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 1prs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANITVFYNE DFQGKQVDLP PGNYTRAQLA ALGIENNTIS SVKVPPGVKA DATA SEQUENCE ILYQNDGFAG DQIEVVANAE ELGPLNNNVS SIRVISVPVQ PRARFFYKEQ DATA SEQUENCE FDGKEVDLPP GQYTQAELER YGIDNNTISS VKPQGLAVVL FKNDNFSGDT DATA SEQUENCE LPVNSDAPTL GAMNNNTSSI RIS 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 A N 3.473 126.316 122.820 0.037 0.000 2.271 2 A HA 0.290 4.638 4.320 0.047 0.000 0.288 2 A C -1.407 176.207 177.584 0.050 0.000 1.094 2 A CA -0.265 51.800 52.037 0.046 0.000 0.828 2 A CB 0.992 20.022 19.000 0.051 0.000 1.091 2 A HN -0.330 7.841 8.150 0.036 0.000 0.493 3 N N -2.624 116.112 118.700 0.060 0.000 3.126 3 N HA 0.010 4.842 4.740 0.071 -0.049 0.233 3 N C -1.812 173.746 175.510 0.080 0.000 1.069 3 N CA -0.606 52.482 53.050 0.064 0.000 1.071 3 N CB 1.924 40.437 38.487 0.044 0.000 1.683 3 N HN -0.118 8.300 8.380 0.064 0.000 0.586 4 I N -4.388 116.241 120.570 0.098 0.000 2.779 4 I HA 0.132 4.372 4.170 0.117 0.000 0.285 4 I C -1.301 174.878 176.117 0.104 0.000 1.134 4 I CA -0.254 61.115 61.300 0.115 0.000 1.398 4 I CB 0.483 38.565 38.000 0.138 0.000 1.404 4 I HN 0.078 8.352 8.210 0.106 0.000 0.587 5 T N 5.807 120.437 114.554 0.127 0.000 2.890 5 T HA 0.750 5.350 4.350 0.045 -0.224 0.295 5 T C -0.521 174.272 174.700 0.155 0.000 0.993 5 T CA -0.431 61.729 62.100 0.100 0.000 0.979 5 T CB 1.347 70.283 68.868 0.113 0.000 0.967 5 T HN -0.210 8.122 8.240 0.153 0.000 0.441 6 V N 2.728 122.689 119.914 0.078 0.000 3.234 6 V HA 0.788 5.194 4.120 0.260 -0.130 0.317 6 V C -1.991 174.121 176.094 0.030 0.000 1.081 6 V CA -3.006 59.378 62.300 0.141 0.000 1.037 6 V CB 1.895 33.765 31.823 0.078 0.000 1.148 6 V HN 0.145 8.348 8.190 0.023 0.000 0.453 7 F N -1.857 118.070 119.950 -0.039 0.000 2.547 7 F HA 0.289 4.784 4.527 -0.054 0.000 0.316 7 F C -0.200 175.596 175.800 -0.007 0.000 1.121 7 F CA -0.750 57.213 58.000 -0.063 0.000 0.911 7 F CB 3.767 42.665 39.000 -0.170 0.000 1.179 7 F HN -0.290 8.180 8.300 0.283 0.000 0.443 8 Y N 3.734 124.045 120.300 0.020 0.000 2.089 8 Y HA -0.199 4.514 4.550 0.014 -0.154 0.282 8 Y C 0.309 176.239 175.900 0.050 0.000 1.139 8 Y CA 4.042 62.153 58.100 0.018 0.000 1.123 8 Y CB 0.828 39.276 38.460 -0.020 0.000 0.980 8 Y HN 0.031 8.437 8.280 0.210 0.000 0.493 9 N N -3.186 115.652 118.700 0.229 0.000 2.434 9 N HA 0.114 4.919 4.740 0.108 0.000 0.266 9 N C -1.608 173.961 175.510 0.099 0.000 1.223 9 N CA -0.708 52.423 53.050 0.136 0.000 0.972 9 N CB 1.429 39.989 38.487 0.122 0.000 1.207 9 N HN -0.702 7.838 8.380 0.267 0.000 0.525 10 E N -1.025 119.211 120.200 0.061 0.000 2.620 10 E HA -0.221 4.151 4.350 0.038 0.000 0.255 10 E C 0.555 177.170 176.600 0.026 0.000 1.346 10 E CA 1.005 57.428 56.400 0.038 0.000 1.013 10 E CB 1.208 30.924 29.700 0.026 0.000 1.131 10 E HN 0.092 8.485 8.360 0.056 0.000 0.608 11 D N -0.257 120.148 120.400 0.008 0.000 2.746 11 D HA -0.259 4.365 4.640 -0.025 0.000 0.236 11 D C -1.281 175.032 176.300 0.021 0.000 1.129 11 D CA 1.155 55.153 54.000 -0.004 0.000 0.691 11 D CB -1.460 39.339 40.800 -0.001 0.000 1.077 11 D HN 0.321 8.695 8.370 0.006 0.000 0.432 12 F N -5.769 114.021 119.950 -0.266 0.000 3.100 12 F HA -0.511 3.457 4.527 -0.932 0.000 0.283 12 F C -1.305 174.283 175.800 -0.352 0.000 0.841 12 F CA 1.900 59.546 58.000 -0.590 0.000 1.026 12 F CB -0.088 38.586 39.000 -0.544 0.000 1.209 12 F HN -0.475 7.814 8.300 -0.019 0.000 0.487 13 Q N -0.659 119.108 119.800 -0.055 0.000 2.195 13 Q HA 0.165 4.557 4.340 0.086 0.000 0.250 13 Q C -1.317 174.808 176.000 0.208 0.000 0.988 13 Q CA -0.683 55.172 55.803 0.086 0.000 0.911 13 Q CB 2.787 31.565 28.738 0.067 0.000 1.258 13 Q HN -0.520 7.539 8.270 -0.012 0.204 0.475 14 G N -0.378 108.514 108.800 0.153 0.000 3.307 14 G HA2 -0.283 3.715 3.960 0.064 0.000 0.686 14 G HA3 -0.283 3.899 3.960 0.188 -0.109 0.686 14 G C -1.149 173.769 174.900 0.030 0.000 0.983 14 G CA -0.611 44.562 45.100 0.123 0.000 0.804 14 G HN 0.127 8.482 8.290 0.109 0.000 0.531 15 K N 2.180 122.534 120.400 -0.076 0.000 2.572 15 K HA -0.365 3.829 4.320 -0.210 0.000 0.273 15 K C 0.270 176.698 176.600 -0.288 0.000 0.990 15 K CA 0.891 57.063 56.287 -0.192 0.000 1.097 15 K CB 0.012 32.391 32.500 -0.202 0.000 0.819 15 K HN 0.216 8.424 8.250 -0.071 0.000 0.482 16 Q N -0.349 119.145 119.800 -0.510 0.000 2.194 16 Q HA 0.492 4.593 4.340 -0.574 -0.105 0.245 16 Q C -0.490 175.333 176.000 -0.295 0.000 0.993 16 Q CA -1.502 53.909 55.803 -0.653 0.000 0.930 16 Q CB 2.755 30.721 28.738 -1.287 0.000 1.238 16 Q HN -0.066 7.928 8.270 -0.459 0.000 0.486 17 V N 0.833 120.622 119.914 -0.208 0.000 2.733 17 V HA 0.161 4.223 4.120 -0.098 0.000 0.306 17 V C -2.037 174.020 176.094 -0.061 0.000 1.084 17 V CA -1.081 61.163 62.300 -0.093 0.000 0.905 17 V CB 3.912 35.722 31.823 -0.023 0.000 1.010 17 V HN 0.137 8.182 8.190 -0.242 0.000 0.424 18 D N 5.454 125.827 120.400 -0.046 0.000 2.313 18 D HA 0.321 5.136 4.640 0.002 -0.174 0.239 18 D C -0.948 175.344 176.300 -0.013 0.000 1.142 18 D CA -0.845 53.146 54.000 -0.015 0.000 0.847 18 D CB 0.155 40.948 40.800 -0.013 0.000 1.082 18 D HN 0.025 8.363 8.370 -0.053 0.000 0.480 19 L N 2.914 124.143 121.223 0.011 0.000 2.322 19 L HA 0.515 4.814 4.340 -0.068 0.000 0.281 19 L C -2.116 174.764 176.870 0.017 0.000 1.014 19 L CA -3.133 51.697 54.840 -0.016 0.000 0.815 19 L CB 1.572 43.644 42.059 0.022 0.000 1.247 19 L HN 0.466 8.719 8.230 0.038 0.000 0.421 20 P HA 0.251 4.692 4.420 0.034 0.000 0.272 20 P C -1.657 175.696 177.300 0.088 0.000 1.240 20 P CA -1.888 61.225 63.100 0.021 0.000 0.791 20 P CB -1.026 30.669 31.700 -0.008 0.000 0.978 21 P HA -0.249 4.271 4.420 0.168 0.000 0.310 21 P C -0.217 177.188 177.300 0.174 0.000 1.309 21 P CA -0.007 63.176 63.100 0.138 0.000 0.753 21 P CB 0.399 32.156 31.700 0.095 0.000 1.491 22 G N -2.891 106.002 108.800 0.155 0.000 2.796 22 G HA2 -0.330 3.696 3.960 0.110 0.000 0.571 22 G HA3 -0.330 3.723 3.960 0.156 0.000 0.571 22 G C -2.258 172.779 174.900 0.229 0.000 1.370 22 G CA -0.679 44.517 45.100 