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 1wln_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPEK LPYLVELSPD GSDSRDKPKL YRLQLSVTEV GTEKFDDNSI DATA SEQUENCE QLFGPGIQPH HCDLTNMDGV VTVTPRSMDA ETYVDGQRIS ETTMLQSGMR DATA SEQUENCE LQFGTSHVFK FVDPSGPSSG 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 1.122 116.825 115.700 0.005 0.000 2.446 2 S HA 0.213 4.687 4.470 0.006 0.000 0.230 2 S C -0.777 173.827 174.600 0.006 0.000 1.051 2 S CA 0.628 58.832 58.200 0.006 0.000 1.113 2 S CB 1.039 64.241 63.200 0.005 0.000 1.184 2 S HN -0.058 8.255 8.310 0.005 0.000 0.435 3 S N 3.349 119.054 115.700 0.008 0.000 3.608 3 S HA 0.198 4.672 4.470 0.008 0.000 0.234 3 S C -0.296 174.310 174.600 0.010 0.000 1.077 3 S CA 0.682 58.887 58.200 0.008 0.000 0.827 3 S CB 0.673 63.878 63.200 0.009 0.000 0.964 3 S HN 0.383 8.698 8.310 0.008 0.000 0.547 4 G N 0.956 109.763 108.800 0.012 0.000 2.381 4 G HA2 -0.176 3.793 3.960 0.015 0.000 0.672 4 G HA3 -0.176 3.792 3.960 0.014 0.000 0.672 4 G C -2.010 172.899 174.900 0.016 0.000 1.324 4 G CA -0.585 44.523 45.100 0.014 0.000 0.975 4 G HN -0.150 8.146 8.290 0.011 0.000 0.593 5 S N -1.081 114.631 115.700 0.019 0.000 2.607 5 S HA 0.280 4.761 4.470 0.019 0.000 0.303 5 S C -1.200 173.413 174.600 0.021 0.000 1.086 5 S CA -0.472 57.741 58.200 0.021 0.000 0.995 5 S CB 1.141 64.357 63.200 0.026 0.000 1.084 5 S HN 0.012 8.334 8.310 0.020 0.000 0.507 6 S N 5.641 121.353 115.700 0.021 0.000 2.673 6 S HA 0.202 4.684 4.470 0.021 0.000 0.256 6 S C -1.196 173.416 174.600 0.020 0.000 1.141 6 S CA 0.579 58.791 58.200 0.019 0.000 1.109 6 S CB 0.680 63.889 63.200 0.016 0.000 1.101 6 S HN 0.199 8.521 8.310 0.021 0.000 0.471 7 G N 3.826 112.639 108.800 0.023 0.000 3.627 7 G HA2 0.307 4.279 3.960 0.019 0.000 0.295 7 G HA3 0.307 4.283 3.960 0.025 0.000 0.295 7 G C -1.368 173.547 174.900 0.025 0.000 2.784 7 G CA -0.720 44.394 45.100 0.023 0.000 0.644 7 G HN 0.064 8.368 8.290 0.025 0.000 0.341 8 P HA -0.030 4.405 4.420 0.026 0.000 0.231 8 P C -0.060 177.250 177.300 0.016 0.000 1.168 8 P CA 0.722 63.834 63.100 0.020 0.000 0.779 8 P CB 0.439 32.149 31.700 0.016 0.000 0.844 9 E N -2.961 117.247 120.200 0.013 0.000 2.489 9 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 9 E C -0.423 176.184 176.600 0.013 0.000 1.057 9 E CA 0.214 56.618 56.400 0.006 0.000 0.866 9 E CB -1.027 28.675 29.700 0.003 0.000 0.916 9 E HN 0.279 8.609 8.360 0.014 0.039 0.500 10 K N -2.033 118.383 120.400 0.027 0.000 3.207 10 K HA 0.211 4.559 4.320 0.047 0.000 0.166 10 K C -1.435 175.198 176.600 0.054 0.000 1.079 10 K CA -0.853 55.460 56.287 0.042 0.000 0.818 10 K CB -0.458 32.065 32.500 0.038 0.000 0.967 10 K HN -0.495 7.586 8.250 0.028 0.186 0.594 11 L N 0.456 121.717 121.223 0.063 0.000 2.352 11 L HA 0.362 4.735 4.340 0.055 0.000 0.269 11 L C -1.793 175.124 176.870 0.080 0.000 1.034 11 L CA -3.087 51.791 54.840 0.065 0.000 0.806 11 L CB -0.069 42.026 42.059 0.059 0.000 1.244 11 L HN -0.259 8.006 8.230 0.058 0.000 0.447 12 P HA 0.464 4.831 4.420 -0.428 -0.205 0.276 12 P C -1.442 175.739 177.300 -0.198 0.000 1.230 12 P CA -1.122 61.786 63.100 -0.321 0.000 0.776 12 P CB 0.401 31.842 31.700 -0.431 0.000 0.888 13 Y N -2.140 117.938 120.300 -0.370 0.000 2.605 13 Y HA 0.816 5.539 4.550 -0.045 -0.200 0.343 13 Y C -2.283 173.568 175.900 -0.083 0.000 1.036 13 Y CA -3.227 54.792 58.100 -0.135 0.000 1.065 13 Y CB 3.462 41.885 38.460 -0.062 0.000 1.288 13 Y HN 0.030 7.649 8.280 -1.102 0.000 0.481 14 L N -0.632 120.768 121.223 0.294 0.000 2.318 14 L HA 0.391 5.055 4.340 0.225 -0.189 0.277 14 L C -0.647 176.573 176.870 0.584 0.000 1.008 14 L CA -0.971 54.114 54.840 0.408 0.000 0.846 14 L CB 1.161 43.498 42.059 0.465 0.000 1.220 14 L HN -0.034 8.450 8.230 0.424 0.000 0.423 15 V N 5.309 125.455 119.914 0.386 0.000 2.339 15 V HA 0.251 4.733 4.120 0.259 -0.207 0.261 15 V C -0.554 175.541 176.094 0.001 0.000 1.058 15 V CA -2.021 60.425 62.300 0.245 0.000 0.897 15 V CB 1.375 33.342 31.823 0.240 0.000 1.052 15 V HN 0.968 9.217 8.190 0.257 0.095 0.480 16 E N 10.059 130.046 120.200 -0.354 0.000 2.608 16 E HA -0.249 3.125 4.350 -1.828 -0.121 0.259 16 E C -1.419 