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 1wj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTVN VTTKKTPPSQ PPGNVVWNAT DTKVLLNWEQ VKAMENESEV DATA SEQUENCE TGYKVFYRTS SQNNVQVLNT NKTSAELVLP IKEDYIIEVK ATTDGGDGTS DATA SEQUENCE SEQIRIPRIT SSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N -0.972 114.726 115.700 -0.005 0.000 2.625 2 S HA 0.686 5.153 4.470 -0.005 0.000 0.271 2 S C -1.695 172.902 174.600 -0.005 0.000 1.161 2 S CA -0.516 57.681 58.200 -0.005 0.000 0.820 2 S CB 1.687 64.884 63.200 -0.004 0.000 1.137 2 S HN 0.448 8.755 8.310 -0.005 0.000 0.470 3 S N 0.018 115.715 115.700 -0.005 0.000 2.618 3 S HA 0.709 5.176 4.470 -0.006 0.000 0.277 3 S C -1.724 172.873 174.600 -0.005 0.000 1.138 3 S CA -0.325 57.872 58.200 -0.006 0.000 0.844 3 S CB 1.952 65.148 63.200 -0.006 0.000 1.127 3 S HN 0.584 8.891 8.310 -0.005 0.000 0.474 4 G N 0.902 109.699 108.800 -0.005 0.000 2.721 4 G HA2 0.613 4.570 3.960 -0.005 0.000 0.296 4 G HA3 0.613 4.570 3.960 -0.005 0.000 0.296 4 G C -2.219 172.677 174.900 -0.005 0.000 1.383 4 G CA -0.278 44.819 45.100 -0.005 0.000 0.788 4 G HN 0.474 8.760 8.290 -0.006 0.000 0.500 5 S N -1.667 114.030 115.700 -0.005 0.000 2.578 5 S HA 0.205 4.671 4.470 -0.005 0.000 0.285 5 S C -1.221 173.377 174.600 -0.005 0.000 1.126 5 S CA 0.048 58.245 58.200 -0.005 0.000 0.878 5 S CB 0.694 63.891 63.200 -0.006 0.000 1.091 5 S HN -0.030 8.277 8.310 -0.005 0.000 0.450 6 S N 1.317 117.014 115.700 -0.005 0.000 4.193 6 S HA 0.268 4.735 4.470 -0.004 0.000 0.211 6 S C -1.015 173.582 174.600 -0.004 0.000 1.162 6 S CA -0.088 58.109 58.200 -0.004 0.000 1.039 6 S CB 1.734 64.932 63.200 -0.004 0.000 1.371 6 S HN 0.632 8.939 8.310 -0.005 0.000 0.550 7 G N 2.117 110.915 108.800 -0.004 0.000 2.697 7 G HA2 0.029 3.986 3.960 -0.005 0.000 0.684 7 G HA3 0.029 3.986 3.960 -0.004 0.000 0.684 7 G C -2.290 172.608 174.900 -0.004 0.000 1.274 7 G CA -0.729 44.368 45.100 -0.004 0.000 0.806 7 G HN -0.171 8.116 8.290 -0.004 0.000 0.644 8 T N 2.008 116.560 114.554 -0.004 0.000 3.193 8 T HA 0.320 4.668 4.350 -0.003 0.000 0.332 8 T C 0.215 174.913 174.700 -0.004 0.000 1.208 8 T CA -0.255 61.843 62.100 -0.004 0.000 1.080 8 T CB 2.430 71.296 68.868 -0.004 0.000 1.180 8 T HN 0.409 8.647 8.240 -0.004 0.000 0.469 9 V N 2.302 122.214 119.914 -0.003 0.000 3.549 9 V HA 0.117 4.235 4.120 -0.003 0.000 0.300 9 V C -1.209 174.883 176.094 -0.003 0.000 1.154 9 V CA 0.770 63.068 62.300 -0.003 0.000 1.268 9 V CB 0.403 32.224 31.823 -0.003 0.000 1.054 9 V HN 0.483 8.672 8.190 -0.003 0.000 0.501 10 N N -0.552 118.146 118.700 -0.003 0.000 3.116 10 N HA 0.531 5.269 4.740 -0.003 0.000 0.244 10 N C -1.896 173.613 175.510 -0.003 0.000 1.485 10 N CA -0.503 52.545 53.050 -0.003 0.000 0.884 10 N CB 2.320 40.805 38.487 -0.004 0.000 1.415 10 N HN 0.528 8.906 8.380 -0.003 0.000 0.524 11 V N -2.233 117.679 119.914 -0.003 0.000 3.166 11 V HA 0.771 4.890 4.120 -0.003 0.000 0.317 11 V C -1.351 174.742 176.094 -0.003 0.000 1.136 11 V CA -0.577 61.721 62.300 -0.003 0.000 1.035 11 V CB 2.431 34.253 31.823 -0.002 0.000 1.110 11 V HN 0.438 8.626 8.190 -0.003 0.000 0.450 12 T N 0.097 114.650 114.554 -0.003 0.000 2.945 12 T HA 0.276 4.624 4.350 -0.004 0.000 0.286 12 T C -1.220 173.478 174.700 -0.003 0.000 1.025 12 T CA -0.709 61.390 62.100 -0.003 0.000 1.039 12 T CB 1.061 69.927 68.868 -0.003 0.000 1.068 12 T HN 0.161 8.399 8.240 -0.002 0.000 0.497 13 T N 1.052 115.604 114.554 -0.003 0.000 2.982 13 T HA 0.037 4.385 4.350 -0.002 0.000 0.321 13 T C -0.948 173.750 174.700 -0.003 0.000 1.229 13 T CA -0.081 62.017 62.100 -0.003 0.000 1.044 13 T CB 0.714 69.580 68.868 -0.003 0.000 1.184 13 T HN -0.350 7.887 8.240 -0.004 0.000 0.477 14 K N 4.646 125.044 120.400 -0.003 0.000 1.383 14 K HA -0.200 4.118 4.320 -0.003 0.000 0.667 14 K C -0.466 176.132 176.600 -0.004 0.000 2.564 14 K CA 0.975 57.260 56.287 -0.003 0.000 1.862 14 K CB 0.365 32.863 32.500 -0.004 0.000 2.791 14 K HN 0.255 8.504 8.250 -0.002 0.000 0.165 15 K N -0.952 119.446 120.400 -0.004 0.000 2.233 15 K HA 0.011 4.329 4.320 -0.003 0.000 0.239 