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 2ys1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVIR RGWLTINNIS LMKGGSKEYW FVLTAESLSW YKDEEEKEKK DATA SEQUENCE YMLPLDNLKI RDVEKGFMSN KHVFAIFNTE QRNVYKDLRQ IELACDSQED DATA SEQUENCE VDSWKASFLR AGV 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 1.845 117.537 115.700 -0.014 0.000 2.561 2 S HA 0.326 4.791 4.470 -0.008 0.000 0.303 2 S C -0.098 174.497 174.600 -0.009 0.000 1.110 2 S CA -0.260 57.934 58.200 -0.010 0.000 1.034 2 S CB 1.598 64.793 63.200 -0.009 0.000 1.010 2 S HN 0.005 8.304 8.310 -0.018 0.000 0.482 3 S N 5.470 121.166 115.700 -0.007 0.000 2.527 3 S HA 0.030 4.497 4.470 -0.006 0.000 0.225 3 S C 0.981 175.579 174.600 -0.003 0.000 1.046 3 S CA 0.707 58.904 58.200 -0.005 0.000 0.929 3 S CB 0.644 63.841 63.200 -0.005 0.000 0.851 3 S HN 0.440 8.746 8.310 -0.006 0.000 0.565 4 G N 0.433 109.232 108.800 -0.002 0.000 2.582 4 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.232 4 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.232 4 G C -0.988 173.912 174.900 -0.000 0.000 1.458 4 G CA -0.646 44.454 45.100 -0.001 0.000 1.062 4 G HN -0.229 8.060 8.290 -0.003 0.000 0.566 5 S N -1.834 113.866 115.700 -0.000 0.000 3.549 5 S HA -0.172 4.299 4.470 0.001 0.000 0.366 5 S C -1.223 173.378 174.600 0.003 0.000 1.012 5 S CA 0.744 58.944 58.200 0.001 0.000 1.141 5 S CB -0.264 62.936 63.200 0.001 0.000 0.910 5 S HN -0.113 8.197 8.310 -0.001 0.000 0.471 6 S N -1.135 114.566 115.700 0.003 0.000 2.595 6 S HA 0.247 4.721 4.470 0.008 0.000 0.281 6 S C -1.020 173.582 174.600 0.003 0.000 1.117 6 S CA -0.359 57.844 58.200 0.005 0.000 0.873 6 S CB 1.748 64.952 63.200 0.007 0.000 1.108 6 S HN -0.448 7.856 8.310 0.001 0.006 0.477 7 G N 1.493 110.295 108.800 0.003 0.000 5.569 7 G HA2 0.066 4.022 3.960 -0.006 0.000 0.192 7 G HA3 0.066 4.023 3.960 -0.006 0.000 0.192 7 G C -0.852 174.042 174.900 -0.009 0.000 0.708 7 G CA 0.056 45.154 45.100 -0.004 0.000 0.628 7 G HN 0.214 8.509 8.290 0.008 0.000 0.345 8 V N 0.556 120.469 119.914 -0.002 0.000 3.103 8 V HA -0.280 3.841 4.120 0.002 0.000 0.292 8 V C -0.835 175.230 176.094 -0.047 0.000 1.269 8 V CA 0.904 63.199 62.300 -0.009 0.000 1.370 8 V CB 0.769 32.597 31.823 0.008 0.000 0.945 8 V HN -0.444 7.751 8.190 0.007 0.000 0.521 9 I N 4.779 125.303 120.570 -0.076 0.000 3.616 9 I HA -0.014 4.090 4.170 -0.111 0.000 0.296 9 I C -0.957 175.023 176.117 -0.229 0.000 1.226 9 I CA 0.598 61.821 61.300 -0.129 0.000 1.394 9 I CB 1.214 39.141 38.000 -0.122 0.000 1.171 9 I HN 0.046 8.220 8.210 -0.060 0.000 0.442 10 R N -1.827 118.514 120.500 -0.266 0.000 2.644 10 R HA 0.113 4.157 4.340 -0.493 0.000 0.257 10 R C -2.826 173.239 176.300 -0.392 0.000 1.082 10 R CA -0.324 55.463 56.100 -0.521 0.000 0.927 10 R CB 2.893 32.630 30.300 -0.939 0.000 1.258 10 R HN -0.481 7.688 8.270 -0.167 0.000 0.459 11 R N -0.540 119.694 120.500 -0.444 0.000 2.634 11 R HA 1.016 5.550 4.340 -0.010 -0.200 0.263 11 R C -2.011 174.076 176.300 -0.354 0.000 1.060 11 R CA -1.504 54.421 56.100 -0.291 0.000 0.898 11 R CB 3.748 33.885 30.300 -0.272 0.000 1.253 11 R HN -0.012 7.927 8.270 -0.552 0.000 0.461 12 G N -0.592 107.861 108.800 -0.578 0.000 2.322 12 G HA2 0.052 3.834 3.960 -0.295 0.000 0.295 12 G HA3 0.052 4.128 3.960 0.194 0.000 0.295 12 G C -3.623 171.212 174.900 -0.108 0.000 1.369 12 G CA 0.311 45.261 45.100 -0.250 0.000 0.821 12 G HN 0.154 7.967 8.290 -0.794 0.000 0.536 13 W N -0.024 121.440 121.300 0.273 0.000 2.357 13 W HA 0.416 5.526 4.660 0.429 -0.194 0.317 13 W C -0.330 176.345 176.519 0.261 0.000 1.101 13 W CA 0.068 57.626 57.345 0.356 0.000 1.380 13 W CB 0.136 29.816 29.460 0.368 0.000 1.266 13 W HN 0.088 8.692 8.180 0.707 0.000 0.419 14 L N 3.462 124.936 121.223 0.418 0.000 2.335 14 L HA 0.403 4.841 4.340 0.164 0.000 0.268 14 L C -0.872 176.143 176.870 0.241 0.000 1.016 14 L CA -1.467 53.488 54.840 0.191 0.000 0.805 14 L CB 3.749 45.675 42.059 -0.223 0.000 1.311 14 L HN 0.126 8.653 8.230 0.496 0.000 0.456 15 T N 1.411 