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 2kbx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIFTQCRE GNAVAVRLWL DNTENDLNQG DDHGFSPLHW ACREGRSAVV DATA SEQUENCE EMLIMRGARI NVMNRGDDTP LHLAASHGHR DIVQKLLQYK ADINAVNEHG DATA SEQUENCE NVPLHYACFW GQDQVAEDLV ANGALVSICN KYGEMPVDKA KAPLRELLRE DATA SEQUENCE RAEKMGQNLN RIPYKDTFWK 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 M HA 0.000 4.448 4.480 -0.053 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 D N 4.652 125.030 120.400 -0.038 0.000 2.663 2 D HA 0.119 4.780 4.640 0.036 0.000 0.243 2 D C 0.174 176.450 176.300 -0.041 0.000 1.218 2 D CA -0.367 53.644 54.000 0.020 0.000 0.846 2 D CB -1.416 39.417 40.800 0.055 0.000 1.014 2 D HN 0.529 8.869 8.370 -0.050 0.000 0.476 3 D N -0.284 120.043 120.400 -0.121 0.000 3.608 3 D HA -0.550 3.979 4.640 -0.185 0.000 0.152 3 D C 1.067 177.130 176.300 -0.394 0.000 0.971 3 D CA 2.933 56.790 54.000 -0.239 0.000 1.072 3 D CB -0.916 39.719 40.800 -0.275 0.000 0.507 3 D HN -0.398 7.794 8.370 -0.086 0.126 0.520 4 I N 1.313 121.470 120.570 -0.690 0.000 2.226 4 I HA -0.512 3.303 4.170 -0.592 0.000 0.245 4 I C 1.615 177.214 176.117 -0.862 0.000 1.100 4 I CA 4.002 64.777 61.300 -0.876 0.000 1.374 4 I CB -0.127 37.099 38.000 -1.290 0.000 1.057 4 I HN -0.149 7.610 8.210 -0.751 0.000 0.413 5 F N -3.281 116.358 119.950 -0.519 0.000 2.095 5 F HA -0.387 3.862 4.527 -0.464 0.000 0.298 5 F C 2.150 177.773 175.800 -0.296 0.000 1.104 5 F CA 3.338 61.083 58.000 -0.425 0.000 1.232 5 F CB -1.590 37.184 39.000 -0.376 0.000 0.987 5 F HN -0.329 6.922 8.300 -1.749 0.000 0.475 6 T N 0.450 114.947 114.554 -0.094 0.000 2.770 6 T HA -0.336 3.963 4.350 -0.086 0.000 0.263 6 T C 1.594 176.228 174.700 -0.110 0.000 1.039 6 T CA 4.276 66.318 62.100 -0.095 0.000 1.142 6 T CB -0.008 68.811 68.868 -0.081 0.000 0.868 6 T HN -0.723 7.326 8.240 -0.102 0.130 0.435 7 Q N -0.104 119.602 119.800 -0.156 0.000 2.124 7 Q HA -0.223 4.061 4.340 -0.094 0.000 0.202 7 Q C 3.303 179.234 176.000 -0.114 0.000 0.977 7 Q CA 2.757 58.480 55.803 -0.134 0.000 0.850 7 Q CB -0.571 28.066 28.738 -0.167 0.000 0.901 7 Q HN 0.252 8.292 8.270 -0.202 0.109 0.429 8 C N -0.029 119.177 119.300 -0.157 0.000 2.413 8 C HA -0.363 4.069 4.460 -0.047 0.000 0.277 8 C C 1.472 176.460 174.990 -0.004 0.000 1.228 8 C CA 4.964 63.939 59.018 -0.072 0.000 1.731 8 C CB 0.063 27.758 27.740 -0.075 0.000 2.042 8 C HN 0.785 8.735 8.230 -0.240 0.136 0.468 9 R N -2.889 117.606 120.500 -0.010 0.000 2.339 9 R HA -0.150 4.283 4.340 0.041 -0.068 0.199 9 R C 0.409 176.713 176.300 0.007 0.000 1.018 9 R CA 1.219 57.328 56.100 0.014 0.000 1.036 9 R CB -1.263 29.040 30.300 0.004 0.000 0.899 9 R HN -0.759 7.488 8.270 -0.038 0.000 0.473 10 E N -0.123 120.071 120.200 -0.011 0.000 2.510 10 E HA -0.171 4.175 4.350 -0.007 0.000 0.202 10 E C 0.699 177.304 176.600 0.008 0.000 1.072 10 E CA 0.562 56.957 56.400 -0.008 0.000 0.883 10 E CB -0.034 29.651 29.700 -0.024 0.000 0.818 10 E HN -0.447 7.660 8.360 -0.026 0.237 0.548 11 G N -1.756 107.056 108.800 0.020 0.000 2.175 11 G HA2 -0.388 3.597 3.960 0.041 0.000 0.244 11 G HA3 -0.388 3.590 3.960 0.030 0.000 0.244 11 G C -0.293 174.624 174.900 0.028 0.000 0.982 11 G CA 0.163 45.282 45.100 0.031 0.000 0.641 11 G HN -0.367 7.825 8.290 0.022 0.111 0.527 12 N N -0.111 118.601 118.700 0.020 0.000 3.193 12 N HA -0.009 4.742 4.740 0.019 0.000 0.312 12 N C 0.188 175.721 175.510 0.037 0.000 1.261 12 N CA -1.941 51.120 53.050 0.020 0.000 1.208 12 N CB -1.391 37.099 38.487 0.004 0.000 1.471 12 N HN -0.171 8.132 8.380 0.012 0.083 0.548 13 A N 1.051 123.897 122.820 0.044 0.000 2.159 13 A HA -0.379 3.984 4.320 0.072 0.000 0.222 13 A C 0.938 178.559 177.584 0.062 0.000 1.163 13 A CA 3.117 55.188 52.037 0.057 0.000 0.664 13 A CB -0.359 18.669 19.000 0.046 0.000 0.803 13 A HN 0.632 8.717 8.150 0.038 0.087 0.470 14 V N -4.761 115.182 119.914 0.050 0.000 2.649 14 V HA -0.144 4.005 4.120 0.049 0.000 0.248 14 V C 1.178 177.313 176.094 0.070 0.000 1.054 14 V CA 2.200 64.529 62.300 0.050 0.000 1.073 14 V CB -0.996 30.846 31.823 0.032 0.000 0.699 14 V HN -0.557 7.555 8.190 0.040 0.102 0.463 15 A N 0.774 123.633 122.820 0.064 0.000 1.968 15 A HA -0.176 4.182 4.320 0.063 0.000 0.217 15 A C 1.743 179.436 177.584 0.181 0.000 1.169 15 A CA 3.116 55.195 52.037 0.069 0.000 0.638 15 A CB -0.744 18.255 19.000 -0.002 0.000 0.812 15 A HN 0.668 8.708 8.150 0.048 0.138 0.446 16 V N -1.464 118.581 119.914 0.217 0.000 2.453 16 V HA -0.298 4.253 4.120 0.717 0.000 0.247 16 V C 1.204 177.520 176.094 0.370 0.000 1.048 16 V CA 2.427 65.004 62.300 0.462 0.000 1.049 16 V CB 0.143 32.167 31.823 0.336 0.000 0.672 16 V HN -0.729 7.547 8.190 0.144 0.000 0.457 17 R N -1.274 119.333 120.500 0.177 0.000 2.092 17 R HA -0.293 4.054 4.340 0.010 0.000 0.231 17 R C 2.229 178.571 176.300 0.070 0.000 1.119 17 R CA 1.983 58.124 56.100 0.068 0.000 0.970 17 R CB -0.574 29.754 30.300 0.047 0.000 0.864 17 R HN -0.722 7.639 8.270 0.151 0.000 0.440 18 L N -0.247 121.061 121.223 0.141 0.000 1.971 18 L HA -0.225 4.269 4.340 0.074 -0.110 0.215 18 L C 2.802 179.776 176.870 0.173 0.000 1.072 18 L CA 3.117 58.035 54.840 0.130 0.000 0.758 18 L CB -0.072 42.062 42.059 0.124 0.000 0.889 18 L HN -0.196 8.041 8.230 0.158 0.087 0.433 19 W N -4.054 117.231 121.300 -0.025 0.000 2.584 19 W HA -0.122 4.522 4.660 -0.027 0.000 0.264 19 W C 0.592 177.111 176.519 -0.000 0.000 1.264 19 W CA -0.195 57.135 57.345 -0.026 0.000 1.306 19 W CB -1.297 28.127 29.460 -0.060 0.000 1.110 19 W HN -0.577 8.025 8.180 0.702 0.000 0.606 20 L N -0.201 120.629 121.223 -0.656 0.000 2.362 20 L HA -0.193 3.559 4.340 -0.980 0.000 0.219 20 L C 0.585 177.278 176.870 -0.295 0.000 1.134 20 L CA 1.925 56.365 54.840 -0.665 0.000 0.807 20 L CB -0.037 41.749 42.059 -0.456 0.000 0.927 20 L HN -0.691 7.188 8.230 -0.395 0.115 0.447 21 D N -1.387 118.920 120.400 -0.155 0.000 3.008 21 D HA -0.116 4.471 4.640 -0.088 0.000 0.242 21 D C -0.857 175.407 176.300 -0.060 0.000 1.222 21 D CA -1.536 52.415 54.000 -0.081 0.000 0.883 21 D CB -2.251 38.528 40.800 -0.035 0.000 1.110 21 D HN -0.546 7.710 8.370 -0.117 0.044 0.455 22 N N 0.403 119.051 118.700 -0.087 0.000 2.423 22 N HA -0.145 4.588 4.740 -0.011 0.000 0.275 22 N C 1.184 176.677 175.510 -0.028 0.000 1.283 22 N CA 0.283 53.308 53.050 -0.042 0.000 0.932 22 N CB 0.432 38.888 38.487 -0.053 0.000 1.185 22 N HN -0.407 7.781 8.380 -0.148 0.103 0.483 23 T N 3.241 117.788 114.554 -0.012 0.000 3.155 23 T HA -0.120 4.221 4.350 -0.014 0.000 0.264 23 T C -0.113 174.584 174.700 -0.005 0.000 1.160 23 T CA 2.774 64.869 62.100 -0.009 0.000 1.075 23 T CB -0.465 68.402 68.868 -0.002 0.000 0.921 23 T HN 0.177 8.415 8.240 -0.003 0.000 0.533 24 E N -1.459 118.739 120.200 -0.002 0.000 2.490 24 E HA 0.104 4.455 4.350 0.002 0.000 0.209 24 E C -1.301 175.298 176.600 -0.001 0.000 0.971 24 E CA -0.822 55.579 56.400 0.003 0.000 0.988 24 E CB -0.251 29.457 29.700 0.013 0.000 1.029 24 E HN -0.557 7.699 8.360 -0.003 0.103 0.496 25 N N -0.009 118.684 118.700 -0.012 0.000 2.573 25 N HA -0.431 4.286 4.740 -0.039 0.000 0.280 25 N C -1.708 173.800 175.510 -0.004 0.000 1.187 25 N CA 1.061 54.099 53.050 -0.020 0.000 0.717 25 N CB -0.964 37.512 38.487 -0.018 0.000 0.899 25 N HN -0.030 8.197 8.380 -0.018 0.143 0.546 26 D N -1.408 118.995 120.400 0.005 0.000 2.001 26 D HA -0.029 4.628 4.640 0.028 0.000 0.337 26 D C 0.599 176.936 176.300 0.061 0.000 1.148 26 D CA 0.511 54.531 54.000 0.033 0.000 1.057 26 D CB 0.864 41.690 40.800 0.043 0.000 1.884 26 D HN 0.043 8.409 8.370 -0.006 0.000 0.529 27 L N -0.482 120.786 121.223 0.075 0.000 2.556 27 L HA -0.185 4.313 4.340 0.264 0.000 0.230 27 L C 1.176 178.103 176.870 0.095 0.000 1.163 27 L CA 1.824 56.767 54.840 0.171 0.000 0.819 27 L CB -0.918 41.261 42.059 0.201 0.000 0.939 27 L HN -0.217 8.045 8.230 0.054 0.000 0.452 28 N N -1.463 117.231 118.700 -0.010 0.000 2.482 28 N HA -0.077 4.591 4.740 -0.121 0.000 0.220 28 N C -1.230 174.323 175.510 0.073 0.000 1.255 28 N CA 0.276 53.305 53.050 -0.035 0.000 0.850 28 N CB -1.280 37.173 38.487 -0.056 0.000 1.127 28 N HN 0.083 8.334 8.380 -0.009 0.124 0.475 29 Q N -1.050 118.841 119.800 0.151 0.000 2.293 29 Q HA 0.061 4.463 4.340 0.103 0.000 0.251 29 Q C -0.567 175.540 176.000 0.179 0.000 0.930 29 Q CA -0.029 55.863 55.803 0.147 0.000 0.893 29 Q CB 1.033 29.862 28.738 0.152 0.000 1.215 29 Q HN -0.535 7.693 8.270 0.204 0.164 0.425 30 G N 2.701 111.587 108.800 0.142 0.000 3.048 30 G HA2 0.010 4.120 3.960 0.259 0.000 0.151 30 G HA3 0.010 4.107 3.960 0.171 -0.035 0.151 30 G C -1.679 173.308 174.900 0.145 0.000 1.803 30 G CA -0.277 44.935 45.100 0.188 0.000 1.047 30 G HN 0.272 8.625 8.290 0.105 0.000 0.513 31 D N -2.381 118.107 120.400 0.146 0.000 2.531 31 D HA 0.198 4.826 4.640 -0.020 0.000 0.244 31 D C 0.374 176.606 176.300 -0.112 0.000 1.090 31 D CA -1.678 52.358 54.000 0.060 0.000 0.989 31 D CB 2.711 43.715 40.800 0.342 0.000 1.433 31 D HN -0.406 8.124 8.370 0.152 -0.069 0.492 32 D N 1.092 121.322 120.400 -0.283 0.000 2.158 32 D HA -0.253 4.270 4.640 -0.196 0.000 0.197 32 D C 0.172 176.241 176.300 -0.386 0.000 0.995 32 D CA 2.925 56.715 54.000 -0.349 0.000 0.846 32 D CB -0.505 40.037 40.800 -0.430 0.000 0.941 32 D HN 0.664 8.862 8.370 -0.287 0.000 0.456 33 H N -1.841 117.149 119.070 -0.134 0.000 2.547 33 H HA 0.033 4.425 4.556 -0.272 0.000 0.266 33 H C 0.362 175.374 175.328 -0.526 0.000 0.988 33 H CA -0.369 55.444 56.048 -0.392 0.000 1.147 33 H CB -0.203 29.158 29.762 -0.667 0.000 1.365 33 H HN -0.625 7.072 8.280 -0.944 0.016 0.589 34 G N -1.838 106.807 108.800 -0.258 0.000 2.157 34 G HA2 -0.406 3.535 3.960 -0.072 0.000 0.248 34 G HA3 -0.406 3.442 3.960 -0.186 0.000 0.248 34 G C -0.293 174.533 174.900 -0.123 0.000 0.979 34 G CA -0.006 44.994 45.100 -0.167 0.000 0.650 34 G HN 0.106 8.028 8.290 -0.197 0.250 0.529 35 F N 0.147 120.138 119.950 0.068 0.000 2.578 35 F HA -0.065 4.512 4.527 -0.218 -0.181 0.376 35 F C 0.272 176.170 175.800 0.163 0.000 1.085 35 F CA -0.117 57.882 58.000 -0.002 0.000 1.260 35 F CB -0.377 38.673 39.000 0.083 0.000 1.095 35 F HN -0.473 7.663 8.300 -0.193 0.048 0.573 36 S N 3.351 119.309 115.700 0.430 0.000 2.646 36 S HA 0.406 5.045 4.470 0.282 0.000 0.276 36 S C -0.398 174.425 174.600 0.371 0.000 1.222 36 S CA -2.137 56.266 58.200 0.339 0.000 1.014 36 S CB 1.446 64.795 63.200 0.248 0.000 0.991 36 S HN -0.356 8.315 8.310 0.601 0.000 0.533 37 P HA -0.125 4.623 4.420 0.547 0.000 0.215 37 P C 1.272 178.729 177.300 0.262 0.000 1.153 37 P CA 2.447 65.771 63.100 0.375 0.000 0.853 37 P CB -0.188 31.670 31.700 0.263 0.000 0.788 38 L N -2.888 118.405 121.223 0.118 0.000 2.042 38 L HA -0.357 3.995 4.340 0.021 0.000 0.210 38 L C 1.840 178.696 176.870 -0.022 0.000 1.076 38 L CA 3.067 57.909 54.840 0.003 0.000 0.749 38 L CB -0.879 41.123 42.059 -0.096 0.000 0.893 38 L HN -0.052 8.234 8.230 0.099 0.004 0.432 39 H N -0.406 118.658 119.070 -0.011 0.000 2.253 39 H HA -0.435 4.043 4.556 -0.130 0.000 0.296 39 H C 1.979 177.208 175.328 -0.166 0.000 1.074 39 H CA 4.735 60.694 56.048 -0.147 0.000 1.263 39 H CB -0.041 29.569 29.762 -0.254 0.000 1.363 39 H HN -0.065 8.141 8.280 0.043 0.099 0.489 40 W N -2.196 119.190 121.300 0.144 0.000 2.318 40 W HA -0.512 4.133 4.660 -0.026 0.000 0.313 40 W C 1.885 178.414 176.519 0.016 0.000 1.221 40 W CA 3.550 60.915 57.345 0.033 0.000 1.266 40 W CB -0.432 29.054 29.460 0.045 0.000 1.150 40 W HN -0.566 7.643 8.180 0.048 0.000 0.496 41 A N -1.907 121.073 122.820 0.268 0.000 1.908 41 A HA -0.410 3.993 4.320 0.137 0.000 0.218 41 A C 1.561 179.144 177.584 -0.001 0.000 1.181 41 A CA 2.887 54.999 52.037 0.126 0.000 0.627 41 A CB -1.052 18.011 19.000 0.106 0.000 0.818 41 A HN 0.504 8.846 8.150 0.320 0.000 0.445 42 C N -1.775 117.504 119.300 -0.035 0.000 2.398 42 C HA -0.388 3.981 4.460 -0.151 0.000 0.276 42 C C 1.976 176.844 174.990 -0.205 0.000 1.222 42 C CA 4.099 63.041 59.018 -0.127 0.000 1.746 42 C CB 0.033 27.704 27.740 -0.117 0.000 2.039 42 C HN 0.428 8.461 8.230 -0.002 0.196 0.470 43 R N -2.206 118.227 120.500 -0.113 0.000 2.200 43 R HA -0.088 4.182 4.340 -0.115 0.000 0.208 43 R C 1.358 177.599 