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 2eea_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPES PLQFYVNYPN SGSVSAYGPG LVYGVANKTA TFTIVTEDAG DATA SEQUENCE EGGLDLAIEG PSKAEISCID NKDGTCTVTY LPTLPGDYSI LVKYNDKHIP DATA SEQUENCE GSPFTAKITD DSRRC 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.650 116.350 115.700 -0.000 0.000 2.533 2 S HA 0.682 5.152 4.470 -0.001 0.000 0.271 2 S C -1.456 173.144 174.600 -0.000 0.000 1.143 2 S CA -0.676 57.524 58.200 -0.000 0.000 0.891 2 S CB 1.700 64.900 63.200 -0.000 0.000 1.105 2 S HN 0.331 8.641 8.310 -0.000 0.000 0.468 3 S N 1.155 116.855 115.700 -0.001 0.000 2.607 3 S HA 0.776 5.246 4.470 -0.000 0.000 0.273 3 S C -1.407 173.193 174.600 -0.001 0.000 1.148 3 S CA -0.329 57.871 58.200 -0.001 0.000 0.833 3 S CB 2.423 65.623 63.200 -0.000 0.000 1.130 3 S HN 0.613 8.922 8.310 -0.001 0.000 0.470 4 G N 0.649 109.449 108.800 -0.001 0.000 2.088 4 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.222 4 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.222 4 G C -1.951 172.948 174.900 -0.001 0.000 1.690 4 G CA -0.281 44.818 45.100 -0.001 0.000 0.923 4 G HN -0.091 8.199 8.290 -0.001 0.000 0.730 5 S N 2.348 118.047 115.700 -0.001 0.000 2.513 5 S HA 0.395 4.865 4.470 -0.000 0.000 0.299 5 S C 1.063 175.662 174.600 -0.001 0.000 1.087 5 S CA -1.147 57.052 58.200 -0.001 0.000 1.012 5 S CB 2.306 65.506 63.200 0.000 0.000 1.044 5 S HN -0.173 8.136 8.310 -0.002 0.000 0.485 6 S N 4.138 119.838 115.700 -0.001 0.000 2.368 6 S HA -0.111 4.357 4.470 -0.003 0.000 0.225 6 S C 0.730 175.329 174.600 -0.002 0.000 1.030 6 S CA 0.540 58.739 58.200 -0.002 0.000 0.999 6 S CB 0.430 63.630 63.200 -0.001 0.000 0.844 6 S HN 0.449 8.759 8.310 -0.000 0.000 0.459 7 G N 2.592 111.392 108.800 -0.000 0.000 2.539 7 G HA2 -0.182 3.778 3.960 0.001 0.000 0.686 7 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.686 7 G C -2.866 172.036 174.900 0.003 0.000 1.258 7 G CA -0.788 44.312 45.100 0.000 0.000 0.846 7 G HN -0.448 7.843 8.290 0.001 0.000 0.647 8 P HA 0.168 4.593 4.420 0.009 0.000 0.272 8 P C -1.500 175.806 177.300 0.010 0.000 1.240 8 P CA -0.297 62.808 63.100 0.009 0.000 0.791 8 P CB 0.977 32.684 31.700 0.012 0.000 0.978 9 E N -0.555 119.653 120.200 0.013 0.000 2.388 9 E HA 0.389 4.749 4.350 0.016 0.000 0.280 9 E C -1.906 174.707 176.600 0.022 0.000 1.019 9 E CA -0.594 55.816 56.400 0.016 0.000 0.806 9 E CB 1.862 31.569 29.700 0.011 0.000 1.246 9 E HN 0.342 8.711 8.360 0.014 0.000 0.443 10 S N 1.442 117.159 115.700 0.028 0.000 2.564 10 S HA 0.499 4.987 4.470 0.029 0.000 0.274 10 S C -2.590 172.034 174.600 0.039 0.000 1.124 10 S CA -1.244 56.976 58.200 0.034 0.000 0.869 10 S CB 1.341 64.567 63.200 0.043 0.000 1.105 10 S HN 0.051 8.378 8.310 0.028 0.000 0.472 11 P HA 0.109 4.550 4.420 0.037 0.000 0.288 11 P C -0.845 176.493 177.300 0.063 0.000 1.291 11 P CA -0.447 62.678 63.100 0.042 0.000 0.766 11 P CB 0.640 32.361 31.700 0.035 0.000 1.242 12 L N -5.776 115.488 121.223 0.069 0.000 4.063 12 L HA -0.333 4.068 4.340 0.102 0.000 0.468 12 L C -0.584 176.376 176.870 0.149 0.000 1.118 12 L CA 1.126 56.030 54.840 0.107 0.000 0.814 12 L CB -1.962 40.161 42.059 0.106 0.000 1.754 12 L HN 0.194 8.457 8.230 0.055 0.000 0.897 13 Q N -2.249 117.611 119.800 0.100 0.000 2.804 13 Q HA -0.290 4.115 4.340 0.108 0.000 0.334 13 Q C -0.356 175.724 176.000 0.134 0.000 1.105 13 Q CA 1.348 57.209 55.803 0.096 0.000 1.128 13 Q CB -0.376 28.383 28.738 0.036 0.000 0.972 13 Q HN -0.297 7.996 8.270 0.070 0.018 0.403 14 F N 5.874 125.858 119.950 0.056 0.000 2.585 14 F HA 0.219 4.786 4.527 0.068 0.000 0.319 14 F C -1.589 174.273 175.800 0.103 0.000 1.165 14 F CA -0.145 57.893 58.000 0.064 0.000 0.949 14 F CB 2.916 41.935 39.000 0.032 0.000 1.218 14 F HN 0.121 8.576 8.300 0.259 0.000 0.453 15 Y N 8.356 128.765 120.300 0.182 0.000 2.328 15 Y HA 0.258 4.892 4.550 0.140 0.000 0.333 15 Y C -1.837 174.158 175.900 0.158 0.000 0.958 15 Y CA -0.614 57.562 58.100 0.127 