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 1mke_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLPPPEPYVQ TTKSYPSKLA RNESRGSGSG SLFSFLGKKC VTMSSAVVQL DATA SEQUENCE YAADRNCMWS KKCSGVACLV KDNPQRSYFL RIFDIKDGKL LWEQELYNNF DATA SEQUENCE VYNSPRGYFH TFAGDTCQVA LNFANEEEAK KFRKAVTDLL GRRQ 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 D HA 0.000 4.585 4.640 -0.092 0.000 0.175 1 D C 0.000 176.159 176.300 -0.235 0.000 2.045 1 D CA 0.000 53.934 54.000 -0.110 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 2 L N -0.069 120.951 121.223 -0.339 0.000 2.464 2 L HA 0.234 4.007 4.340 -0.946 0.000 0.264 2 L C -1.541 175.046 176.870 -0.471 0.000 1.199 2 L CA -1.024 53.402 54.840 -0.690 0.000 0.818 2 L CB -0.123 41.422 42.059 -0.858 0.000 1.102 2 L HN -0.073 8.006 8.230 -0.252 0.000 0.473 3 P HA 0.398 4.738 4.420 -0.133 0.000 0.276 3 P C -2.568 174.864 177.300 0.221 0.000 1.244 3 P CA -1.987 60.984 63.100 -0.215 0.000 0.801 3 P CB -0.114 31.454 31.700 -0.220 0.000 1.006 4 P HA 0.246 4.762 4.420 0.160 0.000 0.280 4 P C -2.082 175.370 177.300 0.253 0.000 1.244 4 P CA -2.222 60.989 63.100 0.184 0.000 0.784 4 P CB -0.726 31.010 31.700 0.060 0.000 0.913 5 P HA 0.086 4.339 4.420 -0.278 0.000 0.281 5 P C -1.177 176.036 177.300 -0.146 0.000 1.252 5 P CA -0.563 62.273 63.100 -0.440 0.000 0.778 5 P CB 0.899 31.955 31.700 -1.074 0.000 0.895 6 E N 2.195 122.383 120.200 -0.020 0.000 2.214 6 E HA 0.311 4.657 4.350 -0.007 0.000 0.274 6 E C -2.017 174.593 176.600 0.018 0.000 0.977 6 E CA -3.334 53.076 56.400 0.017 0.000 0.827 6 E CB 1.647 31.392 29.700 0.074 0.000 1.130 6 E HN 0.001 8.398 8.360 0.061 0.000 0.394 7 P HA 0.079 4.514 4.420 0.025 0.000 0.281 7 P C -1.815 175.543 177.300 0.097 0.000 1.286 7 P CA -0.086 63.033 63.100 0.031 0.000 0.772 7 P CB 0.173 31.872 31.700 -0.001 0.000 0.862 8 Y N 5.449 125.731 120.300 -0.031 0.000 2.331 8 Y HA 0.156 4.698 4.550 -0.014 0.000 0.338 8 Y C -1.739 174.148 175.900 -0.022 0.000 0.992 8 Y CA -0.680 57.407 58.100 -0.022 0.000 1.121 8 Y CB 1.496 39.938 38.460 -0.030 0.000 1.184 8 Y HN 0.029 8.419 8.280 0.184 0.000 0.469 9 V N 6.775 126.344 119.914 -0.575 0.000 2.769 9 V HA 0.307 4.187 4.120 -0.400 0.000 0.312 9 V C -0.782 174.887 176.094 -0.709 0.000 1.061 9 V CA -1.331 60.668 62.300 -0.500 0.000 0.931 9 V CB 2.613 34.294 31.823 -0.236 0.000 1.010 9 V HN 0.127 8.033 8.190 -0.473 0.000 0.433 10 Q N 4.071 123.587 119.800 -0.472 0.000 2.474 10 Q HA -0.064 4.014 4.340 -0.437 0.000 0.256 10 Q C -0.547 175.317 176.000 -0.227 0.000 1.048 10 Q CA 1.226 56.829 55.803 -0.334 0.000 0.922 10 Q CB 0.625 29.265 28.738 -0.163 0.000 1.288 10 Q HN 0.187 8.260 8.270 -0.329 0.000 0.484 11 T N -0.369 114.089 114.554 -0.160 0.000 3.324 11 T HA 0.068 4.357 4.350 -0.102 0.000 0.127 11 T C -1.216 173.433 174.700 -0.086 0.000 0.836 11 T CA 0.401 62.434 62.100 -0.112 0.000 0.774 11 T CB 0.752 69.555 68.868 -0.108 0.000 1.366 11 T HN 0.170 8.328 8.240 -0.138 0.000 0.277 12 T N 0.284 114.782 114.554 -0.093 0.000 2.982 12 T HA 0.096 4.399 4.350 -0.079 0.000 0.321 12 T C -1.570 173.046 174.700 -0.140 0.000 1.229 12 T CA -0.181 61.864 62.100 -0.093 0.000 1.044 12 T CB 0.330 69.154 68.868 -0.073 0.000 1.184 12 T HN -0.189 7.989 8.240 -0.104 0.000 0.477 13 K N 4.476 124.784 120.400 -0.154 0.000 2.482 13 K HA 0.381 4.510 4.320 -0.319 0.000 0.251 13 K C -1.737 174.681 176.600 -0.304 0.000 0.936 13 K CA -0.183 55.945 56.287 -0.266 0.000 0.791 13 K CB 1.916 34.284 32.500 -0.219 0.000 1.213 13 K HN 0.218 8.398 8.250 -0.116 0.000 0.428 14 S N 1.837 117.263 115.700 -0.457 0.000 2.584 14 S HA 0.126 4.416 4.470 -0.299 0.000 0.280 14 S C -1.923 172.461 174.600 -0.360 0.000 1.162 14 S CA 0.409 58.407 58.200 -0.337 0.000 0.951 14 S CB 1.812 64.933 63.200 -0.131 0.000 1.108 14 S HN 0.120 8.106 8.310 -0.539 0.000 0.464 15 Y N 4.206 124.547 120.300 0.068 0.000 2.409 15 Y HA 0.218 4.800 4.550 0.054 0.000 0.339 15 Y C -1.120 174.798 175.900 0.030 0.000 1.033 15 Y CA -3.375 54.757 58.100 0.053 0.000 1.094 15 Y CB 0.437 38.936 38.460 0.065 0.000 1.210 15 Y HN 0.133 8.412 8.280 -0.001 0.000 0.456 16 P HA -0.031 4.434 4.420 0.075 0.000 0.218 16 P C 1.052 178.396 177.300 0.074 0.000 1.152 16 P CA 0.798 63.948 63.100 0.083 0.000 0.826 16 P CB 0.664 32.388 31.700 0.041 0.000 0.790 17 S N -1.979 113.765 115.700 0.073 0.000 2.428 17 S HA -0.289 4.199 4.470 0.030 0.000 0.230 17 S C 0.705 175.354 174.600 0.082 0.000 1.014 17 S CA 2.356 60.589 58.200 0.054 0.000 0.957 17 S CB -0.369 62.853 63.200 0.037 0.000 0.784 17 S HN 0.108 8.465 8.310 0.078 0.000 0.499 18 K N -0.872 119.611 120.400 0.138 0.000 2.446 18 K HA 0.013 4.384 4.320 0.085 0.000 0.203 18 K C 0.246 176.919 176.600 0.123 0.000 1.027 18 K CA -0.213 56.156 56.287 0.138 0.000 1.166 18 K CB -0.358 32.270 32.500 0.214 0.000 0.869 18 K HN -0.109 8.138 8.250 0.201 0.124 0.504 19 L N -1.905 119.376 121.223 0.098 0.000 2.575 19 L HA 0.106 4.495 4.340 0.082 0.000 0.228 19 L C -0.643 176.265 176.870 0.063 0.000 1.075 19 L CA -0.303 54.584 54.840 0.077 0.000 0.867 19 L CB 1.423 43.522 42.059 0.067 0.000 