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 1x0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGISL KYTAARLHEK GVLLEIEDLQ VNQFKNVIFE ISPTEEVGDF DATA SEQUENCE EVKAKFMGVQ METFMLHYQD LLQLQYEGVA VMKLFDRAKV NVNLLIFLLN DATA SEQUENCE KKFYGKSGPS SG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.553 116.251 115.700 -0.002 0.000 2.694 2 S HA 0.115 4.584 4.470 -0.001 0.000 0.225 2 S C -0.101 174.498 174.600 -0.001 0.000 1.012 2 S CA -0.008 58.192 58.200 -0.001 0.000 0.896 2 S CB 0.579 63.778 63.200 -0.001 0.000 0.838 2 S HN -0.326 7.983 8.310 -0.002 0.000 0.604 3 S N 4.058 119.758 115.700 -0.001 0.000 3.232 3 S HA -0.093 4.377 4.470 -0.000 0.000 0.298 3 S C -0.833 173.767 174.600 -0.001 0.000 1.159 3 S CA 0.300 58.500 58.200 -0.001 0.000 1.240 3 S CB -0.387 62.812 63.200 -0.001 0.000 1.584 3 S HN -0.159 8.151 8.310 -0.001 0.000 0.558 4 G N 3.083 111.883 108.800 -0.000 0.000 2.684 4 G HA2 0.168 4.128 3.960 -0.001 0.000 0.289 4 G HA3 0.168 4.128 3.960 -0.001 0.000 0.289 4 G C -1.265 173.635 174.900 0.001 0.000 1.416 4 G CA -0.048 45.052 45.100 -0.000 0.000 1.235 4 G HN -0.332 7.942 8.290 0.000 0.016 0.576 5 S N 3.059 118.759 115.700 0.001 0.000 2.465 5 S HA -0.033 4.440 4.470 0.004 0.000 0.307 5 S C -0.096 174.506 174.600 0.004 0.000 1.187 5 S CA 0.789 58.990 58.200 0.002 0.000 1.141 5 S CB -0.135 63.066 63.200 0.001 0.000 1.108 5 S HN 0.107 8.417 8.310 -0.001 0.000 0.525 6 S N 4.870 120.574 115.700 0.008 0.000 2.607 6 S HA 0.233 4.708 4.470 0.009 0.000 0.303 6 S C -0.262 174.351 174.600 0.022 0.000 1.086 6 S CA 0.088 58.295 58.200 0.012 0.000 0.995 6 S CB 1.475 64.682 63.200 0.013 0.000 1.084 6 S HN -0.068 8.247 8.310 0.008 0.000 0.507 7 G N 0.993 109.813 108.800 0.032 0.000 2.545 7 G HA2 -0.187 3.815 3.960 0.071 0.000 0.211 7 G HA3 -0.187 3.800 3.960 0.046 0.000 0.211 7 G C -1.235 173.697 174.900 0.053 0.000 1.167 7 G CA -0.637 44.494 45.100 0.051 0.000 1.151 7 G HN 0.100 8.407 8.290 0.028 0.000 0.581 8 I N 1.019 121.622 120.570 0.055 0.000 9.040 8 I HA -0.335 3.866 4.170 0.052 0.000 0.126 8 I C -1.259 174.910 176.117 0.086 0.000 1.858 8 I CA -0.283 61.050 61.300 0.054 0.000 2.052 8 I CB 0.340 38.355 38.000 0.026 0.000 3.929 8 I HN 0.176 8.417 8.210 0.053 0.000 0.174 9 S N 3.243 119.001 115.700 0.097 0.000 2.499 9 S HA 0.011 4.676 4.470 0.213 -0.068 0.279 9 S C -0.371 174.299 174.600 0.117 0.000 1.219 9 S CA -0.468 57.822 58.200 0.149 0.000 1.062 9 S CB 1.055 64.345 63.200 0.150 0.000 0.978 9 S HN -0.220 8.136 8.310 0.077 0.000 0.489 10 L N 4.898 126.211 121.223 0.150 0.000 2.490 10 L HA -0.043 4.291 4.340 -0.010 0.000 0.274 10 L C -0.265 176.672 176.870 0.111 0.000 1.201 10 L CA 1.034 55.921 54.840 0.078 0.000 0.869 10 L CB 1.062 43.165 42.059 0.074 0.000 1.123 10 L HN 0.315 8.693 8.230 0.247 0.000 0.484 11 K N 2.550 122.947 120.400 -0.006 0.000 2.483 11 K HA 0.540 5.105 4.320 0.123 -0.172 0.256 11 K C -0.960 175.591 176.600 -0.082 0.000 0.961 11 K CA -1.244 55.052 56.287 0.015 0.000 0.873 11 K CB 0.913 33.403 32.500 -0.017 0.000 1.107 11 K HN -0.094 8.090 8.250 -0.109 0.000 0.432 12 Y N 5.006 125.391 120.300 0.142 0.000 2.477 12 Y HA 0.178 4.793 4.550 0.108 0.000 0.347 12 Y C -1.323 174.687 175.900 0.183 0.000 0.981 12 Y CA -1.225 56.962 58.100 0.146 0.000 1.033 12 Y CB 4.441 42.990 38.460 0.149 0.000 1.245 12 Y HN 0.608 9.078 8.280 0.317 0.000 0.455 13 T N 1.483 116.266 114.554 0.381 0.000 2.904 13 T HA 0.145 4.727 4.350 0.190 -0.118 0.290 13 T C 0.587 175.482 174.700 0.325 0.000 1.018 13 T CA -1.847 60.414 62.100 0.268 0.000 1.075 13 T CB 1.059 70.049 68.868 0.205 0.000 0.986 13 T HN 0.289 8.789 8.240 0.434 0.000 0.523 14 A N 3.922 126.891 122.820 0.249 0.000 1.908 14 A HA -0.372 4.187 4.320 0.397 0.000 0.218 14 A C 1.289 179.144 177.584 0.452 0.000 1.181 14 A CA 3.628 55.807 52.037 0.237 0.000 0.627 14 A CB -0.566 18.285 19.000 -0.248 0.000 0.818 14 A HN 0.982 9.102 8.150 0.131 0.109 0.445 15 A N -2.708 