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 1bv8_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEFPFALGVQ TLPQTcDEPK AHTSFQISLS VSYTGSRSAS NMAIVDVKMV DATA SEQUENCE SGFIPLKPTV KMLERSNHVS RTEVSSNHVL IYLDKVSNQT LSLFFTVLQD DATA SEQUENCE VPVRDLKPAI VKVYDYYETD EFAIAEYNAP cSKDLGNA 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 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 1 E C 0.000 176.592 176.600 -0.013 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 2 E N -0.707 119.487 120.200 -0.010 0.000 2.212 2 E HA 0.586 4.936 4.350 0.001 0.000 0.268 2 E C -2.275 174.350 176.600 0.043 0.000 0.902 2 E CA -1.132 55.270 56.400 0.003 0.000 0.779 2 E CB 2.565 32.270 29.700 0.007 0.000 1.172 2 E HN 0.052 8.407 8.360 -0.009 0.000 0.409 3 F N 0.212 120.150 119.950 -0.020 0.000 3.075 3 F HA 0.042 4.557 4.527 -0.021 0.000 0.327 3 F C -2.490 173.295 175.800 -0.025 0.000 1.038 3 F CA -2.301 55.685 58.000 -0.022 0.000 1.285 3 F CB 0.334 39.320 39.000 -0.023 0.000 1.570 3 F HN 0.088 8.506 8.300 0.196 0.000 0.762 4 P HA -0.022 4.382 4.420 -0.027 0.000 0.206 4 P C -1.542 175.745 177.300 -0.022 0.000 1.093 4 P CA 0.747 63.817 63.100 -0.050 0.000 0.703 4 P CB 0.736 32.388 31.700 -0.081 0.000 0.622 5 F N -5.490 114.459 119.950 -0.002 0.000 2.620 5 F HA 0.521 5.070 4.527 0.036 0.000 0.320 5 F C -2.006 173.803 175.800 0.014 0.000 1.069 5 F CA -3.475 54.538 58.000 0.021 0.000 0.953 5 F CB 2.963 41.977 39.000 0.024 0.000 1.322 5 F HN -0.569 7.647 8.300 -0.140 0.000 0.479 6 A N -0.127 122.720 122.820 0.046 0.000 2.574 6 A HA 0.422 4.760 4.320 0.030 0.000 0.297 6 A C -2.606 174.994 177.584 0.028 0.000 1.062 6 A CA -0.735 51.320 52.037 0.031 0.000 0.686 6 A CB 3.086 22.100 19.000 0.022 0.000 1.285 6 A HN 0.798 8.906 8.150 0.052 0.074 0.403 7 L N 0.253 121.490 121.223 0.022 0.000 2.371 7 L HA 0.774 5.124 4.340 0.017 0.000 0.262 7 L C -1.196 175.683 176.870 0.015 0.000 1.006 7 L CA -1.101 53.749 54.840 0.017 0.000 0.818 7 L CB 4.720 46.788 42.059 0.016 0.000 1.354 7 L HN 0.024 8.267 8.230 0.022 0.000 0.415 8 G N 3.163 111.969 108.800 0.010 0.000 2.760 8 G HA2 0.451 4.420 3.960 0.014 0.000 0.285 8 G HA3 0.451 4.417 3.960 0.009 0.000 0.285 8 G C -2.382 172.515 174.900 -0.005 0.000 1.496 8 G CA 0.015 45.120 45.100 0.008 0.000 1.026 8 G HN 0.560 8.854 8.290 0.007 0.000 0.536 9 V N 0.721 120.631 119.914 -0.007 0.000 2.567 9 V HA 0.778 5.053 4.120 -0.062 -0.192 0.298 9 V C -1.822 174.248 176.094 -0.040 0.000 1.047 9 V CA -3.091 59.177 62.300 -0.054 0.000 0.880 9 V CB 2.085 33.856 31.823 -0.087 0.000 1.009 9 V HN 0.081 8.279 8.190 0.013 0.000 0.429 10 Q N 4.198 123.963 119.800 -0.057 0.000 2.831 10 Q HA 0.627 5.031 4.340 0.106 0.000 0.322 10 Q C -1.668 174.319 176.000 -0.021 0.000 0.923 10 Q CA -1.442 54.368 55.803 0.012 0.000 0.767 10 Q CB 4.509 33.270 28.738 0.038 0.000 1.469 10 Q HN 0.674 8.794 8.270 -0.067 0.110 0.496 11 T N -2.977 111.595 114.554 0.030 0.000 2.812 11 T HA 0.289 4.702 4.350 -0.018 -0.074 0.294 11 T C -1.705 172.995 174.700 -0.000 0.000 1.159 11 T CA -1.870 60.231 62.100 0.001 0.000 1.008 11 T CB 1.978 70.849 68.868 0.005 0.000 1.289 11 T HN 0.029 8.306 8.240 0.061 0.000 0.514 12 L N 0.635 121.847 121.223 -0.018 0.000 2.480 12 L HA 0.556 4.896 4.340 -0.001 0.000 0.253 12 L C -1.506 175.358 176.870 -0.011 0.000 1.324 12 L CA -2.303 52.533 54.840 -0.006 0.000 0.916 12 L CB 1.792 43.854 42.059 0.006 0.000 1.160 12 L HN 0.287 8.398 8.230 -0.035 0.098 0.503 13 P HA 0.080 4.522 4.420 0.037 0.000 0.233 13 P C 0.453 177.772 177.300 0.031 0.000 1.167 13 P CA 0.609 63.712 63.100 0.006 0.000 0.770 13 P CB 0.477 32.170 31.700 -0.012 0.000 0.837 14 Q N -4.261 115.550 119.800 0.020 0.000 2.451 14 Q HA -0.260 4.088 4.340 0.013 0.000 0.176 14 Q C -0.647 175.363 176.000 0.016 0.000 2.730 14 Q CA 2.326 58.140 55.803 0.018 0.000 0.574 14 Q CB -0.301 28.451 28.738 0.023 0.000 0.548 14 Q HN 0.418 8.608 8.270 0.012 0.087 0.607 15 T N -3.489 111.076 114.554 0.018 0.000 3.401 15 T HA 0.008 4.364 4.350 0.011 0.000 0.405 15 T C -2.051 172.656 174.700 0.013 0.000 1.688 15 T CA 0.113 62.221 62.100 0.014 0.000 1.143 15 T CB 1.322 70.199 68.868 0.014 0.000 1.526 15 T HN 0.204 8.326 8.240 0.024 0.132 0.472 16 c N 7.535 126.141 118.600 0.009 0.000 2.203 16 c HA 0.137 4.701 4.570 -0.011 0.000 0.413 16 c C -1.002 173.097 174.090 0.015 0.000 1.054 16 c CA -0.025 56.307 56.329 0.004 0.000 1.496 16 c CB -2.020 40.491 42.510 0.001 0.000 1.573 16 c HN 0.548 8.783 8.230 0.009 0.000 0.498 17 D N 1.252 121.668 120.400 0.027 0.000 2.456 17 D HA 0.042 4.701 4.640 0.032 0.000 0.530 17 D C -1.368 174.954 176.300 0.037 0.000 1.034 17 D CA 0.818 54.836 54.000 0.030 0.000 1.092 17 D CB 1.322 42.133 40.800 0.018 0.000 1.552 17 D HN 0.136 8.502 8.370 0.029 0.021 0.388 18 E N -0.583 119.645 120.200 0.046 0.000 2.320 18 E HA 0.508 