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 1j0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE YFGKLESKLS VIRNLNDQVL FIDQGNRPLF EDMTDSDCRD NAPRTIFIIS DATA SEQUENCE MYKDSQPRGM AVTISVKCEK ISTLSCENKI ISFKEMNPPD NIKDTKSDII DATA SEQUENCE FFQRSVPGHD NKMQFESSSY EGYFLACEKE RDLFKLILKK EDELGDRSIM DATA SEQUENCE FTVQNED 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 Y HA 0.000 4.606 4.550 0.093 0.000 0.201 1 Y C 0.000 176.001 175.900 0.168 0.000 1.272 1 Y CA 0.000 58.160 58.100 0.101 0.000 1.940 1 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 2 F N 2.068 122.185 119.950 0.279 0.000 2.640 2 F HA -0.162 4.444 4.527 0.133 0.000 0.329 2 F C 0.414 176.367 175.800 0.255 0.000 1.224 2 F CA 1.673 59.780 58.000 0.178 0.000 1.373 2 F CB 1.015 40.049 39.000 0.058 0.000 1.129 2 F HN -0.252 8.378 8.300 0.549 0.000 0.610 3 G N 0.037 108.659 108.800 -0.297 0.000 2.673 3 G HA2 0.144 4.137 3.960 0.055 0.000 0.292 3 G HA3 0.144 4.063 3.960 -0.067 0.000 0.292 3 G C -2.625 172.143 174.900 -0.220 0.000 1.450 3 G CA -0.360 44.671 45.100 -0.115 0.000 0.837 3 G HN -0.135 7.446 8.290 -1.181 0.000 0.505 4 K N 2.479 122.771 120.400 -0.179 0.000 2.276 4 K HA 0.053 3.907 4.320 -0.776 0.000 0.283 4 K C -1.015 175.418 176.600 -0.278 0.000 1.044 4 K CA -0.345 55.695 56.287 -0.411 0.000 0.944 4 K CB 1.243 33.522 32.500 -0.368 0.000 1.012 4 K HN -0.205 7.993 8.250 -0.087 0.000 0.472 5 L N 6.806 127.852 121.223 -0.295 0.000 2.185 5 L HA 0.050 4.307 4.340 -0.137 0.000 0.198 5 L C -0.736 176.049 176.870 -0.141 0.000 1.079 5 L CA 1.489 56.227 54.840 -0.170 0.000 0.780 5 L CB 1.727 43.709 42.059 -0.127 0.000 0.955 5 L HN 0.865 8.731 8.230 -0.414 0.115 0.462 6 E N -6.185 113.920 120.200 -0.159 0.000 2.552 6 E HA 0.080 4.364 4.350 -0.109 0.000 0.297 6 E C -2.215 174.320 176.600 -0.107 0.000 1.038 6 E CA -1.125 55.208 56.400 -0.111 0.000 0.856 6 E CB 1.840 31.499 29.700 -0.068 0.000 1.222 6 E HN -0.149 8.086 8.360 -0.207 0.000 0.422 7 S N 3.455 119.103 115.700 -0.087 0.000 2.442 7 S HA 0.426 4.995 4.470 -0.060 -0.135 0.297 7 S C -0.760 173.827 174.600 -0.022 0.000 1.131 7 S CA -0.415 57.749 58.200 -0.059 0.000 1.092 7 S CB 0.771 63.935 63.200 -0.060 0.000 0.998 7 S HN 0.362 8.623 8.310 -0.081 0.000 0.478 8 K N 4.658 125.059 120.400 0.001 0.000 2.579 8 K HA 0.401 4.727 4.320 0.010 0.000 0.284 8 K C -2.063 174.557 176.600 0.034 0.000 0.990 8 K CA -1.232 55.063 56.287 0.014 0.000 0.880 8 K CB 3.138 35.643 32.500 0.010 0.000 1.488 8 K HN 0.613 8.867 8.250 0.008 0.000 0.425 9 L N 1.314 122.557 121.223 0.034 0.000 2.349 9 L HA 0.158 4.533 4.340 0.057 0.000 0.275 9 L C -0.729 176.169 176.870 0.046 0.000 1.115 9 L CA 0.191 55.057 54.840 0.043 0.000 0.820 9 L CB 1.185 43.263 42.059 0.031 0.000 1.135 9 L HN 0.656 8.901 8.230 0.025 0.000 0.445 10 S N 3.318 119.055 115.700 0.061 0.000 2.571 10 S HA 0.462 5.138 4.470 0.053 -0.174 0.284 10 S C -1.515 173.125 174.600 0.068 0.000 1.128 10 S CA -0.702 57.538 58.200 0.067 0.000 0.970 10 S CB 3.010 66.262 63.200 0.086 0.000 1.039 10 S HN -0.158 8.195 8.310 0.072 0.000 0.485 11 V N 4.878 124.828 119.914 0.060 0.000 2.488 11 V HA 0.030 4.170 4.120 0.035 0.000 0.277 11 V C -0.810 175.348 176.094 0.105 0.000 1.046 11 V CA -0.976 61.360 62.300 0.061 0.000 0.986 11 V CB 0.425 32.279 31.823 0.051 0.000 0.989 11 V HN 0.487 8.611 8.190 0.055 0.099 0.475 12 I N 9.308 129.957 120.570 0.131 0.000 2.306 12 I HA 0.438 4.948 4.170 0.216 -0.210 0.288 12 I C -0.908 175.393 176.117 0.306 0.000 1.036 12 I CA -1.133 60.298 61.300 0.219 0.000 1.221 12 I CB 0.104 38.241 38.000 0.229 0.000 1.385 12 I HN 0.510 8.772 8.210 0.087 0.000 0.472 13 R N 6.196 126.860 120.500 0.273 0.000 2.573 13 R HA 0.666 5.368 4.340 0.290 -0.188 0.272 13 R C -0.629 175.810 176.300 0.233 0.000 1.009 13 R CA -1.730 54.516 56.100 0.244 0.000 1.059 13 R CB 2.474 32.849 30.300 0.125 0.000 1.112 13 R HN 0.498 8.802 8.270 0.223 0.100 0.517 14 N N -0.194 118.497 118.700 -0.015 0.000 2.593 14 N HA 0.163 4.806 4.740 -0.161 0.000 0.304 14 N C 1.970 177.319 175.510 -0.267 0.000 1.296 14 N CA -1.623 51.211 53.050 -0.361 0.000 0.950 14 N CB 1.218 39.018 38.487 -1.145 0.000 1.127 14 N HN 0.253 8.623 8.380 -0.003 0.008 0.587 15 L N -0.316 120.676 121.223 -0.386 0.000 2.156 15 L HA -0.078 4.145 4.340 -0.195 0.000 0.208 15 L C 0.763 177.531 176.870 -0.170 0.000 1.095 15 L CA 2.441 57.126 54.840 -0.260 0.000 0.770 15 L CB -0.897 40.982 42.059 -0.299 0.000 0.914 15 L HN 0.471 8.360 8.230 -0.569 0.000 0.439 16 N N -2.193 116.393 118.700 -0.190 0.000 2.314 16 N HA 0.013 4.717 4.740 -0.060 0.000 0.200 16 N C -1.032 174.446 175.510 -0.054 0.000 1.135 16 N CA -0.082 52.916 53.050 -0.088 0.000 0.835 16 N CB -0.225 38.237 38.487 -0.042 0.000 0.989 16 N HN -0.338 7.840 8.380 -0.301 0.021 0.478 17 D N -3.737 116.624 120.400 -0.066 0.000 2.873 17 D HA -0.382 4.255 4.640 -0.005 0.000 0.228 17 D C -2.532 173.779 176.300 0.019 0.000 1.122 17 D CA 1.502 55.494 54.000 -0.014 0.000 0.758 17 D CB -0.931 39.869 40.800 0.000 0.000 1.094 17 D HN -0.659 7.446 8.370 -0.107 0.201 0.434 18 Q N -3.714 116.090 119.800 0.007 0.000 2.282 18 Q HA 0.499 4.999 4.340 0.127 -0.083 0.260 18 Q C -0.758 175.451 176.000 0.348 0.000 0.964 18 Q CA -1.410 54.475 55.803 0.137 0.000 0.880 18 Q CB 2.899 31.722 28.738 0.142 0.000 1.286 18 Q HN -0.407 7.850 8.270 -0.096 -0.044 0.445 19 V N 3.524 123.628 119.914 0.318 0.000 2.546 19 V HA 0.329 4.894 4.120 0.346 -0.237 0.284 19 V C -0.430 175.852 176.094 0.313 0.000 1.050 19 V CA -0.423 62.059 62.300 0.303 0.000 0.981 19 V CB 1.072 32.969 