120.396 122.820 0.473 0.000 1.933 15 A HA -0.350 4.354 4.320 0.640 0.000 0.218 15 A C 1.821 179.615 177.584 0.349 0.000 1.175 15 A CA 2.625 54.947 52.037 0.475 0.000 0.628 15 A CB -0.714 18.473 19.000 0.313 0.000 0.814 15 A HN -0.318 8.038 8.150 0.357 0.009 0.444 16 R N -1.494 119.177 120.500 0.284 0.000 2.070 16 R HA -0.284 4.159 4.340 0.171 0.000 0.233 16 R C 2.462 178.830 176.300 0.114 0.000 1.137 16 R CA 2.834 59.052 56.100 0.196 0.000 0.945 16 R CB -0.346 30.113 30.300 0.265 0.000 0.845 16 R HN -0.684 7.654 8.270 0.301 0.113 0.430 17 L N -2.774 118.529 121.223 0.133 0.000 2.131 17 L HA -0.312 4.002 4.340 -0.043 0.000 0.210 17 L C 2.800 179.768 176.870 0.164 0.000 1.092 17 L CA 3.121 58.004 54.840 0.073 0.000 0.759 17 L CB -0.628 41.467 42.059 0.060 0.000 0.903 17 L HN -0.512 7.840 8.230 0.204 0.000 0.435 18 H N 0.552 119.741 119.070 0.198 0.000 2.363 18 H HA -0.120 4.793 4.556 0.178 -0.250 0.301 18 H C 2.010 177.386 175.328 0.081 0.000 1.074 18 H CA 3.094 59.258 56.048 0.193 0.000 1.354 18 H CB 0.638 30.575 29.762 0.293 0.000 1.397 18 H HN -0.179 8.261 8.280 0.454 0.112 0.516 19 E N -1.243 118.988 120.200 0.051 0.000 2.051 19 E HA -0.265 4.011 4.350 -0.123 0.000 0.192 19 E C 1.946 178.510 176.600 -0.060 0.000 0.991 19 E CA 2.088 58.465 56.400 -0.038 0.000 0.799 19 E CB -0.138 29.588 29.700 0.042 0.000 0.748 19 E HN -0.017 8.353 8.360 0.190 0.104 0.449 20 K N -3.785 116.600 120.400 -0.025 0.000 2.097 20 K HA -0.165 4.142 4.320 -0.022 0.000 0.206 20 K C 1.055 177.629 176.600 -0.044 0.000 1.049 20 K CA 1.222 57.491 56.287 -0.029 0.000 0.933 20 K CB 0.608 33.087 32.500 -0.034 0.000 0.717 20 K HN -0.280 7.973 8.250 0.005 0.000 0.442 21 G N -4.584 104.181 108.800 -0.057 0.000 2.336 21 G HA2 -0.275 3.618 3.960 -0.112 0.000 0.194 21 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.194 21 G C 0.445 175.332 174.900 -0.022 0.000 0.999 21 G CA 0.078 45.139 45.100 -0.065 0.000 0.669 21 G HN -0.518 7.645 8.290 -0.045 0.101 0.482 22 V N 0.584 120.495 119.914 -0.005 0.000 2.214 22 V HA -0.379 3.739 4.120 -0.004 0.000 0.247 22 V C 0.108 176.218 176.094 0.026 0.000 1.051 22 V CA 3.644 65.944 62.300 0.000 0.000 1.003 22 V CB 0.167 31.977 31.823 -0.022 0.000 0.635 22 V HN -0.456 7.668 8.190 -0.011 0.059 0.447 23 L N -2.964 118.306 121.223 0.077 0.000 2.410 23 L HA -0.122 4.255 4.340 0.063 0.000 0.273 23 L C 0.443 177.482 176.870 0.282 0.000 1.144 23 L CA 0.245 55.177 54.840 0.154 0.000 0.863 23 L CB 0.099 42.297 42.059 0.230 0.000 1.140 23 L HN -0.614 7.541 8.230 0.079 0.122 0.463 24 L N 6.471 127.822 121.223 0.214 0.000 2.056 24 L HA -0.061 4.407 4.340 0.215 0.000 0.202 24 L C 0.331 177.393 176.870 0.320 0.000 1.086 24 L CA 2.116 57.092 54.840 0.226 0.000 0.758 24 L CB 0.708 42.834 42.059 0.111 0.000 0.912 24 L HN 0.323 8.533 8.230 0.134 0.101 0.446 25 E N -7.671 112.684 120.200 0.258 0.000 2.449 25 E HA 0.210 4.809 4.350 0.416 0.000 0.278 25 E C -2.442 174.312 176.600 0.258 0.000 1.059 25 E CA -0.903 55.669 56.400 0.286 0.000 0.854 25 E CB 4.245 34.033 29.700 0.147 0.000 1.465 25 E HN -0.819 7.654 8.360 0.189 0.000 0.462 26 I N -1.425 119.304 120.570 0.264 0.000 2.500 26 I HA 0.232 4.458 4.170 0.094 0.000 0.286 26 I C -0.772 175.408 176.117 0.104 0.000 1.063 26 I CA -0.864 60.521 61.300 0.142 0.000 1.062 26 I CB 2.519 40.565 38.000 0.076 0.000 1.223 26 I HN 0.592 8.985 8.210 0.305 0.000 0.435 27 E N 8.890 129.126 120.200 0.059 0.000 2.323 27 E HA -0.171 4.208 4.350 0.047 0.000 0.313 27 E C -1.522 175.094 176.600 0.026 0.000 1.236 27 E CA 1.626 58.051 56.400 0.040 0.000 1.333 27 E CB -1.145 28.570 29.700 0.026 0.000 1.138 27 E HN 0.198 8.484 8.360 0.050 0.104 0.492 28 D N -0.012 120.412 120.400 0.039 0.000 1.356 28 D HA -0.002 4.650 4.640 0.019 0.000 0.782 28 D C -1.145 175.186 176.300 0.052 0.000 0.612 28 D CA 1.377 55.391 54.000 0.024 0.000 1.278 28 D CB 1.581 42.369 40.800 -0.020 0.000 1.260 28 D HN 0.256 8.608 8.370 0.064 