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 2uz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNKKADENKV KGEAFLTENK NKPGVVVLPS GLQYKVINSG NGVKPGKSDT DATA SEQUENCE VTVEYTGRLI DGTVFDSTEK TGKPATFQVS QVIPGWTEAL QLMPAGSTWE DATA SEQUENCE IYVPSGLAYG PRSVGGPIGP NETLIFKIHL ISVKKSS 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 F HA 0.000 4.528 4.527 0.002 0.000 0.279 1 F C 0.000 175.802 175.800 0.004 0.000 0.967 1 F CA 0.000 58.002 58.000 0.002 0.000 1.383 1 F CB 0.000 39.001 39.000 0.002 0.000 1.145 2 N N 0.874 119.653 118.700 0.131 0.000 2.396 2 N HA -0.311 4.390 4.740 -0.066 0.000 0.180 2 N C 0.784 176.273 175.510 -0.035 0.000 1.028 2 N CA 2.140 55.205 53.050 0.024 0.000 0.893 2 N CB -0.779 37.773 38.487 0.107 0.000 0.967 2 N HN 0.360 8.905 8.380 0.274 0.000 0.440 3 K N -1.989 118.401 120.400 -0.017 0.000 2.103 3 K HA -0.387 3.927 4.320 -0.011 0.000 0.207 3 K C 2.085 178.650 176.600 -0.058 0.000 1.048 3 K CA 2.841 59.114 56.287 -0.023 0.000 0.930 3 K CB -0.634 31.862 32.500 -0.006 0.000 0.716 3 K HN 0.421 8.644 8.250 0.019 0.039 0.444 4 K N -0.393 119.942 120.400 -0.108 0.000 2.116 4 K HA -0.182 4.086 4.320 -0.087 0.000 0.203 4 K C 1.688 178.201 176.600 -0.144 0.000 1.052 4 K CA 2.220 58.430 56.287 -0.128 0.000 0.952 4 K CB -0.044 32.355 32.500 -0.167 0.000 0.729 4 K HN -0.707 7.457 8.250 -0.130 0.008 0.446 5 A N 0.267 122.969 122.820 -0.197 0.000 1.865 5 A HA -0.318 3.902 4.320 -0.166 0.000 0.217 5 A C 2.002 179.543 177.584 -0.072 0.000 1.191 5 A CA 3.029 54.972 52.037 -0.156 0.000 0.623 5 A CB -0.771 18.131 19.000 -0.163 0.000 0.826 5 A HN -0.628 7.290 8.150 -0.250 0.082 0.444 6 D N -2.321 118.049 120.400 -0.050 0.000 2.178 6 D HA -0.289 4.344 4.640 -0.011 0.000 0.202 6 D C 2.038 178.324 176.300 -0.023 0.000 0.974 6 D CA 3.945 57.932 54.000 -0.022 0.000 0.841 6 D CB -0.092 40.702 40.800 -0.009 0.000 0.953 6 D HN 0.164 8.500 8.370 -0.056 0.000 0.478 7 E N -0.048 120.131 120.200 -0.036 0.000 2.160 7 E HA -0.393 3.944 4.350 -0.022 0.000 0.195 7 E C 2.181 178.764 176.600 -0.028 0.000 0.991 7 E CA 3.097 59.478 56.400 -0.032 0.000 0.810 7 E CB -0.174 29.501 29.700 -0.042 0.000 0.742 7 E HN -0.493 7.744 8.360 -0.048 0.095 0.466 8 N N -1.190 117.489 118.700 -0.036 0.000 2.250 8 N HA -0.199 4.524 4.740 -0.029 0.000 0.181 8 N C 2.159 177.667 175.510 -0.002 0.000 1.017 8 N CA 2.518 55.552 53.050 -0.026 0.000 0.866 8 N CB -0.447 38.018 38.487 -0.036 0.000 0.985 8 N HN -0.366 7.849 8.380 -0.048 0.136 0.429 9 K N 1.225 121.625 120.400 0.001 0.000 2.103 9 K HA -0.263 4.167 4.320 0.027 -0.093 0.207 9 K C 2.330 178.942 176.600 0.020 0.000 1.048 9 K CA 2.592 58.889 56.287 0.016 0.000 0.930 9 K CB -0.393 32.115 32.500 0.013 0.000 0.716 9 K HN -0.639 7.508 8.250 -0.010 0.097 0.444 10 V N -4.945 114.975 119.914 0.011 0.000 2.346 10 V HA -0.190 3.939 4.120 0.015 0.000 0.244 10 V C 1.405 177.511 176.094 0.020 0.000 1.037 10 V CA 3.521 65.828 62.300 0.013 0.000 1.029 10 V CB -0.385 31.441 31.823 0.005 0.000 0.663 10 V HN -0.441 7.738 8.190 0.003 0.012 0.454 11 K N 0.074 120.483 120.400 0.015 0.000 2.147 11 K HA -0.275 4.059 4.320 0.023 0.000 0.205 11 K C 2.523 179.159 176.600 0.061 0.000 1.049 11 K CA 3.144 59.444 56.287 0.021 0.000 0.936 11 K CB -0.808 31.687 32.500 -0.008 0.000 0.722 11 K HN -0.574 7.678 8.250 0.004 0.000 0.446 12 G N -0.415 108.425 108.800 0.066 0.000 2.404 12 G HA2 -0.221 3.802 3.960 0.105 0.000 0.213 12 G HA3 -0.221 3.848 3.960 0.182 0.000 0.213 12 G C 0.336 175.321 174.900 0.142 0.000 1.189 12 G CA 1.505 46.683 45.100 0.130 0.000 0.796 12 G HN 0.216 8.512 8.290 0.040 0.018 0.532 13 E N 2.497 122.743 120.200 0.076 0.000 2.209 13 E HA -0.369 4.006 4.350 0.041 0.000 0.196 13 E C 1.988 178.598 176.600 0.016 0.000 0.993 13 E CA 2.589 59.014 56.400 0.041 0.000 0.819 13 E CB -0.108 29.609 29.700 0.029 0.000 0.745 13 E HN -0.476 7.921 8.360 0.062 0.000 0.477 14 A N -1.140 121.703 122.820 0.038 0.000 1.898 14 A HA -0.229 4.087 4.320 -0.006 0.000 0.214 14 A C 1.219 178.818 177.584 0.025 0.000 1.183 14 A CA 2.943 54.993 52.037 0.022 0.000 0.622 14 A CB -0.655 18.363 19.000 0.031 0.000 0.824 14 A HN -0.357 7.790 8.150 0.057 0.038 0.444 15 F N 0.601 120.516 119.950 -0.058 0.000 2.095 15 F HA -0.378 4.098 4.527 -0.085 0.000 0.298 15 F C 1.156 176.884 175.800 -0.120 0.000 1.104 15 F CA 2.458 60.407 58.000 -0.086 0.000 1.232 15 F CB 0.094 39.041 39.000 -0.088 0.000 0.987 15 F HN -0.618 7.722 8.300 0.212 0.087 0.475 16 L N -4.345 116.504 121.223 -0.623 0.000 2.141 16 L HA -0.215 3.375 4.340 -1.251 0.000 0.209 16 L C 1.714 178.341 176.870 -0.404 0.000 1.094 16 L CA 3.493 57.908 54.840 -0.707 0.000 0.763 16 L CB -1.297 40.581 42.059 -0.300 0.000 0.908 16 L HN -0.196 7.918 8.230 -0.194 0.000 0.437 17 T N 1.680 116.098 114.554 -0.226 0.000 2.684 17 T