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 2kq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDRTEYDVY TDGSYVNGQY AWAYAFVKDG KVHYEDADVG KNPAAATMRN DATA SEQUENCE VAGEIAAALY AVKKASQLGV KIRILHDYAG IAFWATGEWK AKNEFTQAYA DATA SEQUENCE KLMNQYRGIY SFEKVKAHSG NEFNDYVDMK AKSALGIRDL EHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.462 4.480 -0.030 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 D N 3.298 123.672 120.400 -0.043 0.000 2.490 2 D HA 0.171 4.790 4.640 -0.036 0.000 0.232 2 D C -0.398 175.847 176.300 -0.091 0.000 1.053 2 D CA -0.121 53.850 54.000 -0.049 0.000 0.914 2 D CB 2.612 43.391 40.800 -0.036 0.000 1.431 2 D HN -0.016 8.325 8.370 -0.049 0.000 0.483 3 D N -0.436 119.902 120.400 -0.103 0.000 2.344 3 D HA -0.129 4.346 4.640 -0.276 0.000 0.242 3 D C -0.518 175.592 176.300 -0.316 0.000 1.159 3 D CA 0.338 54.199 54.000 -0.232 0.000 0.859 3 D CB -0.746 39.968 40.800 -0.144 0.000 0.925 3 D HN 0.242 8.577 8.370 -0.057 0.000 0.510 4 R N -1.570 118.829 120.500 -0.169 0.000 2.189 4 R HA -0.138 4.150 4.340 -0.086 0.000 0.218 4 R C 0.682 176.884 176.300 -0.163 0.000 1.074 4 R CA 1.346 57.373 56.100 -0.122 0.000 0.991 4 R CB 0.446 30.713 30.300 -0.055 0.000 0.883 4 R HN -0.325 7.752 8.270 -0.119 0.122 0.457 5 T N -0.748 113.688 114.554 -0.196 0.000 2.997 5 T HA 0.076 4.355 4.350 -0.118 0.000 0.311 5 T C -0.249 174.310 174.700 -0.236 0.000 1.079 5 T CA -0.438 61.564 62.100 -0.164 0.000 0.982 5 T CB -0.466 68.334 68.868 -0.115 0.000 1.032 5 T HN -0.719 7.357 8.240 -0.201 0.044 0.581 6 E N 3.419 123.493 120.200 -0.210 0.000 9.212 6 E HA -0.463 3.857 4.350 -0.050 0.000 0.454 6 E C -2.053 174.323 176.600 -0.373 0.000 1.405 6 E CA 1.800 58.100 56.400 -0.166 0.000 2.440 6 E CB -0.503 29.140 29.700 -0.095 0.000 1.035 6 E HN -0.093 8.179 8.360 -0.146 0.000 0.400 7 Y N -2.769 117.513 120.300 -0.030 0.000 2.492 7 Y HA 0.130 4.660 4.550 -0.032 0.000 0.346 7 Y C -1.403 174.451 175.900 -0.077 0.000 0.997 7 Y CA -0.190 57.891 58.100 -0.032 0.000 1.025 7 Y CB 3.278 41.742 38.460 0.007 0.000 1.263 7 Y HN 0.076 8.418 8.280 0.104 0.000 0.454 8 D N 2.040 122.458 120.400 0.030 0.000 2.256 8 D HA 0.410 4.959 4.640 -0.152 0.000 0.246 8 D C -1.949 174.234 176.300 -0.196 0.000 1.042 8 D CA -0.567 53.337 54.000 -0.160 0.000 0.841 8 D CB 3.342 43.956 40.800 -0.310 0.000 1.223 8 D HN 0.052 8.467 8.370 0.076 0.000 0.470 9 V N 1.621 121.380 119.914 -0.258 0.000 2.409 9 V HA 0.300 4.287 4.120 -0.221 0.000 0.290 9 V C -1.044 174.909 176.094 -0.234 0.000 1.017 9 V CA -1.419 60.756 62.300 -0.209 0.000 0.841 9 V CB 0.707 32.487 31.823 -0.072 0.000 1.003 9 V HN 0.308 8.341 8.190 -0.262 0.000 0.426 10 Y N 7.421 127.683 120.300 -0.064 0.000 2.336 10 Y HA 0.012 4.536 4.550 -0.044 0.000 0.335 10 Y C -0.475 175.348 175.900 -0.129 0.000 1.046 10 Y CA 0.601 58.664 58.100 -0.061 0.000 1.198 10 Y CB 1.145 39.590 38.460 -0.025 0.000 1.182 10 Y HN -0.041 8.187 8.280 -0.086 0.000 0.502 11 T N 3.769 118.319 114.554 -0.006 0.000 3.502 11 T HA 0.152 4.528 4.350 -0.353 -0.238 0.310 11 T C -0.914 173.592 174.700 -0.324 0.000 0.902 11 T CA -0.185 61.760 62.100 -0.258 0.000 0.964 11 T CB 0.644 69.301 68.868 -0.353 0.000 1.200 11 T HN 0.478 8.762 8.240 0.074 0.000 0.599 12 D N 4.169 124.459 120.400 -0.184 0.000 2.558 12 D HA 0.071 4.346 4.640 -0.609 0.000 0.221 12 D C -0.409 175.715 176.300 -0.293 0.000 1.143 12 D CA -0.735 53.104 54.000 -0.268 0.000 1.010 12 D CB -0.460 40.358 40.800 0.029 0.000 1.068 12 D HN -0.627 7.928 8.370 -0.024 -0.200 0.511 13 G N 2.542 111.033 108.800 -0.514 0.000 2.404 13 G HA2 0.142 4.187 3.960 -0.132 0.000 0.316 13 G HA3 0.142 3.993 3.960 -0.182 0.000 0.316 13 G C -0.198 174.682 174.900 -0.033 0.000 1.074 13 G CA -0.923 44.048 45.100 -0.215 0.000 0.989 13 G HN -0.529 7.164 8.290 -0.914 0.048 0.430 14 S N 7.055 122.767 115.700 0.021 0.000 2.546 14 S HA -0.229 4.345 4.470 0.172 0.000 0.290 14 S C -0.088 174.528 174.600 0.027 0.000 1.262 14 S CA 0.762 58.986 58.200 0.039 0.000 1.083 14 S CB 0.318 63.472 63.200 -0.076 0.000 0.859 14 S HN 0.357 9.112 8.310 -0.028 -0.462 0.495 15 Y N 1.497 121.874 120.300 0.128 0.000 2.480 15 Y HA 0.013 4.625 4.550 0.028 -0.046 0.338 15 Y C -0.647 175.219 175.900 -0.057 0.000 1.220 15 Y CA -0.839 57.263 58.100 0.003 0.000 1.430 15 Y CB 0.597 38.949 38.460 -0.181 0.000 1.311 15 Y HN -0.341 8.059 8.280 0.198 0.000 0.575 16 V N 3.332 123.268 119.914 0.036 0.000 2.588 16 V HA 0.184 4.257 4.120 -0.078 0.000 0.304 16 V C -1.009 175.091 176.094 0.010 0.000 1.042 16 V CA -1.544 60.743 62.300 -0.021 0.000 0.877 16 V CB 2.532 34.338 31.823 -0.029 0.000 0.996 16 V HN -0.261 7.975 8.190 0.076 0.000 0.425 17 N N 8.616 127.320 118.700 0.008 0.000 2.741 17 N HA -0.304 4.441 4.740 0.009 0.000 0.250 17 N C -0.162 175.348 175.510 0.001 0.000 1.115 17 N CA 1.014 54.069 53.050 0.008 0.000 0.724 17 N CB -1.195 37.293 38.487 0.002 0.000 1.090 17 N HN 0.840 9.214 8.380 -0.010 0.000 0.558 18 G N -6.107 102.710 108.800 0.028 0.000 2.234 18 G HA2 -0.501 3.363 3.960 -0.160 0.000 0.260 18 G HA3 -0.501 3.397 3.960 -0.104 0.000 0.260 18 G C -0.405 174.302 174.900 -0.322 0.000 0.987 18 G CA 0.301 45.325 45.100 -0.127 0.000 0.625 18 G HN 0.244 8.587 8.290 0.131 0.025 0.532 19 Q N 1.218 120.931 119.800 -0.145 0.000 2.297 19 Q HA -0.004 4.289 4.340 -0.078 0.000 0.267 19 Q C -0.747 175.190 176.000 -0.106 0.000 1.006 19 Q CA -0.120 55.626 55.803 -0.095 0.000 0.896 19 Q CB 0.430 29.167 28.738 -0.001 0.000 1.186 19 Q HN -0.501 7.530 8.270 -0.055 0.206 0.392 20 Y N 4.183 124.543 120.300 0.099 0.000 2.320 20 Y HA 0.061 4.739 4.550 0.213 0.000 0.334 20 Y C -0.795 175.195 175.900 0.150 0.000 1.055 20 Y CA -0.293 57.892 58.100 0.142 0.000 1.143 20 Y CB 1.765 40.279 38.460 0.090 0.000 1.193 20 Y HN 0.160 8.524 8.280 0.140 0.000 0.477 21 A N 3.047 126.058 122.820 0.318 0.000 2.413 21 A HA 0.260 4.686 4.320 0.178 0.000 0.307 21 A C -1.884 175.829 177.584 0.214 0.000 1.087 21 A CA -1.333 50.804 52.037 0.167 0.000 0.750 21 A CB 2.830 21.833 19.000 0.005 0.000 1.296 21 A HN 0.184 8.554 8.150 0.367 0.000 0.423 22 W N -1.201 120.196 121.300 0.162 0.000 2.361 22 W HA 0.322 5.016 4.660 0.057 0.000 0.309 22 W C -2.885 173.660 176.519 0.044 0.000 1.122 22 W CA -2.164 55.255 57.345 0.123 0.000 1.208 22 W CB 0.412 30.051 29.460 0.298 0.000 1.246 22 W HN 0.280 8.353 8.180 -0.177 0.000 0.490 23 A N 3.306 126.119 122.820 -0.013 0.000 2.371 23 A HA 0.644 5.122 4.320 0.017 -0.148 0.311 23 A C -2.457 174.973 177.584 -0.258 0.000 1.068 23 A CA -1.383 50.608 52.037 -0.077 0.000 0.744 23 A CB 3.276 22.196 19.000 -0.134 0.000 1.239 23 A HN 0.451 8.508 8.150 -0.154 0.000 0.435 24 Y N 0.861 121.253 120.300 0.153 0.000 2.470 24 Y HA 0.866 5.646 4.550 -0.020 -0.242 0.341 24 Y C -2.019 173.829 175.900 -0.086 0.000 1.021 24 Y CA -1.401 56.706 58.100 0.012 0.000 1.025 24 Y CB 5.113 43.575 38.460 0.003 0.000 1.266 24 Y HN 0.745 9.190 8.280 0.275 0.000 0.448 25 A N 1.540 124.355 122.820 -0.009 0.000 2.375 25 A HA 0.614 5.034 4.320 -0.075 -0.145 0.291 25 A C -2.051 175.474 177.584 -0.099 0.000 1.160 25 A CA -1.439 50.587 52.037 -0.018 0.000 0.747 25 A CB 2.612 21.697 19.000 0.142 0.000 1.170 25 A HN 0.688 8.834 8.150 -0.006 0.000 0.458 26 F N 5.154 125.066 119.950 -0.064 0.000 2.439 26 F HA 0.110 4.673 4.527 0.059 0.000 0.356 26 F C -1.059 174.787 175.800 0.076 0.000 1.161 26 F CA 0.205 58.222 58.000 0.028 0.000 1.151 26 F CB 0.559 39.596 39.000 0.061 0.000 1.222 26 F HN -0.051 8.265 8.300 0.026 0.000 0.558 27 V N 4.934 124.947 119.914 0.165 0.000 2.459 27 V HA 0.515 4.846 4.120 0.102 -0.149 0.295 27 V C -1.939 174.211 176.094 0.094 0.000 1.029 27 V CA -1.752 60.602 62.300 0.089 0.000 0.874 27 V CB 2.663 34.492 31.823 0.010 0.000 0.985 27 V HN -0.022 8.224 8.190 0.094 0.000 0.438 28 K N 7.924 128.371 120.400 0.078 0.000 2.427 28 K HA 0.396 4.751 4.320 0.059 0.000 0.252 28 K C -0.921 175.675 176.600 -0.008 0.000 0.931 28 K CA -0.929 55.397 56.287 0.064 0.000 0.793 28 K CB 3.058 35.631 32.500 0.122 0.000 1.211 28 K HN 0.655 8.946 8.250 0.067 0.000 0.426 29 D N 2.068 122.437 120.400 -0.052 0.000 3.046 29 D HA -0.345 4.252 4.640 -0.072 0.000 0.210 29 D C -0.144 176.118 176.300 -0.063 0.000 1.124 29 D CA 1.134 55.101 54.000 -0.056 0.000 0.986 29 D CB -0.148 40.636 40.800 -0.028 0.000 1.118 29 D HN 0.797 9.118 8.370 -0.083 0.000 0.416 30 G N -5.899 102.846 108.800 -0.092 0.000 2.175 30 G HA2 -0.441 3.430 3.960 -0.149 0.000 0.244 30 G HA3 -0.441 3.465 3.960 -0.090 0.000 0.244 30 G C -0.692 174.038 174.900 -0.282 0.000 0.982 30 G CA 0.140 45.153 45.100 -0.144 0.000 0.641 30 G HN 0.271 8.444 8.290 -0.086 0.065 0.527 31 K N 1.591 121.883 120.400 -0.180 0.000 2.213 31 K HA 0.334 4.479 4.320 -0.291 0.000 0.270 31 K C -1.022 175.497 176.600 -0.135 0.000 1.002 31 K CA -2.295 53.886 56.287 -0.177 0.000 0.868 31 K CB 0.885 33.364 32.500 -0.034 0.000 1.093 31 K HN -0.119 7.873 8.250 -0.099 0.198 0.454 32 V N 5.939 125.730 119.914 -0.205 0.000 2.427 32 V HA -0.162 4.083 4.120 0.015 -0.116 0.268 32 V C -0.087 176.060 176.094 0.088 0.000 1.046 32 V CA 0.421 62.693 62.300 -0.047 0.000 0.970 32 V CB -0.119 31.656 31.823 -0.080 0.000 1.001 32 V HN 0.581 8.571 8.190 -0.333 0.000 0.476 33 H N 10.598 129.738 119.070 0.116 0.000 2.363 33 H HA -0.152 4.480 4.556 0.127 0.000 0.301 33 H C -0.861 174.653 175.328 0.310 0.000 1.074 33 H CA 2.364 58.529 56.048 0.195 0.000 1.354 33 H CB 1.289 31.202 29.762 0.251 0.000 1.397 33 H HN 0.502 8.969 8.280 0.312 0.000 0.516 34 Y N -7.712 112.664 120.300 0.126 0.000 2.732 34 Y HA 0.099 4.654 4.550 0.009 0.000 0.342 34 Y C -3.396 172.636 175.900 0.220 0.000 1.203 34 Y CA -1.376 56.777 58.100 0.087 0.000 1.092 34 Y CB 1.322 39.812 38.460 0.049 0.000 1.345 34 Y HN -0.749 7.730 8.280 0.331 0.000 0.458 35 E N -0.707 119.498 120.200 0.009 0.000 2.429 35 E HA 0.775 5.117 4.350 -0.226 -0.128 0.276 35 E C -1.976 174.717 176.600 0.154 0.000 0.953 35 E CA -1.621 54.763 56.400 -0.026 0.000 0.787 35 E CB 3.147 32.892 29.700 0.075 0.000 1.307 35 E HN -0.095 8.391 8.360 0.209 0.000 0.458 36 D N -0.522 119.978 120.400 0.167 0.000 2.671 36 D HA 0.289 5.014 4.640 0.141 0.000 0.273 36 D C -2.466 173.884 176.300 0.084 0.000 1.264 36 D CA -0.063 54.047 54.000 0.182 0.000 0.788 36 D CB 3.786 44.772 40.800 0.310 0.000 1.324 36 D HN 0.452 8.910 8.370 0.146 0.000 0.424 37 A N -0.487 122.259 122.820 -0.122 0.000 2.565 37 A HA 0.629 4.804 4.320 -0.539 -0.178 0.298 37 A C -2.778 174.450 177.584 -0.594 0.000 1.062 37 A CA -0.700 51.103 52.037 -0.390 0.000 