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 1mbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWHLV LNVWGKVETD LAGHGQEVLI RLFKSHPETL EKFDKFKHLK DATA SEQUENCE SEDDMRRSED LRKHGNTVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSKHP AEFGADAQAA MKKALELFRN DIAAKYKELG DATA SEQUENCE FHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.916 3.960 -0.074 0.000 0.244 1 G C 0.000 174.842 174.900 -0.096 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 L N 0.482 121.564 121.223 -0.236 0.000 2.518 2 L HA -0.349 3.946 4.340 -0.074 0.000 0.226 2 L C 2.102 178.530 176.870 -0.737 0.000 1.142 2 L CA 3.210 57.658 54.840 -0.654 0.000 0.847 2 L CB -2.518 38.985 42.059 -0.926 0.000 0.966 2 L HN 2.307 10.537 8.230 -0.000 0.000 0.440 3 S N -1.232 114.343 115.700 -0.208 0.000 3.556 3 S HA -0.255 4.170 4.470 -0.074 0.000 0.765 3 S C 0.977 175.746 174.600 0.281 0.000 1.989 3 S CA 0.699 58.983 58.200 0.141 0.000 1.958 3 S CB -0.797 62.432 63.200 0.049 0.000 0.321 3 S HN 0.494 8.804 8.310 -0.000 0.000 1.019 4 D N 2.120 122.784 120.400 0.439 0.000 2.269 4 D HA -0.235 4.361 4.640 -0.074 0.000 0.191 4 D C 2.208 178.692 176.300 0.307 0.000 1.007 4 D CA 2.081 56.315 54.000 0.389 0.000 0.855 4 D CB -1.385 39.531 40.800 0.194 0.000 0.979 4 D HN 0.913 9.283 8.370 -0.000 0.000 0.452 5 G N 0.927 109.840 108.800 0.187 0.000 2.631 5 G HA2 -0.388 3.528 3.960 -0.074 0.000 0.219 5 G HA3 -0.388 3.528 3.960 -0.074 0.000 0.219 5 G C 1.451 176.505 174.900 0.256 0.000 1.214 5 G CA 1.500 46.749 45.100 0.249 0.000 0.785 5 G HN 0.437 8.727 8.290 -0.000 0.000 0.596 6 E N -0.197 119.984 120.200 -0.031 0.000 2.055 6 E HA -0.251 4.055 4.350 -0.074 0.000 0.209 6 E C 2.227 178.697 176.600 -0.217 0.000 1.036 6 E CA 1.942 58.196 56.400 -0.245 0.000 0.849 6 E CB -0.371 29.022 29.700 -0.512 0.000 0.767 6 E HN 0.693 9.053 8.360 -0.000 0.000 0.461 7 W N 0.080 121.395 121.300 0.025 0.000 2.301 7 W HA -0.297 4.316 4.660 -0.079 0.000 0.325 7 W C 2.676 179.192 176.519 -0.006 0.000 1.250 7 W CA 1.792 59.144 57.345 0.012 0.000 1.261 7 W CB -1.144 28.338 29.460 0.037 0.000 1.157 7 W HN 0.512 8.692 8.180 -0.000 0.000 0.473 8 H N 0.559 119.776 119.070 0.246 0.000 2.265 8 H HA -0.315 4.197 4.556 -0.073 0.000 0.293 8 H C 2.048 177.447 175.328 0.118 0.000 1.089 8 H CA 2.539 58.677 56.048 0.150 0.000 1.244 8 H CB -1.209 28.617 29.762 0.108 0.000 1.355 8 H HN 0.136 8.416 8.280 -0.000 0.000 0.485 9 L N 0.734 121.124 121.223 -1.388 0.000 1.965 9 L HA -0.215 4.081 4.340 -0.074 0.000 0.226 9 L C 2.421 179.093 176.870 -0.330 0.000 1.083 9 L CA 2.347 56.579 54.840 -1.012 0.000 0.790 9 L CB -1.581 40.165 42.059 -0.522 0.000 0.898 9 L HN 0.339 8.569 8.230 -0.000 0.000 0.439 10 V N -0.275 119.523 119.914 -0.193 0.000 2.220 10 V HA -0.332 3.744 4.120 -0.074 0.000 0.250 10 V C 2.689 178.824 176.094 0.068 0.000 1.056 10 V CA 2.284 64.547 62.300 -0.060 0.000 1.016 10 V CB -0.817 30.992 31.823 -0.023 0.000 0.639 10 V HN 0.711 8.901 8.190 -0.000 0.000 0.446 11 L N 0.619 121.890 121.223 0.080 0.000 1.976 11 L HA -0.313 3.983 4.340 -0.074 0.000 0.223 11 L C 2.178 179.206 176.870 0.264 0.000 1.081 11 L CA 3.076 57.998 54.840 0.136 0.000 0.784 11 L CB -1.988 40.134 42.059 0.105 0.000 0.896 11 L HN 0.563 8.793 8.230 -0.000 0.000 0.438 12 N N -0.850 117.943 118.700 0.156 0.000 2.011 12 N HA -0.242 4.454 4.740 -0.074 0.000 0.199 12 N C 1.907 177.518 175.510 0.169 0.000 1.047 12 N CA 1.764 54.911 53.050 0.161 0.000 0.863 12 N CB -0.494 38.063 38.487 0.117 0.000 1.056 12 N HN 0.292 8.672 8.380 -0.000 0.000 0.427 13 V N 0.970 120.977 119.914 0.154 0.000 2.233 13 V HA -0.291 3.785 4.120 -0.074 0.000 0.252 13 V C 1.947 178.185 176.094 0.241 0.000 1.063 13 V CA 2.281 64.725 62.300 0.240 0.000 1.032 13 V CB -0.617 31.403 31.823 0.328 0.000 0.645 13 V HN 0.572 8.762 8.190 -0.000 0.000 0.446 14 W N 0.840 122.195 121.300 0.092 0.000 2.289 14 W HA -0.242 4.376 4.660 -0.069 0.000 0.331 14 W C 2.282 178.804 176.519 0.005 0.000 1.283 14 W CA 2.935 60.318 57.345 0.063 0.000 1.252 14 W CB -1.250 28.223 29.460 0.023 0.000 1.153 14 W HN 0.308 8.488 8.180 -0.000 0.000 0.467 15 G N 0.870 109.708 108.800 0.065 0.000 2.556 15 G HA2 -0.409 3.507 3.960 -0.074 0.000 0.220 15 G HA3 -0.409 3.507 3.960 -0.074 0.000 0.220 15 G C 1.660 176.266 174.900 -0.490 0.000 1.156 15 G CA 1.515 46.364 45.100 -0.417 0.000 0.766 15 G HN 0.322 8.612 8.290 -0.000 0.000 0.583 16 K N 0.123 120.373 120.400 -0.250 0.000 1.985 16 K HA -0.041 4.235 4.320 -0.074 0.000 0.210 16 K C 2.690 179.060 176.600 -0.383 0.000 1.047 16 K CA 1.481 57.597 56.287 -0.285 0.000 0.932 16 K CB -0.754 31.646 32.500 -0.165 0.000 0.716 16 K HN 0.199 8.449 8.250 -0.000 0.000 0.439 17 V N 2.359 122.124 119.914 -0.248 0.000 2.392 17 V HA -0.228 3.848 4.120 -0.074 0.000 0.249 17 V C 2.623 178.649 176.094 -0.113 0.000 1.059 17 V CA 2.184 64.424 62.300 -0.099 0.000 1.051 17 V CB -0.453 31.378 31.823 0.013 0.000 0.658 17 V HN 0.491 8.681 8.190 -0.000 0.000 0.455 18 E N 0.151 119.979 120.200 -0.619 0.000 2.008 18 E HA -0.210 4.096 4.350 -0.074 0.000 0.191 18 E C 2.100 177.541 176.600 -1.932 0.000 0.986 18 E CA 1.908 57.484 56.400 -1.373 0.000 0.807 18 E CB -0.927 27.800 29.700 -1.622 0.000 0.766 18 E HN 0.437 8.797 8.360 -0.000 0.000 0.450 19 T N 0.728 114.764 114.554 -0.863 0.000 9.709 19 T HA -0.354 3.952 4.350 -0.074 0.000 0.377 19 T C 0.416 175.006 174.700 -0.184 0.000 1.409 19 T CA 2.726 64.586 62.100 -0.400 0.000 2.314 