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 2gfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 2 I N 1.867 122.435 120.570 -0.003 0.000 2.440 2 I HA 0.322 4.516 4.170 0.040 0.000 0.294 2 I C 0.311 176.427 176.117 -0.001 0.000 0.995 2 I CA -0.803 60.493 61.300 -0.007 0.000 1.306 2 I CB 1.249 39.236 38.000 -0.022 0.000 1.407 2 I HN 0.063 8.273 8.210 0.000 0.000 0.501 3 Q N 6.185 125.989 119.800 0.006 0.000 2.256 3 Q HA 0.447 4.812 4.340 0.040 0.000 0.254 3 Q C -0.700 175.308 176.000 0.014 0.000 0.916 3 Q CA -0.558 55.255 55.803 0.017 0.000 0.932 3 Q CB 1.947 30.700 28.738 0.024 0.000 1.207 3 Q HN 0.414 8.684 8.270 0.000 0.000 0.426 4 M N 1.983 121.594 119.600 0.018 0.000 2.129 4 M HA 0.306 4.810 4.480 0.040 0.000 0.348 4 M C -0.296 176.030 176.300 0.044 0.000 1.116 4 M CA -0.361 54.944 55.300 0.009 0.000 1.022 4 M CB 1.011 33.601 32.600 -0.016 0.000 1.599 4 M HN 0.289 8.579 8.290 0.000 0.000 0.449 5 T N 3.547 118.133 114.554 0.054 0.000 2.756 5 T HA 0.425 4.799 4.350 0.040 0.000 0.290 5 T C -0.143 174.616 174.700 0.098 0.000 0.985 5 T CA -0.470 61.674 62.100 0.073 0.000 0.955 5 T CB 1.235 70.144 68.868 0.069 0.000 0.930 5 T HN 0.573 8.813 8.240 0.000 0.000 0.451 6 Q N 2.425 122.291 119.800 0.110 0.000 2.266 6 Q HA 0.671 5.035 4.340 0.040 0.000 0.261 6 Q C -0.903 175.176 176.000 0.133 0.000 0.985 6 Q CA -0.676 55.218 55.803 0.152 0.000 0.873 6 Q CB 1.064 29.903 28.738 0.168 0.000 1.306 6 Q HN 0.773 9.043 8.270 0.000 0.000 0.447 7 S N 2.874 118.665 115.700 0.151 0.000 2.541 7 S HA 0.701 5.195 4.470 0.040 0.000 0.271 7 S C -2.911 171.751 174.600 0.103 0.000 1.133 7 S CA -1.279 56.985 58.200 0.107 0.000 0.876 7 S CB 2.063 65.316 63.200 0.087 0.000 1.105 7 S HN 0.528 8.838 8.310 0.000 0.000 0.470 8 P HA 0.393 4.813 4.420 0.000 0.000 0.282 8 P C 0.348 177.680 177.300 0.052 0.000 1.259 8 P CA -0.603 62.528 63.100 0.053 0.000 0.826 8 P CB 1.245 32.967 31.700 0.037 0.000 1.064 9 S N 0.054 115.779 115.700 0.043 0.000 2.399 9 S HA -0.029 4.465 4.470 0.040 0.000 0.231 9 S C 1.044 175.658 174.600 0.024 0.000 1.022 9 S CA 1.133 59.352 58.200 0.032 0.000 0.983 9 S CB -0.440 62.777 63.200 0.029 0.000 0.803 9 S HN 0.800 9.110 8.310 0.000 0.000 0.480 10 S N -0.144 115.575 115.700 0.032 0.000 2.587 10 S HA 0.729 5.223 4.470 0.040 0.000 0.269 10 S C -1.514 173.114 174.600 0.045 0.000 1.154 10 S CA -1.267 56.957 58.200 0.040 0.000 0.824 10 S CB 1.718 64.941 63.200 0.039 0.000 1.118 10 S HN 0.495 8.805 8.310 0.000 0.000 0.462 11 L N -2.491 118.769 121.223 0.062 0.000 2.724 11 L HA 0.909 5.273 4.340 0.040 0.000 0.258 11 L C -1.235 175.689 176.870 0.090 0.000 0.967 11 L CA -0.678 54.199 54.840 0.061 0.000 0.891 11 L CB 1.504 43.587 42.059 0.040 0.000 1.456 11 L HN 0.620 8.850 8.230 0.000 0.000 0.416 12 S N 0.666 116.421 115.700 0.090 0.000 2.454 12 S HA 0.965 5.459 4.470 0.040 0.000 0.306 12 S C -0.432 174.219 174.600 0.084 0.000 1.100 12 S CA -0.065 58.207 58.200 0.120 0.000 1.087 12 S CB 1.571 64.861 63.200 0.150 0.000 1.019 12 S HN 1.082 9.392 8.310 0.000 0.000 0.480 13 A N 2.330 125.195 122.820 0.076 0.000 2.449 13 A HA 0.782 5.127 4.320 0.040 0.000 0.302 13 A C -0.184 177.414 177.584 0.024 0.000 1.048 13 A CA -0.721 51.338 52.037 0.037 0.000 0.708 13 A CB 1.250 20.259 19.000 0.015 0.000 1.274 13 A HN 0.627 8.777 8.150 0.000 0.000 0.410 14 S N 1.109 116.812 115.700 0.005 0.000 2.592 14 S HA 0.444 4.938 4.470 0.040 0.000 0.271 14 S C 0.466 175.051 174.600 -0.024 0.000 1.326 14 S CA -0.482 57.709 58.200 -0.015 0.000 1.024 14 S CB 0.310 63.499 63.200 -0.018 0.000 0.921 14 S HN 0.550 8.860 8.310 0.000 0.000 0.527 15 L N 1.527 122.729 121.223 -0.035 0.000 2.483 15 L HA 0.280 4.644 4.340 0.040 0.000 0.275 15 L C 1.715 178.561 176.870 -0.041 0.000 1.220 15 L CA 0.621 55.439 54.840 -0.036 0.000 0.833 15 L CB -0.403 41.631 42.059 -0.041 0.000 1.102 15 L HN 1.042 9.272 8.230 0.000 0.000 0.490 16 G N 0.828 109.599 108.800 -0.048 0.000 2.284 16 G HA2 -0.240 3.744 3.960 0.040 0.000 0.247 16 G HA3 -0.240 3.744 3.960 0.040 0.000 0.247 16 G C 0.312 175.177 174.900 -0.059 0.000 1.012 16 G CA 0.014 45.083 45.100 -0.052 0.000 0.618 16 G HN 0.643 8.933 8.290 0.000 0.000 0.521 17 E N 0.331 120.498 120.200 -0.055 0.000 2.371 17 E HA 0.445 4.819 4.350 0.040 0.000 0.257 17 E C 0.574 177.125 176.600 -0.082 0.000 1.134 17 E CA -0.589 55.777 56.400 -0.057 0.000 0.919 17 E CB 0.752 30.427 29.700 -0.041 0.000 1.025 17 E HN 0.368 8.728 8.360 0.000 0.000 0.438 18 R N 0.956 121.408 120.500 -0.080 0.000 2.349 18 R HA 0.373 4.737 4.340 0.040 0.000 0.299 18 R C -1.375 174.865 176.300 -0.100 0.000 1.027 18 R CA -0.383 55.656 56.100 -0.101 0.000 0.958 18 R CB 0.848 31.097 30.300 -0.085 0.000 1.047 18 R HN 0.222 8.492 8.270 0.000 0.000 0.468 19 V N 2.858 122.691 119.914 -0.135 0.000 2.638 19 V HA 0.358 4.502 4.120 0.040 0.000 0.306 19 V C -0.934 175.063 176.094 -0.161 0.000 1.052 19 V CA -0.669 61.550 62.300 -0.136 0.000 0.885 19 V CB 2.293 34.019 31.823 -0.161 0.000 0.999 19 V HN 0.839 9.029 8.190 0.000 0.000 0.424 20 S N 5.835 121.458 115.700 -0.128 0.000 2.596 20 S HA 0.694 5.188 4.470 0.040 0.000 0.318 20 S C -0.610 173.919 174.600 -0.119 0.000 1.097 20 S CA -0.497 57.623 58.200 -0.134 0.000 1.080 20 S CB 0.986 64.137 63.200 -0.082 0.000 0.991 20 S HN 0.508 8.818 8.310 0.000 0.000 0.471 21 L N 2.948 124.052 121.223 -0.198 0.000 2.322 21 L HA 0.643 5.007 4.340 0.040 0.000 0.279 21 L C -0.011 176.879 176.870 0.034 0.000 1.036 21 L CA -0.529 54.248 54.840 -0.104 0.000 0.807 21 L CB 1.612 43.536 42.059 -0.224 0.000 1.226 21 L HN 0.505 8.735 8.230 0.000 0.000 0.433 22 T N -0.019 114.674 114.554 0.231 0.000 2.861 22 T HA 0.469 4.843 4.350 0.040 0.000 0.287 22 T C -0.868 174.081 174.700 0.415 0.000 1.003 22 T CA -0.473 61.820 62.100 0.323 0.000 0.977 22 T CB 1.708 70.683 68.868 0.179 0.000 0.996 22 T HN 0.493 8.733 8.240 0.000 0.000 0.448 23 c N 2.475 121.346 118.600 0.451 0.000 2.441 23 c HA 0.667 5.261 4.570 0.040 0.000 0.318 23 c C -0.034 174.210 174.090 0.256 0.000 1.222 23 c CA -0.791 55.696 56.329 0.263 0.000 1.474 23 c CB 0.922 43.449 42.510 0.029 0.000 2.125 23 c HN 0.859 9.089 8.230 0.000 0.000 0.479 24 R N 2.065 122.664 120.500 0.164 0.000 2.562 24 R HA 0.762 5.126 4.340 0.040 0.000 0.298 24 R C -0.603 175.752 176.300 0.092 0.000 0.961 24 R CA -0.266 55.930 56.100 0.160 0.000 0.881 24 R CB 1.865 32.236 30.300 0.117 0.000 1.159 24 R HN 0.783 9.053 8.270 0.000 0.000 0.450 25 A N 0.775 123.653 122.820 0.097 0.000 2.325 25 A HA 0.297 4.641 4.320 0.040 0.000 0.333 25 A C 0.943 178.551 177.584 0.040 0.000 1.155 25 A CA -0.613 51.442 52.037 0.030 0.000 0.814 25 A CB 1.244 20.237 19.000 -0.011 0.000 1.206 25 A HN 0.862 9.012 8.150 0.000 0.000 0.482 26 S N 0.575 116.288 115.700 0.020 0.000 2.481 26 S HA 0.013 4.507 4.470 0.040 0.000 0.231 26 S C 0.563 175.172 174.600 0.015 0.000 0.996 26 S CA 1.042 59.254 58.200 0.020 0.000 0.942 26 S CB -0.460 62.748 63.200 0.014 0.000 0.768 26 S HN 0.984 9.294 8.310 0.000 0.000 0.520 27 Q N -0.870 118.936 119.800 0.010 0.000 2.522 27 Q HA 0.434 4.799 4.340 0.040 0.000 0.285 27 Q C -1.522 174.479 176.000 0.001 0.000 0.982 27 Q CA -1.060 54.745 55.803 0.004 0.000 0.805 27 Q CB 0.628 29.363 28.738 -0.006 0.000 1.457 27 Q HN -0.057 8.213 8.270 0.000 0.000 0.394 28 E N 1.746 121.947 120.200 0.000 0.000 2.568 28 E HA -0.032 4.342 4.350 0.040 0.000 0.262 28 E C 0.291 176.864 176.600 -0.046 0.000 0.961 28 E CA 0.795 57.193 56.400 -0.003 0.000 0.945 28 E CB 