1.097 19 L HN -0.505 7.586 8.230 0.090 0.194 0.485 20 A N -4.728 118.126 122.820 0.056 0.000 3.153 20 A HA -0.358 3.988 4.320 0.042 0.000 0.265 20 A C -0.656 176.955 177.584 0.046 0.000 1.212 20 A CA 0.873 52.940 52.037 0.051 0.000 1.018 20 A CB -1.612 17.426 19.000 0.064 0.000 1.130 20 A HN -0.653 7.531 8.150 0.056 0.000 0.873 21 R N -1.674 118.851 120.500 0.041 0.000 2.679 21 R HA -0.098 4.263 4.340 0.035 0.000 0.269 21 R C -0.514 175.803 176.300 0.028 0.000 1.076 21 R CA -0.355 55.765 56.100 0.034 0.000 1.160 21 R CB 1.233 31.552 30.300 0.031 0.000 1.054 21 R HN -0.434 7.799 8.270 0.044 0.064 0.507 22 N N 2.527 121.242 118.700 0.025 0.000 2.406 22 N HA -0.178 4.575 4.740 0.022 0.000 0.274 22 N C -0.622 174.897 175.510 0.015 0.000 1.249 22 N CA 0.806 53.868 53.050 0.020 0.000 0.951 22 N CB -0.742 37.756 38.487 0.019 0.000 1.241 22 N HN 0.257 8.652 8.380 0.025 0.000 0.485 23 E N 0.881 121.089 120.200 0.012 0.000 7.825 23 E HA -0.278 4.073 4.350 0.001 0.000 0.465 23 E C -1.356 175.246 176.600 0.004 0.000 0.585 23 E CA 0.523 56.926 56.400 0.005 0.000 1.026 23 E CB -0.408 29.295 29.700 0.005 0.000 0.978 23 E HN -0.155 8.213 8.360 0.014 0.000 0.265 24 S N 2.391 118.088 115.700 -0.005 0.000 2.622 24 S HA -0.281 4.190 4.470 0.002 0.000 0.251 24 S C 0.595 175.196 174.600 0.003 0.000 1.402 24 S CA 1.097 59.293 58.200 -0.006 0.000 0.972 24 S CB 0.478 63.659 63.200 -0.031 0.000 0.913 24 S HN 0.213 8.515 8.310 -0.014 0.000 0.573 25 R N -0.267 120.238 120.500 0.008 0.000 2.958 25 R HA -0.221 4.129 4.340 0.017 0.000 0.277 25 R C -1.681 174.628 176.300 0.015 0.000 0.940 25 R CA 0.277 56.385 56.100 0.013 0.000 0.664 25 R CB -1.121 29.185 30.300 0.010 0.000 1.551 25 R HN 0.327 8.602 8.270 0.008 0.000 0.455 26 G N -0.885 107.926 108.800 0.019 0.000 2.342 26 G HA2 -0.012 3.958 3.960 0.017 0.000 0.297 26 G HA3 -0.012 3.960 3.960 0.019 0.000 0.297 26 G C -2.736 172.177 174.900 0.022 0.000 1.313 26 G CA -0.268 44.843 45.100 0.019 0.000 0.830 26 G HN -0.230 8.073 8.290 0.022 0.000 0.506 27 S N -0.715 114.997 115.700 0.020 0.000 2.392 27 S HA 0.105 4.590 4.470 0.025 0.000 0.246 27 S C -1.605 173.007 174.600 0.020 0.000 0.999 27 S CA 0.544 58.757 58.200 0.021 0.000 1.059 27 S CB 0.235 63.444 63.200 0.014 0.000 1.194 27 S HN 0.062 8.383 8.310 0.019 0.000 0.421 28 G N 4.478 113.293 108.800 0.025 0.000 1.932 28 G HA2 0.007 3.981 3.960 0.022 0.000 0.260 28 G HA3 0.007 3.980 3.960 0.021 0.000 0.260 28 G C -2.414 172.504 174.900 0.029 0.000 1.708 28 G CA 0.815 45.929 45.100 0.024 0.000 0.912 28 G HN 0.024 8.332 8.290 0.030 0.000 0.710 29 S N -0.137 115.582 115.700 0.032 0.000 2.664 29 S HA 0.065 4.554 4.470 0.033 0.000 0.271 29 S C -1.077 173.547 174.600 0.041 0.000 0.950 29 S CA 0.700 58.922 58.200 0.037 0.000 1.008 29 S CB 1.641 64.868 63.200 0.044 0.000 1.279 29 S HN -0.183 8.145 8.310 0.029 0.000 0.462 30 G N 0.247 109.074 108.800 0.045 0.000 5.302 30 G HA2 0.202 4.193 3.960 0.051 0.000 0.223 30 G HA3 0.202 4.185 3.960 0.038 0.000 0.223 30 G C -0.896 174.039 174.900 0.058 0.000 0.832 30 G CA 0.528 45.657 45.100 0.047 0.000 0.714 30 G HN 0.078 8.396 8.290 0.047 0.000 0.444 31 S N 0.787 116.530 115.700 0.073 0.000 2.572 31 S HA -0.084 4.441 4.470 0.092 0.000 0.267 31 S C 0.551 175.216 174.600 0.109 0.000 1.361 31 S CA 1.007 59.264 58.200 0.095 0.000 1.009 31 S CB 0.821 64.083 63.200 0.103 0.000 0.888 31 S HN -0.069 8.283 8.310 0.070 0.000 0.553 32 L N 1.600 122.902 121.223 0.131 0.000 2.544 32 L HA 0.102 4.508 4.340 0.110 0.000 0.256 32 L C 1.124 178.149 176.870 0.258 0.000 1.097 32 L CA -0.513 54.407 54.840 0.133 0.000 0.812 32 L CB 0.549 42.635 42.059 0.046 0.000 1.440 32 L HN -0.054 8.269 8.230 0.156 0.000 0.496 33 F N -0.940 119.034 119.950 0.040 0.000 2.034 33 F HA -0.267 4.252 4.527 -0.013 0.000 0.298 33 F C 0.484 176.246 175.800 -0.064 0.000 1.193 33 F CA 1.789 59.787 58.000 -0.002 0.000 1.208 33 F CB -0.350 38.656 39.000 0.008 0.000 0.945 33 F HN -0.015 8.396 8.300 0.184 0.000 0.521 34 S N -5.615 110.197 115.700 0.186 0.000 2.640 34 S HA -0.037 4.158 4.470 -0.458 0.000 0.276 34 S C -1.633 172.971 174.600 0.007 0.000 1.170 34 S CA -0.383 57.675 58.200 -0.237 0.000 1.046 34 S CB 0.562 63.542 63.200 -0.368 0.000 1.229 34 S HN -0.685 7.827 8.310 0.336 0.000 0.464 35 F N -0.899 119.075 119.950 0.040 0.000 1.746 35 F HA 0.231 4.779 4.527 0.035 0.000 0.248 35 F C -1.647 174.159 175.800 0.009 0.000 1.206 35 F CA 0.316 58.332 58.000 0.026 0.000 1.313 35 F CB 0.572 39.583 39.000 0.019 0.000 1.848 35 F HN 0.111 7.833 8.300 -0.964 0.000 0.333 36 L N -2.647 118.626 121.223 0.084 0.000 2.680 36 L HA 0.520 4.852 4.340 -0.012 0.000 0.260 36 L C -0.994 175.862 176.870 -0.024 0.000 0.975 36 L CA -0.333 54.540 54.840 0.056 0.000 0.920 36 L CB 2.238 44.384 42.059 0.145 0.000 1.234 36 L HN -0.716 7.469 8.230 -0.074 0.000 0.429 37 G N 2.055 110.786 108.800 -0.115 0.000 2.802 37 G HA2 0.171 4.102 3.960 -0.048 0.000 0.273 37 G HA3 0.171 4.049 3.960 -0.137 0.000 0.273 37 G C -2.201 172.626 174.900 -0.122 0.000 3.313 37 G CA -0.274 44.762 45.100 -0.106 0.000 0.606 