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 3l7t_1_C DATA FIRST_RESID 2 DATA SEQUENCE KLKAVHHVAL IVSDYDKSYE FYVNQLGFEV IRENHRPKRH DYKLDLKCGD DATA SEQUENCE IELEIFGNKL TDSNYCAPPE RISWPREACG LRHLAFYVED VEASRQELIA DATA SEQUENCE LGIRVEEVRY DDYTGKKMAF FFDPDGLPLE LHE 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.594 176.600 -0.010 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 3 L N 2.354 123.570 121.223 -0.012 0.000 2.312 3 L HA 0.294 4.633 4.340 -0.002 0.000 0.287 3 L C 1.085 177.949 176.870 -0.010 0.000 1.091 3 L CA 0.404 55.237 54.840 -0.013 0.000 0.846 3 L CB 0.829 42.877 42.059 -0.018 0.000 1.219 3 L HN 0.250 8.480 8.230 -0.000 0.000 0.439 4 K N 2.325 122.723 120.400 -0.004 0.000 2.031 4 K HA 0.231 4.550 4.320 -0.002 0.000 0.205 4 K C 0.515 177.114 176.600 -0.002 0.000 1.049 4 K CA 1.209 57.495 56.287 -0.001 0.000 0.939 4 K CB 0.170 32.673 32.500 0.006 0.000 0.717 4 K HN 0.665 8.915 8.250 -0.000 0.000 0.438 5 A N -0.177 122.645 122.820 0.003 0.000 2.601 5 A HA 0.454 4.773 4.320 -0.002 0.000 0.291 5 A C -1.309 176.281 177.584 0.009 0.000 1.075 5 A CA -0.820 51.219 52.037 0.003 0.000 0.671 5 A CB 1.191 20.198 19.000 0.011 0.000 1.277 5 A HN -0.113 8.037 8.150 -0.000 0.000 0.417 6 V N 2.474 122.388 119.914 0.001 0.000 2.583 6 V HA 0.160 4.279 4.120 -0.002 0.000 0.287 6 V C 1.485 177.601 176.094 0.037 0.000 1.051 6 V CA 0.122 62.423 62.300 0.002 0.000 1.010 6 V CB 1.044 32.855 31.823 -0.020 0.000 0.988 6 V HN 1.060 9.250 8.190 -0.000 0.000 0.478 7 H N 4.890 123.936 119.070 -0.041 0.000 2.370 7 H HA 0.125 4.680 4.556 -0.002 0.000 0.304 7 H C 0.474 175.858 175.328 0.093 0.000 1.055 7 H CA 1.436 57.497 56.048 0.021 0.000 1.373 7 H CB 0.596 30.382 29.762 0.039 0.000 1.423 7 H HN 0.862 9.142 8.280 -0.000 0.000 0.533 8 H N -2.208 116.928 119.070 0.110 0.000 2.981 8 H HA 0.439 4.994 4.556 -0.002 0.000 0.327 8 H C -1.800 173.561 175.328 0.055 0.000 1.342 8 H CA -0.812 55.262 56.048 0.043 0.000 1.123 8 H CB 1.180 31.000 29.762 0.097 0.000 1.851 8 H HN -0.041 8.239 8.280 -0.000 0.000 0.531 9 V N 0.810 120.829 119.914 0.174 0.000 2.588 9 V HA 0.658 4.777 4.120 -0.002 0.000 0.304 9 V C 0.132 176.350 176.094 0.207 0.000 1.042 9 V CA -0.415 61.950 62.300 0.110 0.000 0.877 9 V CB 1.060 32.904 31.823 0.034 0.000 0.996 9 V HN 1.041 9.231 8.190 -0.000 0.000 0.425 10 A N 5.293 128.257 122.820 0.240 0.000 2.325 10 A HA 1.038 5.357 4.320 -0.002 0.000 0.333 10 A C -0.817 176.887 177.584 0.201 0.000 1.155 10 A CA -0.499 51.719 52.037 0.301 0.000 0.814 10 A CB 1.372 20.632 19.000 0.432 0.000 1.206 10 A HN 1.230 9.380 8.150 -0.000 0.000 0.482 11 L N -0.606 120.750 121.223 0.223 0.000 2.415 11 L HA 0.860 5.198 4.340 -0.002 0.000 0.256 11 L C -1.038 175.981 176.870 0.249 0.000 1.010 11 L CA -0.622 54.323 54.840 0.175 0.000 0.826 11 L CB 1.548 43.668 42.059 0.101 0.000 1.405 11 L HN 0.522 8.752 8.230 -0.000 0.000 0.410 12 I N 1.953 122.642 120.570 0.198 0.000 2.441 12 I HA 0.736 4.905 4.170 -0.002 0.000 0.295 12 I C -0.316 175.922 176.117 0.202 0.000 0.994 12 I CA -1.067 60.365 61.300 0.221 0.000 1.144 12 I CB 2.116 40.206 38.000 0.150 0.000 1.314 12 I HN 0.677 8.887 8.210 -0.000 0.000 0.445 13 V N 1.590 121.646 119.914 0.237 0.000 3.001 13 V HA 0.546 4.665 4.120 -0.002 0.000 0.314 13 V C 0.536 176.770 176.094 0.234 0.000 1.099 13 V CA -0.181 62.253 62.300 0.224 0.000 0.989 13 V CB 1.679 33.648 31.823 0.244 0.000 1.040 13 V HN 0.847 9.037 8.190 -0.000 0.000 0.434 14 S N -0.036 115.790 115.700 0.211 0.000 2.404 14 S HA 0.053 4.522 4.470 -0.002 0.000 0.223 14 S C 0.636 175.434 174.600 0.331 0.000 1.040 14 S CA 1.043 59.392 58.200 0.249 0.000 0.957 14 S CB -0.182 63.138 63.200 0.199 0.000 0.826 14 S HN 0.935 9.245 8.310 -0.000 0.000 0.491 15 D N 0.066 120.609 120.400 0.239 0.000 2.461 15 D HA 0.253 4.892 4.640 -0.002 0.000 0.240 15 D C 0.108 176.532 176.300 0.206 0.000 1.094 15 D CA -0.808 53.307 54.000 0.193 0.000 0.868 15 D CB 0.816 41.675 40.800 0.097 0.000 1.062 15 D HN 0.229 8.599 8.370 -0.000 0.000 0.530 16 Y N 4.046 124.423 120.300 0.130 0.000 2.145 16 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 16 Y C 1.489 177.448 175.900 0.099 0.000 1.145 16 Y CA 1.739 59.911 58.100 0.120 0.000 1.148 16 Y CB 0.296 38.791 38.460 0.059 0.000 0.981 16 Y HN 0.349 8.629 8.280 -0.000 0.000 0.507 17 D N 0.289 120.741 120.400 0.086 0.000 2.104 17 D HA -0.191 4.448 4.640 -0.002 0.000 0.194 17 D C 2.003 178.316 176.300 0.022 0.000 0.994 17 D CA 1.710 55.702 54.000 -0.014 0.000 0.830 17 D CB -0.207 40.584 40.800 -0.013 0.000 0.959 17 D HN 0.423 8.793 8.370 -0.000 0.000 0.452 18 K N 0.436 120.866 120.400 0.049 0.000 2.097 18 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 18 K C 