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 2rqf_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXDGDALLK PcKLGDMQcL SSATEQFLEK TSKGIPQYDI WPIDPLVVTS DATA SEQUENCE LDVIAPSDAG IVIRFKNLNI TGLKNQQISD FQMDTKAKTV LLKTKADLHI DATA SEQUENCE VGDIVIELTE QSKSFTGLYT ADTNVIGAVR YGYNLKNDDN GVQHFEVQPE DATA SEQUENCE TFTcESIGEP KITLSSDLSS ALEKDSGNNS LEPDMEPLKT LRQAAIcKIA DATA SEQUENCE EACYISVVHN IRASAKILPA SSFFENLN 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 -2 G C 0.000 174.876 174.900 -0.041 0.000 0.946 -2 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 G N -0.764 107.999 108.800 -0.062 0.000 4.000 2 G HA2 0.004 3.909 3.960 -0.091 0.000 0.260 2 G HA3 0.004 3.922 3.960 -0.070 0.000 0.260 2 G C -0.743 174.119 174.900 -0.063 0.000 1.047 2 G CA 0.670 45.726 45.100 -0.073 0.000 0.860 2 G HN 0.182 8.441 8.290 -0.051 0.000 0.464 3 D N 0.080 120.449 120.400 -0.051 0.000 2.325 3 D HA 0.265 4.880 4.640 -0.041 0.000 0.225 3 D C -0.186 176.089 176.300 -0.041 0.000 1.096 3 D CA 0.346 54.321 54.000 -0.042 0.000 0.844 3 D CB 1.227 42.007 40.800 -0.033 0.000 0.925 3 D HN 0.081 8.422 8.370 -0.049 0.000 0.513 4 A N -3.478 119.313 122.820 -0.049 0.000 2.581 4 A HA 0.004 4.300 4.320 -0.039 0.000 0.294 4 A C -2.779 174.780 177.584 -0.042 0.000 1.035 4 A CA -0.157 51.855 52.037 -0.041 0.000 0.684 4 A CB 1.372 20.353 19.000 -0.031 0.000 1.282 4 A HN -0.707 7.316 8.150 -0.059 0.092 0.417 5 L N -2.834 118.381 121.223 -0.013 0.000 2.463 5 L HA 0.137 4.478 4.340 0.001 0.000 0.208 5 L C -2.326 174.657 176.870 0.189 0.000 1.082 5 L CA 0.925 55.792 54.840 0.045 0.000 0.997 5 L CB 2.260 44.319 42.059 -0.001 0.000 1.953 5 L HN -0.196 8.026 8.230 -0.013 0.000 0.499 6 L N -3.471 117.789 121.223 0.063 0.000 2.505 6 L HA 0.226 4.530 4.340 -0.060 0.000 0.259 6 L C -1.608 175.182 176.870 -0.135 0.000 0.952 6 L CA -0.352 54.442 54.840 -0.077 0.000 0.840 6 L CB 2.223 44.120 42.059 -0.271 0.000 1.358 6 L HN -0.624 7.615 8.230 0.016 0.000 0.409 7 K N 2.945 123.249 120.400 -0.161 0.000 2.512 7 K HA 0.455 4.705 4.320 -0.118 0.000 0.263 7 K C -2.603 173.910 176.600 -0.144 0.000 0.966 7 K CA -3.754 52.456 56.287 -0.127 0.000 0.851 7 K CB -0.169 32.282 32.500 -0.081 0.000 1.395 7 K HN -0.111 8.031 8.250 -0.180 0.000 0.440 8 P HA -0.049 4.450 4.420 -0.054 -0.112 0.271 8 P C -1.196 176.061 177.300 -0.072 0.000 1.226 8 P CA -0.169 62.897 63.100 -0.058 0.000 0.765 8 P CB -0.081 31.616 31.700 -0.004 0.000 0.835 9 c N 4.144 122.666 118.600 -0.131 0.000 2.719 9 c HA 0.322 4.856 4.570 -0.060 0.000 0.327 9 c C -0.567 173.546 174.090 0.038 0.000 1.238 9 c CA -1.591 54.667 56.329 -0.118 0.000 1.727 9 c CB 4.216 46.568 42.510 -0.263 0.000 2.256 9 c HN 0.384 8.387 8.230 -0.193 0.111 0.489 10 K N 1.195 121.653 120.400 0.098 0.000 2.144 10 K HA 0.048 4.509 4.320 0.234 0.000 0.270 10 K C -0.749 176.044 176.600 0.321 0.000 1.005 10 K CA -0.109 56.297 56.287 0.199 0.000 0.932 10 K CB 1.183 33.757 32.500 0.123 0.000 1.021 10 K HN 0.248 8.526 8.250 0.047 0.000 0.462 11 L N 3.842 125.277 121.223 0.353 0.000 2.453 11 L HA -0.178 4.481 4.340 0.532 0.000 0.272 11 L C 1.543 178.558 176.870 0.242 0.000 1.182 11 L CA 1.799 56.835 54.840 0.327 0.000 0.858 11 L CB -0.158 41.980 42.059 0.132 0.000 1.120 11 L HN 0.577 8.977 8.230 0.284 0.000 0.474 12 G N 3.333 112.314 108.800 0.302 0.000 2.241 12 G HA2 -0.434 3.654 3.960 0.212 0.000 0.244 12 G HA3 -0.434 3.621 3.960 0.157 0.000 0.244 12 G C -0.151 174.956 174.900 0.345 0.000 0.998 12 G CA 0.079 45.335 45.100 0.260 0.000 0.621 12 G HN 0.612 9.146 8.290 0.407 0.000 0.519 13 D N 3.866 124.432 120.400 0.277 0.000 2.435 13 D HA 0.261 4.989 4.640 0.148 0.000 0.230 13 D C 0.323 176.665 176.300 0.070 0.000 1.215 13 D CA -0.637 53.460 54.000 0.161 0.000 0.947 13 D CB -1.000 39.856 40.800 0.095 0.000 1.048 13 D HN -0.576 7.862 8.370 0.279 0.100 0.512 14 M N 2.839 122.476 119.600 0.062 0.000 2.539 14 M HA -0.290 3.620 4.480 -0.949 0.000 0.261 14 M C 0.991 177.153 176.300 -0.229 0.000 1.069 14 M CA 3.298 58.401 55.300 -0.328 0.000 1.081 14 M CB -0.111 32.438 32.600 -0.086 0.000 1.412 14 M HN -0.259 8.155 8.290 0.207 0.000 0.482 15 Q N -1.446 118.299 119.800 -0.092 0.000 2.163 15 Q HA -0.173 4.119 4.340 -0.080 0.000 0.198 15 Q C 2.057 178.007 176.000 -0.083 0.000 0.954 15 Q CA 2.783 58.543 55.803 -0.071 0.000 0.851 15 Q CB -0.259 28.463 28.738 -0.027 0.000 0.928 15 Q HN 0.364 8.548 8.270 -0.033 0.066 0.459 16 c N 0.718 119.271 118.600 -0.078 0.000 2.544 16 c HA -0.137 4.388 4.570 -0.075 0.000 0.280 16 c C 1.776 175.781 174.090 -0.141 0.000 1.295 16 c CA 2.418 58.694 56.329 -0.087 0.000 1.702 16 c CB -1.615 40.859 42.510 -0.060 0.000 2.090 16 c HN -0.524 7.580 8.230 -0.057 0.092 0.493 17 L N -0.156 120.961 121.223 -0.176 0.000 1.989 17 L HA -0.450 3.729 4.340 -0.268 0.000 0.211 17 L C 1.349 178.099 176.870 -0.201 0.000 1.071 17 L CA 4.051 58.758 54.840 -0.223 0.000 0.749 17 L CB -0.173 41.765 42.059 -0.201 0.000 0.890 17 L HN 0.311 8.456 8.230 -0.141 0.000 0.431 18 S N -2.275 113.274 115.700 -0.252 0.000 2.359 18 S HA -0.429 3.945 4.470 -0.159 0.000 0.224 18 S C 2.248 176.790 174.600 -0.097 0.000 1.035 18 S CA 3.700 61.792 58.200 -0.180 0.000 1.018 18 S CB -0.670 62.412 63.200 -0.197 0.000 0.876 18 S HN -0.502 7.608 8.310 -0.333 0.000 0.448 19 S N 1.733 117.377 115.700 -0.093 0.000 2.400 19 S HA -0.428 4.015 4.470 -0.044 0.000 0.232 19 S C 1.459 176.033 174.600 -0.043 0.000 1.025 19 S CA 3.333 61.498 58.200 -0.059 0.000 0.993 19 S CB -0.215 62.951 63.200 -0.058 0.000 0.808 19 S HN -0.647 7.594 8.310 -0.114 0.000 0.478 20 A N 0.799 123.580 122.820 -0.066 0.000 1.873 20 A HA -0.334 3.966 4.320 -0.034 0.000 0.215 20 A C 1.672 179.269 177.584 0.022 0.000 1.186 20 A CA 3.209 55.217 52.037 -0.049 0.000 0.616 20 A CB -0.723 18.204 19.000 -0.121 0.000 0.823 20 A HN -0.081 7.885 8.150 -0.098 0.125 0.442 21 T N -0.278 114.284 114.554 0.012 0.000 2.788 21 T HA -0.418 4.003 4.350 0.119 0.000 0.268 21 T C 2.368 177.125 174.700 0.095 0.000 1.044 21 T CA 4.862 67.007 62.100 0.075 0.000 1.139 21 T CB -0.163 68.737 68.868 0.054 0.000 0.867 21 T HN -0.309 7.911 8.240 -0.033 0.000 0.454 22 E N 0.633 120.859 120.200 0.043 0.000 2.047 22 E HA -0.288 4.082 4.350 0.034 0.000 0.191 22 E C 2.057 178.676 176.600 0.032 0.000 0.987 22 E CA 3.213 59.631 56.400 0.030 0.000 0.799 22 E CB -0.065 29.636 29.700 0.003 0.000 0.752 22 E HN -0.228 8.127 8.360 0.014 0.014 0.449 23 Q N 0.235 120.056 119.800 0.035 0.000 1.993 23 Q HA -0.293 4.046 4.340 -0.002 0.000 0.202 23 Q C 2.128 178.156 176.000 0.047 0.000 0.984 23 Q CA 3.093 58.911 55.803 0.025 0.000 0.837 23 Q CB -0.167 28.582 28.738 0.018 0.000 0.902 23 Q HN -0.247 8.040 8.270 0.028 0.000 0.423 24 F N 1.012 120.932 119.950 -0.050 0.000 2.091 24 F HA -0.327 4.251 4.527 -0.063 -0.089 0.299 24 F C 1.912 177.693 175.800 -0.031 0.000 1.103 24 F CA 3.568 61.539 58.000 -0.047 0.000 1.228 24 F CB 0.073 39.051 39.000 -0.038 0.000 0.984 24 F HN 0.165 8.597 8.300 0.221 0.000 0.477 25 L N -2.303 118.965 121.223 0.075 0.000 2.141 25 L HA -0.368 3.940 4.340 -0.053 0.000 0.209 25 L C 2.392 179.212 176.870 -0.083 0.000 1.094 25 L CA 2.286 57.119 54.840 -0.011 0.000 0.763 25 L CB -0.234 41.862 42.059 0.061 0.000 0.908 25 L HN -0.352 7.988 8.230 0.189 0.003 0.437 26 E N -0.960 119.201 120.200 -0.065 0.000 2.077 26 E HA -0.414 3.902 4.350 -0.056 0.000 0.193 26 E C 1.786 178.320 176.600 -0.111 0.000 0.989 26 E CA 2.868 59.226 56.400 -0.070 0.000 0.800 26 E CB -0.200 29.471 29.700 -0.048 0.000 0.746 26 E HN -0.298 7.920 8.360 -0.030 0.124 0.452 27 K N -3.822 116.479 120.400 -0.166 0.000 2.025 27 K HA -0.114 4.118 4.320 -0.147 0.000 0.207 27 K C 2.658 179.118 176.600 -0.233 0.000 1.049 27 K CA 1.860 58.026 56.287 -0.202 0.000 0.933 27 K CB 0.085 32.434 32.500 -0.252 0.000 0.714 27 K HN -0.250 7.897 8.250 -0.171 0.000 0.438 28 T N -3.308 111.044 114.554 -0.337 0.000 3.113 28 T HA -0.222 3.985 4.350 -0.239 0.000 0.263 28 T C 1.322 175.944 174.700 -0.130 0.000 1.143 