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 2kly_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGTALKRLM AEYKQLTLNP PEGIVAGPMN EENFFEWEAL IMGPEDTCFE DATA SEQUENCE FGVFPAILSF PLDYPLSPPK MRFTCEMFHP NIYPDGRVCI SILHAPGDDP DATA SEQUENCE MGYESSAERW SPVQSVEKIL LSVVSMLAEP NDESGANVDA SKMWRDDREQ DATA SEQUENCE FYKIAKQIVQ KSLGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.508 4.480 0.046 0.000 0.227 1 M C 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N -2.020 120.867 122.820 0.112 0.000 2.578 2 A HA 0.384 4.910 4.320 0.342 0.000 0.255 2 A C 0.622 178.311 177.584 0.174 0.000 1.251 2 A CA -0.748 51.419 52.037 0.217 0.000 0.882 2 A CB 1.326 20.450 19.000 0.207 0.000 1.416 2 A HN -0.512 7.686 8.150 0.080 0.000 0.462 3 G N -0.577 108.330 108.800 0.177 0.000 5.155 3 G HA2 -0.391 3.605 3.960 0.059 0.000 0.239 3 G HA3 -0.391 3.611 3.960 0.070 0.000 0.239 3 G C 1.396 176.333 174.900 0.063 0.000 1.409 3 G CA 1.666 46.818 45.100 0.086 0.000 0.927 3 G HN 0.180 8.624 8.290 0.257 0.000 0.710 4 T N 4.253 118.852 114.554 0.077 0.000 2.962 4 T HA -0.300 4.071 4.350 0.036 0.000 0.270 4 T C 1.586 176.344 174.700 0.095 0.000 1.088 4 T CA 3.535 65.673 62.100 0.063 0.000 1.127 4 T CB -0.494 68.408 68.868 0.057 0.000 0.883 4 T HN -0.117 8.134 8.240 0.085 0.040 0.493 5 A N 1.085 124.003 122.820 0.163 0.000 1.854 5 A HA -0.161 4.352 4.320 0.322 0.000 0.214 5 A C 1.393 178.998 177.584 0.035 0.000 1.192 5 A CA 2.783 54.963 52.037 0.237 0.000 0.611 5 A CB -1.338 17.916 19.000 0.423 0.000 0.832 5 A HN 0.213 8.450 8.150 0.181 0.022 0.442 6 L N -0.994 120.192 121.223 -0.061 0.000 1.989 6 L HA -0.389 3.688 4.340 -0.438 0.000 0.211 6 L C 1.714 178.463 176.870 -0.202 0.000 1.071 6 L CA 2.711 57.397 54.840 -0.256 0.000 0.749 6 L CB -0.084 41.850 42.059 -0.209 0.000 0.890 6 L HN -0.453 7.819 8.230 0.069 0.000 0.431 7 K N -2.612 117.726 120.400 -0.104 0.000 2.097 7 K HA -0.406 3.838 4.320 -0.126 0.000 0.206 7 K C 2.088 178.665 176.600 -0.037 0.000 1.049 7 K CA 3.109 59.347 56.287 -0.081 0.000 0.933 7 K CB -0.649 31.827 32.500 -0.040 0.000 0.717 7 K HN 0.419 8.525 8.250 -0.060 0.108 0.442 8 R N 0.337 120.838 120.500 0.002 0.000 2.081 8 R HA -0.233 4.126 4.340 0.031 0.000 0.235 8 R C 2.230 178.548 176.300 0.030 0.000 1.131 8 R CA 2.332 58.459 56.100 0.045 0.000 0.960 8 R CB -0.770 29.607 30.300 0.128 0.000 0.856 8 R HN -0.598 7.588 8.270 0.015 0.093 0.436 9 L N -2.049 119.149 121.223 -0.042 0.000 2.291 9 L HA -0.214 4.023 4.340 -0.172 0.000 0.214 9 L C 1.927 178.954 176.870 0.261 0.000 1.120 9 L CA 2.688 57.505 54.840 -0.038 0.000 0.799 9 L CB -0.508 41.450 42.059 -0.168 0.000 0.925 9 L HN 0.093 8.201 8.230 -0.074 0.078 0.446 10 M N -0.409 119.216 119.600 0.042 0.000 2.200 10 M HA -0.262 4.281 4.480 0.105 0.000 0.265 10 M C 1.965 178.374 176.300 0.183 0.000 1.066 10 M CA 1.866 57.191 55.300 0.042 0.000 1.127 10 M CB -1.422 31.079 32.600 -0.166 0.000 1.379 10 M HN 0.157 8.269 8.290 -0.070 0.136 0.420 11 A N -0.103 122.780 122.820 0.106 0.000 1.902 11 A HA -0.331 4.044 4.320 0.092 0.000 0.217 11 A C 2.079 179.749 177.584 0.145 0.000 1.181 11 A CA 3.698 55.796 52.037 0.100 0.000 0.623 11 A CB -1.060 17.971 19.000 0.051 0.000 0.818 11 A HN 0.313 8.495 8.150 0.052 0.000 0.443 12 E N -1.782 118.514 120.200 0.160 0.000 2.058 12 E HA -0.353 4.063 4.350 0.111 0.000 0.194 12 E C 2.241 179.054 176.600 0.356 0.000 0.997 12 E CA 2.996 59.499 56.400 0.171 0.000 0.801 12 E CB -0.399 29.304 29.700 0.006 0.000 0.746 12 E HN -0.203 8.232 8.360 0.126 0.000 0.450 13 Y N 1.248 121.811 120.300 0.437 0.000 2.014 13 Y HA -0.503 4.387 4.550 0.567 0.000 0.270 13 Y C 2.073 178.102 175.900 0.215 0.000 1.145 13 Y CA 3.398 61.765 58.100 0.444 0.000 1.106 13 Y CB -0.179 38.543 38.460 0.437 0.000 0.968 13 Y HN 0.102 8.598 8.280 0.663 0.182 0.484 14 K N -2.892 117.637 120.400 0.214 0.000 2.034 14 K HA -0.560 3.745 4.320 -0.024 0.000 0.214 14 K C 2.454 179.054 176.600 0.000 0.000 1.051 14 K CA 4.053 60.373 56.287 0.055 0.000 0.931 14 K CB -0.456 32.104 32.500 0.101 0.000 0.715 14 K HN 0.129 8.613 8.250 0.390 0.000 0.446 15 Q N -1.844 117.983 119.800 0.045 0.000 2.167 15 Q HA -0.195 4.152 4.340 0.012 0.000 0.202 15 Q C 2.773 178.782 176.000 0.015 0.000 0.970 15 Q CA 3.170 58.989 55.803 0.027 0.000 0.855 15 Q CB -0.264 28.497 28.738 0.039 0.000 0.911 15 Q HN -0.447 7.876 8.270 0.088 0.000 0.438 16 L N -0.814 120.429 121.223 0.033 0.000 2.083 16 L HA -0.288 4.076 4.340 0.039 0.000 0.209 16 L C 2.229 179.068 176.870 -0.052 0.000 1.083 16 L CA 2.712 57.568 54.840 0.027 0.000 0.752 16 L CB -0.310 41.819 42.059 0.117 0.000 0.899 16 L HN 0.094 8.369 8.230 0.074 0.000 0.433 17 T N -0.205 114.262 114.554 -0.146 0.000 2.770 17 T HA -0.296 3.945 4.350 -0.181 0.000 0.263 17 T C 1.533 176.177 174.700 -0.093 0.000 1.039 17 T CA 3.990 65.978 62.100 -0.187 0.000 1.142 17 T CB 0.017 68.692 68.868 -0.322 0.000 0.868 17 T HN -0.166 7.869 8.240 -0.164 0.106 0.435 18 L N -0.565 120.620 121.223 -0.064 0.000 2.044 18 L HA -0.187 4.133 4.340 -0.035 0.000 0.205 18 L C 0.719 177.576 176.870 -0.021 0.000 1.075 18 L CA 2.362 57.182 54.840 -0.034 0.000 0.747 18 L CB 0.514 42.562 42.059 -0.019 0.000 0.903 18 L HN 0.265 8.344 8.230 -0.067 0.111 0.435 19 N N -2.767 115.925 118.700 -0.014 0.000 2.904 19 N HA 0.362 5.098 4.740 -0.006 0.000 0.257 19 N C -2.505 173.005 175.510 0.001 0.000 1.363 19 N CA -2.278 50.769 53.050 -0.004 0.000 0.856 19 N CB 0.891 39.379 38.487 0.002 0.000 1.166 19 N HN -0.071 8.177 8.380 -0.015 0.122 0.499 20 P HA 0.207 4.737 4.420 0.011 -0.103 0.276 20 P C -2.050 175.258 177.300 0.013 0.000 1.264 20 P CA -1.542 61.560 63.100 0.005 0.000 0.769 20 P CB -0.238 31.460 31.700 -0.004 0.000 0.840 21 P HA 0.024 4.454 4.420 0.018 