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 1wfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPNY RWTQTLAELD LAVPFRVSFR LKGKDVVVDI QRRHLRVGLK DATA SEQUENCE GQPPVVDGEL YNEVKVEESS WLIEDGKVVT VHLEKINKME WWNRLVTSDP DATA SEQUENCE EINTKKINPE NSKLSDLDSE TRSMVSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 1 G C 0.000 174.926 174.900 0.044 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 S N 0.269 115.983 115.700 0.024 0.000 3.432 2 S HA -0.164 4.312 4.470 0.010 0.000 0.521 2 S C -0.585 174.031 174.600 0.028 0.000 0.696 2 S CA 0.581 58.791 58.200 0.018 0.000 1.382 2 S CB 0.237 63.443 63.200 0.011 0.000 0.981 2 S HN 0.116 8.435 8.310 0.016 0.000 0.813 3 S N 4.869 120.584 115.700 0.024 0.000 3.313 3 S HA 0.177 4.666 4.470 0.031 0.000 0.247 3 S C 0.079 174.690 174.600 0.018 0.000 1.058 3 S CA 0.351 58.566 58.200 0.026 0.000 0.794 3 S CB 1.553 64.771 63.200 0.030 0.000 0.842 3 S HN 0.380 8.701 8.310 0.018 0.000 0.526 4 G N 1.139 109.947 108.800 0.014 0.000 4.205 4 G HA2 -0.151 3.814 3.960 0.008 0.000 0.200 4 G HA3 -0.151 3.815 3.960 0.010 0.000 0.200 4 G C -1.102 173.803 174.900 0.008 0.000 1.190 4 G CA -0.027 45.079 45.100 0.010 0.000 0.861 4 G HN 0.220 8.518 8.290 0.013 0.000 0.326 5 S N 1.108 116.813 115.700 0.009 0.000 2.509 5 S HA 0.249 4.722 4.470 0.005 0.000 0.297 5 S C -0.245 174.359 174.600 0.006 0.000 1.118 5 S CA -0.106 58.098 58.200 0.007 0.000 1.074 5 S CB 1.029 64.233 63.200 0.007 0.000 1.038 5 S HN -0.158 8.159 8.310 0.011 0.000 0.498 6 S N 2.016 117.719 115.700 0.004 0.000 3.522 6 S HA -0.131 4.340 4.470 0.001 0.000 0.829 6 S C -1.689 172.910 174.600 -0.002 0.000 1.219 6 S CA 0.566 58.767 58.200 0.001 0.000 1.016 6 S CB 0.359 63.561 63.200 0.002 0.000 0.587 6 S HN 0.362 8.674 8.310 0.003 0.000 0.357 7 G N 0.424 109.219 108.800 -0.009 0.000 2.658 7 G HA2 0.513 4.465 3.960 -0.012 0.000 0.292 7 G HA3 0.513 4.463 3.960 -0.016 0.000 0.292 7 G C -2.583 172.294 174.900 -0.037 0.000 1.320 7 G CA -1.154 43.936 45.100 -0.017 0.000 0.933 7 G HN 0.074 8.359 8.290 -0.009 0.000 0.476 8 P HA 0.266 4.596 4.420 -0.150 0.000 0.318 8 P C -1.731 175.482 177.300 -0.146 0.000 1.309 8 P CA -1.300 61.721 63.100 -0.131 0.000 0.736 8 P CB 2.078 33.702 31.700 -0.127 0.000 1.440 9 N N -3.152 115.385 118.700 -0.271 0.000 2.441 9 N HA -0.031 4.679 4.740 -0.050 0.000 0.257 9 N C -0.994 174.493 175.510 -0.038 0.000 1.058 9 N CA 0.703 53.677 53.050 -0.126 0.000 0.853 9 N CB 1.879 40.339 38.487 -0.045 0.000 1.694 9 N HN 0.108 8.174 8.380 -0.523 0.000 0.542 10 Y N -2.808 117.540 120.300 0.079 0.000 2.562 10 Y HA 0.447 5.011 4.550 0.023 0.000 0.343 10 Y C -0.907 175.084 175.900 0.150 0.000 1.025 10 Y CA -3.133 55.010 58.100 0.071 0.000 1.082 10 Y CB 1.738 40.228 38.460 0.051 0.000 1.264 10 Y HN -0.627 7.011 8.280 -1.071 0.000 0.478 11 R N 0.784 121.471 120.500 0.312 0.000 2.410 11 R HA 0.393 4.838 4.340 0.175 0.000 0.288 11 R C -1.572 174.969 176.300 0.402 0.000 1.051 11 R CA -0.396 55.848 56.100 0.240 0.000 1.021 11 R CB 1.410 31.771 30.300 0.101 0.000 1.032 11 R HN 0.291 8.703 8.270 0.237 0.000 0.481 12 W N -0.890 120.482 121.300 0.120 0.000 3.066 12 W HA 0.892 5.743 4.660 0.071 -0.149 0.330 12 W C -2.554 173.991 176.519 0.043 0.000 1.253 12 W CA -1.482 55.920 57.345 0.095 0.000 1.187 12 W CB 2.340 31.895 29.460 0.158 0.000 1.434 12 W HN -0.023 8.148 8.180 -0.015 0.000 0.572 13 T N -0.521 114.060 114.554 0.046 0.000 2.641 13 T HA 0.183 4.121 4.350 -0.686 0.000 0.278 13 T C -1.954 172.733 174.700 -0.022 0.000 1.295 13 T CA -1.075 60.887 62.100 -0.229 0.000 1.102 13 T CB 0.212 68.998 68.868 -0.137 0.000 1.820 13 T HN 0.580 8.928 8.240 0.341 0.097 0.444 14 Q N -2.826 116.946 119.800 -0.048 0.000 3.041 14 Q HA 0.196 4.632 4.340 -0.045 -0.123 0.331 14 Q C -2.034 173.975 176.000 0.016 0.000 0.822 14 Q CA 0.035 55.808 55.803 -0.051 0.000 0.881 14 Q CB 1.304 29.936 28.738 -0.176 0.000 1.442 14 Q HN 0.055 8.303 8.270 -0.036 0.000 0.483 15 T N 0.699 115.257 114.554 0.007 0.000 4.341 15 T HA 0.123 4.528 4.350 0.091 0.000 0.215 15 T C -0.572 174.154 174.700 0.043 0.000 0.947 15 T CA -0.186 61.943 62.100 0.048 0.000 1.470 15 T CB 0.097 68.983 68.868 0.030 0.000 0.786 15 T HN 0.072 8.278 8.240 -0.058 0.000 0.603 16 L N -3.441 117.831 121.223 0.083 0.000 3.983 16 L HA -0.382 4.017 4.340 0.099 0.000 0.453 16 L C -0.899 175.982 176.870 0.017 0.000 1.119 16 L CA 1.262 56.149 54.840 0.079 0.000 0.924 16 L CB -3.415 38.707 42.059 0.105 0.000 1.831 16 L HN 0.253 8.575 8.230 0.153 0.000 1.001 17 A N -5.514 117.283 122.820 -0.039 0.000 1.717 17 A HA 0.177 