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 2ilx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMFLPLYF GWFLTKKSSE TLRKAGQVFL EELGNHKAFK KELRHFISGD DATA SEQUENCE EPKEKLDLVS YFGKRPPGVL HCTTKFCDYG KATGAEEYAQ QDVVRRSYGK DATA SEQUENCE AFKLSISALF VTPKTAGAQV VLNEQELQLW PSDLDKPSSS ESLPPGSRAH DATA SEQUENCE VTLGCAADVQ PVQTGLDLLE ILQQVKGGSQ GEEVGELPRG KLYSLGKGRW DATA SEQUENCE MLSLAKKMEV KAIFTGYYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.268 115.438 115.700 0.010 0.000 2.567 2 S HA 0.116 4.600 4.470 0.023 0.000 0.270 2 S C -1.661 172.980 174.600 0.068 0.000 1.152 2 S CA -0.462 57.752 58.200 0.024 0.000 0.835 2 S CB 1.886 65.085 63.200 -0.002 0.000 1.115 2 S HN -0.168 8.147 8.310 0.008 0.000 0.459 3 H N 2.372 121.383 119.070 -0.098 0.000 2.565 3 H HA 0.237 4.684 4.556 -0.181 0.000 0.231 3 H C -1.218 174.003 175.328 -0.178 0.000 1.692 3 H CA -0.269 55.690 56.048 -0.148 0.000 1.269 3 H CB -0.322 29.369 29.762 -0.118 0.000 1.615 3 H HN 0.211 8.561 8.280 0.118 0.000 0.554 4 M N 0.502 119.991 119.600 -0.184 0.000 2.706 4 M HA 0.123 4.541 4.480 -0.104 0.000 0.304 4 M C -0.210 175.885 176.300 -0.341 0.000 1.217 4 M CA -1.349 53.845 55.300 -0.177 0.000 0.922 4 M CB 1.267 33.809 32.600 -0.098 0.000 1.637 4 M HN 0.023 8.159 8.290 -0.181 0.045 0.492 5 F N 0.831 120.652 119.950 -0.215 0.000 2.508 5 F HA 0.374 4.698 4.527 -0.338 0.000 0.325 5 F C -0.603 174.911 175.800 -0.476 0.000 1.090 5 F CA -0.478 57.298 58.000 -0.373 0.000 0.945 5 F CB 1.292 40.023 39.000 -0.449 0.000 1.156 5 F HN 0.081 8.375 8.300 -0.010 0.000 0.463 6 L N 4.050 125.088 121.223 -0.308 0.000 2.333 6 L HA 0.615 4.758 4.340 -0.328 0.000 0.263 6 L C -2.269 174.259 176.870 -0.569 0.000 1.014 6 L CA -2.607 51.994 54.840 -0.399 0.000 0.820 6 L CB 1.715 43.591 42.059 -0.304 0.000 1.352 6 L HN -0.160 7.945 8.230 -0.208 0.000 0.421 7 P HA 0.104 4.678 4.420 0.140 -0.070 0.275 7 P C -1.677 175.420 177.300 -0.338 0.000 1.266 7 P CA -0.512 62.452 63.100 -0.226 0.000 0.793 7 P CB 1.241 32.724 31.700 -0.362 0.000 1.074 8 L N -3.200 117.866 121.223 -0.261 0.000 2.316 8 L HA 0.156 4.394 4.340 -0.169 0.000 0.207 8 L C -0.945 175.733 176.870 -0.319 0.000 1.070 8 L CA 0.701 55.427 54.840 -0.191 0.000 0.820 8 L CB 2.196 44.273 42.059 0.029 0.000 0.992 8 L HN 0.262 8.260 8.230 -0.227 0.096 0.466 9 Y N -7.937 112.021 120.300 -0.570 0.000 2.592 9 Y HA 0.323 4.596 4.550 -0.461 0.000 0.334 9 Y C -2.872 172.743 175.900 -0.474 0.000 1.136 9 Y CA -2.034 55.675 58.100 -0.652 0.000 1.042 9 Y CB 1.651 39.283 38.460 -1.380 0.000 1.325 9 Y HN -0.585 7.290 8.280 -0.675 0.000 0.457 10 F N 1.268 121.115 119.950 -0.171 0.000 2.379 10 F HA 0.476 4.809 4.527 -0.568 -0.146 0.332 10 F C -0.109 175.593 175.800 -0.163 0.000 1.096 10 F CA -1.009 56.795 58.000 -0.326 0.000 1.105 10 F CB 2.869 41.724 39.000 -0.241 0.000 1.189 10 F HN -0.310 8.086 8.300 0.160 0.000 0.515 11 G N 0.773 109.536 108.800 -0.062 0.000 2.506 11 G HA2 0.385 4.048 3.960 -0.532 0.000 0.292 11 G HA3 0.385 4.384 3.960 -0.050 -0.069 0.292 11 G C -2.783 171.911 174.900 -0.343 0.000 1.425 11 G CA 0.571 45.513 45.100 -0.264 0.000 0.788 11 G HN 0.781 8.995 8.290 -0.127 0.000 0.490 12 W N -1.535 119.868 121.300 0.171 0.000 2.336 12 W HA 0.778 5.722 4.660 0.173 -0.180 0.315 12 W C -0.358 176.209 176.519 0.080 0.000 1.016 12 W CA -2.221 55.208 57.345 0.140 0.000 1.318 12 W CB 0.705 30.269 29.460 0.174 0.000 1.247 12 W HN -0.148 8.044 8.180 0.019 0.000 0.414 13 F N 2.033 122.199 119.950 0.360 0.000 2.459 13 F HA -0.029 4.684 4.527 0.310 0.000 0.346 13 F C -0.272 175.661 175.800 0.223 0.000 1.128 13 F CA -0.599 57.557 58.000 0.259 0.000 1.268 13 F CB 0.788 39.868 39.000 0.134 0.000 1.161 13 F HN 0.244 8.585 8.300 0.068 0.000 0.583 14 L N 1.907 123.372 121.223 0.403 0.000 2.363 14 L HA 0.044 4.517 4.340 0.221 0.000 0.286 14 L C 0.385 177.360 176.870 0.175 0.000 1.106 14 L CA -0.909 54.073 54.840 0.238 0.000 0.859 14 L CB -1.323 40.841 42.059 0.176 0.000 1.223 14 L HN 0.254 8.761 8.230 0.462 0.000 0.446 15 T N 9.248 123.894 114.554 0.152 0.000 2.640 15 T HA -0.313 4.097 4.350 0.101 0.000 0.252 15 T C 0.318 175.056 174.700 0.063 0.000 1.038 15 T CA 1.332 63.492 62.100 0.099 0.000 1.307 15 T CB -0.547 68.370 68.868 0.081 0.000 1.014 15 T HN 0.351 8.691 8.240 0.167 0.000 0.523 16 K N 8.812 129.241 120.400 0.047 0.000 2.200 16 K HA -0.673 3.663 4.320 0.027 0.000 0.206 16 K C 1.715 178.329 176.600 0.024 0.000 0.782 16 K CA 4.506 60.809 56.287 0.026 0.000 1.047 16 K CB -0.148 32.357 32.500 0.009 0.000 0.989 16 K HN 0.029 8.308 8.250 0.048 0.000 0.595 17 K N -2.870 117.541 120.400 0.018 0.000 2.107 17 K HA -0.411 3.914 4.320 0.008 0.000 0.211 17 K C 2.335 178.943 176.600 0.014 0.000 1.049 17 K CA 3.334 59.629 56.287 0.012 0.000 0.927 17 K CB -0.267 32.239 32.500 0.009 0.000 0.714 17 K HN 0.178 8.438 8.250 0.017 0.000 0.452 18 S N -2.072 113.643 115.700 0.024 0.000 2.362 18 S HA -0.161 4.315 4.470 0.011 0.000 0.221 18 S C 1.584 176.198 174.600 0.025 0.000 1.032 18 S CA 3.901 62.115 58.200 0.024 0.000 0.973 18 S CB -0.272 62.951 63.200 0.038 0.000 0.849 18 S HN 0.766 8.966 8.310 0.032 0.130 0.465 19 S N 2.463 118.188 115.700 0.043 0.000 2.365 19 S HA -0.412 4.090 4.470 0.054 0.000 0.225 19 S C 2.015 176.628 174.600 0.020 0.000 1.039 19 S CA 3.464 61.691 58.200 0.046 0.000 1.033 19 S CB -0.259 62.979 63.200 0.063 0.000 0.887 19 S HN -0.585 7.567 8.310 0.052 0.189 0.447 20 E N 1.516 121.724 120.200 0.014 0.000 2.051 20 E HA -0.303 4.050 4.350 0.005 0.000 0.192 20 E C 2.112 178.707 176.600 -0.009 0.000 0.991 20 E CA 3.228 59.630 56.400 0.004 0.000 0.799 20 E CB 0.059 29.762 29.700 0.005 0.000 0.748 20 E HN 0.324 8.587 8.360 0.018 0.108 0.449 21 T N 2.841 117.388 114.554 -0.011 0.000 2.720 21 T HA -0.361 3.975 4.350 -0.024 0.000 0.268 21 T C 2.255 176.924 174.700 -0.051 0.000 1.037 21 T CA 4.625 66.710 62.100 -0.026 0.000 1.144 21 T CB -0.184 68.671 68.868 -0.022 0.000 0.864 21 T HN -0.524 7.714 8.240 -0.003 0.000 0.444 22 L N 0.369 121.563 121.223 -0.048 0.000 2.131 22 L HA -0.102 4.166 4.340 -0.119 0.000 0.206 22 L C 1.035 177.856 176.870 -0.081 0.000 1.087 22 L CA 2.604 57.397 54.840 -0.078 0.000 0.767 22 L CB 0.006 42.034 42.059 -0.052 0.000 0.917 22 L HN 0.233 8.439 8.230 -0.026 0.008 0.441 23 R N -0.609 119.864 120.500 -0.043 0.000 2.081 23 R HA -0.314 4.000 4.340 -0.043 0.000 0.235 23 R C 2.203 178.480 176.300 -0.038 0.000 1.131 23 R CA 2.899 58.978 56.100 -0.035 0.000 0.960 23 R CB -1.174 29.121 30.300 -0.007 0.000 0.856 23 R HN 0.382 8.447 8.270 -0.026 0.190 0.436 24 K N -0.554 119.826 120.400 -0.034 0.000 2.031 24 K HA -0.196 4.122 4.320 -0.003 0.000 0.205 24 K C 1.956 178.534 176.600 -0.036 0.000 1.049 24 K CA 3.085 59.361 56.287 -0.019 0.000 0.939 24 K CB -0.015 32.479 32.500 -0.009 0.000 0.717 24 K HN 0.031 8.262 8.250 -0.033 0.000 0.438 25 A N -1.596 121.165 122.820 -0.099 0.000 1.892 25 A HA -0.254 3.999 4.320 -0.112 0.000 0.218 25 A C 2.432 179.829 177.584 -0.312 0.000 1.188 25 A CA 3.072 54.976 52.037 -0.223 0.000 0.631 25 A CB -0.767 18.026 19.000 -0.345 0.000 0.822 25 A HN -0.392 7.701 8.150 -0.095 0.000 0.447 26 G N -2.768 105.883 108.800 -0.249 0.000 2.404 26 G HA2 -0.368 3.447 3.960 -0.243 0.000 0.215 26 G HA3 -0.368 3.496 3.960 -0.160 0.000 0.215 26 G C 1.409 176.282 174.900 -0.044 0.000 1.174 26 G CA 1.609 46.604 45.100 -0.175 0.000 0.780 26 G HN -0.003 8.165 8.290 -0.203 0.000 0.537 27 Q N 2.280 122.056 119.800 -0.039 0.000 2.077 27 Q HA -0.298 4.010 4.340 -0.054 0.000 0.206 27 Q C 2.715 178.756 176.000 0.069 0.000 0.989 27 Q CA 3.088 58.891 55.803 -0.001 0.000 0.853 27 Q CB -0.107 28.643 28.738 0.020 0.000 0.907 27 Q HN -0.382 7.855 8.270 -0.054 0.000 0.418 28 V N -4.411 115.561 119.914 0.097 