0.455 30.146 29.700 -0.015 0.000 0.924 28 E HN 0.641 9.001 8.360 0.000 0.000 0.467 29 I N -0.684 119.856 120.570 -0.050 0.000 4.338 29 I HA 0.133 4.327 4.170 0.040 0.000 0.329 29 I C 0.052 176.044 176.117 -0.208 0.000 1.378 29 I CA -0.484 60.727 61.300 -0.149 0.000 1.170 29 I CB 0.311 38.192 38.000 -0.197 0.000 1.206 29 I HN 0.177 8.387 8.210 0.000 0.000 0.432 30 S N 2.203 117.841 115.700 -0.103 0.000 3.491 30 S HA -0.185 4.309 4.470 0.040 0.000 0.371 30 S C 1.460 176.046 174.600 -0.023 0.000 0.980 30 S CA 0.956 59.092 58.200 -0.108 0.000 1.204 30 S CB -1.999 61.034 63.200 -0.278 0.000 0.915 30 S HN 1.477 9.787 8.310 0.000 0.000 0.482 31 G N -0.668 108.237 108.800 0.175 0.000 2.189 31 G HA2 -0.366 3.618 3.960 0.040 0.000 0.267 31 G HA3 -0.366 3.618 3.960 0.040 0.000 0.267 31 G C -0.130 174.880 174.900 0.185 0.000 0.975 31 G CA 0.451 45.718 45.100 0.278 0.000 0.644 31 G HN 0.681 8.971 8.290 0.000 0.000 0.537 32 Y N 0.295 120.371 120.300 -0.374 0.000 2.594 32 Y HA 0.634 5.208 4.550 0.040 0.000 0.344 32 Y C 0.555 175.945 175.900 -0.850 0.000 1.185 32 Y CA -1.275 56.266 58.100 -0.932 0.000 1.565 32 Y CB 0.332 38.084 38.460 -1.180 0.000 1.415 32 Y HN 0.241 8.521 8.280 0.000 0.000 0.488 33 L N 2.020 123.088 121.223 -0.259 0.000 2.526 33 L HA 0.539 4.903 4.340 0.040 0.000 0.263 33 L C -0.935 175.944 176.870 0.015 0.000 0.943 33 L CA -0.154 54.551 54.840 -0.225 0.000 0.859 33 L CB 2.102 43.827 42.059 -0.558 0.000 1.313 33 L HN 0.250 8.480 8.230 0.000 0.000 0.406 34 S N 3.269 118.950 115.700 -0.032 0.000 2.607 34 S HA 0.700 5.195 4.470 0.040 0.000 0.303 34 S C -1.597 172.928 174.600 -0.126 0.000 1.086 34 S CA -0.334 57.880 58.200 0.023 0.000 0.995 34 S CB 1.628 64.833 63.200 0.008 0.000 1.084 34 S HN 0.581 8.891 8.310 0.000 0.000 0.507 35 W N 2.261 123.634 121.300 0.121 0.000 2.554 35 W HA 0.606 5.288 4.660 0.036 0.000 0.324 35 W C -0.990 175.610 176.519 0.135 0.000 1.018 35 W CA -0.551 56.887 57.345 0.155 0.000 1.243 35 W CB 0.777 30.329 29.460 0.152 0.000 1.345 35 W HN 0.342 8.522 8.180 0.000 0.000 0.441 36 L N 2.729 124.192 121.223 0.401 0.000 2.319 36 L HA 0.676 5.040 4.340 0.040 0.000 0.267 36 L C -0.253 176.734 176.870 0.194 0.000 1.011 36 L CA -1.436 53.547 54.840 0.239 0.000 0.818 36 L CB 1.631 43.810 42.059 0.200 0.000 1.316 36 L HN 0.384 8.614 8.230 0.000 0.000 0.432 37 Q N 0.891 120.682 119.800 -0.015 0.000 2.330 37 Q HA 0.395 4.759 4.340 0.040 0.000 0.269 37 Q C -1.148 174.739 176.000 -0.189 0.000 1.022 37 Q CA -0.760 54.852 55.803 -0.318 0.000 0.796 37 Q CB 2.430 30.833 28.738 -0.559 0.000 1.271 37 Q HN 0.594 8.864 8.270 0.000 0.000 0.450 38 Q N 3.108 122.813 119.800 -0.159 0.000 2.421 38 Q HA 0.233 4.597 4.340 0.040 0.000 0.242 38 Q C -0.991 174.911 176.000 -0.164 0.000 1.024 38 Q CA -0.590 55.157 55.803 -0.094 0.000 0.891 38 Q CB 0.859 29.609 28.738 0.020 0.000 1.222 38 Q HN 0.498 8.768 8.270 0.000 0.000 0.483 39 K N 4.192 124.506 120.400 -0.142 0.000 2.336 39 K HA 0.069 4.414 4.320 0.040 0.000 0.262 39 K C -1.841 174.684 176.600 -0.127 0.000 0.992 39 K CA -1.287 54.918 56.287 -0.137 0.000 0.927 39 K CB 0.533 32.988 32.500 -0.075 0.000 0.956 39 K HN 0.375 8.625 8.250 0.000 0.000 0.495 40 P HA -0.161 4.259 4.420 0.000 0.000 0.220 40 P C -0.249 177.027 177.300 -0.039 0.000 1.144 40 P CA 1.279 64.321 63.100 -0.095 0.000 0.800 40 P CB 0.084 31.766 31.700 -0.030 0.000 0.772 41 D N -2.258 118.123 120.400 -0.031 0.000 2.319 41 D HA 0.106 4.770 4.640 0.040 0.000 0.230 41 D C 1.440 177.722 176.300 -0.030 0.000 1.094 41 D CA 0.400 54.388 54.000 -0.020 0.000 0.856 41 D CB -0.760 40.033 40.800 -0.012 0.000 0.915 41 D HN 0.219 8.589 8.370 0.000 0.000 0.517 42 G N -0.204 108.569 108.800 -0.044 0.000 2.258 42 G HA2 -0.282 3.702 3.960 0.040 0.000 0.233 42 G HA3 -0.282 3.702 3.960 0.040 0.000 0.233 42 G C 0.555 175.420 174.900 -0.058 0.000 1.006 42 G CA 0.153 45.223 45.100 -0.050 0.000 0.620 42 G HN 0.444 8.734 8.290 0.000 0.000 0.511 43 T N 2.218 116.742 114.554 -0.050 0.000 2.822 43 T HA 0.382 4.756 4.350 0.040 0.000 0.288 43 T C 0.761 175.425 174.700 -0.060 0.000 0.991 43 T CA 0.591 62.662 62.100 -0.049 0.000 1.176 43 T CB 0.609 69.453 68.868 -0.040 0.000 0.951 43 T HN 0.372 8.612 8.240 0.000 0.000 0.526 44 I N 3.740 124.276 120.570 -0.055 0.000 2.428 44 I HA 0.453 4.647 4.170 0.040 0.000 0.296 44 I C 0.442 176.538 176.117 -0.035 0.000 0.985 44 I CA -0.515 60.755 61.300 -0.050 0.000 1.260 44 I CB 1.229 39.198 38.000 -0.051 0.000 1.389 44 I HN 0.363 8.573 8.210 0.000 0.000 0.484 45 K N 6.699 127.082 120.400 -0.028 0.000 2.619 45 K HA 0.304 4.648 4.320 0.040 0.000 0.251 45 K C -1.038 175.557 176.600 -0.008 0.000 0.987 45 K CA -0.744 55.527 56.287 -0.026 0.000 0.844 45 K CB 1.870 34.346 32.500 -0.041 0.000 1.237 45 K HN 0.607 8.857 8.250 0.000 0.000 0.447 46 R N 3.713 124.214 120.500 0.002 0.000 2.491 46 R HA 0.103 4.467 4.340 0.040 0.000 0.283 46 R C 0.386 176.703 176.300 0.029 0.000 1.072 46 R CA -0.208 55.912 56.100 0.034 0.000 1.048 46 R CB 0.584 30.893 30.300 0.015 0.000 0.983 46 R HN 0.480 8.750 8.270 0.000 0.000 0.450 47 L N 4.417 125.673 121.223 0.055 0.000 2.435 47 L HA 0.374 4.738 4.340 0.040 0.000 0.195 47 L C 0.438 177.353 176.870 0.075 0.000 1.072 47 L CA 0.902 55.733 54.840 -0.016 0.000 0.833 47 L CB 0.075 42.048 42.059 -0.142 0.000 1.081 47 L HN 0.586 8.816 8.230 0.000 0.000 0.485 48 I N -0.807 119.866 120.570 0.172 0.000 2.647 48 I HA 0.265 4.459 4.170 0.040 0.000 0.295 48 I C -1.165 175.101 176.117 0.248 0.000 1.078 48 I CA -0.957 60.451 61.300 0.180 0.000 1.048 48 I CB 2.211 40.350 38.000 0.232 0.000 1.239 48 I HN 0.047 8.257 8.210 0.000 0.000 0.421 49 Y N 3.328 123.685 120.300 0.096 0.000 2.602 49 Y HA 0.772 5.346 4.550 0.039 0.000 0.342 49 Y C 0.479 176.458 175.900 0.131 0.000 1.029 49 Y CA -1.403 56.740 58.100 0.072 0.000 1.080 49 Y CB 1.180 39.607 38.460 -0.054 0.000 1.284 49 Y HN 0.715 8.995 8.280 0.000 0.000 0.485 50 A N 0.726 123.749 122.820 0.338 0.000 2.791 50 A HA 0.052 4.396 4.320 0.040 0.000 0.292 50 A C 1.602 179.279 177.584 0.155 0.000 1.487 50 A CA 1.917 54.080 52.037 0.209 0.000 0.760 50 A CB -2.235 16.844 19.000 0.132 0.000 1.031 50 A HN 2.766 10.916 8.150 0.000 0.000 0.503 51 A N -2.738 120.205 122.820 0.205 0.000 3.310 51 A HA -0.232 4.112 4.320 0.040 0.000 0.240 51 A C 2.146 179.887 177.584 0.261 0.000 0.530 51 A CA 2.933 55.143 52.037 0.289 0.000 1.129 51 A CB -2.211 17.029 19.000 0.400 0.000 1.333 51 A HN 2.581 10.730 8.150 0.000 0.000 0.674 52 S N -3.045 112.726 115.700 0.118 0.000 2.911 52 S HA 0.401 4.896 4.470 0.040 0.000 0.261 52 S C 0.120 174.690 174.600 -0.049 0.000 1.021 52 S CA 0.841 59.080 58.200 0.064 0.000 1.222 52 S CB -0.000 63.239 63.200 0.065 0.000 1.171 52 S HN 0.891 9.201 8.310 0.000 0.000 0.669 53 T N 3.824 118.251 114.554 -0.211 0.000 2.728 53 T HA 0.534 4.908 4.350 0.040 0.000 0.296 53 T C -0.277 174.188 174.700 -0.391 0.000 0.940 53 T CA -0.288 61.570 62.100 -0.404 0.000 1.013 53 T CB 0.719 69.089 68.868 -0.829 0.000 0.912 53 T HN 0.144 8.384 8.240 0.000 0.000 0.484 54 L N 3.698 124.832 121.223 -0.148 0.000 2.439 54 L HA 0.192 4.557 4.340 0.040 0.000 0.269 54 L C 1.010 177.919 176.870 0.065 0.000 1.179 54 L CA 0.384 55.213 54.840 -0.019 0.000 0.828 54 L CB 0.319 42.398 42.059 0.033 0.000 1.106 54 L HN 0.600 8.830 8.230 0.000 0.000 0.467 55 D N 0.145 120.634 120.400 0.149 0.000 2.354 55 D HA 0.160 4.824 4.640 0.040 0.000 0.247 55 D C -0.074 176.297 176.300 0.117 0.000 1.138 55 D CA -0.049 