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 2kmg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTEEQPVTA SLVAEAQRLD FLPTYFGPRL MMRGEALVYA WMRRLCERYN DATA SEQUENCE GAYWHYYALS DGGFYMAPDL AGRLEIEVNG NGFRGELSAD AAGIVATLFA DATA SEQUENCE LGQLAAEIAD TDAADALIDR YHFLRGFAAG HPEAAAIYRA ID 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 M HA 0.000 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 0.780 119.491 118.700 0.018 0.000 2.491 2 N HA 0.355 5.102 4.740 0.011 0.000 0.279 2 N C -0.725 174.791 175.510 0.010 0.000 1.236 2 N CA -0.177 52.881 53.050 0.013 0.000 0.982 2 N CB 0.559 39.054 38.487 0.013 0.000 1.194 2 N HN 0.013 8.406 8.380 0.023 0.000 0.582 3 T N -4.359 110.198 114.554 0.005 0.000 2.985 3 T HA 0.092 4.444 4.350 0.004 0.000 0.254 3 T C -0.375 174.323 174.700 -0.003 0.000 1.021 3 T CA 0.308 62.409 62.100 0.002 0.000 0.957 3 T CB 1.051 69.918 68.868 -0.000 0.000 1.047 3 T HN 0.175 8.418 8.240 0.004 0.000 0.511 4 E N 1.000 121.198 120.200 -0.004 0.000 2.933 4 E HA 0.097 4.437 4.350 -0.016 0.000 0.246 4 E C -0.201 176.392 176.600 -0.011 0.000 1.066 4 E CA -0.363 56.029 56.400 -0.012 0.000 0.984 4 E CB -0.420 29.271 29.700 -0.015 0.000 2.860 4 E HN -0.106 8.254 8.360 -0.000 0.000 0.586 5 E N 1.783 121.977 120.200 -0.011 0.000 2.435 5 E HA -0.150 4.189 4.350 -0.018 0.000 0.254 5 E C -0.689 175.920 176.600 0.014 0.000 1.289 5 E CA -0.032 56.363 56.400 -0.008 0.000 0.983 5 E CB 0.693 30.385 29.700 -0.014 0.000 1.010 5 E HN -0.059 8.294 8.360 -0.011 0.000 0.509 6 Q N -2.740 117.080 119.800 0.033 0.000 2.312 6 Q HA 0.364 4.734 4.340 0.050 0.000 0.263 6 Q C -1.564 174.478 176.000 0.071 0.000 0.995 6 Q CA -3.000 52.840 55.803 0.061 0.000 0.853 6 Q CB -0.202 28.591 28.738 0.092 0.000 1.300 6 Q HN 0.223 8.509 8.270 0.027 0.000 0.448 7 P HA -0.081 4.367 4.420 0.046 0.000 0.244 7 P C -1.302 176.029 177.300 0.052 0.000 1.211 7 P CA 0.235 63.364 63.100 0.049 0.000 0.760 7 P CB -0.112 31.609 31.700 0.036 0.000 0.961 8 V N -0.228 119.732 119.914 0.077 0.000 2.530 8 V HA -0.062 4.056 4.120 -0.004 0.000 0.282 8 V C -1.097 175.014 176.094 0.028 0.000 1.048 8 V CA -0.010 62.315 62.300 0.041 0.000 0.997 8 V CB 0.511 32.374 31.823 0.068 0.000 0.987 8 V HN -0.627 7.486 8.190 0.099 0.137 0.477 9 T N 1.273 115.738 114.554 -0.148 0.000 2.933 9 T HA 0.235 4.386 4.350 -0.331 0.000 0.305 9 T C -1.505 172.933 174.700 -0.437 0.000 1.092 9 T CA -2.577 59.367 62.100 -0.261 0.000 1.008 9 T CB 2.858 71.733 68.868 0.013 0.000 1.102 9 T HN -0.145 8.019 8.240 -0.127 0.000 0.469 10 A N 4.111 126.522 122.820 -0.681 0.000 2.296 10 A HA 0.521 4.929 4.320 -0.189 -0.202 0.264 10 A C -0.770 176.868 177.584 0.089 0.000 1.097 10 A CA -0.988 50.918 52.037 -0.218 0.000 0.811 10 A CB 0.841 19.850 19.000 0.015 0.000 1.072 10 A HN 0.361 7.886 8.150 -1.042 0.000 0.495 11 S N -2.415 113.415 115.700 0.218 0.000 2.607 11 S HA 0.159 4.744 4.470 0.192 0.000 0.273 11 S C -2.094 172.542 174.600 0.060 0.000 1.148 11 S CA -0.713 57.580 58.200 0.156 0.000 0.833 11 S CB 1.390 64.604 63.200 0.023 0.000 1.130 11 S HN 0.032 8.570 8.310 0.251 -0.078 0.470 12 L N 4.211 125.367 121.223 -0.113 0.000 2.257 12 L HA 0.384 4.292 4.340 -0.720 0.000 0.290 12 L C -0.949 175.707 176.870 -0.357 0.000 1.044 12 L CA -0.805 53.795 54.840 -0.400 0.000 0.810 12 L CB 0.830 42.684 42.059 -0.340 0.000 1.193 12 L HN 0.268 8.476 8.230 -0.037 0.000 0.425 13 V N 7.078 126.703 119.914 -0.482 0.000 2.686 13 V HA 0.115 3.975 4.120 -0.434 0.000 0.295 13 V C -0.718 175.165 176.094 -0.352 0.000 1.057 13 V CA -1.630 60.359 62.300 -0.517 0.000 1.012 13 V CB 3.132 34.356 31.823 -0.997 0.000 1.006 13 V HN -0.461 7.397 8.190 -0.553 0.000 0.477 14 A N 5.642 128.307 122.820 -0.258 0.000 2.583 14 A HA -0.072 4.148 4.320 -0.167 0.000 0.231 14 A C 0.240 177.719 177.584 -0.175 0.000 1.065 14 A CA 0.860 52.791 52.037 -0.176 0.000 0.760 14 A CB 0.441 19.373 19.000 -0.113 0.000 1.001 14 A HN -0.074 7.926 8.150 -0.250 0.000 0.509 15 E N 1.162 121.268 120.200 -0.156 0.000 2.208 15 E HA -0.294 3.929 4.350 -0.213 0.000 0.193 15 E C 0.835 177.365 176.600 -0.118 0.000 0.988 15 E CA 2.104 58.404 56.400 -0.167 0.000 0.828 15 E CB 0.015 29.614 29.700 -0.169 0.000 0.763 15 E HN 0.427 8.702 8.360 -0.141 0.000 0.478 16 A N -2.287 120.484 122.820 -0.082 0.000 2.251 16 A HA 0.010 4.304 4.320 -0.045 0.000 0.209 16 A C 0.659 178.237 177.584 -0.011 0.000 1.187 16 A CA 1.545 53.555 52.037 -0.044 0.000 0.823 16 A CB -0.782 18.195 19.000 -0.037 0.000 0.846 16 A HN 0.039 8.116 8.150 -0.087 0.022 0.486 17 Q N -3.691 116.102 119.800 -0.012 0.000 2.280 17 Q HA 0.153 4.537 4.340 0.073 0.000 0.244 17 Q C 1.499 177.568 176.000 0.116 0.000 0.847 17 Q CA 0.611 56.445 55.803 0.052 0.000 0.945 17 Q CB 1.231 29.995 28.738 0.043 0.000 1.115 17 Q HN -0.567 7.479 8.270 -0.054 0.192 0.513 18 R N 0.316 120.840 120.500 0.040 0.000 2.189 18 R HA -0.174 4.326 4.340 0.267 0.000 0.218 18 R C 1.778 178.261 176.300 0.305 0.000 1.074 18 R CA 3.006 59.203 56.100 0.162 0.000 0.991 18 R CB -0.720 29.528 30.300 -0.087 0.000 0.883 18 R HN -0.170 8.073 8.270 -0.045 0.000 0.457 19 L N -7.093 114.224 121.223 0.157 0.000 2.201 19 L HA -0.150 4.321 4.340 0.219 0.000 0.212 19 L C 0.373 177.354 176.870 0.185 0.000 1.105 19 L CA 2.157 57.098 54.840 0.168 0.000 0.775 19 L CB -0.448 41.660 42.059 0.080 0.000 0.913 19 L HN -0.339 7.895 8.230 0.079 0.043 0.440 20 D N -3.350 117.159 120.400 0.181 0.000 2.454 20 D HA 0.090 4.803 4.640 0.122 0.000 0.214 20 D C 1.215 177.611 176.300 0.160 0.000 1.088 20 D CA 1.154 55.241 54.000 0.145 0.000 0.855 20 D CB 2.012 42.877 40.800 0.108 0.000 1.025 20 D HN -0.749 7.589 8.370 0.189 0.145 0.502 21 F N 1.870 121.855 119.950 0.059 0.000 2.134 21 F HA -0.323 4.251 4.527 0.078 0.000 0.299 21 F C 0.981 176.705 175.800 -0.127 0.000 1.097 21 F CA 3.693 61.695 58.000 0.002 0.000 1.264 21 F CB 0.490 39.459 39.000 -0.051 0.000 1.001 21 F HN -0.269 8.136 8.300 0.361 0.112 0.479 22 L N -0.348 120.891 121.223 0.027 0.000 1.994 22 L HA -0.186 3.771 4.340 -0.639 0.000 0.208 22 L C -1.047 175.781 176.870 -0.070 0.000 1.071 22 L CA 4.569 59.257 54.840 -0.253 0.000 0.745 22 L CB -2.914 38.989 42.059 -0.259 0.000 0.892 22 L HN -0.540 7.826 8.230 0.227 0.000 0.431 23 P HA 0.012 4.732 4.420 0.138 -0.217 0.233 23 P C 0.991 178.311 177.300 0.034 0.000 1.167 23 P CA 1.969 65.119 63.100 0.084 0.000 0.770 23 P CB -0.468 31.284 31.700 0.086 0.000 0.837 24 T N 0.426 114.969 114.554 -0.020 0.000 3.009 24 T HA -0.139 4.167 4.350 -0.073 0.000 0.258 24 T C 1.106 175.709 174.700 -0.161 0.000 1.063 24 T CA 3.402 65.451 62.100 -0.086 0.000 1.139 24 T CB 0.224 69.030 68.868 -0.105 0.000 0.890 24 T HN -0.441 7.610 8.240 -0.027 0.174 0.471 25 Y N -1.223 118.871 120.300 -0.344 0.000 2.503 25 Y HA -0.096 4.356 4.550 -0.163 0.000 0.277 25 Y C 0.242 176.247 175.900 0.175 0.000 1.102 25 Y CA 2.416 60.366 58.100 -0.250 0.000 1.261 25 Y CB 0.990 39.069 38.460 -0.636 0.000 1.096 25 Y HN -0.405 7.819 8.280 -0.093 0.000 0.546 26 F N -1.629 118.385 119.950 0.106 0.000 2.453 26 F HA 0.099 4.864 4.527 0.396 0.000 0.284 26 F C -0.104 175.775 175.800 0.133 0.000 1.065 26 F CA 0.605 58.775 58.000 0.283 0.000 1.411 26 F CB 3.359 42.611 39.000 0.421 0.000 1.131 26 F HN -0.298 8.119 8.300 0.194 0.000 0.582 27 G N -2.847 106.055 108.800 0.171 0.000 2.306 27 G HA2 -0.087 3.907 3.960 0.021 0.000 0.340 27 G HA3 -0.087 3.867 3.960 -0.009 0.000 0.340 27 G C -2.787 172.160 174.900 0.078 0.000 1.630 27 G CA -0.525 44.606 45.100 0.052 0.000 0.937 27 G HN -0.846 7.474 8.290 0.212 0.096 0.693 28 P HA -0.119 4.342 4.420 0.069 0.000 0.223 28 P C 0.084 177.424 177.300 0.067 0.000 1.144 28 P CA 1.827 64.961 63.100 0.056 0.000 0.783 28 P CB 0.290 32.010 31.700 0.034 0.000 0.771 29 R N -3.429 117.105 120.500 0.056 0.000 2.167 29 R HA -0.039 4.340 4.340 0.065 0.000 0.201 29 R C 1.234 177.586 176.300 0.087 0.000 1.024 29 R CA 1.331 57.466 56.100 0.059 0.000 1.053 29 R CB -0.957 29.362 30.300 0.031 0.000 0.987 29 R HN 0.119 8.357 8.270 0.039 0.056 0.493 30 L N -0.960 120.317 121.223 0.090 0.000 2.217 30 L HA -0.191 4.226 4.340 0.127 0.000 0.211 30 L C 1.646 178.713 176.870 0.327 0.000 1.107 30 L CA 2.240 57.175 54.840 0.158 0.000 0.783 30 L CB -0.263 41.776 42.059 -0.035 0.000 0.919 30 L HN -0.389 7.793 8.230 0.055 0.081 0.442 31 M N -2.564 117.209 119.600 0.288 0.000 2.164 31 M HA -0.585 4.072 4.480 0.295 0.000 0.251 31 M C 1.720 178.164 176.300 0.241 0.000 1.087 31 M CA 3.492 58.948 55.300 0.260 0.000 1.071 31 M CB -0.719 31.993 32.600 0.186 0.000 1.347 31 M HN 0.164 8.568 8.290 0.225 0.021 0.399 32 M N -5.322 114.404 119.600 0.210 0.000 2.552 32 M HA 0.197 5.010 4.480 0.206 -0.210 0.264 32 M C 1.593 178.008 176.300 0.193 0.000 1.159 32 M CA 2.336 57.750 55.300 0.191 0.000 1.176 32 M CB 0.595 33.286 32.600 0.152 0.000 1.327 32 M HN -0.813 7.563 8.290 0.190 0.028 0.481 33 R N -0.012 120.605 120.500 0.196 0.000 2.189 33 R HA -0.238 4.195 4.340 0.155 0.000 0.223 33 R C 2.096 178.548 176.300 0.252 0.000 1.092 33 R CA 2.506 58.719 56.100 0.188 0.000 0.989 33 R CB -0.170 30.220 30.300 0.151 0.000 0.876 33 R HN -0.498 7.809 8.270 0.190 0.076 0.457 34 G N -2.283 106.723 108.800 0.343 0.000 2.641 34 G HA2 0.182 4.359 3.960 0.362 0.000 0.207 34 G HA3 0.182 4.457 3.960 0.526 0.000 0.207 34 G C -0.078 174.901 174.900 0.133 0.000 1.137 34 G CA 0.621 45.933 45.100 0.354 0.000 0.824 34 G HN 0.514 8.884 8.290 0.350 0.130 0.547 35 E N 3.344 123.623 120.200 0.131 0.000 2.085 35 E HA -0.337 4.009 4.350 -0.007 0.000 0.194 35 E C 1.923 178.494 176.600 -0.048 0.000 0.994 35 E CA 2.496 58.934 56.400 0.064 0.000 0.801 35 E CB -0.572 29.277 29.700 0.248 0.000 0.743 35 E HN -0.613 7.866 8.360 0.198 0.000 0.453 36 A N -1.266 121.622 122.820 0.113 0.000 2.067 36 A HA -0.110 4.435 4.320 0.374 0.000 0.217 36 A C 2.100 179.790 177.584 0.178 0.000 1.156 36 A CA 2.570 54.756 52.037 0.249 0.000 0.683 36 A CB -0.655 18.495 19.000 0.250 0.000 0.808 36 A HN -0.353 7.884 8.150 0.156 0.007 0.455 37 L N -1.963 119.323 121.223 0.106 