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 1wnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIRMATKIDK EACRAAYNLV RDDGSAVIWV TFKYDGSTIV PGEQGAEYQH DATA SEQUENCE FIQQCTDDVR LFAFVRFTTG DAMSKRSKFA LITWIGENVS GLQRAKTGTD DATA SEQUENCE KTLVKEVVQN FAKEFVISDR KELEEDFIKS ELKKAGGANY DAQTE 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 I N 0.410 120.983 120.570 0.006 0.000 2.521 2 I HA 0.318 4.493 4.170 0.008 0.000 0.277 2 I C -1.246 174.875 176.117 0.007 0.000 1.054 2 I CA -0.056 61.248 61.300 0.007 0.000 1.117 2 I CB 0.624 38.630 38.000 0.009 0.000 1.217 2 I HN -0.088 8.125 8.210 0.005 0.000 0.469 3 R N 5.231 125.734 120.500 0.006 0.000 2.540 3 R HA 0.271 4.613 4.340 0.004 0.000 0.287 3 R C -0.155 176.147 176.300 0.004 0.000 0.980 3 R CA -1.056 55.046 56.100 0.004 0.000 0.966 3 R CB 1.399 31.700 30.300 0.002 0.000 1.106 3 R HN 0.087 8.361 8.270 0.006 0.000 0.480 4 M N 4.752 124.354 119.600 0.004 0.000 3.070 4 M HA -0.124 4.360 4.480 0.006 0.000 0.275 4 M C -0.776 175.523 176.300 -0.002 0.000 1.510 4 M CA 0.526 55.827 55.300 0.003 0.000 1.608 4 M CB -0.827 31.775 32.600 0.003 0.000 1.266 4 M HN 0.535 8.827 8.290 0.003 0.000 0.514 5 A N 5.749 128.567 122.820 -0.002 0.000 2.843 5 A HA 0.309 4.622 4.320 -0.012 0.000 0.248 5 A C -1.179 176.399 177.584 -0.010 0.000 0.904 5 A CA -0.272 51.760 52.037 -0.008 0.000 1.091 5 A CB 0.329 19.325 19.000 -0.006 0.000 1.208 5 A HN 0.113 8.234 8.150 0.001 0.030 0.476 6 T N -0.364 114.185 114.554 -0.010 0.000 2.788 6 T HA 0.209 4.622 4.350 -0.006 -0.068 0.280 6 T C -0.607 174.072 174.700 -0.036 0.000 0.984 6 T CA -0.529 61.564 62.100 -0.012 0.000 0.972 6 T CB 0.943 69.813 68.868 0.004 0.000 1.039 6 T HN -0.610 7.625 8.240 -0.009 0.000 0.530 7 K N 0.478 120.845 120.400 -0.056 0.000 2.428 7 K HA 0.327 4.597 4.320 -0.084 0.000 0.279 7 K C -1.888 174.630 176.600 -0.137 0.000 1.041 7 K CA -0.906 55.330 56.287 -0.085 0.000 0.887 7 K CB 3.290 35.749 32.500 -0.070 0.000 1.535 7 K HN 0.577 8.798 8.250 -0.049 0.000 0.417 8 I N -3.788 116.686 120.570 -0.161 0.000 2.802 8 I HA 0.429 4.525 4.170 -0.269 -0.088 0.298 8 I C -2.085 173.924 176.117 -0.180 0.000 1.176 8 I CA -1.955 59.210 61.300 -0.226 0.000 1.025 8 I CB 3.700 41.531 38.000 -0.281 0.000 1.243 8 I HN 0.010 8.141 8.210 -0.132 0.000 0.424 9 D N 4.589 124.877 120.400 -0.186 0.000 2.522 9 D HA 0.211 4.788 4.640 -0.104 0.000 0.218 9 D C 0.680 176.895 176.300 -0.141 0.000 1.149 9 D CA -1.734 52.189 54.000 -0.129 0.000 0.981 9 D CB -0.890 39.853 40.800 -0.094 0.000 1.041 9 D HN 0.007 8.239 8.370 -0.230 0.000 0.518 10 K N 4.386 124.703 120.400 -0.139 0.000 2.152 10 K HA -0.373 3.828 4.320 -0.199 0.000 0.206 10 K C 1.807 178.355 176.600 -0.086 0.000 1.048 10 K CA 2.971 59.173 56.287 -0.142 0.000 0.933 10 K CB -0.257 32.163 32.500 -0.132 0.000 0.721 10 K HN -0.263 7.892 8.250 -0.127 0.019 0.447 11 E N -0.386 119.780 120.200 -0.057 0.000 2.076 11 E HA -0.203 4.138 4.350 -0.015 0.000 0.190 11 E C 2.146 178.741 176.600 -0.008 0.000 0.979 11 E CA 2.361 58.746 56.400 -0.025 0.000 0.807 11 E CB -0.069 29.617 29.700 -0.023 0.000 0.761 11 E HN -0.479 7.949 8.360 -0.062 -0.105 0.454 12 A N -0.260 122.552 122.820 -0.014 0.000 1.902 12 A HA -0.200 4.131 4.320 0.019 0.000 0.217 12 A C 2.122 179.741 177.584 0.058 0.000 1.181 12 A CA 3.034 55.079 52.037 0.014 0.000 0.623 12 A CB -0.512 18.491 19.000 0.005 0.000 0.818 12 A HN -0.146 8.340 8.150 -0.032 -0.355 0.443 13 C N -3.198 116.115 119.300 0.022 0.000 2.450 13 C HA -0.309 4.365 4.460 0.356 0.000 0.279 13 C C 1.421 176.501 174.990 0.149 0.000 1.335 13 C CA 4.672 63.747 59.018 0.094 0.000 1.749 13 C CB -0.452 27.108 27.740 -0.300 0.000 1.963 13 C HN 0.192 8.391 8.230 -0.052 0.000 0.501 14 R N 1.044 121.589 120.500 0.075 0.000 2.105 14 R HA -0.392 4.149 4.340 0.334 0.000 0.239 14 R C 1.297 177.675 176.300 0.131 0.000 1.135 14 R CA 2.988 59.190 56.100 0.171 0.000 0.967 14 R CB -0.661 29.703 30.300 0.106 0.000 0.861 14 R HN 0.182 8.342 8.270 0.004 0.112 0.442 15 A N -1.630 121.238 122.820 0.081 0.000 1.865 15 A HA -0.286 4.040 4.320 0.009 0.000 0.217 15 A C 1.878 179.490 177.584 0.047 0.000 1.191 15 A CA 3.041 55.102 52.037 0.040 0.000 0.623 15 A CB -1.047 17.971 19.000 0.030 0.000 0.826 15 A HN -0.200 7.891 8.150 0.071 0.102 0.444 16 A N -1.763 121.122 122.820 0.108 0.000 1.898 16 A HA -0.331 4.014 4.320 0.043 0.000 0.216 16 A C 1.287 178.982 177.584 0.184 0.000 1.181 16 A CA 2.572 54.674 52.037 0.108 0.000 0.620 16 A CB -0.448 18.610 19.000 0.097 0.000 0.819 16 A HN -0.615 7.622 8.150 0.145 0.000 0.442 17 Y N 0.398 120.802 120.300 0.174 0.000 2.114 17 Y HA -0.554 4.206 4.550 0.350 0.000 0.282 17 Y C 1.456 177.438 175.900 0.137 0.000 1.165 17 Y CA 2.074 60.268 58.100 0.157 0.000 1.148 17 Y CB -0.500 37.922 38.460 -0.063 0.000 0.972 17 Y HN 0.007 8.507 8.280 0.366 0.000 0.504 18 N N -1.621 116.795 118.700 -0.472 0.000 2.094 18 N HA -0.374 3.873 4.740 -0.822 0.000 0.191 18 N C 1.937 177.296 175.510 -0.251 0.000 1.023 18 N CA 3.195 55.952 53.050 -0.488 0.000 0.857 18 N CB -0.312 38.031 38.487 -0.241 0.000 1.013 18 N HN 0.075 8.229 8.380 -0.201 0.106 0.426 19 L N -1.806 119.352 121.223 -0.109 0.000 1.973 19 L HA -0.240 4.067 4.340 -0.055 0.000 0.208 19 L C 2.231 179.106 176.870 0.008 0.000 1.073 19 L CA 3.080 57.893 54.840 -0.045 0.000 0.746 19 L CB -0.174 41.867 42.059 -0.029 0.000 0.891 19 L HN -0.816 7.370 8.230 -0.073 0.000 0.433 20 V N 0.096 120.066 119.914 0.093 0.000 2.469 20 V HA -0.455 3.736 4.120 0.119 0.000 0.251 20 V C 2.046 178.276 176.094 0.227 0.000 1.064 20 V CA 3.862 66.267 62.300 0.175 0.000 1.066 20 V CB -0.338 31.646 31.823 0.269 0.000 0.667 20 V HN -0.139 8.124 8.190 0.121 0.000 0.461 21 R N -2.385 118.153 120.500 0.063 0.000 2.159 21 R HA -0.322 3.793 4.340 -0.375 0.000 0.237 21 R C -0.212 176.178 176.300 0.149 0.000 1.131 21 R CA 2.018 58.072 56.100 -0.077 0.000 0.982 21 R CB 0.216 30.298 30.300 -0.363 0.000 0.868 21 R HN -0.203 8.033 8.270 -0.025 0.019 0.453 22 D N -1.652 118.798 120.400 0.083 0.000 2.277 22 D HA -0.000 4.695 4.640 0.092 0.000 0.249 22 D C 0.744 177.109 176.300 0.109 0.000 1.134 22 D CA 0.511 54.560 54.000 0.082 0.000 0.863 22 D CB 1.286 42.097 40.800 0.018 0.000 1.143 22 D HN -0.191 8.047 8.370 0.033 0.152 0.458 23 D N 6.270 126.735 120.400 0.108 0.000 2.309 23 D HA -0.195 4.488 4.640 0.070 0.000 0.212 23 D C 0.844 177.161 176.300 0.028 0.000 0.968 23 D CA 2.488 56.527 54.000 0.065 0.000 0.882 23 D CB 0.052 40.880 40.800 0.047 0.000 0.918 23 D HN 0.533 8.971 8.370 0.114 0.000 0.503 24 G N -2.893 105.922 108.800 0.024 0.000 2.986 24 G HA2 -0.010 3.950 3.960 0.001 0.000 0.213 24 G HA3 -0.010 3.972 3.960 0.005 -0.019 0.213 24 G C -0.574 174.325 174.900 -0.001 0.000 1.156 24 G CA -0.489 44.615 45.100 0.006 0.000 0.763 24 G HN -0.106 8.527 8.290 0.032 -0.323 0.547 25 S N 1.873 117.575 115.700 0.004 0.000 2.516 25 S HA -0.100 4.358 4.470 -0.021 0.000 0.282 25 S C 0.897 175.484 174.600 -0.021 0.000 1.286 25 S CA 0.358 58.551 58.200 -0.011 0.000 1.066 25 S CB 0.792 63.989 63.200 -0.007 0.000 0.884 25 S HN -0.526 7.626 8.310 0.021 0.171 0.491 26 A N 7.913 130.710 122.820 -0.037 0.000 1.972 26 A HA -0.178 4.122 4.320 -0.034 0.000 0.219 26 A C -0.061 177.479 177.584 -0.074 0.000 1.169 26 A CA 1.533 53.542 52.037 -0.047 0.000 0.635 26 A CB -0.276 18.694 19.000 -0.050 0.000 0.810 26 A HN 0.685 8.812 8.150 -0.038 0.000 0.446 27 V N -1.463 118.390 119.914 -0.101 0.000 2.479 27 V HA -0.227 3.880 4.120 -0.250 -0.137 0.281 27 V C 0.270 176.306 176.094 -0.096 0.000 1.031 27 V CA 1.894 64.092 62.300 -0.170 0.000 1.038 27 V CB 0.154 31.865 31.823 -0.187 0.000 0.981 27 V HN -0.760 7.354 8.190 -0.080 0.027 0.478 28 I N 4.063 124.578 120.570 -0.091 0.000 4.032 28 I HA 0.441 4.638 4.170 0.044 0.000 0.313 28 I C -1.572 174.639 176.117 0.155 0.000 1.272 28 I CA 0.594 61.918 61.300 0.041 0.000 1.307 28 I CB 2.742 40.785 38.000 0.071 0.000 1.155 28 I HN 0.526 8.621 8.210 -0.191 0.000 0.431 29 W N -2.185 119.189 121.300 0.124 0.000 2.844 29 W HA 0.921 5.844 4.660 0.171 -0.160 0.340 29 W C -2.604 173.983 176.519 0.114 0.000 1.093 29 W CA -2.771 54.685 57.345 0.186 0.000 1.212 29 W CB 3.359 33.043 29.460 0.373 0.000 1.422 29 W HN -0.165 7.846 8.180 -0.282 0.000 0.515 30 V N 1.420 121.576 119.914 0.404 0.000 3.078 30 V HA 0.804 5.096 4.120 0.035 -0.150 0.311 30 V C -0.859 175.354 176.094 0.197 0.000 1.138 30 V CA -2.094 60.298 62.300 0.154 0.000 1.007 30 V CB 4.810 36.614 31.823 -0.033 0.000 1.045 30 V HN 0.810 9.302 8.190 0.505 0.000 0.432 31 T N -1.423 113.136 114.554 0.008 0.000 2.908 31 T HA 0.602 5.095 4.350 0.065 -0.104 0.290 31 T C -1.184 173.388 174.700 -0.213 0.000 1.034 31 T CA -2.578 59.511 62.100 -0.017 0.000 1.010 31 T CB 2.442 71.333 68.868 0.039 0.000 1.068 31 T HN 0.417 8.625 8.240 -0.054 0.000 0.481 32 F N 1.323 121.406 119.950 0.221 0.000 2.477 32 F HA 0.638 5.326 4.527 0.046 -0.134 0.335 32 F C -0.970 174.913 175.800 0.137 0.000 1.130 32 F CA -1.512 56.547 58.000 0.097 0.000 0.948 32 F CB 2.488 41.488 39.000 -0.000 0.000 1.154 32 F HN 0.820 9.200 8.300 0.318 0.111 0.439 33 K N 0.699 121.256 120.400 0.261 0.000 2.267 33 K HA 0.383 4.939 4.320 0.394 0.000 0.236 33 K C -1.428 175.265 176.600 0.154 0.000 1.030 33 K CA -2.304 54.143 56.287 0.268 0.000 0.930 33 K CB 3.072 35.678 32.500 0.177 0.000 1.182 33 K HN 0.727 9.001 8.250 0.225 0.111 0.474 34 Y N -2.604 117.735 120.300 0.064 0.000 2.536 34 Y HA 0.677 5.368 4.550 -0.013 -0.149 0.347 34 Y C -0.302 175.614 175.900 0.027 0.000 1.000 34 Y CA -0.741 57.371 58.100 0.020 0.000 1.051 34 Y CB 3.348 41.820 38.460 0.020 0.000 1.259 34 Y HN 0.174 8.683 8.280 0.382 0.000 0.468 35 D N 1.188 121.665 120.400 0.129 0.000 2.583 35 D HA 0.192 4.890 4.640 0.097 0.000 0.248 35 D C 0.700 177.041 176.300 0.067 0.000 1.209 35 D CA -1.396 52.653 54.000 0.082 0.000 0.848 35 D CB 3.371 44.194 40.800 0.038 0.000 1.431 35 D HN 0.620 9.031 8.370 0.070 0.000 0.436 36 G N 1.458 110.289 108.800 0.051 0.000 3.130 36 G HA2 -0.331 3.651 3.960 0.036 0.000 0.309 36 G HA3 -0.331 3.643 3.960 0.023 0.000 0.309 36 G C -0.316 174.610 174.900 0.044 0.000 1.284 36 G CA 2.259 47.381 45.100 0.037 0.000 1.295 36 G HN 0.212 8.530 8.290 0.047 0.000 1.019 37 S N 0.160 115.876 115.700 0.028 0.000 3.021 37 S HA 0.182 4.685 4.470 0.055 0.000 0.252 37 S C -1.770 