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 1wfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEL FTEAWAQAYc RKLNESEAYR KAASTWEGSL ALAVRPDPKA DATA SEQUENCE GFPKGVAVVL DLWHGAcRGA KAVEGEAEAD FVIEADLATW QEVLEGRLEP DATA SEQUENCE LSALMRGLLE LKKGTIAALA PYAQAAQELV KVAREVASGP SSG 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 0.002 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 0.002 0.000 0.502 2 S N 1.101 116.802 115.700 0.002 0.000 2.597 2 S HA 0.149 4.621 4.470 0.003 0.000 0.274 2 S C -1.134 173.469 174.600 0.004 0.000 1.132 2 S CA 0.242 58.444 58.200 0.003 0.000 0.835 2 S CB 1.246 64.447 63.200 0.001 0.000 1.092 2 S HN 0.074 8.386 8.310 0.002 0.000 0.457 3 S N 1.219 116.923 115.700 0.006 0.000 2.638 3 S HA 0.436 4.910 4.470 0.007 0.000 0.274 3 S C -1.309 173.298 174.600 0.012 0.000 1.157 3 S CA -0.035 58.170 58.200 0.008 0.000 0.826 3 S CB 2.505 65.710 63.200 0.008 0.000 1.139 3 S HN 0.425 8.739 8.310 0.007 0.000 0.474 4 G N 0.303 109.111 108.800 0.013 0.000 3.507 4 G HA2 0.099 4.299 3.960 0.020 0.000 0.162 4 G HA3 0.099 4.071 3.960 0.021 0.000 0.162 4 G C -1.285 173.624 174.900 0.015 0.000 1.230 4 G CA 0.308 45.419 45.100 0.018 0.000 1.412 4 G HN 0.288 8.584 8.290 0.011 0.000 0.723 5 S N -0.580 115.128 115.700 0.014 0.000 3.573 5 S HA -0.238 4.238 4.470 0.010 0.000 0.659 5 S C -0.500 174.107 174.600 0.013 0.000 2.275 5 S CA 0.729 58.935 58.200 0.011 0.000 2.423 5 S CB 0.186 63.392 63.200 0.010 0.000 0.325 5 S HN 0.105 8.424 8.310 0.014 0.000 1.663 6 S N 0.339 116.046 115.700 0.012 0.000 3.152 6 S HA -0.211 4.266 4.470 0.012 0.000 0.857 6 S C -0.210 174.399 174.600 0.015 0.000 1.044 6 S CA 1.270 59.477 58.200 0.013 0.000 1.231 6 S CB 0.425 63.633 63.200 0.013 0.000 0.871 6 S HN 0.191 8.508 8.310 0.011 0.000 0.252 7 G N 1.668 110.477 108.800 0.016 0.000 2.697 7 G HA2 -0.141 3.831 3.960 0.020 0.000 0.684 7 G HA3 -0.141 3.832 3.960 0.021 0.000 0.684 7 G C -1.505 173.410 174.900 0.025 0.000 1.274 7 G CA -0.547 44.565 45.100 0.020 0.000 0.806 7 G HN -0.046 8.252 8.290 0.014 0.000 0.644 8 M N 0.727 120.345 119.600 0.031 0.000 2.369 8 M HA 0.095 4.600 4.480 0.042 0.000 0.254 8 M C 0.308 176.658 176.300 0.084 0.000 1.136 8 M CA 1.001 56.327 55.300 0.044 0.000 1.190 8 M CB 1.009 33.622 32.600 0.020 0.000 1.289 8 M HN 0.284 8.591 8.290 0.027 0.000 0.468 9 E N 0.581 120.838 120.200 0.095 0.000 2.351 9 E HA -0.105 4.405 4.350 0.266 0.000 0.266 9 E C -0.390 176.260 176.600 0.083 0.000 1.031 9 E CA 0.286 56.781 56.400 0.158 0.000 0.911 9 E CB 0.102 29.896 29.700 0.158 0.000 0.986 9 E HN -0.024 8.375 8.360 0.066 0.000 0.446 10 L N 2.857 124.116 121.223 0.061 0.000 2.600 10 L HA 0.130 4.368 4.340 -0.169 0.000 0.213 10 L C 0.019 176.665 176.870 -0.373 0.000 1.045 10 L CA 0.579 55.311 54.840 -0.181 0.000 0.863 10 L CB 1.738 43.644 42.059 -0.255 0.000 1.189 10 L HN 0.236 8.564 8.230 0.164 0.000 0.484 11 F N -0.014 119.723 119.950 -0.355 0.000 2.652 11 F HA 0.047 4.316 4.527 -0.429 0.000 0.352 11 F C -1.005 174.726 175.800 -0.116 0.000 1.259 11 F CA -0.286 57.512 58.000 -0.338 0.000 1.249 11 F CB -1.492 37.253 39.000 -0.424 0.000 1.628 11 F HN -0.245 8.219 8.300 0.273 0.000 0.654 12 T N -2.136 112.483 114.554 0.109 0.000 2.908 12 T HA 0.299 4.724 4.350 0.125 0.000 0.290 12 T C 0.471 175.272 174.700 0.168 0.000 1.034 12 T CA -2.401 59.784 62.100 0.141 0.000 1.010 12 T CB 3.453 72.401 68.868 0.133 0.000 1.068 12 T HN -0.396 7.856 8.240 0.086 0.040 0.481 13 E N 4.506 124.781 120.200 0.124 0.000 2.164 13 E HA -0.580 3.834 4.350 0.106 0.000 0.206 13 E C 1.243 177.907 176.600 0.105 0.000 1.032 13 E CA 3.937 60.399 56.400 0.104 0.000 0.832 13 E CB -0.070 29.673 29.700 0.072 0.000 0.742 13 E HN 0.768 9.193 8.360 0.108 0.000 0.460 14 A N -1.727 121.159 122.820 0.111 0.000 1.865 14 A HA -0.226 4.128 4.320 0.057 0.000 0.217 14 A C 1.613 179.265 177.584 0.114 0.000 1.191 14 A CA 3.111 55.204 52.037 0.094 0.000 0.623 14 A CB -1.002 18.055 19.000 0.094 0.000 0.826 14 A HN 0.276 8.480 8.150 0.112 0.013 0.444 15 W N -0.183 121.104 121.300 -0.023 0.000 2.363 15 W HA -0.466 4.173 4.660 -0.036 0.000 0.296 15 W C 1.482 177.992 176.519 -0.015 0.000 1.212 15 W CA 3.878 61.194 57.345 -0.049 0.000 1.260 15 W CB 0.192 29.576 29.460 -0.127 0.000 1.131 15 W HN -0.665 7.698 8.180 0.305 0.000 0.530 16 A N -1.130 121.868 122.820 0.296 0.000 1.858 16 A HA -0.451 4.023 4.320 0.256 0.000 0.216 16 A C 2.370 179.935 177.584 -0.031 0.000 1.190 16 A CA 3.179 55.323 52.037 0.178 0.000 0.617 16 A CB -0.874 18.244 19.000 0.198 0.000 0.827 16 A HN 0.464 8.806 8.150 0.338 0.011 0.443 17 Q N -2.065 117.726 119.800 -0.015 0.000 2.119 17 Q HA -0.381 3.923 4.340 -0.060 0.000 0.201 17 Q C 2.623 178.559 176.000 -0.107 0.000 0.972 17 Q CA 3.314 59.085 55.803 -0.053 0.000 0.847 17 Q CB 0.120 28.847 28.738 -0.020 0.000 0.903 17 Q HN 0.247 8.429 8.270 0.035 0.110 0.433 18 A N 0.149 122.893 122.820 -0.126 0.000 1.902 18 A HA -0.235 4.018 4.320 -0.112 0.000 0.217 18 A C 1.849 179.295 177.584 -0.229 0.000 1.181 18 A CA 3.043 