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 1wi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPFC AMENQVLVIR IKIPNSGAVD WTVHSGPQLL FRDVLDVIGQ DATA SEQUENCE VLPEATTTAF EYEDEDGDRI TVRSDEEMKA MLSYYYSTVM EQQVNGQLIE DATA SEQUENCE PLQIFPRSGP SSG 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 3.994 3.960 0.057 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 S N 2.161 117.894 115.700 0.056 0.000 2.434 2 S HA 0.145 4.646 4.470 0.052 0.000 0.318 2 S C -0.429 174.193 174.600 0.037 0.000 1.062 2 S CA -0.157 58.072 58.200 0.050 0.000 1.116 2 S CB 0.212 63.444 63.200 0.053 0.000 0.977 2 S HN 0.021 8.366 8.310 0.058 0.000 0.480 3 S N 3.323 119.043 115.700 0.032 0.000 2.465 3 S HA -0.022 4.461 4.470 0.022 0.000 0.280 3 S C 0.180 174.794 174.600 0.024 0.000 1.232 3 S CA 0.324 58.539 58.200 0.025 0.000 1.066 3 S CB 0.347 63.560 63.200 0.022 0.000 0.929 3 S HN 0.398 8.729 8.310 0.035 0.000 0.494 4 G N 5.763 114.576 108.800 0.021 0.000 2.970 4 G HA2 -0.226 3.744 3.960 0.016 0.000 0.249 4 G HA3 -0.226 3.746 3.960 0.019 0.000 0.249 4 G C -0.163 174.750 174.900 0.022 0.000 1.113 4 G CA -0.079 45.032 45.100 0.019 0.000 1.119 4 G HN 0.401 8.702 8.290 0.019 0.000 0.552 5 S N 1.768 117.481 115.700 0.022 0.000 2.345 5 S HA -0.221 4.267 4.470 0.031 0.000 0.219 5 S C 0.404 175.019 174.600 0.024 0.000 1.031 5 S CA 0.638 58.854 58.200 0.027 0.000 0.984 5 S CB 0.296 63.512 63.200 0.027 0.000 0.874 5 S HN -0.215 8.107 8.310 0.020 0.000 0.451 6 S N 1.077 116.787 115.700 0.017 0.000 3.430 6 S HA -0.224 4.248 4.470 0.004 0.000 0.442 6 S C -0.745 173.860 174.600 0.008 0.000 0.845 6 S CA -0.016 58.189 58.200 0.009 0.000 1.357 6 S CB -1.258 61.946 63.200 0.007 0.000 0.925 6 S HN -0.151 8.168 8.310 0.015 0.000 0.642 7 G N 0.836 109.641 108.800 0.008 0.000 2.992 7 G HA2 -0.197 3.748 3.960 -0.025 0.000 0.677 7 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.677 7 G C -2.653 172.283 174.900 0.060 0.000 1.191 7 G CA -0.926 44.177 45.100 0.005 0.000 1.178 7 G HN -0.046 8.249 8.290 0.009 0.000 0.506 8 P HA 0.350 4.821 4.420 0.085 0.000 0.249 8 P C -1.602 175.848 177.300 0.250 0.000 1.737 8 P CA -0.727 62.436 63.100 0.105 0.000 1.128 8 P CB -0.702 31.037 31.700 0.066 0.000 1.942 9 F N 1.529 121.469 119.950 -0.018 0.000 2.244 9 F HA 0.098 4.616 4.527 -0.015 0.000 0.272 9 F C -0.303 175.488 175.800 -0.015 0.000 0.882 9 F CA -0.015 57.976 58.000 -0.014 0.000 1.101 9 F CB 2.226 41.221 39.000 -0.008 0.000 1.097 9 F HN -0.122 8.290 8.300 0.230 0.027 0.762 10 C N 1.072 120.450 119.300 0.131 0.000 1.906 10 C HA -0.300 4.192 4.460 0.054 0.000 0.251 10 C C -1.638 173.351 174.990 -0.002 0.000 0.770 10 C CA 0.514 59.552 59.018 0.034 0.000 3.086 10 C CB -0.120 27.607 27.740 -0.022 0.000 1.757 10 C HN 0.129 8.476 8.230 0.195 0.000 0.296 11 A N 8.390 131.234 122.820 0.041 0.000 2.304 11 A HA 0.160 4.471 4.320 -0.016 0.000 0.301 11 A C -1.493 176.089 177.584 -0.003 0.000 1.132 11 A CA 0.100 52.150 52.037 0.022 0.000 0.819 11 A CB 1.155 20.195 19.000 0.067 0.000 1.094 11 A HN 0.188 8.377 8.150 0.065 0.000 0.492 12 M N -0.667 118.918 119.600 -0.025 0.000 2.361 12 M HA 0.130 4.590 4.480 -0.034 0.000 0.274 12 M C -1.443 174.824 176.300 -0.055 0.000 1.035 12 M CA 0.098 55.374 55.300 -0.040 0.000 0.907 12 M CB 0.968 33.543 32.600 -0.042 0.000 1.971 12 M HN -0.194 8.076 8.290 -0.033 0.000 0.494 13 E N 2.033 122.196 120.200 -0.062 0.000 2.042 13 E HA -0.086 4.232 4.350 -0.054 0.000 0.189 13 E C 0.162 176.708 176.600 -0.090 0.000 0.974 13 E CA 0.603 56.963 56.400 -0.066 0.000 0.806 13 E CB 0.612 30.277 29.700 -0.059 0.000 0.769 13 E HN 0.445 8.768 8.360 -0.062 0.000 0.451 14 N N 0.650 119.275 118.700 -0.126 0.000 2.530 14 N HA -0.016 4.641 4.740 -0.138 0.000 0.273 14 N C -0.570 174.856 175.510 -0.140 0.000 1.173 14 N CA -0.326 52.626 53.050 -0.163 0.000 0.967 14 N CB 0.654 38.972 38.487 -0.281 0.000 1.109 14 N HN -0.397 7.902 8.380 -0.135 0.000 0.453 15 Q N 