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 2dkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNTL RELRLFLRDV TKRLATDKRF NIFSKPVSDY LEVIKEPMDL DATA SEQUENCE STVITKIDKH NYLTAKDFLK DIDLICSNAL EYNPDKDPGD KIIRHRACTL DATA SEQUENCE KDTAHAIIAA ELDPEFNKLC EEIKESGPSS 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 2.763 118.459 115.700 -0.007 0.000 2.416 2 S HA 0.121 4.585 4.470 -0.010 0.000 0.287 2 S C -0.102 174.491 174.600 -0.011 0.000 1.139 2 S CA -0.287 57.908 58.200 -0.009 0.000 1.058 2 S CB 0.909 64.103 63.200 -0.010 0.000 0.967 2 S HN 0.035 8.341 8.310 -0.006 0.000 0.495 3 S N 6.762 122.454 115.700 -0.013 0.000 3.106 3 S HA -0.166 4.298 4.470 -0.011 0.000 0.363 3 S C 0.692 175.281 174.600 -0.017 0.000 1.191 3 S CA 0.344 58.536 58.200 -0.014 0.000 1.191 3 S CB 0.200 63.390 63.200 -0.016 0.000 0.884 3 S HN 0.365 8.668 8.310 -0.012 0.000 0.526 4 G N 6.745 115.537 108.800 -0.014 0.000 2.566 4 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.280 4 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.280 4 G C -1.884 173.006 174.900 -0.016 0.000 1.225 4 G CA -0.116 44.974 45.100 -0.015 0.000 0.966 4 G HN 0.348 8.632 8.290 -0.011 0.000 0.560 5 S N -2.297 113.390 115.700 -0.022 0.000 2.567 5 S HA 0.027 4.486 4.470 -0.020 0.000 0.270 5 S C -0.627 173.955 174.600 -0.031 0.000 1.152 5 S CA -0.610 57.578 58.200 -0.020 0.000 0.835 5 S CB 2.344 65.538 63.200 -0.010 0.000 1.115 5 S HN -0.351 7.943 8.310 -0.026 0.000 0.459 6 S N 0.675 116.358 115.700 -0.028 0.000 2.763 6 S HA 0.186 4.621 4.470 -0.059 0.000 0.237 6 S C 0.387 174.973 174.600 -0.022 0.000 0.966 6 S CA -0.275 57.903 58.200 -0.037 0.000 1.017 6 S CB -0.539 62.643 63.200 -0.031 0.000 0.780 6 S HN 0.256 8.553 8.310 -0.020 0.000 0.476 7 G N -0.146 108.647 108.800 -0.012 0.000 2.742 7 G HA2 0.153 4.116 3.960 0.005 0.000 0.204 7 G HA3 0.153 4.118 3.960 0.009 0.000 0.204 7 G C 0.692 175.595 174.900 0.005 0.000 1.126 7 G CA 0.150 45.252 45.100 0.002 0.000 0.829 7 G HN -0.706 7.455 8.290 -0.014 0.120 0.574 8 N N 2.539 121.242 118.700 0.005 0.000 2.188 8 N HA -0.237 4.519 4.740 0.026 0.000 0.184 8 N C 2.002 177.536 175.510 0.041 0.000 1.018 8 N CA 3.419 56.482 53.050 0.022 0.000 0.858 8 N CB 0.055 38.554 38.487 0.021 0.000 0.989 8 N HN -0.612 7.767 8.380 -0.001 0.000 0.426 9 T N 3.109 117.663 114.554 0.001 0.000 2.699 9 T HA -0.344 4.034 4.350 0.046 0.000 0.268 9 T C 1.780 176.517 174.700 0.061 0.000 1.036 9 T CA 5.206 67.285 62.100 -0.036 0.000 1.147 9 T CB -0.085 68.642 68.868 -0.234 0.000 0.862 9 T HN -0.381 7.843 8.240 -0.027 0.000 0.446 10 L N -0.199 121.034 121.223 0.017 0.000 1.976 10 L HA -0.338 4.031 4.340 0.048 0.000 0.209 10 L C 1.722 178.618 176.870 0.043 0.000 1.071 10 L CA 3.282 58.137 54.840 0.026 0.000 0.746 10 L CB -1.062 40.984 42.059 -0.022 0.000 0.890 10 L HN -0.281 7.938 8.230 -0.011 0.005 0.432 11 R N -0.648 119.865 120.500 0.021 0.000 2.168 11 R HA -0.579 3.748 4.340 -0.021 0.000 0.242 11 R C 1.862 178.191 176.300 0.049 0.000 1.123 11 R CA 3.831 59.941 56.100 0.017 0.000 0.928 11 R CB -0.376 29.938 30.300 0.024 0.000 0.873 11 R HN -0.486 7.793 8.270 0.015 0.000 0.434 12 E N -2.041 118.214 120.200 0.091 0.000 2.130 12 E HA -0.380 3.992 4.350 0.035 0.000 0.196 12 E C 2.683 179.350 176.600 0.111 0.000 0.998 12 E CA 2.935 59.382 56.400 0.078 0.000 0.806 12 E CB -0.329 29.421 29.700 0.083 0.000 0.738 12 E HN -0.558 7.866 8.360 0.106 0.000 0.459 13 L N -0.038 121.302 121.223 0.195 0.000 1.988 13 L HA -0.279 4.244 4.340 0.306 0.000 0.207 13 L C 1.285 178.205 176.870 0.083 0.000 1.071 13 L CA 2.967 57.937 54.840 0.217 0.000 0.744 13 L CB -0.139 42.064 42.059 0.241 0.000 0.893 13 L HN -0.081 8.157 8.230 0.225 0.127 0.433 14 R N -1.284 119.232 120.500 0.027 0.000 2.113 14 R HA -0.460 3.868 4.340 -0.020 0.000 0.244 14 R C 2.664 178.943 176.300 -0.034 0.000 1.142 14 R CA 3.635 59.718 56.100 -0.028 0.000 0.953 14 R CB -0.039 30.208 30.300 -0.088 0.000 0.860 14 R HN 0.001 8.183 8.270 0.031 0.107 0.438 15 L N -2.987 118.234 121.223 -0.004 0.000 2.072 15 L HA -0.304 4.024 4.340 -0.020 0.000 0.205 15 L C 2.049 178.912 176.870 -0.011 0.000 1.079 15 L CA 2.716 57.553 54.840 -0.005 0.000 0.752 15 L CB -0.094 41.974 42.059 0.015 0.000 0.906 15 L HN -0.196 8.042 8.230 0.014 -0.000 0.436 16 F N 0.478 120.340 119.950 -0.147 0.000 2.000 16 F HA -0.476 3.947 4.527 -0.173 0.000 0.296 16 F C 1.472 177.108 175.800 -0.272 0.000 1.159 16 F CA 2.907 60.785 58.000 -0.202 0.000 1.183 16 F CB -0.439 38.415 39.000 -0.243 0.000 0.959 16 F HN -0.051 8.156 8.300 0.140 0.177 0.490 17 L N -2.481 