174.952 176.600 -0.381 0.000 0.951 16 E CA 1.601 57.385 56.400 -1.027 0.000 0.945 16 E CB 0.454 29.503 29.700 -1.085 0.000 0.916 16 E HN -0.303 7.959 8.360 -0.163 0.000 0.477 17 L N 5.083 126.135 121.223 -0.285 0.000 2.303 17 L HA 0.320 4.605 4.340 -0.091 0.000 0.266 17 L C -0.414 176.406 176.870 -0.083 0.000 1.011 17 L CA -1.685 53.090 54.840 -0.108 0.000 0.818 17 L CB 3.536 45.578 42.059 -0.029 0.000 1.326 17 L HN 0.682 8.567 8.230 -0.329 0.148 0.435 18 S N -0.080 115.592 115.700 -0.048 0.000 2.589 18 S HA -0.141 4.302 4.470 -0.045 0.000 0.256 18 S C -0.829 173.757 174.600 -0.024 0.000 1.383 18 S CA 0.977 59.156 58.200 -0.036 0.000 0.983 18 S CB 0.364 63.550 63.200 -0.023 0.000 0.908 18 S HN -0.004 8.284 8.310 -0.037 0.000 0.572 19 P HA 0.089 4.505 4.420 -0.007 0.000 0.241 19 P C -1.368 175.925 177.300 -0.011 0.000 1.191 19 P CA 1.020 64.110 63.100 -0.016 0.000 0.771 19 P CB 0.198 31.884 31.700 -0.023 0.000 0.929 20 D N -3.416 116.977 120.400 -0.012 0.000 2.449 20 D HA 0.080 4.709 4.640 -0.017 0.000 0.210 20 D C 0.199 176.493 176.300 -0.009 0.000 1.094 20 D CA 0.121 54.113 54.000 -0.013 0.000 0.846 20 D CB 0.449 41.241 40.800 -0.013 0.000 1.003 20 D HN -0.356 7.941 8.370 -0.014 0.065 0.504 21 G N -0.568 108.229 108.800 -0.004 0.000 2.270 21 G HA2 -0.302 3.664 3.960 0.010 0.000 0.224 21 G HA3 -0.302 3.662 3.960 0.005 0.000 0.224 21 G C -1.335 173.566 174.900 0.002 0.000 1.079 21 G CA -0.037 45.065 45.100 0.004 0.000 0.807 21 G HN -0.557 7.589 8.290 -0.006 0.140 0.492 22 S N -2.257 113.441 115.700 -0.004 0.000 2.638 22 S HA 0.340 4.811 4.470 0.001 0.000 0.302 22 S C -1.794 172.802 174.600 -0.007 0.000 1.096 22 S CA -3.008 55.189 58.200 -0.004 0.000 0.953 22 S CB 2.008 65.205 63.200 -0.005 0.000 1.107 22 S HN -0.594 7.710 8.310 -0.009 0.000 0.503 23 D N 1.560 121.959 120.400 -0.002 0.000 2.365 23 D HA 0.161 4.796 4.640 -0.008 0.000 0.237 23 D C 0.389 176.684 176.300 -0.007 0.000 1.190 23 D CA -0.863 53.134 54.000 -0.004 0.000 0.867 23 D CB -0.639 40.164 40.800 0.005 0.000 1.050 23 D HN 0.070 8.440 8.370 0.001 0.000 0.491 24 S N 3.639 119.331 115.700 -0.013 0.000 2.611 24 S HA -0.158 4.306 4.470 -0.011 0.000 0.252 24 S C 1.020 175.615 174.600 -0.009 0.000 1.369 24 S CA 0.563 58.756 58.200 -0.013 0.000 0.975 24 S CB 1.095 64.285 63.200 -0.017 0.000 0.937 24 S HN 0.096 8.395 8.310 -0.020 0.000 0.584 25 R N -0.426 120.069 120.500 -0.008 0.000 2.391 25 R HA 0.135 4.471 4.340 -0.005 0.000 0.249 25 R C -1.332 174.964 176.300 -0.007 0.000 0.957 25 R CA 0.622 56.718 56.100 -0.006 0.000 1.093 25 R CB -0.154 30.143 30.300 -0.005 0.000 1.156 25 R HN 0.241 8.506 8.270 -0.008 0.000 0.526 26 D N -0.366 120.029 120.400 -0.009 0.000 2.687 26 D HA 0.225 4.859 4.640 -0.009 0.000 0.264 26 D C -1.560 174.732 176.300 -0.013 0.000 1.091 26 D CA -1.642 52.352 54.000 -0.010 0.000 1.123 26 D CB 2.235 43.030 40.800 -0.009 0.000 1.407 26 D HN -0.408 7.868 8.370 -0.011 0.087 0.591 27 K N 0.874 121.265 120.400 -0.015 0.000 2.264 27 K HA 0.314 4.623 4.320 -0.019 0.000 0.277 27 K C -1.645 174.941 176.600 -0.023 0.000 1.067 27 K CA -1.564 54.711 56.287 -0.020 0.000 0.900 27 K CB -0.274 32.211 32.500 -0.025 0.000 1.124 27 K HN 0.083 8.325 8.250 -0.014 0.000 0.469 28 P HA 0.084 4.485 4.420 -0.032 0.000 0.276 28 P C -0.594 176.686 177.300 -0.033 0.000 1.252 28 P CA -0.929 62.150 63.100 -0.036 0.000 0.802 28 P CB 0.794 32.460 31.700 -0.055 0.000 1.035 29 K N -0.481 119.905 120.400 -0.024 0.000 2.319 29 K HA -0.064 4.206 4.320 -0.082 0.000 0.265 29 K C -1.949 174.639 176.600 -0.021 0.000 1.000 29 K CA 0.344 56.607 56.287 -0.039 0.000 0.943 29 K CB 0.767 33.293 32.500 0.042 0.000 0.950 29 K HN 0.073 8.311 8.250 -0.020 0.000 0.485 30 L N 0.234 121.358 121.223 -0.164 0.000 2.408 30 L HA 0.266 4.885 4.340 0.179 -0.171 0.268 30 L C -1.000 175.725 176.870 -0.243 0.000 0.986 30 L CA -0.562 54.247 54.840 -0.052 0.000 0.820 30 L CB 3.254 45.261 42.059 -0.085 0.000 1.303 30 L HN 0.013 8.066 8.230 -0.296 0.000 0.411 31 Y N 2.928 123.341 120.300 0.188 0.000 2.488 31 Y HA 0.157 4.758 4.550 0.084 0.000 0.330 31 Y C -1.250 174.725 175.900 0.126 0.000 1.013 31 Y CA -1.282 56.893 