0.985 120.713 119.800 -0.120 0.000 2.498 15 Q HA -0.188 4.095 4.340 -0.096 0.000 0.299 15 Q C -0.093 175.845 176.000 -0.104 0.000 1.178 15 Q CA 0.682 56.425 55.803 -0.100 0.000 0.997 15 Q CB 0.876 29.564 28.738 -0.082 0.000 1.306 15 Q HN 0.107 8.307 8.270 -0.116 0.000 0.468 16 V N -4.861 114.977 119.914 -0.126 0.000 3.432 16 V HA -0.117 3.919 4.120 -0.142 0.000 0.304 16 V C -0.465 175.568 176.094 -0.102 0.000 1.107 16 V CA 0.209 62.407 62.300 -0.171 0.000 1.153 16 V CB 0.560 32.166 31.823 -0.362 0.000 1.072 16 V HN -0.132 7.976 8.190 -0.137 0.000 0.485 17 L N -0.165 120.976 121.223 -0.137 0.000 2.334 17 L HA 0.390 4.785 4.340 0.091 0.000 0.273 17 L C -1.644 175.092 176.870 -0.222 0.000 1.013 17 L CA -1.141 53.648 54.840 -0.085 0.000 0.816 17 L CB 3.924 45.934 42.059 -0.081 0.000 1.278 17 L HN 0.685 8.669 8.230 -0.212 0.118 0.431 18 V N 4.389 124.203 119.914 -0.166 0.000 2.409 18 V HA 0.249 4.367 4.120 -0.237 -0.140 0.290 18 V C -1.427 174.543 176.094 -0.206 0.000 1.017 18 V CA -0.716 61.480 62.300 -0.173 0.000 0.841 18 V CB 1.351 33.133 31.823 -0.067 0.000 1.003 18 V HN -0.041 8.106 8.190 -0.072 0.000 0.426 19 I N 7.975 128.409 120.570 -0.227 0.000 2.331 19 I HA 0.125 4.268 4.170 -0.237 -0.115 0.292 19 I C -1.753 174.331 176.117 -0.055 0.000 0.998 19 I CA -0.617 60.583 61.300 -0.167 0.000 1.267 19 I CB 1.531 39.453 38.000 -0.129 0.000 1.386 19 I HN -0.054 7.998 8.210 -0.264 0.000 0.476 20 R N 8.744 129.196 120.500 -0.080 0.000 2.247 20 R HA 0.531 5.029 4.340 -0.038 -0.180 0.329 20 R C -0.803 175.418 176.300 -0.133 0.000 1.014 20 R CA -1.490 54.566 56.100 -0.074 0.000 0.907 20 R CB 1.177 31.437 30.300 -0.067 0.000 1.146 20 R HN 0.444 8.517 8.270 -0.106 0.133 0.499 21 I N 8.935 129.447 120.570 -0.098 0.000 2.379 21 I HA 0.018 4.257 4.170 -0.175 -0.174 0.290 21 I C -0.670 175.356 176.117 -0.151 0.000 1.063 21 I CA 0.295 61.517 61.300 -0.130 0.000 1.351 21 I CB 0.282 38.233 38.000 -0.082 0.000 1.410 21 I HN 0.835 9.017 8.210 -0.046 0.000 0.505 22 K N 8.514 128.758 120.400 -0.261 0.000 2.351 22 K HA -0.063 4.159 4.320 -0.162 0.000 0.287 22 K C -0.573 176.004 176.600 -0.039 0.000 1.068 22 K CA -0.856 55.312 56.287 -0.199 0.000 0.998 22 K CB -1.157 31.111 32.500 -0.387 0.000 0.968 22 K HN 0.326 8.338 8.250 -0.397 0.000 0.464 23 I N 6.176 126.733 120.570 -0.022 0.000 2.519 23 I HA 0.176 4.349 4.170 0.006 0.000 0.287 23 I C -1.887 174.247 176.117 0.029 0.000 1.047 23 I CA -3.309 57.993 61.300 0.003 0.000 1.381 23 I CB -0.431 37.565 38.000 -0.007 0.000 1.417 23 I HN -0.163 8.027 8.210 -0.033 0.000 0.540 24 P HA -0.011 4.443 4.420 0.056 0.000 0.275 24 P C -0.996 176.321 177.300 0.029 0.000 1.276 24 P CA -0.232 62.894 63.100 0.042 0.000 0.782 24 P CB -0.391 31.334 31.700 0.040 0.000 0.851 25 N N 2.255 120.975 118.700 0.032 0.000 2.688 25 N HA -0.302 4.454 4.740 0.026 0.000 0.258 25 N C -1.192 174.328 175.510 0.017 0.000 1.016 25 N CA 1.261 54.325 53.050 0.024 0.000 0.747 25 N CB -0.755 37.744 38.487 0.020 0.000 0.895 25 N HN 0.412 8.817 8.380 0.041 0.000 0.543 26 S N -2.990 112.719 115.700 0.016 0.000 2.814 26 S HA -0.009 4.466 4.470 0.009 0.000 0.193 26 S C -0.143 174.461 174.600 0.006 0.000 0.786 26 S CA 0.287 58.493 58.200 0.009 0.000 0.913 26 S CB 0.399 63.602 63.200 0.005 0.000 1.543 26 S HN -0.293 8.029 8.310 0.020 0.000 0.552 27 G N 0.719 109.525 108.800 0.010 0.000 2.574 27 G HA2 -0.369 3.597 3.960 0.011 0.000 0.286 27 G HA3 -0.369 3.593 3.960 0.004 0.000 0.286 27 G C -2.435 172.463 174.900 -0.004 0.000 1.212 27 G CA -0.104 44.999 45.100 0.006 0.000 0.979 27 G HN -0.173 8.127 8.290 0.016 0.000 0.557 28 A N -0.340 122.472 122.820 -0.013 0.000 2.574 28 A HA 0.516 4.966 4.320 -0.034 -0.151 0.297 28 A C -1.412 176.160 177.584 -0.021 0.000 1.062 28 A CA -0.345 51.674 52.037 -0.030 0.000 0.686 28 A CB 3.574 22.541 19.000 -0.054 0.000 1.285 28 A HN -0.106 8.040 8.150 -0.008 0.000 0.403 29 V N 0.994 120.895 119.914 -0.023 0.000 