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 2jt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKSEEELSDL DATA SEQUENCE FRMWDKNADG YIDLDELKIM LQATGETITE DDIEELMKDG DKNNDGRIDY DATA SEQUENCE DEFLEFMKGV E 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 M HA 0.000 4.439 4.480 -0.069 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 D N -1.202 119.216 120.400 0.031 0.000 2.455 2 D HA 0.081 4.902 4.640 0.301 0.000 0.228 2 D C 0.887 177.211 176.300 0.040 0.000 1.070 2 D CA 0.743 54.813 54.000 0.116 0.000 0.881 2 D CB 0.957 41.807 40.800 0.083 0.000 1.087 2 D HN -0.170 8.198 8.370 -0.004 0.000 0.498 3 D N 1.068 121.447 120.400 -0.035 0.000 2.084 3 D HA -0.191 4.439 4.640 -0.016 0.000 0.194 3 D C 2.296 178.538 176.300 -0.096 0.000 0.990 3 D CA 2.170 56.141 54.000 -0.048 0.000 0.826 3 D CB -0.120 40.648 40.800 -0.053 0.000 0.971 3 D HN 0.091 8.435 8.370 -0.043 0.000 0.453 4 I N -2.396 118.045 120.570 -0.215 0.000 2.300 4 I HA -0.411 3.648 4.170 -0.185 0.000 0.252 4 I C 0.236 176.194 176.117 -0.264 0.000 1.119 4 I CA 2.440 63.560 61.300 -0.300 0.000 1.384 4 I CB -0.201 37.508 38.000 -0.484 0.000 1.062 4 I HN -0.291 7.781 8.210 -0.229 0.000 0.426 5 Y N -4.833 115.453 120.300 -0.024 0.000 2.347 5 Y HA -0.244 4.287 4.550 -0.032 0.000 0.294 5 Y C 1.471 177.354 175.900 -0.029 0.000 1.117 5 Y CA 1.296 59.378 58.100 -0.030 0.000 1.184 5 Y CB -0.947 37.492 38.460 -0.035 0.000 1.047 5 Y HN -0.589 7.405 8.280 -0.261 0.129 0.546 6 K N 1.063 121.530 120.400 0.110 0.000 2.160 6 K HA -0.434 3.921 4.320 0.059 0.000 0.206 6 K C 2.254 178.873 176.600 0.031 0.000 1.047 6 K CA 3.105 59.425 56.287 0.055 0.000 0.930 6 K CB -0.493 32.025 32.500 0.029 0.000 0.720 6 K HN 0.217 8.330 8.250 0.092 0.191 0.450 7 A N -3.740 119.091 122.820 0.019 0.000 1.968 7 A HA -0.081 4.241 4.320 0.003 0.000 0.217 7 A C 1.523 179.117 177.584 0.017 0.000 1.169 7 A CA 2.537 54.578 52.037 0.007 0.000 0.638 7 A CB -0.616 18.377 19.000 -0.011 0.000 0.812 7 A HN -0.315 7.814 8.150 0.011 0.027 0.446 8 A N -0.927 121.916 122.820 0.038 0.000 1.898 8 A HA -0.120 4.215 4.320 0.025 0.000 0.214 8 A C 2.153 179.753 177.584 0.028 0.000 1.183 8 A CA 2.636 54.697 52.037 0.040 0.000 0.622 8 A CB -0.360 18.683 19.000 0.072 0.000 0.824 8 A HN -0.416 7.651 8.150 0.056 0.116 0.444 9 V N -1.436 118.497 119.914 0.032 0.000 2.358 9 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 9 V C 2.149 178.246 176.094 0.005 0.000 1.047 9 V CA 3.228 65.533 62.300 0.008 0.000 1.035 9 V CB -0.309 31.515 31.823 0.002 0.000 0.658 9 V HN 0.281 8.503 8.190 0.053 0.000 0.452 10 E N -1.765 118.440 120.200 0.009 0.000 2.204 10 E HA -0.225 4.126 4.350 0.002 0.000 0.194 10 E C 1.314 177.917 176.600 0.004 0.000 0.989 10 E CA 2.037 58.440 56.400 0.005 0.000 0.824 10 E CB -0.632 29.071 29.700 0.005 0.000 0.756 10 E HN -0.410 7.959 8.360 0.015 0.000 0.477 11 Q N -2.324 117.480 119.800 0.006 0.000 2.384 11 Q HA -0.064 4.278 4.340 0.004 0.000 0.207 11 Q C 0.557 176.561 176.000 0.007 0.000 0.904 11 Q CA 0.028 55.834 55.803 0.005 0.000 0.933 11 Q CB 0.696 29.438 28.738 0.005 0.000 1.077 11 Q HN -0.505 7.634 8.270 0.009 0.136 0.522 12 L N -0.924 120.303 121.223 0.007 0.000 2.371 12 L HA -0.146 4.199 4.340 0.009 0.000 0.234 12 L C 0.279 177.155 176.870 0.010 0.000 1.230 12 L CA 0.866 55.711 54.840 0.008 0.000 0.825 12 L CB 0.656 42.718 42.059 0.004 0.000 1.157 12 L HN -0.629 7.430 8.230 0.007 0.175 0.565 13 T N -3.336 111.226 114.554 0.014 0.000 2.926 13 T HA 0.105 4.464 4.350 0.014 0.000 0.289 13 T C 0.488 175.202 174.700 0.024 0.000 1.054 13 T CA -1.873 60.238 62.100 0.017 0.000 1.015 13 T CB 1.154 70.033 68.868 0.019 0.000 1.167 13 T HN -0.231 8.018 8.240 0.016 0.000 0.526 14 E N 1.371 121.586 120.200 0.025 0.000 2.267 14 E HA -0.382 3.989 4.350 0.034 0.000 0.197 14 E C 1.505 178.132 176.600 0.045 0.000 0.998 14 E CA 2.853 59.273 56.400 0.034 0.000 0.830 14 E CB -0.108 29.610 29.700 0.030 0.000 0.751 14 E HN 0.517 8.890 8.360 0.021 0.000 0.491 15 E N -1.447 118.778 120.200 0.042 0.000 2.038 15 E HA -0.393 3.987 4.350 0.051 0.000 0.195 15 E C 2.242 178.883 176.600 0.069 0.000 1.000 15 E CA 2.919 59.350 56.400 0.051 0.000 0.803 15 E CB -0.549 29.177 29.700 0.043 0.000 0.750 15 E HN -0.604 7.722 8.360 0.035 0.054 0.448 16 Q N -2.926 116.912 119.800 0.063 0.000 2.248 16 Q HA -0.288 4.111 4.340 0.098 0.000 0.208 16 Q C 2.256 178.333 176.000 0.129 0.000 0.984 16 Q CA 2.647 58.500 55.803 0.084 0.000 0.875 16 Q CB -0.845 27.919 28.738 0.044 0.000 0.910 16 Q HN -0.257 8.042 8.270 0.047 0.000 0.433 17 K N -1.074 119.390 120.400 0.106 0.000 2.057 17 K HA -0.350 4.074 4.320 0.172 0.000 0.206 17 K C 2.076 178.783 176.600 0.178 0.000 1.050 17 K CA 3.065 59.440 56.287 0.146 0.000 0.935 17 K CB -0.262 32.296 32.500 0.096 0.000 0.715 17 K HN -0.390 7.754 8.250 0.076 0.151 0.439 18 N N -0.560 118.210 118.700 0.116 0.000 2.106 18 N HA -0.240 4.545 4.740 0.074 0.000 0.188 18 N C 2.019 177.582 175.510 0.088 0.000 1.029 18 N CA 3.060 56.161 53.050 0.086 0.000 0.848 18 N CB 0.080 38.605 38.487 0.063 0.000 1.007 18 N HN -0.464 7.885 8.380 0.097 0.088 0.423 19 E N -0.053 120.216 120.200 0.116 0.000 2.265 19 E HA -0.350 4.054 4.350 0.090 0.000 0.196 19 E C 2.229 178.936 176.600 0.177 0.000 0.996 19 E CA 2.627 59.104 56.400 0.129 0.000 0.832 19 E CB -0.070 29.713 29.700 0.137 0.000 0.756 19 E HN -0.188 8.241 8.360 0.115 0.000 0.491 20 F N 1.122 121.101 119.950 0.048 0.000 2.025 20 F HA -0.252 4.311 4.527 0.060 0.000 0.291 20 F C 0.868 176.589 175.800 -0.131 0.000 1.150 20 F CA 2.738 60.716 58.000 -0.037 0.000 1.166 20 F CB 0.055 39.002 39.000 -0.089 0.000 0.995 20 F HN -0.597 7.738 8.300 0.296 0.142 0.474 21 K N -1.113 118.886 120.400 -0.668 0.000 2.211 