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 2ksn_1_A DATA FIRST_RESID 14 DATA SEQUENCE SLNENSEGTG VALGRNQPLK KEKPKWKSDY PMTDGQLRSK RDEFWDTAPA DATA SEQUENCE FEGRKEIWDA LKAAAHAFES NDHELAQAII DGANITLPHG ALTECYDELG DATA SEQUENCE NRYQLPVYCL APPINMIEEK SDIETLDI 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 14 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 14 S C 0.000 174.594 174.600 -0.010 0.000 1.055 14 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 14 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 15 L N 5.010 126.232 121.223 -0.003 0.000 2.385 15 L HA -0.013 4.332 4.340 0.007 0.000 0.285 15 L C -0.575 176.297 176.870 0.004 0.000 1.125 15 L CA -0.090 54.752 54.840 0.003 0.000 0.890 15 L CB -0.577 41.485 42.059 0.005 0.000 1.251 15 L HN 0.318 8.546 8.230 -0.004 0.000 0.445 16 N N 2.439 121.143 118.700 0.007 0.000 2.608 16 N HA -0.373 4.376 4.740 0.015 0.000 0.273 16 N C -1.375 174.137 175.510 0.003 0.000 1.133 16 N CA 1.000 54.057 53.050 0.011 0.000 0.726 16 N CB -0.100 38.396 38.487 0.016 0.000 0.890 16 N HN 0.120 8.505 8.380 0.009 0.000 0.548 17 E N 1.328 121.524 120.200 -0.007 0.000 2.186 17 E HA 0.191 4.540 4.350 -0.002 0.000 0.255 17 E C -1.670 174.924 176.600 -0.010 0.000 0.881 17 E CA -0.165 56.230 56.400 -0.009 0.000 0.752 17 E CB 0.944 30.634 29.700 -0.016 0.000 1.176 17 E HN 0.155 8.506 8.360 -0.015 0.000 0.421 18 N N 7.083 125.786 118.700 0.005 0.000 2.467 18 N HA 0.055 4.805 4.740 0.018 0.000 0.278 18 N C -1.564 173.957 175.510 0.018 0.000 1.306 18 N CA -0.464 52.596 53.050 0.017 0.000 0.905 18 N CB 0.190 38.693 38.487 0.027 0.000 1.236 18 N HN 0.350 8.734 8.380 0.006 0.000 0.509 19 S N -2.666 113.039 115.700 0.010 0.000 3.524 19 S HA -0.332 4.141 4.470 0.005 0.000 0.377 19 S C -1.086 173.519 174.600 0.010 0.000 0.949 19 S CA 0.289 58.495 58.200 0.009 0.000 1.264 19 S CB -1.589 61.620 63.200 0.014 0.000 0.918 19 S HN -0.106 8.129 8.310 0.003 0.077 0.517 20 E N 1.689 121.894 120.200 0.007 0.000 2.134 20 E HA 0.047 4.402 4.350 0.007 0.000 0.278 20 E C 0.681 177.284 176.600 0.005 0.000 0.959 20 E CA -0.163 56.240 56.400 0.006 0.000 0.783 20 E CB 0.429 30.133 29.700 0.006 0.000 1.095 20 E HN -0.148 8.215 8.360 0.006 0.000 0.399 21 G N 5.205 114.007 108.800 0.004 0.000 2.176 21 G HA2 -0.245 3.717 3.960 0.003 0.000 0.253 21 G HA3 -0.245 3.717 3.960 0.003 0.000 0.253 21 G C -0.693 174.209 174.900 0.003 0.000 0.979 21 G CA -0.055 45.047 45.100 0.004 0.000 0.641 21 G HN 0.572 8.865 8.290 0.005 0.000 0.530 22 T N 0.124 114.680 114.554 0.004 0.000 3.105 22 T HA 0.092 4.444 4.350 0.004 0.000 0.321 22 T C -1.106 173.598 174.700 0.006 0.000 1.135 22 T CA -1.021 61.082 62.100 0.004 0.000 1.053 22 T CB 1.296 70.166 68.868 0.003 0.000 1.133 22 T HN -0.669 7.503 8.240 0.005 0.071 0.463 23 G N 6.032 114.836 108.800 0.006 0.000 2.494 23 G HA2 0.057 4.022 3.960 0.009 0.000 0.297 23 G HA3 0.057 4.021 3.960 0.006 0.000 0.297 23 G C -0.332 174.572 174.900 0.008 0.000 0.971 23 G CA -0.031 45.074 45.100 0.007 0.000 1.378 23 G HN 0.134 8.427 8.290 0.005 0.000 0.456 24 V N 1.246 121.167 119.914 0.010 0.000 3.436 24 V HA -0.532 3.597 4.120 0.015 0.000 0.491 24 V C -1.500 174.597 176.094 0.006 0.000 0.682 24 V CA 0.395 62.702 62.300 0.011 0.000 2.037 24 V CB 0.135 31.964 31.823 0.010 0.000 2.477 24 V HN -0.444 7.753 8.190 0.012 0.000 0.505 25 A N 5.312 128.134 122.820 0.005 0.000 1.948 25 A HA 0.213 4.532 4.320 -0.001 0.000 0.197 25 A C 0.327 177.908 177.584 -0.005 0.000 1.911 25 A CA 0.574 52.610 52.037 -0.001 0.000 1.011 25 A CB 0.094 19.093 19.000 -0.002 0.000 1.119 25 A HN -0.049 8.105 8.150 0.007 0.000 0.621 26 L N -0.551 120.667 121.223 -0.009 0.000 2.275 26 L HA -0.118 4.210 4.340 -0.019 0.000 0.215 26 L C 0.232 177.095 176.870 -0.012 0.000 1.119 26 L CA 1.301 56.131 54.840 -0.018 0.000 0.790 26 L CB -0.105 41.934 42.059 -0.034 0.000 0.919 26 L HN -0.254 7.972 8.230 -0.007 0.000 0.443 27 G N -2.448 106.350 108.800 -0.003 0.000 3.238 27 G HA2 -0.233 3.729 3.960 0.004 0.000 0.684 27 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.684 27 G C -0.195 174.711 174.900 0.009 0.000 1.156 27 G CA -0.584 44.516 45.100 0.001 0.000 1.048 27 G HN -0.451 7.782 8.290 0.001 0.058 0.462 28 R N 1.252 121.765 120.500 0.021 0.000 2.307 28 R HA -0.187 4.185 4.340 0.054 0.000 0.199 28 R C -1.510 174.809 176.300 0.031 0.000 1.000 28 R CA 0.477 56.601 56.100 0.041 0.000 1.023 28 R CB 0.134 30.465 30.300 0.052 0.000 0.908 28 R HN 0.228 8.509 8.270 0.019 0.000 