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 2fe0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGCGASSENS SVTYVNGRPT FVGEEVTKGF EKDNGLLFRI VNKKKKQWAY DATA SEQUENCE YNDTTQYEMH VLVTFNEDCD IKALGKTKLE QQENGEWVAS VVVYPCETEM DATA SEQUENCE FIEGRVNGFK SKMDALPLSE EYRQHQAEKD K 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 G N -0.764 108.036 108.800 0.000 0.000 4.205 2 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.200 2 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.200 2 G C 0.289 175.188 174.900 -0.001 0.000 1.190 2 G CA -0.212 44.888 45.100 -0.000 0.000 0.861 2 G HN 0.164 8.454 8.290 0.001 0.000 0.326 3 C N -0.799 118.500 119.300 -0.002 0.000 5.885 3 C HA -0.374 4.084 4.460 -0.004 0.000 0.328 3 C C 0.801 175.788 174.990 -0.004 0.000 2.433 3 C CA 1.434 60.450 59.018 -0.003 0.000 2.197 3 C CB -0.430 27.308 27.740 -0.003 0.000 3.236 3 C HN 0.262 8.491 8.230 -0.002 0.000 0.260 4 G N 0.325 109.123 108.800 -0.003 0.000 2.157 4 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.248 4 G HA3 -0.350 3.607 3.960 -0.004 0.000 0.248 4 G C -1.171 173.727 174.900 -0.003 0.000 0.979 4 G CA -0.168 44.930 45.100 -0.003 0.000 0.650 4 G HN 0.430 8.626 8.290 -0.002 0.093 0.529 5 A N -1.290 121.528 122.820 -0.003 0.000 2.594 5 A HA 0.216 4.535 4.320 -0.002 0.000 0.295 5 A C -1.793 175.790 177.584 -0.002 0.000 1.071 5 A CA -0.455 51.580 52.037 -0.003 0.000 0.685 5 A CB 1.926 20.923 19.000 -0.004 0.000 1.285 5 A HN -0.295 7.798 8.150 -0.003 0.056 0.405 6 S N 0.374 116.074 115.700 -0.001 0.000 2.584 6 S HA 0.260 4.730 4.470 0.000 0.000 0.273 6 S C -0.267 174.334 174.600 0.001 0.000 1.311 6 S CA -0.446 57.755 58.200 0.001 0.000 1.034 6 S CB 0.166 63.367 63.200 0.001 0.000 0.939 6 S HN 0.030 8.339 8.310 -0.001 0.000 0.513 7 S N 4.605 120.307 115.700 0.003 0.000 2.618 7 S HA 0.142 4.616 4.470 0.006 0.000 0.277 7 S C -0.957 173.647 174.600 0.007 0.000 1.138 7 S CA -0.235 57.968 58.200 0.005 0.000 0.844 7 S CB 1.780 64.981 63.200 0.003 0.000 1.127 7 S HN -0.082 8.229 8.310 0.002 0.000 0.474 8 E N 0.578 120.785 120.200 0.013 0.000 2.452 8 E HA -0.369 3.995 4.350 0.023 0.000 0.155 8 E C -0.368 176.236 176.600 0.007 0.000 1.746 8 E CA 0.189 56.598 56.400 0.014 0.000 0.636 8 E CB -0.031 29.675 29.700 0.010 0.000 1.069 8 E HN 0.341 8.710 8.360 0.016 0.000 0.335 9 N N 1.663 120.368 118.700 0.008 0.000 2.149 9 N HA -0.237 4.504 4.740 0.002 0.000 0.188 9 N C 0.176 175.683 175.510 -0.005 0.000 1.019 9 N CA 1.383 54.435 53.050 0.002 0.000 0.857 9 N CB 0.418 38.908 38.487 0.005 0.000 0.997 9 N HN 0.019 8.408 8.380 0.015 0.000 0.426 10 S N -0.194 115.499 115.700 -0.010 0.000 2.288 10 S HA 0.042 4.501 4.470 -0.018 0.000 0.258 10 S C -1.435 173.143 174.600 -0.038 0.000 0.919 10 S CA 0.084 58.271 58.200 -0.022 0.000 1.010 10 S CB 0.059 63.245 63.200 -0.023 0.000 1.231 10 S HN -0.580 7.714 8.310 -0.007 0.011 0.403 11 S N 3.774 119.452 115.700 -0.035 0.000 3.917 11 S HA -0.411 4.154 4.470 -0.038 -0.119 0.601 11 S C -1.453 173.097 174.600 -0.084 0.000 2.206 11 S CA 1.744 59.912 58.200 -0.054 0.000 4.167 11 S CB -0.182 62.978 63.200 -0.067 0.000 0.372 11 S HN 0.091 8.386 8.310 -0.024 0.000 0.766 12 V N 2.116 121.927 119.914 -0.171 0.000 2.808 12 V HA 0.123 4.096 4.120 -0.244 0.000 0.308 12 V C -1.156 174.624 176.094 -0.522 0.000 1.099 12 V CA -0.449 61.640 62.300 -0.351 0.000 0.920 12 V CB 2.473 34.017 31.823 -0.464 0.000 1.014 12 V HN -0.046 8.048 8.190 -0.161 0.000 0.425 13 T N 7.217 121.418 114.554 -0.589 0.000 2.848 13 T HA 0.242 4.334 4.350 -0.429 0.000 0.285 13 T C -1.248 173.065 174.700 -0.644 0.000 0.995 13 T CA -0.602 61.206 62.100 -0.487 0.000 0.970 13 T CB 2.082 70.832 68.868 -0.197 0.000 0.976 13 T HN -0.007 7.936 8.240 -0.494 0.000 0.441 14 Y N 2.340 122.516 120.300 -0.207 0.000 2.545 14 Y HA 0.306 4.774 4.550 -0.137 0.000 0.324 14 Y C -0.773 175.115 175.900 -0.020 0.000 1.220 14 Y CA -1.071 56.941 58.100 -0.148 0.000 1.290 14 Y CB 1.804 40.131 38.460 -0.221 0.000 1.355 14 Y HN 0.118 8.279 8.280 -0.199 0.000 0.516 15 V N -0.722 119.339 119.914 0.246 0.000 3.415 15 V HA -0.006 4.187 4.120 0.121 0.000 0.204 15 V C 0.713 176.907 176.094 0.166 0.000 1.365 15 V CA 0.623 63.022 62.300 0.165 0.000 1.310 15 V CB 1.520 33.432 31.823 0.148 0.000 1.231 15 V HN -0.109 8.463 8.190 0.350 -0.172 0.538 16 N N 0.867 119.695 118.700 0.213 0.000 2.289 16 N HA -0.169 4.654 4.740 0.140 0.000 0.184 16 N C 0.230 175.854 175.510 0.190 0.000 1.016 16 N CA 1.756 54.918 53.050 0.188 0.000 0.872 16 N CB 0.759 39.366 38.487 0.200 0.000 0.973 16 N HN -0.412 8.305 8.380 0.263 -0.179 0.433 17 G N -3.460 105.469 108.800 0.216 0.000 