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 1j56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGIVWVVD DDSSIRWVLE RALAGAGLTC TTFENGNEVL AALASKTPDV DATA SEQUENCE LLSDIRMPGM DGLALLKQIK QRHPMLPVII MTAHSDLDAA VSAYQQGAFD DATA SEQUENCE YLPKPFDIDE AVALVERAIS HYQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.460 4.480 -0.033 0.000 0.227 1 M C 0.000 176.276 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 Q N 1.845 121.620 119.800 -0.041 0.000 2.668 2 Q HA 0.377 4.691 4.340 -0.043 0.000 0.298 2 Q C -1.133 174.846 176.000 -0.035 0.000 1.071 2 Q CA -0.640 55.136 55.803 -0.045 0.000 0.789 2 Q CB 1.461 30.162 28.738 -0.062 0.000 1.497 2 Q HN 0.224 8.470 8.270 -0.038 0.000 0.460 3 R N 0.333 120.814 120.500 -0.033 0.000 2.831 3 R HA 0.086 4.414 4.340 -0.020 0.000 0.337 3 R C -0.115 176.172 176.300 -0.021 0.000 1.200 3 R CA -0.302 55.784 56.100 -0.022 0.000 1.088 3 R CB -0.499 29.794 30.300 -0.013 0.000 1.397 3 R HN 0.318 8.564 8.270 -0.039 0.000 0.581 4 G N 1.680 110.462 108.800 -0.032 0.000 2.427 4 G HA2 -0.329 3.662 3.960 -0.042 0.000 0.189 4 G HA3 -0.329 3.618 3.960 -0.022 0.000 0.189 4 G C -2.205 172.681 174.900 -0.023 0.000 0.418 4 G CA 0.584 45.666 45.100 -0.031 0.000 0.950 4 G HN 0.244 8.428 8.290 -0.037 0.084 0.372 5 I N 5.677 126.214 120.570 -0.055 0.000 2.437 5 I HA 0.251 4.590 4.170 0.027 -0.152 0.279 5 I C -1.358 174.714 176.117 -0.075 0.000 1.028 5 I CA -0.841 60.424 61.300 -0.058 0.000 1.142 5 I CB 1.782 39.686 38.000 -0.159 0.000 1.266 5 I HN 0.303 8.745 8.210 -0.080 -0.280 0.461 6 V N 6.797 126.757 119.914 0.075 0.000 2.398 6 V HA 0.783 5.199 4.120 0.053 -0.264 0.286 6 V C -2.013 174.339 176.094 0.430 0.000 1.026 6 V CA -2.467 59.916 62.300 0.140 0.000 0.868 6 V CB 3.137 35.022 31.823 0.102 0.000 0.982 6 V HN 0.152 8.311 8.190 0.114 0.099 0.443 7 W N 8.262 129.631 121.300 0.116 0.000 2.532 7 W HA 0.655 5.623 4.660 0.212 -0.181 0.321 7 W C -1.476 175.174 176.519 0.219 0.000 1.037 7 W CA -3.460 54.019 57.345 0.224 0.000 1.220 7 W CB 1.963 31.611 29.460 0.313 0.000 1.361 7 W HN 0.830 9.198 8.180 0.313 0.000 0.468 8 V N 1.509 121.658 119.914 0.392 0.000 2.960 8 V HA 0.612 5.070 4.120 0.266 -0.179 0.315 8 V C -1.325 174.908 176.094 0.231 0.000 1.087 8 V CA -3.050 59.412 62.300 0.270 0.000 0.982 8 V CB 3.149 35.115 31.823 0.239 0.000 1.039 8 V HN 1.235 9.496 8.190 0.310 0.115 0.437 9 V N -1.672 118.303 119.914 0.102 0.000 2.555 9 V HA 0.293 4.602 4.120 0.109 -0.124 0.283 9 V C -1.967 174.093 176.094 -0.057 0.000 1.020 9 V CA -0.794 61.550 62.300 0.074 0.000 0.883 9 V CB 1.701 33.591 31.823 0.111 0.000 1.030 9 V HN 0.617 8.820 8.190 0.022 0.000 0.448 10 D N 4.676 125.037 120.400 -0.066 0.000 2.219 10 D HA 0.262 4.856 4.640 -0.078 0.000 0.191 10 D C -0.419 175.850 176.300 -0.052 0.000 1.272 10 D CA 0.196 54.132 54.000 -0.106 0.000 0.873 10 D CB 2.213 42.852 40.800 -0.268 0.000 1.730 10 D HN 0.069 8.425 8.370 -0.023 0.000 0.519 11 D N 7.029 127.415 120.400 -0.024 0.000 3.737 11 D HA -0.619 4.018 4.640 -0.004 0.000 0.202 11 D C 0.217 176.516 176.300 -0.002 0.000 1.425 11 D CA 3.097 57.093 54.000 -0.007 0.000 2.310 11 D CB -0.066 40.735 40.800 0.002 0.000 1.268 11 D HN 0.574 8.930 8.370 -0.022 0.000 0.410 12 D N -2.042 118.359 120.400 0.000 0.000 4.881 12 D HA -0.403 4.229 4.640 -0.014 0.000 0.143 12 D C 0.492 176.802 176.300 0.017 0.000 0.667 12 D CA 1.908 55.904 54.000 -0.006 0.000 1.397 12 D CB -1.081 39.704 40.800 -0.024 0.000 0.889 12 D HN 0.248 8.512 8.370 -0.001 0.105 0.544 13 S N 1.410 117.117 115.700 0.011 0.000 2.390 13 S HA -0.572 3.921 4.470 0.037 0.000 0.234 13 S C 1.817 176.459 174.600 0.069 0.000 1.063 13 S CA 3.367 61.584 58.200 0.029 0.000 1.108 13 S CB -0.161 63.038 63.200 -0.002 0.000 0.975 13 S HN 0.076 8.383 8.310 -0.004 0.000 0.442 14 S N 0.250 115.982 115.700 0.054 0.000 2.325 14 S HA -0.156 4.357 4.470 0.073 0.000 0.214 14 S C 1.963 176.653 174.600 0.150 0.000 1.031 14 S CA 3.235 61.484 58.200 0.081 0.000 0.972 14 S CB -0.116 63.111 63.200 0.045 0.000 0.908 14 S HN 0.095 8.755 8.310 0.031 -0.332 0.453 15 I N 1.418 122.057 120.570 0.115 0.000 2.208 15 I HA -0.412 3.864 4.170 0.177 0.000 0.245 15 I C 1.878 178.089 176.117 0.157 0.000 1.097 15 I CA 2.441 63.827 61.300 0.144 0.000 1.363 15 I CB -0.892 37.164 38.000 0.093 0.000 1.051 15 I HN -0.792 7.627 8.210 0.075 -0.163 0.413 16 