21 K HA -0.456 3.315 4.320 -0.915 0.000 0.204 21 K C 2.530 179.029 176.600 -0.168 0.000 1.047 21 K CA 3.348 59.301 56.287 -0.557 0.000 0.935 21 K CB -0.412 31.952 32.500 -0.226 0.000 0.728 21 K HN -0.547 7.600 8.250 -0.172 0.000 0.452 22 A N -1.566 121.189 122.820 -0.109 0.000 1.858 22 A HA -0.253 4.043 4.320 -0.040 0.000 0.216 22 A C 1.361 178.903 177.584 -0.070 0.000 1.190 22 A CA 2.921 54.928 52.037 -0.050 0.000 0.617 22 A CB -0.623 18.376 19.000 -0.001 0.000 0.827 22 A HN -0.148 7.916 8.150 -0.086 0.035 0.443 23 A N -2.307 120.470 122.820 -0.071 0.000 1.903 23 A HA -0.096 4.209 4.320 -0.024 0.000 0.213 23 A C 1.704 179.208 177.584 -0.133 0.000 1.185 23 A CA 2.070 54.078 52.037 -0.049 0.000 0.628 23 A CB -0.080 18.951 19.000 0.053 0.000 0.830 23 A HN -0.753 7.359 8.150 -0.064 0.000 0.446 24 F N -0.945 118.718 119.950 -0.479 0.000 2.120 24 F HA -0.497 3.752 4.527 -0.464 0.000 0.300 24 F C 0.985 176.613 175.800 -0.285 0.000 1.095 24 F CA 3.446 61.111 58.000 -0.558 0.000 1.249 24 F CB -0.125 38.200 39.000 -1.125 0.000 0.995 24 F HN 0.512 8.617 8.300 -0.325 0.000 0.480 25 D N -0.955 119.034 120.400 -0.685 0.000 2.218 25 D HA -0.281 3.691 4.640 -1.114 0.000 0.204 25 D C 2.630 178.690 176.300 -0.400 0.000 0.976 25 D CA 3.556 57.160 54.000 -0.661 0.000 0.853 25 D CB -0.382 40.262 40.800 -0.260 0.000 0.939 25 D HN -0.195 8.002 8.370 -0.273 0.009 0.481 26 I N -0.770 119.651 120.570 -0.248 0.000 2.202 26 I HA -0.452 3.628 4.170 -0.150 0.000 0.242 26 I C 1.217 177.246 176.117 -0.148 0.000 1.091 26 I CA 2.918 64.127 61.300 -0.152 0.000 1.368 26 I CB -0.175 37.778 38.000 -0.079 0.000 1.058 26 I HN -0.456 7.467 8.210 -0.225 0.152 0.410 27 F N -1.151 118.653 119.950 -0.243 0.000 2.075 27 F HA -0.343 4.112 4.527 -0.120 0.000 0.297 27 F C 2.117 177.789 175.800 -0.213 0.000 1.113 27 F CA 3.318 61.208 58.000 -0.183 0.000 1.218 27 F CB 0.686 39.600 39.000 -0.142 0.000 0.984 27 F HN -0.774 7.527 8.300 0.002 0.000 0.472 28 V N -5.917 113.923 119.914 -0.124 0.000 2.626 28 V HA -0.258 3.848 4.120 -0.022 0.000 0.252 28 V C 0.683 176.673 176.094 -0.172 0.000 1.067 28 V CA 1.546 63.739 62.300 -0.179 0.000 1.081 28 V CB 0.629 32.194 31.823 -0.430 0.000 0.686 28 V HN -0.405 7.601 8.190 -0.306 0.000 0.468 29 L N -1.223 119.874 121.223 -0.210 0.000 3.634 29 L HA -0.318 3.983 4.340 -0.162 -0.058 0.423 29 L C -0.291 176.501 176.870 -0.130 0.000 1.253 29 L CA 0.178 54.924 54.840 -0.157 0.000 0.885 29 L CB -1.972 40.012 42.059 -0.125 0.000 1.789 29 L HN -0.369 7.487 8.230 -0.257 0.220 0.904 30 G N -3.963 104.740 108.800 -0.162 0.000 2.324 30 G HA2 -0.398 3.502 3.960 -0.099 0.000 0.292 30 G HA3 -0.398 3.518 3.960 -0.074 0.000 0.292 30 G C -0.981 173.884 174.900 -0.059 0.000 1.079 30 G CA 0.348 45.389 45.100 -0.098 0.000 1.026 30 G HN -0.584 7.554 8.290 -0.246 0.005 0.506 31 A N -0.518 122.266 122.820 -0.060 0.000 2.352 31 A HA 0.171 4.486 4.320 -0.009 0.000 0.299 31 A C -0.000 177.605 177.584 0.035 0.000 1.160 31 A CA -1.111 50.919 52.037 -0.011 0.000 0.933 31 A CB 1.742 20.737 19.000 -0.008 0.000 1.387 31 A HN -0.392 7.690 8.150 -0.112 0.000 0.487 32 E N -2.091 118.136 120.200 0.046 0.000 2.250 32 E HA -0.120 4.270 4.350 0.066 0.000 0.192 32 E C -0.651 176.005 176.600 0.094 0.000 0.986 32 E CA 1.277 57.714 56.400 0.062 0.000 0.849 32 E CB 0.295 30.019 29.700 0.040 0.000 0.797 32 E HN 0.223 8.603 8.360 0.034 0.000 0.482 33 D N -1.103 119.360 120.400 0.104 0.000 2.349 33 D HA 0.031 4.800 4.640 0.215 0.000 0.224 33 D C -1.268 175.117 176.300 0.142 0.000 1.323 33 D CA 0.682 54.768 54.000 0.142 0.000 0.917 33 D CB 0.185 41.039 40.800 0.091 0.000 1.524 33 D HN -0.519 7.899 8.370 0.080 0.000 0.505 34 G N 1.108 110.019 108.800 0.185 0.000 3.005 34 G HA2 0.175 4.213 3.960 0.130 0.000 0.342 34 G HA3 0.175 4.206 3.960 0.118 0.000 0.342 34 G C -0.201 174.807 174.900 0.180 0.000 1.101 34 G CA -0.732 44.460 45.100 0.153 0.000 1.225 34 G HN -0.081 8.365 8.290 0.261 0.000 0.462 35 S N 4.918 120.705 115.700 0.144 0.000 2.430 35 S HA -0.079 4.478 4.470 0.145 0.000 0.282 35 S C -0.083 174.524 174.600 0.013 0.000 1.186 35 S CA 0.693 58.956 58.200 0.106 0.000 1.060 35 S CB 0.393 63.651 63.200 0.096 0.000 0.966 35 S HN -0.102 8.286 8.310 0.129 0.000 0.501 36 I N 6.516 127.000 120.570 -0.143 0.000 2.664 36 I HA -0.198 3.610 4.170 -0.603 0.000 0.284 36 I C -0.004 176.011 176.117 -0.171 0.000 1.154 36 I CA 0.662 61.693 61.300 -0.449 0.000 1.402 36 I CB -0.021 37.521 38.000 -0.764 0.000 1.395 36 I HN -0.003 8.152 8.210 -0.092 0.000 0.545 37 S N 7.571 123.236 115.700 -0.058 0.000 2.563 37 S HA -0.177 4.305 4.470 0.020 0.000 0.284 37 S C 1.960 176.562 174.600 0.002 0.000 1.331 37 S CA 1.608 59.818 58.200 0.016 0.000 1.047 37 S CB 0.964 64.208 63.200 0.074 0.000 0.859 37 S HN 0.310 8.620 8.310 -0.001 0.000 0.514 38 T N 6.123 120.686 114.554 0.014 0.000 2.699 38 T HA -0.347 4.005 4.350 0.003 0.000 0.268 38 T C 2.079 176.793 174.700 0.024 0.000 1.036 38 T CA 3.481 65.589 62.100 0.013 0.000 1.147 38 T CB -0.469 68.408 68.868 0.015 0.000 0.862 38 T HN 0.415 8.667 8.240 0.020 0.000 0.446 39 K N 0.224 120.646 120.400 0.038 0.000 2.281 39 K HA -0.314 4.029 4.320 0.038 0.000 0.203 39 K C 0.456 177.097 176.600 0.068 0.000 1.046 39 K CA 2.460 58.776 56.287 0.048 0.000 0.938 39 K CB -0.538 31.993 32.500 0.052 0.000 0.737 39 K HN 0.283 8.551 8.250 0.039 0.005 0.458 40 E N -3.907 116.344 120.200 0.086 0.000 2.452 40 E HA 0.054 4.498 4.350 0.155 0.000 0.197 40 E C 1.279 177.932 176.600 0.088 0.000 1.022 40 E CA -0.370 56.117 56.400 0.145 0.000 0.890 40 E CB 0.135 30.019 29.700 0.307 0.000 0.918 40 E HN -0.381 7.843 8.360 0.068 0.177 0.496 41 L N 0.758 121.998 121.223 0.028 0.000 2.261 41 L HA -0.252 4.092 4.340 0.007 