2.547 29 V HA 0.218 4.338 4.120 0.000 0.000 0.299 29 V C -1.333 174.768 176.094 0.011 0.000 1.040 29 V CA -2.230 60.067 62.300 -0.005 0.000 0.913 29 V CB 2.865 34.683 31.823 -0.008 0.000 0.992 29 V HN 0.063 8.232 8.190 -0.035 0.000 0.449 30 D N 3.887 124.306 120.400 0.032 0.000 2.349 30 D HA 0.194 5.057 4.640 0.033 -0.203 0.232 30 D C -0.906 175.469 176.300 0.125 0.000 1.071 30 D CA -1.306 52.722 54.000 0.047 0.000 0.832 30 D CB 0.977 41.789 40.800 0.019 0.000 1.086 30 D HN 0.029 8.416 8.370 0.029 0.000 0.504 31 W N 7.171 128.426 121.300 -0.076 0.000 2.367 31 W HA 0.126 4.758 4.660 -0.048 0.000 0.329 31 W C -1.341 175.149 176.519 -0.049 0.000 1.066 31 W CA -2.285 55.021 57.345 -0.065 0.000 1.435 31 W CB -0.111 29.292 29.460 -0.094 0.000 1.296 31 W HN 0.879 9.067 8.180 0.192 0.108 0.401 32 T N 9.140 123.734 114.554 0.066 0.000 2.759 32 T HA -0.161 4.081 4.350 -0.180 0.000 0.273 32 T C -0.404 174.136 174.700 -0.267 0.000 0.938 32 T CA 0.893 62.936 62.100 -0.095 0.000 1.197 32 T CB -0.633 68.273 68.868 0.063 0.000 0.887 32 T HN 0.238 8.608 8.240 0.218 0.000 0.540 33 V N 9.421 129.018 119.914 -0.529 0.000 2.398 33 V HA 0.200 4.038 4.120 -0.469 0.000 0.286 33 V C -0.641 175.280 176.094 -0.288 0.000 1.026 33 V CA -0.948 61.010 62.300 -0.570 0.000 0.868 33 V CB 2.047 33.281 31.823 -0.981 0.000 0.982 33 V HN 0.641 8.537 8.190 -0.490 0.000 0.443 34 H N 6.426 125.367 119.070 -0.216 0.000 2.516 34 H HA 0.012 4.493 4.556 -0.126 0.000 0.284 34 H C 0.850 176.112 175.328 -0.110 0.000 0.999 34 H CA 1.905 57.874 56.048 -0.131 0.000 1.303 34 H CB 1.056 30.763 29.762 -0.091 0.000 1.452 34 H HN 0.478 8.866 8.280 0.180 0.000 0.530 35 S N -0.178 115.535 115.700 0.022 0.000 3.149 35 S HA 0.028 4.504 4.470 0.010 0.000 0.228 35 S C 0.587 175.172 174.600 -0.025 0.000 1.393 35 S CA -0.791 57.410 58.200 0.002 0.000 1.224 35 S CB -1.684 61.530 63.200 0.023 0.000 1.112 35 S HN -0.071 8.248 8.310 0.014 0.000 0.502 36 G N 2.973 111.750 108.800 -0.038 0.000 2.574 36 G HA2 -0.267 3.662 3.960 -0.052 0.000 0.220 36 G HA3 -0.267 3.749 3.960 0.093 0.000 0.220 36 G C -0.641 174.342 174.900 0.138 0.000 1.173 36 G CA 2.426 47.546 45.100 0.034 0.000 0.772 36 G HN -0.183 7.995 8.290 -0.053 0.081 0.585 37 P HA -0.070 4.480 4.420 0.217 0.000 0.215 37 P C 0.445 177.797 177.300 0.088 0.000 1.157 37 P CA 1.115 64.283 63.100 0.113 0.000 0.856 37 P CB -0.138 31.573 31.700 0.018 0.000 0.786 38 Q N -0.477 119.355 119.800 0.054 0.000 2.945 38 Q HA -0.009 4.370 4.340 0.065 0.000 0.323 38 Q C -1.697 174.343 176.000 0.067 0.000 1.188 38 Q CA -0.742 55.095 55.803 0.057 0.000 0.929 38 Q CB -1.318 27.447 28.738 0.045 0.000 1.531 38 Q HN 0.081 8.322 8.270 0.034 0.049 0.444 39 L N -0.719 120.553 121.223 0.080 0.000 2.346 39 L HA 0.312 4.715 4.340 0.105 0.000 0.274 39 L C -1.869 175.086 176.870 0.142 0.000 1.007 39 L CA -0.843 54.054 54.840 0.096 0.000 0.818 39 L CB 2.541 44.623 42.059 0.038 0.000 1.284 39 L HN -0.441 7.757 8.230 0.091 0.086 0.424 40 L N 0.247 121.576 121.223 0.176 0.000 2.313 40 L HA 0.440 5.038 4.340 0.208 -0.134 0.268 40 L C 0.579 177.625 176.870 0.293 0.000 1.010 40 L CA -2.294 52.673 54.840 0.211 0.000 0.814 40 L CB 2.506 44.667 42.059 0.170 0.000 1.304 40 L HN -0.229 8.111 8.230 0.184 0.000 0.441 41 F N 3.099 123.155 119.950 0.177 0.000 2.075 41 F HA -0.316 4.437 4.527 0.376 0.000 0.297 41 F C 1.245 177.174 175.800 0.216 0.000 1.113 41 F CA 4.441 62.592 58.000 0.253 0.000 1.218 41 F CB 0.133 39.242 39.000 0.183 0.000 0.984 41 F HN 0.220 8.901 8.300 0.432 -0.122 0.472 42 R N -1.952 118.612 120.500 0.107 0.000 2.096 42 R HA -0.426 3.806 4.340 -0.181 0.000 0.240 42 R C 1.956 178.209 176.300 -0.078 0.000 1.139 42 R CA 3.238 59.312 56.100 -0.044 0.000 0.952 42 R CB -1.905 28.426 30.300 0.053 0.000 0.854 42 R HN 0.327 8.763 8.270 0.276 0.000 0.436 43 D N -2.276 118.141 120.400 0.028 0.000 2.157 43 D HA -0.272 4.369 4.640 0.002 0.000 0.191 43 D C 2.450 178.683 176.300 -0.112 0.000 1.004 43 D CA 3.930 57.956 54.000 0.043 0.000 0.854 43 D CB -0.856 40.082 40.800 0.230 0.000 0.936 43 D HN 0.250 8.677 8.370 0.096 0.000 0.446 44 V N -0.288 119.593 119.914 -0.055 0.000 2.255 44 V HA -0.505 3.424 4.120 -0.318 0.000 0.247 44 V C 1.806 177.659 176.094 -0.402 0.000 1.051 44 V CA 3.684 65.833 62.300 -0.251 0.000 1.018 44 V CB -0.123 31.510 31.823 -0.317 0.000 0.641 44 V HN -0.726 7.425 8.190 0.053 0.071 0.445 45 L N -1.647 119.373 121.223 -0.340 0.000 2.131 45 L HA -0.349 3.839 4.340 -0.253 0.000 0.210 45 L C 2.879 179.597 176.870 -0.253 0.000 1.092 45 L CA 2.369 57.039 54.840 -0.284 0.000 0.759 45 L CB -2.180 39.702 42.059 -0.295 0.000 0.903 45 L HN -0.401 7.545 8.230 -0.356 0.069 0.435 46 D N -0.666 119.581 120.400 -0.255 0.000 2.178 46 D HA -0.213 4.324 4.640 -0.172 0.000 0.202 46 D C 2.064 178.164 176.300 -0.333 0.000 0.974 46 D CA 3.697 57.561 54.000 -0.228 0.000 0.841 46 D CB 0.311 41.010 40.800 -0.168 0.000 0.953 46 D HN 0.516 8.499 8.370 -0.241 0.242 0.478 47 V N -0.490 119.097 119.914 -0.545 0.000 2.300 47 V HA -0.280 3.467 4.120 -0.621 0.000 0.241 47 V C 1.877 177.668 176.094 -0.505 0.000 1.034 47 V CA 3.395 65.241 62.300 -0.757 0.000 1.021 47 V CB 0.602 31.409 31.823 -1.693 0.000 0.662 47 V HN -0.291 7.402 8.190 -0.593 0.141 0.458 48 I N 0.458 120.759 120.570 -0.448 0.000 2.181 48 I HA -0.613 3.404 4.170 -0.254 0.000 0.247 48 I C 1.772 177.770 176.117 -0.197 0.000 1.081 48 I CA 4.240 65.376 61.300 -0.273 0.000 1.340 48 I CB -0.788 37.084 38.000 -0.214 0.000 1.036 48 I HN 0.890 8.685 8.210 -0.513 0.108 0.417 49 G N -2.101 106.582 108.800 -0.195 0.000 2.517 49 G HA2 -0.418 3.479 3.960 -0.105 0.000 0.222 49 G HA3 -0.418 3.461 3.960 -0.135 0.000 0.222 49 G C 0.891 175.714 174.900 -0.127 0.000 1.109 49 G CA 2.070 47.088 45.100 -0.138 0.000 0.746 49 G HN -0.049 7.997 8.290 -0.230 0.106 0.576 50 Q N -1.452 118.249 119.800 -0.166 0.000 2.302 50 Q HA -0.098 4.178 4.340 -0.107 0.000 0.202 50 Q C 1.383 177.314 176.000 -0.116 0.000 0.936 50 Q CA 1.786 57.506 55.803 -0.138 0.000 0.886 50 Q CB 0.283 28.922 28.738 -0.165 0.000 0.986 50 Q HN 0.370 8.333 8.270 -0.224 0.172 0.487 51 V N -1.254 118.580 119.914 -0.133 0.000 2.331 51 V HA -0.142 3.928 4.120 -0.083 0.000 0.242 51 V C 0.771 176.825 176.094 -0.068 0.000 1.034 51 V CA 1.766 64.007 62.300 -0.098 0.000 1.027 51 V CB 1.050 32.806 31.823 -0.111 0.000 0.667 51 V HN -0.119 7.816 8.190 -0.170 0.153 0.457 52 L N -1.908 119.274 121.223 -0.069 0.000 2.502 52 L HA 0.457 4.777 4.340 -0.034 0.000 0.247 52 L C -1.057 175.787 176.870 -0.044 0.000 1.180 52 L CA -2.222 52.592 54.840 -0.043 0.000 0.956 52 L CB 0.435 42.478 42.059 -0.027 0.000 1.282 52 L HN 0.296 8.356 8.230 -0.089 0.116 0.470 53 P HA 0.019 4.490 4.420 -0.047 -0.079 0.227 53 P C -0.049 177.234 177.300 -0.027 0.000 1.161 53 P CA 1.159 64.234 63.100 -0.041 0.000 0.788 53 P CB 0.488 32.163 31.700 -0.041 0.000 0.822 54 E N -2.816 117.372 120.200 -0.021 0.000 2.476 54 E HA 0.057 4.399 4.350 -0.013 0.000 0.196 54 E C -1.286 175.310 176.600 -0.007 0.000 1.029 54 E CA -0.613 55.779 56.400 -0.013 0.000 0.896 54 E CB -0.087 29.607 29.700 -0.010 0.000 1.012 54 E HN 0.408 8.727 8.360 -0.022 0.028 0.475 55 A N 0.239 123.054 122.820 -0.009 0.000 2.499 55 A HA 0.316 4.638 4.320 0.004 0.000 0.280 55 A C -1.130 176.454 177.584 -0.001 0.000 1.135 55 A CA -0.725 51.312 52.037 0.000 0.000 0.744 55 A CB 1.457 20.462 19.000 0.007 0.000 1.213 55 A HN -0.711 7.236 8.150 -0.016 0.194 0.434 56 T N 3.713 118.269 114.554 0.003 0.000 2.649 56 T HA -0.197 4.148 4.350 -0.009 0.000 0.337 56 T C -0.197 174.513 174.700 0.018 0.000 1.070 56 T CA 1.436 63.538 62.100 0.004 0.000 1.052 56 T CB 1.004 69.878 68.868 0.010 0.000 0.994 56 T HN -0.079 8.164 8.240 0.005 0.000 0.544 57 T N -0.437 114.131 114.554 0.022 0.000 3.560 57 T HA 0.209 4.693 4.350 0.074 -0.090 0.217 57 T C -0.321 174.428 174.700 0.081 0.000 0.934 57 T CA 0.776 