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 1r2q_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESAVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKLPKN 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 15 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.912 174.900 0.020 0.000 0.946 15 G CA 0.000 45.111 45.100 0.018 0.000 0.502 16 N N -0.560 118.151 118.700 0.018 0.000 2.234 16 N HA 0.124 4.862 4.740 -0.003 0.000 0.227 16 N C 0.070 175.593 175.510 0.022 0.000 1.151 16 N CA -0.197 52.864 53.050 0.019 0.000 0.865 16 N CB 0.666 39.163 38.487 0.016 0.000 1.066 16 N HN 0.456 8.836 8.380 0.000 0.000 0.515 17 K N 0.566 120.980 120.400 0.023 0.000 2.098 17 K HA 0.471 4.790 4.320 -0.003 0.000 0.257 17 K C -0.176 176.444 176.600 0.033 0.000 0.999 17 K CA -0.402 55.900 56.287 0.026 0.000 0.924 17 K CB 1.445 33.959 32.500 0.023 0.000 1.028 17 K HN 0.017 8.267 8.250 0.000 0.000 0.466 18 I N 0.343 120.934 120.570 0.035 0.000 2.894 18 I HA 0.383 4.552 4.170 -0.003 0.000 0.302 18 I C -0.587 175.560 176.117 0.050 0.000 1.188 18 I CA -0.805 60.522 61.300 0.046 0.000 1.014 18 I CB 1.650 39.678 38.000 0.046 0.000 1.242 18 I HN 0.741 8.951 8.210 0.000 0.000 0.430 19 C N 3.755 123.095 119.300 0.066 0.000 3.306 19 C HA 0.632 5.091 4.460 -0.003 0.000 0.335 19 C C -1.723 173.335 174.990 0.113 0.000 1.382 19 C CA -0.108 58.954 59.018 0.073 0.000 1.254 19 C CB 2.178 29.947 27.740 0.047 0.000 1.555 19 C HN 0.996 9.226 8.230 0.000 0.000 0.463 20 Q N 1.899 121.782 119.800 0.139 0.000 2.345 20 Q HA 0.790 5.128 4.340 -0.003 0.000 0.275 20 Q C -1.565 174.600 176.000 0.276 0.000 1.063 20 Q CA -0.475 55.435 55.803 0.180 0.000 0.819 20 Q CB 2.019 30.834 28.738 0.129 0.000 1.356 20 Q HN 1.006 9.275 8.270 0.000 0.000 0.418 21 F N -0.026 119.921 119.950 -0.004 0.000 2.662 21 F HA 0.613 5.140 4.527 -0.000 0.000 0.312 21 F C -1.858 173.998 175.800 0.094 0.000 1.113 21 F CA -1.140 56.871 58.000 0.020 0.000 0.951 21 F CB 1.397 40.365 39.000 -0.052 0.000 1.344 21 F HN 0.435 8.735 8.300 0.000 0.000 0.462 22 K N 2.417 122.917 120.400 0.166 0.000 2.213 22 K HA 0.664 4.983 4.320 -0.003 0.000 0.270 22 K C -2.031 174.680 176.600 0.184 0.000 1.002 22 K CA -0.733 55.645 56.287 0.152 0.000 0.868 22 K CB 1.468 34.128 32.500 0.266 0.000 1.093 22 K HN 0.831 9.081 8.250 0.000 0.000 0.454 23 L N 5.259 126.550 121.223 0.114 0.000 2.362 23 L HA 0.483 4.822 4.340 -0.003 0.000 0.275 23 L C -1.547 175.482 176.870 0.265 0.000 0.998 23 L CA -0.656 54.301 54.840 0.196 0.000 0.820 23 L CB 1.826 43.976 42.059 0.151 0.000 1.270 23 L HN 0.429 8.659 8.230 0.000 0.000 0.415 24 V N 6.284 126.337 119.914 0.231 0.000 2.555 24 V HA 0.608 4.726 4.120 -0.003 0.000 0.302 24 V C -0.877 175.279 176.094 0.104 0.000 1.038 24 V CA -0.563 61.870 62.300 0.220 0.000 0.887 24 V CB 1.939 33.899 31.823 0.229 0.000 0.991 24 V HN 0.741 8.931 8.190 0.000 0.000 0.434 25 L N 7.291 128.552 121.223 0.064 0.000 2.296 25 L HA 0.634 4.973 4.340 -0.003 0.000 0.286 25 L C -0.495 176.300 176.870 -0.126 0.000 1.023 25 L CA 0.099 54.925 54.840 -0.024 0.000 0.812 25 L CB 1.521 43.582 42.059 0.004 0.000 1.223 25 L HN 0.486 8.716 8.230 0.000 0.000 0.421 26 L N 2.578 123.650 121.223 -0.252 0.000 2.370 26 L HA 1.029 5.367 4.340 -0.003 0.000 0.266 26 L C 0.110 176.676 176.870 -0.506 0.000 1.002 26 L CA -0.592 53.888 54.840 -0.599 0.000 0.818 26 L CB 2.282 43.756 42.059 -0.975 0.000 1.325 26 L HN 0.708 8.938 8.230 0.000 0.000 0.418 27 G N 0.559 109.045 108.800 -0.523 0.000 2.347 27 G HA2 0.097 4.055 3.960 -0.003 0.000 0.303 27 G HA3 0.097 4.055 3.960 -0.003 0.000 0.303 27 G C -1.695 173.329 174.900 0.205 0.000 1.481 27 G CA -0.860 44.223 45.100 -0.028 0.000 0.914 27 G HN 0.614 8.904 8.290 0.000 0.000 0.638 28 E N 0.247 120.630 120.200 0.305 0.000 2.467 28 E HA 0.304 4.653 4.350 -0.003 0.000 0.264 28 E C 0.940 177.647 176.600 0.179 0.000 1.020 28 E CA 0.417 56.967 56.400 0.251 0.000 0.945 28 E CB 0.457 30.279 29.700 0.203 0.000 0.942 28 E HN 0.620 8.980 8.360 0.000 0.000 0.449 29 S N 2.563 118.364 115.700 0.169 0.000 2.552 29 S HA 0.223 4.691 4.470 -0.003 0.000 0.289 29 S C 0.449 175.117 174.600 0.113 0.000 1.304 29 S CA 0.656 58.938 58.200 0.137 0.000 1.063 29 S CB 0.192 63.479 63.200 0.144 0.000 0.848 29 S HN 1.028 9.338 8.310 0.000 0.000 0.499 30 A N 1.977 124.854 122.820 0.095 0.000 3.250 30 A HA -0.178 4.140 4.320 -0.003 0.000 0.256 30 A C 1.259 178.892 177.584 0.080 0.000 1.231 30 A CA 1.151 53.236 52.037 0.081 0.000 1.193 30 A CB -2.892 16.155 19.000 0.077 0.000 1.149 30 A HN 1.919 10.069 8.150 0.000 0.000 0.930 31 V N -3.295 116.672 119.914 0.087 0.000 3.041 31 V HA 0.486 4.605 4.120 -0.003 0.000 0.260 31 V C 1.902 178.031 176.094 0.059 0.000 1.105 31 V CA 1.629 63.977 62.300 0.081 0.000 1.125 31 V CB -0.251 31.635 31.823 0.104 0.000 0.730 31 V HN 2.526 10.716 8.190 0.000 0.000 0.479 32 G N 0.130 108.968 108.800 0.063 0.000 2.151 32 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.156 32 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.156 32 G C 0.480 175.416 174.900 0.059 0.000 1.017 32 G CA 0.257 45.400 45.100 0.070 0.000 0.686 32 G HN 0.475 8.765 8.290 0.000 0.000 0.503 33 K N 0.474 120.900 120.400 0.043 0.000 2.009 33 K HA -0.068 4.250 4.320 -0.003 0.000 0.210 33 K C 2.615 179.239 176.600 0.040 0.000 1.049 33 K CA 1.824 58.131 56.287 0.034 0.000 0.929 33 K CB -0.261 32.243 32.500 0.008 0.000 0.714 33 K HN 0.299 8.549 8.250 0.000 0.000 0.440 34 S N 0.811 116.525 115.700 0.023 0.000 2.382 34 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 34 S C 2.111 176.715 174.600 0.007 0.000 1.027 34 S CA 1.335 59.538 58.200 0.005 0.000 0.991 34 S CB -0.153 63.044 63.200 -0.005 0.000 0.823 34 S HN 0.221 8.531 8.310 0.000 0.000 0.469 35 S N 1.558 117.277 115.700 0.031 0.000 2.368 35 S HA -0.010 4.458 4.470 -0.003 0.000 0.225 35 S C 1.745 176.408 174.600 0.103 0.000 1.030 35 S CA 0.691 58.931 58.200 0.067 0.000 0.999 35 S CB -0.381 62.926 63.200 0.178 0.000 0.844 35 S HN 0.234 8.544 8.310 0.000 0.000 0.459 36 L N 1.344 122.634 121.223 0.111 0.000 2.083 36 L HA 