0.000 1.167 15 Y CB 0.924 39.382 38.460 -0.004 0.000 1.151 15 Y HN 0.078 8.406 8.280 0.080 0.000 0.470 16 V N 7.238 126.873 119.914 -0.465 0.000 2.547 16 V HA 0.124 4.087 4.120 -0.261 0.000 0.299 16 V C -1.139 174.374 176.094 -0.969 0.000 1.040 16 V CA -1.196 60.825 62.300 -0.465 0.000 0.913 16 V CB 1.689 33.422 31.823 -0.149 0.000 0.992 16 V HN 0.036 8.028 8.190 -0.329 0.000 0.449 17 N N 3.242 121.527 118.700 -0.692 0.000 2.443 17 N HA 0.071 4.201 4.740 -1.017 0.000 0.293 17 N C -1.369 173.883 175.510 -0.429 0.000 1.159 17 N CA -0.335 52.308 53.050 -0.679 0.000 0.904 17 N CB 1.750 40.059 38.487 -0.297 0.000 1.214 17 N HN 0.054 8.194 8.380 -0.399 0.000 0.513 18 Y N 0.466 120.731 120.300 -0.059 0.000 2.420 18 Y HA 0.305 4.834 4.550 -0.035 0.000 0.334 18 Y C -0.872 175.023 175.900 -0.007 0.000 1.094 18 Y CA -3.902 54.180 58.100 -0.030 0.000 1.126 18 Y CB -0.476 37.971 38.460 -0.022 0.000 1.217 18 Y HN -0.042 7.942 8.280 -0.493 0.000 0.462 19 P HA -0.074 4.390 4.420 0.073 0.000 0.221 19 P C -0.018 177.333 177.300 0.086 0.000 1.150 19 P CA 1.016 64.172 63.100 0.093 0.000 0.800 19 P CB 0.779 32.523 31.700 0.074 0.000 0.787 20 N N -1.997 116.765 118.700 0.104 0.000 2.049 20 N HA -0.242 4.529 4.740 0.051 0.000 0.198 20 N C 0.563 176.113 175.510 0.067 0.000 1.030 20 N CA 2.195 55.290 53.050 0.075 0.000 0.870 20 N CB -0.071 38.462 38.487 0.076 0.000 1.045 20 N HN 0.172 8.601 8.380 0.137 0.033 0.434 21 S N 0.087 115.837 115.700 0.084 0.000 2.434 21 S HA 0.088 4.585 4.470 0.045 0.000 0.318 21 S C -1.352 173.272 174.600 0.040 0.000 1.062 21 S CA 0.145 58.380 58.200 0.058 0.000 1.116 21 S CB 0.075 63.315 63.200 0.066 0.000 0.977 21 S HN -0.448 7.937 8.310 0.119 -0.004 0.480 22 G N 4.907 113.721 108.800 0.023 0.000 2.704 22 G HA2 0.240 4.199 3.960 -0.001 0.000 0.279 22 G HA3 0.240 4.207 3.960 0.012 0.000 0.279 22 G C -2.006 172.878 174.900 -0.027 0.000 1.510 22 G CA 0.465 45.567 45.100 0.003 0.000 1.144 22 G HN 0.238 8.542 8.290 0.023 0.000 0.564 23 S N 3.164 118.833 115.700 -0.051 0.000 2.595 23 S HA 0.177 4.593 4.470 -0.091 0.000 0.281 23 S C -1.241 173.284 174.600 -0.124 0.000 1.117 23 S CA -0.922 57.232 58.200 -0.077 0.000 0.873 23 S CB 2.099 65.278 63.200 -0.035 0.000 1.108 23 S HN -0.218 8.067 8.310 -0.041 0.000 0.477 24 V N 2.203 122.018 119.914 -0.164 0.000 2.487 24 V HA 0.301 4.458 4.120 -0.137 -0.119 0.298 24 V C -0.842 175.225 176.094 -0.045 0.000 1.028 24 V CA -0.557 61.639 62.300 -0.173 0.000 0.860 24 V CB 2.113 33.691 31.823 -0.408 0.000 0.991 24 V HN 0.283 8.386 8.190 -0.145 0.000 0.427 25 S N 5.706 121.409 115.700 0.006 0.000 2.648 25 S HA 0.379 4.911 4.470 0.103 0.000 0.305 25 S C -1.767 172.893 174.600 0.099 0.000 1.094 25 S CA -1.239 57.000 58.200 0.064 0.000 0.983 25 S CB 3.090 66.310 63.200 0.033 0.000 1.101 25 S HN 0.072 8.379 8.310 -0.006 0.000 0.514 26 A N 1.026 123.893 122.820 0.078 0.000 2.422 26 A HA 0.556 5.099 4.320 0.168 -0.122 0.302 26 A C -1.952 175.605 177.584 -0.045 0.000 1.041 26 A CA -0.746 51.312 52.037 0.034 0.000 0.708 26 A CB 2.924 21.873 19.000 -0.084 0.000 1.257 26 A HN 0.326 8.516 8.150 0.067 0.000 0.414 27 Y N 0.361 120.560 120.300 -0.170 0.000 2.638 27 Y HA 0.345 4.695 4.550 -0.333 0.000 0.335 27 Y C -2.721 173.128 175.900 -0.086 0.000 1.155 27 Y CA -1.639 56.344 58.100 -0.195 0.000 1.046 27 Y CB 1.752 40.134 38.460 -0.130 0.000 1.303 27 Y HN 0.488 8.868 8.280 0.167 0.000 0.460 28 G N -1.577 107.048 108.800 -0.291 0.000 2.333 28 G HA2 -0.115 3.633 3.960 -0.354 0.000 0.330 28 G HA3 -0.115 3.690 3.960 -0.258 0.000 0.330 28 G C -2.559 172.215 174.900 -0.209 0.000 1.465 28 G CA -0.304 44.616 45.100 -0.300 0.000 0.996 28 G HN -0.105 8.110 8.290 -0.124 0.000 0.655 29 P HA 0.057 4.169 4.420 -0.513 0.000 0.239 29 P C 0.176 177.407 177.300 -0.115 0.000 1.184 29 P CA 1.138 64.109 63.100 -0.214 0.000 0.760 29 P CB 0.179 31.882 31.700 0.005 0.000 0.884 30 G N -1.416 107.392 108.800 0.014 0.000 2.719 30 G HA2 0.076 4.176 3.960 0.233 