54.983 52.037 -0.161 0.000 0.623 18 A CB -0.797 18.109 19.000 -0.157 0.000 0.818 18 A HN 0.377 8.365 8.150 -0.093 0.106 0.443 19 Y N -1.991 117.958 120.300 -0.585 0.000 2.421 19 Y HA -0.220 3.967 4.550 -0.605 0.000 0.292 19 Y C 1.403 177.071 175.900 -0.387 0.000 1.136 19 Y CA 1.469 59.156 58.100 -0.689 0.000 1.255 19 Y CB -0.456 37.203 38.460 -1.336 0.000 0.991 19 Y HN 0.062 7.963 8.280 -0.444 0.113 0.552 20 c N -0.768 117.588 118.600 -0.407 0.000 2.485 20 c HA -0.130 4.124 4.570 -0.526 0.000 0.278 20 c C 1.465 175.429 174.090 -0.211 0.000 1.356 20 c CA 1.932 58.046 56.329 -0.358 0.000 1.747 20 c CB -1.248 41.133 42.510 -0.214 0.000 2.001 20 c HN -0.311 7.591 8.230 -0.291 0.153 0.501 21 R N -0.129 120.278 120.500 -0.155 0.000 2.127 21 R HA -0.178 4.116 4.340 -0.077 0.000 0.217 21 R C 1.897 178.150 176.300 -0.079 0.000 1.074 21 R CA 2.872 58.915 56.100 -0.094 0.000 0.991 21 R CB -0.580 29.676 30.300 -0.073 0.000 0.895 21 R HN -0.028 8.055 8.270 -0.164 0.088 0.450 22 K N -0.388 119.954 120.400 -0.097 0.000 2.148 22 K HA -0.180 4.114 4.320 -0.044 0.000 0.204 22 K C 1.963 178.545 176.600 -0.031 0.000 1.050 22 K CA 2.420 58.672 56.287 -0.058 0.000 0.942 22 K CB -0.442 32.024 32.500 -0.056 0.000 0.724 22 K HN -0.172 7.998 8.250 -0.133 0.000 0.446 23 L N -2.450 118.737 121.223 -0.060 0.000 2.027 23 L HA -0.367 4.016 4.340 0.072 0.000 0.206 23 L C 1.977 178.910 176.870 0.105 0.000 1.074 23 L CA 2.877 57.745 54.840 0.047 0.000 0.745 23 L CB -0.369 41.700 42.059 0.016 0.000 0.898 23 L HN -0.589 7.533 8.230 -0.141 0.023 0.433 24 N N -2.797 115.918 118.700 0.026 0.000 2.322 24 N HA -0.316 4.427 4.740 0.005 0.000 0.189 24 N C 0.903 176.421 175.510 0.013 0.000 1.012 24 N CA 2.931 55.987 53.050 0.009 0.000 0.880 24 N CB -0.208 38.273 38.487 -0.011 0.000 0.967 24 N HN -0.460 7.910 8.380 -0.016 0.000 0.439 25 E N -3.441 116.770 120.200 0.017 0.000 2.170 25 E HA -0.100 4.255 4.350 0.008 0.000 0.191 25 E C 0.636 177.256 176.600 0.032 0.000 0.981 25 E CA 1.139 57.548 56.400 0.015 0.000 0.830 25 E CB 0.246 29.949 29.700 0.004 0.000 0.775 25 E HN -0.821 7.389 8.360 0.013 0.158 0.470 26 S N 1.497 117.235 115.700 0.064 0.000 3.716 26 S HA -0.120 4.386 4.470 0.060 0.000 0.254 26 S C 0.652 175.307 174.600 0.091 0.000 1.209 26 S CA -0.702 57.552 58.200 0.090 0.000 1.026 26 S CB -0.854 62.428 63.200 0.136 0.000 1.625 26 S HN -0.277 7.964 8.310 0.072 0.112 0.500 27 E N 7.752 127.979 120.200 0.045 0.000 2.086 27 E HA -0.534 3.819 4.350 0.005 0.000 0.205 27 E C 1.385 178.003 176.600 0.030 0.000 1.027 27 E CA 4.133 60.547 56.400 0.022 0.000 0.830 27 E CB -0.345 29.364 29.700 0.015 0.000 0.751 27 E HN 0.183 8.528 8.360 0.035 0.037 0.456 28 A N -1.274 121.576 122.820 0.052 0.000 1.896 28 A HA -0.290 4.054 4.320 0.040 0.000 0.220 28 A C 1.975 179.617 177.584 0.097 0.000 1.206 28 A CA 2.904 54.978 52.037 0.062 0.000 0.647 28 A CB -1.036 18.003 19.000 0.065 0.000 0.828 28 A HN 0.116 8.296 8.150 0.049 0.000 0.455 29 Y N 0.107 120.401 120.300 -0.010 0.000 2.070 29 Y HA -0.461 4.149 4.550 -0.017 -0.070 0.280 29 Y C 1.777 177.665 175.900 -0.020 0.000 1.148 29 Y CA 2.072 60.160 58.100 -0.020 0.000 1.125 29 Y CB -0.467 37.973 38.460 -0.033 0.000 0.975 29 Y HN -0.894 7.438 8.280 0.215 0.077 0.492 30 R N -1.932 118.355 120.500 -0.356 0.000 2.113 30 R HA -0.464 3.474 4.340 -0.717 -0.028 0.244 30 R C 3.002 179.168 176.300 -0.224 0.000 1.142 30 R CA 3.298 59.149 56.100 -0.415 0.000 0.953 30 R CB -0.436 29.747 30.300 -0.195 0.000 0.860 30 R HN -0.469 7.731 8.270 -0.116 0.000 0.438 31 K N -3.316 117.023 120.400 -0.101 0.000 2.097 31 K HA -0.192 4.103 4.320 -0.042 0.000 0.206 31 K C 2.089 178.669 176.600 -0.033 0.000 1.049 31 K CA 2.785 59.044 56.287 -0.045 0.000 0.933 31 K CB -0.192 32.301 32.500 -0.011 0.000 0.717 31 K HN 0.104 8.308 8.250 -0.071 0.003 0.442 32 A N -0.277 122.530 122.820 -0.021 0.000 1.832 32 A HA -0.049 4.293 4.320 0.036 0.000 0.214 32 A C 1.118 178.710 177.584 0.013 0.000 1.200 32 A CA 2.400 54.455 52.037 0.029 0.000 0.610 32 A CB -0.366 18.696 19.000 0.103 0.000 0.842 32 A HN -0.388 7.625 8.150 -0.022 0.124 0.444 33 A N -3.790 118.992 122.820 -0.064 0.000 2.503 33 A HA 0.047 4.399 4.320 0.054 0.000 0.263 33 A C -0.695 176.808 177.584 -0.135 0.000 1.360 33 A CA -0.912 51.081 52.037 -0.072 0.000 0.969 33 A CB -1.044 17.881 19.000 -0.124 0.000 1.000 33 A HN -0.101 7.963 8.150 -0.144 0.000 0.530 34 S N -2.410 113.229 115.700 -0.101 0.000 2.603 34 S HA -0.160 4.429 4.470 -0.074 -0.164 0.229 34 S C 0.286 174.795 174.600 -0.152 0.000 0.972 34 S CA 2.182 60.334 58.200 -0.081 0.000 0.935 34 S CB -0.227 62.954 63.200 -0.032 0.000 0.769 34 S HN -0.309 7.837 8.310 -0.067 0.124 0.536 35 T N -3.555 110.901 114.554 -0.163 0.000 2.999 35 T HA 0.056 4.178 4.350 -0.381 0.000 0.247 35 T C -0.184 174.304 174.700 -0.353 0.000 1.012 35 T CA -0.176 61.779 62.100 -0.243 0.000 1.048 35 T CB 0.707 69.566 68.868 -0.016 0.000 1.020 35 T HN -0.658 7.432 8.240 -0.068 0.109 0.478 36 W N 3.465 124.494 121.300 -0.453 0.000 2.293 36 