0.023 4.361 4.340 -0.003 0.000 0.209 36 L C 2.330 179.309 176.870 0.182 0.000 1.083 36 L CA 1.371 56.304 54.840 0.156 0.000 0.752 36 L CB -0.892 41.256 42.059 0.148 0.000 0.899 36 L HN 0.230 8.460 8.230 0.000 0.000 0.433 37 V N -1.138 118.848 119.914 0.119 0.000 2.407 37 V HA -0.204 3.914 4.120 -0.003 0.000 0.245 37 V C 2.438 178.495 176.094 -0.061 0.000 1.041 37 V CA 1.430 63.751 62.300 0.035 0.000 1.040 37 V CB -0.006 31.826 31.823 0.015 0.000 0.671 37 V HN 0.409 8.599 8.190 0.000 0.000 0.455 38 L N 0.046 121.231 121.223 -0.064 0.000 2.083 38 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 38 L C 2.749 179.551 176.870 -0.114 0.000 1.083 38 L CA 2.002 56.771 54.840 -0.119 0.000 0.752 38 L CB -0.597 41.361 42.059 -0.168 0.000 0.899 38 L HN 0.320 8.550 8.230 0.000 0.000 0.433 39 R N 0.117 120.591 120.500 -0.042 0.000 2.073 39 R HA -0.221 4.118 4.340 -0.003 0.000 0.234 39 R C 2.163 178.427 176.300 -0.060 0.000 1.134 39 R CA 1.709 57.795 56.100 -0.023 0.000 0.952 39 R CB -0.858 29.468 30.300 0.044 0.000 0.850 39 R HN 0.245 8.515 8.270 0.000 0.000 0.433 40 F N -0.158 119.620 119.950 -0.287 0.000 2.146 40 F HA -0.062 4.463 4.527 -0.002 0.000 0.298 40 F C 1.782 177.323 175.800 -0.433 0.000 1.096 40 F CA 1.421 59.133 58.000 -0.482 0.000 1.275 40 F CB -0.343 38.026 39.000 -1.052 0.000 1.008 40 F HN -0.103 8.197 8.300 0.000 0.000 0.480 41 V N -0.073 119.556 119.914 -0.475 0.000 2.446 41 V HA -0.148 3.970 4.120 -0.003 0.000 0.244 41 V C 1.830 177.709 176.094 -0.359 0.000 1.039 41 V CA 1.975 63.968 62.300 -0.512 0.000 1.045 41 V CB -0.413 31.195 31.823 -0.357 0.000 0.681 41 V HN 0.234 8.424 8.190 0.000 0.000 0.459 42 K N -0.798 119.451 120.400 -0.252 0.000 2.402 42 K HA 0.350 4.668 4.320 -0.003 0.000 0.203 42 K C 1.221 177.735 176.600 -0.143 0.000 1.077 42 K CA 0.592 56.773 56.287 -0.177 0.000 1.051 42 K CB 1.203 33.623 32.500 -0.134 0.000 0.907 42 K HN 0.427 8.677 8.250 0.000 0.000 0.554 43 G N 2.590 111.302 108.800 -0.147 0.000 2.225 43 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.267 43 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.267 43 G C -0.325 174.537 174.900 -0.064 0.000 1.024 43 G CA 0.426 45.467 45.100 -0.098 0.000 0.784 43 G HN 0.324 8.614 8.290 0.000 0.000 0.507 44 Q N -1.456 118.293 119.800 -0.086 0.000 2.306 44 Q HA 0.777 5.115 4.340 -0.003 0.000 0.265 44 Q C -1.041 174.891 176.000 -0.112 0.000 1.022 44 Q CA -0.956 54.777 55.803 -0.116 0.000 0.853 44 Q CB 2.189 30.803 28.738 -0.207 0.000 1.327 44 Q HN 0.421 8.691 8.270 0.000 0.000 0.449 45 F N 1.097 120.883 119.950 -0.272 0.000 2.573 45 F HA 0.382 4.908 4.527 -0.003 0.000 0.316 45 F C -1.590 174.111 175.800 -0.164 0.000 1.148 45 F CA -0.404 57.452 58.000 -0.241 0.000 0.940 45 F CB 1.424 40.361 39.000 -0.105 0.000 1.214 45 F HN 0.583 8.883 8.300 0.000 0.000 0.448 46 H N 4.284 122.820 119.070 -0.890 0.000 2.539 46 H HA 0.224 4.779 4.556 -0.003 0.000 0.332 46 H C 0.432 175.197 175.328 -0.938 0.000 1.031 46 H CA -0.693 54.979 56.048 -0.627 0.000 1.206 46 H CB 2.044 31.631 29.762 -0.292 0.000 1.446 46 H HN 0.712 8.992 8.280 0.000 0.000 0.496 47 E N 2.694 122.598 120.200 -0.493 0.000 2.118 47 E HA -0.085 4.263 4.350 -0.003 0.000 0.195 47 E C -0.581 175.735 176.600 -0.473 0.000 0.992 47 E CA 1.149 57.294 56.400 -0.425 0.000 0.804 47 E CB 0.170 29.690 29.700 -0.299 0.000 0.741 47 E HN 0.429 8.789 8.360 0.000 0.000 0.458 48 F N 0.643 120.528 119.950 -0.108 0.000 2.332 48 F HA 0.418 4.943 4.527 -0.003 0.000 0.368 48 F C -0.157 175.596 175.800 -0.078 0.000 1.110 48 F CA -0.803 57.153 58.000 -0.073 0.000 1.087 48 F CB 1.485 40.449 39.000 -0.059 0.000 1.235 48 F HN -0.218 8.082 8.300 0.000 0.000 0.470 49 Q N 2.990 122.836 119.800 0.077 0.000 2.292 49 Q HA 0.237 4.575 4.340 -0.003 0.000 0.270 49 Q C -0.678 175.356 176.000 0.057 0.000 1.024 49 Q CA -0.637 55.193 55.803 0.045 0.000 0.768 49 Q CB 1.538 30.268 28.738 -0.013 0.000 1.250 49 Q HN 0.649 8.919 8.270 0.000 0.000 0.447 50 E N 2.261 122.491 120.200 0.051 0.000 2.392 50 E HA 0.186 4.534 4.350 -0.003 0.000 0.264 50 E C -0.731 175.895 176.600 0.044 0.000 1.024 50 E CA -0.112 56.317 56.400 0.048 0.000 0.903 50 E CB 0.861 30.580 29.700 0.032 0.000 0.963 50 E HN 0.616 8.976 8.360 0.000 0.000 0.432 51 S N 2.683 118.418 115.700 0.057 0.000 2.549 51 S HA 0.025 4.493 4.470 -0.003 0.000 0.286 51 S C -0.315 174.310 174.600 0.042 0.000 1.314 51 S CA -0.369 57.869 58.200 0.063 0.000 1.062 51 S CB 0.496 63.752 63.200 0.094 0.000 0.865 51 S HN 0.538 8.848 8.310 0.000 0.000 0.498 52 T N 5.399 119.960 114.554 0.011 0.000 2.918 52 T HA 0.327 4.675 4.350 -0.003 0.000 0.302 52 T C 0.097 174.722 174.700 -0.124 0.000 1.045 52 T CA -0.065 62.004 62.100 -0.051 0.000 1.114 52 T CB 0.186 69.009 68.868 -0.075 0.000 0.965 52 T HN 0.561 8.801 8.240 0.000 0.000 0.540 53 I N 2.650 123.126 120.570 -0.158 0.000 2.354 53 I HA 0.436 4.604 4.170 -0.003 0.000 0.286 53 I C 1.278 177.168 176.117 -0.377 0.000 1.007 53 I CA -0.110 61.038 61.300 -0.253 0.000 1.167 53 I CB 0.661 38.655 38.000 -0.009 0.000 1.320 53 I HN 0.941 9.151 8.210 0.000 0.000 0.458 54 G N 5.340 113.645 108.800 -0.824 0.000 4.766 54 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.314 54 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.314 54 G C 0.092 174.830 174.900 -0.270 0.000 1.427 54 G CA 0.261 45.141 45.100 -0.367 0.000 1.024 54 G HN 1.187 9.477 8.290 0.000 0.000 0.754 55 A N -1.069 121.638 122.820 -0.188 0.000 2.601 55 A HA 1.012 5.330 4.320 -0.003 0.000 0.291 55 A C -0.364 177.165 177.584 -0.091 0.000 1.075 55 A CA 0.644 52.550 52.037 -0.217 0.000 0.671 55 A CB 0.669 19.353 19.000 -0.526 0.000 1.277 55 A HN 2.489 10.639 8.150 0.000 0.000 0.417 56 A N -0.098 122.668 122.820 -0.090 0.000 2.423 56 A HA 0.893 5.212 4.320 -0.003 0.000 0.304 56 A C -1.338 176.157 177.584 -0.149 0.000 1.104 56 A CA -0.441 51.545 52.037 -0.085 0.000 0.757 56 A CB 1.116 20.066 19.000 -0.084 0.000 1.313 56 A HN 1.851 10.001 8.150 0.000 0.000 0.423 57 F N 1.113 120.836 119.950 -0.380 0.000 2.540 57 F HA 0.798 5.323 4.527 -0.003 0.000 0.317 57 F C -1.243 174.343 