0.000 0.211 30 G HA3 0.076 4.294 3.960 0.431 0.000 0.211 30 G C -0.018 174.939 174.900 0.096 0.000 1.140 30 G CA 0.856 46.088 45.100 0.220 0.000 0.790 30 G HN -0.022 8.169 8.290 0.006 0.102 0.529 31 L N -1.092 120.025 121.223 -0.177 0.000 2.463 31 L HA 0.091 4.241 4.340 -0.316 0.000 0.219 31 L C 0.567 177.283 176.870 -0.257 0.000 1.088 31 L CA 1.487 56.116 54.840 -0.352 0.000 0.849 31 L CB 0.457 42.117 42.059 -0.666 0.000 1.012 31 L HN -0.701 7.309 8.230 -0.192 0.105 0.468 32 V N -4.711 115.008 119.914 -0.324 0.000 2.446 32 V HA -0.111 3.885 4.120 -0.207 0.000 0.244 32 V C -0.718 175.256 176.094 -0.199 0.000 1.039 32 V CA 2.041 64.128 62.300 -0.356 0.000 1.045 32 V CB 1.011 32.454 31.823 -0.634 0.000 0.681 32 V HN -0.739 7.227 8.190 -0.372 0.000 0.459 33 Y N -8.997 111.333 120.300 0.050 0.000 2.818 33 Y HA 0.035 4.695 4.550 0.094 -0.054 0.341 33 Y C -2.983 172.968 175.900 0.086 0.000 1.283 33 Y CA -1.466 56.678 58.100 0.074 0.000 1.075 33 Y CB 0.265 38.757 38.460 0.054 0.000 1.370 33 Y HN -0.870 7.142 8.280 -0.447 0.000 0.448 34 G N -4.485 104.548 108.800 0.389 0.000 2.548 34 G HA2 0.149 4.262 3.960 0.256 0.000 0.301 34 G HA3 0.149 4.219 3.960 0.184 0.000 0.301 34 G C -3.169 171.806 174.900 0.125 0.000 1.349 34 G CA -0.170 45.070 45.100 0.232 0.000 0.792 34 G HN -0.516 7.979 8.290 0.342 0.000 0.481 35 V N -0.605 119.343 119.914 0.057 0.000 2.638 35 V HA 0.447 4.749 4.120 0.045 -0.155 0.306 35 V C -0.975 175.130 176.094 0.018 0.000 1.052 35 V CA -2.439 59.879 62.300 0.030 0.000 0.885 35 V CB 3.573 35.398 31.823 0.002 0.000 0.999 35 V HN 0.164 8.370 8.190 0.025 0.000 0.424 36 A N 6.756 129.601 122.820 0.042 0.000 2.584 36 A HA -0.286 4.075 4.320 0.068 0.000 0.239 36 A C -0.230 177.358 177.584 0.007 0.000 1.043 36 A CA 1.625 53.688 52.037 0.044 0.000 0.756 36 A CB 0.017 19.049 19.000 0.054 0.000 0.963 36 A HN 0.623 8.804 8.150 0.052 0.000 0.511 37 N N -1.582 117.115 118.700 -0.006 0.000 2.725 37 N HA -0.457 4.375 4.740 -0.036 -0.113 0.251 37 N C -1.395 174.086 175.510 -0.048 0.000 1.031 37 N CA 1.240 54.275 53.050 -0.026 0.000 0.720 37 N CB -0.992 37.490 38.487 -0.009 0.000 0.930 37 N HN 0.067 8.451 8.380 0.006 0.000 0.543 38 K N -1.909 118.444 120.400 -0.079 0.000 2.426 38 K HA 0.278 4.557 4.320 -0.068 0.000 0.251 38 K C -1.299 175.211 176.600 -0.151 0.000 0.941 38 K CA -2.209 54.026 56.287 -0.087 0.000 0.808 38 K CB 3.718 36.185 32.500 -0.056 0.000 1.265 38 K HN -0.612 7.575 8.250 -0.098 0.004 0.432 39 T N 1.071 115.550 114.554 -0.126 0.000 2.853 39 T HA -0.095 4.132 4.350 -0.205 0.000 0.298 39 T C -0.542 174.057 174.700 -0.168 0.000 0.978 39 T CA 0.737 62.743 62.100 -0.156 0.000 1.152 39 T CB 0.091 68.901 68.868 -0.097 0.000 0.914 39 T HN 0.232 8.419 8.240 -0.088 0.000 0.539 40 A N 7.347 130.002 122.820 -0.275 0.000 2.408 40 A HA 0.384 4.670 4.320 -0.056 0.000 0.295 40 A C -2.296 175.281 177.584 -0.011 0.000 1.040 40 A CA -0.373 51.562 52.037 -0.170 0.000 0.707 40 A CB 2.998 21.849 19.000 -0.249 0.000 1.235 40 A HN 0.179 8.100 8.150 -0.381 0.000 0.418 41 T N 2.979 117.573 114.554 0.066 0.000 2.896 41 T HA 0.788 5.280 4.350 0.042 -0.117 0.297 41 T C -1.689 173.033 174.700 0.037 0.000 1.108 41 T CA -1.901 60.204 62.100 0.009 0.000 1.004 41 T CB 2.140 70.943 68.868 -0.108 0.000 1.159 41 T HN -0.067 8.198 8.240 0.042 0.000 0.499 42 F N 0.125 120.041 119.950 -0.056 0.000 2.650 42 F HA 0.776 5.169 4.527 -0.223 0.000 0.320 42 F C -2.250 173.441 175.800 -0.183 0.000 1.091 42 F CA -2.243 55.656 58.000 -0.168 0.000 0.962 42 F CB 2.030 40.921 39.000 -0.182 0.000 1.363 42 F HN 0.054 7.874 8.300 -0.800 0.000 0.482 43 T N 0.523 115.040 114.554 -0.061 0.000 2.940 43 T HA 0.666 5.131 4.350 -0.082 -0.164 0.288 43 T C -1.009 173.759 174.700 0.114 0.000 1.033 43 T CA -1.085 60.970 62.100 -0.075 0.000 1.033 43 T CB 2.376 71.135 68.868 -0.181 0.000 1.079 43 T HN 0.117 8.236 8.240 -0.202 0.000 0.496 44 I N 2.511 123.164 120.570 0.137 0.000 2.533 44 I HA 0.321 4.736 4.170 0.217 -0.115 0.290 44 I C -1.461 174.741 176.117 0.142 0.000 1.056 44 I CA -0.872 60.536 61.300 0.180 0.000 1.057 44 I CB 3.494 41.605 38.000 0.185 0.000 1.240 44 I HN -0.304 7.953 8.210 0.078 0.000 0.423 45 V N 7.455 127.449 119.914 0.134 0.000 2.498 45 V HA 0.101 4.272 4.120 0.086 0.000 0.279 45 V C -1.202 174.905 176.094 0.023 0.000 1.048 45 V CA -0.225 62.121 62.300 0.076 0.000 0.967 45 V CB 0.507 32.357 31.823 0.046 0.000 0.988 45 V HN 0.545 8.826 8.190 0.151 0.000 0.473 46 T N 6.251 120.817 114.554 0.020 0.000 4.266 46 T HA 0.172 4.493 4.350 -0.049 0.000 0.368 46 T C -1.836 172.879 174.700 0.024 0.000 0.992 46 T CA 0.447 62.546 62.100 -0.003 0.000 1.044 46 T CB 1.018 69.899 68.868 0.022 0.000 1.150 46 T HN 0.169 8.430 8.240 0.035 0.000 0.470 47 E N 7.167 127.376 120.200 0.016 0.000 2.260 47 E HA 0.185 4.558 4.350 0.038 0.000 0.266 47 E C -0.834 175.786 176.600 0.034 0.000 0.887 47 E CA -0.275 56.144 56.400 0.031 0.000 0.777 47 E CB 2.262 31.979 29.700 0.030 0.000 1.205 47 E HN 0.320 8.677 8.360 -0.004 0.000 0.414 48 D N 2.806 123.233 120.400 0.045 0.000 2.708 48 D HA -0.333 4.337 4.640 0.051 0.000 0.236 48 D C -0.089 176.243 176.300 0.054 0.000 1.146 48 D CA 0.903 54.931 54.000 0.046 0.000 0.662 48 D CB -0.618 40.202 40.800 0.033 0.000 1.059 48 D HN 0.544 8.943 8.370 0.048 0.000 0.428 49 A N -1.334 121.530 122.820 0.073 0.000 1.878 49 A HA 0.022 4.373 4.320 0.052 0.000 0.213 49 A C 0.163 177.834 177.584 0.144 0.000 1.192 49 A CA 1.152 53.244 52.037 0.092 0.000 0.619 49 A CB 0.915 19.962 19.000 0.078 0.000 0.837 49 A HN 0.134 8.323 8.150 0.081 0.010 0.446 50 G N -1.601 107.291 108.800 0.154 0.000 2.621 50 G HA2 -0.101 3.909 3.960 0.083 0.000 0.355 50 G HA3 -0.101 3.932 3.960 0.121 0.000 0.355 50 G C -1.725 173.234 174.900 0.097 0.000 1.509 50 G CA -0.780 44.391 45.100 0.118 0.000 1.000 50 G HN -0.520 7.862 8.290 0.153 0.000 0.646 51 E N 3.494 123.725 120.200 0.053 0.000 1.909 51 E HA -0.171 4.189 4.350 0.017 0.000 0.253 51 E C -0.353 176.236 176.600 -0.019 0.000 1.268 51 E CA 0.229 56.639 56.400 0.016 0.000 0.999 51 E CB -0.481 29.227 29.700 0.014 0.000 1.072 51 E HN 0.225 8.616 8.360 0.051 0.000 0.428 52 G N 5.321 114.077 108.800 -0.074 0.000 2.508 52 G HA2 0.130 4.052 3.960 -0.064 0.000 0.217 52 G HA3 0.130 4.208 3.960 -0.139 -0.201 0.217 52 G C -1.384 173.425 174.900 -0.152 0.000 2.004 52 G CA 0.197 45.230 45.100 -0.112 0.000 0.750 52 G HN -0.075 8.144 8.290 -0.099 0.012 0.730 53 G N -0.889 107.751 108.800 -0.268 0.000 2.078 53 G HA2 0.022 3.881 3.960 -0.169 0.000 0.297 53 G HA3 0.022 3.887 3.960 -0.158 0.000 0.297 53 G C -2.222 172.492 174.900 -0.310 0.000 1.370 53 G CA 0.200 45.167 45.100 -0.222 0.000 1.222 53 G HN -0.312 7.729 8.290 -0.415 0.000 0.586 54 L N 5.904 126.965 121.223 -0.269 0.000 2.290 54 L HA 0.523 4.682 4.340 -0.302 0.000 0.284 54 L C -1.415 175.402 176.870 -0.088 0.000 1.078 54 L CA -0.648 54.069 54.840 -0.206 0.000 0.815 54 L CB 1.545 43.555 42.059 -0.082 0.000 1.162 54 L HN 0.114 8.223 8.230 -0.202 0.000 0.435 55 D N 7.812 128.174 120.400 -0.062 0.000 2.505 55 D HA 0.282 4.904 4.640 -0.030 0.000 0.249 55 D C -2.044 174.249 176.300 -0.010 0.000 1.082 55 D CA -0.586 53.391 54.000 -0.038 0.000 0.839 55 D CB 3.539 44.307 40.800 -0.053 0.000 1.317 55 D HN -0.022 8.308 8.370 -0.065 0.000 0.497 56 L N 2.204 123.432 121.223 0.007 0.000 2.386 56 L HA 0.515 4.992 4.340 0.029 -0.120 0.271 56 L C -1.126 175.755 176.870 0.018 0.000 0.993 56 L CA -0.461 54.397 54.840 0.029 0.000 0.819 56 L CB 3.468 45.566 42.059 0.066 0.000 1.294 56 L HN 0.340 8.572 8.230 0.003 0.000 0.414 57 A N 3.172 126.003 122.820 0.018 0.000 2.480 57 A HA 0.404 4.736 4.320 0.020 0.000 0.289 57 A C -2.506 175.094 177.584 0.026 0.000 1.044 57 A CA -0.261 51.788 52.037 0.021 0.000 0.761 57 A CB 3.070 22.083 19.000 0.023 0.000 1.289 57 A HN 0.819 8.981 8.150 0.020 0.000 0.401 58 I N 3.162 123.745 120.570 0.023 0.000 2.493 58 I HA 0.376 4.701 4.170 0.044 -0.129 0.298 58 I C -0.752 175.429 176.117 0.106 0.000 0.998 58 I CA -0.855 60.468 61.300 0.037 0.000 1.137 58 I CB 2.646 40.613 38.000 -0.054 0.000 1.310 58 I HN 0.456 8.678 8.210 0.020 0.000 0.445 59 E N 3.640 123.934 120.200 0.157 0.000 2.378 59 E HA 0.424 4.872 4.350 0.163 0.000 0.265 59 E C -0.847 175.892 176.600 0.232 0.000 0.932 59 E CA -2.547 53.953 56.400 0.166 0.000 0.795 59 E CB 4.443 34.199 29.700 0.093 0.000 1.296 59 E HN 0.221 8.551 8.360 0.151 0.120 0.438 60 G N -0.508 108.354 108.800 0.104 0.000 2.367 60 G HA2 -0.088 3.792 3.960 -0.133 0.000 0.272 60 G HA3 -0.088 3.648 3.960 -0.373 0.000 0.272 60 G C -2.143 172.685 174.900 -0.120 0.000 1.271 60 G CA 0.063 45.092 45.100 -0.119 0.000 0.893 60 G HN -0.033 8.311 8.290 0.089 0.000 0.485 61 P HA -0.016 4.357 4.420 -0.078 0.000 0.230 61 P C -1.040 176.246 177.300 -0.023 0.000 1.158 61 P CA 0.910 63.937 63.100 -0.122 0.000 0.769 61 P CB 0.701 32.304 31.700 -0.162 0.000 0.807 62 S N -3.384 112.345 115.700 0.049 0.000 2.533 62 S HA 0.083 4.608 4.470 0.091 0.000 0.271 62 S C -1.675 173.062 174.600 0.229 0.000 1.143 62 S CA -0.911 57.374 58.200 0.141 0.000 0.891 62 S CB 1.686 64.984 63.200 0.163 0.000 1.105 62 S HN -0.734 7.528 8.310 0.022 0.060 0.468 63 K N 3.878 124.368 120.400 0.151 0.000 2.416 63 K HA -0.028 4.385 4.320 0.155 0.000 0.283 63 K C -1.146 175.538 176.600 0.140 0.000 1.037 63 K CA -0.079 56.291 56.287 0.139 0.000 0.995 63 K CB 0.503 33.056 32.500 0.088 0.000 0.938 63 K HN 0.092 8.409 8.250 0.111 0.000 0.475 64 A N 4.471 127.374 122.820 0.137 0.000 2.337 64 A HA 0.174 4.555 4.320 0.101 0.000 0.329 64 A C -0.813 176.824 177.584 0.089 0.000 1.146 64 A CA -0.962 51.139 52.037 0.107 0.000 0.800 64 A CB 2.105 21.154 19.000 0.081 0.000 1.220 64 A HN 0.087 8.324 8.150 0.145 0.000 0.472 65 E N 1.966 122.216 120.200 0.084 0.000 2.349 65 E HA 0.107 4.491 4.350 0.055 0.000 0.262 65 E C -1.111 175.541 176.600 0.088 0.000 1.088 65 E CA -0.318 56.122 56.400 0.068 0.000 0.899 65 E CB 1.274 31.003 29.700 0.047 0.000 1.044 65 E HN 0.373 8.782 8.360 0.081 0.000 0.420 66 I N 0.405 121.010 120.570 0.057 0.000 2.533 66 I HA 0.225 4.448 4.170 0.089 0.000 0.290 66 I C -0.356 175.775 176.117 0.023 0.000 1.056 66 I CA -0.441 60.890 61.300 0.051 0.000 1.057 66 I CB 2.743 40.760 38.000 0.028 0.000 1.240 66 I HN 0.055 8.290 8.210 0.042 0.000 0.423 67 S N 5.258 120.965 115.700 0.010 0.000 2.592 67 S HA 0.268 4.734 4.470 -0.007 0.000 0.243 67 S C 0.299 174.878 174.600 -0.035 0.000 1.160 67 S CA -1.271 56.922 58.200 -0.011 0.000 1.145 67 S CB 0.386 63.579 63.200 -0.012 0.000 0.909 67 S HN 0.412 8.734 8.310 0.020 0.000 0.487 68 C N 1.431 120.707 119.300 -0.040 0.000 2.430 68 C HA -0.242 4.152 4.460 -0.110 0.000 0.393 68 C C -0.691 174.268 174.990 -0.052 0.000 1.414 68 C CA 0.041 59.022 59.018 -0.063 0.000 1.606 68 C CB -0.711 27.009 27.740 -0.034 0.000 2.562 68 C HN -0.092 8.064 8.230 -0.024 0.060 0.593 69 I N 3.574 124.105 120.570 -0.065 0.000 2.545 69 I HA 0.125 4.274 4.170 -0.035 0.000 0.292 69 I C -1.637 174.460 176.117 -0.033 0.000 1.040 69 I CA -0.752 60.520 61.300 -0.046 0.000 1.068 69 I CB 3.236 41.204 38.000 -0.053 0.000 1.251 69 I HN -0.029 8.033 8.210 -0.092 0.092 0.424 70 D N 6.458 126.847 120.400 -0.019 0.000 2.329 70 D HA 0.082 4.722 4.640 0.001 0.000 0.232 70 D C -1.020 175.277 176.300 -0.005 0.000 1.088 70 D CA -0.812 53.185 54.000 -0.005 0.000 0.835 70 D CB 0.942 41.741 40.800 -0.001 0.000 1.078 70 D HN 0.242 8.601 8.370 -0.019 0.000 0.495 71 N N 2.481 121.181 118.700 -0.000 0.000 2.483 71 N HA 0.194 4.931 4.740 -0.005 0.000 0.285 71 N C -0.393 175.122 175.510 0.008 0.000 1.210 71 N CA -0.433 52.617 53.050 -0.001 0.000 0.931 71 N CB 2.424 40.907 38.487 -0.006 0.000 1.220 71 N HN 0.170 8.553 8.380 0.005 0.000 0.542 72 K N -0.482 119.921 120.400 0.006 0.000 2.934 72 K HA 0.348 4.677 4.320 0.015 0.000 0.210 72 K C -1.203 175.401 176.600 0.007 0.000 1.122 72 K CA -0.105 56.188 56.287 0.009 0.000 1.033 72 K CB -0.837 31.667 