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 2ag2_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.342 175.328 0.023 0.000 0.993 1 H CA 0.000 56.057 56.048 0.015 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 M N 2.791 122.409 119.600 0.029 0.000 2.211 2 M HA 0.588 5.070 4.480 0.003 0.000 0.356 2 M C -0.930 175.402 176.300 0.053 0.000 1.216 2 M CA -0.196 55.128 55.300 0.040 0.000 1.134 2 M CB 1.135 33.759 32.600 0.040 0.000 1.564 2 M HN 0.459 8.749 8.290 -0.000 0.000 0.463 3 S N 2.245 117.985 115.700 0.068 0.000 2.549 3 S HA 0.703 5.175 4.470 0.003 0.000 0.297 3 S C -1.027 173.635 174.600 0.103 0.000 1.115 3 S CA -0.727 57.530 58.200 0.094 0.000 1.059 3 S CB 1.863 65.133 63.200 0.116 0.000 1.046 3 S HN 0.793 9.103 8.310 -0.000 0.000 0.506 4 S N 1.062 116.826 115.700 0.107 0.000 2.618 4 S HA 0.547 5.019 4.470 0.003 0.000 0.277 4 S C -1.130 173.554 174.600 0.141 0.000 1.138 4 S CA -0.788 57.489 58.200 0.127 0.000 0.844 4 S CB 0.918 64.175 63.200 0.096 0.000 1.127 4 S HN 0.623 8.933 8.310 -0.000 0.000 0.474 5 F N 2.231 122.227 119.950 0.077 0.000 2.484 5 F HA 0.635 5.164 4.527 0.003 0.000 0.360 5 F C 0.380 176.233 175.800 0.088 0.000 1.101 5 F CA 0.743 58.796 58.000 0.087 0.000 1.251 5 F CB 0.453 39.505 39.000 0.087 0.000 1.132 5 F HN 0.495 8.795 8.300 -0.000 0.000 0.570 6 S N 5.580 120.580 115.700 -1.168 0.000 2.636 6 S HA 0.661 5.133 4.470 0.003 0.000 0.266 6 S C -1.893 172.272 174.600 -0.725 0.000 1.147 6 S CA -0.452 57.188 58.200 -0.933 0.000 0.815 6 S CB 0.801 63.748 63.200 -0.421 0.000 1.119 6 S HN 0.985 9.295 8.310 -0.000 0.000 0.470 7 W N 1.655 122.640 121.300 -0.526 0.000 3.005 7 W HA 0.765 5.426 4.660 0.003 0.000 0.343 7 W C -2.141 174.268 176.519 -0.184 0.000 1.243 7 W CA -0.505 56.656 57.345 -0.307 0.000 1.186 7 W CB 0.468 29.804 29.460 -0.207 0.000 1.453 7 W HN 0.742 8.922 8.180 -0.000 0.000 0.575 8 D N 0.425 120.787 120.400 -0.064 0.000 2.653 8 D HA 0.229 4.871 4.640 0.003 0.000 0.258 8 D C -1.248 175.118 176.300 0.109 0.000 1.252 8 D CA -0.442 53.380 54.000 -0.296 0.000 0.777 8 D CB 1.924 42.537 40.800 -0.311 0.000 1.339 8 D HN 0.314 8.684 8.370 -0.000 0.000 0.422 9 N N 0.405 119.154 118.700 0.082 0.000 2.529 9 N HA 0.140 4.882 4.740 0.003 0.000 0.278 9 N C 1.104 176.623 175.510 0.015 0.000 1.146 9 N CA -0.209 52.913 53.050 0.120 0.000 0.980 9 N CB 1.240 39.801 38.487 0.123 0.000 1.124 9 N HN 0.443 8.823 8.380 -0.000 0.000 0.458 10 c N -0.059 118.544 118.600 0.006 0.000 2.429 10 c HA -0.029 4.543 4.570 0.003 0.000 0.277 10 c C 0.532 174.604 174.090 -0.030 0.000 1.262 10 c CA 0.450 56.764 56.329 -0.025 0.000 1.733 10 c CB -0.375 42.120 42.510 -0.026 0.000 2.010 10 c HN 0.577 8.807 8.230 -0.000 0.000 0.483 11 D N 0.750 121.140 120.400 -0.017 0.000 2.421 11 D HA 0.218 4.860 4.640 0.003 0.000 0.254 11 D C -0.711 175.583 176.300 -0.010 0.000 1.238 11 D CA -0.034 53.955 54.000 -0.018 0.000 0.919 11 D CB 0.982 41.773 40.800 -0.015 0.000 1.152 11 D HN 0.219 8.589 8.370 -0.000 0.000 0.552 12 E N 0.353 120.541 120.200 -0.019 0.000 2.558 12 E HA 0.212 4.564 4.350 0.003 0.000 0.255 12 E C 1.306 177.903 176.600 -0.004 0.000 0.968 12 E CA 0.872 57.264 56.400 -0.013 0.000 0.939 12 E CB 0.198 29.882 29.700 -0.027 0.000 0.921 12 E HN 0.713 9.073 8.360 -0.000 0.000 0.477 13 G N 4.496 113.300 108.800 0.007 0.000 2.166 13 G HA2 -0.415 3.547 3.960 0.003 0.000 0.260 13 G HA3 -0.415 3.547 3.960 0.003 0.000 0.260 13 G C 0.963 175.867 174.900 0.007 0.000 0.986 13 G CA 0.886 45.991 45.100 0.008 0.000 0.683 13 G HN 0.591 8.881 8.290 -0.000 0.000 0.527 14 K N -0.235 120.168 120.400 0.005 0.000 2.334 14 K HA 0.103 4.425 4.320 0.003 0.000 0.195 14 K C -0.129 176.475 176.600 0.007 0.000 1.045 14 K CA 0.558 56.847 56.287 0.003 0.000 1.004 14 K CB 0.240 32.739 32.500 -0.002 0.000 0.837 14 K HN 0.374 8.624 8.250 -0.000 0.000 0.510 15 D N 0.670 121.077 120.400 0.011 0.000 2.342 15 D HA 0.128 4.770 4.640 0.003 0.000 0.243 15 D C -1.861 174.451 176.300 0.019 0.000 1.019 15 D CA -1.693 52.315 54.000 0.012 0.000 0.864 15 D CB 1.880 42.686 40.800 0.009 0.000 1.315 15 D HN -0.024 8.346 8.370 -0.000 0.000 0.468 16 P HA 0.020 4.440 4.420 -0.000 0.000 0.225 16 P C -0.088 177.231 177.300 0.032 0.000 1.156 16 P CA 0.437 63.553 63.100 0.028 0.000 0.787 16 P CB 0.592 32.309 31.700 0.030 0.000 0.802 17 A N 0.853 123.687 122.820 0.023 0.000 2.287 17 A HA 0.593 4.915 4.320 0.003 0.000 0.317 17 A C -0.163 177.428 177.584 0.012 0.000 1.220 17 A CA -0.525 51.522 52.037 0.018 0.000 0.835 17 A CB 1.278 20.277 19.000 -0.002 0.000 1.180 17 A HN 0.026 8.176 8.150 -0.000 0.000 0.500 18 V N 0.414 120.341 119.914 0.021 0.000 3.130 18 V HA 0.710 4.832 4.120 0.003 0.000 0.310 18 V C -0.800 175.301 176.094 0.011 0.000 1.158 18 V CA -1.119 61.202 62.300 0.035 0.000 1.029 18 V CB 1.704 33.568 31.823 0.069 0.000 1.057 18 V HN 0.621 8.811 8.190 -0.000 0.000 0.436 19 I N 2.759 123.335 120.570 0.009 0.000 2.385 19 I HA 0.589 4.761 4.170 0.003 0.000 0.294 19 I C 1.040 177.151 176.117 -0.011 0.000 0.988 19 I CA -0.275 60.941 61.300 -0.141 0.000 1.265 19 I CB 1.824 39.569 38.000 -0.426 0.000 1.388 19 I HN 0.792 9.002 8.210 -0.000 0.000 0.480 20 R N 2.909 123.381 120.500 -0.048 0.000 2.167 20 R HA 0.169 4.510 4.340 0.003 0.000 0.201 20 R C 0.185 176.590 176.300 0.175 0.000 1.024 20 R CA 0.459 56.628 56.100 0.114 0.000 1.053 20 R CB 0.149 30.485 30.300 0.059 0.000 0.987 20 R HN 0.773 9.043 8.270 -0.000 0.000 0.493 21 S N -0.316 115.322 115.700 -0.103 0.000 2.547 21 S HA 0.632 5.104 4.470 0.003 0.000 0.270 21 S C -1.324 173.034 174.600 -0.403 0.000 1.150 21 S CA -0.974 57.207 58.200 -0.032 0.000 0.850 