2.340 17 G HA2 -0.040 3.961 3.960 0.067 0.000 0.298 17 G HA3 -0.040 4.024 3.960 0.173 0.000 0.298 17 G C -2.711 172.106 174.900 -0.138 0.000 1.498 17 G CA -0.343 44.828 45.100 0.117 0.000 0.847 17 G HN -0.826 7.589 8.290 0.260 0.031 0.594 18 R N -0.268 120.059 120.500 -0.289 0.000 2.457 18 R HA 0.424 4.052 4.340 -1.186 0.000 0.284 18 R C -1.611 174.183 176.300 -0.844 0.000 1.024 18 R CA -3.234 52.451 56.100 -0.691 0.000 1.025 18 R CB -0.757 29.347 30.300 -0.327 0.000 1.063 18 R HN 0.157 8.347 8.270 -0.133 0.000 0.493 19 P HA 0.040 4.091 4.420 -0.615 0.000 0.271 19 P C 0.394 177.556 177.300 -0.229 0.000 1.216 19 P CA -0.474 62.185 63.100 -0.735 0.000 0.771 19 P CB 0.733 32.029 31.700 -0.674 0.000 0.864 20 T N -1.153 113.403 114.554 0.003 0.000 3.160 20 T HA -0.125 4.224 4.350 -0.001 0.000 0.257 20 T C -0.810 173.970 174.700 0.132 0.000 1.147 20 T CA 0.798 62.934 62.100 0.060 0.000 1.064 20 T CB 0.362 69.299 68.868 0.116 0.000 0.949 20 T HN 0.044 8.349 8.240 0.109 0.000 0.526 21 F N 1.360 121.292 119.950 -0.030 0.000 2.556 21 F HA 0.148 4.672 4.527 -0.005 0.000 0.314 21 F C -2.503 173.278 175.800 -0.032 0.000 1.106 21 F CA -0.911 57.083 58.000 -0.010 0.000 0.911 21 F CB 2.669 41.686 39.000 0.029 0.000 1.190 21 F HN -0.722 7.576 8.300 0.151 0.093 0.448 22 V N 4.286 123.658 119.914 -0.903 0.000 2.623 22 V HA 0.309 4.275 4.120 -0.257 0.000 0.304 22 V C -1.559 174.117 176.094 -0.696 0.000 1.054 22 V CA -1.529 60.447 62.300 -0.540 0.000 0.882 22 V CB 3.519 35.154 31.823 -0.313 0.000 1.002 22 V HN 0.044 7.397 8.190 -1.394 0.000 0.424 23 G N 5.120 113.748 108.800 -0.287 0.000 2.968 23 G HA2 0.331 4.173 3.960 -0.196 0.000 0.206 23 G HA3 0.331 4.420 3.960 0.063 -0.092 0.206 23 G C -1.872 172.985 174.900 -0.071 0.000 2.051 23 G CA 0.671 45.702 45.100 -0.116 0.000 0.773 23 G HN -0.012 8.202 8.290 -0.126 0.000 0.741 24 E N -0.195 119.993 120.200 -0.019 0.000 3.590 24 E HA 0.157 4.487 4.350 -0.034 0.000 0.223 24 E C -0.702 175.889 176.600 -0.015 0.000 1.195 24 E CA 0.220 56.609 56.400 -0.020 0.000 1.670 24 E CB 2.716 32.414 29.700 -0.003 0.000 1.578 24 E HN 0.385 8.638 8.360 0.006 0.111 0.763 25 E N 1.235 121.426 120.200 -0.016 0.000 2.200 25 E HA 0.230 4.572 4.350 -0.013 0.000 0.283 25 E C -1.438 175.145 176.600 -0.028 0.000 1.015 25 E CA -0.894 55.492 56.400 -0.023 0.000 0.819 25 E CB 0.918 30.598 29.700 -0.033 0.000 1.081 25 E HN -0.403 7.949 8.360 -0.013 0.000 0.397 26 V N 7.104 127.018 119.914 -0.001 0.000 2.540 26 V HA 0.756 5.134 4.120 0.035 -0.237 0.302 26 V C -0.297 175.836 176.094 0.064 0.000 1.035 26 V CA -1.779 60.546 62.300 0.042 0.000 0.873 26 V CB 2.644 34.504 31.823 0.062 0.000 0.992 26 V HN 0.195 8.386 8.190 0.001 0.000 0.428 27 T N 6.486 121.095 114.554 0.092 0.000 2.868 27 T HA 0.406 4.810 4.350 0.089 0.000 0.306 27 T C -2.390 172.367 174.700 0.095 0.000 1.224 27 T CA -0.918 61.229 62.100 0.078 0.000 1.012 27 T CB 3.171 72.043 68.868 0.006 0.000 1.221 27 T HN 0.433 8.733 8.240 0.100 0.000 0.499 28 K N 1.743 122.151 120.400 0.012 0.000 2.185 28 K HA 0.545 4.890 4.320 -0.237 -0.166 0.269 28 K C -0.101 176.425 176.600 -0.125 0.000 0.987 28 K CA -1.377 54.820 56.287 -0.150 0.000 0.865 28 K CB 1.109 33.463 32.500 -0.243 0.000 1.090 28 K HN 0.115 8.376 8.250 0.019 0.000 0.450 29 G N 2.730 111.443 108.800 -0.145 0.000 2.505 29 G HA2 -0.146 3.675 3.960 -0.233 0.000 0.214 29 G HA3 -0.146 3.585 3.960 -0.382 0.000 0.214 29 G C -0.293 174.374 174.900 -0.389 0.000 1.237 29 G CA 0.970 45.899 45.100 -0.286 0.000 0.802 29 G HN 0.074 8.290 8.290 -0.123 0.000 0.549 30 F N -0.632 119.239 119.950 -0.132 0.000 2.456 30 F HA -0.037 4.433 4.527 -0.094 0.000 0.358 30 F C 0.647 176.377 175.800 -0.115 0.000 1.095 30 F CA -0.490 57.439 58.000 -0.117 0.000 1.216 30 F CB 0.627 39.550 39.000 -0.127 0.000 1.125 30 F HN -0.357 8.024 8.300 0.134 0.000 0.549 31 E N 6.065 126.299 120.200 0.057 0.000 2.422 31 E HA 0.012 4.362 4.350 -0.000 0.000 0.267 31 E C -0.987 175.631 176.600 0.029 0.000 1.466 31 E CA 0.068 56.479 56.400 0.018 0.000 1.767 31 E CB -0.938 28.759 29.700 -0.005 0.000 1.471 31 E HN 0.477 8.866 8.360 0.047 0.000 0.446 32 K N 0.622 121.046 120.400 0.040 0.000 2.523 32 K HA 0.111 4.436 4.320 0.008 0.000 0.257 32 K C -2.197 174.401 176.600 -0.004 0.000 0.932 32 K CA -0.579 55.715 56.287 0.012 0.000 0.812 32 K CB 1.955 34.456 32.500 0.001 0.000 1.326 32 K HN -0.591 7.601 8.250 0.062 0.095 0.433 33 D N 1.427 121.827 120.400 -0.000 0.000 4.658 33 D HA -0.264 4.386 4.640 0.017 0.000 0.304 33 D C 0.491 176.816 176.300 0.041 0.000 2.363 33 D CA 0.879 54.886 54.000 0.012 0.000 1.179 33 D CB -0.869 39.926 40.800 -0.009 