118.182 121.223 -0.932 0.000 1.976 17 L HA -0.617 2.581 4.340 -1.903 0.000 0.223 17 L C 2.216 178.642 176.870 -0.740 0.000 1.081 17 L CA 3.323 57.364 54.840 -1.333 0.000 0.784 17 L CB -0.918 40.318 42.059 -1.371 0.000 0.896 17 L HN -0.161 7.770 8.230 -0.499 0.000 0.438 18 R N -2.867 117.408 120.500 -0.375 0.000 2.174 18 R HA -0.556 3.732 4.340 -0.086 0.000 0.253 18 R C 2.031 178.245 176.300 -0.144 0.000 1.165 18 R CA 3.559 59.565 56.100 -0.156 0.000 0.984 18 R CB -0.415 29.845 30.300 -0.067 0.000 0.873 18 R HN -0.524 7.551 8.270 -0.325 0.000 0.456 19 D N -2.218 118.069 120.400 -0.189 0.000 2.144 19 D HA -0.167 4.434 4.640 -0.065 0.000 0.200 19 D C 2.110 178.327 176.300 -0.138 0.000 0.978 19 D CA 3.427 57.356 54.000 -0.119 0.000 0.833 19 D CB -0.206 40.555 40.800 -0.066 0.000 0.961 19 D HN -0.210 7.866 8.370 -0.245 0.148 0.470 20 V N 0.163 119.913 119.914 -0.273 0.000 2.229 20 V HA -0.450 3.588 4.120 -0.136 0.000 0.243 20 V C 1.847 177.888 176.094 -0.089 0.000 1.042 20 V CA 4.645 66.821 62.300 -0.207 0.000 1.000 20 V CB -0.074 31.540 31.823 -0.348 0.000 0.637 20 V HN 0.101 7.904 8.190 -0.460 0.111 0.446 21 T N 0.735 115.272 114.554 -0.027 0.000 2.699 21 T HA -0.480 3.862 4.350 -0.012 0.000 0.268 21 T C 1.572 176.270 174.700 -0.004 0.000 1.036 21 T CA 4.397 66.511 62.100 0.024 0.000 1.147 21 T CB -0.643 68.297 68.868 0.121 0.000 0.862 21 T HN -0.429 7.773 8.240 -0.064 0.000 0.446 22 K N 1.515 121.910 120.400 -0.008 0.000 1.987 22 K HA -0.528 3.806 4.320 0.022 0.000 0.216 22 K C 1.855 178.467 176.600 0.021 0.000 1.051 22 K CA 3.805 60.097 56.287 0.008 0.000 0.942 22 K CB -0.081 32.418 32.500 -0.001 0.000 0.722 22 K HN -0.304 7.920 8.250 -0.031 0.008 0.444 23 R N -0.905 119.603 120.500 0.012 0.000 2.134 23 R HA -0.369 3.997 4.340 0.045 0.000 0.248 23 R C 2.660 179.008 176.300 0.080 0.000 1.143 23 R CA 3.291 59.414 56.100 0.039 0.000 0.957 23 R CB -0.300 30.018 30.300 0.029 0.000 0.867 23 R HN -0.650 7.615 8.270 -0.009 0.000 0.441 24 L N -2.535 118.715 121.223 0.045 0.000 1.943 24 L HA -0.428 4.059 4.340 0.245 0.000 0.215 24 L C 1.727 178.696 176.870 0.165 0.000 1.074 24 L CA 2.802 57.682 54.840 0.067 0.000 0.759 24 L CB -0.270 41.646 42.059 -0.240 0.000 0.888 24 L HN -0.666 7.559 8.230 -0.008 0.000 0.433 25 A N -2.633 120.239 122.820 0.087 0.000 1.881 25 A HA -0.318 4.285 4.320 0.156 -0.190 0.219 25 A C 2.593 180.249 177.584 0.119 0.000 1.215 25 A CA 2.606 54.712 52.037 0.115 0.000 0.648 25 A CB -0.109 18.934 19.000 0.072 0.000 0.832 25 A HN -0.128 8.037 8.150 0.025 0.000 0.455 26 T N -2.806 111.801 114.554 0.088 0.000 2.624 26 T HA -0.416 3.971 4.350 0.063 0.000 0.268 26 T C 1.062 175.814 174.700 0.088 0.000 1.041 26 T CA 2.719 64.863 62.100 0.074 0.000 1.159 26 T CB -0.084 68.818 68.868 0.057 0.000 0.863 26 T HN -0.020 8.264 8.240 0.073 0.000 0.434 27 D N 1.429 121.900 120.400 0.118 0.000 2.493 27 D HA -0.072 4.613 4.640 0.076 0.000 0.240 27 D C 1.138 177.502 176.300 0.107 0.000 1.142 27 D CA 0.063 54.132 54.000 0.114 0.000 0.872 27 D CB 1.413 42.309 40.800 0.161 0.000 1.173 27 D HN -0.562 7.888 8.370 0.133 0.000 0.467 28 K N 8.159 128.590 120.400 0.052 0.000 2.001 28 K HA -0.394 3.952 4.320 0.044 0.000 0.214 28 K C 1.603 178.211 176.600 0.013 0.000 1.050 28 K CA 3.541 59.846 56.287 0.031 0.000 0.934 28 K CB 0.186 32.689 32.500 0.005 0.000 0.718 28 K HN 0.333 8.606 8.250 0.038 0.000 0.443 29 R N -3.613 116.853 120.500 -0.057 0.000 2.153 29 R HA -0.321 3.935 4.340 -0.139 0.000 0.252 29 R C 2.076 178.271 176.300 -0.175 0.000 1.158 29 R CA 2.416 58.407 56.100 -0.183 0.000 0.975 29 R CB -0.779 29.318 30.300 -0.339 0.000 0.871 29 R HN 0.184 8.423 8.270 -0.053 0.000 0.450 30 F N -2.168 117.842 119.950 0.100 0.000 2.983 30 F HA 0.281 4.984 4.527 0.292 0.000 0.307 30 F C -1.106 174.787 175.800 0.154 0.000 1.218 30 F CA -1.906 56.199 58.000 0.175 0.000 1.323 30 F CB -1.142 37.931 39.000 0.121 0.000 0.989 30 F HN -0.547 7.687 8.300 0.109 0.131 0.509 31 N N 1.747 120.586 118.700 0.231 0.000 2.294 31 N HA 0.109 4.947 4.740 0.162 0.000 0.186 31 N C 1.297 176.848 175.510 0.069 0.000 1.107 31 N CA 0.372 53.504 53.050 0.137 0.000 0.884 31 N CB 1.317 39.847 38.487 0.072 0.000 1.030 31 N HN 0.266 8.612 8.380 0.154 0.126 0.482 32 I N -3.010 117.551 120.570 -0.015 0.000 2.614 32 I HA -0.319 3.770 4.170 -0.135 0.000 0.258 32 I C -0.187 175.757 176.117 -0.288 0.000 1.189 32 I CA 2.795 63.967 61.300 -0.213 0.000 1.462 32 I CB -0.419 37.340 38.000 -0.401 0.000 1.092 32 I HN -0.800 7.425 8.210 0.026 0.000 0.442 33 F N -5.996 114.005 119.950 0.086 0.000 2.754 33 F HA 0.063 