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 2jv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSKNMLL EWCRAMTRNY EHVDIQNFSS SWSSGMAFCA LIHKFFPEAF DATA SEQUENCE DYAELDPAKR RHNFTLAFST AEKLADCAQL LEVDDMVRLA VPDSKCVYTY DATA SEQUENCE IQELYRSLVQ KGLVKTKKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 P HA -0.036 4.391 4.420 0.012 0.000 0.218 2 P C 0.211 177.522 177.300 0.017 0.000 1.148 2 P CA 0.618 63.725 63.100 0.012 0.000 0.822 2 P CB 0.495 32.201 31.700 0.011 0.000 0.784 3 L N -3.648 117.584 121.223 0.016 0.000 2.116 3 L HA 0.120 4.476 4.340 0.028 0.000 0.200 3 L C 0.533 177.419 176.870 0.027 0.000 1.084 3 L CA 1.804 56.657 54.840 0.022 0.000 0.766 3 L CB -0.703 41.366 42.059 0.016 0.000 0.930 3 L HN -0.081 8.126 8.230 0.011 0.029 0.453 4 G N -2.928 105.882 108.800 0.017 0.000 2.692 4 G HA2 -0.230 3.734 3.960 0.007 0.000 0.686 4 G HA3 -0.230 3.748 3.960 0.030 0.000 0.686 4 G C -0.213 174.701 174.900 0.023 0.000 1.243 4 G CA -0.665 44.446 45.100 0.019 0.000 0.782 4 G HN -0.597 7.699 8.290 0.009 0.000 0.625 5 S N 1.098 116.812 115.700 0.024 0.000 2.324 5 S HA -0.086 4.392 4.470 0.012 0.000 0.210 5 S C 1.487 176.157 174.600 0.116 0.000 1.027 5 S CA 2.551 60.783 58.200 0.053 0.000 0.945 5 S CB 0.370 63.617 63.200 0.079 0.000 0.908 5 S HN 0.166 8.480 8.310 0.007 0.000 0.496 6 K N 0.182 120.661 120.400 0.131 0.000 2.127 6 K HA -0.416 4.045 4.320 0.235 0.000 0.208 6 K C 1.776 178.530 176.600 0.257 0.000 1.047 6 K CA 3.478 59.872 56.287 0.180 0.000 0.927 6 K CB -0.777 31.766 32.500 0.072 0.000 0.716 6 K HN 0.146 8.424 8.250 0.047 0.000 0.450 7 N N -0.696 118.110 118.700 0.177 0.000 2.120 7 N HA -0.235 4.632 4.740 0.211 0.000 0.188 7 N C 1.806 177.423 175.510 0.178 0.000 1.024 7 N CA 2.717 55.872 53.050 0.175 0.000 0.852 7 N CB -0.521 38.033 38.487 0.112 0.000 1.003 7 N HN 0.092 8.529 8.380 0.123 0.017 0.424 8 M N 1.419 121.093 119.600 0.124 0.000 2.086 8 M HA -0.283 4.264 4.480 0.110 0.000 0.261 8 M C 2.119 178.519 176.300 0.166 0.000 1.067 8 M CA 3.112 58.467 55.300 0.092 0.000 1.116 8 M CB -0.564 32.019 32.600 -0.028 0.000 1.348 8 M HN -0.261 7.977 8.290 0.096 0.109 0.407 9 L N -2.000 119.320 121.223 0.162 0.000 2.056 9 L HA -0.350 4.133 4.340 0.237 0.000 0.207 9 L C 2.355 179.568 176.870 0.573 0.000 1.078 9 L CA 2.931 57.956 54.840 0.308 0.000 0.749 9 L CB -0.757 41.419 42.059 0.196 0.000 0.901 9 L HN -0.181 8.121 8.230 0.120 0.000 0.433 10 L N -0.584 120.966 121.223 0.545 0.000 2.017 10 L HA -0.419 4.172 4.340 0.418 0.000 0.208 10 L C 1.769 178.812 176.870 0.289 0.000 1.073 10 L CA 3.584 58.681 54.840 0.428 0.000 0.745 10 L CB -0.605 41.667 42.059 0.356 0.000 0.894 10 L HN 0.603 9.010 8.230 0.491 0.117 0.432 11 E N -0.868 119.496 120.200 0.274 0.000 2.058 11 E HA -0.445 3.998 4.350 0.156 0.000 0.194 11 E C 2.058 178.819 176.600 0.268 0.000 0.997 11 E CA 3.303 59.835 56.400 0.219 0.000 0.801 11 E CB -0.168 29.652 29.700 0.200 0.000 0.746 11 E HN 0.107 8.517 8.360 0.277 0.115 0.450 12 W N 0.604 121.983 121.300 0.133 0.000 2.352 12 W HA -0.290 4.447 4.660 0.129 0.000 0.322 12 W C 1.728 178.352 176.519 0.175 0.000 1.208 12 W CA 4.423 61.859 57.345 0.152 0.000 1.286 12 W CB 0.150 29.715 29.460 0.175 0.000 1.167 12 W HN -0.158 8.327 8.180 0.514 0.004 0.469 13 C N -2.303 117.238 119.300 0.401 0.000 2.401 13 C HA -0.484 3.900 4.460 -0.128 0.000 0.276 13 C C 3.021 178.010 174.990 -0.003 0.000 1.233 13 C CA 4.121 63.226 59.018 0.145 0.000 1.753 13 C CB -1.073 26.920 27.740 0.421 0.000 2.029 13 C HN 0.815 9.381 8.230 0.769 0.125 0.478 14 R N 0.845 121.377 120.500 0.053 0.000 2.073 14 R HA -0.317 4.000 4.340 -0.039 0.000 0.234 14 R C 2.425 178.700 176.300 -0.041 0.000 1.134 14 R CA 3.056 59.152 56.100 -0.006 0.000 0.952 14 R CB -0.147 30.166 30.300 0.023 0.000 0.850 14 R HN 0.195 8.438 8.270 0.144 0.114 0.433 15 A N -1.048 121.753 122.820 -0.031 0.000 2.042 15 A HA -0.229 4.068 4.320 -0.038 0.000 0.222 15 A C 1.506 179.018 177.584 -0.119 0.000 1.167 15 A CA 2.838 54.839 52.037 -0.060 0.000 0.649 15 A CB -0.641 18.333 19.000 -0.044 0.000 0.809 15 A HN -0.086 8.001 8.150 0.018 0.073 0.457 16 M N -6.540 112.964 119.600 -0.161 0.000 2.510 16 M HA 0.131 4.495 