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 2kml_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILVLGVGN ILLTDEAIGV RIVEALEQRY ILPDYVEILD GGTAGMELLG DATA SEQUENCE DMANRDHLII ADAIVSKKNT PGTMMILRDE EVPALFTNKI SPHQLGLADV DATA SEQUENCE LSALRFTGEF PKKLTLVGVI PESLEPHIGL TPTVEAMIEP ALEQVLAALR DATA SEQUENCE ESGVEAIPRS DS 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 4.321 4.480 -0.266 0.000 0.227 1 M C 0.000 176.067 176.300 -0.388 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.423 0.000 0.988 1 M CB 0.000 32.078 32.600 -0.870 0.000 1.302 2 R N 0.765 121.096 120.500 -0.282 0.000 2.522 2 R HA 0.369 4.754 4.340 -0.137 -0.128 0.273 2 R C -2.590 173.629 176.300 -0.136 0.000 1.133 2 R CA -0.480 55.527 56.100 -0.155 0.000 0.969 2 R CB 2.000 32.269 30.300 -0.052 0.000 1.235 2 R HN 0.013 8.134 8.270 -0.248 0.000 0.433 3 I N 2.524 123.026 120.570 -0.113 0.000 2.608 3 I HA 0.912 5.223 4.170 -0.167 -0.241 0.295 3 I C -2.251 173.816 176.117 -0.083 0.000 1.049 3 I CA -1.641 59.566 61.300 -0.155 0.000 1.063 3 I CB 4.420 42.263 38.000 -0.262 0.000 1.248 3 I HN 0.913 9.097 8.210 -0.045 0.000 0.424 4 L N 3.788 124.958 121.223 -0.088 0.000 2.342 4 L HA 0.823 5.317 4.340 -0.036 -0.175 0.271 4 L C -1.677 175.151 176.870 -0.070 0.000 1.008 4 L CA -1.966 52.843 54.840 -0.052 0.000 0.818 4 L CB 3.977 46.021 42.059 -0.025 0.000 1.296 4 L HN -0.160 7.998 8.230 -0.120 0.000 0.427 5 V N 2.847 122.733 119.914 -0.046 0.000 2.380 5 V HA 0.551 4.851 4.120 -0.040 -0.204 0.286 5 V C -1.961 174.125 176.094 -0.014 0.000 1.015 5 V CA -1.355 60.922 62.300 -0.037 0.000 0.834 5 V CB 0.859 32.654 31.823 -0.046 0.000 1.009 5 V HN 0.611 8.782 8.190 -0.031 0.000 0.428 6 L N 7.780 129.002 121.223 -0.001 0.000 2.298 6 L HA 0.727 5.261 4.340 -0.001 -0.195 0.284 6 L C -1.441 175.435 176.870 0.011 0.000 1.013 6 L CA -2.031 52.812 54.840 0.005 0.000 0.824 6 L CB 3.624 45.690 42.059 0.011 0.000 1.221 6 L HN 0.752 8.985 8.230 0.004 0.000 0.418 7 G N 4.231 113.033 108.800 0.003 0.000 2.338 7 G HA2 0.650 4.823 3.960 0.013 0.000 0.298 7 G HA3 0.650 4.661 3.960 -0.001 -0.051 0.298 7 G C -2.191 172.705 174.900 -0.007 0.000 1.140 7 G CA -0.855 44.247 45.100 0.003 0.000 0.860 7 G HN 0.572 8.860 8.290 -0.002 0.000 0.470 8 V N -1.252 118.660 119.914 -0.004 0.000 3.181 8 V HA 0.483 4.574 4.120 -0.049 0.000 0.308 8 V C -1.253 174.823 176.094 -0.029 0.000 1.214 8 V CA -3.438 58.846 62.300 -0.027 0.000 1.053 8 V CB 3.483 