19 T CB -1.370 67.377 68.868 -0.203 0.000 2.777 19 T HN 0.414 8.654 8.240 -0.000 0.000 1.090 20 D N 1.992 122.666 120.400 0.456 0.000 2.600 20 D HA 0.192 4.788 4.640 -0.074 0.000 0.226 20 D C 1.587 178.358 176.300 0.785 0.000 1.119 20 D CA -0.060 54.267 54.000 0.546 0.000 1.051 20 D CB -0.782 40.098 40.800 0.132 0.000 1.106 20 D HN 0.448 8.818 8.370 -0.000 0.000 0.491 21 L N 1.872 123.223 121.223 0.212 0.000 2.131 21 L HA -0.420 3.876 4.340 -0.074 0.000 0.247 21 L C 2.116 179.069 176.870 0.138 0.000 1.112 21 L CA 2.479 57.386 54.840 0.111 0.000 0.843 21 L CB -1.379 40.707 42.059 0.045 0.000 0.948 21 L HN 0.487 8.717 8.230 -0.000 0.000 0.444 22 A N -0.563 122.302 122.820 0.075 0.000 1.859 22 A HA -0.274 4.002 4.320 -0.074 0.000 0.218 22 A C 2.259 179.848 177.584 0.009 0.000 1.242 22 A CA 2.799 54.854 52.037 0.030 0.000 0.661 22 A CB -1.639 17.365 19.000 0.006 0.000 0.842 22 A HN 0.672 8.822 8.150 -0.000 0.000 0.455 23 G N -1.101 107.679 108.800 -0.033 0.000 2.631 23 G HA2 -0.362 3.554 3.960 -0.074 0.000 0.219 23 G HA3 -0.362 3.554 3.960 -0.074 0.000 0.219 23 G C 1.254 176.079 174.900 -0.124 0.000 1.214 23 G CA 1.802 46.826 45.100 -0.126 0.000 0.785 23 G HN 0.777 9.067 8.290 -0.000 0.000 0.596 24 H N 0.209 119.249 119.070 -0.049 0.000 2.261 24 H HA -0.115 4.397 4.556 -0.074 0.000 0.290 24 H C 2.891 178.204 175.328 -0.025 0.000 1.081 24 H CA 1.902 57.921 56.048 -0.047 0.000 1.196 24 H CB -0.799 28.918 29.762 -0.075 0.000 1.350 24 H HN 0.395 8.675 8.280 -0.000 0.000 0.498 25 G N 0.033 108.911 108.800 0.130 0.000 2.553 25 G HA2 -0.390 3.525 3.960 -0.074 0.000 0.218 25 G HA3 -0.390 3.525 3.960 -0.074 0.000 0.218 25 G C 1.588 176.497 174.900 0.015 0.000 1.195 25 G CA 1.142 46.291 45.100 0.081 0.000 0.779 25 G HN 0.481 8.771 8.290 -0.000 0.000 0.577 26 Q N 0.263 120.048 119.800 -0.025 0.000 2.014 26 Q HA -0.226 4.070 4.340 -0.074 0.000 0.207 26 Q C 2.421 178.348 176.000 -0.122 0.000 0.993 26 Q CA 2.349 58.094 55.803 -0.096 0.000 0.850 26 Q CB -0.392 28.288 28.738 -0.097 0.000 0.916 26 Q HN 0.496 8.766 8.270 -0.000 0.000 0.417 27 E N -0.061 120.086 120.200 -0.089 0.000 2.048 27 E HA -0.196 4.110 4.350 -0.074 0.000 0.202 27 E C 2.056 178.616 176.600 -0.066 0.000 1.021 27 E CA 2.036 58.389 56.400 -0.080 0.000 0.825 27 E CB -0.554 29.103 29.700 -0.072 0.000 0.756 27 E HN 0.265 8.625 8.360 -0.000 0.000 0.454 28 V N 0.687 120.586 119.914 -0.025 0.000 2.231 28 V HA -0.332 3.744 4.120 -0.074 0.000 0.250 28 V C 2.494 178.539 176.094 -0.082 0.000 1.058 28 V CA 2.064 64.362 62.300 -0.004 0.000 1.022 28 V CB -0.585 31.271 31.823 0.055 0.000 0.640 28 V HN 0.393 8.583 8.190 -0.000 0.000 0.445 29 L N -0.610 120.519 121.223 -0.157 0.000 1.971 29 L HA -0.255 4.041 4.340 -0.074 0.000 0.215 29 L C 2.488 179.010 176.870 -0.580 0.000 1.072 29 L CA 2.774 57.363 54.840 -0.419 0.000 0.758 29 L CB -0.884 40.882 42.059 -0.489 0.000 0.889 29 L HN 0.469 8.699 8.230 -0.000 0.000 0.433 30 I N -0.820 119.503 120.570 -0.411 0.000 2.068 30 I HA -0.409 3.717 4.170 -0.074 0.000 0.238 30 I C 2.874 178.943 176.117 -0.081 0.000 1.046 30 I CA 1.622 62.773 61.300 -0.248 0.000 1.306 30 I CB -0.331 37.577 38.000 -0.153 0.000 1.023 30 I HN 0.329 8.539 8.210 -0.000 0.000 0.399 31 R N 1.018 121.483 120.500 -0.058 0.000 2.122 31 R HA -0.264 4.032 4.340 -0.074 0.000 0.236 31 R C 2.433 178.772 176.300 0.065 0.000 1.129 31 R CA 2.627 58.727 56.100 0.002 0.000 0.925 31 R CB -1.852 28.445 30.300 -0.006 0.000 0.850 31 R HN 0.663 8.933 8.270 -0.000 0.000 0.431 32 L N 0.362 121.622 121.223 0.061 0.000 2.011 32 L HA -0.250 4.046 4.340 -0.074 0.000 0.225 32 L C 2.301 179.348 176.870 0.294 0.000 1.084 32 L CA 2.347 57.289 54.840 0.170 0.000 0.791 32 L CB -1.137 40.996 42.059 0.124 0.000 0.898 32 L HN 0.114 8.344 8.230 -0.000 0.000 0.440 33 F N 0.717 120.675 119.950 0.013 0.000 2.043 33 F HA -0.273 4.208 4.527 -0.077 0.000 0.297 33 F C 2.760 178.562 175.800 0.003 0.000 1.118 33 F CA 2.227 60.222 58.000 -0.008 0.000 1.202 33 F CB -1.186 37.775 39.000 -0.065 0.000 0.965 33 F HN 0.353 8.653 8.300 -0.000 0.000 0.482 34 K N 0.280 120.811 120.400 0.217 0.000 2.097 34 K HA -0.131 4.144 4.320 -0.074 0.000 0.205 34 K C 2.080 178.694 176.600 0.023 0.000 1.050 34 K CA 1.611 57.950 56.287 0.087 0.000 0.938 34 K CB -0.134 32.399 32.500 0.055 0.000 0.718 34 K HN 0.262 8.512 8.250 -0.000 0.000 0.442 35 S N 0.658 116.383 115.700 0.043 0.000 2.359 35 S HA -0.160 4.266 4.470 -0.074 0.000 0.222 35 S C 0.841 175.304 174.600 -0.229 0.000 1.038 35 S CA 1.039 59.209 58.200 -0.051 0.000 1.051 35 S CB -0.522 62.743 63.200 0.109 0.000 0.944 35 S HN 0.446 8.756 8.310 -0.000 0.000 0.433 36 H N 1.294 120.375 119.070 0.019 0.000 2.328 36 H HA 0.269 4.785 4.556 -0.067 0.000 0.230 36 H C -2.146 173.162 175.328 -0.034 0.000 1.481 36 H CA -1.914 54.129 56.048 -0.009 0.000 1.306 36 H CB 0.584 30.369 29.762 0.038 0.000 1.531 36 H HN 0.253 8.533 8.280 -0.000 0.000 0.533 37 P HA -0.243 4.177 4.420 -0.000 0.000 0.219 37 P C 1.130 178.400 177.300 -0.050 0.000 1.147 37 P CA 1.313 64.396 63.100 -0.029 0.000 0.821 37 P CB 0.368 32.051 31.700 -0.028 0.000 0.771 38 E N -1.115 119.080 120.200 -0.009 0.000 2.169 38 E HA -0.199 4.107 4.350 -0.074 0.000 0.202 38 E C 1.893 178.437 176.600 -0.093 0.000 1.016 38 E CA 1.958 58.354 56.400 -0.007 0.000 0.817 38 E CB -1.213 28.474 29.700 -0.021 0.000 0.736 38 E HN 0.314 8.674 8.360 -0.000 0.000 0.462 39 T N 1.159 115.625 114.554 -0.146 0.000 