0.000 2.131 37 L HA -0.219 4.146 4.340 0.041 0.000 0.206 37 L C 1.659 178.610 176.870 0.134 0.000 1.087 37 L CA 2.801 57.708 54.840 0.112 0.000 0.767 37 L CB 0.225 42.407 42.059 0.205 0.000 0.917 37 L HN -0.389 7.766 8.230 0.126 0.151 0.441 38 V N -2.260 117.671 119.914 0.029 0.000 2.379 38 V HA -0.273 4.094 4.120 0.122 -0.173 0.245 38 V C 1.490 177.506 176.094 -0.131 0.000 1.044 38 V CA 3.346 65.634 62.300 -0.020 0.000 1.036 38 V CB 0.058 31.805 31.823 -0.127 0.000 0.664 38 V HN -0.338 7.842 8.190 -0.016 0.000 0.453 39 Y N -0.694 119.329 120.300 -0.462 0.000 2.373 39 Y HA -0.280 4.013 4.550 -0.429 0.000 0.293 39 Y C 0.339 176.117 175.900 -0.204 0.000 1.129 39 Y CA 2.339 60.165 58.100 -0.456 0.000 1.226 39 Y CB -0.933 37.111 38.460 -0.694 0.000 1.000 39 Y HN -0.717 7.401 8.280 -0.270 0.000 0.549 40 A N 0.826 123.145 122.820 -0.835 0.000 1.902 40 A HA -0.351 3.224 4.320 -1.242 0.000 0.217 40 A C 1.186 178.419 177.584 -0.584 0.000 1.181 40 A CA 2.778 54.293 52.037 -0.870 0.000 0.623 40 A CB -1.181 17.453 19.000 -0.610 0.000 0.818 40 A HN -0.439 7.304 8.150 -0.468 0.127 0.443 41 W N -4.879 116.214 121.300 -0.346 0.000 2.476 41 W HA -0.321 4.168 4.660 -0.285 0.000 0.281 41 W C 1.708 178.008 176.519 -0.365 0.000 1.230 41 W CA 2.402 59.561 57.345 -0.309 0.000 1.287 41 W CB -0.019 29.292 29.460 -0.248 0.000 1.108 41 W HN -0.856 7.297 8.180 -0.046 0.000 0.567 42 M N 0.803 120.295 119.600 -0.180 0.000 2.067 42 M HA -0.419 3.854 4.480 -0.345 0.000 0.260 42 M C 1.370 177.362 176.300 -0.513 0.000 1.069 42 M CA 2.536 57.601 55.300 -0.392 0.000 1.117 42 M CB -0.324 32.014 32.600 -0.436 0.000 1.334 42 M HN -0.548 7.558 8.290 -0.158 0.089 0.407 43 R N -5.555 114.722 120.500 -0.371 0.000 2.341 43 R HA -0.281 3.993 4.340 -0.111 0.000 0.213 43 R C 1.453 177.663 176.300 -0.149 0.000 1.082 43 R CA 2.319 58.309 56.100 -0.184 0.000 1.017 43 R CB -0.787 29.461 30.300 -0.085 0.000 0.860 43 R HN -0.378 7.679 8.270 -0.355 0.000 0.473 44 R N -2.272 118.109 120.500 -0.199 0.000 2.156 44 R HA -0.064 4.200 4.340 -0.127 0.000 0.207 44 R C 1.710 177.946 176.300 -0.107 0.000 1.040 44 R CA 1.493 57.503 56.100 -0.150 0.000 1.013 44 R CB 0.366 30.553 30.300 -0.189 0.000 0.931 44 R HN -0.690 7.223 8.270 -0.244 0.212 0.465 45 L N -2.731 118.412 121.223 -0.134 0.000 2.201 45 L HA -0.142 4.260 4.340 -0.092 -0.117 0.212 45 L C -0.093 176.749 176.870 -0.046 0.000 1.105 45 L CA 2.172 56.949 54.840 -0.105 0.000 0.775 45 L CB 0.455 42.430 42.059 -0.140 0.000 0.913 45 L HN -0.521 7.501 8.230 -0.182 0.099 0.440 46 C N -3.673 115.620 119.300 -0.011 0.000 2.408 46 C HA 0.231 4.726 4.460 0.057 0.000 0.321 46 C C 0.064 175.110 174.990 0.092 0.000 1.245 46 C CA -2.195 56.880 59.018 0.096 0.000 1.523 46 C CB 2.747 30.673 27.740 0.310 0.000 2.178 46 C HN -0.710 7.452 8.230 -0.071 0.025 0.488 47 E N 6.762 126.998 120.200 0.059 0.000 2.216 47 E HA -0.197 4.172 4.350 0.032 0.000 0.192 47 E C -0.038 176.600 176.600 0.064 0.000 0.988 47 E CA 1.656 58.082 56.400 0.043 0.000 0.834 47 E CB -0.308 29.403 29.700 0.018 0.000 0.772 47 E HN 0.404 8.791 8.360 0.045 0.000 0.479 48 R N -2.406 118.141 120.500 0.079 0.000 3.130 48 R HA 0.174 4.545 4.340 0.052 0.000 0.348 48 R C -0.777 175.572 176.300 0.081 0.000 1.241 48 R CA -1.193 54.943 56.100 0.060 0.000 1.141 48 R CB -0.403 29.910 30.300 0.021 0.000 1.453 48 R HN -0.695 7.597 8.270 0.086 0.030 0.590 49 Y N 2.736 123.052 120.300 0.027 0.000 2.721 49 Y HA 0.095 4.675 4.550 0.050 0.000 0.328 49 Y C -1.189 174.754 175.900 0.072 0.000 1.003 49 Y CA -0.716 57.415 58.100 0.051 0.000 1.275 49 Y CB -0.195 38.300 38.460 0.058 0.000 1.097 49 Y HN -0.378 7.967 8.280 0.221 0.067 0.514 50 N N 6.980 125.734 118.700 0.090 0.000 2.062 50 N HA -0.173 4.650 4.740 0.139 0.000 0.191 50 N C -0.451 175.190 175.510 0.218 0.000 1.042 50 N CA 1.317 54.435 53.050 0.114 0.000 0.845 50 N CB 0.817 39.310 38.487 0.009 0.000 1.024 50 N HN 0.179 8.519 8.380 -0.065 0.000 0.424 51 G N -3.501 105.390 108.800 0.152 0.000 2.317 51 G HA2 0.071 4.399 3.960 0.613 0.000 0.293 51 G HA3 0.071 4.133 3.960 0.169 0.000 0.293 51 G C -2.692 172.246 174.900 0.063 0.000 1.287 51 G CA -0.474 44.786 45.100 0.266 0.000 0.850 51 G HN -0.414 7.855 8.290 -0.036 0.000 0.515 52 A N -2.768 120.027 122.820 -0.042 0.000 2.456 52 A HA 0.089 4.205 4.320 -0.340 0.000 0.294 52 A C -2.674 174.480 177.584 -0.718 0.000 1.057 52 A CA -0.213 51.672 52.037 -0.253 0.000 0.623 52 A CB 1.223 20.248 19.000 0.042 0.000 1.338 52 A HN -0.139 7.996 8.150 -0.025 0.000 0.464 53 Y N -0.440 119.587 120.300 -0.455 0.000 2.535 53 Y HA 0.066 4.038 4.550 -0.963 0.000 0.349 53 Y C -0.207 175.363 175.900 -0.551 0.000 0.992 53 Y CA -1.218 56.460 58.100 -0.704 0.000 1.248 53 Y CB -0.376 37.701 38.460 -0.639 0.000 1.124 53 Y HN 0.266 8.474 8.280 -0.171 -0.031 0.520 54 W N 5.205 126.542 121.300 0.063 0.000 1.839 54 W HA -0.042 4.918 4.660 0.213 -0.173 0.489 54 W C -0.479 176.128 176.519 0.147 0.000 0.789 54 W CA -1.624 55.819 57.345 0.163 0.000 1.900 54 W CB -2.399 