176.300 -0.098 0.000 1.033 43 R CA 1.779 57.835 56.100 -0.073 0.000 1.000 43 R CB -0.472 29.843 30.300 0.026 0.000 0.906 43 R HN -0.800 7.445 8.270 -0.041 0.000 0.462 44 E N -1.022 119.134 120.200 -0.073 0.000 2.012 44 E HA -0.253 4.136 4.350 0.065 0.000 0.197 44 E C 1.097 177.582 176.600 -0.190 0.000 1.007 44 E CA 2.193 58.578 56.400 -0.026 0.000 0.816 44 E CB 0.333 30.052 29.700 0.032 0.000 0.762 44 E HN -0.349 7.852 8.360 -0.023 0.144 0.451 45 G N -4.012 104.568 108.800 -0.365 0.000 2.227 45 G HA2 -0.270 3.231 3.960 -0.765 0.000 0.168 45 G HA3 -0.270 3.450 3.960 -0.399 0.000 0.168 45 G C -0.157 174.775 174.900 0.054 0.000 1.006 45 G CA -0.319 44.531 45.100 -0.417 0.000 0.684 45 G HN -0.466 7.660 8.290 -0.272 0.000 0.489 46 R N 2.296 122.804 120.500 0.013 0.000 4.164 46 R HA 0.098 4.481 4.340 0.071 0.000 0.195 46 R C 0.206 176.520 176.300 0.023 0.000 1.712 46 R CA -1.019 55.109 56.100 0.046 0.000 1.457 46 R CB -1.753 28.576 30.300 0.048 0.000 1.387 46 R HN 0.023 8.277 8.270 -0.027 0.000 0.785 47 S N 3.070 118.786 115.700 0.028 0.000 2.399 47 S HA -0.435 4.016 4.470 -0.032 0.000 0.235 47 S C 0.828 175.423 174.600 -0.008 0.000 1.063 47 S CA 3.727 61.924 58.200 -0.006 0.000 1.070 47 S CB -0.284 62.914 63.200 -0.004 0.000 0.904 47 S HN 0.096 8.388 8.310 0.073 0.062 0.456 48 A N 1.437 124.261 122.820 0.007 0.000 1.873 48 A HA -0.295 4.029 4.320 0.006 0.000 0.211 48 A C 1.747 179.338 177.584 0.010 0.000 1.218 48 A CA 2.852 54.895 52.037 0.009 0.000 0.659 48 A CB -0.891 18.119 19.000 0.017 0.000 0.853 48 A HN 0.368 8.511 8.150 0.014 0.016 0.466 49 V N -2.750 117.177 119.914 0.022 0.000 2.313 49 V HA -0.454 3.679 4.120 0.023 0.000 0.253 49 V C 1.559 177.661 176.094 0.014 0.000 1.070 49 V CA 2.939 65.256 62.300 0.028 0.000 1.057 49 V CB -1.354 30.504 31.823 0.057 0.000 0.653 49 V HN -0.479 7.728 8.190 0.029 0.000 0.450 50 V N 0.944 120.860 119.914 0.005 0.000 2.379 50 V HA -0.398 3.720 4.120 -0.005 0.000 0.245 50 V C 1.355 177.427 176.094 -0.035 0.000 1.044 50 V CA 3.158 65.448 62.300 -0.017 0.000 1.036 50 V CB -0.759 31.041 31.823 -0.039 0.000 0.664 50 V HN -0.485 7.702 8.190 0.006 0.007 0.453 51 E N 0.385 120.563 120.200 -0.037 0.000 2.070 51 E HA -0.436 3.868 4.350 -0.078 0.000 0.197 51 E C 2.596 179.200 176.600 0.006 0.000 1.004 51 E CA 3.506 59.886 56.400 -0.034 0.000 0.805 51 E CB -0.136 29.555 29.700 -0.016 0.000 0.744 51 E HN 0.128 8.289 8.360 -0.030 0.180 0.451 52 M N -2.136 117.468 119.600 0.007 0.000 2.117 52 M HA -0.306 4.187 4.480 0.022 0.000 0.262 52 M C 2.501 178.802 176.300 0.002 0.000 1.065 52 M CA 2.436 57.742 55.300 0.010 0.000 1.114 52 M CB -0.794 31.806 32.600 0.001 0.000 1.361 52 M HN -0.559 7.732 8.290 0.002 0.000 0.408 53 L N 0.095 121.312 121.223 -0.010 0.000 1.970 53 L HA -0.366 3.956 4.340 -0.031 0.000 0.212 53 L C 2.678 179.544 176.870 -0.006 0.000 1.071 53 L CA 3.206 58.033 54.840 -0.020 0.000 0.751 53 L CB -0.133 41.912 42.059 -0.024 0.000 0.889 53 L HN -0.602 7.542 8.230 -0.011 0.080 0.432 54 I N -4.512 116.058 120.570 0.000 0.000 2.399 54 I HA -0.441 3.862 4.170 0.015 -0.124 0.254 54 I C 1.034 177.200 176.117 0.080 0.000 1.146 54 I CA 3.075 64.396 61.300 0.035 0.000 1.412 54 I CB -0.149 37.867 38.000 0.027 0.000 1.076 54 I HN -0.049 8.151 8.210 -0.016 0.000 0.432 55 M N -4.921 114.721 119.600 0.069 0.000 2.388 55 M HA -0.158 4.365 4.480 0.072 0.000 0.265 55 M C 1.568 177.880 176.300 0.020 0.000 1.088 55 M CA 0.972 56.306 55.300 0.057 0.000 1.134 55 M CB -0.298 32.333 32.600 0.050 0.000 1.384 55 M HN -0.649 7.508 8.290 0.051 0.163 0.447 56 R N -1.360 119.144 120.500 0.006 0.000 2.096 56 R HA -0.217 4.116 4.340 -0.012 0.000 0.235 56 R C 1.092 177.387 176.300 -0.008 0.000 1.127 56 R CA 2.045 58.139 56.100 -0.010 0.000 0.968 56 R CB 0.709 30.993 30.300 -0.026 0.000 0.861 56 R HN -0.006 8.107 8.270 0.007 0.161 0.440 57 G N -5.391 103.408 108.800 -0.001 0.000 3.732 57 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 57 G HA3 -0.161 3.794 3.960 -0.007 0.000 0.220 57 G C -1.446 173.454 174.900 -0.001 0.000 0.903 57 G CA -0.373 44.726 45.100 -0.002 0.000 0.896 57 G HN -0.679 7.603 8.290 0.005 0.010 0.685 58 A N 1.486 124.304 122.820 -0.004 0.000 2.488 58 A HA -0.032 4.279 4.320 -0.015 0.000 0.249 58 A C -0.189 177.392 177.584 -0.005 0.000 1.083 58 A CA 0.439 52.469 52.037 -0.013 0.000 0.768 58 A CB 0.508 19.491 19.000 -0.027 0.000 1.017 58 A HN -0.591 7.557 8.150 -0.004 0.000 0.496 59 R N 1.800 122.293 120.500 -0.012 0.000 2.500 59 R HA 0.105 4.457 4.340 0.021 0.000 0.277 59 R C -0.583 175.701 176.300 -0.026 0.000 1.026 59 R CA -0.820 55.279 56.100 -0.002 0.000 1.058 59 R CB 1.236 31.535 30.300 -0.003 0.000 1.078 59 R HN 0.096 8.355 8.270 -0.017 0.000 0.509 60 I N -0.250 120.313 120.570 -0.011 0.000 2.876 60 I HA -0.076 4.041 4.170 -0.088 0.000 0.264 60 I C 0.718 176.807 176.117 -0.045 0.000 1.204 60 I CA 0.083 61.355 61.300 -0.047 0.000 1.485 60 I CB -0.383 37.602 38.000 -0.025 0.000 1.103 60 I HN 0.334 8.557 8.210 0.023 0.000 0.446 61 N N -0.107 118.581 118.700 -0.020 0.000 3.115 61 N HA -0.154 4.578 4.740 -0.013 0.000 0.305 61 N C -1.029 174.476 175.510 -0.008 0.000 1.305 61 N CA -0.400 52.644 53.050 -0.011 0.000 1.154 61 N CB -2.094 36.393 38.487 -0.001 0.000 1.454 61 N HN 0.024 8.366 8.380 -0.009 0.032 0.551 62 V N -4.135 115.766 119.914 -0.021 0.000 2.581 62 V HA 0.327 4.454 4.120 0.012 0.000 0.303 62 V C -1.127 175.003 176.094 0.060 0.000 1.041 62 V CA -1.720 60.580 62.300 -0.000 0.000 0.907 62 V CB 2.043 33.835 31.823 -0.053 0.000 0.994 62 V HN -0.346 7.724 8.190 -0.045 0.093 0.442 63 M N 4.090 123.742 119.600 0.087 0.000 2.167 63 M HA 0.150 4.714 4.480 0.140 0.000 0.333 63 M C -0.462 175.910 176.300 0.120 0.000 1.030 63 M CA -1.460 53.905 55.300 0.107 0.000 0.963 63 M CB 0.599 33.228 32.600 0.049 0.000 1.589 63 M HN 0.151 8.479 8.290 0.063 0.000 0.431 64 N N 2.840 121.614 118.700 0.123 0.000 2.231 64 N HA -0.174 4.532 4.740 -0.058 0.000 0.223 64 N C 1.776 177.203 175.510 -0.138 0.000 1.329 64 N CA 0.754 53.726 53.050 -0.130 0.000 0.889 