54.081 54.000 0.217 0.000 0.958 55 D CB 1.124 42.014 40.800 0.149 0.000 1.144 55 D HN 0.637 9.007 8.370 0.000 0.000 0.458 56 S N -0.846 114.912 115.700 0.096 0.000 2.579 56 S HA 0.346 4.840 4.470 0.040 0.000 0.275 56 S C 1.294 175.922 174.600 0.047 0.000 1.345 56 S CA 0.057 58.295 58.200 0.063 0.000 1.031 56 S CB 1.294 64.523 63.200 0.047 0.000 0.892 56 S HN 0.797 9.107 8.310 0.000 0.000 0.529 57 G N 0.274 109.101 108.800 0.045 0.000 2.220 57 G HA2 -0.254 3.730 3.960 0.040 0.000 0.269 57 G HA3 -0.254 3.730 3.960 0.040 0.000 0.269 57 G C 0.099 175.030 174.900 0.052 0.000 0.977 57 G CA 0.165 45.290 45.100 0.042 0.000 0.634 57 G HN 1.205 9.495 8.290 0.000 0.000 0.539 58 V N 2.665 122.612 119.914 0.055 0.000 2.455 58 V HA 0.371 4.515 4.120 0.040 0.000 0.273 58 V C -1.198 174.971 176.094 0.126 0.000 1.045 58 V CA -1.259 61.076 62.300 0.059 0.000 0.976 58 V CB 1.141 32.972 31.823 0.013 0.000 0.993 58 V HN 0.147 8.337 8.190 0.000 0.000 0.475 59 P HA -0.001 4.419 4.420 0.000 0.000 0.264 59 P C 0.468 177.901 177.300 0.222 0.000 1.179 59 P CA -0.032 63.201 63.100 0.221 0.000 0.763 59 P CB 0.525 32.413 31.700 0.314 0.000 0.806 60 K N 2.469 122.938 120.400 0.115 0.000 2.442 60 K HA -0.140 4.204 4.320 0.040 0.000 0.198 60 K C 1.639 178.266 176.600 0.044 0.000 1.044 60 K CA 0.920 57.254 56.287 0.078 0.000 0.948 60 K CB -0.233 32.290 32.500 0.039 0.000 0.762 60 K HN 0.407 8.657 8.250 0.000 0.000 0.472 61 R N -0.865 119.631 120.500 -0.007 0.000 2.323 61 R HA 0.053 4.417 4.340 0.040 0.000 0.198 61 R C -0.503 175.620 176.300 -0.295 0.000 0.988 61 R CA 0.247 56.244 56.100 -0.171 0.000 1.041 61 R CB -0.129 30.009 30.300 -0.270 0.000 0.926 61 R HN -0.089 8.181 8.270 0.000 0.000 0.476 62 F N 1.123 121.051 119.950 -0.037 0.000 2.480 62 F HA 0.457 5.007 4.527 0.039 0.000 0.329 62 F C 0.037 175.802 175.800 -0.057 0.000 1.091 62 F CA -0.526 57.437 58.000 -0.061 0.000 0.972 62 F CB 2.180 41.164 39.000 -0.027 0.000 1.150 62 F HN 0.097 8.397 8.300 0.000 0.000 0.467 63 S N 0.748 116.513 115.700 0.108 0.000 2.542 63 S HA 0.783 5.277 4.470 0.040 0.000 0.276 63 S C -0.879 173.720 174.600 -0.001 0.000 1.148 63 S CA -0.914 57.313 58.200 0.045 0.000 0.886 63 S CB 1.233 64.441 63.200 0.013 0.000 1.109 63 S HN 0.967 9.277 8.310 0.000 0.000 0.458 64 G N 0.714 109.537 108.800 0.038 0.000 2.471 64 G HA2 0.810 4.794 3.960 0.040 0.000 0.332 64 G HA3 0.810 4.794 3.960 0.040 0.000 0.332 64 G C -0.552 174.400 174.900 0.086 0.000 1.176 64 G CA -0.501 44.647 45.100 0.079 0.000 0.949 64 G HN 1.735 10.025 8.290 0.000 0.000 0.488 65 S N -0.338 115.430 115.700 0.114 0.000 2.588 65 S HA 0.730 5.224 4.470 0.040 0.000 0.269 65 S C -1.160 173.466 174.600 0.043 0.000 1.157 65 S CA -1.065 57.172 58.200 0.061 0.000 0.824 65 S CB 2.404 65.613 63.200 0.015 0.000 1.126 65 S HN 0.725 9.035 8.310 0.000 0.000 0.464 66 R N 0.258 120.723 120.500 -0.058 0.000 2.621 66 R HA 0.679 5.043 4.340 0.040 0.000 0.292 66 R C -1.468 174.725 176.300 -0.179 0.000 0.969 66 R CA -0.503 55.446 56.100 -0.252 0.000 0.887 66 R CB 2.112 32.186 30.300 -0.377 0.000 1.180 66 R HN 0.791 9.061 8.270 0.000 0.000 0.450 67 S N 1.851 117.435 115.700 -0.193 0.000 2.389 67 S HA 0.384 4.878 4.470 0.040 0.000 0.201 67 S C 0.329 174.856 174.600 -0.122 0.000 1.422 67 S CA 0.082 58.215 58.200 -0.112 0.000 1.216 67 S CB 1.261 64.425 63.200 -0.060 0.000 1.130 67 S HN 1.044 9.354 8.310 0.000 0.000 0.465 68 G N 3.391 112.113 108.800 -0.130 0.000 2.574 68 G HA2 -0.393 3.591 3.960 0.040 0.000 0.301 68 G HA3 -0.393 3.591 3.960 0.040 0.000 0.301 68 G C 1.349 176.168 174.900 -0.135 0.000 1.166 68 G CA 0.826 45.866 45.100 -0.099 0.000 0.971 68 G HN 1.203 9.493 8.290 0.000 0.000 0.542 69 S N 0.596 116.259 115.700 -0.061 0.000 2.406 69 S HA 0.139 4.633 4.470 0.040 0.000 0.228 69 S C 0.663 175.268 174.600 0.009 0.000 1.020 69 S CA 1.533 59.734 58.200 0.001 0.000 0.965 69 S CB -0.068 63.157 63.200 0.040 0.000 0.798 69 S HN 0.617 8.927 8.310 0.000 0.000 0.488 70 D N 1.529 121.903 120.400 -0.043 0.000 2.383 70 D HA 0.359 5.023 4.640 0.040 0.000 0.252 70 D C -1.134 175.124 176.300 -0.069 0.000 1.166 70 D CA 0.332 54.343 54.000 0.020 0.000 0.879 70 D CB 0.202 41.016 40.800 0.023 0.000 1.164 70 D HN 0.350 8.720 8.370 0.000 0.000 0.462 71 Y N 0.660 121.060 120.300 0.167 0.000 2.341 71 Y HA 0.372 4.946 4.550 0.041 0.000 0.338 71 Y C 0.124 176.247 175.900 0.373 0.000 0.965 71 Y CA -0.599 57.651 58.100 0.250 0.000 1.108 71 Y CB 1.625 40.223 38.460 0.230 0.000 1.180 71 Y HN 0.121 8.401 8.280 0.000 0.000 0.458 72 S N 4.243 120.166 115.700 0.371 0.000 2.519 72 S HA 0.465 4.960 4.470 0.040 0.000 0.309 72 S C -1.375 173.167 174.600 -0.097 0.000 1.100 72 S CA -0.631 57.663 58.200 0.157 0.000 1.059 72 S CB 1.280 64.508 63.200 0.047 0.000 1.008 72 S HN 0.514 8.824 8.310 0.000 0.000 0.478 73 L N 3.551 124.449 121.223 -0.542 0.000 2.289 73 L HA 0.671 5.036 4.340 0.040 0.000 0.285 73 L C -0.429 176.203 176.870 -0.396 0.000 1.049 73 L CA 0.508 54.900 54.840 -0.746 0.000 0.804 73 L CB 1.183 42.361 42.059 -1.467 0.000 1.195 73 L HN 0.588 8.818 8.230 0.000 0.000 0.428 74 T N 6.612 121.020 114.554 -0.244 0.000 2.812 74 T HA 0.574 4.948 4.350 0.040 0.000 0.282 74 T C -0.269 174.303 174.700 -0.213 0.000 0.990 74 T CA -0.111 61.872 62.100 -0.195 0.000 0.960 74 T CB 0.809 69.597 68.868 -0.134 0.000 0.948 74 T HN 0.444 8.684 8.240 0.000 0.000 0.438 75 I N 3.612 124.015 120.570 -0.278 0.000 2.371 75 I HA 0.253 4.447 4.170 0.040 0.000 0.282 75 I C 0.579 176.516 176.117 -0.299 0.000 1.031 75 I CA -0.727 60.316 61.300 -0.428 0.000 1.180 75 I CB 1.078 38.785 38.000 -0.488 0.000 1.336 75 I HN 0.600 8.810 8.210 0.000 0.000 0.467 76 S N 4.188 119.731 115.700 -0.262 0.000 2.448 76 S HA 0.352 4.846 4.470 0.040 0.000 0.279 76 S C 0.299 174.785 174.600 -0.189 0.000 1.195 76 S CA -0.417 57.675 58.200 -0.178 0.000 1.051 76 S CB 1.133 64.251 63.200 -0.136 0.000 0.948 76 S HN 0.840 9.150 8.310 0.000 0.000 0.493 77 S N 3.262 118.871 115.700 -0.151 0.000 3.667 77 S HA -0.156 4.338 4.470 0.040 0.000 0.640 77 S C -0.214 174.295 174.600 -0.152 0.000 0.574 77 S CA -0.553 57.569 58.200 -0.130 0.000 1.432 77 S CB -1.639 61.495 63.200 -0.109 0.000 0.904 77 S HN 0.932 9.242 8.310 0.000 0.000 0.972 78 L N 4.282 125.433 121.223 -0.121 0.000 2.455 78 L HA 0.284 4.648 4.340 0.040 0.000 0.272 78 L C 0.784 177.620 176.870 -0.056 0.000 1.174 78 L CA 0.171 54.954 54.840 -0.096 0.000 0.869 78 L CB 0.404 42.431 42.059 -0.054 0.000 1.130 78 L HN 0.642 8.872 8.230 0.000 0.000 0.474 79 E N 1.600 121.781 120.200 -0.031 0.000 2.222 79 E HA 0.180 4.554 4.350 0.040 0.000 0.267 79 E C 0.814 177.441 176.600 0.046 0.000 0.963 79 E CA -0.157 56.245 56.400 0.003 0.000 0.837 79 E CB 1.831 31.542 29.700 0.018 0.000 1.183 79 E HN 0.653 9.013 8.360 0.000 0.000 0.403 80 S N 1.101 116.821 115.700 0.033 0.000 2.400 80 S HA -0.240 4.254 4.470 0.040 0.000 0.232 80 S C 1.362 176.029 174.600 0.113 0.000 1.025 80 S CA 1.594 59.818 58.200 0.040 0.000 0.993 80 S CB -0.386 62.811 63.200 -0.005 0.000 0.808 80 S HN 0.667 8.977 8.310 0.000 0.000 0.478 81 E N 1.401 121.669 120.200 0.112 0.000 2.472 81 E HA -0.129 4.246 4.350 0.040 0.000 0.200 81 E C 0.202 176.932 176.600 0.217 0.000 1.046 81 E CA 1.012 57.501 56.400 0.148 0.000 0.871 81 E CB -0.352 29.420 29.700 0.119 0.000 0.806 81 E HN 0.426 8.786 8.360 0.000 0.000 0.533 82 D N 0.592 121.144 120.400 0.253 0.000 2.342 82 D HA 0.022 4.686 4.640 0.040 0.000 0.221 82 D C -0.558 175.986 176.300 0.407 0.000 