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 1wm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATKIDKEAC RAAYNLVRDD GSAVIWVTFR YDGATIVPGD QGADYQHFIQ DATA SEQUENCE QCTDDVRLFA FVRFTTGDAM SKRSKFALIT WIGEDVSGLQ RAKTGTDKTL DATA SEQUENCE VKEVVQNFAK EFVISDRKEL EEDFIRSELK KAGGANYDAQ SE 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 M HA 0.000 4.490 4.480 0.016 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 3.456 126.287 122.820 0.019 0.000 1.282 2 A HA -0.317 4.014 4.320 0.017 0.000 0.226 2 A C -0.834 176.768 177.584 0.029 0.000 0.465 2 A CA 2.050 54.099 52.037 0.020 0.000 1.095 2 A CB -0.731 18.280 19.000 0.017 0.000 1.470 2 A HN 0.647 8.807 8.150 0.017 0.000 0.723 3 T N 0.675 115.249 114.554 0.034 0.000 2.942 3 T HA 0.199 4.585 4.350 0.060 0.000 0.327 3 T C -1.512 173.217 174.700 0.048 0.000 1.360 3 T CA -0.099 62.032 62.100 0.052 0.000 1.055 3 T CB 2.907 71.811 68.868 0.060 0.000 1.261 3 T HN 0.189 8.395 8.240 0.028 0.051 0.485 4 K N 4.697 125.134 120.400 0.061 0.000 2.545 4 K HA 0.400 4.738 4.320 0.030 0.000 0.252 4 K C -2.398 174.231 176.600 0.049 0.000 0.948 4 K CA -0.992 55.321 56.287 0.043 0.000 0.827 4 K CB 2.545 35.067 32.500 0.037 0.000 1.128 4 K HN 0.366 8.665 8.250 0.082 0.000 0.429 5 I N 4.241 124.824 120.570 0.023 0.000 2.412 5 I HA 0.244 4.429 4.170 0.026 0.000 0.296 5 I C -1.031 175.055 176.117 -0.050 0.000 0.987 5 I CA -1.351 59.947 61.300 -0.002 0.000 1.180 5 I CB 2.462 40.453 38.000 -0.016 0.000 1.340 5 I HN 0.360 8.577 8.210 0.012 0.000 0.455 6 D N 7.367 127.711 120.400 -0.093 0.000 2.722 6 D HA 0.293 4.885 4.640 -0.080 0.000 0.239 6 D C 0.294 176.471 176.300 -0.206 0.000 1.249 6 D CA -2.254 51.674 54.000 -0.119 0.000 0.830 6 D CB -0.347 40.393 40.800 -0.099 0.000 1.025 6 D HN 0.046 8.358 8.370 -0.097 0.000 0.486 7 K N -1.771 118.499 120.400 -0.217 0.000 2.374 7 K HA -0.347 3.715 4.320 -0.429 0.000 0.202 7 K C 1.821 178.316 176.600 -0.175 0.000 1.044 7 K CA 2.278 58.411 56.287 -0.256 0.000 0.933 7 K CB -0.775 31.628 32.500 -0.161 0.000 0.745 7 K HN 0.175 8.236 8.250 -0.163 0.092 0.474 8 E N 0.226 120.351 120.200 -0.125 0.000 2.097 8 E HA -0.403 3.910 4.350 -0.061 0.000 0.196 8 E C 1.932 178.482 176.600 -0.083 0.000 1.000 8 E CA 2.704 59.056 56.400 -0.080 0.000 0.804 8 E CB -0.231 29.433 29.700 -0.060 0.000 0.740 8 E HN -0.209 7.996 8.360 -0.119 0.084 0.454 9 A N -1.366 121.384 122.820 -0.117 0.000 1.832 9 A HA -0.211 4.081 4.320 -0.047 0.000 0.214 9 A C 1.993 179.531 177.584 -0.076 0.000 1.200 9 A CA 3.473 55.457 52.037 -0.087 0.000 0.610 9 A CB -0.737 18.206 19.000 -0.095 0.000 0.842 9 A HN 0.561 8.637 8.150 -0.150 -0.016 0.444 10 C N -1.328 117.858 119.300 -0.190 0.000 2.363 10 C HA -0.473 4.073 4.460 0.143 0.000 0.274 10 C C 2.028 177.046 174.990 0.046 0.000 1.183 10 C CA 2.734 61.725 59.018 -0.045 0.000 1.771 10 C CB -1.813 25.781 27.740 -0.242 0.000 2.059 10 C HN -0.163 7.836 8.230 -0.386 0.000 0.455 11 R N 0.905 121.412 120.500 0.011 0.000 2.136 11 R HA -0.532 3.930 4.340 0.203 0.000 0.242 11 R C 1.774 178.095 176.300 0.036 0.000 1.131 11 R CA 3.882 60.027 56.100 0.074 0.000 0.937 11 R CB -0.415 29.895 30.300 0.017 0.000 0.863 11 R HN 0.463 8.586 8.270 -0.063 0.110 0.435 12 A N -3.001 119.820 122.820 0.001 0.000 1.940 12 A HA -0.293 4.011 4.320 -0.027 0.000 0.221 12 A C 2.082 179.669 177.584 0.006 0.000 1.190 12 A CA 2.824 54.855 52.037 -0.009 0.000 0.647 12 A CB -0.851 18.143 19.000 -0.009 0.000 0.821 12 A HN -0.395 7.748 8.150 -0.012 0.000 0.457 13 A N -2.165 120.681 122.820 0.043 0.000 1.943 13 A HA -0.054 4.291 4.320 0.042 0.000 0.213 13 A C 1.565 179.190 177.584 0.068 0.000 1.181 13 A CA 1.854 53.930 52.037 0.065 0.000 0.653 13 A CB -0.461 18.608 19.000 0.117 0.000 0.833 13 A HN -0.353 7.717 8.150 0.054 0.113 0.451 14 Y N 0.427 120.636 120.300 -0.152 0.000 1.993 14 Y HA -0.451 3.715 4.550 -0.640 0.000 0.267 14 Y C 1.393 177.069 175.900 -0.373 0.000 1.155 14 Y CA 2.849 60.710 58.100 -0.399 0.000 1.105 14 Y CB -0.461 37.786 38.460 -0.356 0.000 0.960 14 Y HN 0.685 8.838 8.280 0.139 0.211 0.486 15 N N -2.861 115.610 118.700 -0.380 0.000 2.300 15 N HA -0.227 4.064 4.740 -0.748 0.000 0.179 15 N C 2.051 177.423 175.510 -0.229 0.000 1.016 15 N CA 1.928 54.682 53.050 -0.493 0.000 0.876 15 N CB 0.146 38.371 38.487 -0.436 0.000 0.979 15 N HN -0.645 7.588 8.380 -0.244 0.000 0.432 16 L N 2.108 123.264 121.223 -0.112 0.000 2.201 16 L HA -0.148 4.159 4.340 -0.054 0.000 0.212 16 L C 1.292 178.173 176.870 0.018 0.000 1.105 16 L CA 2.386 57.200 54.840 -0.043 0.000 0.775 16 L CB 0.122 42.167 42.059 -0.023 0.000 0.913 16 L HN -0.597 7.574 8.230 -0.099 0.000 0.440 17 V N -2.467 117.487 119.914 0.066 0.000 3.284 17 V HA -0.368 3.821 4.120 0.114 0.000 0.273 17 V C 0.442 176.709 176.094 0.289 0.000 1.178 17 V CA 2.739 65.145 62.300 0.177 0.000 1.177 17 V CB -1.261 30.730 31.823 0.280 0.000 0.793 17 V HN 0.497 8.573 8.190 0.033 0.133 0.536 18 R N -2.976 117.648 120.500 0.206 0.000 2.437 18 R HA 0.120 4.686 4.340 0.378 0.000 0.257 18 R C -0.250 176.106 176.300 0.093 0.000 0.927 18 R CA -0.547 55.694 56.100 0.236 0.000 1.078 18 R CB 0.873 31.222 30.300 0.082 0.000 1.161 18 R HN -0.723 7.346 8.270 0.065 0.240 0.529 19 D N 0.141 120.571 120.400 0.050 0.000 2.312 19 D HA 0.077 4.726 4.640 0.015 0.000 0.248 19 D C -0.441 175.876 176.300 0.028 0.000 1.086 19 D CA 0.480 54.493 54.000 0.021 0.000 0.948 19 D CB 1.805 42.605 40.800 -0.000 0.000 1.162 19 D HN -0.033 8.167 8.370 0.051 0.200 0.446 20 D N 0.249 120.660 120.400 0.018 0.000 2.370 20 D HA 0.044 4.697 4.640 0.021 0.000 0.230 20 D C 0.288 176.593 176.300 0.008 0.000 1.143 20 D CA 0.865 54.874 54.000 0.016 0.000 0.834 20 D CB 0.028 40.836 40.800 0.014 0.000 0.944 20 D HN 0.148 8.525 8.370 0.012 0.000 0.504 21 G N -0.116 108.688 108.800 0.006 0.000 2.598 21 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.225 21 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.225 21 G C 0.584 175.483 174.900 -0.001 0.000 1.631 21 G CA 0.206 45.306 45.100 0.000 0.000 0.821 21 G HN -0.397 7.787 8.290 0.008 0.110 0.610 22 S N 1.067 116.766 115.700 -0.002 0.000 2.378 22 S HA -0.285 4.179 4.470 -0.010 0.000 0.229 22 S C 0.835 175.429 174.600 -0.009 0.000 1.052 22 S CA 2.187 60.383 58.200 -0.006 0.000 1.084 22 S CB 0.072 63.270 63.200 -0.003 0.000 0.950 22 S HN -0.001 8.307 8.310 -0.002 0.000 0.440 23 A N -1.622 121.198 122.820 -0.000 0.000 4.030 23 A HA -0.251 4.074 4.320 0.007 0.000 0.261 23 A C -1.242 176.328 177.584 -0.023 0.000 0.920 23 A CA 0.688 52.723 52.037 -0.004 0.000 1.304 23 A CB -1.281 17.713 19.000 -0.010 0.000 1.035 23 A HN 0.087 8.242 8.150 0.009 0.000 0.829 24 V N 0.870 120.762 119.914 -0.037 0.000 2.596 24 V HA -0.340 3.696 4.120 -0.140 0.000 0.260 24 V C 0.542 176.590 176.094 -0.076 0.000 0.968 24 V CA 1.126 63.373 62.300 -0.089 0.000 1.172 24 V CB -0.767 31.015 31.823 -0.070 0.000 1.014 24 V HN -0.174 7.878 8.190 -0.024 0.123 0.468 25 I N 6.478 126.982 120.570 -0.110 0.000 2.113 25 I HA -0.353 3.822 4.170 0.008 0.000 0.242 25 I C -0.895 175.275 176.117 0.088 0.000 1.057 25 I CA 2.433 63.719 61.300 -0.024 0.000 1.314 25 I CB 0.467 38.478 38.000 0.019 0.000 1.022 25 I HN 0.057 8.187 8.210 -0.134 0.000 0.408 26 W N -7.212 114.131 121.300 0.072 0.000 3.047 26 W HA 0.701 5.601 4.660 0.144 -0.153 0.341 26 W C -2.662 173.916 176.519 0.099 0.000 1.225 26 W CA -2.120 55.289 57.345 0.106 0.000 1.150 26 W CB 3.428 32.948 29.460 0.099 0.000 1.470 26 W HN -0.748 7.038 8.180 -0.656 0.000 0.578 27 V N -4.690 115.626 119.914 0.669 0.000 2.760 27 V HA 0.459 4.777 4.120 0.329 0.000 0.309 27 V C -1.349 175.066 176.094 0.535 0.000 1.077 27 V CA -2.370 60.239 62.300 0.516 0.000 0.910 27 V CB 2.583 34.630 31.823 0.373 0.000 1.008 27 V HN -0.235 8.375 8.190 0.701 0.000 0.424 28 T N 0.019 114.822 114.554 0.415 0.000 2.876 28 T HA 0.689 4.926 4.350 -0.464 -0.166 0.289 28 T C -0.548 174.153 174.700 0.002 0.000 1.014 28 T CA -2.048 60.022 62.100 -0.050 0.000 0.986 28 T CB 3.279 72.128 68.868 -0.033 0.000 1.021 28 T HN -0.268 8.245 8.240 0.455 0.000 0.458 29 F N -0.630 119.391 119.950 0.118 0.000 2.598 29 F HA 0.555 5.215 4.527 0.044 -0.107 0.327 29 F C -1.851 173.900 175.800 -0.081 0.000 1.057 29 F CA -2.380 55.646 58.000 0.043 0.000 0.957 29 F CB 3.320 42.357 39.000 0.061 0.000 1.278 29 F HN -0.066 7.372 8.300 -1.436 0.000 0.484 30 R N -3.024 117.509 120.500 0.056 0.000 2.725 30 R HA 0.445 4.558 4.340 -0.378 0.000 0.277 30 R C -1.229 175.008 176.300 -0.105 0.000 0.987 30 R CA -1.844 54.175 56.100 -0.135 0.000 0.901 30 R CB 3.516 33.814 30.300 -0.002 0.000 1.207 30 R HN -0.156 8.202 8.270 0.146 0.000 0.463 31 Y N 1.118 121.491 120.300 0.121 0.000 2.828 31 Y HA -0.115 4.665 4.550 0.143 -0.143 0.364 31 Y C 0.068 176.018 175.900 0.083 0.000 1.277 31 Y CA 0.213 58.381 58.100 0.113 0.000 1.713 31 Y CB -1.720 36.792 38.460 0.087 0.000 1.278 31 Y HN 0.641 8.612 8.280 -0.514 0.000 0.502 32 D N 2.422 122.926 120.400 0.174 0.000 2.411 32 D HA 0.031 4.745 4.640 0.124 0.000 0.225 32 D C 0.970 177.338 176.300 0.115 0.000 1.156 32 D CA -0.817 53.258 54.000 0.125 0.000 0.874 32 D CB -1.138 39.716 40.800 0.091 0.000 1.034 32 D HN -0.058 8.400 8.370 0.147 0.000 0.502 33 G N 5.682 114.547 108.800 0.108 0.000 2.557 33 G HA2 -0.427 3.575 3.960 0.069 0.000 0.292 33 G HA3 -0.427 3.575 3.960 0.070 0.000 0.292 33 G C -1.213 173.745 174.900 0.096 0.000 1.162 33 G CA 0.792 45.941 45.100 0.083 0.000 0.964 33 G HN -0.126 8.232 8.290 0.112 0.000 0.541 34 A N 5.379 128.249 122.820 0.083 0.000 2.610 34 A HA 0.239 4.614 4.320 0.093 0.000 0.286 34 A C -1.815 175.830 177.584 0.102 0.000 1.306 34 A CA -0.306 51.783 52.037 0.085 0.000 0.942 34 A CB 1.116 20.150 19.000 0.057 0.000 1.112 34 A HN 0.191 8.383 8.150 0.070 0.000 0.527 35 T N -0.496 114.131 114.554 0.122 0.000 2.894 35 T HA 0.588 5.208 4.350 0.111 -0.203 0.309 35 T C -2.040 172.740 174.700 0.134 0.000 1.208 35 T CA -0.709 61.458 62.100 0.111 0.000 1.016 35 T CB 3.792 72.700 68.868 0.067 0.000 1.192 35 T HN -0.647 7.598 8.240 0.131 0.073 0.491 36 I N 4.712 125.349 120.570 0.111 0.000 2.306 36 I HA 0.142 4.354 4.170 0.071 0.000 0.288 36 I C -1.653 174.481 176.117 0.029 0.000 1.036 36 I CA -0.640 60.709 61.300 0.082 0.000 1.221 36 I CB -0.496 37.569 38.000 0.109 0.000 1.385 36 I HN 0.041 8.306 8.210 0.091 0.000 0.472 37 V N 3.130 123.084 119.914 0.065 0.000 3.007 37 V HA 0.718 4.812 4.120 -0.043 0.000 0.311 37 V C -2.267 173.910 176.094 0.138 0.000 1.120 37 V CA -4.520 57.804 62.300 0.041 0.000 0.980 37 V CB 2.938 34.781 31.823 0.034 0.000 1.033 37 V HN 0.383 8.880 8.190 0.089 -0.254 0.429 38 P HA -0.337 4.317 4.420 0.391 0.000 0.264 38 P C -1.087 176.312 177.300 0.166 0.000 1.156 38 P CA 1.154 64.387 63.100 0.223 0.000 0.756 38 P CB -0.068 31.712 31.700 0.134 0.000 0.764 39 G N 2.006 110.906 108.800 0.167 0.000 2.532 39 G HA2 0.065 4.077 3.960 0.088 0.000 0.198 39 G HA3 0.065 4.080 3.960 0.092 0.000 0.198 39 G C -1.169 173.780 174.900 0.082 0.000 1.301 39 G CA 0.305 45.467 45.100 0.103 0.000 0.651 39 G HN 0.196 8.614 8.290 0.213 0.000 0.972 40 D N -0.791 119.670 120.400 0.102 0.000 2.744 40 D HA 0.434 5.094 4.640 0.034 0.000 0.304 40 D C -1.917 174.430 176.300 0.077 0.000 1.179 40 D CA -0.642 53.402 54.000 0.073 0.000 1.024 40 D CB 3.921 44.771 40.800 0.084 0.000 1.453 40 D HN -0.339 8.115 8.370 0.140 0.000 0.529 41 Q N -2.022 117.713 119.800 -0.109 0.000 2.832 41 Q HA 0.301 4.467 4.340 -0.291 0.000 0.331 41 Q C -1.544 173.613 176.000 -1.405 0.000 0.833 41 Q CA -1.745 53.774 55.803 -0.473 0.000 0.794 41 Q CB 2.455 31.024 28.738 -0.282 0.000 1.387 41 Q HN -0.147 8.188 8.270 -0.181 -0.174 0.508 42 G N -3.167 104.694 108.800 -1.566 0.000 2.733 42 G HA2 0.315 3.917 3.960 -0.596 0.000 0.297 42 G HA3 0.315 2.805 3.960 -2.450 0.000 0.297 42 G C -2.046 172.415 174.900 -0.732 0.000 1.452 42 G CA 0.516 44.772 45.100 -1.406 0.000 0.940 42 G HN -0.404 7.233 8.290 -1.088 0.000 0.547 43 A N 1.571 124.253 122.820 -0.230 0.000 2.431 43 A HA 0.373 4.584 4.320 -0.182 0.000 0.239 43 A C -1.512 176.046 177.584 -0.043 0.000 1.230 43 A CA -0.436 51.520 52.037 -0.134 0.000 0.928 43 A CB 1.512 20.477 19.000 -0.058 0.000 1.006 43 A HN 0.586 8.748 8.150 0.020 0.000 0.520 44 D N -5.094 115.325 120.400 0.031 0.000 2.692 44 D HA 0.099 4.842 4.640 0.171 0.000 0.303 44 D C -1.477 175.079 176.300 0.426 0.000 1.278 44 D CA -0.567 53.544 54.000 0.185 0.000 0.852 44 D CB 2.629 43.513 40.800 0.139 0.000 1.375 44 D HN -0.902 7.415 8.370 0.010 0.059 0.453 45 Y N -0.143 120.357 120.300 0.333 0.000 2.184 45 Y HA -0.234 4.747 4.550 0.718 0.000 0.290 45 Y C 1.184 177.376 175.900 0.487 0.000 1.129 45 Y CA 3.448 61.869 58.100 0.535 0.000 1.144 45 Y CB 0.559 39.283 38.460 0.439 0.000 0.995 45 Y HN 0.302 8.877 8.280 0.493 0.000 0.513 46 Q N -3.357 116.657 119.800 0.357 0.000 2.290 46 Q HA -0.489 3.852 4.340 0.002 0.000 0.211 46 Q C 2.295 178.301 176.000 0.010 0.000 0.991 46 Q CA 2.904 58.759 55.803 0.088 0.000 0.893 46 Q CB -1.190 27.585 28.738 0.062 0.000 0.913 46 Q HN 0.453 8.953 8.270 0.382 0.000 0.428 47 H N 0.209 119.322 119.070 0.072 0.000 2.326 47 H HA -0.303 4.252 4.556 -0.002 0.000 0.301 47 H C 1.899 177.285 175.328 0.097 0.000 1.081 47 H CA 1.985 58.085 56.048 0.087 0.000 1.334 47 H CB 0.350 30.193 29.762 0.135 0.000 1.385 47 H HN -0.803 7.641 8.280 0.335 0.037 0.504 48 F N -2.321 117.817 119.950 0.313 0.000 2.214 48 F HA -0.411 3.987 4.527 -0.215 0.000 0.302 48 F C 0.890 176.562 175.800 -0.213 0.000 1.063 48 F CA 2.403 60.301 58.000 -0.169 0.000 1.319 48 F CB -1.209 37.393 39.000 -0.664 0.000 1.046 48 F HN -0.001 8.605 8.300 0.643 0.080 0.505 49 I N -2.024 117.828 120.570 -1.197 0.000 2.277 49 I HA -0.363 3.108 4.170 -1.165 0.000 0.243 49 I C 0.704 176.596 176.117 -0.375 0.000 1.094 49 I CA 2.461 63.165 61.300 -0.993 0.000 1.393 49 I CB -0.433 37.068 38.000 -0.831 0.000 1.078 49 I HN -0.793 6.691 8.210 -0.948 0.157 0.417 50 Q N -2.188 117.511 119.800 -0.168 0.000 2.415 50 Q HA -0.178 4.116 4.340 -0.076 0.000 0.206 50 Q C 0.768 176.785 176.000 0.028 0.000 0.946 50 Q CA 1.103 56.886 55.803 -0.033 0.000 0.951 50 Q CB 0.244 28.997 28.738 0.025 0.000 1.026 50 Q HN -0.255 7.854 8.270 -0.128 0.084 0.510 51 Q N -3.060 116.719 119.800 -0.035 0.000 2.322 51 Q HA 0.164 4.493 4.340 -0.019 0.000 0.250 51 Q C -0.203 175.661 176.000 -0.225 0.000 0.853 51 Q CA -0.148 55.618 55.803 -0.061 0.000 0.951 51 Q CB 2.844 31.594 28.738 0.020 0.000 1.114 51 Q HN -0.333 7.692 8.270 -0.126 0.170 0.523 52 C N 0.899 120.013 119.300 -0.311 0.000 2.662 52 C HA -0.072 3.844 4.460 -0.907 0.000 0.420 52 C C -0.900 173.918 174.990 -0.287 0.000 1.314 52 C CA -1.061 57.635 59.018 -0.537 0.000 1.963 52 C CB 1.083 28.551 27.740 -0.454 0.000 2.686 52 C HN -0.255 7.618 8.230 -0.285 0.186 0.609 53 T N 0.832 115.277 114.554 -0.182 0.000 3.548 53 T HA 0.214 4.644 4.350 0.133 0.000 0.329 53 T C -0.458 174.595 174.700 0.589 0.000 0.960 53 T CA -1.256 60.959 62.100 0.192 0.000 1.041 53 T CB 2.857 71.797 68.868 0.119 0.000 1.065 53 T HN -0.527 7.368 8.240 -0.575 0.000 0.459 54 D N 3.562 124.240 120.400 0.464 0.000 2.403 54 D HA -0.266 4.525 4.640 0.252 0.000 0.227 54 D C -0.105 176.268 176.300 0.121 0.000 0.995 54 D CA 1.399 55.567 