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 1x5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNVR VITDENWREL LEGDWMIEFY APWCPACQNL QPEWESFAEW DATA SEQUENCE GEDLEVNIAK VDVTEQPGLS GRFIINALPT IYHCKDGEFR RYQGPRTKKD DATA SEQUENCE FINFISDKEW KSIEPVSSWF SGPSSG 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 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.904 116.601 115.700 -0.004 0.000 3.549 2 S HA -0.312 4.155 4.470 -0.006 0.000 0.366 2 S C -0.038 174.555 174.600 -0.012 0.000 1.012 2 S CA 0.327 58.524 58.200 -0.005 0.000 1.141 2 S CB 0.450 63.653 63.200 0.005 0.000 0.910 2 S HN 0.177 8.485 8.310 -0.004 0.000 0.471 3 S N -0.368 115.323 115.700 -0.014 0.000 2.345 3 S HA -0.060 4.398 4.470 -0.020 0.000 0.219 3 S C 1.363 175.948 174.600 -0.024 0.000 1.031 3 S CA 1.107 59.296 58.200 -0.019 0.000 0.984 3 S CB 0.566 63.756 63.200 -0.016 0.000 0.874 3 S HN -0.175 8.120 8.310 -0.012 0.008 0.451 4 G N 0.536 109.322 108.800 -0.023 0.000 2.664 4 G HA2 -0.060 3.883 3.960 -0.028 0.000 0.242 4 G HA3 -0.060 3.886 3.960 -0.024 0.000 0.242 4 G C -0.997 173.882 174.900 -0.035 0.000 1.225 4 G CA -0.226 44.858 45.100 -0.027 0.000 0.849 4 G HN -0.496 7.783 8.290 -0.019 0.000 0.581 5 S N 0.011 115.686 115.700 -0.042 0.000 2.474 5 S HA 0.079 4.513 4.470 -0.059 0.000 0.320 5 S C -0.560 174.008 174.600 -0.054 0.000 1.067 5 S CA -0.171 57.996 58.200 -0.056 0.000 1.127 5 S CB 0.122 63.282 63.200 -0.067 0.000 0.971 5 S HN 0.007 8.294 8.310 -0.039 0.000 0.472 6 S N 7.065 122.734 115.700 -0.051 0.000 2.461 6 S HA 0.115 4.558 4.470 -0.046 0.000 0.322 6 S C -0.676 173.889 174.600 -0.058 0.000 1.063 6 S CA -0.289 57.883 58.200 -0.046 0.000 1.120 6 S CB 0.249 63.431 63.200 -0.030 0.000 0.968 6 S HN 0.430 8.710 8.310 -0.049 0.000 0.467 7 G N 6.177 114.936 108.800 -0.069 0.000 3.265 7 G HA2 -0.345 3.560 3.960 -0.092 0.000 0.488 7 G HA3 -0.345 3.573 3.960 -0.070 0.000 0.488 7 G C -0.889 173.938 174.900 -0.122 0.000 0.742 7 G CA -0.419 44.629 45.100 -0.086 0.000 0.841 7 G HN 0.304 8.555 8.290 -0.065 0.000 0.457 8 N N 1.259 119.857 118.700 -0.170 0.000 2.132 8 N HA -0.405 4.197 4.740 -0.230 0.000 0.191 8 N C 0.384 175.733 175.510 -0.268 0.000 1.015 8 N CA 1.506 54.408 53.050 -0.248 0.000 0.864 8 N CB 0.260 38.549 38.487 -0.330 0.000 1.006 8 N HN 0.145 8.428 8.380 -0.162 0.000 0.430 9 V N 0.226 120.012 119.914 -0.214 0.000 2.455 9 V HA -0.034 4.179 4.120 -0.205 -0.215 0.273 9 V C -0.319 175.744 176.094 -0.052 0.000 1.045 9 V CA -0.392 61.823 62.300 -0.141 0.000 0.976 9 V CB 0.347 32.142 31.823 -0.047 0.000 0.993 9 V HN -0.495 7.567 8.190 -0.188 0.016 0.475 10 R N 7.303 127.796 120.500 -0.012 0.000 2.459 10 R HA 0.124 4.480 4.340 0.028 0.000 0.281 10 R C -1.105 175.253 176.300 0.096 0.000 1.050 10 R CA -1.784 54.350 56.100 0.058 0.000 1.055 10 R CB 1.740 32.123 30.300 0.139 0.000 1.045 10 R HN 0.713 8.849 8.270 -0.032 0.114 0.495 11 V N 4.042 124.003 119.914 0.078 0.000 2.288 11 V HA 0.124 4.283 4.120 0.063 0.000 0.266 11 V C -0.603 175.528 176.094 0.062 0.000 1.048 11 V CA -0.717 61.620 62.300 0.063 0.000 0.842 11 V CB -0.047 31.802 31.823 0.044 0.000 1.064 11 V HN 0.247 8.477 8.190 0.067 0.000 0.472 12 I N 7.728 128.332 120.570 0.057 0.000 2.529 12 I HA 0.051 4.247 4.170 0.044 0.000 0.284 12 I C -0.253 175.887 176.117 0.038 0.000 1.082 12 I CA -0.646 60.679 61.300 0.042 0.000 1.406 12 I CB -0.394 37.622 38.000 0.026 0.000 1.405 12 I HN -0.264 7.979 8.210 0.055 0.000 0.548 13 T N 0.304 114.901 114.554 0.072 0.000 2.841 13 T HA 0.232 4.619 4.350 0.061 0.000 0.276 13 T C 0.113 174.921 174.700 0.180 0.000 1.003 13 T CA -2.608 59.547 62.100 0.091 0.000 0.995 13 T CB 2.671 71.583 68.868 0.074 0.000 1.260 13 T HN -0.284 7.998 8.240 0.070 0.000 0.581 14 D N -0.740 119.758 120.400 0.165 0.000 2.392 14 D HA -0.225 4.530 4.640 0.192 0.000 0.228 14 D C 0.176 176.727 176.300 0.418 0.000 1.003 14 D CA 2.445 56.568 54.000 0.205 0.000 0.917 14 D CB 0.246 41.105 40.800 0.099 0.000 0.890 14 D HN 0.266 8.801 8.370 0.112 -0.097 0.532 15 E N -3.122 117.302 120.200 0.373 0.000 2.391 15 E HA 0.080 4.749 4.350 0.531 0.000 0.206 15 E C 1.597 178.226 176.600 0.048 0.000 0.851 15 E CA 0.891 57.481 56.400 0.317 0.000 1.059 15 E CB 0.896 30.681 29.700 0.140 0.000 1.065 15 E HN -0.859 7.544 8.360 0.241 0.102 0.512 16 N N 1.540 120.272 118.700 0.053 0.000 2.381 16 N HA -0.190 4.448 4.740 -0.169 0.000 0.182 