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 2rm5_1_A DATA FIRST_RESID 10 DATA SEQUENCE GMGSSIFDFE VLDADHKPYN LVQHKGSPLL IYNVASKcGY TKGGYETATT DATA SEQUENCE LYNKYKSQGF TVLAFPSNQF GGQEPGNEEE IKEFVcTKFK AEFPIMAKIN DATA SEQUENCE VNGENAHPLY EYMKKTKPGI LATKAIKWNF TSFLIDRDGV PVERFSPGAS DATA SEQUENCE VKDIEEKLIP LLGSARL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.125 45.100 0.041 0.000 0.502 11 M N 3.614 123.238 119.600 0.040 0.000 2.775 11 M HA 0.094 4.558 4.480 -0.026 0.000 0.313 11 M C 0.251 176.568 176.300 0.028 0.000 1.429 11 M CA -1.110 54.200 55.300 0.015 0.000 1.494 11 M CB -1.798 30.823 32.600 0.034 0.000 1.274 11 M HN 0.015 8.340 8.290 0.057 0.000 0.491 12 G N 2.939 111.696 108.800 -0.071 0.000 2.884 12 G HA2 -0.209 3.688 3.960 -0.324 0.000 0.261 12 G HA3 -0.209 3.711 3.960 -0.067 0.000 0.261 12 G C -0.541 174.362 174.900 0.005 0.000 1.025 12 G CA -0.341 44.675 45.100 -0.140 0.000 1.228 12 G HN -0.078 8.153 8.290 -0.097 0.000 0.558 13 S N 0.974 116.657 115.700 -0.027 0.000 2.395 13 S HA -0.065 4.487 4.470 0.135 0.000 0.225 13 S C 0.117 174.771 174.600 0.089 0.000 1.027 13 S CA 2.189 60.431 58.200 0.070 0.000 0.965 13 S CB 0.379 63.609 63.200 0.050 0.000 0.812 13 S HN -0.034 8.545 8.310 -0.077 -0.315 0.482 14 S N -0.820 114.841 115.700 -0.065 0.000 2.811 14 S HA 0.463 5.049 4.470 0.094 -0.059 0.311 14 S C 1.439 175.777 174.600 -0.437 0.000 1.152 14 S CA -1.488 56.669 58.200 -0.071 0.000 0.864 14 S CB 2.248 65.526 63.200 0.129 0.000 1.226 14 S HN -0.086 8.610 8.310 -0.114 -0.454 0.541 15 I N -4.308 116.022 120.570 -0.400 0.000 2.493 15 I HA -0.118 3.771 4.170 -0.467 0.000 0.254 15 I C 0.669 176.628 176.117 -0.263 0.000 1.160 15 I CA 3.148 64.180 61.300 -0.446 0.000 1.445 15 I CB -0.154 37.531 38.000 -0.525 0.000 1.086 15 I HN 0.603 8.504 8.210 -0.293 0.133 0.433 16 F N -3.726 116.247 119.950 0.038 0.000 2.802 16 F HA 0.025 4.623 4.527 0.118 0.000 0.300 16 F C 0.496 176.296 175.800 0.000 0.000 1.168 16 F CA 0.392 58.428 58.000 0.060 0.000 1.433 16 F CB -0.866 38.159 39.000 0.041 0.000 1.115 16 F HN -0.772 7.298 8.300 -0.322 0.038 0.582 17 D N -1.034 119.380 120.400 0.023 0.000 2.348 17 D HA -0.134 4.432 4.640 -0.122 0.000 0.216 17 D C -0.148 175.914 176.300 -0.395 0.000 0.970 17 D CA 2.625 56.493 54.000 -0.220 0.000 0.889 17 D CB 0.233 40.783 40.800 -0.416 0.000 0.912 17 D HN -0.552 7.620 8.370 -0.033 0.178 0.524 18 F N -1.848 118.076 119.950 -0.043 0.000 2.541 18 F HA 0.251 4.786 4.527 0.014 0.000 0.331 18 F C -0.835 175.040 175.800 0.124 0.000 1.057 18 F CA -1.637 56.378 58.000 0.024 0.000 0.975 18 F CB 2.721 41.731 39.000 0.017 0.000 1.246 18 F HN -0.631 7.657 8.300 0.263 0.170 0.484 19 E N -0.314 120.100 120.200 0.357 0.000 2.202 19 E HA 0.133 4.660 4.350 0.294 0.000 0.272 19 E C -1.584 175.284 176.600 0.447 0.000 0.951 19 E CA -1.006 55.586 56.400 0.320 0.000 0.813 19 E CB 2.035 31.863 29.700 0.213 0.000 1.151 19 E HN 0.154 8.723 8.360 0.348 0.000 0.398 20 V N 2.587 122.730 119.914 0.383 0.000 2.667 20 V HA 0.239 4.577 4.120 0.364 0.000 0.308 20 V C -1.011 175.216 176.094 0.221 0.000 1.048 20 V CA -1.655 60.856 62.300 0.352 0.000 0.928 20 V CB 2.510 34.607 31.823 0.456 0.000 1.004 20 V HN 0.177 8.562 8.190 0.325 0.000 0.444 21 L N 4.187 125.435 121.223 0.043 0.000 2.295 21 L HA 0.329 4.837 4.340 0.065 -0.129 0.285 21 L C -0.136 176.579 176.870 -0.259 0.000 1.035 21 L CA -1.257 53.553 54.840 -0.050 0.000 0.806 21 L CB 1.346 43.355 42.059 -0.083 0.000 1.214 21 L HN 0.236 8.436 8.230 -0.049 0.000 0.426 22 D N 3.705 124.031 120.400 -0.124 0.000 2.372 22 D HA -0.044 4.329 4.640 -0.444 0.000 0.243 22 D C 1.372 177.473 176.300 -0.333 0.000 1.297 22 D CA 0.280 54.147 54.000 -0.221 0.000 0.958 22 D CB 1.934 42.747 40.800 0.022 0.000 1.114 22 D HN 0.759 9.023 8.370 0.016 0.115 0.496 23 A N -0.192 122.435 122.820 -0.321 0.000 1.958 23 A HA -0.255 4.067 4.320 -0.358 -0.217 0.221 23 A C 1.221 178.716 177.584 -0.148 0.000 1.178 23 A CA 2.610 54.477 52.037 -0.283 0.000 0.642 23 A CB -0.178 18.671 19.000 -0.251 0.000 0.816 23 A HN 0.542 8.507 8.150 -0.308 0.000 0.453 24 D N -4.589 115.776 120.400 -0.058 0.000 2.463 24 D HA 0.168 4.905 4.640 0.162 0.000 0.224 24 D C -0.748 175.671 176.300 0.198 0.000 1.174 24 D CA -0.181 53.870 54.000 0.085 0.000 0.829 24 D CB 0.452 41.276 40.800 0.039 0.000 0.993 24 D HN -0.159 8.552 8.370 -0.079 -0.388 0.497 25 H N -5.486 113.561 119.070 -0.037 0.000 3.080 25 H HA -0.425 4.168 4.556 -0.009 -0.043 0.254 25 H C -1.255 174.086 175.328 0.022 0.000 1.179 25 H CA 1.732 57.779 56.048 -0.003 0.000 1.144 25 H CB -2.320 27.451 29.762 0.013 0.000 1.261 25 H HN 0.450 8.424 8.280 -0.142 0.222 0.333 26 K N -0.370 120.090 120.400 0.100 0.000 2.237 26 K HA 0.254 4.626 4.320 0.085 0.000 0.270 26 K C -2.185 174.469 176.600 0.090 0.000 1.015 26 K CA -2.604 53.731 56.287 0.081 0.000 0.949 26 K CB -0.387 32.147 32.500 0.056 0.000 0.976 26 K HN -0.666 7.545 8.250 0.070 0.081 0.472 27 P HA -0.029 4.591 4.420 0.130 -0.122 0.260 27 P C -1.372 176.001 177.300 0.121 0.000 1.207 27 P CA 0.450 63.613 63.100 0.105 0.000 0.780 27 P CB -0.441 31.302 31.700 0.073 0.000 0.789 28 Y N 7.585 127.893 120.300 0.013 0.000 2.404 28 Y HA -0.105 4.443 4.550 -0.003 0.000 0.344 28 Y C -1.160 174.774 175.900 0.057 0.000 0.995 28 Y CA -0.835 57.270 58.100 0.009 0.000 1.201 28 Y CB 1.634 40.070 38.460 -0.041 0.000 1.151 28 Y HN 0.534 8.853 8.280 0.237 0.103 0.517 29 N N 8.777 127.240 118.700 -0.395 0.000 2.605 29 N HA -0.077 4.584 4.740 -0.131 0.000 0.282 29 N C 0.615 175.856 175.510 -0.449 0.000 1.206 29 N CA -0.274 52.581 53.050 -0.326 0.000 1.074 29 N CB -0.414 37.894 38.487 -0.298 0.000 1.434 29 N HN 0.619 8.742 8.380 -0.428 0.000 0.506 30 L N 0.979 122.171 121.223 -0.053 0.000 2.156 30 L HA 0.053 4.615 4.340 0.371 0.000 0.208 30 L C 0.767 177.834 176.870 0.328 0.000 1.095 30 L CA 2.682 57.716 