0.473 29 N N -2.116 116.592 118.700 0.013 0.000 2.509 29 N HA -0.141 4.600 4.740 0.002 0.000 0.287 29 N C -1.049 174.453 175.510 -0.014 0.000 1.121 29 N CA -1.104 51.946 53.050 0.001 0.000 0.977 29 N CB 1.427 39.914 38.487 0.000 0.000 1.167 29 N HN -0.767 7.563 8.380 0.010 0.056 0.476 30 Q N 2.575 122.358 119.800 -0.028 0.000 2.307 30 Q HA 0.247 4.686 4.340 -0.042 -0.124 0.259 30 Q C -1.792 174.185 176.000 -0.038 0.000 0.998 30 Q CA -1.415 54.362 55.803 -0.044 0.000 0.923 30 Q CB 0.671 29.367 28.738 -0.070 0.000 1.196 30 Q HN -0.100 8.499 8.270 -0.026 -0.345 0.416 31 P HA -0.010 4.392 4.420 -0.030 0.000 0.318 31 P C -1.045 176.226 177.300 -0.049 0.000 1.309 31 P CA -1.092 61.986 63.100 -0.036 0.000 0.736 31 P CB 0.625 32.306 31.700 -0.032 0.000 1.440 32 L N -0.386 120.804 121.223 -0.055 0.000 2.578 32 L HA -0.130 4.169 4.340 -0.069 0.000 0.279 32 L C -0.360 176.460 176.870 -0.083 0.000 1.227 32 L CA 0.419 55.211 54.840 -0.080 0.000 0.900 32 L CB 0.778 42.767 42.059 -0.116 0.000 1.144 32 L HN -0.025 8.175 8.230 -0.050 0.000 0.496 33 K N 4.858 125.202 120.400 -0.094 0.000 2.127 33 K HA 0.089 4.622 4.320 -0.142 -0.297 0.261 33 K C -0.481 176.086 176.600 -0.055 0.000 1.129 33 K CA -1.294 54.894 56.287 -0.164 0.000 0.993 33 K CB -1.499 30.721 32.500 -0.467 0.000 1.410 33 K HN 0.197 8.414 8.250 -0.055 0.000 0.380 34 K N 0.215 120.604 120.400 -0.019 0.000 2.308 34 K HA 0.101 4.485 4.320 0.107 0.000 0.197 34 K C 0.870 177.506 176.600 0.059 0.000 1.049 34 K CA -0.517 55.796 56.287 0.045 0.000 0.991 34 K CB 0.017 32.526 32.500 0.015 0.000 0.836 34 K HN -0.318 7.910 8.250 -0.037 0.000 0.500 35 E N 2.100 122.315 120.200 0.025 0.000 2.459 35 E HA -0.211 4.170 4.350 0.052 0.000 0.264 35 E C -0.369 176.263 176.600 0.054 0.000 1.055 35 E CA 1.072 57.495 56.400 0.037 0.000 0.957 35 E CB 0.887 30.600 29.700 0.022 0.000 0.952 35 E HN -0.290 8.068 8.360 -0.004 0.000 0.448 36 K N 3.666 124.100 120.400 0.056 0.000 2.095 36 K HA 0.228 4.608 4.320 0.100 0.000 0.252 36 K C -1.962 174.678 176.600 0.068 0.000 0.977 36 K CA -2.317 54.013 56.287 0.071 0.000 0.900 36 K CB -0.819 31.712 32.500 0.051 0.000 1.060 36 K HN 0.109 8.389 8.250 0.049 0.000 0.449 37 P HA 0.013 4.549 4.420 0.092 -0.060 0.271 37 P C -1.244 176.155 177.300 0.165 0.000 1.216 37 P CA -0.318 62.855 63.100 0.122 0.000 0.771 37 P CB 0.511 32.297 31.700 0.143 0.000 0.864 38 K N 2.409 122.911 120.400 0.170 0.000 2.207 38 K HA 0.271 4.647 4.320 0.093 0.000 0.255 38 K C -0.399 176.414 176.600 0.356 0.000 0.941 38 K CA -1.238 55.149 56.287 0.166 0.000 0.825 38 K CB 2.551 35.100 32.500 0.082 0.000 1.119 38 K HN 0.162 8.494 8.250 0.137 0.000 0.430 39 W N 1.353 122.587 121.300 -0.109 0.000 0.470 39 W HA -0.046 4.654 4.660 0.067 0.000 0.131 39 W C -2.746 173.707 176.519 -0.110 0.000 0.584 39 W CA -0.526 56.763 57.345 -0.094 0.000 0.132 39 W CB -0.755 28.509 29.460 -0.327 0.000 0.625 39 W HN 0.305 8.495 8.180 0.016 0.000 0.301 40 K N -1.800 118.184 120.400 -0.693 0.000 2.280 40 K HA 0.276 4.127 4.320 -0.782 0.000 0.234 40 K C -0.536 175.702 176.600 -0.603 0.000 1.028 40 K CA -2.168 53.651 56.287 -0.781 0.000 0.882 40 K CB 1.227 33.214 32.500 -0.855 0.000 1.194 40 K HN -0.894 7.108 8.250 -0.413 0.000 0.458 41 S N 0.130 115.609 115.700 -0.368 0.000 2.537 41 S HA -0.058 4.198 4.470 -0.356 0.000 0.286 41 S C 0.339 174.781 174.600 -0.263 0.000 1.299 41 S CA 0.799 58.849 58.200 -0.249 0.000 1.067 41 S CB 0.106 63.297 63.200 -0.014 0.000 0.864 41 S HN 0.156 8.284 8.310 -0.304 0.000 0.494 42 D N 3.481 123.731 120.400 -0.249 0.000 2.183 42 D HA -0.282 4.272 4.640 -0.143 0.000 0.203 42 D C -0.178 176.140 176.300 0.031 0.000 0.969 42 D CA 1.757 55.689 54.000 -0.113 0.000 0.842 42 D CB -0.147 40.605 40.800 -0.079 0.000 0.957 42 D HN 0.335 8.510 8.370 -0.326 0.000 0.484 43 Y N 1.295 121.564 120.300 -0.052 0.000 2.749 43 Y HA 0.293 4.824 4.550 -0.032 0.000 0.343 43 Y C -2.717 173.175 175.900 -0.014 0.000 1.015 43 Y CA -3.163 54.923 58.100 -0.024 0.000 1.270 43 Y CB 1.266 39.725 38.460 -0.002 0.000 1.097 43 Y HN -0.608 7.751 8.280 0.142 0.006 0.571 44 P HA 0.189 4.577 4.420 -0.053 0.000 0.281 44 P C -1.721 175.416 177.300 -0.273 0.000 1.252 44 P CA -0.506 62.493 63.100 -0.168 0.000 0.778 44 P CB 1.074 32.673 31.700 -0.168 0.000 0.895 45 M N 2.006 121.544 119.600 -0.104 0.000 2.643 45 M HA -0.022 4.358 4.480 -0.167 0.000 0.209 45 M C -0.694 175.573 176.300 -0.055 0.000 1.328 45 M CA 1.878 57.138 55.300 -0.068 0.000 1.305 45 M CB 1.642 34.288 32.600 