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 1uey_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTP APVYDVPNPP FDLELTDQLD KSVQLSWTPG DDNNSPITKF DATA SEQUENCE IIEYEDAMHK PGLWHHQTEV SGTQTTAQLN LSPYVNYSFR VMAVNSIGKS DATA SEQUENCE LPSEASEQYL TKASEPDKNP TSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.061 115.640 115.700 0.003 0.000 2.596 2 S HA 0.497 4.969 4.470 0.003 0.000 0.260 2 S C -0.627 173.974 174.600 0.002 0.000 1.336 2 S CA 0.482 58.684 58.200 0.003 0.000 0.993 2 S CB 0.469 63.672 63.200 0.005 0.000 0.923 2 S HN 0.250 8.562 8.310 0.003 0.000 0.567 3 S N 0.191 115.893 115.700 0.002 0.000 2.652 3 S HA 0.320 4.791 4.470 0.001 0.000 0.273 3 S C -1.208 173.393 174.600 0.001 0.000 1.172 3 S CA -0.285 57.916 58.200 0.001 0.000 1.009 3 S CB 1.494 64.695 63.200 0.001 0.000 1.094 3 S HN 0.437 8.749 8.310 0.003 0.000 0.471 4 G N 2.665 111.466 108.800 0.001 0.000 2.788 4 G HA2 0.750 4.711 3.960 0.001 0.000 0.293 4 G HA3 0.750 4.711 3.960 0.002 0.000 0.293 4 G C -2.040 172.860 174.900 -0.000 0.000 1.392 4 G CA -0.608 44.492 45.100 0.001 0.000 0.810 4 G HN 0.429 8.719 8.290 0.001 0.000 0.508 5 S N -1.149 114.551 115.700 -0.000 0.000 2.586 5 S HA 0.500 4.969 4.470 -0.002 0.000 0.277 5 S C -1.151 173.448 174.600 -0.001 0.000 1.131 5 S CA -0.290 57.909 58.200 -0.001 0.000 0.848 5 S CB 0.886 64.085 63.200 -0.001 0.000 1.091 5 S HN 0.575 8.885 8.310 0.000 0.000 0.453 6 S N 0.747 116.445 115.700 -0.002 0.000 3.760 6 S HA -0.209 4.260 4.470 -0.003 0.000 0.734 6 S C -1.682 172.917 174.600 -0.001 0.000 1.581 6 S CA 0.638 58.837 58.200 -0.002 0.000 1.575 6 S CB 0.392 63.592 63.200 -0.001 0.000 0.391 6 S HN 0.502 8.810 8.310 -0.003 0.000 0.901 7 G N 0.574 109.373 108.800 -0.001 0.000 2.673 7 G HA2 -0.075 3.885 3.960 0.000 0.000 0.566 7 G HA3 -0.075 3.885 3.960 0.000 0.000 0.566 7 G C -2.831 172.068 174.900 -0.002 0.000 1.170 7 G CA -0.690 44.410 45.100 -0.001 0.000 1.242 7 G HN -0.194 8.095 8.290 -0.002 0.000 0.568 8 P HA 0.280 4.698 4.420 -0.003 0.000 0.276 8 P C -1.103 176.196 177.300 -0.001 0.000 1.264 8 P CA -0.396 62.703 63.100 -0.002 0.000 0.769 8 P CB 0.180 31.879 31.700 -0.001 0.000 0.840 9 T N 4.485 119.037 114.554 -0.002 0.000 4.045 9 T HA 0.124 4.474 4.350 0.001 0.000 0.399 9 T C -2.258 172.440 174.700 -0.004 0.000 1.270 9 T CA -0.897 61.203 62.100 -0.001 0.000 1.126 9 T CB 1.197 70.066 68.868 0.003 0.000 1.272 9 T HN 0.008 8.245 8.240 -0.004 0.000 0.472 10 P HA 0.239 4.652 4.420 -0.012 0.000 0.231 10 P C -1.909 175.387 177.300 -0.006 0.000 1.756 10 P CA -0.372 62.724 63.100 -0.007 0.000 0.990 10 P CB -1.618 30.080 31.700 -0.004 0.000 1.973 11 A N 3.044 125.858 122.820 -0.011 0.000 2.330 11 A HA 0.334 4.656 4.320 0.003 0.000 0.327 11 A C -1.797 175.756 177.584 -0.051 0.000 1.155 11 A CA -2.647 49.385 52.037 -0.009 0.000 0.803 11 A CB 1.009 20.015 19.000 0.010 0.000 1.208 11 A HN -0.309 7.776 8.150 -0.013 0.058 0.477 12 P HA 0.194 4.499 4.420 -0.192 0.000 0.297 12 P C -2.007 175.097 177.300 -0.327 0.000 1.303 12 P CA -0.927 62.029 63.100 -0.239 0.000 0.753 12 P CB 0.733 32.229 31.700 -0.339 0.000 1.281 13 V N -2.735 116.853 119.914 -0.543 0.000 2.817 13 V HA 0.124 4.086 4.120 -0.264 0.000 0.303 13 V C -2.131 173.644 176.094 -0.532 0.000 1.151 13 V CA -0.586 61.474 62.300 -0.400 0.000 0.929 13 V CB 2.426 34.153 31.823 -0.161 0.000 1.030 13 V HN -0.230 7.593 8.190 -0.612 0.000 0.427 14 Y N 0.879 121.180 120.300 0.002 0.000 2.833 14 Y HA 0.370 5.072 4.550 0.005 -0.149 0.323 14 Y C -0.615 175.286 175.900 0.001 0.000 1.220 14 Y CA -1.515 56.586 58.100 0.002 0.000 1.174 14 Y CB 2.151 40.610 38.460 -0.002 0.000 1.404 14 Y HN -0.097 8.289 8.280 0.177 0.000 0.607 15 D N -2.215 118.301 120.400 0.194 0.000 4.121 15 D HA 0.036 4.729 4.640 0.089 0.000 0.138 15 D C -1.684 174.658 176.300 0.070 0.000 0.964 15 D CA 0.384 54.443 54.000 0.098 0.000 1.439 15 D CB -0.373 40.466 40.800 0.064 0.000 1.159 15 D HN 0.430 8.939 8.370 0.231 0.000 0.772 16 V N -8.597 111.356 119.914 0.064 0.000 3.850 16 V HA -0.301 3.995 4.120 0.019 -0.164 0.547 16 V C -2.744 173.379 176.094 0.049 0.000 0.689 16 V CA 0.165 62.485 62.300 0.033 0.000 2.114 16 V CB -0.506 31.322 31.823 0.008 0.000 2.501 16 V HN -0.517 7.717 8.190 0.073 0.000 0.522 17 P HA 0.040 4.628 4.420 0.078 -0.120 0.276 17 P C -0.837 176.512 177.300 0.082 0.000 1.253 17 P CA -0.652 62.487 63.100 0.065 0.000 0.766 17 P CB 0.619 32.349 31.700 0.049 0.000 0.845 18 N N 4.151 122.909 118.700 0.098 0.000 2.239 18 N HA -0.176 4.608 4.740 0.074 0.000 0.225 18 N C -1.269 174.315 175.510 0.123 0.000 1.283 18 N CA 0.264 53.375 53.050 0.102 0.000 0.868 18 N CB 0.092 38.653 38.487 0.123 0.000 1.098 18 N HN -0.332 8.108 8.380 0.100 0.000 0.436 19 P HA 0.262 4.725 4.420 0.072 0.000 0.277 19 P C -2.155 175.241 177.300 0.160 0.000 1.240 19 P CA -1.540 61.617 63.100 0.095 0.000 0.798 19 P CB -0.568 31.164 31.700 0.054 0.000 0.979 20 P HA 0.410 4.947 4.420 -0.072 -0.161 0.275 20 P C -1.220 176.147 177.300 0.112 0.000 1.266 20 P CA -0.844 62.253 63.100 -0.006 0.000 0.793 20 P CB 1.271 32.934 31.700 -0.061 0.000 1.074 21 F N -6.539 113.457 119.950 0.077 0.000 2.754 21 F HA 0.438 5.131 4.527 0.061 -0.129 0.320 21 F C -1.215 174.626 175.800 0.068 0.000 1.156 21 F CA -1.779 56.258 58.000 0.063 0.000 0.950 21 F CB 2.244 41.273 39.000 0.047 0.000 1.388 21 F HN -0.458 7.337 8.300 -0.841 0.000 0.485 22 D N -2.560 118.045 120.400 0.342 0.000 3.059 22 D HA -0.378 4.383 4.640 0.202 0.000 0.220 22 D C -0.502 175.866 176.300 0.112 0.000 1.169 22 D CA 1.721 55.850 54.000 0.215 0.000 0.902 22 D CB -0.443 40.497 40.800 0.234 0.000 1.116 22 D HN 0.416 9.005 8.370 0.365 0.000 0.417 23 L N -1.118 120.177 121.223 0.119 0.000 2.653 23 L HA -0.326 4.226 4.340 0.115 -0.143 0.288 23 L C -0.174 176.767 176.870 0.118 0.000 1.243 23 L CA 2.262 57.177 54.840 0.124 0.000 0.906 23 L CB 0.294 42.445 42.059 0.154 0.000 1.154 23 L HN -0.005 8.262 8.230 0.143 0.049 0.498 24 E N 4.611 124.874 120.200 0.105 0.000 2.456 24 E HA 0.308 4.718 4.350 0.100 0.000 0.276 24 E C -1.808 174.851 176.600 0.098 0.000 0.981 24 E CA -1.199 55.253 56.400 0.087 0.000 0.814 24 E CB 4.552 34.278 29.700 0.043 0.000 1.382 24 E HN -0.060 8.362 8.360 0.103 0.000 0.459 25 L N 1.146 122.423 121.223 0.091 0.000 2.457 25 L HA 0.425 4.823 4.340 0.096 0.000 0.266 25 L C -1.021 175.899 176.870 0.084 0.000 0.979 25 L CA -0.164 54.751 54.840 0.125 0.000 0.857 25 L CB 2.154 44.379 42.059 0.276 0.000 1.213 25 L HN 0.335 8.605 8.230 0.065 0.000 0.418 26 T N 0.693 115.282 114.554 0.058 0.000 2.952 26 T HA 0.451 4.830 4.350 0.048 0.000 0.305 26 T C -1.901 172.816 174.700 0.028 0.000 1.064 26 T CA -1.218 60.904 62.100 0.036 0.000 1.008 26 T CB 2.775 71.645 68.868 0.002 0.000 1.078 26 T HN 0.117 8.380 8.240 0.037 0.000 0.459 27 D N 0.191 120.613 120.400 0.037 0.000 2.812 27 D HA 0.467 5.107 4.640 0.000 0.000 0.318 27 D C -1.670 174.639 176.300 0.015 0.000 1.234 27 D CA -0.388 53.624 54.000 0.021 0.000 0.989 27 D CB 2.662 43.484 40.800 0.036 0.000 1.442 27 D HN 0.051 8.448 8.370 0.045 0.000 0.537 28 Q N -4.208 115.597 119.800 0.008 0.000 2.429 28 Q HA 0.048 4.395 4.340 0.011 0.000 0.201 28 Q C -1.283 174.717 176.000 0.000 0.000 0.599 28 Q CA 0.177 55.983 55.803 0.005 0.000 1.049 28 Q CB -0.409 28.329 28.738 -0.001 0.000 1.424 28 Q HN 0.265 8.537 8.270 0.004 0.000 0.334 29 L N 0.381 121.605 121.223 0.001 0.000 2.924 29 L HA 0.209 4.546 4.340 -0.005 0.000 0.172 29 L C -0.178 176.692 176.870 -0.000 0.000 1.292 29 L CA 1.398 56.236 54.840 -0.003 0.000 0.870 29 L CB 1.732 43.786 42.059 -0.009 0.000 1.305 29 L HN -0.236 8.203 8.230 0.005 -0.206 0.535 30 D N -4.004 116.396 120.400 0.000 0.000 1.752 30 D HA -0.053 4.590 4.640 0.006 0.000 0.182 30 D C -0.732 175.567 176.300 -0.002 0.000 1.459 30 D CA 0.613 54.614 54.000 0.001 0.000 0.633 30 D CB 0.449 41.248 40.800 -0.001 0.000 3.220 30 D HN -0.170 8.199 8.370 -0.002 0.000 0.194 31 K N 1.420 121.815 120.400 -0.008 0.000 3.082 31 K HA 0.276 4.587 4.320 -0.016 0.000 0.203 31 K C -2.189 174.396 176.600 -0.024 0.000 1.177 31 K CA -0.080 56.198 56.287 -0.015 0.000 1.041 31 K CB 0.280 32.774 32.500 -0.011 0.000 1.312 31 K HN 0.081 8.326 8.250 -0.008 0.000 0.526 32 S N -1.871 113.811 115.700 -0.029 0.000 2.388 32 S HA 0.062 4.623 4.470 -0.057 -0.125 0.279 32 S C -1.471 173.102 174.600 -0.045 0.000 0.987 32 S CA -0.270 57.904 58.200 -0.043 0.000 0.993 32 S CB 1.556 64.738 63.200 -0.031 0.000 1.207 32 S HN -0.498 7.753 8.310 -0.022 0.046 0.425 33 V N 3.301 123.168 119.914 -0.079 0.000 2.644 33 V HA 0.179 4.288 4.120 -0.019 0.000 0.295 33 V C -2.114 173.928 176.094 -0.086 0.000 1.053 33 V CA -1.697 60.561 62.300 -0.069 0.000 0.987 33 V CB 2.915 