1.101 82 D CA -0.123 54.098 54.000 0.368 0.000 0.837 82 D CB -0.279 40.718 40.800 0.328 0.000 0.938 82 D HN 0.165 8.535 8.370 0.000 0.000 0.508 83 F N 2.319 122.364 119.950 0.159 0.000 2.494 83 F HA 0.378 4.926 4.527 0.034 0.000 0.369 83 F C 0.183 176.042 175.800 0.099 0.000 1.098 83 F CA -0.719 57.355 58.000 0.123 0.000 1.154 83 F CB -0.127 38.908 39.000 0.058 0.000 1.103 83 F HN 0.000 8.300 8.300 0.000 0.000 0.549 84 A N 4.338 127.006 122.820 -0.254 0.000 2.410 84 A HA 0.475 4.819 4.320 0.040 0.000 0.300 84 A C -1.812 175.586 177.584 -0.310 0.000 1.077 84 A CA -0.977 50.812 52.037 -0.415 0.000 0.610 84 A CB 0.501 19.249 19.000 -0.420 0.000 1.371 84 A HN 0.418 8.568 8.150 0.000 0.000 0.510 85 D N -0.023 120.153 120.400 -0.374 0.000 2.192 85 D HA 0.661 5.326 4.640 0.040 0.000 0.246 85 D C -1.548 174.500 176.300 -0.421 0.000 1.042 85 D CA 0.601 54.439 54.000 -0.270 0.000 0.847 85 D CB 0.925 41.606 40.800 -0.198 0.000 1.186 85 D HN 0.318 8.688 8.370 0.000 0.000 0.461 86 Y N 1.361 121.557 120.300 -0.173 0.000 2.393 86 Y HA 0.509 5.086 4.550 0.046 0.000 0.341 86 Y C -0.558 175.295 175.900 -0.078 0.000 0.988 86 Y CA -0.737 57.378 58.100 0.024 0.000 1.078 86 Y CB 1.169 39.710 38.460 0.135 0.000 1.203 86 Y HN 0.276 8.556 8.280 0.000 0.000 0.453 87 Y N 0.902 121.422 120.300 0.367 0.000 2.512 87 Y HA 0.574 5.141 4.550 0.028 0.000 0.348 87 Y C -0.168 175.872 175.900 0.234 0.000 0.990 87 Y CA -1.495 56.776 58.100 0.285 0.000 1.033 87 Y CB 1.644 40.204 38.460 0.167 0.000 1.259 87 Y HN 0.785 9.065 8.280 0.000 0.000 0.461 88 c N 2.207 120.840 118.600 0.054 0.000 2.397 88 c HA 0.926 5.520 4.570 0.040 0.000 0.343 88 c C -1.027 172.940 174.090 -0.205 0.000 1.188 88 c CA -0.916 55.079 56.329 -0.557 0.000 1.992 88 c CB 0.703 42.369 42.510 -1.408 0.000 2.358 88 c HN 0.824 9.054 8.230 0.000 0.000 0.518 89 L N 2.942 123.971 121.223 -0.323 0.000 2.408 89 L HA 0.627 4.991 4.340 0.040 0.000 0.268 89 L C -0.633 176.067 176.870 -0.283 0.000 0.986 89 L CA -0.081 54.540 54.840 -0.365 0.000 0.820 89 L CB 2.088 43.842 42.059 -0.509 0.000 1.303 89 L HN 0.976 9.206 8.230 0.000 0.000 0.411 90 Q N 3.293 122.945 119.800 -0.247 0.000 2.290 90 Q HA 0.434 4.798 4.340 0.040 0.000 0.259 90 Q C -1.266 174.668 176.000 -0.110 0.000 0.941 90 Q CA -0.092 55.591 55.803 -0.200 0.000 0.912 90 Q CB 1.136 29.764 28.738 -0.184 0.000 1.244 90 Q HN 0.602 8.871 8.270 0.000 0.000 0.441 91 Y N 0.631 120.787 120.300 -0.241 0.000 2.699 91 Y HA 0.786 5.360 4.550 0.040 0.000 0.282 91 Y C 0.600 176.496 175.900 -0.007 0.000 1.058 91 Y CA -0.488 57.367 58.100 -0.409 0.000 1.194 91 Y CB 0.012 38.075 38.460 -0.662 0.000 1.193 91 Y HN 0.661 8.941 8.280 0.000 0.000 0.562 92 A N -0.198 122.608 122.820 -0.024 0.000 1.956 92 A HA 0.202 4.547 4.320 0.040 0.000 0.212 92 A C 0.995 178.636 177.584 0.094 0.000 1.188 92 A CA 0.646 52.680 52.037 -0.005 0.000 0.675 92 A CB -0.198 18.705 19.000 -0.162 0.000 0.845 92 A HN 0.340 8.490 8.150 0.000 0.000 0.455 93 S N -0.881 114.900 115.700 0.135 0.000 2.501 93 S HA 0.419 4.914 4.470 0.040 0.000 0.301 93 S C 1.118 175.790 174.600 0.120 0.000 1.096 93 S CA -0.096 58.163 58.200 0.098 0.000 1.063 93 S CB 1.426 64.642 63.200 0.027 0.000 1.042 93 S HN 0.370 8.680 8.310 0.000 0.000 0.494 94 S N 3.327 119.033 115.700 0.009 0.000 2.434 94 S HA -0.100 4.395 4.470 0.040 0.000 0.243 94 S C -1.924 172.415 174.600 -0.434 0.000 1.045 94 S CA 1.275 59.376 58.200 -0.165 0.000 1.019 94 S CB -0.993 62.148 63.200 -0.099 0.000 0.811 94 S HN 0.637 8.947 8.310 0.000 0.000 0.485 95 P HA 0.387 4.807 4.420 0.000 0.000 0.262 95 P C -1.050 176.161 177.300 -0.148 0.000 1.579 95 P CA -0.631 62.309 63.100 -0.267 0.000 1.111 95 P CB 0.293 31.919 31.700 -0.123 0.000 1.386 96 Y N 1.074 121.342 120.300 -0.053 0.000 2.511 96 Y HA 0.383 4.956 4.550 0.039 0.000 0.332 96 Y C 1.463 177.286 175.900 -0.129 0.000 1.177 96 Y CA -0.386 57.651 58.100 -0.106 0.000 1.422 96 Y CB -0.063 38.306 38.460 -0.151 0.000 1.271 96 Y HN 0.241 8.521 8.280 0.000 0.000 0.550 97 T N 0.499 115.059 114.554 0.011 0.000 2.893 97 T HA 0.705 5.080 4.350 0.040 0.000 0.293 97 T C -0.809 173.831 174.700 -0.100 0.000 1.027 97 T CA -0.881 61.213 62.100 -0.010 0.000 0.988 97 T CB 1.163 70.043 68.868 0.020 0.000 1.043 97 T HN 0.218 8.458 8.240 0.000 0.000 0.461 98 F N 0.795 120.749 119.950 0.006 0.000 2.408 98 F HA 0.690 5.249 4.527 0.053 0.000 0.325 98 F C 1.389 177.206 175.800 0.028 0.000 1.082 98 F CA -0.241 57.757 58.000 -0.003 0.000 1.032 98 F CB 1.112 40.098 39.000 -0.024 0.000 1.259 98 F HN 0.952 9.252 8.300 0.000 0.000 0.503 99 G N -0.239 108.747 108.800 0.309 0.000 2.504 99 G HA2 0.391 4.376 3.960 0.040 0.000 0.288 99 G HA3 0.391 4.376 3.960 0.040 0.000 0.288 99 G C 0.945 176.016 174.900 0.284 0.000 1.182 99 G CA -0.292 44.929 45.100 0.201 0.000 0.894 99 G HN 0.913 9.203 8.290 0.000 0.000 0.521 100 G N -0.839 108.075 108.800 0.190 0.000 2.479 100 G HA2 0.385 4.369 3.960 0.040 0.000 0.220 100 G HA3 0.385 4.369 3.960 0.040 0.000 0.220 100 G C 1.102 176.099 174.900 0.161 0.000 1.115 100 G CA 1.115 46.318 45.100 0.171 0.000 0.757 100 G HN 2.072 10.362 8.290 0.000 0.000 0.560 101 G N -2.580 106.266 108.800 0.076 0.000 2.662 101 G HA2 0.221 4.205 3.960 0.040 0.000 0.686 101 G HA3 0.221 4.205 3.960 0.040 0.000 0.686 101 G C -0.599 174.192 174.900 -0.182 0.000 1.271 101 G CA -0.316 44.572 45.100 -0.354 0.000 0.816 101 G HN 0.778 9.068 8.290 0.000 0.000 0.608 102 T N 1.410 115.825 114.554 -0.232 0.000 2.949 102 T HA 0.516 4.890 4.350 0.040 0.000 0.300 102 T C -0.309 174.364 174.700 -0.044 0.000 0.988 102 T CA -0.701 61.371 62.100 -0.047 0.000 0.993 102 T CB 1.448 70.354 68.868 0.063 0.000 0.984 102 T HN 0.574 8.814 8.240 0.000 0.000 0.442 103 K N 2.778 123.165 120.400 -0.022 0.000 2.292 103 K HA 0.398 4.742 4.320 0.040 0.000 0.290 103 K C -0.374 176.273 176.600 0.077 0.000 1.083 103 K CA -0.346 55.946 56.287 0.007 0.000 0.918 103 K CB 0.323 32.835 32.500 0.019 0.000 1.089 103 K HN 0.513 8.763 8.250 0.000 0.000 0.473 104 L N 2.354 123.646 121.223 0.115 0.000 2.265 104 L HA 0.250 4.614 4.340 0.040 0.000 0.288 104 L C -0.225 176.816 176.870 0.285 0.000 1.058 104 L CA -0.081 54.869 54.840 0.183 0.000 0.809 104 L CB 0.639 42.839 42.059 0.235 0.000 1.179 104 L HN 0.553 8.783 8.230 0.000 0.000 0.429 105 E N 6.136 126.497 120.200 0.269 0.000 2.158 105 E HA 0.291 4.665 4.350 0.040 0.000 0.271 105 E C -0.973 175.773 176.600 0.243 0.000 0.911 105 E CA -0.730 55.866 56.400 0.327 0.000 0.767 105 E CB 1.568 31.449 29.700 0.301 0.000 1.120 105 E HN 0.622 8.982 8.360 0.000 0.000 0.405 106 I N 5.320 125.997 120.570 0.178 0.000 2.363 106 I HA 0.004 4.198 4.170 0.040 0.000 0.292 106 I C 0.559 176.705 176.117 0.050 0.000 1.075 106 I CA -0.534 60.806 61.300 0.067 0.000 1.333 106 I CB 0.421 38.393 38.000 -0.046 0.000 1.415 106 I HN 0.385 8.595 8.210 0.000 0.000 0.502 107 L N 8.604 129.868 121.223 0.069 0.000 2.506 107 L HA 0.179 4.543 4.340 0.040 0.000 0.281 107 L C 0.225 176.991 176.870 -0.174 0.000 1.228 107 L CA 0.944 55.825 54.840 0.067 0.000 0.850 107 L CB 0.060 42.162 42.059 0.071 0.000 1.110 107 L HN 0.707 8.937 8.230 0.000 0.000 0.496 108 R N 2.106 122.348 120.500 -0.430 0.000 2.747 108 R HA 0.507 4.871 4.340 0.040 0.000 0.272 108 R C -0.668 175.363 176.300 -0.448 0.000 1.032 108 R CA -0.285 55.465 56.100 -0.583 0.000 0.896 108 R CB 0.771 30.546 30.300 -0.874 0.000 1.253 108 R HN 0.803 9.073 8.270 0.000 0.000 0.461 109 G N -0.161 108.482 108.800 -0.261 0.000 