4.480 -0.192 0.000 0.256 16 M C 1.550 177.779 176.300 -0.118 0.000 1.132 16 M CA -0.604 54.591 55.300 -0.175 0.000 1.105 16 M CB -0.792 31.677 32.600 -0.218 0.000 1.375 16 M HN -0.617 7.413 8.290 -0.169 0.159 0.477 17 T N 2.599 117.098 114.554 -0.092 0.000 3.055 17 T HA -0.322 4.027 4.350 -0.002 0.000 0.265 17 T C 0.931 175.590 174.700 -0.069 0.000 1.111 17 T CA 3.422 65.487 62.100 -0.059 0.000 1.118 17 T CB -0.272 68.546 68.868 -0.082 0.000 0.909 17 T HN 0.332 8.307 8.240 -0.097 0.206 0.501 18 R N -1.859 118.580 120.500 -0.101 0.000 2.092 18 R HA -0.245 4.052 4.340 -0.070 0.000 0.231 18 R C 1.516 177.723 176.300 -0.155 0.000 1.119 18 R CA 2.627 58.666 56.100 -0.101 0.000 0.970 18 R CB -0.070 30.175 30.300 -0.092 0.000 0.864 18 R HN -0.841 7.317 8.270 -0.107 0.047 0.440 19 N N -2.686 115.849 118.700 -0.276 0.000 2.166 19 N HA -0.149 4.397 4.740 -0.323 0.000 0.186 19 N C -0.092 175.104 175.510 -0.524 0.000 1.019 19 N CA 1.751 54.523 53.050 -0.464 0.000 0.856 19 N CB 0.252 38.299 38.487 -0.734 0.000 0.993 19 N HN -0.330 7.877 8.380 -0.265 0.014 0.426 20 Y N -1.826 118.377 120.300 -0.162 0.000 2.432 20 Y HA 0.069 4.556 4.550 -0.105 0.000 0.322 20 Y C -1.365 174.503 175.900 -0.054 0.000 1.246 20 Y CA -0.587 57.408 58.100 -0.175 0.000 1.268 20 Y CB 2.012 40.187 38.460 -0.474 0.000 1.276 20 Y HN -0.762 7.236 8.280 -0.297 0.104 0.499 21 E N -2.760 117.598 120.200 0.262 0.000 2.370 21 E HA 0.066 4.482 4.350 0.110 0.000 0.259 21 E C -0.516 176.248 176.600 0.273 0.000 0.947 21 E CA -1.234 55.281 56.400 0.190 0.000 0.809 21 E CB 1.829 31.622 29.700 0.156 0.000 1.300 21 E HN -0.092 8.523 8.360 0.425 0.000 0.419 22 H N -2.718 116.385 119.070 0.055 0.000 3.612 22 H HA -0.406 4.154 4.556 0.007 0.000 0.212 22 H C -1.927 173.404 175.328 0.005 0.000 1.041 22 H CA 1.379 57.443 56.048 0.026 0.000 1.205 22 H CB -0.170 29.606 29.762 0.025 0.000 1.159 22 H HN 0.442 8.797 8.280 0.125 0.000 0.323 23 V N -0.738 119.246 119.914 0.116 0.000 2.487 23 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 23 V C -1.399 174.661 176.094 -0.058 0.000 1.028 23 V CA -1.046 61.258 62.300 0.007 0.000 0.860 23 V CB 1.197 32.997 31.823 -0.038 0.000 0.991 23 V HN -0.407 7.736 8.190 0.115 0.117 0.427 24 D N 4.789 125.133 120.400 -0.094 0.000 2.476 24 D HA 0.100 4.695 4.640 -0.075 0.000 0.251 24 D C -1.201 175.037 176.300 -0.104 0.000 1.291 24 D CA -1.096 52.854 54.000 -0.084 0.000 0.939 24 D CB 0.921 41.683 40.800 -0.063 0.000 1.221 24 D HN 0.202 8.507 8.370 -0.108 0.000 0.567 25 I N 2.469 122.969 120.570 -0.116 0.000 2.227 25 I HA -0.052 4.045 4.170 -0.123 0.000 0.297 25 I C -0.095 175.969 176.117 -0.088 0.000 1.173 25 I CA 0.368 61.596 61.300 -0.120 0.000 1.356 25 I CB -1.756 36.162 38.000 -0.136 0.000 1.485 25 I HN 0.366 8.512 8.210 -0.107 0.000 0.604 26 Q N 4.579 124.347 119.800 -0.052 0.000 2.282 26 Q HA -0.040 4.280 4.340 -0.033 0.000 0.206 26 Q C -0.888 175.098 176.000 -0.024 0.000 0.878 26 Q CA 0.059 55.844 55.803 -0.030 0.000 0.944 26 Q CB 0.968 29.702 28.738 -0.006 0.000 1.100 26 Q HN -0.080 8.134 8.270 -0.034 0.036 0.509 27 N N -3.308 115.368 118.700 -0.042 0.000 3.116 27 N HA 0.099 4.829 4.740 -0.017 0.000 0.244 27 N C -1.505 173.967 175.510 -0.063 0.000 1.485 27 N CA -0.244 52.801 53.050 -0.009 0.000 0.884 27 N CB 2.721 41.269 38.487 0.102 0.000 1.415 27 N HN -0.797 7.491 8.380 -0.034 0.071 0.524 28 F N -1.589 118.421 119.950 0.100 0.000 2.720 28 F HA 0.104 4.414 4.527 -0.361 0.000 0.301 28 F C 0.274 175.783 175.800 -0.485 0.000 1.103 28 F CA 2.071 59.891 58.000 -0.300 0.000 1.291 28 F CB 1.095 39.933 39.000 -0.270 0.000 1.086 28 F HN 0.535 8.987 8.300 0.254 0.000 0.592 29 S N -0.016 115.748 115.700 0.106 0.000 2.783 29 S HA -0.119 4.408 4.470 0.094 0.000 0.205 29 S C 1.675 176.431 174.600 0.260 0.000 0.910 29 S CA 1.382 59.667 58.200 0.142 0.000 0.861 29 S CB 0.168 63.438 63.200 0.116 0.000 0.830 29 S HN -0.331 8.039 8.310 0.171 0.042 0.630 30 S N 3.149 118.975 115.700 0.210 0.000 2.368 30 S HA -0.275 4.299 4.470 0.173 0.000 0.225 30 S C 1.677 176.410 174.600 0.222 0.000 1.030 30 S CA 3.929 62.241 58.200 0.186 0.000 0.999 30 S CB -0.268 63.006 63.200 0.123 0.000 0.844 30 S HN 0.427 