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 1rot_1_A DATA FIRST_RESID 21 DATA SEQUENCE GVDISPKQDE GVLKVIKREG TGTETPMIGD RVFVHYTGWL LDGTKFDSSL DATA SEQUENCE DRKDKFSFDL GKGEVIKAWD IAVATMKVGE LCRITCKPEY AYGSAGSPPK DATA SEQUENCE IPPNATLVFE VELFEFKG 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 21 G C 0.000 174.900 174.900 0.000 0.000 0.946 21 G CA 0.000 45.102 45.100 0.003 0.000 0.502 22 V N 1.276 121.189 119.914 -0.001 0.000 3.083 22 V HA 0.345 4.462 4.120 -0.006 0.000 0.306 22 V C -2.042 174.047 176.094 -0.008 0.000 1.077 22 V CA -1.177 61.120 62.300 -0.005 0.000 1.073 22 V CB 2.650 34.469 31.823 -0.006 0.000 1.081 22 V HN -0.205 7.985 8.190 0.001 0.000 0.474 23 D N 4.046 124.437 120.400 -0.016 0.000 2.859 23 D HA 0.452 5.210 4.640 -0.028 -0.135 0.223 23 D C -1.952 174.324 176.300 -0.039 0.000 1.218 23 D CA -0.080 53.904 54.000 -0.026 0.000 0.850 23 D CB 3.111 43.898 40.800 -0.022 0.000 1.656 23 D HN -0.000 8.361 8.370 -0.015 0.000 0.484 24 I N 4.858 125.388 120.570 -0.066 0.000 2.787 24 I HA 0.352 4.483 4.170 -0.065 0.000 0.275 24 I C -2.704 173.329 176.117 -0.141 0.000 1.371 24 I CA -0.715 60.532 61.300 -0.089 0.000 0.949 24 I CB 1.768 39.720 38.000 -0.079 0.000 1.407 24 I HN 0.498 8.666 8.210 -0.071 0.000 0.557 25 S N 5.051 120.690 115.700 -0.103 0.000 4.696 25 S HA 0.298 4.774 4.470 -0.132 -0.085 0.185 25 S C -1.554 173.009 174.600 -0.062 0.000 1.139 25 S CA 1.340 59.476 58.200 -0.108 0.000 1.227 25 S CB 0.324 63.450 63.200 -0.122 0.000 1.682 25 S HN 0.355 8.616 8.310 -0.080 0.000 0.551 26 P HA 0.137 4.542 4.420 -0.024 0.000 0.263 26 P C -1.044 176.242 177.300 -0.024 0.000 1.386 26 P CA 0.778 63.861 63.100 -0.027 0.000 0.797 26 P CB -0.261 31.427 31.700 -0.021 0.000 1.381 27 K N -2.114 118.269 120.400 -0.029 0.000 2.641 27 K HA -0.002 4.307 4.320 -0.018 0.000 0.222 27 K C 1.052 177.638 176.600 -0.023 0.000 1.474 27 K CA 0.439 56.712 56.287 -0.023 0.000 0.873 27 K CB -0.193 32.294 32.500 -0.022 0.000 1.817 27 K HN -0.145 7.919 8.250 -0.039 0.163 0.419 28 Q N 0.307 120.089 119.800 -0.030 0.000 2.402 28 Q HA -0.015 4.316 4.340 -0.016 0.000 0.206 28 Q C -0.700 175.282 176.000 -0.031 0.000 0.919 28 Q CA 0.254 56.042 55.803 -0.026 0.000 0.923 28 Q CB 0.045 28.769 28.738 -0.024 0.000 1.048 28 Q HN -0.358 7.891 8.270 -0.035 0.000 0.515 29 D N -2.481 117.888 120.400 -0.051 0.000 3.108 29 D HA -0.307 4.436 4.640 -0.071 -0.146 0.214 29 D C -1.454 174.783 176.300 -0.106 0.000 1.098 29 D CA 1.103 55.069 54.000 -0.057 0.000 0.901 29 D CB -2.225 38.563 40.800 -0.021 0.000 1.091 29 D HN -0.481 7.857 8.370 -0.054 0.000 0.435 30 E N -0.083 119.988 120.200 -0.216 0.000 2.311 30 E HA 0.067 4.172 4.350 -0.408 0.000 0.198 30 E C 0.342 176.241 176.600 -1.168 0.000 1.115 30 E CA -1.203 54.871 56.400 -0.543 0.000 1.140 30 E CB -1.061 28.445 29.700 -0.324 0.000 1.204 30 E HN -0.173 8.081 8.360 -0.177 0.000 0.446 31 G N -1.912 106.526 108.800 -0.604 0.000 2.296 31 G HA2 -0.354 3.509 3.960 -0.162 0.000 0.282 31 G HA3 -0.354 3.366 3.960 -0.401 0.000 0.282 31 G C -1.558 173.176 174.900 -0.276 0.000 1.014 31 G CA 1.151 46.012 45.100 -0.398 0.000 0.812 31 G HN -0.162 7.849 8.290 -0.343 0.073 0.508 32 V N -1.589 118.183 119.914 -0.238 0.000 3.098 32 V HA 0.640 4.910 4.120 -0.022 -0.163 0.294 32 V C -3.036 173.031 176.094 -0.046 0.000 1.351 32 V CA -1.521 60.729 62.300 -0.084 0.000 0.999 32 V CB 3.814 35.623 31.823 -0.024 0.000 1.104 32 V HN -0.703 7.325 8.190 -0.271 0.000 0.438 33 L N 6.875 128.100 121.223 0.003 0.000 2.342 33 L HA 0.515 4.967 4.340 -0.005 -0.115 0.276 33 L C -2.748 174.140 176.870 0.031 0.000 0.997 33 L CA -1.466 53.380 54.840 0.009 0.000 0.838 33 L CB 2.838 44.903 42.059 0.010 0.000 1.224 33 L HN 0.629 8.877 8.230 0.030 0.000 0.416 34 K N 7.371 127.785 120.400 0.024 0.000 2.281 34 K HA 0.436 4.926 4.320 0.052 -0.139 0.272 34 K C -1.081 175.533 176.600 0.023 0.000 1.048 34 K CA -2.014 54.293 56.287 0.032 0.000 0.898 34 K CB 0.525 33.041 32.500 0.026 0.000 1.128 34 K HN 0.769 9.026 8.250 0.011 0.000 0.460 35 V N 6.053 125.985 119.914 0.029 0.000 2.461 35 V HA -0.011 4.116 4.120 0.013 0.000 0.275 35 V