16 N C 1.851 177.242 175.510 -0.198 0.000 1.025 16 N CA 2.214 55.205 53.050 -0.099 0.000 0.888 16 N CB 0.139 38.605 38.487 -0.035 0.000 0.965 16 N HN -0.711 7.662 8.380 0.123 0.081 0.438 17 W N -1.008 120.273 121.300 -0.032 0.000 2.277 17 W HA -0.505 4.139 4.660 -0.026 0.000 0.327 17 W C 1.433 177.905 176.519 -0.078 0.000 1.284 17 W CA 2.879 60.231 57.345 0.011 0.000 1.277 17 W CB -2.164 27.420 29.460 0.208 0.000 1.141 17 W HN -0.404 7.975 8.180 0.395 0.038 0.482 18 R N -0.576 119.094 120.500 -1.382 0.000 2.159 18 R HA -0.589 2.851 4.340 -1.499 0.000 0.252 18 R C 2.723 178.632 176.300 -0.653 0.000 1.144 18 R CA 3.669 58.996 56.100 -1.288 0.000 0.961 18 R CB -0.768 28.819 30.300 -1.188 0.000 0.877 18 R HN -0.793 6.087 8.270 -2.318 -0.001 0.444 19 E N -1.039 118.795 120.200 -0.610 0.000 2.097 19 E HA -0.279 3.813 4.350 -0.430 0.000 0.196 19 E C 2.593 178.588 176.600 -1.008 0.000 1.000 19 E CA 2.551 58.560 56.400 -0.652 0.000 0.804 19 E CB -0.754 28.536 29.700 -0.683 0.000 0.740 19 E HN 0.038 7.948 8.360 -0.590 0.095 0.454 20 L N -2.779 117.819 121.223 -1.043 0.000 2.189 20 L HA -0.337 2.940 4.340 -1.771 0.000 0.214 20 L C 1.441 177.958 176.870 -0.589 0.000 1.097 20 L CA 2.235 56.493 54.840 -0.969 0.000 0.764 20 L CB -0.438 41.437 42.059 -0.306 0.000 0.900 20 L HN 0.264 7.913 8.230 -0.768 0.120 0.436 21 L N -6.151 114.823 121.223 -0.416 0.000 2.660 21 L HA -0.097 4.059 4.340 -0.307 0.000 0.238 21 L C -0.557 176.184 176.870 -0.214 0.000 1.161 21 L CA -0.010 54.665 54.840 -0.276 0.000 0.937 21 L CB -1.162 40.802 42.059 -0.159 0.000 1.122 21 L HN -0.394 7.398 8.230 -0.430 0.180 0.435 22 E N -2.123 117.950 120.200 -0.212 0.000 2.263 22 E HA 0.137 4.455 4.350 -0.055 0.000 0.268 22 E C -0.593 176.098 176.600 0.151 0.000 0.884 22 E CA -1.289 55.086 56.400 -0.041 0.000 0.766 22 E CB 2.980 32.667 29.700 -0.022 0.000 1.196 22 E HN -0.437 7.504 8.360 -0.363 0.202 0.416 23 G N 4.317 113.157 108.800 0.067 0.000 2.601 23 G HA2 -0.515 3.435 3.960 -0.017 0.000 0.261 23 G HA3 -0.515 3.493 3.960 0.080 0.000 0.261 23 G C -1.518 173.419 174.900 0.062 0.000 1.289 23 G CA -0.261 44.872 45.100 0.056 0.000 0.920 23 G HN 0.394 8.685 8.290 0.001 0.000 0.571 24 D N 2.250 122.617 120.400 -0.056 0.000 2.255 24 D HA 0.473 5.186 4.640 -0.221 -0.206 0.249 24 D C -0.479 175.720 176.300 -0.168 0.000 1.078 24 D CA 0.962 54.873 54.000 -0.148 0.000 0.896 24 D CB 1.649 42.345 40.800 -0.174 0.000 1.194 24 D HN 0.150 8.459 8.370 -0.101 0.000 0.429 25 W N 1.154 122.319 121.300 -0.224 0.000 3.326 25 W HA 0.125 4.888 4.660 -0.062 -0.140 0.333 25 W C -1.793 174.733 176.519 0.011 0.000 1.108 25 W CA -0.567 56.718 57.345 -0.100 0.000 1.245 25 W CB 3.631 33.026 29.460 -0.109 0.000 1.331 25 W HN 0.835 8.858 8.180 -0.111 0.090 0.464 26 M N 3.438 123.210 119.600 0.287 0.000 2.088 26 M HA 0.504 5.404 4.480 0.479 -0.132 0.346 26 M C -1.461 175.135 176.300 0.492 0.000 1.111 26 M CA -1.349 54.214 55.300 0.438 0.000 1.017 26 M CB 0.561 33.448 32.600 0.477 0.000 1.568 26 M HN 0.908 9.172 8.290 0.141 0.111 0.445 27 I N 3.320 124.150 120.570 0.434 0.000 2.648 27 I HA 0.416 4.897 4.170 0.217 -0.181 0.304 27 I C -1.349 174.827 176.117 0.098 0.000 1.009 27 I CA -1.689 59.749 61.300 0.230 0.000 1.114 27 I CB 2.985 41.035 38.000 0.083 0.000 1.293 27 I HN 0.699 9.194 8.210 0.474 0.000 0.449 28 E N 2.362 122.440 120.200 -0.203 0.000 2.361 28 E HA 0.489 5.018 4.350 -0.039 -0.203 0.270 28 E C -0.681 175.780 176.600 -0.232 0.000 0.911 28 E CA -1.503 54.714 56.400 -0.306 0.000 0.818 28 E CB 1.464 30.561 29.700 -1.005 0.000 1.332 28 E HN 0.173 8.385 8.360 -0.246 0.000 0.402 29 F N 5.966 125.855 119.950 -0.102 0.000 2.494 29 F HA 0.025 4.441 4.527 -0.185 0.000 0.369 29 F C -0.467 175.277 175.800 -0.094 0.000 1.098 29 F CA 1.168 59.096 58.000 -0.120 0.000 1.154 29 F CB -0.276 38.680 39.000 -0.072 0.000 1.103 29 F HN 0.749 9.250 8.300 0.480 0.088 0.549 30 Y N 3.038 123.277 120.300 -0.101 0.000 2.650 30 Y HA 0.407 4.887 4.550 -0.118 0.000 0.331 30 Y C -3.049 172.687 175.900 -0.274 0.000 1.082 30 Y CA -2.430 55.569 58.100 -0.168 0.000 1.171 30 Y CB 2.982 41.309 38.460 -0.223 0.000 1.326 30 Y HN -0.450 7.620 8.280 -0.349 0.000 0.513 31 A N -3.106 119.591 122.820 -0.204 0.000 2.455 31 A HA 0.496 4.243 4.320 -0.956 0.000 0.300 31 A C -2.309 174.931 177.584 -0.574 0.000 1.040 31 A CA -3.613 47.909 52.037 -0.859 0.000 0.697 31 A CB 2.521 