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 2yux_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASI DIQIIDRPGP PQIVKIEDVW GENVALTWTP PKDDGNAAIT DATA SEQUENCE GYTIQKADKK SMEWFTVIEH YHRTSATITE LVIGNEYYFR VFSENMCGLS DATA SEQUENCE EDATMTKESA VIARDGKIYK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.370 115.330 115.700 0.001 0.000 2.584 2 S HA 0.631 5.101 4.470 0.001 0.000 0.280 2 S C -1.834 172.767 174.600 0.001 0.000 1.162 2 S CA -0.435 57.766 58.200 0.001 0.000 0.951 2 S CB 0.739 63.940 63.200 0.001 0.000 1.108 2 S HN 0.343 8.654 8.310 0.001 0.000 0.464 3 S N 1.170 116.871 115.700 0.002 0.000 2.615 3 S HA 0.592 5.063 4.470 0.002 0.000 0.268 3 S C -1.164 173.437 174.600 0.002 0.000 1.146 3 S CA -0.180 58.021 58.200 0.002 0.000 0.818 3 S CB 1.758 64.960 63.200 0.002 0.000 1.111 3 S HN 0.572 8.883 8.310 0.002 0.000 0.465 4 G N 0.406 109.208 108.800 0.003 0.000 2.870 4 G HA2 0.735 4.697 3.960 0.003 0.000 0.299 4 G HA3 0.735 4.697 3.960 0.003 0.000 0.299 4 G C -2.303 172.599 174.900 0.004 0.000 1.324 4 G CA -0.891 44.211 45.100 0.003 0.000 0.808 4 G HN 0.552 8.844 8.290 0.003 0.000 0.535 5 S N -1.166 114.536 115.700 0.004 0.000 2.581 5 S HA 0.569 5.042 4.470 0.004 0.000 0.306 5 S C -1.644 172.959 174.600 0.005 0.000 1.080 5 S CA -0.320 57.882 58.200 0.004 0.000 0.925 5 S CB 1.920 65.123 63.200 0.005 0.000 1.128 5 S HN 0.301 8.613 8.310 0.004 0.000 0.451 6 S N 2.159 117.862 115.700 0.004 0.000 2.570 6 S HA 0.706 5.179 4.470 0.005 0.000 0.286 6 S C -1.740 172.863 174.600 0.004 0.000 1.143 6 S CA 0.239 58.442 58.200 0.004 0.000 0.921 6 S CB 1.712 64.915 63.200 0.004 0.000 1.108 6 S HN 0.858 9.170 8.310 0.004 0.000 0.456 7 G N 1.800 110.602 108.800 0.004 0.000 2.177 7 G HA2 0.549 4.511 3.960 0.004 0.000 0.202 7 G HA3 0.549 4.511 3.960 0.004 0.000 0.202 7 G C -2.164 172.739 174.900 0.004 0.000 1.581 7 G CA -0.054 45.048 45.100 0.004 0.000 0.983 7 G HN 0.585 8.878 8.290 0.005 0.000 0.689 8 A N 1.649 124.472 122.820 0.004 0.000 2.581 8 A HA 0.872 5.195 4.320 0.004 0.000 0.294 8 A C -1.141 176.446 177.584 0.004 0.000 1.035 8 A CA -0.298 51.741 52.037 0.004 0.000 0.684 8 A CB 2.214 21.217 19.000 0.005 0.000 1.282 8 A HN 1.180 9.332 8.150 0.004 0.000 0.417 9 S N -0.020 115.682 115.700 0.004 0.000 2.359 9 S HA 0.243 4.716 4.470 0.004 0.000 0.148 9 S C -1.771 172.831 174.600 0.004 0.000 1.610 9 S CA 0.415 58.617 58.200 0.004 0.000 1.274 9 S CB -0.060 63.142 63.200 0.003 0.000 1.380 9 S HN 0.047 8.360 8.310 0.004 0.000 0.380 10 I N 1.406 121.979 120.570 0.004 0.000 2.828 10 I HA 0.128 4.300 4.170 0.003 0.000 0.295 10 I C -2.022 174.097 176.117 0.004 0.000 1.459 10 I CA 0.026 61.329 61.300 0.004 0.000 1.015 10 I CB 2.301 40.304 38.000 0.004 0.000 1.345 10 I HN -0.408 7.804 8.210 0.004 0.000 0.449 11 D N 7.977 128.380 120.400 0.004 0.000 2.432 11 D HA 0.315 4.958 4.640 0.005 0.000 0.265 11 D C -0.972 175.330 176.300 0.004 0.000 1.160 11 D CA -0.237 53.766 54.000 0.004 0.000 0.911 11 D CB 0.077 40.880 40.800 0.004 0.000 1.052 11 D HN 0.234 8.606 8.370 0.004 0.000 0.508 12 I N 2.908 123.481 120.570 0.005 0.000 2.472 12 I HA -0.221 3.951 4.170 0.004 0.000 0.305 12 I C -0.363 175.757 176.117 0.004 0.000 1.196 12 I CA 0.297 61.599 61.300 0.004 0.000 1.613 12 I CB -0.939 37.064 38.000 0.005 0.000 1.501 12 I HN 0.475 8.688 8.210 0.005 0.000 0.754 13 Q N 7.420 127.222 119.800 0.003 0.000 2.569 13 Q HA 0.221 4.563 4.340 0.003 0.000 0.226 13 Q C -1.039 174.962 176.000 0.001 0.000 1.136 13 Q CA -0.687 55.118 55.803 0.003 0.000 0.947 13 Q CB 0.073 28.813 28.738 0.002 0.000 1.218 13 Q HN -0.059 8.197 8.270 0.003 0.016 0.547 14 I N 2.996 123.567 120.570 0.001 0.000 2.428 14 I HA 0.197 4.367 4.170 -0.001 0.000 0.279 14 I C -0.727 175.389 176.117 -0.002 0.000 1.040 14 I CA -1.059 60.241 61.300 -0.000 0.000 1.171 14 I CB 0.053 38.054 38.000 0.000 0.000 1.312 14 I HN 0.048 8.259 8.210 0.002 0.000 0.470 15 I N 3.252 123.820 120.570 -0.003 0.000 2.754 15 I HA 0.064 4.471 4.170 -0.005 -0.240 0.285 15 I C 0.038 176.151 176.117 -0.008 0.000 1.166 15 I CA 0.100 61.396 61.300 -0.006 0.000 1.417 15 I CB 0.823 38.819 38.000 -0.006 0.000 1.382 15 I HN 0.229 8.437 8.210 -0.003 0.000 0.588 16 D N 3.393 