R N 0.092 120.664 120.500 0.119 0.000 2.096 16 R HA -0.392 3.989 4.340 0.068 0.000 0.229 16 R C 1.812 178.188 176.300 0.127 0.000 1.134 16 R CA 4.083 60.237 56.100 0.090 0.000 0.917 16 R CB -0.200 30.123 30.300 0.037 0.000 0.832 16 R HN 0.689 8.883 8.270 0.094 0.131 0.430 17 W N -0.273 121.024 121.300 -0.005 0.000 2.290 17 W HA -0.418 4.236 4.660 -0.011 0.000 0.318 17 W C 2.292 178.817 176.519 0.010 0.000 1.248 17 W CA 3.757 61.100 57.345 -0.003 0.000 1.263 17 W CB -0.081 29.377 29.460 -0.004 0.000 1.147 17 W HN -0.567 7.795 8.180 0.303 0.000 0.494 18 V N -2.441 117.608 119.914 0.225 0.000 2.307 18 V HA -0.596 3.422 4.120 -0.170 0.000 0.245 18 V C 2.063 178.114 176.094 -0.071 0.000 1.045 18 V CA 4.035 66.359 62.300 0.040 0.000 1.024 18 V CB -0.494 31.448 31.823 0.199 0.000 0.651 18 V HN -0.823 7.600 8.190 0.394 0.003 0.449 19 L N 0.147 121.381 121.223 0.018 0.000 2.044 19 L HA -0.246 4.090 4.340 -0.006 0.000 0.205 19 L C 1.659 178.503 176.870 -0.044 0.000 1.075 19 L CA 2.733 57.581 54.840 0.013 0.000 0.747 19 L CB -0.564 41.559 42.059 0.107 0.000 0.903 19 L HN 0.179 8.399 8.230 0.087 0.063 0.435 20 E N -0.944 119.221 120.200 -0.058 0.000 2.118 20 E HA -0.471 3.853 4.350 -0.044 0.000 0.195 20 E C 2.516 179.025 176.600 -0.151 0.000 0.992 20 E CA 3.071 59.420 56.400 -0.084 0.000 0.804 20 E CB -0.471 29.181 29.700 -0.079 0.000 0.741 20 E HN 0.921 9.127 8.360 -0.028 0.137 0.458 21 R N -1.492 118.843 120.500 -0.274 0.000 2.062 21 R HA -0.145 4.035 4.340 -0.267 0.000 0.226 21 R C 2.376 178.542 176.300 -0.223 0.000 1.125 21 R CA 1.658 57.559 56.100 -0.332 0.000 0.966 21 R CB -0.551 29.362 30.300 -0.645 0.000 0.861 21 R HN -0.489 7.577 8.270 -0.323 0.011 0.433 22 A N 0.348 123.050 122.820 -0.196 0.000 1.855 22 A HA -0.148 4.095 4.320 -0.127 0.000 0.215 22 A C 2.431 179.963 177.584 -0.087 0.000 1.191 22 A CA 2.863 54.824 52.037 -0.126 0.000 0.613 22 A CB -0.683 18.257 19.000 -0.101 0.000 0.829 22 A HN -0.093 7.924 8.150 -0.222 0.000 0.442 23 L N -2.343 118.838 121.223 -0.069 0.000 2.042 23 L HA -0.282 4.032 4.340 -0.044 0.000 0.210 23 L C 2.601 179.446 176.870 -0.042 0.000 1.076 23 L CA 2.616 57.429 54.840 -0.044 0.000 0.749 23 L CB -1.184 40.865 42.059 -0.017 0.000 0.893 23 L HN 0.323 8.402 8.230 -0.071 0.108 0.432 24 A N -2.662 120.127 122.820 -0.053 0.000 1.978 24 A HA -0.158 4.379 4.320 -0.028 -0.235 0.220 24 A C 2.791 180.348 177.584 -0.046 0.000 1.170 24 A CA 2.590 54.599 52.037 -0.046 0.000 0.636 24 A CB -0.636 18.328 19.000 -0.060 0.000 0.810 24 A HN -0.525 7.584 8.150 -0.068 0.000 0.448 25 G N -1.841 106.924 108.800 -0.058 0.000 2.442 25 G HA2 -0.249 3.682 3.960 -0.047 0.000 0.219 25 G HA3 -0.249 3.677 3.960 -0.055 0.000 0.219 25 G C 0.156 175.033 174.900 -0.037 0.000 1.141 25 G CA 1.086 46.156 45.100 -0.050 0.000 0.763 25 G HN -0.368 7.756 8.290 -0.072 0.123 0.554 26 A N -0.491 122.307 122.820 -0.036 0.000 2.119 26 A HA -0.025 4.278 4.320 -0.027 0.000 0.217 26 A C 0.092 177.662 177.584 -0.024 0.000 1.153 26 A CA 0.222 52.242 52.037 -0.029 0.000 0.692 26 A CB 0.655 19.637 19.000 -0.030 0.000 0.799 26 A HN -0.568 7.449 8.150 -0.041 0.109 0.458 27 G N -2.869 105.917 108.800 -0.023 0.000 2.455 27 G HA2 -0.254 3.695 3.960 -0.018 0.000 0.169 27 G HA3 -0.254 3.695 3.960 -0.017 0.000 0.169 27 G C -2.029 172.862 174.900 -0.014 0.000 1.074 27 G CA -0.401 44.688 45.100 -0.018 0.000 0.796 27 G HN -0.425 7.678 8.290 -0.027 0.171 0.489 28 L N -2.057 119.159 121.223 -0.011 0.000 2.434 28 L HA 0.341 4.922 4.340 -0.002 -0.243 0.260 28 L C -1.084 175.796 176.870 0.016 0.000 0.983 28 L CA -0.463 54.377 54.840 -0.000 0.000 0.820 28 L CB 3.426 45.483 42.059 -0.003 0.000 1.361 28 L HN -0.768 7.453 8.230 -0.015 0.000 0.410 29 T N 4.907 119.484 114.554 0.038 0.000 2.776 29 T HA 0.117 4.494 4.350 0.046 0.000 0.292 29 T C -1.265 173.511 174.700 0.126 0.000 0.921 29 T CA 1.241 63.385 62.100 0.072 0.000 1.038 29 T CB -0.291 68.636 68.868 0.097 0.000 0.910 29 T HN 0.916 9.067 8.240 0.031 0.107 0.536 30 C N 9.168 128.521 119.300 0.087 0.000 2.330 30 C HA 0.660 5.508 4.460 0.189 -0.275 0.344 30 C C -0.463 174.562 174.990 0.059 0.000 1.273 30 C CA -1.961 57.122 59.018 0.109 0.000 1.879 30 C CB 1.531 29.302 27.740 0.052 0.000 2.376 30 C HN 0.480 8.735 8.230 0.043 0.000 0.534 31 T N 8.308 122.895 114.554 0.055 0.000 2.900 31 T HA 0.364 4.583 4.350 -0.219 