54.000 0.280 0.000 0.928 54 D CB -0.363 40.523 40.800 0.142 0.000 0.887 54 D HN 0.575 9.139 8.370 0.324 0.000 0.529 55 D N -3.105 117.393 120.400 0.164 0.000 2.462 55 D HA 0.099 4.763 4.640 0.040 0.000 0.221 55 D C -1.152 175.214 176.300 0.110 0.000 1.173 55 D CA -0.005 54.048 54.000 0.088 0.000 0.831 55 D CB 0.305 41.147 40.800 0.070 0.000 1.001 55 D HN -0.221 8.166 8.370 0.222 0.117 0.499 56 V N -1.444 118.587 119.914 0.196 0.000 3.181 56 V HA 0.247 4.440 4.120 0.122 0.000 0.308 56 V C -2.765 173.463 176.094 0.224 0.000 1.214 56 V CA -2.960 59.459 62.300 0.198 0.000 1.053 56 V CB 3.552 35.499 31.823 0.207 0.000 1.069 56 V HN -0.253 8.041 8.190 0.297 0.074 0.441 57 R N 0.580 121.185 120.500 0.174 0.000 2.621 57 R HA 0.709 5.280 4.340 0.083 -0.181 0.284 57 R C -2.056 174.251 176.300 0.012 0.000 0.998 57 R CA -1.577 54.583 56.100 0.099 0.000 0.895 57 R CB 2.190 32.510 30.300 0.034 0.000 1.195 57 R HN 0.118 8.480 8.270 0.153 0.000 0.450 58 L N -4.578 116.557 121.223 -0.147 0.000 3.020 58 L HA 0.497 4.412 4.340 -0.801 -0.056 0.273 58 L C -2.492 173.973 176.870 -0.674 0.000 1.018 58 L CA -0.031 54.500 54.840 -0.515 0.000 0.950 58 L CB 2.188 44.080 42.059 -0.279 0.000 1.510 58 L HN 0.209 8.431 8.230 -0.015 0.000 0.404 59 F N -2.109 117.613 119.950 -0.380 0.000 2.440 59 F HA 0.792 5.359 4.527 -0.158 -0.134 0.328 59 F C -0.258 175.289 175.800 -0.422 0.000 1.070 59 F CA -1.846 55.944 58.000 -0.350 0.000 1.011 59 F CB 2.615 41.396 39.000 -0.365 0.000 1.226 59 F HN -0.462 7.351 8.300 -0.812 0.000 0.491 60 A N -1.838 120.931 122.820 -0.084 0.000 2.413 60 A HA 0.490 4.721 4.320 -0.149 0.000 0.307 60 A C -2.087 175.532 177.584 0.059 0.000 1.087 60 A CA -1.887 50.071 52.037 -0.133 0.000 0.750 60 A CB 3.870 22.677 19.000 -0.322 0.000 1.296 60 A HN 1.149 9.181 8.150 0.011 0.125 0.423 61 F N 2.487 122.507 119.950 0.117 0.000 3.034 61 F HA 0.578 5.400 4.527 0.196 -0.178 0.371 61 F C -2.030 173.921 175.800 0.251 0.000 1.233 61 F CA -1.486 56.639 58.000 0.208 0.000 1.134 61 F CB 2.611 41.746 39.000 0.225 0.000 1.495 61 F HN 0.281 8.801 8.300 0.367 0.000 0.563 62 V N 1.236 121.391 119.914 0.402 0.000 2.864 62 V HA 0.702 5.159 4.120 0.197 -0.218 0.314 62 V C -2.423 173.414 176.094 -0.429 0.000 1.073 62 V CA -4.094 58.219 62.300 0.021 0.000 0.956 62 V CB 3.837 35.577 31.823 -0.137 0.000 1.023 62 V HN -0.372 8.027 8.190 0.348 0.000 0.435 63 R N 5.568 125.703 120.500 -0.609 0.000 2.202 63 R HA 0.223 4.046 4.340 -1.072 -0.126 0.334 63 R C -1.077 174.817 176.300 -0.676 0.000 1.036 63 R CA -0.478 55.074 56.100 -0.913 0.000 0.878 63 R CB 0.442 30.126 30.300 -1.026 0.000 1.067 63 R HN 0.150 8.190 8.270 -0.383 0.000 0.457 64 F N 6.650 126.496 119.950 -0.173 0.000 2.403 64 F HA 0.203 4.668 4.527 -0.104 0.000 0.326 64 F C -0.047 175.703 175.800 -0.084 0.000 1.081 64 F CA -1.307 56.631 58.000 -0.103 0.000 1.041 64 F CB 2.264 41.218 39.000 -0.077 0.000 1.234 64 F HN -0.099 8.108 8.300 -0.155 0.000 0.503 65 T N 1.559 116.197 114.554 0.140 0.000 2.913 65 T HA 0.078 4.457 4.350 0.049 0.000 0.297 65 T C 0.501 175.242 174.700 0.069 0.000 1.029 65 T CA 1.195 63.336 62.100 0.069 0.000 1.104 65 T CB 1.332 70.226 68.868 0.044 0.000 0.964 65 T HN 0.248 8.595 8.240 0.178 0.000 0.532 66 T N 3.408 117.995 114.554 0.054 0.000 3.000 66 T HA 0.058 4.430 4.350 0.037 0.000 0.248 66 T C 0.972 175.687 174.700 0.025 0.000 1.034 66 T CA 0.541 62.666 62.100 0.043 0.000 1.060 66 T CB 0.653 69.554 68.868 0.055 0.000 0.983 66 T HN 0.146 8.417 8.240 0.052 0.000 0.482 67 G N 1.363 110.179 108.800 0.026 0.000 2.395 67 G HA2 -0.282 3.689 3.960 0.019 0.000 0.300 67 G HA3 -0.282 3.685 3.960 0.012 0.000 0.300 67 G C -1.388 173.521 174.900 0.015 0.000 0.998 67 G CA 0.901 46.012 45.100 0.018 0.000 1.046 67 G HN 0.048 8.357 8.290 0.032 0.000 0.513 68 D N -2.347 118.066 120.400 0.020 0.000 2.059 68 D HA -0.064 4.584 4.640 0.014 0.000 0.066 68 D C -0.842 175.471 176.300 0.022 0.000 1.479 68 D CA 0.592 54.602 54.000 0.017 0.000 1.002 68 D CB 0.648 41.456 40.800 0.013 0.000 2.934 68 D HN -0.045 8.341 8.370 0.026 -0.000 0.201 69 A N 3.041 125.877 122.820 0.027 0.000 2.507 69 A HA -0.047 4.288 4.320 0.026 0.000 0.281 69 A C 1.137 178.743 177.584 0.036 0.000 1.154 69 A CA 0.677 52.733 52.037 0.032 0.000 0.828 69 A CB -0.518 18.506 19.000 0.040 0.000 1.069 69 A HN 0.045 8.212 8.150 0.028 0.000 0.522 70 M N 0.851 120.468 119.600 0.029 0.000 2.617 70 M HA -0.268 4.230 4.480 0.031 0.000 0.258 70 M C -0.100 176.222 176.300 0.037 0.000 1.067 70 M CA 1.444 56.763 55.300 0.030 0.000 1.057 70 M CB -0.568 32.046 32.600 0.023 0.000 1.397 70 M HN 0.046 8.350 8.290 0.024 0.000 0.499 71 S N 2.530 118.255 115.700 0.042 0.000 2.519 71 S HA -0.125 4.369 4.470 0.040 0.000 0.310 71 S C -0.161 174.480 174.600 0.068 0.000 1.201 71 S CA 2.091 60.321 58.200 0.050 0.000 1.179 71 S CB -0.768 62.464 63.200 0.055 0.000 1.104 71 S HN -0.210 8.006 8.310 0.040 0.118 0.527 72 K N 1.463 121.899 120.400 0.060 0.000 3.377 72 K HA -0.474 3.882 4.320 0.060 0.000 0.314 72 K C -1.403 175.245 176.600 0.081 0.000 1.246 72 K