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 1tou_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1 C C 0.000 175.099 174.990 0.181 0.000 1.270 1 C CA 0.000 59.124 59.018 0.176 0.000 1.963 1 C CB 0.000 27.788 27.740 0.081 0.000 2.134 2 D N 1.998 122.550 120.400 0.253 0.000 2.489 2 D HA 0.088 4.695 4.640 -0.055 0.000 0.343 2 D C 1.189 177.592 176.300 0.171 0.000 1.295 2 D CA 0.541 54.655 54.000 0.189 0.000 0.908 2 D CB -0.009 40.846 40.800 0.091 0.000 1.382 2 D HN 0.957 9.327 8.370 0.000 0.000 0.468 3 A N 0.320 123.217 122.820 0.129 0.000 2.235 3 A HA 0.204 4.491 4.320 -0.055 0.000 0.208 3 A C 1.045 178.597 177.584 -0.054 0.000 1.172 3 A CA 0.331 52.364 52.037 -0.007 0.000 0.786 3 A CB -0.860 18.065 19.000 -0.126 0.000 0.804 3 A HN 0.125 8.275 8.150 0.000 0.000 0.479 4 F N -1.118 118.906 119.950 0.122 0.000 2.731 4 F HA 0.154 4.639 4.527 -0.070 0.000 0.298 4 F C 0.889 176.891 175.800 0.336 0.000 1.106 4 F CA -0.081 58.005 58.000 0.142 0.000 1.329 4 F CB 0.254 39.268 39.000 0.022 0.000 1.100 4 F HN -0.138 8.162 8.300 0.000 0.000 0.592 5 V N 1.206 121.355 119.914 0.392 0.000 2.599 5 V HA 0.425 4.512 4.120 -0.055 0.000 0.300 5 V C 0.667 176.912 176.094 0.252 0.000 1.034 5 V CA 0.806 63.272 62.300 0.276 0.000 1.115 5 V CB -0.047 31.858 31.823 0.137 0.000 0.934 5 V HN 0.464 8.654 8.190 0.000 0.000 0.485 6 G N 4.055 112.957 108.800 0.169 0.000 2.356 6 G HA2 0.263 4.190 3.960 -0.055 0.000 0.288 6 G HA3 0.263 4.190 3.960 -0.055 0.000 0.288 6 G C -0.822 173.944 174.900 -0.225 0.000 1.302 6 G CA -0.484 44.521 45.100 -0.158 0.000 0.887 6 G HN 0.594 8.884 8.290 0.000 0.000 0.521 7 T N 0.596 114.885 114.554 -0.442 0.000 2.797 7 T HA 0.626 4.943 4.350 -0.055 0.000 0.279 7 T C -1.242 173.197 174.700 -0.434 0.000 0.991 7 T CA 0.118 62.067 62.100 -0.252 0.000 0.979 7 T CB 0.882 69.673 68.868 -0.129 0.000 0.943 7 T HN 0.461 8.701 8.240 0.000 0.000 0.444 8 W N 2.131 123.470 121.300 0.065 0.000 2.785 8 W HA 0.576 5.236 4.660 -0.000 0.000 0.333 8 W C -0.003 176.675 176.519 0.264 0.000 1.062 8 W CA -0.967 56.458 57.345 0.134 0.000 1.233 8 W CB 1.413 30.918 29.460 0.074 0.000 1.413 8 W HN 0.366 8.546 8.180 0.000 0.000 0.489 9 K N 3.119 123.796 120.400 0.461 0.000 2.244 9 K HA 0.515 4.802 4.320 -0.055 0.000 0.260 9 K C -0.835 175.838 176.600 0.122 0.000 0.951 9 K CA -0.984 55.470 56.287 0.278 0.000 0.826 9 K CB 1.353 33.928 32.500 0.124 0.000 1.108 9 K HN 0.605 8.855 8.250 0.000 0.000 0.433 10 L N 5.900 127.014 121.223 -0.181 0.000 2.513 10 L HA 0.001 4.308 4.340 -0.055 0.000 0.272 10 L C 0.539 177.237 176.870 -0.287 0.000 1.187 10 L CA 0.543 54.987 54.840 -0.660 0.000 0.895 10 L CB 1.139 42.794 42.059 -0.672 0.000 1.147 10 L HN 0.646 8.876 8.230 0.000 0.000 0.483 11 V N 0.633 120.399 119.914 -0.248 0.000 3.572 11 V HA 0.459 4.546 4.120 -0.055 0.000 0.260 11 V C 0.445 176.469 176.094 -0.117 0.000 1.324 11 V CA 0.765 62.993 62.300 -0.121 0.000 1.068 11 V CB -0.172 31.624 31.823 -0.044 0.000 0.837 11 V HN 0.826 9.016 8.190 0.000 0.000 0.450 12 S N -0.576 115.030 115.700 -0.158 0.000 2.556 12 S HA 0.768 5.205 4.470 -0.055 0.000 0.271 12 S C -0.759 173.750 174.600 -0.152 0.000 1.135 12 S CA 0.035 58.163 58.200 -0.119 0.000 0.858 12 S CB 1.975 65.134 63.200 -0.068 0.000 1.114 12 S HN 0.713 9.023 8.310 0.000 0.000 0.468 13 S N 0.348 115.982 115.700 -0.109 0.000 2.575 13 S HA 0.595 5.032 4.470 -0.055 0.000 0.278 13 S C -1.830 172.756 174.600 -0.023 0.000 1.139 13 S CA -0.476 57.662 58.200 -0.103 0.000 0.954 13 S CB 1.355 64.466 63.200 -0.148 0.000 1.054 13 S HN 0.758 9.068 8.310 0.000 0.000 0.483 14 E N 2.688 122.891 120.200 0.005 0.000 2.224 14 E HA 0.489 4.807 4.350 -0.055 0.000 0.265 14 E C -0.409 176.242 176.600 0.085 0.000 0.878 14 E CA -0.756 55.667 56.400 0.038 0.000 0.759 14 E CB 1.118 30.830 29.700 0.020 0.000 1.164 14 E HN 0.669 9.029 8.360 0.000 0.000 0.414 15 N N 1.355 120.116 118.700 0.102 0.000 2.800 15 N HA -0.235 4.472 4.740 -0.055 0.000 0.250 15 N C 0.296 175.927 175.510 0.201 0.000 1.078 15 N CA 0.572 53.696 53.050 0.123 0.000 0.804 15 N CB -1.350 37.197 38.487 0.100 0.000 1.135 15 N HN 0.493 8.873 8.380 0.000 0.000 0.565 16 F N 1.606 121.582 119.950 0.043 0.000 2.134 16 F HA -0.090 4.406 4.527 -0.051 0.000 0.299 16 F C 2.247 178.106 175.800 0.099 0.000 1.097 16 F CA 1.935 59.982 58.000 0.078 0.000 1.264 16 F CB -0.262 38.755 39.000 0.028 0.000 1.001 16 F HN 0.087 8.387 8.300 0.000 0.000 0.479 17 D N -0.096 120.325 120.400 0.034 0.000 2.104 17 D HA -0.202 4.405 4.640 -0.055 0.000 0.194 17 D C 1.833 178.086 176.300 -0.078 0.000 0.994 17 D CA 1.802 55.752 54.000 -0.084 0.000 0.830 17 