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 1ppx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 4.506 4.480 0.043 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 K N 2.207 122.641 120.400 0.055 0.000 2.339 2 K HA 0.064 4.415 4.320 0.052 0.000 0.286 2 K C -1.381 175.272 176.600 0.089 0.000 1.050 2 K CA 0.075 56.398 56.287 0.059 0.000 0.956 2 K CB 0.377 32.904 32.500 0.046 0.000 0.990 2 K HN 0.039 8.317 8.250 0.048 0.000 0.475 3 K N 2.508 122.961 120.400 0.088 0.000 2.413 3 K HA 0.234 4.754 4.320 0.175 -0.095 0.257 3 K C -1.370 175.271 176.600 0.068 0.000 0.946 3 K CA -1.329 55.027 56.287 0.115 0.000 0.823 3 K CB 1.469 34.032 32.500 0.104 0.000 1.109 3 K HN 0.122 8.411 8.250 0.066 0.000 0.427 4 L N 1.664 122.928 121.223 0.068 0.000 2.296 4 L HA 0.463 4.808 4.340 0.009 0.000 0.286 4 L C -1.266 175.613 176.870 0.015 0.000 1.023 4 L CA -0.837 54.017 54.840 0.023 0.000 0.812 4 L CB 1.903 43.964 42.059 0.003 0.000 1.223 4 L HN 0.870 9.061 8.230 0.104 0.102 0.421 5 Q N 2.117 121.902 119.800 -0.025 0.000 2.226 5 Q HA 0.237 4.586 4.340 0.014 0.000 0.256 5 Q C -0.733 175.126 176.000 -0.235 0.000 0.962 5 Q CA -0.944 54.815 55.803 -0.072 0.000 0.887 5 Q CB 2.583 31.301 28.738 -0.033 0.000 1.282 5 Q HN 0.375 8.625 8.270 -0.034 0.000 0.449 6 I N 0.085 120.432 120.570 -0.371 0.000 2.607 6 I HA 0.160 4.097 4.170 -0.387 0.000 0.290 6 I C -2.505 173.194 176.117 -0.696 0.000 1.129 6 I CA -0.598 60.459 61.300 -0.406 0.000 1.042 6 I CB 4.359 42.261 38.000 -0.163 0.000 1.242 6 I HN 0.614 8.528 8.210 -0.339 0.093 0.421 7 A N 6.821 129.252 122.820 -0.647 0.000 2.319 7 A HA 0.498 4.724 4.320 -0.331 -0.105 0.310 7 A C -2.700 174.721 177.584 -0.272 0.000 1.152 7 A CA -1.494 50.238 52.037 -0.509 0.000 0.783 7 A CB 2.756 21.353 19.000 -0.672 0.000 1.184 7 A HN 0.252 8.094 8.150 -0.514 0.000 0.474 8 V N 2.475 122.302 119.914 -0.144 0.000 3.001 8 V HA 0.921 5.050 4.120 -0.211 -0.136 0.314 8 V C -2.253 173.758 176.094 -0.139 0.000 1.099 8 V CA -3.704 58.449 62.300 -0.245 0.000 0.989 8 V CB 4.323 35.854 31.823 -0.487 0.000 1.040 8 V HN 1.114 9.207 8.190 0.045 0.124 0.434 9 G N 2.816 111.534 108.800 -0.136 0.000 2.719 9 G HA2 0.521 4.729 3.960 -0.031 0.000 0.284 9 G HA3 0.521 4.536 3.960 0.092 0.000 0.284 9 G C -1.601 173.216 174.900 -0.139 0.000 1.488 9 G CA -0.199 44.869 45.100 -0.052 0.000 1.139 9 G HN -0.460 7.744 8.290 -0.143 0.000 0.552 10 I N 1.819 122.247 120.570 -0.237 0.000 2.483 10 I HA 0.033 4.154 4.170 -0.082 0.000 0.291 10 I C -0.688 175.412 176.117 -0.029 0.000 1.112 10 I CA 0.109 61.327 61.300 -0.137 0.000 1.350 10 I CB -0.592 37.301 38.000 -0.178 0.000 1.419 10 I HN -0.424 7.611 8.210 -0.292 0.000 0.523 11 I N 6.051 126.673 120.570 0.085 0.000 2.533 11 I HA -0.107 4.181 4.170 0.195 0.000 0.284 11 I C -0.463 175.958 176.117 0.506 0.000 1.109 11 I CA 0.092 61.550 61.300 0.263 0.000 1.412 11 I CB 0.165 38.280 38.000 0.191 0.000 1.396 11 I HN -0.197 8.046 8.210 0.055 0.000 0.543 12 R N 5.691 126.468 120.500 0.461 0.000 2.254 12 R HA 0.072 4.702 4.340 0.309 -0.104 0.318 12 R C -0.455 175.897 176.300 0.086 0.000 1.031 12 R CA -0.279 56.004 56.100 0.306 0.000 0.905 12 R CB 1.244 31.613 30.300 0.115 0.000 1.050 12 R HN 0.279 8.761 8.270 0.353 0.000 0.456 13 N N 4.080 122.650 118.700 -0.216 0.000 2.431 13 N HA 0.016 3.356 4.740 -2.334 0.000 0.289 13 N C 0.682 175.821 175.510 -0.618 0.000 1.277 13 N CA -1.088 51.306 53.050 -1.094 0.000 0.972 13 N CB 1.710 39.753 38.487 -0.740 0.000 1.143 13 N HN 0.697 9.021 8.380 0.100 0.116 0.578 14 E N -0.231 119.575 120.200 -0.658 0.000 2.511 14 E HA -0.112 4.033 4.350 -0.342 0.000 0.196 14 E C -0.625 175.846 176.600 -0.214 0.000 1.066 14 E CA 1.593 57.759 56.400 -0.391 0.000 0.871 14 E CB -0.307 29.153 29.700 -0.400 0.000 0.863 14 E HN 0.357 8.183 8.360 -0.890 0.000 0.520 15 N N -0.087 118.514 118.700 -0.165 0.000 2.610 15 N HA 0.031 4.738 4.740 -0.055 0.000 0.307 15 N C -0.898 174.603 175.510 -0.015 0.000 1.813 15 N CA -0.724 52.293 53.050 -0.057 0.000 0.901 15 N CB -0.528 37.958 38.487 -0.002 0.000 1.354 15 N HN -0.382 7.789 8.380 -0.218 0.078 0.491 16 N N -2.571 116.110 118.700 -0.031 0.000 2.666 16 N HA -0.450 4.291 4.740 0.002 0.000 0.248 16 N C -2.317 173.225 175.510 0.053 0.000 1.118 16 N CA 1.650 54.705 53.050 0.009 0.000 0.722 16 N CB -1.265 37.231 38.487 0.014 0.000 1.050 16 N HN -0.032 8.307 8.380 -0.069 0.000 0.550 17 E N -5.740 114.507 120.200 0.078 0.000 2.227 17 E HA 0.237 4.676 