123.786 120.400 -0.011 0.000 2.912 16 D HA 0.033 4.664 4.640 -0.015 0.000 0.263 16 D C -1.087 175.202 176.300 -0.018 0.000 1.152 16 D CA -0.943 53.049 54.000 -0.013 0.000 0.728 16 D CB 1.780 42.575 40.800 -0.010 0.000 1.337 16 D HN -0.095 8.268 8.370 -0.011 0.000 0.435 17 R N 1.129 121.615 120.500 -0.023 0.000 2.538 17 R HA -0.084 4.233 4.340 -0.039 0.000 0.273 17 R C -1.753 174.534 176.300 -0.022 0.000 0.967 17 R CA -0.229 55.853 56.100 -0.031 0.000 1.101 17 R CB -0.148 30.130 30.300 -0.036 0.000 0.908 17 R HN -0.023 8.233 8.270 -0.023 0.000 0.411 18 P HA 0.097 4.514 4.420 -0.006 0.000 0.275 18 P C -0.764 176.540 177.300 0.005 0.000 1.227 18 P CA -0.599 62.493 63.100 -0.014 0.000 0.781 18 P CB 0.976 32.656 31.700 -0.034 0.000 0.906 19 G N -0.148 108.665 108.800 0.022 0.000 2.621 19 G HA2 0.139 4.116 3.960 0.028 0.000 0.271 19 G HA3 0.139 4.120 3.960 0.035 0.000 0.271 19 G C -1.671 173.264 174.900 0.059 0.000 1.236 19 G CA -2.079 43.042 45.100 0.035 0.000 0.958 19 G HN -0.060 8.243 8.290 0.023 0.000 0.512 20 P HA 0.231 4.699 4.420 0.080 0.000 0.277 20 P C -2.104 175.252 177.300 0.093 0.000 1.271 20 P CA -1.780 61.359 63.100 0.064 0.000 0.795 20 P CB -0.561 31.153 31.700 0.024 0.000 1.101 21 P HA 0.049 4.585 4.420 0.193 0.000 0.275 21 P C -0.018 177.345 177.300 0.105 0.000 1.228 21 P CA -1.026 62.164 63.100 0.150 0.000 0.786 21 P CB 0.891 32.694 31.700 0.172 0.000 0.927 22 Q N 0.764 120.628 119.800 0.107 0.000 2.118 22 Q HA -0.360 4.019 4.340 0.065 0.000 0.211 22 Q C 0.110 176.151 176.000 0.067 0.000 0.998 22 Q CA 2.827 58.675 55.803 0.075 0.000 0.872 22 Q CB 0.680 29.458 28.738 0.066 0.000 0.925 22 Q HN 0.226 8.572 8.270 0.127 0.000 0.414 23 I N -6.309 114.312 120.570 0.084 0.000 3.099 23 I HA 0.194 4.404 4.170 0.067 0.000 0.308 23 I C -2.765 173.424 176.117 0.120 0.000 1.405 23 I CA -1.765 59.583 61.300 0.080 0.000 0.953 23 I CB 4.332 42.369 38.000 0.062 0.000 1.324 23 I HN -0.177 8.101 8.210 0.107 -0.004 0.495 24 V N 3.838 123.821 119.914 0.114 0.000 2.567 24 V HA 0.312 4.693 4.120 0.223 -0.127 0.298 24 V C -1.744 174.430 176.094 0.134 0.000 1.047 24 V CA -0.448 61.947 62.300 0.159 0.000 0.880 24 V CB 2.687 34.591 31.823 0.135 0.000 1.009 24 V HN 0.319 8.564 8.190 0.091 0.000 0.429 25 K N 5.607 126.083 120.400 0.127 0.000 2.349 25 K HA 0.450 4.830 4.320 0.101 0.000 0.243 25 K C -2.196 174.451 176.600 0.079 0.000 1.058 25 K CA -2.071 54.271 56.287 0.093 0.000 0.871 25 K CB 4.814 37.352 32.500 0.063 0.000 1.337 25 K HN 1.220 9.416 8.250 0.141 0.138 0.469 26 I N 0.469 121.070 120.570 0.051 0.000 2.390 26 I HA 0.213 4.468 4.170 -0.013 -0.093 0.283 26 I C 0.361 176.495 176.117 0.029 0.000 1.016 26 I CA -1.088 60.218 61.300 0.010 0.000 1.151 26 I CB 1.259 39.249 38.000 -0.016 0.000 1.293 26 I HN 0.291 8.534 8.210 0.056 0.000 0.458 27 E N 6.367 126.588 120.200 0.035 0.000 2.086 27 E HA -0.340 4.035 4.350 0.042 0.000 0.200 27 E C -0.058 176.605 176.600 0.105 0.000 1.012 27 E CA 3.137 59.574 56.400 0.063 0.000 0.812 27 E CB 0.454 30.200 29.700 0.076 0.000 0.743 27 E HN 0.006 8.314 8.360 0.020 0.064 0.453 28 D N -6.593 113.898 120.400 0.151 0.000 2.896 28 D HA 0.097 4.811 4.640 0.123 0.000 0.326 28 D C -2.457 173.979 176.300 0.226 0.000 1.348 28 D CA -0.057 54.067 54.000 0.206 0.000 0.746 28 D CB 2.110 43.071 40.800 0.268 0.000 1.307 28 D HN -0.616 7.832 8.370 0.122 -0.005 0.447 29 V N -0.126 119.944 119.914 0.260 0.000 2.711 29 V HA 0.518 4.656 4.120 -0.175 -0.124 0.304 29 V C -2.727 173.519 176.094 0.253 0.000 1.097 29 V CA -1.548 60.802 62.300 0.083 0.000 0.906 29 V CB 2.831 34.648 31.823 -0.011 0.000 1.015 29 V HN 0.241 8.594 8.190 0.272 0.000 0.427 30 W N 4.977 126.270 121.300 -0.012 0.000 3.031 30 W HA 0.722 5.539 4.660 -0.001 -0.158 0.337 30 W C -1.109 175.407 176.519 -0.005 0.000 1.187 30 W CA -2.382 54.960 57.345 -0.005 0.000 1.166 30 W CB 2.443 31.900 29.460 -0.005 0.000 1.437 30 W HN 0.399 8.338 8.180 -0.648 -0.149 0.551 31 G N 1.591 110.472 108.800 0.134 0.000 2.698 31 G HA2 -0.565 3.429 3.960 0.057 0.000 0.346 31 G HA3 -0.565 3.433 3.960 0.062 0.000 0.346 31 G C -0.754 174.092 174.900 -0.090 0.000 1.287 31 G CA 1.802 46.921 45.100 0.031 0.000 0.990 31 G HN 0.201 