0.056 0.451 29 L N -0.073 121.202 121.223 0.087 0.000 2.286 29 L HA 0.454 4.856 4.340 0.104 0.000 0.265 29 L C -1.562 175.413 176.870 0.175 0.000 1.012 29 L CA -1.381 53.539 54.840 0.133 0.000 0.818 29 L CB 2.615 44.769 42.059 0.158 0.000 1.337 29 L HN -0.729 7.555 8.230 0.090 0.000 0.438 30 Q N -2.960 116.930 119.800 0.149 0.000 2.166 30 Q HA 0.100 4.466 4.340 0.042 0.000 0.226 30 Q C 1.526 177.521 176.000 -0.007 0.000 0.989 30 Q CA -0.550 55.292 55.803 0.064 0.000 0.966 30 Q CB 2.344 31.095 28.738 0.022 0.000 1.173 30 Q HN 0.035 8.389 8.270 0.139 0.000 0.509 31 V N 0.161 119.915 119.914 -0.267 0.000 2.255 31 V HA -0.475 2.760 4.120 -1.475 0.000 0.247 31 V C 1.692 177.612 176.094 -0.289 0.000 1.051 31 V CA 4.742 66.662 62.300 -0.633 0.000 1.018 31 V CB -0.056 31.503 31.823 -0.440 0.000 0.641 31 V HN 0.421 8.496 8.190 -0.192 0.000 0.445 32 N N -2.652 115.994 118.700 -0.091 0.000 2.364 32 N HA -0.254 4.488 4.740 0.003 0.000 0.183 32 N C 1.897 177.457 175.510 0.083 0.000 1.022 32 N CA 2.717 55.769 53.050 0.004 0.000 0.883 32 N CB -1.096 37.395 38.487 0.007 0.000 0.965 32 N HN 0.370 8.697 8.380 -0.089 0.000 0.438 33 Q N -0.515 119.366 119.800 0.135 0.000 2.311 33 Q HA -0.164 4.252 4.340 0.127 0.000 0.203 33 Q C 2.160 178.333 176.000 0.289 0.000 0.954 33 Q CA 2.184 58.100 55.803 0.189 0.000 0.885 33 Q CB -0.393 28.456 28.738 0.186 0.000 0.963 33 Q HN -0.688 7.482 8.270 0.103 0.162 0.471 34 F N -0.197 119.766 119.950 0.022 0.000 2.236 34 F HA -0.300 4.263 4.527 0.060 0.000 0.302 34 F C 1.726 177.562 175.800 0.060 0.000 1.073 34 F CA 1.861 59.888 58.000 0.045 0.000 1.336 34 F CB -0.967 38.051 39.000 0.030 0.000 1.040 34 F HN -0.165 8.286 8.300 0.522 0.162 0.507 35 K N -2.245 118.295 120.400 0.233 0.000 2.152 35 K HA -0.293 4.118 4.320 0.152 0.000 0.206 35 K C 0.667 177.317 176.600 0.083 0.000 1.048 35 K CA 2.333 58.703 56.287 0.140 0.000 0.933 35 K CB 0.012 32.573 32.500 0.102 0.000 0.721 35 K HN -0.662 7.692 8.250 0.233 0.036 0.447 36 N N -2.873 115.870 118.700 0.071 0.000 2.378 36 N HA 0.052 4.784 4.740 -0.013 0.000 0.243 36 N C -1.025 174.482 175.510 -0.006 0.000 1.137 36 N CA -0.185 52.871 53.050 0.009 0.000 0.862 36 N CB 0.037 38.521 38.487 -0.005 0.000 1.116 36 N HN -0.196 8.102 8.380 0.107 0.147 0.499 37 V N -1.166 118.748 119.914 -0.001 0.000 2.612 37 V HA 0.205 4.310 4.120 -0.025 0.000 0.301 37 V C -2.589 173.422 176.094 -0.139 0.000 1.059 37 V CA -1.031 61.226 62.300 -0.072 0.000 0.886 37 V CB 2.368 34.103 31.823 -0.146 0.000 1.007 37 V HN -0.455 7.654 8.190 0.030 0.098 0.426 38 I N 6.191 126.641 120.570 -0.201 0.000 2.545 38 I HA 0.466 4.746 4.170 -0.010 -0.116 0.292 38 I C -2.699 173.273 176.117 -0.242 0.000 1.040 38 I CA -1.719 59.509 61.300 -0.120 0.000 1.068 38 I CB 3.674 41.662 38.000 -0.020 0.000 1.251 38 I HN 0.325 8.424 8.210 -0.185 0.000 0.424 39 F N 7.212 127.240 119.950 0.130 0.000 2.436 39 F HA 0.330 5.023 4.527 0.140 -0.082 0.340 39 F C -1.529 174.366 175.800 0.159 0.000 1.113 39 F CA -1.504 56.584 58.000 0.146 0.000 1.022 39 F CB 2.869 41.958 39.000 0.149 0.000 1.128 39 F HN 1.062 9.434 8.300 0.301 0.109 0.466 40 E N 4.662 125.057 120.200 0.325 0.000 2.063 40 E HA 0.624 5.299 4.350 0.231 -0.187 0.265 40 E C -1.157 175.611 176.600 0.280 0.000 0.919 40 E CA -1.887 54.662 56.400 0.248 0.000 0.756 40 E CB 2.045 31.845 29.700 0.168 0.000 1.120 40 E HN 0.989 9.440 8.360 0.327 0.105 0.414 41 I N 9.423 130.181 120.570 0.314 0.000 2.291 41 I HA 0.346 4.871 4.170 0.274 -0.190 0.290 41 I C -1.040 175.303 176.117 0.376 0.000 1.050 41 I CA -0.726 60.780 61.300 0.343 0.000 1.245 41 I CB 0.106 38.375 38.000 0.448 0.000 1.405 41 I HN 0.549 8.950 8.210 0.318 0.000 0.478 42 S N 8.290 124.144 115.700 0.256 0.000 2.489 42 S HA 0.395 5.026 4.470 0.267 0.000 0.277 42 S C -1.912 172.825 174.600 0.228 0.000 1.230 42 S CA -2.249 56.092 58.200 0.234 0.000 1.053 42 S CB -0.355 62.935 63.200 0.151 0.000 0.955 42 S HN -0.130 8.306 