4.875 4.350 0.029 0.000 0.264 18 E C -1.552 175.089 176.600 0.068 0.000 0.923 18 E CA -3.599 52.826 56.400 0.041 0.000 0.796 18 E CB 2.098 31.815 29.700 0.028 0.000 1.262 18 E HN -0.622 7.766 8.360 0.047 0.000 0.428 19 P HA 0.029 4.440 4.420 -0.015 0.000 0.217 19 P C 0.634 177.953 177.300 0.033 0.000 1.154 19 P CA 2.104 65.211 63.100 0.011 0.000 0.841 19 P CB 0.297 31.990 31.700 -0.012 0.000 0.790 20 K N -1.203 119.211 120.400 0.024 0.000 2.281 20 K HA -0.218 4.110 4.320 0.013 0.000 0.203 20 K C 1.937 178.553 176.600 0.025 0.000 1.046 20 K CA 2.936 59.235 56.287 0.020 0.000 0.938 20 K CB -1.162 31.347 32.500 0.016 0.000 0.737 20 K HN 0.389 8.651 8.250 0.020 0.000 0.458 21 A N -0.676 122.167 122.820 0.040 0.000 1.841 21 A HA -0.138 4.201 4.320 0.032 0.000 0.214 21 A C 1.046 178.617 177.584 -0.021 0.000 1.195 21 A CA 2.595 54.648 52.037 0.026 0.000 0.611 21 A CB -0.687 18.327 19.000 0.022 0.000 0.835 21 A HN 0.034 8.067 8.150 0.052 0.147 0.443 22 H N -3.280 115.762 119.070 -0.046 0.000 2.389 22 H HA -0.170 4.292 4.556 -0.156 0.000 0.299 22 H C 2.814 178.091 175.328 -0.086 0.000 1.081 22 H CA 1.925 57.921 56.048 -0.087 0.000 1.345 22 H CB -0.343 29.394 29.762 -0.042 0.000 1.393 22 H HN -0.637 7.730 8.280 0.245 0.060 0.520 23 T N 1.153 115.715 114.554 0.013 0.000 2.635 23 T HA -0.358 3.990 4.350 -0.004 0.000 0.267 23 T C -0.087 174.605 174.700 -0.014 0.000 1.040 23 T CA 4.544 66.642 62.100 -0.003 0.000 1.156 23 T CB 0.665 69.534 68.868 0.002 0.000 0.863 23 T HN 0.418 8.552 8.240 0.036 0.128 0.430 24 S N -2.425 113.266 115.700 -0.015 0.000 2.549 24 S HA 0.628 5.238 4.470 -0.004 -0.142 0.280 24 S C -2.092 172.520 174.600 0.020 0.000 1.109 24 S CA -1.256 56.944 58.200 -0.001 0.000 0.905 24 S CB 2.728 65.937 63.200 0.014 0.000 1.081 24 S HN -0.441 7.864 8.310 -0.009 0.000 0.477 25 F N -0.576 119.384 119.950 0.016 0.000 2.675 25 F HA 0.449 4.983 4.527 0.012 0.000 0.324 25 F C -1.675 174.134 175.800 0.016 0.000 1.106 25 F CA -2.188 55.820 58.000 0.014 0.000 0.970 25 F CB 5.311 44.318 39.000 0.013 0.000 1.385 25 F HN 0.918 9.150 8.300 0.065 0.107 0.489 26 Q N 0.149 119.980 119.800 0.051 0.000 2.397 26 Q HA 0.633 5.138 4.340 0.045 -0.138 0.275 26 Q C -1.764 174.237 176.000 0.001 0.000 1.090 26 Q CA -1.226 54.595 55.803 0.030 0.000 0.809 26 Q CB 4.131 32.887 28.738 0.029 0.000 1.362 26 Q HN 0.053 8.331 8.270 0.014 0.000 0.431 27 I N 3.377 123.955 120.570 0.013 0.000 2.785 27 I HA 0.413 4.655 4.170 -0.034 -0.092 0.302 27 I C -1.830 174.296 176.117 0.016 0.000 1.069 27 I CA -1.203 60.085 61.300 -0.021 0.000 1.045 27 I CB 4.712 42.662 38.000 -0.083 0.000 1.236 27 I HN 0.928 9.039 8.210 0.048 0.128 0.429 28 S N 2.412 118.106 115.700 -0.009 0.000 2.557 28 S HA 0.655 5.308 4.470 0.051 -0.152 0.291 28 S C -1.825 172.767 174.600 -0.014 0.000 1.116 28 S CA -1.818 56.391 58.200 0.016 0.000 0.992 28 S CB 2.248 65.464 63.200 0.026 0.000 1.028 28 S HN 0.802 8.984 8.310 -0.044 0.101 0.484 29 L N 5.505 126.729 121.223 0.001 0.000 2.401 29 L HA 0.955 5.455 4.340 -0.024 -0.174 0.266 29 L C -1.932 174.936 176.870 -0.004 0.000 0.991 29 L CA -1.027 53.807 54.840 -0.010 0.000 0.818 29 L CB 4.984 47.040 42.059 -0.004 0.000 1.321 29 L HN 0.710 8.837 8.230 0.015 0.112 0.413 30 S N 1.044 116.742 115.700 -0.003 0.000 2.537 30 S HA 0.529 5.112 4.470 -0.001 -0.113 0.270 30 S C -2.760 171.844 174.600 0.006 0.000 1.142 30 S CA -0.779 57.422 58.200 0.002 0.000 0.870 30 S CB 2.715 65.918 63.200 0.006 0.000 1.112 30 S HN 0.936 9.161 8.310 -0.006 0.082 0.466 31 V N 3.522 123.442 119.914 0.009 0.000 2.638 31 V HA 0.387 4.516 4.120 0.016 0.000 0.306 31 V C -2.913 173.194 176.094 0.022 0.000 1.052 31 V CA -2.134 60.175 62.300 0.015 0.000 0.885 31 V CB 3.972 35.803 31.823 0.014 0.000 0.999 31 V HN 0.631 8.825 8.190 0.007 0.000 0.424 32 S N 8.400 124.118 115.700 0.029 0.000 2.721 32 S HA 0.331 4.819 4.470 0.030 0.000 0.264 32 S C -2.610 172.019 174.600 0.049 0.000 1.161 32 S CA -1.263 56.956 58.200 0.031 0.000 1.113 32 S CB 0.405 63.616 63.200 0.019 0.000 1.079 32 S HN 0.411 8.739 8.310 0.030 0.000 0.479 33 Y N 5.529 125.831 120.300 0.004 0.000 2.477 33 Y HA 0.347 4.902 4.550 0.008 0.000 0.347 33 Y C -2.358 173.542 175.900 0.000 0.000 0.981 33 Y CA -1.629 56.472 58.100 0.003 0.000 1.033 33 Y CB 3.409 41.867 38.460 -0.002 0.000 1.245 33 Y HN 0.015 8.342 8.280 0.079 0.000 0.455 34 T N 7.185 121.621 114.554 -0.197 0.000 2.903 34 T HA 0.354 4.558 4.350 -0.244 0.000 0.299 34 T C -1.633 172.991 174.700 -0.125 0.000 1.093 34 T CA -0.792 61.199 62.100 -0.181 0.000 1.002 34 T CB 3.342 72.161 68.868 -0.082 0.000 1.127 34 T HN 0.502 8.697 8.240 -0.075 0.000 0.488 35 G N 1.366 110.107 108.800 -0.098 0.000 2.793 35 G HA2 0.263 4.207 3.960 -0.027 0.000 0.248 35 G HA3 0.263 4.206 3.960 -0.029 0.000 0.248 35 G C -1.821 173.059 174.900 -0.033 0.000 1.198 