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 1v13_1_B DATA FIRST_RESID 8 DATA SEQUENCE PGKATGKGKP VGDKWLDDAG KDSGAPIPDR IADKLRDKEF KSFDDFRKAV DATA SEQUENCE WEEVSKDPEL SKNLNPSNKS SVSKGYSPFT PKNQQVGGRK VYELHADKPI DATA SEQUENCE SQGGEVYDMD NIRVTTPKRH IDIHRG 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 8 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 8 P C 0.000 177.372 177.300 0.119 0.000 1.155 8 P CA 0.000 63.174 63.100 0.123 0.000 0.800 8 P CB 0.000 31.749 31.700 0.082 0.000 0.726 9 G N 1.120 110.052 108.800 0.219 0.000 2.619 9 G HA2 0.704 4.662 3.960 -0.003 0.000 0.296 9 G HA3 0.704 4.662 3.960 -0.003 0.000 0.296 9 G C -1.455 173.635 174.900 0.317 0.000 1.334 9 G CA -0.840 44.374 45.100 0.191 0.000 0.934 9 G HN 0.512 8.802 8.290 -0.000 0.000 0.476 10 K N 0.131 120.660 120.400 0.215 0.000 2.207 10 K HA 0.659 4.977 4.320 -0.003 0.000 0.255 10 K C -0.129 176.630 176.600 0.265 0.000 0.941 10 K CA -0.584 55.822 56.287 0.199 0.000 0.825 10 K CB 2.497 35.045 32.500 0.080 0.000 1.119 10 K HN 0.602 8.852 8.250 -0.000 0.000 0.430 11 A N 1.750 124.760 122.820 0.316 0.000 2.363 11 A HA 0.431 4.749 4.320 -0.003 0.000 0.270 11 A C 0.125 177.796 177.584 0.145 0.000 1.121 11 A CA -0.098 52.096 52.037 0.260 0.000 0.800 11 A CB 0.133 19.376 19.000 0.404 0.000 1.052 11 A HN 0.776 8.926 8.150 -0.000 0.000 0.493 12 T N -1.217 113.396 114.554 0.099 0.000 2.838 12 T HA 0.856 5.204 4.350 -0.003 0.000 0.292 12 T C 0.494 175.224 174.700 0.050 0.000 1.113 12 T CA 0.172 62.307 62.100 0.059 0.000 1.008 12 T CB 1.622 70.510 68.868 0.034 0.000 1.259 12 T HN 2.184 10.424 8.240 -0.000 0.000 0.520 13 G N 0.773 109.592 108.800 0.031 0.000 4.020 13 G HA2 0.047 4.006 3.960 -0.003 0.000 0.195 13 G HA3 0.047 4.006 3.960 -0.003 0.000 0.195 13 G C 0.441 175.349 174.900 0.013 0.000 1.819 13 G CA 0.888 46.003 45.100 0.025 0.000 1.109 13 G HN 1.194 9.484 8.290 -0.000 0.000 0.385 14 K N -1.419 118.986 120.400 0.008 0.000 3.374 14 K HA 0.022 4.340 4.320 -0.003 0.000 0.436 14 K C 2.094 178.682 176.600 -0.020 0.000 0.381 14 K CA 2.840 59.122 56.287 -0.008 0.000 1.923 14 K CB -1.804 30.692 32.500 -0.007 0.000 0.654 14 K HN 2.520 10.770 8.250 -0.000 0.000 0.432 15 G N 0.289 109.082 108.800 -0.012 0.000 2.601 15 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.261 15 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.261 15 G C -0.625 174.258 174.900 -0.027 0.000 1.289 15 G CA 0.642 45.728 45.100 -0.023 0.000 0.920 15 G HN 0.286 8.576 8.290 -0.000 0.000 0.571 16 K N 0.897 121.272 120.400 -0.041 0.000 2.477 16 K HA 0.662 4.980 4.320 -0.003 0.000 0.255 16 K C -2.658 173.905 176.600 -0.062 0.000 0.952 16 K CA -1.596 54.670 56.287 -0.034 0.000 0.826 16 K CB 2.343 34.839 32.500 -0.007 0.000 1.331 16 K HN 0.379 8.629 8.250 -0.000 0.000 0.437 17 P HA 0.055 4.475 4.420 -0.000 0.000 0.268 17 P C -1.001 176.268 177.300 -0.051 0.000 1.204 17 P CA -0.481 62.581 63.100 -0.063 0.000 0.768 17 P CB 0.596 32.272 31.700 -0.040 0.000 0.842 18 V N 0.307 120.173 119.914 -0.080 0.000 3.130 18 V HA 0.952 5.071 4.120 -0.003 0.000 0.310 18 V C 0.132 176.209 176.094 -0.028 0.000 1.158 18 V CA -0.869 61.411 62.300 -0.033 0.000 1.029 18 V CB 1.715 33.507 31.823 -0.051 0.000 1.057 18 V HN 0.620 8.810 8.190 -0.000 0.000 0.436 19 G N 0.345 109.172 108.800 0.045 0.000 2.568 19 G HA2 0.478 4.436 3.960 -0.003 0.000 0.293 19 G HA3 0.478 4.436 3.960 -0.003 0.000 0.293 19 G C -0.472 174.489 174.900 0.101 0.000 1.347 19 G CA -0.178 44.950 45.100 0.048 0.000 1.039 19 G HN 1.134 9.424 8.290 -0.000 0.000 0.523 20 D N -1.521 118.938 120.400 0.098 0.000 2.423 20 D HA 0.062 4.700 4.640 -0.003 0.000 0.238 20 D C -0.102 176.301 176.300 0.172 0.000 1.142 20 D CA 0.270 54.364 54.000 0.158 0.000 0.884 20 D CB 1.120 41.980 40.800 0.100 0.000 1.199 20 D HN 0.492 8.862 8.370 -0.000 0.000 0.438 21 K N 0.135 120.652 120.400 0.195 0.000 3.470 21 K HA -0.136 4.182 4.320 -0.003 0.000 0.305 21 K C 1.162 177.839 176.600 0.129 0.000 1.363 21 K CA 0.964 57.319 56.287 0.113 0.000 0.927 21 K CB -1.531 31.016 32.500 0.078 0.000 1.355 21 K HN 0.742 8.992 8.250 -0.000 0.000 0.466 22 W N 0.289 121.586 121.300 -0.005 0.000 2.350 22 W HA -0.126 4.533 4.660 -0.003 0.000 0.289 22 W C 0.788 177.296 176.519 -0.019 0.000 1.215 22 W CA 0.948 58.285 57.345 -0.014 0.000 1.236 22 W CB -0.900 28.543 29.460 -0.028 0.000 1.130 22 W HN 0.173 8.353 8.180 -0.000 0.000 0.541 23 L N 1.108 121.883 121.223 -0.746 0.000 2.478 23 L HA -0.097 4.241 4.340 -0.003 0.000 0.223 23 L C 1.979 178.698 176.870 -0.252 0.000 1.140 23 L CA 0.976 55.358 54.840 -0.765 0.000 0.842 23 L CB -0.679 40.780 42.059 -0.999 0.000 0.953 23 L HN -0.212 8.018 8.230 -0.000 0.000 0.452 24 D N 0.141 120.469 120.400 -0.120 0.000 2.178 24 D HA -0.171 4.468 4.640 -0.003 0.000 0.201 24 D C 1.427 177.731 176.300 0.006 0.000 0.980 24 D CA 1.063 55.053 54.000 -0.017 0.000 0.842 24 D CB -0.108 40.694 40.800 0.005 0.000 0.948 24 D HN 0.206 8.576 8.370 -0.000 0.000 0.472 25 D N -0.302 120.099 120.400 0.001 0.000 2.363 25 D HA 0.061 4.700 4.640 -0.003 0.000 0.226 25 D C 1.678 177.996 176.300 0.030 0.000 1.020 25 D CA 0.240 54.256 54.000 0.026 0.000 0.892 25 D CB -0.080 40.750 40.800 0.049 0.000 0.900 25 D HN 0.125 8.495 8.370 -0.000 0.000 0.531 26 A N 0.148 122.984 122.820 0.025 0.000 2.119 26 A HA 0.125 4.443 4.320 -0.003 0.000 0.217 26 A C 2.045 179.682 177.584 0.087 0.000 1.153 26 A CA 1.199 53.278 52.037 0.071 0.000 0.692 26 A CB -0.199 18.883 19.000 0.137 0.000 0.799 26 A HN 0.247 8.397 8.150 -0.000 0.000 0.458 27 G N -0.299 108.542 108.800 0.068 0.000 3.434 27 G HA2 0.360 4.318 3.960 -0.003 0.000 0.258 27 G HA3 0.360 4.318 3.960 -0.003 0.000 0.258 27 G C 0.230 175.144 174.900 0.023 0.000 1.128 27 G CA -0.342 44.781 45.100 0.039 0.000 0.792 27 G HN 0.488 8.778 8.290 -0.000 0.000 0.539 28 K N 0.681 121.096 120.400 0.025 0.000 2.385 28 K HA 0.462 4.780 4.320 -0.003 0.000 0.248 28 K C -0.389 176.223 176.600 0.020 0.000 0.955 28 K CA -0.949 55.349 56.287 0.019 0.000 0.816 28 K CB 2.029 34.543 32.500 0.023 0.000 1.250 28 K HN -0.079 8.171 8.250 -0.000 0.000 0.434 29 D N 0.510 120.919 120.400 0.015 0.000 3.574 29 D HA -0.239 4.399 4.640 -0.003 0.000 0.153 29 D C 0.448 176.760 176.300 0.020 0.000 0.965 29 D CA 1.635 55.647 54.000 0.020 0.000 1.047 29 D CB -0.935 39.882 40.800 0.029 0.000 0.492 29 D HN 0.552 8.922 8.370 -0.000 0.000 0.492 30 S N 1.529 117.257 115.700 0.046 0.000 2.634 30 S HA 0.484 4.952 4.470 -0.003 0.000 0.221 30 S C 0.867 175.528 174.600 0.102 0.000 0.952 30 S CA 0.743 58.991 58.200 0.081 0.000 0.930 30 S CB 0.507 63.774 63.200 0.112 0.000 0.780 30 S HN 0.917 9.227 8.310 -0.000 0.000 0.498 31 G N 1.089 109.929 108.800 0.067 0.000 2.566 31 G HA2 0.233 4.191 3.960 -0.003 0.000 0.599 31 G HA3 0.233 4.191 3.960 -0.003 0.000 0.599 31 G C -0.515 174.438 174.900 0.089 0.000 1.292 31 G CA -0.729 44.416 45.100 0.076 0.000 0.922 31 G HN 0.637 8.927 8.290 -0.000 0.000 0.514 32 A N 1.219 124.096 122.820 0.094 0.000 2.304 32 A HA 0.882 5.201 4.320 -0.003 0.000 0.301 32 A C -1.479 176.214 177.584 0.181 0.000 1.132 32 A CA -0.748 51.372 52.037 0.138 0.000 0.819 32 A CB 0.656 19.726 19.000 0.116 0.000 1.094 32 A HN 0.793 8.943 8.150 -0.000 0.000 0.492 33 P HA 0.156 4.576 4.420 -0.000 0.000 0.272 33 P C -0.321 177.053 177.300 0.123 0.000 1.230 33 P CA -0.187 62.984 63.100 0.119 0.000 0.788 33 P CB 0.463 32.205 31.700 0.070 0.000 0.949 34 I N 2.359 122.955 120.570 0.043 0.000 2.618 34 I HA 0.062 4.230 4.170 -0.003 0.000 0.284 34 I C -1.965 174.060 176.117 -0.153 0.000 1.146 34 I CA -1.796 59.468 61.300 -0.060 0.000 1.425 34 I CB -0.501 37.465 38.000 -0.057 0.000 1.383 34 I HN 0.151 8.361 8.210 -0.000 0.000 0.562 35 P HA 0.047 4.467 4.420 -0.000 0.000 0.271 35 P C 0.298 177.457 177.300 -0.236 0.000 1.218 35 P CA -0.169 62.710 63.100 -0.368 0.000 0.780 35 P CB 0.551 31.860 31.700 -0.651 0.000 0.901 36 D N 3.303 123.600 120.400 -0.170 0.000 2.144 36 D HA -0.191 4.447 4.640 -0.003 0.000 0.199 36 D C 1.352 177.582 176.300 -0.116 0.000 0.984 36 D CA 1.576 55.508 54.000 -0.114 0.000 0.834 36 D CB -0.547 40.205 40.800 -0.081 0.000 0.955 36 D HN 0.297 8.667 8.370 -0.000 0.000 0.465 37 R N -0.226 120.187 120.500 -0.145 0.000 2.096 37 R HA -0.041 4.297 4.340 -0.003 0.000 0.235 37 R C 2.174 178.393 176.300 -0.135 0.000 1.127 37 R CA 0.801 56.823 56.100 -0.129 0.000 0.968 37 R CB -0.186 30.028 30.300 -0.143 0.000 0.861 37 R HN 0.250 8.520 8.270 -0.000 0.000 0.440 38 I N 0.701 121.160 120.570 -0.185 0.000 2.233 38 I HA -0.142 4.026 4.170 -0.003 0.000 0.243 38 I C 2.539 178.579 176.117 -0.129 0.000 1.093 38 I CA 1.130 62.315 61.300 -0.192 0.000 1.380 38 I CB -1.490 36.337 38.000 -0.290 0.000 1.067 38 I HN 0.094 8.304 8.210 -0.000 0.000 0.413 39 A N 0.461 123.217 122.820 -0.106 0.000 1.978 39 A HA -0.223 4.095 4.320 -0.003 0.000 0.220 39 A C 1.929 179.503 