C -0.625 175.479 176.094 0.017 0.000 1.047 35 V CA 0.048 62.359 62.300 0.020 0.000 0.955 35 V CB 1.042 32.877 31.823 0.019 0.000 0.988 35 V HN 0.746 8.856 8.190 0.044 0.107 0.471 36 I N 7.003 127.579 120.570 0.011 0.000 2.352 36 I HA -0.042 4.136 4.170 0.012 0.000 0.290 36 I C -0.407 175.717 176.117 0.012 0.000 1.036 36 I CA -0.716 60.591 61.300 0.011 0.000 1.336 36 I CB -0.893 37.112 38.000 0.009 0.000 1.407 36 I HN 0.292 8.507 8.210 0.009 0.000 0.497 37 K N 7.673 128.083 120.400 0.016 0.000 2.353 37 K HA 0.107 4.435 4.320 0.013 0.000 0.206 37 K C 0.591 177.203 176.600 0.019 0.000 1.191 37 K CA 0.139 56.436 56.287 0.017 0.000 0.897 37 K CB 2.558 35.070 32.500 0.021 0.000 1.283 37 K HN 0.057 8.316 8.250 0.016 0.000 0.477 38 R N 1.515 122.028 120.500 0.021 0.000 2.272 38 R HA 0.347 4.702 4.340 0.025 0.000 0.323 38 R C 0.068 176.382 176.300 0.023 0.000 1.002 38 R CA -1.223 54.892 56.100 0.025 0.000 0.900 38 R CB 0.148 30.466 30.300 0.030 0.000 1.151 38 R HN -0.393 7.888 8.270 0.020 0.000 0.507 39 E N 5.561 125.774 120.200 0.022 0.000 1.969 39 E HA -0.377 3.985 4.350 0.019 0.000 0.222 39 E C -0.263 176.356 176.600 0.030 0.000 0.996 39 E CA 2.209 58.623 56.400 0.023 0.000 0.886 39 E CB 0.103 29.816 29.700 0.021 0.000 0.810 39 E HN 0.491 8.863 8.360 0.020 0.000 0.545 40 G N -4.136 104.685 108.800 0.035 0.000 2.698 40 G HA2 0.255 4.249 3.960 0.057 0.000 0.293 40 G HA3 0.255 4.243 3.960 0.047 0.000 0.293 40 G C -1.752 173.173 174.900 0.042 0.000 1.437 40 G CA -0.050 45.078 45.100 0.046 0.000 0.852 40 G HN -0.793 7.699 8.290 0.032 -0.183 0.499 41 T N -0.225 114.356 114.554 0.045 0.000 3.211 41 T HA 0.143 4.511 4.350 0.030 0.000 0.261 41 T C 0.319 175.034 174.700 0.025 0.000 0.880 41 T CA 0.330 62.450 62.100 0.034 0.000 0.903 41 T CB 0.943 69.833 68.868 0.037 0.000 1.264 41 T HN -0.148 8.125 8.240 0.055 0.000 0.532 42 G N 2.252 111.065 108.800 0.021 0.000 2.908 42 G HA2 0.145 4.104 3.960 -0.002 0.000 0.188 42 G HA3 0.145 4.091 3.960 -0.023 0.000 0.188 42 G C -1.199 173.708 174.900 0.012 0.000 1.903 42 G CA 0.381 45.481 45.100 0.002 0.000 0.883 42 G HN -0.453 7.854 8.290 0.028 0.000 0.515 43 T N -1.003 113.559 114.554 0.014 0.000 3.176 43 T HA 0.117 4.488 4.350 0.036 0.000 0.337 43 T C -1.337 173.414 174.700 0.084 0.000 0.957 43 T CA -0.485 61.635 62.100 0.033 0.000 1.092 43 T CB 0.464 69.340 68.868 0.013 0.000 1.018 43 T HN -0.370 7.881 8.240 0.019 0.000 0.473 44 E N 1.134 121.397 120.200 0.105 0.000 9.220 44 E HA -0.303 4.105 4.350 0.097 0.000 0.468 44 E C -1.254 175.489 176.600 0.238 0.000 1.430 44 E CA 0.425 56.908 56.400 0.139 0.000 2.492 44 E CB 0.161 29.925 29.700 0.105 0.000 1.039 44 E HN 0.218 8.623 8.360 0.076 0.000 0.325 45 T N -1.860 112.758 114.554 0.106 0.000 2.928 45 T HA 0.530 5.025 4.350 -0.079 -0.192 0.284 45 T C -1.650 172.909 174.700 -0.234 0.000 1.008 45 T CA -2.610 59.452 62.100 -0.063 0.000 1.057 45 T CB 0.409 69.223 68.868 -0.091 0.000 1.018 45 T HN -0.053 8.229 8.240 0.069 0.000 0.493 46 P HA 0.159 4.410 4.420 -0.350 -0.041 0.277 46 P C -1.516 175.626 177.300 -0.262 0.000 1.271 46 P CA -0.437 62.299 63.100 -0.607 0.000 0.795 46 P CB 1.428 32.470 31.700 -1.097 0.000 1.101 47 M N -2.968 116.534 119.600 -0.162 0.000 2.762 47 M HA 0.428 4.856 4.480 -0.087 0.000 0.306 47 M C -0.619 175.628 176.300 -0.087 0.000 1.223 47 M CA -1.116 54.128 55.300 -0.093 0.000 0.896 47 M CB 2.642 35.216 32.600 -0.043 0.000 1.684 47 M HN -0.408 8.040 8.290 -0.148 -0.246 0.491 48 I N 1.064 121.602 120.570 -0.053 0.000 2.683 48 I HA -0.326 3.818 4.170 -0.043 0.000 0.286 48 I C 0.748 176.845 176.117 -0.033 0.000 1.175 48 I CA 1.377 62.655 61.300 -0.037 0.000 1.429 48 I CB -0.616 37.373 38.000 -0.019 0.000 1.371 48 I HN 0.219 8.403 8.210 -0.043 0.000 0.569 49 G N 7.765 116.547 108.800 -0.031 0.000 2.143 49 G HA2 -0.330 3.702 3.960 -0.016 0.000 0.249 49 G HA3 -0.330 3.619 3.960 -0.019 0.000 0.249 49 G C -0.976 173.894 174.900 -0.050 0.000 0.981 49 G CA -0.215 44.868 45.100 -0.028 0.000 0.665 49 G HN -0.012 8.266 8.290 -0.020 0.000 0.528 50 D N 0.479 120.826 120.400 -0.088 0.000 2.302 50 D HA 0.085 4.690 4.640 -0.058 