15 K C 0.083 176.680 176.600 -0.006 0.000 1.064 15 K CA 0.321 56.605 56.287 -0.004 0.000 0.884 15 K CB 1.099 33.596 32.500 -0.004 0.000 1.166 15 K HN 0.189 8.437 8.250 -0.004 0.000 0.512 16 T N -2.884 111.666 114.554 -0.006 0.000 2.906 16 T HA 0.475 4.820 4.350 -0.008 0.000 0.295 16 T C -2.433 172.262 174.700 -0.009 0.000 1.061 16 T CA -3.099 58.997 62.100 -0.007 0.000 1.000 16 T CB 1.513 70.377 68.868 -0.005 0.000 1.103 16 T HN 0.110 8.347 8.240 -0.005 0.000 0.486 17 P HA 0.447 4.857 4.420 -0.018 0.000 0.277 17 P C -1.363 175.932 177.300 -0.007 0.000 1.271 17 P CA -2.180 60.912 63.100 -0.015 0.000 0.795 17 P CB -0.449 31.239 31.700 -0.020 0.000 1.101 18 P HA 0.012 4.436 4.420 0.007 0.000 0.218 18 P C -0.058 177.248 177.300 0.009 0.000 1.152 18 P CA 0.592 63.696 63.100 0.007 0.000 0.826 18 P CB 0.388 32.098 31.700 0.017 0.000 0.790 19 S N -7.595 108.108 115.700 0.005 0.000 2.596 19 S HA -0.311 4.157 4.470 -0.003 0.000 0.260 19 S C -0.853 173.756 174.600 0.016 0.000 1.282 19 S CA 1.186 59.389 58.200 0.004 0.000 1.357 19 S CB -1.837 61.363 63.200 -0.000 0.000 1.674 19 S HN 0.265 8.575 8.310 0.000 0.000 0.641 20 Q N 1.274 121.093 119.800 0.031 0.000 2.314 20 Q HA 0.394 4.756 4.340 0.036 0.000 0.257 20 Q C -2.354 173.692 176.000 0.076 0.000 0.975 20 Q CA -2.635 53.197 55.803 0.048 0.000 0.933 20 Q CB 1.405 30.176 28.738 0.056 0.000 1.195 20 Q HN -0.132 8.068 8.270 0.031 0.088 0.426 21 P HA 0.234 4.713 4.420 0.097 0.000 0.276 21 P C -2.469 174.899 177.300 0.113 0.000 1.244 21 P CA -2.315 60.831 63.100 0.077 0.000 0.801 21 P CB -0.457 31.261 31.700 0.029 0.000 1.006 22 P HA 0.003 4.540 4.420 0.195 0.000 0.276 22 P C -0.733 176.634 177.300 0.111 0.000 1.243 22 P CA -0.406 62.787 63.100 0.154 0.000 0.768 22 P CB 1.032 32.799 31.700 0.112 0.000 0.856 23 G N 0.492 109.366 108.800 0.123 0.000 2.537 23 G HA2 -0.066 3.946 3.960 0.086 0.000 0.297 23 G HA3 -0.066 3.945 3.960 0.084 0.000 0.297 23 G C -1.123 173.851 174.900 0.124 0.000 1.310 23 G CA -1.431 43.730 45.100 0.101 0.000 1.027 23 G HN -0.155 8.213 8.290 0.131 0.000 0.505 24 N N -4.364 114.395 118.700 0.098 0.000 2.693 24 N HA -0.318 4.468 4.740 0.075 0.000 0.249 24 N C -1.351 174.246 175.510 0.145 0.000 1.119 24 N CA 0.642 53.749 53.050 0.095 0.000 0.717 24 N CB -0.179 38.349 38.487 0.069 0.000 1.071 24 N HN 0.287 8.715 8.380 0.080 0.000 0.555 25 V N -1.278 118.744 119.914 0.180 0.000 2.415 25 V HA -0.219 4.286 4.120 0.380 -0.156 0.252 25 V C 0.319 176.569 176.094 0.259 0.000 1.043 25 V CA 0.414 62.867 62.300 0.256 0.000 1.149 25 V CB -1.912 30.013 31.823 0.170 0.000 1.143 25 V HN -0.116 8.134 8.190 0.144 0.027 0.478 26 V N 1.054 121.116 119.914 0.247 0.000 2.850 26 V HA 0.664 4.901 4.120 0.196 0.000 0.315 26 V C -1.555 174.719 176.094 0.301 0.000 1.064 26 V CA -2.010 60.401 62.300 0.185 0.000 0.979 26 V CB 2.985 34.831 31.823 0.038 0.000 1.039 26 V HN 0.651 8.884 8.190 0.239 0.101 0.452 27 W N -1.448 119.907 121.300 0.092 0.000 3.060 27 W HA 0.679 5.530 4.660 0.113 -0.124 0.346 27 W C -1.956 174.598 176.519 0.058 0.000 1.194 27 W CA -2.872 54.529 57.345 0.094 0.000 1.105 27 W CB 2.213 31.738 29.460 0.109 0.000 1.487 27 W HN 0.023 8.040 8.180 -0.272 0.000 0.592 28 N N -3.441 115.436 118.700 0.295 0.000 3.127 28 N HA 0.058 4.662 4.740 -0.226 0.000 0.239 28 N C -2.342 173.315 175.510 0.246 0.000 1.407 28 N CA 0.154 53.243 53.050 0.066 0.000 0.891 28 N CB 3.916 42.395 38.487 -0.012 0.000 1.447 28 N HN -0.432 8.271 8.380 0.540 0.000 0.507 29 A N 0.422 123.327 122.820 0.143 0.000 2.385 29 A HA 0.790 5.373 4.320 0.144 -0.177 0.290 29 A C -1.525 176.096 177.584 0.061 0.000 1.094 29 A CA -0.710 51.411 52.037 0.142 0.000 0.729 29 A CB 2.161 21.283 19.000 0.203 0.000 1.194 29 A HN 0.419 8.595 8.150 0.043 0.000 0.442 30 T N 3.572 118.153 114.554 0.044 0.000 2.883 30 T HA 0.342 4.701 4.350 0.016 0.000 0.301 30 T C -0.941 173.767 174.700 0.013 0.000 1.158 30 T CA -1.571 60.540 62.100 0.020 0.000 1.007 30 T CB 1.239 70.113 68.868 0.010 0.000 1.186 30 T HN 0.033 8.303 8.240 0.049 0.000 0.499 31 D N 2.106 122.510 120.400 