54.840 0.324 0.000 0.770 30 L CB 0.075 42.496 42.059 0.603 0.000 0.914 30 L HN -0.292 7.977 8.230 0.096 0.019 0.439 31 V N -2.172 117.815 119.914 0.122 0.000 3.510 31 V HA -0.257 3.339 4.120 -0.872 0.000 0.270 31 V C 0.564 176.391 176.094 -0.445 0.000 1.201 31 V CA 0.873 62.987 62.300 -0.310 0.000 1.166 31 V CB -0.467 31.233 31.823 -0.204 0.000 0.825 31 V HN -0.145 8.060 8.190 0.083 0.035 0.484 32 Q N -1.415 118.167 119.800 -0.363 0.000 2.451 32 Q HA -0.146 4.023 4.340 -0.286 0.000 0.206 32 Q C 0.541 176.345 176.000 -0.327 0.000 0.947 32 Q CA 1.754 57.338 55.803 -0.364 0.000 0.937 32 Q CB -0.299 28.207 28.738 -0.386 0.000 1.025 32 Q HN -0.676 7.312 8.270 -0.361 0.066 0.511 33 H N -2.351 116.698 119.070 -0.035 0.000 2.539 33 H HA 0.132 4.729 4.556 0.068 0.000 0.269 33 H C -0.323 175.043 175.328 0.063 0.000 0.980 33 H CA 0.152 56.254 56.048 0.090 0.000 1.152 33 H CB 0.472 30.388 29.762 0.256 0.000 1.407 33 H HN -0.337 7.642 8.280 -0.189 0.188 0.564 34 K N 0.012 120.302 120.400 -0.184 0.000 2.295 34 K HA -0.421 3.923 4.320 0.039 0.000 0.270 34 K C 0.899 177.449 176.600 -0.083 0.000 1.011 34 K CA 1.284 57.392 56.287 -0.299 0.000 0.953 34 K CB 0.244 32.171 32.500 -0.956 0.000 0.956 34 K HN -0.925 6.895 8.250 -0.387 0.198 0.477 35 G N 5.616 114.428 108.800 0.019 0.000 2.213 35 G HA2 -0.323 3.663 3.960 0.042 0.000 0.236 35 G HA3 -0.323 3.641 3.960 0.007 0.000 0.236 35 G C -1.167 173.785 174.900 0.087 0.000 0.991 35 G CA 0.331 45.454 45.100 0.039 0.000 0.629 35 G HN 1.003 9.237 8.290 0.074 0.100 0.517 36 S N 0.738 116.518 115.700 0.133 0.000 2.548 36 S HA 0.501 5.059 4.470 0.148 0.000 0.286 36 S C -1.804 172.930 174.600 0.223 0.000 1.098 36 S CA -2.759 55.541 58.200 0.167 0.000 0.930 36 S CB 1.896 65.195 63.200 0.164 0.000 1.070 36 S HN -0.757 7.533 8.310 0.145 0.107 0.480 37 P HA 0.206 4.932 4.420 0.257 -0.152 0.274 37 P C -1.766 175.749 177.300 0.358 0.000 1.231 37 P CA -0.231 63.048 63.100 0.297 0.000 0.790 37 P CB 0.534 32.398 31.700 0.274 0.000 0.951 38 L N -5.117 116.274 121.223 0.280 0.000 2.518 38 L HA 0.848 4.953 4.340 -0.564 -0.103 0.257 38 L C -2.448 174.510 176.870 0.145 0.000 0.980 38 L CA -1.014 53.816 54.840 -0.017 0.000 0.837 38 L CB 4.039 46.071 42.059 -0.045 0.000 1.410 38 L HN 0.727 9.011 8.230 0.282 0.115 0.410 39 L N -0.876 120.369 121.223 0.037 0.000 2.334 39 L HA 0.884 5.551 4.340 0.197 -0.209 0.272 39 L C -1.044 175.934 176.870 0.180 0.000 1.020 39 L CA -1.944 53.013 54.840 0.196 0.000 0.812 39 L CB 4.014 46.282 42.059 0.348 0.000 1.264 39 L HN 0.520 8.513 8.230 -0.396 0.000 0.439 40 I N -0.521 120.143 120.570 0.156 0.000 2.534 40 I HA 0.693 5.311 4.170 0.384 -0.218 0.286 40 I C -1.255 175.030 176.117 0.279 0.000 1.094 40 I CA -0.954 60.477 61.300 0.218 0.000 1.055 40 I CB 2.867 40.821 38.000 -0.076 0.000 1.225 40 I HN -0.131 8.127 8.210 0.080 0.000 0.435 41 Y N 6.898 127.388 120.300 0.317 0.000 2.335 41 Y HA 0.240 5.242 4.550 0.370 -0.230 0.339 41 Y C -0.455 175.667 175.900 0.369 0.000 0.987 41 Y CA -2.304 56.016 58.100 0.367 0.000 1.140 41 Y CB 1.174 39.863 38.460 0.381 0.000 1.173 41 Y HN 1.127 9.784 8.280 0.813 0.111 0.486 42 N N 4.951 123.908 118.700 0.429 0.000 2.508 42 N HA 0.040 4.989 4.740 0.087 -0.157 0.253 42 N C -1.503 174.158 175.510 0.252 0.000 1.145 42 N CA 0.168 53.336 53.050 0.196 0.000 0.973 42 N CB -0.467 38.052 38.487 0.054 0.000 1.305 42 N HN -0.009 8.628 8.380 0.428 0.000 0.506 43 V N 1.498 121.587 119.914 0.292 0.000 2.628 43 V HA 0.233 4.620 4.120 0.313 -0.079 0.306 43 V C -2.411 173.803 176.094 0.200 0.000 1.045 43 V CA -2.633 59.849 62.300 0.305 0.000 0.905 43 V CB 4.112 36.170 31.823 0.391 0.000 0.997 43 V HN 0.409 8.661 8.190 0.284 0.108 0.436 44 A N 7.583 130.495 122.820 0.153 0.000 2.473 44 A HA -0.007 4.366 4.320 0.088 0.000 0.282 44 A C -0.772 176.846 177.584 0.057 0.000 1.163 44 A CA 0.273 52.364 52.037 0.090 0.000 0.827 44 A CB -0.087 18.954 19.000 0.069 0.000 1.098 44 A HN 0.558 8.815 8.150 0.179 0.000 0.515 45 S N 4.854 120.610 115.700 0.094 0.000 3.455 45 S HA -0.164 4.489 4.470 0.305 0.000 0.288 45 S C -0.672 173.958 174.600 0.050 0.000 1.231 45 S CA -0.235 58.057 58.200 0.153 0.000 1.031 45 S CB -0.898 62.380 63.200 0.130 0.000 1.570 45 S HN 0.362 8.724 8.310 0.087 0.000 0.519 46 K N 3.393 123.754 120.400 -0.065 0.000 3.353 46 K HA -0.368 3.817 4.320 -0.225 0.000 0.272 46 K C -2.228 174.265 176.600 -0.179 0.000 1.071 46 K CA 1.120 57.326 56.287 -0.135 0.000 0.789 46 K CB -2.050 30.421 32.500 -0.048 0.000 1.325 46 K HN 0.237 8.358 8.250 -0.145 0.042 0.464 47 c N 0.080 118.540 118.600 -0.233 0.000 2.432 47 c HA 0.230 4.416 4.570 -0.640 0.000 0.334 47 c C 0.226 174.004 174.090 -0.520 0.000 1.155 47 c CA -0.621 55.457 56.329 -0.419 0.000 1.335 47 c CB 1.313 43.750 42.510 -0.122 0.000 1.964 47 c HN -0.092 8.028 8.230 -0.184 0.000 0.444 48 G N 6.008 114.212 108.800 -0.992 0.000 4.026 48 G HA2 -0.354 3.264 3.960 -0.570 0.000 0.309 48 G HA3 -0.354 3.477 3.960 -0.215 0.000 0.309 48 G C -1.257 173.535 174.900 -0.179 0.000 1.411 48 G CA 1.617 46.419 45.100 -0.496 0.000 1.037 48 G HN 0.248 7.591 8.290 -1.578 0.000 0.687 49 Y N 1.058 121.278 120.300 -0.134 0.000 2.604 49 Y HA 0.139 4.639 4.550 -0.084 0.000 0.331 49 Y C -1.851 174.047 175.900 -0.004 0.000 1.158 49 Y CA -0.934 57.130 58.100 -0.061 0.000 1.056 49 Y CB 3.642 42.092 38.460 -0.017 0.000 1.330 49 Y HN -0.473 7.824 8.280 0.029 0.000 0.457 50 T N -1.731 112.973 114.554 0.251 0.000 2.856 50 T HA 0.215 4.949 4.350 0.326 -0.188 0.283 50 T C 0.160 175.079 174.700 0.365 0.000 1.008 50 T CA -1.757 60.510 62.100 0.279 0.000 0.997 50 T CB 2.257 71.181 68.868 0.094 0.000 0.992 50 T HN -0.009 8.320 8.240 0.148 0.000 0.454 51 K N 6.245 126.923 120.400 0.463 0.000 3.225 51 K HA -0.146 4.320 4.320 0.245 0.000 0.282 51 K C -0.082 176.717 176.600 0.331 0.000 1.060 51 K CA -0.740 55.768 56.287 0.368 0.000 1.186 