27.203 29.460 0.237 0.000 1.773 54 W HN 0.393 7.813 8.180 -1.267 0.000 0.251 55 H N 1.303 120.531 119.070 0.262 0.000 3.073 55 H HA -0.261 4.194 4.556 -0.169 0.000 0.340 55 H C -0.293 175.139 175.328 0.175 0.000 1.054 55 H CA 1.290 57.353 56.048 0.025 0.000 1.372 55 H CB 0.542 30.243 29.762 -0.101 0.000 1.314 55 H HN -0.446 7.874 8.280 0.125 0.035 0.603 56 Y N 0.968 121.229 120.300 -0.065 0.000 2.336 56 Y HA 0.072 4.668 4.550 0.076 0.000 0.335 56 Y C -0.889 174.794 175.900 -0.361 0.000 1.046 56 Y CA -1.671 56.376 58.100 -0.088 0.000 1.198 56 Y CB -0.449 37.970 38.460 -0.070 0.000 1.182 56 Y HN 0.451 8.652 8.280 -0.131 0.000 0.502 57 Y N 1.759 122.039 120.300 -0.033 0.000 2.429 57 Y HA 0.720 5.401 4.550 -0.147 -0.218 0.342 57 Y C -0.668 175.229 175.900 -0.005 0.000 1.004 57 Y CA -2.131 55.884 58.100 -0.143 0.000 1.075 57 Y CB 4.190 42.408 38.460 -0.403 0.000 1.214 57 Y HN 0.322 8.730 8.280 0.214 0.000 0.455 58 A N 2.248 125.117 122.820 0.082 0.000 2.292 58 A HA 0.391 4.836 4.320 0.207 0.000 0.319 58 A C -2.117 175.535 177.584 0.114 0.000 1.206 58 A CA -1.600 50.502 52.037 0.109 0.000 0.835 58 A CB 1.871 20.879 19.000 0.012 0.000 1.164 58 A HN 0.932 8.974 8.150 0.021 0.120 0.505 59 L N 1.478 122.780 121.223 0.131 0.000 2.334 59 L HA 0.278 4.569 4.340 -0.083 0.000 0.276 59 L C 1.223 178.101 176.870 0.013 0.000 1.014 59 L CA -0.915 53.935 54.840 0.018 0.000 0.815 59 L CB 2.733 44.810 42.059 0.030 0.000 1.268 59 L HN -0.255 8.094 8.230 0.198 0.000 0.428 60 S N 2.475 118.145 115.700 -0.050 0.000 2.522 60 S HA -0.160 4.313 4.470 0.005 0.000 0.227 60 S C -0.161 174.378 174.600 -0.101 0.000 0.986 60 S CA 2.189 60.367 58.200 -0.037 0.000 0.929 60 S CB 0.272 63.453 63.200 -0.031 0.000 0.769 60 S HN 0.667 8.915 8.310 -0.104 0.000 0.529 61 D N -2.627 117.676 120.400 -0.160 0.000 2.264 61 D HA -0.116 4.379 4.640 -0.243 0.000 0.208 61 D C 0.614 176.408 176.300 -0.843 0.000 0.966 61 D CA 0.006 53.790 54.000 -0.361 0.000 0.864 61 D CB -0.407 40.283 40.800 -0.182 0.000 0.933 61 D HN -0.298 7.946 8.370 -0.117 0.056 0.499 62 G N -2.580 105.942 108.800 -0.462 0.000 2.227 62 G HA2 -0.186 3.701 3.960 -0.121 0.000 0.168 62 G HA3 -0.186 3.391 3.960 -0.639 0.000 0.168 62 G C -0.825 174.055 174.900 -0.035 0.000 1.006 62 G CA -0.237 44.650 45.100 -0.355 0.000 0.684 62 G HN -0.523 7.605 8.290 -0.205 0.038 0.489 63 G N -2.039 106.815 108.800 0.090 0.000 3.264 63 G HA2 0.436 4.731 3.960 0.557 0.000 0.168 63 G HA3 0.436 4.614 3.960 0.363 0.000 0.168 63 G C -2.921 172.292 174.900 0.522 0.000 1.145 63 G CA -1.992 43.348 45.100 0.400 0.000 0.855 63 G HN -0.158 8.369 8.290 -0.042 -0.263 0.629 64 F N -4.746 115.326 119.950 0.204 0.000 2.793 64 F HA 0.192 4.822 4.527 0.171 0.000 0.316 64 F C -2.962 172.959 175.800 0.203 0.000 1.147 64 F CA -0.963 57.134 58.000 0.161 0.000 0.930 64 F CB 2.641 41.683 39.000 0.071 0.000 1.277 64 F HN -0.270 8.088 8.300 0.095 0.000 0.443 65 Y N -3.014 117.348 120.300 0.103 0.000 2.581 65 Y HA 0.420 4.813 4.550 -0.262 0.000 0.345 65 Y C -2.623 173.444 175.900 0.279 0.000 1.036 65 Y CA -2.188 55.918 58.100 0.011 0.000 1.042 65 Y CB 3.438 41.921 38.460 0.038 0.000 1.289 65 Y HN -0.325 8.193 8.280 0.398 0.000 0.471 66 M N 0.214 119.863 119.600 0.082 0.000 2.456 66 M HA 0.842 5.641 4.480 0.191 -0.204 0.324 66 M C -1.734 174.756 176.300 0.316 0.000 1.124 66 M CA -1.262 54.153 55.300 0.191 0.000 0.959 66 M CB 4.277 37.067 32.600 0.316 0.000 1.692 66 M HN 0.292 8.709 8.290 0.211 0.000 0.444 67 A N 1.730 124.801 122.820 0.417 0.000 2.359 67 A HA 0.741 5.340 4.320 0.465 0.000 0.303 67 A C -3.439 174.478 177.584 0.555 0.000 1.066 67 A CA -3.007 49.328 52.037 0.497 0.000 0.730 67 A CB 2.194 21.488 19.000 0.491 0.000 1.211 67 A HN 0.402 8.841 8.150 0.482 0.000 0.439 68 P HA -0.102 4.714 4.420 0.512 -0.089 0.270 68 P C -1.672 175.868 177.300 0.399 0.000 1.227 68 P CA -0.565 62.853 63.100 0.530 0.000 0.788 68 P CB 0.729 32.797 31.700 0.613 0.000 0.926 69 D N 0.190 120.757 120.400 0.278 0.000 2.499 69 D HA 0.061 4.924 4.640 0.372 0.000 0.225 69 D C -1.337 175.069 176.300 0.176 0.000 1.124 69 D CA -0.374 53.805 54.000 0.297 0.000 0.938 69 D CB -0.385 40.627 40.800 0.354 0.000 1.014 69 D HN 0.178 8.698 8.370 0.161 -0.054 0.517 70 L N 4.763 126.082 121.223 0.160 0.000 2.491 70 L HA 0.233 4.607 4.340 0.056 0.000 0.267 70 L C -1.630 175.287 176.870 0.080 0.000 0.971 70 L CA -0.738 54.153 54.840 0.084 0.000 0.857 70 L CB 3.276 45.361 42.059 0.042 0.000 1.226 70 L HN -0.622 7.728 8.230 0.200 0.000 0.408 71 A N 3.851 126.705 122.820 0.057 0.000 2.279 71 A HA 0.248 4.604 4.320 0.061 0.000 0.306 71 A C 0.329 177.931 177.584 0.030 0.000 1.300 71 A CA 0.045 52.111 52.037 0.049 0.000 0.925 71 A CB -0.130 18.896 19.000 0.044 0.000 1.152 71 A HN 0.318 8.498 8.150 0.048 0.000 0.544 72 G N 2.301 111.121 108.800 0.032 0.000 2.302 72 G HA2 -0.168 3.805 3.960 0.020 0.000 0.264 72 G HA3 -0.168 3.800 3.960 0.012 0.000 0.264 72 G C -2.576 172.338 174.900 0.024 0.000 1.335 72 G CA -0.293 44.820 45.100 0.021 