0.000 0.216 41 L C 1.108 177.995 176.870 0.028 0.000 1.114 41 L CA 2.156 57.004 54.840 0.013 0.000 0.777 41 L CB -0.320 41.736 42.059 -0.005 0.000 0.910 41 L HN 0.005 8.051 8.230 0.023 0.198 0.440 42 G N -4.734 104.090 108.800 0.039 0.000 2.551 42 G HA2 -0.185 3.785 3.960 0.017 0.000 0.216 42 G HA3 -0.185 3.794 3.960 0.032 0.000 0.216 42 G C 0.990 175.923 174.900 0.056 0.000 1.137 42 G CA 1.246 46.367 45.100 0.035 0.000 0.798 42 G HN -0.171 8.105 8.290 0.045 0.040 0.536 43 K N 1.935 122.390 120.400 0.092 0.000 2.137 43 K HA -0.023 4.345 4.320 0.081 0.000 0.202 43 K C 2.361 179.042 176.600 0.135 0.000 1.052 43 K CA 2.108 58.462 56.287 0.112 0.000 0.961 43 K CB 0.277 32.866 32.500 0.148 0.000 0.741 43 K HN -0.211 7.927 8.250 0.103 0.173 0.452 44 V N -2.234 117.783 119.914 0.172 0.000 2.453 44 V HA -0.433 3.832 4.120 0.242 0.000 0.252 44 V C 1.702 177.879 176.094 0.138 0.000 1.068 44 V CA 3.866 66.287 62.300 0.202 0.000 1.070 44 V CB -0.412 31.558 31.823 0.244 0.000 0.664 44 V HN -0.358 7.932 8.190 0.166 0.000 0.461 45 M N -2.333 117.314 119.600 0.078 0.000 2.156 45 M HA -0.260 4.238 4.480 0.030 0.000 0.264 45 M C 2.441 178.768 176.300 0.044 0.000 1.067 45 M CA 1.706 57.029 55.300 0.037 0.000 1.131 45 M CB -1.111 31.490 32.600 0.002 0.000 1.368 45 M HN -0.624 7.684 8.290 0.070 0.024 0.416 46 R N 0.356 120.885 120.500 0.049 0.000 2.152 46 R HA -0.200 4.159 4.340 0.032 0.000 0.232 46 R C 2.694 179.022 176.300 0.047 0.000 1.117 46 R CA 2.719 58.844 56.100 0.042 0.000 0.981 46 R CB -0.426 29.898 30.300 0.040 0.000 0.870 46 R HN -0.566 7.658 8.270 0.055 0.079 0.451 47 M N -1.205 118.435 119.600 0.066 0.000 2.476 47 M HA -0.221 4.289 4.480 0.049 0.000 0.262 47 M C 0.806 177.143 176.300 0.062 0.000 1.079 47 M CA 2.908 58.247 55.300 0.066 0.000 1.104 47 M CB 0.246 32.901 32.600 0.090 0.000 1.409 47 M HN -0.386 7.837 8.290 0.082 0.117 0.467 48 L N -2.311 118.951 121.223 0.065 0.000 2.688 48 L HA 0.137 4.515 4.340 0.063 0.000 0.234 48 L C 0.068 176.962 176.870 0.041 0.000 1.192 48 L CA -0.929 53.947 54.840 0.059 0.000 0.984 48 L CB -0.494 41.606 42.059 0.068 0.000 1.232 48 L HN -0.710 7.381 8.230 0.066 0.179 0.465 49 G N 0.449 109.269 108.800 0.035 0.000 2.434 49 G HA2 -0.442 3.532 3.960 0.024 0.000 0.224 49 G HA3 -0.442 3.533 3.960 0.025 0.000 0.224 49 G C -1.728 173.185 174.900 0.022 0.000 0.807 49 G CA 0.628 45.743 45.100 0.026 0.000 1.113 49 G HN -0.452 7.756 8.290 0.038 0.104 0.327 50 Q N 1.576 121.387 119.800 0.019 0.000 2.975 50 Q HA 0.069 4.416 4.340 0.012 0.000 0.324 50 Q C -2.261 173.747 176.000 0.012 0.000 0.830 50 Q CA -0.716 55.095 55.803 0.014 0.000 0.818 50 Q CB 3.116 31.860 28.738 0.011 0.000 1.440 50 Q HN 0.130 8.412 8.270 0.020 0.000 0.475 51 N N 0.287 118.992 118.700 0.008 0.000 3.112 51 N HA 0.345 5.091 4.740 0.010 0.000 0.270 51 N C -2.059 173.454 175.510 0.006 0.000 1.385 51 N CA -1.100 51.955 53.050 0.008 0.000 0.986 51 N CB -0.123 38.368 38.487 0.006 0.000 1.261 51 N HN 0.144 8.528 8.380 0.006 0.000 0.495 52 P HA 0.289 4.708 4.420 -0.002 0.000 0.288 52 P C -1.304 175.999 177.300 0.005 0.000 1.291 52 P CA -0.264 62.838 63.100 0.004 0.000 0.766 52 P CB 0.933 32.638 31.700 0.008 0.000 1.242 53 T N -6.411 108.146 114.554 0.004 0.000 3.262 53 T HA 0.256 4.611 4.350 0.008 0.000 0.336 53 T C -1.607 173.097 174.700 0.007 0.000 0.911 53 T CA -2.636 59.468 62.100 0.006 0.000 1.154 53 T CB 0.438 69.308 68.868 0.003 0.000 1.007 53 T HN -0.301 7.940 8.240 0.001 0.000 0.488 54 P HA -0.069 4.359 4.420 0.013 0.000 0.226 54 P C 0.955 178.263 177.300 0.013 0.000 1.153 54 P CA 0.950 64.059 63.100 0.015 0.000 0.777 54 P CB 0.553 32.266 31.700 0.022 0.000 0.794 55 E N -2.006 118.201 120.200 0.011 0.000 2.152 55 E HA -0.186 4.171 4.350 0.011 0.000 0.192 55 E C 1.843 178.448 176.600 0.008 0.000 0.983 55 E CA 2.556 58.961 56.400 0.010 0.000 0.818 55 E CB -0.297 29.409 29.700 0.009 0.000 0.758 55 E HN 0.563 8.874 8.360 0.010 0.056 0.467 56 E N -1.370 118.834 120.200 0.006 0.000 2.158 56 E HA -0.209 4.145 4.350 0.006 0.000 0.191 56 E C 2.224 178.827 176.600 0.005 0.000 0.982 56 E CA 1.681 58.085 56.400 0.005 0.000 0.823 56 E CB 0.136 29.839 29.700 0.004 0.000 0.766 56 E HN -0.699 7.664 8.360 0.006 0.000 0.468 57 L N 0.598 121.823 121.223 0.004 0.000 2.013 57 L HA -0.319 4.020 4.340 -0.002 0.000 0.212 57 L C 1.097 177.970 176.870 0.006 0.000 1.073 57 L CA 3.012 57.853 54.840 0.002 0.000 0.753 57 L CB -0.328 41.732 42.059 0.002 0.000 0.890 57 L HN -0.730 7.502 8.230 0.004 0.000 0.432 58 Q N -2.511 117.295 119.800 0.009 0.000 2.248 58 Q HA -0.420 3.927 4.340 0.011 0.000 0.208 58 Q C 2.448 178.454 176.000 0.009 0.000 0.984 58 Q CA 3.178 58.988 55.803 0.010 0.000 0.875 58 Q CB -0.343 28.402 28.738 0.012 0.000 0.910 58 Q HN -0.347 7.929 8.270 0.009 0.000 0.433 59 E N -1.787 118.418 120.200 0.008 0.000 2.216 59 E HA -0.188 4.167 4.350 0.008 0.000 0.192 59 E C 1.907 178.512 176.600 0.009 0.000 0.988 59 E CA 2.110 58.515 56.400 0.008 0.000 0.834 59 E CB -0.132 29.572 29.700 0.008 0.000 0.772 59 E HN -0.398 7.811 8.360 0.008 0.155 0.479 60 M N 0.572 120.177 119.600 0.009 0.000 2.062 60 M HA -0.323 4.165 4.480 0.013 0.000 0.259 60 M C 2.028 178.335 176.300 0.011 0.000 1.076 60 M CA 4.047 59.353 55.300 0.010 0.000 1.122 60 M CB 0.325 32.930 32.600 0.007 0.000 1.312 60 M HN -0.306 7.840 8.290 0.007 0.148 0.412 61 I N -1.738 118.837 120.570 0.009 0.000 2.335 61 I HA -0.458 3.824 4.170 0.011 -0.105 0.251 61 I C 1.418 177.542 176.117 0.011 0.000 1.129 61 I CA 3.332 64.638 61.300 0.010 0.000 1.402 61 I CB -0.386 37.620 38.000 0.010 0.000 1.069 61 I HN -0.572 7.643 8.210 0.007 0.000 0.424 62 D N -1.901 118.505 120.400 0.011 0.000 2.116 62 D HA -0.261 4.386 4.640 0.010 0.000 0.193 