0.000 0.272 21 P C -0.307 177.007 177.300 0.024 0.000 1.223 21 P CA -0.662 62.453 63.100 0.024 0.000 0.784 21 P CB 0.904 32.624 31.700 0.033 0.000 0.923 22 E N 0.969 121.180 120.200 0.018 0.000 2.383 22 E HA -0.245 4.113 4.350 0.013 0.000 0.264 22 E C 0.737 177.351 176.600 0.024 0.000 1.050 22 E CA 0.355 56.764 56.400 0.016 0.000 0.896 22 E CB -0.034 29.671 29.700 0.008 0.000 0.982 22 E HN 0.039 8.409 8.360 0.016 0.000 0.424 23 G N 2.216 111.031 108.800 0.025 0.000 2.245 23 G HA2 -0.309 3.671 3.960 0.032 0.000 0.264 23 G HA3 -0.309 3.675 3.960 0.039 0.000 0.264 23 G C -1.517 173.418 174.900 0.058 0.000 0.985 23 G CA 0.860 45.983 45.100 0.038 0.000 0.625 23 G HN 0.475 8.775 8.290 0.016 0.000 0.536 24 I N 0.672 121.276 120.570 0.057 0.000 2.436 24 I HA 0.446 4.809 4.170 0.092 -0.138 0.289 24 I C -0.731 175.430 176.117 0.073 0.000 1.010 24 I CA -0.853 60.493 61.300 0.077 0.000 1.098 24 I CB 2.478 40.526 38.000 0.080 0.000 1.266 24 I HN -0.933 7.231 8.210 0.046 0.073 0.434 25 V N 8.739 128.704 119.914 0.084 0.000 2.409 25 V HA 0.214 4.372 4.120 0.064 0.000 0.290 25 V C -2.088 174.069 176.094 0.105 0.000 1.017 25 V CA -1.076 61.270 62.300 0.075 0.000 0.841 25 V CB 2.309 34.164 31.823 0.053 0.000 1.003 25 V HN 0.278 8.525 8.190 0.096 0.000 0.426 26 A N 6.852 129.751 122.820 0.131 0.000 2.520 26 A HA 1.033 5.665 4.320 0.162 -0.215 0.298 26 A C -1.842 175.837 177.584 0.158 0.000 1.051 26 A CA -0.882 51.278 52.037 0.205 0.000 0.690 26 A CB 3.887 23.090 19.000 0.339 0.000 1.281 26 A HN 0.317 8.536 8.150 0.114 0.000 0.402 27 G N -0.549 108.267 108.800 0.026 0.000 2.704 27 G HA2 0.569 4.205 3.960 -0.539 0.000 0.293 27 G HA3 0.569 4.383 3.960 -0.242 0.000 0.293 27 G C -3.752 170.743 174.900 -0.674 0.000 1.421 27 G CA -1.555 43.337 45.100 -0.347 0.000 0.870 27 G HN 0.218 8.546 8.290 0.063 0.000 0.492 28 P HA 0.184 3.948 4.420 -1.329 -0.141 0.275 28 P C -0.832 176.093 177.300 -0.626 0.000 1.228 28 P CA -0.787 61.473 63.100 -1.401 0.000 0.786 28 P CB 0.993 31.392 31.700 -2.169 0.000 0.927 29 M N 3.527 122.920 119.600 -0.345 0.000 2.557 29 M HA -0.071 4.307 4.480 -0.170 0.000 0.328 29 M C -0.790 175.412 176.300 -0.164 0.000 1.423 29 M CA -1.552 53.642 55.300 -0.176 0.000 1.418 29 M CB -2.675 29.890 32.600 -0.057 0.000 1.381 29 M HN 0.427 8.449 8.290 -0.262 0.111 0.467 30 N N 3.498 122.086 118.700 -0.185 0.000 3.996 30 N HA -0.304 4.367 4.740 -0.114 0.000 0.296 30 N C 0.041 175.455 175.510 -0.160 0.000 2.150 30 N CA 0.844 53.817 53.050 -0.128 0.000 2.698 30 N CB 0.497 38.953 38.487 -0.051 0.000 0.443 30 N HN -0.212 8.045 8.380 -0.205 0.000 0.615 31 E N 3.596 123.722 120.200 -0.124 0.000 2.510 31 E HA -0.194 4.056 4.350 -0.167 0.000 0.202 31 E C -0.035 176.677 176.600 0.187 0.000 1.072 31 E CA 2.225 58.630 56.400 0.009 0.000 0.883 31 E CB -0.488 29.234 29.700 0.036 0.000 0.818 31 E HN 0.489 8.788 8.360 -0.102 0.000 0.548 32 E N -2.522 117.732 120.200 0.090 0.000 2.060 32 E HA -0.131 4.274 4.350 0.092 0.000 0.189 32 E C 0.238 176.939 176.600 0.168 0.000 0.974 32 E CA 1.309 57.772 56.400 0.105 0.000 0.808 32 E CB 0.330 30.068 29.700 0.063 0.000 0.768 32 E HN -0.481 7.978 8.360 0.028 -0.083 0.453 33 N N -0.410 118.380 118.700 0.150 0.000 2.801 33 N HA 0.077 5.011 4.740 0.324 0.000 0.235 33 N C -0.450 175.169 175.510 0.181 0.000 1.069 33 N CA -1.149 52.037 53.050 0.226 0.000 0.946 33 N CB -0.121 38.481 38.487 0.191 0.000 1.212 33 N HN -0.602 7.828 8.380 0.083 0.000 0.509 34 F N 3.515 123.411 119.950 -0.089 0.000 2.816 34 F HA -0.117 4.363 4.527 -0.078 0.000 0.302 34 F C -0.202 175.579 175.800 -0.033 0.000 1.178 34 F CA 1.025 58.948 58.000 -0.129 0.000 1.421 34 F CB 0.165 39.001 39.000 -0.274 0.000 1.114 34 F HN -0.445 8.005 8.300 0.249 0.000 0.573 35 F N -4.208 115.938 119.950 0.327 0.000 2.731 35 F HA -0.054 4.679 4.527 0.342 0.000 0.304 35 F C -1.701 174.335 175.800 0.394 0.000 1.133 35 F CA 0.483 58.681 58.000 0.329 0.000 1.380 35 F CB -0.859 38.259 39.000 0.196 0.000 1.079 35 F HN -0.063 8.360 8.300 0.386 0.108 0.550 36 E N -2.492 118.032 120.200 0.541 0.000 2.321 36 E HA 0.862 5.704 4.350 0.382 -0.263 0.281 36 E C -1.684 175.218 176.600 0.503 0.000 0.910 36 E CA -1.511 55.141 56.400 0.420 0.000 0.770 36 E CB 3.191 33.010 29.700 0.198 0.000 1.225 36 E HN -0.710 7.834 8.360 0.453 0.088 0.417 37 W N 2.301 123.647 121.300 0.076 0.000 2.882 37 W HA 0.469 5.198 4.660 -0.039 -0.093 0.345 37 W C -1.331 175.183 176.519 -0.009 0.000 1.125 37 W CA -2.054 55.312 57.345 0.034 0.000 1.167 37 W CB 4.251 33.801 29.460 0.151 0.000 1.431 37 W HN 1.115 9.432 8.180 0.406 0.107 0.543 38 E N 0.537 120.845 120.200 0.181 0.000 2.212 38 E HA 0.926 5.486 4.350 0.094 -0.154 0.268 38 E C -2.135 174.545 176.600 0.132 0.000 0.902 38 E CA -2.174 54.290 56.400 0.108 0.000 0.779 38 E CB 4.330 34.058 29.700 0.046 0.000 1.172 38 E HN 0.959 9.285 8.360 0.113 0.102 0.409 39 A N 4.182 127.070 122.820 0.113 0.000 2.498 39 A HA 1.030 5.646 4.320 0.135 -0.215 0.298 39 A C -2.649 175.013 177.584 0.129 0.000 1.075 39 A CA -1.926 50.187 52.037 0.127 0.000 0.714 39 A CB 4.013 23.088 19.000 0.125 0.000 1.299 39 A HN 1.133 9.234 8.150 0.088 0.102 0.407 40 L N 1.120 122.419 121.223 0.127 0.000 2.298 40 L HA 0.349 4.890 4.340 0.155 -0.108 0.284 40 L C -1.672 175.292 176.870 0.157 0.000 1.013 40 L CA -0.964 53.954 54.840 0.131 0.000 0.824 40 L CB 2.474 44.579 42.059 0.077 0.000 1.221 40 L HN 0.891 9.075 8.230 0.117 0.117 0.418 41 I N 5.958 126.673 120.570 0.241 0.000 2.287 41 I HA 0.231 4.632 4.170 0.203 -0.110 0.290 41 I C -0.451 175.802 176.117 0.228 0.000 1.069 41 I CA -2.212 59.254 61.300 0.276 0.000 1.237 41 I CB -0.760 37.502 38.000 0.437 0.000 1.418 41 I HN 0.964 9.219 8.210 0.297 0.133 0.481 42 M N 8.134 127.809 119.600 