64 N CB 1.399 39.609 38.487 -0.461 0.000 1.125 64 N HN -0.335 8.161 8.380 0.193 0.000 0.447 65 R N 2.711 123.063 120.500 -0.246 0.000 2.120 65 R HA -0.158 4.098 4.340 -0.140 0.000 0.234 65 R C 0.707 176.908 176.300 -0.166 0.000 1.123 65 R CA 2.557 58.531 56.100 -0.209 0.000 0.975 65 R CB -0.543 29.577 30.300 -0.300 0.000 0.866 65 R HN 0.542 8.588 8.270 -0.374 0.000 0.446 66 G N -3.494 105.202 108.800 -0.174 0.000 2.813 66 G HA2 -0.129 3.771 3.960 -0.100 0.000 0.209 66 G HA3 -0.129 3.780 3.960 -0.085 0.000 0.209 66 G C -1.005 173.835 174.900 -0.101 0.000 1.150 66 G CA -0.865 44.170 45.100 -0.110 0.000 0.785 66 G HN -0.280 7.858 8.290 -0.222 0.018 0.535 67 D N -0.806 119.538 120.400 -0.094 0.000 3.992 67 D HA -0.313 4.349 4.640 -0.043 -0.048 0.250 67 D C -2.347 173.916 176.300 -0.062 0.000 1.040 67 D CA 1.067 55.022 54.000 -0.076 0.000 1.125 67 D CB -0.679 40.044 40.800 -0.127 0.000 0.900 67 D HN -0.396 7.708 8.370 -0.101 0.206 0.410 68 D N 1.894 122.300 120.400 0.010 0.000 2.738 68 D HA 0.129 4.787 4.640 0.030 0.000 0.218 68 D C -0.626 175.818 176.300 0.240 0.000 1.345 68 D CA -0.235 53.808 54.000 0.072 0.000 0.943 68 D CB 2.550 43.342 40.800 -0.014 0.000 1.514 68 D HN -0.281 8.198 8.370 0.035 -0.088 0.585 69 T N 2.873 117.678 114.554 0.417 0.000 2.910 69 T HA 0.742 5.383 4.350 0.169 -0.190 0.293 69 T C -0.237 174.530 174.700 0.111 0.000 1.015 69 T CA -2.346 59.880 62.100 0.210 0.000 1.094 69 T CB 0.165 69.062 68.868 0.049 0.000 0.968 69 T HN -0.234 8.457 8.240 0.752 0.000 0.521 70 P HA -0.125 4.285 4.420 -0.017 0.000 0.218 70 P C 1.234 178.475 177.300 -0.098 0.000 1.148 70 P CA 2.388 65.449 63.100 -0.065 0.000 0.822 70 P CB 0.005 31.615 31.700 -0.150 0.000 0.784 71 L N -2.993 118.133 121.223 -0.162 0.000 1.990 71 L HA -0.442 3.815 4.340 -0.139 0.000 0.213 71 L C 1.909 178.673 176.870 -0.177 0.000 1.072 71 L CA 4.060 58.779 54.840 -0.203 0.000 0.755 71 L CB -0.539 41.348 42.059 -0.287 0.000 0.889 71 L HN -0.077 8.033 8.230 -0.164 0.022 0.432 72 H N -1.556 117.506 119.070 -0.012 0.000 2.253 72 H HA -0.398 4.176 4.556 0.030 0.000 0.296 72 H C 2.560 177.780 175.328 -0.180 0.000 1.067 72 H CA 4.033 60.039 56.048 -0.070 0.000 1.245 72 H CB -0.357 29.334 29.762 -0.119 0.000 1.364 72 H HN -0.835 7.102 8.280 -0.571 0.000 0.494 73 L N -0.849 120.355 121.223 -0.032 0.000 2.021 73 L HA -0.471 3.767 4.340 -0.171 0.000 0.215 73 L C 2.868 179.673 176.870 -0.108 0.000 1.074 73 L CA 2.921 57.697 54.840 -0.107 0.000 0.760 73 L CB -0.644 41.378 42.059 -0.062 0.000 0.889 73 L HN -0.570 7.696 8.230 0.060 0.000 0.433 74 A N -0.704 122.061 122.820 -0.091 0.000 1.859 74 A HA -0.382 3.871 4.320 -0.111 0.000 0.217 74 A C 1.717 179.263 177.584 -0.063 0.000 1.198 74 A CA 2.987 54.970 52.037 -0.089 0.000 0.629 74 A CB -0.737 18.207 19.000 -0.092 0.000 0.830 74 A HN 0.814 8.778 8.150 -0.083 0.136 0.446 75 A N -3.119 119.671 122.820 -0.051 0.000 1.930 75 A HA -0.207 4.104 4.320 -0.014 0.000 0.217 75 A C 1.927 179.414 177.584 -0.163 0.000 1.175 75 A CA 2.608 54.627 52.037 -0.030 0.000 0.627 75 A CB -0.444 18.595 19.000 0.064 0.000 0.815 75 A HN -0.119 8.005 8.150 -0.044 0.000 0.443 76 S N -4.097 111.464 115.700 -0.232 0.000 2.595 76 S HA -0.202 3.801 4.470 -0.778 0.000 0.235 76 S C 0.646 174.795 174.600 -0.751 0.000 0.974 76 S CA 2.078 59.956 58.200 -0.536 0.000 0.942 76 S CB -0.070 62.923 63.200 -0.346 0.000 0.766 76 S HN 0.073 8.093 8.310 -0.154 0.198 0.536 77 H N 2.251 121.011 119.070 -0.518 0.000 2.316 77 H HA 0.012 4.262 4.556 -0.509 0.000 0.314 77 H C 1.156 176.232 175.328 -0.421 0.000 1.057 77 H CA 1.810 57.577 56.048 -0.469 0.000 1.402 77 H CB 2.091 31.640 29.762 -0.356 0.000 1.443 77 H HN -0.471 7.455 8.280 -0.206 0.230 0.559 78 G N -2.521 106.202 108.800 -0.129 0.000 2.164 78 G HA2 -0.277 3.662 3.960 -0.036 0.000 0.154 78 G HA3 -0.277 3.603 3.960 -0.133 0.000 0.154 78 G C -1.079 173.985 174.900 0.272 0.000 1.014 78 G CA -0.112 44.970 45.100 -0.030 0.000 0.683 78 G HN -0.557 7.739 8.290 0.009 0.000 0.500 79 H N 3.211 122.391 119.070 0.184 0.000 2.914 79 H HA 0.328 4.946 4.556 0.104 0.000 0.264 79 H C 0.288 175.632 175.328 0.028 0.000 1.433 79 H CA -3.637 52.479 56.048 0.113 0.000 1.342 79 H CB -1.085 28.711 29.762 0.057 0.000 1.582 79 H HN -0.280 8.235 8.280 0.391 0.000 0.525 80 R N 4.395 124.948 120.500 0.087 0.000 2.133 80 R HA -0.505 3.863 4.340 0.047 0.000 0.245 80 R C 1.389 177.700 176.300 0.018 0.000 1.137 80 R CA 3.197 59.321 56.100 0.040 0.000 0.947 80 R CB -1.129 29.181 30.300 0.018 0.000 0.865 80 R HN -0.491 7.826 8.270 0.078 0.000 0.437 81 D N -1.822 118.573 120.400 -0.009 0.000 2.088 81 D HA -0.207 4.424 4.640 -0.016 0.000 0.191 81 D C 1.886 178.176 176.300 -0.016 0.000 0.992 81 D CA 2.752 56.739 54.000 -0.021 0.000 0.831 81 D CB -0.799 39.971 40.800 -0.050 0.000 0.973 81 D HN -0.072 8.276 8.370 -0.036 0.000 0.447 82 I N -0.839 119.731 120.570 0.000 0.000 2.145 82 I HA -0.483 3.646 4.170 -0.069 0.000 0.244 82 I C 1.607 177.688 176.117 -0.061 0.000 1.075 82 I CA 3.108 64.385 61.300 -0.038 0.000 1.332 82 I CB 0.100 38.084 38.000 -0.026 0.000 1.033 82 I HN -0.439 7.787 8.210 0.027 0.000 0.410 83 V N -0.211 119.689 119.914 -0.023 0.000 2.231 83 V HA -0.673 3.416 4.120 -0.051 0.000 0.248 83 V C 1.865 177.939 176.094 -0.032 0.000 1.054 83 V CA 5.196 67.478 62.300 -0.029 0.000 1.015 83 V CB -0.612 31.212 31.823 0.003 0.000 0.638 83 V HN -0.319 7.879 8.190 0.016 0.001 0.444 84 Q N -1.233 118.559 119.800 -0.014 0.000 2.045 84 Q HA -0.453 3.892 4.340 0.008 0.000 0.206 84 Q C 2.719 178.718 176.000 -0.002 0.000 0.991 84 Q CA 3.625 59.427 55.803 -0.001 0.000 0.851 84 Q CB -0.323 28.419 28.738 0.007 0.000 0.911 84 Q HN -0.270 7.997 8.270 -0.006 0.000 0.418 85 K N -3.346 117.035 120.400 -0.032 0.000 2.296 85 K HA -0.143 4.228 4.320 0.085 0.000 0.200 85 K C 1.737 178.177 176.600 -0.267 0.000 1.048 85 K CA 2.461 58.718 56.287 -0.049 0.000 0.966 85 K CB -0.031 32.426 32.500 -0.072 0.000 0.754 85 K HN -0.706 7.519 8.250 -0.040 0.000 0.466 86 L N -0.264 120.813 121.223 -0.242 0.000 2.249 86 L HA -0.018 