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 2crr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAQ KLNEQHQLIL SKLLREEDNK YCADCEAKGP RWASWNIGVF DATA SEQUENCE ICIRCAGIHR NLGVHISRVK SVNLDQWTAE QIQCMQDMGN TKARLLYEAN DATA SEQUENCE LPENFRRPQT DQAVEFFIRD KYEKKKYYDK NAIAISGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 5.542 121.241 115.700 -0.001 0.000 2.642 2 S HA 0.259 4.728 4.470 -0.002 0.000 0.309 2 S C 0.980 175.579 174.600 -0.002 0.000 1.125 2 S CA -0.649 57.550 58.200 -0.002 0.000 1.055 2 S CB 0.809 64.009 63.200 -0.001 0.000 1.157 2 S HN 0.027 8.337 8.310 0.000 0.000 0.513 3 S N 5.432 121.130 115.700 -0.003 0.000 2.365 3 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 3 S C 0.846 175.444 174.600 -0.003 0.000 1.039 3 S CA 1.547 59.745 58.200 -0.003 0.000 1.033 3 S CB 0.385 63.583 63.200 -0.004 0.000 0.887 3 S HN 0.410 8.718 8.310 -0.003 0.000 0.447 4 G N 0.412 109.209 108.800 -0.004 0.000 2.650 4 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.264 4 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.264 4 G C -0.587 174.310 174.900 -0.005 0.000 1.263 4 G CA -0.296 44.801 45.100 -0.005 0.000 0.960 4 G HN -0.283 8.004 8.290 -0.005 0.000 0.548 5 S N 1.094 116.792 115.700 -0.005 0.000 3.549 5 S HA -0.305 4.163 4.470 -0.004 0.000 0.366 5 S C -1.283 173.313 174.600 -0.007 0.000 1.012 5 S CA 0.895 59.092 58.200 -0.005 0.000 1.141 5 S CB -0.016 63.181 63.200 -0.005 0.000 0.910 5 S HN 0.403 8.711 8.310 -0.004 0.000 0.471 6 S N 0.764 116.460 115.700 -0.007 0.000 2.789 6 S HA 0.195 4.659 4.470 -0.010 0.000 0.286 6 S C -1.140 173.455 174.600 -0.009 0.000 1.153 6 S CA 0.056 58.251 58.200 -0.010 0.000 1.084 6 S CB 0.771 63.964 63.200 -0.012 0.000 1.036 6 S HN -0.360 7.939 8.310 -0.006 0.008 0.484 7 G N 2.335 111.130 108.800 -0.009 0.000 3.250 7 G HA2 0.014 3.968 3.960 -0.010 0.000 0.235 7 G HA3 0.014 3.970 3.960 -0.006 0.000 0.235 7 G C -0.865 174.032 174.900 -0.006 0.000 3.899 7 G CA 0.164 45.260 45.100 -0.008 0.000 0.435 7 G HN 0.097 8.381 8.290 -0.009 0.000 0.310 8 K N 2.105 122.500 120.400 -0.008 0.000 2.965 8 K HA 0.314 4.631 4.320 -0.005 0.000 0.216 8 K C 0.483 177.079 176.600 -0.008 0.000 1.164 8 K CA -1.627 54.656 56.287 -0.007 0.000 1.153 8 K CB -0.065 32.429 32.500 -0.009 0.000 1.045 8 K HN 0.071 8.314 8.250 -0.011 0.000 0.460 9 A N -0.298 122.518 122.820 -0.006 0.000 1.954 9 A HA -0.353 3.963 4.320 -0.007 0.000 0.222 9 A C 1.204 178.785 177.584 -0.005 0.000 1.199 9 A CA 2.553 54.587 52.037 -0.004 0.000 0.657 9 A CB -0.431 18.570 19.000 0.002 0.000 0.823 9 A HN 0.164 8.234 8.150 -0.005 0.077 0.463 10 Q N -1.637 118.161 119.800 -0.003 0.000 2.084 10 Q HA -0.364 3.976 4.340 -0.001 0.000 0.215 10 Q C 2.307 178.302 176.000 -0.008 0.000 1.020 10 Q CA 3.075 58.876 55.803 -0.003 0.000 0.887 10 Q CB -0.335 28.401 28.738 -0.003 0.000 0.975 10 Q HN -0.131 8.129 8.270 -0.002 0.009 0.413 11 K N -1.600 118.794 120.400 -0.010 0.000 2.057 11 K HA -0.201 4.111 4.320 -0.013 0.000 0.207 11 K C 2.382 178.971 176.600 -0.018 0.000 1.049 11 K CA 2.354 58.632 56.287 -0.014 0.000 0.931 11 K CB -0.203 32.288 32.500 -0.014 0.000 0.714 11 K HN -0.405 7.839 8.250 -0.009 0.000 0.440 12 L N 0.167 121.379 121.223 -0.018 0.000 2.922 12 L HA 0.054 4.376 4.340 -0.030 0.000 0.244 12 L C -1.531 175.324 176.870 -0.025 0.000 1.324 12 L CA -1.501 53.325 54.840 -0.024 0.000 1.172 12 L CB -3.017 39.029 42.059 -0.023 0.000 1.545 12 L HN -0.704 7.427 8.230 -0.015 0.090 0.438 13 N N -0.201 118.485 118.700 -0.024 0.000 2.508 13 N HA -0.185 4.548 4.740 -0.011 0.000 0.264 13 N C -0.388 175.095 175.510 -0.046 0.000 1.216 13 N CA 0.326 53.363 53.050 -0.022 0.000 0.943 13 N CB 0.445 38.923 38.487 -0.016 0.000 1.113 13 N HN -0.491 7.754 8.380 -0.023 0.121 0.447 14 E N -5.539 114.633 120.200 -0.047 0.000 2.440 14 E HA -0.455 3.839 4.350 -0.092 0.000 0.246 14 E C -1.323 175.148 176.600 -0.216 0.000 1.165 14 E CA 1.476 57.808 56.400 -0.114 0.000 0.726 14 E CB -2.080 27.562 29.700 -0.098 0.000 1.271 14 E HN 0.484 8.834 8.360 -0.016 0.000 0.397 15 Q N -1.316 118.396 119.800 -0.147 0.000 2.523 15 Q HA 0.234 4.447 4.340 -0.212 0.000 0.251 15 Q C -0.735 175.231 176.000 -0.056 0.000 1.033 15 Q CA -1.298 54.419 55.803 -0.142 0.000 0.746 15 Q CB 0.184 28.878 28.738 -0.074 0.000 1.189 15 Q HN -0.303 7.916 8.270 -0.068 0.011 0.508 16 H N 6.005 125.056 119.070 -0.032 0.000 2.261 16 H HA -0.296 4.239 4.556 -0.036 0.000 0.301 16 H C 1.722 176.989 175.328 -0.102 0.000 1.067 16 H CA 2.716 58.735 56.048 -0.049 0.000 1.297 16 H CB 0.056 29.801 29.762 -0.029 0.000 1.377 16 H HN 0.577 8.607 8.280 -0.416 0.000 0.492 17 Q N -1.026 118.781 119.800 0.010 0.000 2.207 17 Q HA -0.409 3.833 4.340 -0.163 0.000 0.215 17 Q C 2.565 178.513 176.000 -0.087 0.000 1.006 17 Q CA 2.870 58.621 55.803 -0.087 0.000 0.903 17 Q CB -0.941 27.752 28.738 -0.075 0.000 0.947 17 Q HN 0.432 8.722 8.270 0.034 0.000 0.414 18 L N -1.878 119.314 121.223 -0.052 0.000 2.023 18 L HA -0.207 4.096 4.340 -0.063 