51 K CB -1.685 30.994 32.500 0.298 0.000 1.214 51 K HN 0.699 9.299 8.250 0.583 0.000 0.428 52 G N -1.599 107.278 108.800 0.127 0.000 2.140 52 G HA2 -0.237 3.695 3.960 -0.047 0.000 0.211 52 G HA3 -0.237 3.730 3.960 0.012 0.000 0.211 52 G C 0.141 174.770 174.900 -0.450 0.000 1.013 52 G CA -0.320 44.743 45.100 -0.062 0.000 0.705 52 G HN -0.055 8.196 8.290 0.153 0.131 0.508 53 G N 0.337 108.574 108.800 -0.938 0.000 2.408 53 G HA2 -0.166 2.297 3.960 -2.494 0.000 0.213 53 G HA3 -0.166 2.362 3.960 -2.386 0.000 0.213 53 G C -0.126 174.334 174.900 -0.733 0.000 1.177 53 G CA 1.230 45.223 45.100 -1.845 0.000 0.802 53 G HN -0.574 7.411 8.290 -0.509 0.000 0.533 54 Y N 2.420 122.359 120.300 -0.601 0.000 2.097 54 Y HA -0.433 3.917 4.550 -0.334 0.000 0.282 54 Y C 1.743 177.522 175.900 -0.201 0.000 1.152 54 Y CA 2.045 59.912 58.100 -0.389 0.000 1.136 54 Y CB -0.292 37.916 38.460 -0.420 0.000 0.975 54 Y HN -0.778 7.302 8.280 -0.334 0.000 0.498 55 E N -1.495 118.626 120.200 -0.132 0.000 2.031 55 E HA -0.413 3.806 4.350 -0.217 0.000 0.193 55 E C 2.558 179.093 176.600 -0.110 0.000 0.994 55 E CA 3.567 59.870 56.400 -0.161 0.000 0.800 55 E CB -0.318 29.299 29.700 -0.139 0.000 0.752 55 E HN 0.307 8.583 8.360 -0.141 0.000 0.447 56 T N 2.807 117.275 114.554 -0.144 0.000 2.684 56 T HA -0.419 3.907 4.350 -0.041 0.000 0.267 56 T C 1.706 176.353 174.700 -0.089 0.000 1.036 56 T CA 4.315 66.363 62.100 -0.087 0.000 1.148 56 T CB -0.144 68.683 68.868 -0.069 0.000 0.863 56 T HN -0.552 7.567 8.240 -0.202 0.000 0.436 57 A N 1.049 123.683 122.820 -0.310 0.000 1.877 57 A HA -0.202 3.864 4.320 -0.422 0.000 0.216 57 A C 1.978 179.248 177.584 -0.524 0.000 1.186 57 A CA 3.119 54.739 52.037 -0.694 0.000 0.620 57 A CB -0.732 17.362 19.000 -1.511 0.000 0.822 57 A HN 0.335 8.148 8.150 -0.382 0.107 0.443 58 T N 0.876 115.370 114.554 -0.098 0.000 2.708 58 T HA -0.384 4.287 4.350 0.535 0.000 0.266 58 T C 2.063 176.866 174.700 0.173 0.000 1.037 58 T CA 5.384 67.637 62.100 0.255 0.000 1.146 58 T CB -0.581 68.453 68.868 0.276 0.000 0.865 58 T HN 0.172 8.428 8.240 0.027 0.000 0.435 59 T N 4.475 119.076 114.554 0.079 0.000 2.684 59 T HA -0.377 4.017 4.350 0.073 0.000 0.267 59 T C 1.876 176.663 174.700 0.146 0.000 1.036 59 T CA 4.904 67.051 62.100 0.079 0.000 1.148 59 T CB -0.293 68.592 68.868 0.027 0.000 0.863 59 T HN 0.227 8.373 8.240 0.023 0.108 0.436 60 L N 0.154 121.492 121.223 0.193 0.000 2.046 60 L HA -0.399 4.138 4.340 0.328 0.000 0.208 60 L C 1.999 179.212 176.870 0.572 0.000 1.077 60 L CA 3.894 58.945 54.840 0.352 0.000 0.747 60 L CB -1.046 41.234 42.059 0.368 0.000 0.896 60 L HN 0.312 8.510 8.230 0.123 0.106 0.432 61 Y N 0.383 120.892 120.300 0.348 0.000 2.053 61 Y HA -0.563 4.185 4.550 0.330 0.000 0.277 61 Y C 1.937 177.993 175.900 0.260 0.000 1.159 61 Y CA 4.089 62.356 58.100 0.279 0.000 1.125 61 Y CB -0.029 38.511 38.460 0.133 0.000 0.969 61 Y HN -0.056 8.458 8.280 0.391 0.000 0.492 62 N N -3.531 115.349 118.700 0.300 0.000 2.188 62 N HA -0.297 4.513 4.740 0.115 0.000 0.184 62 N C 1.813 177.334 175.510 0.019 0.000 1.018 62 N CA 2.466 55.606 53.050 0.149 0.000 0.858 62 N CB -0.339 38.248 38.487 0.167 0.000 0.989 62 N HN -0.539 8.065 8.380 0.372 0.000 0.426 63 K N -0.190 120.206 120.400 -0.007 0.000 2.031 63 K HA -0.227 3.971 4.320 -0.203 0.000 0.205 63 K C 2.256 178.634 176.600 -0.370 0.000 1.049 63 K CA 2.807 58.958 56.287 -0.227 0.000 0.939 63 K CB 0.432 32.738 32.500 -0.324 0.000 0.717 63 K HN 0.027 8.324 8.250 0.078 0.000 0.438 64 Y N -3.073 117.231 120.300 0.008 0.000 2.485 64 Y HA 0.063 4.584 4.550 -0.049 0.000 0.260 64 Y C 1.599 177.547 175.900 0.079 0.000 1.173 64 Y CA 0.334 58.422 58.100 -0.021 0.000 1.252 64 Y CB 0.032 38.329 38.460 -0.272 0.000 1.123 64 Y HN -0.040 8.344 8.280 0.174 0.000 0.524 65 K N 0.655 121.109 120.400 0.089 0.000 2.360 65 K HA -0.236 4.302 4.320 -0.016 -0.227 0.201 65 K C 1.291 177.897 176.600 0.009 0.000 1.046 65 K CA 2.115 58.379 56.287 -0.038 0.000 0.945 65 K CB -0.801 31.555 32.500 -0.240 0.000 0.750 65 K HN -0.425 7.788 8.250 0.033 0.057 0.464 66 S N -0.947 114.760 115.700 0.011 0.000 2.383 66 S HA -0.203 4.270 4.470 0.005 0.000 0.227 66 S C 1.128 175.757 174.600 0.049 0.000 1.026 66 S CA 2.417 60.624 58.200 0.012 0.000 0.981 66 S CB -0.016 63.171 63.200 -0.022 0.000 0.818 66 S HN -0.324 7.937 8.310 -0.011 0.042 0.472 67 Q N -1.522 118.337 119.800 0.098 0.000 2.403 67 Q HA 0.066 4.455 4.340 0.082 0.000 0.203 67 Q C -0.652 175.426 176.000 0.130 0.000 0.932 67 Q CA -0.367 55.505 55.803 0.115 0.000 0.945 67 Q CB 1.024 29.851 28.738 0.149 0.000 1.045 67 Q HN -0.729 7.519 8.270 0.124 0.096 0.511 68 G N -1.167 107.711 108.800 0.131 0.000 2.734 68 G HA2 -0.336 3.680 3.960 0.094 0.000 0.277 68 G HA3 -0.336 3.695 3.960 0.119 0.000 0.277 68 G C -1.647 173.387 174.900 0.223 0.000 1.099 68 G CA -0.054 45.127 45.100 0.134 0.000 1.218 68 G HN -0.721 7.410 8.290 0.110 0.225 0.554 69 F N 1.636 121.596 119.950 0.017 0.000 2.556 69 F HA 0.777 5.631 4.527 0.072 -0.284 0.314 69 F C -2.181 173.606 175.800 -0.021 0.000 1.106 69 F CA -2.037 55.984 58.000 0.034 0.000 0.911 69 F CB 3.960 43.002 39.000 0.071 0.000 1.190 69 F HN -0.431 7.975 8.300 0.177 0.000 0.448 70 T N 6.651 120.773 114.554 -0.721 0.000 2.876 70 T HA 0.360 4.613 4.350 -0.161 0.000 0.289 70 T C -2.369 171.941 174.700 -0.649 0.000 1.014 70 T CA -1.411 60.436 62.100 -0.422 0.000 0.986 70 T CB 2.859 71.588 68.868 -0.233 0.000 1.021 70 T HN 0.039 7.852 8.240 -0.712 0.000 0.458 71 V N 7.021 126.878 119.914 -0.096 0.000 2.357 71 V HA 0.342 4.557 4.120 -0.150 -0.185 0.284 71 V C -0.841 175.294 176.094 0.068 0.000 1.018 71 V CA -1.237 60.988 62.300 -0.125 0.000 0.841 71 V CB 1.324 32.967 31.823 -0.301 0.000 0.991 71 V HN 0.385 8.944 8.190 0.616 0.000 0.437 72 L N 7.170 128.499 121.223 0.177 0.000 2.287 72 L HA 0.585 5.291 4.340 0.204 -0.244 0.287 72 L C -1.365 