8.310 0.210 0.000 0.488 43 P HA 0.158 4.711 4.420 0.221 0.000 0.277 43 P C -1.219 176.159 177.300 0.130 0.000 1.276 43 P CA -0.459 62.838 63.100 0.329 0.000 0.788 43 P CB 0.806 32.804 31.700 0.498 0.000 1.114 44 T N -2.684 111.911 114.554 0.067 0.000 2.901 44 T HA 0.137 4.483 4.350 -0.008 0.000 0.293 44 T C 0.070 174.758 174.700 -0.020 0.000 1.084 44 T CA -2.289 59.795 62.100 -0.028 0.000 1.008 44 T CB 2.130 70.906 68.868 -0.153 0.000 1.170 44 T HN -0.266 8.045 8.240 0.118 0.000 0.509 45 E N 0.407 120.585 120.200 -0.036 0.000 2.152 45 E HA -0.102 4.243 4.350 -0.009 0.000 0.192 45 E C 0.310 176.875 176.600 -0.058 0.000 0.983 45 E CA 1.278 57.659 56.400 -0.031 0.000 0.818 45 E CB 0.327 30.010 29.700 -0.028 0.000 0.758 45 E HN 0.394 8.728 8.360 -0.044 0.000 0.467 46 E N -2.034 118.109 120.200 -0.095 0.000 2.292 46 E HA 0.161 4.457 4.350 -0.090 0.000 0.258 46 E C -0.741 175.757 176.600 -0.170 0.000 1.115 46 E CA -1.080 55.250 56.400 -0.116 0.000 0.929 46 E CB 1.635 31.266 29.700 -0.115 0.000 1.161 46 E HN -0.485 7.793 8.360 -0.107 0.018 0.453 47 V N 1.603 121.416 119.914 -0.169 0.000 2.328 47 V HA 0.068 4.037 4.120 -0.252 0.000 0.278 47 V C -0.600 175.368 176.094 -0.210 0.000 1.021 47 V CA -0.090 62.077 62.300 -0.221 0.000 0.838 47 V CB -0.041 31.647 31.823 -0.225 0.000 0.999 47 V HN 0.182 8.294 8.190 -0.129 0.000 0.447 48 G N 6.648 115.232 108.800 -0.360 0.000 3.288 48 G HA2 -0.116 3.872 3.960 0.046 0.000 0.195 48 G HA3 -0.116 3.864 3.960 0.033 0.000 0.195 48 G C -1.952 172.676 174.900 -0.453 0.000 1.093 48 G CA -0.211 44.790 45.100 -0.164 0.000 0.852 48 G HN 0.251 8.171 8.290 -0.618 0.000 0.453 49 D N 2.686 122.666 120.400 -0.701 0.000 2.225 49 D HA 0.223 4.647 4.640 -0.554 -0.116 0.249 49 D C -1.580 174.072 176.300 -1.080 0.000 1.052 49 D CA -0.475 53.084 54.000 -0.735 0.000 0.909 49 D CB 1.467 41.948 40.800 -0.531 0.000 1.186 49 D HN -0.216 7.820 8.370 -0.557 0.000 0.431 50 F N -0.080 119.762 119.950 -0.180 0.000 2.613 50 F HA 0.129 4.495 4.527 -0.267 0.000 0.310 50 F C -1.732 173.962 175.800 -0.177 0.000 1.085 50 F CA -1.262 56.592 58.000 -0.244 0.000 0.945 50 F CB 4.056 42.847 39.000 -0.348 0.000 1.298 50 F HN -0.432 7.733 8.300 -0.226 0.000 0.455 51 E N 1.556 121.786 120.200 0.051 0.000 2.134 51 E HA 0.360 4.852 4.350 0.048 -0.114 0.278 51 E C -1.243 175.441 176.600 0.139 0.000 0.959 51 E CA -1.103 55.342 56.400 0.074 0.000 0.783 51 E CB 2.264 32.011 29.700 0.078 0.000 1.095 51 E HN 0.247 8.627 8.360 0.035 0.000 0.399 52 V N 6.956 126.991 119.914 0.202 0.000 2.326 52 V HA 0.161 4.431 4.120 0.251 0.000 0.281 52 V C -2.251 174.094 176.094 0.417 0.000 1.015 52 V CA -0.840 61.636 62.300 0.293 0.000 0.823 52 V CB 0.126 32.129 31.823 0.298 0.000 1.009 52 V HN 0.862 9.166 8.190 0.190 0.000 0.436 53 K N 7.836 128.455 120.400 0.365 0.000 2.316 53 K HA 0.387 4.927 4.320 0.366 0.000 0.251 53 K C -2.585 174.232 176.600 0.362 0.000 0.934 53 K CA -2.189 54.297 56.287 0.332 0.000 0.802 53 K CB 4.310 36.937 32.500 0.212 0.000 1.171 53 K HN 0.233 8.678 8.250 0.325 0.000 0.426 54 A N 5.475 128.449 122.820 0.257 0.000 2.277 54 A HA 0.215 4.622 4.320 0.145 0.000 0.318 54 A C -1.155 176.433 177.584 0.008 0.000 1.339 54 A CA -1.330 50.778 52.037 0.118 0.000 0.875 54 A CB 0.958 20.007 19.000 0.082 0.000 1.158 54 A HN 0.415 8.654 8.150 0.149 0.000 0.514 55 K N 5.316 125.721 120.400 0.008 0.000 2.430 55 K HA -0.163 4.182 4.320 0.042 0.000 0.280 55 K C -0.666 176.002 176.600 0.113 0.000 1.063 55 K CA 1.428 57.734 56.287 0.031 0.000 1.071 55 K CB 0.576 33.076 32.500 -0.001 0.000 0.899 55 K HN -0.226 8.020 8.250 -0.006 0.000 0.473 56 F N 3.768 123.647 119.950 -0.118 0.000 1.781 56 F HA 0.091 4.548 4.527 -0.117 0.000 0.267 56 F C 0.143 175.892 175.800 -0.085 0.000 1.142 56 F CA 0.939 58.869 58.000 -0.117 0.000 1.284 56 F CB 1.650 40.563 39.000 -0.144 0.000 1.728 56 F HN 0.326 8.687 8.300 0.100 0.000 0.437 57 M N -1.384 118.285 119.600 0.116 0.000 