8.624 8.290 0.222 0.000 0.545 32 E N 3.453 123.567 120.200 -0.145 0.000 2.939 32 E HA 0.135 4.391 4.350 -0.156 0.000 0.215 32 E C -1.928 174.503 176.600 -0.281 0.000 1.025 32 E CA -0.961 55.335 56.400 -0.173 0.000 1.259 32 E CB -0.380 29.254 29.700 -0.109 0.000 1.228 32 E HN 0.139 8.426 8.360 -0.122 0.000 0.443 33 N N -2.244 116.168 118.700 -0.480 0.000 2.277 33 N HA 0.465 5.098 4.740 -0.424 -0.147 0.286 33 N C -2.256 172.757 175.510 -0.827 0.000 1.140 33 N CA -1.093 51.568 53.050 -0.648 0.000 0.799 33 N CB 3.345 41.334 38.487 -0.830 0.000 1.596 33 N HN 0.471 8.363 8.380 -0.540 0.165 0.473 34 V N 0.165 119.710 119.914 -0.614 0.000 2.769 34 V HA 0.237 4.126 4.120 -0.533 -0.089 0.312 34 V C -1.921 173.903 176.094 -0.450 0.000 1.061 34 V CA -1.676 60.307 62.300 -0.528 0.000 0.931 34 V CB 4.234 35.789 31.823 -0.447 0.000 1.010 34 V HN -0.069 7.796 8.190 -0.467 0.045 0.433 35 A N 6.261 128.925 122.820 -0.261 0.000 2.273 35 A HA 0.518 4.820 4.320 -0.031 0.000 0.315 35 A C -1.591 175.954 177.584 -0.066 0.000 1.256 35 A CA -1.859 50.161 52.037 -0.028 0.000 0.851 35 A CB 1.616 20.801 19.000 0.309 0.000 1.172 35 A HN 1.157 9.085 8.150 -0.192 0.106 0.508 36 L N 4.808 126.006 121.223 -0.042 0.000 2.344 36 L HA 0.507 4.927 4.340 -0.033 -0.100 0.272 36 L C -0.362 176.543 176.870 0.059 0.000 1.035 36 L CA -0.893 53.965 54.840 0.031 0.000 0.807 36 L CB 3.231 45.359 42.059 0.114 0.000 1.237 36 L HN -0.304 7.924 8.230 -0.002 0.000 0.442 37 T N -1.949 112.657 114.554 0.088 0.000 3.186 37 T HA 0.530 4.674 4.350 -0.342 0.000 0.320 37 T C -1.187 173.542 174.700 0.049 0.000 0.955 37 T CA -0.468 61.584 62.100 -0.080 0.000 1.030 37 T CB 1.346 70.168 68.868 -0.076 0.000 1.013 37 T HN 1.048 9.277 8.240 0.148 0.099 0.454 38 W N 4.280 125.535 121.300 -0.075 0.000 2.706 38 W HA 0.944 5.701 4.660 -0.057 -0.132 0.346 38 W C -2.126 174.319 176.519 -0.123 0.000 1.071 38 W CA -2.506 54.782 57.345 -0.095 0.000 1.206 38 W CB 2.373 31.760 29.460 -0.122 0.000 1.413 38 W HN -0.002 7.687 8.180 -0.817 0.000 0.542 39 T N -1.507 113.092 114.554 0.076 0.000 2.902 39 T HA 0.411 4.696 4.350 -0.109 0.000 0.280 39 T C -0.989 173.744 174.700 0.055 0.000 0.992 39 T CA -2.603 59.494 62.100 -0.005 0.000 1.015 39 T CB -0.230 68.652 68.868 0.023 0.000 1.044 39 T HN 0.211 8.546 8.240 0.158 0.000 0.520 40 P HA 0.279 4.795 4.420 0.161 0.000 0.276 40 P C -1.451 175.937 177.300 0.146 0.000 1.261 40 P CA -1.910 61.255 63.100 0.108 0.000 0.800 40 P CB -1.419 30.325 31.700 0.073 0.000 1.066 41 P HA 0.153 4.656 4.420 0.139 0.000 0.274 41 P C -0.082 177.275 177.300 0.095 0.000 1.237 41 P CA -0.977 62.213 63.100 0.149 0.000 0.793 41 P CB 0.760 32.556 31.700 0.161 0.000 0.977 42 K N 0.347 120.790 120.400 0.072 0.000 2.393 42 K HA -0.010 4.340 4.320 0.049 0.000 0.193 42 K C 0.169 176.796 176.600 0.044 0.000 1.026 42 K CA 1.366 57.684 56.287 0.051 0.000 1.064 42 K CB 0.055 32.581 32.500 0.042 0.000 0.833 42 K HN 0.409 8.703 8.250 0.072 0.000 0.521 43 D N -0.633 119.796 120.400 0.048 0.000 2.278 43 D HA -0.058 4.600 4.640 0.031 0.000 0.228 43 D C -0.483 175.839 176.300 0.037 0.000 1.020 43 D CA 1.039 55.061 54.000 0.037 0.000 0.922 43 D CB 0.795 41.615 40.800 0.034 0.000 1.051 43 D HN -0.350 8.011 8.370 0.060 0.045 0.452 44 D N -1.767 118.660 120.400 0.044 0.000 2.755 44 D HA -0.316 4.347 4.640 0.039 0.000 0.227 44 D C -0.968 175.348 176.300 0.027 0.000 1.211 44 D CA 0.946 54.970 54.000 0.040 0.000 0.663 44 D CB -1.063 39.768 40.800 0.051 0.000 0.983 44 D HN 0.062 8.463 8.370 0.051 0.000 0.407 45 G N -0.720 108.092 108.800 0.020 0.000 3.846 45 G HA2 0.067 4.036 3.960 0.015 0.000 0.281 45 G HA3 0.067 4.036 3.960 0.015 0.000 0.281 45 G C -1.856 173.050 174.900 0.010 0.000 1.384 45 G CA -0.377 44.733 45.100 0.015 0.000 0.641 45 G HN -0.106 8.196 8.290 0.019 0.000 0.458 46 N N 0.818 119.523 118.700 0.007 0.000 2.551 46 N HA -0.033 4.709 4.740 0.004 0.000 0.308 46 N C -1.907 173.604 175.510 0.001 0.000 0.661 46 N CA 0.895 53.947 53.050 0.003 0.000 1.102 46 N CB 1.341 39.828 38.487 0.001 0.000 2.103 46 N HN 0.266 8.651 8.380 0.008 0.000 1.533 47 A N 0.559 123.378 122.820 -0.002 0.000 2.385 47 A HA 0.319 4.639 4.320 0.001 0.000 0.290 47 A C -1.888 