28 T CA 2.924 64.858 62.100 -0.276 0.000 1.090 28 T CB -0.734 67.895 68.868 -0.399 0.000 0.922 28 T HN -0.124 7.849 8.240 -0.445 0.000 0.521 29 S N 1.511 117.144 115.700 -0.112 0.000 2.420 29 S HA -0.347 4.098 4.470 -0.041 0.000 0.237 29 S C 1.544 176.121 174.600 -0.038 0.000 1.023 29 S CA 3.215 61.379 58.200 -0.059 0.000 0.991 29 S CB -0.325 62.841 63.200 -0.057 0.000 0.792 29 S HN -0.261 7.771 8.310 -0.140 0.194 0.488 30 K N -0.632 119.739 120.400 -0.049 0.000 2.361 30 K HA 0.043 4.350 4.320 -0.023 0.000 0.196 30 K C 0.102 176.701 176.600 -0.003 0.000 1.039 30 K CA -0.787 55.483 56.287 -0.029 0.000 1.001 30 K CB 0.567 33.042 32.500 -0.042 0.000 0.795 30 K HN -0.949 7.224 8.250 -0.075 0.032 0.495 31 G N -0.067 108.734 108.800 0.002 0.000 3.276 31 G HA2 -0.282 3.832 3.960 0.070 0.000 0.679 31 G HA3 -0.282 3.785 3.960 0.109 -0.042 0.679 31 G C -0.908 174.027 174.900 0.058 0.000 0.911 31 G CA 0.295 45.433 45.100 0.064 0.000 0.797 31 G HN -0.439 7.646 8.290 -0.034 0.185 0.503 32 I N 1.505 122.120 120.570 0.075 0.000 2.499 32 I HA 0.475 4.682 4.170 0.062 0.000 0.288 32 I C -1.967 174.236 176.117 0.143 0.000 1.048 32 I CA -4.328 57.016 61.300 0.073 0.000 1.062 32 I CB 2.179 40.185 38.000 0.011 0.000 1.238 32 I HN -0.239 7.942 8.210 0.084 0.079 0.426 33 P HA -0.062 4.488 4.420 0.216 0.000 0.234 33 P C 0.789 178.185 177.300 0.159 0.000 1.167 33 P CA 1.743 64.941 63.100 0.163 0.000 0.763 33 P CB -0.146 31.624 31.700 0.117 0.000 0.835 34 Q N -2.665 117.234 119.800 0.165 0.000 2.311 34 Q HA -0.134 4.302 4.340 0.159 0.000 0.203 34 Q C 0.218 176.431 176.000 0.356 0.000 0.954 34 Q CA 2.394 58.325 55.803 0.212 0.000 0.885 34 Q CB -0.624 28.225 28.738 0.186 0.000 0.963 34 Q HN 0.301 8.575 8.270 0.139 0.079 0.471 35 Y N -1.871 118.453 120.300 0.041 0.000 2.719 35 Y HA 0.157 4.726 4.550 0.032 0.000 0.251 35 Y C -1.484 174.435 175.900 0.032 0.000 1.159 35 Y CA -0.510 57.608 58.100 0.030 0.000 1.166 35 Y CB 0.665 39.133 38.460 0.013 0.000 1.219 35 Y HN -0.775 7.654 8.280 0.307 0.034 0.551 36 D N -1.706 118.804 120.400 0.182 0.000 2.751 36 D HA -0.313 4.502 4.640 0.291 0.000 0.233 36 D C -0.982 175.393 176.300 0.125 0.000 1.149 36 D CA 1.347 55.462 54.000 0.192 0.000 0.682 36 D CB -0.953 39.905 40.800 0.098 0.000 1.068 36 D HN -0.538 7.781 8.370 0.199 0.171 0.429 37 I N -9.503 111.158 120.570 0.151 0.000 2.378 37 I HA 0.496 4.786 4.170 -0.116 -0.190 0.291 37 I C -0.473 175.777 176.117 0.223 0.000 0.992 37 I CA -2.249 59.080 61.300 0.048 0.000 1.154 37 I CB 1.242 39.254 38.000 0.019 0.000 1.315 37 I HN -0.280 8.038 8.210 0.205 0.014 0.448 38 W N 4.459 125.831 121.300 0.120 0.000 2.375 38 W HA 0.387 5.064 4.660 0.030 0.000 0.336 38 W C -1.413 175.113 176.519 0.012 0.000 1.160 38 W CA -3.409 53.962 57.345 0.044 0.000 1.266 38 W CB -0.155 29.311 29.460 0.011 0.000 1.195 38 W HN 0.628 9.112 8.180 -0.137 -0.386 0.599 39 P HA 0.019 4.729 4.420 0.057 -0.256 0.272 39 P C -1.250 176.103 177.300 0.088 0.000 1.223 39 P CA -0.404 62.755 63.100 0.097 0.000 0.784 39 P CB 0.849 32.582 31.700 0.054 0.000 0.923 40 I N -6.514 114.078 120.570 0.036 0.000 4.453 40 I HA 0.301 4.489 4.170 0.031 0.000 0.342 40 I C -1.490 174.620 176.117 -0.013 0.000 1.341 40 I CA -0.833 60.478 61.300 0.020 0.000 1.217 40 I CB 1.797 39.809 38.000 0.019 0.000 1.545 40 I HN 0.100 8.195 8.210 0.014 0.124 0.557 41 D N 0.335 120.724 120.400 -0.019 0.000 2.251 41 D HA 0.419 5.093 4.640 -0.037 -0.057 0.210 41 D C -2.645 173.635 176.300 -0.033 0.000 1.304 41 D CA -1.192 52.789 54.000 -0.032 0.000 0.912 41 D CB 3.126 43.906 40.800 -0.034 0.000 1.553 41 D HN -0.525 7.838 8.370 -0.011 0.000 0.526 42 P HA 0.044 4.433 4.420 -0.052 0.000 0.272 42 P C -1.691 175.587 177.300 -0.037 0.000 1.223 42 P CA -0.476 62.596 63.100 -0.046 0.000 0.784 42 P CB 1.178 32.844 31.700 -0.057 0.000 0.923 43 L N 2.541 123.739 121.223 -0.042 0.000 2.316 43 L HA 0.376 4.707 4.340 -0.015 0.000 0.280 43 L C -1.844 175.004 176.870 -0.037 0.000 1.006 43 L CA -0.921 53.901 54.840 -0.029 0.000 0.836 43 L CB 2.069 44.113 42.059 -0.025 0.000 1.221 43 L HN 0.294 8.491 8.230 -0.055 0.000 0.418 44 V N 8.090 127.985 119.914 -0.031 0.000 2.481 44 V HA 0.486 4.812 4.120 -0.039 -0.230 0.286 44 V C -0.267 175.815 176.094 -0.021 0.000 1.042 44 V CA -1.874 60.406 62.300 -0.032 0.000 0.928 44 V CB 1.427 33.229 31.823 -0.034 0.000 0.986 44 V HN 0.347 8.522 8.190 -0.025 0.000 0.462 45 V N 7.266 127.175 119.914 -0.009 0.000 2.334 45 V HA 0.343 4.461 4.120 -0.003 0.000 0.281 45 V C 0.619 176.723 176.094 0.017 0.000 1.016 45 V CA -0.961 61.343 62.300 0.008 0.000 0.832 45 V CB 0.212 32.054 31.823 0.031 0.000 0.999 45 V HN 0.298 8.444 8.190 -0.010 0.037 0.439 46 T N 5.799 120.353 114.554 -0.001 0.000 2.822 46 T HA -0.325 4.024 4.350 -0.000 0.000 0.270 46 T C -0.121 174.592 174.700 0.022 0.000 1.064 46 T CA 2.611 64.712 62.100 0.000 0.000 1.131 46 T CB 0.098 68.954 68.868 -0.020 0.000 0.858 46 T HN 0.665 8.895 8.240 -0.016 0.000 0.483 47 S N -0.176 115.547 115.700 0.038 0.000 2.614 47 S HA 0.241 4.960 4.470 0.084 -0.199 0.280 47 S C -2.283 172.367 174.600 0.084 0.000 1.111 47 S CA -0.230 58.005 58.200 0.059 0.000 0.847 47 S CB 1.860 65.076 63.200 0.026 0.000 1.079 47 S HN -0.798 7.490 8.310 0.032 0.042 0.452 48 L N 2.239 123.538 121.223 0.127 0.000 2.680 48 L HA 0.289 4.692 4.340 0.105 0.000 0.260 48 L C -2.399 174.534 176.870 0.104 0.000 0.975 48 L CA 0.812 55.753 54.840 0.169 0.000 0.920 48 L CB 3.330 45.569 42.059 0.300 0.000 1.234 48 L HN 0.927 9.147 8.230 0.121 0.083 0.429 49 D N 6.019 126.426 120.400 0.012 0.000 2.264 49 D HA 0.425 5.093 4.640 -0.192 -0.143 0.249 49 D C -1.548 174.726 176.300 -0.043 0.000 1.070 49 D CA -1.380 52.572 54.000 -0.079 0.000 0.912 49 D CB 1.826 42.589 40.800 -0.060 0.000 1.193 49 D HN -0.059 8.326 8.370 0.025 0.000 0.427 50 V N -2.872 116.980 119.914 -0.104 0.000 2.789 50 V HA 0.319 4.441 4.120 0.003 0.000 0.300 50 V C -1.852 174.210 176.094 -0.053 0.000 1.184 50 V CA -1.530 60.752 62.300 -0.030 0.000 0.930 50 V CB 3.114 34.977 31.823 0.067 0.000 1.041 50 V HN 0.339 8.412 8.190 -0.194 0.000 0.430 51 I N 4.611 125.170 120.570 -0.019 0.000 2.532 51 I HA 0.254 4.517 4.170 -0.037 -0.115 0.292 51 I C 0.160 176.277 176.117 -0.000 0.000 1.014 51 I CA -0.749 60.540 61.300 -0.018 0.000 1.340 51 I CB 1.533 39.529 38.000 -0.007 0.000 1.422 51 I HN 0.189 8.398 8.210 -0.002 0.000 0.528 52 A N 5.903 128.721 122.820 -0.004 0.000 2.258 52 A HA 0.535 4.866 4.320 0.018 0.000 0.316 52 A C -1.543 176.047 177.584 0.011 0.000 1.279 52 A CA -2.893 49.149 52.037 0.008 0.000 0.876 52 A CB 0.870 19.872 19.000 0.003 0.000 1.170 52 A HN 0.431 8.573 8.150 -0.014 0.000 0.520 53 P HA -0.110 4.319 4.420 0.016 0.000 0.230 53 P C 0.330 177.639 177.300 0.016 0.000 1.158 53 P CA 0.982 64.094 63.100 0.018 0.000 0.769 53 P CB 0.193 31.908 31.700 0.025 0.000 0.807 54 S N -2.281 113.428 115.700 0.015 0.000 2.380 54 S HA -0.266 4.214 4.470 0.016 0.000 0.229 54 S C 0.266 174.872 174.600 0.011 0.000 1.043 54 S CA 2.383 60.591 58.200 0.014 0.000 1.038 54 S CB -0.002 63.206 63.200 0.014 0.000 0.872 54 S HN 0.081 8.336 8.310 0.017 0.065 0.456 55 D N -3.503 116.902 120.400 0.008 0.000 2.530 55 D HA 0.110 4.755 4.640 0.007 0.000 0.253 55 D C -1.717 174.585 176.300 0.004 0.000 1.338 55 D CA 0.119 54.122 54.000 0.006 0.000 0.806 55 D CB 2.667 43.470 40.800 0.005 0.000 1.160 55 D HN -0.777 7.592 8.370 0.008 0.006 0.514 56 A N -2.708 120.115 122.820 0.004 0.000 2.790 56 A HA -0.339 4.063 4.320 0.003 -0.080 0.277 56 A C -0.666 176.916 177.584 -0.004 0.000 1.435 56 A CA 1.366 53.404 52.037 0.002 0.000 0.877 56 A CB -1.586 17.416 19.000 0.004 0.000 1.007 56 A HN -0.136 7.908 8.150 0.006 0.110 0.613 57 G N -5.348 103.449 108.800 -0.006 0.000 2.649 57 G HA2 0.166 4.118 3.960 -0.013 0.000 0.199 57 G HA3 0.166 4.120 3.960 -0.009 0.000 0.199 57 G C -0.857 174.033 174.900 -0.017 0.000 1.085 57 G CA -0.346 44.748 45.100 -0.011 0.000 0.804 57 G HN 0.191 8.429 8.290 -0.003 0.050 0.671 58 I