172.830 174.600 0.000 0.000 0.996 37 S CA -0.764 57.453 58.200 0.028 0.000 1.084 37 S CB 1.341 64.549 63.200 0.012 0.000 1.021 37 S HN -0.337 7.979 8.310 0.011 0.000 0.566 38 T N 2.015 116.554 114.554 -0.024 0.000 2.883 38 T HA 0.602 5.039 4.350 -0.136 -0.168 0.301 38 T C -2.009 172.535 174.700 -0.260 0.000 1.158 38 T CA -0.924 61.103 62.100 -0.122 0.000 1.007 38 T CB 2.824 71.629 68.868 -0.105 0.000 1.186 38 T HN 0.222 8.351 8.240 0.005 0.114 0.499 39 I N 4.849 125.148 120.570 -0.451 0.000 2.519 39 I HA 0.289 3.932 4.170 -1.088 -0.126 0.287 39 I C -1.081 174.811 176.117 -0.376 0.000 1.047 39 I CA -0.624 60.247 61.300 -0.715 0.000 1.381 39 I CB 0.856 38.355 38.000 -0.834 0.000 1.417 39 I HN -0.214 7.773 8.210 -0.371 0.000 0.540 40 V N -0.639 119.130 119.914 -0.241 0.000 3.130 40 V HA 0.857 4.936 4.120 -0.069 0.000 0.310 40 V C -2.536 173.642 176.094 0.141 0.000 1.158 40 V CA -4.625 57.645 62.300 -0.051 0.000 1.029 40 V CB 3.082 34.892 31.823 -0.023 0.000 1.057 40 V HN 1.051 8.963 8.190 -0.284 0.108 0.436 41 P HA 0.174 4.850 4.420 0.427 0.000 0.274 41 P C -1.176 176.195 177.300 0.119 0.000 1.231 41 P CA -0.331 62.911 63.100 0.236 0.000 0.790 41 P CB 0.524 32.318 31.700 0.157 0.000 0.951 42 G N -0.151 108.685 108.800 0.060 0.000 3.212 42 G HA2 0.300 4.299 3.960 0.065 0.000 0.188 42 G HA3 0.300 4.301 3.960 0.069 0.000 0.188 42 G C -1.066 173.851 174.900 0.027 0.000 1.254 42 G CA -1.083 44.049 45.100 0.054 0.000 0.957 42 G HN 0.125 8.404 8.290 -0.019 0.000 0.596 43 E N -0.191 120.048 120.200 0.066 0.000 2.425 43 E HA -0.063 4.302 4.350 0.025 0.000 0.258 43 E C -0.457 176.159 176.600 0.027 0.000 1.151 43 E CA -0.030 56.423 56.400 0.088 0.000 0.958 43 E CB 0.830 30.659 29.700 0.216 0.000 0.968 43 E HN -0.144 8.266 8.360 0.083 0.000 0.451 44 Q N -1.835 117.801 119.800 -0.274 0.000 2.501 44 Q HA 0.688 4.626 4.340 -0.901 -0.138 0.288 44 Q C -1.211 173.927 176.000 -1.438 0.000 1.051 44 Q CA -1.758 53.564 55.803 -0.800 0.000 0.788 44 Q CB 4.846 33.338 28.738 -0.410 0.000 1.469 44 Q HN 0.079 8.228 8.270 -0.200 0.000 0.416 45 G N -2.530 105.068 108.800 -2.004 0.000 2.430 45 G HA2 0.139 3.686 3.960 -0.687 0.000 0.300 45 G HA3 0.139 3.372 3.960 -1.211 0.000 0.300 45 G C -2.845 171.443 174.900 -1.020 0.000 1.330 45 G CA 0.808 45.087 45.100 -1.369 0.000 0.813 45 G HN 0.330 7.443 8.290 -1.962 0.000 0.487 46 A N -1.931 120.700 122.820 -0.314 0.000 2.358 46 A HA 0.428 4.699 4.320 -0.083 0.000 0.223 46 A C -0.610 177.098 177.584 0.207 0.000 1.218 46 A CA 0.379 52.385 52.037 -0.051 0.000 0.942 46 A CB 1.951 20.921 19.000 -0.050 0.000 1.005 46 A HN 0.179 8.238 8.150 -0.152 0.000 0.514 47 E N -1.570 118.874 120.200 0.405 0.000 2.210 47 E HA 0.198 4.735 4.350 0.311 0.000 0.266 47 E C -0.598 176.357 176.600 0.592 0.000 0.883 47 E CA -1.115 55.536 56.400 0.417 0.000 0.761 47 E CB 1.563 31.446 29.700 0.306 0.000 1.156 47 E HN -0.465 8.173 8.360 0.463 0.000 0.412 48 Y N 8.579 129.026 120.300 0.245 0.000 2.544 48 Y HA -0.197 4.342 4.550 -0.018 0.000 0.286 48 Y C 1.001 176.910 175.900 0.015 0.000 1.141 48 Y CA 2.688 60.821 58.100 0.055 0.000 1.299 48 Y CB 0.465 38.875 38.460 -0.083 0.000 1.030 48 Y HN 0.662 9.184 8.280 0.403 0.000 0.543 49 Q N 0.827 120.708 119.800 0.134 0.000 2.096 49 Q HA -0.475 3.854 4.340 -0.018 0.000 0.204 49 Q C 1.753 177.649 176.000 -0.173 0.000 0.982 49 Q CA 3.620 59.418 55.803 -0.009 0.000 0.850 49 Q CB -0.424 28.332 28.738 0.029 0.000 0.901 49 Q HN 0.456 8.824 8.270 0.221 0.034 0.422 50 H N -1.546 117.508 119.070 -0.026 0.000 2.491 50 H HA -0.197 4.316 4.556 -0.072 0.000 0.290 50 H C 1.890 177.047 175.328 -0.284 0.000 1.050 50 H CA 3.297 59.305 56.048 -0.067 0.000 1.309 50 H CB -0.113 29.702 29.762 0.088 0.000 1.392 50 H HN -0.550 8.041 8.280 0.266 -0.152 0.554 51 F N 1.329 120.868 119.950 -0.684 0.000 2.134 51 F HA -0.362 3.457 4.527 -1.180 0.000 0.299 51 F C 1.341 176.661 175.800 -0.801 0.000 1.097 51 F CA 3.247 60.582 58.000 -1.108 0.000 1.264 51 F CB -0.008 37.916 39.000 -1.794 0.000 1.001 51 F HN -0.399 7.514 8.300 -0.328 0.190 0.479 52 I N -2.279 118.062 120.570 -0.381 0.000 2.163 52 I HA -0.487 3.533 4.170 -0.250 0.000 0.243 52 I C 2.660 178.613 176.117 -0.274 0.000 1.085 52 I CA 2.352 63.485 61.300 -0.277 0.000 1.347 52 I CB -1.916 35.967 38.000 -0.194 0.000 1.044 52 I HN -0.522 7.413 8.210 -0.458 0.000 0.408 53 Q N -1.658 117.982 119.800 -0.266 0.000 2.084 53 Q HA -0.376 3.847 4.340 -0.195 0.000 0.202 53 Q C 1.867 177.721 176.000 -0.243 0.000 0.978 53 Q CA 2.799 58.467 55.803 -0.225 0.000 0.844 53 Q CB -0.259 28.358 28.738 -0.202 0.000 0.898 53 Q HN -0.676 7.425 8.270 -0.282 0.000 0.426 54 Q N -3.654 115.962 119.800 -0.307 0.000 2.291 54 Q HA -0.146 4.055 4.340 -0.232 0.000 0.205 54 Q C 0.364 176.106 176.000 -0.430 0.000 0.970 54 Q CA 0.620 56.220 55.803 -0.338 0.000 0.876 54 Q CB 0.430 28.907 28.738 -0.434 0.000 0.935 54 Q HN -0.685 7.271 8.270 -0.341 0.109 0.455 55 C N 1.118 120.083 119.300 -0.559 0.000 2.663 55 C HA -0.232 3.608 4.460 -1.032 0.000 0.398 55 C C -0.341 174.232 174.990 -0.695 0.000 1.356 55 C CA 1.630 60.093 59.018 -0.924 0.000 1.629 55 C CB -0.522 26.503 27.740 -1.192 0.000 2.402 55 