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 1y7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMQVVLPN TALHLKALLD FEDKDGDKVV AGDEWLFEGP GTYIPRKEVE DATA SEQUENCE VVEIIQATII RQNQALRLRA RKECWDRDGK ERVTGEEWLV TTVGAYLPAV DATA SEQUENCE FEEVLDLVDA VIL 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 3.981 3.960 0.034 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 S N 0.085 115.813 115.700 0.046 0.000 2.535 2 S HA 0.018 4.495 4.470 0.011 0.000 0.214 2 S C -0.513 174.166 174.600 0.131 0.000 0.980 2 S CA 0.181 58.410 58.200 0.048 0.000 0.907 2 S CB 0.480 63.708 63.200 0.048 0.000 0.790 2 S HN 0.074 8.424 8.310 0.066 0.000 0.510 3 H N -1.282 117.768 119.070 -0.033 0.000 2.741 3 H HA -0.290 4.224 4.556 -0.071 0.000 0.323 3 H C -1.013 174.279 175.328 -0.061 0.000 1.163 3 H CA 0.631 56.648 56.048 -0.053 0.000 1.124 3 H CB 0.343 30.083 29.762 -0.036 0.000 1.035 3 H HN -0.490 7.883 8.280 0.240 0.051 0.790 4 M N -2.203 117.362 119.600 -0.058 0.000 2.235 4 M HA -0.229 4.425 4.480 -0.099 -0.233 0.336 4 M C 0.093 176.399 176.300 0.010 0.000 1.146 4 M CA 1.942 57.206 55.300 -0.061 0.000 1.018 4 M CB 0.756 33.306 32.600 -0.084 0.000 1.694 4 M HN -0.019 8.156 8.290 -0.191 0.000 0.451 5 Q N 2.508 122.316 119.800 0.014 0.000 3.018 5 Q HA 0.290 4.644 4.340 0.024 0.000 0.209 5 Q C -0.833 175.172 176.000 0.009 0.000 1.036 5 Q CA -1.157 54.657 55.803 0.018 0.000 0.886 5 Q CB 2.922 31.671 28.738 0.019 0.000 2.058 5 Q HN -0.051 8.227 8.270 0.013 0.000 0.452 6 V N -6.785 113.130 119.914 0.001 0.000 3.001 6 V HA 0.230 4.352 4.120 0.003 0.000 0.314 6 V C -1.197 174.887 176.094 -0.016 0.000 1.099 6 V CA -2.542 59.757 62.300 -0.002 0.000 0.989 6 V CB 2.032 33.856 31.823 0.002 0.000 1.040 6 V HN 0.029 8.219 8.190 -0.001 0.000 0.434 7 V N 1.353 121.259 119.914 -0.013 0.000 2.707 7 V HA -0.336 3.759 4.120 -0.042 0.000 0.291 7 V C -0.170 175.906 176.094 -0.029 0.000 1.002 7 V CA 1.519 63.805 62.300 -0.024 0.000 1.200 7 V CB -0.533 31.287 31.823 -0.005 0.000 0.854 7 V HN -0.078 8.111 8.190 -0.002 0.000 0.462 8 L N 7.881 129.072 121.223 -0.053 0.000 2.473 8 L HA 0.046 4.367 4.340 -0.032 0.000 0.265 8 L C -0.347 176.507 176.870 -0.026 0.000 1.243 8 L CA -0.786 54.028 54.840 -0.044 0.000 0.822 8 L CB -1.099 40.916 42.059 -0.073 0.000 1.101 8 L HN -0.043 8.138 8.230 -0.082 0.000 0.507 9 P HA 0.020 4.438 4.420 -0.002 0.000 0.226 9 P C -1.270 176.030 177.300 0.001 0.000 1.783 9 P CA -0.337 62.760 63.100 -0.004 0.000 0.980 9 P CB -1.816 29.884 31.700 0.000 0.000 1.967 10 N N -3.544 115.155 118.700 -0.002 0.000 2.758 10 N HA -0.475 4.273 4.740 0.013 0.000 0.248 10 N C -1.983 173.532 175.510 0.008 0.000 1.076 10 N CA 0.876 53.932 53.050 0.010 0.000 0.696 10 N CB 0.188 38.688 38.487 0.021 0.000 0.979 10 N HN 0.137 8.447 8.380 -0.008 0.065 0.550 11 T N -7.720 106.821 114.554 -0.021 0.000 2.927 11 T HA 0.330 4.673 4.350 -0.012 0.000 0.286 11 T C -2.463 172.183 174.700 -0.090 0.000 1.040 11 T CA -2.160 59.918 62.100 -0.037 0.000 1.010 11 T CB 2.644 71.489 68.868 -0.038 0.000 1.177 11 T HN -0.777 7.440 8.240 -0.037 0.000 0.546 12 A N -1.749 120.996 122.820 -0.125 0.000 2.566 12 A HA 1.132 5.431 4.320 -0.248 -0.127 0.292 12 A C -2.871 174.550 177.584 -0.271 0.000 1.112 12 A CA -1.712 50.202 52.037 -0.206 0.000 0.707 12 A CB 3.547 22.452 19.000 -0.159 0.000 1.302 12 A HN 0.423 8.509 8.150 -0.107 0.000 0.409 13 L N -4.930 116.080 121.223 -0.355 0.000 2.350 13 L HA 0.833 5.071 4.340 -0.209 -0.024 0.260 13 L C -1.947 174.594 176.870 -0.547 0.000 1.015 13 L CA -1.636 53.000 54.840 -0.341 0.000 0.821 13 L CB 3.873 45.771 42.059 -0.268 0.000 1.370 13 L HN 0.319 8.240 8.230 -0.357 0.094 0.416 14 H N 0.573 119.423 119.070 -0.366 0.000 2.604 14 H HA 0.524 4.941 4.556 -0.556 -0.195 0.306 14 H C -0.411 174.553 175.328 -0.607 0.000 1.075 14 H CA -0.206 55.556 56.048 -0.477 0.000 1.357 14 H CB 0.434 29.993 29.762 -0.338 0.000 1.426 14 H HN 0.549 8.755 8.280 0.117 0.143 0.470 15 L N 2.664 123.307 