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 1f41_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD 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 0.000 175.014 174.990 0.041 0.000 1.270 10 C CA 0.000 59.043 59.018 0.042 0.000 1.963 10 C CB 0.000 27.791 27.740 0.084 0.000 2.134 11 P HA 0.070 4.490 4.420 -0.000 0.000 0.223 11 P C 0.025 177.356 177.300 0.051 0.000 1.151 11 P CA 0.678 63.861 63.100 0.138 0.000 0.787 11 P CB 0.438 32.314 31.700 0.293 0.000 0.788 12 L N -0.358 120.780 121.223 -0.142 0.000 2.439 12 L HA 0.599 4.940 4.340 0.001 0.000 0.270 12 L C -1.087 175.694 176.870 -0.148 0.000 0.972 12 L CA -0.730 53.992 54.840 -0.197 0.000 0.836 12 L CB 2.037 43.779 42.059 -0.529 0.000 1.255 12 L HN -0.226 8.004 8.230 -0.000 0.000 0.404 13 M N 5.182 124.708 119.600 -0.124 0.000 2.518 13 M HA 0.655 5.135 4.480 0.001 0.000 0.300 13 M C -1.948 174.245 176.300 -0.179 0.000 1.175 13 M CA -0.614 54.559 55.300 -0.211 0.000 0.890 13 M CB 2.313 34.758 32.600 -0.258 0.000 1.710 13 M HN 0.367 8.657 8.290 -0.000 0.000 0.453 14 V N 3.968 123.755 119.914 -0.211 0.000 2.540 14 V HA 0.555 4.676 4.120 0.001 0.000 0.302 14 V C -0.699 175.295 176.094 -0.168 0.000 1.035 14 V CA -0.807 61.399 62.300 -0.156 0.000 0.873 14 V CB 2.088 33.834 31.823 -0.128 0.000 0.992 14 V HN 0.847 9.037 8.190 -0.000 0.000 0.428 15 K N 3.544 123.866 120.400 -0.129 0.000 2.426 15 K HA 0.810 5.131 4.320 0.001 0.000 0.254 15 K C -1.856 174.684 176.600 -0.100 0.000 0.936 15 K CA -0.460 55.761 56.287 -0.111 0.000 0.801 15 K CB 2.140 34.588 32.500 -0.087 0.000 1.139 15 K HN 0.483 8.733 8.250 -0.000 0.000 0.424 16 V N 5.596 125.440 119.914 -0.116 0.000 2.588 16 V HA 0.481 4.602 4.120 0.001 0.000 0.304 16 V C -0.618 175.392 176.094 -0.139 0.000 1.042 16 V CA -0.886 61.328 62.300 -0.144 0.000 0.877 16 V CB 1.562 33.253 31.823 -0.220 0.000 0.996 16 V HN 0.712 8.902 8.190 -0.000 0.000 0.425 17 L N 3.063 124.225 121.223 -0.102 0.000 2.342 17 L HA 0.644 4.985 4.340 0.001 0.000 0.271 17 L C -0.765 176.078 176.870 -0.046 0.000 1.008 17 L CA -0.588 54.217 54.840 -0.059 0.000 0.818 17 L CB 2.258 44.313 42.059 -0.006 0.000 1.296 17 L HN 0.582 8.812 8.230 -0.000 0.000 0.427 18 D N 1.393 121.793 120.400 -0.000 0.000 2.373 18 D HA 0.342 4.983 4.640 0.001 0.000 0.227 18 D C 0.397 176.812 176.300 0.192 0.000 1.091 18 D CA -0.340 53.725 54.000 0.108 0.000 0.840 18 D CB 2.190 43.061 40.800 0.118 0.000 1.060 18 D HN 0.604 8.974 8.370 -0.000 0.000 0.502 19 A N 3.326 126.303 122.820 0.262 0.000 2.206 19 A HA 0.046 4.366 4.320 0.001 0.000 0.211 19 A C 1.837 179.546 177.584 0.209 0.000 1.158 19 A CA 0.377 52.536 52.037 0.204 0.000 0.761 19 A CB 0.160 19.271 19.000 0.185 0.000 0.801 19 A HN 0.482 8.632 8.150 -0.000 0.000 0.473 20 V N -0.577 119.520 119.914 0.305 0.000 2.500 20 V HA -0.080 4.040 4.120 0.001 0.000 0.243 20 V C 2.389 178.596 176.094 0.188 0.000 1.039 20 V CA 1.743 64.189 62.300 0.243 0.000 1.053 20 V CB -0.510 31.512 31.823 0.332 0.000 0.695 20 V HN 0.516 8.706 8.190 -0.000 0.000 0.463 21 R N 0.061 120.682 120.500 0.202 0.000 2.254 21 R HA 0.279 4.620 4.340 0.001 0.000 0.195 21 R C 1.386 177.748 176.300 0.102 0.000 0.957 21 R CA 0.645 56.828 56.100 0.138 0.000 1.024 21 R CB 0.190 30.573 30.300 0.137 0.000 0.952 21 R HN 0.531 8.801 8.270 -0.000 0.000 0.484 22 G N 1.757 110.619 108.800 0.104 0.000 2.298 22 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 22 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 22 G C -0.199 174.737 174.900 0.059 0.000 1.075 22 G CA 0.486 45.630 45.100 0.074 0.000 0.960 22 G HN 0.443 8.733 8.290 -0.000 0.000 0.502 23 S N -1.697 114.040 115.700 0.062 0.000 2.638 23 S HA 0.886 5.356 4.470 0.001 0.000 0.274 23 S C -3.148 171.467 174.600 0.025 0.000 1.157 23 S CA -1.461 56.766 58.200 0.044 0.000 0.826 23 S CB 2.855 66.088 63.200 0.056 0.000 1.139 23 S HN 0.107 8.417 8.310 -0.000 0.000 0.474 24 P HA 0.360 4.780 4.420 -0.000 0.000 0.269 24 P C -0.995 176.283 177.300 -0.037 0.000 1.209 24 P CA -0.137 62.950 63.100 -0.022 0.000 