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 2jvz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTVQEIMIPA GKAGLVIGKG GETIKQLQER AGVKMILIQD GSQNTNVDKP DATA SEQUENCE LRIIGDPYKV QQACEMVMDI LRERDQGGFG DRNEYGSRIG GGIDVPVPRH DATA SEQUENCE SVGVVIGRSG EMIKKIQNDA GVRIQFKQDD GTGPEKIAHI MGPPDRCEHA DATA SEQUENCE ARIINDLLQS LRSG 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 3.951 3.960 -0.014 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 T N 4.789 119.332 114.554 -0.018 0.000 2.814 2 T HA 0.144 4.488 4.350 -0.010 0.000 0.297 2 T C -0.775 173.913 174.700 -0.021 0.000 0.956 2 T CA 0.708 62.797 62.100 -0.017 0.000 1.123 2 T CB 0.446 69.301 68.868 -0.022 0.000 0.902 2 T HN -0.148 8.077 8.240 -0.024 0.000 0.528 3 V N 2.533 122.439 119.914 -0.013 0.000 2.482 3 V HA 0.915 5.368 4.120 -0.016 -0.343 0.295 3 V C -1.292 174.797 176.094 -0.007 0.000 1.026 3 V CA -3.001 59.292 62.300 -0.012 0.000 0.856 3 V CB 1.184 33.002 31.823 -0.009 0.000 1.001 3 V HN 0.195 8.380 8.190 -0.009 0.000 0.424 4 Q N 6.759 126.555 119.800 -0.007 0.000 2.342 4 Q HA 0.337 4.676 4.340 -0.001 0.000 0.267 4 Q C -1.016 174.984 176.000 -0.001 0.000 1.038 4 Q CA -1.382 54.419 55.803 -0.003 0.000 0.832 4 Q CB 2.921 31.658 28.738 -0.001 0.000 1.323 4 Q HN -0.079 8.185 8.270 -0.011 0.000 0.448 5 E N 2.654 122.855 120.200 0.001 0.000 2.179 5 E HA 0.963 5.653 4.350 0.002 -0.339 0.275 5 E C -0.814 175.789 176.600 0.005 0.000 0.945 5 E CA -1.171 55.230 56.400 0.002 0.000 0.792 5 E CB 2.181 31.882 29.700 0.002 0.000 1.125 5 E HN 0.211 8.572 8.360 0.002 0.000 0.397 6 I N 3.420 123.994 120.570 0.006 0.000 2.646 6 I HA 0.323 4.498 4.170 0.008 0.000 0.299 6 I C -1.526 174.595 176.117 0.007 0.000 1.036 6 I CA -1.135 60.170 61.300 0.008 0.000 1.074 6 I CB 3.834 41.841 38.000 0.011 0.000 1.258 6 I HN -0.004 8.209 8.210 0.005 0.000 0.430 7 M N 3.063 122.668 119.600 0.008 0.000 2.180 7 M HA 0.436 5.094 4.480 0.006 -0.174 0.350 7 M C -0.624 175.681 176.300 0.008 0.000 1.125 7 M CA -0.699 54.605 55.300 0.007 0.000 1.031 7 M CB 0.919 33.523 32.600 0.006 0.000 1.623 7 M HN 0.015 8.310 8.290 0.009 0.000 0.451 8 I N 5.725 126.299 120.570 0.007 0.000 2.330 8 I HA 0.365 4.540 4.170 0.008 0.000 0.286 8 I C -2.835 173.285 176.117 0.005 0.000 1.025 8 I CA -3.293 58.011 61.300 0.007 0.000 1.197 8 I CB 0.496 38.500 38.000 0.007 0.000 1.358 8 I HN 1.012 9.104 8.210 0.006 0.121 0.467 9 P HA 0.130 4.836 4.420 0.003 -0.284 0.274 9 P C -1.725 175.576 177.300 0.002 0.000 1.231 9 P CA -1.194 61.908 63.100 0.003 0.000 0.790 9 P CB 0.355 32.057 31.700 0.003 0.000 0.951 10 A N 2.407 125.228 122.820 0.001 0.000 2.524 10 A HA -0.257 4.063 4.320 0.000 0.000 0.250 10 A C 0.760 178.343 177.584 -0.001 0.000 1.078 10 A CA 1.541 53.578 52.037 -0.000 0.000 0.761 10 A CB -0.633 18.367 19.000 -0.000 0.000 1.012 10 A HN 0.403 8.554 8.150 0.001 0.000 0.500 11 G N 3.342 112.141 108.800 -0.002 0.000 2.253 11 G HA2 -0.146 3.810 3.960 -0.006 0.000 0.209 11 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.209 11 G C -0.043 174.854 174.900 -0.004 0.000 0.997 11 G CA 0.009 45.106 45.100 -0.004 0.000 0.640 11 G HN 0.164 8.453 8.290 -0.002 0.000 0.496 12 K N -0.505 119.894 120.400 -0.001 0.000 2.387 12 K HA 0.337 4.656 4.320 -0.002 0.000 0.203 12 K C 0.156 176.757 176.600 0.002 0.000 1.030 12 K CA -1.239 55.049 56.287 0.000 0.000 1.099 12 K CB 0.126 32.629 32.500 0.005 0.000 0.863 12 K HN -0.092 8.083 8.250 -0.000 0.075 0.529 13 A N 1.646 124.466 122.820 0.000 0.000 1.902 13 A HA -0.145 4.177 4.320 0.003 0.000 0.217 13 A C 1.984 179.569 177.584 0.001 0.000 1.181 13 A CA 3.172 55.210 52.037 0.001 0.000 0.623 13 A CB -0.983 18.017 19.000 -0.000 0.000 0.818 13 A HN 0.380 8.459 8.150 -0.001 0.071 0.443 14 G N -4.607 104.191 108.800 -0.003 0.000 2.509 14 G HA2 -0.123 3.938 3.960 -0.002 0.000 0.218 14 G HA3 -0.123 3.832 3.960 -0.008 0.000 0.218 14 G C 1.398 176.297 174.900 -0.001 0.000 1.124 14 G CA 1.485 46.582 45.100 -0.004 0.000 0.776 14 G HN 0.525 8.812 8.290 -0.004 0.000 0.547 15 L N 1.157 122.380 121.223 0.002 0.000 2.121 15 L HA -0.111 4.235 4.340 0.009 0.000 0.200 15 L C 2.097 178.978 176.870 0.018 0.000 1.077 15 L CA 2.220 57.067 54.840 0.010 0.000 0.766 15 L CB 0.302 42.368 42.059 0.012 0.000 0.931 15 L HN -0.615 7.431 8.230 0.001 0.184 0.452 16 V N -2.401 117.522 119.914 0.015 0.000 2.379 16 V HA -0.390 3.742 4.120 0.020 0.000 0.243 16 V C 1.067 177.168 176.094 0.011 0.000 1.035 16 V CA 4.187 66.496 62.300 0.015 0.000 1.035 16 V CB 0.731 32.562 31.823 0.013 0.000 0.673 16 V HN -0.053 8.144 8.190 0.011 0.000 0.457 17 I N -8.784 111.791 120.570 0.008 0.000 3.035 17 I HA 0.154 4.329 4.170 0.007 0.000 0.271 17 I C 0.841 176.962 176.117 0.007 0.000 1.190 17 I CA 0.393 61.697 61.300 0.007 0.000 1.472 17 I CB 1.104 39.106 38.000 0.005 0.000 1.116 17 I HN -0.645 7.569 8.210 0.007 0.000 0.443 18 G N -0.412 108.392 108.800 0.006 0.000 2.165 18 G HA2 -0.403 3.776 3.960 0.005 0.000 0.226 18 G HA3 -0.403 3.647 3.960 0.007 -0.087 0.226 18 G C -0.333 174.568 174.900 0.002 0.000 1.035 18 G CA -0.094 45.009 45.100 0.005 0.000 0.744 18 G HN 0.208 8.502 8.290 0.006 0.000 0.501 19 K N -3.106 117.295 120.400 0.001 0.000 3.088 19 K HA -0.391 3.929 4.320 -0.000 0.000 0.273 19 K C -0.368 176.233 176.600 0.001 0.000 1.111 19 K CA 0.934 57.221 56.287 -0.000 0.000 0.803 19 K CB -2.171 30.328 32.500 -0.002 0.000 1.226 19 K HN -0.033 8.110 8.250 0.001 0.108 0.485 20 G N -5.580 103.222 108.800 0.002 0.000 3.617 20 G HA2 -0.089 3.873 3.960 0.002 0.000 0.217 20 G HA3 -0.089 3.873 3.960 0.002 0.000 0.217 20 G C -0.721 174.181 174.900 0.003 0.000 0.967 20 G CA 0.124 45.225 45.100 0.002 0.000 0.878 20 G HN -0.101 8.160 8.290 0.003 0.030 0.439 21 G N -0.072 108.731 108.800 0.004 0.000 3.987 21 G