2.740 57 M HA 0.104 4.585 4.480 0.002 0.000 0.253 57 M C -0.207 176.099 176.300 0.010 0.000 1.341 57 M CA 0.799 56.122 55.300 0.039 0.000 1.176 57 M CB 1.522 34.154 32.600 0.053 0.000 1.310 57 M HN 0.149 8.525 8.290 0.143 0.000 0.531 58 G N 1.121 109.931 108.800 0.016 0.000 3.002 58 G HA2 -0.231 3.738 3.960 0.014 0.000 0.224 58 G HA3 -0.231 3.731 3.960 0.003 0.000 0.224 58 G C -0.884 174.021 174.900 0.008 0.000 1.013 58 G CA -0.516 44.590 45.100 0.009 0.000 1.200 58 G HN -0.078 8.229 8.290 0.029 0.000 0.589 59 V N -1.553 118.365 119.914 0.008 0.000 2.322 59 V HA 0.112 4.234 4.120 0.004 0.000 0.258 59 V C -0.633 175.472 176.094 0.019 0.000 1.074 59 V CA -1.186 61.117 62.300 0.006 0.000 0.909 59 V CB -0.093 31.726 31.823 -0.007 0.000 1.090 59 V HN -0.239 7.957 8.190 0.009 0.000 0.486 60 Q N 5.476 125.286 119.800 0.017 0.000 2.217 60 Q HA 0.147 4.503 4.340 0.027 0.000 0.226 60 Q C 0.369 176.381 176.000 0.020 0.000 0.875 60 Q CA 0.213 56.028 55.803 0.021 0.000 0.974 60 Q CB 0.179 28.927 28.738 0.016 0.000 1.079 60 Q HN 0.630 8.907 8.270 0.012 0.000 0.463 61 M N -1.887 117.725 119.600 0.021 0.000 2.653 61 M HA 0.016 4.507 4.480 0.018 0.000 0.259 61 M C -0.199 176.118 176.300 0.029 0.000 1.244 61 M CA 0.957 56.270 55.300 0.021 0.000 1.163 61 M CB 1.355 33.966 32.600 0.017 0.000 1.309 61 M HN -0.231 7.972 8.290 0.022 0.099 0.509 62 E N -1.514 118.710 120.200 0.039 0.000 2.429 62 E HA 0.214 4.592 4.350 0.046 0.000 0.280 62 E C -1.901 174.747 176.600 0.079 0.000 1.068 62 E CA 0.005 56.437 56.400 0.055 0.000 0.837 62 E CB 2.271 32.007 29.700 0.061 0.000 1.357 62 E HN -0.426 7.956 8.360 0.037 0.000 0.455 63 T N 0.231 114.847 114.554 0.104 0.000 2.933 63 T HA 0.265 4.720 4.350 0.175 0.000 0.305 63 T C -1.329 173.502 174.700 0.219 0.000 1.092 63 T CA -0.306 61.888 62.100 0.156 0.000 1.008 63 T CB 1.881 70.821 68.868 0.121 0.000 1.102 63 T HN 0.049 8.340 8.240 0.086 0.000 0.469 64 F N 6.783 126.830 119.950 0.162 0.000 2.541 64 F HA 0.013 4.631 4.527 0.152 0.000 0.378 64 F C -1.171 174.693 175.800 0.107 0.000 1.068 64 F CA 0.673 58.784 58.000 0.184 0.000 1.199 64 F CB 0.959 40.178 39.000 0.365 0.000 1.091 64 F HN 0.273 8.855 8.300 0.470 0.000 0.555 65 M N 6.372 125.695 119.600 -0.461 0.000 2.359 65 M HA 0.535 5.057 4.480 -0.186 -0.153 0.322 65 M C -1.021 174.967 176.300 -0.520 0.000 1.166 65 M CA -0.345 54.733 55.300 -0.371 0.000 1.067 65 M CB 2.336 34.759 32.600 -0.295 0.000 1.523 65 M HN 0.095 8.041 8.290 -0.573 0.000 0.467 66 L N 1.426 122.513 121.223 -0.227 0.000 2.555 66 L HA 0.415 4.650 4.340 -0.175 0.000 0.264 66 L C -2.278 174.647 176.870 0.091 0.000 0.972 66 L CA -0.205 54.585 54.840 -0.084 0.000 0.876 66 L CB 3.216 45.291 42.059 0.028 0.000 1.216 66 L HN 0.322 8.459 8.230 -0.155 0.000 0.415 67 H N 7.286 126.362 119.070 0.010 0.000 2.581 67 H HA 0.134 4.832 4.556 0.015 -0.133 0.369 67 H C 0.277 175.731 175.328 0.210 0.000 1.351 67 H CA -0.563 55.521 56.048 0.060 0.000 1.434 67 H CB 2.468 32.232 29.762 0.003 0.000 1.558 67 H HN 0.073 8.405 8.280 0.088 0.000 0.608 68 Y N 1.258 121.741 120.300 0.305 0.000 2.436 68 Y HA -0.140 4.561 4.550 0.252 0.000 0.288 68 Y C 0.864 176.802 175.900 0.065 0.000 1.112 68 Y CA 2.693 60.924 58.100 0.218 0.000 1.220 68 Y CB 0.730 39.358 38.460 0.279 0.000 1.073 68 Y HN 0.244 8.878 8.280 0.590 0.000 0.552 69 Q N -0.663 119.112 119.800 -0.043 0.000 2.119 69 Q HA -0.363 3.873 4.340 -0.172 0.000 0.201 69 Q C 1.858 177.785 176.000 -0.122 0.000 0.972 69 Q CA 3.680 59.394 55.803 -0.148 0.000 0.847 69 Q CB -0.412 28.204 28.738 -0.202 0.000 0.903 69 Q HN 0.151 8.381 8.270 -0.066 0.000 0.433 70 D N -1.307 119.062 120.400 -0.053 0.000 2.117 70 D HA -0.249 4.373 4.640 -0.030 0.000 0.197 70 D C 2.519 178.790 176.300 -0.048 0.000 0.987 70 D CA 3.240 57.226 54.000 -0.025 0.000 0.829 70 D CB -0.774 40.042 40.800 0.027 0.000 0.961 70 D HN 0.252 8.617 8.370 -0.007 0.000 0.460 71 L N -2.191 118.986 121.223 -0.076 