31.823 0.124 0.000 0.990 19 V HN 0.672 8.986 8.190 0.206 0.000 0.474 20 L N 6.673 127.992 121.223 0.160 0.000 2.490 20 L HA 0.064 4.187 4.340 -0.674 -0.187 0.274 20 L C -1.889 175.020 176.870 0.065 0.000 1.201 20 L CA 1.183 55.917 54.840 -0.177 0.000 0.869 20 L CB 0.310 42.316 42.059 -0.088 0.000 1.123 20 L HN 0.055 8.435 8.230 0.251 0.000 0.484 21 F N 3.888 123.819 119.950 -0.032 0.000 2.643 21 F HA 0.253 4.744 4.527 -0.060 0.000 0.314 21 F C -2.282 173.660 175.800 0.236 0.000 1.096 21 F CA -1.110 56.935 58.000 0.076 0.000 0.953 21 F CB 4.533 43.529 39.000 -0.006 0.000 1.345 21 F HN 0.683 8.925 8.300 0.091 0.112 0.468 22 I N 0.266 120.782 120.570 -0.091 0.000 2.648 22 I HA 0.693 5.018 4.170 -0.129 -0.232 0.304 22 I C -0.921 175.135 176.117 -0.101 0.000 1.009 22 I CA -2.415 58.800 61.300 -0.141 0.000 1.114 22 I CB 3.204 41.056 38.000 -0.247 0.000 1.293 22 I HN 0.183 7.920 8.210 -0.788 0.000 0.449 23 D N 3.046 123.383 120.400 -0.105 0.000 2.654 23 D HA 0.406 5.057 4.640 0.019 0.000 0.255 23 D C 0.699 176.948 176.300 -0.085 0.000 1.101 23 D CA -1.786 52.191 54.000 -0.039 0.000 1.116 23 D CB 3.255 44.054 40.800 -0.002 0.000 1.348 23 D HN -0.037 8.223 8.370 -0.184 0.000 0.609 24 Q N -0.910 118.863 119.800 -0.045 0.000 2.297 24 Q HA -0.162 4.144 4.340 -0.056 0.000 0.208 24 Q C 0.092 176.046 176.000 -0.076 0.000 0.981 24 Q CA 2.231 58.003 55.803 -0.052 0.000 0.876 24 Q CB -0.022 28.701 28.738 -0.025 0.000 0.921 24 Q HN 0.356 8.616 8.270 -0.015 0.000 0.446 25 G N -3.799 104.948 108.800 -0.087 0.000 3.448 25 G HA2 0.097 4.008 3.960 -0.082 0.000 0.261 25 G HA3 0.097 4.012 3.960 -0.075 0.000 0.261 25 G C -1.017 173.777 174.900 -0.176 0.000 1.173 25 G CA -0.676 44.364 45.100 -0.099 0.000 0.835 25 G HN -0.209 7.988 8.290 -0.076 0.048 0.534 26 N N -3.437 115.108 118.700 -0.259 0.000 2.696 26 N HA -0.585 3.820 4.740 -0.559 0.000 0.249 26 N C -1.596 173.497 175.510 -0.695 0.000 1.090 26 N CA 0.803 53.546 53.050 -0.511 0.000 0.716 26 N CB -1.965 36.262 38.487 -0.433 0.000 1.020 26 N HN -0.176 7.908 8.380 -0.208 0.171 0.548 27 R N -2.040 118.223 120.500 -0.394 0.000 2.297 27 R HA 0.121 4.315 4.340 -0.243 0.000 0.308 27 R C -1.977 174.183 176.300 -0.233 0.000 1.029 27 R CA -2.937 53.008 56.100 -0.257 0.000 0.929 27 R CB 0.579 30.822 30.300 -0.095 0.000 1.046 27 R HN -0.374 7.701 8.270 -0.277 0.029 0.461 28 P HA 0.241 4.739 4.420 -0.083 -0.128 0.268 28 P C -1.537 175.736 177.300 -0.045 0.000 1.541 28 P CA -0.286 62.780 63.100 -0.057 0.000 1.093 28 P CB -0.476 31.250 31.700 0.044 0.000 1.551 29 L N 2.266 123.483 121.223 -0.010 0.000 2.492 29 L HA 0.321 4.894 4.340 0.130 -0.155 0.263 29 L C -0.717 176.128 176.870 -0.042 0.000 1.062 29 L CA -1.475 53.405 54.840 0.067 0.000 0.817 29 L CB 2.404 44.547 42.059 0.141 0.000 1.441 29 L HN 0.479 8.723 8.230 0.023 0.000 0.493 30 F N -2.042 118.059 119.950 0.253 0.000 2.499 30 F HA 0.490 5.300 4.527 0.220 -0.150 0.333 30 F C -0.551 175.348 175.800 0.164 0.000 1.138 30 F CA -0.636 57.499 58.000 0.225 0.000 0.945 30 F CB 2.775 41.920 39.000 0.242 0.000 1.181 30 F HN 0.159 8.700 8.300 0.400 0.000 0.435 31 E N 2.724 123.094 120.200 0.282 0.000 2.281 31 E HA 0.339 4.764 4.350 0.125 0.000 0.257 31 E C -1.485 175.168 176.600 0.088 0.000 0.971 31 E CA -1.739 54.725 56.400 0.108 0.000 0.839 31 E CB 3.973 33.612 29.700 -0.102 0.000 1.238 31 E HN 0.744 9.275 8.360 0.284 0.000 0.412 32 D N -0.429 119.981 120.400 0.017 0.000 2.177 32 D HA 0.158 4.825 4.640 0.045 0.000 0.247 32 D C -0.478 175.803 176.300 -0.031 0.000 1.063 32 D CA 0.295 54.304 54.000 0.014 0.000 0.867 32 D CB 1.107 41.915 40.800 0.014 0.000 1.168 32 D HN 0.130 8.493 8.370 -0.012 0.000 0.445 33 M N 3.061 122.654 119.600 -0.012 0.000 2.277 33 M HA 0.297 4.749 4.480 -0.046 0.000 0.282 33 M C 0.379 176.674 176.300 -0.007 0.000 1.074 33 M CA -0.181 55.103 55.300 -0.027 0.000 0.954 33 M CB 3.376 35.958 32.600 -0.031 0.000 1.672 33 M HN 0.487 8.784 8.290 0.012 0.000 0.471 34 T N 1.736 116.283 114.554 -0.012 0.000 2.732 34 T HA -0.177 4.174 4.350 0.000 0.000 0.261 34 T C -0.202 174.498 174.700 0.000 0.000 1.040 34 T CA 1.766 63.864 62.100 -0.004 0.000 1.145 34 T CB 0.274 69.138 68.868 -0.006 0.000 0.866 34 T HN 0.351 8.579 8.240 -0.020 0.000 0.427 35 D N -1.101 119.297 120.400 -0.003 0.000 3.012 35 D HA -0.321 4.318 4.640 -0.000 0.000 0.222 35 D C -0.201 176.101 176.300 0.003 0.000 1.167 35 D CA 1.181 55.182 54.000 0.001 0.000 0.854 35 D CB -1.025 39.779 40.800 0.007 0.000 1.107 35 D HN 0.333 8.698 8.370 -0.008 0.000 0.421 36 S N -2.194 113.507 115.700 0.002 0.000 2.433 36 S HA -0.137 4.335 4.470 0.004 0.000 0.216 36 S C 0.237 174.838 174.600 0.002 0.000 1.031 36 S CA 2.291 60.492 58.200 0.002 0.000 0.931 36 S CB 0.437 63.638 63.200 0.002 0.000 0.875 36 S HN -0.439 7.827 8.310 -0.001 0.044 0.553 37 D N -0.343 120.057 120.400 0.000 0.000 2.324 37 D HA 0.041 4.681 4.640 0.001 0.000 0.212 37 D C 1.438 177.738 176.300 -0.000 0.000 0.984 37 D CA 1.682 55.682 54.000 0.000 0.000 0.885 37 D CB 0.559 41.358 40.800 -0.001 0.000 0.996 37 D HN 0.011 8.380 8.370 -0.001 0.000 0.505 38 C N -0.363 118.936 119.300 -0.002 0.000 2.500 38 C HA -0.162 4.297 4.460 -0.002 0.000 0.273 38 C C 0.553 175.543 174.990 0.000 0.000 1.428 38 C CA 1.058 60.075 59.018 -0.002 0.000 1.766 38 C CB 0.284 28.020 27.740 -0.007 0.000 1.817 38 C HN 0.204 8.432 8.230 -0.003 0.000 0.543 39 R N -1.779 118.722 120.500 0.001 0.000 2.133 39 R HA -0.316 4.027 4.340 0.004 0.000 0.247 39 R C 0.096 176.399 176.300 0.005 0.000 1.151 39 R CA 1.838 57.940 56.100 0.004 0.000 