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 2jzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQcNFANScT GVELYGYILR GDcINEDGHP HATSINLNYY IGNDNGRLEY DATA SEQUENCE PGESFGSScV KTALNDGHTL TAScKGADGQ YHDSSMDLNY VVGNSYGYME DATA SEQUENCE PcRASNADHV LKSSSE 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Q N -1.519 118.288 119.800 0.011 0.000 0.833 2 Q HA -0.421 3.936 4.340 0.028 0.000 0.346 2 Q C -1.336 174.682 176.000 0.030 0.000 1.057 2 Q CA 0.989 56.811 55.803 0.031 0.000 0.455 2 Q CB -0.367 28.405 28.738 0.058 0.000 5.217 2 Q HN 0.166 8.438 8.270 0.004 0.000 0.410 3 c N -0.766 117.864 118.600 0.050 0.000 2.508 3 c HA 0.083 4.663 4.570 0.017 0.000 0.303 3 c C -0.102 174.024 174.090 0.061 0.000 1.496 3 c CA 0.529 56.882 56.329 0.041 0.000 2.041 3 c CB 1.171 43.702 42.510 0.035 0.000 2.011 3 c HN 0.434 8.709 8.230 0.076 0.000 0.655 4 N N 0.507 119.270 118.700 0.104 0.000 2.608 4 N HA -0.291 4.546 4.740 0.162 0.000 0.273 4 N C 0.488 176.057 175.510 0.097 0.000 1.133 4 N CA 0.844 53.957 53.050 0.106 0.000 0.726 4 N CB -2.232 36.273 38.487 0.031 0.000 0.890 4 N HN 0.339 8.685 8.380 0.112 0.101 0.548 5 F N -1.150 118.779 119.950 -0.035 0.000 2.154 5 F HA -0.310 4.281 4.527 -0.043 -0.090 0.301 5 F C 0.715 176.504 175.800 -0.019 0.000 1.087 5 F CA 2.732 60.711 58.000 -0.035 0.000 1.274 5 F CB -1.241 37.732 39.000 -0.044 0.000 1.009 5 F HN -0.476 8.213 8.300 0.649 0.000 0.485 6 A N -0.403 121.809 122.820 -1.013 0.000 2.076 6 A HA -0.344 3.404 4.320 -0.952 0.000 0.220 6 A C 1.425 178.800 177.584 -0.348 0.000 1.160 6 A CA 2.105 53.645 52.037 -0.829 0.000 0.653 6 A CB -0.785 17.781 19.000 -0.722 0.000 0.801 6 A HN 0.294 7.787 8.150 -1.062 0.020 0.455 7 N N -1.365 117.207 118.700 -0.214 0.000 2.289 7 N HA -0.178 4.486 4.740 -0.127 0.000 0.184 7 N C 0.895 176.347 175.510 -0.096 0.000 1.016 7 N CA 2.421 55.397 53.050 -0.123 0.000 0.872 7 N CB 0.077 38.520 38.487 -0.074 0.000 0.973 7 N HN 0.007 8.107 8.380 -0.193 0.164 0.433 8 S N -3.594 112.053 115.700 -0.089 0.000 2.937 8 S HA 0.235 4.678 4.470 -0.046 0.000 0.252 8 S C -2.324 172.255 174.600 -0.034 0.000 1.022 8 S CA -0.153 58.019 58.200 -0.046 0.000 1.079 8 S CB 1.012 64.202 63.200 -0.017 0.000 1.035 8 S HN -0.334 7.884 8.310 -0.107 0.028 0.594 9 c N 0.097 118.645 118.600 -0.087 0.000 2.379 9 c HA 0.815 5.582 4.570 0.010 -0.191 0.323 9 c C -0.444 173.595 174.090 -0.084 0.000 1.262 9 c CA -1.313 54.984 56.329 -0.053 0.000 1.581 9 c CB 2.405 44.900 42.510 -0.025 0.000 2.221 9 c HN -0.862 7.145 8.230 -0.158 0.128 0.497 10 T N 0.248 114.787 114.554 -0.025 0.000 2.906 10 T HA 0.308 4.624 4.350 -0.056 0.000 0.295 10 T C -0.141 174.563 174.700 0.005 0.000 1.061 10 T CA -1.580 60.503 62.100 -0.027 0.000 1.000 10 T CB 2.850 71.704 68.868 -0.023 0.000 1.103 10 T HN 0.874 9.002 8.240 0.010 0.118 0.486 11 G N 1.760 110.561 108.800 0.002 0.000 2.370 11 G HA2 -0.357 3.611 3.960 0.014 0.000 0.295 11 G HA3 -0.357 3.617 3.960 0.024 0.000 0.295 11 G C -1.683 173.243 174.900 0.044 0.000 1.045 11 G CA -0.008 45.105 45.100 0.021 0.000 1.199 11 G HN 0.415 8.697 8.290 -0.014 0.000 0.513 12 V N -4.348 115.595 119.914 0.049 0.000 2.439 12 V HA 0.777 5.210 4.120 0.105 -0.251 0.282 12 V C -0.871 175.251 176.094 0.047 0.000 1.039 12 V CA -1.977 60.376 62.300 0.089 0.000 0.913 12 V CB 1.560 33.482 31.823 0.165 0.000 0.983 12 V HN -0.506 7.702 8.190 0.029 0.000 0.460 13 E N 4.507 124.728 120.200 0.035 0.000 2.299 13 E HA 0.390 4.671 4.350 -0.114 0.000 0.265 13 E C -2.368 174.155 176.600 -0.128 0.000 0.911 13 E CA -2.538 53.818 56.400 -0.073 0.000 0.789 13 E CB 4.648 34.344 29.700 -0.006 0.000 1.246 13 E HN 0.667 8.964 8.360 0.071 0.105 0.427 14 L N 1.417 122.425 121.223 -0.358 0.000 2.439 14 L HA 0.758 5.341 4.340 -0.107 -0.307 0.270 14 L C -1.363 175.206 176.870 -0.501 0.000 0.972 14 L CA -0.716 53.965 54.840 -0.265 0.000 0.836 14 L CB 2.548 44.540 42.059 -0.112 0.000 1.255 14 L HN 0.234 8.145 8.230 -0.532 0.000 0.404 15 Y N 5.984 126.256 120.300 -0.047 0.000 2.426 15 Y HA 0.257 4.773 4.550 -0.057 0.000 0.325 15 Y C 0.704 176.501 