0.006 0.000 4.528 31 D HA -0.294 4.346 4.640 0.000 0.000 0.253 31 D C -0.347 175.953 176.300 0.000 0.000 0.519 31 D CA 3.254 57.255 54.000 0.002 0.000 1.128 31 D CB -0.163 40.637 40.800 0.000 0.000 0.662 31 D HN 0.493 8.865 8.370 0.004 0.000 0.364 32 T N -3.211 111.342 114.554 -0.001 0.000 4.047 32 T HA 0.196 4.541 4.350 -0.009 0.000 0.286 32 T C -1.948 172.746 174.700 -0.010 0.000 0.945 32 T CA -0.520 61.575 62.100 -0.008 0.000 1.079 32 T CB 0.837 69.698 68.868 -0.011 0.000 1.094 32 T HN -0.043 8.197 8.240 0.000 0.000 0.492 33 K N -0.924 119.476 120.400 0.001 0.000 2.499 33 K HA 0.649 5.046 4.320 -0.011 -0.084 0.277 33 K C -2.933 173.687 176.600 0.033 0.000 1.025 33 K CA -1.283 55.007 56.287 0.005 0.000 0.900 33 K CB 4.020 36.523 32.500 0.005 0.000 1.494 33 K HN 0.211 8.467 8.250 0.010 0.000 0.442 34 V N 0.983 120.926 119.914 0.049 0.000 2.349 34 V HA 0.413 4.791 4.120 0.142 -0.173 0.284 34 V C -1.132 175.038 176.094 0.128 0.000 1.014 34 V CA -1.454 60.914 62.300 0.113 0.000 0.826 34 V CB 1.946 33.837 31.823 0.114 0.000 1.009 34 V HN 0.354 8.475 8.190 0.030 0.088 0.431 35 L N 7.750 129.051 121.223 0.130 0.000 2.342 35 L HA 0.127 4.653 4.340 0.080 -0.138 0.285 35 L C -0.496 176.473 176.870 0.166 0.000 1.095 35 L CA -0.449 54.453 54.840 0.103 0.000 0.843 35 L CB -0.734 41.355 42.059 0.051 0.000 1.201 35 L HN -0.253 8.054 8.230 0.129 0.000 0.445 36 L N 4.860 126.197 121.223 0.189 0.000 2.343 36 L HA 0.259 4.914 4.340 0.360 -0.100 0.275 36 L C -0.995 175.954 176.870 0.131 0.000 1.056 36 L CA -0.970 54.055 54.840 0.308 0.000 0.804 36 L CB 1.736 44.096 42.059 0.500 0.000 1.203 36 L HN 0.694 8.904 8.230 0.155 0.113 0.440 37 N N -0.642 118.181 118.700 0.205 0.000 2.371 37 N HA 0.584 5.171 4.740 -0.460 -0.124 0.280 37 N C -1.977 173.639 175.510 0.176 0.000 1.084 37 N CA -0.047 52.960 53.050 -0.072 0.000 0.892 37 N CB 3.792 42.239 38.487 -0.067 0.000 1.653 37 N HN 0.778 9.302 8.380 0.388 0.089 0.480 38 W N -2.014 119.251 121.300 -0.058 0.000 3.248 38 W HA 0.559 5.401 4.660 -0.034 -0.203 0.311 38 W C -2.000 174.449 176.519 -0.116 0.000 1.258 38 W CA -1.383 55.915 57.345 -0.079 0.000 1.191 38 W CB 2.117 31.515 29.460 -0.104 0.000 1.389 38 W HN 0.487 8.226 8.180 -0.736 0.000 0.561 39 E N 0.787 121.061 120.200 0.123 0.000 2.569 39 E HA -0.149 4.187 4.350 -0.023 0.000 0.258 39 E C -0.425 176.210 176.600 0.059 0.000 1.390 39 E CA 0.839 57.268 56.400 0.048 0.000 1.049 39 E CB 1.474 31.221 29.700 0.078 0.000 1.009 39 E HN 0.526 8.886 8.360 0.186 0.111 0.580 40 Q N -4.320 115.526 119.800 0.076 0.000 2.204 40 Q HA 0.145 4.594 4.340 0.182 0.000 0.254 40 Q C -0.616 175.529 176.000 0.241 0.000 0.981 40 Q CA -1.314 54.590 55.803 0.167 0.000 0.897 40 Q CB 1.963 30.777 28.738 0.127 0.000 1.273 40 Q HN -0.051 8.255 8.270 0.061 0.000 0.464 41 V N 1.467 121.601 119.914 0.367 0.000 2.444 41 V HA 0.206 4.440 4.120 0.190 0.000 0.294 41 V C -1.619 174.572 176.094 0.161 0.000 1.022 41 V CA -1.037 61.417 62.300 0.256 0.000 0.850 41 V CB 1.813 33.820 31.823 0.306 0.000 0.992 41 V HN 0.672 9.185 8.190 0.540 0.000 0.426 42 K N 6.655 127.119 120.400 0.106 0.000 2.358 42 K HA 0.147 4.507 4.320 0.068 0.000 0.260 42 K C -1.531 175.098 176.600 0.049 0.000 0.956 42 K CA -1.030 55.299 56.287 0.070 0.000 0.834 42 K CB 1.197 33.734 32.500 0.061 0.000 1.102 42 K HN 0.200 8.510 8.250 0.100 0.000 0.431 43 A N 5.091 127.931 122.820 0.034 0.000 2.371 43 A HA -0.001 4.335 4.320 0.026 0.000 0.257 43 A C -0.236 177.360 177.584 0.021 0.000 1.089 43 A CA -0.024 52.027 52.037 0.023 0.000 0.794 43 A CB 0.901 19.908 19.000 0.011 0.000 1.029 43 A HN 0.272 8.440 8.150 0.031 0.000 0.488 44 M N -0.080 119.530 119.600 0.018 0.000 1.801 44 M HA 0.006 4.497 4.480 0.017 0.000 0.211 44 M C 0.210 176.517 176.300 0.012 0.000 1.304 44 M CA 0.248 55.557 55.300 0.015 0.000 0.912 44 M CB 0.883 33.491 32.600 0.014 0.000 1.257 44 M HN 0.020 8.320 8.290 0.017 0.000 0.458 45 E N 1.020 121.226 120.200 0.010 0.000 2.465 45 E HA -0.279 4.076 4.350 0.008 0.000 0.260 45 E C 0.556 177.160 176.600 0.006 0.000 0.980 45 E CA 2.127 