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 1jas_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTPARRRLM RDFKRLQEDP PVGVSGAPSE NNIMQWNAVI FGPEGTPFED DATA SEQUENCE GTFKLVIEFS EEYPNKPPTV RFLSKMFHPN VYADGSICLD ILQNRWSPTY DATA SEQUENCE DVSSILTSIQ SLLDEPNPNS PANSQAAQLY QENKREYEKR VSAIVEQSWN DATA SEQUENCE DS 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 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 S N 3.578 119.286 115.700 0.014 0.000 2.544 2 S HA 0.060 4.540 4.470 0.017 0.000 0.290 2 S C -0.912 173.700 174.600 0.021 0.000 1.276 2 S CA 0.624 58.834 58.200 0.017 0.000 1.075 2 S CB 0.261 63.471 63.200 0.017 0.000 0.849 2 S HN 0.128 8.445 8.310 0.013 0.000 0.494 3 T N 6.848 121.417 114.554 0.025 0.000 2.792 3 T HA 0.298 4.666 4.350 0.030 0.000 0.280 3 T C -0.562 174.161 174.700 0.040 0.000 0.990 3 T CA -2.902 59.217 62.100 0.031 0.000 0.960 3 T CB 1.343 70.230 68.868 0.032 0.000 0.939 3 T HN -0.282 7.973 8.240 0.024 0.000 0.439 4 P HA -0.087 4.361 4.420 0.045 0.000 0.217 4 P C 0.732 178.076 177.300 0.073 0.000 1.150 4 P CA 2.160 65.290 63.100 0.050 0.000 0.832 4 P CB 0.136 31.861 31.700 0.043 0.000 0.787 5 A N -0.369 122.502 122.820 0.086 0.000 1.859 5 A HA -0.291 4.144 4.320 0.192 0.000 0.217 5 A C 2.207 179.845 177.584 0.090 0.000 1.198 5 A CA 3.216 55.327 52.037 0.124 0.000 0.629 5 A CB -0.801 18.263 19.000 0.106 0.000 0.830 5 A HN 0.255 8.449 8.150 0.073 0.000 0.446 6 R N -2.214 118.319 120.500 0.054 0.000 2.096 6 R HA -0.389 3.963 4.340 0.019 0.000 0.240 6 R C 2.533 178.864 176.300 0.052 0.000 1.139 6 R CA 3.479 59.600 56.100 0.036 0.000 0.952 6 R CB -0.383 29.933 30.300 0.027 0.000 0.854 6 R HN 0.130 8.432 8.270 0.052 0.000 0.436 7 R N -1.657 118.879 120.500 0.060 0.000 2.073 7 R HA -0.291 4.087 4.340 0.064 0.000 0.234 7 R C 2.578 178.934 176.300 0.093 0.000 1.134 7 R CA 2.857 58.997 56.100 0.067 0.000 0.952 7 R CB -0.523 29.809 30.300 0.055 0.000 0.850 7 R HN -0.299 8.004 8.270 0.055 0.000 0.433 8 R N -0.022 120.546 120.500 0.113 0.000 2.082 8 R HA -0.280 4.133 4.340 0.121 0.000 0.234 8 R C 2.535 178.948 176.300 0.187 0.000 1.136 8 R CA 3.248 59.443 56.100 0.159 0.000 0.935 8 R CB -0.615 29.813 30.300 0.213 0.000 0.842 8 R HN -0.055 8.208 8.270 0.108 0.073 0.430 9 L N -1.135 120.157 121.223 0.115 0.000 2.079 9 L HA -0.317 3.971 4.340 -0.086 0.000 0.210 9 L C 2.531 179.549 176.870 0.246 0.000 1.081 9 L CA 3.130 57.973 54.840 0.004 0.000 0.752 9 L CB -0.181 41.748 42.059 -0.217 0.000 0.896 9 L HN 0.139 8.424 8.230 0.093 0.000 0.433 10 M N -2.768 116.950 119.600 0.197 0.000 2.319 10 M HA -0.321 4.348 4.480 0.315 0.000 0.265 10 M C 2.581 179.044 176.300 0.270 0.000 1.068 10 M CA 2.988 58.432 55.300 0.241 0.000 1.118 10 M CB -0.972 31.704 32.600 0.127 0.000 1.395 10 M HN -0.204 8.164 8.290 0.129 0.000 0.435 11 R N 0.065 120.679 120.500 0.189 0.000 2.066 11 R HA -0.318 4.100 4.340 0.130 0.000 0.232 11 R C 2.227 178.623 176.300 0.159 0.000 1.131 11 R CA 3.616 59.804 56.100 0.147 0.000 0.955 11 R CB -0.583 29.779 30.300 0.103 0.000 0.851 11 R HN -0.113 8.137 8.270 0.165 0.119 0.432 12 D N -0.024 120.492 120.400 0.193 0.000 2.104 12 D HA -0.264 4.452 4.640 0.127 0.000 0.194 12 D C 2.100 178.551 176.300 0.252 0.000 0.994 12 D CA 3.614 57.723 54.000 0.182 0.000 0.830 12 D CB -0.358 40.533 40.800 0.153 0.000 0.959 12 D HN -0.052 8.435 8.370 0.196 0.000 0.452 13 F N 1.890 122.033 119.950 0.323 0.000 2.043 13 F HA -0.517 4.343 4.527 0.555 0.000 0.297 13 F C 1.337 177.242 175.800 0.175 0.000 1.121 13 F CA 3.359 61.577 58.000 0.364 0.000 1.199 13 F CB 0.017 39.171 39.000 0.255 0.000 0.968 13 F HN 0.352 8.895 8.300 0.584 0.108 0.478 14 K N -1.329 119.022 120.400 -0.082 0.000 2.063 14 K HA -0.399 3.716 4.320 -0.342 0.000 0.208 14 K C 2.715 179.228 176.600 -0.144 0.000 1.048 14 K CA 3.002 59.194 56.287 -0.158 0.000 0.928 14 K CB -0.551 31.965 32.500 0.026 0.000 0.713 14 K HN -0.374 7.949 8.250 0.221 0.059 0.442 15 R N -0.486 119.984 120.500 -0.050 0.000 2.070 15 R HA -0.282 4.038 4.340 -0.033 0.000 0.233 15 R C 2.272 178.539 176.300 -0.055 0.000 1.137 15 R CA 3.295 59.377 56.100 -0.031 0.000 0.945 15 R CB -0.199 30.108 30.300 0.013 0.000 0.845 15 R HN -0.156 8.119 8.270 0.009 0.000 0.430 16 L N 0.068 121.262 121.223 -0.049 0.000 2.042 16 L HA -0.266 4.077 4.340 0.005 0.000 0.210 16 L C 1.650 178.450 176.870 -0.116 0.000 1.076 16 L CA 2.994 57.814 54.840 -0.033 0.000 0.749 16 L CB -0.364 41.736 42.059 0.068 0.000 0.893 16 L HN 0.326 8.548 8.230 -0.013 0.000 0.432 17 Q N -1.893 117.736 119.800 -0.284 0.000 2.230 17 Q HA -0.240 3.977 4.340 -0.206 0.000 0.202 17 Q C 1.946 177.854 176.000 -0.153 0.000 0.963 17 Q CA 2.610 58.238 55.803 -0.292 0.000 0.866 17 Q CB 0.156 28.537 28.738 -0.596 0.000 0.931 17 Q HN 0.065 8.084 8.270 -0.419 0.000 0.452 18 E N -2.219 117.908 120.200 -0.122 0.000 2.170 18 E HA -0.090 4.224 4.350 -0.059 0.000 0.191 18 E C 0.427 177.001 176.600 -0.043 0.000 0.981 18 E CA 0.666 57.026 56.400 -0.067 0.000 0.830 18 E CB 0.731 30.401 29.700 -0.051 0.000 0.775 18 E HN -0.472 7.706 8.360 -0.139 0.099 0.470 19 D N 0.298 120.673 120.400 -0.040 0.000 2.517 19 D HA 0.425 5.055 4.640 -0.016 0.000 0.301 19 D C -2.476 173.819 176.300 -0.009 0.000 1.202 19 D CA -2.581 51.407 54.000 -0.019 