0.160 0.000 0.856 22 G HN -0.348 8.018 8.290 0.126 0.000 0.538 23 N N -0.538 118.278 118.700 0.193 0.000 2.430 23 N HA 0.593 5.589 4.740 0.172 -0.153 0.292 23 N C -1.017 174.717 175.510 0.374 0.000 1.051 23 N CA -0.864 52.309 53.050 0.204 0.000 0.917 23 N CB 1.694 40.195 38.487 0.024 0.000 1.164 23 N HN 0.119 8.583 8.380 0.140 0.000 0.484 24 Y N -1.945 118.556 120.300 0.335 0.000 2.905 24 Y HA 0.242 4.977 4.550 0.308 0.000 0.322 24 Y C -2.864 173.076 175.900 0.066 0.000 1.455 24 Y CA -0.969 57.278 58.100 0.245 0.000 1.083 24 Y CB 0.934 39.461 38.460 0.111 0.000 1.473 24 Y HN 0.147 8.441 8.280 0.024 0.000 0.449 25 T N -1.765 112.895 114.554 0.177 0.000 2.644 25 T HA 0.302 4.587 4.350 -0.347 -0.143 0.288 25 T C 0.145 174.865 174.700 0.033 0.000 1.332 25 T CA -1.881 60.113 62.100 -0.177 0.000 1.077 25 T CB 1.325 69.859 68.868 -0.556 0.000 1.799 25 T HN -0.247 8.232 8.240 0.399 0.000 0.451 26 R N 3.277 123.734 120.500 -0.072 0.000 2.127 26 R HA -0.414 3.931 4.340 0.009 0.000 0.238 26 R C 1.587 177.898 176.300 0.020 0.000 1.134 26 R CA 3.907 59.998 56.100 -0.015 0.000 0.975 26 R CB -0.097 30.175 30.300 -0.046 0.000 0.865 26 R HN 0.697 8.858 8.270 -0.181 0.000 0.447 27 A N -1.215 121.620 122.820 0.026 0.000 1.835 27 A HA -0.262 4.073 4.320 0.024 0.000 0.215 27 A C 2.042 179.654 177.584 0.047 0.000 1.199 27 A CA 3.062 55.122 52.037 0.039 0.000 0.615 27 A CB -1.055 17.978 19.000 0.055 0.000 0.838 27 A HN 0.067 8.197 8.150 0.006 0.023 0.444 28 Q N -1.045 118.802 119.800 0.078 0.000 2.096 28 Q HA -0.228 4.118 4.340 0.010 0.000 0.204 28 Q C 2.359 178.355 176.000 -0.007 0.000 0.982 28 Q CA 2.732 58.552 55.803 0.028 0.000 0.850 28 Q CB -0.687 28.061 28.738 0.018 0.000 0.901 28 Q HN -0.032 8.313 8.270 0.125 0.000 0.422 29 L N -1.665 119.583 121.223 0.043 0.000 2.079 29 L HA -0.429 3.899 4.340 -0.020 0.000 0.210 29 L C 1.831 178.709 176.870 0.013 0.000 1.081 29 L CA 2.507 57.362 54.840 0.026 0.000 0.752 29 L CB -0.430 41.679 42.059 0.084 0.000 0.896 29 L HN 0.086 8.390 8.230 0.123 -0.000 0.433 30 A N -2.728 120.103 122.820 0.017 0.000 1.986 30 A HA -0.324 4.003 4.320 0.012 0.000 0.220 30 A C 1.463 179.049 177.584 0.003 0.000 1.171 30 A CA 2.567 54.610 52.037 0.010 0.000 0.640 30 A CB -0.741 18.265 19.000 0.011 0.000 0.811 30 A HN 0.263 8.210 8.150 0.027 0.219 0.451 31 A N -1.929 120.889 122.820 -0.004 0.000 1.898 31 A HA -0.207 4.108 4.320 -0.007 0.000 0.216 31 A C 1.183 178.757 177.584 -0.017 0.000 1.181 31 A CA 2.282 54.312 52.037 -0.012 0.000 0.620 31 A CB -0.472 18.515 19.000 -0.021 0.000 0.819 31 A HN -0.289 7.720 8.150 -0.002 0.140 0.442 32 L N -3.187 118.023 121.223 -0.023 0.000 1.947 32 L HA -0.066 4.258 4.340 -0.026 0.000 0.211 32 L C 1.563 178.432 176.870 -0.002 0.000 1.098 32 L CA 1.744 56.572 54.840 -0.021 0.000 0.767 32 L CB 0.219 42.260 42.059 -0.031 0.000 0.891 32 L HN -0.716 7.389 8.230 -0.027 0.109 0.436 33 G N -5.296 103.512 108.800 0.014 0.000 3.751 33 G HA2 -0.191 3.782 3.960 0.022 0.000 0.216 33 G HA3 -0.191 3.785 3.960 0.027 0.000 0.216 33 G C -1.057 173.877 174.900 0.057 0.000 0.911 33 G CA -0.301 44.817 45.100 0.029 0.000 0.869 33 G HN -0.496 7.802 8.290 0.014 0.000 0.462 34 I N 2.593 123.204 120.570 0.069 0.000 2.662 34 I HA 0.069 4.316 4.170 0.129 0.000 0.291 34 I C -2.197 173.940 176.117 0.034 0.000 1.046 34 I CA -0.531 60.819 61.300 0.083 0.000 1.361 34 I CB 1.375 39.431 38.000 0.094 0.000 1.429 34 I HN -0.425 7.818 8.210 0.054 0.000 0.558 35 E N 4.014 124.215 120.200 0.002 0.000 2.419 35 E HA 0.002 4.350 4.350 -0.004 0.000 0.285 35 E C -2.070 174.509 176.600 -0.035 0.000 1.079 35 E CA -0.760 55.635 56.400 -0.009 0.000 0.864 35 E CB 1.961 31.664 29.700 0.005 0.000 1.216 35 E HN -0.298 8.053 8.360 -0.015 0.000 0.428 36 N N -1.123 117.554 118.700 -0.039 0.000 1.317 36 N HA -0.432 4.334 4.740 -0.038 -0.049 0.141 36 N C -0.707 174.761 175.510 -0.069 0.000 0.873 36 N CA 1.325 54.349 53.050 -0.044 0.000 0.939 36 N CB -0.413 38.056 38.487 -0.030 0.000 1.141 36 N HN -0.006 8.355 8.380 -0.032 0.000 0.581 37 N N 2.301 120.964 118.700 -0.062 0.000 2.429 37 N HA -0.215 4.484 4.740 -0.069 0.000 0.298 37 N C -0.908 174.505 175.510 -0.162 0.000 1.256 37 N CA 1.604 54.607 53.050 -0.079 0.000 1.090 37 N CB -0.783 37.677 38.487 -0.046 0.000 1.477 37 N HN 0.292 8.646 8.380 -0.043 0.000 0.491 38 T N -2.692 111.729 114.554 -0.220 0.000 3.525 38 T HA 0.137 4.121 4.350 -0.610 0.000 0.286 38 T C 0.268 174.768 174.700 -0.333 0.000 0.944 38 T CA 0.992 62.807 62.100 -0.475 0.000 1.063 38 T CB 1.361 69.871 68.868 -0.596 0.000 1.179 38 T HN 0.387 8.518 8.240 -0.153 0.017 0.493 39 I N 4.574 125.041 120.570 -0.171 0.000 2.710 39 I HA -0.303 3.835 4.170 -0.052 0.000 0.307 39 I C -1.363 174.740 176.117 -0.024 0.000 1.175 39 I CA 0.995 62.257 61.300 -0.063 0.000 2.125 39 I CB -2.628 35.364 38.000 -0.014 0.000 1.576 39 I HN -0.537 7.585 8.210 -0.146 0.000 0.995 40 S N 4.734 120.421 115.700 -0.021 0.000 2.311 40 S HA -0.136 4.513 4.470 0.001 -0.179 0.209 40 S C 0.123 174.758 174.600 0.057 0.000 1.029 40 S CA 2.148 60.357 58.200 0.016 0.000 0.968 40 S CB 1.199 64.412 63.200 0.022 0.000 0.946 40 S HN 0.388 8.619 8.310 -0.054 0.047 0.450 41 S N -0.708 115.055 115.700 0.105 0.000 2.713 41 S HA 0.264 4.870 4.470 0.061 -0.100 0.283 41 S C -1.662 173.046 174.600 0.179 0.000 1.161 41 S CA -0.136 58.120 58.200 0.093 0.000 0.999 41 S CB 1.450 64.632 63.200 -0.030 0.000 1.039 41 S HN -0.745 7.655 8.310 0.150 0.000 0.548 42 V N -1.475 118.535 119.914 0.159 0.000 3.049 42 V HA 0.386 4.817 4.120 0.290 -0.138 0.309 42 V C -2.139 174.086 176.094 0.220 0.000 1.148 42 V CA -1.930 60.498 62.300 0.213 0.000 0.990 42 V CB 4.949 36.861 31.823 0.148 0.000 1.039 42 V HN -0.131 8.118 8.190 0.099 0.000 0.430 43 K N 5.784 126.341 120.400 0.261 0.000 2.716 43 K HA 0.266 4.678 4.320 0.154 0.000 0.249 43 K C -2.904 173.801 176.600 0.175 0.000 1.004 43 K CA -1.022 55.407 56.287 0.236 0.000 0.968 43 K CB 2.123 34.868 32.500 0.409 0.000 1.214 43 K HN 0.300 8.707 8.250 0.261 0.000 0.476 44 V N 7.274 127.263 119.914 