0.723 37 A CB 3.169 22.048 19.000 -0.202 0.000 1.282 37 A HN 0.138 8.230 8.150 -0.097 0.000 0.400 38 D N -0.791 118.961 120.400 -1.080 0.000 2.692 38 D HA 0.373 4.771 4.640 -0.404 0.000 0.290 38 D C -1.851 174.016 176.300 -0.721 0.000 1.281 38 D CA -0.805 52.753 54.000 -0.736 0.000 0.804 38 D CB 3.893 44.384 40.800 -0.516 0.000 1.331 38 D HN 0.203 7.612 8.370 -1.602 0.000 0.432 39 V N -4.240 115.537 119.914 -0.228 0.000 2.837 39 V HA 0.191 4.320 4.120 0.014 0.000 0.310 39 V C -0.700 175.540 176.094 0.243 0.000 1.059 39 V CA -1.544 60.762 62.300 0.010 0.000 1.004 39 V CB 1.455 33.308 31.823 0.050 0.000 1.045 39 V HN 0.238 8.342 8.190 -0.144 0.000 0.465 40 G N 1.261 110.270 108.800 0.349 0.000 2.940 40 G HA2 -0.406 3.721 3.960 0.278 0.000 0.273 40 G HA3 -0.406 3.734 3.960 0.300 0.000 0.273 40 G C -1.365 173.860 174.900 0.541 0.000 1.030 40 G CA -0.223 45.099 45.100 0.370 0.000 1.066 40 G HN 0.326 8.802 8.290 0.310 0.000 0.466 41 K N 3.614 124.271 120.400 0.428 0.000 2.290 41 K HA 0.058 4.330 4.320 -0.081 0.000 0.250 41 K C -1.980 174.769 176.600 0.248 0.000 1.092 41 K CA -0.457 55.943 56.287 0.188 0.000 1.006 41 K CB -0.640 31.978 32.500 0.196 0.000 1.549 41 K HN 0.221 8.692 8.250 0.369 0.000 0.436 42 N N 4.920 123.701 118.700 0.135 0.000 2.284 42 N HA 0.427 5.401 4.740 0.391 0.000 0.289 42 N C -1.205 174.238 175.510 -0.111 0.000 1.179 42 N CA -1.594 51.549 53.050 0.154 0.000 0.774 42 N CB 1.709 40.320 38.487 0.207 0.000 1.548 42 N HN -0.667 7.758 8.380 0.076 0.000 0.473 43 P HA -0.124 4.066 4.420 -0.383 0.000 0.216 43 P C 0.429 177.655 177.300 -0.123 0.000 1.150 43 P CA 2.089 64.997 63.100 -0.319 0.000 0.837 43 P CB 0.182 31.628 31.700 -0.423 0.000 0.786 44 A N -4.178 118.624 122.820 -0.030 0.000 2.209 44 A HA -0.085 4.242 4.320 0.011 0.000 0.212 44 A C 0.804 178.410 177.584 0.037 0.000 1.158 44 A CA 1.330 53.380 52.037 0.022 0.000 0.742 44 A CB -0.964 18.074 19.000 0.063 0.000 0.790 44 A HN 0.289 8.417 8.150 -0.006 0.019 0.472 45 A N -2.329 120.513 122.820 0.036 0.000 2.209 45 A HA -0.118 4.263 4.320 0.101 0.000 0.212 45 A C 1.097 178.726 177.584 0.075 0.000 1.158 45 A CA 1.610 53.698 52.037 0.084 0.000 0.742 45 A CB -0.836 18.244 19.000 0.133 0.000 0.790 45 A HN -0.287 7.671 8.150 0.005 0.195 0.472 46 A N -1.538 121.297 122.820 0.026 0.000 2.070 46 A HA 0.054 4.639 4.320 0.039 -0.242 0.220 46 A C 1.448 179.058 177.584 0.045 0.000 1.159 46 A CA 2.211 54.263 52.037 0.025 0.000 0.656 46 A CB -0.565 18.428 19.000 -0.012 0.000 0.800 46 A HN -0.520 7.553 8.150 -0.003 0.075 0.453 47 T N -0.053 114.530 114.554 0.048 0.000 2.849 47 T HA -0.339 4.036 4.350 0.040 0.000 0.270 47 T C 0.951 175.687 174.700 0.061 0.000 1.066 47 T CA 3.637 65.766 62.100 0.049 0.000 1.130 47 T CB 0.032 68.930 68.868 0.050 0.000 0.864 47 T HN -0.530 7.699 8.240 0.046 0.038 0.481 48 M N -2.279 117.369 119.600 0.081 0.000 2.858 48 M HA -0.036 4.489 4.480 0.075 0.000 0.255 48 M C -0.184 176.184 176.300 0.113 0.000 1.336 48 M CA 2.008 57.363 55.300 0.092 0.000 1.220 48 M CB 1.860 34.523 32.600 0.106 0.000 1.252 48 M HN -0.478 7.721 8.290 0.089 0.144 0.538 49 R N -0.395 120.194 120.500 0.147 0.000 2.275 49 R HA 0.224 4.670 4.340 0.177 0.000 0.326 49 R C -0.726 175.660 176.300 0.144 0.000 0.973 49 R CA -0.746 55.470 56.100 0.194 0.000 0.854 49 R CB 0.162 30.669 30.300 0.346 0.000 1.156 49 R HN 0.249 8.606 8.270 0.144 0.000 0.487 50 N N 4.719 123.486 118.700 0.111 0.000 2.434 50 N HA -0.084 4.683 4.740 0.045 0.000 0.196 50 N C 0.860 176.410 175.510 0.066 0.000 1.183 50 N CA 1.413 54.501 53.050 0.064 0.000 0.849 50 N CB -0.114 38.398 38.487 0.040 0.000 0.992 50 N HN 0.583 9.032 8.380 0.115 0.000 0.460 51 V N 0.838 120.833 119.914 0.135 0.000 2.546 51 V HA -0.365 4.187 4.120 0.188 -0.319 0.254 51 V C 1.553 177.681 176.094 0.057 0.000 1.076 51 V CA 2.736 65.142 62.300 0.176 0.000 1.087 51 V CB -1.388 30.642 31.823 0.345 0.000 0.674 51 V HN -0.184 8.005 8.190 0.185 0.113 0.470 52 A N -1.356 121.452 122.820 -0.019 0.000 2.084 52 A HA -0.300 3.935 4.320 -0.142 0.000 0.221 52 A C 2.173 179.718 177.584 -0.065 0.000 1.161 52 A CA 2.790 54.772 52.037 -0.091 0.000 0.653 52 A CB -0.793 18.137 19.000 -0.116 0.000 0.802 52 A HN -0.389 7.728 8.150 0.001 0.033 0.457 53 G N -2.386 106.393 108.800 -0.036 0.000 2.433 53 G HA2 -0.350 3.592 3.960 -0.031 0.000 0.216 53 G HA3 -0.350 3.590 3.960 -0.035 0.000 0.216 53 G C 1.335 176.200 174.900 -0.058 0.000 1.186 53 G CA 1.997 47.074 45.100 -0.038 0.000 0.779 53 G HN 0.283 8.399 8.290 -0.016 0.165 0.543 54 E N 2.165 122.316 120.200 -0.082 0.000 2.106 54 E HA -0.262 3.985 4.350 -0.171 0.000 0.192 54 E C 2.592 179.088 176.600 -0.173 0.000 0.984 54 E CA 2.797 59.093 56.400 -0.174 0.000 0.806 54 E CB -0.408 29.142 29.700 -0.250 0.000 0.750 54 E HN -0.667 7.663 8.360 -0.051 0.000 0.458 55 I N -0.804 119.717 120.570 -0.081 0.000 2.361 55 I HA -0.458 3.751 4.170 0.066 0.000 0.251 55 I C 1.793 177.865 176.117 -0.075 0.000 1.133 55 I CA 3.359 64.637 61.300 -0.037 0.000 1.413 55 I CB -0.420 37.520 38.000 -0.100 0.000 1.073 55 I HN -0.306 7.872 8.210 -0.053 0.000 0.424 56 A N -0.814 121.963 122.820 -0.070 0.000 1.929 56 A HA -0.227 4.026 4.320 -0.112 0.000 0.216 56 A C 1.672 179.288 177.584 0.053 0.000 1.176 56 A CA 2.889 