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 1hfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKIPcSQPPQ IEHGTINSSR SSQESYAHGT KLSYTcEGGF RISEENETTc DATA SEQUENCE YMGKWSSPPQ cEGLPcKSPP EISHGVVAHM SDSYQYGEEV TYKcFEGFGI DATA SEQUENCE DGPAIAKcLG EKWSHPPScI 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 E HA 0.000 4.251 4.350 -0.164 0.000 0.291 1 E C 0.000 176.483 176.600 -0.194 0.000 1.382 1 E CA 0.000 56.315 56.400 -0.142 0.000 0.976 1 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 2 K N 1.371 121.598 120.400 -0.287 0.000 2.558 2 K HA -0.244 3.921 4.320 -0.260 0.000 0.269 2 K C -0.736 175.742 176.600 -0.203 0.000 0.999 2 K CA 0.584 56.683 56.287 -0.314 0.000 1.103 2 K CB 0.337 32.531 32.500 -0.509 0.000 0.800 2 K HN -0.124 7.955 8.250 -0.285 0.000 0.475 3 I N 2.352 122.835 120.570 -0.145 0.000 2.428 3 I HA -0.026 4.114 4.170 -0.050 0.000 0.289 3 I C -1.957 174.149 176.117 -0.019 0.000 1.019 3 I CA -2.667 58.590 61.300 -0.072 0.000 1.351 3 I CB 0.429 38.378 38.000 -0.086 0.000 1.412 3 I HN 0.118 8.213 8.210 -0.191 0.000 0.513 4 P HA -0.010 4.445 4.420 0.049 -0.007 0.272 4 P C -1.469 175.830 177.300 -0.001 0.000 1.240 4 P CA -0.639 62.484 63.100 0.038 0.000 0.791 4 P CB 0.996 32.728 31.700 0.053 0.000 0.978 5 c N -2.109 116.496 118.600 0.008 0.000 2.380 5 c HA 0.252 4.970 4.570 -0.009 -0.153 0.393 5 c C 0.397 174.666 174.090 0.298 0.000 1.284 5 c CA -1.112 55.244 56.329 0.045 0.000 2.033 5 c CB 2.776 45.098 42.510 -0.313 0.000 2.165 5 c HN 0.213 8.355 8.230 0.036 0.109 0.540 6 S N 0.322 116.268 115.700 0.410 0.000 2.795 6 S HA 0.238 4.986 4.470 0.320 -0.086 0.308 6 S C -0.730 174.165 174.600 0.491 0.000 1.098 6 S CA -1.926 56.498 58.200 0.373 0.000 0.934 6 S CB 1.283 64.617 63.200 0.223 0.000 1.300 6 S HN 0.375 8.949 8.310 0.439 0.000 0.566 7 Q N 1.206 121.193 119.800 0.312 0.000 3.042 7 Q HA -0.133 4.378 4.340 0.284 0.000 0.358 7 Q C -1.126 174.879 176.000 0.008 0.000 1.064 7 Q CA 0.132 56.052 55.803 0.195 0.000 1.188 7 Q CB -1.514 27.284 28.738 0.101 0.000 0.967 7 Q HN 0.207 8.620 8.270 0.238 0.000 0.414 8 P HA -0.081 3.226 4.420 -1.855 0.000 0.270 8 P C -1.822 175.182 177.300 -0.493 0.000 1.216 8 P CA -0.577 61.912 63.100 -1.019 0.000 0.788 8 P CB -0.389 30.517 31.700 -1.323 0.000 0.883 9 P HA -0.054 4.321 4.420 -0.074 0.000 0.293 9 P C -1.393 175.880 177.300 -0.046 0.000 1.298 9 P CA -0.287 62.736 63.100 -0.128 0.000 0.757 9 P CB 0.890 32.556 31.700 -0.058 0.000 1.262 10 Q N -4.159 115.601 119.800 -0.066 0.000 2.413 10 Q HA 0.230 4.571 4.340 0.003 0.000 0.276 10 Q C -0.398 175.490 176.000 -0.187 0.000 1.099 10 Q CA -1.239 54.520 55.803 -0.074 0.000 0.814 10 Q CB 3.086 31.789 28.738 -0.059 0.000 1.379 10 Q HN -0.010 8.217 8.270 -0.071 0.000 0.436 11 I N 1.474 121.895 120.570 -0.249 0.000 2.577 11 I HA 0.072 4.059 4.170 -0.306 0.000 0.300 11 I C 1.556 177.504 176.117 -0.281 0.000 0.990 11 I CA -1.349 59.771 61.300 -0.301 0.000 1.283 11 I CB 1.086 38.900 38.000 -0.310 0.000 1.411 11 I HN -0.336 7.659 8.210 -0.180 0.107 0.515 12 E N 5.594 125.562 120.200 -0.387 0.000 2.276 12 E HA -0.414 3.715 4.350 -0.368 0.000 0.226 12 E C -0.440 175.803 176.600 -0.595 0.000 1.090 12 E CA 2.951 58.988 56.400 -0.605 0.000 0.930 12 E CB -0.714 28.395 29.700 -0.986 0.000 0.791 12 E HN 0.769 8.937 8.360 -0.321 0.000 0.467 13 H N -4.615 114.351 119.070 -0.174 0.000 2.924 13 H HA 0.372 4.806 4.556 -0.204 0.000 0.229 13 H C -1.861 173.266 175.328 -0.335 0.000 1.345 13 H CA -1.715 54.160 56.048 -0.288 0.000 1.044 13 H CB 0.331 29.823 29.762 -0.451 0.000 2.221 13 H HN -0.144 7.717 8.280 -0.646 0.031 0.574 14 G N -0.465 108.280 108.800 -0.093 0.000 2.766 14 G HA2 0.747 4.663 3.960 -0.073 0.000 0.288 14 G HA3 0.747 4.685 3.960 -0.036 0.000 0.288 14 G C -1.866 173.041 174.900 0.011 0.000 1.408 14 G CA -0.182 44.887 45.100 -0.053 0.000 0.852 14 G HN 0.084 8.198 8.290 -0.122 0.103 0.487 15 T N -0.706 113.910 114.554 0.103 0.000 2.812 15 T HA 0.347 4.786 4.350 0.147 0.000 0.294 15 T C -1.591 173.186 174.700 0.129 0.000 1.159 15 T CA -1.508 60.664 62.100 0.119 0.000 1.008 15 T CB 3.570 72.444 68.868 0.009 0.000 1.289 15 T HN 0.741 9.049 