21 S CB 2.120 65.370 63.200 0.084 0.000 1.118 21 S HN 0.035 8.345 8.310 -0.000 0.000 0.461 22 L N 1.194 122.209 121.223 -0.347 0.000 2.611 22 L HA 0.797 5.139 4.340 0.003 0.000 0.260 22 L C -1.047 175.857 176.870 0.057 0.000 0.924 22 L CA 0.267 54.891 54.840 -0.361 0.000 0.901 22 L CB 2.035 43.589 42.059 -0.842 0.000 1.369 22 L HN 1.229 9.459 8.230 -0.000 0.000 0.415 23 T N 2.364 116.884 114.554 -0.058 0.000 2.900 23 T HA 0.817 5.169 4.350 0.003 0.000 0.295 23 T C -1.446 172.972 174.700 -0.471 0.000 1.044 23 T CA -0.659 61.345 62.100 -0.161 0.000 0.995 23 T CB 1.743 70.578 68.868 -0.055 0.000 1.072 23 T HN 0.698 8.938 8.240 -0.000 0.000 0.473 24 L N 1.531 122.216 121.223 -0.896 0.000 2.476 24 L HA 0.643 4.985 4.340 0.003 0.000 0.269 24 L C -1.158 175.424 176.870 -0.480 0.000 0.965 24 L CA -0.255 54.161 54.840 -0.707 0.000 0.845 24 L CB 1.817 43.300 42.059 -0.959 0.000 1.259 24 L HN 0.952 9.182 8.230 -0.000 0.000 0.403 25 E N 5.818 125.881 120.200 -0.228 0.000 2.367 25 E HA 0.589 4.941 4.350 0.003 0.000 0.273 25 E C -2.687 173.876 176.600 -0.062 0.000 0.903 25 E CA -1.896 54.435 56.400 -0.116 0.000 0.764 25 E CB 2.261 31.919 29.700 -0.071 0.000 1.252 25 E HN 0.353 8.713 8.360 -0.000 0.000 0.446 26 P HA 0.138 4.558 4.420 -0.000 0.000 0.279 26 P C -0.905 176.394 177.300 -0.000 0.000 1.282 26 P CA -0.161 62.932 63.100 -0.010 0.000 0.788 26 P CB 0.702 32.406 31.700 0.008 0.000 1.139 27 D N 0.128 120.547 120.400 0.032 0.000 2.542 27 D HA 0.328 4.970 4.640 0.003 0.000 0.252 27 D C -2.054 174.291 176.300 0.076 0.000 1.222 27 D CA -1.940 52.103 54.000 0.072 0.000 0.895 27 D CB 0.422 41.289 40.800 0.111 0.000 1.207 27 D HN 0.200 8.570 8.370 -0.000 0.000 0.558 28 P HA 0.306 4.726 4.420 -0.000 0.000 0.272 28 P C 0.073 177.410 177.300 0.063 0.000 1.240 28 P CA -0.410 62.743 63.100 0.089 0.000 0.791 28 P CB 1.072 32.829 31.700 0.094 0.000 0.978 29 I N 0.612 121.220 120.570 0.063 0.000 2.471 29 I HA 0.088 4.260 4.170 0.003 0.000 0.286 29 I C 0.323 176.461 176.117 0.035 0.000 1.079 29 I CA -0.589 60.731 61.300 0.033 0.000 1.398 29 I CB 0.948 38.958 38.000 0.017 0.000 1.403 29 I HN 0.014 8.224 8.210 -0.000 0.000 0.530 30 V N 7.700 127.629 119.914 0.025 0.000 2.427 30 V HA 0.346 4.468 4.120 0.003 0.000 0.286 30 V C 0.054 176.158 176.094 0.016 0.000 1.034 30 V CA -0.515 61.801 62.300 0.026 0.000 0.893 30 V CB 1.785 33.623 31.823 0.026 0.000 0.982 30 V HN 0.408 8.598 8.190 -0.000 0.000 0.452 31 V N 7.126 127.048 119.914 0.014 0.000 2.531 31 V HA 0.472 4.594 4.120 0.003 0.000 0.301 31 V C -2.120 173.978 176.094 0.007 0.000 1.034 31 V CA -1.576 60.726 62.300 0.004 0.000 0.865 31 V CB 2.174 33.991 31.823 -0.010 0.000 0.995 31 V HN 0.760 8.950 8.190 -0.000 0.000 0.424 32 P HA 0.616 5.036 4.420 -0.000 0.000 0.274 32 P C -0.003 177.302 177.300 0.009 0.000 1.246 32 P CA 0.286 63.388 63.100 0.004 0.000 0.795 32 P CB 1.776 33.479 31.700 0.005 0.000 1.006 33 G N 0.412 109.218 108.800 0.010 0.000 2.343 33 G HA2 0.149 4.111 3.960 0.003 0.000 0.289 33 G HA3 0.149 4.111 3.960 0.003 0.000 0.289 33 G C -1.655 173.255 174.900 0.018 0.000 1.295 33 G CA -0.687 44.421 45.100 0.013 0.000 0.869 33 G HN 0.546 8.836 8.290 -0.000 0.000 0.522 34 N N -0.954 117.758 118.700 0.020 0.000 2.483 34 N HA 0.777 5.519 4.740 0.003 0.000 0.285 34 N C -0.259 175.271 175.510 0.034 0.000 1.210 34 N CA -0.142 52.928 53.050 0.033 0.000 0.931 34 N CB 1.976 40.478 38.487 0.025 0.000 1.220 34 N HN 1.242 9.622 8.380 -0.000 0.000 0.542 35 V N -2.744 117.207 119.914 0.062 0.000 2.925 35 V HA 0.690 4.812 4.120 0.003 0.000 0.311 35 V C -0.367 175.781 176.094 0.091 0.000 1.104 35 V CA -0.707 61.618 62.300 0.043 0.000 0.954 35 V CB 1.612 33.439 31.823 0.008 0.000 1.022 35 V HN 0.547 8.737 8.190 -0.000 0.000 0.427 36 T N 5.035 119.610 114.554 0.036 0.000 2.779 36 T HA 0.736 5.088 4.350 0.003 0.000 0.280 36 T C -0.688 174.020 174.700 0.014 0.000 0.987 36 T CA -0.133 61.996 62.100 0.048 0.000 0.966 36 T CB 1.126 69.995 68.868 0.001 0.000 0.933 36 T HN 0.930 9.170 8.240 -0.000 0.000 0.442 37 L N 3.466 124.745 121.223 0.092 0.000 2.386 37 L HA 0.821 5.163 4.340 0.003 0.000 0.271 37 L C -0.440 176.438 176.870 0.013 0.000 0.993 37 L CA -0.221 54.620 54.840 0.001 0.000 0.819 37 L CB 1.968 44.002 42.059 -0.042 0.000 1.294 37 L HN 0.704 8.934 8.230 -0.000 0.000 0.414 38 S N 3.686 119.346 115.700 -0.067 0.000 2.548 38 S HA 0.916 5.388 4.470 0.003 0.000 0.286 38 S C -1.227 173.306 174.600 -0.113 0.000 1.098 38 S CA -0.651 57.505 58.200 -0.073 0.000 0.930 38 S CB 1.976 65.134 63.200 -0.070 0.000 1.070 38 S HN 0.975 9.285 8.310 -0.000 0.000 0.480 39 V N 1.762 121.605 119.914 -0.118 0.000 3.000 39 V HA 0.678 4.800 4.120 0.003 0.000 0.300 39 V C -1.855 174.164 176.094 -0.125 0.000 1.251 39 V CA -0.425 61.779 62.300 -0.160 0.000 0.972 39 V CB 1.992 33.704 31.823 -0.185 0.000 1.065 39 V HN 1.034 9.224 8.190 -0.000 0.000 0.431 40 V N 5.398 125.229 119.914 -0.138 0.000 2.531 40 V HA 0.962 5.084 4.120 0.003 0.000 0.301 40 V C 0.465 176.509 176.094 -0.083 0.000 1.034 40 V CA 0.322 62.577 62.300 -0.075 0.000 0.865 40 V CB 1.548 33.344 31.823 -0.045 0.000 0.995 40 V HN 1.188 9.378 8.190 -0.000 0.000 0.424 41 G N 2.491 111.282 108.800 -0.015 0.000 2.619 41 G HA2 0.814 4.776 3.960 0.003 0.000 0.296 41 G HA3 0.814 4.776 3.960 0.003 0.000 0.296 41 G C -0.862 174.091 174.900 0.089 0.000 1.334 41 G CA -0.314 44.781 45.100 -0.007 0.000 0.934 41 G HN 0.971 9.261 8.290 -0.000 0.000 0.476 42 S N -1.192 114.553 115.700 0.075 0.000 2.564 42 S HA 0.843 5.315 4.470 0.003 0.000 0.274 42 S C -0.955 173.704 174.600 0.098 0.000 1.124 42 S CA -0.691 57.575 58.200 0.111 