175.800 -0.356 0.000 1.104 57 F CA -0.751 56.894 58.000 -0.591 0.000 0.913 57 F CB 1.329 39.803 39.000 -0.877 0.000 1.170 57 F HN 0.520 8.820 8.300 0.000 0.000 0.450 58 L N 3.851 124.385 121.223 -1.149 0.000 2.469 58 L HA 0.652 4.991 4.340 -0.003 0.000 0.256 58 L C -0.951 175.351 176.870 -0.947 0.000 1.006 58 L CA -0.752 53.616 54.840 -0.787 0.000 0.832 58 L CB 2.952 44.760 42.059 -0.419 0.000 1.421 58 L HN 0.553 8.783 8.230 0.000 0.000 0.410 59 T N 0.455 114.691 114.554 -0.530 0.000 2.900 59 T HA 0.584 4.932 4.350 -0.003 0.000 0.295 59 T C -1.266 173.286 174.700 -0.248 0.000 1.044 59 T CA -0.580 61.314 62.100 -0.343 0.000 0.995 59 T CB 2.288 71.047 68.868 -0.180 0.000 1.072 59 T HN 0.427 8.667 8.240 0.000 0.000 0.473 60 Q N 0.786 120.470 119.800 -0.193 0.000 2.397 60 Q HA 0.665 5.003 4.340 -0.003 0.000 0.275 60 Q C -1.442 174.526 176.000 -0.053 0.000 1.090 60 Q CA -0.449 55.189 55.803 -0.275 0.000 0.809 60 Q CB 2.001 30.320 28.738 -0.699 0.000 1.362 60 Q HN 0.628 8.898 8.270 0.000 0.000 0.431 61 T N 2.396 116.912 114.554 -0.063 0.000 2.807 61 T HA 0.703 5.052 4.350 -0.003 0.000 0.279 61 T C -0.890 173.835 174.700 0.042 0.000 0.993 61 T CA -0.378 61.762 62.100 0.067 0.000 0.970 61 T CB 1.021 69.913 68.868 0.039 0.000 0.950 61 T HN 0.595 8.835 8.240 0.000 0.000 0.441 62 V N -0.212 119.804 119.914 0.170 0.000 3.102 62 V HA 0.781 4.899 4.120 -0.003 0.000 0.312 62 V C -0.279 175.902 176.094 0.145 0.000 1.135 62 V CA -1.222 61.164 62.300 0.143 0.000 1.022 62 V CB 1.491 33.472 31.823 0.263 0.000 1.056 62 V HN 1.029 9.219 8.190 0.000 0.000 0.436 63 C N 4.539 123.901 119.300 0.103 0.000 2.285 63 C HA 0.792 5.250 4.460 -0.003 0.000 0.335 63 C C -0.361 174.693 174.990 0.107 0.000 1.267 63 C CA -0.289 58.783 59.018 0.089 0.000 1.762 63 C CB -0.373 27.400 27.740 0.054 0.000 2.365 63 C HN 1.005 9.235 8.230 0.000 0.000 0.527 64 L N 8.140 129.426 121.223 0.104 0.000 2.401 64 L HA 0.499 4.837 4.340 -0.003 0.000 0.263 64 L C 0.215 177.121 176.870 0.059 0.000 1.004 64 L CA 0.809 55.704 54.840 0.093 0.000 0.881 64 L CB -0.156 41.969 42.059 0.110 0.000 1.219 64 L HN 1.012 9.242 8.230 0.000 0.000 0.441 65 D N 1.668 122.097 120.400 0.048 0.000 4.089 65 D HA -0.294 4.344 4.640 -0.003 0.000 0.141 65 D C 0.391 176.710 176.300 0.031 0.000 0.858 65 D CA 1.800 55.820 54.000 0.033 0.000 1.094 65 D CB -0.375 40.441 40.800 0.027 0.000 0.550 65 D HN 0.729 9.099 8.370 0.000 0.000 0.562 66 D N 0.504 120.920 120.400 0.026 0.000 2.328 66 D HA 0.106 4.744 4.640 -0.003 0.000 0.226 66 D C 0.063 176.380 176.300 0.029 0.000 1.066 66 D CA 0.482 54.496 54.000 0.024 0.000 0.861 66 D CB -0.185 40.626 40.800 0.018 0.000 0.912 66 D HN 0.189 8.559 8.370 0.000 0.000 0.521 67 T N -0.137 114.439 114.554 0.037 0.000 2.824 67 T HA 0.384 4.732 4.350 -0.003 0.000 0.282 67 T C -0.436 174.301 174.700 0.062 0.000 0.993 67 T CA -0.576 61.550 62.100 0.043 0.000 0.967 67 T CB 1.928 70.818 68.868 0.036 0.000 0.960 67 T HN -0.159 8.081 8.240 0.000 0.000 0.441 68 T N 3.144 117.735 114.554 0.063 0.000 2.723 68 T HA 0.405 4.753 4.350 -0.003 0.000 0.297 68 T C 0.010 174.771 174.700 0.102 0.000 0.925 68 T CA -0.351 61.797 62.100 0.080 0.000 1.030 68 T CB 0.196 69.101 68.868 0.061 0.000 0.905 68 T HN 0.319 8.559 8.240 0.000 0.000 0.502 69 V N 5.034 125.037 119.914 0.148 0.000 2.370 69 V HA 0.398 4.516 4.120 -0.003 0.000 0.283 69 V C 0.298 176.544 176.094 0.254 0.000 1.023 69 V CA -0.884 61.524 62.300 0.180 0.000 0.857 69 V CB 1.458 33.393 31.823 0.186 0.000 0.985 69 V HN 0.681 8.871 8.190 0.000 0.000 0.443 70 K N 4.398 124.916 120.400 0.197 0.000 2.234 70 K HA 0.504 4.822 4.320 -0.003 0.000 0.277 70 K C -1.261 175.417 176.600 0.130 0.000 1.038 70 K CA -0.497 55.907 56.287 0.194 0.000 0.888 70 K CB 0.612 33.186 32.500 0.123 0.000 1.091 70 K HN 0.438 8.688 8.250 0.000 0.000 0.467 71 F N 3.041 122.963 119.950 -0.045 0.000 2.411 71 F HA 0.192 4.717 4.527 -0.003 0.000 0.355 71 F C 0.511 176.154 175.800 -0.261 0.000 1.117 71 F CA -0.356 57.458 58.000 -0.310 0.000 1.139 71 F CB 1.139 40.078 39.000 -0.101 0.000 1.120 71 F HN 0.382 8.682 8.300 0.000 0.000 0.493 72 E N 5.389 125.510 120.200 -0.131 0.000 2.055 72 E HA 0.362 4.710 4.350 -0.003 0.000 0.274 72 E C -0.660 175.892 176.600 -0.079 0.000 0.949 72 E CA -0.266 56.122 56.400 -0.020 0.000 0.775 72 E CB 1.446 31.311 29.700 0.275 0.000 1.097 72 E HN 0.491 8.851 8.360 0.000 0.000 0.404 73 I N 2.608 122.924 120.570 -0.423 0.000 2.339 73 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 73 I C -0.672 175.240 176.117 -0.342 0.000 0.994 73 I CA -0.771 60.399 61.300 -0.216 0.000 1.191 73 I CB 0.849 38.763 38.000 -0.143 0.000 1.343 73 I HN 0.363 8.573 8.210 0.000 0.000 0.458 74 W N 5.162 126.482 121.300 0.032 0.000 2.291 74 W HA 0.272 4.930 4.660 -0.004 0.000 0.312 74 W C -0.042 176.439 176.519 -0.064 0.000 1.061 74 W CA -0.434 56.930 57.345 0.032 0.000 1.296 74 W CB 0.849 30.365 29.460 0.093 0.000 1.223 74 W HN 0.345 8.525 8.180 0.000 0.000 0.421 75 D N 3.384 123.808 120.400 0.039 0.000 2.456 75 D HA 0.114 4.752 4.640 -0.003 0.000 0.219 75 D C 0.324 176.583 176.300 -0.067 0.000 1.126 75 D CA -0.159 53.831 54.000 -0.016 0.000 0.890 75 D CB 0.565 41.333 40.800 -0.053 0.000 1.025 75 D HN 0.239 8.609 8.370 0.000 0.000 0.511 76 T N 0.601 115.105 114.554 -0.082 0.000 2.899 76 T HA 0.584 4.932 4.350 -0.003 0.000 0.295 76 T C 0.509 175.148 174.700 -0.101 0.000 1.033 76 T CA -0.934 61.084 62.100 -0.137 0.000 1.084 76 T CB 1.375 70.187 68.868 -0.094 0.000 0.979 76 T HN 0.378 8.618 8.240 0.000 0.000 0.532 77 A N 1.555 124.292 122.820 -0.138 0.000 2.454 77 A HA 0.556 4.874 4.320 -0.003 0.000 0.260 77 A C 1.456 179.099 177.584 0.097 0.000 1.106 77 A CA -0.240 51.729 52.037 -0.115 0.000 0.780 77 A CB -0.265 18.415 19.000 -0.534 0.000 1.044 77 A HN 1.180 9.330 8.150 0.000 0.000 0.498 78 G N 1.266 110.158 108.800 0.153 0.000 2.777 78 G HA2 0.056 4.014 3.960 -0.003 0.000 0.211 78 G HA3 0.056 4.014 3.960 -0.003 0.000 0.211 78 G C 0.631 175.717 174.900 0.309 0.000 1.149 78 G CA -0.097 45.141 45.100 0.230 0.000 0.785 78 G HN 0.692 8.982 8.290 