58.100 0.126 0.000 1.304 31 Y CB 1.752 40.278 38.460 0.110 0.000 1.098 31 Y HN -0.118 8.425 8.280 0.440 0.000 0.498 32 R N 4.207 124.817 120.500 0.184 0.000 2.343 32 R HA -0.101 4.461 4.340 0.215 -0.093 0.326 32 R C -0.384 175.995 176.300 0.131 0.000 1.055 32 R CA 0.027 56.217 56.100 0.150 0.000 0.961 32 R CB -0.660 29.680 30.300 0.066 0.000 0.978 32 R HN 0.509 8.838 8.270 0.099 0.000 0.443 33 L N 6.551 127.846 121.223 0.121 0.000 2.505 33 L HA -0.086 4.308 4.340 0.091 0.000 0.279 33 L C -0.371 176.544 176.870 0.077 0.000 1.211 33 L CA 0.001 54.898 54.840 0.095 0.000 1.059 33 L CB -1.867 40.257 42.059 0.109 0.000 1.340 33 L HN 0.831 9.010 8.230 0.117 0.121 0.447 34 Q N 1.161 121.000 119.800 0.065 0.000 2.417 34 Q HA -0.093 4.278 4.340 0.052 0.000 0.241 34 Q C 0.221 176.249 176.000 0.047 0.000 1.008 34 Q CA -0.439 55.395 55.803 0.052 0.000 0.901 34 Q CB 0.736 29.500 28.738 0.043 0.000 1.259 34 Q HN -0.475 7.836 8.270 0.068 0.000 0.489 35 L N 0.504 121.751 121.223 0.041 0.000 2.535 35 L HA -0.417 3.948 4.340 0.041 0.000 0.301 35 L C 0.138 177.027 176.870 0.032 0.000 1.275 35 L CA 1.552 56.414 54.840 0.037 0.000 0.843 35 L CB 0.110 42.188 42.059 0.031 0.000 1.094 35 L HN 0.057 8.311 8.230 0.039 0.000 0.532 36 S N -2.950 112.768 115.700 0.029 0.000 3.646 36 S HA -0.249 4.234 4.470 0.022 0.000 0.756 36 S C -1.149 173.464 174.600 0.021 0.000 1.075 36 S CA 0.066 58.281 58.200 0.024 0.000 1.133 36 S CB 0.390 63.604 63.200 0.024 0.000 0.627 36 S HN 0.301 8.629 8.310 0.029 0.000 0.435 37 V N 3.017 122.940 119.914 0.015 0.000 2.637 37 V HA -0.125 4.163 4.120 0.005 -0.165 0.296 37 V C -0.015 176.075 176.094 -0.007 0.000 1.046 37 V CA 0.329 62.631 62.300 0.004 0.000 1.066 37 V CB 0.597 32.421 31.823 0.002 0.000 0.968 37 V HN 0.183 8.384 8.190 0.017 0.000 0.483 38 T N 11.268 125.807 114.554 -0.025 0.000 2.912 38 T HA 0.227 4.549 4.350 -0.046 0.000 0.326 38 T C -1.449 173.178 174.700 -0.121 0.000 1.080 38 T CA -0.818 61.249 62.100 -0.054 0.000 1.000 38 T CB 1.298 70.147 68.868 -0.031 0.000 1.008 38 T HN 0.838 8.994 8.240 -0.022 0.072 0.473 39 E N 8.679 128.767 120.200 -0.186 0.000 2.360 39 E HA 0.001 4.477 4.350 -0.245 -0.273 0.269 39 E C -0.833 175.559 176.600 -0.347 0.000 1.022 39 E CA 1.496 57.686 56.400 -0.350 0.000 0.887 39 E CB 0.725 29.919 29.700 -0.844 0.000 0.990 39 E HN 0.605 8.873 8.360 -0.153 0.000 0.426 40 V N 0.760 120.473 119.914 -0.334 0.000 3.096 40 V HA 0.490 4.514 4.120 -0.444 -0.170 0.319 40 V C 0.595 176.497 176.094 -0.319 0.000 1.103 40 V CA -2.353 59.703 62.300 -0.407 0.000 1.016 40 V CB 2.420 33.917 31.823 -0.544 0.000 1.090 40 V HN 0.839 8.776 8.190 -0.251 0.103 0.449 41 G N 0.310 108.869 108.800 -0.401 0.000 2.265 41 G HA2 -0.200 3.641 3.960 -0.236 0.000 0.246 41 G HA3 -0.200 3.899 3.960 -0.090 -0.194 0.246 41 G C -0.822 173.888 174.900 -0.318 0.000 1.299 41 G CA 0.539 45.490 45.100 -0.248 0.000 1.117 41 G HN -0.559 7.378 8.290 -0.588 0.000 0.485 42 T N 0.376 114.833 114.554 -0.162 0.000 3.014 42 T HA 0.221 4.426 4.350 -0.422 -0.109 0.250 42 T C 0.325 175.006 174.700 -0.031 0.000 1.060 42 T CA -0.481 61.519 62.100 -0.167 0.000 1.040 42 T CB 1.355 70.208 68.868 -0.026 0.000 0.971 42 T HN -0.295 7.918 8.240 -0.046 0.000 0.497 43 E N 1.987 122.213 120.200 0.044 0.000 2.374 43 E HA -0.014 4.343 4.350 0.010 0.000 0.260 43 E C -1.460 175.202 176.600 0.103 0.000 1.101 43 E CA -0.207 56.231 56.400 0.062 0.000 0.907 43 E CB 1.270 31.012 29.700 0.070 0.000 1.014 43 E HN -0.817 7.591 8.360 0.080 0.000 0.427 44 K N 2.065 122.462 120.400 -0.006 0.000 2.414 44 K HA 0.187 4.570 4.320 0.105 0.000 0.251 44 K C -0.763 175.815 176.600 -0.036 0.000 1.037 44 K CA -0.832 55.475 56.287 0.034 0.000 0.980 44 K CB -0.364 32.144 32.500 0.014 0.000 1.280 44 K HN 0.265 8.453 8.250 -0.104 0.000 0.451 45 F N 4.278 124.154 119.950 -0.124 0.000 2.164 45 F HA -0.034 4.424 4.527 -0.115 0.000 0.287 45 F C 0.991 176.748 175.800 -0.072 0.000 1.086 45 F CA 1.466 59.392 58.000 -0.123 0.000 1.249 45 F CB 0.289 39.176 39.000 -0.189 0.000 1.059 45 F HN 0.085 8.685 8.300 0.500 0.000 0.490 46 D N -2.710 117.784 120.400 0.156 0.000 2.326 46 D HA 0.102 4.783 