4.379 4.320 -0.027 0.102 0.130 17 A C -1.146 176.375 177.584 -0.105 0.000 1.521 17 A CA 0.593 52.605 52.037 -0.041 0.000 2.623 17 A CB 1.030 20.030 19.000 -0.001 0.000 2.723 17 A HN -0.417 7.662 8.150 -0.073 0.028 1.296 18 E N -0.482 119.674 120.200 -0.074 0.000 2.250 18 E HA 0.111 4.392 4.350 -0.185 -0.042 0.269 18 E C -1.567 174.938 176.600 -0.158 0.000 1.018 18 E CA -1.217 55.115 56.400 -0.113 0.000 0.873 18 E CB 1.433 31.164 29.700 0.053 0.000 1.134 18 E HN -0.219 8.127 8.360 -0.023 0.000 0.403 19 L N -0.395 120.687 121.223 -0.234 0.000 2.331 19 L HA 0.199 4.455 4.340 -0.139 0.000 0.268 19 L C -0.431 176.428 176.870 -0.019 0.000 1.015 19 L CA -0.572 54.164 54.840 -0.173 0.000 0.807 19 L CB 2.990 44.862 42.059 -0.312 0.000 1.293 19 L HN 0.867 8.763 8.230 -0.321 0.142 0.451 20 D N 0.526 120.976 120.400 0.083 0.000 2.970 20 D HA 0.561 5.421 4.640 0.142 -0.134 0.230 20 D C -2.147 174.273 176.300 0.200 0.000 1.276 20 D CA -0.234 53.848 54.000 0.138 0.000 0.910 20 D CB 3.900 44.773 40.800 0.121 0.000 1.590 20 D HN -0.258 8.195 8.370 0.139 0.000 0.551 21 L N 3.024 124.342 121.223 0.159 0.000 2.381 21 L HA 0.861 5.502 4.340 0.291 -0.126 0.268 21 L C -2.709 174.228 176.870 0.111 0.000 0.997 21 L CA -2.094 52.842 54.840 0.161 0.000 0.818 21 L CB 4.424 46.505 42.059 0.038 0.000 1.310 21 L HN 0.942 9.253 8.230 0.135 0.000 0.416 22 A N 4.704 127.595 122.820 0.120 0.000 2.427 22 A HA 0.585 5.097 4.320 0.023 -0.178 0.298 22 A C -2.790 174.803 177.584 0.016 0.000 1.036 22 A CA -0.869 51.200 52.037 0.053 0.000 0.701 22 A CB 3.584 22.621 19.000 0.061 0.000 1.250 22 A HN 1.230 9.416 8.150 0.205 0.087 0.412 23 V N 2.378 122.208 119.914 -0.140 0.000 2.419 23 V HA 0.430 4.487 4.120 -0.106 0.000 0.287 23 V C -2.280 173.413 176.094 -0.669 0.000 1.017 23 V CA -2.777 59.340 62.300 -0.306 0.000 0.844 23 V CB 3.545 35.169 31.823 -0.333 0.000 1.011 23 V HN 0.856 8.823 8.190 -0.166 0.124 0.429 24 P HA 0.225 4.441 4.420 -0.340 0.000 0.277 24 P C -1.542 175.513 177.300 -0.410 0.000 1.240 24 P CA -0.899 61.992 63.100 -0.347 0.000 0.798 24 P CB 0.753 32.383 31.700 -0.115 0.000 0.979 25 F N 0.090 120.048 119.950 0.013 0.000 2.588 25 F HA 0.229 4.760 4.527 0.006 0.000 0.310 25 F C 0.243 176.014 175.800 -0.048 0.000 1.082 25 F CA -2.068 55.927 58.000 -0.008 0.000 0.929 25 F CB 2.853 41.848 39.000 -0.007 0.000 1.254 25 F HN -0.230 8.065 8.300 -0.009 0.000 0.455 26 R N 4.467 125.063 120.500 0.159 0.000 2.870 26 R HA 0.210 4.560 4.340 0.016 0.000 0.254 26 R C -1.158 175.097 176.300 -0.075 0.000 1.392 26 R CA -0.244 55.873 56.100 0.029 0.000 1.322 26 R CB -1.303 29.015 30.300 0.031 0.000 1.205 26 R HN 0.423 8.813 8.270 0.201 0.000 0.597 27 V N -0.850 118.954 119.914 -0.183 0.000 3.113 27 V HA 0.442 4.281 4.120 -0.469 0.000 0.316 27 V C -0.584 175.239 176.094 -0.452 0.000 1.125 27 V CA -1.881 60.108 62.300 -0.518 0.000 1.026 27 V CB 2.136 33.421 31.823 -0.898 0.000 1.080 27 V HN -0.418 7.696 8.190 -0.126 0.000 0.444 28 S N 0.104 115.444 115.700 -0.600 0.000 2.650 28 S HA 0.250 4.631 4.470 -0.148 0.000 0.240 28 S C -1.007 173.551 174.600 -0.070 0.000 1.007 28 S CA 0.520 58.597 58.200 -0.205 0.000 0.984 28 S CB 0.191 63.379 63.200 -0.022 0.000 0.910 28 S HN 0.186 7.881 8.310 -1.025 0.000 0.509 29 F N -1.877 118.097 119.950 0.040 0.000 2.706 29 F HA 0.468 5.014 4.527 0.032 0.000 0.328 29 F C -1.812 174.018 175.800 0.049 0.000 1.123 29 F CA -2.782 55.240 58.000 0.038 0.000 0.978 29 F CB 1.219 40.237 39.000 0.031 0.000 1.404 29 F HN -0.984 6.538 8.300 -1.203 0.056 0.497 30 R N 1.812 122.517 120.500 0.342 0.000 2.408 30 R HA 0.112 4.713 4.340 0.170 -0.159 0.308 30 R C -0.401 176.079 176.300 0.301 0.000 1.210 30 R CA -1.131 55.109 56.100 0.233 0.000 1.115 30 R CB -0.340 30.045 30.300 0.142 0.000 1.127 30 R HN 0.273 8.738 8.270 0.325 0.000 0.523 31 L N 7.235 128.670 121.223 0.353 0.000 2.559 31 L HA -0.236 4.341 4.340 0.396 0.000 0.282 31 L C -0.790 176.213 176.870 0.222 0.000 1.232 31 L CA 1.501 56.545 54.840 0.341 0.000 0.885 31 L CB 0.695 42.957 42.059 0.338 0.000 1.131 31 L HN -0.150 8.177 8.230 0.291 0.077 0.498 32 K N 2.789 123.297 120.400 0.179 0.000 2.211 32 K HA 0.151 4.543 4.320 0.119 0.000 0.237 32 K C 0.780 177.491 176.600 0.185 0.000 1.002 32 K CA -0.876 55.492 56.287 0.135 0.000 0.885 32 K CB 1.641 34.188 32.500 0.078 0.000 1.136 32 K HN -0.100 8.249 8.250 0.164 0.000 0.448 33 G N 1.068 109.956 108.800 0.147 0.000 3.353 33 G HA2 -0.091 4.186 3.960 0.527 0.000 0.247 33 G HA3 -0.091 3.912 3.960 0.071 0.000 0.247 33 G C -1.071 173.969 174.900 0.234 0.000 1.025 33 