121.223 -0.967 0.000 2.330 15 L HA 0.514 4.641 4.340 -0.551 -0.118 0.271 15 L C -1.083 175.359 176.870 -0.713 0.000 1.013 15 L CA -1.977 52.254 54.840 -1.014 0.000 0.816 15 L CB 2.181 43.189 42.059 -1.752 0.000 1.287 15 L HN 1.133 8.449 8.230 -1.358 0.099 0.435 16 K N 1.486 121.774 120.400 -0.186 0.000 2.339 16 K HA 0.488 5.048 4.320 0.182 -0.131 0.264 16 K C -1.253 175.541 176.600 0.322 0.000 0.986 16 K CA -1.708 54.651 56.287 0.120 0.000 0.866 16 K CB 2.783 35.316 32.500 0.055 0.000 1.103 16 K HN 0.477 8.540 8.250 -0.130 0.109 0.441 17 A N 7.572 130.684 122.820 0.486 0.000 2.395 17 A HA 0.063 4.650 4.320 0.283 -0.097 0.286 17 A C -1.904 175.748 177.584 0.114 0.000 1.193 17 A CA -0.322 51.870 52.037 0.258 0.000 0.852 17 A CB 0.684 19.704 19.000 0.034 0.000 1.118 17 A HN 1.049 9.415 8.150 0.560 0.120 0.524 18 L N 6.322 127.597 121.223 0.087 0.000 2.272 18 L HA 0.531 4.908 4.340 0.061 0.000 0.284 18 L C -2.083 174.799 176.870 0.020 0.000 1.045 18 L CA -0.909 53.964 54.840 0.056 0.000 0.842 18 L CB -0.260 41.837 42.059 0.063 0.000 1.224 18 L HN 0.673 8.856 8.230 0.105 0.109 0.430 19 L N 3.689 124.915 121.223 0.005 0.000 2.612 19 L HA 0.108 4.457 4.340 0.015 0.000 0.256 19 L C -2.209 174.691 176.870 0.050 0.000 0.949 19 L CA 0.016 54.853 54.840 -0.004 0.000 0.867 19 L CB 4.802 46.795 42.059 -0.109 0.000 1.417 19 L HN -0.294 7.945 8.230 0.015 0.000 0.414 20 D N 4.289 124.747 120.400 0.097 0.000 2.393 20 D HA 0.179 4.888 4.640 0.116 0.000 0.232 20 D C -1.197 175.268 176.300 0.275 0.000 1.192 20 D CA 0.628 54.711 54.000 0.137 0.000 0.882 20 D CB -0.671 40.185 40.800 0.093 0.000 1.038 20 D HN 0.187 8.608 8.370 0.085 0.000 0.499 21 F N 5.873 125.816 119.950 -0.011 0.000 2.325 21 F HA 0.158 4.672 4.527 -0.022 0.000 0.369 21 F C -1.690 174.099 175.800 -0.018 0.000 1.095 21 F CA -1.845 56.143 58.000 -0.021 0.000 1.082 21 F CB 1.704 40.685 39.000 -0.032 0.000 1.289 21 F HN 0.674 9.033 8.300 0.278 0.107 0.462 22 E N 6.250 126.398 120.200 -0.086 0.000 2.081 22 E HA 0.042 4.369 4.350 -0.039 0.000 0.276 22 E C -1.613 174.877 176.600 -0.184 0.000 0.950 22 E CA -0.969 55.376 56.400 -0.091 0.000 0.776 22 E CB 1.641 31.308 29.700 -0.055 0.000 1.094 22 E HN 0.156 8.446 8.360 -0.116 0.000 0.402 23 D N 4.966 125.276 120.400 -0.149 0.000 2.498 23 D HA 0.190 4.713 4.640 -0.195 0.000 0.247 23 D C -0.059 176.186 176.300 -0.091 0.000 1.070 23 D CA -0.964 52.941 54.000 -0.160 0.000 0.842 23 D CB 2.902 43.599 40.800 -0.172 0.000 1.361 23 D HN 0.124 8.439 8.370 -0.093 0.000 0.484 24 K N 3.604 123.954 120.400 -0.083 0.000 2.459 24 K HA -0.156 4.136 4.320 -0.047 0.000 0.193 24 K C 0.053 176.625 176.600 -0.047 0.000 1.030 24 K CA 1.545 57.799 56.287 -0.055 0.000 1.026 24 K CB 0.142 32.611 32.500 -0.052 0.000 0.809 24 K HN 0.361 8.552 8.250 -0.098 0.000 0.504 25 D N -2.838 117.530 120.400 -0.053 0.000 2.218 25 D HA -0.180 4.438 4.640 -0.036 0.000 0.204 25 D C 0.587 176.869 176.300 -0.030 0.000 0.976 25 D CA 0.876 54.852 54.000 -0.040 0.000 0.853 25 D CB 0.155 40.928 40.800 -0.046 0.000 0.939 25 D HN -0.249 8.021 8.370 -0.070 0.058 0.481 26 G N -2.773 106.010 108.800 -0.030 0.000 2.273 26 G HA2 -0.251 3.698 3.960 -0.018 0.000 0.162 26 G HA3 -0.251 3.699 3.960 -0.016 0.000 0.162 26 G C -1.474 173.418 174.900 -0.014 0.000 1.006 26 G CA -0.498 44.591 45.100 -0.019 0.000 0.704 26 G HN -0.644 7.595 8.290 -0.038 0.028 0.487 27 D N 1.338 121.728 120.400 -0.016 0.000 2.696 27 D HA 0.295 4.937 4.640 0.003 0.000 0.251 27 D C -1.978 174.326 176.300 0.008 0.000 1.188 27 D CA -0.458 53.542 54.000 -0.001 0.000 0.876 27 D CB 1.597 42.399 40.800 0.002 0.000 1.334 27 D HN -0.186 8.167 8.370 -0.028 0.000 0.540 28 K N 1.051 121.468 120.400 0.028 0.000 2.542 28 K HA 0.145 4.550 4.320 0.083 -0.035 0.259 28 K C -2.447 174.207 176.600 0.090 0.000 0.932 28 K CA -1.346 54.975 56.287 0.057 0.000 0.820 28 K CB 2.844 35.351 32.500 0.012 0.000 1.345 28 K HN -0.034 8.231 8.250 0.025 0.000 0.432 29 V N -2.540 117.467 119.914 