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 1x0o_5_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDNVCQPT EFISRHNIEG IFTFVDHRCV ATVGYQPQEL LGKNIVEFCH DATA SEQUENCE PEDQQLLRDS FQQVVKLKGQ VLSVMFRFRS KNQEWLWMRT SSFTFQNPYS DATA SEQUENCE DEIEYIICTN TNVKNSSQE 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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 A N -0.203 122.613 122.820 -0.006 0.000 2.533 2 A HA 0.404 4.720 4.320 -0.007 0.000 0.293 2 A C -1.869 175.718 177.584 0.004 0.000 1.228 2 A CA -0.042 51.992 52.037 -0.006 0.000 0.689 2 A CB 1.643 20.634 19.000 -0.015 0.000 1.303 2 A HN -0.054 8.093 8.150 -0.006 0.000 0.444 3 M N 1.466 121.075 119.600 0.015 0.000 2.300 3 M HA 0.146 4.649 4.480 0.039 0.000 0.348 3 M C -0.751 175.553 176.300 0.007 0.000 1.151 3 M CA -1.798 53.530 55.300 0.046 0.000 1.046 3 M CB 0.810 33.490 32.600 0.132 0.000 1.647 3 M HN 0.195 8.648 8.290 0.008 -0.158 0.451 4 D N 2.674 123.049 120.400 -0.041 0.000 2.389 4 D HA -0.189 4.412 4.640 -0.066 0.000 0.263 4 D C -1.352 174.843 176.300 -0.175 0.000 1.255 4 D CA 0.818 54.761 54.000 -0.094 0.000 0.914 4 D CB -0.412 40.330 40.800 -0.095 0.000 1.116 4 D HN 0.306 8.660 8.370 -0.026 0.000 0.502 5 N N -0.394 118.237 118.700 -0.116 0.000 2.710 5 N HA 0.089 4.731 4.740 -0.163 0.000 0.257 5 N C -2.340 173.125 175.510 -0.076 0.000 1.140 5 N CA -0.412 52.567 53.050 -0.118 0.000 0.953 5 N CB 1.795 40.242 38.487 -0.067 0.000 1.664 5 N HN 0.058 8.390 8.380 -0.080 0.000 0.497 6 V N 0.224 120.096 119.914 -0.069 0.000 3.022 6 V HA 0.128 4.214 4.120 -0.057 0.000 0.272 6 V C -1.807 174.259 176.094 -0.048 0.000 1.584 6 V CA -0.160 62.106 62.300 -0.056 0.000 0.974 6 V CB 2.520 34.312 31.823 -0.052 0.000 1.219 6 V HN 0.161 8.306 8.190 -0.075 0.000 0.450 7 C N 5.167 124.441 119.300 -0.043 0.000 4.067 7 C HA -0.169 4.270 4.460 -0.034 0.000 0.305 7 C C -0.858 174.115 174.990 -0.029 0.000 1.305 7 C CA 1.117 60.114 59.018 -0.034 0.000 2.111 7 C CB -1.085 26.637 27.740 -0.031 0.000 1.339 7 C HN 0.083 8.285 8.230 -0.047 0.000 0.668 8 Q N -0.503 119.280 119.800 -0.028 0.000 2.359 8 Q HA 0.251 4.584 4.340 -0.011 0.000 0.275 8 Q C -1.961 174.033 176.000 -0.009 0.000 1.082 8 Q CA -2.484 53.310 55.803 -0.015 0.000 0.849 8 Q CB 0.981 29.712 28.738 -0.011 0.000 1.377 8 Q HN -0.479 7.770 8.270 -0.036 0.000 0.452 9 P HA -0.090 4.333 4.420 0.005 0.000 0.267 9 P C -0.969 176.341 177.300 0.017 0.000 1.195 9 P CA 0.181 63.288 63.100 0.011 0.000 0.773 9 P CB 0.613 32.327 31.700 0.022 0.000 0.837 10 T N -1.110 113.452 114.554 0.014 0.000 3.324 10 T HA -0.116 4.237 4.350 0.006 0.000 0.250 10 T C -1.114 173.613 174.700 0.045 0.000 1.059 10 T CA 0.678 62.787 62.100 0.015 0.000 0.951 10 T CB 0.018 68.886 68.868 -0.000 0.000 1.030 10 T HN -0.048 8.197 8.240 0.009 0.000 0.576 11 E N 1.132 121.371 120.200 0.065 0.000 2.256 11 E HA 0.635 5.181 4.350 0.052 -0.165 0.268 11 E C -1.399 175.281 176.600 0.134 0.000 0.877 11 E CA -2.125 54.312 56.400 0.062 0.000 0.757 11 E CB 3.199 32.905 29.700 0.011 0.000 1.183 11 E HN -0.681 7.590 8.360 0.056 0.122 0.418 12 F N 1.859 121.781 119.950 -0.047 0.000 2.565 12 F HA 0.560 5.067 4.527 -0.033 0.000 0.313 12 F C -2.396 173.400 175.800 -0.008 0.000 1.091 12 F CA -1.989 55.985 58.000 -0.044 0.000 0.915 12 F CB 2.892 41.839 39.000 -0.090 0.000 1.208 12 F HN 0.267 8.494 8.300 -0.121 0.000 0.453 13 I N 2.726 123.317 120.570 0.036 0.000 2.359 13 I HA 0.376 4.619 4.170 -0.138 -0.156 0.294 13 I C -0.695 175.482 176.117 0.101 0.000 0.987 13 I CA -0.760 60.530 61.300 -0.017 0.000 1.225 13 I CB 1.429 39.440 38.000 0.018 0.000 1.366 13 I HN 0.452 8.742 8.210 0.133 0.000 0.466 14 S N 5.002 120.755 115.700 0.089 0.000 2.549 14 S HA 0.635 5.272 4.470 0.164 -0.068 0.280 14 S C -1.406 173.264 174.600 0.117 0.000 1.109 14 S CA -1.453 56.868 58.200 0.201 0.000 0.905 14 S CB 3.259 66.737 63.200 0.463 0.000 1.081 14 S HN 0.946 9.256 8.310 -0.000 0.000 0.477 15 R N 1.383 121.950 120.500 0.111 0.000 2.393 15 R HA 0.840 5.239 4.340 -0.137 -0.142 0.310 15 R C -0.879 175.383 176.300 -0.064 0.000 0.968 15 R CA -1.337 54.705 56.100 -0.097 0.000 0.867 15 R CB 2.062 32.175 30.300 -0.312 0.000 1.124 15 R HN 0.797 9.181 8.270 