0.075 0.000 1.048 45 M HN 0.229 8.502 8.290 -0.028 0.000 0.504 46 T N -6.834 107.709 114.554 -0.019 0.000 2.841 46 T HA 0.131 4.522 4.350 -0.029 -0.058 0.276 46 T C 0.341 175.028 174.700 -0.020 0.000 1.003 46 T CA -3.081 59.008 62.100 -0.018 0.000 0.995 46 T CB 3.384 72.251 68.868 -0.002 0.000 1.260 46 T HN -0.967 7.275 8.240 0.003 0.000 0.581 47 D N 0.752 121.143 120.400 -0.016 0.000 2.116 47 D HA -0.384 4.243 4.640 -0.022 0.000 0.193 47 D C 1.997 178.292 176.300 -0.008 0.000 0.998 47 D CA 4.516 58.507 54.000 -0.014 0.000 0.836 47 D CB 0.033 40.829 40.800 -0.007 0.000 0.951 47 D HN 0.458 9.184 8.370 -0.013 -0.363 0.449 48 G N -1.897 106.903 108.800 -0.001 0.000 2.446 48 G HA2 -0.393 3.570 3.960 0.005 0.000 0.217 48 G HA3 -0.393 3.571 3.960 0.007 0.000 0.217 48 G C 1.504 176.407 174.900 0.006 0.000 1.168 48 G CA 2.086 47.189 45.100 0.004 0.000 0.771 48 G HN 0.487 8.777 8.290 0.000 0.000 0.551 49 Q N 1.452 121.257 119.800 0.009 0.000 2.050 49 Q HA -0.279 4.077 4.340 0.027 0.000 0.202 49 Q C 2.660 178.666 176.000 0.011 0.000 0.980 49 Q CA 2.610 58.425 55.803 0.021 0.000 0.840 49 Q CB -0.399 28.361 28.738 0.035 0.000 0.898 49 Q HN -0.722 7.553 8.270 0.008 0.000 0.424 50 L N 0.716 121.929 121.223 -0.016 0.000 1.970 50 L HA -0.255 4.052 4.340 -0.056 0.000 0.212 50 L C 1.891 178.733 176.870 -0.047 0.000 1.071 50 L CA 2.962 57.773 54.840 -0.048 0.000 0.751 50 L CB -0.310 41.708 42.059 -0.069 0.000 0.889 50 L HN 0.531 8.641 8.230 -0.019 0.109 0.432 51 R N -2.023 118.461 120.500 -0.027 0.000 2.073 51 R HA -0.373 3.951 4.340 -0.028 0.000 0.234 51 R C 2.411 178.716 176.300 0.007 0.000 1.134 51 R CA 3.404 59.497 56.100 -0.012 0.000 0.952 51 R CB -0.747 29.556 30.300 0.006 0.000 0.850 51 R HN 0.585 8.734 8.270 -0.020 0.109 0.433 52 S N 1.185 116.890 115.700 0.008 0.000 2.348 52 S HA -0.186 4.292 4.470 0.013 0.000 0.221 52 S C 2.191 176.792 174.600 0.002 0.000 1.033 52 S CA 3.745 61.950 58.200 0.008 0.000 1.010 52 S CB -0.448 62.753 63.200 0.002 0.000 0.891 52 S HN 0.115 8.428 8.310 0.005 0.000 0.442 53 K N 1.085 121.495 120.400 0.016 0.000 2.211 53 K HA -0.193 4.073 4.320 -0.090 0.000 0.203 53 K C 1.998 178.677 176.600 0.131 0.000 1.050 53 K CA 1.971 58.281 56.287 0.038 0.000 0.945 53 K CB -0.331 32.272 32.500 0.172 0.000 0.732 53 K HN -0.361 7.903 8.250 0.023 0.000 0.451 54 R N 0.707 121.232 120.500 0.043 0.000 2.094 54 R HA -0.389 3.843 4.340 -0.181 0.000 0.239 54 R C 1.876 178.234 176.300 0.097 0.000 1.137 54 R CA 3.656 59.711 56.100 -0.076 0.000 0.943 54 R CB -0.408 29.773 30.300 -0.198 0.000 0.850 54 R HN 0.256 8.339 8.270 0.006 0.190 0.433 55 D N -1.214 119.274 120.400 0.147 0.000 2.117 55 D HA -0.242 4.676 4.640 0.463 0.000 0.198 55 D C 2.425 178.844 176.300 0.199 0.000 0.982 55 D CA 3.745 57.897 54.000 0.253 0.000 0.828 55 D CB -0.341 40.549 40.800 0.150 0.000 0.967 55 D HN -0.445 7.975 8.370 0.083 0.000 0.464 56 E N 0.106 120.336 120.200 0.049 0.000 2.049 56 E HA -0.311 4.131 4.350 -0.053 -0.123 0.198 56 E C 2.427 178.991 176.600 -0.060 0.000 1.007 56 E CA 2.790 59.138 56.400 -0.087 0.000 0.809 56 E CB -0.242 29.289 29.700 -0.282 0.000 0.749 56 E HN -0.629 7.745 8.360 0.023 0.000 0.450 57 F N -1.703 118.311 119.950 0.107 0.000 2.206 57 F HA -0.193 4.402 4.527 0.113 0.000 0.298 57 F C 2.880 178.857 175.800 0.295 0.000 1.090 57 F CA 2.710 60.789 58.000 0.132 0.000 1.323 57 F CB -0.217 38.807 39.000 0.041 0.000 1.028 57 F HN -0.092 8.244 8.300 0.060 0.000 0.492 58 W N 1.010 122.482 121.300 0.288 0.000 2.305 58 W HA -0.539 4.394 4.660 0.454 0.000 0.308 58 W C 2.220 178.850 176.519 0.185 0.000 1.226 58 W CA 2.562 60.094 57.345 0.312 0.000 1.253 58 W CB 0.150 29.786 29.460 0.293 0.000 1.146 58 W HN 0.528 8.922 8.180 0.534 0.106 0.507 59 D N -3.228 117.376 120.400 0.340 0.000 2.221 59 D HA -0.257 4.390 4.640 0.012 0.000 0.204 59 D C 1.203 177.571 176.300 0.113 0.000 0.982 59 D CA 3.383 57.452 54.000 0.115 0.000 0.857 59 D CB -0.469 40.361 40.800 0.050 0.000 0.934 59 D HN -0.235 8.323 8.370 0.332 0.011 0.475 60 T N -1.569 113.105 114.554 0.199 0.000 3.069 60 T HA 0.121 4.506 4.350 0.058 0.000 0.252 60 T C -1.088 173.725 174.700 0.189 0.000 1.053 60 T CA 0.254 62.441 62.100 0.146 0.000 0.964 60 T CB 0.182 69.145 68.868 0.158 0.000 1.005 60 T HN -0.350 7.883 8.240 0.292 0.182 0.532 61 A N 2.275 125.296 122.820 0.335 0.000 1.838 61 A HA 0.077 4.575 4.320 0.296 0.000 0.215 61 A C -1.333 176.401 177.584 0.250 0.000 1.273 61 A CA 2.077 54.340 52.037 0.377 0.000 0.602 61 A CB -1.886 