54.897 52.037 -0.048 0.000 0.628 56 A CB -0.950 18.042 19.000 -0.014 0.000 0.816 56 A HN -0.011 7.887 8.150 -0.068 0.211 0.444 57 A N -2.515 120.352 122.820 0.078 0.000 2.014 57 A HA -0.173 4.426 4.320 0.465 0.000 0.218 57 A C 1.830 179.476 177.584 0.104 0.000 1.163 57 A CA 2.331 54.468 52.037 0.167 0.000 0.652 57 A CB -0.532 18.468 19.000 0.001 0.000 0.808 57 A HN -0.379 7.692 8.150 0.002 0.081 0.449 58 A N -1.246 121.574 122.820 -0.000 0.000 2.067 58 A HA -0.218 4.091 4.320 -0.019 0.000 0.219 58 A C 1.595 179.161 177.584 -0.030 0.000 1.158 58 A CA 2.728 54.767 52.037 0.003 0.000 0.661 58 A CB -0.839 18.228 19.000 0.112 0.000 0.801 58 A HN 0.256 8.184 8.150 -0.035 0.201 0.452 59 L N -2.323 118.849 121.223 -0.086 0.000 2.083 59 L HA -0.345 3.889 4.340 -0.176 0.000 0.209 59 L C 1.205 177.943 176.870 -0.221 0.000 1.083 59 L CA 3.084 57.800 54.840 -0.206 0.000 0.752 59 L CB -0.192 41.669 42.059 -0.330 0.000 0.899 59 L HN -0.733 7.304 8.230 -0.068 0.152 0.433 60 Y N -3.182 117.072 120.300 -0.076 0.000 2.293 60 Y HA -0.423 4.094 4.550 -0.054 0.000 0.291 60 Y C 2.088 177.942 175.900 -0.077 0.000 1.137 60 Y CA 3.343 61.404 58.100 -0.066 0.000 1.202 60 Y CB -1.091 37.333 38.460 -0.060 0.000 0.990 60 Y HN -0.812 7.387 8.280 0.021 0.093 0.537 61 A N -0.744 122.100 122.820 0.039 0.000 1.930 61 A HA -0.351 3.930 4.320 -0.065 0.000 0.217 61 A C 1.513 179.040 177.584 -0.096 0.000 1.175 61 A CA 3.034 55.022 52.037 -0.082 0.000 0.627 61 A CB -0.883 18.001 19.000 -0.194 0.000 0.815 61 A HN -0.357 7.714 8.150 0.053 0.110 0.443 62 V N -0.804 119.066 119.914 -0.074 0.000 2.343 62 V HA -0.562 3.538 4.120 -0.034 0.000 0.247 62 V C 1.739 177.811 176.094 -0.037 0.000 1.051 62 V CA 5.038 67.309 62.300 -0.049 0.000 1.036 62 V CB -0.432 31.356 31.823 -0.057 0.000 0.654 62 V HN 0.020 8.090 8.190 -0.072 0.078 0.451 63 K N -0.556 119.817 120.400 -0.046 0.000 2.097 63 K HA -0.299 3.997 4.320 -0.040 0.000 0.205 63 K C 2.702 179.308 176.600 0.010 0.000 1.050 63 K CA 3.057 59.328 56.287 -0.027 0.000 0.938 63 K CB -0.187 32.294 32.500 -0.032 0.000 0.718 63 K HN -0.323 7.814 8.250 -0.063 0.074 0.442 64 K N 0.246 120.660 120.400 0.023 0.000 2.097 64 K HA -0.177 4.425 4.320 0.041 -0.257 0.205 64 K C 1.882 178.507 176.600 0.041 0.000 1.050 64 K CA 2.916 59.224 56.287 0.036 0.000 0.938 64 K CB -0.064 32.457 32.500 0.036 0.000 0.718 64 K HN 0.203 8.282 8.250 0.021 0.184 0.442 65 A N -2.149 120.692 122.820 0.035 0.000 1.978 65 A HA -0.240 4.147 4.320 0.112 0.000 0.220 65 A C 1.880 179.497 177.584 0.055 0.000 1.170 65 A CA 3.058 55.137 52.037 0.069 0.000 0.636 65 A CB -1.033 18.009 19.000 0.070 0.000 0.810 65 A HN 0.017 8.061 8.150 0.008 0.111 0.448 66 S N -2.711 113.009 115.700 0.033 0.000 2.383 66 S HA -0.437 4.049 4.470 0.026 0.000 0.229 66 S C 1.948 176.566 174.600 0.031 0.000 1.030 66 S CA 3.755 61.971 58.200 0.026 0.000 1.002 66 S CB -0.256 62.952 63.200 0.014 0.000 0.829 66 S HN -0.546 7.761 8.310 0.023 0.017 0.467 67 Q N 0.432 120.252 119.800 0.034 0.000 2.172 67 Q HA -0.261 4.096 4.340 0.028 0.000 0.200 67 Q C 1.277 177.298 176.000 0.035 0.000 0.964 67 Q CA 2.479 58.302 55.803 0.033 0.000 0.855 67 Q CB -0.109 28.649 28.738 0.034 0.000 0.918 67 Q HN -0.456 7.707 8.270 0.035 0.128 0.444 68 L N -2.948 118.303 121.223 0.046 0.000 2.341 68 L HA 0.017 4.380 4.340 0.038 0.000 0.214 68 L C 0.880 177.772 176.870 0.038 0.000 1.115 68 L CA 0.647 55.515 54.840 0.047 0.000 0.820 68 L CB 0.256 42.358 42.059 0.071 0.000 0.944 68 L HN -0.683 7.457 8.230 0.054 0.122 0.452 69 G N -2.645 106.178 108.800 0.039 0.000 2.144 69 G HA2 -0.338 3.639 3.960 0.027 0.000 0.218 69 G HA3 -0.338 3.636 3.960 0.023 0.000 0.218 69 G C -0.758 174.161 174.900 0.033 0.000 0.988 69 G CA 0.133 45.251 45.100 0.030 0.000 0.659 69 G HN -0.141 8.052 8.290 0.043 0.124 0.522 70 V N -3.764 116.180 119.914 0.051 0.000 3.166 70 V HA 0.476 4.618 4.120 0.037 0.000 0.317 70 V C -2.479 173.659 176.094 0.074 0.000 1.136 70 V CA -2.289 60.047 62.300 0.059 0.000 1.035 70 V CB 2.792 34.662 31.823 0.078 0.000 1.110 70 V HN -0.569 7.620 8.190 0.062 0.038 0.450 71 K N -3.142 117.304 120.400 0.076 0.000 2.507 71 K HA 0.226 4.599 4.320 0.088 0.000 0.284 71 K C -1.496 175.153 176.600 0.081 0.000 1.038 71 K CA -1.031 55.301 56.287 0.075 0.000 0.903 71 K CB 2.560 35.086 32.500 0.043 0.000 1.531 71 K HN -0.355 7.934 8.250 0.064 0.000 0.430 72 I N -4.800 115.813 120.570 0.072 0.000 3.067 72 I HA 0.540 4.734 4.170 0.041 0.000 0.312 72 I C -1.676 174.421 176.117 -0.033 0.000 1.073 72 I CA -2.136 59.194 61.300 0.049 0.000 1.016 72 I CB 3.896 41.952 38.000 0.093 0.000 1.227 72 I HN -0.000 8.259 8.210 0.082 0.000 0.456 73 R N -0.829 119.624 120.500 -0.079 0.000 2.673 73 R HA 0.533 4.849 4.340 -0.267 -0.136 0.281 73 R C -1.769 174.442 176.300 -0.148 0.000 0.991 73 R CA -1.660 54.334 56.100 -0.178 0.000 0.896 73 R CB 3.068 33.257 30.300 -0.185 0.000 1.201 73 R HN -0.031 8.208 8.270 -0.052 0.000 0.457 74 I N 2.171 122.632 120.570 -0.182 0.000 2.412 74 I HA 0.247 4.436 4.170 0.033 0.000 0.296 74 I C -2.327 173.736 176.117 -0.089 0.000 0.987 74 I CA -1.692 59.610 61.300 0.004 0.000 1.180 74 I CB 3.100 41.235 38.000 0.225 0.000 1.340 74 I HN 0.120 8.139 8.210 -0.318 0.000 0.455 75 L N 5.691 126.902 121.223 -0.020 0.000 3.066 75 L HA 0.363 4.316 4.340 -0.646 0.000 0.265 75 L C -1.162 175.845 176.870 0.229 0.000 1.232 75 L CA -0.098 54.649 54.840 -0.154 0.000 1.031 75 L CB -0.300 41.692 42.059 -0.111 0.000 1.379 75 L HN 0.496 8.769 8.230 0.073 0.000 0.563 76 H N -1.976 117.305 119.070 0.351 0.000 3.973 76 H HA 0.086 4.843 4.556 0.336 0.000 0.118 76 H C -1.397 174.129 175.328 0.330 0.000 1.196 76 H CA 0.133 56.380 56.048 0.332 0.000 0.975 76 H CB 2.415 32.281 29.762 0.174 0.000 1.139 76 H HN -0.431 8.114 8.280 0.541 0.059 0.219 77 D N -1.369 119.242 120.400 0.353 0.000 2.280 77 D HA -0.006 4.605 4.640 -0.049 0.000 0.243 77 D C -1.251 175.178 176.300 0.216 0.000 1.129 77 D CA -0.350 53.743 54.000 0.155 0.000 0.848 77 D CB 0.185 41.098 40.800 0.189 0.000 1.107 77 D HN -0.078 8.558 8.370 0.443 0.000 0.471 78 Y N 6.469 126.656 120.300 -0.188 0.000 2.666 78 Y HA 0.087 4.647 4.550 0.017 0.000 0.260 78 Y C -1.378 174.401 175.900 -0.201 0.000 1.089 78 Y CA -0.487 57.495 58.100 -0.198 0.000 1.246 78 Y CB 1.939 40.054 38.460 -0.575 0.000 1.353 78 Y HN 0.210 8.411 8.280 -0.131 0.000 0.558 79 A N -0.678 122.018 122.820 -0.206 0.000 1.901 79 A HA 0.257 4.441 4.320 -0.228 0.000 0.210 79 A C 1.904 179.332 177.584 -0.260 0.000 1.208 79 A CA 1.208 53.101 52.037 -0.241 0.000 0.644 79 A CB 0.583 19.427 19.000 -0.260 0.000 0.863 79 A HN -0.507 7.718 8.150 -0.185 -0.186 0.454 80 G N -1.320 107.327 108.800 -0.255 0.000 2.443 80 G HA2 -0.212 3.511 3.960 -0.394 0.000 0.219 80 G HA3 -0.212 3.583 3.960 -0.276 0.000 0.219 80 G C 1.259 175.856 174.900 -0.505 0.000 1.131 80 G CA 1.694 46.584 45.100 -0.349 0.000 0.775 80 G HN 0.084 8.587 8.290 -0.214 -0.342 0.547 81 I N 0.504 120.939 120.570 -0.226 0.000 2.493 81 I HA -0.422 3.931 4.170 0.306 0.000 0.254 81 I C 0.341 176.366 176.117 -0.152 0.000 1.160 81 I CA 1.795 63.075 61.300 -0.034 0.000 1.445 81 I CB -0.223 37.782 38.000 0.008 0.000 1.086 81 I HN -0.440 7.647 8.210 -0.157 0.029 0.433 82 A N -2.214 120.451 122.820 -0.258 0.000 2.206 82 A HA -0.203 4.007 4.320 -0.184 0.000 0.211 82 A C 0.631 178.096 177.584 -0.198 0.000 1.158 82 A CA 1.640 53.549 52.037 -0.213 0.000 0.761 82 A CB -0.694 18.179 19.000 -0.211 0.000 0.801 82 A HN -0.609 7.213 8.150 -0.290 0.154 0.473 83 F N -1.391 118.256 119.950 -0.506 0.000 2.128 83 F HA -0.169 4.144 4.527 -0.357 0.000 0.295 83 F C 1.078 176.628 175.800 -0.418 0.000 1.100 83 F CA 3.103 60.774 58.000 -0.548 0.000 1.260 83 F CB 0.805 39.294 39.000 -0.850 0.000 1.009 83 F HN -0.698 7.189 8.300 -0.395 0.176 0.476 84 W N -2.502 118.678 121.300 -0.200 0.000 2.595 84 W HA -0.203 4.147 4.660 -0.518 0.000 0.257 84 W C 1.782 178.102 176.519 -0.332 0.000 1.267 84 W CA 1.970 59.081 57.345 -0.392 0.000 1.300 84 W CB -1.083 28.110 29.460 -0.445 0.000 1.120 84 W HN -0.503 7.410 8.180 -0.446 0.000 0.618 85 A N -1.969 120.811 122.820 -0.068 0.000 2.067 85 A HA -0.177 4.127 4.320 -0.027 0.000 0.219 85 A C -0.652 176.886 177.584 -0.076 0.000 1.158 85 A CA 2.101 54.102 52.037 -0.060 0.000 0.661 85 A CB -0.595 18.363 19.000 -0.068 0.000 0.801 85 A HN -0.265 7.785 8.150 -0.091 0.045 0.452 86 T N -4.179 110.287 114.554 -0.147 0.000 3.266 86 T HA 0.153 4.474 4.350 -0.048 0.000 0.278 86 T C 0.940 175.555 174.700 -0.142 0.000 1.010 86 T CA -1.429 60.600 62.100 -0.118 0.000 0.909 86 T CB 0.225 69.016 68.868 -0.129 0.000 1.122 86 T HN -0.701 7.350 8.240 -0.239 0.046 0.536 87 G N 2.512 111.249 108.800 -0.106 0.000 2.604 87 G HA2 -0.238 3.589 3.960 -0.221 0.000 0.216 87 G HA3 -0.238 3.825 3.960 0.173 0.000 0.216 87 G C 0.619 175.554 174.900 0.058 0.000 1.265 87 G CA 1.601 46.684 45.100 -0.028 0.000 0.804 87 G HN -0.430 7.657 8.290 -0.066 0.163 0.579 88 E N -1.679 118.604 120.200 0.138 0.000 2.094 88 E HA -0.043 4.368 4.350 0.102 0.000 0.193 88 E C -0.400 176.348 176.600 0.246 0.000 0.950 88 E CA 0.798 57.285 56.400 0.146 0.000 0.842 88 E CB 0.819 30.603 29.700 0.140 0.000 0.816 88 E HN 0.231 8.703 8.360 0.186 0.000 0.465 89 W N -3.039 118.263 121.300 0.002 0.000 2.669 89 W HA 0.009 4.659 4.660 -0.016 0.000 0.450 89 W C -1.815 174.705 176.519 0.003 0.000 0.979 89 W CA -0.467 56.875 57.345 -0.006 0.000 1.254 89 W CB 0.606 30.062 29.460 -0.006 0.000 1.432 89 W HN -0.569 7.745 8.180 0.224 0.000 0.625 90 K N 0.046 119.959 120.400 -0.812 0.000 2.511 90 K HA -0.099 3.951 4.320 -0.449 0.000 0.280 90 K C -0.100 176.293 176.600 -0.345 0.000 1.008 90 K CA 0.144 56.012 56.287 -0.699 0.000 1.050 90 K CB 0.025 31.843 32.500 -1.136 0.000 0.889 90 K HN 0.024 6.969 8.250 -2.174 0.000 0.484 91 A N 5.541 128.245 122.820 -0.193 0.000 2.476 91 A HA -0.046 4.257 4.320 -0.027 0.000 0.275 91 A C -0.886 176.645 177.584 -0.087 0.000 1.133 91 A CA 0.642 52.631 52.037 -0.081 0.000 0.797 91 A CB -0.030 18.948 19.000 -0.037 0.000 1.081 91 A HN 0.512 8.546 8.150 -0.193 0.000 0.510 92 K N 4.498 124.877 120.400 -0.034 0.000 2.234 92 K HA 0.092 4.380 4.320 -0.052 0.000 0.277 92 K C -0.669 175.956 176.600 0.041 0.000 1.038 92 K CA -1.214 55.066 56.287 -0.012 0.000 0.888 92 K CB 0.817 33.330 32.500 0.021 0.000 1.091 92 K HN 0.269 8.519 8.250 0.001 0.000 0.467 93 N N 3.845 122.563 118.700 0.029 0.000 5.131 93 N HA -0.415 4.349 4.740 0.039 0.000 0.362 93 N C 0.276 175.831 175.510 0.076 0.000 1.524 93 N CA 