37 G HN 0.210 8.424 8.290 -0.127 0.000 0.377 38 K N 1.895 122.242 120.400 -0.088 0.000 2.588 38 K HA 0.389 4.648 4.320 -0.102 0.000 0.250 38 K C -1.949 174.611 176.600 -0.066 0.000 0.972 38 K CA -0.465 55.764 56.287 -0.096 0.000 0.821 38 K CB 2.029 34.453 32.500 -0.126 0.000 1.249 38 K HN -0.067 8.145 8.250 -0.064 0.000 0.442 39 K N 3.762 124.131 120.400 -0.051 0.000 2.832 39 K HA 0.313 4.610 4.320 -0.039 0.000 0.243 39 K C -1.890 174.700 176.600 -0.016 0.000 1.117 39 K CA 0.002 56.270 56.287 -0.033 0.000 1.068 39 K CB 1.010 33.497 32.500 -0.021 0.000 1.286 39 K HN 0.354 8.574 8.250 -0.050 0.000 0.553 40 C N 0.706 119.993 119.300 -0.022 0.000 2.411 40 C HA 0.687 5.300 4.460 0.035 -0.133 0.330 40 C C -0.623 174.364 174.990 -0.004 0.000 1.224 40 C CA -2.469 56.554 59.018 0.009 0.000 1.770 40 C CB 2.305 30.056 27.740 0.018 0.000 2.297 40 C HN 0.012 8.217 8.230 -0.042 0.000 0.507 41 V N 3.510 123.430 119.914 0.011 0.000 2.667 41 V HA 0.299 4.407 4.120 -0.020 0.000 0.308 41 V C -0.677 175.409 176.094 -0.013 0.000 1.048 41 V CA -1.374 60.921 62.300 -0.007 0.000 0.928 41 V CB 2.400 34.219 31.823 -0.006 0.000 1.004 41 V HN 1.094 9.194 8.190 0.033 0.109 0.444 42 T N 6.963 121.500 114.554 -0.029 0.000 2.922 42 T HA 0.106 4.548 4.350 -0.029 -0.109 0.285 42 T C -0.673 173.997 174.700 -0.049 0.000 1.005 42 T CA 0.751 62.830 62.100 -0.035 0.000 1.061 42 T CB 1.244 70.090 68.868 -0.037 0.000 1.007 42 T HN 0.290 8.510 8.240 -0.032 0.000 0.502 43 M N 5.022 124.579 119.600 -0.071 0.000 2.961 43 M HA 0.150 4.580 4.480 -0.084 0.000 0.224 43 M C -0.425 175.821 176.300 -0.091 0.000 1.418 43 M CA 0.973 56.213 55.300 -0.100 0.000 1.341 43 M CB 1.517 34.018 32.600 -0.165 0.000 1.087 43 M HN 0.653 8.901 8.290 -0.070 0.000 0.554 44 S N -2.762 112.868 115.700 -0.116 0.000 2.661 44 S HA 0.244 4.687 4.470 -0.045 0.000 0.285 44 S C -2.336 172.256 174.600 -0.013 0.000 1.138 44 S CA -1.186 56.962 58.200 -0.088 0.000 0.855 44 S CB 1.604 64.708 63.200 -0.160 0.000 1.136 44 S HN -0.247 7.970 8.310 -0.154 0.000 0.484 45 S N 0.620 116.361 115.700 0.069 0.000 2.594 45 S HA 0.613 5.364 4.470 0.245 -0.134 0.296 45 S C -1.994 172.741 174.600 0.226 0.000 1.124 45 S CA -1.076 57.241 58.200 0.194 0.000 1.011 45 S CB 2.761 66.098 63.200 0.227 0.000 1.016 45 S HN 0.149 8.490 8.310 0.052 0.000 0.485 46 A N 3.893 126.920 122.820 0.346 0.000 2.459 46 A HA 0.369 5.048 4.320 0.225 -0.224 0.296 46 A C -1.830 175.880 177.584 0.211 0.000 1.039 46 A CA -0.668 51.577 52.037 0.347 0.000 0.698 46 A CB 3.487 22.851 19.000 0.607 0.000 1.261 46 A HN 1.268 9.538 8.150 0.399 0.119 0.405 47 V N 5.551 125.527 119.914 0.103 0.000 2.508 47 V HA 0.338 4.552 4.120 -0.086 -0.146 0.281 47 V C -0.723 175.357 176.094 -0.024 0.000 1.041 47 V CA 0.326 62.623 62.300 -0.006 0.000 1.016 47 V CB 0.010 31.829 31.823 -0.007 0.000 0.984 47 V HN 0.059 8.420 8.190 0.109 -0.105 0.478 48 V N 1.876 121.700 119.914 -0.149 0.000 3.181 48 V HA 0.843 4.945 4.120 -0.186 -0.093 0.308 48 V C -2.414 173.522 176.094 -0.263 0.000 1.214 48 V CA -3.179 58.956 62.300 -0.274 0.000 1.053 48 V CB 3.997 35.456 31.823 -0.607 0.000 1.069 48 V HN 0.085 8.164 8.190 -0.185 0.000 0.441 49 Q N -0.307 119.341 119.800 -0.254 0.000 2.333 49 Q HA 0.297 4.515 4.340 -0.204 0.000 0.265 49 Q C -1.454 174.405 176.000 -0.236 0.000 0.989 49 Q CA -1.786 53.915 55.803 -0.170 0.000 0.842 49 Q CB 2.404 31.183 28.738 0.068 0.000 1.262 49 Q HN 0.789 8.756 8.270 -0.291 0.129 0.451 50 L N 5.951 126.963 121.223 -0.352 0.000 2.313 50 L HA 0.199 4.390 4.340 -0.472 -0.134 0.282 50 L C -1.753 174.922 176.870 -0.326 0.000 1.092 50 L CA -0.143 54.451 54.840 -0.410 0.000 0.831 50 L CB 0.388 42.132 42.059 -0.525 0.000 1.159 50 L HN -0.085 7.945 8.230 -0.333 0.000 0.442 51 Y N 5.208 125.386 120.300 -0.202 0.000 2.536 51 Y HA 0.248 4.892 4.550 0.021 -0.081 0.347 51 Y C -1.923 174.053 175.900 0.127 0.000 1.000 51 Y CA -1.673 56.431 58.100 0.007 0.000 1.051 51 Y CB 5.166 43.670 38.460 0.073 0.000 1.259 51 Y HN 1.281 9.409 8.280 -0.064 0.113 0.468 52 A N 0.229 123.262 122.820 0.355 0.000 2.343 52 A HA 0.567 5.158 4.320 0.268 -0.111 0.308 52 A C -1.823 175.909 177.584 0.246 0.000 1.092 52 A CA -2.109 50.085 52.037 0.263 0.000 0.751 52 A CB 2.749 21.824 19.000 0.124 0.000 1.203 52 A HN 0.599 8.896 8.150 0.343 0.058 0.452 53 A N 3.648 126.528 122.820 0.101 0.000 2.898 53 A HA -0.167 3.804 4.320 -0.582 0.000 0.288 53 A C -1.035 176.435 177.584 -0.190 0.000 1.771 53 A CA 0.094 51.922 52.037 -0.348 0.000 1.383 53 A CB -1.370 17.249 19.000 -0.635 0.000 1.028 53 A HN 0.167 8.410 8.150 0.155 0.000 0.595 54 D N 2.773 123.110 120.400 -0.105 0.000 2.363 54 D HA -0.026 4.594 4.640 -0.032 0.000 0.240 54 D C 0.935 177.171 176.300 -0.106 0.000 1.236 54 D CA -0.145 53.819 54.000 -0.060 0.000 0.927 54 D CB 1.825 42.620 40.800 -0.009 0.000 1.150 54 D HN 0.005 8.268 8.370 -0.049 0.077 0.458 55 R N 0.484 120.945 120.500 -0.066 0.000 3.016 55 R HA -0.399 3.894 4.340 -0.079 0.000 0.285 55 R C -0.098 176.152 176.300 -0.082 0.000 1.041 55 R CA 2.305 58.364 56.100 -0.069 0.000 1.196 55 R CB 