0.000 0.000 0.536 79 Q N 0.370 120.383 119.800 0.354 0.000 2.349 79 Q HA 0.019 4.357 4.340 -0.003 0.000 0.287 79 Q C 1.255 177.406 176.000 0.252 0.000 1.044 79 Q CA 0.006 55.981 55.803 0.288 0.000 0.918 79 Q CB 1.297 30.206 28.738 0.285 0.000 1.242 79 Q HN 0.369 8.639 8.270 0.000 0.000 0.405 80 E N 2.977 123.260 120.200 0.139 0.000 2.160 80 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 80 E C 1.585 178.238 176.600 0.088 0.000 0.991 80 E CA 1.705 58.175 56.400 0.116 0.000 0.810 80 E CB 0.050 29.788 29.700 0.064 0.000 0.742 80 E HN 0.601 8.961 8.360 0.000 0.000 0.466 81 R N -0.866 119.596 120.500 -0.064 0.000 2.241 81 R HA -0.149 4.189 4.340 -0.003 0.000 0.224 81 R C 0.870 177.036 176.300 -0.223 0.000 1.101 81 R CA 1.402 57.380 56.100 -0.204 0.000 0.995 81 R CB -0.542 29.529 30.300 -0.380 0.000 0.870 81 R HN 0.234 8.504 8.270 0.000 0.000 0.463 82 Y N -0.250 120.160 120.300 0.183 0.000 2.468 82 Y HA 0.140 4.688 4.550 -0.003 0.000 0.268 82 Y C 1.942 178.029 175.900 0.310 0.000 1.177 82 Y CA -0.346 57.884 58.100 0.216 0.000 1.265 82 Y CB -0.478 38.105 38.460 0.205 0.000 1.103 82 Y HN 0.245 8.525 8.280 0.000 0.000 0.522 83 H N 0.064 119.308 119.070 0.290 0.000 2.352 83 H HA -0.193 4.361 4.556 -0.003 0.000 0.299 83 H C 2.250 177.728 175.328 0.250 0.000 1.097 83 H CA 1.427 57.657 56.048 0.303 0.000 1.311 83 H CB 0.328 30.174 29.762 0.139 0.000 1.377 83 H HN 0.378 8.658 8.280 0.000 0.000 0.504 84 S N 0.163 115.993 115.700 0.217 0.000 2.507 84 S HA -0.073 4.395 4.470 -0.003 0.000 0.235 84 S C 1.954 176.612 174.600 0.095 0.000 0.988 84 S CA 0.712 58.955 58.200 0.073 0.000 0.944 84 S CB -0.341 62.871 63.200 0.021 0.000 0.762 84 S HN 0.423 8.733 8.310 0.000 0.000 0.526 85 L N 0.638 121.977 121.223 0.194 0.000 2.418 85 L HA 0.209 4.547 4.340 -0.003 0.000 0.218 85 L C 2.979 179.893 176.870 0.073 0.000 1.125 85 L CA 0.574 55.493 54.840 0.132 0.000 0.835 85 L CB -0.718 41.512 42.059 0.285 0.000 0.953 85 L HN 0.412 8.642 8.230 0.000 0.000 0.454 86 A N 1.325 124.293 122.820 0.246 0.000 1.892 86 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 86 A C -0.111 177.307 177.584 -0.275 0.000 1.188 86 A CA 1.784 53.989 52.037 0.280 0.000 0.631 86 A CB -1.728 17.690 19.000 0.698 0.000 0.822 86 A HN 0.265 8.415 8.150 0.000 0.000 0.447 87 P HA -0.143 4.277 4.420 0.000 0.000 0.219 87 P C 1.456 178.314 177.300 -0.737 0.000 1.146 87 P CA 1.007 63.441 63.100 -1.109 0.000 0.808 87 P CB -0.133 31.240 31.700 -0.545 0.000 0.779 88 M N -2.553 116.669 119.600 -0.630 0.000 2.358 88 M HA -0.119 4.359 4.480 -0.003 0.000 0.264 88 M C 1.240 176.964 176.300 -0.959 0.000 1.064 88 M CA 1.718 56.559 55.300 -0.764 0.000 1.093 88 M CB -1.289 30.772 32.600 -0.898 0.000 1.401 88 M HN 0.102 8.392 8.290 0.000 0.000 0.440 89 Y N -1.551 118.517 120.300 -0.387 0.000 2.522 89 Y HA -0.044 4.503 4.550 -0.004 0.000 0.277 89 Y C 2.123 177.889 175.900 -0.223 0.000 1.104 89 Y CA 0.096 57.928 58.100 -0.446 0.000 1.260 89 Y CB -0.962 37.352 38.460 -0.244 0.000 1.151 89 Y HN 0.312 8.592 8.280 0.000 0.000 0.539 90 Y N 0.237 120.547 120.300 0.017 0.000 2.523 90 Y HA 0.278 4.826 4.550 -0.002 0.000 0.279 90 Y C 0.982 176.879 175.900 -0.004 0.000 1.139 90 Y CA -1.166 56.952 58.100 0.030 0.000 1.296 90 Y CB -0.656 37.850 38.460 0.076 0.000 1.045 90 Y HN -0.200 8.080 8.280 0.000 0.000 0.538 91 R N 1.360 121.829 120.500 -0.052 0.000 2.522 91 R HA 0.314 4.652 4.340 -0.003 0.000 0.284 91 R C 1.378 177.678 176.300 0.000 0.000 1.032 91 R CA 1.473 57.564 56.100 -0.015 0.000 1.049 91 R CB -0.179 30.039 30.300 -0.138 0.000 0.956 91 R HN 0.745 9.015 8.270 0.000 0.000 0.422 92 G N 2.068 110.899 108.800 0.052 0.000 2.253 92 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.251 92 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.251 92 G C 0.145 175.103 174.900 0.097 0.000 0.998 92 G CA 0.080 45.211 45.100 0.051 0.000 0.621 92 G HN 0.947 9.237 8.290 0.000 0.000 0.524 93 A N -0.226 122.670 122.820 0.127 0.000 2.440 93 A HA 0.641 4.960 4.320 -0.003 0.000 0.251 93 A C 1.125 178.810 177.584 0.168 0.000 1.089 93 A CA 1.119 53.260 52.037 0.173 0.000 0.779 93 A CB 0.423 19.541 19.000 0.196 0.000 1.022 93 A HN 0.376 8.526 8.150 0.000 0.000 0.492 94 Q N 0.471 120.399 119.800 0.214 0.000 2.398 94 Q HA 0.390 4.728 4.340 -0.003 0.000 0.204 94 Q C 0.434 176.531 176.000 0.162 0.000 0.932 94 Q CA 1.335 57.246 55.803 0.179 0.000 0.916 94 Q CB 0.300 29.159 28.738 0.203 0.000 1.024 94 Q HN 0.914 9.184 8.270 0.000 0.000 0.504 95 A N -0.718 122.244 122.820 0.236 0.000 2.587 95 A HA 0.891 5.209 4.320 -0.003 0.000 0.293 95 A C -1.590 176.096 177.584 0.171 0.000 1.087 95 A CA -0.299 51.852 52.037 0.190 0.000 0.692 95 A CB 1.398 20.559 19.000 0.268 0.000 1.291 95 A HN 0.066 8.216 8.150 0.000 0.000 0.407 96 A N 0.555 123.435 122.820 0.101 0.000 2.475 96 A HA 0.796 5.115 4.320 -0.003 0.000 0.301 96 A C -1.114 176.479 177.584 0.015 0.000 1.059 96 A CA -0.408 51.667 52.037 0.063 0.000 0.710 96 A CB 0.908 19.928 19.000 0.032 0.000 1.288 96 A HN 0.844 8.994 8.150 0.000 0.000 0.408 97 I N 1.992 122.547 120.570 -0.024 0.000 2.382 97 I HA 0.372 4.540 4.170 -0.003 0.000 0.286 97 I C -0.740 175.353 176.117 -0.041 0.000 1.002 97 I CA -0.919 60.341 61.300 -0.066 0.000 1.135 97 I CB 1.798 39.685 38.000 -0.188 0.000 1.288 97 I HN 0.275 8.485 8.210 0.000 0.000 0.448 98 V N 7.308 127.231 119.914 0.016 0.000 2.383 98 V HA 0.320 4.438 4.120 -0.003 0.000 0.275 98 V C 0.175 176.342 176.094 0.121 0.000 1.036 98 V CA -0.559 61.769 62.300 0.046 0.000 0.889 98 V CB 1.609 33.508 31.823 0.128 0.000 0.985 98 V HN 0.417 8.607 8.190 0.000 0.000 0.459 99 V N 6.397 126.368 119.914 0.095 0.000 2.513 99 V HA 0.586 4.704 4.120 -0.003 0.000 0.299 99 V C -0.500 175.734 176.094 0.233 0.000 1.035 99 V CA -0.651 61.713 62.300 0.107 0.000 0.889 99 V CB 1.340 33.178 31.823 0.025 0.000 0.988 99 V HN 0.870 9.060 8.190 0.000 0.000 0.440 100 Y N 0.969 121.357 120.300 0.146 0.000 2.662 100 Y HA 0.839 5.387 4.550 -0.004 0.000 0.335 100 Y C -0.813 175.158 175.900 0.119 0.000 1.066 100 Y CA -1.768 56.426 58.100 0.158 0.000 1.116 