175.693 177.584 -0.006 0.000 1.094 47 A CA -0.561 51.474 52.037 -0.004 0.000 0.729 47 A CB 1.534 20.527 19.000 -0.010 0.000 1.194 47 A HN -0.114 8.034 8.150 -0.003 0.000 0.442 48 A N 4.200 127.022 122.820 0.002 0.000 2.558 48 A HA -0.194 4.131 4.320 0.008 0.000 0.262 48 A C -0.170 177.407 177.584 -0.012 0.000 1.049 48 A CA 0.221 52.261 52.037 0.005 0.000 0.804 48 A CB 0.150 19.160 19.000 0.017 0.000 0.957 48 A HN 0.173 8.327 8.150 0.007 0.000 0.520 49 I N 2.725 123.279 120.570 -0.027 0.000 3.138 49 I HA -0.344 3.888 4.170 -0.129 -0.139 0.286 49 I C 1.043 177.104 176.117 -0.094 0.000 1.194 49 I CA 1.088 62.329 61.300 -0.098 0.000 1.392 49 I CB -1.330 36.616 38.000 -0.090 0.000 1.476 49 I HN 0.094 8.301 8.210 -0.005 0.000 0.579 50 T N 7.136 121.647 114.554 -0.072 0.000 2.624 50 T HA -0.335 4.051 4.350 0.060 0.000 0.268 50 T C 0.233 174.954 174.700 0.035 0.000 1.041 50 T CA 3.932 66.040 62.100 0.014 0.000 1.159 50 T CB 0.492 69.388 68.868 0.046 0.000 0.863 50 T HN -0.018 8.176 8.240 -0.077 0.000 0.434 51 G N -3.927 104.808 108.800 -0.109 0.000 2.512 51 G HA2 0.081 4.148 3.960 0.210 0.000 0.186 51 G HA3 0.081 4.374 3.960 0.245 -0.186 0.186 51 G C -3.118 171.543 174.900 -0.399 0.000 1.189 51 G CA -0.066 45.048 45.100 0.024 0.000 0.994 51 G HN -0.983 7.155 8.290 -0.253 0.000 0.506 52 Y N -2.479 117.932 120.300 0.186 0.000 2.348 52 Y HA 0.320 4.965 4.550 -0.021 -0.107 0.321 52 Y C -1.370 174.468 175.900 -0.104 0.000 1.163 52 Y CA -0.686 57.410 58.100 -0.007 0.000 1.070 52 Y CB 2.643 41.032 38.460 -0.119 0.000 1.250 52 Y HN 0.046 8.634 8.280 0.514 0.000 0.425 53 T N 4.610 119.176 114.554 0.021 0.000 2.832 53 T HA 0.217 4.775 4.350 -0.021 -0.220 0.296 53 T C -0.559 174.105 174.700 -0.060 0.000 0.968 53 T CA 0.748 62.853 62.100 0.010 0.000 1.107 53 T CB 0.654 69.556 68.868 0.056 0.000 0.916 53 T HN 0.019 8.285 8.240 0.044 0.000 0.517 54 I N 7.044 127.543 120.570 -0.119 0.000 2.460 54 I HA 0.543 4.769 4.170 -0.227 -0.193 0.298 54 I C -1.396 174.750 176.117 0.049 0.000 0.989 54 I CA -1.028 60.188 61.300 -0.139 0.000 1.173 54 I CB 2.981 40.845 38.000 -0.225 0.000 1.338 54 I HN 0.267 8.415 8.210 -0.104 0.000 0.456 55 Q N 4.054 123.932 119.800 0.130 0.000 2.285 55 Q HA 0.473 4.987 4.340 0.291 0.000 0.269 55 Q C -1.830 174.486 176.000 0.526 0.000 1.030 55 Q CA -1.208 54.796 55.803 0.334 0.000 0.788 55 Q CB 4.167 33.124 28.738 0.365 0.000 1.266 55 Q HN 0.118 8.434 8.270 0.077 0.000 0.438 56 K N 1.736 122.358 120.400 0.372 0.000 2.208 56 K HA 0.776 5.273 4.320 0.004 -0.175 0.247 56 K C -2.182 174.306 176.600 -0.186 0.000 0.953 56 K CA -2.261 54.079 56.287 0.087 0.000 0.837 56 K CB 3.705 36.288 32.500 0.139 0.000 1.131 56 K HN -0.245 8.193 8.250 0.315 0.000 0.431 57 A N 0.951 123.423 122.820 -0.579 0.000 2.594 57 A HA 0.694 4.853 4.320 -0.416 -0.089 0.295 57 A C -2.477 174.872 177.584 -0.392 0.000 1.071 57 A CA -0.774 50.869 52.037 -0.656 0.000 0.685 57 A CB 3.783 21.881 19.000 -1.503 0.000 1.285 57 A HN -0.029 7.687 8.150 -0.724 0.000 0.405 58 D N -0.423 119.823 120.400 -0.256 0.000 2.385 58 D HA 0.280 4.732 4.640 -0.313 0.000 0.254 58 D C 0.197 176.320 176.300 -0.296 0.000 1.053 58 D CA -1.346 52.496 54.000 -0.263 0.000 0.992 58 D CB 2.190 42.880 40.800 -0.184 0.000 1.145 58 D HN 0.199 8.403 8.370 -0.276 0.000 0.523 59 K N -1.000 119.185 120.400 -0.358 0.000 2.596 59 K HA -0.023 4.238 4.320 -0.099 0.000 0.211 59 K C -0.477 176.022 176.600 -0.169 0.000 1.046 59 K CA 0.661 56.822 56.287 -0.210 0.000 1.202 59 K CB -0.451 31.903 32.500 -0.243 0.000 0.925 59 K HN 0.424 8.351 8.250 -0.537 0.000 0.486 60 K N -2.294 118.001 120.400 -0.174 0.000 2.286 60 K HA 0.037 4.290 4.320 -0.112 0.000 0.203 60 K C 0.677 177.220 176.600 -0.094 0.000 1.078 60 K CA 1.798 58.009 56.287 -0.127 0.000 0.957 60 K CB 0.923 33.345 32.500 -0.131 0.000 1.018 60 K HN -0.230 7.791 8.250 -0.201 0.108 0.484 61 S N -3.058 112.577 115.700 -0.107 0.000 2.666 61 S HA 0.228 4.666 4.470 -0.053 0.000 0.239 61 S C -1.013 173.532 174.600 -0.091 0.000 1.031 61 S CA -0.113 58.041 58.200 -0.076 0.000 1.015 61 S CB 1.541 64.703 63.200 -0.063 0.000 0.981 61 S HN -0.606 7.798 8.310 -0.139 -0.177 0.547 62 M N -0.922 118.585 119.600 -0.156 