0.219 30.494 30.300 -0.041 0.000 1.160 55 R HN 0.151 8.397 8.270 -0.040 0.000 0.530 56 N N -2.452 116.204 118.700 -0.073 0.000 2.681 56 N HA -0.297 4.406 4.740 -0.063 0.000 0.250 56 N C -1.320 174.127 175.510 -0.105 0.000 1.133 56 N CA 0.918 53.926 53.050 -0.071 0.000 0.732 56 N CB -1.218 37.239 38.487 -0.050 0.000 1.107 56 N HN 0.347 8.689 8.380 -0.063 0.000 0.559 57 C N -5.969 113.239 119.300 -0.153 0.000 2.477 57 C HA -0.449 3.817 4.460 -0.323 0.000 0.246 57 C C -0.640 174.197 174.990 -0.254 0.000 1.104 57 C CA 1.163 60.035 59.018 -0.243 0.000 2.768 57 C CB -2.305 25.317 27.740 -0.196 0.000 1.654 57 C HN -0.000 8.101 8.230 -0.147 0.041 0.366 58 M N -0.627 118.795 119.600 -0.296 0.000 2.356 58 M HA 0.102 4.467 4.480 -0.191 0.000 0.215 58 M C -1.396 174.838 176.300 -0.111 0.000 0.978 58 M CA -0.200 54.991 55.300 -0.182 0.000 0.972 58 M CB 2.430 34.995 32.600 -0.058 0.000 2.529 58 M HN -0.321 7.776 8.290 -0.323 0.000 0.447 59 W N 4.659 125.977 121.300 0.029 0.000 2.274 59 W HA -0.172 4.632 4.660 0.130 -0.066 0.345 59 W C -0.433 176.239 176.519 0.256 0.000 1.265 59 W CA 0.239 57.660 57.345 0.127 0.000 1.293 59 W CB 0.338 29.820 29.460 0.037 0.000 1.175 59 W HN 0.183 8.232 8.180 -0.218 0.000 0.577 60 S N 1.741 117.775 115.700 0.557 0.000 2.776 60 S HA 0.210 4.897 4.470 0.361 0.000 0.284 60 S C -0.491 174.136 174.600 0.046 0.000 1.160 60 S CA -1.768 56.621 58.200 0.315 0.000 1.051 60 S CB 1.375 64.657 63.200 0.138 0.000 1.037 60 S HN 0.266 8.909 8.310 0.565 0.006 0.485 61 K N 8.847 128.966 120.400 -0.467 0.000 2.485 61 K HA -0.114 3.558 4.320 -1.453 -0.223 0.277 61 K C -0.766 175.601 176.600 -0.388 0.000 0.990 61 K CA 1.123 56.779 56.287 -1.051 0.000 0.994 61 K CB 0.068 31.820 32.500 -1.247 0.000 0.906 61 K HN 0.517 8.641 8.250 -0.211 0.000 0.488 62 K N 4.975 125.183 120.400 -0.321 0.000 2.344 62 K HA 0.108 4.367 4.320 -0.102 0.000 0.200 62 K C -0.671 175.858 176.600 -0.118 0.000 1.132 62 K CA 0.360 56.562 56.287 -0.141 0.000 0.935 62 K CB 2.388 34.852 32.500 -0.060 0.000 1.089 62 K HN 0.722 8.730 8.250 -0.404 0.000 0.496 63 C N -1.026 118.177 119.300 -0.161 0.000 3.234 63 C HA 0.146 4.543 4.460 -0.104 0.000 0.439 63 C C -1.590 173.315 174.990 -0.141 0.000 0.946 63 C CA -0.643 58.311 59.018 -0.108 0.000 1.193 63 C CB 2.639 30.362 27.740 -0.028 0.000 1.579 63 C HN -0.451 7.637 8.230 -0.237 0.000 0.614 64 S N 4.563 120.186 115.700 -0.128 0.000 2.704 64 S HA 0.504 4.868 4.470 -0.176 0.000 0.305 64 S C -0.910 173.627 174.600 -0.106 0.000 1.107 64 S CA -0.963 57.155 58.200 -0.136 0.000 0.993 64 S CB 1.960 65.090 63.200 -0.116 0.000 1.110 64 S HN 0.032 8.279 8.310 -0.105 0.000 0.534 65 G N -1.421 107.297 108.800 -0.137 0.000 2.367 65 G HA2 0.104 4.009 3.960 -0.092 0.000 0.272 65 G HA3 0.104 4.158 3.960 -0.139 -0.177 0.272 65 G C -2.968 171.780 174.900 -0.253 0.000 1.271 65 G CA 0.404 45.415 45.100 -0.148 0.000 0.893 65 G HN -0.317 7.878 8.290 -0.159 0.000 0.485 66 V N 0.967 120.638 119.914 -0.405 0.000 2.461 66 V HA 0.083 4.025 4.120 -0.298 0.000 0.275 66 V C -2.092 173.107 176.094 -1.491 0.000 1.047 66 V CA -1.552 60.386 62.300 -0.602 0.000 0.955 66 V CB -0.488 31.213 31.823 -0.204 0.000 0.988 66 V HN -0.196 7.795 8.190 -0.330 0.000 0.471 67 A N 7.505 129.937 122.820 -0.647 0.000 2.342 67 A HA 0.695 4.741 4.320 -0.650 -0.115 0.323 67 A C -1.633 176.090 177.584 0.232 0.000 1.125 67 A CA -1.938 49.911 52.037 -0.313 0.000 0.785 67 A CB 3.310 22.292 19.000 -0.030 0.000 1.221 67 A HN 0.420 8.302 8.150 -0.253 0.116 0.463 68 C N 0.332 119.937 119.300 0.508 0.000 2.797 68 C HA 0.842 5.597 4.460 0.304 -0.113 0.306 68 C C -1.890 173.252 174.990 0.253 0.000 1.207 68 C CA -2.532 56.728 59.018 0.404 0.000 1.507 68 C CB 3.891 31.890 27.740 0.431 0.000 2.028 68 C HN 0.151 8.763 8.230 0.637 0.000 0.475 69 L N 3.008 124.261 121.223 0.051 0.000 2.257 69 L HA 0.310 4.681 4.340 0.052 0.000 0.290 69 L C -1.687 175.156 176.870 -0.046 0.000 1.044 69 L CA -0.707 54.111 54.840 -0.037 0.000 0.810 69 L CB 1.499 43.415 42.059 -0.238 0.000 1.193 69 L HN -0.048 8.153 8.230 -0.049 0.000 0.425 70 V N 6.864 126.783 119.914 0.007 0.000 2.617 70 V HA 0.356 4.585 4.120 -0.006 -0.113 0.298 70 V C -1.301 174.819 176.094 0.043 0.000 1.048 70 V CA -1.349 60.965 62.300 0.024 0.000 0.964 70 V CB 1.149 33.007 31.823 0.058 0.000 1.004 70 V HN 0.258 8.475 8.190 0.044 0.000 0.466 71 K N 3.376 123.811 120.400 0.059 0.000 2.443 71 K HA 0.498 5.128 4.320 0.332 -0.110 0.252 71 K C -1.895 174.797 176.600 0.154 0.000 0.933 71 K CA -1.719 54.670 56.287 0.170 0.000 0.792 71 K CB 3.739 36.262 32.500 0.038 0.000 1.185 71 K HN 1.356 9.497 8.250 0.031 0.127 0.425 72 D N 6.254 126.753 120.400 0.164 0.000 2.347 72 D HA 0.326 5.014 4.640 0.080 0.000 0.235 72 D C -0.194 176.134 176.300 0.048 0.000 1.149 72 D CA -0.214 53.838 54.000 0.087 0.000 0.850 72 D CB 1.765 42.618 40.800 0.089 0.000 1.061 72 D HN 0.930 9.275 8.370 0.175 0.130 0.487 73 N N 5.355 124.080 118.700 0.042 0.000 2.173 73 N HA 0.043 4.810 4.740 0.045 0.000 0.184 73 N C -0.728 174.787 175.510 0.008 0.000 1.025 73 N CA 3.840 56.907 