0.971 39 R CB -0.825 29.478 30.300 0.005 0.000 0.866 39 R HN -0.165 8.047 8.270 0.001 0.059 0.447 40 D N 1.141 121.544 120.400 0.004 0.000 2.422 40 D HA -0.205 4.438 4.640 0.005 0.000 0.263 40 D C -0.658 175.645 176.300 0.005 0.000 1.334 40 D CA 0.929 54.931 54.000 0.004 0.000 1.105 40 D CB -1.035 39.767 40.800 0.004 0.000 1.107 40 D HN -0.501 7.852 8.370 0.003 0.019 0.522 41 N N 2.573 121.277 118.700 0.006 0.000 2.756 41 N HA -0.408 4.338 4.740 0.009 0.000 0.248 41 N C -1.641 173.874 175.510 0.008 0.000 1.062 41 N CA 0.746 53.800 53.050 0.008 0.000 0.696 41 N CB -1.126 37.365 38.487 0.007 0.000 0.946 41 N HN -0.042 8.331 8.380 0.007 0.011 0.548 42 A N -1.343 121.482 122.820 0.008 0.000 2.540 42 A HA 0.005 4.368 4.320 0.005 -0.040 0.239 42 A C -0.266 177.326 177.584 0.014 0.000 1.061 42 A CA -0.860 51.181 52.037 0.007 0.000 0.758 42 A CB -0.097 18.905 19.000 0.005 0.000 0.991 42 A HN -0.630 7.525 8.150 0.008 0.000 0.502 43 P HA -0.208 4.227 4.420 0.025 0.000 0.214 43 P C 0.200 177.527 177.300 0.045 0.000 1.163 43 P CA 0.685 63.800 63.100 0.026 0.000 0.883 43 P CB 0.340 32.053 31.700 0.021 0.000 0.788 44 R N -1.297 119.231 120.500 0.046 0.000 2.756 44 R HA 0.008 4.449 4.340 0.168 0.000 0.264 44 R C -0.756 175.598 176.300 0.090 0.000 1.026 44 R CA 0.890 57.049 56.100 0.099 0.000 1.121 44 R CB 0.836 31.156 30.300 0.033 0.000 0.999 44 R HN -0.002 8.280 8.270 0.020 0.000 0.449 45 T N 1.410 116.040 114.554 0.126 0.000 3.071 45 T HA 0.249 4.614 4.350 0.025 0.000 0.311 45 T C -1.013 173.658 174.700 -0.047 0.000 1.042 45 T CA -0.479 61.643 62.100 0.037 0.000 1.028 45 T CB 1.697 70.578 68.868 0.022 0.000 1.068 45 T HN 0.022 8.402 8.240 0.233 0.000 0.451 46 I N 4.463 124.965 120.570 -0.112 0.000 3.378 46 I HA -0.053 3.756 4.170 -0.602 0.000 0.284 46 I C -0.417 175.513 176.117 -0.312 0.000 1.157 46 I CA -0.251 60.838 61.300 -0.352 0.000 1.193 46 I CB 1.067 38.934 38.000 -0.220 0.000 1.461 46 I HN 0.131 8.308 8.210 -0.054 0.000 0.674 47 F N -0.718 119.240 119.950 0.012 0.000 2.403 47 F HA 0.032 4.554 4.527 -0.009 0.000 0.320 47 F C -0.108 175.706 175.800 0.022 0.000 1.176 47 F CA -0.444 57.558 58.000 0.004 0.000 1.206 47 F CB 0.413 39.414 39.000 0.001 0.000 1.235 47 F HN 0.001 7.677 8.300 -1.041 0.000 0.565 48 I N -0.836 119.868 120.570 0.224 0.000 2.532 48 I HA -0.060 4.174 4.170 0.106 0.000 0.292 48 I C -1.011 175.188 176.117 0.137 0.000 1.014 48 I CA 0.120 61.500 61.300 0.133 0.000 1.340 48 I CB 0.614 38.669 38.000 0.092 0.000 1.422 48 I HN 0.627 8.891 8.210 0.250 0.096 0.528 49 I N 5.098 125.734 120.570 0.110 0.000 2.410 49 I HA 0.577 5.084 4.170 0.148 -0.248 0.286 49 I C -1.106 175.059 176.117 0.080 0.000 1.009 49 I CA -2.582 58.792 61.300 0.123 0.000 1.111 49 I CB 0.411 38.494 38.000 0.139 0.000 1.262 49 I HN 0.490 8.753 8.210 0.088 0.000 0.443 50 S N 7.527 123.276 115.700 0.082 0.000 2.422 50 S HA 0.351 4.784 4.470 -0.062 0.000 0.308 50 S C -0.689 173.890 174.600 -0.035 0.000 1.097 50 S CA -1.525 56.656 58.200 -0.031 0.000 1.099 50 S CB 0.886 64.028 63.200 -0.098 0.000 0.976 50 S HN 0.505 8.896 8.310 0.136 0.000 0.471 51 M N 8.140 127.687 119.600 -0.089 0.000 2.180 51 M HA 0.281 5.005 4.480 0.113 -0.176 0.358 51 M C -0.723 175.459 176.300 -0.197 0.000 1.233 51 M CA 0.149 55.430 55.300 -0.032 0.000 1.114 51 M CB 1.980 34.571 32.600 -0.015 0.000 1.594 51 M HN 0.690 8.822 8.290 -0.102 0.097 0.467 52 Y N 3.389 123.651 120.300 -0.063 0.000 2.419 52 Y HA 0.147 4.661 4.550 -0.302 -0.146 0.328 52 Y C -0.331 175.401 175.900 -0.279 0.000 1.162 52 Y CA -0.205 57.727 58.100 -0.280 0.000 1.174 52 Y CB 2.331 40.497 38.460 -0.491 0.000 1.228 52 Y HN 0.496 8.955 8.280 0.298 0.000 0.473 53 K N 2.918 123.181 120.400 -0.229 0.000 2.316 53 K HA -0.017 4.257 4.320 -0.078 0.000 0.289 53 K C -1.339 175.213 176.600 -0.080 0.000 1.070 53 K CA -0.776 55.429 56.287 -0.136 0.000 0.928 53 K CB 0.034 32.460 32.500 -0.123 0.000 1.039 53 K HN 0.570 8.501 8.250 -0.333 0.119 0.480 54 D N 2.654 123.062 120.400 0.013 0.000 2.896 54 D HA 0.222 4.945 4.640 0.139 0.000 0.241 54 D C -0.205 176.117 176.300 0.037 0.000 1.188 54 D CA -1.133 52.919 54.000 0.086 0.000 0.879 54 D CB 2.968 43.843 40.800 0.126 0.000 1.553 54 D HN -0.121 8.245 8.370 -0.005 0.000 0.515 55 S N 1.522 117.251 115.700 0.048 0.000 3.266 55 S HA 0.080 4.560 4.470 0.017 0.000 0.209 55 S C 0.099 174.718 174.600 0.033 0.000 1.409 55 S CA -0.113 58.105 58.200 0.030 0.000 1.179 55 S CB -0.752 62.465 63.200 0.029 0.000 1.218 55 S HN 0.265 8.620 8.310 0.075 0.000 0.514 56 Q N 2.343 122.156 119.800 0.021 0.000 2.257 56 Q HA 0.269 4.636 4.340 0.045 0.000 0.262 56 Q C -1.243 174.771 176.000 0.023 0.000 0.997 56 Q CA -2.319 53.501 55.803 0.028 0.000 0.873 56 Q CB 0.387 29.135 28.738 0.017 0.000 1.312 56 Q HN -0.565 7.789 8.270 0.006 -0.080 0.450 57 P HA -0.137 4.301 4.420 0.030 0.000 0.216 57 P C -0.499 176.820 177.300 0.032 0.000 1.150 57 P CA 1.220 64.343 63.100 0.038 0.000 0.837 57 P CB 0.575 32.307 31.700 0.053 0.000 0.786 58 R N -1.768 118.754 120.500 0.037 0.000 2.867 58 R HA 0.175 4.522 4.340 0.011 0.000 0.288 58 R C -2.036 174.273 176.300 0.015 0.000 1.360 58 R CA -0.105 56.012 56.100 0.029 0.000 1.042 58 R CB 0.985 31.316 30.300 0.052 0.000 1.287 58 R HN -0.318 7.970 8.270 0.050 0.013 0.404 59 G N 0.413 109.175 108.800 -0.063 0.000 2.030 59 G HA2 0.045 3.940 3.960 -0.109 0.000 0.309 59 G HA3 0.045 3.810 3.960 -0.325 0.000 0.309 59 G C -2.199 172.533 174.900 -0.279 0.000 1.668 59 G CA 0.444 45.423 45.100 -0.202 0.000 0.926 59 G HN 0.048 8.304 8.290 -0.057 0.000 0.652 