17.500 19.000 0.644 0.000 0.934 61 A HN -0.393 7.828 8.150 0.431 0.188 0.461 62 P HA -0.012 4.528 4.420 0.201 0.000 0.230 62 P C -0.164 177.123 177.300 -0.023 0.000 1.168 62 P CA 0.273 63.474 63.100 0.168 0.000 0.793 62 P CB 0.712 32.540 31.700 0.214 0.000 0.851 63 A N -0.816 121.935 122.820 -0.114 0.000 5.093 63 A HA -0.401 3.752 4.320 -0.278 0.000 0.329 63 A C 0.456 177.899 177.584 -0.235 0.000 1.836 63 A CA 2.268 54.096 52.037 -0.347 0.000 0.707 63 A CB -1.704 16.824 19.000 -0.786 0.000 1.389 63 A HN 0.200 8.296 8.150 -0.039 0.031 0.383 64 F N -0.449 119.463 119.950 -0.064 0.000 2.712 64 F HA 0.377 4.880 4.527 -0.040 0.000 0.297 64 F C 0.404 176.150 175.800 -0.091 0.000 1.114 64 F CA -1.119 56.841 58.000 -0.065 0.000 1.305 64 F CB 0.715 39.675 39.000 -0.066 0.000 1.086 64 F HN 0.142 7.950 8.300 -0.818 0.000 0.599 65 E N -3.223 117.155 120.200 0.297 0.000 8.504 65 E HA -0.386 3.529 4.350 -0.725 0.000 0.309 65 E C -0.965 175.474 176.600 -0.268 0.000 1.447 65 E CA 0.431 56.714 56.400 -0.194 0.000 2.537 65 E CB -0.957 28.801 29.700 0.097 0.000 1.294 65 E HN -0.468 8.086 8.360 0.325 0.000 0.437 66 G N -1.334 107.277 108.800 -0.315 0.000 2.803 66 G HA2 0.164 4.112 3.960 -0.213 0.000 0.212 66 G HA3 0.164 4.052 3.960 -0.120 0.000 0.212 66 G C -1.235 173.731 174.900 0.111 0.000 1.407 66 G CA 0.430 45.462 45.100 -0.115 0.000 0.624 66 G HN 0.219 8.421 8.290 -0.147 0.000 1.024 67 R N 1.209 121.908 120.500 0.332 0.000 2.659 67 R HA 0.238 4.673 4.340 0.158 0.000 0.290 67 R C -0.144 176.297 176.300 0.234 0.000 1.253 67 R CA -1.106 55.120 56.100 0.210 0.000 1.010 67 R CB 1.038 31.412 30.300 0.124 0.000 1.236 67 R HN -0.265 8.409 8.270 0.673 0.000 0.413 68 K N 5.125 125.698 120.400 0.288 0.000 2.209 68 K HA -0.299 4.405 4.320 0.641 0.000 0.204 68 K C 1.039 177.775 176.600 0.226 0.000 1.048 68 K CA 2.756 59.255 56.287 0.354 0.000 0.940 68 K CB -0.380 32.270 32.500 0.250 0.000 0.729 68 K HN 0.464 8.859 8.250 0.242 0.000 0.451 69 E N -1.929 118.354 120.200 0.138 0.000 2.085 69 E HA -0.246 4.154 4.350 0.084 0.000 0.194 69 E C 2.020 178.663 176.600 0.071 0.000 0.994 69 E CA 2.535 58.988 56.400 0.088 0.000 0.801 69 E CB -0.656 29.081 29.700 0.061 0.000 0.743 69 E HN 0.299 8.716 8.360 0.133 0.023 0.453 70 I N -1.495 119.101 120.570 0.043 0.000 2.876 70 I HA -0.152 4.018 4.170 -0.000 0.000 0.264 70 I C 1.101 177.195 176.117 -0.038 0.000 1.204 70 I CA 0.794 62.082 61.300 -0.021 0.000 1.485 70 I CB 0.098 38.056 38.000 -0.070 0.000 1.103 70 I HN -0.850 7.277 8.210 0.053 0.114 0.446 71 W N 1.058 122.266 121.300 -0.154 0.000 2.308 71 W HA -0.584 3.861 4.660 -0.359 0.000 0.301 71 W C 1.227 177.670 176.519 -0.126 0.000 1.220 71 W CA 3.499 60.715 57.345 -0.216 0.000 1.240 71 W CB -0.277 29.084 29.460 -0.165 0.000 1.142 71 W HN -0.441 7.663 8.180 0.115 0.145 0.521 72 D N -1.743 118.779 120.400 0.203 0.000 2.133 72 D HA -0.430 4.268 4.640 0.095 0.000 0.195 72 D C 1.885 178.231 176.300 0.077 0.000 0.997 72 D CA 3.598 57.661 54.000 0.106 0.000 0.840 72 D CB -0.056 40.781 40.800 0.061 0.000 0.947 72 D HN -0.423 8.047 8.370 0.190 0.014 0.452 73 A N -1.039 121.811 122.820 0.051 0.000 1.970 73 A HA -0.123 4.212 4.320 0.025 0.000 0.216 73 A C 2.342 179.943 177.584 0.027 0.000 1.170 73 A CA 2.722 54.773 52.037 0.023 0.000 0.645 73 A CB -0.356 18.642 19.000 -0.003 0.000 0.816 73 A HN -0.008 8.030 8.150 0.045 0.138 0.447 74 L N -2.160 119.077 121.223 0.024 0.000 2.056 74 L HA -0.388 3.930 4.340 -0.037 0.000 0.207 74 L C 2.175 179.121 176.870 0.126 0.000 1.078 74 L CA 2.822 57.667 54.840 0.009 0.000 0.749 74 L CB -0.492 41.461 42.059 -0.176 0.000 0.901 74 L HN -0.477 7.641 8.230 0.026 0.128 0.433 75 K N -2.880 117.643 120.400 0.206 0.000 2.155 75 K HA -0.203 4.222 4.320 0.175 0.000 0.203 75 K C 2.406 179.074 176.600 0.113 0.000 1.052 75 K CA 2.892 59.276 56.287 0.161 0.000 0.948 75 K CB -0.714 31.854 32.500 0.113 0.000 0.728 75 K HN 0.011 8.412 8.250 0.252 0.000 0.448 76 A N -0.117 122.754 122.820 0.085 0.000 1.929 76 A HA -0.216 4.137 4.320 0.055 0.000 0.216 76 A C 1.490 179.145 177.584 0.119 0.000 1.176 76 A CA 2.675 54.753 52.037 0.069 0.000 0.628 76 A CB -0.655 18.359 19.000 0.022 0.000 0.816 76 A HN -0.456 7.743 8.150 0.081 0.000 0.444 77 A N -1.122 121.755 122.820 0.095 0.000 1.873 77 A HA -0.389 3.989 4.320 0.096 0.000 0.215 77 A C 1.408 179.083 177.584 0.152 0.000 1.186 77 A CA 3.023 55.118 52.037 0.097 0.000 0.616 77 A CB -0.479 18.547 19.000 0.043 0.000 0.823 77 A HN 0.045 8.241 8.150 0.076 