0.776 24 P CB 0.240 31.932 31.700 -0.015 0.000 0.876 25 A N 4.018 126.757 122.820 -0.136 0.000 2.316 25 A HA 0.409 4.729 4.320 0.001 0.000 0.311 25 A C 0.137 177.617 177.584 -0.173 0.000 1.339 25 A CA -0.494 51.366 52.037 -0.295 0.000 0.960 25 A CB -0.815 17.732 19.000 -0.756 0.000 1.152 25 A HN 0.448 8.598 8.150 -0.000 0.000 0.547 26 I N 1.603 122.184 120.570 0.019 0.000 2.440 26 I HA 0.183 4.353 4.170 0.001 0.000 0.294 26 I C 0.515 176.667 176.117 0.059 0.000 0.995 26 I CA -0.404 60.911 61.300 0.026 0.000 1.306 26 I CB 0.895 38.921 38.000 0.043 0.000 1.407 26 I HN 0.907 9.117 8.210 -0.000 0.000 0.501 27 N N 1.661 120.368 118.700 0.012 0.000 2.747 27 N HA -0.139 4.602 4.740 0.001 0.000 0.249 27 N C -0.843 174.683 175.510 0.026 0.000 1.107 27 N CA -0.148 52.912 53.050 0.018 0.000 0.707 27 N CB -0.911 37.596 38.487 0.033 0.000 1.054 27 N HN 0.218 8.598 8.380 -0.000 0.000 0.555 28 V N 0.766 120.662 119.914 -0.030 0.000 2.461 28 V HA 0.550 4.670 4.120 0.001 0.000 0.275 28 V C 0.918 176.979 176.094 -0.055 0.000 1.047 28 V CA -0.394 61.870 62.300 -0.061 0.000 0.955 28 V CB 1.301 32.998 31.823 -0.210 0.000 0.988 28 V HN 0.325 8.515 8.190 -0.000 0.000 0.471 29 A N 5.441 128.252 122.820 -0.015 0.000 2.388 29 A HA 0.640 4.961 4.320 0.001 0.000 0.257 29 A C -0.358 177.213 177.584 -0.022 0.000 1.095 29 A CA -0.203 51.822 52.037 -0.021 0.000 0.791 29 A CB 0.507 19.546 19.000 0.065 0.000 1.029 29 A HN 0.728 8.878 8.150 -0.000 0.000 0.489 30 V N 4.283 124.129 119.914 -0.113 0.000 2.577 30 V HA 0.378 4.499 4.120 0.001 0.000 0.303 30 V C -0.650 175.297 176.094 -0.244 0.000 1.042 30 V CA -0.570 61.670 62.300 -0.099 0.000 0.872 30 V CB 1.658 33.412 31.823 -0.115 0.000 0.998 30 V HN 0.965 9.155 8.190 -0.000 0.000 0.423 31 H N 2.902 121.904 119.070 -0.113 0.000 2.529 31 H HA 0.631 5.187 4.556 0.001 0.000 0.348 31 H C -1.125 174.028 175.328 -0.292 0.000 1.079 31 H CA -0.501 55.407 56.048 -0.234 0.000 1.198 31 H CB 2.574 32.219 29.762 -0.195 0.000 1.521 31 H HN 0.415 8.695 8.280 -0.000 0.000 0.514 32 V N 4.733 124.462 119.914 -0.307 0.000 2.513 32 V HA 0.358 4.478 4.120 0.001 0.000 0.299 32 V C -0.508 175.373 176.094 -0.354 0.000 1.035 32 V CA -0.586 61.630 62.300 -0.140 0.000 0.889 32 V CB 1.052 32.938 31.823 0.105 0.000 0.988 32 V HN 0.478 8.668 8.190 -0.000 0.000 0.440 33 F N 2.608 122.620 119.950 0.104 0.000 2.593 33 F HA 0.744 5.272 4.527 0.001 0.000 0.320 33 F C 0.120 176.007 175.800 0.146 0.000 1.060 33 F CA -0.853 57.235 58.000 0.147 0.000 0.940 33 F CB 1.954 40.952 39.000 -0.003 0.000 1.268 33 F HN 0.331 8.631 8.300 -0.000 0.000 0.475 34 R N 2.015 122.718 120.500 0.338 0.000 2.532 34 R HA 0.358 4.698 4.340 0.001 0.000 0.297 34 R C -1.118 175.197 176.300 0.025 0.000 0.984 34 R CA -0.845 55.178 56.100 -0.129 0.000 0.884 34 R CB 1.589 31.605 30.300 -0.475 0.000 1.182 34 R HN 0.749 9.019 8.270 -0.000 0.000 0.442 35 K N 2.897 123.190 120.400 -0.179 0.000 2.416 35 K HA 0.175 4.496 4.320 0.001 0.000 0.283 35 K C -0.332 176.103 176.600 -0.274 0.000 1.037 35 K CA 0.090 56.110 56.287 -0.444 0.000 0.995 35 K CB 0.862 32.936 32.500 -0.709 0.000 0.938 35 K HN 0.663 8.913 8.250 -0.000 0.000 0.475 36 A N 3.378 126.074 122.820 -0.206 0.000 2.259 36 A HA 0.430 4.751 4.320 0.001 0.000 0.278 36 A C 1.122 178.619 177.584 -0.145 0.000 1.107 36 A CA 0.362 52.323 52.037 -0.127 0.000 0.828 36 A CB 0.472 19.433 19.000 -0.067 0.000 1.111 36 A HN 0.912 9.062 8.150 -0.000 0.000 0.498 37 A N -0.102 122.659 122.820 -0.098 0.000 2.019 37 A HA -0.114 4.207 4.320 0.001 0.000 0.219 37 A C 1.294 178.820 177.584 -0.096 0.000 1.164 37 A CA 2.018 54.001 52.037 -0.090 0.000 0.644 37 A CB -0.626 18.338 19.000 -0.060 0.000 0.805 37 A HN 0.859 9.009 8.150 -0.000 0.000 0.449 38 D N -2.073 118.271 120.400 -0.094 0.000 2.319 38 D HA 0.113 4.753 4.640 0.001 0.000 0.230 38 D C -0.158 176.065 176.300 -0.129 0.000 1.094 38 D CA 0.593 54.538 54.000 -0.091 0.000 0.856 38 D CB -0.362 40.399 40.800 -0.066 0.000 0.915 38 D HN 0.308 8.678 8.370 -0.000 0.000 0.517 39 D N -0.861 119.430 