58.531 56.400 0.008 0.000 0.927 45 E CB 0.325 30.030 29.700 0.007 0.000 0.934 45 E HN 0.199 8.565 8.360 0.011 0.000 0.459 46 N N 3.843 122.546 118.700 0.005 0.000 1.997 46 N HA -0.347 4.395 4.740 0.003 0.000 0.208 46 N C -0.151 175.361 175.510 0.003 0.000 1.299 46 N CA 2.208 55.260 53.050 0.003 0.000 3.527 46 N CB -0.776 37.712 38.487 0.003 0.000 0.748 46 N HN 0.337 8.721 8.380 0.005 0.000 0.365 47 E N 0.483 120.685 120.200 0.004 0.000 2.458 47 E HA -0.231 4.213 4.350 0.000 -0.094 0.264 47 E C 0.078 176.678 176.600 0.001 0.000 1.097 47 E CA 1.263 57.664 56.400 0.002 0.000 0.973 47 E CB 0.342 30.045 29.700 0.005 0.000 0.963 47 E HN -0.383 7.882 8.360 0.005 0.098 0.451 48 S N 2.084 117.782 115.700 -0.004 0.000 2.513 48 S HA 0.100 4.568 4.470 -0.005 0.000 0.276 48 S C -0.152 174.442 174.600 -0.010 0.000 1.254 48 S CA -0.167 58.028 58.200 -0.008 0.000 1.053 48 S CB 0.744 63.936 63.200 -0.013 0.000 0.958 48 S HN 0.432 8.639 8.310 -0.006 0.100 0.491 49 E N 3.832 124.028 120.200 -0.007 0.000 2.392 49 E HA 0.069 4.421 4.350 0.004 0.000 0.256 49 E C -1.062 175.521 176.600 -0.028 0.000 1.145 49 E CA -0.157 56.240 56.400 -0.004 0.000 0.929 49 E CB 0.694 30.398 29.700 0.007 0.000 0.998 49 E HN 0.221 8.579 8.360 -0.004 0.000 0.442 50 V N 0.562 120.456 119.914 -0.033 0.000 2.385 50 V HA 0.046 4.224 4.120 -0.157 -0.152 0.269 50 V C 0.712 176.769 176.094 -0.061 0.000 1.043 50 V CA -0.427 61.805 62.300 -0.114 0.000 0.906 50 V CB -0.281 31.431 31.823 -0.186 0.000 0.995 50 V HN 0.195 8.386 8.190 0.003 0.000 0.467 51 T N 5.029 119.538 114.554 -0.074 0.000 3.040 51 T HA 0.144 4.504 4.350 0.017 0.000 0.250 51 T C -0.033 174.673 174.700 0.011 0.000 1.058 51 T CA -0.188 61.904 62.100 -0.013 0.000 0.988 51 T CB 0.708 69.570 68.868 -0.010 0.000 0.993 51 T HN -0.007 8.170 8.240 -0.106 0.000 0.519 52 G N -0.034 108.729 108.800 -0.061 0.000 2.430 52 G HA2 0.325 4.495 3.960 0.246 0.000 0.300 52 G HA3 0.325 4.331 3.960 0.077 0.000 0.300 52 G C -3.197 171.626 174.900 -0.128 0.000 1.330 52 G CA 0.641 45.777 45.100 0.060 0.000 0.813 52 G HN -0.904 7.216 8.290 -0.212 0.042 0.487 53 Y N -3.401 117.009 120.300 0.182 0.000 2.615 53 Y HA 0.596 5.332 4.550 0.128 -0.110 0.341 53 Y C -1.792 174.173 175.900 0.108 0.000 1.089 53 Y CA -0.997 57.209 58.100 0.176 0.000 1.049 53 Y CB 5.702 44.369 38.460 0.346 0.000 1.296 53 Y HN -0.123 8.402 8.280 0.410 0.000 0.470 54 K N 0.419 120.939 120.400 0.200 0.000 2.339 54 K HA 0.478 4.987 4.320 -0.009 -0.194 0.264 54 K C -0.794 175.786 176.600 -0.033 0.000 0.986 54 K CA -1.378 54.917 56.287 0.013 0.000 0.866 54 K CB 1.892 34.356 32.500 -0.061 0.000 1.103 54 K HN 1.016 9.267 8.250 0.233 0.139 0.441 55 V N 5.823 125.698 119.914 -0.066 0.000 2.356 55 V HA 0.043 4.238 4.120 -0.085 -0.126 0.258 55 V C -0.516 175.552 176.094 -0.043 0.000 1.065 55 V CA 0.095 62.386 62.300 -0.014 0.000 0.935 55 V CB -0.673 31.227 31.823 0.127 0.000 1.061 55 V HN 0.219 8.401 8.190 -0.013 0.000 0.484 56 F N 9.159 129.064 119.950 -0.075 0.000 2.405 56 F HA 0.477 5.096 4.527 -0.308 -0.277 0.358 56 F C -0.125 175.565 175.800 -0.184 0.000 1.151 56 F CA -1.365 56.520 58.000 -0.191 0.000 1.161 56 F CB 0.087 38.979 39.000 -0.180 0.000 1.245 56 F HN 1.225 9.579 8.300 0.291 0.122 0.545 57 Y N 0.964 121.202 120.300 -0.103 0.000 2.360 57 Y HA 0.682 5.199 4.550 -0.314 -0.155 0.337 57 Y C -1.757 173.920 175.900 -0.371 0.000 1.039 57 Y CA -2.935 54.989 58.100 -0.293 0.000 1.109 57 Y CB 2.057 40.352 38.460 -0.276 0.000 1.201 57 Y HN -0.189 7.541 8.280 -0.917 0.000 0.458 58 R N -0.321 119.907 120.500 -0.453 0.000 2.629 58 R HA 0.332 4.506 4.340 -0.276 0.000 0.266 58 R C -1.346 174.732 176.300 -0.370 0.000 1.051 58 R CA -0.946 54.945 56.100 -0.348 0.000 0.895 58 R CB 2.751 32.933 30.300 -0.197 0.000 1.246 58 R HN 0.163 8.110 8.270 -0.538 0.000 0.459 59 T N 4.073 118.558 114.554 -0.115 0.000 2.680 59 T HA -0.008 4.626 4.350 0.294 -0.108 0.314 59 T C 0.627 175.345 174.700 0.030 0.000 1.045 59 T CA 1.384 63.538 62.100 0.090 0.000 1.025 59 T CB 0.344 69.299 68.868 0.145 0.000 1.000 59 T HN 0.266 