C HN -0.616 7.285 8.230 -0.485 0.038 0.598 56 T N 5.017 119.279 114.554 -0.487 0.000 2.867 56 T HA 0.123 4.398 4.350 -0.126 0.000 0.286 56 T C -0.213 174.574 174.700 0.146 0.000 1.022 56 T CA -1.606 60.425 62.100 -0.115 0.000 0.933 56 T CB 0.934 69.781 68.868 -0.035 0.000 1.280 56 T HN -0.173 7.767 8.240 -0.501 0.000 0.566 57 D N -0.946 119.565 120.400 0.185 0.000 2.191 57 D HA -0.242 4.584 4.640 0.310 0.000 0.221 57 D C 1.090 177.554 176.300 0.273 0.000 1.006 57 D CA 2.988 57.133 54.000 0.242 0.000 0.910 57 D CB -0.165 40.712 40.800 0.128 0.000 1.031 57 D HN 0.074 8.511 8.370 0.112 0.000 0.447 58 D N -1.979 118.525 120.400 0.172 0.000 2.338 58 D HA -0.060 4.626 4.640 0.076 0.000 0.208 58 D C -0.004 176.366 176.300 0.116 0.000 0.997 58 D CA 0.432 54.497 54.000 0.109 0.000 0.880 58 D CB 0.679 41.519 40.800 0.066 0.000 0.980 58 D HN 0.117 8.569 8.370 0.136 0.000 0.509 59 V N -4.538 115.477 119.914 0.168 0.000 2.872 59 V HA -0.219 3.963 4.120 0.104 0.000 0.307 59 V C -1.245 174.984 176.094 0.225 0.000 1.072 59 V CA 0.157 62.555 62.300 0.163 0.000 1.148 59 V CB 0.590 32.507 31.823 0.158 0.000 0.954 59 V HN -0.607 7.690 8.190 0.179 0.000 0.490 60 R N 2.953 123.543 120.500 0.149 0.000 2.294 60 R HA 0.261 4.793 4.340 0.081 -0.143 0.319 60 R C -1.749 174.724 176.300 0.289 0.000 0.984 60 R CA -1.413 54.762 56.100 0.125 0.000 0.861 60 R CB 0.945 31.239 30.300 -0.009 0.000 1.104 60 R HN 0.084 8.418 8.270 0.107 0.000 0.451 61 L N 2.771 124.243 121.223 0.416 0.000 2.309 61 L HA 0.414 5.085 4.340 0.553 0.000 0.261 61 L C -2.803 174.417 176.870 0.585 0.000 1.021 61 L CA -1.069 54.076 54.840 0.508 0.000 0.823 61 L CB 4.709 46.987 42.059 0.365 0.000 1.366 61 L HN 0.110 8.557 8.230 0.363 0.000 0.423 62 F N 0.020 120.190 119.950 0.367 0.000 2.588 62 F HA 0.839 5.760 4.527 0.397 -0.155 0.314 62 F C -1.181 174.838 175.800 0.366 0.000 1.069 62 F CA -1.990 56.252 58.000 0.404 0.000 0.931 62 F CB 4.673 43.955 39.000 0.470 0.000 1.260 62 F HN -0.354 8.361 8.300 0.691 0.000 0.465 63 A N -0.142 123.048 122.820 0.617 0.000 2.515 63 A HA 0.526 5.155 4.320 0.370 -0.088 0.296 63 A C -2.723 175.252 177.584 0.652 0.000 1.094 63 A CA -1.564 50.789 52.037 0.526 0.000 0.718 63 A CB 3.898 23.244 19.000 0.577 0.000 1.307 63 A HN 1.025 9.457 8.150 0.643 0.104 0.408 64 F N 1.603 121.774 119.950 0.369 0.000 2.507 64 F HA 0.754 5.730 4.527 0.480 -0.161 0.328 64 F C -2.665 173.404 175.800 0.449 0.000 1.136 64 F CA -2.137 56.113 58.000 0.417 0.000 0.930 64 F CB 4.075 43.305 39.000 0.384 0.000 1.166 64 F HN 0.670 9.154 8.300 0.489 0.109 0.436 65 V N 7.324 127.286 119.914 0.080 0.000 2.709 65 V HA 0.505 4.916 4.120 0.207 -0.166 0.308 65 V C -1.984 174.108 176.094 -0.003 0.000 1.062 65 V CA -1.538 60.846 62.300 0.139 0.000 0.901 65 V CB 4.197 36.200 31.823 0.301 0.000 1.003 65 V HN 0.485 8.762 8.190 0.144 0.000 0.425 66 R N 6.357 126.866 120.500 0.016 0.000 2.267 66 R HA 0.189 4.464 4.340 -0.336 -0.137 0.319 66 R C -1.241 175.006 176.300 -0.089 0.000 1.067 66 R CA 0.111 56.155 56.100 -0.094 0.000 0.936 66 R CB 0.951 31.280 30.300 0.048 0.000 1.006 66 R HN 0.444 8.761 8.270 0.080 0.000 0.452 67 F N 8.633 128.374 119.950 -0.347 0.000 2.562 67 F HA 0.301 4.714 4.527 -0.190 0.000 0.319 67 F C -1.946 173.701 175.800 -0.255 0.000 1.154 67 F CA -0.934 56.920 58.000 -0.244 0.000 0.931 67 F CB 4.335 43.215 39.000 -0.199 0.000 1.198 67 F HN 0.972 8.942 8.300 -0.354 0.117 0.444 68 T N 10.409 124.831 114.554 -0.218 0.000 2.723 68 T HA 0.113 4.401 4.350 -0.103 0.000 0.297 68 T C -1.080 173.625 174.700 0.009 0.000 0.925 68 T CA 0.606 62.631 62.100 -0.125 0.000 1.030 68 T CB 0.244 69.000 68.868 -0.187 0.000 0.905 68 T HN 0.220 8.133 8.240 -0.545 0.000 0.502 69 T N 6.987 121.574 114.554 0.054 0.000 2.769 69 T HA 0.198 4.572 4.350 0.041 0.000 0.306 69 T C -1.426 173.280 174.700 0.009 0.000 1.400 69 T CA -0.777 61.361 62.100 0.063 0.000 1.007 69 T CB 3.036 71.980 68.868 0.126 0.000 1.392 69 T HN -0.453 7.792 8.240 0.007 0.000 0.500 70 G N 0.430 109.227 108.800 -0.006 0.000 3.445 70 G HA2 -0.228 3.713 3.960 -0.031 0.000 0.686 70 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.686 70 G C -1.731 173.152 174.900 -0.029 0.000 1.113 70 G CA -0.309 44.777 45.100 -0.022 0.000 0.974 70 G HN 0.178 8.465 8.290 -0.004 0.000 0.492 71 D N 4.259 124.632 120.400 -0.044 0.000 2.359 71 D HA 0.263 4.879 4.640 -0.041 0.000 0.230 71 D C -0.856 175.416 176.300 -0.048 0.000 1.118 71 D CA 0.134 54.103 54.000 -0.052 0.000 0.844 71 D CB 0.504 41.256 40.800 -0.081 0.000 1.059 71 D HN 0.022 8.360 8.370 -0.053 0.000 0.493 72 A N 3.803 126.602 122.820 -0.034 0.000 2.567 72 A HA 0.241 4.542 4.320 -0.031 0.000 0.289 72 A C -0.717 176.855 177.584 -0.020 0.000 1.177 72 A CA -0.328 51.693 52.037 -0.026 0.000 0.694 72 A CB 1.853 20.842 19.000 -0.019 0.000 1.292 72 A HN -0.110 8.022 8.150 -0.030 0.000 0.425 73 M N -0.511 119.080 119.600 -0.015 0.000 2.722 73 M HA 0.084 4.558 4.480 -0.011 0.000 0.238 73 M C -0.895 175.400 176.300 -0.007 0.000 1.098 73 M CA 0.435 55.729 55.300 -0.010 0.000 1.062 73 M CB -0.662 31.934 32.600 -0.007 0.000 1.573 73 M HN -0.024 8.258 8.290 -0.014 0.000 0.531 74 S N -1.105 