0.124 0.000 2.220 42 M HA 0.201 4.807 4.480 -0.003 -0.128 0.343 42 M C 0.529 176.896 176.300 0.112 0.000 1.470 42 M CA -1.977 53.360 55.300 0.060 0.000 1.161 42 M CB -1.775 30.842 32.600 0.027 0.000 1.737 42 M HN 0.446 8.803 8.290 0.111 0.000 0.464 43 G N 4.004 112.895 108.800 0.152 0.000 2.353 43 G HA2 -0.092 4.085 3.960 0.362 0.000 0.239 43 G HA3 -0.092 4.436 3.960 0.394 -0.332 0.239 43 G C -1.541 173.443 174.900 0.140 0.000 1.295 43 G CA -1.106 44.165 45.100 0.285 0.000 0.884 43 G HN 0.573 8.884 8.290 0.035 0.000 0.537 44 P HA -0.076 4.368 4.420 0.039 0.000 0.262 44 P C -1.062 176.266 177.300 0.048 0.000 1.182 44 P CA 0.234 63.375 63.100 0.068 0.000 0.761 44 P CB 0.413 32.155 31.700 0.069 0.000 0.795 45 E N 4.236 124.432 120.200 -0.006 0.000 2.404 45 E HA -0.332 3.965 4.350 -0.087 0.000 0.261 45 E C 0.134 176.729 176.600 -0.009 0.000 1.074 45 E CA 1.073 57.445 56.400 -0.046 0.000 0.917 45 E CB 0.047 29.704 29.700 -0.071 0.000 0.965 45 E HN 0.219 8.573 8.360 -0.010 0.000 0.433 46 D N -1.582 118.808 120.400 -0.017 0.000 3.068 46 D HA -0.370 4.270 4.640 -0.001 0.000 0.218 46 D C -1.603 174.714 176.300 0.028 0.000 1.145 46 D CA 1.499 55.501 54.000 0.004 0.000 0.896 46 D CB -0.515 40.288 40.800 0.005 0.000 1.105 46 D HN 0.549 9.036 8.370 -0.048 -0.145 0.423 47 T N -7.325 107.261 114.554 0.054 0.000 2.831 47 T HA 0.257 4.649 4.350 0.070 0.000 0.287 47 T C 0.581 175.337 174.700 0.092 0.000 1.070 47 T CA -1.819 60.340 62.100 0.100 0.000 1.010 47 T CB 3.051 72.029 68.868 0.184 0.000 1.264 47 T HN -0.898 7.329 8.240 0.048 0.041 0.532 48 C N -0.199 119.151 119.300 0.084 0.000 2.573 48 C HA -0.076 4.357 4.460 -0.046 0.000 0.273 48 C C -0.719 174.135 174.990 -0.225 0.000 1.346 48 C CA 1.783 60.757 59.018 -0.074 0.000 1.702 48 C CB -0.985 26.699 27.740 -0.092 0.000 1.751 48 C HN 0.875 9.203 8.230 0.164 0.000 0.583 49 F N -2.607 117.434 119.950 0.151 0.000 2.706 49 F HA 0.218 4.942 4.527 0.328 0.000 0.313 49 F C 0.521 176.465 175.800 0.240 0.000 1.096 49 F CA -0.215 57.937 58.000 0.253 0.000 1.219 49 F CB 1.031 40.143 39.000 0.186 0.000 1.051 49 F HN -0.410 7.997 8.300 0.331 0.091 0.568 50 E N 2.131 122.481 120.200 0.250 0.000 1.986 50 E HA -0.421 4.114 4.350 0.058 -0.150 0.229 50 E C 1.470 178.079 176.600 0.014 0.000 0.997 50 E CA 2.557 58.997 56.400 0.066 0.000 0.894 50 E CB -1.161 28.490 29.700 -0.082 0.000 0.813 50 E HN -0.694 7.793 8.360 0.211 0.000 0.549 51 F N -0.967 118.992 119.950 0.016 0.000 2.286 51 F HA -0.281 4.224 4.527 -0.037 0.000 0.301 51 F C 0.893 176.619 175.800 -0.122 0.000 1.043 51 F CA 1.043 59.020 58.000 -0.039 0.000 1.380 51 F CB -0.451 38.527 39.000 -0.037 0.000 1.087 51 F HN -0.004 8.194 8.300 -0.169 0.000 0.537 52 G N -3.563 105.232 108.800 -0.008 0.000 2.441 52 G HA2 -0.076 3.645 3.960 -0.397 0.000 0.243 52 G HA3 -0.076 3.467 3.960 -0.760 -0.039 0.243 52 G C -2.442 171.980 174.900 -0.797 0.000 1.281 52 G CA -0.084 44.700 45.100 -0.527 0.000 0.854 52 G HN -0.688 7.483 8.290 0.134 0.200 0.560 53 V N 4.847 124.280 119.914 -0.803 0.000 2.305 53 V HA 0.223 4.266 4.120 -0.363 -0.141 0.275 53 V C -1.138 174.696 176.094 -0.433 0.000 1.020 53 V CA -0.689 61.328 62.300 -0.472 0.000 0.811 53 V CB 0.769 32.482 31.823 -0.183 0.000 1.031 53 V HN 0.346 8.115 8.190 -0.700 0.000 0.439 54 F N 6.090 126.091 119.950 0.086 0.000 2.350 54 F HA 0.334 4.911 4.527 0.084 0.000 0.365 54 F C -1.695 174.235 175.800 0.217 0.000 1.122 54 F CA -3.130 54.931 58.000 0.101 0.000 1.139 54 F CB 0.546 39.520 39.000 -0.044 0.000 1.220 54 F HN 0.396 8.512 8.300 -0.127 0.107 0.499 55 P HA 0.759 5.541 4.420 0.212 -0.235 0.279 55 P C -1.236 176.249 177.300 0.309 0.000 1.239 55 P CA -1.118 62.132 63.100 0.251 0.000 0.789 55 P CB 0.642 32.434 31.700 0.154 0.000 0.933 56 A N 1.871 124.797 122.820 0.176 0.000 2.594 56 A HA 0.721 5.141 4.320 0.050 -0.071 0.291 56 A C -2.340 175.229 177.584 -0.025 0.000 1.105 56 A CA -1.221 50.823 52.037 0.011 0.000 0.694 56 A CB 4.339 23.145 19.000 -0.323 0.000 1.291 56 A HN 1.040 9.172 8.150 0.148 0.107 0.410 57 I N -1.659 118.861 120.570 -0.083 0.000 2.465 57 I HA 0.639 4.976 4.170 -0.001 -0.167 0.291 57 I C -1.666 174.368 176.117 -0.137 0.000 1.014 57 I CA -1.409 59.859 61.300 -0.054 0.000 1.093 57 I CB 3.608 41.594 38.000 -0.022 0.000 1.267 57 I HN 0.758 8.888 8.210 -0.134 0.000 0.431 58 L N 6.954 128.096 121.223 -0.134 0.000 2.287 58 L HA 0.582 4.852 4.340 -0.381 -0.157 0.287 58 L C -1.191 175.412 176.870 -0.445 0.000 1.022 58 L CA -0.958 53.662 54.840 -0.366 0.000 0.814 58 L CB 1.410 43.181 42.059 -0.480 0.000 1.217 58 L HN 1.009 9.118 8.230 -0.012 0.113 0.420 59 S N 3.562 118.986 115.700 -0.461 0.000 2.422 59 S HA 0.396 4.916 4.470 -0.123 -0.124 0.308 59 S C -1.114 173.232 174.600 -0.423 0.000 1.097 59 S CA -1.571 56.455 58.200 -0.289 0.000 1.099 59 S CB 0.960 64.073 63.200 -0.145 0.000 0.976 59 S HN 0.788 8.714 8.310 -0.438 0.121 0.471 60 F N 7.976 127.916 119.950 -0.018 0.000 2.408 60 F HA 0.348 4.781 4.527 -0.157 0.000 0.344 60 F C -1.007 174.855 175.800 0.104 0.000 1.112 60 F CA -2.083 55.882 58.000 -0.059 0.000 1.096 60 F CB 1.010 39.890 39.000 -0.201 0.000 1.129 60 F HN 0.538 8.840 8.300 0.201 0.119 0.486 61 P HA 0.169 4.624 4.420 0.059 0.000 0.278 61 P C -0.254 177.159 177.300 0.188 0.000 1.258 61 P CA -1.139 62.048 63.100 0.146 0.000 0.811 61 P CB 1.624 33.385 31.700 0.100 0.000 1.063 62 L N -0.656 120.583 121.223 0.026 0.000 2.801 62 L HA -0.035 4.407 4.340 0.044 -0.075 0.250 62 L C 0.087 177.015 176.870 0.097 0.000 1.222 62 L CA 0.784 55.630 54.840 0.010 0.000 1.054 62 L CB -1.001 40.994 42.059 -0.108 0.000 1.330 62 L HN 0.325 8.535 8.230 -0.032 0.000 0.426 63 D N -2.820 117.679 120.400 0.165 0.000 2.525 63 D HA 0.071 4.782 4.640 0.117 0.000 