W HA -0.267 3.910 4.660 -0.806 0.000 0.342 36 W C -2.185 173.977 176.519 -0.595 0.000 1.274 36 W CA 0.976 57.936 57.345 -0.642 0.000 1.290 36 W CB 0.410 29.481 29.460 -0.648 0.000 1.176 36 W HN -0.380 7.789 8.180 -0.018 0.000 0.570 37 E N 5.654 125.257 120.200 -0.995 0.000 2.768 37 E HA 0.211 4.250 4.350 -0.518 0.000 0.290 37 E C -1.364 174.921 176.600 -0.525 0.000 1.100 37 E CA -0.619 55.380 56.400 -0.669 0.000 0.768 37 E CB 1.755 31.100 29.700 -0.592 0.000 1.501 37 E HN 0.019 7.489 8.360 -1.484 0.000 0.384 38 G N 2.605 111.322 108.800 -0.138 0.000 2.348 38 G HA2 0.039 4.120 3.960 0.202 0.000 0.296 38 G HA3 0.039 4.018 3.960 0.031 0.000 0.296 38 G C -3.146 172.123 174.900 0.614 0.000 1.258 38 G CA 0.691 45.907 45.100 0.193 0.000 0.868 38 G HN -0.409 7.999 8.290 0.197 0.000 0.488 39 S N -1.585 114.454 115.700 0.566 0.000 2.548 39 S HA 0.258 5.005 4.470 0.462 0.000 0.286 39 S C -2.005 172.921 174.600 0.543 0.000 1.098 39 S CA -1.286 57.200 58.200 0.476 0.000 0.930 39 S CB 3.250 66.621 63.200 0.285 0.000 1.070 39 S HN -0.045 8.563 8.310 0.495 0.000 0.480 40 L N 2.444 123.886 121.223 0.366 0.000 2.381 40 L HA 0.608 5.365 4.340 0.457 -0.143 0.268 40 L C -2.386 174.609 176.870 0.209 0.000 0.997 40 L CA -1.269 53.762 54.840 0.320 0.000 0.818 40 L CB 4.627 46.789 42.059 0.173 0.000 1.310 40 L HN -0.173 8.099 8.230 0.266 0.118 0.416 41 A N 3.597 126.540 122.820 0.205 0.000 2.374 41 A HA 0.874 5.478 4.320 0.118 -0.213 0.305 41 A C -2.238 175.400 177.584 0.090 0.000 1.053 41 A CA -1.953 50.163 52.037 0.132 0.000 0.726 41 A CB 3.094 22.162 19.000 0.113 0.000 1.229 41 A HN 1.001 9.307 8.150 0.260 0.000 0.431 42 L N 3.484 124.707 121.223 -0.001 0.000 2.287 42 L HA 0.422 4.640 4.340 -0.204 0.000 0.280 42 L C -0.900 175.758 176.870 -0.354 0.000 1.055 42 L CA -1.146 53.542 54.840 -0.253 0.000 0.863 42 L CB 0.069 41.908 42.059 -0.366 0.000 1.245 42 L HN 0.796 8.950 8.230 0.044 0.102 0.432 43 A N 5.646 128.340 122.820 -0.209 0.000 2.302 43 A HA 0.873 5.234 4.320 -0.255 -0.195 0.285 43 A C -1.694 175.741 177.584 -0.248 0.000 1.105 43 A CA -1.900 50.024 52.037 -0.189 0.000 0.816 43 A CB 2.305 21.300 19.000 -0.009 0.000 1.067 43 A HN 0.982 9.028 8.150 -0.019 0.093 0.489 44 V N 0.936 120.653 119.914 -0.329 0.000 2.531 44 V HA 0.379 4.687 4.120 0.040 -0.163 0.301 44 V C -0.800 175.238 176.094 -0.093 0.000 1.034 44 V CA -2.135 60.014 62.300 -0.251 0.000 0.865 44 V CB 3.435 34.870 31.823 -0.647 0.000 0.995 44 V HN 0.435 8.422 8.190 -0.337 0.000 0.424 45 R N 5.716 126.234 120.500 0.030 0.000 2.638 45 R HA -0.076 4.280 4.340 0.026 0.000 0.268 45 R C -1.293 175.020 176.300 0.023 0.000 1.006 45 R CA -0.111 56.006 56.100 0.029 0.000 1.088 45 R CB -0.701 29.624 30.300 0.041 0.000 0.950 45 R HN 0.059 8.291 8.270 0.114 0.106 0.419 46 P HA 0.160 4.831 4.420 0.104 -0.189 0.271 46 P C -1.427 175.917 177.300 0.072 0.000 1.233 46 P CA -0.277 62.863 63.100 0.068 0.000 0.764 46 P CB 0.426 32.157 31.700 0.052 0.000 0.825 47 D N 3.534 123.998 120.400 0.107 0.000 2.803 47 D HA 0.283 4.950 4.640 0.044 0.000 0.218 47 D C -1.452 174.874 176.300 0.045 0.000 1.245 47 D CA -2.372 51.669 54.000 0.068 0.000 0.821 47 D CB 3.233 44.072 40.800 0.065 0.000 1.626 47 D HN -0.010 8.393 8.370 0.175 0.073 0.487 48 P HA -0.135 4.239 4.420 -0.076 0.000 0.216 48 P C 1.216 178.478 177.300 -0.064 0.000 1.153 48 P CA 1.734 64.806 63.100 -0.046 0.000 0.844 48 P CB 0.518 32.199 31.700 -0.031 0.000 0.787 49 K N -0.931 119.453 120.400 -0.026 0.000 2.259 49 K HA -0.291 4.012 4.320 -0.028 0.000 0.206 49 K C 0.515 177.092 176.600 -0.038 0.000 1.044 49 K CA 2.340 58.614 56.287 -0.022 0.000 0.931 49 K CB -0.291 32.211 32.500 0.004 0.000 0.726 49 K HN -0.132 8.225 8.250 -0.009 -0.112 0.467 50 A N -5.808 116.982 122.820 -0.051 0.000 2.259 50 A HA 0.268 4.551 4.320 -0.060 0.000 0.213 50 A C -0.580 176.681 177.584 -0.539 0.000 1.209 50 A CA -0.242 51.737 52.037 -0.097 0.000 0.910 50 A CB 1.496 20.620 19.000 0.207 0.000 0.946 50 A HN -0.702 7.376 8.150 -0.027 0.055 0.497 51 G N -2.337 106.164 108.800 -0.497 0.000 2.270 51 G HA2 -0.186 3.579 3.960 -0.349 0.000 0.224 51 G HA3 -0.186 3.351 3.960 -0.704 0.000 0.224 51 G C -0.588 173.761 174.900 -0.919 0.000 1.079 51 G CA 0.012 44.724 45.100 -0.646 0.000 0.807 51 G HN -0.225 7.756 8.290 -0.251 0.158 0.492 52 F N -1.347 118.591 119.950 -0.020 0.000 2.931 52 F HA 0.503 5.018 4.527 -0.020 0.000 0.375 52 F C -2.349 173.438 175.800 -0.021 0.000 1.243 52 F CA -3.448 54.537 58.000 -0.025 0.000 1.206 52 F CB 0.955 39.928 39.000 -0.045 0.000 1.643 52 F HN -0.239 7.871 8.300 -0.139 0.106 0.593 53 P HA -0.073 4.377 4.420 0.050 0.000 0.234 53 P C -0.933 176.407 177.300 0.066 0.000 1.167 53 P CA 1.495 64.631 63.100 0.061 0.000 0.763 53 P CB -0.253 31.464 31.700 0.029 0.000 0.835 54 K N -3.971 116.484 120.400 0.091 0.000 2.474 54 K HA 0.101 4.448 4.320 0.044 0.000 0.204 54 K C -0.776 175.850 176.600 0.043 0.000 1.220 54 K CA -0.931 55.391 56.287 0.059 0.000 0.966 54 K CB 1.459 33.990 32.500 0.053 0.000 1.049 54 K HN -0.301 