0.000 0.869 42 S CB 2.252 65.488 63.200 0.060 0.000 1.105 42 S HN 1.099 9.409 8.310 -0.000 0.000 0.472 43 T N 0.174 114.804 114.554 0.126 0.000 2.952 43 T HA 0.539 4.891 4.350 0.003 0.000 0.305 43 T C 0.649 175.403 174.700 0.091 0.000 1.064 43 T CA 0.024 62.184 62.100 0.100 0.000 1.008 43 T CB 1.461 70.397 68.868 0.114 0.000 1.078 43 T HN 1.145 9.385 8.240 -0.000 0.000 0.459 44 S N 2.595 118.335 115.700 0.065 0.000 2.575 44 S HA 0.313 4.785 4.470 0.003 0.000 0.215 44 S C 0.642 175.277 174.600 0.058 0.000 0.966 44 S CA 0.293 58.526 58.200 0.054 0.000 0.911 44 S CB -0.516 62.708 63.200 0.039 0.000 0.780 44 S HN 1.000 9.310 8.310 -0.000 0.000 0.514 45 V N -2.703 117.253 119.914 0.069 0.000 2.962 45 V HA 0.739 4.861 4.120 0.003 0.000 0.313 45 V C -3.404 172.747 176.094 0.096 0.000 1.099 45 V CA -3.121 59.220 62.300 0.070 0.000 0.971 45 V CB 1.411 33.268 31.823 0.056 0.000 1.028 45 V HN -0.124 8.066 8.190 -0.000 0.000 0.430 46 P HA 0.380 4.800 4.420 -0.000 0.000 0.271 46 P C -0.877 176.500 177.300 0.128 0.000 1.218 46 P CA -0.006 63.166 63.100 0.120 0.000 0.780 46 P CB 0.372 32.126 31.700 0.090 0.000 0.901 47 L N 2.374 123.706 121.223 0.182 0.000 2.301 47 L HA 0.472 4.814 4.340 0.003 0.000 0.278 47 L C 0.356 177.355 176.870 0.215 0.000 1.022 47 L CA -0.178 54.783 54.840 0.202 0.000 0.854 47 L CB 0.815 43.022 42.059 0.246 0.000 1.226 47 L HN 0.473 8.703 8.230 -0.000 0.000 0.429 48 S N 0.461 116.248 115.700 0.144 0.000 2.651 48 S HA 0.581 5.053 4.470 0.003 0.000 0.279 48 S C -0.231 174.434 174.600 0.109 0.000 1.148 48 S CA -0.812 57.454 58.200 0.110 0.000 0.837 48 S CB 1.718 64.957 63.200 0.066 0.000 1.138 48 S HN 0.501 8.811 8.310 -0.000 0.000 0.478 49 S N 1.524 117.284 115.700 0.100 0.000 2.558 49 S HA 0.329 4.801 4.470 0.003 0.000 0.291 49 S C -2.237 172.424 174.600 0.102 0.000 1.306 49 S CA -0.525 57.747 58.200 0.119 0.000 1.056 49 S CB -0.755 62.515 63.200 0.118 0.000 0.836 49 S HN 0.762 9.072 8.310 -0.000 0.000 0.504 50 P HA 0.362 4.782 4.420 -0.000 0.000 0.293 50 P C -1.148 176.192 177.300 0.068 0.000 1.300 50 P CA -0.558 62.613 63.100 0.119 0.000 0.792 50 P CB 0.733 32.489 31.700 0.092 0.000 0.925 51 L N 3.679 124.964 121.223 0.102 0.000 2.276 51 L HA 0.376 4.718 4.340 0.003 0.000 0.286 51 L C 0.528 177.460 176.870 0.104 0.000 1.024 51 L CA -0.668 54.243 54.840 0.120 0.000 0.826 51 L CB 1.276 43.464 42.059 0.214 0.000 1.211 51 L HN 0.397 8.627 8.230 -0.000 0.000 0.422 52 K N 3.460 123.881 120.400 0.036 0.000 2.185 52 K HA 0.550 4.872 4.320 0.003 0.000 0.269 52 K C -1.352 175.255 176.600 0.012 0.000 0.987 52 K CA -0.547 55.752 56.287 0.019 0.000 0.865 52 K CB 1.780 34.258 32.500 -0.037 0.000 1.090 52 K HN 0.317 8.567 8.250 -0.000 0.000 0.450 53 V N 4.388 124.327 119.914 0.040 0.000 2.409 53 V HA 0.248 4.370 4.120 0.003 0.000 0.291 53 V C -0.842 175.230 176.094 -0.036 0.000 1.020 53 V CA -0.788 61.486 62.300 -0.043 0.000 0.848 53 V CB 1.662 33.393 31.823 -0.153 0.000 0.990 53 V HN 0.837 9.027 8.190 -0.000 0.000 0.430 54 D N 5.390 125.746 120.400 -0.074 0.000 2.408 54 D HA 0.566 5.208 4.640 0.003 0.000 0.243 54 D C -0.774 175.471 176.300 -0.092 0.000 1.075 54 D CA -0.167 53.775 54.000 -0.097 0.000 0.832 54 D CB 2.472 43.225 40.800 -0.077 0.000 1.162 54 D HN 0.312 8.682 8.370 -0.000 0.000 0.515 55 L N 1.429 122.585 121.223 -0.111 0.000 2.346 55 L HA 0.589 4.931 4.340 0.003 0.000 0.274 55 L C -0.361 176.470 176.870 -0.065 0.000 1.007 55 L CA -1.103 53.692 54.840 -0.076 0.000 0.818 55 L CB 2.372 44.398 42.059 -0.055 0.000 1.284 55 L HN -0.032 8.198 8.230 -0.000 0.000 0.424 56 V N 3.686 123.575 119.914 -0.041 0.000 2.409 56 V HA 0.369 4.491 4.120 0.003 0.000 0.290 56 V C -0.641 175.454 176.094 0.002 0.000 1.017 56 V CA -0.405 61.881 62.300 -0.024 0.000 0.841 56 V CB 1.980 33.787 31.823 -0.028 0.000 1.003 56 V HN 0.435 8.625 8.190 -0.000 0.000 0.426 57 L N 5.478 126.720 121.223 0.031 0.000 2.307 57 L HA 0.718 5.059 4.340 0.003 0.000 0.284 57 L C -0.229 176.720 176.870 0.133 0.000 1.023 57 L CA 0.427 55.317 54.840 0.083 0.000 0.810 57 L CB 1.522 43.634 42.059 0.088 0.000 1.231 57 L HN 0.701 8.931 8.230 -0.000 0.000 0.423 58 E N 3.719 124.039 120.200 0.200 0.000 2.343 58 E HA 0.483 4.835 4.350 0.003 0.000 0.270 58 E C -1.508 175.321 176.600 0.380 0.000 0.895 58 E CA -1.039 55.525 56.400 0.273 0.000 0.767 58 E CB 2.544 32.434 29.700 0.317 0.000 1.248 58 E HN 0.421 8.781 8.360 -0.000 0.000 0.440 59 K N 1.464 121.998 120.400 0.223 0.000 2.316 59 K HA 0.217 4.539 4.320 0.003 0.000 0.251 59 K C -1.002 175.458 176.600 -0.234 0.000 0.934 59 K CA -0.582 55.646 56.287 -0.098 0.000 0.802 59 K CB 1.760 34.093 32.500 -0.277 0.000 1.171 59 K HN 0.502 8.752 8.250 -0.000 0.000 0.426 60 E N 2.802 122.629 120.200 -0.623 0.000 2.290 60 E HA 0.182 4.534 4.350 0.003 0.000 0.277 60 E C -1.368 174.916 176.600 -0.526 0.000 1.035 60 E CA -0.454 55.344 56.400 -1.004 0.000 0.873 60 E CB 0.886 29.836 29.700 -1.250 0.000 1.029 60 E HN 0.241 8.601 8.360 -0.000 0.000 0.419 61 V N 3.790 123.449 119.914 -0.424 0.000 2.569 61 V HA 0.423 4.545 4.120 0.003 0.000 0.301 61 V C 0.090 176.055 176.094 -0.217 0.000 1.044 61 V CA -0.140 62.013 62.300 -0.244 0.000 0.874 61 V CB 1.264 32.996 31.823 -0.151 0.000 1.002 61 V HN 0.930 9.120 8.190 -0.000 0.000 0.424 62 A N 3.792 126.510 122.820 -0.171 0.000 2.745 62 A HA 0.047 4.368 4.320 0.003 0.000 0.296 62 A C 1.748 179.234 177.584 -0.163 0.000 1.500 62 A CA 1.393 53.351 52.037 -0.133 0.000 0.766 62 A CB -1.533 17.411 19.000 -0.093 0.000 1.030 62 A HN 2.742 10.892 8.150 -0.000 0.000 0.489 63 G N -3.052 105.606 108.800 -0.235 0.000 2.155 63 G HA2 -0.216 3.745 