2.643 39 T HA -0.171 4.135 4.350 -0.074 0.000 0.264 39 T C 1.876 176.390 174.700 -0.311 0.000 1.045 39 T CA 1.118 63.161 62.100 -0.095 0.000 1.155 39 T CB -0.495 68.457 68.868 0.141 0.000 0.863 39 T HN 0.090 8.330 8.240 -0.000 0.000 0.420 40 L N 0.962 121.854 121.223 -0.552 0.000 2.010 40 L HA -0.266 4.030 4.340 -0.074 0.000 0.219 40 L C 2.782 179.499 176.870 -0.256 0.000 1.077 40 L CA 1.819 56.304 54.840 -0.591 0.000 0.773 40 L CB -0.421 41.460 42.059 -0.296 0.000 0.892 40 L HN 0.373 8.603 8.230 -0.000 0.000 0.436 41 E N -0.626 119.496 120.200 -0.130 0.000 2.021 41 E HA -0.291 4.015 4.350 -0.074 0.000 0.200 41 E C 2.220 178.794 176.600 -0.044 0.000 1.015 41 E CA 1.374 57.742 56.400 -0.053 0.000 0.824 41 E CB -0.277 29.421 29.700 -0.003 0.000 0.762 41 E HN 0.328 8.688 8.360 -0.000 0.000 0.454 42 K N 0.617 121.010 120.400 -0.011 0.000 2.089 42 K HA -0.117 4.159 4.320 -0.074 0.000 0.210 42 K C 0.742 177.236 176.600 -0.177 0.000 1.048 42 K CA 0.675 56.946 56.287 -0.027 0.000 0.926 42 K CB -0.703 31.826 32.500 0.049 0.000 0.714 42 K HN 0.040 8.290 8.250 -0.000 0.000 0.448 43 F N 1.529 121.302 119.950 -0.296 0.000 2.504 43 F HA -0.092 4.390 4.527 -0.075 0.000 0.365 43 F C 1.388 176.966 175.800 -0.370 0.000 1.140 43 F CA 0.256 57.985 58.000 -0.452 0.000 1.077 43 F CB 0.157 38.675 39.000 -0.804 0.000 1.106 43 F HN 0.102 8.402 8.300 -0.000 0.000 0.578 44 D N 2.051 122.312 120.400 -0.231 0.000 2.349 44 D HA -0.060 4.536 4.640 -0.074 0.000 0.215 44 D C 2.036 178.233 176.300 -0.172 0.000 1.016 44 D CA 0.544 54.452 54.000 -0.152 0.000 0.870 44 D CB 0.221 40.955 40.800 -0.110 0.000 0.917 44 D HN 0.454 8.824 8.370 -0.000 0.000 0.524 45 K N -0.562 119.674 120.400 -0.274 0.000 1.977 45 K HA -0.087 4.189 4.320 -0.074 0.000 0.218 45 K C -0.228 176.292 176.600 -0.133 0.000 1.051 45 K CA 1.271 57.410 56.287 -0.246 0.000 0.953 45 K CB -0.046 32.198 32.500 -0.426 0.000 0.727 45 K HN 0.196 8.446 8.250 -0.000 0.000 0.445 46 F N -1.915 118.170 119.950 0.224 0.000 2.551 46 F HA 0.578 5.061 4.527 -0.074 0.000 0.316 46 F C 0.231 176.074 175.800 0.071 0.000 1.089 46 F CA -1.090 56.970 58.000 0.101 0.000 0.915 46 F CB 1.985 41.180 39.000 0.324 0.000 1.186 46 F HN -0.191 8.109 8.300 -0.000 0.000 0.456 47 K N 0.666 121.171 120.400 0.174 0.000 2.343 47 K HA -0.034 4.242 4.320 -0.074 0.000 0.168 47 K C 1.187 177.932 176.600 0.242 0.000 1.857 47 K CA 0.523 56.910 56.287 0.167 0.000 1.014 47 K CB -0.587 31.922 32.500 0.015 0.000 1.735 47 K HN 1.082 9.332 8.250 -0.000 0.000 0.527 48 H N 0.475 119.609 119.070 0.107 0.000 2.352 48 H HA -0.068 4.444 4.556 -0.074 0.000 0.299 48 H C 1.110 176.478 175.328 0.067 0.000 1.097 48 H CA 0.616 56.708 56.048 0.074 0.000 1.311 48 H CB -0.436 29.371 29.762 0.075 0.000 1.377 48 H HN -0.007 8.273 8.280 -0.000 0.000 0.504 49 L N 0.154 121.613 121.223 0.394 0.000 2.418 49 L HA 0.370 4.666 4.340 -0.074 0.000 0.265 49 L C 0.363 177.328 176.870 0.158 0.000 1.143 49 L CA -0.630 54.294 54.840 0.141 0.000 0.809 49 L CB 1.008 43.072 42.059 0.009 0.000 1.124 49 L HN 0.216 8.446 8.230 -0.000 0.000 0.456 50 K N 0.365 120.816 120.400 0.085 0.000 3.171 50 K HA 0.297 4.573 4.320 -0.074 0.000 0.146 50 K C -0.804 175.819 176.600 0.039 0.000 1.007 50 K CA 0.442 56.769 56.287 0.067 0.000 1.059 50 K CB -0.281 32.252 32.500 0.056 0.000 0.669 50 K HN 1.011 9.261 8.250 -0.000 0.000 0.379 51 S N -0.671 115.045 115.700 0.028 0.000 2.661 51 S HA 0.341 4.767 4.470 -0.074 0.000 0.285 51 S C 0.918 175.519 174.600 0.003 0.000 1.138 51 S CA -0.157 58.050 58.200 0.011 0.000 0.855 51 S CB 1.204 64.406 63.200 0.004 0.000 1.136 51 S HN 0.296 8.606 8.310 -0.000 0.000 0.484 52 E N 1.738 121.936 120.200 -0.003 0.000 2.054 52 E HA -0.344 3.962 4.350 -0.074 0.000 0.225 52 E C 1.300 177.888 176.600 -0.020 0.000 1.048 52 E CA 2.156 58.550 56.400 -0.010 0.000 0.899 52 E CB -1.299 28.394 29.700 -0.012 0.000 0.801 52 E HN 0.830 9.190 8.360 -0.000 0.000 0.495 53 D N 2.097 122.483 120.400 -0.024 0.000 2.116 53 D HA -0.212 4.384 4.640 -0.074 0.000 0.193 53 D C 1.464 177.739 176.300 -0.043 0.000 0.998 53 D CA 2.131 56.111 54.000 -0.033 0.000 0.836 53 D CB -0.482 40.299 40.800 -0.032 0.000 0.951 53 D HN 0.160 8.530 8.370 -0.000 0.000 0.449 54 D N 0.062 120.439 120.400 -0.039 0.000 2.106 54 D HA -0.197 4.399 4.640 -0.074 0.000 0.191 54 D C 2.331 178.595 176.300 -0.060 0.000 0.997 54 D CA 1.270 55.239 54.000 -0.051 0.000 0.834 54 D CB -0.498 40.282 40.800 -0.034 0.000 0.956 54 D HN 0.372 8.742 8.370 -0.000 0.000 0.448 55 M N -0.171 119.408 119.600 -0.035 0.000 2.099 55 M HA -0.062 4.374 4.480 -0.074 0.000 0.262 55 M C 2.241 178.493 176.300 -0.081 0.000 1.067 55 M CA 0.978 56.249 55.300 -0.048 0.000 1.124 55 M CB -0.032 32.567 32.600 -0.002 0.000 1.353 55 M HN -0.076 8.214 8.290 -0.000 0.000 0.410 56 R N 0.086 120.551 120.500 -0.059 0.000 2.162 56 R HA -0.154 4.142 4.340 -0.074 0.000 0.245 56 R C 1.124 177.377 176.300 -0.078 0.000 1.129 56 R CA 1.470 57.532 56.100 -0.062 0.000 0.940 56 R CB -0.362 29.909 30.300 -0.048 0.000 0.875 56 R HN 0.322 8.592 8.270 -0.000 0.000 0.437 57 R N 0.994 121.447 120.500 -0.078 0.000 2.718 57 R HA 0.099 4.394 4.340 -0.074 0.000 0.266 57 R C -1.351 174.895 176.300 -0.090 0.000 1.776 57 R CA 0.013 56.063 56.100 -0.082 0.000 1.567 57 R CB 0.887 31.148 30.300 -0.065 0.000 1.336 57 R HN 0.080 8.350 8.270 -0.000 0.000 0.619 58 S N 1.228 116.857 115.700 -0.119 0.000 2.454 58 S HA 0.190 4.616 4.470 -0.074 