0.000 0.205 18 L C 2.037 178.883 176.870 -0.040 0.000 1.073 18 L CA 2.479 57.290 54.840 -0.049 0.000 0.745 18 L CB -0.863 41.175 42.059 -0.037 0.000 0.900 18 L HN -0.301 7.890 8.230 -0.039 0.016 0.435 19 I N -0.883 119.683 120.570 -0.008 0.000 2.143 19 I HA -0.694 3.482 4.170 0.010 0.000 0.245 19 I C 1.927 178.039 176.117 -0.008 0.000 1.068 19 I CA 4.257 65.563 61.300 0.010 0.000 1.326 19 I CB -0.293 37.739 38.000 0.052 0.000 1.028 19 I HN -0.751 7.414 8.210 0.011 0.052 0.412 20 L N -3.177 118.020 121.223 -0.043 0.000 2.051 20 L HA -0.560 3.829 4.340 0.081 0.000 0.214 20 L C 1.963 178.790 176.870 -0.072 0.000 1.076 20 L CA 3.622 58.442 54.840 -0.033 0.000 0.758 20 L CB -0.777 41.169 42.059 -0.189 0.000 0.890 20 L HN -0.179 8.012 8.230 -0.065 -0.001 0.433 21 S N -1.265 114.371 115.700 -0.107 0.000 2.355 21 S HA -0.380 3.977 4.470 -0.189 0.000 0.222 21 S C 2.097 176.619 174.600 -0.130 0.000 1.031 21 S CA 3.369 61.486 58.200 -0.139 0.000 0.993 21 S CB -0.425 62.710 63.200 -0.109 0.000 0.859 21 S HN -0.060 8.086 8.310 -0.096 0.106 0.453 22 K N 1.412 121.766 120.400 -0.077 0.000 2.127 22 K HA -0.344 3.942 4.320 -0.056 0.000 0.208 22 K C 2.612 179.175 176.600 -0.063 0.000 1.047 22 K CA 3.137 59.391 56.287 -0.054 0.000 0.927 22 K CB -0.216 32.271 32.500 -0.021 0.000 0.716 22 K HN -0.507 7.636 8.250 -0.061 0.070 0.450 23 L N -1.632 119.551 121.223 -0.066 0.000 1.988 23 L HA -0.346 3.994 4.340 0.000 0.000 0.207 23 L C 2.403 179.139 176.870 -0.223 0.000 1.071 23 L CA 2.732 57.535 54.840 -0.061 0.000 0.744 23 L CB -0.352 41.766 42.059 0.099 0.000 0.893 23 L HN -0.549 7.637 8.230 -0.050 0.015 0.433 24 L N -1.844 119.084 121.223 -0.492 0.000 2.051 24 L HA -0.439 3.683 4.340 -0.676 -0.188 0.214 24 L C 2.622 179.341 176.870 -0.251 0.000 1.076 24 L CA 2.856 57.370 54.840 -0.544 0.000 0.758 24 L CB -0.645 41.065 42.059 -0.582 0.000 0.890 24 L HN -0.632 7.276 8.230 -0.537 0.000 0.433 25 R N -3.247 117.147 120.500 -0.177 0.000 2.103 25 R HA -0.397 3.883 4.340 -0.101 0.000 0.242 25 R C 0.733 177.000 176.300 -0.056 0.000 1.142 25 R CA 2.445 58.485 56.100 -0.100 0.000 0.960 25 R CB -0.102 30.153 30.300 -0.075 0.000 0.858 25 R HN -0.249 7.897 8.270 -0.188 0.011 0.439 26 E N -1.580 118.592 120.200 -0.046 0.000 2.452 26 E HA -0.179 4.174 4.350 0.005 0.000 0.261 26 E C 0.919 177.535 176.600 0.025 0.000 0.987 26 E CA 0.578 56.977 56.400 -0.002 0.000 0.926 26 E CB 0.077 29.785 29.700 0.013 0.000 0.934 26 E HN -0.498 7.715 8.360 -0.067 0.107 0.452 27 E N 3.535 123.765 120.200 0.050 0.000 2.219 27 E HA -0.365 4.062 4.350 0.129 0.000 0.198 27 E C 1.581 178.245 176.600 0.107 0.000 0.998 27 E CA 2.851 59.305 56.400 0.090 0.000 0.818 27 E CB -0.193 29.547 29.700 0.066 0.000 0.741 27 E HN 0.646 9.029 8.360 0.039 0.000 0.477 28 D N -2.715 117.735 120.400 0.084 0.000 2.178 28 D HA -0.231 4.468 4.640 0.098 0.000 0.202 28 D C -0.127 176.253 176.300 0.134 0.000 0.974 28 D CA 2.485 56.547 54.000 0.102 0.000 0.841 28 D CB -0.243 40.614 40.800 0.094 0.000 0.953 28 D HN 0.409 8.783 8.370 0.066 0.035 0.478 29 N N -3.344 115.413 118.700 0.095 0.000 2.401 29 N HA 0.257 5.094 4.740 0.162 0.000 0.264 29 N C -0.514 174.983 175.510 -0.021 0.000 1.238 29 N CA -1.141 51.945 53.050 0.059 0.000 0.889 29 N CB -0.018 38.438 38.487 -0.052 0.000 1.196 29 N HN -0.156 8.119 8.380 0.060 0.141 0.511 30 K N -0.058 120.408 120.400 0.111 0.000 2.356 30 K HA 0.062 4.437 4.320 -0.097 -0.113 0.195 30 K C -1.930 174.635 176.600 -0.058 0.000 1.037 30 K CA 1.417 57.741 56.287 0.061 0.000 1.014 30 K CB 1.580 34.220 32.500 0.234 0.000 0.815 30 K HN -0.803 7.401 8.250 0.194 0.163 0.507 31 Y N -5.430 114.887 120.300 0.029 0.000 2.553 31 Y HA 0.253 4.934 4.550 0.046 -0.103 0.347 31 Y C -0.181 175.776 175.900 0.096 0.000 1.019 31 Y CA -1.702 56.431 58.100 0.056 0.000 1.032 31 Y CB 3.002 41.496 38.460 0.056 0.000 1.284 31 Y HN -0.925 7.536 8.280 0.373 0.042 0.466 32 C N 0.339 119.786 119.300 0.244 0.000 2.745 32 C HA -0.197 4.553 4.460 0.205 -0.166 0.402 32 C C 1.413 176.540 174.990 0.229 0.000 1.261 32 C CA 1.029 60.174 59.018 0.213 0.000 1.908 32 C CB 0.899 28.746 27.740 0.180 0.000 2.707 32 C HN 0.261 8.685 8.230 0.219 -0.062 0.672 33 A N 2.803 125.748 122.820 0.208 0.000 2.307 33 A HA 0.181 4.631 4.320 0.218 0.000 0.218 33 A C -1.035 176.695 177.584 0.245 0.000 1.228 33 A CA 1.130 53.294 52.037 0.211 0.000 0.857 33 A CB 0.037 19.144 19.000 0.179 0.000 0.897 33 A HN 0.305 8.566 8.150 0.184 0.000 0.495 34 D N -3.312 117.244 120.400 0.260 0.000 3.118 34 D HA 0.149 5.062 4.640 0.454 0.000 0.222 34 D C 0.738 177.231 176.300 0.321 0.000 1.470 34 D CA 2.000 56.213 54.000 0.355 0.000 1.347 34 D CB 1.728 42.720 40.800 0.320 0.000 1.221 34 D HN -0.607 7.814 8.370 0.227 0.085 0.326 35 C N -1.754 117.683 119.300 0.228 0.000 2.626 35 C HA 0.239 4.778 4.460 0.131 0.000 0.266 35 C C -0.478 174.602 174.990 0.150 0.000 1.317 35 C CA -1.064 58.048 59.018 0.157 0.000 1.716 35 C CB -0.382 27.433 27.740 0.123 0.000 1.819 