HA -0.354 3.922 4.350 -0.122 0.000 0.267 17 T C 2.265 176.870 174.700 -0.159 0.000 1.036 17 T CA 4.668 66.683 62.100 -0.143 0.000 1.148 17 T CB -0.399 68.422 68.868 -0.078 0.000 0.863 17 T HN -0.504 7.532 8.240 -0.175 0.099 0.436 18 E N -0.564 119.535 120.200 -0.168 0.000 2.152 18 E HA -0.119 4.169 4.350 -0.104 0.000 0.192 18 E C 1.949 178.425 176.600 -0.206 0.000 0.983 18 E CA 1.976 58.292 56.400 -0.139 0.000 0.818 18 E CB -0.317 29.336 29.700 -0.079 0.000 0.758 18 E HN -0.297 7.965 8.360 -0.163 0.000 0.467 19 N N 1.142 119.612 118.700 -0.383 0.000 2.192 19 N HA -0.321 4.188 4.740 -0.384 0.000 0.188 19 N C 1.746 177.056 175.510 -0.333 0.000 1.013 19 N CA 3.017 55.762 53.050 -0.507 0.000 0.863 19 N CB 0.030 37.873 38.487 -1.073 0.000 0.990 19 N HN 0.078 7.970 8.380 -0.471 0.205 0.430 20 K N -2.806 117.443 120.400 -0.252 0.000 2.366 20 K HA -0.369 3.880 4.320 -0.118 0.000 0.202 20 K C 0.954 177.490 176.600 -0.106 0.000 1.045 20 K CA 2.699 58.901 56.287 -0.143 0.000 0.934 20 K CB -0.679 31.756 32.500 -0.108 0.000 0.746 20 K HN -0.569 7.495 8.250 -0.271 0.023 0.470 21 N N -2.635 115.999 118.700 -0.111 0.000 2.244 21 N HA -0.158 4.544 4.740 -0.064 0.000 0.183 21 N C 0.261 175.734 175.510 -0.063 0.000 1.016 21 N CA 1.186 54.191 53.050 -0.075 0.000 0.866 21 N CB 0.497 38.944 38.487 -0.066 0.000 0.980 21 N HN -0.507 7.610 8.380 -0.139 0.180 0.430 22 K N 1.185 121.542 120.400 -0.072 0.000 2.437 22 K HA -0.056 4.247 4.320 -0.027 0.000 0.277 22 K C -1.750 174.829 176.600 -0.035 0.000 1.073 22 K CA -0.676 55.587 56.287 -0.039 0.000 1.105 22 K CB -0.429 32.057 32.500 -0.023 0.000 0.881 22 K HN -0.285 7.778 8.250 -0.108 0.122 0.475 23 P HA -0.167 4.224 4.420 -0.048 0.000 0.267 23 P C 0.319 177.583 177.300 -0.060 0.000 1.200 23 P CA 0.791 63.866 63.100 -0.041 0.000 0.772 23 P CB 0.470 32.154 31.700 -0.027 0.000 0.855 24 G N -0.003 108.743 108.800 -0.090 0.000 2.176 24 G HA2 -0.345 3.532 3.960 -0.140 0.000 0.253 24 G HA3 -0.345 3.529 3.960 -0.144 0.000 0.253 24 G C -0.467 174.287 174.900 -0.244 0.000 0.979 24 G CA 0.170 45.181 45.100 -0.149 0.000 0.641 24 G HN 0.247 8.488 8.290 -0.081 0.000 0.530 25 V N 1.858 121.665 119.914 -0.179 0.000 2.452 25 V HA -0.204 4.026 4.120 -0.254 -0.263 0.286 25 V C 0.174 176.093 176.094 -0.291 0.000 0.995 25 V CA 1.871 64.048 62.300 -0.205 0.000 1.116 25 V CB -0.241 31.535 31.823 -0.078 0.000 0.954 25 V HN -0.619 7.442 8.190 -0.118 0.058 0.473 26 V N 9.612 129.217 119.914 -0.515 0.000 2.531 26 V HA 0.283 4.235 4.120 -0.280 0.000 0.301 26 V C -2.060 173.800 176.094 -0.391 0.000 1.034 26 V CA -2.532 59.496 62.300 -0.452 0.000 0.865 26 V CB 3.396 34.899 31.823 -0.534 0.000 0.995 26 V HN -0.363 7.364 8.190 -0.772 0.000 0.424 27 V N 8.864 128.666 119.914 -0.186 0.000 2.649 27 V HA 0.297 4.601 4.120 -0.078 -0.230 0.292 27 V C -1.110 174.963 176.094 -0.034 0.000 1.055 27 V CA -1.871 60.377 62.300 -0.086 0.000 1.023 27 V CB 0.839 32.635 31.823 -0.044 0.000 0.992 27 V HN 0.197 8.293 8.190 -0.155 0.000 0.480 28 L N 7.334 128.575 121.223 0.030 0.000 2.365 28 L HA 0.539 4.913 4.340 0.057 0.000 0.267 28 L C -0.498 176.399 176.870 0.045 0.000 1.033 28 L CA -2.884 51.994 54.840 0.064 0.000 0.802 28 L CB -0.302 41.828 42.059 0.118 0.000 1.267 28 L HN -0.209 8.043 8.230 0.039 0.001 0.457 29 P HA -0.201 4.235 4.420 0.025 0.000 0.217 29 P C -0.077 177.244 177.300 0.034 0.000 1.148 29 P CA 2.551 65.671 63.100 0.033 0.000 0.828 29 P CB -0.028 31.692 31.700 0.033 0.000 0.783 30 S N -5.652 110.075 115.700 0.045 0.000 2.527 30 S HA -0.082 4.409 4.470 0.036 0.000 0.222 30 S C 0.194 174.825 174.600 0.051 0.000 0.985 30 S CA 0.646 58.873 58.200 0.046 0.000 0.921 30 S CB 0.066 63.299 63.200 0.054 0.000 0.772 30 S HN -0.014 8.304 8.310 0.053 0.024 0.529 31 G N -0.894 107.937 108.800 0.051 0.000 2.148 31 G HA2 -0.318 3.673 3.960 0.052 0.000 0.203 31 G HA3 -0.318 3.692 3.960 0.036 -0.029 0.203 31 G C -1.460 173.479 174.900 0.065 0.000 0.993 31 G CA -0.038 45.092 45.100 0.050 0.000 0.661 31 G HN -0.220 7.895 8.290 0.050 0.204 0.518 32 L N -0.662 120.609 121.223 0.079 0.000 2.331 32 L HA -0.031 4.364 4.340 0.093 0.000 0.278 32 L C -0.894 176.014 176.870 0.063 0.000 1.106 32 L CA 0.258 55.153 54.840 0.092 0.000 0.824 32 L CB 0.540 42.668 42.059 0.114 0.000 1.142 32 L HN -0.588 7.690 8.230 0.081 0.000 0.443 33 Q N 1.222 121.001 119.800 -0.034 0.000 2.342 33 Q HA 0.647 5.109 4.340 -0.238 -0.265 0.267 33 Q C -0.892 174.765 176.000 -0.570 0.000 1.038 33 Q CA -1.557 54.138 55.803 -0.181 0.000 0.832 33 Q CB 3.349 32.118 28.738 0.052 0.000 1.323 33 Q HN 0.513 8.760 8.270 -0.039 0.000 0.448 34 Y N -4.216 115.771 120.300 -0.522 0.000 2.788 34 Y HA 0.473 4.452 4.550 -1.039 -0.052 0.335 34 Y C -2.634 173.150 175.900 -0.194 0.000 1.287 34 Y CA -1.897 55.867 58.100 -0.560 0.000 