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 2kkv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENSGAYTFE TIAREWHESN KRWSEDHRSR VLRYLELYIF PHIGSSDIRQ DATA SEQUENCE LKTSHLLAPI KEVDTSGKHD VAQRLQQRVT AIMRYAVQND YIDSNPASDM DATA SEQUENCE AGALSTTKAR HYPLEHHHHH H 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 4.468 4.480 -0.020 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 E N 3.271 123.460 120.200 -0.019 0.000 2.031 2 E HA -0.181 4.157 4.350 -0.020 0.000 0.193 2 E C 0.135 176.723 176.600 -0.019 0.000 0.994 2 E CA 1.442 57.831 56.400 -0.018 0.000 0.800 2 E CB 0.394 30.085 29.700 -0.015 0.000 0.752 2 E HN 0.286 8.636 8.360 -0.017 0.000 0.447 3 N N 1.163 119.853 118.700 -0.016 0.000 2.402 3 N HA -0.024 4.706 4.740 -0.016 0.000 0.259 3 N C -1.176 174.323 175.510 -0.017 0.000 1.167 3 N CA 0.091 53.132 53.050 -0.015 0.000 0.949 3 N CB -0.265 38.216 38.487 -0.010 0.000 1.212 3 N HN -0.153 8.218 8.380 -0.015 0.000 0.493 4 S N 3.584 119.269 115.700 -0.025 0.000 2.465 4 S HA -0.080 4.365 4.470 -0.041 0.000 0.280 4 S C 0.635 175.220 174.600 -0.024 0.000 1.232 4 S CA 0.870 59.047 58.200 -0.038 0.000 1.066 4 S CB -0.129 63.038 63.200 -0.055 0.000 0.929 4 S HN 0.057 8.352 8.310 -0.025 0.000 0.494 5 G N 3.161 111.957 108.800 -0.006 0.000 2.361 5 G HA2 -0.164 3.832 3.960 0.060 0.000 0.305 5 G HA3 -0.164 3.815 3.960 0.032 0.000 0.305 5 G C -2.041 172.912 174.900 0.088 0.000 1.367 5 G CA -0.055 45.071 45.100 0.045 0.000 0.951 5 G HN -0.387 7.897 8.290 -0.010 0.000 0.615 6 A N -3.426 119.467 122.820 0.121 0.000 2.872 6 A HA -0.350 4.006 4.320 0.059 0.000 0.273 6 A C -0.853 176.785 177.584 0.091 0.000 1.442 6 A CA 0.424 52.507 52.037 0.077 0.000 0.801 6 A CB -1.296 17.720 19.000 0.027 0.000 1.031 6 A HN 0.081 8.313 8.150 0.136 0.000 0.582 7 Y N -3.582 116.688 120.300 -0.050 0.000 2.471 7 Y HA -0.012 4.481 4.550 -0.095 0.000 0.286 7 Y C -1.111 174.752 175.900 -0.062 0.000 1.188 7 Y CA -1.383 56.671 58.100 -0.078 0.000 1.286 7 Y CB -0.584 37.823 38.460 -0.089 0.000 1.072 7 Y HN -0.144 8.412 8.280 0.496 0.022 0.517 8 T N -2.770 111.546 114.554 -0.396 0.000 2.689 8 T HA -0.115 3.787 4.350 -0.747 0.000 0.308 8 T C 0.422 175.023 174.700 -0.165 0.000 1.021 8 T CA -1.861 59.987 62.100 -0.420 0.000 0.973 8 T CB 1.783 70.524 68.868 -0.211 0.000 1.113 8 T HN -0.806 7.238 8.240 -0.144 0.110 0.522 9 F N 0.559 120.378 119.950 -0.218 0.000 2.250 9 F HA -0.409 4.098 4.527 -0.035 0.000 0.301 9 F C 1.529 177.318 175.800 -0.018 0.000 1.077 9 F CA 3.519 61.466 58.000 -0.089 0.000 1.348 9 F CB 0.240 39.154 39.000 -0.143 0.000 1.040 9 F HN 0.507 8.818 8.300 0.018 0.000 0.509 10 E N -2.418 117.836 120.200 0.091 0.000 2.038 10 E HA -0.397 4.028 4.350 0.124 0.000 0.195 10 E C 2.327 178.876 176.600 -0.085 0.000 1.000 10 E CA 3.309 59.735 56.400 0.043 0.000 0.803 10 E CB -0.426 29.294 29.700 0.033 0.000 0.750 10 E HN 0.225 8.583 8.360 0.074 0.046 0.448 11 T N 1.318 115.808 114.554 -0.106 0.000 2.904 11 T HA -0.258 4.004 4.350 -0.146 0.000 0.267 11 T C 1.503 176.078 174.700 -0.209 0.000 1.059 11 T CA 3.563 65.578 62.100 -0.141 0.000 1.137 11 T CB -0.170 68.640 68.868 -0.097 0.000 0.879 11 T HN -0.769 7.420 8.240 -0.085 0.000 0.467 12 I N -0.377 120.066 120.570 -0.212 0.000 2.361 12 I HA -0.361 3.707 4.170 -0.169 0.000 0.251 12 I C 1.228 177.130 176.117 -0.358 0.000 1.133 12 I CA 1.857 63.030 61.300 -0.212 0.000 1.413 12 I CB -1.402 36.504 38.000 -0.157 0.000 1.073 12 I HN -0.674 7.402 8.210 -0.190 0.019 0.424 13 A N -1.804 120.769 122.820 -0.413 0.000 1.969 13 A HA -0.318 3.655 4.320 -0.578 0.000 0.218 13 A C 1.830 178.699 177.584 -1.192 0.000 1.169 13 A CA 3.200 54.830 52.037 -0.679 0.000 0.635 13 A CB -0.755 18.082 19.000 -0.272 0.000 0.810 13 A HN -0.547 7.395 8.150 -0.325 0.014 0.445 14 R N -2.257 117.845 120.500 -0.662 0.000 2.115 14 R HA -0.256 3.770 4.340 -0.523 0.000 0.226 14 R C 1.708 177.731 176.300 -0.461 0.000 1.100 14 R CA 2.563 58.364 56.100 -0.500 0.000 0.980 14 R CB -0.713 29.416 30.300 -0.284 0.000 0.875 14 R HN -0.619 7.235 8.270 -0.463 0.138 0.445 15 E N -1.398 118.528 120.200 -0.456 0.000 2.038 15 E HA -0.293 3.962 4.350 -0.160 0.000 0.195 15 E C 2.072 178.545 176.600 -0.212 0.000 1.000 15 E CA 2.741 58.983 56.400 -0.264 0.000 0.803 15 E