2.297 178.971 176.600 0.123 0.000 1.049 18 K CA 0.894 57.226 56.287 0.076 0.000 0.933 18 K CB 0.046 32.581 32.500 0.058 0.000 0.717 18 K HN -0.055 8.195 8.250 -0.000 0.000 0.442 19 S N 0.055 115.828 115.700 0.123 0.000 2.414 19 S HA -0.096 4.373 4.470 -0.002 0.000 0.227 19 S C 1.564 176.331 174.600 0.278 0.000 1.022 19 S CA 0.446 58.782 58.200 0.228 0.000 0.958 19 S CB -0.242 63.111 63.200 0.255 0.000 0.797 19 S HN 0.338 8.648 8.310 -0.000 0.000 0.493 20 Y N 2.883 123.128 120.300 -0.091 0.000 2.097 20 Y HA -0.231 4.318 4.550 -0.002 0.000 0.282 20 Y C 2.376 178.301 175.900 0.043 0.000 1.152 20 Y CA 1.765 59.803 58.100 -0.103 0.000 1.136 20 Y CB -0.128 38.163 38.460 -0.280 0.000 0.975 20 Y HN 0.109 8.389 8.280 -0.000 0.000 0.498 21 E N 0.068 120.464 120.200 0.327 0.000 2.049 21 E HA -0.283 4.066 4.350 -0.002 0.000 0.198 21 E C 2.035 178.718 176.600 0.139 0.000 1.007 21 E CA 1.707 58.238 56.400 0.218 0.000 0.809 21 E CB -1.055 28.740 29.700 0.159 0.000 0.749 21 E HN 0.576 8.936 8.360 -0.000 0.000 0.450 22 F N 0.530 120.479 119.950 -0.002 0.000 2.026 22 F HA -0.273 4.253 4.527 -0.001 0.000 0.296 22 F C 2.312 178.024 175.800 -0.146 0.000 1.133 22 F CA 1.639 59.573 58.000 -0.111 0.000 1.188 22 F CB -0.586 38.295 39.000 -0.198 0.000 0.968 22 F HN -0.017 8.283 8.300 -0.000 0.000 0.476 23 Y N -0.641 119.757 120.300 0.164 0.000 2.263 23 Y HA -0.123 4.426 4.550 -0.002 0.000 0.292 23 Y C 2.315 178.199 175.900 -0.026 0.000 1.130 23 Y CA 1.523 59.694 58.100 0.118 0.000 1.179 23 Y CB -0.810 37.785 38.460 0.225 0.000 0.998 23 Y HN -0.065 8.215 8.280 -0.000 0.000 0.532 24 V N -0.229 119.653 119.914 -0.053 0.000 2.326 24 V HA -0.160 3.959 4.120 -0.002 0.000 0.238 24 V C 1.749 177.753 176.094 -0.149 0.000 1.038 24 V CA 1.648 63.825 62.300 -0.204 0.000 1.032 24 V CB -0.480 30.935 31.823 -0.681 0.000 0.675 24 V HN 0.314 8.504 8.190 -0.000 0.000 0.467 25 N N -0.216 118.427 118.700 -0.096 0.000 2.300 25 N HA -0.072 4.667 4.740 -0.002 0.000 0.179 25 N C 1.853 177.286 175.510 -0.129 0.000 1.016 25 N CA 0.991 54.006 53.050 -0.058 0.000 0.876 25 N CB -0.037 38.469 38.487 0.032 0.000 0.979 25 N HN 0.579 8.959 8.380 -0.000 0.000 0.432 26 Q N 0.083 119.766 119.800 -0.196 0.000 2.159 26 Q HA 0.195 4.534 4.340 -0.002 0.000 0.194 26 Q C 1.968 177.723 176.000 -0.408 0.000 0.968 26 Q CA 0.490 56.121 55.803 -0.286 0.000 0.837 26 Q CB 0.063 28.608 28.738 -0.323 0.000 0.920 26 Q HN 0.247 8.517 8.270 -0.000 0.000 0.485 27 L N -0.172 120.725 121.223 -0.544 0.000 2.376 27 L HA 0.077 4.416 4.340 -0.002 0.000 0.219 27 L C 1.121 177.583 176.870 -0.679 0.000 1.133 27 L CA 0.745 55.184 54.840 -0.667 0.000 0.816 27 L CB -0.331 41.266 42.059 -0.771 0.000 0.933 27 L HN 0.545 8.775 8.230 -0.000 0.000 0.449 28 G N -0.244 108.281 108.800 -0.458 0.000 2.137 28 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.237 28 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.237 28 G C 0.008 174.723 174.900 -0.308 0.000 1.002 28 G CA -0.490 44.405 45.100 -0.341 0.000 0.702 28 G HN 0.108 8.398 8.290 -0.000 0.000 0.515 29 F N 1.205 121.073 119.950 -0.136 0.000 2.484 29 F HA 0.397 4.923 4.527 -0.002 0.000 0.360 29 F C 1.091 176.831 175.800 -0.100 0.000 1.101 29 F CA -0.482 57.456 58.000 -0.104 0.000 1.251 29 F CB 0.767 39.722 39.000 -0.074 0.000 1.132 29 F HN 0.249 8.549 8.300 -0.000 0.000 0.570 30 E N 2.141 122.422 120.200 0.135 0.000 2.338 30 E HA 0.249 4.598 4.350 -0.002 0.000 0.272 30 E C -1.088 175.533 176.600 0.035 0.000 1.029 30 E CA -0.494 55.939 56.400 0.055 0.000 0.872 30 E CB 0.908 30.637 29.700 0.048 0.000 1.015 30 E HN 0.377 8.737 8.360 -0.000 0.000 0.417 31 V N 7.065 126.988 119.914 0.015 0.000 2.427 31 V HA 0.033 4.152 4.120 -0.002 0.000 0.268 31 V C 1.214 177.323 176.094 0.025 0.000 1.046 31 V CA 0.175 62.484 62.300 0.015 0.000 0.970 31 V CB 0.749 32.602 31.823 0.050 0.000 1.001 31 V HN 0.737 8.927 8.190 -0.000 0.000 0.476 32 I N 4.509 125.086 120.570 0.010 0.000 2.296 32 I HA 0.095 4.264 4.170 -0.002 0.000 0.242 32 I C 1.123 177.253 176.117 0.022 0.000 1.087 32 I CA 0.918 62.225 61.300 0.011 0.000 1.393 32 I CB 0.015 38.009 38.000 -0.009 0.000 1.093 32 I HN 0.697 8.907 8.210 -0.000 0.000 0.421 33 R N 0.892 121.406 120.500 0.023 0.000 2.734 33 R HA 0.636 4.975 4.340 -0.002 0.000 0.271 33 R C -1.224 175.116 176.300 0.065 0.000 1.021 33 R CA -0.800 55.325 56.100 0.041 0.000 0.893 33 R CB 1.935 32.250 30.300 0.025 0.000 1.244 33 R HN -0.085 8.185 8.270 -0.000 0.000 0.464 34 E N 1.453 121.711 120.200 0.098 0.000 2.278 34 E HA 0.349 4.698 4.350 -0.002 0.000 0.272 34 E C -1.496 175.187 176.600 0.139 0.000 0.890 34 E CA -0.769 55.722 56.400 0.152 0.000 0.770 34 E CB 1.819 31.659 29.700 0.234 0.000 1.212 34 E HN 