3.992 4.340 -0.550 0.000 0.207 86 L C 0.733 177.522 176.870 -0.135 0.000 1.090 86 L CA 2.271 56.930 54.840 -0.303 0.000 0.802 86 L CB 0.272 42.202 42.059 -0.215 0.000 0.947 86 L HN 0.090 7.994 8.230 -0.153 0.234 0.453 87 L N -3.023 118.166 121.223 -0.058 0.000 2.529 87 L HA 0.013 4.342 4.340 -0.018 0.000 0.223 87 L C 0.860 177.759 176.870 0.048 0.000 1.113 87 L CA 0.791 55.626 54.840 -0.008 0.000 0.861 87 L CB 0.659 42.712 42.059 -0.011 0.000 1.012 87 L HN 0.471 8.553 8.230 -0.059 0.112 0.461 88 Q N -2.839 117.019 119.800 0.096 0.000 2.280 88 Q HA -0.086 4.306 4.340 0.087 0.000 0.201 88 Q C 0.454 176.603 176.000 0.248 0.000 0.890 88 Q CA 1.046 56.933 55.803 0.141 0.000 0.947 88 Q CB 0.056 28.872 28.738 0.130 0.000 1.081 88 Q HN -0.418 7.742 8.270 0.072 0.153 0.502 89 Y N -1.325 118.962 120.300 -0.022 0.000 2.262 89 Y HA -0.144 4.394 4.550 -0.020 0.000 0.295 89 Y C 0.650 176.537 175.900 -0.023 0.000 1.121 89 Y CA 2.394 60.480 58.100 -0.023 0.000 1.144 89 Y CB 0.815 39.258 38.460 -0.028 0.000 1.043 89 Y HN -0.517 7.862 8.280 0.294 0.078 0.528 90 K N -5.211 115.273 120.400 0.141 0.000 2.521 90 K HA 0.163 4.503 4.320 0.033 0.000 0.213 90 K C -1.467 175.154 176.600 0.035 0.000 1.223 90 K CA -0.384 55.937 56.287 0.058 0.000 1.013 90 K CB 1.935 34.465 32.500 0.050 0.000 1.017 90 K HN -0.037 8.308 8.250 0.159 0.000 0.591 91 A N 0.134 122.978 122.820 0.040 0.000 2.640 91 A HA -0.333 4.109 4.320 0.017 -0.111 0.300 91 A C -0.305 177.284 177.584 0.007 0.000 1.499 91 A CA 0.571 52.620 52.037 0.020 0.000 0.759 91 A CB -1.485 17.526 19.000 0.018 0.000 1.048 91 A HN -0.490 7.698 8.150 0.064 0.000 0.450 92 D N -3.687 116.712 120.400 -0.002 0.000 2.663 92 D HA -0.134 4.506 4.640 -0.000 0.000 0.243 92 D C -0.342 175.944 176.300 -0.024 0.000 1.218 92 D CA -0.654 53.340 54.000 -0.010 0.000 0.846 92 D CB -1.252 39.539 40.800 -0.015 0.000 1.014 92 D HN 0.109 8.481 8.370 -0.001 -0.002 0.476 93 I N 0.078 120.639 120.570 -0.016 0.000 2.546 93 I HA -0.192 3.953 4.170 -0.042 0.000 0.255 93 I C -1.032 175.094 176.117 0.016 0.000 1.163 93 I CA 1.418 62.710 61.300 -0.012 0.000 1.457 93 I CB -0.065 37.934 38.000 -0.001 0.000 1.092 93 I HN -0.514 7.569 8.210 -0.006 0.124 0.434 94 N N -1.546 117.164 118.700 0.016 0.000 2.466 94 N HA -0.079 4.682 4.740 0.036 0.000 0.211 94 N C -0.906 174.624 175.510 0.033 0.000 1.256 94 N CA 0.125 53.191 53.050 0.027 0.000 0.840 94 N CB -0.395 38.103 38.487 0.019 0.000 1.079 94 N HN -0.707 7.652 8.380 0.009 0.026 0.466 95 A N -0.162 122.679 122.820 0.035 0.000 2.702 95 A HA 0.380 4.729 4.320 0.049 0.000 0.305 95 A C -1.529 176.105 177.584 0.084 0.000 1.213 95 A CA -1.091 50.974 52.037 0.046 0.000 0.745 95 A CB 0.648 19.663 19.000 0.026 0.000 1.161 95 A HN -0.720 7.290 8.150 0.026 0.155 0.445 96 V N -1.095 118.895 119.914 0.126 0.000 3.641 96 V HA 0.089 4.420 4.120 0.352 0.000 0.286 96 V C -1.001 175.222 176.094 0.216 0.000 1.027 96 V CA -0.874 61.564 62.300 0.230 0.000 1.032 96 V CB 0.793 32.729 31.823 0.189 0.000 1.238 96 V HN -0.208 8.043 8.190 0.102 0.000 0.439 97 N N -1.045 117.780 118.700 0.209 0.000 2.483 97 N HA -0.105 4.701 4.740 0.111 0.000 0.271 97 N C 0.348 175.848 175.510 -0.016 0.000 1.350 97 N CA -0.255 52.837 53.050 0.071 0.000 0.886 97 N CB 1.386 39.824 38.487 -0.082 0.000 1.106 97 N HN -0.396 8.305 8.380 0.215 -0.192 0.441 98 E N -1.025 119.093 120.200 -0.137 0.000 2.307 98 E HA -0.083 4.226 4.350 -0.068 0.000 0.195 98 E C 0.191 176.728 176.600 -0.105 0.000 0.975 98 E CA 1.984 58.291 56.400 -0.154 0.000 0.878 98 E CB -0.617 28.928 29.700 -0.258 0.000 0.845 98 E HN 0.369 8.638 8.360 -0.224 -0.043 0.488 99 H N -1.116 117.938 119.070 -0.027 0.000 2.551 99 H HA 0.037 4.572 4.556 -0.035 0.000 0.266 99 H C 0.230 175.534 175.328 -0.040 0.000 0.964 99 H CA -0.389 55.633 56.048 -0.043 0.000 1.180 99 H CB 0.294 30.014 29.762 -0.070 0.000 1.408 99 H HN -0.234 8.102 8.280 -0.252 -0.208 0.563 100 G N -3.298 105.555 108.800 0.089 0.000 2.194 100 G HA2 -0.236 3.782 3.960 0.096 0.000 0.236 100 G HA3 -0.236 3.762 3.960 0.064 0.000 0.236 100 G C -0.326 174.634 174.900 0.101 0.000 0.987 100 G CA -0.061 45.089 45.100 0.083 0.000 0.635 100 G HN 0.131 8.410 8.290 0.057 0.046 0.520 101 N N -0.104 118.630 118.700 0.057 0.000 2.332 101 N HA -0.376 4.308 4.740 -0.095 0.000 0.274 101 N C -0.924 174.800 175.510 0.357 0.000 1.351 101 N CA 0.118 53.204 53.050 0.059 0.000 0.875 101 N CB -1.015 37.459 38.487 -0.021 0.000 1.140 101 N HN -0.162 8.173 8.380 0.050 0.075 0.489 102 V N 3.145 123.346 119.914 0.479 0.000 2.686 102 V HA 0.231 4.572 4.120 0.368 0.000 0.295 102 V C -0.536 175.802 176.094 0.406 0.000 1.057 102 V CA -2.293 60.249 62.300 0.403 0.000 1.012 102 V CB 2.242 34.236 31.823 0.284 0.000 1.006 102 V HN -0.596 8.019 8.190 0.707 0.000 0.477 103 P HA -0.261 4.387 4.420 0.381 0.000 0.217 103 P C 0.771 178.216 177.300 0.242 0.000 1.148 103 P CA 3.017 66.266 63.100 0.249 0.000 0.834 103 P CB -0.029 31.707 31.700 0.061 0.000 0.783 104 L N -3.965 117.341 121.223 0.139 0.000 2.056 104 L HA -0.324 4.078 4.340 0.103 0.000 0.207 104 L C 1.397 178.330 176.870 0.105 0.000 1.078 104 L CA 3.156 58.040 54.840 0.073 0.000 0.749 104 L CB -0.322 41.711 42.059 -0.043 0.000 0.901 104 L HN -0.149 8.125 8.230 0.106 0.019 0.433 105 H N -1.145 118.003 119.070 0.130 0.000 2.319 105 H HA -0.443 4.157 4.556 0.073 0.000 0.297 105 H C 2.491 177.885 175.328 0.111 0.000 1.097 105 H CA 4.452 60.537 56.048 0.062 0.000 1.285 105 H CB -0.023 29.704 29.762 -0.058 0.000 1.368 105 H HN -0.513 7.724 8.280 0.062 0.081 0.495 106 Y N -1.944 118.572 120.300 0.360 0.000 2.243 106 Y HA -0.349 4.450 4.550 0.416 0.000 0.293 106 Y C 1.574 177.735 175.900 0.435 0.000 1.124 106 Y CA 2.979 61.309 58.100 0.383 0.000 1.159 106 Y CB -0.500 38.136 38.460 0.294 0.000 1.008 106 Y HN -0.649 7.889 8.280 0.432 0.002 0.527 107 A N -0.455 122.629 122.820 0.441 0.000 1.917 107 A HA -0.382 4.112 4.320 0.289 0.000 0.219 107 A C 1.358 179.136 177.584 0.322 0.000 1.182 107 A CA 3.282 55.506 52.037 0.311 0.000 0.633 107 A CB -0.774 18.339 