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 1slu_1_A DATA FIRST_RESID 10 DATA SEQUENCE IAPYPQAEKG MKRQVIQLTP QEDESTLKVE LLIGQTLEVD cNLHRLGGKL DATA SEQUENCE ENKTLEGWGY DYYVFDKVSS PVSTMMHcPD XXKEKKFVTA YLGDAGMLRY DATA SEQUENCE NSKLPIVVYT PDNVDVKYRV WKAEEKIDNA VVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I C 0.000 176.163 176.117 0.076 0.000 1.063 10 I CA 0.000 61.344 61.300 0.073 0.000 1.566 10 I CB 0.000 38.023 38.000 0.038 0.000 1.214 11 A N 0.876 123.730 122.820 0.057 0.000 2.643 11 A HA 0.658 4.977 4.320 -0.002 0.000 0.134 11 A C -1.879 175.562 177.584 -0.238 0.000 1.483 11 A CA 1.056 53.050 52.037 -0.072 0.000 2.373 11 A CB -1.089 17.868 19.000 -0.072 0.000 2.418 11 A HN 1.173 9.323 8.150 0.000 0.000 1.040 12 P HA 0.246 4.666 4.420 0.000 0.000 0.239 12 P C -0.445 176.555 177.300 -0.499 0.000 1.188 12 P CA 0.299 62.959 63.100 -0.732 0.000 0.794 12 P CB -0.111 30.558 31.700 -1.719 0.000 0.937 13 Y N 2.683 122.826 120.300 -0.261 0.000 2.717 13 Y HA 0.052 4.601 4.550 -0.002 0.000 0.330 13 Y C -1.112 174.710 175.900 -0.129 0.000 1.217 13 Y CA -2.186 55.807 58.100 -0.179 0.000 1.506 13 Y CB -1.111 37.301 38.460 -0.079 0.000 1.268 13 Y HN 0.098 8.378 8.280 0.000 0.000 0.561 14 P HA 0.040 4.460 4.420 0.000 0.000 0.273 14 P C -0.989 176.355 177.300 0.073 0.000 1.250 14 P CA -0.358 62.711 63.100 -0.050 0.000 0.793 14 P CB 0.939 32.525 31.700 -0.191 0.000 1.011 15 Q N -0.541 119.291 119.800 0.052 0.000 2.193 15 Q HA 0.559 4.897 4.340 -0.002 0.000 0.246 15 Q C -0.129 175.952 176.000 0.136 0.000 0.959 15 Q CA -0.970 54.906 55.803 0.121 0.000 0.904 15 Q CB 1.278 30.052 28.738 0.061 0.000 1.238 15 Q HN 0.536 8.806 8.270 0.000 0.000 0.469 16 A N 1.779 124.723 122.820 0.208 0.000 2.488 16 A HA 0.097 4.416 4.320 -0.002 0.000 0.249 16 A C -0.010 177.625 177.584 0.085 0.000 1.083 16 A CA -0.150 52.006 52.037 0.197 0.000 0.768 16 A CB 0.074 19.206 19.000 0.220 0.000 1.017 16 A HN 0.689 8.839 8.150 0.000 0.000 0.496 17 E N 1.220 121.449 120.200 0.049 0.000 2.569 17 E HA 0.343 4.692 4.350 -0.002 0.000 0.258 17 E C 0.823 177.445 176.600 0.037 0.000 1.390 17 E CA 0.240 56.655 56.400 0.026 0.000 1.049 17 E CB 0.165 29.870 29.700 0.008 0.000 1.009 17 E HN 0.713 9.073 8.360 0.000 0.000 0.580 18 K N 0.594 121.009 120.400 0.025 0.000 2.412 18 K HA 0.294 4.612 4.320 -0.002 0.000 0.284 18 K C 0.869 177.488 176.600 0.031 0.000 1.046 18 K CA 0.453 56.756 56.287 0.026 0.000 0.999 18 K CB -0.514 31.997 32.500 0.017 0.000 0.941 18 K HN 0.784 9.034 8.250 0.000 0.000 0.474 19 G N 0.866 109.688 108.800 0.037 0.000 2.213 19 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.236 19 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.236 19 G C 0.424 175.359 174.900 0.058 0.000 0.991 19 G CA 0.438 45.563 45.100 0.041 0.000 0.629 19 G HN 0.664 8.954 8.290 0.000 0.000 0.517 20 M N -0.132 119.511 119.600 0.072 0.000 2.811 20 M HA 0.668 5.146 4.480 -0.002 0.000 0.303 20 M C 0.041 176.405 176.300 0.107 0.000 1.227 20 M CA -0.726 54.637 55.300 0.105 0.000 0.874 20 M CB 2.097 34.778 32.600 0.135 0.000 1.681 20 M HN 0.307 8.597 8.290 0.000 0.000 0.500 21 K N 0.186 120.659 120.400 0.122 0.000 2.532 21 K HA 0.607 4.926 4.320 -0.002 0.000 0.265 21 K C -1.413 175.199 176.600 0.020 0.000 0.948 21 K CA -1.072 55.259 56.287 0.073 0.000 0.842 21 K CB 2.387 34.911 32.500 0.040 0.000 1.392 21 K HN 0.595 8.845 8.250 0.000 0.000 0.436 22 R N 1.927 122.375 120.500 -0.085 0.000 2.265 22 R HA 0.192 4.531 4.340 -0.002 0.000 0.319 22 R C -0.944 175.193 176.300 -0.272 0.000 1.006 22 R CA -0.224 55.649 56.100 -0.379 0.000 0.880 22 R CB 1.099 31.164 30.300 -0.392 0.000 1.077 22 R HN 0.715 8.985 8.270 0.000 0.000 0.454 23 Q N 2.618 122.232 119.800 -0.310 0.000 2.353 23 Q HA 0.473 4.812 4.340 -0.002 0.000 0.268 23 Q C -1.308 174.558 176.000 -0.224 0.000 1.045 23 Q CA -1.043 54.647 55.803 -0.189 0.000 0.811 23 Q CB 3.051 31.725 28.738 -0.107 0.000 1.305 23 Q HN 0.339 8.608 8.270 0.000 0.000 0.447 24 V N 3.218 123.028 119.914 -0.172 0.000 2.735 24 V HA 0.562 4.681 4.120 -0.002 0.000 0.310 24 V C -0.646 175.358 176.094 -0.150 0.000 1.061 24 V CA -0.670 61.519 62.300 -0.187 0.000 0.913 24 V CB 2.015 33.730 31.823 -0.180 0.000 1.005 24 V HN 0.649 8.839 8.190 0.000 0.000 0.428 25 I N 3.452 123.896 120.570 -0.208 0.000 2.465 25 I HA 0.508 4.676 4.170 -0.002 0.000 0.291 25 I C -0.438 175.518 176.117 -0.269 0.000 1.014 25 I CA -0.365 60.769 61.300 -0.277 0.000 1.093 25 I CB 1.932 39.610 38.000 -0.537 0.000 1.267 25 I HN 0.614 