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 3nex_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.001 174.990 0.019 0.000 1.270 10 C CA 0.000 59.038 59.018 0.033 0.000 1.963 10 C CB 0.000 27.782 27.740 0.069 0.000 2.134 11 P HA 0.075 4.495 4.420 0.000 0.000 0.225 11 P C -0.188 177.097 177.300 -0.025 0.000 1.156 11 P CA 0.604 63.734 63.100 0.049 0.000 0.787 11 P CB 0.319 32.066 31.700 0.079 0.000 0.802 12 L N -0.826 120.296 121.223 -0.169 0.000 2.476 12 L HA 0.589 4.920 4.340 -0.016 0.000 0.269 12 L C -1.227 175.551 176.870 -0.154 0.000 0.965 12 L CA -0.667 54.057 54.840 -0.193 0.000 0.845 12 L CB 1.858 43.643 42.059 -0.458 0.000 1.259 12 L HN -0.236 7.994 8.230 0.000 0.000 0.403 13 M N 5.153 124.669 119.600 -0.141 0.000 2.518 13 M HA 0.671 5.142 4.480 -0.016 0.000 0.300 13 M C -1.915 174.265 176.300 -0.200 0.000 1.175 13 M CA -0.631 54.526 55.300 -0.238 0.000 0.890 13 M CB 2.320 34.746 32.600 -0.291 0.000 1.710 13 M HN 0.377 8.667 8.290 0.000 0.000 0.453 14 V N 3.760 123.536 119.914 -0.231 0.000 2.540 14 V HA 0.540 4.650 4.120 -0.016 0.000 0.302 14 V C -0.849 175.139 176.094 -0.176 0.000 1.035 14 V CA -0.802 61.397 62.300 -0.168 0.000 0.873 14 V CB 2.034 33.776 31.823 -0.136 0.000 0.992 14 V HN 0.843 9.033 8.190 0.000 0.000 0.428 15 K N 3.672 123.992 120.400 -0.133 0.000 2.376 15 K HA 0.764 5.074 4.320 -0.016 0.000 0.257 15 K C -1.607 174.933 176.600 -0.100 0.000 0.939 15 K CA -0.366 55.855 56.287 -0.110 0.000 0.809 15 K CB 1.937 34.387 32.500 -0.083 0.000 1.121 15 K HN 0.449 8.699 8.250 0.000 0.000 0.425 16 V N 5.763 125.608 119.914 -0.115 0.000 2.540 16 V HA 0.520 4.631 4.120 -0.016 0.000 0.302 16 V C -0.559 175.457 176.094 -0.129 0.000 1.035 16 V CA -0.862 61.354 62.300 -0.141 0.000 0.873 16 V CB 1.341 33.031 31.823 -0.220 0.000 0.992 16 V HN 0.690 8.880 8.190 0.000 0.000 0.428 17 L N 2.927 124.094 121.223 -0.093 0.000 2.319 17 L HA 0.686 5.017 4.340 -0.016 0.000 0.267 17 L C -0.755 176.091 176.870 -0.039 0.000 1.011 17 L CA -0.615 54.194 54.840 -0.052 0.000 0.818 17 L CB 2.188 44.246 42.059 -0.003 0.000 1.316 17 L HN 0.567 8.797 8.230 0.000 0.000 0.432 18 D N 0.746 121.158 120.400 0.018 0.000 2.414 18 D HA 0.382 5.012 4.640 -0.016 0.000 0.232 18 D C 0.256 176.672 176.300 0.193 0.000 1.070 18 D CA -0.391 53.682 54.000 0.122 0.000 0.839 18 D CB 2.239 43.126 40.800 0.145 0.000 1.079 18 D HN 0.594 8.964 8.370 0.000 0.000 0.521 19 A N 3.224 126.199 122.820 0.258 0.000 2.208 19 A HA 0.067 4.378 4.320 -0.016 0.000 0.209 19 A C 1.766 179.472 177.584 0.202 0.000 1.161 19 A CA 0.408 52.564 52.037 0.199 0.000 0.782 19 A CB 0.200 19.308 19.000 0.180 0.000 0.816 19 A HN 0.468 8.618 8.150 0.000 0.000 0.477 20 V N -0.618 119.473 119.914 0.296 0.000 2.500 20 V HA -0.053 4.057 4.120 -0.016 0.000 0.243 20 V C 2.360 178.569 176.094 0.192 0.000 1.039 20 V CA 1.599 64.044 62.300 0.242 0.000 1.053 20 V CB -0.489 31.535 31.823 0.336 0.000 0.695 20 V HN 0.504 8.694 8.190 0.000 0.000 0.463 21 R N -0.005 120.621 120.500 0.210 0.000 2.254 21 R HA 0.273 4.603 4.340 -0.016 0.000 0.195 21 R C 1.360 177.724 176.300 0.107 0.000 0.957 21 R CA 0.647 56.834 56.100 0.144 0.000 1.024 21 R CB 0.306 30.692 30.300 0.144 0.000 0.952 21 R HN 0.539 8.809 8.270 0.000 0.000 0.484 22 G N 1.893 110.759 108.800 0.110 0.000 2.289 22 G HA2 -0.273 3.677 3.960 -0.016 0.000 0.280 22 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.280 22 G C -0.204 174.734 174.900 0.063 0.000 1.089 22 G CA 0.479 45.626 45.100 0.078 0.000 0.939 22 G HN 0.442 8.732 8.290 0.000 0.000 0.499 23 S N -1.350 114.391 115.700 0.067 0.000 2.625 23 S HA 0.886 5.346 4.470 -0.016 0.000 0.271 23 S C -2.916 171.703 174.600 0.033 0.000 1.161 23 S CA -1.008 57.222 58.200 0.050 0.000 0.820 23 S CB 3.105 66.341 63.200 0.061 0.000 1.137 23 S HN 0.311 8.621 8.310 0.000 0.000 0.470 24 P HA 0.270 4.690 4.420 0.000 0.000 0.268 24 P C -0.703 176.582 177.300 -0.026 0.000 1.208 24 P CA 0.002 63.093 63.100 -0.014 0.000 0.777 24 P CB 0.216 31.910 31.700 -0.010 0.000 0.875 25 A