0.000 0.248 50 D C -1.301 174.892 176.300 -0.178 0.000 1.094 50 D CA -1.000 52.937 54.000 -0.105 0.000 0.897 50 D CB 1.584 42.307 40.800 -0.127 0.000 1.200 50 D HN -0.564 7.694 8.370 -0.096 0.055 0.429 51 R N 3.619 124.021 120.500 -0.164 0.000 2.298 51 R HA 0.096 4.373 4.340 -0.311 -0.123 0.310 51 R C -1.209 174.792 176.300 -0.498 0.000 1.068 51 R CA -0.098 55.821 56.100 -0.300 0.000 0.957 51 R CB 0.516 30.701 30.300 -0.192 0.000 1.003 51 R HN 0.331 8.543 8.270 -0.097 0.000 0.454 52 V N 0.669 120.152 119.914 -0.718 0.000 2.789 52 V HA 0.643 4.648 4.120 -0.415 -0.134 0.311 52 V C -2.489 173.150 176.094 -0.758 0.000 1.073 52 V CA -2.936 58.978 62.300 -0.644 0.000 0.921 52 V CB 2.980 34.449 31.823 -0.590 0.000 1.009 52 V HN 0.585 8.369 8.190 -0.677 0.000 0.426 53 F N 4.397 124.388 119.950 0.068 0.000 2.366 53 F HA 0.376 4.968 4.527 0.109 0.000 0.366 53 F C -0.972 174.940 175.800 0.187 0.000 1.096 53 F CA -1.740 56.342 58.000 0.137 0.000 1.060 53 F CB 0.586 39.675 39.000 0.150 0.000 1.282 53 F HN 0.382 8.614 8.300 -0.112 0.000 0.450 54 V N -2.843 117.226 119.914 0.259 0.000 3.193 54 V HA 0.913 5.128 4.120 -0.093 -0.151 0.320 54 V C -1.331 174.935 176.094 0.286 0.000 1.112 54 V CA -2.981 59.399 62.300 0.133 0.000 1.026 54 V CB 2.685 34.578 31.823 0.117 0.000 1.128 54 V HN 0.712 9.095 8.190 0.322 0.000 0.452 55 H N 1.184 120.298 119.070 0.073 0.000 2.924 55 H HA 0.483 5.276 4.556 0.396 0.000 0.333 55 H C -2.159 173.293 175.328 0.206 0.000 0.979 55 H CA -1.472 54.720 56.048 0.240 0.000 1.326 55 H CB 3.371 33.322 29.762 0.315 0.000 1.600 55 H HN 0.802 8.944 8.280 -0.043 0.112 0.520 56 Y N 4.535 124.991 120.300 0.260 0.000 2.446 56 Y HA 0.983 5.723 4.550 0.059 -0.155 0.338 56 Y C -2.227 173.689 175.900 0.025 0.000 1.055 56 Y CA -3.273 54.902 58.100 0.126 0.000 1.101 56 Y CB 2.315 40.909 38.460 0.224 0.000 1.221 56 Y HN 0.144 8.738 8.280 0.524 0.000 0.460 57 T N 3.212 117.764 114.554 -0.003 0.000 2.887 57 T HA 0.375 4.507 4.350 -0.557 -0.116 0.288 57 T C -0.993 173.396 174.700 -0.518 0.000 1.021 57 T CA -0.958 60.890 62.100 -0.420 0.000 1.000 57 T CB 2.407 70.994 68.868 -0.467 0.000 1.034 57 T HN 0.524 8.879 8.240 0.192 0.000 0.467 58 G N 2.081 110.237 108.800 -1.074 0.000 2.746 58 G HA2 0.756 4.384 3.960 -0.820 0.000 0.297 58 G HA3 0.756 4.141 3.960 -0.958 0.000 0.297 58 G C -2.923 170.884 174.900 -1.822 0.000 1.426 58 G CA 0.093 44.453 45.100 -1.233 0.000 0.989 58 G HN 0.607 8.174 8.290 -1.205 0.000 0.520 59 W N -0.229 120.579 121.300 -0.819 0.000 2.936 59 W HA 0.710 5.235 4.660 -0.521 -0.177 0.338 59 W C -2.069 174.428 176.519 -0.038 0.000 1.121 59 W CA -1.591 55.492 57.345 -0.436 0.000 1.209 59 W CB 4.267 33.609 29.460 -0.197 0.000 1.420 59 W HN 1.057 8.877 8.180 -0.420 0.108 0.516 60 L N 0.804 122.238 121.223 0.351 0.000 2.468 60 L HA 0.229 4.764 4.340 0.325 0.000 0.254 60 L C 1.870 178.858 176.870 0.197 0.000 1.171 60 L CA -1.165 53.855 54.840 0.299 0.000 0.809 60 L CB 2.139 44.338 42.059 0.235 0.000 1.155 60 L HN 0.591 8.995 8.230 0.290 0.000 0.473 61 L N 1.635 122.943 121.223 0.142 0.000 2.191 61 L HA -0.288 4.105 4.340 0.088 0.000 0.212 61 L C 1.069 177.977 176.870 0.064 0.000 1.103 61 L CA 3.061 57.956 54.840 0.091 0.000 0.769 61 L CB -1.460 40.644 42.059 0.075 0.000 0.908 61 L HN 0.188 8.506 8.230 0.146 0.000 0.438 62 D N -0.959 119.483 120.400 0.071 0.000 2.378 62 D HA -0.062 4.599 4.640 0.034 0.000 0.227 62 D C 1.139 177.470 176.300 0.051 0.000 1.012 62 D CA -0.138 53.892 54.000 0.051 0.000 0.905 62 D CB -0.065 40.766 40.800 0.051 0.000 0.895 62 D HN -0.279 8.116 8.370 0.088 0.028 0.532 63 G N -0.197 108.644 108.800 0.068 0.000 2.248 63 G HA2 -0.362 3.618 3.960 0.034 0.000 0.263 63 G HA3 -0.362 3.604 3.960 0.011 0.000 0.263 63 G C -0.700 174.286 174.900 0.143 0.000 1.082 63 G CA 0.323 45.461 45.100 0.064 0.000 0.863 63 G HN -0.335 7.834 8.290 0.096 0.179 0.495 64 T N 2.765 117.432 114.554 0.188 0.000 2.791 64 T HA 0.081 4.509 4.350 0.130 0.000 0.288 64 T C -1.405 173.378 174.700 0.138 0.000 0.999 64 T CA -0.479 61.715 62.100 0.156 0.000 0.952 64 T CB 1.818 70.758 68.868 0.119 0.000 0.938 64 T HN -0.745 