2.544 109 G HA2 0.369 4.353 3.960 0.040 0.000 0.242 109 G HA3 0.369 4.353 3.960 0.040 0.000 0.242 109 G C 0.124 175.044 174.900 0.034 0.000 1.247 109 G CA -0.004 45.050 45.100 -0.076 0.000 0.840 109 G HN 0.661 8.951 8.290 0.000 0.000 0.578 110 G N -0.879 108.015 108.800 0.157 0.000 2.484 110 G HA2 0.588 4.573 3.960 0.040 0.000 0.235 110 G HA3 0.588 4.573 3.960 0.040 0.000 0.235 110 G C 0.033 175.083 174.900 0.249 0.000 1.282 110 G CA 0.658 45.924 45.100 0.277 0.000 0.857 110 G HN 1.440 9.730 8.290 0.000 0.000 0.571 111 A N 0.757 123.794 122.820 0.361 0.000 2.429 111 A HA 0.775 5.119 4.320 0.040 0.000 0.289 111 A C 0.024 177.789 177.584 0.302 0.000 1.043 111 A CA 0.061 52.263 52.037 0.274 0.000 0.722 111 A CB 1.245 20.390 19.000 0.241 0.000 1.243 111 A HN 1.930 10.080 8.150 0.000 0.000 0.415 112 A N 4.271 127.215 122.820 0.208 0.000 2.327 112 A HA 0.808 5.153 4.320 0.040 0.000 0.283 112 A C -2.219 175.416 177.584 0.085 0.000 1.127 112 A CA -1.534 50.591 52.037 0.148 0.000 0.810 112 A CB -0.091 18.986 19.000 0.129 0.000 1.066 112 A HN 0.610 8.760 8.150 0.000 0.000 0.492 113 P HA 0.153 4.573 4.420 0.000 0.000 0.272 113 P C -0.485 176.830 177.300 0.026 0.000 1.223 113 P CA 0.130 63.239 63.100 0.017 0.000 0.784 113 P CB 0.606 32.125 31.700 -0.300 0.000 0.923 114 T N 1.682 116.279 114.554 0.071 0.000 2.929 114 T HA 0.259 4.634 4.350 0.040 0.000 0.331 114 T C 0.184 174.919 174.700 0.058 0.000 1.120 114 T CA -0.364 61.770 62.100 0.057 0.000 0.973 114 T CB 0.020 68.932 68.868 0.073 0.000 1.036 114 T HN 0.081 8.321 8.240 0.000 0.000 0.502 115 V N 3.566 123.487 119.914 0.012 0.000 2.583 115 V HA 0.453 4.597 4.120 0.040 0.000 0.287 115 V C 0.413 176.512 176.094 0.008 0.000 1.051 115 V CA -0.100 62.199 62.300 -0.001 0.000 1.010 115 V CB 1.326 33.109 31.823 -0.066 0.000 0.988 115 V HN 0.862 9.052 8.190 0.000 0.000 0.478 116 S N 4.524 120.244 115.700 0.033 0.000 2.548 116 S HA 0.663 5.157 4.470 0.040 0.000 0.276 116 S C -0.738 173.778 174.600 -0.141 0.000 1.129 116 S CA -0.419 57.744 58.200 -0.062 0.000 0.931 116 S CB 1.919 65.148 63.200 0.047 0.000 1.068 116 S HN 0.629 8.939 8.310 0.000 0.000 0.480 117 I N 2.450 122.828 120.570 -0.320 0.000 2.603 117 I HA 0.648 4.842 4.170 0.040 0.000 0.300 117 I C -1.857 173.923 176.117 -0.562 0.000 1.017 117 I CA -1.049 60.140 61.300 -0.186 0.000 1.098 117 I CB 1.153 39.203 38.000 0.084 0.000 1.279 117 I HN 0.570 8.780 8.210 0.000 0.000 0.437 118 F N 6.606 126.504 119.950 -0.087 0.000 2.536 118 F HA 0.514 5.066 4.527 0.043 0.000 0.322 118 F C -2.348 173.287 175.800 -0.275 0.000 1.144 118 F CA -2.059 55.821 58.000 -0.200 0.000 0.924 118 F CB 1.358 40.237 39.000 -0.201 0.000 1.181 118 F HN 0.210 8.510 8.300 0.000 0.000 0.438 119 P HA 0.242 4.662 4.420 0.000 0.000 0.274 119 P C -2.596 174.553 177.300 -0.252 0.000 1.246 119 P CA -1.318 61.482 63.100 -0.501 0.000 0.795 119 P CB 0.197 31.419 31.700 -0.797 0.000 1.006 120 P HA 0.027 4.447 4.420 0.000 0.000 0.268 120 P C -0.023 177.154 177.300 -0.204 0.000 1.204 120 P CA 0.242 63.141 63.100 -0.335 0.000 0.768 120 P CB 0.118 31.450 31.700 -0.613 0.000 0.842 121 S N 1.362 116.973 115.700 -0.147 0.000 2.589 121 S HA 0.070 4.564 4.470 0.040 0.000 0.265 121 S C 1.207 175.757 174.600 -0.082 0.000 1.342 121 S CA -0.063 58.081 58.200 -0.092 0.000 1.005 121 S CB 0.220 63.376 63.200 -0.074 0.000 0.909 121 S HN 0.365 8.675 8.310 0.000 0.000 0.555 122 S N 1.097 116.768 115.700 -0.049 0.000 2.383 122 S HA -0.091 4.403 4.470 0.040 0.000 0.227 122 S C 1.700 176.279 174.600 -0.036 0.000 1.026 122 S CA 1.270 59.451 58.200 -0.032 0.000 0.981 122 S CB -0.619 62.573 63.200 -0.014 0.000 0.818 122 S HN 0.826 9.136 8.310 0.000 0.000 0.472 123 E N 1.536 121.713 120.200 -0.039 0.000 2.070 123 E HA -0.225 4.149 4.350 0.040 0.000 0.197 123 E C 2.219 178.792 176.600 -0.045 0.000 1.004 123 E CA 1.328 57.706 56.400 -0.036 0.000 0.805 123 E CB -0.200 29.479 29.700 -0.035 0.000 0.744 123 E HN 0.552 8.912 8.360 0.000 0.000 0.451 124 Q N 0.245 120.006 119.800 -0.065 0.000 2.079 124 Q HA -0.149 4.215 4.340 0.040 0.000 0.200 124 Q C 2.148 178.102 176.000 -0.076 0.000 0.974 124 Q CA 0.985 56.742 55.803 -0.078 0.000 0.840 124 Q CB -0.017 28.655 28.738 -0.110 0.000 0.898 124 Q HN 0.300 8.570 8.270 0.000 0.000 0.430 125 L N 0.299 121.474 121.223 -0.080 0.000 2.042 125 L HA -0.197 4.167 4.340 0.040 0.000 0.210 125 L C 2.780 179.635 176.870 -0.026 0.000 1.076 125 L CA 1.774 56.579 54.840 -0.057 0.000 0.749 125 L CB -0.957 41.079 42.059 -0.039 0.000 0.893 125 L HN 0.456 8.686 8.230 0.000 0.000 0.432 126 T N -4.384 110.157 114.554 -0.022 0.000 2.881 126 T HA -0.122 4.252 4.350 0.040 0.000 0.270 126 T C 1.786 176.478 174.700 -0.014 0.000 1.068 126 T CA 1.429 63.522 62.100 -0.012 0.000 1.131 126 T CB -0.288 68.574 68.868 -0.010 0.000 0.871 126 T HN 0.192 8.432 8.240 0.000 0.000 0.479 127 S N 0.474 116.160 115.700 -0.024 0.000 2.561 127 S HA 0.376 4.870 4.470 0.040 0.000 0.225 127 S C 1.799 176.386 174.600 -0.021 0.000 0.977 127 S CA 0.509 58.695 58.200 -0.023 0.000 0.926 127 S CB -0.439 62.742 63.200 -0.031 0.000 0.769 127 S HN 1.053 9.363 8.310 0.000 0.000 0.533 128 G N 0.623 109.411 108.800 -0.019 0.000 2.175 128 G HA2 -0.128 3.856 3.960 0.040 0.000 0.244 128 G HA3 -0.128 3.856 3.960 0.040 0.000 0.244 128 G C 0.168 175.055 174.900 -0.021 0.000 0.982 128 G CA -0.280 44.813 45.100 -0.011 0.000 0.641 128 G HN 0.848 9.138 8.290 0.000 0.000 0.527 129 G N -0.908 107.864 108.800 -0.046 0.000 2.473 129 G HA2 0.897 4.881 3.960 0.040 0.000 0.321 129 G HA3 0.897 4.881 3.960 0.040 0.000 0.321 129 G C -0.500 174.321 174.900 -0.131 0.000 1.200 129 G CA -0.073 44.985 45.100 -0.070 0.000 0.963 129 G HN 1.653 9.943 8.290 0.000 0.000 0.483 130 A N 0.466 123.179 122.820 -0.178 0.000 2.446 130 A HA 0.710 5.054 4.320 0.040 0.000 0.282 130 A C -0.440 176.947 177.584 -0.328 0.000 1.102 130 A CA -0.447 51.378 52.037 -0.354 0.000 0.737 130 A CB 1.371 20.065 19.000 -0.509 0.000 1.212 130 A HN 0.697 8.847 8.150 0.000 0.000 0.434 131 S N 1.217 116.729 115.700 -0.314 0.000 2.456 131 S HA 0.532 5.026 4.470 0.040 0.000 0.316 131 S C -0.239 174.192 174.600 -0.282 0.000 1.089 131 S CA -0.420 57.620 58.200 -0.265 0.000 1.101 131 S CB 1.277 64.366 63.200 -0.185 0.000 0.995 131 S HN 0.639 8.949 8.310 0.000 0.000 0.468 132 V N 4.572 124.302 119.914 -0.308 0.000 2.383 132 V HA 0.445 4.589 4.120 0.040 0.000 0.275 132 V C 0.052 176.072 176.094 -0.124 0.000 1.036 132 V CA -0.580 61.610 62.300 -0.183 0.000 0.889 132 V CB 1.241 32.966 31.823 -0.162 0.000 0.985 132 V HN 0.611 8.801 8.190 0.000 0.000 0.459 133 V N 3.839 123.782 119.914 0.048 0.000 2.630 133 V HA 0.524 4.668 4.120 0.040 0.000 0.305 133 V C -0.217 175.996 176.094 0.198 0.000 1.046 133 V CA -0.426 61.903 62.300 0.048 0.000 0.934 133 V CB 1.984 33.659 31.823 -0.246 0.000 1.003 133 V HN 0.994 9.184 8.190 0.000 0.000 0.451 134 c N 4.820 123.498 118.600 0.130 0.000 2.551 134 c HA 0.674 5.268 4.570 0.040 0.000 0.332 134 c C -1.191 172.895 174.090 -0.006 0.000 1.139 134 c CA -0.710 55.655 56.329 0.061 0.000 1.328 134 c CB 0.441 42.950 42.510 -0.002 0.000 1.903 134 c HN 0.664 8.894 8.230 0.000 0.000 0.459 135 F N 6.472 126.540 119.950 0.196 0.000 2.388 135 F HA 0.521 5.074 4.527 0.043 0.000 0.358 135 F C 0.115 175.949 175.800 0.056 0.000 1.122 135 F CA -1.123 56.952 58.000 0.126 0.000 1.056 135 F CB 1.181 40.292 39.000 0.185 0.000 1.155 135 F HN 0.236 8.536 8.300 0.000 0.000 0.461 136 L N 4.594 125.935 