100 Y CB 1.362 39.963 38.460 0.236 0.000 1.308 100 Y HN 0.522 8.802 8.280 0.000 0.000 0.502 101 D N 1.470 121.980 120.400 0.183 0.000 2.349 101 D HA 0.183 4.821 4.640 -0.003 0.000 0.232 101 D C 0.796 177.184 176.300 0.147 0.000 1.071 101 D CA -0.673 53.366 54.000 0.065 0.000 0.832 101 D CB 1.162 42.024 40.800 0.102 0.000 1.086 101 D HN 0.790 9.160 8.370 0.000 0.000 0.504 102 I N 1.543 122.122 120.570 0.015 0.000 2.850 102 I HA -0.101 4.067 4.170 -0.003 0.000 0.266 102 I C 1.382 177.559 176.117 0.099 0.000 1.257 102 I CA 1.362 62.728 61.300 0.110 0.000 1.465 102 I CB -0.449 37.580 38.000 0.048 0.000 1.091 102 I HN 0.344 8.554 8.210 0.000 0.000 0.467 103 T N -1.935 112.665 114.554 0.076 0.000 3.129 103 T HA 0.095 4.443 4.350 -0.003 0.000 0.251 103 T C 0.633 175.378 174.700 0.075 0.000 1.117 103 T CA -0.164 61.972 62.100 0.061 0.000 1.034 103 T CB -0.457 68.436 68.868 0.042 0.000 0.968 103 T HN 0.434 8.674 8.240 0.000 0.000 0.526 104 N N 1.118 119.885 118.700 0.113 0.000 2.577 104 N HA 0.172 4.910 4.740 -0.003 0.000 0.275 104 N C 0.311 175.904 175.510 0.139 0.000 1.091 104 N CA -0.422 52.695 53.050 0.112 0.000 0.843 104 N CB 1.960 40.518 38.487 0.117 0.000 1.295 104 N HN 0.369 8.749 8.380 0.000 0.000 0.530 105 E N 2.229 122.489 120.200 0.100 0.000 2.153 105 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 105 E C 0.496 177.167 176.600 0.119 0.000 0.988 105 E CA 1.308 57.776 56.400 0.113 0.000 0.811 105 E CB 0.339 30.084 29.700 0.075 0.000 0.746 105 E HN 0.657 9.017 8.360 0.000 0.000 0.466 106 E N 0.115 120.364 120.200 0.082 0.000 2.110 106 E HA -0.180 4.169 4.350 -0.003 0.000 0.193 106 E C 2.205 178.850 176.600 0.076 0.000 0.988 106 E CA 1.377 57.809 56.400 0.053 0.000 0.804 106 E CB -0.065 29.660 29.700 0.042 0.000 0.745 106 E HN 0.303 8.663 8.360 0.000 0.000 0.458 107 S N 0.489 116.270 115.700 0.136 0.000 2.399 107 S HA -0.183 4.286 4.470 -0.003 0.000 0.231 107 S C 1.880 176.612 174.600 0.220 0.000 1.022 107 S CA 0.626 58.939 58.200 0.189 0.000 0.983 107 S CB -0.374 62.967 63.200 0.236 0.000 0.803 107 S HN 0.302 8.612 8.310 0.000 0.000 0.480 108 F N 3.111 123.027 119.950 -0.056 0.000 2.113 108 F HA 0.184 4.709 4.527 -0.004 0.000 0.297 108 F C 2.543 178.159 175.800 -0.306 0.000 1.103 108 F CA 0.625 58.397 58.000 -0.381 0.000 1.248 108 F CB -1.146 37.499 39.000 -0.593 0.000 0.999 108 F HN 0.287 8.587 8.300 0.000 0.000 0.475 109 A N 0.461 123.125 122.820 -0.260 0.000 1.908 109 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 109 A C 2.260 179.702 177.584 -0.237 0.000 1.181 109 A CA 2.007 53.843 52.037 -0.335 0.000 0.627 109 A CB -0.836 18.056 19.000 -0.180 0.000 0.818 109 A HN 0.397 8.547 8.150 0.000 0.000 0.445 110 R N 0.139 120.579 120.500 -0.100 0.000 2.096 110 R HA -0.023 4.316 4.340 -0.003 0.000 0.235 110 R C 2.131 178.442 176.300 0.019 0.000 1.127 110 R CA 1.881 57.946 56.100 -0.059 0.000 0.968 110 R CB -0.871 29.451 30.300 0.036 0.000 0.861 110 R HN 0.400 8.670 8.270 0.000 0.000 0.440 111 A N 0.827 123.699 122.820 0.087 0.000 1.908 111 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 111 A C 1.947 179.561 177.584 0.050 0.000 1.181 111 A CA 1.838 53.986 52.037 0.185 0.000 0.627 111 A CB -0.443 18.680 19.000 0.205 0.000 0.818 111 A HN 0.422 8.572 8.150 0.000 0.000 0.445 112 K N -0.270 119.992 120.400 -0.229 0.000 2.097 112 K HA -0.119 4.199 4.320 -0.003 0.000 0.206 112 K C 1.555 178.114 176.600 -0.069 0.000 1.049 112 K CA 1.325 57.477 56.287 -0.226 0.000 0.933 112 K CB -0.236 31.937 32.500 -0.545 0.000 0.717 112 K HN 0.413 8.663 8.250 0.000 0.000 0.442 113 N N 0.119 118.749 118.700 -0.118 0.000 2.270 113 N HA -0.121 4.618 4.740 -0.003 0.000 0.181 113 N C 1.487 176.942 175.510 -0.092 0.000 1.016 113 N CA 0.977 53.947 53.050 -0.134 0.000 0.870 113 N CB -0.189 38.166 38.487 -0.221 0.000 0.979 113 N HN 0.319 8.699 8.380 0.000 0.000 0.431 114 W N 1.155 122.438 121.300 -0.028 0.000 2.358 114 W HA -0.088 4.569 4.660 -0.004 0.000 0.303 114 W C 2.224 178.729 176.519 -0.023 0.000 1.208 114 W CA 0.314 57.652 57.345 -0.012 0.000 1.274 114 W CB -0.436 29.027 29.460 0.005 0.000 1.138 114 W HN -0.187 7.993 8.180 0.000 0.000 0.515 115 V N 0.826 120.880 119.914 0.233 0.000 2.332 115 V HA -0.343 3.775 4.120 -0.003 0.000 0.248 115 V C 2.108 178.247 176.094 0.074 0.000 1.055 115 V CA 1.980 64.364 62.300 0.140 0.000 1.038 115 V CB -0.822 31.099 31.823 0.164 0.000 0.651 115 V HN 0.190 8.380 8.190 0.000 0.000 0.450 116 K N -0.205 120.230 120.400 0.057 0.000 2.057 116 K HA -0.251 4.068 4.320 -0.003 0.000 0.207 116 K C 2.245 178.855 176.600 0.015 0.000 1.049 116 K CA 1.851 58.150 56.287 0.020 0.000 0.931 116 K CB -0.205 32.294 32.500 -0.001 0.000 0.714 116 K HN 0.580 8.830 8.250 0.000 0.000 0.440 117 E N 1.218 121.438 120.200 0.033 0.000 2.051 117 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 117 E C 2.002 178.573 176.600 -0.048 0.000 0.991 117 E CA 0.963 57.387 56.400 0.040 0.000 0.799 117 E CB -0.011 29.766 29.700 0.129 0.000 0.748 117 E HN 0.199 8.559 8.360 0.000 0.000 0.449 118 L N 0.429 121.597 121.223 -0.092 0.000 2.046 118 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 118 L C 2.749 179.563 176.870 -0.092 0.000 1.077 118 L CA 1.444 56.161 54.840 -0.204 0.000 0.747 118 L CB -0.418 41.556 42.059 -0.142 0.000 0.896 118 L HN 0.230 8.460 8.230 0.000 0.000 0.432 119 Q N -0.538 119.239 119.800 -0.039 0.000 2.170 119 Q HA -0.242 4.096 4.340 -0.003 0.000 0.203 119 Q C 2.282 178.275 176.000 -0.012 0.000 0.976 119 Q CA 1.510 57.300 55.803 -0.022 0.000 0.858 119 Q CB -0.110 28.618 28.738 -0.015 0.000 0.907 119 Q HN 0.405 8.675 8.270 0.000 0.000 0.433 120 R N -0.350 120.146 120.500 -0.006 0.000 2.140 120 R HA -0.046 4.292 4.340 -0.003 0.000 0.213 120 R C 1.421 177.738 176.300 0.029 0.000 1.059 120 R CA 0.939 57.045 56.100 0.011 0.000 1.000 120 R CB 0.484 30.794 30.300 0.015 0.000 0.910 120 R HN 0.113 8.383 8.270 0.000 0.000 0.455 121 Q N -0.937 118.886 119.800 0.037 0.000 2.245 121 Q HA 0.342 4.681 4.340 -0.003 0.000 0.250 121 Q C 0.041 176.137 176.000 0.160 0.000 0.830 121 Q CA 0.405 56.276 55.803 