175.799 176.870 0.490 0.000 1.022 72 L CA -1.800 53.214 54.840 0.289 0.000 0.814 72 L CB 1.509 43.789 42.059 0.369 0.000 1.217 72 L HN 1.042 9.263 8.230 0.169 0.110 0.420 73 A N 3.519 126.605 122.820 0.444 0.000 2.256 73 A HA 0.483 5.405 4.320 0.668 -0.202 0.317 73 A C -1.577 176.210 177.584 0.338 0.000 1.318 73 A CA -1.911 50.438 52.037 0.520 0.000 0.894 73 A CB 1.946 21.325 19.000 0.632 0.000 1.165 73 A HN 0.961 9.282 8.150 0.286 0.000 0.525 74 F N 4.830 124.860 119.950 0.134 0.000 2.390 74 F HA 0.467 4.936 4.527 -0.096 0.000 0.361 74 F C -1.659 174.147 175.800 0.009 0.000 1.124 74 F CA -2.815 55.184 58.000 -0.002 0.000 1.149 74 F CB 1.165 40.162 39.000 -0.004 0.000 1.160 74 F HN 0.774 9.444 8.300 0.783 0.099 0.501 75 P HA 0.364 5.097 4.420 0.167 -0.213 0.271 75 P C -0.581 176.764 177.300 0.075 0.000 1.244 75 P CA -0.541 62.618 63.100 0.097 0.000 0.793 75 P CB 0.874 32.586 31.700 0.020 0.000 0.984 76 S N -0.559 115.186 115.700 0.075 0.000 2.449 76 S HA 0.292 4.975 4.470 0.032 -0.194 0.310 76 S C -0.930 173.699 174.600 0.048 0.000 1.096 76 S CA -2.421 55.809 58.200 0.051 0.000 1.095 76 S CB 1.467 64.701 63.200 0.057 0.000 1.007 76 S HN -0.174 8.189 8.310 0.088 0.000 0.474 77 N N 8.116 126.853 118.700 0.062 0.000 2.482 77 N HA 0.042 4.845 4.740 0.105 0.000 0.242 77 N C 1.155 176.679 175.510 0.023 0.000 1.100 77 N CA -1.221 51.886 53.050 0.095 0.000 0.946 77 N CB 0.011 38.600 38.487 0.171 0.000 1.227 77 N HN 0.220 8.515 8.380 0.056 0.119 0.508 78 Q N 4.391 124.118 119.800 -0.121 0.000 2.449 78 Q HA -0.244 4.245 4.340 -0.138 -0.232 0.214 78 Q C -0.519 175.287 176.000 -0.324 0.000 0.986 78 Q CA 2.113 57.752 55.803 -0.273 0.000 0.893 78 Q CB -1.146 27.332 28.738 -0.433 0.000 0.940 78 Q HN 0.058 8.259 8.270 -0.115 0.000 0.477 79 F N -2.361 117.616 119.950 0.045 0.000 2.693 79 F HA 0.148 4.693 4.527 0.031 0.000 0.303 79 F C 0.966 176.787 175.800 0.035 0.000 1.097 79 F CA -0.479 57.543 58.000 0.036 0.000 1.330 79 F CB 0.238 39.258 39.000 0.032 0.000 1.067 79 F HN -0.871 7.536 8.300 0.048 -0.078 0.565 80 G N -0.982 107.910 108.800 0.153 0.000 2.430 80 G HA2 -0.066 3.972 3.960 0.129 0.000 0.216 80 G HA3 -0.066 3.948 3.960 0.090 0.000 0.216 80 G C 0.270 175.219 174.900 0.081 0.000 1.146 80 G CA 0.302 45.470 45.100 0.113 0.000 0.793 80 G HN 0.086 8.261 8.290 0.098 0.174 0.537 81 G N -0.935 107.901 108.800 0.060 0.000 2.491 81 G HA2 -0.148 3.840 3.960 0.046 0.000 0.203 81 G HA3 -0.148 3.840 3.960 0.046 0.000 0.203 81 G C -1.212 173.701 174.900 0.021 0.000 1.052 81 G CA 0.425 45.551 45.100 0.043 0.000 0.675 81 G HN -0.009 8.551 8.290 0.048 -0.242 0.504 82 Q N -0.029 119.782 119.800 0.017 0.000 2.144 82 Q HA 0.024 4.363 4.340 -0.003 0.000 0.305 82 Q C -1.724 174.276 176.000 -0.001 0.000 0.876 82 Q CA -2.073 53.732 55.803 0.002 0.000 1.130 82 Q CB -0.271 28.465 28.738 -0.002 0.000 1.267 82 Q HN -0.111 8.110 8.270 0.027 0.064 0.433 83 E N 2.069 122.272 120.200 0.005 0.000 2.415 83 E HA -0.021 4.338 4.350 0.015 0.000 0.263 83 E C -1.056 175.551 176.600 0.012 0.000 0.995 83 E CA -1.260 55.147 56.400 0.012 0.000 0.915 83 E CB -1.288 28.419 29.700 0.011 0.000 0.951 83 E HN -0.271 8.092 8.360 0.005 0.000 0.449 84 P HA -0.317 4.349 4.420 -0.062 -0.283 0.244 84 P C 0.885 178.169 177.300 -0.027 0.000 0.880 84 P CA 1.682 64.781 63.100 -0.001 0.000 1.097 84 P CB -0.010 31.761 31.700 0.118 0.000 0.731 85 G N -5.594 103.210 108.800 0.007 0.000 3.088 85 G HA2 0.122 4.069 3.960 -0.023 0.000 0.217 85 G HA3 0.122 4.162 3.960 0.011 -0.074 0.217 85 G C 0.134 175.061 174.900 0.044 0.000 1.159 85 G CA 0.264 45.369 45.100 0.007 0.000 0.760 85 G HN 0.195 8.544 8.290 0.061 -0.023 0.550 86 N N 1.006 119.744 118.700 0.064 0.000 2.461 86 N HA -0.182 4.609 4.740 0.085 0.000 0.188 86 N C 1.140 176.679 175.510 0.049 0.000 1.134 86 N CA 1.613 54.707 53.050 0.073 0.000 0.878 86 N CB -0.242 38.297 38.487 0.087 0.000 0.972 86 N HN 0.067 8.424 8.380 0.071 0.066 0.456 87 E N -0.859 119.357 120.200 0.025 0.000 2.204 87 E HA -0.134 4.390 4.350 -0.007 -0.179 0.194 87 E C 1.162 177.767 176.600 0.008 0.000 0.989 87 E CA 1.973 58.375 56.400 0.005 0.000 0.824 87 E CB -0.961 28.737 29.700 -0.004 0.000 0.756 87 E HN -0.252 8.046 8.360 0.022 0.075 0.477 88 E N -2.851 117.363 120.200 0.023 0.000 2.442 88 E HA -0.035 4.321 4.350 0.011 0.000 0.195 88 E C 0.441 177.074 176.600 0.054 0.000 1.030 88 E CA 0.407 56.823 56.400 0.026 0.000 0.869 88 E CB 0.010 29.725 29.700 0.025 0.000 0.857 88 E HN -0.358 7.997 8.360 0.027 0.022 0.505 89 E N 0.089 120.344 120.200 0.091 0.000 2.079 89 E HA -0.024 4.445 4.350 0.198 0.000 0.191 89 E C 1.152 177.906 176.600 0.257 0.000 0.961 89 E CA 1.677 58.188 56.400 0.185 0.000 0.823 89 E CB 1.046 30.854 29.700 0.180 0.000 0.789 89 E HN -0.397 7.800 8.360 0.074 0.208 0.459 90 I N -2.259 118.411 120.570 0.166 0.000 3.600 90 I HA -0.173 4.203 4.170 0.343 0.000 0.300 90 I C -0.412 175.713 176.117 0.012 0.000 1.284 90 I CA 0.526 61.916 61.300 0.150 0.000 1.259 90 I CB -1.967 36.060 38.000 0.045 0.000 1.081 90 I HN -0.117 8.155 8.210 0.104 0.000 0.465 91 K N -0.739 119.653 120.400 -0.014 0.000 2.334 91 K HA -0.001 4.268 4.320 -0.086 0.000 0.195 91 K C 0.700 177.220 176.600 -0.133 0.000 1.045 91 K CA 1.233 57.474 56.287 -0.075 0.000 1.004 91 K CB 0.757 33.223 32.500 -0.057 0.000 0.837 91 K HN -0.086 8.036 8.250 0.028 0.145 0.510 92 E N -2.684 117.358 120.200 -0.264 0.000 2.583 92 E HA 0.023 4.207 4.350 -0.276 0.000 0.213 92 E C -0.465 175.748 176.600 -0.645 0.000 0.989 92 E CA 0.096 56.218 56.400 -0.464 0.000 0.991 92 E CB 0.425 29.760 29.700 -0.609 0.000 1.040 92 E HN -0.615 7.600 8.360 -0.241 0.000 0.481 93 F N -1.515 118.425 119.950 -0.016 0.000 2.640 93 F HA 0.203 4.729 4.527 -0.003 0.000 0.324 93 F C -1.556 174.227 175.800 -0.029 0.000 1.077 93 F CA -1.633 56.359 58.000 -0.013 0.000 0.965 93 F CB 3.466 42.460 39.000 -0.009 0.000 1.351 