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 2doc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQEY ILALADVPSS PYGVKIIELS QTTAKVSFNK PDSHGGVPIH DATA SEQUENCE HYQVDVKEVA SEIWKIVRSH GVQTMVVLNN LEPNTTYEIR VAAVNGKGQG DATA SEQUENCE DYSKIEIFQT LPVSGPSSG 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.006 0.000 0.502 2 S N 0.664 116.367 115.700 0.006 0.000 2.588 2 S HA 0.291 4.762 4.470 0.003 0.000 0.269 2 S C -1.570 173.032 174.600 0.003 0.000 1.157 2 S CA -0.001 58.202 58.200 0.004 0.000 0.824 2 S CB 0.962 64.165 63.200 0.005 0.000 1.126 2 S HN 0.069 8.383 8.310 0.006 0.000 0.464 3 S N 1.834 117.534 115.700 0.001 0.000 2.726 3 S HA 0.312 4.783 4.470 0.001 0.000 0.308 3 S C 0.604 175.203 174.600 -0.001 0.000 1.115 3 S CA -0.149 58.051 58.200 0.000 0.000 0.965 3 S CB 1.095 64.295 63.200 -0.000 0.000 1.145 3 S HN 0.038 8.348 8.310 0.000 0.000 0.532 4 G N -0.328 108.471 108.800 -0.002 0.000 2.645 4 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.239 4 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.239 4 G C -1.133 173.765 174.900 -0.004 0.000 1.331 4 G CA -0.537 44.561 45.100 -0.004 0.000 0.890 4 G HN -0.074 8.215 8.290 -0.001 0.000 0.572 5 S N 0.896 116.592 115.700 -0.007 0.000 2.481 5 S HA 0.287 4.754 4.470 -0.005 0.000 0.276 5 S C -0.803 173.791 174.600 -0.011 0.000 1.247 5 S CA 0.424 58.619 58.200 -0.009 0.000 1.053 5 S CB 0.385 63.578 63.200 -0.013 0.000 0.925 5 S HN -0.144 8.161 8.310 -0.009 0.000 0.491 6 S N 4.885 120.581 115.700 -0.006 0.000 2.547 6 S HA 0.135 4.594 4.470 -0.018 0.000 0.270 6 S C -0.148 174.457 174.600 0.008 0.000 1.150 6 S CA 0.438 58.635 58.200 -0.005 0.000 0.850 6 S CB 1.540 64.741 63.200 0.001 0.000 1.118 6 S HN 0.148 8.457 8.310 -0.002 0.000 0.461 7 G N 2.410 111.218 108.800 0.014 0.000 4.455 7 G HA2 -0.176 3.833 3.960 0.081 0.000 0.182 7 G HA3 -0.176 3.816 3.960 0.053 0.000 0.182 7 G C -0.306 174.647 174.900 0.088 0.000 1.631 7 G CA 0.842 45.977 45.100 0.059 0.000 0.878 7 G HN 0.275 8.562 8.290 -0.005 0.000 0.295 8 Q N 2.670 122.452 119.800 -0.030 0.000 2.620 8 Q HA 0.195 4.412 4.340 -0.205 0.000 0.333 8 Q C -1.362 174.308 176.000 -0.551 0.000 1.017 8 Q CA -0.497 55.147 55.803 -0.265 0.000 0.962 8 Q CB -1.513 27.142 28.738 -0.138 0.000 1.297 8 Q HN 0.479 8.730 8.270 -0.032 0.000 0.419 9 E N -1.185 118.761 120.200 -0.423 0.000 2.734 9 E HA 0.063 4.201 4.350 -0.352 0.000 0.211 9 E C -0.427 176.030 176.600 -0.239 0.000 0.991 9 E CA -0.422 55.791 56.400 -0.311 0.000 1.065 9 E CB 0.363 29.984 29.700 -0.132 0.000 1.047 9 E HN -0.291 7.848 8.360 -0.217 0.091 0.470 10 Y N -2.849 117.450 120.300 -0.002 0.000 2.130 10 Y HA -0.159 4.390 4.550 -0.002 0.000 0.287 10 Y C 0.915 176.815 175.900 -0.000 0.000 1.124 10 Y CA 1.771 59.870 58.100 -0.001 0.000 1.118 10 Y CB -0.546 37.914 38.460 -0.000 0.000 0.994 10 Y HN -0.049 7.404 8.280 -1.268 0.066 0.497 11 I N -3.034 117.596 120.570 0.101 0.000 4.033 11 I HA -0.000 4.215 4.170 0.076 0.000 0.296 11 I C 1.450 177.545 176.117 -0.036 0.000 1.210 11 I CA 0.260 61.617 61.300 0.095 0.000 1.341 11 I CB 0.690 38.820 38.000 0.217 0.000 1.369 11 I HN -0.479 7.616 8.210 -0.192 0.000 0.453 12 L N 0.290 121.417 121.223 -0.160 0.000 2.351 12 L HA -0.424 3.879 4.340 -0.062 0.000 0.220 12 L C 0.899 177.694 176.870 -0.126 0.000 1.127 12 L CA 2.564 57.318 54.840 -0.144 0.000 0.786 12 L CB -0.856 41.069 42.059 -0.224 0.000 0.914 12 L HN -0.183 7.861 8.230 -0.310 0.000 0.443 13 A N -3.923 118.814 122.820 -0.138 0.000 1.997 13 A HA -0.026 4.240 4.320 -0.090 0.000 0.212 13 A C 0.813 178.365 177.584 -0.053 0.000 1.178 13 A CA 1.469 53.449 52.037 -0.095 0.000 0.698 13 A CB 0.148 19.087 19.000 -0.102 0.000 0.842 13 A HN -0.268 7.704 8.150 -0.175 0.073 0.458 14 L N -1.817 119.384 121.223 -0.037 0.000 2.728 14 L HA 0.047 4.376 4.340 -0.019 0.000 0.235 14 L C -0.017 176.848 176.870 -0.008 0.000 1.197 14 L CA -0.978 53.852 54.840 -0.016 0.000 0.992 14 L CB -0.607 41.452 42.059 -0.001 0.000 1.263 14 L HN -0.514 7.578 8.230 -0.041 0.113 0.484 15 A N -1.164 121.648 122.820 -0.013 0.000 2.296 15 A HA -0.004 4.322 4.320 0.011 0.000 0.264 15 A C -1.360 176.219 