0.000 0.910 19 D CB 0.984 41.776 40.800 -0.012 0.000 1.021 19 D HN -0.118 8.219 8.370 -0.054 0.000 0.499 20 P HA 0.585 5.093 4.420 0.015 -0.079 0.285 20 P C -2.167 175.143 177.300 0.016 0.000 1.259 20 P CA -1.523 61.580 63.100 0.006 0.000 0.794 20 P CB -0.232 31.467 31.700 -0.002 0.000 0.940 21 P HA 0.187 4.625 4.420 0.031 0.000 0.279 21 P C -1.414 175.900 177.300 0.023 0.000 1.282 21 P CA -0.565 62.556 63.100 0.036 0.000 0.788 21 P CB 0.930 32.664 31.700 0.057 0.000 1.139 22 V N -0.091 119.835 119.914 0.021 0.000 2.667 22 V HA 0.195 4.290 4.120 -0.043 0.000 0.308 22 V C 1.076 177.164 176.094 -0.011 0.000 1.048 22 V CA -0.834 61.456 62.300 -0.017 0.000 0.928 22 V CB 1.309 33.122 31.823 -0.016 0.000 1.004 22 V HN -0.171 8.041 8.190 0.037 0.000 0.444 23 G N 3.146 111.855 108.800 -0.151 0.000 2.189 23 G HA2 -0.226 3.261 3.960 -0.789 0.000 0.267 23 G HA3 -0.226 3.764 3.960 0.050 0.000 0.267 23 G C -1.747 173.223 174.900 0.117 0.000 0.975 23 G CA 0.899 45.875 45.100 -0.207 0.000 0.644 23 G HN 0.398 8.544 8.290 -0.240 0.000 0.537 24 V N -7.061 112.904 119.914 0.086 0.000 2.925 24 V HA 0.829 5.187 4.120 0.143 -0.152 0.311 24 V C -2.447 173.700 176.094 0.088 0.000 1.104 24 V CA -2.895 59.475 62.300 0.117 0.000 0.954 24 V CB 3.127 35.027 31.823 0.129 0.000 1.022 24 V HN -0.773 7.349 8.190 0.042 0.093 0.427 25 S N 1.744 117.508 115.700 0.107 0.000 2.667 25 S HA 0.382 4.921 4.470 0.115 0.000 0.292 25 S C -1.878 172.823 174.600 0.168 0.000 1.126 25 S CA -1.028 57.244 58.200 0.119 0.000 0.881 25 S CB 3.178 66.435 63.200 0.094 0.000 1.132 25 S HN 0.231 8.615 8.310 0.123 0.000 0.492 26 G N -1.200 107.738 108.800 0.230 0.000 2.766 26 G HA2 0.706 4.964 3.960 0.272 0.000 0.297 26 G HA3 0.706 4.916 3.960 0.416 0.000 0.297 26 G C -2.791 172.354 174.900 0.408 0.000 1.431 26 G CA -0.067 45.238 45.100 0.341 0.000 1.042 26 G HN -0.027 8.394 8.290 0.219 0.000 0.542 27 A N 1.705 124.677 122.820 0.253 0.000 2.569 27 A HA 0.759 5.000 4.320 -0.132 0.000 0.290 27 A C -3.124 174.085 177.584 -0.625 0.000 1.136 27 A CA -3.037 48.921 52.037 -0.131 0.000 0.710 27 A CB 1.787 20.764 19.000 -0.038 0.000 1.303 27 A HN 0.592 8.888 8.150 0.242 0.000 0.413 28 P HA 0.041 3.585 4.420 -1.461 0.000 0.274 28 P C -0.802 176.200 177.300 -0.497 0.000 1.256 28 P CA -0.889 61.464 63.100 -1.245 0.000 0.795 28 P CB 1.026 31.924 31.700 -1.336 0.000 1.038 29 S N 1.023 116.554 115.700 -0.283 0.000 2.592 29 S HA -0.164 4.233 4.470 -0.122 0.000 0.256 29 S C 1.024 175.503 174.600 -0.201 0.000 1.369 29 S CA 1.201 59.304 58.200 -0.161 0.000 0.984 29 S CB 0.880 64.036 63.200 -0.072 0.000 0.919 29 S HN -0.106 8.062 8.310 -0.236 0.000 0.576 30 E N 1.033 121.153 120.200 -0.135 0.000 2.046 30 E HA -0.127 4.127 4.350 -0.160 0.000 0.190 30 E C 0.967 177.494 176.600 -0.122 0.000 0.982 30 E CA 2.800 59.123 56.400 -0.129 0.000 0.800 30 E CB 0.221 29.870 29.700 -0.084 0.000 0.756 30 E HN 0.300 8.602 8.360 -0.097 0.000 0.449 31 N N -3.355 115.291 118.700 -0.090 0.000 2.545 31 N HA -0.016 4.677 4.740 -0.079 0.000 0.190 31 N C -0.145 175.327 175.510 -0.063 0.000 1.043 31 N CA 0.226 53.233 53.050 -0.071 0.000 0.879 31 N CB 0.816 39.274 38.487 -0.047 0.000 1.210 31 N HN -0.173 8.161 8.380 -0.077 0.000 0.437 32 N N 0.054 118.724 118.700 -0.050 0.000 2.467 32 N HA -0.032 4.699 4.740 -0.015 0.000 0.262 32 N C -0.893 174.596 175.510 -0.035 0.000 1.234 32 N CA 0.288 53.324 53.050 -0.023 0.000 0.952 32 N CB 0.613 39.102 38.487 0.004 0.000 1.158 32 N HN -0.314 8.035 8.380 -0.052 0.000 0.463 33 I N -0.400 120.181 120.570 0.018 0.000 4.730 33 I HA 0.136 4.303 4.170 -0.007 0.000 0.332 33 I C 0.199 176.458 176.117 0.237 0.000 1.299 33 I CA 0.359 61.697 61.300 0.064 0.000 1.294 33 I CB 1.250 39.253 38.000 0.005 0.000 1.317 33 I HN 0.193 8.424 8.210 0.035 0.000 0.457 34 M N -0.314 119.391 119.600 0.175 0.000 2.460 34 M HA -0.207 4.407 4.480 0.223 0.000 0.263 34 M C -0.794 175.704 176.300 0.329 0.000 1.071 34 M CA 1.549 56.982 55.300 0.221 0.000 1.096 34 M CB -0.548 32.126 32.600 0.123 0.000 1.408 34 M HN -0.163 8.191 8.290 0.106 0.000 0.463 35 Q N -2.148 117.840 119.800 0.313 0.000 2.320 35 Q HA 0.475 5.123 4.340 0.207 -0.183 0.268 35 Q C -1.486 174.733 176.000 0.365 0.000 1.023 35 Q CA -1.261 54.693 55.803 0.251 0.000 0.744 35 Q CB 2.194 30.997 28.738 0.109 0.000 1.246 35 Q HN -0.451 7.896 8.270 0.249 0.072 0.462 36 W N 5.344 126.700 121.300 0.093 0.000 2.578 36 W HA 0.213 5.041 4.660 0.072 -0.125 0.353 36 W C -0.813 175.726 176.519 0.034 0.000 1.088 36 W CA -1.277 56.128 57.345 0.100 0.000 1.235 36 W CB 2.949 32.557 29.460 0.246 0.000 1.362 36 W HN 1.070 9.502 8.180 0.421 0.000 0.592 37 N N 0.770 119.604 118.700 0.224 0.000 2.314 37 N HA 0.599 5.575 4.740 0.122 -0.163 0.294 37 N C -1.974 173.637 175.510 0.170 0.000 1.029 37 N CA -0.399 52.734 53.050 0.139 0.000 0.845 37 N CB 4.030 42.554 38.487 0.062 0.000 1.321 37 N HN 0.926 9.293 8.380 0.158 0.108 0.481 38 A N 3.190 126.096 122.820 0.144 0.000 2.556 38 A HA 0.471 4.962 4.320 0.173 -0.068 0.294 38 A C -2.940 174.718 177.584 0.124 0.000 1.091 38 A CA -1.241 50.887 52.037 0.152 0.000 0.704 38 A CB 3.864 22.960 19.000 0.161 0.000 1.300 38 A HN 0.995 9.089 8.150 0.106 0.119 0.406 39 V N -0.551 119.445 119.914 0.137 0.000 2.925 39 V HA 0.903 