3.960 0.003 0.000 0.257 63 G HA3 -0.216 3.745 3.960 0.003 0.000 0.257 63 G C 0.090 174.805 174.900 -0.307 0.000 0.983 63 G CA 0.906 45.855 45.100 -0.253 0.000 0.676 63 G HN 1.536 9.826 8.290 -0.000 0.000 0.528 64 L N -2.006 119.000 121.223 -0.362 0.000 2.301 64 L HA 0.751 5.093 4.340 0.003 0.000 0.264 64 L C -0.300 176.291 176.870 -0.466 0.000 1.016 64 L CA -1.433 53.236 54.840 -0.285 0.000 0.821 64 L CB 1.395 43.386 42.059 -0.114 0.000 1.346 64 L HN 0.100 8.330 8.230 -0.000 0.000 0.429 65 W N 2.578 123.860 121.300 -0.029 0.000 2.291 65 W HA 0.480 5.142 4.660 0.004 0.000 0.312 65 W C -0.578 175.926 176.519 -0.024 0.000 1.061 65 W CA -0.394 56.932 57.345 -0.032 0.000 1.296 65 W CB 0.943 30.388 29.460 -0.025 0.000 1.223 65 W HN -0.007 8.173 8.180 -0.000 0.000 0.421 66 I N 3.732 124.375 120.570 0.122 0.000 2.336 66 I HA 0.194 4.366 4.170 0.003 0.000 0.292 66 I C 0.343 176.524 176.117 0.106 0.000 0.991 66 I CA -1.726 59.620 61.300 0.077 0.000 1.227 66 I CB 1.136 39.141 38.000 0.009 0.000 1.366 66 I HN 0.364 8.574 8.210 -0.000 0.000 0.466 67 K N 6.377 126.829 120.400 0.086 0.000 2.368 67 K HA 0.374 4.696 4.320 0.003 0.000 0.282 67 K C -0.599 176.039 176.600 0.064 0.000 1.035 67 K CA -0.265 56.068 56.287 0.077 0.000 0.973 67 K CB 0.600 33.130 32.500 0.049 0.000 0.957 67 K HN 0.484 8.734 8.250 -0.000 0.000 0.474 68 I N 8.123 128.738 120.570 0.076 0.000 2.315 68 I HA 0.221 4.393 4.170 0.003 0.000 0.291 68 I C -1.734 174.405 176.117 0.037 0.000 1.006 68 I CA -2.433 58.907 61.300 0.067 0.000 1.265 68 I CB 1.340 39.402 38.000 0.103 0.000 1.387 68 I HN 0.589 8.799 8.210 -0.000 0.000 0.475 69 P HA -0.049 4.371 4.420 -0.000 0.000 0.272 69 P C -0.498 176.797 177.300 -0.008 0.000 1.240 69 P CA -0.449 62.651 63.100 -0.000 0.000 0.791 69 P CB 0.895 32.595 31.700 0.000 0.000 0.978 70 c N 1.938 120.516 118.600 -0.037 0.000 2.499 70 c HA 0.483 5.055 4.570 0.003 0.000 0.386 70 c C -0.105 173.966 174.090 -0.032 0.000 1.293 70 c CA 0.589 56.887 56.329 -0.052 0.000 1.884 70 c CB -1.372 41.062 42.510 -0.126 0.000 2.509 70 c HN 0.587 8.817 8.230 -0.000 0.000 0.566 71 T N 4.776 119.329 114.554 -0.001 0.000 3.031 71 T HA 0.274 4.626 4.350 0.003 0.000 0.305 71 T C -0.583 174.152 174.700 0.059 0.000 0.985 71 T CA -0.109 62.001 62.100 0.016 0.000 1.008 71 T CB 1.018 69.900 68.868 0.025 0.000 1.005 71 T HN 0.848 9.088 8.240 -0.000 0.000 0.444 72 D N 2.022 122.457 120.400 0.058 0.000 2.735 72 D HA -0.255 4.387 4.640 0.003 0.000 0.235 72 D C 0.111 176.625 176.300 0.356 0.000 1.175 72 D CA 1.268 55.370 54.000 0.170 0.000 0.683 72 D CB -1.255 39.648 40.800 0.173 0.000 1.008 72 D HN 0.889 9.259 8.370 -0.000 0.000 0.416 73 Y N -3.316 117.083 120.300 0.166 0.000 4.897 73 Y HA -0.329 4.222 4.550 0.003 0.000 0.263 73 Y C 0.839 176.869 175.900 0.216 0.000 0.945 73 Y CA 1.026 59.297 58.100 0.286 0.000 1.858 73 Y CB -1.028 37.564 38.460 0.220 0.000 1.296 73 Y HN 0.305 8.585 8.280 -0.000 0.000 0.490 74 I N 0.328 121.035 120.570 0.230 0.000 2.412 74 I HA 0.640 4.812 4.170 0.003 0.000 0.296 74 I C 0.970 177.130 176.117 0.072 0.000 0.987 74 I CA 0.475 61.857 61.300 0.137 0.000 1.180 74 I CB 0.933 38.989 38.000 0.093 0.000 1.340 74 I HN 0.359 8.569 8.210 -0.000 0.000 0.455 75 G N 4.648 113.480 108.800 0.055 0.000 2.428 75 G HA2 -0.154 3.807 3.960 0.003 0.000 0.202 75 G HA3 -0.154 3.807 3.960 0.003 0.000 0.202 75 G C -0.423 174.475 174.900 -0.004 0.000 1.247 75 G CA -0.617 44.501 45.100 0.030 0.000 1.020 75 G HN 0.458 8.748 8.290 -0.000 0.000 0.529 76 S N 0.575 116.261 115.700 -0.023 0.000 4.085 76 S HA 0.367 4.839 4.470 0.003 0.000 0.189 76 S C 0.630 175.148 174.600 -0.137 0.000 1.392 76 S CA 0.182 58.347 58.200 -0.058 0.000 0.972 76 S CB -1.057 62.123 63.200 -0.034 0.000 1.482 76 S HN 0.783 9.093 8.310 -0.000 0.000 0.446 77 c N 1.828 120.297 118.600 -0.219 0.000 2.539 77 c HA 0.478 5.050 4.570 0.003 0.000 0.392 77 c C 1.171 174.926 174.090 -0.559 0.000 1.269 77 c CA -0.666 55.387 56.329 -0.460 0.000 2.250 77 c CB 0.350 42.404 42.510 -0.759 0.000 2.584 77 c HN 0.419 8.649 8.230 -0.000 0.000 0.589 78 T N 2.708 116.923 114.554 -0.565 0.000 2.786 78 T HA 0.467 4.819 4.350 0.003 0.000 0.283 78 T C -0.845 173.573 174.700 -0.471 0.000 0.992 78 T CA -0.001 61.856 62.100 -0.404 0.000 0.954 78 T CB 0.151 68.898 68.868 -0.201 0.000 0.934 78 T HN 0.353 8.593 8.240 -0.000 0.000 0.440 79 F N 2.444 122.407 119.950 0.021 0.000 2.308 79 F HA 0.359 4.887 4.527 0.003 0.000 0.370 79 F C 1.521 177.355 175.800 0.058 0.000 1.100 79 F CA -1.196 56.858 58.000 0.091 0.000 1.108 79 F CB 0.852 40.011 39.000 0.264 0.000 1.293 79 F HN 0.630 8.930 8.300 -0.000 0.000 0.478 80 E N 1.308 121.598 120.200 0.149 0.000 2.085 80 E HA -0.150 4.202 4.350 0.003 0.000 0.194 80 E C 0.154 176.593 176.600 -0.269 0.000 0.994 80 E CA 1.170 57.541 56.400 -0.049 0.000 0.801 80 E CB 0.018 29.713 29.700 -0.008 0.000 0.743 80 E HN 0.494 8.854 8.360 -0.000 0.000 0.453 81 H N -0.904 118.282 119.070 0.193 0.000 2.348 81 H HA 0.062 4.620 4.556 0.003 0.000 0.232 81 H C -0.051 175.391 175.328 0.189 0.000 1.419 81 H CA -0.351 55.795 56.048 0.163 0.000 1.416 81 H CB 0.193 30.014 29.762 0.098 0.000 1.510 81 H HN 0.105 8.385 8.280 -0.000 0.000 0.507 82 F N 1.066 121.098 119.950 0.137 0.000 2.202 82 F HA -0.234 4.294 4.527 0.003 0.000 0.301 82 F C 1.913 177.770 175.800 0.096 0.000 1.082 82 F CA 1.111 59.169 58.000 0.097 0.000 1.313 82 F CB -0.115 38.933 39.000 0.080 0.000 1.024 82 F HN 0.380 8.680 8.300 -0.000 0.000 0.495 83 c N -0.278 118.387 118.600 0.109 0.000 2.425 83 c HA -0.184 4.388 4.570 0.003 0.000 0.277 83 c C 2.537 176.611 174.090 -0.028 0.000 1.280 83 c CA 