0.126 0.000 2.409 44 V HA 0.453 4.644 4.120 0.118 0.000 0.290 44 V C -2.534 173.615 176.094 0.092 0.000 1.017 44 V CA -3.629 58.739 62.300 0.114 0.000 0.841 44 V CB 2.676 34.570 31.823 0.119 0.000 1.003 44 V HN -0.240 7.904 8.190 0.101 0.106 0.426 45 P HA 0.230 4.687 4.420 0.061 0.000 0.273 45 P C -1.690 175.651 177.300 0.068 0.000 1.250 45 P CA -1.638 61.503 63.100 0.069 0.000 0.793 45 P CB -0.683 31.056 31.700 0.065 0.000 1.011 46 P HA -0.231 4.228 4.420 0.066 0.000 0.285 46 P C 0.731 178.063 177.300 0.053 0.000 1.282 46 P CA -0.322 62.813 63.100 0.058 0.000 0.778 46 P CB 1.251 32.981 31.700 0.049 0.000 1.222 47 G N -3.403 105.426 108.800 0.048 0.000 2.245 47 G HA2 -0.335 3.784 3.960 0.038 0.000 0.264 47 G HA3 -0.335 3.650 3.960 0.042 0.000 0.264 47 G C -1.588 173.340 174.900 0.046 0.000 0.985 47 G CA 0.731 45.856 45.100 0.043 0.000 0.625 47 G HN 0.407 8.725 8.290 0.047 0.000 0.536 48 V N -2.465 117.482 119.914 0.054 0.000 3.077 48 V HA 0.327 4.573 4.120 0.051 -0.095 0.299 48 V C -2.792 173.341 176.094 0.065 0.000 1.276 48 V CA -2.036 60.299 62.300 0.058 0.000 0.993 48 V CB 3.677 35.538 31.823 0.064 0.000 1.076 48 V HN -0.956 7.139 8.190 0.058 0.130 0.434 49 K N 5.186 125.622 120.400 0.061 0.000 2.376 49 K HA 0.470 4.931 4.320 0.072 -0.098 0.257 49 K C -2.050 174.590 176.600 0.066 0.000 0.939 49 K CA -2.017 54.307 56.287 0.062 0.000 0.809 49 K CB 3.279 35.805 32.500 0.043 0.000 1.121 49 K HN -0.201 8.082 8.250 0.056 0.000 0.425 50 A N 6.118 128.983 122.820 0.074 0.000 2.294 50 A HA 0.693 5.174 4.320 0.080 -0.113 0.330 50 A C -2.078 175.537 177.584 0.052 0.000 1.133 50 A CA -2.306 49.777 52.037 0.076 0.000 0.836 50 A CB 3.149 22.205 19.000 0.094 0.000 1.190 50 A HN 1.009 9.112 8.150 0.083 0.097 0.492 51 I N -0.258 120.345 120.570 0.054 0.000 2.500 51 I HA 0.426 4.750 4.170 -0.029 -0.171 0.286 51 I C -1.350 174.777 176.117 0.016 0.000 1.063 51 I CA -1.159 60.150 61.300 0.014 0.000 1.062 51 I CB 2.433 40.464 38.000 0.052 0.000 1.223 51 I HN 0.384 8.547 8.210 0.075 0.092 0.435 52 L N 6.090 127.274 121.223 -0.065 0.000 2.439 52 L HA 0.226 4.582 4.340 0.027 0.000 0.259 52 L C -0.907 175.844 176.870 -0.199 0.000 1.129 52 L CA -0.617 54.193 54.840 -0.051 0.000 0.803 52 L CB 1.499 43.535 42.059 -0.039 0.000 1.161 52 L HN -0.004 8.073 8.230 -0.089 0.099 0.462 53 Y N -0.901 119.376 120.300 -0.038 0.000 2.317 53 Y HA 0.137 4.680 4.550 -0.011 0.000 0.325 53 Y C -0.562 175.302 175.900 -0.059 0.000 1.066 53 Y CA -0.368 57.711 58.100 -0.034 0.000 1.203 53 Y CB 2.025 40.471 38.460 -0.023 0.000 1.127 53 Y HN 0.345 8.672 8.280 0.078 0.000 0.451 54 Q N 4.779 124.612 119.800 0.055 0.000 1.800 54 Q HA -0.428 4.062 4.340 0.003 -0.149 0.292 54 Q C 0.778 176.793 176.000 0.025 0.000 1.027 54 Q CA 3.436 59.254 55.803 0.025 0.000 0.890 54 Q CB 0.465 29.212 28.738 0.014 0.000 0.968 54 Q HN -0.221 8.048 8.270 -0.002 0.000 0.415 55 N N -1.180 117.542 118.700 0.037 0.000 2.395 55 N HA -0.214 4.519 4.740 -0.011 0.000 0.246 55 N C -0.275 175.212 175.510 -0.038 0.000 1.246 55 N CA 0.507 53.559 53.050 0.004 0.000 0.879 55 N CB 0.826 39.324 38.487 0.017 0.000 1.098 55 N HN -0.579 7.834 8.380 0.056 0.000 0.444 56 D N 0.859 121.209 120.400 -0.083 0.000 2.273 56 D HA -0.271 4.222 4.640 -0.244 0.000 0.247 56 D C 1.372 177.534 176.300 -0.231 0.000 1.313 56 D CA 0.792 54.682 54.000 -0.182 0.000 0.974 56 D CB 0.340 41.056 40.800 -0.139 0.000 1.157 56 D HN 0.004 8.337 8.370 -0.060 0.000 0.533 57 G N -2.575 106.001 108.800 -0.373 0.000 2.258 57 G HA2 -0.391 3.429 3.960 -0.233 0.000 0.274 57 G HA3 -0.391 3.522 3.960 -0.077 0.000 0.274 57 G C -0.159 174.657 174.900 -0.140 0.000 1.021 57 G CA 0.232 45.189 45.100 -0.239 0.000 0.798 57 G HN -0.122 7.904 8.290 -0.439 0.000 0.507 58 F N -3.901 115.917 119.950 -0.221 0.000 2.695 58 F HA -0.586 3.548 4.527 -0.655 0.000 0.305 58 F C -1.464 174.091 175.800 -0.409 0.000 1.044 58 F CA 1.300 58.974 58.000 -0.545 0.000 1.049 58 F CB -2.768 35.854 39.000 -0.629 0.000 1.267 58 F HN -0.210 7.473 8.300 -0.973 0.033 0.828 59 A N -1.443 121.388 122.820 0.017 0.000 2.567 59 A HA 0.322 4.741 4.320 0.164 0.000 0.289 59 A C -1.642 176.078 177.584 0.227 0.000 1.177 59 A CA -0.390 51.731 52.037 0.140 0.000 0.694 59 A CB 3.199 22.231 19.000 0.053 0.000 1.292 59 A HN 0.054 8.216 8.150 0.021 0.000 0.425 60 G N -2.427 106.466 108.800 0.155 0.000 2.814 60 G HA2 -0.277 3.722 3.960 0.065 0.000 0.677 60 G HA3 -0.277 3.730 3.960 0.078 0.000 0.677 60 G C -1.495 173.457 174.900 0.087 0.000 1.429 60 G CA -0.535 44.624 45.100 0.098 0.000 0.868 60 G HN -0.206 8.161 8.290 0.128 0.000 0.553 61 D N 1.001 121.414 120.400 0.021 0.000 2.586 61 D HA -0.107 4.514 4.640 -0.031 0.000 0.234 61 D C 0.085 176.315 176.300 -0.117 0.000 1.132 61 D CA 1.505 55.484 54.000 -0.034 0.000 0.860 61 D CB 0.511 41.290 40.800 -0.034 0.000 1.159 61 D HN -0.010 8.371 8.370 0.019 0.000 0.490 62 Q N 1.273 120.929 119.800 -0.241 0.000 2.207 62 Q HA 0.508 4.623 4.340 -0.527 -0.090 0.237 62 Q C -0.749 175.067 176.000 -0.306 0.000 0.998 62 Q CA -1.337 54.161 55.803 -0.507 0.000 0.951 62 Q CB 3.106 31.245 28.738 -0.997 0.000 1.213 62 Q HN 0.202 8.363 8.270 -0.183 0.000 0.499 63 I N -3.665 116.720 120.570 -0.308 0.000 3.191 63 I HA 0.278 4.354 4.170 -0.157 0.000 0.313 63 I C -1.917 174.111 176.117 -0.149 0.000 1.193 63 I CA -1.781 59.416 61.300 -0.173 0.000 0.968 63 I CB 3.850 41.789 38.000 -0.101 0.000 1.262 63 I HN 0.396 8.263 8.210 -0.421 0.090 0.456 64 E N 2.283 122.414 120.200 -0.116 0.000 2.291 64 E HA 0.655 5.146 4.350 -0.055 -0.174 0.276 64 E C -1.839 174.717 176.600 -0.074 0.000 0.896 64 E CA -1.102 55.246 56.400 -0.086 0.000 0.774 64 E CB 2.424 32.063 29.700 -0.103 0.000 1.227 64 E HN 0.090 8.374 8.360 -0.127 0.000 0.413 65 V N -0.183 119.739 119.914 0.014 0.000 3.206 65 V HA 0.466 4.609 4.120 0.039 0.000 0.305 65 V C -2.794 173.384 176.094 0.140 0.000 1.257 65 V CA -2.745 59.623 62.300 0.113 0.000 1.057 65 V CB 3.395 35.380 31.823 0.270 0.000 1.075 65 V HN 0.986 9.084 8.190 0.026 0.108 0.443 66 V N -2.831 117.211 119.914 