HA2 -0.141 3.831 3.960 0.005 0.000 0.220 21 G HA3 -0.141 3.822 3.960 0.005 0.000 0.220 21 G C -0.617 174.286 174.900 0.006 0.000 0.871 21 G CA 0.799 45.902 45.100 0.005 0.000 0.881 21 G HN -0.453 7.839 8.290 0.004 0.000 0.674 22 E N 2.106 122.310 120.200 0.007 0.000 2.070 22 E HA -0.311 4.044 4.350 0.008 0.000 0.197 22 E C 1.402 178.008 176.600 0.011 0.000 1.004 22 E CA 3.355 59.760 56.400 0.008 0.000 0.805 22 E CB -0.146 29.558 29.700 0.007 0.000 0.744 22 E HN -0.153 8.210 8.360 0.005 0.000 0.451 23 T N 1.229 115.790 114.554 0.011 0.000 2.812 23 T HA -0.260 4.100 4.350 0.017 0.000 0.264 23 T C 1.706 176.413 174.700 0.011 0.000 1.042 23 T CA 3.632 65.740 62.100 0.014 0.000 1.140 23 T CB -0.032 68.846 68.868 0.016 0.000 0.870 23 T HN -0.639 7.511 8.240 0.010 0.096 0.445 24 I N 1.931 122.507 120.570 0.009 0.000 2.454 24 I HA -0.398 3.776 4.170 0.007 0.000 0.254 24 I C 0.904 177.025 176.117 0.007 0.000 1.156 24 I CA 1.686 62.990 61.300 0.007 0.000 1.433 24 I CB -0.369 37.634 38.000 0.005 0.000 1.082 24 I HN -0.761 7.454 8.210 0.008 0.000 0.432 25 K N -0.553 119.852 120.400 0.008 0.000 2.001 25 K HA -0.480 3.845 4.320 0.008 0.000 0.214 25 K C 2.344 178.950 176.600 0.010 0.000 1.050 25 K CA 4.302 60.595 56.287 0.009 0.000 0.934 25 K CB -0.657 31.849 32.500 0.010 0.000 0.718 25 K HN -0.057 8.180 8.250 0.008 0.018 0.443 26 Q N -1.352 118.455 119.800 0.011 0.000 2.230 26 Q HA -0.208 4.139 4.340 0.013 0.000 0.202 26 Q C 2.499 178.504 176.000 0.008 0.000 0.963 26 Q CA 2.781 58.590 55.803 0.011 0.000 0.866 26 Q CB 0.153 28.897 28.738 0.011 0.000 0.931 26 Q HN -0.518 7.681 8.270 0.011 0.078 0.452 27 L N -1.928 119.299 121.223 0.007 0.000 2.201 27 L HA -0.219 4.245 4.340 0.003 -0.122 0.212 27 L C 2.279 179.150 176.870 0.002 0.000 1.105 27 L CA 2.720 57.562 54.840 0.004 0.000 0.775 27 L CB -0.530 41.531 42.059 0.004 0.000 0.913 27 L HN 0.248 8.389 8.230 0.008 0.093 0.440 28 Q N -1.699 118.104 119.800 0.004 0.000 2.134 28 Q HA 0.090 4.818 4.340 -0.002 -0.389 0.195 28 Q C 2.691 178.694 176.000 0.006 0.000 0.958 28 Q CA 2.392 58.196 55.803 0.002 0.000 0.840 28 Q CB 0.682 29.422 28.738 0.003 0.000 0.918 28 Q HN -0.270 7.872 8.270 0.005 0.131 0.467 29 E N -1.326 118.881 120.200 0.011 0.000 2.014 29 E HA -0.197 4.163 4.350 0.017 0.000 0.190 29 E C 2.607 179.219 176.600 0.021 0.000 0.980 29 E CA 2.254 58.664 56.400 0.017 0.000 0.807 29 E CB -0.350 29.361 29.700 0.019 0.000 0.770 29 E HN 0.511 8.760 8.360 0.010 0.117 0.451 30 R N 0.850 121.362 120.500 0.020 0.000 2.096 30 R HA -0.219 4.305 4.340 0.034 -0.164 0.235 30 R C 2.608 178.926 176.300 0.031 0.000 1.127 30 R CA 3.265 59.380 56.100 0.026 0.000 0.968 30 R CB 0.016 30.324 30.300 0.014 0.000 0.861 30 R HN -0.002 8.174 8.270 0.016 0.104 0.440 31 A N -4.029 118.803 122.820 0.020 0.000 2.030 31 A HA 0.220 4.673 4.320 0.043 -0.108 0.215 31 A C -0.250 177.337 177.584 0.005 0.000 1.164 31 A CA 1.149 53.199 52.037 0.021 0.000 0.697 31 A CB 0.460 19.466 19.000 0.010 0.000 0.827 31 A HN -0.222 7.936 8.150 0.013 0.000 0.457 32 G N -3.531 105.271 108.800 0.003 0.000 2.147 32 G HA2 -0.295 3.754 3.960 0.004 0.000 0.244 32 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 32 G C -1.095 173.789 174.900 -0.027 0.000 1.005 32 G CA 0.495 45.592 45.100 -0.005 0.000 0.713 32 G HN -0.482 7.642 8.290 0.007 0.171 0.515 33 V N -6.815 113.083 119.914 -0.027 0.000 3.001 33 V HA 0.477 4.571 4.120 -0.043 0.000 0.314 33 V C -2.406 173.676 176.094 -0.021 0.000 1.099 33 V CA -3.105 59.173 62.300 -0.037 0.000 0.989 33 V CB 3.191 34.983 31.823 -0.052 0.000 1.040 33 V HN -1.025 7.121 8.190 -0.017 0.034 0.434 34 K N 2.848 123.235 120.400 -0.020 0.000 2.263 34 K HA 0.322 4.637 4.320 -0.008 0.000 0.282 34 K C -1.210 175.383 176.600 -0.012 0.000 1.089 34 K CA -1.421 54.858 56.287 -0.012 0.000 0.907 34 K CB 0.281 32.775 32.500 -0.010 0.000 1.148 34 K HN 0.297 8.531 8.250 -0.026 0.000 0.470 35 M N 7.135 126.730 119.600 -0.008 0.000 2.061 35 M HA 0.287 4.986 4.480 -0.008 -0.224 0.346 35 M C -0.462 175.837 176.300 -0.003 0.000 1.112 35 M CA -0.359 54.938 55.300 -0.006 0.000 1.021 35 M CB 0.881 33.479 32.600 -0.003 0.000 1.530 35 M HN 0.305 8.592 8.290 -0.006 0.000 0.437 36 I N 5.854 126.422 120.570 -0.003 0.000 2.354 36 I HA 0.307 4.477 4.170 -0.001 0.000 0.286 36 I C -2.532 173.585 176.117 -0.001 0.000 1.007 36 I CA -1.542 59.757 61.300 -0.002 0.000 1.167 36 I CB 1.499 39.498 38.000 -0.002 0.000 1.320 36 I HN 0.722 8.929 8.210 -0.004 0.000 0.458 37 L N 4.634 125.857 121.223 0.001 0.000 2.401 37 L HA 0.770 5.270 4.340 0.001 -0.159 0.266 37 L C -0.728 176.143 176.870 0.001 0.000 0.991 37 L CA -2.544 52.297 54.840 0.001 0.000 0.818 37 L CB 3.465 45.526 42.059 0.002 0.000 1.321 37 L HN -0.133 8.098 8.230 0.001 0.000 0.413 38 I N 2.284 122.855 120.570 0.001 0.000 2.818 38 I HA -0.321 3.850 4.170 0.001 0.000 0.285 38 I C -0.621 175.497 176.117 0.002 0.000 1.160 38 I CA 1.311 62.612 61.300 0.001 0.000 1.370 38 I CB -1.001 37.000 38.000 0.001 0.000 1.440 38 I HN 0.294 8.505 8.210 0.002 0.000 0.555 39 Q N 4.062 123.863 119.800 0.002 0.000 2.172 39 Q HA -0.000 4.341 4.340 0.002 0.000 0.217 39 Q C -1.223 174.778 176.000 0.001 0.000 0.832 39 Q CA -0.939 54.864 55.803 0.002 0.000 1.010 39 Q CB 0.502 29.241 28.738 0.002 0.000 1.133 39 Q HN -0.452 7.819 8.270 0.001 0.000 0.489 40 D N -0.798 119.603 120.400 0.001 0.000 2.343 40 D HA -0.009 4.631 4.640 0.001 0.000 0.255 40 D C 0.840 177.140 176.300 0.001 0.000 1.187 40 D CA 0.071 54.071 54.000 0.001 0.000 0.875 40 D CB 0.929 41.730 40.800 0.001 0.000 1.136 40 D HN -0.587 7.695 8.370 0.001 0.089 0.469 41 G N 3.675 112.475 108.800 0.001 0.000 2.848 41 G HA2 -0.001 3.959 3.960 0.001 0.000 0.208 41 G HA3 -0.001 3.959 3.960 0.001 0.000 0.208 41 G C 0.084 174.985 