0.000 2.515 28 V HA -0.227 4.193 4.120 0.097 -0.242 0.250 28 V C 1.895 178.098 176.094 0.183 0.000 1.058 28 V CA 3.413 65.790 62.300 0.129 0.000 1.064 28 V CB -0.860 31.040 31.823 0.129 0.000 0.675 28 V HN 0.402 8.634 8.190 0.069 0.000 0.461 29 F N 0.745 120.662 119.950 -0.056 0.000 2.216 29 F HA -0.287 4.193 4.527 -0.078 0.000 0.300 29 F C 2.282 178.031 175.800 -0.085 0.000 1.085 29 F CA 3.724 61.680 58.000 -0.073 0.000 1.326 29 F CB -0.736 38.225 39.000 -0.065 0.000 1.027 29 F HN -0.452 7.958 8.300 0.364 0.108 0.497 30 L N -2.628 118.647 121.223 0.087 0.000 2.068 30 L HA -0.366 3.971 4.340 -0.005 0.000 0.204 30 L C 1.896 178.907 176.870 0.235 0.000 1.076 30 L CA 3.160 58.019 54.840 0.032 0.000 0.753 30 L CB -0.850 40.946 42.059 -0.438 0.000 0.910 30 L HN -0.220 7.937 8.230 0.094 0.129 0.439 31 E N -1.234 119.112 120.200 0.242 0.000 2.072 31 E HA -0.360 4.103 4.350 0.188 0.000 0.191 31 E C 2.669 179.253 176.600 -0.028 0.000 0.985 31 E CA 2.866 59.353 56.400 0.146 0.000 0.801 31 E CB -0.708 29.064 29.700 0.119 0.000 0.750 31 E HN -0.412 8.071 8.360 0.206 0.000 0.452 32 E N -0.734 119.419 120.200 -0.078 0.000 2.077 32 E HA -0.262 3.980 4.350 -0.180 0.000 0.193 32 E C 1.707 178.100 176.600 -0.346 0.000 0.989 32 E CA 2.430 58.710 56.400 -0.200 0.000 0.800 32 E CB -0.030 29.540 29.700 -0.217 0.000 0.746 32 E HN 0.111 8.347 8.360 -0.024 0.109 0.452 33 L N -3.238 117.777 121.223 -0.347 0.000 2.109 33 L HA -0.157 3.830 4.340 -0.588 0.000 0.207 33 L C 2.648 179.111 176.870 -0.679 0.000 1.086 33 L CA 1.795 56.328 54.840 -0.511 0.000 0.760 33 L CB 0.103 41.916 42.059 -0.410 0.000 0.910 33 L HN -0.624 7.463 8.230 -0.237 0.000 0.437 34 G N -1.969 106.600 108.800 -0.385 0.000 2.448 34 G HA2 -0.390 3.323 3.960 -0.411 0.000 0.219 34 G HA3 -0.390 3.503 3.960 -0.111 0.000 0.219 34 G C -0.146 174.617 174.900 -0.230 0.000 1.127 34 G CA 1.575 46.498 45.100 -0.294 0.000 0.766 34 G HN 0.155 8.138 8.290 -0.203 0.186 0.552 35 N N -1.704 116.857 118.700 -0.232 0.000 2.389 35 N HA -0.052 4.635 4.740 -0.089 0.000 0.237 35 N C -0.444 174.954 175.510 -0.188 0.000 1.148 35 N CA -0.428 52.526 53.050 -0.160 0.000 0.854 35 N CB 0.165 38.567 38.487 -0.141 0.000 1.115 35 N HN -0.770 7.326 8.380 -0.260 0.128 0.492 36 H N 1.946 120.837 119.070 -0.299 0.000 2.671 36 H HA 0.033 4.453 4.556 -0.227 0.000 0.372 36 H C 0.751 176.051 175.328 -0.047 0.000 1.227 36 H CA 1.505 57.401 56.048 -0.253 0.000 1.426 36 H CB 2.129 31.583 29.762 -0.513 0.000 1.480 36 H HN -0.620 7.368 8.280 -0.307 0.108 0.611 37 K N 2.737 123.293 120.400 0.259 0.000 2.097 37 K HA -0.267 4.117 4.320 0.106 0.000 0.205 37 K C 1.752 178.450 176.600 0.162 0.000 1.050 37 K CA 3.692 60.072 56.287 0.157 0.000 0.938 37 K CB -0.251 32.326 32.500 0.128 0.000 0.718 37 K HN 0.530 9.061 8.250 0.468 0.000 0.442 38 A N -1.472 121.465 122.820 0.194 0.000 1.929 38 A HA -0.123 4.265 4.320 0.113 0.000 0.216 38 A C 1.865 179.587 177.584 0.230 0.000 1.176 38 A CA 2.567 54.710 52.037 0.176 0.000 0.628 38 A CB -0.800 18.281 19.000 0.134 0.000 0.816 38 A HN 0.012 8.275 8.150 0.189 0.000 0.444 39 F N -2.633 117.302 119.950 -0.024 0.000 2.098 39 F HA -0.223 4.298 4.527 -0.010 0.000 0.294 39 F C 2.443 178.245 175.800 0.004 0.000 1.107 39 F CA 2.142 60.107 58.000 -0.058 0.000 1.234 39 F CB -0.476 38.386 39.000 -0.231 0.000 1.002 39 F HN -0.507 8.117 8.300 0.669 0.078 0.472 40 K N -0.356 120.170 120.400 0.209 0.000 2.044 40 K HA -0.408 3.974 4.320 0.103 0.000 0.210 40 K C 2.538 179.206 176.600 0.113 0.000 1.049 40 K CA 3.507 59.866 56.287 0.119 0.000 0.927 40 K CB -0.319 32.227 32.500 0.076 0.000 0.713 40 K HN 0.396 8.670 8.250 0.229 0.113 0.443 41 K N -3.449 117.021 120.400 0.117 0.000 2.362 41 K HA -0.163 4.210 4.320 0.089 0.000 0.200 41 K C 1.044 177.723 176.600 0.131 0.000 1.046 41 K CA 2.218 58.568 56.287 0.105 0.000 0.952 41 K CB 0.117 32.672 32.500 0.091 0.000 0.753 41 K HN -0.676 7.651 8.250 0.129 0.000 0.466 42 E N -1.723 118.570 120.200 0.155 0.000 2.501 42 E HA 0.132 4.625 4.350 0.238 0.000 0.200 42 E C 0.075 176.835 176.600 0.267 0.000 1.016 42 E CA -1.217 55.312 56.400 0.215 0.000 0.921 42 E CB 0.244 30.054 29.700 0.183 0.000 1.034 42 E HN -0.487 7.772 8.360 0.152 0.192 0.468 43 L N 0.500 121.838 121.223 0.191 0.000 2.021 43 L HA -0.470 3.980 4.340 0.184 0.000 0.215 43 L C 1.644 178.625 176.870 0.186 0.000 1.074 43 L CA 4.534 59.477 54.840 0.171 0.000 0.760 43 L CB 0.019 42.141 42.059 0.106 0.000 0.889 43 L HN -0.587 7.553 8.230 0.156 0.184 0.433 44 R N -4.033 116.560 120.500 0.154 0.000 2.093 44 R HA -0.280 4.318 4.340 0.095 -0.201 0.224 44 R C 2.116 178.502 176.300 0.143 0.000 1.101 44 R CA 2.633 58.802 56.100 0.114 0.000 0.979 44 R CB -0.269 30.068 30.300 0.063 0.000 0.877 44 R HN 0.014 8.368 8.270 0.142 0.001 0.441 45 H N -0.965 118.158 119.070 0.090 0.000 2.387 45 H HA -0.260 4.303 4.556 0.011 0.000 0.299 45 H C 1.431 176.776 175.328 0.028 0.000 1.099 45 H CA 2.540 58.617 56.048 0.048 0.000 1.315 45 H CB -0.078 29.714 29.762 0.049 0.000 1.380 45 H HN -0.033 8.345 8.280 0.272 0.065 0.513 46 F N -3.043 117.022 119.950 0.193 0.000 2.219 46 F HA -0.074 4.525 4.527 0.121 0.000 0.294 46 F C 0.048 175.897 175.800 0.082 0.000 1.086 46 F CA 2.850 60.929 58.000 0.132 0.000 1.330 46 F CB 1.987 41.089 39.000 0.171 0.000 1.047 46 F HN -0.347 8.212 8.300 0.462 0.018 0.495 47 I N -1.200 119.531 120.570 0.268 0.000 2.448 47 I HA 0.148 4.386 4.170 0.113 0.000 0.281 47 I C -1.764 174.397 176.117 0.074 0.000 1.027 47 I CA -0.926 60.456 61.300 0.138 0.000 1.111 47 I CB 1.614 39.678 38.000 0.107 0.000 1.236 47 I HN -0.505 7.878 8.210 0.288 0.000 0.452 48 S N 9.467 125.189 115.700 0.037 0.000 3.900 48 S HA 0.050 4.528 4.470 0.013 0.000 0.248 48 S C -0.158 174.444 174.600 0.003 0.000 1.310 48 S CA 0.493 58.699 58.200 0.010 0.000 0.915 48 S CB -0.430 62.762 63.200 -0.013 0.000 1.588 48 S HN 0.639 8.969 8.310 0.033 0.000 0.472 49 G N 4.051 112.854 108.800 0.005 0.000 3.678 49 G HA2 0.320 4.276 3.960 -0.008 0.000 0.344 49 G HA3 0.320 4.480 3.960 -0.010 -0.206 0.344 49 G C -1.942 172.955 174.900 -0.004 0.000 1.450 49 G CA -0.372 44.725 45.100 -0.005 0.000 1.078 49 G HN -0.390 7.878 8.290 0.015 0.031 0.474 50 D N 1.132 121.529 120.400 -0.005 0.000 2.460 50 D HA 0.032 4.671 4.640 -0.002 0.000 0.229 50 D C -0.700 175.597 176.300 -0.005 0.000 1.170 50 D CA 0.051 54.049 54.000 -0.004 0.000 0.827 50 D CB 0.284 41.081 40.800 -0.005 0.000 0.973 50 D HN 0.013 8.379 8.370 -0.006 0.000 0.496 51 E N -1.319 118.877 120.200 -0.006 0.000 2.476 51 E HA 0.041 4.388 4.350 -0.005 0.000 0.267 51 E C -1.163 175.433 176.600 -0.007 0.000 1.111 51 E CA 0.807 57.203 56.400 -0.006 0.000 1.903 51 E CB -0.527 29.170 29.700 -0.005 0.000 3.037 51 E HN -0.190 8.063 8.360 -0.007 0.103 1.041 52 P HA -0.086 4.329 4.420 -0.007 0.000 0.215 52 P C -0.412 176.878 177.300 -0.017 0.000 1.157 52 P CA 1.065 64.159 63.100 -0.011 0.000 0.859 52 P CB 0.184 31.878 31.700 -0.011 0.000 0.786 53 K N -0.908 119.479 120.400 -0.023 0.000 2.690 53 K HA 0.203 4.505 4.320 -0.030 0.000 0.243 53 K C -1.540 175.044 176.600 -0.026 0.000 0.982 53 K CA -0.145 56.121 56.287 -0.034 0.000 0.955 53 K CB 0.822 33.285 32.500 -0.062 0.000 1.185 53 K HN -0.286 7.952 8.250 -0.019 0.000 0.467 54 E N 2.725 122.914 120.200 -0.019 0.000 2.548 54 E HA 0.026 4.479 4.350 -0.006 -0.106 0.206 54 E C -0.377 176.216 176.600 -0.011 0.000 1.005 54 E CA -0.332 56.062 56.400 -0.010 0.000 0.951 54 E CB 1.339 31.036 29.700 -0.005 0.000 1.035 54 E HN 0.494 8.843 8.360 -0.018 0.000 0.470 55 K N -0.224 120.163 120.400 -0.022 0.000 2.792 55 K HA 0.159 4.467 4.320 -0.020 0.000 0.264 55 K C -1.705 174.873 176.600 -0.037 0.000 1.373 55 K CA 0.234 56.508 56.287 -0.023 0.000 0.940 55 K CB 0.419 