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 2hi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKFACRAITR GRAEGEALVT KEYISFLGGI DKETGIVKED CEIKGESVAG DATA SEQUENCE RILVFPGGKG STVGSYVLLN LRKNGVAPKA IINKKTETII AVGAAMAEIP DATA SEQUENCE LVEVRDEKFF EAVKTGDRVV VNADEGYVEL IE 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 V HA 0.000 3.986 4.120 -0.222 0.000 0.244 1 V C 0.000 175.951 176.094 -0.239 0.000 1.182 1 V CA 0.000 62.160 62.300 -0.234 0.000 1.235 1 V CB 0.000 31.611 31.823 -0.354 0.000 1.184 2 K N 2.654 122.893 120.400 -0.269 0.000 2.579 2 K HA 0.581 5.088 4.320 -0.003 -0.188 0.250 2 K C -1.746 174.727 176.600 -0.212 0.000 0.952 2 K CA -1.146 55.105 56.287 -0.059 0.000 0.857 2 K CB 2.008 34.632 32.500 0.207 0.000 1.123 2 K HN -0.247 7.828 8.250 -0.291 0.000 0.433 3 F N 3.371 123.263 119.950 -0.098 0.000 2.377 3 F HA 0.121 4.496 4.527 -0.252 0.000 0.328 3 F C -0.810 174.521 175.800 -0.781 0.000 1.094 3 F CA -0.744 57.068 58.000 -0.314 0.000 1.093 3 F CB 2.742 41.622 39.000 -0.201 0.000 1.214 3 F HN 0.186 8.537 8.300 0.084 0.000 0.518 4 A N 1.254 123.736 122.820 -0.564 0.000 2.260 4 A HA 0.594 4.432 4.320 -1.035 -0.140 0.314 4 A C -0.836 176.573 177.584 -0.292 0.000 1.257 4 A CA -1.293 50.335 52.037 -0.682 0.000 0.871 4 A CB 0.389 19.088 19.000 -0.501 0.000 1.166 4 A HN 0.303 8.302 8.150 -0.252 0.000 0.522 5 C N 2.391 121.547 119.300 -0.241 0.000 2.668 5 C HA 0.193 4.557 4.460 -0.161 0.000 0.355 5 C C -1.767 173.166 174.990 -0.094 0.000 1.277 5 C CA -1.488 57.428 59.018 -0.171 0.000 1.787 5 C CB 4.515 32.121 27.740 -0.224 0.000 2.233 5 C HN 0.178 8.146 8.230 -0.248 0.113 0.495 6 R N 0.003 120.462 120.500 -0.069 0.000 2.196 6 R HA 0.102 4.426 4.340 -0.026 0.000 0.340 6 R C -1.662 174.623 176.300 -0.025 0.000 1.043 6 R CA -0.730 55.349 56.100 -0.034 0.000 0.883 6 R CB 0.767 31.053 30.300 -0.022 0.000 1.078 6 R HN 0.621 8.737 8.270 -0.080 0.106 0.462 7 A N 6.670 129.482 122.820 -0.013 0.000 2.309 7 A HA 0.199 4.631 4.320 -0.010 -0.119 0.298 7 A C -0.978 176.605 177.584 -0.002 0.000 1.165 7 A CA -0.633 51.401 52.037 -0.006 0.000 0.821 7 A CB 1.059 20.062 19.000 0.005 0.000 1.102 7 A HN 0.658 8.803 8.150 -0.008 0.000 0.500 8 I N 2.075 122.644 120.570 -0.001 0.000 2.899 8 I HA 0.183 4.352 4.170 -0.002 0.000 0.257 8 I C 0.481 176.595 176.117 -0.003 0.000 1.115 8 I CA 0.780 62.079 61.300 -0.002 0.000 1.451 8 I CB 1.167 39.165 38.000 -0.003 0.000 1.251 8 I HN 0.542 8.751 8.210 -0.000 0.000 0.456 9 T N -0.536 114.016 114.554 -0.003 0.000 2.910 9 T HA 0.227 4.573 4.350 -0.006 0.000 0.279 9 T C -0.980 173.721 174.700 0.002 0.000 0.989 9 T CA -1.384 60.713 62.100 -0.004 0.000 0.968 9 T CB 2.263 71.126 68.868 -0.009 0.000 1.135 9 T HN -0.612 7.627 8.240 -0.001 0.000 0.562 10 R N -2.611 117.891 120.500 0.003 0.000 3.029 10 R HA 0.037 4.459 4.340 0.011 -0.076 0.239 10 R C -0.554 175.751 176.300 0.009 0.000 1.351 10 R CA -1.284 54.820 56.100 0.007 0.000 1.052 10 R CB 2.879 33.183 30.300 0.006 0.000 1.354 10 R HN 0.021 8.290 8.270 -0.001 0.000 0.499 11 G N -2.663 106.144 108.800 0.011 0.000 2.603 11 G HA2 -0.285 3.681 3.960 0.010 0.000 0.686 11 G HA3 -0.285 3.681 3.960 0.010 0.000 0.686 11 G C -3.022 171.889 174.900 0.018 0.000 1.286 11 G CA -0.589 44.518 45.100 0.012 0.000 0.871 11 G HN -0.396 8.076 8.290 0.011 -0.175 0.568 12 R N -1.727 118.784 120.500 0.018 0.000 2.604 12 R HA 0.878 5.419 4.340 0.029 -0.183 0.281 12 R C -2.221 174.094 176.300 0.025 0.000 1.020 12 R CA -2.006 54.108 56.100 0.024 0.000 0.899 12 R CB 2.920 33.232 30.300 0.020 0.000 1.205 12 R HN 0.131 8.410 8.270 0.015 0.000 0.450 13 A N 3.816 126.655 122.820 0.033 0.000 2.475 13 A HA 0.388 4.725 4.320 0.028 0.000 0.301 13 A C -2.264 175.343 177.584 0.038 0.000 1.059 13 A CA -1.122 50.935 52.037 0.034 0.000 0.710 13 A CB 3.324 22.347 19.000 0.039 0.000 1.288 13 A HN 1.097 9.157 8.150 0.038 0.113 0.408 14 E N 2.398 122.618 120.200 0.033 0.000 2.218 14 E HA 0.384 4.758 4.350 0.040 0.000 0.263 14 E C -1.652 174.967 176.600 0.032 0.000 0.879 14 E CA -2.122 54.298 56.400 0.033 0.000 0.762 14 E CB 1.867 31.582 29.700 0.025 0.000 1.166 14 E HN 0.157 8.535 8.360 0.029 0.000 0.415 15 G N 1.512 110.333 108.800 0.035 0.000 2.550 15 G HA2 0.166 4.141 3.960 0.025 0.000 0.293 15 G HA3 0.166 4.147 3.960 0.034 0.000 0.293 15 G C -3.058 171.858 174.900 0.027 0.000 1.402 15 G CA 0.186 45.304 45.100 0.031 0.000 0.784 15 G HN -0.470 7.844 8.290 0.041 0.000 0.482 16 E N 0.037 120.248 120.200 0.019 0.000 2.338 16 E HA 0.237 4.742 4.350 0.008 -0.150 0.272 16 E C -0.748 175.855 176.600 0.006 0.000 1.029 16 E CA -0.616 55.790 56.400 0.010 0.000 0.872 16 E CB 1.531 31.233 29.700 0.004 0.000 1.015 