174.900 0.000 0.000 1.152 41 G CA 0.959 46.059 45.100 0.001 0.000 0.789 41 G HN 0.479 8.770 8.290 0.001 0.000 0.531 42 S N -0.486 115.214 115.700 0.001 0.000 2.470 42 S HA 0.012 4.482 4.470 0.000 0.000 0.222 42 S C -0.005 174.595 174.600 0.001 0.000 1.024 42 S CA 1.901 60.101 58.200 0.001 0.000 0.931 42 S CB 0.602 63.802 63.200 0.001 0.000 0.791 42 S HN -0.598 7.833 8.310 0.001 -0.121 0.513 43 Q N 1.389 121.190 119.800 0.001 0.000 2.497 43 Q HA 0.032 4.373 4.340 0.001 0.000 0.180 43 Q C 0.197 176.198 176.000 0.001 0.000 0.778 43 Q CA 0.810 56.613 55.803 0.001 0.000 0.803 43 Q CB 1.488 30.226 28.738 0.001 0.000 1.129 43 Q HN -0.476 7.944 8.270 0.001 -0.150 0.597 44 N N 1.343 120.044 118.700 0.001 0.000 3.322 44 N HA 0.250 4.991 4.740 0.001 0.000 0.290 44 N C -0.622 174.889 175.510 0.001 0.000 1.297 44 N CA -0.152 52.899 53.050 0.001 0.000 1.167 44 N CB -0.769 37.718 38.487 0.001 0.000 1.434 44 N HN 0.103 8.483 8.380 0.001 0.000 0.526 45 T N 2.575 117.130 114.554 0.001 0.000 2.781 45 T HA -0.064 4.286 4.350 0.001 0.000 0.252 45 T C 1.115 175.815 174.700 0.000 0.000 1.039 45 T CA 3.677 65.777 62.100 0.001 0.000 1.147 45 T CB 0.107 68.975 68.868 0.000 0.000 0.865 45 T HN -0.402 7.781 8.240 0.001 0.057 0.423 46 N N 0.020 118.720 118.700 0.000 0.000 2.405 46 N HA 0.081 4.821 4.740 -0.000 0.000 0.175 46 N C -0.576 174.934 175.510 0.000 0.000 1.051 46 N CA 0.961 54.011 53.050 0.000 0.000 0.899 46 N CB 0.323 38.810 38.487 -0.000 0.000 1.000 46 N HN 0.342 8.722 8.380 0.000 0.000 0.451 47 V N -0.156 119.759 119.914 0.001 0.000 2.953 47 V HA -0.108 4.012 4.120 0.001 0.000 0.304 47 V C -0.610 175.485 176.094 0.001 0.000 1.073 47 V CA 0.009 62.309 62.300 0.001 0.000 1.064 47 V CB 0.780 32.604 31.823 0.001 0.000 1.047 47 V HN -0.556 7.634 8.190 0.001 0.000 0.478 48 D N 1.865 122.266 120.400 0.002 0.000 2.515 48 D HA -0.122 4.731 4.640 0.003 -0.212 0.232 48 D C -0.699 175.603 176.300 0.003 0.000 1.157 48 D CA 1.526 55.528 54.000 0.003 0.000 0.871 48 D CB 0.436 41.238 40.800 0.003 0.000 1.200 48 D HN -0.090 8.281 8.370 0.002 0.000 0.466 49 K N 0.896 121.298 120.400 0.003 0.000 2.345 49 K HA 0.534 4.855 4.320 0.002 0.000 0.255 49 K C -2.195 174.407 176.600 0.004 0.000 0.934 49 K CA -3.141 53.148 56.287 0.003 0.000 0.801 49 K CB 2.188 34.690 32.500 0.003 0.000 1.137 49 K HN 0.240 8.373 8.250 0.004 0.119 0.424 50 P HA 0.262 4.837 4.420 0.004 -0.153 0.292 50 P C -1.842 175.459 177.300 0.003 0.000 1.326 50 P CA -0.612 62.490 63.100 0.003 0.000 0.787 50 P CB 0.547 32.249 31.700 0.002 0.000 0.903 51 L N 5.210 126.435 121.223 0.003 0.000 2.283 51 L HA 0.161 4.503 4.340 0.002 0.000 0.287 51 L C -1.613 175.258 176.870 0.001 0.000 1.073 51 L CA -1.269 53.573 54.840 0.003 0.000 0.822 51 L CB 1.151 43.213 42.059 0.005 0.000 1.186 51 L HN 1.044 9.161 8.230 0.004 0.115 0.436 52 R N 7.407 127.907 120.500 -0.001 0.000 2.230 52 R HA 0.151 4.489 4.340 -0.003 0.000 0.337 52 R C -0.882 175.415 176.300 -0.006 0.000 1.063 52 R CA -0.999 55.099 56.100 -0.003 0.000 0.935 52 R CB 0.363 30.661 30.300 -0.003 0.000 1.121 52 R HN 0.224 8.390 8.270 -0.000 0.104 0.486 53 I N 6.584 127.149 120.570 -0.008 0.000 2.363 53 I HA -0.101 4.061 4.170 -0.013 0.000 0.292 53 I C -1.566 174.539 176.117 -0.021 0.000 1.075 53 I CA 0.588 61.879 61.300 -0.014 0.000 1.333 53 I CB -0.098 37.893 38.000 -0.015 0.000 1.415 53 I HN -0.024 8.183 8.210 -0.006 0.000 0.502 54 I N 7.456 128.012 120.570 -0.023 0.000 2.321 54 I HA 0.596 4.909 4.170 -0.026 -0.159 0.291 54 I C -0.695 175.397 176.117 -0.041 0.000 0.998 54 I CA -1.240 60.044 61.300 -0.027 0.000 1.227 54 I CB 0.684 38.673 38.000 -0.019 0.000 1.368 54 I HN 0.711 8.794 8.210 -0.020 0.115 0.466 55 G N 4.971 113.738 108.800 -0.055 0.000 2.321 55 G HA2 0.086 4.005 3.960 -0.068 0.000 0.296 55 G HA3 0.086 3.982 3.960 -0.107 0.000 0.296 55 G C -2.766 172.071 174.900 -0.105 0.000 1.287 55 G CA -0.137 44.912 45.100 -0.084 0.000 0.846 55 G HN -0.128 8.134 8.290 -0.048 0.000 0.508 56 D N -0.460 119.838 120.400 -0.169 0.000 2.382 56 D HA 0.213 4.809 4.640 -0.074 0.000 0.240 56 D C -0.370 175.804 176.300 -0.211 0.000 1.146 56 D CA 0.167 54.063 54.000 -0.174 0.000 0.897 56 D CB 0.266 40.935 40.800 -0.219 0.000 1.197 56 D HN 0.114 8.365 8.370 -0.199 0.000 0.432 57 P HA -0.293 4.114 4.420 -0.022 0.000 0.215 57 P C 0.416 177.704 177.300 -0.020 0.000 1.163 57 P CA 2.876 65.969 63.100 -0.011 0.000 0.894 57 P CB 0.069 31.809 31.700 0.068 0.000 0.791 58 Y N -5.105 115.187 120.300 -0.013 0.000 2.352 58 Y HA -0.200 4.336 4.550 -0.024 0.000 0.292 58 Y C 1.353 177.244 175.900 -0.015 0.000 1.136 58 Y CA 1.594 59.681 58.100 -0.022 0.000 1.227 58 Y CB -1.593 36.848 38.460 -0.032 0.000 0.991 58 Y HN 0.015 8.462 8.280 0.280 0.000 0.545 59 K N 0.647 120.632 120.400 -0.691 0.000 2.001 59 K HA -0.327 3.784 4.320 -0.349 0.000 0.208 59 K C 2.093 178.589 176.600 -0.175 0.000 1.048 59 K CA 3.357 59.370 56.287 -0.458 0.000 0.932 59 K CB -0.062 32.122 32.500 -0.526 0.000 0.715 59 K HN -0.637 6.906 8.250 -0.955 0.133 0.437 60 V N -0.639 119.187 119.914 -0.147 0.000 2.594 60 V HA -0.433 3.655 4.120 -0.054 0.000 0.253 60 V C 1.947 178.026 176.094 -0.025 0.000 1.069 60 V CA 3.918 66.179 62.300 -0.065 0.000 1.082 60 V CB -1.343 30.448 31.823 -0.053 0.000 0.680 60 V HN 0.134 8.206 8.190 -0.197 0.000 0.469 61 Q N 0.229 120.018 119.800 -0.019 0.000 1.993 61 Q HA -0.348 4.000 4.340 0.014 0.000 0.202 61 Q C 2.509 178.528 176.000 0.031 0.000 0.984 61 Q CA 3.715 59.526 55.803 0.013 0.000 0.837 61 Q CB -0.409 28.348 28.738 0.031 0.000 0.902 61 Q HN -0.123 8.003 8.270 -0.043 0.118 0.423 62 Q N -1.792 118.030 119.800 0.038 0.000 2.119 62 Q HA -0.228 4.164 4.340 0.086 0.000 0.201 62 Q C 2.527 178.615 176.000 0.147 0.000 0.972 62 Q CA 2.591 58.452 55.803 0.096 