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 2hqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIEKNS VLGGEIEKGL NVKGFMADVT ESLEDGEYLM DIRNYDLVMV DATA SEQUENCE SDKNALSFVS RIKEKHSSIV VLVSSDNPTS EEEVHAFEQG ADDYIAKPYR DATA SEQUENCE SIKALVARIE ARLRFWGSN 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 4.409 4.480 -0.119 0.000 0.227 1 M C 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 1 M CB 0.000 32.001 32.600 -0.999 0.000 1.302 2 R N 4.093 124.539 120.500 -0.090 0.000 2.480 2 R HA 0.363 4.737 4.340 0.058 0.000 0.306 2 R C -1.660 174.711 176.300 0.118 0.000 0.958 2 R CA -1.156 54.972 56.100 0.047 0.000 0.861 2 R CB 2.378 32.682 30.300 0.006 0.000 1.171 2 R HN 0.349 8.561 8.270 -0.097 0.000 0.445 3 V N 4.463 124.440 119.914 0.105 0.000 2.398 3 V HA 0.559 4.910 4.120 0.016 -0.221 0.286 3 V C -1.801 174.333 176.094 0.067 0.000 1.026 3 V CA -1.065 61.268 62.300 0.056 0.000 0.868 3 V CB 1.476 33.319 31.823 0.034 0.000 0.982 3 V HN 0.907 9.048 8.190 0.120 0.121 0.443 4 L N 8.746 129.962 121.223 -0.013 0.000 2.298 4 L HA 0.397 4.701 4.340 -0.061 0.000 0.284 4 L C -2.516 174.325 176.870 -0.049 0.000 1.013 4 L CA -1.296 53.487 54.840 -0.095 0.000 0.824 4 L CB 2.639 44.507 42.059 -0.318 0.000 1.221 4 L HN 0.956 9.063 8.230 -0.019 0.112 0.418 5 L N 6.883 128.089 121.223 -0.028 0.000 2.296 5 L HA 0.649 5.169 4.340 -0.000 -0.180 0.286 5 L C -1.003 175.848 176.870 -0.031 0.000 1.023 5 L CA -2.076 52.758 54.840 -0.010 0.000 0.812 5 L CB 0.939 43.006 42.059 0.014 0.000 1.223 5 L HN 1.095 9.205 8.230 -0.023 0.106 0.421 6 I N 4.132 124.678 120.570 -0.040 0.000 2.355 6 I HA 0.366 4.495 4.170 -0.070 0.000 0.288 6 I C -1.483 174.610 176.117 -0.040 0.000 0.999 6 I CA -0.679 60.580 61.300 -0.069 0.000 1.163 6 I CB 0.989 38.902 38.000 -0.145 0.000 1.316 6 I HN 0.843 9.039 8.210 -0.022 0.000 0.454 7 E N 5.955 126.136 120.200 -0.032 0.000 2.406 7 E HA 0.394 4.731 4.350 -0.022 0.000 0.297 7 E C -1.200 175.388 176.600 -0.022 0.000 0.917 7 E CA -0.781 55.608 56.400 -0.018 0.000 0.795 7 E CB 3.114 32.816 29.700 0.003 0.000 1.285 7 E HN 0.174 8.401 8.360 -0.036 0.112 0.400 8 K N 1.683 122.068 120.400 -0.025 0.000 2.442 8 K HA -0.113 4.192 4.320 -0.026 0.000 0.198 8 K C 0.078 176.667 176.600 -0.019 0.000 1.042 8 K CA 1.273 57.545 56.287 -0.024 0.000 0.958 8 K CB -0.363 32.121 32.500 -0.027 0.000 0.766 8 K HN 0.374 8.608 8.250 -0.027 0.000 0.474 9 N N -0.546 118.144 118.700 -0.016 0.000 2.290 9 N HA -0.008 4.722 4.740 -0.017 0.000 0.269 9 N C -0.322 175.183 175.510 -0.009 0.000 1.295 9 N CA 0.323 53.364 53.050 -0.015 0.000 0.932 9 N CB 0.582 39.059 38.487 -0.018 0.000 1.128 9 N HN -0.281 8.021 8.380 -0.015 0.069 0.532 10 S N -1.367 114.329 115.700 -0.007 0.000 3.186 10 S HA 0.096 4.566 4.470 0.000 0.000 0.253 10 S C 1.433 176.036 174.600 0.004 0.000 1.071 10 S CA 1.307 59.506 58.200 -0.002 0.000 0.796 10 S CB 0.894 64.092 63.200 -0.004 0.000 0.818 10 S HN -0.081 8.222 8.310 -0.012 0.000 0.498 11 V N 2.730 122.643 119.914 -0.002 0.000 2.332 11 V HA -0.366 3.758 4.120 0.007 0.000 0.248 11 V C 0.744 176.849 176.094 0.017 0.000 1.055 11 V CA 3.313 65.614 62.300 0.002 0.000 1.038 11 V CB -0.235 31.580 31.823 -0.013 0.000 0.651 11 V HN 0.136 8.320 8.190 -0.009 0.000 0.450 12 L N -1.854 119.377 121.223 0.012 0.000 2.056 12 L HA -0.153 4.230 4.340 0.072 0.000 0.207 12 L C 2.236 179.151 176.870 0.074 0.000 1.078 12 L CA 2.352 57.220 54.840 0.048 0.000 0.749 12 L CB -1.105 40.967 42.059 0.021 0.000 0.901 12 L HN -0.211 8.008 8.230 -0.005 0.008 0.433 13 G N -1.480 107.345 108.800 0.041 0.000 2.459 13 G HA2 -0.329 3.935 3.960 0.041 0.000 0.217 13 G HA3 -0.329 3.645 3.960 0.023 0.000 0.217 13 G C 1.512 176.435 174.900 0.039 0.000 1.183 13 G CA 2.130 47.252 45.100 0.036 0.000 0.776 13 G HN 0.134 8.366 8.290 0.025 0.073 0.552 14 G N 0.672 109.492 108.800 0.033 0.000 2.402 14 G HA2 -0.283 3.692 3.960 0.026 0.000 0.216 14 G HA3 -0.283 3.691 3.960 0.024 0.000 0.216 14 G C 1.418 176.341 174.900 0.040 0.000 1.162 14 G CA 1.511 46.629 45.100 0.030 0.000 0.777 14 G HN 0.064 8.371 8.290 0.028 0.000 0.539 15 E N 2.403 122.638 120.200 0.058 0.000 2.051 15 E HA -0.299 4.087 4.350 0.058 0.000 0.192 15 E C 2.703 179.348 176.600 0.076 