20.369 19.000 -1.919 0.000 1.265 31 A HN 0.072 8.259 8.150 0.062 0.000 0.407 32 P HA -0.063 4.304 4.420 -0.089 0.000 0.219 32 P C -0.227 176.957 177.300 -0.193 0.000 1.150 32 P CA 0.927 63.862 63.100 -0.275 0.000 0.814 32 P CB 0.698 32.289 31.700 -0.182 0.000 0.787 33 W N -5.843 115.501 121.300 0.072 0.000 3.139 33 W HA 0.057 4.745 4.660 0.046 0.000 0.260 33 W C -0.608 175.941 176.519 0.051 0.000 1.312 33 W CA -2.431 54.944 57.345 0.050 0.000 1.606 33 W CB -0.988 28.492 29.460 0.035 0.000 1.118 33 W HN -0.501 6.750 8.180 -1.516 0.020 0.675 34 C N 3.087 122.542 119.300 0.258 0.000 2.435 34 C HA 0.235 4.969 4.460 0.457 0.000 0.375 34 C C -0.137 174.933 174.990 0.134 0.000 1.281 34 C CA -2.972 56.220 59.018 0.290 0.000 1.963 34 C CB 2.174 30.009 27.740 0.159 0.000 2.490 34 C HN -0.783 7.095 8.230 -0.282 0.183 0.557 35 P HA -0.166 4.485 4.420 0.076 -0.186 0.214 35 P C 0.424 177.764 177.300 0.067 0.000 1.162 35 P CA 1.949 65.102 63.100 0.089 0.000 0.874 35 P CB 0.228 31.980 31.700 0.088 0.000 0.784 36 A N -2.316 120.550 122.820 0.077 0.000 1.927 36 A HA -0.281 4.074 4.320 0.059 0.000 0.220 36 A C 1.966 179.581 177.584 0.051 0.000 1.185 36 A CA 3.130 55.206 52.037 0.065 0.000 0.639 36 A CB -1.149 17.897 19.000 0.075 0.000 0.820 36 A HN 0.358 8.566 8.150 0.096 0.000 0.451 37 C N -1.880 117.446 119.300 0.044 0.000 2.398 37 C HA -0.473 3.997 4.460 0.016 0.000 0.276 37 C C 1.550 176.525 174.990 -0.025 0.000 1.222 37 C CA 3.847 62.871 59.018 0.011 0.000 1.746 37 C CB -1.217 26.533 27.740 0.017 0.000 2.039 37 C HN -0.194 8.066 8.230 0.058 0.005 0.470 38 Q N -1.801 117.991 119.800 -0.014 0.000 2.217 38 Q HA -0.351 3.956 4.340 -0.055 0.000 0.209 38 Q C 1.039 177.040 176.000 0.001 0.000 0.988 38 Q CA 2.964 58.755 55.803 -0.020 0.000 0.878 38 Q CB -0.624 28.115 28.738 0.003 0.000 0.909 38 Q HN -0.243 8.030 8.270 0.005 0.000 0.424 39 N N -3.085 115.629 118.700 0.024 0.000 2.250 39 N HA -0.073 4.691 4.740 0.041 0.000 0.181 39 N C 1.083 176.632 175.510 0.066 0.000 1.017 39 N CA 1.869 54.945 53.050 0.044 0.000 0.866 39 N CB 0.161 38.679 38.487 0.051 0.000 0.985 39 N HN -0.302 7.949 8.380 0.028 0.146 0.429 40 L N 1.452 122.712 121.223 0.063 0.000 2.240 40 L HA -0.066 4.378 4.340 0.173 0.000 0.211 40 L C 1.061 177.992 176.870 0.103 0.000 1.106 40 L CA 1.635 56.542 54.840 0.112 0.000 0.793 40 L CB -0.171 41.939 42.059 0.085 0.000 0.927 40 L HN -0.317 7.826 8.230 0.039 0.110 0.446 41 Q N -0.525 119.275 119.800 0.000 0.000 2.065 41 Q HA -0.372 3.896 4.340 -0.119 0.000 0.213 41 Q C 0.093 176.125 176.000 0.053 0.000 1.012 41 Q CA 4.684 60.461 55.803 -0.043 0.000 0.876 41 Q CB -2.935 25.748 28.738 -0.091 0.000 0.954 41 Q HN 0.526 8.666 8.270 -0.026 0.114 0.413 42 P HA 0.039 4.488 4.420 0.048 0.000 0.215 42 P C 1.831 179.215 177.300 0.140 0.000 1.157 42 P CA 2.557 65.703 63.100 0.077 0.000 0.859 42 P CB -0.234 31.504 31.700 0.062 0.000 0.786 43 E N -1.115 119.206 120.200 0.201 0.000 2.171 43 E HA -0.340 4.169 4.350 0.266 0.000 0.197 43 E C 2.491 179.334 176.600 0.405 0.000 0.997 43 E CA 3.660 60.245 56.400 0.310 0.000 0.810 43 E CB -0.615 29.298 29.700 0.356 0.000 0.738 43 E HN -0.534 7.930 8.360 0.172 0.000 0.467 44 W N -0.820 120.536 121.300 0.094 0.000 2.407 44 W HA -0.320 4.354 4.660 0.024 0.000 0.305 44 W C 1.388 177.836 176.519 -0.118 0.000 1.196 44 W CA 2.700 60.042 57.345 -0.006 0.000 1.311 44 W CB 0.760 30.181 29.460 -0.064 0.000 1.135 44 W HN 0.539 8.945 8.180 0.412 0.021 0.514 45 E N -0.617 119.591 120.200 0.013 0.000 2.070 45 E HA -0.496 3.716 4.350 -0.229 0.000 0.197 45 E C 2.789 179.268 176.600 -0.202 0.000 1.004 45 E CA 3.341 59.659 56.400 -0.137 0.000 0.805 45 E CB -0.268 29.400 29.700 -0.053 0.000 0.744 45 E HN -0.550 7.895 8.360 0.141 0.000 0.451 46 S N -1.316 114.344 115.700 -0.067 0.000 2.399 46 S HA -0.259 4.451 4.470 -0.040 -0.264 0.231 46 S C 1.460 175.994 174.600 -0.111 0.000 1.022 46 S CA 3.590 61.778 58.200 -0.021 0.000 0.983 46 S CB -0.093 63.173 63.200 0.109 0.000 0.803 46 S HN 0.055 8.374 8.310 0.015 0.000 0.480 47 F N 2.854 122.548 119.950 -0.427 0.000 2.060 47 F HA -0.264 3.802 4.527 -0.767 0.000 0.295 47 F C 0.760 175.704 175.800 -1.427 0.000 1.120 47 F CA 0.683 58.117 58.000 -0.943 0.000 1.205 47 F CB -0.439 37.909 39.000 -1.087 0.000 0.986 47 F HN -0.990 7.130 8.300 -0.092 0.126 0.470 48 A N -1.831 119.959 122.820 -1.716 0.000 2.104 48 A HA -0.483 2.586 