8.240 0.112 0.000 0.514 16 I N 0.817 121.291 120.570 -0.161 0.000 2.638 16 I HA -0.156 3.295 4.170 -1.199 0.000 0.286 16 I C -1.283 174.649 176.117 -0.308 0.000 1.088 16 I CA -0.234 60.699 61.300 -0.612 0.000 1.397 16 I CB 1.550 39.134 38.000 -0.692 0.000 1.414 16 I HN 0.389 8.526 8.210 -0.122 0.000 0.566 17 N N 7.300 125.811 118.700 -0.315 0.000 2.818 17 N HA 0.115 4.792 4.740 -0.106 0.000 0.301 17 N C -1.610 173.820 175.510 -0.133 0.000 1.821 17 N CA -0.272 52.689 53.050 -0.148 0.000 0.930 17 N CB 0.326 38.762 38.487 -0.085 0.000 1.263 17 N HN -0.293 7.802 8.380 -0.475 0.000 0.487 18 S N 2.274 117.896 115.700 -0.130 0.000 2.622 18 S HA 0.155 4.598 4.470 -0.046 0.000 0.283 18 S C -0.202 174.398 174.600 -0.001 0.000 1.197 18 S CA -1.762 56.404 58.200 -0.058 0.000 1.146 18 S CB -0.158 63.003 63.200 -0.065 0.000 1.007 18 S HN -0.032 8.132 8.310 -0.149 0.057 0.478 19 S N 7.455 123.154 115.700 -0.002 0.000 3.292 19 S HA -0.457 4.012 4.470 -0.001 0.000 0.360 19 S C 0.369 174.973 174.600 0.007 0.000 0.930 19 S CA 0.759 58.963 58.200 0.006 0.000 1.317 19 S CB -0.074 63.135 63.200 0.016 0.000 0.920 19 S HN 0.660 8.963 8.310 -0.011 0.000 0.540 20 R N 0.267 120.763 120.500 -0.006 0.000 3.462 20 R HA -0.470 3.859 4.340 -0.019 0.000 0.574 20 R C 1.255 177.559 176.300 0.006 0.000 0.274 20 R CA 2.386 58.482 56.100 -0.008 0.000 0.685 20 R CB -1.216 29.080 30.300 -0.006 0.000 0.616 20 R HN 0.399 8.661 8.270 -0.014 0.000 0.317 21 S N -0.848 114.856 115.700 0.007 0.000 2.532 21 S HA 0.162 4.647 4.470 0.026 0.000 0.256 21 S C -0.317 174.286 174.600 0.005 0.000 1.298 21 S CA -0.699 57.508 58.200 0.012 0.000 1.166 21 S CB 0.159 63.363 63.200 0.007 0.000 1.022 21 S HN 0.051 8.362 8.310 0.003 0.000 0.480 22 S N 4.564 120.267 115.700 0.005 0.000 3.039 22 S HA 0.182 4.644 4.470 -0.014 0.000 0.251 22 S C 0.265 174.837 174.600 -0.047 0.000 1.064 22 S CA 0.436 58.628 58.200 -0.014 0.000 0.822 22 S CB 1.156 64.352 63.200 -0.006 0.000 0.802 22 S HN 0.583 8.907 8.310 0.023 0.000 0.519 23 Q N 0.892 120.645 119.800 -0.079 0.000 2.378 23 Q HA 0.232 4.479 4.340 -0.155 0.000 0.276 23 Q C -1.014 174.886 176.000 -0.166 0.000 1.083 23 Q CA -1.098 54.584 55.803 -0.201 0.000 0.856 23 Q CB 2.964 31.437 28.738 -0.442 0.000 1.383 23 Q HN -0.088 8.163 8.270 -0.032 0.000 0.458 24 E N -1.927 118.157 120.200 -0.193 0.000 2.354 24 E HA 0.129 4.510 4.350 0.051 0.000 0.203 24 E C -0.944 175.645 176.600 -0.018 0.000 0.841 24 E CA 0.501 56.878 56.400 -0.038 0.000 1.046 24 E CB 1.316 31.009 29.700 -0.011 0.000 1.040 24 E HN 0.368 8.590 8.360 -0.231 0.000 0.504 25 S N -1.325 114.262 115.700 -0.188 0.000 2.621 25 S HA 0.227 4.943 4.470 0.212 -0.119 0.302 25 S C -1.198 173.145 174.600 -0.428 0.000 1.093 25 S CA -1.464 56.693 58.200 -0.071 0.000 1.017 25 S CB 2.082 65.273 63.200 -0.014 0.000 1.077 25 S HN -0.502 7.671 8.310 -0.229 0.000 0.517 26 Y N -0.562 119.813 120.300 0.124 0.000 2.633 26 Y HA 0.149 4.746 4.550 0.079 0.000 0.339 26 Y C -1.186 174.714 175.900 0.001 0.000 1.045 26 Y CA -0.694 57.468 58.100 0.104 0.000 1.098 26 Y CB 3.403 42.032 38.460 0.282 0.000 1.296 26 Y HN 0.162 8.552 8.280 0.383 0.120 0.494 27 A N 0.077 122.946 122.820 0.081 0.000 2.274 27 A HA 0.185 4.489 4.320 -0.027 0.000 0.297 27 A C -1.797 175.712 177.584 -0.125 0.000 1.191 27 A CA -1.183 50.807 52.037 -0.078 0.000 0.889 27 A CB 1.729 20.602 19.000 -0.213 0.000 1.294 27 A HN 0.041 8.268 8.150 0.129 0.000 0.506 28 H N -3.257 115.791 119.070 -0.037 0.000 2.502 28 H HA -0.213 4.271 4.556 -0.119 0.000 0.327 28 H C 0.962 176.282 175.328 -0.014 0.000 1.099 28 H CA -0.964 55.051 56.048 -0.055 0.000 1.323 28 H CB -0.041 29.700 29.762 -0.035 0.000 1.450 28 H HN -0.184 7.723 8.280 -0.622 0.000 0.502 29 G N 5.041 113.858 108.800 0.029 0.000 2.171 29 G HA2 -0.443 3.543 3.960 0.043 0.000 0.238 29 G HA3 -0.443 3.539 3.960 0.038 0.000 0.238 29 G C -1.353 173.531 174.900 -0.026 0.000 1.039 29 G CA 0.047 45.159 45.100 0.021 0.000 0.759 29 G HN 0.457 8.765 8.290 0.030 0.000 0.501 30 T N 3.376 117.902 114.554 -0.047 0.000 2.758 30 T HA 0.105 4.484 4.350 0.048 0.000 0.285 30 T C -1.629 173.144 174.700 0.123 0.000 0.981 30 T CA -0.150 61.970 62.100 0.033 0.000 0.965 30 T CB 1.419 70.338 68.868 0.085 0.000 0.927 30 T HN -0.706 7.457 8.240 -0.106 0.014 0.448 31 K N 6.070 126.557 120.400 0.144 0.000 2.483 31 K HA 0.609 5.295 4.320 0.275 -0.200 0.256 31 K C -1.251 175.425 176.600 0.126 0.000 0.961 31 K CA -1.220 55.171 56.287 0.172 0.000 0.873 31 K CB 1.143 33.706 32.500 0.106 0.000 1.107 31 K HN 0.213 8.526 8.250 0.105 0.000 0.432 32 L N 4.186 125.470 121.223 0.102 0.000 2.331 32 L HA 0.422 4.752 4.340 -0.018 0.000 0.268 32 L C -0.741 176.068 176.870 -0.101 0.000 1.015 32 L CA -1.806 52.997 54.840 -0.062 0.000 0.807 32 L CB 3.150 45.046 42.059 -0.272 0.000 1.293 32 L HN -0.155 8.189 8.230 0.190 0.000 0.451 33 S N -1.815 113.800 115.700 -0.141 0.000 2.713 33 S HA 0.551 5.165 4.470 -0.001 -0.145 0.283 33 S C -0.863 173.608 174.600 -0.215 0.000 1.161 33 S CA -0.277 57.872 58.200 -0.084 0.000 0.999 33 S CB 2.008 65.184 63.200 -0.040 0.000 1.039 33 S HN 0.147 8.368 8.310 -0.147 0.000 0.548 34 Y N -0.161 120.108 120.300 -0.053 0.000 2.602 34 Y HA 0.166 4.659 4.550 -0.096 0.000 0.342 34 Y C -0.567 175.308 175.900 -0.042 0.000 1.029 34 Y CA -0.606 57.453 58.100 -0.068 0.000 1.080 34 Y CB 4.307 42.727 38.460 -0.068 0.000 1.284 34 Y HN 0.239 8.494 8.280 0.115 0.093 0.485 35 T N 0.240 114.935 114.554 0.235 0.000 2.932 35 T HA 0.225 4.635 4.350 0.100 0.000 0.318 35 T C -2.231 172.533 174.700 0.106 0.000 1.265 35 T CA -0.564 61.605 62.100 0.116 0.000 1.036 35 T CB 3.084 71.978 68.868 0.043 0.000 1.209 35 T HN 0.239 8.719 8.240 0.401 0.000 0.484 36 c N 1.555 120.188 118.600 0.056 0.000 2.913 36 c HA 0.269 4.816 4.570 -0.039 0.000 0.322 36 c C -0.936 173.112 174.090 -0.071 0.000 1.292 36 c CA -1.366 54.948 56.329 -0.025 0.000 1.649 36 c CB 3.914 46.417 42.510 -0.012 0.000 2.139 36 c HN 0.602 8.870 8.230 0.064 0.000 0.475 37 E N 0.768 120.843 120.200 -0.208 0.000 2.570 37 E HA -0.265 4.025 4.350 -0.100 0.000 0.274 37 E C 0.301 176.882 176.600 -0.033 0.000 1.073 37 E CA 0.488 56.791 56.400 -0.161 0.000 1.005 37 E CB 0.343 29.863 29.700 -0.299 0.000 1.008 37 E HN -0.178 7.990 8.360 -0.320 0.000 0.460 38 G N -0.429 108.368 108.800 -0.005 0.000 2.254 38 G HA2 -0.212 3.767 3.960 0.031 0.000 0.253 38 G HA3 -0.212 3.761 3.960 0.022 0.000 0.253 38 G C 0.289 175.235 174.900 0.078 0.000 1.246 38 G CA -0.080 45.039 45.100 0.032 0.000 0.946 38 G HN 0.209 8.485 8.290 -0.023 0.000 0.474 39 G N 5.317 114.167 108.800 0.083 0.000 2.882 39 G HA2 -0.242 3.736 3.960 0.030 0.000 0.198 39 G HA3 -0.242 3.775 3.960 0.095 0.000 0.198 39 G C -0.591 174.355 174.900 0.077 0.000 1.977 39 G CA -0.532 44.613 45.100 0.075 0.000 1.541 39 G HN 0.018 8.345 8.290 0.063 0.000 0.567 40 F N 3.752 123.629 119.950 -0.122 0.000 2.422 40 F HA -0.405 3.988 4.527 -0.224 0.000 0.364 40 F C 0.284 176.007 175.800 -0.128 0.000 0.954 40 F CA 2.209 60.110 58.000 -0.164 0.000 1.192 40 F CB 0.221 39.121 39.000 -0.167 0.000 0.895 40 F HN -0.200 8.410 8.300 0.517 0.000 0.589 41 R N 3.776 124.186 120.500 -0.149 0.000 2.589 41 R HA 0.325 4.640 4.340 -0.042 0.000 0.293 41 R C -1.789 174.479 176.300 -0.054 0.000 0.963 41 R CA -1.385 54.654 56.100 -0.101 0.000 0.905 41 R CB 2.659 32.853 30.300 -0.176 0.000 1.144 41 R HN -0.083 7.953 8.270 -0.391 0.000 0.459 42 I N 3.564 124.130 120.570 -0.007 0.000 2.378 42 I HA 0.215 4.523 4.170 0.025 -0.123 0.291 42 I C -0.899 175.218 176.117 0.000 0.000 0.992 42 I CA -1.446 59.863 61.300 0.016 0.000 1.154 42 I CB 2.012 40.039 38.000 0.046 0.000 1.315 42 I HN 0.351 8.558 8.210 -0.005 0.000 0.448 43 S N 8.252 123.952 115.700 -0.001 0.000 2.607 43 S HA 0.370 4.839 4.470 -0.001 0.000 0.303 43 S C -1.118 173.487 174.600 0.008 0.000 1.086 43 S CA -1.176 57.023 58.200 -0.001 0.000 0.995 43 S CB 3.176 66.372 63.200 -0.006 0.000 1.084 43 S HN 0.499 8.810 8.310 0.002 0.000 0.507 44 E N 1.698 121.903 120.200 0.009 0.000 3.783 44 E HA -0.415 3.942 4.350 0.011 0.000 0.154 44 E C -1.604 175.007 176.600 0.019 0.000 1.748 44 E CA -0.007 56.400 56.400 0.012 0.000 0.854 44 E CB 0.092 29.797 29.700 0.009 0.000 1.075 44 E HN 0.369 8.733 8.360 0.006 0.000 0.360 45 E N 2.688 122.901 120.200 0.022 0.000 0.696 45 E HA -0.389 