CA 1.162 57.495 56.287 0.075 0.000 0.961 72 K CB -1.274 31.290 32.500 0.107 0.000 1.233 72 K HN 0.341 8.618 8.250 0.046 0.000 0.428 73 R N -2.488 118.053 120.500 0.067 0.000 2.939 73 R HA -0.448 4.055 4.340 0.053 -0.130 0.255 73 R C -0.808 175.535 176.300 0.071 0.000 0.882 73 R CA 1.079 57.214 56.100 0.059 0.000 0.658 73 R CB -1.869 28.458 30.300 0.044 0.000 1.447 73 R HN -0.562 7.572 8.270 0.060 0.172 0.506 74 S N -3.866 111.887 115.700 0.089 0.000 2.798 74 S HA 0.020 4.607 4.470 0.062 -0.080 0.291 74 S C -1.949 172.734 174.600 0.138 0.000 0.894 74 S CA -0.345 57.907 58.200 0.087 0.000 0.838 74 S CB 2.163 65.408 63.200 0.076 0.000 1.047 74 S HN -0.340 8.026 8.310 0.094 0.000 0.482 75 K N 2.546 123.014 120.400 0.114 0.000 2.185 75 K HA 0.335 4.798 4.320 0.238 0.000 0.240 75 K C -1.920 174.787 176.600 0.177 0.000 0.983 75 K CA -2.217 54.186 56.287 0.194 0.000 0.873 75 K CB 2.815 35.426 32.500 0.186 0.000 1.118 75 K HN 0.945 9.125 8.250 0.079 0.118 0.441 76 F N -0.317 119.812 119.950 0.299 0.000 2.536 76 F HA 0.155 4.945 4.527 0.438 0.000 0.322 76 F C -1.851 174.293 175.800 0.574 0.000 1.144 76 F CA -0.590 57.688 58.000 0.464 0.000 0.924 76 F CB 4.049 43.352 39.000 0.506 0.000 1.181 76 F HN 0.172 8.741 8.300 0.448 0.000 0.438 77 A N 3.889 127.162 122.820 0.755 0.000 2.556 77 A HA 0.807 5.618 4.320 0.599 -0.131 0.294 77 A C -2.929 174.716 177.584 0.102 0.000 1.091 77 A CA -1.851 50.499 52.037 0.522 0.000 0.704 77 A CB 4.207 23.493 19.000 0.477 0.000 1.300 77 A HN 0.074 8.626 8.150 0.671 0.000 0.406 78 L N -0.309 120.775 121.223 -0.232 0.000 2.330 78 L HA 0.967 4.949 4.340 -0.854 -0.154 0.271 78 L C -2.012 174.808 176.870 -0.084 0.000 1.013 78 L CA -1.429 53.041 54.840 -0.617 0.000 0.816 78 L CB 4.354 45.869 42.059 -0.906 0.000 1.287 78 L HN -0.239 8.001 8.230 0.016 0.000 0.435 79 I N 3.795 124.355 120.570 -0.016 0.000 2.608 79 I HA 0.717 5.227 4.170 0.193 -0.224 0.295 79 I C -1.154 175.048 176.117 0.141 0.000 1.049 79 I CA -2.134 59.239 61.300 0.121 0.000 1.063 79 I CB 5.078 43.150 38.000 0.120 0.000 1.248 79 I HN 1.285 9.315 8.210 -0.084 0.130 0.424 80 T N 7.357 122.027 114.554 0.194 0.000 2.824 80 T HA 0.319 4.808 4.350 0.232 0.000 0.280 80 T C -1.734 173.065 174.700 0.164 0.000 0.995 80 T CA -0.331 61.889 62.100 0.200 0.000 1.009 80 T CB 1.089 70.093 68.868 0.227 0.000 0.955 80 T HN 0.033 8.396 8.240 0.206 0.000 0.452 81 W N 7.531 128.725 121.300 -0.176 0.000 2.318 81 W HA 0.291 4.883 4.660 -0.114 0.000 0.315 81 W C -2.661 173.772 176.519 -0.144 0.000 1.033 81 W CA -1.606 55.643 57.345 -0.161 0.000 1.275 81 W CB 2.085 31.422 29.460 -0.205 0.000 1.250 81 W HN 0.904 8.972 8.180 -0.034 0.092 0.421 82 I N 9.055 129.204 120.570 -0.703 0.000 2.361 82 I HA 0.271 4.202 4.170 -0.398 0.000 0.282 82 I C -0.519 175.099 176.117 -0.832 0.000 1.075 82 I CA -2.989 57.964 61.300 -0.579 0.000 1.205 82 I CB -1.316 36.479 38.000 -0.343 0.000 1.406 82 I HN -0.329 7.460 8.210 -0.702 0.000 0.481 83 G N 5.126 113.482 108.800 -0.739 0.000 2.630 83 G HA2 -0.112 3.444 3.960 -0.676 0.000 0.236 83 G HA3 -0.112 3.911 3.960 -0.216 -0.193 0.236 83 G C -1.232 173.490 174.900 -0.298 0.000 1.248 83 G CA -0.098 44.710 45.100 -0.488 0.000 0.844 83 G HN -0.189 7.769 8.290 -0.553 0.000 0.588 84 E N 1.209 121.287 120.200 -0.204 0.000 2.542 84 E HA 0.161 4.420 4.350 -0.151 0.000 0.224 84 E C -1.444 175.110 176.600 -0.076 0.000 1.110 84 E CA 0.098 56.416 56.400 -0.138 0.000 1.350 84 E CB 0.401 30.027 29.700 -0.122 0.000 1.302 84 E HN 0.478 8.619 8.360 -0.168 0.118 0.435 85 D N -2.944 117.419 120.400 -0.062 0.000 2.742 85 D HA 0.053 4.674 4.640 -0.032 0.000 0.302 85 D C -0.947 175.340 176.300 -0.023 0.000 1.588 85 D CA 0.137 54.119 54.000 -0.030 0.000 0.873 85 D CB 0.465 41.261 40.800 -0.007 0.000 1.418 85 D HN -0.134 8.112 8.370 -0.078 0.077 0.420 86 V N -0.797 119.094 119.914 -0.038 0.000 2.997 86 V HA 0.149 4.266 4.120 -0.006 0.000 0.311 86 V C 0.461 176.534 176.094 -0.035 0.000 1.066 86 V CA -0.589 61.695 62.300 -0.026 0.000 1.039 86 V CB 0.727 32.530 31.823 -0.033 0.000 1.081 86 V HN -0.545 7.608 8.190 -0.061 0.000 0.467 87 S N 1.926 117.610 115.700 -0.028 0.000 2.596 87 S HA -0.057 4.397 4.470 -0.028 0.000 0.260 87 S C 0.766 175.336 174.600 -0.051 0.000 1.336 87 S CA -0.160 58.021 58.200 -0.032 0.000 0.993 87 S CB 0.928 64.115 63.200 -0.022 0.000 0.923 87 S HN -0.056 8.244 8.310 -0.016 0.000 0.567 88 G N -1.512 107.259 108.800 -0.048 0.000 2.623 88 G HA2 -0.008 3.913 3.960 -0.066 0.000 0.214 88 G HA3 -0.008 3.924 3.960 -0.047 0.000 0.214 88 G C 1.386 176.246 174.900 -0.067 0.000 1.138 88 G CA 0.586 45.652 45.100 -0.057 0.000 0.794 88 G HN 0.223 8.491 8.290 -0.037 0.000 0.535 89 L N 0.718 121.905 121.223 -0.060 0.000 1.937 89 L HA -0.382 3.925 4.340 -0.055 0.000 0.213 89 L C 1.750 178.552 176.870 -0.113 0.000 1.077 89 L CA 2.838 57.639 54.840 -0.065 0.000 0.758 89 L CB 0.126 42.159 42.059 -0.043 0.000 0.888 89 L HN -0.305 7.856 8.230 -0.049 0.040 0.433 90 Q N -4.137 115.576 119.800 -0.145 0.000 2.248 90 Q HA -0.458 3.683 4.340 -0.332 0.000 0.208 90 