0.214 0.000 3.509 66 V HA 0.426 4.620 4.120 0.123 0.000 0.286 66 V C -1.250 174.940 176.094 0.160 0.000 1.618 66 V CA -0.870 61.523 62.300 0.155 0.000 1.088 66 V CB 1.554 33.451 31.823 0.124 0.000 0.909 66 V HN 0.012 8.415 8.190 0.355 0.000 0.429 67 A N -0.839 122.108 122.820 0.212 0.000 3.458 67 A HA 0.753 5.263 4.320 0.073 -0.146 0.205 67 A C -1.636 175.955 177.584 0.012 0.000 1.060 67 A CA -1.843 50.248 52.037 0.090 0.000 0.829 67 A CB 2.551 21.580 19.000 0.050 0.000 1.419 67 A HN -0.436 7.921 8.150 0.344 0.000 0.644 68 N N -2.355 116.271 118.700 -0.124 0.000 2.489 68 N HA -0.021 4.790 4.740 -0.013 -0.079 0.284 68 N C -1.598 173.725 175.510 -0.312 0.000 1.158 68 N CA -0.640 52.331 53.050 -0.132 0.000 0.965 68 N CB 1.941 40.343 38.487 -0.142 0.000 1.195 68 N HN 0.092 8.375 8.380 -0.161 0.000 0.506 69 A N -0.326 122.399 122.820 -0.158 0.000 2.763 69 A HA 0.467 4.789 4.320 -0.357 -0.216 0.325 69 A C 0.091 177.628 177.584 -0.079 0.000 1.209 69 A CA -1.623 50.316 52.037 -0.163 0.000 0.764 69 A CB 1.420 20.440 19.000 0.033 0.000 1.120 69 A HN 0.550 8.555 8.150 -0.037 0.123 0.463 70 E N 2.704 122.822 120.200 -0.137 0.000 2.097 70 E HA -0.285 4.031 4.350 -0.057 0.000 0.196 70 E C 0.042 176.619 176.600 -0.038 0.000 1.000 70 E CA 2.845 59.188 56.400 -0.094 0.000 0.804 70 E CB 0.294 29.902 29.700 -0.153 0.000 0.740 70 E HN 0.227 8.456 8.360 -0.217 0.000 0.454 71 E N -3.088 117.096 120.200 -0.026 0.000 2.683 71 E HA 0.142 4.498 4.350 0.010 0.000 0.224 71 E C -0.591 176.031 176.600 0.037 0.000 1.046 71 E CA -1.405 55.000 56.400 0.008 0.000 0.811 71 E CB -1.081 28.626 29.700 0.010 0.000 1.296 71 E HN -0.239 8.088 8.360 -0.048 0.005 0.421 72 L N 2.985 124.235 121.223 0.045 0.000 2.071 72 L HA -0.439 3.963 4.340 0.103 0.000 0.244 72 L C -0.791 176.119 176.870 0.067 0.000 1.107 72 L CA 3.246 58.128 54.840 0.070 0.000 0.838 72 L CB 0.465 42.554 42.059 0.050 0.000 0.936 72 L HN -0.019 8.233 8.230 0.036 0.000 0.445 73 G N -8.693 100.131 108.800 0.040 0.000 2.341 73 G HA2 0.085 4.066 3.960 0.035 0.000 0.299 73 G HA3 0.085 4.061 3.960 0.026 0.000 0.299 73 G C -2.356 172.553 174.900 0.016 0.000 1.274 73 G CA -0.110 45.008 45.100 0.030 0.000 0.853 73 G HN -0.687 7.622 8.290 0.031 0.000 0.493 74 P HA -0.052 4.372 4.420 0.007 0.000 0.216 74 P C 1.125 178.425 177.300 0.001 0.000 1.153 74 P CA 1.467 64.570 63.100 0.005 0.000 0.844 74 P CB 0.082 31.783 31.700 0.002 0.000 0.787 75 L N -8.781 112.440 121.223 -0.004 0.000 2.749 75 L HA 0.042 4.378 4.340 -0.006 0.000 0.245 75 L C 0.548 177.414 176.870 -0.006 0.000 1.156 75 L CA 0.867 55.702 54.840 -0.007 0.000 0.890 75 L CB -1.610 40.440 42.059 -0.016 0.000 1.036 75 L HN -0.308 7.919 8.230 -0.005 0.000 0.441 76 N N 0.420 119.119 118.700 -0.001 0.000 2.571 76 N HA -0.246 4.492 4.740 -0.003 0.000 0.189 76 N C 0.100 175.605 175.510 -0.008 0.000 1.154 76 N CA 1.689 54.738 53.050 -0.002 0.000 0.907 76 N CB 0.064 38.555 38.487 0.006 0.000 0.977 76 N HN -0.420 7.726 8.380 0.002 0.235 0.449 77 N N -2.689 116.007 118.700 -0.007 0.000 2.550 77 N HA -0.201 4.534 4.740 -0.008 0.000 0.186 77 N C -1.362 174.140 175.510 -0.014 0.000 1.110 77 N CA 1.676 54.721 53.050 -0.008 0.000 0.912 77 N CB 0.684 39.169 38.487 -0.004 0.000 0.968 77 N HN -0.819 7.449 8.380 -0.005 0.110 0.448 78 N N -3.135 115.556 118.700 -0.016 0.000 2.718 78 N HA 0.019 4.743 4.740 -0.026 0.000 0.260 78 N C -2.657 172.840 175.510 -0.021 0.000 1.089 78 N CA 0.382 53.420 53.050 -0.020 0.000 1.021 78 N CB 1.987 40.466 38.487 -0.014 0.000 1.618 78 N HN -0.658 7.638 8.380 -0.013 0.076 0.554 79 V N 3.100 122.997 119.914 -0.029 0.000 2.932 79 V HA 0.397 4.641 4.120 -0.020 -0.137 0.307 79 V C -1.714 174.357 176.094 -0.037 0.000 1.147 79 V CA -1.056 61.227 62.300 -0.028 0.000 0.951 79 V CB 3.407 35.216 31.823 -0.024 0.000 1.031 79 V HN 0.079 8.247 8.190 -0.037 0.000 0.426 80 S N 1.733 117.403 115.700 -0.050 0.000 2.462 80 S HA 0.087 4.536 4.470 -0.034 0.000 0.269 80 S C -0.812 173.699 174.600 -0.148 0.000 1.005 80 S CA 0.795 58.953 58.200 -0.069 0.000 1.260 80 S CB 2.193 65.347 63.200 -0.075 0.000 0.990 80 S HN 0.086 8.369 8.310 -0.046 0.000 0.477 81 S N 2.001 117.583 115.700 -0.196 0.000 2.525 81 S HA 0.411 4.545 4.470 -0.560 0.000 0.290 81 S C -1.871 172.606 174.600 -0.204 0.000 1.152 81 S CA -0.099 57.866 58.200 -0.393 0.000 1.072 81 S CB 1.570 64.442 63.200 -0.548 0.000 1.027 81 S HN -0.871 7.370 8.310 -0.115 0.000 0.500 82 I N -0.801 119.567 120.570 -0.336 0.000 3.102 82 I HA 0.614 4.961 4.170 0.095 -0.120 0.310 82 I C -1.908 174.199 176.117 -0.017 0.000 1.246 82 I CA -1.184 60.032 61.300 -0.141 0.000 0.979 82 I CB 4.778 42.592 38.000 -0.311 0.000 1.267 82 I HN 0.072 7.940 8.210 -0.570 0.000 0.451 83 R N 1.055 121.619 120.500 0.107 0.000 2.512 83 R HA 0.352 4.755 4.340 0.106 0.000 0.291 83 R C -2.226 174.138 176.300 0.106 0.000 1.097 83 R CA -0.804 55.372 56.100 0.127 0.000 0.940 83 R CB 3.610 34.020 30.300 0.183 0.000 1.198 83 R HN 0.671 8.910 8.270 0.114 0.099 0.429 84 V N 5.344 125.324 119.914 0.110 0.000 2.555 84 V HA 0.502 4.826 4.120 0.090 -0.149 0.302 84 V C -0.966 175.178 176.094 0.084 0.000 1.038 84 V CA -1.134 61.228 62.300 0.103 0.000 0.887 84 V CB 2.556 34.457 31.823 0.129 0.000 0.991 84 V HN 0.162 8.311 8.190 0.127 0.117 0.434 85 I N 6.230 126.840 120.570 0.067 0.000 2.534 85 I HA 0.306 4.508 4.170 0.052 0.000 0.288 85 I C -0.757 175.389 176.117 0.047 0.000 1.077 85 I CA -1.169 60.162 61.300 0.051 0.000 1.051 85 I CB 3.140 41.163 38.000 0.039 0.000 1.234 85 I HN 0.382 8.631 8.210 0.066 0.000 0.425 86 S N 6.732 122.459 115.700 0.044 0.000 2.542 86 S HA -0.222 4.371 4.470 0.045 -0.096 0.287 86 S C -0.676 173.945 174.600 0.035 0.000 1.315 86 S CA 1.124 59.348 58.200 0.040 0.000 1.037 86 S CB 0.389 63.609 63.200 0.033 0.000 0.822 86 S HN 0.364 8.700 8.310 0.044 0.000 0.513 87 V N 1.050 120.985 119.914 0.035 0.000 3.048 87 V HA 0.299 4.435 4.120 0.026 0.000 0.303 87 V C -2.414 173.697 176.094 0.029 0.000 1.214 87 V CA -2.953 59.365 62.300 0.031 0.000 0.984 87 V CB 4.423 36.267 