32.910 32.500 -0.014 0.000 1.377 55 K HN -0.449 7.720 8.250 -0.029 0.063 0.527 56 L N 2.499 123.687 121.223 -0.059 0.000 2.313 56 L HA 0.249 4.554 4.340 -0.059 0.000 0.273 56 L C -1.359 175.458 176.870 -0.088 0.000 1.028 56 L CA -0.239 54.551 54.840 -0.085 0.000 0.871 56 L CB 0.629 42.590 42.059 -0.162 0.000 1.242 56 L HN -0.089 8.107 8.230 -0.057 0.000 0.434 57 D N 5.643 126.003 120.400 -0.067 0.000 2.450 57 D HA 0.001 4.581 4.640 -0.100 0.000 0.247 57 D C 1.115 177.312 176.300 -0.171 0.000 1.162 57 D CA 1.142 55.084 54.000 -0.097 0.000 0.879 57 D CB 1.253 42.014 40.800 -0.065 0.000 1.163 57 D HN 0.248 8.590 8.370 -0.046 0.000 0.472 58 L N 4.110 125.137 121.223 -0.327 0.000 2.042 58 L HA -0.363 3.701 4.340 -0.460 0.000 0.210 58 L C 1.930 178.067 176.870 -1.222 0.000 1.076 58 L CA 2.819 57.172 54.840 -0.810 0.000 0.749 58 L CB 0.003 41.453 42.059 -1.015 0.000 0.893 58 L HN 0.452 8.531 8.230 -0.251 0.000 0.432 59 V N -1.873 117.671 119.914 -0.616 0.000 2.282 59 V HA -0.512 3.797 4.120 0.316 0.000 0.249 59 V C 1.192 177.298 176.094 0.020 0.000 1.057 59 V CA 4.295 66.547 62.300 -0.081 0.000 1.032 59 V CB -0.412 31.440 31.823 0.048 0.000 0.645 59 V HN 0.144 8.083 8.190 -0.420 0.000 0.447 60 S N -3.598 112.089 115.700 -0.022 0.000 2.387 60 S HA -0.293 4.214 4.470 0.062 0.000 0.226 60 S C 0.744 175.396 174.600 0.087 0.000 1.026 60 S CA 2.746 60.972 58.200 0.044 0.000 0.972 60 S CB -0.177 63.044 63.200 0.036 0.000 0.814 60 S HN -0.753 7.515 8.310 -0.070 0.000 0.477 61 Y N 2.655 122.901 120.300 -0.089 0.000 2.153 61 Y HA -0.241 4.311 4.550 0.004 0.000 0.289 61 Y C -0.003 175.950 175.900 0.087 0.000 1.119 61 Y CA 2.209 60.290 58.100 -0.033 0.000 1.116 61 Y CB 1.309 39.719 38.460 -0.085 0.000 1.004 61 Y HN -0.334 7.888 8.280 0.036 0.080 0.501 62 F N -6.250 113.643 119.950 -0.095 0.000 2.663 62 F HA 0.424 4.739 4.527 -0.354 0.000 0.299 62 F C -1.159 174.597 175.800 -0.074 0.000 1.143 62 F CA -3.554 54.344 58.000 -0.171 0.000 1.387 62 F CB -1.812 37.163 39.000 -0.042 0.000 1.019 62 F HN 0.287 8.354 8.300 -0.180 0.124 0.523 63 G N -1.194 107.806 108.800 0.333 0.000 4.876 63 G HA2 0.089 4.143 3.960 0.157 0.000 0.219 63 G HA3 0.089 4.334 3.960 0.300 -0.106 0.219 63 G C -0.522 174.446 174.900 0.112 0.000 0.877 63 G CA 0.025 45.262 45.100 0.228 0.000 0.718 63 G HN -0.841 7.452 8.290 0.185 0.108 0.518 64 K N 1.011 121.450 120.400 0.064 0.000 2.029 64 K HA 0.028 4.379 4.320 0.053 0.000 0.205 64 K C 0.579 177.204 176.600 0.042 0.000 1.042 64 K CA 1.274 57.588 56.287 0.046 0.000 0.949 64 K CB 0.576 33.092 32.500 0.027 0.000 0.740 64 K HN -0.761 7.517 8.250 0.047 0.000 0.442 65 R N 1.295 121.817 120.500 0.037 0.000 2.594 65 R HA 0.172 4.535 4.340 0.037 0.000 0.272 65 R C -1.659 174.665 176.300 0.040 0.000 1.074 65 R CA -1.607 54.516 56.100 0.038 0.000 1.105 65 R CB -1.342 28.983 30.300 0.041 0.000 1.008 65 R HN -0.464 7.825 8.270 0.031 0.000 0.472 66 P HA 0.062 4.503 4.420 0.035 0.000 0.260 66 P C -1.259 176.063 177.300 0.037 0.000 1.185 66 P CA -0.977 62.145 63.100 0.037 0.000 0.763 66 P CB -0.235 31.486 31.700 0.034 0.000 0.776 67 P HA 0.003 4.430 4.420 0.012 0.000 0.239 67 P C -0.160 177.154 177.300 0.022 0.000 1.184 67 P CA 0.508 63.620 63.100 0.019 0.000 0.760 67 P CB 0.695 32.403 31.700 0.013 0.000 0.884 68 G N -1.852 106.966 108.800 0.030 0.000 3.332 68 G HA2 -0.068 3.908 3.960 0.026 0.000 0.242 68 G HA3 -0.068 3.908 3.960 0.027 0.000 0.242 68 G C -1.047 173.884 174.900 0.052 0.000 1.276 68 G CA -0.230 44.890 45.100 0.032 0.000 0.988 68 G HN -0.142 8.084 8.290 0.030 0.082 0.517 69 V N 0.679 120.636 119.914 0.072 0.000 2.357 69 V HA 0.137 4.341 4.120 0.138 0.000 0.281 69 V C -1.640 174.538 176.094 0.140 0.000 1.015 69 V CA -0.319 62.062 62.300 0.135 0.000 0.827 69 V CB 0.826 32.753 31.823 0.173 0.000 1.018 69 V HN -0.789 7.309 8.190 0.055 0.125 0.432 70 L N 8.617 129.946 121.223 0.176 0.000 2.345 70 L HA 0.417 4.776 4.340 0.032 0.000 0.274 70 L C -2.028 175.027 176.870 0.309 0.000 0.999 70 L CA -0.910 54.013 54.840 0.139 0.000 0.849 70 L CB 1.296 43.413 42.059 0.096 0.000 1.220 70 L HN 0.528 8.872 8.230 0.191 0.000 0.422 71 H N 0.684 119.925 119.070 0.284 0.000 2.856 71 H HA 0.461 5.411 4.556 0.425 -0.139 0.355 71 H C -1.453 174.044 175.328 0.282 0.000 1.079 71 H CA -1.965 54.320 56.048 0.395 0.000 1.240 71 H CB 2.374 32.525 29.762 0.648 0.000 1.701 71 H HN 0.182 8.351 8.280 -0.185 0.000 0.527 72 C N 4.252 123.770 119.300 0.363 0.000 2.246 72 C HA 0.195 4.778 4.460 0.206 0.000 0.329 72 C C -0.210 174.926 174.990 0.245 0.000 1.221 72 C CA -1.145 58.062 59.018 0.315 0.000 1.697 72 C CB 0.104 28.179 27.740 0.558 0.000 2.312 72 C HN 0.230 8.705 8.230 0.408 0.000 0.509 73 T N 9.839 124.504 114.554 0.185 0.000 2.992 73 T HA 0.127 4.562 4.350 0.142 0.000 0.299 73 T C 0.027 174.717 174.700 -0.017 0.000 1.027 73 T CA 1.089 63.180 62.100 -0.014 0.000 1.001 73 T CB -0.507 68.206 68.868 -0.257 0.000 1.005 73 T HN 0.540 8.881 8.240 0.168 0.000 0.599 74 T N 6.649 121.171 114.554 -0.053 0.000 2.700 74 T HA -0.332 3.988 4.350 -0.050 0.000 0.226 74 T C -0.298 174.384 174.700 -0.030 0.000 1.209 74 T CA 2.325 64.364 62.100 -0.102 0.000 1.755 74 T CB 0.320 69.009 68.868 -0.297 0.000 1.080 74 T HN -0.305 7.900 8.240 -0.057 0.000 0.380 75 K N 1.692 122.104 120.400 0.021 0.000 2.235 75 K HA 0.120 4.450 4.320 0.017 0.000 0.266 75 K C -1.748 174.937 176.600 0.143 0.000 0.980 75 K CA -1.101 55.216 56.287 0.050 0.000 0.849 75 K CB 1.403 33.911 32.500 0.014 0.000 1.098 75 K HN -0.078 8.209 8.250 0.061 0.000 0.445 76 F N 3.996 123.975 119.950 0.048 0.000 2.445 76 F HA -0.101 4.559 4.527 0.222 0.000 0.359 76 F C -0.040 175.830 175.800 0.116 0.000 1.101 76 F CA 1.146 59.209 58.000 0.105 0.000 1.177 76 F CB 0.974 39.991 39.000 0.029 0.000 1.110 76 F HN 0.444 8.908 8.300 0.275 0.000 0.522 77 C N 3.768 123.166 119.300 0.163 0.000 2.504 77 C HA -0.005 4.549 4.460 0.156 0.000 0.279 77 C C -0.591 174.529 174.990 0.217 0.000 1.358 77 C CA 1.137 60.242 59.018 0.144 0.000 1.747 77 C CB 1.705 29.459 27.740 0.024 0.000 2.037 77 C HN 0.495 8.712 8.230 -0.023 0.000 0.503 78 D N 0.024 120.630 120.400 0.343 0.000 2.737 78 D HA -0.340 4.620 4.640 0.534 0.000 0.238 78 D C -0.930 175.595 176.300 0.374 0.000 1.157 78 D CA 1.256 55.504 54.000 0.413 0.000 0.694 78 D CB -1.319 39.680 40.800 0.332 0.000 1.021 78 D HN 0.041 8.618 8.370 0.344 0.000 0.420 79 Y N -4.923 115.436 120.300 0.097 0.000 3.589 79 Y HA -0.456 4.111 4.550 0.027 0.000 0.218 79 Y C 0.024 175.943 175.900 0.032 0.000 1.234 79 Y CA 1.385 59.516 58.100 0.051 0.000 1.576 79 Y CB -1.865 36.631 38.460 0.059 0.000 1.487 79 Y HN 0.090 8.474 8.280 0.172 0.000 0.616 80 G N -5.027 103.842 108.800 0.116 0.000 2.187 80 G HA2 -0.497 3.502 3.960 0.064 0.000 0.261 80 G HA3 -0.497 3.491 3.960 0.047 0.000 0.261 80 G C 0.624 175.579 174.900 0.091 0.000 1.000 80 G CA 0.864 46.010 45.100 0.077 0.000 0.718 80 G HN 0.216 8.455 8.290 0.096 0.109 0.519 81 K N -0.477 120.000 120.400 0.129 0.000 2.137 81 K HA -0.149 4.215 4.320 0.074 0.000 0.202 81 K C 1.297 177.946 176.600 0.080 0.000 1.052 81 K CA 1.143 57.489 56.287 0.098 0.000 0.961 81 K CB 0.022 32.584 32.500 0.104 0.000 0.741 81 K HN -0.044 8.118 8.250 0.178 0.195 0.452 82 A N -3.076 119.806 122.820 0.103 0.000 2.225 82 A HA -0.151 4.212 4.320 0.073 0.000 0.215 82 A C -0.726 176.900 177.584 0.069 0.000 1.164 82 A CA 0.852 52.943 52.037 0.089 0.000 0.710 82 A CB -0.099 18.973 19.000 0.121 0.000 0.780 82 A HN -0.482 7.749 8.150 0.135 0.000 0.473 83 T N -3.358 111.231 114.554 0.058 0.000 0.541 83 T HA -0.441 4.113 4.350 0.018 -0.194 0.774 83 T C 1.166 175.883 174.700 0.028 0.000 0.992 83 T CA 1.361 63.479 62.100 0.030 0.000 4.077 83 T CB -0.281 68.600 68.868 0.020 