34.672 31.823 -0.110 0.000 1.006 33 V HN -0.041 8.081 8.190 -0.113 0.000 0.472 34 Q N 6.970 126.740 119.800 -0.051 0.000 2.271 34 Q HA 0.360 4.837 4.340 -0.061 -0.174 0.258 34 Q C -2.026 173.940 176.000 -0.056 0.000 0.936 34 Q CA -1.457 54.311 55.803 -0.058 0.000 0.909 34 Q CB 2.408 31.111 28.738 -0.058 0.000 1.253 34 Q HN -0.002 8.256 8.270 -0.019 0.000 0.440 35 L N 8.122 129.325 121.223 -0.033 0.000 2.262 35 L HA 0.430 4.771 4.340 0.001 0.000 0.288 35 L C -1.896 175.004 176.870 0.050 0.000 1.035 35 L CA -1.435 53.429 54.840 0.039 0.000 0.820 35 L CB 2.220 44.311 42.059 0.054 0.000 1.204 35 L HN 1.021 9.139 8.230 0.000 0.113 0.424 36 S N 7.762 123.446 115.700 -0.027 0.000 2.438 36 S HA 0.709 5.092 4.470 -0.453 -0.184 0.293 36 S C -0.715 173.852 174.600 -0.055 0.000 1.141 36 S CA -0.901 57.183 58.200 -0.192 0.000 1.080 36 S CB 0.505 63.605 63.200 -0.167 0.000 0.978 36 S HN -0.319 7.993 8.310 0.003 0.000 0.479 37 W N 2.121 123.301 121.300 -0.200 0.000 2.902 37 W HA 0.395 4.931 4.660 -0.207 0.000 0.346 37 W C -1.910 174.395 176.519 -0.357 0.000 1.139 37 W CA -2.412 54.776 57.345 -0.261 0.000 1.139 37 W CB 2.346 31.640 29.460 -0.278 0.000 1.439 37 W HN 0.304 7.911 8.180 -0.955 0.000 0.558 38 T N 2.249 116.666 114.554 -0.227 0.000 2.864 38 T HA 0.354 4.480 4.350 -0.373 0.000 0.299 38 T C -2.560 171.856 174.700 -0.472 0.000 1.011 38 T CA -2.208 59.608 62.100 -0.472 0.000 0.975 38 T CB 1.232 69.666 68.868 -0.722 0.000 0.962 38 T HN 0.161 8.284 8.240 -0.196 0.000 0.448 39 P HA 0.141 4.609 4.420 0.080 0.000 0.275 39 P C -0.556 176.799 177.300 0.091 0.000 1.276 39 P CA -0.694 62.442 63.100 0.060 0.000 0.782 39 P CB 0.271 32.171 31.700 0.334 0.000 0.851 40 G N 3.813 112.729 108.800 0.194 0.000 2.597 40 G HA2 -0.162 4.136 3.960 0.564 0.000 0.194 40 G HA3 -0.162 4.111 3.960 0.522 0.000 0.194 40 G C -0.903 174.142 174.900 0.242 0.000 1.625 40 G CA -0.780 44.563 45.100 0.407 0.000 1.050 40 G HN -0.250 8.147 8.290 0.179 0.000 0.531 41 D N -0.081 120.438 120.400 0.198 0.000 2.378 41 D HA -0.115 4.600 4.640 0.125 0.000 0.238 41 D C -0.794 175.582 176.300 0.126 0.000 1.180 41 D CA 1.212 55.291 54.000 0.133 0.000 0.895 41 D CB 1.629 42.486 40.800 0.094 0.000 1.192 41 D HN -0.003 8.489 8.370 0.204 0.000 0.438 42 D N -1.380 119.082 120.400 0.103 0.000 2.423 42 D HA -0.076 4.627 4.640 0.104 0.000 0.208 42 D C -0.861 175.494 176.300 0.091 0.000 1.068 42 D CA 0.485 54.543 54.000 0.097 0.000 0.860 42 D CB 0.724 41.577 40.800 0.089 0.000 0.992 42 D HN 0.167 8.591 8.370 0.090 0.000 0.504 43 N N 0.406 119.152 118.700 0.076 0.000 2.663 43 N HA -0.386 4.370 4.740 0.025 0.000 0.263 43 N C -0.289 175.275 175.510 0.091 0.000 1.109 43 N CA 0.831 53.918 53.050 0.061 0.000 0.701 43 N CB -1.202 37.332 38.487 0.079 0.000 0.879 43 N HN 0.097 8.517 8.380 0.067 0.000 0.550 44 N N -4.219 114.510 118.700 0.047 0.000 2.568 44 N HA -0.391 4.364 4.740 0.026 0.000 0.218 44 N C -0.177 175.452 175.510 0.199 0.000 0.244 44 N CA 2.623 55.716 53.050 0.073 0.000 4.081 44 N CB -0.886 37.525 38.487 -0.126 0.000 0.872 44 N HN 0.293 8.689 8.380 0.026 0.000 0.235 45 S N 4.291 120.174 115.700 0.305 0.000 2.465 45 S HA 0.226 4.787 4.470 0.152 0.000 0.280 45 S C -2.274 172.377 174.600 0.087 0.000 1.232 45 S CA -1.549 56.754 58.200 0.173 0.000 1.066 45 S CB 0.851 64.116 63.200 0.109 0.000 0.929 45 S HN 0.127 8.625 8.310 0.422 0.065 0.494 46 P HA -0.008 4.589 4.420 0.049 -0.147 0.276 46 P C -1.146 176.143 177.300 -0.018 0.000 1.244 46 P CA -1.004 62.115 63.100 0.032 0.000 0.801 46 P CB 0.893 32.612 31.700 0.032 0.000 1.006 47 I N -0.258 120.289 120.570 -0.039 0.000 2.692 47 I HA -0.236 3.812 4.170 -0.204 0.000 0.284 47 I C 0.252 176.248 176.117 -0.201 0.000 1.159 47 I CA -0.198 60.988 61.300 -0.190 0.000 1.423 47 I CB 0.005 37.832 38.000 -0.290 0.000 1.380 47 I HN -0.361 8.013 8.210 0.016 -0.155 0.580 48 T N 3.653 118.046 114.554 -0.268 0.000 3.028 48 T HA 0.202 4.482 4.350 -0.118 0.000 0.250 48 T C -1.054 173.522 174.700 -0.207 0.000 0.979 48 T CA 0.386 62.381 62.100 -0.175 0.000 1.004 48 T CB 2.453 71.253 68.868 -0.114 0.000 1.120 48 T HN 0.749 8.790 8.240 -0.331 0.000 0.482 49 K N 1.049 121.249 120.400 -0.334 0.000 2.509 49 K HA 0.472 4.800 4.320 -0.132 -0.086 0.266 49 K C -2.728 173.605 176.600 -0.444 0.000 0.987 49 K CA -0.809 55.331 56.287 -0.246 0.000 0.868 49 K CB 