0.000 2.131 71 L HA -0.305 3.999 4.340 -0.060 0.000 0.210 71 L C 2.063 178.843 176.870 -0.149 0.000 1.092 71 L CA 2.567 57.342 54.840 -0.108 0.000 0.759 71 L CB -0.212 41.767 42.059 -0.134 0.000 0.903 71 L HN -0.652 7.544 8.230 -0.056 0.000 0.435 72 L N -2.576 118.517 121.223 -0.217 0.000 2.179 72 L HA -0.230 4.013 4.340 -0.162 0.000 0.208 72 L C 2.466 179.295 176.870 -0.068 0.000 1.096 72 L CA 2.413 57.147 54.840 -0.177 0.000 0.779 72 L CB -0.387 41.527 42.059 -0.241 0.000 0.922 72 L HN -0.721 7.236 8.230 -0.261 0.117 0.443 73 Q N -0.197 119.568 119.800 -0.059 0.000 2.170 73 Q HA -0.312 4.036 4.340 0.013 0.000 0.203 73 Q C 2.845 178.869 176.000 0.040 0.000 0.976 73 Q CA 3.434 59.236 55.803 -0.001 0.000 0.858 73 Q CB -0.078 28.651 28.738 -0.015 0.000 0.907 73 Q HN -0.102 8.022 8.270 -0.088 0.093 0.433 74 L N -2.367 118.859 121.223 0.006 0.000 2.156 74 L HA -0.206 4.142 4.340 0.014 0.000 0.208 74 L C 2.393 179.269 176.870 0.010 0.000 1.095 74 L CA 2.494 57.338 54.840 0.006 0.000 0.770 74 L CB -0.451 41.601 42.059 -0.012 0.000 0.914 74 L HN -0.557 7.640 8.230 -0.021 0.020 0.439 75 Q N -1.230 118.576 119.800 0.010 0.000 2.167 75 Q HA -0.333 4.003 4.340 -0.008 0.000 0.202 75 Q C 2.713 178.745 176.000 0.055 0.000 0.970 75 Q CA 2.900 58.711 55.803 0.013 0.000 0.855 75 Q CB 0.008 28.745 28.738 -0.001 0.000 0.911 75 Q HN -0.326 7.838 8.270 -0.006 0.102 0.438 76 Y N -1.165 119.108 120.300 -0.046 0.000 2.286 76 Y HA -0.229 4.301 4.550 -0.033 0.000 0.293 76 Y C 1.082 176.964 175.900 -0.029 0.000 1.124 76 Y CA 2.455 60.534 58.100 -0.036 0.000 1.178 76 Y CB 0.322 38.760 38.460 -0.037 0.000 1.010 76 Y HN -0.512 7.851 8.280 0.173 0.021 0.536 77 E N -2.951 117.257 120.200 0.012 0.000 2.051 77 E HA -0.152 4.129 4.350 -0.115 0.000 0.189 77 E C 0.793 177.343 176.600 -0.083 0.000 0.979 77 E CA 1.039 57.407 56.400 -0.054 0.000 0.803 77 E CB 1.145 30.851 29.700 0.010 0.000 0.761 77 E HN -0.443 7.974 8.360 0.095 0.000 0.451 78 G N -3.315 105.454 108.800 -0.052 0.000 2.624 78 G HA2 -0.249 3.675 3.960 -0.059 0.000 0.190 78 G HA3 -0.249 3.675 3.960 -0.060 0.000 0.190 78 G C -0.658 174.222 174.900 -0.034 0.000 1.008 78 G CA -0.224 44.845 45.100 -0.053 0.000 0.731 78 G HN -0.045 8.118 8.290 -0.027 0.111 0.478 79 V N 3.762 123.662 119.914 -0.024 0.000 2.450 79 V HA -0.324 3.785 4.120 -0.019 0.000 0.264 79 V C -0.880 175.201 176.094 -0.021 0.000 0.996 79 V CA 1.477 63.766 62.300 -0.018 0.000 1.138 79 V CB -0.634 31.182 31.823 -0.011 0.000 1.051 79 V HN -0.524 7.654 8.190 -0.020 0.000 0.470 80 A N 6.983 129.790 122.820 -0.023 0.000 1.975 80 A HA -0.015 4.289 4.320 -0.027 0.000 0.215 80 A C -0.797 176.774 177.584 -0.021 0.000 1.170 80 A CA 1.434 53.456 52.037 -0.024 0.000 0.656 80 A CB 0.633 19.617 19.000 -0.026 0.000 0.821 80 A HN -0.041 8.096 8.150 -0.022 0.000 0.449 81 V N -3.074 116.830 119.914 -0.017 0.000 2.481 81 V HA 0.211 4.438 4.120 -0.015 -0.116 0.286 81 V C -1.097 174.985 176.094 -0.020 0.000 1.042 81 V CA -0.618 61.673 62.300 -0.015 0.000 0.928 81 V CB 0.919 32.737 31.823 -0.008 0.000 0.986 81 V HN -0.785 7.395 8.190 -0.016 0.000 0.462 82 M N 7.470 127.053 119.600 -0.029 0.000 2.167 82 M HA 0.243 4.706 4.480 -0.028 0.000 0.333 82 M C -2.065 174.200 176.300 -0.058 0.000 1.030 82 M CA -1.046 54.230 55.300 -0.038 0.000 0.963 82 M CB 2.915 35.488 32.600 -0.044 0.000 1.589 82 M HN 0.360 8.632 8.290 -0.029 0.000 0.431 83 K N 8.295 128.662 120.400 -0.055 0.000 2.273 83 K HA 0.149 4.541 4.320 -0.068 -0.113 0.287 83 K C -0.862 175.646 176.600 -0.154 0.000 1.089 83 K CA -0.501 55.741 56.287 -0.075 0.000 0.909 83 K CB -0.551 31.923 32.500 -0.043 0.000 1.123 83 K HN 0.446 8.673 8.250 -0.037 0.000 0.473 84 L N 7.676 128.755 121.223 -0.241 0.000 2.264 84 L HA 0.275 4.223 4.340 -0.653 0.000 0.289 84 L C -0.334 176.241 176.870 -0.493 0.000 1.044 84 L CA -0.217 54.286 54.840 -0.562 0.000 0.807 84 L CB 1.202 42.874 42.059 -0.645 0.000 1.192 84 L HN 0.804 