35 C HN -0.397 7.959 8.230 0.211 0.000 0.578 36 E N -1.361 118.956 120.200 0.194 0.000 2.328 36 E HA -0.458 4.340 4.350 0.276 -0.282 0.233 36 E C -0.995 175.786 176.600 0.301 0.000 1.219 36 E CA 0.817 57.357 56.400 0.233 0.000 0.717 36 E CB -1.613 28.172 29.700 0.140 0.000 1.210 36 E HN -0.159 8.332 8.360 0.213 -0.003 0.381 37 A N -2.817 120.137 122.820 0.223 0.000 2.307 37 A HA -0.182 4.235 4.320 0.162 0.000 0.271 37 A C -0.915 176.738 177.584 0.114 0.000 1.188 37 A CA 0.551 52.687 52.037 0.165 0.000 0.810 37 A CB 1.258 20.317 19.000 0.098 0.000 1.123 37 A HN -0.503 7.753 8.150 0.190 0.008 0.509 38 K N 0.028 120.411 120.400 -0.027 0.000 2.404 38 K HA -0.023 3.857 4.320 -0.734 0.000 0.257 38 K C 0.103 176.571 176.600 -0.221 0.000 1.026 38 K CA -0.377 55.741 56.287 -0.281 0.000 0.951 38 K CB 0.100 32.518 32.500 -0.137 0.000 1.203 38 K HN 0.018 8.279 8.250 0.019 0.000 0.446 39 G N 4.538 113.166 108.800 -0.287 0.000 2.683 39 G HA2 -0.210 3.631 3.960 -0.198 0.000 0.234 39 G HA3 -0.210 3.675 3.960 -0.125 0.000 0.234 39 G C -2.237 172.625 174.900 -0.063 0.000 1.135 39 G CA -0.720 44.281 45.100 -0.164 0.000 0.975 39 G HN -0.063 7.958 8.290 -0.448 0.000 0.511 40 P HA 0.138 4.628 4.420 0.117 0.000 0.264 40 P C -0.490 176.872 177.300 0.102 0.000 1.537 40 P CA -1.315 61.831 63.100 0.077 0.000 1.189 40 P CB -0.089 31.682 31.700 0.119 0.000 1.687 41 R N 4.429 124.997 120.500 0.114 0.000 2.107 41 R HA -0.210 4.119 4.340 -0.018 0.000 0.223 41 R C -0.215 176.161 176.300 0.128 0.000 1.138 41 R CA 0.890 57.019 56.100 0.047 0.000 0.900 41 R CB 0.240 30.520 30.300 -0.035 0.000 0.814 41 R HN -0.252 8.098 8.270 0.134 0.000 0.437 42 W N -3.409 117.948 121.300 0.095 0.000 2.275 42 W HA -0.244 4.501 4.660 0.140 0.000 0.353 42 W C -0.881 175.738 176.519 0.167 0.000 1.277 42 W CA 1.474 58.889 57.345 0.117 0.000 1.347 42 W CB 0.019 29.512 29.460 0.056 0.000 1.220 42 W HN -0.624 7.825 8.180 0.447 0.000 0.613 43 A N -1.905 121.159 122.820 0.407 0.000 2.540 43 A HA 0.281 4.824 4.320 0.120 -0.150 0.297 43 A C -2.256 175.435 177.584 0.178 0.000 1.056 43 A CA -0.483 51.678 52.037 0.208 0.000 0.700 43 A CB 3.116 22.167 19.000 0.086 0.000 1.280 43 A HN -0.056 8.389 8.150 0.492 0.000 0.398 44 S N 3.752 119.419 115.700 -0.056 0.000 2.415 44 S HA 0.526 4.965 4.470 -0.051 0.000 0.313 44 S C 1.082 175.632 174.600 -0.084 0.000 1.067 44 S CA -2.726 55.393 58.200 -0.135 0.000 1.099 44 S CB 0.405 63.374 63.200 -0.386 0.000 0.991 44 S HN 0.400 8.618 8.310 -0.152 0.000 0.491 45 W N 7.764 128.993 121.300 -0.118 0.000 2.379 45 W HA 0.012 4.674 4.660 0.005 0.000 0.307 45 W C -0.253 176.207 176.519 -0.099 0.000 1.200 45 W CA 1.796 59.070 57.345 -0.118 0.000 1.297 45 W CB -1.217 27.985 29.460 -0.431 0.000 1.140 45 W HN 0.245 8.555 8.180 0.216 0.000 0.507 46 N N -0.117 117.700 118.700 -1.472 0.000 2.144 46 N HA -0.376 3.366 4.740 -1.664 0.000 0.195 46 N C 1.160 176.381 175.510 -0.481 0.000 1.006 46 N CA 2.722 54.993 53.050 -1.299 0.000 0.880 46 N CB -0.043 37.753 38.487 -1.151 0.000 1.018 46 N HN -0.176 6.828 8.380 -2.293 0.000 0.443 47 I N -5.808 114.581 120.570 -0.301 0.000 2.810 47 I HA -0.100 4.062 4.170 -0.012 0.000 0.262 47 I C -0.101 176.021 176.117 0.009 0.000 1.131 47 I CA 0.626 61.879 61.300 -0.078 0.000 1.453 47 I CB 1.516 39.471 38.000 -0.076 0.000 1.161 47 I HN -0.261 7.709 8.210 -0.364 0.022 0.444 48 G N -0.016 108.765 108.800 -0.030 0.000 2.309 48 G HA2 -0.168 3.806 3.960 0.024 0.000 0.183 48 G HA3 -0.168 3.830 3.960 0.064 0.000 0.183 48 G C -2.013 172.863 174.900 -0.039 0.000 1.063 48 G CA 0.062 45.169 45.100 0.011 0.000 0.768 48 G HN 0.201 8.277 8.290 -0.095 0.158 0.490 49 V N -8.258 111.573 119.914 -0.138 0.000 3.087 49 V HA 0.585 4.807 4.120 -0.052 -0.133 0.306 49 V C -2.269 173.684 176.094 -0.235 0.000 1.187 49 V CA -4.069 58.163 62.300 -0.114 0.000 0.999 49 V CB 2.711 34.539 31.823 0.008 0.000 1.049 49 V HN -0.432 7.662 8.190 -0.161 0.000 0.431 50 F N 1.730 121.723 119.950 0.072 0.000 2.410 50 F HA 0.184 4.763 4.527 0.086 0.000 0.349 50 F C -0.535 175.296 175.800 0.052 0.000 1.117 50 F CA 0.079 58.121 58.000 0.070 0.000 1.104 50 F CB 0.760 39.800 39.000 0.066 0.000 1.122 50 F HN -0.620 8.081 8.300 0.310 -0.215 0.483 51 I N -5.300 115.380 120.570 0.183 0.000 2.892 51 I HA 0.573 4.824 4.170 0.135 0.000 0.306 51 I C -0.650 175.568 176.117 0.168 0.000 1.078 51 I CA -2.725 58.640 61.300 0.108 0.000 1.032 51 I CB 3.666 41.619 38.000 -0.079 0.000 1.229 51 I HN -0.470 7.852 8.210 0.187 0.000 0.435 52 C N -0.463 118.915 119.300 0.129 0.000 2.641 52 C HA 0.227 4.815 4.460 0.214 0.000 0.318 52 C C 1.212 176.252 174.990 0.083 0.000 1.490 52 C CA -1.732 57.375 59.018 0.148 0.000 2.260 52 C CB 1.699 29.500 27.740 0.102 0.000 2.103 52 C HN -0.106 8.187 8.230 0.107 0.000 0.641 53 I N 1.546 122.163 120.570 0.077 0.000 2.233 53 I HA -0.378 3.359 4.170 -0.721 0.000 0.243 53 I C 1.190 177.168 176.117 -0.231 0.000 1.093 53 I CA 3.653 64.828 61.300 -0.208 0.000 1.380 53 I CB 0.282 38.296 