35 G CA 0.367 45.442 45.100 -0.043 0.000 0.865 35 G HN -0.309 7.912 8.290 -0.116 0.000 0.534 36 S N -1.159 114.527 115.700 -0.023 0.000 3.021 36 S HA 0.123 4.581 4.470 -0.020 0.000 0.252 36 S C -0.677 173.914 174.600 -0.014 0.000 0.996 36 S CA -0.222 57.968 58.200 -0.018 0.000 1.084 36 S CB 0.470 63.662 63.200 -0.013 0.000 1.021 36 S HN 0.133 8.431 8.310 -0.020 0.000 0.566 37 R N 1.532 122.024 120.500 -0.013 0.000 2.532 37 R HA 0.233 4.569 4.340 -0.008 0.000 0.295 37 R C 1.004 177.300 176.300 -0.008 0.000 0.968 37 R CA -0.923 55.171 56.100 -0.009 0.000 0.916 37 R CB 1.289 31.585 30.300 -0.007 0.000 1.124 37 R HN -0.587 7.618 8.270 -0.015 0.056 0.463 38 S N 4.248 119.944 115.700 -0.006 0.000 2.571 38 S HA -0.152 4.315 4.470 -0.006 0.000 0.245 38 S C -0.885 173.713 174.600 -0.004 0.000 0.976 38 S CA 1.686 59.883 58.200 -0.005 0.000 0.954 38 S CB -0.198 62.999 63.200 -0.004 0.000 0.756 38 S HN 0.537 8.844 8.310 -0.006 0.000 0.535 39 A N 0.038 122.857 122.820 -0.002 0.000 2.469 39 A HA 0.175 4.494 4.320 -0.002 0.000 0.299 39 A C -1.535 176.048 177.584 -0.001 0.000 1.098 39 A CA -0.744 51.292 52.037 -0.002 0.000 0.737 39 A CB 1.483 20.482 19.000 -0.002 0.000 1.312 39 A HN -0.600 7.451 8.150 -0.002 0.097 0.414 40 S N -0.530 115.169 115.700 -0.001 0.000 4.351 40 S HA -0.225 4.245 4.470 -0.001 0.000 0.829 40 S C -0.946 173.654 174.600 0.001 0.000 1.165 40 S CA 1.757 59.956 58.200 -0.001 0.000 1.157 40 S CB -0.279 62.920 63.200 -0.003 0.000 2.028 40 S HN 0.605 8.914 8.310 -0.002 0.000 0.319 41 N N 2.797 121.498 118.700 0.002 0.000 2.542 41 N HA -0.294 4.449 4.740 0.005 0.000 0.305 41 N C -1.626 173.885 175.510 0.002 0.000 1.183 41 N CA 1.398 54.450 53.050 0.003 0.000 1.165 41 N CB -0.475 38.013 38.487 0.002 0.000 1.432 41 N HN 0.302 8.683 8.380 0.002 0.000 0.510 42 M N -1.967 117.634 119.600 0.002 0.000 2.853 42 M HA 0.110 4.717 4.480 -0.008 -0.132 0.273 42 M C -2.879 173.420 176.300 -0.003 0.000 1.128 42 M CA 0.307 55.603 55.300 -0.006 0.000 0.814 42 M CB 3.359 35.950 32.600 -0.016 0.000 1.667 42 M HN -0.648 7.644 8.290 0.004 0.000 0.519 43 A N 0.619 123.432 122.820 -0.011 0.000 2.374 43 A HA 0.490 4.807 4.320 -0.005 0.000 0.305 43 A C -3.097 174.484 177.584 -0.006 0.000 1.053 43 A CA -1.090 50.945 52.037 -0.004 0.000 0.726 43 A CB 3.989 22.992 19.000 0.006 0.000 1.229 43 A HN 0.718 8.755 8.150 -0.022 0.099 0.431 44 I N 5.144 125.719 120.570 0.008 0.000 2.499 44 I HA 1.132 5.596 4.170 0.023 -0.280 0.288 44 I C -2.464 173.668 176.117 0.025 0.000 1.048 44 I CA -3.388 57.925 61.300 0.022 0.000 1.062 44 I CB 4.073 42.093 38.000 0.033 0.000 1.238 44 I HN -0.190 8.024 8.210 0.007 0.000 0.426 45 V N 7.743 127.670 119.914 0.021 0.000 3.078 45 V HA 0.437 4.568 4.120 0.019 0.000 0.311 45 V C -3.180 172.923 176.094 0.014 0.000 1.138 45 V CA -2.542 59.768 62.300 0.016 0.000 1.007 45 V CB 4.381 36.211 31.823 0.012 0.000 1.045 45 V HN 0.525 8.728 8.190 0.022 0.000 0.432 46 D N 3.997 124.403 120.400 0.010 0.000 2.879 46 D HA 0.673 5.467 4.640 0.015 -0.146 0.236 46 D C -2.648 173.654 176.300 0.004 0.000 1.171 46 D CA -1.135 52.872 54.000 0.012 0.000 0.868 46 D CB 4.004 44.814 40.800 0.016 0.000 1.598 46 D HN 0.646 9.020 8.370 0.008 0.000 0.497 47 V N 0.470 120.385 119.914 0.002 0.000 2.876 47 V HA 0.378 4.489 4.120 -0.015 0.000 0.312 47 V C -2.692 173.405 176.094 0.005 0.000 1.085 47 V CA -2.341 59.950 62.300 -0.015 0.000 0.945 47 V CB 4.519 36.311 31.823 -0.051 0.000 1.017 47 V HN 0.840 9.036 8.190 0.010 0.000 0.428 48 K N 8.347 128.746 120.400 -0.002 0.000 2.668 48 K HA 0.373 4.712 4.320 0.031 0.000 0.246 48 K C -2.015 174.588 176.600 0.006 0.000 0.976 48 K CA -0.742 55.549 56.287 0.008 0.000 0.902 48 K CB 2.111 34.601 32.500 -0.015 0.000 1.172 48 K HN 0.782 9.026 8.250 -0.010 0.000 0.452 49 M N 2.188 121.794 119.600 0.011 0.000 2.691 49 M HA 0.514 5.013 4.480 0.031 0.000 0.293 49 M C -1.454 174.864 176.300 0.031 0.000 1.259 49 M CA -1.414 53.901 55.300 0.025 0.000 0.827 49 M CB 3.845 36.459 32.600 0.023 0.000 1.753 49 M HN -0.019 8.278 8.290 0.012 0.000 0.465 50 V N -4.628 115.308 119.914 0.036 0.000 5.433 50 V HA -0.399 3.734 4.120 0.021 0.000 0.140 50 V C 0.373 176.482 176.094 0.026 0.000 0.738 50 V CA 0.610 62.926 62.300 0.028 0.000 0.563 50 V CB -2.044 29.796 31.823 0.028 0.000 0.160 50 V HN 0.488 8.703 8.190 0.041 0.000 0.322 51 S N 0.782 116.497 115.700 0.025 0.000 3.800 51 S HA -0.183 4.334 4.470 0.042 -0.021 0.174 51 S C 0.175 174.786 174.600 0.018 0.000 1.061 51 S CA 0.622 58.840 58.200 0.029 0.000 0.993 51 S CB -1.274 61.943 63.200 0.027 0.000 1.535 51 S HN 0.078 8.361 8.310 0.023 0.041 0.457 52 G N 0.560 109.363 108.800 0.006 0.000 4.773 52 G HA2 0.165 4.130 3.960 0.007 0.000 0.269 52 G HA3 0.165 4.121 3.960 -0.007 0.000 0.269 52 G C -2.034 172.857 174.900 -0.015 0.000 0.992 52 G CA 0.207 45.305 