4.320 -2.084 0.000 0.223 48 A C 1.722 178.740 177.584 -0.943 0.000 1.164 48 A CA 2.735 53.844 52.037 -1.547 0.000 0.659 48 A CB -1.186 17.173 19.000 -1.069 0.000 0.808 48 A HN 0.130 7.408 8.150 -1.454 0.000 0.465 49 E N -1.585 118.193 120.200 -0.703 0.000 2.033 49 E HA -0.279 3.895 4.350 -0.292 0.000 0.199 49 E C 1.791 178.239 176.600 -0.254 0.000 1.011 49 E CA 2.747 58.931 56.400 -0.361 0.000 0.815 49 E CB -0.212 29.390 29.700 -0.163 0.000 0.755 49 E HN -0.605 7.158 8.360 -0.705 0.174 0.451 50 W N -4.596 116.650 121.300 -0.090 0.000 3.256 50 W HA 0.357 5.166 4.660 -0.055 -0.182 0.269 50 W C 0.545 177.032 176.519 -0.053 0.000 1.310 50 W CA -1.941 55.381 57.345 -0.039 0.000 1.673 50 W CB -0.485 28.993 29.460 0.030 0.000 1.115 50 W HN -0.474 7.251 8.180 -0.758 0.000 0.686 51 G N 2.173 110.655 108.800 -0.531 0.000 2.587 51 G HA2 -0.527 3.277 3.960 -0.260 0.000 0.217 51 G HA3 -0.527 2.880 3.960 -0.921 0.000 0.217 51 G C 1.173 175.975 174.900 -0.162 0.000 1.240 51 G CA 2.436 47.239 45.100 -0.495 0.000 0.794 51 G HN -0.347 7.259 8.290 -0.925 0.129 0.580 52 E N 0.561 120.614 120.200 -0.244 0.000 2.267 52 E HA -0.320 3.920 4.350 -0.183 0.000 0.197 52 E C 1.082 177.649 176.600 -0.055 0.000 0.998 52 E CA 2.495 58.796 56.400 -0.164 0.000 0.830 52 E CB -1.240 28.348 29.700 -0.187 0.000 0.751 52 E HN -0.291 7.857 8.360 -0.352 0.000 0.491 53 D N -0.164 120.244 120.400 0.014 0.000 2.144 53 D HA -0.192 4.463 4.640 0.025 0.000 0.200 53 D C 1.434 177.792 176.300 0.096 0.000 0.978 53 D CA 2.641 56.681 54.000 0.068 0.000 0.833 53 D CB -0.192 40.686 40.800 0.130 0.000 0.961 53 D HN -0.175 8.046 8.370 0.005 0.152 0.470 54 L N -3.715 117.614 121.223 0.176 0.000 2.612 54 L HA 0.064 4.469 4.340 0.109 0.000 0.230 54 L C -0.937 175.992 176.870 0.098 0.000 1.140 54 L CA -0.621 54.317 54.840 0.164 0.000 0.896 54 L CB -0.126 42.107 42.059 0.290 0.000 1.065 54 L HN -0.587 7.694 8.230 0.250 0.099 0.447 55 E N -2.401 117.823 120.200 0.040 0.000 2.305 55 E HA -0.355 3.965 4.350 -0.051 0.000 0.242 55 E C -1.778 174.800 176.600 -0.038 0.000 1.143 55 E CA 0.472 56.862 56.400 -0.016 0.000 0.716 55 E CB -1.224 28.475 29.700 -0.001 0.000 1.255 55 E HN -0.537 7.624 8.360 0.032 0.218 0.391 56 V N -0.928 118.941 119.914 -0.075 0.000 2.752 56 V HA 0.108 4.133 4.120 -0.159 0.000 0.302 56 V C -1.812 174.113 176.094 -0.282 0.000 1.133 56 V CA -1.645 60.583 62.300 -0.119 0.000 0.919 56 V CB 2.917 34.774 31.823 0.057 0.000 1.026 56 V HN -0.493 7.647 8.190 -0.083 0.000 0.429 57 N N 7.545 125.965 118.700 -0.466 0.000 2.529 57 N HA 0.100 4.500 4.740 -0.568 0.000 0.278 57 N C -1.362 173.861 175.510 -0.478 0.000 1.146 57 N CA -0.328 52.326 53.050 -0.661 0.000 0.980 57 N CB 1.397 39.092 38.487 -1.320 0.000 1.124 57 N HN -0.199 7.879 8.380 -0.503 0.000 0.458 58 I N 0.763 121.058 120.570 -0.457 0.000 2.466 58 I HA 0.396 4.662 4.170 -0.090 -0.150 0.289 58 I C -1.828 174.246 176.117 -0.071 0.000 1.026 58 I CA -0.663 60.451 61.300 -0.310 0.000 1.078 58 I CB 2.187 39.666 38.000 -0.869 0.000 1.249 58 I HN 0.554 8.462 8.210 -0.502 0.000 0.429 59 A N 6.744 129.688 122.820 0.206 0.000 2.437 59 A HA 1.056 5.697 4.320 0.159 -0.226 0.292 59 A C -2.089 175.646 177.584 0.252 0.000 1.173 59 A CA -2.149 50.028 52.037 0.233 0.000 0.785 59 A CB 4.033 23.219 19.000 0.311 0.000 1.351 59 A HN 1.184 9.409 8.150 0.305 0.108 0.431 60 K N -2.214 118.264 120.400 0.131 0.000 2.464 60 K HA 0.412 4.703 4.320 -0.048 0.000 0.253 60 K C -2.083 174.483 176.600 -0.056 0.000 0.933 60 K CA -1.055 55.260 56.287 0.045 0.000 0.801 60 K CB 3.650 36.231 32.500 0.134 0.000 1.271 60 K HN 0.464 8.784 8.250 0.116 0.000 0.430 61 V N 2.160 121.922 119.914 -0.253 0.000 2.715 61 V HA 0.208 4.176 4.120 -0.253 0.000 0.310 61 V C -1.380 174.395 176.094 -0.533 0.000 1.054 61 V CA -1.322 60.736 62.300 -0.404 0.000 0.928 61 V CB 3.413 34.772 31.823 -0.774 0.000 1.007 61 V HN -0.323 7.689 8.190 -0.297 0.000 0.437 62 D N 3.337 123.482 120.400 -0.424 0.000 2.349 62 D HA 0.234 4.253 4.640 -1.035 0.000 0.232 62 D C 0.716 176.838 176.300 -0.297 0.000 1.071 62 D CA -1.039 52.638 54.000 -0.539 0.000 0.832 62 D CB 1.407 42.020 40.800 -0.311 0.000 1.086 62 D HN 0.248 8.456 8.370 -0.270 0.000 0.504 63 V N 0.306 120.043 119.914 -0.295 0.000 3.478 63 V HA 0.297 4.435 4.120 0.030 0.000 0.323 63 V C -1.107 175.023 176.094 0.059 0.000 1.241 63 V CA 0.303 62.585 62.300 -0.030 0.000 1.274 