0.000 1.091 33 D HN 0.316 8.687 8.370 0.001 0.000 1.274 34 N N 1.890 120.640 118.700 0.082 0.000 2.192 34 N HA -0.243 4.575 4.740 0.131 0.000 0.188 34 N C 0.662 176.295 175.510 0.206 0.000 1.013 34 N CA 2.030 55.176 53.050 0.159 0.000 0.863 34 N CB -0.012 38.604 38.487 0.215 0.000 0.990 34 N HN 0.281 8.708 8.380 0.077 0.000 0.430 35 G N -5.304 103.514 108.800 0.030 0.000 3.246 35 G HA2 -0.128 3.692 3.960 -0.234 0.000 0.218 35 G HA3 -0.128 3.357 3.960 -0.792 0.000 0.218 35 G C -0.928 173.734 174.900 -0.398 0.000 0.978 35 G CA -0.385 44.506 45.100 -0.349 0.000 0.825 35 G HN -0.309 7.974 8.290 0.033 0.027 0.546 36 L N -3.953 117.204 121.223 -0.110 0.000 3.572 36 L HA -0.503 3.865 4.340 0.047 0.000 0.053 36 L C -1.749 175.126 176.870 0.009 0.000 4.349 36 L CA 2.253 57.068 54.840 -0.041 0.000 0.629 36 L CB -1.372 40.586 42.059 -0.168 0.000 3.504 36 L HN -0.423 7.836 8.230 0.049 0.000 0.812 37 L N -2.421 118.757 121.223 -0.075 0.000 2.333 37 L HA 0.545 5.197 4.340 0.251 -0.162 0.280 37 L C -1.893 174.904 176.870 -0.121 0.000 1.004 37 L CA -1.422 53.464 54.840 0.077 0.000 0.820 37 L CB 3.293 45.467 42.059 0.192 0.000 1.247 37 L HN -0.220 7.944 8.230 -0.056 0.032 0.416 38 F N 5.398 125.562 119.950 0.357 0.000 2.411 38 F HA 0.502 5.294 4.527 0.205 -0.142 0.352 38 F C -0.788 175.157 175.800 0.241 0.000 1.123 38 F CA -1.589 56.581 58.000 0.284 0.000 1.044 38 F CB 1.991 41.196 39.000 0.341 0.000 1.135 38 F HN -0.296 8.452 8.300 0.746 0.000 0.461 39 R N 4.475 125.126 120.500 0.253 0.000 2.248 39 R HA 0.151 4.449 4.340 -0.070 0.000 0.328 39 R C -1.194 175.066 176.300 -0.067 0.000 1.067 39 R CA -0.191 55.922 56.100 0.021 0.000 0.924 39 R CB 0.709 30.987 30.300 -0.038 0.000 1.013 39 R HN 1.158 9.431 8.270 0.196 0.114 0.454 40 I N 7.927 128.412 120.570 -0.142 0.000 2.354 40 I HA 0.290 4.467 4.170 0.012 0.000 0.292 40 I C -1.806 174.243 176.117 -0.114 0.000 0.989 40 I CA -0.525 60.763 61.300 -0.020 0.000 1.188 40 I CB 1.907 40.019 38.000 0.186 0.000 1.342 40 I HN 0.849 8.891 8.210 -0.281 0.000 0.457 41 V N 5.613 125.476 119.914 -0.086 0.000 2.577 41 V HA 0.312 4.409 4.120 -0.038 0.000 0.303 41 V C -1.935 174.208 176.094 0.082 0.000 1.042 41 V CA -1.732 60.514 62.300 -0.090 0.000 0.872 41 V CB 2.818 34.440 31.823 -0.335 0.000 0.998 41 V HN 0.184 8.344 8.190 -0.049 0.000 0.423 42 N N 6.602 125.424 118.700 0.204 0.000 2.546 42 N HA 0.217 5.085 4.740 0.086 -0.077 0.238 42 N C 0.208 175.799 175.510 0.135 0.000 0.984 42 N CA -1.534 51.612 53.050 0.162 0.000 0.935 42 N CB 1.008 39.641 38.487 0.242 0.000 1.122 42 N HN -0.130 8.420 8.380 0.284 0.000 0.510 43 K N 4.832 125.283 120.400 0.086 0.000 2.160 43 K HA -0.517 3.863 4.320 0.100 0.000 0.206 43 K C 1.269 177.907 176.600 0.062 0.000 1.047 43 K CA 3.309 59.642 56.287 0.077 0.000 0.930 43 K CB -0.151 32.380 32.500 0.051 0.000 0.720 43 K HN 0.389 8.676 8.250 0.061 0.000 0.450 44 K N -2.508 117.924 120.400 0.053 0.000 1.969 44 K HA -0.252 4.085 4.320 0.027 0.000 0.216 44 K C 1.317 177.945 176.600 0.046 0.000 1.048 44 K CA 2.321 58.632 56.287 0.039 0.000 0.948 44 K CB -0.220 32.297 32.500 0.029 0.000 0.726 44 K HN -0.086 8.169 8.250 0.050 0.025 0.442 45 K N -3.706 116.737 120.400 0.072 0.000 2.426 45 K HA 0.029 4.369 4.320 0.034 0.000 0.193 45 K C -0.025 176.610 176.600 0.059 0.000 1.028 45 K CA -0.152 56.173 56.287 0.063 0.000 1.047 45 K CB 0.698 33.254 32.500 0.093 0.000 0.821 45 K HN -0.664 7.846 8.250 0.094 -0.204 0.513 46 K N -4.508 115.948 120.400 0.095 0.000 3.069 46 K HA -0.401 4.081 4.320 0.175 -0.056 0.267 46 K C -1.777 174.897 176.600 0.124 0.000 1.082 46 K CA 1.130 57.484 56.287 0.113 0.000 0.782 46 K CB -2.531 29.985 32.500 0.026 0.000 1.230 46 K HN 0.340 8.409 8.250 0.106 0.244 0.488 47 Q N -4.230 115.677 119.800 0.178 0.000 2.290 47 Q HA 0.421 4.912 4.340 0.019 -0.140 0.259 47 Q C -0.214 175.977 176.000 0.317 0.000 0.941 47 Q CA -1.709 54.176 55.803 0.136 0.000 0.912 47 Q CB 1.412 30.177 28.738 0.045 0.000 1.244 47 Q HN -0.760 7.607 8.270 0.201 0.024 0.441 48 W N 4.947 126.204 121.300 -0.071 0.000 2.237 48 W HA 0.328 5.091 4.660 -0.064 -0.142 0.335 48 W C -0.903 175.498 176.519 -0.196 0.000 1.230 48 W CA -1.843 55.460 57.345 -0.069 0.000 1.253 48 W CB 1.319 30.840 29.460 0.101 0.000 1.129 48 W HN 1.071 9.284 8.180 0.237 0.109 0.590 49 A N -2.236 120.482 122.820 -0.169 0.000 2.547 49 A HA 0.450 4.692 4.320 -0.130 0.000 0.297 49 A C -2.704 174.653 177.584 -0.378 0.000 1.056 49 A CA -0.623 51.263 52.037 -0.252 0.000 0.688 49 A CB 3.611 22.370 19.000 -0.401 0.000 1.282 49 A HN 0.946 8.936 8.150 -0.267 0.000 0.400 50 Y N 0.614 120.977 120.300 0.106 0.000 2.409 50 Y