D CB -0.240 40.545 40.800 -0.024 0.000 0.959 17 D HN 0.170 8.540 8.370 0.000 0.000 0.452 18 D N -1.062 119.340 120.400 0.003 0.000 2.123 18 D HA -0.200 4.407 4.640 -0.055 0.000 0.196 18 D C 1.770 178.072 176.300 0.004 0.000 0.992 18 D CA 0.835 54.844 54.000 0.015 0.000 0.833 18 D CB -0.573 40.259 40.800 0.053 0.000 0.954 18 D HN 0.374 8.744 8.370 0.000 0.000 0.455 19 Y N 0.956 121.203 120.300 -0.088 0.000 2.114 19 Y HA -0.203 4.315 4.550 -0.053 0.000 0.284 19 Y C 2.382 178.174 175.900 -0.180 0.000 1.143 19 Y CA 1.620 59.660 58.100 -0.099 0.000 1.135 19 Y CB -0.351 38.081 38.460 -0.048 0.000 0.980 19 Y HN -0.119 8.161 8.280 0.000 0.000 0.499 20 M N 0.171 119.526 119.600 -0.409 0.000 2.108 20 M HA -0.261 4.186 4.480 -0.055 0.000 0.261 20 M C 2.369 178.486 176.300 -0.305 0.000 1.066 20 M CA 2.172 57.189 55.300 -0.472 0.000 1.107 20 M CB -0.430 31.871 32.600 -0.498 0.000 1.356 20 M HN 0.213 8.503 8.290 0.000 0.000 0.406 21 K N 0.499 120.778 120.400 -0.202 0.000 2.044 21 K HA -0.252 4.035 4.320 -0.055 0.000 0.210 21 K C 1.847 178.378 176.600 -0.114 0.000 1.049 21 K CA 1.898 58.117 56.287 -0.114 0.000 0.927 21 K CB -0.028 32.438 32.500 -0.056 0.000 0.713 21 K HN 0.056 8.306 8.250 0.000 0.000 0.443 22 E N 0.092 120.208 120.200 -0.140 0.000 2.110 22 E HA -0.131 4.186 4.350 -0.055 0.000 0.193 22 E C 1.749 178.273 176.600 -0.126 0.000 0.988 22 E CA 1.076 57.406 56.400 -0.117 0.000 0.804 22 E CB -0.020 29.619 29.700 -0.102 0.000 0.745 22 E HN 0.146 8.506 8.360 0.000 0.000 0.458 23 V N -0.948 118.822 119.914 -0.241 0.000 2.594 23 V HA -0.070 4.018 4.120 -0.055 0.000 0.253 23 V C 1.652 177.765 176.094 0.032 0.000 1.069 23 V CA 1.511 63.742 62.300 -0.116 0.000 1.082 23 V CB -0.381 31.214 31.823 -0.380 0.000 0.680 23 V HN 0.576 8.766 8.190 0.000 0.000 0.469 24 G N -0.880 107.894 108.800 -0.043 0.000 2.159 24 G HA2 -0.178 3.749 3.960 -0.055 0.000 0.170 24 G HA3 -0.178 3.749 3.960 -0.055 0.000 0.170 24 G C 0.053 174.939 174.900 -0.024 0.000 1.007 24 G CA -0.111 44.990 45.100 0.002 0.000 0.672 24 G HN 0.344 8.634 8.290 0.000 0.000 0.507 25 V N 1.581 121.446 119.914 -0.081 0.000 2.529 25 V HA 0.499 4.586 4.120 -0.055 0.000 0.292 25 V C 1.660 177.723 176.094 -0.050 0.000 1.028 25 V CA 0.419 62.667 62.300 -0.087 0.000 1.074 25 V CB 0.862 32.589 31.823 -0.160 0.000 0.958 25 V HN 0.746 8.936 8.190 0.000 0.000 0.481 26 G N 2.750 111.539 108.800 -0.018 0.000 2.614 26 G HA2 0.123 4.050 3.960 -0.055 0.000 0.239 26 G HA3 0.123 4.050 3.960 -0.055 0.000 0.239 26 G C 0.405 175.323 174.900 0.030 0.000 1.240 26 G CA -0.183 44.934 45.100 0.028 0.000 0.842 26 G HN 0.719 9.009 8.290 0.000 0.000 0.584 27 F N 2.290 122.213 119.950 -0.045 0.000 2.126 27 F HA -0.120 4.376 4.527 -0.053 0.000 0.299 27 F C 2.631 178.400 175.800 -0.052 0.000 1.096 27 F CA 2.280 60.250 58.000 -0.050 0.000 1.255 27 F CB -0.090 38.889 39.000 -0.035 0.000 0.997 27 F HN 0.425 8.725 8.300 0.000 0.000 0.479 28 A N -0.643 122.207 122.820 0.049 0.000 1.902 28 A HA -0.173 4.114 4.320 -0.055 0.000 0.217 28 A C 2.182 179.671 177.584 -0.158 0.000 1.181 28 A CA 2.265 54.280 52.037 -0.036 0.000 0.623 28 A CB -1.403 17.639 19.000 0.069 0.000 0.818 28 A HN 0.450 8.600 8.150 0.000 0.000 0.443 29 T N -0.382 114.091 114.554 -0.134 0.000 2.737 29 T HA -0.125 4.192 4.350 -0.055 0.000 0.265 29 T C 2.057 176.523 174.700 -0.391 0.000 1.038 29 T CA 1.370 63.349 62.100 -0.201 0.000 1.144 29 T CB -0.256 68.561 68.868 -0.084 0.000 0.866 29 T HN 0.487 8.727 8.240 0.000 0.000 0.434 30 R N 0.976 121.257 120.500 -0.365 0.000 2.103 30 R HA -0.157 4.150 4.340 -0.055 0.000 0.242 30 R C 2.534 178.571 176.300 -0.438 0.000 1.142 30 R CA 1.688 57.545 56.100 -0.406 0.000 0.960 30 R CB -0.295 29.780 30.300 -0.376 0.000 0.858 30 R HN 0.366 8.636 8.270 0.000 0.000 0.439 31 K N 0.690 120.753 120.400 -0.562 0.000 2.032 31 K HA -0.141 4.146 4.320 -0.055 0.000 0.209 31 K C 1.927 178.360 176.600 -0.279 0.000 1.048 31 K CA 1.617 57.630 56.287 -0.455 0.000 0.927 31 K CB -0.003 32.200 32.500 -0.496 0.000 0.712 31 K HN -0.019 8.231 8.250 0.000 0.000 0.441 32 V N 0.877 120.618 119.914 -0.289 0.000 2.407 32 V HA -0.123 3.964 4.120 -0.055 0.000 0.245 32 V C 2.406 178.291 176.094 -0.348 0.000 1.041 32 V CA 1.759 63.924 62.300 -0.226 0.000 1.040 32 V CB -0.579 31.178 31.823 -0.109 0.000 0.671 32 V HN 0.522 8.712 8.190 0.000 0.000 0.455 33 A N 0.734 123.123 122.820 -0.719 0.000 1.933 33 A HA -0.095 4.192 4.320 -0.055 0.000 0.218 33 A C 2.351 179.878 177.584 -0.094 0.000 1.175 33 A CA 1.938 53.569 52.037 -0.677 0.000 0.628 33 A CB -1.100 17.410 19.000 -0.817 0.000 0.814 33 A HN 0.538 8.688 8.150 0.000 