93 F HN -0.877 7.271 8.300 -0.078 0.105 0.487 94 V N 0.724 120.763 119.914 0.208 0.000 2.483 94 V HA 0.177 4.327 4.120 0.049 0.000 0.297 94 V C -1.978 174.169 176.094 0.087 0.000 1.027 94 V CA -1.491 60.873 62.300 0.105 0.000 0.855 94 V CB 2.248 34.136 31.823 0.107 0.000 0.995 94 V HN 0.217 8.562 8.190 0.259 0.000 0.424 95 c N 8.835 127.468 118.600 0.054 0.000 2.325 95 c HA 0.278 5.069 4.570 0.042 -0.196 0.347 95 c C -1.304 172.822 174.090 0.060 0.000 1.263 95 c CA -0.550 55.807 56.329 0.048 0.000 1.806 95 c CB -0.302 42.231 42.510 0.038 0.000 2.405 95 c HN 0.609 8.851 8.230 0.021 0.000 0.537 96 T N 5.538 120.120 114.554 0.046 0.000 3.293 96 T HA 0.176 4.551 4.350 0.041 0.000 0.320 96 T C -1.384 173.301 174.700 -0.026 0.000 0.995 96 T CA -0.412 61.705 62.100 0.030 0.000 1.041 96 T CB 2.648 71.543 68.868 0.046 0.000 1.058 96 T HN -0.081 8.183 8.240 0.039 0.000 0.453 97 K N 5.905 126.254 120.400 -0.085 0.000 4.480 97 K HA -0.401 3.747 4.320 -0.287 0.000 0.360 97 K C -0.734 175.707 176.600 -0.264 0.000 0.700 97 K CA 1.169 57.317 56.287 -0.232 0.000 0.814 97 K CB -2.435 29.905 32.500 -0.267 0.000 1.994 97 K HN 0.486 8.697 8.250 -0.065 0.000 0.317 98 F N -1.291 118.510 119.950 -0.249 0.000 2.333 98 F HA -0.272 4.120 4.527 -0.226 0.000 0.300 98 F C -0.497 175.087 175.800 -0.359 0.000 1.083 98 F CA 0.677 58.491 58.000 -0.310 0.000 1.395 98 F CB 0.549 39.300 39.000 -0.416 0.000 1.056 98 F HN -0.224 7.950 8.300 -0.211 0.000 0.529 99 K N -4.053 115.763 120.400 -0.972 0.000 5.248 99 K HA -0.398 3.427 4.320 -0.825 0.000 0.573 99 K C -1.490 174.721 176.600 -0.647 0.000 2.577 99 K CA 0.823 56.672 56.287 -0.730 0.000 2.028 99 K CB -0.479 31.817 32.500 -0.340 0.000 2.551 99 K HN -0.448 6.984 8.250 -1.300 0.039 0.155 100 A N 0.099 122.572 122.820 -0.579 0.000 2.552 100 A HA 0.290 4.656 4.320 0.077 0.000 0.308 100 A C -1.303 176.105 177.584 -0.294 0.000 1.114 100 A CA -0.752 51.095 52.037 -0.316 0.000 0.610 100 A CB 1.412 20.055 19.000 -0.595 0.000 1.402 100 A HN 0.173 7.975 8.150 -0.579 0.000 0.563 101 E N -0.560 119.573 120.200 -0.113 0.000 2.502 101 E HA 0.032 4.339 4.350 -0.072 0.000 0.194 101 E C -0.361 176.094 176.600 -0.242 0.000 1.062 101 E CA 0.937 57.303 56.400 -0.057 0.000 0.867 101 E CB 0.521 30.290 29.700 0.115 0.000 0.888 101 E HN 0.488 8.887 8.360 0.065 0.000 0.510 102 F N -5.951 113.728 119.950 -0.451 0.000 2.598 102 F HA 0.370 3.966 4.527 -1.551 0.000 0.327 102 F C -2.684 172.808 175.800 -0.513 0.000 1.057 102 F CA -4.177 53.296 58.000 -0.879 0.000 0.957 102 F CB 0.107 38.652 39.000 -0.759 0.000 1.278 102 F HN -0.922 6.883 8.300 -0.685 0.084 0.484 103 P HA 0.024 4.281 4.420 -0.271 0.000 0.270 103 P C -2.115 174.991 177.300 -0.324 0.000 1.242 103 P CA 0.224 63.187 63.100 -0.229 0.000 0.768 103 P CB 0.094 31.803 31.700 0.015 0.000 0.820 104 I N 5.257 125.496 120.570 -0.551 0.000 2.412 104 I HA 0.277 4.355 4.170 -0.406 -0.152 0.296 104 I C -0.994 174.766 176.117 -0.595 0.000 0.987 104 I CA -0.998 59.948 61.300 -0.591 0.000 1.180 104 I CB 2.094 39.543 38.000 -0.918 0.000 1.340 104 I HN 0.031 7.904 8.210 -0.561 0.000 0.455 105 M N 4.277 123.489 119.600 -0.647 0.000 2.544 105 M HA 0.241 4.173 4.480 -0.914 0.000 0.239 105 M C -0.312 175.603 176.300 -0.641 0.000 1.030 105 M CA -2.777 51.984 55.300 -0.898 0.000 1.193 105 M CB 2.159 33.709 32.600 -1.751 0.000 1.346 105 M HN 0.900 8.776 8.290 -0.496 0.117 0.651 106 A N -0.230 122.165 122.820 -0.708 0.000 2.409 106 A HA 0.070 4.021 4.320 -0.650 -0.021 0.262 106 A C -1.263 176.112 177.584 -0.349 0.000 1.113 106 A CA -0.480 51.164 52.037 -0.654 0.000 0.790 106 A CB 0.178 18.637 19.000 -0.902 0.000 1.046 106 A HN 0.041 7.675 8.150 -0.859 0.000 0.496 107 K N 1.268 121.568 120.400 -0.167 0.000 2.379 107 K HA -0.025 4.497 4.320 -0.001 -0.203 0.284 107 K C -0.242 176.398 176.600 0.065 0.000 1.044 107 K CA 0.327 56.614 56.287 0.001 0.000 0.974 107 K CB -0.048 32.495 32.500 0.072 0.000 0.962 107 K HN 0.061 8.222 8.250 -0.149 0.000 0.474 108 I N -3.188 117.414 120.570 0.053 0.000 2.957 108 I HA 0.399 4.659 4.170 0.151 0.000 0.310 108 I C -1.289 174.855 176.117 0.045 0.000 1.063 108 I CA -2.997 58.355 61.300 0.087 0.000 1.033 108 I CB 3.842 41.898 38.000 0.092 0.000 1.230 108 I HN 0.160 8.385 8.210 0.025 0.000 0.447 109 N N 3.648 122.391 118.700 0.072 0.000 2.549 109 N HA -0.046 4.715 4.740 0.034 0.000 0.267 109 N C -0.584 174.924 175.510 -0.002 0.000 1.182 109 N CA -0.709 52.367 53.050 0.043 0.000 1.019 109 N CB -0.579 37.949 38.487 0.068 0.000 1.380 109 N HN 0.603 9.052 8.380 0.114 0.000 0.505 110 V N 1.572 121.442 119.914 -0.073 0.000 2.324 110 V HA -0.111 3.914 4.120 -0.159 0.000 0.244 110 V C -1.752 174.342 176.094 -0.000 0.000 1.144 110 V CA -0.094 62.131 62.300 -0.125 0.000 1.158 110 V CB -2.808 28.859 31.823 -0.261 0.000 1.254 110 V HN -0.268 7.861 8.190 -0.070 0.019 0.492 111 N N 5.734 124.447 118.700 0.023 0.000 3.576 111 N HA -0.033 4.723 4.740 0.027 0.000 0.264 111 N C -1.302 174.224 175.510 0.025 0.000 1.356 111 N CA -0.379 52.683 53.050 0.021 0.000 0.797 111 N CB 2.579 41.064 38.487 -0.003 0.000 1.568 111 N HN -0.176 8.189 8.380 0.027 0.031 0.405 112 G N -1.643 107.164 108.800 0.011 0.000 2.582 112 G HA2 -0.436 3.527 3.960 0.004 0.000 0.288 112 G HA3 -0.436 3.534 3.960 0.015 0.000 0.288 112 G C -0.520 174.395 174.900 0.025 0.000 1.247 112 G CA 1.363 46.471 45.100 0.013 0.000 0.972 112 G HN 0.311 8.599 8.290 -0.004 0.000 0.557 113 E N -1.340 118.877 120.200 0.029 0.000 2.431 113 E HA -0.136 4.235 4.350 0.035 0.000 0.200 113 E C -0.013 176.614 176.600 0.045 0.000 0.995 113 E CA 0.613 57.034 56.400 0.035 0.000 0.915 113 E CB 0.386 30.104 29.700 0.030 0.000 0.930 113 E HN 0.076 8.452 8.360 0.027 0.000 0.496 114 N N -0.524 118.205 118.700 0.049 0.000 2.336 114 N HA -0.060 4.717 4.740 0.061 0.000 0.189 114 N C -0.363 175.194 175.510 0.079 0.000 1.113 114 N