177.584 -0.007 0.000 1.097 15 A CA -0.318 51.719 52.037 0.000 0.000 0.811 15 A CB 0.921 19.925 19.000 0.007 0.000 1.072 15 A HN -0.635 7.399 8.150 -0.026 0.100 0.495 16 D N -1.223 119.175 120.400 -0.002 0.000 2.689 16 D HA 0.234 4.862 4.640 -0.020 0.000 0.255 16 D C -1.189 175.103 176.300 -0.013 0.000 1.113 16 D CA -0.838 53.154 54.000 -0.014 0.000 1.115 16 D CB 3.521 44.309 40.800 -0.019 0.000 1.334 16 D HN -0.261 8.115 8.370 0.010 0.000 0.621 17 V N -5.422 114.475 119.914 -0.028 0.000 2.785 17 V HA 0.229 4.328 4.120 -0.035 0.000 0.300 17 V C -1.449 174.628 176.094 -0.028 0.000 1.062 17 V CA -2.784 59.493 62.300 -0.038 0.000 1.029 17 V CB 0.152 31.937 31.823 -0.063 0.000 1.024 17 V HN -0.008 8.163 8.190 -0.032 0.000 0.477 18 P HA 0.100 4.507 4.420 0.021 0.026 0.272 18 P C -0.688 176.600 177.300 -0.020 0.000 1.223 18 P CA -0.580 62.517 63.100 -0.004 0.000 0.784 18 P CB 1.103 32.799 31.700 -0.007 0.000 0.923 19 S N 2.417 118.120 115.700 0.005 0.000 2.624 19 S HA 0.045 4.507 4.470 -0.013 0.000 0.263 19 S C 0.331 174.949 174.600 0.031 0.000 1.287 19 S CA -0.927 57.278 58.200 0.008 0.000 0.990 19 S CB 1.277 64.485 63.200 0.014 0.000 0.950 19 S HN -0.418 7.903 8.310 0.019 0.000 0.561 20 S N 1.832 117.550 115.700 0.031 0.000 2.562 20 S HA 0.147 4.633 4.470 0.027 0.000 0.281 20 S C -1.442 173.233 174.600 0.125 0.000 1.333 20 S CA -1.521 56.710 58.200 0.052 0.000 1.052 20 S CB 0.341 63.567 63.200 0.044 0.000 0.884 20 S HN 0.156 8.477 8.310 0.018 0.000 0.506 21 P HA -0.009 4.601 4.420 0.316 0.000 0.275 21 P C -1.705 175.758 177.300 0.270 0.000 1.270 21 P CA -0.178 63.054 63.100 0.220 0.000 0.791 21 P CB 0.777 32.544 31.700 0.112 0.000 1.089 22 Y N -6.971 113.395 120.300 0.110 0.000 2.744 22 Y HA 0.097 4.692 4.550 0.074 0.000 0.330 22 Y C -0.850 175.120 175.900 0.117 0.000 1.263 22 Y CA -0.883 57.272 58.100 0.092 0.000 1.065 22 Y CB 0.894 39.397 38.460 0.071 0.000 1.306 22 Y HN -0.302 8.043 8.280 0.107 0.000 0.459 23 G N -1.082 107.762 108.800 0.073 0.000 2.196 23 G HA2 -0.420 3.592 3.960 0.087 0.000 0.268 23 G HA3 -0.420 3.388 3.960 -0.253 0.000 0.268 23 G C -0.809 174.095 174.900 0.007 0.000 0.975 23 G CA 1.077 46.155 45.100 -0.037 0.000 0.648 23 G HN 0.276 8.763 8.290 0.328 0.000 0.538 24 V N 1.242 121.200 119.914 0.073 0.000 2.509 24 V HA -0.178 4.250 4.120 0.205 -0.185 0.297 24 V C -1.158 174.996 176.094 0.100 0.000 1.014 24 V CA 0.299 62.678 62.300 0.131 0.000 1.127 24 V CB -0.128 31.757 31.823 0.103 0.000 0.925 24 V HN -0.389 7.753 8.190 0.080 0.095 0.480 25 K N 5.944 126.398 120.400 0.090 0.000 2.578 25 K HA 0.248 4.619 4.320 0.085 0.000 0.269 25 K C -2.173 174.449 176.600 0.038 0.000 0.941 25 K CA -2.005 54.322 56.287 0.066 0.000 0.847 25 K CB 2.217 34.743 32.500 0.045 0.000 1.397 25 K HN 0.564 8.762 8.250 0.102 0.114 0.422 26 I N 1.967 122.552 120.570 0.025 0.000 2.308 26 I HA 0.390 4.733 4.170 -0.057 -0.207 0.293 26 I C 0.592 176.686 176.117 -0.037 0.000 1.078 26 I CA -1.582 59.696 61.300 -0.037 0.000 1.292 26 I CB -1.477 36.472 38.000 -0.085 0.000 1.423 26 I HN 0.425 8.666 8.210 0.052 0.000 0.493 27 I N 2.447 122.987 120.570 -0.050 0.000 2.494 27 I HA 0.073 4.225 4.170 -0.030 0.000 0.250 27 I C 0.378 176.464 176.117 -0.052 0.000 1.112 27 I CA 0.999 62.272 61.300 -0.044 0.000 1.438 27 I CB 0.765 38.735 38.000 -0.050 0.000 1.111 27 I HN -0.258 7.917 8.210 -0.059 0.000 0.431 28 E N 0.992 121.148 120.200 -0.073 0.000 2.255 28 E HA 0.230 4.546 4.350 -0.058 0.000 0.245 28 E C -2.258 174.278 176.600 -0.106 0.000 0.909 28 E CA -1.339 55.017 56.400 -0.074 0.000 0.747 28 E CB 0.950 30.609 29.700 -0.069 0.000 1.215 28 E HN -0.312 7.997 8.360 -0.084 0.000 0.424 29 L N 5.012 126.180 121.223 -0.093 0.000 2.317 29 L HA 0.189 4.415 4.340 -0.190 0.000 0.281 29 L C -1.419 175.406 176.870 -0.075 0.000 1.024 29 L CA -0.588 54.181 54.840 -0.118 0.000 0.810 29 L CB 2.147 44.154 42.059 -0.087 0.000 1.240 29 L HN 0.373 8.565 8.230 -0.065 0.000 0.427 30 S N 4.785 120.434 115.700 -0.084 0.000 2.751 30 S HA 0.400 4.851 4.470 -0.032 0.000 0.310 30 S C 0.593 175.180 174.600 -0.022 0.000 1.128 30 S CA -1.397 56.774 58.200 -0.047 0.000 0.931 30 