16 E HN 0.307 8.679 8.360 0.019 0.000 0.417 17 A N 6.914 129.731 122.820 -0.006 0.000 2.354 17 A HA 0.200 4.651 4.320 -0.002 -0.132 0.281 17 A C -2.212 175.344 177.584 -0.046 0.000 1.174 17 A CA -0.413 51.611 52.037 -0.022 0.000 0.828 17 A CB 0.889 19.863 19.000 -0.043 0.000 1.099 17 A HN 1.115 9.151 8.150 -0.009 0.108 0.516 18 L N 4.574 125.762 121.223 -0.060 0.000 2.325 18 L HA 0.753 5.047 4.340 -0.076 0.000 0.281 18 L C -2.385 174.391 176.870 -0.156 0.000 1.004 18 L CA -1.240 53.548 54.840 -0.088 0.000 0.823 18 L CB 3.143 45.162 42.059 -0.067 0.000 1.236 18 L HN 0.999 9.095 8.230 -0.047 0.105 0.415 19 V N 6.803 126.626 119.914 -0.151 0.000 2.384 19 V HA 0.436 4.554 4.120 -0.256 -0.152 0.287 19 V C -1.202 174.780 176.094 -0.186 0.000 1.020 19 V CA -1.772 60.417 62.300 -0.185 0.000 0.850 19 V CB 1.752 33.499 31.823 -0.126 0.000 0.987 19 V HN 0.786 8.907 8.190 -0.116 0.000 0.436 20 T N 8.183 122.575 114.554 -0.271 0.000 3.081 20 T HA -0.039 4.235 4.350 -0.128 0.000 0.250 20 T C 1.029 175.652 174.700 -0.128 0.000 1.100 20 T CA -0.107 61.884 62.100 -0.182 0.000 1.038 20 T CB -0.137 68.621 68.868 -0.184 0.000 0.962 20 T HN 0.137 8.125 8.240 -0.420 0.000 0.516 21 K N -0.386 119.923 120.400 -0.151 0.000 9.641 21 K HA -0.471 3.755 4.320 -0.157 0.000 0.509 21 K C -0.505 175.970 176.600 -0.208 0.000 0.371 21 K CA 2.716 58.912 56.287 -0.151 0.000 1.955 21 K CB -1.722 30.713 32.500 -0.108 0.000 0.718 21 K HN 0.164 8.253 8.250 -0.178 0.055 1.078 22 E N -1.662 118.457 120.200 -0.134 0.000 2.392 22 E HA -0.021 4.219 4.350 -0.184 0.000 0.256 22 E C 0.619 177.149 176.600 -0.117 0.000 1.145 22 E CA -0.273 56.055 56.400 -0.119 0.000 0.929 22 E CB 0.497 30.193 29.700 -0.007 0.000 0.998 22 E HN -0.034 8.190 8.360 -0.086 0.084 0.442 23 Y N -1.569 118.734 120.300 0.006 0.000 2.570 23 Y HA 0.011 4.783 4.550 0.018 -0.211 0.336 23 Y C 0.492 176.378 175.900 -0.024 0.000 1.284 23 Y CA -0.443 57.655 58.100 -0.004 0.000 1.761 23 Y CB -1.625 36.816 38.460 -0.031 0.000 1.724 23 Y HN 0.397 8.779 8.280 0.170 0.000 0.455 24 I N -3.308 117.314 120.570 0.087 0.000 2.412 24 I HA 0.426 4.591 4.170 -0.009 0.000 0.296 24 I C -1.230 174.734 176.117 -0.255 0.000 0.987 24 I CA -1.352 59.934 61.300 -0.023 0.000 1.180 24 I CB 1.526 39.540 38.000 0.023 0.000 1.340 24 I HN -0.642 7.614 8.210 0.132 0.033 0.455 25 S N 3.344 118.880 115.700 -0.274 0.000 2.766 25 S HA 0.190 4.213 4.470 -0.745 0.000 0.307 25 S C 0.654 174.971 174.600 -0.471 0.000 1.121 25 S CA -1.423 56.506 58.200 -0.451 0.000 0.980 25 S CB 2.117 65.203 63.200 -0.190 0.000 1.159 25 S HN -0.041 8.178 8.310 -0.152 0.000 0.546 26 F N 1.224 121.114 119.950 -0.100 0.000 2.696 26 F HA 0.215 4.707 4.527 -0.058 0.000 0.296 26 F C 0.909 176.696 175.800 -0.022 0.000 1.181 26 F CA -0.271 57.689 58.000 -0.066 0.000 1.411 26 F CB -0.916 38.036 39.000 -0.079 0.000 1.014 26 F HN 0.574 8.751 8.300 -0.206 0.000 0.512 27 L N -1.889 119.376 121.223 0.070 0.000 2.275 27 L HA -0.186 4.201 4.340 0.079 0.000 0.215 27 L C 0.550 177.461 176.870 0.069 0.000 1.119 27 L CA 1.600 56.478 54.840 0.062 0.000 0.790 27 L CB -0.576 41.497 42.059 0.024 0.000 0.919 27 L HN -0.028 8.071 8.230 -0.010 0.124 0.443 28 G N -4.234 104.609 108.800 0.072 0.000 2.609 28 G HA2 -0.041 3.974 3.960 0.093 0.000 0.082 28 G HA3 -0.041 3.952 3.960 0.056 0.000 0.082 28 G C -0.328 174.616 174.900 0.074 0.000 1.075 28 G CA 0.586 45.730 45.100 0.075 0.000 1.172 28 G HN -0.931 7.344 8.290 0.058 0.050 0.532 29 G N 1.228 110.062 108.800 0.056 0.000 2.498 29 G HA2 -0.351 3.636 3.960 0.045 0.000 0.229 29 G HA3 -0.351 3.640 3.960 0.051 0.000 0.229 29 G C -0.880 174.065 174.900 0.076 0.000 1.156 29 G CA 0.836 45.969 45.100 0.057 0.000 0.680 29 G HN 0.185 8.505 8.290 0.049 0.000 0.512 30 I N 0.630 121.259 120.570 0.099 0.000 2.412 30 I HA 0.180 4.566 4.170 0.089 -0.162 0.296 30 I C -1.027 175.138 176.117 0.081 0.000 0.987 30 I CA -1.026 60.335 61.300 0.102 0.000 1.180 30 I CB 1.864 39.949 38.000 0.142 0.000 1.340 30 I HN -0.483 7.686 8.210 0.113 0.109 0.455 31 D N 5.738 126.177 120.400 0.064 0.000 2.425 31 D HA -0.031 4.637 4.640 0.048 0.000 0.247 31 D C 1.077 177.408 176.300 0.052 0.000 1.147 31 D CA 0.618 54.649 54.000 0.051 0.000 0.879 31 D CB 2.003 42.828 40.800 0.041 0.000 1.179 31 D HN 0.354 8.645 8.370 0.063 0.116 0.456 32 K N 4.378 124.806 120.400 0.046 0.000 2.147 32 K HA -0.279 4.072 4.320 0.051 0.000 0.205 32 K C 0.841 177.462 176.600 0.035 0.000 1.049 32 K CA 2.803 59.116 56.287 0.043 0.000 0.936 32 K CB -0.210 32.312 32.500 0.037 0.000 0.722 32 K HN 0.361 8.637 8.250 0.042 0.000 0.446 33 E N -3.704 116.514 120.200 0.031 0.000 2.290 33 E HA 0.146 4.511 4.350 0.025 0.000 0.199 