CB -0.605 28.984 29.700 -0.186 0.000 0.750 15 E HN -0.332 7.612 8.360 -0.481 0.128 0.448 16 W N -6.219 114.964 121.300 -0.196 0.000 2.584 16 W HA -0.109 4.447 4.660 -0.173 0.000 0.264 16 W C 1.953 178.414 176.519 -0.096 0.000 1.264 16 W CA 0.202 57.407 57.345 -0.232 0.000 1.306 16 W CB -1.049 28.066 29.460 -0.574 0.000 1.110 16 W HN -0.894 6.787 8.180 -0.832 0.000 0.606 17 H N 3.449 122.217 119.070 -0.504 0.000 2.423 17 H HA -0.304 4.282 4.556 0.050 0.000 0.297 17 H C 1.687 176.932 175.328 -0.137 0.000 1.075 17 H CA 4.361 60.218 56.048 -0.318 0.000 1.342 17 H CB 0.539 29.915 29.762 -0.643 0.000 1.395 17 H HN -0.671 6.892 8.280 -1.020 0.105 0.530 18 E N -0.831 119.326 120.200 -0.072 0.000 2.409 18 E HA -0.131 4.218 4.350 -0.002 0.000 0.198 18 E C 1.056 177.581 176.600 -0.126 0.000 1.024 18 E CA 1.922 58.294 56.400 -0.047 0.000 0.861 18 E CB -1.440 28.256 29.700 -0.007 0.000 0.788 18 E HN 0.159 8.435 8.360 -0.100 0.024 0.521 19 S N -0.787 114.821 115.700 -0.154 0.000 2.603 19 S HA -0.090 4.113 4.470 -0.446 0.000 0.220 19 S C -0.558 173.936 174.600 -0.177 0.000 0.967 19 S CA 0.284 58.327 58.200 -0.260 0.000 0.920 19 S CB 0.217 63.308 63.200 -0.183 0.000 0.773 19 S HN -0.685 7.520 8.310 -0.083 0.055 0.529 20 N N 0.839 119.415 118.700 -0.206 0.000 2.422 20 N HA -0.375 4.186 4.740 -0.396 -0.059 0.289 20 N C -1.236 174.200 175.510 -0.124 0.000 1.385 20 N CA 1.140 54.059 53.050 -0.217 0.000 0.639 20 N CB -0.936 37.481 38.487 -0.116 0.000 0.914 20 N HN 0.030 8.045 8.380 -0.255 0.212 0.516 21 K N 3.240 123.552 120.400 -0.147 0.000 2.287 21 K HA 0.098 4.411 4.320 -0.011 0.000 0.199 21 K C -1.022 175.510 176.600 -0.113 0.000 1.061 21 K CA 0.448 56.703 56.287 -0.053 0.000 0.976 21 K CB 1.257 33.774 32.500 0.028 0.000 0.898 21 K HN 0.344 8.423 8.250 -0.285 0.000 0.492 22 R N -2.268 118.115 120.500 -0.195 0.000 2.817 22 R HA 0.157 4.220 4.340 -0.462 0.000 0.268 22 R C -1.701 174.434 176.300 -0.274 0.000 1.027 22 R CA -1.248 54.612 56.100 -0.399 0.000 0.928 22 R CB 1.977 31.986 30.300 -0.485 0.000 1.228 22 R HN -0.215 7.916 8.270 -0.232 0.000 0.469 23 W N -1.189 120.154 121.300 0.071 0.000 2.615 23 W HA 0.409 5.109 4.660 0.067 0.000 0.423 23 W C -0.615 175.968 176.519 0.106 0.000 1.666 23 W CA -1.148 56.241 57.345 0.072 0.000 1.717 23 W CB 0.290 29.774 29.460 0.039 0.000 1.696 23 W HN -0.186 6.854 8.180 -1.899 0.000 0.701 24 S N -2.443 113.564 115.700 0.512 0.000 3.482 24 S HA -0.387 4.375 4.470 0.286 -0.122 0.294 24 S C 1.034 175.783 174.600 0.250 0.000 1.244 24 S CA 0.905 59.326 58.200 0.369 0.000 0.911 24 S CB -0.867 62.617 63.200 0.473 0.000 1.070 24 S HN 0.309 8.905 8.310 0.476 0.000 0.614 25 E N -0.454 119.887 120.200 0.234 0.000 2.204 25 E HA -0.344 4.060 4.350 0.090 0.000 0.194 25 E C 0.421 177.086 176.600 0.108 0.000 0.989 25 E CA 2.283 58.780 56.400 0.161 0.000 0.824 25 E CB -0.313 29.565 29.700 0.297 0.000 0.756 25 E HN 0.353 8.836 8.360 0.268 0.037 0.477 26 D N -2.656 117.826 120.400 0.137 0.000 2.149 26 D HA -0.301 4.388 4.640 0.081 0.000 0.198 26 D C 2.116 178.501 176.300 0.141 0.000 0.990 26 D CA 2.545 56.614 54.000 0.114 0.000 0.839 26 D CB -1.011 39.855 40.800 0.109 0.000 0.948 26 D HN 0.435 8.872 8.370 0.161 0.029 0.460 27 H N 0.989 120.085 119.070 0.043 0.000 2.470 27 H HA -0.070 4.499 4.556 0.021 0.000 0.289 27 H C 1.613 176.951 175.328 0.016 0.000 1.033 27 H CA 2.028 58.093 56.048 0.029 0.000 1.331 27 H CB 0.713 30.500 29.762 0.041 0.000 1.414 27 H HN -0.743 7.675 8.280 0.258 0.017 0.545 28 R N -2.695 117.840 120.500 0.057 0.000 2.193 28 R HA -0.244 4.085 4.340 -0.018 0.000 0.229 28 R C 2.079 178.345 176.300 -0.057 0.000 1.110 28 R CA 1.648 57.736 56.100 -0.020 0.000 0.988 28 R CB -1.154 29.118 30.300 -0.048 0.000 0.871 28 R HN -0.480 7.695 8.270 0.106 0.158 0.458 29 S N -0.597 115.073 115.700 -0.050 0.000 2.359 29 S HA -0.281 4.159 4.470 -0.050 0.000 0.224 29 S C 1.203 175.770 174.600 -0.055 0.000 1.035 29 S CA 3.060 61.231 58.200 -0.048 0.000 1.018 29 S CB 0.043 63.226 63.200 -0.028 0.000 0.876 29 S HN -0.417 7.839 8.310 -0.024 0.040 0.448 30 R N -0.400 120.044 120.500 -0.094 0.000 2.080 30 R HA -0.074 4.232 4.340 -0.056 0.000 0.222 30 R C 2.419 178.663 176.300 -0.094 0.000 1.107 30 R CA 2.206 58.246 56.100 -0.100 0.000 0.980 