S CB 2.862 66.030 63.200 -0.054 0.000 1.177 30 S HN 0.514 8.746 8.310 -0.130 0.000 0.530 31 Q N -0.791 119.006 119.800 -0.005 0.000 2.378 31 Q HA -0.096 4.482 4.340 0.040 -0.214 0.205 31 Q C 0.449 176.458 176.000 0.014 0.000 0.954 31 Q CA 2.725 58.539 55.803 0.019 0.000 0.901 31 Q CB 0.137 28.887 28.738 0.019 0.000 0.981 31 Q HN 0.536 8.800 8.270 -0.010 0.000 0.483 32 T N -8.680 105.864 114.554 -0.017 0.000 3.010 32 T HA 0.261 4.766 4.350 -0.020 -0.167 0.252 32 T C -0.354 174.302 174.700 -0.072 0.000 0.963 32 T CA 0.240 62.322 62.100 -0.031 0.000 0.952 32 T CB 1.604 70.461 68.868 -0.019 0.000 1.182 32 T HN -0.369 7.816 8.240 -0.025 0.040 0.495 33 T N -3.238 111.268 114.554 -0.080 0.000 2.949 33 T HA 0.488 4.904 4.350 -0.117 -0.135 0.287 33 T C -2.119 172.472 174.700 -0.182 0.000 1.034 33 T CA -1.999 60.033 62.100 -0.113 0.000 1.018 33 T CB 3.137 71.954 68.868 -0.084 0.000 1.135 33 T HN -0.894 7.308 8.240 -0.063 0.000 0.532 34 A N -1.470 121.201 122.820 -0.248 0.000 2.485 34 A HA 0.309 4.421 4.320 -0.347 0.000 0.285 34 A C -2.374 175.015 177.584 -0.324 0.000 1.045 34 A CA -0.286 51.500 52.037 -0.418 0.000 0.792 34 A CB 2.675 21.110 19.000 -0.941 0.000 1.307 34 A HN 0.296 8.330 8.150 -0.194 0.000 0.406 35 K N 6.607 126.866 120.400 -0.235 0.000 2.227 35 K HA 0.415 4.826 4.320 -0.117 -0.161 0.280 35 K C -1.824 174.695 176.600 -0.135 0.000 1.041 35 K CA -0.855 55.343 56.287 -0.147 0.000 0.905 35 K CB 2.384 34.821 32.500 -0.106 0.000 1.068 35 K HN 0.752 8.763 8.250 -0.223 0.105 0.470 36 V N 6.917 126.795 119.914 -0.060 0.000 2.334 36 V HA 0.188 4.305 4.120 -0.006 0.000 0.281 36 V C -2.720 173.416 176.094 0.070 0.000 1.016 36 V CA -1.349 60.968 62.300 0.027 0.000 0.832 36 V CB 2.581 34.469 31.823 0.109 0.000 0.999 36 V HN 0.619 8.786 8.190 -0.037 0.000 0.439 37 S N 9.371 125.080 115.700 0.014 0.000 2.437 37 S HA 0.719 5.172 4.470 -0.272 -0.146 0.305 37 S C -0.990 173.590 174.600 -0.034 0.000 1.109 37 S CA -2.292 55.839 58.200 -0.115 0.000 1.099 37 S CB 1.405 64.523 63.200 -0.136 0.000 1.004 37 S HN 0.599 8.916 8.310 0.011 0.000 0.475 38 F N 4.434 124.282 119.950 -0.171 0.000 2.664 38 F HA 0.524 5.098 4.527 -0.192 -0.162 0.329 38 F C -1.750 173.877 175.800 -0.288 0.000 1.090 38 F CA -2.448 55.423 58.000 -0.215 0.000 0.978 38 F CB 2.284 41.167 39.000 -0.196 0.000 1.378 38 F HN 0.143 7.843 8.300 -0.999 0.000 0.495 39 N N 0.128 118.712 118.700 -0.193 0.000 2.384 39 N HA 0.263 4.827 4.740 -0.293 0.000 0.301 39 N C -0.196 175.240 175.510 -0.123 0.000 1.133 39 N CA -1.260 51.581 53.050 -0.348 0.000 0.853 39 N CB 3.113 41.156 38.487 -0.739 0.000 1.241 39 N HN 0.450 8.729 8.380 -0.168 0.000 0.502 40 K N 1.849 122.259 120.400 0.016 0.000 2.455 40 K HA -0.111 4.422 4.320 0.355 0.000 0.269 40 K C -1.731 175.065 176.600 0.327 0.000 0.972 40 K CA -0.246 56.181 56.287 0.233 0.000 0.938 40 K CB -0.361 32.269 32.500 0.216 0.000 0.931 40 K HN 0.249 8.476 8.250 -0.039 0.000 0.507 41 P HA 0.051 4.699 4.420 0.379 0.000 0.271 41 P C -0.370 177.087 177.300 0.260 0.000 1.216 41 P CA -0.750 62.539 63.100 0.316 0.000 0.776 41 P CB 0.602 32.436 31.700 0.223 0.000 0.881 42 D N -1.335 119.181 120.400 0.194 0.000 2.322 42 D HA -0.266 4.425 4.640 0.085 0.000 0.210 42 D C -0.870 175.461 176.300 0.051 0.000 0.983 42 D CA 1.681 55.721 54.000 0.065 0.000 0.902 42 D CB -0.009 40.755 40.800 -0.059 0.000 0.905 42 D HN 0.404 8.897 8.370 0.204 0.000 0.483 43 S N -3.158 112.577 115.700 0.058 0.000 2.588 43 S HA 0.128 4.588 4.470 -0.017 0.000 0.269 43 S C -2.205 172.415 174.600 0.032 0.000 1.157 43 S CA -0.904 57.290 58.200 -0.010 0.000 0.824 43 S CB 2.657 65.810 63.200 -0.078 0.000 1.126 43 S HN -0.748 7.547 8.310 0.092 0.070 0.464 44 H N -2.035 117.052 119.070 0.028 0.000 2.621 44 H HA 0.370 4.930 4.556 0.008 0.000 0.360 44 H C 0.313 175.638 175.328 -0.004 0.000 1.163 44 H CA -1.426 54.629 56.048 0.012 0.000 1.194 44 H CB 1.439 31.210 29.762 0.016 0.000 1.649 44 H HN 0.153 8.162 8.280 -0.452 0.000 0.532 45 G N 0.109 109.008 108.800 0.165 0.000 3.284 45 G HA2 -0.226 3.780 3.960 0.021 0.000 0.251 45 G HA3 -0.226 3.838 3.960 0.047 -0.076 0.251 45 G C 0.052 175.063 