5.320 4.120 0.175 -0.192 0.311 39 V C -1.440 174.761 176.094 0.178 0.000 1.104 39 V CA -1.238 61.156 62.300 0.157 0.000 0.954 39 V CB 4.657 36.561 31.823 0.135 0.000 1.022 39 V HN 0.660 8.830 8.190 0.141 0.106 0.427 40 I N 2.248 122.963 120.570 0.241 0.000 2.802 40 I HA 0.703 5.202 4.170 0.267 -0.169 0.298 40 I C -1.896 174.468 176.117 0.411 0.000 1.176 40 I CA -1.527 59.940 61.300 0.278 0.000 1.025 40 I CB 4.396 42.511 38.000 0.191 0.000 1.243 40 I HN 0.149 8.527 8.210 0.281 0.000 0.424 41 F N 3.881 123.931 119.950 0.167 0.000 2.541 41 F HA 0.907 5.785 4.527 0.301 -0.170 0.331 41 F C -1.130 174.768 175.800 0.162 0.000 1.057 41 F CA -4.204 53.920 58.000 0.206 0.000 0.975 41 F CB 2.470 41.569 39.000 0.165 0.000 1.246 41 F HN -0.031 8.697 8.300 0.713 0.000 0.484 42 G N -0.180 108.456 108.800 -0.273 0.000 2.398 42 G HA2 0.040 3.847 3.960 -0.254 0.000 0.246 42 G HA3 0.040 3.928 3.960 -0.108 0.007 0.246 42 G C -1.475 172.765 174.900 -1.099 0.000 1.289 42 G CA -1.571 43.285 45.100 -0.405 0.000 0.869 42 G HN -0.203 8.075 8.290 -0.020 0.000 0.543 43 P HA 0.054 4.085 4.420 -0.649 0.000 0.273 43 P C -0.937 176.216 177.300 -0.244 0.000 1.250 43 P CA -0.935 61.900 63.100 -0.442 0.000 0.793 43 P CB 1.199 32.845 31.700 -0.091 0.000 1.011 44 E N -0.326 119.837 120.200 -0.062 0.000 2.452 44 E HA -0.355 3.992 4.350 -0.005 0.000 0.261 44 E C 0.930 177.526 176.600 -0.008 0.000 0.987 44 E CA 1.538 57.940 56.400 0.003 0.000 0.926 44 E CB -0.873 28.868 29.700 0.068 0.000 0.934 44 E HN 0.155 8.536 8.360 0.035 0.000 0.452 45 G N 3.359 112.155 108.800 -0.008 0.000 2.225 45 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.254 45 G HA3 -0.406 3.553 3.960 -0.003 0.000 0.254 45 G C 0.038 174.919 174.900 -0.031 0.000 0.988 45 G CA 0.031 45.124 45.100 -0.011 0.000 0.625 45 G HN 0.632 8.921 8.290 -0.003 0.000 0.527 46 T N 0.736 115.266 114.554 -0.039 0.000 2.849 46 T HA 0.409 4.727 4.350 -0.054 0.000 0.284 46 T C -0.324 174.281 174.700 -0.158 0.000 1.004 46 T CA -2.421 59.647 62.100 -0.053 0.000 1.021 46 T CB 0.765 69.681 68.868 0.080 0.000 1.013 46 T HN -0.504 7.629 8.240 -0.046 0.079 0.527 47 P HA -0.003 4.266 4.420 -0.252 0.000 0.234 47 P C -1.108 175.909 177.300 -0.472 0.000 1.167 47 P CA 1.013 63.837 63.100 -0.461 0.000 0.763 47 P CB -0.062 31.284 31.700 -0.590 0.000 0.835 48 F N -6.044 113.890 119.950 -0.026 0.000 2.727 48 F HA 0.148 4.732 4.527 0.094 0.000 0.302 48 F C 1.324 177.121 175.800 -0.005 0.000 1.097 48 F CA -1.287 56.722 58.000 0.015 0.000 1.330 48 F CB -0.372 38.581 39.000 -0.080 0.000 1.084 48 F HN -0.921 7.156 8.300 -0.214 0.095 0.578 49 E N -0.528 119.701 120.200 0.048 0.000 2.130 49 E HA -0.319 4.007 4.350 -0.242 -0.121 0.196 49 E C 0.564 177.230 176.600 0.109 0.000 0.998 49 E CA 2.277 58.656 56.400 -0.035 0.000 0.806 49 E CB -0.744 28.951 29.700 -0.008 0.000 0.738 49 E HN -0.746 7.550 8.360 -0.007 0.060 0.459 50 D N -0.563 119.957 120.400 0.200 0.000 2.162 50 D HA -0.054 4.793 4.640 0.346 0.000 0.205 50 D C 0.725 177.211 176.300 0.311 0.000 0.964 50 D CA 0.694 54.886 54.000 0.319 0.000 0.847 50 D CB 0.089 41.143 40.800 0.424 0.000 0.988 50 D HN -0.007 8.440 8.370 0.161 0.019 0.480 51 G N -0.074 108.829 108.800 0.172 0.000 2.442 51 G HA2 -0.009 3.835 3.960 -0.194 0.000 0.249 51 G HA3 -0.009 3.907 3.960 -0.075 0.000 0.249 51 G C -1.378 173.609 174.900 0.145 0.000 1.263 51 G CA 0.038 45.133 45.100 -0.008 0.000 0.846 51 G HN -0.724 7.666 8.290 0.167 0.000 0.555 52 T N 5.305 119.820 114.554 -0.066 0.000 2.856 52 T HA 0.629 5.339 4.350 0.353 -0.149 0.283 52 T C -1.635 172.933 174.700 -0.219 0.000 1.008 52 T CA -0.912 61.240 62.100 0.086 0.000 0.997 52 T CB 2.615 71.561 68.868 0.129 0.000 0.992 52 T HN -0.214 7.904 8.240 -0.203 0.000 0.454 53 F N 2.294 122.295 119.950 0.085 0.000 2.546 53 F HA 0.200 4.761 4.527 0.057 0.000 0.320 53 F C -1.743 174.140 175.800 0.137 0.000 1.076 53 F CA -1.111 56.943 58.000 0.090 0.000 0.928 53 F CB 3.958 43.001 39.000 0.072 0.000 1.189 53 F HN 0.868 9.448 8.300 0.466 0.000 0.465 54 K N 1.592 122.168 120.400 0.294 0.000 2.397 54 K HA 0.757 5.332 4.320 0.180 -0.147 0.253 54 K C -1.831 174.904 176.600 0.226 0.000 0.932 54 K CA -1.458 54.951 56.287 0.204 0.000 0.795 54 K CB 3.154 35.727 32.500 0.120 0.000 1.159 54 K HN 0.842 9.267 8.250 0.292 0.000 0.424 55 L N 3.867 125.158 121.223 0.114 0.000 2.327 55 L HA 0.798 5.245 4.340 -0.035 -0.129 0.258 55 L C -1.765 175.103 176.870 -0.003 0.000 1.024 55 L CA -1.190 53.637 54.840 -0.021 0.000 0.825 55 L CB 4.703 46.659 42.059 -0.172 0.000 1.386 55 L HN 0.937 9.133 8.230 0.106 0.097 0.417 56 V N 0.384 120.263 119.914 -0.058 0.000 2.735 56 V HA 0.776 5.088 4.120 0.039 -0.169 0.310 56 V C -2.313 173.707 176.094 -0.123 0.000 1.061 56 V CA -3.139 59.144 62.300 -0.028 0.000 0.913 56 V CB 4.013 35.831 31.823 -0.008 0.000 1.005 56 V HN 0.814 8.921 8.190 -0.139 0.000 0.428 57 I N 7.573 128.071 120.570 -0.119 0.000 2.359 57 I HA 0.425 4.454 4.170 -0.435 -0.120 0.294 57 I C -0.957 174.860 176.117 -0.501 0.000 0.987 57 I CA -3.056 57.995 61.300 -0.415 0.000 1.225 57 I CB -0.184 37.480 38.000 -0.561 0.000 1.366 57 I HN 0.497 8.617 8.210 0.041 0.115 0.466 58 E N 6.499 126.352 120.200 -0.578 0.000 2.129 58 E HA 0.535 4.900 4.350 -0.209 -0.140 0.268 58 E C -1.096 175.197 176.600 -0.511 0.000 0.900 58 E CA -1.187 54.984 56.400 -0.380 0.000 0.755 58 E CB 2.158 31.730 29.700 -0.214 0.000 1.117 58 E HN 0.672 8.557 8.360 -0.598 0.117 0.410 59 F N 3.845 123.714 119.950 -0.135 0.000 2.509 59 F HA 0.230 4.666 4.527 -0.150 0.000 0.334 59 F C -0.604 175.156 175.800 -0.067 0.000 1.060 59 F CA -0.991 56.911 58.000 -0.162 0.000 0.997 59 F CB 2.312 41.107 39.000 -0.342 0.000 1.271 59 F HN 0.735 9.052 8.300 0.029 0.000 0.488 60 S N -0.740 115.096 115.700 0.227 0.000 2.709 60 S HA 0.207 4.743 4.470 0.110 0.000 0.302 60 S C -0.728 173.979 174.600 0.179 0.000 1.127 60 S CA -1.519 56.774 58.200 0.155 0.000 0.905 60 S CB 3.184 66.454 63.200 0.118 0.000 1.151 60 S HN -0.400 8.115 8.310 0.342 0.000 0.510 61 E N -1.358 118.919 120.200 0.129 0.000 2.158 61 E HA -0.179 4.248 4.350 0.129 0.000 0.191 61 E C 0.669 177.353 176.600 0.140 0.000 0.982 61 E CA 1.684 58.157 56.400 0.122 0.000 0.823 61 E CB 0.122 29.869 29.700 0.079 0.000 0.766 61 E HN 0.267 8.687 8.360 0.101 0.000 0.468 62 E N 0.472 120.748 120.200 0.127 0.000 2.148 62 E HA 0.000 4.406 4.350 0.093 0.000 0.308 62 E C -2.099 174.602 176.600 0.168 0.000 1.278 62 E CA -0.878 55.591 56.400 0.114 0.000 1.368 62 E CB -1.262 28.487 29.700 0.080 0.000 1.229 62 E HN 0.063 8.488 8.360 0.110 0.000 0.494 63 Y N 3.237 123.585 120.300 0.081 0.000 2.485 63 Y HA 0.494 5.172 4.550 0.156 -0.034 0.345 63 Y C -1.791 174.169 175.900 0.099 0.000 0.998 63 Y CA -3.257 54.910 58.100 0.112 0.000 1.059 63 Y CB 3.268 41.781 38.460 0.089 0.000 1.234 63 Y HN -0.348 8.013 8.280 0.220 0.052 0.461 64 P HA 0.089 4.240 4.420 -0.449 0.000 0.258 64 P C -0.286 177.083 177.300 0.115 0.000 1.319 64 P CA 0.032 62.797 63.100 -0.558 0.000 0.785 64 P CB -0.269 31.163 31.700 -0.446 0.000 1.252 65 N N 0.146 118.879 118.700 0.054 0.000 2.120 65 N HA -0.295 4.510 4.740 0.109 0.000 0.188 65 N C 0.003 175.635 175.510 0.205 0.000 1.024 65 N CA 2.069 55.191 53.050 0.120 0.000 0.852 65 N CB 0.143 38.669 38.487 0.065 0.000 1.003 65 N HN 0.274 8.560 8.380 -0.037 0.072 0.424 66 K N -1.565 118.932 120.400 0.163 0.000 2.098 66 K HA 0.325 4.698 4.320 0.088 0.000 0.261 66 K C -2.144 174.393 176.600 -0.105 0.000 0.987 66 K CA -2.676 53.655 56.287 0.073 0.000 0.916 66 K CB 0.304 32.826 32.500 0.038 0.000 1.039 66 K HN -0.452 7.894 8.250 0.160 0.000 0.455 67 P HA 0.072 2.879 4.420 -2.688 0.000 0.264 67 P C -2.205 174.677 177.300 -0.696 0.000 1.193 67 P CA -1.371 60.986 63.100 -1.237 0.000 0.763 67 P CB -0.696 30.453 31.700 -0.919 0.000 0.810 68 P HA 0.020 4.318 4.420 -0.382 -0.107 0.264 68 P C -0.461 176.492 177.300 -0.578 0.000 1.229 68 P CA -0.474 62.311 63.100 -0.526 0.000 0.780 68 P CB 0.456 31.876 31.700 -0.467 0.000 0.808 69 T N 6.558 120.842 114.554 -0.450 0.000 2.856 69 T HA 0.058 4.206 4.350 -0.337 0.000 0.306 69 T C -0.944 173.522 174.700 -0.389 0.000 1.062 69 T CA 1.209 63.095 62.100 -0.355 0.000 1.083 69 T CB 0.984 69.704 68.868 -0.246 0.000 0.984 69 T HN -0.021 7.977 8.240 -0.404 0.000 0.542 70 V N 2.050 121.778 119.914 -0.310 0.000 2.789 70 V HA 0.662 4.730 4.120 -0.337 -0.151 0.311 70 V C -1.193 174.751 176.094 -0.250 0.000 1.073 70 V CA -1.514 60.595 62.300 -0.319 0.000 0.921 70 V CB 3.232 34.840 31.823 -0.358 0.000 1.009 70 V HN 0.380 8.419 8.190 -0.253 0.000 0.426 71 R N 0.793 121.154 120.500 -0.232 0.000 2.854 71 R HA 0.695 5.134 4.340 -0.094 -0.156 0.271 71 R C -1.284 174.897 176.300 -0.198 0.000 0.996 71 R CA -3.291 52.725 56.100 -0.140 0.000 0.961 71 R CB 3.528 33.798 30.300 -0.051 0.000 1.182 71 R HN 0.862 8.881 8.270 -0.241 0.106 0.479 72 F N 0.783 120.741 119.950 0.014 0.000 2.371 72 F HA 0.294 4.953 4.527 0.037 -0.110 0.363 72 F C 1.134 176.957 175.800 0.038 0.000 1.122 72 F CA -0.155 57.866 58.000 0.035 0.000 1.129 72 F CB -0.052 38.976 39.000 0.047 0.000 1.173 72 F HN 0.435 8.717 8.300 0.195 0.136 0.489 73 L N 5.035 126.386 121.223 0.212 0.000 2.109 73 L HA -0.273 4.131 4.340 0.107 0.000 0.207 73 L C 0.267 177.219 176.870 0.137 0.000 1.086 73 L CA 1.900 56.822 54.840 0.136 0.000 0.760 73 L CB 0.029 42.144 42.059 0.093 0.000 0.910 73 L HN -0.010 8.347 8.230 0.211 0.000 0.437 74 S N -1.138 114.668 115.700 0.176 0.000 2.610 74 S HA 0.032 4.537 4.470 0.058 0.000 0.273 74 S C -0.527 174.126 174.600 0.088 0.000 1.274 74 S CA -0.595 57.665 58.200 0.100 0.000 1.023 74 S CB 1.356 64.587 63.200 0.050 0.000 0.962 74 S HN -0.667 7.802 8.310 0.265 0.000 0.523 75 K N 1.913 122.329 120.400 0.027 0.000 2.489 75 K HA -0.133 4.202 4.320 0.025 0.000 0.278 75 K C -1.184 175.415 176.600 -0.002 0.000 1.000 75 K CA 0.497 56.792 56.287 0.013 0.000 1.012 75 K CB 0.227 32.726 32.500 -0.003 0.000 0.903 75 K HN 0.074 8.327 8.250 0.005 0.000 0.485 76 M N 2.207 121.767 119.600 -0.067 0.000 2.446 76 M HA 0.134 4.614 4.480 0.000 0.000 0.294 76 M C -1.488 174.801 176.300 -0.018 0.000 1.158 76 M CA -1.233 53.959 55.300 -0.181 0.000 0.899 76 M CB 3.526 35.607 32.600 -0.864 0.000 1.687 76 M HN 0.093 8.358 8.290 -0.042 0.000 0.455 77 F N 7.008 126.876 119.950 -0.137 0.000 2.434 77 F HA 0.285 4.743 4.527 -0.115 0.000 0.355 77 F C -2.663 173.115 175.800 -0.035 0.000 1.115 77 F CA -1.020 56.915 58.000 -0.108 0.000 1.010 77 F CB 1.278 40.205 39.000 -0.122 0.000 1.234 77 F HN 0.102 8.443 8.300 0.068 