0.000 0.306 58 S C 1.079 175.601 174.600 -0.132 0.000 1.100 58 S CA -0.695 57.426 58.200 -0.132 0.000 1.087 58 S CB 1.409 64.507 63.200 -0.170 0.000 1.019 58 S HN 0.544 8.854 8.310 -0.000 0.000 0.480 59 E N 3.529 123.675 120.200 -0.090 0.000 2.081 59 E HA -0.309 3.997 4.350 -0.074 0.000 0.235 59 E C 0.822 177.383 176.600 -0.064 0.000 1.043 59 E CA 2.067 58.434 56.400 -0.055 0.000 0.924 59 E CB -0.919 28.769 29.700 -0.020 0.000 0.821 59 E HN 0.778 9.138 8.360 -0.000 0.000 0.517 60 D N 1.092 121.458 120.400 -0.057 0.000 2.126 60 D HA -0.183 4.413 4.640 -0.074 0.000 0.190 60 D C 2.191 178.363 176.300 -0.213 0.000 1.001 60 D CA 0.921 54.889 54.000 -0.054 0.000 0.841 60 D CB -0.648 40.157 40.800 0.008 0.000 0.949 60 D HN 0.046 8.416 8.370 -0.000 0.000 0.446 61 L N 0.694 121.656 121.223 -0.435 0.000 1.965 61 L HA -0.278 4.017 4.340 -0.074 0.000 0.226 61 L C 2.617 179.364 176.870 -0.204 0.000 1.083 61 L CA 1.954 56.507 54.840 -0.478 0.000 0.790 61 L CB -0.315 41.494 42.059 -0.417 0.000 0.898 61 L HN -0.075 8.155 8.230 -0.000 0.000 0.439 62 R N -0.824 119.591 120.500 -0.142 0.000 2.133 62 R HA -0.231 4.065 4.340 -0.074 0.000 0.245 62 R C 2.336 178.624 176.300 -0.020 0.000 1.137 62 R CA 1.778 57.836 56.100 -0.071 0.000 0.947 62 R CB -0.296 29.967 30.300 -0.061 0.000 0.865 62 R HN 0.202 8.472 8.270 -0.000 0.000 0.437 63 K N -0.581 119.817 120.400 -0.004 0.000 2.034 63 K HA -0.246 4.030 4.320 -0.074 0.000 0.214 63 K C 2.091 178.726 176.600 0.057 0.000 1.051 63 K CA 2.023 58.331 56.287 0.036 0.000 0.931 63 K CB -0.619 31.923 32.500 0.070 0.000 0.715 63 K HN 0.405 8.655 8.250 -0.000 0.000 0.446 64 H N -0.504 118.583 119.070 0.029 0.000 2.357 64 H HA -0.055 4.455 4.556 -0.076 0.000 0.301 64 H C 1.998 177.352 175.328 0.042 0.000 1.082 64 H CA 1.933 58.032 56.048 0.085 0.000 1.342 64 H CB -0.402 29.446 29.762 0.145 0.000 1.389 64 H HN 0.351 8.631 8.280 -0.000 0.000 0.511 65 G N 0.105 108.971 108.800 0.111 0.000 2.574 65 G HA2 -0.424 3.492 3.960 -0.074 0.000 0.220 65 G HA3 -0.424 3.492 3.960 -0.074 0.000 0.220 65 G C 1.589 176.522 174.900 0.056 0.000 1.173 65 G CA 1.201 46.340 45.100 0.065 0.000 0.772 65 G HN 0.515 8.806 8.290 -0.000 0.000 0.585 66 N N -0.424 118.294 118.700 0.030 0.000 2.018 66 N HA -0.147 4.549 4.740 -0.074 0.000 0.196 66 N C 2.418 177.934 175.510 0.010 0.000 1.043 66 N CA 1.783 54.849 53.050 0.027 0.000 0.856 66 N CB -0.246 38.252 38.487 0.018 0.000 1.042 66 N HN 0.271 8.651 8.380 -0.000 0.000 0.423 67 T N 1.038 115.563 114.554 -0.049 0.000 2.624 67 T HA -0.158 4.148 4.350 -0.074 0.000 0.268 67 T C 2.037 176.718 174.700 -0.033 0.000 1.041 67 T CA 1.040 63.090 62.100 -0.082 0.000 1.159 67 T CB -0.564 68.174 68.868 -0.217 0.000 0.863 67 T HN 0.015 8.255 8.240 -0.000 0.000 0.434 68 V N 1.541 121.440 119.914 -0.025 0.000 2.214 68 V HA -0.192 3.884 4.120 -0.074 0.000 0.247 68 V C 2.518 178.677 176.094 0.107 0.000 1.051 68 V CA 1.695 64.050 62.300 0.092 0.000 1.003 68 V CB -0.702 31.228 31.823 0.178 0.000 0.635 68 V HN 0.423 8.613 8.190 -0.000 0.000 0.447 69 L N -0.216 121.082 121.223 0.125 0.000 1.980 69 L HA -0.347 3.949 4.340 -0.074 0.000 0.232 69 L C 2.753 179.744 176.870 0.203 0.000 1.092 69 L CA 3.170 58.116 54.840 0.177 0.000 0.808 69 L CB -1.528 40.596 42.059 0.109 0.000 0.908 69 L HN 0.690 8.920 8.230 -0.000 0.000 0.442 70 T N -0.815 113.816 114.554 0.128 0.000 2.527 70 T HA -0.365 3.940 4.350 -0.074 0.000 0.258 70 T C 1.810 176.560 174.700 0.083 0.000 1.175 70 T CA 3.074 65.240 62.100 0.109 0.000 1.168 70 T CB -0.351 68.553 68.868 0.061 0.000 0.860 70 T HN 0.517 8.757 8.240 -0.000 0.000 0.429 71 A N 1.983 124.834 122.820 0.052 0.000 1.881 71 A HA -0.077 4.199 4.320 -0.074 0.000 0.219 71 A C 2.647 180.205 177.584 -0.044 0.000 1.215 71 A CA 2.183 54.236 52.037 0.025 0.000 0.648 71 A CB -1.356 17.673 19.000 0.049 0.000 0.832 71 A HN 0.637 8.787 8.150 -0.000 0.000 0.455 72 L N -0.809 120.358 121.223 -0.093 0.000 2.051 72 L HA -0.267 4.029 4.340 -0.074 0.000 0.214 72 L C 2.694 179.328 176.870 -0.395 0.000 1.076 72 L CA 2.115 56.779 54.840 -0.294 0.000 0.758 72 L CB -1.602 40.310 42.059 -0.246 0.000 0.890 72 L HN 0.588 8.818 8.230 -0.000 0.000 0.433 73 G N -0.391 108.223 108.800 -0.310 0.000 2.808 73 G HA2 -0.405 3.511 3.960 -0.074 0.000 0.225 73 G HA3 -0.405 3.511 3.960 -0.074 0.000 0.225 73 G C 1.449 176.178 174.900 -0.284 0.000 1.210 73 G CA 1.372 46.248 45.100 -0.374 0.000 0.777 73 G HN 0.528 8.818 8.290 -0.000 0.000 0.640 74 G N 1.524 110.248 108.800 -0.126 0.000 2.545 74 G HA2 -0.206 3.710 3.960 -0.074 0.000 0.217 74 G HA3 -0.206 3.710 3.960 -0.074 0.000 0.217 74 G C 1.818 176.689 174.900 -0.049 0.000 1.218 74 G CA 2.500 47.564 45.100 -0.060 0.000 0.787 74 G HN 1.076 9.366 8.290 -0.000 0.000 0.571 75 I N 0.855 121.421 120.570 -0.007 0.000 2.130 75 I HA -0.325 3.800 4.170 -0.074 0.000 0.241 75 I C 2.548 178.750 176.117 0.141 0.000 1.023 75 I CA 2.040 63.430 61.300 0.151 0.000 1.293 75 I CB -0.844 37.162 38.000 0.010 0.000 1.001 75 I HN 0.237 8.447 8.210 -0.000 0.000 0.407 76 L N -0.158 120.987 121.223 -0.130 0.000 2.027 76 L HA -0.116 4.180 4.340 -0.074 0.000 0.206 76 L C 2.645 179.461 176.870 -0.090 0.000 1.074 76 L CA 1.727 56.490 54.840 -0.128 0.000 0.745 76 L CB -1.099 40.743 42.059 -0.361 0.000 0.898 76 L HN 0.266 8.496 8.230 -0.000 0.000 0.433 77 K N 0.506 120.819 120.400 -0.145 0.000 1.975 77 K HA -0.204 4.072 4.320 -0.074 0.000 0.225 77 K C 1.855 178.358 