4.350 0.148 0.000 0.268 17 E C -2.421 174.354 176.600 0.291 0.000 0.907 17 E CA -1.862 54.640 56.400 0.171 0.000 0.786 17 E CB 2.729 32.554 29.700 0.210 0.000 1.191 17 E HN -0.714 7.621 8.360 0.026 0.041 0.411 18 I N 0.830 121.592 120.570 0.320 0.000 2.646 18 I HA 0.938 5.675 4.170 0.642 -0.181 0.299 18 I C -1.976 174.381 176.117 0.401 0.000 1.036 18 I CA -3.055 58.490 61.300 0.408 0.000 1.074 18 I CB 4.306 42.445 38.000 0.230 0.000 1.258 18 I HN 0.695 9.051 8.210 0.243 0.000 0.430 19 F N 9.402 129.473 119.950 0.202 0.000 2.391 19 F HA 0.646 5.502 4.527 0.196 -0.211 0.359 19 F C -1.797 174.024 175.800 0.035 0.000 1.122 19 F CA -1.621 56.445 58.000 0.109 0.000 1.120 19 F CB 0.663 39.657 39.000 -0.010 0.000 1.142 19 F HN -0.522 8.043 8.300 0.440 0.000 0.483 20 I N 2.578 122.907 120.570 -0.403 0.000 2.822 20 I HA 0.344 4.140 4.170 -0.623 0.000 0.312 20 I C -1.557 174.247 176.117 -0.521 0.000 1.011 20 I CA -1.726 59.270 61.300 -0.508 0.000 1.105 20 I CB 2.278 40.112 38.000 -0.278 0.000 1.291 20 I HN -0.425 7.724 8.210 -0.102 0.000 0.474 21 T N 1.422 115.708 114.554 -0.446 0.000 2.744 21 T HA 0.192 4.428 4.350 -0.190 0.000 0.291 21 T C -1.367 173.215 174.700 -0.197 0.000 0.957 21 T CA -1.052 60.890 62.100 -0.264 0.000 1.002 21 T CB 1.086 69.826 68.868 -0.213 0.000 0.919 21 T HN 0.187 8.161 8.240 -0.443 0.000 0.468 22 R N 6.704 127.132 120.500 -0.119 0.000 2.720 22 R HA 0.249 4.515 4.340 -0.124 0.000 0.272 22 R C -0.118 176.140 176.300 -0.070 0.000 0.991 22 R CA -2.089 53.953 56.100 -0.095 0.000 1.010 22 R CB 2.698 32.961 30.300 -0.061 0.000 1.141 22 R HN -0.042 8.180 8.270 -0.080 0.000 0.494 23 R N 4.273 124.734 120.500 -0.063 0.000 4.510 23 R HA -0.163 4.134 4.340 -0.071 0.000 0.170 23 R C -0.514 175.783 176.300 -0.006 0.000 1.906 23 R CA -0.126 55.946 56.100 -0.047 0.000 1.492 23 R CB -2.882 27.396 30.300 -0.038 0.000 1.383 23 R HN 0.613 8.843 8.270 -0.066 0.000 0.823 24 A N 0.815 123.630 122.820 -0.008 0.000 4.191 24 A HA -0.452 3.872 4.320 0.007 0.000 0.361 24 A C -1.297 176.292 177.584 0.009 0.000 1.622 24 A CA 2.358 54.400 52.037 0.009 0.000 0.840 24 A CB -1.048 17.969 19.000 0.027 0.000 1.507 24 A HN 0.783 8.837 8.150 -0.022 0.083 0.562 25 A N 0.298 123.129 122.820 0.019 0.000 2.664 25 A HA 0.136 4.461 4.320 0.008 0.000 0.300 25 A C -1.631 175.964 177.584 0.018 0.000 1.210 25 A CA -0.408 51.637 52.037 0.013 0.000 0.863 25 A CB 0.917 19.922 19.000 0.007 0.000 1.464 25 A HN -0.140 8.030 8.150 0.033 0.000 0.438 26 D N 2.953 123.366 120.400 0.022 0.000 4.488 26 D HA -0.358 4.297 4.640 0.025 0.000 0.303 26 D C 0.106 176.425 176.300 0.032 0.000 2.374 26 D CA 0.825 54.839 54.000 0.023 0.000 1.117 26 D CB 0.041 40.846 40.800 0.009 0.000 1.102 26 D HN 0.079 8.460 8.370 0.019 0.000 1.284 27 A N -2.630 120.194 122.820 0.007 0.000 2.816 27 A HA -0.248 4.040 4.320 -0.054 0.000 0.270 27 A C -0.889 176.665 177.584 -0.051 0.000 1.413 27 A CA 1.218 53.232 52.037 -0.038 0.000 0.866 27 A CB -0.910 18.058 19.000 -0.053 0.000 1.032 27 A HN 0.135 8.286 8.150 0.003 0.000 0.642 28 H N -4.467 114.593 119.070 -0.017 0.000 4.466 28 H HA -0.007 4.538 4.556 -0.019 0.000 0.276 28 H C -1.701 173.611 175.328 -0.027 0.000 1.064 28 H CA -0.229 55.806 56.048 -0.021 0.000 1.266 28 H CB 0.027 29.776 29.762 -0.022 0.000 3.605 28 H HN -0.202 8.089 8.280 0.083 0.039 0.588 29 M N -1.406 118.255 119.600 0.102 0.000 3.865 29 M HA -0.309 4.188 4.480 0.028 0.000 0.160 29 M C -0.539 175.769 176.300 0.014 0.000 1.498 29 M CA 0.222 55.546 55.300 0.040 0.000 1.040 29 M CB -0.703 31.911 32.600 0.022 0.000 1.331 29 M HN -0.149 8.190 8.290 0.082 0.000 0.362 30 A N 3.470 126.298 122.820 0.014 0.000 2.216 30 A HA -0.217 4.103 4.320 -0.001 0.000 0.214 30 A C 0.506 178.083 177.584 -0.011 0.000 1.160 30 A CA 1.836 53.873 52.037 0.002 0.000 0.725 30 A CB -0.194 18.811 19.000 0.007 0.000 0.784 30 A HN 0.449 8.611 8.150 0.019 0.000 0.472 31 N N -3.965 114.727 118.700 -0.014 0.000 2.322 31 N HA -0.093 4.723 4.740 0.000 -0.076 0.216 31 N C -0.622 174.851 175.510 -0.061 0.000 1.144 31 N CA 0.363 53.403 53.050 -0.017 0.000 0.830 31 N CB -0.242 38.240 38.487 -0.007 0.000 1.034 31 N HN -0.084 8.219 8.380 -0.009 0.072 0.484 32 K N -0.512 119.840 120.400 -0.079 0.000 2.593 32 K HA 0.145 4.425 4.320 -0.188 -0.073 0.208 32 K C -1.365 175.150 176.600 -0.141 0.000 1.051 32 K CA -1.423 54.783 56.287 -0.134 0.000 1.111 32 K CB 0.211 32.635 32.500 -0.126 0.000 0.849 32 K HN -0.683 7.428 8.250 -0.059 