HA 0.459 5.107 4.550 0.163 0.000 0.343 50 Y C -1.703 174.305 175.900 0.180 0.000 0.973 50 Y CA -1.532 56.640 58.100 0.120 0.000 1.064 50 Y CB 3.863 42.328 38.460 0.009 0.000 1.207 50 Y HN -0.225 8.139 8.280 0.140 0.000 0.452 51 Y N 3.766 124.235 120.300 0.282 0.000 2.331 51 Y HA 0.307 4.946 4.550 0.148 0.000 0.334 51 Y C -2.416 173.623 175.900 0.230 0.000 0.960 51 Y CA -1.780 56.442 58.100 0.204 0.000 1.130 51 Y CB 3.222 41.770 38.460 0.146 0.000 1.164 51 Y HN -0.304 8.306 8.280 0.549 0.000 0.458 52 N N 7.784 126.108 118.700 -0.627 0.000 2.422 52 N HA -0.019 4.620 4.740 -0.168 0.000 0.264 52 N C -1.538 173.543 175.510 -0.715 0.000 1.063 52 N CA -0.066 52.711 53.050 -0.454 0.000 0.959 52 N CB 2.046 40.367 38.487 -0.277 0.000 1.087 52 N HN -0.224 7.801 8.380 -0.592 0.000 0.483 53 D N 6.116 126.424 120.400 -0.153 0.000 2.369 53 D HA 0.106 4.819 4.640 0.122 0.000 0.231 53 D C 0.080 176.433 176.300 0.088 0.000 0.967 53 D CA 1.058 55.138 54.000 0.134 0.000 0.905 53 D CB 1.685 42.787 40.800 0.503 0.000 1.044 53 D HN -0.064 8.315 8.370 0.016 0.000 0.487 54 T N -1.323 113.274 114.554 0.072 0.000 2.934 54 T HA -0.149 4.264 4.350 0.106 0.000 0.306 54 T C 0.106 174.810 174.700 0.006 0.000 1.042 54 T CA 1.347 63.495 62.100 0.079 0.000 1.145 54 T CB 0.874 69.829 68.868 0.145 0.000 0.982 54 T HN -0.443 7.838 8.240 0.067 0.000 0.544 55 T N -1.967 112.580 114.554 -0.011 0.000 3.145 55 T HA 0.078 4.381 4.350 -0.079 0.000 0.255 55 T C -0.085 174.499 174.700 -0.193 0.000 1.039 55 T CA 0.444 62.502 62.100 -0.071 0.000 0.928 55 T CB 0.037 68.899 68.868 -0.009 0.000 1.029 55 T HN 0.226 8.479 8.240 0.022 0.000 0.554 56 Q N -0.877 118.756 119.800 -0.278 0.000 2.179 56 Q HA 0.123 4.183 4.340 -0.466 0.000 0.244 56 Q C -1.799 173.672 176.000 -0.881 0.000 0.808 56 Q CA 0.277 55.730 55.803 -0.582 0.000 0.955 56 Q CB 1.446 29.770 28.738 -0.689 0.000 1.141 56 Q HN 0.059 8.159 8.270 -0.154 0.078 0.485 57 Y N -1.019 119.192 120.300 -0.148 0.000 2.425 57 Y HA 0.462 5.037 4.550 -0.112 -0.092 0.344 57 Y C -1.081 174.738 175.900 -0.135 0.000 0.969 57 Y CA -2.082 55.940 58.100 -0.130 0.000 1.052 57 Y CB 2.995 41.376 38.460 -0.131 0.000 1.215 57 Y HN -0.716 7.485 8.280 -0.131 0.000 0.451 58 E N 1.430 121.666 120.200 0.060 0.000 2.249 58 E HA 0.270 4.564 4.350 -0.093 0.000 0.280 58 E C -1.058 175.527 176.600 -0.026 0.000 1.016 58 E CA -1.176 55.207 56.400 -0.027 0.000 0.830 58 E CB 1.346 31.052 29.700 0.011 0.000 1.081 58 E HN 1.010 9.441 8.360 0.119 0.000 0.395 59 M N 2.334 121.824 119.600 -0.183 0.000 2.108 59 M HA 0.198 4.677 4.480 -0.002 0.000 0.354 59 M C -0.744 175.366 176.300 -0.317 0.000 1.229 59 M CA -1.646 53.572 55.300 -0.138 0.000 1.081 59 M CB 0.688 33.214 32.600 -0.123 0.000 1.606 59 M HN -0.281 7.865 8.290 -0.241 0.000 0.467 60 H N 5.227 124.228 119.070 -0.115 0.000 2.504 60 H HA 0.335 4.792 4.556 -0.164 0.000 0.322 60 H C -1.338 173.879 175.328 -0.185 0.000 1.055 60 H CA -0.776 55.192 56.048 -0.134 0.000 1.231 60 H CB 1.804 31.523 29.762 -0.073 0.000 1.417 60 H HN -0.083 8.316 8.280 0.198 0.000 0.472 61 V N 4.134 123.924 119.914 -0.208 0.000 2.398 61 V HA -0.007 3.895 4.120 -0.364 0.000 0.286 61 V C -2.202 173.790 176.094 -0.170 0.000 1.026 61 V CA -0.564 61.515 62.300 -0.369 0.000 0.868 61 V CB 1.901 33.234 31.823 -0.817 0.000 0.982 61 V HN 0.156 8.215 8.190 -0.219 0.000 0.443 62 L N 9.128 130.284 121.223 -0.112 0.000 2.529 62 L HA 0.473 4.856 4.340 0.071 0.000 0.258 62 L C -2.340 174.533 176.870 0.005 0.000 1.032 62 L CA -0.123 54.718 54.840 0.001 0.000 0.899 62 L CB 2.499 44.562 42.059 0.006 0.000 1.174 62 L HN -0.041 8.097 8.230 -0.154 0.000 0.458 63 V N 7.854 127.816 119.914 0.080 0.000 2.459 63 V HA 0.652 4.916 4.120 -0.049 -0.173 0.295 63 V C -1.070 174.726 176.094 -0.497 0.000 1.029 63 V CA -1.608 60.653 62.300 -0.064 0.000 0.874 63 V CB 2.931 34.874 31.823 0.200 0.000 0.985 63 V HN -0.031 8.304 8.190 0.241 0.000 0.438 64 T N 8.146 122.396 114.554 -0.508 0.000 2.794 64 T HA 0.680 4.930 4.350 -0.416 -0.150 0.280 64 T C -0.705 173.645 174.700 -0.583 0.000 0.987 64 T CA -0.479 61.335 62.100 -0.477 0.000 0.993 64 T CB 1.387 70.176 68.868 -0.132 0.000 0.939 64 T HN 0.866 8.832 8.240 -0.281 0.104 0.449 65 F N 3.518 123.615 119.950 0.245 0.000 2.556 65 F HA 0.293 5.014 4.527 0.323 0.000 0.327 65 F C -0.588 175.362 175.800 0.251 0.000 1.059 65 F CA -1.964 56.190 58.000 0.256 0.000 0.953 65 F CB 2.461 41.550 39.000 0.148 0.000 1.227 65 F HN 1.159 9.423 8.300 0.133 0.115 0.478 66 N N 0.436 119.382 118.700 0.411 0.000 2.467 66 N HA -0.085 4.788 4.740 0.222 0.000 0.262 66 N C 0.365 176.101 175.510 0.378 0.000 1.234 66 N CA -0.285 52.940 53.050 0.292 0.000 0.952 66 N CB 1.847 40.460 38.487 0.210 0.000 1.158 66 N HN -0.404 8.234 8.380 0.430 0.000 0.463 67 E N 1.943 122.307 120.200 0.273 0.000 2.065 67 E HA -0.377 4.244 4.350 0.453 0.000 0.201 67 E C 0.309 177.113 176.600 0.340 0.000 1.016 67 E CA 3.242 59.838 56.400 0.328 0.000 0.818 67 E CB 0.280 30.066 29.700 0.143 0.000 0.749 67 E HN -0.312 8.150 8.360 0.170 0.000 0.453 68 D N -1.161 119.359 120.400 0.200 0.000 2.545 68 D HA -0.048 4.662 4.640 0.116 0.000 0.227 68 D C -1.229 175.131 176.300 0.100 0.000 1.150 68 D CA 0.238 54.316 54.000 0.129 0.000 1.046 68 D CB -1.753 39.104 40.800 0.094 0.000 1.098 68 D HN 0.125 8.598 8.370 0.173 0.000 0.502 69 C N 2.423 121.753 119.300 0.050 0.000 2.727 69 C HA 0.107 4.540 4.460 -0.045 0.000 0.369 69 C C -1.095 173.745 174.990 -0.251 0.000 1.067 69 C CA -1.525 57.454 59.018 -0.065 0.000 1.273 69 C CB 3.620 31.356 27.740 -0.007 0.000 1.778 69 C HN -0.049 8.181 8.230 0.067 0.040 0.467 70 D N 6.509 126.769 120.400 -0.232 0.000 2.498 70 D HA 0.060 4.505 4.640 -0.325 0.000 0.229 70 D C -1.432 174.625 176.300 -0.406 0.000 1.188 70 D CA -0.162 53.662 54.000 -0.293 0.000 1.028 70 D CB -1.348 39.336 40.800 -0.193 0.000 1.087 70 D HN 0.389 8.663 8.370 -0.161 0.000 0.510 71 I N -3.516 116.704 120.570 -0.584 0.000 2.846 71 I HA 0.925 4.885 4.170 -0.609 -0.154 0.307 71 I C -1.370 174.347 176.117 -0.668 0.000 1.053 71 I CA -2.840 58.039 61.300 -0.701 0.000 1.050 71 I CB 4.250 41.643 38.000 -1.011 0.000 1.239 71 I HN -0.297 7.485 8.210 -0.664 0.030 0.439 72 K N 1.985 122.026 120.400 -0.599 0.000 2.433 72 K HA 0.343 4.378 4.320 -0.476 0.000 0.252 72 K C -1.944 174.376 176.600 -0.466 0.000 1.015 72 K CA -1.947 54.057 56.287 -0.471 0.000 0.860 72 K CB 4.441 36.739 32.500 -0.336 0.000 1.359 72 K HN 0.886 8.657 8.250 -0.628 0.102 0.452 73 A N 2.237 124.856 122.820 -0.335 0.000 2.305 73 A HA 0.339 4.428 4.320 -0.386 0.000 0.322 73 A C -1.276 176.193 177.584 -0.192 0.000 1.187 73 A CA -0.828 51.042 52.037 -0.278 0.000 0.825 73 A CB 1.042 19.941 19.000 -0.169 0.000 1.164 73 A HN 0.392 8.373 8.150 -0.281 0.000 0.498 74 L N 2.138 123.262 121.223 -0.166 0.000 2.298 74 L HA 0.394 4.680 4.340 -0.090 0.000 0.268 74 L C 0.773 177.628 176.870 -0.025 0.000 1.010 74 L CA -1.933 52.853 54.840 -0.090 0.000 0.812 74 L CB 2.122 44.128 42.059 -0.088 0.000 1.331 74 L HN 0.486 8.591 8.230 -0.208 0.000 0.450 75 G N 0.586 109.382 108.800 -0.006 0.000 2.632 75 G HA2 -0.444 3.529 3.960 0.021 0.000 0.322 75 G HA3 -0.444 3.541 3.960 0.041 0.000 0.322 75 G C -0.089 174.829 174.900 0.029 0.000 1.326 75 G CA 1.654 46.768 45.100 0.023 0.000 0.986 75 G HN 0.498 8.776 8.290 -0.020 0.000 0.541 76 K N 0.586 121.016 120.400 0.050 0.000 2.404 76 K HA 0.054 4.399 4.320 0.042 0.000 0.194 76 K C 0.229 176.867 176.600 0.063 0.000 1.023 76 K CA -0.200 56.119 56.287 0.053 0.000 1.094 76 K CB -0.198 32.340 32.500 0.064 0.000 0.841 76 K HN 0.218 8.504 8.250 0.061 0.000 0.523 77 T N 3.797 118.395 114.554 0.074 0.000 2.800 77 T HA -0.312 4.122 4.350 0.140 0.000 0.283 77 T C -0.467 174.276 174.700 0.071 0.000 0.999 77 T CA 2.578 64.741 62.100 0.105 0.000 1.176 77 T CB 0.074 69.014 68.868 0.119 0.000 0.973 77 T HN -0.596 7.607 8.240 0.071 0.079 0.519 78 K N 8.266 128.725 120.400 0.098 0.000 2.297 78 K HA 0.085 4.445 4.320 0.067 0.000 0.286 78 K C -2.035 174.628 176.600 0.105 0.000 1.053 78 K CA 0.031 56.371 56.287 0.088 0.000 0.940 78 K CB 0.912 33.466 32.500 0.091 0.000 1.019 78 K HN -0.229 8.093 8.250 0.121 0.000 0.475 79 L N 6.690 127.970 121.223 0.095 0.000 2.356 79 L HA 0.944 5.631 4.340 0.183 -0.238 0.277 79 L C -1.278 175.720 176.870 0.212 0.000 0.996 79 L CA -1.436 53.493 54.840 0.147 0.000 0.822 79 L CB 2.541 44.636 42.059 0.060 0.000 1.256 79 L HN 0.306 8.581 8.230 0.075 0.000 0.413 80 E N 5.050 125.406 120.200 0.259 0.000 2.390 80 E HA 0.342 4.812 4.350 0.199 0.000 0.277 80 E C -2.981 173.627 176.600 0.013 0.000 0.939 80 E CA -1.653 54.844 56.400 0.162 0.000 0.769 80 E CB 3.256 32.998 29.700 0.070 0.000 1.251 80 E HN 0.401 8.931 8.360 0.283 0.000 0.450 81 Q N 1.574 121.176 119.800 -0.330 0.000 2.257 81 Q HA 0.534 4.622 4.340 -0.748 -0.197 0.262 81 Q C -0.512 175.257 176.000 -0.384 0.000 0.997 81 Q CA -1.282 54.075 55.803 -0.742 0.000 0.873 81 Q CB 2.624 30.478 28.738 -1.474 0.000 1.312 81 Q HN 0.277 8.406 8.270 -0.234 0.000 0.450 82 Q N 3.786 123.385 119.800 -0.334 0.000 2.194 82 Q HA 0.247 4.497 4.340 -0.149 0.000 0.245 82 Q C 0.328 176.219 176.000 -0.182 0.000 0.993 82 Q CA -1.808 53.881 55.803 -0.191 0.000 0.930 82 Q CB 0.749 29.412 28.738 -0.126 0.000 1.238 82 Q HN 0.338 8.363 8.270 -0.409 0.000 0.486 83 E N 0.186 120.316 120.200 -0.116 0.000 2.150 83 E HA -0.294 3.995 4.350 -0.102 0.000 0.193 83 E C -0.146 176.404 176.600 -0.083 0.000 0.985 83 E CA 2.423 58.768 56.400 -0.093 0.000 0.814 83 E CB -0.428 29.235 29.700 -0.062 0.000 0.752 83 E HN 0.585 8.888 8.360 -0.094 0.000 0.466 84 N N -1.239 117.415 118.700 -0.077 0.000 2.364 84 N HA -0.157 4.556 4.740 -0.044 0.000 0.183 84 N C 0.235 175.705 175.510 -0.065 0.000 1.022 84 N CA 0.046 53.061 53.050 -0.058 0.000 0.883 84 N CB -0.350 38.110 38.487 -0.045 0.000 0.965 84 N HN -0.315 8.000 8.380 -0.079 0.017 0.438 85 G N 0.309 109.041 108.800 -0.113 0.000 2.754 85 G HA2 -0.352 3.492 3.960 -0.193 0.000 0.215 85 G HA3 -0.352 3.568 3.960 -0.068 0.000 0.215 85 G C -2.509 172.318 174.900 -0.121 0.000 1.121 85 G CA -0.435 44.589 45.100 -0.127 0.000 0.954 85 G HN -0.481 7.572 8.290 -0.143 0.151 0.511 86 E N -1.528 118.544 120.200 -0.213 0.000 2.356 86 E HA 0.381 4.813 4.350 0.021 -0.070 0.275 86 E C -1.926 174.534 176.600 -0.234 0.000 0.904 86 E CA -1.487 54.849 56.400 -0.106 0.000 0.757 86 E CB 4.705 34.397 29.700 -0.014 0.000 1.232 86 E HN -0.876 7.314 8.360 -0.283 0.000 0.442 87 W N 0.539 121.932 121.300 0.155 0.000 2.496 87 W HA 0.285 5.163 4.660 0.123 -0.144 0.327 87 W C -0.426 176.263 176.519 0.284 0.000 1.086 87 W CA -0.849 56.619 57.345 0.205 0.000 1.222 87 W CB 2.599 32.187 29.460 0.215 0.000 1.304 87 W HN 1.104 9.427 8.180 0.431 0.116 0.547 88 V N 1.664 121.845 119.914 0.445 0.000 2.656 88 V HA 0.481 4.759 4.120 0.264 0.000 0.307 88 V C -2.201 174.117 176.094 0.373 0.000 1.051 88 V CA -1.330 61.161 62.300 0.318 0.000 0.893 88 V CB 3.687 35.605 31.823 0.158 0.000 0.999 88 V HN 0.497 8.939 8.190 0.420 0.000 0.426 89 A N 6.598 129.677 122.820 0.432 0.000 2.411 89 A HA 1.024 5.762 4.320 0.280 -0.250 0.285 89 A C -1.928 175.964 177.584 0.514 0.000 1.129 89 A CA -1.459 50.825 52.037 0.411 0.000 0.736 89 A CB 3.063 22.230 19.000 0.278 0.000 1.186 89 A HN 0.157 8.547 8.150 0.401 0.000 0.445 90 S N 3.591 119.498 115.700 0.346 0.000 2.513 90 S HA 1.102 5.926 4.470 0.258 -0.199 0.299 90 S C -1.223 173.511 174.600 0.224 0.000 1.087 90 S CA -1.870 56.485 58.200 0.258 0.000 1.012 90 S CB 3.381 66.673 63.200 0.153 0.000 1.044 90 S HN -0.190 8.278 8.310 0.264 0.000 0.485 91 V N 1.176 121.166 119.914 0.126 0.000 2.950 91 V HA 0.328 4.482 4.120 0.056 0.000 0.295 91 V C -2.677 173.347 176.094 -0.117 0.000 1.297 91 V CA -0.650 61.684 62.300 0.057 0.000 0.962 91 V CB 3.237 35.163 31.823 0.171 0.000 1.081 91 V HN -0.098 8.124 8.190 0.053 0.000 0.432 92 V N 6.072 125.855 119.914 -0.218 0.000 2.472 92 V HA 0.465 4.399 4.120 -0.555 -0.147 0.290 92 V C -0.622 175.110 176.094 -0.604 0.000 1.037 92 V CA -1.513 60.481 62.300 -0.510 0.000 0.908 92 V CB 1.079 32.527 31.823 -0.624 0.000 0.985 92 V HN 0.032 8.133 8.190 -0.148 0.000 0.454 93 V N 6.664 126.214 119.914 -0.607 0.000 2.495 93 V HA 0.175 4.021 4.120 -0.458 0.000 0.298 93 V C -1.534 174.221 176.094 -0.566 0.000 1.031 93 V CA -1.276 60.732 62.300 -0.486 0.000 0.871 93 V CB 2.101 33.794 31.823 -0.216 0.000 0.988 93 V HN 0.608 8.446 8.190 -0.587 0.000 0.432 94 Y N 6.481 126.668 120.300 -0.189 0.000 2.335 94 Y HA 0.261 4.717 4.550 -0.157 0.000 0.323 94 Y C -2.050 173.782 175.900 -0.114 0.000 1.224 94 Y CA -1.540 56.464 58.100 -0.159 0.000 1.241 94 Y CB -0.125 38.188 38.460 -0.244 0.000 1.235 94 Y HN 0.309 8.376 8.280 -0.355 0.000 0.492 95 P HA -0.186 4.451 4.420 -0.147 -0.305 0.269 95 P C -0.607 176.734 177.300 0.068 0.000 1.217 95 P CA 0.141 63.233 63.100 -0.013 0.000 0.783 95 P CB 0.501 32.192 31.700 -0.016 0.000 0.898 96 C N -5.538 113.772 119.300 0.017 0.000 4.259 96 C HA -0.371 4.179 4.460 0.149 0.000 0.294 96 C C -1.309 173.768 174.990 0.144 0.000 1.459 96 C CA 1.727 60.814 59.018 0.115 0.000 2.016 96 C CB -1.971 25.853 27.740 0.140 0.000 1.274 96 C HN 0.385 8.570 8.230 -0.075 0.000 0.792 97 E N -2.439 117.818 120.200 0.096 0.000 2.412 97 E HA 0.268 4.721 4.350 0.172 0.000 0.279 97 E C -2.418 174.249 176.600 0.111 0.000 0.984 97 E CA -0.558 55.927 56.400 0.141 0.000 0.788 97 E CB 3.923 33.735 29.700 0.187 0.000 1.277 97 E HN -0.468 7.843 8.360 -0.028 0.033 0.455 98 T N 3.411 118.059 114.554 0.155 0.000 2.886 98 T HA 0.566 5.006 4.350 0.150 0.000 0.292 98 T C -1.011 173.759 174.700 0.116 0.000 1.012 98 T CA -0.766 61.434 62.100 0.166 0.000 0.982 98 T CB 1.882 70.897 68.868 0.245 0.000 1.018 98 T HN 0.089 8.425 8.240 0.159 0.000 0.451 99 E N 5.657 125.911 120.200 0.091 0.000 2.336 99 E HA 0.425 4.812 4.350 0.063 0.000 0.267 99 E C -1.432 175.201 176.600 0.055 0.000 0.906 99 E CA -1.410 55.031 56.400 