174.900 0.184 0.000 0.913 45 G CA -0.255 44.901 45.100 0.093 0.000 1.947 45 G HN 0.760 9.163 8.290 0.153 -0.021 0.635 46 G N 1.945 110.957 108.800 0.353 0.000 4.236 46 G HA2 -0.424 3.766 3.960 0.383 0.000 0.222 46 G HA3 -0.424 3.634 3.960 0.163 0.000 0.222 46 G C -0.395 174.657 174.900 0.254 0.000 1.354 46 G CA 1.003 46.307 45.100 0.340 0.000 0.966 46 G HN 0.198 8.521 8.290 0.203 0.090 0.624 47 V N 1.524 121.492 119.914 0.091 0.000 2.834 47 V HA 0.364 4.441 4.120 -0.071 0.000 0.301 47 V C -1.693 174.308 176.094 -0.155 0.000 1.066 47 V CA -3.651 58.618 62.300 -0.051 0.000 1.052 47 V CB -0.550 31.246 31.823 -0.045 0.000 1.021 47 V HN -0.156 8.020 8.190 0.100 0.074 0.480 48 P HA 0.071 4.326 4.420 -0.274 0.000 0.271 48 P C -0.176 177.073 177.300 -0.085 0.000 1.226 48 P CA -0.419 62.575 63.100 -0.176 0.000 0.765 48 P CB 0.471 32.100 31.700 -0.118 0.000 0.835 49 I N 3.075 123.599 120.570 -0.075 0.000 2.880 49 I HA -0.288 3.823 4.170 -0.099 0.000 0.296 49 I C 0.005 176.131 176.117 0.015 0.000 1.220 49 I CA 1.054 62.303 61.300 -0.085 0.000 1.435 49 I CB 0.104 37.994 38.000 -0.183 0.000 1.339 49 I HN 0.125 8.284 8.210 -0.085 0.000 0.583 50 H N 7.562 126.568 119.070 -0.106 0.000 2.406 50 H HA 0.129 4.700 4.556 0.026 0.000 0.304 50 H C -0.429 174.961 175.328 0.103 0.000 1.042 50 H CA 0.808 56.873 56.048 0.027 0.000 1.360 50 H CB 2.515 32.351 29.762 0.124 0.000 1.448 50 H HN 0.305 8.586 8.280 0.003 0.000 0.553 51 H N -7.343 111.660 119.070 -0.112 0.000 2.918 51 H HA 0.337 5.001 4.556 -0.021 -0.121 0.303 51 H C -2.600 172.601 175.328 -0.212 0.000 1.380 51 H CA -1.439 54.541 56.048 -0.112 0.000 1.134 51 H CB 1.384 31.086 29.762 -0.100 0.000 1.842 51 H HN -0.604 7.548 8.280 -0.213 0.000 0.533 52 Y N -2.996 117.340 120.300 0.059 0.000 2.377 52 Y HA 0.343 4.928 4.550 -0.127 -0.111 0.339 52 Y C -1.240 174.691 175.900 0.053 0.000 1.011 52 Y CA -1.099 57.002 58.100 0.001 0.000 1.093 52 Y CB 2.698 41.249 38.460 0.151 0.000 1.201 52 Y HN 0.204 8.766 8.280 0.470 0.000 0.455 53 Q N 2.217 122.081 119.800 0.106 0.000 2.340 53 Q HA 0.292 4.757 4.340 0.209 0.000 0.259 53 Q C -1.609 174.508 176.000 0.194 0.000 0.964 53 Q CA -0.967 54.928 55.803 0.154 0.000 0.900 53 Q CB 1.613 30.404 28.738 0.088 0.000 1.228 53 Q HN 0.016 8.291 8.270 0.008 0.000 0.449 54 V N 7.963 127.989 119.914 0.186 0.000 2.435 54 V HA 0.552 4.973 4.120 0.150 -0.211 0.290 54 V C -1.688 174.509 176.094 0.173 0.000 1.030 54 V CA -1.533 60.865 62.300 0.164 0.000 0.881 54 V CB 1.965 33.878 31.823 0.151 0.000 0.983 54 V HN -0.299 8.003 8.190 0.187 0.000 0.445 55 D N 7.150 127.644 120.400 0.158 0.000 2.505 55 D HA 0.730 5.762 4.640 0.250 -0.242 0.250 55 D C -1.793 174.748 176.300 0.402 0.000 1.164 55 D CA -1.318 52.821 54.000 0.233 0.000 0.870 55 D CB 2.868 43.674 40.800 0.011 0.000 1.160 55 D HN -0.189 8.255 8.370 0.123 0.000 0.549 56 V N 5.452 125.569 119.914 0.338 0.000 2.715 56 V HA 0.977 5.502 4.120 0.235 -0.263 0.310 56 V C -2.563 173.544 176.094 0.023 0.000 1.054 56 V CA -2.784 59.647 62.300 0.217 0.000 0.928 56 V CB 4.215 36.167 31.823 0.215 0.000 1.007 56 V HN 0.254 8.613 8.190 0.283 0.000 0.437 57 K N 4.991 125.266 120.400 -0.208 0.000 2.610 57 K HA 0.318 4.552 4.320 -0.142 0.000 0.278 57 K C -2.282 174.111 176.600 -0.344 0.000 0.964 57 K CA -0.657 55.406 56.287 -0.374 0.000 0.859 57 K CB 3.446 35.368 32.500 -0.964 0.000 1.434 57 K HN 0.002 8.147 8.250 -0.175 0.000 0.410 58 E N 2.592 122.612 120.200 -0.301 0.000 2.392 58 E HA -0.145 3.962 4.350 -0.699 -0.176 0.264 58 E C 0.067 176.416 176.600 -0.419 0.000 1.024 58 E CA 1.113 57.228 56.400 -0.475 0.000 0.903 58 E CB 0.391 29.829 29.700 -0.436 0.000 0.963 58 E HN 0.493 8.723 8.360 -0.217 0.000 0.432 59 V N 3.750 123.428 119.914 -0.394 0.000 3.026 59 V HA -0.239 3.866 4.120 -0.268 -0.145 0.265 59 V C 0.361 176.321 176.094 -0.224 0.000 1.121 59 V CA 2.265 64.398 62.300 -0.278 0.000 1.142 59 V CB 0.137 31.825 31.823 -0.225 0.000 0.730 59 V HN -0.160 7.749 8.190 -0.469 0.000 0.503 60 A N -1.985 120.692 122.820 -0.239 0.000 2.035 60 A HA -0.034 4.200 4.320 -0.143 0.000 0.208 60 A C -0.082 177.401 177.584 -0.168 0.000 1.206 60 A