0.104 0.479 33 L N 2.301 123.463 121.223 -0.103 0.000 2.838 33 L HA -0.280 4.070 4.340 -0.150 -0.099 0.287 33 L C -0.899 175.816 176.870 -0.258 0.000 1.124 33 L CA 1.462 56.218 54.840 -0.140 0.000 1.091 33 L CB -0.819 41.189 42.059 -0.086 0.000 1.448 33 L HN 0.510 8.543 8.230 -0.063 0.159 0.455 34 E N 5.615 125.611 120.200 -0.341 0.000 2.568 34 E HA 0.225 4.078 4.350 -0.828 0.000 0.242 34 E C -1.632 174.554 176.600 -0.690 0.000 0.945 34 E CA -1.700 54.365 56.400 -0.559 0.000 0.918 34 E CB 4.233 33.789 29.700 -0.239 0.000 1.386 34 E HN -0.108 8.097 8.360 -0.258 0.000 0.426 35 F N -4.266 115.575 119.950 -0.183 0.000 2.575 35 F HA 0.307 4.632 4.527 -0.337 0.000 0.330 35 F C -1.703 173.935 175.800 -0.269 0.000 1.056 35 F CA -3.614 54.217 58.000 -0.282 0.000 0.964 35 F CB -0.667 38.143 39.000 -0.317 0.000 1.258 35 F HN -0.166 8.099 8.300 -0.058 0.000 0.484 36 P HA -0.036 4.327 4.420 -0.096 0.000 0.271 36 P C -0.864 176.371 177.300 -0.107 0.000 1.244 36 P CA -0.115 62.925 63.100 -0.099 0.000 0.793 36 P CB 0.770 32.418 31.700 -0.086 0.000 0.984 37 G N -3.520 105.201 108.800 -0.132 0.000 2.754 37 G HA2 -0.286 3.552 3.960 -0.203 0.000 0.215 37 G HA3 -0.286 3.755 3.960 -0.202 -0.202 0.215 37 G C -1.353 173.430 174.900 -0.195 0.000 1.121 37 G CA -0.410 44.579 45.100 -0.185 0.000 0.954 37 G HN 0.351 8.693 8.290 -0.118 -0.123 0.511 38 G N -0.822 107.879 108.800 -0.164 0.000 2.513 38 G HA2 0.532 4.385 3.960 -0.178 0.000 0.317 38 G HA3 0.532 4.417 3.960 -0.125 0.000 0.317 38 G C -1.482 173.327 174.900 -0.151 0.000 1.277 38 G CA -1.213 43.794 45.100 -0.155 0.000 0.955 38 G HN -0.356 8.164 8.290 -0.146 -0.318 0.484 39 K N 2.666 122.971 120.400 -0.159 0.000 3.464 39 K HA -0.333 3.918 4.320 -0.116 0.000 0.286 39 K C -0.494 176.011 176.600 -0.158 0.000 1.352 39 K CA 0.869 57.076 56.287 -0.133 0.000 0.928 39 K CB -0.523 31.918 32.500 -0.099 0.000 1.424 39 K HN 0.416 8.562 8.250 -0.173 0.000 0.484 40 I N -7.226 113.204 120.570 -0.234 0.000 2.423 40 I HA -0.342 3.705 4.170 -0.205 0.000 0.254 40 I C 1.068 177.062 176.117 -0.205 0.000 1.151 40 I CA 2.144 63.285 61.300 -0.265 0.000 1.421 40 I CB 0.261 37.993 38.000 -0.446 0.000 1.079 40 I HN -0.163 7.831 8.210 -0.269 0.055 0.431 41 E N -1.240 118.843 120.200 -0.196 0.000 2.017 41 E HA -0.444 3.860 4.350 -0.077 0.000 0.220 41 E C 1.333 177.907 176.600 -0.043 0.000 1.032 41 E CA 2.212 58.554 56.400 -0.098 0.000 0.888 41 E CB -0.713 28.943 29.700 -0.073 0.000 0.801 41 E HN -0.708 7.476 8.360 -0.228 0.039 0.503 42 M N -2.754 116.822 119.600 -0.040 0.000 5.256 42 M HA -0.393 4.075 4.480 -0.019 0.000 0.282 42 M C 1.253 177.553 176.300 -0.000 0.000 0.417 42 M CA 2.161 57.448 55.300 -0.022 0.000 1.044 42 M CB -1.161 31.420 32.600 -0.031 0.000 1.382 42 M HN 0.174 8.433 8.290 -0.051 0.000 0.438 43 G N -2.791 106.014 108.800 0.008 0.000 5.540 43 G HA2 0.014 3.996 3.960 0.036 0.000 0.197 43 G HA3 0.014 3.987 3.960 0.021 0.000 0.197 43 G C -1.130 173.793 174.900 0.038 0.000 0.747 43 G CA -0.283 44.833 45.100 0.026 0.000 0.706 43 G HN 0.025 8.316 8.290 -0.001 -0.001 0.292 44 E N 0.794 121.022 120.200 0.046 0.000 2.602 44 E HA 0.221 4.601 4.350 0.052 0.000 0.255 44 E C -0.487 176.185 176.600 0.119 0.000 1.268 44 E CA -1.081 55.359 56.400 0.066 0.000 1.007 44 E CB 1.879 31.606 29.700 0.046 0.000 1.208 44 E HN -0.391 7.990 8.360 0.035 0.000 0.584 45 T N -0.988 113.649 114.554 0.138 0.000 2.943 45 T HA 0.322 4.758 4.350 0.143 0.000 0.284 45 T C -0.497 174.362 174.700 0.265 0.000 1.015 45 T CA -3.104 59.092 62.100 0.161 0.000 1.042 45 T CB 0.192 69.129 68.868 0.116 0.000 1.055 45 T HN -0.102 8.207 8.240 0.116 0.000 0.500 46 P HA -0.234 4.183 4.420 -0.005 0.000 0.219 46 P C 0.132 177.616 177.300 0.306 0.000 1.145 46 P CA 2.487 65.635 63.100 0.079 0.000 0.813 46 P CB 0.215 31.821 31.700 -0.157 0.000 0.771 47 E N -3.866 116.510 120.200 0.293 0.000 2.206 47 E HA 0.048 4.766 4.350 0.614 0.000 0.195 47 E C 1.820 178.577 176.600 0.262 0.000 0.935 47 E CA 1.728 58.354 56.400 0.376 0.000 0.875 47 E CB 0.136 30.009 29.700 0.287 0.000 0.841 47 E HN 0.026 8.460 8.360 0.210 0.052 0.477 48 Q N -0.826 119.088 119.800 0.190 0.000 2.378 48 Q HA -0.138 4.258 4.340 0.093 0.000 0.205 48 Q C 2.087 178.121 176.000 0.057 0.000 0.954 48 Q CA 2.139 58.006 55.803 0.107 0.000 0.901 48 Q CB -0.147 28.643 28.738 0.087 0.000 0.981 48 Q HN 0.132 8.517 8.270 0.190 0.000 0.483 49 A N 0.133 123.030 122.820 0.128 0.000 1.883 49 A HA -0.198 4.339 4.320 -0.005 -0.220 0.217 49 A C 1.555 179.059 177.584 -0.133 0.000 1.186 49 A CA 3.705 55.763 52.037 0.034 0.000 0.624 49 A CB -0.541 18.539 19.000 0.133 0.000 0.822 49 A HN 0.662 8.813 8.150 0.243 0.144 0.444 50 V N -4.466 115.338 119.914 -0.183 0.000 2.346 50 V HA -0.253 3.618 4.120 -0.416 0.000 0.244 50 V C 1.244 177.098 176.094 -0.399 0.000 1.037 50 V CA 2.374 64.403 62.300 -0.452 0.000 1.029 50 V CB -0.581 30.645 31.823 -0.994 0.000 0.663 50 V HN -0.692 7.493 8.190 -0.008 0.000 0.454 51 V N 0.198 119.930 119.914 -0.304 0.000 2.380 51 V HA -0.524 3.474 4.120 -0.204 0.000 0.251 51 V C 2.393 178.396 176.094 -0.151 0.000 1.063 51 V CA 4.278 66.478 62.300 -0.167 0.000 1.055 51 V CB -1.063 30.767 31.823 0.012 0.000 0.657 51 V HN -0.779 7.246 8.190 -0.275 0.000 0.455 52 R N -1.538 118.886 120.500 -0.126 0.000 2.055 52 R HA -0.176 4.108 4.340 -0.093 0.000 0.226 52 R C 2.824 179.036 176.300 -0.147 0.000 1.135 52 R CA 2.863 58.898 56.100 -0.108 0.000 0.959 52 R CB -0.176 30.083 30.300 -0.069 0.000 0.854 52 R HN -0.104 8.082 8.270 -0.113 0.015 0.431 53 E N 0.009 120.104 120.200 -0.175 0.000 2.265 53 E HA -0.242 4.015 4.350 -0.155 0.000 0.196 53 E C 2.046 178.508 176.600 -0.230 0.000 0.996 53 E CA 1.990 58.276 56.400 -0.190 0.000 0.832 53 E CB -0.564 29.011 29.700 -0.209 0.000 0.756 53 E HN -0.679 7.574 8.360 -0.178 0.000 0.491 54 L N -0.010 121.045 121.223 -0.282 0.000 2.043 54 L HA -0.416 3.717 4.340 -0.345 0.000 0.212 54 L C 1.629 178.299 176.870 -0.335 0.000 1.075 54 L CA 3.680 58.309 54.840 -0.351 0.000 0.752 54 L CB -0.300 41.481 42.059 -0.464 0.000 0.891 54 L HN 0.603 8.442 8.230 -0.279 0.224 0.432 55 Q N -2.771 116.857 119.800 -0.288 0.000 2.224 55 Q HA -0.372 3.734 4.340 -0.390 0.000 0.203 55 Q C 2.367 178.158 176.000 -0.348 0.000 0.970 55 Q CA 3.283 58.897 55.803 -0.315 0.000 0.865 55 Q CB -0.411 28.205 28.738 -0.204 0.000 0.922 55 Q HN -0.674 7.450 8.270 -0.244 0.000 0.445 56 E N -2.378 117.678 120.200 -0.239 0.000 2.216 56 E HA -0.207 4.060 4.350 -0.138 0.000 0.192 56 E C 1.078 177.568 176.600 -0.183 0.000 0.988 56 E CA 2.347 58.643 56.400 -0.173 0.000 0.834 56 E CB -0.052 29.577 29.700 -0.119 0.000 0.772 56 E HN -0.778 7.296 8.360 -0.217 0.155 0.479 57 E N -5.836 114.230 120.200 -0.224 0.000 2.498 57 E HA 0.126 4.474 4.350 -0.107 -0.062 0.203 57 E C 0.505 176.977 176.600 -0.213 0.000 1.013 57 E CA -0.258 56.042 56.400 -0.166 0.000 0.927 57 E CB 1.049 30.668 29.700 -0.134 0.000 1.012 57 E HN -0.079 7.975 8.360 -0.254 0.153 0.482 58 V N -4.795 114.864 119.914 -0.425 0.000 3.165 58 V HA 0.196 4.048 4.120 -0.446 0.000 0.231 58 V C 0.637 175.969 176.094 -1.270 0.000 1.365 58 V CA 0.396 62.349 62.300 -0.577 0.000 1.286 58 V CB 1.382 32.959 31.823 -0.410 0.000 1.081 58 V HN -0.209 7.527 8.190 -0.474 0.169 0.477 59 G N 0.721 108.713 108.800 -1.347 0.000 2.530 59 G HA2 -0.350 3.087 3.960 -1.302 0.000 0.247 59 G HA3 -0.350 0.482 3.960 -5.213 0.000 0.247 59 G C -0.248 174.017 174.900 -1.058 0.000 1.067 59 G CA 1.778 45.544 45.100 -2.224 0.000 0.650 59 G HN -0.511 7.158 8.290 -0.842 0.116 0.531 60 I N -2.704 117.378 120.570 -0.814 0.000 3.418 60 I HA 0.130 4.464 4.170 0.274 0.000 0.279 60 I C -0.750 175.330 176.117 -0.062 0.000 1.143 60 I CA -0.673 60.590 61.300 -0.062 0.000 0.983 60 I CB 0.700 38.736 38.000 0.060 0.000 1.558 60 I HN -0.264 7.095 8.210 -1.162 0.154 0.766 61 T N -3.658 110.923 114.554 0.045 0.000 3.149 61 T HA 0.451 4.794 4.350 -0.011 0.000 0.373 61 T C -1.719 173.020 174.700 0.065 0.000 1.364 61 T CA -3.144 58.974 62.100 0.031 0.000 1.110 61 T CB -0.325 68.570 68.868 0.045 0.000 1.127 61 T HN 0.189 8.492 8.240 0.105 0.000 0.576 62 P HA 0.280 4.865 4.420 0.166 -0.065 0.298 62 P C -1.504 175.888 177.300 0.153 0.000 1.334 62 P CA -1.136 62.061 63.100 0.161 0.000 0.942 62 P CB 1.770 33.621 31.700 0.253 0.000 1.162 63 Q N 1.736 121.621 119.800 0.142 0.000 2.780 63 Q HA -0.063 4.338 4.340 0.103 0.000 0.234 63 Q C -1.089 175.051 176.000 0.232 0.000 1.355 63 Q CA -0.189 55.693 55.803 0.133 0.000 0.919 63 Q CB -1.102 27.683 28.738 0.077 0.000 1.645 63 Q HN 0.506 8.849 8.270 0.123 0.000 0.568 64 H N 2.756 121.917 119.070 0.151 0.000 2.538 64 H HA 0.033 4.725 4.556 0.227 0.000 0.353 64 H C -2.046 173.516 175.328 0.391 0.000 1.109 64 H CA -0.434 55.748 56.048 0.223 0.000 1.192 64 H CB 2.138 31.999 29.762 0.165 0.000 1.555 64 H HN 0.178 8.595 8.280 0.284 0.034 0.518 65 F N 4.721 124.889 119.950 0.365 0.000 4.433 65 F HA 0.026 4.955 