38.000 0.025 0.000 1.067 53 I HN 0.385 8.686 8.210 0.151 0.000 0.413 54 R N -0.533 119.916 120.500 -0.085 0.000 2.097 54 R HA -0.346 3.942 4.340 -0.087 0.000 0.236 54 R C 1.876 178.130 176.300 -0.078 0.000 1.135 54 R CA 3.079 59.137 56.100 -0.070 0.000 0.934 54 R CB -0.970 29.321 30.300 -0.015 0.000 0.846 54 R HN -0.198 8.059 8.270 -0.023 0.000 0.431 55 C N -1.764 117.515 119.300 -0.034 0.000 2.413 55 C HA -0.253 4.221 4.460 0.023 0.000 0.276 55 C C 1.894 176.868 174.990 -0.028 0.000 1.236 55 C CA 2.956 61.980 59.018 0.009 0.000 1.735 55 C CB -1.739 26.041 27.740 0.066 0.000 2.031 55 C HN -0.579 7.645 8.230 -0.010 0.000 0.474 56 A N 0.472 123.199 122.820 -0.155 0.000 1.929 56 A HA -0.465 3.695 4.320 -0.267 0.000 0.221 56 A C 1.652 179.105 177.584 -0.218 0.000 1.211 56 A CA 3.203 55.077 52.037 -0.272 0.000 0.657 56 A CB -1.146 17.514 19.000 -0.566 0.000 0.827 56 A HN -0.260 7.795 8.150 -0.158 0.000 0.462 57 G N -2.848 105.808 108.800 -0.239 0.000 2.469 57 G HA2 -0.372 3.458 3.960 -0.216 0.000 0.219 57 G HA3 -0.372 3.484 3.960 -0.173 0.000 0.219 57 G C 1.255 176.085 174.900 -0.115 0.000 1.150 57 G CA 1.854 46.843 45.100 -0.185 0.000 0.763 57 G HN -0.505 7.621 8.290 -0.265 0.005 0.561 58 I N 2.284 122.804 120.570 -0.083 0.000 2.179 58 I HA -0.634 3.470 4.170 -0.110 0.000 0.242 58 I C 1.434 177.487 176.117 -0.106 0.000 1.088 58 I CA 4.087 65.332 61.300 -0.092 0.000 1.357 58 I CB -0.334 37.616 38.000 -0.083 0.000 1.051 58 I HN -0.234 7.828 8.210 -0.073 0.103 0.409 59 H N -0.354 118.603 119.070 -0.188 0.000 2.321 59 H HA -0.441 3.972 4.556 -0.239 0.000 0.295 59 H C 2.652 177.863 175.328 -0.197 0.000 1.102 59 H CA 4.428 60.345 56.048 -0.220 0.000 1.266 59 H CB 0.066 29.682 29.762 -0.242 0.000 1.363 59 H HN -0.663 7.692 8.280 0.124 0.000 0.492 60 R N -3.930 116.543 120.500 -0.045 0.000 2.103 60 R HA -0.427 3.866 4.340 -0.078 0.000 0.242 60 R C 1.818 178.058 176.300 -0.099 0.000 1.142 60 R CA 3.245 59.297 56.100 -0.080 0.000 0.960 60 R CB -0.365 29.884 30.300 -0.084 0.000 0.858 60 R HN -0.543 7.706 8.270 -0.035 0.000 0.439 61 N N -1.582 117.057 118.700 -0.101 0.000 2.069 61 N HA -0.269 4.426 4.740 -0.075 0.000 0.191 61 N C 1.984 177.427 175.510 -0.112 0.000 1.031 61 N CA 2.143 55.136 53.050 -0.095 0.000 0.852 61 N CB -0.929 37.500 38.487 -0.097 0.000 1.018 61 N HN -0.542 7.683 8.380 -0.100 0.095 0.423 62 L N -3.227 117.902 121.223 -0.157 0.000 2.010 62 L HA -0.296 3.962 4.340 -0.138 0.000 0.219 62 L C 1.206 177.909 176.870 -0.279 0.000 1.077 62 L CA 2.043 56.766 54.840 -0.194 0.000 0.773 62 L CB 0.246 42.151 42.059 -0.256 0.000 0.892 62 L HN -0.823 7.227 8.230 -0.168 0.079 0.436 63 G N -6.316 102.283 108.800 -0.336 0.000 2.379 63 G HA2 -0.022 3.803 3.960 -0.225 0.000 0.609 63 G HA3 -0.022 3.377 3.960 -0.934 0.000 0.609 63 G C -0.175 174.431 174.900 -0.490 0.000 1.484 63 G CA -0.864 43.940 45.100 -0.494 0.000 0.921 63 G HN -0.602 7.535 8.290 -0.255 0.000 0.658 64 V N -1.535 118.241 119.914 -0.229 0.000 3.186 64 V HA -0.318 3.725 4.120 -0.128 0.000 0.270 64 V C 0.208 176.239 176.094 -0.105 0.000 1.149 64 V CA 1.950 64.182 62.300 -0.112 0.000 1.160 64 V CB -0.456 31.373 31.823 0.010 0.000 0.758 64 V HN 0.363 8.492 8.190 -0.102 0.000 0.516 65 H N -5.312 113.721 119.070 -0.062 0.000 2.520 65 H HA 0.014 4.532 4.556 -0.063 0.000 0.279 65 H C 0.036 175.310 175.328 -0.090 0.000 0.990 65 H CA 1.174 57.183 56.048 -0.066 0.000 1.288 65 H CB -0.560 29.174 29.762 -0.046 0.000 1.446 65 H HN -0.230 7.537 8.280 -0.711 0.086 0.538 66 I N -0.786 119.538 120.570 -0.411 0.000 2.556 66 I HA -0.132 3.962 4.170 -0.128 0.000 0.251 66 I C -0.873 175.100 176.117 -0.240 0.000 1.105 66 I CA 1.870 63.018 61.300 -0.253 0.000 1.436 66 I CB 1.190 39.022 38.000 -0.280 0.000 1.139 66 I HN -0.639 6.968 8.210 -0.805 0.119 0.438 67 S N -2.267 113.264 115.700 -0.281 0.000 2.592 67 S HA 0.092 4.375 4.470 -0.312 0.000 0.275 67 S C -1.423 173.035 174.600 -0.237 0.000 1.169 67 S CA -0.677 57.372 58.200 -0.251 0.000 0.958 67 S CB 2.335 65.454 63.200 -0.135 0.000 1.095 67 S HN -0.198 7.914 8.310 -0.329 0.000 0.471 68 R N 4.449 124.747 120.500 -0.337 0.000 2.255 68 R HA 0.245 4.518 4.340 -0.113 0.000 0.326 68 R C -1.275 174.956 176.300 -0.114 0.000 0.986 68 R CA -0.822 55.159 56.100 -0.199 0.000 0.847 68 R CB 1.747 31.966 30.300 -0.135 0.000 1.111 68 R HN 0.274 8.226 8.270 -0.530 0.000 0.452 69 V N 4.675 124.579 119.914 -0.017 0.000 2.439 69 V HA 0.050 4.182 4.120 0.019 0.000 0.282 69 V C -0.938 175.265 176.094 0.181 0.000 1.039 69 V CA 0.173 62.498 62.300 0.041 0.000 0.913 69 V CB 0.724 32.525 31.823 -0.037 0.000 0.983 69 V HN 0.456 8.633 8.190 -0.021 0.000 0.460 70 K N 5.999 126.590 120.400 0.319 0.000 2.568 70 K HA 0.271 4.826 4.320 0.390 0.000 0.273 70 K C -1.712 175.182 176.600 0.489 0.000 0.951 70 K CA -1.139 55.366 56.287 0.363 0.000 0.854 70 K CB 2.292 34.874 32.500 0.136 0.000 1.424 70 K HN -0.094 8.359 8.250 0.337 0.000 0.427 71 S N 0.518 116.399 115.700 0.301 0.000 2.572 