0.000 2.436 62 M HA -0.457 4.009 4.480 -0.344 -0.192 0.197 62 M C -1.401 174.705 176.300 -0.323 0.000 0.442 62 M CA 1.568 56.721 55.300 -0.245 0.000 0.473 62 M CB -2.001 30.538 32.600 -0.101 0.000 1.685 62 M HN -0.547 7.644 8.290 -0.165 0.000 0.835 63 E N -2.335 117.720 120.200 -0.241 0.000 2.289 63 E HA 0.012 4.397 4.350 0.058 0.000 0.278 63 E C -1.232 175.304 176.600 -0.106 0.000 1.032 63 E CA -0.203 56.167 56.400 -0.050 0.000 0.854 63 E CB 1.111 30.872 29.700 0.102 0.000 1.046 63 E HN -0.551 7.664 8.360 -0.214 0.016 0.409 64 W N 1.677 123.118 121.300 0.235 0.000 2.349 64 W HA 0.181 5.141 4.660 0.184 -0.190 0.309 64 W C -0.048 176.682 176.519 0.351 0.000 1.083 64 W CA -1.287 56.192 57.345 0.222 0.000 1.224 64 W CB 1.328 30.863 29.460 0.125 0.000 1.256 64 W HN 0.143 8.591 8.180 0.446 0.000 0.461 65 F N 5.482 125.556 119.950 0.207 0.000 2.460 65 F HA 0.320 4.926 4.527 0.132 0.000 0.341 65 F C -0.157 175.726 175.800 0.139 0.000 1.130 65 F CA -1.657 56.423 58.000 0.134 0.000 0.962 65 F CB 2.863 41.902 39.000 0.065 0.000 1.171 65 F HN 0.117 8.733 8.300 0.525 0.000 0.436 66 T N 7.315 121.966 114.554 0.161 0.000 2.596 66 T HA -0.255 4.189 4.350 0.157 0.000 0.252 66 T C -0.595 174.192 174.700 0.145 0.000 1.033 66 T CA 2.276 64.455 62.100 0.132 0.000 1.215 66 T CB -0.566 68.335 68.868 0.054 0.000 1.011 66 T HN 0.397 8.658 8.240 0.035 0.000 0.498 67 V N 6.869 126.862 119.914 0.132 0.000 2.426 67 V HA -0.124 4.066 4.120 0.117 0.000 0.242 67 V C 0.078 176.203 176.094 0.052 0.000 1.036 67 V CA 1.969 64.328 62.300 0.097 0.000 1.044 67 V CB 0.857 32.734 31.823 0.091 0.000 0.688 67 V HN 0.572 8.842 8.190 0.133 0.000 0.462 68 I N -2.813 117.768 120.570 0.019 0.000 2.787 68 I HA 0.117 4.337 4.170 0.083 0.000 0.294 68 I C -2.317 173.827 176.117 0.045 0.000 1.365 68 I CA -0.582 60.730 61.300 0.020 0.000 1.029 68 I CB 4.230 42.161 38.000 -0.115 0.000 1.313 68 I HN -0.661 7.559 8.210 0.016 0.000 0.431 69 E N 4.676 124.959 120.200 0.139 0.000 2.336 69 E HA 0.692 5.036 4.350 -0.011 0.000 0.267 69 E C -0.668 176.091 176.600 0.265 0.000 0.906 69 E CA -1.420 55.039 56.400 0.098 0.000 0.781 69 E CB 2.523 32.281 29.700 0.097 0.000 1.261 69 E HN 0.088 8.568 8.360 0.199 0.000 0.436 70 H N -2.544 116.612 119.070 0.144 0.000 2.506 70 H HA -0.393 4.238 4.556 0.124 0.000 0.323 70 H C -1.572 173.923 175.328 0.278 0.000 1.076 70 H CA 0.795 56.938 56.048 0.159 0.000 1.108 70 H CB -2.313 27.510 29.762 0.101 0.000 1.569 70 H HN 0.425 8.431 8.280 -0.457 0.000 0.399 71 Y N -1.148 119.296 120.300 0.241 0.000 2.262 71 Y HA -0.142 4.573 4.550 0.274 0.000 0.368 71 Y C -0.834 175.310 175.900 0.406 0.000 1.352 71 Y CA -0.090 58.196 58.100 0.310 0.000 1.760 71 Y CB 1.631 40.299 38.460 0.346 0.000 1.627 71 Y HN -0.542 8.001 8.280 0.438 0.000 0.606 72 H N 0.601 119.603 119.070 -0.114 0.000 2.286 72 H HA 0.167 4.805 4.556 0.136 0.000 0.163 72 H C 0.818 176.191 175.328 0.074 0.000 1.015 72 H CA 0.209 56.247 56.048 -0.016 0.000 1.107 72 H CB 1.632 31.317 29.762 -0.128 0.000 1.050 72 H HN 0.210 8.020 8.280 -0.784 0.000 0.360 73 R N -0.703 119.765 120.500 -0.054 0.000 2.944 73 R HA -0.056 4.272 4.340 -0.021 0.000 0.279 73 R C 0.351 176.752 176.300 0.167 0.000 1.048 73 R CA 0.695 56.800 56.100 0.010 0.000 1.196 73 R CB 0.804 31.088 30.300 -0.027 0.000 1.134 73 R HN -0.039 8.033 8.270 -0.329 0.000 0.525 74 T N -4.341 110.062 114.554 -0.252 0.000 3.069 74 T HA 0.045 3.994 4.350 -0.667 0.000 0.252 74 T C -1.226 172.182 174.700 -2.153 0.000 1.053 74 T CA 0.668 62.128 62.100 -1.066 0.000 0.964 74 T CB 0.631 68.941 68.868 -0.931 0.000 1.005 74 T HN 0.070 8.146 8.240 -0.274 0.000 0.532 75 S N -0.255 114.942 115.700 -0.838 0.000 2.541 75 S HA 0.366 4.365 4.470 -0.932 -0.087 0.280 75 S C -1.834 172.869 174.600 0.171 0.000 1.112 75 S CA -1.653 56.245 58.200 -0.502 0.000 0.925 75 S CB 2.900 65.931 63.200 -0.282 0.000 1.067 75 S HN -0.733 7.362 8.310 -0.265 0.057 0.479 76 A N 2.500 125.481 122.820 0.267 0.000 2.455 76 A HA 0.342 4.863 4.320 0.334 0.000 0.300 76 A C -1.530 176.126 177.584 0.119 0.000 1.040 76 A CA -0.622 51.571 52.037 0.259 0.000 0.697 76 A CB 3.034 22.082 19.000 0.080 0.000 1.265 76 A HN -0.031 8.269 8.150 0.250 0.000 