N 3.200 123.761 120.570 -0.014 0.000 2.452 58 I HA -0.125 4.032 4.170 -0.020 0.000 0.287 58 I C -1.846 174.249 176.117 -0.038 0.000 1.079 58 I CA 1.101 62.389 61.300 -0.020 0.000 1.387 58 I CB -0.235 37.759 38.000 -0.009 0.000 1.404 58 I HN -0.306 7.899 8.210 -0.008 0.000 0.522 59 V N 8.724 128.604 119.914 -0.057 0.000 2.349 59 V HA 0.313 4.505 4.120 -0.084 -0.123 0.284 59 V C -1.253 174.754 176.094 -0.146 0.000 1.014 59 V CA -1.572 60.675 62.300 -0.088 0.000 0.826 59 V CB 0.951 32.729 31.823 -0.076 0.000 1.009 59 V HN 0.517 8.677 8.190 -0.051 0.000 0.431 60 I N 8.370 128.805 120.570 -0.225 0.000 2.304 60 I HA 0.568 4.755 4.170 -0.330 -0.215 0.291 60 I C -0.927 174.784 176.117 -0.676 0.000 1.018 60 I CA -2.937 58.104 61.300 -0.431 0.000 1.260 60 I CB -0.938 36.772 38.000 -0.483 0.000 1.390 60 I HN 0.575 8.673 8.210 -0.186 0.000 0.475 61 R N 6.337 126.500 120.500 -0.562 0.000 2.275 61 R HA 0.380 4.587 4.340 -0.464 -0.146 0.326 61 R C -0.342 175.717 176.300 -0.403 0.000 0.973 61 R CA -1.750 54.083 56.100 -0.445 0.000 0.854 61 R CB 0.568 30.751 30.300 -0.195 0.000 1.156 61 R HN 0.912 8.832 8.270 -0.403 0.108 0.487 62 F N 5.456 125.418 119.950 0.019 0.000 2.371 62 F HA 0.250 4.920 4.527 0.059 -0.108 0.329 62 F C -0.125 175.701 175.800 0.043 0.000 1.107 62 F CA -0.917 57.114 58.000 0.052 0.000 1.137 62 F CB 1.513 40.571 39.000 0.097 0.000 1.214 62 F HN 1.036 8.948 8.300 -0.480 0.099 0.536 63 K N -1.108 119.434 120.400 0.237 0.000 2.426 63 K HA 0.402 4.788 4.320 0.110 0.000 0.251 63 K C -1.166 175.497 176.600 0.104 0.000 0.941 63 K CA -1.043 55.320 56.287 0.128 0.000 0.808 63 K CB 4.074 36.622 32.500 0.079 0.000 1.265 63 K HN 0.048 8.344 8.250 0.284 0.125 0.432 64 N N -0.593 118.143 118.700 0.060 0.000 2.669 64 N HA -0.455 4.370 4.740 0.014 -0.076 0.266 64 N C -1.199 174.325 175.510 0.023 0.000 1.024 64 N CA 0.954 54.021 53.050 0.029 0.000 0.766 64 N CB -2.353 36.144 38.487 0.016 0.000 0.898 64 N HN 0.283 8.579 8.380 0.052 0.115 0.548 65 L N -1.090 120.150 121.223 0.029 0.000 2.278 65 L HA -0.057 4.271 4.340 -0.020 0.000 0.287 65 L C -0.593 176.243 176.870 -0.057 0.000 1.072 65 L CA -0.601 54.233 54.840 -0.010 0.000 0.819 65 L CB 0.321 42.386 42.059 0.009 0.000 1.176 65 L HN -0.224 7.939 8.230 0.044 0.094 0.435 66 N N 5.997 124.637 118.700 -0.101 0.000 2.437 66 N HA 0.137 4.955 4.740 -0.091 -0.133 0.243 66 N C -0.948 174.469 175.510 -0.156 0.000 1.041 66 N CA -0.024 52.952 53.050 -0.123 0.000 0.940 66 N CB 1.389 39.789 38.487 -0.146 0.000 1.133 66 N HN 0.652 8.815 8.380 -0.115 0.148 0.506 67 I N 7.246 127.748 120.570 -0.113 0.000 2.328 67 I HA 0.481 4.811 4.170 -0.118 -0.231 0.287 67 I C -0.866 175.200 176.117 -0.085 0.000 1.012 67 I CA -1.027 60.212 61.300 -0.101 0.000 1.195 67 I CB 0.843 38.797 38.000 -0.076 0.000 1.350 67 I HN 0.943 8.988 8.210 -0.087 0.113 0.464 68 T N 2.524 117.029 114.554 -0.082 0.000 2.863 68 T HA 0.494 4.945 4.350 -0.054 -0.134 0.285 68 T C 0.177 174.869 174.700 -0.013 0.000 1.009 68 T CA -2.550 59.516 62.100 -0.055 0.000 0.989 68 T CB 2.729 71.550 68.868 -0.078 0.000 1.004 68 T HN 0.462 8.649 8.240 -0.089 0.000 0.455 69 G N 4.475 113.265 108.800 -0.017 0.000 2.309 69 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.183 69 G HA3 -0.256 3.854 3.960 0.008 -0.146 0.183 69 G C -1.565 173.324 174.900 -0.019 0.000 1.063 69 G CA 0.527 45.623 45.100 -0.007 0.000 0.768 69 G HN 0.237 8.936 8.290 -0.027 -0.425 0.490 70 L N -2.565 118.640 121.223 -0.030 0.000 2.663 70 L HA 0.472 4.789 4.340 -0.038 0.000 0.218 70 L C 0.637 177.489 176.870 -0.030 0.000 1.043 70 L CA 1.082 55.897 54.840 -0.041 0.000 0.876 70 L CB 1.646 43.663 42.059 -0.069 0.000 1.263 70 L HN -0.002 8.545 8.230 -0.031 -0.336 0.486 71 K N -1.471 118.912 120.400 -0.028 0.000 2.218 71 K HA -0.294 4.015 4.320 -0.017 0.000 0.205 71 K C -0.608 175.984 176.600 -0.014 0.000 1.046 71 K CA 2.577 58.850 56.287 -0.022 0.000 0.933 71 K CB -0.525 31.956 32.500 -0.032 0.000 0.728 71 K HN -0.682 7.782 8.250 -0.032 -0.234 0.454 72 N N -5.809 112.883 118.700 -0.014 0.000 2.453 72 N HA -0.006 4.729 4.740 -0.008 0.000 0.270 72 N C -0.390 175.117 175.510 -0.004 0.000 1.195 72 N CA -1.070 51.974 53.050 -0.010 0.000 0.902 72 N CB -0.430 38.049 38.487 -0.012 0.000 1.186 72 N HN -0.279 8.048 8.380 -0.017 0.042 0.510 73 Q N -0.728 119.072 119.800 0.000 0.000 2.500 73 Q HA -0.140 4.203 4.340 0.005 0.000 0.215 73 Q C -0.731 175.276 176.000 0.013 0.000 1.062 73 Q CA -0.402 55.406 55.803 0.008 0.000 0.996 73 Q CB 0.994 29.739 28.738 0.013 0.000 1.239 73 Q HN -0.268 7.856 8.270 -0.000 0.146 0.578 74 Q N -2.705 117.107 119.800 0.019 0.000 2.304 74 Q HA 0.336 4.863 4.340 0.005 -0.184 0.270 74 Q C -0.385 175.631 176.000 0.027 0.000 1.035 74 Q CA -0.958 54.854 55.803 0.014 0.000 0.781 74 Q CB 3.547 32.290 28.738 0.009 0.000 1.261 74 Q HN -0.010 8.275 8.270 0.024 0.000 0.444 75 I N 6.105 126.682 120.570 0.013 0.000 2.587 75 I HA -0.250 4.079 4.170 0.059 -0.124 0.284 75 I C 0.005 176.142 176.117 0.034 0.000 1.134 75 I CA 1.667 62.981 61.300 0.024 0.000 1.410 75 I CB 0.187 38.168 38.000 -0.031 0.000 1.392 75 I HN 0.445 8.651 8.210 -0.008 0.000 0.545 76 S N 9.242 124.982 115.700 0.067 0.000 2.371 76 S HA -0.047 4.456 4.470 0.056 0.000 0.221 76 S C -0.530 174.133 174.600 0.105 0.000 1.036 76 S CA 2.189 60.433 58.200 0.072 0.000 0.965 76 S CB 0.973 64.216 63.200 0.071 0.000 0.845 76 S HN 0.372 8.730 8.310 0.081 0.000 0.475 77 D N -1.782 118.703 120.400 0.141 0.000 2.583 77 D HA 0.181 4.987 4.640 0.277 0.000 0.248 77 D C -2.755 173.738 176.300 0.322 0.000 1.209 77 D CA -0.435 53.694 54.000 0.214 0.000 0.848 77 D CB 3.604 44.476 40.800 0.120 0.000 1.431 77 D HN -0.848 7.599 8.370 0.128 0.000 0.436 78 F N -2.985 116.965 119.950 0.001 0.000 2.639 78 F HA 0.633 5.345 4.527 -0.030 -0.204 0.320 78 F C -2.279 173.501 175.800 -0.034 0.000 1.128 78 F CA -2.469 55.521 58.000 -0.016 0.000 1.037 78 F CB 3.008 42.012 39.000 0.007 0.000 1.288 78 F HN -0.036 8.480 8.300 0.360 0.000 0.463 79 Q N 2.841 122.475 119.800 -0.275 0.000 2.309 79 Q HA 0.370 4.381 4.340 -0.548 0.000 0.270 79 Q C -1.830 173.995 176.000 -0.292 0.000 1.023 79 Q CA -1.301 54.285 55.803 -0.362 0.000 0.758 79 Q CB 2.148 30.757 28.738 -0.215 0.000 1.247 79 Q HN 0.820 8.900 8.270 -0.116 0.121 0.455 80 M N 6.265 125.674 119.600 -0.318 0.000 2.101 80 M HA 0.370 4.832 4.480 -0.274 -0.146 0.340 80 M C -1.105 175.121 176.300 -0.123 0.000 1.057 80 M CA -0.315 54.838 55.300 -0.245 0.000 0.984 80 M CB 2.253 34.697 32.600 -0.260 0.000 1.560 80 M HN 0.561 8.601 8.290 -0.416 0.000 0.435 81 D N 7.429 127.825 120.400 -0.007 0.000 2.481 81 D HA 0.444 5.085 4.640 0.002 0.000 0.246 81 D C -0.075 176.322 176.300 0.162 0.000 1.109 81 D CA -0.271 53.756 54.000 0.044 0.000 0.845 81 D CB 2.284 43.083 40.800 -0.002 0.000 1.160 81 D HN 0.650 9.029 8.370 0.016 0.000 0.534 82 T N 3.104 117.723 114.554 0.108 0.000 2.978 82 T HA -0.117 4.248 4.350 0.026 0.000 0.262 82 T C 0.517 175.185 174.700 -0.053 0.000 1.063 82 T CA 2.269 64.393 62.100 0.040 0.000 1.140 82 T CB 0.422 69.306 68.868 0.026 0.000 0.886 82 T HN 0.458 8.733 8.240 0.059 0.000 0.470 83 K N -2.037 118.345 120.400 -0.030 0.000 2.280 83 K HA -0.148 4.142 4.320 -0.049 0.000 0.202 83 K C -0.242 176.327 176.600 -0.050 0.000 1.047 83 K CA 1.961 58.223 56.287 -0.042 0.000 0.942 83 K CB -0.511 31.971 32.500 -0.031 0.000 0.739 83 K HN -0.060 8.183 8.250 -0.012 0.000 0.457 84 A N -3.636 119.157 122.820 -0.043 0.000 2.508 84 A HA 0.079 4.368 4.320 -0.051 0.000 0.250 84 A C -1.449 176.097 177.584 -0.063 0.000 1.208 84 A CA -0.707 51.303 52.037 -0.045 0.000 0.960 84 A CB 0.574 19.557 19.000 -0.028 0.000 1.099 84 A HN -0.427 7.672 8.150 -0.024 0.037 0.542 85 K N -2.989 117.344 120.400 -0.112 0.000 3.148 85 K HA -0.364 3.571 4.320 -0.707 -0.039 0.267 85 K C -1.365 175.258 176.600 0.038 0.000 0.996 85 K CA 0.988 57.090 56.287 -0.309 0.000 0.737 85 K CB -3.549 28.727 32.500 -0.373 0.000 1.308 85 K HN -0.412 7.641 8.250 -0.093 0.141 