35.292 31.823 -0.024 0.000 1.069 8 V HN 0.214 8.412 8.190 0.014 0.000 0.441 9 G N -1.815 106.938 108.800 -0.077 0.000 2.354 9 G HA2 -0.265 3.805 3.960 -0.021 0.000 0.582 9 G HA3 -0.265 3.889 3.960 -0.030 -0.212 0.582 9 G C -2.796 171.964 174.900 -0.234 0.000 1.316 9 G CA -0.536 44.514 45.100 -0.084 0.000 0.995 9 G HN 0.025 8.243 8.290 -0.121 0.000 0.573 10 N N -0.730 117.839 118.700 -0.218 0.000 2.414 10 N HA 0.242 4.761 4.740 -0.369 0.000 0.256 10 N C 0.943 176.389 175.510 -0.105 0.000 1.029 10 N CA -1.832 51.075 53.050 -0.238 0.000 0.948 10 N CB 0.303 38.728 38.487 -0.104 0.000 1.102 10 N HN 0.107 8.651 8.380 -0.070 -0.206 0.496 11 I N 0.061 120.570 120.570 -0.102 0.000 3.616 11 I HA 0.029 4.165 4.170 -0.057 0.000 0.306 11 I C -1.053 175.038 176.117 -0.045 0.000 1.232 11 I CA 1.540 62.802 61.300 -0.063 0.000 1.182 11 I CB -0.965 37.000 38.000 -0.058 0.000 1.007 11 I HN 0.567 8.698 8.210 -0.132 0.000 0.479 12 L N -3.471 117.732 121.223 -0.034 0.000 3.360 12 L HA 0.257 4.590 4.340 -0.011 0.000 0.303 12 L C -1.246 175.630 176.870 0.010 0.000 1.218 12 L CA -0.139 54.696 54.840 -0.008 0.000 1.059 12 L CB 1.539 43.601 42.059 0.005 0.000 1.468 12 L HN -0.955 7.236 8.230 -0.040 0.016 0.614 13 L N 0.374 121.600 121.223 0.005 0.000 2.999 13 L HA 0.561 5.107 4.340 0.063 -0.169 0.263 13 L C -0.216 176.658 176.870 0.007 0.000 1.320 13 L CA -1.557 53.305 54.840 0.037 0.000 0.913 13 L CB -0.130 41.970 42.059 0.068 0.000 1.296 13 L HN -0.786 7.437 8.230 -0.012 0.000 0.546 14 T N 1.910 116.423 114.554 -0.069 0.000 13.618 14 T HA -0.550 3.786 4.350 -0.276 -0.151 0.415 14 T C 0.701 175.354 174.700 -0.078 0.000 1.445 14 T CA 3.674 65.675 62.100 -0.165 0.000 2.324 14 T CB -2.248 66.515 68.868 -0.175 0.000 2.756 14 T HN 0.795 8.932 8.240 -0.082 0.055 0.458 15 D N 2.650 123.026 120.400 -0.039 0.000 2.228 15 D HA -0.321 4.304 4.640 -0.024 0.000 0.203 15 D C 2.182 178.483 176.300 0.000 0.000 0.988 15 D CA 3.509 57.501 54.000 -0.014 0.000 0.864 15 D CB -0.844 39.960 40.800 0.008 0.000 0.928 15 D HN 0.330 8.683 8.370 -0.028 0.000 0.469 16 E N 0.397 120.603 120.200 0.011 0.000 2.265 16 E HA -0.416 3.958 4.350 0.040 0.000 0.196 16 E C 1.424 178.023 176.600 -0.002 0.000 0.996 16 E CA 2.382 58.797 56.400 0.025 0.000 0.832 16 E CB -0.217 29.515 29.700 0.053 0.000 0.756 16 E HN -0.353 7.966 8.360 0.010 0.047 0.491 17 A N -0.776 122.031 122.820 -0.021 0.000 2.172 17 A HA -0.198 4.099 4.320 -0.039 0.000 0.216 17 A C 