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 1bw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQANDVRATY HYYRPAQNNW DLGAPAVSAY cATWDASKPL SWRSKYGWTA DATA SEQUENCE FcGPAGPRGQ AAcGKcLRVT NPATGAQITA RIVDQcANGG LDLDWDTVFT DATA SEQUENCE KIDTNGIGYQ QGHLNVNYQF VDcRD 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 E HA 0.000 4.484 4.350 0.224 0.000 0.291 1 E C 0.000 176.781 176.600 0.301 0.000 1.382 1 E CA 0.000 56.520 56.400 0.200 0.000 0.976 1 E CB 0.000 29.768 29.700 0.113 0.000 0.812 2 Q N -0.123 119.762 119.800 0.142 0.000 2.365 2 Q HA 0.520 5.010 4.340 0.039 -0.127 0.269 2 Q C -1.576 174.368 176.000 -0.094 0.000 1.061 2 Q CA -1.429 54.392 55.803 0.029 0.000 0.816 2 Q CB 2.562 31.305 28.738 0.008 0.000 1.325 2 Q HN -0.494 7.834 8.270 0.097 0.000 0.446 3 A N 6.419 129.023 122.820 -0.360 0.000 2.398 3 A HA 0.490 4.672 4.320 -0.229 0.000 0.301 3 A C -2.448 174.817 177.584 -0.532 0.000 1.041 3 A CA -0.760 50.995 52.037 -0.471 0.000 0.711 3 A CB 2.883 21.508 19.000 -0.625 0.000 1.240 3 A HN 0.893 8.746 8.150 -0.495 0.000 0.420 4 N N 1.843 120.383 118.700 -0.267 0.000 2.619 4 N HA 0.022 4.743 4.740 -0.198 -0.100 0.294 4 N C -0.967 174.484 175.510 -0.098 0.000 1.279 4 N CA -1.299 51.648 53.050 -0.171 0.000 0.867 4 N CB 2.628 41.054 38.487 -0.101 0.000 1.329 4 N HN 0.101 8.370 8.380 -0.185 0.000 0.557 5 D N -3.902 116.466 120.400 -0.054 0.000 2.720 5 D HA -0.470 4.388 4.640 -0.016 -0.227 0.229 5 D C -1.116 175.183 176.300 -0.001 0.000 1.198 5 D CA 2.090 56.077 54.000 -0.022 0.000 0.639 5 D CB -1.538 39.249 40.800 -0.021 0.000 1.003 5 D HN 0.149 8.824 8.370 -0.054 -0.337 0.411 6 V N -0.668 119.263 119.914 0.028 0.000 2.483 6 V HA 0.146 4.300 4.120 0.056 0.000 0.295 6 V C -0.729 175.407 176.094 0.070 0.000 1.035 6 V CA -1.090 61.256 62.300 0.077 0.000 0.896 6 V CB 2.024 33.963 31.823 0.193 0.000 0.986 6 V HN -0.314 7.893 8.190 0.028 0.000 0.447 7 R N 6.990 127.516 120.500 0.044 0.000 2.248 7 R HA 0.484 5.019 4.340 -0.011 -0.202 0.337 7 R C -1.064 175.275 176.300 0.065 0.000 1.085 7 R CA -0.907 55.204 56.100 0.018 0.000 0.934 7 R CB -0.823 29.469 30.300 -0.014 0.000 1.034 7 R HN 0.282 8.577 8.270 0.042 0.000 0.465 8 A N 6.123 129.006 122.820 0.106 0.000 2.282 8 A HA 0.420 4.787 4.320 0.078 0.000 0.319 8 A C -1.181 176.476 177.584 0.122 0.000 1.121 8 A CA -1.286 50.826 52.037 0.125 0.000 0.836 8 A CB 2.759 21.877 19.000 0.196 0.000 1.146 8 A HN 0.882 9.098 8.150 0.111 0.000 0.494 9 T N -2.607 111.948 114.554 0.002 0.000 2.754 9 T HA 0.539 4.885 4.350 -0.201 -0.116 0.296 9 T C -1.358 173.157 174.700 -0.308 0.000 1.205 9 T CA -1.480 60.501 62.100 -0.199 0.000 1.009 9 T CB 3.014 71.761 68.868 -0.201 0.000 1.368 9 T HN -0.087 8.154 8.240 0.000 0.000 0.509 10 Y N -3.060 117.038 120.300 -0.337 0.000 2.545 10 Y HA 0.574 5.069 4.550 -0.091 0.000 0.348 10 Y C -2.064 173.854 175.900 0.029 0.000 1.002 10 Y CA -2.111 55.880 58.100 -0.182 0.000 1.039 10 Y CB 2.239 40.501 38.460 -0.331 0.000 1.271 10 Y HN -0.108 7.308 8.280 -1.440 0.000 0.467 11 H N 3.293 122.435 119.070 0.120 0.000 3.042 11 H HA 0.199 4.648 4.556 -0.178 0.000 0.345 11 H C -1.977 173.436 175.328 0.141 0.000 1.052 11 H CA -0.120 55.920 56.048 -0.014 0.000 1.311 11 H CB 3.544 33.260 29.762 -0.077 0.000 1.810 11 H HN 0.295 8.768 8.280 0.322 0.000 0.505 12 Y N 3.364 123.441 120.300 -0.372 0.000 2.364 12 Y HA 0.337 4.751 4.550 -0.227 0.000 0.340 12 Y C -1.381 174.381 175.900 -0.231 0.000 0.975 12 Y CA -1.819 56.124 58.100 -0.261 0.000 1.089 12 Y CB 1.137 39.441 38.460 -0.259 0.000 1.192 12 Y HN 0.118 7.335 8.280 -1.773 0.000 0.454 13 Y N 1.707 122.016 120.300 0.015 0.000 2.972 13 Y HA 0.159 4.693 4.550 -0.026 0.000 0.211 13 Y C -0.351 175.594 175.900 0.076 0.000 0.969 13 Y CA -0.397 57.717 58.100 0.024 0.000 1.574 13 Y CB 0.361 38.853 38.460 0.054 0.000 1.364 13 Y HN 0.339 8.114 8.280 -0.842 0.000 0.467 14 R N 0.284 120.733 120.500 -0.086 0.000 2.547 14 R HA 0.511 4.853 4.340 0.003 0.000 0.280 14 R C -2.471 173.788 176.300 -0.069 0.000 1.630 14 R CA -2.770 53.331 56.100 0.002 0.000 1.470 14 R CB 0.919 31.314 30.300 0.158 0.000 1.178 14 R HN -0.112 7.901 8.270 -0.429 0.000 0.591 15 P HA 0.175 4.771 4.420 0.293 0.000 0.323 15 P C -0.078 177.306 177.300 0.141 0.000 1.309 15 P CA -1.278 61.903 63.100 0.135 0.000 0.739 15 P CB 0.588 32.347 31.700 0.099 0.000 1.454 16 A N -1.117 121.698 122.820 -0.009 0.000 2.096 