0.000 0.439 78 H N 6.569 125.496 119.070 -0.239 0.000 3.068 78 H HA 0.288 4.574 4.556 -0.450 0.000 0.342 78 H C -2.161 173.101 175.328 -0.110 0.000 1.284 78 H CA -1.296 54.575 56.048 -0.297 0.000 1.181 78 H CB 2.825 32.401 29.762 -0.310 0.000 1.898 78 H HN -0.140 8.207 8.280 0.112 0.000 0.540 79 P HA 0.146 4.707 4.420 -0.065 -0.180 0.237 79 P C -1.027 176.159 177.300 -0.190 0.000 1.178 79 P CA 1.140 64.129 63.100 -0.186 0.000 0.766 79 P CB 0.648 32.256 31.700 -0.153 0.000 0.876 80 N N -2.884 115.723 118.700 -0.155 0.000 2.205 80 N HA 0.185 4.841 4.740 -0.141 0.000 0.201 80 N C -1.825 173.628 175.510 -0.095 0.000 1.128 80 N CA 0.417 53.425 53.050 -0.070 0.000 0.867 80 N CB 2.512 41.050 38.487 0.086 0.000 0.996 80 N HN -0.692 7.493 8.380 -0.185 0.084 0.503 81 V N 0.099 119.941 119.914 -0.119 0.000 2.525 81 V HA 0.430 4.758 4.120 0.033 -0.189 0.299 81 V C -1.228 174.794 176.094 -0.121 0.000 1.034 81 V CA -1.371 60.909 62.300 -0.034 0.000 0.863 81 V CB 2.759 34.607 31.823 0.042 0.000 0.999 81 V HN -0.720 7.331 8.190 -0.117 0.069 0.423 82 Y N 5.051 125.421 120.300 0.116 0.000 2.314 82 Y HA 0.004 4.595 4.550 0.069 0.000 0.334 82 Y C 1.773 177.718 175.900 0.075 0.000 1.266 82 Y CA 0.653 58.802 58.100 0.081 0.000 1.391 82 Y CB 0.986 39.485 38.460 0.064 0.000 1.306 82 Y HN 0.432 8.789 8.280 0.127 0.000 0.558 83 A N 1.115 124.082 122.820 0.246 0.000 2.024 83 A HA -0.285 4.097 4.320 0.104 0.000 0.220 83 A C 0.554 178.219 177.584 0.134 0.000 1.164 83 A CA 2.252 54.375 52.037 0.143 0.000 0.643 83 A CB -0.517 18.546 19.000 0.104 0.000 0.806 83 A HN 0.285 8.620 8.150 0.308 0.000 0.451 84 D N -2.841 117.659 120.400 0.166 0.000 2.378 84 D HA -0.081 4.602 4.640 0.071 0.000 0.227 84 D C 0.591 176.979 176.300 0.147 0.000 1.012 84 D CA -0.581 53.486 54.000 0.112 0.000 0.905 84 D CB -0.300 40.528 40.800 0.046 0.000 0.895 84 D HN -0.265 8.222 8.370 0.223 0.017 0.532 85 G N -0.056 108.870 108.800 0.210 0.000 2.370 85 G HA2 -0.355 3.878 3.960 0.367 0.000 0.293 85 G HA3 -0.355 3.900 3.960 0.249 -0.146 0.293 85 G C -1.259 173.801 174.900 0.266 0.000 0.992 85 G CA 0.692 45.963 45.100 0.285 0.000 1.247 85 G HN -0.362 7.872 8.290 0.209 0.182 0.505 86 S N -0.922 114.963 115.700 0.309 0.000 2.632 86 S HA 0.556 5.231 4.470 0.087 -0.153 0.289 86 S C -1.638 173.107 174.600 0.242 0.000 1.115 86 S CA -2.200 56.130 58.200 0.217 0.000 0.889 86 S CB 2.328 65.651 63.200 0.205 0.000 1.116 86 S HN -0.809 7.727 8.310 0.377 0.000 0.486 87 I N 3.186 123.814 120.570 0.096 0.000 2.354 87 I HA 0.251 4.620 4.170 0.105 -0.136 0.286 87 I C -0.287 175.847 176.117 0.029 0.000 1.007 87 I CA -1.092 60.238 61.300 0.049 0.000 1.167 87 I CB 1.895 39.854 38.000 -0.067 0.000 1.320 87 I HN 0.341 8.565 8.210 0.022 0.000 0.458 88 C N 9.117 128.423 119.300 0.009 0.000 2.657 88 C HA -0.147 4.334 4.460 0.035 0.000 0.404 88 C C -1.618 173.364 174.990 -0.013 0.000 1.369 88 C CA 1.020 60.037 59.018 -0.000 0.000 1.665 88 C CB -0.658 27.051 27.740 -0.051 0.000 2.453 88 C HN 0.257 8.460 8.230 -0.046 0.000 0.599 89 L N 6.556 127.767 121.223 -0.020 0.000 2.493 89 L HA 0.225 4.558 4.340 -0.011 0.000 0.265 89 L C -0.741 176.115 176.870 -0.024 0.000 0.954 89 L CA -0.178 54.647 54.840 -0.024 0.000 0.844 89 L CB 4.312 46.344 42.059 -0.045 0.000 1.302 89 L HN -0.105 8.113 8.230 -0.020 0.000 0.405 90 D N 5.458 125.854 120.400 -0.007 0.000 2.144 90 D HA -0.176 4.469 4.640 0.008 0.000 0.200 90 D C 1.846 178.155 176.300 0.014 0.000 0.978 90 D CA 3.748 57.752 54.000 0.007 0.000 0.833 90 D CB 0.339 41.150 40.800 0.018 0.000 0.961 90 D HN 0.368 8.737 8.370 -0.001 0.000 0.470 91 I N -6.842 113.728 120.570 -0.001 0.000 2.756 91 I HA -0.306 3.802 4.170 0.064 0.101 0.262 91 I C -0.420 175.724 176.117 0.046 0.000 1.225 91 I CA 2.381 63.683 61.300 0.004 0.000 1.472 91 I CB -0.311 37.577 38.000 -0.187 0.000 1.094 91 I HN -0.358 7.844 8.210 -0.013 0.000 0.454 92 L N -3.251 117.931 121.223 -0.069 0.000 2.685 92 L HA 0.014 4.137 4.340 -0.362 0.000 0.233 92 L C -0.064 176.721 176.870 -0.141 0.000 1.173 92 L CA -0.572 54.145 54.840 -0.204 0.000 0.961 92 L CB -1.340 40.572 42.059 -0.245 0.000 1.217 92 L HN -0.444 7.557 8.230 -0.058 0.194 0.478 93 Q N -3.026 116.749 119.800 -0.042 0.000 3.274 93 Q HA 0.078 4.393 4.340 -0.042 0.000 0.240 93 Q C 0.706 176.732 176.000 0.043 0.000 1.075 93 Q CA -0.653 55.142 55.803 -0.013 0.000 0.702 93 Q CB 2.061 30.799 28.738 0.000 0.000 3.188 93 Q HN -0.461 7.624 8.270 -0.000 0.185 0.369 94 N N 1.333 120.062 118.700 0.049 0.000 2.258 94 N HA -0.344 4.440 4.740 0.074 0.000 0.187 94 N C 1.219 176.791 175.510 0.103 0.000 1.012 94 N CA 2.069 55.161 53.050 0.070 0.000 0.870 94 N CB -0.347 38.168 38.487 0.048 0.000 0.977 94 N HN 0.326 8.725 8.380 0.032 0.000 0.434 95 R N -2.923 117.638 120.500 0.103 0.000 2.323 95 R HA -0.095 4.304 4.340 0.097 0.000 0.198 95 R C 0.235 176.643 176.300 0.180 0.000 0.988 95 R CA -0.492 55.676 56.100 0.113 0.000 1.041 95 R CB -0.070 30.279 30.300 0.082 0.000 0.926 95 R HN -0.608 7.676 8.270 0.079 0.033 0.476 96 W N 0.937 122.218 121.300 -0.030 0.000 2.160 96 W HA -0.222 4.424 4.660 -0.128 -0.062 0.352 96 W C -0.586 175.975 176.519 0.071 0.000 1.288 96 W CA 1.533 58.858 57.345 -0.034 0.000 1.279 96 W CB 0.605 30.036 29.460 -0.049 0.000 1.181 96 