19.000 0.189 0.000 0.819 107 A HN 0.555 8.761 8.150 0.393 0.180 0.448 108 C N -3.345 116.126 119.300 0.284 0.000 2.485 108 C HA -0.195 4.372 4.460 0.178 0.000 0.277 108 C C 1.589 176.728 174.990 0.248 0.000 1.376 108 C CA 2.426 61.572 59.018 0.213 0.000 1.759 108 C CB 0.104 27.925 27.740 0.135 0.000 1.970 108 C HN -0.150 8.236 8.230 0.268 0.005 0.509 109 F N 1.230 121.305 119.950 0.209 0.000 2.192 109 F HA -0.375 4.178 4.527 0.044 0.000 0.301 109 F C 0.177 176.016 175.800 0.065 0.000 1.079 109 F CA 3.166 61.241 58.000 0.125 0.000 1.303 109 F CB 0.132 39.235 39.000 0.172 0.000 1.024 109 F HN -0.615 7.872 8.300 0.516 0.122 0.494 110 W N -4.155 117.307 121.300 0.271 0.000 2.633 110 W HA -0.046 4.681 4.660 0.111 0.000 0.295 110 W C 0.112 176.661 176.519 0.050 0.000 1.133 110 W CA 1.085 58.523 57.345 0.156 0.000 1.490 110 W CB 1.725 31.307 29.460 0.203 0.000 1.127 110 W HN -0.746 7.877 8.180 0.771 0.019 0.538 111 G N -2.463 106.529 108.800 0.319 0.000 2.329 111 G HA2 -0.104 3.930 3.960 0.125 0.000 0.234 111 G HA3 -0.104 3.938 3.960 0.138 0.000 0.234 111 G C -0.853 174.144 174.900 0.161 0.000 2.693 111 G CA -0.429 44.774 45.100 0.172 0.000 1.036 111 G HN -0.537 7.991 8.290 0.396 0.000 0.602 112 Q N 3.050 122.942 119.800 0.153 0.000 2.932 112 Q HA 0.404 4.803 4.340 0.098 0.000 0.248 112 Q C -0.526 175.526 176.000 0.086 0.000 0.982 112 Q CA -1.791 54.080 55.803 0.113 0.000 0.730 112 Q CB 0.883 29.692 28.738 0.117 0.000 1.249 112 Q HN -0.510 7.860 8.270 0.167 0.000 0.476 113 D N 2.946 123.387 120.400 0.068 0.000 2.084 113 D HA -0.420 4.251 4.640 0.053 0.000 0.194 113 D C 0.965 177.291 176.300 0.044 0.000 0.990 113 D CA 3.447 57.478 54.000 0.051 0.000 0.826 113 D CB -0.516 40.309 40.800 0.040 0.000 0.971 113 D HN 0.431 8.842 8.370 0.067 0.000 0.453 114 Q N -0.432 119.393 119.800 0.041 0.000 1.967 114 Q HA -0.322 4.035 4.340 0.028 0.000 0.210 114 Q C 2.258 178.279 176.000 0.035 0.000 1.005 114 Q CA 2.974 58.798 55.803 0.033 0.000 0.862 114 Q CB -1.211 27.546 28.738 0.031 0.000 0.939 114 Q HN 0.297 8.592 8.270 0.042 0.000 0.417 115 V N -3.164 116.776 119.914 0.042 0.000 2.392 115 V HA -0.410 3.730 4.120 0.033 0.000 0.249 115 V C 1.480 177.600 176.094 0.044 0.000 1.059 115 V CA 2.969 65.294 62.300 0.042 0.000 1.051 115 V CB -0.632 31.221 31.823 0.049 0.000 0.658 115 V HN -0.136 8.082 8.190 0.047 0.000 0.455 116 A N -0.555 122.297 122.820 0.052 0.000 1.972 116 A HA -0.378 3.974 4.320 0.053 0.000 0.219 116 A C 1.741 179.343 177.584 0.031 0.000 1.169 116 A CA 3.102 55.168 52.037 0.048 0.000 0.635 116 A CB -1.051 17.982 19.000 0.055 0.000 0.810 116 A HN -0.139 7.953 8.150 0.058 0.092 0.446 117 E N -0.691 119.526 120.200 0.028 0.000 2.028 117 E HA -0.425 3.935 4.350 0.017 0.000 0.191 117 E C 1.533 178.143 176.600 0.018 0.000 0.988 117 E CA 2.936 59.348 56.400 0.020 0.000 0.799 117 E CB -0.256 29.456 29.700 0.019 0.000 0.755 117 E HN -0.250 8.002 8.360 0.032 0.127 0.447 118 D N -0.644 119.768 120.400 0.020 0.000 2.228 118 D HA -0.272 4.377 4.640 0.015 0.000 0.203 118 D C 1.644 177.953 176.300 0.016 0.000 0.988 118 D CA 2.691 56.701 54.000 0.018 0.000 0.864 118 D CB -0.033 40.779 40.800 0.019 0.000 0.928 118 D HN -0.583 7.801 8.370 0.023 0.000 0.469 119 L N -1.871 119.363 121.223 0.019 0.000 2.007 119 L HA -0.117 4.232 4.340 0.015 0.000 0.205 119 L C 2.231 179.107 176.870 0.010 0.000 1.073 119 L CA 2.592 57.442 54.840 0.016 0.000 0.744 119 L CB 0.651 42.723 42.059 0.022 0.000 0.898 119 L HN -0.578 7.525 8.230 0.022 0.141 0.435 120 V N -0.725 119.194 119.914 0.007 0.000 3.241 120 V HA -0.330 3.790 4.120 -0.000 0.000 0.269 120 V C 0.863 176.960 176.094 0.005 0.000 1.151 120 V CA 1.509 63.810 62.300 0.002 0.000 1.158 120 V CB -0.436 31.386 31.823 -0.002 0.000 0.764 120 V HN -0.560 7.636 8.190 0.009 0.000 0.508 121 A N -1.371 121.454 122.820 0.008 0.000 2.248 121 A HA -0.209 4.115 4.320 0.007 0.000 0.210 121 A C 0.664 178.252 177.584 0.007 0.000 1.174 121 A CA 1.897 53.938 52.037 0.008 0.000 0.750 121 A CB -0.491 18.515 19.000 0.010 0.000 0.780 121 A HN -0.123 7.921 8.150 0.010 0.112 0.478 122 N N -2.107 116.597 118.700 0.007 0.000 2.499 122 N HA 0.017 4.761 4.740 0.006 0.000 0.182 122 N C 0.755 176.267 175.510 0.004 0.000 1.034 122 N CA 0.472 53.525 53.050 0.006 0.000 0.882 122 N CB 1.801 40.292 38.487 0.008 0.000 1.125 122 N HN -0.372 7.922 8.380 0.007 0.090 0.436 123 G N -3.458 105.343 108.800 0.003 0.000 3.288 123 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 123 G HA3 -0.181 3.780 3.960 0.001 0.000 0.219 123 G C -0.376 174.525 174.900 0.001 0.000 0.944 123 G CA 0.206 45.307 45.100 0.001 0.000 0.854 123 G HN -0.443 7.850 8.290 0.004 0.000 0.632 124 A N 0.486 123.307 122.820 0.002 0.000 2.148 124 A HA -0.187 4.137 4.320 0.008 0.000 0.222 124 A C -0.211 177.370 177.584 -0.005 0.000 1.161 124 A CA 1.222 53.260 52.037 0.002 0.000 0.662 124 A CB 0.204 19.205 19.000 0.001 0.000 0.799 124 A HN 0.046 8.198 8.150 0.004 0.000 0.466 125 L N -5.441 115.778 121.223 -0.007 0.000 2.728 125 L HA -0.333 4.003 4.340 -0.008 0.000 0.527 125 L C 0.371 177.227 176.870 -0.024 0.000 1.002 125 L CA 0.408 55.241 54.840 -0.010 0.000 1.273 125 L CB -1.081 40.974 42.059 -0.006 0.000 1.435 125 L HN -0.571 7.582 8.230 -0.004 0.074 0.711 126 V N 2.342 122.242 119.914 -0.024 0.000 3.041 126 V HA -0.284 3.798 4.120 -0.064 0.000 0.260 126 V C -0.810 175.262 176.094 -0.038 0.000 1.105 126 V CA 1.782 64.058 62.300 -0.040 0.000 1.125 126 V CB 0.036 31.846 31.823 -0.023 0.000 0.730 126 V HN 0.545 8.726 8.190 -0.015 0.000 0.479 127 S N -3.218 112.471 115.700 -0.019 0.000 2.667 127 S HA -0.047 4.420 4.470 -0.005 0.000 0.251 127 S C 0.792 175.392 174.600 0.000 0.000 1.075 127 S CA -1.023 57.173 58.200 -0.007 0.000 1.130 127 S CB -1.293 61.905 63.200 -0.002 0.000 0.795 127 S HN -0.296 7.959 8.310 -0.015 0.046 0.462 128 I N 3.078 123.645 120.570 -0.005 0.000 2.099 128 I HA -0.328 3.854 4.170 0.019 0.000 0.239 128 I C -0.669 175.479 176.117 0.052 0.000 1.066 128 I CA 2.681 63.995 61.300 0.023 0.000 1.324 128 I CB 0.496 38.513 