63 V CB -0.791 31.081 31.823 0.082 0.000 1.115 63 V HN -0.329 7.549 8.190 -0.520 0.000 0.424 64 T N -6.207 108.338 114.554 -0.014 0.000 3.048 64 T HA 0.119 4.567 4.350 0.163 0.000 0.254 64 T C 0.735 175.458 174.700 0.039 0.000 0.942 64 T CA 0.465 62.609 62.100 0.073 0.000 0.931 64 T CB 0.991 69.899 68.868 0.065 0.000 1.220 64 T HN -0.412 7.720 8.240 -0.108 0.043 0.503 65 E N -0.237 119.959 120.200 -0.007 0.000 2.389 65 E HA 0.121 4.482 4.350 0.019 0.000 0.199 65 E C -0.083 176.521 176.600 0.006 0.000 0.978 65 E CA 0.973 57.375 56.400 0.003 0.000 0.912 65 E CB 0.974 30.670 29.700 -0.006 0.000 0.907 65 E HN -0.080 8.249 8.360 -0.051 0.000 0.494 66 Q N -0.174 119.624 119.800 -0.003 0.000 2.626 66 Q HA 0.520 4.872 4.340 0.020 0.000 0.239 66 Q C -1.669 174.352 176.000 0.034 0.000 1.101 66 Q CA -2.857 52.954 55.803 0.013 0.000 0.918 66 Q CB -0.152 28.586 28.738 -0.000 0.000 1.151 66 Q HN -0.745 7.511 8.270 -0.024 0.000 0.531 67 P HA 0.004 4.452 4.420 0.047 0.000 0.223 67 P C 0.824 178.140 177.300 0.026 0.000 1.151 67 P CA 1.373 64.493 63.100 0.034 0.000 0.787 67 P CB 0.352 32.066 31.700 0.023 0.000 0.788 68 G N -0.993 107.818 108.800 0.018 0.000 2.425 68 G HA2 -0.213 3.728 3.960 -0.030 0.000 0.213 68 G HA3 -0.213 3.941 3.960 -0.023 -0.207 0.213 68 G C 1.076 175.990 174.900 0.022 0.000 1.201 68 G CA 0.940 46.035 45.100 -0.008 0.000 0.799 68 G HN 0.136 8.403 8.290 0.022 0.036 0.534 69 L N 1.168 122.444 121.223 0.087 0.000 2.021 69 L HA -0.493 4.003 4.340 0.260 0.000 0.215 69 L C 1.883 178.951 176.870 0.330 0.000 1.074 69 L CA 2.916 57.896 54.840 0.233 0.000 0.760 69 L CB -0.139 42.040 42.059 0.200 0.000 0.889 69 L HN -0.002 8.269 8.230 0.070 0.000 0.433 70 S N -2.348 113.494 115.700 0.237 0.000 2.392 70 S HA -0.398 4.238 4.470 0.277 0.000 0.232 70 S C 2.388 177.035 174.600 0.077 0.000 1.041 70 S CA 3.722 62.034 58.200 0.188 0.000 1.026 70 S CB -0.835 62.437 63.200 0.120 0.000 0.845 70 S HN -0.509 7.902 8.310 0.170 0.000 0.465 71 G N -0.540 108.282 108.800 0.038 0.000 2.492 71 G HA2 -0.121 3.809 3.960 -0.049 0.000 0.214 71 G HA3 -0.121 3.801 3.960 -0.063 0.000 0.214 71 G C 0.887 175.715 174.900 -0.119 0.000 1.147 71 G CA 0.747 45.820 45.100 -0.045 0.000 0.809 71 G HN -0.159 8.030 8.290 0.046 0.129 0.533 72 R N -0.368 120.059 120.500 -0.122 0.000 2.211 72 R HA -0.256 3.725 4.340 -0.598 0.000 0.240 72 R C 1.065 177.028 176.300 -0.562 0.000 1.144 72 R CA 2.208 58.054 56.100 -0.424 0.000 0.992 72 R CB -0.006 30.062 30.300 -0.387 0.000 0.869 72 R HN -0.133 8.036 8.270 -0.019 0.090 0.462 73 F N -6.599 113.224 119.950 -0.212 0.000 2.784 73 F HA 0.144 4.507 4.527 -0.273 0.000 0.323 73 F C -0.936 174.679 175.800 -0.308 0.000 1.085 73 F CA -0.391 57.426 58.000 -0.305 0.000 1.196 73 F CB 2.024 40.748 39.000 -0.459 0.000 1.053 73 F HN -0.854 7.498 8.300 0.180 0.055 0.578 74 I N -2.788 117.730 120.570 -0.087 0.000 6.673 74 I HA -0.452 3.707 4.170 -0.077 -0.036 0.126 74 I C -1.119 174.933 176.117 -0.108 0.000 1.823 74 I CA 0.639 61.885 61.300 -0.091 0.000 2.064 74 I CB -2.653 35.299 38.000 -0.080 0.000 3.515 74 I HN -0.729 7.299 8.210 -0.061 0.146 0.178 75 I N 2.493 122.943 120.570 -0.200 0.000 2.452 75 I HA -0.075 3.980 4.170 -0.191 0.000 0.287 75 I C -0.038 176.022 176.117 -0.096 0.000 1.079 75 I CA -0.423 60.727 61.300 -0.250 0.000 1.387 75 I CB -1.094 36.544 38.000 -0.603 0.000 1.404 75 I HN -0.316 7.769 8.210 -0.209 0.000 0.522 76 N N 7.457 126.132 118.700 -0.042 0.000 2.564 76 N HA -0.057 4.682 4.740 -0.002 0.000 0.202 76 N C -0.754 174.770 175.510 0.024 0.000 1.052 76 N CA -0.013 53.034 53.050 -0.004 0.000 0.872 76 N CB -0.175 38.311 38.487 -0.001 0.000 1.303 76 N HN 0.533 8.892 8.380 -0.035 0.000 0.440 77 A N 0.497 123.333 122.820 0.027 0.000 2.312 77 A HA 0.291 4.646 4.320 0.059 0.000 0.326 77 A C -1.861 175.765 177.584 0.070 0.000 1.172 77 A CA -0.663 51.403 52.037 0.049 0.000 0.821 77 A CB 1.422 20.446 19.000 0.039 0.000 1.166 77 A HN -0.251 7.908 8.150 0.016 0.000 0.493 78 L N 1.009 122.292 121.223 0.100 0.000 2.424 78 L HA 0.342 4.824 4.340 0.114 -0.074 0.258 78 L C -1.625 175.312 176.870 0.112 0.000 0.995 78 L CA -2.433 52.479 54.840 0.120 0.000 0.821 78 L CB 3.018 45.172 42.059 0.159 0.000 1.383 78 L HN 0.228 8.520 8.230 0.103 0.000 0.410 79 P HA 0.439 5.108 4.420 0.119 -0.177 0.273 79 P C -1.138 176.230 177.300 0.113 0.000 1.250 79 P CA -0.741 62.421 63.100 0.104 