1.447 57.798 56.329 0.038 0.000 1.744 83 c CB -1.216 41.358 42.510 0.106 0.000 1.989 83 c HN 0.523 8.753 8.230 -0.000 0.000 0.491 84 D N 0.441 120.859 120.400 0.030 0.000 2.183 84 D HA -0.095 4.547 4.640 0.003 0.000 0.203 84 D C 2.013 178.283 176.300 -0.050 0.000 0.969 84 D CA 0.785 54.791 54.000 0.010 0.000 0.842 84 D CB 0.048 40.880 40.800 0.052 0.000 0.957 84 D HN 0.209 8.579 8.370 -0.000 0.000 0.484 85 V N 0.473 120.313 119.914 -0.124 0.000 2.343 85 V HA -0.223 3.899 4.120 0.003 0.000 0.247 85 V C 2.549 178.459 176.094 -0.308 0.000 1.051 85 V CA 1.223 63.396 62.300 -0.211 0.000 1.036 85 V CB -0.448 31.157 31.823 -0.363 0.000 0.654 85 V HN 0.326 8.516 8.190 -0.000 0.000 0.451 86 L N -0.340 120.617 121.223 -0.443 0.000 2.083 86 L HA -0.176 4.166 4.340 0.003 0.000 0.209 86 L C 2.340 179.173 176.870 -0.062 0.000 1.083 86 L CA 1.499 56.148 54.840 -0.319 0.000 0.752 86 L CB -0.743 41.133 42.059 -0.305 0.000 0.899 86 L HN 0.330 8.560 8.230 -0.000 0.000 0.433 87 D N -0.361 120.049 120.400 0.015 0.000 2.178 87 D HA -0.155 4.487 4.640 0.003 0.000 0.201 87 D C 2.331 178.641 176.300 0.016 0.000 0.980 87 D CA 1.196 55.236 54.000 0.066 0.000 0.842 87 D CB 0.012 40.811 40.800 -0.003 0.000 0.948 87 D HN 0.314 8.684 8.370 -0.000 0.000 0.472 88 M N -0.167 119.421 119.600 -0.020 0.000 2.098 88 M HA -0.026 4.455 4.480 0.003 0.000 0.262 88 M C 2.322 178.602 176.300 -0.032 0.000 1.072 88 M CA 0.891 56.180 55.300 -0.018 0.000 1.133 88 M CB -0.380 32.218 32.600 -0.004 0.000 1.344 88 M HN -0.013 8.277 8.290 -0.000 0.000 0.414 89 L N -0.068 121.112 121.223 -0.072 0.000 2.275 89 L HA -0.017 4.325 4.340 0.003 0.000 0.215 89 L C 0.722 177.557 176.870 -0.057 0.000 1.119 89 L CA 0.642 55.424 54.840 -0.098 0.000 0.790 89 L CB -0.209 41.749 42.059 -0.168 0.000 0.919 89 L HN 0.265 8.495 8.230 -0.000 0.000 0.443 90 I N 0.031 120.596 120.570 -0.007 0.000 2.563 90 I HA 0.266 4.438 4.170 0.003 0.000 0.276 90 I C -2.418 173.792 176.117 0.156 0.000 1.074 90 I CA -1.899 59.436 61.300 0.058 0.000 1.124 90 I CB 1.358 39.360 38.000 0.004 0.000 1.225 90 I HN -0.278 7.932 8.210 -0.000 0.000 0.482 91 P HA -0.019 4.401 4.420 -0.000 0.000 0.260 91 P C 0.191 177.487 177.300 -0.006 0.000 1.172 91 P CA 0.533 63.643 63.100 0.016 0.000 0.760 91 P CB 0.331 32.030 31.700 -0.001 0.000 0.773 92 T N 2.376 116.859 114.554 -0.118 0.000 2.724 92 T HA 0.252 4.604 4.350 0.003 0.000 0.324 92 T C 1.613 176.244 174.700 -0.114 0.000 1.071 92 T CA 1.044 62.997 62.100 -0.246 0.000 1.061 92 T CB -0.176 68.520 68.868 -0.287 0.000 0.990 92 T HN 0.799 9.039 8.240 -0.000 0.000 0.543 93 G N 0.723 109.458 108.800 -0.108 0.000 2.708 93 G HA2 -0.265 3.696 3.960 0.003 0.000 0.229 93 G HA3 -0.265 3.696 3.960 0.003 0.000 0.229 93 G C 0.059 174.947 174.900 -0.019 0.000 1.236 93 G CA 0.293 45.360 45.100 -0.055 0.000 0.749 93 G HN 0.755 9.045 8.290 -0.000 0.000 0.515 94 E N 2.446 122.644 120.200 -0.004 0.000 2.373 94 E HA 0.402 4.754 4.350 0.003 0.000 0.267 94 E C -2.044 174.583 176.600 0.044 0.000 1.032 94 E CA -1.343 55.067 56.400 0.017 0.000 0.889 94 E CB 0.545 30.256 29.700 0.019 0.000 0.984 94 E HN 0.279 8.639 8.360 -0.000 0.000 0.425 95 P HA -0.053 4.367 4.420 -0.000 0.000 0.268 95 P C -0.618 176.712 177.300 0.051 0.000 1.208 95 P CA -0.270 62.852 63.100 0.038 0.000 0.777 95 P CB 0.472 32.181 31.700 0.016 0.000 0.875 96 c N 3.766 122.398 118.600 0.054 0.000 2.689 96 c HA 0.209 4.781 4.570 0.003 0.000 0.409 96 c C -1.445 172.659 174.090 0.023 0.000 1.293 96 c CA -0.551 55.799 56.329 0.035 0.000 2.136 96 c CB -0.754 41.778 42.510 0.037 0.000 2.719 96 c HN 0.561 8.791 8.230 -0.000 0.000 0.644 97 P HA 0.127 4.547 4.420 -0.000 0.000 0.274 97 P C -0.475 176.840 177.300 0.025 0.000 1.246 97 P CA 0.008 63.118 63.100 0.017 0.000 0.795 97 P CB 0.471 32.184 31.700 0.020 0.000 1.006 98 E N 1.882 122.083 120.200 0.002 0.000 2.390 98 E HA 0.081 4.433 4.350 0.003 0.000 0.261 98 E C -1.285 175.310 176.600 -0.010 0.000 1.076 98 E CA -1.383 55.006 56.400 -0.018 0.000 0.905 98 E CB 0.117 29.782 29.700 -0.058 0.000 0.984 98 E HN 0.422 8.782 8.360 -0.000 0.000 0.427 99 P HA 0.022 4.442 4.420 -0.000 0.000 0.255 99 P C 1.098 178.489 177.300 0.151 0.000 1.248 99 P CA 0.127 63.250 63.100 0.038 0.000 0.807 99 P CB 0.426 32.158 31.700 0.053 0.000 1.150 100 L N 0.879 122.194 121.223 0.153 0.000 2.043 100 L HA -0.137 4.205 4.340 0.003 0.000 0.212 100 L C 2.935 179.874 176.870 0.115 0.000 1.075 100 L CA 1.832 56.770 54.840 0.164 0.000 0.752 100 L CB -1.517 40.615 42.059 0.121 0.000 0.891 100 L HN -0.028 8.202 8.230 -0.000 0.000 0.432 101 R N -0.886 119.644 120.500 0.051 0.000 2.096 101 R HA -0.194 4.148 4.340 0.003 0.000 0.240 101 R C 2.148 178.421 176.300 -0.046 0.000 1.139 101 R CA 2.123 58.229 56.100 0.010 0.000 0.952 101 R CB -0.379 29.915 30.300 -0.010 0.000 0.854 101 R HN 0.349 8.619 8.270 -0.000 0.000 0.436 102 T N -0.219 114.254 114.554 -0.134 0.000 2.759 102 T HA -0.160 4.192 4.350 0.003 0.000 0.269 102 T C 0.811 175.247 174.700 -0.441 0.000 1.042 102 T CA 1.424 63.319 62.100 -0.342 0.000 1.140 102 T CB -0.223 68.306 68.868 -0.566 0.000 0.864 102 T HN 0.350 8.590 8.240 -0.000 0.000 0.455 103 Y N 0.463 120.776 120.300 0.021 0.000 2.470 103 Y HA 0.411 4.963 4.550 0.003 0.000 0.284 103 Y C 1.740 177.669 175.900 0.048 0.000 1.188 103 Y CA -0.571 57.548 58.100 0.032 0.000 1.269 103 Y CB -0.352 38.130 38.460 0.037 0.000 1.094 103 Y HN 0.282 8.562 8.280 -0.000 0.000 0.518 104 G N 0.869 109.739 108.800 0.116 0.000 2.198 104 G HA2 -0.303 3.659 3.960 0.003 0.000 0.260 104 G HA3 -0.303 3.659 3.960 0.003 0.000 0.260 104 G C -0.099 174.900 174.900 0.165 0.000 1.025 