7.954 8.250 0.139 0.078 0.554 55 G N -0.492 108.347 108.800 0.066 0.000 2.663 55 G HA2 -0.229 3.725 3.960 -0.052 0.000 0.686 55 G HA3 -0.229 3.759 3.960 -0.052 -0.059 0.686 55 G C -2.263 172.536 174.900 -0.169 0.000 1.246 55 G CA -0.629 44.442 45.100 -0.047 0.000 0.795 55 G HN -0.660 7.621 8.290 0.157 0.104 0.627 56 V N 0.044 119.719 119.914 -0.399 0.000 2.667 56 V HA 0.230 4.187 4.120 -0.272 0.000 0.308 56 V C -2.470 173.430 176.094 -0.324 0.000 1.048 56 V CA -3.371 58.671 62.300 -0.429 0.000 0.928 56 V CB 3.362 34.732 31.823 -0.755 0.000 1.004 56 V HN -0.374 7.532 8.190 -0.474 0.000 0.444 57 A N 7.290 130.003 122.820 -0.178 0.000 2.375 57 A HA 0.430 4.810 4.320 -0.160 -0.156 0.291 57 A C -2.323 175.250 177.584 -0.018 0.000 1.160 57 A CA -1.531 50.443 52.037 -0.105 0.000 0.747 57 A CB 2.176 21.146 19.000 -0.050 0.000 1.170 57 A HN 0.252 8.224 8.150 -0.137 0.095 0.458 58 V N 6.998 126.935 119.914 0.038 0.000 2.370 58 V HA 0.234 4.547 4.120 0.110 -0.127 0.279 58 V C -1.055 175.107 176.094 0.114 0.000 1.029 58 V CA -0.409 61.967 62.300 0.128 0.000 0.870 58 V CB 1.432 33.413 31.823 0.263 0.000 0.984 58 V HN 0.094 8.281 8.190 -0.005 0.000 0.451 59 V N 8.413 128.386 119.914 0.099 0.000 2.834 59 V HA 0.144 4.429 4.120 0.103 -0.103 0.301 59 V C -0.417 175.730 176.094 0.089 0.000 1.066 59 V CA -0.219 62.138 62.300 0.094 0.000 1.052 59 V CB 1.012 32.881 31.823 0.076 0.000 1.021 59 V HN 0.694 8.827 8.190 0.090 0.111 0.480 60 L N 2.838 124.113 121.223 0.087 0.000 2.448 60 L HA 0.202 4.539 4.340 -0.006 0.000 0.257 60 L C -1.690 175.220 176.870 0.067 0.000 1.504 60 L CA -0.844 54.015 54.840 0.033 0.000 0.852 60 L CB 1.040 43.098 42.059 -0.000 0.000 1.051 60 L HN 0.815 9.040 8.230 0.114 0.074 0.518 61 D N 3.880 124.335 120.400 0.093 0.000 2.356 61 D HA -0.068 4.716 4.640 0.240 0.000 0.272 61 D C -1.688 174.720 176.300 0.181 0.000 1.337 61 D CA 0.329 54.430 54.000 0.168 0.000 0.970 61 D CB 0.213 41.094 40.800 0.136 0.000 1.092 61 D HN -0.032 8.378 8.370 0.067 0.000 0.516 62 L N 3.978 125.350 121.223 0.247 0.000 2.264 62 L HA 0.172 4.595 4.340 0.138 0.000 0.289 62 L C -1.681 175.457 176.870 0.447 0.000 1.044 62 L CA -1.101 53.859 54.840 0.200 0.000 0.807 62 L CB 0.916 42.907 42.059 -0.113 0.000 1.192 62 L HN -0.339 8.088 8.230 0.328 0.000 0.425 63 W N 5.103 126.491 121.300 0.146 0.000 2.296 63 W HA 0.264 5.109 4.660 0.308 0.000 0.316 63 W C -0.634 176.029 176.519 0.241 0.000 1.022 63 W CA -0.635 56.838 57.345 0.214 0.000 1.324 63 W CB 1.663 31.190 29.460 0.110 0.000 1.227 63 W HN 0.846 9.121 8.180 0.351 0.115 0.409 64 H N 6.071 124.983 119.070 -0.264 0.000 2.626 64 H HA -0.456 4.147 4.556 -0.214 -0.175 0.317 64 H C 0.430 175.641 175.328 -0.194 0.000 1.140 64 H CA 1.427 57.327 56.048 -0.246 0.000 1.134 64 H CB -2.679 26.899 29.762 -0.307 0.000 1.486 64 H HN 0.513 8.736 8.280 -0.094 0.000 0.417 65 G N -4.002 104.694 108.800 -0.175 0.000 2.267 65 G HA2 -0.472 2.972 3.960 -0.860 0.000 0.257 65 G HA3 -0.472 3.284 3.960 -0.607 -0.160 0.257 65 G C -1.584 173.013 174.900 -0.505 0.000 0.998 65 G CA 0.412 45.161 45.100 -0.585 0.000 0.620 65 G HN 0.463 8.703 8.290 -0.084 0.000 0.529 66 A N 1.263 124.007 122.820 -0.128 0.000 2.260 66 A HA 0.322 4.594 4.320 -0.079 0.000 0.308 66 A C -0.553 177.077 177.584 0.075 0.000 1.254 66 A CA -1.717 50.308 52.037 -0.020 0.000 0.874 66 A CB 1.132 20.161 19.000 0.047 0.000 1.153 66 A HN -0.043 7.867 8.150 -0.017 0.230 0.527 67 c N 6.017 124.637 118.600 0.033 0.000 2.692 67 c HA -0.115 4.591 4.570 0.039 -0.113 0.409 67 c C 0.412 174.533 174.090 0.052 0.000 1.284 67 c CA 1.009 57.353 56.329 0.024 0.000 1.909 67 c CB -0.321 42.155 42.510 -0.056 0.000 2.713 67 c HN 0.783 9.061 8.230 0.012 -0.041 0.649 68 R N 4.858 125.390 120.500 0.054 0.000 2.320 68 R HA 0.330 4.666 4.340 -0.007 0.000 0.193 68 R C -0.783 175.508 176.300 -0.016 0.000 0.885 68 R CA -0.235 55.876 56.100 0.018 0.000 1.085 68 R CB 2.910 33.233 30.300 0.038 0.000 1.253 68 R HN 0.797 9.099 8.270 0.053 0.000 0.636 69 G N -2.690 106.108 108.800 -0.002 0.000 2.658 69 G HA2 0.062 4.008 3.960 -0.024 0.000 0.301 69 G HA3 0.062 4.016 3.960 -0.011 0.000 0.301 69 G C -3.215 171.685 174.900 -0.000 0.000 1.481 69 G CA 0.472 45.566 45.100 -0.011 0.000 0.931 69 G HN -0.784 7.516 8.290 0.017 0.000 0.573 70 A N 1.023 123.839 122.820 -0.007 0.000 2.386 70 A HA 0.375 4.799 4.320 0.025 -0.089 0.311 70 A C -1.962 175.639 177.584 0.028 0.000 1.068 70 A CA -1.100 50.943 52.037 0.011 0.000 0.743 70 A CB 1.888 20.882 19.000 -0.010 0.000 1.258 70 A HN 0.238 8.379 8.150 -0.014 0.000 0.429 71 K N -0.223 120.205 120.400 0.047 0.000 2.525 71 K HA 0.163 4.511 4.320 0.046 0.000 0.254 71 K C -2.298 174.339 176.600 0.061 0.000 0.934 71 K CA -1.643 54.673 56.287 0.048 0.000 0.802 71 K CB 2.969 35.490 32.500 0.035 0.000 1.295 71 K HN 0.179 8.463 8.250 0.057 0.000 0.433 72 A N 3.094 125.952 122.820 0.062 0.000 2.260 72 A HA 0.636 5.171 4.320 0.063 -0.177 0.314 72 A C -1.216 176.390 177.584 0.036 0.000 1.257 72 A CA -1.086 50.986 52.037 0.059 