8.824 8.210 0.000 0.000 0.431 26 Q N 6.761 126.442 119.800 -0.199 0.000 2.339 26 Q HA 0.538 4.876 4.340 -0.002 0.000 0.268 26 Q C -1.542 174.368 176.000 -0.150 0.000 1.027 26 Q CA -0.622 55.088 55.803 -0.156 0.000 0.759 26 Q CB 1.468 30.157 28.738 -0.082 0.000 1.244 26 Q HN 0.604 8.874 8.270 0.000 0.000 0.464 27 L N 2.347 123.438 121.223 -0.220 0.000 2.395 27 L HA 0.390 4.729 4.340 -0.002 0.000 0.269 27 L C 0.278 177.141 176.870 -0.013 0.000 1.133 27 L CA -0.439 54.279 54.840 -0.205 0.000 0.812 27 L CB 1.260 42.958 42.059 -0.603 0.000 1.125 27 L HN 0.559 8.789 8.230 0.000 0.000 0.452 28 T N 2.873 117.496 114.554 0.116 0.000 2.832 28 T HA 0.235 4.584 4.350 -0.002 0.000 0.296 28 T C -2.301 172.520 174.700 0.202 0.000 0.968 28 T CA -0.986 61.195 62.100 0.135 0.000 1.107 28 T CB 0.920 69.864 68.868 0.126 0.000 0.916 28 T HN 0.320 8.560 8.240 0.000 0.000 0.517 29 P HA 0.145 4.565 4.420 0.000 0.000 0.268 29 P C -0.268 177.079 177.300 0.078 0.000 1.204 29 P CA -0.203 62.970 63.100 0.123 0.000 0.768 29 P CB 0.525 32.268 31.700 0.071 0.000 0.842 30 Q N 1.563 121.385 119.800 0.036 0.000 2.445 30 Q HA 0.233 4.572 4.340 -0.002 0.000 0.281 30 Q C 1.057 177.036 176.000 -0.034 0.000 1.101 30 Q CA -0.730 55.048 55.803 -0.042 0.000 0.833 30 Q CB 1.191 29.822 28.738 -0.178 0.000 1.416 30 Q HN 0.435 8.705 8.270 0.000 0.000 0.451 31 E N 0.433 120.609 120.200 -0.040 0.000 2.110 31 E HA -0.180 4.168 4.350 -0.002 0.000 0.193 31 E C -0.326 176.256 176.600 -0.030 0.000 0.988 31 E CA 1.273 57.657 56.400 -0.027 0.000 0.804 31 E CB 0.308 29.993 29.700 -0.025 0.000 0.745 31 E HN 0.408 8.768 8.360 0.000 0.000 0.458 32 D N -0.643 119.725 120.400 -0.054 0.000 2.328 32 D HA 0.062 4.701 4.640 -0.002 0.000 0.243 32 D C -0.600 175.652 176.300 -0.080 0.000 1.324 32 D CA -0.096 53.877 54.000 -0.047 0.000 0.966 32 D CB 0.657 41.437 40.800 -0.034 0.000 1.324 32 D HN -0.128 8.242 8.370 0.000 0.000 0.549 33 E N 0.737 120.898 120.200 -0.065 0.000 2.526 33 E HA -0.016 4.333 4.350 -0.002 0.000 0.198 33 E C 0.991 177.582 176.600 -0.015 0.000 1.091 33 E CA 0.215 56.567 56.400 -0.080 0.000 0.880 33 E CB 0.289 30.019 29.700 0.050 0.000 0.873 33 E HN 0.327 8.687 8.360 0.000 0.000 0.527 34 S N 0.348 116.040 115.700 -0.013 0.000 2.406 34 S HA -0.083 4.385 4.470 -0.002 0.000 0.224 34 S C 1.871 176.473 174.600 0.004 0.000 1.030 34 S CA 1.058 59.263 58.200 0.008 0.000 0.958 34 S CB 0.009 63.213 63.200 0.006 0.000 0.811 34 S HN 0.359 8.669 8.310 0.000 0.000 0.489 35 T N 0.805 115.349 114.554 -0.017 0.000 3.332 35 T HA 0.595 4.943 4.350 -0.002 0.000 0.246 35 T C -0.103 174.591 174.700 -0.011 0.000 0.943 35 T CA -0.211 61.885 62.100 -0.007 0.000 0.922 35 T CB -0.719 68.142 68.868 -0.011 0.000 1.086 35 T HN 0.103 8.343 8.240 0.000 0.000 0.590 36 L N -0.050 121.169 121.223 -0.006 0.000 2.434 36 L HA 0.675 5.014 4.340 -0.002 0.000 0.260 36 L C -0.484 176.472 176.870 0.142 0.000 0.983 36 L CA -1.040 53.807 54.840 0.012 0.000 0.820 36 L CB 2.752 44.654 42.059 -0.261 0.000 1.361 36 L HN 0.047 8.277 8.230 0.000 0.000 0.410 37 K N 0.787 121.328 120.400 0.236 0.000 2.495 37 K HA 0.785 5.104 4.320 -0.002 0.000 0.268 37 K C -1.790 174.995 176.600 0.309 0.000 1.008 37 K CA -0.813 55.604 56.287 0.217 0.000 0.882 37 K CB 3.123 35.668 32.500 0.076 0.000 1.443 37 K HN 0.182 8.432 8.250 0.000 0.000 0.447 38 V N 1.210 121.231 119.914 0.179 0.000 2.531 38 V HA 0.266 4.385 4.120 -0.002 0.000 0.301 38 V C -0.879 175.282 176.094 0.111 0.000 1.034 38 V CA -0.725 61.682 62.300 0.178 0.000 0.865 38 V CB 1.671 33.482 31.823 -0.019 0.000 0.995 38 V HN 0.726 8.916 8.190 0.000 0.000 0.424 39 E N 4.760 125.105 120.200 0.242 0.000 2.133 39 E HA 0.513 4.861 4.350 -0.002 0.000 0.274 39 E C -1.208 175.474 176.600 0.135 0.000 0.930 39 E CA -0.616 55.881 56.400 0.161 0.000 0.770 39 E CB 1.229 31.156 29.700 0.378 0.000 1.104 39 E HN 0.617 8.977 8.360 0.000 0.000 0.403 40 L N 5.651 126.884 121.223 0.016 0.000 2.331 40 L HA 0.275 4.614 4.340 -0.002 0.000 0.278 40 L C -0.245 176.638 176.870 0.021 0.000 1.106 40 L CA -0.428 54.412 54.840 -0.001 0.000 0.824 40 L CB 0.560 42.545 42.059 -0.123 0.000 1.142 40 L HN 0.504 8.734 8.230 0.000 0.000 0.443 41 L N 5.975 127.243 121.223 0.076 0.000 2.337 41 L HA 0.490 4.829 4.340 -0.002 0.000 0.269 41 L C -0.368 176.612 176.870 0.184 0.000 1.018 41 L CA -0.145 54.780 54.840 0.143 0.000 0.876 41 L CB 0.916 43.109 42.059 0.223 0.000 1.236 41 L HN 0.514 8.744 8.230 0.000 0.000 0.436 42 I N 2.371 122.927 120.570 -0.023 0.000 2.336 42 I HA 0.745 