N 4.761 127.508 122.820 -0.122 0.000 2.316 25 A HA 0.436 4.746 4.320 -0.016 0.000 0.311 25 A C 0.526 178.016 177.584 -0.158 0.000 1.339 25 A CA -0.539 51.343 52.037 -0.258 0.000 0.960 25 A CB -0.621 17.947 19.000 -0.721 0.000 1.152 25 A HN 0.534 8.684 8.150 0.000 0.000 0.547 26 I N 0.511 121.102 120.570 0.036 0.000 2.498 26 I HA 0.442 4.602 4.170 -0.016 0.000 0.301 26 I C -0.005 176.154 176.117 0.069 0.000 0.984 26 I CA -0.755 60.562 61.300 0.029 0.000 1.204 26 I CB 0.767 38.788 38.000 0.035 0.000 1.362 26 I HN 0.710 8.920 8.210 0.000 0.000 0.471 27 N N 2.362 121.072 118.700 0.017 0.000 2.754 27 N HA -0.125 4.606 4.740 -0.016 0.000 0.248 27 N C -0.549 174.978 175.510 0.030 0.000 1.093 27 N CA 0.642 53.704 53.050 0.019 0.000 0.699 27 N CB -1.605 36.899 38.487 0.029 0.000 1.016 27 N HN 0.546 8.926 8.380 0.000 0.000 0.552 28 V N 0.531 120.425 119.914 -0.034 0.000 2.427 28 V HA 0.490 4.600 4.120 -0.016 0.000 0.268 28 V C 1.147 177.199 176.094 -0.070 0.000 1.046 28 V CA -0.560 61.693 62.300 -0.079 0.000 0.970 28 V CB 1.178 32.850 31.823 -0.251 0.000 1.001 28 V HN 0.391 8.581 8.190 0.000 0.000 0.476 29 A N 7.728 130.529 122.820 -0.032 0.000 2.371 29 A HA 0.852 5.163 4.320 -0.016 0.000 0.257 29 A C -0.098 177.463 177.584 -0.037 0.000 1.089 29 A CA -0.336 51.678 52.037 -0.038 0.000 0.794 29 A CB 0.438 19.444 19.000 0.011 0.000 1.029 29 A HN 1.057 9.207 8.150 0.000 0.000 0.488 30 M N 1.690 121.237 119.600 -0.089 0.000 2.520 30 M HA 0.554 5.025 4.480 -0.016 0.000 0.280 30 M C -1.687 174.509 176.300 -0.174 0.000 1.232 30 M CA -0.560 54.711 55.300 -0.048 0.000 0.892 30 M CB 1.933 34.495 32.600 -0.063 0.000 1.728 30 M HN 0.681 8.972 8.290 0.000 0.000 0.475 31 H N 0.774 119.802 119.070 -0.070 0.000 2.572 31 H HA 0.723 5.269 4.556 -0.017 0.000 0.359 31 H C -1.216 174.010 175.328 -0.170 0.000 1.134 31 H CA -0.793 55.146 56.048 -0.182 0.000 1.187 31 H CB 2.905 32.483 29.762 -0.306 0.000 1.597 31 H HN 0.582 8.862 8.280 0.000 0.000 0.524 32 V N 3.840 123.680 119.914 -0.123 0.000 2.513 32 V HA 0.334 4.445 4.120 -0.016 0.000 0.299 32 V C -0.651 175.407 176.094 -0.059 0.000 1.035 32 V CA -0.615 61.724 62.300 0.066 0.000 0.889 32 V CB 1.017 32.993 31.823 0.255 0.000 0.988 32 V HN 0.455 8.645 8.190 0.000 0.000 0.440 33 F N 2.441 122.505 119.950 0.190 0.000 2.577 33 F HA 0.707 5.225 4.527 -0.016 0.000 0.318 33 F C 0.141 176.028 175.800 0.145 0.000 1.065 33 F CA -0.851 57.277 58.000 0.214 0.000 0.929 33 F CB 1.867 40.975 39.000 0.179 0.000 1.237 33 F HN 0.312 8.612 8.300 0.000 0.000 0.468 34 R N 1.810 122.455 120.500 0.243 0.000 2.514 34 R HA 0.391 4.721 4.340 -0.016 0.000 0.301 34 R C -0.813 175.475 176.300 -0.020 0.000 0.962 34 R CA -0.890 55.100 56.100 -0.183 0.000 0.882 34 R CB 1.542 31.539 30.300 -0.504 0.000 1.143 34 R HN 0.744 9.014 8.270 0.000 0.000 0.452 35 K N 2.523 122.766 120.400 -0.261 0.000 2.379 35 K HA 0.231 4.541 4.320 -0.016 0.000 0.284 35 K C -0.558 175.814 176.600 -0.381 0.000 1.044 35 K CA -0.097 55.829 56.287 -0.601 0.000 0.974 35 K CB 1.031 32.999 32.500 -0.885 0.000 0.962 35 K HN 0.662 8.912 8.250 0.000 0.000 0.474 36 A N 3.232 125.861 122.820 -0.319 0.000 2.259 36 A HA 0.452 4.762 4.320 -0.016 0.000 0.278 36 A C 1.050 178.507 177.584 -0.211 0.000 1.107 36 A CA 0.297 52.212 52.037 -0.203 0.000 0.828 36 A CB 0.598 19.522 19.000 -0.126 0.000 1.111 36 A HN 0.926 9.076 8.150 0.000 0.000 0.498 37 A N -0.063 122.669 122.820 -0.146 0.000 2.019 37 A HA -0.101 4.209 4.320 -0.016 0.000 0.219 37 A C 1.234 178.741 177.584 -0.128 0.000 1.164 37 A CA 2.012 53.972 52.037 -0.128 0.000 0.644 37 A CB -0.653 18.294 19.000 -0.089 0.000 0.805 37 A HN 0.863 9.013 8.150 0.000 0.000 0.449 38 D N -2.061 118.264 120.400 -0.126 0.000 2.319 38 D HA 0.094 4.724 4.640 -0.016 0.000 0.230 38 D C -0.170 176.035 176.300 -0.158 0.000 1.094 38 D CA 0.524 54.454 54.000 -0.116 0.000 0.856 38 D CB -0.215 40.534 40.800 -0.084 0.000 0.915 38 D HN 0.294 8.664 8.370 0.000 0.000 0.517 39 D N -0.675 119.586 120.400 -0.231 0.000 2.946 39 D HA -0.160 