0.000 0.444 34 G N -1.296 107.456 108.800 -0.081 0.000 2.484 34 G HA2 -0.071 3.856 3.960 -0.055 0.000 0.218 34 G HA3 -0.071 3.856 3.960 -0.055 0.000 0.218 34 G C 1.530 176.444 174.900 0.024 0.000 1.130 34 G CA 0.890 46.031 45.100 0.069 0.000 0.784 34 G HN 0.467 8.757 8.290 0.000 0.000 0.543 35 M N 0.590 120.174 119.600 -0.027 0.000 2.388 35 M HA 0.252 4.700 4.480 -0.055 0.000 0.265 35 M C 1.652 177.956 176.300 0.006 0.000 1.088 35 M CA -0.031 55.261 55.300 -0.013 0.000 1.134 35 M CB 0.162 32.749 32.600 -0.020 0.000 1.384 35 M HN 0.195 8.485 8.290 0.000 0.000 0.447 36 A N 1.656 124.492 122.820 0.027 0.000 2.445 36 A HA 0.137 4.424 4.320 -0.055 0.000 0.242 36 A C -0.022 177.577 177.584 0.026 0.000 1.075 36 A CA 0.242 52.319 52.037 0.066 0.000 0.777 36 A CB 0.152 19.250 19.000 0.163 0.000 1.013 36 A HN 0.336 8.486 8.150 0.000 0.000 0.493 37 K N 3.171 123.585 120.400 0.024 0.000 2.562 37 K HA 0.296 4.583 4.320 -0.055 0.000 0.206 37 K C -2.738 173.877 176.600 0.026 0.000 1.033 37 K CA -1.466 54.809 56.287 -0.019 0.000 1.029 37 K CB 1.234 33.714 32.500 -0.034 0.000 1.393 37 K HN 0.556 8.806 8.250 0.000 0.000 0.539 38 P HA 0.053 4.473 4.420 0.000 0.000 0.272 38 P C -0.710 176.722 177.300 0.220 0.000 1.223 38 P CA -0.323 62.867 63.100 0.150 0.000 0.784 38 P CB 0.691 32.512 31.700 0.202 0.000 0.923 39 N N 1.353 120.173 118.700 0.200 0.000 2.473 39 N HA 0.362 5.069 4.740 -0.055 0.000 0.291 39 N C -0.383 175.260 175.510 0.222 0.000 1.083 39 N CA -0.351 52.839 53.050 0.233 0.000 0.951 39 N CB 1.483 40.055 38.487 0.142 0.000 1.164 39 N HN 0.488 8.868 8.380 0.000 0.000 0.480 40 M N 2.737 122.476 119.600 0.232 0.000 2.243 40 M HA 0.492 4.939 4.480 -0.055 0.000 0.324 40 M C -1.563 174.855 176.300 0.195 0.000 1.031 40 M CA -0.582 54.784 55.300 0.110 0.000 0.949 40 M CB 0.942 33.442 32.600 -0.166 0.000 1.615 40 M HN 0.395 8.685 8.290 0.000 0.000 0.430 41 I N 6.587 127.239 120.570 0.138 0.000 2.382 41 I HA 0.404 4.541 4.170 -0.055 0.000 0.285 41 I C -0.904 175.287 176.117 0.124 0.000 1.007 41 I CA -0.335 61.045 61.300 0.133 0.000 1.142 41 I CB 1.372 39.412 38.000 0.068 0.000 1.289 41 I HN 0.644 8.854 8.210 0.000 0.000 0.453 42 I N 5.787 126.470 120.570 0.188 0.000 2.354 42 I HA 0.483 4.621 4.170 -0.055 0.000 0.292 42 I C 0.067 176.245 176.117 0.100 0.000 0.989 42 I CA -0.180 61.206 61.300 0.144 0.000 1.188 42 I CB 1.701 39.832 38.000 0.218 0.000 1.342 42 I HN 0.635 8.845 8.210 0.000 0.000 0.457 43 S N 5.195 120.910 115.700 0.024 0.000 2.595 43 S HA 0.854 5.291 4.470 -0.055 0.000 0.281 43 S C -1.012 173.552 174.600 -0.060 0.000 1.117 43 S CA -0.721 57.475 58.200 -0.006 0.000 0.873 43 S CB 2.403 65.591 63.200 -0.019 0.000 1.108 43 S HN 0.275 8.585 8.310 0.000 0.000 0.477 44 V N 1.922 121.804 119.914 -0.054 0.000 2.760 44 V HA 0.597 4.684 4.120 -0.055 0.000 0.309 44 V C -1.290 174.759 176.094 -0.075 0.000 1.077 44 V CA -0.759 61.487 62.300 -0.089 0.000 0.910 44 V CB 2.055 33.842 31.823 -0.060 0.000 1.008 44 V HN 0.964 9.154 8.190 0.000 0.000 0.424 45 N N 3.262 121.904 118.700 -0.097 0.000 2.576 45 N HA 0.527 5.234 4.740 -0.055 0.000 0.269 45 N C 0.565 176.028 175.510 -0.078 0.000 1.058 45 N CA 0.633 53.638 53.050 -0.075 0.000 0.860 45 N CB 2.036 40.478 38.487 -0.075 0.000 1.249 45 N HN 1.084 9.464 8.380 0.000 0.000 0.525 46 G N 3.596 112.360 108.800 -0.059 0.000 2.602 46 G HA2 -0.405 3.523 3.960 -0.055 0.000 0.310 46 G HA3 -0.405 3.523 3.960 -0.055 0.000 0.310 46 G C 0.388 175.248 174.900 -0.067 0.000 1.183 46 G CA 1.097 46.165 45.100 -0.054 0.000 0.979 46 G HN 0.619 8.909 8.290 0.000 0.000 0.545 47 D N 0.084 120.439 120.400 -0.074 0.000 2.339 47 D HA 0.349 4.956 4.640 -0.055 0.000 0.217 47 D C 0.871 177.083 176.300 -0.147 0.000 1.050 47 D CA 0.418 54.367 54.000 -0.085 0.000 0.856 47 D CB 0.284 41.051 40.800 -0.055 0.000 0.922 47 D HN 0.538 8.908 8.370 0.000 0.000 0.518 48 V N 1.650 121.460 119.914 -0.174 0.000 2.406 48 V HA 0.264 4.351 4.120 -0.055 0.000 0.272 48 V C 0.276 176.155 176.094 -0.359 0.000 1.043 48 V CA -0.669 61.467 62.300 -0.272 0.000 0.915 48 V CB 1.090 32.782 31.823 -0.217 0.000 0.988 48 V HN 0.107 8.297 8.190 0.000 0.000 0.466 49 I N 4.029 124.216 120.570 -0.638 0.000 2.359 49 I HA 0.392 4.529 4.170 -0.055 0.000 0.294 49 I C 0.329 175.981 176.117 -0.776 0.000 0.987 49 I CA 0.027 60.894 61.300 -0.722 0.000 1.225 49 I CB 1.785 39.224 38.000 -0.935 0.000 1.366 49 I HN 0.505 8.715 8.210 0.000 0.000 0.466 50 T N 7.150 121.474 114.554 -0.384 0.000 2.779 50 T HA 0.590 4.907 4.350 -0.055 0.000 0.280 50 T C -0.219 174.435 174.700 -0.078 0.000 0.987 50 T CA -0.304 61.667 62.100 -0.215 0.000 0.966 