120.400 -0.182 0.000 3.077 39 D HA -0.153 4.488 4.640 0.001 0.000 0.212 39 D C -0.350 175.742 176.300 -0.346 0.000 1.125 39 D CA 1.511 55.350 54.000 -0.267 0.000 0.970 39 D CB -1.530 39.145 40.800 -0.210 0.000 1.110 39 D HN 0.569 8.939 8.370 -0.000 0.000 0.419 40 T N -3.439 110.956 114.554 -0.265 0.000 2.902 40 T HA 0.534 4.885 4.350 0.001 0.000 0.280 40 T C 0.195 174.736 174.700 -0.265 0.000 0.992 40 T CA -0.709 61.251 62.100 -0.233 0.000 1.015 40 T CB 0.971 69.790 68.868 -0.081 0.000 1.044 40 T HN 0.199 8.439 8.240 -0.000 0.000 0.520 41 W N 0.918 122.183 121.300 -0.059 0.000 2.322 41 W HA 0.461 5.121 4.660 0.001 0.000 0.307 41 W C 0.681 177.246 176.519 0.076 0.000 1.220 41 W CA -0.543 56.780 57.345 -0.037 0.000 1.210 41 W CB 0.646 29.990 29.460 -0.193 0.000 1.223 41 W HN 0.769 8.949 8.180 -0.000 0.000 0.511 42 E N 4.907 125.361 120.200 0.422 0.000 2.171 42 E HA 0.347 4.698 4.350 0.001 0.000 0.271 42 E C -2.300 174.578 176.600 0.462 0.000 0.916 42 E CA -2.640 53.968 56.400 0.347 0.000 0.774 42 E CB 1.446 31.270 29.700 0.207 0.000 1.128 42 E HN -0.012 8.348 8.360 -0.000 0.000 0.403 43 P HA -0.026 4.394 4.420 -0.000 0.000 0.264 43 P C -0.969 176.416 177.300 0.141 0.000 1.193 43 P CA 0.443 63.628 63.100 0.142 0.000 0.763 43 P CB 0.330 32.091 31.700 0.102 0.000 0.810 44 F N 3.380 123.264 119.950 -0.110 0.000 2.577 44 F HA 0.590 5.117 4.527 0.001 0.000 0.276 44 F C 0.147 175.912 175.800 -0.058 0.000 1.032 44 F CA 0.551 58.546 58.000 -0.008 0.000 1.297 44 F CB 0.456 39.526 39.000 0.117 0.000 1.061 44 F HN 0.390 8.690 8.300 -0.000 0.000 0.680 45 A N -0.303 122.441 122.820 -0.125 0.000 2.586 45 A HA 0.643 4.963 4.320 0.001 0.000 0.291 45 A C -1.146 176.306 177.584 -0.219 0.000 1.062 45 A CA 0.047 51.954 52.037 -0.217 0.000 0.666 45 A CB 0.544 19.419 19.000 -0.208 0.000 1.281 45 A HN 0.548 8.698 8.150 -0.000 0.000 0.421 46 S N -0.745 114.809 115.700 -0.243 0.000 2.588 46 S HA 0.980 5.451 4.470 0.001 0.000 0.269 46 S C -0.204 174.236 174.600 -0.267 0.000 1.157 46 S CA 0.067 58.061 58.200 -0.343 0.000 0.824 46 S CB 1.200 64.065 63.200 -0.559 0.000 1.126 46 S HN 2.707 11.017 8.310 -0.000 0.000 0.464 47 G N 0.369 109.000 108.800 -0.282 0.000 2.428 47 G HA2 0.579 4.539 3.960 0.001 0.000 0.304 47 G HA3 0.579 4.539 3.960 0.001 0.000 0.304 47 G C -2.329 172.472 174.900 -0.164 0.000 1.303 47 G CA -0.893 44.096 45.100 -0.185 0.000 0.825 47 G HN 0.737 9.027 8.290 -0.000 0.000 0.484 48 K N 0.205 120.540 120.400 -0.109 0.000 2.426 48 K HA 0.607 4.928 4.320 0.001 0.000 0.251 48 K C -0.104 176.455 176.600 -0.069 0.000 0.941 48 K CA -0.682 55.555 56.287 -0.084 0.000 0.808 48 K CB 2.188 34.654 32.500 -0.057 0.000 1.265 48 K HN 0.813 9.063 8.250 -0.000 0.000 0.432 49 T N -0.850 113.660 114.554 -0.073 0.000 2.926 49 T HA 0.101 4.451 4.350 0.001 0.000 0.307 49 T C 0.789 175.467 174.700 -0.037 0.000 1.059 49 T CA -0.636 61.424 62.100 -0.067 0.000 1.122 49 T CB 0.873 69.683 68.868 -0.097 0.000 0.972 49 T HN 0.577 8.817 8.240 -0.000 0.000 0.545 50 S N 1.717 117.407 115.700 -0.017 0.000 2.632 50 S HA 0.236 4.706 4.470 0.001 0.000 0.267 50 S C 1.135 175.733 174.600 -0.003 0.000 1.193 50 S CA -0.812 57.387 58.200 -0.002 0.000 1.003 50 S CB 0.289 63.501 63.200 0.021 0.000 1.073 50 S HN 0.783 9.093 8.310 -0.000 0.000 0.553 51 E N 0.633 120.834 120.200 0.002 0.000 2.265 51 E HA -0.109 4.242 4.350 0.001 0.000 0.196 51 E C 1.840 178.442 176.600 0.004 0.000 0.996 51 E CA 1.326 57.728 56.400 0.004 0.000 0.832 51 E CB -0.258 29.444 29.700 0.004 0.000 0.756 51 E HN 0.763 9.123 8.360 -0.000 0.000 0.491 52 S N -0.892 114.812 115.700 0.008 0.000 2.593 52 S HA 0.179 4.650 4.470 0.001 0.000 0.217 52 S C 1.520 176.118 174.600 -0.004 0.000 0.966 52 S CA 0.322 58.528 58.200 0.010 0.000 0.914 52 S CB 0.521 63.737 63.200 0.028 0.000 0.776 52 S HN 0.326 8.636 8.310 -0.000 0.000 0.523 53 G N 0.551 109.338 108.800 -0.022 0.000 2.148 53 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 53 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 53 G C -0.292 174.568 174.900 -0.068 0.000 0.981 53 G CA 0.276 45.341 45.100 -0.059 0.000 0.670 53 G HN 0.622 8.912 8.290 -0.000 0.000 0.528 54 E N -0.964 119.214 120.200 -0.037 0.000 2.221 54 E HA 0.695 5.045 4.350 0.001 0.000 0.268 54 E C -0.895 175.660 176.600 -0.074 0.000 0.933 54 E CA -1.087 55.267 56.400 -0.076 0.000 0.809 54 E CB 2.239 31.941 29.700 0.002 0.000 1.190 54 E HN 0.212 8.572 8.360 -0.000 0.000 0.406 55 L N 2.938 124.043 121.223 -0.196 0.000 2.406 55 L HA 0.324 4.664 4.340 0.001 0.000 0.270 55 L C -1.300 175.417 176.870 -0.256 0.000 0.982 55 L CA -0.257 54.496 54.840 -0.144 0.000 0.843 55 L CB 0.804 42.784 42.059 -0.131 0.000 1.225 55 L HN 0.568 8.798 8.230 -0.000 0.000 0.412 56 H N 3.076 122.107 119.070 -0.065 0.000 2.676 56 H HA 0.555 5.111 4.556 0.001 0.000 0.352 56 H C 0.662 175.948 175.328 -0.070 0.000 1.193 56 H CA -0.210 55.800 56.048 -0.062 0.000 1.243 56 H CB 1.961 31.694 29.762 -0.049 0.000 1.751 56 H HN 0.791 9.071 8.280 -0.000 0.000 0.567 57 G N 0.736 109.575 108.800 0.065 0.000 2.153 57 G HA2 -0.275 3.686 3.960 0.001 0.000 0.252 57 G HA3 -0.275 3.686 3.960 0.001 0.000 0.252 57 G C 1.039 175.906 174.900 -0.055 0.000 0.994 57 G CA 0.638 45.737 45.100 -0.001 0.000 0.698 57 G HN 0.523 8.813 8.290 -0.000 0.000 0.521 58 L N -1.076 120.097 121.223 -0.083 0.000 2.093 58 L HA 0.172 4.513 4.340 0.001 0.000 0.208 58 L C 1.760 178.546 176.870 -0.139 0.000 1.085 58 L CA 1.965 56.734 54.840 -0.117 0.000 0.755 58 L CB -0.104 41.884 42.059 -0.119 0.000 0.904 58 L HN 0.474 8.704 8.230 -0.000 0.000 0.435 59 T N -2.360 112.123 114.554 -0.119 0.000 2.671 59 T HA 0.434 4.785 4.350 0.001 0.000 0.300 59 T C -0.852 173.829 174.700 -0.031 0.000 1.238 59 T CA -0.172 61.872 62.100 -0.094 0.000 1.020 59 T CB 1.662 70.520 68.868 -0.016 0.000 1.503 59 T HN 0.164 8.404 8.240 -0.000 0.000 0.497 60 T N -1.245 113.332 114.554 0.039 0.000 2.930 60 T HA 0.532 4.883 4.350 0.001 0.000 0.290 60 T C 0.955 175.752 174.700 0.161 0.000 1.052 60 T CA -0.532 61.612 62.100 0.072 0.000 1.017 60 T CB 1.698 70.597 68.868 0.052 0.000 1.137 60 T HN 0.686 8.926 8.240 -0.000 0.000 0.511 61 E N 0.243 120.530 120.200 0.146 0.000 2.085 61 E HA -0.190 4.160 4.350 0.001 0.000 0.194 61 E C 1.832 178.541 176.600 0.181 0.000 0.994 61 E CA 1.562 58.072 56.400 0.183 0.000 0.801 61 E CB -0.005 29.768 29.700 0.123 0.000 0.743 61 E HN 0.784 9.144 8.360 -0.000 0.000 0.453 62 E N -0.037 120.245 120.200 0.136 0.000 2.077 62 E HA -0.215 4.135 4.350 0.001 0.000 0.193 62 E C 1.974 178.672 176.600 0.162 0.000 0.989 62 E CA 1.085 57.557 56.400 0.121 0.000 0.800 62 E CB 0.007 29.756 29.700 0.082 0.000 0.746 62 E HN 0.307 8.667 8.360 -0.000 0.000 0.452 63 E N -0.187 120.133 120.200 0.201 0.000 2.230 63 E HA -0.103 4.248 4.350 0.001 0.000 0.192 63 E C 0.165 177.070 176.600 0.507 0.000 0.987 63 E CA -0.037 56.524 56.400 0.269 0.000 0.841 63 E CB 0.165 29.962 29.700 0.161 0.000 0.783 63 E HN 0.020 8.380 8.360 -0.000 0.000 0.481 64 F N 3.330 123.451 119.950 0.285 0.000 2.626 64 F HA 0.148 4.676 4.527 0.000 0.000 0.353 64 F C 0.065 175.963 175.800 0.163 0.000 1.230 64 F CA -1.217 56.932 58.000 0.249 0.000 1.298 64 F CB -0.452 38.627 39.000 0.132 0.000 1.670 64 F HN -0.210 8.090 8.300 -0.000 0.000 0.633 65 V N 0.549 120.567 119.914 0.173 0.000 3.336 65 V HA 0.344 4.464 4.120 0.001 0.000 0.304 65 V C 0.568 176.625 176.094 -0.062 0.000 1.073 65 V CA -1.148 61.175 62.300 0.039 0.000 1.074 65 V CB 0.437 32.314 31.823 0.089 0.000 1.161 65 V HN 0.426 8.616 8.190 -0.000 0.000 0.460 66 E N 0.610 120.776 120.200 -0.057 0.000 2.467 66 E HA 0.446 4.797 4.350 0.001 0.000 0.264 66 E C 0.298 176.861 176.600 -0.062 0.000 1.020 66 E CA 1.078 57.441 56.400 -0.063 0.000 0.945 66 E CB 0.473 30.147 29.700 -0.042 0.000 0.942 66 E HN 1.188 9.548 8.360 -0.000 0.000 0.449 67 G N 1.454 110.208 108.800 -0.076 0.000 2.320 67 G HA2 0.231 4.191 3.960 0.001 0.000 0.297 67 G HA3 0.231 4.191 3.960 0.001 0.000 0.297 67 G C -1.379 173.369 174.900 -0.254 0.000 1.344 67 G CA -1.059 43.895 45.100 -0.243 0.000 0.851 67 G HN 0.388 