32.500 0.007 0.000 0.779 72 K HN 0.297 8.548 8.250 0.001 0.000 0.459 73 D N 0.480 120.884 120.400 0.006 0.000 2.615 73 D HA 0.155 4.796 4.640 0.001 0.000 0.259 73 D C 0.958 177.263 176.300 0.008 0.000 0.999 73 D CA 0.922 54.924 54.000 0.004 0.000 0.938 73 D CB 1.202 42.002 40.800 0.001 0.000 1.121 73 D HN 0.093 8.407 8.370 0.008 0.061 0.487 74 G N -1.899 106.910 108.800 0.015 0.000 4.103 74 G HA2 -0.087 4.072 3.960 0.021 0.000 0.163 74 G HA3 -0.087 3.884 3.960 0.018 0.000 0.163 74 G C -1.922 172.997 174.900 0.033 0.000 0.840 74 G CA 0.984 46.097 45.100 0.021 0.000 0.905 74 G HN -0.199 8.100 8.290 0.016 0.000 0.377 75 T N -1.858 112.715 114.554 0.033 0.000 2.883 75 T HA 0.555 5.002 4.350 0.054 -0.064 0.296 75 T C -1.494 173.221 174.700 0.026 0.000 1.117 75 T CA -1.980 60.146 62.100 0.043 0.000 1.006 75 T CB 2.928 71.832 68.868 0.059 0.000 1.191 75 T HN -0.839 7.415 8.240 0.023 0.000 0.508 76 C N 0.299 119.617 119.300 0.030 0.000 2.335 76 C HA 0.198 4.656 4.460 -0.003 0.000 0.363 76 C C -0.735 174.224 174.990 -0.052 0.000 1.198 76 C CA -1.394 57.625 59.018 0.002 0.000 2.279 76 C CB 1.893 29.649 27.740 0.027 0.000 2.334 76 C HN 0.014 8.275 8.230 0.052 0.000 0.559 77 T N 4.215 118.714 114.554 -0.091 0.000 2.864 77 T HA 0.300 4.529 4.350 -0.202 0.000 0.299 77 T C -1.465 173.099 174.700 -0.226 0.000 1.011 77 T CA -0.053 61.950 62.100 -0.162 0.000 0.975 77 T CB 1.130 69.929 68.868 -0.115 0.000 0.962 77 T HN 0.006 8.204 8.240 -0.069 0.000 0.448 78 V N 8.211 127.865 119.914 -0.432 0.000 2.378 78 V HA 0.272 4.234 4.120 -0.264 0.000 0.288 78 V C -1.779 174.051 176.094 -0.440 0.000 1.016 78 V CA -1.134 60.883 62.300 -0.473 0.000 0.840 78 V CB 1.700 33.118 31.823 -0.675 0.000 0.994 78 V HN -0.068 7.773 8.190 -0.581 0.000 0.431 79 T N 9.071 123.515 114.554 -0.182 0.000 2.859 79 T HA 0.442 4.758 4.350 -0.055 0.000 0.281 79 T C -1.503 173.248 174.700 0.086 0.000 1.005 79 T CA -0.332 61.733 62.100 -0.060 0.000 1.025 79 T CB 1.802 70.628 68.868 -0.070 0.000 0.977 79 T HN 0.414 8.568 8.240 -0.143 0.000 0.458 80 Y N 3.145 123.390 120.300 -0.091 0.000 2.670 80 Y HA 0.409 4.925 4.550 -0.056 0.000 0.334 80 Y C -3.748 172.120 175.900 -0.053 0.000 1.185 80 Y CA -1.906 56.159 58.100 -0.059 0.000 1.053 80 Y CB 2.669 41.106 38.460 -0.038 0.000 1.298 80 Y HN 0.434 8.773 8.280 0.098 0.000 0.459 81 L N 1.560 122.623 121.223 -0.266 0.000 2.441 81 L HA 0.738 4.744 4.340 -0.558 0.000 0.270 81 L C -2.166 174.585 176.870 -0.198 0.000 0.973 81 L CA -3.083 51.553 54.840 -0.340 0.000 0.842 81 L CB 4.258 46.221 42.059 -0.160 0.000 1.239 81 L HN 0.281 8.517 8.230 0.010 0.000 0.406 82 P HA 0.219 4.584 4.420 -0.091 0.000 0.272 82 P C -1.023 176.287 177.300 0.017 0.000 1.240 82 P CA -0.422 62.622 63.100 -0.095 0.000 0.791 82 P CB 1.813 33.461 31.700 -0.087 0.000 0.978 83 T N -0.810 113.817 114.554 0.122 0.000 2.999 83 T HA 0.171 4.559 4.350 0.062 0.000 0.247 83 T C -0.184 174.592 174.700 0.128 0.000 1.012 83 T CA 1.369 63.535 62.100 0.108 0.000 1.048 83 T CB 1.589 70.523 68.868 0.110 0.000 1.020 83 T HN -0.168 8.202 8.240 0.216 0.000 0.478 84 L N 0.994 122.343 121.223 0.211 0.000 2.445 84 L HA 0.579 4.983 4.340 0.108 0.000 0.262 84 L C -2.843 174.147 176.870 0.199 0.000 0.974 84 L CA -2.900 52.032 54.840 0.154 0.000 0.822 84 L CB 2.544 44.660 42.059 0.095 0.000 1.339 84 L HN -0.684 7.751 8.230 0.342 0.000 0.409 85 P HA 0.033 4.570 4.420 0.195 0.000 0.271 85 P C -1.231 176.088 177.300 0.032 0.000 1.220 85 P CA 0.040 63.211 63.100 0.117 0.000 0.768 85 P CB 0.366 32.109 31.700 0.072 0.000 0.848 86 G N 0.854 109.665 108.800 0.018 0.000 2.339 86 G HA2 -0.206 3.729 3.960 -0.041 0.000 0.302 86 G HA3 -0.206 3.639 3.960 -0.191 0.000 0.302 86 G C -2.736 172.082 174.900 -0.137 0.000 1.425 86 G CA -0.459 44.580 45.100 -0.102 0.000 0.899 86 G HN -0.459 7.911 8.290 0.134 0.000 0.619 87 D N 0.847 121.185 120.400 -0.104 0.000 2.389 87 D HA -0.160 4.727 4.640 0.059 -0.212 0.263 87 D C -0.852 175.380 176.300 -0.114 0.000 1.255 87 D CA 0.144 54.123 54.000 -0.036 0.000 0.914 87 D CB 0.002 40.794 40.800 -0.012 0.000 1.116 87 D HN -0.087 8.230 8.370 -0.089 0.000 0.502 88 Y N 5.778 126.116 120.300 0.062 0.000 2.326 88 Y HA 0.110 4.797 4.550 0.053 -0.105 0.337 88 Y C 0.354 176.278 175.900 0.040 0.000 1.023 88 Y CA -0.311 57.823 58.100 0.056 0.000 1.143 88 Y CB 1.481 39.986 38.460 0.075 0.000 1.183 88 Y HN -0.592 7.847 8.280 0.266 0.000 0.485 89 S N 4.731 120.533 115.700 0.169 0.000 2.681 89 S HA 0.174 4.702 4.470 0.097 0.000 0.313 89 S C -0.298 174.367 174.600 0.108 0.000 1.137 89 S CA 0.200 58.465 58.200 0.109 0.000 1.045 89 S CB -0.243 62.996 63.200 0.065 0.000 1.208 89 S HN 0.498 8.799 8.310 0.152 0.100 0.523 90 I N 6.869 127.499 120.570 0.099 0.000 2.496 90 I HA -0.165 4.027 4.170 0.037 0.000 0.285 90 I C -1.488 174.671 176.117 0.070 0.000 1.080 90 I CA 0.849 62.185 61.300 0.061 0.000 1.404 90 I CB 0.338 38.351 38.000 0.022 0.000 1.403 90 I HN -0.305 7.975 8.210 0.116 0.000 0.539 91 L N 6.989 128.244 121.223 0.055 0.000 2.381 91 L HA 0.373 4.757 4.340 0.073 0.000 0.274 91 L C -2.067 174.804 176.870 0.003 0.000 0.988 91 L CA -0.605 54.269 54.840 0.056 0.000 0.824 91 L CB 2.730 44.841 42.059 0.087 0.000 1.263 91 L HN 0.616 8.870 8.230 0.040 0.000 0.410 92 V N 3.209 123.095 119.914 -0.045 0.000 2.623 92 V HA 0.480 4.726 4.120 -0.039 -0.150 0.304 92 V C -1.352 174.616 176.094 -0.210 0.000 1.054 92 V CA -0.796 61.472 62.300 -0.054 0.000 0.882 92 V CB 3.181 35.050 31.823 0.077 0.000 1.002 92 V HN 0.270 8.439 8.190 -0.035 0.000 0.424 93 K N 4.356 124.642 120.400 -0.191 0.000 2.328 93 K HA 0.382 4.543 4.320 -0.265 0.000 0.246 93 K C -2.457 174.157 176.600 0.023 0.000 0.955 93 K CA -1.263 54.902 56.287 -0.204 0.000 0.817 93 K CB 4.545 36.877 32.500 -0.280 0.000 1.208 93 K HN 0.214 8.398 8.250 -0.111 0.000 0.432 94 Y N 2.564 122.826 120.300 -0.063 0.000 2.327 94 Y HA 0.038 4.579 4.550 -0.016 0.000 0.325 94 Y C -1.068 174.829 175.900 -0.005 0.000 0.999 94 Y CA -0.262 57.828 58.100 -0.017 0.000 1.195 94 Y CB 2.194 40.657 38.460 0.005 0.000 1.132 94 Y HN 0.340 8.548 8.280 0.110 0.138 0.455 95 N N 8.580 127.185 118.700 -0.158 0.000 2.727 95 N HA -0.429 4.240 4.740 -0.119 0.000 0.249 95 N C -1.221 174.293 175.510 0.006 0.000 1.048 95 N CA 1.576 54.586 53.050 -0.066 0.000 0.714 95 N CB -1.028 37.474 38.487 0.025 0.000 0.959 95 N HN 0.445 8.606 8.380 -0.365 0.000 0.544 96 D N -4.840 115.556 120.400 -0.007 0.000 2.907 96 D HA -0.283 4.364 4.640 0.011 0.000 0.226 96 D C -1.980 174.357 176.300 0.060 0.000 1.141 96 D CA 1.564 55.576 54.000 0.021 0.000 0.779 96 D CB -0.123 40.688 40.800 0.018 0.000 1.095 96 D HN 0.447 8.788 8.370 -0.041 0.004 0.430 97 K N -1.881 118.566 120.400 0.079 0.000 2.652 97 K HA 0.214 4.613 4.320 0.131 0.000 0.249 97 K C -0.833 175.845 176.600 0.130 0.000 0.986 97 K CA -1.191 55.166 56.287 0.117 0.000 0.867 97 K CB 2.729 35.297 32.500 0.112 0.000 1.201 97 K HN -0.339 7.827 8.250 0.063 0.122 0.450 98 H N 4.158 123.252 119.070 0.040 0.000 2.998 98 H HA -0.168 4.559 4.556 0.041 -0.146 0.353 98 H C 0.983 176.326 175.328 0.025 0.000 1.099 98 H CA 1.933 57.996 56.048 0.024 0.000 1.393 98 H CB 0.620 30.371 29.762 -0.018 0.000 1.343 98 H HN 0.308 8.785 8.280 0.328 0.000 0.609 99 I N -1.744 118.886 120.570 0.099 0.000 2.662 99 I HA 0.454 4.658 4.170 0.057 0.000 0.291 99 I C -1.277 174.857 176.117 0.028 0.000 1.046 99 I CA -2.590 58.749 61.300 0.065 0.000 1.361 99 I CB -0.626 37.426 38.000 0.086 0.000 1.429 99 I HN -0.176 8.068 8.210 0.057 0.000 0.558 100 P HA -0.003 4.409 4.420 -0.013 0.000 0.268 100 P C -0.305 176.996 177.300 0.002 0.000 1.282 100 P CA 0.428 63.532 63.100 0.006 0.000 0.880 100 P CB -1.367 30.344 31.700 0.018 0.000 0.971 101 G N 3.538 112.271 108.800 -0.112 0.000 2.551 101 G HA2 -0.169 3.733 3.960 -0.096 0.000 0.186 101 G HA3 -0.169 3.801 3.960 0.016 0.000 0.186 101 G C -0.954 173.473 174.900 -0.789 0.000 1.002 101 G CA -0.296 44.682 45.100 -0.204 