7.611 8.240 0.192 0.000 0.444 65 K N 9.642 130.072 120.400 0.050 0.000 2.167 65 K HA 0.051 4.094 4.320 -0.682 -0.132 0.275 65 K C 0.173 176.593 176.600 -0.300 0.000 1.103 65 K CA -0.388 55.706 56.287 -0.322 0.000 0.963 65 K CB -0.423 31.903 32.500 -0.290 0.000 1.243 65 K HN 0.490 8.796 8.250 0.093 0.000 0.407 66 F N 3.235 123.078 119.950 -0.179 0.000 2.234 66 F HA -0.167 4.298 4.527 -0.103 0.000 0.299 66 F C 0.111 175.821 175.800 -0.149 0.000 1.087 66 F CA 0.301 58.218 58.000 -0.138 0.000 1.340 66 F CB 0.192 39.120 39.000 -0.120 0.000 1.031 66 F HN -0.369 7.588 8.300 -0.571 0.000 0.500 67 D N -1.774 118.362 120.400 -0.440 0.000 2.661 67 D HA 0.192 4.721 4.640 -0.186 0.000 0.228 67 D C -2.071 173.903 176.300 -0.542 0.000 1.210 67 D CA 0.131 53.952 54.000 -0.299 0.000 0.826 67 D CB 3.315 44.103 40.800 -0.019 0.000 1.542 67 D HN -0.704 7.028 8.370 -0.996 0.040 0.447 68 S N 2.267 117.706 115.700 -0.435 0.000 2.387 68 S HA 0.292 4.580 4.470 -0.533 -0.137 0.211 68 S C -0.067 174.351 174.600 -0.303 0.000 1.055 68 S CA -0.554 57.392 58.200 -0.423 0.000 1.133 68 S CB 1.426 64.429 63.200 -0.329 0.000 1.235 68 S HN 0.209 8.324 8.310 -0.326 0.000 0.425 69 S N 6.046 121.531 115.700 -0.359 0.000 2.402 69 S HA -0.246 4.226 4.470 0.003 0.000 0.233 69 S C 1.119 175.737 174.600 0.030 0.000 1.030 69 S CA 2.942 61.112 58.200 -0.050 0.000 1.003 69 S CB -0.015 63.284 63.200 0.165 0.000 0.813 69 S HN 0.231 8.156 8.310 -0.642 0.000 0.477 70 L N -1.703 119.375 121.223 -0.243 0.000 2.043 70 L HA -0.259 3.859 4.340 -0.370 0.000 0.212 70 L C 1.860 178.687 176.870 -0.072 0.000 1.075 70 L CA 3.073 57.745 54.840 -0.280 0.000 0.752 70 L CB -0.938 40.927 42.059 -0.324 0.000 0.891 70 L HN -0.123 7.895 8.230 -0.316 0.023 0.432 71 D N -2.608 117.749 120.400 -0.072 0.000 2.162 71 D HA -0.113 4.515 4.640 -0.020 0.000 0.203 71 D C 1.588 177.886 176.300 -0.002 0.000 0.967 71 D CA 2.272 56.251 54.000 -0.035 0.000 0.840 71 D CB 0.180 40.947 40.800 -0.056 0.000 0.972 71 D HN -0.627 7.636 8.370 -0.116 0.038 0.482 72 R N -2.572 117.931 120.500 0.005 0.000 2.193 72 R HA -0.192 4.162 4.340 0.023 0.000 0.229 72 R C 1.137 177.475 176.300 0.063 0.000 1.110 72 R CA 1.211 57.333 56.100 0.035 0.000 0.988 72 R CB 0.479 30.806 30.300 0.045 0.000 0.871 72 R HN -0.522 7.736 8.270 -0.020 0.000 0.458 73 K N -4.538 115.914 120.400 0.088 0.000 2.822 73 K HA -0.309 4.069 4.320 0.096 0.000 0.435 73 K C -1.645 175.031 176.600 0.128 0.000 0.376 73 K CA 1.964 58.308 56.287 0.094 0.000 1.927 73 K CB -1.356 31.180 32.500 0.060 0.000 0.613 73 K HN -0.400 7.875 8.250 0.098 0.034 0.386 74 D N -1.429 119.050 120.400 0.132 0.000 2.432 74 D HA 0.219 4.902 4.640 0.073 0.000 0.258 74 D C -0.478 175.934 176.300 0.185 0.000 1.146 74 D CA -0.556 53.516 54.000 0.120 0.000 1.015 74 D CB 2.171 43.030 40.800 0.098 0.000 1.107 74 D HN 0.052 8.419 8.370 0.134 0.083 0.529 75 K N -1.986 118.449 120.400 0.060 0.000 2.419 75 K HA 0.260 4.540 4.320 -0.066 0.000 0.246 75 K C -0.513 176.273 176.600 0.310 0.000 1.037 75 K CA -0.553 55.725 56.287 -0.015 0.000 0.982 75 K CB 2.032 34.386 32.500 -0.243 0.000 1.283 75 K HN -0.046 8.232 8.250 0.046 0.000 0.500 76 F N -0.269 119.860 119.950 0.299 0.000 2.538 76 F HA 0.186 4.929 4.527 0.361 0.000 0.325 76 F C -2.440 173.570 175.800 0.350 0.000 1.066 76 F CA -0.725 57.517 58.000 0.404 0.000 0.946 76 F CB 3.744 43.144 39.000 0.666 0.000 1.199 76 F HN -0.196 8.338 8.300 0.390 0.000 0.473 77 S N 3.916 119.481 115.700 -0.225 0.000 2.548 77 S HA 0.476 5.144 4.470 0.139 -0.115 0.278 77 S C -1.807 172.814 174.600 0.035 0.000 1.150 77 S CA -0.572 57.640 58.200 0.022 0.000 0.907 77 S CB 2.266 65.543 63.200 0.130 0.000 1.108 77 S HN 0.016 7.670 8.310 -1.094 0.000 0.459 78 F N -0.410 119.487 119.950 -0.089 0.000 2.869 78 F HA 0.457 4.952 4.527 -0.053 0.000 0.325 78 F C -3.044 172.709 175.800 -0.077 0.000 1.184 78 F CA -1.023 56.958 58.000 -0.032 0.000 0.951 78 F CB 2.515 41.602 39.000 0.145 0.000 1.421 78 F HN 0.341 8.603 8.300 -0.063 0.000 0.501 79 D N 1.027 121.525 120.400 0.164 0.000 2.549 79 D HA 0.436 5.099 4.640 -0.266 -0.183 0.251 79 D C -0.670 175.682 176.300 