4.640 0.068 0.000 0.251 46 D C -0.145 176.186 176.300 0.053 0.000 1.023 46 D CA -0.780 53.267 54.000 0.077 0.000 0.966 46 D CB 2.295 43.130 40.800 0.057 0.000 1.156 46 D HN -0.782 7.691 8.370 0.172 0.000 0.494 47 D N 0.247 120.670 120.400 0.039 0.000 2.144 47 D HA -0.167 4.493 4.640 0.032 0.000 0.199 47 D C 0.241 176.566 176.300 0.042 0.000 0.984 47 D CA 2.618 56.639 54.000 0.035 0.000 0.834 47 D CB 0.336 41.153 40.800 0.028 0.000 0.955 47 D HN 0.385 8.776 8.370 0.036 0.000 0.465 48 N N 0.162 118.888 118.700 0.042 0.000 3.040 48 N HA 0.203 4.979 4.740 0.060 0.000 0.305 48 N C -1.471 174.066 175.510 0.045 0.000 1.611 48 N CA -0.281 52.799 53.050 0.051 0.000 1.049 48 N CB 0.658 39.174 38.487 0.047 0.000 1.342 48 N HN -0.227 8.173 8.380 0.039 0.003 0.497 49 S N -2.032 113.688 115.700 0.034 0.000 2.758 49 S HA 0.347 4.801 4.470 -0.027 0.000 0.292 49 S C -0.644 173.921 174.600 -0.059 0.000 1.131 49 S CA -1.588 56.602 58.200 -0.016 0.000 0.997 49 S CB 2.709 65.905 63.200 -0.007 0.000 1.111 49 S HN -0.677 7.614 8.310 0.043 0.045 0.552 50 I N 0.876 121.323 120.570 -0.206 0.000 2.304 50 I HA -0.004 3.931 4.170 -0.393 0.000 0.291 50 I C -1.297 174.555 176.117 -0.442 0.000 1.018 50 I CA -0.168 60.871 61.300 -0.435 0.000 1.260 50 I CB 0.427 38.023 38.000 -0.673 0.000 1.390 50 I HN -0.164 7.911 8.210 -0.224 0.000 0.475 51 Q N 7.893 127.446 119.800 -0.411 0.000 2.462 51 Q HA 0.348 4.541 4.340 -0.517 -0.164 0.247 51 Q C -1.284 174.105 176.000 -1.018 0.000 1.044 51 Q CA -1.004 54.470 55.803 -0.549 0.000 0.803 51 Q CB 0.885 29.488 28.738 -0.225 0.000 1.190 51 Q HN 0.315 8.419 8.270 -0.277 0.000 0.507 52 L N 5.159 125.741 121.223 -1.069 0.000 2.322 52 L HA 0.277 4.079 4.340 -0.898 0.000 0.279 52 L C -1.654 174.543 176.870 -1.121 0.000 1.036 52 L CA -0.801 53.401 54.840 -1.064 0.000 0.807 52 L CB 2.079 43.569 42.059 -0.948 0.000 1.226 52 L HN 0.931 8.532 8.230 -0.849 0.120 0.433 53 F N 0.157 119.960 119.950 -0.245 0.000 2.496 53 F HA 0.250 4.751 4.527 -0.043 0.000 0.341 53 F C -0.410 175.478 175.800 0.146 0.000 1.134 53 F CA -0.942 57.033 58.000 -0.042 0.000 0.968 53 F CB 1.715 40.736 39.000 0.036 0.000 1.205 53 F HN 0.072 8.178 8.300 -0.323 0.000 0.436 54 G N 1.728 110.708 108.800 0.299 0.000 2.698 54 G HA2 0.300 4.518 3.960 0.430 0.000 0.293 54 G HA3 0.300 4.622 3.960 0.604 0.000 0.293 54 G C -3.646 171.402 174.900 0.247 0.000 1.437 54 G CA -1.869 43.480 45.100 0.415 0.000 0.852 54 G HN -0.060 8.339 8.290 0.180 0.000 0.499 55 P HA 0.022 4.523 4.420 0.135 0.000 0.273 55 P C -0.761 176.628 177.300 0.147 0.000 1.319 55 P CA -0.040 63.147 63.100 0.146 0.000 0.885 55 P CB -0.651 31.117 31.700 0.113 0.000 1.015 56 G N 2.827 111.711 108.800 0.141 0.000 2.151 56 G HA2 -0.186 3.841 3.960 0.112 0.000 0.140 56 G HA3 -0.186 3.861 3.960 0.144 0.000 0.140 56 G C -1.016 173.985 174.900 0.170 0.000 1.020 56 G CA -0.471 44.712 45.100 0.139 0.000 0.688 56 G HN -0.238 8.131 8.290 0.132 0.000 0.500 57 I N 0.152 120.823 120.570 0.168 0.000 2.566 57 I HA 0.151 4.486 4.170 0.275 0.000 0.303 57 I C -0.676 175.522 176.117 0.135 0.000 0.983 57 I CA -1.677 59.733 61.300 0.183 0.000 1.235 57 I CB 0.520 38.584 38.000 0.107 0.000 1.386 57 I HN -0.578 7.724 8.210 0.153 0.000 0.494 58 Q N 3.172 123.066 119.800 0.157 0.000 2.385 58 Q HA 0.566 4.954 4.340 0.079 0.000 0.262 58 Q C -1.562 174.494 176.000 0.093 0.000 1.050 58 Q CA -2.981 52.878 55.803 0.093 0.000 0.903 58 Q CB -0.659 28.100 28.738 0.035 0.000 1.325 58 Q HN -0.043 8.403 8.270 0.294 0.000 0.485 59 P HA 0.029 4.656 4.420 0.105 -0.144 0.215 59 P C -0.357 177.074 177.300 0.218 0.000 1.160 59 P CA 1.834 65.023 63.100 0.149 0.000 0.869 59 P CB 0.696 32.484 31.700 0.148 0.000 0.782 60 H N -1.555 117.583 119.070 0.113 0.000 2.556 60 H HA 0.257 4.818 4.556 -0.201 -0.125 0.240 60 H C -1.472 173.810 175.328 -0.076 0.000 1.543 60 H CA -1.982 54.047 56.048 -0.032 0.000 1.287 60 H CB -0.843 28.947 29.762 0.046 0.000 1.529 60 H HN -0.249 8.187 8.280 0.260 0.000 0.553 61 H N 4.221 123.288 119.070 -0.005 0.000 2.267 61 H HA -0.320 4.226 4.556 -0.016 0.000 0.302 61 H C -0.935 174.357 175.328 -0.062 0.000 1.056 61 H CA 4.171 