4.914 4.170 -0.002 0.000 0.292 42 I C 0.700 176.649 176.117 -0.280 0.000 0.991 42 I CA -0.154 61.044 61.300 -0.170 0.000 1.227 42 I CB 1.606 39.244 38.000 -0.603 0.000 1.366 42 I HN 0.679 8.889 8.210 0.000 0.000 0.466 43 G N 5.155 113.815 108.800 -0.234 0.000 2.435 43 G HA2 0.454 4.413 3.960 -0.002 0.000 0.296 43 G HA3 0.454 4.413 3.960 -0.002 0.000 0.296 43 G C -1.844 172.880 174.900 -0.294 0.000 1.240 43 G CA -0.460 44.321 45.100 -0.533 0.000 0.872 43 G HN 0.465 8.755 8.290 0.000 0.000 0.480 44 Q N -0.966 118.604 119.800 -0.385 0.000 2.456 44 Q HA 0.601 4.940 4.340 -0.002 0.000 0.284 44 Q C -1.445 174.570 176.000 0.026 0.000 1.061 44 Q CA -0.768 55.014 55.803 -0.034 0.000 0.799 44 Q CB 2.602 31.335 28.738 -0.008 0.000 1.445 44 Q HN 0.381 8.651 8.270 0.000 0.000 0.411 45 T N 2.198 116.845 114.554 0.155 0.000 2.738 45 T HA 0.513 4.862 4.350 -0.002 0.000 0.298 45 T C -0.514 174.217 174.700 0.051 0.000 0.962 45 T CA -0.140 62.045 62.100 0.141 0.000 0.972 45 T CB -0.083 68.872 68.868 0.144 0.000 0.928 45 T HN 0.233 8.473 8.240 0.000 0.000 0.474 46 L N 2.384 123.612 121.223 0.010 0.000 2.279 46 L HA 0.572 4.911 4.340 -0.002 0.000 0.262 46 L C 0.224 177.070 176.870 -0.040 0.000 1.019 46 L CA -1.191 53.638 54.840 -0.018 0.000 0.823 46 L CB 1.885 43.919 42.059 -0.040 0.000 1.358 46 L HN 0.444 8.674 8.230 0.000 0.000 0.432 47 E N 1.345 121.517 120.200 -0.046 0.000 2.134 47 E HA 0.471 4.820 4.350 -0.002 0.000 0.278 47 E C -1.116 175.420 176.600 -0.106 0.000 0.959 47 E CA -0.425 55.942 56.400 -0.055 0.000 0.783 47 E CB 2.023 31.707 29.700 -0.028 0.000 1.095 47 E HN 0.364 8.724 8.360 0.000 0.000 0.399 48 V N -0.353 119.465 119.914 -0.159 0.000 3.102 48 V HA 0.505 4.624 4.120 -0.002 0.000 0.312 48 V C -0.545 175.454 176.094 -0.159 0.000 1.135 48 V CA -1.191 60.932 62.300 -0.294 0.000 1.022 48 V CB 1.982 33.385 31.823 -0.700 0.000 1.056 48 V HN 0.621 8.811 8.190 0.000 0.000 0.436 49 D N 0.164 120.511 120.400 -0.089 0.000 2.511 49 D HA 0.210 4.849 4.640 -0.002 0.000 0.276 49 D C 1.360 177.702 176.300 0.071 0.000 1.220 49 D CA 0.077 54.096 54.000 0.032 0.000 1.077 49 D CB 0.565 41.417 40.800 0.088 0.000 1.126 49 D HN 1.019 9.389 8.370 0.000 0.000 0.583 50 c N -1.287 117.361 118.600 0.079 0.000 2.413 50 c HA -0.020 4.549 4.570 -0.002 0.000 0.292 50 c C 0.585 174.738 174.090 0.105 0.000 1.435 50 c CA -0.539 55.836 56.329 0.077 0.000 1.791 50 c CB -1.638 40.909 42.510 0.061 0.000 1.784 50 c HN 0.340 8.570 8.230 0.000 0.000 0.548 51 N N 1.087 119.887 118.700 0.167 0.000 2.424 51 N HA 0.317 5.056 4.740 -0.002 0.000 0.257 51 N C -0.498 175.136 175.510 0.205 0.000 1.250 51 N CA -0.111 53.015 53.050 0.126 0.000 0.946 51 N CB 0.568 39.069 38.487 0.022 0.000 1.175 51 N HN 0.456 8.836 8.380 0.000 0.000 0.477 52 L N 2.645 123.903 121.223 0.058 0.000 2.325 52 L HA 0.145 4.484 4.340 -0.002 0.000 0.284 52 L C -0.316 176.549 176.870 -0.009 0.000 1.089 52 L CA -0.117 54.764 54.840 0.069 0.000 0.836 52 L CB -0.223 41.842 42.059 0.009 0.000 1.184 52 L HN 0.321 8.551 8.230 0.000 0.000 0.444 53 H N 3.109 122.174 119.070 -0.008 0.000 2.459 53 H HA 0.552 5.107 4.556 -0.002 0.000 0.332 53 H C -0.529 174.790 175.328 -0.015 0.000 1.094 53 H CA -0.701 55.340 56.048 -0.012 0.000 1.224 53 H CB 1.179 30.933 29.762 -0.013 0.000 1.449 53 H HN 0.455 8.735 8.280 0.000 0.000 0.484 54 R N 2.630 123.171 120.500 0.068 0.000 2.575 54 R HA 0.476 4.815 4.340 -0.002 0.000 0.293 54 R C -1.283 175.048 176.300 0.050 0.000 0.983 54 R CA -1.160 54.970 56.100 0.049 0.000 0.887 54 R CB 1.741 32.062 30.300 0.035 0.000 1.184 54 R HN 0.290 8.560 8.270 0.000 0.000 0.445 55 L N 1.412 122.662 121.223 0.046 0.000 2.453 55 L HA 0.532 4.871 4.340 -0.002 0.000 0.261 55 L C 0.285 177.220 176.870 0.107 0.000 1.179 55 L CA 0.485 55.363 54.840 0.064 0.000 0.813 55 L CB 1.305 43.388 42.059 0.040 0.000 1.110 55 L HN 0.887 9.117 8.230 0.000 0.000 0.466 56 G N 0.271 109.137 108.800 0.111 0.000 2.471 56 G HA2 0.701 4.660 3.960 -0.002 0.000 0.332 56 G HA3 0.701 4.660 3.960 -0.002 0.000 0.332 56 G C -0.654 174.328 174.900 0.137 0.000 1.176 56 G CA -0.202 44.964 45.100 0.109 0.000 0.949 56 G HN 1.144 9.434 8.290 0.000 0.000 0.488 57 G N -0.827 108.012 108.800 0.065 0.000 2.326 57 G HA2 0.380 4.339 3.960 -0.002 0.000 0.413 57 G HA3 0.380 4.339 3.960 -0.002 0.000 0.413 57 G C -1.430 173.458 174.900 -0.020 0.000 1.444 57 G CA -0.659 44.344 45.100 -0.161 0.000 1.002 57 G HN 0.689 8.979 8.290 0.000 0.000 0.649 58 K N -0.437 119.839 120.400 -0.207 0.000 2.422 58 K