62 D C 1.548 177.854 176.300 0.010 0.000 0.998 62 D CA 2.748 56.754 54.000 0.010 0.000 0.836 62 D CB 0.016 40.821 40.800 0.009 0.000 0.951 62 D HN -0.572 7.786 8.370 0.010 0.019 0.449 63 E N -3.013 117.194 120.200 0.010 0.000 2.075 63 E HA 0.016 4.371 4.350 0.009 0.000 0.190 63 E C 0.492 177.099 176.600 0.012 0.000 0.969 63 E CA 1.052 57.458 56.400 0.010 0.000 0.815 63 E CB 1.968 31.674 29.700 0.010 0.000 0.776 63 E HN -0.385 7.981 8.360 0.011 0.000 0.457 64 V N -5.471 114.451 119.914 0.014 0.000 2.711 64 V HA 0.244 4.373 4.120 0.015 0.000 0.304 64 V C -1.244 174.860 176.094 0.017 0.000 1.097 64 V CA -0.851 61.458 62.300 0.016 0.000 0.906 64 V CB 2.489 34.324 31.823 0.020 0.000 1.015 64 V HN 0.061 8.259 8.190 0.014 0.000 0.427 65 D N 6.316 126.725 120.400 0.016 0.000 2.349 65 D HA -0.052 4.595 4.640 0.012 0.000 0.214 65 D C 0.233 176.542 176.300 0.016 0.000 1.063 65 D CA -0.705 53.304 54.000 0.014 0.000 0.847 65 D CB 0.426 41.234 40.800 0.014 0.000 0.933 65 D HN 0.522 8.901 8.370 0.016 0.000 0.513 66 E N -4.190 116.023 120.200 0.022 0.000 3.170 66 E HA -0.252 4.119 4.350 0.035 0.000 0.284 66 E C -1.893 174.721 176.600 0.023 0.000 0.967 66 E CA 1.410 57.827 56.400 0.028 0.000 0.919 66 E CB -0.447 29.271 29.700 0.030 0.000 1.469 66 E HN 0.325 8.631 8.360 0.023 0.067 0.444 67 D N -6.688 113.724 120.400 0.019 0.000 1.149 67 D HA 0.064 4.714 4.640 0.017 0.000 0.854 67 D C -0.807 175.503 176.300 0.015 0.000 0.417 67 D CA -0.013 53.997 54.000 0.017 0.000 1.373 67 D CB 0.260 41.071 40.800 0.018 0.000 1.015 67 D HN -0.410 7.914 8.370 0.018 0.057 0.406 68 G N 0.365 109.174 108.800 0.015 0.000 2.204 68 G HA2 -0.328 3.673 3.960 0.014 0.000 0.244 68 G HA3 -0.328 3.640 3.960 0.013 0.000 0.244 68 G C 0.257 175.166 174.900 0.015 0.000 1.062 68 G CA 0.479 45.587 45.100 0.014 0.000 0.798 68 G HN -0.128 8.284 8.290 0.016 -0.112 0.496 69 S N -0.420 115.291 115.700 0.017 0.000 2.566 69 S HA 0.162 4.642 4.470 0.018 0.000 0.234 69 S C 1.146 175.758 174.600 0.021 0.000 1.075 69 S CA -0.051 58.161 58.200 0.020 0.000 0.926 69 S CB 1.882 65.096 63.200 0.023 0.000 0.811 69 S HN -0.003 8.810 8.310 0.018 -0.492 0.518 70 G N 3.181 111.994 108.800 0.021 0.000 2.195 70 G HA2 -0.254 3.718 3.960 0.020 0.000 0.224 70 G HA3 -0.254 3.720 3.960 0.023 0.000 0.224 70 G C -1.639 173.276 174.900 0.024 0.000 0.990 70 G CA -0.013 45.100 45.100 0.022 0.000 0.639 70 G HN 0.143 8.644 8.290 0.020 -0.199 0.514 71 T N -2.233 112.338 114.554 0.027 0.000 2.883 71 T HA 0.299 4.663 4.350 0.024 0.000 0.284 71 T C -0.915 173.804 174.700 0.032 0.000 1.041 71 T CA -2.376 59.741 62.100 0.029 0.000 1.007 71 T CB 2.881 71.773 68.868 0.040 0.000 1.220 71 T HN -0.780 7.412 8.240 0.027 0.064 0.552 72 V N 1.846 121.781 119.914 0.034 0.000 2.326 72 V HA 0.257 4.582 4.120 0.056 -0.171 0.281 72 V C -1.386 174.776 176.094 0.113 0.000 1.015 72 V CA -1.486 60.850 62.300 0.060 0.000 0.823 72 V CB 0.865 32.719 31.823 0.053 0.000 1.009 72 V HN 0.091 8.293 8.190 0.020 0.000 0.436 73 D N 4.773 125.253 120.400 0.133 0.000 2.469 73 D HA 0.065 4.854 4.640 0.249 0.000 0.278 73 D C 0.823 177.299 176.300 0.293 0.000 1.231 73 D CA -0.788 53.338 54.000 0.210 0.000 1.075 73 D CB 1.854 42.739 40.800 0.141 0.000 1.121 73 D HN -0.831 7.760 8.370 0.098 -0.162 0.571 74 F N -0.931 119.027 119.950 0.014 0.000 2.031 74 F HA -0.295 4.217 4.527 -0.025 0.000 0.295 74 F C 1.922 177.644 175.800 -0.130 0.000 1.133 74 F CA 3.801 61.756 58.000 -0.076 0.000 1.188 74 F CB -0.013 38.909 39.000 -0.130 0.000 0.974 74 F HN 0.298 8.905 8.300 0.510 0.000 0.473 75 D N -2.260 118.204 120.400 0.108 0.000 2.133 75 D HA -0.316 4.296 4.640 -0.046 0.000 0.195 75 D C 2.741 179.032 176.300 -0.016 0.000 0.997 75 D CA 3.605 57.608 54.000 0.005 0.000 0.840 75 D CB -0.522 40.286 40.800 0.013 0.000 0.947 75 D HN -0.085 8.572 8.370 0.163 -0.190 0.452 76 E N 0.195 120.412 120.200 0.028 0.000 2.058 76 E HA -0.358 3.964 4.350 -0.046 0.000 0.194 76 E C 2.199 178.786 176.600 -0.021 0.000 0.997 76 E CA 2.812 59.212 56.400 -0.001 0.000 0.801 76 E CB 0.051 29.774 29.700 0.038 0.000 0.746 76 E HN -0.675 8.133 8.360 0.067 -0.409 0.450 77 F N 1.057 120.945 119.950 -0.103 0.000 2.084 77 F HA -0.302 4.171 4.527 -0.090 0.000 0.296 77 F C 1.487 177.183 175.800 -0.174 0.000 1.111 77 F CA 3.592 61.526 58.000 -0.109 0.000 1.224 77 F CB 0.296 39.272 39.000 -0.041 0.000 0.991 77 F HN -0.192 8.228 8.300 0.199 0.000 0.471 78 L N -1.136 120.082 121.223 -0.009 0.000 2.081 78 L HA -0.474 3.810 4.340 -0.093 0.000 0.212 78 L C 2.209 178.946 176.870 -0.222 0.000 1.080 78 L CA 4.163 58.910 54.840 -0.155 0.000 0.754 78 L CB -0.626 41.289 42.059 -0.241 0.000 0.893 78 L HN 0.353 8.591 8.230 0.012 0.000 0.433 79 V N -1.114 118.654 119.914 -0.243 0.000 2.283 79 V HA -0.582 3.355 4.120 -0.305 0.000 0.243 79 V C 1.805 177.602 176.094 -0.495 0.000 1.039 79 V CA 4.573 66.653 62.300 -0.368 0.000 1.016 79 V CB -0.109 31.480 31.823 -0.391 0.000 0.650 79 V HN 0.093 8.153 8.190 -0.189 0.016 0.449 80 M N 0.246 119.583 119.600 -0.438 0.000 2.117 80 M HA -0.419 3.814 4.480 -0.411 0.000 0.262 80 M C 2.038 178.103 176.300 -0.391 0.000 1.065 80 M CA 3.144 58.198 55.300 -0.409 0.000 1.114 80 M CB -0.352 32.036 32.600 -0.353 0.000 1.361 80 M HN -0.398 7.671 8.290 -0.368 0.000 0.408 81 M N -1.050 118.255 119.600 -0.490 0.000 2.073 81 M HA -0.319 3.914 4.480 -0.412 0.000 0.258 81 M C 2.934 179.104 176.300 -0.215 0.000 1.070 81 M CA 3.096 58.156 55.300 -0.401 0.000 1.103 81 M CB -0.827 31.531 32.600 -0.403 0.000 1.321 81 M HN 0.346 8.276 8.290 -0.585 0.009 0.405 82 V N -1.574 118.228 119.914 -0.187 0.000 2.719 82 V HA -0.403 3.678 4.120 -0.064 0.000 0.252 82 V C 1.070 177.125 176.094 -0.064 0.000 1.065 82 V CA 2.161 64.405 