G CA 0.738 45.984 45.100 0.243 0.000 1.863 33 G HN 0.455 8.787 8.290 0.070 0.000 0.635 34 K N -1.376 119.140 120.400 0.194 0.000 2.826 34 K HA 0.104 4.502 4.320 0.130 0.000 0.195 34 K C -0.806 175.847 176.600 0.089 0.000 1.516 34 K CA 0.777 57.136 56.287 0.120 0.000 1.213 34 K CB 0.759 33.300 32.500 0.067 0.000 1.762 34 K HN -0.005 8.271 8.250 0.196 0.091 0.583 35 D N 1.460 121.911 120.400 0.085 0.000 2.370 35 D HA 0.052 4.703 4.640 0.018 0.000 0.230 35 D C -0.582 175.747 176.300 0.049 0.000 1.143 35 D CA 0.693 54.721 54.000 0.046 0.000 0.834 35 D CB 0.275 41.093 40.800 0.031 0.000 0.944 35 D HN -0.488 7.945 8.370 0.105 0.000 0.504 36 V N -1.446 118.517 119.914 0.081 0.000 3.177 36 V HA 0.106 4.226 4.120 0.000 0.000 0.319 36 V C -1.175 174.851 176.094 -0.114 0.000 1.125 36 V CA -1.673 60.638 62.300 0.019 0.000 1.029 36 V CB 3.085 34.993 31.823 0.141 0.000 1.119 36 V HN -0.651 7.511 8.190 0.130 0.105 0.452 37 V N 2.258 122.031 119.914 -0.236 0.000 2.567 37 V HA 0.244 4.216 4.120 -0.247 0.000 0.298 37 V C -2.264 173.576 176.094 -0.422 0.000 1.047 37 V CA -1.331 60.808 62.300 -0.268 0.000 0.880 37 V CB 3.160 34.888 31.823 -0.157 0.000 1.009 37 V HN 0.596 8.652 8.190 -0.223 0.000 0.429 38 V N 7.249 126.831 119.914 -0.553 0.000 2.509 38 V HA 0.385 4.405 4.120 -0.453 -0.173 0.289 38 V C -1.401 174.478 176.094 -0.358 0.000 1.026 38 V CA -1.215 60.714 62.300 -0.619 0.000 0.872 38 V CB 2.356 33.370 31.823 -1.349 0.000 1.017 38 V HN 0.185 8.095 8.190 -0.467 0.000 0.436 39 D N 9.175 129.430 120.400 -0.242 0.000 2.505 39 D HA 0.235 4.793 4.640 -0.137 0.000 0.242 39 D C -0.985 175.241 176.300 -0.123 0.000 1.136 39 D CA -1.496 52.403 54.000 -0.167 0.000 0.954 39 D CB 0.535 41.220 40.800 -0.190 0.000 1.002 39 D HN 1.141 9.236 8.370 -0.237 0.133 0.512 40 I N 4.005 124.530 120.570 -0.075 0.000 2.372 40 I HA -0.176 3.978 4.170 -0.028 0.000 0.298 40 I C -0.609 175.507 176.117 -0.001 0.000 1.137 40 I CA 0.934 62.221 61.300 -0.021 0.000 1.314 40 I CB -1.188 36.827 38.000 0.025 0.000 1.444 40 I HN -0.128 8.042 8.210 -0.067 0.000 0.541 41 Q N 5.952 125.754 119.800 0.003 0.000 2.169 41 Q HA 0.119 4.465 4.340 0.010 0.000 0.234 41 Q C 0.932 176.963 176.000 0.052 0.000 0.980 41 Q CA -1.308 54.508 55.803 0.021 0.000 0.941 41 Q CB 1.811 30.559 28.738 0.016 0.000 1.199 41 Q HN 0.494 8.767 8.270 0.005 0.000 0.496 42 R N 0.781 121.310 120.500 0.049 0.000 2.073 42 R HA -0.219 4.366 4.340 0.060 -0.209 0.234 42 R C 0.807 177.150 176.300 0.072 0.000 1.134 42 R CA 2.816 58.950 56.100 0.057 0.000 0.952 42 R CB 0.212 30.537 30.300 0.041 0.000 0.850 42 R HN 0.370 8.663 8.270 0.038 0.000 0.433 43 R N -3.039 117.499 120.500 0.062 0.000 2.795 43 R HA 0.159 4.524 4.340 0.040 0.000 0.320 43 R C -2.300 174.039 176.300 0.065 0.000 1.223 43 R CA -0.748 55.372 56.100 0.033 0.000 1.305 43 R CB -0.303 29.983 30.300 -0.023 0.000 1.318 43 R HN 0.030 8.339 8.270 0.065 0.000 0.636 44 H N -0.754 118.301 119.070 -0.025 0.000 3.156 44 H HA 0.257 5.061 4.556 -0.057 -0.282 0.319 44 H C -3.232 172.068 175.328 -0.047 0.000 1.067 44 H CA -0.285 55.736 56.048 -0.045 0.000 1.417 44 H CB 3.758 33.491 29.762 -0.047 0.000 2.050 44 H HN -0.636 7.724 8.280 0.133 0.000 0.473 45 L N 6.351 127.731 121.223 0.262 0.000 2.345 45 L HA 0.450 4.927 4.340 0.017 -0.127 0.274 45 L C -2.081 174.814 176.870 0.042 0.000 0.999 45 L CA -0.967 53.914 54.840 0.067 0.000 0.849 45 L CB 2.035 44.080 42.059 -0.024 0.000 1.220 45 L HN -0.050 8.339 8.230 0.265 0.000 0.422 46 R N 7.119 127.576 120.500 -0.072 0.000 2.310 46 R HA 0.410 4.821 4.340 -0.056 -0.105 0.324 46 R C -2.257 173.947 176.300 -0.160 0.000 0.955 46 R CA -1.492 54.537 56.100 -0.119 0.000 0.830 46 R CB 2.310 32.484 30.300 -0.211 0.000 1.154 46 R HN 0.038 8.239 8.270 -0.114 0.000 0.458 47 V N 4.769 124.597 119.914 -0.144 0.000 3.001 47 V HA 1.098 5.316 4.120 -0.204 -0.220 0.314 47 V C -0.827 175.239 176.094 -0.046 0.000 1.099 47 V CA -2.659 59.555 62.300 -0.144 0.000 0.989 47 V CB 4.444 36.168 31.823 -0.165 0.000 1.040 47 V HN 0.159 8.163 8.190 -0.122 0.112 0.434 48 G N 0.718 109.522 108.800 0.007 0.000 2.324 48 G HA2 0.227 4.323 3.960 0.228 0.000 0.293 48 G HA3 0.227 4.179 3.960 -0.012 0.000 0.293 48 G C -3.296 171.561 174.900 -0.072 0.000 1.297 48 G CA 0.650 45.780 45.100 0.050 0.000 0.853 48 G HN 0.198 8.467 8.290 -0.035 0.000 0.535 49 L N -0.756 120.321 121.223 -0.244 0.000 2.307 49 L HA 0.204 4.433 4.340 -0.185 0.000 0.284 49 L C 0.301 177.079 176.870 -0.153 0.000 1.023 49 L CA -1.408 53.266 54.840 -0.276 0.000 0.810 49 L CB 2.295 44.032 42.059 -0.537 0.000 