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 1xdx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEGVDPAVEE AAFVADDVSN IIKESIDAVL QNQQYSEAKV SQWTSSCLEH DATA SEQUENCE CIKRLTALNK PFKYVVTCII MQKNGAGLHT AASCWWDSTT DGSRTVRWEN DATA SEQUENCE KSMYCICTVF GLAI 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 0.065 120.269 120.200 0.007 0.000 2.941 2 E HA 0.127 4.482 4.350 0.008 0.000 0.180 2 E C 1.623 178.229 176.600 0.010 0.000 1.130 2 E CA 0.273 56.679 56.400 0.009 0.000 1.243 2 E CB 1.216 30.923 29.700 0.013 0.000 1.582 2 E HN 0.063 8.427 8.360 0.007 0.000 0.499 3 G N 1.647 110.453 108.800 0.010 0.000 4.148 3 G HA2 -0.328 3.637 3.960 0.008 0.000 0.221 3 G HA3 -0.328 3.637 3.960 0.008 0.000 0.221 3 G C -0.459 174.448 174.900 0.013 0.000 1.373 3 G CA 1.021 46.126 45.100 0.009 0.000 0.940 3 G HN 0.046 8.342 8.290 0.011 0.000 0.610 4 V N 2.250 122.173 119.914 0.016 0.000 2.960 4 V HA 0.082 4.216 4.120 0.024 0.000 0.315 4 V C -2.776 173.337 176.094 0.030 0.000 1.087 4 V CA -1.061 61.253 62.300 0.022 0.000 0.982 4 V CB 2.913 34.748 31.823 0.019 0.000 1.039 4 V HN -0.102 8.025 8.190 0.014 0.071 0.437 5 D N 2.942 123.370 120.400 0.046 0.000 2.441 5 D HA 0.321 4.986 4.640 0.042 0.000 0.287 5 D C -2.517 173.824 176.300 0.069 0.000 1.198 5 D CA -2.992 51.044 54.000 0.059 0.000 0.894 5 D CB 2.375 43.231 40.800 0.093 0.000 1.070 5 D HN 0.056 8.455 8.370 0.049 0.000 0.499 6 P HA 0.486 5.155 4.420 0.075 -0.204 0.301 6 P C -0.931 176.379 177.300 0.016 0.000 1.385 6 P CA -0.937 62.191 63.100 0.047 0.000 0.902 6 P CB 0.037 31.757 31.700 0.033 0.000 0.965 7 A N 3.799 126.625 122.820 0.011 0.000 2.771 7 A HA -0.468 3.848 4.320 -0.141 -0.080 0.294 7 A C -0.077 177.452 177.584 -0.092 0.000 1.500 7 A CA 1.240 53.221 52.037 -0.094 0.000 0.829 7 A CB -1.563 17.351 19.000 -0.144 0.000 0.998 7 A HN 0.370 8.560 8.150 0.067 0.000 0.526 8 V N -3.936 115.950 119.914 -0.047 0.000 2.407 8 V HA -0.331 3.765 4.120 -0.040 0.000 0.248 8 V C 0.714 176.766 176.094 -0.070 0.000 1.055 8 V CA 2.750 65.023 62.300 -0.044 0.000 1.049 8 V CB 0.030 31.843 31.823 -0.016 0.000 0.662 8 V HN -0.447 7.739 8.190 -0.015 -0.005 0.455 9 E N -0.932 119.210 120.200 -0.098 0.000 3.037 9 E HA 0.168 4.461 4.350 -0.096 0.000 0.220 9 E C -1.520 174.987 176.600 -0.155 0.000 1.142 9 E CA -1.466 54.864 56.400 -0.116 0.000 0.888 9 E CB 0.012 29.635 29.700 -0.127 0.000 1.329 9 E HN -0.469 8.163 8.360 -0.096 -0.329 0.409 10 E N 1.392 121.487 120.200 -0.175 0.000 2.390 10 E HA -0.099 4.243 4.350 -0.322 -0.185 0.261 10 E C 0.040 176.535 176.600 -0.176 0.000 1.076 10 E CA 0.492 56.745 56.400 -0.246 0.000 0.905 10 E CB 0.937 30.467 29.700 -0.284 0.000 0.984 10 E HN -0.026 8.244 8.360 -0.150 0.000 0.427 11 A N 3.359 126.064 122.820 -0.192 0.000 2.322 11 A HA 0.201 4.476 4.320 -0.074 0.000 0.327 11 A C -1.550 175.984 177.584 -0.082 0.000 1.134 11 A CA -0.548 51.426 52.037 -0.106 0.000 0.831 11 A CB 1.074 20.029 19.000 -0.075 0.000 1.288 11 A HN 0.197 8.242 8.150 -0.279 -0.062 0.472 12 A N 0.769 123.578 122.820 -0.019 0.000 6.287 12 A HA -0.218 4.131 4.320 0.048 0.000 0.311 12 A C -1.378 176.255 177.584 0.083 0.000 1.942 12 A CA 1.816 53.868 52.037 0.025 0.000 0.855 12 A CB -0.408 18.591 19.000 -0.001 0.000 1.191 12 A HN 0.262 8.405 8.150 -0.012 0.000 0.418 13 F N 0.546 120.456 119.950 -0.067 0.000 2.708 13 F HA 0.178 4.660 4.527 -0.074 0.000 0.344 13 F C -0.348 175.420 175.800 -0.053 0.000 1.447 13 F CA -0.862 57.101 58.000 -0.063 0.000 1.140 13 F CB 0.233 39.202 39.000 -0.051 0.000 1.657 13 F HN 0.140 8.523 8.300 0.138 0.000 0.598 14 V N 3.259 123.104 119.914 -0.114 0.000 3.178 14 V HA -0.165 3.947 4.120 -0.014 0.000 0.306 14 V C -0.528 175.504 176.094 -0.104 0.000 1.107 14 V CA 0.263 62.516 62.300 -0.078 0.000 1.195 14 V CB 0.142 31.917 31.823 -0.080 0.000 0.993 14 V HN -0.033 8.060 8.190 -0.161 0.000 0.493 15 A N 4.369 127.171 122.820 -0.028 0.000 2.448 15 A HA -0.140 4.198 4.320 0.030 0.000 0.239 15 A C 0.532 178.077 177.584 -0.066 0.000 1.080 15 A CA 