0.189 0.000 0.450 16 H N -0.196 118.804 119.070 -0.117 0.000 2.980 16 H HA 0.605 5.223 4.556 -0.120 -0.134 0.367 16 H C -2.342 172.916 175.328 -0.117 0.000 1.206 16 H CA -2.460 53.492 56.048 -0.161 0.000 1.126 16 H CB 3.691 33.237 29.762 -0.360 0.000 1.838 16 H HN 1.062 9.165 8.280 -0.295 0.000 0.552 17 N N -0.330 118.431 118.700 0.102 0.000 2.482 17 N HA 0.086 4.944 4.740 0.196 0.000 0.260 17 N C 1.776 177.291 175.510 0.008 0.000 1.236 17 N CA -1.351 51.754 53.050 0.091 0.000 0.938 17 N CB 1.991 40.499 38.487 0.034 0.000 1.128 17 N HN 0.277 8.578 8.380 0.030 0.097 0.448 18 I N -1.668 118.916 120.570 0.024 0.000 2.381 18 I HA -0.359 3.798 4.170 -0.022 0.000 0.255 18 I C 0.332 176.333 176.117 -0.192 0.000 1.140 18 I CA 2.936 64.207 61.300 -0.048 0.000 1.404 18 I CB -0.104 37.892 38.000 -0.006 0.000 1.075 18 I HN 0.580 8.830 8.210 0.066 0.000 0.433 19 E N -1.292 118.796 120.200 -0.187 0.000 2.418 19 E HA -0.175 4.088 4.350 -0.146 0.000 0.197 19 E C 0.350 176.727 176.600 -0.371 0.000 1.026 19 E CA 0.243 56.520 56.400 -0.205 0.000 0.862 19 E CB -0.100 29.521 29.700 -0.132 0.000 0.799 19 E HN -0.367 7.873 8.360 -0.130 0.042 0.518 20 G N -2.812 105.582 108.800 -0.677 0.000 2.168 20 G HA2 -0.279 2.471 3.960 -2.017 0.000 0.197 20 G HA3 -0.279 3.400 3.960 -0.741 -0.163 0.197 20 G C -1.200 173.160 174.900 -0.900 0.000 0.997 20 G CA -0.317 44.128 45.100 -1.092 0.000 0.658 20 G HN 0.343 8.076 8.290 -0.606 0.193 0.513 21 I N 2.139 122.394 120.570 -0.525 0.000 2.337 21 I HA 0.239 4.443 4.170 -0.252 -0.185 0.291 21 I C -0.500 175.514 176.117 -0.171 0.000 1.046 21 I CA -1.922 59.213 61.300 -0.275 0.000 1.324 21 I CB -1.569 36.359 38.000 -0.119 0.000 1.409 21 I HN -0.772 7.180 8.210 -0.430 0.000 0.494 22 F N 9.181 129.159 119.950 0.048 0.000 2.541 22 F HA -0.084 4.557 4.527 0.191 0.000 0.378 22 F C 1.319 177.157 175.800 0.063 0.000 1.068 22 F CA 1.620 59.689 58.000 0.114 0.000 1.199 22 F CB -0.267 38.814 39.000 0.136 0.000 1.091 22 F HN 0.361 8.709 8.300 0.080 0.000 0.555 23 T N 2.569 117.255 114.554 0.219 0.000 3.018 23 T HA 0.057 4.483 4.350 0.127 0.000 0.246 23 T C -0.769 174.049 174.700 0.197 0.000 1.026 23 T CA 0.988 63.166 62.100 0.131 0.000 1.081 23 T CB 1.620 70.498 68.868 0.017 0.000 0.970 23 T HN 0.444 8.816 8.240 0.221 0.000 0.475 24 F N 2.133 122.097 119.950 0.022 0.000 2.604 24 F HA 0.293 4.817 4.527 -0.005 0.000 0.316 24 F C -2.944 172.887 175.800 0.052 0.000 1.136 24 F CA -0.220 57.779 58.000 -0.003 0.000 0.989 24 F CB 3.662 42.621 39.000 -0.068 0.000 1.258 24 F HN -0.229 8.204 8.300 0.222 0.000 0.451 25 V N 6.373 125.770 119.914 -0.861 0.000 2.656 25 V HA 0.153 4.113 4.120 -0.265 0.000 0.307 25 V C -1.915 173.631 176.094 -0.913 0.000 1.051 25 V CA -1.726 60.214 62.300 -0.600 0.000 0.893 25 V CB 3.358 34.958 31.823 -0.373 0.000 0.999 25 V HN 0.184 7.741 8.190 -1.054 0.000 0.426 26 D N 4.661 124.784 120.400 -0.461 0.000 2.341 26 D HA 0.061 4.410 4.640 -0.485 0.000 0.245 26 D C 1.054 177.182 176.300 -0.286 0.000 1.106 26 D CA -0.752 53.053 54.000 -0.324 0.000 0.905 26 D CB 2.700 43.495 40.800 -0.008 0.000 1.202 26 D HN -0.331 7.944 8.370 -0.158 0.000 0.426 27 H N 3.713 122.697 119.070 -0.143 0.000 2.489 27 H HA -0.260 4.184 4.556 -0.186 0.000 0.295 27 H C 2.040 177.272 175.328 -0.159 0.000 1.082 27 H CA 3.493 59.453 56.048 -0.146 0.000 1.295 27 H CB 0.069 29.780 29.762 -0.085 0.000 1.380 27 H HN 0.457 8.622 8.280 -0.192 0.000 0.548 28 R N 0.184 120.684 120.500 -0.000 0.000 2.341 28 R HA -0.262 4.187 4.340 -0.018 -0.119 0.213 28 R C 1.834 178.012 176.300 -0.204 0.000 1.082 28 R CA 2.468 58.555 56.100 -0.021 0.000 1.017 28 R CB -1.059 29.296 30.300 0.091 0.000 0.860 28 R HN -0.192 8.356 8.270 0.039 -0.254 0.473 29 C N 0.626 119.627 119.300 -0.498 0.000 2.413 29 C HA -0.347 2.997 4.460 -1.860 0.000 0.277 29 C C 1.003 175.653 174.990 -0.568 0.000 1.265 29 C CA 4.304 62.705 59.018 -1.029 0.000 1.752 29 C CB -0.622 26.512 27.740 -1.009 0.000 1.998 29 C HN -0.009 7.910 8.230 -0.381 0.083 0.489 30 V N -1.379 118.339 119.914 -0.327 0.000 2.427 30 V HA -0.188 3.763 4.120 -0.246 0.020 0.248 30 V C 1.119 177.092 176.094 -0.202 0.000 1.051 30 V CA 3.178 65.342 62.300 -0.228 0.000 1.048 