.455 134 V HA -0.208 3.765 4.120 -0.246 0.000 0.273 134 V C -1.512 174.110 176.094 -0.787 0.000 1.045 134 V CA 1.267 63.345 62.300 -0.370 0.000 0.976 134 V CB 0.154 31.960 31.823 -0.029 0.000 0.993 134 V HN 0.953 9.049 8.190 0.017 0.105 0.475 135 Q N 7.951 127.448 119.800 -0.506 0.000 2.525 135 Q HA 0.171 4.200 4.340 -0.518 0.000 0.203 135 Q C -0.526 175.417 176.000 -0.095 0.000 0.947 135 Q CA 0.642 56.234 55.803 -0.352 0.000 0.881 135 Q CB 3.385 32.056 28.738 -0.111 0.000 1.049 135 Q HN -0.025 8.069 8.270 -0.292 0.000 0.600 136 S N -2.025 113.674 115.700 -0.003 0.000 2.709 136 S HA 0.175 4.647 4.470 0.003 0.000 0.302 136 S C -1.530 173.090 174.600 0.034 0.000 1.127 136 S CA -1.467 56.745 58.200 0.019 0.000 0.905 136 S CB 2.870 66.084 63.200 0.023 0.000 1.151 136 S HN -0.443 7.895 8.310 0.047 0.000 0.510 137 N N -0.789 117.925 118.700 0.024 0.000 2.906 137 N HA 0.178 5.072 4.740 0.030 -0.136 0.327 137 N C 1.211 176.735 175.510 0.024 0.000 1.344 137 N CA -1.118 51.944 53.050 0.021 0.000 0.823 137 N CB 1.651 40.139 38.487 0.002 0.000 1.351 137 N HN 0.262 8.652 8.380 0.016 0.000 0.604 138 Q N -0.216 119.593 119.800 0.014 0.000 1.993 138 Q HA -0.152 4.204 4.340 0.026 0.000 0.202 138 Q C 1.720 177.724 176.000 0.007 0.000 0.984 138 Q CA 2.855 58.667 55.803 0.014 0.000 0.837 138 Q CB 0.418 29.159 28.738 0.005 0.000 0.902 138 Q HN 0.414 8.687 8.270 0.005 0.000 0.423 139 G N -4.629 104.170 108.800 -0.002 0.000 3.814 139 G HA2 0.087 4.046 3.960 -0.002 0.000 0.293 139 G HA3 0.087 4.042 3.960 -0.008 0.000 0.293 139 G C -1.590 173.307 174.900 -0.005 0.000 1.243 139 G CA -0.923 44.174 45.100 -0.004 0.000 1.053 139 G HN 0.147 8.433 8.290 -0.007 0.000 0.562 140 E N -2.859 117.340 120.200 -0.001 0.000 2.539 140 E HA -0.559 3.909 4.350 0.001 -0.118 0.253 140 E C -0.951 175.647 176.600 -0.003 0.000 1.145 140 E CA 0.558 56.957 56.400 -0.002 0.000 0.738 140 E CB -1.623 28.075 29.700 -0.004 0.000 1.308 140 E HN -0.605 7.671 8.360 0.002 0.085 0.409 141 E N -3.738 116.458 120.200 -0.007 0.000 2.478 141 E HA -0.234 4.109 4.350 -0.012 0.000 0.262 141 E C 0.231 176.828 176.600 -0.004 0.000 1.243 141 E CA 0.928 57.322 56.400 -0.011 0.000 1.039 141 E CB 0.537 30.223 29.700 -0.023 0.000 0.983 141 E HN -0.191 8.124 8.360 -0.008 0.041 0.479 142 E N -3.773 116.424 120.200 -0.004 0.000 2.216 142 E HA -0.211 4.146 4.350 0.012 0.000 0.192 142 E C -0.140 176.468 176.600 0.012 0.000 0.988 142 E CA 1.941 58.344 56.400 0.006 0.000 0.834 142 E CB 0.865 30.568 29.700 0.005 0.000 0.772 142 E HN 0.239 8.592 8.360 -0.011 0.000 0.479 143 T N -2.182 112.371 114.554 -0.001 0.000 2.894 143 T HA 0.314 4.677 4.350 0.021 0.000 0.309 143 T