0.155 0.000 2.881 29 V HA 0.373 4.541 4.120 0.079 0.000 0.316 29 V C -1.630 174.530 176.094 0.110 0.000 1.070 29 V CA -2.067 60.300 62.300 0.112 0.000 0.976 29 V CB 3.629 35.507 31.823 0.091 0.000 1.038 29 V HN 0.315 8.659 8.190 0.257 0.000 0.446 30 V N -0.722 119.239 119.914 0.079 0.000 2.383 30 V HA 0.235 4.403 4.120 0.080 0.000 0.264 30 V C -0.905 175.228 176.094 0.064 0.000 1.001 30 V CA -2.619 59.723 62.300 0.070 0.000 0.828 30 V CB -1.042 30.814 31.823 0.056 0.000 1.069 30 V HN -0.065 8.168 8.190 0.072 0.000 0.451 31 A N 4.791 127.648 122.820 0.061 0.000 1.978 31 A HA -0.337 4.102 4.320 0.053 -0.088 0.260 31 A C -0.991 176.637 177.584 0.072 0.000 1.340 31 A CA 1.365 53.437 52.037 0.058 0.000 0.740 31 A CB -1.696 17.335 19.000 0.052 0.000 1.189 31 A HN 0.748 8.829 8.150 0.061 0.106 0.299 32 G N -0.555 108.299 108.800 0.089 0.000 5.181 32 G HA2 0.017 4.047 3.960 0.116 0.000 0.208 32 G HA3 0.017 4.045 3.960 0.113 0.000 0.208 32 G C -1.464 173.540 174.900 0.175 0.000 0.786 32 G CA -0.295 44.877 45.100 0.120 0.000 0.803 32 G HN -0.388 7.952 8.290 0.083 0.000 0.404 33 D N 0.923 121.424 120.400 0.167 0.000 2.193 33 D HA 0.241 5.061 4.640 0.300 0.000 0.249 33 D C -1.681 174.806 176.300 0.311 0.000 1.034 33 D CA -0.088 54.050 54.000 0.230 0.000 0.902 33 D CB 2.301 43.162 40.800 0.100 0.000 1.182 33 D HN -0.310 8.137 8.370 0.128 0.000 0.436 34 E N 1.614 122.044 120.200 0.382 0.000 2.372 34 E HA 0.799 5.607 4.350 0.424 -0.204 0.279 34 E C -2.253 174.634 176.600 0.478 0.000 0.946 34 E CA -1.204 55.396 56.400 0.333 0.000 0.769 34 E CB 3.919 33.623 29.700 0.007 0.000 1.230 34 E HN 0.055 8.681 8.360 0.442 0.000 0.442 35 W N 0.907 122.211 121.300 0.007 0.000 2.937 35 W HA 0.354 5.202 4.660 0.313 0.000 0.360 35 W C -2.944 173.535 176.519 -0.066 0.000 1.215 35 W CA -1.083 56.344 57.345 0.137 0.000 1.183 35 W CB 1.872 31.382 29.460 0.083 0.000 1.458 35 W HN 1.108 9.234 8.180 -0.090 0.000 0.574 36 L N -0.301 120.798 121.223 -0.207 0.000 2.399 36 L HA 0.311 4.286 4.340 -0.815 -0.124 0.265 36 L C -1.360 175.296 176.870 -0.356 0.000 1.089 36 L CA -0.930 53.586 54.840 -0.540 0.000 0.802 36 L CB 2.479 44.256 42.059 -0.470 0.000 1.180 36 L HN 0.260 8.589 8.230 0.166 0.000 0.454 37 F N 4.611 124.237 119.950 -0.541 0.000 2.553 37 F HA 0.245 4.697 4.527 -0.126 0.000 0.335 37 F C -2.168 173.531 175.800 -0.169 0.000 1.148 37 F CA -2.815 55.013 58.000 -0.286 0.000 0.963 37 F CB 2.756 41.511 39.000 -0.407 0.000 1.217 37 F HN 0.509 8.475 8.300 -0.400 0.094 0.441 38 E N 8.383 128.803 120.200 0.368 0.000 2.289 38 E HA -0.081 4.392 4.350 0.013 -0.115 0.278 38 E C 0.394 176.985 176.600 -0.015 0.000 1.032 38 E CA -0.200 56.291 56.400 0.151 0.000 0.854 38 E CB 0.490 30.409 29.700 0.366 0.000 1.046 38 E HN 0.311 8.993 8.360 0.536 0.000 0.409 39 G N 6.654 115.355 108.800 -0.165 0.000 2.272 39 G HA2 -0.249 3.618 3.960 -0.155 0.000 0.280 39 G HA3 -0.249 3.669 3.960 -0.070 0.000 0.280 39 G C -1.595 172.998 174.900 -0.511 0.000 1.067 39 G CA -0.023 44.957 45.100 -0.199 0.000 0.902 39 G HN 0.838 8.932 8.290 -0.141 0.112 0.500 40 P HA 0.028 3.126 4.420 -2.204 0.000 0.258 40 P C 0.607 177.678 177.300 -0.382 0.000 1.403 40 P CA -0.316 62.005 63.100 -1.298 0.000 0.826 40 P CB -0.434 30.509 31.700 -1.261 0.000 1.414 41 G N 0.767 109.430 108.800 -0.229 0.000 2.505 41 G HA2 -0.376 3.554 3.960 -0.062 0.000 0.220 41 G HA3 -0.376 3.657 3.960 -0.059 -0.108 0.220 41 G C -0.354 174.540 174.900 -0.010 0.000 1.145 41 G CA 2.239 47.292 45.100 -0.077 0.000 0.761 41 G HN 0.484 8.496 8.290 -0.256 0.125 0.571 42 T N -1.644 112.921 114.554 0.018 0.000 3.312 42 T HA -0.100 4.274 4.350 0.040 0.000 0.251 42 T C -0.911 173.883 174.700 0.157 0.000 1.012 42 T CA -1.015 61.128 62.100 0.073 0.000 0.925 42 T CB -0.695 68.227 68.868 0.089 0.000 1.049 42 T HN -0.490 7.743 8.240 -0.008 0.002 0.583 43 Y N 3.493 123.814 120.300 0.035 0.000 2.316 43 Y HA 0.062 4.780 4.550 0.280 0.000 0.331 43 Y C -2.337 173.607 175.900 0.074 0.000 