8.478 8.240 -0.047 0.000 0.535 60 S N -0.561 115.181 115.700 0.071 0.000 2.428 60 S HA -0.405 4.169 4.470 0.019 -0.093 0.240 60 S C -0.009 174.593 174.600 0.005 0.000 1.036 60 S CA 3.372 61.590 58.200 0.030 0.000 1.009 60 S CB 0.112 63.333 63.200 0.035 0.000 0.803 60 S HN 0.291 8.672 8.310 0.119 0.000 0.486 61 S N -0.244 115.460 115.700 0.008 0.000 3.386 61 S HA -0.016 4.446 4.470 -0.012 0.000 0.181 61 S C -0.999 173.592 174.600 -0.016 0.000 0.763 61 S CA 0.503 58.700 58.200 -0.005 0.000 0.847 61 S CB 0.940 64.142 63.200 0.003 0.000 0.980 61 S HN -0.343 7.948 8.310 0.024 0.033 0.676 62 Q N -0.621 119.176 119.800 -0.005 0.000 3.245 62 Q HA -0.217 4.124 4.340 0.002 0.000 0.024 62 Q C -1.075 174.912 176.000 -0.022 0.000 1.715 62 Q CA 0.729 56.524 55.803 -0.013 0.000 0.237 62 Q CB 0.184 28.901 28.738 -0.035 0.000 0.587 62 Q HN 0.031 8.307 8.270 0.009 0.000 0.322 63 N N 1.086 119.774 118.700 -0.019 0.000 2.240 63 N HA -0.045 4.683 4.740 -0.020 0.000 0.187 63 N C -0.316 175.176 175.510 -0.030 0.000 1.042 63 N CA 1.712 54.749 53.050 -0.021 0.000 0.861 63 N CB 0.381 38.860 38.487 -0.014 0.000 1.026 63 N HN 0.288 8.660 8.380 -0.014 0.000 0.441 64 N N 0.301 118.980 118.700 -0.034 0.000 2.491 64 N HA 0.068 4.786 4.740 -0.038 0.000 0.274 64 N C -1.173 174.296 175.510 -0.069 0.000 1.023 64 N CA -0.834 52.191 53.050 -0.041 0.000 0.902 64 N CB 1.538 40.006 38.487 -0.031 0.000 1.267 64 N HN -0.335 8.027 8.380 -0.031 0.000 0.503 65 V N 3.413 123.282 119.914 -0.074 0.000 2.999 65 V HA -0.235 3.770 4.120 -0.191 0.000 0.307 65 V C -0.325 175.642 176.094 -0.211 0.000 1.084 65 V CA 0.540 62.758 62.300 -0.137 0.000 1.155 65 V CB 0.926 32.715 31.823 -0.057 0.000 0.975 65 V HN 0.311 8.471 8.190 -0.050 0.000 0.490 66 Q N 6.367 125.856 119.800 -0.519 0.000 2.193 66 Q HA 0.344 4.475 4.340 -0.348 0.000 0.246 66 Q C -2.024 173.466 176.000 -0.849 0.000 0.959 66 Q CA -1.302 54.118 55.803 -0.639 0.000 0.904 66 Q CB 3.085 31.415 28.738 -0.680 0.000 1.238 66 Q HN -0.213 7.621 8.270 -0.727 0.000 0.469 67 V N -0.409 119.151 119.914 -0.590 0.000 2.604 67 V HA 0.219 3.912 4.120 -0.941 -0.137 0.305 67 V C -1.205 174.768 176.094 -0.203 0.000 1.043 67 V CA -1.462 60.451 62.300 -0.646 0.000 0.888 67 V CB 2.179 33.575 31.823 -0.711 0.000 0.995 67 V HN 0.210 8.179 8.190 -0.369 0.000 0.429 68 L N 5.830 127.013 121.223 -0.068 0.000 2.341 68 L HA 0.428 4.826 4.340 0.096 0.000 0.278 68 L C -1.956 174.943 176.870 0.049 0.000 1.005 68 L CA -1.232 53.670 54.840 0.102 0.000 0.818 68 L CB 3.098 45.307 42.059 0.250 0.000 1.259 68 L HN -0.203 7.920 8.230 -0.177 0.000 0.418 69 N N 5.312 124.044 118.700 0.054 0.000 2.488 69 N HA 0.159 4.935 4.740 0.061 0.000 0.274 69 N C -0.690 174.888 175.510 0.114 0.000 1.111 69 N CA 0.899 53.990 53.050 0.068 0.000 0.974 69 N CB 1.033 39.547 38.487 0.045 0.000 1.089 69 N HN 0.388 8.798 8.380 0.050 0.000 0.465 70 T N 4.048 118.702 114.554 0.167 0.000 3.143 70 T HA 0.139 4.571 4.350 0.137 0.000 0.312 70 T C -1.267 173.559 174.700 0.209 0.000 0.986 70 T CA -1.029 61.190 62.100 0.198 0.000 1.024 70 T CB 1.281 70.331 68.868 0.302 0.000 1.030 70 T HN -0.134 8.213 8.240 0.179 0.000 0.448 71 N N 8.759 127.539 118.700 0.133 0.000 2.597 71 N HA 0.041 4.870 4.740 0.149 0.000 0.269 71 N C -1.136 174.438 175.510 0.106 0.000 1.204 71 N CA -0.775 52.347 53.050 0.120 0.000 0.947 71 N CB -0.887 37.643 38.487 0.071 0.000 1.258 71 N HN 0.478 8.916 8.380 0.097 0.000 0.508 72 K N -2.104 118.372 120.400 0.127 0.000 2.499 72 K HA 0.313 4.654 4.320 0.034 0.000 0.284 72 K C -1.468 175.073 176.600 -0.099 0.000 1.039 72 K CA -0.906 55.388 56.287 0.012 0.000 0.873 72 K CB 1.303 33.765 32.500 -0.064 0.000 1.545 72 K HN -0.736 7.538 8.250 0.203 0.098 0.402 73 T N -4.738 109.594 114.554 -0.370 0.000 3.144 73 T HA 0.070 3.806 4.350 -1.024 0.000 0.249 73 T C -0.352 173.371 174.700 -1.627 0.000 1.089 73 T CA 0.498 62.049 62.100 -0.915 0.000 0.989 73 T CB 0.145 68.668 68.868 -0.574 0.000 0.992 73 T HN 0.167 8.236 8.240 -0.286 0.000 0.540 74 S N -0.688 114.395 115.700 -1.028 0.000 2.745 74 S HA 0.404 4.170 