0.000 0.871 72 A CB 1.088 20.134 19.000 0.077 0.000 1.166 72 A HN 0.384 8.570 8.150 0.059 0.000 0.522 73 V N 4.167 124.091 119.914 0.017 0.000 2.525 73 V HA 0.282 4.414 4.120 0.020 0.000 0.299 73 V C -1.777 174.309 176.094 -0.013 0.000 1.034 73 V CA -1.385 60.921 62.300 0.010 0.000 0.863 73 V CB 3.913 35.745 31.823 0.015 0.000 0.999 73 V HN 0.879 8.968 8.190 0.011 0.108 0.423 74 E N 9.984 130.183 120.200 -0.002 0.000 2.070 74 E HA 0.190 4.617 4.350 -0.062 -0.114 0.282 74 E C -0.235 176.368 176.600 0.005 0.000 1.104 74 E CA 0.137 56.531 56.400 -0.009 0.000 0.876 74 E CB -0.265 29.464 29.700 0.048 0.000 1.055 74 E HN 0.403 8.774 8.360 0.019 0.000 0.401 75 G N 5.448 114.242 108.800 -0.012 0.000 2.246 75 G HA2 -0.223 3.740 3.960 0.004 0.000 0.196 75 G HA3 -0.223 3.744 3.960 0.012 0.000 0.196 75 G C -1.435 173.465 174.900 0.000 0.000 1.180 75 G CA -0.389 44.712 45.100 0.002 0.000 1.291 75 G HN -0.200 8.067 8.290 -0.038 0.000 0.508 76 E N 3.387 123.591 120.200 0.008 0.000 2.105 76 E HA 0.161 4.518 4.350 0.011 0.000 0.285 76 E C -0.775 175.832 176.600 0.012 0.000 1.055 76 E CA -0.743 55.663 56.400 0.010 0.000 0.843 76 E CB -0.221 29.487 29.700 0.012 0.000 1.067 76 E HN 0.214 8.581 8.360 0.011 0.000 0.398 77 A N 5.703 128.531 122.820 0.014 0.000 2.806 77 A HA 0.234 4.565 4.320 0.018 0.000 0.254 77 A C -1.592 176.007 177.584 0.025 0.000 1.437 77 A CA -0.666 51.383 52.037 0.020 0.000 0.903 77 A CB 1.812 20.825 19.000 0.021 0.000 1.609 77 A HN 0.249 8.407 8.150 0.014 0.000 0.505 78 E N -1.307 118.913 120.200 0.033 0.000 2.313 78 E HA 0.116 4.482 4.350 0.027 0.000 0.280 78 E C -2.243 174.386 176.600 0.050 0.000 0.898 78 E CA 0.240 56.660 56.400 0.033 0.000 0.803 78 E CB 1.777 31.492 29.700 0.025 0.000 1.286 78 E HN 0.250 8.633 8.360 0.038 0.000 0.401 79 A N 3.231 126.081 122.820 0.050 0.000 2.594 79 A HA 0.176 4.547 4.320 0.086 0.000 0.296 79 A C -1.934 175.664 177.584 0.024 0.000 1.056 79 A CA -0.534 51.550 52.037 0.079 0.000 0.693 79 A CB 2.800 21.882 19.000 0.136 0.000 1.278 79 A HN -0.066 8.103 8.150 0.032 0.000 0.408 80 D N -0.626 119.769 120.400 -0.007 0.000 2.263 80 D HA -0.184 4.282 4.640 -0.291 0.000 0.208 80 D C -0.510 175.403 176.300 -0.645 0.000 0.971 80 D CA 2.878 56.690 54.000 -0.313 0.000 0.867 80 D CB 0.872 41.476 40.800 -0.326 0.000 0.929 80 D HN -0.074 8.348 8.370 0.086 0.000 0.492 81 F N -3.849 116.196 119.950 0.158 0.000 2.828 81 F HA 0.199 4.816 4.527 0.150 0.000 0.355 81 F C -2.114 173.784 175.800 0.163 0.000 1.200 81 F CA -0.966 57.141 58.000 0.179 0.000 1.062 81 F CB 2.211 41.370 39.000 0.267 0.000 1.351 81 F HN -0.839 7.564 8.300 0.246 0.045 0.504 82 V N 4.046 124.111 119.914 0.252 0.000 2.398 82 V HA 0.428 4.845 4.120 0.205 -0.174 0.286 82 V C -1.417 174.812 176.094 0.224 0.000 1.026 82 V CA -0.668 61.752 62.300 0.200 0.000 0.868 82 V CB 1.734 33.630 31.823 0.122 0.000 0.982 82 V HN 0.386 8.693 8.190 0.196 0.000 0.443 83 I N 7.164 127.894 120.570 0.266 0.000 2.389 83 I HA 0.449 4.954 4.170 0.264 -0.176 0.288 83 I C -1.840 174.531 176.117 0.423 0.000 0.999 83 I CA -1.253 60.255 61.300 0.346 0.000 1.129 83 I CB 2.497 40.787 38.000 0.483 0.000 1.288 83 I HN 0.594 8.951 8.210 0.245 0.000 0.444 84 E N 8.627 129.010 120.200 0.305 0.000 2.171 84 E HA 0.390 5.179 4.350 0.383 -0.209 0.271 84 E C -2.180 174.559 176.600 0.231 0.000 0.916 84 E CA -2.258 54.317 56.400 0.291 0.000 0.774 84 E CB 3.353 33.140 29.700 0.144 0.000 1.128 84 E HN 0.058 8.549 8.360 0.218 0.000 0.403 85 A N 3.981 126.994 122.820 0.321 0.000 2.586 85 A HA 0.297 4.591 4.320 -0.044 0.000 0.290 85 A C -2.402 175.202 177.584 0.033 0.000 1.086 85 A CA -0.827 51.187 52.037 -0.037 0.000 0.665 85 A CB 2.945 21.606 19.000 -0.566 0.000 1.279 85 A HN -0.310 8.216 8.150 0.627 0.000 0.423 86 D N -0.572 119.786 120.400 -0.070 0.000 2.443 86 D HA -0.085 4.579 4.640 0.039 0.000 0.239 86 D C 1.277 177.619 176.300 0.071 0.000 1.136 86 D CA 1.235 55.236 54.000 0.001 0.000 0.879 86 D CB 0.536 41.316 40.800 -0.032 0.000 1.195 86 D HN 0.375 8.666 8.370 -0.132 0.000 0.443 87 L N 4.599 125.892 121.223 0.116 0.000 2.129 87 L HA -0.378 4.101 4.340 0.232 0.000 0.212 87 L C 0.987 177.935 176.870 0.130 0.000 1.087 87 L CA 3.451 58.376 54.840 0.142 0.000 0.757 87 L CB -0.079 42.023 42.059 0.072 0.000 0.896 87 L HN 0.507 8.784 8.230 0.079 0.000 0.434 88 A N -4.151 118.706 122.820 0.062 0.000 1.902 88 A HA -0.204 4.147 4.320 0.051 0.000 0.217 88 A C 2.164 179.757 177.584 0.015 0.000 1.181 88 A CA 3.324 55.383 52.037 0.036 0.000 0.623 88 A CB -1.139 17.867 19.000 0.011 0.000 0.818 88 A HN 0.298 8.455 8.150 0.045 0.019 0.443 89 T N 1.265 115.790 114.554 -0.049 0.000 2.904 89 T HA -0.174 4.117 4.350 -0.098 0.000 0.267 89 T C 1.861 176.487 174.700 -0.123 0.000 1.059 89 T CA 3.412 65.427 62.100 -0.142 0.000 1.137 89 T CB -0.336 68.362 68.868 -0.283 0.000 0.879 89 T HN -0.525 7.587 8.240 -0.058 0.093 0.467 90 W N 1.111 122.411 121.300 -0.000 0.000 2.388 90 W HA -0.299 4.387 4.660 0.043 0.000 0.294 90 W C 1.733 178.279 176.519 0.046 0.000 