1.231 49 L HN 0.315 8.382 8.230 -0.271 0.000 0.423 50 K N 4.657 124.999 120.400 -0.096 0.000 2.511 50 K HA -0.435 3.845 4.320 -0.067 0.000 0.277 50 K C 0.834 177.396 176.600 -0.064 0.000 1.025 50 K CA 2.529 58.777 56.287 -0.066 0.000 1.112 50 K CB -0.058 32.420 32.500 -0.037 0.000 0.859 50 K HN -0.022 8.062 8.250 -0.076 0.120 0.485 51 G N 3.218 111.984 108.800 -0.056 0.000 2.320 51 G HA2 -0.335 3.602 3.960 -0.038 0.000 0.242 51 G HA3 -0.335 3.600 3.960 -0.042 0.000 0.242 51 G C -0.846 174.022 174.900 -0.053 0.000 1.033 51 G CA -0.118 44.954 45.100 -0.047 0.000 0.620 51 G HN 0.283 8.540 8.290 -0.054 0.000 0.517 52 Q N 1.365 121.117 119.800 -0.079 0.000 2.199 52 Q HA 0.401 4.705 4.340 -0.061 0.000 0.232 52 Q C -2.261 173.699 176.000 -0.067 0.000 0.969 52 Q CA -2.181 53.571 55.803 -0.086 0.000 0.925 52 Q CB 1.066 29.710 28.738 -0.156 0.000 1.198 52 Q HN 0.259 8.233 8.270 -0.098 0.237 0.494 53 P HA 0.239 4.650 4.420 -0.016 0.000 0.275 53 P C -2.181 175.119 177.300 0.001 0.000 1.227 53 P CA -2.197 60.896 63.100 -0.013 0.000 0.781 53 P CB -0.575 31.131 31.700 0.010 0.000 0.906 54 P HA -0.010 4.527 4.420 0.012 -0.110 0.274 54 P C -0.787 176.546 177.300 0.055 0.000 1.291 54 P CA -0.751 62.356 63.100 0.012 0.000 0.815 54 P CB 0.139 31.828 31.700 -0.020 0.000 0.897 55 V N 1.287 121.265 119.914 0.106 0.000 2.469 55 V HA -0.255 3.972 4.120 0.179 0.000 0.251 55 V C 0.409 176.563 176.094 0.100 0.000 1.064 55 V CA 1.712 64.108 62.300 0.160 0.000 1.066 55 V CB -0.169 31.799 31.823 0.241 0.000 0.667 55 V HN 0.150 8.427 8.190 0.144 0.000 0.461 56 V N -1.467 118.418 119.914 -0.048 0.000 2.555 56 V HA 0.030 4.115 4.120 -0.058 0.000 0.302 56 V C -1.816 174.267 176.094 -0.018 0.000 1.038 56 V CA -0.827 61.392 62.300 -0.136 0.000 0.887 56 V CB 1.731 33.310 31.823 -0.406 0.000 0.991 56 V HN -0.675 7.473 8.190 -0.048 0.013 0.434 57 D N 5.586 126.019 120.400 0.055 0.000 2.266 57 D HA 0.148 4.966 4.640 0.297 0.000 0.218 57 D C -2.161 174.229 176.300 0.151 0.000 1.311 57 D CA 0.087 54.207 54.000 0.200 0.000 0.918 57 D CB 1.357 42.233 40.800 0.128 0.000 1.530 57 D HN 0.272 8.668 8.370 0.043 0.000 0.514 58 G N 0.644 109.422 108.800 -0.037 0.000 2.489 58 G HA2 0.106 3.761 3.960 -0.508 0.000 0.291 58 G HA3 0.106 4.074 3.960 -0.258 -0.163 0.291 58 G C -2.922 171.418 174.900 -0.934 0.000 1.487 58 G CA 0.430 45.222 45.100 -0.513 0.000 0.795 58 G HN -0.307 8.067 8.290 0.140 0.000 0.513 59 E N 1.528 121.321 120.200 -0.679 0.000 2.217 59 E HA 0.187 4.417 4.350 -0.512 -0.187 0.279 59 E C 0.113 176.536 176.600 -0.296 0.000 1.068 59 E CA -1.103 55.022 56.400 -0.458 0.000 0.882 59 E CB 1.233 30.749 29.700 -0.308 0.000 1.039 59 E HN -0.249 7.814 8.360 -0.494 0.000 0.418 60 L N 5.988 127.089 121.223 -0.204 0.000 2.473 60 L HA -0.194 4.244 4.340 -0.159 -0.193 0.280 60 L C 1.170 177.807 176.870 -0.390 0.000 1.266 60 L CA 1.222 55.949 54.840 -0.189 0.000 0.824 60 L CB 0.436 42.502 42.059 0.012 0.000 1.091 60 L HN 0.522 8.636 8.230 -0.133 0.037 0.534 61 Y N -0.205 119.552 120.300 -0.906 0.000 2.571 61 Y HA -0.301 3.861 4.550 -0.648 0.000 0.294 61 Y C -1.497 173.800 175.900 -1.005 0.000 1.141 61 Y CA 2.220 59.678 58.100 -1.070 0.000 1.308 61 Y CB 0.765 38.259 38.460 -1.610 0.000 1.002 61 Y HN -0.398 7.377 8.280 -0.842 0.000 0.551 62 N N -4.942 113.309 118.700 -0.749 0.000 3.545 62 N HA -0.018 4.550 4.740 -0.288 0.000 0.227 62 N C -2.146 173.379 175.510 0.025 0.000 1.380 62 N CA -0.449 52.431 53.050 -0.282 0.000 0.892 62 N CB 1.684 40.130 38.487 -0.068 0.000 1.441 62 N HN -0.628 7.243 8.380 -0.771 0.045 0.497 63 E N -0.784 119.455 120.200 0.064 0.000 2.459 63 E HA -0.072 4.434 4.350 0.080 -0.108 0.264 63 E C -0.569 176.158 176.600 0.212 0.000 1.055 63 E CA 1.530 57.995 56.400 0.109 0.000 0.957 63 E CB 0.502 30.244 29.700 0.069 0.000 0.952 63 E HN 0.149 8.519 8.360 0.017 0.000 0.448 64 V N -5.102 114.909 119.914 0.161 0.000 2.851 64 V HA 0.375 4.619 4.120 0.140 -0.040 0.307 64 V C -1.556 174.579 176.094 0.069 0.000 1.129 64 V CA -1.949 60.434 62.300 0.137 0.000 0.932 64 V CB 3.525 35.447 31.823 0.165 0.000 1.024 64 V HN 0.402 8.566 8.190 0.116 0.095 0.426 65 K N 5.280 125.706 120.400 0.042 0.000 2.366 65 K HA -0.046 4.298 4.320 0.039 0.000 0.279 65 K C -0.003 176.611 176.600 0.024 0.000 1.098 65 K CA 0.696 57.002 56.287 0.031 0.000 1.087 65 K CB 0.069 32.584 32.500 0.026 0.000 0.901 65 K HN 0.047 8.319 8.250 0.037 0.000 0.463 66 V N 3.038 122.973 119.914 0.035 0.000 2.535 66 V HA -0.208 3.933 4.120 0.036 0.000 0.246 66 V C 1.263 177.386 176.094 0.049 0.000 1.045 66 V CA 2.791 