30 V CB -1.066 30.673 31.823 -0.141 0.000 0.666 30 V HN -0.466 7.541 8.190 -0.272 0.020 0.456 31 A N -1.272 121.448 122.820 -0.167 0.000 1.855 31 A HA -0.140 4.115 4.320 -0.109 0.000 0.213 31 A C 1.773 179.281 177.584 -0.126 0.000 1.195 31 A CA 2.818 54.785 52.037 -0.118 0.000 0.610 31 A CB -0.640 18.319 19.000 -0.070 0.000 0.837 31 A HN -0.655 7.282 8.150 -0.166 0.114 0.444 32 T N -1.178 113.298 114.554 -0.129 0.000 2.665 32 T HA -0.287 4.034 4.350 -0.048 0.000 0.268 32 T C 1.211 175.800 174.700 -0.185 0.000 1.035 32 T CA 3.457 65.500 62.100 -0.096 0.000 1.151 32 T CB 0.537 69.440 68.868 0.058 0.000 0.862 32 T HN -0.411 7.751 8.240 -0.130 0.000 0.438 33 V N -7.226 112.506 119.914 -0.304 0.000 3.368 33 V HA 0.404 4.356 4.120 -0.280 0.000 0.255 33 V C -0.068 175.767 176.094 -0.432 0.000 1.466 33 V CA -0.113 61.969 62.300 -0.364 0.000 1.095 33 V CB 1.844 33.408 31.823 -0.431 0.000 0.899 33 V HN -0.234 7.743 8.190 -0.356 0.000 0.440 34 G N -0.699 107.869 108.800 -0.387 0.000 2.316 34 G HA2 -0.368 3.581 3.960 -0.237 0.000 0.203 34 G HA3 -0.368 3.375 3.960 -0.362 0.000 0.203 34 G C -1.101 173.634 174.900 -0.275 0.000 0.999 34 G CA 0.174 45.077 45.100 -0.328 0.000 0.649 34 G HN -0.375 7.623 8.290 -0.363 0.075 0.489 35 Y N 1.215 121.337 120.300 -0.297 0.000 2.425 35 Y HA 0.054 4.612 4.550 -0.271 -0.170 0.331 35 Y C 1.017 176.726 175.900 -0.317 0.000 1.157 35 Y CA -1.618 56.292 58.100 -0.317 0.000 1.372 35 Y CB -0.465 37.764 38.460 -0.384 0.000 1.253 35 Y HN -0.341 7.566 8.280 -0.514 0.065 0.536 36 Q N 3.481 123.243 119.800 -0.064 0.000 2.340 36 Q HA 0.221 4.476 4.340 -0.142 0.000 0.249 36 Q C -0.792 175.087 176.000 -0.201 0.000 0.957 36 Q CA -1.715 54.012 55.803 -0.126 0.000 0.882 36 Q CB -0.497 28.194 28.738 -0.078 0.000 1.235 36 Q HN 0.594 9.303 8.270 -0.009 -0.444 0.439 37 P HA -0.316 3.863 4.420 -0.401 0.000 0.216 37 P C 1.013 178.169 177.300 -0.241 0.000 1.154 37 P CA 3.190 66.089 63.100 -0.334 0.000 0.865 37 P CB 0.187 31.630 31.700 -0.429 0.000 0.789 38 Q N -4.536 115.166 119.800 -0.163 0.000 2.135 38 Q HA -0.264 4.028 4.340 -0.079 0.000 0.204 38 Q C 1.907 177.854 176.000 -0.089 0.000 0.981 38 Q CA 2.587 58.333 55.803 -0.096 0.000 0.856 38 Q CB -1.227 27.477 28.738 -0.057 0.000 0.902 38 Q HN 0.559 8.725 8.270 -0.153 0.012 0.425 39 E N -3.238 116.888 120.200 -0.123 0.000 2.204 39 E HA -0.172 4.128 4.350 -0.084 0.000 0.194 39 E C 1.162 177.672 176.600 -0.150 0.000 0.989 39 E CA 1.883 58.201 56.400 -0.136 0.000 0.824 39 E CB -0.055 29.536 29.700 -0.182 0.000 0.756 39 E HN -0.422 7.714 8.360 -0.137 0.142 0.477 40 L N -3.535 117.570 121.223 -0.198 0.000 2.179 40 L HA -0.109 4.218 4.340 -0.021 0.000 0.208 40 L C 0.288 177.207 176.870 0.081 0.000 1.096 40 L CA 0.967 55.714 54.840 -0.155 0.000 0.779 40 L CB 0.658 42.336 42.059 -0.635 0.000 0.922 40 L HN -0.800 7.164 8.230 -0.234 0.126 0.443 41 L N -2.740 118.502 121.223 0.032 0.000 2.638 41 L HA -0.359 4.319 4.340 0.181 -0.230 0.273 41 L C 0.992 177.912 176.870 0.084 0.000 1.147 41 L CA 0.980 55.877 54.840 0.095 0.000 0.941 41 L CB -1.524 40.563 42.059 0.047 0.000 1.251 41 L HN -0.912 7.183 8.230 -0.052 0.103 0.479 42 G N 2.882 111.747 108.800 0.109 0.000 2.380 42 G HA2 -0.244 3.746 3.960 0.050 0.000 0.197 42 G HA3 -0.244 3.744 3.960 0.046 0.000 0.197 42 G C -0.603 174.329 174.900 0.053 0.000 1.001 42 G CA -0.388 44.749 45.100 0.063 0.000 0.668 42 G HN -0.316 8.066 8.290 0.154 0.000 0.483 43 K N 0.013 120.474 120.400 0.103 0.000 2.288 43 K HA 0.342 4.645 4.320 -0.028 0.000 0.234 43 K C -2.083 174.569 176.600 0.085 0.000 1.037 43 K CA -2.043 54.271 56.287 0.046 0.000 0.914 43 K CB 2.532 35.035 32.500 0.004 0.000 1.197 43 K HN -0.053 8.126 8.250 0.168 0.172 0.471 44 N N -1.178 117.485 118.700 -0.062 0.000 2.370 44 N HA 0.296 5.087 4.740 -0.211 -0.177 0.303 44 N C 1.851 177.332 175.510 -0.047 0.000 1.103 44 N CA -1.271 51.698 53.050 -0.135 0.000 0.848 44 N CB 1.933 40.311 38.487 -0.182 0.000 1.235 44 N HN -0.030 8.245 8.380 -0.175 0.000 0.496 45 I N 4.195 124.703 120.570 -0.104 0.000 2.567 45 I HA -0.273 4.337 4.170 0.733 0.000 0.257 45 I C 0.438 176.602 176.117 0.078 0.000 1.184 45 I CA 2.276 63.713 61.300 0.228 0.000 1.451 45 I CB 