3.978 4.350 0.028 0.000 0.365 45 E C -1.132 175.496 176.600 0.047 0.000 0.807 45 E CA 0.972 57.390 56.400 0.031 0.000 1.384 45 E CB 0.525 30.243 29.700 0.030 0.000 0.286 45 E HN 0.166 8.536 8.360 0.017 0.000 0.367 46 N N 3.635 122.369 118.700 0.055 0.000 2.814 46 N HA -0.159 4.637 4.740 0.094 0.000 0.304 46 N C -0.913 174.671 175.510 0.124 0.000 1.211 46 N CA -0.006 53.100 53.050 0.093 0.000 1.158 46 N CB -0.564 37.977 38.487 0.090 0.000 1.458 46 N HN 0.289 8.696 8.380 0.045 0.000 0.519 47 E N 1.456 121.739 120.200 0.138 0.000 2.372 47 E HA 0.637 5.238 4.350 0.143 -0.165 0.279 47 E C -1.258 175.460 176.600 0.197 0.000 0.946 47 E CA -0.437 56.051 56.400 0.148 0.000 0.769 47 E CB 5.213 34.967 29.700 0.090 0.000 1.230 47 E HN -0.021 8.367 8.360 0.113 0.040 0.442 48 T N 2.201 116.894 114.554 0.231 0.000 2.901 48 T HA 0.371 4.859 4.350 0.231 0.000 0.293 48 T C -1.863 173.041 174.700 0.340 0.000 1.084 48 T CA -2.233 60.039 62.100 0.287 0.000 1.008 48 T CB 2.586 71.677 68.868 0.373 0.000 1.170 48 T HN 0.740 9.084 8.240 0.174 0.000 0.509 49 T N 3.832 118.622 114.554 0.392 0.000 2.906 49 T HA 0.484 5.212 4.350 0.315 -0.188 0.295 49 T C -1.979 172.835 174.700 0.190 0.000 1.075 49 T CA -0.255 62.020 62.100 0.291 0.000 1.005 49 T CB 3.603 72.550 68.868 0.131 0.000 1.136 49 T HN -0.111 8.353 8.240 0.372 0.000 0.498 50 c N 4.422 122.885 118.600 -0.228 0.000 2.379 50 c HA 0.688 4.985 4.570 -0.688 -0.140 0.323 50 c C -2.347 171.637 174.090 -0.177 0.000 1.262 50 c CA -2.426 53.498 56.329 -0.675 0.000 1.581 50 c CB 1.333 43.008 42.510 -1.392 0.000 2.221 50 c HN 0.488 8.642 8.230 -0.127 0.000 0.497 51 Y N 7.600 127.742 120.300 -0.264 0.000 2.406 51 Y HA 0.399 4.896 4.550 -0.088 0.000 0.340 51 Y C -1.105 174.723 175.900 -0.119 0.000 0.975 51 Y CA -1.751 56.275 58.100 -0.124 0.000 1.056 51 Y CB 3.345 41.766 38.460 -0.066 0.000 1.210 51 Y HN 1.064 9.261 8.280 -0.138 0.000 0.448 52 M N 4.854 124.158 119.600 -0.493 0.000 2.375 52 M HA -0.439 3.911 4.480 -0.347 -0.078 0.197 52 M C -0.525 175.627 176.300 -0.247 0.000 0.414 52 M CA 1.412 56.445 55.300 -0.445 0.000 0.442 52 M CB -1.462 30.738 32.600 -0.666 0.000 1.527 52 M HN 0.942 9.013 8.290 -0.366 0.000 0.864 53 G N -6.099 102.578 108.800 -0.205 0.000 2.199 53 G HA2 -0.396 3.592 3.960 -0.164 0.000 0.254 53 G HA3 -0.396 3.509 3.960 -0.099 -0.005 0.254 53 G C -0.810 173.994 174.900 -0.160 0.000 0.982 53 G CA -0.162 44.843 45.100 -0.158 0.000 0.632 53 G HN -0.060 8.061 8.290 -0.214 0.041 0.529 54 K N 0.991 121.288 120.400 -0.173 0.000 2.123 54 K HA 0.394 4.730 4.320 0.027 0.000 0.259 54 K C -1.200 175.334 176.600 -0.109 0.000 0.960 54 K CA -1.285 54.968 56.287 -0.058 0.000 0.872 54 K CB 2.573 35.065 32.500 -0.013 0.000 1.079 54 K HN 0.064 7.995 8.250 -0.200 0.199 0.440 55 W N 1.012 122.348 121.300 0.059 0.000 2.497 55 W HA 0.501 5.347 4.660 0.074 -0.142 0.359 55 W C 0.204 176.761 176.519 0.064 0.000 1.131 55 W CA -0.882 56.501 57.345 0.063 0.000 1.280 55 W CB 2.130 31.618 29.460 0.047 0.000 1.319 55 W HN 0.165 8.533 8.180 0.314 0.000 0.626 56 S N 1.038 116.968 115.700 0.383 0.000 2.693 56 S HA 0.228 4.798 4.470 0.168 0.000 0.276 56 S C -0.881 173.820 174.600 0.168 0.000 1.192 56 S CA -0.083 58.246 58.200 0.214 0.000 0.994 56 S CB 1.217 64.521 63.200 0.172 0.000 1.012 56 S HN 0.080 8.702 8.310 0.520 0.000 0.550 57 S N 3.036 118.787 115.700 0.085 0.000 2.537 57 S HA 0.055 4.525 4.470 0.001 0.000 0.286 57 S C -0.582 174.004 174.600 -0.022 0.000 1.299 57 S CA -1.459 56.749 58.200 0.014 0.000 1.067 57 S CB 0.184 63.383 63.200 -0.002 0.000 0.864 57 S HN 0.143 8.500 8.310 0.078 0.000 0.494 58 P HA 0.164 4.484 4.420 -0.168 0.000 0.276 58 P C -1.921 175.280 177.300 -0.164 0.000 1.264 58 P CA -0.883 62.038 63.100 -0.298 0.000 0.815 58 P CB -1.096 30.110 31.700 -0.824 0.000 1.121 59 P HA -0.123 4.282 4.420 -0.026 0.000 0.276 59 P C -1.191 176.067 177.300 -0.070 0.000 1.264 59 P CA 0.282 63.343 63.100 -0.065 0.000 0.815 59 P CB 1.209 32.899 31.700 -0.018 0.000 1.121 60 Q N -1.119 118.670 119.800 -0.018 0.000 2.425 60 Q HA 0.402 4.747 4.340 0.008 0.000 0.254 60 Q C -0.743 175.284 176.000 0.045 0.000 1.032 60 Q CA -1.105 