0.000 2.303 83 T HN -0.631 7.556 8.240 0.065 0.091 0.398 84 G N 2.730 111.513 108.800 -0.029 0.000 2.454 84 G HA2 -0.484 3.547 3.960 -0.224 0.000 0.225 84 G HA3 -0.484 3.471 3.960 -0.007 0.000 0.225 84 G C -0.043 174.792 174.900 -0.110 0.000 1.138 84 G CA 0.769 45.806 45.100 -0.104 0.000 0.667 84 G HN 0.336 8.806 8.290 -0.045 -0.207 0.512 85 A N 1.039 123.897 122.820 0.064 0.000 1.948 85 A HA -0.367 4.114 4.320 0.268 0.000 0.220 85 A C 1.431 179.047 177.584 0.053 0.000 1.177 85 A CA 3.137 55.253 52.037 0.132 0.000 0.636 85 A CB -0.300 18.773 19.000 0.121 0.000 0.815 85 A HN -0.528 7.568 8.150 0.077 0.100 0.449 86 E N -1.414 118.776 120.200 -0.017 0.000 2.038 86 E HA -0.455 3.888 4.350 -0.012 0.000 0.195 86 E C 2.501 179.056 176.600 -0.075 0.000 1.000 86 E CA 3.625 60.003 56.400 -0.037 0.000 0.803 86 E CB -1.031 28.641 29.700 -0.046 0.000 0.750 86 E HN 0.202 8.532 8.360 -0.019 0.018 0.448 87 E N -1.040 119.046 120.200 -0.190 0.000 2.058 87 E HA -0.239 4.017 4.350 -0.157 0.000 0.194 87 E C 2.545 179.030 176.600 -0.192 0.000 0.997 87 E CA 2.811 59.051 56.400 -0.267 0.000 0.801 87 E CB -0.451 28.959 29.700 -0.484 0.000 0.746 87 E HN -0.502 7.727 8.360 -0.219 0.000 0.450 88 Y N -2.600 117.715 120.300 0.025 0.000 2.337 88 Y HA -0.131 4.436 4.550 0.028 0.000 0.293 88 Y C 2.125 178.051 175.900 0.042 0.000 1.123 88 Y CA 1.344 59.462 58.100 0.030 0.000 1.201 88 Y CB -0.496 37.979 38.460 0.025 0.000 1.011 88 Y HN -0.469 7.557 8.280 -0.424 0.000 0.545 89 A N 0.189 123.111 122.820 0.169 0.000 1.978 89 A HA -0.381 4.065 4.320 0.211 0.000 0.220 89 A C 0.827 178.467 177.584 0.092 0.000 1.170 89 A CA 2.933 55.056 52.037 0.144 0.000 0.636 89 A CB -0.836 18.216 19.000 0.086 0.000 0.810 89 A HN 0.547 8.547 8.150 0.122 0.223 0.448 90 Q N -5.459 114.374 119.800 0.055 0.000 2.451 90 Q HA -0.128 4.221 4.340 0.015 0.000 0.206 90 Q C 0.318 176.348 176.000 0.050 0.000 0.947 90 Q CA -0.249 55.572 55.803 0.030 0.000 0.937 90 Q CB 0.076 28.818 28.738 0.007 0.000 1.025 90 Q HN -0.694 7.584 8.270 0.044 0.018 0.511 91 Q N 1.528 121.380 119.800 0.087 0.000 2.436 91 Q HA -0.295 4.101 4.340 0.093 0.000 0.326 91 Q C 0.769 176.812 176.000 0.072 0.000 1.079 91 Q CA 1.172 57.032 55.803 0.095 0.000 1.049 91 Q CB 0.272 29.084 28.738 0.123 0.000 1.047 91 Q HN -0.315 7.810 8.270 0.113 0.212 0.386 92 D N 2.447 122.886 120.400 0.066 0.000 2.149 92 D HA -0.326 4.350 4.640 0.059 0.000 0.198 92 D C 1.757 178.104 176.300 0.078 0.000 0.990 92 D CA 3.355 57.394 54.000 0.064 0.000 0.839 92 D CB -0.178 40.656 40.800 0.056 0.000 0.948 92 D HN 0.448 8.857 8.370 0.065 0.000 0.460 93 V N -2.136 117.824 119.914 0.076 0.000 2.323 93 V HA -0.428 3.742 4.120 0.084 0.000 0.244 93 V C 1.498 177.650 176.094 0.096 0.000 1.041 93 V CA 4.085 66.432 62.300 0.079 0.000 1.025 93 V CB 0.099 31.958 31.823 0.059 0.000 0.656 93 V HN -0.005 8.212 8.190 0.072 0.017 0.451 94 V N -0.938 119.026 119.914 0.083 0.000 2.283 94 V HA -0.393 3.810 4.120 0.139 0.000 0.243 94 V C 1.633 177.780 176.094 0.089 0.000 1.039 94 V CA 4.090 66.444 62.300 0.091 0.000 1.016 94 V CB -0.462 31.372 31.823 0.019 0.000 0.650 94 V HN -0.741 7.493 8.190 0.075 0.000 0.449 95 R N -1.036 119.498 120.500 0.057 0.000 2.096 95 R HA -0.315 4.013 4.340 -0.020 0.000 0.240 95 R C 2.323 178.692 176.300 0.114 0.000 1.139 95 R CA 3.346 59.459 56.100 0.021 0.000 0.952 95 R CB -0.374 29.924 30.300 -0.003 0.000 0.854 95 R HN 0.373 8.571 8.270 0.060 0.108 0.436 96 R N -4.379 116.227 120.500 0.175 0.000 2.193 96 R HA -0.125 4.395 4.340 0.300 0.000 0.213 96 R C 0.910 177.411 176.300 0.335 0.000 1.055 96 R CA 1.377 57.628 56.100 0.252 0.000 0.995 96 R CB -0.177 30.219 30.300 0.161 0.000 0.893 96 R HN -0.562 7.787 8.270 0.131 0.000 0.459 97 S N -1.953 113.951 115.700 0.340 0.000 2.383 97 S HA -0.127 4.528 4.470 0.309 0.000 0.227 97 S C 0.165 175.112 174.600 0.578 0.000 1.026 97 S CA 1.888 60.332 58.200 0.408 0.000 0.981 97 S CB 0.543 63.950 63.200 0.345 0.000 0.818 97 S HN -0.540 7.790 8.310 0.280 0.148 0.472 98 Y N 0.402 120.918 120.300 0.360 0.000 2.903 98 Y HA -0.506 4.322 4.550 0.231 -0.139 0.338 98 Y C 0.890 176.913 175.900 0.204 0.000 1.265 98 Y CA 0.828 59.071 58.100 0.238 0.000 1.532 98 Y CB -0.556 38.043 38.460 0.231 0.000 1.293 98 Y HN -0.668 7.987 8.280 0.624 0.000 0.609 99 G N 5.553 114.225 108.800 -0.214 0.000 2.284 99 G HA2 -0.468 3.336 3.960 -0.260 0.000 0.247 99 G HA3 -0.468 3.119 3.960 -0.621 0.000 0.247 99 G C -0.591 174.263 174.900 -0.077 0.000 1.012 99 G CA 0.014 44.918 45.100 -0.326 0.000 0.618 99 G HN 0.881 9.076 8.290 0.018 0.106 0.521 100 K N 2.288 122.722 120.400 0.057 0.000 2.185 100 K HA 0.240 4.557 4.320 -0.005 0.000 0.271 100 K C -1.542 175.132 176.600 0.123 0.000 1.013 100 K CA -0.869 55.459 56.287 0.068 0.000 0.943 100 K CB 1.541 34.101 32.500 0.100 0.000 0.998 100 K HN -0.201 8.018 8.250 0.135 0.112 0.468 101 A N 2.433 125.261 122.820 0.013 0.000 2.306 101 A HA 0.506 5.038 4.320 0.149 -0.122 0.314 101 A C -1.004 176.546 177.584 -0.057 0.000 1.164 101 A CA -0.851 51.209 52.037 0.037 0.000 0.822 101 A CB 1.739 20.738 19.000 -0.001 0.000 1.130 101 A HN 0.163 8.276 8.150 -0.063 0.000 0.496 102 F N 1.306 121.260 119.950 0.006 0.000 2.641 102 F HA 0.124 4.616 4.527 -0.059 0.000 0.308 102 F C -1.925 173.818 175.800 -0.095 0.000 1.105 102 F CA -0.689 57.267 58.000 -0.074 0.000 0.964 102 F CB 5.496 44.401 39.000 -0.158 0.000 1.294 102 F HN 0.959 9.263 8.300 0.199 0.116 0.442 103 K N 3.309 123.872 120.400 0.270 0.000 2.143 103 K HA 0.740 5.244 4.320 0.062 -0.147 0.272 103 K C -0.839 175.738 176.600 -0.039 0.000 1.001 103 K CA -0.936 55.401 56.287 0.083 0.000 0.915 103 K CB 0.994 33.535 32.500 0.069 0.000 1.047 103 K HN 0.165 8.708 8.250 0.488 0.000 0.458 104 L N 2.258 123.439 121.223 -0.070 0.000 2.421 104 L HA 0.190 4.387 4.340 -0.238 0.000 0.263 104 L C -0.904 175.905 176.870 -0.101 0.000 1.122 104 L CA -1.196 53.563 54.840 -0.135 0.000 0.804 104 L CB 1.544 43.550 42.059 -0.089 0.000 1.150 104 L HN 0.808 8.913 8.230 -0.024 0.110 0.457 105 S N 1.168 116.795 115.700 -0.122 0.000 2.707 105 S HA 0.220 4.649 4.470 -0.069 0.000 0.312 105 S C -1.665 172.894 174.600 -0.069 0.000 1.116 105 S CA -0.815 57.332 58.200 -0.090 0.000 1.078 105 S CB 0.609 63.746 63.200 -0.105 0.000 0.997 105 S HN 0.393 8.607 8.310 -0.159 0.000 0.477 106 I N 7.460 128.001 120.570 -0.048 0.000 2.336 106 I HA 0.629 5.023 4.170 -0.025 -0.239 0.292 106 I C 0.572 176.679 176.117 -0.016 0.000 0.991 106 I CA -1.150 60.132 61.300 -0.029 0.000 1.227 106 I CB 2.021 40.002 38.000 -0.031 0.000 1.366 106 I HN 0.080 8.154 8.210 -0.048 0.107 0.466 107 S N 8.011 123.710 115.700 -0.002 0.000 2.439 107 S HA 0.043 4.514 4.470 0.001 0.000 0.224 107 S C -0.386 174.236 174.600 0.036 0.000 1.029 107 S CA 1.980 60.185 58.200 0.009 0.000 0.946 107 S CB 0.651 63.854 63.200 0.006 0.000 0.797 107 S HN 0.410 8.719 8.310 -0.001 0.000 0.504 108 A N -1.345 121.509 122.820 0.056 0.000 2.599 108 A HA 0.664 5.138 4.320 0.099 -0.094 0.290 108 A C -2.830 174.826 177.584 0.121 0.000 1.101 108 A CA -0.570 51.525 52.037 0.098 0.000 0.674 108 A CB 2.635 21.706 19.000 0.117 0.000 1.277 108 A HN -0.836 7.343 8.150 0.048 0.000 0.419 109 L N -1.973 119.353 121.223 0.173 0.000 2.334 109 L HA 0.518 5.022 4.340 0.147 -0.076 0.276 109 L C -1.791 175.263 176.870 0.306 0.000 1.014 109 L CA -1.180 53.774 54.840 0.189 0.000 0.815 109 L CB 3.793 45.955 42.059 0.170 0.000 1.268 109 L HN 0.865 9.073 8.230 0.195 0.139 0.428 110 F N 4.569 124.585 119.950 0.110 0.000 2.480 110 F HA 0.736 5.508 4.527 0.183 -0.135 0.329 110 F C -1.972 173.910 175.800 0.137 0.000 1.091 110 F CA -3.335 54.753 58.000 0.146 0.000 0.972 110 F CB 3.573 42.662 39.000 0.148 0.000 1.150 110 F HN 1.117 9.463 8.300 