0.069 0.000 0.781 99 E CB 3.909 33.645 29.700 0.061 0.000 1.261 99 E HN 0.047 8.472 8.360 0.107 0.000 0.436 100 M N 0.020 119.636 119.600 0.026 0.000 2.247 100 M HA 0.062 4.481 4.480 -0.100 0.000 0.326 100 M C -0.895 175.517 176.300 0.186 0.000 1.134 100 M CA 0.932 56.231 55.300 -0.002 0.000 1.136 100 M CB 1.345 33.904 32.600 -0.068 0.000 1.454 100 M HN 0.348 8.655 8.290 0.029 0.000 0.467 101 F N 0.260 120.219 119.950 0.016 0.000 2.123 101 F HA 0.334 4.940 4.527 0.131 0.000 0.207 101 F C -2.014 173.792 175.800 0.009 0.000 1.198 101 F CA -0.887 57.183 58.000 0.117 0.000 1.265 101 F CB 2.603 41.802 39.000 0.331 0.000 1.722 101 F HN -0.287 8.120 8.300 0.177 0.000 0.351 102 I N -8.969 111.253 120.570 -0.581 0.000 2.957 102 I HA 0.841 4.745 4.170 -0.662 -0.131 0.310 102 I C -2.645 173.155 176.117 -0.529 0.000 1.063 102 I CA -2.563 58.252 61.300 -0.807 0.000 1.033 102 I CB 4.288 41.482 38.000 -1.344 0.000 1.230 102 I HN -0.535 7.635 8.210 -0.068 0.000 0.447 103 E N 0.972 120.858 120.200 -0.524 0.000 2.383 103 E HA 0.760 5.106 4.350 -0.342 -0.202 0.275 103 E C -0.579 175.769 176.600 -0.420 0.000 0.918 103 E CA -2.540 53.633 56.400 -0.378 0.000 0.764 103 E CB 4.127 33.694 29.700 -0.220 0.000 1.252 103 E HN 0.063 7.969 8.360 -0.569 0.113 0.449 104 G N 2.345 110.955 108.800 -0.316 0.000 2.342 104 G HA2 -0.299 3.538 3.960 -0.204 0.000 0.220 104 G HA3 -0.299 3.606 3.960 -0.349 -0.155 0.220 104 G C -2.496 172.241 174.900 -0.272 0.000 1.243 104 G CA -0.486 44.441 45.100 -0.288 0.000 1.083 104 G HN -0.014 8.138 8.290 -0.231 0.000 0.500 105 R N 1.387 121.738 120.500 -0.247 0.000 2.349 105 R HA 0.185 4.450 4.340 -0.125 0.000 0.299 105 R C -0.915 175.236 176.300 -0.248 0.000 1.027 105 R CA -0.405 55.587 56.100 -0.179 0.000 0.958 105 R CB 1.473 31.709 30.300 -0.108 0.000 1.047 105 R HN 0.386 8.424 8.270 -0.252 0.080 0.468 106 V N 3.395 123.196 119.914 -0.188 0.000 2.435 106 V HA 0.033 3.977 4.120 -0.292 0.000 0.290 106 V C -1.513 174.613 176.094 0.053 0.000 1.030 106 V CA -0.640 61.534 62.300 -0.210 0.000 0.881 106 V CB 1.573 33.130 31.823 -0.444 0.000 0.983 106 V HN 0.066 8.199 8.190 -0.096 0.000 0.445 107 N N 7.003 125.797 118.700 0.157 0.000 2.430 107 N HA 0.047 4.942 4.740 0.258 0.000 0.290 107 N C -0.802 174.925 175.510 0.360 0.000 1.063 107 N CA -0.836 52.359 53.050 0.242 0.000 0.883 107 N CB 1.871 40.439 38.487 0.135 0.000 1.465 107 N HN 0.236 8.690 8.380 0.124 0.000 0.493 108 G N 3.088 112.116 108.800 0.379 0.000 2.329 108 G HA2 -0.449 3.596 3.960 0.142 0.000 0.204 108 G HA3 -0.449 3.619 3.960 0.180 0.000 0.204 108 G C -1.955 173.170 174.900 0.374 0.000 0.435 108 G CA 0.761 46.019 45.100 0.263 0.000 0.977 108 G HN 0.290 8.792 8.290 0.353 0.000 0.366 109 F N -0.822 119.206 119.950 0.130 0.000 2.645 109 F HA 0.777 5.407 4.527 0.046 -0.076 0.310 109 F C -2.117 173.696 175.800 0.021 0.000 1.102 109 F CA -2.937 55.112 58.000 0.082 0.000 0.952 109 F CB 3.095 42.209 39.000 0.190 0.000 1.326 109 F HN -0.548 7.602 8.300 -0.249 0.000 0.456 110 K N 1.443 121.815 120.400 -0.046 0.000 2.270 110 K HA 0.421 4.609 4.320 -0.220 0.000 0.255 110 K C -1.139 175.455 176.600 -0.010 0.000 0.936 110 K CA -1.128 55.092 56.287 -0.111 0.000 0.809 110 K CB 3.309 35.757 32.500 -0.087 0.000 1.131 110 K HN 0.882 9.020 8.250 -0.002 0.111 0.427 111 S N 2.822 118.523 115.700 0.002 0.000 2.454 111 S HA 0.209 4.726 4.470 0.079 0.000 0.306 111 S C -1.116 173.460 174.600 -0.040 0.000 1.100 111 S CA -0.410 57.824 58.200 0.055 0.000 1.087 111 S CB 1.645 64.942 63.200 0.160 0.000 1.019 111 S HN 0.323 8.591 8.310 -0.070 0.000 0.480 112 K N 7.567 127.934 120.400 -0.055 0.000 2.541 112 K HA 0.287 4.547 4.320 -0.101 0.000 0.250 112 K C -2.189 174.357 176.600 -0.091 0.000 0.950 112 K CA -0.368 55.872 56.287 -0.079 0.000 0.805 112 K CB 2.287 34.755 32.500 -0.052 0.000 1.166 112 K HN 0.381 8.608 8.250 -0.040 0.000 0.430 113 M N 2.653 122.178 119.600 -0.125 0.000 2.727 113 M HA 0.694 5.321 4.480 -0.026 -0.162 0.300 113 M C -1.208 175.186 176.300 0.157 0.000 1.246 113 M CA -1.119 54.150 55.300 -0.051 0.000 0.835 113 M CB 4.258 36.734 32.600 -0.206 0.000 1.755 113 M HN 0.192 8.379 8.290 -0.172 0.000 0.473 114 D N -0.413 120.190 120.400 0.338 0.000 2.665 114 D HA 0.181 5.060 4.640 0.398 0.000 0.287 114 D C -2.156 174.216 176.300 0.119 0.000 1.266 114 D CA -0.791 53.374 54.000 0.274 0.000 0.830 114 D CB 3.792 44.633 40.800 0.067 0.000 1.356 114 D HN 0.090 8.637 8.370 0.294 0.000 0.437 115 A N 0.893 123.659 122.820 -0.090 0.000 2.709 115 A HA 0.458 4.733 4.320 -0.075 0.000 0.332 115 A C -0.805 176.753 177.584 -0.043 0.000 1.241 115 A CA -1.134 50.801 52.037 -0.170 0.000 0.782 115 A CB 0.575 19.274 19.000 -0.502 0.000 1.109 115 A HN 0.223 8.323 8.150 -0.083 0.000 0.472 116 L N 2.041 123.306 121.223 0.070 0.000 2.379 116 L HA 0.446 4.802 4.340 0.028 0.000 0.269 116 L C -1.824 175.161 176.870 0.190 0.000 1.084 116 L CA -3.209 51.670 54.840 0.064 0.000 0.802 116 L CB 0.666 42.659 42.059 -0.109 0.000 1.175 116 L HN -0.370 7.962 8.230 0.170 0.000 0.448 117 P HA 0.008 4.452 4.420 0.039 0.000 0.276 117 P C -0.582 176.735 177.300 0.029 0.000 1.230 117 P CA -1.198 61.946 63.100 0.073 0.000 0.776 117 P CB 0.478 32.205 31.700 0.044 0.000 0.888 118 L N 3.136 124.306 121.223 -0.089 0.000 2.894 118 L HA -0.300 4.041 4.340 0.002 0.000 0.286 118 L C 0.357 177.272 176.870 0.076 0.000 1.077 118 L CA 0.854 55.646 54.840 -0.080 0.000 1.070 118 L CB -2.127 39.673 42.059 -0.432 0.000 1.470 118 L HN -0.224 7.879 8.230 -0.211 0.000 0.452 119 S N 3.757 119.552 115.700 0.159 0.000 2.617 119 S HA -0.081 4.448 4.470 0.099 0.000 0.255 119 S C 1.256 175.949 174.600 0.154 0.000 1.318 119 S CA 0.000 58.286 58.200 0.143 0.000 0.978 119 S CB 1.063 64.358 63.200 0.157 0.000 0.961 119 S HN -0.358 8.318 8.310 0.210 -0.240 0.582 120 E N 1.070 121.334 120.200 0.107 0.000 2.209 120 E HA -0.414 3.981 4.350 0.076 0.000 0.196 120 E C 1.508 178.153 176.600 0.075 0.000 0.993 120 E CA 3.124 59.572 56.400 0.080 0.000 0.819 120 E CB -0.291 29.441 29.700 0.053 0.000 0.745 120 E HN 0.569 8.983 8.360 0.091 0.000 0.477 121 E N 0.024 120.289 120.200 0.107 0.000 2.118 121 E HA -0.362 4.022 4.350 0.056 0.000 0.195 121 E C 1.828 178.429 176.600 0.002 0.000 0.992 121 E CA 2.047 58.502 56.400 0.092 0.000 0.804 121 E CB -1.027 28.782 29.700 0.180 0.000 0.741 121 E HN -0.140 8.270 8.360 0.131 0.029 0.458 122 Y N 1.639 121.880 120.300 -0.098 0.000 2.165 122 Y HA -0.406 3.669 4.550 -0.793 0.000 0.286 122 Y C 1.470 177.264 175.900 -0.177 0.000 1.155 122 Y CA 3.372 61.293 58.100 -0.299 0.000 1.164 122 Y CB -0.032 38.358 38.460 -0.117 0.000 0.978 122 Y HN -0.264 8.030 8.280 0.237 0.129 0.513 123 R N -2.996 117.386 120.500 -0.196 0.000 2.091 123 R HA -0.474 3.633 4.340 -0.388 0.000 0.238 123 R C 2.374 178.520 176.300 -0.258 0.000 1.136 123 R CA 3.264 59.214 56.100 -0.250 0.000 0.959 123 R CB -0.606 29.654 30.300 -0.066 0.000 0.856 123 R HN -0.675 7.529 8.270 0.036 0.087 0.437 124 Q N -1.751 117.947 119.800 -0.170 0.000 2.119 124 Q HA -0.246 4.019 4.340 -0.124 0.000 0.201 124 Q C 2.245 178.134 176.000 -0.186 0.000 0.972 124 Q CA 2.561 58.283 55.803 -0.135 0.000 0.847 124 Q CB -0.318 28.383 28.738 -0.062 0.000 0.903 124 Q HN -0.516 7.603 8.270 -0.118 0.081 0.433 125 H N 0.560 119.414 119.070 -0.359 0.000 2.422 125 H HA -0.356 4.057 4.556 -0.238 0.000 0.298 125 H C 2.240 177.358 175.328 -0.351 0.000 1.098 125 H CA 3.476 59.290 56.048 -0.390 0.000 1.315 125 H CB 0.012 29.335 29.762 -0.732 0.000 1.382 125 H HN -0.142 7.915 8.280 -0.226 0.087 0.523 126 Q N -2.138 117.340 119.800 -0.536 0.000 2.135 126 Q HA -0.406 3.632 4.340 -0.503 0.000 0.204 126 Q C 2.187 177.978 176.000 -0.348 0.000 0.981 126 Q CA 2.802 58.324 55.803 -0.469 0.000 0.856 126 Q CB -0.213 28.290 28.738 -0.392 0.000 0.902 126 Q HN -0.306 7.540 8.270 -0.509 0.119 0.425 127 A N -2.058 120.596 122.820 -0.276 0.000 1.930 127 A HA -0.210 4.103 4.320 -0.159 -0.087 0.217 127 A C 1.565 179.034 177.584 -0.191 0.000 1.175 127 A CA 2.639 54.563 52.037 -0.188 0.000 0.627 127 A CB -0.591 18.327 19.000 -0.136 0.000 0.815 127 A HN -0.551 7.314 8.150 -0.275 0.121 0.443 128 E N -1.913 118.138 120.200 -0.249 0.000 2.153 128 E HA -0.251 4.022 4.350 -0.128 0.000 0.194 128 E C 1.773 178.242 176.600 -0.218 0.000 0.988 128 E CA 2.227 58.504 56.400 -0.205 0.000 0.811 128 E CB -0.590 28.994 29.700 -0.193 0.000 0.746 128 E HN 0.130 8.199 8.360 -0.301 0.110 0.466 129 K N -3.079 117.120 120.400 -0.335 0.000 2.097 129 K HA -0.266 3.945 4.320 -0.181 0.000 0.206 129 K C -0.438 176.084 176.600 -0.130 0.000 1.049 129 K CA 2.164 58.312 56.287 -0.233 0.000 0.933 129 K CB 0.371 32.712 32.500 -0.264 0.000 0.717 129 K HN -0.520 7.331 8.250 -0.479 0.111 0.442 130 D N -7.279 113.043 120.400 -0.130 0.000 2.653 130 D HA 0.062 4.662 4.640 -0.067 0.000 0.258 130 D C -2.387 173.865 176.300 -0.081 0.000 1.252 130 D CA -0.747 53.202 54.000 -0.084 0.000 0.777 130 D CB 2.061 42.822 40.800 -0.066 0.000 1.339 130 D HN -0.895 7.267 8.370 -0.167 0.108 0.422 131 K N 0.000 120.365 120.400 -0.058 0.000 2.780 131 K HA 0.000 4.286 4.320 -0.057 0.000 0.191 131 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 131 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 131 K HN 0.000 8.221 8.250 -0.048 0.000 0.543