60.191 56.048 -0.046 0.000 1.269 61 H CB 1.221 30.916 29.762 -0.111 0.000 1.385 61 H HN -0.077 8.176 8.280 0.116 0.097 0.501 62 C N -7.763 111.599 119.300 0.104 0.000 3.318 62 C HA 0.756 5.310 4.460 -0.061 -0.131 0.322 62 C C -2.354 172.603 174.990 -0.055 0.000 1.398 62 C CA -3.315 55.714 59.018 0.018 0.000 1.339 62 C CB 4.161 31.979 27.740 0.131 0.000 1.668 62 C HN -0.456 7.805 8.230 0.051 0.000 0.462 63 D N -0.123 120.237 120.400 -0.066 0.000 2.593 63 D HA 0.504 5.207 4.640 -0.103 -0.125 0.251 63 D C -0.684 175.591 176.300 -0.042 0.000 1.140 63 D CA -0.978 52.979 54.000 -0.072 0.000 0.855 63 D CB 2.472 43.233 40.800 -0.064 0.000 1.267 63 D HN 0.189 8.521 8.370 -0.064 0.000 0.532 64 L N 4.497 125.699 121.223 -0.034 0.000 2.278 64 L HA 0.174 4.521 4.340 0.013 0.000 0.287 64 L C 0.160 177.039 176.870 0.015 0.000 1.072 64 L CA -1.298 53.547 54.840 0.008 0.000 0.819 64 L CB -1.275 40.808 42.059 0.039 0.000 1.176 64 L HN 1.126 9.208 8.230 -0.061 0.112 0.435 65 T N 8.074 122.637 114.554 0.016 0.000 2.791 65 T HA 0.173 4.536 4.350 0.022 0.000 0.288 65 T C -1.411 173.311 174.700 0.035 0.000 0.999 65 T CA -0.228 61.883 62.100 0.019 0.000 0.952 65 T CB 1.324 70.193 68.868 0.002 0.000 0.938 65 T HN -0.047 8.198 8.240 0.009 0.000 0.444 66 N N 8.552 127.282 118.700 0.049 0.000 2.437 66 N HA 0.343 5.329 4.740 0.076 -0.201 0.243 66 N C -0.863 174.672 175.510 0.042 0.000 1.041 66 N CA -0.323 52.765 53.050 0.063 0.000 0.940 66 N CB 0.621 39.155 38.487 0.077 0.000 1.133 66 N HN 0.352 8.760 8.380 0.045 0.000 0.506 67 M N 7.396 127.017 119.600 0.034 0.000 2.027 67 M HA 0.136 4.631 4.480 0.024 0.000 0.329 67 M C -1.558 174.757 176.300 0.025 0.000 0.971 67 M CA -0.977 54.337 55.300 0.023 0.000 0.933 67 M CB 0.517 33.124 32.600 0.012 0.000 1.392 67 M HN 1.024 9.229 8.290 0.034 0.105 0.394 68 D N 5.581 125.998 120.400 0.028 0.000 3.026 68 D HA -0.189 4.468 4.640 0.027 0.000 0.248 68 D C 0.128 176.451 176.300 0.037 0.000 1.100 68 D CA 0.523 54.540 54.000 0.028 0.000 0.855 68 D CB -1.912 38.900 40.800 0.019 0.000 1.011 68 D HN 0.421 8.809 8.370 0.029 0.000 0.423 69 G N -3.894 104.936 108.800 0.049 0.000 2.337 69 G HA2 -0.492 3.552 3.960 0.077 0.000 0.290 69 G HA3 -0.492 3.503 3.960 0.059 0.000 0.290 69 G C -0.985 173.963 174.900 0.081 0.000 1.003 69 G CA 1.022 46.162 45.100 0.067 0.000 0.825 69 G HN 0.280 8.598 8.290 0.047 0.000 0.509 70 V N -1.315 118.640 119.914 0.068 0.000 2.638 70 V HA 0.210 4.367 4.120 0.061 0.000 0.306 70 V C -2.139 173.985 176.094 0.049 0.000 1.052 70 V CA -2.413 59.917 62.300 0.049 0.000 0.885 70 V CB 2.262 34.094 31.823 0.015 0.000 0.999 70 V HN -0.717 7.433 8.190 0.057 0.075 0.424 71 V N 6.459 126.387 119.914 0.022 0.000 2.604 71 V HA 0.821 5.226 4.120 0.034 -0.264 0.305 71 V C -0.967 175.061 176.094 -0.110 0.000 1.043 71 V CA -2.165 60.139 62.300 0.007 0.000 0.888 71 V CB 3.737 35.660 31.823 0.167 0.000 0.995 71 V HN 0.847 9.021 8.190 -0.026 0.000 0.429 72 T N 4.032 118.545 114.554 -0.069 0.000 2.879 72 T HA 0.445 4.864 4.350 -0.136 -0.150 0.290 72 T C -1.136 173.525 174.700 -0.064 0.000 0.993 72 T CA -1.652 60.395 62.100 -0.089 0.000 0.975 72 T CB 2.320 71.148 68.868 -0.067 0.000 0.981 72 T HN -0.044 8.178 8.240 -0.029 0.000 0.439 73 V N 6.324 126.192 119.914 -0.076 0.000 2.479 73 V HA -0.029 4.085 4.120 -0.010 0.000 0.281 73 V C -1.728 174.340 176.094 -0.044 0.000 1.031 73 V CA -0.420 61.858 62.300 -0.038 0.000 1.038 73 V CB 1.092 32.892 31.823 -0.038 0.000 0.981 73 V HN 0.307 8.431 8.190 -0.110 0.000 0.478 74 T N 12.193 126.725 114.554 -0.036 0.000 2.864 74 T HA 0.456 4.767 4.350 -0.065 0.000 0.310 74 T C -2.608 172.048 174.700 -0.073 0.000 1.040 74 T CA -2.973 59.091 62.100 -0.061 0.000 0.977 74 T CB 0.982 69.810 68.868 -0.067 0.000 0.976 74 T HN -0.190 8.036 8.240 -0.023 0.000 0.459 75 P HA 0.204 4.755 4.420 -0.072 -0.174 0.280 75 P C -0.374 176.831 177.300 -0.158 0.000 1.300 75 P CA -0.613 62.426 63.100 -0.100 0.000 0.785 75 P CB 0.146 31.780 31.700 -0.109 0.000 0.874 76 R N 1.801 122.167 120.500 -0.223 0.000 2.193 76 R HA -0.000 4.174 4.340 -0.276 0.000 0.213 76 R C 0.162 176.329 176.300 -0.221 0.000 1.055 76 R CA 