4.471 4.640 -0.016 0.000 0.202 39 D C 0.008 176.050 176.300 -0.430 0.000 1.068 39 D CA 1.493 55.294 54.000 -0.331 0.000 1.011 39 D CB -1.893 38.766 40.800 -0.235 0.000 1.105 39 D HN 0.586 8.956 8.370 0.000 0.000 0.425 40 T N -2.812 111.550 114.554 -0.320 0.000 2.849 40 T HA 0.410 4.750 4.350 -0.016 0.000 0.284 40 T C 0.235 174.711 174.700 -0.374 0.000 1.004 40 T CA -0.510 61.425 62.100 -0.276 0.000 1.021 40 T CB 0.992 69.806 68.868 -0.089 0.000 1.013 40 T HN 0.163 8.403 8.240 0.000 0.000 0.527 41 W N 0.910 122.178 121.300 -0.054 0.000 2.335 41 W HA 0.416 5.066 4.660 -0.016 0.000 0.307 41 W C 0.355 176.967 176.519 0.154 0.000 1.117 41 W CA -0.725 56.610 57.345 -0.018 0.000 1.228 41 W CB 0.713 30.027 29.460 -0.243 0.000 1.240 41 W HN 0.659 8.839 8.180 0.000 0.000 0.468 42 E N 5.926 126.368 120.200 0.403 0.000 2.081 42 E HA 0.174 4.514 4.350 -0.016 0.000 0.281 42 E C -2.030 174.819 176.600 0.415 0.000 0.986 42 E CA -1.953 54.648 56.400 0.334 0.000 0.796 42 E CB 1.037 30.844 29.700 0.177 0.000 1.085 42 E HN -0.008 8.352 8.360 0.000 0.000 0.398 43 P HA -0.044 4.376 4.420 0.000 0.000 0.269 43 P C -0.576 176.777 177.300 0.089 0.000 1.209 43 P CA 0.276 63.318 63.100 -0.097 0.000 0.776 43 P CB 0.637 32.201 31.700 -0.227 0.000 0.876 44 F N 1.596 121.475 119.950 -0.118 0.000 2.897 44 F HA 0.563 5.081 4.527 -0.016 0.000 0.364 44 F C -0.595 175.189 175.800 -0.028 0.000 0.940 44 F CA 0.397 58.394 58.000 -0.004 0.000 1.106 44 F CB 0.691 39.753 39.000 0.103 0.000 1.034 44 F HN 0.542 8.842 8.300 0.000 0.000 0.583 45 A N 0.238 122.989 122.820 -0.114 0.000 2.549 45 A HA 0.636 4.946 4.320 -0.016 0.000 0.291 45 A C -1.063 176.407 177.584 -0.190 0.000 1.034 45 A CA 0.039 51.951 52.037 -0.209 0.000 0.655 45 A CB 0.308 19.156 19.000 -0.254 0.000 1.299 45 A HN 0.826 8.976 8.150 0.000 0.000 0.427 46 S N -0.723 114.829 115.700 -0.246 0.000 2.611 46 S HA 0.988 5.449 4.470 -0.016 0.000 0.268 46 S C -0.202 174.234 174.600 -0.273 0.000 1.156 46 S CA 0.179 58.157 58.200 -0.370 0.000 0.817 46 S CB 1.022 63.754 63.200 -0.781 0.000 1.122 46 S HN 2.775 11.085 8.310 0.000 0.000 0.466 47 G N 0.118 108.755 108.800 -0.272 0.000 2.430 47 G HA2 0.612 4.562 3.960 -0.016 0.000 0.300 47 G HA3 0.612 4.562 3.960 -0.016 0.000 0.300 47 G C -2.246 172.566 174.900 -0.147 0.000 1.330 47 G CA -0.576 44.420 45.100 -0.174 0.000 0.813 47 G HN 1.064 9.354 8.290 0.000 0.000 0.487 48 K N -1.047 119.294 120.400 -0.099 0.000 2.426 48 K HA 0.728 5.039 4.320 -0.016 0.000 0.251 48 K C -0.015 176.546 176.600 -0.065 0.000 0.941 48 K CA -0.550 55.691 56.287 -0.078 0.000 0.808 48 K CB 1.925 34.393 32.500 -0.054 0.000 1.265 48 K HN 0.803 9.053 8.250 0.000 0.000 0.432 49 T N -0.249 114.262 114.554 -0.071 0.000 2.932 49 T HA 0.081 4.421 4.350 -0.016 0.000 0.312 49 T C 0.737 175.416 174.700 -0.034 0.000 1.071 49 T CA -0.351 61.710 62.100 -0.065 0.000 1.128 49 T CB 0.651 69.461 68.868 -0.096 0.000 0.984 49 T HN 0.728 8.968 8.240 0.000 0.000 0.549 50 S N 1.540 117.231 115.700 -0.015 0.000 2.640 50 S HA 0.183 4.643 4.470 -0.016 0.000 0.262 50 S C 1.071 175.669 174.600 -0.003 0.000 1.232 50 S CA -0.689 57.510 58.200 -0.000 0.000 0.988 50 S CB 0.206 63.419 63.200 0.022 0.000 1.034 50 S HN 0.798 9.108 8.310 0.000 0.000 0.569 51 E N 0.355 120.556 120.200 0.002 0.000 2.401 51 E HA -0.090 4.251 4.350 -0.016 0.000 0.199 51 E C 1.335 177.938 176.600 0.005 0.000 1.023 51 E CA 1.119 57.522 56.400 0.004 0.000 0.859 51 E CB -0.160 29.542 29.700 0.004 0.000 0.780 51 E HN 0.743 9.103 8.360 0.000 0.000 0.523 52 S N -1.500 114.204 115.700 0.006 0.000 2.572 52 S HA 0.282 4.742 4.470 -0.016 0.000 0.228 52 S C 1.295 175.892 174.600 -0.004 0.000 0.963 52 S CA 0.082 58.287 58.200 0.008 0.000 0.939 52 S CB 0.826 64.038 63.200 0.020 0.000 0.804 52 S HN 0.273 8.583 8.310 0.000 0.000 0.480 53 G N 0.709 109.496 108.800 -0.021 0.000 2.143 53 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.248 53 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.248 53 G C -0.335 174.525 174.900 -0.067 0.000 