8.830 8.230 -0.175 0.099 0.425 85 F N 0.596 120.349 119.950 -0.328 0.000 3.084 85 F HA -0.426 3.917 4.527 -0.308 0.000 0.286 85 F C -0.848 174.861 175.800 -0.151 0.000 0.855 85 F CA 0.057 57.897 58.000 -0.268 0.000 1.091 85 F CB -2.925 35.928 39.000 -0.246 0.000 1.177 85 F HN 0.930 8.673 8.300 -0.928 0.000 0.542 86 D N -4.331 116.060 120.400 -0.015 0.000 2.837 86 D HA -0.414 4.214 4.640 -0.019 0.000 0.230 86 D C -0.135 176.170 176.300 0.008 0.000 1.152 86 D CA 1.884 55.882 54.000 -0.004 0.000 0.736 86 D CB 0.212 41.018 40.800 0.009 0.000 1.084 86 D HN 0.276 8.556 8.370 -0.093 0.035 0.429 87 R N -3.077 117.431 120.500 0.012 0.000 5.324 87 R HA 0.125 4.472 4.340 0.012 0.000 0.103 87 R C -0.422 175.890 176.300 0.019 0.000 0.980 87 R CA 0.401 56.512 56.100 0.019 0.000 0.877 87 R CB 1.845 32.157 30.300 0.020 0.000 1.354 87 R HN -0.073 8.056 8.270 -0.003 0.139 0.391 88 A N 1.519 124.360 122.820 0.036 0.000 2.483 88 A HA -0.085 4.263 4.320 0.046 0.000 0.238 88 A C -1.558 176.010 177.584 -0.027 0.000 1.070 88 A CA 0.685 52.738 52.037 0.027 0.000 0.770 88 A CB 0.633 19.684 19.000 0.084 0.000 1.008 88 A HN -0.213 7.984 8.150 0.079 0.000 0.497 89 K N 1.110 121.509 120.400 -0.002 0.000 2.397 89 K HA 1.017 5.547 4.320 -0.045 -0.237 0.253 89 K C -1.277 175.316 176.600 -0.011 0.000 0.932 89 K CA -1.317 54.963 56.287 -0.011 0.000 0.795 89 K CB 3.832 36.348 32.500 0.026 0.000 1.159 89 K HN 0.466 8.738 8.250 0.037 0.000 0.424 90 V N 2.365 122.251 119.914 -0.046 0.000 2.823 90 V HA 0.272 4.483 4.120 -0.015 -0.099 0.312 90 V C -1.694 174.382 176.094 -0.030 0.000 1.072 90 V CA -2.650 59.622 62.300 -0.047 0.000 0.937 90 V CB 3.641 35.399 31.823 -0.108 0.000 1.013 90 V HN 0.148 8.303 8.190 -0.059 0.000 0.430 91 N N 3.991 122.680 118.700 -0.018 0.000 2.442 91 N HA 0.099 4.966 4.740 -0.018 -0.138 0.265 91 N C 1.323 176.817 175.510 -0.025 0.000 1.138 91 N CA -0.308 52.731 53.050 -0.018 0.000 0.956 91 N CB 0.759 39.237 38.487 -0.015 0.000 1.067 91 N HN 0.530 8.788 8.380 -0.010 0.116 0.474 92 V N 6.232 126.129 119.914 -0.028 0.000 2.667 92 V HA -0.347 3.754 4.120 -0.032 0.000 0.252 92 V C 1.539 177.618 176.094 -0.025 0.000 1.065 92 V CA 2.809 65.091 62.300 -0.030 0.000 1.083 92 V CB -0.543 31.260 31.823 -0.033 0.000 0.692 92 V HN 0.813 8.987 8.190 -0.027 0.000 0.468 93 N N -0.216 118.467 118.700 -0.028 0.000 2.331 93 N HA -0.175 4.548 4.740 -0.029 0.000 0.180 93 N C 1.178 176.678 175.510 -0.017 0.000 1.019 93 N CA 2.872 55.902 53.050 -0.033 0.000 0.881 93 N CB 0.255 38.709 38.487 -0.055 0.000 0.972 93 N HN 0.232 8.896 8.380 -0.030 -0.302 0.435 94 L N -3.294 117.927 121.223 -0.004 0.000 2.470 94 L HA 0.086 4.470 4.340 0.073 0.000 0.219 94 L C 1.454 178.368 176.870 0.074 0.000 1.071 94 L CA 1.162 56.028 54.840 0.043 0.000 0.850 94 L CB 0.482 42.545 42.059 0.007 0.000 1.040 94 L HN -0.943 7.298 8.230 -0.015 -0.020 0.475 95 L N 0.994 122.228 121.223 0.018 0.000 2.042 95 L HA -0.313 4.016 4.340 -0.019 0.000 0.210 95 L C 1.399 178.267 176.870 -0.003 0.000 1.076 95 L CA 3.671 58.506 54.840 -0.009 0.000 0.749 95 L CB -0.257 41.781 42.059 -0.036 0.000 0.893 95 L HN 0.503 8.621 8.230 0.000 0.112 0.432 96 I N -2.698 117.884 120.570 0.019 0.000 2.439 96 I HA -0.453 3.715 4.170 -0.002 0.000 0.251 96 I C 1.829 177.976 176.117 0.051 0.000 1.139 96 I CA 3.499 64.813 61.300 0.023 0.000 1.438 96 I CB -0.317 37.689 38.000 0.011 0.000 1.085 96 I HN -0.837 7.385 8.210 0.019 0.000 0.427 97 F N 1.076 120.992 119.950 -0.057 0.000 2.102 97 F HA -0.398 4.102 4.527 -0.045 0.000 0.298 97 F C 1.181 176.952 175.800 -0.049 0.000 1.105 97 F CA 3.344 61.315 58.000 -0.048 0.000 1.239 97 F CB 0.089 39.065 39.000 -0.040 0.000 0.991 97 F HN -0.739 7.581 8.300 0.221 0.113 0.474 98 L N -1.049 120.169 121.223 -0.008 0.000 1.994 98 L HA -0.394 3.849 4.340 -0.163 0.000 0.208 98 L C 1.573 178.378 176.870 -0.109 0.000 1.071 98 L CA 3.807 58.590 54.840 -0.094 0.000 0.745 98 L CB 0.010 42.047 