54.705 55.803 0.012 0.000 0.798 60 Q CB 1.664 30.411 28.738 0.015 0.000 1.210 60 Q HN -0.261 8.005 8.270 -0.006 0.000 0.491 61 c N 5.187 123.856 118.600 0.115 0.000 2.370 61 c HA 0.860 5.643 4.570 0.076 -0.168 0.354 61 c C -0.461 173.736 174.090 0.177 0.000 1.218 61 c CA -1.175 55.262 56.329 0.180 0.000 2.154 61 c CB 1.071 43.786 42.510 0.342 0.000 2.391 61 c HN 0.700 9.004 8.230 0.123 0.000 0.540 62 E N 2.204 122.286 120.200 -0.196 0.000 1.645 62 E HA 0.022 3.660 4.350 -1.187 0.000 0.217 62 E C -1.442 174.552 176.600 -1.009 0.000 1.928 62 E CA -0.095 55.883 56.400 -0.704 0.000 1.124 62 E CB 0.734 30.285 29.700 -0.248 0.000 1.373 62 E HN 0.640 8.880 8.360 -0.200 0.000 0.636 63 G N -3.600 104.167 108.800 -1.721 0.000 2.232 63 G HA2 -0.320 2.806 3.960 -1.390 0.000 0.226 63 G HA3 -0.320 3.197 3.960 -0.739 0.000 0.226 63 G C -1.634 172.585 174.900 -1.135 0.000 0.996 63 G CA 0.434 44.703 45.100 -1.385 0.000 0.626 63 G HN 0.258 6.977 8.290 -2.618 0.000 0.509 64 L N 1.078 121.583 121.223 -1.197 0.000 2.349 64 L HA 0.244 4.314 4.340 -0.450 0.000 0.275 64 L C -1.298 175.404 176.870 -0.279 0.000 1.115 64 L CA -2.463 51.978 54.840 -0.665 0.000 0.820 64 L CB 0.372 41.918 42.059 -0.856 0.000 1.135 64 L HN -0.365 6.860 8.230 -1.520 0.093 0.445 65 P HA -0.047 4.573 4.420 0.122 -0.127 0.262 65 P C -1.035 176.297 177.300 0.053 0.000 1.182 65 P CA -0.174 62.953 63.100 0.046 0.000 0.761 65 P CB 0.044 31.765 31.700 0.035 0.000 0.795 66 c N 4.158 122.820 118.600 0.103 0.000 2.352 66 c HA 0.160 4.893 4.570 0.105 -0.100 0.387 66 c C -0.150 174.066 174.090 0.209 0.000 1.294 66 c CA -1.207 55.194 56.329 0.120 0.000 2.137 66 c CB 2.796 45.315 42.510 0.015 0.000 2.146 66 c HN -0.059 8.363 8.230 0.130 -0.114 0.559 67 K N -0.096 120.484 120.400 0.300 0.000 2.526 67 K HA 0.396 4.848 4.320 0.220 0.000 0.256 67 K C 0.593 177.486 176.600 0.487 0.000 1.035 67 K CA -1.279 55.193 56.287 0.308 0.000 1.011 67 K CB 1.152 33.809 32.500 0.262 0.000 1.343 67 K HN -0.168 8.273 8.250 0.318 0.000 0.510 68 S N -0.574 115.329 115.700 0.340 0.000 2.641 68 S HA 0.254 5.086 4.470 0.603 0.000 0.261 68 S C -1.405 173.288 174.600 0.155 0.000 1.257 68 S CA -1.731 56.675 58.200 0.344 0.000 0.983 68 S CB -0.445 62.828 63.200 0.122 0.000 0.990 68 S HN -0.050 8.394 8.310 0.223 0.000 0.572 69 P HA 0.177 3.164 4.420 -2.389 0.000 0.270 69 P C -2.225 174.828 177.300 -0.411 0.000 1.223 69 P CA -0.817 61.655 63.100 -1.047 0.000 0.785 69 P CB -0.637 30.456 31.700 -1.012 0.000 0.923 70 P HA 0.020 4.430 4.420 -0.015 0.000 0.275 70 P C -1.424 175.900 177.300 0.039 0.000 1.266 70 P CA -0.345 62.727 63.100 -0.048 0.000 0.793 70 P CB 1.600 33.306 31.700 0.010 0.000 1.074 71 E N -0.649 119.575 120.200 0.040 0.000 2.232 71 E HA 0.173 4.621 4.350 0.163 0.000 0.264 71 E C -0.098 176.512 176.600 0.016 0.000 0.973 71 E CA -1.146 55.298 56.400 0.073 0.000 0.849 71 E CB 1.514 31.234 29.700 0.033 0.000 1.198 71 E HN -0.008 8.365 8.360 0.020 0.000 0.407 72 I N -2.115 118.458 120.570 0.004 0.000 3.264 72 I HA 0.455 4.544 4.170 -0.135 0.000 0.309 72 I C -0.042 176.005 176.117 -0.117 0.000 1.099 72 I CA -1.027 60.208 61.300 -0.109 0.000 0.989 72 I CB 1.639 39.513 38.000 -0.211 0.000 1.250 72 I HN 0.059 8.312 8.210 0.072 0.000 0.478 73 S N -0.455 115.092 115.700 -0.254 0.000 2.421 73 S HA -0.077 4.296 4.470 -0.162 0.000 0.224 73 S C 0.294 174.746 174.600 -0.247 0.000 1.035 73 S CA 1.517 59.528 58.200 -0.314 0.000 0.953 73 S CB 0.487 63.356 63.200 -0.553 0.000 0.810 73 S HN 0.544 8.656 8.310 -0.330 0.000 0.497 74 H N -0.249 118.741 119.070 -0.133 0.000 2.986 74 H HA 0.203 4.341 4.556 -0.697 0.000 0.267 74 H C -0.813 174.395 175.328 -0.200 0.000 1.072 74 H CA -0.788 55.026 56.048 -0.389 0.000 1.202 74 H CB 1.488 31.069 29.762 -0.302 0.000 1.535 74 H HN -0.042 7.989 8.280 -0.415 0.000 0.522 75 G N -2.956 105.873 108.800 0.047 0.000 3.243 75 G HA2 0.336 4.344 3.960 0.025 0.000 0.248 75 G HA3 0.336 4.348 3.960 0.004 -0.050 0.248 75 G C -2.505 172.471 174.900 0.126 0.000 1.267 75 G CA -1.488 43.648 45.100 0.060 0.000 0.906 75 G HN -0.691 7.584 8.290 -0.025 0.000 0.592 76 V N -1.422 118.579 119.914 0.144 0.000 2.915 76 V