0.000 0.442 78 A N -1.724 121.190 122.820 0.157 0.000 1.948 78 A HA -0.410 4.099 4.320 0.313 0.000 0.220 78 A C 1.553 179.228 177.584 0.150 0.000 1.177 78 A CA 3.113 55.270 52.037 0.200 0.000 0.636 78 A CB -0.981 18.110 19.000 0.151 0.000 0.815 78 A HN 0.081 8.307 8.150 0.127 0.000 0.449 79 H N 0.496 119.592 119.070 0.043 0.000 2.293 79 H HA -0.317 4.226 4.556 -0.022 0.000 0.300 79 H C 1.893 177.215 175.328 -0.009 0.000 1.082 79 H CA 3.787 59.836 56.048 0.001 0.000 1.308 79 H CB 0.070 29.831 29.762 -0.002 0.000 1.375 79 H HN -0.407 7.888 8.280 0.228 0.122 0.495 80 A N -0.579 122.304 122.820 0.104 0.000 1.858 80 A HA -0.357 3.950 4.320 -0.022 0.000 0.216 80 A C 1.678 179.244 177.584 -0.030 0.000 1.190 80 A CA 2.893 54.949 52.037 0.032 0.000 0.617 80 A CB -0.679 18.380 19.000 0.097 0.000 0.827 80 A HN -0.396 7.880 8.150 0.211 0.000 0.443 81 F N -0.309 119.572 119.950 -0.115 0.000 2.171 81 F HA -0.326 4.085 4.527 -0.272 -0.048 0.300 81 F C 2.348 178.017 175.800 -0.218 0.000 1.090 81 F CA 2.113 60.000 58.000 -0.188 0.000 1.293 81 F CB 0.070 39.003 39.000 -0.111 0.000 1.013 81 F HN 0.432 8.749 8.300 0.209 0.108 0.486 82 E N -0.392 119.550 120.200 -0.431 0.000 2.153 82 E HA -0.313 3.626 4.350 -0.685 0.000 0.194 82 E C 0.978 177.328 176.600 -0.417 0.000 0.988 82 E CA 2.489 58.594 56.400 -0.492 0.000 0.811 82 E CB -0.292 29.228 29.700 -0.301 0.000 0.746 82 E HN 0.430 8.581 8.360 -0.161 0.113 0.466 83 S N -3.369 112.121 115.700 -0.350 0.000 2.710 83 S HA 0.063 4.380 4.470 -0.254 0.000 0.224 83 S C -0.806 173.652 174.600 -0.236 0.000 0.948 83 S CA 0.220 58.256 58.200 -0.273 0.000 0.949 83 S CB 0.117 63.163 63.200 -0.256 0.000 0.778 83 S HN -0.508 7.458 8.310 -0.324 0.150 0.498 84 N N -2.934 115.563 118.700 -0.339 0.000 2.965 84 N HA -0.310 4.156 4.740 -0.527 -0.043 0.232 84 N C -1.389 173.957 175.510 -0.273 0.000 0.913 84 N CA 1.928 54.773 53.050 -0.341 0.000 0.981 84 N CB -1.168 37.222 38.487 -0.163 0.000 1.077 84 N HN -0.107 7.777 8.380 -0.457 0.221 0.589 85 D N 0.522 120.815 120.400 -0.179 0.000 2.508 85 D HA 0.076 4.714 4.640 -0.002 0.000 0.224 85 D C -0.140 176.172 176.300 0.021 0.000 1.171 85 D CA 0.411 54.385 54.000 -0.044 0.000 1.006 85 D CB -0.875 39.921 40.800 -0.007 0.000 1.073 85 D HN -0.046 8.122 8.370 -0.193 0.086 0.513 86 H N 3.056 122.216 119.070 0.151 0.000 2.363 86 H HA -0.401 4.313 4.556 0.263 0.000 0.301 86 H C 1.719 177.090 175.328 0.073 0.000 1.074 86 H CA 4.505 60.651 56.048 0.163 0.000 1.354 86 H CB 0.492 30.332 29.762 0.131 0.000 1.397 86 H HN -0.384 7.941 8.280 0.117 0.025 0.516 87 E N 0.611 120.919 120.200 0.180 0.000 2.110 87 E HA -0.318 4.084 4.350 0.087 0.000 0.193 87 E C 2.008 178.650 176.600 0.070 0.000 0.988 87 E CA 2.647 59.106 56.400 0.099 0.000 0.804 87 E CB -0.896 28.850 29.700 0.077 0.000 0.745 87 E HN 0.412 8.888 8.360 0.194 0.000 0.458 88 L N -1.079 120.186 121.223 0.071 0.000 2.017 88 L HA -0.322 4.046 4.340 0.046 0.000 0.208 88 L C 2.162 179.064 176.870 0.053 0.000 1.073 88 L CA 2.341 57.215 54.840 0.057 0.000 0.745 88 L CB -0.616 41.480 42.059 0.060 0.000 0.894 88 L HN -0.171 8.106 8.230 0.079 0.000 0.432 89 A N -2.515 120.345 122.820 0.066 0.000 1.972 89 A HA -0.394 3.951 4.320 0.042 0.000 0.219 89 A C 2.164 179.750 177.584 0.003 0.000 1.169 89 A CA 2.816 54.877 52.037 0.039 0.000 0.635 89 A CB -0.629 18.396 19.000 0.042 0.000 0.810 89 A HN -0.586 7.617 8.150 0.089 0.000 0.446 90 Q N -0.615 119.191 119.800 0.012 0.000 2.084 90 Q HA -0.339 3.984 4.340 -0.027 0.000 0.202 90 Q C 2.563 178.563 176.000 0.001 0.000 0.978 90 Q CA 3.073 58.874 55.803 -0.004 0.000 0.844 90 Q CB 0.138 28.880 28.738 0.008 0.000 0.898 90 Q HN -0.178 8.042 8.270 0.039 0.073 0.426 91 A N -0.853 121.976 122.820 0.014 0.000 2.067 91 A HA -0.204 4.121 4.320 0.009 0.000 0.219 91 A C 1.968 179.557 177.584 0.008 0.000 1.158 91 A CA 2.766 54.810 52.037 0.012 0.000 0.661 91 A CB -0.816 18.195 19.000 0.019 0.000 0.801 91 A HN 0.150 8.236 8.150 0.024 0.079 0.452 92 I N -0.839 119.736 120.570 0.008 0.000 2.260 92 I HA -0.395 3.779 4.170 0.006 0.000 0.237 92 I C 1.774 177.885 176.117 -0.009 0.000 1.075 92 I CA 3.719 65.022 61.300 0.004 0.000 1.376 92 I CB 0.239 38.246 38.000 0.012 0.000 1.107 92 I HN -0.403 7.672 8.210 0.012 0.142 0.420 93 I N -0.669 119.888 120.570 -0.021 0.000 2.076 93 I HA -0.522 3.623 4.170 -0.041 0.000 0.237 93 I C 2.310 178.411 176.117 -0.026 0.000 1.059 93 I CA 2.133 63.411 61.300 -0.037 0.000 1.317 93 I CB -1.529 36.434 38.000 -0.062 0.000 1.037 93 