3.725 36.168 32.500 -0.095 0.000 1.421 49 K HN -0.304 7.702 8.250 -0.407 0.000 0.444 50 F N 0.580 120.542 119.950 0.021 0.000 2.716 50 F HA 0.577 5.227 4.527 -0.122 -0.196 0.354 50 F C -0.424 175.274 175.800 -0.170 0.000 1.168 50 F CA -1.473 56.473 58.000 -0.091 0.000 1.045 50 F CB 2.214 41.212 39.000 -0.004 0.000 1.311 50 F HN 0.350 8.636 8.300 0.146 0.102 0.477 51 I N 3.215 123.778 120.570 -0.013 0.000 2.713 51 I HA 0.036 4.315 4.170 0.008 -0.104 0.300 51 I C -1.325 174.689 176.117 -0.171 0.000 1.009 51 I CA 0.034 61.298 61.300 -0.061 0.000 1.305 51 I CB 1.918 39.875 38.000 -0.072 0.000 1.430 51 I HN 0.028 8.224 8.210 -0.022 0.000 0.546 52 I N 1.967 122.463 120.570 -0.123 0.000 3.042 52 I HA 0.901 5.160 4.170 -0.166 -0.189 0.310 52 I C -1.307 174.813 176.117 0.004 0.000 1.117 52 I CA -1.582 59.658 61.300 -0.100 0.000 1.003 52 I CB 4.665 42.609 38.000 -0.093 0.000 1.228 52 I HN 0.197 8.380 8.210 -0.046 0.000 0.443 53 E N -0.641 119.629 120.200 0.118 0.000 2.407 53 E HA 0.655 5.255 4.350 0.269 -0.089 0.279 53 E C -1.969 174.932 176.600 0.502 0.000 1.012 53 E CA -1.580 54.966 56.400 0.243 0.000 0.800 53 E CB 5.262 35.021 29.700 0.097 0.000 1.276 53 E HN 0.658 9.099 8.360 0.134 0.000 0.452 54 Y N -2.159 118.330 120.300 0.315 0.000 2.597 54 Y HA 0.526 5.329 4.550 0.275 -0.088 0.340 54 Y C -2.930 172.919 175.900 -0.086 0.000 1.097 54 Y CA -1.977 56.197 58.100 0.123 0.000 1.037 54 Y CB 3.798 42.146 38.460 -0.187 0.000 1.305 54 Y HN -0.068 8.322 8.280 0.183 0.000 0.463 55 E N -1.370 118.531 120.200 -0.499 0.000 2.199 55 E HA 0.495 4.687 4.350 -0.655 -0.235 0.265 55 E C -0.940 175.558 176.600 -0.171 0.000 0.882 55 E CA -2.598 53.385 56.400 -0.695 0.000 0.759 55 E CB 2.971 31.796 29.700 -1.458 0.000 1.148 55 E HN -0.162 7.975 8.360 -0.371 0.000 0.412 56 D N 4.913 125.300 120.400 -0.021 0.000 2.398 56 D HA -0.002 5.026 4.640 0.435 -0.127 0.250 56 D C -0.014 176.338 176.300 0.087 0.000 1.287 56 D CA 0.433 54.562 54.000 0.215 0.000 0.992 56 D CB -1.427 39.519 40.800 0.243 0.000 1.071 56 D HN -0.001 8.309 8.370 -0.099 0.000 0.514 57 A N 4.602 127.444 122.820 0.037 0.000 2.014 57 A HA -0.104 4.281 4.320 -0.064 -0.103 0.218 57 A C -0.099 177.467 177.584 -0.029 0.000 1.163 57 A CA 1.941 53.957 52.037 -0.035 0.000 0.652 57 A CB 0.256 19.218 19.000 -0.062 0.000 0.808 57 A HN 0.034 8.144 8.150 0.074 0.085 0.449 58 M N -3.107 116.486 119.600 -0.012 0.000 2.619 58 M HA -0.227 4.169 4.480 -0.141 0.000 0.251 58 M C 0.104 176.207 176.300 -0.329 0.000 1.106 58 M CA 1.867 57.080 55.300 -0.145 0.000 1.086 58 M CB 0.261 32.767 32.600 -0.157 0.000 1.465 58 M HN -0.598 7.706 8.290 0.058 0.022 0.506 59 H N -2.694 116.377 119.070 0.003 0.000 2.074 59 H HA 0.208 4.766 4.556 0.003 0.000 0.198 59 H C -0.758 174.564 175.328 -0.008 0.000 0.938 59 H CA 0.414 56.466 56.048 0.006 0.000 1.125 59 H CB 2.627 32.404 29.762 0.026 0.000 1.195 59 H HN -0.686 7.504 8.280 0.162 0.186 0.430 60 K N 0.049 120.526 120.400 0.128 0.000 2.664 60 K HA 0.533 4.864 4.320 0.019 0.000 0.234 60 K C -2.759 173.814 176.600 -0.045 0.000 0.980 60 K CA -2.685 53.622 56.287 0.033 0.000 0.996 60 K CB 2.250 34.776 32.500 0.043 0.000 1.190 60 K HN 0.293 8.569 8.250 0.168 0.076 0.479 61 P HA 0.187 4.729 4.420 -0.200 -0.242 0.280 61 P C 0.031 177.231 177.300 -0.167 0.000 1.300 61 P CA -0.114 62.903 63.100 -0.138 0.000 0.785 61 P CB -0.276 31.372 31.700 -0.087 0.000 0.874 62 G N 2.434 111.036 108.800 -0.330 0.000 2.227 62 G HA2 -0.288 3.532 3.960 -0.232 0.000 0.168 62 G HA3 -0.288 3.612 3.960 -0.100 0.000 0.168 62 G C -1.494 173.212 174.900 -0.324 0.000 1.006 62 G CA -0.156 44.786 45.100 -0.263 0.000 0.684 62 G HN 0.137 8.224 8.290 -0.528 -0.113 0.489 63 L N 1.703 122.673 121.223 -0.422 0.000 2.287 63 L HA 0.272 4.444 4.340 -0.280 0.000 0.280 63 L C -1.727 174.761 176.870 -0.638 0.000 1.055 63 L CA -1.404 53.201 54.840 -0.391 0.000 0.863 63 L CB 0.111 42.064 42.059 -0.176 0.000 1.245 63 L HN -0.737 7.249 8.230 -0.406 0.000 0.432 64 W N 5.307 126.342 121.300 -0.442 0.000 2.315 64 W HA 0.316 4.887 4.660 -0.395 -0.148 0.316 64 W C 0.046 176.172 176.519 -0.655 0.000 1.211 64 W CA -1.076 56.008 57.345 -0.435 0.000 1.201 64 W CB 0.808 30.119 29.460 -0.248 0.000 1.184 64 W HN 0.038 8.194 8.180 -0.040 0.000 0.544 65 H N 0.678 119.634 119.070 -0.190 0.000 2.812 65 H HA 0.207 4.736 4.556 -0.045 