53.050 0.029 0.000 0.852 73 N CB -0.938 37.563 38.487 0.023 0.000 0.998 73 N HN 0.281 8.684 8.380 0.038 0.000 0.427 74 P HA -0.018 4.401 4.420 -0.001 0.000 0.217 74 P C -0.048 177.248 177.300 -0.007 0.000 1.154 74 P CA 1.584 64.683 63.100 -0.001 0.000 0.841 74 P CB -0.099 31.601 31.700 -0.001 0.000 0.788 75 Q N -3.017 116.780 119.800 -0.005 0.000 2.245 75 Q HA -0.127 4.208 4.340 -0.008 0.000 0.201 75 Q C -0.133 175.837 176.000 -0.050 0.000 0.955 75 Q CA 0.156 55.954 55.803 -0.008 0.000 0.870 75 Q CB 0.471 29.229 28.738 0.032 0.000 0.945 75 Q HN 0.166 8.440 8.270 0.006 0.000 0.461 76 R N -4.445 116.009 120.500 -0.076 0.000 3.184 76 R HA -0.391 3.975 4.340 -0.134 -0.106 0.257 76 R C -1.704 174.396 176.300 -0.333 0.000 0.999 76 R CA 0.479 56.484 56.100 -0.157 0.000 0.670 76 R CB -2.803 27.430 30.300 -0.111 0.000 1.197 76 R HN -0.225 7.807 8.270 -0.043 0.212 0.419 77 S N -3.942 111.502 115.700 -0.427 0.000 2.588 77 S HA 0.273 4.175 4.470 -0.948 0.000 0.269 77 S C -2.585 171.592 174.600 -0.705 0.000 1.157 77 S CA -0.896 56.870 58.200 -0.725 0.000 0.824 77 S CB 2.578 65.434 63.200 -0.573 0.000 1.126 77 S HN -0.457 7.701 8.310 -0.254 0.000 0.464 78 Y N -1.445 118.436 120.300 -0.699 0.000 2.425 78 Y HA 0.481 4.919 4.550 -0.376 -0.113 0.344 78 Y C -1.171 174.160 175.900 -0.948 0.000 0.969 78 Y CA -2.143 55.586 58.100 -0.619 0.000 1.052 78 Y CB 2.253 40.424 38.460 -0.481 0.000 1.215 78 Y HN 0.191 7.879 8.280 -0.987 0.000 0.451 79 F N -1.039 118.840 119.950 -0.119 0.000 2.556 79 F HA 0.294 4.733 4.527 -0.298 -0.090 0.314 79 F C -1.703 173.996 175.800 -0.168 0.000 1.106 79 F CA -1.191 56.681 58.000 -0.213 0.000 0.911 79 F CB 4.316 43.194 39.000 -0.203 0.000 1.190 79 F HN 0.349 8.688 8.300 0.065 0.000 0.448 80 L N 2.170 123.364 121.223 -0.049 0.000 2.305 80 L HA 0.426 4.831 4.340 0.108 0.000 0.284 80 L C -1.762 175.037 176.870 -0.118 0.000 1.013 80 L CA -0.501 54.346 54.840 0.012 0.000 0.819 80 L CB 2.621 44.752 42.059 0.120 0.000 1.227 80 L HN 0.456 8.598 8.230 -0.146 0.000 0.417 81 R N 2.805 123.371 120.500 0.109 0.000 2.771 81 R HA 0.664 5.038 4.340 -0.137 -0.117 0.274 81 R C -1.874 174.677 176.300 0.418 0.000 0.987 81 R CA -1.793 54.380 56.100 0.122 0.000 0.908 81 R CB 4.319 34.663 30.300 0.072 0.000 1.213 81 R HN -0.263 8.144 8.270 0.228 0.000 0.468 82 I N -0.735 120.088 120.570 0.421 0.000 2.569 82 I HA 0.430 4.674 4.170 -0.059 -0.109 0.296 82 I C -1.637 174.661 176.117 0.303 0.000 1.028 82 I CA -1.238 60.198 61.300 0.227 0.000 1.082 82 I CB 4.100 42.222 38.000 0.203 0.000 1.264 82 I HN 0.824 9.138 8.210 0.350 0.106 0.429 83 F N 2.990 122.997 119.950 0.095 0.000 2.532 83 F HA 0.905 5.684 4.527 0.054 -0.219 0.321 83 F C -1.064 174.765 175.800 0.048 0.000 1.089 83 F CA -3.877 54.159 58.000 0.059 0.000 0.926 83 F CB 2.014 41.040 39.000 0.043 0.000 1.168 83 F HN 0.937 8.389 8.300 -1.233 0.108 0.459 84 D N 0.027 120.521 120.400 0.156 0.000 2.360 84 D HA 0.128 4.783 4.640 0.025 0.000 0.242 84 D C 0.335 176.691 176.300 0.094 0.000 1.184 84 D CA -0.259 53.787 54.000 0.076 0.000 0.930 84 D CB 2.862 43.700 40.800 0.064 0.000 1.161 84 D HN 0.482 8.915 8.370 0.178 0.044 0.447 85 I N 0.992 121.593 120.570 0.052 0.000 3.941 85 I HA 0.070 4.293 4.170 0.089 0.000 0.321 85 I C 0.097 176.242 176.117 0.046 0.000 1.284 85 I CA 0.284 61.618 61.300 0.057 0.000 1.226 85 I CB 0.946 38.967 38.000 0.034 0.000 1.045 85 I HN 0.283 8.509 8.210 0.027 0.000 0.420 86 K N 0.099 120.522 120.400 0.038 0.000 2.344 86 K HA -0.051 4.287 4.320 0.029 0.000 0.200 86 K C 0.268 176.888 176.600 0.033 0.000 1.132 86 K CA 2.418 58.723 56.287 0.030 0.000 0.935 86 K CB 0.763 33.275 32.500 0.020 0.000 1.089 86 K HN -0.292 8.291 8.250 0.037 -0.311 0.496 87 D N -2.794 117.629 120.400 0.038 0.000 2.354 87 D HA 0.070 4.728 4.640 0.030 0.000 0.209 87 D C -0.034 176.296 176.300 0.049 0.000 1.015 87 D CA -0.303 53.720 54.000 0.038 0.000 0.867 87 D CB 0.081 40.903 40.800 0.036 0.000 0.933 87 D HN -0.188 8.546 8.370 0.040 -0.340 0.520 88 G N -0.774 108.067 108.800 0.069 0.000 2.422 88 G HA2 -0.263 4.015 3.960 0.133 0.000 0.301 88 G HA3 -0.263 3.737 3.960 0.067 0.000 0.301 88 G C -1.077 173.873 174.900 0.082 0.000 0.981 88 G CA 0.703 45.856 45.100 0.089 0.000 0.994 88 G HN -0.250 8.044 8.290 0.071 0.038 0.514 89 K N -2.983 117.474 120.400 0.096 0.000 2.409 89 K HA 0.159 4.516 4.320 0.060 0.000 0.252 89 K C -1.354 175.318 176.600 0.120 0.000 1.036 89 K CA -1.894 54.441 56.287 0.079 0.000 0.871 89 K CB 3.283 35.811 32.500 0.047 0.000 1.374 89 K HN -0.469 7.841 8.250 0.101 0.001 0.459 90 L N 1.675 122.953 121.223 0.092 0.000 2.462 90 L HA 0.083 4.757 4.340 0.186 -0.223 0.272 90 L C 0.754 177.688 176.870 0.106 0.000 1.166 90 L CA 1.336 56.244 54.840 0.112 0.000 0.880 90 L CB 0.351 42.438 42.059 0.048 0.000 1.142 90 L HN 0.368 8.630 8.230 0.053 0.000 0.473 91 L N 6.157 127.469 121.223 0.148 0.000 2.672 91 L HA 0.207 4.611 4.340 0.107 0.000 0.236 91 L C -0.666 176.349 176.870 0.243 0.000 1.092 91 L CA 0.434 55.360 54.840 0.143 0.000 0.887 91 L CB 1.659 43.778 42.059 0.101 0.000 1.168 91 L