16 A HA -0.473 3.470 4.320 -0.586 0.025 0.225 16 A C 1.835 179.306 177.584 -0.189 0.000 1.192 16 A CA 2.944 54.726 52.037 -0.425 0.000 0.679 16 A CB -0.819 17.699 19.000 -0.802 0.000 0.821 16 A HN 0.711 8.907 8.150 0.078 0.000 0.484 17 Q N -1.431 118.301 119.800 -0.114 0.000 2.133 17 Q HA -0.307 3.974 4.340 -0.097 0.000 0.208 17 Q C 0.998 176.982 176.000 -0.026 0.000 0.991 17 Q CA 2.144 57.900 55.803 -0.078 0.000 0.867 17 Q CB -0.289 28.407 28.738 -0.070 0.000 0.911 17 Q HN -0.116 8.012 8.270 -0.109 0.075 0.417 18 N N -2.317 116.397 118.700 0.024 0.000 2.546 18 N HA 0.146 4.912 4.740 0.044 0.000 0.286 18 N C -1.414 174.166 175.510 0.118 0.000 1.259 18 N CA -1.178 51.912 53.050 0.067 0.000 0.939 18 N CB -0.021 38.520 38.487 0.090 0.000 1.243 18 N HN -0.043 8.354 8.380 0.041 0.007 0.511 19 N N -0.137 118.598 118.700 0.058 0.000 2.686 19 N HA -0.428 4.323 4.740 -0.103 -0.073 0.249 19 N C -0.289 175.445 175.510 0.373 0.000 1.082 19 N CA 1.161 54.255 53.050 0.074 0.000 0.725 19 N CB -1.455 37.095 38.487 0.105 0.000 1.009 19 N HN 0.500 8.703 8.380 -0.008 0.172 0.545 20 W N -8.713 112.687 121.300 0.166 0.000 7.219 20 W HA -0.470 4.516 4.660 0.181 -0.218 0.394 20 W C -0.807 175.941 176.519 0.382 0.000 1.401 20 W CA -1.843 55.671 57.345 0.282 0.000 1.162 20 W CB -3.549 26.185 29.460 0.457 0.000 2.528 20 W HN -0.496 7.669 8.180 0.235 0.156 1.702 21 D N 0.143 120.838 120.400 0.491 0.000 2.451 21 D HA -0.206 4.709 4.640 0.459 0.000 0.254 21 D C 1.552 177.984 176.300 0.219 0.000 1.204 21 D CA 0.504 54.721 54.000 0.362 0.000 0.896 21 D CB 0.965 41.906 40.800 0.236 0.000 1.136 21 D HN -0.488 8.068 8.370 0.390 0.048 0.499 22 L N 5.925 127.234 121.223 0.144 0.000 2.642 22 L HA -0.146 4.162 4.340 -0.054 0.000 0.236 22 L C 0.767 177.641 176.870 0.007 0.000 1.169 22 L CA 1.123 55.948 54.840 -0.026 0.000 0.851 22 L CB -0.806 41.162 42.059 -0.152 0.000 0.968 22 L HN 0.268 8.641 8.230 0.239 0.000 0.453 23 G N -3.154 105.676 108.800 0.051 0.000 2.744 23 G HA2 -0.005 3.948 3.960 -0.011 0.000 0.211 23 G HA3 -0.005 4.048 3.960 0.031 -0.074 0.211 23 G C -1.285 173.636 174.900 0.035 0.000 1.146 23 G CA -0.606 44.509 45.100 0.024 0.000 0.787 23 G HN -0.247 8.393 8.290 0.101 -0.289 0.534 24 A N 2.890 125.751 122.820 0.069 0.000 2.567 24 A HA 0.035 4.394 4.320 0.065 0.000 0.240 24 A C -1.280 176.332 177.584 0.046 0.000 1.053 24 A CA -0.996 51.084 52.037 0.072 0.000 0.755 24 A CB -0.873 18.196 19.000 0.115 0.000 0.978 24 A HN -0.225 7.830 8.150 0.096 0.152 0.507 25 P HA -0.317 4.104 4.420 0.003 0.000 0.219 25 P C 0.492 177.792 177.300 0.001 0.000 1.161 25 P CA 2.487 65.594 63.100 0.012 0.000 0.909 25 P CB 0.102 31.811 31.700 0.014 0.000 0.793 26 A N -5.179 117.648 122.820 0.011 0.000 2.412 26 A HA -0.037 4.266 4.320 -0.028 0.000 0.253 26 A C -0.092 177.475 177.584 -0.029 0.000 1.334 26 A CA 0.664 52.694 52.037 -0.012 0.000 0.929 26 A CB -0.838 18.160 19.000 -0.003 0.000 0.983 26 A HN 0.003 8.171 8.150 0.030 0.000 0.508 27 V N -1.184 118.721 119.914 -0.015 0.000 3.134 27 V HA 0.070 4.145 4.120 -0.075 0.000 0.222 27 V C -0.029 176.029 176.094 -0.059 0.000 1.247 27 V CA 0.796 63.079 62.300 -0.029 0.000 1.281 27 V CB 1.548 33.399 31.823 0.047 0.000 1.169 27 V HN -0.259 7.836 8.190 -0.004 0.092 0.512 28 S N -0.968 114.704 115.700 -0.045 0.000 3.231 28 S HA -0.474 4.131 4.470 -0.058 -0.169 0.334 28 S C -0.612 173.937 174.600 -0.086 0.000 0.910 28 S CA 0.878 59.038 58.200 -0.067 0.000 1.342 28 S CB -1.904 61.252 63.200 -0.074 0.000 0.950 28 S HN -0.583 7.714 8.310 -0.021 0.000 0.526 29 A N 2.224 124.998 122.820 -0.076 0.000 2.327 29 A HA 0.197 4.628 4.320 -0.042 -0.136 0.283 29 A C 0.216 177.815 177.584 0.024 0.000 1.127 29 A CA -1.524 50.486 52.037 -0.045 0.000 0.810 29 A CB 2.070 21.016 19.000 -0.090 0.000 1.066 29 A HN -0.430 7.675 8.150 -0.074 0.000 0.492 30 Y N 2.618 122.940 120.300 0.036 0.000 1.980 30 Y HA -0.430 4.154 4.550 0.057 0.000 0.249 30 Y C 1.504 177.452 175.900 0.080 0.000 1.215 30 Y CA 4.632 62.781 58.100 0.082 0.000 1.075 30 Y CB -0.028 38.537 38.460 0.175 0.000 0.894 30 Y HN 0.120 8.660 8.280 0.171 -0.157 0.503 31 c N -1.871 116.939 118.600 0.350 0.000 2.396 31 c HA 0.182 5.052 4.570 0.500 0.000 0.334 31 c C 0.517 174.715 174.090 0.180 0.000 1.313 31 c CA -1.482 55.054 56.329 0.345 0.000 1.719 31 c CB -3.223 39.501 42.510 0.355 0.000 1.893 31 c HN -0.564 7.863 8.230 0.327 0.000 