62.910 62.100 0.056 0.000 1.074 57 T CB 1.679 70.569 68.868 0.036 0.000 1.156 57 T HN 0.134 8.380 8.240 0.011 0.000 0.342 58 T N 1.139 115.721 114.554 0.047 0.000 13.029 58 T HA -0.430 3.921 4.350 0.002 0.000 0.417 58 T C -0.913 173.889 174.700 0.170 0.000 1.457 58 T CA 3.280 65.423 62.100 0.072 0.000 2.388 58 T CB -0.804 68.127 68.868 0.105 0.000 2.799 58 T HN 0.332 8.570 8.240 -0.004 0.000 0.661 59 A N 0.502 123.477 122.820 0.259 0.000 2.435 59 A HA 0.585 5.277 4.320 0.530 -0.054 0.296 59 A C -2.508 175.284 177.584 0.348 0.000 1.147 59 A CA -1.490 50.749 52.037 0.336 0.000 0.775 59 A CB 3.646 22.766 19.000 0.200 0.000 1.340 59 A HN -0.053 8.131 8.150 0.192 0.082 0.427 60 F N -6.933 113.172 119.950 0.258 0.000 2.686 60 F HA 0.963 5.745 4.527 0.188 -0.141 0.311 60 F C -2.239 173.704 175.800 0.239 0.000 1.128 60 F CA -1.857 56.274 58.000 0.219 0.000 0.946 60 F CB 3.109 42.226 39.000 0.196 0.000 1.336 60 F HN -0.247 7.723 8.300 -0.549 0.000 0.457 61 E N -1.825 118.644 120.200 0.449 0.000 2.263 61 E HA 0.669 5.239 4.350 0.186 -0.109 0.264 61 E C -1.724 175.203 176.600 0.545 0.000 0.923 61 E CA -1.933 54.657 56.400 0.316 0.000 0.802 61 E CB 4.588 34.347 29.700 0.098 0.000 1.228 61 E HN 0.048 8.740 8.360 0.554 0.000 0.417 62 Y N -1.749 118.700 120.300 0.249 0.000 2.401 62 Y HA 0.593 5.536 4.550 0.385 -0.163 0.330 62 Y C -1.350 174.602 175.900 0.087 0.000 1.071 62 Y CA -2.126 56.119 58.100 0.242 0.000 1.049 62 Y CB 2.869 41.445 38.460 0.193 0.000 1.239 62 Y HN 0.038 8.258 8.280 -0.058 0.026 0.437 63 E N 5.188 125.492 120.200 0.174 0.000 2.465 63 E HA -0.169 4.169 4.350 -0.166 -0.087 0.260 63 E C -0.622 175.889 176.600 -0.150 0.000 0.980 63 E CA 1.144 57.540 56.400 -0.007 0.000 0.927 63 E CB 1.408 31.204 29.700 0.159 0.000 0.934 63 E HN 0.655 9.257 8.360 0.404 0.000 0.459 64 D N 2.421 122.571 120.400 -0.417 0.000 2.481 64 D HA -0.023 3.588 4.640 -1.715 0.000 0.283 64 D C 1.303 177.574 176.300 -0.049 0.000 1.192 64 D CA -0.098 53.462 54.000 -0.733 0.000 1.100 64 D CB 1.267 41.732 40.800 -0.558 0.000 1.166 64 D HN 0.150 8.313 8.370 -0.344 0.000 0.584 65 E N -0.803 119.510 120.200 0.189 0.000 2.107 65 E HA -0.244 4.372 4.350 0.444 0.000 0.191 65 E C -0.116 176.562 176.600 0.130 0.000 0.982 65 E CA 2.704 59.293 56.400 0.315 0.000 0.809 65 E CB -0.185 29.686 29.700 0.286 0.000 0.756 65 E HN 0.398 8.805 8.360 0.079 0.000 0.459 66 D N -1.840 118.588 120.400 0.046 0.000 2.358 66 D HA 0.152 4.813 4.640 0.034 0.000 0.224 66 D C -0.730 175.563 176.300 -0.011 0.000 1.123 66 D CA -0.844 53.165 54.000 0.015 0.000 0.833 66 D CB -0.647 40.148 40.800 -0.008 0.000 0.946 66 D HN -0.387 7.988 8.370 0.009 0.000 0.505 67 G N -0.182 108.614 108.800 -0.006 0.000 2.396 67 G HA2 -0.367 3.578 3.960 -0.024 0.000 0.288 67 G HA3 -0.367 3.602 3.960 0.016 0.000 0.288 67 G C -0.170 174.687 174.900 -0.071 0.000 0.926 67 G CA 1.499 46.587 45.100 -0.021 0.000 1.211 67 G HN -0.640 7.457 8.290 0.026 0.208 0.496 68 D N -0.018 120.305 120.400 -0.128 0.000 2.369 68 D HA -0.066 4.511 4.640 -0.105 0.000 0.211 68 D C -0.119 176.067 176.300 -0.190 0.000 1.077 68 D CA -1.051 52.866 54.000 -0.138 0.000 0.842 68 D CB 0.344 41.064 40.800 -0.133 0.000 0.947 68 D HN 0.015 8.285 8.370 -0.167 0.000 0.509 69 R N -2.917 117.443 120.500 -0.234 0.000 1.933 69 R HA -0.323 3.958 4.340 -0.268 -0.102 0.367 69 R C -1.168 174.935 176.300 -0.328 0.000 1.206 69 R CA 0.510 56.449 56.100 -0.269 0.000 1.060 69 R CB -2.250 27.906 30.300 -0.241 0.000 3.102 69 R HN -0.284 7.797 8.270 -0.217 0.059 0.490 70 I N 2.658 122.897 120.570 -0.551 0.000 3.276 70 I HA 0.064 4.029 4.170 -0.341 0.000 0.306 70 I C -0.008 175.962 176.117 -0.245 0.000 1.060 70 I CA -2.329 58.676 61.300 -0.492 0.000 1.133 70 I CB 0.347 37.844 38.000 -0.837 0.000 1.473 70 I HN 0.571 8.154 8.210 -0.852 0.116 0.649 71 T N 1.667 116.126 114.554 -0.157 0.000 2.881 71 T HA 0.292 4.758 4.350 -0.078 -0.162 0.290 71 T C -0.743 173.868 174.700 -0.149 0.000 1.000 71 T CA -0.476 61.556 62.100 -0.112 0.000 0.978 71 T CB 1.828 70.632 68.868 -0.105 0.000 0.997 71 T HN -0.159 7.986 8.240 -0.158 0.000 0.443 72 V N 6.616 126.358 119.914 -0.286 0.000 2.313 72 V HA 0.115 4.159 4.120 -0.321 -0.116 0.278 72 V C -1.339 174.437 176.094 -0.529 0.000 1.017 72 V CA -0.389 61.631 62.300 -0.467 0.000 0.823 72 V CB 0.415 31.795 31.823 -0.739 0.000 1.010 72 V HN 1.137 9.027 8.190 -0.329 0.102 0.443 73 R N 6.162 126.344 120.500 -0.529 0.000 2.476 73 R HA 0.235 4.367 4.340 -0.346 0.000 0.276 73 R C -1.305 174.498 176.300 -0.827 0.000 0.941 73 R CA -0.344 55.448 56.100 -0.514 0.000 1.088 73 R CB 1.710 31.882 30.300 -0.214 0.000 1.216 73 R HN 0.971 9.520 8.270 -0.423 -0.532 0.533 74 S N -2.669 112.454 115.700 -0.963 0.000 2.535 74 S HA 0.113 4.116 4.470 -0.779 0.000 0.272 74 S C -0.908 173.377 174.600 -0.526 0.000 1.149 74 S CA -1.795 55.990 58.200 -0.692 0.000 0.888 74 S CB 3.339 66.350 63.200 -0.315 0.000 1.110 74 S HN -0.937 6.817 8.310 -0.848 0.047 0.463 75 D N 3.968 124.201 120.400 -0.278 0.000 2.220 75 D HA -0.383 4.307 4.640 0.083 0.000 0.198 75 D C 1.044 177.322 176.300 -0.037 0.000 1.001 75 D CA 3.432 57.414 54.000 -0.030 0.000 0.875 75 D CB 0.073 40.907 40.800 0.056 0.000 0.921 75 D HN 0.580 8.825 8.370 -0.209 0.000 0.454 76 E N -1.146 119.005 120.200 -0.082 0.000 2.038 76 E HA -0.402 3.939 4.350 -0.014 0.000 0.195 76 E C 2.461 179.036 176.600 -0.041 0.000 1.000 76 E CA 3.083 59.454 56.400 -0.049 0.000 0.803 76 E CB -0.066 29.598 29.700 -0.060 0.000 0.750 76 E HN -0.616 7.649 8.360 -0.120 0.023 0.448 77 E N -0.920 119.222 120.200 -0.096 0.000 2.110 77 E HA -0.378 3.963 4.350 -0.015 0.000 0.193 77 E C 2.274 178.881 176.600 0.011 0.000 0.988 77 E CA 3.111 59.477 56.400 -0.057 0.000 0.804 77 E CB -0.304 29.313 29.700 -0.139 0.000 0.745 77 E HN -0.196 7.983 8.360 -0.173 0.078 0.458 78 M N 0.477 120.087 119.600 0.018 0.000 2.180 78 M HA -0.472 4.133 4.480 0.207 0.000 0.260 78 M C 1.803 178.148 176.300 0.075 0.000 1.071 78 M CA 3.614 58.998 55.300 0.141 0.000 1.096 78 M CB -0.393 32.359 32.600 0.254 0.000 1.276 78 M HN -0.419 7.756 8.290 -0.053 0.083 0.426 79 K N -3.036 117.406 120.400 0.071 0.000 2.189 79 K HA -0.440 3.924 4.320 0.073 0.000 0.207 79 K C 2.613 179.238 176.600 0.041 0.000 1.046 79 K CA 3.322 59.647 56.287 0.062 0.000 0.928 79 K CB -0.385 32.155 32.500 0.067 0.000 0.720 79 K HN -0.245 8.049 8.250 0.074 0.000 0.458 80 A N -0.759 122.086 122.820 0.041 0.000 1.840 80 A HA -0.197 4.166 4.320 0.071 0.000 0.214 80 A C 1.906 179.500 177.584 0.017 0.000 1.198 80 A CA 2.822 54.896 52.037 0.062 0.000 0.608 80 A CB -0.861 18.192 19.000 0.088 0.000 0.839 80 A HN -0.586 7.449 8.150 0.042 0.139 0.443 81 M N 0.360 119.911 119.600 -0.082 0.000 2.106 81 M HA -0.461 3.407 4.480 -1.020 0.000 0.259 81 M C 2.115 178.148 176.300 -0.445 0.000 1.068 81 M CA 3.919 58.850 55.300 -0.616 0.000 1.100 81 M CB 0.208 32.436 32.600 -0.620 0.000 1.351 81 M HN 0.066 8.196 8.290 0.007 0.164 0.404 82 L N -2.556 118.486 121.223 -0.302 0.000 2.217 82 L HA -0.259 3.661 4.340 -0.699 0.000 0.211 82 L C 2.095 178.654 176.870 -0.519 0.000 1.107 82 L CA 3.289 57.813 54.840 -0.526 0.000 0.783 82 L CB -0.665 41.202 42.059 -0.319 0.000 0.919 82 L HN 0.363 8.487 8.230 -0.173 0.002 0.442 83 S N -1.035 114.596 115.700 -0.115 0.000 2.447 83 S HA -0.270 4.286 4.470 0.143 0.000 0.233 83 S C 2.171 176.816 174.600 0.075 0.000 1.006 83 S CA 3.361 61.592 58.200 0.052 0.000 0.957 83 S CB -0.480 62.777 63.200 0.095 0.000 0.773 83 S HN -0.778 7.261 8.310 -0.063 0.233 0.507 84 Y N 3.504 123.756 120.300 -0.081 0.000 2.262 84 Y HA -0.324 4.252 4.550 0.044 0.000 0.295 84 Y C 0.721 176.611 175.900 -0.017 0.000 1.121 84 Y CA 2.683 60.785 58.100 0.002 0.000 1.144 84 Y CB 0.129 38.642 38.460 0.089 0.000 1.043 84 Y HN -0.284 7.903 8.280 0.091 0.147 0.528 85 Y N 0.827 120.946 120.300 -0.301 0.000 2.102 85 Y HA -0.596 3.704 4.550 -0.416 0.000 0.280 85 Y C 1.615 177.363 175.900 -0.253 0.000 1.178 85 Y CA 4.531 62.403 58.100 -0.381 0.000 1.146 85 Y CB -0.147 38.052 38.460 -0.435 0.000 0.968 85 Y HN 0.020 8.351 8.280 0.085 0.000 0.504 86 Y N -4.779 115.476 120.300 -0.074 0.000 2.314 86 Y HA -0.227 4.186 4.550 -0.228 0.000 0.293 86 Y C 2.596 178.390 175.900 -0.176 0.000 1.129 86 Y CA 1.132 59.150 58.100 -0.136 0.000 1.201 86 Y CB -1.071 37.381 38.460 -0.013 0.000 0.999 86 Y HN -0.144 7.915 8.280 -0.374 -0.004 0.541 87 S N -1.365 114.321 115.700 -0.022 0.000 2.428 87 S HA -0.157 4.306 4.470 -0.013 0.000 0.230 87 S C 1.587 176.082 174.600 -0.174 0.000 1.014 87 S CA 2.660 60.821 58.200 -0.065 0.000 0.957 87 S CB -0.209 62.978 63.200 -0.021 0.000 0.784 87 S HN -0.525 7.664 8.310 -0.035 0.100 0.499 88 T N 1.915 116.257 114.554 -0.354 0.000 3.021 88 T HA -0.070 4.127 4.350 -0.255 0.000 0.245 88 T C 1.596 176.113 174.700 -0.305 0.000 1.028 88 T CA 2.906 64.776 62.100 -0.383 0.000 1.139 88 T CB 0.555 69.000 68.868 -0.706 0.000 0.884 88 T HN 0.053 7.798 8.240 -0.457 0.220 0.457 89 V N 2.624 122.304 119.914 -0.390 0.000 2.231 89 V HA -0.554 3.348 4.120 -0.363 0.000 0.248 89 V C 1.479 177.450 176.094 -0.206 0.000 1.054 89 V CA 4.981 67.059 62.300 -0.369 0.000 1.015 89 V CB 0.016 31.510 31.823 -0.548 0.000 0.638 89 V HN 0.672 8.439 8.190 -0.473 0.140 0.444 90 M N -3.138 116.370 119.600 -0.154 0.000 2.260 90 M HA -0.359 4.063 4.480 -0.098 0.000 0.261 90 M C 1.692 177.939 176.300 -0.089 0.000 1.066 90 M CA 3.397 58.636 55.300 -0.101 0.000 1.082 90 M CB -0.726 31.831 32.600 -0.071 0.000 1.388 90 M HN -0.363 7.841 8.290 -0.144 0.000 0.419 91 E N -1.385 118.754 120.200 -0.103 0.000 2.158 91 E HA -0.238 4.076 4.350 -0.061 0.000 0.191 91 E C 2.447 179.002 176.600 -0.074 0.000 0.982 91 E CA 2.362 58.714 56.400 -0.079 0.000 0.823 91 E CB -0.455 29.197 29.700 -0.080 0.000 0.766 91 E HN -0.267 7.851 8.360 -0.133 0.162 0.468 92 Q N -1.724 118.018 119.800 -0.097 0.000 2.297 92 Q HA -0.286 4.018 4.340 -0.061 0.000 0.204 92 Q C 2.366 178.327 176.000 -0.065 0.000 0.962 92 Q CA 3.081 58.836 55.803 -0.080 0.000 0.879 92 Q CB -0.119 28.559 28.738 -0.099 0.000 0.947 92 Q HN -0.073 7.990 8.270 -0.130 0.128 0.462 93 Q N -1.359 118.398 119.800 -0.071 0.000 2.089 93 Q HA -0.129 4.179 4.340 -0.053 0.000 0.195 93 Q C 2.414 178.388 176.000 -0.045 0.000 0.963 93 Q CA 2.557 58.325 55.803 -0.058 0.000 0.834 93 Q CB 0.588 29.287 28.738 -0.064 0.000 0.906 93 Q HN -0.468 7.604 8.270 -0.084 0.148 0.452 94 V N -3.236 116.651 119.914 -0.045 0.000 2.594 94 V HA -0.337 3.764 4.120 -0.032 0.000 0.253 94 V C 0.723 176.799 176.094 -0.029 0.000 1.069 94 V CA 2.696 64.975 62.300 -0.034 0.000 1.082 94 V CB -0.482 31.321 31.823 -0.033 0.000 0.680 94 V HN -0.515 7.644 8.190 -0.052 0.000 0.469 95 N N -1.057 117.624 118.700 -0.031 0.000 2.083 95 N HA -0.133 4.595 4.740 -0.020 0.000 0.190 95 N C 0.600 176.097 175.510 -0.021 0.000 1.047 95 N CA 1.942 54.977 53.050 -0.024 0.000 0.845 95 N CB 1.864 40.336 38.487 -0.025 0.000 1.025 95 N HN -0.326 8.012 8.380 -0.038 0.018 0.428 96 G N -1.945 106.840 108.800 -0.025 0.000 4.077 96 G HA2 -0.189 3.757 3.960 -0.023 0.000 0.199 96 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.199 96 G C -1.800 173.087 174.900 -0.022 0.000 1.302 96 G CA -0.073 45.014 45.100 -0.021 0.000 0.918 96 G HN -0.301 7.971 8.290 -0.031 0.000 0.369 97 Q N 1.088 120.876 119.800 -0.019 0.000 2.379 97 Q HA -0.257 4.076 4.340 -0.012 0.000 0.320 97 Q C -0.674 175.312 176.000 -0.024 0.000 1.153 97 Q CA 0.447 56.239 55.803 -0.017 0.000 0.993 97 Q CB 0.382 29.113 28.738 -0.013 0.000 1.265 97 Q HN -0.165 8.095 8.270 -0.018 0.000 0.423 98 L N -0.311 120.901 121.223 -0.018 0.000 2.464 98 L HA -0.159 4.164 4.340 -0.027 0.000 0.264 98 L C -0.031 176.822 176.870 -0.029 0.000 1.199 98 L CA 0.081 54.908 54.840 -0.022 0.000 0.818 98 L CB 0.532 42.583 42.059 -0.013 0.000 1.102 98 L HN 0.004 8.226 8.230 -0.012 