0.389 38.483 38.000 0.157 0.000 1.089 45 I HN 0.598 8.515 8.210 -0.488 0.000 0.441 46 V N -1.867 118.021 119.914 -0.043 0.000 2.667 46 V HA -0.431 3.677 4.120 -0.020 0.000 0.252 46 V C 1.976 178.025 176.094 -0.075 0.000 1.065 46 V CA 2.992 65.266 62.300 -0.044 0.000 1.083 46 V CB -0.280 31.511 31.823 -0.054 0.000 0.692 46 V HN -0.134 8.342 8.190 -0.105 -0.349 0.468 47 E N 0.738 120.805 120.200 -0.221 0.000 2.110 47 E HA -0.263 3.948 4.350 -0.231 0.000 0.193 47 E C 0.930 177.319 176.600 -0.353 0.000 0.988 47 E CA 2.818 58.980 56.400 -0.397 0.000 0.804 47 E CB -0.064 29.186 29.700 -0.750 0.000 0.745 47 E HN -0.244 7.820 8.360 -0.232 0.157 0.458 48 F N -5.812 114.162 119.950 0.039 0.000 2.639 48 F HA 0.122 4.666 4.527 0.029 0.000 0.302 48 F C -1.017 174.843 175.800 0.100 0.000 1.097 48 F CA -1.856 56.119 58.000 -0.042 0.000 1.294 48 F CB -1.045 37.797 39.000 -0.263 0.000 1.027 48 F HN -0.926 7.116 8.300 -0.228 0.121 0.550 49 C N 1.337 120.843 119.300 0.342 0.000 2.435 49 C HA 0.032 4.896 4.460 0.673 0.000 0.375 49 C C -0.667 174.641 174.990 0.531 0.000 1.281 49 C CA -1.075 58.217 59.018 0.457 0.000 1.963 49 C CB 1.753 29.574 27.740 0.135 0.000 2.490 49 C HN -0.563 7.548 8.230 0.176 0.224 0.557 50 H N 10.121 129.464 119.070 0.455 0.000 3.167 50 H HA -0.117 3.863 4.556 -0.960 0.000 0.306 50 H C -0.870 174.371 175.328 -0.145 0.000 0.965 50 H CA 1.163 57.105 56.048 -0.176 0.000 1.408 50 H CB 1.154 30.852 29.762 -0.105 0.000 1.406 50 H HN 0.255 9.062 8.280 0.878 0.000 0.576 51 P HA -0.190 4.101 4.420 -0.214 0.000 0.218 51 P C -0.299 176.807 177.300 -0.322 0.000 1.146 51 P CA 2.289 65.152 63.100 -0.394 0.000 0.820 51 P CB 0.199 31.642 31.700 -0.429 0.000 0.778 52 E N -6.819 113.106 120.200 -0.458 0.000 2.474 52 E HA -0.013 4.254 4.350 -0.139 0.000 0.194 52 E C 0.242 176.844 176.600 0.004 0.000 1.041 52 E CA -0.068 56.227 56.400 -0.175 0.000 0.874 52 E CB -0.487 29.140 29.700 -0.121 0.000 0.914 52 E HN -0.323 7.422 8.360 -0.965 0.037 0.498 53 D N -0.685 119.750 120.400 0.058 0.000 2.407 53 D HA 0.231 4.958 4.640 0.144 0.000 0.208 53 D C 0.997 177.318 176.300 0.035 0.000 1.083 53 D CA 0.584 54.672 54.000 0.147 0.000 0.844 53 D CB 0.649 41.653 40.800 0.340 0.000 0.967 53 D HN 0.287 8.433 8.370 -0.027 0.207 0.506 54 Q N 0.190 119.982 119.800 -0.012 0.000 2.084 54 Q HA -0.358 3.946 4.340 -0.061 0.000 0.202 54 Q C 2.042 178.007 176.000 -0.058 0.000 0.978 54 Q CA 3.837 59.612 55.803 -0.046 0.000 0.844 54 Q CB -0.290 28.420 28.738 -0.047 0.000 0.898 54 Q HN -0.545 7.646 8.270 -0.030 0.061 0.426 55 Q N -1.297 118.478 119.800 -0.042 0.000 2.119 55 Q HA -0.215 4.103 4.340 -0.036 0.000 0.201 55 Q C 2.118 178.088 176.000 -0.051 0.000 0.972 55 Q CA 2.892 58.672 55.803 -0.037 0.000 0.847 55 Q CB -0.807 27.917 28.738 -0.024 0.000 0.903 55 Q HN 0.067 8.316 8.270 -0.035 0.000 0.433 56 L N 0.290 121.487 121.223 -0.043 0.000 1.989 56 L HA -0.269 4.050 4.340 -0.036 0.000 0.211 56 L C 1.975 178.747 176.870 -0.163 0.000 1.071 56 L CA 2.905 57.714 54.840 -0.052 0.000 0.749 56 L CB -0.385 41.686 42.059 0.020 0.000 0.890 56 L HN -0.405 7.718 8.230 -0.020 0.096 0.431 57 L N -2.051 119.013 121.223 -0.265 0.000 2.046 57 L HA -0.371 3.518 4.340 -0.753 0.000 0.208 57 L C 2.493 179.054 176.870 -0.515 0.000 1.077 57 L CA 3.039 57.522 54.840 -0.596 0.000 0.747 57 L CB -0.606 41.066 42.059 -0.646 0.000 0.896 57 L HN 0.285 8.401 8.230 -0.190 0.000 0.432 58 R N -0.604 119.792 120.500 -0.173 0.000 2.083 58 R HA -0.494 3.928 4.340 0.137 0.000 0.237 58 R C 1.873 178.170 176.300 -0.005 0.000 1.137 58 R CA 3.877 59.974 56.100 -0.004 0.000 0.951 58 R CB -0.245 30.054 30.300 -0.002 0.000 0.851 58 R HN 0.232 8.243 8.270 -0.146 0.172 0.434 59 D N -2.456 117.914 120.400 -0.050 0.000 2.144 59 D HA -0.224 4.418 4.640 0.002 0.000 0.200 59 D C 2.449 178.730 176.300 -0.032 0.000 0.978 59 D CA 3.717 57.701 54.000 -0.025 0.000 0.833 59 D CB 0.044 40.828 40.800 -0.026 0.000 0.961 59 D HN 0.274 8.489 8.370 -0.072 0.112 0.470 60 S N 1.160 116.789 115.700 -0.119 0.000 2.368 60 S HA -0.262 4.178 4.470 -0.049 0.000 0.224 60 S C 2.238 176.824 174.600 -0.024 0.000 1.029 60 S CA 3.584 61.711 58.200 -0.122 0.000 0.988 60 S CB -0.349 62.704 