0.000 0.982 72 G HN -0.092 8.223 8.290 0.043 0.000 0.473 73 R N 0.854 121.362 120.500 0.014 0.000 2.230 73 R HA 0.099 4.453 4.340 0.023 0.000 0.337 73 R C -0.741 175.567 176.300 0.013 0.000 1.063 73 R CA -0.409 55.700 56.100 0.015 0.000 0.935 73 R CB 0.138 30.442 30.300 0.006 0.000 1.121 73 R HN 0.051 8.325 8.270 0.008 0.000 0.486 74 L N 5.762 127.005 121.223 0.032 0.000 2.295 74 L HA 0.148 4.498 4.340 0.016 0.000 0.288 74 L C -0.957 175.944 176.870 0.052 0.000 1.079 74 L CA -0.957 53.912 54.840 0.048 0.000 0.830 74 L CB -0.017 42.106 42.059 0.108 0.000 1.200 74 L HN 0.326 8.582 8.230 0.043 0.000 0.438 75 E N 6.674 126.892 120.200 0.029 0.000 1.833 75 E HA -0.160 4.178 4.350 -0.021 0.000 0.258 75 E C -1.498 175.122 176.600 0.033 0.000 1.257 75 E CA 0.091 56.495 56.400 0.007 0.000 1.003 75 E CB -0.231 29.465 29.700 -0.006 0.000 1.068 75 E HN 0.347 8.717 8.360 0.017 0.000 0.422 76 I N 5.268 125.849 120.570 0.017 0.000 2.330 76 I HA 0.092 4.296 4.170 0.057 0.000 0.286 76 I C -1.166 174.915 176.117 -0.060 0.000 1.025 76 I CA -1.919 59.394 61.300 0.020 0.000 1.197 76 I CB 0.222 38.253 38.000 0.053 0.000 1.358 76 I HN -0.214 7.982 8.210 -0.006 0.010 0.467 77 E N 7.045 127.210 120.200 -0.059 0.000 2.014 77 E HA 0.318 4.722 4.350 -0.150 -0.143 0.275 77 E C -0.309 176.255 176.600 -0.059 0.000 0.997 77 E CA -2.343 54.004 56.400 -0.089 0.000 0.804 77 E CB -0.327 29.329 29.700 -0.073 0.000 1.090 77 E HN 0.293 8.636 8.360 -0.028 0.000 0.401 78 V N 1.555 121.445 119.914 -0.040 0.000 2.446 78 V HA 0.036 4.104 4.120 -0.085 0.000 0.276 78 V C -0.643 175.448 176.094 -0.004 0.000 1.030 78 V CA -0.441 61.840 62.300 -0.031 0.000 1.033 78 V CB 0.217 32.056 31.823 0.026 0.000 0.993 78 V HN -0.577 7.588 8.190 -0.042 0.000 0.477 79 N N 8.114 126.802 118.700 -0.020 0.000 2.270 79 N HA -0.246 4.503 4.740 0.015 0.000 0.181 79 N C 1.563 177.104 175.510 0.052 0.000 1.016 79 N CA 2.353 55.412 53.050 0.015 0.000 0.870 79 N CB -0.404 38.091 38.487 0.015 0.000 0.979 79 N HN 0.417 8.767 8.380 -0.050 0.000 0.431 80 G N -1.243 107.591 108.800 0.057 0.000 2.503 80 G HA2 -0.203 3.866 3.960 0.182 0.000 0.221 80 G HA3 -0.203 3.894 3.960 0.230 0.000 0.221 80 G C -0.398 174.578 174.900 0.128 0.000 1.131 80 G CA 1.522 46.712 45.100 0.151 0.000 0.756 80 G HN 0.266 8.526 8.290 -0.018 0.020 0.572 81 N N -1.202 117.559 118.700 0.102 0.000 2.142 81 N HA -0.021 4.760 4.740 0.067 0.000 0.233 81 N C -0.012 175.551 175.510 0.089 0.000 1.335 81 N CA -0.693 52.406 53.050 0.082 0.000 0.837 81 N CB 1.038 39.560 38.487 0.059 0.000 1.238 81 N HN -0.833 7.583 8.380 0.095 0.022 0.501 82 G N -0.766 108.082 108.800 0.079 0.000 2.258 82 G HA2 -0.442 3.577 3.960 0.034 0.000 0.274 82 G HA3 -0.442 3.549 3.960 0.051 0.000 0.274 82 G C -0.789 174.169 174.900 0.096 0.000 1.021 82 G CA 1.021 46.158 45.100 0.062 0.000 0.798 82 G HN -0.184 8.012 8.290 0.069 0.135 0.507 83 F N 1.734 121.665 119.950 -0.033 0.000 2.439 83 F HA -0.030 4.474 4.527 -0.039 0.000 0.356 83 F C -1.688 174.091 175.800 -0.034 0.000 1.161 83 F CA -1.663 56.312 58.000 -0.042 0.000 1.151 83 F CB 0.634 39.594 39.000 -0.066 0.000 1.222 83 F HN -0.867 7.561 8.300 0.217 0.003 0.558 84 R N 8.351 128.550 120.500 -0.501 0.000 2.210 84 R HA 0.020 4.125 4.340 -0.392 0.000 0.338 84 R C -0.820 175.013 176.300 -0.778 0.000 1.062 84 R CA -0.241 55.563 56.100 -0.494 0.000 0.902 84 R CB 0.351 30.509 30.300 -0.237 0.000 1.050 84 R HN 0.094 8.197 8.270 -0.278 0.000 0.461 85 G N 6.077 114.441 108.800 -0.728 0.000 2.733 85 G HA2 0.026 3.766 3.960 -0.366 0.000 0.297 85 G HA3 0.026 3.508 3.960 -0.797 0.000 0.297 85 G C -2.575 172.183 174.900 -0.237 0.000 1.452 85 G CA 0.098 44.870 45.100 -0.547 0.000 0.940 85 G HN -0.359 7.605 8.290 -0.544 0.000 0.547 86 E N 3.656 123.788 120.200 -0.113 0.000 2.223 86 E HA 0.136 4.665 4.350 -0.030 -0.197 0.282 86 E C -0.697 175.908 176.600 0.009 0.000 1.046 86 E CA -0.061 56.317 56.400 -0.036 0.000 0.857 86 E CB 0.920 30.607 29.700 -0.021 0.000 1.055 86 E HN 0.223 8.517 8.360 -0.109 0.000 0.409 87 L N 4.580 125.824 121.223 0.036 0.000 2.279 87 L HA 0.452 4.823 4.340 0.051 0.000 0.262 87 L C -1.013 175.894 176.870 0.062 0.000 1.019 87 L CA -2.260 52.613 54.840 0.055 0.000 0.823 87 L CB 4.662 46.763 42.059 0.070 0.000 1.358 87 L HN 0.226 8.479 8.230 0.039 0.000 0.432 88 S N -0.904 114.828 115.700 0.055 0.000 2.652 88 S HA 0.299 4.810 4.470 0.069 0.000 0.270 88 S C 1.258 175.919 174.600 0.101 0.000 1.243 88 S CA -1.609 56.631 58.200 0.067 0.000 0.999 88 S CB 1.452 64.682 63.200 0.051 0.000 0.973 88 S HN -0.052 8.282 8.310 0.039 0.000 0.544 89 A N 3.484 126.384 122.820 0.133 0.000 2.024 89 A HA -0.314 4.148 4.320 0.236 0.000 0.220 89 A C 1.051 178.758 177.584 0.205 0.000 1.164 89 A CA 3.066 55.224 52.037 0.200 0.000 0.643 89 A CB -0.391 18.740 19.000 0.219 0.000 0.806 89 A HN 0.510 8.730 8.150 0.116 0.000 0.451 90 D N -1.325 119.160 120.400 0.141 0.000 2.146 90 D HA -0.269 4.495 4.640 0.207 0.000 0.209 90 D C 1.288 177.571 176.300 -0.029 0.000 0.973 