0.365 56.273 56.100 -0.319 0.000 0.995 76 R CB 0.601 30.472 30.300 -0.714 0.000 0.893 76 R HN 0.206 8.250 8.270 -0.209 0.101 0.459 77 S N -1.317 114.268 115.700 -0.190 0.000 2.532 77 S HA 0.193 4.590 4.470 -0.121 0.000 0.299 77 S C -0.630 173.870 174.600 -0.167 0.000 1.105 77 S CA -0.952 57.157 58.200 -0.152 0.000 1.018 77 S CB 1.821 64.943 63.200 -0.131 0.000 1.021 77 S HN -0.792 7.370 8.310 -0.207 0.025 0.483 78 M N 3.882 123.409 119.600 -0.123 0.000 2.175 78 M HA -0.223 4.180 4.480 -0.128 0.000 0.264 78 M C 0.888 177.115 176.300 -0.121 0.000 1.063 78 M CA 2.795 58.026 55.300 -0.114 0.000 1.119 78 M CB 0.051 32.604 32.600 -0.078 0.000 1.377 78 M HN 0.485 8.716 8.290 -0.098 0.000 0.415 79 D N -1.495 118.842 120.400 -0.105 0.000 2.117 79 D HA -0.267 4.339 4.640 -0.056 0.000 0.197 79 D C 0.200 176.419 176.300 -0.134 0.000 0.987 79 D CA 2.484 56.434 54.000 -0.084 0.000 0.829 79 D CB -0.408 40.360 40.800 -0.054 0.000 0.961 79 D HN -0.080 8.234 8.370 -0.094 0.000 0.460 80 A N -0.664 121.999 122.820 -0.262 0.000 2.535 80 A HA -0.188 3.902 4.320 -0.383 0.000 0.290 80 A C -0.798 176.545 177.584 -0.401 0.000 1.270 80 A CA 0.427 52.129 52.037 -0.558 0.000 0.937 80 A CB -0.517 17.817 19.000 -1.111 0.000 1.096 80 A HN -0.315 7.597 8.150 -0.252 0.087 0.534 81 E N 4.686 124.802 120.200 -0.140 0.000 2.351 81 E HA -0.174 3.969 4.350 -0.345 0.000 0.266 81 E C -0.892 175.577 176.600 -0.218 0.000 1.031 81 E CA 0.646 56.914 56.400 -0.221 0.000 0.911 81 E CB 0.515 30.220 29.700 0.008 0.000 0.986 81 E HN -0.350 8.001 8.360 -0.015 0.000 0.446 82 T N 6.760 120.997 114.554 -0.527 0.000 2.864 82 T HA 0.653 5.018 4.350 -0.300 -0.195 0.299 82 T C -1.515 172.825 174.700 -0.599 0.000 1.011 82 T CA -0.588 61.276 62.100 -0.395 0.000 0.975 82 T CB 1.366 70.172 68.868 -0.103 0.000 0.962 82 T HN 0.193 8.060 8.240 -0.623 0.000 0.448 83 Y N 5.250 125.454 120.300 -0.159 0.000 2.334 83 Y HA 0.257 4.920 4.550 -0.092 -0.168 0.336 83 Y C -0.734 175.070 175.900 -0.161 0.000 0.960 83 Y CA -1.886 56.140 58.100 -0.124 0.000 1.164 83 Y CB 1.638 40.048 38.460 -0.084 0.000 1.155 83 Y HN 0.488 8.687 8.280 -0.134 0.000 0.478 84 V N 5.696 125.602 119.914 -0.014 0.000 2.299 84 V HA -0.019 4.258 4.120 -0.077 -0.203 0.255 84 V C 0.151 176.239 176.094 -0.009 0.000 1.100 84 V CA 0.829 63.100 62.300 -0.048 0.000 0.938 84 V CB -0.784 30.991 31.823 -0.081 0.000 1.139 84 V HN 0.976 9.086 8.190 -0.012 0.073 0.490 85 D N 5.070 125.472 120.400 0.003 0.000 2.956 85 D HA -0.239 4.407 4.640 0.010 0.000 0.223 85 D C -0.392 175.914 176.300 0.010 0.000 1.102 85 D CA 1.183 55.187 54.000 0.007 0.000 0.797 85 D CB -0.771 40.028 40.800 -0.002 0.000 1.094 85 D HN 0.297 8.579 8.370 0.001 0.089 0.438 86 G N -4.892 103.922 108.800 0.024 0.000 2.143 86 G HA2 -0.403 3.516 3.960 -0.068 0.000 0.248 86 G HA3 -0.403 3.535 3.960 -0.037 0.000 0.248 86 G C -1.141 173.785 174.900 0.043 0.000 0.991 86 G CA 0.451 45.544 45.100 -0.010 0.000 0.689 86 G HN -0.273 8.044 8.290 0.046 0.000 0.522 87 Q N -1.248 118.618 119.800 0.110 0.000 2.309 87 Q HA 0.116 4.528 4.340 0.120 0.000 0.270 87 Q C -1.215 174.878 176.000 0.154 0.000 1.023 87 Q CA -1.775 54.097 55.803 0.115 0.000 0.758 87 Q CB 2.775 31.536 28.738 0.039 0.000 1.247 87 Q HN -0.272 7.983 8.270 0.101 0.076 0.455 88 R N 5.918 126.555 120.500 0.229 0.000 2.694 88 R HA 0.227 4.683 4.340 -0.176 -0.222 0.268 88 R C 0.309 176.575 176.300 -0.057 0.000 1.061 88 R CA 0.861 56.966 56.100 0.009 0.000 1.133 88 R CB 0.970 31.279 30.300 0.014 0.000 1.020 88 R HN 0.478 8.917 8.270 0.282 0.000 0.475 89 I N -0.994 119.497 120.570 -0.132 0.000 3.067 89 I HA 0.406 4.536 4.170 -0.067 0.000 0.312 89 I C -1.350 174.707 176.117 -0.099 0.000 1.073 89 I CA -1.113 60.128 61.300 -0.097 0.000 1.016 89 I CB 2.614 40.555 38.000 -0.099 0.000 1.227 89 I HN -0.289 7.791 8.210 -0.217 0.000 0.456 90 S N 0.199 115.853 115.700 -0.076 0.000 2.960 90 S HA 0.345 4.764 4.470 -0.084 0.000 0.256 90 S C -0.854 173.706 174.600 -0.067 0.000 1.017 90 S CA -0.020 58.138 58.200 -0.071 0.000 1.144 90 S CB 1.186 64.354 63.200 -0.054 0.000 1.109 90 S HN 0.500 8.770 8.310 -0.067 0.000 0.638 91 E N -1.694 118.465 