31.823 0.035 0.000 1.054 87 V HN 0.489 8.601 8.190 0.037 0.100 0.430 88 P HA 0.038 4.471 4.420 0.021 0.000 0.269 88 P C -1.484 175.831 177.300 0.026 0.000 1.211 88 P CA -0.245 62.869 63.100 0.023 0.000 0.781 88 P CB 0.189 31.901 31.700 0.018 0.000 0.877 89 V N -3.625 116.304 119.914 0.025 0.000 2.585 89 V HA -0.093 4.045 4.120 0.031 0.000 0.296 89 V C -1.075 175.036 176.094 0.028 0.000 1.035 89 V CA 1.108 63.424 62.300 0.027 0.000 1.084 89 V CB -0.037 31.800 31.823 0.023 0.000 0.953 89 V HN -0.047 8.156 8.190 0.022 0.000 0.483 90 Q N 5.933 125.753 119.800 0.033 0.000 2.263 90 Q HA 0.415 4.773 4.340 0.031 0.000 0.266 90 Q C -1.944 174.078 176.000 0.038 0.000 1.002 90 Q CA -2.999 52.825 55.803 0.036 0.000 0.790 90 Q CB 2.148 30.912 28.738 0.043 0.000 1.272 90 Q HN 0.081 8.373 8.270 0.036 0.000 0.435 91 P HA -0.091 4.344 4.420 0.024 0.000 0.293 91 P C -1.664 175.659 177.300 0.038 0.000 1.285 91 P CA -0.004 63.113 63.100 0.029 0.000 0.775 91 P CB 0.947 32.660 31.700 0.022 0.000 1.351 92 R N -7.770 112.748 120.500 0.029 0.000 3.340 92 R HA 0.037 4.416 4.340 0.064 0.000 0.264 92 R C -2.474 173.832 176.300 0.010 0.000 0.954 92 R CA -0.503 55.621 56.100 0.040 0.000 0.808 92 R CB 1.858 32.184 30.300 0.044 0.000 1.619 92 R HN -0.128 8.152 8.270 0.016 0.000 0.428 93 A N -2.177 120.651 122.820 0.013 0.000 2.498 93 A HA 0.405 4.738 4.320 -0.137 -0.095 0.298 93 A C -2.633 174.864 177.584 -0.146 0.000 1.075 93 A CA -1.118 50.860 52.037 -0.099 0.000 0.714 93 A CB 3.971 22.913 19.000 -0.096 0.000 1.299 93 A HN -0.047 8.139 8.150 0.060 0.000 0.407 94 R N 1.021 121.300 120.500 -0.369 0.000 2.439 94 R HA 0.638 5.011 4.340 -0.171 -0.136 0.310 94 R C -1.791 174.128 176.300 -0.635 0.000 0.955 94 R CA -1.237 54.640 56.100 -0.373 0.000 0.853 94 R CB 2.583 32.679 30.300 -0.339 0.000 1.171 94 R HN -0.167 7.849 8.270 -0.424 0.000 0.449 95 F N 4.100 123.812 119.950 -0.397 0.000 2.470 95 F HA 0.455 4.972 4.527 -0.192 -0.105 0.329 95 F C -1.053 174.457 175.800 -0.483 0.000 1.072 95 F CA -1.404 56.411 58.000 -0.307 0.000 0.989 95 F CB 2.664 41.564 39.000 -0.167 0.000 1.193 95 F HN 0.941 9.324 8.300 0.137 0.000 0.481 96 F N -1.572 118.486 119.950 0.180 0.000 2.556 96 F HA 0.315 4.916 4.527 0.124 0.000 0.327 96 F C -1.294 174.599 175.800 0.155 0.000 1.059 96 F CA -0.894 57.186 58.000 0.133 0.000 0.953 96 F CB 3.358 42.411 39.000 0.090 0.000 1.227 96 F HN 0.189 8.636 8.300 0.244 0.000 0.478 97 Y N 1.033 121.458 120.300 0.209 0.000 2.228 97 Y HA -0.177 4.410 4.550 0.062 0.000 0.267 97 Y C 0.551 176.487 175.900 0.061 0.000 1.072 97 Y CA 2.352 60.503 58.100 0.084 0.000 1.068 97 Y CB 1.397 39.879 38.460 0.036 0.000 1.015 97 Y HN -0.308 8.190 8.280 0.523 0.096 0.474 98 K N -2.207 118.295 120.400 0.171 0.000 2.397 98 K HA -0.220 4.094 4.320 -0.009 0.000 0.265 98 K C -0.265 176.319 176.600 -0.027 0.000 0.982 98 K CA 0.683 56.983 56.287 0.021 0.000 0.931 98 K CB 0.142 32.637 32.500 -0.010 0.000 0.943 98 K HN -0.518 7.899 8.250 0.278 0.000 0.501 99 E N 2.166 122.334 120.200 -0.054 0.000 1.791 99 E HA -0.226 4.120 4.350 -0.007 0.000 0.263 99 E C -0.970 175.563 176.600 -0.113 0.000 1.213 99 E CA 0.713 57.085 56.400 -0.046 0.000 0.991 99 E CB -0.698 28.983 29.700 -0.032 0.000 1.068 99 E HN 0.322 8.650 8.360 -0.053 0.000 0.417 100 Q N 0.651 120.336 119.800 -0.192 0.000 2.835 100 Q HA -0.065 4.170 4.340 -0.176 0.000 0.148 100 Q C -1.304 173.937 176.000 -1.264 0.000 0.521 100 Q CA -0.639 54.849 55.803 -0.526 0.000 1.059 100 Q CB -2.205 26.184 28.738 -0.582 0.000 1.458 100 Q HN -0.191 7.991 8.270 -0.115 0.020 0.331 101 F N -7.536 112.282 119.950 -0.220 0.000 2.978 101 F HA -0.474 3.642 4.527 -0.685 0.000 0.248 101 F C -1.354 173.805 175.800 -1.069 0.000 0.994 101 F CA 1.054 58.624 58.000 -0.717 0.000 0.849 101 F CB -1.959 36.720 39.000 -0.536 0.000 0.737 101 F HN -0.498 7.820 8.300 0.030 0.000 0.800 102 D N -1.163 118.813 120.400 -0.707 0.000 2.798 102 D HA 0.160 4.534 4.640 -0.444 0.000 0.308 102 D C -0.968 175.322 176.300 -0.018 0.000 1.187 102 D CA -1.212 52.537 54.000 -0.417 0.000 1.033 102 D CB 3.513 44.043 40.800 -0.450 0.000 1.445 102 D HN -0.915 7.195 8.370 -0.415 0.011 0.550 103 G N -2.652 106.165 108.800 0.028 0.000 2.787 103 G HA2 -0.405 3.593 3.960 0.063 0.000 0.685 103 G HA3 -0.405 3.770 3.960 0.210 -0.089 0.685 103 G C -0.246 174.753 174.900 0.165 0.000 1.437 103 G CA -0.392 44.785 45.100 0.127 0.000 0.872 103 G HN -0.157 8.111 8.290 -0.036 0.000 0.566 104 K N -0.091 120.294 120.400 -0.026 0.000 2.464 104 K HA -0.319 3.871 4.320 -0.217 0.000 0.265 104 K C -0.705 175.880 176.600 -0.024 0.000 1.055 104 K CA 1.388 57.554 56.287 -0.201 0.000 1.161 104 K CB 0.113 32.226 32.500 -0.645 0.000 0.804 104 K HN 0.253 8.440 8.250 -0.104 0.000 0.486 105 E N 1.141 121.280 120.200 -0.102 0.000 2.191 105 E HA 0.501 4.934 4.350 -0.110 -0.149 0.278 105 E C -0.962 175.484 176.600 -0.258 0.000 0.972 105 E CA -1.296 55.021 56.400 -0.139 0.000 0.804 105 E CB 1.830 31.482 29.700 -0.080 0.000 1.110 105 E HN -0.151 8.089 8.360 -0.200 0.000 0.394 106 V N 2.987 122.768 119.914 -0.222 0.000 3.007 106 V HA 0.365 4.471 4.120 -0.255 -0.139 0.311 106 V C -2.075 173.959 176.094 -0.102 0.000 1.120 106 V CA -1.182 60.996 62.300 -0.202 0.000 0.980 106 V CB 5.283 36.987 31.823 -0.198 0.000 1.033 106 V HN 0.625 8.681 8.190 -0.225 0.000 0.429 107 D N 1.495 121.829 120.400 -0.110 0.000 2.661 107 D HA 0.658 5.510 4.640 0.181 -0.103 0.228 107 D C -2.154 174.122 176.300 -0.040 0.000 1.183 107 D CA -1.289 52.711 54.000 0.001 0.000 0.844 107 D CB 4.035 44.812 40.800 -0.039 0.000 1.555 107 D HN 0.351 8.921 8.370 -0.179 -0.308 0.453 108 L N -2.459 118.789 121.223 0.042 0.000 2.422 108 L HA 0.519 4.892 4.340 0.055 0.000 0.264 108 L C -2.572 174.364 176.870 0.111 0.000 0.984 108 L CA -2.847 52.008 54.840 0.025 0.000 0.819 108 L CB 3.292 45.224 42.059 -0.210 0.000 1.330 108 L HN -0.357 7.967 8.230 0.156 0.000 0.410 109 P HA 0.327 4.965 4.420 0.119 -0.147 0.275 109 P C -2.175 175.251 177.300 0.210 0.000 1.266 109 P CA -2.526 60.675 63.100 0.169 0.000 