Q C 2.225 178.004 176.000 -0.368 0.000 0.984 90 Q CA 2.685 58.301 55.803 -0.313 0.000 0.875 90 Q CB -0.673 27.881 28.738 -0.306 0.000 0.910 90 Q HN 0.113 8.322 8.270 -0.101 0.000 0.433 91 R N -0.263 120.106 120.500 -0.220 0.000 2.097 91 R HA -0.309 3.916 4.340 -0.191 0.000 0.236 91 R C 1.850 178.060 176.300 -0.150 0.000 1.135 91 R CA 2.889 58.885 56.100 -0.174 0.000 0.934 91 R CB -0.856 29.377 30.300 -0.112 0.000 0.846 91 R HN -0.316 7.734 8.270 -0.163 0.122 0.431 92 A N -2.638 120.113 122.820 -0.114 0.000 2.070 92 A HA -0.201 4.084 4.320 -0.058 0.000 0.220 92 A C 2.190 179.724 177.584 -0.083 0.000 1.159 92 A CA 2.702 54.693 52.037 -0.077 0.000 0.656 92 A CB -0.924 18.043 19.000 -0.055 0.000 0.800 92 A HN -0.331 7.755 8.150 -0.107 0.000 0.453 93 K N -1.273 119.038 120.400 -0.149 0.000 2.031 93 K HA -0.167 4.124 4.320 -0.048 0.000 0.205 93 K C 2.045 178.582 176.600 -0.105 0.000 1.049 93 K CA 2.591 58.797 56.287 -0.136 0.000 0.939 93 K CB -0.225 32.143 32.500 -0.220 0.000 0.717 93 K HN -0.624 7.352 8.250 -0.196 0.157 0.438 94 T N 1.888 116.271 114.554 -0.286 0.000 2.653 94 T HA -0.394 4.211 4.350 0.426 0.000 0.268 94 T C 2.304 177.118 174.700 0.189 0.000 1.035 94 T CA 5.295 67.431 62.100 0.060 0.000 1.154 94 T CB -0.527 68.339 68.868 -0.004 0.000 0.862 94 T HN 0.401 8.240 8.240 -0.487 0.108 0.441 95 G N 0.213 109.054 108.800 0.068 0.000 2.514 95 G HA2 -0.381 3.633 3.960 0.090 0.000 0.217 95 G HA3 -0.381 3.599 3.960 0.033 0.000 0.217 95 G C 0.818 175.765 174.900 0.077 0.000 1.198 95 G CA 2.427 47.569 45.100 0.070 0.000 0.780 95 G HN -0.521 7.766 8.290 -0.005 0.001 0.565 96 T N 3.538 118.128 114.554 0.059 0.000 2.708 96 T HA -0.310 4.064 4.350 0.041 0.000 0.266 96 T C 2.098 176.848 174.700 0.085 0.000 1.037 96 T CA 4.533 66.666 62.100 0.056 0.000 1.146 96 T CB -0.461 68.432 68.868 0.040 0.000 0.865 96 T HN -0.731 7.531 8.240 0.037 0.000 0.435 97 D N 0.927 121.416 120.400 0.148 0.000 2.123 97 D HA -0.164 4.546 4.640 0.118 0.000 0.200 97 D C 1.830 178.210 176.300 0.133 0.000 0.976 97 D CA 2.732 56.843 54.000 0.186 0.000 0.831 97 D CB -0.486 40.533 40.800 0.365 0.000 0.974 97 D HN 0.364 8.720 8.370 0.158 0.108 0.469 98 K N -1.160 119.371 120.400 0.217 0.000 2.218 98 K HA -0.308 3.763 4.320 -0.415 0.000 0.205 98 K C 2.094 178.645 176.600 -0.082 0.000 1.046 98 K CA 2.990 59.275 56.287 -0.003 0.000 0.933 98 K CB -0.688 31.989 32.500 0.295 0.000 0.728 98 K HN 0.426 8.752 8.250 0.341 0.129 0.454 99 T N -0.093 114.460 114.554 -0.002 0.000 2.985 99 T HA -0.167 4.162 4.350 -0.035 0.000 0.266 99 T C 1.270 175.946 174.700 -0.041 0.000 1.076 99 T CA 3.966 66.054 62.100 -0.021 0.000 1.135 99 T CB -0.231 68.641 68.868 0.007 0.000 0.890 99 T HN -0.849 7.288 8.240 0.049 0.133 0.480 100 L N 1.236 122.440 121.223 -0.032 0.000 1.988 100 L HA -0.284 4.040 4.340 -0.026 0.000 0.207 100 L C 1.108 177.930 176.870 -0.079 0.000 1.071 100 L CA 3.519 58.337 54.840 -0.037 0.000 0.744 100 L CB -0.122 41.931 42.059 -0.010 0.000 0.893 100 L HN -0.254 7.812 8.230 -0.007 0.159 0.433 101 V N -2.353 117.485 119.914 -0.125 0.000 2.594 101 V HA -0.430 3.611 4.120 -0.132 0.000 0.253 101 V C 1.077 177.059 176.094 -0.188 0.000 1.069 101 V CA 3.466 65.665 62.300 -0.168 0.000 1.082 101 V CB -0.115 31.566 31.823 -0.236 0.000 0.680 101 V HN -0.481 7.634 8.190 -0.124 0.000 0.469 102 K N -0.914 119.366 120.400 -0.199 0.000 2.097 102 K HA -0.236 3.923 4.320 -0.268 0.000 0.205 102 K C 2.033 178.552 176.600 -0.135 0.000 1.050 102 K CA 2.723 58.893 56.287 -0.194 0.000 0.938 102 K CB -0.080 32.334 32.500 -0.143 0.000 0.718 102 K HN -0.692 7.418 8.250 -0.192 0.024 0.442 103 E N -1.676 118.474 120.200 -0.084 0.000 2.268 103 E HA -0.202 4.130 4.350 -0.029 0.000 0.195 103 E C 1.239 177.814 176.600 -0.042 0.000 0.995 103 E CA 2.251 58.624 56.400 -0.045 0.000 0.836 103 E CB 0.039 29.723 29.700 -0.027 0.000 0.763 103 E HN -0.593 7.629 8.360 -0.083 0.089 0.491 104 V N -1.185 118.693 119.914 -0.060 0.000 3.350 104 V HA -0.053 4.061 4.120 -0.011 0.000 0.354 104 V C -1.060 175.029 176.094 -0.009 0.000 1.257 104 V CA -0.139 62.144 62.300 -0.029 0.000 1.323 104 V CB -0.351 31.451 31.823 -0.034 0.000 1.201 104 V HN -0.825 7.167 8.190 -0.083 0.148 0.447 105 V N 1.178 121.053 119.914 -0.063 0.000 2.407 105 V HA -0.037 4.105 4.120 0.037 0.000 0.278 105 V C -1.138 175.003 176.094 0.079 0.000 1.037 105 V CA -0.363 61.876 62.300 -0.102 0.000 0.900 105 V CB 0.346 31.818 31.823 -0.585 0.000 0.983 105 V HN -0.809 7.214 8.190 -0.078 0.119 0.459 106 Q N 4.259 124.198 119.800 0.232 0.000 1.950 106 Q HA 0.237 4.688 4.340 0.184 0.000 0.207 106 Q C -1.521 174.520 176.000 0.069 0.000 0.813 106 Q CA -0.658 55.231 55.803 0.143 0.000 0.989 106 Q CB 0.731 29.497 28.738 0.047 0.000 1.241 106 Q HN 0.237 8.805 8.270 0.496 0.000 0.418 107 N N -0.925 117.869 118.700 0.158 0.000 2.545 107 N HA 0.119 4.795 4.740 -0.106 0.000 0.283 107 N C -2.090 173.598 175.510 0.297 0.000 1.596 107 N CA 0.411 53.365 53.050 -0.160 0.000 0.862 107 N CB 1.177 39.030 38.487 -1.057 0.000 1.422 107 N HN 0.327 9.035 8.380 0.545 