176.600 -0.163 0.000 1.050 77 K CA 1.445 57.663 56.287 -0.115 0.000 0.992 77 K CB -0.418 32.025 32.500 -0.097 0.000 0.738 77 K HN 0.029 8.279 8.250 -0.000 0.000 0.446 78 K N 1.148 121.408 120.400 -0.234 0.000 2.493 78 K HA -0.268 4.008 4.320 -0.074 0.000 0.199 78 K C 0.731 177.062 176.600 -0.448 0.000 1.024 78 K CA 1.362 57.357 56.287 -0.487 0.000 0.927 78 K CB -0.754 31.297 32.500 -0.749 0.000 0.805 78 K HN 0.470 8.720 8.250 -0.000 0.000 0.517 79 K N -0.682 119.532 120.400 -0.310 0.000 2.945 79 K HA -0.302 3.974 4.320 -0.074 0.000 0.248 79 K C 0.669 176.982 176.600 -0.478 0.000 0.911 79 K CA 1.064 57.160 56.287 -0.317 0.000 0.672 79 K CB -1.249 31.175 32.500 -0.128 0.000 1.291 79 K HN 0.556 8.806 8.250 -0.000 0.000 0.483 80 G N -0.502 107.969 108.800 -0.550 0.000 4.242 80 G HA2 0.003 3.919 3.960 -0.074 0.000 0.159 80 G HA3 0.003 3.919 3.960 -0.074 0.000 0.159 80 G C -0.462 174.175 174.900 -0.438 0.000 0.921 80 G CA 0.072 44.893 45.100 -0.465 0.000 0.910 80 G HN 0.724 9.014 8.290 -0.000 0.000 0.419 81 H N -0.696 118.067 119.070 -0.511 0.000 2.826 81 H HA 0.310 4.820 4.556 -0.077 0.000 0.255 81 H C 0.640 175.683 175.328 -0.474 0.000 1.427 81 H CA -0.568 55.148 56.048 -0.554 0.000 1.521 81 H CB -1.274 28.314 29.762 -0.290 0.000 1.934 81 H HN 0.278 8.558 8.280 -0.000 0.000 0.644 82 H N 0.766 119.837 119.070 0.001 0.000 2.554 82 H HA -0.112 4.398 4.556 -0.077 0.000 0.292 82 H C 0.631 176.064 175.328 0.175 0.000 1.066 82 H CA 0.921 57.004 56.048 0.058 0.000 1.206 82 H CB 0.170 30.006 29.762 0.124 0.000 1.351 82 H HN 0.666 8.946 8.280 -0.000 0.000 0.598 83 E N 1.613 121.952 120.200 0.232 0.000 2.565 83 E HA 0.065 4.371 4.350 -0.074 0.000 0.212 83 E C 1.238 177.918 176.600 0.134 0.000 1.341 83 E CA 0.132 56.618 56.400 0.144 0.000 1.236 83 E CB -0.136 29.544 29.700 -0.034 0.000 1.246 83 E HN 0.509 8.869 8.360 -0.000 0.000 0.446 84 A N 1.347 124.287 122.820 0.200 0.000 1.952 84 A HA -0.190 4.085 4.320 -0.074 0.000 0.206 84 A C 1.545 179.165 177.584 0.059 0.000 1.213 84 A CA 1.351 53.471 52.037 0.139 0.000 0.690 84 A CB -0.122 18.941 19.000 0.106 0.000 0.854 84 A HN 0.392 8.541 8.150 -0.000 0.000 0.485 85 E N -0.571 119.664 120.200 0.060 0.000 2.989 85 E HA 0.312 4.618 4.350 -0.074 0.000 0.207 85 E C 1.065 177.699 176.600 0.057 0.000 0.989 85 E CA -0.240 56.181 56.400 0.034 0.000 1.186 85 E CB 0.289 30.003 29.700 0.023 0.000 1.141 85 E HN 0.533 8.893 8.360 -0.000 0.000 0.454 86 L N 1.116 122.394 121.223 0.091 0.000 2.079 86 L HA -0.243 4.053 4.340 -0.074 0.000 0.210 86 L C 2.158 179.075 176.870 0.078 0.000 1.081 86 L CA 1.890 56.814 54.840 0.140 0.000 0.752 86 L CB -0.166 42.017 42.059 0.207 0.000 0.896 86 L HN 0.210 8.440 8.230 -0.000 0.000 0.433 87 K N 0.170 120.582 120.400 0.020 0.000 2.059 87 K HA -0.167 4.109 4.320 -0.074 0.000 0.212 87 K C -0.669 175.909 176.600 -0.038 0.000 1.050 87 K CA 1.591 57.861 56.287 -0.029 0.000 0.927 87 K CB -2.107 30.361 32.500 -0.053 0.000 0.714 87 K HN 0.311 8.561 8.250 -0.000 0.000 0.447 88 P HA -0.224 4.196 4.420 -0.000 0.000 0.213 88 P C 1.832 179.111 177.300 -0.035 0.000 1.176 88 P CA 1.343 64.426 63.100 -0.029 0.000 0.919 88 P CB -0.166 31.532 31.700 -0.003 0.000 0.791 89 L N -0.878 120.360 121.223 0.026 0.000 1.971 89 L HA -0.273 4.022 4.340 -0.074 0.000 0.215 89 L C 2.604 179.510 176.870 0.059 0.000 1.072 89 L CA 2.385 57.257 54.840 0.053 0.000 0.758 89 L CB -1.368 40.826 42.059 0.225 0.000 0.889 89 L HN -0.021 8.209 8.230 -0.000 0.000 0.433 90 A N -0.038 122.846 122.820 0.107 0.000 1.870 90 A HA -0.392 3.884 4.320 -0.074 0.000 0.219 90 A C 2.159 179.564 177.584 -0.299 0.000 1.224 90 A CA 2.757 54.797 52.037 0.005 0.000 0.650 90 A CB -1.109 17.863 19.000 -0.047 0.000 0.836 90 A HN 0.690 8.840 8.150 -0.000 0.000 0.454 91 Q N -0.415 119.226 119.800 -0.264 0.000 2.062 91 Q HA -0.256 4.040 4.340 -0.074 0.000 0.209 91 Q C 2.152 177.979 176.000 -0.288 0.000 0.996 91 Q CA 2.891 58.511 55.803 -0.306 0.000 0.859 91 Q CB -0.626 27.994 28.738 -0.197 0.000 0.920 91 Q HN 0.573 8.843 8.270 -0.000 0.000 0.415 92 S N -0.159 115.403 115.700 -0.230 0.000 2.404 92 S HA -0.328 4.098 4.470 -0.074 0.000 0.230 92 S C 1.668 176.049 174.600 -0.365 0.000 1.046 92 S CA 2.025 60.059 58.200 -0.277 0.000 1.135 92 S CB -0.709 62.319 63.200 -0.286 0.000 1.056 92 S HN 0.745 9.055 8.310 -0.000 0.000 0.426 93 H N 0.778 119.767 119.070 -0.135 0.000 2.319 93 H HA -0.032 4.482 4.556 -0.071 0.000 0.297 93 H C 2.517 177.825 175.328 -0.034 0.000 1.097 93 H CA 1.317 57.358 56.048 -0.011 0.000 1.285 93 H CB -0.483 29.486 29.762 0.345 0.000 1.368 93 H HN 0.529 8.809 8.280 -0.000 0.000 0.495 94 A N 0.172 122.817 122.820 -0.292 0.000 1.881 94 A HA -0.308 3.967 4.320 -0.074 0.000 0.219 94 A C 2.443 180.077 177.584 0.083 0.000 1.215 94 A CA 2.638 54.472 52.037 -0.337 0.000 0.648 94 A CB -1.284 17.257 19.000 -0.765 0.000 0.832 94 A HN 0.449 8.599 8.150 -0.000 0.000 0.455 95 T N -1.465 113.040 114.554 -0.082 0.000 2.668 95 T HA -0.073 4.233 4.350 -0.074 0.000 0.262 95 T C 2.000 176.654 174.700 -0.076 0.000 1.045 95 T CA 1.902 63.969 62.100 -0.056 0.000 1.152 95 T CB -0.096 68.705 68.868 -0.111 0.000 0.864 95 T HN 0.610 8.850 8.240 -0.000 0.000 0.419 96 K N -0.197 120.059 120.400 -0.239 0.000 2.323 96 K HA 0.060 4.336 4.320 -0.074 0.000 0.232 96 K C 0.804 177.321 176.600 -0.137 0.000 1.068 96 K CA 0.013 56.140 56.287 -0.266 0.000 0.892 96 K CB 0.235 32.485 32.500 -0.417 0.000 1.207 96 K HN 