8.840 8.310 0.171 0.000 0.459 31 S N 0.106 115.965 115.700 0.264 0.000 2.595 31 S HA -0.159 4.361 4.470 0.083 0.000 0.235 31 S C -0.460 174.223 174.600 0.138 0.000 0.974 31 S CA 1.855 60.161 58.200 0.177 0.000 0.942 31 S CB -0.365 62.907 63.200 0.120 0.000 0.766 31 S HN 0.149 8.621 8.310 0.271 0.000 0.536 32 W N -2.278 119.058 121.300 0.061 0.000 3.008 32 W HA 0.285 4.977 4.660 0.052 0.000 0.355 32 W C 0.798 177.438 176.519 0.202 0.000 1.095 32 W CA -0.268 57.141 57.345 0.108 0.000 1.738 32 W CB 0.526 30.071 29.460 0.141 0.000 1.091 32 W HN -0.427 7.854 8.180 0.557 0.233 0.574 33 S N 1.257 117.167 115.700 0.350 0.000 2.465 33 S HA -0.310 4.363 4.470 0.338 0.000 0.241 33 S C 1.182 175.947 174.600 0.276 0.000 1.000 33 S CA 2.381 60.759 58.200 0.295 0.000 0.964 33 S CB -0.400 62.918 63.200 0.197 0.000 0.763 33 S HN -0.345 8.025 8.310 0.308 0.125 0.512 34 S N -2.441 113.375 115.700 0.193 0.000 2.470 34 S HA -0.041 4.506 4.470 0.130 0.000 0.225 34 S C 0.309 174.918 174.600 0.014 0.000 1.006 34 S CA 1.666 59.933 58.200 0.112 0.000 0.934 34 S CB 0.566 63.814 63.200 0.080 0.000 0.778 34 S HN 0.142 8.498 8.310 0.162 0.052 0.517 35 G N -0.163 108.654 108.800 0.027 0.000 2.257 35 G HA2 -0.431 3.405 3.960 -0.207 0.000 0.267 35 G HA3 -0.431 2.758 3.960 -1.285 0.000 0.267 35 G C 0.529 175.148 174.900 -0.469 0.000 0.984 35 G CA 1.586 46.380 45.100 -0.510 0.000 0.626 35 G HN 0.158 8.408 8.290 0.189 0.154 0.540 36 M N -0.352 119.082 119.600 -0.277 0.000 2.358 36 M HA -0.270 4.076 4.480 -0.224 0.000 0.264 36 M C 1.215 177.357 176.300 -0.262 0.000 1.064 36 M CA 2.821 57.996 55.300 -0.209 0.000 1.093 36 M CB -0.385 32.156 32.600 -0.098 0.000 1.401 36 M HN -0.125 7.899 8.290 -0.178 0.159 0.440 37 A N 0.275 122.831 122.820 -0.440 0.000 1.872 37 A HA -0.252 3.684 4.320 -0.641 0.000 0.214 37 A C 1.855 179.054 177.584 -0.642 0.000 1.187 37 A CA 3.376 54.951 52.037 -0.770 0.000 0.614 37 A CB -0.863 17.171 19.000 -1.610 0.000 0.826 37 A HN 0.037 7.902 8.150 -0.394 0.048 0.442 38 F N -1.182 118.529 119.950 -0.400 0.000 2.126 38 F HA -0.303 4.217 4.527 -0.011 0.000 0.299 38 F C 1.680 177.360 175.800 -0.200 0.000 1.096 38 F CA 3.744 61.627 58.000 -0.194 0.000 1.255 38 F CB -0.281 38.566 39.000 -0.255 0.000 0.997 38 F HN -0.632 7.505 8.300 -0.273 0.000 0.479 39 C N -1.643 117.610 119.300 -0.079 0.000 2.466 39 C HA -0.362 4.205 4.460 0.180 0.000 0.278 39 C C 1.728 176.725 174.990 0.011 0.000 1.288 39 C CA 2.268 61.301 59.018 0.026 0.000 1.722 39 C CB -1.008 26.638 27.740 -0.158 0.000 2.017 39 C HN -0.594 7.525 8.230 -0.172 0.007 0.488 40 A N 2.064 124.677 122.820 -0.345 0.000 1.902 40 A HA -0.285 3.079 4.320 -1.595 0.000 0.217 40 A C 1.951 179.117 177.584 -0.696 0.000 1.181 40 A CA 2.891 54.323 52.037 -1.009 0.000 0.623 40 A CB -0.601 17.750 19.000 -1.082 0.000 0.818 40 A HN -0.239 7.736 8.150 -0.292 0.000 0.443 41 L N -2.018 118.973 121.223 -0.386 0.000 2.046 41 L HA -0.291 3.866 4.340 -0.306 0.000 0.208 41 L C 2.366 178.986 176.870 -0.416 0.000 1.077 41 L CA 2.984 57.656 54.840 -0.280 0.000 0.747 41 L CB 0.008 42.026 42.059 -0.069 0.000 0.896 41 L HN 0.025 8.039 8.230 -0.360 0.000 0.432 42 I N -1.141 119.352 120.570 -0.128 0.000 2.252 42 I HA -0.455 3.779 4.170 0.107 0.000 0.245 42 I C 1.434 177.454 176.117 -0.161 0.000 1.102 42 I CA 2.775 64.077 61.300 0.004 0.000 1.385 42 I CB -1.345 36.799 38.000 0.240 0.000 1.064 42 I HN -0.747 7.452 8.210 -0.018 0.000 0.414 43 H N -0.735 118.141 119.070 -0.322 0.000 2.541 43 H HA -0.325 4.104 4.556 -0.470 -0.155 0.289 43 H C 1.517 176.712 175.328 -0.222 0.000 1.054 43 H CA 2.932 58.758 56.048 -0.370 0.000 1.250 43 H CB 0.074 29.593 29.762 -0.404 0.000 1.369 43 H HN -0.186 8.046 8.280 -0.080 0.000 0.578 44 K N -1.161 118.966 120.400 -0.455 0.000 2.103 44 K HA -0.169 3.996 4.320 -0.258 0.000 0.204 44 K C 1.259 177.563 176.600 -0.494 0.000 1.052 44 K CA 1.816 57.776 56.287 -0.544 0.000 0.945 44 K CB -0.493 31.501 32.500 -0.842 0.000 0.722 44 K HN -0.748 6.959 8.250 -0.584 0.193 0.443 45 F N -5.513 114.332 119.950 -0.174 0.000 2.746 45 F HA 0.047 4.334 4.527 -0.399 0.000 0.297 45 F C -0.111 175.164 175.800 -0.875 0.000 1.113 45 F CA -0.350 57.365 58.000 -0.474 0.000 1.367 45 F CB 0.733 39.447 39.000 -0.478 0.000 1.111 45 F HN -0.744 6.761 8.300 -1.168 0.095 0.590 46 F N -0.335 119.543 119.950 -0.119 0.000 2.532 46 F HA 0.390 4.871 4.527 -0.077 0.000 0.365 46 F C -2.214 173.378 175.800 -0.346 0.000 1.112 46 F CA -2.510 55.396 58.000 -0.156 0.000 1.082 46 F CB 1.433 40.372 39.000 -0.102 0.000 1.319 46 F HN -0.563 7.658 8.300 -0.132 0.000 0.457 47 P HA 0.004 4.073 4.420 -0.585 0.000 0.219 47 P C 0.401 177.642 177.300 -0.099 0.000 1.154 47 P CA 1.271 64.206 63.100 -0.276 0.000 0.826 47 P CB 0.459 32.053 31.700 -0.176 0.000 0.795 48 E N -1.619 118.571 120.200 -0.017 0.000 2.338 48 E HA -0.322 4.048 4.350 0.035 0.000 0.197 48 E C 1.177 177.795 176.600 0.029 0.000 1.007 48 E CA 1.560 57.979 56.400 0.031 0.000 0.849 48 E CB -1.001 28.735 29.700 0.060 0.000 0.774 48 E HN 0.332 8.693 8.360 0.002 0.000 0.506 49 A N -0.866 121.927 122.820 -0.045 0.000 1.862 49 A HA -0.236 4.067 4.320 -0.028 0.000 0.217 49 A C -0.280 177.280 177.584 -0.040 0.000 1.251 49 A CA 2.223 54.151 52.037 -0.182 0.000 0.673 49 A CB 0.053 18.645 19.000 -0.680 0.000 0.843 49 A HN 0.244 8.191 8.150 -0.041 0.178 0.458 50 F N -7.828 112.255 119.950 0.222 0.000 2.770 50 F HA 0.104 4.683 4.527 0.086 0.000 0.313 50 F C -2.311 173.546 175.800 0.094 0.000 1.154 50 F CA -1.997 56.072 58.000 0.115 0.000 0.923 50 F CB 1.353 40.371 39.000 0.031 0.000 1.301 50 F HN -0.921 7.091 8.300 -0.480 0.000 0.449 51 D N 1.846 122.409 120.400 0.271 0.000 2.402 51 D HA 0.077 4.787 4.640 0.116 0.000 0.235 51 D C 0.329 176.645 176.300 0.027 0.000 1.226 51 D CA -0.224 53.843 54.000 0.112 0.000 0.918 51 D CB -0.957 39.884 40.800 0.068 0.000 1.043 51 D HN 0.081 8.606 8.370 0.257 0.000 0.506 52 Y N 7.548 127.647 120.300 -0.334 0.000 2.333 52 Y HA -0.434 4.023 4.550 -0.154 0.000 0.290 52 Y C 0.051 175.840 175.900 -0.184 0.000 1.144 52 Y CA 3.281 61.195 58.100 -0.309 0.000 1.228 52 Y CB 0.314 38.391 38.460 -0.638 0.000 0.985 52 Y HN -0.370 7.553 8.280 -0.595 0.000 0.542 53 A N -3.124 119.616 122.820 -0.133 0.000 2.167 53 A HA -0.134 4.052 4.320 -0.224 0.000 0.214 53 A C 0.297 177.765 177.584 -0.193 0.000 1.151 53 A CA 1.697 53.648 52.037 -0.144 0.000 0.735 53 A CB -0.833 18.176 19.000 0.014 0.000 0.802 53 A HN 0.189 8.292 8.150 -0.016 0.038 0.467 54 E N -3.928 116.165 120.200 -0.179 0.000 2.447 54 E HA 0.096 4.368 4.350 -0.129 0.000 0.195 54 E C -0.617 175.851 176.600 -0.220 0.000 1.028 54 E CA -0.449 55.859 56.400 -0.153 0.000 0.876 54 E CB 0.973 30.620 29.700 -0.087 0.000 0.885 54 E HN -0.277 7.798 8.360 -0.156 0.192 0.500 55 L N -0.655 120.367 121.223 -0.335 0.000 2.379 55 L HA 0.033 4.200 4.340 -0.289 0.000 0.269 55 L C -0.953 175.672 176.870 -0.409 0.000 1.084 55 L CA 0.003 54.618 54.840 -0.375 0.000 0.802 55 L CB 0.852 42.634 42.059 -0.461 0.000 1.175 55 L HN -0.897 6.924 8.230 -0.409 0.164 0.448 56 D N -0.868 119.336 120.400 -0.326 0.000 2.531 56 D HA 0.338 4.752 4.640 -0.378 0.000 0.244 56 D C -1.433 174.700 176.300 -0.278 0.000 1.090 56 D CA -1.721 52.097 54.000 -0.304 0.000 0.989 56 D CB 2.815 43.494 40.800 -0.201 0.000 1.433 56 D HN -0.207 7.996 8.370 -0.278 0.000 0.492 57 P HA 0.142 4.450 4.420 -0.188 0.000 0.245 57 P C -1.081 176.171 177.300 -0.078 0.000 1.212 57 P CA 0.838 63.834 63.100 -0.173 0.000 0.774 57 P CB 0.309 31.931 31.700 -0.129 0.000 0.999 58 A N -3.160 119.610 122.820 -0.083 0.000 1.897 58 A HA -0.075 4.236 4.320 -0.015 0.000 0.215 58 A C 0.824 178.401 177.584 -0.011 0.000 1.181 58 A CA 1.462 53.477 52.037 -0.037 0.000 0.620 58 A CB -0.059 18.914 19.000 -0.045 0.000 0.821 58 A HN -0.008 7.969 8.150 -0.121 0.100 0.443 59 K N -1.564 118.820 120.400 -0.028 0.000 2.765 59 K HA 0.137 4.512 4.320 0.091 0.000 0.246 59 K C -0.424 176.191 176.600 0.025 0.000 1.254 59 K CA -0.847 55.464 56.287 0.040 0.000 1.219 59 K CB -1.613 30.904 32.500 0.028 0.000 1.747 59 K HN -0.508 7.697 8.250 -0.076 0.000 0.372 60 R N 1.436 121.957 120.500 0.035 0.000 2.075 60 R HA -0.347 3.946 4.340 -0.079 0.000 0.232 60 R C 1.622 178.026 176.300 0.173 0.000 1.126 60 R CA 4.180 60.316 56.100 0.061 0.000 0.963 60 R CB 0.053 30.463 30.300 0.183 0.000 0.858 60 R HN -0.557 7.682 8.270 0.045 