0.000 0.303 31 T C -1.949 172.536 174.700 -0.357 0.000 1.142 31 T CA -1.292 60.661 62.100 -0.244 0.000 1.007 31 T CB 1.703 70.280 68.868 -0.485 0.000 1.156 31 T HN 0.803 9.170 8.240 0.211 0.000 0.490 32 T N 0.608 114.829 114.554 -0.555 0.000 2.926 32 T HA 1.185 5.626 4.350 -0.180 -0.199 0.289 32 T C -1.362 172.815 174.700 -0.871 0.000 1.054 32 T CA -2.881 58.955 62.100 -0.440 0.000 1.015 32 T CB 2.728 71.498 68.868 -0.164 0.000 1.167 32 T HN 0.094 8.004 8.240 -0.550 0.000 0.526 33 F N -2.626 117.258 119.950 -0.110 0.000 2.726 33 F HA 0.422 4.963 4.527 -0.119 -0.085 0.324 33 F C 0.960 176.722 175.800 -0.063 0.000 1.140 33 F CA -1.528 56.407 58.000 -0.107 0.000 0.964 33 F CB 3.821 42.747 39.000 -0.123 0.000 1.399 33 F HN -0.545 7.813 8.300 0.097 0.000 0.491 34 E N -0.037 120.257 120.200 0.157 0.000 2.026 34 E HA -0.470 3.906 4.350 0.043 0.000 0.206 34 E C 0.228 176.863 176.600 0.058 0.000 1.028 34 E CA 3.081 59.525 56.400 0.073 0.000 0.845 34 E CB 0.041 29.774 29.700 0.055 0.000 0.772 34 E HN 0.058 8.759 8.360 0.199 -0.222 0.462 35 N N -6.575 112.160 118.700 0.060 0.000 2.065 35 N HA 0.048 4.802 4.740 0.024 0.000 0.266 35 N C -0.584 174.941 175.510 0.026 0.000 1.109 35 N CA 0.525 53.594 53.050 0.033 0.000 0.763 35 N CB 3.400 41.899 38.487 0.020 0.000 1.660 35 N HN -0.375 8.046 8.380 0.068 0.000 0.603 36 G N -1.299 107.510 108.800 0.015 0.000 4.062 36 G HA2 -0.045 3.903 3.960 -0.021 0.000 0.171 36 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.171 36 G C -0.214 174.661 174.900 -0.041 0.000 0.858 36 G CA 1.479 46.571 45.100 -0.013 0.000 0.924 36 G HN 0.696 9.529 8.290 0.019 -0.532 0.359 37 N N 1.963 120.651 118.700 -0.021 0.000 2.084 37 N HA -0.298 4.430 4.740 -0.020 0.000 0.190 37 N C 1.138 176.617 175.510 -0.051 0.000 1.030 37 N CA 4.065 57.101 53.050 -0.023 0.000 0.849 37 N CB 0.231 38.715 38.487 -0.005 0.000 1.012 37 N HN -0.128 8.334 8.380 -0.004 -0.084 0.423 38 E N -0.352 119.819 120.200 -0.047 0.000 2.086 38 E HA -0.369 3.972 4.350 -0.015 0.000 0.200 38 E C 2.041 178.477 176.600 -0.274 0.000 1.012 38 E CA 3.063 59.430 56.400 -0.055 0.000 0.812 38 E CB -0.096 29.657 29.700 0.090 0.000 0.743 38 E HN -0.481 8.194 8.360 -0.013 -0.323 0.453 39 V N -1.039 118.541 119.914 -0.556 0.000 2.332 39 V HA -0.439 2.738 4.120 -1.571 0.000 0.248 39 V C 1.829 177.793 176.094 -0.217 0.000 1.055 39 V CA 4.472 66.278 62.300 -0.823 0.000 1.038 39 V CB -0.366 31.083 31.823 -0.623 0.000 0.651 39 V HN -0.006 7.947 8.190 -0.389 0.004 0.450 40 L N -3.798 117.386 121.223 -0.065 0.000 2.187 40 L HA -0.233 4.254 4.340 0.245 0.000 0.213 40 L C 1.798 178.711 176.870 0.071 0.000 1.100 40 L CA 2.452 57.338 54.840 0.077 0.000 0.765 40 L CB -1.245 40.829 42.059 0.024 0.000 0.904 40 L HN -0.736 7.335 8.230 -0.102 0.097 0.437 41 A N -0.956 121.867 122.820 0.005 0.000 1.871 41 A HA -0.121 4.226 4.320 0.045 0.000 0.211 41 A C 2.233 179.849 177.584 0.054 0.000 1.207 41 A CA 2.321 54.375 52.037 0.028 0.000 0.620 41 A CB -0.867 18.140 19.000 0.012 0.000 0.860 41 A HN -0.263 7.684 8.150 -0.054 0.171 0.450 42 A N -0.063 122.764 122.820 0.013 0.000 1.902 42 A HA -0.254 4.130 4.320 0.108 0.000 0.217 42 A C 2.219 179.957 177.584 0.257 0.000 1.181 42 A CA 2.721 54.810 52.037 0.087 0.000 0.623 42 A CB -0.633 18.350 19.000 -0.028 0.000 0.818 42 A HN 0.285 8.389 8.150 -0.078 0.000 0.443 43 L N -2.061 119.325 121.223 0.271 0.000 2.187 43 L HA -0.232 4.513 4.340 0.271 -0.243 0.213 43 L C 2.818 179.758 176.870 0.117 0.000 1.100 43 L CA 2.339 57.292 54.840 0.190 0.000 0.765 43 L CB -0.463 41.550 42.059 -0.077 0.000 0.904 43 L HN 0.723 8.915 8.230 0.136 0.121 0.437 44 A N -1.571 121.350 122.820 0.168 0.000 2.076 44 A HA -0.205 4.217 4.320 0.170 0.000 0.220 44 A C 0.717 178.361 177.584 0.100 0.000 1.160 44 A CA 2.165 54.286 52.037 0.139 0.000 0.653 44 A CB -0.220 18.845 19.000 0.107 0.000 0.801 44 A HN -0.277 7.813 8.150 0.165 0.159 0.455 45 S N -4.099 111.669 115.700 0.113 0.000 2.754 45 S HA 0.095 4.606 4.470 0.068 0.000 0.247 45 S C -1.582 173.079 174.600 0.101 0.000 1.031 45 S CA 0.201 58.458 58.200 0.095 0.000 1.014 45 S CB 0.792 64.049 63.200 0.096 0.000 0.918 45 S HN -0.470 7.779 8.310 0.150 0.151 0.519 46 K N 0.401 120.845 120.400 0.072 0.000 2.707 46 K HA 0.044 4.340 4.320 -0.039 0.000 0.275 46 K C -2.401 174.049 176.600 -0.249 0.000 1.060 46 K CA 0.933 