121.223 0.196 0.000 2.288 136 L HA 0.343 4.708 4.340 0.040 0.000 0.283 136 L C -0.005 177.012 176.870 0.246 0.000 1.072 136 L CA -0.009 54.870 54.840 0.066 0.000 0.862 136 L CB -0.198 41.741 42.059 -0.200 0.000 1.245 136 L HN 0.610 8.840 8.230 0.000 0.000 0.432 137 N N 2.632 121.468 118.700 0.227 0.000 2.489 137 N HA 0.202 4.966 4.740 0.040 0.000 0.284 137 N C -0.086 175.583 175.510 0.264 0.000 1.158 137 N CA -0.793 52.395 53.050 0.230 0.000 0.965 137 N CB 0.758 39.316 38.487 0.119 0.000 1.195 137 N HN 0.457 8.837 8.380 0.000 0.000 0.506 138 N N 0.409 119.196 118.700 0.146 0.000 2.678 138 N HA -0.221 4.543 4.740 0.040 0.000 0.268 138 N C -1.285 174.316 175.510 0.151 0.000 1.010 138 N CA 0.562 53.654 53.050 0.069 0.000 0.784 138 N CB -1.241 37.273 38.487 0.046 0.000 0.905 138 N HN 0.337 8.717 8.380 0.000 0.000 0.552 139 F N -1.642 118.345 119.950 0.062 0.000 2.585 139 F HA 0.865 5.418 4.527 0.044 0.000 0.350 139 F C -0.265 175.681 175.800 0.243 0.000 1.074 139 F CA -1.571 56.444 58.000 0.026 0.000 1.032 139 F CB 1.113 39.953 39.000 -0.268 0.000 1.330 139 F HN 0.021 8.321 8.300 0.000 0.000 0.495 140 Y N 1.185 121.687 120.300 0.336 0.000 2.337 140 Y HA 0.371 4.943 4.550 0.037 0.000 0.318 140 Y C -3.044 173.171 175.900 0.526 0.000 1.258 140 Y CA -2.179 56.142 58.100 0.369 0.000 1.132 140 Y CB 1.699 40.284 38.460 0.208 0.000 1.307 140 Y HN 0.545 8.825 8.280 0.000 0.000 0.428 141 P HA 0.094 4.514 4.420 0.000 0.000 0.274 141 P C 0.032 177.340 177.300 0.014 0.000 1.260 141 P CA -0.068 62.767 63.100 -0.442 0.000 0.793 141 P CB 1.306 32.837 31.700 -0.280 0.000 1.048 142 K N -0.296 119.873 120.400 -0.385 0.000 2.147 142 K HA -0.072 4.272 4.320 0.040 0.000 0.205 142 K C 0.154 176.870 176.600 0.194 0.000 1.049 142 K CA 0.869 56.917 56.287 -0.398 0.000 0.936 142 K CB -0.259 31.598 32.500 -1.072 0.000 0.722 142 K HN 0.460 8.710 8.250 0.000 0.000 0.446 143 D N 1.278 121.731 120.400 0.087 0.000 2.450 143 D HA 0.040 4.704 4.640 0.040 0.000 0.247 143 D C -0.171 176.308 176.300 0.299 0.000 1.162 143 D CA 0.745 54.827 54.000 0.136 0.000 0.879 143 D CB 0.914 41.731 40.800 0.028 0.000 1.163 143 D HN 0.191 8.561 8.370 0.000 0.000 0.472 144 I N 1.697 122.430 120.570 0.271 0.000 2.908 144 I HA 0.207 4.401 4.170 0.040 0.000 0.300 144 I C -1.692 174.499 176.117 0.123 0.000 1.385 144 I CA -0.711 60.674 61.300 0.140 0.000 1.004 144 I CB 2.593 40.481 38.000 -0.187 0.000 1.309 144 I HN 0.082 8.292 8.210 0.000 0.000 0.449 145 N N 3.863 122.582 118.700 0.031 0.000 2.399 145 N HA 0.653 5.417 4.740 0.040 0.000 0.284 145 N C -1.809 173.674 175.510 -0.045 0.000 1.025 145 N CA -0.316 52.754 53.050 0.032 0.000 0.885 145 N CB 2.191 40.691 38.487 0.023 0.000 1.339 145 N HN 0.268 8.648 8.380 0.000 0.000 0.487 146 V N 3.135 123.021 119.914 -0.047 0.000 2.459 146 V HA 0.470 4.614 4.120 0.040 0.000 0.295 146 V C -0.082 175.934 176.094 -0.130 0.000 1.029 146 V CA -0.632 61.577 62.300 -0.151 0.000 0.874 146 V CB 1.499 33.198 31.823 -0.207 0.000 0.985 146 V HN 0.542 8.732 8.190 0.000 0.000 0.438 147 K N 3.177 123.457 120.400 -0.201 0.000 2.259 147 K HA 0.498 4.842 4.320 0.040 0.000 0.252 147 K C -1.599 174.865 176.600 -0.227 0.000 0.936 147 K CA -0.528 55.688 56.287 -0.119 0.000 0.810 147 K CB 2.058 34.516 32.500 -0.070 0.000 1.143 147 K HN 0.611 8.861 8.250 0.000 0.000 0.427 148 W N 2.204 123.504 121.300 0.000 0.000 2.520 148 W HA 0.384 5.065 4.660 0.035 0.000 0.323 148 W C -0.290 176.216 176.519 -0.021 0.000 1.062 148 W CA -0.564 56.784 57.345 0.006 0.000 1.215 148 W CB 1.537 31.015 29.460 0.029 0.000 1.340 148 W HN 0.176 8.356 8.180 0.000 0.000 0.516 149 K N 4.295 124.833 120.400 0.229 0.000 2.541 149 K HA 0.466 4.811 4.320 0.040 0.000 0.250 149 K C -1.000 175.581 176.600 -0.031 0.000 0.950 149 K CA -0.679 55.643 56.287 0.057 0.000 0.805 149 K CB 1.901 34.391 32.500 -0.016 0.000 1.166 149 K HN 0.352 8.602 8.250 0.000 0.000 0.430 150 I N 3.747 124.231 120.570 -0.144 0.000 2.321 150 I HA 0.073 4.267 4.170 0.040 0.000 0.291 150 I C 0.164 176.050 176.117 -0.386 0.000 0.998 150 I CA 0.003 61.057 61.300 -0.411 0.000 1.227 150 I CB 0.995 38.715 38.000 -0.466 0.000 1.368 150 I HN 0.764 8.974 8.210 0.000 0.000 0.466 151 D N 4.436 124.580 120.400 -0.426 0.000 3.996 151 D HA -0.241 4.424 4.640 0.040 0.000 0.140 151 D C 1.376 177.571 176.300 -0.175 0.000 0.829 151 D CA 2.007 55.852 54.000 -0.259 0.000 1.111 151 D CB -1.001 39.694 40.800 -0.174 0.000 0.516 151 D HN 0.712 9.082 8.370 0.000 0.000 0.517 152 G N -0.713 108.012 108.800 -0.125 0.000 2.447 152 G HA2 0.160 4.144 3.960 0.040 0.000 0.211 152 G HA3 0.160 4.144 3.960 0.040 0.000 0.211 152 G C 0.264 175.116 174.900 -0.079 0.000 1.184 152 G CA 0.940 45.986 45.100 -0.089 0.000 0.813 152 G HN 0.455 8.745 8.290 0.000 0.000 0.540 153 S N 1.092 116.742 115.700 -0.082 0.000 2.552 153 S HA 0.121 4.616 4.470 0.040 0.000 0.289 153 S C 0.181 174.752 174.600 -0.050 0.000 1.304 153 S CA -0.121 58.041 58.200 -0.063 0.000 1.063 153 S CB 1.197 64.356 63.200 -0.068 0.000 0.848 153 S HN 0.461 8.771 8.310 0.000 0.000 0.499 154 E N 2.103 122.294 120.200 -0.016 0.000 2.180 154 E HA 0.115 4.489 4.350 0.040 0.000 0.283 154 E C -0.022 176.601 176.600 0.038 0.000 1.061 154 E CA -0.587 55.826 56.400 0.021 0.000 0.861 154 E CB 0.487 30.199 29.700 0.020 0.000 1.056 154 E HN 0.326 8.686 8.360 0.000 0.000 0.407 155 R N 2.932 123.479 120.500 0.079 0.000 2.349 155 R HA 0.068 4.432 4.340 0.040 0.000 0.299 155 R C 0.141 176.507 176.300 0.110 0.000 1.027 155 R CA 0.121 56.264 56.100 0.072 0.000 0.958 155 R CB 0.783 31.121 30.300 0.064 0.000 1.047 155 R HN 0.537 8.807 8.270 0.000 0.000 0.468 156 Q N 1.203 121.048 119.800 0.074 0.000 2.422 156 Q HA 0.335 4.699 4.340 0.040 0.000 0.255 156 Q C -0.340 175.699 176.000 0.066 0.000 0.864 156 Q CA 0.143 55.997 55.803 0.085 0.000 0.968 156 Q CB 0.034 28.811 28.738 0.065 0.000 1.130 156 Q HN 0.399 8.669 8.270 0.000 0.000 0.556 157 N N 1.118 119.841 118.700 0.039 0.000 2.514 157 N HA 0.417 5.182 4.740 0.040 0.000 0.277 157 N C 0.717 176.227 175.510 -0.001 0.000 1.126 157 N CA 1.032 54.096 53.050 0.023 0.000 0.978 157 N CB 1.257 39.755 38.487 0.018 0.000 1.106 157 N HN 0.482 8.862 8.380 0.000 0.000 0.461 158 G N -0.110 108.686 108.800 -0.006 0.000 2.175 158 G HA2 -0.245 3.740 3.960 0.040 0.000 0.244 158 G HA3 -0.245 3.740 3.960 0.040 0.000 0.244 158 G C -0.217 174.640 174.900 -0.072 0.000 0.982 158 G CA 0.054 45.129 45.100 -0.042 0.000 0.641 158 G HN 0.460 8.750 8.290 0.000 0.000 0.527 159 V N 2.041 121.942 119.914 -0.022 0.000 2.465 159 V HA 0.674 4.818 4.120 0.040 0.000 0.279 159 V C 0.419 176.553 176.094 0.067 0.000 1.045 159 V CA -0.697 61.612 62.300 0.015 0.000 0.938 159 V CB 1.855 33.776 31.823 0.163 0.000 0.986 159 V HN 0.334 8.524 8.190 0.000 0.000 0.467 160 L N 5.646 126.911 121.223 0.070 0.000 2.388 160 L HA 0.594 4.958 4.340 0.040 0.000 0.267 160 L C -0.828 176.114 176.870 0.119 0.000 0.995 160 L CA -0.109 54.784 54.840 0.088 0.000 0.864 160 L CB 1.249 43.337 42.059 0.049 0.000 1.216 160 L HN 0.643 8.873 8.230 0.000 0.000 0.430 161 N N 2.214 121.008 118.700 0.157 0.000 2.492 161 N HA 0.502 5.267 4.740 0.040 0.000 0.289 161 N C -0.716 174.902 175.510 0.180 0.000 1.133 161 N CA -0.247 52.867 53.050 0.107 0.000 0.961 161 N CB 2.005 40.526 38.487 0.056 0.000 1.186 161 N HN 0.496 8.876 8.380 0.000 0.000 0.493 162 S N 0.331 116.070 115.700 0.065 0.000 2.614 162 S HA 0.437 4.931 4.470 0.040 0.000 0.275 162 S C -1.450 173.266 174.600 0.194 