50 T CB 0.804 69.591 68.868 -0.135 0.000 0.933 50 T HN 0.265 8.505 8.240 0.000 0.000 0.442 51 I N 3.789 124.377 120.570 0.030 0.000 2.382 51 I HA 0.385 4.522 4.170 -0.055 0.000 0.285 51 I C 0.079 176.236 176.117 0.067 0.000 1.007 51 I CA -0.813 60.532 61.300 0.076 0.000 1.142 51 I CB 1.427 39.507 38.000 0.133 0.000 1.289 51 I HN 0.301 8.511 8.210 0.000 0.000 0.453 52 K N 3.907 124.338 120.400 0.052 0.000 2.138 52 K HA 0.559 4.846 4.320 -0.055 0.000 0.263 52 K C -0.442 176.193 176.600 0.058 0.000 0.965 52 K CA -0.533 55.783 56.287 0.049 0.000 0.868 52 K CB 2.121 34.644 32.500 0.038 0.000 1.083 52 K HN 0.459 8.709 8.250 0.000 0.000 0.443 53 S N 2.131 117.867 115.700 0.060 0.000 2.519 53 S HA 0.259 4.697 4.470 -0.055 0.000 0.309 53 S C -1.338 173.301 174.600 0.066 0.000 1.100 53 S CA -0.765 57.482 58.200 0.077 0.000 1.059 53 S CB 0.745 63.999 63.200 0.091 0.000 1.008 53 S HN 0.513 8.823 8.310 0.000 0.000 0.478 54 E N 2.312 122.560 120.200 0.080 0.000 2.191 54 E HA 0.577 4.894 4.350 -0.055 0.000 0.263 54 E C -0.953 175.693 176.600 0.077 0.000 0.881 54 E CA -0.604 55.832 56.400 0.059 0.000 0.757 54 E CB 1.903 31.633 29.700 0.051 0.000 1.147 54 E HN 0.658 9.018 8.360 0.000 0.000 0.414 55 S N 0.188 115.925 115.700 0.062 0.000 2.625 55 S HA 0.237 4.675 4.470 -0.055 0.000 0.271 55 S C 0.901 175.545 174.600 0.074 0.000 1.161 55 S CA -0.300 57.954 58.200 0.090 0.000 0.820 55 S CB 1.198 64.492 63.200 0.156 0.000 1.137 55 S HN 0.476 8.786 8.310 0.000 0.000 0.470 56 T N -0.685 113.927 114.554 0.097 0.000 2.929 56 T HA -0.055 4.263 4.350 -0.055 0.000 0.271 56 T C 1.388 176.173 174.700 0.141 0.000 1.085 56 T CA 1.404 63.559 62.100 0.092 0.000 1.125 56 T CB -0.711 68.209 68.868 0.085 0.000 0.874 56 T HN 0.630 8.870 8.240 0.000 0.000 0.494 57 F N 2.058 122.027 119.950 0.032 0.000 2.059 57 F HA 0.444 4.937 4.527 -0.056 0.000 0.289 57 F C 0.643 176.463 175.800 0.033 0.000 1.128 57 F CA 0.231 58.250 58.000 0.032 0.000 1.181 57 F CB -0.125 38.902 39.000 0.045 0.000 1.012 57 F HN 0.079 8.379 8.300 0.000 0.000 0.473 58 K N 0.212 120.262 120.400 -0.583 0.000 2.542 58 K HA 0.265 4.552 4.320 -0.055 0.000 0.259 58 K C -1.676 174.767 176.600 -0.260 0.000 0.932 58 K CA -0.777 55.136 56.287 -0.623 0.000 0.820 58 K CB 1.154 32.954 32.500 -1.166 0.000 1.345 58 K HN 0.018 8.268 8.250 0.000 0.000 0.432 59 N N 1.326 119.932 118.700 -0.157 0.000 2.498 59 N HA 0.339 5.046 4.740 -0.055 0.000 0.287 59 N C -0.860 174.613 175.510 -0.063 0.000 1.097 59 N CA -0.199 52.809 53.050 -0.069 0.000 0.973 59 N CB 1.703 40.167 38.487 -0.037 0.000 1.153 59 N HN 0.690 9.070 8.380 0.000 0.000 0.472 60 T N -2.345 112.201 114.554 -0.014 0.000 2.883 60 T HA 0.652 4.969 4.350 -0.055 0.000 0.296 60 T C -0.855 173.865 174.700 0.033 0.000 1.117 60 T CA -0.934 61.170 62.100 0.007 0.000 1.006 60 T CB 2.480 71.364 68.868 0.028 0.000 1.191 60 T HN 0.455 8.695 8.240 0.000 0.000 0.508 61 E N 0.779 121.006 120.200 0.046 0.000 2.321 61 E HA 0.584 4.901 4.350 -0.055 0.000 0.278 61 E C -1.382 175.271 176.600 0.089 0.000 0.902 61 E CA -1.089 55.345 56.400 0.056 0.000 0.758 61 E CB 1.763 31.480 29.700 0.029 0.000 1.213 61 E HN 0.851 9.211 8.360 0.000 0.000 0.426 62 I N 0.042 120.683 120.570 0.118 0.000 2.509 62 I HA 0.666 4.803 4.170 -0.055 0.000 0.293 62 I C -0.773 175.389 176.117 0.075 0.000 1.020 62 I CA -0.723 60.671 61.300 0.157 0.000 1.088 62 I CB 2.293 40.472 38.000 0.298 0.000 1.267 62 I HN 0.203 8.413 8.210 0.000 0.000 0.430 63 S N 5.241 120.898 115.700 -0.071 0.000 2.500 63 S HA 0.871 5.308 4.470 -0.055 0.000 0.301 63 S C -0.852 173.505 174.600 -0.406 0.000 1.092 63 S CA -0.528 57.526 58.200 -0.243 0.000 1.030 63 S CB 1.398 64.476 63.200 -0.203 0.000 1.031 63 S HN 0.632 8.942 8.310 0.000 0.000 0.483 64 F N 0.002 119.643 119.950 -0.516 0.000 2.668 64 F HA 0.739 5.235 4.527 -0.052 0.000 0.309 64 F C -1.570 174.040 175.800 -0.317 0.000 1.117 64 F CA -1.379 56.238 58.000 -0.638 0.000 0.951 64 F CB 0.634 39.049 39.000 -0.976 0.000 1.323 64 F HN 0.329 8.629 8.300 0.000 0.000 0.451 65 I N 2.849 123.383 120.570 -0.061 0.000 2.412 65 I HA 0.343 4.481 4.170 -0.055 0.000 0.296 65 I C -0.377 175.832 176.117 0.153 0.000 0.987 65 I CA -0.916 60.374 61.300 -0.016 0.000 1.180 65 I CB 1.776 39.759 38.000 -0.027 0.000 1.340 65 I HN 0.523 8.733 8.210 0.000 0.000 0.455 66 L N 6.155 127.463 121.223 0.141 0.000 2.601 66 L HA 0.071 4.379 4.340 -0.055 0.000 0.277 66 L C 1.357 178.289 176.870 0.104 0.000 1.219 66 L CA 0.717 55.648 54.840 0.151 0.000 0.915 66 L CB -0.238 41.879 42.059 0.097 0.000 1.160 66 L HN 1.053 9.283 8.230 0.000 0.000 0.494 67 G N 2.314 111.176 