0.607 8.967 8.360 -0.000 0.000 0.415 35 N N 2.408 121.188 118.700 0.133 0.000 2.310 35 N HA 0.148 4.887 4.740 -0.002 0.000 0.292 35 N C -1.434 174.137 175.510 0.101 0.000 1.049 35 N CA -0.567 52.543 53.050 0.100 0.000 0.849 35 N CB 1.767 40.274 38.487 0.033 0.000 1.532 35 N HN 0.566 8.946 8.380 -0.000 0.000 0.479 36 H N 1.883 120.901 119.070 -0.086 0.000 2.683 36 H HA 0.220 4.775 4.556 -0.002 0.000 0.339 36 H C -0.245 174.913 175.328 -0.284 0.000 1.081 36 H CA -0.014 55.778 56.048 -0.426 0.000 1.432 36 H CB 0.948 30.473 29.762 -0.395 0.000 1.462 36 H HN 0.302 8.582 8.280 -0.000 0.000 0.557 37 R N 6.290 126.446 120.500 -0.573 0.000 2.664 37 R HA 0.149 4.488 4.340 -0.002 0.000 0.281 37 R C -2.029 173.886 176.300 -0.641 0.000 1.383 37 R CA -1.709 54.131 56.100 -0.434 0.000 1.563 37 R CB 1.060 31.243 30.300 -0.194 0.000 1.131 37 R HN 0.620 8.890 8.270 -0.000 0.000 0.599 38 P HA -0.189 4.231 4.420 -0.000 0.000 0.218 38 P C 0.531 177.613 177.300 -0.363 0.000 1.146 38 P CA 1.313 63.979 63.100 -0.722 0.000 0.813 38 P CB 0.377 31.838 31.700 -0.398 0.000 0.778 39 K N -0.824 119.372 120.400 -0.340 0.000 2.361 39 K HA 0.094 4.413 4.320 -0.002 0.000 0.196 39 K C 1.890 178.221 176.600 -0.447 0.000 1.039 39 K CA 0.220 56.296 56.287 -0.352 0.000 1.001 39 K CB 0.193 32.563 32.500 -0.218 0.000 0.795 39 K HN 0.018 8.268 8.250 -0.000 0.000 0.495 40 R N 0.212 120.507 120.500 -0.341 0.000 2.317 40 R HA 0.070 4.409 4.340 -0.002 0.000 0.208 40 R C -0.511 175.687 176.300 -0.169 0.000 0.914 40 R CA 0.134 56.088 56.100 -0.243 0.000 1.060 40 R CB -0.335 29.897 30.300 -0.114 0.000 1.015 40 R HN 0.387 8.657 8.270 -0.000 0.000 0.498 41 H N 1.565 120.587 119.070 -0.079 0.000 2.557 41 H HA -0.204 4.351 4.556 -0.002 0.000 0.319 41 H C -0.235 175.120 175.328 0.044 0.000 1.102 41 H CA 0.893 56.937 56.048 -0.006 0.000 1.126 41 H CB -1.130 28.651 29.762 0.032 0.000 1.498 41 H HN 0.508 8.788 8.280 -0.000 0.000 0.411 42 D N -1.471 118.960 120.400 0.052 0.000 2.768 42 D HA 0.381 5.020 4.640 -0.002 0.000 0.327 42 D C -0.932 175.321 176.300 -0.079 0.000 1.302 42 D CA -0.849 53.227 54.000 0.126 0.000 0.897 42 D CB 0.773 41.698 40.800 0.208 0.000 1.420 42 D HN 0.091 8.461 8.370 -0.000 0.000 0.494 43 Y N -0.834 119.471 120.300 0.008 0.000 2.499 43 Y HA 0.500 5.049 4.550 -0.002 0.000 0.347 43 Y C 0.125 175.970 175.900 -0.092 0.000 0.987 43 Y CA -0.915 57.093 58.100 -0.152 0.000 1.044 43 Y CB 2.587 40.570 38.460 -0.794 0.000 1.245 43 Y HN 0.261 8.541 8.280 -0.000 0.000 0.461 44 K N 3.250 123.664 120.400 0.023 0.000 2.394 44 K HA 0.553 4.872 4.320 -0.002 0.000 0.260 44 K C -2.022 174.548 176.600 -0.049 0.000 0.967 44 K CA -0.810 55.339 56.287 -0.229 0.000 0.855 44 K CB 1.058 33.366 32.500 -0.320 0.000 1.101 44 K HN 0.608 8.858 8.250 -0.000 0.000 0.433 45 L N 4.591 125.797 121.223 -0.028 0.000 2.298 45 L HA 0.430 4.769 4.340 -0.002 0.000 0.284 45 L C -1.448 175.368 176.870 -0.090 0.000 1.013 45 L CA -0.132 54.747 54.840 0.066 0.000 0.824 45 L CB 1.333 43.512 42.059 0.201 0.000 1.221 45 L HN 0.564 8.794 8.230 -0.000 0.000 0.418 46 D N 6.650 127.007 120.400 -0.073 0.000 2.280 46 D HA 0.440 5.079 4.640 -0.002 0.000 0.236 46 D C -0.519 175.729 176.300 -0.087 0.000 1.082 46 D CA 0.070 54.005 54.000 -0.108 0.000 0.834 46 D CB 1.835 42.579 40.800 -0.094 0.000 1.100 46 D HN 0.444 8.814 8.370 -0.000 0.000 0.486 47 L N 1.209 122.354 121.223 -0.131 0.000 2.334 47 L HA 0.435 4.774 4.340 -0.002 0.000 0.273 47 L C 0.432 177.228 176.870 -0.123 0.000 1.013 47 L CA -1.040 53.726 54.840 -0.124 0.000 0.816 47 L CB 1.959 43.891 42.059 -0.212 0.000 1.278 47 L HN 0.058 8.288 8.230 -0.000 0.000 0.431 48 K N 1.432 121.805 120.400 -0.045 0.000 2.227 48 K HA 0.359 4.678 4.320 -0.002 0.000 0.280 48 K C -1.178 175.437 176.600 0.025 0.000 1.041 48 K CA -0.353 55.925 56.287 -0.015 0.000 0.905 48 K CB 1.134 33.650 32.500 0.026 0.000 1.068 48 K HN 0.637 8.887 8.250 -0.000 0.000 0.470 49 C N 5.588 124.887 119.300 -0.003 0.000 2.653 49 C HA 0.646 5.105 4.460 -0.002 0.000 0.291 49 C C 0.787 175.843 174.990 0.109 0.000 1.064 49 C CA 0.635 59.712 59.018 0.098 0.000 1.469 49 C CB -1.142 26.610 27.740 0.019 0.000 1.861 49 C HN 1.179 9.409 8.230 -0.000 0.000 0.434 50 G N 5.849 114.721 108.800 0.119 0.000 2.611 50 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.301 50 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.301 50 G C 0.306 175.230 174.900 0.040 0.000 1.233 50 G CA 0.897 46.047 45.100 0.083 0.000 0.993 50 G HN 0.624 8.914 8.290 -0.000 0.000 0.553 51 D N 0.905 121.319 120.400 0.024 0.000 2.319 51 D HA 0.308 4.947 4.640 -0.002 0.000 0.230 51 D C 1.131 177.409 176.300 -0.036 0.000 1.094 51 D CA 0.866 54.863 54.000 -0.005 0.000 0.856 51 D