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 1wlx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSTEKQLEAI DQLHLEYAKR AAPFNNWMES AMEDLQDMFI VHTIEEIEGL DATA SEQUENCE ISAHDQFKST LPDADREREA ILAIHKEAQR IAESNHIKLS GSNPYTTVTP DATA SEQUENCE QIINSKWEKV QQLVPKRDHA LLEEQSKQQ 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 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 6.705 122.407 115.700 0.003 0.000 2.481 2 S HA 0.014 4.486 4.470 0.005 0.000 0.282 2 S C 1.386 175.989 174.600 0.006 0.000 1.243 2 S CA 0.116 58.318 58.200 0.004 0.000 1.078 2 S CB 1.010 64.212 63.200 0.004 0.000 0.916 2 S HN -0.020 8.291 8.310 0.002 0.000 0.495 3 T N 7.178 121.737 114.554 0.008 0.000 2.737 3 T HA -0.393 3.963 4.350 0.011 0.000 0.269 3 T C 1.392 176.097 174.700 0.009 0.000 1.040 3 T CA 3.374 65.481 62.100 0.011 0.000 1.142 3 T CB -0.231 68.646 68.868 0.016 0.000 0.861 3 T HN 0.563 8.808 8.240 0.008 0.000 0.456 4 E N 0.666 120.872 120.200 0.009 0.000 2.171 4 E HA -0.294 4.064 4.350 0.013 0.000 0.197 4 E C 2.183 178.788 176.600 0.008 0.000 0.997 4 E CA 3.580 59.987 56.400 0.011 0.000 0.810 4 E CB -1.013 28.694 29.700 0.011 0.000 0.738 4 E HN 0.647 8.993 8.360 0.009 0.019 0.467 5 K N -2.625 117.778 120.400 0.004 0.000 2.243 5 K HA -0.088 4.234 4.320 0.003 0.000 0.201 5 K C 2.385 178.981 176.600 -0.006 0.000 1.051 5 K CA 2.510 58.798 56.287 0.001 0.000 0.970 5 K CB -0.243 32.258 32.500 0.000 0.000 0.755 5 K HN -0.358 7.858 8.250 0.004 0.036 0.465 6 Q N -1.580 118.216 119.800 -0.007 0.000 2.378 6 Q HA -0.204 4.123 4.340 -0.020 0.000 0.205 6 Q C 1.367 177.352 176.000 -0.024 0.000 0.954 6 Q CA 2.280 58.074 55.803 -0.015 0.000 0.901 6 Q CB 0.038 28.771 28.738 -0.009 0.000 0.981 6 Q HN -0.600 7.567 8.270 -0.002 0.102 0.483 7 L N -3.431 117.785 121.223 -0.012 0.000 2.221 7 L HA -0.035 4.291 4.340 -0.023 0.000 0.202 7 L C 1.737 178.597 176.870 -0.018 0.000 1.074 7 L CA 1.633 56.467 54.840 -0.010 0.000 0.795 7 L CB 0.336 42.404 42.059 0.015 0.000 0.960 7 L HN -0.241 7.849 8.230 -0.003 0.139 0.458 8 E N -0.489 119.710 120.200 -0.001 0.000 2.077 8 E HA -0.501 3.870 4.350 0.036 0.000 0.193 8 E C 2.166 178.762 176.600 -0.006 0.000 0.989 8 E CA 3.229 59.637 56.400 0.013 0.000 0.800 8 E CB 0.003 29.713 29.700 0.018 0.000 0.746 8 E HN 0.142 8.392 8.360 0.002 0.112 0.452 9 A N -2.301 120.504 122.820 -0.025 0.000 2.014 9 A HA -0.126 4.183 4.320 -0.019 0.000 0.218 9 A C 1.200 178.742 177.584 -0.069 0.000 1.163 9 A CA 2.864 54.881 52.037 -0.033 0.000 0.652 9 A CB -0.195 18.787 19.000 -0.030 0.000 0.808 9 A HN -0.288 7.848 8.150 -0.023 0.000 0.449 10 I N -11.112 109.384 120.570 -0.124 0.000 3.968 10 I HA 0.023 4.084 4.170 -0.182 0.000 0.328 10 I C 0.518 176.359 176.117 -0.461 0.000 1.290 10 I CA 0.312 61.463 61.300 -0.248 0.000 1.163 10 I CB 0.976 38.816 38.000 -0.267 0.000 1.024 10 I HN -1.016 6.996 8.210 -0.105 0.134 0.413 11 D N 2.919 123.181 120.400 -0.229 0.000 2.194 11 D HA -0.002 4.551 4.640 -0.144 0.000 0.204 11 D C 2.079 178.470 176.300 0.151 0.000 0.964 11 D CA 2.555 56.540 54.000 -0.025 0.000 0.846 11 D CB 0.291 41.178 40.800 0.145 0.000 0.962 11 D HN -0.027 8.099 8.370 -0.118 0.173 0.490 12 Q N -2.074 117.763 119.800 0.063 0.000 2.291 12 Q HA -0.244 4.161 4.340 0.109 0.000 0.205 12 Q C 2.024 178.065 176.000 0.068 0.000 0.970 12 Q CA 2.327 58.174 55.803 0.073 0.000 0.876 12 Q CB -0.274 28.483 28.738 0.031 0.000 0.935 12 Q HN -0.617 7.661 8.270 0.013 0.000 0.455 13 L N -1.899 119.331 121.223 0.011 0.000 2.162 13 L HA -0.202 4.177 4.340 0.065 0.000 0.205 13 L C 1.925 178.902 176.870 0.177 0.000 1.086 13 L CA 2.316 57.181 54.840 0.041 0.000 0.778 13 L CB -0.539 41.498 42.059 -0.036 0.000 0.928 13 L HN -0.453 7.646 8.230 -0.068 0.091 0.446 14 H N -0.483 118.696 119.070 0.181 0.000 2.422 14 H HA -0.332 4.345 4.556 0.201 0.000 0.298 14 H C 2.524 178.066 175.328 0.357 0.000 1.098 14 H CA 3.126 59.311 56.048 0.229 0.000 1.315 14 H CB -0.044 29.789 29.762 0.119 0.000 1.382 14 H HN -0.142 7.892 8.280 -0.100 0.186 0.523 15 L N -1.323 120.148 121.223 0.414 0.000 2.017 15 L HA -0.397 4.043 4.340 0.168 0.000 0.208 15 L C 1.997 178.970 176.870 0.172 0.000 1.073 15 L CA 3.499 58.468 54.840 0.215 0.000 0.745 15 L CB -0.378 41.735 42.059 0.090 0.000 0.894 15 L HN 0.156 8.381 8.230 0.355 0.218 0.432 16 E N -2.347 117.952 120.200 0.165 0.000 2.208 16 E HA -0.293 4.102 4.350 0.075 0.000 0.193 16 E C 2.556 179.250 176.600 0.156 0.000 0.988 16 E CA 2.335 58.804 56.400 0.116 0.000 0.828 16 E CB -0.539 29.206 29.700 0.074 0.000 0.763 16 E HN -0.630 7.746 8.360 0.169 0.085 0.478 17 Y N 1.694 122.072 120.300 0.129 0.000 2.163 17 Y HA -0.407 4.207 4.550 0.106 0.000 0.288 17 Y C 1.232 177.212 175.900 0.132 0.000 1.136 17 Y CA 3.372 61.555 58.100 0.138 0.000 1.147 17 Y CB -0.150 38.424 38.460 0.191 0.000 0.987 17 Y HN -0.124 8.267 8.280 0.381 0.118 0.509 18 A N -2.276 120.796 122.820 0.421 0.000 2.015 18 A HA -0.306 4.219 4.320 0.342 0.000 0.219 18 A C 2.207 179.902 177.584 0.185 0.000 1.163 18 A CA 2.965 55.184 52.037 0.303 0.000 0.646 18 A CB -0.971 18.198 19.000 0.283 0.000 0.806 18 A HN 0.492 8.789 8.150 0.428 0.110 0.448 19 K N -2.371 118.110 120.400 0.136 0.000 2.167 19 K HA -0.160 4.200 4.320 0.068 0.000 0.203 19 K C 1.899 178.533 176.600 0.057 0.000 1.052 19 K CA 1.983 58.315 56.287 0.074 0.000 0.956 19 K CB -0.028 32.498 32.500 0.043 0.000 0.735 19 K HN -0.469 7.743 8.250 0.157 0.133 0.451 20 R N -3.912 116.612 120.500 0.039 0.000 2.175 20 R HA 0.030 4.362 4.340 -0.013 0.000 0.202 20 R C 1.355 177.683 176.300 0.047 0.000 1.018 20 R CA 1.423 57.514 56.100 -0.015 0.000 1.029 20 R CB 1.036 31.269 30.300 -0.112 0.000 0.959 20 R HN -0.388 7.819 8.270 0.055 0.096 0.480 21 A N -1.013 121.862 122.820 0.093 0.000 2.066 21 A HA -0.061 4.418 4.320 0.265 0.000 0.218 21 A C 1.336 179.058 177.584 0.229 0.000 1.157 21 A CA 2.423 54.584 52.037 0.206 0.000 0.670 21 A CB -0.854 18.328 19.000 0.304 0.000 0.804 21 A HN 0.656 8.751 8.150 0.088 0.109 0.453 22 A N 0.109 123.038 122.820 0.181 0.000 1.841 22 A HA -0.142 4.271 4.320 0.156 0.000 0.214 22 A C -1.141 176.546 177.584 0.173 0.000 1.195 22 A CA 3.990 56.122 52.037 0.157 0.000 0.611 22 A CB -2.495 16.578 19.000 0.122 0.000 0.835 22 A HN -0.287 7.910 8.150 0.157 0.047 0.443 23 P HA -0.113 4.420 4.420 0.188 0.000 0.219 23 P C 1.052 178.551 177.300 0.332 0.000 1.150 23 P CA 2.197 65.419 63.100 0.203 0.000 0.814 23 P CB -0.358 31.426 31.700 0.141 0.000 0.787 24 F N -0.150 119.871 119.950 0.119 0.000 2.146 24 F HA -0.333 4.305 4.527 0.186 0.000 0.298 24 F C 0.996 176.958 175.800 0.270 0.000 1.096 24 F CA 1.664 59.763 58.000 0.165 0.000 1.275 24 F CB -0.133 38.897 39.000 0.050 0.000 1.008 24 F HN -0.627 7.860 8.300 0.348 0.022 0.480 25 N N -1.468 117.355 118.700 0.204 0.000 2.309 25 N HA -0.316 4.409 4.740 -0.024 0.000 0.182 25 N C 2.046 177.626 175.510 0.117 0.000 1.018 25 N CA 2.763 55.864 53.050 0.085 0.000 0.876 25 N CB -0.060 38.487 38.487 0.099 0.000 0.972 25 N HN 0.074 8.508 8.380 0.261 0.102 0.434 26 N N 0.910 119.719 118.700 0.182 0.000 2.207 26 N HA -0.162 4.642 4.740 0.106 0.000 0.182 26 N C 1.372 177.004 175.510 0.203 0.000 1.020 26 N CA 3.917 57.065 53.050 0.163 0.000 0.858 26 N CB 0.350 38.937 38.487 0.166 0.000 0.991 26 N HN -0.594 7.786 8.380 0.221 0.132 0.427 27 W N 2.339 123.710 121.300 0.119 0.000 2.354 27 W HA -0.354 4.395 4.660 0.148 0.000 0.315 27 W C 1.889 178.482 176.519 0.123 0.000 1.206 27 W CA 4.738 62.179 57.345 0.161 0.000 1.290 27 W CB 0.082 29.710 29.460 0.279 0.000 1.152 27 W HN 0.286 8.565 8.180 0.480 0.190 0.489 28 M N -2.732 117.043 119.600 0.292 0.000 2.149 28 M HA -0.576 3.860 4.480 -0.073 0.000 0.261 28 M C 2.212 178.455 176.300 -0.095 0.000 1.064 28 M CA 4.660 59.981 55.300 0.036 0.000 1.102 28 M CB -0.270 32.332 32.600 0.004 0.000 1.369 28 M HN 0.411 8.954 8.290 0.421 0.000 0.408 29 E N -0.286 119.890 120.200 -0.039 0.000 2.028 29 E HA -0.323 3.994 4.350 -0.054 0.000 0.191 29 E C 2.356 178.900 176.600 -0.094 0.000 0.988 29 E CA 3.616 59.986 56.400 -0.050 0.000 0.799 29 E CB -0.139 29.556 29.700 -0.008 0.000 0.755 29 E HN -0.477 7.885 8.360 0.020 0.010 0.447 30 S N 0.445 116.084 115.700 -0.102 0.000 2.368 30 S HA -0.290 4.285 4.470 -0.094 -0.161 0.225 30 S C 2.249 176.713 174.600 -0.228 0.000 1.030 30 S CA 3.459 61.580 58.200 -0.131 0.000 0.999 30 S CB -0.439 62.703 63.200 -0.096 0.000 0.844 30 S HN -0.009 8.264 8.310 -0.062 0.000 0.459 31 A N 1.562 124.164 122.820 -0.364 0.000 1.873 31 A HA -0.211 3.820 4.320 -0.483 0.000 0.215 31 A C 1.980 179.375 177.584 -0.316 0.000 1.186 31 A CA 2.975 54.738 52.037 -0.457 0.000 0.616 31 A CB -0.855 17.754 19.000 -0.651 0.000 0.823 31 A HN 0.333 8.238 8.150 -0.408 0.000 0.442 32 M N -0.820 118.646 119.600 -0.225 0.000 2.159 32 M HA -0.474 3.921 4.480 -0.142 0.000 0.263 32 M C 2.211 178.434 176.300 -0.127 0.000 1.063 32 M CA 4.182 59.394 55.300 -0.147 0.000 1.110 32 M CB 0.083 32.621 32.600 -0.102 0.000 1.374 32 M HN 0.156 8.198 8.290 -0.230 0.110 0.411 33 E N -0.398 119.726 120.200 -0.125 0.000 2.051 33 E HA -0.429 3.875 4.350 -0.077 0.000 0.192 33 E C 2.278 178.813 176.600 -0.108 0.000 0.991 33 E CA 3.457 59.799 56.400 -0.097 0.000 0.799 33 E CB -0.312 29.338 29.700 -0.083 0.000 0.748 33 E HN 0.124 8.300 8.360 -0.139 0.100 0.449 34 D N -0.358 119.952 120.400 -0.150 0.000 2.183 34 D HA -0.150 4.423 4.640 -0.111 0.000 0.203 34 D C 2.558 178.760 176.300 -0.163 0.000 0.969 34 D CA 3.141 57.048 54.000 -0.156 0.000 0.842 34 D CB 0.333 41.010 40.800 -0.205 0.000 0.957 34 D HN -0.466 7.796 8.370 -0.180 0.000 0.484 35 L N -0.392 120.713 121.223 -0.196 0.000 2.156 35 L HA -0.233 3.989 4.340 -0.197 0.000 0.208 35 L C 2.013 178.828 176.870 -0.091 0.000 1.095 35 L CA 2.486 57.224 54.840 -0.169 0.000 0.770 35 L CB -0.135 41.819 42.059 -0.174 0.000 0.914 35 L HN 0.268 8.350 8.230 -0.219 0.016 0.439 36 Q N -1.319 118.432 119.800 -0.082 0.000 2.083 36 Q HA -0.265 4.047 4.340 -0.046 0.000 0.198 36 Q C 0.405 176.379 176.000 -0.044 0.000 0.969 36 Q CA 2.551 58.321 55.803 -0.055 0.000 0.838 36 Q CB 0.359 29.065 28.738 -0.054 0.000 0.900 36 Q HN -0.174 7.832 8.270 -0.100 0.204 0.436 37 D N -0.646 119.726 120.400 -0.047 0.000 2.389 37 D HA -0.107 4.509 4.640 -0.040 0.000 0.247 37 D C -1.336 174.955 176.300 -0.014 0.000 1.128 37 D CA 0.839 54.817 54.000 -0.036 0.000 0.884 37 D CB 0.988 41.765 40.800 -0.037 0.000 1.194 37 D HN -0.654 7.679 8.370 -0.061 0.000 0.441 38 M N 4.440 124.015 119.600 -0.042 0.000 2.227 38 M HA -0.032 4.429 4.480 -0.033 0.000 0.349 38 M C -0.738 175.505 176.300 -0.096 0.000 1.443 38 M CA -0.818 54.430 55.300 -0.085 0.000 1.110 38 M CB 0.076 32.582 32.600 -0.156 0.000 1.773 38 M HN -0.154 8.103 8.290 -0.055 0.000 0.463 39 F N 5.251 125.141 119.950 -0.101 0.000 2.484 39 F HA 0.106 4.572 4.527 -0.101 0.000 0.360 39 F C -1.002 174.735 175.800 -0.106 0.000 1.101 39 F CA -0.692 57.245 58.000 -0.106 0.000 1.251 39 F CB 0.371 39.298 39.000 -0.120 0.000 1.132 39 F HN -0.062 8.332 8.300 0.156 0.000 0.570 40 I N 4.495 125.024 120.570 -0.067 0.000 2.433 40 I HA 0.200 4.199 4.170 -0.286 0.000 0.292 40 I C -1.243 174.796 176.117 -0.129 0.000 1.001 40 I CA -1.296 59.897 61.300 -0.179 0.000 1.119 40 I CB 2.794 40.674 38.000 -0.201 0.000 1.289 40 I HN 0.077 8.299 8.210 0.019 0.000 0.438 41 V N 5.369 125.186 119.914 -0.160 0.000 2.914 41 V HA 0.385 4.434 4.120 -0.119 0.000 0.314 41 V C -1.319 174.603 176.094 -0.287 0.000 1.084 41 V CA -1.959 60.262 62.300 -0.132 0.000 0.963 41 V CB 1.810 33.675 31.823 0.071 0.000 1.025 41 V HN -0.083 8.000 8.190 -0.177 0.000 0.432 42 H N 3.680 122.766 119.070 0.026 0.000 2.336 42 H HA 0.367 4.927 4.556 0.007 0.000 0.307 42 H C 0.408 175.745 175.328 0.015 0.000 1.056 42 H CA 1.111 57.167 56.048 0.013 0.000 1.471 42 H CB 1.322 31.088 29.762 0.007 0.000 1.502 42 H HN 1.000 9.784 8.280 0.117 -0.434 0.630 43 T N -1.818 112.844 114.554 0.179 0.000 2.912 43 T HA 0.146 4.543 4.350 0.079 0.000 0.280 43 T C 0.260 175.000 174.700 0.068 0.000 0.989 43 T CA -1.977 60.179 62.100 0.095 0.000 0.995 43 T CB 2.336 71.247 68.868 0.071 0.000 1.077 43 T HN -0.610 7.974 8.240 0.237 -0.202 0.531 44 I N 1.179 121.777 120.570 0.045 0.000 2.315 44 I HA -0.328 3.944 4.170 0.036 -0.080 0.248 44 I C 0.742 176.876 176.117 0.029 0.000 1.117 44 I CA 2.986 64.306 61.300 0.033 0.000 1.404 44 I CB 0.133 38.147 38.000 0.024 0.000 1.071 44 I HN 0.263 8.497 8.210 0.040 0.000 0.419 45 E N -1.567 118.650 120.200 0.029 0.000 2.171 45 E HA -0.388 4.165 4.350 0.016 -0.193 0.197 45 E C 2.172 178.786 176.600 0.024 0.000 0.997 45 E CA 3.685 60.098 56.400 0.023 0.000 0.810 45 E CB -1.266 28.447 29.700 0.022 0.000 0.738 45 E HN 0.366 8.744 8.360 0.031 0.000 0.467 46 E N -1.017 119.208 120.200 0.042 0.000 2.158 46 E HA -0.196 4.174 4.350 0.033 0.000 0.191 46 E C 2.141 178.754 176.600 0.022 0.000 0.982 46 E CA 2.217 58.645 56.400 0.046 0.000 0.823 46 E CB -0.203 29.554 29.700 0.095 0.000 0.766 46 E HN -0.625 7.640 8.360 0.054 0.128 0.468 47 I N 0.070 120.657 120.570 0.027 0.000 2.439 47 I HA -0.299 3.880 4.170 0.014 0.000 0.251 47 I C 1.664 177.759 176.117 -0.036 0.000 1.139 47 I CA 1.791 63.097 61.300 0.011 0.000 1.438 47 I CB -0.603 37.421 38.000 0.041 0.000 1.085 47 I HN -0.797 7.327 8.210 0.039 0.108 0.427 48 E N -0.649 119.540 120.200 -0.019 0.000 2.122 48 E HA -0.152 4.178 4.350 -0.033 0.000 0.190 48 E C 2.597 179.177 176.600 -0.032 0.000 0.977 48 E CA 2.485 58.871 56.400 -0.024 0.000 0.820 48 E CB -0.770 28.925 29.700 -0.007 0.000 0.770 48 E HN 0.055 8.401 8.360 -0.001 0.013 0.462 49 G N 0.396 109.180 108.800 -0.025 0.000 2.422 49 