1.068 34 Y CB 2.585 40.745 38.460 -0.500 0.000 1.340 34 Y HN -0.316 7.508 8.280 -0.760 0.000 0.449 35 K N 1.453 121.912 120.400 0.099 0.000 2.450 35 K HA 0.383 4.643 4.320 -0.100 0.000 0.257 35 K C -1.560 175.061 176.600 0.034 0.000 0.953 35 K CA -1.895 54.409 56.287 0.029 0.000 0.844 35 K CB 2.751 35.322 32.500 0.117 0.000 1.103 35 K HN -0.265 8.114 8.250 0.216 0.000 0.429 36 V N 7.318 127.189 119.914 -0.072 0.000 2.508 36 V HA -0.169 3.945 4.120 -0.010 0.000 0.281 36 V C -0.192 175.964 176.094 0.103 0.000 1.041 36 V CA 1.396 63.688 62.300 -0.015 0.000 1.016 36 V CB -0.077 31.708 31.823 -0.063 0.000 0.984 36 V HN 0.621 8.719 8.190 -0.155 0.000 0.478 37 I N 8.642 129.326 120.570 0.191 0.000 2.962 37 I HA 0.050 4.279 4.170 0.098 0.000 0.246 37 I C -0.043 176.162 176.117 0.147 0.000 1.091 37 I CA 1.320 62.701 61.300 0.135 0.000 1.469 37 I CB 0.967 39.025 38.000 0.097 0.000 1.324 37 I HN -0.253 8.141 8.210 0.306 0.000 0.461 38 N N 0.401 119.212 118.700 0.185 0.000 2.576 38 N HA 0.155 4.976 4.740 0.134 0.000 0.269 38 N C -2.244 173.368 175.510 0.170 0.000 1.058 38 N CA -0.795 52.343 53.050 0.148 0.000 0.860 38 N CB 1.362 39.912 38.487 0.104 0.000 1.249 38 N HN -0.673 7.841 8.380 0.222 0.000 0.525 39 S N 4.194 120.031 115.700 0.228 0.000 2.565 39 S HA 0.233 4.772 4.470 0.115 0.000 0.290 39 S C -0.080 174.574 174.600 0.090 0.000 1.150 39 S CA -0.336 58.009 58.200 0.242 0.000 1.058 39 S CB 2.835 66.345 63.200 0.516 0.000 1.032 39 S HN 0.027 8.462 8.310 0.210 0.000 0.510 40 G N 3.569 112.365 108.800 -0.007 0.000 2.603 40 G HA2 -0.396 3.575 3.960 0.017 0.000 0.245 40 G HA3 -0.396 3.542 3.960 -0.038 0.000 0.245 40 G C -0.620 174.253 174.900 -0.045 0.000 1.195 40 G CA 0.024 45.112 45.100 -0.020 0.000 0.953 40 G HN 0.209 8.441 8.290 -0.097 0.000 0.566 41 N N 1.848 120.537 118.700 -0.019 0.000 3.967 41 N HA -0.494 4.241 4.740 -0.009 0.000 0.227 41 N C -0.070 175.419 175.510 -0.035 0.000 0.226 41 N CA 2.019 55.056 53.050 -0.022 0.000 3.007 41 N CB -1.175 37.299 38.487 -0.022 0.000 1.344 41 N HN 0.329 8.708 8.380 -0.002 0.000 0.315 42 G N 1.195 109.961 108.800 -0.056 0.000 2.502 42 G HA2 0.092 4.085 3.960 -0.067 0.000 0.305 42 G HA3 0.092 4.025 3.960 -0.046 0.000 0.305 42 G C -1.866 172.994 174.900 -0.068 0.000 1.190 42 G CA -0.646 44.419 45.100 -0.059 0.000 0.933 42 G HN 0.254 8.477 8.290 -0.069 0.026 0.503 43 V N -2.012 117.866 119.914 -0.060 0.000 3.369 43 V HA 0.153 4.239 4.120 -0.058 0.000 0.309 43 V C -1.183 174.867 176.094 -0.074 0.000 1.069 43 V CA -1.739 60.526 62.300 -0.059 0.000 1.042 43 V CB 1.323 33.120 31.823 -0.044 0.000 1.192 43 V HN -0.146 8.012 8.190 -0.054 0.000 0.447 44 K N -2.583 117.775 120.400 -0.069 0.000 2.991 44 K HA 0.120 4.398 4.320 -0.072 0.000 0.309 44 K C -2.512 174.047 176.600 -0.067 0.000 1.122 44 K CA -0.807 55.434 56.287 -0.078 0.000 0.879 44 K CB -1.269 31.165 32.500 -0.109 0.000 1.418 44 K HN -0.190 8.025 8.250 -0.058 0.000 0.369 45 P HA 0.178 4.573 4.420 -0.042 0.000 0.279 45 P C -0.467 176.801 177.300 -0.054 0.000 1.276 45 P CA -0.734 62.336 63.100 -0.050 0.000 0.801 45 P CB 1.031 32.705 31.700 -0.044 0.000 1.127 46 G N -2.657 106.120 108.800 -0.039 0.000 2.583 46 G HA2 -0.099 3.847 3.960 -0.023 0.000 0.275 46 G HA3 -0.099 3.838 3.960 -0.038 0.000 0.275 46 G C 0.656 175.534 174.900 -0.035 0.000 1.342 46 G CA -0.591 44.488 45.100 -0.034 0.000 1.030 46 G HN -0.001 8.270 8.290 -0.032 0.000 0.520 47 K N -2.835 117.551 120.400 -0.024 0.000 2.448 47 K HA -0.437 3.868 4.320 -0.025 0.000 0.200 47 K C 0.564 177.156 176.600 -0.014 0.000 1.045 47 K CA 2.311 58.588 56.287 -0.017 0.000 0.933 47 K CB -0.138 32.361 32.500 -0.001 0.000 0.755 47 K HN 0.335 8.574 8.250 -0.018 0.000 0.481 48 S N -5.562 110.127 115.700 -0.017 0.000 2.631 48 S HA -0.105 4.362 4.470 -0.005 0.000 0.217 48 S C -0.159 174.425 174.600 -0.027 0.000 0.958 48 S CA -0.404 57.788 58.200 -0.014 0.000 0.920 48 S CB -0.525 62.668 63.200 -0.012 0.000 0.776 48 S HN -0.424 7.783 8.310 -0.020 0.091 0.517 49 D N 2.525 122.900 120.400 -0.043 0.000 2.372 49 D HA -0.064 4.541 4.640 -0.059 0.000 0.243 49 D C -1.425 174.829 176.300 -0.078 0.000 1.121 49 D CA 0.598 54.559 54.000 -0.066 0.000 0.898 49 D CB 1.889 42.636 40.800 -0.089 0.000 1.202 49 D HN 0.193 8.324 8.370 -0.043 0.213 0.428 50 T N 3.512 118.013 114.554 -0.088 0.000 2.847 50 T HA 0.248 4.528 4.350 -0.117 0.000 0.291 50 T C -1.573 173.043 174.700 -0.140 0.000 0.998 50 T CA -0.088 61.950 62.100 -0.103 0.000 0.967 50 T CB 1.117 69.948 68.868 -0.061 0.000 0.954 50 T HN 0.059 8.250 8.240 -0.081 0.000 0.441 51 V N 3.070 122.852 119.914 -0.219 0.000 3.040 51 V HA 0.643 4.667 4.120 -0.160 0.000 0.312 51 V C -2.223 173.719 176.094 -0.253 0.000 1.115 51 V CA -2.750 59.415 62.300 -0.225 0.000 0.998 51 V CB 3.360 35.029 31.823 -0.258 