90 D CA 3.379 57.441 54.000 0.104 0.000 0.860 90 D CB -0.058 40.778 40.800 0.060 0.000 1.015 90 D HN -0.614 7.789 8.370 0.115 0.036 0.465 91 A N -1.372 121.389 122.820 -0.099 0.000 2.125 91 A HA -0.145 3.953 4.320 -0.370 0.000 0.219 91 A C 0.737 178.279 177.584 -0.070 0.000 1.156 91 A CA 2.218 54.149 52.037 -0.177 0.000 0.671 91 A CB -0.602 18.326 19.000 -0.120 0.000 0.794 91 A HN 0.002 8.123 8.150 -0.048 0.000 0.459 92 A N -4.610 118.224 122.820 0.024 0.000 2.014 92 A HA 0.106 4.449 4.320 0.039 0.000 0.210 92 A C 1.963 179.596 177.584 0.081 0.000 1.188 92 A CA 1.645 53.720 52.037 0.064 0.000 0.731 92 A CB -0.011 19.061 19.000 0.121 0.000 0.858 92 A HN 0.070 8.196 8.150 0.054 0.056 0.464 93 G N -1.004 107.884 108.800 0.146 0.000 2.470 93 G HA2 -0.254 3.828 3.960 0.203 0.000 0.220 93 G HA3 -0.254 3.953 3.960 0.328 -0.050 0.220 93 G C 1.119 176.125 174.900 0.177 0.000 1.121 93 G CA 1.964 47.197 45.100 0.222 0.000 0.766 93 G HN -0.397 7.798 8.290 0.155 0.187 0.553 94 I N 0.601 121.191 120.570 0.034 0.000 2.202 94 I HA -0.334 3.768 4.170 -0.114 0.000 0.242 94 I C 1.672 177.757 176.117 -0.052 0.000 1.091 94 I CA 1.685 62.925 61.300 -0.100 0.000 1.368 94 I CB -1.323 36.526 38.000 -0.252 0.000 1.058 94 I HN -0.613 7.547 8.210 -0.005 0.047 0.410 95 V N 0.052 119.961 119.914 -0.009 0.000 2.667 95 V HA -0.393 3.774 4.120 0.078 0.000 0.252 95 V C 1.607 177.755 176.094 0.091 0.000 1.065 95 V CA 3.889 66.228 62.300 0.065 0.000 1.083 95 V CB -1.139 30.720 31.823 0.060 0.000 0.692 95 V HN -0.633 7.549 8.190 -0.012 0.000 0.468 96 A N -0.387 122.452 122.820 0.032 0.000 1.872 96 A HA -0.238 4.079 4.320 -0.006 0.000 0.214 96 A C 1.851 179.455 177.584 0.033 0.000 1.187 96 A CA 3.322 55.369 52.037 0.017 0.000 0.614 96 A CB -0.609 18.390 19.000 -0.001 0.000 0.826 96 A HN -0.426 7.619 8.150 0.038 0.128 0.442 97 T N 0.286 114.858 114.554 0.029 0.000 2.857 97 T HA -0.261 4.075 4.350 -0.024 0.000 0.266 97 T C 1.767 176.428 174.700 -0.065 0.000 1.048 97 T CA 3.536 65.628 62.100 -0.014 0.000 1.139 97 T CB 0.038 68.916 68.868 0.016 0.000 0.874 97 T HN -0.557 7.720 8.240 0.061 0.000 0.455 98 L N 0.486 121.640 121.223 -0.115 0.000 1.989 98 L HA -0.488 3.619 4.340 -0.388 0.000 0.211 98 L C 1.594 178.357 176.870 -0.179 0.000 1.071 98 L CA 3.475 58.138 54.840 -0.297 0.000 0.749 98 L CB -0.270 41.523 42.059 -0.444 0.000 0.890 98 L HN -0.354 7.830 8.230 -0.076 0.000 0.431 99 F N -3.140 116.606 119.950 -0.339 0.000 2.202 99 F HA -0.420 3.819 4.527 -0.479 0.000 0.301 99 F C 1.784 177.268 175.800 -0.527 0.000 1.082 99 F CA 3.495 61.106 58.000 -0.649 0.000 1.313 99 F CB -0.455 37.782 39.000 -1.271 0.000 1.024 99 F HN -0.720 7.637 8.300 0.095 0.000 0.495 100 A N -0.775 122.022 122.820 -0.039 0.000 1.898 100 A HA -0.326 4.243 4.320 0.414 0.000 0.216 100 A C 1.540 179.244 177.584 0.200 0.000 1.181 100 A CA 2.827 54.985 52.037 0.201 0.000 0.620 100 A CB -0.756 18.358 19.000 0.189 0.000 0.819 100 A HN -0.647 7.368 8.150 -0.021 0.123 0.442 101 L N -2.705 118.616 121.223 0.164 0.000 2.042 101 L HA -0.432 4.096 4.340 0.313 0.000 0.210 101 L C 2.465 179.448 176.870 0.188 0.000 1.076 101 L CA 2.686 57.675 54.840 0.248 0.000 0.749 101 L CB -0.507 41.726 42.059 0.291 0.000 0.893 101 L HN -0.377 7.822 8.230 0.089 0.084 0.432 102 G N -5.326 103.547 108.800 0.121 0.000 2.509 102 G HA2 -0.320 3.556 3.960 -0.141 0.000 0.218 102 G HA3 -0.320 3.529 3.960 -0.186 0.000 0.218 102 G C 0.580 175.487 174.900 0.013 0.000 1.124 102 G CA 1.291 46.352 45.100 -0.065 0.000 0.776 102 G HN -0.374 8.012 8.290 0.158 0.000 0.547 103 Q N 1.222 121.098 119.800 0.128 0.000 2.134 103 Q HA -0.127 4.323 4.340 0.184 0.000 0.195 103 Q C 1.973 178.064 176.000 0.152 0.000 0.958 103 Q CA 2.100 58.029 55.803 0.209 0.000 0.840 103 Q CB 0.059 29.044 28.738 0.412 0.000 0.918 103 Q HN -0.647 7.540 8.270 0.151 0.174 0.467 104 L N -0.923 120.396 121.223 0.160 0.000 2.083 104 L HA -0.373 4.033 4.340 0.111 0.000 0.209 104 L C 2.012 178.921 176.870 0.064 0.000 1.083 104 L CA 2.816 57.727 54.840 0.118 0.000 0.752 104 L CB -0.231 41.913 42.059 0.143 0.000 0.899 104 L HN -0.267 8.081 8.230 0.196 0.000 0.433 105 A N -1.958 120.895 122.820 0.055 0.000 1.933 105 A HA -0.298 4.028 4.320 0.010 0.000 0.218 105 A C 0.330 177.919 177.584 0.008 0.000 1.175 105 A CA 2.755 54.802 52.037 0.017 0.000 0.628 105 A CB -0.452 18.546 19.000 -0.004 0.000 0.814 105 A HN -0.608 7.574 8.150 0.075 0.013 0.444 106 A N -5.087 117.744 122.820 0.019 0.000 2.238 106 A HA -0.061 4.261 4.320 0.003 0.000 0.210 106 A C 1.122 178.724 177.584 0.031 0.000 1.179 106 A CA 1.139 53.186 52.037 0.017 0.000 0.827 106 A CB 0.004 19.013 19.000 0.016 0.000 0.856 106 A HN -0.533 7.533 8.150 0.032 0.103 0.488 107 E N -0.315 119.912 120.200 0.045 0.000 2.170 107 E HA -0.143 4.234 4.350 0.045 0.000 0.191 107 E C 1.369 177.986 176.600 0.029 0.000 0.981 107 E CA 1.651 58.078 56.400 0.046 0.000 0.830 107 E CB 0.494 30.233 29.700 0.065 0.000 0.775 107 E HN -0.337 7.876 8.360 0.052 0.178 0.470 108 I N -7.131 