114.590 115.700 -0.008 0.000 2.556 74 S HA 0.345 4.812 4.470 -0.005 0.000 0.271 74 S C -1.319 173.276 174.600 -0.007 0.000 1.135 74 S CA -0.670 57.527 58.200 -0.005 0.000 0.858 74 S CB 2.416 65.616 63.200 0.000 0.000 1.114 74 S HN -0.688 7.487 8.310 -0.011 0.129 0.468 75 K N 1.140 121.535 120.400 -0.007 0.000 2.336 75 K HA -0.101 4.209 4.320 -0.017 0.000 0.262 75 K C 0.221 176.818 176.600 -0.006 0.000 0.992 75 K CA 0.724 57.004 56.287 -0.011 0.000 0.927 75 K CB 0.394 32.886 32.500 -0.013 0.000 0.956 75 K HN 0.126 8.373 8.250 -0.005 0.000 0.495 76 R N -0.433 120.060 120.500 -0.012 0.000 2.774 76 R HA 0.288 4.633 4.340 0.008 0.000 0.272 76 R C -1.791 174.493 176.300 -0.026 0.000 1.000 76 R CA -0.881 55.215 56.100 -0.006 0.000 0.906 76 R CB 2.745 33.042 30.300 -0.005 0.000 1.227 76 R HN 0.280 8.537 8.270 -0.021 0.000 0.468 77 S N -0.167 115.511 115.700 -0.036 0.000 2.618 77 S HA 0.154 4.555 4.470 -0.115 0.000 0.277 77 S C -1.347 173.142 174.600 -0.187 0.000 1.138 77 S CA -0.993 57.135 58.200 -0.119 0.000 0.844 77 S CB 1.480 64.609 63.200 -0.118 0.000 1.127 77 S HN 0.226 8.532 8.310 -0.006 0.000 0.474 78 K N 0.310 120.469 120.400 -0.403 0.000 2.466 78 K HA 0.391 4.582 4.320 -0.214 0.000 0.277 78 K C -2.082 173.904 176.600 -1.024 0.000 1.039 78 K CA -1.217 54.819 56.287 -0.419 0.000 0.904 78 K CB 3.539 35.966 32.500 -0.122 0.000 1.506 78 K HN 0.231 8.210 8.250 -0.452 0.000 0.441 79 F N -2.968 117.085 119.950 0.173 0.000 2.578 79 F HA 0.816 5.560 4.527 0.032 -0.198 0.311 79 F C -1.215 174.727 175.800 0.237 0.000 1.094 79 F CA -1.395 56.692 58.000 0.146 0.000 0.923 79 F CB 4.330 43.455 39.000 0.209 0.000 1.230 79 F HN 0.134 8.504 8.300 0.116 0.000 0.450 80 A N 2.232 125.234 122.820 0.304 0.000 2.311 80 A HA 0.834 5.554 4.320 0.317 -0.210 0.306 80 A C -2.068 175.805 177.584 0.481 0.000 1.189 80 A CA -2.192 50.026 52.037 0.302 0.000 0.791 80 A CB 2.728 21.767 19.000 0.066 0.000 1.172 80 A HN 0.964 9.239 8.150 0.209 0.000 0.481 81 L N 6.720 128.322 121.223 0.631 0.000 2.283 81 L HA 0.685 5.628 4.340 0.719 -0.172 0.287 81 L C -1.932 175.245 176.870 0.512 0.000 1.073 81 L CA -0.862 54.370 54.840 0.652 0.000 0.822 81 L CB 0.417 42.865 42.059 0.649 0.000 1.186 81 L HN -0.257 8.363 8.230 0.651 0.000 0.436 82 I N 8.595 129.457 120.570 0.488 0.000 2.437 82 I HA 0.360 4.910 4.170 0.370 -0.158 0.298 82 I C -0.793 175.514 176.117 0.316 0.000 0.984 82 I CA -0.548 60.986 61.300 0.391 0.000 1.214 82 I CB 3.269 41.495 38.000 0.376 0.000 1.365 82 I HN 1.107 9.542 8.210 0.563 0.113 0.469 83 T N 7.622 122.262 114.554 0.144 0.000 2.809 83 T HA 0.432 4.701 4.350 -0.350 -0.129 0.284 83 T C -1.727 172.975 174.700 0.002 0.000 0.992 83 T CA -0.537 61.446 62.100 -0.194 0.000 0.957 83 T CB 1.294 69.870 68.868 -0.486 0.000 0.942 83 T HN 0.348 8.712 8.240 0.206 0.000 0.439 84 W N 9.110 130.361 121.300 -0.082 0.000 2.335 84 W HA 0.536 5.398 4.660 0.038 -0.180 0.307 84 W C -2.383 174.106 176.519 -0.049 0.000 1.117 84 W CA -1.798 55.547 57.345 -0.001 0.000 1.228 84 W CB 1.855 31.347 29.460 0.053 0.000 1.240 84 W HN 1.091 9.223 8.180 0.104 0.111 0.468 85 I N 7.592 127.542 120.570 -1.032 0.000 2.560 85 I HA 0.330 4.112 4.170 -0.646 0.000 0.278 85 I C -0.701 174.833 176.117 -0.971 0.000 1.089 85 I CA -0.994 59.832 61.300 -0.791 0.000 1.086 85 I CB 1.491 39.249 38.000 -0.405 0.000 1.202 85 I HN 0.457 7.985 8.210 -1.137 0.000 0.471 86 G N 4.598 112.808 108.800 -0.984 0.000 2.699 86 G HA2 -0.109 3.592 3.960 -0.714 0.000 0.246 86 G HA3 -0.109 3.930 3.960 -0.176 -0.184 0.246 86 G C -0.120 174.622 174.900 -0.263 0.000 1.219 86 G CA 0.076 44.859 45.100 -0.529 0.000 0.866 86 G HN 0.410 8.176 8.290 -0.874 0.000 0.572 87 E N -0.502 119.621 120.200 -0.129 0.000 2.427 87 E HA -0.146 4.141 4.350 -0.106 0.000 0.196 87 E C 0.280 176.850 176.600 -0.050 0.000 1.028 87 E CA 1.311 57.663 56.400 -0.081 0.000 0.864 87 E CB 0.017 29.694 29.700 -0.040 0.000 0.813 87 E HN 0.495 8.812 8.360 -0.072 0.000 0.514 88 N N -2.951 115.731 118.700 -0.029 0.000 2.376 88 N HA -0.076 4.661 4.740 -0.004 0.000 0.177 88 N C -0.406 175.094 175.510 -0.018 0.000 1.024 88 N CA 1.305 54.351 53.050 -0.007 0.000 0.893 88 N CB 0.378 38.879 38.487 0.024 0.000 0.980 88 N HN 0.034 8.364 8.380 -0.019 0.038 0.439 89 V N 0.997 120.887 119.914 -0.039 0.000 2.529 89 V HA -0.138 4.153 4.120 -0.020 -0.183 0.292 89 V C 0.240 176.308 176.094 -0.044 0.000 1.028 89 V CA 0.684 62.959 62.300 -0.042 0.000 1.074 89 V CB 0.786 32.571 31.823 -0.063 0.000 0.958 89 V HN -0.763 7.390 8.190 -0.061 0.000 0.481 90 S N 7.400 123.083 115.700 -0.028 0.000 2.573 90 S HA -0.063 4.391 4.470 -0.025 0.000 0.277 90 S C 1.706 176.288 174.600 -0.031 0.000 1.346 90 S CA 0.277 58.462 58.200 -0.025 0.000 1.034 90 S CB 1.176 64.367 63.200 -0.015 0.000 0.879 90 S HN -0.054 8.245 8.310 -0.019 0.000 0.528 91 G N 5.819 114.602 108.800 -0.028 0.000 2.462 91 G HA2 -0.177 3.761 3.960 -0.036 0.000 0.220 91 G HA3 -0.177 3.768 3.960 -0.024 0.000 0.220 91 G C 0.720 175.608 174.900 -0.021 0.000 1.121 91 G CA 1.730 46.813 45.100 -0.028 0.000 0.758 91 G HN 0.649 8.924 8.290 -0.025 0.000 0.559 92 L N 0.315 121.528 121.223 -0.016 0.000 2.079 92 