4.621 4.527 0.051 0.000 0.297 33 F C 1.299 177.122 175.800 0.039 0.000 1.122 33 F CA 0.066 58.103 58.000 0.061 0.000 1.400 33 F CB -0.075 38.963 39.000 0.063 0.000 1.117 33 F HN -0.516 7.871 8.300 0.208 0.038 0.587 34 S N -0.933 114.878 115.700 0.185 0.000 2.447 34 S HA -0.268 4.274 4.470 0.120 0.000 0.233 34 S C -1.199 173.447 174.600 0.076 0.000 1.006 34 S CA 2.230 60.501 58.200 0.118 0.000 0.957 34 S CB -0.135 63.123 63.200 0.098 0.000 0.773 34 S HN -0.439 7.791 8.310 0.175 0.184 0.507 35 K N -3.119 117.315 120.400 0.057 0.000 2.395 35 K HA 0.364 4.707 4.320 0.037 0.000 0.247 35 K C -2.381 174.236 176.600 0.028 0.000 0.973 35 K CA -4.040 52.267 56.287 0.034 0.000 0.828 35 K CB 0.118 32.628 32.500 0.016 0.000 1.272 35 K HN -1.038 7.200 8.250 0.053 0.043 0.439 36 P HA 0.053 4.492 4.420 0.031 0.000 0.268 36 P C -0.417 176.888 177.300 0.008 0.000 1.282 36 P CA -0.280 62.831 63.100 0.019 0.000 0.880 36 P CB -0.452 31.253 31.700 0.009 0.000 0.971 37 V N 2.453 122.370 119.914 0.005 0.000 1.956 37 V HA 0.105 4.215 4.120 -0.017 0.000 0.248 37 V C -1.286 174.819 176.094 0.020 0.000 1.615 37 V CA -0.240 62.055 62.300 -0.008 0.000 1.558 37 V CB -1.656 30.141 31.823 -0.043 0.000 1.529 37 V HN -0.111 8.088 8.190 0.015 0.000 0.505 38 S N 2.012 117.724 115.700 0.019 0.000 2.595 38 S HA 0.183 4.688 4.470 0.057 0.000 0.281 38 S C -0.397 174.226 174.600 0.038 0.000 1.117 38 S CA -1.067 57.154 58.200 0.035 0.000 0.873 38 S CB 2.836 66.036 63.200 0.001 0.000 1.108 38 S HN -0.331 7.925 8.310 0.011 0.060 0.477 39 D N 1.931 122.367 120.400 0.059 0.000 2.323 39 D HA -0.043 4.603 4.640 0.009 0.000 0.209 39 D C -0.932 175.406 176.300 0.063 0.000 0.973 39 D CA 0.990 55.015 54.000 0.042 0.000 0.874 39 D CB 0.396 41.224 40.800 0.047 0.000 0.930 39 D HN 0.200 8.618 8.370 0.079 0.000 0.521 40 Y N -0.058 120.225 120.300 -0.028 0.000 2.330 40 Y HA 0.119 4.651 4.550 -0.030 0.000 0.324 40 Y C -0.576 175.280 175.900 -0.073 0.000 1.093 40 Y CA -1.429 56.647 58.100 -0.039 0.000 1.103 40 Y CB 2.101 40.544 38.460 -0.028 0.000 1.183 40 Y HN -0.786 7.542 8.280 0.148 0.041 0.433 41 L N 3.357 124.768 121.223 0.314 0.000 2.362 41 L HA -0.065 4.280 4.340 0.009 0.000 0.219 41 L C 0.310 177.145 176.870 -0.059 0.000 1.134 41 L CA 2.077 56.965 54.840 0.079 0.000 0.807 41 L CB 0.016 42.125 42.059 0.083 0.000 0.927 41 L HN 0.267 8.759 8.230 0.436 0.000 0.447 42 E N -2.199 117.875 120.200 -0.210 0.000 2.349 42 E HA 0.019 4.218 4.350 -0.252 0.000 0.201 42 E C -0.707 175.616 176.600 -0.462 0.000 1.087 42 E CA 0.543 56.684 56.400 -0.432 0.000 1.128 42 E CB -0.458 28.845 29.700 -0.662 0.000 1.188 42 E HN 0.375 8.629 8.360 -0.091 0.052 0.445 43 V N -1.861 117.851 119.914 -0.335 0.000 3.485 43 V HA 0.024 4.010 4.120 -0.223 0.000 0.280 43 V C -1.425 174.373 176.094 -0.495 0.000 1.495 43 V CA -0.071 62.052 62.300 -0.294 0.000 1.018 43 V CB 2.002 33.726 31.823 -0.166 0.000 0.818 43 V HN -0.534 7.389 8.190 -0.274 0.102 0.436 44 I N -0.840 119.419 120.570 -0.519 0.000 2.396 44 I HA -0.103 3.392 4.170 -1.125 0.000 0.292 44 I C 0.039 176.024 176.117 -0.219 0.000 0.999 44 I CA 0.015 60.962 61.300 -0.588 0.000 1.310 44 I CB 0.688 38.438 38.000 -0.417 0.000 1.404 44 I HN -0.848 7.144 8.210 -0.363 0.000 0.496 45 K N 4.982 125.339 120.400 -0.072 0.000 2.098 45 K HA -0.052 4.255 4.320 -0.021 0.000 0.203 45 K C 0.273 176.872 176.600 -0.002 0.000 1.051 45 K CA 1.391 57.680 56.287 0.003 0.000 0.957 45 K CB 0.509 33.054 32.500 0.076 0.000 0.738 45 K HN 0.246 8.491 8.250 -0.010 0.000 0.447 46 E N -1.432 118.777 120.200 0.015 0.000 2.795 46 E HA 0.298 4.650 4.350 0.004 0.000 0.226 46 E C -2.396 174.208 176.600 0.007 0.000 1.088 46 E CA -2.665 53.744 56.400 0.014 0.000 0.812 46 E CB 0.644 30.364 29.700 0.033 0.000 1.328 46 E HN -0.296 8.087 8.360 0.038 0.000 0.410 47 P HA -0.029 4.381 4.420 -0.016 0.000 0.269 47 P C -1.447 175.857 177.300 0.007 0.000 1.263 47 P CA -0.126 62.966 63.100 -0.014 0.000 0.813 47 P CB 0.110 31.793 31.700 -0.029 0.000 0.868 48 M N 6.127 125.740 119.600 0.021 0.000 2.197 48 M HA 0.222 4.715 4.480 0.021 0.000 0.301 48 M C -2.145 174.177 176.300 0.036 0.000 0.987 48 M CA -0.837 54.478 55.300 0.024 0.000 0.921 48 M CB 3.222 35.832 32.600 0.017 0.000 1.569 48 M HN -0.134 8.173 8.290 0.028 0.000 0.431 49 D N 2.202 122.624 120.400 0.036 0.000 2.645 49 D HA 0.306 4.989 4.640 0.071 0.000 0.228 49 D C 0.162 176.487 176.300 0.042 0.000 1.148 49 D CA -1.538 52.493 54.000 0.052 0.000 0.860 49 D CB 2.677 43.510 40.800 0.055 0.000 1.548 49 D HN -0.078 8.311 8.370 0.032 0.000 0.460 50 L N -1.144 120.107 121.223 