30 R CB 0.343 30.555 30.300 -0.147 0.000 0.879 30 R HN -0.741 7.456 8.270 -0.120 0.000 0.439 31 V N 1.303 121.127 119.914 -0.150 0.000 2.688 31 V HA -0.490 3.587 4.120 -0.072 0.000 0.256 31 V C 1.483 177.598 176.094 0.035 0.000 1.084 31 V CA 3.443 65.700 62.300 -0.073 0.000 1.103 31 V CB -0.372 31.402 31.823 -0.082 0.000 0.688 31 V HN -0.358 7.698 8.190 -0.223 0.000 0.480 32 L N 0.366 121.595 121.223 0.009 0.000 2.043 32 L HA -0.364 3.997 4.340 0.035 0.000 0.212 32 L C 0.980 177.888 176.870 0.063 0.000 1.075 32 L CA 3.374 58.233 54.840 0.031 0.000 0.752 32 L CB -0.553 41.512 42.059 0.010 0.000 0.891 32 L HN -0.070 8.095 8.230 -0.026 0.049 0.432 33 R N -2.367 118.173 120.500 0.067 0.000 2.083 33 R HA -0.449 3.935 4.340 0.074 0.000 0.237 33 R C 2.396 178.777 176.300 0.135 0.000 1.137 33 R CA 3.676 59.829 56.100 0.088 0.000 0.951 33 R CB -0.534 29.813 30.300 0.079 0.000 0.851 33 R HN -0.533 7.753 8.270 0.044 0.009 0.434 34 Y N 0.294 120.613 120.300 0.033 0.000 2.242 34 Y HA -0.256 4.381 4.550 0.145 0.000 0.291 34 Y C 1.510 177.462 175.900 0.087 0.000 1.137 34 Y CA 2.735 60.871 58.100 0.060 0.000 1.181 34 Y CB -0.015 38.420 38.460 -0.042 0.000 0.989 34 Y HN -0.854 7.561 8.280 0.225 0.000 0.527 35 L N -1.049 120.223 121.223 0.082 0.000 1.988 35 L HA -0.372 3.926 4.340 -0.071 0.000 0.207 35 L C 2.042 178.842 176.870 -0.117 0.000 1.071 35 L CA 3.190 58.016 54.840 -0.023 0.000 0.744 35 L CB -0.749 41.328 42.059 0.031 0.000 0.893 35 L HN 0.291 8.515 8.230 0.158 0.101 0.433 36 E N -1.717 118.459 120.200 -0.040 0.000 2.130 36 E HA -0.397 3.858 4.350 -0.159 0.000 0.196 36 E C 2.975 179.549 176.600 -0.043 0.000 0.998 36 E CA 2.967 59.359 56.400 -0.014 0.000 0.806 36 E CB -0.659 29.137 29.700 0.160 0.000 0.738 36 E HN 0.137 8.513 8.360 0.026 0.000 0.459 37 L N -1.375 119.833 121.223 -0.025 0.000 2.093 37 L HA -0.266 4.047 4.340 -0.046 0.000 0.208 37 L C 0.945 177.681 176.870 -0.223 0.000 1.085 37 L CA 2.599 57.391 54.840 -0.080 0.000 0.755 37 L CB -0.073 41.955 42.059 -0.052 0.000 0.904 37 L HN -0.716 7.501 8.230 0.006 0.017 0.435 38 Y N -4.999 115.110 120.300 -0.319 0.000 2.503 38 Y HA -0.193 4.219 4.550 -0.231 0.000 0.278 38 Y C 1.570 177.294 175.900 -0.294 0.000 1.111 38 Y CA 2.962 60.871 58.100 -0.318 0.000 1.270 38 Y CB 0.430 38.603 38.460 -0.478 0.000 1.063 38 Y HN -0.776 7.367 8.280 -0.032 0.118 0.548 39 I N -1.284 119.099 120.570 -0.311 0.000 2.584 39 I HA -0.160 3.841 4.170 -0.283 0.000 0.255 39 I C -0.382 175.389 176.117 -0.576 0.000 1.145 39 I CA 0.660 61.644 61.300 -0.527 0.000 1.462 39 I CB 1.028 38.531 38.000 -0.828 0.000 1.102 39 I HN -0.263 7.745 8.210 -0.337 0.000 0.433 40 F N -1.506 118.411 119.950 -0.055 0.000 2.449 40 F HA 0.381 4.861 4.527 -0.079 0.000 0.329 40 F C -2.111 173.640 175.800 -0.082 0.000 1.245 40 F CA -3.799 54.153 58.000 -0.081 0.000 1.193 40 F CB -1.402 37.533 39.000 -0.108 0.000 1.425 40 F HN -0.630 7.389 8.300 -0.467 0.000 0.544 41 P HA 0.073 4.536 4.420 -0.087 -0.094 0.214 41 P C 0.295 177.626 177.300 0.051 0.000 1.163 41 P CA 1.178 64.262 63.100 -0.027 0.000 0.881 41 P CB 0.628 32.281 31.700 -0.079 0.000 0.775 42 H N -2.929 116.129 119.070 -0.021 0.000 2.586 42 H HA 0.059 4.600 4.556 -0.024 0.000 0.273 42 H C -0.176 175.151 175.328 -0.003 0.000 0.997 42 H CA 0.763 56.802 56.048 -0.015 0.000 1.177 42 H CB 0.466 30.221 29.762 -0.013 0.000 1.471 42 H HN 0.262 8.636 8.280 0.157 0.000 0.538 43 I N -8.425 112.172 120.570 0.045 0.000 4.050 43 I HA 0.332 4.467 4.170 -0.060 0.000 0.327 43 I C -0.183 175.908 176.117 -0.042 0.000 1.473 43 I CA -1.018 60.280 61.300 -0.003 0.000 1.124 43 I CB 0.216 38.245 38.000 0.049 0.000 1.129 43 I HN -0.486 7.713 8.210 0.096 0.068 0.428 44 G N 1.046 109.838 108.800 -0.014 0.000 3.061 44 G HA2 -0.094 3.814 3.960 -0.086 0.000 0.208 44 G HA3 -0.094 3.961 3.960 0.026 -0.080 0.208 44 G C 0.224 175.069 174.900 -0.091 0.000 1.175 44 G CA 0.974 46.053 45.100 -0.034 0.000 0.812 44 G HN 0.346 8.573 8.290 -0.004 0.060 0.523 45 S N -0.908 114.728 115.700 -0.106 0.000 2.554 45 S HA 0.265 4.685 4.470 -0.083 0.000 0.226 45 S C -0.727 173.814 174.600 -0.098 0.000 0.980 45 S CA -0.131 58.011 58.200 -0.098 0.000 0.939 45 S CB 0.736 63.873 63.200 -0.106 0.000 0.832 45 S HN -0.285 7.842 8.310 -0.110 0.117 