1.083 43 Y CA 0.052 58.243 58.100 0.151 0.000 1.206 43 Y CB 1.190 39.725 38.460 0.126 0.000 1.195 43 Y HN -0.126 8.063 8.280 0.166 0.191 0.497 44 I N 7.454 127.629 120.570 -0.659 0.000 2.646 44 I HA 0.328 4.146 4.170 -0.587 0.000 0.299 44 I C -2.040 173.611 176.117 -0.776 0.000 1.036 44 I CA -3.754 57.161 61.300 -0.641 0.000 1.074 44 I CB 3.148 40.971 38.000 -0.295 0.000 1.258 44 I HN 0.108 8.120 8.210 -0.330 0.000 0.430 45 P HA 0.013 4.294 4.420 -0.231 0.000 0.273 45 P C -1.247 175.975 177.300 -0.131 0.000 1.319 45 P CA -0.385 62.556 63.100 -0.265 0.000 0.885 45 P CB -0.401 31.221 31.700 -0.130 0.000 1.015 46 R N 3.243 123.711 120.500 -0.052 0.000 2.589 46 R HA 0.211 4.528 4.340 -0.038 0.000 0.293 46 R C 0.989 177.304 176.300 0.025 0.000 0.963 46 R CA -1.529 54.562 56.100 -0.015 0.000 0.905 46 R CB 2.609 32.909 30.300 -0.000 0.000 1.144 46 R HN -0.185 8.082 8.270 -0.005 0.000 0.459 47 K N 4.565 124.974 120.400 0.014 0.000 2.189 47 K HA -0.431 3.906 4.320 0.029 0.000 0.207 47 K C 1.292 177.913 176.600 0.035 0.000 1.046 47 K CA 3.092 59.394 56.287 0.024 0.000 0.928 47 K CB -0.057 32.452 32.500 0.014 0.000 0.720 47 K HN 0.630 8.880 8.250 0.000 0.000 0.458 48 E N -3.698 116.519 120.200 0.029 0.000 2.130 48 E HA -0.292 4.056 4.350 -0.003 0.000 0.196 48 E C 0.388 177.029 176.600 0.068 0.000 0.998 48 E CA 2.849 59.261 56.400 0.020 0.000 0.806 48 E CB 0.457 30.156 29.700 -0.002 0.000 0.738 48 E HN -0.130 8.218 8.360 0.021 0.024 0.459 49 V N -9.288 110.705 119.914 0.132 0.000 3.182 49 V HA 0.853 5.308 4.120 0.185 -0.224 0.308 49 V C -1.528 174.678 176.094 0.187 0.000 1.240 49 V CA -3.196 59.232 62.300 0.214 0.000 1.063 49 V CB 3.541 35.616 31.823 0.420 0.000 1.076 49 V HN -0.203 7.943 8.190 0.120 0.116 0.446 50 E N -0.372 119.929 120.200 0.167 0.000 2.308 50 E HA 0.268 4.715 4.350 0.162 0.000 0.275 50 E C -1.426 175.246 176.600 0.120 0.000 0.890 50 E CA -1.944 54.541 56.400 0.141 0.000 0.754 50 E CB 4.076 33.826 29.700 0.084 0.000 1.207 50 E HN 0.190 8.534 8.360 0.155 0.109 0.426 51 V N 5.669 125.699 119.914 0.195 0.000 2.557 51 V HA -0.344 3.782 4.120 0.010 0.000 0.301 51 V C -0.749 175.347 176.094 0.002 0.000 1.026 51 V CA 2.052 64.420 62.300 0.113 0.000 1.137 51 V CB -0.063 31.893 31.823 0.222 0.000 0.917 51 V HN 0.522 8.852 8.190 0.233 0.000 0.484 52 V N 8.077 127.945 119.914 -0.077 0.000 2.721 52 V HA 0.154 4.245 4.120 -0.048 0.000 0.236 52 V C 0.252 176.302 176.094 -0.073 0.000 1.116 52 V CA 0.681 62.936 62.300 -0.074 0.000 1.148 52 V CB 0.798 32.553 31.823 -0.113 0.000 0.886 52 V HN 1.102 9.104 8.190 -0.152 0.097 0.490 53 E N -3.397 116.765 120.200 -0.063 0.000 2.456 53 E HA 0.360 4.674 4.350 -0.061 0.000 0.276 53 E C -1.808 174.832 176.600 0.068 0.000 0.981 53 E CA -1.542 54.830 56.400 -0.047 0.000 0.814 53 E CB 4.256 33.801 29.700 -0.260 0.000 1.382 53 E HN -0.356 7.859 8.360 -0.052 0.114 0.459 54 I N -1.403 119.200 120.570 0.055 0.000 2.828 54 I HA 0.220 4.387 4.170 -0.005 0.000 0.302 54 I C -1.516 174.627 176.117 0.044 0.000 1.101 54 I CA -1.444 59.873 61.300 0.029 0.000 1.031 54 I CB 2.458 40.454 38.000 -0.006 0.000 1.231 54 I HN 0.195 8.409 8.210 0.007 0.000 0.427 55 I N 4.439 125.006 120.570 -0.005 0.000 2.607 55 I HA 0.230 4.417 4.170 0.028 0.000 0.290 55 I C -1.828 174.281 176.117 -0.015 0.000 1.129 55 I CA -2.234 59.064 61.300 -0.004 0.000 1.042 55 I CB 4.017 41.989 38.000 -0.048 0.000 1.242 55 I HN 0.834 8.920 8.210 -0.060 0.089 0.421 56 Q N 6.364 126.184 119.800 0.032 0.000 2.222 56 Q HA 0.144 4.490 4.340 0.010 0.000 0.211 56 Q C -1.572 174.475 176.000 0.078 0.000 1.013 56 Q CA -1.389 54.437 55.803 0.038 0.000 0.993 56 Q CB 1.424 30.188 28.738 0.044 0.000 1.151 56 Q HN 0.211 8.516 8.270 0.058 0.000 0.544 57 A N -1.059 121.802 122.820 0.068 0.000 2.292 57 A HA 0.162 4.566 4.320 0.137 -0.002 0.319 57 A C -1.157 176.480 177.584 0.088 0.000 1.206 57 A CA -0.440 51.653 52.037 0.093 0.000 0.835 57 A CB 1.062 20.096 19.000 0.055 0.000 1.164 57 A HN 