45.100 -0.004 0.000 0.775 52 G HN 0.652 8.854 8.290 -0.000 0.088 0.471 53 F N -2.396 117.566 119.950 0.019 0.000 2.814 53 F HA 0.352 4.888 4.527 0.015 0.000 0.353 53 F C -2.521 173.288 175.800 0.016 0.000 1.177 53 F CA -2.978 55.033 58.000 0.018 0.000 1.036 53 F CB 1.564 40.578 39.000 0.024 0.000 1.455 53 F HN -0.921 7.415 8.300 0.059 0.000 0.520 54 I N 0.269 120.862 120.570 0.038 0.000 2.563 54 I HA 0.418 4.601 4.170 0.021 0.000 0.276 54 I C -2.120 174.007 176.117 0.016 0.000 1.074 54 I CA -2.418 58.895 61.300 0.021 0.000 1.124 54 I CB 2.685 40.695 38.000 0.016 0.000 1.225 54 I HN 0.973 9.074 8.210 0.039 0.132 0.482 55 P HA 0.121 4.551 4.420 0.018 0.000 0.277 55 P C -1.399 175.911 177.300 0.017 0.000 1.276 55 P CA -1.057 62.053 63.100 0.017 0.000 0.788 55 P CB 0.905 32.616 31.700 0.018 0.000 1.114 56 L N -0.519 120.716 121.223 0.021 0.000 2.282 56 L HA 0.206 4.552 4.340 0.010 0.000 0.288 56 L C 0.857 177.734 176.870 0.011 0.000 1.033 56 L CA -1.097 53.752 54.840 0.014 0.000 0.807 56 L CB 1.243 43.310 42.059 0.013 0.000 1.209 56 L HN -0.102 8.145 8.230 0.029 0.000 0.423 57 K N 5.170 125.573 120.400 0.005 0.000 2.103 57 K HA -0.059 4.262 4.320 0.001 0.000 0.204 57 K C -0.412 176.186 176.600 -0.004 0.000 1.052 57 K CA 4.572 60.859 56.287 0.000 0.000 0.945 57 K CB -1.561 30.938 32.500 -0.002 0.000 0.722 57 K HN 0.571 8.824 8.250 0.004 0.000 0.443 58 P HA 0.095 4.511 4.420 -0.007 0.000 0.219 58 P C 1.225 178.520 177.300 -0.009 0.000 1.154 58 P CA 2.249 65.346 63.100 -0.006 0.000 0.826 58 P CB -0.361 31.337 31.700 -0.003 0.000 0.795 59 T N -1.036 113.515 114.554 -0.005 0.000 2.624 59 T HA -0.263 4.083 4.350 -0.007 0.000 0.268 59 T C 2.253 176.937 174.700 -0.027 0.000 1.041 59 T CA 4.112 66.208 62.100 -0.008 0.000 1.159 59 T CB -0.228 68.642 68.868 0.005 0.000 0.863 59 T HN -0.132 8.108 8.240 -0.000 0.000 0.434 60 V N -1.370 118.524 119.914 -0.033 0.000 2.469 60 V HA -0.374 3.664 4.120 -0.137 0.000 0.251 60 V C 1.408 177.468 176.094 -0.056 0.000 1.064 60 V CA 4.284 66.540 62.300 -0.073 0.000 1.066 60 V CB -0.428 31.367 31.823 -0.048 0.000 0.667 60 V HN -0.671 7.510 8.190 -0.014 0.000 0.461 61 K N -0.840 119.541 120.400 -0.032 0.000 2.152 61 K HA -0.328 3.978 4.320 -0.024 0.000 0.206 61 K C 1.869 178.455 176.600 -0.024 0.000 1.048 61 K CA 3.164 59.437 56.287 -0.024 0.000 0.933 61 K CB -0.523 31.968 32.500 -0.015 0.000 0.721 61 K HN -0.747 7.360 8.250 -0.023 0.129 0.447 62 M N -0.918 118.667 119.600 -0.025 0.000 2.202 62 M HA -0.362 4.109 4.480 -0.015 0.000 0.262 62 M C 1.684 177.970 176.300 -0.023 0.000 1.063 62 M CA 3.140 58.428 55.300 -0.020 0.000 1.097 62 M CB -0.058 32.532 32.600 -0.017 0.000 1.382 62 M HN -0.395 7.734 8.290 -0.025 0.145 0.413 63 L N -3.856 117.344 121.223 -0.038 0.000 2.093 63 L HA -0.297 4.027 4.340 -0.028 0.000 0.208 63 L C 2.774 179.628 176.870 -0.026 0.000 1.085 63 L CA 3.472 58.288 54.840 -0.039 0.000 0.755 63 L CB -0.246 41.770 42.059 -0.073 0.000 0.904 63 L HN -0.154 7.896 8.230 -0.051 0.149 0.435 64 E N -0.103 120.083 120.200 -0.024 0.000 2.208 64 E HA -0.262 4.230 4.350 -0.012 -0.149 0.193 64 E C 1.546 178.141 176.600 -0.009 0.000 0.988 64 E CA 2.405 58.797 56.400 -0.014 0.000 0.828 64 E CB -0.409 29.284 29.700 -0.012 0.000 0.763 64 E HN -0.209 8.009 8.360 -0.028 0.125 0.478 65 R N -2.472 118.021 120.500 -0.012 0.000 2.237 65 R HA -0.182 4.150 4.340 -0.014 0.000 0.219 65 R C 2.225 178.518 176.300 -0.011 0.000 1.080 65 R CA 1.992 58.085 56.100 -0.012 0.000 0.995 65 R CB -0.220 30.073 30.300 -0.011 0.000 0.875 65 R HN -0.529 7.583 8.270 -0.015 0.149 0.462 66 S N -0.781 114.914 115.700 -0.008 0.000 2.387 66 S HA -0.220 4.248 4.470 -0.003 0.000 0.230 66 S C 0.428 175.025 174.600 -0.004 0.000 1.035 66 S CA 2.859 61.056 58.200 -0.005 0.000 1.014 66 S CB 0.198 63.396 63.200 -0.003 0.000 0.836 66 S HN -0.443 7.672 8.310 -0.010 0.189 0.466 67 N N -2.643 116.055 118.700 -0.004 0.000 3.129 67 N HA -0.036 4.701 4.740 -0.005 0.000 0.176 67 N C -1.458 174.056 175.510 0.007 0.000 1.187 67 N CA 0.953 54.003 53.050 -0.001 0.000 2.362 67 N CB -0.603 37.885 38.487 0.001 0.000 1.270 67 N HN -0.673 7.635 8.380 -0.004 0.069 0.730 68 H N -4.423 114.645 119.070 -0.004 0.000 2.899 68 H HA -0.506 4.157 4.556 -0.004 -0.109 0.282 68 H C -2.449 172.877 175.328 -0.003 0.000 1.198 68 H CA 1.579 57.625 56.048 -0.004 0.000 1.140 68 H CB -1.153 28.608 29.762 -0.003 0.000 1.317 68 H HN -0.168 8.110 8.280 -0.003 0.000 0.375 69 V N -3.396 116.524 119.914 0.010 0.000 3.103 69 V HA 0.183 4.305 4.120 0.003 0.000 0.311 69 V C -1.844 174.250 176.094 -0.001 0.000 1.322 69 V CA -1.862 60.440 62.300 0.003 0.000 1.063 69 V CB 3.165 34.990 31.823 0.003 0.000 1.090 69 V HN -0.630 7.520 8.190 0.007 0.044 0.462 70 S N -0.201 115.498 115.700 -0.002 0.000 3.442 70 S HA -0.389 4.190 4.470 -0.003 -0.111 0.444 70 S C -1.522 173.074 174.600 -0.007 0.000 0.738 70 S CA 1.147 59.344 58.200 -0.005 0.000 1.342 70 S CB -0.284 62.910 63.200 -0.009 0.000 1.270 70 S HN 0.237 8.546 8.310 -0.001 0.000 0.695 71 R N 4.820 125.320 120.500 -0.000 0.000 2.514 71 R HA 0.333 4.667 4.340 -0.010 0.000 0.301 71 R C -1.132 175.168 176.300 -0.000 0.000 0.962 71 R CA -1.619 54.479 56.100 -0.002 0.000 0.882 71 R CB 3.314 33.616 30.300 0.003 0.000 1.143 71 R HN 0.090 8.365 8.270 0.007 0.000 0.452 72 T N -1.065 113.480 114.554 -0.014 0.000 2.901 72 T HA 0.203 4.611 4.350 0.007 -0.053 0.293 72 T C -1.555 173.139 174.700 -0.010 0.000 1.084 72 T CA -1.744 60.351 62.100 -0.008 0.000 1.008 72 T CB 2.792 71.649 68.868 -0.018 0.000 1.170 72 T HN 0.245 8.470 8.240 -0.025 0.000 0.509 73 E N -0.355 119.849 120.200 0.006 0.000 2.367 73 E HA 0.388 4.734 4.350 -0.007 0.000 0.273 73 E C -2.594 174.015 176.600 0.014 0.000 0.903 73 E CA -1.544 54.856 56.400 -0.001 0.000 0.764 73 E CB 4.525 34.216 29.700 -0.016 0.000 1.252 73 E HN 0.368 8.625 8.360 0.021 0.115 0.446 74 V N 3.852 123.767 119.914 0.001 0.000 2.482 74 V HA 0.350 4.581 4.120 -0.011 -0.117 0.295 74 V C -1.612 174.453 176.094 -0.049 0.000 1.026 74 V CA -2.048 60.249 62.300 -0.004 0.000 0.856 74 V CB 1.778 33.628 31.823 0.044 0.000 1.001 74 V HN 0.447 8.633 8.190 -0.008 0.000 0.424 75 S N 7.429 123.059 115.700 -0.117 0.000 2.602 75 S HA 0.157 4.570 4.470 -0.094 0.000 0.246 75 S C 0.913 175.462 174.600 -0.084 0.000 1.009 75 S CA 0.528 58.638 58.200 -0.151 0.000 1.052 75 S CB -0.164 62.824 63.200 -0.354 0.000 0.778 75 S HN 0.869 8.981 8.310 -0.155 0.105 0.455 76 S N 1.405 117.083 115.700 -0.038 0.000 1.794 76 S HA -0.415 4.056 4.470 0.001 0.000 0.226 76 S C 0.464 175.074 174.600 0.018 0.000 0.924 76 S CA 3.126 61.324 58.200 -0.003 0.000 1.546 76 S CB -1.268 61.934 63.200 0.004 0.000 2.033 76 S HN 0.619 8.807 8.310 -0.032 0.102 0.543 77 N N -1.288 117.438 118.700 0.043 0.000 2.322 77 N HA 0.051 4.831 4.740 0.067 0.000 0.186 77 N C -0.638 174.950 175.510 0.132 0.000 1.037 77 N CA 1.488 54.599 53.050 0.103 0.000 0.869 77 N CB 1.378 39.968 38.487 0.173 0.000 1.036 77 N HN -0.104 8.174 8.380 0.028 0.119 0.439 78 H N -5.108 113.958 119.070 -0.006 0.000 2.615 78 H HA 0.344 4.940 4.556 -0.020 -0.051 0.346 78 H C -1.736 173.584 175.328 -0.014 0.000 1.200 78 H CA -2.184 53.856 56.048 -0.013 0.000 1.264 78 H CB 1.942 31.698 29.762 -0.010 0.000 1.699 78 H HN -0.653 7.735 8.280 0.180 0.000 0.567 79 V N -1.477 118.444 119.914 0.012 0.000 2.962 79 V HA 0.571 4.799 4.120 -0.022 -0.121 0.313 79 V C -2.124 173.974 176.094 0.007 0.000 1.099 79 V CA -1.367 60.924 62.300 -0.014 0.000 0.971 79 V CB 4.106 35.891 31.823 -0.063 0.000 1.028 79 V HN 0.607 8.820 8.190 0.039 0.000 0.430 80 L N 3.041 124.274 121.223 0.017 0.000 2.354 80 L HA 0.881 5.382 4.340 0.018 -0.150 0.264 80 L C -0.890 175.998 176.870 0.031 0.000 1.008 80 L CA -2.270 52.581 54.840 0.019 0.000 0.819 80 L CB 3.514 45.578 42.059 0.007 0.000 1.339 80 L HN 1.158 9.281 8.230 0.025 0.121 0.420 81 I N -0.421 120.166 120.570 0.027 0.000 2.533 81 I HA 0.178 4.365 4.170 0.027 0.000 0.290 81 I C -2.230 173.908 176.117 0.035 0.000 1.056 81 I CA -0.304 61.013 61.300 0.028 0.000 1.057 81 I CB 3.435 41.449 38.000 0.023 0.000 1.240 81 I HN 0.822 9.047 8.210 0.024 0.000 0.423 82 Y N 8.046 128.348 120.300 0.003 0.000 2.307 82 Y HA 0.807 5.610 4.550 0.005 -0.250 0.323 82 Y C -2.717 173.183 175.900 -0.000 0.000 1.100 82 Y CA -1.403 56.699 58.100 0.002 0.000 1.140 82 Y CB 3.575 42.035 38.460 0.001 0.000 1.159 82 Y HN 0.898 9.099 8.280 0.029 0.096 0.436 83 L N 4.192 125.402 121.223 -0.022 0.000 2.376 83 L HA 0.697 5.033 4.340 -0.007 0.000 0.258 83 L C -2.899 173.959 176.870 -0.019 0.000 1.013 83 L CA -1.926 52.906 54.840 -0.013 0.000 0.822 83 L CB 4.452 46.507 42.059 -0.007 0.000 1.388 83 L HN 0.314 8.524 8.230 -0.033 0.000 0.413 84 D N 0.416 120.810 120.400 -0.010 0.000 2.686 84 D HA 0.260 4.895 4.640 -0.009 0.000 0.249 84 D C -1.179 175.119 176.300 -0.003 0.000 1.260 84 D CA -0.890 53.105 54.000 -0.008 0.000 0.910 84 D CB 0.543 41.339 40.800 -0.007 0.000 1.323 84 D HN 0.060 8.426 8.370 -0.006 0.000 0.561 85 K N 1.072 121.471 120.400 -0.001 0.000 3.496 85 K HA -0.008 4.312 4.320 -0.000 0.000 0.135 85 K C -1.643 174.957 176.600 0.001 0.000 1.127 85 K CA 0.288 56.575 56.287 -0.000 0.000 0.813 85 K CB 0.659 33.159 32.500 -0.000 0.000 0.831 85 K HN 0.128 8.378 8.250 -0.001 0.000 0.389 86 V N 1.671 121.585 119.914 0.001 0.000 2.299 86 V HA 0.217 4.338 4.120 0.002 0.000 0.255 86 V C -1.111 174.984 176.094 0.001 0.000 1.100 86 V CA 0.225 62.526 62.300 0.002 0.000 0.938 86 V CB 1.698 33.523 31.823 0.003 0.000 1.139 86 V HN -0.267 7.924 8.190 0.001 0.000 0.490 87 S N 5.283 120.983 115.700 -0.000 0.000 2.592 87 S HA 0.155 4.623 4.470 -0.003 0.000 0.243 87 S C -1.155 173.443 