HA 0.722 5.041 4.320 -0.002 0.000 0.251 58 K C -1.277 175.390 176.600 0.111 0.000 0.933 58 K CA -0.971 55.334 56.287 0.029 0.000 0.798 58 K CB 2.169 34.668 32.500 -0.001 0.000 1.238 58 K HN 0.604 8.854 8.250 0.000 0.000 0.428 59 L N 2.681 124.061 121.223 0.260 0.000 2.295 59 L HA 0.439 4.778 4.340 -0.002 0.000 0.285 59 L C -0.786 176.193 176.870 0.182 0.000 1.035 59 L CA 0.173 55.198 54.840 0.307 0.000 0.806 59 L CB 1.450 43.681 42.059 0.286 0.000 1.214 59 L HN 0.718 8.948 8.230 0.000 0.000 0.426 60 E N 3.460 123.762 120.200 0.169 0.000 2.238 60 E HA 0.276 4.624 4.350 -0.002 0.000 0.267 60 E C -1.294 175.325 176.600 0.032 0.000 0.887 60 E CA -0.826 55.621 56.400 0.079 0.000 0.769 60 E CB 1.354 31.070 29.700 0.026 0.000 1.187 60 E HN 0.610 8.970 8.360 0.000 0.000 0.416 61 N N 3.558 122.221 118.700 -0.062 0.000 2.426 61 N HA 0.238 4.977 4.740 -0.002 0.000 0.275 61 N C -1.443 173.846 175.510 -0.369 0.000 1.019 61 N CA -0.019 52.857 53.050 -0.290 0.000 0.941 61 N CB 0.945 39.329 38.487 -0.172 0.000 1.123 61 N HN 0.398 8.778 8.380 0.000 0.000 0.486 62 K N 0.907 120.917 120.400 -0.650 0.000 2.371 62 K HA 0.378 4.697 4.320 -0.002 0.000 0.251 62 K C -0.725 175.423 176.600 -0.753 0.000 0.934 62 K CA -0.801 55.054 56.287 -0.720 0.000 0.798 62 K CB 1.744 33.662 32.500 -0.970 0.000 1.204 62 K HN 0.539 8.789 8.250 0.000 0.000 0.427 63 T N -0.184 114.160 114.554 -0.349 0.000 2.795 63 T HA 0.330 4.679 4.350 -0.002 0.000 0.282 63 T C -0.212 174.544 174.700 0.093 0.000 0.980 63 T CA -0.895 61.146 62.100 -0.099 0.000 1.012 63 T CB 0.805 69.659 68.868 -0.024 0.000 0.936 63 T HN 0.253 8.493 8.240 0.000 0.000 0.457 64 L N 3.072 124.455 121.223 0.266 0.000 2.456 64 L HA 0.246 4.585 4.340 -0.002 0.000 0.277 64 L C 0.754 177.748 176.870 0.207 0.000 1.124 64 L CA 0.151 55.163 54.840 0.287 0.000 0.880 64 L CB -0.134 42.025 42.059 0.166 0.000 1.192 64 L HN 0.810 9.040 8.230 0.000 0.000 0.463 65 E N 3.784 124.090 120.200 0.176 0.000 2.413 65 E HA 0.243 4.592 4.350 -0.002 0.000 0.263 65 E C 1.126 177.827 176.600 0.170 0.000 1.015 65 E CA 0.783 57.262 56.400 0.131 0.000 0.916 65 E CB 0.345 30.096 29.700 0.086 0.000 0.947 65 E HN 0.905 9.265 8.360 0.000 0.000 0.440 66 G N 3.244 112.061 108.800 0.028 0.000 2.184 66 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.264 66 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.264 66 G C 0.207 174.854 174.900 -0.421 0.000 0.975 66 G CA 0.646 45.652 45.100 -0.155 0.000 0.642 66 G HN 0.714 9.004 8.290 0.000 0.000 0.536 67 W N -1.420 119.745 121.300 -0.225 0.000 3.231 67 W HA 0.450 5.109 4.660 -0.002 0.000 0.234 67 W C 1.808 178.154 176.519 -0.288 0.000 1.099 67 W CA 0.707 57.788 57.345 -0.440 0.000 1.467 67 W CB 0.091 29.065 29.460 -0.810 0.000 0.800 67 W HN 1.172 9.352 8.180 0.000 0.000 0.739 68 G N 0.298 109.176 108.800 0.131 0.000 2.160 68 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.244 68 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.244 68 G C -0.460 174.688 174.900 0.414 0.000 1.022 68 G CA 0.015 45.235 45.100 0.200 0.000 0.741 68 G HN 0.085 8.375 8.290 0.000 0.000 0.508 69 Y N 0.659 121.071 120.300 0.185 0.000 2.376 69 Y HA 0.575 5.124 4.550 -0.002 0.000 0.325 69 Y C 0.607 176.616 175.900 0.181 0.000 1.199 69 Y CA -2.051 56.161 58.100 0.186 0.000 1.206 69 Y CB 1.061 39.608 38.460 0.145 0.000 1.229 69 Y HN 0.111 8.391 8.280 0.000 0.000 0.480 70 D N 1.313 121.899 120.400 0.312 0.000 2.198 70 D HA 0.359 4.998 4.640 -0.002 0.000 0.247 70 D C -1.040 175.350 176.300 0.150 0.000 1.010 70 D CA -0.064 53.979 54.000 0.071 0.000 0.880 70 D CB 2.056 42.818 40.800 -0.064 0.000 1.209 70 D HN 0.509 8.879 8.370 0.000 0.000 0.451 71 Y N -1.301 118.892 120.300 -0.179 0.000 2.597 71 Y HA 0.636 5.185 4.550 -0.002 0.000 0.340 71 Y C -1.861 173.815 175.900 -0.372 0.000 1.097 71 Y CA -1.284 56.763 58.100 -0.088 0.000 1.037 71 Y CB 0.890 39.473 38.460 0.204 0.000 1.305 71 Y HN 0.182 8.462 8.280 0.000 0.000 0.463 72 Y N 0.806 121.305 120.300 0.332 0.000 2.409 72 Y HA 0.671 5.220 4.550 -0.002 0.000 0.343 72 Y C -0.900 175.215 175.900 0.358 0.000 0.973 72 Y CA -1.562 56.670 58.100 0.219 0.000 1.064 72 Y CB 2.318 40.850 38.460 0.120 0.000 1.207 72 Y HN 0.561 8.841 8.280 0.000 0.000 0.452 73 V N 4.712 124.848 119.914 0.370 0.000 2.349 73 V HA 0.234 4.353 4.120 -0.002 0.000 0.284 73 V C -0.983 175.291 176.094 0.300 0.000 1.014 73 V CA -0.817 61.683 62.300 0.334 0.000 0.826 73 V CB 0.772 32.715 31.823 0.201 0.000 1.009 73 V HN 0.595 8.785 8.190 0.000 0.000 0.431 