0.000 0.793 79 P CB 1.099 32.845 31.700 0.076 0.000 1.011 80 T N -0.917 113.728 114.554 0.152 0.000 3.237 80 T HA 0.283 4.705 4.350 0.119 0.000 0.319 80 T C -1.819 173.033 174.700 0.252 0.000 1.037 80 T CA 0.147 62.351 62.100 0.173 0.000 1.048 80 T CB 2.822 71.792 68.868 0.169 0.000 1.081 80 T HN -0.281 8.060 8.240 0.168 0.000 0.455 81 I N 6.064 126.743 120.570 0.182 0.000 2.437 81 I HA 0.557 5.036 4.170 0.218 -0.178 0.298 81 I C -1.572 174.682 176.117 0.228 0.000 0.984 81 I CA -0.643 60.786 61.300 0.216 0.000 1.214 81 I CB 2.615 40.712 38.000 0.162 0.000 1.365 81 I HN 0.444 8.745 8.210 0.152 0.000 0.469 82 Y N 5.164 125.684 120.300 0.366 0.000 2.361 82 Y HA 0.240 5.078 4.550 0.481 0.000 0.337 82 Y C -1.798 174.434 175.900 0.553 0.000 0.965 82 Y CA -1.204 57.183 58.100 0.477 0.000 1.091 82 Y CB 3.564 42.313 38.460 0.481 0.000 1.182 82 Y HN 0.940 9.411 8.280 0.517 0.118 0.450 83 H N 6.358 125.794 119.070 0.610 0.000 2.640 83 H HA 0.364 5.178 4.556 0.430 0.000 0.297 83 H C -1.508 173.946 175.328 0.210 0.000 1.073 83 H CA -0.835 55.490 56.048 0.462 0.000 1.305 83 H CB 1.323 31.442 29.762 0.595 0.000 1.404 83 H HN 1.047 9.659 8.280 0.747 0.116 0.459 84 C N 9.372 128.442 119.300 -0.384 0.000 2.239 84 C HA 0.352 4.383 4.460 -1.004 -0.173 0.323 84 C C -1.904 172.643 174.990 -0.739 0.000 1.205 84 C CA -1.658 56.871 59.018 -0.814 0.000 1.584 84 C CB 0.904 28.065 27.740 -0.965 0.000 2.201 84 C HN 0.804 8.940 8.230 -0.158 0.000 0.475 85 K N 9.252 129.209 120.400 -0.738 0.000 2.464 85 K HA 0.174 4.311 4.320 -0.499 -0.117 0.252 85 K C -1.096 175.286 176.600 -0.363 0.000 1.000 85 K CA -1.094 54.844 56.287 -0.582 0.000 0.951 85 K CB 0.742 32.796 32.500 -0.743 0.000 1.183 85 K HN 0.815 8.560 8.250 -0.663 0.108 0.445 86 D N 7.076 127.322 120.400 -0.255 0.000 2.772 86 D HA -0.322 4.241 4.640 -0.128 0.000 0.233 86 D C -0.121 176.068 176.300 -0.184 0.000 1.143 86 D CA 1.404 55.303 54.000 -0.168 0.000 0.700 86 D CB -0.531 40.200 40.800 -0.116 0.000 1.076 86 D HN 0.738 8.855 8.370 -0.220 0.121 0.430 87 G N -5.201 103.421 108.800 -0.297 0.000 2.358 87 G HA2 -0.506 3.233 3.960 -0.369 0.000 0.224 87 G HA3 -0.506 3.359 3.960 -0.158 0.000 0.224 87 G C -0.414 174.302 174.900 -0.306 0.000 1.073 87 G CA -0.055 44.869 45.100 -0.292 0.000 0.635 87 G HN 0.100 8.150 8.290 -0.378 0.013 0.509 88 E N 3.776 123.841 120.200 -0.224 0.000 2.292 88 E HA -0.155 4.213 4.350 0.030 0.000 0.265 88 E C -1.246 175.263 176.600 -0.153 0.000 1.093 88 E CA 0.217 56.563 56.400 -0.090 0.000 0.922 88 E CB 0.019 29.703 29.700 -0.028 0.000 1.001 88 E HN -0.597 7.543 8.360 -0.212 0.093 0.444 89 F N 6.224 126.222 119.950 0.079 0.000 2.394 89 F HA 0.522 5.359 4.527 0.169 -0.209 0.340 89 F C -0.354 175.634 175.800 0.313 0.000 1.105 89 F CA 0.218 58.338 58.000 0.200 0.000 1.124 89 F CB 1.804 40.946 39.000 0.237 0.000 1.145 89 F HN 0.387 8.875 8.300 0.314 0.000 0.505 90 R N 1.591 122.450 120.500 0.598 0.000 2.502 90 R HA 0.374 4.979 4.340 0.441 0.000 0.298 90 R C -1.474 175.099 176.300 0.455 0.000 1.018 90 R CA -1.316 55.099 56.100 0.525 0.000 0.899 90 R CB 3.808 34.461 30.300 0.588 0.000 1.181 90 R HN 0.966 9.498 8.270 0.633 0.118 0.444 91 R N 6.692 127.315 120.500 0.205 0.000 2.570 91 R HA -0.165 3.881 4.340 -0.491 0.000 0.277 91 R C -0.839 175.488 176.300 0.046 0.000 1.039 91 R CA 1.079 57.102 56.100 -0.128 0.000 1.065 91 R CB 0.653 30.831 30.300 -0.203 0.000 0.964 91 R HN 0.558 8.970 8.270 0.236 0.000 0.428 92 Y N 6.965 127.169 120.300 -0.161 0.000 2.359 92 Y HA -0.154 4.174 4.550 -0.370 0.000 0.330 92 Y C -1.015 174.767 175.900 -0.198 0.000 1.143 92 Y CA 0.968 58.921 58.100 -0.246 0.000 1.318 92 Y CB 0.980 39.307 38.460 -0.221 0.000 1.234 92 Y HN -0.096 8.178 8.280 -0.011 0.000 0.522 93 Q N 6.588 125.925 119.800 -0.772 0.000 3.075 93 Q HA 0.202 4.312 4.340 -0.382 0.000 0.318 93 Q C -1.466 174.094 176.000 -0.734 0.000 0.907 93 Q CA -0.377 55.098 55.803 -0.547 0.000 0.882 93 Q CB 0.707 29.278 28.738 -0.278 0.000 1.386 93 Q HN 0.277 7.908 8.270 -1.064 0.000 0.408 94 G N 0.477 108.703 108.800 -0.957 0.000 2.727 94 G HA2 0.318 4.011 3.960 -0.445 0.000 0.289 94 G HA3 0.318 3.753 3.960 -0.874 0.000 0.289 94 G C -2.237 172.481 174.900 -0.305 0.000 1.418 94 G CA -1.159 43.543 45.100 -0.664 0.000 0.818 94 G HN -0.531 7.181 8.290 -0.965 0.000 0.486 95 P HA -0.030 4.345 4.420 -0.075 0.000 0.239 95 P C -1.220 176.040 177.300 -0.068 