175.900 -0.171 0.000 0.989 15 Y CA -1.094 56.952 58.100 -0.089 0.000 1.284 15 Y CB 0.728 39.129 38.460 -0.098 0.000 1.104 15 Y HN 0.034 8.328 8.280 0.024 0.000 0.481 16 G N 7.049 115.844 108.800 -0.009 0.000 4.148 16 G HA2 -0.446 3.517 3.960 0.005 0.000 0.221 16 G HA3 -0.446 3.419 3.960 -0.159 0.000 0.221 16 G C -0.599 174.324 174.900 0.038 0.000 1.373 16 G CA 1.832 46.903 45.100 -0.048 0.000 0.940 16 G HN 0.559 8.855 8.290 0.010 0.000 0.610 17 Y N -4.295 116.014 120.300 0.016 0.000 3.264 17 Y HA 0.297 4.920 4.550 0.121 0.000 0.261 17 Y C -2.619 173.344 175.900 0.104 0.000 1.006 17 Y CA -2.249 55.875 58.100 0.040 0.000 1.267 17 Y CB -0.268 38.118 38.460 -0.123 0.000 1.284 17 Y HN -0.095 7.879 8.280 -0.379 0.078 0.661 18 I N 1.273 121.835 120.570 -0.013 0.000 2.382 18 I HA 0.508 4.932 4.170 0.136 -0.173 0.285 18 I C -1.668 174.497 176.117 0.079 0.000 1.007 18 I CA -1.280 60.049 61.300 0.047 0.000 1.142 18 I CB 2.180 40.161 38.000 -0.031 0.000 1.289 18 I HN -0.690 7.482 8.210 -0.064 0.000 0.453 19 L N 8.319 129.595 121.223 0.087 0.000 2.255 19 L HA 0.876 5.505 4.340 0.050 -0.258 0.289 19 L C -1.728 175.188 176.870 0.076 0.000 1.046 19 L CA -1.578 53.297 54.840 0.058 0.000 0.816 19 L CB 0.804 42.862 42.059 -0.003 0.000 1.197 19 L HN 0.974 9.169 8.230 0.113 0.103 0.427 20 R N 6.197 126.754 120.500 0.096 0.000 2.670 20 R HA 0.947 5.513 4.340 0.092 -0.171 0.289 20 R C -1.489 174.875 176.300 0.107 0.000 0.965 20 R CA -2.237 53.923 56.100 0.101 0.000 0.899 20 R CB 4.379 34.742 30.300 0.106 0.000 1.173 20 R HN 0.631 8.956 8.270 0.092 0.000 0.456 21 G N 2.216 111.079 108.800 0.104 0.000 2.548 21 G HA2 0.376 4.569 3.960 0.080 0.000 0.301 21 G HA3 0.376 4.409 3.960 0.121 0.000 0.301 21 G C -3.438 171.513 174.900 0.084 0.000 1.349 21 G CA 0.575 45.733 45.100 0.098 0.000 0.792 21 G HN 0.698 9.047 8.290 0.098 0.000 0.481 22 D N 0.401 120.842 120.400 0.069 0.000 2.412 22 D HA 0.476 5.324 4.640 0.070 -0.166 0.224 22 D C -0.937 175.413 176.300 0.083 0.000 1.093 22 D CA 0.126 54.167 54.000 0.068 0.000 0.850 22 D CB 1.394 42.221 40.800 0.044 0.000 1.046 22 D HN 0.212 8.618 8.370 0.060 0.000 0.507 23 c N 4.153 122.827 118.600 0.123 0.000 2.329 23 c HA 0.776 5.601 4.570 0.080 -0.208 0.329 23 c C 0.811 174.985 174.090 0.140 0.000 1.275 23 c CA -1.028 55.373 56.329 0.119 0.000 1.726 23 c CB 1.389 43.981 42.510 0.138 0.000 2.291 23 c HN 0.959 9.196 8.230 0.151 0.084 0.514 24 I N 5.491 126.120 120.570 0.099 0.000 2.588 24 I HA 0.026 4.403 4.170 0.139 -0.124 0.283 24 I C -0.099 176.093 176.117 0.126 0.000 1.119 24 I CA 1.279 62.645 61.300 0.110 0.000 1.419 24 I CB 0.288 38.327 38.000 0.065 0.000 1.394 24 I HN 0.635 8.884 8.210 0.065 0.000 0.562 25 N N 7.088 125.884 118.700 0.159 0.000 2.681 25 N HA 0.137 4.989 4.740 0.196 0.005 0.311 25 N C 1.100 176.726 175.510 0.194 0.000 1.303 25 N CA -0.740 52.421 53.050 0.184 0.000 0.926 25 N CB 1.258 39.836 38.487 0.150 0.000 1.136 25 N HN -0.155 8.330 8.380 0.175 0.000 0.592 26 E N -2.644 117.706 120.200 0.250 0.000 2.204 26 E HA -0.284 4.198 4.350 0.220 0.000 0.195 26 E C 0.197 176.869 176.600 0.119 0.000 0.990 26 E CA 2.743 59.263 56.400 0.199 0.000 0.821 26 E CB -1.030 28.754 29.700 0.140 0.000 0.750 26 E HN 0.366 8.900 8.360 0.290 0.000 0.477 27 D N -1.585 118.880 120.400 0.108 0.000 2.264 27 D HA -0.160 4.525 4.640 0.075 0.000 0.208 27 D C 0.479 176.896 176.300 0.196 0.000 0.966 27 D CA 0.320 54.385 54.000 0.109 0.000 0.864 27 D CB 0.347 41.183 40.800 0.061 0.000 0.933 27 D HN -0.190 8.672 8.370 0.107 -0.428 0.499 28 G N -2.938 105.974 108.800 0.187 0.000 2.159 28 G HA2 -0.298 3.720 3.960 0.097 0.000 0.227 28 G HA3 -0.298 3.743 3.960 0.134 0.000 0.227 28 G C -0.756 174.219 174.900 0.126 0.000 0.986 28 G CA -0.080 45.108 45.100 0.147 0.000 0.651 28 G HN -0.613 7.616 8.290 0.164 0.159 0.523 29 H N -0.160 118.947 119.070 0.062 0.000 2.492 29 H HA 0.243 4.831 4.556 0.053 0.000 0.345 29 H C -2.156 173.227 175.328 0.092 0.000 1.136 29 H CA -2.683 53.406 56.048 0.067 0.000 1.202 29 H CB 1.227 31.030 29.762 0.069 0.000 1.524 29 H HN -0.277 8.150 8.280 