0.000 0.847 62 Q CB -0.360 28.432 28.738 0.090 0.000 0.903 62 Q HN -0.301 7.981 8.270 0.021 0.000 0.433 63 A N 0.620 123.484 122.820 0.074 0.000 1.873 63 A HA -0.175 4.186 4.320 0.068 0.000 0.215 63 A C 1.900 179.510 177.584 0.044 0.000 1.186 63 A CA 2.845 54.913 52.037 0.052 0.000 0.616 63 A CB -0.541 18.467 19.000 0.012 0.000 0.823 63 A HN 0.548 8.707 8.150 0.033 0.011 0.442 64 C N -1.111 118.208 119.300 0.033 0.000 2.413 64 C HA -0.439 4.034 4.460 0.022 0.000 0.277 64 C C 1.646 176.661 174.990 0.042 0.000 1.265 64 C CA 3.373 62.408 59.018 0.029 0.000 1.752 64 C CB -1.925 25.828 27.740 0.021 0.000 1.998 64 C HN 0.257 8.384 8.230 0.024 0.118 0.489 65 E N 1.124 121.361 120.200 0.063 0.000 2.031 65 E HA -0.328 4.058 4.350 0.059 0.000 0.193 65 E C 1.982 178.624 176.600 0.070 0.000 0.994 65 E CA 3.014 59.461 56.400 0.078 0.000 0.800 65 E CB -0.051 29.720 29.700 0.119 0.000 0.752 65 E HN -0.607 7.783 8.360 0.069 0.012 0.447 66 M N -2.032 117.611 119.600 0.071 0.000 2.175 66 M HA -0.284 4.183 4.480 -0.022 0.000 0.264 66 M C 2.047 178.354 176.300 0.012 0.000 1.063 66 M CA 3.664 58.966 55.300 0.003 0.000 1.119 66 M CB 0.091 32.659 32.600 -0.054 0.000 1.377 66 M HN -0.514 7.767 8.290 0.104 0.070 0.415 67 V N 1.623 121.551 119.914 0.023 0.000 2.332 67 V HA -0.580 3.554 4.120 0.024 0.000 0.248 67 V C 2.292 178.405 176.094 0.031 0.000 1.055 67 V CA 4.150 66.465 62.300 0.025 0.000 1.038 67 V CB -0.269 31.567 31.823 0.021 0.000 0.651 67 V HN 0.584 8.681 8.190 0.029 0.110 0.450 68 M N -4.367 115.253 119.600 0.033 0.000 2.296 68 M HA -0.331 4.167 4.480 0.030 0.000 0.265 68 M C 0.556 176.882 176.300 0.043 0.000 1.064 68 M CA 3.448 58.769 55.300 0.034 0.000 1.109 68 M CB -0.259 32.360 32.600 0.033 0.000 1.396 68 M HN -0.589 7.716 8.290 0.034 0.006 0.430 69 D N -1.060 119.370 120.400 0.049 0.000 2.144 69 D HA -0.037 4.644 4.640 0.069 0.000 0.207 69 D C 2.639 179.008 176.300 0.115 0.000 0.970 69 D CA 2.713 56.755 54.000 0.070 0.000 0.853 69 D CB 1.337 42.164 40.800 0.044 0.000 1.007 69 D HN -0.713 7.515 8.370 0.040 0.166 0.469 70 I N -1.538 119.105 120.570 0.121 0.000 2.676 70 I HA -0.234 4.116 4.170 0.300 0.000 0.259 70 I C 0.699 176.874 176.117 0.096 0.000 1.194 70 I CA 2.180 63.591 61.300 0.185 0.000 1.473 70 I CB -1.000 37.119 38.000 0.199 0.000 1.096 70 I HN 0.155 8.411 8.210 0.076 0.000 0.443 71 L N -1.134 120.127 121.223 0.063 0.000 2.395 71 L HA -0.157 4.202 4.340 0.031 0.000 0.218 71 L C 0.897 177.786 176.870 0.031 0.000 1.130 71 L CA 1.539 56.401 54.840 0.038 0.000 0.826 71 L CB -0.149 41.928 42.059 0.030 0.000 0.941 71 L HN -0.525 7.711 8.230 0.062 0.031 0.451 72 R N -2.968 117.557 120.500 0.042 0.000 2.105 72 R HA -0.287 4.068 4.340 0.026 0.000 0.239 72 R C 0.406 176.715 176.300 0.015 0.000 1.135 72 R CA 2.139 58.258 56.100 0.032 0.000 0.967 72 R CB -0.114 30.214 30.300 0.046 0.000 0.861 72 R HN -0.582 7.548 8.270 0.060 0.176 0.442 73 E N -1.602 118.602 120.200 0.007 0.000 6.165 73 E HA -0.307 4.017 4.350 -0.043 0.000 0.190 73 E C -1.638 174.940 176.600 -0.036 0.000 1.399 73 E CA 0.808 57.194 56.400 -0.024 0.000 1.382 73 E CB -0.895 28.795 29.700 -0.018 0.000 0.979 73 E HN -0.548 7.806 8.360 0.024 0.021 0.311 74 R N 4.122 124.578 120.500 -0.073 0.000 2.206 74 R HA -0.057 4.258 4.340 -0.041 0.000 0.198 74 R C -0.624 175.625 176.300 -0.086 0.000 0.986 74 R CA 1.193 57.249 56.100 -0.074 0.000 1.029 74 R CB 0.717 30.958 30.300 -0.099 0.000 0.966 74 R HN 0.280 8.483 8.270 -0.112 0.000 0.487 75 D N -4.487 115.846 120.400 -0.112 0.000 2.783 75 D HA -0.026 4.569 4.640 -0.075 0.000 0.306 75 D C -0.863 175.383 176.300 -0.090 0.000 1.633 75 D CA -0.915 53.025 54.000 -0.102 0.000 0.796 75 D CB -0.392 40.328 40.800 -0.132 0.000 1.230 75 D HN -0.586 7.706 8.370 -0.130 0.000 0.441 76 Q N -3.827 115.928 119.800 -0.075 0.000 2.378 76 Q HA -0.465 3.844 4.340 -0.051 0.000 0.296 76 Q C -0.899 175.059 176.000 -0.069 0.000 1.209 76 Q CA 1.411 57.179 55.803 -0.058 0.000 0.910 76 Q CB -3.170 25.544 28.738 -0.039 0.000 1.240 76 Q HN 0.403 9.025 8.270 -0.067 -0.392 0.499 77 G N -3.472 105.262 108.800 -0.110 0.000 2.798 77 G HA2 0.128 4.043 3.960 -0.074 0.000 0.200 77 G HA3 0.128 3.998 3.960 -0.150 0.000 0.200 77 G C -0.267 174.566 174.900 -0.112 0.000 1.092 77 G CA -0.131 44.900 45.100 -0.115 0.000 0.800 77 G HN -0.214 8.182 8.290 -0.141 -0.191 0.566 78 G N 1.178 109.867 108.800 -0.184 0.000 2.198 78 G HA2 -0.361 3.587 3.960 -0.083 0.000 0.260 78 G HA3 -0.361 3.672 3.960 0.013 -0.065 0.260 78 G C 0.354 175.310 174.900 0.095 0.000 1.025 78 G CA 0.883 45.943 45.100 -0.067 0.000 0.769 78 G HN -0.523 7.812 8.290 -0.261 -0.202 0.507 79 F N -3.038 116.897 119.950 -0.025 0.000 2.571 79 F HA -0.495 4.015 4.527 -0.029 0.000 0.671 79 F C -0.470 175.313 175.800 -0.029 0.000 0.488 79 F CA 2.396 60.377 58.000 -0.032 0.000 0.731 79 F CB -0.950 38.023 39.000 -0.045 0.000 1.619 79 F HN 0.241 8.228 8.300 -0.465 0.035 0.262 80 G N -0.738 108.162 108.800 0.167 0.000 2.992 80 G HA2 -0.174 3.820 3.960 0.057 0.000 0.677 80 G HA3 -0.174 3.826 3.960 0.068 0.000 0.677 80 G C -0.910 174.031 174.900 0.067 0.000 1.191 80 G CA -0.633 44.518 45.100 0.084 0.000 1.178 80 G HN -0.241 8.052 8.290 0.201 0.117 0.506 81 D N 3.711 124.139 120.400 0.047 0.000 4.173 81 D HA -0.521 4.130 4.640 0.017 0.000 0.206 81 D C -1.429 174.872 176.300 0.002 0.000 1.143 81 D CA 3.293 57.305 54.000 0.019 0.000 2.351 81 D CB -0.402 40.400 40.800 0.004 0.000 1.180 81 D HN 0.273 8.671 8.370 0.047 0.000 0.409 82 R N -2.359 118.127 120.500 -0.024 0.000 1.769 82 R HA -0.069 4.207 4.340 -0.106 0.000 0.030 82 R C -1.793 174.350 176.300 -0.261 0.000 0.820 82 R CA 0.386 56.396 56.100 -0.150 0.000 3.450 82 R CB 1.594 31.762 30.300 -0.219 0.000 0.830 82 R HN 0.190 8.392 8.270 -0.001 