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 1we7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTED SLMPEEEFLR RNKGPVSIKV QVPNMQDKTE WKLNGQGLVF DATA SEQUENCE TLPLTDQVSV IKVKIHEATG MPAGKQKLQY EGIFIKDSNS LAYYNMASGA DATA SEQUENCE VIHLALKERS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.843 116.545 115.700 0.003 0.000 2.355 2 S HA -0.122 4.349 4.470 0.002 0.000 0.222 2 S C 0.749 175.350 174.600 0.003 0.000 1.031 2 S CA 1.180 59.381 58.200 0.003 0.000 0.993 2 S CB 0.507 63.709 63.200 0.003 0.000 0.859 2 S HN 0.193 8.504 8.310 0.003 0.000 0.453 3 S N 1.626 117.328 115.700 0.003 0.000 3.614 3 S HA -0.219 4.253 4.470 0.004 0.000 0.360 3 S C -1.291 173.311 174.600 0.003 0.000 1.023 3 S CA 0.061 58.263 58.200 0.003 0.000 1.114 3 S CB -0.702 62.500 63.200 0.003 0.000 0.907 3 S HN 0.254 8.566 8.310 0.003 0.000 0.470 4 G N -0.047 108.755 108.800 0.003 0.000 3.163 4 G HA2 -0.111 3.851 3.960 0.003 0.000 0.266 4 G HA3 -0.111 3.850 3.960 0.002 0.000 0.266 4 G C -1.475 173.427 174.900 0.003 0.000 3.692 4 G CA -0.460 44.642 45.100 0.003 0.000 0.490 4 G HN -0.339 7.947 8.290 0.004 0.006 0.318 5 S N 3.865 119.567 115.700 0.004 0.000 2.568 5 S HA -0.028 4.445 4.470 0.005 0.000 0.282 5 S C 0.025 174.626 174.600 0.003 0.000 1.338 5 S CA 0.341 58.544 58.200 0.005 0.000 1.045 5 S CB 0.726 63.931 63.200 0.008 0.000 0.873 5 S HN -0.149 8.164 8.310 0.005 0.000 0.516 6 S N 3.354 119.055 115.700 0.002 0.000 2.594 6 S HA 0.063 4.533 4.470 -0.001 0.000 0.322 6 S C -0.453 174.148 174.600 0.000 0.000 1.085 6 S CA 0.136 58.337 58.200 0.001 0.000 1.116 6 S CB 0.367 63.568 63.200 0.001 0.000 0.979 6 S HN 0.240 8.552 8.310 0.004 0.000 0.465 7 G N 5.480 114.278 108.800 -0.003 0.000 3.277 7 G HA2 -0.311 3.642 3.960 -0.011 0.000 0.684 7 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.684 7 G C -0.096 174.803 174.900 -0.002 0.000 0.923 7 G CA -0.648 44.449 45.100 -0.005 0.000 0.779 7 G HN 0.157 8.444 8.290 -0.005 0.000 0.508 8 T N 3.171 117.720 114.554 -0.008 0.000 2.732 8 T HA -0.237 4.118 4.350 0.009 0.000 0.261 8 T C 1.024 175.729 174.700 0.009 0.000 1.040 8 T CA 1.862 63.962 62.100 -0.000 0.000 1.145 8 T CB 0.074 68.934 68.868 -0.014 0.000 0.866 8 T HN 0.228 8.457 8.240 -0.018 0.000 0.427 9 E N -0.095 120.107 120.200 0.004 0.000 2.330 9 E HA -0.021 4.351 4.350 0.037 0.000 0.210 9 E C -0.874 175.738 176.600 0.020 0.000 1.256 9 E CA 0.360 56.775 56.400 0.025 0.000 1.346 9 E CB -1.851 27.870 29.700 0.036 0.000 1.308 9 E HN 0.243 8.596 8.360 -0.012 0.000 0.441 10 D N -1.756 118.651 120.400 0.011 0.000 2.725 10 D HA -0.038 4.609 4.640 0.011 0.000 0.269 10 D C 0.482 176.783 176.300 0.002 0.000 1.018 10 D CA 0.996 55.001 54.000 0.008 0.000 0.956 10 D CB 0.906 41.709 40.800 0.006 0.000 1.141 10 D HN -0.577 7.671 8.370 0.010 0.128 0.478 11 S N 0.218 115.919 115.700 0.002 0.000 2.489 11 S HA 0.181 4.646 4.470 -0.007 0.000 0.237 11 S C 0.132 174.728 174.600 -0.007 0.000 1.220 11 S CA -0.114 58.084 58.200 -0.003 0.000 1.231 11 S CB 0.274 63.476 63.200 0.003 0.000 0.900 11 S HN -0.090 8.224 8.310 0.006 0.000 0.492 12 L N 0.976 122.185 121.223 -0.023 0.000 2.483 12 L HA -0.132 4.201 4.340 -0.012 0.000 0.275 12 L C -0.238 176.592 176.870 -0.067 0.000 1.220 12 L CA 0.711 55.523 54.840 -0.045 0.000 0.833 12 L CB 0.483 42.487 42.059 -0.092 0.000 1.102 12 L HN -0.381 7.763 8.230 -0.022 0.073 0.490 13 M N 2.335 121.904 119.600 -0.052 0.000 2.471 13 M HA 0.302 4.761 4.480 -0.034 0.000 0.309 13 M C -1.929 174.311 176.300 -0.099 0.000 1.186 13 M CA -2.413 52.868 55.300 -0.032 0.000 1.008 13 M CB 0.617 33.251 32.600 0.057 0.000 1.551 13 M HN 0.054 8.327 8.290 -0.029 0.000 0.477 14 P HA 0.092 4.410 4.420 -0.171 0.000 0.288 14 P C -0.466 176.825 177.300 -0.015 0.000 1.291 14 P CA -0.692 62.361 63.100 -0.079 0.000 0.766 14 P CB 0.770 32.455 31.700 -0.025 0.000 1.242 15 E N -1.425 118.781 120.200 0.009 0.000 2.122 15 E HA -0.290 4.123 4.350 0.105 0.000 0.190 15 E C 1.961 178.657 176.600 0.160 0.000 0.977 15 E CA 3.204 