0.179 8.355 8.150 0.044 0.000 0.505 58 T N 0.221 114.838 114.554 0.106 0.000 4.275 58 T HA -0.021 4.347 4.350 0.031 0.000 0.157 58 T C -1.588 173.111 174.700 -0.002 0.000 0.575 58 T CA 0.327 62.453 62.100 0.045 0.000 1.028 58 T CB 0.045 68.936 68.868 0.037 0.000 1.168 58 T HN 0.157 8.335 8.240 0.161 0.159 0.515 59 I N -0.191 120.383 120.570 0.006 0.000 5.492 59 I HA 0.058 4.179 4.170 -0.081 0.000 0.361 59 I C -1.836 174.274 176.117 -0.011 0.000 1.039 59 I CA 0.629 61.895 61.300 -0.057 0.000 1.680 59 I CB 1.897 39.779 38.000 -0.198 0.000 2.252 59 I HN -0.646 7.664 8.210 0.041 -0.075 0.758 60 I N -2.316 118.275 120.570 0.035 0.000 3.244 60 I HA 0.055 4.240 4.170 0.024 0.000 0.314 60 I C 0.394 176.521 176.117 0.017 0.000 1.043 60 I CA -0.642 60.678 61.300 0.033 0.000 1.099 60 I CB 0.791 38.825 38.000 0.056 0.000 1.449 60 I HN -0.472 7.757 8.210 0.065 0.020 0.625 61 R N 0.308 120.815 120.500 0.012 0.000 3.139 61 R HA 0.166 4.509 4.340 0.005 0.000 0.218 61 R C -0.066 176.238 176.300 0.007 0.000 1.637 61 R CA -0.855 55.249 56.100 0.006 0.000 0.971 61 R CB 1.218 31.519 30.300 0.002 0.000 2.211 61 R HN 0.238 8.516 8.270 0.013 0.000 0.535 62 Q N -1.712 118.090 119.800 0.003 0.000 2.408 62 Q HA -0.170 4.173 4.340 0.005 0.000 0.205 62 Q C -0.801 175.199 176.000 -0.000 0.000 0.919 62 Q CA 2.212 58.016 55.803 0.003 0.000 0.932 62 Q CB 0.330 29.069 28.738 0.002 0.000 1.058 62 Q HN 0.500 8.771 8.270 0.002 0.000 0.517 63 N N -6.324 112.374 118.700 -0.002 0.000 2.149 63 N HA -0.044 4.691 4.740 -0.008 0.000 0.229 63 N C -0.234 175.271 175.510 -0.008 0.000 1.284 63 N CA -0.169 52.877 53.050 -0.006 0.000 0.864 63 N CB -0.230 38.254 38.487 -0.005 0.000 1.169 63 N HN -0.119 8.218 8.380 -0.001 0.043 0.478 64 Q N 2.248 122.046 119.800 -0.004 0.000 2.283 64 Q HA -0.241 4.219 4.340 -0.006 -0.124 0.301 64 Q C -1.526 174.470 176.000 -0.007 0.000 1.063 64 Q CA 0.840 56.641 55.803 -0.004 0.000 0.952 64 Q CB -0.294 28.445 28.738 0.002 0.000 1.166 64 Q HN -0.313 7.956 8.270 -0.002 0.000 0.381 65 A N 4.475 127.286 122.820 -0.015 0.000 2.384 65 A HA 0.645 5.020 4.320 -0.033 -0.074 0.312 65 A C -2.259 175.311 177.584 -0.022 0.000 1.113 65 A CA -2.062 49.956 52.037 -0.031 0.000 0.779 65 A CB 3.720 22.690 19.000 -0.050 0.000 1.307 65 A HN 0.772 8.787 8.150 -0.013 0.127 0.436 66 L N -1.174 120.030 121.223 -0.033 0.000 2.372 66 L HA 0.456 4.801 4.340 0.009 0.000 0.273 66 L C -0.978 175.873 176.870 -0.032 0.000 0.989 66 L CA -1.287 53.551 54.840 -0.002 0.000 0.841 66 L CB 2.137 44.226 42.059 0.050 0.000 1.225 66 L HN 0.341 8.534 8.230 -0.062 0.000 0.414 67 R N 5.529 126.020 120.500 -0.015 0.000 2.221 67 R HA 0.158 4.457 4.340 -0.068 0.000 0.327 67 R C -1.959 174.378 176.300 0.061 0.000 1.033 67 R CA -0.502 55.592 56.100 -0.009 0.000 0.887 67 R CB 1.040 31.339 30.300 -0.002 0.000 1.057 67 R HN 0.322 8.591 8.270 -0.002 0.000 0.455 68 L N 4.551 125.856 121.223 0.135 0.000 2.333 68 L HA 0.855 5.346 4.340 0.093 -0.096 0.269 68 L C -1.588 175.387 176.870 0.175 0.000 1.010 68 L CA -1.545 53.388 54.840 0.155 0.000 0.818 68 L CB 3.111 45.295 42.059 0.208 0.000 1.306 68 L HN 0.830 9.149 8.230 0.149 0.000 0.430 69 R N -0.167 120.384 120.500 0.084 0.000 2.854 69 R HA 0.461 4.984 4.340 0.225 -0.048 0.271 69 R C -1.939 174.369 176.300 0.014 0.000 0.996 69 R CA -2.798 53.372 56.100 0.117 0.000 0.961 69 R CB 4.938 35.299 30.300 0.102 0.000 1.182 69 R HN 0.779 9.074 8.270 0.041 0.000 0.479 70 A N 2.560 125.472 122.820 0.153 0.000 2.425 70 A HA 0.007 4.230 4.320 -0.161 0.000 0.242 70 A C -1.129 176.503 177.584 0.079 0.000 1.077 70 A CA 0.977 53.095 52.037 0.136 0.000 0.781 70 A CB 0.439 19.741 19.000 0.503 0.000 1.020 70 A HN 0.543 8.888 8.150 0.325 0.000 0.494 71 R N 1.036 121.573 120.500 0.061 0.000 2.287 71 R HA 0.028 4.387 4.340 0.032 0.000 0.197 71 R C 0.287 176.586 176.300 -0.002 0.000 0.900 71 R CA 1.307 57.428 56.100 0.035 0.000 1.052 71 R CB 1.172 31.496 30.300 0.039 0.000 1.117 71 R HN 0.484 8.712 8.270 