0.000 1.184 95 P CA 0.071 63.112 63.100 -0.098 0.000 0.760 95 P CB 0.490 32.139 31.700 -0.086 0.000 0.884 96 R N -4.354 116.093 120.500 -0.089 0.000 3.261 96 R HA -0.272 3.742 4.340 -0.544 0.000 0.257 96 R C -1.290 174.843 176.300 -0.278 0.000 1.014 96 R CA 0.484 56.462 56.100 -0.203 0.000 0.681 96 R CB -1.866 28.504 30.300 0.117 0.000 1.155 96 R HN 0.099 8.238 8.270 -0.065 0.092 0.424 97 T N -6.357 107.945 114.554 -0.420 0.000 2.856 97 T HA 0.271 4.649 4.350 0.046 0.000 0.283 97 T C 0.408 175.102 174.700 -0.010 0.000 1.008 97 T CA -2.399 59.635 62.100 -0.112 0.000 0.997 97 T CB 3.723 72.566 68.868 -0.041 0.000 0.992 97 T HN -0.544 7.384 8.240 -0.520 0.000 0.454 98 K N 5.507 126.093 120.400 0.309 0.000 2.066 98 K HA -0.592 4.230 4.320 0.836 0.000 0.221 98 K C 1.406 178.239 176.600 0.388 0.000 1.056 98 K CA 4.712 61.311 56.287 0.520 0.000 0.950 98 K CB -0.040 32.699 32.500 0.398 0.000 0.726 98 K HN 0.652 9.071 8.250 0.281 0.000 0.456 99 K N -3.451 117.049 120.400 0.167 0.000 1.977 99 K HA -0.368 3.955 4.320 0.004 0.000 0.218 99 K C 1.806 178.421 176.600 0.025 0.000 1.051 99 K CA 3.412 59.728 56.287 0.048 0.000 0.953 99 K CB -0.427 32.080 32.500 0.012 0.000 0.727 99 K HN -0.169 8.168 8.250 0.144 0.000 0.445 100 D N -0.684 119.710 120.400 -0.010 0.000 2.204 100 D HA -0.382 4.258 4.640 -0.001 0.000 0.189 100 D C 2.364 178.723 176.300 0.098 0.000 1.006 100 D CA 3.969 57.959 54.000 -0.016 0.000 0.855 100 D CB -0.252 40.484 40.800 -0.108 0.000 0.946 100 D HN -0.795 7.559 8.370 -0.026 0.000 0.448 101 F N -1.827 118.210 119.950 0.146 0.000 2.039 101 F HA -0.484 4.089 4.527 0.077 0.000 0.296 101 F C 2.361 178.244 175.800 0.138 0.000 1.119 101 F CA 3.086 61.133 58.000 0.079 0.000 1.211 101 F CB -0.625 38.262 39.000 -0.189 0.000 0.956 101 F HN -0.320 7.863 8.300 -0.196 0.000 0.496 102 I N -2.546 118.056 120.570 0.054 0.000 2.151 102 I HA -0.728 2.668 4.170 -1.290 0.000 0.236 102 I C 1.718 177.755 176.117 -0.134 0.000 1.000 102 I CA 4.708 65.650 61.300 -0.597 0.000 1.285 102 I CB -0.624 36.904 38.000 -0.787 0.000 0.994 102 I HN -0.614 7.709 8.210 0.189 0.000 0.396 103 N N -0.455 118.216 118.700 -0.049 0.000 2.027 103 N HA -0.418 4.301 4.740 -0.035 0.000 0.200 103 N C 2.607 178.197 175.510 0.132 0.000 1.042 103 N CA 2.728 55.791 53.050 0.021 0.000 0.871 103 N CB -0.622 37.883 38.487 0.031 0.000 1.063 103 N HN -0.725 7.610 8.380 -0.075 0.000 0.438 104 F N 0.438 120.450 119.950 0.104 0.000 2.204 104 F HA -0.350 4.265 4.527 0.146 0.000 0.301 104 F C 0.509 176.442 175.800 0.221 0.000 1.058 104 F CA 2.920 61.035 58.000 0.193 0.000 1.313 104 F CB -0.066 39.158 39.000 0.374 0.000 1.051 104 F HN -0.397 8.129 8.300 0.376 0.000 0.505 105 I N -3.151 117.488 120.570 0.116 0.000 2.726 105 I HA -0.214 3.951 4.170 -0.007 0.000 0.243 105 I C 2.449 178.624 176.117 0.096 0.000 1.082 105 I CA 0.688 62.044 61.300 0.093 0.000 1.447 105 I CB -0.726 37.434 38.000 0.267 0.000 1.250 105 I HN 0.055 8.195 8.210 0.205 0.194 0.453 106 S N 1.812 117.539 115.700 0.045 0.000 2.359 106 S HA -0.256 4.236 4.470 0.037 0.000 0.224 106 S C 1.079 175.675 174.600 -0.008 0.000 1.035 106 S CA 3.782 61.987 58.200 0.009 0.000 1.018 106 S CB 0.191 63.358 63.200 -0.056 0.000 0.876 106 S HN 0.387 8.605 8.310 0.019 0.103 0.448 107 D N -1.289 119.093 120.400 -0.030 0.000 2.338 107 D HA 0.069 4.666 4.640 -0.071 0.000 0.239 107 D C -1.654 174.552 176.300 -0.156 0.000 1.095 107 D CA 0.705 54.663 54.000 -0.070 0.000 0.888 107 D CB -0.124 40.644 40.800 -0.053 0.000 0.899 107 D HN -0.245 7.997 8.370 -0.018 0.117 0.525 108 K N -3.454 116.862 120.400 -0.140 0.000 2.945 108 K HA -0.497 3.832 4.320 -0.071 -0.052 0.248 108 K C 0.602 176.665 176.600 -0.895 0.000 0.911 108 K CA 1.167 57.173 56.287 -0.468 0.000 0.672 108 K CB -2.556 29.678 32.500 -0.444 0.000 1.291 108 K HN -0.327 7.668 8.250 -0.016 0.245 0.483 109 E N -1.683 118.307 120.200 -0.351 0.000 2.284 109 E HA -0.388 3.835 4.350 -0.213 0.000 0.200 109 E C 1.924 178.438 176.600 -0.144 0.000 1.008 109 E CA 3.034 59.333 56.400 -0.168 0.000 0.829 109 E CB -0.807 28.961 29.700 0.113 0.000 0.744 109 E HN -0.225 7.993 8.360 -0.171 0.039 0.491 110 W N -3.039 118.182 121.300 -0.132 0.000 2.341 110 W HA -0.388 4.468 4.660 0.326 0.000 0.283 110 W C 1.196 177.750 176.519 0.059 0.000 1.215 110 W CA 1.207 58.528 57.345 -0.041 0.000 1.211 110 W CB -1.909 27.238 29.460 -0.521 0.000 1.131 