0.333 0.053 0.506 30 P HA -0.024 4.579 4.420 0.134 -0.103 0.271 30 P C -1.757 175.653 177.300 0.184 0.000 1.233 30 P CA 0.132 63.313 63.100 0.136 0.000 0.764 30 P CB 0.018 31.759 31.700 0.068 0.000 0.825 31 H N 6.646 125.778 119.070 0.103 0.000 2.466 31 H HA 0.191 4.805 4.556 0.097 0.000 0.338 31 H C -1.253 174.132 175.328 0.096 0.000 1.091 31 H CA -1.289 54.821 56.048 0.103 0.000 1.207 31 H CB 3.196 33.029 29.762 0.118 0.000 1.466 31 H HN 0.879 9.178 8.280 0.263 0.139 0.493 32 A N 7.269 129.924 122.820 -0.274 0.000 2.451 32 A HA 0.264 4.795 4.320 -0.007 -0.216 0.266 32 A C -0.849 176.721 177.584 -0.023 0.000 1.119 32 A CA 0.209 52.174 52.037 -0.119 0.000 0.786 32 A CB 0.127 19.048 19.000 -0.132 0.000 1.061 32 A HN 0.554 8.405 8.150 -0.498 0.000 0.503 33 T N 3.733 118.345 114.554 0.096 0.000 2.903 33 T HA 0.346 4.786 4.350 0.150 0.000 0.299 33 T C -2.024 172.728 174.700 0.086 0.000 1.093 33 T CA -1.541 60.639 62.100 0.134 0.000 1.002 33 T CB 1.892 70.865 68.868 0.175 0.000 1.127 33 T HN 0.797 9.091 8.240 0.090 0.000 0.488 34 S N 4.310 120.052 115.700 0.070 0.000 2.548 34 S HA 0.952 5.651 4.470 0.070 -0.187 0.286 34 S C -1.249 173.385 174.600 0.056 0.000 1.098 34 S CA -1.597 56.644 58.200 0.067 0.000 0.930 34 S CB 3.247 66.493 63.200 0.077 0.000 1.070 34 S HN -0.026 8.327 8.310 0.073 0.000 0.480 35 I N -0.271 120.342 120.570 0.072 0.000 2.730 35 I HA 0.222 4.469 4.170 0.129 0.000 0.298 35 I C -1.519 174.730 176.117 0.220 0.000 1.089 35 I CA -1.166 60.203 61.300 0.114 0.000 1.041 35 I CB 4.650 42.656 38.000 0.010 0.000 1.235 35 I HN 0.893 9.026 8.210 0.072 0.120 0.423 36 N N 6.706 125.622 118.700 0.360 0.000 2.589 36 N HA 0.436 5.616 4.740 0.422 -0.187 0.232 36 N C 0.811 176.595 175.510 0.456 0.000 1.015 36 N CA -0.725 52.595 53.050 0.450 0.000 0.931 36 N CB 0.597 39.433 38.487 0.582 0.000 1.150 36 N HN 0.387 9.017 8.380 0.416 0.000 0.512 37 L N 4.922 126.391 121.223 0.410 0.000 2.191 37 L HA -0.398 4.165 4.340 0.371 0.000 0.212 37 L C 1.103 178.241 176.870 0.448 0.000 1.103 37 L CA 2.393 57.468 54.840 0.391 0.000 0.769 37 L CB -1.810 40.451 42.059 0.336 0.000 0.908 37 L HN 0.214 8.671 8.230 0.380 0.000 0.438 38 N N -0.926 117.945 118.700 0.285 0.000 2.348 38 N HA -0.372 4.391 4.740 0.038 0.000 0.185 38 N C 0.602 175.857 175.510 -0.424 0.000 1.019 38 N CA 3.520 56.431 53.050 -0.231 0.000 0.880 38 N CB 0.402 38.242 38.487 -1.080 0.000 0.965 38 N HN -0.553 7.986 8.380 0.329 0.038 0.437 39 Y N -7.345 112.849 120.300 -0.176 0.000 2.507 39 Y HA -0.080 4.321 4.550 -0.248 0.000 0.254 39 Y C -0.367 175.194 175.900 -0.564 0.000 1.171 39 Y CA 0.218 58.074 58.100 -0.407 0.000 1.238 39 Y CB 0.186 38.300 38.460 -0.576 0.000 1.148 39 Y HN -0.437 7.655 8.280 -0.058 0.153 0.525 40 Y N -4.364 116.016 120.300 0.133 0.000 2.425 40 Y HA 0.217 4.802 4.550 0.058 0.000 0.261 40 Y C -0.607 175.279 175.900 -0.023 0.000 1.084 40 Y CA -0.278 57.852 58.100 0.050 0.000 1.248 40 Y CB 1.917 40.389 38.460 0.020 0.000 1.270 40 Y HN -0.340 7.792 8.280 0.073 0.192 0.524 41 I N -0.499 120.099 120.570 0.046 0.000 2.530 41 I HA 0.528 4.883 4.170 -0.105 -0.249 0.297 41 I C -1.375 174.693 176.117 -0.081 0.000 1.011 41 I CA -1.476 59.721 61.300 -0.171 0.000 1.107 41 I CB 4.295 41.911 38.000 -0.641 0.000 1.285 41 I HN 0.051 8.323 8.210 0.104 0.000 0.436 42 G N 1.762 110.509 108.800 -0.088 0.000 2.735 42 G HA2 0.624 4.647 3.960 0.105 0.000 0.301 42 G HA3 0.624 4.738 3.960 -0.011 -0.161 0.301 42 G C -2.354 172.553 174.900 0.012 0.000 1.279 42 G CA -1.831 43.275 45.100 0.011 0.000 1.019 42 G HN 0.112 8.321 8.290 -0.135 0.000 0.497 43 N N -0.300 118.432 118.700 0.052 0.000 2.576 43 N HA 0.652 5.680 4.740 0.029 -0.271 0.269 43 N C -1.883 173.636 175.510 0.016 0.000 1.058 43 N CA -2.009 51.073 53.050 0.053 0.000 0.860 43 N CB 1.943 40.501 38.487 0.119 0.000 1.249 43 N HN -0.001 8.408 8.380 0.049 0.000 0.525 44 D N 2.564 122.955 120.400 -0.015 0.000 2.303 44 D HA 0.152 4.783 4.640 -0.015 0.000 0.236 44 D C 0.097 176.388 176.300 -0.014 0.000 1.068 44 D CA -0.858 53.128 54.000 -0.025 0.000 0.830 44 D CB 2.099 