0.991 53 G CA 0.194 45.260 45.100 -0.057 0.000 0.689 53 G HN 0.619 8.909 8.290 0.000 0.000 0.522 54 E N -0.957 119.222 120.200 -0.034 0.000 2.195 54 E HA 0.690 5.030 4.350 -0.016 0.000 0.271 54 E C -0.855 175.707 176.600 -0.062 0.000 0.923 54 E CA -1.048 55.315 56.400 -0.062 0.000 0.790 54 E CB 2.216 31.946 29.700 0.050 0.000 1.155 54 E HN 0.159 8.519 8.360 0.000 0.000 0.402 55 L N 3.366 124.482 121.223 -0.179 0.000 2.372 55 L HA 0.349 4.679 4.340 -0.016 0.000 0.274 55 L C -1.269 175.447 176.870 -0.257 0.000 0.988 55 L CA -0.281 54.479 54.840 -0.134 0.000 0.833 55 L CB 0.883 42.868 42.059 -0.122 0.000 1.236 55 L HN 0.596 8.826 8.230 0.000 0.000 0.410 56 H N 3.012 122.042 119.070 -0.067 0.000 2.737 56 H HA 0.557 5.104 4.556 -0.016 0.000 0.358 56 H C 0.551 175.835 175.328 -0.074 0.000 1.187 56 H CA -0.225 55.784 56.048 -0.065 0.000 1.221 56 H CB 2.037 31.767 29.762 -0.053 0.000 1.799 56 H HN 0.772 9.052 8.280 0.000 0.000 0.568 57 G N 0.787 109.622 108.800 0.059 0.000 2.160 57 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.251 57 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.251 57 G C 0.935 175.801 174.900 -0.057 0.000 1.008 57 G CA 0.587 45.685 45.100 -0.003 0.000 0.724 57 G HN 0.504 8.794 8.290 0.000 0.000 0.514 58 L N -1.075 120.099 121.223 -0.081 0.000 2.156 58 L HA 0.229 4.559 4.340 -0.016 0.000 0.208 58 L C 1.675 178.466 176.870 -0.132 0.000 1.095 58 L CA 1.821 56.596 54.840 -0.109 0.000 0.770 58 L CB 0.056 42.060 42.059 -0.092 0.000 0.914 58 L HN 0.447 8.677 8.230 0.000 0.000 0.439 59 T N -2.055 112.434 114.554 -0.109 0.000 2.731 59 T HA 0.434 4.775 4.350 -0.016 0.000 0.300 59 T C -0.823 173.862 174.700 -0.025 0.000 1.283 59 T CA -0.307 61.757 62.100 -0.061 0.000 1.005 59 T CB 1.715 70.628 68.868 0.075 0.000 1.420 59 T HN 0.144 8.384 8.240 0.000 0.000 0.503 60 T N -0.713 113.873 114.554 0.054 0.000 2.942 60 T HA 0.547 4.887 4.350 -0.016 0.000 0.289 60 T C 0.943 175.734 174.700 0.151 0.000 1.044 60 T CA -0.662 61.481 62.100 0.071 0.000 1.023 60 T CB 1.603 70.506 68.868 0.060 0.000 1.123 60 T HN 0.649 8.889 8.240 0.000 0.000 0.512 61 E N 0.494 120.776 120.200 0.137 0.000 2.058 61 E HA -0.199 4.141 4.350 -0.016 0.000 0.194 61 E C 1.780 178.492 176.600 0.185 0.000 0.997 61 E CA 1.630 58.138 56.400 0.179 0.000 0.801 61 E CB -0.098 29.676 29.700 0.123 0.000 0.746 61 E HN 0.734 9.094 8.360 0.000 0.000 0.450 62 E N 0.669 120.953 120.200 0.139 0.000 2.150 62 E HA -0.187 4.153 4.350 -0.016 0.000 0.193 62 E C 1.837 178.534 176.600 0.162 0.000 0.985 62 E CA 1.042 57.517 56.400 0.124 0.000 0.814 62 E CB -0.021 29.732 29.700 0.088 0.000 0.752 62 E HN 0.307 8.667 8.360 0.000 0.000 0.466 63 E N -0.461 119.863 120.200 0.208 0.000 2.230 63 E HA -0.091 4.249 4.350 -0.016 0.000 0.192 63 E C 0.034 176.885 176.600 0.418 0.000 0.987 63 E CA -0.006 56.561 56.400 0.278 0.000 0.841 63 E CB 0.066 29.921 29.700 0.258 0.000 0.783 63 E HN 0.167 8.527 8.360 0.000 0.000 0.481 64 F N 3.595 123.665 119.950 0.200 0.000 2.659 64 F HA 0.152 4.669 4.527 -0.017 0.000 0.360 64 F C 0.038 175.913 175.800 0.126 0.000 1.218 64 F CA -1.170 56.917 58.000 0.145 0.000 1.317 64 F CB -0.450 38.591 39.000 0.069 0.000 1.697 64 F HN -0.183 8.117 8.300 0.000 0.000 0.637 65 V N 0.341 120.316 119.914 0.102 0.000 3.385 65 V HA 0.309 4.419 4.120 -0.016 0.000 0.301 65 V C 0.459 176.501 176.094 -0.086 0.000 1.082 65 V CA -1.132 61.172 62.300 0.005 0.000 1.085 65 V CB 0.507 32.362 31.823 0.052 0.000 1.152 65 V HN 0.418 8.608 8.190 0.000 0.000 0.465 66 E N 1.007 121.164 120.200 -0.072 0.000 2.465 66 E HA 0.478 4.818 4.350 -0.016 0.000 0.260 66 E C 0.325 176.878 176.600 -0.078 0.000 0.980 66 E CA 0.936 57.293 56.400 -0.071 0.000 0.927 66 E CB 0.513 30.186 29.700 -0.045 0.000 0.934 66 E HN 1.145 9.505 8.360 0.000 0.000 0.459 67 G N 2.115 110.858 108.800 -0.096 0.000 2.320 67 G HA2 0.279 4.230 3.960 -0.016 0.000 0.296 67 G HA3 0.279 4.230 3.960 -0.016 0.000 0.296 67 G C -1.330 173.386 174.900 -0.306 0.000 1.306 67 G CA -1.041 43.906 45.100 -0.256 