0.000 0.473 99 I N -0.281 120.266 120.570 -0.039 0.000 2.696 99 I HA 0.015 4.137 4.170 -0.081 0.000 0.284 99 I C -0.482 175.627 176.117 -0.014 0.000 1.129 99 I CA 0.195 61.461 61.300 -0.058 0.000 1.410 99 I CB -0.573 37.376 38.000 -0.085 0.000 1.399 99 I HN -0.045 8.143 8.210 -0.037 0.000 0.579 100 E N 5.601 125.800 120.200 -0.002 0.000 2.212 100 E HA 0.437 4.819 4.350 0.054 0.000 0.270 100 E C -1.849 174.859 176.600 0.180 0.000 0.956 100 E CA -3.344 53.097 56.400 0.069 0.000 0.825 100 E CB 1.120 30.866 29.700 0.077 0.000 1.167 100 E HN -0.014 8.316 8.360 -0.051 0.000 0.400 101 P HA 0.067 4.695 4.420 0.224 -0.074 0.279 101 P C -0.908 176.498 177.300 0.177 0.000 1.239 101 P CA -0.984 62.212 63.100 0.162 0.000 0.789 101 P CB 0.908 32.638 31.700 0.049 0.000 0.933 102 L N 2.805 124.030 121.223 0.005 0.000 2.737 102 L HA -0.098 4.312 4.340 0.117 0.000 0.288 102 L C -0.764 176.078 176.870 -0.045 0.000 1.185 102 L CA -0.455 54.297 54.840 -0.148 0.000 1.127 102 L CB -0.889 40.743 42.059 -0.711 0.000 1.432 102 L HN 0.411 8.533 8.230 -0.180 0.000 0.449 103 Q N 7.556 127.390 119.800 0.056 0.000 2.257 103 Q HA -0.061 4.363 4.340 -0.139 -0.168 0.273 103 Q C -0.833 175.121 176.000 -0.078 0.000 1.153 103 Q CA 0.435 56.204 55.803 -0.056 0.000 0.922 103 Q CB -0.447 28.294 28.738 0.005 0.000 1.242 103 Q HN 0.114 8.474 8.270 0.156 0.004 0.409 104 I N -0.682 119.758 120.570 -0.217 0.000 2.797 104 I HA 1.123 5.663 4.170 0.247 -0.222 0.307 104 I C -1.866 174.053 176.117 -0.329 0.000 1.033 104 I CA -2.886 58.386 61.300 -0.046 0.000 1.071 104 I CB 3.880 41.906 38.000 0.043 0.000 1.255 104 I HN 0.538 8.483 8.210 -0.251 0.115 0.445 105 F N -0.265 119.789 119.950 0.174 0.000 2.518 105 F HA 0.551 5.132 4.527 0.090 0.000 0.323 105 F C -2.573 173.324 175.800 0.162 0.000 1.129 105 F CA -3.192 54.886 58.000 0.129 0.000 0.920 105 F CB 2.822 41.885 39.000 0.106 0.000 1.160 105 F HN 0.063 8.733 8.300 0.617 0.000 0.440 106 P HA 0.103 4.656 4.420 0.221 0.000 0.271 106 P C -0.719 176.687 177.300 0.176 0.000 1.380 106 P CA -0.696 62.512 63.100 0.179 0.000 0.992 106 P CB -0.443 31.302 31.700 0.076 0.000 1.230 107 R N 5.597 126.217 120.500 0.200 0.000 2.710 107 R HA -0.249 4.167 4.340 0.126 0.000 0.301 107 R C -0.808 175.549 176.300 0.095 0.000 1.331 107 R CA 0.837 57.019 56.100 0.136 0.000 0.996 107 R CB -0.587 29.787 30.300 0.123 0.000 1.075 107 R HN -0.005 8.423 8.270 0.263 0.000 0.500 108 S N 4.392 120.139 115.700 0.078 0.000 2.475 108 S HA 0.271 4.910 4.470 0.050 -0.138 0.281 108 S C 0.168 174.791 174.600 0.039 0.000 1.198 108 S CA -0.604 57.627 58.200 0.053 0.000 1.063 108 S CB 0.790 64.018 63.200 0.046 0.000 0.972 108 S HN -0.242 8.119 8.310 0.086 0.000 0.486 109 G N 3.032 111.851 108.800 0.031 0.000 2.788 109 G HA2 0.532 4.505 3.960 0.021 0.000 0.293 109 G HA3 0.532 4.506 3.960 0.023 0.000 0.293 109 G C -1.975 172.936 174.900 0.017 0.000 1.305 109 G CA -2.196 42.918 45.100 0.023 0.000 1.005 109 G HN -0.010 8.298 8.290 0.031 0.000 0.496 110 P HA 0.066 4.492 4.420 0.010 0.000 0.213 110 P C 0.045 177.351 177.300 0.009 0.000 1.169 110 P CA 0.206 63.312 63.100 0.010 0.000 0.885 110 P CB 0.153 31.857 31.700 0.007 0.000 0.779 111 S N 0.300 116.006 115.700 0.009 0.000 2.569 111 S HA -0.041 4.433 4.470 0.007 0.000 0.274 111 S C -0.879 173.728 174.600 0.011 0.000 1.353 111 S CA 0.935 59.141 58.200 0.009 0.000 1.023 111 S CB 0.385 63.590 63.200 0.009 0.000 0.876 111 S HN -0.270 8.046 8.310 0.010 0.000 0.540 112 S N -0.882 114.824 115.700 0.009 0.000 2.742 112 S HA 0.048 4.526 4.470 0.013 0.000 0.159 112 S C -0.301 174.304 174.600 0.007 0.000 0.676 112 S CA 0.515 58.721 58.200 0.010 0.000 0.897 112 S CB -0.145 63.060 63.200 0.008 0.000 1.530 112 S HN 0.063 8.378 8.310 0.008 0.000 0.465 113 G N 0.000 108.805 108.800 0.009 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 113 G CA 0.000 45.104 45.100 0.007 0.000 0.502 113 G HN 0.000 8.297 8.290 0.011 0.000 0.925