0.470 86 T N -4.979 109.715 114.554 0.233 0.000 2.876 86 T HA 0.381 4.794 4.350 0.106 0.000 0.289 86 T C -2.109 172.581 174.700 -0.015 0.000 1.014 86 T CA -1.297 60.868 62.100 0.109 0.000 0.986 86 T CB 3.222 72.085 68.868 -0.007 0.000 1.021 86 T HN -0.037 8.352 8.240 0.248 0.000 0.458 87 V N 4.386 124.111 119.914 -0.316 0.000 2.445 87 V HA 0.644 4.753 4.120 -0.395 -0.226 0.283 87 V C -1.977 173.741 176.094 -0.627 0.000 1.014 87 V CA -0.973 60.973 62.300 -0.590 0.000 0.852 87 V CB 2.393 33.639 31.823 -0.962 0.000 1.021 87 V HN 0.921 8.801 8.190 -0.338 0.107 0.435 88 L N 9.792 130.824 121.223 -0.318 0.000 2.276 88 L HA 0.959 5.388 4.340 -0.225 -0.224 0.286 88 L C -2.317 174.504 176.870 -0.081 0.000 1.024 88 L CA -1.669 53.054 54.840 -0.196 0.000 0.826 88 L CB 2.032 44.013 42.059 -0.131 0.000 1.211 88 L HN 0.475 8.552 8.230 -0.254 0.000 0.422 89 L N 3.056 124.271 121.223 -0.013 0.000 2.431 89 L HA 0.797 5.350 4.340 0.130 -0.135 0.266 89 L C -1.948 174.984 176.870 0.103 0.000 0.978 89 L CA -1.357 53.547 54.840 0.106 0.000 0.822 89 L CB 3.996 46.165 42.059 0.184 0.000 1.310 89 L HN 0.699 8.905 8.230 -0.039 0.000 0.409 90 K N 0.755 121.224 120.400 0.115 0.000 2.207 90 K HA 0.807 5.313 4.320 0.122 -0.113 0.255 90 K C -0.278 176.408 176.600 0.143 0.000 0.941 90 K CA -1.847 54.512 56.287 0.120 0.000 0.825 90 K CB 2.540 35.096 32.500 0.094 0.000 1.119 90 K HN 0.662 8.988 8.250 0.127 0.000 0.430 91 T N -0.665 114.002 114.554 0.188 0.000 2.885 91 T HA 0.514 5.045 4.350 0.119 -0.110 0.285 91 T C -1.296 173.482 174.700 0.130 0.000 1.019 91 T CA -1.824 60.372 62.100 0.159 0.000 1.010 91 T CB 2.284 71.267 68.868 0.191 0.000 1.022 91 T HN 0.605 8.990 8.240 0.242 0.000 0.466 92 K N -0.043 120.406 120.400 0.083 0.000 2.501 92 K HA 0.853 5.482 4.320 0.069 -0.267 0.252 92 K C -1.999 174.623 176.600 0.037 0.000 0.934 92 K CA -1.533 54.791 56.287 0.061 0.000 0.797 92 K CB 4.067 36.600 32.500 0.056 0.000 1.270 92 K HN 0.458 8.750 8.250 0.071 0.000 0.431 93 A N 1.101 123.936 122.820 0.025 0.000 2.583 93 A HA 0.180 4.506 4.320 0.010 0.000 0.292 93 A C -2.886 174.700 177.584 0.004 0.000 1.045 93 A CA 0.028 52.072 52.037 0.010 0.000 0.672 93 A CB 3.131 22.133 19.000 0.004 0.000 1.283 93 A HN -0.053 8.115 8.150 0.029 0.000 0.419 94 D N 0.539 120.938 120.400 -0.002 0.000 2.346 94 D HA -0.102 4.663 4.640 -0.009 -0.131 0.260 94 D C -1.262 175.036 176.300 -0.004 0.000 1.252 94 D CA -0.069 53.926 54.000 -0.008 0.000 0.895 94 D CB -0.459 40.331 40.800 -0.016 0.000 1.097 94 D HN 0.105 8.474 8.370 -0.002 0.000 0.489 95 L N 2.324 123.544 121.223 -0.005 0.000 2.307 95 L HA 0.179 4.639 4.340 0.006 -0.117 0.282 95 L C -1.473 175.418 176.870 0.034 0.000 1.051 95 L CA -1.127 53.715 54.840 0.003 0.000 0.804 95 L CB 2.272 44.321 42.059 -0.015 0.000 1.197 95 L HN 0.711 8.836 8.230 -0.008 0.101 0.431 96 H N 5.422 124.441 119.070 -0.085 0.000 2.762 96 H HA 0.565 5.306 4.556 -0.116 -0.255 0.310 96 H C -0.900 174.339 175.328 -0.149 0.000 1.004 96 H CA -2.531 53.452 56.048 -0.110 0.000 1.267 96 H CB 2.245 31.953 29.762 -0.089 0.000 1.437 96 H HN 0.449 8.778 8.280 0.082 0.000 0.498 97 I N 7.973 128.553 120.570 0.016 0.000 2.385 97 I HA 0.316 4.574 4.170 -0.197 -0.207 0.294 97 I C -1.180 174.750 176.117 -0.311 0.000 0.988 97 I CA -0.234 60.935 61.300 -0.218 0.000 1.265 97 I CB 1.997 39.787 38.000 -0.350 0.000 1.388 97 I HN 0.851 8.983 8.210 0.035 0.098 0.480 98 V N 5.519 125.246 119.914 -0.312 0.000 2.610 98 V HA 0.606 4.740 4.120 -0.284 -0.184 0.288 98 V C -1.043 174.953 176.094 -0.164 0.000 1.055 98 V CA -0.951 61.191 62.300 -0.264 0.000 0.902 98 V CB 2.220 33.871 31.823 -0.287 0.000 1.030 98 V HN 0.418 8.411 8.190 -0.262 0.039 0.448 99 G N 6.090 114.829 108.800 -0.102 0.000 2.510 99 G HA2 0.419 4.378 3.960 -0.014 0.000 0.277 99 G HA3 0.419 4.510 3.960 0.014 -0.123 0.277 99 G C -2.990 171.964 174.900 0.089 0.000 1.223 99 G CA 0.621 45.721 45.100 -0.001 0.000 0.887 99 G HN 0.651 8.861 8.290 -0.134 0.000 0.485 100 D N 0.579 121.061 120.400 0.136 0.000 2.340 100 D HA 0.842 5.712 4.640 0.152 -0.139 0.251 100 D C -0.771 175.708 176.300 0.299 0.000 1.080 100 D CA 0.497 54.600 54.000 0.172 0.000 0.971 100 D CB 3.501 44.371 40.800 0.117 0.000 1.137 100 D HN 0.342 8.904 8.370 0.118 -0.121 0.475 101 I N -0.489 120.238 120.570 0.261 0.000 2.610 101 I HA 0.249 4.642 4.170 0.372 0.000 0.289 101 I C -2.914 173.269 176.117 0.110 0.000 1.163 101 I CA -0.902 60.574 61.300 0.293 0.000 1.044 101 I CB 3.794 42.026 38.000 0.388 0.000 1.251 101 I HN 0.395 8.718 8.210 0.188 0.000 0.424 102 V N 9.381 129.287 119.914 -0.013 0.000 2.378 102 V HA 0.515 4.860 4.120 0.048 -0.196 0.288 102 V C -1.354 174.699 176.094 -0.068 0.000 1.016 102 V CA -1.987 60.301 62.300 -0.020 0.000 0.840 102 V CB 1.946 33.746 31.823 -0.038 0.000 0.994 102 V HN 0.646 8.650 8.190 -0.114 0.118 0.431 103 I N 9.006 129.593 120.570 0.029 0.000 2.310 103 I HA 0.116 4.256 4.170 -0.051 0.000 0.287 103 I C -1.478 174.651 176.117 0.021 0.000 1.073 103 I CA -0.880 60.438 61.300 0.030 0.000 1.216 103 I CB -0.020 38.056 38.000 0.127 0.000 1.415 103 I HN 0.445 8.610 8.210 0.110 0.111 0.480 104 E N 8.870 129.044 120.200 -0.042 0.000 2.055 104 E HA 0.380 4.827 4.350 -0.074 -0.142 0.274 104 E C -1.332 175.238 176.600 -0.049 0.000 0.949 104 E CA -1.952 54.412 56.400 -0.059 0.000 0.775 104 E CB 1.845 31.504 29.700 -0.069 0.000 1.097 104 E HN 0.565 8.883 8.360 -0.071 0.000 0.404 105 L N 8.843 130.037 121.223 -0.048 0.000 2.283 105 L HA 0.159 4.486 4.340 -0.021 0.000 0.287 105 L C 0.463 177.309 176.870 -0.040 0.000 1.073 105 L CA -0.219 54.602 54.840 -0.031 0.000 0.822 105 L CB -0.658 41.391 42.059 -0.017 0.000 1.186 105 L HN 0.593 8.684 8.230 -0.070 0.097 0.436 106 T N 5.810 120.345 114.554 -0.032 0.000 2.857 106 T HA -0.280 4.048 4.350 -0.036 0.000 0.266 106 T C 0.970 175.655 174.700 -0.024 0.000 1.048 106 T CA 3.812 65.894 62.100 -0.030 0.000 1.139 106 T CB 0.202 69.055 68.868 -0.025 0.000 0.874 106 T HN 0.312 8.432 8.240 -0.028 0.103 0.455 107 E N -0.910 119.280 120.200 -0.017 0.000 2.112 107 E HA -0.149 4.194 4.350 -0.012 0.000 0.190 107 E C 0.810 177.401 176.600 -0.014 0.000 0.979 107 E CA 2.519 58.912 56.400 -0.012 0.000 0.814 107 E CB -0.521 29.175 29.700 -0.006 0.000 0.762 107 E HN 0.085 8.435 8.360 -0.016 0.000 0.460 108 Q N -3.022 116.768 119.800 -0.017 0.000 2.424 108 Q HA -0.031 4.301 4.340 -0.013 0.000 0.204 108 Q C -0.457 175.521 176.000 -0.038 0.000 0.933 108 Q CA -0.317 55.475 55.803 -0.019 0.000 0.929 108 Q CB 0.088 28.820 28.738 -0.009 0.000 1.037 108 Q HN -0.207 8.053 8.270 -0.016 0.000 0.511 109 S N -1.822 113.851 115.700 -0.044 0.000 3.711 109 S HA -0.283 4.188 4.470 -0.054 -0.034 0.374 109 S C -1.306 173.241 174.600 -0.088 0.000 0.969 109 S CA 1.364 59.530 58.200 -0.057 0.000 1.198 109 S CB -1.362 61.811 63.200 -0.044 0.000 0.903 109 S HN -0.290 7.834 8.310 -0.038 0.164 0.493 110 K N -1.446 118.884 120.400 -0.117 0.000 2.499 110 K HA 0.340 4.541 4.320 -0.198 0.000 0.277 110 K C -2.637 173.821 176.600 -0.236 0.000 1.025 110 K CA -1.500 54.664 56.287 -0.205 0.000 0.900 110 K CB 3.822 36.164 32.500 -0.263 0.000 1.494 110 K HN -0.073 8.120 8.250 -0.096 0.000 0.442 111 S N -2.047 113.427 115.700 -0.376 0.000 2.533 111 S HA 0.524 5.086 4.470 -0.186 -0.203 0.271 111 S C -1.757 172.577 174.600 -0.443 0.000 1.143 111 S CA -1.502 56.526 58.200 -0.288 0.000 0.891 111 S CB 2.661 65.766 63.200 -0.160 0.000 1.105 111 S HN -0.342 7.668 8.310 -0.501 0.000 0.468 112 F N 0.973 120.910 119.950 -0.022 0.000 2.603 112 F HA 0.354 4.876 4.527 -0.007 0.000 0.317 112 F C -1.273 174.521 175.800 -0.010 0.000 1.066 112 F CA -1.070 56.923 58.000 -0.012 0.000 0.941 112 F CB 5.019 44.013 39.000 -0.009 0.000 1.291 112 F HN 0.302 8.513 8.300 0.041 0.113 0.472 113 T N 1.022 115.734 114.554 0.263 0.000 3.032 113 T HA 0.754 5.375 4.350 0.121 -0.199 0.312 113 T C -1.212 173.556 174.700 0.113 0.000 1.078 113 T CA -1.240 60.944 62.100 0.140 0.000 1.028 113 T CB 3.013 71.938 