0.000 0.355 65 H C -1.659 173.666 175.328 -0.005 0.000 1.207 65 H CA -1.628 54.334 56.048 -0.144 0.000 1.217 65 H CB 4.133 33.732 29.762 -0.270 0.000 1.874 65 H HN 0.494 8.602 8.280 -0.287 0.000 0.581 66 H N 0.910 120.074 119.070 0.157 0.000 2.878 66 H HA -0.008 4.617 4.556 0.114 0.000 0.290 66 H C -0.219 175.227 175.328 0.197 0.000 1.065 66 H CA 1.398 57.528 56.048 0.136 0.000 1.477 66 H CB 0.134 29.951 29.762 0.091 0.000 1.484 66 H HN 0.269 8.758 8.280 0.349 0.000 0.504 67 Q N 8.076 128.110 119.800 0.390 0.000 2.080 67 Q HA 0.106 4.667 4.340 0.367 0.000 0.195 67 Q C -0.907 175.252 176.000 0.265 0.000 0.989 67 Q CA 1.029 57.038 55.803 0.344 0.000 0.838 67 Q CB 2.024 30.960 28.738 0.330 0.000 0.915 67 Q HN 0.176 8.593 8.270 0.246 0.000 0.482 68 T N -4.148 110.546 114.554 0.233 0.000 2.775 68 T HA 0.151 4.619 4.350 0.197 0.000 0.320 68 T C -2.790 171.998 174.700 0.147 0.000 1.597 68 T CA -1.281 60.925 62.100 0.178 0.000 1.022 68 T CB 0.898 69.832 68.868 0.110 0.000 1.485 68 T HN -0.631 7.726 8.240 0.194 0.000 0.494 69 E N 1.814 122.100 120.200 0.143 0.000 2.423 69 E HA 1.000 5.579 4.350 0.089 -0.175 0.269 69 E C -1.660 175.031 176.600 0.152 0.000 0.948 69 E CA -2.094 54.383 56.400 0.129 0.000 0.802 69 E CB 3.042 32.823 29.700 0.135 0.000 1.339 69 E HN 0.027 8.466 8.360 0.131 0.000 0.445 70 V N -5.922 114.111 119.914 0.200 0.000 3.112 70 V HA 0.399 4.618 4.120 0.166 0.000 0.310 70 V C -0.655 175.569 176.094 0.217 0.000 1.364 70 V CA -2.956 59.484 62.300 0.233 0.000 1.058 70 V CB 2.704 34.734 31.823 0.345 0.000 1.079 70 V HN 0.045 8.260 8.190 0.208 0.100 0.463 71 S N -0.376 115.446 115.700 0.202 0.000 2.608 71 S HA -0.001 4.514 4.470 0.075 0.000 0.261 71 S C 0.559 175.282 174.600 0.205 0.000 1.314 71 S CA 0.815 59.099 58.200 0.140 0.000 0.992 71 S CB 1.050 64.312 63.200 0.103 0.000 0.935 71 S HN 0.285 8.711 8.310 0.194 0.000 0.564 72 G N -1.111 107.718 108.800 0.047 0.000 3.327 72 G HA2 0.138 3.936 3.960 -0.270 0.000 0.240 72 G HA3 0.138 4.077 3.960 -0.188 -0.093 0.240 72 G C -0.749 174.262 174.900 0.186 0.000 1.222 72 G CA 0.387 45.462 45.100 -0.042 0.000 0.871 72 G HN 0.163 8.446 8.290 0.008 0.012 0.525 73 T N -1.934 112.748 114.554 0.213 0.000 3.019 73 T HA 0.067 4.505 4.350 0.147 0.000 0.247 73 T C -0.037 174.746 174.700 0.139 0.000 0.992 73 T CA 0.880 63.072 62.100 0.153 0.000 1.036 73 T CB 0.629 69.546 68.868 0.083 0.000 1.063 73 T HN -0.044 8.222 8.240 0.212 0.101 0.476 74 Q N -0.219 119.675 119.800 0.157 0.000 2.318 74 Q HA -0.009 4.307 4.340 -0.040 0.000 0.222 74 Q C -1.148 174.790 176.000 -0.104 0.000 1.003 74 Q CA 0.606 56.424 55.803 0.024 0.000 0.936 74 Q CB 1.039 29.796 28.738 0.031 0.000 1.204 74 Q HN -0.620 7.777 8.270 0.213 0.000 0.524 75 T N -6.766 107.491 114.554 -0.495 0.000 3.328 75 T HA 0.159 3.501 4.350 -1.681 0.000 0.305 75 T C -1.669 172.002 174.700 -1.714 0.000 0.939 75 T CA -0.591 60.744 62.100 -1.275 0.000 0.950 75 T CB 0.906 69.247 68.868 -0.879 0.000 1.182 75 T HN 0.175 8.165 8.240 -0.417 0.000 0.545 76 T N -2.189 111.764 114.554 -1.001 0.000 2.937 76 T HA 0.690 4.783 4.350 -0.819 -0.235 0.297 76 T C -1.362 173.187 174.700 -0.252 0.000 0.991 76 T CA -2.042 59.668 62.100 -0.650 0.000 0.990 76 T CB 2.020 70.665 68.868 -0.372 0.000 0.991 76 T HN -0.686 7.193 8.240 -0.601 0.000 0.440 77 A N 5.017 127.831 122.820 -0.009 0.000 2.401 77 A HA 0.495 4.871 4.320 0.094 0.000 0.310 77 A C -2.201 175.424 177.584 0.069 0.000 1.075 77 A CA -1.741 50.394 52.037 0.164 0.000 0.746 77 A CB 3.325 22.578 19.000 0.422 0.000 1.277 77 A HN -0.226 7.946 8.150 0.037 0.000 0.425 78 Q N 1.763 121.579 119.800 0.027 0.000 2.288 78 Q HA 0.496 5.001 4.340 -0.045 -0.192 0.254 78 Q C -0.407 175.563 176.000 -0.050 0.000 0.932 78 Q CA 0.293 56.081 55.803 -0.024 0.000 0.902 78 Q CB 1.264 29.989 28.738 -0.022 0.000 1.203 78 Q HN 0.206 8.499 8.270 0.038 0.000 0.415 79 L N 4.555 125.705 121.223 -0.122 0.000 2.346 79 L HA 0.262 4.531 4.340 -0.118 0.000 0.276 79 L C -1.275 175.505 176.870 -0.150 0.000 1.006 79 L CA -1.166 53.569 54.840 -0.175 0.000 0.817 79 L CB 2.048 43.877 42.059 -0.384 0.000 1.272 79 L HN 1.146 9.166 8.230 -0.140 0.126 0.421 80 N N 2.570 121.194 118.700 -0.127 0.000 2.420 80 N HA 0.108 4.798 4.740 -0.084 0.000 0.249 80 N C -0.670 174.770 175.510 -0.118 0.000 1.033 80 N CA -0.131 52.857 53.050 -0.102 0.000 