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 1bwy_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDAFVGTWKL VDSKNFDDYM KSLGVGFATR QVGNMTKPTT IIEVNGDTVI DATA SEQUENCE IKTQSTFKNT EISFKLGVEF DETTADDRKV KSIVTLDGGK LVHVQKWNGQ DATA SEQUENCE ETSLVREMVD GKLILTLTHG TAVCTRTYEK QA 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 V HA 0.000 4.126 4.120 0.010 0.000 0.244 1 V C 0.000 175.953 176.094 -0.235 0.000 1.182 1 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 1 V CB 0.000 31.872 31.823 0.081 0.000 1.184 2 D N 3.365 123.656 120.400 -0.182 0.000 2.941 2 D HA 0.035 4.635 4.640 -0.068 0.000 0.236 2 D C -0.989 175.224 176.300 -0.146 0.000 1.147 2 D CA 0.842 54.771 54.000 -0.117 0.000 0.975 2 D CB -1.903 38.853 40.800 -0.073 0.000 1.162 2 D HN 0.352 8.643 8.370 -0.132 0.000 0.444 3 A N -2.144 120.555 122.820 -0.202 0.000 1.485 3 A HA 0.073 4.402 4.320 0.015 0.000 0.211 3 A C -0.111 177.606 177.584 0.222 0.000 1.759 3 A CA 0.927 52.918 52.037 -0.077 0.000 1.385 3 A CB 0.540 19.397 19.000 -0.238 0.000 1.293 3 A HN 0.104 8.016 8.150 -0.242 0.092 0.400 4 F N 0.121 120.279 119.950 0.346 0.000 2.115 4 F HA -0.270 4.583 4.527 0.543 0.000 0.300 4 F C 0.868 176.939 175.800 0.450 0.000 1.092 4 F CA 1.269 59.515 58.000 0.409 0.000 1.245 4 F CB -0.669 38.438 39.000 0.177 0.000 0.995 4 F HN -0.679 7.142 8.300 -0.799 0.000 0.481 5 V N -0.586 119.541 119.914 0.354 0.000 2.725 5 V HA -0.534 3.688 4.120 0.169 0.000 0.283 5 V C 0.162 176.315 176.094 0.100 0.000 0.977 5 V CA 2.658 65.065 62.300 0.179 0.000 1.184 5 V CB -2.417 29.450 31.823 0.073 0.000 0.863 5 V HN -0.778 7.560 8.190 0.267 0.013 0.459 6 G N 7.521 116.378 108.800 0.095 0.000 2.302 6 G HA2 -0.058 3.877 3.960 -0.042 0.000 0.264 6 G HA3 -0.058 3.883 3.960 -0.211 -0.107 0.264 6 G C -2.812 172.063 174.900 -0.041 0.000 1.335 6 G CA 0.273 45.334 45.100 -0.065 0.000 0.982 6 G HN 0.630 9.028 8.290 0.181 0.000 0.473 7 T N 3.008 117.460 114.554 -0.171 0.000 2.792 7 T HA 0.582 5.111 4.350 0.106 -0.116 0.280 7 T C -1.101 173.511 174.700 -0.146 0.000 0.990 7 T CA 0.744 62.815 62.100 -0.048 0.000 0.960 7 T CB 1.712 70.570 68.868 -0.017 0.000 0.939 7 T HN 0.350 8.315 8.240 -0.267 0.115 0.439 8 W N 6.095 127.442 121.300 0.078 0.000 2.647 8 W HA 0.482 5.442 4.660 0.160 -0.204 0.353 8 W C -1.507 175.173 176.519 0.269 0.000 1.080 8 W CA -1.512 55.939 57.345 0.177 0.000 1.208 8 W CB 3.342 32.922 29.460 0.201 0.000 1.396 8 W HN 1.187 9.506 8.180 0.409 0.107 0.573 9 K N 1.229 121.946 120.400 0.529 0.000 2.292 9 K HA 0.738 5.431 4.320 0.328 -0.177 0.257 9 K C -0.982 175.704 176.600 0.144 0.000 0.940 9 K CA -2.211 54.269 56.287 0.322 0.000 0.811 9 K CB 3.906 36.498 32.500 0.155 0.000 1.120 9 K HN 0.990 9.443 8.250 0.534 0.117 0.428 10 L N 7.638 128.750 121.223 -0.186 0.000 2.490 10 L HA -0.012 3.597 4.340 -1.471 -0.151 0.274 10 L C -1.514 175.176 176.870 -0.301 0.000 1.201 10 L CA 1.504 55.909 54.840 -0.725 0.000 0.869 10 L CB 0.449 42.151 42.059 -0.595 0.000 1.123 10 L HN 0.729 8.873 8.230 0.055 0.120 0.484 11 V N 5.266 125.015 119.914 -0.275 0.000 3.240 11 V HA 0.229 4.293 4.120 -0.093 0.000 0.218 11 V C -0.809 175.216 176.094 -0.116 0.000 1.190 11 V CA -0.333 61.892 62.300 -0.125 0.000 1.280 11 V CB 2.788 34.582 31.823 -0.049 0.000 1.244 11 V HN 0.668 8.625 8.190 -0.389 0.000 0.512 12 D N 0.563 120.898 120.400 -0.108 0.000 2.256 12 D HA 0.332 4.937 4.640 -0.058 0.000 0.246 12 D C -1.384 174.870 176.300 -0.077 0.000 1.042 12 D CA -0.583 53.376 54.000 -0.068 0.000 0.841 12 D CB 2.152 42.934 40.800 -0.030 0.000 1.223 12 D HN 0.205 8.507 8.370 -0.113 0.000 0.470 13 S N 1.023 116.697 115.700 -0.043 0.000 2.587 13 S HA 0.473 5.131 4.470 0.044 -0.162 0.269 13 S C -1.795 172.840 174.600 0.058 0.000 1.154 13 S CA -0.426 57.784 58.200 0.016 0.000 0.824 13 S CB 2.298 65.474 63.200 -0.040 0.000 1.118 13 S HN 0.139 8.429 8.310 -0.034 0.000 0.462 14 K N 1.812 122.290 120.400 0.131 0.000 2.571 14 K HA 0.319 4.699 4.320 0.101 0.000 0.289 14 K C -1.170 175.512 176.600 0.136 0.000 1.028 14 K CA -1.815 54.538 56.287 0.110 0.000 0.895 14 K CB 3.087 35.618 32.500 0.052 0.000 1.534 14 K HN -0.220 8.147 8.250 0.194 0.000 0.421 15 N N -3.461 115.283 118.700 0.075 0.000 2.778 15 N HA -0.264 4.484 4.740 0.013 0.000 0.249 15 N C 0.821 176.285 175.510 -0.077 0.000 1.069 15 N CA 1.720 54.773 53.050 0.006 0.000 0.831 15 N CB -0.390 38.086 38.487 -0.017 0.000 1.142 15 N HN 0.452 8.872 8.380 0.065 0.000 0.573 16 F N -2.478 117.447 119.950 -0.042 0.000 2.171 16 F HA -0.311 4.158 4.527 -0.096 0.000 0.300 16 F C 1.487 177.281 175.800 -0.011 0.000 1.090 16 F CA 3.801 61.770 58.000 -0.052 0.000 1.293 16 F CB -0.032 38.931 39.000 -0.062 0.000 1.013 16 F HN -0.261 8.154 8.300 0.279 0.053 0.486 17 D N -0.980 119.465 120.400 0.074 0.000 2.137 17 D HA -0.468 4.179 4.640 0.012 0.000 0.193 17 D C 1.702 177.953 176.300 -0.083 0.000 0.993 17 D CA 4.380 58.381 54.000 0.002 0.000 0.846 17 D CB -0.714 40.090 40.800 0.006 0.000 0.990 17 D HN -0.302 8.135 8.370 0.121 0.007 0.448 18 D N -1.257 119.100 120.400 -0.073 0.000 2.204 18 D HA -0.344 4.210 4.640 -0.143 0.000 0.189 18 D C 1.813 178.045 176.300 -0.113 0.000 1.006 18 D CA 3.133 57.074 54.000 -0.098 0.000 0.855 18 D CB -0.302 40.473 40.800 -0.041 0.000 0.946 18 D HN 0.050 8.398 8.370 -0.038 0.000 0.448 19 Y N -0.211 119.953 120.300 -0.226 0.000 2.165 19 Y HA -0.407 4.020 4.550 -0.204 0.000 0.286 19 Y C 2.120 177.856 175.900 -0.274 0.000 1.155 19 Y CA 3.633 61.579 58.100 -0.258 0.000 1.164 19 Y CB 0.107 38.351 38.460 -0.361 0.000 0.978 19 Y HN -0.700 7.604 8.280 0.040 0.000 0.513 20 M N -2.039 117.538 119.600 -0.038 0.000 2.288 20 M HA -0.215 4.237 4.480 -0.046 0.000 0.266 20 M C 0.952 177.052 176.300 -0.332 0.000 1.072 20 M CA 0.865 56.110 55.300 -0.092 0.000 1.132 20 M CB 0.189 32.786 32.600 -0.004 0.000 1.386 20 M HN -0.082 8.079 8.290 -0.035 0.108 0.432 21 K N -0.557 119.486 120.400 -0.595 0.000 3.358 21 K HA -0.250 2.355 4.320 -2.857 0.000 0.297 21 K C -0.553 175.496 176.600 -0.918 0.000 1.064 21 K CA 0.978 56.436 56.287 -1.382 0.000 1.144 21 K CB -0.928 31.075 32.500 -0.828 0.000 1.289 21 K HN 0.055 7.894 8.250 -0.377 0.185 0.372 22 S N -2.562 112.892 115.700 -0.411 0.000 6.009 22 S HA -0.059 4.502 4.470 0.152 0.000 0.104 22 S C 0.222 174.799 174.600 -0.039 0.000 1.171 22 S CA 0.902 59.067 58.200 -0.060 0.000 1.364 22 S CB 0.371 63.487 63.200 -0.139 0.000 1.747 22 S HN 0.178 8.164 8.310 -0.363 0.106 0.498 23 L N 3.966 125.044 121.223 -0.241 0.000 2.191 23 L HA -0.145 3.993 4.340 -0.336 0.000 0.212 23 L C 0.372 177.176 176.870 -0.111 0.000 1.103 23 L CA 1.132 55.793 54.840 -0.299 0.000 0.769 23 L CB 0.743 42.537 42.059 -0.441 0.000 0.908 23 L HN -0.180 7.850 8.230 -0.334 0.000 0.438 24 G N -2.971 105.859 108.800 0.050 0.000 2.256 24 G HA2 -0.396 3.776 3.960 0.354 0.000 0.272 24 G HA3 -0.396 3.610 3.960 0.078 0.000 0.272 24 G C -1.029 173.881 174.900 0.017 0.000 1.076 24 G CA 0.743 45.922 45.100 0.133 0.000 0.882 24 G HN 0.086 8.280 8.290 0.052 0.127 0.497 25 V N -0.588 119.335 119.914 0.015 0.000 2.894 25 V HA 0.227 4.345 4.120 -0.003 0.000 0.373 25 V C -1.224 174.907 176.094 0.061 0.000 1.286 25 V CA -0.995 61.315 62.300 0.017 0.000 1.331 25 V CB -0.527 31.302 31.823 0.010 0.000 1.415 25 V HN -0.968 7.235 8.190 0.021 0.000 0.585 26 G N 1.065 109.918 108.800 0.088 0.000 3.957 26 G HA2 -0.124 3.885 3.960 0.083 0.000 0.131 26 G HA3 -0.124 3.886 3.960 0.084 0.000 0.131 26 G C -0.357 174.654 174.900 0.185 0.000 2.236 26 G CA 0.152 45.312 45.100 0.101 0.000 1.096 26 G HN -0.337 7.932 8.290 0.106 0.084 0.322 27 F N -0.444 119.507 119.950 0.000 0.000 3.093 27 F HA -0.476 4.050 4.527 -0.002 0.000 0.283 27 F C -1.339 174.460 175.800 -0.001 0.000 0.848 27 F CA 1.223 59.219 58.000 -0.005 0.000 1.059 27 F CB -1.236 37.753 39.000 -0.019 0.000 1.191 27 F HN 0.069 8.406 8.300 0.062 0.000 0.514 28 A N -5.220 117.686 122.820 0.143 0.000 3.507 28 A HA -0.013 4.355 4.320 0.080 0.000 0.159 28 A C 1.301 178.917 177.584 0.054 0.000 1.313 28 A CA 0.591 52.685 52.037 0.094 0.000 1.300 28 A CB 0.042 19.099 19.000 0.095 0.000 1.020 28 A HN -0.409 7.755 8.150 0.102 0.047 0.470 29 T N 3.280 117.867 114.554 0.055 0.000 2.699 29 T HA -0.337 4.023 4.350 0.017 0.000 0.268 29 T C 1.652 176.374 174.700 0.037 0.000 1.036 29 T CA 4.169 66.290 62.100 0.036 0.000 1.147 29 T CB -0.286 68.609 68.868 0.043 0.000 0.862 29 T HN -0.157 8.125 8.240 0.070 0.000 0.446 30 R N 0.844 121.378 120.500 0.056 0.000 2.285 30 R HA -0.161 4.272 4.340 0.068 -0.052 0.213 30 R C 1.949 178.280 176.300 0.052 0.000 1.068 30 R CA 2.229 58.372 56.100 0.072 0.000 1.004 30 R CB -1.072 29.298 30.300 0.117 0.000 0.873 30 R HN 0.070 8.370 8.270 0.063 0.008 0.467 31 Q N -1.615 118.203 119.800 0.030 0.000 2.291 31 Q HA -0.232 4.284 4.340 0.022 -0.162 0.206 31 Q C 1.882 177.884 176.000 0.003 0.000 0.976 31 Q CA 2.324 58.137 55.803 0.016 0.000 0.875 31 Q CB -0.413 28.331 28.738 0.009 0.000 0.927 31 Q HN 0.033 8.139 8.270 0.029 0.182 0.450 32 V N -0.824 119.086 119.914 -0.006 0.000 3.048 32 V HA 0.126 4.232 4.120 -0.023 0.000 0.241 32 V C 1.084 177.170 176.094 -0.013 0.000 1.129 32 V CA 0.724 63.011 62.300 -0.022 0.000 1.128 32 V CB 1.379 33.169 31.823 -0.055 0.000 0.849 32 V HN -0.118 7.939 8.190 0.001 0.134 0.475 33 G N -1.054 107.748 108.800 0.003 0.000 2.535 33 G HA2 -0.366 3.596 3.960 0.005 0.000 0.218 33 G HA3 -0.366 3.609 3.960 