38.000 0.028 0.000 1.037 128 I HN -0.332 7.759 8.210 -0.032 0.100 0.401 129 C N -5.385 113.967 119.300 0.086 0.000 2.793 129 C HA -0.260 4.263 4.460 0.107 0.000 0.310 129 C C -0.982 174.090 174.990 0.137 0.000 0.759 129 C CA -0.151 58.924 59.018 0.095 0.000 2.886 129 C CB -1.557 26.201 27.740 0.030 0.000 1.551 129 C HN -0.057 8.225 8.230 0.087 0.000 0.432 130 N N 3.957 122.775 118.700 0.198 0.000 2.168 130 N HA -0.219 4.586 4.740 0.109 0.000 0.241 130 N C 0.783 176.314 175.510 0.034 0.000 1.239 130 N CA 1.075 54.165 53.050 0.066 0.000 0.906 130 N CB 0.649 39.034 38.487 -0.169 0.000 0.948 130 N HN 0.307 8.850 8.380 0.271 0.000 0.399 131 K N -1.832 118.573 120.400 0.009 0.000 2.243 131 K HA -0.101 4.241 4.320 0.037 0.000 0.201 131 K C 0.242 176.909 176.600 0.111 0.000 1.051 131 K CA 1.842 58.156 56.287 0.045 0.000 0.970 131 K CB 0.365 32.881 32.500 0.027 0.000 0.755 131 K HN 0.335 8.558 8.250 -0.044 0.000 0.465 132 Y N -1.676 118.610 120.300 -0.024 0.000 2.738 132 Y HA 0.086 4.632 4.550 -0.007 0.000 0.249 132 Y C -1.074 174.829 175.900 0.005 0.000 1.153 132 Y CA -0.648 57.445 58.100 -0.012 0.000 1.165 132 Y CB 0.767 39.214 38.460 -0.023 0.000 1.235 132 Y HN -0.581 7.759 8.280 0.141 0.024 0.559 133 G N -0.787 108.019 108.800 0.010 0.000 2.159 133 G HA2 -0.237 3.737 3.960 0.025 0.000 0.256 133 G HA3 -0.237 3.689 3.960 -0.055 0.000 0.256 133 G C -1.000 173.962 174.900 0.103 0.000 0.977 133 G CA -0.142 44.967 45.100 0.014 0.000 0.652 133 G HN -0.157 7.990 8.290 0.035 0.164 0.531 134 E N 0.850 121.131 120.200 0.134 0.000 1.954 134 E HA -0.176 4.256 4.350 0.136 0.000 0.272 134 E C -1.096 175.646 176.600 0.236 0.000 1.170 134 E CA -0.059 56.422 56.400 0.135 0.000 1.101 134 E CB -1.484 28.250 29.700 0.056 0.000 1.076 134 E HN 0.099 8.473 8.360 0.133 0.065 0.449 135 M N 0.174 119.905 119.600 0.217 0.000 2.724 135 M HA 0.768 5.446 4.480 0.329 0.000 0.310 135 M C -1.983 174.382 176.300 0.109 0.000 1.217 135 M CA -3.838 51.584 55.300 0.204 0.000 0.894 135 M CB 0.113 32.777 32.600 0.106 0.000 1.719 135 M HN 0.048 8.403 8.290 0.145 0.022 0.479 136 P HA -0.160 4.303 4.420 0.073 0.000 0.216 136 P C 1.110 178.430 177.300 0.034 0.000 1.150 136 P CA 2.439 65.566 63.100 0.045 0.000 0.843 136 P CB -0.099 31.611 31.700 0.016 0.000 0.787 137 V N -2.734 117.194 119.914 0.024 0.000 2.317 137 V HA -0.547 3.583 4.120 0.016 0.000 0.251 137 V C 2.148 178.257 176.094 0.025 0.000 1.065 137 V CA 4.466 66.778 62.300 0.020 0.000 1.049 137 V CB -0.523 31.310 31.823 0.016 0.000 0.651 137 V HN 0.104 8.285 8.190 0.015 0.018 0.450 138 D N -0.943 119.479 120.400 0.037 0.000 2.110 138 D HA -0.171 4.486 4.640 0.029 0.000 0.202 138 D C 1.900 178.216 176.300 0.028 0.000 0.975 138 D CA 3.092 57.114 54.000 0.036 0.000 0.839 138 D CB -0.487 40.345 40.800 0.054 0.000 0.996 138 D HN -0.617 7.774 8.370 0.048 0.007 0.464 139 K N -0.819 119.602 120.400 0.035 0.000 2.360 139 K HA -0.233 4.085 4.320 -0.003 0.000 0.201 139 K C 0.867 177.468 176.600 0.001 0.000 1.046 139 K CA 1.991 58.285 56.287 0.012 0.000 0.945 139 K CB -0.213 32.301 32.500 0.023 0.000 0.750 139 K HN -0.653 7.629 8.250 0.054 0.000 0.464 140 A N -3.648 119.179 122.820 0.012 0.000 2.063 140 A HA 0.011 4.333 4.320 0.003 0.000 0.211 140 A C 0.627 178.214 177.584 0.006 0.000 1.177 140 A CA 1.902 53.944 52.037 0.008 0.000 0.759 140 A CB 0.547 19.556 19.000 0.015 0.000 0.857 140 A HN 0.311 8.297 8.150 0.021 0.177 0.468 141 K N -1.031 119.374 120.400 0.009 0.000 2.418 141 K HA -0.085 4.239 4.320 0.006 0.000 0.195 141 K C 1.587 178.189 176.600 0.003 0.000 1.035 141 K CA 1.730 58.022 56.287 0.007 0.000 1.003 141 K CB -0.034 32.473 32.500 0.012 0.000 0.793 141 K HN -0.059 7.984 8.250 0.013 0.215 0.494 142 A N 1.936 124.755 122.820 -0.001 0.000 1.835 142 A HA 0.048 4.366 4.320 -0.004 0.000 0.213 142 A C -0.854 176.722 177.584 -0.012 0.000 1.210 142 A CA 2.833 54.865 52.037 -0.008 0.000 0.605 142 A CB -2.547 16.443 19.000 -0.016 0.000 0.860 142 A HN -0.280 7.821 8.150 -0.001 0.048 0.447 143 P HA -0.133 4.274 4.420 -0.021 0.000 0.217 143 P C -0.347 176.947 177.300 -0.009 0.000 1.148 143 P CA 0.929 64.019 63.100 -0.017 0.000 0.828 143 P CB 0.421 32.110 31.700 -0.018 0.000 0.783 144 L N -6.902 114.318 121.223 -0.005 0.000 3.841 144 L HA -0.306 4.034 4.340 0.001 0.000 0.405 144 L C 0.785 177.656 176.870 0.001 0.000 1.201 144 L CA 0.331 55.170 54.840 -0.001 0.000 0.869 144 L CB -2.014 40.044 42.059 -0.002 0.000 2.065 144 L HN -0.559 7.649 8.230 -0.005 0.019 0.692 145 R N 0.519 121.020 120.500 0.002 0.000 2.096 145 R HA -0.263 4.079 4.340 0.003 0.000 0.229 145 R C 0.494 176.797 176.300 0.005 0.000 1.134 145 R CA 1.993 58.095 56.100 0.004 0.000 0.917 145 R CB 0.213 30.517 30.300 0.006 0.000 0.832 145 R HN -0.382 7.889 8.270 0.001 0.000 0.430 146 E N -5.412 114.792 120.200 0.006 0.000 4.129 146 E HA -0.391 3.964 4.350 0.007 0.000 0.360 146 E C 0.932 177.537 176.600 0.008 0.000 0.598 146 E CA 2.103 58.507 56.400 0.007 0.000 1.308 146 E CB -1.704 28.000 29.700 0.006 0.000 1.777 146 E HN 0.356 8.720 8.360 0.007 0.000 0.397 147 L N -2.008 119.220 121.223 0.008 0.000 2.007 147 L HA -0.114 4.231 4.340 0.009 0.000 0.205 147 L C 1.871 178.747 176.870 0.010 0.000 1.073 147 L CA 3.071 57.916 54.840 0.009 0.000 0.744 147 L CB -0.358 41.707 42.059 0.010 0.000 0.898 147 L HN 0.025 8.102 8.230 0.008 0.157 0.435 148 L N -7.500 113.730 121.223 0.012 0.000 2.376 148 L HA -0.130 4.217 4.340 0.013 0.000 0.219 148 L C 1.550 178.427 176.870 0.011 0.000 1.133 148 L CA 2.429 57.276 54.840 0.013 0.000 0.816 148 L CB -1.468 40.600 42.059 0.016 0.000 0.933 148 L HN 0.007 8.244 8.230 0.012 0.000 0.449 149 R N 0.120 120.627 120.500 0.010 0.000 2.070 149 R HA -0.352 3.994 4.340 0.009 0.000 0.233 149 R C 1.978 178.283 176.300 0.009 0.000 1.137 149 R CA 2.647 58.753 56.100 0.009 0.000 0.945 149 R CB -1.242 29.064 30.300 0.009 0.000 0.845 149 R HN -0.062 8.086 8.270 0.010 0.128 0.430 150 E N -0.065 120.140 120.200 0.009 0.000 2.058 150 E HA -0.347 4.008 4.350 0.009 0.000 0.194 150 E C 2.838 179.443 176.600 