0.944 80 N CB 0.329 38.769 38.487 -0.077 0.000 1.113 80 N HN 0.205 8.511 8.380 -0.124 0.000 0.502 81 L N 3.769 124.949 121.223 -0.072 0.000 2.334 81 L HA 0.402 4.774 4.340 0.053 0.000 0.270 81 L C -0.621 176.267 176.870 0.030 0.000 1.018 81 L CA -0.915 53.937 54.840 0.020 0.000 0.811 81 L CB 2.060 44.126 42.059 0.011 0.000 1.271 81 L HN 0.170 8.353 8.230 -0.077 0.000 0.443 82 S N 0.351 116.108 115.700 0.095 0.000 2.671 82 S HA 0.570 5.055 4.470 0.025 0.000 0.299 82 S C -2.800 171.808 174.600 0.013 0.000 1.116 82 S CA -2.517 55.717 58.200 0.058 0.000 0.912 82 S CB 1.076 64.330 63.200 0.091 0.000 1.130 82 S HN -0.177 8.259 8.310 0.210 0.000 0.501 83 P HA 0.001 4.213 4.420 -0.347 0.000 0.279 83 P C -1.098 176.139 177.300 -0.106 0.000 1.239 83 P CA -0.166 62.766 63.100 -0.280 0.000 0.789 83 P CB 0.356 31.814 31.700 -0.403 0.000 0.933 84 Y N -3.149 117.154 120.300 0.005 0.000 3.178 84 Y HA -0.468 4.066 4.550 -0.027 0.000 0.200 84 Y C -1.460 174.438 175.900 -0.003 0.000 1.427 84 Y CA 1.317 59.412 58.100 -0.007 0.000 1.250 84 Y CB -2.727 35.740 38.460 0.011 0.000 1.421 84 Y HN 0.056 8.012 8.280 -0.539 0.000 0.506 85 V N -3.955 115.958 119.914 -0.002 0.000 2.711 85 V HA 0.261 4.416 4.120 0.058 0.000 0.304 85 V C -2.049 173.732 176.094 -0.521 0.000 1.097 85 V CA -1.506 60.744 62.300 -0.083 0.000 0.906 85 V CB 4.016 35.899 31.823 0.100 0.000 1.015 85 V HN -0.651 7.482 8.190 -0.095 0.000 0.427 86 N N 4.210 122.618 118.700 -0.486 0.000 2.269 86 N HA 0.459 4.743 4.740 -0.760 0.000 0.304 86 N C -1.336 173.869 175.510 -0.508 0.000 1.072 86 N CA -1.265 51.435 53.050 -0.583 0.000 0.802 86 N CB 3.274 41.626 38.487 -0.226 0.000 1.348 86 N HN 0.096 8.357 8.380 -0.199 0.000 0.484 87 Y N -0.864 119.392 120.300 -0.073 0.000 2.932 87 Y HA 0.484 5.013 4.550 -0.151 -0.070 0.384 87 Y C -2.812 172.885 175.900 -0.338 0.000 1.193 87 Y CA -1.697 56.299 58.100 -0.172 0.000 1.161 87 Y CB 0.522 38.931 38.460 -0.084 0.000 1.500 87 Y HN -0.373 7.657 8.280 -0.417 0.000 0.463 88 S N -1.078 114.557 115.700 -0.108 0.000 2.768 88 S HA 0.401 4.820 4.470 -0.084 0.000 0.300 88 S C -1.138 173.261 174.600 -0.335 0.000 1.122 88 S CA -2.456 55.671 58.200 -0.121 0.000 0.995 88 S CB 2.540 65.828 63.200 0.147 0.000 1.195 88 S HN -0.293 7.932 8.310 -0.143 0.000 0.547 89 F N -2.288 117.897 119.950 0.392 0.000 2.562 89 F HA 0.476 5.401 4.527 0.362 -0.181 0.319 89 F C -1.358 174.588 175.800 0.243 0.000 1.154 89 F CA -1.022 57.168 58.000 0.316 0.000 0.931 89 F CB 3.909 43.038 39.000 0.215 0.000 1.198 89 F HN -0.503 8.033 8.300 0.393 0.000 0.444 90 R N 2.044 122.745 120.500 0.334 0.000 2.494 90 R HA 0.788 5.160 4.340 0.053 0.000 0.305 90 R C -1.768 174.490 176.300 -0.070 0.000 0.959 90 R CA -2.141 53.977 56.100 0.031 0.000 0.864 90 R CB 2.866 32.984 30.300 -0.302 0.000 1.159 90 R HN 1.245 9.637 8.270 0.402 0.119 0.446 91 V N 4.968 124.786 119.914 -0.161 0.000 2.532 91 V HA 0.521 4.527 4.120 -0.390 -0.120 0.295 91 V C -0.999 174.934 176.094 -0.268 0.000 1.041 91 V CA -1.172 60.912 62.300 -0.360 0.000 0.926 91 V CB 2.034 33.470 31.823 -0.645 0.000 0.992 91 V HN 0.355 8.477 8.190 -0.115 0.000 0.457 92 M N 4.411 123.867 119.600 -0.241 0.000 2.591 92 M HA 0.360 4.782 4.480 -0.096 0.000 0.306 92 M C -2.310 174.016 176.300 0.042 0.000 1.190 92 M CA -1.038 54.197 55.300 -0.109 0.000 0.889 92 M CB 5.283 37.804 32.600 -0.132 0.000 1.728 92 M HN 1.315 9.320 8.290 -0.298 0.106 0.458 93 A N 0.404 123.256 122.820 0.054 0.000 2.331 93 A HA 0.749 5.180 4.320 -0.050 -0.141 0.320 93 A C -2.387 175.136 177.584 -0.102 0.000 1.138 93 A CA -1.886 50.160 52.037 0.015 0.000 0.790 93 A CB 2.820 21.919 19.000 0.166 0.000 1.206 93 A HN 0.172 8.329 8.150 0.012 0.000 0.470 94 V N 2.832 122.621 119.914 -0.208 0.000 2.588 94 V HA 0.954 5.238 4.120 -0.099 -0.223 0.304 94 V C -1.016 174.977 176.094 -0.168 0.000 1.042 94 V CA -2.701 59.511 62.300 -0.146 0.000 0.877 94 V CB 2.420 34.176 31.823 -0.110 0.000 0.996 94 V HN 0.451 8.421 8.190 -0.367 0.000 0.425 95 N N 5.726 124.360 118.700 -0.110 0.000 3.283 95 N HA 0.802 5.471 4.740 -0.118 0.000 0.338 95 N C 0.041 175.502 175.510 -0.082 0.000 1.517 95 N CA -2.117 50.875 53.050 -0.097 0.000 0.733 95 N CB 1.391 39.838 38.487 -0.066 0.000 1.797 95 N HN 0.164 8.493 8.380 -0.084 0.000 0.637 96 S N -0.415 115.236 115.700 -0.082 0.000 2.387 96 S HA -0.232 4.189 