0.231 63 D C -0.346 176.089 176.300 0.225 0.000 1.216 63 D CA 0.073 54.163 54.000 0.149 0.000 0.813 63 D CB 1.701 42.554 40.800 0.089 0.000 1.108 63 D HN -0.309 8.028 8.370 0.215 0.162 0.524 64 Y N 4.252 124.654 120.300 0.170 0.000 2.578 64 Y HA -0.184 4.538 4.550 0.229 -0.034 0.339 64 Y C -1.780 174.215 175.900 0.157 0.000 1.231 64 Y CA 0.772 58.993 58.100 0.202 0.000 1.461 64 Y CB 0.871 39.474 38.460 0.240 0.000 1.323 64 Y HN -0.686 7.866 8.280 0.454 0.000 0.590 65 P HA 0.155 3.706 4.420 -1.448 0.000 0.263 65 P C -1.026 176.209 177.300 -0.109 0.000 1.448 65 P CA -0.324 62.468 63.100 -0.513 0.000 0.983 65 P CB 0.955 32.389 31.700 -0.443 0.000 1.481 66 L N -0.693 120.561 121.223 0.052 0.000 2.056 66 L HA -0.205 4.207 4.340 0.119 0.000 0.207 66 L C 0.602 177.657 176.870 0.308 0.000 1.078 66 L CA 2.264 57.190 54.840 0.145 0.000 0.749 66 L CB -0.099 42.019 42.059 0.099 0.000 0.901 66 L HN -0.390 7.769 8.230 0.058 0.106 0.433 67 S N -2.662 113.153 115.700 0.192 0.000 2.537 67 S HA 0.391 4.817 4.470 -0.074 0.000 0.301 67 S C -2.286 172.115 174.600 -0.332 0.000 1.092 67 S CA -2.229 55.953 58.200 -0.031 0.000 1.048 67 S CB 0.941 64.124 63.200 -0.030 0.000 1.053 67 S HN -0.604 7.776 8.310 0.161 0.026 0.501 68 P HA 0.253 3.165 4.420 -2.513 0.000 0.271 68 P C -2.397 174.582 177.300 -0.535 0.000 1.216 68 P CA -1.201 60.973 63.100 -1.545 0.000 0.771 68 P CB -0.767 30.034 31.700 -1.498 0.000 0.864 69 P HA 0.075 4.418 4.420 -0.129 0.000 0.277 69 P C -1.618 175.496 177.300 -0.310 0.000 1.271 69 P CA -0.829 62.143 63.100 -0.214 0.000 0.795 69 P CB 2.059 33.580 31.700 -0.298 0.000 1.101 70 K N -2.133 118.067 120.400 -0.333 0.000 2.118 70 K HA 0.329 4.508 4.320 -0.235 0.000 0.254 70 K C -0.909 175.507 176.600 -0.308 0.000 0.961 70 K CA -0.925 55.202 56.287 -0.267 0.000 0.876 70 K CB 2.524 34.907 32.500 -0.196 0.000 1.077 70 K HN 0.613 8.526 8.250 -0.387 0.105 0.440 71 M N 2.081 121.537 119.600 -0.240 0.000 2.322 71 M HA 0.700 5.205 4.480 -0.293 -0.200 0.285 71 M C -2.534 173.624 176.300 -0.237 0.000 1.119 71 M CA -0.403 54.733 55.300 -0.274 0.000 0.953 71 M CB 4.369 36.787 32.600 -0.304 0.000 1.701 71 M HN 0.334 8.514 8.290 -0.184 0.000 0.479 72 R N 1.463 121.806 120.500 -0.262 0.000 2.651 72 R HA 0.542 4.794 4.340 -0.148 0.000 0.278 72 R C -2.439 173.717 176.300 -0.240 0.000 1.010 72 R CA -1.511 54.480 56.100 -0.182 0.000 0.896 72 R CB 3.528 33.798 30.300 -0.049 0.000 1.211 72 R HN 0.694 8.804 8.270 -0.267 0.000 0.456 73 F N 1.569 121.539 119.950 0.033 0.000 2.404 73 F HA 0.418 5.085 4.527 0.059 -0.105 0.345 73 F C 1.193 177.033 175.800 0.066 0.000 1.110 73 F CA -0.420 57.613 58.000 0.055 0.000 1.130 73 F CB 1.121 40.153 39.000 0.055 0.000 1.129 73 F HN -0.205 8.179 8.300 0.141 0.000 0.500 74 T N 3.039 117.742 114.554 0.249 0.000 2.976 74 T HA -0.099 4.327 4.350 0.126 0.000 0.257 74 T C 1.346 176.142 174.700 0.160 0.000 1.051 74 T CA 1.980 64.175 62.100 0.158 0.000 1.141 74 T CB 0.277 69.213 68.868 0.114 0.000 0.881 74 T HN 0.741 9.040 8.240 0.279 0.109 0.461 75 C N 4.041 123.456 119.300 0.191 0.000 2.439 75 C HA 0.115 4.651 4.460 0.127 0.000 0.411 75 C C -0.875 174.220 174.990 0.174 0.000 1.337 75 C CA -1.591 57.524 59.018 0.161 0.000 1.716 75 C CB -1.819 26.013 27.740 0.153 0.000 2.332 75 C HN -0.229 8.138 8.230 0.229 0.000 0.594 76 E N -1.514 118.794 120.200 0.180 0.000 4.274 76 E HA -0.440 4.030 4.350 0.200 0.000 0.213 76 E C -1.976 174.696 176.600 0.119 0.000 1.527 76 E CA 0.861 57.363 56.400 0.170 0.000 2.529 76 E CB -0.807 28.979 29.700 0.143 0.000 2.132 76 E HN -0.520 7.850 8.360 0.175 0.095 0.431 77 M N -0.650 119.007 119.600 0.094 0.000 3.231 77 M HA 0.025 4.520 4.480 0.024 0.000 0.282 77 M C -2.700 173.697 176.300 0.163 0.000 1.126 77 M CA 0.025 55.327 55.300 0.004 0.000 0.820 77 M CB 2.607 35.006 32.600 -0.334 0.000 1.624 77 M HN 0.020 8.395 8.290 0.142 0.000 0.535 78 F N 1.894 121.829 119.950 -0.025 0.000 3.034 78 F HA 0.386 4.947 4.527 0.057 0.000 0.371 78 F C -3.046 172.837 175.800 0.138 0.000 1.233 78 F CA 0.373 58.390 58.000 0.029 0.000 1.134 78 F CB 2.072 41.048 39.000 -0.039 0.000 1.495 78 F HN -0.114 8.263 8.300 0.128 0.000 0.563 79 H N 6.387 125.344 119.070 -0.189 0.000 3.086 79 H HA 0.356 5.104 4.556 0.319 0.000 0.353 79 H C -2.160 173.072 175.328 -0.160 0.000 1.134 79 H CA -0.993 55.046 56.048 -0.015 0.000 1.248 79 H CB 3.939 33.653 29.762 -0.079 0.000 1.878 79 H HN -0.197 7.956 8.280 -0.211 0.000 0.527 80 P HA -0.192 4.226 4.420 -0.313 -0.186 0.218 80 P C 0.232 177.344 177.300 -0.314 0.000 1.148 80 P CA 2.096 64.937 63.100 -0.433 0.000 0.822 80 P CB 0.583 32.001 31.700 -0.469 0.000 0.784 81 N N -1.865 116.675 118.700 -0.266 0.000 2.375 81 N HA 0.010 4.639 4.740 -0.184 0.000 0.220 81 N C -1.654 173.820 175.510 -0.061 0.000 1.170 81 N CA -0.357 52.633 53.050 -0.100 0.000 0.833 81 N CB 0.724 39.219 38.487 0.013 0.000 1.069 81 N HN -0.652 7.406 8.380 -0.512 0.015 0.479 82 I N -2.208 118.309 120.570 -0.089 0.000 2.686 82 I HA 0.065 4.236 4.170 -0.140 -0.085 0.295 82 I C -1.472 174.585 176.117 -0.099 0.000 1.114 82 I CA -1.184 60.068 61.300 -0.080 0.000 1.038 82 I CB 3.399 41.433 38.000 0.058 0.000 1.238 82 I HN -0.482 7.449 8.210 -0.122 0.206 0.420 83 Y N 4.885 125.211 120.300 0.043 0.000 2.578 83 Y HA 0.051 4.605 4.550 0.007 0.000 0.339 83 Y C 0.233 176.144 175.900 0.018 0.000 1.231 83 Y CA 0.010 58.125 58.100 0.025 0.000 1.461 83 Y CB -0.163 38.321 38.460 0.040 0.000 1.323 83 Y HN 0.153 8.371 8.280 -0.103 0.000 0.590 84 P HA -0.169 4.300 4.420 0.082 0.000 0.223 84 P C -0.739 176.644 177.300 0.138 0.000 1.151 84 P CA 1.406 64.579 63.100 0.122 0.000 0.787 84 P CB 0.149 31.912 31.700 0.105 0.000 0.788 85 D N -3.066 117.419 120.400 0.142 0.000 2.363 85 D HA 