0.000 0.991 15 E CA 2.957 59.404 56.400 0.080 0.000 0.799 15 E CB -0.185 29.593 29.700 0.129 0.000 0.748 15 E HN -0.351 8.043 8.360 0.058 0.000 0.449 16 I N -0.538 120.087 120.570 0.091 0.000 2.233 16 I HA -0.471 3.700 4.170 0.002 0.000 0.243 16 I C 1.573 177.705 176.117 0.025 0.000 1.093 16 I CA 4.078 65.406 61.300 0.046 0.000 1.380 16 I CB -0.094 37.947 38.000 0.070 0.000 1.067 16 I HN 0.276 8.447 8.210 0.113 0.107 0.413 17 E N 1.007 121.227 120.200 0.034 0.000 2.049 17 E HA -0.543 3.826 4.350 0.032 0.000 0.198 17 E C 2.185 178.796 176.600 0.018 0.000 1.007 17 E CA 3.731 60.148 56.400 0.028 0.000 0.809 17 E CB -0.232 29.485 29.700 0.029 0.000 0.749 17 E HN 0.217 8.495 8.360 0.043 0.108 0.450 18 K N -1.992 118.417 120.400 0.014 0.000 2.057 18 K HA -0.285 4.035 4.320 -0.001 0.000 0.206 18 K C 2.651 179.245 176.600 -0.010 0.000 1.050 18 K CA 2.680 58.969 56.287 0.003 0.000 0.935 18 K CB -0.266 32.238 32.500 0.007 0.000 0.715 18 K HN -0.127 8.136 8.250 0.021 0.000 0.439 19 G N -0.946 107.849 108.800 -0.008 0.000 2.491 19 G HA2 -0.260 3.684 3.960 -0.026 0.000 0.218 19 G HA3 -0.260 3.679 3.960 -0.034 0.000 0.218 19 G C 1.853 176.730 174.900 -0.038 0.000 1.180 19 G CA 1.993 47.077 45.100 -0.026 0.000 0.774 19 G HN -0.288 7.939 8.290 0.005 0.065 0.562 20 L N 0.106 121.317 121.223 -0.020 0.000 2.093 20 L HA -0.357 3.979 4.340 -0.007 0.000 0.208 20 L C 2.135 178.957 176.870 -0.081 0.000 1.085 20 L CA 2.743 57.581 54.840 -0.005 0.000 0.755 20 L CB -0.445 41.662 42.059 0.079 0.000 0.904 20 L HN -0.165 8.060 8.230 -0.007 0.000 0.435 21 N N -0.469 118.199 118.700 -0.053 0.000 2.205 21 N HA -0.315 4.378 4.740 -0.079 0.000 0.186 21 N C 1.932 177.369 175.510 -0.123 0.000 1.015 21 N CA 3.050 56.055 53.050 -0.075 0.000 0.862 21 N CB 0.148 38.616 38.487 -0.032 0.000 0.986 21 N HN -0.549 7.721 8.380 -0.023 0.096 0.429 22 V N -0.486 119.363 119.914 -0.108 0.000 2.380 22 V HA -0.365 3.705 4.120 -0.082 0.000 0.251 22 V C 1.567 177.559 176.094 -0.169 0.000 1.063 22 V CA 2.953 65.188 62.300 -0.107 0.000 1.055 22 V CB -0.644 31.132 31.823 -0.078 0.000 0.657 22 V HN -0.368 7.644 8.190 -0.083 0.129 0.455 23 K N -0.900 119.328 120.400 -0.286 0.000 1.991 23 K HA -0.031 4.120 4.320 -0.281 0.000 0.208 23 K C 0.855 177.139 176.600 -0.526 0.000 1.038 23 K CA 0.440 56.457 56.287 -0.449 0.000 0.943 23 K CB 0.666 32.724 32.500 -0.736 0.000 0.736 23 K HN -0.228 7.727 8.250 -0.281 0.127 0.440 24 G N -1.609 106.743 108.800 -0.747 0.000 3.298 24 G HA2 -0.098 3.727 3.960 -0.224 0.000 0.226 24 G HA3 -0.098 3.676 3.960 -0.309 0.000 0.226 24 G C -1.367 173.353 174.900 -0.301 0.000 1.138 24 G CA -0.033 44.811 45.100 -0.427 0.000 1.136 24 G HN -0.489 7.247 8.290 -0.924 0.000 0.618 25 F N -0.941 118.979 119.950 -0.050 0.000 2.538 25 F HA 0.299 4.772 4.527 -0.091 0.000 0.325 25 F C -0.442 175.335 175.800 -0.038 0.000 1.066 25 F CA -3.139 54.812 58.000 -0.082 0.000 0.946 25 F CB 2.488 41.400 39.000 -0.147 0.000 1.199 25 F HN -0.905 7.158 8.300 -0.395 0.000 0.473 26 M N 2.886 122.594 119.600 0.179 0.000 2.341 26 M HA 0.021 4.557 4.480 0.093 0.000 0.336 26 M C -1.164 175.211 176.300 0.125 0.000 1.489 26 M CA -0.773 54.597 55.300 0.118 0.000 1.278 26 M CB -1.027 31.629 32.600 0.094 0.000 1.657 26 M HN 0.009 8.406 8.290 0.178 0.000 0.455 27 A N 4.722 127.600 122.820 0.098 0.000 2.260 27 A HA 0.478 5.072 4.320 0.086 -0.222 0.308 27 A C -1.102 176.522 177.584 0.067 0.000 1.254 27 A CA -1.475 50.610 52.037 0.080 0.000 0.874 27 A CB 1.505 20.542 19.000 0.061 0.000 1.153 27 A HN 0.107 8.305 8.150 0.081 0.000 0.527 28 D N 4.374 124.812 120.400 0.063 0.000 2.629 28 D HA 0.257 4.926 4.640 0.048 0.000 0.250 28 D C -1.128 175.182 176.300 0.017 0.000 1.126 28 D CA -1.261 52.768 54.000 0.048 0.000 0.852 28 D CB 2.958 43.801 40.800 0.073 0.000 1.335 28 D HN -0.015 8.390 8.370 0.060 0.000 0.518 29 V N 6.205 126.128 119.914 0.015 0.000 2.439 29 V HA 0.743 5.068 4.120 -0.001 -0.205 0.282 29 V C 0.207 176.296 176.094 -0.008 0.000 1.039 29 V CA -1.496 60.806 62.300 0.004 0.000 0.913 29 V CB 0.355 32.185 31.823 0.011 0.000 0.983 29 V HN 0.386 8.589 8.190 0.022 0.000 0.460 30 T N 6.170 120.708 114.554 -0.025 0.000 2.676 30 T HA 0.515 4.850 4.350 -0.024 0.000 0.269 30 