CB -0.104 40.694 40.800 -0.003 0.000 0.915 51 D HN 0.745 9.115 8.370 -0.000 0.000 0.517 52 I N -2.790 117.763 120.570 -0.028 0.000 2.910 52 I HA 0.496 4.665 4.170 -0.002 0.000 0.310 52 I C -0.519 175.554 176.117 -0.072 0.000 1.043 52 I CA -0.913 60.349 61.300 -0.063 0.000 1.053 52 I CB 2.384 40.369 38.000 -0.026 0.000 1.242 52 I HN -0.354 7.856 8.210 -0.000 0.000 0.452 53 E N 3.809 123.957 120.200 -0.086 0.000 2.214 53 E HA 0.549 4.898 4.350 -0.002 0.000 0.274 53 E C -1.353 175.220 176.600 -0.047 0.000 0.977 53 E CA -0.861 55.490 56.400 -0.081 0.000 0.827 53 E CB 2.386 32.025 29.700 -0.101 0.000 1.130 53 E HN 0.485 8.845 8.360 -0.000 0.000 0.394 54 L N 2.327 123.471 121.223 -0.132 0.000 2.287 54 L HA 0.335 4.674 4.340 -0.002 0.000 0.287 54 L C -0.077 176.704 176.870 -0.149 0.000 1.022 54 L CA -0.398 54.356 54.840 -0.144 0.000 0.814 54 L CB 0.969 42.841 42.059 -0.312 0.000 1.217 54 L HN 0.406 8.636 8.230 -0.000 0.000 0.420 55 E N 4.684 124.839 120.200 -0.075 0.000 2.081 55 E HA 0.390 4.739 4.350 -0.002 0.000 0.276 55 E C -0.834 175.677 176.600 -0.148 0.000 0.950 55 E CA -0.664 55.642 56.400 -0.158 0.000 0.776 55 E CB 1.886 31.536 29.700 -0.083 0.000 1.094 55 E HN 0.326 8.686 8.360 -0.000 0.000 0.402 56 I N 3.823 124.251 120.570 -0.237 0.000 2.321 56 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 56 I C -0.293 175.759 176.117 -0.107 0.000 0.998 56 I CA -0.554 60.684 61.300 -0.104 0.000 1.227 56 I CB -0.108 37.823 38.000 -0.115 0.000 1.368 56 I HN 0.398 8.608 8.210 -0.000 0.000 0.466 57 F N 3.672 123.724 119.950 0.169 0.000 2.458 57 F HA 0.785 5.312 4.527 -0.001 0.000 0.336 57 F C 0.762 176.727 175.800 0.274 0.000 1.114 57 F CA -0.320 57.806 58.000 0.211 0.000 0.987 57 F CB 2.322 41.399 39.000 0.129 0.000 1.130 57 F HN 0.581 8.881 8.300 -0.000 0.000 0.458 58 G N 1.879 110.987 108.800 0.513 0.000 2.523 58 G HA2 0.326 4.285 3.960 -0.002 0.000 0.291 58 G HA3 0.326 4.285 3.960 -0.002 0.000 0.291 58 G C -2.350 172.817 174.900 0.444 0.000 1.450 58 G CA -0.787 44.598 45.100 0.474 0.000 0.790 58 G HN 0.461 8.751 8.290 -0.000 0.000 0.496 59 N N -0.504 118.458 118.700 0.436 0.000 2.432 59 N HA 0.521 5.260 4.740 -0.002 0.000 0.292 59 N C -0.549 175.230 175.510 0.449 0.000 1.193 59 N CA -0.582 52.749 53.050 0.468 0.000 0.878 59 N CB 1.678 40.425 38.487 0.434 0.000 1.252 59 N HN 0.442 8.822 8.380 -0.000 0.000 0.520 60 K N 1.599 122.177 120.400 0.297 0.000 2.143 60 K HA 0.256 4.575 4.320 -0.002 0.000 0.272 60 K C 0.771 177.350 176.600 -0.034 0.000 1.001 60 K CA -0.615 55.730 56.287 0.097 0.000 0.915 60 K CB 1.276 33.748 32.500 -0.047 0.000 1.047 60 K HN 0.317 8.567 8.250 -0.000 0.000 0.458 61 L N 2.045 123.080 121.223 -0.314 0.000 2.187 61 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 61 L C 2.222 178.910 176.870 -0.303 0.000 1.100 61 L CA 1.828 56.257 54.840 -0.686 0.000 0.765 61 L CB -0.871 40.897 42.059 -0.485 0.000 0.904 61 L HN 0.856 9.086 8.230 -0.000 0.000 0.437 62 T N -4.448 110.027 114.554 -0.133 0.000 3.118 62 T HA -0.041 4.308 4.350 -0.002 0.000 0.260 62 T C 0.754 175.459 174.700 0.009 0.000 1.139 62 T CA -0.156 61.912 62.100 -0.054 0.000 1.085 62 T CB -0.559 68.284 68.868 -0.042 0.000 0.934 62 T HN 0.234 8.474 8.240 -0.000 0.000 0.518 63 D N 0.993 121.431 120.400 0.064 0.000 2.400 63 D HA 0.148 4.787 4.640 -0.002 0.000 0.238 63 D C 1.414 177.767 176.300 0.088 0.000 1.157 63 D CA 0.325 54.397 54.000 0.120 0.000 0.889 63 D CB 0.974 41.908 40.800 0.223 0.000 1.199 63 D HN 0.031 8.401 8.370 -0.000 0.000 0.436 64 S N 1.601 117.332 115.700 0.052 0.000 2.368 64 S HA -0.173 4.296 4.470 -0.002 0.000 0.225 64 S C 0.601 175.188 174.600 -0.021 0.000 1.030 64 S CA 1.215 59.422 58.200 0.012 0.000 0.999 64 S CB -0.271 62.927 63.200 -0.003 0.000 0.844 64 S HN 0.574 8.884 8.310 -0.000 0.000 0.459 65 N N 0.402 119.046 118.700 -0.094 0.000 2.699 65 N HA 0.236 4.975 4.740 -0.002 0.000 0.317 65 N C -1.210 174.269 175.510 -0.051 0.000 1.661 65 N CA -0.326 52.619 53.050 -0.174 0.000 0.979 65 N CB 0.420 38.559 38.487 -0.578 0.000 1.329 65 N HN 0.384 8.764 8.380 -0.000 0.000 0.497 66 Y N 0.707 120.988 120.300 -0.033 0.000 2.465 66 Y HA 0.281 4.830 4.550 -0.002 0.000 0.331 66 Y C -0.463 175.452 175.900 0.025 0.000 1.102 66 Y CA -0.679 57.435 58.100 0.023 0.000 1.358 66 Y CB 0.426 38.910 38.460 0.040 0.000 1.213 66 Y HN 0.227 8.507 8.280 -0.000 0.000 0.525 67 C N 6.833 125.702 119.300 -0.718 0.000 2.478 67 C HA 0.673 5.132 4.460 -0.002 0.000 0.334 67 C C 0.171 174.728 174.990 -0.722 0.000 1.106 67 C CA -1.253 57.453 59.018 -0.520 0.000 1.363 67 C CB -0.439 27.170 27.740 -0.218 0.000 1.941 67 C HN 1.085 9.315 8.230 -0.000 0.000 0.436 68 A N 5.216 127.658 122.820 -0.631 0.000 2.565 