L HA -0.384 3.951 4.340 -0.009 0.000 0.210 92 L C 1.607 178.469 176.870 -0.014 0.000 1.081 92 L CA 2.536 57.370 54.840 -0.011 0.000 0.752 92 L CB 0.039 42.094 42.059 -0.007 0.000 0.896 92 L HN -0.610 7.593 8.230 -0.015 0.018 0.433 93 Q N -2.503 117.284 119.800 -0.021 0.000 2.083 93 Q HA -0.327 3.998 4.340 -0.025 0.000 0.198 93 Q C 2.317 178.297 176.000 -0.034 0.000 0.969 93 Q CA 2.998 58.784 55.803 -0.028 0.000 0.838 93 Q CB -0.253 28.465 28.738 -0.033 0.000 0.900 93 Q HN -0.315 7.825 8.270 -0.022 0.116 0.436 94 R N -0.148 120.329 120.500 -0.040 0.000 2.159 94 R HA -0.309 4.000 4.340 -0.053 0.000 0.237 94 R C 2.093 178.383 176.300 -0.016 0.000 1.131 94 R CA 2.992 59.067 56.100 -0.042 0.000 0.982 94 R CB -0.118 30.149 30.300 -0.054 0.000 0.868 94 R HN -0.596 7.590 8.270 -0.041 0.060 0.453 95 A N -1.888 120.926 122.820 -0.010 0.000 1.902 95 A HA -0.271 4.052 4.320 0.006 0.000 0.217 95 A C 1.702 179.295 177.584 0.015 0.000 1.181 95 A CA 3.296 55.335 52.037 0.003 0.000 0.623 95 A CB -0.755 18.245 19.000 0.001 0.000 0.818 95 A HN 0.387 8.413 8.150 -0.015 0.114 0.443 96 K N -1.651 118.754 120.400 0.008 0.000 2.009 96 K HA -0.401 3.935 4.320 0.028 0.000 0.210 96 K C 2.584 179.212 176.600 0.047 0.000 1.049 96 K CA 3.247 59.544 56.287 0.015 0.000 0.929 96 K CB -0.720 31.770 32.500 -0.016 0.000 0.714 96 K HN -0.483 7.670 8.250 -0.005 0.094 0.440 97 T N 0.855 115.436 114.554 0.046 0.000 2.737 97 T HA -0.360 4.158 4.350 0.279 0.000 0.269 97 T C 2.099 176.901 174.700 0.170 0.000 1.040 97 T CA 4.968 67.161 62.100 0.154 0.000 1.142 97 T CB -0.488 68.415 68.868 0.058 0.000 0.861 97 T HN -0.374 7.868 8.240 0.003 0.000 0.456 98 G N -1.445 107.406 108.800 0.085 0.000 2.443 98 G HA2 -0.104 3.905 3.960 0.083 0.000 0.219 98 G HA3 -0.104 3.883 3.960 0.045 0.000 0.219 98 G C 0.402 175.352 174.900 0.083 0.000 1.131 98 G CA 1.714 46.858 45.100 0.074 0.000 0.775 98 G HN 0.117 8.237 8.290 0.050 0.200 0.547 99 T N -0.607 113.996 114.554 0.080 0.000 3.054 99 T HA 0.231 4.618 4.350 0.062 0.000 0.255 99 T C -0.141 174.611 174.700 0.086 0.000 1.035 99 T CA 1.336 63.477 62.100 0.068 0.000 0.941 99 T CB 0.711 69.606 68.868 0.045 0.000 1.026 99 T HN -0.505 7.645 8.240 0.075 0.134 0.533 100 D N 1.531 122.014 120.400 0.139 0.000 2.388 100 D HA 0.211 4.916 4.640 0.109 0.000 0.208 100 D C 0.589 176.990 176.300 0.168 0.000 1.035 100 D CA 1.832 55.931 54.000 0.165 0.000 0.875 100 D CB 1.164 42.121 40.800 0.261 0.000 0.984 100 D HN -0.152 8.139 8.370 0.158 0.174 0.508 101 K N -0.450 120.112 120.400 0.270 0.000 2.113 101 K HA -0.384 4.201 4.320 0.441 0.000 0.208 101 K C 1.895 178.566 176.600 0.118 0.000 1.047 101 K CA 3.935 60.401 56.287 0.299 0.000 0.928 101 K CB -0.193 32.491 32.500 0.305 0.000 0.716 101 K HN -0.104 8.316 8.250 0.284 0.000 0.446 102 T N -0.416 114.180 114.554 0.071 0.000 2.720 102 T HA -0.310 4.050 4.350 0.016 0.000 0.268 102 T C 1.453 176.116 174.700 -0.061 0.000 1.037 102 T CA 3.708 65.815 62.100 0.011 0.000 1.144 102 T CB -0.367 68.512 68.868 0.018 0.000 0.864 102 T HN -0.116 8.173 8.240 0.092 0.006 0.444 103 L N -0.014 121.163 121.223 -0.076 0.000 1.961 103 L HA -0.340 3.913 4.340 -0.145 0.000 0.210 103 L C 2.099 178.811 176.870 -0.264 0.000 1.072 103 L CA 2.804 57.551 54.840 -0.155 0.000 0.749 103 L CB -0.248 41.726 42.059 -0.143 0.000 0.889 103 L HN -0.407 7.668 8.230 -0.027 0.139 0.432 104 V N -1.832 117.890 119.914 -0.320 0.000 2.469 104 V HA -0.477 3.294 4.120 -0.582 0.000 0.251 104 V C 1.269 177.129 176.094 -0.390 0.000 1.064 104 V CA 3.584 65.615 62.300 -0.448 0.000 1.066 104 V CB -0.150 31.375 31.823 -0.498 0.000 0.667 104 V HN -0.522 7.511 8.190 -0.262 0.000 0.461 105 K N -0.276 119.961 120.400 -0.271 0.000 2.148 105 K HA -0.339 3.649 4.320 -0.554 0.000 0.204 105 K C 1.220 177.599 176.600 -0.367 0.000 1.050 105 K CA 2.854 58.922 56.287 -0.364 0.000 0.942 105 K CB -0.421 31.960 32.500 -0.200 0.000 0.724 105 K HN -0.006 7.941 8.250 -0.166 0.203 0.446 106 E N -3.627 116.404 120.200 -0.282 0.000 2.265 106 E HA -0.184 4.038 4.350 -0.213 0.000 0.196 106 E C 1.987 178.384 176.600 -0.340 0.000 0.996 106 E CA 2.096 58.343 56.400 -0.256 0.000 0.832 106 E CB -0.057 29.526 29.700 -0.196 0.000 0.756 106 E HN -0.411 7.718 8.360 -0.235 0.090 0.491 107 V N -2.049 117.593 119.914 -0.452 0.000 2.374 107 V HA -0.147 3.687 4.120 -0.476 0.000 0.241 107 V C 1.566 177.235 176.094 -0.708 0.000 1.034 107 V CA 2.247 64.209 62.300 -0.563 0.000 1.037 107 V CB 0.720 32.133 31.823 -0.684 0.000 0.682 107 V HN -0.418 7.329 8.190 -0.466 0.163 0.463 108 V N -1.051 118.435 119.914 -0.714 0.000 3.513 108 V HA -0.170 3.422 4.120 -0.881 0.000 0.311 108 V C 0.697 176.370 176.094 -0.702 0.000 1.218 108 V CA 0.892 62.746 62.300 -0.743 0.000 1.266 108 V CB -2.086 29.391 31.823 -0.577 0.000 1.074 108 V HN 0.099 7.898 8.190 -0.652 0.000 0.421 109 Q N 0.387 119.881 119.800 -0.510 0.000 2.234 109 Q HA -0.276 3.932 4.340 -0.220 0.000 0.206 109 Q C 0.587 176.608 176.000 0.036 0.000 0.980 109 Q CA 2.587 58.254 55.803 -0.226 0.000 0.869 109 Q CB -0.041 28.607 28.738 -0.150 0.000 0.912 109 Q HN -0.527 7.325 8.270 -0.515 0.108 0.436 110 N N 0.105 118.748 118.700 -0.095 