T C -0.193 174.482 174.700 -0.040 0.000 0.952 30 T CA -2.501 59.578 62.100 -0.036 0.000 1.040 30 T CB 2.236 71.069 68.868 -0.059 0.000 1.352 30 T HN 0.665 8.887 8.240 -0.029 0.000 0.554 31 E N -1.494 118.676 120.200 -0.050 0.000 2.184 31 E HA 0.063 4.389 4.350 -0.041 0.000 0.194 31 E C -0.335 176.223 176.600 -0.070 0.000 0.978 31 E CA 0.402 56.772 56.400 -0.050 0.000 0.998 31 E CB 0.694 30.368 29.700 -0.044 0.000 1.240 31 E HN 0.118 8.446 8.360 -0.053 0.000 0.492 32 S N -1.171 114.479 115.700 -0.083 0.000 2.593 32 S HA 0.197 4.603 4.470 -0.108 0.000 0.297 32 S C 1.874 176.373 174.600 -0.169 0.000 1.112 32 S CA -1.710 56.424 58.200 -0.109 0.000 1.043 32 S CB 2.815 65.964 63.200 -0.085 0.000 1.054 32 S HN -0.526 7.740 8.310 -0.074 0.000 0.516 33 L N -2.015 119.053 121.223 -0.257 0.000 2.189 33 L HA -0.197 3.815 4.340 -0.547 0.000 0.214 33 L C 1.636 178.322 176.870 -0.306 0.000 1.097 33 L CA 2.718 57.271 54.840 -0.478 0.000 0.764 33 L CB -0.986 40.617 42.059 -0.761 0.000 0.900 33 L HN 0.598 8.695 8.230 -0.222 0.000 0.436 34 E N -0.487 119.620 120.200 -0.155 0.000 2.130 34 E HA -0.375 3.964 4.350 -0.018 0.000 0.196 34 E C 2.532 179.122 176.600 -0.016 0.000 0.998 34 E CA 2.551 58.918 56.400 -0.055 0.000 0.806 34 E CB -1.170 28.504 29.700 -0.043 0.000 0.738 34 E HN -0.420 7.814 8.360 -0.146 0.038 0.459 35 D N -0.417 119.952 120.400 -0.052 0.000 2.084 35 D HA -0.163 4.489 4.640 0.020 0.000 0.196 35 D C 2.446 178.753 176.300 0.011 0.000 0.985 35 D CA 3.416 57.410 54.000 -0.011 0.000 0.826 35 D CB -0.378 40.397 40.800 -0.040 0.000 0.978 35 D HN -0.178 8.029 8.370 -0.088 0.111 0.456 36 G N -1.200 107.550 108.800 -0.083 0.000 2.432 36 G HA2 -0.322 3.555 3.960 -0.137 0.000 0.219 36 G HA3 -0.322 3.532 3.960 -0.177 0.000 0.219 36 G C 1.394 176.276 174.900 -0.030 0.000 1.135 36 G CA 1.868 46.898 45.100 -0.117 0.000 0.767 36 G HN -0.577 7.633 8.290 -0.134 0.000 0.550 37 E N 2.495 122.715 120.200 0.034 0.000 2.047 37 E HA -0.359 4.121 4.350 0.216 0.000 0.191 37 E C 1.796 178.486 176.600 0.148 0.000 0.987 37 E CA 3.023 59.516 56.400 0.155 0.000 0.799 37 E CB 0.187 30.002 29.700 0.191 0.000 0.752 37 E HN 0.088 8.408 8.360 -0.038 0.017 0.449 38 Y N -0.158 120.163 120.300 0.034 0.000 2.352 38 Y HA -0.318 4.266 4.550 0.056 0.000 0.292 38 Y C 1.434 177.364 175.900 0.051 0.000 1.136 38 Y CA 2.837 60.962 58.100 0.041 0.000 1.227 38 Y CB 0.319 38.793 38.460 0.023 0.000 0.991 38 Y HN -0.398 8.023 8.280 0.236 0.000 0.545 39 L N -1.354 119.955 121.223 0.145 0.000 2.162 39 L HA -0.154 4.239 4.340 0.088 0.000 0.205 39 L C 1.430 178.364 176.870 0.107 0.000 1.086 39 L CA 1.856 56.760 54.840 0.106 0.000 0.778 39 L CB 0.181 42.309 42.059 0.116 0.000 0.928 39 L HN -0.082 8.141 8.230 0.173 0.111 0.446 40 M N -2.617 117.016 119.600 0.055 0.000 2.446 40 M HA -0.359 4.405 4.480 0.329 -0.086 0.263 40 M C 1.532 177.896 176.300 0.106 0.000 1.066 40 M CA 3.739 59.108 55.300 0.114 0.000 1.087 40 M CB -0.454 32.150 32.600 0.007 0.000 1.406 40 M HN 0.037 8.225 8.290 0.014 0.110 0.459 41 D N -1.587 118.831 120.400 0.031 0.000 2.289 41 D HA -0.071 4.609 4.640 0.067 0.000 0.207 41 D C 1.235 177.513 176.300 -0.037 0.000 0.966 41 D CA 2.188 56.187 54.000 -0.003 0.000 0.868 41 D CB 0.554 41.305 40.800 -0.082 0.000 0.943 41 D HN -0.508 7.695 8.370 -0.009 0.162 0.514 42 I N -7.168 113.373 120.570 -0.049 0.000 3.462 42 I HA 0.131 4.270 4.170 -0.052 0.000 0.290 42 I C -0.122 175.999 176.117 0.008 0.000 1.236 42 I CA 0.289 61.565 61.300 -0.040 0.000 1.418 42 I CB 1.322 39.283 38.000 -0.065 0.000 1.102 42 I HN -0.593 7.433 8.210 -0.036 0.163 0.441 43 R N -0.358 120.183 120.500 0.069 0.000 2.807 43 R HA 0.275 4.566 4.340 -0.081 0.000 0.276 43 R C -2.470 173.789 176.300 -0.069 0.000 0.979 43 R CA -1.815 54.265 56.100 -0.034 0.000 0.928 43 R CB 3.862 34.105 30.300 -0.096 0.000 1.191 43 R HN -0.264 8.091 8.270 0.142 0.000 0.471 44 N N 0.752 119.303 118.700 -0.248 0.000 2.426 44 N HA 0.070 4.779 4.740 -0.052 0.000 0.257 44 N C -1.114 174.187 175.510 -0.348 0.000 1.002 44 N CA -0.188 52.756 53.050 -0.176 0.000 0.942 44 N CB 0.898 39.323 38.487 -0.104 0.000 1.112 44 N HN 0.136 8.349 8.380 -0.278 0.000 0.499 45 Y N 1.958 122.205 120.300 -0.088 0.000 2.675 45 Y