0.000 1.042 51 V HN -0.177 7.842 8.190 -0.284 0.000 0.433 52 T N 5.641 120.096 114.554 -0.165 0.000 2.770 52 T HA 0.564 4.958 4.350 -0.121 -0.117 0.283 52 T C -0.941 173.709 174.700 -0.084 0.000 0.988 52 T CA 0.208 62.242 62.100 -0.110 0.000 0.957 52 T CB 0.557 69.395 68.868 -0.051 0.000 0.930 52 T HN -0.394 7.764 8.240 -0.137 0.000 0.443 53 V N 2.005 121.893 119.914 -0.043 0.000 3.103 53 V HA 0.707 4.837 4.120 0.018 0.000 0.311 53 V C -2.893 173.296 176.094 0.159 0.000 1.322 53 V CA -3.087 59.233 62.300 0.032 0.000 1.063 53 V CB 3.713 35.532 31.823 -0.006 0.000 1.090 53 V HN 0.950 9.119 8.190 -0.035 0.000 0.462 54 E N -1.216 119.108 120.200 0.208 0.000 2.256 54 E HA 0.509 5.034 4.350 0.292 0.000 0.268 54 E C -1.492 175.334 176.600 0.377 0.000 0.877 54 E CA -1.160 55.396 56.400 0.261 0.000 0.757 54 E CB 3.549 33.341 29.700 0.154 0.000 1.183 54 E HN -0.306 8.165 8.360 0.185 0.000 0.418 55 Y N 2.237 122.670 120.300 0.223 0.000 2.588 55 Y HA 0.789 5.596 4.550 0.236 -0.115 0.343 55 Y C -2.411 173.646 175.900 0.261 0.000 1.065 55 Y CA -2.255 56.004 58.100 0.263 0.000 1.038 55 Y CB 3.144 41.815 38.460 0.352 0.000 1.297 55 Y HN 0.065 8.555 8.280 0.351 0.000 0.467 56 T N 2.608 117.262 114.554 0.166 0.000 2.864 56 T HA 0.243 4.518 4.350 -0.126 0.000 0.299 56 T C -1.078 173.763 174.700 0.235 0.000 1.011 56 T CA -0.212 61.920 62.100 0.054 0.000 0.975 56 T CB 1.771 70.685 68.868 0.078 0.000 0.962 56 T HN 0.130 8.599 8.240 0.380 0.000 0.448 57 G N 3.667 112.647 108.800 0.300 0.000 2.400 57 G HA2 0.612 5.158 3.960 0.976 0.000 0.333 57 G HA3 0.612 4.876 3.960 0.266 -0.144 0.333 57 G C -2.834 171.993 174.900 -0.121 0.000 1.143 57 G CA -1.336 44.008 45.100 0.407 0.000 0.914 57 G HN -0.134 8.255 8.290 0.165 0.000 0.480 58 R N 2.232 122.372 120.500 -0.600 0.000 2.668 58 R HA 0.369 4.272 4.340 -0.729 0.000 0.272 58 R C -2.415 173.390 176.300 -0.826 0.000 1.019 58 R CA -1.458 54.231 56.100 -0.684 0.000 0.894 58 R CB 3.940 34.045 30.300 -0.325 0.000 1.228 58 R HN -0.495 7.438 8.270 -0.562 0.000 0.460 59 L N 2.393 123.208 121.223 -0.680 0.000 2.439 59 L HA 0.297 4.342 4.340 -0.493 0.000 0.261 59 L C 1.440 178.110 176.870 -0.335 0.000 1.153 59 L CA -0.735 53.832 54.840 -0.455 0.000 0.808 59 L CB 0.807 42.711 42.059 -0.259 0.000 1.126 59 L HN -0.232 7.658 8.230 -0.566 0.000 0.460 60 I N 0.975 121.381 120.570 -0.272 0.000 2.800 60 I HA -0.377 3.562 4.170 -0.386 0.000 0.266 60 I C 0.346 176.345 176.117 -0.197 0.000 1.249 60 I CA 1.287 62.429 61.300 -0.264 0.000 1.458 60 I CB -0.104 37.797 38.000 -0.165 0.000 1.093 60 I HN 0.516 8.591 8.210 -0.225 0.000 0.466 61 D N -1.237 119.065 120.400 -0.164 0.000 2.350 61 D HA -0.225 4.355 4.640 -0.100 0.000 0.216 61 D C 0.989 177.216 176.300 -0.122 0.000 0.968 61 D CA 1.422 55.351 54.000 -0.119 0.000 0.894 61 D CB 0.234 40.980 40.800 -0.091 0.000 0.909 61 D HN 0.058 8.228 8.370 -0.175 0.094 0.520 62 G N -2.272 106.430 108.800 -0.163 0.000 2.175 62 G HA2 -0.387 3.503 3.960 -0.117 0.000 0.244 62 G HA3 -0.387 3.467 3.960 -0.176 0.000 0.244 62 G C -0.842 173.986 174.900 -0.120 0.000 0.982 62 G CA 0.292 45.305 45.100 -0.146 0.000 0.641 62 G HN 0.085 8.073 8.290 -0.208 0.177 0.527 63 T N 0.446 114.930 114.554 -0.118 0.000 2.841 63 T HA 0.175 4.484 4.350 -0.068 0.000 0.283 63 T C -0.804 173.842 174.700 -0.090 0.000 1.000 63 T CA -2.145 59.907 62.100 -0.080 0.000 0.977 63 T CB 1.922 70.764 68.868 -0.043 0.000 0.979 63 T HN -0.778 7.323 8.240 -0.135 0.058 0.446 64 V N 9.217 129.103 119.914 -0.047 0.000 2.599 64 V HA -0.179 4.002 4.120 -0.085 -0.111 0.300 64 V C 0.043 176.222 176.094 0.143 0.000 1.034 64 V CA 0.408 62.712 62.300 0.005 0.000 1.115 64 V CB 0.466 32.313 31.823 0.040 0.000 0.934 64 V HN 0.590 8.759 8.190 -0.035 0.000 0.485 65 F N 5.823 125.763 119.950 -0.016 0.000 2.582 65 F HA 0.340 4.859 4.527 -0.014 0.000 0.290 65 F C -0.234 175.563 175.800 -0.005 0.000 1.115 65 F CA -2.221 55.774 58.000 -0.007 0.000 1.445 65 F CB 0.608 39.611 39.000 0.005 0.000 1.126 65 F HN 0.138 8.639 8.300 0.335 0.000 0.574 66 D N -0.277 120.373 120.400 0.418 0.000 2.687 66 D HA 0.086 4.740 4.640 0.023 0.000 0.213 66 D C -2.353 173.967 176.300 0.034 0.000 1.218 66 D CA 1.120 55.141 54.000 0.035 0.000 0.768 66 D CB 2.017 42.667 40.800 -0.250 0.000 1.855 66 D HN -0.775 8.128 8.370 0.889 0.000 0.508 67 S N 4.916 120.593 115.700 -0.040 0.000 2.561 67 S HA 0.627 4.959 4.470 -0.228 0.000 0.303 67 S C 0.651 175.179 174.600 -0.120 0.000 1.110 67 S CA -1.219 56.914 58.200 -0.113 0.000 1.034 67 S CB 3.028 66.206 63.200 -0.037 0.000 1.010 67 S HN 0.402 8.698 8.310 -0.024 0.000 0.482 68 T N 0.883 115.322 114.554 -0.192 0.000 3.043 68 T HA -0.017 4.314 4.350 -0.031 0.000 0.263 68 T C 0.893 175.588 174.700 -0.008 0.000 1.094 68 T CA 2.314 64.378 62.100 -0.059 0.000 1.127 