0.298 0.133 0.467 111 V N 6.973 126.677 119.914 -0.349 0.000 2.735 111 V HA 0.260 4.123 4.120 -0.429 0.000 0.310 111 V C -1.494 174.237 176.094 -0.605 0.000 1.061 111 V CA -1.003 61.084 62.300 -0.356 0.000 0.913 111 V CB 3.151 35.078 31.823 0.174 0.000 1.005 111 V HN 1.109 9.276 8.190 0.130 0.101 0.428 112 T N 4.782 119.091 114.554 -0.407 0.000 2.853 112 T HA 0.657 4.907 4.350 -0.166 0.000 0.311 112 T C -2.363 172.373 174.700 0.061 0.000 1.307 112 T CA -3.137 58.827 62.100 -0.227 0.000 1.019 112 T CB 1.141 69.809 68.868 -0.334 0.000 1.264 112 T HN 0.058 8.116 8.240 -0.303 0.000 0.497 113 P HA -0.157 4.596 4.420 0.555 0.000 0.215 113 P C -0.650 176.672 177.300 0.038 0.000 1.157 113 P CA 1.997 65.300 63.100 0.338 0.000 0.874 113 P CB 0.413 32.333 31.700 0.367 0.000 0.790 114 K N -6.826 113.567 120.400 -0.011 0.000 2.374 114 K HA 0.191 4.416 4.320 -0.280 -0.073 0.202 114 K C -1.037 175.531 176.600 -0.053 0.000 1.040 114 K CA 0.188 56.409 56.287 -0.110 0.000 1.085 114 K CB 0.350 32.826 32.500 -0.040 0.000 0.873 114 K HN 0.217 8.498 8.250 0.051 0.000 0.539 115 T N -7.979 106.547 114.554 -0.047 0.000 2.900 115 T HA 0.366 4.807 4.350 -0.020 -0.103 0.303 115 T C -2.295 172.286 174.700 -0.198 0.000 1.142 115 T CA -2.266 59.805 62.100 -0.048 0.000 1.007 115 T CB 3.532 72.437 68.868 0.062 0.000 1.156 115 T HN -0.794 7.237 8.240 -0.048 0.179 0.490 116 A N 0.394 123.115 122.820 -0.166 0.000 2.560 116 A HA 0.250 4.413 4.320 -0.461 -0.120 0.300 116 A C -2.593 174.917 177.584 -0.124 0.000 1.062 116 A CA 0.365 52.241 52.037 -0.269 0.000 0.767 116 A CB 2.368 21.151 19.000 -0.362 0.000 1.288 116 A HN 0.480 8.600 8.150 -0.049 0.000 0.396 117 G N 0.302 109.077 108.800 -0.041 0.000 2.578 117 G HA2 0.651 4.561 3.960 -0.084 0.000 0.302 117 G HA3 0.651 4.819 3.960 -0.084 -0.258 0.302 117 G C -3.279 171.645 174.900 0.040 0.000 1.243 117 G CA 0.197 45.276 45.100 -0.035 0.000 0.843 117 G HN 0.594 8.762 8.290 -0.013 0.114 0.486 118 A N -1.979 120.843 122.820 0.003 0.000 2.386 118 A HA 0.619 5.082 4.320 0.085 -0.092 0.311 118 A C -2.566 175.050 177.584 0.053 0.000 1.068 118 A CA -1.697 50.362 52.037 0.036 0.000 0.743 118 A CB 3.433 22.422 19.000 -0.019 0.000 1.258 118 A HN -0.125 7.983 8.150 -0.069 0.000 0.429 119 Q N 3.174 123.022 119.800 0.080 0.000 2.279 119 Q HA 0.233 4.757 4.340 0.096 -0.126 0.256 119 Q C -1.285 174.735 176.000 0.033 0.000 0.937 119 Q CA -0.806 55.041 55.803 0.073 0.000 0.933 119 Q CB 1.716 30.497 28.738 0.071 0.000 1.189 119 Q HN 0.817 9.023 8.270 0.090 0.118 0.417 120 V N 6.391 126.325 119.914 0.032 0.000 2.459 120 V HA 0.667 4.975 4.120 -0.026 -0.204 0.295 120 V C -1.397 174.679 176.094 -0.029 0.000 1.029 120 V CA -2.973 59.323 62.300 -0.006 0.000 0.874 120 V CB 2.709 34.533 31.823 0.001 0.000 0.985 120 V HN -0.376 7.748 8.190 0.064 0.105 0.438 121 V N 5.428 125.300 119.914 -0.070 0.000 2.461 121 V HA 0.274 4.340 4.120 -0.091 0.000 0.275 121 V C -0.932 175.073 176.094 -0.148 0.000 1.047 121 V CA -0.724 61.517 62.300 -0.099 0.000 0.955 121 V CB 0.511 32.277 31.823 -0.094 0.000 0.988 121 V HN -0.024 8.121 8.190 -0.075 0.000 0.471 122 L N 6.982 128.098 121.223 -0.178 0.000 2.325 122 L HA -0.008 4.212 4.340 -0.201 0.000 0.284 122 L C -0.376 176.360 176.870 -0.223 0.000 1.089 122 L CA 0.250 54.956 54.840 -0.224 0.000 0.836 122 L CB -0.933 40.911 42.059 -0.358 0.000 1.184 122 L HN 0.243 8.365 8.230 -0.180 0.000 0.444 123 N N 6.093 124.659 118.700 -0.223 0.000 2.694 123 N HA 0.075 4.710 4.740 -0.175 0.000 0.303 123 N C 0.630 176.029 175.510 -0.186 0.000 1.364 123 N CA -0.562 52.367 53.050 -0.201 0.000 0.862 123 N CB 0.466 38.822 38.487 -0.218 0.000 1.107 123 N HN 0.012 8.241 8.380 -0.253 0.000 0.512 124 E N -0.180 119.916 120.200 -0.172 0.000 2.072 124 E HA -0.296 3.991 4.350 -0.106 0.000 0.191 124 E C 2.447 178.962 176.600 -0.142 0.000 0.985 124 E CA 3.337 59.658 56.400 -0.132 0.000 0.801 124 E CB 0.042 29.680 29.700 -0.103 0.000 0.750 124 E HN 0.224 8.477 8.360 -0.179 0.000 0.452 125 Q N -1.654 118.004 119.800 -0.236 0.000 2.020 125 Q HA -0.331 3.908 4.340 -0.169 0.000 0.202 125 Q C 2.057 177.961 176.000 -0.161 0.000 0.982 125 Q CA 3.767 59.416 55.803 -0.257 0.000 0.838 125 Q CB -0.389 28.030 28.738 -0.531 0.000 0.899 125 Q HN 0.148 8.236 8.270 -0.303 0.000 0.423 126 E N -1.694 118.402 120.200 -0.174 0.000 2.106 126 E HA -0.315 4.114 4.350 0.131 0.000 0.192 126 E C 1.581 178.247 176.600 0.110 0.000 0.984 126 E CA 2.694 59.103 56.400 0.016 0.000 0.806 126 E CB -0.601 29.080 29.700 -0.030 0.000 0.750 126 E HN -0.169 8.031 8.360 -0.267 0.000 0.458 127 L N -1.786 119.416 121.223 -0.035 0.000 2.012 127 L HA -0.258 4.029 4.340 -0.088 0.000 0.210 127 L C 2.461 179.377 176.870 0.077 0.000 1.073 127 L CA 2.854 57.675 54.840 -0.032 0.000 0.748 127 L CB -0.157 41.843 42.059 -0.097 0.000 0.891 127 L HN -0.237 7.826 8.230 -0.106 0.103 0.431 128 Q N -3.138 116.686 119.800 0.040 0.000 2.224 128 Q HA -0.228 4.146 4.340 0.057 0.000 0.203 128 Q C 1.656 177.705 176.000 0.082 0.000 0.970 128 Q CA 2.035 57.870 55.803 0.053 0.000 0.865 128 Q CB -0.072 28.680 28.738 0.023 0.000 0.922 128 Q HN -0.286 7.982 8.270 -0.004 0.000 0.445 129 L N -4.625 116.662 121.223 0.107 0.000 2.591 129 L HA 0.049 4.418 4.340 0.047 0.000 0.228 129 L C -0.003 176.942 176.870 0.124 0.000 1.133 129 L CA 0.090 54.987 54.840 0.096 0.000 0.880 129 L CB 0.275 42.390 42.059 0.094 0.000 1.033 129 L HN -0.746 7.409 8.230 0.106 0.139 0.450 130 W N 1.245 122.507 121.300 -0.063 0.000 2.342 130 W HA 0.182 4.793 4.660 -0.082 0.000 0.310 130 W C -1.429 174.990 176.519 -0.167 0.000 1.128 130 W CA -1.588 55.704 57.345 -0.089 0.000 1.322 130 W CB 1.103 30.529 29.460 -0.058 0.000 1.251 130 W HN -0.577 7.577 8.180 0.307 0.210 0.439 131 P HA 0.148 4.171 4.420 -0.661 0.000 0.272 131 P C -0.618 176.503 177.300 -0.300 0.000 1.230 131 P CA -0.629 62.066 63.100 -0.674 0.000 0.788 131 P CB 1.051 31.975 31.700 -1.294 0.000 0.949 132 S N -1.229 114.381 115.700 -0.149 0.000 2.603 132 S HA -0.167 4.673 4.470 0.063 -0.332 0.229 132 S C 0.420 175.045 174.600 0.042 0.000 0.972 132 S CA 1.326 59.548 58.200 0.036 0.000 0.935 132 S CB -0.279 62.991 63.200 0.117 0.000 0.769 132 S HN 0.420 8.634 8.310 -0.160 0.000 0.536 133 D N -0.919 119.467 120.400 -0.022 0.000 2.305 133 D HA 0.048 4.728 4.640 0.067 0.000 0.206 133 D C 0.770 177.057 176.300 -0.023 0.000 0.974 133 D CA 1.607 55.620 54.000 0.022 0.000 0.871 133 D CB -0.100 40.746 40.800 0.076 0.000 0.947 133 D HN -0.040 8.135 8.370 -0.178 0.088 0.516 134 L N -2.787 118.378 121.223 -0.097 0.000 2.592 134 L HA 0.095 4.412 4.340 -0.038 0.000 0.227 134 L C 0.465 177.425 176.870 0.150 0.000 1.127 134 L CA -0.257 54.547 54.840 -0.060 0.000 0.884 134 L CB -0.662 41.168 42.059 -0.383 0.000 1.065 134 L HN -0.779 7.315 8.230 -0.177 0.030 0.457 135 D N 0.515 120.998 120.400 0.139 0.000 2.092 135 D HA -0.231 4.544 4.640 0.225 0.000 0.193 135 D C 0.265 176.633 176.300 0.113 0.000 0.994 135 D CA 2.524 56.618 54.000 0.157 0.000 0.828 135 D CB -0.440 40.425 40.800 0.108 0.000 0.963 135 D HN -0.559 7.785 8.370 0.081 0.075 0.450 136 K N 0.072 120.519 120.400 0.079 0.000 2.258 136 K HA 0.254 4.607 4.320 0.056 0.000 0.284 136 K C -1.281 175.354 176.600 0.058 0.000 1.051 136 K CA -2.294 54.028 56.287 0.059 0.000 0.923 136 K CB 0.176 32.703 32.500 0.044 0.000 1.046 136 K HN 0.014 8.307 8.250 0.071 0.000 0.474 137 P HA -0.101 4.357 4.420 0.063 0.000 0.323 137 P C -0.230 177.090 177.300 0.032 0.000 1.374 137 P CA -0.213 62.916 63.100 0.047 0.000 0.798 137 P CB 0.403 32.124 31.700 0.035 0.000 1.763 138 S N -2.654 113.059 115.700 0.022 0.000 2.387 138 S HA -0.099 4.379 4.470 0.014 0.000 0.221 138 S C 1.765 176.372 174.600 0.012 0.000 1.041 138 S CA 2.616 