I HN -0.118 8.080 8.210 -0.020 0.000 0.398 94 D N -1.657 118.729 120.400 -0.023 0.000 2.348 94 D HA -0.019 4.842 4.640 -0.014 -0.229 0.216 94 D C 2.079 178.376 176.300 -0.005 0.000 0.970 94 D CA 2.713 56.705 54.000 -0.014 0.000 0.889 94 D CB -0.231 40.561 40.800 -0.014 0.000 0.912 94 D HN -0.324 8.031 8.370 -0.026 0.000 0.524 95 G N -2.425 106.373 108.800 -0.004 0.000 2.484 95 G HA2 -0.146 3.815 3.960 0.002 0.000 0.218 95 G HA3 -0.146 4.083 3.960 0.002 -0.268 0.218 95 G C -0.396 174.505 174.900 0.001 0.000 1.130 95 G CA 0.751 45.851 45.100 0.001 0.000 0.784 95 G HN -0.471 7.645 8.290 -0.007 0.170 0.543 96 A N -0.322 122.497 122.820 -0.001 0.000 1.850 96 A HA -0.073 4.249 4.320 0.002 0.000 0.212 96 A C 0.132 177.719 177.584 0.004 0.000 1.208 96 A CA 1.097 53.135 52.037 0.001 0.000 0.609 96 A CB 1.207 20.206 19.000 -0.002 0.000 0.860 96 A HN -0.484 7.517 8.150 -0.005 0.146 0.448 97 N N -7.779 110.924 118.700 0.005 0.000 2.463 97 N HA -0.148 4.598 4.740 0.010 0.000 0.318 97 N C -1.311 174.209 175.510 0.016 0.000 1.555 97 N CA 0.164 53.221 53.050 0.011 0.000 3.056 97 N CB 0.550 39.044 38.487 0.013 0.000 1.689 97 N HN -0.631 7.750 8.380 0.001 0.000 1.139 98 I N 1.392 121.970 120.570 0.014 0.000 2.845 98 I HA -0.121 4.204 4.170 0.045 -0.128 0.296 98 I C -0.754 175.366 176.117 0.005 0.000 1.216 98 I CA 1.872 63.184 61.300 0.021 0.000 1.438 98 I CB -0.044 37.959 38.000 0.005 0.000 1.342 98 I HN -0.125 8.090 8.210 0.008 0.000 0.577 99 T N 3.286 117.851 114.554 0.018 0.000 2.812 99 T HA 0.389 4.717 4.350 -0.036 0.000 0.294 99 T C -2.052 172.606 174.700 -0.070 0.000 1.159 99 T CA -1.814 60.280 62.100 -0.011 0.000 1.008 99 T CB 2.987 71.868 68.868 0.022 0.000 1.289 99 T HN 0.177 8.454 8.240 0.062 0.000 0.514 100 L N -3.644 117.522 121.223 -0.096 0.000 2.482 100 L HA 0.539 4.693 4.340 -0.309 0.000 0.263 100 L C -2.080 174.776 176.870 -0.022 0.000 0.957 100 L CA -2.656 52.075 54.840 -0.181 0.000 0.836 100 L CB 3.973 45.873 42.059 -0.266 0.000 1.324 100 L HN 0.412 8.609 8.230 -0.056 0.000 0.406 101 P HA 0.135 4.889 4.420 0.018 -0.323 0.245 101 P C -0.354 176.935 177.300 -0.020 0.000 1.206 101 P CA 0.548 63.671 63.100 0.038 0.000 0.781 101 P CB 0.359 32.104 31.700 0.074 0.000 0.994 102 H N -1.418 117.620 119.070 -0.053 0.000 2.306 102 H HA -0.084 4.463 4.556 -0.015 0.000 0.307 102 H C 0.961 176.245 175.328 -0.073 0.000 1.061 102 H CA 3.385 59.399 56.048 -0.056 0.000 1.359 102 H CB 1.149 30.858 29.762 -0.088 0.000 1.407 102 H HN -0.109 8.166 8.280 0.112 0.072 0.517 103 G N -3.686 105.132 108.800 0.031 0.000 2.288 103 G HA2 -0.330 3.595 3.960 -0.059 0.000 0.205 103 G HA3 -0.330 3.616 3.960 -0.024 0.000 0.205 103 G C -2.498 172.363 174.900 -0.066 0.000 1.071 103 G CA -0.313 44.767 45.100 -0.033 0.000 0.788 103 G HN 0.161 8.453 8.290 0.003 0.000 0.491 104 A N -1.373 121.385 122.820 -0.104 0.000 2.356 104 A HA 0.418 4.643 4.320 -0.157 0.000 0.323 104 A C -0.981 176.464 177.584 -0.232 0.000 1.119 104 A CA -1.884 50.058 52.037 -0.158 0.000 0.790 104 A CB 2.847 21.763 19.000 -0.139 0.000 1.273 104 A HN -0.458 7.625 8.150 -0.112 0.000 0.452 105 L N -1.407 119.617 121.223 -0.330 0.000 2.477 105 L HA 0.087 4.263 4.340 -0.272 0.000 0.220 105 L C -0.029 176.747 176.870 -0.158 0.000 1.106 105 L CA 0.967 55.604 54.840 -0.337 0.000 0.851 105 L CB 0.020 41.644 42.059 -0.725 0.000 0.994 105 L HN 0.473 8.478 8.230 -0.374 0.000 0.462 106 T N -7.788 106.696 114.554 -0.116 0.000 3.144 106 T HA -0.058 4.299 4.350 0.012 0.000 0.249 106 T C -0.983 173.686 174.700 -0.052 0.000 1.089 106 T CA -0.062 62.020 62.100 -0.031 0.000 0.989 106 T CB 0.277 69.153 68.868 0.013 0.000 0.992 106 T HN -0.284 7.817 8.240 -0.149 0.050 0.540 107 E N -0.939 119.186 120.200 -0.125 0.000 2.390 107 E HA 0.959 5.548 4.350 -0.054 -0.271 0.277 107 E C -1.747 174.726 176.600 -0.212 0.000 0.939 107 E CA -1.418 54.886 56.400 -0.159 0.000 0.769 107 E CB 4.900 34.417 29.700 -0.305 0.000 1.251 107 E HN -0.505 7.672 8.360 -0.154 0.090 0.450 108 C N -1.970 117.232 119.300 -0.163 0.000 3.006 108 C HA 0.248 4.537 4.460 -0.286 0.000 0.359 108 C C -2.180 172.853 174.990 0.072 0.000 1.103 108 C CA -1.100 57.825 59.018 -0.155 0.000 1.286 108 C CB 3.715 31.400 27.740 -0.091 0.000 1.694 108 C HN 0.445 8.664 8.230 -0.019 0.000 0.511 109 Y N 2.000 122.320 120.300 0.033 0.000 2.328 109 Y HA 0.561 5.325 4.550 0.051 -0.183 0.336 109 Y C -1.029 174.889 175.900 0.029 0.000 0.960 109 Y CA -3.311 54.813 58.100 0.041 0.000 1.134 109 Y CB 1.479 39.966 38.460 