0.087 0.094 0.568 72 K N -1.689 118.682 120.400 -0.049 0.000 3.038 72 K HA 0.125 4.355 4.320 -0.151 0.000 0.232 72 K C -1.518 175.022 176.600 -0.099 0.000 1.124 72 K CA 0.445 56.615 56.287 -0.196 0.000 1.232 72 K CB 1.617 33.725 32.500 -0.652 0.000 1.767 72 K HN -0.257 8.007 8.250 0.025 0.000 0.463 73 E N -7.243 112.892 120.200 -0.107 0.000 2.628 73 E HA -0.073 4.264 4.350 0.078 0.059 0.094 73 E C -1.252 175.353 176.600 0.008 0.000 0.809 73 E CA 0.608 57.009 56.400 0.002 0.000 1.527 73 E CB -0.762 28.922 29.700 -0.026 0.000 0.928 73 E HN 0.051 8.260 8.360 -0.250 0.000 0.356 74 C N -2.614 116.716 119.300 0.049 0.000 4.027 74 C HA 0.119 4.805 4.460 0.065 -0.187 0.351 74 C C -1.266 173.922 174.990 0.329 0.000 1.634 74 C CA -0.535 58.559 59.018 0.126 0.000 1.897 74 C CB 1.472 29.256 27.740 0.072 0.000 2.949 74 C HN -0.075 8.182 8.230 0.045 0.000 0.684 75 W N 2.673 124.180 121.300 0.344 0.000 2.485 75 W HA 0.045 5.110 4.660 0.367 -0.185 0.315 75 W C -1.369 175.193 176.519 0.072 0.000 1.304 75 W CA -0.590 56.958 57.345 0.339 0.000 1.345 75 W CB -0.043 29.680 29.460 0.439 0.000 1.368 75 W HN -0.669 7.920 8.180 0.681 0.000 0.497 76 D N 4.538 124.613 120.400 -0.541 0.000 2.225 76 D HA 0.148 4.379 4.640 -0.855 -0.104 0.248 76 D C -0.612 174.966 176.300 -1.204 0.000 1.096 76 D CA -0.743 52.726 54.000 -0.886 0.000 0.863 76 D CB 2.026 42.401 40.800 -0.710 0.000 1.156 76 D HN -0.373 7.867 8.370 -0.216 0.000 0.450 77 R N 1.291 121.115 120.500 -1.128 0.000 2.052 77 R HA -0.147 3.818 4.340 -0.626 0.000 0.224 77 R C 0.214 176.110 176.300 -0.672 0.000 1.149 77 R CA 2.744 58.376 56.100 -0.780 0.000 0.962 77 R CB 0.457 30.444 30.300 -0.522 0.000 0.856 77 R HN 0.290 7.932 8.270 -1.046 0.000 0.433 78 D N -3.785 116.291 120.400 -0.539 0.000 2.358 78 D HA -0.040 4.358 4.640 -0.404 0.000 0.224 78 D C 0.007 175.984 176.300 -0.538 0.000 1.123 78 D CA -0.366 53.373 54.000 -0.434 0.000 0.833 78 D CB -0.246 40.408 40.800 -0.244 0.000 0.946 78 D HN -0.342 7.733 8.370 -0.491 0.000 0.505 79 G N -1.253 107.080 108.800 -0.780 0.000 2.138 79 G HA2 -0.317 3.196 3.960 -0.999 0.000 0.193 79 G HA3 -0.317 3.296 3.960 -0.579 0.000 0.193 79 G C -1.089 173.490 174.900 -0.535 0.000 0.998 79 G CA -0.115 44.544 45.100 -0.735 0.000 0.668 79 G HN -0.378 7.257 8.290 -0.949 0.085 0.516 80 K N -0.115 119.992 120.400 -0.488 0.000 2.478 80 K HA 0.087 4.248 4.320 -0.266 0.000 0.236 80 K C -1.020 175.389 176.600 -0.319 0.000 1.021 80 K CA -2.003 54.089 56.287 -0.325 0.000 1.010 80 K CB 0.083 32.433 32.500 -0.249 0.000 1.331 80 K HN -0.404 7.506 8.250 -0.566 0.000 0.470 81 E N 3.494 123.536 120.200 -0.264 0.000 2.918 81 E HA -0.372 3.846 4.350 -0.220 0.000 0.232 81 E C -0.481 176.040 176.600 -0.133 0.000 1.073 81 E CA 1.302 57.594 56.400 -0.180 0.000 0.949 81 E CB -0.030 29.623 29.700 -0.078 0.000 0.937 81 E HN 0.149 8.346 8.360 -0.271 0.000 0.536 82 R N 3.948 124.341 120.500 -0.179 0.000 2.705 82 R HA 0.149 4.440 4.340 -0.082 0.000 0.246 82 R C -2.067 174.222 176.300 -0.017 0.000 1.142 82 R CA -1.662 54.372 56.100 -0.110 0.000 1.114 82 R CB 2.717 32.903 30.300 -0.190 0.000 1.256 82 R HN -0.390 7.714 8.270 -0.275 0.000 0.536 83 V N -6.411 113.513 119.914 0.018 0.000 3.463 83 V HA 0.396 4.688 4.120 0.039 -0.148 0.302 83 V C 1.355 177.517 176.094 0.112 0.000 1.097 83 V CA -2.306 60.023 62.300 0.050 0.000 1.003 83 V CB 2.307 34.148 31.823 0.030 0.000 1.229 83 V HN -0.038 8.156 8.190 0.006 0.000 0.444 84 T N 0.568 115.178 114.554 0.093 0.000 2.849 84 T HA -0.335 4.117 4.350 0.170 0.000 0.270 84 T C 1.323 176.105 174.700 0.136 0.000 1.066 84 T CA 3.985 66.157 62.100 0.121 0.000 1.130 84 T CB -0.527 68.377 68.868 0.059 0.000 0.864 84 T HN 0.358 8.630 8.240 0.054 0.000 0.481 85 G N -0.857 108.005 108.800 0.103 0.000 2.509 85 G HA2 -0.217 3.798 3.960 0.091 0.000 0.218 85 G HA3 -0.217 3.786 3.960 0.071 0.000 0.218 85 G C -0.364 174.615 174.900 0.132 0.000 1.124 85 G CA -0.260 44.898 45.100 0.096 0.000 0.776 85 G HN -0.084 