174.600 -0.004 0.000 1.160 87 S CA 0.299 58.498 58.200 -0.002 0.000 1.145 87 S CB 0.156 63.355 63.200 -0.002 0.000 0.909 87 S HN 0.093 8.403 8.310 -0.000 0.000 0.487 88 N N -1.094 117.603 118.700 -0.005 0.000 3.277 88 N HA -0.127 4.608 4.740 -0.009 0.000 0.207 88 N C -2.173 173.334 175.510 -0.005 0.000 1.023 88 N CA 0.684 53.730 53.050 -0.007 0.000 1.073 88 N CB -0.267 38.216 38.487 -0.007 0.000 1.058 88 N HN -0.132 8.147 8.380 -0.004 0.099 0.522 89 Q N -3.171 116.627 119.800 -0.003 0.000 2.575 89 Q HA 0.220 4.558 4.340 -0.003 0.000 0.290 89 Q C -1.396 174.606 176.000 0.003 0.000 0.963 89 Q CA -1.014 54.788 55.803 -0.001 0.000 0.783 89 Q CB 2.983 31.721 28.738 -0.000 0.000 1.467 89 Q HN -0.481 7.754 8.270 -0.002 0.033 0.402 90 T N 1.272 115.829 114.554 0.005 0.000 2.788 90 T HA 0.085 4.512 4.350 0.012 -0.070 0.287 90 T C -0.697 174.007 174.700 0.007 0.000 1.007 90 T CA -0.313 61.791 62.100 0.008 0.000 1.005 90 T CB 0.715 69.588 68.868 0.009 0.000 1.012 90 T HN 0.055 8.297 8.240 0.003 0.000 0.530 91 L N -0.528 120.698 121.223 0.006 0.000 2.376 91 L HA 0.606 4.946 4.340 0.001 0.000 0.258 91 L C -2.125 174.744 176.870 -0.002 0.000 1.013 91 L CA -2.446 52.394 54.840 0.001 0.000 0.822 91 L CB 2.852 44.910 42.059 -0.000 0.000 1.388 91 L HN 0.273 8.508 8.230 0.009 0.000 0.413 92 S N -0.716 114.976 115.700 -0.013 0.000 2.607 92 S HA 0.885 5.467 4.470 -0.015 -0.121 0.273 92 S C -1.865 172.690 174.600 -0.075 0.000 1.148 92 S CA -1.225 56.960 58.200 -0.024 0.000 0.833 92 S CB 3.296 66.493 63.200 -0.005 0.000 1.130 92 S HN -0.036 8.264 8.310 -0.016 0.000 0.470 93 L N -6.131 115.032 121.223 -0.099 0.000 2.491 93 L HA 0.528 4.679 4.340 -0.315 0.000 0.254 93 L C -2.282 174.496 176.870 -0.155 0.000 1.048 93 L CA -0.338 54.394 54.840 -0.180 0.000 0.855 93 L CB 3.164 45.183 42.059 -0.068 0.000 1.466 93 L HN 1.007 9.103 8.230 -0.051 0.104 0.409 94 F N -5.489 114.478 119.950 0.027 0.000 2.588 94 F HA 0.927 5.673 4.527 0.075 -0.173 0.310 94 F C -1.139 174.698 175.800 0.061 0.000 1.082 94 F CA -1.700 56.331 58.000 0.052 0.000 0.929 94 F CB 4.285 43.297 39.000 0.021 0.000 1.254 94 F HN -0.205 8.018 8.300 -0.129 0.000 0.455 95 F N -2.911 117.054 119.950 0.025 0.000 2.726 95 F HA 0.411 4.947 4.527 0.014 0.000 0.324 95 F C -1.807 174.001 175.800 0.012 0.000 1.140 95 F CA -1.392 56.615 58.000 0.012 0.000 0.964 95 F CB 4.586 43.586 39.000 -0.001 0.000 1.399 95 F HN 0.726 9.030 8.300 0.182 0.105 0.491 96 T N 1.074 115.697 114.554 0.116 0.000 2.903 96 T HA 0.679 5.220 4.350 0.061 -0.154 0.299 96 T C -1.738 172.995 174.700 0.054 0.000 1.093 96 T CA -1.737 60.402 62.100 0.066 0.000 1.002 96 T CB 1.768 70.664 68.868 0.046 0.000 1.127 96 T HN 0.199 8.518 8.240 0.132 0.000 0.488 97 V N 1.090 121.030 119.914 0.044 0.000 3.007 97 V HA 0.418 4.551 4.120 0.023 0.000 0.311 97 V C -3.037 173.073 176.094 0.027 0.000 1.120 97 V CA -1.641 60.675 62.300 0.027 0.000 0.980 97 V CB 3.075 34.898 31.823 0.001 0.000 1.033 97 V HN 0.531 8.641 8.190 0.056 0.114 0.429 98 L N 0.788 122.022 121.223 0.018 0.000 2.327 98 L HA 0.737 5.220 4.340 0.005 -0.141 0.258 98 L C -2.107 174.772 176.870 0.015 0.000 1.024 98 L CA -1.096 53.751 54.840 0.012 0.000 0.825 98 L CB 5.411 47.476 42.059 0.010 0.000 1.386 98 L HN 0.395 8.495 8.230 0.016 0.140 0.417 99 Q N -0.826 118.979 119.800 0.008 0.000 2.394 99 Q HA 0.257 4.608 4.340 0.018 0.000 0.273 99 Q C -2.133 173.870 176.000 0.006 0.000 1.089 99 Q CA -0.291 55.518 55.803 0.011 0.000 0.812 99 Q CB 3.253 31.996 28.738 0.007 0.000 1.353 99 Q HN -0.081 8.190 8.270 0.002 0.000 0.438 100 D N 2.334 122.738 120.400 0.006 0.000 2.712 100 D HA 0.020 4.661 4.640 0.001 0.000 0.181 100 D C -1.009 175.292 176.300 0.003 0.000 1.434 100 D CA 0.476 54.478 54.000 0.003 0.000 1.446 100 D CB 2.020 42.823 40.800 0.004 0.000 1.609 100 D HN 0.003 8.377 8.370 0.008 0.000 0.340 101 V N 1.768 121.684 119.914 0.003 0.000 2.394 101 V HA 0.400 4.520 4.120 0.001 0.000 0.282 101 V C -2.590 173.505 176.094 0.003 0.000 1.031 101 V CA -3.215 59.086 62.300 0.002 0.000 0.881 101 V CB 1.865 33.690 31.823 0.003 0.000 0.982 101 V HN -0.416 7.776 8.190 0.003 0.000 0.451 102 P HA 0.253 4.675 4.420 0.003 0.000 0.277 102 P C -1.851 175.451 177.300 0.003 0.000 1.240 102 P CA -0.479 62.623 63.100 0.002 0.000 0.798 102 P CB 0.701 32.402 31.700 0.002 0.000 0.979 103 V N 0.609 120.525 119.914 0.003 0.000 3.112 103 V HA 0.319 4.441 4.120 0.003 0.000 0.310 103 V C -1.686 174.410 176.094 0.003 0.000 1.364 103 V CA -2.135 60.167 62.300 0.003 0.000 1.058 103 V CB 2.980 34.805 31.823 0.003 0.000 1.079 103 V HN -0.245 7.947 8.190 0.003 0.000 0.463 104 R N 1.292 121.794 120.500 0.003 0.000 2.402 104 R HA 0.294 4.635 4.340 0.003 0.000 0.290 104 R C -1.823 174.478 176.300 0.003 0.000 1.321 104 R CA -0.281 55.821 56.100 0.003 0.000 1.283 104 R CB 0.304 30.606 30.300 