116.008 114.554 0.071 0.000 2.840 15 T HA 0.328 4.934 4.350 0.188 -0.144 0.287 15 T C -1.146 173.521 174.700 -0.056 0.000 0.991 15 T CA -0.269 61.879 62.100 0.080 0.000 0.964 15 T CB 1.463 70.369 68.868 0.063 0.000 0.954 15 T HN -0.081 8.135 8.240 -0.039 0.000 0.438 16 I N 8.366 128.921 120.570 -0.024 0.000 2.278 16 I HA -0.122 3.986 4.170 -0.297 -0.117 0.300 16 I C -0.386 175.646 176.117 -0.141 0.000 1.174 16 I CA 0.512 61.706 61.300 -0.176 0.000 1.347 16 I CB -1.665 36.190 38.000 -0.242 0.000 1.473 16 I HN -0.146 8.128 8.210 0.107 0.000 0.595 17 N N 6.218 124.823 118.700 -0.157 0.000 2.064 17 N HA -0.329 4.368 4.740 -0.071 0.000 0.200 17 N C 0.296 175.747 175.510 -0.097 0.000 1.028 17 N CA 2.699 55.683 53.050 -0.111 0.000 0.880 17 N CB 0.090 38.499 38.487 -0.129 0.000 1.062 17 N HN 0.056 8.314 8.380 -0.204 0.000 0.454 18 N N 0.043 118.661 118.700 -0.136 0.000 2.663 18 N HA -0.028 4.671 4.740 -0.068 0.000 0.250 18 N C -1.465 173.973 175.510 -0.120 0.000 1.129 18 N CA -0.960 52.026 53.050 -0.108 0.000 0.995 18 N CB -1.155 37.264 38.487 -0.113 0.000 1.324 18 N HN -0.305 7.964 8.380 -0.184 0.000 0.512 19 I N 0.309 120.841 120.570 -0.063 0.000 3.002 19 I HA 0.268 4.402 4.170 -0.060 0.000 0.310 19 I C -1.230 174.912 176.117 0.041 0.000 1.087 19 I CA -2.188 59.094 61.300 -0.029 0.000 1.017 19 I CB 3.744 41.737 38.000 -0.012 0.000 1.226 19 I HN -0.722 7.465 8.210 -0.039 0.000 0.443 20 S N 5.004 120.759 115.700 0.093 0.000 2.686 20 S HA -0.003 4.506 4.470 0.064 0.000 0.324 20 S C -0.093 174.557 174.600 0.083 0.000 1.172 20 S CA 0.456 58.709 58.200 0.087 0.000 1.127 20 S CB -0.846 62.416 63.200 0.103 0.000 1.338 20 S HN 0.171 8.563 8.310 0.135 0.000 0.547 21 L N 5.938 127.198 121.223 0.060 0.000 1.973 21 L HA -0.224 4.157 4.340 0.070 0.000 0.208 21 L C 1.793 178.695 176.870 0.054 0.000 1.073 21 L CA 2.611 57.485 54.840 0.057 0.000 0.746 21 L CB 0.279 42.362 42.059 0.040 0.000 0.891 21 L HN -0.294 7.965 8.230 0.048 0.000 0.433 22 M N -1.917 117.709 119.600 0.043 0.000 2.147 22 M HA -0.345 4.155 4.480 0.033 0.000 0.253 22 M C 0.413 176.740 176.300 0.044 0.000 1.075 22 M CA 2.325 57.647 55.300 0.037 0.000 1.085 22 M CB -0.463 32.155 32.600 0.030 0.000 1.305 22 M HN -0.438 7.875 8.290 0.038 0.000 0.409 23 K N -0.451 119.982 120.400 0.054 0.000 2.150 23 K HA -0.034 4.317 4.320 0.052 0.000 0.261 23 K C -0.204 176.445 176.600 0.082 0.000 1.127 23 K CA -0.619 55.704 56.287 0.061 0.000 0.989 23 K CB -1.627 30.909 32.500 0.059 0.000 1.475 23 K HN -0.339 7.944 8.250 0.055 0.000 0.391 24 G N 4.993 113.838 108.800 0.074 0.000 2.870 24 G HA2 -0.330 3.671 3.960 0.069 0.000 0.685 24 G HA3 -0.330 3.691 3.960 0.102 0.000 0.685 24 G C -1.171 173.787 174.900 0.098 0.000 1.556 24 G CA -0.614 44.538 45.100 0.086 0.000 1.042 24 G HN -0.645 7.681 8.290 0.060 0.000 0.592 25 G N -1.933 106.919 108.800 0.085 0.000 3.392 25 G HA2 0.151 4.167 3.960 0.094 0.000 0.188 25 G HA3 0.151 4.147 3.960 0.060 0.000 0.188 25 G C -0.660 174.294 174.900 0.089 0.000 1.485 25 G CA -0.452 44.698 45.100 0.084 0.000 0.943 25 G HN -0.016 8.318 8.290 0.072 0.000 0.627 26 S N -0.699 115.025 115.700 0.040 0.000 3.698 26 S HA -0.238 4.221 4.470 -0.018 0.000 0.338 26 S C 0.773 175.358 174.600 -0.026 0.000 1.089 26 S CA 0.036 58.216 58.200 -0.034 0.000 0.991 26 S CB 0.101 63.227 63.200 -0.124 0.000 0.909 26 S HN -0.019 8.314 8.310 0.038 0.000 0.485 27 K N -2.986 117.481 120.400 0.113 0.000 2.242 27 K HA -0.292 4.222 4.320 0.324 0.000 0.206 27 K C -0.231 176.540 176.600 0.286 0.000 1.045 27 K CA 1.919 58.335 56.287 0.215 0.000 0.930 27 K CB -0.149 32.423 32.500 0.120 0.000 0.726 27 K HN 0.092 8.385 8.250 0.089 0.011 0.462 28 E N -0.741 119.554 120.200 0.157 0.000 2.316 28 E HA 0.294 5.068 4.350 0.342 -0.220 0.275 28 E C -0.827 175.872 176.600 0.165 0.000 1.029 28 E CA -0.266 56.292 56.400 0.264 0.000 0.871 28 E CB 0.622 30.492 29.700 0.283 0.000 1.022 28 E HN -0.568 7.793 8.360 0.084 0.049 0.418 29 Y N 1.623 122.121 120.300 0.330 0.000 2.609 