68 A HA 0.465 4.784 4.320 -0.002 0.000 0.237 68 A C -1.879 175.633 177.584 -0.119 0.000 1.053 68 A CA -0.094 51.780 52.037 -0.272 0.000 0.755 68 A CB -0.300 18.731 19.000 0.051 0.000 0.980 68 A HN 0.697 8.847 8.150 -0.000 0.000 0.506 69 P HA 0.389 4.809 4.420 -0.000 0.000 0.274 69 P C -2.447 174.864 177.300 0.019 0.000 1.246 69 P CA -1.134 61.966 63.100 -0.000 0.000 0.795 69 P CB -0.570 31.156 31.700 0.043 0.000 1.006 70 P HA 0.104 4.524 4.420 -0.000 0.000 0.268 70 P C -0.272 177.052 177.300 0.040 0.000 1.208 70 P CA 0.118 63.233 63.100 0.025 0.000 0.777 70 P CB 0.334 32.045 31.700 0.018 0.000 0.875 71 E N 0.912 121.137 120.200 0.041 0.000 2.383 71 E HA 0.068 4.416 4.350 -0.002 0.000 0.264 71 E C 0.440 177.070 176.600 0.050 0.000 1.050 71 E CA -0.454 55.975 56.400 0.049 0.000 0.896 71 E CB 0.582 30.309 29.700 0.044 0.000 0.982 71 E HN 0.297 8.657 8.360 -0.000 0.000 0.424 72 R N 2.684 123.220 120.500 0.059 0.000 2.585 72 R HA 0.015 4.354 4.340 -0.002 0.000 0.275 72 R C -0.390 175.946 176.300 0.061 0.000 1.018 72 R CA -0.060 56.078 56.100 0.064 0.000 1.072 72 R CB 0.228 30.576 30.300 0.080 0.000 0.953 72 R HN 0.450 8.720 8.270 -0.000 0.000 0.419 73 I N 4.133 124.738 120.570 0.057 0.000 2.396 73 I HA -0.007 4.162 4.170 -0.002 0.000 0.289 73 I C 0.686 176.851 176.117 0.080 0.000 1.056 73 I CA 0.248 61.583 61.300 0.058 0.000 1.365 73 I CB 1.657 39.679 38.000 0.036 0.000 1.407 73 I HN 0.755 8.965 8.210 -0.000 0.000 0.509 74 S N 5.434 121.199 115.700 0.108 0.000 2.599 74 S HA 0.140 4.609 4.470 -0.002 0.000 0.236 74 S C -0.204 174.549 174.600 0.254 0.000 1.077 74 S CA -0.096 58.194 58.200 0.151 0.000 0.906 74 S CB 0.589 63.862 63.200 0.121 0.000 0.804 74 S HN 0.708 9.018 8.310 -0.000 0.000 0.497 75 W N 3.077 124.373 121.300 -0.006 0.000 3.138 75 W HA 0.341 5.001 4.660 0.000 0.000 0.331 75 W C -2.463 174.053 176.519 -0.005 0.000 1.166 75 W CA -1.432 55.908 57.345 -0.008 0.000 1.212 75 W CB 1.525 30.975 29.460 -0.017 0.000 1.399 75 W HN 0.010 8.190 8.180 -0.000 0.000 0.514 76 P HA 0.045 4.465 4.420 -0.000 0.000 0.222 76 P C -0.156 176.765 177.300 -0.631 0.000 1.153 76 P CA 1.011 63.213 63.100 -1.497 0.000 0.798 76 P CB 0.713 31.697 31.700 -1.193 0.000 0.796 77 R N 0.397 120.731 120.500 -0.276 0.000 2.575 77 R HA 0.323 4.662 4.340 -0.002 0.000 0.293 77 R C -0.380 175.904 176.300 -0.026 0.000 0.983 77 R CA -0.635 55.394 56.100 -0.118 0.000 0.887 77 R CB 2.030 32.252 30.300 -0.129 0.000 1.184 77 R HN 0.083 8.353 8.270 -0.000 0.000 0.445 78 E N 1.308 121.523 120.200 0.026 0.000 2.415 78 E HA 0.162 4.511 4.350 -0.002 0.000 0.262 78 E C -0.005 176.604 176.600 0.015 0.000 1.038 78 E CA -0.091 56.333 56.400 0.040 0.000 0.921 78 E CB 0.725 30.465 29.700 0.066 0.000 0.950 78 E HN 0.547 8.907 8.360 -0.000 0.000 0.438 79 A N 1.910 124.740 122.820 0.017 0.000 2.272 79 A HA 0.186 4.505 4.320 -0.002 0.000 0.275 79 A C -0.118 177.468 177.584 0.003 0.000 1.096 79 A CA -0.722 51.317 52.037 0.004 0.000 0.822 79 A CB 0.502 19.505 19.000 0.005 0.000 1.088 79 A HN 0.789 8.939 8.150 -0.000 0.000 0.495 80 C N 0.192 119.489 119.300 -0.005 0.000 2.634 80 C HA 0.549 5.008 4.460 -0.002 0.000 0.417 80 C C 1.266 176.253 174.990 -0.007 0.000 1.334 80 C CA 1.128 60.141 59.018 -0.008 0.000 1.829 80 C CB -1.067 26.666 27.740 -0.012 0.000 2.665 80 C HN 1.709 9.939 8.230 -0.000 0.000 0.614 81 G N 2.269 111.062 108.800 -0.011 0.000 2.318 81 G HA2 0.023 3.982 3.960 -0.002 0.000 0.367 81 G HA3 0.023 3.982 3.960 -0.002 0.000 0.367 81 G C -1.118 173.771 174.900 -0.018 0.000 1.260 81 G CA -1.021 44.072 45.100 -0.013 0.000 1.055 81 G HN 0.725 9.015 8.290 -0.000 0.000 0.484 82 L N 0.893 122.107 121.223 -0.014 0.000 2.416 82 L HA 0.479 4.818 4.340 -0.002 0.000 0.272 82 L C 1.874 178.739 176.870 -0.009 0.000 1.161 82 L CA -0.016 54.810 54.840 -0.024 0.000 0.845 82 L CB 1.154 43.205 42.059 -0.013 0.000 1.119 82 L HN 0.788 9.018 8.230 -0.000 0.000 0.464 83 R N 1.886 122.361 120.500 -0.042 0.000 2.125 83 R HA 0.190 4.529 4.340 -0.002 0.000 0.195 83 R C 0.121 176.474 176.300 0.088 0.000 1.138 83 R CA 0.016 56.116 56.100 -0.000 0.000 1.123 83 R CB 0.547 30.813 30.300 -0.058 0.000 1.049 83 R HN 0.861 9.131 8.270 -0.000 0.000 0.503 84 H N -1.250 117.850 119.070 0.050 0.000 2.960 84 H HA 0.420 4.975 4.556 -0.002 0.000 0.323 84 H C -1.990 173.322 175.328 -0.027 0.000 1.326 84 H CA -1.007 55.071 56.048 0.048 0.000 1.124 84 H CB 1.334 31.179 29.762 0.139 0.000 1.853 84 H HN 0.086 8.366 8.280 -0.000 0.000 0.536 85 L N 1.490 122.809 121.223 0.160 0.000 2.410 85 L HA 0.755 5.094 4.340 -0.002 0.000 0.270 85 L C -1.260 175.417 176.870 -0.322 0.000 0.983 85 L CA -0.288 54.479 54.840 -0.123 0.000 0.822 85 L CB 1.572 43.514 42.059 -0.196 