0.793 109 P CB -0.965 30.834 31.700 0.166 0.000 1.074 110 P HA -0.242 4.372 4.420 0.151 -0.103 0.268 110 P C -0.570 176.820 177.300 0.149 0.000 1.205 110 P CA 0.120 63.303 63.100 0.138 0.000 0.771 110 P CB 0.359 32.106 31.700 0.079 0.000 0.858 111 G N 2.418 111.313 108.800 0.157 0.000 2.373 111 G HA2 -0.055 3.881 3.960 -0.039 0.000 0.250 111 G HA3 -0.055 3.874 3.960 -0.052 0.000 0.250 111 G C -2.969 171.939 174.900 0.013 0.000 1.304 111 G CA 0.119 45.233 45.100 0.023 0.000 0.948 111 G HN -0.331 8.062 8.290 0.172 0.000 0.474 112 Q N -0.730 118.878 119.800 -0.321 0.000 2.397 112 Q HA 0.815 5.291 4.340 -0.038 -0.158 0.275 112 Q C -1.032 174.572 176.000 -0.660 0.000 1.090 112 Q CA -0.836 54.771 55.803 -0.327 0.000 0.809 112 Q CB 3.961 32.407 28.738 -0.487 0.000 1.362 112 Q HN -0.066 7.911 8.270 -0.489 0.000 0.431 113 Y N -0.231 119.961 120.300 -0.181 0.000 2.581 113 Y HA 0.284 4.778 4.550 -0.094 0.000 0.345 113 Y C -0.528 175.343 175.900 -0.049 0.000 1.036 113 Y CA -1.286 56.758 58.100 -0.094 0.000 1.042 113 Y CB 4.590 43.023 38.460 -0.044 0.000 1.289 113 Y HN 0.234 8.575 8.280 0.101 0.000 0.471 114 T N -2.111 112.522 114.554 0.133 0.000 2.841 114 T HA 0.128 4.574 4.350 0.159 0.000 0.276 114 T C -0.106 174.650 174.700 0.092 0.000 1.003 114 T CA -2.385 59.789 62.100 0.124 0.000 0.995 114 T CB 2.353 71.282 68.868 0.102 0.000 1.260 114 T HN -0.053 8.256 8.240 0.115 0.000 0.581 115 Q N 2.493 122.332 119.800 0.065 0.000 2.600 115 Q HA -0.128 4.280 4.340 0.049 -0.039 0.276 115 Q C -1.523 174.499 176.000 0.036 0.000 1.006 115 Q CA 0.799 56.629 55.803 0.045 0.000 0.942 115 Q CB -1.665 27.091 28.738 0.030 0.000 1.383 115 Q HN 0.590 8.895 8.270 0.058 0.000 0.414 116 A N -0.972 121.874 122.820 0.045 0.000 1.485 116 A HA 0.333 4.886 4.320 0.030 -0.215 0.211 116 A C 0.006 177.620 177.584 0.051 0.000 1.759 116 A CA 0.835 52.893 52.037 0.035 0.000 1.385 116 A CB 1.214 20.225 19.000 0.019 0.000 1.293 116 A HN 0.220 8.289 8.150 0.061 0.118 0.400 117 E N 1.006 121.241 120.200 0.059 0.000 2.021 117 E HA -0.258 4.134 4.350 0.069 0.000 0.189 117 E C 1.293 178.004 176.600 0.186 0.000 0.980 117 E CA 2.296 58.746 56.400 0.084 0.000 0.803 117 E CB 0.304 30.012 29.700 0.014 0.000 0.766 117 E HN -0.580 7.811 8.360 0.051 0.000 0.449 118 L N -0.232 121.113 121.223 0.204 0.000 1.987 118 L HA -0.419 4.066 4.340 0.241 0.000 0.230 118 L C 2.231 179.147 176.870 0.077 0.000 1.089 118 L CA 2.940 57.881 54.840 0.168 0.000 0.802 118 L CB 0.026 42.141 42.059 0.093 0.000 0.905 118 L HN -0.625 7.716 8.230 0.185 0.000 0.441 119 E N -3.296 116.931 120.200 0.044 0.000 2.035 119 E HA -0.376 4.123 4.350 -0.018 -0.160 0.204 119 E C 2.375 178.997 176.600 0.037 0.000 1.025 119 E CA 2.712 59.123 56.400 0.017 0.000 0.835 119 E CB -0.843 28.870 29.700 0.022 0.000 0.764 119 E HN -0.072 8.319 8.360 0.052 0.000 0.457 120 R N -2.847 117.693 120.500 0.066 0.000 2.391 120 R HA -0.059 4.309 4.340 0.047 0.000 0.225 120 R C -0.178 176.209 176.300 0.144 0.000 1.079 120 R CA 0.425 56.570 56.100 0.075 0.000 1.147 120 R CB -0.915 29.424 30.300 0.065 0.000 1.103 120 R HN -0.616 7.694 8.270 0.067 0.000 0.499 121 Y N -2.341 117.952 120.300 -0.013 0.000 2.540 121 Y HA 0.213 4.764 4.550 0.001 0.000 0.257 121 Y C -1.263 174.609 175.900 -0.046 0.000 1.090 121 Y CA -0.204 57.892 58.100 -0.007 0.000 1.242 121 Y CB 3.281 41.764 38.460 0.039 0.000 1.325 121 Y HN -0.234 7.887 8.280 0.126 0.235 0.544 122 G N -1.815 106.854 108.800 -0.219 0.000 2.647 122 G HA2 0.212 3.914 3.960 -0.431 0.000 0.212 122 G HA3 0.212 3.948 3.960 -0.374 0.000 0.212 122 G C -1.623 173.164 174.900 -0.188 0.000 1.540 122 G CA 1.327 46.229 45.100 -0.331 0.000 0.608 122 G HN -0.443 7.804 8.290 -0.072 0.000 1.094 123 I N -3.639 116.864 120.570 -0.111 0.000 2.794 123 I HA 0.595 4.781 4.170 0.026 0.000 0.300 123 I C -2.134 173.997 176.117 0.023 0.000 0.625 123 I CA -0.747 60.551 61.300 -0.003 0.000 3.000 123 I CB 1.091 39.096 38.000 0.009 0.000 1.552 123 I HN -0.548 7.596 8.210 -0.109 0.000 0.526 124 D N -1.642 118.764 120.400 0.011 0.000 2.992 124 D HA 0.145 4.803 4.640 0.019 -0.007 0.349 124 D C -0.499 175.800 176.300 -0.001 0.000 1.393 124 D CA -0.577 53.434 54.000 0.018 0.000 0.887 124 D CB 3.132 43.960 40.800 0.047 0.000 1.447 124 D HN -0.216 8.143 8.370 -0.019 0.000 0.524 125 N N -1.886 116.818 118.700 0.006 0.000 2.588 125 N HA -0.232 4.615 4.740 0.006 -0.103 0.190 125 N C -0.780 174.724 175.510 -0.010 0.000 1.094 125 N CA 2.074 55.125 53.050 0.002 0.000 0.921 125 N CB 0.198 38.689 38.487 0.007 0.000 0.959 125 N HN 0.227 8.616 8.380 0.015 0.000 0.448 126 N N -6.011 112.672 118.700 -0.027 0.000 3.712 126 N HA -0.099 4.617 4.740 -0.040 0.000 0.340 126 N C -1.576 173.872 175.510 -0.103 0.000 1.161 126 N CA 0.330 53.351 53.050 -0.049 0.000 0.639 126 N CB 0.880 39.344 38.487 -0.038 0.000 3.552 126 N HN -0.878 7.401 8.380 -0.023 0.087 0.452 127 T N 1.108 115.582 114.554 -0.134 0.000 3.219 127 T HA -0.294 3.926 4.350 -0.218 0.000 0.433 127 T C -0.462 174.034 174.700 -0.340 0.000 0.771 127 T CA 1.027 62.967 62.100 -0.267 0.000 2.178 127 T CB -0.687 67.958 68.868 -0.372 0.000 1.666 127 T HN 0.215 8.399 8.240 -0.095 0.000 0.607 128 I N 0.789 121.254 120.570 -0.176 0.000 4.518 128 I HA 0.057 4.158 4.170 -0.115 0.000 0.231 128 I C -0.594 175.505 176.117 -0.030 0.000 1.003 128 I CA 0.608 61.855 61.300 -0.087 0.000 1.610 128 I CB 0.883 38.884 38.000 0.001 0.000 1.481 128 I HN 0.249 8.387 8.210 -0.121 0.000 0.462 129 S N -4.441 111.274 115.700 0.025 0.000 3.914 129 S HA -0.337 4.145 4.470 0.038 0.011 0.638 129 S C -0.714 173.960 174.600 0.123 0.000 1.812 129 S CA 0.435 58.666 58.200 0.052 0.000 1.988 129 S CB -0.781 62.428 63.200 0.015 0.000 0.329 129 S HN 0.197 8.524 8.310 0.030 0.000 1.785 130 S N 2.731 118.509 115.700 0.131 0.000 3.805 130 S HA -0.326 4.439 4.470 0.138 -0.212 0.456 130 S C -0.367 174.357 174.600 0.207 0.000 1.125 130 S CA 1.663 59.975 58.200 0.186 0.000 0.905 130 S CB 0.036 63.385 63.200 0.248 0.000 0.653 130 S HN 0.201 8.568 8.310 0.095 0.000 0.483 131 V N 