57.214 56.287 -0.011 0.000 0.969 46 K CB 2.727 35.314 32.500 0.145 0.000 1.379 46 K HN -0.266 7.850 8.250 0.057 0.168 0.409 47 T N 6.779 121.139 114.554 -0.323 0.000 2.772 47 T HA 0.386 4.380 4.350 -0.594 0.000 0.288 47 T C -1.996 172.378 174.700 -0.543 0.000 0.994 47 T CA -2.634 59.191 62.100 -0.459 0.000 0.951 47 T CB 0.629 69.324 68.868 -0.287 0.000 0.933 47 T HN 0.075 8.182 8.240 -0.221 0.000 0.447 48 P HA 0.244 4.292 4.420 -0.621 0.000 0.281 48 P C -1.055 176.028 177.300 -0.362 0.000 1.249 48 P CA -1.093 61.581 63.100 -0.710 0.000 0.810 48 P CB 1.172 32.198 31.700 -1.123 0.000 1.008 49 D N -0.358 119.894 120.400 -0.245 0.000 2.178 49 D HA -0.199 4.356 4.640 -0.142 0.000 0.201 49 D C -0.209 176.036 176.300 -0.091 0.000 0.980 49 D CA 2.662 56.576 54.000 -0.143 0.000 0.842 49 D CB 0.822 41.560 40.800 -0.104 0.000 0.948 49 D HN 0.020 8.241 8.370 -0.249 0.000 0.472 50 V N -4.364 115.489 119.914 -0.101 0.000 2.932 50 V HA 0.298 4.503 4.120 -0.033 -0.105 0.307 50 V C -3.120 172.974 176.094 -0.000 0.000 1.147 50 V CA -1.857 60.413 62.300 -0.051 0.000 0.951 50 V CB 3.373 35.153 31.823 -0.072 0.000 1.031 50 V HN -0.515 7.566 8.190 -0.141 0.024 0.426 51 L N 7.363 128.617 121.223 0.051 0.000 2.422 51 L HA 1.067 5.746 4.340 0.214 -0.210 0.264 51 L C -2.739 174.224 176.870 0.155 0.000 0.984 51 L CA -1.443 53.481 54.840 0.140 0.000 0.819 51 L CB 4.836 46.966 42.059 0.118 0.000 1.330 51 L HN 0.939 9.194 8.230 0.041 0.000 0.410 52 L N 4.119 125.464 121.223 0.203 0.000 2.386 52 L HA 0.906 5.480 4.340 0.147 -0.146 0.271 52 L C -1.128 175.794 176.870 0.087 0.000 0.993 52 L CA -0.963 53.985 54.840 0.181 0.000 0.819 52 L CB 3.696 45.974 42.059 0.364 0.000 1.294 52 L HN 1.213 9.475 8.230 0.256 0.121 0.414 53 S N 0.852 116.550 115.700 -0.004 0.000 2.546 53 S HA 0.461 5.040 4.470 -0.021 -0.122 0.274 53 S C -1.584 172.957 174.600 -0.100 0.000 1.121 53 S CA -1.284 56.893 58.200 -0.038 0.000 0.887 53 S CB 3.448 66.642 63.200 -0.009 0.000 1.094 53 S HN 0.904 9.092 8.310 -0.022 0.109 0.474 54 D N 4.222 124.570 120.400 -0.086 0.000 2.274 54 D HA -0.095 4.477 4.640 -0.112 0.000 0.256 54 D C -0.283 176.008 176.300 -0.015 0.000 1.274 54 D CA 0.419 54.376 54.000 -0.070 0.000 0.998 54 D CB 1.330 42.103 40.800 -0.045 0.000 1.139 54 D HN 0.033 8.367 8.370 -0.061 0.000 0.540 55 I N -3.047 117.555 120.570 0.052 0.000 2.761 55 I HA 0.147 4.373 4.170 0.094 0.000 0.321 55 I C -2.586 173.700 176.117 0.282 0.000 1.493 55 I CA 0.169 61.544 61.300 0.125 0.000 0.792 55 I CB 0.598 38.632 38.000 0.056 0.000 2.059 55 I HN -0.182 8.069 8.210 0.068 0.000 0.582 56 R N 4.964 125.557 120.500 0.154 0.000 2.837 56 R HA 0.548 5.186 4.340 0.113 -0.231 0.245 56 R C -2.077 174.249 176.300 0.043 0.000 1.712 56 R CA -0.250 55.911 56.100 0.102 0.000 1.539 56 R CB 0.494 30.834 30.300 0.067 0.000 1.490 56 R HN -0.043 8.284 8.270 0.095 0.000 0.667 57 M N 0.085 119.710 119.600 0.041 0.000 1.388 57 M HA 0.134 4.622 4.480 0.013 0.000 0.168 57 M C -2.501 173.812 176.300 0.022 0.000 0.931 57 M CA 1.682 56.995 55.300 0.023 0.000 0.640 57 M CB -0.377 32.235 32.600 0.020 0.000 1.665 57 M HN 0.735 8.939 8.290 0.057 0.121 0.643 58 P HA -0.044 4.386 4.420 0.016 0.000 0.267 58 P C 0.479 177.792 177.300 0.022 0.000 1.195 58 P CA 0.150 63.263 63.100 0.022 0.000 0.773 58 P CB 0.348 32.064 31.700 0.026 0.000 0.837 59 G N -0.146 108.663 108.800 0.014 0.000 2.596 59 G HA2 -0.266 3.699 3.960 0.010 0.000 0.223 59 G HA3 -0.266 3.699 3.960 0.009 0.000 0.223 59 G C 0.348 175.259 174.900 0.017 0.000 1.120 59 G CA 1.760 46.867 45.100 0.012 0.000 0.752 59 G HN 0.392 8.689 8.290 0.011 0.000 0.596 60 M N 1.595 121.209 119.600 0.023 0.000 3.344 60 M HA 0.066 4.561 4.480 0.026 0.000 0.224 60 M C -0.763 175.570 176.300 0.055 0.000 1.164 60 M CA -0.705 54.613 55.300 0.031 0.000 1.135 60 M CB -0.299 32.315 32.600 0.022 0.000 1.228 60 M HN -0.628 7.648 8.290 0.023 0.027 0.586 61 D N 0.542 120.979 120.400 0.062 0.000 4.495 61 D HA -0.491 4.194 4.640 0.075 0.000 0.232 61 D C 0.166 176.537 176.300 0.119 0.000 0.952 61 D CA 3.773 57.835 54.000 0.104 0.000 2.071 61 D CB -0.684 40.221 40.800 0.175 0.000 1.145 61 D HN 0.080 8.412 8.370 0.043 0.063 0.411 62 G N -3.139 105.735 108.800 0.123 0.000 2.472 62 G HA2 0.153 4.160 3.960 0.079 0.000 0.212 62 G HA3 0.153 4.120 3.960 0.118 0.063 0.212 62 G C 0.757 175.711 174.900 0.089 