0.194 52.223 52.037 -0.014 0.000 0.779 15 A CB 0.759 19.762 19.000 0.006 0.000 1.026 15 A HN 0.032 8.175 8.150 -0.011 0.000 0.499 16 D N 1.479 121.849 120.400 -0.050 0.000 2.104 16 D HA -0.346 4.232 4.640 -0.103 0.000 0.194 16 D C 2.413 178.681 176.300 -0.053 0.000 0.994 16 D CA 4.497 58.459 54.000 -0.064 0.000 0.830 16 D CB -0.060 40.720 40.800 -0.034 0.000 0.959 16 D HN 0.444 8.807 8.370 -0.013 0.000 0.452 17 D N -1.053 119.322 120.400 -0.042 0.000 2.092 17 D HA -0.221 4.391 4.640 -0.046 0.000 0.193 17 D C 2.157 178.423 176.300 -0.056 0.000 0.994 17 D CA 3.440 57.410 54.000 -0.048 0.000 0.828 17 D CB -0.024 40.746 40.800 -0.051 0.000 0.963 17 D HN -0.038 8.313 8.370 -0.032 0.000 0.450 18 V N -1.787 118.094 119.914 -0.055 0.000 2.591 18 V HA -0.237 3.841 4.120 -0.068 0.000 0.249 18 V C 1.638 177.719 176.094 -0.021 0.000 1.053 18 V CA 1.718 63.989 62.300 -0.049 0.000 1.068 18 V CB -0.535 31.264 31.823 -0.040 0.000 0.689 18 V HN -0.240 7.921 8.190 -0.048 0.000 0.462 19 S N 1.374 117.048 115.700 -0.042 0.000 2.368 19 S HA -0.380 4.078 4.470 -0.019 0.000 0.225 19 S C 1.679 176.273 174.600 -0.008 0.000 1.030 19 S CA 3.839 62.010 58.200 -0.049 0.000 0.999 19 S CB -0.270 62.843 63.200 -0.146 0.000 0.844 19 S HN 0.585 8.754 8.310 -0.059 0.105 0.459 20 N N 1.957 120.644 118.700 -0.023 0.000 2.135 20 N HA -0.191 4.550 4.740 0.002 0.000 0.186 20 N C 1.753 177.274 175.510 0.019 0.000 1.027 20 N CA 2.606 55.653 53.050 -0.005 0.000 0.849 20 N CB -0.476 37.998 38.487 -0.022 0.000 1.002 20 N HN -0.283 8.073 8.380 -0.041 0.000 0.425 21 I N 0.431 121.002 120.570 0.001 0.000 2.127 21 I HA -0.523 3.644 4.170 -0.005 0.000 0.241 21 I C 2.151 178.284 176.117 0.028 0.000 1.075 21 I CA 4.415 65.714 61.300 -0.002 0.000 1.334 21 I CB -0.273 37.703 38.000 -0.039 0.000 1.040 21 I HN -0.983 7.217 8.210 -0.017 0.000 0.405 22 I N -0.248 120.358 120.570 0.060 0.000 2.163 22 I HA -0.553 3.635 4.170 0.030 0.000 0.243 22 I C 1.287 177.502 176.117 0.163 0.000 1.085 22 I CA 4.267 65.628 61.300 0.102 0.000 1.347 22 I CB 0.112 38.228 38.000 0.195 0.000 1.044 22 I HN -0.193 8.046 8.210 0.048 0.000 0.408 23 K N -0.843 119.753 120.400 0.327 0.000 2.025 23 K HA -0.430 4.410 4.320 0.866 0.000 0.207 23 K C 2.425 179.143 176.600 0.196 0.000 1.049 23 K CA 4.179 60.748 56.287 0.471 0.000 0.933 23 K CB -0.244 32.461 32.500 0.343 0.000 0.714 23 K HN -0.491 7.911 8.250 0.253 0.000 0.438 24 E N -1.015 119.243 120.200 0.098 0.000 2.130 24 E HA -0.343 4.032 4.350 0.042 0.000 0.196 24 E C 2.514 179.113 176.600 -0.001 0.000 0.998 24 E CA 3.502 59.925 56.400 0.039 0.000 0.806 24 E CB -0.335 29.378 29.700 0.022 0.000 0.738 24 E HN 0.473 8.774 8.360 0.093 0.115 0.459 25 S N -0.433 115.258 115.700 -0.016 0.000 2.355 25 S HA -0.255 4.205 4.470 -0.017 0.000 0.222 25 S C 1.646 176.142 174.600 -0.174 0.000 1.031 25 S CA 3.485 61.649 58.200 -0.059 0.000 0.993 25 S CB -0.354 62.821 63.200 -0.041 0.000 0.859 25 S HN -0.291 7.919 8.310 0.009 0.105 0.453 26 I N 3.148 123.549 120.570 -0.283 0.000 2.208 26 I HA -0.411 3.463 4.170 -0.493 0.000 0.245 26 I C 1.711 177.640 176.117 -0.313 0.000 1.097 26 I CA 4.049 65.061 61.300 -0.480 0.000 1.363 26 I CB -0.003 37.348 38.000 -1.082 0.000 1.051 26 I HN -0.056 7.940 8.210 -0.237 0.072 0.413 27 D N -1.050 119.261 120.400 -0.148 0.000 2.158 27 D HA -0.391 4.199 4.640 -0.083 0.000 0.197 27 D C 1.705 177.922 176.300 -0.137 0.000 0.995 27 D CA 3.520 57.466 54.000 -0.091 0.000 0.846 27 D CB -0.077 40.717 40.800 -0.010 0.000 0.941 27 D HN 0.061 8.384 8.370 -0.079 0.000 0.456 28 A N -1.328 121.410 122.820 -0.136 0.000 1.911 28 A HA -0.011 4.244 4.320 -0.108 0.000 0.212 28 A C 2.240 179.696 177.584 -0.212 0.000 1.189 28 A CA 2.503 54.462 52.037 -0.129 0.000 0.639 28 A CB 0.066 19.032 19.000 -0.057 0.000 0.839 28 A HN -0.851 7.105 8.150 -0.123 0.121 0.449 29 V N -0.692 119.053 119.914 -0.282 0.000 3.141 29 V HA -0.251 3.669 4.120 -0.334 0.000 0.265 29 V C 0.578 176.356 176.094 -0.528 0.000 1.126 29 V CA 3.298 65.383 62.300 -0.358 