0.294 8.544 8.250 -0.000 0.000 0.456 97 H N 2.683 121.849 119.070 0.160 0.000 2.794 97 H HA 0.131 4.642 4.556 -0.074 0.000 0.256 97 H C -0.669 174.885 175.328 0.378 0.000 1.637 97 H CA -0.264 55.931 56.048 0.245 0.000 1.222 97 H CB -1.277 28.637 29.762 0.253 0.000 1.545 97 H HN 0.273 8.553 8.280 -0.000 0.000 0.518 98 K N 0.663 121.256 120.400 0.322 0.000 2.579 98 K HA -0.185 4.091 4.320 -0.074 0.000 0.267 98 K C 0.373 177.113 176.600 0.233 0.000 1.011 98 K CA 0.190 56.713 56.287 0.394 0.000 1.078 98 K CB 0.658 33.289 32.500 0.219 0.000 0.782 98 K HN 0.492 8.742 8.250 -0.000 0.000 0.468 99 I N 3.655 124.259 120.570 0.057 0.000 2.397 99 I HA 0.114 4.239 4.170 -0.074 0.000 0.291 99 I C -2.044 173.901 176.117 -0.287 0.000 1.125 99 I CA -2.447 58.710 61.300 -0.239 0.000 1.961 99 I CB -0.265 37.329 38.000 -0.676 0.000 1.508 99 I HN 0.559 8.769 8.210 -0.000 0.000 0.886 100 P HA 0.036 4.456 4.420 -0.000 0.000 0.262 100 P C 0.702 177.514 177.300 -0.814 0.000 1.199 100 P CA -0.153 62.397 63.100 -0.917 0.000 0.763 100 P CB 0.449 30.848 31.700 -2.168 0.000 0.790 101 I N 2.890 123.163 120.570 -0.495 0.000 4.779 101 I HA -0.380 3.745 4.170 -0.074 0.000 0.050 101 I C 2.285 178.196 176.117 -0.342 0.000 0.712 101 I CA 1.387 62.508 61.300 -0.299 0.000 0.620 101 I CB -1.567 36.337 38.000 -0.160 0.000 0.720 101 I HN 0.378 8.588 8.210 -0.000 0.000 0.369 102 K N -0.511 119.680 120.400 -0.349 0.000 2.351 102 K HA -0.271 4.005 4.320 -0.074 0.000 0.204 102 K C 1.793 177.174 176.600 -2.031 0.000 1.041 102 K CA 1.969 57.638 56.287 -1.029 0.000 0.935 102 K CB -0.615 31.808 32.500 -0.129 0.000 0.734 102 K HN 0.490 8.740 8.250 -0.000 0.000 0.486 103 Y N -0.605 119.057 120.300 -1.064 0.000 2.003 103 Y HA -0.387 4.124 4.550 -0.066 0.000 0.261 103 Y C 2.074 177.624 175.900 -0.583 0.000 1.211 103 Y CA 0.863 58.594 58.100 -0.614 0.000 1.098 103 Y CB -0.290 38.041 38.460 -0.215 0.000 0.925 103 Y HN 0.053 8.333 8.280 -0.000 0.000 0.498 104 L N 0.451 121.532 121.223 -0.236 0.000 2.046 104 L HA -0.215 4.081 4.340 -0.074 0.000 0.208 104 L C 2.218 178.972 176.870 -0.193 0.000 1.077 104 L CA 1.690 56.443 54.840 -0.146 0.000 0.747 104 L CB -1.220 40.778 42.059 -0.101 0.000 0.896 104 L HN 0.322 8.552 8.230 -0.000 0.000 0.432 105 E N -1.076 118.892 120.200 -0.388 0.000 2.038 105 E HA -0.253 4.053 4.350 -0.074 0.000 0.195 105 E C 2.167 178.788 176.600 0.035 0.000 1.000 105 E CA 1.467 57.758 56.400 -0.180 0.000 0.803 105 E CB -0.098 29.509 29.700 -0.155 0.000 0.750 105 E HN 0.337 8.697 8.360 -0.000 0.000 0.448 106 F N 0.883 120.788 119.950 -0.075 0.000 2.025 106 F HA -0.286 4.211 4.527 -0.050 0.000 0.297 106 F C 2.386 178.163 175.800 -0.038 0.000 1.132 106 F CA 0.636 58.564 58.000 -0.120 0.000 1.191 106 F CB -1.357 37.237 39.000 -0.677 0.000 0.963 106 F HN 0.071 8.371 8.300 -0.000 0.000 0.481 107 I N 0.361 120.991 120.570 0.101 0.000 2.074 107 I HA -0.389 3.737 4.170 -0.074 0.000 0.238 107 I C 2.569 178.745 176.117 0.099 0.000 1.037 107 I CA 1.796 63.153 61.300 0.095 0.000 1.301 107 I CB -1.435 36.607 38.000 0.070 0.000 1.016 107 I HN 0.160 8.370 8.210 -0.000 0.000 0.400 108 S N 0.135 115.884 115.700 0.081 0.000 2.404 108 S HA -0.297 4.129 4.470 -0.074 0.000 0.230 108 S C 1.839 176.507 174.600 0.113 0.000 1.046 108 S CA 1.993 60.245 58.200 0.086 0.000 1.135 108 S CB -0.453 62.792 63.200 0.075 0.000 1.056 108 S HN 0.442 8.752 8.310 -0.000 0.000 0.426 109 E N 0.675 120.953 120.200 0.131 0.000 2.068 109 E HA -0.272 4.034 4.350 -0.074 0.000 0.207 109 E C 2.329 179.003 176.600 0.122 0.000 1.032 109 E CA 1.374 57.859 56.400 0.141 0.000 0.839 109 E CB -0.377 29.423 29.700 0.167 0.000 0.758 109 E HN 0.502 8.862 8.360 -0.000 0.000 0.457 110 A N 0.973 123.846 122.820 0.088 0.000 1.859 110 A HA -0.251 4.025 4.320 -0.074 0.000 0.217 110 A C 2.227 179.859 177.584 0.079 0.000 1.198 110 A CA 1.746 53.780 52.037 -0.006 0.000 0.629 110 A CB -0.906 18.106 19.000 0.019 0.000 0.830 110 A HN 0.269 8.419 8.150 -0.000 0.000 0.446 111 I N -0.364 120.278 120.570 0.119 0.000 2.113 111 I HA -0.358 3.767 4.170 -0.074 0.000 0.242 111 I C 2.459 178.712 176.117 0.225 0.000 1.057 111 I CA 1.807 63.205 61.300 0.164 0.000 1.314 111 I CB -0.430 37.663 38.000 0.154 0.000 1.022 111 I HN 0.403 8.613 8.210 -0.000 0.000 0.408 112 I N 0.277 120.980 120.570 0.221 0.000 2.053 112 I HA -0.470 3.655 4.170 -0.074 0.000 0.236 112 I C 2.660 179.009 176.117 0.387 0.000 1.038 112 I CA 2.570 64.027 61.300 0.260 0.000 1.304 112 I CB -0.858 37.264 38.000 0.203 0.000 1.023 112 I HN 0.482 8.692 8.210 -0.000 0.000 0.395 113 H N 0.189 119.409 119.070 0.250 0.000 2.289 113 H HA -0.185 4.327 4.556 -0.073 0.000 0.296 113 H C 2.246 177.675 175.328 0.169 0.000 1.091 113 H CA 2.324 58.576 56.048 0.340 0.000 1.274 113 H CB -0.423 29.478 29.762 0.231 0.000 1.364 113 H HN 0.110 8.390 8.280 -0.000 0.000 0.490 114 V N 0.755 121.106 119.914 0.727 0.000 2.218 114 V HA -0.350 3.726 4.120 -0.074 0.000 0.251 114 V C 2.766 178.901 176.094 0.068 0.000 1.057 114 V CA 2.122 64.624 62.300 0.337 0.000 1.022 114 V CB -0.839 31.128 31.823 0.240 0.000 0.645 114 V HN 0.363 8.553 8.190 -0.000 0.000 0.451 115 L N -0.072 121.250 121.223 0.165 0.000 1.963 115 L HA -0.267 4.029 4.340 -0.074 0.000 0.220 115 L C 2.562 179.480 176.870 0.081 0.000 1.076 115 L CA 2.857 57.790 54.840 0.155 0.000 0.772 115 L CB -1.346 40.878 42.059 0.276 0.000 0.892 115 L HN 0.822 9.052 8.230 -0.000 0.000 0.435 116 H N -1.144 