8.678 8.290 -0.000 0.000 0.567 68 I N 0.936 121.293 120.570 -0.356 0.000 2.321 68 I HA 0.439 4.610 4.170 0.001 0.000 0.291 68 I C -0.816 175.113 176.117 -0.314 0.000 0.998 68 I CA -0.584 60.579 61.300 -0.229 0.000 1.227 68 I CB 1.064 38.987 38.000 -0.129 0.000 1.368 68 I HN 0.378 8.588 8.210 -0.000 0.000 0.466 69 Y N 5.005 125.104 120.300 -0.335 0.000 2.509 69 Y HA 0.500 5.050 4.550 0.001 0.000 0.341 69 Y C 0.012 175.718 175.900 -0.323 0.000 1.038 69 Y CA -0.842 57.044 58.100 -0.356 0.000 1.089 69 Y CB 1.862 39.877 38.460 -0.741 0.000 1.241 69 Y HN 0.390 8.670 8.280 -0.000 0.000 0.468 70 K N 1.725 122.058 120.400 -0.112 0.000 2.463 70 K HA 0.680 5.001 4.320 0.001 0.000 0.255 70 K C -2.077 174.530 176.600 0.011 0.000 0.942 70 K CA -0.576 55.570 56.287 -0.235 0.000 0.814 70 K CB 1.259 33.211 32.500 -0.913 0.000 1.122 70 K HN 0.522 8.772 8.250 -0.000 0.000 0.425 71 V N 4.175 124.143 119.914 0.090 0.000 2.328 71 V HA 0.240 4.361 4.120 0.001 0.000 0.278 71 V C -0.406 175.707 176.094 0.031 0.000 1.021 71 V CA -0.615 61.742 62.300 0.095 0.000 0.838 71 V CB 1.088 32.995 31.823 0.140 0.000 0.999 71 V HN 0.811 9.001 8.190 -0.000 0.000 0.447 72 E N 5.157 125.377 120.200 0.032 0.000 2.113 72 E HA 0.507 4.857 4.350 0.001 0.000 0.273 72 E C -1.018 175.569 176.600 -0.022 0.000 0.924 72 E CA -0.540 55.828 56.400 -0.054 0.000 0.764 72 E CB 1.092 30.713 29.700 -0.131 0.000 1.104 72 E HN 0.645 9.005 8.360 -0.000 0.000 0.406 73 I N 4.019 124.560 120.570 -0.048 0.000 2.321 73 I HA 0.134 4.304 4.170 0.001 0.000 0.291 73 I C -0.337 175.779 176.117 -0.002 0.000 0.998 73 I CA -0.690 60.581 61.300 -0.049 0.000 1.227 73 I CB 1.246 39.177 38.000 -0.114 0.000 1.368 73 I HN 0.391 8.601 8.210 -0.000 0.000 0.466 74 D N 5.258 125.677 120.400 0.031 0.000 2.608 74 D HA 0.021 4.661 4.640 0.001 0.000 0.224 74 D C 1.624 177.969 176.300 0.074 0.000 1.123 74 D CA 0.096 54.146 54.000 0.083 0.000 1.030 74 D CB 0.542 41.404 40.800 0.102 0.000 1.093 74 D HN 0.630 9.000 8.370 -0.000 0.000 0.497 75 T N -1.815 112.785 114.554 0.077 0.000 2.904 75 T HA -0.172 4.178 4.350 0.001 0.000 0.267 75 T C 1.758 176.602 174.700 0.239 0.000 1.059 75 T CA 0.626 62.785 62.100 0.097 0.000 1.137 75 T CB 0.218 69.172 68.868 0.145 0.000 0.879 75 T HN 0.197 8.437 8.240 -0.000 0.000 0.467 76 K N 1.084 121.622 120.400 0.230 0.000 2.057 76 K HA -0.086 4.235 4.320 0.001 0.000 0.207 76 K C 2.549 179.266 176.600 0.196 0.000 1.049 76 K CA 1.520 57.950 56.287 0.238 0.000 0.931 76 K CB -0.353 32.225 32.500 0.129 0.000 0.714 76 K HN 0.330 8.580 8.250 -0.000 0.000 0.440 77 S N 0.025 115.807 115.700 0.137 0.000 2.368 77 S HA -0.176 4.294 4.470 0.001 0.000 0.225 77 S C 1.572 176.215 174.600 0.073 0.000 1.030 77 S CA 1.297 59.554 58.200 0.095 0.000 0.999 77 S CB -0.495 62.753 63.200 0.080 0.000 0.844 77 S HN 0.446 8.756 8.310 -0.000 0.000 0.459 78 Y N 0.855 121.113 120.300 -0.071 0.000 2.097 78 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 78 Y C 1.891 177.677 175.900 -0.190 0.000 1.152 78 Y CA 1.531 59.508 58.100 -0.206 0.000 1.136 78 Y CB -0.586 37.644 38.460 -0.384 0.000 0.975 78 Y HN 0.295 8.575 8.280 -0.000 0.000 0.498 79 W N 0.673 121.998 121.300 0.040 0.000 2.381 79 W HA -0.104 4.557 4.660 0.001 0.000 0.301 79 W C 2.419 178.899 176.519 -0.065 0.000 1.205 79 W CA 1.247 58.574 57.345 -0.030 0.000 1.285 79 W CB -0.188 29.332 29.460 0.099 0.000 1.133 79 W HN -0.100 8.080 8.180 -0.000 0.000 0.521 80 K N 0.103 120.620 120.400 0.194 0.000 2.147 80 K HA -0.121 4.199 4.320 0.001 0.000 0.205 80 K C 2.157 178.777 176.600 0.034 0.000 1.049 80 K CA 1.368 57.719 56.287 0.106 0.000 0.936 80 K CB -0.458 32.093 32.500 0.084 0.000 0.722 80 K HN 0.105 8.355 8.250 -0.000 0.000 0.446 81 A N 0.760 123.560 122.820 -0.034 0.000 2.119 81 A HA -0.027 4.294 4.320 0.001 0.000 0.217 81 A C 1.731 179.263 177.584 -0.087 0.000 1.153 81 A CA 0.904 52.899 52.037 -0.069 0.000 0.692 81 A CB -0.257 18.682 19.000 -0.102 0.000 0.799 81 A HN 0.171 8.321 8.150 -0.000 0.000 0.458 82 L N -1.470 119.694 121.223 -0.099 0.000 2.592 