0.589 32 A N 2.881 125.723 122.820 0.037 0.000 1.873 32 A HA -0.291 4.068 4.320 0.065 0.000 0.215 32 A C 1.584 179.118 177.584 -0.083 0.000 1.186 32 A CA 3.599 55.632 52.037 -0.005 0.000 0.616 32 A CB -0.468 18.500 19.000 -0.053 0.000 0.823 32 A HN 0.766 8.733 8.150 0.028 0.200 0.442 33 T N -0.598 113.759 114.554 -0.328 0.000 2.869 33 T HA -0.292 3.822 4.350 -0.393 0.000 0.270 33 T C 0.416 174.718 174.700 -0.664 0.000 1.082 33 T CA 4.052 65.764 62.100 -0.646 0.000 1.123 33 T CB -0.230 67.909 68.868 -1.216 0.000 0.856 33 T HN 0.144 8.180 8.240 -0.341 0.000 0.499 34 W N -2.410 118.945 121.300 0.092 0.000 2.904 34 W HA 0.191 4.881 4.660 0.049 0.000 0.265 34 W C 0.157 176.733 176.519 0.093 0.000 1.138 34 W CA 0.772 58.161 57.345 0.074 0.000 1.455 34 W CB 1.028 30.526 29.460 0.063 0.000 0.924 34 W HN -0.795 7.159 8.180 -0.089 0.173 0.619 35 D N -0.068 120.534 120.400 0.336 0.000 2.431 35 D HA 0.205 5.023 4.640 0.297 0.000 0.227 35 D C 1.839 178.378 176.300 0.398 0.000 1.030 35 D CA 1.647 55.883 54.000 0.394 0.000 0.897 35 D CB 0.729 41.861 40.800 0.553 0.000 1.058 35 D HN 0.271 8.826 8.370 0.308 0.000 0.500 36 A N -0.581 122.437 122.820 0.329 0.000 2.178 36 A HA -0.263 4.338 4.320 0.469 0.000 0.218 36 A C 0.720 178.444 177.584 0.234 0.000 1.157 36 A CA 2.553 54.785 52.037 0.327 0.000 0.689 36 A CB -0.519 18.613 19.000 0.221 0.000 0.787 36 A HN -0.247 7.952 8.150 0.253 0.104 0.465 37 S N -4.036 111.772 115.700 0.180 0.000 2.528 37 S HA -0.130 4.407 4.470 0.112 0.000 0.219 37 S C 0.737 175.401 174.600 0.107 0.000 0.985 37 S CA 0.411 58.683 58.200 0.121 0.000 0.914 37 S CB 0.339 63.595 63.200 0.093 0.000 0.776 37 S HN -0.156 8.182 8.310 0.188 0.085 0.526 38 K N 4.134 124.614 120.400 0.134 0.000 2.154 38 K HA 0.277 4.586 4.320 -0.018 0.000 0.264 38 K C -1.506 175.201 176.600 0.179 0.000 1.008 38 K CA -2.413 53.918 56.287 0.072 0.000 0.937 38 K CB -0.701 31.776 32.500 -0.037 0.000 1.002 38 K HN -0.210 7.981 8.250 0.204 0.182 0.469 39 P HA -0.092 4.402 4.420 0.124 0.000 0.281 39 P C 0.163 177.583 177.300 0.200 0.000 1.274 39 P CA 0.195 63.385 63.100 0.150 0.000 0.794 39 P CB 0.652 32.418 31.700 0.111 0.000 1.201 40 L N -0.204 121.103 121.223 0.141 0.000 2.071 40 L HA -0.159 4.269 4.340 0.147 0.000 0.201 40 L C 2.222 179.165 176.870 0.122 0.000 1.076 40 L CA 3.216 58.124 54.840 0.114 0.000 0.755 40 L CB -1.444 40.638 42.059 0.038 0.000 0.915 40 L HN 0.187 8.481 8.230 0.106 0.000 0.445 41 S N 0.247 116.012 115.700 0.108 0.000 2.452 41 S HA -0.343 4.156 4.470 0.050 0.000 0.253 41 S C 1.905 176.591 174.600 0.144 0.000 1.061 41 S CA 3.795 62.056 58.200 0.102 0.000 1.273 41 S CB -0.283 62.983 63.200 0.111 0.000 1.191 41 S HN -0.154 8.212 8.310 0.093 0.000 0.430 42 W N 0.668 121.994 121.300 0.044 0.000 2.290 42 W HA -0.436 4.270 4.660 0.076 0.000 0.328 42 W C 1.516 178.076 176.519 0.069 0.000 1.272 42 W CA 3.806 61.193 57.345 0.070 0.000 1.262 42 W CB -0.346 29.161 29.460 0.079 0.000 1.151 42 W HN 0.006 8.390 8.180 0.340 0.000 0.473 43 R N -2.978 117.636 120.500 0.190 0.000 2.096 43 R HA -0.452 3.572 4.340 -0.528 0.000 0.240 43 R C 2.778 179.005 176.300 -0.122 0.000 1.139 43 R CA 3.307 59.322 56.100 -0.141 0.000 0.952 43 R CB -0.235 30.112 30.300 0.078 0.000 0.854 43 R HN -0.571 7.981 8.270 0.471 0.000 0.436 44 S N -2.826 112.916 115.700 0.070 0.000 2.461 44 S HA -0.123 4.554 4.470 0.344 0.000 0.228 44 S C 0.692 175.284 174.600 -0.012 0.000 1.005 44 S CA 2.325 60.585 58.200 0.100 0.000 0.942 44 S CB -0.336 62.840 63.200 -0.039 0.000 0.776 44 S HN 0.173 8.424 8.310 0.079 0.107 0.514 45 K N 1.337 121.685 120.400 -0.086 0.000 2.007 45 K HA -0.181 4.072 4.320 -0.112 0.000 0.206 45 K C 1.154 177.620 176.600 -0.222 0.000 1.047 45 K CA 2.043 58.245 56.287 -0.142 0.000 0.937 45 K CB 0.724 33.148 32.500 -0.126 0.000 0.718 45 K HN -0.070 7.893 8.250 -0.078 0.240 0.438 46 Y N 0.473 120.554 120.300 -0.365 0.000 2.369 46 Y HA 0.174 4.590 4.550 -0.223 0.000 0.337 46 Y C -0.491 175.193 175.900 -0.361 0.000 0.961 46 Y CA -0.611 57.262 58.100 -0.378 0.000 1.186 46 Y CB 0.640 38.750 38.460 -0.582 0.000 1.139 46 Y HN -0.076 7.994 8.280 -0.351 0.000 0.494 47 G N 4.503 113.345 108.800 0.070 0.000 2.785 47 G HA2 -0.222 3.696 3.960 -0.070 0.000 0.256 47 G HA3 -0.222 3.808 3.960 0.116 0.000 0.256 47 G C -2.064 172.874 174.900 0.064 0.000 1.248 47 G CA 0.506 45.624 45.100 0.030 0.000 0.914 47 G HN 0.334 