4.470 -1.301 -0.076 0.306 74 S C -2.257 172.067 174.600 -0.459 0.000 1.137 74 S CA -1.772 55.901 58.200 -0.877 0.000 0.900 74 S CB 2.945 65.904 63.200 -0.401 0.000 1.176 74 S HN -0.568 7.322 8.310 -0.582 0.071 0.520 75 A N -1.736 121.011 122.820 -0.121 0.000 2.540 75 A HA 0.460 4.826 4.320 0.077 0.000 0.291 75 A C -2.667 174.975 177.584 0.097 0.000 1.083 75 A CA 0.143 52.252 52.037 0.120 0.000 0.650 75 A CB 2.560 21.818 19.000 0.429 0.000 1.292 75 A HN 0.059 8.143 8.150 -0.110 0.000 0.435 76 E N -0.476 119.772 120.200 0.079 0.000 2.281 76 E HA 0.835 5.487 4.350 0.067 -0.261 0.266 76 E C -1.179 175.424 176.600 0.005 0.000 0.893 76 E CA -0.977 55.450 56.400 0.045 0.000 0.798 76 E CB 2.314 32.026 29.700 0.021 0.000 1.245 76 E HN 0.154 8.561 8.360 0.078 0.000 0.410 77 L N 2.382 123.606 121.223 0.000 0.000 2.341 77 L HA 0.464 4.714 4.340 -0.150 0.000 0.267 77 L C -1.024 175.815 176.870 -0.052 0.000 1.022 77 L CA -1.680 53.113 54.840 -0.079 0.000 0.844 77 L CB 3.048 45.053 42.059 -0.089 0.000 1.436 77 L HN 0.499 8.655 8.230 0.045 0.101 0.483 78 V N -3.847 116.020 119.914 -0.078 0.000 2.837 78 V HA 0.116 4.204 4.120 -0.053 0.000 0.310 78 V C -0.153 175.868 176.094 -0.121 0.000 1.059 78 V CA -1.611 60.647 62.300 -0.071 0.000 1.004 78 V CB 1.163 32.949 31.823 -0.061 0.000 1.045 78 V HN -0.056 8.068 8.190 -0.110 0.000 0.465 79 L N -1.752 119.402 121.223 -0.116 0.000 2.529 79 L HA 0.154 4.400 4.340 -0.157 0.000 0.287 79 L C -1.010 175.672 176.870 -0.314 0.000 1.241 79 L CA -1.615 53.126 54.840 -0.165 0.000 0.857 79 L CB -1.485 40.517 42.059 -0.094 0.000 1.113 79 L HN -0.017 8.167 8.230 -0.077 0.000 0.504 80 P HA 0.045 3.881 4.420 -0.973 0.000 0.282 80 P C -1.187 175.934 177.300 -0.298 0.000 1.274 80 P CA -0.487 62.212 63.100 -0.667 0.000 0.770 80 P CB 0.566 31.843 31.700 -0.705 0.000 0.867 81 I N 4.528 124.972 120.570 -0.210 0.000 2.224 81 I HA -0.086 4.034 4.170 -0.084 0.000 0.293 81 I C -0.824 175.265 176.117 -0.045 0.000 1.155 81 I CA -0.468 60.779 61.300 -0.087 0.000 1.297 81 I CB -1.177 36.798 38.000 -0.042 0.000 1.487 81 I HN 0.092 8.167 8.210 -0.225 0.000 0.564 82 K N 4.345 124.716 120.400 -0.049 0.000 2.672 82 K HA -0.362 3.946 4.320 -0.019 0.000 0.595 82 K C -1.787 174.815 176.600 0.003 0.000 2.575 82 K CA 1.058 57.335 56.287 -0.017 0.000 1.990 82 K CB 0.043 32.541 32.500 -0.002 0.000 2.751 82 K HN -0.125 8.085 8.250 -0.066 0.000 0.150 83 E N -3.907 116.302 120.200 0.015 0.000 7.670 83 E HA -0.324 4.043 4.350 0.029 0.000 0.463 83 E C -1.455 175.179 176.600 0.057 0.000 0.435 83 E CA 0.914 57.337 56.400 0.039 0.000 0.770 83 E CB 0.326 30.060 29.700 0.056 0.000 0.972 83 E HN -0.016 8.349 8.360 0.009 0.000 0.272 84 D N -2.189 118.242 120.400 0.052 0.000 2.341 84 D HA -0.261 4.551 4.640 0.024 -0.158 0.235 84 D C -0.837 175.566 176.300 0.172 0.000 1.265 84 D CA 0.818 54.853 54.000 0.057 0.000 0.888 84 D CB 0.646 41.462 40.800 0.026 0.000 1.192 84 D HN -0.013 8.380 8.370 0.038 0.000 0.462 85 Y N -2.624 117.608 120.300 -0.113 0.000 2.331 85 Y HA 0.243 4.898 4.550 -0.054 -0.137 0.334 85 Y C -0.454 175.371 175.900 -0.126 0.000 0.960 85 Y CA -1.479 56.557 58.100 -0.106 0.000 1.130 85 Y CB 2.703 41.077 38.460 -0.144 0.000 1.164 85 Y HN -0.402 7.996 8.280 0.070 -0.076 0.458 86 I N 6.959 127.436 120.570 -0.155 0.000 2.287 86 I HA 0.482 4.858 4.170 -0.115 -0.275 0.290 86 I C -0.624 175.388 176.117 -0.175 0.000 1.069 86 I CA -2.772 58.442 61.300 -0.143 0.000 1.237 86 I CB -1.554 36.381 38.000 -0.108 0.000 1.418 86 I HN 1.186 9.154 8.210 -0.219 0.110 0.481 87 I N 7.977 128.466 120.570 -0.135 0.000 2.392 87 I HA 0.483 4.832 4.170 -0.062 -0.216 0.295 87 I C -0.336 175.746 176.117 -0.057 0.000 0.985 87 I CA -1.154 60.100 61.300 -0.077 0.000 1.221 87 I CB 1.750 39.724 38.000 -0.043 0.000 1.366 87 I HN -0.128 8.048 8.210 -0.138 -0.049 0.467 88 E N 6.596 126.788 120.200 -0.014 0.000 2.246 88 E HA 0.379 4.681 4.350 -0.080 0.000 0.266 88 E C -1.870 174.717 176.600 -0.022 0.000 0.880 88 E CA -1.482 54.896 56.400 -0.036 0.000 0.762 88 E CB 4.401 34.056 29.700 -0.075 0.000 