82 L HA 0.243 4.583 4.340 0.001 0.000 0.227 82 L C 1.534 178.429 176.870 0.041 0.000 1.127 82 L CA 0.522 55.331 54.840 -0.052 0.000 0.884 82 L CB 0.017 42.028 42.059 -0.080 0.000 1.065 82 L HN 0.537 8.767 8.230 -0.000 0.000 0.457 83 G N 0.906 109.736 108.800 0.051 0.000 2.141 83 G HA2 -0.253 3.707 3.960 0.001 0.000 0.231 83 G HA3 -0.253 3.707 3.960 0.001 0.000 0.231 83 G C 0.054 175.004 174.900 0.083 0.000 0.984 83 G CA -0.257 44.878 45.100 0.058 0.000 0.660 83 G HN 0.270 8.560 8.290 -0.000 0.000 0.525 84 I N 1.357 122.008 120.570 0.135 0.000 2.441 84 I HA 0.459 4.629 4.170 0.001 0.000 0.295 84 I C 0.083 176.278 176.117 0.129 0.000 0.994 84 I CA -0.761 60.615 61.300 0.127 0.000 1.144 84 I CB 2.115 40.205 38.000 0.150 0.000 1.314 84 I HN 0.024 8.234 8.210 -0.000 0.000 0.445 85 S N 7.467 123.219 115.700 0.086 0.000 2.434 85 S HA 0.381 4.852 4.470 0.001 0.000 0.318 85 S C -2.160 172.465 174.600 0.041 0.000 1.062 85 S CA -1.050 57.194 58.200 0.073 0.000 1.116 85 S CB 0.377 63.616 63.200 0.064 0.000 0.977 85 S HN 0.428 8.738 8.310 -0.000 0.000 0.480 86 P HA 0.345 4.765 4.420 -0.000 0.000 0.281 86 P C 0.519 177.621 177.300 -0.330 0.000 1.281 86 P CA -0.772 62.217 63.100 -0.186 0.000 0.811 86 P CB 0.762 32.419 31.700 -0.073 0.000 1.154 87 F N 0.293 119.737 119.950 -0.844 0.000 2.118 87 F HA 0.019 4.547 4.527 0.001 0.000 0.293 87 F C 1.062 176.530 175.800 -0.554 0.000 1.102 87 F CA 1.053 58.491 58.000 -0.937 0.000 1.247 87 F CB -0.720 37.449 39.000 -1.385 0.000 1.017 87 F HN 0.291 8.591 8.300 -0.000 0.000 0.475 88 H N 0.306 119.316 119.070 -0.100 0.000 2.551 88 H HA 0.147 4.704 4.556 0.001 0.000 0.358 88 H C 1.244 176.484 175.328 -0.147 0.000 1.151 88 H CA -0.108 55.875 56.048 -0.109 0.000 1.374 88 H CB 0.655 30.518 29.762 0.168 0.000 1.473 88 H HN 0.052 8.332 8.280 -0.000 0.000 0.574 89 E N 1.353 121.466 120.200 -0.145 0.000 2.107 89 E HA -0.055 4.296 4.350 0.001 0.000 0.191 89 E C 0.342 176.883 176.600 -0.098 0.000 0.982 89 E CA 1.123 57.400 56.400 -0.206 0.000 0.809 89 E CB 0.180 29.631 29.700 -0.415 0.000 0.756 89 E HN 0.748 9.108 8.360 -0.000 0.000 0.459 90 H N -3.052 116.048 119.070 0.050 0.000 2.932 90 H HA 0.641 5.198 4.556 0.001 0.000 0.307 90 H C -1.316 173.921 175.328 -0.153 0.000 1.391 90 H CA -0.904 55.127 56.048 -0.028 0.000 1.130 90 H CB 0.937 30.676 29.762 -0.037 0.000 1.836 90 H HN -0.047 8.233 8.280 -0.000 0.000 0.522 91 A N 1.152 123.885 122.820 -0.144 0.000 2.287 91 A HA 0.437 4.758 4.320 0.001 0.000 0.317 91 A C -0.462 177.043 177.584 -0.132 0.000 1.220 91 A CA -0.638 51.065 52.037 -0.558 0.000 0.835 91 A CB 0.638 18.988 19.000 -1.084 0.000 1.180 91 A HN 0.600 8.750 8.150 -0.000 0.000 0.500 92 E N 1.228 121.444 120.200 0.026 0.000 2.166 92 E HA 0.523 4.873 4.350 0.001 0.000 0.275 92 E C -1.238 175.414 176.600 0.086 0.000 0.941 92 E CA -0.636 55.797 56.400 0.055 0.000 0.784 92 E CB 2.259 32.011 29.700 0.088 0.000 1.115 92 E HN 0.366 8.726 8.360 -0.000 0.000 0.399 93 V N 3.811 123.776 119.914 0.086 0.000 2.409 93 V HA 0.293 4.413 4.120 0.001 0.000 0.290 93 V C -0.580 175.669 176.094 0.259 0.000 1.017 93 V CA -0.792 61.608 62.300 0.167 0.000 0.841 93 V CB 1.547 33.455 31.823 0.141 0.000 1.003 93 V HN 0.399 8.589 8.190 -0.000 0.000 0.426 94 V N 6.672 126.748 119.914 0.270 0.000 2.448 94 V HA 0.753 4.874 4.120 0.001 0.000 0.295 94 V C -0.575 175.747 176.094 0.380 0.000 1.025 94 V CA -0.524 61.930 62.300 0.256 0.000 0.859 94 V CB 1.322 33.259 31.823 0.190 0.000 0.988 94 V HN 0.824 9.014 8.190 -0.000 0.000 0.431 95 F N 0.964 120.993 119.950 0.131 0.000 2.693 95 F HA 0.709 5.237 4.527 0.001 0.000 0.309 95 F C -0.432 175.432 175.800 0.108 0.000 1.129 95 F CA -0.962 57.098 58.000 0.100 0.000 0.948 95 F CB 1.157 40.193 39.000 0.060 0.000 1.315 95 F HN 0.230 8.530 8.300 -0.000 0.000 0.447 96 T N 2.175 116.836 114.554 0.179 0.000 2.817 96 T HA 0.710 5.061 4.350 0.001 0.000 0.293 96 T C -0.132 174.653 174.700 0.143 0.000 0.964 96 T CA 0.089 62.234 62.100 0.074 0.000 1.085 96 T CB 0.955 69.869 68.868 0.076 0.000 0.921 