CA 0.480 52.412 52.037 -0.176 0.000 0.773 60 A CB 0.192 19.096 19.000 -0.160 0.000 0.878 60 A HN -0.116 7.780 8.150 -0.295 0.076 0.469 61 S N -1.664 113.910 115.700 -0.211 0.000 2.614 61 S HA 0.002 4.389 4.470 -0.138 0.000 0.265 61 S C -0.502 173.966 174.600 -0.221 0.000 1.303 61 S CA -0.028 58.059 58.200 -0.189 0.000 1.000 61 S CB 1.213 64.300 63.200 -0.189 0.000 0.935 61 S HN -0.556 7.495 8.310 -0.257 0.104 0.551 62 E N 2.868 122.970 120.200 -0.163 0.000 2.624 62 E HA 0.131 4.373 4.350 -0.180 0.000 0.210 62 E C -1.336 175.196 176.600 -0.113 0.000 0.997 62 E CA -1.255 55.066 56.400 -0.132 0.000 0.999 62 E CB 0.553 30.228 29.700 -0.042 0.000 1.040 62 E HN 0.443 8.730 8.360 -0.121 0.000 0.469 63 I N 1.778 122.243 120.570 -0.174 0.000 2.330 63 I HA 0.030 4.213 4.170 0.021 0.000 0.289 63 I C -1.046 174.983 176.117 -0.146 0.000 1.001 63 I CA -1.038 60.215 61.300 -0.079 0.000 1.193 63 I CB 0.815 38.794 38.000 -0.035 0.000 1.345 63 I HN -0.948 7.064 8.210 -0.217 0.069 0.461 64 W N 7.859 129.158 121.300 -0.000 0.000 2.338 64 W HA -0.042 4.615 4.660 -0.005 0.000 0.307 64 W C -0.655 175.872 176.519 0.014 0.000 1.167 64 W CA -0.404 56.940 57.345 -0.003 0.000 1.208 64 W CB 1.087 30.533 29.460 -0.024 0.000 1.228 64 W HN 0.284 8.637 8.180 0.288 0.000 0.499 65 K N 3.874 124.417 120.400 0.239 0.000 2.240 65 K HA 0.325 4.732 4.320 0.146 0.000 0.271 65 K C -1.464 175.249 176.600 0.187 0.000 1.018 65 K CA -1.516 54.872 56.287 0.168 0.000 0.874 65 K CB 1.706 34.271 32.500 0.108 0.000 1.098 65 K HN 0.373 8.752 8.250 0.214 0.000 0.458 66 I N 4.333 124.994 120.570 0.151 0.000 2.331 66 I HA 0.603 5.082 4.170 0.161 -0.213 0.292 66 I C 0.242 176.425 176.117 0.110 0.000 0.998 66 I CA -2.354 59.029 61.300 0.139 0.000 1.267 66 I CB 0.181 38.255 38.000 0.124 0.000 1.386 66 I HN 0.431 8.720 8.210 0.132 0.000 0.476 67 V N 8.933 128.916 119.914 0.116 0.000 2.380 67 V HA 0.204 4.362 4.120 0.065 0.000 0.286 67 V C -1.410 174.742 176.094 0.098 0.000 1.015 67 V CA -1.071 61.282 62.300 0.090 0.000 0.834 67 V CB 1.198 33.075 31.823 0.090 0.000 1.009 67 V HN 0.733 9.006 8.190 0.139 0.000 0.428 68 R N 4.395 124.928 120.500 0.055 0.000 2.500 68 R HA 0.333 4.770 4.340 0.161 0.000 0.275 68 R C 0.027 176.321 176.300 -0.010 0.000 1.051 68 R CA -0.396 55.738 56.100 0.057 0.000 1.088 68 R CB 1.405 31.684 30.300 -0.035 0.000 1.063 68 R HN 0.413 8.696 8.270 0.022 0.000 0.511 69 S N 2.357 118.087 115.700 0.051 0.000 2.707 69 S HA 0.122 4.607 4.470 0.024 0.000 0.276 69 S C -0.561 173.971 174.600 -0.113 0.000 1.179 69 S CA -0.731 57.488 58.200 0.031 0.000 0.992 69 S CB 1.289 64.588 63.200 0.164 0.000 1.030 69 S HN 0.577 8.981 8.310 0.156 0.000 0.554 70 H N 0.530 119.616 119.070 0.027 0.000 2.591 70 H HA 0.191 4.729 4.556 -0.030 0.000 0.302 70 H C -0.728 174.595 175.328 -0.008 0.000 1.163 70 H CA 0.417 56.461 56.048 -0.007 0.000 1.049 70 H CB -1.000 28.758 29.762 -0.007 0.000 1.543 70 H HN 0.142 8.605 8.280 0.168 -0.082 0.523 71 G N -1.250 107.590 108.800 0.066 0.000 2.350 71 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.276 71 G HA3 -0.163 3.839 3.960 0.070 0.000 0.276 71 G C -2.352 172.615 174.900 0.112 0.000 1.313 71 G CA 0.067 45.199 45.100 0.054 0.000 0.903 71 G HN -0.639 7.587 8.290 0.042 0.088 0.490 72 V N -2.648 117.340 119.914 0.123 0.000 3.416 72 V HA 0.144 4.428 4.120 0.273 0.000 0.334 72 V C -0.780 175.465 176.094 0.251 0.000 1.271 72 V CA -0.307 62.123 62.300 0.215 0.000 1.274 72 V CB -0.627 31.291 31.823 0.158 0.000 1.153 72 V HN -0.009 8.234 8.190 0.089 0.000 0.433 73 Q N 0.349 120.245 119.800 0.160 0.000 2.354 73 Q HA 0.007 4.332 4.340 -0.025 0.000 0.244 73 Q C 0.083 175.991 176.000 -0.152 0.000 0.969 73 Q CA -0.123 55.685 55.803 0.009 0.000 0.885 73 Q CB 0.827 29.558 28.738 -0.012 0.000 1.241 73 Q HN -0.411 7.837 8.270 0.157 0.117 0.461 74 T N -4.102 110.149 114.554 -0.506 0.000 3.176 74 T HA 0.069 3.446 4.350 -1.622 0.000 0.263 74 T C -0.896 172.917 174.700 -1.480 0.000 1.021 74 T CA -0.319 60.925 62.100 -1.427 0.000 0.905 74 T CB 0.115 68.153 68.868 -1.383 0.000 1.057 74 T HN 0.278 8.288 8.240 -0.384 0.000 0.558 75 M N 1.831 121.079 119.600 -0.587 0.000 2.263 75 M HA 0.580 5.038 4.480 -0.360 -0.194 0.295 75 M C -1.758 174.485 176.300 -0.094 0.000 1.028 75 M CA -0.993 54.115 55.300 -0.320 0.000 0.921 75 M CB 3.662 36.118 32.600 -0.241 0.000 1.601 75 M HN -0.695 7.284 8.290 -0.380 0.083 0.440 76 V N 5.893 125.805 119.914 -0.004 0.000 2.932 76 V HA 0.297 4.435 4.120 0.031 0.000 0.307 76 V C -2.435 173.668 176.094 0.015 0.000 1.147 76 V CA -1.011 61.315 62.300 0.043 0.000 0.951 76 V CB 4.418 36.311 31.823 0.117 0.000 1.031 76 V HN 0.187 8.378 8.190 0.001 0.000 0.426 77 V N 5.635 125.550 119.914 0.002 0.000 2.427 77 V HA 0.161 4.376 4.120 -0.062 -0.133 0.286 77 V C -0.875 175.205 176.094 -0.023 0.000 1.034 77 V CA -2.086 60.195 62.300 -0.032 0.000 0.893 77 V CB 0.844 32.644 31.823 -0.037 0.000 0.982 77 V HN 0.154 8.354 8.190 0.018 0.000 0.452 78 L N 7.387 128.573 121.223 -0.061 0.000 2.360 78 L HA 0.309 4.647 4.340 -0.004 0.000 0.271 78 L C -1.303 175.531 176.870 -0.060 0.000 1.057 78 L CA -0.828 53.986 54.840 -0.043 0.000 0.803 78 L CB 1.182 43.215 42.059 -0.044 0.000 1.207 78 L HN 0.780 8.817 8.230 -0.110 0.127 0.445 79 N N -0.506 118.172 118.700 -0.037 0.000 2.774 79 N HA -0.016 4.689 4.740 -0.058 0.000 0.264 79 N C -1.048 174.441 175.510 -0.035 0.000 1.415 79 N CA -0.816 52.211 53.050 -0.039 0.000 0.815 79 N CB 2.049 40.525 38.487 -0.018 0.000 1.514 79 N HN 0.040 8.411 8.380 -0.016 0.000 0.523 80 N N -2.152 116.532 118.700 -0.027 0.000 2.771 80 N HA -0.409 4.328 4.740 -0.004 0.000 0.249 80 N C -2.008 173.487 175.510 -0.025 0.000 1.069 80 N CA 0.958 54.001 53.050 -0.013 0.000 0.688 80 N CB -1.039 37.450 38.487 0.004 0.000 0.928 80 N HN 0.297 8.662 8.380 -0.026 0.000 0.551 81 L N -3.466 117.724 121.223 -0.054 0.000 2.333 81 L HA 0.286 4.606 4.340 -0.033 0.000 0.263 81 L C -0.749 176.139 176.870 0.030 0.000 1.014 81 L CA -1.394 53.391 54.840 -0.093 0.000 0.820 81 L CB 2.335 44.171 42.059 -0.371 0.000 1.352 81 L HN -0.624 7.576 8.230 -0.049 0.000 0.421 82 E N 1.330 121.641 120.200 0.186 0.000 2.266 82 E HA 0.333 4.743 4.350 0.100 0.000 0.277 82 E C -2.114 174.601 176.600 0.193 0.000 1.018 82 E CA -2.802 53.702 56.400 0.173 0.000 0.840 82 E CB 0.464 30.264 29.700 0.167 0.000 1.082 82 E HN 0.094 8.674 8.360 0.367 0.000 0.395 83 P HA -0.066 4.552 4.420 0.108 -0.132 0.272 83 P C -0.192 177.168 177.300 0.102 0.000 1.230 83 P CA -0.320 62.840 63.100 0.099 0.000 0.788 83 P CB 0.761 32.495 31.700 0.058 0.000 0.949 84 N N -0.894 117.864 118.700 0.096 0.000 2.735 84 N HA -0.439 4.343 4.740 0.070 0.000 0.248 84 N C -1.697 173.851 175.510 0.064 0.000 1.083 84 N CA 1.386 54.478 53.050 0.070 0.000 0.703 84 N CB -0.674 37.837 38.487 0.040 0.000 1.005 84 N HN 0.283 8.722 8.380 0.098 0.000 0.550 85 T N -0.345 114.286 114.554 0.129 0.000 2.906 85 T HA 0.291 4.600 4.350 -0.069 0.000 0.295 85 T C -1.924 172.800 174.700 0.040 0.000 1.075 85 T CA -1.101 61.014 62.100 0.025 0.000 1.005 85 T CB 3.972 72.832 68.868 -0.012 0.000 1.136 85 T HN -0.328 8.023 8.240 0.213 0.017 0.498 86 T N 3.275 117.647 114.554 -0.302 0.000 2.888 86 T HA 0.567 5.079 4.350 0.018 -0.151 0.284 86 T C -1.158 173.126 174.700 -0.693 0.000 1.017 86 T CA -0.115 61.828 62.100 -0.262 0.000 1.022 86 T CB 2.301 71.052 68.868 -0.196 0.000 1.013 86 T HN 0.135 8.140 8.240 -0.393 0.000 0.465 87 Y N 1.659 121.633 120.300 -0.543 0.000 2.504 87 Y HA 0.254 4.663 4.550 -0.427 -0.115 0.344 87 Y C -1.812 173.642 175.900 -0.744 0.000 1.023 87 Y CA -1.728 55.988 58.100 -0.640 0.000 1.020 87 Y CB 3.472 41.550 38.460 -0.636 0.000 1.282 87 Y HN 0.855 8.906 8.280 -0.381 0.000 0.454 88 E N 1.655 121.669 120.200 -0.310 0.000 2.146 88 E HA 0.732 5.175 4.350 -0.170 -0.195 0.282 88 E C -0.978 175.629 176.600 0.013 0.000 0.989 88 E CA -1.002 55.304 56.400 -0.157 0.000 0.799 88 E CB 1.837 31.497 29.700 -0.066 0.000 1.088 88 E HN 0.767 8.942 8.360 -0.309 0.000 0.397 89 I N 4.793 125.418 120.570 0.092 0.000 2.646 89 I HA 0.935 5.534 4.170 0.272 -0.267 0.299 89 I C -2.680 173.534 176.117 0.162 0.000 1.036 89 I CA -3.010 58.422 61.300 0.220 0.000 1.074 89 I CB 4.285 42.499 38.000 0.358 0.000 1.258 89 I HN 0.913 9.043 8.210 0.048 0.109 0.430 