1.180 88 E HN 0.987 9.241 8.360 0.051 0.136 0.416 89 V N 5.546 125.348 119.914 -0.186 0.000 2.407 89 V HA 0.295 4.346 4.120 -0.354 -0.144 0.278 89 V C -0.934 175.093 176.094 -0.112 0.000 1.037 89 V CA -1.263 60.814 62.300 -0.372 0.000 0.900 89 V CB 0.450 31.701 31.823 -0.953 0.000 0.983 89 V HN 0.001 8.077 8.190 -0.191 0.000 0.459 90 K N 6.469 126.912 120.400 0.072 0.000 2.378 90 K HA 0.818 5.452 4.320 0.081 -0.265 0.252 90 K C -1.514 175.218 176.600 0.221 0.000 0.931 90 K CA -2.202 54.178 56.287 0.156 0.000 0.794 90 K CB 4.481 37.130 32.500 0.250 0.000 1.181 90 K HN 0.658 8.856 8.250 0.091 0.107 0.425 91 A N 6.749 129.633 122.820 0.107 0.000 2.252 91 A HA 0.430 4.403 4.320 -0.769 -0.115 0.309 91 A C -1.724 175.729 177.584 -0.217 0.000 1.285 91 A CA -1.169 50.700 52.037 -0.279 0.000 0.900 91 A CB 1.378 20.273 19.000 -0.174 0.000 1.157 91 A HN 0.298 8.503 8.150 0.091 0.000 0.536 92 T N 4.694 119.090 114.554 -0.264 0.000 2.945 92 T HA 0.747 5.088 4.350 -0.082 -0.041 0.286 92 T C -0.368 174.245 174.700 -0.146 0.000 1.025 92 T CA -1.849 60.174 62.100 -0.129 0.000 1.039 92 T CB 1.611 70.446 68.868 -0.055 0.000 1.068 92 T HN 0.177 8.185 8.240 -0.386 0.000 0.497 93 T N -0.092 114.414 114.554 -0.080 0.000 2.669 93 T HA 0.471 4.778 4.350 -0.073 0.000 0.283 93 T C -0.945 173.734 174.700 -0.034 0.000 1.019 93 T CA -2.510 59.553 62.100 -0.062 0.000 1.039 93 T CB 2.766 71.602 68.868 -0.054 0.000 1.374 93 T HN 0.794 8.870 8.240 -0.055 0.131 0.523 94 D N -0.701 119.685 120.400 -0.024 0.000 2.350 94 D HA -0.166 4.466 4.640 -0.012 0.000 0.216 94 D C 0.875 177.168 176.300 -0.012 0.000 0.968 94 D CA 2.214 56.205 54.000 -0.014 0.000 0.894 94 D CB 0.072 40.867 40.800 -0.009 0.000 0.909 94 D HN 0.330 8.685 8.370 -0.024 0.000 0.520 95 G N -1.942 106.849 108.800 -0.015 0.000 2.510 95 G HA2 -0.016 3.939 3.960 -0.009 0.000 0.212 95 G HA3 -0.016 3.937 3.960 -0.012 0.000 0.212 95 G C -0.784 174.109 174.900 -0.011 0.000 1.151 95 G CA 0.066 45.159 45.100 -0.012 0.000 0.817 95 G HN -0.401 7.821 8.290 -0.020 0.056 0.534 96 G N -0.182 108.609 108.800 -0.014 0.000 2.350 96 G HA2 -0.162 3.794 3.960 -0.005 0.000 0.276 96 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.276 96 G C -2.643 172.249 174.900 -0.012 0.000 1.313 96 G CA -0.433 44.662 45.100 -0.009 0.000 0.903 96 G HN -0.822 7.359 8.290 -0.021 0.096 0.490 97 D N 0.509 120.912 120.400 0.004 0.000 2.312 97 D HA 0.016 4.663 4.640 0.012 0.000 0.244 97 D C 0.345 176.640 176.300 -0.009 0.000 1.328 97 D CA 0.734 54.743 54.000 0.015 0.000 0.965 97 D CB 0.741 41.575 40.800 0.055 0.000 1.140 97 D HN 0.171 8.549 8.370 0.013 0.000 0.523 98 G N -2.882 105.914 108.800 -0.007 0.000 3.377 98 G HA2 0.153 4.101 3.960 -0.020 0.000 0.182 98 G HA3 0.153 4.239 3.960 -0.022 -0.139 0.182 98 G C -1.604 173.283 174.900 -0.022 0.000 1.166 98 G CA -0.308 44.781 45.100 -0.018 0.000 0.771 98 G HN -0.096 8.202 8.290 0.015 0.000 0.701 99 T N 2.431 116.977 114.554 -0.013 0.000 2.925 99 T HA 0.322 4.639 4.350 -0.055 0.000 0.285 99 T C -0.929 173.749 174.700 -0.036 0.000 1.021 99 T CA -0.751 61.331 62.100 -0.030 0.000 1.042 99 T CB 2.172 71.032 68.868 -0.014 0.000 1.037 99 T HN -0.065 8.178 8.240 0.005 0.000 0.481 100 S N 2.890 118.539 115.700 -0.085 0.000 2.429 100 S HA 0.675 5.337 4.470 -0.083 -0.241 0.302 100 S C 0.617 175.169 174.600 -0.079 0.000 1.115 100 S CA -1.627 56.507 58.200 -0.110 0.000 1.095 100 S CB 1.207 64.277 63.200 -0.215 0.000 0.987 100 S HN 0.129 8.380 8.310 -0.099 0.000 0.474 101 S N 5.135 120.793 115.700 -0.070 0.000 2.688 101 S HA -0.102 4.354 4.470 -0.024 0.000 0.248 101 S C -0.068 174.505 174.600 -0.046 0.000 1.361 101 S CA 0.395 58.567 58.200 -0.047 0.000 0.979 101 S CB 0.869 64.036 63.200 -0.056 0.000 0.947 101 S HN 0.595 8.853 8.310 -0.086 0.000 0.545 102 E N 0.761 120.948 120.200 -0.021 0.000 2.194 102 E HA -0.028 4.306 4.350 -0.026 0.000 0.284 102 E C -0.499 176.091 176.600 -0.017 0.000 1.035 102 E CA -0.254 56.138 56.400 -0.013 0.000 0.836 102 E CB 0.330 30.038 29.700 0.014 0.000 1.070 102 E HN 0.164 8.522 8.360 -0.003 0.000 