0.000 1.141 29 V CB -0.268 31.344 31.823 -0.353 0.000 0.743 29 V HN 0.731 8.639 8.190 -0.255 0.129 0.492 30 L N -5.129 115.730 121.223 -0.607 0.000 2.653 30 L HA 0.083 3.350 4.340 -1.789 0.000 0.230 30 L C 0.763 177.222 176.870 -0.686 0.000 1.055 30 L CA 0.868 55.103 54.840 -1.008 0.000 0.880 30 L CB -0.105 41.462 42.059 -0.820 0.000 1.195 30 L HN -0.034 7.869 8.230 -0.439 0.064 0.492 31 Q N -2.789 116.791 119.800 -0.366 0.000 2.408 31 Q HA -0.097 4.123 4.340 -0.199 0.000 0.205 31 Q C 1.081 177.002 176.000 -0.131 0.000 0.919 31 Q CA 1.246 56.926 55.803 -0.205 0.000 0.932 31 Q CB 1.065 29.727 28.738 -0.128 0.000 1.058 31 Q HN -0.561 7.413 8.270 -0.324 0.102 0.517 32 N N -0.459 118.155 118.700 -0.142 0.000 2.091 32 N HA -0.296 4.415 4.740 -0.048 0.000 0.193 32 N C 0.309 175.810 175.510 -0.015 0.000 1.021 32 N CA 2.395 55.406 53.050 -0.066 0.000 0.862 32 N CB -0.178 38.271 38.487 -0.063 0.000 1.018 32 N HN -0.119 8.005 8.380 -0.209 0.131 0.429 33 Q N -1.711 118.096 119.800 0.010 0.000 3.017 33 Q HA 0.159 4.532 4.340 0.056 0.000 0.299 33 Q C -1.391 174.682 176.000 0.121 0.000 1.046 33 Q CA -0.770 55.082 55.803 0.080 0.000 0.821 33 Q CB 2.540 31.357 28.738 0.131 0.000 1.481 33 Q HN -0.619 7.627 8.270 -0.031 0.006 0.494 34 Q N -0.655 119.241 119.800 0.161 0.000 2.318 34 Q HA -0.063 4.383 4.340 0.177 0.000 0.222 34 Q C -0.132 176.096 176.000 0.380 0.000 1.003 34 Q CA 0.090 56.018 55.803 0.208 0.000 0.936 34 Q CB 0.602 29.433 28.738 0.153 0.000 1.204 34 Q HN 0.216 8.567 8.270 0.135 0.000 0.524 35 Y N 2.057 122.527 120.300 0.284 0.000 2.713 35 Y HA -0.225 4.878 4.550 0.923 0.000 0.341 35 Y C -1.030 174.957 175.900 0.144 0.000 1.167 35 Y CA 1.324 59.675 58.100 0.419 0.000 1.503 35 Y CB -0.022 38.602 38.460 0.273 0.000 1.199 35 Y HN 0.151 8.679 8.280 0.414 0.000 0.525 36 S N 7.729 123.231 115.700 -0.330 0.000 2.519 36 S HA 0.159 4.542 4.470 -0.145 0.000 0.309 36 S C -0.728 173.414 174.600 -0.764 0.000 1.100 36 S CA -0.901 57.059 58.200 -0.400 0.000 1.059 36 S CB 2.527 65.564 63.200 -0.272 0.000 1.008 36 S HN 0.126 8.129 8.310 -0.512 0.000 0.478 37 E N 7.441 127.379 120.200 -0.438 0.000 2.077 37 E HA -0.473 3.559 4.350 -0.529 0.000 0.193 37 E C 1.260 177.613 176.600 -0.411 0.000 0.989 37 E CA 3.753 59.913 56.400 -0.400 0.000 0.800 37 E CB -0.154 29.451 29.700 -0.158 0.000 0.746 37 E HN 0.707 8.936 8.360 -0.218 0.000 0.452 38 A N -4.643 117.980 122.820 -0.328 0.000 2.019 38 A HA -0.181 4.007 4.320 -0.220 0.000 0.219 38 A C 1.976 179.330 177.584 -0.383 0.000 1.164 38 A CA 2.592 54.463 52.037 -0.276 0.000 0.644 38 A CB -0.689 18.197 19.000 -0.191 0.000 0.805 38 A HN 0.096 8.073 8.150 -0.276 0.007 0.449 39 K N -3.086 116.934 120.400 -0.634 0.000 2.361 39 K HA 0.064 4.055 4.320 -0.549 0.000 0.194 39 K C 1.635 177.414 176.600 -1.369 0.000 1.032 39 K CA 0.563 56.298 56.287 -0.919 0.000 1.048 39 K CB -0.257 31.612 32.500 -1.053 0.000 0.842 39 K HN -0.628 7.055 8.250 -0.673 0.163 0.526 40 V N -0.349 118.805 119.914 -1.266 0.000 2.546 40 V HA -0.413 2.887 4.120 -1.367 0.000 0.254 40 V C 0.962 176.860 176.094 -0.327 0.000 1.076 40 V CA 3.417 65.157 62.300 -0.933 0.000 1.087 40 V CB -0.731 30.717 31.823 -0.624 0.000 0.674 40 V HN 0.142 7.514 8.190 -1.054 0.186 0.470 41 S N -3.752 111.775 115.700 -0.288 0.000 2.545 41 S HA 0.032 4.470 4.470 -0.053 0.000 0.232 41 S C 1.776 176.327 174.600 -0.082 0.000 1.070 41 S CA 0.896 59.024 58.200 -0.119 0.000 0.923 41 S CB 1.241 64.378 63.200 -0.105 0.000 0.806 41 S HN -0.417 7.621 8.310 -0.385 0.041 0.506 42 Q N 2.781 122.494 119.800 -0.146 0.000 2.167 42 Q HA -0.180 4.130 4.340 -0.051 0.000 0.202 42 Q C 1.917 177.928 176.000 0.018 0.000 0.970 42 Q CA 2.561 58.316 55.803 -0.081 0.000 0.855 42 Q CB -0.487 28.179 28.738 -0.119 0.000 0.911 42 Q HN -0.420 7.637 8.270 -0.248 0.064 0.438 43 W N 0.136 121.356 121.300 -0.133 0.000 2.292 43 W HA -0.233 4.324 4.660 -0.172 0.000 0.330 43 W C 2.641 179.057 176.519 -0.171 0.000 1.264 43 W CA 3.110 60.357 57.345 -0.163 0.000 1.235 43 W CB -1.380 27.976 29.460 -0.173 0.000 1.164 43 W HN 0.843 8.823 8.180 -0.091 0.145 0.461 44 T N -2.221 112.409 114.554 0.126 0.000 2.897 44 T HA -0.389 3.910 4.350 -0.085 0.000 0.271 44 T C 1.913 176.604 174.700 -0.015 0.000 1.084 44 T CA 4.551 66.647 62.100 -0.006 0.000 1.123 44 T CB -0.699 68.172 68.868 0.004 0.000 0.865 44 T HN 0.259 8.621 8.240 0.203 0.000 0.496 45 S N 0.962 116.665 115.700 0.006 0.000 2.387 45 S HA -0.215 4.260 4.470 0.008 0.000 0.226 45 S C 2.070 176.673 174.600 0.005 0.000 1.026 45 S CA 3.158 61.361 58.200 0.005 0.000 0.972 45 S CB -0.009 63.192 63.200 0.002 0.000 0.814 45 S HN -0.809 7.347 8.310 0.023 0.167 0.477 46 S N 3.278 118.965 115.700 -0.023 0.000 2.406 46 S HA -0.218 4.265 4.470 0.023 0.000 0.228 46 S C 1.654 176.176 174.600 -0.130 0.000 1.020 46 S CA 4.404 62.557 58.200 -0.078 0.000 0.965 46 S CB -0.005 63.085 63.200 -0.183 0.000 0.798 46 S HN -0.004 8.200 8.310 -0.012 0.099 0.488 47 C N 1.856 121.075 119.300 -0.135 0.000 2.440 47 C HA -0.319 4.056 4.460 -0.141 0.000 0.278 47 C C 1.271 176.256 174.990 -0.007 0.000 1.295 47 C CA 4.320 63.267 59.018 -0.119 0.000 1.738 47 C CB -0.212 27.409 27.740 -0.198 0.000 1.987 47 C HN -0.139 7.912 8.230 -0.111 0.112 0.492 48 L N -1.490 119.736 121.223 0.006 0.000 2.083 48 L HA -0.331 4.034 4.340 0.042 0.000 0.209 48 L C 2.107 179.027 176.870 0.085 0.000 1.083 48 L CA 3.048 57.915 54.840 0.045 0.000 0.752 48 L CB -0.658 41.425 42.059 0.040 0.000 0.899 48 L HN -0.330 7.794 8.230 -0.014 0.098 0.433 49 E N -0.844 119.426 120.200 0.117 0.000 2.158 49 E HA -0.276 4.135 4.350 0.101 0.000 0.191 49 E C 2.387 179.086 176.600 0.165 0.000 0.982 49 E CA 2.936 59.423 56.400 0.145 0.000 0.823 49 E CB 0.057 29.858 29.700 0.168 0.000 0.766 49 E HN -0.426 7.884 8.360 0.105 0.113 0.468 50 H N -1.249 117.816 119.070 -0.008 0.000 2.547 50 H HA -0.075 4.475 4.556 -0.011 0.000 0.266 50 H C 0.590 175.903 175.328 -0.025 0.000 0.988 50 H CA 1.578 57.614 56.048 -0.019 0.000 1.147 50 H CB 0.109 29.850 29.762 -0.035 0.000 1.365 50 H HN 0.384 8.655 8.280 0.326 0.205 0.589 51 C N -2.365 116.990 119.300 0.091 0.000 2.469 51 C HA 0.027 4.496 4.460 0.015 0.000 0.309 51 C C 0.888 175.892 174.990 0.023 0.000 1.385 51 C CA -0.042 58.998 59.018 0.036 0.000 1.890 51 C CB 1.355 29.116 27.740 0.034 0.000 2.245 51 C HN -0.478 7.609 8.230 0.107 0.208 0.530 52 I N 2.083 122.702 120.570 0.082 0.000 2.202 52 I HA -0.422 3.882 4.170 0.224 0.000 0.242 52 I C 1.328 177.516 176.117 0.118 0.000 1.091 52 I CA 3.193 64.587 61.300 0.157 0.000 1.368 52 I CB -0.365 37.736 38.000 0.170 0.000 1.058 52 I HN 0.070 8.334 8.210 0.091 0.000 0.410 53 K N -1.451 118.981 120.400 0.053 0.000 2.152 53 K HA -0.290 4.052 4.320 0.037 0.000 0.206 53 K C 2.731 179.325 176.600 -0.010 0.000 1.048 53 K CA 2.994 59.288 56.287 0.011 0.000 0.933 53 K CB -0.775 31.691 32.500 -0.057 0.000 0.721 53 K HN -0.279 8.000 8.250 0.048 0.000 0.447 54 R N -0.937 119.545 120.500 -0.030 0.000 2.075 54 R HA -0.218 4.093 4.340 -0.049 0.000 0.226 54 R C 2.035 178.282 176.300 -0.088 0.000 1.114 54 R CA 2.793 58.861 56.100 -0.054 0.000 0.972 54 R CB -0.714 29.555 30.300 -0.052 0.000 0.869 54 R HN -0.210 8.028 8.270 -0.020 0.020 0.437 55 L N -2.368 118.760 121.223 -0.157 0.000 2.187 55 L HA -0.275 3.857 4.340 -0.347 0.000 0.213 55 L C 1.915 178.706 176.870 -0.131 0.000 1.100 55 L CA 3.014 57.631 54.840 -0.372 0.000 0.765 55 L CB -0.535 40.911 42.059 -1.023 0.000 0.904 55 L HN 0.022 8.177 8.230 -0.126 0.000 0.437 56 T N -2.293 112.309 114.554 0.081 0.000 2.904 56 T HA -0.158 4.351 4.350 0.265 0.000 0.267 56 T C 0.967 175.697 174.700 0.050 0.000 1.059 56 T CA 2.747 64.941 62.100 0.156 0.000 1.137 56 T CB -0.325 68.631 68.868 0.146 0.000 0.879 56 T HN -0.342 7.816 8.240 0.063 0.120 0.467 57 A N 0.966 123.789 122.820 0.004 0.000 1.930 57 A HA -0.082 4.237 4.320 -0.003 0.000 0.217 57 A C 1.015 178.581 177.584 -0.030 0.000 1.175 57 A CA 2.124 54.153 52.037 -0.014 0.000 0.627 57 A CB -0.054 18.930 19.000 -0.026 0.000 0.815 57 A HN -0.587 7.453 8.150 -0.005 0.107 0.443 58 L N -4.150 117.039 121.223 -0.055 0.000 2.270 58 L HA 0.009 4.313 4.340 -0.061 0.000 0.210 58 L C 0.037 176.853 176.870 -0.091 0.000 1.104 58 L CA 0.521 55.315 54.840 -0.076 0.000 0.804 58 L CB -0.043 41.953 42.059 -0.105 0.000 0.937 58 L HN -0.234 7.859 8.230 -0.066 0.098 0.450 59 N N -2.259 116.398 118.700 -0.072 0.000 2.686 59 N HA -0.366 4.424 4.740 0.007 -0.045 0.261 59 N C -1.483 173.868 175.510 -0.265 0.000 1.001 59 N CA 1.121 54.115 53.050 -0.093 0.000 0.764 59 N CB -2.360 36.087 38.487 -0.067 0.000 0.898 59 N HN -0.201 7.958 8.380 -0.042 0.196 0.544 60 K N -0.248 120.010 120.400 -0.237 0.000 2.545 60 K HA 0.185 4.214 4.320 -0.485 0.000 0.291 60 K C -2.839 173.662 176.600 -0.164 0.000 1.093 60 K CA -1.180 54.936 56.287 -0.285 0.000 1.012 60 K CB 1.356 33.725 32.500 -0.218 0.000 1.354 60 K HN -0.793 7.354 8.250 -0.171 0.000 0.460 61 P HA 0.042 4.361 4.420 -0.168 0.000 0.317 61 P C -1.194 176.094 177.300 -0.019 0.000 1.316 61 P CA -0.457 62.630 63.100 -0.022 0.000 0.744 61 P CB 0.534 32.353 31.700 0.198 0.000 1.521 62 F N -2.651 117.438 119.950 0.231 0.000 2.287 62 F HA -0.059 4.601 4.527 0.221 0.000 0.276 62 F C 0.368 176.170 175.800 0.004 0.000 1.047 62 F CA 1.749 59.848 58.000 0.165 0.000 1.194 62 F CB 0.541 39.583 39.000 0.070 0.000 1.118 62 F HN -0.034 8.614 8.300 0.581 0.000 0.556 63 K N -0.335 120.200 120.400 0.225 0.000 2.285 63 K HA 0.158 4.329 4.320 -0.248 0.000 0.286 63 K C -1.781 174.861 176.600 0.071 0.000 1.072 63 K CA -0.602 55.675 56.287 -0.018 0.000 0.913 63 K CB -0.368 32.163 32.500 0.051 0.000 1.067 63 K HN -0.100 8.368 8.250 0.364 0.000 0.479 64 Y N -0.817 119.556 120.300 0.123 0.000 2.504 64 Y HA 0.830 5.675 4.550 0.160 -0.198 0.344 64 Y C -1.240 174.733 175.900 0.122 0.000 1.023 64 Y CA -2.668 55.510 58.100 0.130 0.000 1.020 64 Y CB 2.955 41.477 38.460 0.103 0.000 1.282 64 Y HN -0.330 7.484 8.280 -0.776 0.000 0.454 65 V N 1.158 121.269 119.914 0.328 0.000 2.732 65 V HA 0.341 4.553 4.120 0.154 0.000 0.310 65 V C -1.173 175.084 176.094 0.271 0.000 1.053 65 V CA -1.975 60.458 62.300 0.222 0.000 0.957 65 V CB 1.881 33.754 31.823 0.083 0.000 1.018 65 V HN 0.954 9.259 8.190 0.399 0.124 0.452 66 V N 3.368 123.395 119.914 0.188 0.000 2.398 66 V HA 0.423 4.670 4.120 0.211 0.000 0.282 66 V C -0.917 175.250 176.094 0.123 0.000 1.014 66 V CA -0.908 61.496 62.300 0.173 0.000 0.838 66 V CB 1.373 33.285 31.823 0.148 0.000 1.018 66 V HN 0.126 8.396 8.190 0.134 0.000 0.432 67 T N 7.348 121.991 114.554 0.148 0.000 2.916 67 T HA 0.445 4.839 4.350 0.073 0.000 0.292 67 T C -2.082 172.691 174.700 0.121 0.000 1.055 67 T CA -2.519 59.645 62.100 0.106 0.000 1.009 67 T CB 2.773 71.689 68.868 0.080 0.000 1.118 67 T HN 0.781 9.150 8.240 0.216 0.000 0.497 68 C N 0.522 119.875 119.300 0.089 0.000 3.170 68 C HA 0.397 4.988 4.460 0.127 -0.054 0.319 68 C C -2.150 172.888 174.990 0.080 0.000 1.260 68 C CA -2.694 56.378 59.018 0.091 0.000 1.374 68 C CB 4.084 31.853 27.740 0.048 0.000 1.739 68 C HN 0.033 8.304 8.230 0.068 0.000 0.479 69 I N 1.958 122.586 120.570 0.096 0.000 2.498 69 I HA 0.313 4.523 4.170 0.066 0.000 0.290 69 I C -1.575 174.600 176.117 0.096 0.000 1.032 69 I CA -1.024 60.327 61.300 0.085 0.000 1.073 69 I CB 4.310 42.363 38.000 0.089 0.000 1.251 69 I HN 0.985 9.152 8.210 0.119 0.114 0.426 70 I N 3.255 123.871 120.570 0.077 0.000 2.342 70 I HA 0.267 4.507 4.170 0.116 0.000 0.291 70 I C -0.876 175.294 176.117 0.090 0.000 1.010 70 I CA -0.344 61.008 61.300 0.088 0.000 1.308 70 I CB 0.698 38.731 38.000 0.056 0.000 1.400 70 I HN 0.241 8.486 8.210 0.058 0.000 0.488 71 M N 8.065 127.741 119.600 0.127 0.000 2.208 71 M HA 0.217 4.752 4.480 0.092 0.000 0.352 71 M C -1.728 174.608 176.300 0.061 0.000 1.137 71 M CA -1.231 54.144 55.300 0.124 0.000 1.091 71 M CB 0.775 33.519 32.600 0.241 0.000 1.309 71 M HN 0.827 9.117 8.290 0.161 0.096 0.408 72 Q N 5.673 125.493 119.800 0.033 0.000 2.262 72 Q HA -0.308 4.042 4.340 0.017 0.000 0.272 72 Q C -0.641 175.340 