108.800 0.103 0.000 2.159 67 G HA2 -0.298 3.630 3.960 -0.055 0.000 0.256 67 G HA3 -0.298 3.630 3.960 -0.055 0.000 0.256 67 G C 0.120 175.074 174.900 0.090 0.000 0.977 67 G CA 0.228 45.375 45.100 0.079 0.000 0.652 67 G HN 0.650 8.941 8.290 0.000 0.000 0.531 68 Q N 0.535 120.412 119.800 0.127 0.000 2.348 68 Q HA 0.490 4.797 4.340 -0.055 0.000 0.265 68 Q C 0.045 176.182 176.000 0.229 0.000 0.998 68 Q CA -0.594 55.293 55.803 0.139 0.000 0.831 68 Q CB 0.810 29.616 28.738 0.113 0.000 1.251 68 Q HN 0.487 8.757 8.270 0.000 0.000 0.456 69 E N 3.702 124.002 120.200 0.167 0.000 2.413 69 E HA 0.190 4.507 4.350 -0.055 0.000 0.263 69 E C -1.120 175.630 176.600 0.250 0.000 1.015 69 E CA -0.023 56.466 56.400 0.149 0.000 0.916 69 E CB 0.435 30.171 29.700 0.059 0.000 0.947 69 E HN 0.446 8.806 8.360 0.000 0.000 0.440 70 F N 0.829 120.791 119.950 0.021 0.000 2.645 70 F HA 0.430 4.926 4.527 -0.052 0.000 0.310 70 F C -1.127 174.689 175.800 0.027 0.000 1.102 70 F CA -1.385 56.632 58.000 0.027 0.000 0.952 70 F CB 0.959 39.981 39.000 0.037 0.000 1.326 70 F HN 0.127 8.427 8.300 0.000 0.000 0.456 71 D N 1.890 122.348 120.400 0.098 0.000 2.277 71 D HA 0.195 4.802 4.640 -0.055 0.000 0.249 71 D C -0.898 175.420 176.300 0.031 0.000 1.134 71 D CA 0.184 54.184 54.000 0.000 0.000 0.863 71 D CB 1.860 42.691 40.800 0.051 0.000 1.143 71 D HN 0.795 9.165 8.370 0.000 0.000 0.458 72 E N 1.515 121.661 120.200 -0.090 0.000 2.210 72 E HA 0.375 4.693 4.350 -0.055 0.000 0.266 72 E C -1.455 175.128 176.600 -0.027 0.000 0.883 72 E CA -0.831 55.559 56.400 -0.018 0.000 0.761 72 E CB 1.615 31.254 29.700 -0.102 0.000 1.156 72 E HN 0.040 8.400 8.360 0.000 0.000 0.412 73 V N 4.441 124.361 119.914 0.009 0.000 2.383 73 V HA 0.226 4.314 4.120 -0.055 0.000 0.275 73 V C 0.619 176.700 176.094 -0.021 0.000 1.036 73 V CA -0.444 61.844 62.300 -0.021 0.000 0.889 73 V CB 0.903 32.722 31.823 -0.006 0.000 0.985 73 V HN 0.880 9.070 8.190 0.000 0.000 0.459 74 T N 2.475 116.990 114.554 -0.065 0.000 2.788 74 T HA 0.484 4.801 4.350 -0.055 0.000 0.280 74 T C 1.472 176.167 174.700 -0.009 0.000 0.984 74 T CA 0.066 62.141 62.100 -0.043 0.000 0.972 74 T CB 1.428 70.228 68.868 -0.114 0.000 1.039 74 T HN 0.706 8.946 8.240 0.000 0.000 0.530 75 A N 1.006 123.853 122.820 0.044 0.000 1.978 75 A HA -0.090 4.197 4.320 -0.055 0.000 0.220 75 A C 1.877 179.541 177.584 0.133 0.000 1.170 75 A CA 1.655 53.731 52.037 0.064 0.000 0.636 75 A CB -0.931 18.191 19.000 0.204 0.000 0.810 75 A HN 0.974 9.124 8.150 0.000 0.000 0.448 76 D N -1.622 118.847 120.400 0.115 0.000 2.319 76 D HA 0.022 4.629 4.640 -0.055 0.000 0.230 76 D C -0.600 175.701 176.300 0.001 0.000 1.094 76 D CA 0.616 54.664 54.000 0.081 0.000 0.856 76 D CB -0.335 40.471 40.800 0.010 0.000 0.915 76 D HN 0.328 8.698 8.370 0.000 0.000 0.517 77 D N 0.224 120.611 120.400 -0.021 0.000 3.017 77 D HA -0.159 4.448 4.640 -0.055 0.000 0.220 77 D C -0.201 176.050 176.300 -0.081 0.000 1.141 77 D CA 0.394 54.371 54.000 -0.039 0.000 0.848 77 D CB -1.437 39.356 40.800 -0.011 0.000 1.102 77 D HN 0.462 8.832 8.370 0.000 0.000 0.427 78 R N 0.396 120.798 120.500 -0.163 0.000 2.441 78 R HA 0.349 4.657 4.340 -0.055 0.000 0.284 78 R C 0.572 176.750 176.300 -0.203 0.000 1.070 78 R CA -0.012 55.928 56.100 -0.267 0.000 1.047 78 R CB 0.945 30.877 30.300 -0.613 0.000 1.016 78 R HN -0.069 8.201 8.270 0.000 0.000 0.477 79 K N 2.543 122.861 120.400 -0.136 0.000 2.292 79 K HA 0.250 4.537 4.320 -0.055 0.000 0.270 79 K C -0.572 175.995 176.600 -0.056 0.000 1.062 79 K CA -0.524 55.720 56.287 -0.072 0.000 0.916 79 K CB 1.331 33.823 32.500 -0.014 0.000 1.166 79 K HN 0.340 8.590 8.250 0.000 0.000 0.458 80 V N -0.707 119.150 119.914 -0.094 0.000 2.960 80 V HA 0.542 4.629 4.120 -0.055 0.000 0.315 80 V C -0.825 175.227 176.094 -0.070 0.000 1.087 80 V CA -1.146 61.124 62.300 -0.050 0.000 0.982 80 V CB 1.951 33.677 31.823 -0.162 0.000 1.039 80 V HN 0.440 8.630 8.190 0.000 0.000 0.437 81 K N 2.396 122.778 120.400 -0.029 0.000 2.253 81 K HA 0.577 4.864 4.320 -0.055 0.000 0.277 81 K C -0.504 175.999 176.600 -0.161 0.000 1.053 81 K CA 0.040 56.268 56.287 -0.098 0.000 0.892 81 K CB 1.480 33.964 32.500 -0.026 0.000 1.102 81 K HN 0.839 9.089 8.250 0.000 0.000 0.469 82 S N 1.271 116.726 115.700 -0.408 0.000 2.472 82 S HA 0.497 4.934 4.470 -0.055 0.000 0.303 82 S C -0.394 173.980 174.600 -0.375 0.000 1.099 82 S CA -0.559 57.376 58.200 -0.443 0.000 1.077 82 S CB 1.488 64.208 63.200 -0.800 0.000 1.031 82 S HN 0.408 8.718 8.310 0.000 0.000 0.487 83 T N 3.275 117.778 114.554 -0.085 0.000 2.879 83 T HA 0.545 4.863 4.350 -0.055 0.000 0.290 83 T C -0.674 174.031 174.700 