0.027 0.000 0.218 33 G C 0.116 174.988 174.900 -0.047 0.000 1.122 33 G CA 2.330 47.432 45.100 0.003 0.000 0.769 33 G HN 0.588 8.780 8.290 0.010 0.104 0.549 34 N N 1.433 120.116 118.700 -0.029 0.000 2.069 34 N HA -0.281 4.351 4.740 -0.181 0.000 0.191 34 N C 1.055 176.452 175.510 -0.188 0.000 1.031 34 N CA 2.579 55.577 53.050 -0.087 0.000 0.852 34 N CB -0.811 37.707 38.487 0.051 0.000 1.018 34 N HN 0.150 8.397 8.380 0.010 0.139 0.423 35 M N -1.048 118.493 119.600 -0.099 0.000 2.429 35 M HA 0.104 4.514 4.480 -0.115 0.000 0.265 35 M C 0.551 176.808 176.300 -0.071 0.000 1.120 35 M CA 2.103 57.351 55.300 -0.087 0.000 1.173 35 M CB 1.631 34.204 32.600 -0.044 0.000 1.343 35 M HN -0.476 7.781 8.290 -0.056 0.000 0.464 36 T N 4.397 118.929 114.554 -0.036 0.000 4.578 36 T HA -0.073 4.291 4.350 0.023 0.000 0.236 36 T C -1.676 173.030 174.700 0.009 0.000 1.038 36 T CA 2.201 64.308 62.100 0.012 0.000 1.067 36 T CB -2.188 66.714 68.868 0.056 0.000 1.390 36 T HN -0.071 8.150 8.240 -0.032 0.000 1.076 37 K N 2.531 122.926 120.400 -0.008 0.000 3.350 37 K HA 0.525 4.879 4.320 0.057 0.000 0.167 37 K C -1.947 174.703 176.600 0.083 0.000 1.058 37 K CA -2.081 54.228 56.287 0.037 0.000 0.783 37 K CB 0.978 33.485 32.500 0.011 0.000 0.872 37 K HN 0.498 8.660 8.250 -0.031 0.069 0.561 38 P HA -0.003 4.430 4.420 0.021 0.000 0.216 38 P C 0.046 177.440 177.300 0.158 0.000 1.153 38 P CA 2.025 65.166 63.100 0.069 0.000 0.844 38 P CB 0.639 32.369 31.700 0.050 0.000 0.787 39 T N 1.740 116.400 114.554 0.177 0.000 2.945 39 T HA 0.640 5.310 4.350 0.278 -0.154 0.286 39 T C -1.485 173.352 174.700 0.228 0.000 1.025 39 T CA 0.554 62.784 62.100 0.216 0.000 1.039 39 T CB 2.720 71.661 68.868 0.122 0.000 1.068 39 T HN -0.650 7.668 8.240 0.130 0.000 0.497 40 T N 5.017 119.679 114.554 0.179 0.000 3.143 40 T HA 0.386 4.897 4.350 0.001 -0.161 0.312 40 T C -1.187 173.561 174.700 0.081 0.000 0.986 40 T CA 0.004 62.093 62.100 -0.019 0.000 1.024 40 T CB 2.212 70.795 68.868 -0.475 0.000 1.030 40 T HN 0.790 9.090 8.240 0.256 0.093 0.448 41 I N 7.234 127.850 120.570 0.076 0.000 2.474 41 I HA -0.032 4.224 4.170 0.144 0.000 0.287 41 I C -1.662 174.529 176.117 0.123 0.000 1.048 41 I CA 0.790 62.154 61.300 0.107 0.000 1.383 41 I CB 1.263 39.301 38.000 0.063 0.000 1.412 41 I HN 1.036 9.173 8.210 0.044 0.099 0.531 42 I N 7.103 127.794 120.570 0.202 0.000 2.563 42 I HA 0.437 4.831 4.170 0.134 -0.143 0.276 42 I C -1.625 174.587 176.117 0.159 0.000 1.074 42 I CA -2.414 59.005 61.300 0.200 0.000 1.124 42 I CB -0.262 37.928 38.000 0.317 0.000 1.225 42 I HN 1.121 9.470 8.210 0.231 0.000 0.482 43 E N 8.241 128.486 120.200 0.074 0.000 2.044 43 E HA 0.194 4.573 4.350 0.048 0.000 0.282 43 E C -1.116 175.479 176.600 -0.010 0.000 1.031 43 E CA -1.094 55.325 56.400 0.033 0.000 0.824 43 E CB 0.779 30.483 29.700 0.007 0.000 1.076 43 E HN 0.413 8.807 8.360 0.056 0.000 0.395 44 V N 7.074 126.998 119.914 0.017 0.000 2.740 44 V HA -0.266 3.805 4.120 -0.083 0.000 0.303 44 V C -0.041 176.024 176.094 -0.048 0.000 1.054 44 V CA 1.619 63.906 62.300 -0.021 0.000 1.106 44 V CB 0.257 32.106 31.823 0.042 0.000 0.957 44 V HN 0.297 8.521 8.190 0.057 0.000 0.486 45 N N 6.446 125.094 118.700 -0.087 0.000 2.469 45 N HA 0.305 5.013 4.740 -0.053 0.000 0.286 45 N C 1.419 176.889 175.510 -0.067 0.000 1.275 45 N CA -1.609 51.395 53.050 -0.076 0.000 0.790 45 N CB 2.350 40.777 38.487 -0.100 0.000 1.446 45 N HN 0.225 8.412 8.380 -0.124 0.119 0.501 46 G N 1.021 109.791 108.800 -0.051 0.000 2.808 46 G HA2 -0.305 3.638 3.960 -0.029 0.000 0.225 46 G HA3 -0.305 3.634 3.960 -0.036 0.000 0.225 46 G C -0.503 174.375 174.900 -0.037 0.000 1.210 46 G CA 2.536 47.613 45.100 -0.038 0.000 0.777 46 G HN 0.577 8.838 8.290 -0.048 0.000 0.640 47 D N -2.394 117.976 120.400 -0.049 0.000 2.501 47 D HA 0.226 4.849 4.640 -0.029 0.000 0.224 47 D C -0.852 175.402 176.300 -0.076 0.000 1.202 47 D CA -0.402 53.572 54.000 -0.044 0.000 0.829 47 D CB 0.313 41.093 40.800 -0.033 0.000 1.023 47 D HN 0.071 8.406 8.370 -0.058 0.000 0.499 48 T N -2.220 112.261 114.554 -0.122 0.000 2.754 48 T HA 0.467 4.744 4.350 -0.245 -0.074 0.296 48 T C -2.002 172.504 174.700 -0.322 0.000 1.205 48 T CA -1.212 60.755 62.100 -0.222 0.000 1.009 48 T CB 3.594 72.345 68.868 -0.194 0.000 1.368 48 T HN -0.092 7.885 8.240 -0.104 0.201 0.509 49 V N -0.610 118.956 119.914 -0.579 0.000 3.147 49 V HA 0.574 4.700 4.120 -0.334 -0.207 0.299 49 V C -3.212 172.473 176.094 -0.682 0.000 1.302 49 V CA -1.431 60.495 62.300 -0.624 0.000 1.015 49 V CB 4.252 35.645 31.823 -0.716 0.000 1.086 49 V HN 0.846 8.614 8.190 -0.703 0.000 0.437 50 I N 6.762 127.162 120.570 -0.283 0.000 2.436 50 I HA 0.620 4.944 4.170 -0.005 -0.156 0.289 50 I C -2.755 173.409 176.117 0.077 0.000 1.010 50 I CA -2.601 58.660 61.300 -0.066 0.000 1.098 50 I CB 3.346 41.312 38.000 -0.055 0.000 1.266 50 I HN 0.759 8.742 8.210 -0.190 0.112 0.434 51 I N 9.262 129.965 120.570 0.222 0.000 2.396 51 I HA 0.512 4.909 4.170 0.121 -0.154 0.292 51 I C -2.427 173.731 176.117 0.069 0.000 0.999 51 I CA -1.578 59.812 61.300 0.149 0.000 1.310 51 I CB 2.611 40.688 38.000 0.129 0.000 1.404 51 I HN 0.572 8.947 8.210 0.276 0.000 0.496 52 K N 9.214 129.638 120.400 0.040 0.000 2.575 52 K HA 0.495 4.953 4.320 0.027 -0.121 0.236 52 K C -1.031 175.578 176.600 0.015 0.000 0.976 52 K CA -1.249 55.055 56.287 0.027 0.000 0.985 52 K CB 2.076 34.593 32.500 0.029 0.000 1.198 52 K HN 0.948 9.118 8.250 0.039 0.103 0.464 53 T N 8.545 123.105 114.554 0.009 0.000 3.462 53 T HA -0.065 4.287 4.350 0.002 0.000 0.257 53 T C -0.752 173.964 174.700 0.026 0.000 1.015 53 T CA 0.760 62.867 62.100 0.012 0.000 1.135 53 T CB -0.768 68.108 68.868 0.014 0.000 1.061 53 T HN 0.799 9.048 8.240 0.015 0.000 0.772 54 Q N 7.449 127.269 119.800 0.033 0.000 2.323 54 Q HA 0.177 4.758 4.340 0.021 -0.229 0.257 54 Q C -0.728 175.298 176.000 0.044 0.000 1.022 54 Q CA -0.111 55.712 55.803 0.033 0.000 0.919 54 Q CB 0.279 29.037 28.738 0.034 0.000 1.220 54 Q HN -0.311 7.948 8.270 0.036 0.032 0.427 55 S N 3.167 118.886 115.700 0.031 0.000 2.851 55 S HA 0.375 4.872 4.470 0.045 0.000 0.313 55 S C -0.613 173.991 174.600 0.006 0.000 1.163 55 S CA -2.246 55.976 58.200 0.037 0.000 0.850 55 S CB 1.752 64.984 63.200 0.054 0.000 1.245 55 S HN 0.007 8.485 8.310 0.018 -0.157 0.558 56 T N -0.422 114.141 114.554 0.015 0.000 2.824 56 T HA -0.032 4.249 4.350 -0.114 0.000 0.238 56 T C -0.443 174.158 174.700 -0.165 0.000 1.067 56 T CA 1.496 63.555 62.100 -0.068 0.000 1.286 56 T CB -0.176 68.704 68.868 0.021 0.000 0.980 56 T HN 0.031 8.308 8.240 0.061 0.000 0.414 57 F N 3.109 123.063 119.950 0.008 0.000 2.444 57 F HA -0.077 4.456 4.527 0.008 0.000 0.360 57 F C -1.107 174.699 175.800 0.009 0.000 1.106 57 F CA 0.589 58.594 58.000 0.008 0.000 1.170 57 F CB 0.176 39.180 39.000 0.006 0.000 1.113 57 F HN -0.129 8.350 8.300 0.298 0.000 0.521 58 K N 3.237 123.710 120.400 0.122 0.000 5.986 58 K HA -0.351 4.010 4.320 0.068 0.000 0.697 58 K C -2.531 174.097 176.600 0.046 0.000 2.469 58 K CA 0.586 56.923 56.287 0.083 0.000 1.880 58 K CB 0.093 32.653 32.500 0.099 0.000 2.721 58 K HN 0.267 8.549 8.250 0.053 0.000 0.159 59 N N 1.749 120.467 118.700 0.030 0.000 2.357 59 N HA 0.469 5.366 4.740 0.027 -0.140 0.284 59 N C -1.418 174.108 175.510 0.027 0.000 1.236 59 N CA -0.951 52.113 53.050 0.023 0.000 0.774 59 N CB 3.646 42.139 38.487 0.009 0.000 1.534 59 N HN -0.006 8.392 8.380 0.031 0.000 0.478 60 T N -1.877 112.693 114.554 0.026 0.000 2.889 60 T HA 0.411 4.778 4.350 0.029 0.000 0.315 60 T C -2.721 171.995 174.700 0.028 0.000 1.291 60 T CA -1.299 60.819 62.100 0.029 0.000 1.028 60 T CB 3.193 72.082 68.868 0.035 0.000 1.235 60 T HN 0.057 8.312 8.240 0.024 0.000 0.491 61 E N 0.593 120.812 120.200 0.032 0.000 2.363 61 E HA 0.597 5.088 4.350 0.037 -0.118 0.281 61 E C -2.640 173.987 176.600 0.045 0.000 0.953 61 E CA -0.918 55.504 56.400 0.036 0.000 0.778 61 E CB 3.716 33.432 29.700 0.028 0.000 1.220 61 E HN 0.048 8.429 8.360 0.035 0.000 0.431 62 I N 1.474 122.081 120.570 0.061 0.000 2.775 62 I HA 0.422 4.615 4.170 0.039 0.000 0.295 62 I C -1.558 174.612 176.117 0.090 0.000 1.287 62 I CA -1.386 59.952 61.300 0.064 0.000 1.029 62 I CB 5.018 43.076 38.000 0.095 0.000 1.282 62 I HN 0.283 8.537 8.210 0.074 0.000 0.426 63 S N 3.532 119.226 115.700 -0.009 0.000 2.537 63 S HA 0.417 4.982 4.470 -0.064 -0.134 0.275 63 S C -0.531 173.936 174.600 -0.221 0.000 1.272 63 S CA -0.968 57.181 58.200 -0.086 0.000 1.050 63 S CB 0.856 63.977 63.200 -0.131 0.000 0.961 63 S HN 0.109 8.392 8.310 -0.044 0.000 0.496 64 F N 0.727 120.404 119.950 -0.455 0.000 2.578 64 F HA 0.423 4.287 4.527 -1.105 0.000 0.311 64 F C -2.071 173.546 175.800 -0.305 0.000 1.094 64 F CA -2.212 55.404 58.000 -0.639 0.000 0.923 64 F CB 2.921 41.614 39.000 -0.512 0.000 1.230 64 F HN 0.805 8.838 8.300 -0.445 0.000 0.450 65 K N 3.895 124.206 120.400 -0.149 0.000 2.334 65 K HA 0.221 4.445 4.320 -0.161 0.000 0.265 65 K C -0.820 175.808 176.600 0.047 0.000 1.039 65 K CA -2.405 53.830 56.287 -0.086 0.000 0.920 65 K CB 0.143 32.610 32.500 -0.055 0.000 1.160 65 K HN 0.388 8.551 8.250 -0.145 0.000 0.451 66 L N 2.325 123.562 121.223 0.024 0.000 2.780 66 L HA -0.271 4.165 4.340 0.161 0.000 0.275 66 L C 0.444 177.362 176.870 0.080 0.000 1.153 66 L CA 1.202 56.096 54.840 0.090 0.000 0.993 66 L CB -1.457 40.644 42.059 0.070 0.000 1.319 66 L HN 0.495 8.675 8.230 -0.083 0.000 0.479 67 G N 4.698 