68.868 0.096 0.000 1.091 113 T HN -0.058 8.394 8.240 0.353 0.000 0.457 114 G N 2.516 111.375 108.800 0.098 0.000 2.578 114 G HA2 0.236 4.237 3.960 0.067 0.000 0.302 114 G HA3 0.236 4.234 3.960 0.063 0.000 0.302 114 G C -3.477 171.486 174.900 0.105 0.000 1.243 114 G CA 0.182 45.331 45.100 0.081 0.000 0.843 114 G HN 0.481 8.836 8.290 0.110 0.000 0.486 115 L N -0.367 120.915 121.223 0.100 0.000 2.322 115 L HA 0.533 5.077 4.340 0.127 -0.128 0.279 115 L C -2.077 174.908 176.870 0.192 0.000 1.036 115 L CA -1.055 53.856 54.840 0.118 0.000 0.807 115 L CB 3.207 45.306 42.059 0.067 0.000 1.226 115 L HN -0.068 8.208 8.230 0.076 0.000 0.433 116 Y N 6.804 127.134 120.300 0.049 0.000 2.331 116 Y HA 0.391 4.963 4.550 0.038 0.000 0.334 116 Y C -2.662 173.239 175.900 0.001 0.000 0.960 116 Y CA -2.208 55.912 58.100 0.034 0.000 1.130 116 Y CB 2.936 41.428 38.460 0.054 0.000 1.164 116 Y HN 1.210 9.502 8.280 0.206 0.111 0.458 117 T N 11.450 125.868 114.554 -0.228 0.000 2.906 117 T HA 0.636 4.936 4.350 -0.464 -0.228 0.302 117 T C -2.111 172.416 174.700 -0.287 0.000 1.002 117 T CA -1.118 60.791 62.100 -0.318 0.000 0.988 117 T CB 1.404 70.237 68.868 -0.057 0.000 0.972 117 T HN 0.200 8.508 8.240 0.113 0.000 0.447 118 A N 5.706 128.277 122.820 -0.414 0.000 2.401 118 A HA 0.753 5.231 4.320 -0.068 -0.199 0.310 118 A C -2.637 174.876 177.584 -0.119 0.000 1.075 118 A CA -2.407 49.527 52.037 -0.172 0.000 0.746 118 A CB 4.203 23.160 19.000 -0.071 0.000 1.277 118 A HN 0.626 8.447 8.150 -0.548 0.000 0.425 119 D N 1.839 122.165 120.400 -0.124 0.000 2.616 119 D HA 0.975 5.776 4.640 -0.135 -0.241 0.238 119 D C -0.965 175.278 176.300 -0.094 0.000 1.354 119 D CA 0.054 53.950 54.000 -0.173 0.000 0.970 119 D CB 4.270 44.845 40.800 -0.376 0.000 1.369 119 D HN 0.031 8.351 8.370 -0.084 0.000 0.585 120 T N 3.519 118.040 114.554 -0.055 0.000 2.733 120 T HA 0.197 4.525 4.350 -0.035 0.000 0.312 120 T C -2.365 172.328 174.700 -0.012 0.000 1.590 120 T CA -0.496 61.587 62.100 -0.027 0.000 1.005 120 T CB 2.062 70.926 68.868 -0.007 0.000 1.528 120 T HN 0.606 8.818 8.240 -0.047 0.000 0.496 121 N N 2.595 121.294 118.700 -0.001 0.000 2.488 121 N HA 0.290 5.165 4.740 0.005 -0.132 0.274 121 N C -1.182 174.342 175.510 0.024 0.000 1.111 121 N CA 1.024 54.080 53.050 0.009 0.000 0.974 121 N CB 1.169 39.663 38.487 0.012 0.000 1.089 121 N HN 0.315 8.694 8.380 -0.002 0.000 0.465 122 V N 4.431 124.362 119.914 0.029 0.000 2.350 122 V HA 0.188 4.341 4.120 0.055 0.000 0.285 122 V C -0.978 175.160 176.094 0.073 0.000 1.014 122 V CA -1.269 61.060 62.300 0.049 0.000 0.831 122 V CB 0.305 32.150 31.823 0.037 0.000 1.000 122 V HN 0.557 8.759 8.190 0.021 0.000 0.433 123 I N 8.080 128.702 120.570 0.087 0.000 2.330 123 I HA 0.669 5.144 4.170 0.109 -0.239 0.286 123 I C -0.842 175.358 176.117 0.138 0.000 1.025 123 I CA -1.262 60.100 61.300 0.103 0.000 1.197 123 I CB 0.433 38.479 38.000 0.077 0.000 1.358 123 I HN 0.543 8.800 8.210 0.078 0.000 0.467 124 G N 5.848 114.767 108.800 0.198 0.000 2.519 124 G HA2 0.699 4.762 3.960 0.172 0.000 0.307 124 G HA3 0.699 4.860 3.960 0.335 0.000 0.307 124 G C -3.167 171.833 174.900 0.165 0.000 1.266 124 G CA -1.607 43.627 45.100 0.225 0.000 0.970 124 G HN 0.304 8.726 8.290 0.219 0.000 0.481 125 A N 0.711 123.576 122.820 0.075 0.000 2.317 125 A HA 0.386 4.733 4.320 0.044 0.000 0.327 125 A C -2.305 175.233 177.584 -0.076 0.000 1.178 125 A CA -1.796 50.249 52.037 0.014 0.000 0.817 125 A CB 2.427 21.429 19.000 0.004 0.000 1.189 125 A HN 0.323 8.407 8.150 0.076 0.111 0.489 126 V N 1.876 121.741 119.914 -0.082 0.000 2.531 126 V HA 0.741 5.021 4.120 -0.140 -0.243 0.301 126 V C -0.925 175.152 176.094 -0.029 0.000 1.034 126 V CA -1.559 60.678 62.300 -0.105 0.000 0.865 126 V CB 2.908 34.630 31.823 -0.168 0.000 0.995 126 V HN 0.255 8.319 8.190 -0.022 0.112 0.424 127 R N 5.775 126.256 120.500 -0.032 0.000 2.393 127 R HA 0.554 4.946 4.340 -0.169 -0.153 0.315 127 R C -1.128 175.185 176.300 0.021 0.000 0.952 127 R CA -1.257 54.798 56.100 -0.074 0.000 0.842 127 R CB 1.439 31.691 30.300 -0.080 0.000 1.163 127 R HN 0.218 8.465 8.270 -0.038 0.000 0.450 128 Y N 0.310 120.594 120.300 -0.027 0.000 2.513 128 Y HA 0.415 4.958 4.550 -0.012 0.000 0.340 128 Y C -1.916 173.999 175.900 0.025 0.000 1.055 128 Y CA -2.243 55.848 58.100 -0.015 0.000 1.020 128 Y CB 2.966 41.404 38.460 -0.037 0.000 1.301 128 Y HN 0.454 8.423 8.280 -0.520 0.000 0.453 129 G N 0.133 109.060 108.800 0.212 0.000 2.476 129 G HA2 0.293 4.478 3.960 0.182 0.000 0.286 129 G HA3 0.293 4.309 3.960 0.123 0.017 0.286 129 G C -2.104 173.003 174.900 0.344 0.000 1.177 129 G CA -1.140 44.081 45.100 0.202 0.000 0.870 129 G HN 0.233 8.645 8.290 0.204 0.000 0.528 130 Y N -1.700 118.640 120.300 0.067 0.000 2.396 130 Y HA 0.955 5.785 4.550 0.073 -0.236 0.332 130 Y C -2.708 173.299 175.900 0.179 0.000 1.034 130 Y CA -3.236 54.933 58.100 0.114 0.000 1.057 130 Y CB 1.553 40.070 38.460 0.095 0.000 1.220 130 Y HN -0.094 8.228 8.280 0.262 0.115 0.440 131 N N 0.602 119.387 118.700 0.143 0.000 2.469 131 N HA 0.320 4.949 4.740 -0.186 0.000 0.286 131 N C -1.865 173.705 175.510 0.099 0.000 1.275 131 N CA -1.609 51.442 53.050 0.001 0.000 0.790 131 N CB 3.922 42.399 38.487 -0.016 0.000 1.446 131 N HN 0.143 8.688 8.380 0.275 0.000 0.501 132 L N -1.207 119.996 121.223 -0.035 0.000 2.342 132 L HA 0.514 4.985 4.340 -0.056 -0.165 0.276 132 L C -0.577 176.274 176.870 -0.032 0.000 0.997 132 L CA -0.791 54.007 54.840 -0.070 0.000 0.838 132 L CB 1.009 42.974 42.059 -0.158 0.000 1.224 132 L HN 0.269 8.454 8.230 -0.075 0.000 0.416 133 K N 3.392 123.797 120.400 0.008 0.000 2.498 133 K HA 0.292 4.601 4.320 -0.018 0.000 0.254 133 K C -1.645 174.955 176.600 -0.000 0.000 0.933 133 K CA -1.524 54.763 56.287 0.000 0.000 0.806 133 K CB 4.438 36.941 32.500 0.005 0.000 1.301 133 K HN -0.303 7.974 8.250 0.044 0.000 0.432 134 N N 3.787 122.468 118.700 -0.031 0.000 2.468 134 N HA -0.135 4.749 4.740 -0.058 -0.178 0.265 134 N C -0.229 175.196 175.510 -0.142 0.000 1.199 134 N CA 1.215 54.224 53.050 -0.069 0.000 0.928 134 N CB 0.606 39.060 38.487 -0.054 0.000 1.059 134 N HN 0.375 8.737 8.380 -0.030 0.000 0.467 135 D N 3.074 123.276 120.400 -0.331 0.000 2.169 135 D HA -0.163 4.303 4.640 -0.289 0.000 0.253 135 D C 0.419 176.586 176.300 -0.221 0.000 1.257 135 D CA 1.186 54.930 54.000 -0.427 0.000 0.976 135 D CB 1.344 41.511 40.800 -1.054 0.000 1.195 135 D HN 0.283 8.305 8.370 -0.412 0.100 0.534 136 D N -2.721 117.574 120.400 -0.175 0.000 2.349 136 D HA -0.088 4.507 4.640 -0.076 0.000 0.224 136 D C -0.348 175.905 176.300 -0.078 0.000 1.029 136 D CA 1.873 55.817 54.000 -0.092 0.000 0.879 136 D CB -0.002 40.764 40.800 -0.057 0.000 0.906 136 D HN 0.298 8.548 8.370 -0.200 0.000 0.528 137 N N -3.519 115.117 118.700 -0.107 0.000 2.294 137 N HA 0.022 4.738 4.740 -0.040 0.000 0.186 137 N C 0.526 176.005 175.510 -0.053 0.000 1.107 137 N CA -0.038 52.975 53.050 -0.062 0.000 0.884 137 N CB 0.015 38.477 38.487 -0.041 0.000 1.030 137 N HN -0.306 7.870 8.380 -0.177 0.097 0.482 138 G N -1.244 107.508 108.800 -0.079 0.000 2.154 138 G HA2 -0.337 3.591 3.960 -0.054 0.000 0.186 138 G HA3 -0.337 3.604 3.960 -0.032 0.000 0.186 138 G C -1.093 173.784 174.900 -0.037 0.000 1.000 138 G CA -0.229 44.840 45.100 -0.051 0.000 0.664 138 G HN -0.650 7.459 8.290 -0.124 0.106 0.513 139 V N 2.294 122.177 119.914 -0.052 0.000 2.370 139 V HA 0.011 4.152 4.120 0.035 0.000 0.279 139 V C -1.042 175.088 176.094 0.060 0.000 1.029 139 V CA -1.133 61.185 62.300 0.030 0.000 0.870 139 V CB 1.157 33.054 31.823 0.123 0.000 0.984 139 V HN 0.030 8.465 8.190 -0.114 -0.314 0.451 140 Q N 8.193 128.033 119.800 0.066 0.000 2.318 140 Q HA -0.279 4.267 4.340 0.027 -0.190 0.270 140 Q C -0.777 175.323 176.000 0.167 0.000 1.237 140 Q CA 0.222 56.062 55.803 0.061 0.000 0.937 140 Q CB -0.677 28.065 28.738 0.007 0.000 1.375 140 Q HN 0.670 8.968 8.270 0.047 0.000 0.452 141 H N 6.576 125.652 119.070 0.009 0.000 2.408 141 H HA 0.025 4.630 4.556 0.082 0.000 0.345 141 