0.000 1.285 85 L HN 0.942 9.172 8.230 -0.000 0.000 0.409 86 A N 4.118 126.715 122.820 -0.372 0.000 2.350 86 A HA 0.844 5.163 4.320 -0.002 0.000 0.324 86 A C -1.459 175.853 177.584 -0.453 0.000 1.118 86 A CA -0.362 51.459 52.037 -0.361 0.000 0.783 86 A CB 0.651 19.557 19.000 -0.156 0.000 1.236 86 A HN 0.522 8.672 8.150 -0.000 0.000 0.457 87 F N 0.474 120.497 119.950 0.122 0.000 2.480 87 F HA 0.413 4.939 4.527 -0.002 0.000 0.329 87 F C -0.098 175.805 175.800 0.173 0.000 1.091 87 F CA -0.605 57.498 58.000 0.171 0.000 0.972 87 F CB 1.209 40.341 39.000 0.221 0.000 1.150 87 F HN 0.599 8.899 8.300 -0.000 0.000 0.467 88 Y N 3.798 124.245 120.300 0.244 0.000 2.496 88 Y HA 0.455 5.003 4.550 -0.002 0.000 0.334 88 Y C -0.269 175.721 175.900 0.150 0.000 1.080 88 Y CA -0.764 57.436 58.100 0.166 0.000 1.355 88 Y CB 0.249 38.778 38.460 0.115 0.000 1.193 88 Y HN 0.397 8.677 8.280 -0.000 0.000 0.523 89 V N 2.857 122.463 119.914 -0.514 0.000 3.001 89 V HA 0.471 4.590 4.120 -0.002 0.000 0.314 89 V C 0.568 176.247 176.094 -0.693 0.000 1.099 89 V CA -0.909 61.114 62.300 -0.462 0.000 0.989 89 V CB 2.129 33.823 31.823 -0.215 0.000 1.040 89 V HN 0.797 8.987 8.190 -0.000 0.000 0.434 90 E N 0.516 120.474 120.200 -0.403 0.000 2.072 90 E HA -0.070 4.279 4.350 -0.002 0.000 0.191 90 E C -0.045 176.445 176.600 -0.183 0.000 0.985 90 E CA 1.561 57.809 56.400 -0.254 0.000 0.801 90 E CB 0.240 29.872 29.700 -0.113 0.000 0.750 90 E HN 0.832 9.192 8.360 -0.000 0.000 0.452 91 D N -0.142 120.159 120.400 -0.165 0.000 2.402 91 D HA 0.096 4.735 4.640 -0.002 0.000 0.252 91 D C 0.678 176.895 176.300 -0.137 0.000 1.294 91 D CA -0.201 53.723 54.000 -0.126 0.000 0.948 91 D CB 1.719 42.462 40.800 -0.095 0.000 1.202 91 D HN -0.231 8.139 8.370 -0.000 0.000 0.561 92 V N 3.404 123.231 119.914 -0.145 0.000 2.332 92 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 92 V C 2.309 178.327 176.094 -0.126 0.000 1.055 92 V CA 1.805 64.019 62.300 -0.143 0.000 1.038 92 V CB -0.254 31.467 31.823 -0.170 0.000 0.651 92 V HN 0.516 8.706 8.190 -0.000 0.000 0.450 93 E N 0.455 120.586 120.200 -0.114 0.000 2.038 93 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 93 E C 2.209 178.753 176.600 -0.093 0.000 1.000 93 E CA 1.795 58.138 56.400 -0.094 0.000 0.803 93 E CB -0.535 29.120 29.700 -0.075 0.000 0.750 93 E HN 0.522 8.882 8.360 -0.000 0.000 0.448 94 A N -0.195 122.569 122.820 -0.093 0.000 1.877 94 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 94 A C 2.434 179.947 177.584 -0.118 0.000 1.186 94 A CA 1.993 53.974 52.037 -0.095 0.000 0.620 94 A CB -0.845 18.102 19.000 -0.088 0.000 0.822 94 A HN 0.281 8.431 8.150 -0.000 0.000 0.443 95 S N -0.924 114.695 115.700 -0.135 0.000 2.370 95 S HA -0.195 4.273 4.470 -0.002 0.000 0.226 95 S C 2.101 176.587 174.600 -0.191 0.000 1.033 95 S CA 1.566 59.664 58.200 -0.170 0.000 1.011 95 S CB -0.345 62.753 63.200 -0.170 0.000 0.852 95 S HN 0.684 8.994 8.310 -0.000 0.000 0.457 96 R N 0.926 121.330 120.500 -0.160 0.000 2.081 96 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 96 R C 2.210 178.426 176.300 -0.140 0.000 1.131 96 R CA 1.244 57.251 56.100 -0.155 0.000 0.960 96 R CB -0.174 30.063 30.300 -0.105 0.000 0.856 96 R HN 0.265 8.535 8.270 -0.000 0.000 0.436 97 Q N 0.637 120.367 119.800 -0.116 0.000 2.124 97 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 97 Q C 1.830 177.761 176.000 -0.115 0.000 0.977 97 Q CA 1.683 57.428 55.803 -0.098 0.000 0.850 97 Q CB -0.032 28.658 28.738 -0.080 0.000 0.901 97 Q HN 0.558 8.828 8.270 -0.000 0.000 0.429 98 E N 0.287 120.402 120.200 -0.141 0.000 2.051 98 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 98 E C 2.212 178.700 176.600 -0.188 0.000 0.991 98 E CA 0.718 57.024 56.400 -0.158 0.000 0.799 98 E CB -0.085 29.508 29.700 -0.178 0.000 0.748 98 E HN 0.222 8.582 8.360 -0.000 0.000 0.449 99 L N 0.865 121.942 121.223 -0.244 0.000 2.012 99 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 99 L C 2.428 179.192 176.870 -0.177 0.000 1.073 99 L CA 0.672 55.340 54.840 -0.287 0.000 0.748 99 L CB -0.433 41.355 42.059 -0.451 0.000 0.891 99 L HN 0.227 8.457 8.230 -0.000 0.000 0.431 100 I N 0.403 120.892 120.570 -0.135 0.000 2.194 100 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 100 I C 2.682 178.760 176.117 -0.065 0.000 1.093 100 I CA 1.846 63.100 61.300 -0.075 0.000 1.355 100 I CB -1.318 36.647 38.000 -0.059 0.000 1.046 100 I HN 0.234 8.444 8.210 -0.000 0.000 0.413 101 A N -0.091 122.681 122.820 -0.079 0.000 2.168 101 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 101 A C 2.209 179.752 177.584 -0.069 0.000 1.152 101 A CA 0.655 52.651 52.037 -0.067 0.000 0.716 101 A CB -0.505 18.453 19.000 -0.071 0.000 0.794 101 A HN 0.432 8.582 