0.000 0.836 67 G HN 0.388 8.678 8.290 0.000 0.000 0.517 68 I N 0.650 120.978 120.570 -0.404 0.000 2.336 68 I HA 0.467 4.627 4.170 -0.016 0.000 0.292 68 I C -0.915 174.945 176.117 -0.428 0.000 0.991 68 I CA -0.607 60.517 61.300 -0.293 0.000 1.227 68 I CB 1.243 39.159 38.000 -0.140 0.000 1.366 68 I HN 0.373 8.583 8.210 0.000 0.000 0.466 69 Y N 4.817 124.903 120.300 -0.357 0.000 2.468 69 Y HA 0.509 5.049 4.550 -0.017 0.000 0.342 69 Y C -0.060 175.683 175.900 -0.262 0.000 1.021 69 Y CA -0.810 57.084 58.100 -0.342 0.000 1.079 69 Y CB 1.973 40.005 38.460 -0.713 0.000 1.226 69 Y HN 0.403 8.683 8.280 0.000 0.000 0.460 70 K N 1.852 122.261 120.400 0.015 0.000 2.397 70 K HA 0.728 5.038 4.320 -0.016 0.000 0.253 70 K C -2.036 174.643 176.600 0.131 0.000 0.932 70 K CA -0.637 55.554 56.287 -0.160 0.000 0.795 70 K CB 1.403 33.343 32.500 -0.933 0.000 1.159 70 K HN 0.515 8.765 8.250 0.000 0.000 0.424 71 V N 3.712 123.712 119.914 0.142 0.000 2.370 71 V HA 0.270 4.380 4.120 -0.016 0.000 0.283 71 V C -0.483 175.646 176.094 0.057 0.000 1.023 71 V CA -0.665 61.721 62.300 0.144 0.000 0.857 71 V CB 1.204 33.105 31.823 0.131 0.000 0.985 71 V HN 0.829 9.019 8.190 0.000 0.000 0.443 72 E N 5.084 125.341 120.200 0.095 0.000 2.092 72 E HA 0.503 4.843 4.350 -0.016 0.000 0.271 72 E C -1.034 175.562 176.600 -0.006 0.000 0.919 72 E CA -0.490 55.898 56.400 -0.020 0.000 0.760 72 E CB 1.001 30.674 29.700 -0.046 0.000 1.106 72 E HN 0.661 9.021 8.360 0.000 0.000 0.408 73 I N 3.666 124.207 120.570 -0.049 0.000 2.321 73 I HA 0.112 4.272 4.170 -0.016 0.000 0.291 73 I C 0.064 176.174 176.117 -0.011 0.000 0.998 73 I CA -0.651 60.615 61.300 -0.058 0.000 1.227 73 I CB 1.165 39.082 38.000 -0.139 0.000 1.368 73 I HN 0.474 8.684 8.210 0.000 0.000 0.466 74 D N 5.171 125.581 120.400 0.017 0.000 2.545 74 D HA -0.004 4.626 4.640 -0.016 0.000 0.227 74 D C 1.503 177.833 176.300 0.050 0.000 1.150 74 D CA -0.041 53.998 54.000 0.065 0.000 1.046 74 D CB 0.523 41.370 40.800 0.079 0.000 1.098 74 D HN 0.673 9.043 8.370 0.000 0.000 0.502 75 T N -0.309 114.279 114.554 0.057 0.000 2.904 75 T HA -0.142 4.198 4.350 -0.016 0.000 0.267 75 T C 1.793 176.620 174.700 0.212 0.000 1.059 75 T CA 0.740 62.880 62.100 0.067 0.000 1.137 75 T CB 0.031 68.967 68.868 0.113 0.000 0.879 75 T HN 0.261 8.501 8.240 0.000 0.000 0.467 76 K N 1.116 121.648 120.400 0.220 0.000 2.026 76 K HA -0.068 4.242 4.320 -0.016 0.000 0.208 76 K C 2.534 179.248 176.600 0.190 0.000 1.048 76 K CA 1.485 57.913 56.287 0.235 0.000 0.929 76 K CB -0.329 32.257 32.500 0.144 0.000 0.713 76 K HN 0.330 8.580 8.250 0.000 0.000 0.439 77 S N 0.014 115.793 115.700 0.131 0.000 2.382 77 S HA -0.170 4.291 4.470 -0.016 0.000 0.228 77 S C 1.556 176.199 174.600 0.073 0.000 1.027 77 S CA 1.214 59.469 58.200 0.092 0.000 0.991 77 S CB -0.450 62.794 63.200 0.074 0.000 0.823 77 S HN 0.428 8.738 8.310 0.000 0.000 0.469 78 Y N 0.876 121.125 120.300 -0.086 0.000 2.114 78 Y HA -0.199 4.341 4.550 -0.017 0.000 0.284 78 Y C 1.877 177.660 175.900 -0.195 0.000 1.143 78 Y CA 1.428 59.393 58.100 -0.225 0.000 1.135 78 Y CB -0.572 37.633 38.460 -0.425 0.000 0.980 78 Y HN 0.277 8.557 8.280 0.000 0.000 0.499 79 W N 0.753 122.098 121.300 0.076 0.000 2.388 79 W HA -0.116 4.536 4.660 -0.013 0.000 0.294 79 W C 2.391 178.882 176.519 -0.046 0.000 1.212 79 W CA 1.218 58.560 57.345 -0.005 0.000 1.271 79 W CB -0.195 29.334 29.460 0.114 0.000 1.126 79 W HN -0.082 8.098 8.180 0.000 0.000 0.535 80 K N 0.205 120.719 120.400 0.189 0.000 2.103 80 K HA -0.149 4.161 4.320 -0.016 0.000 0.207 80 K C 2.229 178.848 176.600 0.031 0.000 1.048 80 K CA 1.476 57.825 56.287 0.104 0.000 0.930 80 K CB -0.534 32.017 32.500 0.085 0.000 0.716 80 K HN 0.118 8.368 8.250 0.000 0.000 0.444 81 A N 0.881 123.679 122.820 -0.037 0.000 2.015 81 A HA -0.072 4.238 4.320 -0.016 0.000 0.219 81 A C 1.832 179.357 177.584 -0.099 0.000 1.163 81 A CA 1.093 53.082 52.037 -0.080 0.000 0.646 81 A CB -0.327 18.597 19.000 -0.126 0.000 0.806 81 A HN 0.184 8.334 8.150 0.000 0.000 0.448 82 L N -1.295 