177.584 -0.018 0.000 1.170 39 A CA 2.032 54.046 52.037 -0.039 0.000 0.636 39 A CB -0.565 18.417 19.000 -0.029 0.000 0.810 39 A HN 0.382 8.532 8.150 -0.000 0.000 0.448 40 D N -0.678 119.698 120.400 -0.039 0.000 2.249 40 D HA -0.026 4.612 4.640 -0.003 0.000 0.205 40 D C 1.794 178.082 176.300 -0.019 0.000 0.962 40 D CA 0.655 54.640 54.000 -0.025 0.000 0.860 40 D CB -0.089 40.690 40.800 -0.035 0.000 0.955 40 D HN 0.243 8.613 8.370 -0.000 0.000 0.505 41 K N 0.323 120.704 120.400 -0.032 0.000 2.155 41 K HA 0.062 4.380 4.320 -0.003 0.000 0.203 41 K C 1.927 178.535 176.600 0.012 0.000 1.052 41 K CA 0.342 56.615 56.287 -0.022 0.000 0.948 41 K CB 0.105 32.577 32.500 -0.046 0.000 0.728 41 K HN 0.261 8.511 8.250 -0.000 0.000 0.448 42 L N 1.353 122.596 121.223 0.034 0.000 2.554 42 L HA 0.082 4.420 4.340 -0.003 0.000 0.225 42 L C 0.845 177.809 176.870 0.156 0.000 1.104 42 L CA -0.208 54.708 54.840 0.127 0.000 0.866 42 L CB -0.014 42.127 42.059 0.135 0.000 1.047 42 L HN 0.122 8.352 8.230 -0.000 0.000 0.468 43 R N 0.415 120.968 120.500 0.088 0.000 2.585 43 R HA -0.092 4.246 4.340 -0.003 0.000 0.275 43 R C -0.015 176.320 176.300 0.058 0.000 1.018 43 R CA 0.196 56.343 56.100 0.077 0.000 1.072 43 R CB 0.034 30.358 30.300 0.041 0.000 0.953 43 R HN 0.013 8.283 8.270 -0.000 0.000 0.419 44 D N 0.342 120.779 120.400 0.061 0.000 2.945 44 D HA -0.146 4.493 4.640 -0.003 0.000 0.225 44 D C -1.034 175.259 176.300 -0.011 0.000 1.158 44 D CA 1.401 55.417 54.000 0.026 0.000 0.805 44 D CB -0.385 40.420 40.800 0.008 0.000 1.098 44 D HN 0.622 8.992 8.370 -0.000 0.000 0.426 45 K N 0.475 120.871 120.400 -0.007 0.000 2.098 45 K HA 0.512 4.830 4.320 -0.003 0.000 0.261 45 K C -0.120 176.263 176.600 -0.361 0.000 0.987 45 K CA -0.466 55.700 56.287 -0.202 0.000 0.916 45 K CB 1.131 33.483 32.500 -0.247 0.000 1.039 45 K HN 0.155 8.405 8.250 -0.000 0.000 0.455 46 E N 1.888 121.774 120.200 -0.522 0.000 2.175 46 E HA 0.346 4.694 4.350 -0.003 0.000 0.278 46 E C -1.266 174.885 176.600 -0.749 0.000 0.969 46 E CA -0.522 55.639 56.400 -0.398 0.000 0.796 46 E CB 0.563 30.152 29.700 -0.185 0.000 1.104 46 E HN 0.302 8.662 8.360 -0.000 0.000 0.395 47 F N 3.012 123.017 119.950 0.092 0.000 2.493 47 F HA 0.340 4.865 4.527 -0.003 0.000 0.329 47 F C 1.048 176.932 175.800 0.140 0.000 1.126 47 F CA -0.811 57.237 58.000 0.079 0.000 0.937 47 F CB 1.700 40.687 39.000 -0.021 0.000 1.146 47 F HN 0.426 8.726 8.300 -0.000 0.000 0.442 48 K N 0.766 121.314 120.400 0.248 0.000 2.148 48 K HA -0.013 4.306 4.320 -0.003 0.000 0.204 48 K C 0.474 177.213 176.600 0.233 0.000 1.050 48 K CA 1.072 57.474 56.287 0.190 0.000 0.942 48 K CB 0.103 32.681 32.500 0.131 0.000 0.724 48 K HN 0.659 8.909 8.250 -0.000 0.000 0.446 49 S N -1.916 113.957 115.700 0.289 0.000 2.607 49 S HA 0.204 4.673 4.470 -0.003 0.000 0.273 49 S C 0.215 175.046 174.600 0.385 0.000 1.148 49 S CA -0.977 57.404 58.200 0.301 0.000 0.833 49 S CB 0.671 64.005 63.200 0.224 0.000 1.130 49 S HN 0.091 8.401 8.310 -0.000 0.000 0.470 50 F N 1.494 121.613 119.950 0.281 0.000 2.171 50 F HA -0.011 4.514 4.527 -0.003 0.000 0.300 50 F C 1.891 177.817 175.800 0.208 0.000 1.090 50 F CA 1.999 60.194 58.000 0.326 0.000 1.293 50 F CB -0.241 38.922 39.000 0.272 0.000 1.013 50 F HN 0.741 9.041 8.300 -0.000 0.000 0.486 51 D N 0.494 121.070 120.400 0.293 0.000 2.123 51 D HA -0.194 4.444 4.640 -0.003 0.000 0.196 51 D C 1.770 178.090 176.300 0.033 0.000 0.992 51 D CA 1.612 55.705 54.000 0.155 0.000 0.833 51 D CB -0.305 40.600 40.800 0.175 0.000 0.954 51 D HN 0.405 8.775 8.370 -0.000 0.000 0.455 52 D N -0.693 119.747 120.400 0.067 0.000 2.224 52 D HA -0.112 4.526 4.640 -0.003 0.000 0.205 52 D C 1.885 178.095 176.300 -0.150 0.000 0.965 52 D CA 0.205 54.249 54.000 0.073 0.000 0.852 52 D CB -0.230 40.711 40.800 0.234 0.000 0.947 52 D HN 0.257 8.627 8.370 -0.000 0.000 0.494 53 F N 2.197 121.771 119.950 -0.626 0.000 2.163 53 F HA -0.068 4.457 4.527 -0.002 0.000 0.297 53 F C 2.247 177.510 175.800 -0.895 0.000 1.094 53 F CA 0.892 58.055 58.000 -1.395 0.000 1.290 53 F CB 0.020 37.862 39.000 -1.931 0.000 1.017 53 F HN -0.281 8.019 8.300 -0.000 0.000 0.483 54 R N 1.673 121.729 120.500 -0.740 0.000 2.083 54 R HA -0.216 4.123 4.340 -0.003 0.000 0.237 54 R C 2.338 178.456 176.300 -0.304 0.000 1.137 54 R CA 2.069 57.850 56.100 -0.533 0.000 0.951 54 R CB -0.911 29.274 30.300 -0.193 0.000 0.851 54 R HN 0.401 8.671 8.270 -0.000 0.000 0.434 55 K N -0.148 120.156 