65.115 62.300 0.040 0.000 1.058 66 V CB -0.020 31.827 31.823 0.039 0.000 0.689 66 V HN 0.077 8.290 8.190 0.038 0.000 0.461 67 E N 0.915 121.142 120.200 0.044 0.000 2.209 67 E HA -0.312 4.067 4.350 0.048 0.000 0.196 67 E C 0.085 176.717 176.600 0.054 0.000 0.993 67 E CA 2.487 58.914 56.400 0.046 0.000 0.819 67 E CB -0.560 29.162 29.700 0.037 0.000 0.745 67 E HN 0.257 8.640 8.360 0.038 0.000 0.477 68 E N -2.790 117.442 120.200 0.054 0.000 2.496 68 E HA 0.088 4.484 4.350 0.076 0.000 0.202 68 E C -0.902 175.758 176.600 0.100 0.000 1.021 68 E CA -0.531 55.912 56.400 0.073 0.000 1.015 68 E CB -0.333 29.405 29.700 0.063 0.000 1.102 68 E HN -0.257 8.008 8.360 0.043 0.121 0.452 69 S N -0.180 115.577 115.700 0.096 0.000 2.713 69 S HA 0.353 4.967 4.470 0.057 -0.109 0.277 69 S C -0.693 174.035 174.600 0.213 0.000 1.168 69 S CA -0.624 57.648 58.200 0.120 0.000 0.994 69 S CB 2.906 66.163 63.200 0.094 0.000 1.054 69 S HN -0.160 8.032 8.310 0.085 0.169 0.555 70 S N -2.173 113.694 115.700 0.278 0.000 2.627 70 S HA 0.339 4.926 4.470 0.196 0.000 0.268 70 S C -2.554 172.270 174.600 0.373 0.000 1.130 70 S CA 0.479 58.829 58.200 0.250 0.000 0.819 70 S CB 1.451 64.741 63.200 0.151 0.000 1.100 70 S HN -0.103 8.366 8.310 0.265 0.000 0.465 71 W N -0.345 120.997 121.300 0.070 0.000 3.161 71 W HA 0.636 5.436 4.660 0.068 -0.099 0.314 71 W C -2.792 173.752 176.519 0.041 0.000 1.245 71 W CA -0.848 56.531 57.345 0.057 0.000 1.191 71 W CB 2.304 31.792 29.460 0.047 0.000 1.392 71 W HN 0.047 8.124 8.180 -0.172 0.000 0.568 72 L N -4.590 116.749 121.223 0.192 0.000 2.630 72 L HA 0.606 4.795 4.340 -0.251 0.000 0.258 72 L C -2.265 174.726 176.870 0.202 0.000 1.072 72 L CA -0.526 54.321 54.840 0.012 0.000 0.885 72 L CB 3.698 45.725 42.059 -0.053 0.000 1.502 72 L HN 0.699 9.031 8.230 0.347 0.106 0.406 73 I N -0.890 119.755 120.570 0.126 0.000 2.359 73 I HA 0.545 5.025 4.170 0.206 -0.186 0.284 73 I C -0.462 175.711 176.117 0.093 0.000 1.018 73 I CA -0.818 60.581 61.300 0.165 0.000 1.173 73 I CB 1.086 39.209 38.000 0.205 0.000 1.326 73 I HN 0.106 8.339 8.210 0.039 0.000 0.462 74 E N 8.152 128.398 120.200 0.077 0.000 2.301 74 E HA 0.029 4.401 4.350 0.038 0.000 0.275 74 E C -0.433 176.192 176.600 0.042 0.000 1.030 74 E CA 0.505 56.932 56.400 0.045 0.000 0.852 74 E CB 1.616 31.334 29.700 0.030 0.000 1.060 74 E HN 0.859 9.168 8.360 0.082 0.101 0.401 75 D N 0.667 121.086 120.400 0.032 0.000 2.955 75 D HA -0.320 4.334 4.640 0.024 0.000 0.226 75 D C -0.283 176.043 176.300 0.043 0.000 1.178 75 D CA 1.040 55.057 54.000 0.029 0.000 0.808 75 D CB -0.404 40.407 40.800 0.017 0.000 1.099 75 D HN 0.683 9.068 8.370 0.027 0.000 0.421 76 G N -5.109 103.729 108.800 0.064 0.000 2.356 76 G HA2 -0.414 3.614 3.960 0.113 0.000 0.296 76 G HA3 -0.414 3.600 3.960 0.090 0.000 0.296 76 G C -0.615 174.346 174.900 0.102 0.000 1.022 76 G CA 1.103 46.259 45.100 0.094 0.000 0.961 76 G HN -0.149 8.140 8.290 0.061 0.037 0.510 77 K N -4.341 116.125 120.400 0.110 0.000 3.130 77 K HA 0.088 4.514 4.320 0.176 0.000 0.201 77 K C -0.943 175.752 176.600 0.159 0.000 1.981 77 K CA -0.051 56.316 56.287 0.133 0.000 1.473 77 K CB 1.383 33.910 32.500 0.045 0.000 2.283 77 K HN -0.064 8.157 8.250 0.102 0.091 0.609 78 V N 2.822 122.757 119.914 0.035 0.000 2.572 78 V HA -0.210 3.905 4.120 -0.271 -0.158 0.291 78 V C -0.716 175.368 176.094 -0.016 0.000 1.039 78 V CA 0.807 63.056 62.300 -0.086 0.000 1.055 78 V CB 0.539 32.324 31.823 -0.063 0.000 0.969 78 V HN 0.057 8.266 8.190 0.032 0.000 0.482 79 V N 8.914 128.753 119.914 -0.124 0.000 2.350 79 V HA 0.383 4.775 4.120 0.202 -0.150 0.276 79 V C -0.001 176.121 176.094 0.046 0.000 1.028 79 V CA -0.805 61.536 62.300 0.067 0.000 0.860 79 V CB 0.314 32.229 31.823 0.153 0.000 0.990 79 V HN 1.183 8.991 8.190 -0.442 0.117 0.453 80 T N 7.843 122.485 114.554 0.146 0.000 2.824 80 T HA 0.731 5.323 4.350 0.083 -0.192 0.280 80 T C -1.044 173.789 174.700 0.222 0.000 0.995 80 T CA -2.135 60.046 62.100 0.135 0.000 1.009 80 T CB 1.800 70.734 68.868 0.109 0.000 0.955 80 T HN 1.108 9.364 8.240 0.211 0.110 0.452 81 V N 3.053 123.068 119.914 0.169 0.000 2.680 81 V HA 0.276 4.712 4.120 0.340 -0.112 0.309 81 V C -2.053 174.163 176.094 0.202 0.000 1.052 81 V CA -1.157 61.266 62.300 0.204 0.000 0.908 81 V CB 3.676 35.545 31.823 0.077 0.000 1.001 81 V HN 1.096 9.220 8.190 0.117 0.136 0.431 82 H N 7.798 126.939 119.070 0.118 0.000 2.685 82 H HA 0.411 5.119 4.556 0.051 -0.121 0.307 82 H C -1.889 173.468 175.328 0.050 0.000 1.017 82 H CA -2.301 53.788 56.048 0.068 0.000 1.237 82 H CB 1.000 30.797 29.762 0.058 0.000 