8.705 8.290 0.135 0.000 0.580 48 W N -3.459 117.739 121.300 -0.170 0.000 1.660 48 W HA 0.541 5.295 4.660 -0.121 -0.167 0.312 48 W C -1.911 174.537 176.519 -0.118 0.000 0.987 48 W CA -3.091 54.150 57.345 -0.173 0.000 1.268 48 W CB -1.119 28.183 29.460 -0.264 0.000 1.360 48 W HN 0.136 8.570 8.180 0.424 0.000 0.352 49 T N -2.337 112.262 114.554 0.076 0.000 3.367 49 T HA 0.147 4.462 4.350 -0.059 0.000 0.330 49 T C -1.135 173.534 174.700 -0.053 0.000 1.269 49 T CA -1.872 60.217 62.100 -0.018 0.000 0.912 49 T CB 1.492 70.365 68.868 0.009 0.000 2.087 49 T HN -0.335 7.966 8.240 0.101 0.000 0.562 50 A N -1.139 121.639 122.820 -0.070 0.000 2.309 50 A HA 0.453 4.858 4.320 -0.008 -0.090 0.317 50 A C -0.796 176.771 177.584 -0.028 0.000 1.134 50 A CA -1.695 50.292 52.037 -0.083 0.000 0.866 50 A CB 2.432 21.307 19.000 -0.208 0.000 1.329 50 A HN -0.188 7.914 8.150 -0.080 0.000 0.477 51 F N -2.491 117.459 119.950 -0.000 0.000 2.309 51 F HA 0.499 5.063 4.527 0.061 0.000 0.366 51 F C -1.873 173.956 175.800 0.047 0.000 1.104 51 F CA -1.292 56.744 58.000 0.059 0.000 1.179 51 F CB -1.558 37.501 39.000 0.098 0.000 1.437 51 F HN 0.040 8.182 8.300 -0.263 0.000 0.528 52 c N 4.271 122.859 118.600 -0.020 0.000 3.174 52 c HA 0.213 4.780 4.570 -0.005 0.000 0.367 52 c C -1.644 172.454 174.090 0.014 0.000 3.462 52 c CA -0.720 55.578 56.329 -0.052 0.000 1.281 52 c CB 1.985 44.395 42.510 -0.166 0.000 3.899 52 c HN -0.068 8.140 8.230 -0.037 0.000 0.452 53 G N -0.222 108.586 108.800 0.014 0.000 2.619 53 G HA2 -0.148 3.867 3.960 0.093 0.000 0.686 53 G HA3 -0.148 3.931 3.960 0.200 0.000 0.686 53 G C -1.933 173.052 174.900 0.142 0.000 1.256 53 G CA -0.500 44.668 45.100 0.114 0.000 0.826 53 G HN 0.080 8.359 8.290 -0.018 0.000 0.619 54 P HA -0.176 4.294 4.420 0.084 0.000 0.220 54 P C -0.798 176.578 177.300 0.128 0.000 1.148 54 P CA 1.279 64.446 63.100 0.111 0.000 0.803 54 P CB 0.401 32.154 31.700 0.088 0.000 0.782 55 A N -1.033 121.899 122.820 0.187 0.000 3.253 55 A HA 0.258 4.669 4.320 0.151 0.000 0.290 55 A C -0.745 177.034 177.584 0.325 0.000 0.950 55 A CA -0.026 52.131 52.037 0.199 0.000 0.986 55 A CB 0.712 19.801 19.000 0.148 0.000 1.104 55 A HN -0.192 8.059 8.150 0.241 0.044 0.481 56 G N -0.567 108.423 108.800 0.317 0.000 4.729 56 G HA2 0.349 4.704 3.960 0.658 0.000 0.258 56 G HA3 0.349 4.827 3.960 0.530 -0.200 0.258 56 G C -3.101 172.000 174.900 0.336 0.000 1.188 56 G CA -0.494 44.895 45.100 0.481 0.000 0.866 56 G HN -0.291 8.141 8.290 0.236 0.000 0.562 57 P HA 0.077 4.613 4.420 0.193 0.000 0.273 57 P C -1.458 175.838 177.300 -0.007 0.000 1.319 57 P CA -0.427 62.740 63.100 0.110 0.000 0.885 57 P CB -0.116 31.615 31.700 0.052 0.000 1.015 58 R N 6.132 126.663 120.500 0.050 0.000 3.101 58 R HA 0.120 4.317 4.340 -0.239 0.000 0.242 58 R C -1.087 174.924 176.300 -0.482 0.000 1.831 58 R CA -0.694 55.311 56.100 -0.159 0.000 1.321 58 R CB 1.089 31.300 30.300 -0.148 0.000 1.512 58 R HN -0.342 8.089 8.270 0.269 0.000 0.568 59 G N 1.113 109.471 108.800 -0.737 0.000 2.534 59 G HA2 0.199 2.679 3.960 -2.468 0.000 0.220 59 G HA3 0.199 3.295 3.960 -1.440 0.000 0.220 59 G C 0.326 174.677 174.900 -0.914 0.000 1.699 59 G CA -0.077 44.137 45.100 -1.477 0.000 0.769 59 G HN -0.200 7.823 8.290 -0.445 0.000 0.632 60 Q N 1.897 121.319 119.800 -0.631 0.000 2.082 60 Q HA -0.358 3.660 4.340 -0.537 0.000 0.211 60 Q C 1.799 177.596 176.000 -0.338 0.000 1.002 60 Q CA 2.827 58.368 55.803 -0.435 0.000 0.868 60 Q CB -0.244 28.364 28.738 -0.217 0.000 0.931 60 Q HN 0.434 8.404 8.270 -0.501 0.000 0.414 61 A N -3.253 119.395 122.820 -0.286 0.000 2.412 61 A HA 0.165 4.373 4.320 -0.187 0.000 0.253 61 A C -0.901 176.560 177.584 -0.205 0.000 1.334 61 A CA -0.212 51.697 52.037 -0.213 0.000 0.929 61 A CB -1.291 17.606 19.000 -0.173 0.000 0.983 61 A HN 0.031 8.005 8.150 -0.293 0.000 0.508 62 A N -3.408 119.256 122.820 -0.260 0.000 2.545 62 A HA 0.150 4.416 4.320 -0.089 0.000 0.263 62 A C -0.721 176.795 177.584 -0.112 0.000 1.202 62 A CA -0.298 51.636 52.037 -0.171 0.000 0.959 62 A CB 0.483 19.346 19.000 -0.228 0.000 1.124 62 A HN 0.126 7.858 8.150 -0.358 0.204 0.543 63 c N 0.166 118.683 118.600 -0.138 0.000 2.511 63 c HA -0.051 4.543 4.570 0.040 0.000 0.277 63 c C -0.068 174.047 174.090 0.041 0.000 1.451 63 c CA 0.329 56.649 56.329 -0.015 0.000 1.735 63 c CB -1.365 41.137 42.510 -0.013 0.000 1.704 63 c HN -0.684 7.426 8.230 -0.201 0.000 