120.200 -0.068 0.000 2.299 91 E HA 0.117 4.426 4.350 -0.068 0.000 0.260 91 E C -2.212 174.350 176.600 -0.063 0.000 1.288 91 E CA -0.852 55.510 56.400 -0.063 0.000 0.904 91 E CB 0.498 30.167 29.700 -0.053 0.000 1.562 91 E HN -0.892 7.425 8.360 -0.072 0.000 0.462 92 T N 2.703 117.222 114.554 -0.058 0.000 2.708 92 T HA -0.266 4.262 4.350 -0.060 -0.214 0.271 92 T C -0.558 174.106 174.700 -0.061 0.000 0.985 92 T CA 1.641 63.706 62.100 -0.058 0.000 1.229 92 T CB -0.022 68.816 68.868 -0.049 0.000 0.934 92 T HN 0.080 8.287 8.240 -0.055 0.000 0.522 93 T N 10.162 124.673 114.554 -0.071 0.000 2.772 93 T HA 0.242 4.550 4.350 -0.070 0.000 0.288 93 T C -1.073 173.565 174.700 -0.103 0.000 0.994 93 T CA -0.051 62.001 62.100 -0.080 0.000 0.951 93 T CB 2.139 70.958 68.868 -0.080 0.000 0.933 93 T HN 0.343 8.539 8.240 -0.073 0.000 0.447 94 M N 8.163 127.702 119.600 -0.101 0.000 2.248 94 M HA -0.336 4.176 4.480 -0.130 -0.109 0.343 94 M C -1.281 174.900 176.300 -0.199 0.000 1.243 94 M CA 1.937 57.158 55.300 -0.130 0.000 1.025 94 M CB 0.668 33.209 32.600 -0.098 0.000 1.759 94 M HN 0.453 8.694 8.290 -0.081 0.000 0.452 95 L N 5.208 126.238 121.223 -0.323 0.000 2.325 95 L HA 0.333 4.437 4.340 -0.394 0.000 0.278 95 L C -1.165 175.348 176.870 -0.595 0.000 1.023 95 L CA -0.764 53.741 54.840 -0.559 0.000 0.811 95 L CB 1.775 43.292 42.059 -0.903 0.000 1.249 95 L HN 0.707 8.655 8.230 -0.311 0.095 0.431 96 Q N -0.883 118.651 119.800 -0.443 0.000 2.413 96 Q HA 0.295 4.555 4.340 -0.135 0.000 0.276 96 Q C -1.045 174.991 176.000 0.059 0.000 1.099 96 Q CA -1.621 54.083 55.803 -0.166 0.000 0.814 96 Q CB 4.261 32.956 28.738 -0.071 0.000 1.379 96 Q HN 0.215 8.266 8.270 -0.366 0.000 0.436 97 S N 0.992 116.827 115.700 0.224 0.000 2.525 97 S HA -0.264 4.697 4.470 0.454 -0.218 0.285 97 S C 1.198 175.875 174.600 0.128 0.000 1.283 97 S CA 0.981 59.330 58.200 0.249 0.000 1.072 97 S CB -0.275 63.004 63.200 0.131 0.000 0.867 97 S HN 0.299 8.716 8.310 0.178 0.000 0.492 98 G N 7.555 116.429 108.800 0.124 0.000 2.313 98 G HA2 -0.380 3.616 3.960 0.061 0.000 0.215 98 G HA3 -0.380 3.614 3.960 0.056 0.000 0.215 98 G C -0.363 174.581 174.900 0.073 0.000 1.023 98 G CA -0.323 44.822 45.100 0.074 0.000 0.626 98 G HN 1.114 9.388 8.290 0.156 0.109 0.503 99 M N 3.230 122.873 119.600 0.071 0.000 2.251 99 M HA -0.294 4.406 4.480 0.021 -0.207 0.343 99 M C -0.356 175.985 176.300 0.068 0.000 1.245 99 M CA 1.885 57.206 55.300 0.035 0.000 1.061 99 M CB 0.216 32.799 32.600 -0.028 0.000 1.723 99 M HN -0.522 7.741 8.290 0.077 0.073 0.449 100 R N 1.625 122.153 120.500 0.046 0.000 2.543 100 R HA 0.519 5.058 4.340 0.106 -0.136 0.268 100 R C -0.509 175.808 176.300 0.028 0.000 1.067 100 R CA -0.598 55.540 56.100 0.064 0.000 1.142 100 R CB 2.134 32.462 30.300 0.046 0.000 1.110 100 R HN -0.080 8.486 8.270 0.026 -0.281 0.549 101 L N 0.185 121.430 121.223 0.037 0.000 2.457 101 L HA 0.368 4.779 4.340 -0.215 -0.199 0.266 101 L C -1.959 174.764 176.870 -0.246 0.000 0.979 101 L CA -0.413 54.322 54.840 -0.175 0.000 0.857 101 L CB 3.231 45.184 42.059 -0.177 0.000 1.213 101 L HN 0.907 9.121 8.230 0.127 0.092 0.418 102 Q N 4.659 124.326 119.800 -0.221 0.000 2.331 102 Q HA 0.265 4.774 4.340 0.076 -0.123 0.257 102 Q C -1.431 174.481 176.000 -0.147 0.000 0.957 102 Q CA -1.112 54.674 55.803 -0.029 0.000 0.923 102 Q CB 1.815 30.635 28.738 0.138 0.000 1.212 102 Q HN 0.907 8.982 8.270 -0.143 0.109 0.443 103 F N 7.267 127.316 119.950 0.166 0.000 2.332 103 F HA 0.425 5.135 4.527 0.031 -0.165 0.368 103 F C 0.529 176.431 175.800 0.170 0.000 1.110 103 F CA -2.084 55.920 58.000 0.006 0.000 1.087 103 F CB 0.372 39.182 39.000 -0.317 0.000 1.235 103 F HN 1.047 9.419 8.300 0.345 0.135 0.470 104 G N 6.595 115.651 108.800 0.426 0.000 2.246 104 G HA2 -0.413 3.957 3.960 0.349 0.000 0.273 104 G HA3 -0.413 3.760 3.960 0.354 0.000 0.273 104 G C -0.807 174.263 174.900 0.282 0.000 1.055 104 G CA 0.374 45.692 45.100 0.364 0.000 0.851 104 G HN 0.082 8.641 8.290 0.449 0.000 0.500 105 T N -5.914 108.811 114.554 0.284 0.000 3.473 105 T HA -0.370 4.047 4.350 0.111 0.000 0.403 105 T C -0.649 174.121 174.700 0.117 0.000 0.768 105 T CA 1.147 