0.058 0.435 61 R N -1.780 118.799 120.500 0.132 0.000 2.096 61 R HA -0.337 4.118 4.340 0.191 0.000 0.240 61 R C 2.069 178.357 176.300 -0.020 0.000 1.139 61 R CA 4.347 60.482 56.100 0.059 0.000 0.952 61 R CB -1.052 29.163 30.300 -0.142 0.000 0.854 61 R HN 0.475 8.799 8.270 0.090 0.000 0.436 62 H N -1.701 117.381 119.070 0.019 0.000 2.389 62 H HA -0.183 4.365 4.556 -0.015 0.000 0.299 62 H C 2.525 177.777 175.328 -0.126 0.000 1.081 62 H CA 3.230 59.251 56.048 -0.046 0.000 1.345 62 H CB -0.554 29.156 29.762 -0.086 0.000 1.393 62 H HN 0.024 8.306 8.280 0.003 0.000 0.520 63 N N 0.162 118.812 118.700 -0.082 0.000 2.120 63 N HA -0.334 4.178 4.740 -0.380 0.000 0.188 63 N C 2.282 177.567 175.510 -0.376 0.000 1.024 63 N CA 3.624 56.480 53.050 -0.322 0.000 0.852 63 N CB -0.056 38.172 38.487 -0.431 0.000 1.003 63 N HN -0.491 7.761 8.380 -0.027 0.111 0.424 64 F N -1.158 118.721 119.950 -0.117 0.000 2.084 64 F HA -0.224 4.086 4.527 -0.363 0.000 0.296 64 F C 2.270 178.035 175.800 -0.059 0.000 1.111 64 F CA 4.342 62.257 58.000 -0.142 0.000 1.224 64 F CB -0.276 38.759 39.000 0.057 0.000 0.991 64 F HN 0.144 8.452 8.300 0.013 0.000 0.471 65 T N 2.319 117.014 114.554 0.235 0.000 2.720 65 T HA -0.416 4.131 4.350 0.327 0.000 0.268 65 T C 1.637 176.400 174.700 0.105 0.000 1.037 65 T CA 5.287 67.509 62.100 0.202 0.000 1.144 65 T CB -0.304 68.626 68.868 0.105 0.000 0.864 65 T HN -0.181 8.192 8.240 0.221 0.000 0.444 66 L N 1.606 122.814 121.223 -0.025 0.000 2.017 66 L HA -0.318 4.005 4.340 -0.029 0.000 0.208 66 L C 1.268 178.069 176.870 -0.114 0.000 1.073 66 L CA 3.320 58.089 54.840 -0.118 0.000 0.745 66 L CB -0.771 41.082 42.059 -0.343 0.000 0.894 66 L HN 0.531 8.612 8.230 -0.037 0.127 0.432 67 A N -1.056 121.612 122.820 -0.254 0.000 1.940 67 A HA -0.330 4.008 4.320 0.030 0.000 0.219 67 A C 2.263 179.761 177.584 -0.143 0.000 1.176 67 A CA 3.009 54.916 52.037 -0.217 0.000 0.631 67 A CB -0.820 17.904 19.000 -0.460 0.000 0.814 67 A HN 0.262 8.097 8.150 -0.332 0.116 0.446 68 F N -1.993 118.002 119.950 0.075 0.000 2.149 68 F HA 0.006 4.626 4.527 0.155 0.000 0.294 68 F C 2.620 178.474 175.800 0.091 0.000 1.095 68 F CA 1.374 59.429 58.000 0.091 0.000 1.276 68 F CB -0.452 38.568 39.000 0.033 0.000 1.023 68 F HN 0.128 8.205 8.300 -0.228 0.087 0.480 69 S N 0.577 116.424 115.700 0.245 0.000 2.399 69 S HA -0.236 4.326 4.470 0.153 0.000 0.231 69 S C 2.458 177.135 174.600 0.128 0.000 1.022 69 S CA 3.920 62.215 58.200 0.158 0.000 0.983 69 S CB -0.535 62.737 63.200 0.120 0.000 0.803 69 S HN 0.891 9.204 8.310 0.235 0.137 0.480 70 T N 3.791 118.431 114.554 0.143 0.000 2.770 70 T HA -0.312 4.102 4.350 0.107 0.000 0.258 70 T C 1.193 175.901 174.700 0.014 0.000 1.039 70 T CA 4.635 66.813 62.100 0.130 0.000 1.143 70 T CB -0.172 68.886 68.868 0.317 0.000 0.866 70 T HN 0.329 8.526 8.240 0.150 0.132 0.428 71 A N 0.820 123.679 122.820 0.065 0.000 1.972 71 A HA -0.227 3.962 4.320 -0.219 0.000 0.219 71 A C 1.927 179.529 177.584 0.030 0.000 1.169 71 A CA 3.006 55.050 52.037 0.011 0.000 0.635 71 A CB -0.948 18.191 19.000 0.231 0.000 0.810 71 A HN -0.272 7.968 8.150 0.149 0.000 0.446 72 E N -1.110 119.151 120.200 0.102 0.000 2.028 72 E HA -0.356 4.183 4.350 0.088 -0.136 0.190 72 E C 2.724 179.345 176.600 0.035 0.000 0.984 72 E CA 2.950 59.401 56.400 0.085 0.000 0.800 72 E CB -0.073 29.694 29.700 0.111 0.000 0.758 72 E HN 0.283 8.611 8.360 0.146 0.121 0.448 73 K N -1.640 118.777 120.400 0.027 0.000 2.097 73 K HA -0.259 4.077 4.320 0.026 0.000 0.206 73 K C 1.995 178.586 176.600 -0.015 0.000 1.049 73 K CA 2.738 59.034 56.287 0.015 0.000 0.933 73 K CB 0.048 32.564 32.500 0.027 0.000 0.717 73 K HN -0.486 7.790 8.250 0.045 0.000 0.442 74 L N -4.159 117.009 121.223 -0.092 0.000 2.162 74 L HA -0.047 4.266 4.340 -0.045 0.000 0.205 74 L C 0.270 177.083 176.870 -0.095 0.000 1.086 74 L CA 1.641 56.386 54.840 -0.159 0.000 0.778 74 L CB 0.690 42.427 42.059 -0.537 0.000 0.928 74 L HN -0.342 7.810 8.230 -0.114 0.010 0.446 75 A N -7.229 115.533 122.820 -0.097 0.000 2.508 75 A HA 0.138 4.498 4.320 0.067 0.000 0.250 75 A C -1.164 176.441 177.584 0.035 0.000 1.208 75 A CA -1.011 51.037 52.037 0.018 0.000 0.960 75 A CB 1.886 20.922 