0.067 0.571 83 N N -0.117 118.481 118.700 -0.171 0.000 2.568 83 N HA -0.237 4.622 4.740 -0.106 -0.183 0.277 83 N C -1.389 173.959 175.510 -0.269 0.000 1.200 83 N CA 1.484 54.438 53.050 -0.160 0.000 0.702 83 N CB -1.444 36.997 38.487 -0.076 0.000 0.889 83 N HN -0.179 8.416 8.380 -0.118 -0.286 0.546 84 E N -0.289 119.751 120.200 -0.266 0.000 2.512 84 E HA -0.112 4.064 4.350 -0.226 0.039 0.281 84 E C -2.014 174.552 176.600 -0.057 0.000 1.098 84 E CA 0.891 57.103 56.400 -0.313 0.000 2.055 84 E CB 1.266 30.584 29.700 -0.638 0.000 2.653 84 E HN 0.368 9.033 8.360 -0.185 -0.415 1.080 85 Y N -5.389 114.959 120.300 0.081 0.000 3.324 85 Y HA 0.370 5.051 4.550 0.218 0.000 0.187 85 Y C -1.333 174.594 175.900 0.044 0.000 0.920 85 Y CA -0.769 57.397 58.100 0.111 0.000 1.710 85 Y CB 1.229 39.729 38.460 0.067 0.000 1.461 85 Y HN -0.452 7.405 8.280 -0.705 0.000 0.360 86 G N 1.277 110.253 108.800 0.293 0.000 2.502 86 G HA2 -0.303 3.757 3.960 0.167 0.000 0.273 86 G HA3 -0.303 3.706 3.960 0.082 0.000 0.273 86 G C 0.817 175.817 174.900 0.166 0.000 1.021 86 G CA 0.155 45.361 45.100 0.177 0.000 1.333 86 G HN 0.042 8.563 8.290 0.385 0.000 0.508 87 S N -1.414 114.398 115.700 0.187 0.000 1.906 87 S HA -0.567 3.947 4.470 0.073 0.000 0.229 87 S C 0.593 175.283 174.600 0.150 0.000 1.003 87 S CA 2.765 61.020 58.200 0.091 0.000 1.559 87 S CB -0.708 62.473 63.200 -0.032 0.000 2.023 87 S HN 0.427 8.911 8.310 0.291 0.000 0.555 88 R N 0.423 120.995 120.500 0.119 0.000 2.124 88 R HA -0.145 4.258 4.340 0.104 0.000 0.215 88 R C 0.321 176.589 176.300 -0.053 0.000 1.145 88 R CA 1.723 57.858 56.100 0.058 0.000 0.898 88 R CB 0.455 30.771 30.300 0.026 0.000 0.790 88 R HN -0.144 8.071 8.270 0.133 0.134 0.458 89 I N -1.751 118.705 120.570 -0.191 0.000 2.442 89 I HA 0.097 4.112 4.170 -0.259 0.000 0.279 89 I C -0.835 175.123 176.117 -0.264 0.000 1.081 89 I CA -2.208 58.870 61.300 -0.371 0.000 1.197 89 I CB -2.110 35.323 38.000 -0.944 0.000 1.394 89 I HN 0.029 8.152 8.210 -0.145 0.000 0.488 90 G N 4.583 113.158 108.800 -0.374 0.000 2.526 90 G HA2 -0.155 2.725 3.960 -1.799 0.000 0.293 90 G HA3 -0.155 3.592 3.960 -0.693 -0.203 0.293 90 G C -0.623 174.067 174.900 -0.350 0.000 0.882 90 G CA 0.521 45.159 45.100 -0.771 0.000 1.656 90 G HN 0.137 8.256 8.290 -0.285 0.000 0.474 91 G N 3.516 112.290 108.800 -0.043 0.000 2.372 91 G HA2 -0.170 3.873 3.960 0.139 0.000 0.207 91 G HA3 -0.170 3.814 3.960 0.041 0.000 0.207 91 G C -1.714 173.362 174.900 0.293 0.000 1.473 91 G CA 0.135 45.310 45.100 0.125 0.000 1.183 91 G HN -0.509 7.905 8.290 0.207 0.000 0.607 92 G N 2.015 110.982 108.800 0.278 0.000 2.497 92 G HA2 -0.236 3.740 3.960 0.026 0.000 0.686 92 G HA3 -0.236 3.949 3.960 0.130 -0.147 0.686 92 G C -1.475 173.406 174.900 -0.032 0.000 1.288 92 G CA -0.640 44.526 45.100 0.110 0.000 0.899 92 G HN -0.338 8.114 8.290 0.271 0.000 0.608 93 I N -4.849 115.531 120.570 -0.317 0.000 2.677 93 I HA 0.364 4.395 4.170 -0.202 0.018 0.305 93 I C -1.996 173.819 176.117 -0.504 0.000 0.988 93 I CA -1.755 59.360 61.300 -0.309 0.000 1.260 93 I CB 2.146 40.018 38.000 -0.214 0.000 1.410 93 I HN -0.022 8.003 8.210 -0.308 0.000 0.523 94 D N 1.200 121.479 120.400 -0.203 0.000 2.193 94 D HA -0.032 4.547 4.640 -0.102 0.000 0.249 94 D C -1.198 175.042 176.300 -0.101 0.000 1.034 94 D CA -0.690 53.264 54.000 -0.076 0.000 0.902 94 D CB 1.467 42.309 40.800 0.070 0.000 1.182 94 D HN 0.059 8.411 8.370 -0.151 -0.073 0.436 95 V N 0.393 120.256 119.914 -0.085 0.000 2.439 95 V HA 0.193 4.272 4.120 -0.069 0.000 0.277 95 V C -1.946 174.122 176.094 -0.043 0.000 1.008 95 V CA -3.812 58.440 62.300 -0.080 0.000 0.846 95 V CB 3.373 35.125 31.823 -0.119 0.000 1.031 95 V HN 0.079 8.230 8.190 -0.064 0.000 0.441 96 P HA 0.111 4.555 4.420 0.019 -0.013 0.274 96 P C -1.271 176.030 177.300 0.001 0.000 1.291 96 P CA -1.371 61.732 63.100 0.005 0.000 0.815 96 P CB -0.783 30.923 31.700 0.011 0.000 0.897 97 V N 5.121 125.040 119.914 0.010 0.000 2.435 97 V HA 0.390 4.499 4.120 -0.018 0.000 0.290 97 V C -1.755 174.340 176.094 0.002 0.000 1.030 97 V CA -4.418 57.880 62.300 -0.003 0.000 0.881 97 V CB 3.610 35.431 31.823 -0.003 0.000 0.983 97 V HN 0.591 8.675 8.190 0.028 0.123 0.445 98 P HA 0.141 4.782 4.420 0.049 -0.192 0.265 98 P C 0.893 178.170 177.300 -0.037 0.000 1.187 98 P CA -0.045 63.050 63.100 -0.009 0.000 0.766 98 P CB 0.423 32.111 31.700 -0.020 0.000 0.820 99 R N 3.000 123.531 120.500 0.052 0.000 2.193 99 R HA -0.348 4.012 4.340 0.034 0.000 0.229 99 R C 0.722 177.056 176.300 0.056 0.000 1.110 99 R CA 2.858 58.990 56.100 0.052 0.000 0.988 99 R CB -0.848 29.494 30.300 0.070 0.000 0.871 99 R HN -0.061 8.266 8.270 0.094 0.000 0.458 100 H N -5.247 113.834 119.070 0.019 0.000 2.539 100 H HA 0.132 4.696 4.556 0.012 0.000 0.267 100 H C -0.599 174.739 175.328 0.018 0.000 0.982 100 H CA 0.678 56.735 56.048 0.015 0.000 1.146 100 H CB -0.870 28.898 29.762 0.011 0.000 1.382 100 H HN -0.108 8.250 8.280 0.192 0.037 0.577 101 S N -0.127 115.333 115.700 -0.399 0.000 2.539 101 S HA 0.103 4.423 4.470 -0.250 0.000 0.226 101 S C 0.923 175.457 174.600 -0.110 0.000 1.054 101 S CA 1.492 59.502 58.200 -0.317 0.000 0.910 101 S CB 2.266 65.207 63.200 -0.431 0.000 0.818 101 S HN -0.083 7.832 8.310 -0.326 0.199 0.490 102 V N 3.465 123.346 119.914 -0.055 0.000 2.392 102 V HA -0.451 3.708 4.120 0.065 0.000 0.249 102 V C 0.853 176.970 176.094 0.038 0.000 1.059 102 V CA 3.884 66.208 62.300 0.040 0.000 1.051 102 V CB 0.025 31.902 31.823 0.090 0.000 0.658 102 V HN -0.273 7.871 8.190 -0.076 0.000 0.455 103 G N -3.080 105.721 108.800 0.002 0.000 2.443 103 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.219 103 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.219 103 G C 0.697 175.600 174.900 0.005 0.000 1.131 103 G CA 1.945 47.043 