4.527 0.669 0.000 0.307 65 F C -2.172 173.863 175.800 0.392 0.000 0.850 65 F CA -0.023 58.257 58.000 0.467 0.000 0.773 65 F CB 1.919 41.109 39.000 0.316 0.000 1.912 65 F HN -0.265 8.203 8.300 0.279 0.000 0.446 66 S N -0.461 115.344 115.700 0.175 0.000 3.568 66 S HA -0.241 4.173 4.470 -0.094 0.000 0.835 66 S C -1.409 173.091 174.600 -0.167 0.000 1.288 66 S CA 1.179 59.375 58.200 -0.007 0.000 0.971 66 S CB 0.239 63.496 63.200 0.095 0.000 0.503 66 S HN -0.147 8.238 8.310 0.124 0.000 0.380 67 L N 2.482 123.500 121.223 -0.343 0.000 2.345 67 L HA 0.208 4.225 4.340 -0.538 0.000 0.274 67 L C -1.630 175.137 176.870 -0.171 0.000 0.999 67 L CA -0.988 53.557 54.840 -0.491 0.000 0.849 67 L CB 0.834 42.405 42.059 -0.813 0.000 1.220 67 L HN 0.128 8.199 8.230 -0.265 0.000 0.422 68 F N 7.687 127.544 119.950 -0.155 0.000 2.187 68 F HA -0.029 4.447 4.527 -0.084 0.000 0.295 68 F C -0.573 175.172 175.800 -0.091 0.000 1.091 68 F CA 1.062 59.014 58.000 -0.080 0.000 1.308 68 F CB 1.623 40.616 39.000 -0.012 0.000 1.030 68 F HN 0.087 8.481 8.300 0.227 0.042 0.487 69 E N -3.978 116.001 120.200 -0.368 0.000 2.403 69 E HA 0.191 4.245 4.350 -0.494 0.000 0.280 69 E C -2.750 173.792 176.600 -0.097 0.000 1.101 69 E CA -0.197 55.880 56.400 -0.539 0.000 0.856 69 E CB 3.297 32.285 29.700 -1.188 0.000 1.303 69 E HN 0.064 8.452 8.360 0.225 0.107 0.441 70 K N 0.583 120.896 120.400 -0.144 0.000 2.513 70 K HA 0.476 4.929 4.320 0.221 0.000 0.251 70 K C -1.978 174.610 176.600 -0.020 0.000 0.939 70 K CA -1.070 55.223 56.287 0.010 0.000 0.793 70 K CB 2.528 34.973 32.500 -0.092 0.000 1.241 70 K HN 0.117 8.226 8.250 -0.236 0.000 0.431 71 L N 3.532 124.810 121.223 0.092 0.000 2.365 71 L HA 0.419 4.776 4.340 0.028 0.000 0.273 71 L C -2.208 174.789 176.870 0.212 0.000 1.000 71 L CA -0.575 54.316 54.840 0.084 0.000 0.819 71 L CB 3.999 46.066 42.059 0.013 0.000 1.284 71 L HN 1.049 9.424 8.230 0.243 0.000 0.418 72 E N 6.323 126.645 120.200 0.204 0.000 2.235 72 E HA 0.149 4.685 4.350 0.309 0.000 0.252 72 E C -1.954 174.891 176.600 0.409 0.000 0.886 72 E CA -0.712 55.854 56.400 0.276 0.000 0.767 72 E CB 1.734 31.541 29.700 0.178 0.000 1.205 72 E HN 0.184 8.637 8.360 0.155 0.000 0.421 73 Y N 6.628 127.099 120.300 0.284 0.000 2.536 73 Y HA 0.240 4.917 4.550 0.212 0.000 0.347 73 Y C -2.140 173.958 175.900 0.329 0.000 1.000 73 Y CA -1.749 56.511 58.100 0.266 0.000 1.051 73 Y CB 4.279 42.878 38.460 0.232 0.000 1.259 73 Y HN -0.051 8.518 8.280 0.482 0.000 0.468 74 E N 2.703 122.686 120.200 -0.361 0.000 2.210 74 E HA 0.148 4.477 4.350 -0.035 0.000 0.266 74 E C -2.324 174.133 176.600 -0.238 0.000 0.883 74 E CA -1.566 54.610 56.400 -0.373 0.000 0.761 74 E CB 2.228 31.380 29.700 -0.915 0.000 1.156 74 E HN -0.136 7.657 8.360 -0.946 0.000 0.412 75 F N 2.440 122.273 119.950 -0.196 0.000 2.408 75 F HA 0.312 4.760 4.527 -0.133 0.000 0.325 75 F C -1.024 174.711 175.800 -0.108 0.000 1.082 75 F CA -2.463 55.471 58.000 -0.110 0.000 1.032 75 F CB 1.332 40.331 39.000 -0.003 0.000 1.259 75 F HN 0.828 9.142 8.300 0.223 0.120 0.503 76 P HA -0.222 4.140 4.420 -0.097 0.000 0.231 76 P C -1.052 176.258 177.300 0.018 0.000 1.210 76 P CA 1.562 64.629 63.100 -0.055 0.000 1.332 76 P CB -1.875 29.784 31.700 -0.068 0.000 1.594 77 D N -3.302 117.098 120.400 0.001 0.000 3.044 77 D HA -0.374 4.267 4.640 0.001 0.000 0.206 77 D C -2.462 173.873 176.300 0.058 0.000 1.053 77 D CA 1.499 55.511 54.000 0.020 0.000 0.990 77 D CB 0.071 40.884 40.800 0.022 0.000 1.078 77 D HN 0.346 8.678 8.370 -0.040 0.015 0.433 78 R N -1.835 118.722 120.500 0.096 0.000 2.545 78 R HA 0.366 4.957 4.340 0.107 -0.187 0.289 78 R C -1.211 175.191 176.300 0.169 0.000 1.327 78 R CA -0.762 55.415 56.100 0.129 0.000 1.040 78 R CB 1.694 32.074 30.300 0.134 0.000 1.176 78 R HN 0.065 8.189 8.270 0.097 0.205 0.518 79 H N 8.241 127.354 119.070 0.072 0.000 3.086 79 H HA 0.077 4.681 4.556 0.079 0.000 0.265 79 H C -1.888 173.490 175.328 0.084 0.000 1.092 79 H CA 0.075 56.169 56.048 0.076 0.000 1.487 79 H CB 0.462 30.262 29.762 0.064 0.000 1.514 79 H HN 0.008 8.421 8.280 0.221 0.000 0.497 80 I N 9.243 130.018 120.570 0.341 0.000 2.312 80 I HA 0.734 5.229 4.170 0.127 -0.249 0.290 80 I C -1.837 174.437 176.117 0.262 0.000 1.008 80 I CA -2.096 59.324 61.300 0.200 0.000 1.226 80 I CB 2.355 40.399 38.000 0.073 0.000 1.371 80 I HN -0.203 8.235 8.210 0.380 0.000 0.468 81 T N 10.781 125.454 114.554 0.199 0.000 2.795 81 T HA 0.280 4.829 4.350 0.331 0.000 0.282 81 T C -1.561 173.316 174.700 0.295 0.000 0.980 81 T CA -0.553 61.727 62.100 0.299 0.000 1.012 81 T CB 1.323 70.427 68.868 0.394 0.000 0.936 81 T HN 0.669 8.987 8.240 0.130 0.000 0.457 82 L N 6.027 127.524 121.223 0.456 0.000 2.372 82 L HA 0.537 5.212 4.340 0.272 -0.172 0.273 82 L C -2.378 174.977 176.870 0.808 0.000 0.989 82 L CA -0.886 54.254 54.840 0.500 0.000 0.841 82 L CB 2.793 45.190 42.059 0.563 0.000 1.225 82 L HN 0.839 9.351 8.230 0.470 0.000 0.414 83 W N 3.760 125.291 121.300 0.386 0.000 2.376 83 W HA 0.322 5.211 4.660 0.382 0.000 0.312 83 W C -1.730 175.137 176.519 0.581 0.000 1.060 83 W CA -3.678 53.937 57.345 0.450 0.000 1.221 83 W CB 0.635 30.375 29.460 0.467 0.000 1.281 83 W HN 1.017 9.280 8.180 0.312 0.104 0.456 84 F N 1.749 121.943 119.950 0.406 0.000 2.332 84 F HA 0.363 5.163 4.527 0.212 -0.146 0.368 84 F C -0.924 175.094 175.800 0.364 0.000 1.110 84 F CA -2.242 55.956 58.000 0.331 0.000 1.087 84 F CB 0.312 39.550 39.000 0.397 0.000 1.235 84 F HN 0.908 9.586 8.300 0.785 0.093 0.470 85 W N 4.037 125.420 121.300 0.138 0.000 2.449 85 W HA 0.166 4.935 4.660 0.119 -0.038 0.331 85 W C -1.915 174.587 176.519 -0.029 0.000 1.119 85 W CA -0.856 56.530 57.345 0.069 0.000 1.240 85 W CB 1.704 31.187 29.460 0.038 0.000 1.251 85 W HN 1.321 9.687 8.180 0.523 0.128 0.576 86 L N 1.995 123.323 121.223 0.175 0.000 2.270 86 L HA 0.254 4.601 4.340 0.011 0.000 0.286 86 L C -1.083 175.786 176.870 -0.002 0.000 1.059 86 L CA -0.757 54.128 54.840 0.074 0.000 0.839 86 L CB 0.988 43.125 42.059 0.130 0.000 1.221 86 L HN 0.108 8.378 8.230 0.146 0.048 0.431 87 V N 6.005 125.835 119.914 -0.140 0.000 2.732 87 V HA -0.052 3.946 4.120 -0.204 0.000 0.297 87 V C -0.445 175.657 176.094 0.014 0.000 1.060 87 V CA 0.505 62.689 62.300 -0.193 0.000 1.038 87 V CB 0.555 32.170 31.823 -0.346 0.000 1.003 87 V HN -0.352 7.748 8.190 -0.150 0.000 0.481 88 E N 3.155 123.402 120.200 0.078 0.000 2.399 88 E HA 0.035 4.421 4.350 0.060 0.000 0.205 88 E C -0.671 175.969 176.600 0.067 0.000 0.906 88 E CA 0.034 56.480 56.400 0.076 0.000 0.998 88 E CB 2.375 32.121 29.700 0.075 0.000 1.002 88 E HN -0.172 8.255 8.360 0.111 0.000 0.501 89 R N -1.105 119.465 120.500 0.116 0.000 2.690 89 R HA 0.366 4.905 4.340 -0.054 -0.231 0.269 89 R C -2.544 173.878 176.300 0.204 0.000 1.037 89 R CA -0.334 55.796 56.100 0.049 0.000 0.877 89 R CB 3.284 33.570 30.300 -0.024 0.000 1.255 89 R HN -0.554 7.819 8.270 0.172 0.000 0.467 90 W N 0.103 121.391 121.300 -0.021 0.000 3.405 90 W HA 0.213 4.873 4.660 0.000 0.000 0.329 90 W C -1.928 174.549 176.519 -0.070 0.000 1.142 90 W CA -1.457 55.871 57.345 -0.027 0.000 1.235 90 W CB 1.526 30.975 29.460 -0.018 0.000 1.341 90 W HN -0.079 7.921 8.180 -0.300 0.000 0.481 91 E N 6.291 126.593 120.200 0.171 0.000 2.383 91 E HA -0.060 4.262 4.350 -0.046 0.000 0.264 91 E C 0.322 177.045 176.600 0.204 0.000 1.050 91 E CA 0.704 57.154 56.400 0.083 0.000 0.896 91 E CB 0.935 30.679 29.700 0.073 0.000 0.982 91 E HN -0.168 8.309 8.360 0.195 0.000 0.424 92 G N 3.111 111.971 108.800 0.100 0.000 2.634 92 G HA2 -0.422 3.595 3.960 0.095 0.000 0.318 92 G HA3 -0.422 3.649 3.960 0.184 0.000 0.318 92 G C -1.660 173.425 174.900 0.307 0.000 1.207 92 G CA 0.708 45.904 45.100 0.161 0.000 0.987 92 G HN 0.252 8.545 8.290 0.004 0.000 0.547 93 E N 1.341 121.746 120.200 0.342 0.000 2.340 93 E HA 0.314 4.973 4.350 0.515 0.000 0.273 93 E C -2.829 173.804 176.600 0.055 0.000 0.891 93 E CA -3.731 52.858 56.400 0.316 0.000 0.757 93 E CB 2.843 32.743 29.700 0.333 0.000 1.231 93 E HN -0.124 8.417 8.360 0.303 0.000 0.439 94 P HA 0.073 4.192 4.420 -0.501 0.000 0.282 94 P C -1.680 175.424 177.300 -0.327 0.000 1.262 94 P CA -0.128 62.590 63.100 -0.637 0.000 0.773 94 P CB 0.474 31.415 31.700 -1.266 0.000 0.879 95 W N 2.040 123.213 121.300 -0.212 0.000 4.705 95 W HA 0.130 4.712 4.660 -0.129 0.000 0.194 95 W C -0.747 175.741 176.519 -0.052 0.000 0.966 95 W CA -0.815 56.461 57.345 -0.115 0.000 2.145 95 W CB 0.471 29.886 29.460 -0.074 0.000 0.852 95 W HN 0.743 8.394 8.180 -0.684 0.119 0.946 96 G N 2.621 111.171 108.800 -0.417 0.000 2.704 96 G HA2 -0.480 3.183 3.960 -0.779 0.000 0.344 96 G HA3 -0.480 3.281 3.960 -0.338 -0.004 0.344 96 G C -1.052 173.942 174.900 0.157 0.000 1.200 96 G CA 1.573 46.469 45.100 -0.341 0.000 0.962 96 G HN -0.188 7.054 8.290 -1.712 0.021 0.552 97 K N 2.092 122.530 120.400 0.064 0.000 2.267 97 K HA -0.008 4.381 4.320 0.115 0.000 0.226 97 K C -1.758 174.855 176.600 0.022 0.000 1.767 