71 S HA -0.090 4.133 4.470 -0.410 0.000 0.279 71 S C 1.135 175.882 174.600 0.245 0.000 1.341 71 S CA -0.381 57.772 58.200 -0.077 0.000 1.043 71 S CB 0.882 63.892 63.200 -0.317 0.000 0.887 71 S HN 0.277 8.756 8.310 0.282 0.000 0.516 72 V N 3.716 123.658 119.914 0.047 0.000 2.358 72 V HA -0.308 3.823 4.120 0.019 0.000 0.246 72 V C 0.630 176.611 176.094 -0.190 0.000 1.047 72 V CA 3.927 66.201 62.300 -0.044 0.000 1.035 72 V CB 0.048 31.811 31.823 -0.100 0.000 0.658 72 V HN 0.469 8.556 8.190 -0.173 0.000 0.452 73 N N -2.447 116.174 118.700 -0.132 0.000 2.742 73 N HA 0.026 4.878 4.740 -0.123 -0.186 0.233 73 N C 0.958 176.440 175.510 -0.047 0.000 1.033 73 N CA 1.016 54.000 53.050 -0.109 0.000 0.993 73 N CB 0.348 38.759 38.487 -0.127 0.000 1.544 73 N HN -0.398 7.883 8.380 -0.165 0.000 0.459 74 L N -1.433 119.734 121.223 -0.093 0.000 2.283 74 L HA -0.273 4.036 4.340 -0.053 0.000 0.217 74 L C 0.086 176.958 176.870 0.003 0.000 1.104 74 L CA 2.074 56.874 54.840 -0.067 0.000 0.772 74 L CB -0.690 41.289 42.059 -0.134 0.000 0.899 74 L HN -0.105 8.030 8.230 -0.159 0.000 0.439 75 D N -4.949 115.492 120.400 0.068 0.000 2.392 75 D HA 0.157 4.845 4.640 0.079 0.000 0.246 75 D C -1.509 174.929 176.300 0.229 0.000 1.013 75 D CA -1.603 52.477 54.000 0.133 0.000 0.993 75 D CB 2.687 43.583 40.800 0.160 0.000 1.219 75 D HN -0.824 7.523 8.370 0.070 0.065 0.538 76 Q N -0.827 119.069 119.800 0.160 0.000 2.227 76 Q HA 0.098 4.573 4.340 0.225 0.000 0.245 76 Q C -0.352 175.777 176.000 0.215 0.000 0.926 76 Q CA 0.079 55.992 55.803 0.183 0.000 0.895 76 Q CB 1.108 29.880 28.738 0.057 0.000 1.230 76 Q HN 0.182 8.495 8.270 0.072 0.000 0.450 77 W N -1.991 119.254 121.300 -0.091 0.000 3.017 77 W HA 0.575 5.210 4.660 -0.259 -0.130 0.341 77 W C 0.107 176.552 176.519 -0.124 0.000 1.180 77 W CA -1.341 55.910 57.345 -0.157 0.000 1.097 77 W CB 3.743 33.128 29.460 -0.125 0.000 1.468 77 W HN -0.014 8.363 8.180 0.328 0.000 0.584 78 T N -4.513 110.055 114.554 0.023 0.000 2.909 78 T HA 0.420 4.816 4.350 0.078 0.000 0.299 78 T C 0.253 174.891 174.700 -0.104 0.000 1.073 78 T CA -1.915 60.169 62.100 -0.025 0.000 0.999 78 T CB 3.651 72.450 68.868 -0.114 0.000 1.098 78 T HN 0.227 8.642 8.240 -0.042 -0.200 0.477 79 A N 4.719 127.481 122.820 -0.097 0.000 1.915 79 A HA -0.467 3.525 4.320 -0.547 0.000 0.220 79 A C 1.879 179.403 177.584 -0.101 0.000 1.198 79 A CA 3.356 55.279 52.037 -0.191 0.000 0.647 79 A CB -1.108 17.901 19.000 0.015 0.000 0.825 79 A HN 0.751 8.935 8.150 0.057 0.000 0.456 80 E N -2.351 117.817 120.200 -0.052 0.000 2.086 80 E HA -0.335 4.021 4.350 0.009 0.000 0.200 80 E C 2.660 179.264 176.600 0.008 0.000 1.012 80 E CA 3.087 59.477 56.400 -0.017 0.000 0.812 80 E CB -0.486 29.199 29.700 -0.024 0.000 0.743 80 E HN 0.518 8.849 8.360 -0.047 0.001 0.453 81 Q N -1.644 118.118 119.800 -0.063 0.000 2.123 81 Q HA -0.253 4.197 4.340 0.183 0.000 0.199 81 Q C 2.492 178.600 176.000 0.180 0.000 0.966 81 Q CA 2.625 58.437 55.803 0.016 0.000 0.845 81 Q CB 0.181 28.663 28.738 -0.427 0.000 0.907 81 Q HN -0.512 7.584 8.270 -0.144 0.087 0.439 82 I N 0.657 121.279 120.570 0.086 0.000 2.076 82 I HA -0.503 3.763 4.170 0.161 0.000 0.237 82 I C 2.131 178.281 176.117 0.054 0.000 1.059 82 I CA 2.642 63.965 61.300 0.037 0.000 1.317 82 I CB -1.078 36.744 38.000 -0.298 0.000 1.037 82 I HN 0.382 8.391 8.210 -0.024 0.187 0.398 83 Q N -0.323 119.488 119.800 0.018 0.000 2.173 83 Q HA -0.279 4.211 4.340 0.043 -0.124 0.208 83 Q C 2.706 178.758 176.000 0.086 0.000 0.989 83 Q CA 3.022 58.854 55.803 0.048 0.000 0.872 83 Q CB -0.847 27.916 28.738 0.041 0.000 0.909 83 Q HN 0.104 8.356 8.270 -0.029 0.000 0.420 84 C N -1.398 117.974 119.300 0.120 0.000 2.436 84 C HA -0.461 4.070 4.460 0.119 0.000 0.277 84 C C 2.143 177.217 174.990 0.139 0.000 1.241 84 C CA 4.358 63.462 59.018 0.143 0.000 1.721 84 C CB -0.442 27.420 27.740 0.205 0.000 2.043 84 C HN -0.636 7.565 8.230 0.123 0.102 0.472 85 M N -1.415 118.284 119.600 0.165 0.000 2.103 85 M HA -0.502 4.026 4.480 0.080 0.000 0.255 85 M C 2.376 178.745 176.300 0.116 0.000 1.074 85 M CA 2.669 58.041 55.300 0.120 0.000 1.090 85 M CB -1.178 31.493 32.600 0.119 0.000 1.325 85 M HN -0.432 7.912 8.290 0.209 0.072 0.403 86 Q N -2.433 117.435 119.800 0.115 0.000 2.033 86 Q HA -0.281 4.136 4.340 0.128 0.000 0.196 86 Q C 2.394 178.452 176.000 0.098 0.000 0.970 86 Q CA 2.820 58.689 55.803 0.109 0.000 0.828 86 Q CB -0.378 28.414 28.738 0.089 0.000 0.895 86 Q HN -0.617 7.713 8.270 0.108 0.005 0.440 87 D N -0.425 120.029 120.400 0.089 0.000 2.157 87 D HA -0.329 4.354 4.640 0.071 0.000 0.191 87 D C 1.822 178.175 176.300 0.088 0.000 1.004 87 D CA 2.846 56.895 54.000 0.081 0.000 0.854 87 D CB 0.038 40.886 40.800 0.079 0.000 0.936 87 D HN -0.065 8.358 8.370 0.089 0.000 0.446 88 M N -3.195 116.466 119.600 0.102 0.000 2.508 88 M HA 0.017 4.562 4.480 0.109 0.000 0.238 88 M C -0.457 175.918 176.300 0.124 0.000 1.210 88 M CA 0.817 56.186 55.300 0.114 0.000 1.231 88 M CB 1.530 34.206 32.600 0.127 