68 T CB 0.186 69.068 68.868 0.024 0.000 0.905 68 T HN 0.096 8.106 8.240 -0.383 0.000 0.490 69 E N 1.464 121.655 120.200 -0.016 0.000 2.051 69 E HA -0.239 4.131 4.350 0.033 0.000 0.189 69 E C 2.323 178.929 176.600 0.011 0.000 0.979 69 E CA 2.765 59.175 56.400 0.017 0.000 0.803 69 E CB -0.286 29.432 29.700 0.030 0.000 0.761 69 E HN -0.486 7.805 8.360 -0.059 0.034 0.451 70 K N -1.730 118.671 120.400 0.001 0.000 2.097 70 K HA -0.179 4.147 4.320 0.009 0.000 0.206 70 K C 1.881 178.483 176.600 0.004 0.000 1.049 70 K CA 1.963 58.253 56.287 0.005 0.000 0.933 70 K CB -0.707 31.795 32.500 0.003 0.000 0.717 70 K HN 0.239 8.484 8.250 -0.009 0.000 0.442 71 T N -2.274 112.280 114.554 0.000 0.000 2.897 71 T HA -0.212 4.140 4.350 0.002 0.000 0.271 71 T C 0.897 175.602 174.700 0.009 0.000 1.084 71 T CA 2.112 64.214 62.100 0.003 0.000 1.123 71 T CB 0.188 69.056 68.868 0.001 0.000 0.865 71 T HN -0.684 7.539 8.240 -0.007 0.013 0.496 72 G N -1.275 107.532 108.800 0.013 0.000 2.175 72 G HA2 -0.400 3.567 3.960 0.013 0.000 0.244 72 G HA3 -0.400 3.569 3.960 0.016 0.000 0.244 72 G C -0.959 173.953 174.900 0.021 0.000 0.982 72 G CA -0.112 44.997 45.100 0.015 0.000 0.641 72 G HN -0.555 7.574 8.290 0.013 0.168 0.527 73 K N 0.639 121.055 120.400 0.027 0.000 2.502 73 K HA 0.376 4.716 4.320 0.033 0.000 0.254 73 K C -2.758 173.876 176.600 0.057 0.000 0.947 73 K CA -3.215 53.094 56.287 0.037 0.000 0.834 73 K CB 1.795 34.317 32.500 0.036 0.000 1.112 73 K HN -0.712 7.495 8.250 0.024 0.057 0.427 74 P HA -0.200 4.279 4.420 0.098 0.000 0.269 74 P C -1.441 175.940 177.300 0.136 0.000 1.217 74 P CA -0.078 63.076 63.100 0.090 0.000 0.783 74 P CB 0.568 32.307 31.700 0.065 0.000 0.898 75 A N 2.116 125.063 122.820 0.211 0.000 2.276 75 A HA 0.256 4.750 4.320 0.289 0.000 0.300 75 A C -1.723 176.025 177.584 0.273 0.000 1.235 75 A CA -0.492 51.742 52.037 0.329 0.000 0.867 75 A CB 1.696 21.041 19.000 0.576 0.000 1.137 75 A HN 0.482 8.760 8.150 0.213 0.000 0.527 76 T N 5.446 120.162 114.554 0.270 0.000 2.864 76 T HA 0.571 4.925 4.350 0.006 0.000 0.299 76 T C -0.865 173.984 174.700 0.249 0.000 1.011 76 T CA -0.221 61.962 62.100 0.139 0.000 0.975 76 T CB 0.875 69.788 68.868 0.075 0.000 0.962 76 T HN 0.258 8.669 8.240 0.285 0.000 0.448 77 F N 4.262 124.234 119.950 0.036 0.000 2.713 77 F HA 0.490 5.033 4.527 0.026 0.000 0.311 77 F C -2.787 173.021 175.800 0.013 0.000 1.141 77 F CA -1.752 56.267 58.000 0.031 0.000 0.939 77 F CB 2.164 41.195 39.000 0.052 0.000 1.325 77 F HN -0.033 8.025 8.300 -0.404 0.000 0.453 78 Q N -0.695 119.200 119.800 0.157 0.000 2.222 78 Q HA 0.258 4.607 4.340 -0.103 -0.071 0.252 78 Q C 0.466 176.567 176.000 0.169 0.000 0.926 78 Q CA -1.095 54.734 55.803 0.043 0.000 0.899 78 Q CB 1.242 30.007 28.738 0.046 0.000 1.250 78 Q HN 0.155 8.585 8.270 0.267 0.000 0.441 79 V N 2.586 122.525 119.914 0.042 0.000 2.568 79 V HA -0.416 3.817 4.120 0.188 0.000 0.253 79 V C 0.630 176.798 176.094 0.123 0.000 1.072 79 V CA 2.423 64.777 62.300 0.090 0.000 1.084 79 V CB 0.220 32.028 31.823 -0.025 0.000 0.676 79 V HN -0.023 8.138 8.190 -0.049 0.000 0.469 80 S N -2.698 113.053 115.700 0.085 0.000 2.593 80 S HA -0.096 4.410 4.470 0.061 0.000 0.217 80 S C 0.951 175.598 174.600 0.078 0.000 0.966 80 S CA 1.078 59.318 58.200 0.067 0.000 0.914 80 S CB -0.730 62.492 63.200 0.037 0.000 0.776 80 S HN -0.230 8.088 8.310 0.064 0.031 0.523 81 Q N 0.470 120.343 119.800 0.121 0.000 2.280 81 Q HA 0.043 4.420 4.340 0.061 0.000 0.201 81 Q C -0.978 175.060 176.000 0.064 0.000 0.890 81 Q CA -0.470 55.390 55.803 0.095 0.000 0.947 81 Q CB 0.586 29.398 28.738 0.122 0.000 1.081 81 Q HN -0.372 7.817 8.270 0.171 0.183 0.502 82 V N -4.720 115.250 119.914 0.092 0.000 3.284 82 V HA 0.283 4.359 4.120 -0.074 0.000 0.309 82 V C -0.580 175.511 176.094 -0.004 0.000 1.190 82 V CA -2.666 59.646 62.300 0.020 0.000 1.038 82 V CB 2.000 33.911 31.823 0.146 0.000 1.198 82 V HN -0.692 7.514 8.190 0.140 0.068 0.465 83 I N -6.863 113.653 120.570 -0.090 0.000 3.045 83 I HA 0.069 4.130 4.170 -0.181 0.000 0.288 83 I C -0.831 175.269 176.117 -0.030 0.000 1.238 83 I CA -0.806 60.420 61.300 -0.124 0.000 1.396 83 I CB -1.220 36.671 38.000 -0.182 0.000 1.355 83 I HN -0.130 7.958 8.210 -0.203 0.000 0.601 84 P HA -0.322 4.092 4.420 -0.011 0.000 0.214 84 P C 1.551 178.881 177.300 0.050 0.000 1.172 84 P CA 3.086 66.174 63.100 -0.020 0.000 0.925 84 P CB 0.021 31.687 31.700 -0.058 0.000 0.793 85 G N -2.876 105.966 108.800 0.071 0.000 2.513 85 G HA2 -0.327 3.730 3.960 0.162 0.000 0.219 85 G HA3 -0.327 3.694 3.960 0.102 0.000 0.219 85 G C 0.862 175.886 174.900 0.205 0.000 1.160 85 G CA 2.091 47.272 45.100 0.135 0.000 0.767 85 G HN -0.368 7.941 8.290 0.031 0.000 0.571 86 W N 2.580 123.847 121.300 -0.056 0.000 2.358 86 W HA -0.204 4.409 4.660 -0.079 0.000 0.303 