0.012 4.706 4.640 0.089 0.000 0.226 85 D C 0.902 177.283 176.300 0.135 0.000 1.020 85 D CA 0.506 54.569 54.000 0.105 0.000 0.892 85 D CB -0.635 40.191 40.800 0.043 0.000 0.900 85 D HN 0.048 8.486 8.370 0.167 0.033 0.531 86 G N -0.926 107.982 108.800 0.180 0.000 2.336 86 G HA2 -0.373 3.719 3.960 0.221 0.000 0.233 86 G HA3 -0.373 3.699 3.960 0.187 0.000 0.233 86 G C -0.827 174.217 174.900 0.240 0.000 1.053 86 G CA 0.207 45.433 45.100 0.209 0.000 0.625 86 G HN -0.207 7.989 8.290 0.188 0.207 0.511 87 R N 1.567 122.197 120.500 0.217 0.000 2.638 87 R HA -0.222 4.181 4.340 0.105 0.000 0.268 87 R C -0.466 175.968 176.300 0.223 0.000 1.006 87 R CA 0.575 56.802 56.100 0.211 0.000 1.088 87 R CB 0.195 30.651 30.300 0.261 0.000 0.950 87 R HN -0.278 8.015 8.270 0.192 0.092 0.419 88 V N 2.434 122.395 119.914 0.079 0.000 2.427 88 V HA -0.050 4.118 4.120 0.080 0.000 0.268 88 V C -0.568 175.508 176.094 -0.029 0.000 1.046 88 V CA 0.789 63.099 62.300 0.017 0.000 0.970 88 V CB 0.156 31.919 31.823 -0.102 0.000 1.001 88 V HN 0.208 8.402 8.190 0.006 0.000 0.476 89 C N 9.541 128.752 119.300 -0.149 0.000 2.717 89 C HA 0.194 4.683 4.460 0.049 0.000 0.306 89 C C -1.590 173.390 174.990 -0.016 0.000 1.225 89 C CA -2.301 56.611 59.018 -0.176 0.000 1.658 89 C CB -0.728 26.447 27.740 -0.942 0.000 1.714 89 C HN 0.401 8.539 8.230 -0.153 0.000 0.463 90 I N -2.017 118.618 120.570 0.109 0.000 2.577 90 I HA 0.581 4.960 4.170 0.003 -0.208 0.305 90 I C 0.405 176.637 176.117 0.190 0.000 0.986 90 I CA -2.174 59.175 61.300 0.082 0.000 1.189 90 I CB 3.217 41.246 38.000 0.047 0.000 1.355 90 I HN -0.760 7.524 8.210 0.124 0.000 0.476 91 S N 3.457 119.196 115.700 0.065 0.000 2.399 91 S HA -0.198 4.284 4.470 0.020 0.000 0.231 91 S C 1.356 176.055 174.600 0.166 0.000 1.022 91 S CA 3.547 61.785 58.200 0.065 0.000 0.983 91 S CB 0.005 63.196 63.200 -0.015 0.000 0.803 91 S HN 0.318 8.772 8.310 0.012 -0.136 0.480 92 I N -0.499 120.166 120.570 0.157 0.000 3.030 92 I HA -0.140 4.147 4.170 0.195 0.000 0.270 92 I C -0.518 175.785 176.117 0.311 0.000 1.211 92 I CA 0.797 62.214 61.300 0.196 0.000 1.479 92 I CB 0.111 38.190 38.000 0.132 0.000 1.105 92 I HN -0.050 8.203 8.210 0.119 0.028 0.447 93 L N -3.762 117.602 121.223 0.234 0.000 2.627 93 L HA -0.138 4.352 4.340 0.250 0.000 0.232 93 L C -0.538 176.315 176.870 -0.029 0.000 1.150 93 L CA -0.747 54.170 54.840 0.129 0.000 0.917 93 L CB -1.047 41.016 42.059 0.007 0.000 1.104 93 L HN -0.850 7.494 8.230 0.191 0.000 0.445 94 H N -2.156 116.964 119.070 0.082 0.000 2.502 94 H HA 0.090 4.635 4.556 -0.018 0.000 0.338 94 H C -1.156 174.232 175.328 0.099 0.000 1.155 94 H CA -0.001 56.077 56.048 0.050 0.000 1.237 94 H CB 2.919 32.730 29.762 0.081 0.000 1.534 94 H HN -0.967 7.304 8.280 0.320 0.201 0.523 95 A N 1.480 124.377 122.820 0.127 0.000 2.327 95 A HA 0.309 4.743 4.320 0.190 0.000 0.283 95 A C -1.990 175.694 177.584 0.167 0.000 1.127 95 A CA -2.324 49.786 52.037 0.123 0.000 0.810 95 A CB -0.259 18.746 19.000 0.009 0.000 1.066 95 A HN 0.531 8.731 8.150 0.084 0.000 0.492 96 P HA -0.290 4.201 4.420 0.119 0.000 0.264 96 P C -0.253 177.093 177.300 0.077 0.000 1.236 96 P CA 1.066 64.238 63.100 0.120 0.000 0.811 96 P CB -1.233 30.535 31.700 0.113 0.000 0.840 97 G N 6.614 115.446 108.800 0.054 0.000 2.428 97 G HA2 -0.305 3.656 3.960 0.001 0.000 0.199 97 G HA3 -0.305 3.671 3.960 0.027 0.000 0.199 97 G C -0.312 174.599 174.900 0.018 0.000 1.005 97 G CA -0.071 45.043 45.100 0.023 0.000 0.671 97 G HN 0.439 9.000 8.290 0.057 -0.237 0.485 98 D N 5.212 125.651 120.400 0.064 0.000 2.845 98 D HA 0.210 4.885 4.640 0.059 0.000 0.235 98 D C -1.824 174.532 176.300 0.092 0.000 1.158 98 D CA -1.054 53.008 54.000 0.104 0.000 0.990 98 D CB -1.068 39.836 40.800 0.173 0.000 1.094 98 D HN -0.057 8.173 8.370 0.090 0.193 0.486 99 D N -1.140 119.215 120.400 -0.075 0.000 2.346 99 D HA 0.428 4.925 4.640 -0.239 0.000 0.255 99 D C -1.997 174.003 176.300 -0.500 0.000 1.276 99 D CA -2.791 51.005 54.000 -0.341 0.000 0.941 99 D CB 1.316 41.873 40.800 -0.404 0.000 1.199 99 D HN -0.582 7.671 8.370 -0.080 0.070 0.537 100 P HA 0.202 4.521 4.420 -0.169 0.000 0.328 100 P C 0.272 177.457 177.300 -0.191 0.000 1.305 100 P CA -0.826 62.159 63.100 -0.191 0.000 0.745 100 P CB 1.222 32.901 31.700 -0.035 0.000 1.462 101 M N -4.228 115.344 119.600 -0.048 0.000 3.546 101 M HA -0.463 4.031 4.480 0.023 0.000 0.131 101 M C 0.349 176.651 176.300 0.003 0.000 0.696 101 M CA 2.540 57.852 55.300 0.020 0.000 0.638 101 M CB -1.057 31.613 32.600 0.117 0.000 1.767 101 M HN 0.332 8.602 8.290 -0.033 0.000 0.251 102 G N -4.042 104.755 108.800 -0.006 0.000 3.755 102 G HA2 0.159 4.106 3.960 -0.021 0.000 0.180 102 G HA3 0.159 4.155 3.960 0.061 0.000 0.180 102 G C -0.494 174.410 174.900 0.005 0.000 1.374 102 G CA -0.020 45.087 45.100 0.011 0.000 0.860 102 G HN -0.033 8.179 8.290 -0.041 0.053 0.743 103 Y N 0.828 121.119 120.300 -0.016 0.000 2.335 103 Y HA -0.026 4.517 4.550 -0.012 0.000 0.348 103 Y C -0.895 174.998 175.900 -0.011 0.000 1.280 103 Y CA -1.328 56.763 58.100 -0.016 0.000 1.504 103 Y CB 0.182 38.627 38.460 -0.025 0.000 1.366 103 Y HN -0.570 7.882 8.280 0.286 0.000 0.621 104 E N -0.640 119.630 120.200 0.117 0.000 2.222 104 E HA 0.167 4.485 4.350 -0.054 0.000 0.267 104 E C 0.569 177.210 176.600 0.067 0.000 0.963 104 E CA -1.324 55.092 56.400 0.026 0.000 0.837 104 E CB 1.683 31.409 29.700 0.043 0.000 1.183 104 E HN -0.069 8.438 8.360 0.244 0.000 0.403 105 S N 1.310 117.023 115.700 0.022 0.000 2.720 105 S HA -0.042 4.473 4.470 0.076 0.000 0.222 105 S C -0.188 174.448 174.600 0.060 0.000 0.958 105 S CA 1.127 59.356 58.200 0.048 0.000 0.943 105 S CB -0.275 62.940 63.200 0.024 0.000 0.779 105 S HN 0.491 8.798 8.310 -0.005 0.000 0.526 106 S N 0.709 