0.114 0.000 0.950 121 Q CB 1.584 30.451 28.738 0.215 0.000 1.124 121 Q HN 0.270 8.540 8.270 0.000 0.000 0.502 122 A N 1.027 123.875 122.820 0.048 0.000 2.240 122 A HA 0.499 4.817 4.320 -0.003 0.000 0.292 122 A C 0.252 177.883 177.584 0.078 0.000 1.121 122 A CA -0.315 51.778 52.037 0.092 0.000 0.851 122 A CB 0.305 19.271 19.000 -0.057 0.000 1.167 122 A HN 0.093 8.243 8.150 0.000 0.000 0.503 123 S N 1.669 117.420 115.700 0.085 0.000 2.552 123 S HA 0.171 4.640 4.470 -0.003 0.000 0.289 123 S C -1.445 173.176 174.600 0.035 0.000 1.304 123 S CA -0.181 58.054 58.200 0.058 0.000 1.063 123 S CB 0.329 63.566 63.200 0.061 0.000 0.848 123 S HN 0.599 8.909 8.310 0.000 0.000 0.499 124 P HA -0.042 4.378 4.420 0.000 0.000 0.226 124 P C 0.236 177.541 177.300 0.008 0.000 1.153 124 P CA 0.835 63.942 63.100 0.013 0.000 0.777 124 P CB 0.128 31.835 31.700 0.011 0.000 0.794 125 N N -0.331 118.376 118.700 0.013 0.000 2.235 125 N HA 0.110 4.848 4.740 -0.003 0.000 0.209 125 N C 0.760 176.275 175.510 0.008 0.000 1.122 125 N CA -0.398 52.656 53.050 0.006 0.000 0.845 125 N CB 0.443 38.933 38.487 0.005 0.000 1.004 125 N HN 0.266 8.646 8.380 0.000 0.000 0.499 126 I N 1.597 122.178 120.570 0.018 0.000 2.815 126 I HA -0.093 4.075 4.170 -0.003 0.000 0.291 126 I C -0.217 175.906 176.117 0.010 0.000 1.209 126 I CA 0.102 61.418 61.300 0.026 0.000 1.431 126 I CB 0.744 38.764 38.000 0.033 0.000 1.351 126 I HN -0.276 7.934 8.210 0.000 0.000 0.585 127 V N 8.775 128.696 119.914 0.011 0.000 2.407 127 V HA 0.321 4.439 4.120 -0.003 0.000 0.278 127 V C 0.193 176.295 176.094 0.014 0.000 1.037 127 V CA -0.303 61.995 62.300 -0.003 0.000 0.900 127 V CB 1.122 32.928 31.823 -0.029 0.000 0.983 127 V HN 0.430 8.620 8.190 0.000 0.000 0.459 128 I N 4.410 124.985 120.570 0.007 0.000 2.406 128 I HA 0.715 4.883 4.170 -0.003 0.000 0.290 128 I C 0.317 176.447 176.117 0.022 0.000 0.999 128 I CA -0.430 60.880 61.300 0.017 0.000 1.124 128 I CB 1.787 39.796 38.000 0.015 0.000 1.289 128 I HN 0.649 8.859 8.210 0.000 0.000 0.441 129 A N 6.376 129.209 122.820 0.023 0.000 2.320 129 A HA 0.841 5.159 4.320 -0.003 0.000 0.334 129 A C -1.150 176.485 177.584 0.086 0.000 1.147 129 A CA -0.511 51.545 52.037 0.033 0.000 0.820 129 A CB 1.465 20.444 19.000 -0.035 0.000 1.218 129 A HN 0.616 8.766 8.150 0.000 0.000 0.482 130 L N 1.629 122.958 121.223 0.176 0.000 2.343 130 L HA 0.610 4.948 4.340 -0.003 0.000 0.278 130 L C -0.004 177.062 176.870 0.328 0.000 0.996 130 L CA 0.107 55.135 54.840 0.313 0.000 0.831 130 L CB 1.765 44.089 42.059 0.440 0.000 1.232 130 L HN 0.604 8.834 8.230 0.000 0.000 0.413 131 S N 3.499 119.311 115.700 0.187 0.000 2.433 131 S HA 0.719 5.187 4.470 -0.003 0.000 0.310 131 S C 0.194 174.708 174.600 -0.143 0.000 1.097 131 S CA -0.239 57.967 58.200 0.010 0.000 1.103 131 S CB 0.741 63.895 63.200 -0.077 0.000 0.992 131 S HN 0.925 9.235 8.310 0.000 0.000 0.469 132 G N 4.399 113.055 108.800 -0.240 0.000 2.663 132 G HA2 0.254 4.212 3.960 -0.003 0.000 0.320 132 G HA3 0.254 4.212 3.960 -0.003 0.000 0.320 132 G C -0.059 174.592 174.900 -0.415 0.000 0.937 132 G CA -0.591 44.039 45.100 -0.783 0.000 1.332 132 G HN 0.706 8.996 8.290 0.000 0.000 0.461 133 N N 1.191 119.660 118.700 -0.385 0.000 2.434 133 N HA 0.271 5.009 4.740 -0.003 0.000 0.266 133 N C 0.728 176.160 175.510 -0.131 0.000 1.223 133 N CA -0.456 52.483 53.050 -0.185 0.000 0.972 133 N CB 0.450 38.869 38.487 -0.112 0.000 1.207 133 N HN 0.466 8.846 8.380 0.000 0.000 0.525 134 K N -0.859 119.490 120.400 -0.085 0.000 3.167 134 K HA -0.193 4.125 4.320 -0.003 0.000 0.272 134 K C 0.164 176.725 176.600 -0.065 0.000 1.137 134 K CA 0.591 56.840 56.287 -0.063 0.000 0.800 134 K CB -2.092 30.392 32.500 -0.026 0.000 1.253 134 K HN 0.516 8.766 8.250 0.000 0.000 0.497 135 A N 1.437 124.208 122.820 -0.080 0.000 2.172 135 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 135 A C 1.880 179.426 177.584 -0.063 0.000 1.154 135 A CA 1.520 53.519 52.037 -0.062 0.000 0.701 135 A CB -0.235 18.724 19.000 -0.068 0.000 0.789 135 A HN 0.615 8.765 8.150 0.000 0.000 0.465 136 D N 0.178 120.530 120.400 -0.081 0.000 2.310 136 D HA -0.115 4.523 4.640 -0.003 0.000 0.212 136 D C 1.010 177.276 176.300 -0.057 0.000 0.965 136 D CA 0.628 54.580 54.000 -0.080 0.000 0.879 136 D CB -0.270 40.462 40.800 -0.113 0.000 0.921 136 D HN 0.502 8.872 8.370 0.000 0.000 0.510 137 L N 0.664 121.861 121.223 -0.043 0.000 2.851 137 L HA 0.331 4.669 4.340 -0.003 0.000 0.237 137 L C 2.098 178.960 176.870 -0.014 0.000 1.257 137 L CA -0.329 54.496 54.840 -0.024 0.000 1.061 137 L CB 0.206 42.256 42.059 -0.015 0.000 1.372 137 L HN -0.047 8.183 8.230 0.000 0.000 0.493 138 A N 1.270 124.079 122.820 -0.018 0.000 2.076 138 A HA -0.208 4.111 4.320 -0.003 0.000 0.220 138 A C 2.079 179.661 177.584 -0.004 0.000 1.160 138 A CA 1.661 53.693 52.037 -0.008 0.000 0.653 138 A CB -0.513 18.476 19.000 -0.018 0.000 0.801 138 A HN 0.733 8.883 8.150 0.000 0.000 0.455 139 N N -0.339 118.356 118.700 -0.008 0.000 2.573 139 N HA -0.122 4.616 4.740 -0.003 0.000 0.187 139 N C 0.583 176.095 175.510 0.002 0.000 1.107 139 N CA 1.047 54.095 53.050 -0.004 0.000 0.918 139 N CB -0.135 38.348 38.487 -0.007 0.000 0.966 139 N HN 0.529 8.909 8.380 0.000 0.000 0.448 140 K N 0.430 120.833 120.400 0.006 0.000 2.564 140 K HA 0.158 4.476 4.320 -0.003 0.000 0.205 140 K C -0.051 176.560 176.600 0.018 0.000 1.053 140 K CA -0.526 55.768 56.287 0.012 0.000 1.072 140 K CB 1.001 33.509 32.500 0.013 0.000 0.822 140 K HN 0.074 8.324 8.250 0.000 0.000 0.497 141 R N 0.909 121.420 120.500 0.019 0.000 2.583 141 R HA -0.033 4.305 4.340 -0.003 0.000 0.274 141 R C 0.384 176.699 176.300 0.025 0.000 0.998 141 R CA 0.665 56.781 56.100 0.027 0.000 1.081 141 R CB 0.518 30.836 30.300 0.030 0.000 0.940 141 R HN 0.266 8.536 8.270 0.000 0.000 0.413 142 A N 4.303 127.140 122.820 0.028 0.000 2.390 142 A HA 0.223 4.541 4.320 -0.003 0.000 0.225 142 A C -0.514 177.062 177.584 -0.014 0.000 1.232 142 A CA -0.165 51.883 52.037 0.018 0.000 0.964 142 A CB 0.829 19.849 19.000 0.034 0.000 1.064 142 A HN 0.383 8.533 8.150 0.000 0.000 0.525 143 