42.863 40.800 -0.059 0.000 1.109 44 D HN -0.020 8.332 8.370 -0.030 0.000 0.496 45 N N 6.504 125.199 118.700 -0.008 0.000 2.747 45 N HA -0.395 4.405 4.740 -0.012 -0.067 0.249 45 N C -0.164 175.349 175.510 0.005 0.000 1.107 45 N CA 0.459 53.502 53.050 -0.012 0.000 0.707 45 N CB -0.237 38.233 38.487 -0.029 0.000 1.054 45 N HN 0.803 9.179 8.380 -0.007 0.000 0.555 46 G N -7.906 100.915 108.800 0.035 0.000 2.160 46 G HA2 -0.586 3.447 3.960 0.091 0.000 0.251 46 G HA3 -0.586 3.478 3.960 0.089 -0.051 0.251 46 G C -1.177 173.779 174.900 0.094 0.000 1.008 46 G CA 0.646 45.793 45.100 0.079 0.000 0.724 46 G HN 0.307 8.592 8.290 0.030 0.023 0.514 47 R N -2.347 118.187 120.500 0.056 0.000 2.854 47 R HA 0.405 4.794 4.340 0.082 0.000 0.271 47 R C -1.448 174.864 176.300 0.020 0.000 0.996 47 R CA -2.846 53.284 56.100 0.050 0.000 0.961 47 R CB 3.097 33.412 30.300 0.026 0.000 1.182 47 R HN -0.506 7.616 8.270 0.033 0.168 0.479 48 L N 2.406 123.631 121.223 0.004 0.000 2.315 48 L HA 0.180 4.622 4.340 -0.080 -0.150 0.283 48 L C -0.406 176.409 176.870 -0.091 0.000 1.089 48 L CA -0.273 54.527 54.840 -0.066 0.000 0.833 48 L CB -0.672 41.331 42.059 -0.094 0.000 1.170 48 L HN -0.147 8.098 8.230 0.024 0.000 0.442 49 E N 3.201 123.313 120.200 -0.147 0.000 2.204 49 E HA 0.350 4.523 4.350 -0.295 0.000 0.276 49 E C 0.340 176.822 176.600 -0.195 0.000 0.974 49 E CA -1.591 54.658 56.400 -0.252 0.000 0.815 49 E CB 2.247 31.779 29.700 -0.279 0.000 1.119 49 E HN 0.200 8.367 8.360 -0.141 0.108 0.393 50 Y N 2.391 122.688 120.300 -0.005 0.000 1.979 50 Y HA -0.350 4.147 4.550 -0.089 0.000 0.262 50 Y C -1.356 174.531 175.900 -0.022 0.000 1.142 50 Y CA 2.197 60.293 58.100 -0.007 0.000 1.096 50 Y CB -3.062 35.482 38.460 0.140 0.000 0.958 50 Y HN 0.191 8.006 8.280 -0.776 0.000 0.484 51 P HA 0.674 5.392 4.420 0.091 -0.243 0.306 51 P C -1.165 176.143 177.300 0.014 0.000 1.415 51 P CA -2.031 61.120 63.100 0.084 0.000 0.959 51 P CB 1.823 33.605 31.700 0.138 0.000 1.003 52 G N 1.598 110.410 108.800 0.020 0.000 2.815 52 G HA2 0.382 4.344 3.960 0.003 0.000 0.305 52 G HA3 0.382 4.399 3.960 -0.011 -0.063 0.305 52 G C -3.070 171.847 174.900 0.029 0.000 1.277 52 G CA -1.068 44.037 45.100 0.009 0.000 0.795 52 G HN 0.327 8.566 8.290 0.046 0.079 0.528 53 E N -2.478 117.738 120.200 0.025 0.000 2.321 53 E HA 0.369 4.710 4.350 -0.015 0.000 0.278 53 E C -0.818 175.768 176.600 -0.024 0.000 0.902 53 E CA -0.974 55.426 56.400 -0.001 0.000 0.758 53 E CB 4.357 34.060 29.700 0.004 0.000 1.213 53 E HN 0.086 8.462 8.360 0.026 0.000 0.426 54 S N 1.532 117.153 115.700 -0.132 0.000 3.550 54 S HA -0.349 4.106 4.470 -0.429 -0.242 0.372 54 S C -0.631 173.889 174.600 -0.134 0.000 0.966 54 S CA 1.483 59.544 58.200 -0.233 0.000 1.229 54 S CB -2.417 60.665 63.200 -0.197 0.000 0.917 54 S HN 0.912 9.098 8.310 -0.207 0.000 0.496 55 F N -2.046 117.793 119.950 -0.185 0.000 2.234 55 F HA 0.130 4.806 4.527 -0.091 -0.203 0.296 55 F C 1.797 177.530 175.800 -0.111 0.000 1.089 55 F CA 1.132 59.064 58.000 -0.115 0.000 1.343 55 F CB -0.722 38.230 39.000 -0.079 0.000 1.040 55 F HN -0.912 7.540 8.300 0.252 0.000 0.498 56 G N -1.278 106.713 108.800 -1.347 0.000 2.498 56 G HA2 -0.275 3.063 3.960 -1.037 0.000 0.219 56 G HA3 -0.275 3.061 3.960 -1.039 0.000 0.219 56 G C 1.486 176.098 174.900 -0.480 0.000 1.119 56 G CA 1.343 45.820 45.100 -1.040 0.000 0.766 56 G HN 0.620 8.025 8.290 -1.475 0.000 0.552 57 S N -0.807 114.657 115.700 -0.392 0.000 2.447 57 S HA -0.125 4.211 4.470 -0.225 0.000 0.233 57 S C 0.053 174.564 174.600 -0.148 0.000 1.006 57 S CA 2.082 60.140 58.200 -0.237 0.000 0.957 57 S CB -0.029 63.046 63.200 -0.208 0.000 0.773 57 S HN 0.134 8.015 8.310 -0.440 0.165 0.507 58 S N -1.179 114.442 115.700 -0.131 0.000 3.031 58 S HA 0.319 4.756 4.470 -0.054 0.000 0.253 58 S C -2.259 172.322 174.600 -0.031 0.000 0.996 58 S CA -0.129 58.037 58.200 -0.057 0.000 1.098 58 S CB 1.377 64.566 63.200 -0.018 0.000 1.042 58 S HN 0.004 8.050 8.310 -0.172 0.161 0.593 59 c N 0.159 118.708 118.600 -0.085 0.000 2.712 59 c HA 0.961 5.756 4.570 0.023 -0.211 0.308 59 c C -0.906 