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.218 49 G HA3 -0.230 3.721 3.960 -0.014 0.000 0.218 49 G C 1.377 176.242 174.900 -0.057 0.000 1.140 49 G CA 1.807 46.892 45.100 -0.025 0.000 0.775 49 G HN -0.168 8.040 8.290 -0.014 0.074 0.545 50 L N 1.213 122.375 121.223 -0.100 0.000 2.093 50 L HA -0.204 4.035 4.340 -0.169 0.000 0.208 50 L C 2.069 178.807 176.870 -0.220 0.000 1.085 50 L CA 1.919 56.641 54.840 -0.197 0.000 0.755 50 L CB -0.518 41.351 42.059 -0.316 0.000 0.904 50 L HN -0.181 7.990 8.230 -0.083 0.009 0.435 51 I N -1.238 119.232 120.570 -0.166 0.000 2.315 51 I HA -0.620 3.471 4.170 -0.133 0.000 0.248 51 I C 1.938 178.050 176.117 -0.007 0.000 1.117 51 I CA 3.837 65.079 61.300 -0.097 0.000 1.404 51 I CB -0.598 37.362 38.000 -0.067 0.000 1.071 51 I HN -0.738 7.289 8.210 -0.144 0.097 0.419 52 S N 0.572 116.265 115.700 -0.012 0.000 2.400 52 S HA -0.366 4.124 4.470 0.034 0.000 0.232 52 S C 1.789 176.414 174.600 0.042 0.000 1.025 52 S CA 3.884 62.096 58.200 0.020 0.000 0.993 52 S CB -0.444 62.762 63.200 0.011 0.000 0.808 52 S HN 0.341 8.455 8.310 -0.031 0.177 0.478 53 A N -0.781 122.042 122.820 0.006 0.000 2.067 53 A HA -0.173 4.169 4.320 0.037 0.000 0.219 53 A C 0.762 178.401 177.584 0.092 0.000 1.158 53 A CA 1.840 53.882 52.037 0.008 0.000 0.661 53 A CB -0.573 18.376 19.000 -0.086 0.000 0.801 53 A HN -0.470 7.539 8.150 -0.036 0.119 0.452 54 H N -2.407 116.635 119.070 -0.047 0.000 2.520 54 H HA -0.071 4.513 4.556 0.047 0.000 0.279 54 H C 1.443 176.842 175.328 0.118 0.000 0.990 54 H CA 1.489 57.551 56.048 0.024 0.000 1.288 54 H CB 1.006 30.741 29.762 -0.044 0.000 1.446 54 H HN -0.403 7.762 8.280 0.102 0.175 0.538 55 D N 1.150 121.644 120.400 0.156 0.000 2.078 55 D HA -0.340 4.342 4.640 0.071 0.000 0.193 55 D C 1.729 178.097 176.300 0.113 0.000 0.990 55 D CA 3.853 57.911 54.000 0.097 0.000 0.827 55 D CB 0.191 41.031 40.800 0.068 0.000 0.975 55 D HN 0.058 8.405 8.370 0.140 0.107 0.451 56 Q N -2.985 116.899 119.800 0.141 0.000 2.364 56 Q HA -0.230 4.179 4.340 0.115 0.000 0.207 56 Q C 1.989 178.134 176.000 0.242 0.000 0.970 56 Q CA 2.301 58.199 55.803 0.158 0.000 0.888 56 Q CB -0.422 28.407 28.738 0.151 0.000 0.951 56 Q HN -0.214 8.135 8.270 0.131 0.000 0.469 57 F N 2.131 122.128 119.950 0.077 0.000 2.163 57 F HA 0.202 4.845 4.527 0.193 0.000 0.297 57 F C 1.241 177.074 175.800 0.054 0.000 1.094 57 F CA 1.719 59.775 58.000 0.095 0.000 1.290 57 F CB -0.150 38.876 39.000 0.042 0.000 1.017 57 F HN -0.283 8.067 8.300 0.345 0.157 0.483 58 K N -0.928 119.507 120.400 0.059 0.000 2.442 58 K HA -0.221 4.044 4.320 -0.093 0.000 0.198 58 K C 1.198 177.789 176.600 -0.014 0.000 1.042 58 K CA 1.975 58.242 56.287 -0.033 0.000 0.958 58 K CB -0.683 31.802 32.500 -0.026 0.000 0.766 58 K HN -0.176 8.058 8.250 0.120 0.088 0.474 59 S N -3.155 112.557 115.700 0.020 0.000 2.475 59 S HA 0.047 4.520 4.470 0.005 0.000 0.224 59 S C 1.020 175.624 174.600 0.007 0.000 1.042 59 S CA 2.259 60.469 58.200 0.017 0.000 0.935 59 S CB 1.048 64.269 63.200 0.035 0.000 0.801 59 S HN -0.372 7.794 8.310 0.057 0.178 0.509 60 T N 2.226 116.795 114.554 0.024 0.000 3.014 60 T HA -0.105 4.234 4.350 -0.019 0.000 0.263 60 T C 1.657 176.335 174.700 -0.037 0.000 1.078 60 T CA 2.922 65.029 62.100 0.011 0.000 1.135 60 T CB 0.153 69.115 68.868 0.157 0.000 0.895 60 T HN -0.598 7.574 8.240 0.050 0.098 0.480 61 L N 1.871 123.066 121.223 -0.045 0.000 1.971 61 L HA -0.221 4.269 4.340 0.249 0.000 0.215 61 L C -0.903 176.086 176.870 0.200 0.000 1.072 61 L CA 5.477 60.370 54.840 0.088 0.000 0.758 61 L CB -2.576 39.433 42.059 -0.084 0.000 0.889 61 L HN 0.316 8.459 8.230 -0.106 0.024 0.433 62 P HA -0.155 4.295 4.420 0.050 0.000 0.219 62 P C 1.366 178.622 177.300 -0.074 0.000 1.146 62 P CA 2.832 65.942 63.100 0.017 0.000 0.808 62 P CB -0.868 30.829 31.700 -0.005 0.000 0.779 63 D N -1.598 118.742 120.400 -0.101 0.000 2.120 63 D HA -0.185 4.354 4.640 -0.169 0.000 0.202 63 D C 1.615 177.729 176.300 -0.310 0.000 0.972 63 D CA 2.933 56.825 54.000 -0.181 0.000 0.837 63 D CB -0.663 40.041 40.800 -0.159 0.000 0.989 63 D HN -0.807 7.399 8.370 -0.067 0.125 0.469 64 A N -0.853 121.760 122.820 -0.345 0.000 2.067 64 A HA -0.234 3.648 4.320 -0.731 0.000 0.219 64 A C 1.778 178.881 177.584 -0.802 0.000 1.158 64 A CA 2.649 54.335 52.037 -0.586 0.000 0.661 64 A CB -0.466 18.165 19.000 -0.616 0.000 0.801 64 A HN 0.345 8.253 8.150 -0.226 0.107 0.452 65 D N -0.627 119.373 120.400 -0.667 0.000 2.097 65 D HA -0.343 3.174 4.640 -1.872 0.000 0.195 65 D C 1.985 177.909 176.300 -0.627 0.000 0.989 65 D CA 3.446 