HA 0.330 4.608 4.120 0.262 0.000 0.282 76 V C -2.636 173.482 176.094 0.041 0.000 1.445 76 V CA -0.660 61.731 62.300 0.151 0.000 0.953 76 V CB 3.619 35.433 31.823 -0.015 0.000 1.140 76 V HN -0.181 8.093 8.190 0.139 0.000 0.440 77 V N 8.664 128.418 119.914 -0.267 0.000 2.370 77 V HA 0.174 4.053 4.120 -0.403 0.000 0.279 77 V C -1.576 174.280 176.094 -0.398 0.000 1.029 77 V CA -1.195 60.725 62.300 -0.634 0.000 0.870 77 V CB 0.378 31.295 31.823 -1.511 0.000 0.984 77 V HN 0.418 8.483 8.190 -0.209 0.000 0.451 78 A N 7.679 130.270 122.820 -0.381 0.000 2.229 78 A HA 0.228 4.351 4.320 -0.328 0.000 0.211 78 A C 0.183 177.419 177.584 -0.581 0.000 1.193 78 A CA 0.759 52.516 52.037 -0.465 0.000 0.879 78 A CB 0.995 19.665 19.000 -0.551 0.000 0.911 78 A HN 0.371 8.309 8.150 -0.353 0.000 0.492 79 H N -0.655 118.340 119.070 -0.125 0.000 2.375 79 H HA 0.333 4.856 4.556 -0.054 0.000 0.230 79 H C -1.702 173.598 175.328 -0.046 0.000 1.511 79 H CA -1.399 54.607 56.048 -0.070 0.000 1.215 79 H CB -1.687 28.048 29.762 -0.046 0.000 1.580 79 H HN 0.096 8.155 8.280 -0.295 0.044 0.537 80 M N -2.336 117.263 119.600 -0.002 0.000 2.578 80 M HA 0.512 5.162 4.480 0.283 0.000 0.321 80 M C -1.159 175.143 176.300 0.003 0.000 1.182 80 M CA -0.856 54.496 55.300 0.087 0.000 0.965 80 M CB 2.986 35.550 32.600 -0.060 0.000 1.694 80 M HN -0.743 7.436 8.290 -0.077 0.065 0.461 81 S N 0.372 115.958 115.700 -0.189 0.000 2.690 81 S HA 0.234 4.545 4.470 -0.266 0.000 0.285 81 S C -0.589 173.751 174.600 -0.433 0.000 1.135 81 S CA -0.649 57.236 58.200 -0.526 0.000 1.020 81 S CB 2.745 65.306 63.200 -1.065 0.000 1.159 81 S HN 0.044 8.361 8.310 0.011 0.000 0.534 82 D N -1.649 118.535 120.400 -0.360 0.000 2.514 82 D HA 0.010 4.575 4.640 -0.125 0.000 0.249 82 D C 0.500 176.705 176.300 -0.157 0.000 1.036 82 D CA 1.038 54.928 54.000 -0.183 0.000 0.911 82 D CB 0.855 41.587 40.800 -0.113 0.000 1.145 82 D HN 0.143 8.291 8.370 -0.370 0.000 0.495 83 S N -0.367 115.203 115.700 -0.217 0.000 2.790 83 S HA 0.085 4.541 4.470 -0.023 0.000 0.202 83 S C -1.287 173.276 174.600 -0.062 0.000 1.383 83 S CA -0.822 57.320 58.200 -0.097 0.000 1.026 83 S CB -0.986 62.176 63.200 -0.063 0.000 1.253 83 S HN -0.347 7.793 8.310 -0.284 0.000 0.489 84 Y N 4.298 124.661 120.300 0.105 0.000 2.367 84 Y HA 0.232 4.978 4.550 0.069 -0.155 0.342 84 Y C -0.615 175.312 175.900 0.045 0.000 0.979 84 Y CA -1.348 56.820 58.100 0.114 0.000 1.161 84 Y CB 0.653 39.305 38.460 0.320 0.000 1.155 84 Y HN -0.261 8.103 8.280 0.139 0.000 0.503 85 Q N 4.589 124.476 119.800 0.146 0.000 2.307 85 Q HA 0.159 4.672 4.340 0.154 -0.081 0.262 85 Q C -0.369 175.543 176.000 -0.146 0.000 0.961 85 Q CA -1.811 54.033 55.803 0.067 0.000 0.882 85 Q CB 2.052 30.806 28.738 0.026 0.000 1.264 85 Q HN 0.106 8.684 8.270 0.149 -0.218 0.446 86 Y N 2.075 122.279 120.300 -0.160 0.000 3.351 86 Y HA -0.533 3.833 4.550 -0.307 0.000 0.370 86 Y C 0.519 176.301 175.900 -0.197 0.000 1.168 86 Y CA 0.613 58.576 58.100 -0.229 0.000 1.515 86 Y CB -1.478 36.838 38.460 -0.239 0.000 1.060 86 Y HN -0.163 8.281 8.280 0.273 0.000 0.621 87 G N 2.966 111.648 108.800 -0.197 0.000 2.246 87 G HA2 -0.351 3.621 3.960 -0.133 0.000 0.273 87 G HA3 -0.351 3.504 3.960 -0.175 0.000 0.273 87 G C -1.247 173.503 174.900 -0.249 0.000 1.055 87 G CA 0.037 45.018 45.100 -0.199 0.000 0.851 87 G HN 0.128 8.211 8.290 -0.155 0.114 0.500 88 E N -2.466 117.542 120.200 -0.319 0.000 2.359 88 E HA 0.276 4.533 4.350 -0.155 0.000 0.266 88 E C -2.215 174.250 176.600 -0.225 0.000 0.920 88 E CA -1.749 54.508 56.400 -0.240 0.000 0.788 88 E CB 3.831 33.416 29.700 -0.191 0.000 1.279 88 E HN -0.517 7.580 8.360 -0.439 0.000 0.438 89 E N -0.409 119.752 120.200 -0.066 0.000 2.336 89 E HA 0.831 5.508 4.350 0.291 -0.152 0.267 89 E C -1.089 175.559 176.600 0.080 0.000 0.906 89 E CA -1.906 54.557 56.400 0.105 0.000 0.781 89 E CB 2.748 32.497 29.700 0.081 0.000 1.261 89 E HN 0.181 8.510 8.360 -0.052 0.000 0.436 90 V N -5.784 114.216 119.914 0.143 0.000 3.102 90 V HA 0.444 4.580 4.120 0.028 0.000 0.312 90 V C -1.166 174.989 176.094 0.102 0.000 1.135 90 V CA -2.428 59.879 62.300 0.012 0.000 1.022 90 V CB 3.090 34.764 31.823 -0.248 