60.824 58.200 0.014 0.000 0.959 138 S CB 0.070 63.274 63.200 0.007 0.000 0.843 138 S HN -0.010 8.313 8.310 0.021 0.000 0.488 139 S N 1.354 117.060 115.700 0.010 0.000 2.528 139 S HA 0.069 4.543 4.470 0.007 0.000 0.219 139 S C -0.617 173.989 174.600 0.011 0.000 0.985 139 S CA 0.770 58.975 58.200 0.008 0.000 0.914 139 S CB 0.284 63.487 63.200 0.004 0.000 0.776 139 S HN -0.371 7.945 8.310 0.010 0.000 0.526 140 S N -1.329 114.381 115.700 0.015 0.000 3.787 140 S HA -0.207 4.276 4.470 0.023 0.000 0.321 140 S C -1.097 173.511 174.600 0.014 0.000 1.119 140 S CA 1.194 59.404 58.200 0.018 0.000 0.918 140 S CB -0.320 62.890 63.200 0.017 0.000 0.913 140 S HN -0.348 7.921 8.310 0.017 0.051 0.506 141 E N -0.241 119.966 120.200 0.011 0.000 2.723 141 E HA 0.154 4.508 4.350 0.007 0.000 0.219 141 E C -0.859 175.744 176.600 0.006 0.000 1.060 141 E CA -0.779 55.626 56.400 0.007 0.000 1.291 141 E CB -0.073 29.629 29.700 0.003 0.000 1.265 141 E HN -0.032 8.335 8.360 0.012 0.000 0.438 142 S N -4.277 111.429 115.700 0.010 0.000 3.521 142 S HA -0.401 4.077 4.470 0.012 0.000 0.328 142 S C -1.056 173.548 174.600 0.005 0.000 1.165 142 S CA 0.746 58.950 58.200 0.008 0.000 0.941 142 S CB -0.603 62.599 63.200 0.003 0.000 0.951 142 S HN -0.030 8.220 8.310 0.014 0.068 0.539 143 L N 0.718 121.946 121.223 0.009 0.000 2.499 143 L HA -0.167 4.173 4.340 -0.001 0.000 0.281 143 L C -2.207 174.667 176.870 0.007 0.000 1.234 143 L CA -0.482 54.362 54.840 0.006 0.000 0.839 143 L CB 0.297 42.361 42.059 0.009 0.000 1.104 143 L HN -0.545 7.653 8.230 0.012 0.039 0.500 144 P HA 0.102 4.513 4.420 -0.014 0.000 0.260 144 P C -2.187 175.121 177.300 0.013 0.000 1.207 144 P CA -1.237 61.859 63.100 -0.006 0.000 0.780 144 P CB -0.810 30.880 31.700 -0.018 0.000 0.789 145 P HA -0.076 4.417 4.420 0.123 0.000 0.272 145 P C 0.268 177.597 177.300 0.048 0.000 1.240 145 P CA -0.524 62.612 63.100 0.060 0.000 0.791 145 P CB 0.596 32.304 31.700 0.014 0.000 0.978 146 G N 1.321 110.241 108.800 0.199 0.000 2.330 146 G HA2 -0.196 3.867 3.960 0.171 0.000 0.125 146 G HA3 -0.196 3.801 3.960 0.061 0.000 0.125 146 G C 0.472 175.559 174.900 0.311 0.000 1.060 146 G CA -0.068 45.154 45.100 0.204 0.000 0.743 146 G HN 0.419 8.944 8.290 0.393 0.000 0.480 147 S N -0.733 115.199 115.700 0.386 0.000 2.474 147 S HA -0.213 4.336 4.470 0.132 0.000 0.235 147 S C 0.794 175.532 174.600 0.230 0.000 0.997 147 S CA 2.096 60.421 58.200 0.208 0.000 0.949 147 S CB 0.090 63.355 63.200 0.110 0.000 0.766 147 S HN 0.328 8.959 8.310 0.536 0.000 0.517 148 R N -2.089 118.652 120.500 0.402 0.000 2.335 148 R HA 0.046 4.544 4.340 0.263 0.000 0.210 148 R C 0.809 177.342 176.300 0.389 0.000 0.892 148 R CA 0.295 56.614 56.100 0.365 0.000 1.048 148 R CB 0.096 30.599 30.300 0.339 0.000 1.067 148 R HN -0.270 8.360 8.270 0.705 0.063 0.524 149 A N 0.517 123.552 122.820 0.358 0.000 2.233 149 A HA -0.073 4.412 4.320 0.196 -0.048 0.230 149 A C -1.526 176.193 177.584 0.226 0.000 1.347 149 A CA 0.142 52.310 52.037 0.218 0.000 1.087 149 A CB -1.741 17.322 19.000 0.106 0.000 0.871 149 A HN -0.608 7.653 8.150 0.409 0.135 0.519 150 H N -0.556 118.595 119.070 0.136 0.000 3.018 150 H HA 0.364 4.982 4.556 0.103 0.000 0.334 150 H C -1.401 173.997 175.328 0.118 0.000 0.983 150 H CA -0.940 55.177 56.048 0.115 0.000 1.363 150 H CB 2.491 32.315 29.762 0.104 0.000 1.668 150 H HN -0.252 8.079 8.280 0.329 0.146 0.513 151 V N 7.170 126.901 119.914 -0.306 0.000 2.472 151 V HA 0.349 4.348 4.120 -0.202 0.000 0.290 151 V C -1.252 174.566 176.094 -0.460 0.000 1.037 151 V CA -2.170 59.959 62.300 -0.284 0.000 0.908 151 V CB 2.930 34.705 31.823 -0.081 0.000 0.985 151 V HN 0.519 8.610 8.190 -0.164 0.000 0.454 152 T N 6.084 120.429 114.554 -0.348 0.000 2.897 152 T HA 0.010 4.212 4.350 -0.246 0.000 0.294 152 T C -1.281 173.328 174.700 -0.151 0.000 1.004 152 T CA 0.381 62.342 62.100 -0.231 0.000 1.106 152 T CB 0.928 69.715 68.868 -0.136 0.000 0.949 152 T HN 0.234 8.309 8.240 -0.275 0.000 0.520 153 L N 2.539 123.696 121.223 -0.109 0.000 2.658 153 L HA 0.330 4.624 4.340 -0.075 0.000 0.222 153 L C -1.795 175.026 176.870 -0.082 0.000 1.033 153 L CA 0.591 55.376 54.840 -0.091 0.000 0.949 153 L CB 3.935 45.931 42.059 -0.104 0.000 1.698 153 L HN 0.374 8.546 8.230 -0.098 0.000 0.498 154 G N -4.991 103.745 108.800 -0.107 0.000 2.701 154 G HA2 0.446 4.376 3.960 -0.051 0.000 0.300 154 G HA3 0.446 4.387 3.960 -0.174 -0.085 0.300 154 G C -3.064 171.791 174.900 -0.074 0.000 1.410 154 G CA -0.325 44.714 45.100 -0.101 0.000 1.014 154 G HN 0.269 8.365 8.290 -0.117 0.124 0.509 155 C N 0.882 120.162 119.300 -0.032 0.000 2.888 155 C HA 0.248 4.706 4.460 -0.056 -0.032 0.308 155 C C -1.252 173.693 174.990 -0.074 0.000 1.213 155 C CA -1.122 57.871 59.018 -0.041 0.000 1.461 155 C CB 4.051 31.784 27.740 -0.012 0.000 1.934 155 C HN 0.294 8.517 8.230 -0.012 0.000 0.474 156 A N 2.015 124.727 122.820 -0.179 0.000 2.257 156 A HA 0.588 4.917 4.320 -0.258 -0.163 0.290 156 A C 0.861 178.364 177.584 -0.135 0.000 1.201 156 A CA -0.892 50.957 52.037 -0.314 0.000 0.863 156 A CB 1.636 20.091 19.000 -0.909 0.000 1.256 156 A HN 0.229 8.126 8.150 -0.174 0.148 0.506 157 A N -2.190 120.582 122.820 -0.080 0.000 2.168 157 A HA -0.174 4.150 4.320 0.007 0.000 0.215 157 A C -0.095 177.505 177.584 0.027 0.000 1.152 157 A CA 2.214 54.257 52.037 0.009 0.000 0.716 157 A CB -0.361 18.673 19.000 0.058 0.000 0.794 157 A HN 0.724 8.810 8.150 -0.107 0.000 0.465 158 D N -3.573 116.843 120.400 0.026 0.000 2.369 158 D HA 0.071 4.744 4.640 0.055 0.000 0.211 158 D C -0.463 175.855 176.300 0.030 0.000 1.077 158 D CA -0.003 54.029 54.000 0.054 0.000 0.842 158 D CB 0.434 41.302 40.800 0.113 0.000 0.947 158 D HN -0.128 8.175 8.370 -0.020 0.055 0.509 159 V N 1.992 121.907 119.914 0.002 0.000 2.516 159 V HA -0.326 3.802 4.120 0.014 0.000 0.240 159 V C -0.454 175.652 176.094 0.021 0.000 1.084 159 V CA 1.406 63.711 62.300 0.008 0.000 1.254 159 V CB -0.165 31.658 31.823 -0.000 0.000 1.224 159 V HN -0.853 7.144 8.190 -0.022 0.180 0.480 160 Q N 8.063 127.878 119.800 0.026 0.000 2.299 160 Q HA 0.269 4.619 4.340 0.018 0.000 0.246 160 Q C -0.495 175.514 176.000 0.016 0.000 0.935 160 Q CA -2.591 53.224 55.803 0.020 0.000 0.887 160 Q CB -0.307 28.445 28.738 0.022 0.000 1.223 160 Q HN -0.079 8.198 8.270 0.031 0.012 0.439 161 P HA -0.090 4.330 4.420 -0.001 0.000 0.221 161 P C 0.931 178.226 177.300 -0.008 0.000 1.150 161 P CA 2.438 65.535 63.100 -0.005 0.000 0.800 161 P CB 0.224 31.913 31.700 -0.018 0.000 0.787 162 V N -0.525 119.387 119.914 -0.003 0.000 2.788 162 V HA -0.171 3.942 4.120 -0.011 0.000 0.251 162 V C 1.095 177.191 176.094 0.002 0.000 1.068 162 V CA 1.934 64.231 62.300 -0.004 0.000 1.090 162 V CB -0.285 31.537 31.823 -0.002 0.000 0.710 162 V HN -0.251 7.912 8.190 0.000 0.027 0.467 163 Q N -0.766 119.041 119.800 0.012 0.000 2.083 163 Q HA -0.233 4.119 4.340 0.020 0.000 0.198 163 Q C 2.146 178.161 176.000 0.026 0.000 0.969 163 Q CA 3.248 59.065 55.803 0.023 0.000 0.838 163 Q CB -0.756 28.003 28.738 0.035 0.000 0.900 163 Q HN 0.162 8.347 8.270 0.014 0.093 0.436 164 T N 0.186 114.754 114.554 0.023 0.000 2.833 164 T HA -0.281 4.099 4.350 0.051 0.000 0.269 164 T C 2.110 176.790 174.700 -0.032 0.000 1.054 164 T CA 4.041 66.152 62.100 0.017 0.000 1.135 164 T CB -0.881 68.002 68.868 0.025 0.000 0.869 164 T HN -0.274 7.978 8.240 0.021 0.000 0.466 165 G N 1.241 110.024 108.800 -0.029 0.000 2.404 165 G HA2 -0.177 3.743 3.960 -0.066 0.000 0.214 165 G HA3 -0.177 3.763 3.960 -0.033 0.000 0.214 165 G C 0.652 175.530 174.900 -0.036 0.000 1.189 165 G CA 1.624 46.698 45.100 -0.043 0.000 0.789 165 G HN -0.664 7.500 8.290 -0.015 0.117 0.533 166 L N 1.489 122.701 121.223 -0.018 0.000 2.044 166 L HA -0.301 4.027 4.340 -0.019 0.000 