0.007 0.000 0.993 83 T CA -0.375 61.731 62.100 0.011 0.000 0.975 83 T CB 0.527 69.412 68.868 0.029 0.000 0.981 83 T HN 0.441 8.681 8.240 0.000 0.000 0.439 84 I N 3.558 124.105 120.570 -0.038 0.000 2.436 84 I HA 0.529 4.666 4.170 -0.055 0.000 0.289 84 I C 0.454 176.562 176.117 -0.014 0.000 1.010 84 I CA -0.780 60.429 61.300 -0.151 0.000 1.098 84 I CB 2.128 39.747 38.000 -0.635 0.000 1.266 84 I HN 0.680 8.890 8.210 0.000 0.000 0.434 85 T N 3.077 117.632 114.554 0.001 0.000 2.888 85 T HA 0.710 5.027 4.350 -0.055 0.000 0.288 85 T C -0.926 173.790 174.700 0.026 0.000 1.063 85 T CA -0.857 61.263 62.100 0.033 0.000 1.010 85 T CB 2.306 71.195 68.868 0.035 0.000 1.214 85 T HN 0.318 8.558 8.240 0.000 0.000 0.533 86 L N 1.551 122.799 121.223 0.041 0.000 2.325 86 L HA 0.704 5.011 4.340 -0.055 0.000 0.281 86 L C -1.433 175.470 176.870 0.054 0.000 1.004 86 L CA -0.115 54.755 54.840 0.049 0.000 0.823 86 L CB 1.321 43.419 42.059 0.065 0.000 1.236 86 L HN 0.840 9.070 8.230 0.000 0.000 0.415 87 D N 4.043 124.478 120.400 0.058 0.000 2.358 87 D HA 0.453 5.060 4.640 -0.055 0.000 0.253 87 D C 0.667 177.001 176.300 0.057 0.000 1.288 87 D CA 0.405 54.435 54.000 0.049 0.000 0.950 87 D CB 1.135 41.959 40.800 0.040 0.000 1.197 87 D HN 0.851 9.221 8.370 0.000 0.000 0.550 88 G N 2.511 111.343 108.800 0.053 0.000 2.273 88 G HA2 -0.046 3.881 3.960 -0.055 0.000 0.280 88 G HA3 -0.046 3.881 3.960 -0.055 0.000 0.280 88 G C 1.117 176.056 174.900 0.065 0.000 1.047 88 G CA 0.726 45.855 45.100 0.049 0.000 0.869 88 G HN 1.590 9.880 8.290 0.000 0.000 0.502 89 G N -3.242 105.614 108.800 0.094 0.000 2.184 89 G HA2 -0.038 3.890 3.960 -0.055 0.000 0.264 89 G HA3 -0.038 3.890 3.960 -0.055 0.000 0.264 89 G C 0.386 175.428 174.900 0.236 0.000 0.975 89 G CA 0.627 45.812 45.100 0.142 0.000 0.642 89 G HN 1.698 9.988 8.290 0.000 0.000 0.536 90 V N 1.503 121.523 119.914 0.176 0.000 2.394 90 V HA 0.541 4.628 4.120 -0.055 0.000 0.282 90 V C 0.869 177.025 176.094 0.104 0.000 1.031 90 V CA -0.746 61.665 62.300 0.184 0.000 0.881 90 V CB 1.780 33.663 31.823 0.100 0.000 0.982 90 V HN 0.283 8.473 8.190 0.000 0.000 0.451 91 L N 5.465 126.699 121.223 0.018 0.000 2.315 91 L HA 0.345 4.652 4.340 -0.055 0.000 0.283 91 L C -0.437 176.401 176.870 -0.054 0.000 1.089 91 L CA -0.133 54.629 54.840 -0.130 0.000 0.833 91 L CB 1.192 42.997 42.059 -0.423 0.000 1.170 91 L HN 0.417 8.647 8.230 0.000 0.000 0.442 92 V N 3.923 123.825 119.914 -0.019 0.000 2.328 92 V HA 0.223 4.310 4.120 -0.055 0.000 0.278 92 V C -0.177 175.939 176.094 0.038 0.000 1.021 92 V CA -0.550 61.758 62.300 0.014 0.000 0.838 92 V CB 1.099 32.936 31.823 0.022 0.000 0.999 92 V HN 0.639 8.829 8.190 0.000 0.000 0.447 93 H N 4.267 123.284 119.070 -0.088 0.000 2.551 93 H HA 0.696 5.220 4.556 -0.054 0.000 0.321 93 H C -1.430 173.862 175.328 -0.060 0.000 1.028 93 H CA -0.713 55.268 56.048 -0.113 0.000 1.215 93 H CB 1.777 31.446 29.762 -0.155 0.000 1.414 93 H HN 0.470 8.750 8.280 0.000 0.000 0.480 94 V N 5.977 125.975 119.914 0.140 0.000 2.417 94 V HA 0.187 4.274 4.120 -0.055 0.000 0.291 94 V C -0.426 175.678 176.094 0.016 0.000 1.024 94 V CA -0.703 61.611 62.300 0.023 0.000 0.861 94 V CB 1.671 33.517 31.823 0.038 0.000 0.985 94 V HN 0.822 9.012 8.190 0.000 0.000 0.436 95 Q N 3.945 123.719 119.800 -0.042 0.000 2.307 95 Q HA 0.584 4.891 4.340 -0.055 0.000 0.262 95 Q C -1.010 175.129 176.000 0.233 0.000 0.961 95 Q CA -0.606 55.207 55.803 0.016 0.000 0.882 95 Q CB 2.557 31.229 28.738 -0.109 0.000 1.264 95 Q HN 0.575 8.845 8.270 0.000 0.000 0.446 96 K N 2.649 123.185 120.400 0.227 0.000 2.345 96 K HA 0.607 4.894 4.320 -0.055 0.000 0.255 96 K C -1.509 175.307 176.600 0.360 0.000 0.934 96 K CA -0.661 55.770 56.287 0.240 0.000 0.801 96 K CB 1.619 34.167 32.500 0.079 0.000 1.137 96 K HN 0.662 8.912 8.250 0.000 0.000 0.424 97 W N 1.442 122.712 121.300 -0.050 0.000 3.818 97 W HA 0.262 4.890 4.660 -0.053 0.000 0.283 97 W C -1.379 175.117 176.519 -0.038 0.000 1.265 97 W CA -0.755 56.563 57.345 -0.043 0.000 1.226 97 W CB 0.560 29.993 29.460 -0.046 0.000 1.281 97 W HN 0.543 8.723 8.180 0.000 0.000 0.539 98 D N 2.936 123.268 120.400 -0.112 0.000 2.708 98 D HA -0.127 4.481 4.640 -0.055 0.000 0.236 98 D C 1.498 177.623 176.300 -0.292 0.000 1.146 98 D CA 2.849 56.727 54.000 -0.203 0.000 0.662 98 D CB -1.244 39.425 40.800 -0.218 0.000 1.059 98 D HN 1.764 10.134 8.370 0.000 0.000 0.428 99 G N -0.864 107.801 108.800 -0.224 0.000 2.175 99 G HA2 -0.395 3.532 3.960 -0.055 0.000 0.265 99 G HA3 -0.395 3.532 3.960 -0.055 0.000 0.265 99 G C 0.423 175.148 174.900 -0.291 0.000 0.979 99 G CA 1.138 46.116 45.100 -0.203 0.000 0.663 