110 W HN -0.624 7.235 8.180 -0.447 0.053 0.552 111 K N -0.353 119.647 120.400 -0.666 0.000 2.103 111 K HA -0.345 3.853 4.320 -0.204 0.000 0.207 111 K C 1.742 178.274 176.600 -0.113 0.000 1.048 111 K CA 2.966 58.956 56.287 -0.495 0.000 0.930 111 K CB -0.269 31.741 32.500 -0.815 0.000 0.716 111 K HN 0.081 7.324 8.250 -1.436 0.145 0.444 112 S N -2.749 112.891 115.700 -0.099 0.000 2.763 112 S HA -0.041 4.419 4.470 -0.018 0.000 0.237 112 S C -0.670 173.968 174.600 0.063 0.000 0.966 112 S CA 0.330 58.520 58.200 -0.017 0.000 1.017 112 S CB 0.056 63.233 63.200 -0.040 0.000 0.780 112 S HN -0.328 7.751 8.310 -0.171 0.128 0.476 113 I N 0.969 121.624 120.570 0.141 0.000 2.498 113 I HA 0.059 4.307 4.170 0.130 0.000 0.290 113 I C -1.705 174.536 176.117 0.207 0.000 1.032 113 I CA -1.075 60.338 61.300 0.188 0.000 1.073 113 I CB 3.503 41.679 38.000 0.293 0.000 1.251 113 I HN -0.431 7.676 8.210 0.158 0.198 0.426 114 E N 8.147 128.444 120.200 0.162 0.000 2.265 114 E HA 0.117 4.564 4.350 0.162 0.000 0.272 114 E C -1.361 175.362 176.600 0.206 0.000 1.067 114 E CA -1.401 55.096 56.400 0.162 0.000 0.900 114 E CB -0.051 29.721 29.700 0.120 0.000 1.017 114 E HN 0.460 8.897 8.360 0.129 0.000 0.431 115 P HA 0.223 4.948 4.420 0.326 -0.110 0.288 115 P C -0.943 176.508 177.300 0.252 0.000 1.291 115 P CA -0.604 62.660 63.100 0.274 0.000 0.766 115 P CB 0.998 32.852 31.700 0.257 0.000 1.242 116 V N -3.104 116.984 119.914 0.290 0.000 2.735 116 V HA 0.423 4.668 4.120 0.207 0.000 0.310 116 V C -0.669 175.557 176.094 0.220 0.000 1.061 116 V CA -1.864 60.587 62.300 0.252 0.000 0.913 116 V CB 1.808 33.810 31.823 0.298 0.000 1.005 116 V HN 0.031 8.423 8.190 0.336 0.000 0.428 117 S N 3.406 119.208 115.700 0.170 0.000 2.384 117 S HA 0.295 4.874 4.470 0.182 0.000 0.227 117 S C -0.241 174.438 174.600 0.130 0.000 1.257 117 S CA -0.198 58.097 58.200 0.159 0.000 1.249 117 S CB -0.611 62.675 63.200 0.143 0.000 1.018 117 S HN 0.111 8.512 8.310 0.153 0.000 0.478 118 S N 0.779 116.531 115.700 0.085 0.000 2.751 118 S HA 0.049 4.531 4.470 0.021 0.000 0.247 118 S C -1.225 173.198 174.600 -0.295 0.000 1.103 118 S CA 0.028 58.200 58.200 -0.047 0.000 1.090 118 S CB 0.333 63.502 63.200 -0.052 0.000 0.928 118 S HN -0.000 8.378 8.310 0.113 0.000 0.502 119 W N 3.071 124.148 121.300 -0.372 0.000 2.393 119 W HA 0.184 4.354 4.660 -0.817 0.000 0.315 119 W C -2.079 174.252 176.519 -0.314 0.000 1.009 119 W CA -0.393 56.650 57.345 -0.502 0.000 1.313 119 W CB 0.610 29.907 29.460 -0.271 0.000 1.269 119 W HN -0.425 7.824 8.180 0.115 0.000 0.420 120 F N 3.863 123.624 119.950 -0.316 0.000 2.790 120 F HA 0.288 4.817 4.527 0.002 0.000 0.371 120 F C -1.554 174.057 175.800 -0.316 0.000 1.293 120 F CA -2.011 55.883 58.000 -0.177 0.000 1.205 120 F CB -0.434 38.494 39.000 -0.119 0.000 1.047 120 F HN -0.216 7.045 8.300 -1.731 0.000 0.510 121 S N 1.731 117.130 115.700 -0.502 0.000 2.499 121 S HA 0.043 4.323 4.470 -0.317 0.000 0.275 121 S C 0.031 174.642 174.600 0.019 0.000 1.257 121 S CA -0.379 57.555 58.200 -0.443 0.000 1.050 121 S CB 0.389 62.932 63.200 -1.095 0.000 0.937 121 S HN -0.497 7.204 8.310 -1.014 0.000 0.490 122 G N 6.402 115.238 108.800 0.060 0.000 1.674 122 G HA2 -0.177 3.923 3.960 0.234 0.000 0.192 122 G HA3 -0.177 3.939 3.960 0.259 0.000 0.192 122 G C -2.575 172.390 174.900 0.108 0.000 1.551 122 G CA -0.044 45.165 45.100 0.183 0.000 1.320 122 G HN 0.013 8.288 8.290 -0.025 0.000 0.432 123 P HA 0.178 4.632 4.420 0.058 0.000 0.259 123 P C -1.475 175.844 177.300 0.032 0.000 1.635 123 P CA -0.182 62.958 63.100 0.066 0.000 1.199 123 P CB -0.883 30.861 31.700 0.073 0.000 1.850 124 S N 2.872 118.579 115.700 0.012 0.000 2.545 124 S HA 0.118 4.562 4.470 -0.043 0.000 0.275 124 S C 1.185 175.767 174.600 -0.030 0.000 1.299 124 S CA -0.407 57.778 58.200 -0.024 0.000 1.048 124 S CB 1.095 64.276 63.200 -0.031 0.000 0.938 124 S HN -0.265 8.037 8.310 0.022 0.021 0.496 125 S N 6.617 122.285 115.700 -0.054 0.000 2.596 125 S HA 0.197 4.649 4.470 -0.030 0.000 0.248 125 S C -0.284 174.286 174.600 -0.050 0.000 1.162 125 S CA 0.118 58.290 58.200 -0.047 0.000 1.185 125 S CB -0.194 62.972 63.200 -0.056 0.000 0.833 125 S HN 0.430 8.691 8.310 -0.080 0.000 0.472 126 G N 0.000 108.774 108.800 -0.044 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 126 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 126 G HN 0.000 8.171 8.290 -0.039 0.096 0.925