0.407 77 T N 5.636 120.249 114.554 0.099 0.000 2.728 77 T HA 0.641 5.183 4.350 -0.059 -0.227 0.296 77 T C -0.348 174.313 174.700 -0.065 0.000 0.940 77 T CA 0.234 62.334 62.100 0.000 0.000 1.013 77 T CB 0.548 69.463 68.868 0.077 0.000 0.912 77 T HN 0.285 8.616 8.240 0.152 0.000 0.484 78 I N 8.236 128.714 120.570 -0.154 0.000 2.945 78 I HA 0.145 4.278 4.170 -0.062 0.000 0.292 78 I C 0.204 176.221 176.117 -0.167 0.000 1.093 78 I CA -0.443 60.781 61.300 -0.128 0.000 1.336 78 I CB 0.622 38.551 38.000 -0.117 0.000 1.435 78 I HN 0.886 8.852 8.210 -0.225 0.109 0.593 79 T N -3.009 111.473 114.554 -0.120 0.000 2.669 79 T HA 0.363 4.804 4.350 -0.179 -0.198 0.283 79 T C 0.074 174.692 174.700 -0.136 0.000 1.019 79 T CA -2.009 60.013 62.100 -0.130 0.000 1.039 79 T CB 2.370 71.194 68.868 -0.073 0.000 1.374 79 T HN -0.234 7.959 8.240 -0.079 0.000 0.523 80 E N -1.723 118.405 120.200 -0.120 0.000 2.273 80 E HA -0.394 3.897 4.350 -0.100 0.000 0.177 80 E C -1.752 174.729 176.600 -0.198 0.000 1.511 80 E CA 1.235 57.561 56.400 -0.123 0.000 0.675 80 E CB -1.861 27.782 29.700 -0.094 0.000 1.094 80 E HN 0.275 8.575 8.360 -0.100 0.000 0.348 81 L N -1.349 119.747 121.223 -0.211 0.000 2.365 81 L HA 0.165 4.231 4.340 -0.456 0.000 0.273 81 L C -1.114 175.668 176.870 -0.147 0.000 1.000 81 L CA -1.387 53.270 54.840 -0.304 0.000 0.819 81 L CB 2.532 44.379 42.059 -0.353 0.000 1.284 81 L HN -0.537 7.592 8.230 -0.168 0.000 0.418 82 V N 3.055 122.932 119.914 -0.062 0.000 2.432 82 V HA 0.029 4.148 4.120 -0.002 0.000 0.275 82 V C 0.089 176.237 176.094 0.090 0.000 1.043 82 V CA -1.566 60.757 62.300 0.039 0.000 0.925 82 V CB 1.066 32.935 31.823 0.077 0.000 0.985 82 V HN -0.249 7.894 8.190 -0.079 0.000 0.466 83 I N 7.438 128.032 120.570 0.040 0.000 2.588 83 I HA -0.322 3.881 4.170 0.055 0.000 0.283 83 I C 0.537 176.675 176.117 0.036 0.000 1.119 83 I CA 0.952 62.276 61.300 0.040 0.000 1.419 83 I CB 0.065 38.077 38.000 0.020 0.000 1.394 83 I HN 0.253 8.473 8.210 0.017 0.000 0.562 84 G N 6.996 115.815 108.800 0.030 0.000 2.467 84 G HA2 -0.394 3.562 3.960 -0.007 0.000 0.242 84 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.242 84 G C -1.429 173.453 174.900 -0.029 0.000 1.127 84 G CA -0.164 44.936 45.100 -0.001 0.000 0.924 84 G HN 0.267 8.581 8.290 0.039 0.000 0.499 85 N N -2.467 116.212 118.700 -0.036 0.000 3.501 85 N HA 0.090 4.721 4.740 -0.181 0.000 0.235 85 N C -2.740 172.635 175.510 -0.225 0.000 1.442 85 N CA -0.832 52.115 53.050 -0.173 0.000 0.872 85 N CB 2.531 40.864 38.487 -0.257 0.000 1.414 85 N HN -0.543 7.841 8.380 0.008 0.000 0.485 86 E N -2.366 117.532 120.200 -0.502 0.000 2.320 86 E HA 0.686 5.116 4.350 -0.151 -0.170 0.264 86 E C -1.038 175.010 176.600 -0.920 0.000 0.923 86 E CA -1.308 54.821 56.400 -0.451 0.000 0.796 86 E CB 2.941 32.425 29.700 -0.362 0.000 1.262 86 E HN 0.195 8.200 8.360 -0.592 0.000 0.428 87 Y N -4.691 115.388 120.300 -0.369 0.000 2.609 87 Y HA 0.224 4.497 4.550 -0.580 -0.070 0.336 87 Y C -1.551 173.849 175.900 -0.834 0.000 1.129 87 Y CA -0.440 57.315 58.100 -0.575 0.000 1.040 87 Y CB 4.095 42.288 38.460 -0.445 0.000 1.310 87 Y HN -0.304 7.889 8.280 -0.145 0.000 0.460 88 Y N -2.934 116.941 120.300 -0.708 0.000 2.596 88 Y HA 0.281 4.707 4.550 -0.207 0.000 0.326 88 Y C -0.598 174.652 175.900 -1.084 0.000 1.167 88 Y CA -1.178 56.576 58.100 -0.577 0.000 1.246 88 Y CB 3.580 41.870 38.460 -0.283 0.000 1.347 88 Y HN 0.796 8.611 8.280 -0.595 0.108 0.515 89 F N -5.254 115.002 119.950 0.510 0.000 2.672 89 F HA 0.741 5.865 4.527 0.565 -0.258 0.311 89 F C -1.865 174.077 175.800 0.238 0.000 1.113 89 F CA -0.823 57.421 58.000 0.406 0.000 0.996 89 F CB 4.577 43.697 39.000 0.199 0.000 1.286 89 F HN 0.002 8.667 8.300 0.610 0.000 0.441 90 R N -1.715 118.889 120.500 0.173 0.000 2.621 90 R HA 0.483 4.737 4.340 -0.142 0.000 0.284 90 R C -2.182 173.858 176.300 -0.434 0.000 0.998 90 R CA -1.275 54.664 56.100 -0.267 0.000 0.895 90 R CB 3.626 33.491 30.300 -0.725 0.000 1.195 90 R HN 0.280 8.693 8.270 0.238 0.000 0.450 91 V N 2.142 121.779 119.914 -0.461 0.000 2.398 91 V HA 0.498 4.439 4.120 -0.567 -0.161 0.286 91 V C -1.419 174.399 176.094 -0.459 0.000 1.026 91 V CA -1.481 60.491 62.300 -0.547 0.000 