86 W C 2.231 178.726 176.519 -0.041 0.000 1.208 86 W CA 2.158 59.456 57.345 -0.078 0.000 1.274 86 W CB -0.048 29.325 29.460 -0.146 0.000 1.138 86 W HN -0.197 8.177 8.180 0.322 0.000 0.515 87 T N -1.004 113.662 114.554 0.187 0.000 2.803 87 T HA -0.362 4.241 4.350 0.102 -0.191 0.269 87 T C 2.457 177.184 174.700 0.044 0.000 1.052 87 T CA 3.521 65.679 62.100 0.096 0.000 1.136 87 T CB -0.466 68.444 68.868 0.070 0.000 0.864 87 T HN 0.081 8.440 8.240 0.197 0.000 0.467 88 E N 2.861 123.092 120.200 0.051 0.000 2.028 88 E HA -0.282 4.087 4.350 0.032 0.000 0.190 88 E C 1.389 178.005 176.600 0.026 0.000 0.984 88 E CA 2.406 58.829 56.400 0.039 0.000 0.800 88 E CB -0.244 29.488 29.700 0.053 0.000 0.758 88 E HN -0.680 7.613 8.360 0.074 0.112 0.448 89 A N -0.753 122.068 122.820 0.002 0.000 1.855 89 A HA -0.254 4.101 4.320 0.058 0.000 0.215 89 A C 2.474 180.002 177.584 -0.093 0.000 1.191 89 A CA 2.948 54.967 52.037 -0.030 0.000 0.613 89 A CB -0.400 18.516 19.000 -0.140 0.000 0.829 89 A HN -0.663 7.494 8.150 0.012 0.000 0.442 90 L N -3.229 117.883 121.223 -0.184 0.000 2.187 90 L HA -0.311 3.831 4.340 -0.330 0.000 0.213 90 L C 2.572 179.333 176.870 -0.182 0.000 1.100 90 L CA 2.797 57.492 54.840 -0.241 0.000 0.765 90 L CB -1.638 40.292 42.059 -0.215 0.000 0.904 90 L HN 0.146 8.268 8.230 -0.181 0.000 0.437 91 Q N -1.451 118.290 119.800 -0.099 0.000 2.291 91 Q HA -0.229 4.060 4.340 -0.085 0.000 0.205 91 Q C 1.414 177.363 176.000 -0.085 0.000 0.970 91 Q CA 2.625 58.384 55.803 -0.074 0.000 0.876 91 Q CB 0.138 28.861 28.738 -0.025 0.000 0.935 91 Q HN -0.517 7.581 8.270 -0.066 0.132 0.455 92 L N -3.880 117.294 121.223 -0.082 0.000 2.616 92 L HA 0.036 4.348 4.340 -0.047 0.000 0.229 92 L C -0.085 176.582 176.870 -0.337 0.000 1.110 92 L CA -1.245 53.556 54.840 -0.066 0.000 0.884 92 L CB 0.733 42.890 42.059 0.163 0.000 1.115 92 L HN -0.387 7.640 8.230 -0.067 0.163 0.481 93 M N 0.956 120.248 119.600 -0.514 0.000 2.220 93 M HA -0.012 3.650 4.480 -1.363 0.000 0.343 93 M C -2.132 173.867 176.300 -0.501 0.000 1.470 93 M CA -1.162 53.653 55.300 -0.809 0.000 1.161 93 M CB -0.262 31.913 32.600 -0.709 0.000 1.737 93 M HN -0.949 6.942 8.290 -0.363 0.181 0.464 94 P HA 0.178 4.466 4.420 -0.221 0.000 0.282 94 P C -1.339 175.816 177.300 -0.242 0.000 1.249 94 P CA -1.417 61.519 63.100 -0.274 0.000 0.806 94 P CB 1.199 32.776 31.700 -0.206 0.000 0.984 95 A N 2.351 125.067 122.820 -0.172 0.000 2.584 95 A HA -0.267 3.963 4.320 -0.150 0.000 0.239 95 A C 0.462 177.978 177.584 -0.112 0.000 1.043 95 A CA 1.803 53.758 52.037 -0.137 0.000 0.756 95 A CB 0.080 19.018 19.000 -0.103 0.000 0.963 95 A HN -0.384 7.674 8.150 -0.154 0.000 0.511 96 G N -0.005 108.740 108.800 -0.093 0.000 2.225 96 G HA2 -0.545 3.388 3.960 -0.045 0.000 0.254 96 G HA3 -0.545 3.477 3.960 -0.030 -0.080 0.254 96 G C 0.234 175.113 174.900 -0.036 0.000 0.988 96 G CA 0.134 45.205 45.100 -0.049 0.000 0.625 96 G HN 0.455 8.597 8.290 -0.098 0.089 0.527 97 S N 1.296 116.922 115.700 -0.124 0.000 2.634 97 S HA 0.262 4.816 4.470 -0.090 -0.138 0.254 97 S C -0.308 174.225 174.600 -0.110 0.000 1.299 97 S CA 0.465 58.559 58.200 -0.177 0.000 0.974 97 S CB 1.543 64.466 63.200 -0.462 0.000 1.001 97 S HN -0.021 8.096 8.310 -0.174 0.088 0.584 98 T N 1.358 115.835 114.554 -0.129 0.000 3.755 98 T HA 0.412 4.841 4.350 -0.153 -0.170 0.327 98 T C -1.989 172.814 174.700 0.171 0.000 0.801 98 T CA 0.205 62.251 62.100 -0.090 0.000 1.026 98 T CB 1.105 69.856 68.868 -0.194 0.000 1.040 98 T HN 0.158 8.308 8.240 -0.149 0.000 0.470 99 W N 4.590 125.806 121.300 -0.140 0.000 2.706 99 W HA 0.419 5.060 4.660 -0.032 0.000 0.346 99 W C -1.768 174.699 176.519 -0.086 0.000 1.071 99 W CA -3.224 54.049 57.345 -0.120 0.000 1.206 99 W CB 3.591 32.876 29.460 -0.291 0.000 1.413 99 W HN -0.019 8.167 8.180 0.010 0.000 0.542 100 E N 0.379 120.708 120.200 0.214 0.000 2.186 100 E HA 0.777 5.421 4.350 0.205 -0.171 0.255 100 E C -1.116 175.582 176.600 0.164 0.000 0.881 100 E CA -1.517 55.008 56.400 0.207 0.000 0.752 100 E CB 1.747 31.590 29.700 0.238 0.000 1.176 100 E HN -0.020 8.472 8.360 0.221 0.000 0.421 101 I N -1.632 119.023 120.570 0.142 0.000 2.460 101 I HA 0.617 4.608 4.170 -0.298 0.000 0.298 101 I C -1.730 174.551 176.117 0.274 0.000 0.989 101 I CA -2.106 59.197 61.300 0.006 0.000 1.173 101 I CB 2.583 40.569 38.000 -0.024 0.000 1.338 101 I HN -0.164 8.169 8.210 0.206 0.000 0.456 102 Y N 1.357 121.875 120.300 0.362 0.000 2.426 102 Y HA 0.586 5.533 4.550 0.395 -0.159 0.325 102 Y C -1.205 174.891 175.900 0.326 0.000 0.989 102 Y CA -2.876 55.434 58.100 0.350 0.000 1.284 102 Y CB 0.648 39.271 38.460 0.272 0.000 1.104 102 Y HN -0.257 7.485 8.280 -0.896 0.000 0.481 103 V N 4.326 124.546 119.914 0.511 0.000 2.328 103 V HA 0.346 4.644 4.120 0.296 0.000 0.278 103 V C -1.111 175.178 176.094 