0.087 0.000 1.153 79 D CA -1.083 52.885 54.000 -0.052 0.000 0.861 79 D CB 1.964 42.756 40.800 -0.014 0.000 1.207 79 D HN 0.003 8.626 8.370 0.422 0.000 0.543 80 L N 5.233 126.385 121.223 -0.118 0.000 2.780 80 L HA -0.447 4.101 4.340 0.346 0.000 0.275 80 L C 0.354 177.287 176.870 0.104 0.000 1.153 80 L CA 1.489 56.362 54.840 0.055 0.000 0.993 80 L CB -0.092 41.900 42.059 -0.112 0.000 1.319 80 L HN 0.751 8.715 8.230 -0.269 0.105 0.479 81 G N 3.830 112.729 108.800 0.164 0.000 2.295 81 G HA2 -0.444 3.612 3.960 0.044 0.000 0.287 81 G HA3 -0.444 3.540 3.960 0.041 0.000 0.287 81 G C -0.668 174.260 174.900 0.047 0.000 1.055 81 G CA 0.986 46.128 45.100 0.069 0.000 0.922 81 G HN 0.278 8.866 8.290 0.297 -0.120 0.503 82 K N -1.754 118.688 120.400 0.071 0.000 2.448 82 K HA 0.187 4.523 4.320 0.026 0.000 0.220 82 K C 1.494 178.118 176.600 0.040 0.000 1.259 82 K CA 0.577 56.891 56.287 0.046 0.000 0.810 82 K CB 1.307 33.833 32.500 0.042 0.000 1.540 82 K HN -0.291 7.997 8.250 0.129 0.040 0.434 83 G N -0.314 108.523 108.800 0.062 0.000 2.439 83 G HA2 -0.200 3.775 3.960 0.024 0.000 0.212 83 G HA3 -0.200 3.791 3.960 0.051 0.000 0.212 83 G C -0.711 174.195 174.900 0.011 0.000 1.199 83 G CA 0.280 45.404 45.100 0.039 0.000 0.807 83 G HN -0.026 8.325 8.290 0.102 0.000 0.537 84 E N -3.397 116.815 120.200 0.019 0.000 7.576 84 E HA -0.257 4.086 4.350 -0.012 0.000 0.451 84 E C -1.088 175.414 176.600 -0.163 0.000 0.533 84 E CA 0.090 56.456 56.400 -0.055 0.000 1.249 84 E CB -0.992 28.676 29.700 -0.053 0.000 0.953 84 E HN -0.539 7.867 8.360 0.078 0.000 0.262 85 V N 1.393 121.117 119.914 -0.318 0.000 6.582 85 V HA 0.460 4.273 4.120 -0.511 0.000 0.182 85 V C -0.264 175.492 176.094 -0.563 0.000 1.603 85 V CA -0.165 61.797 62.300 -0.562 0.000 0.882 85 V CB 0.430 31.709 31.823 -0.906 0.000 1.675 85 V HN 0.316 8.346 8.190 -0.266 0.000 0.349 86 I N -7.784 112.357 120.570 -0.714 0.000 2.797 86 I HA 0.419 4.308 4.170 -0.468 0.000 0.307 86 I C -0.456 175.451 176.117 -0.350 0.000 1.033 86 I CA -1.640 59.318 61.300 -0.571 0.000 1.071 86 I CB 2.265 39.826 38.000 -0.732 0.000 1.255 86 I HN -0.513 7.206 8.210 -0.818 0.000 0.445 87 K N 2.418 122.614 120.400 -0.340 0.000 2.147 87 K HA -0.119 4.059 4.320 -0.236 0.000 0.205 87 K C 2.390 178.942 176.600 -0.080 0.000 1.049 87 K CA 3.139 59.209 56.287 -0.361 0.000 0.936 87 K CB -0.424 31.592 32.500 -0.806 0.000 0.722 87 K HN 0.224 8.252 8.250 -0.371 0.000 0.446 88 A N -0.881 121.991 122.820 0.087 0.000 1.933 88 A HA -0.160 4.422 4.320 0.437 0.000 0.218 88 A C 1.541 179.273 177.584 0.247 0.000 1.175 88 A CA 3.060 55.263 52.037 0.277 0.000 0.628 88 A CB -0.516 18.626 19.000 0.236 0.000 0.814 88 A HN 0.116 8.228 8.150 -0.063 0.000 0.444 89 W N -3.008 118.174 121.300 -0.196 0.000 2.407 89 W HA -0.271 4.316 4.660 -0.121 0.000 0.305 89 W C 1.806 178.329 176.519 0.007 0.000 1.196 89 W CA 1.677 58.918 57.345 -0.174 0.000 1.311 89 W CB -0.519 28.693 29.460 -0.413 0.000 1.135 89 W HN -0.422 7.657 8.180 0.060 0.138 0.514 90 D N -0.826 119.705 120.400 0.219 0.000 2.149 90 D HA -0.313 4.501 4.640 0.289 0.000 0.198 90 D C 2.310 178.683 176.300 0.122 0.000 0.990 90 D CA 3.358 57.471 54.000 0.189 0.000 0.839 90 D CB -0.123 40.735 40.800 0.097 0.000 0.948 90 D HN -0.188 8.249 8.370 0.112 0.000 0.460 91 I N 0.096 120.749 120.570 0.139 0.000 2.133 91 I HA -0.425 3.801 4.170 0.095 0.000 0.238 91 I C 1.412 177.571 176.117 0.070 0.000 1.074 91 I CA 2.909 64.286 61.300 0.128 0.000 1.342 91 I CB -0.272 37.865 38.000 0.228 0.000 1.053 91 I HN -0.189 8.117 8.210 0.160 0.000 0.404 92 A N -0.291 122.573 122.820 0.075 0.000 1.902 92 A HA -0.128 4.199 4.320 0.012 0.000 0.217 92 A C 2.836 180.401 177.584 -0.031 0.000 1.181 92 A CA 2.857 54.905 52.037 0.019 0.000 0.623 92 A CB -0.469 18.543 19.000 0.020 0.000 0.818 92 A HN -0.430 7.793 8.150 0.121 0.000 0.443 93 V N -0.558 119.342 119.914 -0.023 0.000 2.295 93 V HA -0.374 3.663 4.120 -0.139 0.000 0.246 93 V C 2.395 178.390 176.094 -0.165 0.000 1.049 93 V CA 3.149 65.392 62.300 -0.096 0.000 1.024 93 V CB -0.825 30.972 31.823 -0.043 0.000 0.648 93 V HN 0.344 8.458 8.190 0.048 0.105 0.447 94 