H C -0.907 174.466 175.328 0.075 0.000 1.547 141 H CA -0.703 55.381 56.048 0.060 0.000 1.447 141 H CB 2.196 32.000 29.762 0.071 0.000 1.686 141 H HN 0.389 8.679 8.280 0.173 0.093 0.625 142 F N -0.574 119.441 119.950 0.108 0.000 2.427 142 F HA 0.380 5.056 4.527 0.032 -0.129 0.348 142 F C -1.023 174.774 175.800 -0.004 0.000 1.125 142 F CA -2.802 55.203 58.000 0.009 0.000 0.989 142 F CB 1.528 40.445 39.000 -0.138 0.000 1.165 142 F HN 0.057 8.534 8.300 0.294 0.000 0.442 143 E N 7.489 127.922 120.200 0.388 0.000 2.070 143 E HA 0.052 4.479 4.350 0.128 0.000 0.282 143 E C -1.507 175.145 176.600 0.087 0.000 1.104 143 E CA -0.870 55.636 56.400 0.176 0.000 0.876 143 E CB 0.905 30.682 29.700 0.129 0.000 1.055 143 E HN 0.786 9.323 8.360 0.476 0.109 0.401 144 V N 8.468 128.368 119.914 -0.023 0.000 2.339 144 V HA 0.173 4.219 4.120 -0.124 0.000 0.261 144 V C -1.304 174.774 176.094 -0.027 0.000 1.058 144 V CA -1.033 61.202 62.300 -0.108 0.000 0.897 144 V CB 0.824 32.507 31.823 -0.234 0.000 1.052 144 V HN 0.206 8.390 8.190 -0.011 0.000 0.480 145 Q N 9.312 129.142 119.800 0.050 0.000 2.535 145 Q HA 0.094 4.461 4.340 0.046 0.000 0.228 145 Q C -1.796 174.240 176.000 0.061 0.000 1.062 145 Q CA -1.939 53.904 55.803 0.067 0.000 0.967 145 Q CB -0.671 28.127 28.738 0.099 0.000 1.273 145 Q HN -0.005 8.326 8.270 0.101 0.000 0.554 146 P HA -0.019 4.429 4.420 0.046 0.000 0.269 146 P C -0.960 176.393 177.300 0.089 0.000 1.263 146 P CA 0.014 63.151 63.100 0.061 0.000 0.813 146 P CB -0.070 31.664 31.700 0.056 0.000 0.868 147 E N 4.005 124.261 120.200 0.094 0.000 2.409 147 E HA -0.011 4.665 4.350 0.211 -0.199 0.257 147 E C -0.234 176.420 176.600 0.090 0.000 1.150 147 E CA -0.454 56.027 56.400 0.134 0.000 0.942 147 E CB 0.607 30.369 29.700 0.102 0.000 0.979 147 E HN -0.036 8.355 8.360 0.052 0.000 0.447 148 T N -0.794 113.794 114.554 0.057 0.000 2.881 148 T HA 0.337 4.733 4.350 0.078 0.000 0.291 148 T C -0.577 174.101 174.700 -0.036 0.000 0.990 148 T CA -1.778 60.331 62.100 0.015 0.000 0.976 148 T CB 1.810 70.649 68.868 -0.048 0.000 0.970 148 T HN -0.026 8.231 8.240 0.061 0.020 0.438 149 F N 6.234 126.142 119.950 -0.071 0.000 2.484 149 F HA 0.255 4.635 4.527 -0.246 0.000 0.360 149 F C -0.753 175.018 175.800 -0.049 0.000 1.101 149 F CA -0.357 57.576 58.000 -0.110 0.000 1.251 149 F CB 0.710 39.692 39.000 -0.031 0.000 1.132 149 F HN 0.470 8.961 8.300 0.318 0.000 0.570 150 T N 5.811 120.291 114.554 -0.123 0.000 3.201 150 T HA 0.138 4.268 4.350 -0.367 0.000 0.338 150 T C -0.577 174.144 174.700 0.036 0.000 1.095 150 T CA -0.206 61.792 62.100 -0.169 0.000 1.426 150 T CB 0.438 69.211 68.868 -0.158 0.000 0.956 150 T HN 0.276 8.524 8.240 0.013 0.000 0.551 151 c N 4.818 123.517 118.600 0.166 0.000 2.674 151 c HA -0.266 4.431 4.570 0.212 0.000 0.405 151 c C 0.049 174.198 174.090 0.100 0.000 1.285 151 c CA 2.262 58.700 56.329 0.182 0.000 1.845 151 c CB 0.266 42.907 42.510 0.218 0.000 2.689 151 c HN 0.618 8.997 8.230 0.247 0.000 0.643 152 E N 2.370 122.629 120.200 0.098 0.000 3.100 152 E HA 0.242 4.623 4.350 0.052 0.000 0.191 152 E C -0.742 175.896 176.600 0.064 0.000 1.097 152 E CA 0.248 56.688 56.400 0.067 0.000 1.339 152 E CB 1.825 31.562 29.700 0.062 0.000 1.330 152 E HN 0.268 8.700 8.360 0.119 0.000 0.511 153 S N -3.058 112.684 115.700 0.070 0.000 2.656 153 S HA 0.198 4.702 4.470 0.056 0.000 0.273 153 S C -1.612 173.026 174.600 0.062 0.000 1.168 153 S CA -1.314 56.921 58.200 0.059 0.000 0.817 153 S CB 1.175 64.404 63.200 0.047 0.000 1.146 153 S HN -0.171 8.188 8.310 0.081 0.000 0.475 154 I N -2.581 118.019 120.570 0.051 0.000 4.026 154 I HA 0.653 4.989 4.170 0.050 -0.137 0.324 154 I C 0.066 176.202 176.117 0.033 0.000 1.474 154 I CA -1.407 59.921 61.300 0.046 0.000 1.107 154 I CB 1.162 39.192 38.000 0.049 0.000 1.345 154 I HN 0.282 8.519 8.210 0.045 0.000 0.531 155 G N 3.536 112.354 108.800 0.030 0.000 2.660 155 G HA2 -0.463 3.510 3.960 0.021 0.000 0.321 155 G HA3 -0.463 3.508 3.960 0.018 0.000 0.321 155 G C -0.901 174.010 174.900 0.018 0.000 1.246 155 G CA 1.242 46.355 45.100 0.022 0.000 1.000 155 G HN -0.643 7.668 8.290 0.034 0.000 0.550 156 E N 2.827 123.033 120.200 0.011 0.000 2.103 156 E HA 0.340 4.696 4.350 0.011 0.000 0.254 156 E C -1.794 174.809 176.600 0.006 0.000 0.940 156 E CA -3.365 53.039 56.400 0.007 0.000 0.771 156 E CB 0.532 30.232 29.700 0.000 0.000 1.153 156 E HN 0.040 8.405 8.360 0.007 0.000 0.428 157 P HA 0.009 4.440 4.420 0.018 0.000 0.269 157 P C -1.550 175.760 177.300 0.017 0.000 1.263 157 P CA -0.331 62.782 63.100 0.021 0.000 0.813 157 P CB -0.276 31.445 31.700 0.035 0.000 0.868 158 K N 5.841 126.243 120.400 0.003 0.000 2.257 158 K HA 0.196 4.518 4.320 0.003 0.000 0.270 158 K C -1.231 175.379 176.600 0.016 0.000 1.098 158 K CA -1.128 55.157 56.287 -0.005 0.000 0.943 158 K CB 0.385 32.861 32.500 -0.039 0.000 1.316 158 K HN -0.305 7.940 8.250 -0.009 0.000 0.447 159 I N 5.745 126.344 120.570 0.050 0.000 2.472 159 I HA -0.053 4.212 4.170 0.158 0.000 0.290 159 I C -0.667 175.497 176.117 0.079 0.000 1.016 159 I CA 0.089 61.452 61.300 0.105 0.000 1.348 159 I CB 1.646 39.713 38.000 0.112 0.000 1.417 159 I HN -0.008 8.226 8.210 0.041 0.000 0.521 160 T N 8.676 123.295 114.554 0.109 0.000 3.176 160 T HA 0.272 4.655 4.350 0.055 0.000 0.337 160 T C -1.330 173.437 174.700 0.112 0.000 0.957 160 T CA -0.867 61.275 62.100 0.071 0.000 1.092 160 T CB 0.238 69.118 68.868 0.021 0.000 1.018 160 T HN 0.207 8.554 8.240 0.178 0.000 0.473 161 L N 5.330 126.619 121.223 0.110 0.000 2.379 161 L HA 0.412 4.994 4.340 0.179 -0.135 0.269 161 L C 0.191 177.098 176.870 0.062 0.000 1.084 161 L CA -1.213 53.697 54.840 0.117 0.000 0.802 161 L CB 1.123 43.236 42.059 0.090 0.000 1.175 161 L HN 0.446 8.726 8.230 0.083 0.000 0.448 162 S N 0.313 116.048 115.700 0.059 0.000 2.563 162 S HA -0.190 4.298 4.470 0.030 0.000 0.269 162 S C 1.253 175.859 174.600 0.009 0.000 1.364 162 S CA 0.568 58.787 58.200 0.032 0.000 1.010 162 S CB 1.408 64.628 63.200 0.033 0.000 0.877 162 S HN 0.013 8.374 8.310 0.085 0.000 0.549 163 S N 2.344 118.046 115.700 0.002 0.000 2.419 163 S HA -0.216 4.249 4.470 -0.009 0.000 0.233 163 S C 1.264 175.850 174.600 -0.024 0.000 1.016 163 S CA 2.826 61.021 58.200 -0.009 0.000 0.974 163 S CB -0.043 63.154 63.200 -0.005 0.000 0.786 163 S HN 0.595 8.909 8.310 0.007 0.000 0.492 164 D N 0.943 121.330 120.400 -0.023 0.000 2.149 164 D HA -0.111 4.503 4.640 -0.043 0.000 0.206 164 D C 2.006 178.252 176.300 -0.091 0.000 0.967 164 D CA 3.074 57.049 54.000 -0.041 0.000 0.848 164 D CB -0.360 40.431 40.800 -0.016 0.000 0.998 164 D HN -0.158 8.177 8.370 -0.009 0.029 0.474 165 L N 0.085 121.265 121.223 -0.072 0.000 2.023 165 L HA -0.225 3.989 4.340 -0.211 0.000 0.205 165 L C 1.336 178.126 176.870 -0.132 0.000 1.073 165 L CA 2.702 57.472 54.840 -0.117 0.000 0.745 165 L CB -0.653 41.391 42.059 -0.026 0.000 0.900 165 L HN -0.406 7.806 8.230 -0.029 0.000 0.435 166 S N -1.933 113.730 115.700 -0.061 0.000 2.387 166 S HA -0.381 4.064 4.470 -0.042 0.000 0.230 166 S C 2.324 176.879 174.600 -0.076 0.000 1.035 166 S CA 3.972 62.142 58.200 -0.048 0.000 1.014 166 S CB -0.519 62.673 63.200 -0.013 0.000 0.836 166 S HN 0.347 8.531 8.310 -0.030 0.107 0.466 167 S N 0.944 116.593 115.700 -0.086 0.000 2.406 167 S HA -0.160 4.273 4.470 -0.063 0.000 0.228 167 S C 1.595 176.112 174.600 -0.138 0.000 1.020 167 S CA 2.654 60.802 58.200 -0.086 0.000 0.965 167 S CB -0.223 62.939 63.200 -0.064 0.000 0.798 167 S HN -0.645 7.603 8.310 -0.078 0.015 0.488 168 A N 1.374 124.048 122.820 -0.244 0.000 2.014 168 A HA -0.224 3.910 4.320 -0.309 0.000 0.218 168 A C 1.619 178.964 177.584 -0.398 0.000 1.163 168 A CA 2.537 54.310 52.037 -0.440 0.000 0.652 168 A CB -0.500 17.964 19.000 -0.893 0.000 0.808 168 A HN -0.400 7.505 8.150 -0.234 0.105 0.449 169 L N -2.285 118.775 121.223 -0.271 0.000 2.071 169 L HA -0.310 3.951 4.340 -0.132 0.000 0.201 169 L C 1.939 178.767 176.870 -0.070 0.000 1.076 169 L CA 2.596 57.351 54.840 -0.142 0.000 0.755 