0.000 3.103 110 N HA -0.150 4.703 4.740 0.188 0.000 0.305 110 N C -1.387 174.392 175.510 0.448 0.000 1.232 110 N CA -0.220 52.889 53.050 0.098 0.000 1.190 110 N CB -0.239 38.183 38.487 -0.109 0.000 1.461 110 N HN -0.403 7.701 8.380 -0.386 0.044 0.538 111 F N -0.296 119.833 119.950 0.298 0.000 2.715 111 F HA 0.379 5.314 4.527 0.681 0.000 0.318 111 F C -2.636 173.341 175.800 0.296 0.000 1.141 111 F CA -2.653 55.608 58.000 0.434 0.000 0.950 111 F CB 1.099 40.347 39.000 0.413 0.000 1.374 111 F HN -0.358 8.350 8.300 0.757 0.046 0.477 112 A N 0.354 123.225 122.820 0.085 0.000 1.988 112 A HA 0.051 4.317 4.320 -0.090 0.000 0.201 112 A C -0.605 176.730 177.584 -0.416 0.000 1.410 112 A CA 0.653 52.611 52.037 -0.132 0.000 0.832 112 A CB 1.581 20.570 19.000 -0.017 0.000 0.981 112 A HN 0.626 8.939 8.150 0.271 0.000 0.492 113 K N -4.696 115.450 120.400 -0.423 0.000 2.571 113 K HA 0.253 4.216 4.320 -0.596 0.000 0.289 113 K C -2.627 173.932 176.600 -0.069 0.000 1.028 113 K CA -0.808 55.255 56.287 -0.373 0.000 0.895 113 K CB 4.118 36.506 32.500 -0.187 0.000 1.534 113 K HN -0.395 7.725 8.250 -0.217 0.000 0.421 114 E N -1.117 119.134 120.200 0.085 0.000 2.320 114 E HA 0.869 5.607 4.350 0.408 -0.143 0.264 114 E C -1.336 175.386 176.600 0.204 0.000 0.923 114 E CA -1.667 54.911 56.400 0.297 0.000 0.796 114 E CB 3.050 33.000 29.700 0.416 0.000 1.262 114 E HN 0.060 8.412 8.360 -0.013 0.000 0.428 115 F N 0.829 120.843 119.950 0.106 0.000 2.626 115 F HA 0.216 4.756 4.527 0.021 0.000 0.311 115 F C -2.541 173.293 175.800 0.057 0.000 1.088 115 F CA -1.130 56.898 58.000 0.046 0.000 0.949 115 F CB 4.212 43.216 39.000 0.006 0.000 1.322 115 F HN 0.824 9.356 8.300 0.386 0.000 0.461 116 V N 4.163 124.298 119.914 0.368 0.000 2.577 116 V HA 0.605 5.006 4.120 0.163 -0.183 0.303 116 V C -1.268 175.015 176.094 0.316 0.000 1.042 116 V CA -1.161 61.267 62.300 0.214 0.000 0.872 116 V CB 2.617 34.466 31.823 0.043 0.000 0.998 116 V HN 0.147 8.516 8.190 0.298 0.000 0.423 117 I N 6.783 127.484 120.570 0.219 0.000 2.730 117 I HA 0.199 4.722 4.170 0.266 -0.193 0.298 117 I C -1.261 174.817 176.117 -0.066 0.000 1.089 117 I CA -0.894 60.543 61.300 0.228 0.000 1.041 117 I CB 4.482 42.692 38.000 0.350 0.000 1.235 117 I HN 0.898 9.188 8.210 0.135 0.000 0.423 118 S N 2.144 117.783 115.700 -0.102 0.000 2.744 118 S HA 0.302 4.206 4.470 -1.133 -0.113 0.265 118 S C -0.739 173.827 174.600 -0.057 0.000 1.065 118 S CA -0.092 57.851 58.200 -0.429 0.000 1.191 118 S CB 2.576 65.622 63.200 -0.257 0.000 1.150 118 S HN 0.927 9.693 8.310 0.086 -0.404 0.646 119 D N 0.961 121.528 120.400 0.279 0.000 2.661 119 D HA 0.168 5.028 4.640 0.367 0.000 0.228 119 D C -0.980 175.524 176.300 0.340 0.000 1.183 119 D CA -1.480 52.708 54.000 0.314 0.000 0.844 119 D CB 3.691 44.581 40.800 0.150 0.000 1.555 119 D HN -0.700 7.954 8.370 0.293 -0.108 0.453 120 R N 1.404 122.039 120.500 0.225 0.000 2.096 120 R HA -0.317 4.098 4.340 0.124 0.000 0.235 120 R C 1.831 178.214 176.300 0.138 0.000 1.127 120 R CA 3.102 59.282 56.100 0.134 0.000 0.968 120 R CB 0.297 30.631 30.300 0.056 0.000 0.861 120 R HN 0.486 8.873 8.270 0.194 0.000 0.440 121 K N -4.059 116.410 120.400 0.114 0.000 2.148 121 K HA -0.248 4.123 4.320 0.084 0.000 0.204 121 K C 0.779 177.455 176.600 0.126 0.000 1.050 121 K CA 2.761 59.096 56.287 0.079 0.000 0.942 121 K CB -0.190 32.315 32.500 0.008 0.000 0.724 121 K HN 0.055 8.749 8.250 0.104 -0.381 0.446 122 E N -2.983 117.330 120.200 0.188 0.000 2.285 122 E HA -0.158 4.362 4.350 0.283 0.000 0.194 122 E C 1.206 178.093 176.600 0.477 0.000 0.997 122 E CA 1.462 58.068 56.400 0.344 0.000 0.845 122 E CB 0.292 30.150 29.700 0.264 0.000 0.782 122 E HN -0.571 7.758 8.360 0.180 0.139 0.491 123 L N -1.872 119.541 121.223 0.317 0.000 2.341 123 L HA 0.030 4.443 4.340 0.122 0.000 0.214 123 L C -0.129 176.830 176.870 0.148 0.000 1.115 123 L CA 0.464 55.422 54.840 0.196 0.000 0.820 123 L CB 0.602 42.771 42.059 0.184 0.000 0.944 123 L HN -0.619 7.613 8.230 0.283 0.168 0.452 124 E N -0.298 120.039 120.200 0.228 0.000 2.493 124 E HA -0.250 4.203 4.350 0.172 0.000 0.255 124 E C 0.940 177.506 176.600 -0.056 0.000 0.999 124 E CA 0.660 57.160 56.400 0.166 0.000 0.934 124 E CB -0.537 29.302 29.700 0.231 0.000 0.940 124 E HN -0.687 7.858 8.360 0.309 0.000 0.473 125 E N 4.028 124.092 120.200 -0.227 0.000 2.267 125 E HA -0.425 3.576 4.350 -0.581 0.000 0.197 125 E C 1.187 177.639 176.600 -0.247 0.000 0.998 125 E CA 3.942 60.081 56.400 -0.435 0.000 0.830 125 E CB -0.024 29.319 29.700 -0.596 0.000 0.751 125 E HN 0.398 8.682 8.360 -0.125 0.000 0.491 126 D N -1.230 119.118 120.400 -0.086 0.000 2.078 126 D HA -0.260 4.357 4.640 -0.039 0.000 0.193 126 D C 1.885 178.198 176.300 0.022 0.000 0.990 126 D CA 3.484 57.480 54.000 -0.006 0.000 0.827 126 D CB -0.026 40.808 40.800 0.056 0.000 0.975 126 D HN 0.168 8.482 8.370 -0.025 0.041 0.451 127 F N -2.561 117.387 119.950 -0.004 0.000 2.325 127 F HA -0.011 4.532 4.527 0.027 0.000 0.299 127 F C 1.306 177.126 175.800 0.034 0.000 1.090 127 F CA 1.388 59.402 58.000 0.023 0.000 1.392 127 F CB -0.510 38.512 39.000 0.036 0.000 1.053 127 F HN -0.886 7.633 8.300 0.365 0.000 0.521 128 