113.563 108.800 0.107 0.000 2.186 67 G HA2 -0.312 3.700 3.960 0.087 0.000 0.130 67 G HA3 -0.312 3.688 3.960 0.067 0.000 0.130 67 G C -1.439 173.518 174.900 0.095 0.000 1.031 67 G CA -0.204 44.949 45.100 0.087 0.000 0.697 67 G HN 0.819 9.092 8.290 0.145 0.103 0.494 68 V N -1.079 118.918 119.914 0.139 0.000 3.147 68 V HA 0.276 4.466 4.120 0.116 0.000 0.306 68 V C -1.927 174.300 176.094 0.222 0.000 1.209 68 V CA -1.784 60.610 62.300 0.157 0.000 1.023 68 V CB 4.795 36.708 31.823 0.151 0.000 1.059 68 V HN -0.598 7.697 8.190 0.175 0.000 0.435 69 E N 1.138 121.448 120.200 0.185 0.000 2.183 69 E HA 0.820 5.477 4.350 0.158 -0.212 0.271 69 E C -1.102 175.632 176.600 0.223 0.000 0.919 69 E CA -1.672 54.819 56.400 0.151 0.000 0.781 69 E CB 2.179 31.905 29.700 0.043 0.000 1.140 69 E HN -0.061 8.389 8.360 0.149 0.000 0.402 70 F N -0.811 119.176 119.950 0.061 0.000 2.569 70 F HA 0.419 4.976 4.527 0.050 0.000 0.312 70 F C -2.100 173.739 175.800 0.065 0.000 1.109 70 F CA -1.832 56.202 58.000 0.057 0.000 0.919 70 F CB 2.755 41.789 39.000 0.056 0.000 1.211 70 F HN 0.742 8.728 8.300 -0.345 0.107 0.446 71 D N 4.221 124.681 120.400 0.100 0.000 2.347 71 D HA 0.060 4.848 4.640 -0.027 -0.164 0.235 71 D C -0.931 175.438 176.300 0.116 0.000 1.149 71 D CA -0.001 54.027 54.000 0.047 0.000 0.850 71 D CB 0.715 41.550 40.800 0.058 0.000 1.061 71 D HN 0.198 8.675 8.370 0.178 0.000 0.487 72 E N 6.127 126.382 120.200 0.092 0.000 2.407 72 E HA 0.230 4.661 4.350 0.135 0.000 0.279 72 E C -2.398 174.260 176.600 0.096 0.000 1.012 72 E CA -1.050 55.440 56.400 0.150 0.000 0.800 72 E CB 3.641 33.538 29.700 0.328 0.000 1.276 72 E HN 0.572 8.945 8.360 0.021 0.000 0.452 73 T N 4.836 119.443 114.554 0.088 0.000 2.977 73 T HA 0.394 4.926 4.350 0.044 -0.155 0.346 73 T C -0.657 174.078 174.700 0.059 0.000 1.140 73 T CA -1.050 61.084 62.100 0.056 0.000 1.040 73 T CB 0.121 69.010 68.868 0.035 0.000 1.046 73 T HN 0.166 8.466 8.240 0.099 0.000 0.494 74 T N 7.745 122.336 114.554 0.062 0.000 2.897 74 T HA 0.093 4.475 4.350 0.054 0.000 0.294 74 T C 0.976 175.696 174.700 0.034 0.000 1.004 74 T CA -1.182 60.950 62.100 0.054 0.000 1.106 74 T CB 1.869 70.775 68.868 0.064 0.000 0.949 74 T HN -0.206 8.071 8.240 0.061 0.000 0.520 75 A N 7.044 129.884 122.820 0.033 0.000 1.927 75 A HA -0.236 4.094 4.320 0.018 0.000 0.220 75 A C -0.015 177.582 177.584 0.021 0.000 1.185 75 A CA 2.748 54.800 52.037 0.025 0.000 0.639 75 A CB -0.092 18.927 19.000 0.033 0.000 0.820 75 A HN 0.548 8.721 8.150 0.038 0.000 0.451 76 D N -5.059 115.362 120.400 0.035 0.000 2.894 76 D HA 0.079 4.737 4.640 0.031 0.000 0.248 76 D C -0.372 175.950 176.300 0.037 0.000 1.291 76 D CA -0.922 53.103 54.000 0.042 0.000 0.840 76 D CB -0.825 40.017 40.800 0.070 0.000 1.044 76 D HN -0.561 7.823 8.370 0.043 0.011 0.484 77 D N -0.888 119.512 120.400 0.001 0.000 2.097 77 D HA 0.143 4.739 4.640 -0.073 0.000 0.325 77 D C -0.085 176.128 176.300 -0.146 0.000 1.087 77 D CA 1.169 55.138 54.000 -0.051 0.000 0.917 77 D CB 3.407 44.222 40.800 0.025 0.000 1.784 77 D HN -0.177 8.026 8.370 -0.003 0.165 0.532 78 R N -3.683 116.767 120.500 -0.083 0.000 4.183 78 R HA -0.359 3.951 4.340 -0.051 0.000 0.302 78 R C -1.254 175.014 176.300 -0.054 0.000 0.241 78 R CA 0.343 56.391 56.100 -0.088 0.000 1.015 78 R CB -1.323 28.884 30.300 -0.154 0.000 1.175 78 R HN 0.349 8.599 8.270 -0.032 0.000 0.468 79 K N 2.776 123.153 120.400 -0.039 0.000 2.383 79 K HA -0.069 4.463 4.320 0.025 -0.196 0.286 79 K C -0.006 176.612 176.600 0.029 0.000 1.051 79 K CA 0.577 56.868 56.287 0.006 0.000 0.974 79 K CB 0.100 32.609 32.500 0.016 0.000 0.968 79 K HN 0.036 8.255 8.250 -0.051 0.000 0.475 80 V N -0.106 119.851 119.914 0.071 0.000 3.012 80 V HA 0.435 4.698 4.120 0.240 0.000 0.307 80 V C -2.512 173.612 176.094 0.051 0.000 1.166 80 V CA -2.531 59.864 62.300 0.159 0.000 0.974 80 V CB 4.029 36.014 31.823 0.270 0.000 1.040 80 V HN 0.828 8.945 8.190 0.053 0.105 0.428 81 K N 4.289 124.711 120.400 0.036 0.000 2.250 81 K HA 0.301 4.711 4.320 -0.155 -0.183 0.280 81 K C -0.641 175.852 176.600 -0.178 0.000 1.098 81 K CA -1.134 55.099 56.287 -0.090 0.000 0.916 81 K CB 0.552 33.029 32.500 -0.038 0.000 1.209 81 K HN 0.665 8.878 8.250 0.114 0.105 0.461 82 S N 8.358 123.786 115.700 -0.454 0.000 2.448 82 S HA 0.185 4.760 4.470 -0.061 -0.142 0.279 82 S C -1.223 173.149 174.600 -0.380 0.000 1.195 82 S CA 1.059 58.991 58.200 -0.447 0.000 1.051 82 S CB 0.603 63.195 63.200 -1.013 0.000 0.948 82 S HN 0.910 8.790 8.310 -0.715 0.000 0.493 83 I N 8.300 128.840 120.570 -0.049 0.000 2.336 83 I HA 0.506 4.912 4.170 0.087 -0.183 0.292 83 I C -2.412 173.808 176.117 0.172 0.000 0.991 83 I CA -2.436 58.900 61.300 0.060 0.000 1.227 83 I CB 