173.141 174.090 -0.072 0.000 1.201 59 c CA -0.942 55.370 56.329 -0.028 0.000 1.554 59 c CB 4.072 46.628 42.510 0.077 0.000 2.117 59 c HN -0.877 7.133 8.230 -0.168 0.120 0.480 60 V N -3.025 116.865 119.914 -0.039 0.000 3.141 60 V HA 0.481 4.567 4.120 -0.056 0.000 0.312 60 V C -0.987 175.094 176.094 -0.021 0.000 1.157 60 V CA -2.557 59.710 62.300 -0.056 0.000 1.041 60 V CB 3.041 34.800 31.823 -0.106 0.000 1.071 60 V HN 0.887 8.963 8.190 -0.011 0.107 0.441 61 K N -1.999 118.386 120.400 -0.024 0.000 3.167 61 K HA -0.314 3.996 4.320 -0.016 0.000 0.272 61 K C -0.916 175.696 176.600 0.020 0.000 1.137 61 K CA 0.894 57.176 56.287 -0.010 0.000 0.800 61 K CB -2.248 30.241 32.500 -0.017 0.000 1.253 61 K HN 0.583 8.813 8.250 -0.034 0.000 0.497 62 T N -4.258 110.317 114.554 0.036 0.000 2.784 62 T HA 0.077 4.687 4.350 0.123 -0.186 0.291 62 T C -0.811 173.904 174.700 0.025 0.000 0.942 62 T CA 0.055 62.201 62.100 0.078 0.000 1.161 62 T CB 0.148 69.082 68.868 0.111 0.000 0.885 62 T HN -0.338 7.899 8.240 0.019 0.014 0.534 63 A N 5.010 127.844 122.820 0.023 0.000 2.609 63 A HA 0.466 4.756 4.320 -0.051 0.000 0.291 63 A C -2.969 174.613 177.584 -0.002 0.000 1.096 63 A CA -1.006 51.022 52.037 -0.016 0.000 0.684 63 A CB 3.462 22.448 19.000 -0.023 0.000 1.282 63 A HN 0.561 8.740 8.150 0.048 0.000 0.412 64 L N -0.011 121.208 121.223 -0.008 0.000 2.305 64 L HA 0.675 5.189 4.340 0.017 -0.163 0.284 64 L C -0.241 176.650 176.870 0.035 0.000 1.013 64 L CA -1.139 53.715 54.840 0.023 0.000 0.819 64 L CB 2.278 44.370 42.059 0.055 0.000 1.227 64 L HN 0.308 8.520 8.230 -0.031 0.000 0.417 65 N N 6.292 125.017 118.700 0.042 0.000 2.426 65 N HA 0.137 4.910 4.740 0.055 0.000 0.275 65 N C -0.765 174.854 175.510 0.181 0.000 1.019 65 N CA -0.049 53.044 53.050 0.071 0.000 0.941 65 N CB 2.291 40.806 38.487 0.047 0.000 1.123 65 N HN 1.019 9.296 8.380 0.014 0.111 0.486 66 D N 5.695 126.179 120.400 0.139 0.000 2.955 66 D HA -0.313 4.351 4.640 0.039 0.000 0.226 66 D C -0.457 175.915 176.300 0.120 0.000 1.178 66 D CA 0.769 54.839 54.000 0.117 0.000 0.808 66 D CB -0.351 40.508 40.800 0.099 0.000 1.099 66 D HN 0.645 9.064 8.370 0.082 0.000 0.421 67 G N -5.401 103.476 108.800 0.129 0.000 2.305 67 G HA2 -0.413 3.642 3.960 0.158 0.000 0.287 67 G HA3 -0.413 3.548 3.960 0.000 0.000 0.287 67 G C -1.166 173.825 174.900 0.153 0.000 1.036 67 G CA 0.986 46.149 45.100 0.105 0.000 0.887 67 G HN 0.425 8.738 8.290 0.116 0.047 0.505 68 H N -9.063 110.060 119.070 0.089 0.000 3.640 68 H HA 0.274 5.051 4.556 0.369 0.000 0.240 68 H C -1.025 174.391 175.328 0.147 0.000 1.003 68 H CA -0.606 55.534 56.048 0.154 0.000 1.082 68 H CB 2.295 32.053 29.762 -0.007 0.000 1.327 68 H HN -0.271 8.192 8.280 0.327 0.012 0.692 69 T N 4.357 118.700 114.554 -0.353 0.000 2.807 69 T HA 0.519 4.805 4.350 -0.360 -0.153 0.279 69 T C -2.291 172.325 174.700 -0.140 0.000 0.993 69 T CA -0.083 61.789 62.100 -0.380 0.000 0.970 69 T CB 2.234 70.776 68.868 -0.543 0.000 0.950 69 T HN -0.223 7.935 8.240 -0.136 0.000 0.441 70 L N 9.047 130.192 121.223 -0.129 0.000 2.312 70 L HA 0.715 5.180 4.340 -0.038 -0.148 0.281 70 L C -1.807 175.031 176.870 -0.055 0.000 1.070 70 L CA -1.606 53.188 54.840 -0.078 0.000 0.805 70 L CB 2.522 44.509 42.059 -0.120 0.000 1.174 70 L HN 1.108 9.140 8.230 -0.172 0.095 0.434 71 T N 3.871 118.420 114.554 -0.008 0.000 2.848 71 T HA 0.734 5.249 4.350 0.004 -0.163 0.285 71 T C -1.531 173.201 174.700 0.053 0.000 0.995 71 T CA -2.022 60.085 62.100 0.012 0.000 0.970 71 T CB 1.745 70.618 68.868 0.008 0.000 0.976 71 T HN 0.960 9.100 8.240 0.006 0.104 0.441 72 A N 4.105 126.968 122.820 0.071 0.000 2.608 72 A HA 0.386 4.988 4.320 0.076 -0.237 0.292 72 A C -2.921 174.723 177.584 0.099 0.000 1.066 72 A CA -0.234 51.866 52.037 0.105 0.000 0.676 72 A CB 3.578 22.708 19.000 0.216 0.000 1.277 72 A HN 1.013 9.197 8.150 0.056 0.000 0.413 73 S N -0.051 115.700 115.700 0.084 0.000 2.433 73 S HA 0.817 5.593 4.470 0.139 -0.222 0.310 73 S C -0.599 174.075 174.600 0.123 0.000 1.097 73 S CA -1.892 56.374 58.200 0.110 0.000 1.103 73 S CB 1.064 64.307 63.200 