0.325 0.000 1.021 103 V CA -3.839 58.691 62.300 0.383 0.000 0.838 103 V CB 0.801 32.864 31.823 0.401 0.000 0.999 103 V HN 0.156 8.751 8.190 0.676 0.000 0.447 104 P HA 0.184 4.724 4.420 0.200 0.000 0.269 104 P C 0.982 178.380 177.300 0.164 0.000 1.215 104 P CA -0.514 62.700 63.100 0.191 0.000 0.780 104 P CB 0.464 32.250 31.700 0.144 0.000 0.898 105 S N 3.595 119.381 115.700 0.143 0.000 2.380 105 S HA -0.411 4.151 4.470 0.153 0.000 0.229 105 S C 2.436 177.102 174.600 0.111 0.000 1.043 105 S CA 3.663 61.942 58.200 0.131 0.000 1.038 105 S CB -0.528 62.738 63.200 0.109 0.000 0.872 105 S HN 0.642 9.033 8.310 0.136 0.000 0.456 106 G N 0.117 108.973 108.800 0.093 0.000 2.564 106 G HA2 -0.203 3.796 3.960 0.066 0.000 0.216 106 G HA3 -0.203 3.797 3.960 0.068 0.000 0.216 106 G C -0.046 174.895 174.900 0.068 0.000 1.124 106 G CA 1.579 46.723 45.100 0.073 0.000 0.764 106 G HN 0.180 8.514 8.290 0.093 0.012 0.550 107 L N -3.074 118.199 121.223 0.084 0.000 2.731 107 L HA 0.236 4.609 4.340 0.055 0.000 0.240 107 L C -1.150 175.756 176.870 0.060 0.000 1.120 107 L CA -0.609 54.276 54.840 0.075 0.000 0.913 107 L CB 0.068 42.188 42.059 0.101 0.000 1.213 107 L HN -0.200 7.885 8.230 0.105 0.208 0.515 108 A N 0.105 122.966 122.820 0.068 0.000 2.940 108 A HA 0.187 4.494 4.320 -0.022 0.000 0.210 108 A C 0.007 177.561 177.584 -0.049 0.000 2.267 108 A CA 0.494 52.546 52.037 0.025 0.000 1.544 108 A CB 0.050 19.112 19.000 0.104 0.000 1.180 108 A HN -0.390 7.684 8.150 0.094 0.132 0.403 109 Y N -2.354 117.960 120.300 0.023 0.000 2.500 109 Y HA -0.110 4.447 4.550 0.011 0.000 0.270 109 Y C 0.156 176.073 175.900 0.028 0.000 1.134 109 Y CA 1.033 59.143 58.100 0.017 0.000 1.293 109 Y CB 1.305 39.770 38.460 0.008 0.000 1.063 109 Y HN -0.053 8.378 8.280 0.253 0.000 0.534 110 G N -1.909 106.989 108.800 0.164 0.000 2.784 110 G HA2 -0.131 3.893 3.960 0.106 0.000 0.686 110 G HA3 -0.131 3.921 3.960 0.092 -0.037 0.686 110 G C -1.935 173.031 174.900 0.110 0.000 1.156 110 G CA -0.969 44.200 45.100 0.115 0.000 0.757 110 G HN -0.676 7.667 8.290 0.160 0.043 0.642 111 P HA -0.113 4.435 4.420 0.071 -0.086 0.229 111 P C -0.589 176.749 177.300 0.064 0.000 1.150 111 P CA 0.594 63.736 63.100 0.070 0.000 0.765 111 P CB 0.387 32.121 31.700 0.057 0.000 0.783 112 R N -2.195 118.349 120.500 0.073 0.000 2.652 112 R HA -0.090 4.289 4.340 0.066 0.000 0.271 112 R C 0.592 176.937 176.300 0.075 0.000 1.129 112 R CA -0.221 55.922 56.100 0.071 0.000 1.200 112 R CB 0.695 31.037 30.300 0.071 0.000 1.146 112 R HN -0.435 7.783 8.270 0.081 0.100 0.581 113 S N -0.978 114.771 115.700 0.082 0.000 2.711 113 S HA -0.125 4.403 4.470 0.097 0.000 0.237 113 S C 0.037 174.671 174.600 0.058 0.000 0.971 113 S CA 1.549 59.804 58.200 0.091 0.000 0.964 113 S CB -0.932 62.342 63.200 0.123 0.000 0.775 113 S HN 0.393 8.752 8.310 0.083 0.000 0.540 114 V N -0.575 119.373 119.914 0.057 0.000 3.342 114 V HA 0.040 4.156 4.120 -0.007 0.000 0.322 114 V C -0.330 175.755 176.094 -0.016 0.000 1.370 114 V CA -0.948 61.373 62.300 0.034 0.000 1.170 114 V CB -0.352 31.534 31.823 0.105 0.000 1.101 114 V HN -0.704 7.369 8.190 0.075 0.162 0.442 115 G N 0.967 109.766 108.800 -0.000 0.000 2.404 115 G HA2 -0.107 3.932 3.960 0.029 0.000 0.289 115 G HA3 -0.107 3.909 3.960 0.095 0.000 0.289 115 G C -0.406 174.385 174.900 -0.182 0.000 1.074 115 G CA 0.455 45.550 45.100 -0.008 0.000 1.210 115 G HN -0.808 7.407 8.290 0.026 0.090 0.434 116 G N 4.992 113.497 108.800 -0.491 0.000 2.713 116 G HA2 -0.036 3.252 3.960 -1.120 0.000 0.170 116 G HA3 -0.036 3.587 3.960 -0.561 0.000 0.170 116 G C -0.721 174.046 174.900 -0.222 0.000 1.724 116 G CA 0.559 45.281 45.100 -0.630 0.000 0.892 116 G HN -0.512 7.463 8.290 -0.525 0.000 0.376 117 P HA -0.133 4.218 4.420 -0.116 0.000 0.218 117 P C -0.586 176.784 177.300 0.117 0.000 1.148 117 P CA 1.310 64.372 63.100 -0.064 0.000 0.822 117 P CB -0.104 31.517 31.700 -0.131 0.000 0.784 118 I N -0.548 120.112 120.570 0.150 0.000 2.312 118 I HA -0.008 4.356 4.170 0.323 0.000 0.291 118 I C -0.699 175.500 176.117 0.136 0.000 1.031 118 I CA -0.913 60.520 61.300 0.223 0.000 1.293 118 I CB 0.240 38.385 38.000 0.241 0.000 1.403 118 I HN -0.634 7.626 8.210 0.111 0.017 0.484 119 G N 5.854 114.731 108.800 0.128 0.000 2.707 119 G HA2 -0.163 4.061 3.960 0.053 0.000 0.231 119 G HA3 -0.163 3.828 3.960 0.052 0.000 0.231 119 G C -1.890 173.040 174.900 0.050 0.000 1.246 119 G CA -1.016 44.123 45.100 0.067 0.000 0.852 119 G HN 0.173 8.568 8.290 0.175 0.000 0.584 120 P HA -0.163 4.286 4.420 0.049 0.000 0.267 120 P C -0.581 176.730 177.300 0.018 0.000 1.205 120 P CA -0.010 63.106 63.100 0.026 0.000 0.765 120 P CB 0.338 32.042 31.700 0.007 0.000 0.828 121 N N -2.910 115.814 118.700 0.039 0.000 2.696 121 N HA -0.514 4.257 4.740 0.051 0.000 0.249 121 N C -1.480 