63.200 -0.245 0.000 0.838 60 S HN -0.057 8.065 8.310 -0.183 0.077 0.462 61 F N 2.550 122.509 119.950 0.015 0.000 2.171 61 F HA -0.158 4.401 4.527 0.052 0.000 0.300 61 F C 2.409 178.218 175.800 0.015 0.000 1.090 61 F CA 2.419 60.435 58.000 0.026 0.000 1.293 61 F CB -0.962 38.041 39.000 0.005 0.000 1.013 61 F HN 0.466 8.497 8.300 -0.271 0.107 0.486 62 Q N -2.480 117.427 119.800 0.177 0.000 2.119 62 Q HA -0.307 4.089 4.340 0.093 0.000 0.201 62 Q C 2.800 178.841 176.000 0.069 0.000 0.972 62 Q CA 2.936 58.797 55.803 0.096 0.000 0.847 62 Q CB -0.808 27.964 28.738 0.057 0.000 0.903 62 Q HN -0.375 7.884 8.270 0.148 0.100 0.433 63 Q N -0.535 119.303 119.800 0.063 0.000 2.020 63 Q HA -0.261 4.099 4.340 0.032 0.000 0.202 63 Q C 2.662 178.694 176.000 0.052 0.000 0.982 63 Q CA 2.597 58.427 55.803 0.045 0.000 0.838 63 Q CB -0.497 28.262 28.738 0.034 0.000 0.899 63 Q HN 0.091 8.185 8.270 0.062 0.213 0.423 64 V N -0.008 119.957 119.914 0.086 0.000 2.759 64 V HA -0.306 3.843 4.120 0.048 0.000 0.256 64 V C 1.608 177.719 176.094 0.028 0.000 1.080 64 V CA 2.531 64.874 62.300 0.071 0.000 1.101 64 V CB -0.288 31.613 31.823 0.130 0.000 0.698 64 V HN -0.145 8.118 8.190 0.121 0.000 0.477 65 V N -0.027 119.913 119.914 0.044 0.000 2.358 65 V HA -0.470 3.644 4.120 -0.010 0.000 0.246 65 V C 1.761 177.850 176.094 -0.009 0.000 1.047 65 V CA 4.589 66.896 62.300 0.011 0.000 1.035 65 V CB -0.253 31.586 31.823 0.026 0.000 0.658 65 V HN -0.530 7.572 8.190 0.076 0.134 0.452 66 K N -1.194 119.207 120.400 0.003 0.000 2.361 66 K HA -0.090 4.222 4.320 -0.012 0.000 0.196 66 K C 1.070 177.665 176.600 -0.010 0.000 1.039 66 K CA 1.919 58.204 56.287 -0.005 0.000 1.001 66 K CB -0.059 32.442 32.500 0.003 0.000 0.795 66 K HN -0.626 7.635 8.250 0.018 0.000 0.495 67 L N -0.217 121.003 121.223 -0.006 0.000 2.737 67 L HA 0.212 4.548 4.340 -0.006 0.000 0.236 67 L C -0.985 175.865 176.870 -0.034 0.000 1.219 67 L CA -1.222 53.614 54.840 -0.007 0.000 1.021 67 L CB -0.867 41.200 42.059 0.013 0.000 1.291 67 L HN 0.094 8.106 8.230 0.004 0.220 0.470 68 K N 0.354 120.717 120.400 -0.060 0.000 2.359 68 K HA -0.568 3.655 4.320 -0.162 0.000 0.256 68 K C 1.230 177.759 176.600 -0.118 0.000 1.194 68 K CA 1.966 58.184 56.287 -0.115 0.000 1.234 68 K CB -1.454 30.985 32.500 -0.100 0.000 0.776 68 K HN -0.456 7.654 8.250 -0.047 0.112 0.504 69 G N 4.043 112.721 108.800 -0.203 0.000 2.238 69 G HA2 -0.437 3.403 3.960 -0.201 0.000 0.217 69 G HA3 -0.437 3.507 3.960 -0.027 0.000 0.217 69 G C -0.638 174.298 174.900 0.059 0.000 0.996 69 G CA -0.410 44.628 45.100 -0.102 0.000 0.632 69 G HN 0.239 8.339 8.290 -0.318 0.000 0.503 70 Q N 1.303 121.121 119.800 0.031 0.000 2.241 70 Q HA 0.120 4.536 4.340 0.126 0.000 0.254 70 Q C -0.538 175.544 176.000 0.136 0.000 0.917 70 Q CA -1.057 54.802 55.803 0.093 0.000 0.919 70 Q CB 1.665 30.436 28.738 0.055 0.000 1.237 70 Q HN 0.215 8.290 8.270 -0.025 0.180 0.434 71 V N 4.094 124.114 119.914 0.176 0.000 2.439 71 V HA 0.123 4.644 4.120 0.244 -0.254 0.271 71 V C -0.319 175.852 176.094 0.129 0.000 1.040 71 V CA 0.048 62.460 62.300 0.187 0.000 1.002 71 V CB 0.215 32.137 31.823 0.166 0.000 1.000 71 V HN 0.251 8.537 8.190 0.161 0.000 0.477 72 L N 10.102 131.406 121.223 0.135 0.000 2.265 72 L HA 0.384 4.774 4.340 0.083 0.000 0.289 72 L C -1.355 175.579 176.870 0.107 0.000 1.033 72 L CA -1.664 53.239 54.840 0.105 0.000 0.814 72 L CB 1.099 43.219 42.059 0.103 0.000 1.203 72 L HN 0.851 9.062 8.230 0.166 0.119 0.423 73 S N 7.564 123.315 115.700 0.085 0.000 2.452 73 S HA 0.361 5.062 4.470 0.110 -0.165 0.284 73 S C -0.819 173.830 174.600 0.082 0.000 1.171 73 S CA -1.056 57.197 58.200 0.089 0.000 1.064 73 S CB 0.450 63.692 63.200 0.070 0.000 0.967 73 S HN 0.384 8.737 8.310 0.071 0.000 0.484 74 V N 6.030 126.012 119.914 0.113 0.000 2.709 74 V HA 0.333 4.510 4.120 0.094 0.000 0.308 74 V C -2.423 173.826 176.094 0.258 0.000 1.062 74 V CA -1.549 60.824 62.300 0.122 0.000 0.901 74 V CB 4.196 36.025 31.823 0.010 0.000 1.003 74 V HN 0.763 9.040 8.190 0.144 0.000 0.425 75 M N 8.558 128.315 119.600 0.262 0.000 2.167 75 M HA 0.352 5.186 4.480 0.343 -0.149 0.333 75 M C -1.583 175.027 176.300 0.516 0.000 1.030 75 M CA -0.708 54.790 55.300 0.329 