118.084 119.070 0.263 0.000 2.289 116 H HA -0.208 4.304 4.556 -0.075 0.000 0.294 116 H C 2.374 177.590 175.328 -0.188 0.000 1.095 116 H CA 2.506 58.614 56.048 0.101 0.000 1.256 116 H CB -1.130 29.015 29.762 0.639 0.000 1.359 116 H HN 0.433 8.713 8.280 -0.000 0.000 0.487 117 S N 0.090 114.841 115.700 -1.582 0.000 2.368 117 S HA -0.347 4.078 4.470 -0.074 0.000 0.226 117 S C 2.208 176.553 174.600 -0.424 0.000 1.044 117 S CA 1.906 59.480 58.200 -1.043 0.000 1.062 117 S CB -0.552 62.136 63.200 -0.852 0.000 0.931 117 S HN 0.615 8.925 8.310 -0.000 0.000 0.440 118 K N 0.174 120.398 120.400 -0.294 0.000 1.977 118 K HA -0.132 4.143 4.320 -0.074 0.000 0.218 118 K C 1.339 177.839 176.600 -0.166 0.000 1.051 118 K CA 2.038 58.224 56.287 -0.170 0.000 0.953 118 K CB -0.264 32.193 32.500 -0.072 0.000 0.727 118 K HN 0.674 8.924 8.250 -0.000 0.000 0.445 119 H N -0.051 118.914 119.070 -0.176 0.000 2.505 119 H HA 0.238 4.749 4.556 -0.074 0.000 0.260 119 H C -2.391 172.800 175.328 -0.229 0.000 1.232 119 H CA -2.241 53.713 56.048 -0.156 0.000 0.991 119 H CB 0.507 30.211 29.762 -0.097 0.000 1.729 119 H HN 0.171 8.451 8.280 -0.000 0.000 0.561 120 P HA -0.055 4.365 4.420 -0.000 0.000 0.313 120 P C -0.094 177.118 177.300 -0.147 0.000 1.332 120 P CA 0.125 63.053 63.100 -0.286 0.000 0.777 120 P CB 0.549 32.127 31.700 -0.204 0.000 1.599 121 A N -1.007 121.743 122.820 -0.117 0.000 3.290 121 A HA 0.199 4.475 4.320 -0.074 0.000 0.297 121 A C 1.132 178.658 177.584 -0.098 0.000 1.285 121 A CA -0.121 51.843 52.037 -0.122 0.000 1.060 121 A CB -1.039 17.922 19.000 -0.066 0.000 1.114 121 A HN 0.263 8.413 8.150 -0.000 0.000 0.601 122 E N 0.391 120.457 120.200 -0.222 0.000 1.977 122 E HA 0.007 4.313 4.350 -0.074 0.000 0.201 122 E C 0.446 177.157 176.600 0.185 0.000 0.976 122 E CA 1.962 58.340 56.400 -0.037 0.000 0.868 122 E CB -0.293 29.257 29.700 -0.251 0.000 0.816 122 E HN 0.589 8.949 8.360 -0.000 0.000 0.522 123 F N -2.409 117.569 119.950 0.047 0.000 2.700 123 F HA -0.243 4.241 4.527 -0.072 0.000 0.511 123 F C 1.057 176.832 175.800 -0.041 0.000 0.534 123 F CA 0.731 58.706 58.000 -0.042 0.000 0.872 123 F CB -2.801 36.146 39.000 -0.088 0.000 1.625 123 F HN 0.217 8.517 8.300 -0.000 0.000 0.264 124 G N 1.043 110.139 108.800 0.494 0.000 2.912 124 G HA2 0.241 4.157 3.960 -0.074 0.000 0.309 124 G HA3 0.241 4.157 3.960 -0.074 0.000 0.309 124 G C 1.099 176.032 174.900 0.054 0.000 0.286 124 G CA 0.941 46.156 45.100 0.193 0.000 1.199 124 G HN 1.252 9.542 8.290 -0.000 0.000 0.193 125 A N 3.422 126.255 122.820 0.023 0.000 1.881 125 A HA -0.227 4.048 4.320 -0.074 0.000 0.219 125 A C 2.245 179.784 177.584 -0.076 0.000 1.215 125 A CA 2.299 54.320 52.037 -0.027 0.000 0.648 125 A CB -0.458 18.531 19.000 -0.019 0.000 0.832 125 A HN 0.674 8.824 8.150 -0.000 0.000 0.455 126 D N 0.002 120.363 120.400 -0.065 0.000 2.133 126 D HA -0.192 4.404 4.640 -0.074 0.000 0.192 126 D C 2.244 178.449 176.300 -0.158 0.000 1.001 126 D CA 1.810 55.754 54.000 -0.094 0.000 0.844 126 D CB -0.723 40.037 40.800 -0.068 0.000 0.944 126 D HN 0.500 8.870 8.370 -0.000 0.000 0.447 127 A N 0.933 123.639 122.820 -0.191 0.000 1.873 127 A HA -0.310 3.966 4.320 -0.074 0.000 0.218 127 A C 2.221 179.516 177.584 -0.481 0.000 1.193 127 A CA 2.303 54.132 52.037 -0.348 0.000 0.629 127 A CB -0.995 17.758 19.000 -0.410 0.000 0.826 127 A HN 0.254 8.404 8.150 -0.000 0.000 0.447 128 Q N -0.811 118.691 119.800 -0.496 0.000 2.029 128 Q HA -0.235 4.061 4.340 -0.074 0.000 0.209 128 Q C 2.296 178.175 176.000 -0.203 0.000 0.999 128 Q CA 2.327 57.914 55.803 -0.361 0.000 0.857 128 Q CB -0.481 28.152 28.738 -0.175 0.000 0.926 128 Q HN 0.662 8.932 8.270 -0.000 0.000 0.415 129 A N 0.646 123.372 122.820 -0.156 0.000 1.863 129 A HA -0.338 3.938 4.320 -0.074 0.000 0.218 129 A C 2.283 179.790 177.584 -0.129 0.000 1.233 129 A CA 2.776 54.744 52.037 -0.115 0.000 0.655 129 A CB -1.682 17.252 19.000 -0.111 0.000 0.839 129 A HN 0.627 8.777 8.150 -0.000 0.000 0.454 130 A N -0.145 122.567 122.820 -0.180 0.000 1.859 130 A HA -0.266 4.010 4.320 -0.074 0.000 0.218 130 A C 2.298 179.811 177.584 -0.118 0.000 1.209 130 A CA 3.108 55.025 52.037 -0.201 0.000 0.639 130 A CB -1.039 17.804 19.000 -0.262 0.000 0.835 130 A HN 0.791 8.941 8.150 -0.000 0.000 0.450 131 M N -0.118 119.404 119.600 -0.130 0.000 2.609 131 M HA -0.353 4.082 4.480 -0.074 0.000 0.261 131 M C 2.186 178.485 176.300 -0.002 0.000 1.061 131 M CA 2.876 58.141 55.300 -0.058 0.000 1.068 131 M CB -1.080 31.458 32.600 -0.103 0.000 1.258 131 M HN 0.498 8.788 8.290 -0.000 0.000 0.471 132 K N 1.198 121.594 120.400 -0.005 0.000 2.001 132 K HA -0.277 3.999 4.320 -0.074 0.000 0.214 132 K C 2.144 178.761 176.600 0.029 0.000 1.050 132 K CA 2.507 58.811 56.287 0.029 0.000 0.934 132 K CB -0.335 32.182 32.500 0.028 0.000 0.718 132 K HN 0.290 8.540 8.250 -0.000 0.000 0.443 133 K N 0.666 121.067 120.400 0.002 0.000 2.074 133 K HA -0.178 4.098 4.320 -0.074 0.000 0.209 133 K C 1.913 178.558 176.600 0.075 0.000 1.048 133 K CA 1.804 58.102 56.287 0.018 0.000 0.926 133 K CB -0.603 31.877 32.500 -0.034 0.000 0.713 133 K HN 0.352 8.602 8.250 -0.000 0.000 0.444 134 A N 1.009 123.877 122.820 0.079 0.000 1.859 134 A HA -0.170 4.106 4.320 -0.074 0.000 0.217 134 A C 2.026 179.666 177.584 0.092 0.000 1.198 134 A CA 1.870 54.006 52.037 0.164 0.000 0.629 134 A CB -0.853 18.240 19.000 0.155 0.000 0.830 134 A HN 0.313 8.463 8.150 -0.000 0.000 0.446 135 L N -0.049 121.207 