174.050 175.510 0.033 0.000 1.090 121 N CA 1.764 54.835 53.050 0.036 0.000 0.716 121 N CB -1.355 37.141 38.487 0.016 0.000 1.020 121 N HN 0.401 8.814 8.380 0.055 0.000 0.548 122 E N -1.895 118.332 120.200 0.045 0.000 2.176 122 E HA 0.233 4.595 4.350 0.019 0.000 0.267 122 E C -1.221 175.420 176.600 0.068 0.000 0.893 122 E CA -1.633 54.787 56.400 0.034 0.000 0.761 122 E CB 2.981 32.688 29.700 0.011 0.000 1.133 122 E HN -0.698 7.675 8.360 0.060 0.023 0.409 123 T N 5.706 120.305 114.554 0.074 0.000 2.771 123 T HA -0.000 4.454 4.350 0.173 0.000 0.291 123 T C -1.402 173.323 174.700 0.041 0.000 0.954 123 T CA 0.436 62.624 62.100 0.146 0.000 1.045 123 T CB 0.550 69.587 68.868 0.283 0.000 0.917 123 T HN 0.222 8.493 8.240 0.053 0.000 0.484 124 L N 5.766 127.008 121.223 0.031 0.000 2.319 124 L HA 0.351 4.481 4.340 -0.350 0.000 0.267 124 L C -1.385 175.291 176.870 -0.323 0.000 1.011 124 L CA -1.167 53.508 54.840 -0.274 0.000 0.818 124 L CB 3.649 45.475 42.059 -0.388 0.000 1.316 124 L HN 0.016 8.339 8.230 0.155 0.000 0.432 125 I N -1.391 118.849 120.570 -0.550 0.000 2.441 125 I HA 0.191 4.402 4.170 0.069 0.000 0.295 125 I C -1.460 174.363 176.117 -0.490 0.000 0.994 125 I CA -0.593 60.548 61.300 -0.266 0.000 1.144 125 I CB 2.111 40.065 38.000 -0.078 0.000 1.314 125 I HN -0.297 7.536 8.210 -0.628 0.000 0.445 126 F N 5.192 125.353 119.950 0.352 0.000 2.547 126 F HA 0.308 5.104 4.527 0.448 0.000 0.316 126 F C -1.309 174.662 175.800 0.286 0.000 1.121 126 F CA -1.546 56.692 58.000 0.397 0.000 0.911 126 F CB 3.625 42.944 39.000 0.532 0.000 1.179 126 F HN 0.338 8.846 8.300 0.346 0.000 0.443 127 K N 3.001 123.683 120.400 0.470 0.000 2.404 127 K HA 0.323 4.787 4.320 0.240 0.000 0.257 127 K C -1.921 174.855 176.600 0.293 0.000 1.026 127 K CA -1.289 55.179 56.287 0.302 0.000 0.951 127 K CB 0.380 33.022 32.500 0.238 0.000 1.203 127 K HN 0.344 8.942 8.250 0.580 0.000 0.446 128 I N 4.431 125.095 120.570 0.157 0.000 2.312 128 I HA 0.036 4.316 4.170 0.183 0.000 0.290 128 I C -1.741 174.402 176.117 0.043 0.000 1.008 128 I CA -0.653 60.696 61.300 0.081 0.000 1.226 128 I CB 0.751 38.684 38.000 -0.111 0.000 1.371 128 I HN 0.124 8.409 8.210 0.125 0.000 0.468 129 H N 8.386 127.491 119.070 0.058 0.000 2.691 129 H HA 0.275 4.834 4.556 0.004 0.000 0.281 129 H C -1.380 173.929 175.328 -0.032 0.000 1.121 129 H CA -1.870 54.190 56.048 0.021 0.000 1.254 129 H CB 1.913 31.708 29.762 0.056 0.000 1.390 129 H HN -0.163 8.266 8.280 0.248 0.000 0.491 130 L N 6.396 127.665 121.223 0.076 0.000 2.313 130 L HA 0.134 4.436 4.340 -0.062 0.000 0.282 130 L C -1.944 174.909 176.870 -0.027 0.000 1.092 130 L CA -0.604 54.209 54.840 -0.045 0.000 0.831 130 L CB 0.718 42.678 42.059 -0.164 0.000 1.159 130 L HN -0.444 7.811 8.230 0.041 0.000 0.442 131 I N 6.415 126.953 120.570 -0.052 0.000 2.364 131 I HA -0.169 3.966 4.170 -0.058 0.000 0.241 131 I C 0.086 176.163 176.117 -0.068 0.000 1.082 131 I CA 1.873 63.137 61.300 -0.060 0.000 1.401 131 I CB 0.703 38.667 38.000 -0.060 0.000 1.126 131 I HN 0.022 8.196 8.210 -0.060 0.000 0.429 132 S N -4.920 110.733 115.700 -0.079 0.000 2.611 132 S HA 0.140 4.560 4.470 -0.084 0.000 0.268 132 S C -2.276 172.266 174.600 -0.095 0.000 1.156 132 S CA -0.872 57.280 58.200 -0.080 0.000 0.817 132 S CB 2.291 65.454 63.200 -0.061 0.000 1.122 132 S HN -0.814 7.445 8.310 -0.084 0.000 0.466 133 V N 2.049 121.908 119.914 -0.091 0.000 2.435 133 V HA 0.168 4.315 4.120 -0.113 -0.095 0.290 133 V C -0.580 175.470 176.094 -0.073 0.000 1.030 133 V CA -1.720 60.522 62.300 -0.096 0.000 0.881 133 V CB 1.759 33.522 31.823 -0.101 0.000 0.983 133 V HN 0.428 8.569 8.190 -0.082 0.000 0.445 134 K N 9.839 130.197 120.400 -0.070 0.000 3.834 134 K HA -0.433 3.857 4.320 -0.049 0.000 0.276 134 K C -1.183 175.391 176.600 -0.043 0.000 0.850 134 K CA 1.415 57.671 56.287 -0.052 0.000 0.704 134 K CB -1.448 31.025 32.500 -0.046 0.000 1.644 134 K HN 0.483 8.683 8.250 -0.083 0.000 0.440 135 K N -4.023 116.352 120.400 -0.042 0.000 3.125 135 K HA -0.365 3.934 4.320 -0.034 0.000 0.268 135 K C -1.104 175.474 176.600 -0.036 0.000 1.078 135 K CA 0.448 56.714 56.287 -0.035 0.000 0.775 135 K CB -2.043 30.441 32.500 -0.027 0.000 1.253 135 K HN 0.256 8.478 8.250 -0.047 0.000 0.486 136 S N -5.308 110.365 115.700 -0.044 0.000 3.484 136 S HA -0.450 4.003 4.470 -0.052 -0.014 0.384 136 S C 0.227 174.804 174.600 -0.039 0.000 0.932 136 S CA 0.574 58.748 58.200 -0.044 0.000 1.293 136 S CB -0.648 62.529 63.200 -0.039 0.000 0.919 136 S HN -0.147 8.068 8.310 -0.051 0.064 0.540 137 S N 0.000 115.675 115.700 -0.041 0.000 2.498 137 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 137 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 137 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 137 S HN 0.000 8.282 8.310 -0.047 0.000 0.517