59.660 56.400 0.094 0.000 0.820 15 E CB 0.037 29.780 29.700 0.072 0.000 0.770 15 E HN 0.348 8.703 8.360 -0.007 0.000 0.462 16 E N -0.603 119.652 120.200 0.091 0.000 2.007 16 E HA -0.248 4.145 4.350 0.071 0.000 0.194 16 E C 2.248 178.890 176.600 0.070 0.000 0.999 16 E CA 3.174 59.616 56.400 0.071 0.000 0.811 16 E CB -0.641 29.083 29.700 0.040 0.000 0.762 16 E HN 0.327 8.724 8.360 0.061 0.000 0.450 17 E N -2.411 117.829 120.200 0.066 0.000 2.038 17 E HA -0.295 4.069 4.350 0.023 0.000 0.195 17 E C 2.126 178.766 176.600 0.068 0.000 1.000 17 E CA 2.393 58.823 56.400 0.051 0.000 0.803 17 E CB -0.731 28.996 29.700 0.046 0.000 0.750 17 E HN 0.317 8.712 8.360 0.059 0.000 0.448 18 F N 1.682 121.623 119.950 -0.015 0.000 2.039 18 F HA -0.440 4.083 4.527 -0.006 0.000 0.296 18 F C 1.356 177.156 175.800 0.001 0.000 1.119 18 F CA 3.025 61.021 58.000 -0.007 0.000 1.211 18 F CB -0.373 38.621 39.000 -0.009 0.000 0.956 18 F HN -0.856 7.588 8.300 0.239 0.000 0.496 19 L N -3.495 117.595 121.223 -0.222 0.000 2.089 19 L HA -0.472 3.510 4.340 -0.596 0.000 0.213 19 L C 2.208 178.916 176.870 -0.270 0.000 1.079 19 L CA 2.828 57.476 54.840 -0.320 0.000 0.758 19 L CB -0.717 41.316 42.059 -0.044 0.000 0.891 19 L HN -0.617 7.724 8.230 0.184 0.000 0.433 20 R N -3.908 116.498 120.500 -0.157 0.000 2.096 20 R HA -0.263 4.021 4.340 -0.093 0.000 0.235 20 R C 2.366 178.582 176.300 -0.140 0.000 1.127 20 R CA 2.311 58.345 56.100 -0.110 0.000 0.968 20 R CB -0.620 29.647 30.300 -0.055 0.000 0.861 20 R HN 0.151 8.219 8.270 -0.099 0.142 0.440 21 R N -2.702 117.683 120.500 -0.191 0.000 2.052 21 R HA -0.013 4.264 4.340 -0.105 0.000 0.224 21 R C 1.370 177.528 176.300 -0.237 0.000 1.149 21 R CA 1.063 57.064 56.100 -0.166 0.000 0.962 21 R CB 0.584 30.821 30.300 -0.104 0.000 0.856 21 R HN -0.041 7.959 8.270 -0.221 0.137 0.433 22 N N 0.866 119.285 118.700 -0.469 0.000 2.968 22 N HA 0.123 4.725 4.740 -0.230 0.000 0.271 22 N C -0.240 175.042 175.510 -0.381 0.000 1.174 22 N CA -0.030 52.756 53.050 -0.440 0.000 1.096 22 N CB -0.669 37.453 38.487 -0.609 0.000 1.403 22 N HN -0.116 7.835 8.380 -0.715 0.000 0.522 23 K N 2.744 123.013 120.400 -0.217 0.000 2.103 23 K HA -0.275 4.069 4.320 -0.160 -0.120 0.207 23 K C 0.680 177.219 176.600 -0.102 0.000 1.048 23 K CA 1.776 57.976 56.287 -0.145 0.000 0.930 23 K CB 0.436 32.881 32.500 -0.091 0.000 0.716 23 K HN -0.631 7.473 8.250 -0.177 0.040 0.444 24 G N -1.321 107.430 108.800 -0.082 0.000 2.698 24 G HA2 -0.250 3.695 3.960 -0.025 0.000 0.233 24 G HA3 -0.250 3.695 3.960 -0.025 0.000 0.233 24 G C -2.326 172.561 174.900 -0.021 0.000 1.352 24 G CA -0.772 44.306 45.100 -0.036 0.000 0.879 24 G HN -0.107 8.111 8.290 -0.093 0.016 0.567 25 P HA -0.016 4.414 4.420 0.016 0.000 0.272 25 P C -1.533 175.775 177.300 0.013 0.000 1.240 25 P CA -0.347 62.759 63.100 0.011 0.000 0.791 25 P CB 0.928 32.639 31.700 0.019 0.000 0.978 26 V N -3.756 116.174 119.914 0.027 0.000 2.850 26 V HA 0.309 4.439 4.120 0.016 0.000 0.315 26 V C -0.713 175.393 176.094 0.021 0.000 1.064 26 V CA -1.958 60.357 62.300 0.025 0.000 0.979 26 V CB 2.053 33.900 31.823 0.039 0.000 1.039 26 V HN -0.245 7.968 8.190 0.038 0.000 0.452 27 S N 2.443 118.148 115.700 0.008 0.000 2.520 27 S HA 0.303 4.780 4.470 0.011 0.000 0.324 27 S C -0.940 173.650 174.600 -0.016 0.000 1.069 27 S CA -0.806 57.393 58.200 -0.002 0.000 1.121 27 S CB 0.108 63.300 63.200 -0.013 0.000 0.971 27 S HN 0.202 8.584 8.310 0.006 -0.069 0.463 28 I N 1.103 121.666 120.570 -0.012 0.000 2.498 28 I HA 0.576 4.821 4.170 -0.048 -0.104 0.301 28 I C -1.654 174.432 176.117 -0.052 0.000 0.984 28 I CA -2.241 59.039 61.300 -0.033 0.000 1.204 28 I CB 2.691 40.674 38.000 -0.028 0.000 1.362 28 I HN -0.384 7.835 8.210 0.015 0.000 0.471 29 K N 4.631 124.986 120.400 -0.075 0.000 2.307 29 K HA 0.276 4.636 4.320 -0.124 -0.114 0.263 29 K C -1.397 175.142 176.600 -0.101 0.000 0.973 29 K CA -1.574 54.651 56.287 -0.102 0.000 0.846 29 K CB 2.835 35.272 32.500 -0.106 0.000 1.100 29 K HN 0.076 8.171 8.250 -0.075 0.110 0.438 30 V N 6.962 126.830 119.914 -0.077 0.000 2.334 30 V HA 0.360 4.697 4.120 -0.053 -0.249 0.267 30 V C -0.656 175.409 176.094 -0.050 0.000 1.040 30 V CA -1.385 60.891 62.300 -0.040 0.000 0.866 30 V CB 0.168 32.016 31.823 0.042 0.000 1.019 30 V HN 0.891 8.903 8.190 -0.098 0.119 0.468 31 Q N 8.739 128.494 119.800 -0.076 0.000 2.300 31 Q HA 0.007 4.322 4.340 -0.041 0.000 0.262 31 Q C -1.121 174.893 176.000 0.023 0.000 1.109 31 Q CA -1.057 54.724 55.803 -0.038 0.000 0.905 31 Q CB -0.421 28.289 28.738 -0.046 0.000 1.280 31 Q HN 0.119 8.313 8.270 -0.126 0.000 0.426 32 V N 9.056 128.986 119.914 0.027 0.000 2.406 32 V HA 0.318 4.478 4.120 0.067 0.000 0.272 32 V C -1.529 174.602 176.094 0.062 0.000 1.043 32 V CA -4.040 58.291 62.300 0.053 0.000 0.915 32 V CB 0.432 32.285 31.823 0.050 0.000 0.988 32 V HN 0.719 8.914 8.190 0.009 0.000 0.466 33 P HA 0.094 4.555 4.420 0.069 0.000 0.275 33 P C -1.560 175.785 177.300 0.074 0.000 1.270 33 P CA -0.970 62.178 63.100 0.079 0.000 0.791 33 P CB 0.881 32.638 31.700 0.096 0.000 1.089 34 N N -0.459 118.278 118.700 0.061 0.000 2.706 34 N HA 0.055 4.923 4.740 0.057 -0.094 0.240 34 N C -1.215 174.323 175.510 0.047 0.000 1.039 34 N CA -0.875 52.206 53.050 0.052 0.000 0.888 34 N CB 0.366 38.876 38.487 0.038 0.000 1.128 34 N HN 0.072 8.487 8.380 0.058 0.000 0.512 35 M N 5.222 124.855 119.600 0.054 0.000 2.044 35 M HA 0.142 4.636 4.480 0.023 0.000 0.333 35 M C -0.727 175.582 176.300 0.016 0.000 1.004 35 M CA -0.598 54.722 55.300 0.032 0.000 0.954 35 M CB 0.697 33.319 32.600 0.037 0.000 1.468 35 M HN -0.039 8.192 8.290 0.071 0.101 0.414 36 Q N 3.961 123.764 119.800 0.005 0.000 2.008 36 Q HA -0.185 4.159 4.340 0.006 0.000 0.196 36 Q C 0.040 176.028 176.000 -0.020 0.000 0.973 36 Q CA 2.630 58.432 55.803 -0.001 0.000 0.826 36 Q CB 0.733 29.471 28.738 0.000 0.000 0.894 36 Q HN 0.305 8.578 8.270 0.006 0.000 0.439 37 D N -2.867 117.516 120.400 -0.028 0.000 2.957 37 D HA 0.176 4.783 4.640 -0.055 0.000 0.352 37 D C -0.556 175.707 176.300 -0.062 0.000 1.352 37 D CA 0.096 54.069 54.000 -0.045 0.000 0.831 37 D CB -0.266 40.514 40.800 -0.033 0.000 1.147 37 D HN 0.125 8.482 8.370 -0.021 0.000 0.467 38 K N -0.977 119.376 120.400 -0.079 0.000 2.438 38 K HA 0.264 4.532 4.320 -0.086 0.000 0.206 38 K C -0.941 175.547 176.600 -0.187 0.000 1.081 38 K CA -0.192 56.038 56.287 -0.096 0.000 1.053 38 K CB 1.113 33.582 32.500 -0.052 0.000 0.908 38 K HN 0.097 8.302 8.250 -0.075 0.000 0.556 39 T N -2.231 112.170 114.554 -0.254 0.000 2.676 39 T HA 0.126 4.154 4.350 -0.538 0.000 0.308 39 T C -2.173 172.243 174.700 -0.472 0.000 1.740 39 T CA -0.559 61.230 62.100 -0.518 0.000 0.982 39 T CB 1.996 70.383 68.868 -0.802 0.000 1.724 39 T HN -0.745 7.385 8.240 -0.184 0.000 0.497 40 E N 0.309 120.065 120.200 -0.740 0.000 2.830 40 E HA 0.278 4.505 4.350 -0.205 0.000 0.225 40 E C -1.291 175.187 176.600 -0.202 0.000 1.109 40 E CA -0.622 55.550 56.400 -0.381 0.000 1.392 40 E CB -0.361 29.196 29.700 -0.238 0.000 1.349 40 E HN 0.147 7.767 8.360 -1.233 0.000 0.433 41 W N -0.597 120.723 121.300 0.033 0.000 3.205 41 W HA 0.217 4.904 4.660 0.045 0.000 0.336 41 W C -0.573 175.966 176.519 0.034 0.000 1.171 41 W CA -1.844 55.525 57.345 0.041 0.000 1.035 41 W CB 2.238 31.729 29.460 0.051 0.000 1.500 41 W HN -0.414 7.610 8.180 -0.144 0.070 0.602 42 K N 1.364 121.943 120.400 0.299 0.000 2.244 42 K HA 0.089 4.491 4.320 0.136 0.000 0.263 42 K C -1.284 175.411 176.600 0.158 0.000 1.103 42 K CA -0.347 56.041 56.287 0.169 0.000 0.966 42 K CB -1.500 31.070 32.500 0.117 0.000 1.429 42 K HN 0.232 8.760 8.250 0.328 -0.081 0.434 43 L N 3.511 124.820 121.223 0.144 0.000 2.427 43 L HA 0.206 4.615 4.340 0.115 0.000 0.264 43 L C -1.598 175.321 176.870 0.080 0.000 0.989 43 L CA -0.499 54.415 54.840 0.123 0.000 0.865 43 L CB 1.360 43.514 42.059 0.159 0.000 1.209 43 L HN -0.391 7.917 8.230 0.131 0.000 0.430 44 N N 4.200 122.937 118.700 0.063 0.000 2.733 44 N HA 0.078 4.844 4.740 0.043 0.000 0.271 44 N C -0.642 