62.300 -0.093 0.000 1.086 82 V CB -0.195 31.598 31.823 -0.050 0.000 0.700 82 V HN -0.715 7.337 8.190 -0.230 0.000 0.467 83 R N -0.192 120.217 120.500 -0.152 0.000 2.117 83 R HA -0.358 4.062 4.340 0.133 0.000 0.243 83 R C 2.040 178.333 176.300 -0.012 0.000 1.143 83 R CA 3.309 59.368 56.100 -0.069 0.000 0.968 83 R CB -0.321 29.821 30.300 -0.263 0.000 0.863 83 R HN 0.198 8.186 8.270 -0.269 0.120 0.444 84 S N -2.608 113.054 115.700 -0.064 0.000 2.387 84 S HA -0.157 4.298 4.470 -0.024 0.000 0.226 84 S C 1.128 175.717 174.600 -0.018 0.000 1.026 84 S CA 2.605 60.781 58.200 -0.040 0.000 0.972 84 S CB 0.168 63.330 63.200 -0.063 0.000 0.814 84 S HN -0.550 7.676 8.310 -0.115 0.015 0.477 85 M N 0.736 120.323 119.600 -0.021 0.000 2.195 85 M HA -0.348 4.127 4.480 -0.008 0.000 0.260 85 M C 0.281 176.585 176.300 0.007 0.000 1.066 85 M CA 3.069 58.365 55.300 -0.006 0.000 1.089 85 M CB 0.263 32.860 32.600 -0.006 0.000 1.377 85 M HN -0.599 7.571 8.290 -0.039 0.096 0.411 86 K N -1.173 119.239 120.400 0.020 0.000 2.489 86 K HA -0.086 4.247 4.320 0.021 0.000 0.278 86 K C -0.901 175.708 176.600 0.014 0.000 1.000 86 K CA 0.703 57.005 56.287 0.025 0.000 1.012 86 K CB -0.088 32.441 32.500 0.048 0.000 0.903 86 K HN -0.788 7.453 8.250 0.027 0.025 0.485 87 D N 0.663 121.068 120.400 0.009 0.000 3.908 87 D HA -0.278 4.363 4.640 0.002 0.000 0.237 87 D C -1.395 174.907 176.300 0.003 0.000 1.091 87 D CA 1.122 55.124 54.000 0.004 0.000 1.147 87 D CB -0.001 40.802 40.800 0.005 0.000 0.857 87 D HN 0.058 8.433 8.370 0.008 0.000 0.410 88 D N 0.786 121.187 120.400 0.002 0.000 2.652 88 D HA 0.093 4.733 4.640 0.001 0.000 0.285 88 D C -1.523 174.777 176.300 0.000 0.000 1.173 88 D CA -0.554 53.447 54.000 0.001 0.000 0.981 88 D CB 1.586 42.387 40.800 0.002 0.000 1.440 88 D HN -0.438 7.933 8.370 0.001 0.000 0.485 89 S N -1.012 114.688 115.700 0.000 0.000 3.021 89 S HA 0.062 4.531 4.470 -0.002 0.000 0.252 89 S C -1.566 173.034 174.600 -0.000 0.000 0.996 89 S CA 0.224 58.424 58.200 -0.001 0.000 1.084 89 S CB 0.354 63.554 63.200 -0.001 0.000 1.021 89 S HN 0.098 8.409 8.310 0.001 0.000 0.566 90 K N 0.323 120.724 120.400 0.001 0.000 2.762 90 K HA 0.238 4.559 4.320 0.001 0.000 0.272 90 K C -1.933 174.670 176.600 0.005 0.000 1.093 90 K CA -0.161 56.128 56.287 0.003 0.000 1.048 90 K CB 0.396 32.899 32.500 0.005 0.000 1.304 90 K HN -0.608 7.903 8.250 0.002 -0.260 0.511 91 G N 1.090 109.892 108.800 0.004 0.000 3.743 91 G HA2 0.074 4.041 3.960 0.010 0.000 0.289 91 G HA3 0.074 4.038 3.960 0.006 0.000 0.289 91 G C -0.782 174.122 174.900 0.006 0.000 2.097 91 G CA 0.242 45.346 45.100 0.007 0.000 0.624 91 G HN 0.033 8.324 8.290 0.001 0.000 0.402 92 K N 1.495 121.900 120.400 0.008 0.000 2.508 92 K HA 0.287 4.611 4.320 0.006 0.000 0.260 92 K C 0.032 176.644 176.600 0.019 0.000 0.949 92 K CA -0.743 55.548 56.287 0.007 0.000 0.834 92 K CB 2.657 35.155 32.500 -0.003 0.000 1.365 92 K HN -0.495 7.762 8.250 0.011 0.000 0.437 93 S N 1.327 117.041 115.700 0.024 0.000 2.501 93 S HA 0.050 4.546 4.470 0.044 0.000 0.220 93 S C 1.176 175.812 174.600 0.060 0.000 0.997 93 S CA 0.812 59.037 58.200 0.042 0.000 0.919 93 S CB 0.607 63.833 63.200 0.042 0.000 0.778 93 S HN 0.403 8.723 8.310 0.017 0.000 0.523 94 E N 1.363 121.584 120.200 0.036 0.000 2.097 94 E HA -0.360 4.031 4.350 0.067 0.000 0.196 94 E C 1.808 178.450 176.600 0.070 0.000 1.000 94 E CA 3.408 59.827 56.400 0.031 0.000 0.804 94 E CB -0.225 29.441 29.700 -0.056 0.000 0.740 94 E HN 0.343 8.669 8.360 0.014 0.043 0.454 95 E N -2.652 117.578 120.200 0.051 0.000 2.097 95 E HA -0.355 4.028 4.350 0.056 0.000 0.196 95 E C 2.673 179.332 176.600 0.098 0.000 1.000 95 E CA 3.398 59.835 56.400 0.062 0.000 0.804 95 E CB -0.374 29.352 29.700 0.043 0.000 0.740 95 E HN 0.052 8.422 8.360 0.033 0.009 0.454 96 E N -1.218 119.044 120.200 0.104 0.000 2.158 96 E HA -0.150 4.268 4.350 0.113 0.000 0.191 96 E C 2.652 179.361 176.600 0.182 0.000 0.982 96 E CA 1.977 58.450 56.400 0.122 0.000 0.823 96 E CB 0.097 29.856 29.700 0.098 0.000 0.766 96 E HN -0.556 7.750 8.360 0.087 0.106 0.468 97 L N -0.897 120.459 121.223 0.222 0.000 2.141 97 L HA -0.251 4.277 4.340 0.313 0.000 0.209 97 L C 1.905 179.050 176.870 0.458 0.000 1.094 97 L CA 2.785 57.834 54.840 0.349 0.000 0.763 97 L CB -0.222 42.091 42.059 0.422 0.000 0.908 97 L HN -0.012 8.227 8.230 0.181 0.100 0.437 98 S N -0.080 115.846 115.700 0.376 0.000 2.370 98 S HA -0.343 4.417 4.470 0.484 0.000 0.226 98 S C 2.087 176.869 174.600 0.305 0.000 1.033 98 S CA 3.478 61.891 58.200 0.354 0.000 1.011 98 S CB -0.699 62.623 63.200 0.204 0.000 0.852 98 S HN 0.232 8.687 8.310 0.277 0.022 0.457 99 D N 2.469 123.012 120.400 0.239 0.000 2.087 99 D HA -0.216 4.516 4.640 0.153 0.000 0.192 99 D C 2.018 178.458 176.300 0.233 0.000 0.993 99 D CA 3.106 57.220 54.000 0.191 0.000 0.828 99 D CB -0.044 40.846 40.800 0.149 0.000 0.968 99 D HN -0.854 7.640 8.370 0.219 0.007 0.448 100 L N -0.518 120.905 121.223 0.333 0.000 1.989 100 L HA -0.392 4.180 4.340 0.387 0.000 0.211 100 L C 1.434 178.613 176.870 0.515 0.000 1.071 100 L CA 3.402 58.542 54.840 0.500 0.000 0.749 100 L CB -0.014 42.436 42.059 0.652 0.000 0.890 100 L HN -0.885 7.540 8.230 0.326 0.000 0.431 101 F N -2.260 117.822 119.950 0.220 0.000 2.141 101 F HA -0.480 3.461 4.527 -0.977 0.000 0.300 101 F C 0.715 176.409 175.800 -0.177 0.000 1.079 101 F CA 3.525 61.341 58.000 -0.307 0.000 1.264 101 F CB 0.180 38.937 39.000 -0.405 0.000 1.011 101 F HN -0.126 8.531 8.300 0.595 0.000 0.487 102 R N -1.490 119.072 120.500 0.103 0.000 2.062 102 R HA -0.263 4.182 4.340 -0.018 -0.116 0.229 102 R C 2.339 178.585 176.300 -0.090 0.000 1.128 102 R CA 2.384 58.490 56.100 0.011 0.000 0.960 102 R CB -0.082 30.261 30.300 0.071 0.000 