1.212 90 W CA 2.562 59.929 57.345 0.036 0.000 1.271 90 W CB -0.188 29.290 29.460 0.030 0.000 1.126 90 W HN -0.258 7.860 8.180 0.076 0.108 0.535 91 Q N -2.102 117.851 119.800 0.255 0.000 2.020 91 Q HA -0.458 3.967 4.340 0.141 0.000 0.202 91 Q C 2.141 178.195 176.000 0.091 0.000 0.982 91 Q CA 3.778 59.667 55.803 0.143 0.000 0.838 91 Q CB -0.343 28.452 28.738 0.095 0.000 0.899 91 Q HN -0.147 8.259 8.270 0.227 0.000 0.423 92 E N -0.751 119.486 120.200 0.061 0.000 2.082 92 E HA -0.380 3.985 4.350 0.024 0.000 0.215 92 E C 3.024 179.648 176.600 0.040 0.000 1.048 92 E CA 2.788 59.206 56.400 0.031 0.000 0.869 92 E CB -0.488 29.213 29.700 0.002 0.000 0.773 92 E HN -0.713 7.681 8.360 0.056 0.000 0.466 93 V N 0.160 120.110 119.914 0.060 0.000 2.250 93 V HA -0.426 3.822 4.120 0.042 -0.102 0.250 93 V C 2.723 178.855 176.094 0.063 0.000 1.060 93 V CA 3.545 65.889 62.300 0.073 0.000 1.030 93 V CB -0.327 31.580 31.823 0.141 0.000 0.643 93 V HN -0.739 7.487 8.190 0.061 0.000 0.445 94 L N -1.601 119.667 121.223 0.075 0.000 2.079 94 L HA -0.301 4.047 4.340 0.013 0.000 0.210 94 L C 1.444 178.322 176.870 0.013 0.000 1.081 94 L CA 2.612 57.467 54.840 0.024 0.000 0.752 94 L CB -1.060 40.988 42.059 -0.019 0.000 0.896 94 L HN -0.627 7.675 8.230 0.120 0.000 0.433 95 E N -5.777 114.435 120.200 0.020 0.000 2.401 95 E HA -0.174 4.182 4.350 0.009 0.000 0.199 95 E C 1.284 177.889 176.600 0.009 0.000 1.023 95 E CA 1.341 57.749 56.400 0.013 0.000 0.859 95 E CB 0.584 30.293 29.700 0.015 0.000 0.780 95 E HN 0.053 8.328 8.360 0.032 0.105 0.523 96 G N -3.036 105.770 108.800 0.010 0.000 2.195 96 G HA2 -0.373 3.629 3.960 0.005 0.000 0.246 96 G HA3 -0.373 3.588 3.960 0.002 0.000 0.246 96 G C 0.565 175.468 174.900 0.005 0.000 0.984 96 G CA 1.096 46.199 45.100 0.006 0.000 0.633 96 G HN 0.133 8.227 8.290 0.017 0.206 0.525 97 R N -1.642 118.862 120.500 0.006 0.000 2.153 97 R HA 0.035 4.376 4.340 0.002 0.000 0.218 97 R C -0.216 176.084 176.300 0.001 0.000 1.072 97 R CA 0.928 57.030 56.100 0.003 0.000 0.990 97 R CB 0.741 31.043 30.300 0.002 0.000 0.889 97 R HN -0.235 7.953 8.270 0.009 0.088 0.452 98 L N -2.414 118.811 121.223 0.004 0.000 2.298 98 L HA 0.437 4.772 4.340 -0.008 0.000 0.268 98 L C -0.504 176.370 176.870 0.006 0.000 1.010 98 L CA -1.658 53.180 54.840 -0.002 0.000 0.812 98 L CB 2.439 44.491 42.059 -0.012 0.000 1.331 98 L HN -0.796 7.418 8.230 0.010 0.022 0.450 99 E N -0.727 119.473 120.200 -0.000 0.000 2.277 99 E HA 0.394 4.758 4.350 0.022 0.000 0.266 99 E C -1.271 175.338 176.600 0.016 0.000 0.901 99 E CA -2.250 54.157 56.400 0.012 0.000 0.782 99 E CB 1.528 31.232 29.700 0.007 0.000 1.228 99 E HN 0.294 8.645 8.360 -0.014 0.000 0.424 100 P HA -0.084 4.402 4.420 0.110 0.000 0.214 100 P C 0.577 177.906 177.300 0.048 0.000 1.162 100 P CA 2.302 65.455 63.100 0.090 0.000 0.874 100 P CB 0.441 32.222 31.700 0.134 0.000 0.784 101 L N -1.849 119.399 121.223 0.042 0.000 2.068 101 L HA -0.254 4.114 4.340 0.046 0.000 0.204 101 L C 2.176 179.052 176.870 0.011 0.000 1.076 101 L CA 3.025 57.886 54.840 0.035 0.000 0.753 101 L CB -0.467 41.617 42.059 0.040 0.000 0.910 101 L HN 0.049 8.304 8.230 0.042 0.000 0.439 102 S N -1.780 113.922 115.700 0.004 0.000 2.400 102 S HA -0.395 4.072 4.470 -0.004 0.000 0.232 102 S C 1.487 176.071 174.600 -0.027 0.000 1.025 102 S CA 3.702 61.897 58.200 -0.008 0.000 0.993 102 S CB -0.380 62.816 63.200 -0.007 0.000 0.808 102 S HN 0.030 8.346 8.310 0.010 0.000 0.478 103 A N 1.113 123.905 122.820 -0.046 0.000 1.872 103 A HA -0.157 4.114 4.320 -0.082 0.000 0.214 103 A C 1.351 178.878 177.584 -0.096 0.000 1.187 103 A CA 2.969 54.951 52.037 -0.091 0.000 0.614 103 A CB -0.737 18.172 19.000 -0.152 0.000 0.826 103 A HN -0.543 7.560 8.150 -0.035 0.027 0.442 104 L N -3.833 117.345 121.223 -0.076 0.000 2.201 104 L HA -0.261 4.113 4.340 -0.080 -0.082 0.212 104 L C 1.728 178.586 176.870 -0.020 0.000 1.105 104 L CA 2.845 57.656 54.840 -0.049 0.000 0.775 104 L CB -0.214 41.845 42.059 -0.001 0.000 0.913 104 L HN -0.846 7.348 8.230 -0.060 0.000 0.440 105 M N -3.103 116.489 119.600 -0.014 0.000 2.287 105 M HA -0.240 4.243 4.480 0.004 0.000 0.266 105 M C 1.856 178.148 176.300 -0.014 0.000 1.079 105 M CA 2.436 57.733 55.300 -0.004 0.000 1.146 105 M CB 0.021 32.623 32.600 0.002 0.000 1.374 105 M HN -0.067 8.088 8.290 -0.017 0.125 0.435 106 R N -4.033 116.452 120.500 -0.025 0.000 2.189 106 R HA -0.124 4.204 4.340 -0.020 0.000 0.223 106 R C 0.986 177.267 176.300 -0.032 0.000 1.092 106 R CA 0.949 57.033 56.100 -0.027 0.000 0.989 106 R CB 0.680 30.959 30.300 -0.034 0.000 0.876 106 R HN -0.194 7.958 8.270 -0.031 0.100 0.457 107 G N -3.699 105.077 108.800 -0.039 0.000 2.175 107 G HA2 -0.327 3.614 3.960 -0.032 0.000 0.182 107 G HA3 -0.327 3.614 3.960 -0.033 0.000 0.182 107 G C 0.095 174.957 174.900 -0.063 0.000 1.003 107 G CA -0.046 45.030 45.100 -0.040 0.000 0.666 107 G HN -0.491 7.736 8.290 -0.044 0.037 0.506 108 L N -1.409 119.759 121.223 -0.091 0.000 2.034 108 L HA 0.003 4.275 4.340 -0.113 0.000 0.203 108 L C 0.318 177.078 