2.439 40.456 38.000 0.028 0.000 1.366 83 I HN 0.833 8.939 8.210 0.001 0.105 0.466 84 V N 5.272 125.323 119.914 0.228 0.000 2.604 84 V HA 1.121 5.578 4.120 0.217 -0.207 0.305 84 V C -1.456 174.748 176.094 0.183 0.000 1.043 84 V CA -2.967 59.477 62.300 0.239 0.000 0.888 84 V CB 2.938 34.967 31.823 0.343 0.000 0.995 84 V HN 0.582 8.922 8.190 0.250 0.000 0.429 85 T N 4.140 118.783 114.554 0.148 0.000 2.665 85 T HA 0.322 4.749 4.350 0.128 0.000 0.303 85 T C -2.706 172.067 174.700 0.122 0.000 1.334 85 T CA -1.430 60.744 62.100 0.122 0.000 1.011 85 T CB 3.126 72.050 68.868 0.093 0.000 1.573 85 T HN 0.714 9.041 8.240 0.146 0.000 0.492 86 L N 2.082 123.373 121.223 0.114 0.000 2.415 86 L HA 0.470 5.100 4.340 0.148 -0.201 0.268 86 L C -1.786 175.144 176.870 0.099 0.000 0.984 86 L CA -1.054 53.865 54.840 0.132 0.000 0.853 86 L CB 2.243 44.401 42.059 0.164 0.000 1.215 86 L HN 0.158 8.446 8.230 0.098 0.000 0.419 87 D N 3.360 123.814 120.400 0.089 0.000 2.280 87 D HA 0.239 4.914 4.640 0.058 0.000 0.236 87 D C 0.408 176.747 176.300 0.065 0.000 1.082 87 D CA -0.430 53.610 54.000 0.066 0.000 0.834 87 D CB 1.211 42.042 40.800 0.052 0.000 1.100 87 D HN 0.485 8.915 8.370 0.099 0.000 0.486 88 G N 4.819 113.651 108.800 0.053 0.000 4.862 88 G HA2 -0.520 3.462 3.960 0.037 0.000 0.344 88 G HA3 -0.520 3.465 3.960 0.042 0.000 0.344 88 G C 0.112 175.043 174.900 0.052 0.000 1.365 88 G CA 1.148 46.276 45.100 0.045 0.000 1.066 88 G HN 0.537 8.856 8.290 0.048 0.000 0.808 89 G N 0.850 109.689 108.800 0.065 0.000 4.596 89 G HA2 0.068 4.068 3.960 0.067 0.000 0.276 89 G HA3 0.068 4.055 3.960 0.046 0.000 0.276 89 G C -2.559 172.421 174.900 0.134 0.000 1.013 89 G CA -0.063 45.081 45.100 0.073 0.000 0.778 89 G HN 0.068 8.364 8.290 0.069 0.035 0.389 90 K N 1.833 122.319 120.400 0.143 0.000 2.339 90 K HA 0.576 5.134 4.320 0.194 -0.122 0.264 90 K C -2.208 174.497 176.600 0.175 0.000 0.986 90 K CA -1.553 54.829 56.287 0.158 0.000 0.866 90 K CB 2.888 35.446 32.500 0.097 0.000 1.103 90 K HN 0.060 8.256 8.250 0.114 0.122 0.441 91 L N 9.114 130.464 121.223 0.212 0.000 2.385 91 L HA 0.252 4.835 4.340 0.150 -0.153 0.285 91 L C -1.751 175.161 176.870 0.070 0.000 1.125 91 L CA -0.992 53.917 54.840 0.115 0.000 0.890 91 L CB 0.257 42.252 42.059 -0.107 0.000 1.251 91 L HN 0.934 9.319 8.230 0.259 0.000 0.445 92 V N 3.783 123.749 119.914 0.087 0.000 2.372 92 V HA 0.202 4.354 4.120 0.054 0.000 0.261 92 V C -1.897 174.265 176.094 0.115 0.000 1.055 92 V CA -1.506 60.838 62.300 0.073 0.000 0.930 92 V CB -0.369 31.486 31.823 0.054 0.000 1.031 92 V HN 0.628 8.785 8.190 0.102 0.095 0.479 93 H N 10.136 129.189 119.070 -0.028 0.000 2.741 93 H HA 0.420 5.128 4.556 -0.019 -0.164 0.282 93 H C -1.187 174.108 175.328 -0.055 0.000 1.122 93 H CA -2.350 53.669 56.048 -0.049 0.000 1.293 93 H CB 0.751 30.442 29.762 -0.119 0.000 1.415 93 H HN -0.333 8.013 8.280 0.109 0.000 0.472 94 V N 7.950 127.839 119.914 -0.042 0.000 2.567 94 V HA 0.135 4.226 4.120 -0.244 -0.118 0.289 94 V C -1.997 173.958 176.094 -0.233 0.000 1.049 94 V CA 0.229 62.424 62.300 -0.175 0.000 0.969 94 V CB 1.701 33.463 31.823 -0.103 0.000 0.995 94 V HN 0.941 9.186 8.190 0.092 0.000 0.471 95 Q N 7.311 126.913 119.800 -0.330 0.000 2.490 95 Q HA 0.395 4.772 4.340 -0.139 -0.121 0.255 95 Q C -2.329 173.491 176.000 -0.300 0.000 0.997 95 Q CA -1.269 54.380 55.803 -0.256 0.000 0.709 95 Q CB 2.244 30.795 28.738 -0.311 0.000 1.255 95 Q HN 1.037 9.005 8.270 -0.344 0.096 0.486 96 K N 7.954 128.234 120.400 -0.201 0.000 2.316 96 K HA 0.361 4.376 4.320 -0.509 0.000 0.267 96 K C -0.979 175.588 176.600 -0.056 0.000 1.025 96 K CA -1.164 54.962 56.287 -0.269 0.000 0.896 96 K CB 1.680 34.075 32.500 -0.176 0.000 1.124 96 K HN 0.682 8.761 8.250 -0.122 0.098 0.451 97 W N 8.030 129.309 121.300 -0.035 0.000 3.203 97 W HA 0.187 4.830 4.660 -0.030 0.000 0.255 97 W C -0.128 176.380 176.519 -0.018 0.000 0.959 97 W CA 1.598 58.928 57.345 -0.024 0.000 2.066 97 W CB 0.857 30.309 29.460 -0.013 0.000 1.143 97 W HN 0.015 7.739 8.180 -0.760 0.000 0.595 98 N N -2.881 115.928 118.700 0.182 0.000 2.640 98 N HA -0.062 4.705 4.740 0.046 0.000 0.379 98 N C 1.338 176.897 175.510 0.081 0.000 0.609 98 N CA 0.803 53.933 53.050 0.134 0.000 1.812 98 N CB 0.244 38.836 38.487 0.176 0.000 1.026 98 N HN -0.427 7.894 8.380 -0.099 0.000 1.891 99 G N -0.187 108.739 108.800 0.209 0.000 2.422 99 G HA2 -0.136 3.866 3.960 0.071 0.000 0.218 99 G HA3 -0.136 3.932 3.960 0.181 0.000 0.218 99 G C -0.513 174.423 174.900 0.061 0.000 1.140 99 G CA 1.129 46.310 45.100 0.134 0.000 0.775 99 G HN 0.122 8.631 8.290 0.364 0.000 0.545 100 Q N -3.092 116.726 119.800 0.029 0.000 2.943 100 Q HA 0.206 4.408 4.340 -0.230 0.000 0.328 100 Q C -2.099 173.370 176.000 -0.884 0.000 0.934 100 Q CA -1.040 54.621 55.803 -0.237 0.000 0.782 100 Q CB 2.434 31.144 28.738 -0.047 0.000 1.470 100 Q HN -0.556 7.734 8.270 0.088 0.033 0.503 101 E N -2.975 116.693 120.200 -0.887 0.000 2.440 101 E HA 0.656 3.895 4.350 -1.989 -0.083 0.263 101 E C -1.057 175.005 176.600 -0.896 0.000 0.938 101 E CA -1.816 53.865 56.400 -1.198 0.000 0.831 101 E CB 3.579 32.901 29.700 -0.631 0.000 1.456 101 E HN 0.067 8.081 8.360 -0.577 0.000 0.427 102 T N -1.645 112.508 114.554 -0.669 0.000 2.778 102 T HA 0.519 4.872 4.350 -0.109 -0.069 0.293 102 T C -2.079 172.504 174.700 -0.194 0.000 1.144 102 T CA -2.127 59.866 62.100 -0.179 0.000 1.010 102 T CB 2.297 71.283 68.868 0.196 0.000 1.325 102 T HN 0.679 8.370 8.240 -0.731 0.111 0.515 103 S N 1.182 116.827 115.700 -0.091 0.000 2.547 103 S HA 0.595 5.086 4.470 -0.224 -0.156 0.281 103 S C -1.813 172.729 174.600 -0.097 0.000 1.118 103 S CA -0.877 57.244 58.200 -0.132 0.000 0.947 103 S CB 2.572 65.722 63.200 -0.082 0.000 1.053 103 S HN 0.650 8.977 8.310 0.029 0.000 0.482 104 L N 4.578 125.713 121.223 -0.147 0.000 2.556 104 L HA 0.410 4.855 4.340 -0.040 -0.129 0.243 104 L C -1.500 175.362 176.870 -0.013 0.000 1.331 104 L CA -0.428 54.372 54.840 -0.067 0.000 0.927 104 L CB 1.132 43.161 42.059 -0.050 0.000 1.219 104 L HN 1.039 9.034 8.230 -0.214 0.107 0.490 105 V N 4.359 124.268 119.914 -0.009 0.000 2.432 105 V HA 0.361 4.663 4.120 0.020 -0.170 0.271 105 V C -1.938 174.163 176.094 0.012 0.000 1.046 105 V CA -1.801 60.505 62.300 0.010 0.000 0.945 105 V CB 1.481 33.313 31.823 0.015 0.000 0.992 105 V HN 0.653 8.835 8.190 -0.013 0.000 0.471 106 R N 8.733 129.237 120.500 0.006 0.000 2.514 106 R HA 0.748 5.266 4.340 -0.003 -0.179 0.301 106 R C -1.660 174.711 176.300 0.118 0.000 0.962 106 R CA -1.699 54.398 56.100 -0.004 0.000 0.882 106 R CB 3.072 33.277 30.300 -0.159 0.000 1.143 106 R HN 1.087 9.249 8.270 0.007 0.112 0.452 107 E N 2.996 123.286 120.200 0.150 0.000 2.363 107 E HA 0.369 4.916 4.350 0.329 0.000 0.281 107 E C -2.842 173.845 176.600 0.145 0.000 0.953 107 E CA -0.621 55.900 56.400 0.202 0.000 0.778 107 E CB 4.546 34.319 29.700 0.123 0.000 1.220 107 E HN 0.744 9.153 8.360 0.082 0.000 0.431 108 M N 6.279 125.958 119.600 0.132 0.000 2.167 108 M HA 0.497 5.252 4.480 0.103 -0.214 0.333 108 M C -1.524 174.827 176.300 0.085 0.000 1.030 108 M CA -0.679 54.687 55.300 0.110 0.000 0.963 108 M CB 1.580 34.292 32.600 0.188 0.000 1.589 108 M HN 0.592 8.950 8.290 0.114 0.000 0.431 109 V N 1.277 121.240 119.914 0.082 0.000 3.113 109 V HA 0.569 4.724 4.120 0.058 0.000 0.316 109 V C -1.273 174.868 176.094 0.077 0.000 1.125 109 V CA -2.259 60.081 62.300 0.066 0.000 1.026 109 V CB 1.621 33.474 31.823 0.051 0.000 1.080 109 V HN -0.041 8.203 8.190 0.090 0.000 0.444 110 D N 1.602 122.039 120.400 0.062 0.000 3.771 110 D HA -0.311 4.359 4.640 0.050 0.000 0.145 110 D C -0.581 175.771 176.300 0.088 0.000 0.892 110 D CA 2.251 56.289 54.000 0.063 0.000 1.080 110 D CB -0.484 40.351 40.800 0.058 0.000 0.498 110 D HN 0.403 8.803 8.370 0.050 0.000 0.499 111 G N -2.527 106.337 108.800 0.106 0.000 3.695 111 G HA2 0.086 4.132 3.960 0.144 0.000 0.277 111 G HA3 0.086 4.108 3.960 0.103 0.000 0.277 111 G C -1.719 173.318 174.900 0.228 0.000 1.001 111 G CA -0.134 45.050 45.100 0.140 0.000 0.837 111 G HN 0.008 8.353 8.290 0.093 0.000 0.492 112 K N 0.733 121.263 120.400 0.216 0.000 2.376 112 K HA 0.616 5.284 4.320 0.349 -0.140 0.257 112 K C -1.498 175.211 176.600 0.181 0.000 0.939 112 K CA -1.798 54.631 56.287 0.236 0.000 0.809 112 K CB 3.214 35.796 32.500 0.135 0.000 1.121 112 K HN -0.570 7.777 8.250 0.162 0.000 0.425 113 L N 7.183 128.464 121.223 0.097 0.000 2.515 113 L HA 0.092 4.563 4.340 -0.065 -0.170 0.281 113 L C -1.063 175.789 176.870 -0.031 0.000 1.131 113 L CA -0.297 54.444 54.840 -0.164 0.000 0.905 113 L CB 0.529 42.058 42.059 -0.883 0.000 1.246 113 L HN 0.846 9.105 8.230 0.221 0.104 0.463 114 I N 2.527 123.108 120.570 0.020 0.000 2.371 114 I HA 0.274 4.466 4.170 0.037 0.000 0.290 114 I C -2.348 173.784 176.117 0.026 0.000 1.028 114 I CA -1.520 59.800 61.300 0.033 0.000 1.345 114 I CB 0.654 38.678 38.000 0.040 0.000 1.407 114 I HN 1.019 9.250 8.210 0.034 0.000 0.501 115 L N 8.859 130.105 121.223 0.037 0.000 2.316 115 L HA 0.769 5.313 4.340 0.013 -0.196 0.280 115 L C -1.380 175.509 176.870 0.032 0.000 1.006 115 L CA -2.003 52.856 54.840 0.031 0.000 0.836 115 L CB 2.522 44.610 42.059 0.050 0.000 1.221 115 L HN 0.946 9.107 8.230 0.054 0.102 0.418 116 T N 9.879 124.443 114.554 0.016 0.000 2.729 116 T HA 0.176 4.646 4.350 0.001 -0.120 0.296 116 T C -1.683 173.006 174.700 -0.018 0.000 0.928 116 T CA 0.411 62.512 62.100 0.002 0.000 