0.486 46 S N 2.074 117.699 115.700 -0.126 0.000 2.607 46 S HA 0.213 4.634 4.470 -0.082 0.000 0.303 46 S C -1.457 173.059 174.600 -0.140 0.000 1.086 46 S CA -0.442 57.689 58.200 -0.115 0.000 0.995 46 S CB 1.841 64.974 63.200 -0.113 0.000 1.084 46 S HN -0.714 7.432 8.310 -0.156 0.071 0.507 47 D N 0.353 120.700 120.400 -0.088 0.000 2.348 47 D HA 0.200 4.773 4.640 -0.112 0.000 0.249 47 D C 2.051 178.304 176.300 -0.079 0.000 1.110 47 D CA -1.058 52.897 54.000 -0.076 0.000 0.967 47 D CB 1.753 42.559 40.800 0.009 0.000 1.139 47 D HN -0.016 8.319 8.370 -0.057 0.000 0.466 48 I N 1.014 121.541 120.570 -0.072 0.000 2.454 48 I HA -0.330 3.857 4.170 0.029 0.000 0.254 48 I C 0.026 176.230 176.117 0.145 0.000 1.156 48 I CA 1.802 63.136 61.300 0.057 0.000 1.433 48 I CB 0.331 38.398 38.000 0.112 0.000 1.082 48 I HN 0.272 8.402 8.210 -0.133 0.000 0.432 49 R N -2.883 117.697 120.500 0.135 0.000 2.320 49 R HA -0.084 4.384 4.340 0.213 0.000 0.211 49 R C -0.228 176.124 176.300 0.087 0.000 0.931 49 R CA 0.248 56.452 56.100 0.173 0.000 1.071 49 R CB 0.108 30.545 30.300 0.228 0.000 1.025 49 R HN -0.187 8.527 8.270 0.090 -0.390 0.495 50 Q N -0.909 118.916 119.800 0.042 0.000 3.484 50 Q HA 0.172 4.523 4.340 0.018 0.000 0.255 50 Q C -1.942 174.048 176.000 -0.018 0.000 0.909 50 Q CA -0.824 54.986 55.803 0.011 0.000 0.774 50 Q CB 0.478 29.218 28.738 0.004 0.000 1.431 50 Q HN -0.366 7.714 8.270 0.030 0.208 0.423 51 L N 1.419 122.638 121.223 -0.007 0.000 2.387 51 L HA 0.177 4.486 4.340 -0.051 0.000 0.266 51 L C -0.274 176.595 176.870 -0.002 0.000 1.059 51 L CA -1.114 53.715 54.840 -0.019 0.000 0.801 51 L CB 1.405 43.464 42.059 -0.000 0.000 1.223 51 L HN 0.118 8.356 8.230 0.012 0.000 0.456 52 K N -0.695 119.710 120.400 0.008 0.000 2.331 52 K HA 0.312 4.643 4.320 0.018 0.000 0.238 52 K C -0.744 175.896 176.600 0.066 0.000 1.058 52 K CA -1.518 54.786 56.287 0.028 0.000 0.871 52 K CB 1.840 34.351 32.500 0.018 0.000 1.292 52 K HN -0.174 8.079 8.250 0.004 0.000 0.470 53 T N -0.829 113.795 114.554 0.116 0.000 2.773 53 T HA 0.012 4.505 4.350 0.088 -0.090 0.337 53 T C 1.794 176.583 174.700 0.148 0.000 1.086 53 T CA -0.215 61.973 62.100 0.147 0.000 0.998 53 T CB 0.825 69.820 68.868 0.212 0.000 1.281 53 T HN 0.058 8.365 8.240 0.112 0.000 0.525 54 S N -0.069 115.670 115.700 0.065 0.000 2.803 54 S HA -0.179 4.304 4.470 0.022 0.000 0.226 54 S C 1.468 176.038 174.600 -0.050 0.000 0.962 54 S CA 1.498 59.692 58.200 -0.010 0.000 0.968 54 S CB -0.584 62.580 63.200 -0.061 0.000 0.786 54 S HN 0.553 8.889 8.310 0.044 0.000 0.527 55 H N 1.630 120.709 119.070 0.014 0.000 2.462 55 H HA -0.082 4.479 4.556 0.010 0.000 0.292 55 H C 1.823 177.165 175.328 0.024 0.000 1.049 55 H CA 2.862 58.919 56.048 0.016 0.000 1.334 55 H CB -0.087 29.686 29.762 0.019 0.000 1.404 55 H HN 0.065 8.386 8.280 0.287 0.132 0.544 56 L N -3.631 117.682 121.223 0.151 0.000 2.465 56 L HA 0.015 4.433 4.340 0.130 0.000 0.224 56 L C 0.687 177.599 176.870 0.069 0.000 1.145 56 L CA 1.479 56.384 54.840 0.109 0.000 0.834 56 L CB -1.551 40.563 42.059 0.092 0.000 0.944 56 L HN -0.491 7.813 8.230 0.162 0.023 0.451 57 L N -1.181 120.068 121.223 0.043 0.000 2.376 57 L HA -0.207 4.149 4.340 0.026 0.000 0.219 57 L C 0.590 177.465 176.870 0.008 0.000 1.133 57 L CA 0.724 55.576 54.840 0.020 0.000 0.816 57 L CB -0.263 41.798 42.059 0.003 0.000 0.933 57 L HN -0.688 7.376 8.230 0.043 0.192 0.449 58 A N -0.066 122.756 122.820 0.003 0.000 1.873 58 A HA -0.207 4.100 4.320 -0.021 0.000 0.218 58 A C -1.095 176.472 177.584 -0.029 0.000 1.193 58 A CA 4.801 56.827 52.037 -0.019 0.000 0.629 58 A CB -2.603 16.380 19.000 -0.029 0.000 0.826 58 A HN -0.404 7.704 8.150 0.019 0.054 0.447 59 P HA -0.126 4.258 4.420 -0.060 0.000 0.220 59 P C 0.822 178.117 177.300 -0.007 0.000 1.148 59 P CA 2.257 65.335 63.100 -0.036 0.000 0.803 59 P CB -0.493 31.196 31.700 -0.018 0.000 0.782 60 I N -4.982 115.591 120.570 0.005 0.000 2.676 60 I HA -0.188 3.993 4.170 0.019 0.000 0.259 60 I C 1.524 177.654 176.117 0.022 0.000 1.194 60 I CA 0.953 62.262 61.300 0.015 0.000 1.473 60 I CB -1.314 36.695 38.000 0.014 0.000 1.096 60 I HN -0.803 7.293 8.210 0.008 0.118 0.443 61 K N -0.625 119.783 120.400 0.013 0.000 2.288 61 K HA -0.262 4.075 4.320 0.028 0.000 0.201 61 K C 1.942 