W HN -0.364 7.930 8.180 0.300 0.066 0.593 97 S N 1.534 116.934 115.700 -0.500 0.000 2.556 97 S HA 0.315 4.634 4.470 -0.250 0.000 0.271 97 S C -1.811 172.280 174.600 -0.848 0.000 1.135 97 S CA -2.444 55.489 58.200 -0.446 0.000 0.858 97 S CB 1.902 64.999 63.200 -0.172 0.000 1.114 97 S HN -0.224 7.373 8.310 -1.189 0.000 0.468 98 P HA 0.406 4.587 4.420 -0.398 0.000 0.228 98 P C -1.563 175.558 177.300 -0.299 0.000 1.748 98 P CA 0.086 62.979 63.100 -0.346 0.000 0.909 98 P CB -1.573 30.033 31.700 -0.157 0.000 1.882 99 T N -1.160 113.162 114.554 -0.387 0.000 3.019 99 T HA -0.039 4.162 4.350 -0.248 0.000 0.247 99 T C 0.327 174.822 174.700 -0.341 0.000 0.992 99 T CA 0.143 62.035 62.100 -0.346 0.000 1.036 99 T CB 1.404 70.024 68.868 -0.413 0.000 1.063 99 T HN -0.293 7.521 8.240 -0.519 0.114 0.476 100 Y N 2.395 122.437 120.300 -0.430 0.000 2.511 100 Y HA -0.221 4.244 4.550 -0.141 0.000 0.332 100 Y C -0.504 175.363 175.900 -0.054 0.000 1.177 100 Y CA 1.081 59.031 58.100 -0.249 0.000 1.422 100 Y CB 0.481 38.727 38.460 -0.358 0.000 1.271 100 Y HN -0.840 7.213 8.280 -0.378 0.000 0.550 101 D N -1.751 118.751 120.400 0.170 0.000 2.449 101 D HA 0.076 4.822 4.640 0.177 0.000 0.250 101 D C 0.719 177.139 176.300 0.200 0.000 1.050 101 D CA -1.587 52.509 54.000 0.160 0.000 1.024 101 D CB 2.932 43.779 40.800 0.078 0.000 1.218 101 D HN -0.322 8.135 8.370 0.144 0.000 0.566 102 V N -1.356 118.653 119.914 0.158 0.000 2.407 102 V HA -0.322 3.890 4.120 0.154 0.000 0.248 102 V C 1.723 177.901 176.094 0.140 0.000 1.055 102 V CA 4.381 66.763 62.300 0.137 0.000 1.049 102 V CB -0.202 31.668 31.823 0.078 0.000 0.662 102 V HN 0.473 8.743 8.190 0.133 0.000 0.455 103 S N -0.139 115.635 115.700 0.123 0.000 2.348 103 S HA -0.344 4.193 4.470 0.112 0.000 0.221 103 S C 2.289 176.961 174.600 0.119 0.000 1.033 103 S CA 3.812 62.077 58.200 0.109 0.000 1.010 103 S CB -0.773 62.476 63.200 0.081 0.000 0.891 103 S HN -0.324 8.183 8.310 0.111 -0.130 0.442 104 S N 4.389 120.170 115.700 0.136 0.000 2.365 104 S HA -0.253 4.301 4.470 0.140 0.000 0.225 104 S C 2.683 177.405 174.600 0.204 0.000 1.039 104 S CA 3.366 61.671 58.200 0.174 0.000 1.033 104 S CB -0.436 62.888 63.200 0.205 0.000 0.887 104 S HN -0.341 8.424 8.310 0.124 -0.380 0.447 105 I N 0.292 120.991 120.570 0.215 0.000 2.118 105 I HA -0.502 3.769 4.170 0.169 0.000 0.241 105 I C 1.758 177.922 176.117 0.078 0.000 1.070 105 I CA 4.063 65.457 61.300 0.157 0.000 1.327 105 I CB -0.094 37.994 38.000 0.146 0.000 1.034 105 I HN 0.225 8.574 8.210 0.231 0.000 0.405 106 L N -2.824 118.447 121.223 0.080 0.000 2.072 106 L HA -0.302 4.050 4.340 0.019 0.000 0.205 106 L C 1.913 178.822 176.870 0.065 0.000 1.079 106 L CA 2.905 57.781 54.840 0.059 0.000 0.752 106 L CB -0.065 42.045 42.059 0.086 0.000 0.906 106 L HN -0.583 7.631 8.230 0.106 0.080 0.436 107 T N -1.604 113.002 114.554 0.085 0.000 2.833 107 T HA -0.441 3.964 4.350 0.091 0.000 0.269 107 T C 1.980 176.721 174.700 0.068 0.000 1.054 107 T CA 4.287 66.438 62.100 0.085 0.000 1.135 107 T CB -0.436 68.486 68.868 0.090 0.000 0.869 107 T HN 0.379 8.678 8.240 0.098 0.000 0.466 108 S N 2.966 118.709 115.700 0.071 0.000 2.353 108 S HA -0.345 4.161 4.470 0.060 0.000 0.222 108 S C 2.052 176.658 174.600 0.011 0.000 1.035 108 S CA 4.574 62.806 58.200 0.053 0.000 1.025 108 S CB -0.212 63.027 63.200 0.065 0.000 0.902 108 S HN -0.435 7.923 8.310 0.092 0.007 0.440 109 I N 1.039 121.603 120.570 -0.010 0.000 2.394 109 I HA -0.473 3.660 4.170 -0.063 0.000 0.251 109 I C 1.519 177.585 176.117 -0.086 0.000 1.136 109 I CA 3.252 64.519 61.300 -0.054 0.000 1.425 109 I CB -0.441 37.515 38.000 -0.073 0.000 1.079 109 I HN -0.821 7.314 8.210 0.004 0.077 0.425 110 Q N 0.410 120.189 119.800 -0.035 0.000 1.993 110 Q HA -0.432 3.851 4.340 -0.096 0.000 0.202 110 Q C 2.841 178.801 176.000 -0.067 0.000 0.984 110 Q CA 3.502 59.280 55.803 -0.041 0.000 0.837 110 Q CB 0.060 28.835 28.738 0.062 0.000 0.902 110 Q HN -0.271 7.991 8.270 0.006 0.012 0.423 111 S N 0.876 116.567 115.700 -0.015 0.000 2.419 111 S HA -0.279 4.190 4.470 -0.001 0.000 0.233 111 S C 2.119 176.710 174.600 -0.014 0.000 1.016 111 S CA 3.578 61.776 58.200 -0.002 0.000 0.974 111 S CB -0.033 63.183 63.200 0.026 0.000 0.786 111 S HN -0.312 8.006 8.310 0.013 0.000 0.492 112 L N 2.640 123.840 121.223 -0.040 0.000 2.127 112 L HA -0.195 4.348 4.340 0.042 -0.178 0.211 112 L C 0.955 177.774 176.870 -0.083 0.000 1.089 112 L CA 2.723 57.549 54.840 -0.024 0.000 0.757 112 L CB -0.275 41.763 42.059 -0.035 0.000 0.899 112 L HN 0.250 8.436 8.230 -0.044 0.017 0.434 113 L N -5.919 115.134 121.223 -0.284 0.000 2.109 113 L HA -0.196 3.769 4.340 -0.625 0.000 0.207 113 L C 1.291 178.212 176.870 0.086 0.000 1.086 113 L CA 1.971 56.584 54.840 -0.377 0.000 0.760 113 L CB -0.495 41.134 42.059 -0.715 0.000 0.910 113 L HN -0.489 7.444 8.230 -0.252 0.146 0.437 114 D N -2.791 117.642 120.400 0.055 0.000 2.183 114 D HA -0.122 4.600 4.640 0.135 0.000 0.203 114 D C -0.192 176.168 176.300 0.099 0.000 0.969 114 D CA 1.798 55.854 54.000 0.094 0.000 0.842 114 D CB 1.076 41.901 40.800 0.042 0.000 0.957 114 D HN -0.671 7.584 8.370 -0.016 0.105 0.484 115 E N -2.352 117.903 120.200 0.092 0.000 2.621 115 E HA 0.399 4.785 4.350 0.060 0.000 0.263 115 E C -2.182 174.473 176.600 