0.002 0.000 1.111 104 R HN 0.198 8.470 8.270 0.003 0.000 0.578 105 D N 2.334 122.736 120.400 0.003 0.000 2.738 105 D HA 0.112 4.754 4.640 0.002 0.000 0.218 105 D C -1.570 174.732 176.300 0.003 0.000 1.345 105 D CA -0.064 53.937 54.000 0.003 0.000 0.943 105 D CB 2.475 43.276 40.800 0.003 0.000 1.514 105 D HN 0.053 8.425 8.370 0.003 0.000 0.585 106 L N 0.732 121.957 121.223 0.003 0.000 2.325 106 L HA 0.421 4.764 4.340 0.004 0.000 0.281 106 L C -0.166 176.706 176.870 0.003 0.000 1.004 106 L CA -0.610 54.232 54.840 0.003 0.000 0.823 106 L CB 0.378 42.439 42.059 0.003 0.000 1.236 106 L HN 0.077 8.308 8.230 0.002 0.000 0.415 107 K N 3.153 123.555 120.400 0.004 0.000 2.607 107 K HA 0.397 4.718 4.320 0.002 0.000 0.287 107 K C -2.729 173.874 176.600 0.006 0.000 0.996 107 K CA -1.919 54.370 56.287 0.003 0.000 0.876 107 K CB 2.164 34.665 32.500 0.002 0.000 1.496 107 K HN 0.066 8.319 8.250 0.005 0.000 0.415 108 P HA 0.318 4.881 4.420 0.009 -0.138 0.286 108 P C -1.090 176.220 177.300 0.017 0.000 1.293 108 P CA -1.012 62.094 63.100 0.009 0.000 0.770 108 P CB 0.994 32.697 31.700 0.005 0.000 1.206 109 A N -3.314 119.523 122.820 0.029 0.000 2.469 109 A HA 0.349 4.684 4.320 0.025 0.000 0.299 109 A C -1.887 175.722 177.584 0.041 0.000 1.098 109 A CA -1.300 50.761 52.037 0.040 0.000 0.737 109 A CB 3.539 22.583 19.000 0.073 0.000 1.312 109 A HN 0.319 8.486 8.150 0.029 0.000 0.414 110 I N -0.211 120.375 120.570 0.027 0.000 2.969 110 I HA 0.328 4.517 4.170 0.033 0.000 0.307 110 I C -2.767 173.357 176.117 0.011 0.000 1.149 110 I CA -1.724 59.589 61.300 0.021 0.000 1.008 110 I CB 5.137 43.142 38.000 0.008 0.000 1.232 110 I HN 0.546 8.767 8.210 0.018 0.000 0.435 111 V N 3.079 122.999 119.914 0.011 0.000 2.971 111 V HA 0.474 4.590 4.120 -0.007 0.000 0.309 111 V C -1.946 174.150 176.094 0.002 0.000 1.130 111 V CA -1.095 61.205 62.300 -0.001 0.000 0.964 111 V CB 3.460 35.276 31.823 -0.012 0.000 1.029 111 V HN 0.768 8.968 8.190 0.016 0.000 0.427 112 K N 2.520 122.920 120.400 -0.000 0.000 2.502 112 K HA 0.464 4.787 4.320 0.004 0.000 0.257 112 K C -2.517 174.087 176.600 0.007 0.000 0.938 112 K CA -0.489 55.800 56.287 0.002 0.000 0.819 112 K CB 5.129 37.627 32.500 -0.004 0.000 1.333 112 K HN 0.921 9.169 8.250 -0.003 0.000 0.434 113 V N 1.423 121.346 119.914 0.014 0.000 2.686 113 V HA 0.229 4.361 4.120 0.020 0.000 0.306 113 V C -2.879 173.238 176.094 0.038 0.000 1.065 113 V CA -0.870 61.443 62.300 0.021 0.000 0.894 113 V CB 3.845 35.677 31.823 0.015 0.000 1.004 113 V HN 0.869 8.976 8.190 0.013 0.091 0.424 114 Y N 6.637 126.929 120.300 -0.014 0.000 2.665 114 Y HA 0.261 4.803 4.550 -0.013 0.000 0.336 114 Y C -2.350 173.521 175.900 -0.048 0.000 1.085 114 Y CA -0.823 57.264 58.100 -0.022 0.000 1.096 114 Y CB 4.180 42.629 38.460 -0.018 0.000 1.301 114 Y HN 0.833 9.141 8.280 0.047 0.000 0.493 115 D N -0.914 119.401 120.400 -0.142 0.000 2.460 115 D HA -0.022 4.572 4.640 -0.077 0.000 0.263 115 D C -1.229 175.035 176.300 -0.060 0.000 1.209 115 D CA -0.086 53.819 54.000 -0.157 0.000 0.818 115 D CB 2.248 42.734 40.800 -0.524 0.000 1.239 115 D HN 0.342 8.520 8.370 -0.321 0.000 0.530 116 Y N -4.456 115.823 120.300 -0.036 0.000 2.770 116 Y HA -0.009 4.582 4.550 0.069 0.000 0.387 116 Y C -2.097 173.863 175.900 0.100 0.000 1.254 116 Y CA 0.462 58.587 58.100 0.042 0.000 1.831 116 Y CB 0.055 38.532 38.460 0.029 0.000 1.478 116 Y HN -0.345 7.911 8.280 -0.040 0.000 0.604 117 Y N 1.166 121.472 120.300 0.010 0.000 2.922 117 Y HA -0.445 4.120 4.550 0.024 0.000 0.464 117 Y C -0.495 175.422 175.900 0.029 0.000 1.226 117 Y CA 3.188 61.302 58.100 0.022 0.000 2.409 117 Y CB -0.365 38.107 38.460 0.019 0.000 1.270 117 Y HN 0.335 8.691 8.280 0.125 0.000 0.632 118 E N -0.706 120.087 120.200 0.987 0.000 4.015 118 E HA -0.240 4.312 4.350 0.336 0.000 0.532 118 E C -0.266 176.410 176.600 0.127 0.000 0.787 118 E CA 2.115 58.739 56.400 0.374 0.000 3.517 118 E CB -0.473 29.562 29.700 0.557 0.000 0.848 118 E HN 0.095 9.751 8.360 2.160 0.000 0.391 119 T N 1.734 116.338 114.554 0.083 0.000 3.182 119 T HA -0.112 4.266 4.350 0.047 0.000 0.274 119 T C -1.133 173.581 174.700 0.024 0.000 0.997 119 T CA 1.430 63.557 62.100 0.045 0.000 1.082 119 T CB -0.371 68.520 68.868 0.038 0.000 1.005 119 T HN -0.204 8.095 8.240 0.097 0.000 0.688 120 D N 3.690 124.097 120.400 0.013 0.000 3.653 120 D HA -0.181 4.445 4.640 -0.023 0.000 0.247 120 D C -1.904 174.377 176.300 -0.032 0.000 1.025 120 D CA 1.205 55.197 54.000 -0.014 0.000 1.053 120 D CB -0.086 40.708 40.800 -0.010 0.000 0.932 120 D HN -0.264 8.118 8.370 0.020 0.000 0.414 121 E N -0.814 119.352 120.200 -0.057 0.000 2.667 121 E HA 0.067 4.394 4.350 -0.040 0.000 0.386 121 E C -2.239 174.317 176.600 -0.073 0.000 1.000 121 E CA -0.130 56.239 56.400 -0.052 0.000 0.722 121 E CB 1.358 31.043 29.700 -0.024 0.000 1.529 121 E HN -0.188 8.129 8.360 -0.071 0.000 0.390 122 F N -1.812 118.119 119.950 -0.031 0.000 2.900 122 F HA 0.242 4.736 4.527 -0.054 0.000 0.321 122 F C -3.027 172.711 175.800 -0.103 0.000 1.160 122 F CA -1.652 56.315 58.000 -0.054 0.000 0.890 122 F CB 1.464 40.441 39.000 -0.039 0.000 1.334 122 F HN -0.495 7.743 8.300 -0.103 0.000 0.459 123 A N -1.915 120.904 122.820 -0.002 0.000 2.413 123 A HA 0.509 4.808 4.320 -0.035 0.000 0.307 123 A C -3.100 174.492 177.584 0.015 0.000 1.087 123 A CA -1.680 50.353 52.037 -0.007 0.000 0.750 123 A CB 3.447 22.455 19.000 0.013 0.000 1.296 123 A HN 0.652 8.814 8.150 0.018 0.000 0.423 124 I N -1.768 118.811 120.570 0.015 0.000 2.722 124 I HA 0.210 4.387 4.170 0.011 0.000 0.295 124 I C -2.115 174.012 176.117 0.017 0.000 1.161 124 I CA -1.368 59.940 61.300 0.014 0.000 1.032 124 I CB 3.601 41.607 38.000 0.011 0.000 1.244 124 I HN 0.102 8.321 8.210 0.016 0.000 0.421 125 A N 6.844 129.675 122.820 0.018 0.000 2.530 125 A HA 0.489 4.823 4.320 0.024 0.000 0.288 125 A C -2.878 174.726 177.584 0.033 0.000 1.172 125 A CA -1.445 50.608 52.037 0.026 0.000 0.733 125 A CB 3.655 22.674 19.000 0.032 0.000 1.320 125 A HN 0.640 8.684 8.150 0.015 0.115 0.419 126 E N -2.114 118.114 120.200 0.046 0.000 2.369 126 E HA 0.165 4.545 4.350 0.051 0.000 0.270 126 E C -1.830 174.832 176.600 0.104 0.000 0.909 126 E CA -1.631 54.802 56.400 0.055 0.000 0.775 126 E CB 3.436 33.153 29.700 0.029 0.000 1.270 126 E HN 0.197 8.585 8.360 0.046 0.000 0.445 127 Y N 1.245 121.543 120.300 -0.004 0.000 2.677 127 Y HA 0.128 4.675 4.550 -0.005 0.000 0.334 127 Y C -2.691 173.206 175.900 -0.005 0.000 1.154 127 Y CA -0.325 57.772 58.100 -0.005 0.000 1.070 127 Y CB 4.382 42.838 38.460 -0.007 0.000 1.294 127 Y HN 0.434 8.648 8.280 0.099 0.126 0.475 128 N N -1.295 117.365 118.700 -0.067 0.000 2.610 128 N HA 0.113 4.862 4.740 0.016 0.000 0.264 128 N C -1.551 173.955 175.510 -0.007 0.000 1.348 128 N CA -0.859 52.175 53.050 -0.026 0.000 0.819 128 N CB 2.709 41.162 38.487 -0.056 0.000 1.521 128 N HN -0.067 8.121 8.380 -0.319 0.000 0.497 129 A N 0.598 123.425 122.820 0.012 0.000 2.515 129 A HA 0.165 4.512 4.320 0.046 0.000 0.263 129 A C -1.408 176.180 177.584 0.007 0.000 1.096 129 A CA -1.306 50.746 52.037 0.024 0.000 0.769 129 A CB -0.738 18.276 19.000 0.023 0.000 1.040 129 A HN 0.329 8.485 8.150 0.010 0.000 0.505 130 P HA 0.015 4.424 4.420 -0.018 0.000 0.230 130 P C -1.318 175.985 177.300 0.006 0.000 1.791 130 P CA -0.356 62.742 63.100 -0.004 0.000 1.020 130 P CB -1.899 29.798 31.700 -0.005 0.000 1.977 131 c N 0.919 119.523 118.600 0.006 0.000 4.607 131 c HA -0.140 4.432 4.570 0.003 0.000 0.286 131 c C -0.364 173.735 174.090 0.015 0.000 1.003 131 c CA -0.132 56.202 56.329 0.008 0.000 2.725 131 c CB -1.414 41.101 42.510 0.009 0.000 1.825 131 c HN -0.048 8.077 8.230 0.001 0.106 0.626 132 S N 0.535 116.245 115.700 0.017 0.000 2.509 132 S HA 0.052 4.537 4.470 0.024 0.000 0.287 132 S C -1.045 173.567 174.600 0.020 0.000 1.248 132 S CA 1.444 59.656 58.200 0.020 0.000 1.089 132 S CB 0.157 63.367 63.200 0.016 0.000 0.900 132 S HN 0.025 8.344 8.310 0.016 0.000 0.496 133 K N 3.594 124.009 120.400 0.026 0.000 2.622 133 K HA 0.032 4.365 4.320 0.021 0.000 0.263 133 K C -2.729 173.890 176.600 0.031 0.000 0.947 133 K CA -0.472 55.831 56.287 0.027 0.000 0.885 133 K CB 2.046 34.562 32.500 0.027 0.000 1.362 133 K HN 0.091 8.359 8.250 0.029 0.000 0.413 134 D N 5.206 125.619 120.400 0.021 0.000 2.420 134 D HA 0.140 4.788 4.640 0.012 0.000 0.255 134 D C -1.872 174.430 176.300 0.004 0.000 1.185 134 D CA -0.256 53.752 54.000 0.013 0.000 0.904 134 D CB 0.838 41.646 40.800 0.013 0.000 1.102 134 D HN 0.114 8.495 8.370 0.017 0.000 0.534 135 L N 5.814 127.036 121.223 -0.001 0.000 2.678 135 L HA 0.426 4.762 4.340 -0.006 0.000 0.250 135 L C -0.981 175.882 176.870 -0.013 0.000 1.455 135 L CA -0.214 54.622 54.840 -0.007 0.000 0.823 135 L CB 0.603 42.660 42.059 -0.003 0.000 1.107 135 L HN -0.264 7.966 8.230 -0.001 0.000 0.514 136 G N 1.593 110.385 108.800 -0.014 0.000 2.583 136 G HA2 -0.069 3.881 3.960 -0.016 0.000 0.215 136 G HA3 -0.069 3.881 3.960 -0.016 0.000 0.215 136 G C -1.354 173.537 174.900 -0.015 0.000 1.481 136 G CA 0.047 45.138 45.100 -0.016 0.000 0.948 136 G HN 0.025 8.203 8.290 -0.012 0.104 0.511 137 N N -3.175 115.518 118.700 -0.013 0.000 6.361 137 N HA 0.016 4.750 4.740 -0.011 0.000 0.121 137 N C -2.005 173.499 175.510 -0.010 0.000 0.988 137 N CA -0.307 52.736 53.050 -0.011 0.000 1.162 137 N CB 1.673 40.154 38.487 -0.010 0.000 1.433 137 N HN 0.178 8.551 8.380 -0.013 0.000 1.190 138 A N 0.000 122.815 122.820 -0.008 0.000 2.254 138 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 138 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 138 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 138 A HN 0.000 8.145 8.150 -0.008 0.000 0.486