0.046 0.000 2.351 50 L HA -0.382 3.959 4.340 0.003 0.000 0.220 50 L C 1.368 178.268 176.870 0.049 0.000 1.127 50 L CA 3.259 58.118 54.840 0.031 0.000 0.786 50 L CB -0.244 41.836 42.059 0.036 0.000 0.914 50 L HN 0.032 8.306 8.230 0.073 0.000 0.443 51 S N -1.606 114.125 115.700 0.051 0.000 2.345 51 S HA -0.232 4.268 4.470 0.049 0.000 0.219 51 S C 1.716 176.345 174.600 0.049 0.000 1.031 51 S CA 3.618 61.847 58.200 0.048 0.000 0.984 51 S CB -0.614 62.611 63.200 0.042 0.000 0.874 51 S HN -0.139 8.135 8.310 0.053 0.068 0.451 52 T N 3.962 118.542 114.554 0.045 0.000 2.881 52 T HA -0.237 4.133 4.350 0.034 0.000 0.270 52 T C 1.630 176.369 174.700 0.065 0.000 1.068 52 T CA 2.742 64.867 62.100 0.042 0.000 1.131 52 T CB -0.524 68.363 68.868 0.031 0.000 0.871 52 T HN -0.597 7.934 8.240 0.042 -0.266 0.479 53 V N 1.392 121.360 119.914 0.091 0.000 2.270 53 V HA -0.374 3.881 4.120 0.224 0.000 0.245 53 V C 1.741 177.959 176.094 0.207 0.000 1.043 53 V CA 4.332 66.738 62.300 0.177 0.000 1.014 53 V CB -0.610 31.294 31.823 0.135 0.000 0.645 53 V HN -0.447 7.751 8.190 0.070 0.034 0.447 54 I N -2.145 118.508 120.570 0.138 0.000 2.381 54 I HA -0.599 3.652 4.170 0.136 0.000 0.255 54 I C 2.207 178.382 176.117 0.096 0.000 1.140 54 I CA 3.936 65.305 61.300 0.115 0.000 1.404 54 I CB -0.649 37.394 38.000 0.072 0.000 1.075 54 I HN -0.680 7.594 8.210 0.107 0.000 0.433 55 T N 0.253 114.852 114.554 0.076 0.000 2.812 55 T HA -0.328 4.048 4.350 0.044 0.000 0.264 55 T C 1.655 176.372 174.700 0.028 0.000 1.042 55 T CA 4.687 66.815 62.100 0.045 0.000 1.140 55 T CB -0.077 68.807 68.868 0.026 0.000 0.870 55 T HN -0.592 7.554 8.240 0.077 0.141 0.445 56 K N 0.809 121.213 120.400 0.006 0.000 2.103 56 K HA -0.281 3.950 4.320 -0.148 0.000 0.207 56 K C 2.391 178.937 176.600 -0.090 0.000 1.048 56 K CA 2.546 58.746 56.287 -0.146 0.000 0.930 56 K CB -0.770 31.484 32.500 -0.410 0.000 0.716 56 K HN -0.503 7.689 8.250 0.045 0.085 0.444 57 I N -3.512 117.126 120.570 0.112 0.000 2.493 57 I HA -0.351 3.940 4.170 0.201 0.000 0.254 57 I C 1.518 177.690 176.117 0.091 0.000 1.160 57 I CA 3.547 64.945 61.300 0.163 0.000 1.445 57 I CB -0.291 37.818 38.000 0.180 0.000 1.086 57 I HN -0.499 7.803 8.210 0.176 0.014 0.433 58 D N -2.689 117.764 120.400 0.088 0.000 2.340 58 D HA -0.017 4.696 4.640 0.122 0.000 0.220 58 D C -0.173 176.215 176.300 0.147 0.000 1.039 58 D CA 1.433 55.497 54.000 0.108 0.000 0.866 58 D CB 0.413 41.255 40.800 0.071 0.000 0.913 58 D HN -0.419 7.853 8.370 0.077 0.144 0.523 59 K N -2.565 117.903 120.400 0.113 0.000 2.455 59 K HA 0.169 4.523 4.320 0.057 0.000 0.206 59 K C -0.877 175.817 176.600 0.157 0.000 1.027 59 K CA -1.638 54.697 56.287 0.081 0.000 1.113 59 K CB -0.061 32.439 32.500 0.000 0.000 0.850 59 K HN -0.794 7.299 8.250 0.070 0.200 0.503 60 H N -2.145 116.910 119.070 -0.024 0.000 2.604 60 H HA -0.348 4.215 4.556 0.011 0.000 0.321 60 H C -1.471 173.831 175.328 -0.044 0.000 1.132 60 H CA 0.953 56.993 56.048 -0.013 0.000 1.129 60 H CB -2.805 26.954 29.762 -0.004 0.000 1.526 60 H HN -0.443 7.963 8.280 0.336 0.076 0.415 61 N N -2.877 115.808 118.700 -0.025 0.000 2.454 61 N HA 0.026 4.726 4.740 -0.068 0.000 0.177 61 N C -0.537 174.888 175.510 -0.141 0.000 1.049 61 N CA 1.043 54.002 53.050 -0.152 0.000 0.887 61 N CB 2.137 40.420 38.487 -0.340 0.000 1.095 61 N HN -0.595 7.757 8.380 -0.048 0.000 0.446 62 Y N -0.124 120.209 120.300 0.055 0.000 2.535 62 Y HA 0.036 4.627 4.550 0.070 0.000 0.349 62 Y C -0.425 175.494 175.900 0.031 0.000 0.992 62 Y CA -0.293 57.841 58.100 0.058 0.000 1.248 62 Y CB -1.618 36.890 38.460 0.080 0.000 1.124 62 Y HN -0.582 7.667 8.280 -0.051 0.000 0.520 63 L N -0.621 120.713 121.223 0.186 0.000 2.554 63 L HA 0.233 4.621 4.340 0.080 0.000 0.225 63 L C -1.428 175.504 176.870 0.103 0.000 1.104 63 L CA 0.189 55.092 54.840 0.105 0.000 0.866 63 L CB 0.822 42.922 42.059 0.069 0.000 1.047 63 L HN -0.257 8.091 8.230 0.197 0.000 0.468 64 T N -7.575 107.062 114.554 0.140 0.000 2.858 64 T HA 0.109 4.520 4.350 0.102 0.000 0.285 64 T C -0.469 174.308 174.700 0.128 0.000 1.052 64 T CA -2.925 59.246 62.100 0.117 0.000 1.009 64 T CB 2.473 71.397 68.868 0.093 0.000 1.241 64 T HN -1.084 7.230 8.240 0.192 0.041 0.542 65 A N -0.746 122.149 122.820 0.124 0.000 1.956 65 A HA 0.070 4.446 4.320 0.094 0.000 0.212 65 A C 1.113 178.758 177.584 0.102 0.000 1.188 65 A CA 2.164 54.275 52.037 0.122 0.000 0.675 65 A CB 0.329 19.424 19.000 0.157 0.000 0.845 65 A HN 0.466 8.687 8.150 0.119 0.000 0.455 66 K N -1.322 119.126 120.400 0.079 0.000 2.057 66 K HA -0.333 4.004 4.320 0.029 0.000 0.207 66 