0.091 0.000 1.033 115 E CA -3.775 52.666 56.400 0.069 0.000 0.778 115 E CB 1.352 31.073 29.700 0.036 0.000 1.426 115 E HN -0.272 8.007 8.360 0.078 0.129 0.394 116 P HA 0.032 4.675 4.420 0.211 -0.096 0.271 116 P C -0.909 176.377 177.300 -0.024 0.000 1.244 116 P CA -0.357 62.771 63.100 0.047 0.000 0.793 116 P CB 1.003 32.597 31.700 -0.177 0.000 0.984 117 N N -0.155 118.523 118.700 -0.037 0.000 2.816 117 N HA 0.475 5.194 4.740 -0.036 0.000 0.236 117 N C -0.975 174.492 175.510 -0.072 0.000 1.076 117 N CA -3.125 49.901 53.050 -0.040 0.000 0.902 117 N CB 1.288 39.768 38.487 -0.011 0.000 1.149 117 N HN 0.097 8.785 8.380 -0.038 -0.331 0.506 118 P HA 0.070 4.416 4.420 -0.123 0.000 0.234 118 P C 0.063 177.320 177.300 -0.071 0.000 1.167 118 P CA 1.164 64.198 63.100 -0.110 0.000 0.763 118 P CB -0.045 31.568 31.700 -0.144 0.000 0.835 119 N N -0.903 117.766 118.700 -0.051 0.000 2.309 119 N HA -0.120 4.600 4.740 -0.032 0.000 0.182 119 N C -0.308 175.186 175.510 -0.026 0.000 1.018 119 N CA 1.249 54.279 53.050 -0.032 0.000 0.876 119 N CB 0.786 39.261 38.487 -0.021 0.000 0.972 119 N HN -0.256 8.147 8.380 -0.049 -0.053 0.434 120 S N -0.395 115.285 115.700 -0.033 0.000 2.653 120 S HA 0.374 4.836 4.470 -0.014 0.000 0.272 120 S C -2.350 172.221 174.600 -0.049 0.000 1.221 120 S CA -2.124 56.059 58.200 -0.028 0.000 1.149 120 S CB 1.134 64.323 63.200 -0.018 0.000 1.029 120 S HN -0.410 7.852 8.310 -0.044 0.021 0.481 121 P HA 0.217 4.596 4.420 -0.068 0.000 0.247 121 P C -1.205 176.073 177.300 -0.036 0.000 1.756 121 P CA -0.596 62.478 63.100 -0.043 0.000 1.117 121 P CB -0.867 30.821 31.700 -0.021 0.000 1.869 122 A N 4.147 126.903 122.820 -0.106 0.000 1.865 122 A HA -0.266 4.045 4.320 -0.014 0.000 0.217 122 A C -0.166 177.379 177.584 -0.064 0.000 1.191 122 A CA 2.042 53.970 52.037 -0.183 0.000 0.623 122 A CB 0.338 18.986 19.000 -0.585 0.000 0.826 122 A HN -0.221 7.825 8.150 -0.138 0.021 0.444 123 N N -2.796 115.852 118.700 -0.086 0.000 2.626 123 N HA 0.123 4.937 4.740 0.123 0.000 0.242 123 N C -0.016 175.526 175.510 0.052 0.000 1.005 123 N CA -1.582 51.494 53.050 0.043 0.000 0.905 123 N CB -0.461 38.062 38.487 0.060 0.000 1.128 123 N HN -0.711 7.579 8.380 -0.150 0.000 0.512 124 S N 4.933 120.670 115.700 0.063 0.000 2.402 124 S HA -0.546 3.952 4.470 0.047 0.000 0.233 124 S C 1.329 175.974 174.600 0.074 0.000 1.030 124 S CA 3.854 62.088 58.200 0.058 0.000 1.003 124 S CB -0.244 62.986 63.200 0.051 0.000 0.813 124 S HN 0.627 8.982 8.310 0.074 0.000 0.477 125 Q N 2.674 122.518 119.800 0.075 0.000 2.045 125 Q HA -0.320 4.060 4.340 0.066 0.000 0.206 125 Q C 2.032 178.116 176.000 0.139 0.000 0.991 125 Q CA 3.243 59.092 55.803 0.077 0.000 0.851 125 Q CB -0.223 28.540 28.738 0.041 0.000 0.911 125 Q HN 0.182 8.481 8.270 0.069 0.013 0.418 126 A N -1.132 121.801 122.820 0.189 0.000 1.877 126 A HA -0.389 4.238 4.320 0.512 0.000 0.216 126 A C 1.622 179.427 177.584 0.368 0.000 1.186 126 A CA 3.029 55.281 52.037 0.359 0.000 0.620 126 A CB -0.827 18.356 19.000 0.305 0.000 0.822 126 A HN -0.138 8.096 8.150 0.141 0.000 0.443 127 A N -2.638 120.311 122.820 0.215 0.000 1.972 127 A HA -0.347 4.104 4.320 0.218 0.000 0.219 127 A C 2.114 179.811 177.584 0.188 0.000 1.169 127 A CA 2.739 54.879 52.037 0.173 0.000 0.635 127 A CB -0.863 18.168 19.000 0.052 0.000 0.810 127 A HN -0.477 7.758 8.150 0.142 0.000 0.446 128 Q N -0.143 119.755 119.800 0.164 0.000 1.990 128 Q HA -0.274 4.130 4.340 0.106 0.000 0.200 128 Q C 2.260 178.370 176.000 0.183 0.000 0.980 128 Q CA 3.126 59.010 55.803 0.135 0.000 0.832 128 Q CB -0.039 28.756 28.738 0.094 0.000 0.897 128 Q HN -0.173 7.974 8.270 0.149 0.212 0.427 129 L N -1.305 120.058 121.223 0.234 0.000 2.127 129 L HA -0.424 4.026 4.340 0.183 0.000 0.211 129 L C 2.205 179.303 176.870 0.379 0.000 1.089 129 L CA 2.726 57.732 54.840 0.276 0.000 0.757 129 L CB -0.447 41.784 42.059 0.286 0.000 0.899 129 L HN 0.075 8.441 8.230 0.226 0.000 0.434 130 Y N -1.985 118.506 120.300 0.319 0.000 2.097 130 Y HA -0.484 4.029 4.550 -0.062 0.000 0.282 130 Y C 1.366 177.269 175.900 0.005 0.000 1.152 130 Y CA 3.178 61.312 58.100 0.058 0.000 1.136 130 Y CB 0.157 38.579 38.460 -0.063 0.000 0.975 130 Y HN -0.211 8.401 8.280 0.567 0.008 0.498 131 Q N -3.676 116.281 119.800 0.262 0.000 2.137 131 Q HA -0.201 4.230 4.340 0.152 0.000 0.198 131 Q C 1.845 177.910 176.000 0.108 0.000 0.960 131 Q CA 1.823 57.714 55.803 0.147 0.000 0.847 131 Q CB 0.033 28.818 28.738 0.079 0.000 0.915 131 Q HN -0.542 7.787 8.270 0.249 0.091 0.448 132 E N 0.427 120.693 120.200 0.111 0.000 2.040 132 E HA -0.064 4.323 4.350 0.061 0.000 0.205 132 E C 0.498 177.144 176.600 0.078 0.000 0.936 132 E CA 1.380 57.829 56.400 0.081 0.000 0.900 132 E CB 0.923 30.668 29.700 0.075 0.000 0.889 132 E HN 0.205 8.541 8.360 0.139 0.107 0.503 133 N N -0.063 118.693 118.700 0.094 0.000 3.301 133 N HA 0.152 4.923 4.740 0.052 0.000 0.289 133 N C -0.198 175.370 175.510 0.096 0.000 1.343 133 N CA -1.022 52.074 53.050 0.076 0.000 1.136 133 N CB -1.373 37.151 38.487 0.061 0.000 1.402 133 N HN 0.003 8.454 8.380 0.118 0.000 0.516 134 K N 1.771 122.199 120.400 0.046 0.000 2.211 134 K HA -0.346 3.935 4.320 -0.066 0.000 0.204 134 K C 1.251 177.854 176.600 0.006 0.000 1.047 134 K CA 3.104 59.369 56.287 -0.037 