96 T HN 0.934 9.174 8.240 -0.000 0.000 0.502 97 A N 3.373 126.191 122.820 -0.003 0.000 2.374 97 A HA 0.681 5.002 4.320 0.001 0.000 0.317 97 A C 0.532 178.066 177.584 -0.082 0.000 1.094 97 A CA -0.897 51.069 52.037 -0.119 0.000 0.765 97 A CB 0.521 19.147 19.000 -0.622 0.000 1.268 97 A HN 0.830 8.980 8.150 -0.000 0.000 0.438 98 N N 0.681 119.420 118.700 0.065 0.000 2.714 98 N HA -0.182 4.559 4.740 0.001 0.000 0.250 98 N C 0.201 175.723 175.510 0.020 0.000 1.117 98 N CA 1.341 54.407 53.050 0.027 0.000 0.719 98 N CB -0.740 37.663 38.487 -0.141 0.000 1.081 98 N HN 0.920 9.300 8.380 -0.000 0.000 0.557 99 D N -1.208 119.221 120.400 0.048 0.000 2.355 99 D HA 0.028 4.668 4.640 0.001 0.000 0.218 99 D C 0.242 176.560 176.300 0.031 0.000 1.004 99 D CA 0.376 54.393 54.000 0.028 0.000 0.880 99 D CB -0.047 40.770 40.800 0.029 0.000 0.911 99 D HN 0.132 8.502 8.370 -0.000 0.000 0.528 100 S N -0.206 115.520 115.700 0.043 0.000 2.751 100 S HA 0.586 5.057 4.470 0.001 0.000 0.247 100 S C 0.446 175.064 174.600 0.029 0.000 1.103 100 S CA -0.253 57.967 58.200 0.033 0.000 1.090 100 S CB 0.868 64.089 63.200 0.035 0.000 0.928 100 S HN 0.723 9.033 8.310 -0.000 0.000 0.502 101 G N 2.625 111.442 108.800 0.028 0.000 2.663 101 G HA2 -0.064 3.897 3.960 0.001 0.000 0.686 101 G HA3 -0.064 3.897 3.960 0.001 0.000 0.686 101 G C -3.508 171.414 174.900 0.037 0.000 1.288 101 G CA -1.372 43.744 45.100 0.026 0.000 0.836 101 G HN 0.121 8.411 8.290 -0.000 0.000 0.584 102 P HA 0.402 4.822 4.420 -0.000 0.000 0.268 102 P C -0.127 177.206 177.300 0.055 0.000 1.204 102 P CA 0.127 63.267 63.100 0.066 0.000 0.768 102 P CB 0.636 32.379 31.700 0.072 0.000 0.842 103 R N 2.481 123.035 120.500 0.089 0.000 2.836 103 R HA 0.504 4.844 4.340 0.001 0.000 0.269 103 R C -0.006 176.257 176.300 -0.062 0.000 1.010 103 R CA -0.986 55.057 56.100 -0.094 0.000 0.930 103 R CB 1.846 31.924 30.300 -0.371 0.000 1.218 103 R HN 0.456 8.726 8.270 -0.000 0.000 0.473 104 R N 1.121 121.498 120.500 -0.205 0.000 2.338 104 R HA 0.418 4.759 4.340 0.001 0.000 0.317 104 R C -0.898 175.239 176.300 -0.272 0.000 0.968 104 R CA -0.455 55.598 56.100 -0.078 0.000 0.849 104 R CB 1.075 31.352 30.300 -0.038 0.000 1.128 104 R HN 0.436 8.706 8.270 -0.000 0.000 0.448 105 Y N 0.531 120.862 120.300 0.052 0.000 2.341 105 Y HA 0.296 4.846 4.550 0.001 0.000 0.338 105 Y C 0.231 176.083 175.900 -0.080 0.000 0.965 105 Y CA -0.668 57.420 58.100 -0.019 0.000 1.108 105 Y CB 2.440 40.905 38.460 0.008 0.000 1.180 105 Y HN 0.401 8.681 8.280 -0.000 0.000 0.458 106 T N 5.322 119.887 114.554 0.018 0.000 2.772 106 T HA 0.462 4.813 4.350 0.001 0.000 0.288 106 T C -0.488 174.176 174.700 -0.060 0.000 0.994 106 T CA -0.522 61.555 62.100 -0.038 0.000 0.951 106 T CB 0.326 69.163 68.868 -0.051 0.000 0.933 106 T HN 0.261 8.501 8.240 -0.000 0.000 0.447 107 I N 3.553 124.074 120.570 -0.082 0.000 2.307 107 I HA 0.527 4.698 4.170 0.001 0.000 0.289 107 I C 0.505 176.577 176.117 -0.075 0.000 1.021 107 I CA -0.935 60.307 61.300 -0.096 0.000 1.224 107 I CB 0.303 38.242 38.000 -0.102 0.000 1.376 107 I HN 0.635 8.845 8.210 -0.000 0.000 0.470 108 A N 5.652 128.439 122.820 -0.055 0.000 2.324 108 A HA 0.927 5.248 4.320 0.001 0.000 0.330 108 A C -0.300 177.272 177.584 -0.021 0.000 1.165 108 A CA -0.489 51.522 52.037 -0.043 0.000 0.813 108 A CB 1.377 20.358 19.000 -0.031 0.000 1.197 108 A HN 0.800 8.950 8.150 -0.000 0.000 0.484 109 A N 1.361 124.165 122.820 -0.026 0.000 2.422 109 A HA 0.659 4.980 4.320 0.001 0.000 0.302 109 A C -1.377 176.215 177.584 0.014 0.000 1.041 109 A CA -0.408 51.631 52.037 0.004 0.000 0.708 109 A CB 1.207 20.180 19.000 -0.045 0.000 1.257 109 A HN 1.526 9.676 8.150 -0.000 0.000 0.414 110 L N 3.325 124.595 121.223 0.078 0.000 2.298 110 L HA 0.653 4.993 4.340 0.001 0.000 0.284 110 L C -1.240 175.740 176.870 0.183 0.000 1.013 110 L CA -0.216 54.682 54.840 0.098 0.000 0.824 110 L CB 0.815 42.929 42.059 0.092 0.000 1.221 110 L HN 0.616 8.846 8.230 -0.000 0.000 0.418 111 L N 4.323 125.672 121.223 0.210 0.000 2.309 111 L HA 0.691 5.031 