178.554 176.600 0.020 0.000 1.048 61 K CA 2.495 58.792 56.287 0.016 0.000 0.956 61 K CB -0.465 32.036 32.500 0.002 0.000 0.746 61 K HN -0.460 7.631 8.250 0.003 0.162 0.461 62 E N -0.477 119.731 120.200 0.013 0.000 2.058 62 E HA -0.309 4.046 4.350 0.009 0.000 0.194 62 E C 1.606 178.230 176.600 0.039 0.000 0.997 62 E CA 2.974 59.384 56.400 0.017 0.000 0.801 62 E CB -0.696 29.008 29.700 0.007 0.000 0.746 62 E HN -0.667 7.535 8.360 0.005 0.161 0.450 63 V N -2.035 117.913 119.914 0.056 0.000 2.667 63 V HA -0.278 3.888 4.120 0.078 0.000 0.252 63 V C 1.135 177.274 176.094 0.076 0.000 1.065 63 V CA 2.445 64.790 62.300 0.074 0.000 1.083 63 V CB -0.372 31.506 31.823 0.091 0.000 0.692 63 V HN -0.722 7.499 8.190 0.051 0.000 0.468 64 D N -0.290 120.155 120.400 0.075 0.000 2.123 64 D HA -0.291 4.444 4.640 0.158 0.000 0.196 64 D C 2.585 178.936 176.300 0.084 0.000 0.992 64 D CA 3.839 57.904 54.000 0.108 0.000 0.833 64 D CB 0.151 41.005 40.800 0.092 0.000 0.954 64 D HN -0.671 7.636 8.370 0.060 0.099 0.455 65 T N -0.016 114.565 114.554 0.046 0.000 2.962 65 T HA -0.218 4.135 4.350 0.005 0.000 0.270 65 T C 0.867 175.582 174.700 0.026 0.000 1.088 65 T CA 2.573 64.685 62.100 0.021 0.000 1.127 65 T CB 0.017 68.892 68.868 0.013 0.000 0.883 65 T HN -0.194 7.962 8.240 0.043 0.110 0.493 66 S N -1.037 114.689 115.700 0.045 0.000 2.555 66 S HA -0.070 4.420 4.470 0.034 0.000 0.230 66 S C 0.530 175.159 174.600 0.049 0.000 0.978 66 S CA 0.594 58.821 58.200 0.045 0.000 0.934 66 S CB 0.157 63.390 63.200 0.056 0.000 0.766 66 S HN -0.643 7.536 8.310 0.055 0.164 0.533 67 G N 0.080 108.916 108.800 0.061 0.000 2.176 67 G HA2 -0.365 3.623 3.960 0.046 0.000 0.232 67 G HA3 -0.365 3.627 3.960 0.054 0.000 0.232 67 G C 0.040 175.030 174.900 0.150 0.000 0.986 67 G CA 0.327 45.472 45.100 0.076 0.000 0.643 67 G HN -0.337 7.907 8.290 0.062 0.084 0.522 68 K N 0.645 121.122 120.400 0.129 0.000 2.577 68 K HA 0.224 4.602 4.320 0.097 0.000 0.210 68 K C 0.605 177.266 176.600 0.101 0.000 1.048 68 K CA -1.387 54.962 56.287 0.104 0.000 1.188 68 K CB -1.127 31.411 32.500 0.065 0.000 0.910 68 K HN -0.467 7.767 8.250 0.105 0.078 0.483 69 H N -0.672 118.408 119.070 0.017 0.000 2.492 69 H HA -0.431 4.134 4.556 0.015 0.000 0.296 69 H C 0.662 175.998 175.328 0.014 0.000 1.095 69 H CA 2.515 58.571 56.048 0.014 0.000 1.281 69 H CB -0.730 29.038 29.762 0.010 0.000 1.374 69 H HN 0.172 8.569 8.280 0.393 0.119 0.545 70 D N -1.344 118.750 120.400 -0.510 0.000 2.178 70 D HA -0.242 4.090 4.640 -0.512 0.000 0.201 70 D C 1.572 177.777 176.300 -0.158 0.000 0.980 70 D CA 2.806 56.560 54.000 -0.409 0.000 0.842 70 D CB 0.089 40.706 40.800 -0.306 0.000 0.948 70 D HN 0.013 8.100 8.370 -0.390 0.049 0.472 71 V N -3.295 116.570 119.914 -0.081 0.000 2.515 71 V HA -0.296 3.810 4.120 -0.024 0.000 0.250 71 V C 1.270 177.354 176.094 -0.016 0.000 1.058 71 V CA 3.711 65.995 62.300 -0.026 0.000 1.064 71 V CB -1.154 30.674 31.823 0.008 0.000 0.675 71 V HN 0.100 8.120 8.190 -0.072 0.127 0.461 72 A N 0.014 122.826 122.820 -0.014 0.000 1.908 72 A HA -0.357 3.967 4.320 0.008 0.000 0.218 72 A C 2.136 179.715 177.584 -0.009 0.000 1.181 72 A CA 3.537 55.574 52.037 0.001 0.000 0.627 72 A CB -1.020 17.993 19.000 0.022 0.000 0.818 72 A HN -0.511 7.511 8.150 -0.018 0.117 0.445 73 Q N -2.142 117.640 119.800 -0.029 0.000 2.084 73 Q HA -0.280 4.289 4.340 -0.016 -0.239 0.202 73 Q C 2.749 178.736 176.000 -0.022 0.000 0.978 73 Q CA 3.217 59.002 55.803 -0.029 0.000 0.844 73 Q CB -0.362 28.345 28.738 -0.052 0.000 0.898 73 Q HN -0.444 7.790 8.270 -0.053 0.004 0.426 74 R N -2.323 118.163 120.500 -0.024 0.000 2.120 74 R HA -0.199 4.131 4.340 -0.017 0.000 0.234 74 R C 2.546 178.850 176.300 0.006 0.000 1.123 74 R CA 1.686 57.780 56.100 -0.011 0.000 0.975 74 R CB -0.668 29.628 30.300 -0.006 0.000 0.866 74 R HN -0.630 7.547 8.270 -0.036 0.071 0.446 75 L N -2.363 118.862 121.223 0.004 0.000 2.023 75 L HA -0.211 4.135 4.340 0.010 0.000 0.205 75 L C 2.487 179.371 176.870 0.024 0.000 1.073 75 L CA 2.552 57.395 54.840 0.005 0.000 0.745 75 L CB -0.248 41.801 42.059 -0.017 0.000 0.900 75 L HN 0.076 8.193 8.230 -0.003 0.112 0.435 76 Q N -1.419 118.393 119.800 0.020 0.000 2.135 76 Q HA -0.463 3.907 4.340 0.050 0.000 0.204 76 Q C 2.174 178.203 176.000 0.049 0.000 