0.000 1.201 88 M HN 0.257 8.606 8.290 0.104 0.004 0.491 89 G N -3.661 105.212 108.800 0.122 0.000 2.907 89 G HA2 -0.506 3.594 3.960 0.137 0.000 0.242 89 G HA3 -0.506 3.525 3.960 0.171 0.031 0.242 89 G C -0.737 174.264 174.900 0.168 0.000 1.448 89 G CA 0.389 45.580 45.100 0.151 0.000 0.911 89 G HN -0.817 7.535 8.290 0.103 0.000 0.553 90 N N -0.248 118.580 118.700 0.212 0.000 2.188 90 N HA -0.298 4.558 4.740 0.194 0.000 0.184 90 N C 2.003 177.612 175.510 0.166 0.000 1.018 90 N CA 3.631 56.802 53.050 0.202 0.000 0.858 90 N CB -0.003 38.625 38.487 0.236 0.000 0.989 90 N HN 0.349 8.891 8.380 0.270 0.000 0.426 91 T N 3.913 118.555 114.554 0.146 0.000 2.505 91 T HA -0.534 3.878 4.350 0.104 0.000 0.259 91 T C 1.727 176.490 174.700 0.106 0.000 1.158 91 T CA 4.772 66.940 62.100 0.113 0.000 1.190 91 T CB -0.175 68.751 68.868 0.096 0.000 0.864 91 T HN -0.106 8.229 8.240 0.157 0.000 0.413 92 K N 0.299 120.762 120.400 0.106 0.000 2.032 92 K HA -0.319 4.041 4.320 0.066 0.000 0.209 92 K C 2.145 178.823 176.600 0.130 0.000 1.048 92 K CA 2.678 59.021 56.287 0.094 0.000 0.927 92 K CB -0.664 31.889 32.500 0.088 0.000 0.712 92 K HN -0.634 7.681 8.250 0.109 0.000 0.441 93 A N -0.796 122.142 122.820 0.196 0.000 1.940 93 A HA -0.411 4.190 4.320 0.467 0.000 0.221 93 A C 1.710 179.460 177.584 0.276 0.000 1.190 93 A CA 3.152 55.379 52.037 0.318 0.000 0.647 93 A CB -0.758 18.404 19.000 0.270 0.000 0.821 93 A HN -0.502 7.756 8.150 0.181 0.000 0.457 94 R N -2.406 118.196 120.500 0.170 0.000 2.062 94 R HA -0.244 4.171 4.340 0.125 0.000 0.229 94 R C 1.483 177.821 176.300 0.063 0.000 1.128 94 R CA 2.868 59.037 56.100 0.116 0.000 0.960 94 R CB 0.119 30.478 30.300 0.099 0.000 0.855 94 R HN -0.343 8.009 8.270 0.156 0.012 0.432 95 L N -3.559 117.693 121.223 0.048 0.000 2.551 95 L HA -0.136 4.202 4.340 -0.003 0.000 0.228 95 L C 1.066 177.908 176.870 -0.046 0.000 1.153 95 L CA 1.895 56.737 54.840 0.003 0.000 0.851 95 L CB -0.145 41.919 42.059 0.007 0.000 0.959 95 L HN -0.633 7.563 8.230 0.069 0.075 0.451 96 L N -0.726 120.471 121.223 -0.044 0.000 2.670 96 L HA 0.057 4.247 4.340 -0.251 0.000 0.177 96 L C 1.829 178.544 176.870 -0.258 0.000 1.181 96 L CA 1.637 56.354 54.840 -0.204 0.000 0.856 96 L CB 0.379 42.297 42.059 -0.234 0.000 1.205 96 L HN -0.183 7.864 8.230 0.039 0.207 0.506 97 Y N -1.530 118.706 120.300 -0.106 0.000 2.163 97 Y HA -0.268 4.331 4.550 -0.115 -0.118 0.288 97 Y C 2.873 178.686 175.900 -0.145 0.000 1.136 97 Y CA 2.957 60.972 58.100 -0.140 0.000 1.147 97 Y CB 0.517 38.833 38.460 -0.240 0.000 0.987 97 Y HN 0.113 8.417 8.280 0.200 0.096 0.509 98 E N -2.527 117.692 120.200 0.031 0.000 2.301 98 E HA -0.090 4.123 4.350 -0.229 0.000 0.195 98 E C -0.722 175.825 176.600 -0.088 0.000 1.171 98 E CA -0.131 56.205 56.400 -0.106 0.000 1.142 98 E CB -1.300 28.352 29.700 -0.080 0.000 1.218 98 E HN -0.642 7.783 8.360 0.108 0.000 0.448 99 A N -1.784 120.996 122.820 -0.066 0.000 1.993 99 A HA 0.109 4.401 4.320 -0.047 0.000 0.207 99 A C 0.669 178.232 177.584 -0.035 0.000 1.224 99 A CA 1.588 53.589 52.037 -0.059 0.000 0.749 99 A CB 0.680 19.625 19.000 -0.091 0.000 0.884 99 A HN -0.548 7.435 8.150 -0.063 0.129 0.467 100 N N -1.972 116.727 118.700 -0.001 0.000 2.295 100 N HA -0.010 4.747 4.740 0.027 0.000 0.221 100 N C -1.258 174.360 175.510 0.181 0.000 1.129 100 N CA -0.175 52.914 53.050 0.064 0.000 0.836 100 N CB 0.271 38.789 38.487 0.053 0.000 1.040 100 N HN -0.366 8.012 8.380 -0.004 0.000 0.494 101 L N 0.699 121.950 121.223 0.047 0.000 2.453 101 L HA 0.197 4.585 4.340 0.080 0.000 0.261 101 L C -1.632 175.280 176.870 0.070 0.000 1.179 101 L CA -2.239 52.577 54.840 -0.041 0.000 0.813 101 L CB 0.223 42.003 42.059 -0.465 0.000 1.110 101 L HN -0.575 7.533 8.230 -0.032 0.102 0.466 102 P HA 0.163 4.661 4.420 0.129 0.000 0.272 102 P C -0.167 177.220 177.300 0.144 0.000 1.223 102 P CA -0.970 62.225 63.100 0.157 0.000 0.784 102 P CB 0.948 32.764 31.700 0.193 0.000 0.923 103 E N 2.380 122.640 120.200 0.101 0.000 2.130 103 E HA -0.315 4.083 4.350 0.079 0.000 0.196 103 E C -0.030 176.626 176.600 0.094 0.000 0.998 103 E CA 2.597 59.046 56.400 0.083 0.000 0.806 103 E CB -0.193 29.540 29.700 0.055 0.000 0.738 103 E HN 0.368 8.780 8.360 0.088 0.000 0.459 104 N N -2.586 116.169 118.700 0.092 0.000 2.451 104 N HA -0.052 4.715 4.740 0.046 0.000 0.264 104 N C -1.053 174.499 175.510 0.070 0.000 1.167 104 N CA -0.934 52.152 53.050 0.061 0.000 0.898 104 N CB -0.596 37.909 38.487 0.030 0.000 1.176 104 N HN -0.359 8.064 8.380 0.093 0.012 0.507 105 F N 2.675 122.613 119.950 -0.020 0.000 2.553 105 F HA -0.202 4.290 4.527 -0.059 0.000 0.356 105 F C -0.443 175.311 175.800 -0.077 0.000 1.142 105 F CA 0.983 58.952 58.000 -0.052 0.000 1.322 105 F CB 0.842 39.813 39.000 -0.048 0.000 1.126 105 F HN -0.539 7.828 8.300 0.261 0.089 0.599 106 R N 6.586 126.332 120.500 -1.257 0.000 2.518 106 R HA 0.227 3.981 4.340 -0.975 0.000 0.287 106 R C -1.528 174.051 176.300 -1.202 0.000 1.135 106 R CA -1.073 54.392 56.100 -1.058 0.000 0.967 106 R CB 1.972 31.990 30.300 -0.471 0.000 1.212 106 R HN 0.289 7.894 8.270 -1.108 0.000 0.422 107 R N 5.625 125.506 120.500 -1.032 0.000 2.585 107 R HA 0.003 3.931 4.340 -0.686 0.000 0.275 107 R C -1.151 174.914 176.300 -0.392 0.000 1.018 107 R CA -0.599 55.153 56.100 -0.579 0.000 1.072 107 R CB -0.417 29.770 30.300 -0.189 0.000 0.953 107 R HN 0.153 7.881 8.270 -0.903 0.000 0.419 108 P HA 0.084 4.389 4.420 -0.192 0.000 0.271 108 P C -0.885 176.369 177.300 -0.078 0.000 1.216 108 P CA -0.412 62.575 63.100 -0.189 0.000 0.776 108 P CB 0.951 32.572 31.700 -0.132 0.000 0.881 109 Q N 0.587 120.352 119.800 -0.057 0.000 2.324 109 Q HA -0.032 4.300 4.340 -0.013 0.000 0.207 109 Q C 0.505 176.504 176.000 -0.002 0.000 0.928 109 Q CA 1.436 57.225 55.803 -0.024 0.000 0.890 109 Q CB 0.151 28.871 28.738 -0.030 0.000 1.001 109 Q HN 0.395 8.623 8.270 -0.069 0.000 0.517 110 T N -1.583 112.971 114.554 -0.000 0.000 2.869 110 T HA 0.104 4.460 4.350 0.009 0.000 0.295 110 T C 0.567 175.281 174.700 0.024 0.000 0.987 110 T CA -0.778 61.329 62.100 0.012 0.000 1.109 110 T CB 1.627 70.504 68.868 0.015 0.000 0.932 110 T HN -0.404 7.830 8.240 -0.011 0.000 0.518 111 D N 5.700 126.110 120.400 0.016 0.000 2.092 111 D HA -0.511 4.140 4.640 0.018 0.000 0.193 111 D C 1.643 177.945 176.300 0.004 0.000 0.994 111 D CA 3.564 57.568 54.000 0.007 0.000 0.828 111 D CB -0.812 39.979 40.800 -0.014 0.000 0.963 111 D HN 0.613 8.989 8.370 0.010 0.000 0.450 112 Q N -1.266 118.540 119.800 0.010 0.000 2.250 112 Q HA -0.357 3.967 4.340 -0.028 0.000 0.215 112 Q C 1.504 177.570 176.000 0.109 0.000 1.002 112 Q CA 2.443 58.264 55.803 0.031 0.000 0.910 112 Q CB -0.825 27.953 28.738 0.067 0.000 0.939 112 Q HN 0.434 8.710 8.270 0.010 0.000 0.416 113 A N -1.644 121.252 122.820 0.128 0.000 1.887 113 A HA -0.027 4.501 4.320 0.347 0.000 0.210 113 A C 1.801 179.523 177.584 0.230 0.000 1.221 113 A CA 1.931 54.096 52.037 0.213 0.000 0.635 113 A CB 0.122 19.198 19.000 0.127 0.000 0.881 113 A HN -0.611 7.452 8.150 0.083 0.137 0.456 114 V N -0.020 119.988 119.914 0.157 0.000 2.236 114 V HA -0.680 3.637 4.120 0.327 0.000 0.255 114 V C 1.981 178.182 176.094 0.178 0.000 1.068 114 V CA 3.692 66.117 62.300 0.208 0.000 1.044 114 V CB -1.137 30.762 31.823 0.127 0.000 0.653 114 V HN -0.017 8.235 8.190 0.103 0.000 0.448 115 E N -1.132 119.082 120.200 0.022 0.000 2.086 115 E HA -0.493 3.810 4.350 -0.079 0.000 0.205 115 E C 2.539 179.104 176.600 -0.058 0.000 1.027 115 E CA 3.439 59.774 56.400 -0.108 0.000 0.830 115 E CB -0.245 29.274 29.700 -0.303 0.000 0.751 115 E HN -0.272 8.086 8.360 -0.004 0.000 0.456 116 F N -1.300 118.712 119.950 0.104 0.000 2.060 116 F HA -0.335 4.235 4.527 0.072 0.000 0.295 116 F C 1.865 177.770 175.800 0.175 0.000 1.120 116 F CA 2.682 60.751 58.000 0.116 0.000 1.205 116 F CB -0.520 38.553 39.000 0.122 0.000 0.986 116 F HN -0.697 7.596 8.300 -0.011 0.000 0.470 117 F N 1.112 121.241 119.950 0.299 0.000 2.048 117 F HA -0.565 4.123 4.527 0.267 0.000 0.296 117 F C 1.663 177.596 175.800 0.223 0.000 1.109 117 F CA 3.727 61.871 58.000 0.239 0.000 1.214 117 F CB -0.407 38.707 39.000 0.190 0.000 0.963 117 F HN 0.224 8.870 8.300 0.577 0.000 0.491 118 I N -1.823 118.737 120.570 -0.016 0.000 2.208 118 I HA -0.645 3.379 4.170 -0.244 0.000 0.245 118 I C 2.204 178.304 176.117 -0.028 0.000 1.097 118 I CA 4.325 65.555 61.300 -0.116 0.000 1.363 118 I CB -0.424 37.524 38.000 -0.088 0.000 1.051 118 I HN 0.222 8.566 8.210 0.223 0.000 0.413 119 R N -0.428 120.079 120.500 0.012 0.000 2.088 119 R HA -0.412 3.906 4.340 -0.037 0.000 0.232 119 R C 2.545 178.889 176.300 0.074 0.000 1.136 119 R CA 4.191 60.310 56.100 0.032 0.000 0.926 119 R CB -0.314 30.040 30.300 0.091 0.000 0.837 119 R HN -0.416 7.809 8.270 0.049 0.074 0.429 120 D N -1.667 118.811 120.400 0.130 0.000 2.263 120 D HA -0.241 4.444 4.640 0.075 0.000 0.208 120 D C 1.544 177.900 176.300 0.094 0.000 0.971 120 D CA 3.379 57.446 54.000 0.112 0.000 0.867 120 D CB -0.589 40.306 40.800 0.159 0.000 0.929 120 D HN 0.223 8.607 8.370 0.196 0.103 0.492 121 K N -0.301 120.131 120.400 0.053 0.000 2.076 121 K HA -0.262 4.200 4.320 0.235 0.000 0.204 121 K C 1.900 178.449 176.600 -0.085 0.000 1.051 121 K CA 3.151 59.428 56.287 -0.016 0.000 0.949 121 K CB 0.238 32.477 32.500 -0.434 0.000 0.726 121 K HN 0.030 8.134 8.250 0.016 0.155 0.443 122 Y N -2.975 117.293 120.300 -0.054 0.000 2.351 122 Y HA -0.112 4.528 4.550 0.150 0.000 0.291 122 Y C 2.302 178.148 175.900 -0.089 0.000 1.153 122 Y CA 2.924 61.003 58.100 -0.035 0.000 1.193 122 Y CB 0.788 39.130 38.460 -0.196 0.000 1.187 122 Y HN 0.292 8.566 8.280 0.167 0.106 0.524 123 E N -0.090 120.149 120.200 0.065 0.000 2.033 123 E HA -0.350 3.989 4.350 -0.018 0.000 0.199 123 E C 2.177 178.772 176.600 -0.009 0.000 1.011 123 E CA 3.015 59.416 56.400 0.002 0.000 0.815 123 E CB -0.218 29.480 29.700 -0.002 0.000 0.755 123 E HN -0.016 8.325 8.360 0.075 0.064 0.451 124 K N -4.024 116.377 120.400 0.002 0.000 2.365 