120.400 -0.160 0.000 2.032 55 K HA -0.146 4.172 4.320 -0.003 0.000 0.209 55 K C 1.962 178.487 176.600 -0.124 0.000 1.048 55 K CA 1.735 58.002 56.287 -0.032 0.000 0.927 55 K CB -0.246 32.272 32.500 0.031 0.000 0.712 55 K HN 0.197 8.447 8.250 -0.000 0.000 0.441 56 A N 0.872 123.538 122.820 -0.257 0.000 1.892 56 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 56 A C 2.298 179.647 177.584 -0.392 0.000 1.188 56 A CA 2.060 53.940 52.037 -0.263 0.000 0.631 56 A CB -0.904 17.948 19.000 -0.248 0.000 0.822 56 A HN 0.214 8.364 8.150 -0.000 0.000 0.447 57 V N -2.116 117.371 119.914 -0.711 0.000 2.252 57 V HA -0.331 3.787 4.120 -0.003 0.000 0.249 57 V C 2.312 178.062 176.094 -0.574 0.000 1.056 57 V CA 2.192 64.014 62.300 -0.797 0.000 1.022 57 V CB -1.070 30.055 31.823 -1.164 0.000 0.641 57 V HN 0.822 9.012 8.190 -0.000 0.000 0.445 58 W N -0.014 121.163 121.300 -0.204 0.000 2.453 58 W HA -0.022 4.637 4.660 -0.001 0.000 0.289 58 W C 2.501 178.968 176.519 -0.085 0.000 1.215 58 W CA 0.740 58.025 57.345 -0.101 0.000 1.297 58 W CB -0.277 29.145 29.460 -0.064 0.000 1.113 58 W HN 0.215 8.395 8.180 -0.000 0.000 0.551 59 E N 0.480 120.726 120.200 0.076 0.000 2.118 59 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 59 E C 1.893 178.489 176.600 -0.008 0.000 0.992 59 E CA 1.226 57.640 56.400 0.024 0.000 0.804 59 E CB -0.190 29.507 29.700 -0.005 0.000 0.741 59 E HN 0.227 8.587 8.360 -0.000 0.000 0.458 60 E N 0.385 120.545 120.200 -0.067 0.000 2.152 60 E HA -0.102 4.247 4.350 -0.003 0.000 0.192 60 E C 2.275 178.832 176.600 -0.072 0.000 0.983 60 E CA 0.421 56.769 56.400 -0.087 0.000 0.818 60 E CB -0.110 29.504 29.700 -0.144 0.000 0.758 60 E HN 0.120 8.480 8.360 -0.000 0.000 0.467 61 V N 1.950 121.838 119.914 -0.044 0.000 2.343 61 V HA -0.263 3.855 4.120 -0.003 0.000 0.247 61 V C 2.504 178.649 176.094 0.084 0.000 1.051 61 V CA 2.104 64.430 62.300 0.043 0.000 1.036 61 V CB -0.737 31.226 31.823 0.234 0.000 0.654 61 V HN 0.333 8.523 8.190 -0.000 0.000 0.451 62 S N -0.188 115.568 115.700 0.093 0.000 2.447 62 S HA -0.142 4.326 4.470 -0.003 0.000 0.233 62 S C 1.579 176.197 174.600 0.029 0.000 1.006 62 S CA 0.919 59.160 58.200 0.068 0.000 0.957 62 S CB -0.388 62.844 63.200 0.053 0.000 0.773 62 S HN 0.658 8.968 8.310 -0.000 0.000 0.507 63 K N 1.303 121.708 120.400 0.007 0.000 2.469 63 K HA 0.206 4.524 4.320 -0.003 0.000 0.201 63 K C -0.281 176.307 176.600 -0.020 0.000 1.028 63 K CA 0.078 56.359 56.287 -0.009 0.000 1.170 63 K CB 0.116 32.605 32.500 -0.018 0.000 0.874 63 K HN 0.322 8.572 8.250 -0.000 0.000 0.507 64 D N 0.827 121.217 120.400 -0.017 0.000 2.389 64 D HA 0.131 4.769 4.640 -0.003 0.000 0.256 64 D C -2.132 174.159 176.300 -0.015 0.000 1.239 64 D CA -2.274 51.705 54.000 -0.034 0.000 0.925 64 D CB 1.605 42.361 40.800 -0.075 0.000 1.145 64 D HN -0.205 8.165 8.370 -0.000 0.000 0.542 65 P HA -0.249 4.171 4.420 -0.000 0.000 0.214 65 P C 1.169 178.474 177.300 0.009 0.000 1.099 65 P CA 1.366 64.467 63.100 0.002 0.000 0.976 65 P CB 0.348 32.045 31.700 -0.005 0.000 0.774 66 E N -0.974 119.221 120.200 -0.009 0.000 2.204 66 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 66 E C 2.133 178.738 176.600 0.007 0.000 0.990 66 E CA 0.887 57.285 56.400 -0.004 0.000 0.821 66 E CB -0.529 29.155 29.700 -0.025 0.000 0.750 66 E HN 0.362 8.722 8.360 -0.000 0.000 0.477 67 L N 0.666 121.873 121.223 -0.026 0.000 2.341 67 L HA -0.044 4.294 4.340 -0.003 0.000 0.214 67 L C 2.235 179.231 176.870 0.209 0.000 1.115 67 L CA 0.863 55.694 54.840 -0.015 0.000 0.820 67 L CB -0.063 41.861 42.059 -0.224 0.000 0.944 67 L HN 0.083 8.313 8.230 -0.000 0.000 0.452 68 S N -0.668 115.114 115.700 0.137 0.000 2.502 68 S HA -0.037 4.431 4.470 -0.003 0.000 0.215 68 S C 1.716 176.389 174.600 0.122 0.000 1.009 68 S CA -0.014 58.279 58.200 0.154 0.000 0.908 68 S CB 0.065 63.329 63.200 0.105 0.000 0.801 68 S HN 0.337 8.647 8.310 -0.000 0.000 0.505 69 K N 2.724 123.183 120.400 0.098 0.000 2.209 69 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 69 K C 1.154 177.798 176.600 0.074 0.000 1.048 69 K CA 1.815 58.145 56.287 0.072 0.000 0.940 69 K CB -0.902 31.631 32.500 0.056 0.000 0.729 69 K HN 0.456 8.706 8.250 -0.000 0.000 0.451 70 N N 0.088 118.845 118.700 0.095 0.000 2.467 70 N HA 0.110 4.848 4.740 -0.003 0.000 0.184 70 N C -0.577 174.972 175.510 0.065 0.000 1.106 70 N CA -0.153 52.942 53.050 0.075 0.000 0.892 70 N CB 0.067 38.602 38.487 0.079 0.000 0.969 70 N