V N 2.023 121.913 119.914 -0.039 0.000 2.376 143 V HA 0.226 4.344 4.120 -0.003 0.000 0.287 143 V C -0.793 175.241 176.094 -0.100 0.000 1.015 143 V CA -1.089 61.102 62.300 -0.181 0.000 0.834 143 V CB 1.481 33.067 31.823 -0.395 0.000 1.001 143 V HN 0.468 8.658 8.190 0.000 0.000 0.428 144 D N 3.017 123.366 120.400 -0.086 0.000 2.458 144 D HA -0.047 4.591 4.640 -0.003 0.000 0.243 144 D C 0.895 177.220 176.300 0.043 0.000 1.146 144 D CA 0.032 54.038 54.000 0.011 0.000 0.877 144 D CB 0.906 41.711 40.800 0.009 0.000 1.176 144 D HN 0.456 8.826 8.370 0.000 0.000 0.461 145 F N 3.876 123.850 119.950 0.040 0.000 2.065 145 F HA -0.285 4.240 4.527 -0.003 0.000 0.298 145 F C 2.372 178.243 175.800 0.118 0.000 1.112 145 F CA 1.897 59.982 58.000 0.142 0.000 1.212 145 F CB -0.074 39.011 39.000 0.143 0.000 0.975 145 F HN 0.436 8.736 8.300 0.000 0.000 0.476 146 Q N 0.856 120.772 119.800 0.192 0.000 2.167 146 Q HA -0.226 4.113 4.340 -0.003 0.000 0.202 146 Q C 2.175 178.146 176.000 -0.049 0.000 0.970 146 Q CA 2.056 57.906 55.803 0.078 0.000 0.855 146 Q CB -0.565 28.264 28.738 0.151 0.000 0.911 146 Q HN 0.687 8.957 8.270 0.000 0.000 0.438 147 E N -0.928 119.245 120.200 -0.045 0.000 2.077 147 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 147 E C 1.693 178.243 176.600 -0.084 0.000 0.989 147 E CA 1.107 57.482 56.400 -0.042 0.000 0.800 147 E CB -0.226 29.460 29.700 -0.024 0.000 0.746 147 E HN 0.448 8.808 8.360 0.000 0.000 0.452 148 A N 0.726 123.381 122.820 -0.276 0.000 1.930 148 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 148 A C 2.117 179.290 177.584 -0.685 0.000 1.175 148 A CA 1.682 53.446 52.037 -0.456 0.000 0.627 148 A CB -0.592 17.938 19.000 -0.784 0.000 0.815 148 A HN 0.325 8.475 8.150 0.000 0.000 0.443 149 Q N 0.341 119.723 119.800 -0.697 0.000 2.084 149 Q HA -0.110 4.228 4.340 -0.003 0.000 0.202 149 Q C 2.147 178.034 176.000 -0.189 0.000 0.978 149 Q CA 2.304 57.855 55.803 -0.421 0.000 0.844 149 Q CB -0.455 28.136 28.738 -0.246 0.000 0.898 149 Q HN 0.542 8.812 8.270 0.000 0.000 0.426 150 S N -0.522 115.107 115.700 -0.119 0.000 2.368 150 S HA -0.152 4.316 4.470 -0.003 0.000 0.225 150 S C 1.513 176.084 174.600 -0.047 0.000 1.030 150 S CA 1.090 59.260 58.200 -0.049 0.000 0.999 150 S CB -0.656 62.537 63.200 -0.011 0.000 0.844 150 S HN 0.616 8.926 8.310 0.000 0.000 0.459 151 Y N 2.625 122.852 120.300 -0.123 0.000 2.128 151 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 151 Y C 2.393 178.223 175.900 -0.116 0.000 1.154 151 Y CA 1.204 59.236 58.100 -0.113 0.000 1.149 151 Y CB -0.879 37.523 38.460 -0.096 0.000 0.976 151 Y HN 0.195 8.475 8.280 0.000 0.000 0.505 152 A N 0.251 122.884 122.820 -0.312 0.000 1.902 152 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 152 A C 1.937 179.384 177.584 -0.228 0.000 1.181 152 A CA 2.005 53.860 52.037 -0.302 0.000 0.623 152 A CB -0.915 18.018 19.000 -0.112 0.000 0.818 152 A HN 0.570 8.720 8.150 0.000 0.000 0.443 153 D N 0.301 120.611 120.400 -0.150 0.000 2.117 153 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 153 D C 1.206 177.431 176.300 -0.126 0.000 0.987 153 D CA 1.405 55.347 54.000 -0.097 0.000 0.829 153 D CB -0.431 40.337 40.800 -0.054 0.000 0.961 153 D HN 0.377 8.747 8.370 0.000 0.000 0.460 154 D N 0.008 120.308 120.400 -0.167 0.000 2.264 154 D HA -0.048 4.590 4.640 -0.003 0.000 0.208 154 D C 1.038 177.221 176.300 -0.195 0.000 0.966 154 D CA 0.589 54.497 54.000 -0.153 0.000 0.864 154 D CB -0.117 40.605 40.800 -0.130 0.000 0.933 154 D HN 0.225 8.595 8.370 0.000 0.000 0.499 155 N N -0.164 118.359 118.700 -0.296 0.000 2.204 155 N HA -0.018 4.720 4.740 -0.003 0.000 0.219 155 N C -0.269 175.133 175.510 -0.181 0.000 1.151 155 N CA 0.035 52.918 53.050 -0.278 0.000 0.867 155 N CB 0.899 39.099 38.487 -0.477 0.000 1.043 155 N HN -0.203 8.177 8.380 0.000 0.000 0.516 156 S N 0.720 116.337 115.700 -0.139 0.000 3.706 156 S HA -0.153 4.316 4.470 -0.003 0.000 0.363 156 S C -0.210 174.350 174.600 -0.067 0.000 0.999 156 S CA 0.293 58.443 58.200 -0.083 0.000 1.143 156 S CB -1.612 61.552 63.200 -0.061 0.000 0.902 156 S HN 0.291 8.601 8.310 0.000 0.000 0.476 157 L N 1.299 122.477 121.223 -0.074 0.000 2.334 157 L HA 0.676 5.014 4.340 -0.003 0.000 0.276 157 L C 0.234 177.125 176.870 0.034 0.000 1.014 157 L CA -1.162 53.665 54.840 -0.021 0.000 0.815 157 L CB 1.316 43.362 42.059 -0.021 0.000 1.268 157 L HN 0.298 8.528 8.230 0.000 0.000 0.428 158 L N 3.093 124.349 121.223 0.054 0.000 2.369 158 L HA 0.347 4.685 4.340 -0.003 0.000 0.279 158 L C -0.855 176.111 176.870 0.160 0.000 1.108 158 L CA 0.501 55.386 54.840 0.075 0.000 0.852 158 L CB 0.146 42.223 42.059 0.029 0.000 1.169 158 L HN 0.386 8.616 8.230 0.000 0.000 0.452 159 F N 6.902 126.855 119.950 0.006 0.000 2.458 159 F HA 0.772 5.296 4.527 -0.005 0.000 0.336 159 F C -0.806 175.012 175.800 0.031 0.000 1.114 159 F CA -1.033 56.980 58.000 0.023 0.000 0.987 159 F CB 1.364 40.365 39.000 0.002 0.000 1.130 159 F HN 0.494 8.794 8.300 0.000 0.000 0.458 160 M N 4.416 123.662 119.600 -0.590 0.000 2.484 160 M HA 0.311 4.789 4.480 -0.003 0.000 0.289 160 M C -0.988 174.864 176.300 -0.747 0.000 1.206 160 M CA -0.729 54.169 55.300 -0.671 0.000 0.892 160 M CB 2.784 35.225 32.600 -0.265 0.000 1.712 160 M HN 0.519 8.809 8.290 0.000 0.000 0.462 161 E N 1.710 121.589 120.200 -0.536 0.000 2.331 161 E HA 0.432 4.780 4.350 -0.003 0.000 0.272 161 E C -0.503 175.992 176.600 -0.175 0.000 1.036 161 E CA -0.063 56.188 56.400 -0.249 0.000 0.864 161 E CB 1.450 31.127 29.700 -0.039 0.000 1.035 161 E HN 0.668 9.028 8.360 0.000 0.000 0.408 162 T N -1.087 113.378 114.554 -0.149 0.000 2.883 162 T HA 0.516 4.864 4.350 -0.003 0.000 0.296 162 T C -0.568 174.069 174.700 -0.105 0.000 1.117 162 T CA -0.940 61.091 62.100 -0.114 0.000 1.006 162 T CB 1.820 70.628 68.868 -0.100 0.000 1.191 162 T HN 0.216 8.456 8.240 0.000 0.000 0.508 163 S N -0.210 115.431 115.700 -0.099 0.000 2.789 163 S HA 0.590 5.058 4.470 -0.003 0.000 0.286 163 S C 1.169 175.687 174.600 -0.136 0.000 1.153 163 S CA -0.146 57.978 58.200 -0.127 0.000 1.084 163 S CB 0.583 63.691 63.200 -0.153 0.000 