0.071 0.000 0.992 73 S HN 0.544 8.778 8.310 0.058 0.110 0.469 74 c N 6.446 125.150 118.600 0.173 0.000 2.614 74 c HA 0.935 5.763 4.570 0.116 -0.188 0.320 74 c C -0.907 173.294 174.090 0.185 0.000 1.200 74 c CA -1.819 54.602 56.329 0.153 0.000 1.700 74 c CB 4.555 47.150 42.510 0.142 0.000 2.275 74 c HN 0.424 8.771 8.230 0.194 0.000 0.492 75 K N 0.643 121.130 120.400 0.145 0.000 2.110 75 K HA 0.340 4.891 4.320 0.169 -0.130 0.263 75 K C 0.621 177.267 176.600 0.076 0.000 0.975 75 K CA -1.280 55.087 56.287 0.135 0.000 0.895 75 K CB 1.846 34.422 32.500 0.125 0.000 1.060 75 K HN -0.108 8.206 8.250 0.107 0.000 0.448 76 G N 4.403 113.235 108.800 0.053 0.000 3.511 76 G HA2 -0.088 3.884 3.960 0.020 0.000 0.218 76 G HA3 -0.088 3.934 3.960 0.026 -0.048 0.218 76 G C -0.622 174.280 174.900 0.003 0.000 1.001 76 G CA 0.891 46.006 45.100 0.025 0.000 0.877 76 G HN 0.414 8.737 8.290 0.054 0.000 0.450 77 A N 1.128 123.945 122.820 -0.006 0.000 1.917 77 A HA -0.134 4.602 4.320 -0.046 -0.444 0.219 77 A C -0.216 177.342 177.584 -0.043 0.000 1.182 77 A CA 1.726 53.737 52.037 -0.044 0.000 0.633 77 A CB 0.734 19.679 19.000 -0.092 0.000 0.819 77 A HN 0.172 8.331 8.150 0.015 0.000 0.448 78 D N -5.203 115.178 120.400 -0.031 0.000 3.937 78 D HA -0.016 4.611 4.640 -0.022 0.000 0.250 78 D C -0.065 176.224 176.300 -0.018 0.000 1.434 78 D CA 0.660 54.643 54.000 -0.028 0.000 0.834 78 D CB -0.459 40.317 40.800 -0.041 0.000 1.395 78 D HN -0.682 7.665 8.370 -0.021 0.010 0.778 79 G N -0.722 108.076 108.800 -0.002 0.000 2.166 79 G HA2 -0.362 3.610 3.960 0.019 0.000 0.260 79 G HA3 -0.362 3.601 3.960 0.005 0.000 0.260 79 G C -0.994 173.917 174.900 0.018 0.000 0.986 79 G CA 0.682 45.788 45.100 0.010 0.000 0.683 79 G HN 0.298 8.588 8.290 0.001 0.000 0.527 80 Q N -2.733 117.068 119.800 0.002 0.000 2.484 80 Q HA 0.263 4.604 4.340 0.003 0.000 0.285 80 Q C -1.850 174.159 176.000 0.015 0.000 1.097 80 Q CA -2.127 53.654 55.803 -0.038 0.000 0.802 80 Q CB 1.703 30.362 28.738 -0.131 0.000 1.444 80 Q HN -0.201 8.073 8.270 -0.004 -0.007 0.429 81 Y N -5.152 115.189 120.300 0.067 0.000 2.458 81 Y HA 0.820 5.563 4.550 0.080 -0.145 0.322 81 Y C -0.500 175.501 175.900 0.167 0.000 1.259 81 Y CA -2.673 55.478 58.100 0.086 0.000 1.302 81 Y CB 2.693 41.184 38.460 0.050 0.000 1.314 81 Y HN 0.158 8.186 8.280 -0.419 0.000 0.509 82 H N -0.656 118.537 119.070 0.205 0.000 3.086 82 H HA 0.082 4.688 4.556 0.084 0.000 0.353 82 H C -2.390 173.027 175.328 0.148 0.000 1.134 82 H CA -0.510 55.607 56.048 0.114 0.000 1.248 82 H CB 3.541 33.320 29.762 0.029 0.000 1.878 82 H HN 0.173 8.689 8.280 0.395 0.000 0.527 83 D N 5.221 125.603 120.400 -0.030 0.000 2.383 83 D HA -0.029 4.769 4.640 0.074 -0.113 0.252 83 D C -0.873 175.466 176.300 0.064 0.000 1.166 83 D CA 1.575 55.588 54.000 0.022 0.000 0.879 83 D CB 0.414 41.194 40.800 -0.033 0.000 1.164 83 D HN 0.197 8.384 8.370 -0.305 0.000 0.462 84 S N 3.844 119.592 115.700 0.081 0.000 2.685 84 S HA 0.407 4.927 4.470 0.083 0.000 0.282 84 S C -2.226 172.400 174.600 0.043 0.000 1.159 84 S CA -1.965 56.282 58.200 0.078 0.000 0.833 84 S CB 2.985 66.242 63.200 0.094 0.000 1.151 84 S HN 0.683 8.927 8.310 0.079 0.113 0.485 85 S N 0.428 116.144 115.700 0.027 0.000 2.595 85 S HA 0.939 5.580 4.470 -0.017 -0.181 0.281 85 S C -1.532 173.056 174.600 -0.021 0.000 1.117 85 S CA -0.988 57.208 58.200 -0.008 0.000 0.873 85 S CB 3.444 66.635 63.200 -0.014 0.000 1.108 85 S HN 0.107 8.441 8.310 0.040 0.000 0.477 86 M N 3.054 122.610 119.600 -0.072 0.000 2.224 86 M HA 0.244 4.719 4.480 -0.008 0.000 0.281 86 M C -2.314 173.873 176.300 -0.189 0.000 1.025 86 M CA -0.712 54.536 55.300 -0.085 0.000 0.954 86 M CB 4.439 36.970 32.600 -0.115 0.000 1.639 86 M HN 1.037 9.163 8.290 -0.095 0.108 0.461 87 D N 8.652 128.914 120.400 -0.230 0.000 2.342 87 D HA 0.080 4.496 4.640 -0.373 0.000 0.260 87 D C 0.870 176.792 176.300 -0.630 0.000 1.278 87 D CA 1.331 55.097 54.000 -0.389 0.000 0.910 87 D CB -0.554 40.099 40.800 -0.246 0.000 1.079 87 D HN 0.779 9.088 8.370 -0.103 0.000 0.496 88 L N 3.081 124.080 121.223 -0.373 0.000 2.552 88 L HA -0.291 3.806 4.340 -0.405 0.000 0.227 88 L C 1.455 178.181 176.870 -0.241 0.000 1.146 88 L CA 1.692 56.334 54.840 -0.330 0.000 0.858 88 L CB -0.862 41.040 42.059 -0.262 0.000 0.969 88 L HN 0.152 8.221 8.230 -0.269 0.000 0.451 89 N N 0.031 118.631 118.700 -0.167 0.000 2.247 89 N HA -0.351 4.502 4.740 0.188 0.000 0.189 89 N C 0.365 175.883 175.510 0.013 0.000 1.009 89 N CA 4.055 57.121 53.050 0.026 0.000 0.872 89 N CB 0.145 38.695 38.487 0.105 0.000 0.980 89 N HN -0.068 8.113 8.380 -0.212 0.072 0.436 90 Y N -8.273 112.016 120.300 -0.018 0.000 2.696 90 Y HA 0.246 4.771 4.550 -0.041 0.000 0.260 90 Y C -1.272 174.584 175.900 -0.073 0.000 1.165 90 Y CA -1.511 56.549 58.100 -0.066 0.000 1.189 90 Y CB -0.988 37.392 38.460 -0.134 0.000 1.180 90 Y HN -0.748 6.965 8.280 -0.883 0.037 0.538 91 V N -6.140 113.689 119.914 -0.141 0.000 3.451 91 V HA 0.400 4.580 4.120 -0.007 -0.064 0.288 91 V C -1.305 174.690 176.094 -0.165 0.000 1.502 91 V CA -0.113 62.126 62.300 -0.103 0.000 1.026 91 V CB 2.638 34.388 31.823 -0.122 0.000 0.840 91 V HN -0.134 7.721 8.190 -0.218 0.205 0.437 92 V N -0.633 119.173 119.914 -0.179 0.000 2.969 92 V HA 0.183 4.117 4.120 -0.252 0.035 0.304 92 V C -2.608 173.446 176.094 -0.066 0.000 1.192 92 V CA -1.475 60.681 62.300 -0.239 0.000 0.962 92 V CB 4.036 35.564 31.823 -0.491 0.000 1.045 92 V HN -0.319 7.794 8.190 -0.130 0.000 0.428 93 G N 3.860 112.634 108.800 -0.044 0.000 2.695 93 G HA2 0.336 4.521 3.960 0.183 0.000 0.290 93 G HA3 0.336 4.308 3.960 0.021 0.000 0.290 93 G C -3.502 171.428 174.900 0.049 0.000 1.410 93 G CA -1.019 44.118 45.100 0.062 0.000 0.844 93 G HN -0.077 8.032 8.290 -0.125 0.106 0.478 94 N N -0.641 118.094 118.700 0.058 0.000 2.421 94 N HA 0.190 4.955 4.740 0.043 0.000 0.285 94 N C -0.623 174.849 175.510 -0.064 0.000 1.027 94 N CA -0.538 52.529 53.050 0.028 0.000 0.918 94 N CB 1.356 39.870 38.487 0.046 0.000 1.152 94 N HN 0.218 8.634 8.380 0.059 0.000 0.485 95 S N 7.981 123.641 115.700 -0.067 0.000 2.652 95 S HA 0.234 4.438 4.470 -0.443 0.000 0.252 95 S C -0.902 173.645 174.600 -0.089 0.000 1.219 95 S CA -0.606 57.458 58.200 -0.226 0.000 1.151 95 S CB 0.730 63.856 63.200 -0.122 0.000 1.080 95 S HN -0.166 8.147 8.310 0.005 0.000 0.481 96 Y N 1.641 121.989 120.300 0.081 0.000 3.477 96 Y HA -0.309 4.269 4.550 0.046 0.000 0.216 96 Y C 0.798 176.743 175.900 0.075 0.000 1.296 96 Y CA 0.005 58.142 58.100 0.061 0.000 1.535 96 Y CB -3.255 35.224 38.460 0.032 0.000 1.482 96 Y HN 0.613 8.655 8.280 -0.396 0.000 0.597 97 G N -4.466 104.446 108.800 0.186 0.000 2.233 97 G HA2 -0.481 3.770 3.960 0.193 0.000 0.270 97 G HA3 -0.481 3.595 3.960 0.192 0.000 0.270 97 G C -1.568 173.488 174.900 0.261 0.000 1.011 97 G CA 0.556 45.777 45.100 0.202 0.000 0.762 97 G HN -0.107 8.371 8.290 0.128 -0.111 0.511 98 Y N -0.114 120.238 120.300 0.086 0.000 2.446 98 Y HA 0.148 4.761 4.550 0.105 0.000 0.345 98 Y C -1.406 174.533 175.900 0.065 0.000 0.984 98 Y CA -2.341 55.807 58.100 0.081 0.000 1.058 98 Y CB 3.022 41.525 38.460 0.070 0.000 1.220 98 Y HN -0.845 7.437 8.280 0.260 0.155 0.455 99 M N 5.102 124.363 119.600 -0.564 0.000 2.474 99 M HA -0.058 4.282 4.480 -0.232 0.000 0.352 99 M C -0.841 175.172 176.300 -0.478 0.000 1.690 99 M CA 1.646 56.670 55.300 -0.459 0.000 1.112 99 M CB -0.234 32.123 32.600 -0.406 0.000 2.062 99 M HN 0.115 8.023 8.290 -0.637 0.000 0.461 100 E N 4.637 124.683 120.200 -0.257 0.000 3.132 100 E HA 0.546 4.774 4.350 -0.205 0.000 0.241 100 E C -2.290 174.176 176.600 -0.222 0.000 1.196 100 E CA -3.129 53.158 56.400 -0.189 0.000 0.869 100 E CB 2.742 32.404 29.700 -0.063 0.000 1.387 100 E HN 0.191 8.435 8.360 -0.194 0.000 0.393 101 P HA 0.057 4.275 4.420 -0.338 0.000 0.268 101 P C -1.779 175.347 177.300 -0.290 0.000 1.485 101 P CA -0.633 62.205 63.100 -0.437 0.000 1.102 101 P CB -0.782 30.386 31.700 -0.887 0.000 1.501 102 c N 2.243 120.749 118.600 -0.157 0.000 2.281 102 c HA 0.221 4.749 4.570 -0.071 0.000 0.336 102 c C -0.221 173.849 174.090 -0.035 0.000 1.217 102 c CA -2.693 53.591 56.329 -0.075 0.000 1.730 102 c CB -0.179 42.308 42.510 -0.040 0.000 