CA -0.095 52.992 53.050 0.063 0.000 0.858 114 N CB 0.172 38.698 38.487 0.064 0.000 0.970 114 N HN -0.301 8.051 8.380 0.044 0.054 0.471 115 A N -0.001 122.863 122.820 0.074 0.000 2.498 115 A HA -0.082 4.499 4.320 0.088 -0.208 0.239 115 A C -0.945 176.719 177.584 0.133 0.000 1.068 115 A CA 0.246 52.341 52.037 0.096 0.000 0.766 115 A CB 0.657 19.711 19.000 0.090 0.000 1.003 115 A HN -0.964 7.141 8.150 0.061 0.083 0.497 116 H N 3.446 122.563 119.070 0.078 0.000 3.094 116 H HA -0.091 4.536 4.556 0.119 0.000 0.320 116 H C 0.496 175.861 175.328 0.062 0.000 1.000 116 H CA -0.106 56.008 56.048 0.109 0.000 1.413 116 H CB 1.101 30.963 29.762 0.167 0.000 1.405 116 H HN 0.107 8.536 8.280 0.249 0.000 0.586 117 P HA -0.276 4.129 4.420 -0.026 0.000 0.217 117 P C 0.909 177.890 177.300 -0.533 0.000 1.148 117 P CA 2.758 65.787 63.100 -0.120 0.000 0.828 117 P CB 0.265 32.021 31.700 0.093 0.000 0.783 118 L N -2.232 118.707 121.223 -0.474 0.000 2.046 118 L HA -0.271 2.808 4.340 -2.102 0.000 0.208 118 L C 1.507 178.061 176.870 -0.526 0.000 1.077 118 L CA 3.260 57.645 54.840 -0.759 0.000 0.747 118 L CB -0.445 41.634 42.059 0.034 0.000 0.896 118 L HN -0.675 7.421 8.230 -0.193 0.017 0.432 119 Y N -1.527 118.616 120.300 -0.263 0.000 2.314 119 Y HA -0.371 3.907 4.550 -0.453 0.000 0.293 119 Y C 2.199 177.972 175.900 -0.212 0.000 1.129 119 Y CA 4.008 61.932 58.100 -0.292 0.000 1.201 119 Y CB -0.250 38.094 38.460 -0.193 0.000 0.999 119 Y HN -0.317 8.001 8.280 0.223 0.096 0.541 120 E N -0.269 119.906 120.200 -0.042 0.000 2.160 120 E HA -0.419 3.943 4.350 0.019 0.000 0.195 120 E C 2.124 178.676 176.600 -0.080 0.000 0.991 120 E CA 3.129 59.509 56.400 -0.033 0.000 0.810 120 E CB -0.538 29.163 29.700 0.002 0.000 0.742 120 E HN 0.412 8.576 8.360 -0.027 0.180 0.466 121 Y N 1.150 121.221 120.300 -0.382 0.000 2.153 121 Y HA -0.366 4.124 4.550 -0.100 0.000 0.289 121 Y C 1.845 177.607 175.900 -0.230 0.000 1.127 121 Y CA 3.803 61.722 58.100 -0.302 0.000 1.131 121 Y CB 0.131 38.266 38.460 -0.541 0.000 0.995 121 Y HN -0.215 7.709 8.280 -0.404 0.113 0.505 122 M N -0.844 118.528 119.600 -0.380 0.000 2.065 122 M HA -0.641 3.590 4.480 -0.415 0.000 0.259 122 M C 1.985 178.246 176.300 -0.065 0.000 1.069 122 M CA 4.622 59.631 55.300 -0.484 0.000 1.110 122 M CB -0.033 31.804 32.600 -1.271 0.000 1.328 122 M HN 0.198 8.153 8.290 -0.378 0.108 0.405 123 K N -1.980 118.420 120.400 -0.001 0.000 2.009 123 K HA -0.336 4.279 4.320 0.491 0.000 0.210 123 K C 2.765 179.407 176.600 0.069 0.000 1.049 123 K CA 3.210 59.629 56.287 0.220 0.000 0.929 123 K CB -0.144 32.468 32.500 0.187 0.000 0.714 123 K HN 0.383 8.430 8.250 -0.141 0.118 0.440 124 K N -2.191 118.188 120.400 -0.036 0.000 2.148 124 K HA -0.231 4.074 4.320 -0.025 0.000 0.204 124 K C 2.289 178.820 176.600 -0.115 0.000 1.050 124 K CA 2.594 58.844 56.287 -0.062 0.000 0.942 124 K CB -0.925 31.541 32.500 -0.057 0.000 0.724 124 K HN -0.522 7.690 8.250 -0.064 0.000 0.446 125 T N 1.881 116.303 114.554 -0.220 0.000 2.732 125 T HA -0.220 3.995 4.350 -0.226 0.000 0.261 125 T C 0.858 175.485 174.700 -0.123 0.000 1.040 125 T CA 3.610 65.558 62.100 -0.253 0.000 1.145 125 T CB 0.426 68.999 68.868 -0.492 0.000 0.866 125 T HN -0.312 7.638 8.240 -0.272 0.127 0.427 126 K N -0.428 119.935 120.400 -0.061 0.000 2.621 126 K HA 0.513 4.775 4.320 -0.097 0.000 0.233 126 K C -1.879 174.653 176.600 -0.114 0.000 0.972 126 K CA -3.274 52.961 56.287 -0.087 0.000 0.988 126 K CB 1.298 33.737 32.500 -0.102 0.000 1.187 126 K HN -0.541 7.710 8.250 0.002 0.000 0.471 127 P HA -0.204 4.189 4.420 -0.046 0.000 0.216 127 P C -0.077 177.133 177.300 -0.150 0.000 1.153 127 P CA 1.504 64.552 63.100 -0.087 0.000 0.858 127 P CB 0.479 32.139 31.700 -0.067 0.000 0.789 128 G N -2.780 105.899 108.800 -0.201 0.000 2.936 128 G HA2 -0.317 3.433 3.960 -0.349 0.000 0.237 128 G HA3 -0.317 3.561 3.960 -0.337 -0.120 0.237 128 G C -0.345 174.421 174.900 -0.225 0.000 1.403 128 G CA 0.069 44.997 45.100 -0.287 0.000 1.011 128 G HN -0.292 7.895 8.290 -0.171 0.000 0.568 129 I N -0.615 119.836 120.570 -0.198 0.000 4.240 129 I HA 0.363 4.449 4.170 -0.139 0.000 0.331 129 I C -0.130 175.947 176.117 -0.068 0.000 1.381 129 I CA -0.476 60.738 61.300 -0.143 0.000 1.136 129 I CB 0.351 38.251 38.000 -0.167 0.000 1.137 129 I HN -0.217 7.875 8.210 -0.196 0.000 0.411 130 L N -1.466 119.736 121.223 -0.035 0.000 2.293 130 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 130 L C -0.543 176.318 176.870 -0.015 0.000 1.029 130 L CA -1.674 53.170 54.840 0.007 0.000 0.897 130 L CB 1.513 43.627 42.059 0.091 0.000 1.497 130 L HN -0.702 7.499 8.230 -0.049 0.000 0.495 131 A N -0.190 122.619 122.820 -0.018 0.000 2.409 131 A HA 0.255 4.555 4.320 -0.034 0.000 0.267 131 A C -0.236 177.322 177.584 -0.044 0.000 1.127 131 A CA 0.093 52.109 52.037 -0.035 0.000 0.795 131 A CB -0.648 18.328 19.000 -0.039 0.000 1.061 131 A HN 0.265 8.408 8.150 -0.011 0.000 0.502 132 T N 0.406 114.935 114.554 -0.041 0.000 0.541 132 T HA -0.311 4.017 4.350 -0.037 0.000 0.774 132 T C -1.613 173.067 174.700 -0.033 0.000 0.992 132 T CA 0.814 62.889 62.100 -0.041 0.000 4.077 132 T CB -0.062 68.776 68.868 -0.049 0.000 2.303 132 T HN 0.095 8.312 8.240 -0.038 0.000 0.398 133 K N -2.704 117.682 120.400 -0.024 0.000 3.202 133 K HA 0.226 4.555 4.320 0.016 0.000 0.206 133 K C -1.045 175.575 176.600 0.034 0.000 1.142 133 K CA -1.221 55.072 56.287 0.009 0.000 0.979 133 K CB -0.360 32.144 32.500 0.007 0.000 0.863 133 K HN -0.010 8.224 8.250 -0.028 0.000 0.479 134 A N 0.677 123.479 122.820 -0.031 0.000 2.311 134 A HA 0.359 4.683 4.320 0.006 0.000 0.334 134 A C -2.089 175.369 177.584 -0.211 0.000 1.139 134 A CA -1.945 50.046 52.037 -0.076 0.000 0.830 134 A CB 2.296 21.218 19.000 -0.131 0.000 1.234 134 A HN -0.196 7.912 8.150 -0.070 0.000 0.483 135 I N 0.896 121.375 120.570 -0.152 0.000 2.291 135 I HA 0.095 4.000 4.170 -0.442 0.000 