119.860 121.223 -0.114 0.000 2.592 82 L HA 0.208 4.538 4.340 -0.016 0.000 0.227 82 L C 1.513 178.405 176.870 0.037 0.000 1.127 82 L CA 0.446 55.250 54.840 -0.060 0.000 0.884 82 L CB -0.137 41.873 42.059 -0.081 0.000 1.065 82 L HN 0.547 8.777 8.230 0.000 0.000 0.457 83 G N 1.443 110.273 108.800 0.051 0.000 2.176 83 G HA2 -0.282 3.669 3.960 -0.016 0.000 0.252 83 G HA3 -0.282 3.669 3.960 -0.016 0.000 0.252 83 G C -0.013 174.939 174.900 0.087 0.000 1.024 83 G CA 0.024 45.160 45.100 0.060 0.000 0.755 83 G HN 0.327 8.617 8.290 0.000 0.000 0.507 84 I N 0.813 121.468 120.570 0.142 0.000 2.433 84 I HA 0.336 4.496 4.170 -0.016 0.000 0.292 84 I C 0.421 176.611 176.117 0.122 0.000 1.001 84 I CA -0.801 60.576 61.300 0.129 0.000 1.119 84 I CB 2.051 40.161 38.000 0.184 0.000 1.289 84 I HN 0.042 8.252 8.210 0.000 0.000 0.438 85 S N 7.869 123.615 115.700 0.077 0.000 2.488 85 S HA 0.259 4.719 4.470 -0.016 0.000 0.278 85 S C -2.201 172.449 174.600 0.083 0.000 1.259 85 S CA -0.718 57.542 58.200 0.099 0.000 1.061 85 S CB 0.171 63.447 63.200 0.125 0.000 0.910 85 S HN 0.408 8.718 8.310 0.000 0.000 0.491 86 P HA 0.387 4.807 4.420 0.000 0.000 0.287 86 P C 0.262 177.407 177.300 -0.258 0.000 1.290 86 P CA -0.815 62.229 63.100 -0.094 0.000 0.889 86 P CB 0.998 32.769 31.700 0.119 0.000 1.190 87 F N 1.031 120.527 119.950 -0.757 0.000 2.188 87 F HA 0.118 4.644 4.527 -0.002 0.000 0.289 87 F C 0.820 176.307 175.800 -0.523 0.000 1.082 87 F CA 0.980 58.387 58.000 -0.988 0.000 1.282 87 F CB -0.733 37.333 39.000 -1.558 0.000 1.060 87 F HN 0.285 8.585 8.300 0.000 0.000 0.493 88 H N 0.680 119.604 119.070 -0.243 0.000 2.551 88 H HA 0.160 4.705 4.556 -0.019 0.000 0.358 88 H C 1.255 176.457 175.328 -0.209 0.000 1.151 88 H CA -0.003 55.894 56.048 -0.252 0.000 1.374 88 H CB 0.654 30.449 29.762 0.055 0.000 1.473 88 H HN 0.078 8.358 8.280 0.000 0.000 0.574 89 E N 1.396 121.486 120.200 -0.183 0.000 2.107 89 E HA -0.069 4.271 4.350 -0.016 0.000 0.191 89 E C 0.354 176.928 176.600 -0.042 0.000 0.982 89 E CA 1.148 57.449 56.400 -0.166 0.000 0.809 89 E CB 0.152 29.673 29.700 -0.298 0.000 0.756 89 E HN 0.775 9.135 8.360 0.000 0.000 0.459 90 H N -3.329 115.773 119.070 0.054 0.000 2.917 90 H HA 0.638 5.185 4.556 -0.015 0.000 0.299 90 H C -1.402 173.866 175.328 -0.099 0.000 1.418 90 H CA -0.855 55.188 56.048 -0.008 0.000 1.138 90 H CB 0.898 30.645 29.762 -0.025 0.000 1.830 90 H HN -0.059 8.221 8.280 0.000 0.000 0.514 91 A N 1.123 123.899 122.820 -0.073 0.000 2.318 91 A HA 0.457 4.768 4.320 -0.016 0.000 0.317 91 A C -0.441 177.041 177.584 -0.170 0.000 1.159 91 A CA -0.690 51.052 52.037 -0.492 0.000 0.799 91 A CB 1.175 19.469 19.000 -1.176 0.000 1.194 91 A HN 0.610 8.760 8.150 0.000 0.000 0.479 92 E N 0.801 120.991 120.200 -0.016 0.000 2.202 92 E HA 0.580 4.921 4.350 -0.016 0.000 0.272 92 E C -1.263 175.373 176.600 0.061 0.000 0.951 92 E CA -0.790 55.624 56.400 0.024 0.000 0.813 92 E CB 2.312 32.039 29.700 0.045 0.000 1.151 92 E HN 0.363 8.723 8.360 0.000 0.000 0.398 93 V N 2.653 122.603 119.914 0.061 0.000 2.482 93 V HA 0.272 4.382 4.120 -0.016 0.000 0.295 93 V C -0.634 175.584 176.094 0.207 0.000 1.026 93 V CA -0.809 61.576 62.300 0.142 0.000 0.856 93 V CB 1.681 33.579 31.823 0.124 0.000 1.001 93 V HN 0.382 8.572 8.190 0.000 0.000 0.424 94 V N 6.473 126.514 119.914 0.212 0.000 2.448 94 V HA 0.745 4.855 4.120 -0.016 0.000 0.295 94 V C -0.594 175.698 176.094 0.331 0.000 1.025 94 V CA -0.517 61.898 62.300 0.192 0.000 0.859 94 V CB 1.349 33.229 31.823 0.094 0.000 0.988 94 V HN 0.832 9.022 8.190 0.000 0.000 0.431 95 F N 1.125 121.144 119.950 0.114 0.000 2.654 95 F HA 0.735 5.252 4.527 -0.017 0.000 0.308 95 F C -0.421 175.446 175.800 0.112 0.000 1.108 95 F CA -0.890 57.166 58.000 0.094 0.000 0.957 95 F CB 1.289 40.319 39.000 0.050 0.000 1.309 95 F HN 0.243 8.543 8.300 0.000 0.000 0.446 96 T N 2.496 117.130 114.554 0.134 0.000 2.780 96 T HA 0.683 5.023 4.350 -0.016 0.000 0.294 96 T C 0.003 174.776 174.700 0.122 0.000 0.949 96 T CA -0.041 62.081 62.100 0.037 0.000 1.074 