C -1.369 173.316 174.700 -0.024 0.000 1.208 143 T CA -1.617 60.483 62.100 0.001 0.000 1.016 143 T CB 2.256 71.125 68.868 0.001 0.000 1.192 143 T HN -0.726 7.482 8.240 -0.014 0.024 0.491 144 T N 6.113 120.656 114.554 -0.019 0.000 2.758 144 T HA 0.132 4.446 4.350 -0.060 0.000 0.285 144 T C -1.162 173.486 174.700 -0.087 0.000 0.981 144 T CA -0.101 61.972 62.100 -0.046 0.000 0.965 144 T CB 0.853 69.713 68.868 -0.014 0.000 0.927 144 T HN 0.004 8.249 8.240 0.007 0.000 0.448 145 R N 7.606 128.025 120.500 -0.135 0.000 2.207 145 R HA 0.315 4.790 4.340 -0.159 -0.230 0.334 145 R C -1.589 174.609 176.300 -0.171 0.000 1.013 145 R CA -0.917 55.078 56.100 -0.175 0.000 0.858 145 R CB 1.111 31.246 30.300 -0.275 0.000 1.094 145 R HN -0.189 8.001 8.270 -0.133 0.000 0.457 146 I N 4.316 124.792 120.570 -0.156 0.000 2.353 146 I HA 0.288 4.457 4.170 -0.258 -0.154 0.293 146 I C 0.517 176.610 176.117 -0.041 0.000 0.992 146 I CA -2.445 58.756 61.300 -0.165 0.000 1.268 146 I CB -0.328 37.590 38.000 -0.137 0.000 1.387 146 I HN 0.183 8.297 8.210 -0.159 0.000 0.478 147 S N 5.908 121.600 115.700 -0.014 0.000 2.830 147 S HA 0.081 4.621 4.470 0.117 0.000 0.249 147 S C -0.780 173.940 174.600 0.202 0.000 1.084 147 S CA 0.313 58.569 58.200 0.093 0.000 0.852 147 S CB 2.459 65.701 63.200 0.069 0.000 0.802 147 S HN 0.019 8.280 8.310 -0.082 0.000 0.481 148 Y N 2.749 123.050 120.300 0.001 0.000 2.361 148 Y HA 0.152 4.809 4.550 0.083 -0.057 0.337 148 Y C -3.051 172.933 175.900 0.140 0.000 0.965 148 Y CA -0.496 57.640 58.100 0.059 0.000 1.091 148 Y CB 2.737 41.219 38.460 0.037 0.000 1.182 148 Y HN -0.892 7.462 8.280 0.123 0.000 0.450 149 F N 8.642 128.398 119.950 -0.325 0.000 2.574 149 F HA 0.930 5.600 4.527 -0.111 -0.209 0.313 149 F C -2.367 173.240 175.800 -0.322 0.000 1.130 149 F CA -1.467 56.417 58.000 -0.193 0.000 0.936 149 F CB 3.336 42.395 39.000 0.099 0.000 1.219 149 F HN 0.246 8.453 8.300 -0.155 0.000 0.445 150 T N 5.537 119.605 114.554 -0.810 0.000 2.700 150 T HA 0.158 3.897 4.350 -1.018 0.000 0.307 150 T C -2.689 171.667 174.700 -0.573 0.000 1.580 150 T CA -0.486 61.134 62.100 -0.800 0.000 0.992 150 T CB 2.260 70.820 68.868 -0.513 0.000 1.577 150 T HN -0.057 8.000 8.240 -0.304 0.000 0.496 151 F N 2.604 122.406 119.950 -0.246 0.000 2.427 151 F HA 0.260 4.710 4.527 -0.128 0.000 0.348 151 F C -0.784 174.940 175.800 -0.128 0.000 1.125 151 F CA -1.103 56.815 58.000 -0.137 0.000 0.989 151 F CB 2.732 41.694 39.000 -0.063 0.000 1.165 151 F HN -0.302 7.961 8.300 -0.061 0.000 0.442 152 I N 3.535 124.159 120.570 0.090 0.000 2.395 152 I HA 0.330 4.726 4.170 -0.003 -0.228 0.289 152 I C -0.115 175.997 176.117 -0.008 0.000 1.023 152 