0.009 0.000 0.997 150 E CA 3.201 59.606 56.400 0.009 0.000 0.801 150 E CB -0.497 29.208 29.700 0.009 0.000 0.746 150 E HN -0.533 7.832 8.360 0.009 0.000 0.450 151 R N -2.267 118.238 120.500 0.009 0.000 2.096 151 R HA -0.253 4.092 4.340 0.009 0.000 0.235 151 R C 2.045 178.350 176.300 0.008 0.000 1.127 151 R CA 2.369 58.474 56.100 0.009 0.000 0.968 151 R CB -0.940 29.366 30.300 0.010 0.000 0.861 151 R HN -0.561 7.715 8.270 0.010 0.000 0.440 152 A N 0.049 122.874 122.820 0.008 0.000 1.855 152 A HA -0.237 4.087 4.320 0.006 0.000 0.215 152 A C 2.068 179.655 177.584 0.006 0.000 1.191 152 A CA 2.733 54.774 52.037 0.007 0.000 0.613 152 A CB -0.164 18.840 19.000 0.006 0.000 0.829 152 A HN 0.525 8.474 8.150 0.009 0.207 0.442 153 E N -2.454 117.751 120.200 0.008 0.000 2.274 153 E HA -0.185 4.170 4.350 0.008 0.000 0.194 153 E C 2.601 179.206 176.600 0.009 0.000 0.996 153 E CA 2.137 58.541 56.400 0.008 0.000 0.840 153 E CB -0.243 29.463 29.700 0.009 0.000 0.772 153 E HN 0.562 8.801 8.360 0.008 0.126 0.491 154 K N -1.817 118.589 120.400 0.009 0.000 2.525 154 K HA -0.094 4.232 4.320 0.010 0.000 0.192 154 K C 0.509 177.115 176.600 0.009 0.000 1.029 154 K CA 1.023 57.316 56.287 0.009 0.000 1.029 154 K CB -0.949 31.556 32.500 0.009 0.000 0.814 154 K HN 0.437 8.455 8.250 0.009 0.238 0.503 155 M N -1.488 118.117 119.600 0.008 0.000 2.501 155 M HA -0.072 4.412 4.480 0.007 0.000 0.261 155 M C -0.357 175.947 176.300 0.007 0.000 1.129 155 M CA 0.993 56.297 55.300 0.006 0.000 1.126 155 M CB 1.929 34.532 32.600 0.005 0.000 1.359 155 M HN -0.561 7.521 8.290 0.007 0.213 0.471 156 G N -1.558 107.247 108.800 0.008 0.000 2.525 156 G HA2 -0.146 3.821 3.960 0.012 0.000 0.234 156 G HA3 -0.146 3.818 3.960 0.007 0.000 0.234 156 G C -1.808 173.097 174.900 0.009 0.000 3.352 156 G CA -0.034 45.072 45.100 0.009 0.000 0.863 156 G HN -0.764 7.393 8.290 0.008 0.138 0.529 157 Q N 1.765 121.572 119.800 0.011 0.000 2.172 157 Q HA 0.092 4.439 4.340 0.012 0.000 0.159 157 Q C -0.110 175.899 176.000 0.015 0.000 0.653 157 Q CA 0.944 56.754 55.803 0.012 0.000 0.896 157 Q CB 1.347 30.090 28.738 0.008 0.000 1.149 157 Q HN -0.215 8.062 8.270 0.013 0.000 0.333 158 N N 1.600 120.308 118.700 0.014 0.000 2.013 158 N HA -0.274 4.474 4.740 0.015 0.000 0.195 158 N C 1.300 176.821 175.510 0.018 0.000 1.051 158 N CA 2.252 55.311 53.050 0.015 0.000 0.851 158 N CB -0.292 38.203 38.487 0.013 0.000 1.044 158 N HN -0.516 7.871 8.380 0.012 0.000 0.422 159 L N -2.606 118.629 121.223 0.019 0.000 2.391 159 L HA 0.278 4.632 4.340 0.024 0.000 0.249 159 L C -1.566 175.322 176.870 0.029 0.000 1.308 159 L CA -0.938 53.916 54.840 0.023 0.000 1.209 159 L CB -2.595 39.477 42.059 0.021 0.000 1.401 159 L HN -0.336 7.904 8.230 0.017 0.000 0.416 160 N N 1.690 120.409 118.700 0.032 0.000 2.485 160 N HA 0.068 4.832 4.740 0.039 0.000 0.243 160 N C 0.050 175.594 175.510 0.056 0.000 0.987 160 N CA -0.648 52.427 53.050 0.040 0.000 0.940 160 N CB 0.899 39.407 38.487 0.034 0.000 1.122 160 N HN -0.349 8.004 8.380 0.030 0.045 0.509 161 R N 2.530 123.072 120.500 0.071 0.000 2.811 161 R HA -0.094 4.291 4.340 0.075 0.000 0.265 161 R C 0.441 176.815 176.300 0.123 0.000 1.026 161 R CA -0.657 55.499 56.100 0.093 0.000 1.142 161 R CB 0.361 30.730 30.300 0.116 0.000 1.027 161 R HN 0.209 8.519 8.270 0.067 0.000 0.465 162 I N -2.576 118.075 120.570 0.134 0.000 2.769 162 I HA 0.013 4.263 4.170 0.133 0.000 0.285 162 I C -1.543 174.740 176.117 0.277 0.000 1.173 162 I CA -1.376 60.026 61.300 0.169 0.000 1.389 162 I CB -0.873 37.221 38.000 0.157 0.000 1.404 162 I HN 0.156 8.431 8.210 0.110 0.000 0.544 163 P HA 0.162 4.687 4.420 0.175 0.000 0.269 163 P C -1.926 175.547 177.300 0.288 0.000 1.209 163 P CA 0.372 63.579 63.100 0.180 0.000 0.776 163 P CB 0.366 32.093 31.700 0.044 0.000 0.876 164 Y N -1.029 119.309 120.300 0.064 0.000 3.193 164 Y HA 0.177 4.712 4.550 -0.024 0.000 0.256 164 Y C -0.686 175.180 175.900 -0.057 0.000 2.210 164 Y CA -1.740 56.397 58.100 0.061 0.000 0.989 164 Y CB 0.894 39.542 38.460 0.314 0.000 1.988 164 Y HN -0.010 8.049 8.280 -0.367 0.000 0.441 165 K N -0.305 120.095 120.400 -0.000 0.000 3.071 165 K HA -0.369 3.027 4.320 -1.539 0.000 0.265 165 K C -1.530 174.805 176.600 -0.442 0.000 1.060 165 K CA 0.767 56.639 56.287 -0.691 0.000 0.767 165 K CB -0.780 31.188 32.500 -0.886 0.000 1.241 165 K HN 0.321 9.173 8.250 1.003 0.000 0.486 166 D N -3.591 116.677 120.400 -0.220 0.000 3.710 166 D HA 0.051 4.605 4.640 -0.144 0.000 0.274 166 D C -1.170 175.037 176.300 -0.155 0.000 1.572 166 D CA 0.181 54.081 54.000 -0.167 0.000 0.782 166 D CB 0.735 41.437 40.800 -0.164 0.000 1.393 166 D HN -0.168 8.102 8.370 -0.144 0.014 0.671 167 T N -1.608 112.816 114.554 -0.217 0.000 3.827 167 T HA 0.021 4.323 4.350 -0.080 0.000 0.307 167 T C -1.232 173.383 174.700 -0.141 0.000 0.930 167 T CA 0.672 62.618 62.100 -0.255 0.000 1.171 167 T CB 0.523 69.145 68.868 -0.411 0.000 1.092 167 T HN -0.230 7.953 8.240 -0.095 0.000 0.489 168 F N 0.603 120.691 119.950 0.230 0.000 2.443 168 F HA 0.303 4.852 4.527 0.037 0.000 0.369 168 F C -1.332 174.370 175.800 -0.164 0.000 1.090 168 F CA -1.577 56.433 58.000 0.018 0.000 1.129 168 F CB -0.462 38.477 39.000 -0.102 0.000 1.367 168 F HN -0.452 7.031 8.300 -1.362 0.000 0.465 169 W N 2.176 123.534 121.300 0.096 0.000 1.767 169 W HA 0.008 4.738 4.660 0.116 0.000 0.154 169 W C -0.045 176.503 176.519 0.049 0.000 0.743 169 W CA 0.941 58.331 57.345 0.074 0.000 0.867 169 W CB 1.614 31.084 29.460 0.017 0.000 0.673 169 W HN 0.287 8.614 8.180 0.244 0.000 0.612 170 K N -0.845 119.702 120.400 0.245 0.000 3.747 170 K HA 0.455 4.858 4.320 0.138 0.000 0.286 170 K C -0.075 176.587 176.600 0.102 0.000 1.421 170 K CA 0.195 56.571 56.287 0.148 0.000 1.450 170 K CB 1.286 33.859 32.500 0.123 0.000 2.881 170 K HN -0.362 8.031 8.250 0.239 0.000 0.779 171 G N 0.000 108.849 108.800 0.082 0.000 5.446 171 G HA2 0.000 nan 3.960 nan 0.000 0.244 171 G HA3 0.000 3.993 3.960 0.054 0.000 0.244 171 G CA 0.000 45.138 45.100 0.063 0.000 0.502 171 G HN 0.000 8.338 8.290 0.080 0.000 0.925