99 G HN 0.540 8.830 8.290 0.000 0.000 0.533 100 K N -0.124 119.970 120.400 -0.510 0.000 2.211 100 K HA 0.755 5.042 4.320 -0.055 0.000 0.237 100 K C 0.106 176.384 176.600 -0.538 0.000 1.002 100 K CA -0.041 55.861 56.287 -0.641 0.000 0.885 100 K CB 1.853 33.690 32.500 -1.106 0.000 1.136 100 K HN 0.531 8.781 8.250 0.000 0.000 0.448 101 S N -0.695 114.805 115.700 -0.334 0.000 2.550 101 S HA 0.464 4.902 4.470 -0.055 0.000 0.270 101 S C -1.046 173.633 174.600 0.132 0.000 1.145 101 S CA -0.759 57.430 58.200 -0.018 0.000 0.852 101 S CB 2.046 65.248 63.200 0.003 0.000 1.119 101 S HN 0.525 8.835 8.310 0.000 0.000 0.465 102 T N 0.844 115.572 114.554 0.289 0.000 2.906 102 T HA 0.734 5.051 4.350 -0.055 0.000 0.295 102 T C -1.223 173.543 174.700 0.110 0.000 1.061 102 T CA -0.228 62.013 62.100 0.234 0.000 1.000 102 T CB 1.839 70.913 68.868 0.343 0.000 1.103 102 T HN 0.775 9.015 8.240 0.000 0.000 0.486 103 T N 4.005 118.612 114.554 0.088 0.000 2.824 103 T HA 0.650 4.967 4.350 -0.055 0.000 0.282 103 T C -0.662 174.027 174.700 -0.019 0.000 0.993 103 T CA -0.411 61.698 62.100 0.015 0.000 0.967 103 T CB 0.546 69.431 68.868 0.028 0.000 0.960 103 T HN 0.507 8.747 8.240 0.000 0.000 0.441 104 I N 3.292 123.820 120.570 -0.070 0.000 2.439 104 I HA 0.375 4.513 4.170 -0.055 0.000 0.283 104 I C -0.140 175.964 176.117 -0.022 0.000 1.023 104 I CA -0.706 60.550 61.300 -0.073 0.000 1.100 104 I CB 1.541 39.466 38.000 -0.126 0.000 1.238 104 I HN 0.265 8.475 8.210 0.000 0.000 0.445 105 K N 6.576 126.963 120.400 -0.022 0.000 2.213 105 K HA 0.597 4.884 4.320 -0.055 0.000 0.270 105 K C -0.682 175.914 176.600 -0.007 0.000 1.002 105 K CA -0.726 55.559 56.287 -0.004 0.000 0.868 105 K CB 1.633 34.138 32.500 0.008 0.000 1.093 105 K HN 0.446 8.696 8.250 0.000 0.000 0.454 106 R N 2.963 123.459 120.500 -0.007 0.000 2.343 106 R HA 0.239 4.546 4.340 -0.055 0.000 0.320 106 R C -0.631 175.796 176.300 0.213 0.000 0.956 106 R CA -0.751 55.362 56.100 0.022 0.000 0.836 106 R CB 1.309 31.555 30.300 -0.091 0.000 1.151 106 R HN 0.576 8.846 8.270 0.000 0.000 0.450 107 K N 1.542 122.045 120.400 0.172 0.000 2.385 107 K HA 0.512 4.799 4.320 -0.055 0.000 0.248 107 K C -0.596 175.965 176.600 -0.065 0.000 0.955 107 K CA -1.214 55.162 56.287 0.147 0.000 0.816 107 K CB 1.855 34.391 32.500 0.061 0.000 1.250 107 K HN 0.115 8.365 8.250 0.000 0.000 0.434 108 R N 1.707 122.054 120.500 -0.255 0.000 2.308 108 R HA 0.215 4.522 4.340 -0.055 0.000 0.305 108 R C -0.832 175.385 176.300 -0.140 0.000 1.053 108 R CA -0.275 55.645 56.100 -0.300 0.000 0.957 108 R CB 0.950 30.986 30.300 -0.439 0.000 1.022 108 R HN 0.904 9.174 8.270 0.000 0.000 0.461 109 E N 3.071 123.217 120.200 -0.090 0.000 2.302 109 E HA 0.165 4.482 4.350 -0.055 0.000 0.263 109 E C -0.748 175.845 176.600 -0.012 0.000 0.897 109 E CA -0.392 55.984 56.400 -0.040 0.000 0.809 109 E CB 0.672 30.358 29.700 -0.025 0.000 1.270 109 E HN 0.502 8.862 8.360 0.000 0.000 0.410 110 D N 2.809 123.207 120.400 -0.005 0.000 3.996 110 D HA -0.269 4.338 4.640 -0.055 0.000 0.140 110 D C 0.387 176.710 176.300 0.038 0.000 0.829 110 D CA 2.158 56.167 54.000 0.015 0.000 1.111 110 D CB -0.696 40.117 40.800 0.021 0.000 0.516 110 D HN 0.758 9.128 8.370 0.000 0.000 0.517 111 D N 1.019 121.461 120.400 0.070 0.000 2.440 111 D HA 0.185 4.792 4.640 -0.055 0.000 0.216 111 D C -0.058 176.386 176.300 0.240 0.000 1.150 111 D CA 0.019 54.099 54.000 0.134 0.000 0.832 111 D CB -0.030 40.828 40.800 0.097 0.000 0.992 111 D HN 0.270 8.640 8.370 0.000 0.000 0.502 112 K N 0.078 120.567 120.400 0.148 0.000 2.098 112 K HA 0.510 4.797 4.320 -0.055 0.000 0.258 112 K C -0.918 175.644 176.600 -0.063 0.000 0.973 112 K CA -1.129 55.239 56.287 0.135 0.000 0.898 112 K CB 1.918 34.460 32.500 0.071 0.000 1.057 112 K HN -0.074 8.176 8.250 0.000 0.000 0.447 113 L N 2.394 123.487 121.223 -0.217 0.000 2.280 113 L HA 0.314 4.621 4.340 -0.055 0.000 0.287 113 L C -1.311 175.480 176.870 -0.131 0.000 1.023 113 L CA -0.548 54.008 54.840 -0.473 0.000 0.819 113 L CB 1.536 42.885 42.059 -1.183 0.000 1.212 113 L HN 0.352 8.582 8.230 0.000 0.000 0.420 114 V N 6.061 125.924 119.914 -0.086 0.000 2.398 114 V HA 0.491 4.578 4.120 -0.055 0.000 0.286 114 V C -0.312 175.780 176.094 -0.003 0.000 1.026 114 V CA -0.678 61.618 62.300 -0.006 0.000 0.868 114 V CB 1.754 33.571 31.823 -0.009 0.000 0.982 114 V HN 0.482 8.672 8.190 0.000 0.000 0.443 115 V N 4.561 124.492 119.914 0.028 0.000 2.357 115 V HA 0.421 4.508 4.120 -0.055 0.000 0.284 115 V C 0.031 176.110 176.094 -0.025 0.000 1.018 115 V CA -0.554 61.745 62.300 -0.001 0.000 0.841 115 V CB 1.562 33.399 31.823 0.023 0.000 0.991 