A N -1.163 121.594 122.820 -0.105 0.000 1.958 94 A HA -0.213 3.993 4.320 -0.190 0.000 0.221 94 A C 0.965 178.476 177.584 -0.122 0.000 1.178 94 A CA 2.740 54.702 52.037 -0.125 0.000 0.642 94 A CB -0.242 18.726 19.000 -0.054 0.000 0.816 94 A HN -0.514 7.618 8.150 -0.030 0.000 0.453 95 T N -6.926 107.580 114.554 -0.080 0.000 3.235 95 T HA -0.005 4.310 4.350 -0.059 0.000 0.251 95 T C -0.576 174.084 174.700 -0.066 0.000 1.060 95 T CA -0.036 62.028 62.100 -0.061 0.000 0.949 95 T CB -0.026 68.824 68.868 -0.029 0.000 1.020 95 T HN -0.577 7.618 8.240 -0.057 0.011 0.564 96 M N 2.499 122.035 119.600 -0.107 0.000 2.436 96 M HA 0.214 4.673 4.480 -0.034 0.000 0.331 96 M C -2.192 174.091 176.300 -0.029 0.000 1.135 96 M CA -0.018 55.239 55.300 -0.071 0.000 0.987 96 M CB 3.004 35.547 32.600 -0.095 0.000 1.687 96 M HN -0.376 7.641 8.290 -0.161 0.176 0.445 97 K N 3.584 124.022 120.400 0.063 0.000 2.098 97 K HA 0.406 5.068 4.320 0.252 -0.191 0.258 97 K C 0.111 176.863 176.600 0.254 0.000 0.973 97 K CA -1.423 54.967 56.287 0.171 0.000 0.898 97 K CB 2.121 34.683 32.500 0.102 0.000 1.057 97 K HN 0.388 8.663 8.250 0.041 0.000 0.447 98 V N 1.901 122.004 119.914 0.314 0.000 2.621 98 V HA -0.504 3.598 4.120 -0.030 0.000 0.300 98 V C 0.199 176.330 176.094 0.061 0.000 1.031 98 V CA 2.741 65.082 62.300 0.069 0.000 1.210 98 V CB -1.247 30.511 31.823 -0.108 0.000 0.864 98 V HN -0.288 8.137 8.190 0.392 0.000 0.477 99 G N 6.031 114.876 108.800 0.076 0.000 2.358 99 G HA2 -0.377 3.688 3.960 0.177 0.000 0.224 99 G HA3 -0.377 3.636 3.960 0.089 0.000 0.224 99 G C -0.474 174.473 174.900 0.079 0.000 1.073 99 G CA 0.206 45.368 45.100 0.103 0.000 0.635 99 G HN 0.282 8.632 8.290 0.101 0.000 0.509 100 E N 0.577 120.808 120.200 0.052 0.000 3.751 100 E HA 0.214 4.589 4.350 0.041 0.000 0.281 100 E C -2.322 174.273 176.600 -0.008 0.000 1.086 100 E CA -1.128 55.291 56.400 0.032 0.000 1.579 100 E CB 2.158 31.882 29.700 0.040 0.000 1.666 100 E HN -0.739 7.589 8.360 0.065 0.070 0.655 101 L N -3.242 117.981 121.223 0.000 0.000 2.469 101 L HA 0.515 4.833 4.340 -0.037 0.000 0.256 101 L C -2.314 174.558 176.870 0.004 0.000 1.006 101 L CA -0.861 53.973 54.840 -0.011 0.000 0.832 101 L CB 3.677 45.734 42.059 -0.003 0.000 1.421 101 L HN 0.506 8.628 8.230 0.014 0.117 0.410 102 C N 0.655 119.956 119.300 0.002 0.000 3.086 102 C HA 0.632 5.226 4.460 0.022 -0.121 0.311 102 C C -1.918 173.101 174.990 0.048 0.000 1.260 102 C CA -1.960 57.068 59.018 0.017 0.000 1.426 102 C CB 4.569 32.309 27.740 -0.000 0.000 1.826 102 C HN 0.184 8.412 8.230 -0.003 0.000 0.474 103 R N 0.482 121.023 120.500 0.068 0.000 2.343 103 R HA 0.531 5.102 4.340 0.167 -0.131 0.320 103 R C -0.944 175.431 176.300 0.125 0.000 0.956 103 R CA -1.653 54.519 56.100 0.121 0.000 0.836 103 R CB 1.159 31.526 30.300 0.112 0.000 1.151 103 R HN 0.453 8.753 8.270 0.051 0.000 0.450 104 I N 6.063 126.747 120.570 0.191 0.000 2.441 104 I HA 0.068 4.325 4.170 0.145 0.000 0.287 104 I C -0.755 175.512 176.117 0.250 0.000 1.049 104 I CA 0.290 61.719 61.300 0.216 0.000 1.381 104 I CB 0.934 39.098 38.000 0.272 0.000 1.409 104 I HN 0.962 9.218 8.210 0.241 0.099 0.523 105 T N 10.312 124.973 114.554 0.178 0.000 2.991 105 T HA 0.599 5.185 4.350 0.185 -0.125 0.347 105 T C -1.211 173.574 174.700 0.141 0.000 1.122 105 T CA -0.118 62.073 62.100 0.152 0.000 1.062 105 T CB 0.177 69.096 68.868 0.085 0.000 1.043 105 T HN 0.181 8.507 8.240 0.144 0.000 0.491 106 C N 4.689 124.104 119.300 0.191 0.000 2.561 106 C HA 0.934 5.593 4.460 0.101 -0.138 0.319 106 C C -1.910 173.163 174.990 0.138 0.000 1.198 106 C CA -3.710 55.406 59.018 0.163 0.000 1.665 106 C CB 3.988 31.866 27.740 0.231 0.000 2.258 106 C HN 0.732 9.103 8.230 0.235 0.000 0.493 107 K N 1.693 122.151 120.400 0.096 0.000 2.237 107 K HA 0.310 4.676 4.320 0.076 0.000 0.270 107 K C -0.968 175.695 176.600 0.105 0.000 1.015 107 K CA -2.285 54.051 56.287 0.083 0.000 0.949 107 K CB 0.849 33.375 32.500 0.043 0.000 0.976 107 K HN 0.442 8.621 8.250 0.069 0.112 0.472 108 P HA -0.245 4.204 4.420 0.048 0.000 0.222 108 P C 0.712 178.045 177.300 0.055 0.000 1.142 108 P CA 2.075 65.213 63.100 0.064 