1.036 163 S HN 1.148 9.458 8.310 0.000 0.000 0.484 164 A N 4.912 127.668 122.820 -0.106 0.000 1.978 164 A HA -0.074 4.244 4.320 -0.003 0.000 0.220 164 A C 1.982 179.337 177.584 -0.382 0.000 1.170 164 A CA 1.812 53.804 52.037 -0.074 0.000 0.636 164 A CB -0.450 18.626 19.000 0.128 0.000 0.810 164 A HN 0.817 8.967 8.150 0.000 0.000 0.448 165 K N -0.495 119.429 120.400 -0.793 0.000 2.057 165 K HA -0.132 4.187 4.320 -0.003 0.000 0.206 165 K C 1.952 178.158 176.600 -0.656 0.000 1.050 165 K CA 1.902 57.313 56.287 -1.460 0.000 0.935 165 K CB -0.195 31.625 32.500 -1.133 0.000 0.715 165 K HN 0.598 8.848 8.250 0.000 0.000 0.439 166 T N -2.848 111.486 114.554 -0.367 0.000 3.037 166 T HA 0.054 4.403 4.350 -0.003 0.000 0.251 166 T C 0.977 175.592 174.700 -0.142 0.000 1.079 166 T CA 0.761 62.734 62.100 -0.212 0.000 1.067 166 T CB 0.027 68.800 68.868 -0.158 0.000 0.948 166 T HN 0.390 8.630 8.240 0.000 0.000 0.496 167 S N 0.163 115.783 115.700 -0.133 0.000 2.659 167 S HA -0.245 4.224 4.470 -0.003 0.000 0.264 167 S C 0.305 174.873 174.600 -0.054 0.000 1.310 167 S CA 0.595 58.754 58.200 -0.070 0.000 1.262 167 S CB -2.773 60.399 63.200 -0.047 0.000 1.548 167 S HN 0.917 9.227 8.310 0.000 0.000 0.657 168 M N 2.472 122.027 119.600 -0.075 0.000 2.336 168 M HA 0.128 4.606 4.480 -0.003 0.000 0.371 168 M C 0.657 176.925 176.300 -0.054 0.000 1.542 168 M CA 1.654 56.914 55.300 -0.066 0.000 0.959 168 M CB -0.456 32.095 32.600 -0.083 0.000 2.033 168 M HN 0.444 8.734 8.290 0.000 0.000 0.472 169 N N 2.084 120.760 118.700 -0.038 0.000 2.778 169 N HA -0.184 4.554 4.740 -0.003 0.000 0.249 169 N C 0.508 176.016 175.510 -0.003 0.000 1.069 169 N CA 1.090 54.120 53.050 -0.033 0.000 0.831 169 N CB -1.628 36.818 38.487 -0.070 0.000 1.142 169 N HN 0.585 8.965 8.380 0.000 0.000 0.573 170 V N 0.430 120.362 119.914 0.031 0.000 2.283 170 V HA -0.175 3.943 4.120 -0.003 0.000 0.243 170 V C 2.205 178.408 176.094 0.181 0.000 1.039 170 V CA 2.268 64.634 62.300 0.110 0.000 1.016 170 V CB -0.495 31.395 31.823 0.111 0.000 0.650 170 V HN 0.439 8.629 8.190 0.000 0.000 0.449 171 N N 0.206 119.000 118.700 0.157 0.000 2.166 171 N HA -0.200 4.538 4.740 -0.003 0.000 0.186 171 N C 1.690 177.284 175.510 0.140 0.000 1.019 171 N CA 1.510 54.681 53.050 0.201 0.000 0.856 171 N CB -0.079 38.506 38.487 0.163 0.000 0.993 171 N HN 0.481 8.861 8.380 0.000 0.000 0.426 172 E N 0.250 120.499 120.200 0.083 0.000 2.077 172 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 172 E C 1.905 178.525 176.600 0.032 0.000 0.989 172 E CA 0.795 57.227 56.400 0.052 0.000 0.800 172 E CB -0.199 29.512 29.700 0.017 0.000 0.746 172 E HN 0.478 8.838 8.360 0.000 0.000 0.452 173 I N -0.577 119.988 120.570 -0.008 0.000 2.286 173 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 173 I C 1.337 177.381 176.117 -0.121 0.000 1.104 173 I CA 0.887 62.129 61.300 -0.097 0.000 1.397 173 I CB 0.073 37.961 38.000 -0.186 0.000 1.072 173 I HN 0.057 8.267 8.210 0.000 0.000 0.417 174 F N 0.123 119.946 119.950 -0.212 0.000 2.186 174 F HA -0.230 4.295 4.527 -0.002 0.000 0.299 174 F C 2.424 178.289 175.800 0.108 0.000 1.090 174 F CA 1.216 59.062 58.000 -0.256 0.000 1.307 174 F CB -0.428 37.808 39.000 -1.274 0.000 1.019 174 F HN 0.042 8.342 8.300 0.000 0.000 0.489 175 M N -0.397 119.359 119.600 0.260 0.000 2.200 175 M HA -0.047 4.431 4.480 -0.003 0.000 0.265 175 M C 2.507 178.910 176.300 0.173 0.000 1.066 175 M CA 1.385 56.861 55.300 0.293 0.000 1.127 175 M CB -1.671 31.061 32.600 0.219 0.000 1.379 175 M HN 0.175 8.465 8.290 0.000 0.000 0.420 176 A N 0.513 123.393 122.820 0.100 0.000 1.930 176 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 176 A C 2.251 179.849 177.584 0.024 0.000 1.175 176 A CA 1.180 53.245 52.037 0.046 0.000 0.627 176 A CB -0.765 18.247 19.000 0.019 0.000 0.815 176 A HN 0.430 8.580 8.150 0.000 0.000 0.443 177 I N -0.236 120.356 120.570 0.037 0.000 2.179 177 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 177 I C 2.970 179.029 176.117 -0.097 0.000 1.088 177 I CA 1.119 62.417 61.300 -0.003 0.000 1.357 177 I CB -0.331 37.706 38.000 0.062 0.000 1.051 177 I HN 0.345 8.555 8.210 0.000 0.000 0.409 178 A N 0.817 123.613 122.820 -0.041 0.000 1.933 178 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 178 A C 2.241 179.717 177.584 -0.180 0.000 1.175 178 A CA 1.519 53.399 52.037 -0.262 0.000 0.628 178 A CB -0.458 18.508 19.000 -0.058 0.000 0.814 178 A HN 0.364 8.514 8.150 0.000 0.000 0.444 179 K N -0.573 119.793 120.400 -0.056 0.000 2.283 179 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 179 K C 0.962 177.521 176.600 -0.069 0.000 1.048 179 K CA 0.828 57.089 56.287 -0.044 0.000 0.948 179 K CB 0.005 32.505 32.500 0.000 0.000 0.742 179 K HN 0.189 8.439 8.250 0.000 0.000 0.458 180 K N 0.811 121.157 120.400 -0.090 0.000 2.372 180 K HA 0.198 4.516 4.320 -0.003 0.000 0.200 180 K C 0.337 176.866 176.600 -0.119 0.000 1.022 180 K CA -0.017 56.220 56.287 -0.083 0.000 1.125 180 K CB 0.268 32.733 32.500 -0.060 0.000 0.855 180 K HN 0.116 8.366 8.250 0.000 0.000 0.524 181 L N 3.663 124.770 121.223 -0.194 0.000 2.416 181 L HA 0.116 4.454 4.340 -0.003 0.000 0.272 181 L C -1.806 174.982 176.870 -0.136 0.000 1.161 181 L CA -1.653 53.057 54.840 -0.217 0.000 0.845 181 L CB 0.184 42.008 42.059 -0.392 0.000 1.119 181 L HN -0.069 8.161 8.230 0.000 0.000 0.464 182 P HA -0.055 4.365 4.420 0.000 0.000 0.264 182 P C -0.557 176.709 177.300 -0.056 0.000 1.179 182 P CA 0.046 63.111 63.100 -0.059 0.000 0.763 182 P CB 0.685 32.360 31.700 -0.041 0.000 0.806 183 K N 2.303 122.679 120.400 -0.040 0.000 3.099 183 K HA 0.190 4.508 4.320 -0.003 0.000 0.197 183 K C -0.735 175.853 176.600 -0.020 0.000 1.114 183 K CA -0.456 55.811 56.287 -0.033 0.000 1.024 183 K CB -0.107 32.370 32.500 -0.039 0.000 0.711 183 K HN 0.470 8.720 8.250 0.000 0.000 0.432 184 N N 0.000 118.690 118.700 -0.016 0.000 1.763 184 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 184 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 184 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 184 N HN 0.000 8.380 8.380 0.000 0.000 0.667