60 M N 4.840 124.321 119.600 -0.199 0.000 2.069 60 M HA 0.121 4.541 4.480 -0.101 0.000 0.349 60 M C -1.847 174.396 176.300 -0.095 0.000 1.194 60 M CA -0.479 54.754 55.300 -0.113 0.000 1.081 60 M CB 2.185 34.764 32.600 -0.034 0.000 1.500 60 M HN 0.462 8.671 8.290 -0.135 0.000 0.438 61 A N 7.737 130.513 122.820 -0.073 0.000 2.350 61 A HA 0.848 5.460 4.320 0.082 -0.242 0.293 61 A C -1.175 176.594 177.584 0.308 0.000 1.231 61 A CA -1.274 50.832 52.037 0.116 0.000 0.883 61 A CB 0.380 19.542 19.000 0.271 0.000 1.133 61 A HN 0.244 8.555 8.150 -0.077 -0.207 0.533 62 V N -0.525 119.623 119.914 0.389 0.000 3.158 62 V HA 1.071 5.607 4.120 0.388 -0.182 0.311 62 V C -1.559 174.840 176.094 0.509 0.000 1.181 62 V CA -3.594 58.960 62.300 0.424 0.000 1.054 62 V CB 4.280 36.328 31.823 0.375 0.000 1.085 62 V HN 0.464 8.907 8.190 0.421 0.000 0.446 63 T N -3.864 110.952 114.554 0.437 0.000 3.237 63 T HA 0.295 5.011 4.350 0.611 0.000 0.319 63 T C -0.690 174.167 174.700 0.261 0.000 1.037 63 T CA -0.925 61.422 62.100 0.412 0.000 1.048 63 T CB 2.098 71.185 68.868 0.365 0.000 1.081 63 T HN -0.533 7.915 8.240 0.346 0.000 0.455 64 I N 6.343 127.028 120.570 0.192 0.000 2.428 64 I HA 0.728 5.182 4.170 0.117 -0.213 0.289 64 I C -0.556 175.556 176.117 -0.008 0.000 1.019 64 I CA -0.415 60.916 61.300 0.052 0.000 1.351 64 I CB 1.432 39.361 38.000 -0.119 0.000 1.412 64 I HN 0.779 9.168 8.210 0.298 0.000 0.513 65 S N 4.729 120.456 115.700 0.045 0.000 2.677 65 S HA 0.613 5.228 4.470 -0.047 -0.174 0.283 65 S C -1.332 173.330 174.600 0.104 0.000 1.159 65 S CA -0.991 57.225 58.200 0.027 0.000 1.001 65 S CB 2.691 65.922 63.200 0.052 0.000 1.032 65 S HN 0.666 9.053 8.310 0.129 0.000 0.487 66 V N 3.217 123.160 119.914 0.048 0.000 2.461 66 V HA 0.174 4.575 4.120 0.468 0.000 0.275 66 V C -2.042 174.122 176.094 0.117 0.000 1.047 66 V CA -1.537 60.870 62.300 0.179 0.000 0.955 66 V CB 1.552 33.378 31.823 0.005 0.000 0.988 66 V HN 0.797 8.990 8.190 0.005 0.000 0.471 67 K N 8.199 128.673 120.400 0.124 0.000 2.376 67 K HA 0.281 4.629 4.320 0.046 0.000 0.257 67 K C -1.579 175.041 176.600 0.034 0.000 0.939 67 K CA -0.362 55.961 56.287 0.061 0.000 0.809 67 K CB 1.249 33.782 32.500 0.056 0.000 1.121 67 K HN 0.479 8.836 8.250 0.177 0.000 0.425 68 C N 3.398 122.706 119.300 0.013 0.000 3.431 68 C HA -0.063 4.400 4.460 0.006 0.000 0.186 68 C C 0.349 175.336 174.990 -0.004 0.000 2.557 68 C CA 0.440 59.458 59.018 -0.000 0.000 1.054 68 C CB 0.637 28.365 27.740 -0.021 0.000 1.397 68 C HN 0.410 8.647 8.230 0.013 0.000 0.651 69 E N 0.708 120.898 120.200 -0.015 0.000 2.190 69 E HA -0.033 4.312 4.350 -0.009 0.000 0.191 69 E C -1.394 175.199 176.600 -0.012 0.000 0.978 69 E CA 1.587 57.978 56.400 -0.015 0.000 0.839 69 E CB 0.417 30.102 29.700 -0.025 0.000 0.787 69 E HN -0.034 8.310 8.360 -0.026 0.000 0.473 70 K N -1.879 118.513 120.400 -0.012 0.000 2.582 70 K HA 0.064 4.384 4.320 -0.000 0.000 0.259 70 K C -1.849 174.755 176.600 0.005 0.000 0.973 70 K CA -0.402 55.882 56.287 -0.005 0.000 0.880 70 K CB 1.064 33.558 32.500 -0.010 0.000 1.310 70 K HN -0.380 7.860 8.250 -0.016 0.000 0.443 71 I N 3.591 124.169 120.570 0.015 0.000 2.752 71 I HA -0.144 4.300 4.170 0.035 -0.254 0.286 71 I C -0.225 175.913 176.117 0.036 0.000 1.180 71 I CA 0.611 61.927 61.300 0.027 0.000 1.404 71 I CB 0.019 38.034 38.000 0.025 0.000 1.389 71 I HN 0.251 8.468 8.210 0.012 0.000 0.549 72 S N 8.607 124.343 115.700 0.061 0.000 2.614 72 S HA 0.559 5.214 4.470 0.068 -0.144 0.288 72 S C -1.138 173.507 174.600 0.075 0.000 1.137 72 S CA -1.011 57.254 58.200 0.108 0.000 0.992 72 S CB 2.825 66.153 63.200 0.214 0.000 1.026 72 S HN 0.555 8.902 8.310 0.061 0.000 0.486 73 T N 6.406 120.942 114.554 -0.030 0.000 2.867 73 T HA 0.401 4.822 4.350 -0.135 -0.152 0.282 73 T C -1.521 172.945 174.700 -0.390 0.000 1.000 73 T CA 0.026 62.040 62.100 -0.144 0.000 1.042 73 T CB 1.874 70.703 68.868 -0.065 0.000 0.973 73 T HN 0.824 9.055 8.240 -0.014 0.000 0.465 74 L N 6.188 127.102 121.223 -0.516 0.000 2.418 74 L HA -0.010 3.567 4.340 -1.271 0.000 0.274 74 L C -1.837 174.926 176.870 -0.179 0.000 1.135 74 L CA 0.502 54.950 54.840 -0.653 0.000 0.870 74 L CB 0.640 42.363 42.059 -0.560 0.000 1.154 74 L HN 0.281 8.304 8.230 -0.344 0.000 0.462 75 S N 6.389 121.942 115.700 -0.245 0.000 2.594 75 S HA 0.634 5.083 4.470 -0.291 -0.154 0.296 75 S C -0.910 173.613 174.600 -0.129 0.000 1.124 75 S CA -1.631 56.448 58.200 -0.201 0.000 1.011 75 S CB 2.479 65.564 63.200 -0.192 0.000 1.016 75 S HN 0.907 8.999 8.310 -0.364 0.000 0.485 76 C N 8.007 127.233 119.300 -0.122 0.000 2.200 76 C HA 0.792 5.353 4.460 -0.048 -0.130 0.328 76 C C 1.233 176.161 174.990 -0.103 0.000 1.148 76 C CA -2.919 56.058 59.018 -0.069 0.000 1.624 76 C CB 0.146 27.886 27.740 -0.001 0.000 2.167 76 C HN 0.313 8.411 8.230 -0.221 0.000 0.484 77 E N 6.144 126.290 120.200 -0.089 0.000 1.937 77 E HA -0.465 3.827 4.350 -0.096 0.000 0.210 77 E C -0.364 176.177 176.600 -0.098 0.000 0.961 77 E CA 2.281 58.628 56.400 -0.090 0.000 0.883 77 E CB -0.554 29.104 29.700 -0.070 0.000 0.819 77 E HN -0.231 8.084 8.360 -0.074 0.000 0.560 78 N N -1.806 116.831 118.700 -0.105 0.000 2.426 78 N HA -0.160 4.514 4.740 -0.110 0.000 0.205 78 N C 0.667 176.031 175.510 -0.245 0.000 1.040 78 N CA 1.912 54.881 53.050 -0.136 0.000 0.990 78 N CB 0.934 39.352 38.487 -0.114 0.000 1.215 78 N HN -0.146 8.177 8.380 -0.095 0.000 0.491 79 K N -3.556 116.691 120.400 -0.254 0.000 2.481 79 K HA 0.215 4.223 4.320 -0.519 0.000 0.210 79 K C -0.705 175.796 176.600 -0.166 0.000 1.161 79 K CA -0.119 55.956 