4.340 0.001 0.000 0.282 111 L C -0.009 177.228 176.870 0.611 0.000 1.036 111 L CA -0.354 54.732 54.840 0.410 0.000 0.806 111 L CB 1.631 43.889 42.059 0.332 0.000 1.220 111 L HN 0.617 8.847 8.230 -0.000 0.000 0.429 112 S N 1.912 117.932 115.700 0.534 0.000 2.599 112 S HA 0.444 4.915 4.470 0.001 0.000 0.287 112 S C -2.078 172.449 174.600 -0.121 0.000 1.105 112 S CA -0.970 57.370 58.200 0.234 0.000 0.899 112 S CB 2.409 65.690 63.200 0.135 0.000 1.100 112 S HN 0.352 8.662 8.310 -0.000 0.000 0.482 113 P HA -0.043 4.377 4.420 -0.000 0.000 0.216 113 P C 0.030 177.245 177.300 -0.142 0.000 1.150 113 P CA 1.347 63.998 63.100 -0.749 0.000 0.837 113 P CB 0.069 31.445 31.700 -0.540 0.000 0.786 114 Y N -1.913 118.327 120.300 -0.099 0.000 2.660 114 Y HA 0.478 5.029 4.550 0.001 0.000 0.254 114 Y C 0.525 176.493 175.900 0.115 0.000 1.176 114 Y CA -0.125 57.966 58.100 -0.014 0.000 1.195 114 Y CB 0.618 38.995 38.460 -0.138 0.000 1.190 114 Y HN -0.188 8.092 8.280 -0.000 0.000 0.535 115 S N 0.064 115.955 115.700 0.319 0.000 2.547 115 S HA 0.645 5.115 4.470 0.001 0.000 0.270 115 S C -1.861 172.895 174.600 0.260 0.000 1.150 115 S CA -0.499 57.844 58.200 0.238 0.000 0.850 115 S CB 0.782 64.047 63.200 0.108 0.000 1.118 115 S HN 0.190 8.500 8.310 -0.000 0.000 0.461 116 Y N -0.063 120.272 120.300 0.057 0.000 2.571 116 Y HA 0.845 5.395 4.550 0.001 0.000 0.341 116 Y C -0.614 175.292 175.900 0.010 0.000 1.076 116 Y CA -0.915 57.208 58.100 0.038 0.000 1.029 116 Y CB 1.129 39.592 38.460 0.006 0.000 1.308 116 Y HN 0.520 8.800 8.280 -0.000 0.000 0.461 117 S N 0.897 116.726 115.700 0.215 0.000 2.532 117 S HA 0.777 5.248 4.470 0.001 0.000 0.301 117 S C -1.217 173.509 174.600 0.210 0.000 1.083 117 S CA -0.300 57.973 58.200 0.121 0.000 1.025 117 S CB 1.674 64.916 63.200 0.070 0.000 1.056 117 S HN 0.985 9.295 8.310 -0.000 0.000 0.494 118 T N 1.828 116.471 114.554 0.148 0.000 2.952 118 T HA 0.631 4.982 4.350 0.001 0.000 0.305 118 T C -1.217 173.513 174.700 0.051 0.000 1.064 118 T CA -0.301 61.865 62.100 0.110 0.000 1.008 118 T CB 1.680 70.634 68.868 0.143 0.000 1.078 118 T HN 0.610 8.850 8.240 -0.000 0.000 0.459 119 T N 2.275 116.839 114.554 0.018 0.000 2.909 119 T HA 0.776 5.126 4.350 0.001 0.000 0.299 119 T C -1.237 173.444 174.700 -0.031 0.000 1.073 119 T CA -0.354 61.745 62.100 -0.002 0.000 0.999 119 T CB 1.244 70.112 68.868 0.000 0.000 1.098 119 T HN 0.918 9.158 8.240 -0.000 0.000 0.477 120 A N 3.038 125.833 122.820 -0.042 0.000 2.318 120 A HA 0.761 5.082 4.320 0.001 0.000 0.324 120 A C -0.828 176.729 177.584 -0.045 0.000 1.170 120 A CA -0.538 51.459 52.037 -0.068 0.000 0.810 120 A CB 1.127 20.065 19.000 -0.104 0.000 1.198 120 A HN 0.709 8.859 8.150 -0.000 0.000 0.484 121 V N 3.411 123.295 119.914 -0.050 0.000 2.357 121 V HA 0.417 4.538 4.120 0.001 0.000 0.284 121 V C -0.438 175.601 176.094 -0.091 0.000 1.018 121 V CA -0.432 61.835 62.300 -0.055 0.000 0.841 121 V CB 1.211 33.006 31.823 -0.046 0.000 0.991 121 V HN 0.622 8.812 8.190 -0.000 0.000 0.437 122 V N 4.674 124.515 119.914 -0.122 0.000 2.409 122 V HA 0.712 4.833 4.120 0.001 0.000 0.291 122 V C 0.264 176.242 176.094 -0.193 0.000 1.020 122 V CA -0.308 61.843 62.300 -0.248 0.000 0.848 122 V CB 1.981 33.652 31.823 -0.253 0.000 0.990 122 V HN 1.002 9.192 8.190 -0.000 0.000 0.430 123 T N 0.707 115.133 114.554 -0.215 0.000 2.916 123 T HA 0.515 4.866 4.350 0.001 0.000 0.292 123 T C -0.585 174.038 174.700 -0.128 0.000 1.055 123 T CA -0.862 61.160 62.100 -0.131 0.000 1.009 123 T CB 2.080 70.897 68.868 -0.086 0.000 1.118 123 T HN 0.409 8.649 8.240 -0.000 0.000 0.497 124 N N 2.375 121.028 118.700 -0.078 0.000 2.479 124 N HA 0.436 5.177 4.740 0.001 0.000 0.285 124 N C -1.884 173.607 175.510 -0.033 0.000 1.075 124 N CA -1.397 51.621 53.050 -0.054 0.000 0.967 124 N CB 0.686 39.151 38.487 -0.036 0.000 1.137 124 N HN 0.577 8.957 8.380 -0.000 0.000 0.472 125 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 125 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 125 P CB 0.000 31.709 31.700 0.015 0.000 0.726