116.446 115.700 0.062 0.000 2.489 106 S HA -0.049 4.445 4.470 0.040 0.000 0.228 106 S C 0.106 174.740 174.600 0.057 0.000 0.995 106 S CA 0.979 59.209 58.200 0.050 0.000 0.934 106 S CB 0.299 63.524 63.200 0.042 0.000 0.771 106 S HN -0.380 7.849 8.310 0.066 0.120 0.522 107 A N 2.010 124.879 122.820 0.082 0.000 2.280 107 A HA 0.041 4.391 4.320 0.049 0.000 0.268 107 A C -1.243 176.383 177.584 0.070 0.000 1.111 107 A CA -0.382 51.698 52.037 0.072 0.000 0.814 107 A CB 0.664 19.716 19.000 0.087 0.000 1.093 107 A HN -0.832 7.339 8.150 0.110 0.045 0.498 108 E N -0.048 120.185 120.200 0.055 0.000 2.360 108 E HA -0.121 4.258 4.350 0.048 0.000 0.269 108 E C -0.505 176.152 176.600 0.094 0.000 1.022 108 E CA 0.848 57.282 56.400 0.057 0.000 0.887 108 E CB -0.009 29.714 29.700 0.038 0.000 0.990 108 E HN 0.164 8.549 8.360 0.041 0.000 0.426 109 R N 1.713 122.278 120.500 0.109 0.000 2.906 109 R HA 0.491 5.168 4.340 0.208 -0.212 0.258 109 R C -1.669 174.759 176.300 0.213 0.000 1.156 109 R CA -2.134 54.074 56.100 0.180 0.000 0.996 109 R CB 3.451 33.859 30.300 0.180 0.000 1.259 109 R HN 0.073 8.390 8.270 0.077 0.000 0.462 110 W N 2.541 123.871 121.300 0.049 0.000 2.549 110 W HA -0.290 4.484 4.660 0.021 -0.102 0.343 110 W C -0.740 175.783 176.519 0.007 0.000 1.278 110 W CA 1.723 59.083 57.345 0.024 0.000 1.277 110 W CB 0.158 29.630 29.460 0.019 0.000 1.249 110 W HN 0.451 8.893 8.180 0.437 0.000 0.572 111 S N 9.113 124.494 115.700 -0.531 0.000 2.623 111 S HA 0.381 4.694 4.470 -0.262 0.000 0.278 111 S C -1.246 172.931 174.600 -0.705 0.000 1.148 111 S CA -1.506 56.409 58.200 -0.474 0.000 1.028 111 S CB -0.673 62.312 63.200 -0.358 0.000 1.145 111 S HN 0.213 8.125 8.310 -0.663 0.000 0.523 112 P HA -0.006 4.213 4.420 -0.334 0.000 0.235 112 P C -0.957 176.033 177.300 -0.516 0.000 1.670 112 P CA 0.314 63.181 63.100 -0.388 0.000 1.017 112 P CB -2.177 29.389 31.700 -0.224 0.000 1.945 113 V N -2.693 116.650 119.914 -0.952 0.000 1.160 113 V HA -0.564 2.507 4.120 -1.748 0.000 0.052 113 V C -1.542 174.073 176.094 -0.799 0.000 2.172 113 V CA 1.518 63.209 62.300 -1.015 0.000 3.045 113 V CB -0.185 31.362 31.823 -0.460 0.000 1.429 113 V HN 0.409 7.695 8.190 -1.318 0.112 1.021 114 Q N -3.600 115.862 119.800 -0.564 0.000 1.261 114 Q HA -0.211 3.983 4.340 -0.242 0.000 0.355 114 Q C -2.031 173.880 176.000 -0.149 0.000 0.992 114 Q CA 1.570 57.197 55.803 -0.294 0.000 0.652 114 Q CB -0.313 28.279 28.738 -0.243 0.000 4.564 114 Q HN -0.046 7.761 8.270 -0.560 0.127 0.538 115 S N -1.648 114.021 115.700 -0.052 0.000 2.556 115 S HA 0.423 5.060 4.470 0.029 -0.150 0.271 115 S C 0.649 175.288 174.600 0.066 0.000 1.135 115 S CA -1.416 56.792 58.200 0.014 0.000 0.858 115 S CB 3.025 66.226 63.200 0.002 0.000 1.114 115 S HN -0.038 8.245 8.310 -0.044 0.000 0.468 116 V N 2.211 122.177 119.914 0.086 0.000 2.453 116 V HA -0.407 3.793 4.120 0.132 0.000 0.252 116 V C 0.872 177.006 176.094 0.068 0.000 1.068 116 V CA 4.439 66.788 62.300 0.082 0.000 1.070 116 V CB -0.572 31.247 31.823 -0.007 0.000 0.664 116 V HN 0.646 9.412 8.190 0.078 -0.529 0.461 117 E N 0.162 120.395 120.200 0.055 0.000 2.106 117 E HA -0.289 4.097 4.350 0.060 0.000 0.192 117 E C 2.076 178.700 176.600 0.040 0.000 0.984 117 E CA 3.227 59.658 56.400 0.050 0.000 0.806 117 E CB -0.440 29.286 29.700 0.043 0.000 0.750 117 E HN 0.291 8.667 8.360 0.050 0.013 0.458 118 K N -0.843 119.576 120.400 0.031 0.000 2.057 118 K HA -0.237 4.093 4.320 0.016 0.000 0.206 118 K C 2.693 179.315 176.600 0.037 0.000 1.050 118 K CA 2.819 59.118 56.287 0.021 0.000 0.935 118 K CB -0.081 32.418 32.500 -0.002 0.000 0.715 118 K HN -0.695 7.476 8.250 0.029 0.096 0.439 119 I N 0.259 120.866 120.570 0.062 0.000 2.127 119 I HA -0.419 3.805 4.170 0.091 0.000 0.241 119 I C 2.366 178.518 176.117 0.058 0.000 1.075 119 I CA 4.109 65.460 61.300 0.085 0.000 1.334 119 I CB 0.012 38.093 38.000 0.135 0.000 1.040 119 I HN 0.403 8.547 8.210 0.067 0.106 0.405 120 L N -2.315 118.941 121.223 0.055 0.000 2.217 120 L HA -0.218 4.148 4.340 0.043 0.000 0.211 120 L C 2.112 179.006 176.870 0.040 0.000 1.107 120 L CA 2.830 57.700 54.840 0.050 0.000 0.783 120 L CB -0.649 41.448 42.059 0.064 0.000 0.919 120 L HN 0.057 8.324 8.230 0.062 0.000 0.442 121 L N -0.490 120.754 121.223 0.034 0.000 2.141 121 L HA -0.296 4.057 4.340 0.022 0.000 0.209 121 L C 2.272 179.148 176.870 0.009 0.000 1.094 121 L CA 2.714 57.567 54.840 0.022 0.000 0.763 121 L CB -1.550 40.520 42.059 0.020 0.000 0.908 121 L HN -0.295 7.941 8.230 0.039 0.017 0.437 122 S N 0.038 115.746 115.700 0.014 0.000 2.383 122 S HA -0.250 4.219 4.470 -0.001 0.000 0.227 122 S C 2.333 176.923 174.600 -0.017 0.000 1.026 122 S CA 3.513 61.716 58.200 0.005 0.000 0.981 122 S CB -0.353 62.861 63.200 0.024 0.000 0.818 122 S HN -0.107 8.124 8.310 0.025 0.094 0.472 123 V N 2.008 121.917 119.914 -0.008 0.000 2.343 123 V HA -0.507 3.579 4.120 -0.055 0.000 0.247 123 V C 1.737 177.782 176.094 -0.082 0.000 1.051 123 V CA 4.309 66.591 62.300 -0.031 0.000 1.036 123 V CB -0.094 31.750 31.823 0.034 0.000 0.654 123 V HN -0.438 7.673 8.190 0.014 0.088 0.451 124 V N -0.119 119.772 119.914 -0.039 0.000 2.343 124 V HA -0.607 3.476 4.120 -0.062 0.000 0.247 124 V C 1.754 177.808 176.094 -0.068 0.000 1.051 124 V CA 4.629 66.902 62.300 -0.045 0.000 1.036 124 V CB -0.372 31.451 31.823 -0.001 0.000 0.654 124 V HN -0.062 8.047 8.190 -0.007 0.077 0.451 125 S N -0.675 114.996 115.700 -0.049 0.000 2.383 125 S HA -0.374 4.080 4.470 -0.026 0.000 0.229 125 S C 2.085 176.637 174.600 -0.081 0.000 1.030 125 S CA 3.610 61.784 58.200 -0.043 0.000 1.002 125 S CB -0.081 63.105 63.200 -0.024 0.000 0.829 125 S HN -0.009 8.174 8.310 -0.033 0.107 0.467 126 M N 1.696 121.217 119.600 -0.132 0.000 2.213 126 M HA -0.263 