1.409 82 H HN 1.176 9.529 8.280 0.322 0.121 0.488 83 L N 6.240 127.252 121.223 -0.352 0.000 2.334 83 L HA 0.250 4.448 4.340 -0.238 0.000 0.275 83 L C -1.382 175.194 176.870 -0.490 0.000 1.036 83 L CA -0.778 53.866 54.840 -0.326 0.000 0.807 83 L CB 2.635 44.590 42.059 -0.173 0.000 1.231 83 L HN -0.257 7.733 8.230 -0.231 0.101 0.438 84 E N 1.351 121.364 120.200 -0.311 0.000 2.234 84 E HA 0.288 4.474 4.350 -0.273 0.000 0.266 84 E C -1.446 175.086 176.600 -0.112 0.000 0.877 84 E CA -1.277 54.987 56.400 -0.226 0.000 0.758 84 E CB 3.692 33.306 29.700 -0.144 0.000 1.170 84 E HN 0.487 8.730 8.360 -0.193 0.000 0.415 85 K N 4.277 124.609 120.400 -0.113 0.000 2.219 85 K HA -0.132 4.217 4.320 0.047 0.000 0.258 85 K C -0.217 176.408 176.600 0.041 0.000 1.008 85 K CA 0.548 56.825 56.287 -0.017 0.000 0.928 85 K CB 0.720 33.189 32.500 -0.051 0.000 0.983 85 K HN -0.154 8.008 8.250 -0.147 0.000 0.484 86 I N 1.655 122.283 120.570 0.097 0.000 2.584 86 I HA -0.276 3.930 4.170 0.059 0.000 0.255 86 I C 0.972 177.133 176.117 0.073 0.000 1.145 86 I CA 1.724 63.072 61.300 0.080 0.000 1.462 86 I CB -0.459 37.596 38.000 0.091 0.000 1.102 86 I HN 0.695 8.998 8.210 0.156 0.000 0.433 87 N N -2.459 116.296 118.700 0.092 0.000 2.499 87 N HA -0.147 4.634 4.740 0.068 0.000 0.182 87 N C -0.293 175.256 175.510 0.066 0.000 1.034 87 N CA 0.059 53.158 53.050 0.082 0.000 0.882 87 N CB 0.676 39.227 38.487 0.107 0.000 1.125 87 N HN -0.120 8.333 8.380 0.122 0.000 0.436 88 K N -2.854 117.582 120.400 0.061 0.000 3.181 88 K HA -0.323 4.132 4.320 -0.002 -0.136 0.269 88 K C -1.247 175.382 176.600 0.048 0.000 1.097 88 K CA 0.842 57.147 56.287 0.030 0.000 0.783 88 K CB -2.254 30.258 32.500 0.020 0.000 1.267 88 K HN 0.162 8.458 8.250 0.077 0.000 0.484 89 M N -6.149 113.497 119.600 0.077 0.000 5.582 89 M HA 0.179 4.830 4.480 0.079 -0.124 0.657 89 M C -2.118 174.264 176.300 0.136 0.000 2.410 89 M CA 0.320 55.675 55.300 0.091 0.000 0.300 89 M CB 2.067 34.714 32.600 0.078 0.000 1.456 89 M HN 0.068 8.749 8.290 0.099 -0.331 0.702 90 E N 0.372 120.673 120.200 0.168 0.000 2.335 90 E HA 0.275 4.770 4.350 0.240 0.000 0.280 90 E C -2.347 174.425 176.600 0.288 0.000 0.918 90 E CA -0.409 56.143 56.400 0.254 0.000 0.765 90 E CB 2.835 32.731 29.700 0.326 0.000 1.218 90 E HN -0.304 8.131 8.360 0.125 0.000 0.425 91 W N 6.640 128.010 121.300 0.118 0.000 2.316 91 W HA 0.163 4.838 4.660 0.025 0.000 0.311 91 W C -1.764 174.805 176.519 0.084 0.000 1.217 91 W CA -0.241 57.148 57.345 0.073 0.000 1.199 91 W CB 1.301 30.784 29.460 0.038 0.000 1.202 91 W HN 0.226 8.656 8.180 0.417 0.000 0.528 92 W N 5.568 126.217 121.300 -1.085 0.000 2.376 92 W HA 0.037 3.525 4.660 -1.954 0.000 0.322 92 W C -0.510 175.318 176.519 -1.151 0.000 1.160 92 W CA -1.732 54.820 57.345 -1.321 0.000 1.218 92 W CB 0.928 29.864 29.460 -0.874 0.000 1.205 92 W HN -0.162 7.523 8.180 -0.825 0.000 0.559 93 N N 1.277 119.678 118.700 -0.499 0.000 2.280 93 N HA -0.054 4.662 4.740 -0.040 0.000 0.192 93 N C -1.437 174.153 175.510 0.134 0.000 1.109 93 N CA -0.213 52.818 53.050 -0.033 0.000 0.855 93 N CB 1.522 40.115 38.487 0.177 0.000 0.974 93 N HN 0.304 8.199 8.380 -0.807 0.000 0.482 94 R N -4.224 116.368 120.500 0.154 0.000 2.664 94 R HA 0.151 4.732 4.340 0.402 0.000 0.260 94 R C -1.183 175.097 176.300 -0.034 0.000 1.062 94 R CA -1.215 55.008 56.100 0.206 0.000 0.902 94 R CB 0.037 30.417 30.300 0.134 0.000 1.258 94 R HN -0.804 7.410 8.270 -0.005 0.052 0.465 95 L N 0.114 121.047 121.223 -0.483 0.000 2.005 95 L HA -0.079 3.715 4.340 -0.910 0.000 0.207 95 L C -0.768 175.921 176.870 -0.302 0.000 1.072 95 L CA 2.221 56.542 54.840 -0.865 0.000 0.744 95 L CB 0.414 41.589 42.059 -1.473 0.000 0.895 95 L HN 0.265 8.302 8.230 -0.321 0.000 0.433 96 V N -11.447 108.336 119.914 -0.219 0.000 2.823 96 V HA 0.456 4.569 4.120 -0.203 -0.114 0.312 96 V C 0.397 176.406 176.094 -0.143 0.000 1.072 96 V CA -2.331 59.863 62.300 -0.177 0.000 0.937 96 V CB 3.563 35.291 31.823 -0.158 0.000 1.013 96 V HN -0.915 7.160 8.190 -0.192 0.000 0.430 97 T N -0.172 114.271 114.554 -0.185 0.000 2.904 97 T HA -0.176 4.094 4.350 -0.134 0.000 0.267 97 T C 0.711 175.337 174.700 -0.123 0.000 1.059 97 T CA 2.431 64.432 62.100 -0.165 0.000 1.137 97 T CB 0.125 68.859 68.868 -0.223 0.000 0.879 97 T HN 1.072 9.050 8.240 -0.230 0.123 0.467 98 S N 2.568 118.186 115.700 -0.136 0.000 2.733 98 S HA 0.270 4.695 4.470 -0.075 0.000 0.307 98 S C -0.970 173.583 174.600 -0.079 0.000 1.127 98 S CA -1.623 56.517 58.200 -0.100 0.000 1.097 98 S CB 1.918 65.052 63.200 -0.110 0.000 1.003 98 S HN -0.520 7.673 