19.000 0.059 0.000 1.099 75 A HN 0.083 8.021 8.150 -0.125 0.137 0.542 76 D N -1.873 118.544 120.400 0.029 0.000 2.737 76 D HA -0.335 4.359 4.640 0.044 -0.028 0.233 76 D C 0.098 176.423 176.300 0.043 0.000 1.155 76 D CA 0.926 54.949 54.000 0.038 0.000 0.667 76 D CB -2.119 38.700 40.800 0.030 0.000 1.060 76 D HN 0.209 8.468 8.370 0.013 0.119 0.427 77 C N -3.173 116.165 119.300 0.063 0.000 2.958 77 C HA -0.229 4.234 4.460 0.004 0.000 0.275 77 C C 0.235 175.238 174.990 0.022 0.000 1.358 77 C CA -0.033 59.010 59.018 0.042 0.000 1.765 77 C CB 0.321 28.133 27.740 0.120 0.000 2.084 77 C HN -0.777 7.483 8.230 0.077 0.016 0.660 78 A N -1.630 121.163 122.820 -0.044 0.000 2.246 78 A HA -0.069 4.247 4.320 -0.007 0.000 0.291 78 A C -1.320 176.307 177.584 0.071 0.000 1.103 78 A CA -0.259 51.769 52.037 -0.016 0.000 0.844 78 A CB 0.778 19.729 19.000 -0.081 0.000 1.136 78 A HN 0.055 8.101 8.150 -0.174 0.000 0.500 79 Q N -1.025 118.793 119.800 0.030 0.000 2.233 79 Q HA 0.116 4.418 4.340 -0.063 0.000 0.340 79 Q C -0.157 175.815 176.000 -0.046 0.000 0.899 79 Q CA -0.132 55.655 55.803 -0.027 0.000 1.139 79 Q CB 0.078 28.792 28.738 -0.040 0.000 1.273 79 Q HN 0.124 8.403 8.270 0.014 0.000 0.431 80 L N -2.038 119.207 121.223 0.037 0.000 2.217 80 L HA -0.168 4.177 4.340 0.008 0.000 0.211 80 L C -0.651 176.185 176.870 -0.058 0.000 1.107 80 L CA 1.286 56.147 54.840 0.036 0.000 0.783 80 L CB 0.064 42.213 42.059 0.149 0.000 0.919 80 L HN -0.205 8.047 8.230 0.137 0.060 0.442 81 L N -3.672 117.425 121.223 -0.209 0.000 2.334 81 L HA 0.160 4.369 4.340 -0.218 0.000 0.276 81 L C -0.994 175.544 176.870 -0.554 0.000 1.014 81 L CA -1.251 53.363 54.840 -0.378 0.000 0.815 81 L CB 1.175 42.945 42.059 -0.481 0.000 1.268 81 L HN -0.789 7.285 8.230 -0.220 0.024 0.428 82 E N 0.855 120.838 120.200 -0.362 0.000 2.171 82 E HA 0.251 4.395 4.350 -0.343 0.000 0.271 82 E C 0.180 176.629 176.600 -0.253 0.000 0.916 82 E CA -1.240 54.983 56.400 -0.296 0.000 0.774 82 E CB 2.069 31.660 29.700 -0.182 0.000 1.128 82 E HN 0.087 8.286 8.360 -0.268 0.000 0.403 83 V N 5.838 125.651 119.914 -0.168 0.000 2.250 83 V HA -0.569 3.503 4.120 -0.080 0.000 0.250 83 V C 1.314 177.296 176.094 -0.185 0.000 1.060 83 V CA 5.206 67.451 62.300 -0.092 0.000 1.030 83 V CB -0.020 31.831 31.823 0.047 0.000 0.643 83 V HN 0.658 8.752 8.190 -0.160 0.000 0.445 84 D N -1.700 118.623 120.400 -0.128 0.000 2.116 84 D HA -0.348 4.232 4.640 -0.101 0.000 0.193 84 D C 1.853 178.070 176.300 -0.137 0.000 0.998 84 D CA 3.652 57.584 54.000 -0.114 0.000 0.836 84 D CB -0.776 39.974 40.800 -0.082 0.000 0.951 84 D HN 0.142 8.449 8.370 -0.104 0.000 0.449 85 D N -0.237 120.074 120.400 -0.149 0.000 2.117 85 D HA -0.262 4.317 4.640 -0.102 0.000 0.197 85 D C 2.515 178.708 176.300 -0.178 0.000 0.987 85 D CA 3.338 57.257 54.000 -0.136 0.000 0.829 85 D CB -0.449 40.276 40.800 -0.125 0.000 0.961 85 D HN 0.075 8.355 8.370 -0.150 0.000 0.460 86 M N -0.322 119.097 119.600 -0.301 0.000 2.117 86 M HA -0.409 3.905 4.480 -0.278 0.000 0.262 86 M C 2.617 178.678 176.300 -0.397 0.000 1.065 86 M CA 4.383 59.407 55.300 -0.460 0.000 1.114 86 M CB 0.069 32.033 32.600 -1.061 0.000 1.361 86 M HN 0.010 8.039 8.290 -0.315 0.072 0.408 87 V N -0.506 119.196 119.914 -0.354 0.000 2.343 87 V HA -0.534 3.525 4.120 -0.101 0.000 0.247 87 V C 1.301 177.350 176.094 -0.075 0.000 1.051 87 V CA 3.686 65.894 62.300 -0.155 0.000 1.036 87 V CB -0.147 31.618 31.823 -0.097 0.000 0.654 87 V HN 0.324 8.210 8.190 -0.375 0.078 0.451 88 R N -2.415 118.036 120.500 -0.082 0.000 2.062 88 R HA -0.235 4.088 4.340 -0.029 0.000 0.229 88 R C 2.212 178.494 176.300 -0.031 0.000 1.128 88 R CA 2.448 58.521 56.100 -0.046 0.000 0.960 88 R CB 0.223 30.494 30.300 -0.049 0.000 0.855 88 R HN -0.333 7.763 8.270 -0.111 0.107 0.432 89 L N -1.958 119.238 121.223 -0.044 0.000 1.994 89 L HA -0.228 4.107 4.340 -0.009 0.000 0.208 89 L C 0.794 177.671 176.870 0.011 0.000 1.071 89 L CA 1.907 56.737 54.840 -0.017 0.000 0.745 89 L CB 0.239 42.285 42.059 -0.023 0.000 0.892 89 L HN 0.152 8.220 8.230 -0.073 0.118 0.431 90 A N -4.094 118.734 122.820 0.012 0.000 2.826 90 A HA -0.338 4.092 4.320 0.099 -0.051 0.274 90 A C -1.482 176.163 177.584 