0.855 102 R HN -0.622 7.662 8.270 0.227 0.123 0.432 103 M N -0.203 119.348 119.600 -0.082 0.000 2.202 103 M HA -0.307 4.045 4.480 -0.214 0.000 0.262 103 M C 0.605 176.656 176.300 -0.415 0.000 1.063 103 M CA 3.108 58.253 55.300 -0.257 0.000 1.097 103 M CB -0.143 32.265 32.600 -0.320 0.000 1.382 103 M HN -0.670 7.554 8.290 0.019 0.078 0.413 104 W N -6.823 114.336 121.300 -0.235 0.000 3.278 104 W HA 0.012 4.560 4.660 -0.186 0.000 0.308 104 W C -1.478 174.778 176.519 -0.438 0.000 1.253 104 W CA -0.859 56.294 57.345 -0.319 0.000 1.759 104 W CB 0.255 29.464 29.460 -0.418 0.000 1.093 104 W HN -0.616 7.514 8.180 -0.051 0.019 0.648 105 D N -1.663 118.572 120.400 -0.274 0.000 2.364 105 D HA 0.250 5.175 4.640 -0.240 -0.429 0.251 105 D C -1.386 174.812 176.300 -0.170 0.000 1.282 105 D CA -0.114 53.706 54.000 -0.301 0.000 0.927 105 D CB 1.235 41.686 40.800 -0.581 0.000 1.267 105 D HN -0.387 7.608 8.370 -0.240 0.231 0.531 106 K N 3.875 124.202 120.400 -0.122 0.000 2.533 106 K HA 0.314 4.592 4.320 -0.069 0.000 0.207 106 K C -1.162 175.403 176.600 -0.059 0.000 1.052 106 K CA -1.049 55.189 56.287 -0.082 0.000 1.030 106 K CB -0.691 31.758 32.500 -0.084 0.000 1.522 106 K HN -0.079 8.205 8.250 -0.121 -0.107 0.543 107 N N 1.542 120.213 118.700 -0.049 0.000 2.714 107 N HA 0.012 4.735 4.740 -0.028 0.000 0.312 107 N C -1.645 173.853 175.510 -0.020 0.000 1.297 107 N CA 0.901 53.932 53.050 -0.032 0.000 1.582 107 N CB 1.559 40.027 38.487 -0.031 0.000 0.778 107 N HN 0.219 8.568 8.380 -0.052 0.000 1.341 108 A N 0.235 123.044 122.820 -0.018 0.000 2.240 108 A HA 0.032 4.348 4.320 -0.006 0.000 0.225 108 A C -1.702 175.880 177.584 -0.003 0.000 2.778 108 A CA 1.002 53.035 52.037 -0.007 0.000 1.834 108 A CB -0.838 18.161 19.000 -0.002 0.000 0.363 108 A HN 0.083 8.219 8.150 -0.023 0.000 0.767 109 D N -1.127 119.267 120.400 -0.011 0.000 2.602 109 D HA 0.037 4.688 4.640 0.019 0.000 0.284 109 D C 1.107 177.361 176.300 -0.077 0.000 1.065 109 D CA 0.075 54.077 54.000 0.003 0.000 0.923 109 D CB 1.280 42.110 40.800 0.051 0.000 1.373 109 D HN 0.120 8.475 8.370 -0.025 0.000 0.492 110 G N 1.285 110.027 108.800 -0.096 0.000 2.204 110 G HA2 -0.404 3.733 3.960 0.047 0.000 0.244 110 G HA3 -0.404 3.467 3.960 -0.148 0.000 0.244 110 G C -1.853 172.847 174.900 -0.334 0.000 1.062 110 G CA 0.296 45.325 45.100 -0.119 0.000 0.798 110 G HN -0.322 8.127 8.290 -0.073 -0.203 0.496 111 Y N -3.906 116.361 120.300 -0.055 0.000 2.482 111 Y HA 0.230 4.758 4.550 -0.037 0.000 0.334 111 Y C -1.246 174.530 175.900 -0.206 0.000 1.091 111 Y CA -1.587 56.464 58.100 -0.082 0.000 1.027 111 Y CB 3.324 41.788 38.460 0.006 0.000 1.306 111 Y HN -0.513 8.188 8.280 -0.085 -0.472 0.446 112 I N 3.804 124.336 120.570 -0.064 0.000 2.347 112 I HA 0.134 4.451 4.170 -0.158 -0.242 0.294 112 I C -0.701 175.385 176.117 -0.052 0.000 1.090 112 I CA -1.962 59.257 61.300 -0.135 0.000 1.314 112 I CB -1.915 35.952 38.000 -0.222 0.000 1.423 112 I HN -0.103 8.110 8.210 0.006 0.000 0.503 113 D N 6.498 126.878 120.400 -0.034 0.000 2.564 113 D HA 0.226 4.845 4.640 -0.036 0.000 0.273 113 D C 1.085 177.369 176.300 -0.027 0.000 1.192 113 D CA -1.018 52.966 54.000 -0.027 0.000 1.080 113 D CB 2.282 43.076 40.800 -0.011 0.000 1.160 113 D HN -0.370 7.979 8.370 -0.036 0.000 0.607 114 L N -0.988 120.221 121.223 -0.024 0.000 2.042 114 L HA -0.367 3.957 4.340 -0.027 0.000 0.210 114 L C 1.846 178.714 176.870 -0.002 0.000 1.076 114 L CA 4.738 59.567 54.840 -0.018 0.000 0.749 114 L CB -0.206 41.843 42.059 -0.017 0.000 0.893 114 L HN 0.480 8.696 8.230 -0.024 0.000 0.432 115 D N -1.965 118.434 120.400 -0.001 0.000 2.178 115 D HA -0.184 4.460 4.640 0.007 0.000 0.202 115 D C 2.401 178.711 176.300 0.017 0.000 0.974 115 D CA 3.211 57.214 54.000 0.004 0.000 0.841 115 D CB -0.846 39.952 40.800 -0.003 0.000 0.953 115 D HN 0.329 8.686 8.370 -0.006 0.009 0.478 116 E N -1.995 118.215 120.200 0.017 0.000 2.285 116 E HA -0.159 4.213 4.350 0.036 0.000 0.194 116 E C 1.361 178.053 176.600 0.154 0.000 0.997 116 E CA 1.670 58.099 56.400 0.049 0.000 0.845 116 E CB -0.311 29.387 29.700 -0.003 0.000 0.782 116 E HN 0.015 8.253 8.360 0.002 0.124 0.491 117 L N -1.620 119.656 121.223 0.090 0.000 2.068 117 L HA -0.123 4.291 4.340 0.123 0.000 0.204 117 L C 1.506 178.475 176.870 0.164 0.000 1.076 117 L CA 2.522 57.419 54.840 0.095 0.000 0.753 117 L CB 0.529 42.572 42.059 -0.025 0.000 0.910 117 L HN 0.054 8.164 8.230 0.035 0.142 0.439 118 K N -0.415 120.043 120.400 0.097 0.000 2.286 118 K HA -0.344 4.026 4.320 0.082 0.000 0.203 118 K C 2.310 178.979 176.600 0.114 0.000 1.045 118 K CA 2.979 59.318 56.287 0.087 0.000 0.935 118 K CB -0.913 31.614 32.500 0.044 0.000 0.737 118 K HN -0.453 7.834 8.250 0.061 0.000 0.460 119 I N 0.313 120.963 120.570 0.133 0.000 2.300 119 I HA -0.491 3.675 4.170 -0.007 0.000 0.252 119 I C 1.756 177.909 176.117 0.059 0.000 1.119 119 I CA 3.232 64.559 61.300 0.046 0.000 1.384 119 I CB -0.449 37.525 38.000 -0.043 0.000 1.062 119 I HN -0.527 7.627 8.210 0.147 0.143 0.426 120 M N 0.143 119.949 119.600 0.343 0.000 2.106 120 M HA -0.454 4.264 4.480 0.397 0.000 0.259 120 M C 1.665 178.071 176.300 0.177 0.000 1.068 120 M CA 3.843 59.385 55.300 0.404 0.000 1.100 120 M CB -0.052 32.856 32.600 0.513 0.000 1.351 120 M HN -0.279 8.169 8.290 0.492 0.137 0.404 121 L N -2.529 118.769 121.223 0.125 0.000 2.043 121 L HA -0.324 4.065 4.340 0.080 0.000 0.212 121 L C 2.374 179.269 176.870 0.042 0.000 1.075 121 L CA 3.538 58.422 54.840 0.074 0.000 0.752 121 L CB -1.043 41.048 42.059 0.054 0.000 0.891 121 L HN 0.128 8.325 8.230 0.138 0.116 0.432 122 Q N -1.420 118.389 119.800 0.015 0.000 2.187 122 Q HA -0.166 4.306 4.340 -0.006 -0.136 0.199 122 Q C 2.321 178.305 176.000 -0.026 0.000 0.957 