176.870 -0.184 0.000 1.074 108 L CA 1.982 56.741 54.840 -0.136 0.000 0.748 108 L CB 0.323 42.284 42.059 -0.162 0.000 0.905 108 L HN 0.041 8.220 8.230 -0.086 0.000 0.439 109 L N -5.433 115.663 121.223 -0.213 0.000 2.567 109 L HA -0.002 4.156 4.340 -0.303 0.000 0.238 109 L C -0.968 175.848 176.870 -0.089 0.000 1.168 109 L CA -0.893 53.805 54.840 -0.238 0.000 0.817 109 L CB 1.469 43.334 42.059 -0.323 0.000 1.409 109 L HN -0.980 7.019 8.230 -0.186 0.119 0.502 110 E N -2.913 117.274 120.200 -0.021 0.000 2.415 110 E HA 0.133 4.500 4.350 0.029 0.000 0.302 110 E C -2.058 174.598 176.600 0.094 0.000 0.907 110 E CA -0.664 55.756 56.400 0.034 0.000 0.798 110 E CB 3.468 33.182 29.700 0.023 0.000 1.315 110 E HN -0.151 8.203 8.360 -0.010 0.000 0.396 111 L N 7.537 128.827 121.223 0.112 0.000 2.278 111 L HA 0.191 4.806 4.340 0.189 -0.162 0.287 111 L C -0.050 176.895 176.870 0.125 0.000 1.072 111 L CA 0.125 55.059 54.840 0.157 0.000 0.819 111 L CB 0.182 42.358 42.059 0.196 0.000 1.176 111 L HN 0.475 8.761 8.230 0.093 0.000 0.435 112 K N 6.150 126.622 120.400 0.120 0.000 2.098 112 K HA -0.049 4.313 4.320 0.070 0.000 0.203 112 K C 0.894 177.536 176.600 0.070 0.000 1.051 112 K CA 1.990 58.327 56.287 0.083 0.000 0.957 112 K CB 0.581 33.125 32.500 0.074 0.000 0.738 112 K HN 0.624 8.959 8.250 0.142 0.000 0.447 113 K N -2.483 117.964 120.400 0.079 0.000 2.720 113 K HA 0.111 4.435 4.320 0.006 0.000 0.281 113 K C 0.307 176.920 176.600 0.021 0.000 1.019 113 K CA -1.114 55.188 56.287 0.024 0.000 1.088 113 K CB 1.396 33.891 32.500 -0.009 0.000 1.449 113 K HN -0.772 7.545 8.250 0.111 0.000 0.542 114 G N -1.580 107.125 108.800 -0.157 0.000 2.551 114 G HA2 -0.326 3.345 3.960 -0.421 0.000 0.383 114 G HA3 -0.326 3.375 3.960 -0.520 -0.053 0.383 114 G C -1.217 173.738 174.900 0.092 0.000 1.370 114 G CA 0.994 45.937 45.100 -0.261 0.000 0.940 114 G HN -0.335 7.822 8.290 -0.221 0.000 0.524 115 T N -1.926 112.828 114.554 0.335 0.000 2.802 115 T HA 0.119 4.581 4.350 0.187 0.000 0.311 115 T C 0.031 174.904 174.700 0.288 0.000 1.405 115 T CA -1.113 61.138 62.100 0.251 0.000 1.016 115 T CB 0.975 69.938 68.868 0.158 0.000 1.352 115 T HN -0.173 8.476 8.240 0.682 0.000 0.498 116 I N 4.870 125.545 120.570 0.176 0.000 2.617 116 I HA -0.080 4.181 4.170 0.152 0.000 0.256 116 I C 0.517 176.696 176.117 0.103 0.000 1.167 116 I CA 1.564 62.945 61.300 0.134 0.000 1.469 116 I CB 0.280 38.335 38.000 0.091 0.000 1.098 116 I HN 0.499 8.793 8.210 0.140 0.000 0.436 117 A N 0.166 123.042 122.820 0.094 0.000 2.178 117 A HA -0.227 4.112 4.320 0.032 0.000 0.218 117 A C 0.331 177.945 177.584 0.049 0.000 1.157 117 A CA 2.335 54.405 52.037 0.056 0.000 0.689 117 A CB -0.749 18.279 19.000 0.047 0.000 0.787 117 A HN -0.322 7.867 8.150 0.103 0.024 0.465 118 A N -3.209 119.680 122.820 0.116 0.000 2.147 118 A HA 0.061 4.413 4.320 0.054 0.000 0.211 118 A C 0.942 178.581 177.584 0.091 0.000 1.160 118 A CA 1.272 53.382 52.037 0.122 0.000 0.781 118 A CB 0.634 19.816 19.000 0.303 0.000 0.842 118 A HN -0.548 7.526 8.150 0.170 0.178 0.475 119 L N -3.244 118.037 121.223 0.097 0.000 2.554 119 L HA -0.142 4.388 4.340 0.318 0.000 0.226 119 L C 0.439 177.318 176.870 0.016 0.000 1.137 119 L CA 0.508 55.429 54.840 0.134 0.000 0.863 119 L CB -0.578 41.550 42.059 0.115 0.000 0.985 119 L HN -0.222 7.898 8.230 0.098 0.169 0.451 120 A N -0.321 122.463 122.820 -0.060 0.000 1.849 120 A HA -0.289 4.005 4.320 -0.042 0.000 0.217 120 A C 0.142 177.631 177.584 -0.158 0.000 1.202 120 A CA 3.556 55.539 52.037 -0.090 0.000 0.629 120 A CB -2.411 16.534 19.000 -0.092 0.000 0.834 120 A HN -0.184 7.876 8.150 -0.043 0.065 0.447 121 P HA -0.101 4.177 4.420 -0.236 0.000 0.221 121 P C -0.603 176.505 177.300 -0.320 0.000 1.150 121 P CA 1.380 64.223 63.100 -0.429 0.000 0.800 121 P CB 0.045 31.311 31.700 -0.724 0.000 0.787 122 Y N -3.414 116.937 120.300 0.085 0.000 2.883 122 Y HA 0.091 4.703 4.550 0.103 0.000 0.385 122 Y C -0.710 175.229 175.900 0.066 0.000 1.067 122 Y CA -2.271 55.901 58.100 0.119 0.000 1.682 122 Y CB -2.194 36.438 38.460 0.287 0.000 1.606 122 Y HN -0.457 7.419 8.280 -0.487 0.112 0.508 123 A N -0.353 122.533 122.820 0.110 0.000 2.044 123 A HA 0.062 4.430 4.320 0.080 0.000 0.213 123 A C 0.411 178.032 177.584 0.062 0.000 1.169 123 A CA 1.043 53.122 52.037 0.071 0.000 0.724 123 A CB 0.834 19.853 19.000 0.031 0.000 0.840 123 A HN -0.486 7.630 8.150 0.062 0.072 0.463 124 Q N -1.829 118.012 119.800 0.069 0.000 2.226 124 Q HA -0.064 4.300 4.340 0.041 0.000 0.199 124 Q C 1.979 178.019 176.000 0.067 0.000 0.945 124 Q CA 1.687 57.523 55.803 0.056 0.000 0.861 124 Q CB 0.529 29.297 28.738 0.050 0.000 0.953 124 Q HN 0.165 8.482 8.270 0.080 0.000 0.490 125 A N -0.246 122.637 122.820 0.105 0.000 2.054 125 A HA -0.475 3.926 4.320 0.136 0.000 0.223 125 A C 0.967 178.576 177.584 0.042 0.000 1.169 125 A CA 2.909 55.016 52.037 0.117 0.000 0.655 125 A CB -0.783 18.313 19.000 0.161 0.000 0.812 125 A HN 0.523 8.752 8.150 0.133 0.000 0.462 126 A N -3.624 119.205 122.820 0.016 0.000 1.883 126 A