0.000 0.963 75 M CB 1.309 34.002 32.600 0.156 0.000 1.589 75 M HN 0.112 8.517 8.290 0.192 0.000 0.431 76 F N 1.708 121.878 119.950 0.366 0.000 2.754 76 F HA 0.590 5.435 4.527 0.387 -0.086 0.320 76 F C -2.957 173.038 175.800 0.325 0.000 1.156 76 F CA -2.441 55.770 58.000 0.353 0.000 0.950 76 F CB 1.838 40.989 39.000 0.252 0.000 1.388 76 F HN 0.453 8.948 8.300 0.325 0.000 0.485 77 R N -1.120 119.437 120.500 0.095 0.000 2.229 77 R HA 0.667 5.072 4.340 -0.291 -0.240 0.332 77 R C -1.520 174.946 176.300 0.278 0.000 0.989 77 R CA -1.185 54.852 56.100 -0.105 0.000 0.842 77 R CB 1.479 31.576 30.300 -0.340 0.000 1.119 77 R HN 0.237 9.016 8.270 0.395 -0.272 0.456 78 F N 5.414 125.308 119.950 -0.093 0.000 2.394 78 F HA 0.291 5.247 4.527 0.502 -0.129 0.340 78 F C -1.200 174.579 175.800 -0.035 0.000 1.105 78 F CA -0.749 57.327 58.000 0.127 0.000 1.124 78 F CB 3.317 42.321 39.000 0.006 0.000 1.145 78 F HN 0.791 9.082 8.300 -0.015 0.000 0.505 79 R N 8.745 129.091 120.500 -0.256 0.000 2.248 79 R HA 0.141 4.017 4.340 -1.105 -0.200 0.337 79 R C -0.126 175.921 176.300 -0.422 0.000 1.085 79 R CA -0.415 55.204 56.100 -0.801 0.000 0.934 79 R CB 0.085 29.638 30.300 -1.246 0.000 1.034 79 R HN 0.071 8.139 8.270 -0.336 0.000 0.465 80 S N 5.607 121.047 115.700 -0.435 0.000 2.641 80 S HA -0.132 4.024 4.470 -0.574 -0.031 0.251 80 S C 0.804 174.913 174.600 -0.817 0.000 1.332 80 S CA 0.431 58.299 58.200 -0.552 0.000 0.968 80 S CB 0.983 63.969 63.200 -0.357 0.000 0.987 80 S HN 0.745 8.814 8.310 -0.403 0.000 0.587 81 K N -0.259 119.672 120.400 -0.781 0.000 2.486 81 K HA -0.068 3.878 4.320 -0.623 0.000 0.194 81 K C 0.351 176.779 176.600 -0.287 0.000 1.033 81 K CA 0.274 56.224 56.287 -0.562 0.000 1.004 81 K CB -0.211 32.052 32.500 -0.395 0.000 0.798 81 K HN 0.641 8.391 8.250 -0.654 0.108 0.495 82 N N -1.555 116.978 118.700 -0.279 0.000 2.280 82 N HA 0.025 4.685 4.740 -0.132 0.000 0.192 82 N C -0.914 174.498 175.510 -0.163 0.000 1.109 82 N CA -0.147 52.798 53.050 -0.175 0.000 0.855 82 N CB -0.187 38.210 38.487 -0.149 0.000 0.974 82 N HN -0.712 7.377 8.380 -0.345 0.084 0.482 83 Q N -6.734 112.920 119.800 -0.244 0.000 2.503 83 Q HA -0.466 3.716 4.340 -0.365 -0.061 0.267 83 Q C -1.921 173.901 176.000 -0.298 0.000 1.030 83 Q CA 1.587 57.238 55.803 -0.254 0.000 1.041 83 Q CB -2.710 25.983 28.738 -0.074 0.000 1.406 83 Q HN -0.149 7.726 8.270 -0.319 0.203 0.524 84 E N -2.432 117.569 120.200 -0.332 0.000 2.212 84 E HA 0.161 4.493 4.350 -0.030 0.000 0.270 84 E C -1.994 174.398 176.600 -0.346 0.000 0.956 84 E CA -1.824 54.454 56.400 -0.204 0.000 0.825 84 E CB 2.441 32.085 29.700 -0.094 0.000 1.167 84 E HN -0.606 7.520 8.360 -0.330 0.036 0.400 85 W N 1.506 122.756 121.300 -0.083 0.000 2.299 85 W HA 0.530 5.404 4.660 -0.050 -0.244 0.319 85 W C -0.337 176.023 176.519 -0.264 0.000 1.008 85 W CA -1.570 55.698 57.345 -0.128 0.000 1.384 85 W CB 0.758 30.137 29.460 -0.135 0.000 1.220 85 W HN 0.269 8.607 8.180 0.263 0.000 0.402 86 L N -2.640 118.543 121.223 -0.067 0.000 2.352 86 L HA 0.532 4.736 4.340 -0.226 0.000 0.269 86 L C -0.674 176.081 176.870 -0.191 0.000 1.034 86 L CA -2.287 52.466 54.840 -0.145 0.000 0.806 86 L CB 0.772 42.797 42.059 -0.055 0.000 1.244 86 L HN 0.376 8.589 8.230 -0.027 0.000 0.447 87 W N -0.696 120.586 121.300 -0.030 0.000 2.368 87 W HA -0.019 4.746 4.660 -0.093 -0.160 0.316 87 W C -0.492 175.953 176.519 -0.123 0.000 1.375 87 W CA -0.089 57.212 57.345 -0.074 0.000 1.261 87 W CB 0.528 29.962 29.460 -0.044 0.000 1.298 87 W HN 0.149 8.331 8.180 0.004 0.000 0.539 88 M N 4.711 124.313 119.600 0.003 0.000 2.204 88 M HA 0.730 5.405 4.480 -0.005 -0.198 0.293 88 M C -2.191 174.082 176.300 -0.045 0.000 0.994 88 M CA -1.007 54.230 55.300 -0.104 0.000 0.925 88 M CB 4.646 37.093 32.600 -0.255 0.000 1.577 88 M HN 1.140 9.372 8.290 -0.098 0.000 0.439 89 R N 7.935 128.477 120.500 0.070 0.000 2.198 89 R HA 0.603 5.253 4.340 0.222 -0.177 0.339 89 R C -0.786 175.619 176.300 0.175 0.000 1.020 89 R CA -1.179 55.009 56.100 0.146 0.000 0.864 89 R CB 1.873 32.228 30.300 0.091 0.000 1.105 89 R HN 0.975 9.181 8.270 0.047 0.093 0.463 90 T N 10.245 124.988 114.554 0.315 0.000 2.771 90 T HA 0.587 5.284 4.350 0.200 -0.226 0.291 90 T