0.000 1.056 90 V HN -0.029 8.332 8.190 0.284 0.000 0.436 91 T N 0.594 115.187 114.554 0.066 0.000 2.840 91 T HA 0.559 5.226 4.350 0.242 -0.172 0.287 91 T C -0.913 173.857 174.700 0.116 0.000 0.991 91 T CA -0.979 61.211 62.100 0.149 0.000 0.964 91 T CB 1.643 70.575 68.868 0.106 0.000 0.954 91 T HN 0.197 8.447 8.240 0.016 0.000 0.438 92 Y N 5.796 126.083 120.300 -0.022 0.000 2.518 92 Y HA 0.117 4.688 4.550 -0.059 -0.057 0.332 92 Y C 0.082 175.957 175.900 -0.042 0.000 1.276 92 Y CA -1.355 56.714 58.100 -0.051 0.000 1.418 92 Y CB 2.064 40.479 38.460 -0.075 0.000 1.527 92 Y HN 0.484 9.073 8.280 0.516 0.000 0.549 93 K N -1.667 118.790 120.400 0.095 0.000 2.316 93 K HA 0.363 4.697 4.320 0.023 0.000 0.234 93 K C -1.422 175.151 176.600 -0.045 0.000 1.054 93 K CA -1.663 54.621 56.287 -0.004 0.000 0.879 93 K CB 2.626 35.078 32.500 -0.081 0.000 1.252 93 K HN 0.611 8.809 8.250 0.097 0.109 0.471 94 c N -2.448 116.107 118.600 -0.074 0.000 2.354 94 c HA 0.200 4.738 4.570 -0.053 0.000 0.381 94 c C -0.351 173.632 174.090 -0.178 0.000 1.240 94 c CA -0.599 55.690 56.329 -0.068 0.000 2.089 94 c CB 0.609 43.130 42.510 0.019 0.000 2.234 94 c HN 0.157 8.350 8.230 -0.062 0.000 0.544 95 F N -0.297 119.561 119.950 -0.154 0.000 2.629 95 F HA 0.279 4.774 4.527 -0.053 0.000 0.386 95 F C -0.187 175.698 175.800 0.141 0.000 1.135 95 F CA -1.273 56.660 58.000 -0.112 0.000 1.116 95 F CB 2.155 40.880 39.000 -0.458 0.000 1.426 95 F HN 0.402 8.691 8.300 -0.019 0.000 0.501 96 E N 0.585 121.130 120.200 0.576 0.000 2.175 96 E HA 0.046 4.575 4.350 0.299 0.000 0.278 96 E C 0.391 177.241 176.600 0.416 0.000 0.969 96 E CA -0.206 56.431 56.400 0.394 0.000 0.796 96 E CB 0.621 30.476 29.700 0.259 0.000 1.104 96 E HN 0.196 9.023 8.360 0.779 0.000 0.395 97 G N 3.494 112.428 108.800 0.224 0.000 2.159 97 G HA2 -0.380 3.559 3.960 -0.035 0.000 0.227 97 G HA3 -0.380 3.506 3.960 -0.124 0.000 0.227 97 G C -1.003 173.744 174.900 -0.255 0.000 0.986 97 G CA -0.121 44.955 45.100 -0.040 0.000 0.651 97 G HN 0.516 8.929 8.290 0.205 0.000 0.523 98 F N 0.445 120.406 119.950 0.018 0.000 2.509 98 F HA 0.252 4.743 4.527 -0.059 0.000 0.334 98 F C -0.320 175.480 175.800 0.000 0.000 1.060 98 F CA -1.265 56.729 58.000 -0.011 0.000 0.997 98 F CB 1.880 40.897 39.000 0.027 0.000 1.271 98 F HN -0.719 7.793 8.300 0.452 0.059 0.488 99 G N -0.539 108.354 108.800 0.155 0.000 2.735 99 G HA2 0.465 4.473 3.960 0.081 0.000 0.301 99 G HA3 0.465 4.454 3.960 0.049 0.000 0.301 99 G C -2.149 172.814 174.900 0.105 0.000 1.279 99 G CA -1.655 43.499 45.100 0.089 0.000 1.019 99 G HN 0.123 8.390 8.290 0.162 0.119 0.497 100 I N -2.173 118.440 120.570 0.071 0.000 2.693 100 I HA 0.592 5.009 4.170 0.076 -0.201 0.303 100 I C -0.876 175.270 176.117 0.048 0.000 1.025 100 I CA -1.451 59.887 61.300 0.064 0.000 1.086 100 I CB 3.632 41.664 38.000 0.054 0.000 1.268 100 I HN 0.134 8.378 8.210 0.056 0.000 0.440 101 D N 4.288 124.715 120.400 0.045 0.000 2.482 101 D HA 0.364 5.022 4.640 0.031 0.000 0.223 101 D C -0.407 175.913 176.300 0.034 0.000 1.262 101 D CA -1.273 52.747 54.000 0.034 0.000 1.125 101 D CB 1.650 42.468 40.800 0.030 0.000 1.196 101 D HN 0.208 8.486 8.370 0.049 0.121 0.594 102 G N -1.210 107.610 108.800 0.034 0.000 2.549 102 G HA2 0.287 4.270 3.960 0.038 0.000 0.219 102 G HA3 0.287 4.276 3.960 0.048 0.000 0.219 102 G C -2.282 172.645 174.900 0.046 0.000 1.677 102 G CA 0.412 45.537 45.100 0.042 0.000 0.929 102 G HN -0.032 8.276 8.290 0.030 0.000 0.549 103 P HA 0.146 4.601 4.420 0.057 0.000 0.292 103 P C -1.648 175.680 177.300 0.047 0.000 1.287 103 P CA -0.746 62.390 63.100 0.061 0.000 0.800 103 P CB 1.004 32.754 31.700 0.084 0.000 0.945 104 A N 2.439 125.291 122.820 0.054 0.000 2.797 104 A HA 0.207 4.630 4.320 0.013 -0.096 0.287 104 A C -1.417 176.227 177.584 0.101 0.000 1.369 104 A CA -0.371 51.697 52.037 0.052 0.000 0.968 104 A CB -0.506 18.533 19.000 0.065 0.000 1.069 104 A HN 0.439 8.626 8.150 0.060 0.000 0.571 105 I N -7.506 113.119 120.570 0.092 0.000 3.264 105 I HA 1.133 5.624 4.170 0.287 -0.149 0.309 105 I C -2.430 173.759 176.117 0.121 0.000 1.099 105 I CA -3.111 58.291 61.300 0.170 0.000 0.989 105 I CB 4.577 42.670 