0.000 0.723 101 G HN -0.183 8.029 8.290 -0.130 0.000 0.481 102 S N 2.285 117.509 115.700 -0.793 0.000 2.652 102 S HA 0.397 4.083 4.470 -1.427 -0.072 0.270 102 S C -1.603 172.779 174.600 -0.363 0.000 1.243 102 S CA -1.421 56.275 58.200 -0.841 0.000 0.999 102 S CB 0.788 63.717 63.200 -0.452 0.000 0.973 102 S HN -0.629 7.417 8.310 -0.440 0.000 0.544 103 P HA 0.063 4.427 4.420 -0.235 -0.085 0.272 103 P C -1.560 175.526 177.300 -0.357 0.000 1.230 103 P CA -0.271 62.679 63.100 -0.250 0.000 0.788 103 P CB 0.774 32.427 31.700 -0.079 0.000 0.949 104 F N -1.047 118.894 119.950 -0.015 0.000 2.432 104 F HA 0.209 4.720 4.527 -0.027 0.000 0.329 104 F C 0.029 175.817 175.800 -0.019 0.000 1.076 104 F CA -0.624 57.354 58.000 -0.037 0.000 1.018 104 F CB 2.467 41.413 39.000 -0.091 0.000 1.201 104 F HN -0.208 8.092 8.300 -0.000 0.000 0.489 105 T N 3.952 118.632 114.554 0.210 0.000 2.786 105 T HA 0.297 4.722 4.350 0.124 0.000 0.283 105 T C -1.372 173.397 174.700 0.115 0.000 0.992 105 T CA -0.765 61.413 62.100 0.130 0.000 0.954 105 T CB 1.039 69.962 68.868 0.092 0.000 0.934 105 T HN 0.198 8.594 8.240 0.260 0.000 0.440 106 A N 6.162 129.057 122.820 0.126 0.000 2.337 106 A HA 0.424 4.951 4.320 0.094 -0.151 0.329 106 A C -1.900 175.788 177.584 0.173 0.000 1.146 106 A CA -1.972 50.145 52.037 0.132 0.000 0.800 106 A CB 2.738 21.817 19.000 0.133 0.000 1.220 106 A HN -0.011 8.228 8.150 0.148 0.000 0.472 107 K N 2.622 123.135 120.400 0.188 0.000 2.300 107 K HA 0.389 4.795 4.320 0.144 0.000 0.264 107 K C -1.327 175.397 176.600 0.206 0.000 1.083 107 K CA -1.441 54.951 56.287 0.176 0.000 0.958 107 K CB -0.286 32.304 32.500 0.150 0.000 1.318 107 K HN -0.089 8.281 8.250 0.201 0.000 0.448 108 I N 5.641 126.333 120.570 0.204 0.000 2.437 108 I HA 0.322 4.784 4.170 0.193 -0.176 0.298 108 I C -0.605 175.586 176.117 0.125 0.000 0.984 108 I CA -0.810 60.609 61.300 0.198 0.000 1.214 108 I CB 1.819 39.994 38.000 0.291 0.000 1.365 108 I HN 0.214 8.544 8.210 0.201 0.000 0.469 109 T N 3.808 118.414 114.554 0.086 0.000 2.773 109 T HA 0.310 4.691 4.350 0.051 0.000 0.278 109 T C -2.402 172.324 174.700 0.044 0.000 1.011 109 T CA -2.550 59.580 62.100 0.049 0.000 1.014 109 T CB 1.903 70.780 68.868 0.017 0.000 1.293 109 T HN 0.151 8.441 8.240 0.085 0.000 0.554 110 D N -0.550 119.866 120.400 0.026 0.000 2.629 110 D HA 0.159 4.814 4.640 0.025 0.000 0.250 110 D C -1.747 174.558 176.300 0.007 0.000 1.126 110 D CA -0.329 53.684 54.000 0.021 0.000 0.852 110 D CB 1.753 42.567 40.800 0.024 0.000 1.335 110 D HN -0.057 8.325 8.370 0.020 0.000 0.518 111 D N 4.940 125.342 120.400 0.003 0.000 2.408 111 D HA 0.230 4.868 4.640 -0.004 0.000 0.261 111 D C -1.159 175.139 176.300 -0.003 0.000 1.190 111 D CA -0.403 53.594 54.000 -0.004 0.000 0.910 111 D CB -0.031 40.762 40.800 -0.011 0.000 1.097 111 D HN 0.128 8.501 8.370 0.005 0.000 0.522 112 S N 3.600 119.300 115.700 -0.001 0.000 2.655 112 S HA 0.017 4.486 4.470 -0.002 0.000 0.231 112 S C 0.021 174.620 174.600 -0.002 0.000 1.044 112 S CA 0.311 58.511 58.200 -0.001 0.000 0.910 112 S CB 0.643 63.844 63.200 0.002 0.000 0.833 112 S HN 0.317 8.627 8.310 -0.000 0.000 0.581 113 R N 2.754 123.252 120.500 -0.002 0.000 2.538 113 R HA -0.068 4.270 4.340 -0.002 0.000 0.282 113 R C -0.444 175.853 176.300 -0.004 0.000 1.009 113 R CA 0.111 56.209 56.100 -0.003 0.000 1.063 113 R CB 0.713 31.012 30.300 -0.002 0.000 0.945 113 R HN 0.014 8.284 8.270 -0.001 0.000 0.414 114 R N 4.427 124.925 120.500 -0.004 0.000 2.429 114 R HA -0.054 4.282 4.340 -0.007 0.000 0.302 114 R C -0.010 176.286 176.300 -0.006 0.000 1.268 114 R CA 0.057 56.154 56.100 -0.005 0.000 1.090 114 R CB -0.702 29.595 30.300 -0.005 0.000 1.102 114 R HN 0.257 8.525 8.270 -0.004 0.000 0.522 115 C N 0.000 119.296 119.300 -0.007 0.000 2.653 115 C HA 0.000 4.457 4.460 -0.006 0.000 0.325 115 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 115 C CB 0.000 27.735 27.740 -0.008 0.000 2.134 115 C HN 0.000 8.225 8.230 -0.008 0.000 0.568