104 G CA 0.023 45.191 45.100 0.113 0.000 0.769 104 G HN 0.318 8.608 8.290 -0.000 0.000 0.507 105 L N 1.573 122.913 121.223 0.196 0.000 2.326 105 L HA 0.447 4.789 4.340 0.003 0.000 0.278 105 L C -0.926 176.064 176.870 0.200 0.000 1.092 105 L CA -2.093 52.890 54.840 0.238 0.000 0.810 105 L CB 1.047 43.238 42.059 0.220 0.000 1.153 105 L HN 0.031 8.261 8.230 -0.000 0.000 0.439 106 P HA 0.076 4.496 4.420 -0.000 0.000 0.274 106 P C -0.247 177.180 177.300 0.213 0.000 1.256 106 P CA -0.473 62.750 63.100 0.206 0.000 0.795 106 P CB 1.258 33.098 31.700 0.234 0.000 1.038 107 c N -2.460 116.194 118.600 0.089 0.000 3.596 107 c HA 0.537 5.109 4.570 0.003 0.000 0.268 107 c C -0.147 173.727 174.090 -0.360 0.000 1.912 107 c CA -0.570 55.732 56.329 -0.046 0.000 1.721 107 c CB -1.785 40.613 42.510 -0.187 0.000 3.328 107 c HN 0.577 8.807 8.230 -0.000 0.000 0.500 108 H N -1.059 117.958 119.070 -0.088 0.000 3.012 108 H HA 0.572 5.129 4.556 0.003 0.000 0.367 108 H C -0.398 174.436 175.328 -0.824 0.000 1.211 108 H CA -0.405 55.481 56.048 -0.270 0.000 1.139 108 H CB 0.957 30.607 29.762 -0.186 0.000 1.838 108 H HN 0.277 8.557 8.280 -0.000 0.000 0.550 109 c N 3.504 121.827 118.600 -0.463 0.000 2.656 109 c HA 0.257 4.829 4.570 0.003 0.000 0.391 109 c C -1.600 172.288 174.090 -0.337 0.000 1.300 109 c CA -0.716 55.280 56.329 -0.553 0.000 2.302 109 c CB -0.410 42.035 42.510 -0.108 0.000 2.655 109 c HN 0.587 8.817 8.230 -0.000 0.000 0.656 110 P HA 0.361 4.781 4.420 -0.000 0.000 0.286 110 P C -1.428 175.670 177.300 -0.335 0.000 1.261 110 P CA -0.227 62.745 63.100 -0.213 0.000 0.821 110 P CB 0.541 32.207 31.700 -0.057 0.000 1.013 111 F N 1.852 121.829 119.950 0.046 0.000 2.371 111 F HA 0.269 4.798 4.527 0.002 0.000 0.363 111 F C 1.497 177.369 175.800 0.121 0.000 1.122 111 F CA -0.676 57.349 58.000 0.042 0.000 1.129 111 F CB 1.115 40.063 39.000 -0.086 0.000 1.173 111 F HN 0.197 8.497 8.300 -0.000 0.000 0.489 112 K N 1.553 122.135 120.400 0.304 0.000 2.219 112 K HA 0.276 4.598 4.320 0.003 0.000 0.258 112 K C -0.386 176.387 176.600 0.289 0.000 1.008 112 K CA -0.805 55.624 56.287 0.237 0.000 0.928 112 K CB 0.626 33.225 32.500 0.166 0.000 0.983 112 K HN 0.395 8.645 8.250 -0.000 0.000 0.484 113 E N 0.165 120.471 120.200 0.176 0.000 2.467 113 E HA 0.278 4.629 4.350 0.003 0.000 0.264 113 E C 0.472 177.128 176.600 0.092 0.000 1.020 113 E CA 1.357 57.843 56.400 0.142 0.000 0.945 113 E CB 0.447 30.195 29.700 0.080 0.000 0.942 113 E HN 0.855 9.215 8.360 -0.000 0.000 0.449 114 G N 0.595 109.429 108.800 0.057 0.000 2.357 114 G HA2 0.184 4.146 3.960 0.003 0.000 0.289 114 G HA3 0.184 4.146 3.960 0.003 0.000 0.289 114 G C -1.027 173.785 174.900 -0.148 0.000 1.302 114 G CA -0.741 44.293 45.100 -0.110 0.000 0.936 114 G HN 0.491 8.781 8.290 -0.000 0.000 0.513 115 T N 0.475 114.856 114.554 -0.288 0.000 2.823 115 T HA 0.676 5.028 4.350 0.003 0.000 0.279 115 T C -1.371 173.106 174.700 -0.371 0.000 0.998 115 T CA -0.006 61.988 62.100 -0.177 0.000 0.994 115 T CB 1.094 69.910 68.868 -0.087 0.000 0.960 115 T HN 0.425 8.665 8.240 -0.000 0.000 0.448 116 Y N 0.940 121.237 120.300 -0.006 0.000 2.350 116 Y HA 0.529 5.081 4.550 0.003 0.000 0.338 116 Y C 0.337 176.216 175.900 -0.035 0.000 0.961 116 Y CA -0.840 57.257 58.100 -0.005 0.000 1.100 116 Y CB 1.897 40.352 38.460 -0.008 0.000 1.179 116 Y HN 0.513 8.793 8.280 -0.000 0.000 0.454 117 S N 3.988 119.737 115.700 0.082 0.000 2.561 117 S HA 0.560 5.032 4.470 0.003 0.000 0.303 117 S C -1.571 172.990 174.600 -0.065 0.000 1.110 117 S CA -0.620 57.576 58.200 -0.007 0.000 1.034 117 S CB 1.513 64.690 63.200 -0.038 0.000 1.010 117 S HN 0.519 8.829 8.310 -0.000 0.000 0.482 118 L N 5.092 126.245 121.223 -0.116 0.000 2.316 118 L HA 0.620 4.962 4.340 0.003 0.000 0.280 118 L C -2.892 173.808 176.870 -0.283 0.000 1.006 118 L CA -1.833 52.877 54.840 -0.218 0.000 0.836 118 L CB 1.001 43.017 42.059 -0.071 0.000 1.221 118 L HN 0.302 8.532 8.230 -0.000 0.000 0.418 119 P HA 0.106 4.526 4.420 -0.000 0.000 0.272 119 P C -1.036 176.140 177.300 -0.206 0.000 1.230 119 P CA -0.343 62.547 63.100 -0.349 0.000 0.788 119 P CB 0.396 31.814 31.700 -0.470 0.000 0.949 120 K N 1.213 121.551 120.400 -0.103 0.000 2.477 120 K HA 0.117 4.439 4.320 0.003 0.000 0.275 120 K C -0.185 176.402 176.600 -0.022 0.000 1.054 120 K CA 0.968 57.230 56.287 -0.042 0.000 1.135 120 K CB -0.373 32.111 32.500 -0.028 0.000 0.854 120 K HN 0.421 8.671 8.250 -0.000 0.000 0.484 121 S N 2.609 118.320 115.700 0.018 0.000 2.549 121 S HA 0.267 4.739 4.470 0.003 0.000 0.280 121 S C -1.111 173.447 174.600 -0.069 0.000 1.109 121 S CA -1.034 57.141 58.200 -0.041 0.000 0.905 121 S CB 1.946 65.102 63.200 -0.075 0.000 1.081 121 S HN 0.412 8.722 8.310 -0.000 0.000 0.477 122 E N 0.861 120.938 120.200 -0.205 0.000 2.301 122 E HA 0.682 5.034 4.350 0.003 0.000 0.275 122 E C -1.325 175.044 176.600 -0.385 0.000 1.030 122 E CA 0.001 56.311 56.400 -0.150 0.000 0.852 122 E CB 0.500 30.140 29.700 -0.099 0.000 1.060 122 E HN 0.415 8.775 8.360 -0.000 0.000 0.401 123 F N 0.370 120.305 119.950 -0.026 0.000 2.591 123 F HA 0.350 4.879 4.527 0.003 0.000 0.309 123 F C -0.495 175.288 175.800 -0.028 0.000 1.098 123 F CA -1.198 56.786 58.000 -0.026 0.000 0.937 123 F CB 1.350 40.329 39.000 -0.034 0.000 1.250 123 F HN 0.065 8.365 8.300 -0.000 0.000 0.447 124 V N 3.496 123.505 119.914 0.159 0.000 2.583 124 V HA 0.225 4.347 4.120 0.003 0.000 0.287 124 V C -0.121 176.019 176.094 0.077 0.000 1.051 124 V CA -0.667 61.682 62.300 0.081 0.000 1.010 124 V CB 1.350 33.200 31.823 0.045 0.000 0.988 124 V HN 0.488 8.678 8.190 -0.000 0.000 0.478 125 V N 7.715 127.653 119.914 0.040 