0.000 0.489 108 F N -2.721 117.414 119.950 0.308 0.000 3.049 108 F HA 0.595 5.405 4.527 0.471 0.000 0.329 108 F C -1.996 173.967 175.800 0.272 0.000 1.208 108 F CA -2.107 56.154 58.000 0.435 0.000 0.956 108 F CB 0.788 40.186 39.000 0.663 0.000 1.469 108 F HN -0.815 8.062 8.300 0.961 0.000 0.516 109 A N -1.360 121.137 122.820 -0.538 0.000 1.995 109 A HA 0.221 4.268 4.320 -0.456 0.000 0.200 109 A C -0.907 175.950 177.584 -1.213 0.000 1.566 109 A CA 0.300 51.943 52.037 -0.657 0.000 0.895 109 A CB 2.514 21.397 19.000 -0.194 0.000 1.046 109 A HN 0.402 8.430 8.150 -0.203 0.000 0.523 110 K N -2.974 116.726 120.400 -1.166 0.000 2.575 110 K HA 0.182 4.012 4.320 -0.816 0.000 0.279 110 K C -2.923 173.493 176.600 -0.306 0.000 0.969 110 K CA -0.784 55.034 56.287 -0.782 0.000 0.868 110 K CB 3.737 35.898 32.500 -0.565 0.000 1.457 110 K HN -0.415 7.395 8.250 -0.733 0.000 0.426 111 E N 1.660 121.776 120.200 -0.140 0.000 2.227 111 E HA 0.209 4.738 4.350 0.007 -0.175 0.268 111 E C -1.455 174.861 176.600 -0.474 0.000 0.990 111 E CA -1.429 54.907 56.400 -0.106 0.000 0.856 111 E CB 2.117 31.828 29.700 0.019 0.000 1.159 111 E HN 0.013 8.283 8.360 -0.151 0.000 0.401 112 F N 0.304 120.285 119.950 0.052 0.000 2.629 112 F HA 0.128 4.681 4.527 0.044 0.000 0.316 112 F C -1.900 173.952 175.800 0.086 0.000 1.081 112 F CA -1.072 56.959 58.000 0.052 0.000 0.954 112 F CB 4.645 43.657 39.000 0.019 0.000 1.337 112 F HN 0.857 9.108 8.300 0.105 0.111 0.474 113 V N 0.925 121.055 119.914 0.359 0.000 2.864 113 V HA 0.601 4.846 4.120 0.207 0.000 0.314 113 V C -1.365 174.861 176.094 0.219 0.000 1.073 113 V CA -1.595 60.843 62.300 0.229 0.000 0.956 113 V CB 2.575 34.493 31.823 0.158 0.000 1.023 113 V HN 0.192 8.653 8.190 0.452 0.000 0.435 114 I N 3.331 123.992 120.570 0.151 0.000 3.074 114 I HA 0.415 4.632 4.170 0.078 0.000 0.310 114 I C -1.175 174.921 176.117 -0.035 0.000 1.153 114 I CA -1.037 60.325 61.300 0.104 0.000 0.993 114 I CB 3.687 41.807 38.000 0.200 0.000 1.237 114 I HN -0.201 8.087 8.210 0.130 0.000 0.443 115 S N -0.435 115.203 115.700 -0.103 0.000 2.911 115 S HA 0.211 4.402 4.470 -0.464 0.000 0.261 115 S C -1.680 172.765 174.600 -0.259 0.000 1.021 115 S CA -0.202 57.833 58.200 -0.275 0.000 1.222 115 S CB 1.205 64.294 63.200 -0.184 0.000 1.171 115 S HN 0.273 8.545 8.310 -0.065 0.000 0.669 116 D N 0.246 120.629 120.400 -0.029 0.000 2.609 116 D HA 0.157 4.871 4.640 0.123 0.000 0.239 116 D C -0.328 176.193 176.300 0.368 0.000 1.229 116 D CA -0.738 53.339 54.000 0.128 0.000 0.808 116 D CB 2.959 43.759 40.800 0.000 0.000 1.448 116 D HN -0.742 7.657 8.370 0.048 0.000 0.433 117 R N 2.839 123.559 120.500 0.366 0.000 2.115 117 R HA -0.189 4.245 4.340 0.156 0.000 0.226 117 R C 1.550 177.929 176.300 0.130 0.000 1.100 117 R CA 2.975 59.208 56.100 0.221 0.000 0.980 117 R CB 0.129 30.528 30.300 0.165 0.000 0.875 117 R HN 0.459 8.931 8.270 0.336 0.000 0.445 118 K N -1.898 118.542 120.400 0.066 0.000 2.362 118 K HA -0.161 4.193 4.320 0.057 0.000 0.200 118 K C 1.415 177.935 176.600 -0.132 0.000 1.046 118 K CA 2.055 58.343 56.287 0.002 0.000 0.952 118 K CB -0.347 32.140 32.500 -0.021 0.000 0.753 118 K HN -0.568 7.916 8.250 0.074 -0.190 0.466 119 E N -1.152 118.916 120.200 -0.219 0.000 2.489 119 E HA -0.109 3.671 4.350 -0.950 0.000 0.193 119 E C 0.313 176.648 176.600 -0.442 0.000 1.057 119 E CA 0.698 56.718 56.400 -0.633 0.000 0.866 119 E CB -0.253 29.091 29.700 -0.592 0.000 0.916 119 E HN -0.679 7.448 8.360 -0.093 0.177 0.500 120 L N -1.377 119.732 121.223 -0.190 0.000 2.728 120 L HA 0.072 4.344 4.340 -0.113 0.000 0.235 120 L C -0.678 176.122 176.870 -0.118 0.000 1.197 120 L CA -0.619 54.061 54.840 -0.266 0.000 0.992 120 L CB -0.025 41.569 42.059 -0.774 0.000 1.263 120 L HN -0.559 7.405 8.230 -0.118 0.195 0.484 121 E N -0.851 119.384 120.200 0.058 0.000 2.390 121 E HA -0.034 4.475 4.350 0.264 0.000 0.261 121 E C 0.157 176.807 176.600 0.084 0.000 1.076 121 E CA -0.258 56.236 56.400 0.157 0.000 0.905 121 E CB 1.127 30.895 29.700 0.115 0.000 0.984 121 E HN -0.853 7.394 8.360 -0.021 0.100 0.427 122 E N 1.300 121.481 120.200 -0.031 0.000 2.047 122 E HA -0.374 3.708 4.350 -0.446 0.000 0.191 122 E C 1.167 177.632 176.600 -0.225 0.000 0.987 122 E CA 3.456 59.702 56.400 -0.256 0.000 0.799 122 E CB -0.110 29.444 29.700 -0.243 0.000 0.752 122 E HN 0.413 8.798 8.360 0.041 0.000 0.449 123 D N -1.807 118.534 120.400 -0.097 0.000 2.354 123 D HA -0.272 4.294 4.640 -0.123 0.000 0.216 123 D C 1.550 177.798 176.300 -0.086 0.000 0.970 123 D CA 2.125 56.073 54.000 -0.087 0.000 0.905 123 D CB -0.438 40.346 40.800 -0.026 0.000 0.903 123 D HN 0.238 8.581 8.370 -0.045 0.000 0.508 124 F N 0.188 120.008 119.950 -0.216 0.000 2.220 124 F HA -0.032 4.378 4.527 -0.195 0.000 0.290 124 F C 0.490 176.068 175.800 -0.370 0.000 1.080 124 F CA 2.138 59.995 58.000 -0.239 0.000 1.318 124 F CB 1.245 40.128 39.000 -0.196 0.000 1.063 124 F HN -0.945 7.181 8.300 0.041 0.198 0.498 125 I N -0.445 119.596 120.570 -0.881 0.000 2.546 125 I HA -0.355 3.006 4.170 -1.637 -0.174 0.255 125 I C 2.049 177.664 176.117 -0.837 0.000 1.163 125 I CA 2.888 63.497 61.300 -1.152 0.000 1.457 125 I CB -0.274 37.099 38.000 -1.045 0.000 1.092 125 I HN -0.601 7.358 8.210 -0.418 0.000 0.434 126 R N 0.179 120.310 120.500 -0.614 0.000 2.062 126 R HA -0.409 3.726 4.340 -0.341 0.000 0.231 126 R C 1.865 177.984 176.300 -0.302 0.000 1.136 126 R CA 4.419 60.293 56.100 -0.377 0.000 0.948 126 R CB 0.018 30.164 30.300 -0.256 0.000 0.845 126 R HN 0.564 8.471 8.270 -0.563 0.025 0.430 127 S N -2.491 113.029 115.700 -0.299 0.000 2.469 127 S HA -0.229 4.148 4.470 -0.154 0.000 0.238 127 S C 1.981 176.414 174.600 -0.278 0.000 0.998 127 S CA 2.662 60.729 58.200 -0.223 0.000 0.957 127 S CB -0.318 62.781 63.200 -0.169 0.000 0.764 127 S HN -0.517 7.609 8.310 -0.307 0.000 0.514 128 E N 1.762 121.669 120.200 -0.487 0.000 2.112 128 E HA -0.219 3.902 4.350 -0.383 0.000 0.190 128 E C 1.826 178.342 176.600 -0.140 0.000 0.979 128 E CA 2.695 58.771 56.400 -0.540 0.000 0.814 128 E CB -0.016 28.831 29.700 -1.421 0.000 0.762 128 E HN -0.694 7.116 8.360 -0.622 0.176 0.460 129 L N -1.410 119.749 121.223 -0.107 0.000 2.044 129 L HA -0.297 4.165 4.340 0.203 0.000 0.205 129 L C 1.905 178.781 176.870 0.010 0.000 1.075 129 L CA 2.593 57.473 54.840 0.067 0.000 0.747 129 L CB 0.053 42.142 42.059 0.051 0.000 0.903 129 L HN -0.681 7.393 8.230 -0.260 0.000 0.435 130 K N -2.611 117.765 120.400 -0.040 0.000 2.293 130 K HA -0.283 4.028 4.320 -0.016 0.000 0.204 130 K C 1.298 177.887 176.600 -0.017 0.000 1.045 130 K CA 2.392 58.661 56.287 -0.029 0.000 0.933 130 K CB -0.310 32.161 32.500 -0.048 0.000 0.736 130 K HN -0.563 7.638 8.250 -0.081 0.000 0.463 131 K N -2.253 118.138 120.400 -0.016 0.000 1.974 131 K HA -0.242 4.075 4.320 -0.006 0.000 0.211 131 K C 0.410 177.020 176.600 0.017 0.000 1.039 131 K CA 1.517 57.804 56.287 0.001 0.000 0.947 131 K CB 0.237 32.741 32.500 0.005 0.000 0.735 131 K HN -0.665 7.412 8.250 -0.030 0.155 0.441 132 A N -1.296 121.547 122.820 0.038 0.000 2.312 132 A HA -0.224 4.107 4.320 0.017 0.000 0.286 132 A C -0.529 177.062 177.584 0.012 0.000 1.425 132 A CA 1.063 53.111 52.037 0.019 0.000 0.748 132 A CB -1.617 17.384 19.000 0.001 0.000 1.126 132 A HN -0.301 7.891 8.150 0.070 0.000 0.368 133 G N -1.145 107.668 108.800 0.022 0.000 4.775 133 G HA2 -0.104 3.865 3.960 0.015 0.000 0.222 133 G HA3 -0.104 3.866 3.960 0.018 0.000 0.222 133 G C -0.042 174.878 174.900 0.033 0.000 0.974 133 G CA -0.448 44.664 45.100 0.021 0.000 0.614 133 G HN 0.053 8.363 8.290 0.034 0.000 0.427 134 G N -0.282 108.540 108.800 0.038 0.000 2.109 134 G HA2 0.238 4.232 3.960 0.056 0.000 0.249 134 G HA3 0.238 4.230 3.960 0.053 0.000 0.249 134 G C 0.259 175.201 174.900 0.070 0.000 1.126 134 G CA 0.939 46.071 45.100 0.054 0.000 0.923 134 G HN 0.137 8.444 8.290 0.028 0.000 0.439 135 A N 3.775 126.640 122.820 0.074 0.000 2.661 135 A HA 0.171 4.558 4.320 0.112 0.000 0.278 135 A C 0.071 177.720 177.584 0.108 0.000 1.090 135 A CA -0.080 52.011 52.037 0.091 0.000 0.969 135 A CB 0.905 19.940 19.000 0.058 0.000 1.240 135 A HN 0.170 8.359 8.150 0.065 0.000 0.578 136 N N -0.608 118.144 118.700 0.087 0.000 2.635 136 N HA -0.226 4.546 4.740 0.055 0.000 0.191 136 N C 0.989 176.540 175.510 0.070 0.000 1.155 136 N CA 1.014 54.100 53.050 0.060 0.000 0.927 136 N CB -0.621 37.882 38.487 0.028 0.000 0.976 136 N HN 0.534 8.960 8.380 0.077 0.000 0.448 137 Y N 3.557 123.862 120.300 0.009 0.000 2.139 137 Y HA -0.460 4.094 4.550 0.007 0.000 0.282 137 Y C 1.109 177.013 175.900 0.006 0.000 1.179 137 Y CA 3.608 61.712 58.100 0.007 0.000 1.161 137 Y CB -0.092 38.371 38.460 0.006 0.000 0.970 137 Y HN -0.085 8.212 8.280 0.237 0.125 0.511 138 D N -2.537 117.991 120.400 0.213 0.000 2.378 138 D HA -0.195 4.541 4.640 0.160 0.000 0.227 138 D C 0.300 176.638 176.300 0.064 0.000 1.012 138 D CA 1.517 55.595 54.000 0.131 0.000 0.905 138 D CB -0.600 40.255 40.800 0.092 0.000 0.895 138 D HN -0.534 7.948 8.370 0.200 0.008 0.532 139 A N -1.321 121.521 122.820 0.037 0.000 2.307 139 A HA 0.051 4.380 4.320 0.015 0.000 0.218 139 A C -0.824 176.748 177.584 -0.019 0.000 1.228 139 A CA -0.578 51.463 52.037 0.008 0.000 0.857 139 A CB 0.022 19.024 19.000 0.004 0.000 0.897 139 A HN 0.059 7.981 8.150 0.043 0.255 0.495 140 Q N -3.560 116.220 119.800 -0.034 0.000 2.457 140 Q HA -0.393 3.899 4.340 -0.079 0.000 0.283 140 Q C -0.598 175.351 176.000 -0.085 0.000 1.234 140 Q CA 0.705 56.472 55.803 -0.059 0.000 0.877 140 Q CB -2.415 26.308 28.738 -0.025 0.000 1.250 140 Q HN -0.504 7.673 8.270 -0.013 0.085 0.481 141 S N -2.844 112.786 115.700 -0.117 0.000 3.654 141 S HA -0.297 4.106 4.470 -0.112 0.000 0.640 141 S C -1.337 173.231 174.600 -0.055 0.000 2.223 141 S CA 1.492 59.632 58.200 -0.101 0.000 2.391 141 S CB 0.767 63.902 63.200 -0.108 0.000 0.328 141 S HN -0.374 7.840 8.310 -0.141 0.012 1.790 142 E N 0.000 120.175 120.200 -0.042 0.000 2.725 142 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 142 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 142 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 142 E HN 0.000 8.332 8.360 -0.047 0.000 0.440