74 F N 7.081 127.132 119.950 0.168 0.000 2.411 74 F HA 0.643 5.169 4.527 -0.002 0.000 0.355 74 F C 0.238 176.092 175.800 0.091 0.000 1.117 74 F CA -0.420 57.647 58.000 0.113 0.000 1.139 74 F CB 0.597 39.657 39.000 0.100 0.000 1.120 74 F HN 0.697 8.997 8.300 0.000 0.000 0.493 75 D N 3.670 123.757 120.400 -0.522 0.000 2.798 75 D HA 0.248 4.887 4.640 -0.002 0.000 0.308 75 D C -0.978 175.026 176.300 -0.494 0.000 1.187 75 D CA -0.747 53.006 54.000 -0.412 0.000 1.033 75 D CB 1.205 41.915 40.800 -0.150 0.000 1.445 75 D HN 0.526 8.896 8.370 0.000 0.000 0.550 76 K N -0.343 119.899 120.400 -0.264 0.000 3.071 76 K HA -0.104 4.215 4.320 -0.002 0.000 0.265 76 K C -0.327 176.153 176.600 -0.200 0.000 1.060 76 K CA 0.269 56.444 56.287 -0.187 0.000 0.767 76 K CB -1.778 30.635 32.500 -0.145 0.000 1.241 76 K HN 0.330 8.580 8.250 0.000 0.000 0.486 77 V N 1.399 121.184 119.914 -0.214 0.000 2.599 77 V HA 0.030 4.149 4.120 -0.002 0.000 0.300 77 V C 0.841 176.916 176.094 -0.031 0.000 1.034 77 V CA 0.280 62.514 62.300 -0.108 0.000 1.115 77 V CB 1.497 33.313 31.823 -0.012 0.000 0.934 77 V HN 0.298 8.488 8.190 0.000 0.000 0.485 78 S N 2.667 118.370 115.700 0.004 0.000 2.566 78 S HA 0.486 4.954 4.470 -0.002 0.000 0.298 78 S C -0.136 174.483 174.600 0.032 0.000 1.083 78 S CA -0.690 57.518 58.200 0.012 0.000 0.978 78 S CB 1.865 65.070 63.200 0.008 0.000 1.073 78 S HN 0.745 9.055 8.310 0.000 0.000 0.491 79 S N 3.050 118.767 115.700 0.027 0.000 2.573 79 S HA 0.212 4.681 4.470 -0.002 0.000 0.277 79 S C -2.218 172.406 174.600 0.040 0.000 1.346 79 S CA -0.625 57.597 58.200 0.036 0.000 1.034 79 S CB -0.398 62.821 63.200 0.030 0.000 0.879 79 S HN 0.452 8.762 8.310 0.000 0.000 0.528 80 P HA 0.081 4.501 4.420 0.000 0.000 0.266 80 P C -0.627 176.691 177.300 0.029 0.000 1.193 80 P CA -0.280 62.861 63.100 0.067 0.000 0.770 80 P CB 0.222 32.008 31.700 0.143 0.000 0.836 81 V N -0.111 119.797 119.914 -0.011 0.000 2.732 81 V HA 0.825 4.944 4.120 -0.002 0.000 0.310 81 V C -0.249 175.748 176.094 -0.162 0.000 1.053 81 V CA -0.415 61.847 62.300 -0.063 0.000 0.957 81 V CB 1.963 33.759 31.823 -0.045 0.000 1.018 81 V HN 0.478 8.668 8.190 0.000 0.000 0.452 82 S N 1.092 116.654 115.700 -0.230 0.000 2.661 82 S HA 0.729 5.198 4.470 -0.002 0.000 0.285 82 S C -0.132 174.336 174.600 -0.221 0.000 1.138 82 S CA -0.361 57.611 58.200 -0.380 0.000 0.855 82 S CB 2.056 64.828 63.200 -0.714 0.000 1.136 82 S HN 1.203 9.513 8.310 0.000 0.000 0.484 83 T N 0.148 114.584 114.554 -0.196 0.000 2.904 83 T HA 0.395 4.743 4.350 -0.002 0.000 0.290 83 T C 0.223 174.853 174.700 -0.117 0.000 1.018 83 T CA -0.612 61.417 62.100 -0.119 0.000 1.075 83 T CB 0.107 68.926 68.868 -0.083 0.000 0.986 83 T HN 0.394 8.634 8.240 0.000 0.000 0.523 84 M N 2.990 122.533 119.600 -0.094 0.000 3.568 84 M HA 0.277 4.756 4.480 -0.002 0.000 0.213 84 M C -0.065 176.167 176.300 -0.115 0.000 1.256 84 M CA -0.059 55.179 55.300 -0.103 0.000 1.418 84 M CB -1.232 31.313 32.600 -0.092 0.000 1.102 84 M HN 0.781 9.071 8.290 0.000 0.000 0.599 85 M N -1.763 117.779 119.600 -0.096 0.000 2.762 85 M HA 0.572 5.050 4.480 -0.002 0.000 0.306 85 M C -0.515 175.728 176.300 -0.095 0.000 1.223 85 M CA -0.670 54.579 55.300 -0.085 0.000 0.896 85 M CB 1.659 34.246 32.600 -0.021 0.000 1.684 85 M HN 0.048 8.338 8.290 0.000 0.000 0.491 86 H N 0.250 119.325 119.070 0.007 0.000 2.525 86 H HA 0.458 5.013 4.556 -0.002 0.000 0.339 86 H C -0.927 174.410 175.328 0.015 0.000 1.109 86 H CA -0.510 55.545 56.048 0.011 0.000 1.352 86 H CB 1.330 31.097 29.762 0.007 0.000 1.461 86 H HN 0.774 9.054 8.280 0.000 0.000 0.533 87 c N 3.715 122.443 118.600 0.212 0.000 2.562 87 c HA 0.256 4.825 4.570 -0.002 0.000 0.332 87 c C -1.493 172.641 174.090 0.072 0.000 1.201 87 c CA -1.305 55.092 56.329 0.112 0.000 1.803 87 c CB 1.259 43.825 42.510 0.093 0.000 2.328 87 c HN 0.674 8.904 8.230 0.000 0.000 0.500 88 P HA 0.318 4.738 4.420 0.000 0.000 0.249 88 P C -0.062 177.247 177.300 0.015 0.000 1.686 88 P CA 1.197 64.308 63.100 0.017 0.000 0.873 88 P CB -0.591 31.118 31.700 0.015 0.000 1.828 93 E N 2.417 122.602 120.200 -0.024 0.000 2.212 93 E HA 0.418 4.767 4.350 -0.002 0.000 0.270 93 E C -0.977 175.605 176.600 -0.029 0.000 0.956 93 E CA -1.093 55.296 56.400 -0.019 0.000 0.825 93 E CB 1.852 31.545 29.700 -0.012 0.000 1.167 93 E HN 0.220 8.580 8.360 0.000 0.000 0.400 94 K N 1.499 121.890 120.400 -0.015 0.000 2.205 94 K HA 0.272 4.591 4.320 -0.002 0.000 0.279 94 K C -0.484 176.118 176.600 0.003 0.000 1.027 94 K CA -0.373 55.908 56.287 -0.009 