HN 0.743 8.976 8.230 0.190 0.112 0.502 92 W N -1.105 120.210 121.300 0.025 0.000 3.419 92 W HA 0.111 4.795 4.660 0.040 0.000 0.298 92 W C -2.705 173.837 176.519 0.038 0.000 1.260 92 W CA 0.232 57.595 57.345 0.029 0.000 1.199 92 W CB 3.410 32.877 29.460 0.012 0.000 1.349 92 W HN -0.752 7.583 8.180 0.259 0.000 0.557 93 E N 4.875 124.534 120.200 -0.902 0.000 2.321 93 E HA 0.412 4.401 4.350 -0.860 -0.155 0.281 93 E C -2.527 173.422 176.600 -1.085 0.000 0.910 93 E CA -0.848 55.025 56.400 -0.878 0.000 0.770 93 E CB 3.553 33.025 29.700 -0.379 0.000 1.225 93 E HN -0.059 7.686 8.360 -1.025 0.000 0.417 94 Q N 3.491 122.682 119.800 -1.015 0.000 2.356 94 Q HA 0.360 4.485 4.340 -0.357 0.000 0.270 94 Q C -1.560 174.297 176.000 -0.239 0.000 1.058 94 Q CA -1.705 53.757 55.803 -0.569 0.000 0.802 94 Q CB 4.277 32.634 28.738 -0.634 0.000 1.303 94 Q HN 1.070 8.674 8.270 -0.916 0.117 0.444 95 E N 6.735 126.890 120.200 -0.075 0.000 2.079 95 E HA 0.219 4.597 4.350 0.045 0.000 0.252 95 E C -0.751 175.708 176.600 -0.234 0.000 0.992 95 E CA -1.528 54.785 56.400 -0.145 0.000 0.829 95 E CB 0.186 29.699 29.700 -0.312 0.000 1.158 95 E HN 0.460 8.846 8.360 0.043 0.000 0.435 96 L N 2.924 123.856 121.223 -0.486 0.000 2.581 96 L HA -0.312 3.483 4.340 -0.909 0.000 0.299 96 L C -1.386 175.362 176.870 -0.204 0.000 1.261 96 L CA 1.214 55.615 54.840 -0.731 0.000 0.866 96 L CB -0.196 41.170 42.059 -1.154 0.000 1.113 96 L HN -0.118 7.789 8.230 -0.538 0.000 0.514 97 Y N -2.797 117.659 120.300 0.260 0.000 2.598 97 Y HA 0.227 5.120 4.550 0.572 0.000 0.340 97 Y C -1.097 174.937 175.900 0.224 0.000 1.038 97 Y CA -3.026 55.300 58.100 0.376 0.000 1.100 97 Y CB 1.184 39.820 38.460 0.293 0.000 1.281 97 Y HN -0.302 7.281 8.280 -1.162 0.000 0.488 98 N N 1.696 120.591 118.700 0.325 0.000 2.226 98 N HA -0.352 4.464 4.740 0.126 0.000 0.232 98 N C -0.437 175.243 175.510 0.283 0.000 1.255 98 N CA 1.374 54.548 53.050 0.208 0.000 0.855 98 N CB 0.306 38.878 38.487 0.142 0.000 1.095 98 N HN 0.471 9.036 8.380 0.307 0.000 0.444 99 N N -2.176 116.648 118.700 0.206 0.000 2.669 99 N HA -0.418 4.421 4.740 0.166 0.000 0.266 99 N C -1.711 173.977 175.510 0.297 0.000 1.024 99 N CA 0.949 54.124 53.050 0.208 0.000 0.766 99 N CB -1.146 37.442 38.487 0.168 0.000 0.898 99 N HN 0.305 8.773 8.380 0.147 0.000 0.548 100 F N -0.480 119.537 119.950 0.112 0.000 2.396 100 F HA 0.031 4.630 4.527 0.119 0.000 0.343 100 F C -1.432 174.432 175.800 0.107 0.000 1.104 100 F CA 0.169 58.210 58.000 0.067 0.000 1.161 100 F CB 1.332 40.297 39.000 -0.060 0.000 1.146 100 F HN -0.255 8.259 8.300 0.357 0.000 0.522 101 V N 5.513 125.095 119.914 -0.553 0.000 3.001 101 V HA 0.216 4.190 4.120 -0.242 0.000 0.314 101 V C -2.076 173.699 176.094 -0.532 0.000 1.099 101 V CA -2.082 59.990 62.300 -0.379 0.000 0.989 101 V CB 3.311 35.074 31.823 -0.100 0.000 1.040 101 V HN -0.069 7.789 8.190 -0.553 0.000 0.434 102 Y N 4.364 124.427 120.300 -0.396 0.000 2.326 102 Y HA 0.127 4.494 4.550 -0.304 0.000 0.331 102 Y C -1.366 174.430 175.900 -0.174 0.000 0.962 102 Y CA -1.121 56.815 58.100 -0.273 0.000 1.167 102 Y CB 1.100 39.464 38.460 -0.161 0.000 1.148 102 Y HN 0.203 8.465 8.280 -0.030 0.000 0.463 103 N N 5.975 124.532 118.700 -0.239 0.000 2.518 103 N HA 0.244 4.910 4.740 -0.123 0.000 0.283 103 N C -1.367 173.949 175.510 -0.323 0.000 1.119 103 N CA -0.088 52.850 53.050 -0.187 0.000 0.983 103 N CB 1.686 40.133 38.487 -0.068 0.000 1.139 103 N HN 0.100 8.345 8.380 -0.226 0.000 0.465 104 S N 1.347 116.924 115.700 -0.205 0.000 2.708 104 S HA 0.364 4.992 4.470 0.011 -0.151 0.141 104 S C -1.778 172.823 174.600 0.002 0.000 1.349 104 S CA -2.391 55.732 58.200 -0.128 0.000 1.206 104 S CB 0.148 63.106 63.200 -0.403 0.000 1.603 104 S HN 0.236 8.472 8.310 -0.122 0.000 0.415 105 P HA 0.070 4.501 4.420 0.018 0.000 0.237 105 P C -0.003 177.315 177.300 0.029 0.000 1.178 105 P CA 0.765 63.880 63.100 0.025 0.000 0.766 105 P CB 0.316 32.031 31.700 0.026 0.000 0.876 106 R N 0.295 120.829 120.500 0.057 0.000 2.981 106 R HA 0.175 4.520 4.340 0.007 0.000 0.228 106 R C 0.644 177.013 176.300 0.114 0.000 1.421 106 R CA -1.555 54.566 56.100 0.037 0.000 1.073 106 R CB 1.750 32.019 30.300 -0.050 0.000 1.568 106 R HN -0.820 7.447 8.270 0.102 0.064 0.514 107 G N -0.804 108.084 108.800 0.146 0.000 2.396 107 G HA2 -0.061 4.005 3.960 0.175 0.000 0.214 107 G HA3 -0.061 4.074 3.960 0.291 0.000 0.214 107 G C -0.834 174.274 174.900 0.346 0.000 1.166 107 G CA 1.454 46.701 45.100 0.245 0.000 0.793 107 G HN 0.500 8.855 8.290 0.109 0.000 0.533 108 Y N -7.150 113.219 120.300 0.115 0.000 2.720 108 Y HA 0.207 4.803 4.550 0.076 0.000 0.264 108 Y C -3.015 172.985 175.900 0.166 0.000 0.989 108 Y CA -4.146 54.035 58.100 0.135 0.000 1.100 108 Y CB -0.856 37.663 38.460 0.098 0.000 1.196 108 Y HN -0.837 7.539 8.280 0.161 0.000 0.631 109 F N 2.461 122.220 119.950 -0.318 0.000 2.745 109 F HA 0.604 4.892 4.527 -0.657 -0.155 0.343 109 F C -1.970 173.707 175.800 -0.204 0.000 1.196 109 F CA -0.704 56.996 58.000 -0.500 0.000 1.021 109 F CB 1.928 40.532 39.000 -0.660 0.000 1.297 109 F HN -0.366 8.011 