29 Y HA 0.112 4.781 4.550 0.198 0.000 0.342 29 Y C -1.961 173.946 175.900 0.012 0.000 1.058 29 Y CA -1.332 56.855 58.100 0.145 0.000 1.055 29 Y CB 4.435 42.850 38.460 -0.076 0.000 1.292 29 Y HN 0.296 8.920 8.280 0.573 0.000 0.476 30 W N 1.605 122.736 121.300 -0.280 0.000 2.316 30 W HA 0.330 4.770 4.660 -0.601 -0.141 0.339 30 W C -1.792 174.700 176.519 -0.045 0.000 1.002 30 W CA -1.475 55.597 57.345 -0.455 0.000 1.465 30 W CB 0.598 29.638 29.460 -0.701 0.000 1.300 30 W HN 0.905 9.177 8.180 0.154 0.000 0.378 31 F N 7.246 127.023 119.950 -0.289 0.000 2.427 31 F HA 0.056 4.794 4.527 0.133 -0.131 0.352 31 F C -1.019 174.644 175.800 -0.228 0.000 1.100 31 F CA 0.197 58.131 58.000 -0.110 0.000 1.191 31 F CB 1.119 40.023 39.000 -0.159 0.000 1.128 31 F HN 0.309 8.641 8.300 0.053 0.000 0.533 32 V N 4.081 124.103 119.914 0.180 0.000 2.385 32 V HA 0.247 4.517 4.120 0.044 -0.124 0.277 32 V C -1.690 174.537 176.094 0.222 0.000 1.012 32 V CA -0.691 61.703 62.300 0.158 0.000 0.832 32 V CB 1.571 33.556 31.823 0.270 0.000 1.028 32 V HN 0.967 9.320 8.190 0.272 0.000 0.436 33 L N 10.001 131.352 121.223 0.213 0.000 2.325 33 L HA 0.229 4.658 4.340 0.148 0.000 0.284 33 L C -1.990 174.896 176.870 0.027 0.000 1.089 33 L CA -0.510 54.396 54.840 0.110 0.000 0.836 33 L CB 0.556 42.618 42.059 0.005 0.000 1.184 33 L HN 0.806 9.103 8.230 0.259 0.089 0.444 34 T N 1.414 115.999 114.554 0.052 0.000 2.912 34 T HA 0.397 4.751 4.350 0.008 0.000 0.288 34 T C -0.412 174.304 174.700 0.027 0.000 1.030 34 T CA -3.022 59.098 62.100 0.033 0.000 1.020 34 T CB 3.579 72.481 68.868 0.058 0.000 1.056 34 T HN 0.146 8.334 8.240 0.085 0.103 0.480 35 A N 0.920 123.748 122.820 0.014 0.000 2.042 35 A HA -0.311 4.017 4.320 0.014 0.000 0.222 35 A C 1.049 178.653 177.584 0.033 0.000 1.167 35 A CA 2.357 54.404 52.037 0.018 0.000 0.649 35 A CB -0.515 18.491 19.000 0.010 0.000 0.809 35 A HN 0.393 8.546 8.150 0.006 0.000 0.457 36 E N -4.290 115.932 120.200 0.037 0.000 2.014 36 E HA -0.141 4.230 4.350 0.035 0.000 0.190 36 E C 0.229 176.863 176.600 0.057 0.000 0.980 36 E CA 1.867 58.292 56.400 0.040 0.000 0.807 36 E CB 0.926 30.646 29.700 0.034 0.000 0.770 36 E HN -0.115 8.225 8.360 0.036 0.041 0.451 37 S N -4.688 111.054 115.700 0.069 0.000 2.672 37 S HA 0.217 4.757 4.470 0.118 0.000 0.271 37 S C -2.488 172.188 174.600 0.127 0.000 1.171 37 S CA -0.392 57.866 58.200 0.097 0.000 0.817 37 S CB 3.430 66.671 63.200 0.068 0.000 1.150 37 S HN -0.603 7.747 8.310 0.066 0.000 0.478 38 L N 2.241 123.576 121.223 0.188 0.000 2.294 38 L HA 0.488 5.141 4.340 0.224 -0.178 0.283 38 L C -1.903 175.106 176.870 0.231 0.000 1.015 38 L CA -0.953 54.047 54.840 0.266 0.000 0.831 38 L CB 2.164 44.468 42.059 0.408 0.000 1.217 38 L HN 0.613 8.965 8.230 0.204 0.000 0.420 39 S N 7.275 123.025 115.700 0.084 0.000 2.532 39 S HA 0.580 4.776 4.470 -0.633 -0.106 0.301 39 S C -1.681 172.742 174.600 -0.295 0.000 1.083 39 S CA -0.750 57.243 58.200 -0.344 0.000 1.025 39 S CB 3.283 66.172 63.200 -0.519 0.000 1.056 39 S HN -0.187 8.213 8.310 0.150 0.000 0.494 40 W N 1.047 122.007 121.300 -0.567 0.000 2.471 40 W HA 0.793 5.376 4.660 -0.502 -0.224 0.318 40 W C -1.821 174.388 176.519 -0.516 0.000 1.034 40 W CA -2.460 54.466 57.345 -0.698 0.000 1.224 40 W CB 0.995 29.615 29.460 -1.400 0.000 1.335 40 W HN -0.002 7.189 8.180 -1.647 0.000 0.452 41 Y N 2.009 122.374 120.300 0.108 0.000 2.568 41 Y HA 0.255 4.857 4.550 0.087 0.000 0.327 41 Y C 1.040 177.064 175.900 0.206 0.000 1.163 41 Y CA -1.855 56.328 58.100 0.138 0.000 1.219 41 Y CB 2.346 40.874 38.460 0.113 0.000 1.308 41 Y HN 0.750 9.229 8.280 0.483 0.091 0.503 42 K N -1.289 119.311 120.400 0.333 0.000 2.103 42 K HA -0.318 4.123 4.320 0.202 0.000 0.207 42 K C -0.334 176.346 176.600 0.133 0.000 1.048 42 K CA 3.159 59.575 56.287 0.216 0.000 0.930 42 K CB 0.188 32.794 32.500 0.176 0.000 0.716 42 K HN 0.651 9.096 8.250 0.325 0.000 0.444 43 D N -7.440 112.991 120.400 0.051 0.000 2.744 43 D HA 0.044 4.489 4.640 -0.325 0.000 0.304 43 D C -0.889 175.012 176.300 -0.663 0.000 1.179 43 D CA -1.203 52.720 54.000 -0.128 0.000 1.024 43 D CB 1.872 42.750 40.800 0.131 0.000 1.453 43 D HN -0.808 7.610 8.370 0.098 0.011 0.529 44 E N -4.924 114.600 120.200 -1.127 0.000 2.321 44 E HA -0.150 1.598 4.350 -4.337 0.000 0.189 44 E C -0.071 175.949 176.600 -0.967 0.000 1.125 44 E CA 1.325 56.336 56.400 -2.314 0.000 1.005 44 E CB -1.445 26.724 29.700 -2.553 0.000 1.140 44 E HN 0.318 8.400 8.360 -0.463 0.000 0.457 45 E N -2.220 117.638 120.200 -0.571 0.000 2.413 45 E HA 0.055 4.225 4.350 -0.299 0.000 0.203 45 E C -0.402 175.995 176.600 -0.337 0.000 0.957 45 E CA 0.005 56.208 56.400 -0.330 0.000 0.950 45 E CB 0.938 30.525 29.700 -0.188 0.000 0.957 45 E HN -0.750 7.333 8.360 -0.516 -0.033 0.497 46 E N -3.235 116.680 120.200 -0.476 0.000 2.320 46 E HA -0.351 3.159 4.350 -1.399 0.000 0.234 46 E C -0.543 175.865 176.600 -0.320 0.000 1.183 46 E CA 1.063 56.979 56.400 -0.807 0.000 0.713 46 E CB -2.161 27.007 29.700 -0.887 0.000 1.226 46 E HN -0.536 7.555 8.360 -0.449 0.000 0.382 47 K N -2.295 118.039 120.400 -0.110 0.000 2.102 47 K HA 0.067 4.360 4.320 -0.046 0.000 0.208 47 K C 0.764 177.403 176.600 0.064 0.000 1.027 47 K CA 1.663 57.937 56.287 -0.021 0.000 0.958 47 K CB 1.057 33.549 32.500 -0.013 0.000 0.819 47 K HN -0.038 8.161 8.250 -0.085 0.000 0.453 48 E N 0.484 120.753 120.200 0.115 0.000 2.042 48 E HA 0.084 4.487 4.350 0.089 0.000 0.260 48 E C -1.397 175.310 176.600 0.179 0.000 0.975 48 E CA -0.874 55.599 56.400 0.121 0.000 0.799 48 E CB -0.431 29.322 29.700 0.089 0.000 1.131 48 E HN -0.063 8.363 8.360 0.111 0.000 0.423 49 K N 4.687 125.198 120.400 0.184 0.000 2.447 49 K HA -0.230 4.054 4.320 -0.060 0.000 0.281 49 K C 0.632 177.146 176.600 -0.143 0.000 1.031 49 K CA 0.875 57.154 56.287 -0.014 0.000 1.019 49 K CB 0.114 32.574 32.500 -0.067 0.000 0.918 49 K HN 0.275 8.627 8.250 0.170 0.000 0.476 50 K N 6.044 126.291 120.400 -0.256 0.000 2.044 50 K HA 0.052 4.359 4.320 -0.022 0.000 0.204 50 K C 0.304 176.795 176.600 -0.182 0.000 1.045 50 K CA 0.989 57.194 56.287 -0.136 0.000 0.951 50 K CB 0.680 33.167 32.500 -0.020 0.000 0.738 50 K HN 0.294 8.296 8.250 -0.414 0.000 0.443 51 Y N -3.239 116.637 120.300 -0.707 0.000 2.465 51 Y HA 0.051 4.355 4.550 -0.409 0.000 0.323 51 Y C -3.027 172.243 175.900 -1.049 0.000 1.191 51 Y CA -0.227 57.477 58.100 -0.659 0.000 1.082 51 Y CB 2.940 41.203 38.460 -0.328 0.000 1.334 51 Y HN -0.557 7.179 8.280 -0.908 0.000 0.449 52 M N 7.018 126.196 119.600 -0.703 0.000 2.300 52 M HA 0.400 4.537 4.480 -0.572 0.000 0.348 52 M C -2.347 173.891 176.300 -0.104 0.000 1.151 52 M CA -1.198 53.826 55.300 -0.460 0.000 1.046 52 M CB 1.846 34.237 32.600 -0.347 0.000 1.647 52 M HN 0.154 7.845 8.290 -0.997 0.000 0.451 53 L N 6.991 128.246 121.223 0.053 0.000 2.410 53 L HA 0.672 5.189 4.340 0.295 0.000 0.270 53 L C -2.482 174.508 176.870 0.200 0.000 0.983 53 L CA -3.733 51.270 54.840 0.271 0.000 0.822 53 L CB 3.650 46.009 42.059 0.500 0.000 1.285 53 L HN 0.166 8.372 8.230 -0.040 0.000 0.409 54 P HA 0.114 4.600 4.420 0.110 0.000 0.282 54 P C -1.001 176.394 177.300 0.159 0.000 1.286 54 P CA -0.698 62.479 63.100 0.128 0.000 0.777 54 P CB 0.832 32.587 31.700 0.092 0.000 1.184 55 L N -4.899 116.407 121.223 0.138 0.000 3.267 55 L HA 0.311 4.752 4.340 0.170 0.000 0.289 55 L C -0.208 176.718 176.870 0.092 0.000 1.260 55 L CA -0.315 54.620 54.840 0.158 0.000 1.034 55 L CB 0.142 42.335 42.059 0.223 0.000 1.413 55 L HN 0.142 8.439 8.230 0.111 0.000 0.594 56 D N -2.545 117.894 120.400 0.065 0.000 2.422 56 D HA 0.065 4.728 4.640 0.038 0.000 0.218 56 D C 0.349 176.662 176.300 0.022 0.000 1.047 56 D CA 1.072 55.097 54.000 0.041 0.000 0.885 56 D CB 1.082 41.906 40.800 0.041 0.000 1.035 56 D HN -0.074 8.279 8.370 0.073 0.061 0.502 57 N N -1.812 116.904 118.700 0.026 0.000 2.273 57 N HA 0.093 4.840 4.740 0.012 0.000 0.231 57 N C -1.427 174.068 175.510 -0.025 0.000 1.134 57 N CA -0.261 52.798 53.050 0.015 0.000 0.856 57 N CB 0.374 38.885 38.487 