0.868 91 V CB 0.912 32.310 31.823 -0.709 0.000 0.982 91 V HN -0.025 7.955 8.190 -0.350 0.000 0.443 92 F N 5.676 125.498 119.950 -0.215 0.000 2.461 92 F HA 0.257 4.706 4.527 -0.129 0.000 0.337 92 F C -0.304 175.442 175.800 -0.091 0.000 1.079 92 F CA -1.623 56.290 58.000 -0.146 0.000 1.032 92 F CB 3.190 42.089 39.000 -0.169 0.000 1.327 92 F HN 0.747 8.844 8.300 -0.153 0.112 0.491 93 S N -0.793 114.990 115.700 0.139 0.000 2.605 93 S HA 0.289 4.631 4.470 -0.214 0.000 0.308 93 S C -1.519 172.999 174.600 -0.137 0.000 1.113 93 S CA -0.618 57.543 58.200 -0.066 0.000 1.049 93 S CB 2.335 65.531 63.200 -0.006 0.000 1.001 93 S HN 0.182 8.693 8.310 0.201 -0.081 0.480 94 E N 3.972 124.030 120.200 -0.235 0.000 2.370 94 E HA 0.801 5.325 4.350 -0.155 -0.267 0.259 94 E C -0.421 176.088 176.600 -0.153 0.000 0.947 94 E CA -2.209 54.080 56.400 -0.185 0.000 0.809 94 E CB 3.754 33.328 29.700 -0.210 0.000 1.300 94 E HN -0.493 7.641 8.360 -0.377 0.000 0.419 95 N N -4.992 113.658 118.700 -0.084 0.000 2.500 95 N HA -0.043 4.749 4.740 -0.037 -0.074 0.290 95 N C -0.306 175.198 175.510 -0.011 0.000 0.972 95 N CA 1.665 54.688 53.050 -0.045 0.000 1.622 95 N CB 0.298 38.753 38.487 -0.054 0.000 2.198 95 N HN 0.373 8.712 8.380 -0.068 0.000 1.246 96 M N -4.194 115.393 119.600 -0.021 0.000 1.593 96 M HA 0.234 4.719 4.480 0.008 0.000 0.222 96 M C 0.302 176.589 176.300 -0.021 0.000 1.003 96 M CA 1.448 56.742 55.300 -0.009 0.000 0.905 96 M CB -0.077 32.519 32.600 -0.007 0.000 1.788 96 M HN -0.495 7.771 8.290 -0.039 0.000 0.664 97 C N 1.979 121.258 119.300 -0.035 0.000 2.418 97 C HA -0.212 4.227 4.460 -0.034 0.000 0.280 97 C C 1.092 176.046 174.990 -0.060 0.000 1.223 97 C CA 2.530 61.522 59.018 -0.043 0.000 1.736 97 C CB 0.687 28.399 27.740 -0.046 0.000 2.056 97 C HN -0.049 8.297 8.230 -0.037 -0.138 0.459 98 G N -3.845 104.904 108.800 -0.085 0.000 2.513 98 G HA2 -0.111 3.910 3.960 -0.107 0.000 0.182 98 G HA3 -0.111 3.774 3.960 -0.126 0.000 0.182 98 G C -3.067 171.723 174.900 -0.184 0.000 1.190 98 G CA 0.033 45.059 45.100 -0.123 0.000 0.987 98 G HN -0.597 7.641 8.290 -0.086 0.000 0.479 99 L N 0.771 121.832 121.223 -0.270 0.000 2.312 99 L HA 0.329 4.592 4.340 -0.331 -0.122 0.281 99 L C 0.275 176.945 176.870 -0.332 0.000 1.070 99 L CA -1.997 52.590 54.840 -0.422 0.000 0.805 99 L CB 0.960 42.555 42.059 -0.774 0.000 1.174 99 L HN 0.040 8.109 8.230 -0.267 0.000 0.434 100 S N 3.397 118.998 115.700 -0.164 0.000 2.563 100 S HA -0.282 4.277 4.470 -0.033 -0.109 0.294 100 S C 0.407 175.012 174.600 0.008 0.000 1.279 100 S CA 1.369 59.573 58.200 0.007 0.000 1.069 100 S CB 0.760 64.056 63.200 0.161 0.000 0.828 100 S HN -0.062 8.279 8.310 -0.080 -0.079 0.497 101 E N 6.173 126.365 120.200 -0.013 0.000 2.097 101 E HA -0.261 4.051 4.350 -0.063 0.000 0.196 101 E C -0.340 176.300 176.600 0.067 0.000 1.000 101 E CA 3.067 59.460 56.400 -0.011 0.000 0.804 101 E CB 0.566 30.254 29.700 -0.020 0.000 0.740 101 E HN 0.452 8.799 8.360 -0.021 0.000 0.454 102 D N -3.512 116.936 120.400 0.081 0.000 2.269 102 D HA 0.261 4.923 4.640 0.037 0.000 0.244 102 D C -2.070 174.258 176.300 0.048 0.000 0.992 102 D CA -0.580 53.450 54.000 0.051 0.000 0.894 102 D CB 2.569 43.372 40.800 0.004 0.000 1.248 102 D HN -0.836 7.574 8.370 0.064 -0.001 0.468 103 A N 0.510 123.258 122.820 -0.120 0.000 2.393 103 A HA 0.501 4.685 4.320 -0.226 0.000 0.306 103 A C -0.354 177.087 177.584 -0.239 0.000 1.050 103 A CA -0.932 50.908 52.037 -0.328 0.000 0.724 103 A CB 3.040 21.475 19.000 -0.942 0.000 1.248 103 A HN 0.116 8.180 8.150 -0.144 0.000 0.424 104 T N 6.927 121.380 114.554 -0.169 0.000 2.848 104 T HA -0.126 4.185 4.350 -0.064 0.000 0.283 104 T C -0.454 174.202 174.700 -0.073 0.000 0.919 104 T CA 0.952 63.004 62.100 -0.082 0.000 1.071 104 T CB 0.047 68.905 68.868 -0.017 0.000 0.912 104 T HN 0.299 8.443 8.240 -0.162 0.000 0.570 105 M N 8.886 128.448 119.600 -0.063 0.000 2.211 105 M HA 0.136 4.817 4.480 0.025 -0.186 0.356 105 M C 0.005 176.367 176.300 0.104 0.000 1.216 105 M CA -0.087 55.222 55.300 0.015 0.000 1.134 105 M CB 1.992 34.581 32.600 -0.020 0.000 1.564 105 M HN -0.130 8.113 8.290 -0.078 0.000 0.463 106 T N 2.946 117.621 114.554 0.202 0.000 2.800 106 T HA -0.270 