176.000 -0.031 0.000 1.076 72 Q CA 1.257 57.064 55.803 0.007 0.000 0.905 72 Q CB 0.219 28.962 28.738 0.009 0.000 1.182 72 Q HN 0.381 8.673 8.270 0.038 0.000 0.390 73 K N 2.898 123.246 120.400 -0.087 0.000 1.550 73 K HA -0.447 3.766 4.320 -0.179 0.000 0.655 73 K C -0.386 176.103 176.600 -0.185 0.000 1.846 73 K CA 1.639 57.844 56.287 -0.136 0.000 1.076 73 K CB -1.283 31.183 32.500 -0.056 0.000 1.876 73 K HN -0.242 7.967 8.250 -0.069 0.000 0.594 74 N N -3.307 115.331 118.700 -0.103 0.000 2.463 74 N HA 0.022 4.829 4.740 0.112 0.000 0.183 74 N C 0.982 176.530 175.510 0.064 0.000 1.064 74 N CA 1.226 54.294 53.050 0.031 0.000 0.879 74 N CB 0.089 38.626 38.487 0.084 0.000 1.148 74 N HN 0.174 8.506 8.380 -0.080 0.000 0.451 75 G N -1.082 107.735 108.800 0.027 0.000 2.448 75 G HA2 -0.088 3.897 3.960 0.041 0.000 0.218 75 G HA3 -0.088 3.885 3.960 0.021 0.000 0.218 75 G C -0.280 174.639 174.900 0.031 0.000 1.135 75 G CA -0.124 44.994 45.100 0.031 0.000 0.784 75 G HN -0.287 8.005 8.290 0.004 0.000 0.543 76 A N 1.228 124.063 122.820 0.024 0.000 2.511 76 A HA -0.025 4.309 4.320 0.023 0.000 0.242 76 A C 0.045 177.648 177.584 0.032 0.000 1.069 76 A CA 0.137 52.189 52.037 0.025 0.000 0.763 76 A CB 0.517 19.528 19.000 0.018 0.000 1.001 76 A HN -0.343 7.788 8.150 0.015 0.028 0.498 77 G N 2.010 110.829 108.800 0.032 0.000 2.325 77 G HA2 0.233 4.204 3.960 0.018 0.000 0.298 77 G HA3 0.233 4.223 3.960 0.050 0.000 0.298 77 G C -1.285 173.628 174.900 0.021 0.000 1.134 77 G CA -0.201 44.918 45.100 0.031 0.000 0.876 77 G HN 0.029 8.338 8.290 0.032 0.000 0.452 78 L N 3.476 124.679 121.223 -0.034 0.000 2.438 78 L HA 0.296 4.652 4.340 0.026 0.000 0.270 78 L C -1.397 175.386 176.870 -0.144 0.000 0.972 78 L CA 0.418 55.239 54.840 -0.032 0.000 0.831 78 L CB 1.451 43.505 42.059 -0.008 0.000 1.273 78 L HN 0.111 8.286 8.230 -0.092 0.000 0.405 79 H N 4.173 123.274 119.070 0.051 0.000 3.083 79 H HA 0.347 4.935 4.556 0.054 0.000 0.339 79 H C -0.838 174.518 175.328 0.046 0.000 1.020 79 H CA -0.173 55.904 56.048 0.049 0.000 1.360 79 H CB 2.676 32.463 29.762 0.041 0.000 1.811 79 H HN 0.100 8.452 8.280 0.121 0.000 0.493 80 T N 4.317 118.996 114.554 0.209 0.000 2.918 80 T HA 0.208 4.624 4.350 0.110 0.000 0.286 80 T C -1.343 173.430 174.700 0.121 0.000 1.026 80 T CA -0.359 61.821 62.100 0.134 0.000 1.031 80 T CB 1.058 69.993 68.868 0.112 0.000 1.046 80 T HN -0.028 8.355 8.240 0.239 0.000 0.479 81 A N 3.077 125.946 122.820 0.082 0.000 2.449 81 A HA 0.273 4.638 4.320 0.074 0.000 0.302 81 A C -1.792 175.824 177.584 0.053 0.000 1.048 81 A CA -0.054 52.021 52.037 0.063 0.000 0.708 81 A CB 1.542 20.565 19.000 0.040 0.000 1.274 81 A HN 0.067 8.259 8.150 0.070 0.000 0.410 82 A N 2.577 125.431 122.820 0.057 0.000 2.485 82 A HA 0.211 4.547 4.320 0.027 0.000 0.285 82 A C -0.997 176.618 177.584 0.051 0.000 1.045 82 A CA 0.212 52.276 52.037 0.046 0.000 0.792 82 A CB 1.046 20.077 19.000 0.051 0.000 1.307 82 A HN -0.025 8.164 8.150 0.066 0.000 0.406 83 S N 2.772 118.489 115.700 0.029 0.000 2.474 83 S HA 0.258 4.752 4.470 0.041 0.000 0.321 83 S C -0.142 174.463 174.600 0.008 0.000 1.080 83 S CA -0.654 57.559 58.200 0.023 0.000 1.106 83 S CB 0.168 63.374 63.200 0.009 0.000 0.984 83 S HN 0.007 8.327 8.310 0.016 0.000 0.464 84 C N 6.015 125.327 119.300 0.019 0.000 2.358 84 C HA 0.152 4.623 4.460 0.019 0.000 0.354 84 C C 0.024 174.992 174.990 -0.037 0.000 1.183 84 C CA -0.780 58.252 59.018 0.024 0.000 2.150 84 C CB 1.279 29.061 27.740 0.070 0.000 2.361 84 C HN 0.169 8.425 8.230 0.043 0.000 0.535 85 W N 2.960 124.098 121.300 -0.270 0.000 1.711 85 W HA -0.054 4.090 4.660 -0.860 0.000 0.463 85 W C -0.949 175.361 176.519 -0.348 0.000 2.053 85 W CA -0.515 56.519 57.345 -0.518 0.000 2.290 85 W CB 0.451 29.697 29.460 -0.357 0.000 1.607 85 W HN -0.057 8.214 8.180 0.150 0.000 0.789 86 W N 0.070 121.277 121.300 -0.156 0.000 2.315 86 W HA -0.069 4.517 4.660 -0.124 0.000 0.316 86 W C -0.977 175.559 176.519 0.028 0.000 1.211 86 W CA -0.120 57.118 57.345 -0.178 0.000 1.201 86 