113.452 120.570 0.021 0.000 3.749 108 I HA 0.224 4.401 4.170 0.012 0.000 0.314 108 I C -1.095 175.025 176.117 0.005 0.000 1.278 108 I CA -1.268 60.038 61.300 0.010 0.000 1.158 108 I CB -0.997 37.004 38.000 0.001 0.000 1.018 108 I HN -0.658 7.566 8.210 0.023 0.000 0.435 109 A N 0.294 123.118 122.820 0.007 0.000 6.507 109 A HA -0.369 3.953 4.320 0.004 0.000 0.242 109 A C -1.509 176.073 177.584 -0.003 0.000 2.201 109 A CA 0.818 52.856 52.037 0.003 0.000 0.699 109 A CB -0.667 18.334 19.000 0.002 0.000 0.971 109 A HN -0.617 7.428 8.150 0.013 0.112 0.369 110 D N 0.337 120.733 120.400 -0.006 0.000 2.367 110 D HA -0.101 4.532 4.640 -0.012 0.000 0.255 110 D C -0.634 175.660 176.300 -0.010 0.000 1.300 110 D CA 0.205 54.199 54.000 -0.010 0.000 0.959 110 D CB -0.972 39.822 40.800 -0.010 0.000 1.064 110 D HN 0.013 8.381 8.370 -0.004 0.000 0.509 111 T N 0.128 114.675 114.554 -0.012 0.000 2.865 111 T HA 0.245 4.588 4.350 -0.011 0.000 0.294 111 T C 0.355 175.046 174.700 -0.015 0.000 1.119 111 T CA -2.086 60.007 62.100 -0.012 0.000 1.007 111 T CB 2.571 71.433 68.868 -0.011 0.000 1.225 111 T HN -0.573 7.659 8.240 -0.013 0.000 0.515 112 D N 2.454 122.845 120.400 -0.015 0.000 2.263 112 D HA -0.186 4.443 4.640 -0.018 0.000 0.208 112 D C 0.802 177.091 176.300 -0.018 0.000 0.971 112 D CA 3.169 57.159 54.000 -0.016 0.000 0.867 112 D CB -0.334 40.458 40.800 -0.015 0.000 0.929 112 D HN 0.475 8.837 8.370 -0.014 0.000 0.492 113 A N -2.087 120.722 122.820 -0.019 0.000 2.178 113 A HA 0.168 4.475 4.320 -0.022 0.000 0.211 113 A C 0.420 177.990 177.584 -0.022 0.000 1.157 113 A CA 0.927 52.950 52.037 -0.023 0.000 0.780 113 A CB -0.474 18.507 19.000 -0.031 0.000 0.828 113 A HN -0.017 8.079 8.150 -0.018 0.042 0.476 114 A N -3.958 118.851 122.820 -0.019 0.000 2.209 114 A HA -0.126 4.186 4.320 -0.013 0.000 0.212 114 A C -0.246 177.327 177.584 -0.019 0.000 1.158 114 A CA 1.827 53.854 52.037 -0.017 0.000 0.742 114 A CB -0.098 18.892 19.000 -0.016 0.000 0.790 114 A HN -0.493 7.458 8.150 -0.018 0.188 0.472 115 D N -3.462 116.925 120.400 -0.021 0.000 2.479 115 D HA 0.070 4.691 4.640 -0.032 0.000 0.216 115 D C 0.812 177.099 176.300 -0.020 0.000 1.110 115 D CA 0.894 54.877 54.000 -0.029 0.000 0.841 115 D CB 0.883 41.660 40.800 -0.038 0.000 1.040 115 D HN -0.740 7.541 8.370 -0.020 0.076 0.505 116 A N -0.145 122.671 122.820 -0.007 0.000 1.874 116 A HA -0.106 4.220 4.320 0.010 0.000 0.214 116 A C 1.823 179.434 177.584 0.045 0.000 1.189 116 A CA 2.575 54.619 52.037 0.011 0.000 0.615 116 A CB 0.026 19.028 19.000 0.004 0.000 0.830 116 A HN -0.283 7.735 8.150 -0.012 0.125 0.443 117 L N -4.290 116.955 121.223 0.036 0.000 2.362 117 L HA -0.182 4.233 4.340 0.125 0.000 0.219 117 L C 1.008 177.961 176.870 0.139 0.000 1.134 117 L CA 2.151 57.043 54.840 0.086 0.000 0.807 117 L CB -1.490 40.578 42.059 0.015 0.000 0.927 117 L HN -0.817 7.418 8.230 0.007 0.000 0.447 118 I N -1.165 119.455 120.570 0.083 0.000 2.361 118 I HA -0.515 3.731 4.170 0.125 0.000 0.251 118 I C 1.418 177.621 176.117 0.143 0.000 1.133 118 I CA 1.920 63.280 61.300 0.100 0.000 1.413 118 I CB -1.209 36.804 38.000 0.022 0.000 1.073 118 I HN -0.154 7.924 8.210 0.043 0.158 0.424 119 D N -0.275 120.147 120.400 0.037 0.000 2.116 119 D HA -0.361 4.065 4.640 -0.358 0.000 0.193 119 D C 2.071 178.348 176.300 -0.040 0.000 0.998 119 D CA 4.509 58.423 54.000 -0.143 0.000 0.836 119 D CB -0.253 40.542 40.800 -0.008 0.000 0.951 119 D HN -0.440 7.829 8.370 0.043 0.127 0.449 120 R N -1.887 118.786 120.500 0.289 0.000 2.105 120 R HA -0.309 4.422 4.340 0.653 0.000 0.239 120 R C 2.008 178.465 176.300 0.261 0.000 1.135 120 R CA 2.910 59.247 56.100 0.395 0.000 0.967 120 R CB -0.622 29.876 30.300 0.330 0.000 0.861 120 R HN -0.511 7.922 8.270 0.273 0.000 0.442 121 Y N 0.635 120.988 120.300 0.088 0.000 2.114 121 Y HA -0.460 4.076 4.550 -0.024 0.000 0.284 121 Y C 1.547 177.416 175.900 -0.053 0.000 1.143 121 Y CA 4.005 62.099 58.100 -0.011 0.000 1.135 121 Y CB -0.340 38.082 38.460 -0.064 0.000 0.980 121 Y HN -0.735 7.635 8.280 0.328 0.107 0.499 122 H N -1.985 117.174 119.070 0.148 0.000 2.423 122 H HA -0.333 4.301 4.556 0.129 0.000 0.297 122 H C 2.745 178.069 175.328 -0.007 0.000 1.075 122 H CA 4.258 60.315 56.048 0.014 0.000 1.342 122 H CB 0.164 29.831 29.762 -0.159 0.000 1.395 122 H HN -0.555 7.975 8.280 0.416 0.000 0.530 123 F N -0.635 119.434 119.950 0.198 0.000 2.084 123 F HA -0.277 4.330 4.527 0.133 0.000 0.296 123 F C 2.112 177.968 175.800 0.092 0.000 1.111 123 F CA 2.870 60.949 58.000 0.132 0.000 1.224 123 F CB -0.534 38.545 39.000 0.131 0.000 0.991 123 F HN 0.081 8.313 8.300 0.063 0.106 0.471 124 L N -0.282 121.084 121.223 0.238 0.000 2.056 124 L HA -0.272 4.188 4.340 0.199 0.000 0.207 124 L C 1.529 178.428 176.870 0.047 0.000 1.078 124 L CA 2.409 57.322 54.840 0.123 0.000 0.749 124 L CB -0.072 41.990 42.059 0.004 0.000 0.901 124 L HN 0.082 8.451 8.230 0.233 0.000 0.433 125 R N -1.169 119.282 120.500 -0.083 0.000 2.133 125 R HA -0.433 3.792 4.340 -0.192 0.000 0.247 