0.571 64 G N -1.217 107.585 108.800 0.004 0.000 5.302 64 G HA2 0.170 4.179 3.960 0.082 0.000 0.223 64 G HA3 0.170 4.125 3.960 -0.008 0.000 0.223 64 G C -1.270 173.642 174.900 0.021 0.000 0.832 64 G CA -0.450 44.665 45.100 0.026 0.000 0.714 64 G HN -0.016 8.145 8.290 -0.030 0.111 0.444 65 K N -0.605 119.812 120.400 0.029 0.000 2.400 65 K HA 0.514 4.848 4.320 0.024 0.000 0.246 65 K C -2.064 174.551 176.600 0.025 0.000 0.995 65 K CA -1.915 54.395 56.287 0.037 0.000 0.840 65 K CB 3.398 35.941 32.500 0.071 0.000 1.293 65 K HN -0.823 7.451 8.250 0.040 0.000 0.445 66 c N -1.640 116.968 118.600 0.013 0.000 2.595 66 c HA 0.538 5.131 4.570 -0.076 -0.069 0.338 66 c C -1.682 172.428 174.090 0.033 0.000 1.219 66 c CA -0.669 55.633 56.329 -0.046 0.000 1.811 66 c CB 3.141 45.540 42.510 -0.185 0.000 2.313 66 c HN 0.348 8.603 8.230 0.042 0.000 0.499 67 L N 0.482 121.701 121.223 -0.007 0.000 2.376 67 L HA 0.464 4.762 4.340 -0.070 0.000 0.275 67 L C -2.362 174.515 176.870 0.011 0.000 0.987 67 L CA -1.117 53.688 54.840 -0.059 0.000 0.828 67 L CB 4.033 45.985 42.059 -0.178 0.000 1.249 67 L HN 1.021 9.127 8.230 -0.019 0.112 0.409 68 R N 5.661 126.184 120.500 0.040 0.000 2.297 68 R HA 0.409 4.930 4.340 0.089 -0.127 0.308 68 R C -1.915 174.436 176.300 0.085 0.000 1.029 68 R CA -0.849 55.296 56.100 0.075 0.000 0.929 68 R CB 2.089 32.438 30.300 0.080 0.000 1.046 68 R HN 0.778 9.068 8.270 0.033 0.000 0.461 69 V N 7.590 127.556 119.914 0.087 0.000 2.604 69 V HA 0.682 5.035 4.120 0.156 -0.140 0.305 69 V C -1.320 174.819 176.094 0.075 0.000 1.043 69 V CA -1.082 61.283 62.300 0.108 0.000 0.888 69 V CB 3.256 35.141 31.823 0.103 0.000 0.995 69 V HN 1.046 9.283 8.190 0.079 0.000 0.429 70 T N 7.317 121.913 114.554 0.070 0.000 2.893 70 T HA 0.480 4.967 4.350 0.028 -0.120 0.291 70 T C -2.041 172.676 174.700 0.029 0.000 1.028 70 T CA -0.267 61.855 62.100 0.036 0.000 0.995 70 T CB 2.713 71.594 68.868 0.023 0.000 1.051 70 T HN 1.006 9.301 8.240 0.091 0.000 0.470 71 N N 3.059 121.764 118.700 0.008 0.000 2.706 71 N HA 0.661 5.405 4.740 0.008 0.000 0.240 71 N C -1.285 174.218 175.510 -0.013 0.000 1.039 71 N CA -3.446 49.601 53.050 -0.004 0.000 0.888 71 N CB 0.837 39.306 38.487 -0.030 0.000 1.128 71 N HN 0.693 8.973 8.380 0.002 0.101 0.512 72 P HA -0.306 4.108 4.420 -0.010 0.000 0.217 72 P C -0.243 177.048 177.300 -0.015 0.000 1.158 72 P CA 2.391 65.484 63.100 -0.011 0.000 0.887 72 P CB -0.211 31.483 31.700 -0.010 0.000 0.792 73 A N -3.922 118.888 122.820 -0.017 0.000 1.929 73 A HA -0.239 4.072 4.320 -0.015 0.000 0.221 73 A C 1.615 179.184 177.584 -0.025 0.000 1.211 73 A CA 2.160 54.184 52.037 -0.021 0.000 0.657 73 A CB -0.453 18.530 19.000 -0.029 0.000 0.827 73 A HN 0.024 8.236 8.150 -0.016 -0.072 0.462 74 T N -6.402 108.133 114.554 -0.031 0.000 2.999 74 T HA 0.011 4.343 4.350 -0.029 0.000 0.247 74 T C 1.336 176.021 174.700 -0.026 0.000 1.012 74 T CA 0.023 62.103 62.100 -0.033 0.000 1.048 74 T CB 2.850 71.691 68.868 -0.046 0.000 1.020 74 T HN -0.422 7.787 8.240 -0.034 0.011 0.478 75 G N 1.832 110.618 108.800 -0.023 0.000 2.179 75 G HA2 -0.326 3.627 3.960 -0.013 0.000 0.220 75 G HA3 -0.326 3.625 3.960 -0.015 0.000 0.220 75 G C -0.847 174.043 174.900 -0.016 0.000 0.990 75 G CA -0.381 44.709 45.100 -0.016 0.000 0.646 75 G HN 0.057 8.332 8.290 -0.025 0.000 0.517 76 A N 0.737 123.543 122.820 -0.024 0.000 2.366 76 A HA 0.072 4.379 4.320 -0.022 0.000 0.249 76 A C -1.756 175.820 177.584 -0.013 0.000 1.084 76 A CA 0.285 52.307 52.037 -0.024 0.000 0.794 76 A CB 0.998 19.974 19.000 -0.040 0.000 1.034 76 A HN -0.221 7.841 8.150 -0.030 0.070 0.491 77 Q N -1.536 118.259 119.800 -0.008 0.000 2.462 77 Q HA 0.808 5.255 4.340 0.014 -0.098 0.285 77 Q C -1.495 174.510 176.000 0.008 0.000 1.035 77 Q CA -1.295 54.513 55.803 0.008 0.000 0.799 77 Q CB 2.669 31.416 28.738 0.015 0.000 1.452 77 Q HN 0.033 8.294 8.270 -0.014 0.000 0.404 78 I N -0.369 120.216 120.570 0.026 0.000 3.263 78 I HA 0.271 4.447 4.170 0.010 0.000 0.314 78 I C -2.401 173.755 176.117 0.066 0.000 1.269 78 I CA -1.182 60.135 61.300 0.029 0.000 0.942 78 I CB 4.393 42.407 38.000 0.024 0.000 1.305 78 I HN 1.055 9.288 8.210 0.038 0.000 0.474 79 T N 5.736 120.346 114.554 0.093 0.000 2.840 79 T HA 0.498 5.084 4.350 0.142 -0.150 0.287 79 T C -1.494 173.371 174.700 0.274 0.000 0.991 79 T CA -0.415 61.800 62.100 0.192 0.000 0.964 79 T CB 1.314 70.356 68.868 0.289 0.000 