HA 0.216 4.732 4.550 -0.056 0.000 0.328 45 Y C -0.745 175.101 175.900 -0.090 0.000 1.092 45 Y CA -0.635 57.419 58.100 -0.077 0.000 1.190 45 Y CB 2.301 40.719 38.460 -0.069 0.000 1.350 45 Y HN -0.003 8.370 8.280 0.156 0.000 0.525 46 D N -1.197 119.248 120.400 0.075 0.000 2.602 46 D HA 0.237 4.877 4.640 -0.001 0.000 0.284 46 D C -1.742 174.529 176.300 -0.048 0.000 1.065 46 D CA 0.692 54.679 54.000 -0.021 0.000 0.923 46 D CB 3.537 44.276 40.800 -0.102 0.000 1.373 46 D HN 0.220 8.659 8.370 0.115 0.000 0.492 47 L N 0.132 121.317 121.223 -0.064 0.000 2.313 47 L HA 0.438 4.738 4.340 -0.065 0.000 0.283 47 L C -2.650 174.210 176.870 -0.018 0.000 1.013 47 L CA -0.934 53.864 54.840 -0.070 0.000 0.816 47 L CB 2.323 44.296 42.059 -0.143 0.000 1.236 47 L HN -0.118 8.082 8.230 -0.050 0.000 0.419 48 V N 8.391 128.308 119.914 0.005 0.000 2.482 48 V HA 0.589 4.855 4.120 0.006 -0.143 0.295 48 V C -2.890 173.264 176.094 0.099 0.000 1.026 48 V CA -1.830 60.497 62.300 0.045 0.000 0.856 48 V CB 2.753 34.632 31.823 0.093 0.000 1.001 48 V HN 0.651 8.842 8.190 0.002 0.000 0.424 49 M N 10.656 130.306 119.600 0.083 0.000 2.395 49 M HA 1.001 5.781 4.480 0.143 -0.214 0.307 49 M C -2.813 173.541 176.300 0.090 0.000 1.091 49 M CA -1.609 53.752 55.300 0.103 0.000 0.919 49 M CB 4.044 36.682 32.600 0.063 0.000 1.662 49 M HN 1.169 9.376 8.290 0.042 0.108 0.440 50 V N 4.965 124.951 119.914 0.120 0.000 2.760 50 V HA 0.563 4.826 4.120 -0.005 -0.146 0.309 50 V C -2.723 173.413 176.094 0.070 0.000 1.077 50 V CA -2.162 60.165 62.300 0.045 0.000 0.910 50 V CB 4.733 36.529 31.823 -0.046 0.000 1.008 50 V HN 0.826 9.117 8.190 0.168 0.000 0.424 51 S N 8.175 123.896 115.700 0.035 0.000 2.912 51 S HA 0.446 5.142 4.470 0.081 -0.177 0.184 51 S C -0.937 173.679 174.600 0.026 0.000 1.390 51 S CA -1.563 56.666 58.200 0.048 0.000 1.088 51 S CB -0.394 62.830 63.200 0.039 0.000 1.284 51 S HN 0.267 8.580 8.310 0.004 0.000 0.502 52 D N 1.517 121.937 120.400 0.034 0.000 2.570 52 D HA 0.182 4.827 4.640 0.008 0.000 0.244 52 D C 0.752 177.072 176.300 0.032 0.000 1.178 52 D CA -0.892 53.116 54.000 0.014 0.000 0.881 52 D CB 4.455 45.241 40.800 -0.023 0.000 1.453 52 D HN -0.647 7.759 8.370 0.060 0.000 0.447 53 K N -0.131 120.277 120.400 0.014 0.000 2.366 53 K HA -0.208 4.117 4.320 0.009 0.000 0.198 53 K C -0.013 176.593 176.600 0.009 0.000 1.044 53 K CA 2.088 58.378 56.287 0.005 0.000 0.973 53 K CB 0.057 32.549 32.500 -0.013 0.000 0.767 53 K HN 0.376 8.627 8.250 0.003 0.000 0.475 54 N N -1.442 117.271 118.700 0.021 0.000 2.314 54 N HA 0.053 4.814 4.740 0.035 0.000 0.200 54 N C -0.064 175.510 175.510 0.108 0.000 1.135 54 N CA 0.107 53.183 53.050 0.042 0.000 0.835 54 N CB -1.112 37.389 38.487 0.023 0.000 0.989 54 N HN 0.072 8.413 8.380 0.011 0.045 0.478 55 A N 0.750 123.644 122.820 0.124 0.000 2.014 55 A HA -0.137 4.418 4.320 0.391 0.000 0.218 55 A C 1.423 179.140 177.584 0.222 0.000 1.163 55 A CA 2.717 54.905 52.037 0.251 0.000 0.652 55 A CB -0.406 18.724 19.000 0.217 0.000 0.808 55 A HN -0.558 7.541 8.150 0.082 0.100 0.449 56 L N -1.588 119.707 121.223 0.121 0.000 1.970 56 L HA -0.446 3.944 4.340 0.083 0.000 0.212 56 L C 2.277 179.204 176.870 0.094 0.000 1.071 56 L CA 3.512 58.408 54.840 0.092 0.000 0.751 56 L CB -0.624 41.479 42.059 0.073 0.000 0.889 56 L HN -0.296 7.961 8.230 0.087 0.026 0.432 57 S N -2.341 113.422 115.700 0.105 0.000 2.402 57 S HA -0.300 4.210 4.470 0.066 0.000 0.229 57 S C 1.992 176.664 174.600 0.120 0.000 1.021 57 S CA 2.890 61.146 58.200 0.094 0.000 0.974 57 S CB 0.064 63.316 63.200 0.087 0.000 0.800 57 S HN -0.295 8.075 8.310 0.101 0.000 0.484 58 F N 4.275 124.242 119.950 0.029 0.000 2.051 58 F HA -0.248 4.298 4.527 0.032 0.000 0.296 58 F C 1.573 177.397 175.800 0.040 0.000 1.122 58 F CA 2.669 60.688 58.000 0.032 0.000 1.201 58 F CB 0.078 39.094 39.000 0.028 0.000 0.978 58 F HN -0.601 7.778 8.300 0.290 0.095 0.472 59 V N -2.933 116.747 119.914 -0.391 0.000 2.515 59 V HA -0.522 3.096 4.120 -0.837 0.000 0.250 59 V C 1.464 177.424 176.094 -0.223 0.000 1.058 59 V CA 3.084 65.108 62.300 -0.460 0.000 1.064 59 V CB -1.417 30.307 31.823 -0.165 0.000 0.675 59 V HN 0.490 8.566 8.190 -0.003 0.113 0.461 60 S N 1.675 117.315 115.700 -0.099 0.000 2.368 