3.120 123.084 119.914 0.084 0.000 2.769 131 V HA 0.460 4.565 4.120 -0.222 -0.118 0.312 131 V C -1.476 174.554 176.094 -0.108 0.000 1.061 131 V CA -2.058 60.162 62.300 -0.133 0.000 0.931 131 V CB 2.842 34.520 31.823 -0.242 0.000 1.010 131 V HN 0.755 8.897 8.190 0.074 0.092 0.433 132 K N 3.291 123.553 120.400 -0.228 0.000 2.705 132 K HA 0.503 4.779 4.320 -0.074 0.000 0.238 132 K C -2.579 173.908 176.600 -0.189 0.000 0.996 132 K CA -3.299 52.919 56.287 -0.115 0.000 1.007 132 K CB 3.173 35.698 32.500 0.042 0.000 1.206 132 K HN 0.877 8.758 8.250 -0.448 0.101 0.488 133 P HA -0.001 4.305 4.420 -0.190 0.000 0.257 133 P C -0.900 176.347 177.300 -0.089 0.000 1.189 133 P CA 0.377 63.392 63.100 -0.141 0.000 0.780 133 P CB 0.034 31.680 31.700 -0.091 0.000 0.772 134 Q N 4.611 124.359 119.800 -0.086 0.000 2.378 134 Q HA -0.068 4.248 4.340 -0.039 0.000 0.205 134 Q C 0.322 176.307 176.000 -0.026 0.000 0.954 134 Q CA 0.259 56.034 55.803 -0.047 0.000 0.901 134 Q CB 0.515 29.227 28.738 -0.044 0.000 0.981 134 Q HN 0.370 8.572 8.270 -0.113 0.000 0.483 135 G N -2.823 105.963 108.800 -0.024 0.000 3.732 135 G HA2 0.107 4.062 3.960 -0.008 0.000 0.165 135 G HA3 0.107 4.067 3.960 -0.000 0.000 0.165 135 G C -0.999 173.899 174.900 -0.004 0.000 1.337 135 G CA 0.059 45.154 45.100 -0.008 0.000 0.830 135 G HN -0.594 7.634 8.290 -0.036 0.041 0.771 136 L N 0.246 121.467 121.223 -0.003 0.000 2.323 136 L HA 0.387 4.733 4.340 0.009 0.000 0.265 136 L C -1.837 175.033 176.870 0.000 0.000 1.012 136 L CA -1.192 53.653 54.840 0.009 0.000 0.820 136 L CB 2.851 44.928 42.059 0.030 0.000 1.334 136 L HN -0.711 7.513 8.230 -0.010 0.000 0.427 137 A N -0.915 121.912 122.820 0.011 0.000 2.386 137 A HA 0.053 4.365 4.320 -0.015 0.000 0.248 137 A C -1.644 175.959 177.584 0.032 0.000 1.082 137 A CA -0.018 52.023 52.037 0.007 0.000 0.789 137 A CB 0.904 19.912 19.000 0.013 0.000 1.025 137 A HN 0.080 8.241 8.150 0.017 0.000 0.490 138 V N -0.077 119.852 119.914 0.025 0.000 2.581 138 V HA 0.074 4.271 4.120 0.129 0.000 0.303 138 V C -1.525 174.630 176.094 0.100 0.000 1.041 138 V CA -0.758 61.595 62.300 0.087 0.000 0.907 138 V CB 2.749 34.607 31.823 0.059 0.000 0.994 138 V HN -0.277 7.912 8.190 -0.003 0.000 0.442 139 V N 6.208 126.221 119.914 0.164 0.000 2.531 139 V HA 0.223 4.364 4.120 0.036 0.000 0.301 139 V C -1.540 174.686 176.094 0.219 0.000 1.034 139 V CA -1.041 61.331 62.300 0.121 0.000 0.865 139 V CB 2.729 34.626 31.823 0.124 0.000 0.995 139 V HN -0.099 8.221 8.190 0.217 0.000 0.424 140 L N 5.435 126.699 121.223 0.068 0.000 2.331 140 L HA 0.455 5.041 4.340 0.409 0.000 0.275 140 L C -0.984 175.885 176.870 -0.002 0.000 1.022 140 L CA -0.268 54.684 54.840 0.187 0.000 0.812 140 L CB 2.465 44.596 42.059 0.120 0.000 1.257 140 L HN -0.135 8.082 8.230 -0.023 0.000 0.435 141 F N -0.123 119.875 119.950 0.080 0.000 2.546 141 F HA 0.508 5.210 4.527 0.075 -0.130 0.320 141 F C -0.020 175.816 175.800 0.060 0.000 1.076 141 F CA -1.926 56.124 58.000 0.084 0.000 0.928 141 F CB 3.352 42.434 39.000 0.136 0.000 1.189 141 F HN 0.945 9.618 8.300 0.621 0.000 0.465 142 K N 0.054 120.567 120.400 0.187 0.000 2.965 142 K HA 0.313 4.873 4.320 0.106 -0.176 0.216 142 K C -1.359 175.302 176.600 0.101 0.000 1.164 142 K CA -0.828 55.525 56.287 0.111 0.000 1.153 142 K CB 0.008 32.542 32.500 0.057 0.000 1.045 142 K HN -0.042 8.304 8.250 0.159 0.000 0.460 143 N N -2.585 116.195 118.700 0.132 0.000 3.043 143 N HA -0.008 4.759 4.740 0.045 0.000 0.243 143 N C -1.570 173.967 175.510 0.045 0.000 1.347 143 N CA -0.365 52.727 53.050 0.071 0.000 0.896 143 N CB 1.843 40.365 38.487 0.058 0.000 1.501 143 N HN -0.735 7.689 8.380 0.200 0.076 0.504 144 D N 0.542 120.935 120.400 -0.013 0.000 2.325 144 D HA -0.181 4.445 4.640 -0.023 0.000 0.237 144 D C 0.451 176.628 176.300 -0.205 0.000 1.328 144 D CA 1.329 55.290 54.000 -0.065 0.000 0.918 144 D CB 1.209 41.965 40.800 -0.073 0.000 1.156 144 D HN 0.146 8.509 8.370 -0.013 0.000 0.485 145 N N -2.764 115.737 118.700 -0.332 0.000 2.666 145 N HA -0.509 3.631 4.740 -1.000 0.000 0.249 145 N C -1.001 173.442 175.510 -1.779 0.000 1.063 145 N CA 0.985 53.422 53.050 -1.021 0.000 0.750 145 N CB -1.881 36.151 38.487 -0.758 0.000 0.992 145 N HN 0.269 8.536 8.380 -0.188 0.000 0.542 146 F N -9.315 110.567 119.950 -0.114 0.000 2.738 146 F HA -0.487 3.999 4.527 -0.068 0.000 0.232 146 F C -0.987 174.879 175.800 0.109 0.000 1.025 146 F CA 0.499 58.389 58.000 -0.182 0.000 0.895 146 F CB -3.252 35.306 39.000 -0.735 0.000 0.839 146 F HN -0.596 7.585 8.300 -0.126 0.043 0.850 147 S N 1.801 117.550 115.700 0.081 0.000 2.620 147 S HA 0.115 4.693 4.470 0.179 0.000 0.244 147 S C -1.392 173.265 174.600 0.095 0.000 1.192 147 S CA -0.682 57.566 58.200 0.080 0.000 1.148 147 S CB 1.154 64.304 63.200 -0.084 0.000 1.106 147 S HN -0.262 8.079 8.310 0.052 0.000 0.474 148 G N 3.817 112.700 108.800 0.138 0.000 2.368 148 G HA2 -0.035 3.955 3.960 0.051 0.000 0.269 148 G HA3 -0.035 3.967 3.960 0.070 0.000 0.269 148 G C -2.105 172.827 174.900 0.053 0.000 1.291 148 G CA -0.419 44.727 45.100 0.077 0.000 0.903 148 G HN -0.392 8.017 8.290 0.198 0.000 0.483 149 D N -0.507 119.908 120.400 0.025 0.000 2.378 149 D HA 0.035 4.661 4.640 -0.023 0.000 0.238 149 D C -0.735 175.528 176.300 -0.061 0.000 1.180 149 D CA 0.618 54.609 54.000 -0.014 0.000 0.895 149 D CB 1.062 41.857 40.800 -0.008 0.000 1.192 149 D HN -0.017 8.370 8.370 0.029 0.000 0.438 150 T N -2.374 112.107 114.554 -0.122 0.000 2.762 150 T HA 0.381 4.693 4.350 -0.221 -0.094 0.301 150 T C -1.767 172.834 174.700 -0.165 0.000 1.299 150 T CA -1.562 60.392 62.100 -0.242 0.000 1.005 150 T CB 2.974 71.539 68.868 -0.505 0.000 1.377 150 T HN 0.078 8.262 8.240 -0.093 0.000 0.504 151 L N 0.053 121.173 121.223 -0.172 0.000 2.529 151 L HA 0.637 4.929 4.340 -0.080 0.000 0.258 151 L C -2.752 174.069 176.870 -0.082 0.000 1.032 151 L CA -2.296 52.489 54.840 -0.091 0.000 0.899 151 L CB 2.930 44.964 42.059 -0.042 0.000 1.174 151 L HN 0.142 8.230 8.230 -0.238 0.000 0.458 152 P HA 0.083 4.472 4.420 -0.051 0.000 0.269 152 P C -1.159 