169 L CB 0.006 42.009 42.059 -0.093 0.000 0.915 169 L HN -0.116 7.850 8.230 -0.242 0.119 0.445 170 E N -1.819 118.344 120.200 -0.061 0.000 2.160 170 E HA -0.358 3.979 4.350 -0.021 0.000 0.195 170 E C 2.247 178.831 176.600 -0.026 0.000 0.991 170 E CA 2.863 59.243 56.400 -0.033 0.000 0.810 170 E CB -0.861 28.822 29.700 -0.029 0.000 0.742 170 E HN -0.014 8.301 8.360 -0.075 0.000 0.466 171 K N -3.798 116.578 120.400 -0.041 0.000 2.305 171 K HA -0.145 4.168 4.320 -0.012 0.000 0.199 171 K C 1.138 177.738 176.600 0.000 0.000 1.047 171 K CA 1.855 58.129 56.287 -0.022 0.000 0.976 171 K CB -0.231 32.251 32.500 -0.030 0.000 0.765 171 K HN -0.412 7.771 8.250 -0.069 0.025 0.474 172 D N -1.540 118.860 120.400 -0.000 0.000 2.249 172 D HA -0.036 4.646 4.640 0.071 0.000 0.205 172 D C 1.385 177.711 176.300 0.043 0.000 0.962 172 D CA 2.030 56.062 54.000 0.052 0.000 0.860 172 D CB 0.538 41.403 40.800 0.109 0.000 0.955 172 D HN -0.468 7.712 8.370 -0.035 0.169 0.505 173 S N -1.899 113.814 115.700 0.021 0.000 2.468 173 S HA 0.128 4.614 4.470 0.026 0.000 0.226 173 S C 0.556 175.164 174.600 0.014 0.000 1.051 173 S CA 0.514 58.726 58.200 0.019 0.000 0.943 173 S CB 1.557 64.765 63.200 0.014 0.000 0.810 173 S HN -0.083 8.231 8.310 0.007 0.000 0.509 174 G N -0.737 108.068 108.800 0.008 0.000 2.143 174 G HA2 -0.267 3.696 3.960 0.006 0.000 0.175 174 G HA3 -0.267 3.698 3.960 0.009 0.000 0.175 174 G C 0.100 175.002 174.900 0.004 0.000 1.004 174 G CA 0.182 45.286 45.100 0.007 0.000 0.671 174 G HN -0.256 7.930 8.290 0.004 0.107 0.512 175 N N 0.659 119.360 118.700 0.001 0.000 2.336 175 N HA -0.094 4.648 4.740 0.002 0.000 0.177 175 N C 0.583 176.092 175.510 -0.002 0.000 1.018 175 N CA 0.324 53.374 53.050 0.000 0.000 0.878 175 N CB 0.590 39.077 38.487 0.000 0.000 0.997 175 N HN -0.275 8.104 8.380 -0.000 0.000 0.433 176 N N -4.380 114.317 118.700 -0.006 0.000 2.900 176 N HA -0.339 4.734 4.740 -0.011 -0.340 0.240 176 N C -1.405 174.100 175.510 -0.007 0.000 0.953 176 N CA 1.927 54.973 53.050 -0.007 0.000 0.950 176 N CB -1.059 37.426 38.487 -0.004 0.000 1.102 176 N HN 0.018 8.284 8.380 -0.008 0.110 0.593 177 S N -3.438 112.259 115.700 -0.006 0.000 2.874 177 S HA -0.020 4.446 4.470 -0.006 0.000 0.257 177 S C -0.890 173.708 174.600 -0.003 0.000 0.975 177 S CA -0.173 58.024 58.200 -0.004 0.000 1.326 177 S CB 0.888 64.087 63.200 -0.001 0.000 1.215 177 S HN -0.120 8.096 8.310 -0.006 0.090 0.679 178 L N -0.255 120.965 121.223 -0.006 0.000 3.509 178 L HA -0.350 3.987 4.340 -0.005 0.000 0.608 178 L C -1.401 175.471 176.870 0.004 0.000 1.032 178 L CA 0.497 55.335 54.840 -0.004 0.000 1.125 178 L CB -0.144 41.911 42.059 -0.006 0.000 1.218 178 L HN -0.300 7.925 8.230 -0.009 0.000 0.727 179 E N 3.461 123.665 120.200 0.005 0.000 2.398 179 E HA -0.017 4.338 4.350 0.008 0.000 0.263 179 E C -0.525 176.083 176.600 0.012 0.000 1.046 179 E CA -0.189 56.217 56.400 0.009 0.000 0.908 179 E CB 0.536 30.242 29.700 0.009 0.000 0.963 179 E HN -0.156 8.207 8.360 0.004 0.000 0.431 180 P HA -0.141 4.293 4.420 0.023 0.000 0.216 180 P C -1.148 176.164 177.300 0.020 0.000 1.153 180 P CA 1.743 64.855 63.100 0.020 0.000 0.844 180 P CB 0.471 32.183 31.700 0.020 0.000 0.787 181 D N -3.891 116.519 120.400 0.017 0.000 3.088 181 D HA 0.070 4.722 4.640 0.020 0.000 0.310 181 D C -0.893 175.416 176.300 0.016 0.000 1.351 181 D CA -0.464 53.547 54.000 0.018 0.000 0.921 181 D CB -1.589 39.221 40.800 0.018 0.000 1.045 181 D HN 0.115 8.494 8.370 0.016 0.000 0.504 182 M N -6.088 113.521 119.600 0.015 0.000 2.304 182 M HA 0.132 4.620 4.480 0.013 0.000 0.281 182 M C -0.708 175.601 176.300 0.014 0.000 1.014 182 M CA -0.065 55.243 55.300 0.013 0.000 1.054 182 M CB 1.616 34.222 32.600 0.011 0.000 1.551 182 M HN -0.891 7.350 8.290 0.015 0.059 0.548 183 E N -3.082 117.127 120.200 0.016 0.000 7.825 183 E HA -0.212 4.277 4.350 0.017 -0.129 0.465 183 E C -1.643 174.966 176.600 0.015 0.000 0.585 183 E CA 0.202 56.612 56.400 0.016 0.000 1.026 183 E CB -1.161 28.549 29.700 0.016 0.000 0.978 183 E HN -0.191 8.234 8.360 0.016 -0.055 0.265 184 P HA -0.043 4.385 4.420 0.014 0.000 0.239 184 P C 0.560 177.868 177.300 0.014 0.000 1.184 184 P CA 0.547 63.655 63.100 0.013 0.000 0.760 184 P CB 0.587 32.291 31.700 0.008 0.000 0.884 185 L N -0.174 121.057 121.223 0.012 0.000 2.089 185 L HA -0.413 3.930 4.340 0.005 0.000 0.213 185 L C 1.735 178.617 176.870 0.020 0.000 1.079 185 L CA 3.228 58.075 54.840 0.012 0.000 0.758 185 L CB -0.733 41.334 42.059 0.013 0.000 0.891 185 L HN 0.029 8.170 8.230 0.012 0.096 0.433 186 K N -3.168 117.245 120.400 0.022 0.000 2.113 186 K HA -0.293 4.141 4.320 0.028 -0.097 0.208 186 K C 2.698 179.319 176.600 0.035 0.000 1.047 186 K CA 3.266 59.570 56.287 0.027 0.000 0.928 186 K CB -0.166 32.350 32.500 0.026 0.000 0.716 186 K HN 0.107 8.456 8.250 0.020 -0.088 0.446 187 T N 0.055 114.630 114.554 0.036 0.000 3.014 187 T HA -0.155 4.227 4.350 0.053 0.000 0.263 187 T C 1.430 176.166 174.700 0.060 0.000 1.078 187 T CA 2.919 65.049 62.100 0.050 0.000 1.135 187 T CB -0.439 68.457 68.868 0.047 0.000 0.895 187 T HN 0.055 8.184 8.240 0.029 0.128 0.480 188 L N 0.459 121.705 121.223 0.039 0.000 2.353 188 L HA -0.188 4.174 4.340 0.037 0.000 0.220 188 L C 0.703 177.573 176.870 0.000 0.000 1.133 188 L CA 2.633 57.470 54.840 -0.006 0.000 0.798 188 L CB -0.926 41.092 42.059 -0.068 0.000 0.922 188 L HN -0.433 7.703 8.230 0.028 0.110 0.445 189 R N -7.907 112.615 120.500 0.038 0.000 2.344 189 R HA 0.090 4.474 4.340 0.073 0.000 0.209 189 R C 0.209 176.544 176.300 0.058 0.000 0.886 189 R CA 0.318 56.451 56.100 0.056 0.000 1.040 189 R CB 1.007 31.337 30.300 0.050 0.000 1.114 189 R HN -0.680 7.553 8.270 0.038 0.060 0.547 190 Q N -0.703 119.132 119.800 0.059 0.000 2.530 190 Q HA 0.100 4.480 4.340 0.067 0.000 0.198 190 Q C 1.069 177.115 176.000 0.078 0.000 0.956 190 Q CA 1.763 57.606 55.803 0.066 0.000 0.870 190 Q CB 1.265 30.039 28.738 0.061 0.000 1.050 190 Q HN -0.627 7.551 8.270 0.055 0.125 0.604 191 A N 0.448 123.316 122.820 0.081 0.000 1.933 191 A HA -0.183 4.191 4.320 0.090 0.000 0.218 191 A C 1.987 179.636 177.584 0.108 0.000 1.175 191 A CA 2.755 54.848 52.037 0.093 0.000 0.628 191 A CB -1.020 18.034 19.000 0.091 0.000 0.814 191 A HN -0.498 7.620 8.150 0.074 0.076 0.444 192 A N -0.911 121.976 122.820 0.111 0.000 1.845 192 A HA -0.391 4.030 4.320 0.169 0.000 0.215 192 A C 1.468 179.074 177.584 0.037 0.000 1.195 192 A CA 3.530 55.610 52.037 0.072 0.000 0.616 192 A CB -0.723 18.236 19.000 -0.068 0.000 0.832 192 A HN 0.349 8.446 8.150 0.099 0.113 0.443 193 I N -2.107 118.493 120.570 0.050 0.000 2.163 193 I HA -0.496 3.692 4.170 0.030 0.000 0.243 193 I C 1.939 178.088 176.117 0.054 0.000 1.085 193 I CA 3.947 65.276 61.300 0.047 0.000 1.347 193 I CB -0.601 37.433 38.000 0.056 0.000 1.044 193 I HN -0.314 7.931 8.210 0.059 0.000 0.408 194 c N -0.377 118.268 118.600 0.075 0.000 2.413 194 c HA -0.333 4.311 4.570 0.123 0.000 0.277 194 c C 2.335 176.447 174.090 0.037 0.000 1.228 194 c CA 4.219 60.603 56.329 0.092 0.000 1.731 194 c CB -1.979 40.602 42.510 0.119 0.000 2.042 194 c HN -0.010 8.267 8.230 0.078 0.000 0.468 195 K N -0.052 120.362 120.400 0.023 0.000 2.020 195 K HA -0.382 3.886 4.320 -0.088 0.000 0.212 195 K C 1.883 178.482 176.600 -0.002 0.000 1.050 195 K CA 2.975 59.257 56.287 -0.008 0.000 0.929 195 K CB -0.426 32.110 32.500 0.061 0.000 0.714 195 K HN -0.108 8.059 8.250 0.053 0.115 0.443 196 I N -1.345 119.235 120.570 0.017 0.000 2.151 196 I HA -0.619 3.555 4.170 0.008 0.000 0.243 196 I C 1.617 177.721 176.117 -0.023 0.000 1.080 196 I CA 4.416 65.715 61.300 -0.003 0.000 1.339 196 I CB -0.178 37.809 38.000 -0.022 0.000 1.039 196 I HN -0.132 8.094 8.210 0.028 0.000 0.409 197 A N -1.693 121.118 122.820 -0.015 0.000 1.917 197 A HA -0.437 3.774 4.320 -0.183 0.000 0.219 197 A C 1.914 179.514 177.584 0.027 0.000 1.182 197 A CA 3.339 55.341 52.037 -0.057 0.000 0.633 197 A CB -1.241 17.802 19.000 0.071 0.000 0.819 197 A HN -0.059 8.097 8.150 0.009 0.000 