C -0.689 174.140 174.700 0.216 0.000 0.954 90 T CA 0.184 62.464 62.100 0.300 0.000 1.045 90 T CB 1.194 70.364 68.868 0.504 0.000 0.917 90 T HN 0.826 9.327 8.240 0.435 0.000 0.484 91 S N 8.873 124.668 115.700 0.159 0.000 2.430 91 S HA 0.293 5.005 4.470 0.148 -0.153 0.289 91 S C -0.950 173.766 174.600 0.194 0.000 1.143 91 S CA 0.332 58.622 58.200 0.149 0.000 1.067 91 S CB 0.609 63.871 63.200 0.102 0.000 0.964 91 S HN 1.074 9.347 8.310 0.121 0.110 0.485 92 S N 7.913 123.749 115.700 0.227 0.000 2.475 92 S HA 0.240 4.877 4.470 0.278 0.000 0.281 92 S C -1.265 173.501 174.600 0.277 0.000 1.198 92 S CA 0.406 58.771 58.200 0.275 0.000 1.063 92 S CB 0.830 64.229 63.200 0.332 0.000 0.972 92 S HN 0.888 9.188 8.310 0.197 0.128 0.486 93 F N 7.124 127.140 119.950 0.111 0.000 2.520 93 F HA 0.494 5.085 4.527 0.105 0.000 0.322 93 F C -1.988 173.887 175.800 0.126 0.000 1.103 93 F CA -1.683 56.383 58.000 0.109 0.000 0.926 93 F CB 4.671 43.732 39.000 0.101 0.000 1.154 93 F HN 0.454 8.947 8.300 0.321 0.000 0.453 94 T N 6.602 120.765 114.554 -0.652 0.000 2.762 94 T HA 0.081 4.344 4.350 -0.145 0.000 0.303 94 T C -1.366 172.908 174.700 -0.710 0.000 0.977 94 T CA -1.030 60.799 62.100 -0.452 0.000 0.961 94 T CB -0.084 68.624 68.868 -0.268 0.000 0.944 94 T HN 0.163 7.937 8.240 -0.776 0.000 0.481 95 F N 8.234 127.969 119.950 -0.358 0.000 2.462 95 F HA 0.019 4.597 4.527 0.084 0.000 0.360 95 F C -2.253 173.445 175.800 -0.169 0.000 1.134 95 F CA -0.832 57.118 58.000 -0.084 0.000 1.148 95 F CB 0.528 39.563 39.000 0.060 0.000 1.147 95 F HN 0.270 8.646 8.300 0.127 0.000 0.550 96 Q N 6.566 126.080 119.800 -0.476 0.000 2.230 96 Q HA 0.312 4.630 4.340 -0.341 -0.182 0.253 96 Q C -0.487 175.176 176.000 -0.562 0.000 0.919 96 Q CA -1.391 54.159 55.803 -0.422 0.000 0.908 96 Q CB 2.551 31.129 28.738 -0.266 0.000 1.245 96 Q HN -0.006 8.039 8.270 -0.374 0.000 0.437 97 N N 3.744 122.215 118.700 -0.381 0.000 2.430 97 N HA 0.279 4.803 4.740 -0.361 0.000 0.265 97 N C -0.472 174.944 175.510 -0.157 0.000 1.100 97 N CA -2.118 50.772 53.050 -0.266 0.000 0.961 97 N CB 1.647 40.054 38.487 -0.133 0.000 1.075 97 N HN 0.199 8.405 8.380 -0.290 0.000 0.478 98 P HA 0.024 4.315 4.420 -0.215 0.000 0.222 98 P C -0.233 176.872 177.300 -0.325 0.000 1.147 98 P CA 1.788 64.749 63.100 -0.232 0.000 0.790 98 P CB 0.017 31.549 31.700 -0.281 0.000 0.780 99 Y N -4.456 115.797 120.300 -0.078 0.000 2.458 99 Y HA 0.156 4.678 4.550 -0.046 0.000 0.254 99 Y C 1.031 176.896 175.900 -0.057 0.000 1.120 99 Y CA 0.566 58.633 58.100 -0.056 0.000 1.282 99 Y CB 0.705 39.139 38.460 -0.043 0.000 1.109 99 Y HN -0.366 8.203 8.280 0.195 -0.171 0.526 100 S N 0.202 115.933 115.700 0.051 0.000 2.539 100 S HA 0.010 4.493 4.470 0.023 0.000 0.226 100 S C -0.006 174.572 174.600 -0.036 0.000 1.054 100 S CA 0.950 59.154 58.200 0.006 0.000 0.910 100 S CB 1.939 65.134 63.200 -0.008 0.000 0.818 100 S HN -0.402 7.866 8.310 0.023 0.056 0.490 101 D N -0.980 119.378 120.400 -0.070 0.000 2.554 101 D HA -0.419 4.157 4.640 -0.107 0.000 0.178 101 D C -1.605 174.639 176.300 -0.093 0.000 1.054 101 D CA 2.537 56.485 54.000 -0.086 0.000 1.052 101 D CB -0.898 39.864 40.800 -0.065 0.000 1.112 101 D HN 0.564 8.788 8.370 -0.079 0.099 0.448 102 E N -3.306 116.844 120.200 -0.083 0.000 2.376 102 E HA 0.073 4.380 4.350 -0.071 0.000 0.254 102 E C -1.090 175.439 176.600 -0.119 0.000 1.213 102 E CA -1.154 55.198 56.400 -0.080 0.000 0.945 102 E CB 1.372 31.039 29.700 -0.055 0.000 1.057 102 E HN -0.051 8.120 8.360 -0.069 0.147 0.479 103 I N 0.511 121.020 120.570 -0.101 0.000 2.336 103 I HA 0.051 4.269 4.170 -0.182 -0.158 0.292 103 I C 0.488 176.545 176.117 -0.101 0.000 0.991 103 I CA -0.339 60.888 61.300 -0.122 0.000 1.227 103 I CB 1.023 38.971 38.000 -0.087 0.000 1.366 103 I HN 0.255 8.422 8.210 -0.071 0.000 0.466 104 E N 7.001 127.094 120.200 -0.179 0.000 2.047 104 E HA -0.180 4.109 4.350 -0.101 0.000 0.191 104 E C 0.043 176.580 176.600 -0.105 0.000 0.987 104 E CA 1.974 58.243 56.400 -0.219 0.000 0.799 104 E CB 0.893 30.332 29.700 -0.436 0.000 0.752 104 E HN 0.707 8.923 8.360 -0.240 0.000 0.449 105 Y N -9.830 110.563 120.300 0.154 0.000 2.981 105 Y HA 0.144 4.737 4.550 0.072 0.000 0.359 105 Y C -2.829 173.134 175.900 0.105 0.000 1.359 105 Y CA -1.632 56.534 58.100 0.111 0.000 1.105 105 Y CB -0.052 38.476 38.460 0.113 0.000 1.840 105 Y HN -0.930 7.214 8.280 -0.228 0.000 0.426 106 I N -1.032 119.761 120.570 0.372 0.000 2.392 106 I HA 0.455 4.875 4.170 0.176 -0.145 0.295 106 I C -0.741 175.423 176.117 0.079 0.000 0.985 106 I CA -1.052 60.342 61.300 0.156 0.000 1.221 106 I CB 2.242 40.244 38.000 0.003 0.000 1.366 106 I HN 0.452 8.884 8.210 0.371 0.000 0.467 107 I N 6.285 126.964 120.570 0.182 0.000 2.354 107 I HA 0.414 4.710 4.170 0.022 -0.113 0.286 107 I C -1.028 175.125 176.117 0.060 0.000 1.007 107 I CA -1.165 60.216 61.300 0.135 0.000 1.167 107 I CB 1.421 39.581 38.000 0.267 0.000 1.320 107 I HN 1.051 9.309 8.210 0.268 0.113 0.458 108 C N 7.831 127.090 119.300 -0.068 0.000 2.281 108 C HA 0.996 5.750 4.460 0.092 -0.239 0.323 108 C C -0.165 174.817 174.990 -0.013 0.000 1.270 108 C CA -3.399 55.625 59.018 0.010 0.000 1.559 108 C CB 1.393 29.154 27.740 0.034 0.000 2.239 108 C HN 1.120 9.270 8.230 -0.133 0.000 0.488 109 T N 7.710 122.265 114.554 0.000 0.000 2.817 109 T HA 0.058 4.327 4.350 -0.135 0.000 0.293 109 T C -1.000 173.632 174.700 -0.113 0.000 0.964 109 T CA 0.839 62.894 62.100 -0.075 0.000 1.085 109 T CB 0.684 69.535 68.868 -0.028 0.000 0.921 109 T HN 0.476 8.751 8.240 0.057 0.000 0.502 110 N N 7.611 126.119 118.700 -0.320 0.000 2.479 110 N HA 0.358 5.031 4.740 -0.110 0.000 0.261 110 N C -1.740 173.636 175.510 -0.224 0.000 0.979 110 N CA -0.437 52.405 53.050 -0.346 0.000 0.930 110 N CB 3.192 41.150 38.487 -0.882 0.000 1.172 110 N HN 0.568 8.702 8.380 -0.411 0.000 0.499 111 T N 5.908 120.415 114.554 -0.079 0.000 2.788 111 T HA 0.212 4.540 4.350 -0.036 0.000 0.296 111 T C -1.770 172.922 174.700 -0.012 0.000 1.009 111 T CA -0.170 61.910 62.100 -0.033 0.000 0.949 111 T CB 0.915 69.780 68.868 -0.005 0.000 0.946 111 T HN 0.437 8.659 8.240 -0.031 0.000 0.453 112 N N 8.114 126.809 118.700 -0.008 0.000 2.430 112 N HA 0.106 4.995 4.740 0.002 -0.149 0.265 112 N C -0.603 174.927 175.510 0.035 0.000 1.100 112 N CA 0.222 53.275 53.050 0.005 0.000 0.961 112 N CB 0.796 39.277 38.487 -0.010 0.000 1.075 112 N HN -0.345 8.033 8.380 -0.005 0.000 0.478 113 V N 5.411 125.373 119.914 0.080 0.000 5.209 113 V HA 0.110 4.256 4.120 0.043 0.000 0.273 113 V C -0.854 175.304 176.094 0.107 0.000 1.376 113 V CA -1.138 61.212 62.300 0.083 0.000 0.689 113 V CB 0.984 32.855 31.823 0.081 0.000 1.297 113 V HN 0.783 8.914 8.190 0.114 0.127 0.391 114 K N -2.823 117.655 120.400 0.129 0.000 1.884 114 K HA 0.246 4.631 4.320 0.108 0.000 0.250 114 K C 1.088 177.835 176.600 0.245 0.000 1.009 114 K CA -1.736 54.627 56.287 0.127 0.000 0.925 114 K CB 2.359 34.893 32.500 0.056 0.000 1.839 114 K HN -0.146 8.167 8.250 0.106 0.000 0.735 115 N N -2.221 116.582 118.700 0.171 0.000 1.904 115 N HA -0.350 4.471 4.740 0.135 0.000 0.217 115 N C -0.565 175.073 175.510 0.214 0.000 1.020 115 N CA 2.284 55.465 53.050 0.218 0.000 3.606 115 N CB -1.042 37.638 38.487 0.321 0.000 0.733 115 N HN 0.575 9.017 8.380 0.104 0.000 0.351 116 S N 0.065 115.905 115.700 0.233 0.000 2.701 116 S HA -0.033 4.467 4.470 0.051 0.000 0.220 116 S C -0.234 174.392 174.600 0.045 0.000 0.954 116 S CA 0.730 58.972 58.200 0.071 0.000 0.936 116 S CB 0.197 63.362 63.200 -0.060 0.000 0.777 116 S HN 0.045 8.473 8.310 0.378 0.109 0.518 117 S N 1.491 117.229 115.700 0.063 0.000 2.443 117 S HA -0.035 4.447 4.470 0.019 0.000 0.284 117 S C 0.017 174.629 174.600 0.021 0.000 1.206 117 S CA 0.479 58.699 58.200 0.033 0.000 1.074 117 S CB -0.500 62.721 63.200 0.036 0.000 0.963 117 S HN -0.267 7.980 8.310 0.094 0.119 0.501 118 Q N 6.814 126.618 119.800 0.006 0.000 2.165 118 Q HA -0.127 4.219 4.340 0.010 0.000 0.197 118 Q C 0.415 176.415 176.000 0.000 0.000 0.952 118 Q CA 1.259 57.064 55.803 0.003 0.000 0.848 118 Q CB 0.596 29.331 28.738 -0.006 0.000 0.931 118 Q HN 0.402 8.670 8.270 -0.003 0.000 0.470 119 E N 0.000 120.197 120.200 -0.005 0.000 2.725 119 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 119 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 119 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 119 E HN 0.000 8.355 8.360 -0.009 0.000 0.440