2.338 102 c HN -0.210 7.935 8.230 -0.142 0.000 0.521 103 R N 4.661 125.159 120.500 -0.003 0.000 2.459 103 R HA 0.063 4.617 4.340 0.064 -0.176 0.281 103 R C -0.371 175.973 176.300 0.073 0.000 1.050 103 R CA -1.495 54.640 56.100 0.059 0.000 1.055 103 R CB 0.829 31.187 30.300 0.097 0.000 1.045 103 R HN -0.073 8.192 8.270 -0.009 0.000 0.495 104 A N 4.817 127.697 122.820 0.100 0.000 3.290 104 A HA 0.250 4.589 4.320 0.032 0.000 0.297 104 A C -1.661 175.955 177.584 0.054 0.000 1.285 104 A CA -0.183 51.878 52.037 0.041 0.000 1.060 104 A CB -1.264 17.723 19.000 -0.021 0.000 1.114 104 A HN -0.013 8.230 8.150 0.155 0.000 0.601 105 S N -1.094 114.674 115.700 0.114 0.000 5.203 105 S HA -0.019 4.514 4.470 0.105 0.000 0.202 105 S C -1.385 173.283 174.600 0.113 0.000 1.245 105 S CA -0.006 58.285 58.200 0.151 0.000 0.991 105 S CB 0.836 64.244 63.200 0.347 0.000 1.932 105 S HN -0.673 7.637 8.310 0.103 0.063 0.521 106 N N 2.008 120.781 118.700 0.122 0.000 2.696 106 N HA -0.315 4.455 4.740 0.050 0.000 0.256 106 N C -1.308 174.224 175.510 0.036 0.000 1.031 106 N CA 0.643 53.731 53.050 0.064 0.000 0.730 106 N CB -0.664 37.859 38.487 0.059 0.000 0.894 106 N HN 0.205 8.688 8.380 0.171 0.000 0.544 107 A N -0.018 122.827 122.820 0.041 0.000 2.275 107 A HA 0.098 4.435 4.320 0.029 0.000 0.282 107 A C -0.986 176.617 177.584 0.032 0.000 1.275 107 A CA -0.155 51.902 52.037 0.034 0.000 0.842 107 A CB 1.372 20.395 19.000 0.039 0.000 1.280 107 A HN 0.039 8.219 8.150 0.051 0.000 0.508 108 D N -2.517 117.909 120.400 0.043 0.000 4.266 108 D HA -0.322 4.359 4.640 0.070 0.000 0.296 108 D C -0.454 175.916 176.300 0.116 0.000 0.601 108 D CA 2.618 56.661 54.000 0.071 0.000 0.963 108 D CB -0.522 40.318 40.800 0.066 0.000 0.415 108 D HN 0.202 8.595 8.370 0.039 0.000 0.337 109 H N -0.148 118.931 119.070 0.015 0.000 2.214 109 H HA -0.004 4.565 4.556 0.021 0.000 0.127 109 H C -0.694 174.641 175.328 0.012 0.000 1.199 109 H CA 0.470 56.527 56.048 0.016 0.000 1.139 109 H CB 1.929 31.699 29.762 0.013 0.000 0.653 109 H HN -0.374 7.985 8.280 0.132 0.000 0.247 110 V N 0.004 120.052 119.914 0.224 0.000 2.184 110 V HA 0.396 4.589 4.120 0.123 0.000 0.262 110 V C -0.486 175.643 176.094 0.058 0.000 1.209 110 V CA -1.073 61.303 62.300 0.126 0.000 1.070 110 V CB -1.023 30.859 31.823 0.098 0.000 1.244 110 V HN -0.048 8.272 8.190 0.217 0.000 0.477 111 L N -0.824 120.421 121.223 0.035 0.000 2.610 111 L HA 0.084 4.429 4.340 0.009 0.000 0.232 111 L C 0.078 176.937 176.870 -0.018 0.000 1.149 111 L CA 1.250 56.092 54.840 0.003 0.000 0.872 111 L CB -0.094 41.957 42.059 -0.012 0.000 0.992 111 L HN -0.406 7.847 8.230 0.038 0.000 0.447 112 K N -0.403 119.994 120.400 -0.004 0.000 2.476 112 K HA -0.126 4.286 4.320 -0.029 -0.110 0.196 112 K C 0.227 176.824 176.600 -0.005 0.000 1.025 112 K CA -0.578 55.702 56.287 -0.011 0.000 1.138 112 K CB -0.809 31.692 32.500 0.001 0.000 0.860 112 K HN -0.380 7.782 8.250 0.015 0.097 0.515 113 S N -1.040 114.659 115.700 -0.002 0.000 3.628 113 S HA -0.314 4.156 4.470 0.001 0.000 0.373 113 S C -1.386 173.214 174.600 0.001 0.000 0.968 113 S CA 1.012 59.211 58.200 -0.002 0.000 1.215 113 S CB -1.438 61.757 63.200 -0.008 0.000 0.912 113 S HN -0.315 7.864 8.310 -0.001 0.131 0.495 114 S N 0.753 116.457 115.700 0.007 0.000 2.601 114 S HA 0.243 4.714 4.470 0.002 0.000 0.312 114 S C -0.435 174.167 174.600 0.003 0.000 1.107 114 S CA -1.089 57.115 58.200 0.006 0.000 1.129 114 S CB 0.551 63.758 63.200 0.010 0.000 0.982 114 S HN -0.301 8.017 8.310 0.014 0.000 0.469 115 S N 4.915 120.613 115.700 -0.003 0.000 2.383 115 S HA -0.108 4.357 4.470 -0.010 0.000 0.227 115 S C -0.368 174.225 174.600 -0.012 0.000 1.026 115 S CA 2.136 60.331 58.200 -0.008 0.000 0.981 115 S CB 0.726 63.921 63.200 -0.008 0.000 0.818 115 S HN 0.543 8.851 8.310 -0.003 0.000 0.472 116 E N 0.000 120.195 120.200 -0.008 0.000 2.725 116 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 116 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 116 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 116 E HN 0.000 8.340 8.360 -0.006 0.016 0.440