60 S HA -0.318 4.235 4.470 -0.045 -0.110 0.225 60 S C 2.040 176.602 174.600 -0.063 0.000 1.030 60 S CA 3.405 61.575 58.200 -0.051 0.000 0.999 60 S CB -0.228 62.969 63.200 -0.004 0.000 0.844 60 S HN 0.028 8.287 8.310 -0.054 0.018 0.459 61 R N -0.635 119.827 120.500 -0.063 0.000 2.115 61 R HA -0.144 4.176 4.340 -0.034 0.000 0.226 61 R C 2.338 178.591 176.300 -0.079 0.000 1.100 61 R CA 2.241 58.313 56.100 -0.046 0.000 0.980 61 R CB -0.858 29.444 30.300 0.002 0.000 0.875 61 R HN -0.385 7.851 8.270 -0.057 0.000 0.445 62 I N 0.775 121.252 120.570 -0.156 0.000 2.179 62 I HA -0.404 3.737 4.170 -0.049 0.000 0.242 62 I C 1.379 177.446 176.117 -0.084 0.000 1.088 62 I CA 2.672 63.891 61.300 -0.135 0.000 1.357 62 I CB -0.761 37.047 38.000 -0.320 0.000 1.051 62 I HN -0.242 7.718 8.210 -0.234 0.109 0.409 63 K N -1.237 119.105 120.400 -0.097 0.000 2.218 63 K HA -0.241 4.054 4.320 -0.042 0.000 0.205 63 K C 2.147 178.709 176.600 -0.062 0.000 1.046 63 K CA 1.850 58.100 56.287 -0.062 0.000 0.933 63 K CB -0.771 31.696 32.500 -0.056 0.000 0.728 63 K HN -0.381 7.791 8.250 -0.129 0.000 0.454 64 E N -2.843 117.313 120.200 -0.074 0.000 2.208 64 E HA -0.182 4.132 4.350 -0.060 0.000 0.193 64 E C 0.653 177.186 176.600 -0.113 0.000 0.988 64 E CA 2.063 58.419 56.400 -0.074 0.000 0.828 64 E CB 0.080 29.744 29.700 -0.060 0.000 0.763 64 E HN -0.432 7.729 8.360 -0.076 0.154 0.478 65 K N -2.789 117.504 120.400 -0.178 0.000 2.214 65 K HA 0.072 4.234 4.320 -0.264 0.000 0.210 65 K C 1.166 177.517 176.600 -0.415 0.000 1.036 65 K CA 1.334 57.407 56.287 -0.357 0.000 0.958 65 K CB 1.132 33.303 32.500 -0.548 0.000 0.973 65 K HN -0.259 7.749 8.250 -0.150 0.151 0.466 66 H N 0.450 119.506 119.070 -0.024 0.000 2.680 66 H HA 0.340 4.892 4.556 -0.006 0.000 0.260 66 H C 0.082 175.393 175.328 -0.029 0.000 1.328 66 H CA -1.616 54.422 56.048 -0.016 0.000 1.269 66 H CB -1.155 28.604 29.762 -0.005 0.000 1.446 66 H HN 0.054 8.186 8.280 -0.245 0.000 0.527 67 S N 3.143 118.867 115.700 0.040 0.000 2.515 67 S HA -0.196 4.273 4.470 -0.002 0.000 0.231 67 S C 0.947 175.559 174.600 0.021 0.000 0.987 67 S CA 1.982 60.189 58.200 0.011 0.000 0.936 67 S CB 0.196 63.390 63.200 -0.009 0.000 0.766 67 S HN -0.014 8.305 8.310 0.016 0.000 0.528 68 S N 1.957 117.687 115.700 0.051 0.000 2.387 68 S HA -0.161 4.323 4.470 0.024 0.000 0.221 68 S C 0.051 174.671 174.600 0.033 0.000 1.041 68 S CA 2.062 60.287 58.200 0.043 0.000 0.959 68 S CB 0.045 63.282 63.200 0.062 0.000 0.843 68 S HN -0.220 8.074 8.310 0.083 0.065 0.488 69 I N 2.108 122.706 120.570 0.048 0.000 2.880 69 I HA -0.286 4.015 4.170 0.006 -0.127 0.296 69 I C -0.537 175.577 176.117 -0.005 0.000 1.220 69 I CA 1.184 62.493 61.300 0.016 0.000 1.435 69 I CB 0.912 38.915 38.000 0.006 0.000 1.339 69 I HN -0.408 7.855 8.210 0.090 0.000 0.583 70 V N 9.706 129.608 119.914 -0.019 0.000 2.368 70 V HA 0.053 4.158 4.120 -0.024 0.000 0.266 70 V C -1.572 174.517 176.094 -0.009 0.000 1.045 70 V CA -0.791 61.496 62.300 -0.023 0.000 0.899 70 V CB -0.194 31.607 31.823 -0.037 0.000 1.006 70 V HN 0.250 8.425 8.190 -0.025 0.000 0.470 71 V N 6.276 126.185 119.914 -0.008 0.000 2.385 71 V HA 0.467 4.747 4.120 0.018 -0.149 0.269 71 V C -1.325 174.812 176.094 0.072 0.000 1.043 71 V CA -2.326 59.978 62.300 0.007 0.000 0.906 71 V CB -0.440 31.346 31.823 -0.063 0.000 0.995 71 V HN 0.192 8.373 8.190 -0.016 0.000 0.467 72 L N 8.645 129.933 121.223 0.109 0.000 2.294 72 L HA 0.422 4.987 4.340 0.157 -0.130 0.283 72 L C -1.272 175.710 176.870 0.185 0.000 1.015 72 L CA -0.988 53.936 54.840 0.139 0.000 0.831 72 L CB 1.625 43.742 42.059 0.096 0.000 1.217 72 L HN 0.874 9.172 8.230 0.114 0.000 0.420 73 V N 1.108 121.161 119.914 0.231 0.000 2.472 73 V HA 0.939 5.357 4.120 0.226 -0.163 0.290 73 V C -1.196 175.084 176.094 0.310 0.000 1.037 73 V CA -2.588 59.864 62.300 0.252 0.000 0.908 73 V CB 2.094 34.052 31.823 0.225 0.000 0.985 73 V HN 0.350 8.694 8.190 0.257 0.000 0.454 74 S N 5.913 121.757 115.700 0.239 0.000 2.570 74 S HA 0.850 5.565 4.470 0.126 -0.169 0.286 74 S C -0.952 173.769 174.600 0.202 0.000 1.099 74 S CA -1.263 57.041 58.200 0.174 0.000 0.913 74 S CB 3.373 66.626 63.200 0.089 0.000 1.085 74 S HN 0.327 8.754 8.310 0.196 0.000 0.480 75 S N -0.389 