0.000 2.508 125 V HA 0.177 4.299 4.120 0.003 0.000 0.281 125 V C -1.981 174.113 176.094 -0.000 0.000 1.041 125 V CA -1.425 60.881 62.300 0.011 0.000 1.016 125 V CB 1.006 32.826 31.823 -0.005 0.000 0.984 125 V HN 0.822 9.012 8.190 -0.000 0.000 0.478 126 P HA 0.031 4.451 4.420 -0.000 0.000 0.260 126 P C -0.439 176.849 177.300 -0.019 0.000 1.207 126 P CA 0.017 63.108 63.100 -0.015 0.000 0.780 126 P CB 0.047 31.733 31.700 -0.023 0.000 0.789 127 D N 3.049 123.442 120.400 -0.012 0.000 2.363 127 D HA -0.011 4.631 4.640 0.003 0.000 0.263 127 D C 1.210 177.499 176.300 -0.018 0.000 1.258 127 D CA 0.147 54.139 54.000 -0.014 0.000 0.907 127 D CB 0.354 41.150 40.800 -0.007 0.000 1.107 127 D HN 0.250 8.620 8.370 -0.000 0.000 0.495 128 L N 3.316 124.522 121.223 -0.027 0.000 2.187 128 L HA -0.102 4.240 4.340 0.003 0.000 0.213 128 L C 1.613 178.467 176.870 -0.027 0.000 1.100 128 L CA 0.973 55.794 54.840 -0.032 0.000 0.765 128 L CB -0.659 41.371 42.059 -0.048 0.000 0.904 128 L HN 0.682 8.912 8.230 -0.000 0.000 0.437 129 E N -0.402 119.783 120.200 -0.025 0.000 3.286 129 E HA -0.224 4.128 4.350 0.003 0.000 0.292 129 E C -0.097 176.483 176.600 -0.034 0.000 0.928 129 E CA 0.049 56.437 56.400 -0.020 0.000 0.982 129 E CB -0.974 28.720 29.700 -0.009 0.000 1.500 129 E HN 0.468 8.828 8.360 -0.000 0.000 0.441 130 L N 0.293 121.480 121.223 -0.060 0.000 2.387 130 L HA 0.564 4.906 4.340 0.003 0.000 0.266 130 L C -1.928 174.851 176.870 -0.151 0.000 1.059 130 L CA -2.200 52.575 54.840 -0.108 0.000 0.801 130 L CB 0.559 42.538 42.059 -0.134 0.000 1.223 130 L HN -0.087 8.143 8.230 -0.000 0.000 0.456 131 P HA 0.024 4.444 4.420 -0.000 0.000 0.271 131 P C 0.510 177.578 177.300 -0.388 0.000 1.226 131 P CA -0.128 62.780 63.100 -0.320 0.000 0.765 131 P CB 0.891 32.236 31.700 -0.591 0.000 0.835 132 S N 3.921 119.542 115.700 -0.132 0.000 2.392 132 S HA -0.203 4.269 4.470 0.003 0.000 0.232 132 S C 1.631 176.209 174.600 -0.037 0.000 1.041 132 S CA 0.981 59.151 58.200 -0.050 0.000 1.026 132 S CB -1.256 61.970 63.200 0.044 0.000 0.845 132 S HN 0.716 9.026 8.310 -0.000 0.000 0.465 133 W N 0.639 121.959 121.300 0.034 0.000 2.611 133 W HA 0.175 4.837 4.660 0.003 0.000 0.251 133 W C 1.407 177.946 176.519 0.033 0.000 1.265 133 W CA 0.125 57.487 57.345 0.029 0.000 1.295 133 W CB -0.577 28.894 29.460 0.018 0.000 1.129 133 W HN 0.377 8.557 8.180 -0.000 0.000 0.630 134 L N 2.556 123.316 121.223 -0.770 0.000 2.357 134 L HA 0.059 4.401 4.340 0.003 0.000 0.211 134 L C 2.643 179.381 176.870 -0.220 0.000 1.075 134 L CA 2.665 57.086 54.840 -0.698 0.000 0.830 134 L CB -0.840 40.583 42.059 -1.059 0.000 0.996 134 L HN -0.005 8.225 8.230 -0.000 0.000 0.467 135 T N -4.130 110.337 114.554 -0.146 0.000 2.978 135 T HA 0.008 4.360 4.350 0.003 0.000 0.262 135 T C 1.026 175.827 174.700 0.169 0.000 1.063 135 T CA 0.535 62.660 62.100 0.041 0.000 1.140 135 T CB -1.008 67.850 68.868 -0.017 0.000 0.886 135 T HN 0.235 8.475 8.240 -0.000 0.000 0.470 136 T N 2.212 116.823 114.554 0.095 0.000 2.908 136 T HA 0.501 4.853 4.350 0.003 0.000 0.301 136 T C 0.614 175.383 174.700 0.115 0.000 1.019 136 T CA 0.669 62.845 62.100 0.126 0.000 1.152 136 T CB 0.181 69.109 68.868 0.099 0.000 0.966 136 T HN 0.883 9.123 8.240 -0.000 0.000 0.540 137 G N 3.244 112.124 108.800 0.133 0.000 2.352 137 G HA2 0.166 4.128 3.960 0.003 0.000 0.283 137 G HA3 0.166 4.128 3.960 0.003 0.000 0.283 137 G C -1.912 172.990 174.900 0.003 0.000 1.308 137 G CA -1.006 44.083 45.100 -0.018 0.000 0.892 137 G HN 0.576 8.866 8.290 -0.000 0.000 0.504 138 N N -0.136 118.462 118.700 -0.171 0.000 2.362 138 N HA 0.708 5.450 4.740 0.003 0.000 0.298 138 N C -1.452 174.051 175.510 -0.012 0.000 1.048 138 N CA -0.134 52.942 53.050 0.043 0.000 0.858 138 N CB 1.665 40.212 38.487 0.100 0.000 1.218 138 N HN 0.442 8.822 8.380 -0.000 0.000 0.488 139 Y N 0.197 120.708 120.300 0.351 0.000 2.602 139 Y HA 0.556 5.108 4.550 0.003 0.000 0.342 139 Y C 0.336 176.350 175.900 0.191 0.000 1.029 139 Y CA -0.829 57.487 58.100 0.360 0.000 1.080 139 Y CB 1.994 40.562 38.460 0.181 0.000 1.284 139 Y HN 0.131 8.411 8.280 -0.000 0.000 0.485 140 R N 1.453 122.084 120.500 0.217 0.000 2.651 140 R HA 0.693 5.035 4.340 0.003 0.000 0.278 140 R C -1.904 174.394 176.300 -0.003 0.000 1.010 140 R CA -0.879 55.160 56.100 -0.102 0.000 0.896 140 R CB 2.991 32.952 30.300 -0.565 0.000 1.211 140 R HN 0.735 9.005 8.270 -0.000 0.000 0.456 141 I N 0.832 121.384 120.570 -0.029 0.000 2.647 141 I HA 0.335 4.507 4.170 0.003 0.000 0.295 141 I C -1.157 174.933 176.117 -0.046 0.000 1.078 141 I CA -0.439 60.853 61.300 -0.014 0.000 1.048 141 I CB 2.121 40.128 38.000 0.012 0.000 1.239 141 I HN 0.636 8.846 8.210 -0.000 0.000 0.421 142 E N 5.365 125.536 120.200 -0.048 0.000 2.210 142 E HA 0.451 4.802 4.350 0.003 0.000 0.266 142 E C -1.761 174.810 176.600 -0.048 0.000 0.883 142 E CA -0.499 55.869 56.400 -0.053 0.000 0.761 142 E CB 1.882 31.544 29.700 -0.064 0.000 1.156 142 E HN 0.493 8.853 8.360 -0.000 0.000 0.412 143 S N 3.589 119.259 115.700 -0.050 0.000 2.561 143 S HA 0.468 4.940 4.470 0.003 0.000 0.303 143 S C -1.284 173.275 174.600 -0.067 0.000 1.110 143 S CA -0.578 57.582 58.200 -0.066 0.000 1.034 143 S CB 1.218 64.368 63.200 -0.083 0.000 1.010 143 S HN 0.319 8.629 8.310 -0.000 0.000 0.482 144 V N 5.669 125.542 119.914 -0.070 0.000 2.417 144 V HA 0.573 4.695 4.120 0.003 0.000 0.291 144 V C -0.464 175.588 176.094 -0.071 0.000 1.024 144 V CA -0.797 61.466 62.300 -0.061 0.000 0.861 144 V CB 1.435 33.229 31.823 -0.049 0.000 0.985 144 V HN 0.818 9.008 8.190 -0.000 0.000 0.436 145 L N 5.596 126.780 121.223 -0.066 0.000 2.307 145 L HA 0.866 5.208 4.340 