HA -0.507 3.772 4.320 -0.068 0.000 0.217 126 A C 1.669 179.231 177.584 -0.037 0.000 1.186 126 A CA 2.801 54.823 52.037 -0.025 0.000 0.624 126 A CB -1.028 17.977 19.000 0.007 0.000 0.822 126 A HN -0.107 8.017 8.150 0.046 0.054 0.444 127 Q N -3.267 116.528 119.800 -0.008 0.000 2.197 127 Q HA -0.413 3.921 4.340 -0.011 0.000 0.211 127 Q C 2.737 178.714 176.000 -0.038 0.000 0.993 127 Q CA 3.466 59.262 55.803 -0.011 0.000 0.883 127 Q CB -0.562 28.181 28.738 0.008 0.000 0.916 127 Q HN 0.070 8.262 8.270 0.011 0.085 0.418 128 E N -1.039 119.129 120.200 -0.053 0.000 2.046 128 E HA -0.258 4.060 4.350 -0.053 0.000 0.190 128 E C 2.259 178.664 176.600 -0.324 0.000 0.982 128 E CA 2.436 58.769 56.400 -0.112 0.000 0.800 128 E CB -0.530 29.192 29.700 0.037 0.000 0.756 128 E HN -0.592 7.635 8.360 -0.020 0.122 0.449 129 L N 0.148 121.117 121.223 -0.423 0.000 1.970 129 L HA -0.394 3.519 4.340 -0.712 0.000 0.212 129 L C 2.127 178.944 176.870 -0.087 0.000 1.071 129 L CA 3.800 58.405 54.840 -0.391 0.000 0.751 129 L CB -0.213 41.695 42.059 -0.252 0.000 0.889 129 L HN -0.865 7.100 8.230 -0.314 0.077 0.432 130 V N -1.818 118.056 119.914 -0.067 0.000 2.282 130 V HA -0.649 3.425 4.120 -0.077 0.000 0.249 130 V C 1.074 177.124 176.094 -0.074 0.000 1.057 130 V CA 4.201 66.466 62.300 -0.057 0.000 1.032 130 V CB -0.140 31.670 31.823 -0.022 0.000 0.645 130 V HN -0.037 8.109 8.190 -0.073 0.000 0.447 131 K N -0.872 119.490 120.400 -0.064 0.000 2.015 131 K HA -0.393 3.905 4.320 -0.036 0.000 0.220 131 K C 2.357 178.926 176.600 -0.051 0.000 1.055 131 K CA 3.025 59.283 56.287 -0.049 0.000 0.951 131 K CB -0.511 31.964 32.500 -0.041 0.000 0.725 131 K HN -0.753 7.456 8.250 -0.069 0.000 0.449 132 V N -1.534 118.352 119.914 -0.046 0.000 2.332 132 V HA -0.479 3.629 4.120 -0.020 0.000 0.248 132 V C 1.581 177.635 176.094 -0.065 0.000 1.055 132 V CA 4.098 66.390 62.300 -0.013 0.000 1.038 132 V CB -0.425 31.417 31.823 0.032 0.000 0.651 132 V HN -0.717 7.431 8.190 -0.070 0.000 0.450 133 A N -0.434 122.267 122.820 -0.197 0.000 1.940 133 A HA -0.501 3.045 4.320 -1.289 0.000 0.221 133 A C 1.934 179.371 177.584 -0.245 0.000 1.190 133 A CA 3.229 54.871 52.037 -0.658 0.000 0.647 133 A CB -0.739 17.838 19.000 -0.706 0.000 0.821 133 A HN 0.034 8.076 8.150 -0.079 0.061 0.457 134 R N -3.543 116.888 120.500 -0.115 0.000 2.066 134 R HA -0.271 4.066 4.340 -0.005 0.000 0.232 134 R C 2.528 178.810 176.300 -0.030 0.000 1.131 134 R CA 3.077 59.154 56.100 -0.038 0.000 0.955 134 R CB -0.054 30.230 30.300 -0.027 0.000 0.851 134 R HN -0.597 7.593 8.270 -0.114 0.012 0.432 135 E N -1.793 118.381 120.200 -0.043 0.000 2.108 135 E HA -0.313 4.025 4.350 -0.019 0.000 0.203 135 E C 1.618 178.195 176.600 -0.038 0.000 1.022 135 E CA 2.635 59.015 56.400 -0.033 0.000 0.823 135 E CB -0.010 29.671 29.700 -0.031 0.000 0.744 135 E HN -0.806 7.453 8.360 -0.051 0.070 0.456 136 V N -2.091 117.774 119.914 -0.082 0.000 2.255 136 V HA -0.335 3.733 4.120 -0.087 0.000 0.247 136 V C 0.148 176.239 176.094 -0.006 0.000 1.051 136 V CA 2.833 65.069 62.300 -0.108 0.000 1.018 136 V CB 0.253 31.880 31.823 -0.327 0.000 0.641 136 V HN -0.712 7.412 8.190 -0.113 -0.001 0.445 137 A N -1.531 121.335 122.820 0.077 0.000 2.545 137 A HA -0.225 4.217 4.320 0.202 0.000 0.253 137 A C -1.406 176.216 177.584 0.062 0.000 1.074 137 A CA 1.484 53.605 52.037 0.139 0.000 0.760 137 A CB -0.043 19.048 19.000 0.151 0.000 1.005 137 A HN -0.774 7.412 8.150 0.060 0.000 0.506 138 S N 1.053 116.788 115.700 0.058 0.000 3.324 138 S HA 0.061 4.759 4.470 0.028 -0.211 0.229 138 S C -0.638 173.982 174.600 0.033 0.000 1.043 138 S CA 0.491 58.711 58.200 0.034 0.000 1.107 138 S CB 1.388 64.602 63.200 0.023 0.000 1.057 138 S HN -0.108 8.249 8.310 0.079 0.000 0.418 139 G N 2.489 111.314 108.800 0.042 0.000 2.733 139 G HA2 0.066 4.049 3.960 0.039 0.000 0.223 139 G HA3 0.066 4.043 3.960 0.028 0.000 0.223 139 G C -1.795 173.128 174.900 0.038 0.000 3.546 139 G CA 0.158 45.279 45.100 0.036 0.000 0.654 139 G HN 0.073 8.394 8.290 0.051 0.000 0.432 140 P HA 0.059 4.503 4.420 0.041 0.000 0.216 140 P C -1.100 176.223 177.300 0.038 0.000 1.153 140 P CA 0.872 64.001 63.100 0.048 0.000 0.844 140 P CB 0.759 32.501 31.700 0.070 0.000 0.787 141 S N -3.988 111.734 115.700 0.038 0.000 2.542 141 S HA 0.007 4.493 4.470 0.025 0.000 0.276 141 S C -0.317 174.299 174.600 0.027 0.000 1.148 141 S CA -1.100 57.118 58.200 0.030 0.000 0.886 141 S CB 1.025 64.244 63.200 0.032 0.000 1.109 141 S HN -0.886 7.449 8.310 0.042 0.000 0.458 142 S N 2.061 117.773 115.700 0.021 0.000 2.381 142 S HA -0.195 4.286 4.470 0.017 0.000 0.230 142 S C 0.230 174.841 174.600 0.018 0.000 1.052 142 S CA 1.315 59.526 58.200 0.017 0.000 1.068 142 S CB 0.095 63.303 63.200 0.013 0.000 0.918 142 S HN 0.370 8.692 8.310 0.019 0.000 0.448 143 G N 0.000 108.811 108.800 0.019 0.000 5.446 143 G HA2 0.000 nan 3.960 nan 0.000 0.244 143 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 143 G CA 0.000 45.111 45.100 0.018 0.000 0.502 143 G HN 0.000 8.302 8.290 0.019 -0.001 0.925