I CA -2.175 59.125 61.300 0.001 0.000 1.350 152 I CB -0.639 37.325 38.000 -0.061 0.000 1.409 152 I HN 0.276 8.439 8.210 0.083 0.096 0.507 153 G N 5.497 114.303 108.800 0.010 0.000 2.512 153 G HA2 0.267 4.293 3.960 0.110 0.000 0.181 153 G HA3 0.267 4.587 3.960 0.201 -0.239 0.181 153 G C -2.629 172.326 174.900 0.092 0.000 1.173 153 G CA 1.101 46.285 45.100 0.140 0.000 0.988 153 G HN 0.634 8.827 8.290 0.011 0.103 0.485 154 T N -1.258 113.345 114.554 0.081 0.000 2.830 154 T HA 0.504 4.732 4.350 -0.205 0.000 0.322 154 T C -2.703 171.941 174.700 -0.093 0.000 1.501 154 T CA -2.478 59.583 62.100 -0.064 0.000 1.036 154 T CB 1.890 70.744 68.868 -0.024 0.000 1.379 154 T HN -0.290 8.068 8.240 0.196 0.000 0.493 155 P HA 0.225 4.555 4.420 -0.150 0.000 0.271 155 P C 0.337 177.627 177.300 -0.017 0.000 1.216 155 P CA -0.634 62.399 63.100 -0.112 0.000 0.771 155 P CB 0.613 32.277 31.700 -0.061 0.000 0.864 156 V N -2.652 117.257 119.914 -0.009 0.000 2.453 156 V HA -0.393 3.753 4.120 0.043 0.000 0.252 156 V C -0.431 175.680 176.094 0.029 0.000 1.068 156 V CA 2.132 64.444 62.300 0.019 0.000 1.070 156 V CB 0.272 32.097 31.823 0.003 0.000 0.664 156 V HN -0.301 7.866 8.190 -0.038 0.000 0.461 157 Q N -3.360 116.458 119.800 0.030 0.000 2.476 157 Q HA 0.092 4.452 4.340 0.033 0.000 0.236 157 Q C -2.077 173.954 176.000 0.052 0.000 0.844 157 Q CA -0.385 55.439 55.803 0.036 0.000 0.972 157 Q CB 0.720 29.476 28.738 0.031 0.000 1.498 157 Q HN -0.583 7.679 8.270 0.029 0.026 0.454 158 A N 4.292 127.145 122.820 0.055 0.000 2.486 158 A HA 0.512 4.884 4.320 0.086 0.000 0.277 158 A C -0.664 176.955 177.584 0.059 0.000 1.282 158 A CA -0.452 51.632 52.037 0.077 0.000 0.784 158 A CB 1.643 20.712 19.000 0.115 0.000 1.350 158 A HN 0.382 8.558 8.150 0.042 0.000 0.454 159 T N 1.045 115.638 114.554 0.065 0.000 2.867 159 T HA 0.140 4.513 4.350 0.038 0.000 0.286 159 T C -0.170 174.556 174.700 0.043 0.000 1.022 159 T CA -0.755 61.374 62.100 0.047 0.000 0.933 159 T CB 0.471 69.365 68.868 0.043 0.000 1.280 159 T HN -0.050 8.240 8.240 0.084 0.000 0.566 160 N N 1.885 120.605 118.700 0.034 0.000 3.298 160 N HA 0.147 4.903 4.740 0.027 0.000 0.292 160 N C -1.385 174.145 175.510 0.034 0.000 1.271 160 N CA -0.077 52.990 53.050 0.029 0.000 1.184 160 N CB -1.055 37.444 38.487 0.020 0.000 1.452 160 N HN 0.339 8.737 8.380 0.030 0.000 0.534 161 M N 2.124 121.751 119.600 0.046 0.000 2.336 161 M HA 0.035 4.540 4.480 0.043 0.000 0.256 161 M C -1.048 175.283 176.300 0.052 0.000 1.176 161 M CA -0.305 55.027 55.300 0.052 0.000 0.948 161 M CB 1.205 33.849 32.600 0.073 0.000 1.393 161 M HN -0.272 7.997 8.290 0.053 0.053 0.528 162 N N -1.365 117.370 118.700 0.059 