33 E C 1.731 178.347 176.600 0.027 0.000 0.912 33 E CA 0.926 57.341 56.400 0.026 0.000 0.924 33 E CB 0.910 30.622 29.700 0.020 0.000 0.901 33 E HN -0.391 8.220 8.360 0.031 -0.232 0.487 34 T N -1.466 113.105 114.554 0.029 0.000 3.014 34 T HA -0.103 4.262 4.350 0.025 0.000 0.263 34 T C 1.156 175.877 174.700 0.034 0.000 1.078 34 T CA 1.879 63.996 62.100 0.028 0.000 1.135 34 T CB 0.951 69.835 68.868 0.027 0.000 0.895 34 T HN 0.359 9.081 8.240 0.030 -0.464 0.480 35 G N 1.453 110.279 108.800 0.043 0.000 2.143 35 G HA2 -0.320 3.739 3.960 0.062 0.000 0.248 35 G HA3 -0.320 3.669 3.960 0.049 0.000 0.248 35 G C -1.627 173.306 174.900 0.055 0.000 0.991 35 G CA 0.462 45.594 45.100 0.053 0.000 0.689 35 G HN -0.251 7.963 8.290 0.043 0.101 0.522 36 I N 0.495 121.095 120.570 0.049 0.000 2.353 36 I HA 0.225 4.600 4.170 0.045 -0.178 0.293 36 I C 0.532 176.682 176.117 0.054 0.000 0.992 36 I CA -2.967 58.361 61.300 0.045 0.000 1.268 36 I CB 0.584 38.604 38.000 0.034 0.000 1.387 36 I HN -0.591 7.607 8.210 0.045 0.040 0.478 37 V N 3.785 123.733 119.914 0.056 0.000 2.403 37 V HA 0.057 4.381 4.120 0.074 -0.159 0.265 37 V C 0.062 176.183 176.094 0.045 0.000 1.034 37 V CA 0.510 62.847 62.300 0.061 0.000 1.036 37 V CB -0.653 31.208 31.823 0.064 0.000 1.032 37 V HN 0.616 8.837 8.190 0.052 0.000 0.478 38 K N 5.291 125.718 120.400 0.045 0.000 2.379 38 K HA 0.022 4.360 4.320 0.030 0.000 0.194 38 K C 0.245 176.864 176.600 0.032 0.000 1.031 38 K CA -0.607 55.701 56.287 0.035 0.000 1.037 38 K CB -0.379 32.141 32.500 0.034 0.000 0.824 38 K HN 0.793 8.973 8.250 0.053 0.101 0.516 39 E N 0.718 120.940 120.200 0.037 0.000 2.349 39 E HA -0.074 4.292 4.350 0.027 0.000 0.265 39 E C -1.863 174.753 176.600 0.027 0.000 1.064 39 E CA -0.550 55.870 56.400 0.032 0.000 0.886 39 E CB 1.423 31.145 29.700 0.037 0.000 1.036 39 E HN -0.798 7.539 8.360 0.046 0.051 0.413 40 D N -0.420 119.994 120.400 0.022 0.000 2.168 40 D HA 0.069 4.718 4.640 0.015 0.000 0.246 40 D C -0.416 175.893 176.300 0.015 0.000 1.050 40 D CA -0.464 53.545 54.000 0.016 0.000 0.857 40 D CB 1.376 42.184 40.800 0.013 0.000 1.169 40 D HN 0.180 8.563 8.370 0.022 0.000 0.453 41 C N 2.592 121.897 119.300 0.008 0.000 3.924 41 C HA 0.284 4.745 4.460 0.002 0.000 0.435 41 C C -0.658 174.327 174.990 -0.008 0.000 1.200 41 C CA -0.326 58.692 59.018 0.000 0.000 2.209 41 C CB 1.322 29.061 27.740 -0.002 0.000 2.747 41 C HN 0.160 8.394 8.230 0.006 0.000 0.418 42 E N -0.022 120.172 120.200 -0.010 0.000 2.094 42 E HA 0.043 4.387 4.350 -0.009 0.000 0.254 42 E C -0.128 176.466 176.600 -0.011 0.000 1.086 42 E CA 0.515 56.907 56.400 -0.013 0.000 1.741 42 E CB 1.471 31.158 29.700 -0.022 0.000 3.572 42 E HN 0.003 8.359 8.360 -0.007 0.000 0.995 43 I N 3.120 123.681 120.570 -0.014 0.000 3.771 43 I HA 0.091 4.256 4.170 -0.010 0.000 0.327 43 I C -1.623 174.494 176.117 0.000 0.000 1.435 43 I CA -0.728 60.566 61.300 -0.011 0.000 1.259 43 I CB -1.571 36.416 38.000 -0.021 0.000 1.292 43 I HN -0.074 8.124 8.210 -0.020 0.000 0.429 44 K N 1.736 122.138 120.400 0.004 0.000 2.339 44 K HA -0.218 4.113 4.320 0.018 0.000 0.286 44 K C 0.528 177.136 176.600 0.012 0.000 1.050 44 K CA 1.097 57.392 56.287 0.012 0.000 0.956 44 K CB 0.183 32.690 32.500 0.012 0.000 0.990 44 K HN -0.609 7.535 8.250 0.001 0.107 0.475 45 G N 5.970 114.781 108.800 0.018 0.000 2.284 45 G HA2 -0.314 3.657 3.960 0.018 0.000 0.201 45 G HA3 -0.314 3.653 3.960 0.013 0.000 0.201 45 G C -0.630 174.280 174.900 0.018 0.000 0.998 45 G CA -0.340 44.770 45.100 0.016 0.000 0.651 45 G HN 0.251 8.554 8.290 0.023 0.000 0.489 46 E N 0.732 120.943 120.200 0.018 0.000 2.292 46 E HA 0.273 4.633 4.350 0.017 0.000 0.258 46 E C -1.082 175.535 176.600 0.029 0.000 1.115 46 E CA -1.418 54.993 56.400 0.019 0.000 0.929 46 E CB 1.865 31.573 29.700 0.013 0.000 1.161 46 E HN -0.473 7.837 8.360 0.017 0.060 0.453 47 S N -1.823 113.894 115.700 0.029 0.000 2.593 47 S HA 0.797 5.502 4.470 0.045 -0.208 0.297 47 S C 0.678 175.305 174.600 0.044 0.000 1.112 47 S CA -1.344 56.879 58.200 0.038 0.000 1.043 47 S CB 2.296 65.516 63.200 0.033 0.000 1.054 47 S HN 0.159 8.483 8.310 0.023 0.000 0.516 48 V N -3.926 116.024 119.914 0.061 0.000 3.342 48 V HA 0.280 4.435 4.120 0.059 0.000 0.322 48 V C -1.463 174.670 176.094 0.066 0.000 1.370 48 V CA -1.955 60.388 62.300 0.073 0.000 1.170 48 V CB -0.459 31.434 31.823 0.117 0.000 1.101 48 V HN -0.171 8.059 8.190 0.067 0.000 0.442 49 A N -0.187 122.663 122.820 0.050 0.000 2.545 49 A HA -0.146 4.266 4.320 0.047 -0.064 0.297 49 A C 0.627 178.234 177.584 0.037 0.000 1.340 49 A CA -0.011 52.051 52.037 0.043 0.000 1.016 49 A CB -1.631 17.390 19.000 0.035 0.000 1.122 49 A HN -0.486 7.597 8.150 0.045 0.095 