8.150 -0.000 0.000 0.465 102 L N -1.603 119.567 121.223 -0.088 0.000 2.592 102 L HA 0.226 4.565 4.340 -0.002 0.000 0.227 102 L C 1.599 178.441 176.870 -0.046 0.000 1.127 102 L CA 0.637 55.427 54.840 -0.084 0.000 0.884 102 L CB 0.177 42.155 42.059 -0.135 0.000 1.065 102 L HN 0.541 8.771 8.230 -0.000 0.000 0.457 103 G N 0.217 108.999 108.800 -0.031 0.000 2.157 103 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.239 103 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.239 103 G C 0.182 175.104 174.900 0.036 0.000 0.982 103 G CA -0.518 44.584 45.100 0.003 0.000 0.650 103 G HN 0.110 8.400 8.290 -0.000 0.000 0.527 104 I N 1.368 121.951 120.570 0.022 0.000 2.325 104 I HA 0.316 4.484 4.170 -0.002 0.000 0.291 104 I C 1.024 177.188 176.117 0.078 0.000 1.019 104 I CA -0.787 60.566 61.300 0.088 0.000 1.302 104 I CB 1.231 39.254 38.000 0.039 0.000 1.401 104 I HN 0.100 8.310 8.210 -0.000 0.000 0.485 105 R N 6.143 126.733 120.500 0.151 0.000 2.316 105 R HA 0.363 4.702 4.340 -0.002 0.000 0.314 105 R C -1.294 175.135 176.300 0.215 0.000 1.069 105 R CA -0.160 56.031 56.100 0.151 0.000 0.959 105 R CB 0.615 31.008 30.300 0.154 0.000 0.987 105 R HN 0.395 8.665 8.270 -0.000 0.000 0.446 106 V N 4.771 124.766 119.914 0.134 0.000 2.459 106 V HA 0.253 4.372 4.120 -0.002 0.000 0.295 106 V C 0.406 176.589 176.094 0.149 0.000 1.029 106 V CA -0.847 61.544 62.300 0.151 0.000 0.874 106 V CB 1.786 33.626 31.823 0.028 0.000 0.985 106 V HN 0.764 8.954 8.190 -0.000 0.000 0.438 107 E N 2.005 122.326 120.200 0.201 0.000 2.397 107 E HA 0.197 4.546 4.350 -0.002 0.000 0.254 107 E C -0.168 176.492 176.600 0.100 0.000 1.231 107 E CA -0.412 56.086 56.400 0.165 0.000 0.954 107 E CB 0.765 30.595 29.700 0.216 0.000 1.024 107 E HN 0.663 9.023 8.360 -0.000 0.000 0.481 108 E N 0.371 120.618 120.200 0.078 0.000 2.392 108 E HA 0.046 4.395 4.350 -0.002 0.000 0.264 108 E C -0.722 175.892 176.600 0.023 0.000 1.024 108 E CA -0.385 56.039 56.400 0.041 0.000 0.903 108 E CB 0.833 30.556 29.700 0.037 0.000 0.963 108 E HN 0.118 8.478 8.360 -0.000 0.000 0.432 109 V N 4.937 124.840 119.914 -0.019 0.000 2.557 109 V HA -0.061 4.058 4.120 -0.002 0.000 0.301 109 V C 0.727 176.772 176.094 -0.081 0.000 1.026 109 V CA 0.781 63.034 62.300 -0.078 0.000 1.137 109 V CB -0.723 31.032 31.823 -0.113 0.000 0.917 109 V HN 0.672 8.862 8.190 -0.000 0.000 0.484 110 R N 3.892 124.320 120.500 -0.121 0.000 2.947 110 R HA 0.578 4.917 4.340 -0.002 0.000 0.253 110 R C -1.794 174.371 176.300 -0.225 0.000 1.208 110 R CA -0.984 55.070 56.100 -0.077 0.000 1.012 110 R CB 1.449 31.768 30.300 0.032 0.000 1.267 110 R HN 0.358 8.628 8.270 -0.000 0.000 0.473 111 Y N -0.024 120.257 120.300 -0.031 0.000 2.352 111 Y HA 0.169 4.718 4.550 -0.002 0.000 0.339 111 Y C -0.024 175.852 175.900 -0.039 0.000 0.992 111 Y CA -0.503 57.567 58.100 -0.050 0.000 1.100 111 Y CB 1.643 40.080 38.460 -0.039 0.000 1.192 111 Y HN 0.553 8.833 8.280 -0.000 0.000 0.458 112 D N 3.621 124.073 120.400 0.087 0.000 2.368 112 D HA -0.086 4.553 4.640 -0.002 0.000 0.268 112 D C 0.490 176.837 176.300 0.078 0.000 1.298 112 D CA 0.538 54.604 54.000 0.110 0.000 0.938 112 D CB 0.582 41.479 40.800 0.161 0.000 1.101 112 D HN 0.655 9.025 8.370 -0.000 0.000 0.509 113 D N 3.316 123.686 120.400 -0.049 0.000 2.190 113 D HA -0.245 4.394 4.640 -0.002 0.000 0.200 113 D C 1.269 177.395 176.300 -0.289 0.000 0.992 113 D CA 1.367 55.227 54.000 -0.233 0.000 0.854 113 D CB -0.041 40.489 40.800 -0.451 0.000 0.936 113 D HN 0.624 8.994 8.370 -0.000 0.000 0.462 114 Y N 0.211 120.569 120.300 0.096 0.000 2.490 114 Y HA 0.000 4.549 4.550 -0.002 0.000 0.285 114 Y C 2.472 178.422 175.900 0.083 0.000 1.117 114 Y CA 1.127 59.276 58.100 0.081 0.000 1.262 114 Y CB -0.051 38.457 38.460 0.079 0.000 1.043 114 Y HN 0.050 8.330 8.280 -0.000 0.000 0.553 115 T N -6.062 108.620 114.554 0.214 0.000 2.958 115 T HA 0.378 4.727 4.350 -0.002 0.000 0.256 115 T C 1.610 176.399 174.700 0.148 0.000 0.983 115 T CA 0.327 62.536 62.100 0.183 0.000 0.924 115 T CB 0.193 69.192 68.868 0.220 0.000 1.136 115 T HN 0.277 8.517 8.240 -0.000 0.000 0.506 116 G N 2.225 111.112 108.800 0.146 0.000 2.198 116 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.257 116 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.257 116 G C -0.214 174.868 174.900 0.303 0.000 1.042 116 G CA -0.022 45.176 45.100 0.162 0.000 0.791 116 G HN 0.583 8.873 8.290 -0.000 0.000 0.502 117 K N 0.300 120.838 120.400 0.230 0.000 2.164 117 K HA 0.375 4.694 4.320 -0.002 0.000 0.258 117 K C 0.756 177.251 176.600 -0.174 0.000 0.951 117 K CA -0.762 55.583 56.287 0.095 0.000 0.844 117 K CB 1.551 34.103 32.500 0.087 0.000 1.099 117 K HN 0.261 8.511 8.250 -0.000 0.000 0.435 118 K N 