174.890 175.510 0.036 0.000 1.720 44 N CA -0.539 52.538 53.050 0.044 0.000 0.803 44 N CB 1.038 39.547 38.487 0.037 0.000 1.208 44 N HN 0.328 8.747 8.380 0.064 0.000 0.498 45 G N 0.327 109.150 108.800 0.039 0.000 2.186 45 G HA2 -0.361 3.780 3.960 0.036 0.000 0.229 45 G HA3 -0.361 3.615 3.960 0.027 0.000 0.229 45 G C -1.129 173.784 174.900 0.022 0.000 0.553 45 G CA 1.194 46.313 45.100 0.031 0.000 1.032 45 G HN -0.481 7.819 8.290 0.047 0.018 0.354 46 Q N 1.724 121.536 119.800 0.020 0.000 2.814 46 Q HA 0.195 4.534 4.340 -0.002 0.000 0.322 46 Q C -2.104 173.891 176.000 -0.009 0.000 0.888 46 Q CA -1.854 53.952 55.803 0.004 0.000 0.768 46 Q CB 2.712 31.454 28.738 0.007 0.000 1.443 46 Q HN 0.234 8.521 8.270 0.028 0.000 0.497 47 G N -1.951 106.829 108.800 -0.034 0.000 2.732 47 G HA2 0.627 4.772 3.960 -0.047 0.000 0.295 47 G HA3 0.627 4.545 3.960 -0.070 0.000 0.295 47 G C -1.695 173.138 174.900 -0.112 0.000 1.456 47 G CA -0.400 44.662 45.100 -0.062 0.000 1.050 47 G HN 0.155 8.423 8.290 -0.037 0.000 0.525 48 L N 5.602 126.746 121.223 -0.131 0.000 2.280 48 L HA 0.352 4.486 4.340 -0.344 0.000 0.287 48 L C -1.405 175.165 176.870 -0.501 0.000 1.023 48 L CA -0.723 53.944 54.840 -0.290 0.000 0.819 48 L CB 1.110 43.137 42.059 -0.054 0.000 1.212 48 L HN 0.381 8.563 8.230 -0.080 0.000 0.420 49 V N 4.071 123.539 119.914 -0.743 0.000 2.581 49 V HA 0.713 4.815 4.120 -0.381 -0.211 0.303 49 V C -0.501 175.024 176.094 -0.949 0.000 1.041 49 V CA -0.739 61.200 62.300 -0.602 0.000 0.907 49 V CB 2.468 34.108 31.823 -0.306 0.000 0.994 49 V HN 0.272 8.039 8.190 -0.705 0.000 0.442 50 F N 6.461 126.397 119.950 -0.022 0.000 2.617 50 F HA 0.269 4.787 4.527 -0.015 0.000 0.325 50 F C -0.694 175.097 175.800 -0.016 0.000 1.179 50 F CA -0.693 57.296 58.000 -0.018 0.000 0.965 50 F CB 3.263 42.253 39.000 -0.018 0.000 1.232 50 F HN -0.012 8.244 8.300 -0.074 0.000 0.461 51 T N 6.730 121.367 114.554 0.139 0.000 2.782 51 T HA 0.345 4.945 4.350 0.063 -0.212 0.298 51 T C -0.877 173.871 174.700 0.079 0.000 0.944 51 T CA 0.644 62.791 62.100 0.078 0.000 1.001 51 T CB -0.260 68.632 68.868 0.041 0.000 0.932 51 T HN 0.161 8.482 8.240 0.136 0.000 0.524 52 L N 6.475 127.740 121.223 0.070 0.000 2.409 52 L HA 0.585 4.951 4.340 0.044 0.000 0.262 52 L C -2.232 174.665 176.870 0.044 0.000 0.992 52 L CA -3.545 51.326 54.840 0.051 0.000 0.817 52 L CB 2.424 44.511 42.059 0.046 0.000 1.350 52 L HN -0.256 8.017 8.230 0.071 0.000 0.411 53 P HA 0.053 4.495 4.420 0.036 0.000 0.273 53 P C -1.075 176.262 177.300 0.063 0.000 1.250 53 P CA -0.981 62.143 63.100 0.040 0.000 0.793 53 P CB 0.667 32.383 31.700 0.027 0.000 1.011 54 L N 0.487 121.764 121.223 0.091 0.000 2.358 54 L HA 0.257 4.677 4.340 0.134 0.000 0.274 54 L C 0.075 177.019 176.870 0.124 0.000 1.136 54 L CA -0.393 54.539 54.840 0.152 0.000 0.970 54 L CB -2.771 39.480 42.059 0.320 0.000 1.314 54 L HN 0.460 8.733 8.230 0.072 0.000 0.427 55 T N 0.621 115.224 114.554 0.082 0.000 3.321 55 T HA 0.074 4.467 4.350 0.072 0.000 0.251 55 T C 0.246 174.976 174.700 0.050 0.000 0.999 55 T CA 0.114 62.251 62.100 0.062 0.000 1.186 55 T CB 1.029 69.921 68.868 0.040 0.000 1.163 55 T HN -0.280 8.002 8.240 0.070 0.000 0.399 56 D N 2.705 123.127 120.400 0.036 0.000 2.398 56 D HA 0.129 4.781 4.640 0.021 0.000 0.264 56 D C -0.847 175.471 176.300 0.030 0.000 1.263 56 D CA -0.191 53.823 54.000 0.024 0.000 1.037 56 D CB 1.405 42.210 40.800 0.009 0.000 1.101 56 D HN 0.089 8.479 8.370 0.034 0.000 0.551 57 Q N -2.837 116.975 119.800 0.019 0.000 2.199 57 Q HA 0.226 4.590 4.340 0.039 0.000 0.205 57 Q C 1.639 177.655 176.000 0.027 0.000 1.001 57 Q CA -0.303 55.515 55.803 0.026 0.000 1.019 57 Q CB 1.547 30.292 28.738 0.013 0.000 1.132 57 Q HN 0.073 8.349 8.270 0.010 0.000 0.530 58 V N -0.278 119.661 119.914 0.042 0.000 2.720 58 V HA -0.368 3.767 4.120 0.025 0.000 0.256 58 V C 1.757 177.855 176.094 0.007 0.000 1.082 58 V CA 2.721 65.040 62.300 0.032 0.000 1.101 58 V CB -0.908 30.947 31.823 0.055 0.000 0.693 58 V HN -0.017 8.208 