63.337 62.100 0.149 0.000 2.009 105 T CB -0.803 68.116 68.868 0.085 0.000 1.715 105 T HN -0.163 8.306 8.240 0.381 0.000 0.666 106 S N -1.923 113.865 115.700 0.146 0.000 2.707 106 S HA -0.018 4.462 4.470 0.017 0.000 0.224 106 S C -0.918 173.684 174.600 0.004 0.000 0.931 106 S CA 1.194 59.426 58.200 0.054 0.000 1.243 106 S CB 1.381 64.615 63.200 0.057 0.000 0.949 106 S HN -0.579 7.859 8.310 0.213 0.000 0.384 107 H N 4.854 124.075 119.070 0.251 0.000 2.746 107 H HA 0.311 5.061 4.556 0.323 0.000 0.269 107 H C -1.765 173.875 175.328 0.520 0.000 1.248 107 H CA -0.503 55.780 56.048 0.392 0.000 1.258 107 H CB -0.038 29.971 29.762 0.412 0.000 1.441 107 H HN -0.235 8.294 8.280 0.415 0.000 0.508 108 V N 5.570 125.727 119.914 0.405 0.000 2.481 108 V HA 0.445 5.016 4.120 0.359 -0.235 0.286 108 V C -1.141 175.160 176.094 0.346 0.000 1.042 108 V CA -0.660 61.841 62.300 0.334 0.000 0.928 108 V CB 1.631 33.530 31.823 0.126 0.000 0.986 108 V HN 0.133 8.447 8.190 0.207 0.000 0.462 109 F N 6.922 126.979 119.950 0.180 0.000 2.599 109 F HA 0.334 5.167 4.527 0.191 -0.192 0.311 109 F C -2.028 173.859 175.800 0.146 0.000 1.076 109 F CA -1.644 56.478 58.000 0.203 0.000 0.937 109 F CB 5.210 44.397 39.000 0.312 0.000 1.282 109 F HN 1.003 9.460 8.300 0.473 0.126 0.460 110 K N 2.319 122.885 120.400 0.277 0.000 2.394 110 K HA 0.434 5.025 4.320 0.189 -0.158 0.260 110 K C -1.719 174.987 176.600 0.176 0.000 0.967 110 K CA -1.600 54.800 56.287 0.188 0.000 0.855 110 K CB 3.000 35.563 32.500 0.105 0.000 1.101 110 K HN 0.372 8.642 8.250 0.247 0.129 0.433 111 F N 9.563 129.520 119.950 0.012 0.000 2.410 111 F HA 0.785 5.483 4.527 -0.105 -0.233 0.348 111 F C -2.247 173.425 175.800 -0.214 0.000 1.106 111 F CA -1.458 56.489 58.000 -0.088 0.000 1.163 111 F CB 2.068 41.047 39.000 -0.035 0.000 1.129 111 F HN 0.394 8.884 8.300 0.317 0.000 0.516 112 V N 7.011 126.356 119.914 -0.948 0.000 2.789 112 V HA 0.184 4.167 4.120 -0.228 0.000 0.311 112 V C -2.599 172.960 176.094 -0.892 0.000 1.073 112 V CA -1.661 60.190 62.300 -0.748 0.000 0.921 112 V CB 4.350 35.708 31.823 -0.775 0.000 1.009 112 V HN 0.465 7.775 8.190 -1.467 0.000 0.426 113 D N 5.004 125.229 120.400 -0.291 0.000 2.460 113 D HA 0.357 4.842 4.640 -0.258 0.000 0.232 113 D C -0.957 175.341 176.300 -0.003 0.000 1.079 113 D CA -3.621 50.309 54.000 -0.116 0.000 0.864 113 D CB 1.444 42.314 40.800 0.116 0.000 1.048 113 D HN 0.068 8.382 8.370 -0.093 0.000 0.523 114 P HA 0.004 4.484 4.420 0.101 0.000 0.236 114 P C 0.535 177.872 177.300 0.063 0.000 1.177 114 P CA 0.562 63.722 63.100 0.100 0.000 0.773 114 P CB 0.358 32.151 31.700 0.155 0.000 0.878 115 S N -0.839 114.893 115.700 0.054 0.000 2.356 115 S HA -0.272 4.225 4.470 0.044 0.000 0.223 115 S C -0.299 174.328 174.600 0.045 0.000 1.032 115 S CA 1.896 60.125 58.200 0.049 0.000 1.005 115 S CB 0.756 63.988 63.200 0.053 0.000 0.867 115 S HN -0.450 8.026 8.310 0.050 -0.136 0.449 116 G N -1.823 107.006 108.800 0.049 0.000 2.627 116 G HA2 -0.116 3.870 3.960 0.043 0.000 0.680 116 G HA3 -0.116 3.866 3.960 0.037 0.000 0.680 116 G C -2.903 172.023 174.900 0.045 0.000 1.341 116 G CA -0.865 44.261 45.100 0.043 0.000 0.835 116 G HN -0.774 7.812 8.290 0.055 -0.263 0.643 117 P HA -0.080 4.366 4.420 0.043 0.000 0.237 117 P C -0.740 176.577 177.300 0.029 0.000 1.788 117 P CA -0.882 62.240 63.100 0.037 0.000 1.061 117 P CB -1.271 30.450 31.700 0.034 0.000 1.967 118 S N 2.706 118.423 115.700 0.029 0.000 3.368 118 S HA -0.314 4.171 4.470 0.024 0.000 0.470 118 S C -0.346 174.266 174.600 0.020 0.000 0.774 118 S CA 0.657 58.871 58.200 0.023 0.000 1.368 118 S CB -0.443 62.769 63.200 0.019 0.000 0.978 118 S HN 0.023 8.314 8.310 0.034 0.040 0.717 119 S N 0.416 116.128 115.700 0.020 0.000 3.339 119 S HA -0.308 4.173 4.470 0.018 0.000 0.856 119 S C -0.259 174.352 174.600 0.018 0.000 1.139 119 S CA 0.610 58.821 58.200 0.018 0.000 1.044 119 S CB 0.355 63.563 63.200 0.015 0.000 0.721 119 S HN 0.066 8.390 8.310 0.022 0.000 0.267 120 G N 0.000 108.811 108.800 0.018 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 120 G CA 0.000 45.111 45.100 0.017 0.000 0.502 120 G HN 0.000 8.300 8.290 0.017 0.000 0.925