0.290 135 I C -0.689 175.139 176.117 -0.481 0.000 1.050 135 I CA -0.105 61.077 61.300 -0.198 0.000 1.245 135 I CB -0.471 37.690 38.000 0.268 0.000 1.405 135 I HN 0.469 8.644 8.210 -0.058 0.000 0.478 136 K N 3.083 122.757 120.400 -1.210 0.000 2.619 136 K HA 0.317 4.335 4.320 -0.360 0.086 0.201 136 K C -1.694 174.650 176.600 -0.427 0.000 1.090 136 K CA -0.606 55.250 56.287 -0.719 0.000 1.063 136 K CB 0.705 32.758 32.500 -0.745 0.000 0.810 136 K HN 0.242 6.761 8.250 -2.886 0.000 0.506 137 W N -4.603 116.678 121.300 -0.030 0.000 2.959 137 W HA 0.241 4.885 4.660 -0.026 0.000 0.358 137 W C -2.128 174.365 176.519 -0.043 0.000 1.228 137 W CA -2.094 55.223 57.345 -0.047 0.000 1.183 137 W CB 1.063 30.469 29.460 -0.090 0.000 1.467 137 W HN -0.841 7.645 8.180 0.510 0.000 0.578 138 N N -1.757 117.097 118.700 0.256 0.000 2.261 138 N HA -0.225 4.808 4.740 0.188 -0.180 0.229 138 N C 1.958 177.447 175.510 -0.036 0.000 1.310 138 N CA 1.065 54.189 53.050 0.123 0.000 0.827 138 N CB 0.377 38.954 38.487 0.150 0.000 0.970 138 N HN 0.047 8.581 8.380 0.256 0.000 0.419 139 F N -2.555 117.459 119.950 0.106 0.000 2.079 139 F HA -0.399 4.353 4.527 0.231 -0.087 0.296 139 F C -0.526 175.346 175.800 0.119 0.000 1.084 139 F CA 1.479 59.598 58.000 0.199 0.000 1.236 139 F CB -0.972 38.217 39.000 0.314 0.000 0.984 139 F HN 0.186 8.778 8.300 0.485 0.000 0.488 140 T N -0.847 113.285 114.554 -0.703 0.000 1.910 140 T HA -0.514 3.409 4.350 -0.916 -0.123 0.585 140 T C -0.733 173.812 174.700 -0.259 0.000 0.906 140 T CA 1.741 63.414 62.100 -0.711 0.000 3.110 140 T CB -0.918 67.277 68.868 -1.120 0.000 1.812 140 T HN -0.307 6.900 8.240 -1.707 0.008 0.387 141 S N 2.796 118.278 115.700 -0.365 0.000 2.586 141 S HA 0.489 4.840 4.470 -0.396 -0.118 0.274 141 S C -0.728 173.845 174.600 -0.045 0.000 1.281 141 S CA -0.974 56.934 58.200 -0.486 0.000 1.035 141 S CB 1.677 64.148 63.200 -1.215 0.000 0.962 141 S HN -0.010 8.105 8.310 -0.326 0.000 0.512 142 F N 0.206 120.065 119.950 -0.151 0.000 2.420 142 F HA 0.292 4.914 4.527 -0.051 -0.126 0.342 142 F C -0.584 175.230 175.800 0.024 0.000 1.113 142 F CA -1.161 56.797 58.000 -0.071 0.000 1.059 142 F CB 2.138 41.045 39.000 -0.154 0.000 1.128 142 F HN 0.681 9.047 8.300 0.293 0.110 0.475 143 L N 4.868 126.246 121.223 0.258 0.000 2.363 143 L HA 0.154 4.666 4.340 0.287 0.000 0.286 143 L C -1.999 174.985 176.870 0.190 0.000 1.106 143 L CA -0.157 54.850 54.840 0.278 0.000 0.859 143 L CB 0.369 42.660 42.059 0.387 0.000 1.223 143 L HN 0.828 9.013 8.230 0.138 0.128 0.446 144 I N 7.143 127.823 120.570 0.183 0.000 2.336 144 I HA 0.410 4.806 4.170 0.115 -0.157 0.292 144 I C -0.372 175.846 176.117 0.168 0.000 0.991 144 I CA -3.351 58.030 61.300 0.135 0.000 1.227 144 I CB 0.018 38.060 38.000 0.069 0.000 1.366 144 I HN 0.826 9.163 8.210 0.212 0.000 0.466 145 D N 7.675 128.165 120.400 0.150 0.000 2.440 145 D HA 0.131 4.865 4.640 0.158 0.000 0.269 145 D C 1.298 177.718 176.300 0.200 0.000 1.249 145 D CA -1.551 52.544 54.000 0.158 0.000 1.055 145 D CB 1.563 42.438 40.800 0.124 0.000 1.104 145 D HN 0.016 8.464 8.370 0.129 0.000 0.561 146 R N -3.125 117.482 120.500 0.179 0.000 2.293 146 R HA -0.243 4.390 4.340 0.212 -0.166 0.219 146 R C 0.461 176.897 176.300 0.226 0.000 1.091 146 R CA 3.291 59.504 56.100 0.189 0.000 1.004 146 R CB -0.186 30.192 30.300 0.131 0.000 0.865 146 R HN 0.396 8.753 8.270 0.145 0.000 0.469 147 D N -5.069 115.476 120.400 0.242 0.000 2.423 147 D HA 0.017 4.802 4.640 0.241 0.000 0.208 147 D C -0.206 176.352 176.300 0.430 0.000 1.068 147 D CA -0.296 53.865 54.000 0.269 0.000 0.860 147 D CB 1.426 42.330 40.800 0.173 0.000 0.992 147 D HN -0.083 8.732 8.370 0.210 -0.319 0.504 148 G N -1.395 107.603 108.800 0.329 0.000 2.145 148 G HA2 -0.327 3.577 3.960 -0.093 0.000 0.176 148 G HA3 -0.327 3.569 3.960 -0.108 0.000 0.176 148 G C -1.196 173.734 174.900 0.051 0.000 1.013 148 G CA -0.086 45.042 45.100 0.046 0.000 0.689 148 G HN -0.521 7.973 8.290 0.267 -0.044 0.506 149 V N 2.112 122.104 119.914 0.130 0.000 2.398 149 V HA 0.343 4.604 4.120 0.234 0.000 0.286 149 V C -1.994 174.166 176.094 0.110 0.000 1.026 149 V CA -3.184 59.209 62.300 0.154 0.000 0.868 149 V CB 1.649 33.555 31.823 0.138 0.000 0.982 149 V HN 0.446 9.208 8.190 0.145 -0.485 0.443 150 P HA 0.136 4.811 4.420 0.116 -0.186 0.269 150 P C -1.308 176.013 177.300 0.035 0.000 1.252 150 P CA -0.128 63.025 63.100 0.089 0.000 0.780 150 P CB -0.257 31.517 31.700 0.124 0.000 0.829 151 V N 2.112 122.045 119.914 0.031 0.000 2.992 151 V HA -0.124 3.986 4.120 -0.016 0.000 0.250 151 V C -0.206 175.831 176.094 -0.096 0.000 1.090 151 V CA 1.165 63.458 62.300 -0.012 0.000 1.101 151 V CB 0.845 32.680 31.823 0.020 0.000 0.743 151 V HN 0.920 9.049 8.190 0.067 0.101 0.468 152 E N -3.965 116.149 120.200 -0.142 0.000 2.430 152 E HA 0.231 4.360 4.350 -0.368 0.000 0.279 152 E C -2.116 174.196 176.600 -0.480 0.000 1.003 152 E CA -1.327 54.840 56.400 -0.388 0.000 0.801 152 E CB 4.532 33.827 29.700 -0.676 0.000 1.313 152 E HN -0.789 7.542 8.360 -0.050 0.000 0.459 153 R N 1.703 121.788 120.500 -0.691 0.000 2.467 153 R HA 0.397 4.397 4.340 -0.800 -0.140 0.299 153 R C -1.405 174.496 176.300 -0.666 0.000 1.120 153 R CA -0.827 54.795 56.100 -0.797 0.000 0.940 153 R CB 1.163 30.895 30.300 -0.947 0.000 1.161 153 R HN 0.395 8.263 8.270 -0.671 0.000 0.506 154 F N 7.403 127.098 119.950 -0.424 0.000 2.375 154 F HA 0.216 4.567 4.527 -0.294 0.000 0.362 154 F C -0.863 174.612 175.800 -0.542 0.000 1.129 154 F CA -1.244 56.542 58.000 -0.356 0.000 1.154 154 F CB -0.160 38.705 39.000 -0.226 0.000 1.205 154 F HN 0.782 9.047 8.300 -0.058 0.000 0.513 155 S N 3.735 119.131 115.700 -0.507 0.000 2.634 155 S HA 0.125 3.698 4.470 -1.495 0.000 0.254 155 S C 0.049 174.128 174.600 -0.869 0.000 1.299 155 S CA -1.480 56.105 58.200 -1.025 0.000 0.974 155 S CB -0.022 62.598 63.200 -0.966 0.000 1.001 155 S HN 0.079 