K C 1.111 177.734 176.600 0.038 0.000 1.049 66 K CA 2.993 59.310 56.287 0.049 0.000 0.931 66 K CB -0.439 32.092 32.500 0.053 0.000 0.714 66 K HN 0.036 8.337 8.250 0.085 0.000 0.440 67 D N -2.640 117.811 120.400 0.085 0.000 2.263 67 D HA -0.250 4.458 4.640 0.113 0.000 0.208 67 D C 1.366 177.691 176.300 0.041 0.000 0.971 67 D CA 2.456 56.538 54.000 0.137 0.000 0.867 67 D CB -0.281 40.673 40.800 0.257 0.000 0.929 67 D HN -0.102 8.330 8.370 0.103 0.000 0.492 68 F N -0.396 119.354 119.950 -0.334 0.000 2.220 68 F HA -0.065 3.645 4.527 -1.361 0.000 0.290 68 F C 0.853 176.398 175.800 -0.426 0.000 1.080 68 F CA 2.313 59.867 58.000 -0.744 0.000 1.318 68 F CB 1.176 39.735 39.000 -0.735 0.000 1.063 68 F HN -0.760 7.385 8.300 0.043 0.180 0.498 69 L N -0.157 120.845 121.223 -0.368 0.000 2.017 69 L HA -0.534 3.373 4.340 -0.723 0.000 0.208 69 L C 1.826 178.498 176.870 -0.330 0.000 1.073 69 L CA 3.406 57.962 54.840 -0.473 0.000 0.745 69 L CB -0.120 41.717 42.059 -0.370 0.000 0.894 69 L HN 0.023 8.205 8.230 -0.081 0.000 0.432 70 K N -2.243 118.056 120.400 -0.169 0.000 2.160 70 K HA -0.458 3.842 4.320 -0.034 0.000 0.206 70 K C 1.626 178.160 176.600 -0.110 0.000 1.047 70 K CA 3.340 59.580 56.287 -0.078 0.000 0.930 70 K CB -0.697 31.793 32.500 -0.017 0.000 0.720 70 K HN -0.011 8.161 8.250 -0.129 0.000 0.450 71 D N -1.797 118.488 120.400 -0.192 0.000 2.183 71 D HA -0.148 4.453 4.640 -0.065 0.000 0.203 71 D C 1.437 177.595 176.300 -0.237 0.000 0.969 71 D CA 2.440 56.341 54.000 -0.164 0.000 0.842 71 D CB 0.271 40.998 40.800 -0.123 0.000 0.957 71 D HN -0.716 7.357 8.370 -0.269 0.135 0.484 72 I N -0.492 119.847 120.570 -0.385 0.000 2.500 72 I HA -0.281 3.689 4.170 -0.334 0.000 0.252 72 I C 1.844 177.844 176.117 -0.196 0.000 1.142 72 I CA 1.889 62.977 61.300 -0.354 0.000 1.451 72 I CB -0.662 37.046 38.000 -0.486 0.000 1.093 72 I HN -0.196 7.568 8.210 -0.498 0.147 0.430 73 D N -1.072 119.259 120.400 -0.115 0.000 2.348 73 D HA -0.219 4.389 4.640 -0.054 0.000 0.216 73 D C 1.987 178.259 176.300 -0.047 0.000 0.970 73 D CA 2.538 56.510 54.000 -0.047 0.000 0.889 73 D CB 0.011 40.819 40.800 0.013 0.000 0.912 73 D HN -0.351 7.940 8.370 -0.132 0.000 0.524 74 L N -1.461 119.729 121.223 -0.054 0.000 2.209 74 L HA -0.108 4.230 4.340 -0.004 0.000 0.207 74 L C 0.996 177.864 176.870 -0.004 0.000 1.094 74 L CA 2.262 57.091 54.840 -0.019 0.000 0.790 74 L CB 0.211 42.261 42.059 -0.014 0.000 0.932 74 L HN -0.911 7.094 8.230 -0.084 0.174 0.447 75 I N -1.478 119.072 120.570 -0.033 0.000 2.439 75 I HA -0.359 3.841 4.170 0.049 0.000 0.251 75 I C 1.909 178.048 176.117 0.036 0.000 1.139 75 I CA 3.424 64.728 61.300 0.007 0.000 1.438 75 I CB -0.274 37.705 38.000 -0.034 0.000 1.085 75 I HN -0.846 7.222 8.210 -0.077 0.096 0.427 76 C N -1.520 117.755 119.300 -0.041 0.000 2.466 76 C HA -0.355 4.108 4.460 0.004 0.000 0.278 76 C C 1.881 176.902 174.990 0.052 0.000 1.288 76 C CA 4.931 63.937 59.018 -0.021 0.000 1.722 76 C CB -0.760 26.925 27.740 -0.092 0.000 2.017 76 C HN -0.476 7.686 8.230 -0.079 0.021 0.488 77 S N 0.270 115.990 115.700 0.033 0.000 2.338 77 S HA -0.367 4.125 4.470 0.038 0.000 0.218 77 S C 1.865 176.514 174.600 0.081 0.000 1.032 77 S CA 3.417 61.645 58.200 0.045 0.000 0.999 77 S CB -0.098 63.120 63.200 0.029 0.000 0.905 77 S HN -0.568 7.748 8.310 0.010 0.000 0.439 78 N N 1.276 120.038 118.700 0.104 0.000 2.036 78 N HA -0.395 4.463 4.740 0.196 0.000 0.195 78 N C 1.900 177.524 175.510 0.190 0.000 1.037 78 N CA 2.843 55.992 53.050 0.165 0.000 0.855 78 N CB -0.643 37.931 38.487 0.146 0.000 1.033 78 N HN -0.464 7.966 8.380 0.082 0.000 0.423 79 A N -1.784 121.145 122.820 0.181 0.000 2.054 79 A HA -0.261 4.164 4.320 0.174 0.000 0.223 79 A C 1.334 179.009 177.584 0.152 0.000 1.169 79 A CA 2.500 54.652 52.037 0.193 0.000 0.655 79 A CB -0.434 18.747 19.000 0.300 0.000 0.812 79 A HN -0.603 7.652 8.150 0.175 0.000 0.462 80 L N -4.529 116.769 121.223 0.124 0.000 2.253 80 L HA -0.199 4.187 4.340 0.077 0.000 0.205 80 L C 1.705 178.594 176.870 0.031 0.000 1.078 80 L CA 1.290 56.175 54.840 0.075 0.000 0.805 80 L CB -0.024 42.068 42.059 0.056 0.000 0.963 80 L HN -0.385 7.751 8.230 0.124 0.169 0.459 81 E N -1.622 118.594 120.200 0.026 0.000 2.055 81 E HA -0.324 3.905 4.350 -0.201 0.000 0.209 81 E C 1.091 177.499 176.600 -0.320 0.000 1.036 81 E CA 2.657 58.961 56.400 -0.160 0.000 0.849 81 E CB 0.143 29.797 29.700 -0.077 0.000 0.767 81 E HN -0.763 7.552 8.360 0.079 0.093 0.461 82 Y N -2.866 117.452 120.300 0.031 0.000 2.575 82 Y HA 0.070 4.636 4.550 0.026 0.000 0.326 82 Y C -1.664 174.254 175.900 0.030 0.000 