56.898 54.000 -0.913 0.000 0.827 65 D CB 0.049 40.682 40.800 -0.277 0.000 0.966 65 D HN 0.383 8.471 8.370 -0.261 0.125 0.456 66 R N -1.813 118.435 120.500 -0.420 0.000 2.148 66 R HA -0.247 3.920 4.340 -0.288 0.000 0.227 66 R C 2.300 178.359 176.300 -0.400 0.000 1.103 66 R CA 2.800 58.701 56.100 -0.332 0.000 0.983 66 R CB -0.065 30.093 30.300 -0.237 0.000 0.874 66 R HN -0.703 7.357 8.270 -0.351 0.000 0.451 67 E N 0.200 120.074 120.200 -0.545 0.000 2.077 67 E HA -0.303 3.753 4.350 -0.490 0.000 0.193 67 E C 1.902 178.088 176.600 -0.690 0.000 0.989 67 E CA 3.183 59.187 56.400 -0.659 0.000 0.800 67 E CB -0.359 28.785 29.700 -0.926 0.000 0.746 67 E HN -0.268 7.637 8.360 -0.569 0.113 0.452 68 R N -1.653 118.405 120.500 -0.737 0.000 2.096 68 R HA -0.304 3.911 4.340 -0.209 0.000 0.235 68 R C 2.366 178.504 176.300 -0.270 0.000 1.127 68 R CA 3.155 59.041 56.100 -0.357 0.000 0.968 68 R CB -0.374 29.786 30.300 -0.234 0.000 0.861 68 R HN -0.292 7.379 8.270 -0.863 0.081 0.440 69 E N -0.916 119.106 120.200 -0.298 0.000 2.107 69 E HA -0.195 4.062 4.350 -0.155 0.000 0.191 69 E C 2.125 178.619 176.600 -0.176 0.000 0.982 69 E CA 2.572 58.852 56.400 -0.200 0.000 0.809 69 E CB -0.224 29.365 29.700 -0.185 0.000 0.756 69 E HN -0.640 7.398 8.360 -0.377 0.096 0.459 70 A N -0.950 121.733 122.820 -0.227 0.000 2.119 70 A HA -0.128 4.106 4.320 -0.143 0.000 0.217 70 A C 1.911 179.374 177.584 -0.203 0.000 1.153 70 A CA 2.419 54.339 52.037 -0.195 0.000 0.692 70 A CB -0.610 18.259 19.000 -0.219 0.000 0.799 70 A HN 0.228 8.009 8.150 -0.289 0.195 0.458 71 I N -1.821 118.589 120.570 -0.267 0.000 2.480 71 I HA -0.399 3.544 4.170 -0.378 0.000 0.251 71 I C 1.278 177.224 176.117 -0.286 0.000 1.124 71 I CA 3.171 64.245 61.300 -0.378 0.000 1.444 71 I CB 0.677 38.400 38.000 -0.461 0.000 1.098 71 I HN -0.525 7.345 8.210 -0.281 0.171 0.428 72 L N -1.184 119.958 121.223 -0.135 0.000 2.217 72 L HA -0.283 4.119 4.340 0.104 0.000 0.211 72 L C 1.698 178.644 176.870 0.127 0.000 1.107 72 L CA 2.480 57.339 54.840 0.031 0.000 0.783 72 L CB -0.618 41.430 42.059 -0.019 0.000 0.919 72 L HN -0.535 7.597 8.230 -0.162 0.000 0.442 73 A N -2.240 120.588 122.820 0.014 0.000 2.121 73 A HA -0.210 4.132 4.320 0.037 0.000 0.218 73 A C 1.148 178.756 177.584 0.041 0.000 1.154 73 A CA 2.468 54.514 52.037 0.016 0.000 0.679 73 A CB -0.679 18.297 19.000 -0.039 0.000 0.795 73 A HN -0.247 7.812 8.150 -0.058 0.056 0.458 74 I N -3.590 117.016 120.570 0.059 0.000 2.585 74 I HA -0.222 3.988 4.170 0.066 0.000 0.254 74 I C 1.230 177.487 176.117 0.233 0.000 1.129 74 I CA 2.490 63.856 61.300 0.110 0.000 1.455 74 I CB 0.521 38.573 38.000 0.087 0.000 1.111 74 I HN -0.854 7.202 8.210 0.014 0.163 0.433 75 H N 0.833 120.046 119.070 0.237 0.000 2.495 75 H HA -0.298 4.453 4.556 0.326 0.000 0.287 75 H C 1.419 176.830 175.328 0.139 0.000 1.033 75 H CA 3.420 59.645 56.048 0.295 0.000 1.307 75 H CB 0.260 30.298 29.762 0.460 0.000 1.401 75 H HN -0.327 8.099 8.280 0.396 0.092 0.555 76 K N -1.670 118.773 120.400 0.072 0.000 2.147 76 K HA -0.354 3.862 4.320 -0.174 0.000 0.205 76 K C 2.522 179.073 176.600 -0.083 0.000 1.049 76 K CA 3.155 59.413 56.287 -0.048 0.000 0.936 76 K CB -0.745 31.783 32.500 0.047 0.000 0.722 76 K HN 0.114 8.455 8.250 0.210 0.035 0.446 77 E N -0.546 119.632 120.200 -0.036 0.000 2.158 77 E HA -0.190 4.133 4.350 -0.047 0.000 0.191 77 E C 1.404 177.957 176.600 -0.078 0.000 0.982 77 E CA 2.410 58.783 56.400 -0.045 0.000 0.823 77 E CB -0.077 29.610 29.700 -0.022 0.000 0.766 77 E HN -0.641 7.710 8.360 0.009 0.015 0.468 78 A N -3.236 119.534 122.820 -0.084 0.000 2.178 78 A HA -0.015 4.205 4.320 -0.167 0.000 0.211 78 A C 1.141 178.661 177.584 -0.108 0.000 1.157 78 A CA 1.877 53.839 52.037 -0.126 0.000 0.780 78 A CB -0.121 18.804 19.000 -0.125 0.000 0.828 78 A HN -0.713 7.317 8.150 -0.042 0.095 0.476 79 Q N -1.466 118.213 119.800 -0.202 0.000 2.349 79 Q HA -0.096 4.166 4.340 -0.131 0.000 0.209 79 Q C 1.585 177.494 176.000 -0.151 0.000 0.920 79 Q CA 2.064 57.727 55.803 -0.234 0.000 0.901 79 Q CB 0.639 29.035 28.738 -0.570 0.000 1.021 79 Q HN 0.214 8.295 8.270 -0.246 0.042 0.519 80 R N -0.305 120.114 120.500 -0.135 0.000 2.152 80 R HA -0.271 4.021 4.340 -0.080 0.000 0.232 80 R C 2.010 178.273 176.300 -0.062 0.000 1.117 80 R CA 3.117 59.166 56.100 -0.085 0.000 0.981 80 R CB -0.782 29.479 30.300 -0.066 0.000 0.870 80 R HN -0.453 7.726 8.270 -0.151 0.000 0.451 81 I N -4.337 116.195 120.570 -0.063 0.000 2.439 81 I HA 0.102 4.249 4.170 -0.038 0.000 0.251 81 I C 1.178 177.270 176.117 -0.042 