HN 0.081 8.461 8.380 -0.000 0.000 0.454 71 L N 2.205 123.474 121.223 0.077 0.000 2.367 71 L HA 0.090 4.428 4.340 -0.003 0.000 0.275 71 L C 0.359 177.262 176.870 0.054 0.000 1.129 71 L CA -0.693 54.187 54.840 0.066 0.000 0.839 71 L CB 0.265 42.373 42.059 0.082 0.000 1.133 71 L HN 0.308 8.538 8.230 -0.000 0.000 0.453 72 N N 4.405 123.135 118.700 0.049 0.000 2.326 72 N HA 0.110 4.849 4.740 -0.003 0.000 0.239 72 N C -2.145 173.388 175.510 0.040 0.000 1.301 72 N CA -1.450 51.624 53.050 0.040 0.000 0.909 72 N CB -0.064 38.445 38.487 0.036 0.000 1.156 72 N HN 0.190 8.570 8.380 -0.000 0.000 0.462 73 P HA -0.201 4.219 4.420 -0.000 0.000 0.216 73 P C 1.448 178.770 177.300 0.036 0.000 1.150 73 P CA 1.859 64.976 63.100 0.028 0.000 0.843 73 P CB -0.025 31.687 31.700 0.020 0.000 0.787 74 S N -0.696 115.030 115.700 0.044 0.000 2.356 74 S HA -0.183 4.286 4.470 -0.003 0.000 0.223 74 S C 1.945 176.603 174.600 0.097 0.000 1.032 74 S CA 1.530 59.771 58.200 0.070 0.000 1.005 74 S CB -1.228 62.011 63.200 0.065 0.000 0.867 74 S HN 0.014 8.324 8.310 -0.000 0.000 0.449 75 N N 1.417 120.169 118.700 0.087 0.000 2.309 75 N HA 0.044 4.783 4.740 -0.003 0.000 0.182 75 N C 1.668 177.195 175.510 0.028 0.000 1.018 75 N CA 0.914 53.999 53.050 0.059 0.000 0.876 75 N CB -0.356 38.164 38.487 0.056 0.000 0.972 75 N HN 0.572 8.952 8.380 -0.000 0.000 0.434 76 K N 0.574 120.997 120.400 0.038 0.000 2.057 76 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 76 K C 2.235 178.843 176.600 0.013 0.000 1.049 76 K CA 1.455 57.761 56.287 0.032 0.000 0.931 76 K CB -0.107 32.413 32.500 0.033 0.000 0.714 76 K HN 0.216 8.466 8.250 -0.000 0.000 0.440 77 S N 0.257 115.966 115.700 0.015 0.000 2.368 77 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 77 S C 2.097 176.675 174.600 -0.036 0.000 1.029 77 S CA 1.602 59.800 58.200 -0.004 0.000 0.988 77 S CB -0.233 62.977 63.200 0.017 0.000 0.838 77 S HN 0.104 8.414 8.310 -0.000 0.000 0.462 78 S N 1.638 117.337 115.700 -0.003 0.000 2.359 78 S HA -0.109 4.359 4.470 -0.003 0.000 0.224 78 S C 2.118 176.660 174.600 -0.096 0.000 1.035 78 S CA 1.642 59.825 58.200 -0.028 0.000 1.018 78 S CB -0.828 62.363 63.200 -0.015 0.000 0.876 78 S HN 0.806 9.116 8.310 -0.000 0.000 0.448 79 V N 1.375 121.259 119.914 -0.050 0.000 2.719 79 V HA -0.051 4.067 4.120 -0.003 0.000 0.252 79 V C 2.218 178.317 176.094 0.007 0.000 1.065 79 V CA 1.624 63.936 62.300 0.021 0.000 1.086 79 V CB -1.302 30.601 31.823 0.134 0.000 0.700 79 V HN 0.569 8.759 8.190 -0.000 0.000 0.467 80 S N 1.312 116.990 115.700 -0.036 0.000 2.400 80 S HA -0.223 4.245 4.470 -0.003 0.000 0.232 80 S C 1.794 176.329 174.600 -0.108 0.000 1.025 80 S CA 1.807 59.976 58.200 -0.052 0.000 0.993 80 S CB -0.667 62.502 63.200 -0.051 0.000 0.808 80 S HN 0.747 9.057 8.310 -0.000 0.000 0.478 81 K N 0.690 120.956 120.400 -0.224 0.000 2.387 81 K HA 0.359 4.677 4.320 -0.003 0.000 0.198 81 K C 1.190 177.613 176.600 -0.295 0.000 1.022 81 K CA 0.330 56.392 56.287 -0.375 0.000 1.128 81 K CB 0.082 32.085 32.500 -0.829 0.000 0.853 81 K HN 0.516 8.766 8.250 -0.000 0.000 0.523 82 G N 0.956 109.701 108.800 -0.092 0.000 2.159 82 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.256 82 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.256 82 G C -0.320 174.706 174.900 0.210 0.000 0.977 82 G CA -0.022 45.127 45.100 0.081 0.000 0.652 82 G HN 0.170 8.460 8.290 -0.000 0.000 0.531 83 Y N 1.104 121.387 120.300 -0.028 0.000 2.301 83 Y HA 0.693 5.241 4.550 -0.004 0.000 0.325 83 Y C 1.044 176.697 175.900 -0.412 0.000 1.203 83 Y CA -1.497 56.516 58.100 -0.145 0.000 1.255 83 Y CB 1.000 39.369 38.460 -0.151 0.000 1.232 83 Y HN 0.131 8.411 8.280 -0.000 0.000 0.501 84 S N 3.943 119.380 115.700 -0.438 0.000 2.572 84 S HA 0.287 4.755 4.470 -0.003 0.000 0.279 84 S C -2.451 171.680 174.600 -0.782 0.000 1.341 84 S CA -1.085 56.476 58.200 -1.065 0.000 1.043 84 S CB 0.184 63.046 63.200 -0.564 0.000 0.887 84 S HN 0.350 8.660 8.310 -0.000 0.000 0.516 85 P HA 0.285 4.705 4.420 -0.000 0.000 0.277 85 P C -0.800 176.329 177.300 -0.286 0.000 1.240 85 P CA -0.429 62.428 63.100 -0.405 0.000 0.798 85 P CB 0.229 31.763 31.700 -0.277 0.000 0.979 86 F N 0.232 120.123 119.950 -0.099 0.000 2.429 86 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 86 F C 1.800 177.470 175.800 -0.218 0.000 1.109 86 F CA 0.343 58.253 58.000 -0.149 0.000 1.232 86 F CB 0.291 39.231 39.000 -0.101 0.000 1.157 86 F HN 0.247 8.547 8.300 -0.000 