124 K HA -0.025 4.283 4.320 -0.020 0.000 0.197 124 K C 0.131 176.704 176.600 -0.044 0.000 1.042 124 K CA -0.314 55.962 56.287 -0.017 0.000 0.987 124 K CB 0.510 33.006 32.500 -0.007 0.000 0.779 124 K HN -0.365 7.899 8.250 0.024 0.000 0.484 125 K N -5.342 115.030 120.400 -0.047 0.000 3.088 125 K HA -0.384 4.075 4.320 -0.055 -0.172 0.273 125 K C 1.160 177.753 176.600 -0.011 0.000 1.111 125 K CA 0.885 57.135 56.287 -0.061 0.000 0.803 125 K CB -3.054 29.339 32.500 -0.179 0.000 1.226 125 K HN -0.096 7.981 8.250 -0.021 0.161 0.485 126 K N -0.624 119.733 120.400 -0.070 0.000 1.988 126 K HA -0.327 3.871 4.320 -0.204 0.000 0.221 126 K C 1.992 178.426 176.600 -0.278 0.000 1.053 126 K CA 3.542 59.679 56.287 -0.248 0.000 0.959 126 K CB 0.057 32.278 32.500 -0.465 0.000 0.728 126 K HN -0.140 8.057 8.250 -0.042 0.028 0.447 127 Y N -5.682 114.609 120.300 -0.016 0.000 2.706 127 Y HA -0.005 4.521 4.550 -0.039 0.000 0.362 127 Y C -1.586 174.278 175.900 -0.060 0.000 1.107 127 Y CA -1.713 56.362 58.100 -0.042 0.000 1.477 127 Y CB -2.316 36.108 38.460 -0.060 0.000 1.326 127 Y HN -0.054 8.263 8.280 0.061 0.000 0.499 128 Y N 0.894 121.126 120.300 -0.113 0.000 2.341 128 Y HA 0.018 4.347 4.550 -0.368 0.000 0.340 128 Y C -1.435 174.345 175.900 -0.200 0.000 0.997 128 Y CA -0.834 57.119 58.100 -0.245 0.000 1.149 128 Y CB 1.414 39.720 38.460 -0.257 0.000 1.171 128 Y HN -0.731 7.405 8.280 0.083 0.194 0.494 129 D N 8.267 128.260 120.400 -0.677 0.000 2.411 129 D HA 0.168 4.626 4.640 -0.302 0.000 0.225 129 D C -0.144 175.767 176.300 -0.649 0.000 1.156 129 D CA -0.742 52.961 54.000 -0.495 0.000 0.874 129 D CB 1.027 41.622 40.800 -0.342 0.000 1.034 129 D HN -0.273 7.615 8.370 -0.803 0.000 0.502 130 K N 5.034 125.199 120.400 -0.391 0.000 2.116 130 K HA -0.202 3.914 4.320 -0.339 0.000 0.203 130 K C 1.220 177.715 176.600 -0.174 0.000 1.052 130 K CA 2.078 58.217 56.287 -0.246 0.000 0.952 130 K CB -0.255 32.215 32.500 -0.051 0.000 0.729 130 K HN -0.081 8.019 8.250 -0.250 0.000 0.446 131 N N 0.296 118.910 118.700 -0.144 0.000 2.111 131 N HA -0.428 4.268 4.740 -0.074 0.000 0.197 131 N C 1.843 177.291 175.510 -0.104 0.000 1.011 131 N CA 2.845 55.834 53.050 -0.102 0.000 0.880 131 N CB -0.884 37.548 38.487 -0.091 0.000 1.031 131 N HN -0.328 7.963 8.380 -0.147 0.000 0.444 132 A N 0.060 122.792 122.820 -0.147 0.000 1.869 132 A HA -0.245 4.019 4.320 -0.094 0.000 0.218 132 A C 1.905 179.436 177.584 -0.089 0.000 1.203 132 A CA 2.497 54.459 52.037 -0.125 0.000 0.638 132 A CB -0.153 18.742 19.000 -0.174 0.000 0.831 132 A HN -0.436 7.816 8.150 -0.196 -0.219 0.450 133 I N -1.505 119.006 120.570 -0.097 0.000 2.293 133 I HA -0.081 4.070 4.170 -0.033 0.000 0.280 133 I C -1.155 174.944 176.117 -0.031 0.000 1.075 133 I CA -0.813 60.459 61.300 -0.046 0.000 1.702 133 I CB -1.775 36.212 38.000 -0.021 0.000 1.477 133 I HN -0.489 7.632 8.210 -0.149 0.000 0.733 134 A N 2.493 125.294 122.820 -0.033 0.000 2.462 134 A HA 0.065 4.373 4.320 -0.020 0.000 0.261 134 A C 0.103 177.679 177.584 -0.013 0.000 1.323 134 A CA 1.397 53.420 52.037 -0.023 0.000 0.913 134 A CB 0.041 19.024 19.000 -0.029 0.000 1.028 134 A HN -0.436 7.622 8.150 -0.038 0.069 0.511 135 I N -6.597 113.968 120.570 -0.008 0.000 3.805 135 I HA 0.157 4.325 4.170 -0.003 0.000 0.337 135 I C -0.446 175.673 176.117 0.003 0.000 1.539 135 I CA -2.181 59.118 61.300 -0.002 0.000 1.176 135 I CB -1.229 36.771 38.000 0.000 0.000 1.248 135 I HN -0.696 7.408 8.210 -0.009 0.100 0.437 136 S N 1.767 117.469 115.700 0.004 0.000 2.455 136 S HA -0.024 4.453 4.470 0.011 0.000 0.278 136 S C 0.231 174.835 174.600 0.006 0.000 1.216 136 S CA 0.146 58.351 58.200 0.008 0.000 1.055 136 S CB 0.052 63.258 63.200 0.009 0.000 0.939 136 S HN -0.219 8.007 8.310 0.001 0.085 0.494 137 G N 5.571 114.375 108.800 0.008 0.000 2.460 137 G HA2 0.153 4.116 3.960 0.006 0.000 0.299 137 G HA3 0.153 4.116 3.960 0.006 0.000 0.299 137 G C -2.902 172.003 174.900 0.008 0.000 1.592 137 G CA -0.179 44.925 45.100 0.007 0.000 1.008 137 G HN 0.045 8.341 8.290 0.010 0.000 0.513 138 P HA 0.246 4.672 4.420 0.011 0.000 0.269 138 P C -0.974 176.331 177.300 0.008 0.000 1.252 138 P CA -0.187 62.919 63.100 0.009 0.000 0.780 138 P CB 0.390 32.095 31.700 0.009 0.000 0.829 139 S N 3.343 119.048 115.700 0.009 0.000 2.677 139 S HA 0.263 4.737 4.470 0.007 0.000 0.304 139 S C -1.054 173.551 174.600 0.008 0.000 1.108 139 S CA -0.840 57.364 58.200 0.008 0.000 0.944 139 S CB 2.098 65.302 63.200 0.007 0.000 1.127 139 S HN -0.021 8.295 8.310 0.010 0.000 0.511 140 S N 0.879 116.583 115.700 0.007 0.000 2.573 140 S HA -0.044 4.430 4.470 0.007 0.000 0.297 140 S C 0.032 174.637 174.600 0.009 0.000 1.280 140 S CA 0.193 58.398 58.200 0.007 0.000 1.061 140 S CB 0.582 63.786 63.200 0.006 0.000 0.812 140 S HN -0.249 8.065 8.310 0.006 0.000 0.500 141 G N 0.000 108.806 108.800 0.009 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 141 G CA 0.000 45.106 45.100 0.011 0.000 0.502 141 G HN 0.000 8.295 8.290 0.009 0.000 0.925