W CB 0.366 29.566 29.460 -0.433 0.000 1.184 86 W HN -0.223 7.320 8.180 -1.062 0.000 0.544 87 D N 2.653 123.225 120.400 0.288 0.000 2.540 87 D HA -0.025 4.725 4.640 0.184 0.000 0.194 87 D C -0.711 175.684 176.300 0.159 0.000 1.291 87 D CA 0.046 54.167 54.000 0.202 0.000 1.158 87 D CB 0.743 41.660 40.800 0.196 0.000 1.474 87 D HN 0.040 8.595 8.370 0.308 0.000 0.578 88 S N 1.284 117.055 115.700 0.117 0.000 2.402 88 S HA -0.138 4.390 4.470 0.096 0.000 0.229 88 S C 1.237 175.890 174.600 0.089 0.000 1.021 88 S CA 1.840 60.093 58.200 0.088 0.000 0.974 88 S CB 0.576 63.806 63.200 0.049 0.000 0.800 88 S HN 0.269 8.643 8.310 0.105 0.000 0.484 89 T N 0.541 115.148 114.554 0.089 0.000 2.708 89 T HA -0.181 4.213 4.350 0.074 0.000 0.266 89 T C -0.699 174.066 174.700 0.108 0.000 1.037 89 T CA 3.070 65.221 62.100 0.084 0.000 1.146 89 T CB -0.170 68.739 68.868 0.069 0.000 0.865 89 T HN -0.079 8.193 8.240 0.090 0.022 0.435 90 T N -2.394 112.234 114.554 0.125 0.000 3.855 90 T HA 0.141 4.584 4.350 0.154 0.000 0.306 90 T C -1.328 173.486 174.700 0.190 0.000 1.575 90 T CA -1.495 60.697 62.100 0.153 0.000 1.214 90 T CB -1.812 67.139 68.868 0.139 0.000 1.262 90 T HN -0.415 7.899 8.240 0.123 0.000 0.883 91 D N 2.184 122.685 120.400 0.168 0.000 2.620 91 D HA 0.155 4.920 4.640 0.209 0.000 0.252 91 D C -1.201 175.164 176.300 0.107 0.000 1.207 91 D CA -0.361 53.733 54.000 0.157 0.000 0.884 91 D CB 2.098 42.970 40.800 0.121 0.000 1.262 91 D HN -0.666 7.738 8.370 0.146 0.053 0.552 92 G N 3.853 112.684 108.800 0.052 0.000 3.584 92 G HA2 0.012 3.959 3.960 -0.021 0.000 0.152 92 G HA3 0.012 4.107 3.960 -0.019 -0.147 0.152 92 G C -1.250 173.471 174.900 -0.299 0.000 1.298 92 G CA 0.683 45.746 45.100 -0.061 0.000 0.935 92 G HN -0.079 8.259 8.290 0.081 0.000 0.516 93 S N 2.087 117.287 115.700 -0.834 0.000 3.442 93 S HA -0.374 2.491 4.470 -2.676 0.000 0.444 93 S C -1.426 172.843 174.600 -0.550 0.000 0.738 93 S CA 0.710 58.050 58.200 -1.433 0.000 1.342 93 S CB 0.105 62.652 63.200 -1.089 0.000 1.270 93 S HN 0.059 7.887 8.310 -0.804 0.000 0.695 94 R N 5.317 125.593 120.500 -0.374 0.000 2.422 94 R HA 0.312 4.581 4.340 -0.118 0.000 0.307 94 R C -1.498 174.775 176.300 -0.046 0.000 1.004 94 R CA -1.787 54.231 56.100 -0.137 0.000 0.882 94 R CB 1.290 31.546 30.300 -0.073 0.000 1.164 94 R HN -0.104 7.809 8.270 -0.427 0.100 0.489 95 T N 3.116 117.660 114.554 -0.016 0.000 2.928 95 T HA 0.069 4.609 4.350 0.109 -0.124 0.284 95 T C -1.392 173.321 174.700 0.021 0.000 1.008 95 T CA -0.941 61.192 62.100 0.054 0.000 1.057 95 T CB 1.073 69.984 68.868 0.072 0.000 1.018 95 T HN 0.322 8.541 8.240 -0.036 0.000 0.493 96 V N 2.756 122.713 119.914 0.072 0.000 2.925 96 V HA 0.217 4.364 4.120 -0.209 -0.153 0.311 96 V C -2.146 173.925 176.094 -0.038 0.000 1.104 96 V CA -2.538 59.674 62.300 -0.146 0.000 0.954 96 V CB 4.528 36.079 31.823 -0.453 0.000 1.022 96 V HN 0.268 8.470 8.190 0.201 0.109 0.427 97 R N 4.546 124.912 120.500 -0.223 0.000 2.360 97 R HA 0.297 4.903 4.340 0.248 -0.116 0.318 97 R C -0.860 175.390 176.300 -0.084 0.000 0.950 97 R CA -0.643 55.455 56.100 -0.004 0.000 0.837 97 R CB 1.880 32.151 30.300 -0.047 0.000 1.165 97 R HN 0.371 8.507 8.270 -0.360 -0.082 0.458 98 W N 4.727 126.043 121.300 0.026 0.000 2.438 98 W HA 0.273 4.939 4.660 0.010 0.000 0.324 98 W C -0.761 175.817 176.519 0.098 0.000 1.119 98 W CA -0.836 56.530 57.345 0.034 0.000 1.221 98 W CB 2.364 31.836 29.460 0.019 0.000 1.253 98 W HN 0.911 9.431 8.180 0.752 0.111 0.555 99 E N -1.133 119.241 120.200 0.290 0.000 2.356 99 E HA 0.471 5.077 4.350 0.426 0.000 0.275 99 E C -0.855 175.878 176.600 0.220 0.000 0.904 99 E CA -0.974 55.614 56.400 0.314 0.000 0.757 99 E CB 4.166 34.026 29.700 0.265 0.000 1.232 99 E HN 0.136 8.627 8.360 0.218 0.000 0.442 100 N N 2.552 121.375 118.700 0.205 0.000 2.979 100 N HA 0.245 5.117 4.740 0.110 -0.066 0.247 100 N C -0.006 175.565 175.510 0.101 0.000 1.012 100 N CA 1.287 54.414 53.050 0.128 0.000 1.061 100 N CB 2.297 40.849 38.487 0.110 0.000 1.677 100 N HN 