0.852 53.937 53.050 0.059 0.000 2.717 93 N CB 0.887 39.426 38.487 0.087 0.000 0.499 93 N HN 0.653 9.032 8.380 -0.001 0.000 0.748 94 E N 0.385 120.630 120.200 0.076 0.000 2.267 94 E HA -0.390 3.981 4.350 0.035 0.000 0.197 94 E C 1.436 178.079 176.600 0.072 0.000 0.998 94 E CA 3.067 59.500 56.400 0.055 0.000 0.830 94 E CB -0.137 29.585 29.700 0.036 0.000 0.751 94 E HN 0.437 8.838 8.360 0.069 0.000 0.491 95 F N 0.669 120.606 119.950 -0.021 0.000 2.075 95 F HA -0.297 4.214 4.527 -0.027 0.000 0.297 95 F C 1.066 176.866 175.800 0.000 0.000 1.113 95 F CA 4.271 62.259 58.000 -0.019 0.000 1.218 95 F CB 0.039 39.026 39.000 -0.021 0.000 0.984 95 F HN 0.179 8.977 8.300 0.254 -0.346 0.472 96 T N 0.829 115.387 114.554 0.007 0.000 2.951 96 T HA -0.366 3.863 4.350 -0.201 0.000 0.268 96 T C 2.110 176.797 174.700 -0.021 0.000 1.073 96 T CA 4.693 66.758 62.100 -0.057 0.000 1.134 96 T CB -0.445 68.447 68.868 0.041 0.000 0.884 96 T HN -0.561 7.794 8.240 0.192 0.000 0.479 97 Q N 1.382 121.171 119.800 -0.019 0.000 2.170 97 Q HA -0.321 4.014 4.340 -0.008 0.000 0.203 97 Q C 2.208 178.161 176.000 -0.080 0.000 0.976 97 Q CA 3.263 59.052 55.803 -0.023 0.000 0.858 97 Q CB -0.252 28.491 28.738 0.010 0.000 0.907 97 Q HN -0.044 8.142 8.270 0.006 0.087 0.433 98 A N -0.941 121.802 122.820 -0.129 0.000 1.968 98 A HA -0.175 4.027 4.320 -0.197 0.000 0.217 98 A C 1.142 178.599 177.584 -0.211 0.000 1.169 98 A CA 2.405 54.326 52.037 -0.193 0.000 0.638 98 A CB -0.524 18.344 19.000 -0.220 0.000 0.812 98 A HN 0.018 7.985 8.150 -0.123 0.110 0.446 99 Y N -0.617 119.482 120.300 -0.335 0.000 2.242 99 Y HA -0.294 4.035 4.550 -0.370 0.000 0.291 99 Y C 0.833 176.630 175.900 -0.173 0.000 1.137 99 Y CA 2.162 60.074 58.100 -0.314 0.000 1.181 99 Y CB 0.239 38.502 38.460 -0.329 0.000 0.989 99 Y HN -0.614 7.490 8.280 -0.143 0.091 0.527 100 A N -4.211 118.562 122.820 -0.079 0.000 1.898 100 A HA -0.185 4.214 4.320 -0.064 -0.118 0.216 100 A C 0.426 177.975 177.584 -0.059 0.000 1.181 100 A CA 1.317 53.319 52.037 -0.059 0.000 0.620 100 A CB 0.575 19.570 19.000 -0.007 0.000 0.819 100 A HN 0.131 8.104 8.150 0.005 0.180 0.442 101 K N -4.501 115.829 120.400 -0.116 0.000 7.382 101 K HA -0.408 3.791 4.320 -0.202 0.000 0.476 101 K C 1.227 177.744 176.600 -0.138 0.000 0.371 101 K CA 2.500 58.696 56.287 -0.152 0.000 1.942 101 K CB -1.903 30.510 32.500 -0.145 0.000 0.717 101 K HN 0.281 8.343 8.250 -0.122 0.114 0.835 102 L N -0.105 121.074 121.223 -0.073 0.000 2.265 102 L HA -0.177 4.079 4.340 -0.139 0.000 0.215 102 L C 1.282 178.123 176.870 -0.049 0.000 1.117 102 L CA 2.615 57.397 54.840 -0.097 0.000 0.782 102 L CB -0.938 41.056 42.059 -0.110 0.000 0.914 102 L HN 0.306 8.438 8.230 -0.014 0.090 0.441 103 M N -0.258 119.328 119.600 -0.024 0.000 2.260 103 M HA -0.420 4.108 4.480 0.081 0.000 0.261 103 M C 1.468 177.819 176.300 0.086 0.000 1.066 103 M CA 2.137 57.472 55.300 0.058 0.000 1.082 103 M CB -0.755 31.878 32.600 0.056 0.000 1.388 103 M HN 0.102 8.324 8.290 -0.041 0.044 0.419 104 N N -0.949 117.706 118.700 -0.074 0.000 2.430 104 N HA -0.360 4.188 4.740 -0.321 0.000 0.186 104 N C 2.038 177.464 175.510 -0.140 0.000 1.032 104 N CA 3.148 56.074 53.050 -0.206 0.000 0.893 104 N CB -0.005 38.314 38.487 -0.280 0.000 0.957 104 N HN -0.374 7.795 8.380 -0.106 0.148 0.442 105 Q N 0.102 119.925 119.800 0.038 0.000 2.133 105 Q HA -0.386 4.118 4.340 0.274 0.000 0.208 105 Q C 1.385 177.457 176.000 0.118 0.000 0.991 105 Q CA 3.238 59.137 55.803 0.161 0.000 0.867 105 Q CB -0.105 28.739 28.738 0.177 0.000 0.911 105 Q HN -0.014 8.084 8.270 0.038 0.195 0.417 106 Y N -6.280 114.059 120.300 0.065 0.000 2.439 106 Y HA -0.172 4.410 4.550 0.053 0.000 0.292 106 Y C 0.199 176.130 175.900 0.051 0.000 1.130 106 Y CA 0.119 58.247 58.100 0.047 0.000 1.254 106 Y CB -0.246 38.225 38.460 0.018 0.000 1.000 106 Y HN -0.907 7.504 8.280 0.244 0.016 0.554 107 R N 1.304 121.443 120.500 -0.602 0.000 2.296 107 R HA -0.008 4.122 4.340 -0.351 0.000 0.323 107 R C 0.860 177.095 176.300 -0.108 0.000 1.067 107 R CA -0.562 55.283 56.100 -0.425 0.000 0.946 107 R CB -0.308 29.678 30.300 -0.522 0.000 0.991 107 R HN -0.250 7.430 8.270 -0.695 0.173 0.448 108 G N 3.372 112.150 108.800 -0.038 0.000 3.155 108 G HA2 -0.030 3.947 3.960 0.028 0.000 0.213 108 G HA3 -0.030 3.940 3.960 0.017 0.000 0.213 108 G C -0.691 174.223 174.900 0.023 0.000 1.196 108 G CA 0.658 45.765 45.100 0.012 0.000 0.846 108 G HN 0.590 8.856 8.290 -0.040 0.000 0.516 109 I N -2.653 117.934 120.570 0.029 0.000 3.783 109 I HA 0.056 4.252 4.170 0.044 0.000 0.310 109 I C -1.725 174.470 176.117 0.131 0.000 1.274 109 I CA 0.092 61.425 61.300 0.056 0.000 1.294 109 I CB 0.199 38.219 38.000 0.033 0.000 1.051 109 I HN -0.420 7.660 8.210 0.000 0.131 0.435 110 Y N 0.392 120.686 120.300 -0.010 0.000 2.462 110 Y HA 0.488 5.195 4.550 0.039 -0.133 0.346 110 Y C -2.146 173.793 175.900 0.065 0.000 0.976 110 Y CA -1.314 56.807 58.100 0.034 0.000 1.044 110 Y CB 3.614 42.097 38.460 0.038 0.000 1.230 110 Y HN -0.639 7.687 8.280 0.160 0.051 0.455 111 S N 1.477 116.923 115.700 -0.424 0.000 2.636 111 S HA 0.226 4.618 4.470 -0.129 0.000 0.266 111 S C -2.437 171.916 174.600 -0.411 0.000 1.147 111 S CA -0.530 57.501 58.200 -0.281 0.000 0.815 111 S CB 2.230 65.344 63.200 -0.143 