0.000 0.935 134 K CB -0.065 32.366 32.500 -0.115 0.000 0.728 134 K HN -0.584 7.636 8.250 0.039 0.053 0.452 135 R N -4.124 116.388 120.500 0.020 0.000 2.148 135 R HA -0.077 4.482 4.340 0.006 -0.215 0.223 135 R C 2.608 178.935 176.300 0.045 0.000 1.088 135 R CA 2.540 58.652 56.100 0.021 0.000 0.985 135 R CB -0.353 29.954 30.300 0.011 0.000 0.880 135 R HN 0.180 8.438 8.270 0.020 0.025 0.451 136 E N 1.301 121.539 120.200 0.064 0.000 2.072 136 E HA -0.255 4.109 4.350 0.024 0.000 0.190 136 E C 1.701 178.367 176.600 0.109 0.000 0.982 136 E CA 2.546 58.978 56.400 0.052 0.000 0.803 136 E CB -1.060 28.653 29.700 0.021 0.000 0.755 136 E HN -0.058 8.185 8.360 0.075 0.162 0.453 137 Y N 1.179 121.511 120.300 0.054 0.000 2.081 137 Y HA -0.533 4.292 4.550 0.459 0.000 0.280 137 Y C 2.014 177.966 175.900 0.087 0.000 1.163 137 Y CA 3.981 62.187 58.100 0.176 0.000 1.135 137 Y CB 0.105 38.562 38.460 -0.006 0.000 0.970 137 Y HN -0.182 8.260 8.280 0.269 0.000 0.498 138 E N -2.390 117.933 120.200 0.204 0.000 2.085 138 E HA -0.524 3.848 4.350 0.037 0.000 0.194 138 E C 2.432 179.063 176.600 0.051 0.000 0.994 138 E CA 3.578 60.018 56.400 0.066 0.000 0.801 138 E CB -0.408 29.290 29.700 -0.002 0.000 0.743 138 E HN 0.063 8.521 8.360 0.163 0.000 0.453 139 K N -0.316 120.114 120.400 0.050 0.000 2.009 139 K HA -0.316 4.014 4.320 0.017 0.000 0.210 139 K C 2.674 179.288 176.600 0.025 0.000 1.049 139 K CA 2.952 59.254 56.287 0.025 0.000 0.929 139 K CB -0.243 32.262 32.500 0.008 0.000 0.714 139 K HN -0.662 7.542 8.250 0.059 0.082 0.440 140 R N -0.907 119.613 120.500 0.034 0.000 2.081 140 R HA -0.251 4.068 4.340 -0.034 0.000 0.235 140 R C 2.756 179.130 176.300 0.124 0.000 1.131 140 R CA 2.847 58.957 56.100 0.017 0.000 0.960 140 R CB -0.606 29.609 30.300 -0.141 0.000 0.856 140 R HN 0.072 8.372 8.270 0.050 0.000 0.436 141 V N 0.347 120.364 119.914 0.172 0.000 2.358 141 V HA -0.497 3.780 4.120 0.261 0.000 0.246 141 V C 1.589 177.697 176.094 0.022 0.000 1.047 141 V CA 4.472 66.844 62.300 0.121 0.000 1.035 141 V CB -0.614 31.164 31.823 -0.074 0.000 0.658 141 V HN 0.473 8.775 8.190 0.188 0.000 0.452 142 S N 1.271 116.963 115.700 -0.013 0.000 2.359 142 S HA -0.394 4.037 4.470 -0.066 0.000 0.224 142 S C 2.141 176.704 174.600 -0.062 0.000 1.035 142 S CA 3.924 62.103 58.200 -0.036 0.000 1.018 142 S CB -0.636 62.564 63.200 -0.000 0.000 0.876 142 S HN -0.307 8.002 8.310 -0.001 0.000 0.448 143 A N 1.570 124.373 122.820 -0.027 0.000 1.933 143 A HA -0.225 4.072 4.320 -0.038 0.000 0.218 143 A C 2.285 179.821 177.584 -0.080 0.000 1.175 143 A CA 3.033 55.045 52.037 -0.042 0.000 0.628 143 A CB -0.763 18.222 19.000 -0.026 0.000 0.814 143 A HN 0.147 8.295 8.150 -0.004 0.000 0.444 144 I N -2.087 118.462 120.570 -0.034 0.000 2.406 144 I HA -0.409 3.719 4.170 -0.070 0.000 0.249 144 I C 1.511 177.518 176.117 -0.184 0.000 1.122 144 I CA 2.296 63.577 61.300 -0.032 0.000 1.431 144 I CB 0.573 38.661 38.000 0.147 0.000 1.087 144 I HN -0.116 8.025 8.210 0.025 0.084 0.424 145 V N -0.752 119.058 119.914 -0.173 0.000 2.427 145 V HA -0.533 3.322 4.120 -0.442 0.000 0.248 145 V C 2.384 177.969 176.094 -0.848 0.000 1.051 145 V CA 4.146 66.216 62.300 -0.383 0.000 1.048 145 V CB -0.216 31.515 31.823 -0.153 0.000 0.666 145 V HN -0.087 8.066 8.190 -0.061 0.000 0.456 146 E N 0.631 120.376 120.200 -0.758 0.000 2.077 146 E HA -0.376 2.786 4.350 -1.981 0.000 0.193 146 E C 2.275 178.619 176.600 -0.426 0.000 0.989 146 E CA 3.348 59.257 56.400 -0.817 0.000 0.800 146 E CB -0.410 29.180 29.700 -0.183 0.000 0.746 146 E HN 0.278 8.250 8.360 -0.467 0.107 0.452 147 Q N -1.240 118.385 119.800 -0.291 0.000 2.234 147 Q HA -0.304 3.989 4.340 -0.078 0.000 0.206 147 Q C 2.430 178.304 176.000 -0.209 0.000 0.980 147 Q CA 2.560 58.258 55.803 -0.176 0.000 0.869 147 Q CB -0.283 28.370 28.738 -0.142 0.000 0.912 147 Q HN -0.285 7.816 8.270 -0.282 0.000 0.436 148 S N 0.857 116.323 115.700 -0.391 0.000 2.365 148 S HA -0.277 4.041 4.470 -0.253 0.000 0.225 148 S C 1.523 176.086 174.600 -0.061 0.000 1.039 148 S CA 3.365 61.375 58.200 -0.318 0.000 1.033 148 S CB -0.065 62.847 63.200 -0.480 0.000 0.887 148 S HN -0.374 7.427 8.310 -0.571 0.166 0.447 149 W N -2.243 119.035 121.300 -0.037 0.000 3.216 149 W HA 0.150 4.804 4.660 -0.010 0.000 0.247 149 W C 0.981 177.491 176.519 -0.015 0.000 1.326 149 W CA -1.138 56.197 57.345 -0.016 0.000 1.564 149 W CB -2.134 27.323 29.460 -0.006 0.000 1.113 149 W HN -0.360 7.543 8.180 -0.310 0.091 0.722 150 N N -0.018 118.772 118.700 0.150 0.000 2.364 150 N HA -0.194 4.612 4.740 0.110 0.000 0.183 150 N C 0.005 175.561 175.510 0.077 0.000 1.022 150 N CA 2.066 55.172 53.050 0.094 0.000 0.883 150 N CB 0.622 39.134 38.487 0.040 0.000 0.965 150 N HN -0.571 7.753 8.380 0.084 0.106 0.438 151 D N -0.427 120.020 120.400 0.078 0.000 2.168 151 D HA 0.239 4.908 4.640 0.048 0.000 0.246 151 D C -1.188 175.157 176.300 0.075 0.000 1.050 151 D CA 0.314 54.351 54.000 0.062 0.000 0.857 151 D CB 1.222 42.051 40.800 0.048 0.000 1.169 151 D HN -0.270 8.109 8.370 0.098 0.050 0.453 152 S N 0.000 115.729 115.700 0.048 0.000 2.498 152 S HA 0.000 4.491 4.470 0.035 0.000 0.327 152 S CA 0.000 58.218 58.200 0.030 0.000 1.107 152 S CB 0.000 63.211 63.200 0.019 0.000 0.593 152 S HN 0.000 8.332 8.310 0.037 0.000 0.517