0.000 0.788 108 P CB -0.058 31.680 31.700 0.063 0.000 0.767 109 E N -0.931 119.328 120.200 0.097 0.000 2.085 109 E HA -0.335 4.051 4.350 0.060 0.000 0.194 109 E C 0.758 177.428 176.600 0.118 0.000 0.994 109 E CA 3.007 59.481 56.400 0.124 0.000 0.801 109 E CB -0.495 29.310 29.700 0.176 0.000 0.743 109 E HN 0.268 8.591 8.360 0.121 0.109 0.453 110 Y N -3.440 116.831 120.300 -0.048 0.000 2.471 110 Y HA -0.050 4.455 4.550 -0.076 0.000 0.286 110 Y C -1.298 174.513 175.900 -0.148 0.000 1.188 110 Y CA -0.682 57.374 58.100 -0.073 0.000 1.286 110 Y CB -0.465 37.975 38.460 -0.033 0.000 1.072 110 Y HN -0.576 7.928 8.280 0.374 0.000 0.517 111 A N -0.909 121.831 122.820 -0.133 0.000 2.770 111 A HA 0.238 4.270 4.320 -0.481 0.000 0.183 111 A C -0.685 176.661 177.584 -0.397 0.000 1.077 111 A CA 0.024 51.847 52.037 -0.356 0.000 1.468 111 A CB 0.317 19.151 19.000 -0.278 0.000 2.037 111 A HN -0.616 7.293 8.150 -0.038 0.218 0.730 112 Y N -1.115 119.150 120.300 -0.058 0.000 2.529 112 Y HA -0.057 4.434 4.550 -0.098 0.000 0.290 112 Y C 1.756 177.625 175.900 -0.053 0.000 1.177 112 Y CA 0.260 58.311 58.100 -0.081 0.000 1.305 112 Y CB -1.027 37.364 38.460 -0.116 0.000 1.047 112 Y HN 0.286 8.324 8.280 -0.404 0.000 0.522 113 G N 0.900 109.730 108.800 0.049 0.000 2.507 113 G HA2 -0.457 3.688 3.960 0.051 0.000 0.221 113 G HA3 -0.457 3.599 3.960 0.033 -0.077 0.221 113 G C 0.998 175.912 174.900 0.024 0.000 1.119 113 G CA 2.163 47.287 45.100 0.040 0.000 0.751 113 G HN -0.202 7.970 8.290 0.015 0.128 0.574 114 S N -0.105 115.600 115.700 0.008 0.000 2.356 114 S HA -0.250 4.220 4.470 0.001 0.000 0.223 114 S C 1.367 175.969 174.600 0.004 0.000 1.032 114 S CA 2.429 60.629 58.200 0.000 0.000 1.005 114 S CB -0.159 63.032 63.200 -0.016 0.000 0.867 114 S HN 0.135 8.405 8.310 -0.001 0.039 0.449 115 A N -1.668 121.159 122.820 0.012 0.000 2.340 115 A HA 0.277 4.597 4.320 -0.001 0.000 0.213 115 A C -0.677 176.908 177.584 0.003 0.000 1.299 115 A CA -0.203 51.837 52.037 0.005 0.000 0.994 115 A CB 1.276 20.274 19.000 -0.003 0.000 1.132 115 A HN -0.289 7.870 8.150 0.015 0.000 0.519 116 G N -0.629 108.187 108.800 0.027 0.000 2.721 116 G HA2 -0.319 3.648 3.960 0.011 0.000 0.686 116 G HA3 -0.319 3.702 3.960 -0.045 -0.087 0.686 116 G C -1.409 173.426 174.900 -0.107 0.000 1.236 116 G CA -0.486 44.602 45.100 -0.020 0.000 0.786 116 G HN -0.230 8.001 8.290 0.066 0.098 0.616 117 S N 1.878 117.379 115.700 -0.332 0.000 2.448 117 S HA 0.271 4.516 4.470 -0.375 0.000 0.279 117 S C -0.210 174.217 174.600 -0.289 0.000 1.195 117 S CA -3.606 54.291 58.200 -0.504 0.000 1.051 117 S CB 0.510 63.045 63.200 -1.108 0.000 0.948 117 S HN -0.313 7.798 8.310 -0.331 0.000 0.493 118 P HA -0.136 4.226 4.420 -0.097 0.000 0.222 118 P C -1.057 176.175 177.300 -0.113 0.000 1.157 118 P CA 2.198 65.227 63.100 -0.119 0.000 0.905 118 P CB -1.676 29.973 31.700 -0.085 0.000 0.792 119 P HA -0.003 4.377 4.420 -0.068 0.000 0.227 119 P C 0.197 177.440 177.300 -0.095 0.000 1.161 119 P CA 0.970 64.014 63.100 -0.093 0.000 0.788 119 P CB 0.472 32.124 31.700 -0.080 0.000 0.822 120 K N -4.884 115.434 120.400 -0.137 0.000 2.604 120 K HA 0.109 4.383 4.320 -0.077 0.000 0.201 120 K C -0.124 176.396 176.600 -0.132 0.000 1.733 120 K CA 0.075 56.295 56.287 -0.112 0.000 1.115 120 K CB 2.681 35.129 32.500 -0.088 0.000 1.532 120 K HN -0.481 7.660 8.250 -0.181 0.000 0.595 121 I N 3.359 123.803 120.570 -0.209 0.000 2.331 121 I HA 0.352 4.446 4.170 -0.126 0.000 0.292 121 I C -1.975 174.076 176.117 -0.110 0.000 0.998 121 I CA -2.392 58.796 61.300 -0.187 0.000 1.267 121 I CB 0.673 38.464 38.000 -0.348 0.000 1.386 121 I HN -0.542 7.514 8.210 -0.256 0.000 0.476 122 P HA 0.563 4.962 4.420 -0.035 0.000 0.286 122 P C -2.005 175.295 177.300 0.001 0.000 1.292 122 P CA -2.410 60.674 63.100 -0.026 0.000 0.842 122 P CB -0.429 31.261 31.700 -0.017 0.000 1.207 123 P HA -0.106 4.404 4.420 0.031 -0.071 0.234 123 P C -1.215 176.102 177.300 0.028 0.000 1.162 123 P CA 1.089 64.201 63.100 0.020 0.000 0.759 123 P CB -0.122 31.584 31.700 0.011 0.000 0.813 124 N N -1.895 116.822 118.700 0.028 0.000 2.711 124 N HA 0.085 4.849 4.740 0.039 0.000 