4.245 4.480 -0.138 -0.110 0.263 126 M C 0.494 176.562 176.300 -0.387 0.000 1.062 126 M CA 3.726 58.893 55.300 -0.221 0.000 1.105 126 M CB 0.151 32.597 32.600 -0.256 0.000 1.385 126 M HN -0.194 7.942 8.290 -0.112 0.087 0.417 127 L N -4.524 116.460 121.223 -0.399 0.000 2.307 127 L HA -0.144 3.651 4.340 -0.908 0.000 0.211 127 L C 1.125 177.911 176.870 -0.139 0.000 1.099 127 L CA 1.647 56.156 54.840 -0.552 0.000 0.816 127 L CB -0.065 41.627 42.059 -0.611 0.000 0.952 127 L HN -0.787 7.120 8.230 -0.288 0.151 0.455 128 A N -4.142 118.650 122.820 -0.046 0.000 2.044 128 A HA -0.035 4.366 4.320 0.136 0.000 0.213 128 A C -0.230 177.395 177.584 0.069 0.000 1.169 128 A CA 0.973 53.046 52.037 0.061 0.000 0.724 128 A CB 1.143 20.170 19.000 0.045 0.000 0.840 128 A HN -0.516 7.582 8.150 -0.086 0.000 0.463 129 E N -0.377 119.832 120.200 0.015 0.000 2.489 129 E HA 0.426 4.827 4.350 0.086 0.000 0.232 129 E C -2.840 173.744 176.600 -0.026 0.000 0.990 129 E CA -4.153 52.267 56.400 0.032 0.000 0.768 129 E CB 0.660 30.380 29.700 0.033 0.000 1.270 129 E HN -0.285 7.954 8.360 -0.030 0.103 0.423 130 P HA -0.092 4.566 4.420 0.163 -0.140 0.257 130 P C -1.549 175.612 177.300 -0.232 0.000 1.189 130 P CA 0.218 63.163 63.100 -0.259 0.000 0.780 130 P CB -0.003 30.938 31.700 -1.266 0.000 0.772 131 N N 3.260 121.909 118.700 -0.085 0.000 2.424 131 N HA 0.013 4.722 4.740 -0.052 0.000 0.271 131 N C -0.620 174.785 175.510 -0.174 0.000 0.985 131 N CA -1.682 51.318 53.050 -0.084 0.000 0.921 131 N CB 2.328 40.790 38.487 -0.041 0.000 1.149 131 N HN -0.154 8.269 8.380 0.070 0.000 0.492 132 D N 5.185 125.486 120.400 -0.164 0.000 3.168 132 D HA -0.113 4.349 4.640 -0.297 0.000 0.255 132 D C -0.957 175.230 176.300 -0.189 0.000 1.314 132 D CA -1.426 52.458 54.000 -0.194 0.000 0.900 132 D CB -1.163 39.591 40.800 -0.077 0.000 1.072 132 D HN 0.345 8.672 8.370 -0.071 0.000 0.487 133 E N 0.940 121.008 120.200 -0.220 0.000 2.351 133 E HA -0.134 3.989 4.350 -0.379 0.000 0.266 133 E C 0.748 177.119 176.600 -0.382 0.000 1.031 133 E CA 1.080 57.280 56.400 -0.334 0.000 0.911 133 E CB -0.007 29.516 29.700 -0.295 0.000 0.986 133 E HN -0.719 7.445 8.360 -0.186 0.084 0.446 134 S N 6.509 121.907 115.700 -0.502 0.000 1.552 134 S HA -0.432 3.948 4.470 -0.150 0.000 0.237 134 S C -0.331 174.206 174.600 -0.104 0.000 0.756 134 S CA 2.200 60.255 58.200 -0.243 0.000 1.349 134 S CB -0.191 62.943 63.200 -0.110 0.000 1.675 134 S HN 0.753 8.678 8.310 -0.641 0.000 0.517 135 G N 1.040 109.755 108.800 -0.142 0.000 2.638 135 G HA2 -0.318 3.662 3.960 -0.149 0.000 0.269 135 G HA3 -0.318 3.599 3.960 -0.073 0.000 0.269 135 G C -0.823 174.037 174.900 -0.067 0.000 1.141 135 G CA 0.141 45.176 45.100 -0.107 0.000 1.081 135 G HN -0.071 7.979 8.290 -0.198 0.121 0.527 136 A N -1.257 121.493 122.820 -0.116 0.000 1.908 136 A HA -0.328 4.024 4.320 0.054 0.000 0.218 136 A C -0.334 177.268 177.584 0.030 0.000 1.181 136 A CA 1.706 53.703 52.037 -0.067 0.000 0.627 136 A CB 0.303 19.052 19.000 -0.417 0.000 0.818 136 A HN -0.139 7.904 8.150 -0.179 0.000 0.445 137 N N -0.511 118.147 118.700 -0.070 0.000 2.678 137 N HA 0.103 4.839 4.740 -0.007 0.000 0.231 137 N C 0.316 175.774 175.510 -0.087 0.000 1.038 137 N CA -1.449 51.550 53.050 -0.085 0.000 0.932 137 N CB -0.448 37.902 38.487 -0.230 0.000 1.176 137 N HN -0.575 7.721 8.380 -0.139 0.000 0.511 138 V N 6.106 126.010 119.914 -0.017 0.000 2.490 138 V HA -0.289 3.823 4.120 -0.014 0.000 0.250 138 V C 1.839 177.945 176.094 0.019 0.000 1.061 138 V CA 3.372 65.672 62.300 0.001 0.000 1.064 138 V CB -0.133 31.706 31.823 0.026 0.000 0.670 138 V HN 0.194 8.393 8.190 0.014 0.000 0.461 139 D N -0.293 120.131 120.400 0.039 0.000 2.144 139 D HA -0.230 4.485 4.640 0.124 0.000 0.200 139 D C 1.413 177.814 176.300 0.168 0.000 0.978 139 D CA 3.377 57.452 54.000 0.125 0.000 0.833 139 D CB -0.187 40.734 40.800 0.203 0.000 0.961 139 D HN -0.413 8.045 8.370 0.025 -0.073 0.470 140 A N -1.756 121.025 122.820 -0.065 0.000 1.929 140 A HA -0.154 4.325 4.320 0.264 0.000 0.216 140 A C 2.127 179.761 177.584 0.084 0.000 1.176 140 A CA 3.071 55.040 52.037 -0.114 0.000 0.628 140 A CB -0.344 18.237 19.000 -0.698 0.000 0.816 140 A HN -0.449 7.734 8.150 -0.180 -0.141 0.444 141 S N -1.686 113.999 115.700 -0.024 0.000 2.387 141 S HA -0.295 4.167 4.470 -0.013 0.000 0.226 141 S C 2.095 176.733 174.600 0.063 0.000 1.026 141 S CA 3.277 61.476 58.200 -0.001 0.000 0.972 141 S CB -0.309 62.861 63.200 -0.050 0.000 0.814 141 S HN -0.133 8.057 8.310 -0.066 0.081 0.477 142 K N 2.786 123.224 120.400 0.064 0.000 1.991 142 K HA -0.279 4.054 4.320 0.023 0.000 0.212 142 K C 2.023 178.669 176.600 0.075 0.000 1.049 142 K CA 2.600 58.921 56.287 0.057 0.000 0.932 142 K CB -0.245 32.295 32.500 0.068 0.000 0.717 142 K HN -0.060 8.118 8.250 0.058 0.107 0.441 143 M N -2.751 116.950 119.600 0.168 0.000 2.549 143 M HA -0.263 4.282 4.480 0.108 0.000 0.260 143 M C 1.798 178.224 176.300 0.209 0.000 1.076 143 M CA 3.140 58.560 55.300 0.200 0.000 1.090 143 M CB -0.004 32.782 32.600 0.309 0.000 1.418 143 M HN -0.412 8.005 8.290 0.211 0.000 0.486 144 W N -0.570 120.687 121.300 -0.072 0.000 2.494 144 W HA -0.283 4.142 4.660 -0.391 0.000 0.286 144 W C -0.006 176.357 176.519 -0.260 0.000 1.218 144 W CA 2.447 59.566 57.345 -0.377 0.000 1.313 144 W CB 0.726 29.711 29.460 -0.791 0.000 1.105 144 W HN -0.533 7.633 8.180 0.237 0.156 0.561 145 R N -3.448 116.852 120.500 -0.332 0.000 2.093 145 R HA -0.223 3.730 4.340 -0.645 0.000 0.224 145 R C 1.924 178.048 176.300 -0.293 0.000 1.101 145 R CA 2.673 58.535 56.100 -0.395 0.000 0.979 145 R CB 0.194 30.384 30.300 -0.183 0.000 0.877 145 R HN -0.481 7.654 8.270 -0.085 0.083 0.441 146 D N -1.655 118.641 120.400 -0.173 0.000 2.113 146 D HA -0.061 