0.000 1.484 62 G CA 0.937 46.098 45.100 0.102 0.000 0.542 62 G HN 0.217 8.548 8.290 0.122 0.033 1.118 63 L N 3.325 124.621 121.223 0.123 0.000 2.211 63 L HA -0.295 4.165 4.340 0.199 0.000 0.216 63 L C 2.255 179.163 176.870 0.062 0.000 1.092 63 L CA 2.865 57.783 54.840 0.131 0.000 0.767 63 L CB -1.383 40.730 42.059 0.090 0.000 0.894 63 L HN -0.154 8.157 8.230 0.135 0.000 0.437 64 A N -1.198 121.648 122.820 0.044 0.000 1.958 64 A HA -0.383 3.945 4.320 0.013 0.000 0.221 64 A C 1.866 179.460 177.584 0.016 0.000 1.178 64 A CA 2.646 54.697 52.037 0.023 0.000 0.642 64 A CB -0.772 18.240 19.000 0.021 0.000 0.816 64 A HN -0.642 7.499 8.150 0.053 0.041 0.453 65 L N -2.921 118.316 121.223 0.024 0.000 2.013 65 L HA -0.454 3.890 4.340 0.008 0.000 0.212 65 L C 2.212 179.091 176.870 0.014 0.000 1.073 65 L CA 2.932 57.781 54.840 0.016 0.000 0.753 65 L CB -0.810 41.259 42.059 0.018 0.000 0.890 65 L HN 0.490 8.614 8.230 0.034 0.127 0.432 66 L N -1.901 119.337 121.223 0.024 0.000 2.042 66 L HA -0.446 3.912 4.340 0.030 0.000 0.210 66 L C 2.171 179.040 176.870 -0.001 0.000 1.076 66 L CA 2.897 57.750 54.840 0.022 0.000 0.749 66 L CB -1.821 40.257 42.059 0.032 0.000 0.893 66 L HN -0.082 8.077 8.230 0.036 0.093 0.432 67 K N -3.554 116.842 120.400 -0.006 0.000 2.152 67 K HA -0.439 3.868 4.320 -0.021 0.000 0.206 67 K C 1.265 177.844 176.600 -0.036 0.000 1.048 67 K CA 2.851 59.127 56.287 -0.019 0.000 0.933 67 K CB -0.087 32.404 32.500 -0.014 0.000 0.721 67 K HN -0.684 7.469 8.250 0.004 0.099 0.447 68 Q N -3.786 115.991 119.800 -0.039 0.000 2.089 68 Q HA -0.143 4.155 4.340 -0.071 0.000 0.195 68 Q C 2.783 178.699 176.000 -0.140 0.000 0.963 68 Q CA 1.638 57.399 55.803 -0.069 0.000 0.834 68 Q CB 0.466 29.177 28.738 -0.045 0.000 0.906 68 Q HN -0.615 7.491 8.270 -0.021 0.150 0.452 69 I N 1.982 122.495 120.570 -0.096 0.000 2.091 69 I HA -0.508 3.497 4.170 -0.275 0.000 0.239 69 I C 1.626 177.611 176.117 -0.220 0.000 1.061 69 I CA 4.479 65.706 61.300 -0.122 0.000 1.317 69 I CB -0.070 37.995 38.000 0.109 0.000 1.031 69 I HN 0.660 8.739 8.210 -0.034 0.111 0.401 70 K N -3.100 117.253 120.400 -0.078 0.000 2.585 70 K HA -0.195 4.412 4.320 -0.012 -0.294 0.194 70 K C 1.472 178.021 176.600 -0.086 0.000 1.037 70 K CA 1.932 58.190 56.287 -0.048 0.000 0.964 70 K CB -0.909 31.584 32.500 -0.012 0.000 0.787 70 K HN -0.066 8.160 8.250 -0.040 0.000 0.488 71 Q N -2.042 117.671 119.800 -0.146 0.000 2.250 71 Q HA -0.101 4.193 4.340 -0.076 0.000 0.200 71 Q C 1.626 177.535 176.000 -0.153 0.000 0.941 71 Q CA 2.010 57.740 55.803 -0.121 0.000 0.872 71 Q CB 0.654 29.329 28.738 -0.105 0.000 0.965 71 Q HN -0.154 7.782 8.270 -0.186 0.222 0.480 72 R N -3.546 116.766 120.500 -0.314 0.000 2.316 72 R HA 0.107 4.382 4.340 -0.108 0.000 0.201 72 R C 0.708 176.939 176.300 -0.115 0.000 0.888 72 R CA 0.497 56.438 56.100 -0.264 0.000 1.041 72 R CB 2.254 32.359 30.300 -0.325 0.000 1.115 72 R HN -0.729 7.255 8.270 -0.477 0.000 0.559 73 H N 0.574 119.644 119.070 -0.000 0.000 2.673 73 H HA 0.545 5.095 4.556 -0.010 0.000 0.293 73 H C -1.249 174.082 175.328 0.004 0.000 1.065 73 H CA -4.122 51.924 56.048 -0.004 0.000 1.236 73 H CB -0.525 29.232 29.762 -0.008 0.000 1.389 73 H HN 0.184 8.021 8.280 -0.563 0.105 0.481 74 P HA -0.226 4.217 4.420 0.039 0.000 0.213 74 P C -0.471 176.872 177.300 0.072 0.000 1.176 74 P CA 2.160 65.294 63.100 0.057 0.000 0.919 74 P CB 0.352 32.076 31.700 0.041 0.000 0.791 75 M N -2.084 117.563 119.600 0.078 0.000 1.949 75 M HA 0.278 5.041 4.480 0.112 -0.215 0.234 75 M C -1.183 175.176 176.300 0.098 0.000 0.855 75 M CA -0.728 54.629 55.300 0.096 0.000 0.800 75 M CB 1.816 34.469 32.600 0.088 0.000 1.697 75 M HN -0.663 7.667 8.290 0.066 0.000 0.357 76 L N 4.103 125.398 121.223 0.119 0.000 2.287 76 L HA 0.611 4.977 4.340 0.044 0.000 0.287 76 L C -2.595 174.352 176.870 0.128 0.000 1.022 76 L CA -3.590 51.304 54.840 0.089 0.000 0.814 76 L CB 3.583 45.687 42.059 0.076 0.000 1.217 76 L HN -0.101 8.210 8.230 0.135 0.000 0.420 77 P HA 0.138 4.907 4.420 0.226 -0.213 0.266 77 P C -1.371 176.006 177.300 0.127 0.000 1.419 77 P CA -0.190 63.015 63.100 0.175 0.000 1.112 77 P CB -0.858 30.947 31.700 0.174 0.000 1.438 78 V N 4.224 124.224 119.914 0.144 0.000 2.394 78 V HA 0.428 4.812 4.120 0.101 -0.204 0.282 78 V C -0.414 175.746 176.094 0.110 0.000 1.031 78 V CA -1.081 61.284 62.300 0.109 0.000 