4.470 -0.083 0.000 0.230 96 S C 1.418 175.950 174.600 -0.113 0.000 1.035 96 S CA 2.380 60.521 58.200 -0.098 0.000 1.014 96 S CB -0.044 63.085 63.200 -0.117 0.000 0.836 96 S HN -0.101 8.165 8.310 -0.073 0.000 0.466 97 I N -0.967 119.534 120.570 -0.117 0.000 2.054 97 I HA -0.232 3.850 4.170 -0.146 0.000 0.231 97 I C 0.795 176.870 176.117 -0.069 0.000 1.052 97 I CA 1.332 62.568 61.300 -0.107 0.000 1.320 97 I CB 0.129 38.087 38.000 -0.069 0.000 1.063 97 I HN -0.349 7.955 8.210 -0.101 -0.155 0.393 98 G N -4.741 104.027 108.800 -0.052 0.000 2.494 98 G HA2 0.056 3.986 3.960 -0.049 0.000 0.308 98 G HA3 0.056 3.993 3.960 -0.039 0.000 0.308 98 G C -3.051 171.821 174.900 -0.047 0.000 1.263 98 G CA -0.060 45.012 45.100 -0.046 0.000 0.840 98 G HN -0.406 8.074 8.290 -0.046 -0.218 0.479 99 K N 0.470 120.843 120.400 -0.045 0.000 2.211 99 K HA 0.558 5.026 4.320 -0.059 -0.183 0.275 99 K C -0.153 176.420 176.600 -0.045 0.000 1.024 99 K CA -1.026 55.230 56.287 -0.052 0.000 0.887 99 K CB 1.990 34.456 32.500 -0.057 0.000 1.084 99 K HN 0.103 8.329 8.250 -0.041 0.000 0.463 100 S N 6.577 122.254 115.700 -0.039 0.000 2.661 100 S HA 0.083 4.539 4.470 -0.023 0.000 0.265 100 S C -0.158 174.410 174.600 -0.054 0.000 1.225 100 S CA -0.208 57.975 58.200 -0.028 0.000 0.986 100 S CB 1.473 64.673 63.200 -0.000 0.000 1.008 100 S HN 0.612 8.899 8.310 -0.038 0.000 0.565 101 L N -0.232 120.959 121.223 -0.052 0.000 2.472 101 L HA 0.150 4.426 4.340 -0.107 0.000 0.260 101 L C -1.031 175.771 176.870 -0.115 0.000 1.209 101 L CA -0.981 53.806 54.840 -0.088 0.000 0.817 101 L CB -0.330 41.686 42.059 -0.073 0.000 1.106 101 L HN 0.133 8.344 8.230 -0.032 0.000 0.479 102 P HA 0.139 4.576 4.420 -0.206 -0.141 0.279 102 P C -0.789 176.400 177.300 -0.184 0.000 1.239 102 P CA -1.125 61.830 63.100 -0.241 0.000 0.789 102 P CB 0.542 31.987 31.700 -0.426 0.000 0.933 103 S N 1.995 117.611 115.700 -0.142 0.000 2.550 103 S HA -0.338 4.118 4.470 -0.022 0.000 0.285 103 S C 1.362 175.928 174.600 -0.056 0.000 1.326 103 S CA 1.067 59.231 58.200 -0.060 0.000 1.037 103 S CB 0.858 64.040 63.200 -0.030 0.000 0.838 103 S HN 0.141 8.246 8.310 -0.158 0.110 0.519 104 E N 3.442 123.648 120.200 0.011 0.000 2.054 104 E HA -0.403 3.949 4.350 0.004 0.000 0.225 104 E C -0.278 176.346 176.600 0.041 0.000 1.048 104 E CA 2.388 58.805 56.400 0.028 0.000 0.899 104 E CB 0.289 30.031 29.700 0.070 0.000 0.801 104 E HN 0.390 8.778 8.360 0.047 0.000 0.495 105 A N -2.517 120.364 122.820 0.101 0.000 1.346 105 A HA 0.000 4.442 4.320 0.203 0.000 0.225 105 A C -1.426 176.274 177.584 0.194 0.000 0.958 105 A CA -0.331 51.813 52.037 0.179 0.000 0.740 105 A CB 0.809 19.940 19.000 0.218 0.000 0.733 105 A HN -0.397 7.818 8.150 0.109 0.000 0.326 106 S N 4.589 120.430 115.700 0.236 0.000 2.598 106 S HA -0.034 4.551 4.470 0.191 0.000 0.256 106 S C 0.460 175.196 174.600 0.227 0.000 1.350 106 S CA -0.060 58.284 58.200 0.240 0.000 0.984 106 S CB 1.214 64.605 63.200 0.319 0.000 0.930 106 S HN -0.140 8.330 8.310 0.267 0.000 0.577 107 E N -1.150 119.170 120.200 0.200 0.000 2.447 107 E HA -0.202 4.223 4.350 0.125 0.000 0.259 107 E C -0.106 176.609 176.600 0.192 0.000 1.196 107 E CA 0.388 56.880 56.400 0.155 0.000 0.995 107 E CB 0.350 30.110 29.700 0.100 0.000 0.974 107 E HN 0.231 8.704 8.360 0.190 0.000 0.465 108 Q N 0.202 120.079 119.800 0.129 0.000 2.423 108 Q HA -0.029 4.395 4.340 0.140 0.000 0.235 108 Q C -1.177 174.915 176.000 0.153 0.000 1.100 108 Q CA -0.782 55.092 55.803 0.120 0.000 0.908 108 Q CB -0.077 28.693 28.738 0.054 0.000 1.312 108 Q HN 0.282 8.605 8.270 0.088 0.000 0.497 109 Y N 5.951 126.330 120.300 0.131 0.000 2.480 109 Y HA -0.114 4.508 4.550 0.119 0.000 0.341 109 Y C -1.848 174.050 175.900 -0.004 0.000 1.031 109 Y CA -0.357 57.838 58.100 0.157 0.000 1.295 109 Y CB 0.405 39.128 38.460 0.439 0.000 1.162 109 Y HN -0.172 8.367 8.280 0.431 0.000 0.523 110 L N 9.797 131.203 121.223 0.305 0.000 2.325 110 L HA 0.414 4.710 4.340 -0.073 0.000 0.281 110 L C -0.031 176.929 176.870 0.149 0.000 1.004 110 L CA -1.724 53.168 54.840 0.086 0.000 0.823 110 L CB 2.540 44.595 42.059 -0.007 0.000 1.236 110 L HN 0.153 8.504 8.230 0.202 0.000 0.415 111 T N 6.015 120.591 114.554 0.038 0.000 2.640 111 T HA -0.079 4.356 4.350 0.140 0.000 0.316 111 T C -0.238 174.426 174.700 -0.060 0.000 1.036 111 T CA -0.527 61.582 62.100 0.015 0.000 