0.000 1.139 81 I CA 2.423 63.695 61.300 -0.046 0.000 1.438 81 I CB -0.525 37.447 38.000 -0.046 0.000 1.085 81 I HN -0.421 7.717 8.210 -0.076 0.026 0.427 82 A N -0.425 122.365 122.820 -0.050 0.000 2.067 82 A HA 0.032 4.426 4.320 -0.045 -0.101 0.217 82 A C 1.360 178.902 177.584 -0.069 0.000 1.156 82 A CA 2.023 54.029 52.037 -0.052 0.000 0.683 82 A CB -0.260 18.713 19.000 -0.045 0.000 0.808 82 A HN -0.373 7.613 8.150 -0.059 0.129 0.455 83 E N -3.063 117.100 120.200 -0.061 0.000 2.478 83 E HA 0.018 4.329 4.350 -0.065 0.000 0.194 83 E C 0.765 177.336 176.600 -0.047 0.000 1.045 83 E CA 1.694 58.061 56.400 -0.056 0.000 0.868 83 E CB 0.211 29.883 29.700 -0.046 0.000 0.885 83 E HN -0.290 7.886 8.360 -0.062 0.147 0.505 84 S N -2.954 112.721 115.700 -0.041 0.000 2.575 84 S HA 0.024 4.481 4.470 -0.023 0.000 0.230 84 S C 0.263 174.854 174.600 -0.015 0.000 1.062 84 S CA 0.833 59.018 58.200 -0.025 0.000 0.913 84 S CB 1.877 65.066 63.200 -0.020 0.000 0.837 84 S HN -0.462 7.658 8.310 -0.043 0.165 0.487 85 N N 3.169 121.859 118.700 -0.017 0.000 2.272 85 N HA 0.232 4.991 4.740 0.032 0.000 0.305 85 N C -1.322 174.198 175.510 0.017 0.000 1.103 85 N CA -0.496 52.562 53.050 0.014 0.000 0.791 85 N CB 2.678 41.174 38.487 0.015 0.000 1.356 85 N HN -0.362 8.000 8.380 -0.030 0.000 0.486 86 H N 2.517 121.582 119.070 -0.007 0.000 3.220 86 H HA 0.004 4.556 4.556 -0.006 0.000 0.225 86 H C -0.078 175.246 175.328 -0.006 0.000 1.869 86 H CA 0.208 56.253 56.048 -0.006 0.000 1.428 86 H CB -1.445 28.314 29.762 -0.005 0.000 1.792 86 H HN 0.305 8.683 8.280 0.164 0.000 0.595 87 I N -0.343 120.271 120.570 0.074 0.000 2.970 87 I HA 0.222 4.434 4.170 0.070 0.000 0.310 87 I C -0.719 175.435 176.117 0.062 0.000 1.010 87 I CA -1.347 59.988 61.300 0.059 0.000 1.228 87 I CB 1.491 39.504 38.000 0.021 0.000 1.433 87 I HN -0.302 7.853 8.210 0.008 0.061 0.573 88 K N 1.279 121.706 120.400 0.045 0.000 2.562 88 K HA 0.240 4.586 4.320 0.042 0.000 0.206 88 K C -0.841 175.765 176.600 0.010 0.000 1.033 88 K CA -1.048 55.261 56.287 0.036 0.000 1.029 88 K CB -1.289 31.234 32.500 0.038 0.000 1.393 88 K HN 0.012 8.284 8.250 0.037 0.000 0.539 89 L N 3.062 124.283 121.223 -0.003 0.000 2.426 89 L HA 0.049 4.376 4.340 -0.021 0.000 0.271 89 L C 0.839 177.685 176.870 -0.041 0.000 1.169 89 L CA -0.096 54.729 54.840 -0.025 0.000 0.836 89 L CB 0.954 42.992 42.059 -0.036 0.000 1.112 89 L HN 0.344 8.573 8.230 -0.002 0.000 0.465 90 S N 3.832 119.494 115.700 -0.063 0.000 4.069 90 S HA 0.009 4.455 4.470 -0.041 0.000 0.192 90 S C 0.188 174.742 174.600 -0.078 0.000 1.441 90 S CA -0.155 58.008 58.200 -0.062 0.000 0.994 90 S CB -1.618 61.542 63.200 -0.066 0.000 1.456 90 S HN 0.432 8.696 8.310 -0.078 0.000 0.458 91 G N 4.145 112.905 108.800 -0.067 0.000 2.464 91 G HA2 -0.265 3.665 3.960 -0.049 0.000 0.216 91 G HA3 -0.265 3.653 3.960 -0.071 0.000 0.216 91 G C -0.342 174.503 174.900 -0.091 0.000 1.186 91 G CA -0.173 44.886 45.100 -0.069 0.000 1.010 91 G HN -0.196 7.989 8.290 -0.053 0.073 0.585 92 S N 3.775 119.413 115.700 -0.104 0.000 2.371 92 S HA -0.102 4.310 4.470 -0.097 0.000 0.221 92 S C -0.020 174.444 174.600 -0.227 0.000 1.036 92 S CA 1.359 59.484 58.200 -0.125 0.000 0.965 92 S CB 0.752 63.892 63.200 -0.099 0.000 0.845 92 S HN 0.313 8.568 8.310 -0.092 0.000 0.475 93 N N -1.317 117.224 118.700 -0.265 0.000 2.636 93 N HA 0.317 4.689 4.740 -0.613 0.000 0.261 93 N C -1.903 173.391 175.510 -0.360 0.000 1.195 93 N CA -1.163 51.631 53.050 -0.428 0.000 0.902 93 N CB 2.785 41.019 38.487 -0.421 0.000 1.627 93 N HN -0.189 8.073 8.380 -0.196 0.000 0.491 94 P HA 0.217 4.462 4.420 -0.292 0.000 0.222 94 P C -0.809 176.303 177.300 -0.313 0.000 1.157 94 P CA 1.620 64.434 63.100 -0.476 0.000 0.816 94 P CB 0.474 31.709 31.700 -0.776 0.000 0.813 95 Y N -3.823 116.441 120.300 -0.061 0.000 2.539 95 Y HA 0.053 4.607 4.550 0.006 0.000 0.284 95 Y C -0.122 175.781 175.900 0.005 0.000 1.134 95 Y CA 0.172 58.270 58.100 -0.003 0.000 1.251 95 Y CB 0.666 39.149 38.460 0.038 0.000 1.260 95 Y HN -0.253 7.802 8.280 -0.376 0.000 0.528 96 T N -0.518 114.108 114.554 0.120 0.000 2.864 96 T HA 0.088 4.501 4.350 0.106 0.000 0.299 96 T C -0.619 174.084 174.700 0.006 0.000 1.011 96 T CA -1.243 60.915 62.100 0.097 0.000 0.975 96 T CB 0.405 69.385 68.868 0.187 0.000 0.962 96 T HN -0.646 7.618 8.240 0.039 0.000 0.448 97 T N 11.162 125.723 114.554 0.012 0.000 4.475 97 T HA -0.023 4.289 4.350 -0.063 0.000 0.254 97 T C -1.015 173.686 174.700 0.002 0.000 1.160 97 T CA 0.249 62.338 62.100 -0.019 0.000 1.091 97 T CB -1.233 