0.040 0.000 1.068 57 N HN -0.142 8.264 8.380 0.044 0.000 0.510 58 L N -1.508 119.673 121.223 -0.070 0.000 2.299 58 L HA 0.468 4.795 4.340 -0.197 -0.105 0.268 58 L C -1.055 175.601 176.870 -0.357 0.000 1.012 58 L CA -1.033 53.695 54.840 -0.186 0.000 0.816 58 L CB 3.201 45.186 42.059 -0.123 0.000 1.355 58 L HN -0.643 7.481 8.230 -0.040 0.082 0.457 59 K N -2.871 117.159 120.400 -0.618 0.000 2.598 59 K HA 0.188 4.226 4.320 -0.470 0.000 0.271 59 K C -2.673 173.490 176.600 -0.730 0.000 0.947 59 K CA -0.497 55.330 56.287 -0.766 0.000 0.854 59 K CB 4.038 35.825 32.500 -1.188 0.000 1.401 59 K HN -0.148 7.742 8.250 -0.599 0.000 0.415 60 I N 2.712 123.037 120.570 -0.409 0.000 2.493 60 I HA 0.758 4.984 4.170 -0.177 -0.163 0.298 60 I C -0.252 175.864 176.117 -0.002 0.000 0.998 60 I CA -1.175 60.006 61.300 -0.198 0.000 1.137 60 I CB 2.391 40.265 38.000 -0.209 0.000 1.310 60 I HN 0.256 8.270 8.210 -0.327 0.000 0.445 61 R N 4.881 125.445 120.500 0.108 0.000 2.781 61 R HA 0.347 4.747 4.340 0.100 0.000 0.268 61 R C -1.927 174.433 176.300 0.100 0.000 1.047 61 R CA -1.827 54.358 56.100 0.143 0.000 0.925 61 R CB 1.648 32.104 30.300 0.261 0.000 1.246 61 R HN 0.127 8.460 8.270 0.104 0.000 0.456 62 D N -1.143 119.297 120.400 0.067 0.000 2.443 62 D HA -0.048 4.621 4.640 0.049 0.000 0.239 62 D C -0.167 176.149 176.300 0.028 0.000 1.136 62 D CA 0.622 54.647 54.000 0.041 0.000 0.879 62 D CB 0.949 41.761 40.800 0.019 0.000 1.195 62 D HN 0.027 8.435 8.370 0.062 0.000 0.443 63 V N 2.801 122.725 119.914 0.015 0.000 2.649 63 V HA 0.071 4.183 4.120 -0.014 0.000 0.292 63 V C -0.506 175.567 176.094 -0.035 0.000 1.055 63 V CA -0.483 61.808 62.300 -0.015 0.000 1.023 63 V CB 1.699 33.504 31.823 -0.030 0.000 0.992 63 V HN 0.226 8.431 8.190 0.025 0.000 0.480 64 E N 6.484 126.659 120.200 -0.042 0.000 2.238 64 E HA -0.111 4.215 4.350 -0.040 0.000 0.264 64 E C 0.138 176.698 176.600 -0.066 0.000 1.136 64 E CA 1.059 57.433 56.400 -0.044 0.000 0.929 64 E CB -0.241 29.440 29.700 -0.033 0.000 1.010 64 E HN 0.356 8.691 8.360 -0.041 0.000 0.440 65 K N 5.112 125.456 120.400 -0.093 0.000 2.284 65 K HA 0.082 4.272 4.320 -0.216 0.000 0.198 65 K C 0.920 177.406 176.600 -0.191 0.000 1.048 65 K CA 0.508 56.681 56.287 -0.190 0.000 0.987 65 K CB 0.495 32.867 32.500 -0.214 0.000 0.800 65 K HN 0.113 8.319 8.250 -0.074 0.000 0.486 66 G N 0.837 109.606 108.800 -0.051 0.000 5.260 66 G HA2 -0.435 3.560 3.960 0.058 0.000 0.276 66 G HA3 -0.435 3.626 3.960 0.168 0.000 0.276 66 G C 0.490 175.464 174.900 0.124 0.000 1.357 66 G CA 1.598 46.742 45.100 0.072 0.000 1.008 66 G HN 0.034 8.296 8.290 -0.047 0.000 0.777 67 F N -0.823 119.119 119.950 -0.013 0.000 2.537 67 F HA 0.446 4.967 4.527 -0.010 0.000 0.277 67 F C -1.223 174.571 175.800 -0.010 0.000 1.013 67 F CA -0.747 57.246 58.000 -0.011 0.000 1.332 67 F CB 1.724 40.717 39.000 -0.012 0.000 1.108 67 F HN -0.106 8.097 8.300 -0.078 0.050 0.679 68 M N -1.806 117.169 119.600 -1.042 0.000 2.366 68 M HA 0.056 4.327 4.480 -0.348 0.000 0.287 68 M C -1.933 173.925 176.300 -0.737 0.000 1.083 68 M CA -0.063 54.861 55.300 -0.627 0.000 0.934 68 M CB 2.983 35.427 32.600 -0.260 0.000 1.852 68 M HN -0.761 6.186 8.290 -2.238 0.000 0.502 69 S N 3.275 118.747 115.700 -0.379 0.000 2.589 69 S HA 0.049 4.331 4.470 -0.315 0.000 0.265 69 S C -0.209 174.256 174.600 -0.224 0.000 1.342 69 S CA 0.148 58.180 58.200 -0.280 0.000 1.005 69 S CB 0.650 63.751 63.200 -0.166 0.000 0.909 69 S HN 0.109 8.256 8.310 -0.272 0.000 0.555 70 N N 0.078 118.675 118.700 -0.172 0.000 2.210 70 N HA 0.082 4.760 4.740 -0.103 0.000 0.203 70 N C -1.248 174.172 175.510 -0.149 0.000 1.175 70 N CA 0.658 53.636 53.050 -0.119 0.000 0.894 70 N CB 0.905 39.354 38.487 -0.063 0.000 1.041 70 N HN 0.218 8.498 8.380 -0.166 0.000 0.506 71 K N -2.395 117.888 120.400 -0.194 0.000 2.755 71 K HA 0.003 4.036 4.320 -0.478 0.000 0.294 71 K C -2.244 174.190 176.600 -0.277 0.000 1.060 71 K CA -0.145 55.958 56.287 -0.307 0.000 0.845 71 K CB 1.121 33.515 32.500 -0.178 0.000 