176.128 177.300 -0.021 0.000 1.263 152 P CA -0.699 62.370 63.100 -0.052 0.000 0.813 152 P CB -0.415 31.256 31.700 -0.050 0.000 0.868 153 V N 6.398 126.310 119.914 -0.004 0.000 2.287 153 V HA -0.079 4.035 4.120 -0.009 0.000 0.246 153 V C -0.384 175.704 176.094 -0.010 0.000 1.165 153 V CA -0.239 62.058 62.300 -0.006 0.000 1.088 153 V CB -1.646 30.175 31.823 -0.004 0.000 1.242 153 V HN 0.680 8.787 8.190 0.009 0.088 0.497 154 N N 3.408 122.102 118.700 -0.011 0.000 2.434 154 N HA -0.137 4.600 4.740 -0.006 0.000 0.196 154 N C -0.667 174.834 175.510 -0.015 0.000 1.183 154 N CA 0.931 53.975 53.050 -0.010 0.000 0.849 154 N CB 0.292 38.774 38.487 -0.008 0.000 0.992 154 N HN -0.104 8.269 8.380 -0.012 0.000 0.460 155 S N -0.626 115.061 115.700 -0.021 0.000 2.671 155 S HA 0.012 4.466 4.470 -0.026 0.000 0.270 155 S C -1.927 172.653 174.600 -0.032 0.000 1.166 155 S CA -0.771 57.414 58.200 -0.025 0.000 0.868 155 S CB 1.775 64.963 63.200 -0.019 0.000 1.190 155 S HN -0.737 7.470 8.310 -0.022 0.090 0.494 156 D N 0.295 120.676 120.400 -0.030 0.000 2.449 156 D HA -0.207 4.409 4.640 -0.039 0.000 0.236 156 D C -0.712 175.576 176.300 -0.019 0.000 1.149 156 D CA 1.155 55.137 54.000 -0.030 0.000 0.878 156 D CB -0.235 40.547 40.800 -0.029 0.000 1.198 156 D HN 0.008 8.362 8.370 -0.027 0.000 0.446 157 A N 1.621 124.437 122.820 -0.007 0.000 3.068 157 A HA 0.351 4.679 4.320 0.012 0.000 0.269 157 A C -2.582 175.034 177.584 0.054 0.000 1.259 157 A CA -0.849 51.196 52.037 0.014 0.000 0.938 157 A CB 0.413 19.416 19.000 0.005 0.000 1.433 157 A HN 0.037 8.183 8.150 -0.007 0.000 0.664 158 P HA 0.015 4.560 4.420 0.209 0.000 0.274 158 P C -1.762 175.642 177.300 0.173 0.000 1.370 158 P CA 0.633 63.827 63.100 0.157 0.000 0.760 158 P CB -1.166 30.603 31.700 0.114 0.000 1.308 159 T N -2.334 112.285 114.554 0.108 0.000 4.054 159 T HA 0.052 4.453 4.350 0.086 0.000 0.353 159 T C -1.865 172.867 174.700 0.054 0.000 0.979 159 T CA -0.105 62.044 62.100 0.081 0.000 1.047 159 T CB 1.017 69.927 68.868 0.070 0.000 1.121 159 T HN -0.742 7.371 8.240 0.083 0.177 0.469 160 L N 6.126 127.380 121.223 0.052 0.000 3.606 160 L HA 0.259 4.617 4.340 0.030 0.000 0.336 160 L C 0.381 177.267 176.870 0.028 0.000 1.300 160 L CA 0.026 54.889 54.840 0.039 0.000 1.050 160 L CB 2.257 44.346 42.059 0.051 0.000 1.439 160 L HN 0.169 8.524 8.230 0.059 -0.090 0.621 161 G N 0.665 109.475 108.800 0.018 0.000 3.471 161 G HA2 -0.017 3.939 3.960 -0.006 0.000 0.254 161 G HA3 -0.017 3.934 3.960 -0.015 0.000 0.254 161 G C -0.990 173.907 174.900 -0.005 0.000 1.199 161 G CA 0.673 45.772 45.100 -0.003 0.000 1.683 161 G HN -0.324 8.096 8.290 0.022 -0.117 0.625 162 A N -0.711 122.110 122.820 0.002 0.000 2.683 162 A HA 0.245 4.563 4.320 -0.004 0.000 0.207 162 A C -1.507 176.079 177.584 0.002 0.000 0.945 162 A CA 0.682 52.718 52.037 -0.000 0.000 1.233 162 A CB 0.899 19.900 19.000 0.001 0.000 1.227 162 A HN 0.005 8.053 8.150 0.008 0.107 0.470 163 M N -1.189 118.413 119.600 0.004 0.000 1.603 163 M HA 0.096 4.577 4.480 0.002 0.000 0.182 163 M C -1.504 174.800 176.300 0.007 0.000 1.205 163 M CA 0.985 56.288 55.300 0.004 0.000 0.819 163 M CB 2.163 34.766 32.600 0.006 0.000 1.640 163 M HN -0.236 8.058 8.290 0.005 0.000 0.613 164 N N 2.638 121.346 118.700 0.013 0.000 2.400 164 N HA -0.164 4.587 4.740 0.018 0.000 0.278 164 N C -1.275 174.244 175.510 0.014 0.000 1.247 164 N CA -0.284 52.777 53.050 0.019 0.000 0.970 164 N CB -0.809 37.698 38.487 0.034 0.000 1.312 164 N HN -0.253 8.136 8.380 0.016 0.000 0.488 165 N N 2.985 121.693 118.700 0.013 0.000 2.411 165 N HA -0.159 4.583 4.740 0.005 0.000 0.259 165 N C -1.217 174.304 175.510 0.018 0.000 1.103 165 N CA 0.207 53.264 53.050 0.010 0.000 0.954 165 N CB 0.921 39.413 38.487 0.009 0.000 1.085 165 N HN -0.376 8.011 8.380 0.013 0.000 0.485 166 N N 1.920 120.627 118.700 0.012 0.000 2.527 166 N HA -0.426 4.429 4.740 0.007 -0.110 0.293 166 N C -1.175 174.355 175.510 0.034 0.000 1.283 166 N CA 1.170 54.230 53.050 0.016 0.000 0.702 166 N CB -0.582 37.916 38.487 0.017 0.000 0.937 166 N HN 0.347 8.800 8.380 0.003 -0.070 0.536 167 T N 4.432 119.004 114.554 0.030 0.000 2.848 167 T HA -0.040 4.500 4.350 0.086 -0.138 0.283 167 T C -0.090 174.647 174.700 0.062 0.000 0.919 167 T CA 1.681 63.815 62.100 0.056 0.000 1.071 167 T CB -0.223 68.663 68.868 0.030 0.000 0.912 167 T HN -0.354 8.047 8.240 0.012 -0.153 0.570 168 S N 6.136 121.892 115.700 0.093 0.000 2.388 168 S HA -0.080 4.424 4.470 0.056 0.000 0.223 168 S C -1.023 173.639 174.600 0.104 0.000 1.034 168 S CA 2.448 60.698 58.200 0.083 0.000 0.963 168 S CB 0.857 64.104 63.200 0.079 0.000 0.827 168 S HN -0.028 8.352 8.310 0.115 0.000 0.481 169 S N -2.426 113.370 115.700 0.160 0.000 2.588 169 S HA 0.325 4.931 4.470 0.107 -0.072 0.275 169 S C -2.314 172.388 174.600 0.170 0.000 1.130 169 S CA -0.683 57.588 58.200 0.117 0.000 0.855 169 S CB 3.484 66.727 63.200 0.072 0.000 1.116 169 S HN -0.771 7.674 8.310 0.225 0.000 0.472 170 I N -6.451 114.162 120.570 0.071 0.000 3.095 170 I HA 0.910 5.546 4.170 0.555 -0.133 0.310 170 I C -2.217 173.975 176.117 0.124 0.000 1.196 170 I CA -1.961 59.471 61.300 0.219 0.000 0.985 170 I CB 5.022 43.091 38.000 0.115 0.000 1.250 170 I HN 0.078 8.314 8.210 0.044 0.000 0.446 171 R N 2.000 122.689 120.500 0.316 0.000 2.631 171 R HA 0.465 5.063 4.340 0.137 -0.176 0.289 171 R C -1.466 174.969 176.300 0.226 0.000 1.303 171 R CA -1.009 55.223 56.100 0.219 0.000 0.989 171 R CB 3.314 33.773 30.300 0.266 0.000 1.208 171 R HN 0.520 9.060 8.270 0.450 0.000 0.461 172 I N 8.094 128.787 120.570 0.205 0.000 2.329 172 I HA 0.083 4.468 4.170 0.160 -0.118 0.295 172 I C -1.021 175.167 176.117 0.119 0.000 1.109 172 I CA 0.467 61.866 61.300 0.165 0.000 1.297 172 I CB -0.742 37.362 38.000 0.175 0.000 1.433 172 I HN -0.067 8.294 8.210 0.251 0.000 0.509 173 S N 0.000 115.759 115.700 0.099 0.000 2.498 173 S HA 0.000 4.507 4.470 0.062 0.000 0.327 173 S CA 0.000 58.241 58.200 0.068 0.000 1.107 173 S CB 0.000 63.240 63.200 0.067 0.000 0.593 173 S HN 0.000 8.374 8.310 0.107 0.000 0.517