56.287 -0.354 0.000 1.023 79 K CB 1.627 33.886 32.500 -0.403 0.000 0.971 79 K HN -0.155 7.989 8.250 -0.176 0.000 0.577 80 I N -1.162 119.346 120.570 -0.102 0.000 2.947 80 I HA 0.065 4.219 4.170 -0.026 0.000 0.314 80 I C -1.528 174.573 176.117 -0.028 0.000 1.028 80 I CA -1.311 59.963 61.300 -0.044 0.000 1.077 80 I CB 2.524 40.507 38.000 -0.029 0.000 1.274 80 I HN -0.986 7.294 8.210 -0.110 -0.136 0.485 81 I N 1.776 122.347 120.570 0.001 0.000 2.392 81 I HA 0.176 4.336 4.170 -0.017 0.000 0.295 81 I C -0.567 175.564 176.117 0.023 0.000 0.985 81 I CA -1.306 59.996 61.300 0.002 0.000 1.221 81 I CB -0.173 37.833 38.000 0.010 0.000 1.366 81 I HN 0.090 8.310 8.210 0.016 0.000 0.467 82 S N 4.136 119.831 115.700 -0.009 0.000 2.540 82 S HA 0.208 4.747 4.470 0.115 0.000 0.275 82 S C -1.693 172.902 174.600 -0.009 0.000 1.123 82 S CA -1.627 56.595 58.200 0.037 0.000 0.907 82 S CB 2.975 66.177 63.200 0.002 0.000 1.081 82 S HN 0.935 9.102 8.310 -0.059 0.107 0.476 83 F N 2.756 122.662 119.950 -0.073 0.000 2.390 83 F HA 0.263 4.888 4.527 -0.090 -0.153 0.361 83 F C 0.292 176.050 175.800 -0.071 0.000 1.124 83 F CA 0.324 58.271 58.000 -0.088 0.000 1.149 83 F CB 0.883 39.812 39.000 -0.117 0.000 1.160 83 F HN 0.749 9.245 8.300 0.326 0.000 0.501 84 K N 6.551 126.951 120.400 0.000 0.000 2.253 84 K HA 0.231 4.558 4.320 0.013 0.000 0.277 84 K C -0.795 175.813 176.600 0.014 0.000 1.053 84 K CA -1.681 54.604 56.287 -0.004 0.000 0.892 84 K CB 0.743 33.213 32.500 -0.051 0.000 1.102 84 K HN 0.663 8.846 8.250 -0.111 0.000 0.469 85 E N 6.349 126.564 120.200 0.024 0.000 2.059 85 E HA -0.071 4.461 4.350 0.036 -0.161 0.262 85 E C -0.735 175.869 176.600 0.007 0.000 1.230 85 E CA 1.444 57.857 56.400 0.021 0.000 0.951 85 E CB -0.515 29.194 29.700 0.014 0.000 1.038 85 E HN 0.391 8.765 8.360 0.022 0.000 0.425 86 M N 1.195 120.799 119.600 0.008 0.000 2.447 86 M HA 0.046 4.529 4.480 0.005 0.000 0.292 86 M C -2.425 173.881 176.300 0.010 0.000 1.083 86 M CA -0.888 54.414 55.300 0.004 0.000 0.907 86 M CB 2.890 35.486 32.600 -0.006 0.000 1.829 86 M HN -0.516 7.783 8.290 0.014 0.000 0.518 87 N N 0.180 118.888 118.700 0.014 0.000 2.453 87 N HA 0.072 4.827 4.740 0.025 0.000 0.253 87 N C -1.825 173.705 175.510 0.033 0.000 1.252 87 N CA -1.006 52.057 53.050 0.022 0.000 0.917 87 N CB -0.042 38.456 38.487 0.018 0.000 1.117 87 N HN -0.016 8.370 8.380 0.011 0.000 0.442 88 P HA 0.064 4.553 4.420 0.114 0.000 0.261 88 P C -2.129 175.224 177.300 0.089 0.000 1.183 88 P CA -0.625 62.527 63.100 0.087 0.000 0.761 88 P CB -0.345 31.398 31.700 0.073 0.000 0.785 89 P HA -0.090 4.372 4.420 0.070 0.000 0.269 89 P C -0.783 176.590 177.300 0.122 0.000 1.217 89 P CA -0.369 62.807 63.100 0.127 0.000 0.783 89 P CB 0.931 32.724 31.700 0.153 0.000 0.898 90 D N -2.659 117.783 120.400 0.071 0.000 2.338 90 D HA -0.024 4.602 4.640 -0.024 0.000 0.208 90 D C -1.331 175.010 176.300 0.069 0.000 0.997 90 D CA 1.771 55.788 54.000 0.028 0.000 0.880 90 D CB 1.092 41.898 40.800 0.009 0.000 0.980 90 D HN 0.436 8.840 8.370 0.057 0.000 0.509 91 N N -4.383 114.379 118.700 0.104 0.000 2.578 91 N HA 0.074 4.920 4.740 0.176 0.000 0.282 91 N C -2.222 173.319 175.510 0.052 0.000 1.119 91 N CA -0.498 52.623 53.050 0.117 0.000 0.948 91 N CB 2.494 41.044 38.487 0.105 0.000 1.546 91 N HN -0.523 7.908 8.380 0.085 0.000 0.525 92 I N 1.729 122.394 120.570 0.158 0.000 2.437 92 I HA 0.196 4.336 4.170 -0.049 0.000 0.298 92 I C -0.321 175.776 176.117 -0.034 0.000 0.984 92 I CA -1.519 59.818 61.300 0.061 0.000 1.214 92 I CB 2.445 40.534 38.000 0.148 0.000 1.365 92 I HN 0.143 8.536 8.210 0.306 0.000 0.469 93 K N 3.315 123.600 120.400 -0.191 0.000 2.031 93 K HA -0.245 3.880 4.320 -0.325 0.000 0.205 93 K C 0.465 177.085 176.600 0.032 0.000 1.049 93 K CA 2.949 59.135 56.287 -0.170 0.000 0.939 93 K CB 0.291 32.684 32.500 -0.179 0.000 0.717 93 K HN 0.308 8.448 8.250 -0.184 0.000 0.438 94 D N -3.557 116.808 120.400 -0.059 0.000 2.313 94 D HA 0.018 4.624 4.640 -0.057 0.000 0.247 94 D C 0.215 176.369 176.300 -0.243 0.000 1.094 94 D CA 0.283 54.215 54.000 -0.114 0.000 0.925 94 D CB 1.649 42.350 40.800 -0.165 0.000 1.188 94 D HN -0.278 8.032 8.370 -0.099 0.000 0.430 95 T N -2.936 111.456 114.554 -0.271 0.000 3.055 95 T HA -0.154 3.789 4.350 -0.678 0.000 0.265 95 T C -0.355 173.873 174.700 -0.786 0.000 1.111 95 T CA 1.126 62.926 62.100 -0.500 0.000 1.118 95 T CB 0.098 68.874 68.868 -0.154 0.000 0.909 95 T HN 0.045 8.182 8.240 -0.171 0.000 0.501 96 K N 0.322 120.399 120.400 -0.539 0.000 2.616 96 K HA 0.233 4.225 4.320 -0.545 0.000 0.241 96 K C -1.208 175.139 176.600 -0.422 0.000 0.961 96 K CA -1.260 54.734 56.287 -0.488 0.000 0.942 96 K CB 0.246 32.495 32.500 -0.418 0.000 1.153 96 K HN -0.817 7.146 8.250 -0.405 0.044 0.452 97 S N 2.168 117.590 115.700 -0.462 0.000 2.707 97 S HA 0.227 4.519 4.470 -0.297 0.000 0.276 97 S C 0.105 174.494 174.600 -0.351 0.000 1.179 97 S CA -1.876 56.109 58.200 -0.358 0.000 0.992 97 S CB 1.532 64.527 63.200 -0.341 0.000 1.030 97 S HN 0.024 7.993 8.310 -0.567 0.000 0.554 98 D N -2.297 117.927 120.400 -0.292 0.000 2.269 98 D HA -0.161 4.309 4.640 -0.283 0.000 0.208 98 D C 0.978 177.031 176.300 -0.412 0.000 0.963 98 D CA 2.396 56.221 54.000 -0.292 0.000 0.864 98 D CB 0.134 40.811 40.800 -0.205 0.000 0.936 98 D HN 0.393 8.615 8.370 -0.247 0.000 0.505 99 I N -8.516 111.791 120.570 -0.439 0.000 3.265 99 I HA 0.216 4.196 4.170 -0.600 -0.170 0.282 99 I C -0.680 174.888 176.117 -0.914 0.000 1.207 99 I CA 0.046 61.011 61.300 -0.559 0.000 1.449 99 I CB 0.970 38.805 38.000 -0.275 0.000 1.121 