0.537 50 G N 4.651 113.476 108.800 0.041 0.000 2.130 50 G HA2 -0.357 3.624 3.960 0.035 0.000 0.216 50 G HA3 -0.357 3.620 3.960 0.029 0.000 0.216 50 G C -1.752 173.170 174.900 0.036 0.000 0.999 50 G CA -0.276 44.845 45.100 0.035 0.000 0.686 50 G HN 0.155 8.474 8.290 0.048 0.000 0.515 51 R N -3.814 116.712 120.500 0.043 0.000 2.960 51 R HA 0.820 5.181 4.340 0.035 0.000 0.249 51 R C -1.530 174.802 176.300 0.054 0.000 1.192 51 R CA -2.656 53.468 56.100 0.040 0.000 1.035 51 R CB 2.673 32.990 30.300 0.029 0.000 1.234 51 R HN -0.856 7.444 8.270 0.051 0.000 0.493 52 I N -0.813 119.786 120.570 0.048 0.000 2.331 52 I HA 0.338 4.685 4.170 0.086 -0.126 0.292 52 I C -1.592 174.555 176.117 0.050 0.000 0.998 52 I CA -2.019 59.321 61.300 0.067 0.000 1.267 52 I CB 0.221 38.263 38.000 0.071 0.000 1.386 52 I HN 0.746 8.864 8.210 0.034 0.113 0.476 53 L N 7.184 128.462 121.223 0.091 0.000 2.322 53 L HA 0.680 5.125 4.340 -0.114 -0.173 0.281 53 L C -1.398 175.465 176.870 -0.013 0.000 1.014 53 L CA -1.676 53.165 54.840 0.002 0.000 0.815 53 L CB 2.112 44.285 42.059 0.188 0.000 1.247 53 L HN 0.529 8.846 8.230 0.145 0.000 0.421 54 V N 3.561 123.327 119.914 -0.247 0.000 2.448 54 V HA 0.501 4.890 4.120 0.188 -0.155 0.295 54 V C -1.460 174.469 176.094 -0.275 0.000 1.025 54 V CA -1.360 60.910 62.300 -0.050 0.000 0.859 54 V CB 1.109 32.957 31.823 0.042 0.000 0.988 54 V HN 0.552 8.521 8.190 -0.368 0.000 0.431 55 F N 5.178 125.260 119.950 0.221 0.000 2.565 55 F HA 0.575 5.122 4.527 0.035 0.000 0.313 55 F C -2.161 173.722 175.800 0.138 0.000 1.091 55 F CA -2.481 55.584 58.000 0.107 0.000 0.915 55 F CB 2.564 41.577 39.000 0.022 0.000 1.208 55 F HN 0.603 9.217 8.300 0.524 0.000 0.453 56 P HA -0.000 4.131 4.420 -0.481 0.000 0.217 56 P C -1.007 176.302 177.300 0.014 0.000 1.154 56 P CA 1.068 64.012 63.100 -0.259 0.000 0.841 56 P CB 0.728 32.078 31.700 -0.583 0.000 0.788 57 G N -4.486 104.378 108.800 0.108 0.000 2.430 57 G HA2 0.131 4.169 3.960 0.130 0.000 0.300 57 G HA3 0.131 4.271 3.960 0.299 0.000 0.300 57 G C -2.746 172.270 174.900 0.195 0.000 1.330 57 G CA -0.346 44.878 45.100 0.207 0.000 0.813 57 G HN -0.725 7.578 8.290 0.021 0.000 0.487 58 G N -2.583 106.274 108.800 0.095 0.000 2.719 58 G HA2 0.514 4.389 3.960 0.062 0.000 0.298 58 G HA3 0.514 4.393 3.960 -0.135 0.000 0.298 58 G C -1.604 173.294 174.900 -0.004 0.000 1.433 58 G CA -0.503 44.598 45.100 0.003 0.000 1.034 58 G HN 0.094 8.428 8.290 0.073 0.000 0.517 59 K N 3.495 123.896 120.400 0.001 0.000 2.350 59 K HA 0.055 4.334 4.320 -0.068 0.000 0.279 59 K C 0.990 177.568 176.600 -0.036 0.000 1.027 59 K CA 0.574 56.837 56.287 -0.040 0.000 0.969 59 K CB 0.100 32.576 32.500 -0.040 0.000 0.954 59 K HN -0.185 8.090 8.250 0.042 0.000 0.474 60 G N 5.064 113.842 108.800 -0.036 0.000 5.356 60 G HA2 -0.410 3.537 3.960 -0.021 0.000 0.309 60 G HA3 -0.410 3.540 3.960 -0.017 0.000 0.309 60 G C -0.441 174.451 174.900 -0.014 0.000 1.451 60 G CA 0.490 45.577 45.100 -0.022 0.000 0.978 60 G HN 0.431 8.693 8.290 -0.047 0.000 0.771 61 S N -1.336 114.357 115.700 -0.011 0.000 3.587 61 S HA -0.384 4.095 4.470 0.016 0.000 0.337 61 S C -0.135 174.477 174.600 0.020 0.000 1.119 61 S CA 0.280 58.484 58.200 0.007 0.000 0.976 61 S CB -1.097 62.105 63.200 0.003 0.000 0.922 61 S HN -0.067 8.198 8.310 -0.021 0.033 0.503 62 T N -2.162 112.404 114.554 0.020 0.000 3.023 62 T HA -0.202 4.158 4.350 0.017 0.000 0.266 62 T C -0.597 174.126 174.700 0.039 0.000 1.093 62 T CA 1.951 64.066 62.100 0.023 0.000 1.129 62 T CB 0.582 69.463 68.868 0.021 0.000 0.899 62 T HN 0.039 8.260 8.240 0.015 0.027 0.491 63 V N -2.641 117.306 119.914 0.055 0.000 3.147 63 V HA 0.147 4.304 4.120 0.061 0.000 0.306 63 V C -1.710 174.444 176.094 0.100 0.000 1.209 63 V CA -2.290 60.056 62.300 0.077 0.000 1.023 63 V CB 2.491 34.373 31.823 0.099 0.000 1.059 63 V HN -0.868 7.321 8.190 0.054 0.033 0.435 64 G N 0.790 109.639 108.800 0.082 0.000 3.578 64 G HA2 -0.136 4.006 3.960 0.128 0.000 0.220 64 G HA3 -0.136 3.929 3.960 0.176 0.000 0.220 64 G C -0.080 174.772 174.900 -0.079 0.000 0.933 64 G CA 0.700 45.851 45.100 0.084 0.000 0.847 64 G HN 0.067 8.394 8.290 0.062 0.000 0.612 65 S N 0.294 115.901 115.700 -0.156 0.000 2.447 65 S HA -0.085 4.334 4.470 -0.254 -0.101 0.233 65 S C 0.489 174.882 174.600 -0.346 0.000 1.006 65 S CA 1.707 59.721 58.200 -0.311 0.000 0.957 65 S CB 0.031 62.968 63.200 -0.439 0.000 0.773 65 S HN -0.050 8.188 8.310 -0.121 0.000 0.507 66 Y N -2.707 117.568 120.300 -0.043 0.000 2.479 66 Y HA -0.119 4.408 4.550 -0.038 0.000 0.283 66 Y C 1.775 177.649 175.900 -0.042 0.000 1.109 66 Y CA 2.462 60.541 58.100 -0.035 0.000 1.239 66 Y CB -0.485 37.965 38.460 -0.016 0.000 1.108 66 Y