38.000 0.155 0.000 1.250 105 I HN -0.726 7.402 8.210 0.068 0.123 0.478 106 A N -2.694 120.282 122.820 0.259 0.000 2.422 106 A HA 0.600 5.387 4.320 0.219 -0.336 0.302 106 A C -2.329 175.600 177.584 0.574 0.000 1.041 106 A CA -1.584 50.644 52.037 0.319 0.000 0.708 106 A CB 3.320 22.472 19.000 0.254 0.000 1.257 106 A HN -0.108 8.233 8.150 0.318 0.000 0.414 107 K N 3.481 124.167 120.400 0.476 0.000 2.358 107 K HA 0.584 5.183 4.320 0.230 -0.142 0.260 107 K C -0.844 175.723 176.600 -0.055 0.000 0.956 107 K CA -1.780 54.642 56.287 0.224 0.000 0.834 107 K CB 3.029 35.576 32.500 0.078 0.000 1.102 107 K HN -0.205 8.200 8.250 0.375 0.070 0.431 108 c N 5.622 123.753 118.600 -0.783 0.000 2.605 108 c HA 0.146 4.376 4.570 -0.876 -0.185 0.404 108 c C -1.347 172.533 174.090 -0.350 0.000 1.284 108 c CA 0.433 56.159 56.329 -1.005 0.000 2.199 108 c CB 0.624 42.108 42.510 -1.710 0.000 2.647 108 c HN 0.435 8.081 8.230 -0.972 0.000 0.604 109 L N 4.201 125.344 121.223 -0.133 0.000 2.529 109 L HA 0.389 4.815 4.340 0.144 0.000 0.246 109 L C 0.618 177.643 176.870 0.258 0.000 1.394 109 L CA -1.222 53.722 54.840 0.173 0.000 0.906 109 L CB -1.088 41.142 42.059 0.285 0.000 1.170 109 L HN 0.376 8.501 8.230 -0.176 0.000 0.501 110 G N 2.124 110.966 108.800 0.070 0.000 2.623 110 G HA2 -0.525 3.402 3.960 -0.298 0.000 0.241 110 G HA3 -0.525 2.963 3.960 -0.787 0.000 0.241 110 G C -0.237 174.665 174.900 0.003 0.000 1.114 110 G CA 2.125 47.089 45.100 -0.227 0.000 0.682 110 G HN 0.484 8.828 8.290 0.090 0.000 0.524 111 E N -0.064 120.272 120.200 0.228 0.000 2.870 111 E HA 0.187 4.647 4.350 0.182 0.000 0.185 111 E C -1.055 175.641 176.600 0.161 0.000 1.084 111 E CA -0.078 56.449 56.400 0.211 0.000 1.246 111 E CB 1.969 31.807 29.700 0.229 0.000 1.382 111 E HN 0.056 8.465 8.360 0.256 0.104 0.492 112 K N -1.731 118.776 120.400 0.178 0.000 2.531 112 K HA 0.147 4.709 4.320 0.405 0.000 0.265 112 K C -1.598 175.122 176.600 0.199 0.000 1.045 112 K CA -0.824 55.628 56.287 0.276 0.000 1.040 112 K CB 1.781 34.427 32.500 0.242 0.000 1.436 112 K HN -0.087 8.276 8.250 0.189 0.000 0.571 113 W N -2.976 118.389 121.300 0.108 0.000 2.869 113 W HA 0.354 5.197 4.660 0.096 -0.125 0.345 113 W C -0.362 176.207 176.519 0.084 0.000 1.191 113 W CA -0.520 56.881 57.345 0.094 0.000 1.104 113 W CB 2.054 31.569 29.460 0.091 0.000 1.471 113 W HN 0.064 8.564 8.180 0.533 0.000 0.612 114 S N -1.346 114.552 115.700 0.330 0.000 2.798 114 S HA 0.267 4.860 4.470 0.205 0.000 0.312 114 S C -1.072 173.685 174.600 0.261 0.000 1.122 114 S CA -1.227 57.110 58.200 0.228 0.000 0.949 114 S CB 1.106 64.377 63.200 0.119 0.000 1.235 114 S HN 0.210 8.737 8.310 0.418 0.034 0.552 115 H N 0.253 119.360 119.070 0.062 0.000 1.448 115 H HA -0.142 4.420 4.556 0.010 0.000 0.327 115 H C -1.580 173.743 175.328 -0.008 0.000 0.748 115 H CA -0.834 55.229 56.048 0.024 0.000 1.109 115 H CB -1.937 27.840 29.762 0.026 0.000 1.437 115 H HN 0.433 8.993 8.280 0.467 0.000 0.238 116 P HA 0.095 4.507 4.420 -0.206 -0.115 0.272 116 P C -2.174 174.991 177.300 -0.224 0.000 1.240 116 P CA -1.430 61.553 63.100 -0.195 0.000 0.791 116 P CB -0.336 31.213 31.700 -0.253 0.000 0.978 117 P HA -0.215 4.238 4.420 -0.122 -0.107 0.273 117 P C 0.251 177.498 177.300 -0.088 0.000 1.193 117 P CA 0.838 63.812 63.100 -0.210 0.000 0.777 117 P CB 0.347 31.871 31.700 -0.294 0.000 0.803 118 S N 1.192 116.876 115.700 -0.025 0.000 2.497 118 S HA 0.144 4.623 4.470 0.015 0.000 0.193 118 S C -1.014 173.614 174.600 0.048 0.000 1.360 118 S CA 0.076 58.286 58.200 0.017 0.000 1.204 118 S CB -0.434 62.780 63.200 0.025 0.000 1.171 118 S HN 0.321 8.621 8.310 -0.017 0.000 0.502 119 c N 2.244 120.887 118.600 0.071 0.000 3.328 119 c HA 0.679 5.517 4.570 0.119 -0.196 0.230 119 c C -0.552 173.668 174.090 0.216 0.000 1.232 119 c CA -1.433 54.965 56.329 0.114 0.000 1.431 119 c CB -0.390 42.153 42.510 0.055 0.000 1.818 119 c HN -0.218 7.997 8.230 0.062 0.052 0.484 120 I N 0.000 120.697 120.570 0.211 0.000 2.984 120 I HA 0.000 4.277 4.170 0.179 0.000 0.288 120 I CA 0.000 61.411 61.300 0.185 0.000 1.566 120 I CB 0.000 38.098 38.000 0.164 0.000 1.214 120 I HN 0.000 8.300 8.210 0.150 0.000 0.494