1.539 71 K HN -0.647 7.501 8.250 -0.169 0.000 0.379 72 H N 1.157 120.238 119.070 0.017 0.000 3.109 72 H HA 0.131 4.707 4.556 0.033 0.000 0.266 72 H C -1.923 173.446 175.328 0.068 0.000 1.334 72 H CA -0.297 55.778 56.048 0.044 0.000 1.456 72 H CB -1.443 28.355 29.762 0.060 0.000 1.587 72 H HN 0.380 8.319 8.280 -0.568 0.000 0.500 73 V N 5.180 125.167 119.914 0.122 0.000 2.638 73 V HA 0.658 5.014 4.120 0.075 -0.191 0.306 73 V C -1.933 174.213 176.094 0.087 0.000 1.052 73 V CA -2.950 59.378 62.300 0.048 0.000 0.885 73 V CB 2.993 34.765 31.823 -0.085 0.000 0.999 73 V HN -0.508 7.733 8.190 0.085 0.000 0.424 74 F N 5.402 125.293 119.950 -0.099 0.000 2.469 74 F HA 0.483 4.967 4.527 -0.072 0.000 0.332 74 F C -2.209 173.506 175.800 -0.143 0.000 1.103 74 F CA -3.154 54.784 58.000 -0.103 0.000 0.979 74 F CB 1.959 40.898 39.000 -0.102 0.000 1.137 74 F HN 0.267 8.446 8.300 -0.201 0.000 0.463 75 A N 1.329 124.101 122.820 -0.080 0.000 2.303 75 A HA 0.703 5.054 4.320 -0.295 -0.208 0.317 75 A C -1.846 175.691 177.584 -0.078 0.000 1.149 75 A CA -2.189 49.761 52.037 -0.145 0.000 0.822 75 A CB 2.154 21.122 19.000 -0.053 0.000 1.131 75 A HN 0.120 8.294 8.150 0.041 0.000 0.493 76 I N 1.525 122.003 120.570 -0.152 0.000 2.410 76 I HA 0.775 5.021 4.170 -0.195 -0.193 0.286 76 I C -1.163 174.910 176.117 -0.074 0.000 1.009 76 I CA -1.529 59.670 61.300 -0.170 0.000 1.111 76 I CB 2.045 39.898 38.000 -0.246 0.000 1.262 76 I HN -0.391 7.692 8.210 -0.211 0.000 0.443 77 F N 5.713 125.610 119.950 -0.088 0.000 2.538 77 F HA 0.703 5.345 4.527 -0.058 -0.150 0.325 77 F C -2.127 173.652 175.800 -0.036 0.000 1.066 77 F CA -3.561 54.404 58.000 -0.058 0.000 0.946 77 F CB 2.667 41.638 39.000 -0.049 0.000 1.199 77 F HN 0.141 8.181 8.300 -0.433 0.000 0.473 78 N N 0.884 119.677 118.700 0.155 0.000 2.458 78 N HA 0.254 5.129 4.740 -0.054 -0.168 0.270 78 N C 1.194 176.829 175.510 0.207 0.000 1.102 78 N CA 0.452 53.548 53.050 0.076 0.000 0.967 78 N CB 1.316 39.854 38.487 0.085 0.000 1.078 78 N HN 0.281 8.794 8.380 0.222 0.000 0.471 79 T N 1.085 115.694 114.554 0.092 0.000 3.007 79 T HA -0.224 4.340 4.350 0.357 0.000 0.270 79 T C 0.696 175.474 174.700 0.130 0.000 1.107 79 T CA 2.445 64.647 62.100 0.170 0.000 1.118 79 T CB 0.215 69.128 68.868 0.075 0.000 0.889 79 T HN 0.285 8.398 8.240 -0.028 0.110 0.506 80 E N -0.018 120.240 120.200 0.097 0.000 2.296 80 E HA 0.021 4.409 4.350 0.064 0.000 0.196 80 E C -0.997 175.646 176.600 0.072 0.000 1.143 80 E CA -0.671 55.772 56.400 0.072 0.000 1.145 80 E CB -1.442 28.292 29.700 0.058 0.000 1.215 80 E HN -0.385 7.967 8.360 0.089 0.061 0.447 81 Q N -1.770 118.084 119.800 0.091 0.000 2.395 81 Q HA -0.415 3.969 4.340 0.073 0.000 0.326 81 Q C -1.083 174.950 176.000 0.054 0.000 1.302 81 Q CA 1.256 57.098 55.803 0.065 0.000 0.949 81 Q CB -1.675 27.084 28.738 0.036 0.000 1.204 81 Q HN -0.385 7.839 8.270 0.124 0.120 0.444 82 R N -2.761 117.781 120.500 0.070 0.000 2.888 82 R HA 0.241 4.606 4.340 0.041 0.000 0.264 82 R C -1.968 174.367 176.300 0.059 0.000 1.045 82 R CA -2.162 53.971 56.100 0.055 0.000 0.962 82 R CB 3.099 33.431 30.300 0.054 0.000 1.210 82 R HN -0.964 7.360 8.270 0.094 0.003 0.479 83 N N -0.096 118.630 118.700 0.043 0.000 2.452 83 N HA -0.040 4.726 4.740 0.044 0.000 0.266 83 N C -0.148 175.390 175.510 0.045 0.000 1.175 83 N CA -0.126 52.947 53.050 0.039 0.000 0.945 83 N CB -0.748 37.750 38.487 0.019 0.000 1.063 83 N HN -0.046 8.355 8.380 0.035 0.000 0.472 84 V N -4.651 115.297 119.914 0.057 0.000 2.358 84 V HA -0.223 4.106 4.120 0.069 -0.168 0.246 84 V C -0.961 175.182 176.094 0.081 0.000 1.047 84 V CA 2.383 64.719 62.300 0.061 0.000 1.035 84 V CB 0.245 32.086 31.823 0.030 0.000 0.658 84 V HN -0.374 7.851 8.190 0.057 0.000 0.452 85 Y N -0.872 119.358 120.300 -0.117 0.000 2.654 85 Y HA 0.084 4.489 4.550 -0.242 0.000 0.328 85 Y C 0.107 175.925 175.900 -0.136 0.000 1.174 85 Y CA -1.507 56.490 58.100 -0.172 0.000 1.293 85 Y CB 3.049 41.404 38.460 -0.176 0.000 1.464 85 Y HN -0.593 7.760 8.280 