0.881 78 V CB 1.741 33.612 31.823 0.079 0.000 0.982 78 V HN -0.426 7.862 8.190 0.163 0.000 0.451 79 I N 7.537 128.166 120.570 0.099 0.000 2.493 79 I HA 0.540 4.924 4.170 0.063 -0.176 0.298 79 I C -0.842 175.239 176.117 -0.059 0.000 0.998 79 I CA -1.349 60.000 61.300 0.081 0.000 1.137 79 I CB 3.308 41.439 38.000 0.218 0.000 1.310 79 I HN 1.129 9.275 8.210 0.107 0.128 0.445 80 I N 3.817 124.214 120.570 -0.287 0.000 2.607 80 I HA 0.785 5.082 4.170 -0.228 -0.264 0.305 80 I C 1.117 177.152 176.117 -0.136 0.000 0.995 80 I CA -3.491 57.590 61.300 -0.366 0.000 1.148 80 I CB 1.910 39.357 38.000 -0.922 0.000 1.323 80 I HN -0.092 7.896 8.210 -0.369 0.000 0.461 81 M N 0.266 119.807 119.600 -0.099 0.000 2.556 81 M HA 0.076 4.650 4.480 0.155 0.000 0.245 81 M C -0.663 175.652 176.300 0.026 0.000 1.128 81 M CA -0.044 55.252 55.300 -0.007 0.000 1.069 81 M CB -0.539 31.950 32.600 -0.184 0.000 1.469 81 M HN 0.035 8.235 8.290 -0.151 0.000 0.494 82 T N -0.968 113.577 114.554 -0.015 0.000 2.827 82 T HA 0.075 4.536 4.350 0.038 -0.088 0.328 82 T C -2.427 172.252 174.700 -0.035 0.000 1.598 82 T CA -0.170 61.910 62.100 -0.033 0.000 1.043 82 T CB 3.219 72.035 68.868 -0.088 0.000 1.447 82 T HN -0.568 7.578 8.240 -0.065 0.055 0.491 83 A N 1.460 124.228 122.820 -0.086 0.000 3.082 83 A HA 0.298 4.561 4.320 -0.094 0.000 0.328 83 A C -0.558 176.936 177.584 -0.151 0.000 1.089 83 A CA -0.425 51.557 52.037 -0.092 0.000 0.802 83 A CB 0.267 19.269 19.000 0.003 0.000 1.138 83 A HN 0.173 8.282 8.150 -0.067 0.000 0.474 84 H N 1.463 120.570 119.070 0.061 0.000 2.300 84 H HA 0.107 4.681 4.556 0.030 0.000 0.312 84 H C 0.554 175.887 175.328 0.009 0.000 1.057 84 H CA 0.432 56.499 56.048 0.032 0.000 1.380 84 H CB 0.670 30.452 29.762 0.033 0.000 1.424 84 H HN 0.288 7.984 8.280 -0.973 0.000 0.534 85 S N -0.967 114.850 115.700 0.196 0.000 2.806 85 S HA 0.123 4.626 4.470 0.055 0.000 0.315 85 S C -1.910 172.709 174.600 0.030 0.000 1.127 85 S CA -0.998 57.256 58.200 0.090 0.000 0.918 85 S CB 2.340 65.597 63.200 0.094 0.000 1.240 85 S HN -0.442 8.062 8.310 0.323 0.000 0.552 86 D N -0.383 120.021 120.400 0.007 0.000 2.692 86 D HA -0.292 4.335 4.640 -0.021 0.000 0.233 86 D C 0.359 176.614 176.300 -0.076 0.000 1.172 86 D CA 1.008 54.996 54.000 -0.021 0.000 0.636 86 D CB -0.701 40.099 40.800 0.001 0.000 1.028 86 D HN 0.316 8.694 8.370 0.014 0.000 0.419 87 L N -1.387 119.775 121.223 -0.102 0.000 2.189 87 L HA -0.391 3.774 4.340 -0.293 0.000 0.214 87 L C 0.977 177.742 176.870 -0.175 0.000 1.097 87 L CA 3.015 57.744 54.840 -0.184 0.000 0.764 87 L CB -0.296 41.679 42.059 -0.139 0.000 0.900 87 L HN 0.210 8.391 8.230 -0.068 0.008 0.436 88 D N -1.299 119.038 120.400 -0.104 0.000 2.158 88 D HA -0.308 4.287 4.640 -0.075 0.000 0.197 88 D C 2.180 178.416 176.300 -0.108 0.000 0.995 88 D CA 4.062 58.012 54.000 -0.084 0.000 0.846 88 D CB -0.513 40.257 40.800 -0.050 0.000 0.941 88 D HN 0.367 8.661 8.370 -0.079 0.028 0.456 89 A N -1.344 121.410 122.820 -0.110 0.000 2.015 89 A HA -0.025 4.249 4.320 -0.076 0.000 0.219 89 A C 1.344 178.827 177.584 -0.169 0.000 1.163 89 A CA 2.441 54.419 52.037 -0.098 0.000 0.646 89 A CB -0.399 18.573 19.000 -0.047 0.000 0.806 89 A HN -0.211 7.764 8.150 -0.099 0.116 0.448 90 A N -0.693 121.936 122.820 -0.318 0.000 1.873 90 A HA -0.271 3.866 4.320 -0.305 0.000 0.215 90 A C 1.809 178.943 177.584 -0.750 0.000 1.186 90 A CA 2.590 54.276 52.037 -0.585 0.000 0.616 90 A CB -0.603 17.717 19.000 -1.133 0.000 0.823 90 A HN -0.319 7.486 8.150 -0.311 0.157 0.442 91 V N -2.098 117.591 119.914 -0.375 0.000 2.324 91 V HA -0.599 3.595 4.120 0.122 0.000 0.250 91 V C 2.237 178.247 176.094 -0.140 0.000 1.060 91 V CA 4.150 66.376 62.300 -0.124 0.000 1.042 91 V CB -0.488 31.341 31.823 0.009 0.000 0.650 91 V HN -0.323 7.707 8.190 -0.266 0.000 0.450 92 S N -1.603 114.009 115.700 -0.147 0.000 2.423 92 S HA -0.252 4.198 4.470 -0.032 0.000 0.231 92 S C 1.355 175.895 174.600 -0.100 0.000 1.014 92 S CA 3.264 61.416 58.200 -0.082 0.000 0.965 92 S CB -0.640 62.525 63.200 -0.058 0.000 0.785 92 S HN -0.180 8.027 8.310 -0.158 0.008 0.495 93 A N 2.550 125.236 122.820 -0.223 0.000 1.898 93 A HA -0.225 4.059 4.320 -0.060 0.000 0.216 93 A C 2.122 179.658 177.584 -0.080 0.000 1.181 93 A CA 2.581 54.517 52.037 -0.168 0.000 0.620 93 A CB -0.744 18.143 19.000 -0.187 0.000 0.819 93 A HN -0.375 7.416 