0.045 0.000 1.166 109 Y HN 0.419 8.626 8.280 -0.121 0.000 0.464 110 D N 2.057 122.573 120.400 0.194 0.000 2.253 110 D HA 0.188 4.880 4.640 0.085 0.000 0.249 110 D C 1.170 177.509 176.300 0.065 0.000 1.049 110 D CA -2.236 51.825 54.000 0.102 0.000 0.929 110 D CB 2.948 43.801 40.800 0.089 0.000 1.176 110 D HN 0.310 8.677 8.370 0.205 0.126 0.437 111 E N 3.768 123.993 120.200 0.042 0.000 2.265 111 E HA -0.221 4.150 4.350 0.035 0.000 0.196 111 E C -0.035 176.567 176.600 0.004 0.000 0.996 111 E CA 2.160 58.576 56.400 0.026 0.000 0.832 111 E CB -0.635 29.076 29.700 0.019 0.000 0.756 111 E HN 0.501 8.884 8.360 0.039 0.000 0.491 112 L N -2.030 119.189 121.223 -0.008 0.000 2.610 112 L HA -0.028 4.295 4.340 -0.030 0.000 0.232 112 L C 0.917 177.748 176.870 -0.065 0.000 1.149 112 L CA -0.029 54.789 54.840 -0.036 0.000 0.872 112 L CB 0.093 42.126 42.059 -0.043 0.000 0.992 112 L HN -0.595 7.846 8.230 0.002 -0.210 0.447 113 G N -2.233 106.536 108.800 -0.051 0.000 2.140 113 G HA2 -0.366 3.564 3.960 -0.050 0.000 0.211 113 G HA3 -0.366 3.541 3.960 -0.088 0.000 0.211 113 G C -1.040 173.790 174.900 -0.118 0.000 1.013 113 G CA -0.426 44.629 45.100 -0.075 0.000 0.705 113 G HN -0.063 8.015 8.290 -0.019 0.201 0.508 114 N N -0.072 118.578 118.700 -0.084 0.000 2.472 114 N HA 0.189 4.788 4.740 -0.235 0.000 0.289 114 N C -1.476 174.055 175.510 0.035 0.000 1.156 114 N CA -0.258 52.729 53.050 -0.104 0.000 0.940 114 N CB 2.405 40.832 38.487 -0.100 0.000 1.200 114 N HN -0.473 7.888 8.380 -0.032 0.000 0.511 115 R N -1.345 119.203 120.500 0.080 0.000 2.621 115 R HA 0.717 5.513 4.340 0.432 -0.197 0.284 115 R C -1.989 174.322 176.300 0.018 0.000 0.998 115 R CA -0.973 55.244 56.100 0.195 0.000 0.895 115 R CB 3.038 33.373 30.300 0.059 0.000 1.195 115 R HN 0.216 8.558 8.270 0.121 0.000 0.450 116 Y N 1.558 121.944 120.300 0.143 0.000 2.364 116 Y HA 0.212 4.784 4.550 0.037 0.000 0.340 116 Y C -1.317 174.599 175.900 0.027 0.000 0.975 116 Y CA -0.864 57.233 58.100 -0.005 0.000 1.089 116 Y CB 3.329 41.626 38.460 -0.273 0.000 1.192 116 Y HN 0.814 9.214 8.280 0.377 0.106 0.454 117 Q N 2.624 122.554 119.800 0.216 0.000 2.325 117 Q HA 0.389 4.922 4.340 0.110 -0.127 0.270 117 Q C -1.663 174.459 176.000 0.204 0.000 1.020 117 Q CA -1.440 54.463 55.803 0.167 0.000 0.785 117 Q CB 2.358 31.190 28.738 0.157 0.000 1.259 117 Q HN 0.356 8.771 8.270 0.242 0.000 0.452 118 L N 6.076 127.387 121.223 0.146 0.000 2.272 118 L HA 0.491 4.976 4.340 0.241 0.000 0.289 118 L C -3.102 173.812 176.870 0.072 0.000 1.032 118 L CA -3.451 51.483 54.840 0.157 0.000 0.810 118 L CB 2.620 44.760 42.059 0.136 0.000 1.205 118 L HN 0.811 9.011 8.230 0.095 0.086 0.422 119 P HA 0.171 4.493 4.420 -0.403 -0.144 0.274 119 P C 0.765 177.996 177.300 -0.114 0.000 1.237 119 P CA -0.987 61.817 63.100 -0.494 0.000 0.793 119 P CB 0.949 31.833 31.700 -1.360 0.000 0.977 120 V N -1.821 118.173 119.914 0.133 0.000 2.913 120 V HA -0.308 3.900 4.120 0.146 0.000 0.260 120 V C 0.806 176.982 176.094 0.137 0.000 1.098 120 V CA 3.191 65.636 62.300 0.241 0.000 1.121 120 V CB -0.428 31.622 31.823 0.377 0.000 0.714 120 V HN 0.090 8.500 8.190 0.367 0.000 0.487 121 Y N -3.105 117.147 120.300 -0.080 0.000 2.483 121 Y HA -0.168 4.402 4.550 0.033 0.000 0.291 121 Y C 0.529 176.397 175.900 -0.053 0.000 1.143 121 Y CA 0.969 59.032 58.100 -0.060 0.000 1.289 121 Y CB -0.909 37.446 38.460 -0.174 0.000 0.983 121 Y HN -0.116 8.229 8.280 0.215 0.064 0.556 122 C N -1.314 117.531 119.300 -0.757 0.000 2.906 122 C HA 0.115 4.180 4.460 -0.658 0.000 0.274 122 C C -0.350 174.484 174.990 -0.261 0.000 1.257 122 C CA -0.271 58.347 59.018 -0.667 0.000 1.695 122 C CB 0.841 28.117 27.740 -0.775 0.000 1.958 122 C HN -0.474 7.372 8.230 -0.536 0.063 0.619 123 L N -1.111 120.026 121.223 -0.144 0.000 2.598 123 L HA 0.309 4.598 4.340 -0.083 0.000 0.205 123 L C -0.802 176.046 176.870 -0.037 0.000 1.054 123 L CA 0.111 54.915 54.840 -0.061 0.000 0.934 123 L CB 2.086 44.157 42.059 0.019 0.000 1.704 123 L HN -0.127 7.838 8.230 -0.130 0.187 0.491 124 A N -1.942 120.882 122.820 0.007 0.000 2.385 124 A HA 0.509 4.827 4.320 -0.004 0.000 0.290 124 A C -2.433 175.182 177.584 0.051 0.000 1.094 124 A CA -1.907 50.144 52.037 0.022 0.000 0.729 124 A CB 1.242 20.264 19.000 0.037 0.000 1.194 124 A HN -0.035 8.019 8.150 0.026 0.111 0.442 125 P HA 0.399 4.870 4.420 0.086 0.000 0.266 125 P C -1.730 175.587 177.300 0.029 0.000 1.561 125 P CA -0.477 62.653 63.100 0.050 0.000 1.089 125 P CB -0.475 31.247 31.700 0.036 0.000 