0.205 166 L C 2.330 179.190 176.870 -0.015 0.000 1.075 166 L CA 2.835 57.667 54.840 -0.015 0.000 0.747 166 L CB -0.351 41.705 42.059 -0.005 0.000 0.903 166 L HN -0.475 7.748 8.230 -0.011 0.000 0.435 167 D N -1.101 119.301 120.400 0.003 0.000 2.182 167 D HA -0.282 4.368 4.640 0.017 0.000 0.201 167 D C 2.830 179.118 176.300 -0.019 0.000 0.986 167 D CA 3.459 57.473 54.000 0.024 0.000 0.847 167 D CB -0.536 40.318 40.800 0.089 0.000 0.942 167 D HN 0.125 8.502 8.370 0.012 0.000 0.467 168 L N -0.690 120.501 121.223 -0.054 0.000 2.023 168 L HA -0.196 4.037 4.340 -0.180 0.000 0.205 168 L C 1.525 178.324 176.870 -0.118 0.000 1.073 168 L CA 2.889 57.647 54.840 -0.136 0.000 0.745 168 L CB 0.195 42.122 42.059 -0.220 0.000 0.900 168 L HN -0.713 7.468 8.230 -0.043 0.024 0.435 169 L N -1.423 119.755 121.223 -0.076 0.000 2.027 169 L HA -0.323 3.988 4.340 -0.048 0.000 0.206 169 L C 2.736 179.576 176.870 -0.049 0.000 1.074 169 L CA 2.842 57.652 54.840 -0.051 0.000 0.745 169 L CB -1.465 40.576 42.059 -0.030 0.000 0.898 169 L HN -0.258 7.932 8.230 -0.067 0.000 0.433 170 E N -1.146 119.028 120.200 -0.045 0.000 2.038 170 E HA -0.288 4.042 4.350 -0.033 0.000 0.195 170 E C 2.691 179.257 176.600 -0.056 0.000 1.000 170 E CA 2.986 59.363 56.400 -0.040 0.000 0.803 170 E CB -0.610 29.073 29.700 -0.028 0.000 0.750 170 E HN 0.410 8.633 8.360 -0.040 0.113 0.448 171 I N 0.491 121.014 120.570 -0.079 0.000 2.335 171 I HA -0.391 3.729 4.170 -0.082 0.000 0.251 171 I C 1.450 177.496 176.117 -0.117 0.000 1.129 171 I CA 3.258 64.490 61.300 -0.113 0.000 1.402 171 I CB 0.039 37.916 38.000 -0.204 0.000 1.069 171 I HN -0.724 7.441 8.210 -0.076 0.000 0.424 172 L N -2.271 118.886 121.223 -0.110 0.000 2.093 172 L HA -0.484 3.799 4.340 -0.095 0.000 0.208 172 L C 1.898 178.735 176.870 -0.055 0.000 1.085 172 L CA 2.719 57.509 54.840 -0.083 0.000 0.755 172 L CB -0.441 41.580 42.059 -0.065 0.000 0.904 172 L HN -0.549 7.500 8.230 -0.109 0.116 0.435 173 Q N -1.458 118.314 119.800 -0.048 0.000 2.020 173 Q HA -0.498 3.824 4.340 -0.030 0.000 0.202 173 Q C 2.557 178.535 176.000 -0.037 0.000 0.982 173 Q CA 3.463 59.244 55.803 -0.036 0.000 0.838 173 Q CB -0.056 28.664 28.738 -0.030 0.000 0.899 173 Q HN -0.367 7.750 8.270 -0.052 0.122 0.423 174 Q N -1.248 118.526 119.800 -0.043 0.000 2.030 174 Q HA -0.302 4.015 4.340 -0.038 0.000 0.204 174 Q C 2.728 178.701 176.000 -0.045 0.000 0.986 174 Q CA 3.115 58.893 55.803 -0.043 0.000 0.843 174 Q CB -0.242 28.468 28.738 -0.046 0.000 0.904 174 Q HN -0.570 7.672 8.270 -0.047 0.000 0.420 175 V N -0.823 119.062 119.914 -0.049 0.000 2.568 175 V HA -0.400 3.691 4.120 -0.048 0.000 0.253 175 V C 1.784 177.859 176.094 -0.031 0.000 1.072 175 V CA 3.584 65.859 62.300 -0.041 0.000 1.084 175 V CB -0.257 31.545 31.823 -0.036 0.000 0.676 175 V HN -0.482 7.674 8.190 -0.056 0.000 0.469 176 K N -0.510 119.871 120.400 -0.032 0.000 2.097 176 K HA -0.165 4.141 4.320 -0.023 0.000 0.205 176 K C 1.059 177.645 176.600 -0.024 0.000 1.050 176 K CA 2.198 58.469 56.287 -0.026 0.000 0.938 176 K CB -0.538 31.946 32.500 -0.027 0.000 0.718 176 K HN -0.678 7.401 8.250 -0.037 0.149 0.442 177 G N -3.463 105.321 108.800 -0.027 0.000 3.262 177 G HA2 0.155 4.102 3.960 -0.022 0.000 0.228 177 G HA3 0.155 4.099 3.960 -0.026 0.000 0.228 177 G C -0.037 174.846 174.900 -0.029 0.000 1.197 177 G CA -0.807 44.278 45.100 -0.026 0.000 0.819 177 G HN -0.569 7.579 8.290 -0.031 0.124 0.531 178 G N -0.870 107.911 108.800 -0.031 0.000 2.225 178 G HA2 -0.293 3.646 3.960 -0.035 0.000 0.267 178 G HA3 -0.293 3.650 3.960 -0.028 0.000 0.267 178 G C -0.178 174.686 174.900 -0.061 0.000 1.024 178 G CA 0.472 45.550 45.100 -0.038 0.000 0.784 178 G HN -0.572 7.501 8.290 -0.028 0.200 0.507 179 S N -0.871 114.790 115.700 -0.066 0.000 2.472 179 S HA 0.152 4.564 4.470 -0.096 0.000 0.191 179 S C -1.635 172.916 174.600 -0.082 0.000 1.244 179 S CA -0.509 57.645 58.200 -0.077 0.000 1.227 179 S CB 0.565 63.732 63.200 -0.055 0.000 1.381 179 S HN -0.756 7.496 8.310 -0.056 0.024 0.394 180 Q N 1.887 121.621 119.800 -0.110 0.000 4.056 180 Q HA 0.178 4.475 4.340 -0.072 0.000 0.163 180 Q C -2.046 173.885 176.000 -0.114 0.000 0.865 180 Q CA 0.323 56.073 55.803 -0.087 0.000 0.779 180 Q CB 1.080 29.783 28.738 -0.058 0.000 1.500 180 Q HN -0.308 7.876 8.270 -0.144 0.000 0.462 181 G N 0.579 109.253 108.800 -0.210 0.000 2.733 181 G HA2 -0.069 4.004 3.960 0.013 0.000 0.223 181 G HA3 -0.069 3.640 3.960 -0.417 0.000 0.223 181 G C -1.608 172.770 174.900 -0.870 0.000 3.546 181 G CA 0.240 45.132 45.100 -0.347 0.000 0.654 181 G HN -0.545 7.629 8.290 -0.194 0.000 0.432 182 E N 2.109 122.183 120.200 -0.209 0.000 2.200 182 E HA 0.064 4.275 4.350 -0.233 0.000 0.283 182 E C -0.119 176.696 176.600 0.358 0.000 1.015 182 E CA -1.629 54.740 56.400 -0.050 0.000 0.819 182 E CB 2.020 31.736 29.700 0.027 0.000 1.081 182 E HN -0.504 7.797 8.360 -0.004 0.057 0.397 183 E N 6.581 127.109 120.200 0.546 0.000 1.909 183 E HA -0.107 4.747 4.350 0.471 -0.222 0.253 183 E C 0.121 176.842 176.600 0.203 0.000 1.268 183 E CA 1.021 57.680 56.400 0.433 0.000 0.999 183 E CB -1.309 28.571 29.700 0.301 0.000 1.072 183 E HN 0.580 9.229 8.360 0.481 0.000 0.428 184 V N -3.478 116.555 119.914 0.199 0.000 3.070 184 V HA 0.471 4.624 4.120 0.055 0.000 0.345 184 V C -1.354 174.720 176.094 -0.034 0.000 1.403 184 V CA -1.857 60.512 62.300 0.115 0.000 1.155 184 V CB 0.064 31.996 31.823 0.181 0.000 1.140 184 V HN -0.184 8.166 8.190 0.287 0.012 0.505 185 G N -0.578 108.119 108.800 -0.172 0.000 2.182 185 G HA2 0.023 2.907 3.960 -1.793 0.000 0.293 185 G HA3 0.023 3.739 3.960 -0.405 0.000 0.293 185 G C -2.577 172.275 174.900 -0.080 0.000 1.409 185 G CA 0.295 45.044 45.100 -0.584 0.000 1.153 185 G HN -0.836 7.374 8.290 -0.033 0.060 0.586 186 E N 5.704 125.916 120.200 0.021 0.000 2.290 186 E HA -0.074 4.274 4.350 -0.003 0.000 0.277 186 E C -1.404 175.239 176.600 0.072 0.000 1.035 186 E CA 0.003 56.445 56.400 0.070 0.000 0.873 186 E CB 1.236 30.967 29.700 0.051 0.000 1.029 186 E HN 0.205 8.479 8.360 -0.145 0.000 0.419 187 L N 7.219 128.411 121.223 -0.052 0.000 2.362 187 L HA 0.632 4.853 4.340 -0.198 0.000 0.275 187 L C -1.491 175.306 176.870 -0.122 0.000 0.998 187 L CA -3.237 51.507 54.840 -0.161 0.000 0.820 187 L CB 2.405 44.293 42.059 -0.284 0.000 1.270 187 L HN -0.247 7.950 8.230 -0.055 0.000 0.415 188 P HA -0.119 4.269 4.420 -0.054 0.000 0.217 188 P C 0.045 177.321 177.300 -0.039 0.000 1.148 188 P CA 2.023 65.081 63.100 -0.070 0.000 0.834 188 P CB 0.193 31.852 31.700 -0.068 0.000 0.783 189 R N -4.690 115.788 120.500 -0.038 0.000 2.359 189 R HA 0.160 4.521 4.340 0.035 0.000 0.231 189 R C -0.599 175.722 176.300 0.035 0.000 0.913 189 R CA -0.491 55.633 56.100 0.040 0.000 1.075 189 R CB 0.628 31.032 30.300 0.172 0.000 1.087 189 R HN 0.100 8.281 8.270 -0.102 0.028 0.515 190 G N -2.700 106.087 108.800 -0.022 0.000 2.579 190 G HA2 0.035 3.979 3.960 -0.027 0.000 0.080 190 G HA3 0.035 4.195 3.960 0.002 -0.198 0.080 190 G C -2.804 172.056 174.900 -0.068 0.000 1.040 190 G CA 0.724 45.807 45.100 -0.028 0.000 1.118 190 G HN 0.105 8.148 8.290 -0.054 0.214 0.485 191 K N -1.961 118.390 120.400 -0.082 0.000 2.578 191 K HA 0.490 4.948 4.320 -0.076 -0.184 0.287 191 K C -2.816 173.739 176.600 -0.076 0.000 1.010 191 K CA -1.043 55.182 56.287 -0.103 0.000 0.889 191 K CB 3.900 36.297 32.500 -0.172 0.000 1.514 191 K HN -0.322 7.893 8.250 -0.058 0.000 0.424 192 L N 0.228 121.434 121.223 -0.028 0.000 2.313 192 L HA 0.716 5.322 4.340 0.114 -0.197 0.283 192 L C -2.412 174.605 176.870 0.245 0.000 1.013 192 L CA -1.676 53.221 54.840 0.094 0.000 0.816 192 L CB 3.163 45.264 42.059 0.069 0.000 1.236 192 L HN 0.720 8.829 8.230 -0.036 0.100 0.419 193 Y N 6.126 126.548 120.300 0.204 