HN -0.207 8.011 8.280 -0.033 0.043 0.548 67 V N -1.523 118.451 119.914 0.100 0.000 2.515 67 V HA -0.325 3.840 4.120 0.075 0.000 0.250 67 V C 1.133 177.214 176.094 -0.022 0.000 1.058 67 V CA 3.010 65.341 62.300 0.053 0.000 1.064 67 V CB -0.700 31.169 31.823 0.076 0.000 0.675 67 V HN -0.500 7.746 8.190 0.093 0.000 0.461 68 L N -0.906 120.242 121.223 -0.125 0.000 2.083 68 L HA -0.368 3.855 4.340 -0.194 0.000 0.209 68 L C 2.415 179.232 176.870 -0.088 0.000 1.083 68 L CA 2.839 57.567 54.840 -0.188 0.000 0.752 68 L CB -0.929 40.935 42.059 -0.324 0.000 0.899 68 L HN -0.748 7.373 8.230 -0.152 0.018 0.433 69 L N -1.670 119.523 121.223 -0.050 0.000 2.072 69 L HA -0.296 4.027 4.340 -0.028 0.000 0.205 69 L C 1.374 178.248 176.870 0.006 0.000 1.079 69 L CA 2.702 57.532 54.840 -0.015 0.000 0.752 69 L CB -0.276 41.790 42.059 0.011 0.000 0.906 69 L HN -0.653 7.537 8.230 -0.049 0.011 0.436 70 N N -0.473 118.240 118.700 0.021 0.000 2.120 70 N HA -0.307 4.448 4.740 0.024 0.000 0.188 70 N C 2.424 177.946 175.510 0.019 0.000 1.024 70 N CA 3.517 56.582 53.050 0.025 0.000 0.852 70 N CB 0.117 38.626 38.487 0.035 0.000 1.003 70 N HN -0.653 7.671 8.380 0.030 0.073 0.424 71 L N -1.212 120.021 121.223 0.016 0.000 2.083 71 L HA -0.266 4.091 4.340 0.028 0.000 0.209 71 L C 2.287 179.166 176.870 0.015 0.000 1.083 71 L CA 2.755 57.607 54.840 0.021 0.000 0.752 71 L CB -0.299 41.776 42.059 0.026 0.000 0.899 71 L HN 0.169 8.405 8.230 0.010 0.000 0.433 72 R N -1.015 119.487 120.500 0.004 0.000 2.075 72 R HA -0.291 4.054 4.340 0.008 0.000 0.232 72 R C 2.009 178.313 176.300 0.008 0.000 1.126 72 R CA 2.500 58.602 56.100 0.003 0.000 0.963 72 R CB -0.449 29.845 30.300 -0.009 0.000 0.858 72 R HN -0.455 7.707 8.270 -0.005 0.106 0.435 73 K N -3.308 117.097 120.400 0.008 0.000 2.439 73 K HA -0.141 4.184 4.320 0.008 0.000 0.197 73 K C 1.118 177.725 176.600 0.012 0.000 1.041 73 K CA 2.055 58.348 56.287 0.010 0.000 0.970 73 K CB -0.690 31.816 32.500 0.010 0.000 0.773 73 K HN -0.216 8.039 8.250 0.008 0.000 0.479 74 N N -2.490 116.219 118.700 0.014 0.000 2.392 74 N HA -0.013 4.736 4.740 0.014 0.000 0.177 74 N C 0.099 175.619 175.510 0.017 0.000 1.066 74 N CA 0.690 53.750 53.050 0.016 0.000 0.895 74 N CB 0.474 38.973 38.487 0.020 0.000 0.988 74 N HN -0.663 7.557 8.380 0.015 0.170 0.457 75 G N -1.259 107.551 108.800 0.018 0.000 2.143 75 G HA2 -0.298 3.729 3.960 0.018 0.000 0.249 75 G HA3 -0.298 3.673 3.960 0.017 0.000 0.249 75 G C 0.207 175.122 174.900 0.024 0.000 0.981 75 G CA 0.808 45.919 45.100 0.019 0.000 0.665 75 G HN -0.400 7.721 8.290 0.016 0.179 0.528 76 V N -5.537 114.394 119.914 0.028 0.000 3.376 76 V HA 0.202 4.343 4.120 0.035 0.000 0.313 76 V C -1.595 174.527 176.094 0.048 0.000 1.393 76 V CA -1.638 60.684 62.300 0.037 0.000 1.125 76 V CB -0.387 31.459 31.823 0.037 0.000 1.037 76 V HN -0.390 7.767 8.190 0.026 0.049 0.440 77 A N 0.129 122.974 122.820 0.042 0.000 2.279 77 A HA 0.455 4.815 4.320 0.067 0.000 0.303 77 A C -2.359 175.261 177.584 0.061 0.000 1.108 77 A CA -3.049 49.018 52.037 0.050 0.000 0.830 77 A CB -0.136 18.878 19.000 0.023 0.000 1.106 77 A HN -0.704 7.386 8.150 0.032 0.080 0.493 78 P HA 0.225 4.935 4.420 0.088 -0.237 0.271 78 P C -0.641 176.703 177.300 0.073 0.000 1.218 78 P CA -0.618 62.542 63.100 0.099 0.000 0.780 78 P CB 0.784 32.584 31.700 0.166 0.000 0.901 79 K N -0.451 119.989 120.400 0.065 0.000 2.057 79 K HA -0.271 4.073 4.320 0.040 0.000 0.206 79 K C -0.357 176.277 176.600 0.056 0.000 1.050 79 K CA 2.828 59.145 56.287 0.051 0.000 0.935 79 K CB 0.900 33.427 32.500 0.046 0.000 0.715 79 K HN 0.221 8.511 8.250 0.067 0.000 0.439 80 A N -6.197 116.671 122.820 0.080 0.000 2.606 80 A HA 0.340 4.704 4.320 0.072 0.000 0.293 80 A C -2.686 174.982 177.584 0.141 0.000 1.082 80 A CA -0.798 51.292 52.037 0.088 0.000 0.685 80 A CB 3.258 22.302 19.000 0.073 0.000 1.284 80 A HN -0.866 7.338 8.150 0.091 0.000 0.408 81 I N -0.655 120.009 120.570 0.157 0.000 2.499 81 I HA 0.907 5.503 4.170 0.302 -0.245 0.288 81 I C -1.493 174.747 176.117 0.205 0.000 1.048 81 I CA -1.453 60.001 61.300 0.256 0.000 1.062 81 I CB 3.710 41.906 38.000 0.328 0.000 1.238 81 I HN -0.172 8.106 8.210 0.114 0.000 0.426 82 I N 5.435 126.147 120.570 0.236 0.000 2.378 82 I HA 0.692 5.075 4.170 0.062 -0.175 0.291 82 I C -1.388 174.891 176.117 0.270 0.000 0.992 82 I CA -3.370 58.014 61.300 0.140 0.000 1.154 82 I CB -0.102 37.906 38.000 0.013 0.000 1.315 82 I HN 0.379 8.763 8.210 0.290 0.000 0.448 83 N N 6.154 124.984 118.700 0.217 0.000 2.312 83 N HA 0.921 6.230 4.740 0.439 -0.305 0.296 83 N C -0.311 175.387 175.510 0.314 0.000 1.193 83 N CA -1.151 52.084 53.050 0.309 0.000 0.773 83 N CB 4.473 43.088 38.487 0.213 