0.954 79 T HN 0.181 8.454 8.240 0.055 0.000 0.438 80 A N 4.222 127.145 122.820 0.172 0.000 2.282 80 A HA 0.522 4.967 4.320 0.208 0.000 0.324 80 A C -2.590 175.015 177.584 0.036 0.000 1.119 80 A CA -2.643 49.479 52.037 0.141 0.000 0.880 80 A CB 2.562 21.619 19.000 0.095 0.000 1.294 80 A HN 1.043 9.165 8.150 0.113 0.096 0.493 81 R N -0.870 119.643 120.500 0.023 0.000 2.598 81 R HA 0.122 4.393 4.340 -0.114 0.000 0.279 81 R C -1.778 174.554 176.300 0.053 0.000 0.984 81 R CA -1.254 54.828 56.100 -0.031 0.000 0.999 81 R CB 2.655 32.930 30.300 -0.042 0.000 1.114 81 R HN 0.165 8.428 8.270 0.087 0.059 0.493 82 I N 2.073 122.684 120.570 0.068 0.000 2.325 82 I HA -0.209 4.028 4.170 0.112 0.000 0.291 82 I C -1.680 174.529 176.117 0.153 0.000 1.019 82 I CA 1.541 62.917 61.300 0.126 0.000 1.302 82 I CB -0.012 38.090 38.000 0.169 0.000 1.401 82 I HN 0.035 8.273 8.210 0.047 0.000 0.485 83 V N 5.577 125.589 119.914 0.164 0.000 3.261 83 V HA 0.164 4.395 4.120 0.186 0.000 0.212 83 V C -0.952 175.297 176.094 0.258 0.000 1.381 83 V CA 0.858 63.253 62.300 0.159 0.000 1.322 83 V CB 2.980 34.809 31.823 0.011 0.000 1.188 83 V HN 0.515 8.789 8.190 0.141 0.000 0.520 84 D N -1.629 118.872 120.400 0.167 0.000 2.666 84 D HA 0.228 5.077 4.640 0.347 0.000 0.252 84 D C -2.216 173.981 176.300 -0.171 0.000 1.143 84 D CA -2.474 51.608 54.000 0.138 0.000 1.096 84 D CB 2.266 43.034 40.800 -0.054 0.000 1.260 84 D HN -0.828 7.575 8.370 0.054 0.000 0.633 85 Q N -2.337 117.273 119.800 -0.317 0.000 2.448 85 Q HA 0.225 3.844 4.340 -1.201 0.000 0.192 85 Q C -0.778 175.008 176.000 -0.356 0.000 1.001 85 Q CA -0.530 54.909 55.803 -0.607 0.000 1.018 85 Q CB 2.760 31.278 28.738 -0.366 0.000 1.290 85 Q HN 0.265 8.449 8.270 -0.142 0.000 0.517 86 c N -2.538 115.881 118.600 -0.302 0.000 2.683 86 c HA 0.597 5.061 4.570 -0.175 0.000 0.371 86 c C 0.793 174.788 174.090 -0.159 0.000 1.330 86 c CA -3.075 53.137 56.329 -0.196 0.000 1.664 86 c CB -2.309 40.097 42.510 -0.172 0.000 2.051 86 c HN 0.296 8.327 8.230 -0.331 0.000 0.544 87 A N 2.353 125.074 122.820 -0.165 0.000 2.093 87 A HA -0.344 3.887 4.320 -0.149 0.000 0.222 87 A C 0.618 178.102 177.584 -0.166 0.000 1.162 87 A CA 2.713 54.651 52.037 -0.165 0.000 0.655 87 A CB -0.340 18.541 19.000 -0.198 0.000 0.805 87 A HN 0.423 8.469 8.150 -0.174 0.000 0.461 88 N N -3.799 114.806 118.700 -0.158 0.000 2.463 88 N HA 0.036 4.657 4.740 -0.198 0.000 0.183 88 N C 0.344 175.776 175.510 -0.130 0.000 1.064 88 N CA 0.142 53.092 53.050 -0.168 0.000 0.879 88 N CB 0.754 39.142 38.487 -0.165 0.000 1.148 88 N HN -0.010 8.211 8.380 -0.145 0.071 0.451 89 G N -0.822 107.912 108.800 -0.110 0.000 2.188 89 G HA2 -0.151 3.759 3.960 -0.083 0.000 0.112 89 G HA3 -0.151 3.764 3.960 -0.075 0.000 0.112 89 G C -1.593 173.264 174.900 -0.071 0.000 1.048 89 G CA -0.350 44.699 45.100 -0.084 0.000 0.720 89 G HN -0.241 7.877 8.290 -0.117 0.102 0.487 90 G N -1.641 107.109 108.800 -0.084 0.000 2.369 90 G HA2 -0.102 3.798 3.960 -0.101 0.000 0.307 90 G HA3 -0.102 3.827 3.960 -0.053 0.000 0.307 90 G C -1.479 173.385 174.900 -0.061 0.000 1.327 90 G CA -0.665 44.389 45.100 -0.077 0.000 0.963 90 G HN -0.758 7.659 8.290 -0.099 -0.186 0.590 91 L N -0.395 120.792 121.223 -0.060 0.000 2.906 91 L HA -0.187 4.132 4.340 -0.034 0.000 0.292 91 L C 0.293 177.193 176.870 0.049 0.000 1.130 91 L CA 0.953 55.785 54.840 -0.013 0.000 0.940 91 L CB -1.329 40.738 42.059 0.013 0.000 1.336 91 L HN 0.246 8.422 8.230 -0.090 0.000 0.469 92 D N 3.631 124.075 120.400 0.074 0.000 2.531 92 D HA -0.151 4.597 4.640 0.180 0.000 0.263 92 D C 0.877 177.316 176.300 0.231 0.000 1.057 92 D CA 1.174 55.275 54.000 0.169 0.000 0.909 92 D CB 0.652 41.553 40.800 0.168 0.000 1.236 92 D HN 0.460 8.852 8.370 0.036 0.000 0.494 93 L N 0.916 122.245 121.223 0.176 0.000 2.949 93 L HA -0.070 4.415 4.340 0.242 0.000 0.263 93 L C -0.422 176.660 176.870 0.353 0.000 1.190 93 L CA 0.552 55.530 54.840 0.231 0.000 1.022 93 L CB -1.799 40.299 42.059 0.065 0.000 1.313 93 L HN 0.001 8.289 8.230 0.096 0.000 0.413 94 D N 0.161 120.764 120.400 0.338 0.000 2.562 94 D HA 0.178 5.023 4.640 0.341 0.000 0.271 94 D C 1.710 178.288 176.300 0.464 0.000 1.198 94 D CA 0.251 54.465 54.000 0.357 0.000 1.071 94 D CB 0.655 41.634 40.800 0.298 0.000 1.011 94 D HN -0.335 8.091 8.370 0.308 0.128 0.327 95 W N -2.457 118.974 121.300 0.218 0.000 0.884 95 W HA -0.353 4.378 4.660 0.119 0.000 0.220 