0.000 0.932 94 K CB 1.130 33.632 32.500 0.004 0.000 1.032 94 K HN 0.408 8.658 8.250 0.000 0.000 0.466 95 K N 2.683 123.088 120.400 0.009 0.000 2.546 95 K HA 0.217 4.536 4.320 -0.002 0.000 0.264 95 K C -1.577 175.079 176.600 0.093 0.000 0.937 95 K CA -0.770 55.543 56.287 0.044 0.000 0.833 95 K CB 0.974 33.480 32.500 0.010 0.000 1.378 95 K HN 0.371 8.621 8.250 0.000 0.000 0.432 96 F N 4.503 124.440 119.950 -0.021 0.000 2.468 96 F HA 0.248 4.773 4.527 -0.003 0.000 0.356 96 F C -0.725 175.075 175.800 -0.001 0.000 1.167 96 F CA -0.275 57.716 58.000 -0.015 0.000 1.135 96 F CB 0.452 39.439 39.000 -0.021 0.000 1.197 96 F HN 0.092 8.392 8.300 0.000 0.000 0.569 97 V N 6.520 126.232 119.914 -0.337 0.000 2.356 97 V HA 0.171 4.289 4.120 -0.002 0.000 0.258 97 V C 0.377 176.180 176.094 -0.485 0.000 1.065 97 V CA -0.424 61.710 62.300 -0.277 0.000 0.935 97 V CB 0.261 32.011 31.823 -0.120 0.000 1.061 97 V HN 0.805 8.995 8.190 0.000 0.000 0.484 98 T N 3.402 117.703 114.554 -0.420 0.000 2.849 98 T HA 0.672 5.021 4.350 -0.002 0.000 0.284 98 T C 0.332 174.953 174.700 -0.132 0.000 1.004 98 T CA -0.332 61.547 62.100 -0.368 0.000 1.021 98 T CB 1.574 70.340 68.868 -0.170 0.000 1.013 98 T HN 0.806 9.046 8.240 0.000 0.000 0.527 99 A N 0.777 123.539 122.820 -0.097 0.000 2.303 99 A HA 0.517 4.836 4.320 -0.002 0.000 0.317 99 A C -0.835 176.801 177.584 0.087 0.000 1.149 99 A CA -0.706 51.358 52.037 0.046 0.000 0.822 99 A CB 0.149 19.223 19.000 0.122 0.000 1.131 99 A HN 0.852 9.002 8.150 0.000 0.000 0.493 100 Y N 3.218 123.541 120.300 0.039 0.000 2.613 100 Y HA 0.289 4.837 4.550 -0.003 0.000 0.354 100 Y C 0.360 176.290 175.900 0.051 0.000 1.063 100 Y CA -0.627 57.493 58.100 0.035 0.000 1.384 100 Y CB 0.388 38.867 38.460 0.031 0.000 1.199 100 Y HN 0.486 8.766 8.280 0.000 0.000 0.517 101 L N 5.378 126.368 121.223 -0.390 0.000 2.492 101 L HA 0.175 4.514 4.340 -0.002 0.000 0.223 101 L C 1.702 178.284 176.870 -0.479 0.000 1.132 101 L CA 1.101 55.756 54.840 -0.309 0.000 0.850 101 L CB -1.329 40.615 42.059 -0.192 0.000 0.966 101 L HN 1.015 9.245 8.230 0.000 0.000 0.454 102 G N -0.098 108.064 108.800 -1.064 0.000 2.574 102 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.286 102 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.286 102 G C 0.805 175.510 174.900 -0.324 0.000 1.212 102 G CA 0.390 45.049 45.100 -0.735 0.000 0.979 102 G HN 0.247 8.537 8.290 0.000 0.000 0.557 103 D N 0.979 121.281 120.400 -0.163 0.000 2.234 103 D HA 0.194 4.833 4.640 -0.002 0.000 0.205 103 D C 2.623 178.861 176.300 -0.103 0.000 0.962 103 D CA 1.368 55.299 54.000 -0.114 0.000 0.855 103 D CB -0.476 40.288 40.800 -0.060 0.000 0.951 103 D HN 0.751 9.121 8.370 0.000 0.000 0.500 104 A N 0.684 123.451 122.820 -0.088 0.000 2.216 104 A HA 0.094 4.412 4.320 -0.002 0.000 0.214 104 A C 2.076 179.616 177.584 -0.074 0.000 1.160 104 A CA 1.264 53.274 52.037 -0.044 0.000 0.725 104 A CB -0.424 18.577 19.000 0.001 0.000 0.784 104 A HN 0.250 8.400 8.150 0.000 0.000 0.472 105 G N -1.822 106.901 108.800 -0.129 0.000 3.088 105 G HA2 0.351 4.310 3.960 -0.002 0.000 0.217 105 G HA3 0.351 4.310 3.960 -0.002 0.000 0.217 105 G C 0.301 175.113 174.900 -0.147 0.000 1.159 105 G CA -0.041 44.971 45.100 -0.145 0.000 0.760 105 G HN 0.366 8.656 8.290 0.000 0.000 0.550 106 M N 1.950 121.461 119.600 -0.150 0.000 2.080 106 M HA 0.523 5.002 4.480 -0.002 0.000 0.350 106 M C -0.703 175.529 176.300 -0.112 0.000 1.143 106 M CA -0.580 54.623 55.300 -0.162 0.000 1.064 106 M CB 0.509 32.977 32.600 -0.219 0.000 1.429 106 M HN -0.157 8.133 8.290 0.000 0.000 0.418 107 L N 2.752 123.914 121.223 -0.103 0.000 2.375 107 L HA 0.599 4.938 4.340 -0.002 0.000 0.268 107 L C 0.531 177.389 176.870 -0.020 0.000 1.058 107 L CA -1.058 53.737 54.840 -0.075 0.000 0.803 107 L CB 1.251 43.216 42.059 -0.156 0.000 1.212 107 L HN 0.553 8.783 8.230 0.000 0.000 0.451 108 R N 0.775 121.282 120.500 0.011 0.000 2.438 108 R HA 0.070 4.408 4.340 -0.002 0.000 0.287 108 R C -1.132 175.210 176.300 0.070 0.000 1.077 108 R CA -0.388 55.744 56.100 0.053 0.000 1.034 108 R CB 0.482 30.814 30.300 0.053 0.000 0.993 108 R HN 0.432 8.702 8.270 0.000 0.000 0.459 109 Y N 4.657 124.955 120.300 -0.003 0.000 2.584 109 Y HA 0.072 4.620 4.550 -0.002 0.000 0.351 109 Y C -0.656 175.237 175.900 -0.010 0.000 1.030 109 Y CA 0.004 58.099 58.100 -0.007 0.000 1.332 109 Y CB 0.074 38.544 38.460 0.016 0.000 1.148 109 Y HN 0.519 8.799 8.280 0.000 0.000 0.528 110 N N 2.901 121.581 118.700 -0.034 0.000 2.577 110 N HA 0.097 4.836 4.740 -0.002 0.000 0.275 110 N C -0.035 175.430 175.510 -0.075 0.000 1.091 110 N CA 0.031 53.094 53.050 0.022 0.000 0.843 110 N CB 1.117 39.608 38.487 0.007 0.000 1.295 110 N HN 0.513 8.893 8.380 0.000 0.000 0.530 111 S N 2.536 118.241 115.700 0.009 0.000 2.522 111 S HA 0.001 4.470 4.470 -0.002 0.000 0.227 111 S C 1.404 175.993 174.600 -0.018 0.000 0.986 111 S CA 0.298 58.483 58.200 -0.025 0.000 0.929 111 S CB 0.029 63.278 63.200 0.081 0.000 0.769 111 S HN 0.379 8.689 8.310 0.000 0.000 0.529 112 K N 1.094 121.490 120.400 -0.005 0.000 2.097 112 K HA 0.141 4.460 4.320 -0.002 0.000 0.206 112 K C 0.658 177.230 176.600 -0.048 0.000 1.049 112 K CA 0.712 56.993 56.287 -0.010 0.000 0.933 112 K CB -0.489 32.009 32.500 -0.003 0.000 0.717 112 K HN 0.453 8.703 8.250 0.000 0.000 0.442 113 L N 1.754 122.925 121.223 -0.086 0.000 2.354 113 L HA 0.350 4.689 4.340 -0.002 0.000 0.269 113 L C -2.335 174.468 176.870 -0.112 0.000 1.005 113 L CA -2.253 52.515 54.840 -0.120 0.000 0.819 113 L CB 2.246 44.181 42.059 -0.207 0.000 1.311 113 L HN -0.061 8.169 8.230 0.000 0.000 0.423 114 P HA 0.352 4.772 4.420 0.000 0.000 0.281 114 P C -0.998 176.198 177.300 -0.173 0.000 1.264 114 P CA -0.439 62.572 63.100 -0.149 0.000 0.824 114 P CB 1.465 33.087 31.700 -0.129 0.000 1.092 115 I N 0.577 121.018 120.570 -0.215 0.000 2.336 115 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 115 I C -0.124 175.873 176.117 -0.200 0.000 0.991 115 I CA -0.901 60.296 61.300 -0.172 0.000 1.227 115 I CB 1.595 39.446 38.000 -0.248 0.000 1.366 115 I HN -0.032 8.178 8.210 0.000 0.000 0.466 116 V N 7.423 127.245 119.914 -0.153 0.000 2.378 116 V HA 0.403 4.522 4.120 -0.002 0.000 0.288 116 V C -0.188 175.887 176.094 -0.032 0.000 1.016 116 V CA -0.609 61.537 62.300 -0.257 0.000 0.840 116 V CB 1.791 33.283 31.823 -0.550 0.000 0.994 116 V HN 0.412 8.602 8.190 0.000 0.000 0.431 117 V N 5.224 125.061 119.914 -0.129 0.000 2.540 117 V HA 0.513 4.632 4.120 -0.002 0.000 0.302 117 V C -1.148 174.889 176.094 -0.096 0.000 1.035 117 V CA -0.898 61.429 62.300 0.046 0.000 0.873 117 V CB 1.719 33.561 31.823 0.031 0.000 0.992 117 V HN 0.716 8.906 8.190 0.000 0.000 0.428 118 Y N 2.699 123.089 120.300 0.151 0.000 2.331 118 Y HA 0.684 5.232 4.550 -0.002 0.000 0.338 118 Y C 0.785 176.788 175.900 0.173 0.000 0.992 118 Y CA -0.481 57.693 58.100 0.123 0.000 1.121 118 Y CB 2.003 40.530 38.460 0.112 0.000 1.184 118 Y HN 0.812 9.092 8.280 0.000 0.000 0.469 119 T N 0.801 115.514 114.554 0.266 0.000 2.865 119 T HA 0.611 4.960 4.350 -0.002 0.000 0.294 119 T C -3.090 171.737 174.700 0.212 0.000 1.119 119 T CA -2.913 59.363 62.100 0.294 0.000 1.007 119 T CB 2.140 71.176 68.868 0.279 0.000 1.225 119 T HN 0.087 8.327 8.240 0.000 0.000 0.515 120 P HA 0.198 4.618 4.420 0.000 0.000 0.271 120 P C 0.472 177.842 177.300 0.115 0.000 1.233 120 P CA -0.189 62.991 63.100 0.133 0.000 0.789 120 P CB 0.343 32.115 31.700 0.120 0.000 0.951 121 D N 0.990 121.441 120.400 0.085 0.000 2.149 121 D HA -0.165 4.474 4.640 -0.002 0.000 0.198 121 D C 1.094 177.435 176.300 0.069 0.000 0.990 121 D CA 1.641 55.682 54.000 0.068 0.000 0.839 121 D CB -0.486 40.346 40.800 0.052 0.000 0.948 121 D HN 0.532 8.902 8.370 0.000 0.000 0.460 122 N N -0.309 118.437 118.700 0.076 0.000 2.398 122 N HA -0.016 4.723 4.740 -0.002 0.000 0.188 122 N C -0.267 175.301 175.510 0.096 0.000 1.122 122 N CA 0.007 53.102 53.050 0.075 0.000 0.866 122 N CB 0.280 38.805 38.487 0.064 0.000 0.970 122 N HN -0.120 8.260 8.380 0.000 0.000 0.462 123 V N 0.645 120.630 119.914 0.118 0.000 2.435 123 V HA 0.293 4.412 4.120 -0.002 0.000 0.290 123 V C -0.576 175.591 176.094 0.122 0.000 1.030 123 V CA -0.867 61.514 62.300 0.135 0.000 0.881 123 V CB 1.309 33.254 31.823 0.203 0.000 0.983 123 V HN 0.110 8.300 8.190 0.000 0.000 0.445 124 D N 2.594 123.092 120.400 0.164 0.000 2.229 124 D HA 0.614 5.252 4.640 -0.002 0.000 0.249 124 D C -0.720 175.678 176.300 0.163 0.000 1.027 124 D CA -0.154 53.944 54.000 0.164 0.000 0.923 124 D CB 2.072 43.002 40.800 0.216 0.000 1.174 124 D HN 0.312 8.682 8.370 0.000 0.000 0.443 125 V N 2.146 122.103 119.914 0.071 0.000 2.487 125 V HA 0.440 4.559 4.120 -0.002 0.000 0.298 125 V C -0.008 176.099 176.094 0.021 0.000 1.028 125 V CA -0.689 61.639 62.300 0.048 0.000 0.860 125 V CB 1.386 33.210 31.823 0.002 0.000 0.991 125 V HN 0.423 8.613 8.190 0.000 0.000 0.427 126 K N 3.637 124.052 120.400 0.025 0.000 2.349 126 K HA 0.814 5.133 4.320 -0.002 0.000 0.243 126 K C -1.597 175.055 176.600 0.087 0.000 1.058 126 K CA -0.904 