96 T CB 0.946 69.849 68.868 0.058 0.000 0.910 96 T HN 0.911 9.151 8.240 0.000 0.000 0.501 97 A N 3.480 126.292 122.820 -0.013 0.000 2.312 97 A HA 0.635 4.945 4.320 -0.016 0.000 0.326 97 A C 0.723 178.307 177.584 0.001 0.000 1.172 97 A CA -0.811 51.189 52.037 -0.062 0.000 0.821 97 A CB -0.135 18.518 19.000 -0.579 0.000 1.166 97 A HN 1.018 9.168 8.150 0.000 0.000 0.493 98 N N 0.587 119.393 118.700 0.178 0.000 2.800 98 N HA -0.243 4.488 4.740 -0.016 0.000 0.250 98 N C 0.401 175.953 175.510 0.070 0.000 1.078 98 N CA 0.980 54.097 53.050 0.112 0.000 0.804 98 N CB -1.131 37.334 38.487 -0.037 0.000 1.135 98 N HN 0.864 9.244 8.380 0.000 0.000 0.565 99 D N 0.691 121.144 120.400 0.088 0.000 2.200 99 D HA -0.182 4.449 4.640 -0.016 0.000 0.192 99 D C 1.415 177.742 176.300 0.045 0.000 1.008 99 D CA 1.926 55.961 54.000 0.058 0.000 0.872 99 D CB -0.029 40.816 40.800 0.074 0.000 0.923 99 D HN 0.546 8.916 8.370 0.000 0.000 0.447 100 S N -1.349 114.383 115.700 0.053 0.000 2.711 100 S HA 0.576 5.036 4.470 -0.016 0.000 0.247 100 S C 0.266 174.886 174.600 0.032 0.000 1.079 100 S CA 0.159 58.380 58.200 0.036 0.000 1.050 100 S CB 0.361 63.580 63.200 0.032 0.000 0.885 100 S HN 0.490 8.800 8.310 0.000 0.000 0.498 101 G N 1.430 110.252 108.800 0.036 0.000 2.459 101 G HA2 0.107 4.057 3.960 -0.016 0.000 0.685 101 G HA3 0.107 4.057 3.960 -0.016 0.000 0.685 101 G C -3.544 171.386 174.900 0.050 0.000 1.303 101 G CA -1.063 44.058 45.100 0.035 0.000 0.907 101 G HN 0.228 8.518 8.290 0.000 0.000 0.632 102 P HA 0.352 4.772 4.420 0.000 0.000 0.264 102 P C -0.179 177.159 177.300 0.064 0.000 1.193 102 P CA 0.151 63.305 63.100 0.090 0.000 0.763 102 P CB 0.511 32.265 31.700 0.090 0.000 0.810 103 R N 2.710 123.259 120.500 0.082 0.000 2.837 103 R HA 0.465 4.795 4.340 -0.016 0.000 0.271 103 R C 0.007 176.237 176.300 -0.116 0.000 0.993 103 R CA -0.949 55.069 56.100 -0.136 0.000 0.931 103 R CB 1.855 31.887 30.300 -0.447 0.000 1.206 103 R HN 0.436 8.706 8.270 0.000 0.000 0.474 104 R N 1.581 121.966 120.500 -0.192 0.000 2.254 104 R HA 0.327 4.657 4.340 -0.016 0.000 0.318 104 R C -0.765 175.375 176.300 -0.266 0.000 1.031 104 R CA -0.276 55.766 56.100 -0.096 0.000 0.905 104 R CB 0.763 31.032 30.300 -0.052 0.000 1.050 104 R HN 0.450 8.720 8.270 0.000 0.000 0.456 105 Y N 0.486 120.795 120.300 0.016 0.000 2.341 105 Y HA 0.238 4.778 4.550 -0.017 0.000 0.338 105 Y C 0.333 176.169 175.900 -0.108 0.000 0.965 105 Y CA -0.538 57.531 58.100 -0.053 0.000 1.108 105 Y CB 2.316 40.739 38.460 -0.062 0.000 1.180 105 Y HN 0.381 8.661 8.280 0.000 0.000 0.458 106 T N 5.318 119.877 114.554 0.009 0.000 2.770 106 T HA 0.456 4.796 4.350 -0.016 0.000 0.283 106 T C -0.395 174.267 174.700 -0.063 0.000 0.988 106 T CA -0.533 61.540 62.100 -0.045 0.000 0.957 106 T CB 0.365 69.202 68.868 -0.052 0.000 0.930 106 T HN 0.255 8.495 8.240 0.000 0.000 0.443 107 I N 3.391 123.904 120.570 -0.095 0.000 2.304 107 I HA 0.504 4.664 4.170 -0.016 0.000 0.291 107 I C 0.514 176.584 176.117 -0.078 0.000 1.018 107 I CA -1.000 60.238 61.300 -0.103 0.000 1.260 107 I CB 0.499 38.423 38.000 -0.126 0.000 1.390 107 I HN 0.644 8.854 8.210 0.000 0.000 0.475 108 A N 5.905 128.693 122.820 -0.052 0.000 2.304 108 A HA 0.876 5.186 4.320 -0.016 0.000 0.323 108 A C -0.210 177.364 177.584 -0.017 0.000 1.195 108 A CA -0.469 51.544 52.037 -0.039 0.000 0.826 108 A CB 1.069 20.055 19.000 -0.025 0.000 1.184 108 A HN 0.813 8.963 8.150 0.000 0.000 0.496 109 A N 1.954 124.758 122.820 -0.026 0.000 2.371 109 A HA 0.692 5.002 4.320 -0.016 0.000 0.311 109 A C -1.263 176.327 177.584 0.011 0.000 1.068 109 A CA -0.439 51.600 52.037 0.004 0.000 0.744 109 A CB 1.167 20.134 19.000 -0.055 0.000 1.239 109 A HN 1.427 9.577 8.150 0.000 0.000 0.435 110 L N 3.038 124.305 121.223 0.074 0.000 2.325 110 L HA 0.678 5.009 4.340 -0.016 0.000 0.281 110 L C -1.228 175.739 176.870 0.163 0.000 1.004 110 L CA -0.270 54.624 54.840 0.090 0.000 0.823 110 L CB 1.062 43.174 42.059 0.089 0.000 1.236 110 L HN 0.621 8.851 8.230 0.000 0.000 0.415 111 L N 