0.000 1.435 83 N HN 0.375 8.822 8.380 0.112 0.000 0.484 84 K N 1.022 121.641 120.400 0.365 0.000 2.202 84 K HA 0.222 4.941 4.320 0.307 -0.214 0.201 84 K C -0.223 176.454 176.600 0.127 0.000 1.051 84 K CA -0.124 56.325 56.287 0.272 0.000 0.977 84 K CB 1.794 34.365 32.500 0.118 0.000 0.792 84 K HN -0.012 8.429 8.250 0.319 0.000 0.469 85 K N -0.807 119.658 120.400 0.108 0.000 2.690 85 K HA 0.270 4.790 4.320 0.061 -0.164 0.243 85 K C -1.635 175.009 176.600 0.073 0.000 0.982 85 K CA -0.528 55.803 56.287 0.073 0.000 0.955 85 K CB 1.223 33.756 32.500 0.054 0.000 1.185 85 K HN -0.788 7.538 8.250 0.127 0.000 0.467 86 T N 5.237 119.830 114.554 0.065 0.000 2.880 86 T HA 0.076 4.469 4.350 0.072 0.000 0.279 86 T C -1.307 173.418 174.700 0.042 0.000 0.990 86 T CA -0.878 61.261 62.100 0.064 0.000 0.938 86 T CB 1.105 70.015 68.868 0.069 0.000 1.206 86 T HN 0.757 9.510 8.240 0.058 -0.478 0.573 87 E N 0.325 120.551 120.200 0.042 0.000 2.277 87 E HA 0.288 4.649 4.350 0.018 0.000 0.266 87 E C 0.546 177.154 176.600 0.014 0.000 0.901 87 E CA -2.004 54.412 56.400 0.026 0.000 0.782 87 E CB 2.935 32.654 29.700 0.031 0.000 1.228 87 E HN 0.296 8.691 8.360 0.059 0.000 0.424 88 T N 5.481 120.035 114.554 0.000 0.000 2.788 88 T HA -0.265 4.077 4.350 -0.013 0.000 0.268 88 T C 1.885 176.567 174.700 -0.031 0.000 1.044 88 T CA 4.266 66.358 62.100 -0.014 0.000 1.139 88 T CB -0.022 68.837 68.868 -0.016 0.000 0.867 88 T HN 0.635 8.876 8.240 0.001 0.000 0.454 89 I N -2.157 118.396 120.570 -0.030 0.000 2.454 89 I HA -0.271 3.847 4.170 -0.087 0.000 0.254 89 I C 1.164 177.236 176.117 -0.074 0.000 1.156 89 I CA 3.169 64.433 61.300 -0.059 0.000 1.433 89 I CB -0.888 37.086 38.000 -0.043 0.000 1.082 89 I HN -0.313 8.227 8.210 -0.015 -0.339 0.432 90 I N 0.896 121.449 120.570 -0.029 0.000 2.286 90 I HA -0.489 3.600 4.170 -0.135 0.000 0.245 90 I C 1.477 177.543 176.117 -0.085 0.000 1.104 90 I CA 3.615 64.883 61.300 -0.053 0.000 1.397 90 I CB -0.639 37.404 38.000 0.072 0.000 1.072 90 I HN -0.967 7.117 8.210 0.004 0.128 0.417 91 A N 0.628 123.420 122.820 -0.047 0.000 1.908 91 A HA -0.354 3.943 4.320 -0.037 0.000 0.218 91 A C 2.055 179.599 177.584 -0.067 0.000 1.181 91 A CA 3.230 55.240 52.037 -0.045 0.000 0.627 91 A CB -0.739 18.245 19.000 -0.026 0.000 0.818 91 A HN -0.213 7.839 8.150 -0.027 0.081 0.445 92 V N -1.776 118.088 119.914 -0.083 0.000 2.295 92 V HA -0.500 3.574 4.120 -0.077 0.000 0.246 92 V C 2.211 178.231 176.094 -0.123 0.000 1.049 92 V CA 4.287 66.528 62.300 -0.099 0.000 1.024 92 V CB -0.508 31.242 31.823 -0.121 0.000 0.648 92 V HN -0.181 7.962 8.190 -0.079 0.000 0.447 93 G N -2.034 106.669 108.800 -0.161 0.000 2.418 93 G HA2 -0.346 3.591 3.960 -0.170 0.000 0.217 93 G HA3 -0.346 3.478 3.960 -0.226 0.000 0.217 93 G C 0.643 175.454 174.900 -0.148 0.000 1.158 93 G CA 2.073 47.065 45.100 -0.180 0.000 0.771 93 G HN -0.521 7.669 8.290 -0.166 0.000 0.545 94 A N 1.402 124.137 122.820 -0.142 0.000 1.969 94 A HA -0.380 3.871 4.320 -0.115 0.000 0.218 94 A C 1.350 178.895 177.584 -0.065 0.000 1.169 94 A CA 2.868 54.843 52.037 -0.104 0.000 0.635 94 A CB -0.494 18.458 19.000 -0.081 0.000 0.810 94 A HN 0.374 8.434 8.150 -0.149 0.000 0.445 95 A N -1.991 120.793 122.820 -0.061 0.000 1.929 95 A HA -0.268 4.033 4.320 -0.032 0.000 0.216 95 A C 1.676 179.237 177.584 -0.038 0.000 1.176 95 A CA 2.504 54.516 52.037 -0.042 0.000 0.628 95 A CB -0.343 18.633 19.000 -0.040 0.000 0.816 95 A HN -0.263 7.724 8.150 -0.073 0.118 0.444 96 M N -2.810 116.761 119.600 -0.049 0.000 2.334 96 M HA -0.154 4.310 4.480 -0.027 0.000 0.266 96 M C 1.568 177.850 176.300 -0.031 0.000 1.082 96 M CA 2.433 57.711 55.300 -0.037 0.000 1.141 96 M CB 0.681 33.257 32.600 -0.041 0.000 1.380 96 M HN -0.621 7.518 8.290 -0.066 0.111 0.440 97 A N -2.483 120.311 122.820 -0.043 0.000 2.251 97 A HA 0.011 4.317 4.320 -0.024 0.000 0.209 97 A C -1.179 176.390 177.584 -0.024 0.000 1.187 97 A CA -0.565 51.451 52.037 -0.035 0.000 0.823 97 A CB 0.312 19.279 19.000 -0.054 0.000 0.846 97 A HN -0.156 7.959 8.150 -0.059 0.000 0.486 98 E N -2.942 117.245 120.200 -0.023 0.000 2.252 98 E HA -0.397 3.945 4.350 -0.013 0.000 0.199 98 E C -2.226 174.369 176.600 -0.009 0.000 1.352 98 E CA 0.482 56.875 56.400 -0.013 0.000 0.682 98 E CB -1.644 28.053 29.700 -0.005 0.000 1.142 98 E HN -0.376 7.891 8.360 -0.028 0.077 0.367 99 I N 0.856 121.417 120.570 -0.015 0.000 2.502 99 I HA 0.588 4.920 4.170 0.008 -0.156 0.276 99 I C -1.767 174.353 176.117 0.005 0.000 1.057 99 I CA -3.412 57.885 61.300 -0.005 0.000 1.163 99 I CB 1.318 39.305 38.000 -0.023 0.000 1.288 99 I HN 0.352 8.438 8.210 -0.026 0.108 0.479 100 P HA -0.155 4.272 4.420 0.012 0.000 0.251 100 P C -1.705 