2.583 122.777 120.400 -0.343 0.000 2.440 118 K HA 0.130 4.449 4.320 -0.002 0.000 0.270 118 K C 0.418 176.713 176.600 -0.507 0.000 0.980 118 K CA 0.519 56.456 56.287 -0.585 0.000 0.953 118 K CB 0.316 32.539 32.500 -0.460 0.000 0.925 118 K HN 0.621 8.871 8.250 -0.000 0.000 0.497 119 M N -1.139 118.199 119.600 -0.435 0.000 2.562 119 M HA 0.611 5.089 4.480 -0.002 0.000 0.281 119 M C -1.984 174.182 176.300 -0.223 0.000 1.195 119 M CA -0.929 54.157 55.300 -0.358 0.000 0.888 119 M CB 2.349 34.698 32.600 -0.419 0.000 1.731 119 M HN 0.499 8.789 8.290 -0.000 0.000 0.493 120 A N 1.790 124.504 122.820 -0.178 0.000 2.488 120 A HA 0.859 5.178 4.320 -0.002 0.000 0.298 120 A C -1.991 175.546 177.584 -0.079 0.000 1.044 120 A CA -0.516 51.477 52.037 -0.073 0.000 0.693 120 A CB 1.305 20.288 19.000 -0.029 0.000 1.272 120 A HN 0.729 8.879 8.150 -0.000 0.000 0.402 121 F N 1.545 121.493 119.950 -0.004 0.000 2.385 121 F HA 0.708 5.234 4.527 -0.001 0.000 0.336 121 F C 0.246 176.022 175.800 -0.040 0.000 1.100 121 F CA 0.339 58.265 58.000 -0.123 0.000 1.116 121 F CB 1.230 40.087 39.000 -0.239 0.000 1.166 121 F HN 0.632 8.932 8.300 -0.000 0.000 0.511 122 F N 0.294 120.105 119.950 -0.231 0.000 2.789 122 F HA 0.813 5.339 4.527 -0.001 0.000 0.319 122 F C -2.228 173.260 175.800 -0.521 0.000 1.168 122 F CA -1.849 56.016 58.000 -0.224 0.000 0.934 122 F CB 1.456 40.473 39.000 0.030 0.000 1.375 122 F HN 0.170 8.470 8.300 -0.000 0.000 0.480 123 F N 0.764 120.895 119.950 0.301 0.000 2.578 123 F HA 0.385 4.911 4.527 -0.002 0.000 0.311 123 F C -0.362 175.464 175.800 0.043 0.000 1.094 123 F CA -0.842 57.209 58.000 0.084 0.000 0.923 123 F CB 1.614 40.653 39.000 0.065 0.000 1.230 123 F HN 0.699 8.999 8.300 -0.000 0.000 0.450 124 D N 2.104 122.495 120.400 -0.015 0.000 2.433 124 D HA 0.254 4.893 4.640 -0.002 0.000 0.255 124 D C -2.135 173.909 176.300 -0.426 0.000 1.226 124 D CA -2.036 51.582 54.000 -0.636 0.000 1.015 124 D CB 0.612 41.136 40.800 -0.460 0.000 1.091 124 D HN 0.158 8.528 8.370 -0.000 0.000 0.527 125 P HA -0.052 4.368 4.420 -0.000 0.000 0.221 125 P C 0.171 177.422 177.300 -0.082 0.000 1.145 125 P CA 1.086 64.039 63.100 -0.245 0.000 0.795 125 P CB 0.158 31.744 31.700 -0.191 0.000 0.775 126 D N -1.886 118.491 120.400 -0.038 0.000 2.388 126 D HA 0.173 4.812 4.640 -0.002 0.000 0.221 126 D C 1.283 177.615 176.300 0.052 0.000 1.133 126 D CA 0.414 54.434 54.000 0.032 0.000 0.831 126 D CB 0.026 40.873 40.800 0.077 0.000 0.962 126 D HN 0.104 8.474 8.370 -0.000 0.000 0.502 127 G N 1.595 110.430 108.800 0.058 0.000 2.143 127 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.249 127 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.249 127 G C 0.227 175.273 174.900 0.243 0.000 0.981 127 G CA -0.067 45.100 45.100 0.112 0.000 0.665 127 G HN 0.324 8.614 8.290 -0.000 0.000 0.528 128 L N 2.049 123.392 121.223 0.201 0.000 2.477 128 L HA 0.539 4.878 4.340 -0.002 0.000 0.272 128 L C -1.875 175.120 176.870 0.208 0.000 1.157 128 L CA -1.948 53.015 54.840 0.205 0.000 0.889 128 L CB 0.309 42.480 42.059 0.185 0.000 1.158 128 L HN -0.055 8.175 8.230 -0.000 0.000 0.473 129 P HA 0.287 4.707 4.420 -0.000 0.000 0.281 129 P C -1.080 176.156 177.300 -0.106 0.000 1.252 129 P CA 0.018 63.091 63.100 -0.045 0.000 0.778 129 P CB 0.745 32.484 31.700 0.065 0.000 0.895 130 L N 2.328 123.285 121.223 -0.443 0.000 2.341 130 L HA 0.605 4.944 4.340 -0.002 0.000 0.267 130 L C 0.281 176.757 176.870 -0.655 0.000 1.009 130 L CA -0.711 53.788 54.840 -0.569 0.000 0.819 130 L CB 2.388 43.870 42.059 -0.961 0.000 1.323 130 L HN 0.304 8.534 8.230 -0.000 0.000 0.425 131 E N 1.951 121.893 120.200 -0.429 0.000 2.272 131 E HA 0.523 4.872 4.350 -0.002 0.000 0.269 131 E C -1.697 174.921 176.600 0.028 0.000 0.877 131 E CA -0.659 55.473 56.400 -0.446 0.000 0.755 131 E CB 2.207 31.419 29.700 -0.814 0.000 1.192 131 E HN 0.457 8.817 8.360 -0.000 0.000 0.422 132 L N 3.813 125.098 121.223 0.103 0.000 2.307 132 L HA 0.482 4.821 4.340 -0.002 0.000 0.282 132 L C -0.153 176.741 176.870 0.040 0.000 1.051 132 L CA -0.653 54.269 54.840 0.136 0.000 0.804 132 L CB 1.148 43.248 42.059 0.068 0.000 1.197 132 L HN 0.469 8.699 8.230 -0.000 0.000 0.431 133 H N 2.662 121.708 119.070 -0.040 0.000 3.026 133 H HA 0.339 4.894 4.556 -0.002 0.000 0.352 133 H C -1.159 174.146 175.328 -0.039 0.000 1.090 133 H CA -0.441 55.583 56.048 -0.040 0.000 1.268 133 H CB 2.141 31.904 29.762 0.003 0.000 1.816 133 H HN 0.693 8.973 8.280 -0.000 0.000 0.518 134 E N 0.000 120.206 120.200 0.011 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 134 E CA 0.000 56.423 56.400 0.039 0.000 0.976 134 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 134 E HN 0.000 8.360 8.360 -0.000 0.000 0.440