121.223 0.055 0.000 2.021 135 L HA -0.250 4.045 4.340 -0.074 0.000 0.215 135 L C 2.402 179.333 176.870 0.103 0.000 1.074 135 L CA 2.313 57.188 54.840 0.059 0.000 0.760 135 L CB -2.081 40.010 42.059 0.054 0.000 0.889 135 L HN 0.547 8.777 8.230 -0.000 0.000 0.433 136 E N -0.053 120.195 120.200 0.080 0.000 2.068 136 E HA -0.307 3.999 4.350 -0.074 0.000 0.207 136 E C 2.179 178.820 176.600 0.069 0.000 1.032 136 E CA 1.840 58.281 56.400 0.067 0.000 0.839 136 E CB -0.435 29.301 29.700 0.060 0.000 0.758 136 E HN 0.396 8.756 8.360 -0.000 0.000 0.457 137 L N 0.668 121.949 121.223 0.096 0.000 1.963 137 L HA -0.257 4.039 4.340 -0.074 0.000 0.220 137 L C 2.296 179.176 176.870 0.018 0.000 1.076 137 L CA 2.092 56.989 54.840 0.094 0.000 0.772 137 L CB -0.733 41.428 42.059 0.170 0.000 0.892 137 L HN 0.136 8.366 8.230 -0.000 0.000 0.435 138 F N 0.624 120.451 119.950 -0.204 0.000 2.032 138 F HA -0.367 4.137 4.527 -0.039 0.000 0.297 138 F C 2.767 178.505 175.800 -0.103 0.000 1.125 138 F CA 2.570 60.410 58.000 -0.267 0.000 1.202 138 F CB -0.593 38.244 39.000 -0.271 0.000 0.958 138 F HN 0.139 8.439 8.300 -0.000 0.000 0.491 139 R N 0.636 121.143 120.500 0.012 0.000 2.122 139 R HA -0.309 3.987 4.340 -0.074 0.000 0.236 139 R C 2.482 178.673 176.300 -0.182 0.000 1.129 139 R CA 2.173 58.216 56.100 -0.095 0.000 0.925 139 R CB -1.044 29.255 30.300 -0.001 0.000 0.850 139 R HN 0.597 8.867 8.270 -0.000 0.000 0.431 140 N N 0.321 118.962 118.700 -0.100 0.000 2.049 140 N HA -0.266 4.430 4.740 -0.074 0.000 0.198 140 N C 1.340 176.777 175.510 -0.121 0.000 1.030 140 N CA 2.226 55.224 53.050 -0.086 0.000 0.870 140 N CB -0.441 38.029 38.487 -0.029 0.000 1.045 140 N HN 0.289 8.669 8.380 -0.000 0.000 0.434 141 D N 0.847 121.160 120.400 -0.145 0.000 2.088 141 D HA -0.168 4.428 4.640 -0.074 0.000 0.191 141 D C 2.224 178.411 176.300 -0.188 0.000 0.992 141 D CA 1.853 55.768 54.000 -0.141 0.000 0.831 141 D CB -0.365 40.357 40.800 -0.130 0.000 0.973 141 D HN 0.549 8.919 8.370 -0.000 0.000 0.447 142 I N 0.224 120.589 120.570 -0.341 0.000 2.113 142 I HA -0.268 3.858 4.170 -0.074 0.000 0.242 142 I C 2.284 178.372 176.117 -0.048 0.000 1.064 142 I CA 2.321 63.482 61.300 -0.232 0.000 1.320 142 I CB -0.987 36.781 38.000 -0.386 0.000 1.028 142 I HN -0.045 8.165 8.210 -0.000 0.000 0.406 143 A N 1.078 123.784 122.820 -0.191 0.000 1.865 143 A HA -0.037 4.239 4.320 -0.074 0.000 0.217 143 A C 2.618 180.157 177.584 -0.075 0.000 1.191 143 A CA 2.749 54.664 52.037 -0.202 0.000 0.623 143 A CB -1.574 17.298 19.000 -0.214 0.000 0.826 143 A HN 0.730 8.880 8.150 -0.000 0.000 0.444 144 A N -0.327 122.441 122.820 -0.087 0.000 1.881 144 A HA -0.287 3.988 4.320 -0.074 0.000 0.219 144 A C 2.165 179.685 177.584 -0.106 0.000 1.215 144 A CA 2.236 54.219 52.037 -0.091 0.000 0.648 144 A CB -0.661 18.291 19.000 -0.080 0.000 0.832 144 A HN 0.489 8.639 8.150 -0.000 0.000 0.455 145 K N -1.529 118.825 120.400 -0.078 0.000 1.988 145 K HA -0.239 4.036 4.320 -0.074 0.000 0.221 145 K C 1.854 178.375 176.600 -0.132 0.000 1.053 145 K CA 2.271 58.500 56.287 -0.097 0.000 0.959 145 K CB -0.711 31.741 32.500 -0.080 0.000 0.728 145 K HN 0.642 8.892 8.250 -0.000 0.000 0.447 146 Y N 1.136 121.251 120.300 -0.308 0.000 1.967 146 Y HA -0.373 4.159 4.550 -0.030 0.000 0.260 146 Y C 2.620 178.175 175.900 -0.576 0.000 1.181 146 Y CA 2.252 60.040 58.100 -0.519 0.000 1.097 146 Y CB -0.211 38.013 38.460 -0.394 0.000 0.934 146 Y HN 0.193 8.473 8.280 -0.000 0.000 0.492 147 K N -0.381 119.971 120.400 -0.081 0.000 2.032 147 K HA -0.183 4.093 4.320 -0.074 0.000 0.209 147 K C 1.883 178.066 176.600 -0.695 0.000 1.048 147 K CA 1.787 58.070 56.287 -0.006 0.000 0.927 147 K CB -0.195 32.354 32.500 0.082 0.000 0.712 147 K HN 0.364 8.614 8.250 -0.000 0.000 0.441 148 E N 0.432 120.211 120.200 -0.702 0.000 2.158 148 E HA -0.064 4.242 4.350 -0.074 0.000 0.191 148 E C 1.135 177.592 176.600 -0.239 0.000 0.982 148 E CA 1.001 57.051 56.400 -0.584 0.000 0.823 148 E CB 0.316 29.778 29.700 -0.397 0.000 0.766 148 E HN 0.338 8.698 8.360 -0.000 0.000 0.468 149 L N -4.621 116.476 121.223 -0.209 0.000 3.483 149 L HA 0.540 4.836 4.340 -0.074 0.000 0.327 149 L C 1.036 177.791 176.870 -0.192 0.000 1.318 149 L CA -0.208 54.544 54.840 -0.145 0.000 0.979 149 L CB 0.830 42.817 42.059 -0.119 0.000 1.404 149 L HN -0.096 8.134 8.230 -0.000 0.000 0.615 150 G N 0.031 108.656 108.800 -0.292 0.000 2.828 150 G HA2 0.336 4.251 3.960 -0.074 0.000 0.201 150 G HA3 0.336 4.251 3.960 -0.074 0.000 0.201 150 G C 0.747 175.438 174.900 -0.348 0.000 1.102 150 G CA 1.020 45.836 45.100 -0.474 0.000 0.815 150 G HN 0.457 8.747 8.290 -0.000 0.000 0.590 151 F N -4.882 115.082 119.950 0.022 0.000 1.819 151 F HA 0.335 4.802 4.527 -0.100 0.000 0.232 151 F C 1.332 177.229 175.800 0.160 0.000 1.257 151 F CA 0.645 58.681 58.000 0.060 0.000 1.283 151 F CB 0.495 39.517 39.000 0.037 0.000 1.979 151 F HN 0.148 8.448 8.300 -0.000 0.000 0.161 152 H N 1.521 121.244 119.070 1.088 0.000 4.856 152 H HA -0.153 4.355 4.556 -0.079 0.000 0.059 152 H C 0.595 176.035 175.328 0.187 0.000 0.596 152 H CA 1.446 57.748 56.048 0.424 0.000 0.946 152 H CB -1.547 28.336 29.762 0.201 0.000 0.453 152 H HN 1.171 9.451 8.280 -0.000 0.000 0.801 153 G N 0.000 108.907 108.800 0.179 0.000 5.446 153 G HA2 0.000 3.916 3.960 -0.074 0.000 0.244 153 G HA3 0.000 3.916 3.960 -0.074 0.000 0.244 153 G CA 0.000 45.108 45.100 0.014 0.000 0.502 153 G HN 0.000 8.290 8.290 -0.000 0.000 0.925