175.612 177.300 0.027 0.000 1.154 100 P CA 0.161 63.272 63.100 0.019 0.000 0.805 100 P CB -0.927 30.789 31.700 0.026 0.000 0.759 101 L N 7.044 128.278 121.223 0.019 0.000 2.298 101 L HA 0.795 5.365 4.340 0.050 -0.200 0.284 101 L C -1.857 175.022 176.870 0.015 0.000 1.013 101 L CA -1.936 52.921 54.840 0.028 0.000 0.824 101 L CB 2.803 44.874 42.059 0.019 0.000 1.221 101 L HN 0.730 8.965 8.230 0.009 0.000 0.418 102 V N 1.494 121.413 119.914 0.008 0.000 2.789 102 V HA 0.700 4.943 4.120 -0.018 -0.133 0.311 102 V C -2.521 173.553 176.094 -0.034 0.000 1.073 102 V CA -3.031 59.252 62.300 -0.027 0.000 0.921 102 V CB 3.666 35.449 31.823 -0.066 0.000 1.009 102 V HN 0.106 8.310 8.190 0.023 0.000 0.426 103 E N 4.815 124.994 120.200 -0.036 0.000 2.145 103 E HA 0.793 5.377 4.350 0.016 -0.224 0.270 103 E C -1.863 174.698 176.600 -0.065 0.000 0.906 103 E CA -2.236 54.155 56.400 -0.016 0.000 0.761 103 E CB 3.396 33.104 29.700 0.013 0.000 1.116 103 E HN 0.852 9.068 8.360 -0.036 0.123 0.408 104 V N 6.937 126.803 119.914 -0.079 0.000 2.439 104 V HA 0.354 4.366 4.120 -0.181 0.000 0.282 104 V C -0.837 175.247 176.094 -0.016 0.000 1.039 104 V CA -2.118 60.093 62.300 -0.149 0.000 0.913 104 V CB 2.600 34.186 31.823 -0.396 0.000 0.983 104 V HN 0.974 9.046 8.190 -0.013 0.110 0.460 105 R N 6.560 127.035 120.500 -0.041 0.000 2.280 105 R HA -0.028 4.330 4.340 0.030 0.000 0.195 105 R C -1.112 175.197 176.300 0.015 0.000 0.935 105 R CA 0.310 56.412 56.100 0.003 0.000 1.033 105 R CB 0.663 30.958 30.300 -0.009 0.000 0.964 105 R HN 0.270 8.488 8.270 -0.087 0.000 0.489 106 D N -2.807 117.576 120.400 -0.028 0.000 2.192 106 D HA 0.113 4.760 4.640 0.012 0.000 0.246 106 D C 0.094 176.411 176.300 0.027 0.000 1.042 106 D CA -0.669 53.313 54.000 -0.030 0.000 0.847 106 D CB 1.927 42.669 40.800 -0.097 0.000 1.186 106 D HN -0.564 7.704 8.370 -0.092 0.047 0.461 107 E N 5.384 125.640 120.200 0.093 0.000 2.347 107 E HA -0.218 4.418 4.350 0.478 0.000 0.196 107 E C 1.396 178.087 176.600 0.152 0.000 1.008 107 E CA 1.955 58.488 56.400 0.220 0.000 0.852 107 E CB -0.208 29.559 29.700 0.112 0.000 0.783 107 E HN 0.561 8.955 8.360 0.057 0.000 0.505 108 K N -0.760 119.629 120.400 -0.018 0.000 2.211 108 K HA -0.272 4.067 4.320 0.032 0.000 0.204 108 K C 2.051 178.544 176.600 -0.178 0.000 1.047 108 K CA 2.275 58.534 56.287 -0.047 0.000 0.935 108 K CB -0.516 32.004 32.500 0.033 0.000 0.728 108 K HN -0.110 8.406 8.250 -0.041 -0.290 0.452 109 F N 0.901 120.452 119.950 -0.666 0.000 2.134 109 F HA -0.348 3.806 4.527 -0.623 0.000 0.299 109 F C 1.266 176.795 175.800 -0.451 0.000 1.097 109 F CA 3.591 61.140 58.000 -0.751 0.000 1.264 109 F CB -0.042 38.346 39.000 -1.021 0.000 1.001 109 F HN -0.763 7.252 8.300 -0.424 0.031 0.479 110 F N -4.260 115.582 119.950 -0.180 0.000 2.456 110 F HA -0.249 4.076 4.527 -0.337 0.000 0.298 110 F C 1.341 177.028 175.800 -0.188 0.000 1.104 110 F CA 2.767 60.642 58.000 -0.209 0.000 1.435 110 F CB -0.420 38.530 39.000 -0.084 0.000 1.078 110 F HN -0.601 7.589 8.300 -0.006 0.107 0.546 111 E N -2.078 118.135 120.200 0.021 0.000 2.152 111 E HA -0.302 4.053 4.350 0.008 0.000 0.192 111 E C 0.821 177.392 176.600 -0.048 0.000 0.983 111 E CA 1.756 58.155 56.400 -0.000 0.000 0.818 111 E CB 0.542 30.259 29.700 0.028 0.000 0.758 111 E HN -0.737 7.531 8.360 0.043 0.118 0.467 112 A N -1.980 120.785 122.820 -0.092 0.000 1.903 112 A HA -0.009 4.293 4.320 -0.031 0.000 0.213 112 A C 0.822 178.298 177.584 -0.180 0.000 1.185 112 A CA 1.180 53.170 52.037 -0.079 0.000 0.628 112 A CB 0.558 19.581 19.000 0.039 0.000 0.830 112 A HN -0.511 7.443 8.150 -0.126 0.120 0.446 113 V N 0.231 119.916 119.914 -0.381 0.000 2.470 113 V HA -0.157 3.781 4.120 -0.303 0.000 0.276 113 V C -1.541 174.412 176.094 -0.235 0.000 1.040 113 V CA 0.693 62.746 62.300 -0.412 0.000 1.008 113 V CB 0.234 31.572 31.823 -0.808 0.000 0.990 113 V HN -0.220 7.557 8.190 -0.515 0.105 0.477 114 K N 6.560 126.865 120.400 -0.157 0.000 2.435 114 K HA 0.362 4.617 4.320 -0.108 0.000 0.251 114 K C -1.040 175.506 176.600 -0.090 0.000 0.954 114 K CA -2.844 53.379 56.287 -0.106 0.000 0.820 114 K CB 3.190 35.645 32.500 -0.075 0.000 1.292 114 K HN 0.056 8.218 8.250 -0.147 0.000 0.436 115 T N 2.669 117.177 114.554 -0.077 0.000 2.765 115 T HA -0.011 4.491 4.350 -0.069 -0.193 0.284 115 T C 1.025 175.697 174.700 -0.046 0.000 0.946 115 T CA 2.064 64.126 62.100 -0.063 0.000 1.185 115 T CB -0.627 68.206 68.868 -0.059 0.000 0.887 115 T HN 0.287 8.482 8.240 -0.075 0.000 0.532 116 G N 7.622 116.399 108.800 -0.039 0.000 3.211 116 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.202 116 G HA3 -0.261 3.682 3.960 -0.027 0.000 0.202 116 G C -1.205 173.682 174.900 -0.022 0.000 1.035 116 G CA 0.103 45.187 45.100 -0.027 0.000 0.846 116 G HN 0.584 8.850 8.290 -0.041 0.000 0.464 117 D N 1.208 121.592 120.400 -0.028 0.000 2.511 117 D HA 0.166 4.797 4.640 -0.014 0.000 0.276 117 D C -2.058 174.236 176.300 -0.010 0.000 1.220 117 D CA -0.107 53.881 54.000 -0.020 0.000 1.077 117 D CB 2.382 43.167 40.800 -0.026 0.000 1.126 117 D HN -0.663 7.684 8.370 -0.039 0.000 0.583 118 R N -0.444 120.057 120.500 0.000 0.000 2.387 118 R HA 0.446 4.936 4.340 0.015 -0.141 0.314 118 R C -1.745 174.574 176.300 0.032 0.000 0.958 118 R CA -0.887 55.222 56.100 0.015 0.000 0.846 118 R CB 1.830 32.139 30.300 0.015 0.000 1.147 118 R HN -0.000 8.269 8.270 -0.001 0.000 0.447 119 V N 7.205 127.149 119.914 0.051 0.000 2.444 119 V HA 0.406 4.746 4.120 0.098 -0.160 0.294 119 V C -1.402 174.746 176.094 0.090 0.000 1.022 119 V CA -1.546 60.810 62.300 0.093 0.000 0.850 119 V CB 1.817 33.725 31.823 0.141 0.000 0.992 119 V HN -0.112 8.104 8.190 0.044 0.000 0.426 120 V N 8.660 128.627 119.914 0.089 0.000 2.389 120 V HA 0.072 4.353 4.120 0.061 -0.124 0.264 120 V C -0.764 175.383 176.094 0.089 0.000 1.049 120 V CA -0.298 62.046 62.300 0.074 0.000 0.932 120 V CB 0.283 32.140 31.823 0.057 0.000 1.011 120 V HN 1.068 9.209 8.190 0.095 0.106 0.475 121 V N 9.303 129.263 119.914 0.076 0.000 2.334 121 V HA 0.081 4.359 4.120 0.075 -0.113 0.267 121 V C -1.707 174.423 176.094 0.059 0.000 1.040 121 V CA -0.510 61.832 62.300 0.069 0.000 0.866 121 V CB 0.217 32.077 31.823 0.061 0.000 1.019 121 V HN 0.836 9.066 8.190 0.066 0.000 0.468 122 N N 8.264 127.008 118.700 0.074 0.000 2.621 122 N HA 0.257 5.024 4.740 0.045 0.000 0.237 122 N C -1.444 174.105 175.510 0.066 0.000 0.997 122 N CA -1.110 51.979 53.050 0.065 0.000 0.918 122 N CB 1.539 40.067 38.487 0.067 0.000 1.122 122 N HN 0.582 9.021 8.380 0.097 0.000 0.510 123 A N 6.193 129.038 122.820 0.042 0.000 2.218 123 A HA 0.096 4.437 4.320 0.034 0.000 0.209 123 A C 1.407 179.009 177.584 0.031 0.000 1.168 123 A CA 1.112 53.168 52.037 0.032 0.000 0.804 123 A CB 0.096 19.109 19.000 0.021 0.000 0.834 123 A HN 1.031 9.202 8.150 0.035 0.000 0.482 124 D N 0.040 120.458 120.400 0.030 0.000 2.097 124 D HA -0.232 4.419 4.640 0.018 0.000 0.195 124 D C 1.375 177.694 176.300 0.032 0.000 0.989 124 D CA 2.810 56.824 54.000 0.023 0.000 0.827 124 D CB 0.044 40.853 40.800 0.014 0.000 0.966 124 D HN -0.313 8.133 8.370 0.030 -0.058 0.456 125 E N -3.709 116.521 120.200 0.050 0.000 2.216 125 E HA 0.108 4.490 4.350 0.054 0.000 0.192 125 E C 0.930 177.606 176.600 0.128 0.000 0.973 125 E CA 0.020 56.465 56.400 0.076 0.000 0.851 125 E CB 1.200 30.935 29.700 0.057 0.000 0.804 125 E HN -0.261 8.465 8.360 0.051 -0.336 0.477 126 G N -0.659 108.214 108.800 0.122 0.000 2.600 126 G HA2 -0.303 3.682 3.960 0.042 0.000 0.251 126 G HA3 -0.303 3.695 3.960 0.063 0.000 0.251 126 G C -1.775 173.193 174.900 0.113 0.000 1.142 126 G CA 0.165 45.317 45.100 0.087 0.000 0.994 126 G HN -0.146 8.042 8.290 0.103 0.163 0.511 127 Y N 0.452 120.739 120.300 -0.022 0.000 2.513 127 Y HA 0.694 5.405 4.550 -0.010 -0.166 0.340 127 Y C -2.130 173.760 175.900 -0.017 0.000 1.055 127 Y CA -0.658 57.433 58.100 -0.014 0.000 1.020 127 Y CB 4.869 43.326 38.460 -0.005 0.000 1.301 127 Y HN 0.313 8.579 8.280 0.155 0.107 0.453 128 V N -0.009 119.948 119.914 0.072 0.000 2.349 128 V HA 0.661 5.011 4.120 0.113 -0.162 0.284 128 V C -1.455 174.768 176.094 0.215 0.000 1.014 128 V CA -2.322 60.039 62.300 0.102 0.000 0.826 128 V CB 0.273 32.049 31.823 -0.079 0.000 1.009 128 V HN 1.035 9.070 8.190 -0.079 0.108 0.431 129 E N 7.200 127.519 120.200 0.199 0.000 2.046 129 E HA 0.164 4.612 4.350 0.163 0.000 0.279 129 E C -1.775 174.902 176.600 0.129 0.000 0.989 129 E CA -1.402 55.092 56.400 0.158 0.000 0.798 129 E CB 1.056 30.822 29.700 0.110 0.000 1.086 129 E HN 0.847 9.207 8.360 0.169 0.101 0.399 130 L N 8.277 129.573 121.223 0.122 0.000 2.325 130 L HA 0.135 4.662 4.340 0.097 -0.129 0.284 130 L C -1.478 175.415 176.870 0.039 0.000 1.089 130 L CA 0.178 55.071 54.840 0.088 0.000 0.836 130 L CB 0.392 42.503 42.059 0.086 0.000 1.184 130 L HN 0.121 8.420 8.230 0.114 0.000 0.444 131 I N 8.105 128.695 120.570 0.033 0.000 2.354 131 I HA 0.172 4.348 4.170 0.010 0.000 0.286 131 I C -0.409 175.713 176.117 0.008 0.000 1.007 131 I CA -1.906 59.404 61.300 0.016 0.000 1.167 131 I CB -0.219 37.791 38.000 0.017 0.000 1.320 131 I HN 0.792 9.026 8.210 0.040 0.000 0.458 132 E N 0.000 120.201 120.200 0.001 0.000 2.725 132 E HA 0.000 4.566 4.350 -0.004 -0.218 0.291 132 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 132 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 132 E HN 0.000 8.360 8.360 -0.000 0.000 0.440