55.348 56.287 -0.059 0.000 0.871 126 K CB 2.940 35.274 32.500 -0.276 0.000 1.337 126 K HN 0.719 8.969 8.250 0.000 0.000 0.469 127 Y N -1.829 118.430 120.300 -0.068 0.000 2.656 127 Y HA 0.616 5.165 4.550 -0.001 0.000 0.334 127 Y C -1.457 174.437 175.900 -0.009 0.000 1.179 127 Y CA -1.275 56.806 58.100 -0.031 0.000 1.050 127 Y CB 1.539 39.965 38.460 -0.055 0.000 1.308 127 Y HN 0.589 8.869 8.280 0.000 0.000 0.456 128 R N 1.715 122.336 120.500 0.202 0.000 2.651 128 R HA 0.789 5.128 4.340 -0.002 0.000 0.278 128 R C -2.254 174.202 176.300 0.259 0.000 1.010 128 R CA -0.869 55.291 56.100 0.100 0.000 0.896 128 R CB 2.483 32.784 30.300 0.002 0.000 1.211 128 R HN 0.741 9.011 8.270 0.000 0.000 0.456 129 V N 3.505 123.521 119.914 0.171 0.000 2.481 129 V HA 0.461 4.580 4.120 -0.002 0.000 0.286 129 V C -0.839 175.322 176.094 0.113 0.000 1.042 129 V CA -0.361 62.099 62.300 0.267 0.000 0.928 129 V CB 1.186 33.175 31.823 0.277 0.000 0.986 129 V HN 0.654 8.844 8.190 0.000 0.000 0.462 130 W N 3.136 124.486 121.300 0.084 0.000 2.606 130 W HA 0.675 5.334 4.660 -0.001 0.000 0.332 130 W C 0.012 176.544 176.519 0.022 0.000 1.052 130 W CA -0.741 56.630 57.345 0.044 0.000 1.223 130 W CB 1.336 30.820 29.460 0.039 0.000 1.383 130 W HN 0.328 8.508 8.180 0.000 0.000 0.524 131 K N 1.901 122.418 120.400 0.195 0.000 2.376 131 K HA 0.751 5.070 4.320 -0.002 0.000 0.257 131 K C -0.372 176.291 176.600 0.104 0.000 0.939 131 K CA -0.685 55.660 56.287 0.098 0.000 0.809 131 K CB 1.352 33.866 32.500 0.024 0.000 1.121 131 K HN 0.573 8.823 8.250 0.000 0.000 0.425 132 A N 3.174 126.039 122.820 0.076 0.000 2.425 132 A HA 0.115 4.433 4.320 -0.002 0.000 0.249 132 A C -0.229 177.380 177.584 0.042 0.000 1.084 132 A CA -0.195 51.880 52.037 0.064 0.000 0.781 132 A CB 0.358 19.384 19.000 0.042 0.000 1.019 132 A HN 0.871 9.021 8.150 0.000 0.000 0.490 133 E N 0.736 120.961 120.200 0.042 0.000 2.331 133 E HA 0.158 4.506 4.350 -0.002 0.000 0.272 133 E C -0.335 176.276 176.600 0.019 0.000 1.036 133 E CA -0.270 56.147 56.400 0.028 0.000 0.864 133 E CB 0.619 30.338 29.700 0.032 0.000 1.035 133 E HN 0.579 8.939 8.360 0.000 0.000 0.408 134 E N 4.013 124.220 120.200 0.012 0.000 2.467 134 E HA 0.080 4.429 4.350 -0.002 0.000 0.321 134 E C -1.385 175.220 176.600 0.009 0.000 1.388 134 E CA 0.267 56.672 56.400 0.008 0.000 1.508 134 E CB -0.240 29.462 29.700 0.003 0.000 1.250 134 E HN 0.265 8.625 8.360 0.000 0.000 0.500 135 K N 1.776 122.183 120.400 0.012 0.000 2.575 135 K HA 0.370 4.689 4.320 -0.002 0.000 0.255 135 K C -1.326 175.281 176.600 0.013 0.000 0.953 135 K CA -0.372 55.922 56.287 0.011 0.000 0.840 135 K CB 1.304 33.811 32.500 0.012 0.000 1.303 135 K HN 0.182 8.432 8.250 0.000 0.000 0.438 136 I N 2.905 123.481 120.570 0.011 0.000 2.411 136 I HA 0.290 4.458 4.170 -0.002 0.000 0.284 136 I C -0.627 175.496 176.117 0.010 0.000 1.012 136 I CA -0.702 60.604 61.300 0.011 0.000 1.119 136 I CB 1.502 39.508 38.000 0.009 0.000 1.261 136 I HN 0.489 8.699 8.210 0.000 0.000 0.448 137 D N 5.268 125.674 120.400 0.011 0.000 2.440 137 D HA 0.417 5.056 4.640 -0.002 0.000 0.258 137 D C -0.501 175.805 176.300 0.009 0.000 1.092 137 D CA -0.464 53.542 54.000 0.010 0.000 1.016 137 D CB 1.518 42.325 40.800 0.011 0.000 1.141 137 D HN 0.409 8.779 8.370 0.000 0.000 0.552 138 N N -0.460 118.245 118.700 0.008 0.000 2.384 138 N HA 0.495 5.234 4.740 -0.002 0.000 0.301 138 N C -0.446 175.069 175.510 0.007 0.000 1.133 138 N CA -0.505 52.549 53.050 0.007 0.000 0.853 138 N CB 2.228 40.719 38.487 0.006 0.000 1.241 138 N HN 0.376 8.756 8.380 0.000 0.000 0.502 139 A N 0.951 123.775 122.820 0.007 0.000 2.310 139 A HA 0.488 4.807 4.320 -0.002 0.000 0.260 139 A C -0.091 177.496 177.584 0.006 0.000 1.112 139 A CA -0.200 51.841 52.037 0.007 0.000 0.804 139 A CB 0.379 19.383 19.000 0.006 0.000 1.081 139 A HN 0.389 8.539 8.150 0.000 0.000 0.499 140 V N 0.010 119.927 119.914 0.006 0.000 2.604 140 V HA 0.348 4.467 4.120 -0.002 0.000 0.305 140 V C -0.357 175.739 176.094 0.005 0.000 1.043 140 V CA -0.627 61.676 62.300 0.005 0.000 0.888 140 V CB 1.730 33.556 31.823 0.005 0.000 0.995 140 V HN 0.599 8.789 8.190 0.000 0.000 0.429 141 V N 6.176 126.092 119.914 0.004 0.000 2.427 141 V HA 0.502 4.620 4.120 -0.002 0.000 0.268 141 V C 0.367 176.463 176.094 0.004 0.000 1.046 141 V CA 0.017 62.319 62.300 0.004 0.000 0.970 141 V CB 0.321 32.146 31.823 0.004 0.000 1.001 141 V HN 0.879 9.069 8.190 0.000 0.000 0.476 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 8.270 8.270 0.000 0.000 0.535