99 I HN -0.632 7.324 8.210 -0.356 0.040 0.442 100 I N 0.126 120.312 120.570 -0.640 0.000 2.815 100 I HA -0.248 3.877 4.170 -0.269 -0.116 0.291 100 I C -0.826 174.921 176.117 -0.617 0.000 1.209 100 I CA 0.464 61.480 61.300 -0.474 0.000 1.431 100 I CB -1.227 36.553 38.000 -0.367 0.000 1.351 100 I HN -0.648 7.167 8.210 -0.510 0.089 0.585 101 F N 2.614 122.672 119.950 0.180 0.000 2.576 101 F HA 0.237 4.880 4.527 0.193 0.000 0.313 101 F C -0.854 175.253 175.800 0.511 0.000 1.078 101 F CA -1.722 56.448 58.000 0.283 0.000 0.921 101 F CB 4.113 43.245 39.000 0.221 0.000 1.232 101 F HN 0.355 8.795 8.300 0.233 0.000 0.459 102 F N 2.050 122.202 119.950 0.337 0.000 2.303 102 F HA 0.390 5.155 4.527 0.180 -0.130 0.368 102 F C -0.807 175.106 175.800 0.189 0.000 1.105 102 F CA -2.332 55.787 58.000 0.198 0.000 1.153 102 F CB 0.360 39.407 39.000 0.077 0.000 1.362 102 F HN 1.052 9.678 8.300 0.706 0.097 0.511 103 Q N 5.202 125.109 119.800 0.177 0.000 2.267 103 Q HA 0.522 4.985 4.340 -0.172 -0.226 0.255 103 Q C -0.852 175.137 176.000 -0.018 0.000 0.923 103 Q CA -0.402 55.363 55.803 -0.063 0.000 0.925 103 Q CB 2.368 30.989 28.738 -0.195 0.000 1.195 103 Q HN 1.022 9.275 8.270 0.147 0.106 0.417 104 R N 4.658 125.154 120.500 -0.006 0.000 2.502 104 R HA 0.380 4.730 4.340 0.016 0.000 0.298 104 R C -1.082 175.222 176.300 0.007 0.000 1.018 104 R CA -1.656 54.465 56.100 0.034 0.000 0.899 104 R CB 3.511 33.883 30.300 0.119 0.000 1.181 104 R HN 0.623 8.837 8.270 -0.039 0.032 0.444 105 S N 4.132 119.829 115.700 -0.006 0.000 2.558 105 S HA -0.030 4.635 4.470 -0.030 -0.213 0.287 105 S C -0.040 174.557 174.600 -0.006 0.000 1.321 105 S CA 0.489 58.682 58.200 -0.012 0.000 1.048 105 S CB 0.528 63.727 63.200 -0.001 0.000 0.844 105 S HN 0.186 8.494 8.310 -0.003 0.000 0.512 106 V N 4.661 124.556 119.914 -0.031 0.000 2.465 106 V HA 0.296 4.397 4.120 -0.031 0.000 0.279 106 V C -1.794 174.313 176.094 0.021 0.000 1.045 106 V CA -2.223 60.049 62.300 -0.047 0.000 0.938 106 V CB 0.637 32.343 31.823 -0.195 0.000 0.986 106 V HN -0.046 8.018 8.190 -0.041 0.101 0.467 107 P HA 0.079 4.534 4.420 0.058 0.000 0.287 107 P C 0.120 177.494 177.300 0.124 0.000 1.294 107 P CA -0.200 62.940 63.100 0.066 0.000 0.776 107 P CB 0.039 31.764 31.700 0.042 0.000 0.889 108 G N 4.930 113.799 108.800 0.116 0.000 2.215 108 G HA2 -0.256 3.714 3.960 0.017 0.000 0.198 108 G HA3 -0.256 3.751 3.960 0.078 0.000 0.198 108 G C -1.143 173.784 174.900 0.046 0.000 1.047 108 G CA -0.010 45.137 45.100 0.080 0.000 0.747 108 G HN 0.507 8.848 8.290 0.085 0.000 0.495 109 H N -1.780 117.281 119.070 -0.015 0.000 2.928 109 H HA 0.135 4.679 4.556 -0.020 0.000 0.285 109 H C -0.755 174.565 175.328 -0.013 0.000 1.438 109 H CA -1.158 54.879 56.048 -0.018 0.000 1.176 109 H CB 2.290 32.038 29.762 -0.024 0.000 1.864 109 H HN -0.493 7.874 8.280 0.145 0.000 0.567 110 D N -0.574 119.902 120.400 0.127 0.000 2.087 110 D HA -0.089 4.573 4.640 0.036 0.000 0.201 110 D C 0.352 176.687 176.300 0.059 0.000 0.980 110 D CA 1.872 55.909 54.000 0.062 0.000 0.849 110 D CB 0.869 41.697 40.800 0.046 0.000 1.001 110 D HN 0.030 8.506 8.370 0.177 0.000 0.452 111 N N -2.571 116.165 118.700 0.060 0.000 2.471 111 N HA -0.051 4.709 4.740 0.033 0.000 0.264 111 N C -1.955 173.566 175.510 0.019 0.000 1.493 111 N CA -0.183 52.888 53.050 0.035 0.000 0.932 111 N CB 0.330 38.833 38.487 0.028 0.000 1.405 111 N HN -0.231 8.192 8.380 0.072 0.000 0.505 112 K N -1.064 119.339 120.400 0.006 0.000 2.180 112 K HA 0.176 4.592 4.320 -0.024 -0.110 0.251 112 K C -0.102 176.464 176.600 -0.057 0.000 1.014 112 K CA -0.755 55.502 56.287 -0.049 0.000 0.913 112 K CB 0.901 33.301 32.500 -0.166 0.000 1.008 112 K HN -0.123 8.150 8.250 0.038 0.000 0.490 113 M N -2.003 117.561 119.600 -0.060 0.000 2.593 113 M HA 0.379 4.956 4.480 -0.068 -0.137 0.290 113 M C -1.835 174.430 176.300 -0.057 0.000 1.244 113 M CA -1.390 53.860 55.300 -0.084 0.000 0.857 113 M CB 5.007 37.513 32.600 -0.156 0.000 1.738 113 M HN 0.760 9.026 8.290 -0.040 0.000 0.461 114 Q N -1.544 118.234 119.800 -0.035 0.000 2.330 114 Q HA 0.429 4.884 4.340 0.191 0.000 0.269 114 Q C -1.066 175.016 176.000 0.136 0.000 1.022 114 Q CA -1.206 54.675 55.803 0.129 0.000 0.796 114 Q CB 3.330 32.199 28.738 0.218 0.000 1.271 114 Q HN 0.376 8.565 8.270 -0.051 0.051 0.450 115 F N 5.541 125.695 119.950 0.340 0.000 2.404 115 F HA 0.238 5.023 4.527 0.219 -0.127 0.358 115 F C -0.840 175.066 175.800 0.177 0.000 1.120 115 F CA -0.172 57.969 58.000 0.235 0.000 1.144 115 F CB 0.484 39.548 39.000 0.105 0.000 1.133 115 F HN 0.838 9.462 8.300 0.541 0.000 0.495 116 E N 4.954 125.327 120.200 0.288 0.000 2.263 116 E HA 0.502 4.560 4.350 -0.488 0.000 0.264 116 E C -1.037 175.554 176.600 -0.016 0.000 0.923 116 E CA -2.398 53.903 56.400 -0.165 0.000 0.802 116 E CB 4.596 34.092 29.700 -0.341 0.000 1.228 116 E HN 0.858 9.343 8.360 0.426 0.130 0.417 117 S N 0.992 116.570 115.700 -0.202 0.000 2.560 117 S HA -0.115 4.313 4.470 -0.071 0.000 0.284 117 S C 0.762 175.069 174.600 -0.488 0.000 1.327 117 S CA 0.675 58.761 58.200 -0.191 0.000 1.055 117 S CB 0.988 64.112 63.200 -0.128 0.000 0.868 117 S HN -0.239 7.859 8.310 -0.352 0.000 0.506 118 S N 6.880 122.285 115.700 -0.491 0.000 2.370 118 S HA -0.242 3.470 4.470 -1.264 0.000 0.226 118 S C 1.520 175.558 174.600 -0.938 0.000 1.033 118 S CA 2.717 60.440 58.200 -0.796 0.000 1.011 118 S CB 0.053 62.993 63.200 -0.432 0.000 0.852 118 S HN 0.512 8.620 8.310 -0.336 0.000 0.457 119 S N 1.859 117.226 115.700 -0.555 0.000 2.361 119 S HA -0.228 3.973 4.470 -0.448 0.000 0.214 119 S