125 R C 2.354 178.646 176.300 -0.014 0.000 1.151 125 R CA 3.449 59.473 56.100 -0.127 0.000 0.971 125 R CB -0.305 29.891 30.300 -0.173 0.000 0.866 125 R HN 0.142 8.337 8.270 -0.124 0.000 0.447 126 G N -4.266 104.577 108.800 0.072 0.000 2.421 126 G HA2 -0.155 3.830 3.960 0.041 0.000 0.217 126 G HA3 -0.155 3.884 3.960 0.132 0.000 0.217 126 G C 1.407 176.379 174.900 0.119 0.000 1.143 126 G CA 0.970 46.125 45.100 0.092 0.000 0.784 126 G HN -0.517 7.820 8.290 0.109 0.018 0.541 127 F N 4.645 124.594 119.950 -0.002 0.000 2.234 127 F HA -0.245 4.264 4.527 -0.030 0.000 0.299 127 F C 1.194 176.986 175.800 -0.013 0.000 1.087 127 F CA 0.821 58.806 58.000 -0.025 0.000 1.340 127 F CB 0.026 39.009 39.000 -0.028 0.000 1.031 127 F HN -0.390 7.959 8.300 0.276 0.116 0.500 128 A N -1.509 121.233 122.820 -0.131 0.000 2.070 128 A HA -0.323 3.891 4.320 -0.176 0.000 0.220 128 A C 0.209 177.710 177.584 -0.138 0.000 1.159 128 A CA 2.350 54.288 52.037 -0.166 0.000 0.656 128 A CB -0.940 17.989 19.000 -0.119 0.000 0.800 128 A HN -0.133 7.994 8.150 -0.003 0.021 0.453 129 A N -3.991 118.756 122.820 -0.123 0.000 2.016 129 A HA -0.140 4.119 4.320 -0.101 0.000 0.217 129 A C 1.097 178.599 177.584 -0.136 0.000 1.162 129 A CA 1.508 53.478 52.037 -0.111 0.000 0.662 129 A CB -0.279 18.666 19.000 -0.093 0.000 0.812 129 A HN -0.652 7.286 8.150 -0.092 0.156 0.450 130 G N -3.198 105.472 108.800 -0.217 0.000 2.813 130 G HA2 -0.086 3.788 3.960 -0.143 0.000 0.209 130 G HA3 -0.086 3.867 3.960 -0.250 -0.143 0.209 130 G C 0.035 174.732 174.900 -0.339 0.000 1.150 130 G CA -0.174 44.779 45.100 -0.244 0.000 0.785 130 G HN -0.448 7.533 8.290 -0.260 0.153 0.535 131 H N 1.671 120.534 119.070 -0.343 0.000 2.562 131 H HA 0.203 4.596 4.556 -0.272 0.000 0.352 131 H C -0.969 174.268 175.328 -0.151 0.000 1.125 131 H CA -1.481 54.395 56.048 -0.286 0.000 1.379 131 H CB 0.745 30.296 29.762 -0.350 0.000 1.464 131 H HN -0.659 7.287 8.280 -0.260 0.178 0.563 132 P HA -0.026 4.395 4.420 0.003 0.000 0.222 132 P C 0.048 177.364 177.300 0.026 0.000 1.147 132 P CA 1.624 64.738 63.100 0.023 0.000 0.790 132 P CB 0.339 32.058 31.700 0.033 0.000 0.780 133 E N -3.703 116.514 120.200 0.029 0.000 2.451 133 E HA 0.212 4.578 4.350 0.027 0.000 0.194 133 E C 0.330 176.937 176.600 0.011 0.000 1.027 133 E CA -1.042 55.366 56.400 0.014 0.000 0.914 133 E CB -0.404 29.292 29.700 -0.008 0.000 1.054 133 E HN 0.113 8.455 8.360 0.048 0.047 0.461 134 A N 0.643 123.476 122.820 0.022 0.000 1.915 134 A HA -0.383 4.060 4.320 0.011 -0.117 0.220 134 A C 1.122 178.805 177.584 0.165 0.000 1.198 134 A CA 3.586 55.647 52.037 0.039 0.000 0.647 134 A CB -0.321 18.673 19.000 -0.009 0.000 0.825 134 A HN -0.129 7.836 8.150 0.022 0.198 0.456 135 A N -2.248 120.664 122.820 0.155 0.000 1.903 135 A HA -0.334 4.366 4.320 0.633 0.000 0.219 135 A C 2.003 179.553 177.584 -0.056 0.000 1.191 135 A CA 2.824 55.009 52.037 0.246 0.000 0.638 135 A CB -0.877 18.192 19.000 0.115 0.000 0.823 135 A HN 0.274 8.470 8.150 0.082 0.003 0.451 136 A N -1.972 120.793 122.820 -0.093 0.000 1.929 136 A HA -0.210 3.771 4.320 -0.566 0.000 0.216 136 A C 2.240 179.698 177.584 -0.210 0.000 1.176 136 A CA 2.503 54.414 52.037 -0.211 0.000 0.628 136 A CB -0.559 18.492 19.000 0.086 0.000 0.816 136 A HN -0.345 7.715 8.150 -0.004 0.087 0.444 137 I N -0.814 119.702 120.570 -0.090 0.000 2.163 137 I HA -0.519 3.616 4.170 -0.059 0.000 0.240 137 I C 1.976 178.040 176.117 -0.089 0.000 1.081 137 I CA 4.305 65.559 61.300 -0.076 0.000 1.353 137 I CB 0.173 38.122 38.000 -0.085 0.000 1.054 137 I HN -0.214 7.901 8.210 -0.041 0.070 0.407 138 Y N -1.492 118.725 120.300 -0.138 0.000 2.224 138 Y HA -0.428 4.048 4.550 -0.122 0.000 0.289 138 Y C 1.378 177.196 175.900 -0.137 0.000 1.146 138 Y CA 2.798 60.821 58.100 -0.129 0.000 1.182 138 Y CB -0.695 37.694 38.460 -0.119 0.000 0.983 138 Y HN 0.243 8.624 8.280 0.168 0.000 0.524 139 R N -1.755 118.036 120.500 -1.181 0.000 2.148 139 R HA -0.302 3.480 4.340 -0.930 0.000 0.223 139 R C 0.970 176.977 176.300 -0.489 0.000 1.088 139 R CA 2.173 57.659 56.100 -1.024 0.000 0.985 139 R CB -0.914 28.651 30.300 -1.225 0.000 0.880 139 R HN -0.658 6.880 8.270 -1.198 0.014 0.451 140 A N -1.442 121.180 122.820 -0.330 0.000 1.969 140 A HA -0.146 4.213 4.320 0.066 0.000 0.218 140 A C 1.078 178.730 177.584 0.114 0.000 1.169 140 A CA 2.442 54.467 52.037 -0.020 0.000 0.635 140 A CB 0.728 19.767 19.000 0.066 0.000 0.810 140 A HN -0.381 7.407 8.150 -0.394 0.126 0.445 141 I N -9.803 110.802 120.570 0.058 0.000 3.603 141 I HA 0.002 4.434 4.170 0.437 0.000 0.297 141 I C -0.070 176.020 176.117 -0.045 0.000 1.269 141 I CA 0.130 61.480 61.300 0.084 0.000 1.361 141 I CB 0.621 38.571 38.000 -0.083 0.000 1.063 141 I HN -0.759 7.309 8.210 -0.056 0.109 0.448 142 D N 0.000 120.364 120.400 -0.059 0.000 6.856 142 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 142 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 142 D CB 0.000 40.737 40.800 -0.105 0.000 0.688 142 D HN 0.000 8.140 8.370 -0.111 0.163 0.683