0.000 1.161 162 S CA -0.787 57.556 58.200 0.239 0.000 0.969 162 S CB 0.500 63.804 63.200 0.173 0.000 1.059 162 S HN 0.427 8.737 8.310 0.000 0.000 0.482 163 W N 2.041 123.422 121.300 0.135 0.000 2.415 163 W HA 0.406 5.077 4.660 0.018 0.000 0.355 163 W C 0.327 176.932 176.519 0.143 0.000 1.161 163 W CA -0.758 56.682 57.345 0.158 0.000 1.315 163 W CB 1.846 31.391 29.460 0.141 0.000 1.261 163 W HN 0.433 8.613 8.180 0.000 0.000 0.636 164 T N 2.091 116.890 114.554 0.408 0.000 2.867 164 T HA 0.113 4.487 4.350 0.040 0.000 0.282 164 T C -0.262 174.641 174.700 0.338 0.000 1.000 164 T CA -0.541 61.716 62.100 0.262 0.000 1.042 164 T CB 0.803 69.754 68.868 0.139 0.000 0.973 164 T HN 0.117 8.357 8.240 0.000 0.000 0.465 165 D N 2.066 122.606 120.400 0.232 0.000 2.362 165 D HA 0.058 4.722 4.640 0.040 0.000 0.242 165 D C 0.515 176.873 176.300 0.096 0.000 1.132 165 D CA -0.082 54.066 54.000 0.247 0.000 0.907 165 D CB 0.534 41.446 40.800 0.187 0.000 1.195 165 D HN 0.492 8.862 8.370 0.000 0.000 0.429 166 Q N 1.142 120.931 119.800 -0.019 0.000 2.308 166 Q HA -0.139 4.225 4.340 0.040 0.000 0.313 166 Q C -0.614 175.225 176.000 -0.268 0.000 1.075 166 Q CA 0.272 55.755 55.803 -0.534 0.000 0.995 166 Q CB 0.303 28.818 28.738 -0.371 0.000 1.107 166 Q HN 0.284 8.554 8.270 0.000 0.000 0.380 167 D N 1.755 121.934 120.400 -0.368 0.000 2.434 167 D HA -0.036 4.629 4.640 0.040 0.000 0.252 167 D C 0.761 176.871 176.300 -0.317 0.000 1.185 167 D CA 0.600 54.466 54.000 -0.224 0.000 0.886 167 D CB 0.764 41.446 40.800 -0.196 0.000 1.148 167 D HN 0.597 8.967 8.370 0.000 0.000 0.483 168 S N 2.910 118.528 115.700 -0.136 0.000 2.500 168 S HA -0.168 4.326 4.470 0.040 0.000 0.239 168 S C 1.282 175.787 174.600 -0.159 0.000 0.989 168 S CA 0.770 58.878 58.200 -0.153 0.000 0.951 168 S CB -0.004 63.366 63.200 0.284 0.000 0.759 168 S HN 0.502 8.812 8.310 0.000 0.000 0.523 169 K N 1.091 121.409 120.400 -0.137 0.000 2.287 169 K HA 0.092 4.436 4.320 0.040 0.000 0.199 169 K C 0.906 177.426 176.600 -0.133 0.000 1.061 169 K CA 0.936 57.160 56.287 -0.105 0.000 0.976 169 K CB 0.173 32.636 32.500 -0.062 0.000 0.898 169 K HN 0.501 8.751 8.250 0.000 0.000 0.492 170 D N -1.106 119.197 120.400 -0.162 0.000 2.503 170 D HA 0.083 4.747 4.640 0.040 0.000 0.218 170 D C -0.396 175.779 176.300 -0.208 0.000 1.183 170 D CA -0.113 53.794 54.000 -0.155 0.000 0.827 170 D CB 0.486 41.223 40.800 -0.106 0.000 1.034 170 D HN -0.113 8.257 8.370 0.000 0.000 0.510 171 S N -0.546 114.975 115.700 -0.299 0.000 3.521 171 S HA -0.175 4.319 4.470 0.040 0.000 0.328 171 S C 0.552 175.001 174.600 -0.251 0.000 1.165 171 S CA 1.197 59.186 58.200 -0.351 0.000 0.941 171 S CB -2.607 60.395 63.200 -0.330 0.000 0.951 171 S HN 0.849 9.159 8.310 0.000 0.000 0.539 172 T N -1.576 112.819 114.554 -0.264 0.000 2.949 172 T HA 0.799 5.173 4.350 0.040 0.000 0.287 172 T C -0.383 174.039 174.700 -0.463 0.000 1.034 172 T CA -0.734 61.256 62.100 -0.182 0.000 1.018 172 T CB 1.244 70.061 68.868 -0.085 0.000 1.135 172 T HN 0.149 8.389 8.240 0.000 0.000 0.532 173 Y N -0.806 119.249 120.300 -0.409 0.000 2.630 173 Y HA 0.735 5.302 4.550 0.029 0.000 0.337 173 Y C 0.517 176.013 175.900 -0.673 0.000 1.051 173 Y CA -0.980 56.818 58.100 -0.503 0.000 1.121 173 Y CB 2.442 40.569 38.460 -0.556 0.000 1.299 173 Y HN 0.777 9.057 8.280 0.000 0.000 0.498 174 S N 1.237 116.875 115.700 -0.103 0.000 2.564 174 S HA 0.676 5.171 4.470 0.040 0.000 0.274 174 S C -1.319 173.401 174.600 0.199 0.000 1.124 174 S CA -0.838 57.428 58.200 0.110 0.000 0.869 174 S CB 1.870 65.098 63.200 0.046 0.000 1.105 174 S HN 0.602 8.912 8.310 0.000 0.000 0.472 175 M N 1.669 121.406 119.600 0.228 0.000 2.619 175 M HA 0.609 5.113 4.480 0.040 0.000 0.297 175 M C -1.467 174.855 176.300 0.038 0.000 1.229 175 M CA -0.439 54.802 55.300 -0.098 0.000 0.860 175 M CB 2.251 34.597 32.600 -0.422 0.000 1.741 175 M HN 0.618 8.908 8.290 0.000 0.000 0.462 176 S N 1.336 117.033 115.700 -0.005 0.000 2.733 176 S HA 0.545 5.039 4.470 0.040 0.000 0.294 176 S C -1.556 173.093 174.600 0.081 0.000 1.149 176 S CA -0.418 57.912 58.200 0.216 0.000 1.034 176 S CB 1.542 64.922 63.200 0.299 0.000 1.015 176 S HN 0.669 8.979 8.310 0.000 0.000 0.486 177 S N 3.183 118.962 115.700 0.132 0.000 2.473 177 S HA 0.785 5.279 4.470 0.040 0.000 0.307 177 S C -0.960 173.843 174.600 0.338 0.000 1.094 177 S CA -0.286 58.053 58.200 0.232 0.000 1.070 177 S CB 1.205 64.566 63.200 0.269 0.000 1.019 177 S HN 0.721 9.031 8.310 0.000 0.000 0.480 178 T N 4.733 119.408 114.554 0.201 0.000 2.879 178 T HA 0.471 4.845 4.350 0.040 0.000 0.290 178 T C -1.225 173.316 174.700 -0.264 0.000 0.993 178 T CA -0.454 61.635 62.100 -0.019 0.000 0.975 178 T CB 1.246 70.093 68.868 -0.036 0.000 0.981 178 T HN 0.509 8.749 8.240 0.000 0.000 0.439 179 L N 3.436 124.265 121.223 -0.658 0.000 2.296 179 L HA 0.708 5.073 4.340 0.040 0.000 0.286 179 L C -0.494 176.129 176.870 -0.413 0.000 1.023 179 L CA 0.172 54.582 54.840 -0.717 0.000 0.812 179 L CB 1.392 42.695 42.059 -1.261 0.000 1.223 179 L HN 0.626 8.856 8.230 0.000 0.000 0.421 180 T N 6.353 120.758 114.554 -0.248 0.000 2.792 180 T HA 0.745 5.119 4.350 0.040 0.000 0.280 180 T C -0.529 174.105 174.700 -0.110 0.000 0.990 180 T CA -0.289 61.708 62.100 -0.171 0.000 0.960 180 T CB 1.046 69.842 68.868 -0.120 0.000 0.939 180 T HN 0.424 8.664 8.240 0.000 0.000 0.439 181 L N 1.565 122.734 121.223 -0.089 0.000 2.277 181 L HA 0.736 5.100 4.340 0.040 0.000 0.254 181 L C 0.794 177.658 176.870 -0.011 0.000 1.044 181 L CA -1.243 53.588 54.840 -0.015 0.000 0.842 181 L CB 1.161 43.257 42.059 0.062 0.000 1.422 181 L HN 0.648 8.878 8.230 0.000 0.000 0.422 182 T N -3.466 111.105 114.554 0.028 0.000 2.882 182 T HA 0.214 4.588 4.350 0.040 0.000 0.287 182 T C 0.805 175.542 174.700 0.062 0.000 1.014 182 T CA -0.572 61.543 62.100 0.026 0.000 1.049 182 T CB 1.065 69.954 68.868 0.034 0.000 1.001 182 T HN 0.685 8.925 8.240 0.000 0.000 0.525 183 K N 0.247 120.675 120.400 0.047 0.000 2.152 183 K HA -0.179 4.166 4.320 0.040 0.000 0.206 183 K C 1.097 177.776 176.600 0.131 0.000 1.048 183 K CA 1.693 58.035 56.287 0.092 0.000 0.933 183 K CB -0.243 32.287 32.500 0.051 0.000 0.721 183 K HN 0.598 8.848 8.250 0.000 0.000 0.447 184 D N 0.667 121.118 120.400 0.086 0.000 2.178 184 D HA -0.114 4.551 4.640 0.040 0.000 0.202 184 D C 1.541 177.887 176.300 0.078 0.000 0.974 184 D CA 1.039 55.079 54.000 0.067 0.000 0.841 184 D CB 0.064 40.888 40.800 0.040 0.000 0.953 184 D HN 0.404 8.774 8.370 0.000 0.000 0.478 185 E N -0.599 119.678 120.200 0.129 0.000 2.076 185 E HA -0.139 4.235 4.350 0.040 0.000 0.190 185 E C 1.828 178.613 176.600 0.309 0.000 0.979 185 E CA 0.287 56.803 56.400 0.194 0.000 0.807 185 E CB -0.108 29.727 29.700 0.226 0.000 0.761 185 E HN 0.284 8.644 8.360 0.000 0.000 0.454 186 Y N 2.444 122.843 120.300 0.164 0.000 2.114 186 Y HA -0.201 4.374 4.550 0.042 0.000 0.284 186 Y C 1.882 177.894 175.900 0.187 0.000 1.143 186 Y CA 1.673 59.878 58.100 0.175 0.000 1.135 186 Y CB -0.032 38.421 38.460 -0.012 0.000 0.980 186 Y HN -0.055 8.225 8.280 0.000 0.000 0.499 187 E N 0.167 120.412 120.200 0.075 0.000 2.396 187 E HA -0.210 4.164 4.350 0.040 0.000 0.200 187 E C 1.149 177.694 176.600 -0.092 0.000 1.023 187 E CA 1.130 57.513 56.400 -0.027 0.000 0.857 187 E CB -0.189 29.543 29.700 0.052 0.000 0.775 187 E HN 0.631 8.991 8.360 0.000 0.000 0.525 188 R N -0.149 120.267 120.500 -0.141 0.000 2.652 188 R HA 0.213 4.578 4.340 0.040 0.000 0.372 188 R C 0.167 176.147 176.300 -0.534 0.000 1.104 188 R CA -0.195 55.732 56.100 -0.289 0.000 1.072 188 R CB 0.260 30.384 30.300 -0.294 0.000 1.367 188 R HN -0.011 8.259 8.270 0.000 0.000 0.577 189 H N -0.593 118.438 119.070 -0.066 0.000 2.931 189 H HA 0.416 4.996 4.556 0.041 0.000 0.331 189 H C -0.090 175.139 175.328 -0.166 0.000 1.273 189 H CA -0.953 55.011 56.048 -0.139 0.000 1.171 189 H CB 1.749 31.389 29.762 -0.204 0.000 1.898 189 H HN 0.018 8.298 8.280 0.000 0.000 0.562 190 N N -0.129 118.499 118.700 -0.120 0.000 3.046 190 N HA -0.009 4.755 4.740 0.040 0.000 0.240 190 N C 0.167 175.547 175.510 -0.218 0.000 1.017 190 N CA 0.139 53.115 53.050 -0.122 0.000 1.126 190 N CB 0.319 38.753 38.487 -0.089 0.000 1.642 190 N HN 0.432 8.812 8.380 0.000 0.000 0.548 191 S N 0.375 115.880 115.700 -0.326 0.000 2.562 191 S HA 0.469 4.964 4.470 0.040 0.000 0.275 191 S C -1.064 173.137 174.600 -0.664 0.000 1.281 191 S CA -0.486 57.488 58.200 -0.377 0.000 1.045 191 S CB 0.674 63.731 63.200 -0.238 0.000 0.962 191 S HN 0.208 8.518 8.310 0.000 0.000 0.503 192 Y N 0.716 120.718 120.300 -0.497 0.000 2.332 192 Y HA 0.416 4.990 4.550 0.040 0.000 0.326 192 Y C 0.240 176.073 175.900 -0.111 0.000 0.978 192 Y CA -0.527 57.397 58.100 -0.294 0.000 1.205 192 Y CB 2.048 40.248 38.460 -0.433 0.000 1.131 192 Y HN 0.730 9.010 8.280 0.000 0.000 0.462 193 T N 2.169 116.781 114.554 0.097 0.000 2.855 193 T HA 0.383 4.757 4.350 0.040 0.000 0.281 193 T C -1.037 173.625 174.700 -0.064 0.000 1.007 193 T CA -0.622 61.495 62.100 0.028 0.000 1.009 193 T CB 1.187 70.023 68.868 -0.053 0.000 0.983 193 T HN 0.705 8.945 8.240 0.000 0.000 0.455 194 c N 5.018 123.430 118.600 -0.314 0.000 2.386 194 c HA 0.611 5.205 4.570 0.040 0.000 0.318 194 c C -0.247 173.585 174.090 -0.430 0.000 1.128 194 c CA -0.671 55.201 56.329 -0.763 0.000 1.438 194 c CB -1.175 40.726 42.510 -1.016 0.000 1.987 194 c HN 1.023 9.253 8.230 0.000 0.000 0.426 195 E N 4.619 124.608 120.200 -0.351 0.000 2.145 195 E HA 0.693 5.067 4.350 0.040 0.000 0.270 195 E C -0.492 175.980 176.600 -0.213 0.000 0.906 195 E CA -0.528 55.738 56.400 -0.223 0.000 0.761 195 E CB 1.723 31.336 29.700 -0.144 0.000 1.116 195 E HN 0.790 9.150 8.360 0.000 0.000 0.408 196 A N 3.307 126.013 122.820 -0.190 0.000 2.312 196 A HA 0.564 4.908 4.320 0.040 0.000 0.326 196 A C -0.303 177.219 177.584 -0.103 0.000 1.172 196 A CA -0.646 51.288 52.037 -0.171 0.000 0.821 196 A CB 1.134 20.001 19.000 -0.222 0.000 1.166 196 A HN 0.644 8.794 8.150 0.000 0.000 0.493 197 T N 2.308 116.820 114.554 -0.069 0.000 2.792 197 T HA 0.563 4.937 4.350 0.040 0.000 0.280 197 T C -0.566 174.156 174.700 0.037 0.000 0.990 197 T CA -0.247 61.841 62.100 -0.019 0.000 0.960 197 T CB 0.683 69.540 68.868 -0.019 0.000 0.939 197 T HN 0.743 8.983 8.240 0.000 0.000 0.439 198 H N 1.535 120.562 119.070 -0.072 0.000 2.928 198 H HA 0.347 4.927 4.556 0.041 0.000 0.371 198 H C 0.868 176.190 175.328 -0.010 0.000 1.186 198 H CA -0.785 55.231 56.048 -0.054 0.000 1.134 198 H CB 2.140 31.852 29.762 -0.083 0.000 1.824 198 H HN 0.646 8.926 8.280 0.000 0.000 0.554 199 K N 0.796 120.831 120.400 -0.609 0.000 2.113 199 K HA -0.156 4.188 4.320 0.040 0.000 0.208 199 K C 1.430 177.897 176.600 -0.222 0.000 1.047 199 K CA 2.324 58.376 56.287 -0.393 0.000 0.928 199 K CB -0.199 32.045 32.500 -0.428 0.000 0.716 199 K HN 0.661 8.911 8.250 0.000 0.000 0.446 200 T N -1.877 112.570 114.554 -0.179 0.000 3.098 200 T HA 0.015 4.389 4.350 0.040 0.000 0.266 200 T C 0.329 175.070 174.700 0.068 0.000 1.145 200 T CA 0.380 62.524 62.100 0.074 0.000 1.092 200 T CB -0.071 68.969 68.868 0.286 0.000 0.908 200 T HN 0.070 8.310 8.240 0.000 0.000 0.526 201 S N 0.103 115.827 115.700 0.040 0.000 2.541 201 S HA 0.463 4.957 4.470 0.040 0.000 0.271 201 S C 0.936 175.539 174.600 0.006 0.000 1.133 201 S CA -0.507 57.711 58.200 0.030 0.000 0.876 201 S CB 2.060 65.285 63.200 0.041 0.000 1.105 201 S HN 0.401 8.711 8.310 0.000 0.000 0.470 202 T N -0.677 113.878 114.554 0.002 0.000 2.894 202 T HA 0.059 4.434 4.350 0.040 0.000 0.258 202 T C 0.994 175.690 174.700 -0.007 0.000 1.043 202 T CA 0.692 62.789 62.100 -0.005 0.000 1.141 202 T CB -0.413 68.453 68.868 -0.003 0.000 0.873 202 T HN 0.690 8.930 8.240 0.000 0.000 0.449 203 S N 2.375 118.072 115.700 -0.006 0.000 2.585 203 S HA 0.601 5.095 4.470 0.040 0.000 0.277 203 S C -2.987 171.604 174.600 -0.016 0.000 1.241 203 S CA -1.634 56.558 58.200 -0.012 0.000 1.041 203 S CB 0.894 64.088 63.200 -0.011 0.000 0.987 203 S HN 0.076 8.386 8.310 0.000 0.000 0.512 204 P HA 0.315 4.735 4.420 0.000 0.000 0.271 204 P C -0.928 176.345 177.300 -0.046 0.000 1.218 204 P CA -0.403 62.673 63.100 -0.040 0.000 0.780 204 P CB 0.212 31.881 31.700 -0.052 0.000 0.901 205 I N 2.852 123.387 120.570 -0.059 0.000 2.352 205 I HA 0.116 4.310 4.170 0.040 0.000 0.290 205 I C -0.027 176.039 176.117 -0.086 0.000 1.036 205 I CA 0.202 61.465 61.300 -0.062 0.000 1.336 205 I CB 0.587 38.545 38.000 -0.070 0.000 1.407 205 I HN 0.017 8.227 8.210 0.000 0.000 0.497 206 V N 6.615 126.486 119.914 -0.072 0.000 2.555 206 V HA 0.616 4.760 4.120 0.040 0.000 0.302 206 V C -0.132 175.921 176.094 -0.068 0.000 1.038 206 V CA -0.815 61.435 62.300 -0.083 0.000 0.887 206 V CB 1.997 33.780 31.823 -0.067 0.000 0.991 206 V HN 0.524 8.714 8.190 0.000 0.000 0.434 207 K N 1.775 122.128 120.400 -0.078 0.000 2.468 207 K HA 0.854 5.199 4.320 0.040 0.000 0.252 207 K C -0.942 175.659 176.600 0.001 0.000 0.932 207 K CA -0.189 56.075 56.287 -0.038 0.000 0.794 207 K CB 2.363 34.831 32.500 -0.052 0.000 1.241 207 K HN 0.829 9.079 8.250 0.000 0.000 0.428 208 S N 1.104 116.839 115.700 0.059 0.000 2.688 208 S HA 0.810 5.304 4.470 0.040 0.000 0.275 208 S C -1.745 172.994 174.600 0.231 0.000 1.175 208 S CA -0.884 57.373 58.200 0.095 0.000 0.818 208 S CB 0.951 64.145 63.200 -0.011 0.000 1.157 208 S HN 0.514 8.824 8.310 0.000 0.000 0.482 209 F N -0.148 119.860 119.950 0.096 0.000 2.703 209 F HA 0.734 5.285 4.527 0.040 0.000 0.308 209 F C -1.457 174.420 175.800 0.128 0.000 1.126 209 F CA -0.901 57.154 58.000 0.092 0.000 0.959 209 F CB 0.875 39.930 39.000 0.092 0.000 1.297 209 F HN 0.501 8.801 8.300 0.000 0.000 0.441 210 N N 1.913 120.693 118.700 0.134 0.000 2.430 210 N HA 0.510 5.274 4.740 0.040 0.000 0.292 210 N C -0.252 175.405 175.510 0.245 0.000 1.051 210 N CA -0.738 52.336 53.050 0.039 0.000 0.917 210 N CB 1.723 40.231 38.487 0.035 0.000 1.164 210 N HN 0.895 9.275 8.380 0.000 0.000 0.484 211 R N 2.752 123.376 120.500 0.207 0.000 2.225 211 R HA 0.443 4.808 4.340 0.040 0.000 0.139 211 R C -0.483 175.898 176.300 0.134 0.000 0.745 211 R CA -0.560 55.706 56.100 0.277 0.000 1.634 211 R CB -0.592 29.792 30.300 0.140 0.000 1.019 211 R HN 0.715 8.985 8.270 0.000 0.000 0.629 212 N N 0.447 119.196 118.700 0.081 0.000 4.133 212 N HA -0.124 4.640 4.740 0.040 0.000 0.316 212 N C -1.323 174.223 175.510 0.060 0.000 2.208 212 N CA 0.731 53.811 53.050 0.050 0.000 2.916 212 N CB -0.119 38.385 38.487 0.028 0.000 0.314 212 N HN 0.815 9.195 8.380 0.000 0.000 0.696 213 E N -1.687 118.541 120.200 0.047 0.000 2.769 213 E HA -0.198 4.176 4.350 0.040 0.000 0.303 213 E C 0.466 177.094 176.600 0.047 0.000 0.962 213 E CA 0.875 57.300 56.400 0.042 0.000 0.940 213 E CB -2.221 27.502 29.700 0.038 0.000 1.437 213 E HN 1.372 9.732 8.360 0.000 0.000 0.401 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.484 4.460 0.040 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.764 27.740 0.040 0.000 2.134 214 C HN 0.000 8.230 8.230 0.000 0.000 0.568