45.100 -0.003 0.000 0.775 103 G HN 0.245 8.521 8.290 -0.008 0.009 0.547 104 V N 2.076 121.990 119.914 0.000 0.000 2.591 104 V HA -0.310 3.814 4.120 0.006 0.000 0.249 104 V C 1.283 177.383 176.094 0.009 0.000 1.053 104 V CA 2.771 65.072 62.300 0.001 0.000 1.068 104 V CB 0.033 31.851 31.823 -0.008 0.000 0.689 104 V HN -0.605 7.441 8.190 -0.013 0.136 0.462 105 V N -0.374 119.550 119.914 0.016 0.000 2.407 105 V HA -0.445 3.682 4.120 0.012 0.000 0.248 105 V C 1.147 177.273 176.094 0.055 0.000 1.055 105 V CA 3.375 65.694 62.300 0.031 0.000 1.049 105 V CB -0.482 31.371 31.823 0.050 0.000 0.662 105 V HN -0.142 7.968 8.190 0.009 0.086 0.455 106 I N -5.170 115.442 120.570 0.070 0.000 2.162 106 I HA -0.386 3.841 4.170 0.095 0.000 0.238 106 I C 0.994 177.133 176.117 0.036 0.000 1.076 106 I CA 1.014 62.355 61.300 0.069 0.000 1.353 106 I CB -0.114 37.915 38.000 0.048 0.000 1.063 106 I HN -0.647 7.596 8.210 0.066 0.007 0.408 107 G N -2.980 105.833 108.800 0.021 0.000 2.501 107 G HA2 -0.368 3.599 3.960 0.012 0.000 0.213 107 G HA3 -0.368 3.601 3.960 0.016 0.000 0.213 107 G C -0.773 174.132 174.900 0.008 0.000 1.158 107 G CA -0.024 45.084 45.100 0.014 0.000 1.079 107 G HN -0.255 8.047 8.290 0.019 0.000 0.586 108 R N 1.256 121.760 120.500 0.007 0.000 2.072 108 R HA 0.302 4.641 4.340 -0.000 0.000 0.214 108 R C 1.431 177.732 176.300 0.002 0.000 1.168 108 R CA 0.588 56.689 56.100 0.003 0.000 1.020 108 R CB 0.927 31.229 30.300 0.003 0.000 0.914 108 R HN -0.224 8.583 8.270 0.009 -0.531 0.449 109 S N -3.801 111.903 115.700 0.006 0.000 2.506 109 S HA 0.198 4.670 4.470 0.003 0.000 0.219 109 S C 0.133 174.742 174.600 0.015 0.000 1.031 109 S CA 0.664 58.868 58.200 0.007 0.000 0.911 109 S CB 2.171 65.376 63.200 0.007 0.000 0.812 109 S HN 0.380 9.110 8.310 0.008 -0.415 0.497 110 G N -0.937 107.874 108.800 0.019 0.000 2.363 110 G HA2 -0.137 3.960 3.960 0.037 0.000 0.213 110 G HA3 -0.137 3.843 3.960 0.035 0.000 0.213 110 G C -0.166 174.750 174.900 0.026 0.000 1.028 110 G CA 0.083 45.200 45.100 0.030 0.000 0.822 110 G HN -0.386 7.913 8.290 0.015 0.000 0.536 111 E N 0.881 121.092 120.200 0.019 0.000 2.114 111 E HA -0.360 3.999 4.350 0.015 0.000 0.199 111 E C 1.277 177.887 176.600 0.016 0.000 1.008 111 E CA 3.427 59.837 56.400 0.016 0.000 0.810 111 E CB -0.446 29.261 29.700 0.012 0.000 0.739 111 E HN 0.518 8.888 8.360 0.017 0.000 0.456 112 M N -1.533 118.078 119.600 0.018 0.000 2.134 112 M HA -0.170 4.316 4.480 0.010 0.000 0.262 112 M C 1.540 177.851 176.300 0.018 0.000 1.076 112 M CA 2.079 57.388 55.300 0.015 0.000 1.143 112 M CB 0.066 32.673 32.600 0.013 0.000 1.346 112 M HN -0.800 7.488 8.290 0.019 0.014 0.421 113 I N -0.847 119.741 120.570 0.030 0.000 2.493 113 I HA -0.485 3.698 4.170 0.021 0.000 0.254 113 I C 1.345 177.480 176.117 0.030 0.000 1.160 113 I CA 2.691 64.012 61.300 0.035 0.000 1.445 113 I CB -0.271 37.773 38.000 0.073 0.000 1.086 113 I HN -0.811 7.421 8.210 0.037 0.000 0.433 114 K N -1.883 118.535 120.400 0.030 0.000 2.217 114 K HA -0.353 3.984 4.320 0.029 0.000 0.202 114 K C 1.685 178.297 176.600 0.020 0.000 1.051 114 K CA 3.186 59.489 56.287 0.026 0.000 0.952 114 K CB -0.179 32.336 32.500 0.025 0.000 0.736 114 K HN 0.310 8.556 8.250 0.031 0.022 0.453 115 K N -0.736 119.674 120.400 0.017 0.000 2.305 115 K HA -0.149 4.181 4.320 0.017 0.000 0.199 115 K C 1.956 178.565 176.600 0.015 0.000 1.047 115 K CA 2.619 58.916 56.287 0.015 0.000 0.976 115 K CB -0.318 32.189 32.500 0.013 0.000 0.765 115 K HN -0.616 7.515 8.250 0.017 0.129 0.474 116 I N 0.582 121.158 120.570 0.009 0.000 2.179 116 I HA -0.448 3.721 4.170 -0.002 0.000 0.242 116 I C 1.781 177.908 176.117 0.016 0.000 1.088 116 I CA 2.031 63.333 61.300 0.002 0.000 1.357 116 I CB -1.451 36.540 38.000 -0.015 0.000 1.051 116 I HN -0.400 7.697 8.210 0.009 0.118 0.409 117 Q N -2.366 117.443 119.800 0.016 0.000 2.224 117 Q HA -0.408 4.073 4.340 0.020 -0.130 0.203 117 Q C 1.911 177.926 176.000 0.024 0.000 0.970 117 Q CA 3.230 59.045 55.803 0.020 0.000 0.865 117 Q CB -0.332 28.417 28.738 0.019 0.000 0.922 117 Q HN -0.461 7.818 8.270 0.014 0.000 0.445 118 N N -1.647 117.068 118.700 0.024 0.000 2.250 118 N HA -0.202 4.550 4.740 0.020 0.000 0.181 118 N C 0.716 176.245 175.510 0.032 0.000 1.017 118 N CA 2.725 55.789 53.050 0.024 0.000 0.866 118 N CB 0.084 38.583 38.487 0.020 0.000 0.985 118 N HN -0.651 7.590 8.380 0.022 0.152 0.429 119 D N -1.558 118.868 120.400 0.044 0.000 2.110 119 D HA -0.095 4.580 4.640 0.057 0.000 0.202 119 D C 1.014 177.376 176.300 0.105 0.000 0.975 119 D CA 1.868 55.910 54.000 0.070 0.000 0.839 119 D CB 1.211 42.056 40.800 0.076 0.000 0.996 119 D HN -0.186 8.011 8.370 0.037 0.196 0.464 120 A N -2.325 120.570 122.820 0.126 0.000 2.132 120 A HA 0.095 4.539 4.320 0.207 0.000 0.213 120 A C -0.134 177.492 177.584 0.071 0.000 1.154 120 A CA 0.350 52.493 52.037 0.176 0.000 0.753 120 A CB 0.977 20.127 19.000 0.250 0.000 0.826 120 A HN 0.073 8.277 8.150 0.091 0.000 0.469 121 G N -2.106 106.721 108.800 0.045 0.000 2.368 121 G HA2 -0.279 3.824 3.960 0.021 0.000 0.290 121 G HA3 -0.279 3.690 3.960 0.016 0.000 0.290 121 G C -1.106 173.808 174.900 0.024 0.000 1.098 121 G CA 0.218 45.332 45.100 0.025 0.000 1.073 121 G HN -0.481 7.791 8.290 0.048 0.046 0.511 122 V N -7.021 112.907 119.914 0.024 0.000 3.158 122 V HA 0.846 5.076 4.120 0.019 -0.098 0.311 122 V C -1.919 174.185 176.094 0.017 0.000 1.181 122 V CA -3.064 59.247 62.300 0.018 0.000 1.054 122 V CB 3.345 35.174 31.823 0.009 0.000 1.085 122 V HN -0.861 7.344 8.190 0.025 0.000 0.446 123 R N -1.835 118.676 120.500 0.020 0.000 2.807 123 R HA 0.286 4.639 4.340 0.021 0.000 0.276 123 R C -1.943 174.368 176.300 0.018 0.000 0.979 123 R CA -2.081 54.034 56.100 0.025 0.000 0.928 123 R CB 4.402 34.725 30.300 0.038 