8.310 -0.178 0.011 0.477 99 D N 5.211 125.588 120.400 -0.038 0.000 2.383 99 D HA -0.133 4.512 4.640 0.010 0.000 0.233 99 D C 0.007 176.311 176.300 0.006 0.000 1.233 99 D CA -0.390 53.609 54.000 -0.002 0.000 0.881 99 D CB -0.427 40.379 40.800 0.010 0.000 1.212 99 D HN 0.272 8.623 8.370 -0.032 0.000 0.467 100 P HA 0.023 4.645 4.420 0.041 -0.178 0.200 100 P C -0.325 176.999 177.300 0.041 0.000 1.186 100 P CA 0.832 63.964 63.100 0.053 0.000 0.896 100 P CB 1.140 32.895 31.700 0.092 0.000 0.729 101 E N -2.352 117.878 120.200 0.051 0.000 3.470 101 E HA 0.026 4.392 4.350 0.027 0.000 0.220 101 E C -0.665 175.957 176.600 0.037 0.000 1.260 101 E CA -0.280 56.142 56.400 0.037 0.000 1.240 101 E CB 0.692 30.413 29.700 0.035 0.000 2.780 101 E HN 0.098 8.500 8.360 0.070 0.000 0.573 102 I N 0.348 120.945 120.570 0.044 0.000 3.110 102 I HA -0.039 4.149 4.170 0.029 0.000 0.314 102 I C -1.130 175.014 176.117 0.045 0.000 1.020 102 I CA -0.281 61.043 61.300 0.039 0.000 1.169 102 I CB 0.900 38.923 38.000 0.039 0.000 1.437 102 I HN 0.013 8.253 8.210 0.051 0.000 0.595 103 N N 0.549 119.267 118.700 0.030 0.000 2.377 103 N HA 0.202 4.953 4.740 0.018 0.000 0.259 103 N C -0.977 174.542 175.510 0.016 0.000 1.332 103 N CA -0.356 52.702 53.050 0.013 0.000 0.877 103 N CB 0.789 39.269 38.487 -0.011 0.000 1.299 103 N HN 0.152 8.547 8.380 0.025 0.000 0.501 104 T N 0.130 114.706 114.554 0.037 0.000 0.541 104 T HA -0.359 4.018 4.350 0.044 0.000 0.774 104 T C -1.340 173.374 174.700 0.023 0.000 0.992 104 T CA 1.476 63.600 62.100 0.039 0.000 4.077 104 T CB 0.397 69.297 68.868 0.054 0.000 2.303 104 T HN -0.395 7.873 8.240 0.047 0.000 0.398 105 K N -0.373 120.041 120.400 0.024 0.000 2.209 105 K HA 0.145 4.473 4.320 0.013 0.000 0.238 105 K C -1.129 175.477 176.600 0.010 0.000 1.028 105 K CA -1.365 54.931 56.287 0.016 0.000 0.935 105 K CB 1.126 33.637 32.500 0.017 0.000 1.162 105 K HN 0.047 8.315 8.250 0.030 0.000 0.485 106 K N -0.973 119.432 120.400 0.007 0.000 2.393 106 K HA -0.257 4.063 4.320 -0.001 0.000 0.264 106 K C 1.215 177.817 176.600 0.004 0.000 0.979 106 K CA 0.449 56.738 56.287 0.003 0.000 0.893 106 K CB 0.505 33.007 32.500 0.003 0.000 0.967 106 K HN 0.123 8.378 8.250 0.008 0.000 0.521 107 I N -0.476 120.094 120.570 0.000 0.000 2.176 107 I HA -0.436 3.734 4.170 0.000 0.000 0.219 107 I C -0.251 175.870 176.117 0.006 0.000 0.989 107 I CA 2.424 63.724 61.300 0.001 0.000 1.312 107 I CB -0.101 37.898 38.000 -0.003 0.000 1.024 107 I HN 0.071 8.280 8.210 -0.002 0.000 0.381 108 N N 0.291 118.993 118.700 0.004 0.000 2.454 108 N HA -0.049 4.695 4.740 0.007 0.000 0.260 108 N C -1.792 173.724 175.510 0.009 0.000 1.218 108 N CA -0.632 52.421 53.050 0.006 0.000 0.904 108 N CB -0.013 38.477 38.487 0.004 0.000 1.065 108 N HN -0.129 8.253 8.380 0.002 0.000 0.462 109 P HA -0.054 4.376 4.420 0.017 0.000 0.212 109 P C -0.660 176.648 177.300 0.012 0.000 1.179 109 P CA 1.174 64.284 63.100 0.016 0.000 0.898 109 P CB 0.752 32.464 31.700 0.020 0.000 0.775 110 E N -1.925 118.282 120.200 0.011 0.000 2.879 110 E HA 0.093 4.448 4.350 0.008 0.000 0.345 110 E C -2.127 174.477 176.600 0.008 0.000 0.955 110 E CA 0.074 56.479 56.400 0.009 0.000 0.801 110 E CB 1.086 30.792 29.700 0.010 0.000 1.324 110 E HN -0.465 7.902 8.360 0.011 0.000 0.417 111 N N 3.573 122.277 118.700 0.006 0.000 2.818 111 N HA 0.256 5.000 4.740 0.005 0.000 0.301 111 N C -0.499 175.014 175.510 0.005 0.000 1.821 111 N CA 0.262 53.315 53.050 0.005 0.000 0.930 111 N CB 0.690 39.179 38.487 0.004 0.000 1.263 111 N HN -0.076 8.308 8.380 0.006 0.000 0.487 112 S N -0.503 115.200 115.700 0.005 0.000 2.651 112 S HA 0.175 4.648 4.470 0.004 0.000 0.246 112 S C -0.820 173.783 174.600 0.005 0.000 1.039 112 S CA 0.290 58.493 58.200 0.005 0.000 1.013 112 S CB 0.467 63.670 63.200 0.005 0.000 0.861 112 S HN -0.004 8.309 8.310 0.006 0.000 0.485 113 K N 0.670 121.074 120.400 0.005 0.000 2.303 113 K HA 0.234 4.557 4.320 0.005 0.000 0.233 113 K C -0.997 175.606 176.600 0.005 0.000 1.046 113 K CA -0.992 55.299 56.287 0.005 0.000 0.895 113 K CB 1.237 33.741 32.500 0.006 0.000 1.220 113 K HN -0.637 7.552 8.250 0.005 0.064 0.470 114 L N 0.206 121.432 121.223 0.005 0.000 2.415 114 L HA 0.338 4.681 4.340 0.005 0.000 0.268 114 L C -0.753 176.120 176.870 0.005 0.000 0.984 114 L CA -0.021 54.822 54.840 0.005 0.000 0.853 114 L CB 1.432 43.494 42.059 0.005 0.000 1.215 114 L HN 0.065 8.298 8.230 0.006 0.000 0.419 115 S N 5.155 120.858 115.700 0.005 0.000 3.106 115 S HA -0.214 4.260 4.470 0.006 0.000 0.363 115 S C -0.638 173.966 174.600 0.006 0.000 1.191 115 S