67.630 68.868 -0.009 0.000 1.377 97 T HN 0.399 8.662 8.240 0.038 0.000 1.057 98 V N 1.016 120.927 119.914 -0.005 0.000 2.577 98 V HA 0.306 4.450 4.120 0.039 0.000 0.303 98 V C -1.329 174.764 176.094 -0.001 0.000 1.042 98 V CA -2.426 59.900 62.300 0.043 0.000 0.872 98 V CB 1.876 33.795 31.823 0.161 0.000 0.998 98 V HN -0.191 7.908 8.190 -0.056 0.058 0.423 99 T N 2.373 116.933 114.554 0.011 0.000 2.922 99 T HA 0.454 4.781 4.350 -0.039 0.000 0.285 99 T C -0.516 174.203 174.700 0.031 0.000 1.005 99 T CA -3.137 58.961 62.100 -0.002 0.000 1.061 99 T CB 0.066 68.933 68.868 -0.002 0.000 1.007 99 T HN -0.034 8.218 8.240 0.020 0.000 0.502 100 P HA -0.254 4.162 4.420 -0.007 0.000 0.216 100 P C 1.418 178.722 177.300 0.006 0.000 1.154 100 P CA 2.813 65.886 63.100 -0.045 0.000 0.865 100 P CB 0.379 31.965 31.700 -0.191 0.000 0.789 101 Q N -2.386 117.422 119.800 0.012 0.000 2.079 101 Q HA -0.268 4.091 4.340 0.033 0.000 0.200 101 Q C 2.349 178.374 176.000 0.042 0.000 0.974 101 Q CA 3.565 59.385 55.803 0.029 0.000 0.840 101 Q CB -0.547 28.205 28.738 0.024 0.000 0.898 101 Q HN 0.390 8.651 8.270 0.004 0.011 0.430 102 I N -0.243 120.350 120.570 0.039 0.000 2.264 102 I HA -0.398 3.793 4.170 0.036 0.000 0.248 102 I C 2.397 178.545 176.117 0.052 0.000 1.111 102 I CA 3.104 64.429 61.300 0.041 0.000 1.382 102 I CB -0.441 37.581 38.000 0.036 0.000 1.060 102 I HN -0.149 7.992 8.210 0.032 0.088 0.418 103 I N -0.541 120.070 120.570 0.068 0.000 2.584 103 I HA -0.397 3.784 4.170 0.019 0.000 0.255 103 I C 1.393 177.575 176.117 0.107 0.000 1.145 103 I CA 3.061 64.402 61.300 0.068 0.000 1.462 103 I CB 0.257 38.329 38.000 0.120 0.000 1.102 103 I HN -0.042 8.201 8.210 0.074 0.011 0.433 104 N N 0.456 119.219 118.700 0.106 0.000 2.173 104 N HA -0.156 4.682 4.740 0.163 0.000 0.184 104 N C 2.367 177.986 175.510 0.182 0.000 1.025 104 N CA 3.089 56.221 53.050 0.137 0.000 0.852 104 N CB -0.236 38.299 38.487 0.079 0.000 0.998 104 N HN -0.124 8.219 8.380 0.078 0.085 0.427 105 S N 0.227 115.998 115.700 0.118 0.000 2.423 105 S HA -0.207 4.330 4.470 0.111 0.000 0.231 105 S C 1.921 176.581 174.600 0.100 0.000 1.014 105 S CA 3.240 61.501 58.200 0.101 0.000 0.965 105 S CB -0.471 62.766 63.200 0.062 0.000 0.785 105 S HN 0.576 8.823 8.310 0.089 0.116 0.495 106 K N 3.247 123.706 120.400 0.098 0.000 2.057 106 K HA -0.224 4.120 4.320 0.039 0.000 0.206 106 K C 1.697 178.367 176.600 0.116 0.000 1.050 106 K CA 3.370 59.699 56.287 0.070 0.000 0.935 106 K CB -0.086 32.431 32.500 0.029 0.000 0.715 106 K HN -0.689 7.601 8.250 0.094 0.017 0.439 107 W N 0.174 121.479 121.300 0.009 0.000 2.358 107 W HA -0.367 4.358 4.660 0.110 0.000 0.303 107 W C 1.428 177.996 176.519 0.082 0.000 1.208 107 W CA 3.199 60.590 57.345 0.077 0.000 1.274 107 W CB 0.213 29.743 29.460 0.117 0.000 1.138 107 W HN -0.414 7.884 8.180 0.322 0.075 0.515 108 E N -1.578 118.736 120.200 0.190 0.000 2.153 108 E HA -0.360 4.036 4.350 0.077 0.000 0.194 108 E C 2.686 179.281 176.600 -0.009 0.000 0.988 108 E CA 3.331 59.782 56.400 0.085 0.000 0.811 108 E CB -0.686 29.087 29.700 0.121 0.000 0.746 108 E HN -0.241 8.208 8.360 0.280 0.079 0.466 109 K N -0.528 119.869 120.400 -0.005 0.000 2.057 109 K HA -0.227 4.084 4.320 -0.016 0.000 0.206 109 K C 2.590 179.150 176.600 -0.067 0.000 1.050 109 K CA 3.082 59.353 56.287 -0.026 0.000 0.935 109 K CB 0.046 32.538 32.500 -0.014 0.000 0.715 109 K HN -0.294 7.861 8.250 0.031 0.113 0.439 110 V N 0.415 120.256 119.914 -0.122 0.000 2.287 110 V HA -0.558 3.508 4.120 -0.091 0.000 0.248 110 V C 1.970 177.967 176.094 -0.161 0.000 1.053 110 V CA 4.627 66.831 62.300 -0.160 0.000 1.027 110 V CB -0.235 31.423 31.823 -0.275 0.000 0.646 110 V HN -0.138 7.910 8.190 -0.112 0.075 0.447 111 Q N -2.523 117.107 119.800 -0.284 0.000 2.084 111 Q HA -0.290 3.925 4.340 -0.209 0.000 0.202 111 Q C 2.962 178.926 176.000 -0.060 0.000 0.978 111 Q CA 3.091 58.773 55.803 -0.200 0.000 0.844 111 Q CB -0.401 28.219 28.738 -0.197 0.000 0.898 111 Q HN 0.125 8.169 8.270 -0.375 0.000 0.426 112 Q N -1.105 118.670 119.800 -0.042 0.000 2.291 112 Q HA -0.194 4.148 4.340 0.003 0.000 0.205 112 Q C 1.709 177.714 176.000 0.008 0.000 0.970 112 Q CA 2.656 58.455 55.803 -0.007 0.000 0.876 112 Q CB -0.526 28.209 28.738 -0.005 0.000 0.935 112 Q HN -0.178 8.054 8.270 -0.063 0.000 0.455 113 L N -2.552 118.674 121.223 0.006 0.000 2.509 113 L HA -0.056 4.293 4.340 0.015 0.000 0.222 113 L C 1.393 178.313 176.870 0.083 0.000 1.123 113 L CA 0.676 55.529 54.840 0.021 0.000 0.856 113 L CB 0.062 42.114 42.059 -0.011 0.000 0.985 