115.410 115.700 0.166 0.000 2.556 75 S HA 0.276 4.812 4.470 0.110 0.000 0.271 75 S C -1.170 173.462 174.600 0.053 0.000 1.135 75 S CA -1.592 56.703 58.200 0.157 0.000 0.858 75 S CB 2.793 66.169 63.200 0.293 0.000 1.114 75 S HN 0.422 8.728 8.310 -0.006 0.000 0.468 76 D N 2.207 122.626 120.400 0.033 0.000 2.178 76 D HA -0.119 4.698 4.640 -0.029 -0.194 0.202 76 D C -0.752 175.552 176.300 0.008 0.000 0.974 76 D CA 2.387 56.385 54.000 -0.002 0.000 0.841 76 D CB 0.232 41.027 40.800 -0.009 0.000 0.953 76 D HN 0.274 8.668 8.370 0.040 0.000 0.478 77 N N -0.732 117.995 118.700 0.046 0.000 2.817 77 N HA 0.331 5.088 4.740 0.029 0.000 0.234 77 N C -2.298 173.286 175.510 0.124 0.000 1.066 77 N CA -2.100 50.982 53.050 0.054 0.000 0.926 77 N CB 0.433 38.943 38.487 0.037 0.000 1.176 77 N HN -0.353 8.043 8.380 0.065 0.022 0.506 78 P HA -0.108 4.546 4.420 0.391 0.000 0.259 78 P C -0.991 176.425 177.300 0.193 0.000 1.635 78 P CA -0.326 62.873 63.100 0.165 0.000 1.199 78 P CB -1.261 30.411 31.700 -0.047 0.000 1.850 79 T N 2.539 117.217 114.554 0.207 0.000 2.945 79 T HA 0.159 4.557 4.350 0.080 0.000 0.286 79 T C 1.311 176.045 174.700 0.056 0.000 1.025 79 T CA -2.655 59.500 62.100 0.092 0.000 1.039 79 T CB 2.304 71.193 68.868 0.035 0.000 1.068 79 T HN -0.282 8.086 8.240 0.251 0.023 0.497 80 S N 5.361 121.078 115.700 0.029 0.000 2.370 80 S HA -0.267 4.210 4.470 0.012 0.000 0.226 80 S C 1.702 176.268 174.600 -0.058 0.000 1.033 80 S CA 3.751 61.951 58.200 -0.000 0.000 1.011 80 S CB -0.198 63.011 63.200 0.015 0.000 0.852 80 S HN 0.674 9.004 8.310 0.033 0.000 0.457 81 E N 0.308 120.480 120.200 -0.047 0.000 2.085 81 E HA -0.389 3.945 4.350 -0.027 0.000 0.194 81 E C 2.118 178.649 176.600 -0.116 0.000 0.994 81 E CA 3.232 59.600 56.400 -0.052 0.000 0.801 81 E CB -0.675 29.004 29.700 -0.036 0.000 0.743 81 E HN -0.704 7.634 8.360 -0.024 0.008 0.453 82 E N -1.436 118.647 120.200 -0.195 0.000 2.152 82 E HA -0.291 3.885 4.350 -0.289 0.000 0.192 82 E C 1.824 178.011 176.600 -0.687 0.000 0.983 82 E CA 2.872 59.049 56.400 -0.372 0.000 0.818 82 E CB -0.592 28.899 29.700 -0.349 0.000 0.758 82 E HN 0.018 8.208 8.360 -0.135 0.089 0.467 83 E N 0.326 120.120 120.200 -0.676 0.000 2.028 83 E HA -0.295 3.232 4.350 -1.371 0.000 0.191 83 E C 2.188 178.293 176.600 -0.826 0.000 0.988 83 E CA 3.273 59.148 56.400 -0.874 0.000 0.799 83 E CB 0.159 29.657 29.700 -0.336 0.000 0.755 83 E HN -0.350 7.683 8.360 -0.394 0.091 0.447 84 V N -3.975 115.722 119.914 -0.361 0.000 2.343 84 V HA -0.464 3.608 4.120 -0.081 0.000 0.247 84 V C 1.709 177.718 176.094 -0.142 0.000 1.051 84 V CA 4.543 66.745 62.300 -0.164 0.000 1.036 84 V CB -0.686 31.107 31.823 -0.051 0.000 0.654 84 V HN 0.352 8.284 8.190 -0.252 0.107 0.451 85 H N 0.985 119.921 119.070 -0.224 0.000 2.389 85 H HA -0.315 4.182 4.556 -0.097 0.000 0.299 85 H C 1.646 176.867 175.328 -0.178 0.000 1.081 85 H CA 3.980 59.931 56.048 -0.162 0.000 1.345 85 H CB 0.266 29.937 29.762 -0.152 0.000 1.393 85 H HN -0.149 8.085 8.280 -0.076 0.000 0.520 86 A N -0.434 122.282 122.820 -0.172 0.000 1.877 86 A HA -0.366 3.925 4.320 -0.049 0.000 0.216 86 A C 1.774 179.351 177.584 -0.011 0.000 1.186 86 A CA 3.161 55.089 52.037 -0.183 0.000 0.620 86 A CB -0.628 18.099 19.000 -0.454 0.000 0.822 86 A HN -0.147 7.625 8.150 -0.329 0.181 0.443 87 F N -3.094 116.831 119.950 -0.042 0.000 2.134 87 F HA 0.036 4.822 4.527 -0.020 -0.270 0.299 87 F C 2.473 178.244 175.800 -0.050 0.000 1.097 87 F CA 0.170 58.151 58.000 -0.032 0.000 1.264 87 F CB -0.866 38.120 39.000 -0.023 0.000 1.001 87 F HN -0.286 7.721 8.300 -0.489 0.000 0.479 88 E N -3.106 117.151 120.200 0.095 0.000 2.204 88 E HA -0.280 4.078 4.350 0.013 0.000 0.195 88 E C 2.069 178.645 176.600 -0.040 0.000 0.990 88 E CA 2.115 58.506 56.400 -0.016 0.000 0.821 88 E CB -0.440 29.182 29.700 -0.129 0.000 0.750 88 E HN -0.389 8.003 8.360 0.053 0.000 0.477 89 Q N -4.416 115.373 119.800 -0.020 0.000 2.096 89 Q HA -0.151 4.175 4.340 -0.023 0.000 0.197 89 Q C 0.780 176.788 176.000 0.013 0.000 0.964 89 Q CA 1.931 57.736 55.803 0.004 0.000 0.838 89 Q CB 1.347 30.126 28.738 0.068 0.000 0.906 89 Q HN -0.209 7.929 8.270 -0.003 0.130 0.444 90 G N -5.556 103.268 108.800 0.039 0.000 3.827 90 G HA2 -0.143 