8.170 8.310 -0.364 0.000 0.584 156 P HA -0.067 2.938 4.420 -2.358 0.000 0.250 156 P C -0.869 176.305 177.300 -0.210 0.000 1.239 156 P CA 0.385 62.833 63.100 -1.087 0.000 0.756 156 P CB -0.670 30.590 31.700 -0.734 0.000 1.013 157 G N -2.634 106.064 108.800 -0.170 0.000 2.986 157 G HA2 0.004 3.982 3.960 0.030 0.000 0.213 157 G HA3 0.004 3.950 3.960 -0.022 0.000 0.213 157 G C -0.971 173.959 174.900 0.051 0.000 1.156 157 G CA -0.509 44.584 45.100 -0.012 0.000 0.763 157 G HN -0.692 7.253 8.290 -0.305 0.162 0.547 158 A N 0.512 123.378 122.820 0.077 0.000 2.290 158 A HA 0.315 4.697 4.320 0.103 0.000 0.310 158 A C -1.303 176.361 177.584 0.134 0.000 1.202 158 A CA -0.763 51.347 52.037 0.122 0.000 0.837 158 A CB 0.980 20.103 19.000 0.206 0.000 1.139 158 A HN -0.580 7.534 8.150 0.024 0.051 0.509 159 S N 1.346 117.091 115.700 0.074 0.000 2.690 159 S HA 0.198 4.714 4.470 0.076 0.000 0.285 159 S C 1.426 176.017 174.600 -0.014 0.000 1.135 159 S CA -0.949 57.279 58.200 0.047 0.000 1.020 159 S CB 1.631 64.853 63.200 0.036 0.000 1.159 159 S HN -0.384 8.219 8.310 0.063 -0.256 0.534 160 V N 2.509 122.413 119.914 -0.016 0.000 2.231 160 V HA -0.500 3.591 4.120 -0.050 0.000 0.248 160 V C 1.203 177.258 176.094 -0.066 0.000 1.054 160 V CA 4.936 67.215 62.300 -0.036 0.000 1.015 160 V CB -0.066 31.755 31.823 -0.002 0.000 0.638 160 V HN 0.618 8.807 8.190 -0.001 0.000 0.444 161 K N -1.997 118.384 120.400 -0.032 0.000 2.217 161 K HA -0.278 4.214 4.320 -0.033 -0.192 0.202 161 K C 1.160 177.737 176.600 -0.037 0.000 1.051 161 K CA 2.978 59.248 56.287 -0.028 0.000 0.952 161 K CB -1.040 31.458 32.500 -0.003 0.000 0.736 161 K HN 0.072 8.314 8.250 -0.014 0.000 0.453 162 D N -3.395 116.989 120.400 -0.027 0.000 2.182 162 D HA -0.253 4.424 4.640 0.061 0.000 0.201 162 D C 1.093 177.386 176.300 -0.012 0.000 0.986 162 D CA 3.913 57.930 54.000 0.028 0.000 0.847 162 D CB -0.319 40.524 40.800 0.072 0.000 0.942 162 D HN 0.171 8.424 8.370 -0.023 0.103 0.467 163 I N -2.225 118.141 120.570 -0.341 0.000 2.480 163 I HA -0.309 2.935 4.170 -1.542 0.000 0.251 163 I C 1.946 177.840 176.117 -0.371 0.000 1.124 163 I CA 2.463 63.267 61.300 -0.827 0.000 1.444 163 I CB 0.276 37.698 38.000 -0.962 0.000 1.098 163 I HN -0.726 7.207 8.210 -0.270 0.115 0.428 164 E N 0.527 120.572 120.200 -0.258 0.000 2.085 164 E HA -0.435 3.666 4.350 -0.416 0.000 0.194 164 E C 2.215 178.727 176.600 -0.147 0.000 0.994 164 E CA 3.623 59.877 56.400 -0.244 0.000 0.801 164 E CB -0.474 29.153 29.700 -0.122 0.000 0.743 164 E HN -0.042 8.101 8.360 -0.213 0.090 0.453 165 E N -1.911 118.257 120.200 -0.054 0.000 2.209 165 E HA -0.256 4.081 4.350 -0.022 0.000 0.196 165 E C 1.706 178.311 176.600 0.009 0.000 0.993 165 E CA 2.561 58.956 56.400 -0.009 0.000 0.819 165 E CB -0.498 29.218 29.700 0.025 0.000 0.745 165 E HN -0.391 7.932 8.360 -0.043 0.011 0.477 166 K N -4.880 115.552 120.400 0.053 0.000 2.354 166 K HA 0.082 4.431 4.320 0.049 0.000 0.194 166 K C 0.366 176.978 176.600 0.021 0.000 1.045 166 K CA -0.402 55.941 56.287 0.092 0.000 1.026 166 K CB 0.670 33.340 32.500 0.284 0.000 0.866 166 K HN -0.258 7.874 8.250 0.058 0.153 0.530 167 L N 0.055 121.219 121.223 -0.098 0.000 2.200 167 L HA -0.001 4.270 4.340 -0.114 0.000 0.200 167 L C 0.893 177.601 176.870 -0.270 0.000 1.072 167 L CA 1.766 56.470 54.840 -0.227 0.000 0.787 167 L CB 0.835 42.605 42.059 -0.483 0.000 0.957 167 L HN -0.575 7.437 8.230 -0.131 0.140 0.459 168 I N -0.295 120.100 120.570 -0.291 0.000 2.145 168 I HA -0.446 3.534 4.170 -0.316 0.000 0.244 168 I C -1.243 174.816 176.117 -0.097 0.000 1.075 168 I CA 6.319 67.488 61.300 -0.217 0.000 1.332 168 I CB -3.013 34.915 38.000 -0.120 0.000 1.033 168 I HN 0.347 8.391 8.210 -0.276 0.000 0.410 169 P HA -0.206 4.207 4.420 -0.011 0.000 0.216 169 P C 1.288 178.583 177.300 -0.009 0.000 1.150 169 P CA 3.239 66.327 63.100 -0.021 0.000 0.837 169 P CB -0.559 31.134 31.700 -0.011 0.000 0.786 170 L N -4.145 117.069 121.223 -0.015 0.000 2.072 170 L HA -0.248 4.248 4.340 0.033 -0.136 0.205 170 L C 2.169 179.057 176.870 0.030 0.000 1.079 170 L CA 2.340 57.191 54.840 0.020 0.000 0.752 170 L CB -0.471 41.611 42.059 0.038 0.000 0.906 170 L HN -0.626 7.468 8.230 -0.039 0.112 0.436 171 L N -1.780 119.436 121.223 -0.011 0.000 2.012 171 L HA -0.410 3.976 4.340 0.077 0.000 0.210 171 L C 2.596 179.493 176.870 0.046 0.000 1.073 171 L CA 3.200 58.053 54.840 0.021 0.000 0.748 171 L CB -0.957 41.073 42.059 -0.048 0.000 0.891 171 L HN 0.249 8.434 8.230 -0.074 0.000 0.431 172 G N -2.004 106.812 108.800 0.027 0.000 2.587 172 G HA2 -0.259 3.725 3.960 0.040 0.000 0.217 172 G HA3 -0.259 3.715 3.960 0.024 0.000 0.217 172 G C 0.068 174.991 174.900 0.038 0.000 1.240 172 G CA 1.486 46.606 45.100 0.033 0.000 0.794 172 G HN -0.245 8.047 8.290 0.004 0.000 0.580 173 S N -0.472 115.249 115.700 0.035 0.000 2.584 173 S HA 0.136 4.636 4.470 0.050 0.000 0.280 173 S C -0.546 174.079 174.600 0.041 0.000 1.162 173 S CA -0.043 58.181 58.200 0.041 0.000 0.951 173 S CB 2.239 65.459 63.200 0.034 0.000 1.108 173 S HN -0.203 8.123 8.310 0.027 0.000 0.464 174 A N 6.241 129.094 122.820 0.055 0.000 1.901 174 A HA -0.098 4.251 4.320 0.047 0.000 0.210 174 A C 0.418 178.033 177.584 0.051 0.000 1.208 174 A CA 2.097 54.169 52.037 0.057 0.000 0.644 174 A CB 0.300 19.347 19.000 0.079 0.000 0.863 174 A HN 0.576 8.764 8.150 0.063 0.000 0.454 175 R N -3.067 117.466 120.500 0.054 0.000 2.502 175 R HA 0.020 4.384 4.340 0.042 0.000 0.174 175 R C -0.526 175.797 176.300 0.039 0.000 1.201 175 R CA 0.298 56.426 56.100 0.047 0.000 1.151 175 R CB 0.062 30.395 30.300 0.054 0.000 1.202 175 R HN -0.087 8.219 8.270 0.061 0.000 0.509 176 L N 0.000 121.248 121.223 0.041 0.000 2.949 176 L HA 0.000 4.359 4.340 0.031 0.000 0.249 176 L CA 0.000 54.860 54.840 0.034 0.000 0.813 176 L CB 0.000 42.076 42.059 0.028 0.000 0.961 176 L HN 0.000 8.259 8.230 0.048 0.000 0.502