8.300 0.127 0.000 0.486 110 H N 7.836 126.594 119.070 -0.520 0.000 2.479 110 H HA 0.667 5.157 4.556 -0.286 -0.106 0.335 110 H C -0.561 174.480 175.328 -0.479 0.000 1.142 110 H CA -1.987 53.787 56.048 -0.456 0.000 1.234 110 H CB 3.050 32.434 29.762 -0.631 0.000 1.503 110 H HN 0.218 7.942 8.280 -0.926 0.000 0.510 111 T N -1.651 112.836 114.554 -0.112 0.000 2.908 111 T HA 0.357 4.683 4.350 -0.040 0.000 0.290 111 T C -1.769 173.020 174.700 0.148 0.000 1.034 111 T CA -1.802 60.297 62.100 -0.002 0.000 1.010 111 T CB 1.940 70.851 68.868 0.072 0.000 1.068 111 T HN -0.074 8.113 8.240 -0.088 0.000 0.481 112 F N -0.620 119.332 119.950 0.003 0.000 2.869 112 F HA 0.454 5.036 4.527 0.091 0.000 0.325 112 F C -2.692 173.118 175.800 0.016 0.000 1.184 112 F CA -1.810 56.246 58.000 0.094 0.000 0.951 112 F CB 1.734 40.880 39.000 0.243 0.000 1.421 112 F HN -0.065 8.301 8.300 0.110 0.000 0.501 113 A N -0.646 122.069 122.820 -0.175 0.000 2.276 113 A HA 0.433 3.966 4.320 -1.311 0.000 0.300 113 A C -0.619 176.522 177.584 -0.739 0.000 1.235 113 A CA -0.911 50.691 52.037 -0.725 0.000 0.867 113 A CB 0.261 19.171 19.000 -0.150 0.000 1.137 113 A HN -0.097 8.368 8.150 0.526 0.000 0.527 114 G N 2.610 110.788 108.800 -1.037 0.000 2.557 114 G HA2 0.110 4.099 3.960 0.050 0.000 0.292 114 G HA3 0.110 4.051 3.960 -0.282 -0.150 0.292 114 G C -0.932 174.042 174.900 0.122 0.000 1.237 114 G CA -1.582 43.337 45.100 -0.302 0.000 0.978 114 G HN -0.384 7.064 8.290 -1.403 0.000 0.498 115 D N -2.116 118.436 120.400 0.253 0.000 2.205 115 D HA -0.305 4.500 4.640 0.274 0.000 0.190 115 D C 0.727 177.199 176.300 0.287 0.000 1.002 115 D CA 3.220 57.373 54.000 0.256 0.000 0.848 115 D CB -0.039 40.880 40.800 0.200 0.000 0.975 115 D HN 0.209 8.749 8.370 0.284 0.000 0.449 116 T N -7.292 107.419 114.554 0.261 0.000 3.087 116 T HA -0.026 4.487 4.350 0.272 0.000 0.283 116 T C -1.598 173.275 174.700 0.288 0.000 0.956 116 T CA 0.184 62.431 62.100 0.246 0.000 0.894 116 T CB 0.818 69.760 68.868 0.124 0.000 1.160 116 T HN -0.202 8.164 8.240 0.211 0.000 0.532 117 C N -0.263 119.200 119.300 0.272 0.000 2.848 117 C HA 0.250 4.872 4.460 0.270 0.000 0.317 117 C C -1.569 173.446 174.990 0.041 0.000 1.260 117 C CA -1.610 57.531 59.018 0.205 0.000 1.656 117 C CB 3.483 31.289 27.740 0.110 0.000 2.174 117 C HN -0.583 7.775 8.230 0.213 0.000 0.479 118 Q N 1.641 121.448 119.800 0.011 0.000 2.261 118 Q HA 0.002 4.022 4.340 -0.533 0.000 0.252 118 Q C -1.366 174.567 176.000 -0.112 0.000 0.915 118 Q CA 0.513 56.204 55.803 -0.187 0.000 0.915 118 Q CB 1.102 29.816 28.738 -0.040 0.000 1.204 118 Q HN 0.457 8.780 8.270 0.089 0.000 0.421 119 V N 0.549 120.306 119.914 -0.262 0.000 2.925 119 V HA 0.679 4.975 4.120 0.130 -0.098 0.311 119 V C -2.562 173.524 176.094 -0.013 0.000 1.104 119 V CA -2.445 59.820 62.300 -0.059 0.000 0.954 119 V CB 3.198 35.012 31.823 -0.016 0.000 1.022 119 V HN -0.405 7.430 8.190 -0.591 0.000 0.427 120 A N 1.506 124.364 122.820 0.062 0.000 2.423 120 A HA 0.632 4.860 4.320 -0.153 0.000 0.304 120 A C -2.493 174.765 177.584 -0.544 0.000 1.104 120 A CA -2.056 49.832 52.037 -0.249 0.000 0.757 120 A CB 3.475 22.200 19.000 -0.459 0.000 1.313 120 A HN 1.121 9.236 8.150 0.158 0.130 0.423 121 L N -5.645 115.031 121.223 -0.912 0.000 2.365 121 L HA 0.895 4.923 4.340 -0.801 -0.168 0.273 121 L C -1.785 174.191 176.870 -1.491 0.000 1.000 121 L CA -1.557 52.666 54.840 -1.028 0.000 0.819 121 L CB 2.815 44.317 42.059 -0.929 0.000 1.284 121 L HN 0.914 8.469 8.230 -0.944 0.109 0.418 122 N N 0.971 118.991 118.700 -1.132 0.000 2.448 122 N HA 0.474 4.669 4.740 -1.126 -0.130 0.279 122 N C -0.722 174.446 175.510 -0.571 0.000 1.025 122 N CA -1.750 50.764 53.050 -0.893 0.000 0.898 122 N CB 2.872 41.107 38.487 -0.420 0.000 1.303 122 N HN -0.024 7.788 8.380 -0.772 0.105 0.495 123 F N 4.737 124.527 119.950 -0.267 0.000 2.440 123 F HA 0.091 4.596 4.527 -0.237 -0.120 0.323 123 F C 0.691 176.503 175.800 0.021 0.000 1.192 123 F CA 0.838 58.741 58.000 -0.162 0.000 1.252 123 F CB 0.687 39.572 39.000 -0.192 0.000 1.214 123 F HN -0.098 7.951 8.300 -0.419 0.000 0.578 124 A N 0.193 123.110 122.820 0.161 0.000 1.975 124 A HA -0.175 4.196 4.320 0.085 0.000 0.215 124 A C -0.437 177.164 177.584 0.028 0.000 1.170 124 A CA 0.952 53.038 52.037 0.082 0.000 0.656 124 A CB 0.521 19.547 19.000 0.043 0.000 0.821 124 A HN 0.754 8.997 8.150 0.155 0.000 0.449 125 N N -4.116 114.610 118.700 0.042 0.000 2.292 125 N HA 0.150 4.821 4.740 -0.115 0.000 0.303 125 N C -0.929 174.538 175.510 -0.072 0.000 1.140 125 N CA -1.310 51.709 53.050 -0.052 0.000 0.788 125 N CB 3.104 41.574 38.487 -0.028 0.000 1.361 125 N HN -0.500 7.947 8.380 0.113 0.000 0.489 126 E N 2.137 122.243 120.200 -0.156 0.000 2.028 126 E HA -0.336 3.989 4.350 -0.041 0.000 0.190 126 E C 1.469 178.021 176.600 -0.080 0.000 0.984 126 E CA 3.531 59.862 56.400 -0.114 0.000 0.800 126 E CB 0.302 29.915 29.700 -0.145 0.000 0.758 126 E HN 0.580 8.831 8.360 -0.181 0.000 0.448 127 E N -0.871 119.286 120.200 -0.071 0.000 2.070 127 E HA -0.360 3.966 4.350 -0.040 0.000 0.197 127 E C 2.271 178.828 