97 K CA 0.012 56.349 56.287 0.084 0.000 0.718 97 K CB -0.727 31.834 32.500 0.100 0.000 1.393 97 K HN -0.157 8.088 8.250 -0.009 0.000 0.367 98 E N 1.342 121.553 120.200 0.019 0.000 2.140 98 E HA 0.031 4.449 4.350 -0.037 -0.091 0.191 98 E C 0.406 176.997 176.600 -0.016 0.000 0.973 98 E CA 0.475 56.866 56.400 -0.015 0.000 0.829 98 E CB 0.539 30.227 29.700 -0.020 0.000 0.781 98 E HN -0.031 8.359 8.360 0.049 0.000 0.466 99 G N -2.353 106.451 108.800 0.006 0.000 2.260 99 G HA2 -0.219 3.745 3.960 0.007 0.000 0.179 99 G HA3 -0.219 3.726 3.960 -0.024 0.000 0.179 99 G C -1.592 173.304 174.900 -0.006 0.000 1.002 99 G CA -0.287 44.810 45.100 -0.005 0.000 0.677 99 G HN 0.375 8.683 8.290 0.031 0.000 0.486 100 Q N 0.310 120.112 119.800 0.002 0.000 2.589 100 Q HA 0.373 4.715 4.340 0.002 0.000 0.245 100 Q C -2.706 173.322 176.000 0.046 0.000 0.931 100 Q CA -3.386 52.417 55.803 0.000 0.000 0.730 100 Q CB 1.994 30.705 28.738 -0.045 0.000 1.315 100 Q HN -0.200 8.179 8.270 0.011 -0.102 0.469 101 P HA -0.112 4.401 4.420 0.154 0.000 0.266 101 P C -1.036 176.360 177.300 0.160 0.000 1.180 101 P CA 0.206 63.377 63.100 0.117 0.000 0.765 101 P CB 0.696 32.436 31.700 0.066 0.000 0.806 102 G N 0.772 109.772 108.800 0.334 0.000 2.818 102 G HA2 0.539 4.610 3.960 0.184 0.000 0.286 102 G HA3 0.539 4.953 3.960 0.592 -0.099 0.286 102 G C -2.227 172.907 174.900 0.390 0.000 1.364 102 G CA -0.993 44.355 45.100 0.413 0.000 0.938 102 G HN 0.120 8.627 8.290 0.360 0.000 0.490 103 E N -1.934 118.492 120.200 0.377 0.000 2.408 103 E HA 0.316 4.659 4.350 -0.011 0.000 0.275 103 E C -1.069 175.754 176.600 0.372 0.000 0.935 103 E CA -2.512 53.977 56.400 0.150 0.000 0.775 103 E CB 4.026 33.698 29.700 -0.046 0.000 1.277 103 E HN -0.144 8.419 8.360 0.339 0.000 0.455 104 W N 2.345 123.823 121.300 0.296 0.000 2.605 104 W HA -0.047 4.909 4.660 0.493 0.000 0.327 104 W C -0.693 175.970 176.519 0.241 0.000 1.332 104 W CA -1.565 56.004 57.345 0.373 0.000 1.403 104 W CB -1.462 28.245 29.460 0.411 0.000 1.452 104 W HN 0.424 8.308 8.180 -0.494 0.000 0.503 105 M N 4.178 124.015 119.600 0.394 0.000 2.716 105 M HA 0.361 4.966 4.480 0.209 0.000 0.307 105 M C -0.969 175.457 176.300 0.209 0.000 1.223 105 M CA -1.700 53.739 55.300 0.232 0.000 0.871 105 M CB 3.847 36.533 32.600 0.143 0.000 1.739 105 M HN 0.073 8.514 8.290 0.435 0.110 0.475 106 S N -0.934 114.852 115.700 0.144 0.000 2.489 106 S HA 0.129 4.679 4.470 0.132 0.000 0.277 106 S C 0.698 175.351 174.600 0.088 0.000 1.230 106 S CA -0.618 57.651 58.200 0.115 0.000 1.053 106 S CB 0.692 63.945 63.200 0.089 0.000 0.955 106 S HN 0.212 8.596 8.310 0.123 0.000 0.488 107 L N 6.420 127.693 121.223 0.084 0.000 2.395 107 L HA -0.036 4.340 4.340 0.061 0.000 0.218 107 L C 1.276 178.171 176.870 0.042 0.000 1.130 107 L CA 1.082 55.958 54.840 0.061 0.000 0.826 107 L CB -0.223 41.868 42.059 0.052 0.000 0.941 107 L HN 0.780 9.067 8.230 0.094 0.000 0.451 108 V N -2.187 117.754 119.914 0.044 0.000 2.636 108 V HA -0.398 3.742 4.120 0.033 0.000 0.258 108 V C 0.927 177.038 176.094 0.028 0.000 1.092 108 V CA 2.827 65.148 62.300 0.035 0.000 1.110 108 V CB -0.328 31.516 31.823 0.036 0.000 0.685 108 V HN 0.119 8.300 8.190 0.054 0.041 0.481 109 G N -2.469 106.348 108.800 0.029 0.000 4.331 109 G HA2 0.087 4.056 3.960 0.016 0.000 0.299 109 G HA3 0.087 4.061 3.960 0.023 0.000 0.299 109 G C -1.319 173.588 174.900 0.012 0.000 1.158 109 G CA -0.728 44.384 45.100 0.020 0.000 0.916 109 G HN -0.722 7.543 8.290 0.037 0.047 0.553 110 L N 0.850 122.077 121.223 0.005 0.000 2.485 110 L HA -0.176 4.159 4.340 -0.009 0.000 0.275 110 L C -1.250 175.594 176.870 -0.043 0.000 1.207 110 L CA 0.934 55.764 54.840 -0.016 0.000 0.855 110 L CB 0.933 42.984 42.059 -0.013 0.000 1.114 110 L HN -0.431 7.682 8.230 0.012 0.125 0.485 111 N N 3.438 122.106 118.700 -0.054 0.000 2.314 111 N HA 0.208 4.920 4.740 -0.046 0.000 0.294 111 N C -0.786 174.681 175.510 -0.073 0.000 1.029 111 N CA -0.493 52.532 53.050 -0.041 0.000 0.845 111 N CB 3.126 41.620 38.487 0.013 0.000 1.321 111 N HN -0.364 8.089 8.380 -0.045 -0.100 0.481 112 A N 3.556 126.327 122.820 -0.081 0.000 2.119 112 A HA -0.215 3.695 4.320 -0.684 0.000 0.217 112 A C 0.235 178.093 177.584 0.458 0.000 1.153 112 A CA 2.408 54.452 52.037 0.012 0.000 0.692 112 A CB -0.376 18.653 19.000 0.049 0.000 0.799 112 A HN 0.645 8.762 8.150 -0.054 0.000 0.458 113 D N -3.301 117.233 120.400 0.224 0.000 2.120 113 D HA -0.160 4.581 4.640 0.168 0.000 0.202 113 D C 