8.190 0.059 0.000 0.479 59 S N 1.009 116.710 115.700 0.001 0.000 2.365 59 S HA -0.318 4.141 4.470 -0.018 0.000 0.225 59 S C 1.586 176.168 174.600 -0.030 0.000 1.039 59 S CA 3.540 61.731 58.200 -0.016 0.000 1.033 59 S CB -0.527 62.663 63.200 -0.016 0.000 0.887 59 S HN -0.135 8.132 8.310 0.008 0.048 0.447 60 V N -3.162 116.734 119.914 -0.029 0.000 2.660 60 V HA -0.390 3.695 4.120 -0.058 0.000 0.257 60 V C 1.562 177.608 176.094 -0.081 0.000 1.088 60 V CA 2.967 65.236 62.300 -0.052 0.000 1.106 60 V CB -0.505 31.294 31.823 -0.040 0.000 0.686 60 V HN -0.666 7.514 8.190 -0.017 0.000 0.481 61 I N -1.074 119.464 120.570 -0.053 0.000 2.480 61 I HA -0.338 3.782 4.170 -0.083 0.000 0.251 61 I C 1.518 177.602 176.117 -0.055 0.000 1.124 61 I CA 3.016 64.285 61.300 -0.051 0.000 1.444 61 I CB -0.312 37.684 38.000 -0.006 0.000 1.098 61 I HN 0.088 8.092 8.210 -0.030 0.188 0.428 62 K N 0.011 120.384 120.400 -0.044 0.000 2.031 62 K HA -0.299 3.999 4.320 -0.037 0.000 0.205 62 K C 2.074 178.648 176.600 -0.043 0.000 1.049 62 K CA 3.367 59.627 56.287 -0.045 0.000 0.939 62 K CB -0.130 32.340 32.500 -0.049 0.000 0.717 62 K HN -0.540 7.583 8.250 -0.037 0.105 0.438 63 V N 0.441 120.327 119.914 -0.048 0.000 2.324 63 V HA -0.433 3.709 4.120 0.037 0.000 0.250 63 V C 1.488 177.545 176.094 -0.061 0.000 1.060 63 V CA 3.792 66.079 62.300 -0.021 0.000 1.042 63 V CB -0.269 31.532 31.823 -0.038 0.000 0.650 63 V HN 0.249 8.407 8.190 -0.054 0.000 0.450 64 K N -0.943 119.358 120.400 -0.166 0.000 1.985 64 K HA -0.307 3.840 4.320 -0.289 0.000 0.210 64 K C 2.663 179.145 176.600 -0.197 0.000 1.047 64 K CA 3.090 59.189 56.287 -0.314 0.000 0.932 64 K CB -0.354 31.739 32.500 -0.678 0.000 0.716 64 K HN -0.894 7.248 8.250 -0.166 0.008 0.439 65 I N -0.935 119.576 120.570 -0.097 0.000 2.194 65 I HA -0.585 3.640 4.170 0.091 0.000 0.246 65 I C 1.702 177.821 176.117 0.003 0.000 1.093 65 I CA 4.279 65.588 61.300 0.015 0.000 1.355 65 I CB -0.309 37.708 38.000 0.028 0.000 1.046 65 I HN -0.573 7.571 8.210 -0.110 0.000 0.413 66 H N 0.396 119.399 119.070 -0.112 0.000 2.423 66 H HA -0.201 4.547 4.556 -0.157 -0.286 0.297 66 H C 1.633 176.912 175.328 -0.080 0.000 1.075 66 H CA 3.194 59.166 56.048 -0.125 0.000 1.342 66 H CB 0.526 30.204 29.762 -0.140 0.000 1.395 66 H HN -0.192 8.116 8.280 0.057 0.006 0.530 67 E N -2.091 117.971 120.200 -0.230 0.000 2.204 67 E HA -0.236 3.887 4.350 -0.379 0.000 0.195 67 E C 1.017 177.515 176.600 -0.170 0.000 0.990 67 E CA 1.990 58.238 56.400 -0.253 0.000 0.821 67 E CB 0.021 29.627 29.700 -0.157 0.000 0.750 67 E HN -0.331 7.845 8.360 -0.106 0.121 0.477 68 A N -2.110 120.656 122.820 -0.091 0.000 1.887 68 A HA 0.113 4.420 4.320 -0.021 0.000 0.210 68 A C 0.697 178.272 177.584 -0.016 0.000 1.221 68 A CA 1.188 53.215 52.037 -0.017 0.000 0.635 68 A CB 1.030 20.073 19.000 0.072 0.000 0.881 68 A HN -0.417 7.554 8.150 -0.079 0.132 0.456 69 T N -3.105 111.445 114.554 -0.006 0.000 2.934 69 T HA 0.145 4.525 4.350 0.050 0.000 0.283 69 T C 1.561 176.267 174.700 0.010 0.000 1.005 69 T CA -1.741 60.376 62.100 0.028 0.000 1.041 69 T CB 2.434 71.336 68.868 0.057 0.000 1.042 69 T HN -0.189 7.944 8.240 -0.006 0.103 0.505 70 G N -0.969 107.897 108.800 0.110 0.000 2.559 70 G HA2 -0.214 3.818 3.960 0.120 0.000 0.216 70 G HA3 -0.214 3.951 3.960 0.342 0.000 0.216 70 G C -0.581 174.309 174.900 -0.016 0.000 1.126 70 G CA 0.441 45.653 45.100 0.187 0.000 0.778 70 G HN 0.267 8.731 8.290 0.162 -0.077 0.543 71 M N 2.207 121.589 119.600 -0.363 0.000 2.303 71 M HA 0.040 2.679 4.480 -3.070 0.000 0.350 71 M C -2.177 173.764 176.300 -0.598 0.000 1.518 71 M CA -1.109 53.471 55.300 -1.199 0.000 1.070 71 M CB 0.802 32.955 32.600 -0.746 0.000 1.910 71 M HN -0.506 7.658 8.290 -0.092 0.071 0.458 72 P HA 0.061 3.929 4.420 -0.921 0.000 0.272 72 P C -0.678 176.334 177.300 -0.479 0.000 1.223 72 P CA -0.700 62.045 63.100 -0.591 0.000 0.784 72 P CB 0.861 32.340 31.700 -0.368 0.000 0.923 73 A N 1.549 124.076 122.820 -0.488 0.000 3.063 73 A HA -0.115 4.090 4.320 -0.192 0.000 0.263 73 A C -0.832 176.639 177.584 -0.187 0.000 1.736 73 A CA 0.067 51.952 52.037 -0.252 0.000 1.408 73 A CB -1.561 17.330 19.000 -0.183 0.000 1.108 73 A HN 0.482 8.161 8.150 -0.784 0.000 0.621 74 G N 0.913 109.609 108.800 -0.173 0.000 4.309 74 G HA2 -0.086 3.826 3.960 -0.080 0.000 0.201 74 G HA3 -0.086 3.812 3.960 -0.102 0.000 0.201 74 G C -0.099 174.753 174.900 -0.079 0.000 1.024 74 G CA 0.963 45.999 45.100 -0.107 0.000 1.007 74 G HN -0.180 7.925 8.290 -0.214 0.056 0.348 75 K N 0.342 120.688 120.400 -0.089 0.000 2.103 75 K HA -0.199 4.131 4.320 0.017 0.000 0.207 75 K C 0.056 176.643 176.600 -0.022 0.000 1.048 75 K CA 1.572 57.849 56.287 -0.016 0.000 0.930 75 K CB 0.127 32.672 32.500 0.075 0.000 0.716 75 K HN -0.072 8.101 8.250 -0.129 0.000 0.444 76 Q N -2.902 116.828 119.800 -0.116 0.000 2.311 76 Q HA -0.072 4.263 4.340 -0.008 0.000 0.272 76 Q C -1.135 174.865 176.000 -0.001 0.000 1.012 76 Q CA 0.366 56.129 55.803 -0.067 0.000 0.891 76 Q CB 0.478 29.131 28.738 -0.142 0.000 1.201 76 Q HN -0.795 7.336 8.270 -0.211 0.013 0.391 77 K N 4.505 124.940 120.400 0.058 0.000 2.293 77 K HA 0.254 4.622 4.320 0.080 0.000 0.267 77 K C -1.563 175.117 176.600 0.133 0.000 1.010 77 K CA -1.382 54.968 56.287 0.104 0.000 0.875 77 K CB 1.828 34.413 32.500 0.142 0.000 1.106 77 K HN 0.091 8.386 8.250 0.076 0.000 0.450 78 L N 6.589 127.881 121.223 0.114 0.000 2.278 78 L HA 0.140 4.654 4.340 0.094 -0.118 0.287 78 L C -1.345 175.593 176.870 0.112 0.000 1.072 78 L CA -0.637 54.262 54.840 0.097 0.000 0.819 78 L CB 0.191 42.283 42.059 0.055 0.000 1.176 78 L HN 0.632 8.921 8.230 0.098 0.000 0.435 79 Q N 4.229 124.088 119.800 0.099 0.000 2.347 79 Q HA 0.491 4.993 4.340 -0.082 -0.212 0.262 79 Q C -1.683 174.363 176.000 0.078 0.000 0.980 79 Q CA -1.739 54.059 55.803 -0.008 0.000 0.867 79 Q CB 3.040 31.714 28.738 -0.106 0.000 1.242 79 Q HN 0.439 8.782 8.270 0.122 0.000 0.453 80 Y N 9.480 129.695 120.300 -0.142 0.000 2.504 80 Y HA 0.256 4.790 4.550 -0.026 0.000 0.339 80 Y C -0.900 174.935 175.900 -0.108 0.000 0.974 80 Y CA -2.834 55.201 58.100 -0.109 0.000 1.232 80 Y CB 0.504 38.846 38.460 -0.197 0.000 1.108 80 Y HN 0.942 9.109 8.280 -0.028 0.096 0.509 81 E N 7.181 127.308 120.200 -0.121 0.000 2.586 81 E HA -0.484 3.797 4.350 -0.114 0.000 0.259 81 E C -0.758 175.645 176.600 -0.329 0.000 1.107 81 E CA 0.798 57.026 56.400 -0.286 0.000 0.754 81 E CB -1.263 28.101 29.700 -0.559 0.000 1.335 81 E HN 0.874 9.364 8.360 0.215 0.000 0.411 82 G N -5.519 103.087 108.800 -0.322 0.000 2.308 82 G HA2 -0.396 3.312 3.960 -0.420 0.000 0.221 82 G HA3 -0.396 3.372 3.960 -0.321 0.000 0.221 82 G C -0.029 174.540 174.900 -0.551 0.000 1.032 82 G CA -0.259 44.602 45.100 -0.398 0.000 0.623 82 G HN 0.145 8.263 8.290 -0.255 0.019 0.506 83 I N 1.954 122.266 120.570 -0.430 0.000 2.634 83 I HA -0.148 3.854 4.170 -0.281 0.000 0.284 83 I C -0.228 175.671 176.117 -0.363 0.000 1.124 83 I CA 0.758 61.853 61.300 -0.341 0.000 1.417 83 I CB 0.724 38.573 38.000 -0.251 0.000 1.396 83 I HN -0.413 7.380 8.210 -0.416 0.168 0.571 84 F N 6.180 126.119 119.950 -0.018 0.000 2.541 84 F HA 0.198 4.726 4.527 0.002 0.000 0.351 84 F C -0.164 175.640 175.800 0.007 0.000 1.209 84 F CA -1.543 56.458 58.000 0.001 0.000 1.277 84 F CB -1.674 37.335 39.000 0.015 0.000 1.632 84 F HN 0.214 8.547 8.300 0.055 0.000 0.619 85 I N -2.854 117.758 120.570 0.071 0.000 2.634 85 I HA 0.092 4.335 4.170 0.122 0.000 0.284 85 I C -0.994 175.192 176.117 0.116 0.000 1.124 85 I CA -0.081 61.240 61.300 0.035 0.000 1.417 85 I CB 0.604 38.504 38.000 -0.166 0.000 1.396 85 I HN -0.740 7.474 8.210 0.007 0.000 0.571 86 K N 3.690 124.176 120.400 0.144 0.000 2.395 86 K HA 0.345 4.708 4.320 0.072 0.000 0.245 86 K C 0.761 177.403 176.600 0.071 0.000 1.017 86 K CA -1.328 55.012 56.287 0.089 0.000 0.852 86 K CB 3.612 36.154 32.500 0.069 0.000 1.311 86 K HN -0.075 8.305 8.250 0.217 0.000 0.452 87 D N 1.358 121.777 120.400 0.032 0.000 2.218 87 D HA -0.319 4.417 4.640 0.022 -0.083 0.204 87 