0.263 124 N C -1.979 173.554 175.510 0.038 0.000 1.667 124 N CA -0.097 52.973 53.050 0.033 0.000 0.785 124 N CB 0.973 39.474 38.487 0.024 0.000 1.231 124 N HN -0.490 7.793 8.380 0.024 0.112 0.503 125 A N 1.982 124.835 122.820 0.054 0.000 2.411 125 A HA 0.316 4.668 4.320 0.053 0.000 0.285 125 A C -1.057 176.581 177.584 0.090 0.000 1.129 125 A CA -0.657 51.417 52.037 0.062 0.000 0.736 125 A CB 1.815 20.844 19.000 0.048 0.000 1.186 125 A HN -0.434 7.753 8.150 0.062 0.000 0.445 126 T N 4.098 118.704 114.554 0.087 0.000 2.855 126 T HA -0.174 4.240 4.350 0.107 0.000 0.322 126 T C -0.872 173.915 174.700 0.145 0.000 1.088 126 T CA 2.048 64.211 62.100 0.105 0.000 1.104 126 T CB 0.774 69.691 68.868 0.082 0.000 0.996 126 T HN 0.039 8.320 8.240 0.069 0.000 0.549 127 L N -0.045 121.284 121.223 0.178 0.000 2.283 127 L HA 0.643 5.242 4.340 0.222 -0.126 0.259 127 L C -1.464 175.544 176.870 0.229 0.000 1.027 127 L CA -1.367 53.604 54.840 0.219 0.000 0.828 127 L CB 4.207 46.436 42.059 0.283 0.000 1.380 127 L HN 0.272 8.603 8.230 0.169 0.000 0.425 128 V N -1.297 118.734 119.914 0.196 0.000 2.567 128 V HA 0.524 5.001 4.120 0.308 -0.173 0.298 128 V C -1.641 174.640 176.094 0.313 0.000 1.047 128 V CA -1.504 60.971 62.300 0.291 0.000 0.880 128 V CB 1.941 33.933 31.823 0.282 0.000 1.009 128 V HN 0.352 8.603 8.190 0.102 0.000 0.429 129 F N 5.875 126.074 119.950 0.415 0.000 2.518 129 F HA 0.660 5.544 4.527 0.310 -0.171 0.323 129 F C -1.364 174.633 175.800 0.328 0.000 1.129 129 F CA -2.173 56.057 58.000 0.384 0.000 0.920 129 F CB 3.770 43.053 39.000 0.472 0.000 1.160 129 F HN 0.845 9.404 8.300 0.611 0.107 0.440 130 E N 4.754 125.263 120.200 0.514 0.000 2.046 130 E HA 0.341 4.982 4.350 0.282 -0.122 0.279 130 E C -1.697 175.029 176.600 0.209 0.000 0.989 130 E CA -1.276 55.336 56.400 0.353 0.000 0.798 130 E CB 1.370 31.360 29.700 0.483 0.000 1.086 130 E HN 0.925 9.416 8.360 0.412 0.116 0.399 131 V N 7.819 127.790 119.914 0.094 0.000 2.448 131 V HA 0.418 4.729 4.120 0.050 -0.161 0.295 131 V C -1.748 174.305 176.094 -0.067 0.000 1.025 131 V CA -1.319 60.964 62.300 -0.027 0.000 0.859 131 V CB 1.914 33.567 31.823 -0.284 0.000 0.988 131 V HN 0.734 8.974 8.190 0.084 0.000 0.431 132 E N 6.766 126.913 120.200 -0.088 0.000 2.204 132 E HA 0.424 4.788 4.350 -0.151 -0.105 0.276 132 E C -2.039 174.337 176.600 -0.374 0.000 0.974 132 E CA -1.571 54.702 56.400 -0.212 0.000 0.815 132 E CB 3.414 32.987 29.700 -0.212 0.000 1.119 132 E HN 0.801 9.035 8.360 -0.025 0.112 0.393 133 L N 4.962 125.971 121.223 -0.356 0.000 2.376 133 L HA 0.416 4.702 4.340 -0.295 -0.123 0.275 133 L C -1.765 174.976 176.870 -0.215 0.000 0.987 133 L CA -0.750 53.937 54.840 -0.255 0.000 0.828 133 L CB 2.158 44.197 42.059 -0.033 0.000 1.249 133 L HN 0.200 8.270 8.230 -0.267 0.000 0.409 134 F N 5.800 125.833 119.950 0.137 0.000 2.274 134 F HA 0.060 4.624 4.527 0.062 0.000 0.288 134 F C 0.201 176.002 175.800 0.002 0.000 1.069 134 F CA 1.878 59.927 58.000 0.082 0.000 1.343 134 F CB 1.279 40.331 39.000 0.087 0.000 1.089 134 F HN 0.490 8.687 8.300 -0.172 0.000 0.517 135 E N -4.285 116.035 120.200 0.200 0.000 2.401 135 E HA 0.166 4.247 4.350 -0.448 0.000 0.280 135 E C -2.201 174.393 176.600 -0.010 0.000 1.039 135 E CA -0.380 55.980 56.400 -0.067 0.000 0.814 135 E CB 2.961 32.717 29.700 0.093 0.000 1.275 135 E HN -0.799 7.741 8.360 0.298 0.000 0.448 136 F N -1.736 118.272 119.950 0.096 0.000 1.918 136 F HA 0.758 5.308 4.527 -0.199 -0.142 0.223 136 F C -0.533 175.265 175.800 -0.003 0.000 1.269 136 F CA 0.080 58.044 58.000 -0.059 0.000 1.256 136 F CB 1.618 40.528 39.000 -0.150 0.000 1.985 136 F HN 0.254 8.143 8.300 -0.685 0.000 0.131 137 K N 2.080 122.591 120.400 0.184 0.000 2.324 137 K HA 0.010 4.380 4.320 0.082 0.000 0.222 137 K C 0.347 176.972 176.600 0.041 0.000 1.107 137 K CA 0.246 56.604 56.287 0.119 0.000 0.873 137 K CB 0.719 33.305 32.500 0.143 0.000 1.270 137 K HN -0.002 8.596 8.250 0.580 0.000 0.456 138 G N 0.000 108.827 108.800 0.045 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 138 G CA 0.000 45.105 45.100 0.009 0.000 0.502 138 G HN 0.000 8.372 8.290 0.136 0.000 0.925