0.651 177.047 176.300 0.161 0.000 0.972 113 D CA 1.868 55.969 54.000 0.169 0.000 0.837 113 D CB -0.112 40.743 40.800 0.091 0.000 0.989 113 D HN -0.139 8.254 8.370 0.127 0.054 0.469 114 D N -3.927 116.560 120.400 0.144 0.000 2.144 114 D HA -0.224 4.449 4.640 0.056 0.000 0.200 114 D C 0.607 176.978 176.300 0.119 0.000 0.978 114 D CA 1.705 55.761 54.000 0.093 0.000 0.833 114 D CB -0.082 40.748 40.800 0.050 0.000 0.961 114 D HN -0.208 8.239 8.370 0.127 0.000 0.470 115 F N 0.565 120.473 119.950 -0.070 0.000 2.368 115 F HA 0.352 4.931 4.527 -0.160 -0.148 0.308 115 F C -2.736 173.038 175.800 -0.044 0.000 1.198 115 F CA -3.423 54.515 58.000 -0.103 0.000 1.130 115 F CB -0.142 38.789 39.000 -0.115 0.000 1.300 115 F HN -0.698 7.868 8.300 0.466 0.014 0.537 116 P HA 0.363 4.485 4.420 -0.497 0.000 0.276 116 P C -1.427 175.032 177.300 -1.402 0.000 1.243 116 P CA -1.942 60.636 63.100 -0.870 0.000 0.768 116 P CB -0.440 30.964 31.700 -0.494 0.000 0.856 117 P HA -0.154 4.205 4.420 -0.101 0.000 0.228 117 P C 0.678 177.905 177.300 -0.121 0.000 1.151 117 P CA 1.863 64.807 63.100 -0.260 0.000 0.770 117 P CB -0.026 31.639 31.700 -0.057 0.000 0.786 118 A N -3.050 119.673 122.820 -0.162 0.000 2.216 118 A HA -0.111 4.264 4.320 0.092 0.000 0.214 118 A C 0.744 178.374 177.584 0.076 0.000 1.160 118 A CA 1.697 53.739 52.037 0.008 0.000 0.725 118 A CB -0.561 18.431 19.000 -0.014 0.000 0.784 118 A HN 0.111 8.031 8.150 -0.275 0.065 0.472 119 N N -3.256 115.524 118.700 0.134 0.000 2.571 119 N HA 0.205 5.089 4.740 0.241 0.000 0.298 119 N C -0.397 175.491 175.510 0.631 0.000 1.671 119 N CA -0.299 52.996 53.050 0.409 0.000 0.900 119 N CB 0.851 39.739 38.487 0.669 0.000 1.365 119 N HN -0.587 7.655 8.380 -0.114 0.070 0.493 120 E N 2.637 123.128 120.200 0.485 0.000 2.046 120 E HA -0.008 4.603 4.350 0.435 0.000 0.190 120 E C -0.568 176.091 176.600 0.098 0.000 0.982 120 E CA 4.747 61.365 56.400 0.363 0.000 0.800 120 E CB -1.485 28.375 29.700 0.266 0.000 0.756 120 E HN -0.617 7.923 8.360 0.300 0.000 0.449 121 P HA -0.182 4.218 4.420 -0.035 0.000 0.218 121 P C 1.035 178.291 177.300 -0.074 0.000 1.150 121 P CA 2.814 65.891 63.100 -0.038 0.000 0.841 121 P CB -0.608 31.047 31.700 -0.075 0.000 0.784 122 V N -4.767 115.085 119.914 -0.105 0.000 2.346 122 V HA -0.264 3.719 4.120 -0.229 0.000 0.244 122 V C 1.914 177.969 176.094 -0.065 0.000 1.037 122 V CA 2.783 64.954 62.300 -0.215 0.000 1.029 122 V CB 0.073 31.523 31.823 -0.621 0.000 0.663 122 V HN -0.509 7.619 8.190 -0.055 0.029 0.454 123 I N -0.474 120.068 120.570 -0.046 0.000 2.394 123 I HA -0.460 3.737 4.170 0.046 0.000 0.251 123 I C 1.834 177.926 176.117 -0.043 0.000 1.136 123 I CA 1.830 63.093 61.300 -0.061 0.000 1.425 123 I CB -1.558 36.220 38.000 -0.371 0.000 1.079 123 I HN -0.869 7.259 8.210 -0.032 0.063 0.425 124 A N -1.107 121.688 122.820 -0.042 0.000 2.032 124 A HA -0.348 3.954 4.320 -0.030 0.000 0.221 124 A C 2.007 179.582 177.584 -0.015 0.000 1.165 124 A CA 3.323 55.344 52.037 -0.027 0.000 0.645 124 A CB -0.950 18.037 19.000 -0.022 0.000 0.807 124 A HN 0.862 8.856 8.150 -0.040 0.132 0.453 125 K N -1.459 118.935 120.400 -0.010 0.000 2.021 125 K HA -0.144 4.161 4.320 -0.024 0.000 0.205 125 K C 1.582 178.216 176.600 0.058 0.000 1.047 125 K CA 2.194 58.476 56.287 -0.008 0.000 0.943 125 K CB 0.200 32.652 32.500 -0.080 0.000 0.725 125 K HN -0.665 7.427 8.250 -0.014 0.150 0.439 126 L N -3.103 118.217 121.223 0.162 0.000 2.240 126 L HA 0.008 4.466 4.340 0.197 0.000 0.211 126 L C 1.818 178.736 176.870 0.081 0.000 1.106 126 L CA 2.698 57.659 54.840 0.202 0.000 0.793 126 L CB 0.082 42.337 42.059 0.328 0.000 0.927 126 L HN -0.649 7.701 8.230 0.200 0.000 0.446 127 K N -0.134 120.289 120.400 0.037 0.000 2.063 127 K HA -0.369 3.947 4.320 -0.007 0.000 0.208 127 K C 1.164 177.769 176.600 0.008 0.000 1.048 127 K CA 3.185 59.471 56.287 -0.001 0.000 0.928 127 K CB -0.297 32.181 32.500 -0.038 0.000 0.713 127 K HN 0.639 8.792 8.250 0.038 0.119 0.442 128 R N -2.353 118.155 120.500 0.012 0.000 2.285 128 R HA -0.197 4.146 4.340 0.007 0.000 0.213 128 R C -0.250 176.061 176.300 0.018 0.000 1.068 128 R CA 0.382 56.488 56.100 0.011 0.000 1.004 128 R CB 0.280 30.584 30.300 0.006 0.000 0.873 128 R HN -0.447 7.825 8.270 0.014 0.007 0.467 129 L N 0.000 121.242 121.223 0.031 0.000 2.949 129 L HA 0.000 4.436 4.340 0.050 -0.066 0.249 129 L CA 0.000 54.862 54.840 0.036 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 8.094 8.230 0.038 0.158 0.502