0.101 0.000 1.443 90 A CA 1.220 53.300 52.037 0.072 0.000 0.833 90 A CB -1.569 17.472 19.000 0.068 0.000 1.023 90 A HN -0.002 8.019 8.150 -0.033 0.109 0.600 91 V N -4.546 115.423 119.914 0.091 0.000 2.841 91 V HA 0.246 4.449 4.120 0.139 0.000 0.258 91 V C -2.526 173.625 176.094 0.095 0.000 0.973 91 V CA -1.550 60.812 62.300 0.104 0.000 0.921 91 V CB 1.937 33.803 31.823 0.071 0.000 1.053 91 V HN -0.051 8.144 8.190 0.060 0.031 0.498 92 P HA 0.319 4.791 4.420 0.086 0.000 0.286 92 P C -1.759 175.580 177.300 0.065 0.000 1.293 92 P CA -0.840 62.328 63.100 0.113 0.000 0.770 92 P CB 1.105 32.922 31.700 0.194 0.000 1.206 93 D N -0.802 119.622 120.400 0.040 0.000 2.375 93 D HA 0.289 4.943 4.640 0.023 0.000 0.247 93 D C 0.875 177.168 176.300 -0.013 0.000 1.061 93 D CA -0.635 53.376 54.000 0.017 0.000 0.834 93 D CB 2.284 43.092 40.800 0.013 0.000 1.247 93 D HN 0.098 8.499 8.370 0.052 0.000 0.489 94 S N 4.577 120.266 115.700 -0.017 0.000 2.407 94 S HA -0.434 4.002 4.470 -0.056 0.000 0.235 94 S C 1.761 176.287 174.600 -0.123 0.000 1.036 94 S CA 3.915 62.074 58.200 -0.068 0.000 1.013 94 S CB 0.095 63.273 63.200 -0.037 0.000 0.820 94 S HN 0.660 8.974 8.310 0.007 0.000 0.476 95 K N 0.379 120.736 120.400 -0.073 0.000 2.155 95 K HA -0.197 4.061 4.320 -0.103 0.000 0.203 95 K C 2.123 178.756 176.600 0.055 0.000 1.052 95 K CA 2.858 59.118 56.287 -0.046 0.000 0.948 95 K CB -0.235 32.234 32.500 -0.053 0.000 0.728 95 K HN 0.302 8.494 8.250 -0.052 0.027 0.448 96 C N 0.387 119.715 119.300 0.047 0.000 2.462 96 C HA -0.277 4.252 4.460 0.115 0.000 0.278 96 C C 2.114 177.207 174.990 0.172 0.000 1.253 96 C CA 3.631 62.711 59.018 0.103 0.000 1.713 96 C CB -1.141 26.648 27.740 0.082 0.000 2.049 96 C HN -0.044 8.075 8.230 0.017 0.121 0.477 97 V N 0.276 120.236 119.914 0.076 0.000 2.343 97 V HA -0.562 3.722 4.120 0.272 0.000 0.247 97 V C 1.420 177.558 176.094 0.075 0.000 1.051 97 V CA 4.775 67.092 62.300 0.028 0.000 1.036 97 V CB -0.273 31.261 31.823 -0.481 0.000 0.654 97 V HN 0.232 8.422 8.190 -0.001 0.000 0.451 98 Y N 0.164 120.348 120.300 -0.192 0.000 2.114 98 Y HA -0.471 3.924 4.550 -0.258 0.000 0.284 98 Y C 1.678 177.556 175.900 -0.036 0.000 1.143 98 Y CA 3.787 61.754 58.100 -0.223 0.000 1.135 98 Y CB -0.298 37.947 38.460 -0.358 0.000 0.980 98 Y HN -0.173 8.093 8.280 -0.023 0.000 0.499 99 T N 2.591 117.306 114.554 0.269 0.000 2.720 99 T HA -0.456 4.170 4.350 0.189 -0.163 0.268 99 T C 1.818 176.591 174.700 0.121 0.000 1.037 99 T CA 5.026 67.241 62.100 0.191 0.000 1.144 99 T CB -0.362 68.619 68.868 0.187 0.000 0.864 99 T HN 0.390 8.687 8.240 0.305 0.126 0.444 100 Y N 3.303 123.669 120.300 0.111 0.000 2.114 100 Y HA -0.429 4.219 4.550 0.164 0.000 0.284 100 Y C 1.869 177.886 175.900 0.197 0.000 1.143 100 Y CA 3.987 62.204 58.100 0.195 0.000 1.135 100 Y CB 0.019 38.695 38.460 0.359 0.000 0.980 100 Y HN 0.225 8.615 8.280 0.371 0.112 0.499 101 I N -1.879 118.909 120.570 0.362 0.000 2.264 101 I HA -0.583 3.863 4.170 0.460 0.000 0.248 101 I C 1.960 178.078 176.117 0.001 0.000 1.111 101 I CA 3.362 64.824 61.300 0.270 0.000 1.382 101 I CB -1.213 36.934 38.000 0.245 0.000 1.060 101 I HN 0.601 8.938 8.210 0.401 0.115 0.418 102 Q N 0.598 120.273 119.800 -0.208 0.000 2.014 102 Q HA -0.489 3.630 4.340 -0.368 0.000 0.207 102 Q C 2.339 178.294 176.000 -0.076 0.000 0.993 102 Q CA 4.176 59.823 55.803 -0.260 0.000 0.850 102 Q CB -0.251 28.315 28.738 -0.287 0.000 0.916 102 Q HN 0.545 8.464 8.270 -0.238 0.209 0.417 103 E N -0.562 119.591 120.200 -0.079 0.000 2.051 103 E HA -0.336 3.992 4.350 -0.038 0.000 0.192 103 E C 2.643 179.211 176.600 -0.053 0.000 0.991 103 E CA 2.995 59.354 56.400 -0.069 0.000 0.799 103 E CB -0.444 29.189 29.700 -0.112 0.000 0.748 103 E HN -0.513 7.793 8.360 -0.091 0.000 0.449 104 L N 0.811 121.989 121.223 -0.076 0.000 2.046 104 L HA -0.343 3.996 4.340 -0.001 0.000 0.208 104 L C 1.217 178.130 176.870 0.072 0.000 1.077 104 L CA 3.073 57.924 54.840 0.019 0.000 0.747 104 L CB -0.286 41.846 42.059 0.121 0.000 0.896 104 L HN -0.140 8.001 8.230 -0.148 0.000 0.432 105 Y N -0.716 119.541 120.300 -0.071 0.000 2.114 105 Y HA -0.610 3.835 4.550 -0.174 0.000 0.282 105 Y C 1.664 177.474 175.900 -0.149 