0.000 1.119 111 S HN -0.171 7.661 8.310 -0.798 0.000 0.470 112 F N 1.871 121.483 119.950 -0.562 0.000 2.520 112 F HA 0.772 5.226 4.527 -0.420 -0.179 0.322 112 F C -0.724 174.879 175.800 -0.329 0.000 1.103 112 F CA -1.119 56.560 58.000 -0.534 0.000 0.926 112 F CB 3.250 41.696 39.000 -0.924 0.000 1.154 112 F HN 0.164 8.290 8.300 -0.291 0.000 0.453 113 E N 7.664 127.348 120.200 -0.860 0.000 2.218 113 E HA 0.312 4.441 4.350 -0.368 0.000 0.263 113 E C -2.016 174.122 176.600 -0.769 0.000 0.879 113 E CA -0.858 55.191 56.400 -0.585 0.000 0.762 113 E CB 2.947 32.442 29.700 -0.341 0.000 1.166 113 E HN -0.038 7.677 8.360 -1.075 0.000 0.415 114 K N 5.104 125.243 120.400 -0.435 0.000 2.316 114 K HA 0.218 4.313 4.320 -0.375 0.000 0.267 114 K C -0.666 175.867 176.600 -0.111 0.000 1.025 114 K CA -0.477 55.662 56.287 -0.246 0.000 0.896 114 K CB -0.493 32.045 32.500 0.064 0.000 1.124 114 K HN 0.272 8.373 8.250 -0.248 0.000 0.451 115 V N 2.985 122.840 119.914 -0.098 0.000 3.046 115 V HA 0.435 4.535 4.120 -0.033 0.000 0.316 115 V C -1.264 174.831 176.094 0.001 0.000 1.104 115 V CA -2.401 59.873 62.300 -0.044 0.000 1.006 115 V CB 2.278 34.067 31.823 -0.057 0.000 1.058 115 V HN -0.053 8.058 8.190 -0.131 0.000 0.440 116 K N 3.744 124.154 120.400 0.017 0.000 2.404 116 K HA 0.340 4.696 4.320 0.060 0.000 0.257 116 K C -1.090 175.538 176.600 0.045 0.000 1.026 116 K CA -0.567 55.748 56.287 0.047 0.000 0.951 116 K CB -0.623 31.911 32.500 0.056 0.000 1.203 116 K HN 0.279 8.534 8.250 0.008 0.000 0.446 117 A N 6.257 129.106 122.820 0.048 0.000 2.414 117 A HA 0.359 4.667 4.320 -0.021 0.000 0.286 117 A C -1.107 176.501 177.584 0.039 0.000 1.073 117 A CA 0.204 52.245 52.037 0.006 0.000 0.727 117 A CB 1.090 20.075 19.000 -0.025 0.000 1.215 117 A HN 0.174 8.360 8.150 0.060 0.000 0.430 118 H N 0.230 119.308 119.070 0.013 0.000 2.517 118 H HA 0.029 4.591 4.556 0.011 0.000 0.282 118 H C 0.679 176.010 175.328 0.004 0.000 1.023 118 H CA -0.652 55.401 56.048 0.007 0.000 1.169 118 H CB 0.181 29.944 29.762 0.000 0.000 1.454 118 H HN 0.219 8.429 8.280 -0.117 0.000 0.556 119 S N 2.410 117.973 115.700 -0.228 0.000 2.767 119 S HA -0.008 4.362 4.470 -0.167 0.000 0.253 119 S C 0.164 174.734 174.600 -0.049 0.000 1.082 119 S CA -0.353 57.746 58.200 -0.168 0.000 1.148 119 S CB -0.609 62.479 63.200 -0.188 0.000 0.808 119 S HN -0.033 8.043 8.310 -0.221 0.101 0.466 120 G N 1.352 110.146 108.800 -0.009 0.000 2.248 120 G HA2 -0.197 3.787 3.960 0.041 0.000 0.260 120 G HA3 -0.197 3.770 3.960 0.013 0.000 0.260 120 G C -0.591 174.302 174.900 -0.010 0.000 1.214 120 G CA -0.033 45.074 45.100 0.012 0.000 0.979 120 G HN -0.844 7.329 8.290 0.004 0.119 0.454 121 N N 2.265 120.976 118.700 0.018 0.000 2.345 121 N HA -0.206 4.531 4.740 -0.005 0.000 0.243 121 N C 1.364 176.806 175.510 -0.113 0.000 1.246 121 N CA 0.095 53.145 53.050 0.001 0.000 0.863 121 N CB 1.289 39.860 38.487 0.140 0.000 1.096 121 N HN -0.168 8.256 8.380 0.072 0.000 0.446 122 E N 6.012 126.101 120.200 -0.184 0.000 2.171 122 E HA -0.356 3.890 4.350 -0.173 0.000 0.197 122 E C 0.850 177.268 176.600 -0.304 0.000 0.997 122 E CA 2.908 59.147 56.400 -0.268 0.000 0.810 122 E CB 0.007 29.484 29.700 -0.372 0.000 0.738 122 E HN 0.556 8.818 8.360 -0.164 0.000 0.467 123 F N -3.762 116.042 119.950 -0.243 0.000 2.216 123 F HA -0.245 4.159 4.527 -0.205 0.000 0.300 123 F C 2.054 177.519 175.800 -0.558 0.000 1.085 123 F CA 2.808 60.582 58.000 -0.377 0.000 1.326 123 F CB -0.400 38.337 39.000 -0.439 0.000 1.027 123 F HN -0.139 7.936 8.300 -0.333 0.025 0.497 124 N N -0.993 117.370 118.700 -0.562 0.000 2.250 124 N HA -0.264 4.210 4.740 -0.444 0.000 0.181 124 N C 1.530 176.957 175.510 -0.139 0.000 1.017 124 N CA 3.009 55.811 53.050 -0.414 0.000 0.866 124 N CB 0.233 38.565 38.487 -0.259 0.000 0.985 124 N HN -0.137 7.809 8.380 -0.501 0.134 0.429 125 D N 0.645 120.978 120.400 -0.110 0.000 2.178 125 D HA -0.317 4.284 4.640 -0.066 0.000 0.201 125 D C 1.541 177.816 176.300 -0.041 0.000 0.980 125 D CA 3.457 57.415 54.000 -0.069 0.000 0.842 125 D CB -0.018 40.736 40.800 -0.076 0.000 0.948 125 D HN -0.572 7.633 8.370 -0.145 0.078 0.472 126 Y N -0.047 120.174 120.300 -0.131 0.000 2.145 126 Y HA -0.332 4.167 4.550 -0.084 0.000 0.286 126 Y C 1.574 177.433 175.900 -0.067 0.000 1.145 126 Y CA 3.861 61.908 58.100 -0.088 0.000 1.148 126 Y CB 0.115 38.538 38.460 -0.061 0.000 0.981 126 Y HN -0.347 7.866 8.280 0.065 0.106 0.507 127 V N -0.761 119.249 119.914 0.159 0.000 2.719 127 V HA -0.313 3.887 4.120 0.133 0.000 0.252 127 V C 1.328 177.411 176.094 -0.019 0.000 1.065 127 V CA 1.847 64.197 62.300 0.084 0.000 1.086 127 V CB 0.390 32.251 31.823 0.063 0.000 0.700 127 V HN -0.774 7.488 8.190 0.120 0.000 0.467 128 D N 0.816 121.189 120.400 -0.046 0.000 2.097 128 D HA -0.296 4.295 4.640 -0.081 0.000 0.195 128 D C 2.193 178.444 176.300 -0.081 0.000 0.989 128 D CA 3.886 57.843 54.000 -0.071 0.000 0.827 128 D CB 0.354 41.114 40.800 -0.066 0.000 0.966 128 D HN -0.067 8.172 8.370 -0.035 0.110 0.456 129 M N -2.719 116.820 119.600 -0.100 0.000 2.213 129 M HA -0.350 4.068 4.480 -0.103 0.000 0.263 129 M C 1.827 178.055 176.300 -0.121 0.000 1.062 129 M CA 3.603 58.830 55.300 -0.122 0.000 1.105 129 M CB -0.440 32.059 32.600 -0.169 0.000 1.385 129 M HN -0.145 8.084 8.290 -0.103 0.000 0.417 130 K N -0.208 120.125 120.400 -0.111 0.000 2.097 130 K HA -0.326 3.932 4.320 -0.103 0.000 0.206 130 K C 1.609 178.151 176.600 -0.096 0.000 1.049 130 K CA 2.311 58.545 56.287 -0.089 0.000 0.933 130 K CB -0.575 31.907 32.500 -0.030 0.000 0.717 130 K HN -0.697 7.385 8.250 -0.103 0.107 0.442 131 A N -1.590 121.173 122.820 -0.096 0.000 1.930 131 A HA -0.230 4.000 4.320 -0.150 0.000 0.217 131 A C 2.011 179.544 177.584 -0.085 0.000 1.175 131 A CA 2.972 54.944 52.037 -0.108 0.000 0.627 131 A CB -0.659 18.287 19.000 -0.091 0.000 0.815 131 A HN -0.334 7.650 8.150 -0.085 0.115 0.443 132 K N -2.482 117.873 120.400 -0.074 0.000 2.147 132 K HA -0.318 3.974 4.320 -0.047 0.000 0.205 132 K C 2.322 178.884 176.600 -0.063 0.000 1.049 132 K CA 2.373 58.623 56.287 -0.061 0.000 0.936 132 K CB -0.716 31.746 32.500 -0.064 0.000 0.722 132 K HN -0.403 7.716 8.250 -0.079 0.084 0.446 133 S N -1.164 114.488 115.700 -0.079 0.000 2.399 133 S HA -0.256 4.326 4.470 -0.076 -0.157 0.231 133 S C 1.627 176.186 174.600 -0.068 0.000 1.022 133 S CA 3.295 61.447 58.200 -0.079 0.000 0.983 133 S CB -0.268 62.877 63.200 -0.093 0.000 0.803 133 S HN -0.363 7.784 8.310 -0.088 0.110 0.480 134 A N -0.275 122.497 122.820 -0.080 0.000 2.014 134 A HA -0.105 4.175 4.320 -0.067 0.000 0.218 134 A C 0.976 178.535 177.584 -0.041 0.000 1.163 134 A CA 2.095 54.085 52.037 -0.078 0.000 0.652 134 A CB -0.444 18.470 19.000 -0.143 0.000 0.808 134 A HN -0.531 7.427 8.150 -0.093 0.137 0.449 135 L N -3.685 117.518 121.223 -0.033 0.000 2.558 135 L HA 0.009 4.351 4.340 0.003 0.000 0.225 135 L C 0.807 177.678 176.870 0.002 0.000 1.128 135 L CA -0.102 54.734 54.840 -0.007 0.000 0.868 135 L CB -0.530 41.527 42.059 -0.005 0.000 1.006 135 L HN -0.634 7.424 8.230 -0.044 0.146 0.454 136 G N -1.897 106.897 108.800 -0.010 0.000 2.131 136 G HA2 -0.362 3.595 3.960 -0.006 0.000 0.201 136 G HA3 -0.362 3.600 3.960 0.004 0.000 0.201 136 G C -0.508 174.387 174.900 -0.008 0.000 1.000 136 G CA -0.164 44.933 45.100 -0.005 0.000 0.680 136 G HN -0.616 7.471 8.290 -0.024 0.189 0.514 137 I N 1.760 122.318 120.570 -0.020 0.000 2.322 137 I HA 0.003 4.170 4.170 -0.005 0.000 0.292 137 I C -1.142 174.950 176.117 -0.041 0.000 1.060 137 I CA -0.166 61.120 61.300 -0.023 0.000 1.309 137 I CB -1.067 36.915 38.000 -0.030 0.000 1.415 137 I HN 0.033 8.226 8.210 -0.028 0.000 0.492 138 R N 6.786 127.266 120.500 -0.034 0.000 2.944 138 R HA 0.234 4.530 4.340 -0.074 0.000 0.233 138 R C -1.167 175.108 176.300 -0.042 0.000 1.346 138 R CA -1.836 54.232 56.100 -0.053 0.000 1.082 138 R CB 2.019 32.289 30.300 -0.050 0.000 1.434 138 R HN -0.107 8.156 8.270 -0.013 0.000 0.510 139 D N 0.858 121.240 120.400 -0.030 0.000 2.455 139 D HA 0.051 4.677 4.640 -0.023 0.000 0.241 139 D C 1.999 178.269 176.300 -0.049 0.000 1.138 139 D CA 0.850 54.846 54.000 -0.006 0.000 0.877 139 D CB 0.385 41.229 40.800 0.073 0.000 1.187 139 D HN 0.264 8.608 8.370 -0.043 0.000 0.451 140 L N 2.384 123.568 121.223 -0.065 0.000 2.362 140 L HA -0.292 3.979 4.340 -0.114 0.000 0.219 140 L C 0.480 177.219 176.870 -0.217 0.000 1.134 140 L CA 2.001 56.779 54.840 -0.103 0.000 0.807 140 L CB 0.035 42.080 42.059 -0.024 0.000 0.927 140 L HN 0.315 8.521 8.230 -0.040 0.000 0.447 141 E N -5.172 114.918 120.200 -0.184 0.000 2.502 141 E HA -0.167 4.058 4.350 -0.208 0.000 0.194 141 E C 0.049 176.366 176.600 -0.472 0.000 1.062 141 E CA 0.236 56.477 56.400 -0.265 0.000 0.867 141 E CB -0.079 29.491 29.700 -0.216 0.000 0.888 141 E HN -0.039 8.208 8.360 -0.106 0.050 0.510 142 H N 0.341 119.201 119.070 -0.350 0.000 2.747 142 H HA 0.268 4.708 4.556 -0.194 0.000 0.371 142 H C -1.737 173.287 175.328 -0.506 0.000 1.161 142 H CA -0.222 55.648 56.048 -0.297 0.000 1.167 142 H CB 2.953 32.627 29.762 -0.147 0.000 1.732 142 H HN -0.084 7.839 8.280 -0.249 0.208 0.544 143 H N -0.656 118.522 119.070 0.182 0.000 2.961 143 H HA 0.360 4.974 4.556 0.098 0.000 0.371 143 H C -1.787 173.636 175.328 0.160 0.000 1.190 143 H CA -0.374 55.754 56.048 0.132 0.000 1.138 143 H CB 3.126 32.968 29.762 0.133 0.000 1.816 143 H HN 0.164 8.552 8.280 0.180 0.000 0.551 144 H N 4.788 123.888 119.070 0.049 0.000 3.092 144 H HA 0.260 4.854 4.556 0.063 0.000 0.308 144 H C -1.440 173.778 175.328 -0.183 0.000 1.047 144 H CA 0.258 56.290 56.048 -0.027 0.000 1.466 144 H CB 0.354 30.086 29.762 -0.051 0.000 1.597 144 H HN 0.333 8.675 8.280 0.102 0.000 0.512 145 H N 2.856 121.843 119.070 -0.137 0.000 2.960 145 H HA 0.415 4.886 4.556 -0.142 0.000 0.338 145 H C -1.383 173.900 175.328 -0.075 0.000 1.261 145 H CA -0.425 55.547 56.048 -0.126 0.000 1.136 145 H CB 2.492 32.212 29.762 -0.069 0.000 1.875 145 H HN 0.156 8.438 8.280 0.004 0.000 0.550 146 H N -1.763 117.340 119.070 0.055 0.000 2.928 146 H HA 0.337 4.919 4.556 0.043 0.000 0.371 146 H C -1.536 173.828 175.328 0.061 0.000 1.186 146 H CA -0.854 55.215 56.048 0.034 0.000 1.134 146 H CB 1.704 31.465 29.762 -0.003 0.000 1.824 146 H HN 0.369 8.665 8.280 0.027 0.000 0.554 147 H N 0.000 119.061 119.070 -0.015 0.000 2.539 147 H HA 0.000 4.452 4.556 -0.174 0.000 0.296 147 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 147 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 147 H HN 0.000 8.456 8.280 0.293 0.000 0.496