0.448 198 E N -0.907 119.357 120.200 0.108 0.000 2.031 198 E HA -0.362 4.218 4.350 0.383 0.000 0.193 198 E C 2.000 178.660 176.600 0.100 0.000 0.994 198 E CA 2.943 59.414 56.400 0.118 0.000 0.800 198 E CB -0.091 29.470 29.700 -0.232 0.000 0.752 198 E HN -0.364 7.930 8.360 0.035 0.087 0.447 199 A N -0.535 122.304 122.820 0.031 0.000 1.917 199 A HA -0.299 4.054 4.320 0.056 0.000 0.219 199 A C 2.413 180.036 177.584 0.066 0.000 1.182 199 A CA 3.245 55.309 52.037 0.046 0.000 0.633 199 A CB -0.943 18.074 19.000 0.028 0.000 0.819 199 A HN 0.060 8.211 8.150 0.002 0.000 0.448 200 C N -1.786 117.521 119.300 0.011 0.000 2.457 200 C HA -0.260 4.218 4.460 0.030 0.000 0.278 200 C C 1.665 176.668 174.990 0.021 0.000 1.309 200 C CA 1.639 60.645 59.018 -0.019 0.000 1.735 200 C CB -1.617 26.046 27.740 -0.129 0.000 1.992 200 C HN -0.348 7.863 8.230 -0.023 0.005 0.493 201 Y N 0.079 120.417 120.300 0.064 0.000 2.207 201 Y HA -0.419 4.174 4.550 0.071 0.000 0.287 201 Y C 2.580 178.524 175.900 0.074 0.000 1.156 201 Y CA 3.981 62.125 58.100 0.073 0.000 1.182 201 Y CB -0.618 37.895 38.460 0.089 0.000 0.979 201 Y HN -0.136 8.083 8.280 0.040 0.086 0.521 202 I N -2.182 118.532 120.570 0.241 0.000 2.286 202 I HA -0.573 3.701 4.170 0.172 0.000 0.248 202 I C 1.961 178.184 176.117 0.176 0.000 1.115 202 I CA 4.395 65.809 61.300 0.190 0.000 1.392 202 I CB -0.627 37.482 38.000 0.181 0.000 1.065 202 I HN -0.149 8.181 8.210 0.225 0.015 0.418 203 S N 0.116 115.934 115.700 0.197 0.000 2.345 203 S HA -0.233 4.375 4.470 0.229 0.000 0.220 203 S C 2.024 176.671 174.600 0.078 0.000 1.031 203 S CA 3.592 61.914 58.200 0.203 0.000 0.996 203 S CB -0.448 62.916 63.200 0.273 0.000 0.882 203 S HN -0.825 7.503 8.310 0.188 0.095 0.445 204 V N -0.097 119.876 119.914 0.099 0.000 2.287 204 V HA -0.389 3.778 4.120 0.078 0.000 0.248 204 V C 1.656 177.790 176.094 0.067 0.000 1.053 204 V CA 3.332 65.687 62.300 0.091 0.000 1.027 204 V CB -1.604 30.290 31.823 0.118 0.000 0.646 204 V HN -0.193 8.066 8.190 0.114 0.000 0.447 205 V N 1.210 121.161 119.914 0.062 0.000 2.255 205 V HA -0.558 3.516 4.120 -0.077 0.000 0.247 205 V C 1.850 177.902 176.094 -0.070 0.000 1.051 205 V CA 4.655 66.943 62.300 -0.021 0.000 1.018 205 V CB -1.206 30.616 31.823 -0.000 0.000 0.641 205 V HN -0.029 8.230 8.190 0.116 0.000 0.445 206 H N 0.268 119.228 119.070 -0.185 0.000 2.353 206 H HA -0.468 3.954 4.556 -0.223 0.000 0.298 206 H C 2.080 177.211 175.328 -0.328 0.000 1.103 206 H CA 4.225 60.079 56.048 -0.322 0.000 1.293 206 H CB 0.014 29.391 29.762 -0.642 0.000 1.372 206 H HN -0.099 8.207 8.280 0.042 0.000 0.501 207 N N -0.390 118.148 118.700 -0.269 0.000 2.043 207 N HA -0.309 4.239 4.740 -0.320 0.000 0.193 207 N C 2.405 177.899 175.510 -0.026 0.000 1.037 207 N CA 3.261 56.207 53.050 -0.174 0.000 0.851 207 N CB -0.455 38.033 38.487 0.001 0.000 1.027 207 N HN -0.289 7.927 8.380 -0.123 0.090 0.422 208 I N 0.142 120.738 120.570 0.044 0.000 2.286 208 I HA -0.542 3.709 4.170 0.134 0.000 0.248 208 I C 1.755 177.818 176.117 -0.090 0.000 1.115 208 I CA 3.894 65.206 61.300 0.019 0.000 1.392 208 I CB -0.568 37.371 38.000 -0.101 0.000 1.065 208 I HN -0.316 7.912 8.210 0.030 0.000 0.418 209 R N -0.519 119.870 120.500 -0.186 0.000 2.082 209 R HA -0.434 3.802 4.340 -0.172 0.000 0.234 209 R C 2.802 179.001 176.300 -0.169 0.000 1.136 209 R CA 3.551 59.535 56.100 -0.193 0.000 0.935 209 R CB -0.455 29.717 30.300 -0.213 0.000 0.842 209 R HN -0.129 7.919 8.270 -0.208 0.097 0.430 210 A N -1.987 120.669 122.820 -0.274 0.000 1.933 210 A HA -0.236 3.984 4.320 -0.167 0.000 0.218 210 A C 2.742 180.263 177.584 -0.105 0.000 1.175 210 A CA 2.832 54.740 52.037 -0.214 0.000 0.628 210 A CB -0.827 17.981 19.000 -0.321 0.000 0.814 210 A HN -0.056 7.831 8.150 -0.437 0.000 0.444 211 S N -0.143 115.545 115.700 -0.020 0.000 2.368 211 S HA -0.343 4.142 4.470 0.025 0.000 0.225 211 S C 1.618 176.253 174.600 0.059 0.000 1.030 211 S CA 3.467 61.716 58.200 0.081 0.000 0.999 211 S CB -0.235 63.131 63.200 0.277 0.000 0.844 211 S HN -0.289 7.993 8.310 -0.026 0.012 0.459 212 A N -0.987 121.886 122.820 0.088 0.000 2.125 212 A HA -0.161 4.422 4.320 0.301 -0.082 0.219 212 A C 1.147 178.652 177.584 -0.132 0.000 1.156 212 A CA 2.675 54.771 52.037 0.099 0.000 0.671 212 A CB -0.636 18.385 19.000 0.034 0.000 0.794 212 A HN -0.062 8.038 8.150 0.052 0.081 0.459 213 K N -3.469 116.863 120.400 -0.114 0.000 2.305 213 K HA -0.083 4.173 4.320 -0.107 0.000 0.199 213 K C 0.716 177.221 176.600 -0.157 0.000 1.047 213 K CA 0.834 57.057 56.287 -0.107 0.000 0.976 213 K CB -0.329 32.179 32.500 0.014 0.000 0.765 213 K HN -0.557 7.468 8.250 -0.067 0.185 0.474 214 I N -2.418 118.050 120.570 -0.171 0.000 3.462 214 I HA -0.148 3.959 4.170 -0.105 0.000 0.290 214 I C 0.041 176.085 176.117 -0.122 0.000 1.236 214 I CA 1.270 62.476 61.300 -0.157 0.000 1.418 214 I CB 1.073 38.898 38.000 -0.291 0.000 1.102 214 I HN -0.347 7.608 8.210 -0.145 0.167 0.441 215 L N -6.082 115.061 121.223 -0.133 0.000 2.371 215 L HA 0.675 4.988 4.340 -0.045 0.000 0.262 215 L C -2.836 173.992 176.870 -0.070 0.000 1.006 215 L CA -3.180 51.620 54.840 -0.067 0.000 0.818 215 L CB 0.593 42.631 42.059 -0.036 0.000 1.354 215 L HN -0.393 7.754 8.230 -0.138 0.000 0.415 216 P HA -0.009 4.517 4.420 0.051 -0.075 0.282 216 P C -0.650 176.783 177.300 0.223 0.000 1.286 216 P CA -0.818 62.331 63.100 0.082 0.000 0.777 216 P CB 1.012 32.765 31.700 0.089 0.000 1.184 217 A N -1.993 120.890 122.820 0.106 0.000 1.930 217 A HA -0.156 4.402 4.320 0.397 0.000 0.215 217 A C 1.979 179.694 177.584 0.218 0.000 1.176 217 A CA 2.703 54.733 52.037 -0.010 0.000 0.632 217 A CB -0.078 18.418 19.000 -0.840 0.000 0.819 217 A HN -0.269 7.895 8.150 0.023 0.000 0.445 218 S N -2.130 113.637 115.700 0.111 0.000 2.420 218 S HA -0.360 4.375 4.470 0.150 -0.176 0.237 218 S C 1.284 175.974 174.600 0.151 0.000 1.023 218 S CA 2.785 61.062 58.200 0.129 0.000 0.991 218 S CB -0.437 62.804 63.200 0.068 0.000 0.792 218 S HN 0.314 8.655 8.310 0.050 0.000 0.488 219 S N 1.271 117.052 115.700 0.134 0.000 2.383 219 S HA -0.200 4.239 4.470 -0.050 0.000 0.229 219 S C 1.307 175.825 174.600 -0.136 0.000 1.030 219 S CA 2.666 60.838 58.200 -0.047 0.000 1.002 219 S CB -0.157 62.934 63.200 -0.183 0.000 0.829 219 S HN -0.682 7.693 8.310 0.175 0.040 0.467 220 F N -2.064 117.937 119.950 0.086 0.000 2.179 220 F HA -0.115 4.331 4.527 -0.135 0.000 0.292 220 F C 0.583 176.270 175.800 -0.188 0.000 1.089 220 F CA 3.145 61.142 58.000 -0.005 0.000 1.295 220 F CB 0.811 39.964 39.000 0.255 0.000 1.041 220 F HN -0.633 7.940 8.300 0.662 0.124 0.487 221 F N -3.835 116.296 119.950 0.303 0.000 2.495 221 F HA 0.412 5.276 4.527 0.148 -0.249 0.327 221 F C 0.129 175.991 175.800 0.103 0.000 1.103 221 F CA -1.844 56.261 58.000 0.176 0.000 0.949 221 F CB 3.166 42.277 39.000 0.185 0.000 1.142 221 F HN -0.577 8.124 8.300 0.667 0.000 0.457 222 E N 2.151 122.484 120.200 0.222 0.000 2.331 222 E HA -0.259 4.151 4.350 0.099 0.000 0.199 222 E C -0.274 176.406 176.600 0.134 0.000 1.008 222 E CA 1.502 57.983 56.400 0.135 0.000 0.843 222 E CB 0.477 30.234 29.700 0.096 0.000 0.761 222 E HN 0.651 9.049 8.360 0.206 0.086 0.507 223 N N -3.822 114.987 118.700 0.181 0.000 2.777 223 N HA 0.042 4.830 4.740 0.081 0.000 0.260 223 N C -2.189 173.378 175.510 0.095 0.000 1.113 223 N CA -0.195 52.922 53.050 0.111 0.000 0.996 223 N CB 1.326 39.860 38.487 0.078 0.000 1.584 223 N HN -0.655 7.833 8.380 0.281 0.060 0.573 224 L N -1.186 120.057 121.223 0.034 0.000 2.906 224 L HA 0.223 4.541 4.340 -0.037 0.000 0.255 224 L C -1.408 175.437 176.870 -0.041 0.000 1.166 224 L CA 0.061 54.884 54.840 -0.029 0.000 0.977 224 L CB 0.798 42.800 42.059 -0.096 0.000 1.313 224 L HN 0.344 8.587 8.230 0.022 0.000 0.549 225 N N 0.000 118.685 118.700 -0.026 0.000 1.763 225 N HA 0.000 4.716 4.740 -0.040 0.000 0.220 225 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 225 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 225 N HN 0.000 8.316 8.380 -0.007 0.060 0.667