1.534 126 P HA -0.049 4.367 4.420 -0.007 0.000 0.220 126 P C 0.239 177.528 177.300 -0.018 0.000 1.152 126 P CA 1.049 64.145 63.100 -0.005 0.000 0.812 126 P CB -0.190 31.504 31.700 -0.011 0.000 0.792 127 I N -4.839 115.722 120.570 -0.015 0.000 2.967 127 I HA 0.108 4.234 4.170 -0.073 0.000 0.284 127 I C -1.042 175.050 176.117 -0.041 0.000 1.145 127 I CA -0.942 60.327 61.300 -0.052 0.000 1.704 127 I CB -2.922 35.028 38.000 -0.083 0.000 1.385 127 I HN -0.090 8.124 8.210 0.007 0.000 0.673 128 N N 3.192 121.880 118.700 -0.018 0.000 2.529 128 N HA 0.094 4.832 4.740 -0.003 0.000 0.231 128 N C 0.113 175.614 175.510 -0.015 0.000 1.072 128 N CA 1.649 54.699 53.050 -0.001 0.000 0.854 128 N CB 1.467 39.974 38.487 0.034 0.000 1.465 128 N HN 0.005 8.264 8.380 -0.019 0.109 0.452 129 M N -0.822 118.766 119.600 -0.020 0.000 2.412 129 M HA 0.023 4.494 4.480 -0.016 0.000 0.263 129 M C 0.671 176.947 176.300 -0.040 0.000 1.122 129 M CA 1.008 56.294 55.300 -0.023 0.000 1.179 129 M CB 1.967 34.557 32.600 -0.017 0.000 1.335 129 M HN -0.707 7.571 8.290 -0.019 0.000 0.465 130 I N -5.193 115.344 120.570 -0.054 0.000 4.781 130 I HA -0.531 3.582 4.170 -0.093 0.000 0.042 130 I C -0.276 175.798 176.117 -0.072 0.000 0.631 130 I CA 2.224 63.476 61.300 -0.080 0.000 0.598 130 I CB -2.214 35.729 38.000 -0.095 0.000 0.578 130 I HN -0.236 7.945 8.210 -0.048 0.000 0.154 131 E N 3.488 123.654 120.200 -0.056 0.000 1.999 131 E HA -0.034 4.285 4.350 -0.053 0.000 0.296 131 E C -0.623 175.959 176.600 -0.031 0.000 1.187 131 E CA -0.220 56.154 56.400 -0.044 0.000 1.229 131 E CB -1.089 28.592 29.700 -0.032 0.000 1.131 131 E HN -0.176 8.098 8.360 -0.051 0.056 0.478 132 E N 2.481 122.661 120.200 -0.034 0.000 2.330 132 E HA 0.074 4.412 4.350 -0.019 0.000 0.256 132 E C -0.189 176.400 176.600 -0.019 0.000 1.146 132 E CA -1.958 54.427 56.400 -0.024 0.000 0.945 132 E CB 1.187 30.872 29.700 -0.025 0.000 1.182 132 E HN 0.019 8.288 8.360 -0.044 0.065 0.480 133 K N 0.632 121.024 120.400 -0.014 0.000 2.627 133 K HA 0.023 4.542 4.320 -0.008 -0.204 0.212 133 K C 0.557 177.152 176.600 -0.009 0.000 1.041 133 K CA 0.703 56.985 56.287 -0.009 0.000 1.205 133 K CB -0.637 31.859 32.500 -0.006 0.000 0.936 133 K HN 0.351 8.593 8.250 -0.013 0.000 0.489 134 S N -3.025 112.667 115.700 -0.013 0.000 2.496 134 S HA -0.052 4.413 4.470 -0.008 0.000 0.224 134 S C 0.351 174.947 174.600 -0.006 0.000 0.996 134 S CA 1.212 59.405 58.200 -0.011 0.000 0.927 134 S CB 0.256 63.445 63.200 -0.018 0.000 0.774 134 S HN -0.125 8.043 8.310 -0.018 0.130 0.524 135 D N -0.685 119.710 120.400 -0.007 0.000 1.810 135 D HA -0.016 4.628 4.640 0.006 0.000 0.468 135 D C -0.648 175.653 176.300 0.002 0.000 1.071 135 D CA 0.667 54.668 54.000 0.002 0.000 1.103 135 D CB 1.866 42.671 40.800 0.007 0.000 1.846 135 D HN -0.738 7.583 8.370 -0.012 0.041 0.522 136 I N 1.529 122.095 120.570 -0.006 0.000 2.648 136 I HA -0.054 4.118 4.170 0.003 0.000 0.284 136 I C 0.190 176.306 176.117 -0.002 0.000 1.153 136 I CA 0.060 61.357 61.300 -0.004 0.000 1.426 136 I CB -0.199 37.794 38.000 -0.012 0.000 1.381 136 I HN -0.398 7.803 8.210 -0.015 0.000 0.571 137 E N 6.599 126.800 120.200 0.001 0.000 3.454 137 E HA 0.172 4.522 4.350 -0.000 0.000 0.208 137 E C -0.607 175.994 176.600 0.002 0.000 1.153 137 E CA 0.572 56.973 56.400 0.001 0.000 1.553 137 E CB 1.697 31.398 29.700 0.003 0.000 1.423 137 E HN 0.574 8.936 8.360 0.004 0.000 0.662 138 T N 1.706 116.263 114.554 0.004 0.000 3.348 138 T HA 0.195 4.547 4.350 0.004 0.000 0.328 138 T C -1.090 173.615 174.700 0.007 0.000 0.913 138 T CA 0.497 62.600 62.100 0.005 0.000 1.043 138 T CB 1.097 69.968 68.868 0.005 0.000 1.021 138 T HN -0.072 8.171 8.240 0.006 0.000 0.461 139 L N 7.802 129.029 121.223 0.007 0.000 2.399 139 L HA 0.078 4.425 4.340 0.012 0.000 0.257 139 L C -0.740 176.135 176.870 0.009 0.000 1.236 139 L CA -0.091 54.755 54.840 0.010 0.000 1.144 139 L CB -0.554 41.512 42.059 0.011 0.000 1.379 139 L HN 0.437 8.671 8.230 0.006 0.000 0.414 140 D N 4.127 124.532 120.400 0.008 0.000 2.380 140 D HA 0.049 4.693 4.640 0.007 0.000 0.212 140 D C -0.044 176.261 176.300 0.008 0.000 1.021 140 D CA 0.845 54.849 54.000 0.007 0.000 0.884 140 D CB 1.398 42.202 40.800 0.006 0.000 1.001 140 D HN -0.040 8.298 8.370 0.009 0.037 0.506 141 I N 0.000 120.575 120.570 0.009 0.000 2.984 141 I HA 0.000 4.175 4.170 0.008 0.000 0.288 141 I CA 0.000 61.305 61.300 0.009 0.000 1.566 141 I CB 0.000 38.005 38.000 0.008 0.000 1.214 141 I HN 0.000 8.216 8.210 0.010 0.000 0.494