0.016 8.541 8.380 0.243 0.000 0.558 101 K N -3.669 116.783 120.400 0.088 0.000 2.665 101 K HA 0.287 4.641 4.320 0.056 0.000 0.197 101 K C 0.352 176.968 176.600 0.027 0.000 1.463 101 K CA 1.357 57.671 56.287 0.045 0.000 1.107 101 K CB 1.301 33.799 32.500 -0.003 0.000 1.584 101 K HN 0.007 8.314 8.250 0.096 0.000 0.558 102 S N -2.104 113.568 115.700 -0.045 0.000 3.369 102 S HA -0.011 4.367 4.470 -0.154 0.000 0.251 102 S C -0.520 173.738 174.600 -0.569 0.000 1.093 102 S CA 0.473 58.548 58.200 -0.209 0.000 0.952 102 S CB 1.230 64.342 63.200 -0.146 0.000 0.965 102 S HN -0.673 7.771 8.310 -0.023 -0.148 0.436 103 M N 4.059 123.504 119.600 -0.257 0.000 2.238 103 M HA -0.120 4.162 4.480 -0.330 0.000 0.350 103 M C -1.426 174.799 176.300 -0.125 0.000 1.321 103 M CA 1.133 56.317 55.300 -0.194 0.000 1.097 103 M CB 0.977 33.671 32.600 0.157 0.000 1.713 103 M HN -0.613 7.625 8.290 -0.086 0.000 0.455 104 Y N 3.940 124.321 120.300 0.136 0.000 2.420 104 Y HA 0.552 5.326 4.550 0.151 -0.133 0.334 104 Y C -0.509 175.481 175.900 0.151 0.000 1.094 104 Y CA -3.073 55.109 58.100 0.136 0.000 1.126 104 Y CB 2.409 40.929 38.460 0.099 0.000 1.217 104 Y HN 0.411 8.577 8.280 -0.191 0.000 0.462 105 C N 0.394 119.909 119.300 0.359 0.000 2.442 105 C HA 0.373 4.963 4.460 0.217 0.000 0.335 105 C C -1.430 173.766 174.990 0.344 0.000 1.134 105 C CA -1.190 57.988 59.018 0.266 0.000 1.344 105 C CB 1.953 29.792 27.740 0.166 0.000 1.956 105 C HN 0.899 9.379 8.230 0.417 0.000 0.438 106 I N 5.617 126.349 120.570 0.271 0.000 2.385 106 I HA 0.871 5.496 4.170 0.440 -0.191 0.294 106 I C -2.113 174.167 176.117 0.271 0.000 0.988 106 I CA -1.970 59.514 61.300 0.307 0.000 1.265 106 I CB 2.773 40.891 38.000 0.197 0.000 1.388 106 I HN 0.902 9.238 8.210 0.210 0.000 0.480 107 C N 9.711 129.254 119.300 0.404 0.000 2.446 107 C HA 0.462 5.144 4.460 0.179 -0.115 0.329 107 C C -1.927 173.248 174.990 0.309 0.000 1.166 107 C CA -1.800 57.383 59.018 0.274 0.000 1.341 107 C CB 2.753 30.534 27.740 0.069 0.000 1.970 107 C HN 1.086 9.575 8.230 0.617 0.111 0.452 108 T N 9.067 123.762 114.554 0.236 0.000 2.807 108 T HA 0.679 5.322 4.350 0.184 -0.182 0.279 108 T C -1.377 173.476 174.700 0.255 0.000 0.993 108 T CA -1.181 61.054 62.100 0.224 0.000 0.970 108 T CB 1.863 70.878 68.868 0.245 0.000 0.950 108 T HN 1.093 9.355 8.240 0.215 0.107 0.441 109 V N 7.890 127.913 119.914 0.182 0.000 2.370 109 V HA 0.442 4.865 4.120 0.264 -0.145 0.279 109 V C -1.129 175.071 176.094 0.176 0.000 1.029 109 V CA -1.578 60.842 62.300 0.199 0.000 0.870 109 V CB 0.857 32.752 31.823 0.120 0.000 0.984 109 V HN 1.027 9.201 8.190 0.118 0.087 0.451 110 F N 7.373 127.395 119.950 0.119 0.000 2.335 110 F HA 0.220 4.893 4.527 0.105 -0.083 0.365 110 F C -0.329 175.560 175.800 0.149 0.000 1.122 110 F CA -0.584 57.487 58.000 0.119 0.000 1.151 110 F CB 1.058 40.123 39.000 0.108 0.000 1.282 110 F HN 1.004 9.487 8.300 0.505 0.121 0.513 111 G N 5.221 114.127 108.800 0.178 0.000 2.519 111 G HA2 0.109 4.224 3.960 0.259 0.000 0.306 111 G HA3 0.109 4.143 3.960 0.124 0.000 0.306 111 G C -1.454 173.566 174.900 0.200 0.000 0.965 111 G CA -0.396 44.818 45.100 0.190 0.000 1.291 111 G HN 0.213 8.528 8.290 0.042 0.000 0.450 112 L N 5.405 126.775 121.223 0.245 0.000 2.275 112 L HA 0.116 4.571 4.340 0.191 0.000 0.288 112 L C -0.432 176.555 176.870 0.195 0.000 1.046 112 L CA -1.529 53.435 54.840 0.206 0.000 0.805 112 L CB 0.366 42.540 42.059 0.192 0.000 1.193 112 L HN 0.026 8.429 8.230 0.287 0.000 0.426 113 A N 6.444 129.361 122.820 0.162 0.000 2.981 113 A HA 0.073 4.522 4.320 0.216 0.000 0.280 113 A C -1.318 176.336 177.584 0.116 0.000 1.743 113 A CA -0.346 51.786 52.037 0.159 0.000 1.430 113 A CB -1.674 17.398 19.000 0.120 0.000 1.085 113 A HN 0.423 8.660 8.150 0.145 0.000 0.597 114 I N 0.000 120.650 120.570 0.134 0.000 2.984 114 I HA 0.000 4.200 4.170 0.050 0.000 0.288 114 I CA 0.000 61.320 61.300 0.034 0.000 1.566 114 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 114 I HN 0.000 8.303 8.210 0.220 0.039 0.494