8.150 -0.329 0.162 0.442 94 Y N -2.296 118.052 120.300 0.080 0.000 2.274 94 Y HA -0.197 4.576 4.550 0.066 -0.183 0.290 94 Y C 2.352 178.281 175.900 0.049 0.000 1.145 94 Y CA 1.147 59.280 58.100 0.056 0.000 1.203 94 Y CB -1.249 37.225 38.460 0.023 0.000 0.984 94 Y HN -0.522 7.308 8.280 -0.749 0.000 0.533 95 Q N -0.978 118.909 119.800 0.144 0.000 2.119 95 Q HA -0.289 4.116 4.340 0.108 0.000 0.201 95 Q C 1.388 177.438 176.000 0.085 0.000 0.972 95 Q CA 2.725 58.586 55.803 0.097 0.000 0.847 95 Q CB -0.054 28.718 28.738 0.056 0.000 0.903 95 Q HN -0.496 7.698 8.270 0.085 0.127 0.433 96 Q N -2.396 117.449 119.800 0.075 0.000 2.212 96 Q HA -0.094 4.284 4.340 0.064 0.000 0.199 96 Q C 0.876 176.942 176.000 0.110 0.000 0.950 96 Q CA 0.775 56.623 55.803 0.074 0.000 0.863 96 Q CB 1.286 30.054 28.738 0.051 0.000 0.944 96 Q HN -0.704 7.508 8.270 0.060 0.095 0.465 97 G N -3.235 105.651 108.800 0.142 0.000 2.542 97 G HA2 -0.205 3.879 3.960 0.206 0.000 0.223 97 G HA3 -0.205 3.868 3.960 0.188 0.000 0.223 97 G C -2.492 172.536 174.900 0.213 0.000 1.041 97 G CA -0.490 44.724 45.100 0.190 0.000 0.928 97 G HN -0.181 8.193 8.290 0.139 0.000 0.558 98 A N -0.582 122.368 122.820 0.217 0.000 2.327 98 A HA 0.452 4.994 4.320 0.217 -0.092 0.283 98 A C -0.584 177.214 177.584 0.356 0.000 1.127 98 A CA -1.602 50.584 52.037 0.248 0.000 0.810 98 A CB 1.522 20.622 19.000 0.167 0.000 1.066 98 A HN -0.280 7.899 8.150 0.202 0.092 0.492 99 F N 4.524 124.552 119.950 0.130 0.000 1.990 99 F HA -0.237 4.275 4.527 -0.026 0.000 0.294 99 F C -0.511 175.362 175.800 0.122 0.000 1.177 99 F CA 2.429 60.461 58.000 0.054 0.000 1.167 99 F CB 0.606 39.605 39.000 -0.002 0.000 0.971 99 F HN -0.080 8.518 8.300 0.374 -0.074 0.483 100 D N -7.437 113.018 120.400 0.092 0.000 2.713 100 D HA 0.027 4.845 4.640 0.296 0.000 0.306 100 D C -2.383 174.060 176.300 0.238 0.000 1.299 100 D CA -0.639 53.407 54.000 0.077 0.000 0.823 100 D CB 2.689 43.261 40.800 -0.380 0.000 1.353 100 D HN -0.522 8.025 8.370 0.295 0.000 0.447 101 Y N -1.363 119.016 120.300 0.132 0.000 2.402 101 Y HA 0.136 4.758 4.550 0.120 0.000 0.332 101 Y C -0.359 175.580 175.900 0.064 0.000 0.960 101 Y CA -0.452 57.715 58.100 0.111 0.000 1.228 101 Y CB 1.078 39.606 38.460 0.113 0.000 1.120 101 Y HN 0.165 8.642 8.280 0.327 0.000 0.491 102 L N 6.600 127.904 121.223 0.135 0.000 2.360 102 L HA 0.570 4.975 4.340 0.107 0.000 0.271 102 L C -2.248 174.702 176.870 0.133 0.000 1.057 102 L CA -3.597 51.320 54.840 0.129 0.000 0.803 102 L CB 3.463 45.609 42.059 0.145 0.000 1.207 102 L HN 0.401 8.674 8.230 0.070 0.000 0.445 103 P HA 0.045 4.522 4.420 0.095 0.000 0.273 103 P C -0.365 177.014 177.300 0.131 0.000 1.250 103 P CA -0.647 62.516 63.100 0.106 0.000 0.793 103 P CB 0.963 32.713 31.700 0.085 0.000 1.011 104 K N 0.035 120.503 120.400 0.114 0.000 2.127 104 K HA -0.287 4.225 4.320 0.102 -0.130 0.212 104 K C -1.680 175.023 176.600 0.171 0.000 1.050 104 K CA 1.879 58.238 56.287 0.120 0.000 0.929 104 K CB -1.832 30.728 32.500 0.100 0.000 0.715 104 K HN -0.046 8.264 8.250 0.100 0.000 0.457 105 P HA -0.145 4.358 4.420 0.139 0.000 0.257 105 P C -1.422 176.028 177.300 0.250 0.000 1.162 105 P CA 0.918 64.111 63.100 0.155 0.000 0.762 105 P CB 0.085 31.844 31.700 0.098 0.000 0.753 106 F N 4.091 124.064 119.950 0.039 0.000 1.832 106 F HA -0.075 4.474 4.527 0.038 0.000 0.236 106 F C 0.023 175.847 175.800 0.039 0.000 1.180 106 F CA 1.306 59.330 58.000 0.039 0.000 1.297 106 F CB 2.493 41.518 39.000 0.042 0.000 1.748 106 F HN -0.250 8.199 8.300 0.249 0.000 0.453 107 D N 0.754 121.317 120.400 0.272 0.000 3.812 107 D HA -0.550 4.214 4.640 0.207 0.000 0.480 107 D C -0.137 176.200 176.300 0.062 0.000 0.535 107 D CA 2.826 56.923 54.000 0.161 0.000 1.173 107 D CB -1.378 39.486 40.800 0.107 0.000 0.308 107 D HN 0.135 8.720 8.370 0.359 0.000 0.237 108 I N -0.755 119.807 120.570 -0.013 0.000 3.859 108 I HA 0.098 4.208 4.170 -0.100 0.000 0.266 108 I C 1.164 177.223 176.117 -0.098 0.000 1.132 108 I CA 0.956 62.217 61.300 -0.065 0.000 1.361 108 I CB 1.914 39.897 38.000 -0.029 0.000 1.690 108 I HN -0.390 7.822 8.210 0.002 0.000 0.424 109 D N 1.612 121.979 120.400 -0.056 0.000 2.127 109 D HA -0.384 4.227 4.640 -0.049 0.000 0.190 109 D C 2.405 178.656 176.300 -0.081 0.000 1.000 109 D CA 4.636 58.605 54.000 -0.052 0.000 0.839 109 D CB -0.232 40.554 40.800 -0.023 0.000 