0.401 103 Q N 3.162 122.940 119.800 -0.037 0.000 2.348 103 Q HA -0.306 4.221 4.340 -0.063 -0.224 0.331 103 Q C -0.102 175.880 176.000 -0.031 0.000 1.099 103 Q CA 0.785 56.559 55.803 -0.049 0.000 1.021 103 Q CB 0.365 29.068 28.738 -0.059 0.000 1.166 103 Q HN 0.202 8.445 8.270 -0.044 0.000 0.393 104 I N 3.547 124.081 120.570 -0.060 0.000 2.440 104 I HA 0.140 4.309 4.170 -0.002 0.000 0.294 104 I C -1.018 174.996 176.117 -0.172 0.000 0.995 104 I CA -0.818 60.424 61.300 -0.097 0.000 1.306 104 I CB 1.244 39.150 38.000 -0.157 0.000 1.407 104 I HN 0.699 8.805 8.210 -0.077 0.058 0.501 105 R N 5.670 126.069 120.500 -0.168 0.000 2.272 105 R HA 0.293 4.681 4.340 -0.134 -0.128 0.323 105 R C -1.416 174.684 176.300 -0.333 0.000 1.002 105 R CA -0.888 55.123 56.100 -0.148 0.000 0.900 105 R CB 0.574 30.872 30.300 -0.003 0.000 1.151 105 R HN 0.309 8.542 8.270 -0.061 0.000 0.507 106 I N 7.076 127.383 120.570 -0.438 0.000 2.354 106 I HA 0.338 4.005 4.170 -0.837 0.000 0.286 106 I C -1.940 174.068 176.117 -0.182 0.000 1.007 106 I CA -3.346 57.589 61.300 -0.609 0.000 1.167 106 I CB 1.735 39.242 38.000 -0.821 0.000 1.320 106 I HN -0.112 7.940 8.210 -0.264 0.000 0.458 107 P HA 0.110 4.531 4.420 0.001 0.000 0.275 107 P C -0.883 176.414 177.300 -0.004 0.000 1.227 107 P CA -0.638 62.470 63.100 0.014 0.000 0.781 107 P CB 0.177 31.920 31.700 0.072 0.000 0.906 108 R N -0.125 120.364 120.500 -0.018 0.000 3.127 108 R HA -0.237 4.053 4.340 -0.083 0.000 0.290 108 R C -0.280 176.013 176.300 -0.011 0.000 1.089 108 R CA 0.041 56.119 56.100 -0.038 0.000 1.188 108 R CB 0.007 30.291 30.300 -0.027 0.000 1.175 108 R HN -0.028 8.237 8.270 -0.008 0.000 0.550 109 I N 1.212 121.771 120.570 -0.019 0.000 2.556 109 I HA -0.049 4.127 4.170 0.011 0.000 0.284 109 I C 0.741 176.862 176.117 0.007 0.000 1.114 109 I CA 0.200 61.499 61.300 -0.003 0.000 1.418 109 I CB -0.585 37.407 38.000 -0.013 0.000 1.394 109 I HN 0.296 8.484 8.210 -0.036 0.000 0.552 110 T N 6.294 120.859 114.554 0.017 0.000 2.709 110 T HA -0.083 4.278 4.350 0.020 0.000 0.345 110 T C -0.284 174.422 174.700 0.010 0.000 1.086 110 T CA 0.139 62.249 62.100 0.017 0.000 1.084 110 T CB 0.584 69.464 68.868 0.020 0.000 1.000 110 T HN -0.035 8.219 8.240 0.024 0.000 0.549 111 S N 0.674 116.379 115.700 0.010 0.000 2.252 111 S HA 0.216 4.689 4.470 0.005 0.000 0.187 111 S C -1.059 173.545 174.600 0.006 0.000 1.587 111 S CA -0.253 57.951 58.200 0.007 0.000 1.215 111 S CB -0.250 62.954 63.200 0.006 0.000 1.085 111 S HN 0.065 8.382 8.310 0.012 0.000 0.466 112 S N 2.775 118.478 115.700 0.006 0.000 2.634 112 S HA 0.248 4.721 4.470 0.005 0.000 0.296 112 S C -0.558 174.044 174.600 0.003 0.000 1.104 112 S CA -0.214 57.989 58.200 0.005 0.000 0.920 112 S CB 1.334 64.538 63.200 0.006 0.000 1.111 112 S HN -0.129 8.184 8.310 0.005 0.000 0.493 113 G N 2.985 111.786 108.800 0.003 0.000 2.349 113 G HA2 0.189 4.150 3.960 0.002 0.000 0.281 113 G HA3 0.189 4.150 3.960 0.002 0.000 0.281 113 G C -2.196 172.705 174.900 0.002 0.000 1.182 113 G CA -0.653 44.448 45.100 0.002 0.000 0.899 113 G HN 0.209 8.501 8.290 0.003 0.000 0.455 114 P HA 0.090 4.510 4.420 0.001 0.000 0.277 114 P C -0.686 176.614 177.300 0.000 0.000 1.271 114 P CA -0.953 62.148 63.100 0.000 0.000 0.795 114 P CB 0.737 32.437 31.700 0.000 0.000 1.101 115 S N -2.196 113.504 115.700 -0.000 0.000 3.312 115 S HA -0.250 4.219 4.470 -0.001 0.000 0.423 115 S C -0.301 174.299 174.600 -0.000 0.000 0.840 115 S CA 0.244 58.443 58.200 -0.000 0.000 1.357 115 S CB -0.159 63.040 63.200 -0.001 0.000 0.969 115 S HN -0.164 8.146 8.310 -0.000 0.000 0.641 116 S N 4.449 120.148 115.700 -0.000 0.000 2.891 116 S HA 0.078 4.548 4.470 0.000 0.000 0.186 116 S C -0.008 174.592 174.600 -0.000 0.000 1.401 116 S CA 0.072 58.272 58.200 -0.000 0.000 1.035 116 S CB -0.978 62.222 63.200 0.000 0.000 1.293 116 S HN 0.384 8.693 8.310 -0.000 0.000 0.493 117 G N 0.000 108.800 108.800 -0.000 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 117 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 117 G HN 0.000 8.290 8.290 -0.000 0.000 0.925