0.000 1.165 105 Y CA 4.128 62.117 58.100 -0.186 0.000 1.148 105 Y CB -0.165 38.079 38.460 -0.358 0.000 0.972 105 Y HN 0.682 8.924 8.280 0.148 0.127 0.504 106 R N -2.014 118.503 120.500 0.030 0.000 2.091 106 R HA -0.499 3.814 4.340 -0.045 0.000 0.238 106 R C 2.220 178.457 176.300 -0.106 0.000 1.136 106 R CA 3.454 59.535 56.100 -0.032 0.000 0.959 106 R CB -0.296 30.022 30.300 0.030 0.000 0.856 106 R HN -0.295 8.054 8.270 0.132 0.000 0.437 107 S N -0.156 115.506 115.700 -0.063 0.000 2.370 107 S HA -0.245 4.207 4.470 -0.030 0.000 0.226 107 S C 2.207 176.764 174.600 -0.072 0.000 1.033 107 S CA 3.338 61.515 58.200 -0.038 0.000 1.011 107 S CB -0.651 62.556 63.200 0.012 0.000 0.852 107 S HN -0.461 7.752 8.310 -0.036 0.075 0.457 108 L N 0.438 121.579 121.223 -0.138 0.000 2.083 108 L HA -0.366 3.907 4.340 -0.111 0.000 0.209 108 L C 2.061 178.781 176.870 -0.250 0.000 1.083 108 L CA 3.029 57.750 54.840 -0.199 0.000 0.752 108 L CB -0.317 41.556 42.059 -0.311 0.000 0.899 108 L HN -0.230 7.826 8.230 -0.144 0.088 0.433 109 V N -1.450 118.257 119.914 -0.345 0.000 2.295 109 V HA -0.558 3.386 4.120 -0.294 0.000 0.246 109 V C 2.015 178.020 176.094 -0.149 0.000 1.049 109 V CA 4.287 66.416 62.300 -0.284 0.000 1.024 109 V CB -0.537 31.104 31.823 -0.302 0.000 0.648 109 V HN -0.339 7.506 8.190 -0.423 0.091 0.447 110 Q N -1.240 118.494 119.800 -0.110 0.000 2.020 110 Q HA -0.345 3.962 4.340 -0.055 0.000 0.202 110 Q C 2.729 178.698 176.000 -0.052 0.000 0.982 110 Q CA 2.378 58.143 55.803 -0.062 0.000 0.838 110 Q CB -0.312 28.402 28.738 -0.040 0.000 0.899 110 Q HN -0.467 7.730 8.270 -0.121 0.000 0.423 111 K N -2.707 117.664 120.400 -0.049 0.000 2.218 111 K HA -0.229 4.084 4.320 -0.012 0.000 0.205 111 K C 1.097 177.666 176.600 -0.051 0.000 1.046 111 K CA 1.002 57.271 56.287 -0.030 0.000 0.933 111 K CB 0.067 32.564 32.500 -0.005 0.000 0.728 111 K HN 0.033 8.250 8.250 -0.055 0.000 0.454 112 G N -2.828 105.924 108.800 -0.081 0.000 2.137 112 G HA2 -0.409 3.571 3.960 -0.089 0.000 0.237 112 G HA3 -0.409 3.515 3.960 -0.061 0.000 0.237 112 G C 0.452 175.294 174.900 -0.097 0.000 1.002 112 G CA 0.491 45.543 45.100 -0.081 0.000 0.702 112 G HN -0.165 7.907 8.290 -0.100 0.158 0.515 113 L N -1.628 119.518 121.223 -0.129 0.000 2.044 113 L HA -0.272 3.982 4.340 -0.143 0.000 0.205 113 L C 1.678 178.442 176.870 -0.175 0.000 1.075 113 L CA 2.537 57.277 54.840 -0.166 0.000 0.747 113 L CB 0.111 42.040 42.059 -0.217 0.000 0.903 113 L HN 0.032 8.144 8.230 -0.131 0.039 0.435 114 V N -2.047 117.751 119.914 -0.194 0.000 2.490 114 V HA -0.350 3.716 4.120 -0.091 0.000 0.250 114 V C 1.062 177.127 176.094 -0.049 0.000 1.061 114 V CA 3.387 65.615 62.300 -0.121 0.000 1.064 114 V CB 0.051 31.755 31.823 -0.199 0.000 0.670 114 V HN -0.880 7.175 8.190 -0.226 0.000 0.461 115 K N -2.556 117.803 120.400 -0.069 0.000 3.001 115 K HA 0.046 4.358 4.320 -0.013 0.000 0.257 115 K C -0.271 176.307 176.600 -0.036 0.000 1.290 115 K CA -0.255 56.010 56.287 -0.037 0.000 1.252 115 K CB -1.972 30.503 32.500 -0.041 0.000 1.656 115 K HN 0.182 8.351 8.250 -0.100 0.021 0.351 116 T N 0.448 114.983 114.554 -0.032 0.000 2.852 116 T HA -0.022 4.303 4.350 -0.042 0.000 0.256 116 T C 0.200 174.887 174.700 -0.022 0.000 1.038 116 T CA 1.819 63.899 62.100 -0.035 0.000 1.141 116 T CB 1.071 69.915 68.868 -0.040 0.000 0.869 116 T HN -0.494 7.660 8.240 -0.024 0.071 0.439 117 K N 1.601 121.994 120.400 -0.011 0.000 2.535 117 K HA 0.214 4.528 4.320 -0.009 0.000 0.250 117 K C -0.869 175.734 176.600 0.005 0.000 0.948 117 K CA -0.754 55.529 56.287 -0.006 0.000 0.796 117 K CB 1.354 33.849 32.500 -0.010 0.000 1.216 117 K HN -0.194 8.053 8.250 -0.004 0.000 0.432 118 K N 2.192 122.595 120.400 0.004 0.000 2.180 118 K HA 0.068 4.399 4.320 0.018 0.000 0.251 118 K C 0.077 176.685 176.600 0.013 0.000 1.014 118 K CA -0.217 56.077 56.287 0.011 0.000 0.913 118 K CB 0.057 32.562 32.500 0.007 0.000 1.008 118 K HN 0.222 8.472 8.250 -0.001 0.000 0.490 119 K N 0.000 120.411 120.400 0.019 0.000 2.780 119 K HA 0.000 4.332 4.320 0.019 0.000 0.191 119 K CA 0.000 56.298 56.287 0.018 0.000 0.838 119 K CB 0.000 32.514 32.500 0.023 0.000 1.064 119 K HN 0.000 8.264 8.250 0.023 0.000 0.543