C -0.109 174.170 174.600 -0.535 0.000 1.034 119 S CA 2.715 60.651 58.200 -0.440 0.000 1.025 119 S CB 0.404 63.477 63.200 -0.212 0.000 0.996 119 S HN -0.506 7.545 8.310 -0.418 0.008 0.422 120 Y N -3.247 116.852 120.300 -0.336 0.000 2.958 120 Y HA 0.133 4.499 4.550 -0.307 0.000 0.315 120 Y C -1.503 174.236 175.900 -0.269 0.000 1.541 120 Y CA -1.239 56.697 58.100 -0.273 0.000 1.087 120 Y CB 2.157 40.517 38.460 -0.165 0.000 1.593 120 Y HN -0.500 7.670 8.280 -0.183 0.000 0.446 121 E N -1.367 118.884 120.200 0.085 0.000 2.766 121 E HA -0.140 4.233 4.350 -0.202 -0.144 0.261 121 E C 0.241 176.740 176.600 -0.169 0.000 1.427 121 E CA 0.242 56.615 56.400 -0.045 0.000 1.085 121 E CB 0.849 30.613 29.700 0.106 0.000 1.074 121 E HN 0.070 8.555 8.360 0.208 0.000 0.651 122 G N -1.778 106.951 108.800 -0.118 0.000 2.376 122 G HA2 -0.213 3.577 3.960 -0.283 0.000 0.208 122 G HA3 -0.213 3.261 3.960 -0.810 0.000 0.208 122 G C -1.149 173.421 174.900 -0.549 0.000 1.032 122 G CA -0.426 44.392 45.100 -0.470 0.000 0.641 122 G HN 0.505 8.911 8.290 0.193 0.000 0.503 123 Y N 0.514 120.881 120.300 0.113 0.000 2.386 123 Y HA 0.213 4.912 4.550 0.249 0.000 0.334 123 Y C -2.499 173.434 175.900 0.054 0.000 1.002 123 Y CA -1.573 56.613 58.100 0.143 0.000 1.068 123 Y CB 1.536 40.030 38.460 0.056 0.000 1.203 123 Y HN -0.678 7.382 8.280 -0.248 0.071 0.443 124 F N -0.574 119.525 119.950 0.250 0.000 2.546 124 F HA 0.489 5.280 4.527 0.253 -0.111 0.320 124 F C -0.631 175.320 175.800 0.251 0.000 1.076 124 F CA -1.926 56.215 58.000 0.235 0.000 0.928 124 F CB 4.180 43.291 39.000 0.186 0.000 1.189 124 F HN 0.807 9.382 8.300 0.628 0.101 0.465 125 L N 2.163 123.648 121.223 0.436 0.000 2.416 125 L HA 0.202 4.883 4.340 0.272 -0.178 0.272 125 L C -0.660 176.529 176.870 0.531 0.000 1.161 125 L CA 0.550 55.614 54.840 0.374 0.000 0.845 125 L CB 0.543 42.741 42.059 0.231 0.000 1.119 125 L HN 0.164 8.658 8.230 0.441 0.000 0.464 126 A N 2.208 125.302 122.820 0.457 0.000 2.552 126 A HA 0.457 5.068 4.320 0.485 0.000 0.288 126 A C -2.580 175.313 177.584 0.516 0.000 1.193 126 A CA -1.435 50.873 52.037 0.451 0.000 0.713 126 A CB 4.083 23.236 19.000 0.254 0.000 1.305 126 A HN 1.031 9.280 8.150 0.343 0.107 0.424 127 C N -1.753 117.776 119.300 0.382 0.000 2.319 127 C HA 0.891 5.852 4.460 0.529 -0.184 0.323 127 C C -0.553 174.727 174.990 0.483 0.000 1.277 127 C CA -2.788 56.474 59.018 0.406 0.000 1.517 127 C CB 0.692 28.486 27.740 0.090 0.000 2.206 127 C HN 0.076 8.413 8.230 0.178 0.000 0.486 128 E N 4.570 125.102 120.200 0.554 0.000 2.175 128 E HA 0.065 4.679 4.350 0.439 0.000 0.278 128 E C -1.616 175.191 176.600 0.346 0.000 0.969 128 E CA -0.940 55.726 56.400 0.444 0.000 0.796 128 E CB 3.064 32.910 29.700 0.243 0.000 1.104 128 E HN 0.511 9.064 8.360 0.495 0.105 0.395 129 K N 6.418 126.764 120.400 -0.090 0.000 2.220 129 K HA 0.012 3.624 4.320 -1.180 0.000 0.283 129 K C -0.517 175.921 176.600 -0.271 0.000 1.098 129 K CA -0.094 55.748 56.287 -0.742 0.000 0.928 129 K CB -0.087 31.833 32.500 -0.966 0.000 1.214 129 K HN 0.520 8.824 8.250 0.089 0.000 0.442 130 E N 7.335 127.442 120.200 -0.155 0.000 2.092 130 E HA 0.239 4.553 4.350 -0.060 0.000 0.271 130 E C -0.593 175.969 176.600 -0.064 0.000 0.919 130 E CA -1.057 55.306 56.400 -0.063 0.000 0.760 130 E CB 1.545 31.248 29.700 0.005 0.000 1.106 130 E HN 0.188 8.466 8.360 -0.137 0.000 0.408 131 R N 3.889 124.351 120.500 -0.063 0.000 3.992 131 R HA -0.484 3.831 4.340 -0.042 0.000 0.330 131 R C 0.312 176.576 176.300 -0.059 0.000 0.242 131 R CA 2.625 58.697 56.100 -0.046 0.000 1.095 131 R CB -1.529 28.759 30.300 -0.019 0.000 1.002 131 R HN 0.786 9.018 8.270 -0.063 0.000 0.559 132 D N 1.640 122.021 120.400 -0.031 0.000 2.424 132 D HA 0.229 4.846 4.640 -0.040 0.000 0.220 132 D C -0.576 175.728 176.300 0.007 0.000 1.150 132 D CA 0.093 54.081 54.000 -0.020 0.000 0.831 132 D CB 0.393 41.193 40.800 -0.000 0.000 0.981 132 D HN 0.046 8.408 8.370 -0.015 0.000 0.500 133 L N -0.863 120.362 121.223 0.004 0.000 2.422 133 L HA 0.252 4.673 4.340 0.134 0.000 0.264 133 L C -2.327 174.607 176.870 0.106 0.000 0.984 133 L CA -0.754 54.138 54.840 0.088 0.000 0.819 133 L CB 4.068 46.187 42.059 0.101 0.000 1.330 133 L HN -0.209 7.826 8.230 -0.028 0.177 0.410 134 F N 3.630 123.708 119.950 0.212 0.000 2.335 134 F HA 0.455 5.264 4.527 0.206 -0.158 0.365 134 F C -0.147 175.867 175.800 0.357 0.000 1.122 134 F CA -1.347 56.824 58.000 0.285 0.000 1.151 134 F CB 0.224 39.421 39.000 0.328 0.000 1.282 134 F HN 0.660 9.229 8.300 0.448 0.000 0.513 135 K N 4.170 124.857 120.400 0.479 0.000 2.102 135 K HA 0.631 5.323 4.320 0.245 -0.225 0.244 135 K C -1.209 175.616 176.600 0.376 0.000 1.021 135 K CA -0.860 55.619 56.287 0.321 0.000 0.913 135 K CB 2.106 34.721 32.500 0.192 0.000 1.062 135 K HN 0.571 9.049 8.250 0.380 0.000 0.485 136 L N 0.413 121.770 121.223 0.224 0.000 2.362 136 L HA 0.819 5.549 4.340 0.337 -0.188 0.275 136 L C -1.692 175.259 176.870 0.136 0.000 0.998 136 L CA -0.882 54.081 54.840 0.206 0.000 0.820 136 L CB 3.111 45.194 42.059 0.040 0.000 1.270 136 L HN -0.326 7.991 8.230 0.145 0.000 0.415 137 I N 1.697 122.365 120.570 0.164 0.000 3.467 137 I HA 0.563 4.780 4.170 0.078 0.000 0.314 137 I C -2.764 173.432 176.117 0.132 0.000 1.177 137 I CA -3.138 58.233 61.300 0.118 0.000 0.943 137 I CB 3.980 42.052 38.000 0.119 0.000 1.338 137 I HN 0.679 9.028 8.210 0.231 0.000 0.482 138 L N 1.717 123.002 121.223 0.102 0.000 2.294 138 L HA 0.303 4.875 4.340 0.184 -0.121 0.283 138 L C -1.504 175.448 176.870 0.138 0.000 1.015 138 L CA -0.713 54.204 54.840 