3.823 3.960 0.010 0.000 0.218 90 G HA3 -0.143 3.808 3.960 -0.014 0.000 0.218 90 G C -1.652 173.278 174.900 0.050 0.000 0.892 90 G CA -0.140 44.971 45.100 0.019 0.000 0.857 90 G HN -0.226 8.107 8.290 0.073 0.000 0.508 91 A N 0.788 123.673 122.820 0.109 0.000 2.567 91 A HA -0.260 4.125 4.320 0.109 0.000 0.240 91 A C -1.031 176.697 177.584 0.240 0.000 1.053 91 A CA 0.864 53.008 52.037 0.179 0.000 0.755 91 A CB 0.377 19.508 19.000 0.218 0.000 0.978 91 A HN -0.439 7.770 8.150 0.099 0.000 0.507 92 D N 4.019 124.501 120.400 0.137 0.000 2.183 92 D HA -0.064 4.547 4.640 -0.049 0.000 0.205 92 D C -0.129 176.177 176.300 0.011 0.000 0.962 92 D CA 1.783 55.796 54.000 0.023 0.000 0.849 92 D CB 1.485 42.280 40.800 -0.009 0.000 0.978 92 D HN 0.564 8.894 8.370 0.115 0.108 0.488 93 D N -4.589 115.952 120.400 0.236 0.000 2.753 93 D HA 0.208 5.068 4.640 0.366 0.000 0.224 93 D C -2.567 174.060 176.300 0.545 0.000 1.213 93 D CA -1.087 53.129 54.000 0.360 0.000 0.833 93 D CB 3.326 44.215 40.800 0.150 0.000 1.607 93 D HN -0.793 7.722 8.370 0.242 0.000 0.463 94 Y N 2.749 123.308 120.300 0.432 0.000 2.341 94 Y HA 0.776 5.615 4.550 0.128 -0.212 0.337 94 Y C -1.837 174.141 175.900 0.130 0.000 1.014 94 Y CA -1.927 56.276 58.100 0.172 0.000 1.111 94 Y CB 2.078 40.519 38.460 -0.032 0.000 1.194 94 Y HN 0.145 8.896 8.280 0.785 0.000 0.462 95 I N 4.473 124.907 120.570 -0.227 0.000 2.465 95 I HA 0.203 4.259 4.170 -0.190 0.000 0.291 95 I C -2.092 173.732 176.117 -0.489 0.000 1.014 95 I CA -1.744 59.403 61.300 -0.255 0.000 1.093 95 I CB 3.860 41.849 38.000 -0.018 0.000 1.267 95 I HN 0.502 8.699 8.210 -0.022 0.000 0.431 96 A N 6.353 128.960 122.820 -0.354 0.000 2.354 96 A HA 0.290 4.470 4.320 -0.412 -0.107 0.269 96 A C -1.065 176.449 177.584 -0.117 0.000 1.109 96 A CA -0.754 51.114 52.037 -0.280 0.000 0.800 96 A CB 1.192 20.083 19.000 -0.181 0.000 1.045 96 A HN 0.391 8.404 8.150 -0.229 0.000 0.489 97 K N 1.849 122.184 120.400 -0.110 0.000 2.394 97 K HA 0.496 4.726 4.320 -0.151 0.000 0.260 97 K C -1.968 174.564 176.600 -0.113 0.000 0.967 97 K CA -3.809 52.411 56.287 -0.110 0.000 0.855 97 K CB 1.844 34.302 32.500 -0.071 0.000 1.101 97 K HN 0.083 8.266 8.250 -0.112 0.000 0.433 98 P HA -0.040 4.141 4.420 -0.398 0.000 0.274 98 P C -1.897 175.271 177.300 -0.220 0.000 1.260 98 P CA -0.622 62.298 63.100 -0.301 0.000 0.793 98 P CB 0.773 32.288 31.700 -0.309 0.000 1.048 99 Y N -3.780 116.495 120.300 -0.043 0.000 2.458 99 Y HA 0.191 4.796 4.550 -0.066 -0.095 0.322 99 Y C 1.485 177.366 175.900 -0.032 0.000 1.259 99 Y CA -2.173 55.899 58.100 -0.047 0.000 1.302 99 Y CB 0.003 38.438 38.460 -0.041 0.000 1.314 99 Y HN -0.251 7.303 8.280 -1.210 0.000 0.509 100 R N -0.617 120.032 120.500 0.248 0.000 2.096 100 R HA -0.263 4.135 4.340 0.097 0.000 0.240 100 R C -0.056 176.364 176.300 0.201 0.000 1.139 100 R CA 2.258 58.447 56.100 0.149 0.000 0.952 100 R CB -0.038 30.309 30.300 0.078 0.000 0.854 100 R HN 0.487 8.879 8.270 0.204 0.000 0.436 101 S N -6.875 108.985 115.700 0.266 0.000 2.686 101 S HA -0.058 4.633 4.470 0.368 0.000 0.273 101 S C -0.477 174.070 174.600 -0.087 0.000 1.060 101 S CA -0.789 57.531 58.200 0.200 0.000 0.845 101 S CB 1.239 64.491 63.200 0.087 0.000 1.086 101 S HN -0.717 7.722 8.310 0.215 0.000 0.461 102 I N 3.804 124.342 120.570 -0.053 0.000 2.127 102 I HA -0.363 3.515 4.170 -0.487 0.000 0.241 102 I C 1.645 177.663 176.117 -0.165 0.000 1.075 102 I CA 3.448 64.625 61.300 -0.204 0.000 1.334 102 I CB -0.150 37.824 38.000 -0.044 0.000 1.040 102 I HN 0.410 8.681 8.210 0.103 0.000 0.405 103 K N -0.250 120.105 120.400 -0.075 0.000 2.127 103 K HA -0.369 3.921 4.320 -0.050 0.000 0.208 103 K C 2.242 178.805 176.600 -0.062 0.000 1.047 103 K CA 3.415 59.670 56.287 -0.053 0.000 0.927 103 K CB -1.455 31.032 32.500 -0.023 0.000 0.716 103 K HN 0.365 8.591 8.250 -0.039 0.000 0.450 104 A N -1.347 121.426 122.820 -0.079 0.000 1.873 104 A HA -0.098 4.200 4.320 -0.037 0.000 0.215 104 A C 2.086 179.605 177.584 -0.108 0.000 1.186 104 A CA 2.681 54.676 52.037 -0.069 0.000 0.616 104 A CB -0.895 18.078 19.000 -0.045 0.000 0.823 104 A HN -0.146 7.844 8.150 -0.079 0.113 0.442 105 L N -1.202 119.889 121.223 -0.221 0.000 1.989 105 L HA -0.506 3.725 4.340 -0.181 0.000 