90 R N 5.890 126.456 120.500 0.109 0.000 2.574 90 R HA 0.383 4.757 4.340 0.057 0.000 0.288 90 R C -2.003 174.336 176.300 0.065 0.000 1.004 90 R CA -1.631 54.490 56.100 0.036 0.000 0.895 90 R CB 3.190 33.409 30.300 -0.134 0.000 1.191 90 R HN -0.074 8.277 8.270 0.134 0.000 0.444 91 V N 2.938 122.858 119.914 0.010 0.000 2.427 91 V HA 0.363 4.429 4.120 -0.089 0.000 0.286 91 V C -1.482 174.605 176.094 -0.012 0.000 1.034 91 V CA -1.378 60.840 62.300 -0.137 0.000 0.893 91 V CB 1.130 32.583 31.823 -0.617 0.000 0.982 91 V HN -0.155 8.037 8.190 0.003 0.000 0.452 92 A N 6.222 129.054 122.820 0.020 0.000 2.469 92 A HA 0.584 4.870 4.320 -0.057 0.000 0.299 92 A C -2.454 175.099 177.584 -0.051 0.000 1.098 92 A CA -1.942 50.056 52.037 -0.065 0.000 0.737 92 A CB 4.268 23.055 19.000 -0.356 0.000 1.312 92 A HN -0.043 8.127 8.150 0.035 0.000 0.414 93 A N 0.343 123.083 122.820 -0.133 0.000 2.253 93 A HA 0.345 4.389 4.320 -0.461 0.000 0.316 93 A C -2.139 175.249 177.584 -0.327 0.000 1.327 93 A CA -1.184 50.690 52.037 -0.272 0.000 0.917 93 A CB 0.812 19.713 19.000 -0.164 0.000 1.162 93 A HN 0.540 8.606 8.150 -0.141 0.000 0.535 94 V N 6.063 125.699 119.914 -0.463 0.000 2.398 94 V HA 0.525 4.668 4.120 -0.299 -0.202 0.286 94 V C -1.102 174.776 176.094 -0.360 0.000 1.026 94 V CA -1.737 60.304 62.300 -0.432 0.000 0.868 94 V CB 1.138 32.597 31.823 -0.606 0.000 0.982 94 V HN -0.146 7.681 8.190 -0.605 0.000 0.443 95 N N 6.511 125.100 118.700 -0.185 0.000 2.831 95 N HA 0.209 4.924 4.740 -0.040 0.000 0.276 95 N C 0.628 176.106 175.510 -0.054 0.000 1.416 95 N CA -2.241 50.755 53.050 -0.090 0.000 0.799 95 N CB 2.137 40.571 38.487 -0.088 0.000 1.554 95 N HN -0.166 8.115 8.380 -0.165 0.000 0.541 96 G N -1.050 107.714 108.800 -0.059 0.000 2.656 96 G HA2 -0.397 3.526 3.960 -0.062 0.000 0.223 96 G HA3 -0.397 3.515 3.960 -0.080 0.000 0.223 96 G C 0.455 175.325 174.900 -0.049 0.000 1.130 96 G CA 2.191 47.253 45.100 -0.064 0.000 0.758 96 G HN 0.538 8.785 8.290 -0.071 0.000 0.608 97 K N -0.341 120.028 120.400 -0.051 0.000 2.001 97 K HA -0.130 4.164 4.320 -0.043 0.000 0.208 97 K C 0.199 176.768 176.600 -0.051 0.000 1.048 97 K CA 0.460 56.719 56.287 -0.047 0.000 0.932 97 K CB 0.384 32.858 32.500 -0.044 0.000 0.715 97 K HN -0.763 7.578 8.250 -0.053 -0.123 0.437 98 G N -2.663 106.096 108.800 -0.067 0.000 2.350 98 G HA2 -0.117 3.807 3.960 -0.060 0.000 0.276 98 G HA3 -0.117 3.802 3.960 -0.069 0.000 0.276 98 G C -2.658 172.167 174.900 -0.126 0.000 1.313 98 G CA -0.400 44.653 45.100 -0.077 0.000 0.903 98 G HN -0.538 7.948 8.290 -0.076 -0.241 0.490 99 Q N 2.718 122.430 119.800 -0.148 0.000 2.472 99 Q HA 0.092 4.426 4.340 -0.251 -0.144 0.227 99 Q C 0.999 176.856 176.000 -0.238 0.000 1.156 99 Q CA -0.842 54.822 55.803 -0.231 0.000 0.924 99 Q CB -0.211 28.363 28.738 -0.274 0.000 1.354 99 Q HN 0.209 8.409 8.270 -0.118 0.000 0.525 100 G N 8.302 116.981 108.800 -0.203 0.000 2.996 100 G HA2 -0.357 3.528 3.960 -0.124 0.000 0.201 100 G HA3 -0.357 3.721 3.960 -0.134 -0.199 0.201 100 G C -0.775 174.006 174.900 -0.197 0.000 1.415 100 G CA 1.017 46.020 45.100 -0.161 0.000 0.789 100 G HN -0.067 8.107 8.290 -0.194 0.000 0.722 101 D N -2.114 118.162 120.400 -0.206 0.000 2.581 101 D HA 0.222 4.720 4.640 -0.236 0.000 0.232 101 D C -1.727 174.437 176.300 -0.226 0.000 1.143 101 D CA -0.464 53.418 54.000 -0.196 0.000 0.881 101 D CB 3.942 44.696 40.800 -0.076 0.000 1.500 101 D HN -0.237 8.027 8.370 -0.177 0.000 0.458 102 Y N -0.620 119.645 120.300 -0.060 0.000 2.304 102 Y HA 0.042 4.551 4.550 -0.068 0.000 0.328 102 Y C 0.639 176.516 175.900 -0.039 0.000 1.123 102 Y CA 0.077 58.138 58.100 -0.065 0.000 1.218 102 Y CB 0.947 39.348 38.460 -0.098 0.000 1.207 102 Y HN -0.003 8.278 8.280 0.001 0.000 0.495 103 S N 2.681 118.470 115.700 0.149 0.000 2.600 103 S HA 0.029 4.547 4.470 0.079 0.000 0.265 103 S C -0.374 174.277 174.600 0.085 0.000 1.325 103 S CA -0.089 58.165 58.200 0.090 0.000 1.002 103 S CB 1.601 64.834 63.200 0.056 0.000 0.921 103 S HN 0.353 8.765 8.310 0.170 0.000 0.554 104 K N 3.108 123.552 120.400 0.073 0.000 2.401 104 K HA -0.213 4.142 4.320 0.057 0.000 0.267 104 K C -0.292 176.346 