0.128 0.000 0.831 138 L CB 0.555 42.658 42.059 0.074 0.000 1.217 138 L HN 0.305 8.577 8.230 0.070 0.000 0.420 139 K N 4.600 125.130 120.400 0.216 0.000 2.399 139 K HA 0.398 4.833 4.320 0.191 0.000 0.260 139 K C -2.502 174.278 176.600 0.299 0.000 1.049 139 K CA -1.995 54.423 56.287 0.219 0.000 0.890 139 K CB 2.825 35.427 32.500 0.169 0.000 1.430 139 K HN 0.576 8.980 8.250 0.258 0.000 0.459 140 K N 0.019 120.573 120.400 0.256 0.000 2.530 140 K HA 0.145 4.631 4.320 0.277 0.000 0.230 140 K C -0.958 175.715 176.600 0.122 0.000 1.002 140 K CA -1.324 55.100 56.287 0.229 0.000 1.014 140 K CB 0.274 32.916 32.500 0.237 0.000 1.286 140 K HN 0.234 8.612 8.250 0.212 0.000 0.480 141 E N 3.503 123.751 120.200 0.079 0.000 2.416 141 E HA -0.116 4.264 4.350 0.050 0.000 0.254 141 E C -0.171 176.429 176.600 -0.001 0.000 1.241 141 E CA 0.504 56.923 56.400 0.031 0.000 0.969 141 E CB 0.580 30.281 29.700 0.002 0.000 0.999 141 E HN 0.228 8.644 8.360 0.092 0.000 0.481 142 D N -1.275 119.123 120.400 -0.005 0.000 2.194 142 D HA -0.056 4.579 4.640 -0.008 0.000 0.204 142 D C -0.607 175.670 176.300 -0.039 0.000 0.964 142 D CA 2.550 56.542 54.000 -0.014 0.000 0.846 142 D CB 0.610 41.408 40.800 -0.003 0.000 0.962 142 D HN 0.258 8.629 8.370 0.003 0.000 0.490 143 E N -1.724 118.446 120.200 -0.051 0.000 2.199 143 E HA 0.189 4.498 4.350 -0.069 0.000 0.265 143 E C -0.248 176.282 176.600 -0.116 0.000 0.882 143 E CA -1.049 55.309 56.400 -0.070 0.000 0.759 143 E CB 1.499 31.170 29.700 -0.048 0.000 1.148 143 E HN 0.009 8.344 8.360 -0.042 0.000 0.412 144 L N 2.356 123.485 121.223 -0.157 0.000 2.313 144 L HA -0.083 4.067 4.340 -0.317 0.000 0.214 144 L C 0.498 177.263 176.870 -0.174 0.000 1.119 144 L CA 0.622 55.316 54.840 -0.243 0.000 0.809 144 L CB 0.076 41.957 42.059 -0.298 0.000 0.933 144 L HN 0.472 8.623 8.230 -0.131 0.000 0.449 145 G N -3.721 105.012 108.800 -0.112 0.000 3.314 145 G HA2 -0.039 3.856 3.960 -0.108 0.000 0.238 145 G HA3 -0.039 3.895 3.960 -0.043 0.000 0.238 145 G C -1.143 173.710 174.900 -0.078 0.000 1.184 145 G CA -1.103 43.947 45.100 -0.083 0.000 0.806 145 G HN -0.353 7.842 8.290 -0.095 0.037 0.536 146 D N 0.740 121.081 120.400 -0.097 0.000 2.295 146 D HA 0.087 4.695 4.640 -0.055 0.000 0.248 146 D C 0.597 176.816 176.300 -0.135 0.000 1.154 146 D CA -0.866 53.083 54.000 -0.086 0.000 0.857 146 D CB 1.699 42.457 40.800 -0.070 0.000 1.117 146 D HN -0.900 7.302 8.370 -0.113 0.100 0.468 147 R N 7.132 127.556 120.500 -0.126 0.000 2.170 147 R HA -0.405 3.783 4.340 -0.253 0.000 0.242 147 R C 1.266 177.411 176.300 -0.258 0.000 1.145 147 R CA 3.020 59.007 56.100 -0.190 0.000 0.984 147 R CB -0.970 29.264 30.300 -0.111 0.000 0.869 147 R HN 0.566 8.795 8.270 -0.070 0.000 0.455 148 S N -0.525 115.061 115.700 -0.191 0.000 2.420 148 S HA -0.256 4.062 4.470 -0.254 0.000 0.237 148 S C 0.199 174.633 174.600 -0.277 0.000 1.023 148 S CA 4.291 62.369 58.200 -0.204 0.000 0.991 148 S CB -0.128 63.024 63.200 -0.080 0.000 0.792 148 S HN 0.166 8.363 8.310 -0.130 0.036 0.488 149 I N -7.797 112.632 120.570 -0.235 0.000 3.914 149 I HA 0.227 4.302 4.170 -0.158 0.000 0.333 149 I C -1.956 173.991 176.117 -0.283 0.000 1.449 149 I CA -1.217 59.974 61.300 -0.182 0.000 1.135 149 I CB -0.619 37.367 38.000 -0.023 0.000 1.073 149 I HN -0.359 7.586 8.210 -0.195 0.147 0.401 150 M N 0.519 119.821 119.600 -0.496 0.000 2.436 150 M HA 0.454 4.943 4.480 -0.203 -0.131 0.331 150 M C -0.875 175.025 176.300 -0.667 0.000 1.135 150 M CA -0.357 54.696 55.300 -0.413 0.000 0.987 150 M CB 3.332 35.735 32.600 -0.329 0.000 1.687 150 M HN -0.329 7.442 8.290 -0.515 0.210 0.445 151 F N 1.262 121.196 119.950 -0.026 0.000 2.640 151 F HA 0.376 4.893 4.527 -0.017 0.000 0.324 151 F C -1.086 174.707 175.800 -0.011 0.000 1.077 151 F CA -1.204 56.807 58.000 0.019 0.000 0.965 151 F CB 4.176 43.282 39.000 0.176 0.000 1.351 151 F HN 0.847 9.177 8.300 0.050 0.000 0.487 152 T N 1.246 115.947 114.554 0.244 0.000 2.829 152 T HA 0.330 4.730 4.350 0.083 0.000 0.280 152 T C -1.249 173.542 174.700 0.152 0.000 0.999 152 T CA -0.957 61.223 62.100 0.133 0.000 0.983 152 T CB 1.173 70.093 68.868 0.088 0.000 0.968 152 T HN 0.709 9.153 8.240 0.339 0.000 0.446 153 V N 5.169 125.141 119.914 0.096 0.000 2.487 153 V HA 0.603 4.985 4.120 0.129 -0.185 0.298 153 V C -0.822 175.314 176.094 0.070 0.000 1.028 153 V CA -1.216 61.142 62.300 0.097 0.000 0.860 153 V CB 1.853 33.722 31.823 0.077 0.000 0.991 153 V HN 0.636 8.865 8.190 0.064 0.000 0.427 154 Q N 6.088 125.931 119.800 0.072 0.000 2.416 154 Q HA 0.321 4.688 4.340 0.045 0.000 0.279 154 Q C -1.776 174.253 176.000 0.049 0.000 1.101 154 Q CA -2.078 53.756 55.803 0.053 0.000 0.830 154 Q CB 4.818 33.586 28.738 0.049 0.000 1.402 154 Q HN 0.838 9.045 8.270 0.086 0.115 0.445 155 N N 1.510 120.232 118.700 0.037 0.000 2.472 155 N HA -0.081 4.681 4.740 0.037 0.000 0.277 155 N C -0.795 174.732 175.510 0.028 0.000 1.081 155 N CA 0.555 53.624 53.050 0.032 0.000 0.973 155 N CB 0.937 39.438 38.487 0.024 0.000 1.105 155 N HN 0.324 8.723 8.380 0.033 0.000 0.470 156 E N 4.946 125.162 120.200 0.028 0.000 2.081 156 E HA 0.096 4.459 4.350 0.021 0.000 0.281 156 E C -2.189 174.422 176.600 0.018 0.000 0.986 156 E CA -0.895 55.519 56.400 0.022 0.000 0.796 156 E CB 1.242 30.956 29.700 0.022 0.000 1.085 156 E HN 0.399 8.691 8.360 0.031 0.087 0.398 157 D N 0.000 120.409 120.400 0.015 0.000 6.856 157 D HA 0.000 4.647 4.640 0.011 0.000 0.175 157 D CA 0.000 54.007 54.000 0.012 0.000 0.868 157 D CB 0.000 40.806 40.800 0.011 0.000 0.688 157 D HN 0.000 8.379 8.370 0.015 0.000 0.683