4.406 125.739 121.223 0.183 0.000 2.307 111 L HA 0.687 5.017 4.340 -0.016 0.000 0.284 111 L C -0.068 177.144 176.870 0.570 0.000 1.023 111 L CA -0.342 54.715 54.840 0.362 0.000 0.810 111 L CB 1.704 43.914 42.059 0.252 0.000 1.231 111 L HN 0.624 8.854 8.230 0.000 0.000 0.423 112 S N 2.113 118.126 115.700 0.522 0.000 2.667 112 S HA 0.474 4.935 4.470 -0.016 0.000 0.292 112 S C -2.079 172.495 174.600 -0.042 0.000 1.126 112 S CA -1.009 57.362 58.200 0.285 0.000 0.881 112 S CB 2.410 65.700 63.200 0.150 0.000 1.132 112 S HN 0.347 8.657 8.310 0.000 0.000 0.492 113 P HA -0.001 4.419 4.420 0.000 0.000 0.217 113 P C 0.134 177.377 177.300 -0.095 0.000 1.150 113 P CA 1.316 63.952 63.100 -0.774 0.000 0.832 113 P CB 0.069 31.423 31.700 -0.576 0.000 0.787 114 Y N -1.998 118.243 120.300 -0.098 0.000 2.636 114 Y HA 0.399 4.936 4.550 -0.021 0.000 0.260 114 Y C 0.613 176.571 175.900 0.097 0.000 1.177 114 Y CA -0.279 57.809 58.100 -0.021 0.000 1.209 114 Y CB 0.826 39.190 38.460 -0.161 0.000 1.166 114 Y HN -0.161 8.119 8.280 0.000 0.000 0.531 115 S N 0.111 116.001 115.700 0.316 0.000 2.533 115 S HA 0.541 5.001 4.470 -0.016 0.000 0.271 115 S C -1.786 172.996 174.600 0.303 0.000 1.143 115 S CA -0.527 57.840 58.200 0.277 0.000 0.891 115 S CB 0.894 64.174 63.200 0.133 0.000 1.105 115 S HN 0.219 8.529 8.310 0.000 0.000 0.468 116 Y N 1.058 121.405 120.300 0.078 0.000 2.562 116 Y HA 0.830 5.374 4.550 -0.009 0.000 0.345 116 Y C -0.764 175.142 175.900 0.010 0.000 1.045 116 Y CA -0.812 57.305 58.100 0.028 0.000 1.028 116 Y CB 1.255 39.686 38.460 -0.049 0.000 1.297 116 Y HN 0.642 8.922 8.280 0.000 0.000 0.463 117 S N 1.509 117.335 115.700 0.210 0.000 2.542 117 S HA 0.886 5.346 4.470 -0.016 0.000 0.293 117 S C -0.894 173.844 174.600 0.231 0.000 1.089 117 S CA -0.105 58.151 58.200 0.093 0.000 0.961 117 S CB 1.675 64.903 63.200 0.046 0.000 1.062 117 S HN 1.351 9.661 8.310 0.000 0.000 0.483 118 T N -0.897 113.759 114.554 0.171 0.000 2.900 118 T HA 0.774 5.115 4.350 -0.016 0.000 0.295 118 T C -0.544 174.195 174.700 0.065 0.000 1.044 118 T CA -0.607 61.577 62.100 0.141 0.000 0.995 118 T CB 1.725 70.708 68.868 0.193 0.000 1.072 118 T HN 0.818 9.058 8.240 0.000 0.000 0.473 119 T N 0.329 114.901 114.554 0.030 0.000 2.883 119 T HA 0.737 5.077 4.350 -0.016 0.000 0.301 119 T C -1.472 173.218 174.700 -0.017 0.000 1.158 119 T CA -0.401 61.705 62.100 0.010 0.000 1.007 119 T CB 1.389 70.263 68.868 0.009 0.000 1.186 119 T HN 1.232 9.472 8.240 0.000 0.000 0.499 120 A N 2.320 125.128 122.820 -0.020 0.000 2.342 120 A HA 0.784 5.094 4.320 -0.016 0.000 0.323 120 A C -0.990 176.581 177.584 -0.022 0.000 1.125 120 A CA -0.549 51.467 52.037 -0.036 0.000 0.785 120 A CB 1.356 20.329 19.000 -0.044 0.000 1.221 120 A HN 0.715 8.865 8.150 0.000 0.000 0.463 121 V N 2.874 122.769 119.914 -0.032 0.000 2.357 121 V HA 0.432 4.543 4.120 -0.016 0.000 0.284 121 V C -0.487 175.559 176.094 -0.079 0.000 1.018 121 V CA -0.467 61.807 62.300 -0.043 0.000 0.841 121 V CB 1.192 32.992 31.823 -0.039 0.000 0.991 121 V HN 0.610 8.800 8.190 0.000 0.000 0.437 122 V N 4.688 124.538 119.914 -0.107 0.000 2.378 122 V HA 0.646 4.756 4.120 -0.016 0.000 0.288 122 V C 0.244 176.230 176.094 -0.180 0.000 1.016 122 V CA -0.313 61.849 62.300 -0.229 0.000 0.840 122 V CB 1.956 33.656 31.823 -0.205 0.000 0.994 122 V HN 1.007 9.197 8.190 0.000 0.000 0.431 123 T N 0.750 115.184 114.554 -0.201 0.000 2.893 123 T HA 0.494 4.834 4.350 -0.016 0.000 0.291 123 T C -0.568 174.058 174.700 -0.123 0.000 1.028 123 T CA -0.828 61.199 62.100 -0.123 0.000 0.995 123 T CB 1.991 70.811 68.868 -0.079 0.000 1.051 123 T HN 0.412 8.652 8.240 0.000 0.000 0.470 124 N N 3.527 122.181 118.700 -0.077 0.000 2.439 124 N HA 0.396 5.127 4.740 -0.016 0.000 0.249 124 N C -1.830 173.661 175.510 -0.033 0.000 1.003 124 N CA -1.454 51.563 53.050 -0.054 0.000 0.942 124 N CB 0.524 38.989 38.487 -0.037 0.000 1.115 124 N HN 0.633 9.013 8.380 0.000 0.000 0.505 125 P HA 0.000 4.420 4.420 0.000 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726