176.600 -0.072 0.000 1.004 127 E CA 3.861 60.230 56.400 -0.053 0.000 0.805 127 E CB -0.566 29.113 29.700 -0.035 0.000 0.744 127 E HN 0.432 8.748 8.360 -0.072 0.000 0.451 128 E N -2.611 117.544 120.200 -0.076 0.000 2.171 128 E HA -0.376 3.975 4.350 0.001 0.000 0.197 128 E C 2.005 178.435 176.600 -0.283 0.000 0.997 128 E CA 2.864 59.227 56.400 -0.063 0.000 0.810 128 E CB -0.450 29.262 29.700 0.020 0.000 0.738 128 E HN 0.515 8.840 8.360 -0.058 0.000 0.467 129 A N -0.798 121.669 122.820 -0.588 0.000 1.930 129 A HA -0.229 2.417 4.320 -2.789 0.000 0.215 129 A C 1.356 178.742 177.584 -0.330 0.000 1.176 129 A CA 2.852 54.122 52.037 -1.279 0.000 0.632 129 A CB -0.568 17.889 19.000 -0.907 0.000 0.819 129 A HN -0.113 7.681 8.150 -0.344 0.150 0.445 130 K N -0.962 119.370 120.400 -0.113 0.000 2.025 130 K HA -0.318 4.052 4.320 0.083 0.000 0.207 130 K C 2.386 179.012 176.600 0.042 0.000 1.049 130 K CA 3.637 59.936 56.287 0.020 0.000 0.933 130 K CB 0.203 32.711 32.500 0.012 0.000 0.714 130 K HN 0.181 8.156 8.250 -0.128 0.198 0.438 131 K N -1.966 118.439 120.400 0.009 0.000 2.211 131 K HA -0.244 4.079 4.320 0.005 0.000 0.203 131 K C 2.191 178.812 176.600 0.034 0.000 1.050 131 K CA 2.643 58.936 56.287 0.010 0.000 0.945 131 K CB -0.922 31.572 32.500 -0.011 0.000 0.732 131 K HN 0.502 8.623 8.250 -0.025 0.114 0.451 132 F N 1.801 121.701 119.950 -0.083 0.000 2.051 132 F HA -0.377 4.157 4.527 0.013 0.000 0.296 132 F C 1.836 177.718 175.800 0.137 0.000 1.122 132 F CA 4.225 62.239 58.000 0.023 0.000 1.201 132 F CB 0.276 39.240 39.000 -0.060 0.000 0.978 132 F HN -0.564 7.678 8.300 0.129 0.135 0.472 133 R N -1.686 119.111 120.500 0.494 0.000 2.096 133 R HA -0.384 4.278 4.340 0.537 0.000 0.235 133 R C 2.585 178.964 176.300 0.130 0.000 1.127 133 R CA 3.624 59.945 56.100 0.369 0.000 0.968 133 R CB -0.280 30.156 30.300 0.226 0.000 0.861 133 R HN -0.233 8.341 8.270 0.507 0.000 0.440 134 K N -0.426 120.024 120.400 0.083 0.000 2.097 134 K HA -0.206 4.127 4.320 0.022 0.000 0.206 134 K C 2.048 178.631 176.600 -0.029 0.000 1.049 134 K CA 3.281 59.581 56.287 0.020 0.000 0.933 134 K CB -0.092 32.416 32.500 0.013 0.000 0.717 134 K HN -0.148 8.161 8.250 0.106 0.004 0.442 135 A N 0.169 122.951 122.820 -0.063 0.000 1.855 135 A HA -0.254 3.997 4.320 -0.116 0.000 0.215 135 A C 1.876 179.357 177.584 -0.171 0.000 1.191 135 A CA 3.064 55.019 52.037 -0.138 0.000 0.613 135 A CB -0.652 18.217 19.000 -0.218 0.000 0.829 135 A HN 0.061 7.982 8.150 -0.040 0.205 0.442 136 V N -0.970 118.830 119.914 -0.190 0.000 2.231 136 V HA -0.561 3.379 4.120 -0.300 0.000 0.248 136 V C 2.287 178.306 176.094 -0.126 0.000 1.054 136 V CA 4.732 66.894 62.300 -0.230 0.000 1.015 136 V CB -0.947 30.660 31.823 -0.360 0.000 0.638 136 V HN 0.234 8.327 8.190 -0.161 0.000 0.444 137 T N -0.611 113.909 114.554 -0.058 0.000 2.665 137 T HA -0.509 3.836 4.350 -0.009 0.000 0.268 137 T C 1.758 176.438 174.700 -0.033 0.000 1.035 137 T CA 4.638 66.725 62.100 -0.022 0.000 1.151 137 T CB -0.642 68.228 68.868 0.004 0.000 0.862 137 T HN 0.461 8.682 8.240 -0.032 0.000 0.438 138 D N 2.730 123.100 120.400 -0.049 0.000 2.133 138 D HA -0.259 4.363 4.640 -0.030 0.000 0.195 138 D C 2.545 178.808 176.300 -0.061 0.000 0.997 138 D CA 3.321 57.291 54.000 -0.049 0.000 0.840 138 D CB -0.428 40.336 40.800 -0.061 0.000 0.947 138 D HN -0.047 8.178 8.370 -0.053 0.113 0.452 139 L N -0.166 120.992 121.223 -0.108 0.000 2.027 139 L HA -0.356 3.920 4.340 -0.108 0.000 0.206 139 L C 1.772 178.614 176.870 -0.046 0.000 1.074 139 L CA 3.727 58.484 54.840 -0.138 0.000 0.745 139 L CB 0.157 42.018 42.059 -0.330 0.000 0.898 139 L HN 0.119 8.169 8.230 -0.136 0.099 0.433 140 L N -2.430 118.779 121.223 -0.024 0.000 2.083 140 L HA -0.422 3.987 4.340 0.115 0.000 0.209 140 L C 1.851 178.746 176.870 0.043 0.000 1.083 140 L CA 3.630 58.501 54.840 0.053 0.000 0.752 140 L CB -0.272 41.821 42.059 0.058 0.000 0.899 140 L HN 0.528 8.541 8.230 -0.058 0.182 0.433 141 G N -3.520 105.289 108.800 0.016 0.000 2.421 141 G HA2 -0.256 3.717 3.960 0.021 0.000 0.216 141 G HA3 -0.256 3.707 3.960 0.006 0.000 0.216 141 G C 0.897 175.808 174.900 0.018 0.000 1.171 141 G CA 1.133 46.243 45.100 0.015 0.000 0.775 141 G HN 0.305 8.384 8.290 -0.002 0.210 0.543 142 R N -0.592 119.915 120.500 0.012 0.000 2.081 142 R HA -0.204 4.143 4.340 0.012 0.000 0.235 142 R C 0.883 177.204 176.300 0.035 0.000 1.131 142 R CA 0.848 56.958 56.100 0.016 0.000 0.960 142 R CB 0.540 30.843 30.300 0.006 0.000 0.856 142 R HN -0.421 7.776 8.270 -0.000 0.072 0.436 143 R N -1.918 118.617 120.500 0.058 0.000 3.493 143 R HA -0.432 3.978 4.340 0.118 0.000 0.605 143 R C -1.059 175.275 176.300 0.057 0.000 0.241 143 R CA 1.502 57.648 56.100 0.075 0.000 1.865 143 R CB -0.806 29.528 30.300 0.058 0.000 0.883 143 R HN -0.015 8.292 8.270 0.062 0.000 0.616 144 Q N 0.000 119.825 119.800 0.041 0.000 2.315 144 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 144 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 144 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 144 Q HN 0.000 8.293 8.270 0.039 0.000 0.481