0.979 82 Y CA -0.752 57.365 58.100 0.029 0.000 1.286 82 Y CB -1.109 37.370 38.460 0.031 0.000 1.093 82 Y HN -0.768 7.769 8.280 0.428 0.000 0.501 83 N N 2.728 121.500 118.700 0.119 0.000 2.324 83 N HA 0.241 5.036 4.740 0.092 0.000 0.285 83 N C -2.504 173.038 175.510 0.054 0.000 1.076 83 N CA -2.293 50.807 53.050 0.083 0.000 0.864 83 N CB 3.254 41.781 38.487 0.067 0.000 1.632 83 N HN -0.152 8.269 8.380 0.068 0.000 0.478 84 P HA 0.153 4.593 4.420 0.034 0.000 0.271 84 P C -1.753 175.561 177.300 0.022 0.000 1.216 84 P CA -0.079 63.040 63.100 0.032 0.000 0.776 84 P CB 0.557 32.273 31.700 0.026 0.000 0.881 85 D N -2.517 117.893 120.400 0.018 0.000 2.423 85 D HA -0.015 4.793 4.640 0.014 -0.159 0.235 85 D C -0.255 176.051 176.300 0.010 0.000 1.011 85 D CA -1.474 52.534 54.000 0.013 0.000 0.963 85 D CB 1.992 42.799 40.800 0.010 0.000 1.349 85 D HN -0.300 8.081 8.370 0.018 0.000 0.508 86 K N -2.405 118.000 120.400 0.008 0.000 3.192 86 K HA -0.350 3.973 4.320 0.005 0.000 0.278 86 K C -1.888 174.715 176.600 0.005 0.000 1.164 86 K CA 1.092 57.382 56.287 0.006 0.000 0.816 86 K CB -1.067 31.436 32.500 0.005 0.000 1.256 86 K HN 0.519 8.774 8.250 0.008 0.000 0.497 87 D N -1.940 118.463 120.400 0.005 0.000 2.732 87 D HA 0.325 4.967 4.640 0.002 0.000 0.229 87 D C -2.175 174.127 176.300 0.003 0.000 1.152 87 D CA -1.883 52.119 54.000 0.004 0.000 0.854 87 D CB 1.254 42.056 40.800 0.004 0.000 1.590 87 D HN -0.440 7.912 8.370 0.007 0.023 0.468 88 P HA -0.036 4.384 4.420 0.001 0.000 0.269 88 P C -0.406 176.893 177.300 -0.002 0.000 1.263 88 P CA 0.134 63.234 63.100 -0.000 0.000 0.813 88 P CB -0.413 31.286 31.700 -0.002 0.000 0.868 89 G N 5.550 114.351 108.800 0.001 0.000 2.485 89 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.181 89 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.181 89 G C 0.037 174.937 174.900 0.001 0.000 0.999 89 G CA 0.158 45.257 45.100 -0.003 0.000 0.721 89 G HN 0.238 8.530 8.290 0.004 0.000 0.486 90 D N 2.488 122.892 120.400 0.007 0.000 2.162 90 D HA 0.002 4.648 4.640 0.010 0.000 0.205 90 D C 2.004 178.321 176.300 0.030 0.000 0.964 90 D CA 1.722 55.731 54.000 0.015 0.000 0.847 90 D CB 0.499 41.308 40.800 0.016 0.000 0.988 90 D HN -0.569 7.806 8.370 0.007 0.000 0.480 91 K N -0.306 120.110 120.400 0.027 0.000 2.228 91 K HA -0.305 4.036 4.320 0.036 0.000 0.205 91 K C 1.665 178.301 176.600 0.060 0.000 1.045 91 K CA 2.785 59.092 56.287 0.034 0.000 0.931 91 K CB -0.666 31.845 32.500 0.017 0.000 0.727 91 K HN -0.017 8.244 8.250 0.018 0.000 0.458 92 I N -1.234 119.371 120.570 0.057 0.000 2.188 92 I HA -0.247 3.996 4.170 0.121 0.000 0.237 92 I C 1.896 178.081 176.117 0.113 0.000 1.073 92 I CA 0.677 62.029 61.300 0.088 0.000 1.359 92 I CB -0.867 37.162 38.000 0.049 0.000 1.083 92 I HN -0.678 7.520 8.210 0.037 0.035 0.412 93 I N 0.816 121.423 120.570 0.062 0.000 2.103 93 I HA -0.724 3.473 4.170 0.046 0.000 0.241 93 I C 2.095 178.306 176.117 0.156 0.000 1.036 93 I CA 4.632 65.970 61.300 0.063 0.000 1.300 93 I CB -0.668 37.327 38.000 -0.009 0.000 1.010 93 I HN -0.863 7.365 8.210 0.030 0.000 0.406 94 R N -3.088 117.491 120.500 0.131 0.000 2.134 94 R HA -0.509 3.915 4.340 0.141 0.000 0.248 94 R C 2.042 178.456 176.300 0.191 0.000 1.143 94 R CA 3.623 59.809 56.100 0.144 0.000 0.957 94 R CB -0.798 29.565 30.300 0.105 0.000 0.867 94 R HN -0.321 8.006 8.270 0.095 0.000 0.441 95 H N -0.728 118.393 119.070 0.086 0.000 2.363 95 H HA -0.186 4.410 4.556 0.066 0.000 0.301 95 H C 2.253 177.655 175.328 0.123 0.000 1.074 95 H CA 2.779 58.876 56.048 0.081 0.000 1.354 95 H CB 0.495 30.290 29.762 0.054 0.000 1.397 95 H HN -0.171 8.168 8.280 0.253 0.093 0.516 96 R N -1.331 119.221 120.500 0.087 0.000 2.080 96 R HA -0.342 3.970 4.340 -0.045 0.000 0.236 96 R C 2.109 178.549 176.300 0.234 0.000 1.137 96 R CA 2.450 58.635 56.100 0.143 0.000 0.943 96 R CB -0.813 29.676 30.300 0.315 0.000 0.846 96 R HN 0.051 8.344 8.270 0.179 0.085 0.431 97 A N -0.411 122.630 122.820 0.370 0.000 1.896 97 A HA -0.319 3.899 4.320 -0.170 0.000 0.220 97 A C 2.020 179.570 177.584 -0.056 0.000 1.206 97 A CA 3.319 55.435 52.037 0.131 0.000 0.647 97 A CB -1.083 18.048 19.000 0.218 0.000 0.828 97 A HN 0.442 8.848 8.150 0.427 0.000 0.455 98 C N -2.971 116.327 119.300 -0.003 0.000 2.429 98 C HA -0.441 3.991 4.460 -0.048 0.000 0.277 98 C C 1.811 176.765 174.990 -0.061 0.000 1.262 98 C CA 4.621 63.618 59.018 -0.034 0.000 1.733 98 C CB -0.233 27.516 27.740 0.014 0.000 2.010 98 C HN -0.369 7.890 8.230 0.049 0.000 0.483 99 T N 2.268 116.774 114.554 -0.079 0.000 2.699 99 T HA -0.385 3.942 4.350 -0.039 0.000 