115 V HN 0.934 9.124 8.190 0.000 0.000 0.437 116 E N 3.934 124.110 120.200 -0.039 0.000 2.133 116 E HA 0.449 4.767 4.350 -0.055 0.000 0.274 116 E C -1.421 175.116 176.600 -0.106 0.000 0.930 116 E CA -0.460 55.906 56.400 -0.056 0.000 0.770 116 E CB 1.277 30.961 29.700 -0.027 0.000 1.104 116 E HN 0.786 9.146 8.360 0.000 0.000 0.403 117 C N 4.500 123.679 119.300 -0.202 0.000 2.319 117 C HA 0.550 4.977 4.460 -0.055 0.000 0.323 117 C C -0.218 174.607 174.990 -0.275 0.000 1.277 117 C CA -0.893 57.886 59.018 -0.398 0.000 1.517 117 C CB 0.419 27.585 27.740 -0.957 0.000 2.206 117 C HN 0.460 8.690 8.230 0.000 0.000 0.486 118 V N 4.655 124.570 119.914 0.002 0.000 2.448 118 V HA 0.669 4.756 4.120 -0.055 0.000 0.295 118 V C -0.278 176.016 176.094 0.333 0.000 1.025 118 V CA -0.216 62.178 62.300 0.156 0.000 0.859 118 V CB 1.634 33.505 31.823 0.079 0.000 0.988 118 V HN 0.875 9.065 8.190 0.000 0.000 0.431 119 M N 5.647 125.448 119.600 0.335 0.000 2.165 119 M HA 0.533 4.980 4.480 -0.055 0.000 0.283 119 M C -0.206 176.149 176.300 0.092 0.000 0.978 119 M CA -0.102 55.312 55.300 0.190 0.000 0.948 119 M CB 0.852 33.479 32.600 0.046 0.000 1.599 119 M HN 0.685 8.975 8.290 0.000 0.000 0.450 120 K N 2.288 122.716 120.400 0.047 0.000 1.779 120 K HA -0.251 4.036 4.320 -0.055 0.000 0.128 120 K C 0.699 177.320 176.600 0.035 0.000 1.288 120 K CA 1.811 58.109 56.287 0.019 0.000 0.398 120 K CB -1.534 30.963 32.500 -0.004 0.000 0.609 120 K HN 0.993 9.243 8.250 0.000 0.000 0.874 121 G N 0.603 109.420 108.800 0.028 0.000 3.088 121 G HA2 0.309 4.236 3.960 -0.055 0.000 0.212 121 G HA3 0.309 4.236 3.960 -0.055 0.000 0.212 121 G C -0.174 174.756 174.900 0.049 0.000 1.173 121 G CA 0.140 45.259 45.100 0.031 0.000 0.779 121 G HN 0.133 8.423 8.290 0.000 0.000 0.540 122 V N 0.928 120.888 119.914 0.075 0.000 2.398 122 V HA 0.500 4.588 4.120 -0.055 0.000 0.286 122 V C -0.238 175.939 176.094 0.139 0.000 1.026 122 V CA -0.355 62.009 62.300 0.106 0.000 0.868 122 V CB 1.685 33.583 31.823 0.123 0.000 0.982 122 V HN 0.059 8.249 8.190 0.000 0.000 0.443 123 T N 3.428 118.042 114.554 0.100 0.000 2.809 123 T HA 0.398 4.715 4.350 -0.055 0.000 0.284 123 T C -0.335 174.399 174.700 0.057 0.000 0.992 123 T CA -0.341 61.801 62.100 0.070 0.000 0.957 123 T CB 1.471 70.363 68.868 0.041 0.000 0.942 123 T HN 0.651 8.891 8.240 0.000 0.000 0.439 124 S N 2.509 118.217 115.700 0.014 0.000 2.454 124 S HA 0.658 5.095 4.470 -0.055 0.000 0.306 124 S C -0.442 174.143 174.600 -0.026 0.000 1.100 124 S CA -0.487 57.728 58.200 0.026 0.000 1.087 124 S CB 0.762 64.019 63.200 0.096 0.000 1.019 124 S HN 0.615 8.925 8.310 0.000 0.000 0.480 125 T N 5.230 119.780 114.554 -0.006 0.000 2.792 125 T HA 0.519 4.836 4.350 -0.055 0.000 0.280 125 T C -0.590 174.084 174.700 -0.044 0.000 0.990 125 T CA -0.583 61.503 62.100 -0.024 0.000 0.960 125 T CB 0.846 69.707 68.868 -0.011 0.000 0.939 125 T HN 0.598 8.838 8.240 0.000 0.000 0.439 126 R N 1.954 122.424 120.500 -0.050 0.000 2.513 126 R HA 0.656 4.963 4.340 -0.055 0.000 0.301 126 R C -1.245 175.049 176.300 -0.011 0.000 0.968 126 R CA -0.695 55.351 56.100 -0.089 0.000 0.872 126 R CB 1.953 32.172 30.300 -0.134 0.000 1.177 126 R HN 0.371 8.641 8.270 0.000 0.000 0.444 127 V N 4.148 124.010 119.914 -0.087 0.000 2.459 127 V HA 0.435 4.522 4.120 -0.055 0.000 0.295 127 V C -0.947 175.101 176.094 -0.076 0.000 1.029 127 V CA -0.771 61.526 62.300 -0.005 0.000 0.874 127 V CB 1.161 32.977 31.823 -0.011 0.000 0.985 127 V HN 0.582 8.772 8.190 0.000 0.000 0.438 128 Y N 2.102 122.405 120.300 0.006 0.000 2.429 128 Y HA 0.624 5.142 4.550 -0.052 0.000 0.342 128 Y C 0.335 176.379 175.900 0.240 0.000 1.004 128 Y CA -0.855 57.311 58.100 0.110 0.000 1.075 128 Y CB 1.856 40.391 38.460 0.125 0.000 1.214 128 Y HN 0.605 8.885 8.280 0.000 0.000 0.455 129 E N 1.453 121.905 120.200 0.420 0.000 2.263 129 E HA 0.489 4.806 4.350 -0.055 0.000 0.264 129 E C -0.852 175.944 176.600 0.327 0.000 0.923 129 E CA -1.303 55.339 56.400 0.403 0.000 0.802 129 E CB 1.587 31.400 29.700 0.189 0.000 1.228 129 E HN 0.451 8.811 8.360 0.000 0.000 0.417 130 R N 0.860 121.393 120.500 0.056 0.000 2.585 130 R HA 0.167 4.474 4.340 -0.055 0.000 0.275 130 R C 0.043 176.257 176.300 -0.144 0.000 1.018 130 R CA -0.053 55.848 56.100 -0.332 0.000 1.072 130 R CB 0.360 30.392 30.300 -0.446 0.000 0.953 130 R HN 0.473 8.743 8.270 0.000 0.000 0.419 131 A N 0.000 122.722 122.820 -0.163 0.000 2.254 131 A HA 0.000 4.287 4.320 -0.055 0.000 0.244 131 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 131 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 131 A HN 0.000 8.150 8.150 0.000 0.000 0.486