95 W C -0.634 175.959 176.519 0.123 0.000 0.927 95 W CA 2.893 60.330 57.345 0.153 0.000 0.352 95 W CB -0.670 28.861 29.460 0.118 0.000 1.923 95 W HN 0.538 8.920 8.180 0.336 0.000 1.344 96 D N -3.656 116.857 120.400 0.188 0.000 2.448 96 D HA 0.035 4.489 4.640 -0.310 0.000 0.256 96 D C 0.566 176.888 176.300 0.037 0.000 1.108 96 D CA 1.596 55.596 54.000 0.000 0.000 0.848 96 D CB 0.266 41.197 40.800 0.218 0.000 1.281 96 D HN -0.009 8.453 8.370 0.386 0.140 0.509 97 T N -3.341 111.303 114.554 0.149 0.000 2.764 97 T HA -0.164 4.246 4.350 0.101 0.000 0.243 97 T C 0.648 175.403 174.700 0.092 0.000 1.065 97 T CA 1.408 63.591 62.100 0.138 0.000 1.219 97 T CB 0.246 69.249 68.868 0.225 0.000 0.918 97 T HN -0.441 7.940 8.240 0.235 0.000 0.409 98 V N 0.236 120.232 119.914 0.137 0.000 2.465 98 V HA -0.235 3.933 4.120 0.080 0.000 0.230 98 V C 0.944 177.112 176.094 0.124 0.000 1.084 98 V CA 2.160 64.536 62.300 0.126 0.000 1.092 98 V CB 0.051 31.974 31.823 0.166 0.000 0.730 98 V HN -0.701 7.600 8.190 0.185 0.000 0.491 99 F N -0.043 119.928 119.950 0.034 0.000 2.067 99 F HA -0.520 4.035 4.527 0.046 0.000 0.295 99 F C 1.729 177.494 175.800 -0.058 0.000 1.142 99 F CA 4.182 62.191 58.000 0.016 0.000 1.230 99 F CB -0.485 38.539 39.000 0.041 0.000 0.941 99 F HN 0.448 8.965 8.300 0.361 0.000 0.518 100 T N -5.261 109.302 114.554 0.014 0.000 2.792 100 T HA -0.430 3.789 4.350 -0.219 0.000 0.268 100 T C 0.812 175.400 174.700 -0.187 0.000 1.059 100 T CA 3.022 65.010 62.100 -0.187 0.000 1.136 100 T CB -0.802 67.860 68.868 -0.344 0.000 0.846 100 T HN 0.312 8.638 8.240 0.143 0.000 0.489 101 K N -2.219 118.106 120.400 -0.125 0.000 2.276 101 K HA 0.078 4.321 4.320 -0.128 0.000 0.198 101 K C 1.275 177.809 176.600 -0.111 0.000 1.052 101 K CA 0.911 57.132 56.287 -0.110 0.000 0.984 101 K CB 1.405 33.862 32.500 -0.071 0.000 0.836 101 K HN -0.360 7.672 8.250 -0.078 0.172 0.490 102 I N -6.066 114.435 120.570 -0.116 0.000 3.564 102 I HA -0.052 4.065 4.170 -0.088 0.000 0.294 102 I C -0.659 175.355 176.117 -0.172 0.000 1.289 102 I CA 0.972 62.202 61.300 -0.117 0.000 1.325 102 I CB -0.007 37.945 38.000 -0.081 0.000 1.039 102 I HN -0.275 7.872 8.210 -0.104 0.000 0.474 103 D N 1.230 121.490 120.400 -0.233 0.000 3.179 103 D HA 0.296 4.796 4.640 -0.233 0.000 0.267 103 D C 0.038 176.239 176.300 -0.165 0.000 1.348 103 D CA -0.565 53.284 54.000 -0.252 0.000 0.897 103 D CB -0.658 39.900 40.800 -0.403 0.000 1.062 103 D HN -0.456 7.696 8.370 -0.231 0.079 0.494 104 T N -0.719 113.760 114.554 -0.126 0.000 2.714 104 T HA -0.351 3.938 4.350 -0.103 0.000 0.268 104 T C 0.737 175.386 174.700 -0.085 0.000 1.036 104 T CA 3.204 65.245 62.100 -0.097 0.000 1.148 104 T CB -0.084 68.739 68.868 -0.075 0.000 0.856 104 T HN -0.198 7.906 8.240 -0.121 0.064 0.462 105 N N 0.198 118.853 118.700 -0.075 0.000 2.305 105 N HA -0.056 4.655 4.740 -0.048 0.000 0.179 105 N C 0.700 176.182 175.510 -0.048 0.000 1.019 105 N CA 0.293 53.312 53.050 -0.052 0.000 0.869 105 N CB -0.304 38.163 38.487 -0.033 0.000 1.000 105 N HN -0.111 8.190 8.380 -0.081 0.029 0.431 106 G N -2.202 106.567 108.800 -0.052 0.000 2.192 106 G HA2 -0.301 3.639 3.960 -0.032 0.000 0.193 106 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.193 106 G C 0.536 175.478 174.900 0.071 0.000 0.999 106 G CA -0.376 44.718 45.100 -0.010 0.000 0.659 106 G HN -0.237 8.009 8.290 -0.074 0.000 0.503 107 I N 3.243 123.837 120.570 0.041 0.000 2.143 107 I HA -0.575 3.649 4.170 0.090 0.000 0.245 107 I C 1.536 177.743 176.117 0.151 0.000 1.068 107 I CA 3.242 64.590 61.300 0.080 0.000 1.326 107 I CB -1.074 36.952 38.000 0.044 0.000 1.028 107 I HN 0.409 8.903 8.210 0.003 -0.283 0.412 108 G N -1.722 107.155 108.800 0.128 0.000 2.484 108 G HA2 -0.343 3.840 3.960 0.372 0.000 0.215 108 G HA3 -0.343 3.834 3.960 0.179 -0.110 0.215 108 G C 0.815 176.036 174.900 0.536 0.000 1.219 108 G CA 2.001 47.292 45.100 0.318 0.000 0.791 108 G HN -0.407 8.036 8.290 0.009 -0.147 0.550 109 Y N 2.690 123.224 120.300 0.391 0.000 2.132 109 Y HA -0.529 4.292 4.550 0.453 0.000 0.280 109 Y C 1.600 177.680 175.900 0.301 0.000 1.193 109 Y CA 3.510 61.816 58.100 0.343 0.000 1.157 109 Y CB -0.075 38.444 38.460 0.098 0.000 0.966 109 Y HN -0.622 8.027 8.280 0.392 -0.134 0.511 110 Q N -3.510 116.532 119.800 0.403 0.000 2.245 110 Q HA -0.288 4.239 4.340 0.312 0.000 0.201 110 Q C 1.887 178.009 176.000 0.203 0.000 0.955 110 Q CA 