I N 1.781 121.693 120.570 -1.097 0.000 2.335 128 I HA -0.674 2.966 4.170 -0.883 0.000 0.251 128 I C 1.801 177.710 176.117 -0.347 0.000 1.129 128 I CA 4.149 64.931 61.300 -0.865 0.000 1.402 128 I CB -0.730 36.697 38.000 -0.953 0.000 1.069 128 I HN -0.646 6.882 8.210 -1.106 0.019 0.424 129 K N -0.334 119.990 120.400 -0.127 0.000 1.991 129 K HA -0.444 4.059 4.320 0.304 0.000 0.212 129 K C 2.375 178.989 176.600 0.024 0.000 1.049 129 K CA 4.102 60.445 56.287 0.092 0.000 0.932 129 K CB -0.511 32.046 32.500 0.095 0.000 0.717 129 K HN -0.100 8.045 8.250 -0.162 0.007 0.441 130 S N -1.121 114.593 115.700 0.022 0.000 2.402 130 S HA -0.252 4.250 4.470 0.054 0.000 0.229 130 S C 2.002 176.626 174.600 0.040 0.000 1.021 130 S CA 2.909 61.140 58.200 0.052 0.000 0.974 130 S CB -0.440 62.814 63.200 0.089 0.000 0.800 130 S HN -0.578 7.740 8.310 0.015 0.000 0.484 131 E N 2.757 122.975 120.200 0.029 0.000 2.077 131 E HA -0.253 4.142 4.350 0.074 0.000 0.193 131 E C 2.112 178.705 176.600 -0.012 0.000 0.989 131 E CA 2.619 59.051 56.400 0.054 0.000 0.800 131 E CB -0.328 29.458 29.700 0.143 0.000 0.746 131 E HN 0.045 8.228 8.360 -0.011 0.171 0.452 132 L N -2.245 118.931 121.223 -0.078 0.000 2.275 132 L HA -0.312 3.946 4.340 -0.137 0.000 0.215 132 L C 2.014 178.824 176.870 -0.100 0.000 1.119 132 L CA 2.441 57.180 54.840 -0.169 0.000 0.790 132 L CB -0.388 41.379 42.059 -0.488 0.000 0.919 132 L HN 0.499 8.549 8.230 -0.113 0.113 0.443 133 K N -0.541 119.836 120.400 -0.039 0.000 2.007 133 K HA -0.292 4.018 4.320 -0.016 0.000 0.206 133 K C 2.471 179.063 176.600 -0.013 0.000 1.047 133 K CA 3.570 59.851 56.287 -0.010 0.000 0.937 133 K CB -0.135 32.379 32.500 0.024 0.000 0.718 133 K HN -0.377 7.694 8.250 -0.026 0.163 0.438 134 K N -0.435 119.964 120.400 -0.001 0.000 2.001 134 K HA -0.349 3.978 4.320 0.012 0.000 0.214 134 K C 2.588 179.170 176.600 -0.030 0.000 1.050 134 K CA 2.962 59.249 56.287 -0.001 0.000 0.934 134 K CB -0.108 32.399 32.500 0.010 0.000 0.718 134 K HN 0.116 8.266 8.250 0.010 0.106 0.443 135 A N -3.656 119.130 122.820 -0.056 0.000 2.172 135 A HA -0.079 4.196 4.320 -0.076 0.000 0.216 135 A C 1.708 179.246 177.584 -0.077 0.000 1.154 135 A CA 1.757 53.745 52.037 -0.081 0.000 0.701 135 A CB -0.519 18.408 19.000 -0.121 0.000 0.789 135 A HN 0.190 8.202 8.150 -0.055 0.106 0.465 136 G N -2.223 106.538 108.800 -0.066 0.000 2.518 136 G HA2 0.182 4.100 3.960 -0.070 0.000 0.213 136 G HA3 0.182 4.174 3.960 -0.056 -0.066 0.213 136 G C -0.579 174.293 174.900 -0.048 0.000 1.226 136 G CA -0.287 44.777 45.100 -0.061 0.000 0.822 136 G HN -0.344 7.702 8.290 -0.056 0.210 0.546 137 G N -1.588 107.188 108.800 -0.041 0.000 2.345 137 G HA2 -0.130 3.812 3.960 -0.029 0.000 0.310 137 G HA3 -0.130 3.806 3.960 -0.040 0.000 0.310 137 G C -3.178 171.691 174.900 -0.052 0.000 1.476 137 G CA -0.126 44.951 45.100 -0.038 0.000 0.978 137 G HN -0.143 8.124 8.290 -0.038 0.000 0.656 138 A N -0.776 122.006 122.820 -0.064 0.000 2.602 138 A HA 0.368 4.581 4.320 -0.178 0.000 0.290 138 A C -2.340 175.151 177.584 -0.156 0.000 1.114 138 A CA -0.617 51.336 52.037 -0.139 0.000 0.683 138 A CB 2.343 21.281 19.000 -0.102 0.000 1.281 138 A HN 0.022 8.144 8.150 -0.046 0.000 0.416 139 N N -0.748 117.763 118.700 -0.315 0.000 2.484 139 N HA 0.092 4.780 4.740 -0.086 0.000 0.269 139 N C -2.539 172.675 175.510 -0.494 0.000 1.237 139 N CA 0.112 53.023 53.050 -0.232 0.000 0.838 139 N CB 1.806 40.209 38.487 -0.141 0.000 1.593 139 N HN 0.091 8.139 8.380 -0.555 0.000 0.485 140 Y N -0.455 119.845 120.300 0.001 0.000 2.484 140 Y HA 0.165 4.716 4.550 0.001 0.000 0.348 140 Y C -1.499 174.402 175.900 0.001 0.000 1.103 140 Y CA -0.084 58.016 58.100 0.001 0.000 1.317 140 Y CB 0.866 39.327 38.460 0.001 0.000 1.096 140 Y HN 0.101 8.420 8.280 0.066 0.000 0.568 141 D N 2.336 122.793 120.400 0.094 0.000 2.837 141 D HA 0.215 4.899 4.640 0.072 0.000 0.220 141 D C -1.478 174.846 176.300 0.039 0.000 1.236 141 D CA 0.138 54.174 54.000 0.061 0.000 0.838 141 D CB 2.411 43.233 40.800 0.036 0.000 1.647 141 D HN 0.078 8.544 8.370 0.048 -0.067 0.486 142 A N 4.954 127.796 122.820 0.035 0.000 3.399 142 A HA 0.173 4.503 4.320 0.017 0.000 0.262 142 A C -1.348 176.248 177.584 0.019 0.000 1.145 142 A CA 0.474 52.527 52.037 0.025 0.000 0.916 142 A CB 1.398 20.418 19.000 0.033 0.000 1.360 142 A HN 0.014 8.184 8.150 0.035 0.000 0.628 143 Q N -0.369 119.440 119.800 0.015 0.000 2.626 143 Q HA 0.263 4.610 4.340 0.011 0.000 0.300 143 Q C -1.056 174.949 176.000 0.008 0.000 0.988 143 Q CA -0.102 55.708 55.803 0.012 0.000 0.761 143 Q CB 2.135 30.881 28.738 0.012 0.000 1.494 143 Q HN -0.293 7.985 8.270 0.013 0.000 0.439 144 T N -1.361 113.197 114.554 0.007 0.000 5.218 144 T HA -0.263 4.091 4.350 0.005 0.000 0.272 144 T C -1.543 173.160 174.700 0.005 0.000 2.065 144 T CA 0.390 62.494 62.100 0.005 0.000 3.543 144 T CB -0.749 68.122 68.868 0.005 0.000 0.904 144 T HN 0.317 8.562 8.240 0.007 0.000 1.054 145 E N 0.000 120.203 120.200 0.005 0.000 2.725 145 E HA 0.000 4.352 4.350 0.004 0.000 0.291 145 E CA 0.000 56.403 56.400 0.005 0.000 0.976 145 E CB 0.000 29.703 29.700 0.004 0.000 0.812 145 E HN 0.000 8.364 8.360 0.006 0.000 0.440