0.955 109 D HN -0.071 8.361 8.370 -0.028 -0.079 0.446 110 E N -1.190 118.955 120.200 -0.092 0.000 2.028 110 E HA -0.303 4.003 4.350 -0.073 0.000 0.191 110 E C 2.199 178.652 176.600 -0.246 0.000 0.988 110 E CA 2.663 58.994 56.400 -0.115 0.000 0.799 110 E CB 0.084 29.745 29.700 -0.064 0.000 0.755 110 E HN -0.502 7.817 8.360 -0.068 0.000 0.447 111 A N -0.134 122.399 122.820 -0.479 0.000 1.873 111 A HA -0.331 3.328 4.320 -1.100 0.000 0.218 111 A C 2.215 179.556 177.584 -0.405 0.000 1.193 111 A CA 3.251 54.777 52.037 -0.852 0.000 0.629 111 A CB -0.484 17.746 19.000 -1.284 0.000 0.826 111 A HN 0.026 7.840 8.150 -0.411 0.089 0.447 112 V N -0.984 118.779 119.914 -0.252 0.000 2.323 112 V HA -0.401 3.636 4.120 -0.138 0.000 0.244 112 V C 1.930 177.961 176.094 -0.106 0.000 1.041 112 V CA 2.720 64.933 62.300 -0.145 0.000 1.025 112 V CB -0.996 30.766 31.823 -0.101 0.000 0.656 112 V HN 0.639 8.552 8.190 -0.244 0.131 0.451 113 A N -1.386 121.379 122.820 -0.091 0.000 2.084 113 A HA -0.286 4.011 4.320 -0.038 0.000 0.221 113 A C 0.973 178.536 177.584 -0.035 0.000 1.161 113 A CA 2.751 54.757 52.037 -0.051 0.000 0.653 113 A CB -0.539 18.437 19.000 -0.040 0.000 0.802 113 A HN -0.137 7.847 8.150 -0.105 0.103 0.457 114 L N -3.452 117.739 121.223 -0.054 0.000 2.269 114 L HA -0.006 4.374 4.340 0.066 0.000 0.200 114 L C 1.515 178.350 176.870 -0.058 0.000 1.069 114 L CA 2.493 57.340 54.840 0.012 0.000 0.804 114 L CB 0.447 42.530 42.059 0.040 0.000 0.987 114 L HN -0.765 7.243 8.230 -0.105 0.159 0.468 115 V N 0.653 120.496 119.914 -0.118 0.000 2.324 115 V HA -0.581 3.393 4.120 -0.244 0.000 0.250 115 V C 1.726 177.719 176.094 -0.168 0.000 1.060 115 V CA 4.236 66.436 62.300 -0.167 0.000 1.042 115 V CB -0.513 31.245 31.823 -0.108 0.000 0.650 115 V HN -0.019 8.096 8.190 -0.126 0.000 0.450 116 E N -1.693 118.447 120.200 -0.100 0.000 2.012 116 E HA -0.420 3.895 4.350 -0.059 0.000 0.197 116 E C 2.065 178.639 176.600 -0.043 0.000 1.007 116 E CA 3.849 60.213 56.400 -0.060 0.000 0.816 116 E CB -0.419 29.262 29.700 -0.032 0.000 0.762 116 E HN 0.109 8.409 8.360 -0.087 0.008 0.451 117 R N -1.479 119.015 120.500 -0.010 0.000 2.139 117 R HA -0.348 4.104 4.340 0.187 0.000 0.243 117 R C 2.383 178.682 176.300 -0.001 0.000 1.145 117 R CA 2.906 59.058 56.100 0.086 0.000 0.976 117 R CB -0.844 29.501 30.300 0.075 0.000 0.866 117 R HN -0.455 7.807 8.270 -0.013 0.000 0.449 118 A N -0.091 122.518 122.820 -0.352 0.000 1.865 118 A HA -0.279 3.264 4.320 -1.295 0.000 0.217 118 A C 1.894 179.273 177.584 -0.342 0.000 1.191 118 A CA 2.944 54.406 52.037 -0.959 0.000 0.623 118 A CB -0.390 17.688 19.000 -1.537 0.000 0.826 118 A HN -0.148 7.704 8.150 -0.317 0.108 0.444 119 I N -3.503 116.964 120.570 -0.173 0.000 2.353 119 I HA -0.501 3.705 4.170 0.060 0.000 0.248 119 I C 1.967 178.124 176.117 0.067 0.000 1.119 119 I CA 3.832 65.126 61.300 -0.009 0.000 1.417 119 I CB -0.042 37.942 38.000 -0.028 0.000 1.078 119 I HN -0.480 7.605 8.210 -0.208 0.000 0.421 120 S N 0.971 116.711 115.700 0.067 0.000 2.370 120 S HA -0.351 4.151 4.470 0.054 0.000 0.226 120 S C 1.252 175.925 174.600 0.121 0.000 1.033 120 S CA 3.192 61.448 58.200 0.094 0.000 1.011 120 S CB -0.027 63.241 63.200 0.113 0.000 0.852 120 S HN 0.412 8.571 8.310 0.031 0.170 0.457 121 H N -2.061 117.030 119.070 0.034 0.000 2.559 121 H HA -0.106 4.481 4.556 0.053 0.000 0.273 121 H C 1.136 176.524 175.328 0.099 0.000 1.000 121 H CA 2.066 58.145 56.048 0.053 0.000 1.195 121 H CB 0.149 29.952 29.762 0.068 0.000 1.368 121 H HN 0.223 8.595 8.280 0.343 0.114 0.592 122 Y N -1.939 118.422 120.300 0.102 0.000 2.558 122 Y HA 0.173 4.765 4.550 0.070 0.000 0.273 122 Y C -0.770 175.138 175.900 0.014 0.000 1.100 122 Y CA -0.020 58.111 58.100 0.051 0.000 1.276 122 Y CB 2.072 40.545 38.460 0.021 0.000 1.196 122 Y HN -0.563 7.662 8.280 0.252 0.206 0.527 123 Q N 0.718 120.610 119.800 0.153 0.000 2.337 123 Q HA -0.031 4.328 4.340 0.032 0.000 0.255 123 Q C -0.822 175.202 176.000 0.039 0.000 0.997 123 Q CA 0.184 56.022 55.803 0.058 0.000 0.925 123 Q CB 0.573 29.328 28.738 0.029 0.000 1.212 123 Q HN 0.106 8.359 8.270 0.158 0.112 0.436 124 E N 0.000 120.215 120.200 0.025 0.000 2.725 124 E HA 0.000 4.354 4.350 0.006 0.000 0.291 124 E CA 0.000 56.407 56.400 0.012 0.000 0.976 124 E CB 0.000 29.712 29.700 0.020 0.000 0.812 124 E HN 0.000 8.372 8.360 0.019 0.000 0.440