0.000 1.191 123 R HN 0.403 8.576 8.270 0.022 0.111 0.471 124 I N 0.923 121.498 120.570 0.008 0.000 2.441 124 I HA 0.882 5.238 4.170 -0.065 -0.225 0.295 124 I C -0.574 175.534 176.117 -0.016 0.000 0.994 124 I CA -2.426 58.847 61.300 -0.044 0.000 1.144 124 I CB 1.258 39.206 38.000 -0.087 0.000 1.314 124 I HN 0.194 8.417 8.210 0.021 0.000 0.445 125 Q N 7.062 126.835 119.800 -0.045 0.000 2.303 125 Q HA 0.329 4.701 4.340 0.053 0.000 0.267 125 Q C -1.938 174.016 176.000 -0.075 0.000 1.011 125 Q CA -1.836 53.969 55.803 0.003 0.000 0.740 125 Q CB 2.576 31.331 28.738 0.027 0.000 1.250 125 Q HN 0.766 8.883 8.270 -0.069 0.112 0.458 126 F N 7.709 127.689 119.950 0.051 0.000 2.439 126 F HA 0.121 4.681 4.527 0.054 0.000 0.356 126 F C 0.535 176.357 175.800 0.037 0.000 1.161 126 F CA 0.660 58.686 58.000 0.043 0.000 1.151 126 F CB -0.518 38.499 39.000 0.027 0.000 1.222 126 F HN 0.446 8.919 8.300 0.289 0.000 0.558 127 K N 4.064 124.559 120.400 0.158 0.000 2.106 127 K HA 0.368 4.748 4.320 0.100 0.000 0.246 127 K C -0.317 176.352 176.600 0.115 0.000 0.987 127 K CA -2.033 54.319 56.287 0.108 0.000 0.904 127 K CB 1.235 33.772 32.500 0.063 0.000 1.071 127 K HN -0.519 7.800 8.250 0.115 0.000 0.453 128 Q N -0.453 119.398 119.800 0.084 0.000 2.413 128 Q HA -0.222 4.162 4.340 0.073 0.000 0.298 128 Q C -0.477 175.566 176.000 0.072 0.000 1.186 128 Q CA 0.386 56.233 55.803 0.072 0.000 1.014 128 Q CB -0.891 27.881 28.738 0.057 0.000 1.130 128 Q HN 0.173 8.488 8.270 0.074 0.000 0.410 129 D N 2.266 122.715 120.400 0.081 0.000 2.423 129 D HA -0.181 4.506 4.640 0.078 0.000 0.238 129 D C -0.439 175.893 176.300 0.054 0.000 1.142 129 D CA -0.581 53.465 54.000 0.075 0.000 0.884 129 D CB 0.845 41.697 40.800 0.087 0.000 1.199 129 D HN -0.306 8.116 8.370 0.087 0.000 0.438 130 D N 0.142 120.571 120.400 0.048 0.000 2.502 130 D HA -0.269 4.391 4.640 0.034 0.000 0.249 130 D C 1.266 177.586 176.300 0.034 0.000 1.188 130 D CA 1.222 55.243 54.000 0.036 0.000 0.890 130 D CB -0.438 40.381 40.800 0.032 0.000 1.140 130 D HN 0.154 8.554 8.370 0.051 0.000 0.505 131 G N 3.968 112.785 108.800 0.029 0.000 2.852 131 G HA2 -0.116 3.862 3.960 0.029 0.000 0.280 131 G HA3 -0.116 3.858 3.960 0.023 0.000 0.280 131 G C -0.424 174.489 174.900 0.023 0.000 0.731 131 G CA 0.612 45.728 45.100 0.026 0.000 2.037 131 G HN 0.525 9.163 8.290 0.027 -0.332 0.560 132 T N 0.815 115.384 114.554 0.025 0.000 2.989 132 T HA 0.167 4.529 4.350 0.020 0.000 0.250 132 T C 0.882 175.596 174.700 0.024 0.000 0.981 132 T CA -0.458 61.656 62.100 0.023 0.000 0.980 132 T CB 1.793 70.675 68.868 0.023 0.000 1.133 132 T HN -0.013 8.200 8.240 0.029 0.044 0.489 133 G N 2.339 111.156 108.800 0.028 0.000 2.981 133 G HA2 -0.229 3.747 3.960 0.027 0.000 0.198 133 G HA3 -0.229 3.746 3.960 0.025 0.000 0.198 133 G C -2.021 172.900 174.900 0.036 0.000 1.806 133 G CA 0.175 45.292 45.100 0.029 0.000 1.374 133 G HN -0.364 7.945 8.290 0.031 0.000 0.555 134 P HA -0.150 4.303 4.420 0.054 0.000 0.210 134 P C -0.263 177.069 177.300 0.054 0.000 1.189 134 P CA 1.220 64.350 63.100 0.050 0.000 0.920 134 P CB 0.383 32.112 31.700 0.048 0.000 0.782 135 E N -2.186 118.043 120.200 0.048 0.000 2.277 135 E HA 0.201 4.737 4.350 0.048 -0.157 0.274 135 E C -0.778 175.855 176.600 0.055 0.000 1.022 135 E CA -0.807 55.622 56.400 0.047 0.000 0.853 135 E CB 1.492 31.215 29.700 0.038 0.000 1.086 135 E HN 0.022 8.407 8.360 0.043 0.000 0.397 136 K N 2.454 122.896 120.400 0.069 0.000 2.463 136 K HA 0.309 4.684 4.320 0.091 0.000 0.255 136 K C -1.150 175.512 176.600 0.103 0.000 0.942 136 K CA -1.581 54.768 56.287 0.104 0.000 0.814 136 K CB 2.805 35.390 32.500 0.143 0.000 1.122 136 K HN 0.763 8.931 8.250 0.063 0.120 0.425 137 I N 5.514 126.136 120.570 0.086 0.000 2.483 137 I HA 0.078 4.495 4.170 0.011 -0.241 0.291 137 I C -0.418 175.692 176.117 -0.011 0.000 1.112 137 I CA -1.660 59.663 61.300 0.040 0.000 1.350 137 I CB -2.043 35.988 38.000 0.051 0.000 1.419 137 I HN 0.831 9.096 8.210 0.091 0.000 0.523 138 A N 7.684 130.414 122.820 -0.150 0.000 2.366 138 A HA 0.117 4.131 4.320 -0.682 -0.104 0.322 138 A C -1.471 175.946 177.584 -0.278 0.000 1.397 138 A CA -1.605 50.142 52.037 -0.483 0.000 0.984 138 A CB 0.829 19.392 19.000 -0.728 0.000 1.149 138 A HN 0.767 8.770 8.150 -0.102 0.085 0.540 139 H N 6.509 125.423 119.070 -0.261 0.000 2.803 139 H HA -0.104 4.499 4.556 -0.104 -0.109 0.330 139 H C -0.645 174.603 175.328 -0.135 0.000 1.057 139 H CA 0.881 56.847 56.048 -0.137 0.000 1.458 139 H CB 1.394 31.116 29.762 -0.067 0.000 1.470 139 H HN 0.606 8.718 8.280 -0.114 0.100 0.560 140 I N 9.092 129.340 120.570 -0.538 0.000 2.307 140 I HA 0.249 4.487 4.170 -0.154 -0.161 0.289 140 I C -1.832 174.117 176.117 -0.282 0.000 1.021 140 I CA -0.889 60.228 61.300 -0.306 0.000 1.224 140 I CB 0.729 38.587 38.000 -0.237 0.000 1.376 140 I HN 0.882 8.529 8.210 -0.771 0.101 0.470 141 M N 8.059 127.671 119.600 0.019 0.000 2.264 141 M HA 0.515 5.325 4.480 0.240 -0.186 0.352 141 M C -1.284 175.050 176.300 0.057 0.000 1.173 141 M CA -0.502 54.883 55.300 0.141 0.000 1.075 141 M CB 2.567 35.276 32.600 0.181 0.000 1.621 141 M HN 0.859 9.049 8.290 0.037 0.122 0.457 142 G N 3.198 112.035 108.800 0.061 0.000 2.350 142 G HA2 -0.079 3.901 3.960 0.034 0.000 0.276 142 G HA3 -0.079 3.895 3.960 0.024 0.000 0.276 142 G C -3.261 171.658 174.900 0.032 0.000 1.313 142 G CA -0.060 45.062 45.100 0.035 0.000 0.903 142 G HN 0.038 8.385 8.290 0.093 0.000 0.490 143 P HA 0.443 4.876 4.420 0.022 0.000 0.276 143 P C -0.689 176.620 177.300 0.014 0.000 1.230 143 P CA -2.144 60.966 63.100 0.017 0.000 0.776 143 P CB -0.735 30.969 31.700 0.006 0.000 0.888 144 P HA -0.373 4.047 4.420 -0.000 0.000 0.217 144 P C 0.780 178.084 177.300 0.007 0.000 1.158 144 P CA 2.696 65.800 63.100 0.007 0.000 0.887 