0.211 105 L C 2.404 179.200 176.870 -0.123 0.000 1.071 105 L CA 3.234 57.930 54.840 -0.239 0.000 0.749 105 L CB 0.138 41.908 42.059 -0.482 0.000 0.890 105 L HN -0.379 7.592 8.230 -0.304 0.076 0.431 106 V N -1.783 118.069 119.914 -0.104 0.000 2.261 106 V HA -0.641 3.479 4.120 0.000 0.000 0.246 106 V C 1.434 177.535 176.094 0.012 0.000 1.047 106 V CA 4.463 66.749 62.300 -0.023 0.000 1.015 106 V CB -0.458 31.353 31.823 -0.019 0.000 0.642 106 V HN 0.074 8.177 8.190 -0.145 0.000 0.446 107 A N -0.557 122.261 122.820 -0.004 0.000 1.892 107 A HA -0.286 4.304 4.320 0.040 -0.247 0.218 107 A C 1.942 179.538 177.584 0.020 0.000 1.188 107 A CA 2.953 55.000 52.037 0.017 0.000 0.631 107 A CB -0.735 18.268 19.000 0.006 0.000 0.822 107 A HN -0.069 8.064 8.150 -0.029 0.000 0.447 108 R N -2.192 118.307 120.500 -0.002 0.000 2.096 108 R HA -0.292 4.053 4.340 0.008 0.000 0.235 108 R C 2.355 178.653 176.300 -0.002 0.000 1.127 108 R CA 2.898 58.998 56.100 -0.001 0.000 0.968 108 R CB -0.370 29.924 30.300 -0.009 0.000 0.861 108 R HN -0.156 8.102 8.270 -0.021 0.000 0.440 109 I N 0.936 121.500 120.570 -0.009 0.000 2.133 109 I HA -0.580 3.568 4.170 -0.038 0.000 0.238 109 I C 1.399 177.488 176.117 -0.047 0.000 1.074 109 I CA 4.675 65.957 61.300 -0.031 0.000 1.342 109 I CB 0.155 38.136 38.000 -0.031 0.000 1.053 109 I HN -0.210 7.883 8.210 -0.011 0.111 0.404 110 E N -0.870 119.337 120.200 0.013 0.000 2.153 110 E HA -0.409 3.867 4.350 -0.122 0.000 0.194 110 E C 1.617 178.254 176.600 0.062 0.000 0.988 110 E CA 2.916 59.338 56.400 0.036 0.000 0.811 110 E CB -0.585 29.244 29.700 0.215 0.000 0.746 110 E HN 0.034 8.431 8.360 0.060 0.000 0.466 111 A N -1.376 121.479 122.820 0.057 0.000 1.968 111 A HA -0.178 4.201 4.320 0.099 0.000 0.217 111 A C 2.320 179.932 177.584 0.047 0.000 1.169 111 A CA 2.139 54.215 52.037 0.066 0.000 0.638 111 A CB -0.623 18.406 19.000 0.048 0.000 0.812 111 A HN -0.050 8.020 8.150 0.044 0.106 0.446 112 R N -1.534 118.972 120.500 0.010 0.000 2.075 112 R HA -0.147 4.181 4.340 -0.022 0.000 0.232 112 R C 1.097 177.391 176.300 -0.009 0.000 1.126 112 R CA 2.430 58.521 56.100 -0.015 0.000 0.963 112 R CB 0.626 30.908 30.300 -0.031 0.000 0.858 112 R HN -0.314 7.851 8.270 0.001 0.105 0.435 113 L N -5.227 115.994 121.223 -0.004 0.000 2.825 113 L HA 0.370 4.750 4.340 0.068 0.000 0.236 113 L C -0.359 176.629 176.870 0.197 0.000 1.301 113 L CA -0.994 53.870 54.840 0.039 0.000 0.977 113 L CB -1.386 40.625 42.059 -0.080 0.000 1.300 113 L HN -0.455 7.754 8.230 -0.035 0.000 0.486 114 R N 0.259 120.941 120.500 0.303 0.000 2.246 114 R HA -0.037 4.614 4.340 0.518 0.000 0.199 114 R C 1.051 177.654 176.300 0.504 0.000 0.984 114 R CA 2.242 58.605 56.100 0.439 0.000 1.015 114 R CB 0.393 30.889 30.300 0.327 0.000 0.930 114 R HN -0.278 8.133 8.270 0.234 0.000 0.475 115 F N -1.113 118.939 119.950 0.172 0.000 2.748 115 F HA -0.141 4.411 4.527 0.043 0.000 0.299 115 F C 0.967 176.823 175.800 0.095 0.000 1.154 115 F CA 0.165 58.219 58.000 0.090 0.000 1.446 115 F CB -0.862 38.172 39.000 0.058 0.000 1.112 115 F HN -0.087 8.534 8.300 0.596 0.036 0.584 116 W N -1.887 119.487 121.300 0.123 0.000 2.387 116 W HA -0.318 4.372 4.660 0.049 0.000 0.272 116 W C 0.161 176.691 176.519 0.017 0.000 1.224 116 W CA -0.274 57.096 57.345 0.042 0.000 1.210 116 W CB -0.017 29.433 29.460 -0.017 0.000 1.125 116 W HN -0.814 7.684 8.180 0.658 0.077 0.572 117 G N 0.181 108.544 108.800 -0.728 0.000 2.581 117 G HA2 -0.459 3.113 3.960 -0.646 0.000 0.291 117 G HA3 -0.459 3.206 3.960 -0.492 0.000 0.291 117 G C -1.373 172.736 174.900 -1.319 0.000 1.277 117 G CA 0.535 45.151 45.100 -0.807 0.000 0.959 117 G HN -0.772 7.228 8.290 -0.399 0.051 0.554 118 S N -1.113 114.146 115.700 -0.736 0.000 3.484 118 S HA -0.357 3.897 4.470 -0.360 0.000 0.384 118 S C -0.832 173.349 174.600 -0.699 0.000 0.932 118 S CA -0.131 57.700 58.200 -0.614 0.000 1.293 118 S CB -0.573 62.332 63.200 -0.492 0.000 0.919 118 S HN 0.194 8.212 8.310 -0.486 0.000 0.540 119 N N 0.000 118.451 118.700 -0.415 0.000 1.763 119 N HA 0.000 4.684 4.740 -0.094 0.000 0.220 119 N CA 0.000 52.960 53.050 -0.150 0.000 0.885 119 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 119 N HN 0.000 8.168 8.380 -0.353 0.000 0.667