1.009 111 T CB 0.691 69.514 68.868 -0.076 0.000 1.017 111 T HN -0.231 7.953 8.240 -0.093 0.000 0.530 112 K N -0.448 119.888 120.400 -0.106 0.000 2.270 112 K HA -0.025 4.246 4.320 -0.082 0.000 0.276 112 K C -0.822 175.576 176.600 -0.336 0.000 1.023 112 K CA -0.092 56.107 56.287 -0.146 0.000 0.955 112 K CB 0.022 32.460 32.500 -0.102 0.000 0.975 112 K HN 0.097 8.293 8.250 -0.090 0.000 0.471 113 A N 2.763 125.460 122.820 -0.205 0.000 2.566 113 A HA 0.367 4.277 4.320 -0.683 0.000 0.291 113 A C -0.139 177.515 177.584 0.116 0.000 1.278 113 A CA -0.223 51.728 52.037 -0.144 0.000 0.711 113 A CB 1.808 20.861 19.000 0.087 0.000 1.332 113 A HN 0.192 8.288 8.150 -0.090 0.000 0.478 114 S N 0.554 116.437 115.700 0.305 0.000 2.994 114 S HA -0.007 4.551 4.470 0.146 0.000 0.247 114 S C -1.132 173.524 174.600 0.092 0.000 1.323 114 S CA 0.876 59.182 58.200 0.177 0.000 1.246 114 S CB -1.494 61.801 63.200 0.157 0.000 0.994 114 S HN 0.263 8.864 8.310 0.485 0.000 0.484 115 E N 0.428 120.667 120.200 0.066 0.000 2.745 115 E HA 0.145 4.514 4.350 0.031 0.000 0.306 115 E C -2.616 173.996 176.600 0.021 0.000 1.090 115 E CA -1.590 54.833 56.400 0.038 0.000 0.893 115 E CB 0.960 30.682 29.700 0.036 0.000 1.205 115 E HN -0.602 7.695 8.360 0.060 0.099 0.438 116 P HA 0.149 4.570 4.420 0.001 0.000 0.318 116 P C -1.105 176.195 177.300 0.001 0.000 1.309 116 P CA -0.052 63.050 63.100 0.004 0.000 0.736 116 P CB 0.672 32.373 31.700 0.003 0.000 1.440 117 D N -3.221 117.177 120.400 -0.004 0.000 10.441 117 D HA -0.219 4.416 4.640 -0.008 0.000 0.313 117 D C -0.198 176.096 176.300 -0.009 0.000 2.994 117 D CA 0.464 54.461 54.000 -0.006 0.000 2.691 117 D CB 0.830 41.627 40.800 -0.004 0.000 1.149 117 D HN -0.164 8.203 8.370 -0.005 0.000 0.886 118 K N 2.116 122.508 120.400 -0.014 0.000 1.980 118 K HA -0.376 3.932 4.320 -0.020 0.000 0.231 118 K C 0.565 177.157 176.600 -0.014 0.000 1.018 118 K CA 1.848 58.124 56.287 -0.017 0.000 1.063 118 K CB 0.185 32.672 32.500 -0.021 0.000 0.731 118 K HN 0.081 8.322 8.250 -0.015 0.000 0.456 119 N N -3.048 115.644 118.700 -0.013 0.000 2.499 119 N HA 0.073 4.800 4.740 -0.021 0.000 0.281 119 N C -1.365 174.137 175.510 -0.013 0.000 1.098 119 N CA -1.621 51.420 53.050 -0.016 0.000 0.979 119 N CB 1.010 39.489 38.487 -0.014 0.000 1.121 119 N HN 0.090 8.463 8.380 -0.011 0.000 0.466 120 P HA 0.040 4.456 4.420 -0.007 0.000 0.218 120 P C -0.617 176.675 177.300 -0.013 0.000 1.152 120 P CA 0.921 64.014 63.100 -0.011 0.000 0.826 120 P CB 0.854 32.548 31.700 -0.010 0.000 0.790 121 T N 0.342 114.885 114.554 -0.018 0.000 2.947 121 T HA 0.105 4.447 4.350 -0.014 0.000 0.337 121 T C -0.344 174.348 174.700 -0.014 0.000 1.139 121 T CA -1.329 60.761 62.100 -0.017 0.000 0.992 121 T CB 0.439 69.292 68.868 -0.024 0.000 1.043 121 T HN -0.628 7.726 8.240 -0.023 -0.128 0.498 122 S N 5.444 121.138 115.700 -0.009 0.000 2.632 122 S HA 0.033 4.500 4.470 -0.006 0.000 0.271 122 S C -0.286 174.312 174.600 -0.004 0.000 1.260 122 S CA -0.092 58.104 58.200 -0.006 0.000 1.010 122 S CB 0.688 63.885 63.200 -0.004 0.000 0.965 122 S HN 0.118 8.422 8.310 -0.008 0.000 0.534 123 G N 0.214 109.013 108.800 -0.001 0.000 2.632 123 G HA2 0.065 4.025 3.960 -0.000 0.000 0.292 123 G HA3 0.065 4.024 3.960 -0.001 0.000 0.292 123 G C -2.815 172.087 174.900 0.004 0.000 1.465 123 G CA -0.475 44.626 45.100 0.000 0.000 0.824 123 G HN 0.114 8.405 8.290 0.001 0.000 0.509 124 P HA 0.133 4.558 4.420 0.008 0.000 0.244 124 P C -1.484 175.823 177.300 0.010 0.000 1.769 124 P CA -0.480 62.624 63.100 0.007 0.000 1.102 124 P CB -0.815 30.889 31.700 0.006 0.000 1.937 125 S N 3.223 118.931 115.700 0.013 0.000 2.513 125 S HA 0.012 4.492 4.470 0.016 0.000 0.276 125 S C -0.018 174.595 174.600 0.022 0.000 1.254 125 S CA 0.291 58.502 58.200 0.018 0.000 1.053 125 S CB 0.551 63.763 63.200 0.020 0.000 0.958 125 S HN -0.241 8.051 8.310 0.013 0.026 0.491 126 S N 4.620 120.333 115.700 0.023 0.000 3.551 126 S HA -0.149 4.335 4.470 0.024 0.000 0.547 126 S C -0.801 173.810 174.600 0.020 0.000 0.699 126 S CA 0.787 59.002 58.200 0.024 0.000 1.399 126 S CB 0.132 63.351 63.200 0.031 0.000 0.922 126 S HN 0.383 8.706 8.310 0.022 0.000 0.818 127 G N 0.000 108.810 108.800 0.016 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 127 G CA 0.000 45.108 45.100 0.013 0.000 0.502 127 G HN 0.000 8.300 8.290 0.016 0.000 0.925