0.122 0.000 0.559 86 K N -1.225 118.785 120.400 -0.650 0.000 2.049 86 K HA -0.384 3.724 4.320 -0.353 0.000 0.219 86 K C 0.042 176.548 176.600 -0.157 0.000 1.056 86 K CA 3.278 59.315 56.287 -0.416 0.000 0.946 86 K CB -0.018 32.193 32.500 -0.482 0.000 0.723 86 K HN 0.164 7.415 8.250 -1.665 0.000 0.453 87 D N -5.665 114.690 120.400 -0.075 0.000 2.403 87 D HA 0.076 4.701 4.640 -0.025 0.000 0.280 87 D C -0.666 175.646 176.300 0.020 0.000 1.091 87 D CA 0.100 54.090 54.000 -0.018 0.000 0.884 87 D CB 1.030 41.822 40.800 -0.012 0.000 1.427 87 D HN -0.219 8.117 8.370 -0.057 0.000 0.504 88 L N -0.754 120.508 121.223 0.066 0.000 2.525 88 L HA -0.093 4.264 4.340 0.027 0.000 0.278 88 L C 0.870 177.765 176.870 0.041 0.000 1.218 88 L CA 0.558 55.430 54.840 0.054 0.000 0.878 88 L CB 0.025 42.122 42.059 0.063 0.000 1.127 88 L HN -0.203 8.092 8.230 0.108 0.000 0.492 89 R N 1.789 122.300 120.500 0.018 0.000 2.161 89 R HA -0.265 4.096 4.340 0.036 0.000 0.213 89 R C -0.847 175.474 176.300 0.034 0.000 1.055 89 R CA 2.350 58.466 56.100 0.026 0.000 0.996 89 R CB 0.447 30.755 30.300 0.013 0.000 0.901 89 R HN 0.577 8.851 8.270 0.007 0.000 0.456 90 Q N -4.392 115.406 119.800 -0.003 0.000 2.268 90 Q HA 0.453 4.998 4.340 -0.016 -0.214 0.266 90 Q C -1.376 174.549 176.000 -0.124 0.000 1.006 90 Q CA -1.840 53.945 55.803 -0.029 0.000 0.824 90 Q CB 2.702 31.449 28.738 0.014 0.000 1.306 90 Q HN -0.661 7.598 8.270 -0.017 0.000 0.424 91 I N 4.825 125.265 120.570 -0.215 0.000 2.352 91 I HA -0.040 4.109 4.170 -0.323 -0.172 0.290 91 I C -0.286 175.589 176.117 -0.403 0.000 1.036 91 I CA -0.091 60.998 61.300 -0.352 0.000 1.336 91 I CB 0.573 38.268 38.000 -0.508 0.000 1.407 91 I HN 0.056 8.149 8.210 -0.196 0.000 0.497 92 E N 8.758 128.740 120.200 -0.364 0.000 1.996 92 E HA 0.059 4.292 4.350 -0.415 -0.132 0.280 92 E C -1.203 175.093 176.600 -0.506 0.000 1.092 92 E CA -0.576 55.593 56.400 -0.385 0.000 0.862 92 E CB 0.119 29.674 29.700 -0.242 0.000 1.066 92 E HN 0.426 8.991 8.360 -0.309 -0.390 0.396 93 L N 5.346 126.075 121.223 -0.824 0.000 2.261 93 L HA 0.260 4.352 4.340 -0.662 -0.149 0.289 93 L C -1.312 175.190 176.870 -0.613 0.000 1.059 93 L CA -0.920 53.373 54.840 -0.913 0.000 0.816 93 L CB 0.276 41.436 42.059 -1.498 0.000 1.191 93 L HN 0.283 7.898 8.230 -1.026 0.000 0.431 94 A N 4.342 126.978 122.820 -0.307 0.000 2.290 94 A HA 0.558 4.989 4.320 -0.062 -0.148 0.310 94 A C -1.157 176.420 177.584 -0.013 0.000 1.202 94 A CA -1.401 50.571 52.037 -0.108 0.000 0.837 94 A CB 1.912 20.865 19.000 -0.078 0.000 1.139 94 A HN 0.340 8.313 8.150 -0.294 0.000 0.509 95 C N 3.310 122.674 119.300 0.106 0.000 2.423 95 C HA 0.195 4.733 4.460 0.130 0.000 0.378 95 C C -0.109 174.988 174.990 0.178 0.000 1.244 95 C CA -0.298 58.818 59.018 0.162 0.000 1.978 95 C CB 3.754 31.635 27.740 0.235 0.000 2.252 95 C HN 0.574 8.893 8.230 0.149 0.000 0.526 96 D N -0.280 120.230 120.400 0.184 0.000 2.103 96 D HA -0.199 4.524 4.640 0.139 0.000 0.199 96 D C -0.537 175.899 176.300 0.228 0.000 0.978 96 D CA 1.825 55.926 54.000 0.168 0.000 0.829 96 D CB 0.437 41.322 40.800 0.143 0.000 0.981 96 D HN 0.248 8.734 8.370 0.193 0.000 0.464 97 S N -3.503 112.321 115.700 0.206 0.000 2.651 97 S HA 0.181 4.854 4.470 0.339 0.000 0.279 97 S C -0.073 174.452 174.600 -0.124 0.000 1.148 97 S CA -2.348 55.933 58.200 0.134 0.000 0.837 97 S CB 1.866 65.105 63.200 0.065 0.000 1.138 97 S HN -0.723 7.689 8.310 0.171 0.000 0.478 98 Q N 3.433 122.904 119.800 -0.547 0.000 2.061 98 Q HA -0.350 3.667 4.340 -0.538 0.000 0.204 98 Q C 1.372 177.269 176.000 -0.172 0.000 0.984 98 Q CA 3.401 58.908 55.803 -0.493 0.000 0.846 98 Q CB -0.020 28.433 28.738 -0.474 0.000 0.902 98 Q HN 0.788 8.696 8.270 -0.603 0.000 0.421 99 E N -1.437 118.696 120.200 -0.111 0.000 2.136 99 E HA -0.442 3.871 4.350 -0.062 0.000 0.208 99 E C 2.344 178.929 176.600 -0.025 0.000 1.035 99 E CA 3.077 59.444 56.400 -0.055 0.000 0.838 99 E CB -0.762 28.919 29.700 -0.031 0.000 0.748 99 E HN 0.303 8.589 8.360 -0.124 0.000 0.459 