0.000 0.564 87 T N 0.872 115.276 114.554 -0.251 0.000 2.824 87 T HA 0.426 4.775 4.350 -0.003 0.000 0.277 87 T C -2.549 172.078 174.700 -0.123 0.000 0.975 87 T CA -2.070 59.771 62.100 -0.431 0.000 0.966 87 T CB 0.802 69.291 68.868 -0.631 0.000 1.054 87 T HN 0.172 8.412 8.240 -0.000 0.000 0.533 88 P HA 0.187 4.607 4.420 -0.000 0.000 0.266 88 P C 1.017 178.284 177.300 -0.055 0.000 1.186 88 P CA 0.177 63.251 63.100 -0.042 0.000 0.767 88 P CB 0.088 31.771 31.700 -0.028 0.000 0.820 89 K N 3.016 123.390 120.400 -0.044 0.000 2.074 89 K HA -0.242 4.076 4.320 -0.003 0.000 0.209 89 K C 1.339 177.915 176.600 -0.040 0.000 1.048 89 K CA 2.378 58.638 56.287 -0.045 0.000 0.926 89 K CB -1.859 30.613 32.500 -0.045 0.000 0.713 89 K HN 0.792 9.042 8.250 -0.000 0.000 0.444 90 N N 0.388 119.067 118.700 -0.035 0.000 2.520 90 N HA -0.129 4.610 4.740 -0.003 0.000 0.185 90 N C 1.269 176.760 175.510 -0.032 0.000 1.068 90 N CA 1.173 54.206 53.050 -0.029 0.000 0.911 90 N CB 0.150 38.625 38.487 -0.021 0.000 0.961 90 N HN 0.536 8.916 8.380 -0.000 0.000 0.446 91 Q N -0.096 119.674 119.800 -0.049 0.000 2.360 91 Q HA 0.154 4.493 4.340 -0.003 0.000 0.202 91 Q C -0.126 175.835 176.000 -0.066 0.000 0.915 91 Q CA 0.236 56.002 55.803 -0.061 0.000 0.943 91 Q CB 0.332 29.012 28.738 -0.097 0.000 1.064 91 Q HN 0.671 8.941 8.270 -0.000 0.000 0.511 92 Q N 0.389 120.157 119.800 -0.052 0.000 2.230 92 Q HA 0.499 4.837 4.340 -0.003 0.000 0.248 92 Q C -0.741 175.245 176.000 -0.022 0.000 0.915 92 Q CA -0.374 55.407 55.803 -0.037 0.000 0.900 92 Q CB 2.111 30.837 28.738 -0.019 0.000 1.229 92 Q HN -0.154 8.116 8.270 -0.000 0.000 0.439 93 V N 1.432 121.338 119.914 -0.013 0.000 2.569 93 V HA 0.494 4.612 4.120 -0.003 0.000 0.301 93 V C 0.640 176.731 176.094 -0.005 0.000 1.044 93 V CA 0.014 62.309 62.300 -0.009 0.000 0.874 93 V CB 0.941 32.759 31.823 -0.008 0.000 1.002 93 V HN 1.099 9.289 8.190 -0.000 0.000 0.424 94 G N 4.613 113.410 108.800 -0.006 0.000 2.672 94 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.324 94 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.324 94 G C 1.082 175.983 174.900 0.002 0.000 1.286 94 G CA 0.751 45.848 45.100 -0.004 0.000 1.004 94 G HN 1.696 9.986 8.290 -0.000 0.000 0.548 95 G N 0.019 108.822 108.800 0.004 0.000 2.920 95 G HA2 0.310 4.269 3.960 -0.003 0.000 0.208 95 G HA3 0.310 4.269 3.960 -0.003 0.000 0.208 95 G C 0.864 175.775 174.900 0.019 0.000 1.159 95 G CA 0.687 45.795 45.100 0.012 0.000 0.784 95 G HN 0.652 8.942 8.290 -0.000 0.000 0.535 96 R N 0.758 121.266 120.500 0.013 0.000 2.248 96 R HA 0.350 4.688 4.340 -0.003 0.000 0.337 96 R C 0.489 176.793 176.300 0.006 0.000 1.106 96 R CA -0.015 56.091 56.100 0.010 0.000 0.959 96 R CB 0.625 30.933 30.300 0.014 0.000 1.075 96 R HN 0.125 8.395 8.270 -0.000 0.000 0.480 97 K N 1.012 121.421 120.400 0.015 0.000 2.440 97 K HA 0.104 4.422 4.320 -0.003 0.000 0.207 97 K C 0.268 176.859 176.600 -0.016 0.000 1.112 97 K CA 0.087 56.421 56.287 0.079 0.000 1.036 97 K CB 1.199 33.877 32.500 0.297 0.000 0.935 97 K HN 0.339 8.589 8.250 -0.000 0.000 0.564 98 V N -2.110 117.694 119.914 -0.183 0.000 3.074 98 V HA 0.478 4.596 4.120 -0.003 0.000 0.314 98 V C -0.413 175.541 176.094 -0.233 0.000 1.117 98 V CA -1.349 60.745 62.300 -0.344 0.000 1.014 98 V CB 0.711 32.246 31.823 -0.478 0.000 1.057 98 V HN -0.026 8.164 8.190 -0.000 0.000 0.438 99 Y N 0.510 120.723 120.300 -0.144 0.000 2.578 99 Y HA 0.423 4.971 4.550 -0.004 0.000 0.339 99 Y C 0.815 176.784 175.900 0.115 0.000 1.231 99 Y CA 0.568 58.669 58.100 0.001 0.000 1.461 99 Y CB 0.395 38.885 38.460 0.050 0.000 1.323 99 Y HN 0.698 8.978 8.280 -0.000 0.000 0.590 100 E N 1.996 122.385 120.200 0.315 0.000 2.266 100 E HA 0.422 4.771 4.350 -0.003 0.000 0.268 100 E C -1.338 175.433 176.600 0.285 0.000 0.879 100 E CA -0.835 55.747 56.400 0.303 0.000 0.762 100 E CB 1.768 31.658 29.700 0.317 0.000 1.199 100 E HN 0.440 8.800 8.360 -0.000 0.000 0.422 101 L N 2.915 124.369 121.223 0.385 0.000 2.305 101 L HA 0.320 4.658 4.340 -0.003 0.000 0.281 101 L C -0.302 176.793 176.870 0.375 0.000 1.085 101 L CA -0.275 54.789 54.840 0.374 0.000 0.813 101 L CB 0.370 42.697 42.059 0.445 0.000 1.157 101 L HN 0.519 8.749 8.230 -0.000 0.000 0.436 102 H N 2.992 122.129 119.070 0.111 0.000 2.589 102 H HA 0.601 5.156 4.556 -0.003 0.000 0.351 102 H C -0.802 174.617 175.328 0.152 0.000 1.074 102 H CA -0.714 55.357 56.048 0.038 0.000 1.203 102 H CB 1.706 31.282 29.762 -0.310 0.000 1.558 102 H HN 0.618 8.898 8.280 -0.000 0.000 0.522 103 A N 4.210 126.916 122.820 -0.190 0.000 2.310 103 A HA 0.135 4.453 4.320 -0.003 0.000 0.300 103 A C 1.052 178.275 177.584 -0.602 0.000 1.269 103 A CA -0.076 51.797 52.037 -0.272 0.000 0.909 103 A CB -0.140 18.834 19.000 -0.043 0.000 1.144 103 A HN 1.010 9.160 8.150 -0.000 0.000 0.540 104 D N 2.066 122.177 120.400 -0.483 0.000 2.123 104 D HA -0.099 4.540 4.640 -0.003 0.000 0.196 104 D C 0.408 176.661 176.300 -0.077 0.000 0.992 104 D CA 1.709 55.558 54.000 -0.252 0.000 0.833 104 D CB 0.220 40.974 40.800 -0.075 0.000 0.954 104 D HN 0.369 8.739 8.370 -0.000 0.000 0.455 105 K N -0.375 119.990 120.400 -0.058 0.000 2.375 105 K HA 0.319 4.638 4.320 -0.003 0.000 0.249 105 K C -2.449 174.143 176.600 -0.013 0.000 0.942 105 K CA -2.080 54.202 56.287 -0.008 0.000 0.806 105 K CB 1.702 34.198 32.500 -0.006 0.000 1.227 105 K HN -0.050 8.200 8.250 -0.000 0.000 0.430 106 P HA 0.150 4.570 4.420 -0.000 0.000 0.231 106 P C 0.201 177.486 177.300 -0.026 0.000 1.756 106 P CA 0.051 63.146 63.100 -0.008 0.000 0.990 106 P CB -0.792 30.909 31.700 0.002 0.000 1.973 107 I N -1.428 119.121 120.570 -0.036 0.000 3.736 107 I HA 0.226 4.394 4.170 -0.003 0.000 0.338 107 I C 1.237 177.315 176.117 -0.064 0.000 1.558 107 I CA -0.375 60.901 61.300 -0.041 0.000 1.147 107 I CB 0.046 38.027 38.000 -0.032 0.000 1.275 107 I HN -0.093 8.117 8.210 -0.000 0.000 0.454 108 S N 0.323 115.972 115.700 -0.085 0.000 2.561 108 S HA -0.049 4.419 4.470 -0.003 0.000 0.225 108 S C 1.016 175.546 174.600 -0.118 0.000 0.977 108 S CA 0.405 58.524 58.200 -0.135 0.000 0.926 108 S CB -0.385 62.708 63.200 -0.178 0.000 0.769 108 S HN 0.698 9.008 8.310 -0.000 0.000 0.533 109 Q N -0.104 119.650 119.800 -0.078 0.000 2.470 109 Q HA -0.114 4.225 4.340 -0.003 0.000 0.294 109 Q C 0.556 176.519 176.000 -0.062 0.000 1.356 109 Q CA 0.624 56.390 55.803 -0.060 0.000 0.805 109 Q CB -2.041 26.664 28.738 -0.055 0.000 1.157 109 Q HN 1.276 9.546 8.270 -0.000 0.000 0.431 110 G N -1.686 107.076 108.800 -0.063 0.000 2.272 110 G HA2 -0.016 3.943 3.960 -0.003 0.000 0.280 110 G HA3 -0.016 3.943 3.960 -0.003 0.000 0.280 110 G C 0.824 175.682 174.900 -0.070 0.000 1.067 110 G CA 0.797 45.863 45.100 -0.056 0.000 0.902 110 G HN 1.711 10.001 8.290 -0.000 0.000 0.500 111 G N -0.994 107.737 108.800 -0.116 0.000 2.184 111 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.264 111 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.264 111 G C 0.791 175.574 174.900 -0.195 0.000 0.975 111 G CA 1.201 46.200 45.100 -0.169 0.000 0.642 111 G HN 1.073 9.363 8.290 -0.000 0.000 0.536 112 E N -0.771 119.347 120.200 -0.136 0.000 2.358 112 E HA 0.355 4.704 4.350 -0.003 0.000 0.195 112 E C 1.013 177.548 176.600 -0.108 0.000 1.010 112 E CA 0.947 57.294 56.400 -0.087 0.000 0.856 112 E CB 0.304 29.975 29.700 -0.049 0.000 0.795 112 E HN 0.745 9.105 8.360 -0.000 0.000 0.504 113 V N 0.034 119.827 119.914 -0.201 0.000 2.789 113 V HA 0.340 4.458 4.120 -0.003 0.000 0.311 113 V C -1.780 174.078 176.094 -0.393 0.000 1.073 113 V CA -0.871 61.324 62.300 -0.176 0.000 0.921 113 V CB 1.271 33.039 31.823 -0.091 0.000 1.009 113 V HN 0.017 8.207 8.190 -0.000 0.000 0.426 114 Y N 4.129 124.311 120.300 -0.196 0.000 2.593 114 Y HA 0.424 4.972 4.550 -0.003 0.000 0.331 114 Y C 0.252 176.002 175.900 -0.251 0.000 0.986 114 Y CA -0.602 57.249 58.100 -0.415 0.000 1.262 114 Y CB 0.920 38.760 38.460 -1.034 0.000 1.098 114 Y HN 0.657 8.937 8.280 -0.000 0.000 0.506 115 D N 4.090 124.456 120.400 -0.056 0.000 2.374 115 D HA 0.101 4.740 4.640 -0.003 0.000 0.240 115 D C 0.575 176.888 176.300 0.021 0.000 1.229 115 D CA 0.073 54.066 54.000 -0.011 0.000 0.895 115 D CB 0.793 41.578 40.800 -0.025 0.000 1.046 115 D HN 0.606 8.976 8.370 -0.000 0.000 0.498 116 M N 1.975 121.607 119.600 0.053 0.000 2.659 116 M HA -0.020 4.458 4.480 -0.003 0.000 0.243 116 M C 0.464 176.790 176.300 0.044 0.000 1.111 116 M CA 0.333 55.681 55.300 0.080 0.000 1.070 116 M CB 0.369 33.029 32.600 0.100 0.000 1.525 116 M HN 0.192 8.482 8.290 -0.000 0.000 0.517 117 D N -0.172 120.245 120.400 0.028 0.000 2.301 117 D HA -0.034 4.604 4.640 -0.003 0.000 0.206 117 D C 1.526 177.836 176.300 0.017 0.000 0.979 117 D CA 0.854 54.865 54.000 0.019 0.000 0.874 117 D CB -0.097 40.709 40.800 0.011 0.000 0.968 117 D HN 0.320 8.690 8.370 -0.000 0.000 0.510 118 N N 0.224 118.931 118.700 0.011 0.000 2.368 118 N HA 0.019 4.758 4.740 -0.003 0.000 0.176 118 N C 0.316 175.821 175.510 -0.009 0.000 1.021 118 N CA 0.232 53.278 53.050 -0.006 0.000 0.888 118 N CB 0.386 38.861 38.487 -0.021 0.000 0.995 118 N HN 0.008 8.388 8.380 -0.000 0.000 0.437 119 I N 1.387 121.976 120.570 0.033 0.000 2.441 119 I HA 0.186 4.355 4.170 -0.003 0.000 0.287 119 I C 0.311 176.482 176.117 0.091 0.000 1.049 119 I CA -0.145 61.202 61.300 0.079 0.000 1.381 119 I CB 0.950 39.053 38.000 0.171 0.000 1.409 119 I HN 0.068 8.278 8.210 -0.000 0.000 0.523 120 R N 3.871 124.436 120.500 0.108 0.000 2.888 120 R HA 0.693 5.031 4.340 -0.003 0.000 0.266 120 R C -1.435 174.961 176.300 0.159 0.000 1.020 120 R CA -0.893 55.289 56.100 0.138 0.000 0.963 120 R CB 2.450 32.844 30.300 0.155 0.000 1.197 120 R HN 0.295 8.565 8.270 -0.000 0.000 0.481 121 V N 1.841 121.842 119.914 0.145 0.000 2.370 121 V HA 0.418 4.536 4.120 -0.003 0.000 0.279 121 V C 0.074 176.250 176.094 0.136 0.000 1.029 121 V CA -0.428 61.961 62.300 0.148 0.000 0.870 121 V CB 1.116 32.990 31.823 0.086 0.000 0.984 121 V HN 0.980 9.170 8.190 -0.000 0.000 0.451 122 T N 0.493 115.140 114.554 0.155 0.000 2.887 122 T HA 0.680 5.029 4.350 -0.003 0.000 0.292 122 T C -0.097 174.714 174.700 0.186 0.000 1.087 122 T CA -0.587 61.575 62.100 0.104 0.000 1.009 122 T CB 1.939 70.750 68.868 -0.094 0.000 1.203 122 T HN 0.674 8.914 8.240 -0.000 0.000 0.518 123 T N -1.107 113.507 114.554 0.099 0.000 2.922 123 T HA 0.464 4.813 4.350 -0.003 0.000 0.285 123 T C -1.990 172.728 174.700 0.030 0.000 1.005 123 T CA -1.823 60.264 62.100 -0.022 0.000 1.061 123 T CB 0.846 69.672 68.868 -0.070 0.000 1.007 123 T HN 0.282 8.522 8.240 -0.000 0.000 0.502 124 P HA -0.130 4.290 4.420 -0.000 0.000 0.215 124 P C 1.596 178.926 177.300 0.050 0.000 1.157 124 P CA 1.129 64.267 63.100 0.063 0.000 0.874 124 P CB 0.101 31.809 31.700 0.013 0.000 0.790 125 K N -0.436 119.969 120.400 0.009 0.000 2.020 125 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 125 K C 2.332 178.940 176.600 0.014 0.000 1.050 125 K CA 1.614 57.904 56.287 0.004 0.000 0.929 125 K CB -0.246 32.247 32.500 -0.011 0.000 0.714 125 K HN -0.209 8.041 8.250 -0.000 0.000 0.443 126 R N 0.286 120.796 120.500 0.017 0.000 2.081 126 R HA -0.125 4.214 4.340 -0.003 0.000 0.235 126 R C 2.141 178.449 176.300 0.012 0.000 1.131 126 R CA 2.042 58.145 56.100 0.004 0.000 0.960 126 R CB -0.843 29.456 30.300 -0.003 0.000 0.856 126 R HN 0.498 8.768 8.270 -0.000 0.000 0.436 127 H N -0.627 118.388 119.070 -0.092 0.000 2.290 127 H HA -0.114 4.440 4.556 -0.003 0.000 0.298 127 H C 1.961 177.248 175.328 -0.069 0.000 1.087 127 H CA 1.960 57.927 56.048 -0.136 0.000 1.291 127 H CB -0.040 29.708 29.762 -0.024 0.000 1.369 127 H HN 0.174 8.454 8.280 -0.000 0.000 0.492 128 I N 0.889 121.475 120.570 0.027 0.000 2.151 128 I HA -0.310 3.859 4.170 -0.003 0.000 0.243 128 I C 2.097 178.213 176.117 -0.002 0.000 1.080 128 I CA 1.386 62.678 61.300 -0.014 0.000 1.339 128 I CB -0.315 37.676 38.000 -0.015 0.000 1.039 128 I HN 0.340 8.550 8.210 -0.000 0.000 0.409 129 D N 1.013 121.408 120.400 -0.009 0.000 2.123 129 D HA -0.160 4.479 4.640 -0.003 0.000 0.196 129 D C 2.265 178.541 176.300 -0.039 0.000 0.992 129 D CA 1.381 55.370 54.000 -0.017 0.000 0.833 129 D CB -0.253 40.539 40.800 -0.015 0.000 0.954 129 D HN 0.343 8.713 8.370 -0.000 0.000 0.455 130 I N 0.645 121.155 120.570 -0.100 0.000 2.091 130 I HA -0.236 3.933 4.170 -0.003 0.000 0.239 130 I C 1.139 177.157 176.117 -0.165 0.000 1.061 130 I CA 1.146 62.335 61.300 -0.184 0.000 1.317 130 I CB -0.249 37.521 38.000 -0.383 0.000 1.031 130 I HN 0.098 8.308 8.210 -0.000 0.000 0.401 131 H N 1.860 120.938 119.070 0.013 0.000 2.671 131 H HA 0.249 4.803 4.556 -0.003 0.000 0.372 131 H C 0.083 175.404 175.328 -0.012 0.000 1.227 131 H CA -0.086 55.966 56.048 0.007 0.000 1.426 131 H CB 0.415 30.158 29.762 -0.032 0.000 1.480 131 H HN 0.062 8.342 8.280 -0.000 0.000 0.611 132 R N 1.439 122.000 120.500 0.101 0.000 2.204 132 R HA 0.221 4.559 4.340 -0.003 0.000 0.341 132 R C 0.737 177.052 176.300 0.025 0.000 1.035 132 R CA -0.438 55.689 56.100 0.045 0.000 0.887 132 R CB 0.680 31.000 30.300 0.034 0.000 1.114 132 R HN 0.736 9.006 8.270 -0.000 0.000 0.473 133 G N 0.000 108.809 108.800 0.014 0.000 5.446 133 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 133 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 133 G CA 0.000 45.102 45.100 0.004 0.000 0.502 133 G HN 0.000 8.290 8.290 -0.000 0.000 0.925