0.000 2.405 162 N HA 0.155 4.933 4.740 0.064 0.000 0.274 162 N C -2.169 173.390 175.510 0.081 0.000 1.170 162 N CA -0.281 52.806 53.050 0.062 0.000 0.848 162 N CB 1.370 39.883 38.487 0.044 0.000 1.629 162 N HN -0.235 8.182 8.380 0.061 0.000 0.481 163 D N -0.377 120.087 120.400 0.107 0.000 2.893 163 D HA 0.059 4.761 4.640 0.104 0.000 0.346 163 D C -1.993 174.446 176.300 0.231 0.000 1.402 163 D CA -0.067 54.017 54.000 0.140 0.000 0.815 163 D CB 0.909 41.800 40.800 0.152 0.000 1.403 163 D HN 0.070 8.505 8.370 0.108 0.000 0.484 164 F N 0.813 120.783 119.950 0.033 0.000 2.130 164 F HA -0.195 4.353 4.527 0.034 0.000 0.425 164 F C -1.754 174.055 175.800 0.016 0.000 1.184 164 F CA 0.120 58.137 58.000 0.028 0.000 1.394 164 F CB -0.033 38.982 39.000 0.026 0.000 2.171 164 F HN 0.066 8.511 8.300 0.243 0.000 0.741 165 K N 8.135 128.320 120.400 -0.358 0.000 2.509 165 K HA 0.161 4.263 4.320 -0.362 0.000 0.266 165 K C -1.339 175.042 176.600 -0.364 0.000 0.987 165 K CA -1.151 54.938 56.287 -0.330 0.000 0.868 165 K CB 2.333 34.753 32.500 -0.134 0.000 1.421 165 K HN -0.290 7.799 8.250 -0.268 0.000 0.444 166 S N -0.450 115.087 115.700 -0.272 0.000 3.795 166 S HA -0.204 4.174 4.470 -0.152 0.000 0.682 166 S C -0.925 173.526 174.600 -0.248 0.000 1.792 166 S CA -0.197 57.883 58.200 -0.200 0.000 1.892 166 S CB 0.056 63.178 63.200 -0.131 0.000 0.343 166 S HN 0.248 8.420 8.310 -0.229 0.000 1.341 167 G N -0.153 108.562 108.800 -0.142 0.000 2.350 167 G HA2 0.217 4.132 3.960 -0.076 0.000 0.304 167 G HA3 0.217 4.103 3.960 -0.124 0.000 0.304 167 G C -2.977 171.893 174.900 -0.050 0.000 1.421 167 G CA -0.751 44.289 45.100 -0.099 0.000 0.934 167 G HN 0.355 8.581 8.290 -0.105 0.000 0.632 168 P HA 0.694 5.106 4.420 -0.014 0.000 0.272 168 P C -1.535 175.763 177.300 -0.003 0.000 1.240 168 P CA -0.074 63.021 63.100 -0.008 0.000 0.791 168 P CB 1.226 32.928 31.700 0.003 0.000 0.978 169 S N 0.227 115.925 115.700 -0.003 0.000 2.543 169 S HA 0.460 4.934 4.470 0.007 0.000 0.273 169 S C -1.260 173.341 174.600 0.002 0.000 1.152 169 S CA -0.294 57.907 58.200 0.000 0.000 0.910 169 S CB 1.514 64.710 63.200 -0.006 0.000 1.105 169 S HN 0.212 8.519 8.310 -0.004 0.000 0.465 170 S N 0.939 116.642 115.700 0.005 0.000 2.715 170 S HA 0.759 5.231 4.470 0.002 0.000 0.307 170 S C 0.297 174.900 174.600 0.004 0.000 1.119 170 S CA -0.604 57.599 58.200 0.005 0.000 0.937 170 S CB 0.858 64.062 63.200 0.007 0.000 1.150 170 S HN 0.389 8.704 8.310 0.008 0.000 0.521 171 G N 0.000 108.802 108.800 0.004 0.000 5.446 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 171 G CA 0.000 45.102 45.100 0.003 0.000 0.502 171 G HN 0.000 8.292 8.290 0.003 0.000 0.925