0.000 2.328 193 Y HA 0.348 5.092 4.550 0.173 -0.090 0.337 193 Y C -0.475 175.607 175.900 0.304 0.000 0.966 193 Y CA -3.477 54.746 58.100 0.205 0.000 1.136 193 Y CB 1.926 40.475 38.460 0.148 0.000 1.170 193 Y HN 1.131 9.507 8.280 0.381 0.133 0.470 194 S N 3.536 119.506 115.700 0.450 0.000 2.507 194 S HA -0.112 4.766 4.470 0.680 0.000 0.299 194 S C 0.708 175.443 174.600 0.225 0.000 1.214 194 S CA 0.167 58.620 58.200 0.421 0.000 1.137 194 S CB -0.321 63.069 63.200 0.315 0.000 1.009 194 S HN 0.832 9.280 8.310 0.411 0.108 0.512 195 L N 8.950 130.322 121.223 0.249 0.000 2.682 195 L HA -0.068 4.478 4.340 0.086 -0.154 0.240 195 L C -1.129 175.775 176.870 0.056 0.000 1.178 195 L CA -0.763 54.160 54.840 0.139 0.000 0.970 195 L CB -1.089 41.091 42.059 0.202 0.000 1.179 195 L HN -0.214 8.155 8.230 0.357 0.076 0.435 196 G N -3.020 105.800 108.800 0.033 0.000 2.402 196 G HA2 -0.145 3.800 3.960 -0.025 0.000 0.666 196 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.666 196 G C -2.275 172.596 174.900 -0.047 0.000 1.402 196 G CA -0.967 44.123 45.100 -0.015 0.000 0.920 196 G HN -0.922 7.283 8.290 0.067 0.125 0.651 197 K N 0.655 121.003 120.400 -0.088 0.000 2.256 197 K HA -0.325 3.852 4.320 -0.239 0.000 0.213 197 K C -0.785 175.699 176.600 -0.194 0.000 1.182 197 K CA 0.688 56.857 56.287 -0.196 0.000 1.224 197 K CB -1.917 30.459 32.500 -0.206 0.000 1.197 197 K HN 0.303 8.507 8.250 -0.077 0.000 0.223 198 G N 0.569 109.315 108.800 -0.090 0.000 3.655 198 G HA2 -0.105 3.988 3.960 0.221 0.000 0.219 198 G HA3 -0.105 3.831 3.960 -0.040 0.000 0.219 198 G C -1.541 173.180 174.900 -0.299 0.000 0.933 198 G CA -0.070 45.011 45.100 -0.032 0.000 0.856 198 G HN 0.663 8.849 8.290 -0.081 0.056 0.523 199 R N -0.230 120.101 120.500 -0.282 0.000 2.873 199 R HA 0.639 4.846 4.340 -0.222 0.000 0.264 199 R C -1.404 174.759 176.300 -0.228 0.000 1.026 199 R CA -1.524 54.487 56.100 -0.148 0.000 1.002 199 R CB 2.884 33.361 30.300 0.294 0.000 1.174 199 R HN -0.055 7.986 8.270 -0.165 0.130 0.488 200 W N -2.527 119.017 121.300 0.408 0.000 3.083 200 W HA 0.333 5.371 4.660 0.351 -0.168 0.333 200 W C -1.879 174.906 176.519 0.444 0.000 1.217 200 W CA -0.744 56.822 57.345 0.370 0.000 1.170 200 W CB 4.759 34.419 29.460 0.333 0.000 1.437 200 W HN 0.762 9.202 8.180 0.433 0.000 0.557 201 M N -3.650 116.318 119.600 0.614 0.000 2.575 201 M HA 0.908 5.881 4.480 0.510 -0.187 0.284 201 M C -2.404 174.101 176.300 0.341 0.000 1.253 201 M CA -0.860 54.725 55.300 0.474 0.000 0.861 201 M CB 4.599 37.437 32.600 0.397 0.000 1.733 201 M HN 0.600 9.264 8.290 0.623 0.000 0.462 202 L N 2.661 124.046 121.223 0.270 0.000 2.372 202 L HA 0.841 5.479 4.340 0.137 -0.216 0.274 202 L C -1.328 175.636 176.870 0.157 0.000 0.988 202 L CA -1.793 53.162 54.840 0.192 0.000 0.833 202 L CB 3.622 45.827 42.059 0.245 0.000 1.236 202 L HN 1.167 9.450 8.230 0.287 0.118 0.410 203 S N 7.423 123.166 115.700 0.072 0.000 2.416 203 S HA 0.209 4.723 4.470 0.074 0.000 0.287 203 S C -0.737 173.897 174.600 0.056 0.000 1.139 203 S CA -0.643 57.583 58.200 0.044 0.000 1.058 203 S CB 0.328 63.506 63.200 -0.037 0.000 0.967 203 S HN 0.525 8.844 8.310 0.015 0.000 0.495 204 L N 5.423 126.695 121.223 0.082 0.000 2.456 204 L HA -0.179 4.246 4.340 0.142 0.000 0.272 204 L C 0.326 177.221 176.870 0.043 0.000 1.189 204 L CA 0.342 55.235 54.840 0.088 0.000 0.846 204 L CB -0.298 41.798 42.059 0.062 0.000 1.111 204 L HN -0.290 7.987 8.230 0.080 0.000 0.475 205 A N 3.674 126.519 122.820 0.043 0.000 1.930 205 A HA -0.040 4.284 4.320 0.007 0.000 0.215 205 A C 0.393 177.984 177.584 0.013 0.000 1.176 205 A CA 2.171 54.219 52.037 0.018 0.000 0.632 205 A CB 0.484 19.494 19.000 0.016 0.000 0.819 205 A HN 0.267 8.458 8.150 0.069 0.000 0.445 206 K N -2.087 118.323 120.400 0.017 0.000 2.564 206 K HA 0.136 4.457 4.320 0.001 0.000 0.205 206 K C -1.349 175.250 176.600 -0.001 0.000 1.053 206 K CA -0.974 55.316 56.287 0.005 0.000 1.072 206 K CB 0.029 32.532 32.500 0.005 0.000 0.822 206 K HN 0.085 8.352 8.250 0.029 0.000 0.497 207 K N -4.795 115.606 120.400 0.002 0.000 0.820 207 K HA -0.401 4.006 4.320 -0.002 -0.088 0.789 207 K C -0.920 175.665 176.600 -0.023 0.000 2.208 207 K CA 1.391 57.672 56.287 -0.009 0.000 1.494 207 K CB -0.103 32.386 32.500 -0.018 0.000 2.681 207 K HN -0.301 7.782 8.250 0.012 0.174 0.276 208 M N 2.121 121.698 119.600 -0.039 0.000 2.018 208 M HA 0.221 4.666 4.480 -0.057 0.000 0.311 208 M C -1.711 174.559 176.300 -0.049 0.000 0.928 208 M CA -1.029 54.236 55.300 -0.058 0.000 0.911 208 M CB 1.169 33.713 32.600 -0.094 0.000 1.447 208 M HN 0.138 8.301 8.290 -0.035 0.106 0.407 209 E N 8.351 128.527 120.200 -0.039 0.000 2.134 209 E HA 0.821 5.484 4.350 -0.038 -0.336 0.278 209 E C -0.393 176.195 176.600 -0.021 0.000 0.959 209 E CA -1.060 55.321 56.400 -0.031 0.000 0.783 209 E CB 1.329 31.015 29.700 -0.022 0.000 1.095 209 E HN 0.231 8.570 8.360 -0.036 0.000 0.399 210 V N -0.998 118.908 119.914 -0.013 0.000 3.001 210 V HA 0.417 4.539 4.120 0.002 0.000 0.314 210 V C -2.050 174.061 176.094 0.027 0.000 1.099 210 V CA -3.476 58.828 62.300 0.005 0.000 0.989 210 V CB 3.346 35.175 31.823 0.009 0.000 1.040 210 V HN 0.054 8.232 8.190 -0.021 0.000 0.434 211 K N 2.358 122.783 120.400 0.041 0.000 2.276 211 K HA 0.014 4.371 4.320 0.062 0.000 0.285 211 K C -1.371 175.289 176.600 0.100 0.000 1.062 211 K CA -0.255 56.068 56.287 0.060 0.000 0.918 211 K CB 0.549 33.074 32.500 0.043 0.000 1.055 211 K HN 0.313 8.583 8.250 0.033 0.000 0.477 212 A N 6.056 128.955 122.820 0.132 0.000 2.479 212 A HA 1.060 5.651 4.320 0.221 -0.138 0.296 212 A C -2.203 175.533 177.584 0.254 0.000 1.121 212 A CA -2.413 49.753 52.037 0.214 0.000 0.743 212 A CB 4.116 23.271 19.000 0.257 0.000 1.323 212 A HN 0.893 8.997 8.150 0.118 0.116 0.415 213 I N -2.417 118.350 120.570 0.329 0.000 2.545 213 I HA 0.439 4.927 4.170 0.311 -0.131 0.292 213 I C -1.320 175.087 176.117 0.482 0.000 1.040 213 I CA -1.105 60.395 61.300 0.333 0.000 1.068 213 I CB 3.791 41.922 38.000 0.217 0.000 1.251 213 I HN -0.078 8.349 8.210 0.361 0.000 0.424 214 F N 8.860 129.029 119.950 0.366 0.000 2.438 214 F HA 0.677 5.554 4.527 0.277 -0.183 0.356 214 F C -1.374 174.591 175.800 0.275 0.000 1.099 214 F CA -1.749 56.468 58.000 0.361 0.000 1.185 214 F CB 1.794 41.061 39.000 0.446 0.000 1.115 214 F HN 0.390 9.042 8.300 0.586 0.000 0.526 215 T N 7.282 121.754 114.554 -0.137 0.000 2.700 215 T HA 0.187 4.535 4.350 -0.003 0.000 0.307 215 T C -2.382 171.920 174.700 -0.663 0.000 1.580 215 T CA -1.225 60.747 62.100 -0.213 0.000 0.992 215 T CB 2.385 71.178 68.868 -0.124 0.000 1.577 215 T HN 0.854 8.979 8.240 -0.191 0.000 0.496 216 G N 0.160 108.445 108.800 -0.857 0.000 2.544 216 G HA2 0.441 3.945 3.960 -1.069 0.000 0.313 216 G HA3 0.441 3.642 3.960 -1.265 0.000 0.313 216 G C -2.227 172.394 174.900 -0.466 0.000 1.316 216 G CA -0.862 43.644 45.100 -0.990 0.000 0.944 216 G HN -0.096 7.841 8.290 -0.589 0.000 0.489 217 Y N 5.249 125.156 120.300 -0.656 0.000 2.393 217 Y HA 0.312 4.707 4.550 -0.259 0.000 0.341 217 Y C -0.611 175.077 175.900 -0.353 0.000 0.988 217 Y CA -1.839 56.018 58.100 -0.405 0.000 1.078 217 Y CB 3.602 41.904 38.460 -0.263 0.000 1.203 217 Y HN -0.149 7.635 8.280 -0.827 0.000 0.453 218 Y N 3.815 124.017 120.300 -0.164 0.000 2.472 218 Y HA 0.162 4.641 4.550 -0.233 -0.070 0.288 218 Y C -1.371 174.376 175.900 -0.256 0.000 1.154 218 Y CA -1.052 56.903 58.100 -0.242 0.000 1.238 218 Y CB 1.189 39.484 38.460 -0.274 0.000 1.287 218 Y HN 0.183 8.321 8.280 -0.236 0.000 0.524 219 G N 0.000 108.265 108.800 -0.892 0.000 5.446 219 G HA2 0.000 nan 3.960 nan 0.000 0.244 219 G HA3 0.000 3.769 3.960 -0.319 0.000 0.244 219 G CA 0.000 44.689 45.100 -0.684 0.000 0.502 219 G HN 0.000 7.250 8.290 -1.733 0.000 0.925