0.981 76 Q CA 3.019 58.843 55.803 0.036 0.000 0.856 76 Q CB -0.835 27.915 28.738 0.020 0.000 0.902 76 Q HN 0.427 8.702 8.270 0.009 0.000 0.425 77 Q N -1.200 118.614 119.800 0.023 0.000 2.248 77 Q HA -0.442 3.889 4.340 -0.016 0.000 0.208 77 Q C 2.125 178.144 176.000 0.032 0.000 0.984 77 Q CA 3.164 58.968 55.803 0.001 0.000 0.875 77 Q CB -0.322 28.399 28.738 -0.029 0.000 0.910 77 Q HN -0.290 7.972 8.270 0.012 0.015 0.433 78 R N -0.535 120.029 120.500 0.108 0.000 2.070 78 R HA -0.262 4.191 4.340 0.187 0.000 0.233 78 R C 1.872 178.356 176.300 0.306 0.000 1.137 78 R CA 3.438 59.670 56.100 0.220 0.000 0.945 78 R CB -0.215 30.260 30.300 0.292 0.000 0.845 78 R HN -0.412 7.782 8.270 0.096 0.134 0.430 79 V N -0.655 119.469 119.914 0.350 0.000 2.453 79 V HA -0.269 4.389 4.120 0.896 0.000 0.247 79 V C 1.628 177.880 176.094 0.264 0.000 1.048 79 V CA 3.259 65.844 62.300 0.474 0.000 1.049 79 V CB -0.441 31.578 31.823 0.326 0.000 0.672 79 V HN -0.515 7.830 8.190 0.259 0.000 0.457 80 T N 2.244 116.875 114.554 0.128 0.000 2.708 80 T HA -0.401 3.976 4.350 0.045 0.000 0.266 80 T C 1.806 176.492 174.700 -0.024 0.000 1.037 80 T CA 4.907 67.029 62.100 0.038 0.000 1.146 80 T CB -0.251 68.613 68.868 -0.005 0.000 0.865 80 T HN 0.002 8.313 8.240 0.118 0.000 0.435 81 A N 1.452 124.238 122.820 -0.057 0.000 1.855 81 A HA -0.190 3.966 4.320 -0.274 0.000 0.215 81 A C 1.892 179.419 177.584 -0.095 0.000 1.191 81 A CA 2.928 54.851 52.037 -0.190 0.000 0.613 81 A CB -0.727 18.091 19.000 -0.303 0.000 0.829 81 A HN -0.355 7.784 8.150 -0.019 0.000 0.442 82 I N -1.186 119.446 120.570 0.103 0.000 2.226 82 I HA -0.558 3.930 4.170 0.529 0.000 0.245 82 I C 1.796 178.036 176.117 0.205 0.000 1.100 82 I CA 4.198 65.657 61.300 0.266 0.000 1.374 82 I CB -0.003 38.039 38.000 0.069 0.000 1.057 82 I HN 0.118 8.397 8.210 0.116 0.000 0.413 83 M N -0.981 118.710 119.600 0.152 0.000 2.279 83 M HA -0.445 4.103 4.480 0.112 0.000 0.264 83 M C 1.333 177.621 176.300 -0.021 0.000 1.062 83 M CA 3.966 59.321 55.300 0.090 0.000 1.099 83 M CB -0.203 32.454 32.600 0.095 0.000 1.394 83 M HN -0.001 8.394 8.290 0.176 0.000 0.426 84 R N -1.694 118.743 120.500 -0.105 0.000 2.092 84 R HA -0.297 3.952 4.340 -0.152 0.000 0.231 84 R C 2.912 179.084 176.300 -0.214 0.000 1.119 84 R CA 2.514 58.482 56.100 -0.221 0.000 0.970 84 R CB -0.874 29.200 30.300 -0.376 0.000 0.864 84 R HN -0.510 7.566 8.270 -0.107 0.130 0.440 85 Y N -0.838 119.453 120.300 -0.014 0.000 2.293 85 Y HA -0.312 4.269 4.550 0.052 0.000 0.291 85 Y C 1.892 177.834 175.900 0.070 0.000 1.137 85 Y CA 3.031 61.165 58.100 0.056 0.000 1.202 85 Y CB -0.987 37.550 38.460 0.127 0.000 0.990 85 Y HN -0.598 7.503 8.280 -0.167 0.078 0.537 86 A N -0.515 122.381 122.820 0.127 0.000 1.933 86 A HA -0.331 3.847 4.320 -0.237 0.000 0.218 86 A C 1.430 178.796 177.584 -0.363 0.000 1.175 86 A CA 3.258 55.127 52.037 -0.281 0.000 0.628 86 A CB -0.909 17.875 19.000 -0.360 0.000 0.814 86 A HN 0.351 8.492 8.150 0.146 0.096 0.444 87 V N -2.455 117.360 119.914 -0.164 0.000 2.548 87 V HA -0.528 3.501 4.120 -0.150 0.000 0.249 87 V C 2.228 178.297 176.094 -0.042 0.000 1.055 87 V CA 3.491 65.722 62.300 -0.115 0.000 1.065 87 V CB -0.093 31.681 31.823 -0.083 0.000 0.681 87 V HN -0.123 7.916 8.190 -0.113 0.084 0.462 88 Q N -0.288 119.514 119.800 0.002 0.000 2.230 88 Q HA -0.235 4.123 4.340 0.031 0.000 0.202 88 Q C 1.636 177.698 176.000 0.104 0.000 0.963 88 Q CA 2.592 58.427 55.803 0.053 0.000 0.866 88 Q CB 0.114 28.899 28.738 0.078 0.000 0.931 88 Q HN -0.176 8.005 8.270 -0.006 0.086 0.452 89 N N -2.839 115.953 118.700 0.153 0.000 2.412 89 N HA -0.017 4.835 4.740 0.187 0.000 0.184 89 N C -1.275 174.359 175.510 0.205 0.000 1.101 89 N CA 0.683 53.875 53.050 0.236 0.000 0.881 89 N CB 0.562 39.314 38.487 0.442 0.000 0.969 89 N HN -0.154 8.113 8.380 0.142 0.199 0.459 90 D N -5.431 115.010 120.400 0.069 0.000 2.837 90 D HA -0.306 4.381 4.640 -0.028 -0.063 0.230 90 D C -0.638 175.710 176.300 0.079 0.000 1.152 90 D CA 1.663 55.683 54.000 0.032 0.000 0.736 90 D CB -2.324 38.510 40.800 0.055 0.000 1.084 90 D HN -0.513 7.742 8.370 0.015 0.124 0.429 91 Y N -7.863 112.476 120.300 0.066 0.000 2.457 91 Y HA 0.073 4.660 4.550 0.062 0.000 0.263 91 Y C -0.736 175.207 175.900 0.072 0.000 1.164 91 Y CA -0.180 57.962 58.100 0.072 0.000 1.274 91 Y CB -0.157 38.356 38.460 0.089 0.000 1.097 91 Y HN -0.692 7.464 8.280 -0.165 0.025 0.523 92 I N -7.916 112.517 120.570 -0.228 0.000 4.187 92 I HA 0.213 4.380 4.170 -0.006 0.000 0.326 92 I C 0.002 176.085 176.117 -0.057 0.000 1.302 92 I CA -0.697 60.529 61.300 -0.122 0.000 1.196 92 I CB 2.053 39.931 38.000 -0.204 0.000 1.095 92 I HN -1.097 6.845 8.210 -0.371 0.046 0.411 93 D N -0.374 119.990 120.400 -0.061 0.000 3.821 93 D HA -0.448 4.181 4.640 -0.018 0.000 0.204 93 D C -0.107 176.175 176.300 -0.029 0.000 1.303 93 D CA 2.809 56.794 54.000 -0.024 0.000 2.340 93 D CB -0.795 40.006 40.800 0.002 0.000 1.233 93 D HN 0.306 8.619 8.370 -0.096 0.000 0.420 94 S N -1.491 114.193 115.700 -0.027 0.000 2.713 94 S HA 0.102 4.562 4.470 -0.016 0.000 0.277 94 S C -1.929 172.653 174.600 -0.030 0.000 1.168 94 S CA -0.280 57.908 58.200 -0.020 0.000 0.994 94 S CB 1.251 64.446 63.200 -0.009 0.000 1.054 94 S HN -0.060 8.149 8.310 -0.026 0.086 0.555 95 N N 0.792 119.481 118.700 -0.018 0.000 2.776 95 N HA 0.316 5.040 4.740 -0.027 0.000 0.245 95 N C -1.663 173.846 175.510 -0.002 0.000 1.121 95 N CA -3.316 49.724 53.050 -0.018 0.000 0.852 95 N CB 0.496 38.972 38.487 -0.020 0.000 1.142 95 N HN 0.104 8.477 8.380 -0.011 0.000 0.514 96 P HA -0.168 4.266 4.420 0.023 0.000 0.214 96 P C -1.099 176.219 177.300 0.029 0.000 1.163 96 P CA 1.276 64.388 63.100 0.021 0.000 0.883 96 P CB 0.578 32.292 31.700 0.023 0.000 0.788 97 A N -2.855 119.981 122.820 0.026 0.000 2.880 97 A HA 0.235 4.572 4.320 0.029 0.000 0.328 97 A C -1.460 176.128 177.584 0.007 0.000 1.440 97 A CA -1.302 50.750 52.037 0.025 0.000 1.068 97 A CB -0.702 18.319 19.000 0.035 0.000 1.163 97 A HN -0.477 7.687 8.150 0.025 0.000 0.510 98 S N 0.940 116.643 115.700 0.004 0.000 2.461 98 S HA -0.146 4.550 4.470 -0.012 -0.233 0.228 98 S C 0.582 175.175 174.600 -0.011 0.000 1.005 98 S CA 2.023 60.219 58.200 -0.006 0.000 0.942 98 S CB 0.731 63.930 63.200 -0.002 0.000 0.776 98 S HN 0.097 8.413 8.310 0.011 0.000 0.514 99 D N -0.078 120.317 120.400 -0.007 0.000 3.239 99 D HA 0.067 4.697 4.640 -0.017 0.000 0.265 99 D C -0.487 175.806 176.300 -0.011 0.000 1.442 99 D CA 0.162 54.155 54.000 -0.012 0.000 1.178 99 D CB 1.750 42.543 40.800 -0.012 0.000 1.198 99 D HN -0.181 8.155 8.370 -0.001 0.034 0.366 100 M N 0.582 120.179 119.600 -0.006 0.000 3.948 100 M HA -0.394 4.086 4.480 -0.001 0.000 0.158 100 M C -1.298 174.999 176.300 -0.005 0.000 1.516 100 M CA 0.519 55.819 55.300 -0.000 0.000 1.066 100 M CB -1.359 31.249 32.600 0.012 0.000 1.338 100 M HN -0.188 8.098 8.290 -0.007 0.000 0.295 101 A N -2.160 120.655 122.820 -0.009 0.000 2.739 101 A HA -0.309 4.006 4.320 -0.008 0.000 0.296 101 A C -1.329 176.250 177.584 -0.007 0.000 1.488 101 A CA 0.702 52.735 52.037 -0.006 0.000 0.746 101 A CB -1.087 17.913 19.000 0.001 0.000 1.047 101 A HN 0.504 8.646 8.150 -0.014 0.000 0.477 102 G N -1.630 107.164 108.800 -0.011 0.000 2.378 102 G HA2 -0.089 3.863 3.960 -0.014 0.000 0.255 102 G HA3 -0.089 4.160 3.960 -0.013 -0.297 0.255 102 G C -0.668 174.228 174.900 -0.007 0.000 1.270 102 G CA 0.188 45.281 45.100 -0.012 0.000 0.876 102 G HN -0.235 8.409 8.290 -0.013 -0.362 0.521 103 A N 5.004 127.821 122.820 -0.005 0.000 1.677 103 A HA -0.201 4.119 4.320 0.000 0.000 0.219 103 A C -0.865 176.724 177.584 0.007 0.000 1.295 103 A CA 0.306 52.343 52.037 0.000 0.000 0.647 103 A CB -0.496 18.504 19.000 0.000 0.000 1.201 103 A HN 0.205 8.349 8.150 -0.009 0.000 0.214 104 L N 0.569 121.801 121.223 0.014 0.000 2.071 104 L HA -0.096 4.263 4.340 0.031 0.000 0.201 104 L C 0.510 177.401 176.870 0.036 0.000 1.076 104 L CA 2.021 56.880 54.840 0.032 0.000 0.755 104 L CB 0.252 42.335 42.059 0.040 0.000 0.915 104 L HN 0.354 8.591 8.230 0.011 0.000 0.445 105 S N -4.513 111.207 115.700 0.033 0.000 5.084 105 S HA 0.020 4.503 4.470 0.021 0.000 0.156 105 S C -0.824 173.789 174.600 0.020 0.000 1.073 105 S CA 0.173 58.391 58.200 0.029 0.000 1.336 105 S CB 0.088 63.315 63.200 0.045 0.000 1.919 105 S HN -0.207 8.120 8.310 0.029 0.000 0.624 106 T N 3.472 118.040 114.554 0.023 0.000 2.811 106 T HA 0.208 4.566 4.350 0.013 0.000 0.309 106 T C -0.663 174.044 174.700 0.013 0.000 1.005 106 T CA -0.819 61.291 62.100 0.017 0.000 0.955 106 T CB -0.057 