4.509 4.640 -0.117 0.000 0.206 146 D C -0.080 176.139 176.300 -0.136 0.000 0.979 146 D CA 2.222 56.152 54.000 -0.118 0.000 0.862 146 D CB 1.341 42.112 40.800 -0.049 0.000 1.013 146 D HN -0.050 8.146 8.370 -0.116 0.104 0.455 147 D N -1.559 118.775 120.400 -0.109 0.000 2.420 147 D HA 0.176 4.738 4.640 -0.130 0.000 0.255 147 D C 0.364 176.577 176.300 -0.146 0.000 1.185 147 D CA -0.739 53.197 54.000 -0.107 0.000 0.904 147 D CB 0.257 41.032 40.800 -0.041 0.000 1.102 147 D HN -0.626 7.705 8.370 -0.066 0.000 0.534 148 R N 4.756 125.073 120.500 -0.305 0.000 2.117 148 R HA -0.417 3.630 4.340 -0.489 0.000 0.243 148 R C 1.463 177.420 176.300 -0.571 0.000 1.143 148 R CA 3.897 59.664 56.100 -0.554 0.000 0.968 148 R CB 0.140 30.024 30.300 -0.693 0.000 0.863 148 R HN 0.500 8.585 8.270 -0.309 0.000 0.444 149 E N -1.448 118.641 120.200 -0.186 0.000 2.085 149 E HA -0.384 4.125 4.350 0.265 0.000 0.194 149 E C 1.782 178.420 176.600 0.064 0.000 0.994 149 E CA 3.079 59.510 56.400 0.052 0.000 0.801 149 E CB -0.681 29.062 29.700 0.072 0.000 0.743 149 E HN 0.071 8.332 8.360 -0.134 0.019 0.453 150 Q N -0.693 119.124 119.800 0.029 0.000 2.079 150 Q HA -0.244 4.116 4.340 0.034 0.000 0.200 150 Q C 2.216 178.274 176.000 0.097 0.000 0.974 150 Q CA 2.581 58.415 55.803 0.053 0.000 0.840 150 Q CB -0.531 28.238 28.738 0.052 0.000 0.898 150 Q HN -0.533 7.783 8.270 -0.006 -0.050 0.430 151 F N 1.594 121.546 119.950 0.004 0.000 2.102 151 F HA -0.427 4.206 4.527 0.176 0.000 0.298 151 F C 1.333 177.218 175.800 0.141 0.000 1.105 151 F CA 3.989 62.060 58.000 0.119 0.000 1.239 151 F CB 0.215 39.363 39.000 0.247 0.000 0.991 151 F HN -0.624 7.728 8.300 0.203 0.070 0.474 152 Y N -2.452 118.021 120.300 0.289 0.000 2.114 152 Y HA -0.554 4.064 4.550 0.113 0.000 0.282 152 Y C 2.257 178.119 175.900 -0.065 0.000 1.165 152 Y CA 2.128 60.296 58.100 0.114 0.000 1.148 152 Y CB -1.019 37.535 38.460 0.156 0.000 0.972 152 Y HN 0.413 8.622 8.280 0.061 0.107 0.504 153 K N -1.077 119.392 120.400 0.115 0.000 2.103 153 K HA -0.289 4.037 4.320 0.011 0.000 0.204 153 K C 2.500 179.042 176.600 -0.097 0.000 1.052 153 K CA 3.035 59.325 56.287 0.005 0.000 0.945 153 K CB -0.397 32.109 32.500 0.010 0.000 0.722 153 K HN -0.461 7.881 8.250 0.153 0.000 0.443 154 I N 0.714 121.186 120.570 -0.163 0.000 2.226 154 I HA -0.517 3.509 4.170 -0.239 0.000 0.245 154 I C 1.732 177.670 176.117 -0.298 0.000 1.100 154 I CA 3.742 64.877 61.300 -0.275 0.000 1.374 154 I CB -0.411 37.336 38.000 -0.421 0.000 1.057 154 I HN -0.325 7.812 8.210 -0.122 0.000 0.413 155 A N 0.225 122.798 122.820 -0.411 0.000 1.902 155 A HA -0.369 3.588 4.320 -0.604 0.000 0.217 155 A C 2.049 179.402 177.584 -0.386 0.000 1.181 155 A CA 3.456 55.120 52.037 -0.621 0.000 0.623 155 A CB -0.718 17.693 19.000 -0.983 0.000 0.818 155 A HN 0.489 8.317 8.150 -0.397 0.084 0.443 156 K N -2.280 117.985 120.400 -0.226 0.000 2.148 156 K HA -0.221 4.046 4.320 -0.089 0.000 0.204 156 K C 2.460 179.018 176.600 -0.070 0.000 1.050 156 K CA 2.366 58.588 56.287 -0.109 0.000 0.942 156 K CB -0.503 31.956 32.500 -0.068 0.000 0.724 156 K HN -0.255 7.797 8.250 -0.195 0.080 0.446 157 Q N -0.512 119.235 119.800 -0.088 0.000 2.123 157 Q HA -0.158 4.356 4.340 -0.052 -0.206 0.199 157 Q C 2.349 178.337 176.000 -0.021 0.000 0.966 157 Q CA 2.643 58.409 55.803 -0.063 0.000 0.845 157 Q CB -0.122 28.564 28.738 -0.087 0.000 0.907 157 Q HN -0.247 7.834 8.270 -0.123 0.115 0.439 158 I N 0.334 120.900 120.570 -0.006 0.000 2.286 158 I HA -0.353 3.871 4.170 0.090 0.000 0.248 158 I C 2.287 178.537 176.117 0.222 0.000 1.115 158 I CA 1.641 63.007 61.300 0.110 0.000 1.392 158 I CB -1.629 36.456 38.000 0.141 0.000 1.065 158 I HN 0.125 8.294 8.210 -0.068 0.000 0.418 159 V N 0.706 120.734 119.914 0.191 0.000 2.255 159 V HA -0.543 3.688 4.120 0.184 0.000 0.247 159 V C 1.810 177.917 176.094 0.022 0.000 1.051 159 V CA 5.543 67.929 62.300 0.144 0.000 1.018 159 V CB -0.379 31.512 31.823 0.113 0.000 0.641 159 V HN -0.041 8.107 8.190 0.094 0.098 0.445 160 Q N -1.760 118.041 119.800 0.002 0.000 2.167 160 Q HA -0.320 3.992 4.340 -0.045 0.000 0.202 160 Q C 2.574 178.566 176.000 -0.013 0.000 0.970 160 Q CA 3.017 58.803 55.803 -0.029 0.000 0.855 160 Q CB -0.553 28.156 28.738 -0.049 0.000 0.911 160 Q HN -0.101 8.170 8.270 0.002 0.000 0.438 161 K N 0.422 120.829 120.400 0.013 0.000 2.148 161 K HA -0.298 4.116 4.320 0.010 -0.088 0.204 161 K C 2.550 179.171 176.600 0.035 0.000 1.050 161 K CA 2.791 59.093 56.287 0.025 0.000 0.942 161 K CB -0.178 32.346 32.500 0.039 0.000 0.724 161 K HN -0.055 8.208 8.250 0.022 0.000 0.446 162 S N -1.162 114.565 115.700 0.045 0.000 2.419 162 S HA -0.210 4.296 4.470 0.061 0.000 0.233 162 S C 1.434 176.012 174.600 -0.036 0.000 1.016 162 S CA 3.204 61.411 58.200 0.013 0.000 0.974 162 S CB -0.046 63.107 63.200 -0.078 0.000 0.786 162 S HN -0.095 8.152 8.310 0.071 0.105 0.492 163 L N -1.635 119.563 121.223 -0.043 0.000 2.179 163 L HA -0.059 4.256 4.340 -0.041 0.000 0.208 163 L C 1.023 177.882 176.870 -0.018 0.000 1.096 163 L CA 1.140 55.959 54.840 -0.036 0.000 0.779 163 L CB 0.626 42.661 42.059 -0.040 0.000 0.922 163 L HN -0.658 7.430 8.230 -0.040 0.118 0.443 164 G N -3.248 105.546 108.800 -0.010 0.000 2.330 164 G HA2 -0.242 3.799 3.960 0.006 0.000 0.125 164 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.125 164 G C -1.612 173.283 174.900 -0.008 0.000 1.060 164 G CA -0.371 44.727 45.100 -0.003 0.000 0.743 164 G HN -0.169 7.910 8.290 -0.010 0.205 0.480 165 L N 0.000 121.216 121.223 -0.011 0.000 2.949 165 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 165 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 165 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 165 L HN 0.000 8.124 8.230 -0.008 0.101 0.502