CA 0.919 59.123 58.200 0.006 0.000 1.191 115 S CB 0.190 63.393 63.200 0.005 0.000 0.884 115 S HN 0.489 8.802 8.310 0.005 0.000 0.526 116 D N 4.670 125.074 120.400 0.007 0.000 2.684 116 D HA 0.354 4.998 4.640 0.008 0.000 0.233 116 D C -1.370 174.935 176.300 0.009 0.000 1.374 116 D CA 0.039 54.043 54.000 0.008 0.000 0.906 116 D CB 0.476 41.280 40.800 0.007 0.000 1.526 116 D HN 0.285 8.660 8.370 0.008 0.000 0.518 117 L N 1.627 122.856 121.223 0.010 0.000 2.510 117 L HA 0.663 5.009 4.340 0.011 0.000 0.252 117 L C -1.680 175.198 176.870 0.013 0.000 1.091 117 L CA -0.866 53.981 54.840 0.012 0.000 0.888 117 L CB 3.561 45.627 42.059 0.013 0.000 1.507 117 L HN -0.135 8.101 8.230 0.010 0.000 0.407 118 D N 0.407 120.815 120.400 0.015 0.000 2.726 118 D HA 0.456 5.106 4.640 0.017 0.000 0.203 118 D C -2.054 174.256 176.300 0.018 0.000 1.297 118 D CA 0.060 54.069 54.000 0.016 0.000 0.863 118 D CB 1.534 42.342 40.800 0.013 0.000 1.669 118 D HN 0.245 8.624 8.370 0.015 0.000 0.561 119 S N 2.596 118.309 115.700 0.021 0.000 2.639 119 S HA 0.113 4.595 4.470 0.021 0.000 0.319 119 S C -1.145 173.473 174.600 0.030 0.000 0.991 119 S CA 0.013 58.227 58.200 0.024 0.000 0.858 119 S CB 0.848 64.064 63.200 0.026 0.000 1.068 119 S HN -0.014 8.310 8.310 0.023 0.000 0.458 120 E N 4.144 124.361 120.200 0.028 0.000 2.646 120 E HA 0.475 4.849 4.350 0.041 0.000 0.181 120 E C -1.198 175.419 176.600 0.028 0.000 0.715 120 E CA -0.493 55.926 56.400 0.032 0.000 1.031 120 E CB 1.181 30.897 29.700 0.027 0.000 1.878 120 E HN -0.142 8.232 8.360 0.023 0.000 0.370 121 T N -2.529 112.039 114.554 0.023 0.000 2.722 121 T HA 0.110 4.468 4.350 0.013 0.000 0.314 121 T C -2.249 172.457 174.700 0.010 0.000 1.675 121 T CA -0.173 61.936 62.100 0.015 0.000 1.003 121 T CB 0.372 69.249 68.868 0.015 0.000 1.602 121 T HN -0.255 7.999 8.240 0.023 0.000 0.496 122 R N 2.112 122.614 120.500 0.004 0.000 4.887 122 R HA 0.230 4.571 4.340 0.000 0.000 0.269 122 R C -2.217 174.082 176.300 -0.002 0.000 0.993 122 R CA -0.298 55.803 56.100 0.002 0.000 1.421 122 R CB 1.443 31.745 30.300 0.004 0.000 1.236 122 R HN 0.751 9.023 8.270 0.002 0.000 0.603 123 S N 2.169 117.866 115.700 -0.005 0.000 2.656 123 S HA 0.462 4.929 4.470 -0.005 0.000 0.265 123 S C -1.863 172.731 174.600 -0.010 0.000 1.110 123 S CA -0.572 57.624 58.200 -0.007 0.000 0.821 123 S CB 1.416 64.611 63.200 -0.008 0.000 1.099 123 S HN 0.050 8.356 8.310 -0.007 0.000 0.471 124 M N 2.612 122.206 119.600 -0.009 0.000 2.691 124 M HA 0.593 5.065 4.480 -0.013 0.000 0.293 124 M C -2.207 174.086 176.300 -0.012 0.000 1.259 124 M CA -0.786 54.507 55.300 -0.011 0.000 0.827 124 M CB 2.280 34.875 32.600 -0.008 0.000 1.753 124 M HN 0.287 8.573 8.290 -0.008 0.000 0.465 125 V N 3.963 123.870 119.914 -0.012 0.000 2.653 125 V HA 0.351 4.465 4.120 -0.011 0.000 0.298 125 V C -1.933 174.154 176.094 -0.011 0.000 1.097 125 V CA -0.377 61.916 62.300 -0.012 0.000 0.908 125 V CB 2.394 34.208 31.823 -0.016 0.000 1.024 125 V HN 0.623 8.805 8.190 -0.013 0.000 0.435 126 S N 6.232 121.927 115.700 -0.009 0.000 2.651 126 S HA 0.250 4.715 4.470 -0.008 0.000 0.291 126 S C -0.989 173.606 174.600 -0.008 0.000 1.141 126 S CA -0.788 57.408 58.200 -0.008 0.000 1.027 126 S CB 2.333 65.529 63.200 -0.006 0.000 1.043 126 S HN 0.173 8.478 8.310 -0.008 0.000 0.530 127 G N 1.930 110.726 108.800 -0.007 0.000 2.866 127 G HA2 0.385 4.341 3.960 -0.007 0.000 0.318 127 G HA3 0.385 4.341 3.960 -0.007 0.000 0.318 127 G C -2.028 172.868 174.900 -0.005 0.000 1.336 127 G CA -1.111 43.985 45.100 -0.007 0.000 1.067 127 G HN 0.366 8.652 8.290 -0.007 0.000 0.515 128 P HA 0.511 4.928 4.420 -0.004 0.000 0.279 128 P C -0.897 176.401 177.300 -0.004 0.000 1.282 128 P CA -0.598 62.500 63.100 -0.004 0.000 0.788 128 P CB 1.698 33.396 31.700 -0.004 0.000 1.139 129 S N -1.531 114.167 115.700 -0.004 0.000 2.766 129 S HA 0.595 5.063 4.470 -0.003 0.000 0.307 129 S C -1.052 173.546 174.600 -0.003 0.000 1.121 129 S CA -0.527 57.671 58.200 -0.003 0.000 0.980 129 S CB 0.870 64.068 63.200 -0.003 0.000 1.159 129 S HN 0.203 8.511 8.310 -0.003 0.000 0.546 130 S N -0.388 115.311 115.700 -0.003 0.000 2.671 130 S HA 0.676 5.144 4.470 -0.003 0.000 0.277 130 S C -1.408 173.191 174.600 -0.002 0.000 1.165 130 S CA -0.348 57.850 58.200 -0.003 0.000 0.822 130 S CB 2.274 65.473 63.200 -0.003 0.000 1.150 130 S HN 0.578 8.886 8.310 -0.003 0.000 0.479 131 G N 0.000 108.799 108.800 -0.002 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 131 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 131 G HN 0.000 8.289 8.290 -0.002 0.000 0.925