68.822 68.868 0.019 0.000 0.970 106 T HN -0.350 7.908 8.240 0.031 0.000 0.496 107 T N 3.601 118.160 114.554 0.010 0.000 2.884 107 T HA 0.034 4.388 4.350 0.007 0.000 0.298 107 T C 0.322 175.027 174.700 0.009 0.000 0.998 107 T CA 0.359 62.464 62.100 0.008 0.000 1.124 107 T CB 0.852 69.724 68.868 0.007 0.000 0.931 107 T HN 0.120 8.365 8.240 0.009 0.000 0.531 108 K N 3.954 124.360 120.400 0.010 0.000 2.646 108 K HA 0.191 4.518 4.320 0.011 0.000 0.270 108 K C 0.158 176.769 176.600 0.018 0.000 1.026 108 K CA -0.460 55.835 56.287 0.013 0.000 1.043 108 K CB 0.430 32.939 32.500 0.015 0.000 1.383 108 K HN 0.249 8.504 8.250 0.008 0.000 0.513 109 A N -0.382 122.453 122.820 0.026 0.000 1.963 109 A HA 0.073 4.412 4.320 0.033 0.000 0.207 109 A C -0.819 176.808 177.584 0.071 0.000 1.243 109 A CA 0.666 52.726 52.037 0.039 0.000 0.728 109 A CB 0.199 19.212 19.000 0.021 0.000 0.895 109 A HN -0.024 8.141 8.150 0.026 0.000 0.467 110 R N -1.339 119.207 120.500 0.077 0.000 2.994 110 R HA -0.306 4.083 4.340 0.082 0.000 0.267 110 R C -1.748 174.648 176.300 0.159 0.000 0.914 110 R CA -0.072 56.081 56.100 0.088 0.000 0.668 110 R CB -2.337 27.990 30.300 0.045 0.000 1.524 110 R HN -0.039 8.268 8.270 0.062 0.000 0.478 111 H N 2.802 121.913 119.070 0.068 0.000 2.782 111 H HA -0.112 4.500 4.556 0.095 0.000 0.285 111 H C -0.296 175.148 175.328 0.193 0.000 1.093 111 H CA 0.355 56.465 56.048 0.104 0.000 1.410 111 H CB 0.055 29.868 29.762 0.084 0.000 1.439 111 H HN -0.062 8.363 8.280 0.242 0.000 0.469 112 Y N 5.350 125.579 120.300 -0.119 0.000 2.908 112 Y HA -0.237 4.267 4.550 -0.076 0.000 0.107 112 Y C -2.614 173.293 175.900 0.011 0.000 1.948 112 Y CA -1.183 56.862 58.100 -0.092 0.000 1.029 112 Y CB -0.748 37.617 38.460 -0.158 0.000 1.668 112 Y HN 0.126 8.432 8.280 0.043 0.000 0.326 113 P HA 0.086 4.451 4.420 -0.091 0.000 0.274 113 P C -1.577 175.558 177.300 -0.274 0.000 1.237 113 P CA -0.697 62.308 63.100 -0.158 0.000 0.793 113 P CB 0.841 32.517 31.700 -0.041 0.000 0.977 114 L N -1.396 119.741 121.223 -0.145 0.000 2.701 114 L HA 0.264 4.570 4.340 -0.057 0.000 0.238 114 L C 0.509 177.361 176.870 -0.031 0.000 1.106 114 L CA 1.151 55.950 54.840 -0.068 0.000 0.898 114 L CB 0.592 42.627 42.059 -0.040 0.000 1.188 114 L HN 0.052 8.215 8.230 -0.111 0.000 0.508 115 E N -0.147 119.976 120.200 -0.128 0.000 2.528 115 E HA -0.062 4.196 4.350 -0.155 0.000 0.237 115 E C -0.597 175.820 176.600 -0.306 0.000 1.408 115 E CA 1.115 57.390 56.400 -0.209 0.000 1.571 115 E CB -2.166 27.377 29.700 -0.261 0.000 1.395 115 E HN 0.636 8.908 8.360 -0.146 0.000 0.438 116 H N -2.179 116.914 119.070 0.039 0.000 3.360 116 H HA 0.157 4.725 4.556 0.020 0.000 0.262 116 H C -1.077 174.355 175.328 0.175 0.000 1.149 116 H CA 0.013 56.099 56.048 0.064 0.000 1.181 116 H CB 2.302 32.080 29.762 0.026 0.000 1.564 116 H HN -0.124 8.123 8.280 0.148 0.121 0.565 117 H N -0.626 118.520 119.070 0.128 0.000 3.017 117 H HA 0.277 4.937 4.556 0.172 0.000 0.340 117 H C -1.703 173.745 175.328 0.200 0.000 1.014 117 H CA -0.633 55.511 56.048 0.160 0.000 1.341 117 H CB 1.608 31.455 29.762 0.142 0.000 1.739 117 H HN -0.682 7.743 8.280 0.241 0.000 0.506 118 H N 4.987 124.099 119.070 0.069 0.000 3.149 118 H HA 0.180 4.642 4.556 -0.157 0.000 0.334 118 H C -1.764 173.670 175.328 0.177 0.000 1.000 118 H CA 0.303 56.347 56.048 -0.006 0.000 1.415 118 H CB 1.481 31.228 29.762 -0.026 0.000 1.819 118 H HN 0.414 8.885 8.280 0.318 0.000 0.486 119 H N 3.607 122.509 119.070 -0.280 0.000 3.278 119 H HA 0.304 4.807 4.556 -0.088 0.000 0.326 119 H C -2.338 172.952 175.328 -0.062 0.000 1.113 119 H CA -0.471 55.506 56.048 -0.117 0.000 1.553 119 H CB 1.010 30.787 29.762 0.025 0.000 1.997 119 H HN 0.489 8.435 8.280 -0.557 0.000 0.456 120 H N 3.714 122.674 119.070 -0.183 0.000 3.143 120 H HA 0.069 4.614 4.556 -0.018 0.000 0.303 120 H C -2.098 173.233 175.328 0.006 0.000 1.109 120 H CA -0.341 55.641 56.048 -0.110 0.000 1.494 120 H CB 1.825 31.454 29.762 -0.222 0.000 2.132 120 H HN 0.687 8.939 8.280 -0.047 0.000 0.433 121 H N 0.000 118.817 119.070 -0.421 0.000 2.539 121 H HA 0.000 4.469 4.556 -0.145 0.000 0.296 121 H CA 0.000 55.883 56.048 -0.274 0.000 1.023 121 H CB 0.000 29.683 29.762 -0.131 0.000 1.292 121 H HN 0.000 8.096 8.280 -0.307 0.000 0.496