0.003 0.000 0.284 145 L C 0.124 176.974 176.870 -0.033 0.000 1.023 145 L CA 0.674 55.475 54.840 -0.065 0.000 0.810 145 L CB 1.697 43.709 42.059 -0.078 0.000 1.231 145 L HN 0.896 9.126 8.230 -0.000 0.000 0.423 146 S N 2.191 117.879 115.700 -0.021 0.000 2.671 146 S HA 0.836 5.308 4.470 0.003 0.000 0.277 146 S C -0.889 173.714 174.600 0.005 0.000 1.165 146 S CA -0.737 57.459 58.200 -0.008 0.000 0.822 146 S CB 1.604 64.794 63.200 -0.015 0.000 1.150 146 S HN 0.698 9.008 8.310 -0.000 0.000 0.479 147 S N 0.195 115.901 115.700 0.010 0.000 2.720 147 S HA 0.584 5.056 4.470 0.003 0.000 0.278 147 S C -0.466 174.143 174.600 0.014 0.000 1.172 147 S CA -0.044 58.167 58.200 0.018 0.000 1.019 147 S CB 0.529 63.751 63.200 0.037 0.000 1.049 147 S HN 1.701 10.011 8.310 -0.000 0.000 0.483 148 S N 3.025 118.731 115.700 0.009 0.000 3.614 148 S HA -0.170 4.302 4.470 0.003 0.000 0.360 148 S C 1.212 175.816 174.600 0.007 0.000 1.023 148 S CA 1.395 59.602 58.200 0.012 0.000 1.114 148 S CB -1.756 61.457 63.200 0.022 0.000 0.907 148 S HN 2.261 10.571 8.310 -0.000 0.000 0.470 149 G N -0.258 108.542 108.800 -0.001 0.000 2.179 149 G HA2 -0.310 3.652 3.960 0.003 0.000 0.260 149 G HA3 -0.310 3.652 3.960 0.003 0.000 0.260 149 G C -0.178 174.721 174.900 -0.001 0.000 0.977 149 G CA 0.665 45.764 45.100 -0.002 0.000 0.641 149 G HN 0.663 8.953 8.290 -0.000 0.000 0.533 150 K N 0.487 120.889 120.400 0.003 0.000 2.213 150 K HA 0.454 4.776 4.320 0.003 0.000 0.270 150 K C 0.479 177.080 176.600 0.002 0.000 1.002 150 K CA -0.828 55.462 56.287 0.004 0.000 0.868 150 K CB 1.520 34.026 32.500 0.010 0.000 1.093 150 K HN 0.255 8.505 8.250 -0.000 0.000 0.454 151 R N 3.625 124.124 120.500 -0.002 0.000 2.449 151 R HA 0.041 4.383 4.340 0.003 0.000 0.296 151 R C 0.335 176.635 176.300 -0.000 0.000 1.047 151 R CA 0.178 56.275 56.100 -0.005 0.000 1.018 151 R CB 0.325 30.620 30.300 -0.008 0.000 0.962 151 R HN 0.691 8.961 8.270 -0.000 0.000 0.428 152 L N 2.973 124.194 121.223 -0.002 0.000 2.425 152 L HA 0.398 4.740 4.340 0.003 0.000 0.215 152 L C 1.006 177.875 176.870 -0.003 0.000 1.065 152 L CA 0.355 55.197 54.840 0.003 0.000 0.842 152 L CB 0.650 42.714 42.059 0.008 0.000 1.033 152 L HN 0.845 9.075 8.230 -0.000 0.000 0.474 153 G N -1.396 107.395 108.800 -0.015 0.000 2.632 153 G HA2 0.447 4.409 3.960 0.003 0.000 0.292 153 G HA3 0.447 4.409 3.960 0.003 0.000 0.292 153 G C -2.299 172.586 174.900 -0.025 0.000 1.465 153 G CA -0.353 44.736 45.100 -0.017 0.000 0.824 153 G HN -0.129 8.161 8.290 -0.000 0.000 0.509 154 c N 1.416 120.007 118.600 -0.015 0.000 2.752 154 c HA 0.786 5.358 4.570 0.003 0.000 0.360 154 c C -0.671 173.421 174.090 0.004 0.000 1.081 154 c CA -0.661 55.657 56.329 -0.018 0.000 1.272 154 c CB -0.338 42.161 42.510 -0.019 0.000 1.754 154 c HN 0.989 9.219 8.230 -0.000 0.000 0.483 155 I N 2.361 122.931 120.570 0.001 0.000 2.934 155 I HA 0.745 4.917 4.170 0.003 0.000 0.306 155 I C -1.196 174.933 176.117 0.021 0.000 1.110 155 I CA -0.747 60.581 61.300 0.047 0.000 1.019 155 I CB 2.148 40.183 38.000 0.058 0.000 1.227 155 I HN 0.522 8.732 8.210 -0.000 0.000 0.434 156 K N 4.558 124.985 120.400 0.045 0.000 2.378 156 K HA 0.753 5.075 4.320 0.003 0.000 0.252 156 K C -1.457 175.158 176.600 0.025 0.000 0.931 156 K CA -0.595 55.685 56.287 -0.012 0.000 0.794 156 K CB 2.979 35.437 32.500 -0.071 0.000 1.181 156 K HN 0.556 8.806 8.250 -0.000 0.000 0.425 157 I N 1.457 122.021 120.570 -0.009 0.000 2.686 157 I HA 0.502 4.673 4.170 0.003 0.000 0.295 157 I C -0.995 175.095 176.117 -0.045 0.000 1.114 157 I CA -0.956 60.351 61.300 0.012 0.000 1.038 157 I CB 2.245 40.300 38.000 0.092 0.000 1.238 157 I HN 0.643 8.853 8.210 -0.000 0.000 0.420 158 A N 4.323 127.090 122.820 -0.089 0.000 2.355 158 A HA 0.981 5.303 4.320 0.003 0.000 0.317 158 A C -0.894 176.754 177.584 0.106 0.000 1.094 158 A CA -0.430 51.585 52.037 -0.036 0.000 0.764 158 A CB 1.580 20.517 19.000 -0.106 0.000 1.230 158 A HN 0.875 9.025 8.150 -0.000 0.000 0.448 159 A N 1.171 124.127 122.820 0.227 0.000 2.572 159 A HA 0.837 5.159 4.320 0.003 0.000 0.295 159 A C -0.435 177.339 177.584 0.317 0.000 1.072 159 A CA -0.418 51.804 52.037 0.309 0.000 0.691 159 A CB 1.375 20.554 19.000 0.298 0.000 1.291 159 A HN 1.018 9.168 8.150 -0.000 0.000 0.404 160 S N 0.273 116.137 115.700 0.272 0.000 2.532 160 S HA 0.775 5.247 4.470 0.003 0.000 0.301 160 S C -0.712 174.021 174.600 0.221 0.000 1.083 160 S CA -0.452 57.909 58.200 0.269 0.000 1.025 160 S CB 1.039 64.357 63.200 0.196 0.000 1.056 160 S HN 0.550 8.860 8.310 -0.000 0.000 0.494 161 L N 2.062 123.439 121.223 0.256 0.000 2.342 161 L HA 0.670 5.012 4.340 0.003 0.000 0.271 161 L C -0.628 176.327 176.870 0.141 0.000 1.008 161 L CA -0.998 53.942 54.840 0.166 0.000 0.818 161 L CB 1.743 43.892 42.059 0.150 0.000 1.296 161 L HN 0.371 8.601 8.230 -0.000 0.000 0.427 162 K N 0.882 121.337 120.400 0.092 0.000 2.502 162 K HA 0.542 4.864 4.320 0.003 0.000 0.254 162 K C -0.449 176.186 176.600 0.059 0.000 0.947 162 K CA -0.268 56.065 56.287 0.077 0.000 0.834 162 K CB 1.988 34.527 32.500 0.065 0.000 1.112 162 K HN 0.657 8.907 8.250 -0.000 0.000 0.427 163 G N 5.150 113.985 108.800 0.059 0.000 2.428 163 G HA2 0.352 4.314 3.960 0.003 0.000 0.320 163 G HA3 0.352 4.314 3.960 0.003 0.000 0.320 163 G C 0.289 175.219 174.900 0.049 0.000 1.098 163 G CA -0.591 44.533 45.100 0.040 0.000 0.984 163 G HN 0.651 8.941 8.290 -0.000 0.000 0.444 164 I N 0.000 120.595 120.570 0.041 0.000 2.984 164 I HA 0.000 4.172 4.170 0.003 0.000 0.288 164 I CA 0.000 61.326 61.300 0.044 0.000 1.566 164 I CB 0.000 38.020 38.000 0.034 0.000 1.214 164 I HN 0.000 8.210 8.210 -0.000 0.000 0.494