2.169 58.141 55.803 0.281 0.000 0.870 110 Q CB 0.170 29.028 28.738 0.201 0.000 0.945 110 Q HN -0.170 8.309 8.270 0.365 0.010 0.461 111 Q N -2.437 117.492 119.800 0.214 0.000 2.061 111 Q HA -0.109 4.289 4.340 0.096 0.000 0.195 111 Q C 1.254 177.312 176.000 0.095 0.000 0.967 111 Q CA 1.020 56.911 55.803 0.147 0.000 0.829 111 Q CB 1.769 30.619 28.738 0.187 0.000 0.900 111 Q HN -0.311 8.023 8.270 0.261 0.093 0.450 112 G N -2.432 106.487 108.800 0.200 0.000 3.180 112 G HA2 -0.244 3.724 3.960 0.013 0.000 0.197 112 G HA3 -0.244 3.654 3.960 -0.103 0.000 0.197 112 G C -2.210 172.743 174.900 0.089 0.000 1.149 112 G CA 0.285 45.411 45.100 0.043 0.000 0.847 112 G HN 0.468 8.859 8.290 0.351 0.110 0.469 113 H N -0.190 118.948 119.070 0.113 0.000 2.771 113 H HA 0.890 5.620 4.556 0.085 -0.123 0.367 113 H C -2.245 173.242 175.328 0.265 0.000 1.172 113 H CA -3.289 52.838 56.048 0.131 0.000 1.186 113 H CB 2.649 32.439 29.762 0.046 0.000 1.790 113 H HN -0.808 7.595 8.280 0.205 0.000 0.556 114 L N -1.605 119.796 121.223 0.297 0.000 2.409 114 L HA 0.257 4.653 4.340 0.094 0.000 0.255 114 L C -2.487 174.409 176.870 0.044 0.000 1.027 114 L CA -0.968 53.980 54.840 0.180 0.000 0.834 114 L CB 4.445 46.710 42.059 0.344 0.000 1.426 114 L HN 0.967 9.254 8.230 0.279 0.111 0.411 115 N N 2.711 121.415 118.700 0.007 0.000 2.469 115 N HA 0.378 5.292 4.740 0.003 -0.173 0.253 115 N C -1.222 174.309 175.510 0.035 0.000 0.970 115 N CA -0.743 52.307 53.050 -0.001 0.000 0.940 115 N CB 0.436 38.902 38.487 -0.035 0.000 1.128 115 N HN 0.206 8.591 8.380 0.009 0.000 0.503 116 V N 0.676 120.631 119.914 0.069 0.000 3.126 116 V HA 0.576 4.727 4.120 0.052 0.000 0.314 116 V C -2.526 173.612 176.094 0.074 0.000 1.138 116 V CA -3.004 59.346 62.300 0.083 0.000 1.034 116 V CB 2.936 34.843 31.823 0.141 0.000 1.075 116 V HN 0.183 8.422 8.190 0.081 0.000 0.442 117 N N -1.215 117.520 118.700 0.058 0.000 2.262 117 N HA 0.702 5.446 4.740 -0.141 -0.089 0.295 117 N C -1.475 174.049 175.510 0.024 0.000 1.161 117 N CA -0.694 52.329 53.050 -0.045 0.000 0.767 117 N CB 4.759 43.204 38.487 -0.070 0.000 1.499 117 N HN -0.158 8.263 8.380 0.067 0.000 0.476 118 Y N -3.752 116.537 120.300 -0.018 0.000 2.609 118 Y HA 0.634 5.268 4.550 -0.033 -0.104 0.336 118 Y C -2.693 173.171 175.900 -0.060 0.000 1.129 118 Y CA -1.751 56.319 58.100 -0.050 0.000 1.040 118 Y CB 2.662 41.068 38.460 -0.090 0.000 1.310 118 Y HN 1.062 8.908 8.280 -0.722 0.000 0.460 119 Q N -1.420 118.457 119.800 0.128 0.000 2.315 119 Q HA 0.557 5.111 4.340 0.133 -0.134 0.273 119 Q C -1.344 174.708 176.000 0.087 0.000 1.053 119 Q CA -1.705 54.161 55.803 0.106 0.000 0.817 119 Q CB 5.076 33.865 28.738 0.085 0.000 1.326 119 Q HN 0.640 8.996 8.270 0.144 0.000 0.423 120 F N 3.790 123.828 119.950 0.146 0.000 2.563 120 F HA -0.060 4.530 4.527 0.106 0.000 0.363 120 F C -0.439 175.405 175.800 0.073 0.000 1.123 120 F CA 2.909 60.970 58.000 0.102 0.000 1.307 120 F CB 0.642 39.690 39.000 0.080 0.000 1.115 120 F HN -0.233 8.352 8.300 0.475 0.000 0.592 121 V N 2.674 122.718 119.914 0.216 0.000 3.165 121 V HA 0.186 4.389 4.120 0.139 0.000 0.309 121 V C -1.708 174.451 176.094 0.109 0.000 1.267 121 V CA -2.210 60.175 62.300 0.141 0.000 1.067 121 V CB 4.433 36.324 31.823 0.114 0.000 1.082 121 V HN 0.865 9.079 8.190 0.209 0.102 0.451 122 D N -0.847 119.606 120.400 0.089 0.000 2.312 122 D HA 0.149 4.822 4.640 0.054 0.000 0.248 122 D C -0.001 176.337 176.300 0.065 0.000 1.086 122 D CA 0.181 54.221 54.000 0.068 0.000 0.948 122 D CB 1.592 42.432 40.800 0.068 0.000 1.162 122 D HN 0.160 8.586 8.370 0.094 0.000 0.446 123 c N -0.741 117.881 118.600 0.037 0.000 2.564 123 c HA 0.162 4.692 4.570 -0.067 0.000 0.281 123 c C -0.056 174.170 174.090 0.226 0.000 1.314 123 c CA -0.091 56.247 56.329 0.015 0.000 1.706 123 c CB 0.715 43.166 42.510 -0.097 0.000 2.109 123 c HN 0.400 8.653 8.230 0.037 0.000 0.502 124 R N -2.726 117.874 120.500 0.167 0.000 3.079 124 R HA -0.296 4.119 4.340 0.125 0.000 0.254 124 R C -1.769 174.665 176.300 0.224 0.000 0.900 124 R CA 0.043 56.241 56.100 0.162 0.000 0.641 124 R CB -1.473 28.906 30.300 0.132 0.000 1.307 124 R HN 0.229 8.569 8.270 0.117 0.000 0.477 125 D N 0.000 120.551 120.400 0.251 0.000 6.856 125 D HA 0.000 4.864 4.640 0.373 0.000 0.175 125 D CA 0.000 54.189 54.000 0.315 0.000 0.868 125 D CB 0.000 41.050 40.800 0.417 0.000 0.688 125 D HN 0.000 8.497 8.370 0.212 0.000 0.683