D C 1.392 177.697 176.300 0.008 0.000 0.976 87 D CA 3.221 57.230 54.000 0.015 0.000 0.853 87 D CB -0.324 40.473 40.800 -0.005 0.000 0.939 87 D HN 0.464 8.847 8.370 0.022 0.000 0.481 88 S N -1.552 114.149 115.700 0.002 0.000 2.402 88 S HA -0.266 4.187 4.470 -0.028 0.000 0.229 88 S C -0.132 174.437 174.600 -0.052 0.000 1.021 88 S CA 1.699 59.884 58.200 -0.025 0.000 0.974 88 S CB 0.214 63.395 63.200 -0.031 0.000 0.800 88 S HN -0.201 8.086 8.310 0.010 0.029 0.484 89 N N 1.022 119.709 118.700 -0.021 0.000 2.479 89 N HA 0.115 4.709 4.740 -0.243 0.000 0.285 89 N C -1.412 174.102 175.510 0.007 0.000 1.075 89 N CA 0.039 53.038 53.050 -0.085 0.000 0.967 89 N CB 1.552 40.050 38.487 0.017 0.000 1.137 89 N HN -0.609 7.661 8.380 0.035 0.131 0.472 90 S N 1.132 116.789 115.700 -0.073 0.000 2.586 90 S HA 0.113 4.609 4.470 0.042 0.000 0.274 90 S C 0.818 175.482 174.600 0.108 0.000 1.281 90 S CA -0.208 58.005 58.200 0.022 0.000 1.035 90 S CB 1.194 64.399 63.200 0.009 0.000 0.962 90 S HN 0.315 8.501 8.310 -0.206 0.000 0.512 91 L N 3.579 124.870 121.223 0.113 0.000 2.017 91 L HA -0.311 4.162 4.340 0.222 0.000 0.208 91 L C 1.912 178.765 176.870 -0.027 0.000 1.073 91 L CA 4.181 59.089 54.840 0.113 0.000 0.745 91 L CB -0.751 41.347 42.059 0.065 0.000 0.894 91 L HN 0.089 8.368 8.230 0.082 0.000 0.432 92 A N -3.174 119.602 122.820 -0.074 0.000 1.873 92 A HA -0.429 3.343 4.320 -0.914 0.000 0.218 92 A C 1.859 179.111 177.584 -0.554 0.000 1.193 92 A CA 2.808 54.610 52.037 -0.392 0.000 0.629 92 A CB -0.845 18.197 19.000 0.069 0.000 0.826 92 A HN 0.071 8.243 8.150 0.037 0.000 0.447 93 Y N 0.025 120.128 120.300 -0.328 0.000 2.029 93 Y HA -0.479 3.919 4.550 -0.253 0.000 0.269 93 Y C 1.789 177.477 175.900 -0.354 0.000 1.201 93 Y CA 3.648 61.550 58.100 -0.330 0.000 1.115 93 Y CB -0.290 37.947 38.460 -0.371 0.000 0.945 93 Y HN -0.685 7.599 8.280 0.007 0.000 0.497 94 Y N -5.391 114.965 120.300 0.092 0.000 2.207 94 Y HA -0.302 4.336 4.550 0.146 0.000 0.287 94 Y C -0.717 175.076 175.900 -0.180 0.000 1.156 94 Y CA 3.207 61.335 58.100 0.046 0.000 1.182 94 Y CB 0.073 38.613 38.460 0.133 0.000 0.979 94 Y HN -0.697 7.624 8.280 0.068 0.000 0.521 95 N N -5.653 112.808 118.700 -0.398 0.000 2.814 95 N HA -0.351 3.148 4.740 -2.137 -0.041 0.247 95 N C -0.604 174.900 175.510 -0.010 0.000 1.089 95 N CA 0.357 53.020 53.050 -0.644 0.000 0.682 95 N CB -2.554 35.815 38.487 -0.197 0.000 0.970 95 N HN -0.229 7.708 8.380 -0.525 0.128 0.554 96 M N -2.233 117.365 119.600 -0.004 0.000 2.150 96 M HA -0.217 4.366 4.480 0.171 0.000 0.278 96 M C 0.004 176.433 176.300 0.215 0.000 1.213 96 M CA 1.536 56.877 55.300 0.069 0.000 1.147 96 M CB 0.959 33.429 32.600 -0.217 0.000 1.371 96 M HN -0.814 7.379 8.290 -0.163 0.000 0.444 97 A N -1.420 121.484 122.820 0.140 0.000 2.371 97 A HA 0.531 5.154 4.320 0.163 -0.205 0.311 97 A C -0.252 177.376 177.584 0.072 0.000 1.068 97 A CA -1.684 50.433 52.037 0.134 0.000 0.744 97 A CB 2.493 21.573 19.000 0.135 0.000 1.239 97 A HN 0.054 8.255 8.150 0.085 0.000 0.435 98 S N 4.019 119.754 115.700 0.057 0.000 2.536 98 S HA -0.354 4.131 4.470 0.025 0.000 0.290 98 S C 0.924 175.537 174.600 0.022 0.000 1.302 98 S CA 0.832 59.049 58.200 0.029 0.000 1.037 98 S CB 0.340 63.550 63.200 0.018 0.000 0.804 98 S HN 0.252 8.599 8.310 0.062 0.000 0.506 99 G N -1.581 107.224 108.800 0.007 0.000 2.273 99 G HA2 -0.285 3.792 3.960 -0.010 0.000 0.280 99 G HA3 -0.285 3.679 3.960 0.007 0.000 0.280 99 G C -1.034 173.869 174.900 0.005 0.000 1.047 99 G CA 0.126 45.227 45.100 0.001 0.000 0.869 99 G HN 0.238 8.618 8.290 0.003 -0.088 0.502 100 A N -2.045 120.768 122.820 -0.012 0.000 2.310 100 A HA 0.037 4.384 4.320 0.045 0.000 0.260 100 A C -1.855 175.711 177.584 -0.030 0.000 1.112 100 A CA -0.099 51.927 52.037 -0.019 0.000 0.804 100 A CB 1.776 20.692 19.000 -0.140 0.000 1.081 100 A HN -0.722 7.403 8.150 -0.021 0.012 0.499 101 V N -0.369 119.540 119.914 -0.009 0.000 2.509 101 V HA 0.276 4.554 4.120 -0.114 -0.226 0.289 101 V C -1.948 174.078 