8.219 8.290 0.080 0.035 0.547 86 E N 1.515 121.814 120.200 0.165 0.000 2.373 86 E HA -0.054 4.374 4.350 0.130 0.000 0.267 86 E C -1.533 175.300 176.600 0.389 0.000 1.032 86 E CA -0.355 56.160 56.400 0.191 0.000 0.889 86 E CB 0.941 30.691 29.700 0.083 0.000 0.984 86 E HN -0.414 7.869 8.360 0.157 0.171 0.425 87 E N 2.360 122.783 120.200 0.372 0.000 2.413 87 E HA 0.707 5.611 4.350 0.672 -0.151 0.277 87 E C -1.973 174.963 176.600 0.560 0.000 0.958 87 E CA -1.734 54.966 56.400 0.500 0.000 0.779 87 E CB 3.614 33.482 29.700 0.281 0.000 1.278 87 E HN -0.152 8.362 8.360 0.255 0.000 0.456 88 W N 1.388 122.905 121.300 0.361 0.000 3.033 88 W HA 0.406 5.172 4.660 0.177 0.000 0.336 88 W C -3.155 173.462 176.519 0.163 0.000 1.173 88 W CA -1.551 55.945 57.345 0.253 0.000 1.185 88 W CB 3.171 32.854 29.460 0.370 0.000 1.425 88 W HN 0.982 10.018 8.180 0.795 -0.379 0.536 89 L N 4.755 125.655 121.223 -0.538 0.000 2.322 89 L HA 0.523 4.751 4.340 -0.402 -0.128 0.281 89 L C -1.425 174.821 176.870 -1.040 0.000 1.014 89 L CA -1.689 52.790 54.840 -0.601 0.000 0.815 89 L CB 2.132 44.028 42.059 -0.272 0.000 1.247 89 L HN 0.050 8.056 8.230 -0.374 0.000 0.421 90 V N 1.361 120.836 119.914 -0.732 0.000 2.439 90 V HA 0.524 4.118 4.120 -0.877 0.000 0.282 90 V C -0.929 175.010 176.094 -0.259 0.000 1.039 90 V CA -1.250 60.718 62.300 -0.553 0.000 0.913 90 V CB 2.099 33.837 31.823 -0.141 0.000 0.983 90 V HN 0.858 8.678 8.190 -0.436 0.109 0.460 91 T N 5.352 119.781 114.554 -0.208 0.000 3.416 91 T HA 0.272 4.569 4.350 -0.088 0.000 0.245 91 T C -0.419 174.253 174.700 -0.046 0.000 1.081 91 T CA -1.701 60.336 62.100 -0.105 0.000 1.190 91 T CB -0.614 68.189 68.868 -0.107 0.000 1.068 91 T HN 0.291 8.382 8.240 -0.249 0.000 0.580 92 T N 1.240 115.784 114.554 -0.017 0.000 2.874 92 T HA -0.062 4.297 4.350 0.015 0.000 0.281 92 T C -0.183 174.526 174.700 0.015 0.000 0.994 92 T CA -0.634 61.475 62.100 0.015 0.000 1.015 92 T CB 1.035 69.931 68.868 0.045 0.000 1.028 92 T HN -0.568 7.661 8.240 -0.019 0.000 0.523 93 V N 3.670 123.595 119.914 0.018 0.000 2.217 93 V HA 0.060 4.343 4.120 0.011 -0.157 0.264 93 V C -0.264 175.842 176.094 0.021 0.000 1.107 93 V CA -0.340 61.968 62.300 0.015 0.000 0.913 93 V CB 0.398 32.227 31.823 0.010 0.000 1.153 93 V HN -0.122 8.297 8.190 0.020 -0.217 0.469 94 G N 4.875 113.691 108.800 0.027 0.000 2.898 94 G HA2 -0.299 3.868 3.960 0.028 0.000 0.267 94 G HA3 -0.299 3.675 3.960 0.023 0.000 0.267 94 G C -1.986 172.943 174.900 0.048 0.000 1.061 94 G CA 0.115 45.233 45.100 0.030 0.000 1.230 94 G HN -0.039 8.267 8.290 0.028 0.000 0.569 95 A N 1.110 123.974 122.820 0.074 0.000 5.450 95 A HA -0.037 4.281 4.320 0.100 0.061 0.198 95 A C -2.810 174.907 177.584 0.222 0.000 0.883 95 A CA -0.747 51.357 52.037 0.113 0.000 0.784 95 A CB 1.864 20.917 19.000 0.088 0.000 2.043 95 A HN -0.626 7.653 8.150 0.075 -0.084 0.994 96 Y N -2.745 117.573 120.300 0.030 0.000 2.125 96 Y HA -0.033 4.542 4.550 0.040 0.000 0.312 96 Y C -3.080 172.850 175.900 0.049 0.000 1.227 96 Y CA -0.434 57.688 58.100 0.037 0.000 1.527 96 Y CB 1.563 40.039 38.460 0.027 0.000 1.308 96 Y HN 0.361 8.741 8.280 0.166 0.000 0.375 97 L N 6.438 127.589 121.223 -0.120 0.000 2.387 97 L HA 0.488 4.643 4.340 -0.307 0.000 0.259 97 L C -2.100 174.619 176.870 -0.252 0.000 1.050 97 L CA -2.968 51.750 54.840 -0.203 0.000 0.922 97 L CB 0.804 42.911 42.059 0.081 0.000 1.280 97 L HN 0.039 8.331 8.230 0.104 0.000 0.449 98 P HA 0.117 4.459 4.420 -0.130 0.000 0.279 98 P C -1.114 176.132 177.300 -0.091 0.000 1.318 98 P CA -1.026 61.922 63.100 -0.253 0.000 0.819 98 P CB -0.044 31.465 31.700 -0.319 0.000 0.927 99 A N 5.067 127.811 122.820 -0.127 0.000 2.261 99 A HA -0.127 4.035 4.320 -0.262 0.000 0.275 99 A C -0.161 177.317 177.584 -0.177 0.000 1.246 99 A CA 0.162 52.059 52.037 -0.234 0.000 0.810 99 A CB 0.869 19.617 19.000 -0.420 0.000 1.168 99 A HN -0.098 7.996 8.150 -0.093 0.000 0.506 100 V N -4.402 115.329 119.914 -0.305 0.000 2.840 100 V HA -0.108 3.866 