144 P CB -0.280 31.425 31.700 0.008 0.000 0.792 145 D N -4.802 115.604 120.400 0.011 0.000 2.144 145 D HA -0.252 4.404 4.640 0.025 0.000 0.200 145 D C 2.357 178.676 176.300 0.033 0.000 0.978 145 D CA 3.371 57.381 54.000 0.016 0.000 0.833 145 D CB -1.226 39.573 40.800 -0.002 0.000 0.961 145 D HN 0.518 8.882 8.370 0.008 0.010 0.470 146 R N -0.518 119.994 120.500 0.021 0.000 2.153 146 R HA -0.096 4.286 4.340 0.071 0.000 0.218 146 R C 2.429 178.774 176.300 0.075 0.000 1.072 146 R CA 2.380 58.511 56.100 0.052 0.000 0.990 146 R CB -0.340 29.971 30.300 0.019 0.000 0.889 146 R HN -0.490 7.702 8.270 0.007 0.082 0.452 147 C N 0.161 119.474 119.300 0.023 0.000 2.413 147 C HA -0.457 3.980 4.460 -0.039 0.000 0.278 147 C C 1.798 176.776 174.990 -0.020 0.000 1.224 147 C CA 5.127 64.131 59.018 -0.022 0.000 1.732 147 C CB -0.973 26.737 27.740 -0.050 0.000 2.050 147 C HN 0.463 8.598 8.230 0.015 0.104 0.463 148 E N -1.327 118.874 120.200 0.002 0.000 2.110 148 E HA -0.441 3.893 4.350 -0.025 0.000 0.193 148 E C 2.174 178.793 176.600 0.032 0.000 0.988 148 E CA 2.926 59.331 56.400 0.007 0.000 0.804 148 E CB -0.372 29.344 29.700 0.027 0.000 0.745 148 E HN -0.474 7.890 8.360 0.007 0.000 0.458 149 H N -0.824 118.231 119.070 -0.024 0.000 2.426 149 H HA -0.285 4.263 4.556 -0.014 0.000 0.298 149 H C 1.360 176.672 175.328 -0.025 0.000 1.107 149 H CA 3.151 59.188 56.048 -0.019 0.000 1.298 149 H CB 0.396 30.150 29.762 -0.015 0.000 1.377 149 H HN -0.292 8.078 8.280 0.160 0.006 0.519 150 A N -1.957 120.824 122.820 -0.065 0.000 1.970 150 A HA -0.232 3.977 4.320 -0.185 0.000 0.216 150 A C 0.789 178.298 177.584 -0.126 0.000 1.170 150 A CA 2.712 54.679 52.037 -0.117 0.000 0.645 150 A CB -0.657 18.312 19.000 -0.052 0.000 0.816 150 A HN -0.415 7.612 8.150 0.028 0.140 0.447 151 A N -2.285 120.476 122.820 -0.098 0.000 2.066 151 A HA -0.275 3.990 4.320 -0.091 0.000 0.218 151 A C 1.865 179.399 177.584 -0.082 0.000 1.157 151 A CA 2.323 54.309 52.037 -0.086 0.000 0.670 151 A CB -0.706 18.251 19.000 -0.072 0.000 0.804 151 A HN -0.549 7.454 8.150 -0.076 0.101 0.453 152 R N -1.423 119.016 120.500 -0.101 0.000 2.119 152 R HA -0.200 4.104 4.340 -0.060 0.000 0.222 152 R C 2.378 178.612 176.300 -0.110 0.000 1.088 152 R CA 2.184 58.228 56.100 -0.092 0.000 0.984 152 R CB -0.632 29.613 30.300 -0.091 0.000 0.884 152 R HN -0.293 7.766 8.270 -0.118 0.139 0.447 153 I N 0.082 120.558 120.570 -0.157 0.000 2.193 153 I HA -0.422 3.678 4.170 -0.117 0.000 0.240 153 I C 1.668 177.735 176.117 -0.083 0.000 1.084 153 I CA 3.522 64.744 61.300 -0.131 0.000 1.365 153 I CB -0.218 37.687 38.000 -0.158 0.000 1.064 153 I HN -0.882 7.098 8.210 -0.201 0.110 0.410 154 I N -0.610 119.911 120.570 -0.082 0.000 2.208 154 I HA -0.669 3.468 4.170 -0.054 0.000 0.245 154 I C 1.974 178.060 176.117 -0.052 0.000 1.097 154 I CA 4.517 65.779 61.300 -0.062 0.000 1.363 154 I CB -0.643 37.317 38.000 -0.067 0.000 1.051 154 I HN -0.342 7.810 8.210 -0.098 0.000 0.413 155 N N -1.021 117.649 118.700 -0.051 0.000 2.223 155 N HA -0.388 4.333 4.740 -0.031 0.000 0.185 155 N C 1.603 177.096 175.510 -0.027 0.000 1.016 155 N CA 4.093 57.122 53.050 -0.035 0.000 0.863 155 N CB -0.020 38.449 38.487 -0.030 0.000 0.983 155 N HN -0.066 8.170 8.380 -0.060 0.108 0.429 156 D N 0.494 120.874 120.400 -0.034 0.000 2.149 156 D HA -0.133 4.497 4.640 -0.016 0.000 0.201 156 D C 2.014 178.303 176.300 -0.019 0.000 0.972 156 D CA 2.843 56.828 54.000 -0.024 0.000 0.835 156 D CB 0.157 40.938 40.800 -0.031 0.000 0.966 156 D HN -0.836 7.385 8.370 -0.046 0.121 0.476 157 L N -0.839 120.368 121.223 -0.027 0.000 2.083 157 L HA -0.378 3.953 4.340 -0.015 0.000 0.209 157 L C 2.151 179.009 176.870 -0.020 0.000 1.083 157 L CA 3.118 57.945 54.840 -0.023 0.000 0.752 157 L CB -0.344 41.697 42.059 -0.031 0.000 0.899 157 L HN -0.265 7.855 8.230 -0.036 0.089 0.433 158 L N -2.830 118.377 121.223 -0.027 0.000 2.046 158 L HA -0.361 3.943 4.340 -0.059 0.000 0.208 158 L C 2.821 179.709 176.870 0.029 0.000 1.077 158 L CA 2.779 57.606 54.840 -0.021 0.000 0.747 158 L CB -0.876 41.170 42.059 -0.022 0.000 0.896 158 L HN -0.186 7.930 8.230 -0.032 0.095 0.432 159 Q N -1.947 117.864 119.800 0.019 0.000 2.172 159 Q HA -0.323 4.040 4.340 0.039 0.000 0.200 159 Q C 2.758 178.774 176.000 0.028 0.000 0.964 159 Q CA 2.917 58.736 55.803 0.026 0.000 0.855 159 Q CB -0.332 28.414 28.738 0.013 0.000 0.918 159 Q HN -0.441 7.732 8.270 0.004 0.099 0.444 160 S N 0.857 116.569 115.700 0.020 0.000 2.368 160 S HA -0.208 4.273 4.470 0.017 0.000 0.225 160 S C 2.237 176.858 174.600 0.036 0.000 1.030 160 S CA 2.987 61.199 58.200 0.020 0.000 0.999 160 S CB -0.164 63.042 63.200 0.010 0.000 0.844 160 S HN -0.097 8.130 8.310 0.010 0.089 0.459 161 L N -1.150 120.104 121.223 0.052 0.000 2.291 161 L HA -0.182 4.202 4.340 0.074 0.000 0.214 161 L C 1.250 178.192 176.870 0.121 0.000 1.120 161 L CA 1.953 56.849 54.840 0.094 0.000 0.799 161 L CB -0.335 41.792 42.059 0.113 0.000 0.925 161 L HN -0.198 8.056 8.230 0.039 0.000 0.446 162 R N -4.288 116.276 120.500 0.106 0.000 2.189 162 R HA -0.113 4.271 4.340 0.072 0.000 0.218 162 R C 0.098 176.420 176.300 0.036 0.000 1.074 162 R CA 0.021 56.165 56.100 0.073 0.000 0.991 162 R CB 0.324 30.663 30.300 0.065 0.000 0.883 162 R HN -0.563 7.629 8.270 0.092 0.133 0.457 163 S N -0.032 115.689 115.700 0.034 0.000 2.642 163 S HA 0.032 4.511 4.470 0.015 0.000 0.309 163 S C -0.293 174.319 174.600 0.019 0.000 1.125 163 S CA -0.271 57.941 58.200 0.021 0.000 1.055 163 S CB -0.247 62.963 63.200 0.017 0.000 1.157 163 S HN -0.875 7.293 8.310 0.041 0.167 0.513 164 G N 0.000 108.808 108.800 0.013 0.000 5.446 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 164 G CA 0.000 45.106 45.100 0.011 0.000 0.502 164 G HN 0.000 8.296 8.290 0.009 0.000 0.925