42.059 -0.038 0.000 0.892 98 L HN -0.083 8.213 8.230 0.110 0.000 0.431 99 L N -2.742 118.436 121.223 -0.074 0.000 2.191 99 L HA -0.537 3.869 4.340 0.110 0.000 0.212 99 L C 1.973 178.788 176.870 -0.091 0.000 1.103 99 L CA 3.438 58.249 54.840 -0.048 0.000 0.769 99 L CB -1.093 40.832 42.059 -0.223 0.000 0.908 99 L HN -0.550 7.640 8.230 -0.065 0.000 0.438 100 N N -2.663 115.905 118.700 -0.219 0.000 2.289 100 N HA -0.339 4.090 4.740 -0.518 0.000 0.184 100 N C 0.677 176.139 175.510 -0.079 0.000 1.016 100 N CA 3.159 56.048 53.050 -0.268 0.000 0.872 100 N CB 0.217 38.541 38.487 -0.272 0.000 0.973 100 N HN -0.175 7.960 8.380 -0.204 0.123 0.433 101 K N -4.755 115.560 120.400 -0.142 0.000 2.399 101 K HA 0.056 4.342 4.320 -0.056 0.000 0.196 101 K C 0.851 177.418 176.600 -0.055 0.000 1.117 101 K CA 1.103 57.325 56.287 -0.108 0.000 0.965 101 K CB 1.309 33.682 32.500 -0.212 0.000 0.983 101 K HN -0.390 7.590 8.250 -0.199 0.151 0.531 102 K N -0.768 119.597 120.400 -0.058 0.000 1.979 102 K HA -0.161 4.083 4.320 -0.128 0.000 0.213 102 K C 1.967 178.487 176.600 -0.134 0.000 1.036 102 K CA 1.975 58.191 56.287 -0.119 0.000 0.954 102 K CB 0.021 32.435 32.500 -0.143 0.000 0.743 102 K HN 0.119 8.144 8.250 -0.066 0.185 0.443 103 F N -2.800 117.173 119.950 0.038 0.000 2.149 103 F HA -0.205 4.385 4.527 0.106 0.000 0.294 103 F C 1.285 177.191 175.800 0.176 0.000 1.095 103 F CA 2.221 60.291 58.000 0.118 0.000 1.276 103 F CB 0.350 39.437 39.000 0.146 0.000 1.023 103 F HN -0.923 7.532 8.300 0.259 0.000 0.480 104 Y N 0.352 120.753 120.300 0.168 0.000 2.828 104 Y HA -0.355 4.258 4.550 0.105 0.000 0.364 104 Y C -0.702 175.216 175.900 0.030 0.000 1.277 104 Y CA 2.022 60.166 58.100 0.075 0.000 1.713 104 Y CB -1.932 36.529 38.460 0.001 0.000 1.278 104 Y HN -0.165 8.422 8.280 0.511 0.000 0.502 105 G N 3.564 112.389 108.800 0.042 0.000 3.716 105 G HA2 -0.074 3.889 3.960 0.006 0.000 0.243 105 G HA3 -0.074 3.903 3.960 0.029 0.000 0.243 105 G C -1.299 173.595 174.900 -0.010 0.000 3.921 105 G CA -0.397 44.712 45.100 0.015 0.000 0.492 105 G HN -0.477 7.807 8.290 -0.010 0.000 0.256 106 K N 0.280 120.653 120.400 -0.046 0.000 2.233 106 K HA 0.141 4.446 4.320 -0.026 0.000 0.239 106 K C 0.171 176.756 176.600 -0.024 0.000 1.064 106 K CA -0.439 55.824 56.287 -0.040 0.000 0.884 106 K CB 0.628 33.087 32.500 -0.068 0.000 1.166 106 K HN -0.198 8.006 8.250 -0.078 0.000 0.512 107 S N -1.697 113.990 115.700 -0.021 0.000 3.025 107 S HA 0.148 4.609 4.470 -0.014 0.000 0.251 107 S C -0.973 173.618 174.600 -0.016 0.000 0.954 107 S CA -0.159 58.032 58.200 -0.015 0.000 1.092 107 S CB 1.014 64.208 63.200 -0.009 0.000 1.079 107 S HN 0.331 8.626 8.310 -0.024 0.000 0.543 108 G N 1.546 110.334 108.800 -0.021 0.000 2.932 108 G HA2 0.540 4.490 3.960 -0.015 0.000 0.283 108 G HA3 0.540 4.486 3.960 -0.022 0.000 0.283 108 G C -2.610 172.278 174.900 -0.019 0.000 1.336 108 G CA -1.350 43.738 45.100 -0.020 0.000 1.056 108 G HN -0.224 8.049 8.290 -0.027 0.000 0.522 109 P HA 0.303 4.716 4.420 -0.012 0.000 0.275 109 P C -0.859 176.431 177.300 -0.018 0.000 1.228 109 P CA -0.234 62.857 63.100 -0.015 0.000 0.786 109 P CB 2.616 34.308 31.700 -0.012 0.000 0.927 110 S N 0.293 115.985 115.700 -0.014 0.000 2.541 110 S HA -0.023 4.435 4.470 -0.021 0.000 0.219 110 S C 0.603 175.196 174.600 -0.011 0.000 1.025 110 S CA 0.535 58.726 58.200 -0.015 0.000 0.917 110 S CB 0.553 63.746 63.200 -0.011 0.000 0.859 110 S HN -0.114 8.189 8.310 -0.011 0.000 0.584 111 S N 0.601 116.297 115.700 -0.007 0.000 3.635 111 S HA -0.127 4.341 4.470 -0.004 0.000 0.328 111 S C -0.974 173.623 174.600 -0.004 0.000 1.135 111 S CA -0.201 57.996 58.200 -0.005 0.000 0.942 111 S CB 0.012 63.208 63.200 -0.007 0.000 0.930 111 S HN -0.172 8.134 8.310 -0.007 0.000 0.512 112 G N 0.000 108.798 108.800 -0.003 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 112 G CA 0.000 45.100 45.100 0.000 0.000 0.502 112 G HN 0.000 8.265 8.290 -0.003 0.023 0.925