176.600 0.063 0.000 1.140 104 K CA 0.604 56.929 56.287 0.064 0.000 1.199 104 K CB 0.086 32.624 32.500 0.065 0.000 0.822 104 K HN 0.318 8.614 8.250 0.076 0.000 0.488 105 I N 5.460 126.062 120.570 0.054 0.000 3.015 105 I HA -0.281 3.921 4.170 0.054 0.000 0.309 105 I C 0.239 176.397 176.117 0.068 0.000 1.229 105 I CA 0.583 61.917 61.300 0.057 0.000 1.430 105 I CB -1.884 36.150 38.000 0.057 0.000 1.347 105 I HN 0.229 8.468 8.210 0.048 0.000 0.544 106 E N 8.264 128.516 120.200 0.086 0.000 2.204 106 E HA 0.229 4.633 4.350 0.091 0.000 0.276 106 E C -1.572 175.073 176.600 0.075 0.000 0.974 106 E CA -1.988 54.474 56.400 0.103 0.000 0.815 106 E CB 2.741 32.532 29.700 0.152 0.000 1.119 106 E HN 0.685 9.003 8.360 0.094 0.098 0.393 107 I N 1.509 122.118 120.570 0.064 0.000 2.439 107 I HA 0.375 4.631 4.170 -0.133 -0.166 0.285 107 I C -0.761 175.393 176.117 0.062 0.000 1.021 107 I CA -1.010 60.277 61.300 -0.021 0.000 1.091 107 I CB 1.266 39.250 38.000 -0.028 0.000 1.242 107 I HN 0.266 8.529 8.210 0.089 0.000 0.439 108 F N 6.111 126.112 119.950 0.085 0.000 2.532 108 F HA 0.571 5.136 4.527 0.064 0.000 0.321 108 F C -2.580 173.296 175.800 0.126 0.000 1.089 108 F CA -2.653 55.397 58.000 0.084 0.000 0.926 108 F CB 3.351 42.392 39.000 0.069 0.000 1.168 108 F HN 0.337 8.305 8.300 -0.554 0.000 0.459 109 Q N 5.035 125.060 119.800 0.374 0.000 2.333 109 Q HA 0.448 5.143 4.340 0.317 -0.164 0.268 109 Q C -0.144 176.046 176.000 0.316 0.000 1.007 109 Q CA -1.917 54.064 55.803 0.296 0.000 0.810 109 Q CB 2.842 31.662 28.738 0.138 0.000 1.264 109 Q HN 0.268 8.732 8.270 0.322 0.000 0.452 110 T N 2.916 117.688 114.554 0.362 0.000 2.791 110 T HA -0.161 4.371 4.350 0.163 -0.084 0.323 110 T C -0.079 174.699 174.700 0.131 0.000 1.082 110 T CA 0.205 62.433 62.100 0.214 0.000 1.084 110 T CB 0.906 69.891 68.868 0.194 0.000 0.992 110 T HN 0.102 8.633 8.240 0.484 0.000 0.547 111 L N -0.835 120.434 121.223 0.077 0.000 2.371 111 L HA 0.257 4.631 4.340 0.057 0.000 0.272 111 L C -1.094 175.806 176.870 0.049 0.000 1.124 111 L CA -2.128 52.744 54.840 0.053 0.000 0.816 111 L CB -0.335 41.741 42.059 0.029 0.000 1.129 111 L HN -0.342 7.795 8.230 0.057 0.127 0.448 112 P HA 0.042 4.486 4.420 0.040 0.000 0.270 112 P C -0.734 176.582 177.300 0.025 0.000 1.242 112 P CA -0.553 62.567 63.100 0.034 0.000 0.768 112 P CB -0.121 31.596 31.700 0.028 0.000 0.820 113 V N 5.443 125.373 119.914 0.025 0.000 2.839 113 V HA -0.376 3.753 4.120 0.016 0.000 0.296 113 V C 0.639 176.741 176.094 0.013 0.000 1.239 113 V CA 1.652 63.963 62.300 0.018 0.000 1.349 113 V CB 0.333 32.166 31.823 0.017 0.000 0.852 113 V HN 0.148 8.356 8.190 0.031 0.000 0.504 114 S N 4.339 120.045 115.700 0.010 0.000 2.830 114 S HA 0.115 4.590 4.470 0.008 0.000 0.249 114 S C 0.152 174.755 174.600 0.005 0.000 1.084 114 S CA 0.432 58.636 58.200 0.008 0.000 0.852 114 S CB 1.160 64.364 63.200 0.007 0.000 0.802 114 S HN 0.629 8.945 8.310 0.009 0.000 0.481 115 G N 1.810 110.613 108.800 0.004 0.000 2.322 115 G HA2 -0.038 3.925 3.960 0.004 0.000 0.289 115 G HA3 -0.038 3.924 3.960 0.003 0.000 0.289 115 G C -2.687 172.214 174.900 0.001 0.000 1.687 115 G CA -0.271 44.831 45.100 0.003 0.000 0.944 115 G HN -0.706 7.587 8.290 0.005 0.000 0.718 116 P HA 0.037 4.456 4.420 -0.001 0.000 0.223 116 P C -0.240 177.059 177.300 -0.001 0.000 1.151 116 P CA 0.267 63.366 63.100 -0.001 0.000 0.787 116 P CB 0.667 32.366 31.700 -0.000 0.000 0.788 117 S N 0.450 116.150 115.700 -0.001 0.000 2.422 117 S HA 0.008 4.477 4.470 -0.002 0.000 0.283 117 S C -0.139 174.460 174.600 -0.002 0.000 1.163 117 S CA -0.443 57.756 58.200 -0.001 0.000 1.054 117 S CB 0.285 63.485 63.200 -0.001 0.000 0.967 117 S HN -0.430 7.844 8.310 -0.000 0.036 0.499 118 S N 5.415 121.114 115.700 -0.002 0.000 2.642 118 S HA -0.120 4.348 4.470 -0.003 0.000 0.308 118 S C 0.020 174.619 174.600 -0.002 0.000 1.255 118 S CA 0.515 58.714 58.200 -0.003 0.000 1.057 118 S CB 0.538 63.735 63.200 -0.004 0.000 0.785 118 S HN 0.039 8.347 8.310 -0.003 0.000 0.500 119 G N 0.000 108.799 108.800 -0.002 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 119 G HN 0.000 8.289 8.290 -0.002 0.000 0.925