100 D N -0.951 119.466 120.400 0.029 0.000 2.078 100 D HA -0.255 4.417 4.640 0.053 0.000 0.193 100 D C 2.354 178.769 176.300 0.192 0.000 0.990 100 D CA 3.709 57.784 54.000 0.126 0.000 0.827 100 D CB -0.181 40.763 40.800 0.240 0.000 0.975 100 D HN -0.688 7.694 8.370 0.025 0.003 0.451 101 V N 0.304 120.298 119.914 0.133 0.000 2.252 101 V HA -0.545 3.599 4.120 0.039 0.000 0.249 101 V C 1.659 177.732 176.094 -0.036 0.000 1.056 101 V CA 5.057 67.377 62.300 0.034 0.000 1.022 101 V CB -0.182 31.638 31.823 -0.005 0.000 0.641 101 V HN -0.824 7.421 8.190 0.092 0.000 0.445 102 D N -1.913 118.459 120.400 -0.047 0.000 2.133 102 D HA -0.398 4.204 4.640 -0.063 0.000 0.195 102 D C 2.506 178.774 176.300 -0.053 0.000 0.997 102 D CA 3.604 57.570 54.000 -0.057 0.000 0.840 102 D CB -0.271 40.493 40.800 -0.060 0.000 0.947 102 D HN 0.100 8.438 8.370 -0.053 0.000 0.452 103 S N 0.563 116.223 115.700 -0.066 0.000 2.338 103 S HA -0.288 4.109 4.470 -0.120 0.000 0.218 103 S C 2.236 176.753 174.600 -0.138 0.000 1.032 103 S CA 3.673 61.792 58.200 -0.135 0.000 0.999 103 S CB -0.012 63.056 63.200 -0.220 0.000 0.905 103 S HN -0.631 7.556 8.310 -0.050 0.092 0.439 104 W N 0.627 121.843 121.300 -0.140 0.000 2.305 104 W HA -0.478 4.067 4.660 -0.191 0.000 0.308 104 W C 2.161 178.636 176.519 -0.073 0.000 1.226 104 W CA 3.585 60.833 57.345 -0.163 0.000 1.253 104 W CB -0.087 29.260 29.460 -0.189 0.000 1.146 104 W HN 0.281 8.470 8.180 0.015 0.000 0.507 105 K N -2.281 118.191 120.400 0.120 0.000 1.973 105 K HA -0.457 4.004 4.320 0.236 0.000 0.212 105 K C 2.303 178.972 176.600 0.114 0.000 1.047 105 K CA 3.335 59.685 56.287 0.106 0.000 0.937 105 K CB -0.290 32.179 32.500 -0.051 0.000 0.721 105 K HN 0.003 8.265 8.250 0.030 0.006 0.440 106 A N -1.824 121.009 122.820 0.022 0.000 1.997 106 A HA -0.309 4.018 4.320 0.012 0.000 0.221 106 A C 2.478 180.058 177.584 -0.005 0.000 1.172 106 A CA 2.812 54.848 52.037 -0.001 0.000 0.645 106 A CB -0.969 18.009 19.000 -0.036 0.000 0.813 106 A HN -0.334 7.811 8.150 -0.007 0.000 0.454 107 S N -0.893 114.780 115.700 -0.044 0.000 2.368 107 S HA -0.325 4.079 4.470 -0.109 0.000 0.224 107 S C 1.827 176.387 174.600 -0.067 0.000 1.029 107 S CA 3.869 61.999 58.200 -0.117 0.000 0.988 107 S CB 0.025 63.067 63.200 -0.262 0.000 0.838 107 S HN 0.000 8.167 8.310 -0.046 0.116 0.462 108 F N 1.556 121.519 119.950 0.021 0.000 2.095 108 F HA -0.363 4.200 4.527 0.061 0.000 0.298 108 F C 1.633 177.438 175.800 0.008 0.000 1.104 108 F CA 3.611 61.631 58.000 0.033 0.000 1.232 108 F CB -0.159 38.855 39.000 0.024 0.000 0.987 108 F HN -0.618 7.686 8.300 0.158 0.091 0.475 109 L N -2.426 118.908 121.223 0.185 0.000 2.043 109 L HA -0.323 4.244 4.340 0.094 -0.170 0.212 109 L C 2.040 178.947 176.870 0.062 0.000 1.075 109 L CA 3.405 58.302 54.840 0.095 0.000 0.752 109 L CB -0.452 41.639 42.059 0.054 0.000 0.891 109 L HN -0.550 7.795 8.230 0.190 0.000 0.432 110 R N -3.164 117.359 120.500 0.038 0.000 2.105 110 R HA -0.264 4.083 4.340 0.012 0.000 0.239 110 R C 0.988 177.303 176.300 0.025 0.000 1.135 110 R CA 2.284 58.392 56.100 0.014 0.000 0.967 110 R CB -0.132 30.159 30.300 -0.015 0.000 0.861 110 R HN -0.543 7.742 8.270 0.033 0.005 0.442 111 A N -4.122 118.724 122.820 0.043 0.000 1.969 111 A HA -0.063 4.278 4.320 0.034 0.000 0.218 111 A C 0.611 178.236 177.584 0.069 0.000 1.169 111 A CA 0.948 53.019 52.037 0.056 0.000 0.635 111 A CB 0.681 19.729 19.000 0.081 0.000 0.810 111 A HN -0.374 7.692 8.150 0.051 0.114 0.445 112 G N -2.718 106.130 108.800 0.079 0.000 2.192 112 G HA2 -0.126 3.862 3.960 0.047 0.000 0.152 112 G HA3 -0.126 3.867 3.960 0.055 0.000 0.152 112 G C -1.453 173.486 174.900 0.065 0.000 1.057 112 G CA -0.523 44.614 45.100 0.062 0.000 0.748 112 G HN -0.422 7.795 8.290 0.093 0.129 0.488 113 V N 0.000 119.966 119.914 0.087 0.000 2.409 113 V HA 0.000 4.130 4.120 0.017 0.000 0.244 113 V CA 0.000 62.330 62.300 0.050 0.000 1.235 113 V CB 0.000 31.868 31.823 0.075 0.000 1.184 113 V HN 0.000 8.257 8.190 0.111 0.000 0.556