113 L HN -0.839 7.243 8.230 -0.015 0.140 0.456 114 V N 0.860 120.845 119.914 0.119 0.000 2.233 114 V HA -0.325 4.035 4.120 0.400 0.000 0.247 114 V C -1.046 175.204 176.094 0.260 0.000 1.050 114 V CA 6.594 69.029 62.300 0.225 0.000 1.010 114 V CB -2.879 29.000 31.823 0.093 0.000 0.637 114 V HN -0.734 7.321 8.190 0.065 0.173 0.444 115 P HA -0.219 4.297 4.420 0.160 0.000 0.217 115 P C 1.065 178.457 177.300 0.154 0.000 1.150 115 P CA 3.034 66.220 63.100 0.142 0.000 0.832 115 P CB -0.560 31.194 31.700 0.091 0.000 0.787 116 K N -2.075 118.387 120.400 0.102 0.000 2.044 116 K HA -0.462 3.890 4.320 0.053 0.000 0.210 116 K C 2.065 178.732 176.600 0.111 0.000 1.049 116 K CA 3.636 59.969 56.287 0.077 0.000 0.927 116 K CB -0.205 32.316 32.500 0.036 0.000 0.713 116 K HN -0.409 7.890 8.250 0.082 0.000 0.443 117 R N -1.622 118.924 120.500 0.077 0.000 2.093 117 R HA -0.205 4.174 4.340 0.065 0.000 0.224 117 R C 1.773 178.033 176.300 -0.068 0.000 1.101 117 R CA 2.625 58.702 56.100 -0.039 0.000 0.979 117 R CB -0.352 29.779 30.300 -0.283 0.000 0.877 117 R HN -0.436 7.888 8.270 0.091 0.000 0.441 118 D N -1.628 118.844 120.400 0.120 0.000 2.218 118 D HA -0.266 4.475 4.640 0.168 0.000 0.204 118 D C 2.180 178.552 176.300 0.119 0.000 0.976 118 D CA 3.461 57.576 54.000 0.192 0.000 0.853 118 D CB 0.148 41.119 40.800 0.285 0.000 0.939 118 D HN 0.191 8.635 8.370 0.244 0.072 0.481 119 H N -0.020 119.089 119.070 0.065 0.000 2.355 119 H HA -0.129 4.458 4.556 0.052 0.000 0.303 119 H C 1.583 176.954 175.328 0.071 0.000 1.061 119 H CA 3.502 59.585 56.048 0.058 0.000 1.368 119 H CB 0.635 30.428 29.762 0.051 0.000 1.412 119 H HN 0.050 8.260 8.280 0.247 0.218 0.523 120 A N -0.700 122.289 122.820 0.281 0.000 1.933 120 A HA -0.278 4.202 4.320 0.268 0.000 0.218 120 A C 2.063 179.851 177.584 0.339 0.000 1.175 120 A CA 3.016 55.235 52.037 0.304 0.000 0.628 120 A CB -0.768 18.452 19.000 0.366 0.000 0.814 120 A HN -0.278 8.033 8.150 0.269 0.000 0.444 121 L N -1.842 119.468 121.223 0.145 0.000 1.994 121 L HA -0.399 3.918 4.340 -0.039 0.000 0.208 121 L C 2.101 178.977 176.870 0.010 0.000 1.071 121 L CA 3.211 58.014 54.840 -0.062 0.000 0.745 121 L CB -0.133 41.737 42.059 -0.315 0.000 0.892 121 L HN 0.092 8.347 8.230 0.065 0.014 0.431 122 L N -2.210 119.002 121.223 -0.017 0.000 2.141 122 L HA -0.402 3.921 4.340 -0.029 0.000 0.209 122 L C 2.038 178.890 176.870 -0.030 0.000 1.094 122 L CA 3.766 58.583 54.840 -0.038 0.000 0.763 122 L CB -0.240 41.772 42.059 -0.078 0.000 0.908 122 L HN -0.670 7.547 8.230 -0.022 0.000 0.437 123 E N -0.807 119.382 120.200 -0.019 0.000 2.072 123 E HA -0.376 3.957 4.350 -0.028 0.000 0.191 123 E C 2.737 179.362 176.600 0.041 0.000 0.985 123 E CA 3.482 59.885 56.400 0.005 0.000 0.801 123 E CB -0.384 29.348 29.700 0.053 0.000 0.750 123 E HN -0.101 8.252 8.360 -0.011 0.000 0.452 124 E N -1.560 118.694 120.200 0.090 0.000 2.072 124 E HA -0.224 4.159 4.350 0.055 0.000 0.191 124 E C 2.954 179.593 176.600 0.065 0.000 0.985 124 E CA 2.663 59.119 56.400 0.093 0.000 0.801 124 E CB -0.105 29.713 29.700 0.198 0.000 0.750 124 E HN -0.172 8.269 8.360 0.135 0.000 0.452 125 Q N -0.470 119.364 119.800 0.057 0.000 2.224 125 Q HA -0.199 4.162 4.340 0.037 0.000 0.203 125 Q C 2.457 178.467 176.000 0.016 0.000 0.970 125 Q CA 2.724 58.545 55.803 0.030 0.000 0.865 125 Q CB -0.500 28.244 28.738 0.009 0.000 0.922 125 Q HN 0.214 8.522 8.270 0.063 0.000 0.445 126 S N -1.117 114.589 115.700 0.010 0.000 2.562 126 S HA -0.067 4.404 4.470 0.002 0.000 0.221 126 S C 0.422 175.026 174.600 0.007 0.000 0.975 126 S CA 1.826 60.028 58.200 0.003 0.000 0.918 126 S CB 0.124 63.320 63.200 -0.008 0.000 0.772 126 S HN -0.479 7.710 8.310 0.012 0.129 0.531 127 K N -1.288 119.119 120.400 0.012 0.000 2.372 127 K HA 0.134 4.458 4.320 0.007 0.000 0.200 127 K C 0.220 176.827 176.600 0.011 0.000 1.022 127 K CA -0.240 56.053 56.287 0.010 0.000 1.125 127 K CB -0.032 32.474 32.500 0.010 0.000 0.855 127 K HN -0.553 7.523 8.250 0.018 0.185 0.524 128 Q N -1.344 118.465 119.800 0.014 0.000 2.969 128 Q HA -0.114 4.236 4.340 0.016 0.000 0.324 128 Q C 0.167 176.175 176.000 0.012 0.000 1.146 128 Q CA 0.491 56.304 55.803 0.016 0.000 0.399 128 Q CB 0.948 29.699 28.738 0.021 0.000 5.481 128 Q HN -0.567 7.528 8.270 0.015 0.184 0.323 129 Q N 0.000 119.808 119.800 0.013 0.000 2.315 129 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 129 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 129 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 129 Q HN 0.000 8.279 8.270 0.015 0.000 0.481