176.094 -0.113 0.000 1.026 101 V CA -1.498 60.746 62.300 -0.093 0.000 0.872 101 V CB 1.899 33.642 31.823 -0.133 0.000 1.017 101 V HN 0.174 8.407 8.190 0.072 0.000 0.436 102 I N 9.660 130.159 120.570 -0.118 0.000 2.301 102 I HA 0.112 4.438 4.170 0.056 -0.123 0.292 102 I C -0.848 175.206 176.117 -0.105 0.000 1.046 102 I CA -2.013 59.259 61.300 -0.047 0.000 1.282 102 I CB -0.844 37.146 38.000 -0.017 0.000 1.409 102 I HN 0.754 8.800 8.210 -0.111 0.098 0.484 103 H N 7.705 126.795 119.070 0.034 0.000 2.646 103 H HA 0.199 4.773 4.556 0.029 0.000 0.325 103 H C -1.310 174.042 175.328 0.040 0.000 1.075 103 H CA -0.223 55.842 56.048 0.028 0.000 1.421 103 H CB 0.919 30.687 29.762 0.009 0.000 1.461 103 H HN 0.425 8.829 8.280 0.208 0.000 0.525 104 L N 5.126 126.434 121.223 0.141 0.000 2.312 104 L HA 0.226 4.630 4.340 0.108 0.000 0.281 104 L C -1.307 175.644 176.870 0.135 0.000 1.070 104 L CA -0.563 54.347 54.840 0.116 0.000 0.805 104 L CB 1.749 43.861 42.059 0.088 0.000 1.174 104 L HN -0.319 7.984 8.230 0.122 0.000 0.434 105 A N 5.382 128.283 122.820 0.135 0.000 2.606 105 A HA 0.304 4.705 4.320 0.134 0.000 0.293 105 A C -2.799 174.869 177.584 0.141 0.000 1.082 105 A CA -0.756 51.366 52.037 0.142 0.000 0.685 105 A CB 2.855 21.951 19.000 0.161 0.000 1.284 105 A HN 0.259 8.485 8.150 0.126 0.000 0.408 106 L N 0.279 121.586 121.223 0.140 0.000 2.319 106 L HA -0.007 4.442 4.340 0.182 0.000 0.280 106 L C -0.028 176.904 176.870 0.103 0.000 1.099 106 L CA -0.588 54.340 54.840 0.147 0.000 0.828 106 L CB 0.570 42.713 42.059 0.141 0.000 1.150 106 L HN 0.272 8.579 8.230 0.129 0.000 0.442 107 K N 6.557 127.011 120.400 0.091 0.000 2.414 107 K HA -0.154 4.175 4.320 0.015 0.000 0.272 107 K C -0.780 175.833 176.600 0.022 0.000 0.993 107 K CA 0.626 56.935 56.287 0.038 0.000 0.964 107 K CB 0.863 33.381 32.500 0.029 0.000 0.925 107 K HN 0.287 8.606 8.250 0.115 0.000 0.487 108 E N 3.903 124.090 120.200 -0.022 0.000 2.145 108 E HA 0.205 4.554 4.350 -0.001 0.000 0.262 108 E C -0.977 175.602 176.600 -0.034 0.000 0.883 108 E CA -0.625 55.761 56.400 -0.023 0.000 0.748 108 E CB 0.818 30.496 29.700 -0.038 0.000 1.140 108 E HN 0.213 8.538 8.360 -0.059 0.000 0.417 109 R N 3.730 124.221 120.500 -0.016 0.000 2.634 109 R HA 0.142 4.467 4.340 -0.026 0.000 0.263 109 R C 0.107 176.402 176.300 -0.008 0.000 1.060 109 R CA -0.454 55.636 56.100 -0.017 0.000 0.898 109 R CB 1.274 31.564 30.300 -0.017 0.000 1.253 109 R HN 0.220 8.488 8.270 -0.004 0.000 0.461 110 S N 1.127 116.821 115.700 -0.010 0.000 2.390 110 S HA -0.200 4.266 4.470 -0.007 0.000 0.234 110 S C -0.200 174.399 174.600 -0.002 0.000 1.063 110 S CA 1.924 60.120 58.200 -0.006 0.000 1.108 110 S CB 0.349 63.545 63.200 -0.007 0.000 0.975 110 S HN 0.241 8.543 8.310 -0.014 0.000 0.442 111 G N 1.026 109.826 108.800 0.000 0.000 3.306 111 G HA2 -0.152 3.815 3.960 0.010 0.000 0.672 111 G HA3 -0.152 3.812 3.960 0.006 0.000 0.672 111 G C -2.770 172.132 174.900 0.004 0.000 1.212 111 G CA -0.761 44.342 45.100 0.005 0.000 1.150 111 G HN -0.169 8.122 8.290 -0.002 -0.002 0.509 112 P HA 0.201 4.621 4.420 0.001 0.000 0.269 112 P C -0.765 176.538 177.300 0.006 0.000 1.263 112 P CA -0.558 62.544 63.100 0.004 0.000 0.813 112 P CB 0.541 32.244 31.700 0.005 0.000 0.868 113 S N 4.088 119.790 115.700 0.003 0.000 2.359 113 S HA -0.232 4.240 4.470 0.004 0.000 0.222 113 S C -0.008 174.595 174.600 0.005 0.000 1.038 113 S CA 1.756 59.958 58.200 0.003 0.000 1.051 113 S CB 0.336 63.536 63.200 0.001 0.000 0.944 113 S HN 0.292 8.603 8.310 0.001 0.000 0.433 114 S N 0.134 115.836 115.700 0.003 0.000 2.513 114 S HA 0.158 4.632 4.470 0.006 0.000 0.299 114 S C -0.499 174.103 174.600 0.004 0.000 1.087 114 S CA -0.475 57.728 58.200 0.004 0.000 1.012 114 S CB 1.356 64.557 63.200 0.003 0.000 1.044 114 S HN -0.400 7.911 8.310 0.002 0.000 0.485 115 G N 0.000 108.803 108.800 0.005 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 115 G CA 0.000 45.102 45.100 0.003 0.000 0.502 115 G HN 0.000 8.294 8.290 0.006 0.000 0.925