4.120 -0.244 0.000 0.234 100 V C 0.537 176.426 176.094 -0.342 0.000 1.159 100 V CA 1.916 64.005 62.300 -0.351 0.000 1.194 100 V CB 0.525 32.053 31.823 -0.491 0.000 0.971 100 V HN -0.096 7.822 8.190 -0.453 0.000 0.494 101 F N -1.955 117.848 119.950 -0.246 0.000 2.731 101 F HA 0.299 4.769 4.527 -0.094 0.000 0.298 101 F C -0.301 175.281 175.800 -0.362 0.000 1.106 101 F CA -1.260 56.632 58.000 -0.179 0.000 1.329 101 F CB 0.593 39.613 39.000 0.034 0.000 1.100 101 F HN -0.463 7.551 8.300 -0.477 0.000 0.592 102 E N 1.156 120.998 120.200 -0.597 0.000 2.167 102 E HA 0.187 4.384 4.350 -0.454 -0.119 0.284 102 E C -0.842 175.580 176.600 -0.297 0.000 1.016 102 E CA -0.569 55.432 56.400 -0.665 0.000 0.817 102 E CB 1.074 29.868 29.700 -1.509 0.000 1.080 102 E HN -0.429 7.424 8.360 -0.844 0.000 0.397 103 E N 4.099 124.217 120.200 -0.136 0.000 2.232 103 E HA 0.233 4.555 4.350 -0.046 0.000 0.265 103 E C -1.542 175.055 176.600 -0.004 0.000 1.001 103 E CA -1.261 55.111 56.400 -0.047 0.000 0.870 103 E CB 3.467 33.159 29.700 -0.013 0.000 1.175 103 E HN 0.260 8.553 8.360 -0.112 0.000 0.407 104 V N 1.474 121.404 119.914 0.027 0.000 2.686 104 V HA -0.085 4.194 4.120 0.060 -0.122 0.295 104 V C -0.490 175.628 176.094 0.039 0.000 1.057 104 V CA -0.026 62.303 62.300 0.048 0.000 1.012 104 V CB 0.615 32.475 31.823 0.063 0.000 1.006 104 V HN 0.282 8.488 8.190 0.028 0.000 0.477 105 L N 7.235 128.482 121.223 0.040 0.000 2.425 105 L HA 0.272 4.630 4.340 0.030 0.000 0.215 105 L C -0.312 176.575 176.870 0.027 0.000 1.065 105 L CA 1.054 55.914 54.840 0.033 0.000 0.842 105 L CB 1.320 43.401 42.059 0.037 0.000 1.033 105 L HN 0.390 8.647 8.230 0.046 0.000 0.474 106 D N -4.028 116.388 120.400 0.027 0.000 3.010 106 D HA 0.073 4.725 4.640 0.019 0.000 0.353 106 D C -2.212 174.100 176.300 0.018 0.000 1.415 106 D CA -0.311 53.701 54.000 0.020 0.000 0.864 106 D CB 2.796 43.605 40.800 0.016 0.000 1.445 106 D HN -0.558 7.830 8.370 0.031 0.000 0.516 107 L N -1.590 119.640 121.223 0.012 0.000 2.341 107 L HA 0.592 5.046 4.340 0.011 -0.107 0.267 107 L C -0.818 176.053 176.870 0.002 0.000 1.009 107 L CA -1.786 53.059 54.840 0.009 0.000 0.819 107 L CB 1.974 44.038 42.059 0.008 0.000 1.323 107 L HN 0.063 8.299 8.230 0.010 0.000 0.425 108 V N 2.521 122.433 119.914 -0.003 0.000 2.462 108 V HA 0.243 4.360 4.120 -0.005 0.000 0.288 108 V C -2.073 174.016 176.094 -0.009 0.000 1.020 108 V CA -1.870 60.426 62.300 -0.008 0.000 0.857 108 V CB 3.609 35.423 31.823 -0.014 0.000 1.013 108 V HN 0.554 9.002 8.190 -0.004 -0.260 0.431 109 D N 9.643 130.039 120.400 -0.007 0.000 2.358 109 D HA -0.104 4.532 4.640 -0.006 0.000 0.258 109 D C -0.719 175.576 176.300 -0.009 0.000 1.223 109 D CA 0.565 54.561 54.000 -0.007 0.000 0.886 109 D CB 0.354 41.151 40.800 -0.005 0.000 1.120 109 D HN 0.172 8.540 8.370 -0.005 0.000 0.482 110 A N 5.525 128.338 122.820 -0.011 0.000 2.296 110 A HA 0.029 4.341 4.320 -0.014 0.000 0.264 110 A C -1.502 176.077 177.584 -0.009 0.000 1.097 110 A CA -0.478 51.551 52.037 -0.012 0.000 0.811 110 A CB 1.861 20.851 19.000 -0.015 0.000 1.072 110 A HN 0.068 8.072 8.150 -0.011 0.140 0.495 111 V N -1.235 118.674 119.914 -0.008 0.000 2.498 111 V HA -0.025 4.092 4.120 -0.005 0.000 0.279 111 V C -0.399 175.692 176.094 -0.005 0.000 1.048 111 V CA 0.316 62.613 62.300 -0.006 0.000 0.967 111 V CB 0.655 32.474 31.823 -0.006 0.000 0.988 111 V HN 0.084 8.268 8.190 -0.010 0.000 0.473 112 I N 6.431 126.999 120.570 -0.004 0.000 3.265 112 I HA -0.066 4.102 4.170 -0.003 0.000 0.282 112 I C 0.265 176.381 176.117 -0.002 0.000 1.207 112 I CA 0.718 62.017 61.300 -0.003 0.000 1.449 112 I CB 0.242 38.241 38.000 -0.002 0.000 1.121 112 I HN 0.155 8.363 8.210 -0.004 0.000 0.442 113 L N 0.000 121.222 121.223 -0.002 0.000 2.949 113 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 113 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 113 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 113 L HN 0.000 8.229 8.230 -0.003 0.000 0.502