122 Q CA 2.302 58.096 55.803 -0.015 0.000 0.857 122 Q CB -0.370 28.343 28.738 -0.042 0.000 0.929 122 Q HN -0.478 7.702 8.270 0.017 0.100 0.453 123 A N -0.615 122.185 122.820 -0.033 0.000 2.121 123 A HA -0.167 4.109 4.320 -0.074 0.000 0.218 123 A C 1.036 178.633 177.584 0.022 0.000 1.154 123 A CA 2.134 54.149 52.037 -0.036 0.000 0.679 123 A CB -0.187 18.783 19.000 -0.051 0.000 0.795 123 A HN -0.391 7.614 8.150 -0.023 0.132 0.458 124 T N -8.595 105.984 114.554 0.043 0.000 2.969 124 T HA 0.146 4.523 4.350 0.045 0.000 0.250 124 T C 1.050 175.768 174.700 0.030 0.000 1.021 124 T CA -0.657 61.471 62.100 0.047 0.000 1.003 124 T CB 1.812 70.721 68.868 0.068 0.000 1.040 124 T HN -0.537 7.572 8.240 0.045 0.159 0.492 125 G N 2.205 111.019 108.800 0.023 0.000 2.039 125 G HA2 -0.181 3.784 3.960 0.007 0.000 0.207 125 G HA3 -0.181 3.789 3.960 0.016 0.000 0.207 125 G C -2.608 172.302 174.900 0.016 0.000 1.133 125 G CA -0.193 44.916 45.100 0.015 0.000 1.296 125 G HN -0.058 8.058 8.290 0.024 0.188 0.459 126 E N 0.926 121.137 120.200 0.019 0.000 2.321 126 E HA 0.298 4.660 4.350 0.021 0.000 0.281 126 E C -1.873 174.739 176.600 0.021 0.000 0.910 126 E CA -0.365 56.046 56.400 0.018 0.000 0.770 126 E CB 2.551 32.259 29.700 0.012 0.000 1.225 126 E HN 0.083 8.455 8.360 0.019 0.000 0.417 127 T N 2.025 116.594 114.554 0.024 0.000 2.927 127 T HA 0.061 4.422 4.350 0.020 0.000 0.350 127 T C -1.535 173.180 174.700 0.025 0.000 1.746 127 T CA -0.255 61.859 62.100 0.024 0.000 1.081 127 T CB 0.498 69.382 68.868 0.027 0.000 1.551 127 T HN -0.117 8.138 8.240 0.025 0.000 0.489 128 I N 1.223 121.806 120.570 0.022 0.000 9.182 128 I HA -0.313 3.868 4.170 0.018 0.000 0.126 128 I C -1.037 175.092 176.117 0.019 0.000 1.859 128 I CA 1.056 62.369 61.300 0.021 0.000 2.053 128 I CB -0.464 37.551 38.000 0.026 0.000 3.954 128 I HN 0.493 8.715 8.210 0.019 0.000 0.174 129 T N -1.812 112.751 114.554 0.016 0.000 2.833 129 T HA 0.140 4.498 4.350 0.013 0.000 0.292 129 T C 0.960 175.669 174.700 0.014 0.000 1.031 129 T CA -1.053 61.056 62.100 0.013 0.000 0.937 129 T CB 1.680 70.555 68.868 0.010 0.000 1.256 129 T HN -0.319 7.930 8.240 0.015 0.000 0.551 130 E N -0.635 119.572 120.200 0.011 0.000 2.219 130 E HA -0.418 3.939 4.350 0.012 0.000 0.198 130 E C 1.461 178.068 176.600 0.010 0.000 0.998 130 E CA 3.137 59.543 56.400 0.011 0.000 0.818 130 E CB -0.299 29.405 29.700 0.007 0.000 0.741 130 E HN 0.399 8.765 8.360 0.010 0.000 0.477 131 D N -0.969 119.437 120.400 0.010 0.000 2.228 131 D HA -0.275 4.369 4.640 0.007 0.000 0.203 131 D C 1.665 177.972 176.300 0.012 0.000 0.988 131 D CA 2.967 56.973 54.000 0.009 0.000 0.864 131 D CB -0.151 40.655 40.800 0.010 0.000 0.928 131 D HN -0.703 7.638 8.370 0.010 0.035 0.469 132 D N -0.953 119.457 120.400 0.017 0.000 2.144 132 D HA -0.174 4.480 4.640 0.024 0.000 0.199 132 D C 2.460 178.772 176.300 0.020 0.000 0.984 132 D CA 3.446 57.460 54.000 0.023 0.000 0.834 132 D CB -0.010 40.809 40.800 0.031 0.000 0.955 132 D HN -0.129 8.103 8.370 0.017 0.148 0.465 133 I N -0.691 119.889 120.570 0.017 0.000 2.286 133 I HA -0.513 3.667 4.170 0.016 0.000 0.245 133 I C 1.862 177.977 176.117 -0.002 0.000 1.104 133 I CA 3.773 65.080 61.300 0.011 0.000 1.397 133 I CB 0.012 38.020 38.000 0.013 0.000 1.072 133 I HN -0.160 7.933 8.210 0.017 0.127 0.417 134 E N -0.353 119.847 120.200 -0.001 0.000 2.046 134 E HA -0.328 4.015 4.350 -0.012 0.000 0.190 134 E C 2.638 179.232 176.600 -0.010 0.000 0.982 134 E CA 3.511 59.906 56.400 -0.007 0.000 0.800 134 E CB -0.165 29.533 29.700 -0.003 0.000 0.756 134 E HN -0.584 7.779 8.360 0.003 0.000 0.449 135 E N -0.271 119.928 120.200 -0.002 0.000 2.038 135 E HA -0.331 4.019 4.350 0.000 0.000 0.195 135 E C 2.569 179.165 176.600 -0.007 0.000 1.000 135 E CA 3.108 59.509 56.400 0.001 0.000 0.803 135 E CB -0.102 29.605 29.700 0.012 0.000 0.750 135 E HN 0.085 8.336 8.360 0.003 0.111 0.448 136 L N -0.493 120.724 121.223 -0.011 0.000 1.990 136 L HA -0.408 3.922 4.340 -0.017 0.000 0.213 136 L C 2.305 179.121 176.870 -0.090 0.000 1.072 136 L CA 3.047 57.862 54.840 -0.041 0.000 0.755 136 L CB 0.007 42.038 42.059 -0.047 0.000 0.889 136 L HN -0.393 7.836 8.230 -0.002 0.000 0.432 137 M N -3.554 116.000 119.600 -0.077 0.000 2.195 137 M HA -0.399 4.008 4.480 -0.122 0.000 0.260 137 M C 1.973 178.233 176.300 -0.066 0.000 1.066 137 M CA 2.852 58.101 55.300 -0.084 0.000 1.089 137 M CB -0.762 31.804 32.600 -0.056 0.000 1.377 137 M HN -0.583 7.675 8.290 -0.053 0.000 0.411 138 K N -2.968 117.407 120.400 -0.042 0.000 2.228 138 K HA -0.222 4.082 4.320 -0.028 0.000 0.202 138 K C 0.977 177.565 176.600 -0.020 0.000 1.051 138 K CA 2.299 58.570 56.287 -0.026 0.000 0.960 138 K CB -0.252 32.241 32.500 -0.013 0.000 0.743 138 K HN -0.736 7.350 8.250 -0.035 0.143 0.458 139 D N -2.184 118.203 120.400 -0.022 0.000 2.249 139 D HA -0.041 4.612 4.640 0.021 0.000 0.205 139 D C 1.295 177.592 176.300 -0.006 0.000 0.962 139 D CA 1.461 55.467 54.000 0.009 0.000 0.860 139 D CB 0.551 41.382 40.800 0.051 0.000 0.955 139 D HN -0.359 7.830 8.370 -0.034 0.161 0.505 140 G N -1.898 106.848 108.800 -0.091 0.000 2.762 140 G HA2 0.036 3.955 3.960 -0.067 0.000 0.209 140 G HA3 0.036 3.840 3.960 -0.261 0.000 0.209 140 G C -0.677 174.178 174.900 -0.075 0.000 1.134 140 G CA -0.116 44.907 45.100 -0.130 0.000 0.781 140 G HN -0.306 7.794 8.290 -0.112 0.123 0.528 141 D N -1.272 119.090 120.400 -0.063 0.000 2.636 141 D HA 0.152 4.767 4.640 -0.042 0.000 0.236 141 D C -1.275 175.009 176.300 -0.028 0.000 1.176 141 D CA -1.210 52.762 54.000 -0.046 0.000 1.081 141 D CB 2.458 43.225 40.800 -0.054 0.000 1.213 141 D HN -0.422 7.816 8.370 -0.067 0.092 0.633 142 K N -4.125 116.259 120.400 -0.026 0.000 3.209 142 K HA -0.248 4.061 4.320 -0.019 0.000 0.289 142 K C -1.390 175.203 176.600 -0.012 0.000 1.191 142 K CA 1.628 57.905 56.287 -0.018 0.000 0.851 142 K CB -1.845 30.647 32.500 -0.014 0.000 1.242 142 K HN 0.636 8.866 8.250 -0.032 0.000 0.480 143 N N -4.413 114.279 118.700 -0.013 0.000 2.467 143 N HA 0.016 4.753 4.740 -0.004 0.000 0.278 143 N C -0.634 174.871 175.510 -0.009 0.000 1.306 143 N CA -0.558 52.488 53.050 -0.006 0.000 0.905 143 N CB 0.150 38.637 38.487 0.000 0.000 1.236 143 N HN -0.385 7.940 8.380 -0.019 0.043 0.509 144 N N -1.299 117.392 118.700 -0.013 0.000 2.753 144 N HA -0.349 4.381 4.740 -0.016 0.000 0.252 144 N C -1.494 174.002 175.510 -0.022 0.000 1.071 144 N CA 1.362 54.402 53.050 -0.015 0.000 0.690 144 N CB -0.618 37.864 38.487 -0.009 0.000 0.906 144 N HN -0.008 8.295 8.380 -0.015 0.068 0.552 145 D N -0.988 119.392 120.400 -0.033 0.000 2.119 145 D HA 0.085 4.694 4.640 -0.051 0.000 0.311 145 D C -0.181 176.077 176.300 -0.069 0.000 1.155 145 D CA 0.629 54.598 54.000 -0.052 0.000 1.036 145 D CB 1.223 41.992 40.800 -0.050 0.000 1.855 145 D HN 0.081 8.432 8.370 -0.032 0.000 0.523 146 G N 0.296 109.060 108.800 -0.060 0.000 2.225 146 G HA2 -0.372 3.622 3.960 -0.049 0.000 0.254 146 G HA3 -0.372 3.551 3.960 -0.061 0.000 0.254 146 G C -1.952 172.899 174.900 -0.080 0.000 0.988 146 G CA 0.822 45.885 45.100 -0.062 0.000 0.625 146 G HN -0.084 8.277 8.290 -0.049 -0.101 0.527 147 R N -3.317 117.120 120.500 -0.106 0.000 2.844 147 R HA 0.199 4.484 4.340 -0.093 0.000 0.264 147 R C -2.825 173.412 176.300 -0.104 0.000 1.077 147 R CA -2.314 53.712 56.100 -0.125 0.000 0.953 147 R CB 2.662 32.833 30.300 -0.215 0.000 1.272 147 R HN -0.851 7.350 8.270 -0.104 0.007 0.447 148 I N 1.091 121.618 120.570 -0.072 0.000 2.390 148 I HA 0.345 4.516 4.170 0.002 0.000 0.283 148 I C -1.192 175.008 176.117 0.138 0.000 1.016 148 I CA -2.638 58.666 61.300 0.005 0.000 1.151 148 I CB 0.696 38.685 38.000 -0.018 0.000 1.293 148 I HN -0.130 8.039 8.210 -0.069 0.000 0.458 149 D N 8.048 128.562 120.400 0.191 0.000 2.440 149 D HA 0.081 5.171 4.640 0.751 0.000 0.269 149 D C 0.159 176.785 176.300 0.542 0.000 1.249 149 D CA -0.913 53.356 54.000 0.448 0.000 1.055 149 D CB 1.279 42.283 40.800 0.339 0.000 1.104 149 D HN -0.419 8.017 8.370 0.109 0.000 0.561 150 Y N -1.209 119.374 120.300 0.472 0.000 2.092 150 Y HA -0.387 4.640 4.550 0.796 0.000 0.282 150 Y C 1.640 177.734 175.900 0.324 0.000 1.126 150 Y CA 4.517 62.872 58.100 0.425 0.000 1.111 150 Y CB 0.390 38.840 38.460 -0.016 0.000 0.987 150 Y HN 0.302 8.967 8.280 0.643 0.000 0.489 151 D N -1.907 118.770 120.400 0.462 0.000 2.203 151 D HA -0.367 4.441 4.640 0.280 0.000 0.199 151 D C 2.904 179.346 176.300 0.238 0.000 0.997 151 D CA 3.585 57.754 54.000 0.282 0.000 0.863 151 D CB -0.375 40.523 40.800 0.163 0.000 0.928 151 D HN -0.041 8.584 8.370 0.399 -0.015 0.458 152 E N -1.771 118.578 120.200 0.248 0.000 2.170 152 E HA -0.207 4.227 4.350 0.140 0.000 0.191 152 E C 2.042 178.758 176.600 0.194 0.000 0.981 152 E CA 2.065 58.573 56.400 0.181 0.000 0.830 152 E CB 0.399 30.182 29.700 0.138 0.000 0.775 152 E HN -0.141 8.706 8.360 0.292 -0.313 0.470 153 F N 1.428 121.442 119.950 0.107 0.000 2.094 153 F HA -0.251 4.236 4.527 -0.067 0.000 0.291 153 F C 1.191 177.033 175.800 0.071 0.000 1.109 153 F CA 3.290 61.300 58.000 0.016 0.000 1.221 153 F CB 0.467 39.448 39.000 -0.032 0.000 1.014 153 F HN -0.217 8.144 8.300 0.446 0.207 0.473 154 L N -2.733 118.421 121.223 -0.116 0.000 2.127 154 L HA -0.376 3.601 4.340 -0.605 0.000 0.211 154 L C 1.414 178.213 176.870 -0.118 0.000 1.089 154 L CA 3.931 58.659 54.840 -0.186 0.000 0.757 154 L CB -0.898 41.343 42.059 0.304 0.000 0.899 154 L HN 0.529 8.897 8.230 0.403 0.104 0.434 155 E N -1.328 118.873 120.200 0.002 0.000 2.204 155 E HA -0.381 3.968 4.350 -0.001 0.000 0.194 155 E C 1.244 177.831 176.600 -0.021 0.000 0.989 155 E CA 2.464 58.871 56.400 0.012 0.000 0.824 155 E CB -0.215 29.522 29.700 0.063 0.000 0.756 155 E HN -0.595 7.790 8.360 0.079 0.023 0.477 156 F N -1.624 118.204 119.950 -0.204 0.000 2.098 156 F HA -0.290 4.152 4.527 -0.141 0.000 0.294 156 F C 2.117 177.770 175.800 -0.245 0.000 1.107 156 F CA 3.090 60.960 58.000 -0.216 0.000 1.234 156 F CB 0.671 39.517 39.000 -0.256 0.000 1.002 156 F HN -0.482 7.686 8.300 0.031 0.151 0.472 157 M N -2.748 116.706 119.600 -0.244 0.000 2.394 157 M HA -0.197 4.141 4.480 -0.236 0.000 0.264 157 M C 1.723 177.910 176.300 -0.188 0.000 1.073 157 M CA 3.185 58.334 55.300 -0.251 0.000 1.111 157 M CB -0.433 31.986 32.600 -0.302 0.000 1.401 157 M HN -0.412 7.681 8.290 -0.328 0.000 0.448 158 K N -0.297 120.006 120.400 -0.163 0.000 2.504 158 K HA -0.113 4.163 4.320 -0.073 0.000 0.195 158 K C 0.671 177.203 176.600 -0.113 0.000 1.036 158 K CA 1.612 57.839 56.287 -0.100 0.000 0.984 158 K CB -0.346 32.118 32.500 -0.059 0.000 0.788 158 K HN -0.100 7.916 8.250 -0.176 0.128 0.488 159 G N -3.866 104.823 108.800 -0.184 0.000 3.596 159 G HA2 0.098 3.981 3.960 -0.129 0.000 0.274 159 G HA3 0.098 3.932 3.960 -0.211 0.000 0.274 159 G C -0.894 173.871 174.900 -0.224 0.000 1.007 159 G CA 0.002 44.989 45.100 -0.189 0.000 0.825 159 G HN -0.444 7.505 8.290 -0.244 0.194 0.508 160 V N -2.020 117.759 119.914 -0.225 0.000 3.861 160 V HA 0.204 4.235 4.120 -0.148 0.000 0.454 160 V C -1.811 174.218 176.094 -0.108 0.000 1.667 160 V CA 0.129 62.314 62.300 -0.191 0.000 1.793 160 V CB 1.727 33.370 31.823 -0.299 0.000 1.098 160 V HN -0.587 7.307 8.190 -0.209 0.171 0.544 161 E N 0.000 120.152 120.200 -0.080 0.000 2.725 161 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 161 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 161 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 161 E HN 0.000 8.303 8.360 -0.096 0.000 0.440