0.268 99 T C 1.486 176.221 174.700 0.058 0.000 1.036 99 T CA 5.204 67.288 62.100 -0.026 0.000 1.147 99 T CB -0.329 68.508 68.868 -0.052 0.000 0.862 99 T HN -0.494 7.595 8.240 -0.123 0.078 0.446 100 L N 1.262 122.489 121.223 0.007 0.000 1.955 100 L HA -0.417 3.711 4.340 -0.352 0.000 0.213 100 L C 0.832 177.573 176.870 -0.215 0.000 1.072 100 L CA 3.824 58.508 54.840 -0.258 0.000 0.755 100 L CB -0.275 41.425 42.059 -0.599 0.000 0.888 100 L HN -0.018 8.204 8.230 -0.004 0.006 0.432 101 K N -1.039 119.263 120.400 -0.165 0.000 2.034 101 K HA -0.530 3.805 4.320 0.024 0.000 0.214 101 K C 2.137 178.750 176.600 0.022 0.000 1.051 101 K CA 3.893 60.151 56.287 -0.048 0.000 0.931 101 K CB -0.477 31.954 32.500 -0.115 0.000 0.715 101 K HN -0.759 7.373 8.250 -0.196 0.000 0.446 102 D N -2.215 118.164 120.400 -0.035 0.000 2.106 102 D HA -0.292 4.335 4.640 -0.021 0.000 0.191 102 D C 2.459 178.787 176.300 0.046 0.000 0.997 102 D CA 3.458 57.457 54.000 -0.001 0.000 0.834 102 D CB -0.578 40.220 40.800 -0.003 0.000 0.956 102 D HN -0.392 7.943 8.370 -0.057 0.000 0.448 103 T N 2.193 116.765 114.554 0.030 0.000 2.555 103 T HA -0.419 3.966 4.350 0.058 0.000 0.264 103 T C 1.750 176.452 174.700 0.002 0.000 1.083 103 T CA 3.983 66.103 62.100 0.033 0.000 1.179 103 T CB -0.554 68.346 68.868 0.054 0.000 0.863 103 T HN -0.042 8.212 8.240 0.023 0.000 0.412 104 A N 1.228 124.005 122.820 -0.072 0.000 1.884 104 A HA -0.398 3.869 4.320 -0.087 0.000 0.219 104 A C 2.220 179.788 177.584 -0.028 0.000 1.197 104 A CA 3.113 55.098 52.037 -0.086 0.000 0.637 104 A CB -0.971 17.921 19.000 -0.181 0.000 0.827 104 A HN 0.175 8.241 8.150 -0.141 0.000 0.450 105 H N -2.292 116.747 119.070 -0.052 0.000 2.421 105 H HA -0.312 4.245 4.556 0.002 0.000 0.298 105 H C 2.337 177.672 175.328 0.011 0.000 1.087 105 H CA 3.701 59.740 56.048 -0.016 0.000 1.330 105 H CB 0.212 29.955 29.762 -0.031 0.000 1.388 105 H HN 0.244 8.538 8.280 0.197 0.105 0.526 106 A N -0.123 122.769 122.820 0.120 0.000 1.898 106 A HA -0.225 4.144 4.320 0.082 0.000 0.216 106 A C 2.191 179.816 177.584 0.067 0.000 1.181 106 A CA 3.094 55.179 52.037 0.080 0.000 0.620 106 A CB -0.735 18.303 19.000 0.063 0.000 0.819 106 A HN 0.347 8.334 8.150 0.114 0.231 0.442 107 I N -1.598 119.008 120.570 0.061 0.000 2.394 107 I HA -0.481 3.731 4.170 0.070 0.000 0.251 107 I C 2.006 178.201 176.117 0.129 0.000 1.136 107 I CA 4.104 65.449 61.300 0.075 0.000 1.425 107 I CB -0.110 37.919 38.000 0.050 0.000 1.079 107 I HN 0.008 8.164 8.210 0.049 0.083 0.425 108 I N 0.297 120.936 120.570 0.115 0.000 2.206 108 I HA -0.406 3.974 4.170 0.350 0.000 0.239 108 I C 2.049 178.230 176.117 0.107 0.000 1.078 108 I CA 2.403 63.804 61.300 0.168 0.000 1.367 108 I CB -1.197 36.855 38.000 0.087 0.000 1.078 108 I HN -0.352 7.882 8.210 0.067 0.016 0.413 109 A N -1.663 121.204 122.820 0.079 0.000 2.076 109 A HA -0.273 4.084 4.320 0.061 0.000 0.220 109 A C 0.676 178.284 177.584 0.040 0.000 1.160 109 A CA 2.418 54.493 52.037 0.064 0.000 0.653 109 A CB -0.412 18.634 19.000 0.076 0.000 0.801 109 A HN 0.014 8.212 8.150 0.081 0.000 0.455 110 A N -2.718 120.127 122.820 0.040 0.000 1.861 110 A HA -0.016 4.312 4.320 0.013 0.000 0.212 110 A C 1.549 179.123 177.584 -0.016 0.000 1.199 110 A CA 1.775 53.822 52.037 0.018 0.000 0.613 110 A CB 0.006 19.022 19.000 0.027 0.000 0.846 110 A HN -0.542 7.605 8.150 0.058 0.038 0.446 111 E N -1.695 118.494 120.200 -0.019 0.000 2.011 111 E HA -0.164 4.108 4.350 -0.129 0.000 0.191 111 E C 0.717 177.180 176.600 -0.229 0.000 0.980 111 E CA 0.958 57.281 56.400 -0.129 0.000 0.814 111 E CB 0.591 30.213 29.700 -0.131 0.000 0.775 111 E HN -0.450 7.819 8.360 0.036 0.113 0.454 112 L N 2.106 123.197 121.223 -0.220 0.000 2.852 112 L HA -0.212 3.855 4.340 -0.456 0.000 0.281 112 L C -1.107 175.708 176.870 -0.091 0.000 1.110 112 L CA 0.781 55.493 54.840 -0.213 0.000 1.030 112 L CB -0.192 41.867 42.059 0.001 0.000 1.405 112 L HN -0.543 7.640 8.230 -0.079 0.000 0.464 113 D N 6.427 126.764 120.400 -0.105 0.000 2.368 113 D HA 0.080 4.703 4.640 -0.029 0.000 0.240 113 D C 0.115 176.444 176.300 0.047 0.000 1.169 113 D CA -0.216 53.774 54.000 -0.018 0.000 0.906 113 D CB 0.881 41.676 40.800 -0.008 0.000 1.187 113 D HN -0.481 7.760 8.370 -0.216 0.000 0.435 114 P HA -0.088 4.359 4.420 0.044 0.000 0.230 114 P C -0.039 177.287 177.300 0.045 0.000 1.158 114 P CA 1.626 64.750 63.100 0.040 0.000 0.769 114 P CB 0.147 31.862 31.700 0.025 0.000 0.807 115 E N -3.003 117.231 120.200 0.056 0.000 2.251 115 E HA -0.166 4.197 4.350 0.022 0.000 0.194 115 E C 0.536 177.172 176.600 0.059 0.000 0.964 