4.382 4.350 0.161 -0.206 0.283 106 T C 0.841 175.656 174.700 0.191 0.000 0.999 106 T CA 0.554 62.782 62.100 0.213 0.000 1.176 106 T CB 0.334 69.383 68.868 0.302 0.000 0.973 106 T HN -0.085 8.316 8.240 0.269 0.000 0.519 107 K N 4.782 125.261 120.400 0.132 0.000 2.189 107 K HA -0.401 3.975 4.320 0.094 0.000 0.207 107 K C -0.132 176.552 176.600 0.139 0.000 1.046 107 K CA 2.573 58.925 56.287 0.109 0.000 0.928 107 K CB 0.217 32.765 32.500 0.080 0.000 0.720 107 K HN 0.601 8.918 8.250 0.113 0.000 0.458 108 E N -5.265 115.033 120.200 0.163 0.000 2.445 108 E HA 0.187 4.648 4.350 0.184 0.000 0.273 108 E C -1.930 174.786 176.600 0.193 0.000 0.961 108 E CA -1.536 54.961 56.400 0.161 0.000 0.807 108 E CB 4.117 33.871 29.700 0.089 0.000 1.362 108 E HN -0.461 7.969 8.360 0.163 0.028 0.453 109 S N -1.328 114.417 115.700 0.076 0.000 2.687 109 S HA 0.156 4.721 4.470 0.086 -0.044 0.283 109 S C -0.812 173.822 174.600 0.057 0.000 1.170 109 S CA -0.582 57.596 58.200 -0.038 0.000 1.008 109 S CB 1.999 64.926 63.200 -0.455 0.000 1.026 109 S HN 0.020 8.349 8.310 0.032 0.000 0.541 110 A N 1.031 123.954 122.820 0.171 0.000 2.260 110 A HA 0.378 4.758 4.320 0.100 0.000 0.314 110 A C -1.502 176.158 177.584 0.128 0.000 1.257 110 A CA -1.133 51.009 52.037 0.176 0.000 0.871 110 A CB 0.991 20.144 19.000 0.255 0.000 1.166 110 A HN 0.111 8.425 8.150 0.274 0.000 0.522 111 V N 5.170 125.118 119.914 0.057 0.000 2.408 111 V HA 0.034 4.311 4.120 0.021 -0.144 0.267 111 V C -0.475 175.658 176.094 0.064 0.000 1.047 111 V CA -0.103 62.218 62.300 0.035 0.000 0.937 111 V CB 0.242 32.062 31.823 -0.004 0.000 0.999 111 V HN 0.283 8.497 8.190 0.039 0.000 0.472 112 I N 6.891 127.522 120.570 0.102 0.000 2.588 112 I HA -0.144 4.057 4.170 0.052 0.000 0.283 112 I C -1.184 174.963 176.117 0.049 0.000 1.119 112 I CA -0.690 60.659 61.300 0.083 0.000 1.419 112 I CB -1.290 36.792 38.000 0.136 0.000 1.394 112 I HN 0.350 8.641 8.210 0.135 0.000 0.562 113 A N 7.821 130.663 122.820 0.038 0.000 2.586 113 A HA 0.077 4.416 4.320 0.031 0.000 0.296 113 A C -1.568 176.047 177.584 0.052 0.000 1.040 113 A CA 0.107 52.167 52.037 0.038 0.000 0.701 113 A CB 2.638 21.659 19.000 0.034 0.000 1.277 113 A HN 0.148 8.317 8.150 0.032 0.000 0.413 114 R N 1.346 121.875 120.500 0.049 0.000 4.576 114 R HA -0.004 4.385 4.340 0.082 0.000 0.185 114 R C -1.233 175.111 176.300 0.073 0.000 1.837 114 R CA 0.902 57.041 56.100 0.065 0.000 1.520 114 R CB -1.582 28.747 30.300 0.049 0.000 1.403 114 R HN 0.368 8.661 8.270 0.037 0.000 0.831 115 D N -1.175 119.281 120.400 0.092 0.000 2.639 115 D HA 0.189 4.873 4.640 0.074 0.000 0.271 115 D C -2.120 174.247 176.300 0.112 0.000 1.254 115 D CA -0.177 53.873 54.000 0.083 0.000 0.810 115 D CB 3.594 44.428 40.800 0.056 0.000 1.351 115 D HN -0.079 8.295 8.370 0.108 0.061 0.427 116 G N -1.469 107.381 108.800 0.084 0.000 2.659 116 G HA2 0.069 4.094 3.960 0.109 0.000 0.291 116 G HA3 0.069 4.079 3.960 0.084 0.000 0.291 116 G C -1.763 173.171 174.900 0.057 0.000 1.379 116 G CA 0.366 45.518 45.100 0.086 0.000 1.254 116 G HN -0.091 8.236 8.290 0.061 0.000 0.590 117 K N 5.085 125.525 120.400 0.066 0.000 2.263 117 K HA 0.257 4.623 4.320 0.077 0.000 0.272 117 K C 0.041 176.711 176.600 0.117 0.000 1.033 117 K CA -1.744 54.596 56.287 0.089 0.000 0.884 117 K CB 0.541 33.098 32.500 0.096 0.000 1.107 117 K HN 0.240 8.530 8.250 0.067 0.000 0.460 118 I N 8.011 128.637 120.570 0.094 0.000 2.352 118 I HA -0.092 4.117 4.170 0.065 0.000 0.303 118 I C -0.363 175.830 176.117 0.126 0.000 1.194 118 I CA 0.486 61.831 61.300 0.075 0.000 1.518 118 I CB -0.871 37.138 38.000 0.015 0.000 1.489 118 I HN 0.605 8.857 8.210 0.070 0.000 0.702 119 Y N 5.410 125.708 120.300 -0.004 0.000 2.470 119 Y HA -0.157 4.392 4.550 -0.001 0.000 0.302 119 Y C -1.095 174.802 175.900 -0.004 0.000 1.194 119 Y CA 0.297 58.397 58.100 -0.000 0.000 1.271 119 Y CB 0.145 38.610 38.460 0.009 0.000 1.092 119 Y HN -0.214 8.210 8.280 0.273 0.020 0.513 120 K N 0.000 120.432 120.400 0.053 0.000 2.780 120 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 120 K CA 0.000 56.293 56.287 0.010 0.000 0.838 120 K CB 0.000 32.525 32.500 0.041 0.000 1.064 120 K HN 0.000 8.183 8.250 0.056 0.100 0.543