1.045 116 T CB -0.006 68.868 68.868 0.009 0.000 0.902 116 T HN 0.949 9.198 8.240 0.015 0.000 0.500 117 L N 10.233 131.415 121.223 -0.069 0.000 2.264 117 L HA 0.706 5.196 4.340 -0.069 -0.191 0.287 117 L C -2.275 174.563 176.870 -0.052 0.000 1.039 117 L CA -1.557 53.198 54.840 -0.141 0.000 0.829 117 L CB 1.592 43.442 42.059 -0.349 0.000 1.211 117 L HN 0.966 9.145 8.230 -0.084 0.000 0.427 118 T N 10.411 125.045 114.554 0.133 0.000 2.881 118 T HA 0.553 5.118 4.350 0.359 0.000 0.290 118 T C -1.845 173.020 174.700 0.275 0.000 1.000 118 T CA -0.467 61.774 62.100 0.235 0.000 0.978 118 T CB 2.282 71.200 68.868 0.084 0.000 0.997 118 T HN 1.013 9.194 8.240 0.084 0.109 0.443 119 H N 6.871 125.997 119.070 0.094 0.000 2.855 119 H HA 0.450 4.966 4.556 -0.067 0.000 0.363 119 H C -0.416 174.837 175.328 -0.125 0.000 1.185 119 H CA -1.757 54.232 56.048 -0.098 0.000 1.174 119 H CB 4.232 33.750 29.762 -0.406 0.000 1.857 119 H HN 0.299 8.743 8.280 0.273 0.000 0.565 120 G N 1.386 109.659 108.800 -0.879 0.000 2.635 120 G HA2 -0.311 3.429 3.960 -0.367 0.000 0.289 120 G HA3 -0.311 3.221 3.960 -0.714 0.000 0.289 120 G C -0.826 173.783 174.900 -0.484 0.000 0.705 120 G CA 1.364 46.064 45.100 -0.667 0.000 2.034 120 G HN 0.337 7.863 8.290 -1.272 0.000 0.519 121 T N 2.495 116.935 114.554 -0.191 0.000 0.541 121 T HA -0.352 3.967 4.350 -0.051 0.000 0.774 121 T C -1.289 173.404 174.700 -0.011 0.000 0.992 121 T CA 1.337 63.403 62.100 -0.056 0.000 4.077 121 T CB 0.468 69.318 68.868 -0.030 0.000 2.303 121 T HN 0.102 8.203 8.240 -0.174 0.034 0.398 122 A N 2.244 125.055 122.820 -0.016 0.000 2.435 122 A HA -0.311 4.037 4.320 0.046 0.000 0.686 122 A C -2.605 175.102 177.584 0.205 0.000 0.138 122 A CA 0.975 53.025 52.037 0.021 0.000 0.024 122 A CB 0.134 19.049 19.000 -0.140 0.000 3.974 122 A HN 0.295 8.440 8.150 -0.007 0.000 0.548 123 V N -0.703 119.377 119.914 0.275 0.000 3.007 123 V HA 0.916 5.375 4.120 0.313 -0.151 0.311 123 V C -1.049 175.054 176.094 0.016 0.000 1.120 123 V CA -1.266 61.155 62.300 0.202 0.000 0.980 123 V CB 4.580 36.451 31.823 0.081 0.000 1.033 123 V HN 0.325 8.635 8.190 0.201 0.000 0.429 124 C N 1.692 120.866 119.300 -0.210 0.000 2.686 124 C HA 0.378 4.758 4.460 -0.133 0.000 0.318 124 C C -1.107 173.825 174.990 -0.096 0.000 1.160 124 C CA -2.404 56.463 59.018 -0.252 0.000 1.396 124 C CB 3.366 30.695 27.740 -0.684 0.000 1.924 124 C HN 1.192 9.220 8.230 -0.178 0.096 0.471 125 T N 2.190 116.743 114.554 -0.002 0.000 2.780 125 T HA 0.113 4.478 4.350 0.025 0.000 0.294 125 T C -0.779 173.982 174.700 0.102 0.000 0.949 125 T CA -0.193 61.929 62.100 0.037 0.000 1.074 125 T CB 0.331 69.216 68.868 0.029 0.000 0.910 125 T HN 0.516 8.762 8.240 0.011 0.000 0.501 126 R N 7.237 127.802 120.500 0.107 0.000 2.435 126 R HA 0.486 4.867 4.340 0.068 0.000 0.308 126 R C -1.632 174.690 176.300 0.036 0.000 0.975 126 R CA -0.931 55.233 56.100 0.106 0.000 0.867 126 R CB 2.906 33.336 30.300 0.216 0.000 1.171 126 R HN 1.061 9.378 8.270 0.078 0.000 0.470 127 T N 4.939 119.452 114.554 -0.069 0.000 2.823 127 T HA 0.765 5.292 4.350 0.018 -0.166 0.279 127 T C -1.461 173.102 174.700 -0.228 0.000 0.998 127 T CA -2.215 59.849 62.100 -0.060 0.000 0.994 127 T CB 2.207 71.060 68.868 -0.026 0.000 0.960 127 T HN 0.783 8.952 8.240 -0.118 0.000 0.448 128 Y N 3.605 123.915 120.300 0.016 0.000 2.485 128 Y HA 0.444 5.238 4.550 0.131 -0.165 0.345 128 Y C -1.989 174.105 175.900 0.324 0.000 0.998 128 Y CA -1.274 56.892 58.100 0.109 0.000 1.059 128 Y CB 4.761 43.195 38.460 -0.043 0.000 1.234 128 Y HN 1.081 9.316 8.280 0.110 0.112 0.461 129 E N 2.045 122.591 120.200 0.577 0.000 2.246 129 E HA 0.518 5.169 4.350 0.501 0.000 0.266 129 E C -1.661 175.176 176.600 0.395 0.000 0.880 129 E CA -2.268 54.410 56.400 0.464 0.000 0.762 129 E CB 4.233 34.054 29.700 0.202 0.000 1.180 129 E HN 0.997 9.536 8.360 0.490 0.115 0.416 130 K N 9.184 129.615 120.400 0.051 0.000 2.402 130 K HA -0.259 3.688 4.320 -0.786 -0.099 0.285 130 K C 0.057 176.527 176.600 -0.216 0.000 1.054 130 K CA 1.130 57.099 56.287 -0.530 0.000 1.001 130 K CB -0.112 31.805 32.500 -0.972 0.000 0.946 130 K HN 0.420 8.744 8.250 0.124 0.000 0.473 131 Q N 4.481 124.193 119.800 -0.146 0.000 2.297 131 Q HA -0.015 4.296 4.340 -0.049 0.000 0.203 131 Q C -0.571 175.366 176.000 -0.105 0.000 0.931 131 Q CA 0.795 56.556 55.803 -0.070 0.000 0.885 131 Q CB 1.192 29.934 28.738 0.006 0.000 0.991 131 Q HN 0.663 8.721 8.270 -0.172 0.109 0.498 132 A N 0.000 122.722 122.820 -0.164 0.000 2.254 132 A HA 0.000 4.245 4.320 -0.125 0.000 0.244 132 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 132 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 132 A HN 0.000 8.010 8.150 -0.233 0.000 0.486