115 E CA 1.001 57.427 56.400 0.044 0.000 0.868 115 E CB -0.761 28.961 29.700 0.036 0.000 0.828 115 E HN 0.113 8.449 8.360 0.061 0.061 0.481 116 F N 1.295 121.216 119.950 -0.047 0.000 2.234 116 F HA -0.160 4.338 4.527 -0.048 0.000 0.296 116 F C 0.634 176.410 175.800 -0.040 0.000 1.089 116 F CA 2.213 60.179 58.000 -0.056 0.000 1.343 116 F CB 0.562 39.505 39.000 -0.095 0.000 1.040 116 F HN -0.723 7.617 8.300 0.214 0.088 0.498 117 N N -0.786 118.042 118.700 0.214 0.000 2.120 117 N HA -0.363 4.503 4.740 0.210 0.000 0.188 117 N C 1.634 177.157 175.510 0.021 0.000 1.024 117 N CA 3.314 56.447 53.050 0.139 0.000 0.852 117 N CB 0.306 38.865 38.487 0.119 0.000 1.003 117 N HN -0.259 8.249 8.380 0.214 0.000 0.424 118 K N -1.592 118.809 120.400 0.001 0.000 2.280 118 K HA -0.265 4.285 4.320 -0.008 -0.234 0.202 118 K C 2.020 178.578 176.600 -0.069 0.000 1.047 118 K CA 2.553 58.827 56.287 -0.023 0.000 0.942 118 K CB -0.237 32.254 32.500 -0.014 0.000 0.739 118 K HN -0.264 7.999 8.250 0.023 0.000 0.457 119 L N -1.271 119.866 121.223 -0.143 0.000 2.071 119 L HA -0.167 4.086 4.340 -0.146 0.000 0.201 119 L C 1.581 178.326 176.870 -0.209 0.000 1.076 119 L CA 2.738 57.450 54.840 -0.212 0.000 0.755 119 L CB -0.077 41.767 42.059 -0.360 0.000 0.915 119 L HN -0.861 7.106 8.230 -0.155 0.169 0.445 120 C N -1.492 117.640 119.300 -0.280 0.000 2.396 120 C HA -0.476 3.872 4.460 -0.187 0.000 0.279 120 C C 2.076 177.030 174.990 -0.060 0.000 1.229 120 C CA 3.362 62.284 59.018 -0.160 0.000 1.801 120 C CB -1.135 26.572 27.740 -0.055 0.000 2.050 120 C HN -0.278 7.707 8.230 -0.408 0.000 0.491 121 E N 0.333 120.507 120.200 -0.043 0.000 2.086 121 E HA -0.273 4.080 4.350 0.005 0.000 0.190 121 E C 2.281 178.867 176.600 -0.022 0.000 0.975 121 E CA 1.846 58.239 56.400 -0.012 0.000 0.813 121 E CB -0.885 28.817 29.700 0.003 0.000 0.768 121 E HN -0.594 7.701 8.360 -0.058 0.030 0.457 122 E N 0.665 120.840 120.200 -0.042 0.000 2.267 122 E HA -0.230 4.105 4.350 -0.025 0.000 0.197 122 E C 1.472 178.050 176.600 -0.037 0.000 0.998 122 E CA 2.416 58.793 56.400 -0.038 0.000 0.830 122 E CB -0.367 29.303 29.700 -0.051 0.000 0.751 122 E HN -0.630 7.612 8.360 -0.057 0.084 0.491 123 I N -2.708 117.836 120.570 -0.045 0.000 2.703 123 I HA -0.257 3.893 4.170 -0.033 0.000 0.259 123 I C 0.795 176.903 176.117 -0.015 0.000 1.151 123 I CA 2.262 63.541 61.300 -0.035 0.000 1.470 123 I CB 0.255 38.226 38.000 -0.049 0.000 1.112 123 I HN -0.313 7.810 8.210 -0.056 0.053 0.437 124 K N -1.054 119.342 120.400 -0.007 0.000 2.362 124 K HA -0.314 4.014 4.320 0.013 0.000 0.202 124 K C 0.419 177.022 176.600 0.006 0.000 1.045 124 K CA 2.529 58.821 56.287 0.008 0.000 0.936 124 K CB -0.565 31.946 32.500 0.018 0.000 0.747 124 K HN -0.461 7.669 8.250 -0.012 0.113 0.467 125 E N -2.256 117.944 120.200 -0.001 0.000 2.072 125 E HA -0.107 4.244 4.350 0.003 0.000 0.190 125 E C 0.554 177.153 176.600 -0.000 0.000 0.982 125 E CA 1.841 58.241 56.400 -0.000 0.000 0.803 125 E CB 0.048 29.745 29.700 -0.004 0.000 0.755 125 E HN -0.230 8.062 8.360 -0.006 0.064 0.453 126 S N -1.705 113.993 115.700 -0.003 0.000 2.444 126 S HA 0.061 4.531 4.470 -0.001 0.000 0.223 126 S C 0.554 175.155 174.600 0.002 0.000 1.054 126 S CA 0.554 58.753 58.200 -0.002 0.000 0.947 126 S CB 1.814 65.010 63.200 -0.006 0.000 0.850 126 S HN -0.472 7.745 8.310 -0.007 0.089 0.527 127 G N 2.309 111.110 108.800 0.002 0.000 2.341 127 G HA2 -0.119 3.847 3.960 0.010 0.000 0.231 127 G HA3 -0.119 3.847 3.960 0.011 0.000 0.231 127 G C -0.897 174.011 174.900 0.014 0.000 1.206 127 G CA -0.700 44.406 45.100 0.009 0.000 0.865 127 G HN -0.141 8.058 8.290 -0.003 0.089 0.515 128 P HA -0.042 4.385 4.420 0.012 0.000 0.221 128 P C -0.444 176.868 177.300 0.021 0.000 1.150 128 P CA 0.197 63.307 63.100 0.017 0.000 0.800 128 P CB 0.297 32.007 31.700 0.017 0.000 0.787 129 S N 0.318 116.037 115.700 0.031 0.000 2.643 129 S HA -0.216 4.277 4.470 0.038 0.000 0.310 129 S C 0.647 175.261 174.600 0.023 0.000 1.253 129 S CA 1.190 59.410 58.200 0.034 0.000 1.047 129 S CB 0.366 63.592 63.200 0.044 0.000 0.767 129 S HN -0.361 7.941 8.310 0.035 0.028 0.498 130 S N 5.911 121.621 115.700 0.017 0.000 2.745 130 S HA 0.100 4.578 4.470 0.012 0.000 0.292 130 S C -0.496 174.111 174.600 0.011 0.000 1.127 130 S CA -0.648 57.558 58.200 0.011 0.000 1.007 130 S CB 1.894 65.096 63.200 0.003 0.000 1.165 130 S HN 0.130 8.450 8.310 0.016 0.000 0.544 131 G N 0.000 108.806 108.800 0.010 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 131 G CA 0.000 45.108 45.100 0.013 0.000 0.502 131 G HN 0.000 8.295 8.290 0.008 0.000 0.925