1.705 179.279 177.584 -0.017 0.000 1.154 17 A CA 2.300 54.319 52.037 -0.030 0.000 0.701 17 A CB -0.826 18.150 19.000 -0.040 0.000 0.789 17 A HN -0.014 8.082 8.150 -0.027 0.038 0.465 18 I N -0.964 119.603 120.570 -0.005 0.000 2.208 18 I HA -0.470 3.698 4.170 -0.002 0.000 0.245 18 I C 1.116 177.238 176.117 0.008 0.000 1.097 18 I CA 1.802 63.104 61.300 0.003 0.000 1.363 18 I CB -0.294 37.712 38.000 0.011 0.000 1.051 18 I HN 0.402 8.429 8.210 -0.002 0.182 0.413 19 G N -1.796 107.013 108.800 0.015 0.000 2.440 19 G HA2 -0.322 3.654 3.960 0.026 0.000 0.218 19 G HA3 -0.322 3.936 3.960 0.028 -0.282 0.218 19 G C 1.483 176.387 174.900 0.006 0.000 1.154 19 G CA 2.496 47.608 45.100 0.020 0.000 0.767 19 G HN -0.243 8.058 8.290 0.018 0.000 0.552 20 V N 2.455 122.365 119.914 -0.006 0.000 2.307 20 V HA -0.389 3.725 4.120 -0.010 0.000 0.245 20 V C 1.983 178.074 176.094 -0.006 0.000 1.045 20 V CA 3.512 65.805 62.300 -0.012 0.000 1.024 20 V CB -0.620 31.187 31.823 -0.026 0.000 0.651 20 V HN -0.925 7.258 8.190 -0.011 0.000 0.449 21 R N -0.910 119.586 120.500 -0.005 0.000 2.127 21 R HA -0.176 4.343 4.340 -0.001 -0.180 0.238 21 R C 3.205 179.509 176.300 0.008 0.000 1.134 21 R CA 1.314 57.414 56.100 -0.001 0.000 0.975 21 R CB -1.244 29.054 30.300 -0.003 0.000 0.865 21 R HN 0.156 8.421 8.270 -0.008 0.000 0.447 22 I N -1.144 119.431 120.570 0.009 0.000 2.127 22 I HA -0.419 3.760 4.170 0.015 0.000 0.241 22 I C 1.523 177.648 176.117 0.013 0.000 1.075 22 I CA 4.456 65.763 61.300 0.011 0.000 1.334 22 I CB -0.321 37.684 38.000 0.009 0.000 1.040 22 I HN 0.274 8.471 8.210 0.007 0.016 0.405 23 V N -2.651 117.268 119.914 0.009 0.000 2.453 23 V HA -0.377 3.748 4.120 0.009 0.000 0.247 23 V C 1.759 177.863 176.094 0.017 0.000 1.048 23 V CA 3.404 65.710 62.300 0.009 0.000 1.049 23 V CB -1.200 30.625 31.823 0.003 0.000 0.672 23 V HN -0.653 7.541 8.190 0.006 0.000 0.457 24 E N 1.963 122.170 120.200 0.013 0.000 2.058 24 E HA -0.372 3.985 4.350 0.013 0.000 0.194 24 E C 2.378 178.995 176.600 0.027 0.000 0.997 24 E CA 3.355 59.763 56.400 0.015 0.000 0.801 24 E CB -0.353 29.351 29.700 0.007 0.000 0.746 24 E HN -0.156 8.208 8.360 0.007 0.000 0.450 25 A N -1.418 121.422 122.820 0.034 0.000 2.066 25 A HA -0.140 4.206 4.320 0.043 0.000 0.218 25 A C 1.394 179.036 177.584 0.096 0.000 1.157 25 A CA 2.322 54.390 52.037 0.052 0.000 0.670 25 A CB -0.302 18.727 19.000 0.048 0.000 0.804 25 A HN -0.166 7.999 8.150 0.026 0.000 0.453 26 L N -0.398 120.879 121.223 0.090 0.000 2.044 26 L HA -0.202 4.282 4.340 0.240 0.000 0.205 26 L C 1.558 178.518 176.870 0.151 0.000 1.075 26 L CA 2.809 57.731 54.840 0.137 0.000 0.747 26 L CB 0.113 42.199 42.059 0.046 0.000 0.903 26 L HN -0.442 7.675 8.230 0.055 0.146 0.435 27 E N -1.250 118.998 120.200 0.081 0.000 2.097 27 E HA -0.426 3.961 4.350 0.061 0.000 0.196 27 E C 1.728 178.358 176.600 0.050 0.000 1.000 27 E CA 2.816 59.251 56.400 0.058 0.000 0.804 27 E CB 0.032 29.751 29.700 0.032 0.000 0.740 27 E HN -0.408 7.986 8.360 0.057 0.000 0.454 28 Q N -4.933 114.893 119.800 0.043 0.000 2.403 28 Q HA -0.022 4.320 4.340 0.004 0.000 0.203 28 Q C 0.702 176.697 176.000 -0.009 0.000 0.932 28 Q CA 1.264 57.076 55.803 0.014 0.000 0.945 28 Q CB 0.428 29.172 28.738 0.011 0.000 1.045 28 Q HN -0.680 7.619 8.270 0.048 0.000 0.511 29 R N -4.889 115.616 120.500 0.008 0.000 2.507 29 R HA 0.251 4.477 4.340 -0.190 0.000 0.230 29 R C 0.021 176.089 176.300 -0.386 0.000 0.897 29 R CA 0.675 56.684 56.100 -0.153 0.000 1.006 29 R CB 3.851 34.103 30.300 -0.080 0.000 1.341 29 R HN -0.433 7.702 8.270 0.090 0.189 0.604 30 Y N -1.582 118.715 120.300 -0.006 0.000 2.373 30 Y HA 0.478 5.208 4.550 -0.006 -0.183 0.336 30 Y C -1.500 174.395 175.900 -0.009 0.000 0.979 30 Y CA -0.942 57.155 58.100 -0.006 0.000 1.080 30 Y CB 3.250 41.708 38.460 -0.003 0.000 1.190 30 Y HN 0.047 8.444 8.280 0.195 0.000 0.446 31 I N 1.996 122.623 120.570 0.095 0.000 2.575 31 I HA 0.063 4.262 4.170 0.048 0.000 0.285 31 I C -0.839 175.326 176.117 0.081 0.000 1.085 31 I CA -1.391 59.945 61.300 0.060 0.000 1.403 31 I CB 0.296 38.305 38.000 0.016 0.000 1.409 31 I HN 0.703 8.957 8.210 0.072 0.000 0.557 32 L N 5.625 126.874 121.223 0.044 0.000 2.330 32 L HA 0.456 4.822 4.340 0.042 0.000 0.271 32 L C -1.645 175.208 176.870 -0.029 0.000 1.013 32 L CA -3.574 51.282 54.840 0.026 0.000 0.816 32 L CB 0.542 42.619 42.059 0.030 0.000 1.287 32 L HN 0.137 8.383 8.230 0.026 0.000 0.435 33 P HA 0.030 4.329 4.420 -0.202 0.000 0.267 33 P C 0.069 177.238 177.300 -0.218 0.000 1.201 33 P CA -0.625 62.336 63.100 -0.231 0.000 0.775 33 P CB 0.819 32.248 31.700 -0.452 0.000 0.854 34 D N 0.804 121.053 120.400 -0.253 0.000 2.157 34 D HA -0.340 4.256 4.640 -0.074 0.000 0.191 34 D C 1.623 177.907 176.300 -0.026 0.000 1.004 34 D CA 2.947 56.867 54.000 -0.133 0.000 0.854 34 D CB 0.097 40.812 40.800 -0.141 0.000 0.936 34 D HN 0.470 8.671 8.370 -0.281 0.000 0.446 35 Y N -5.142 115.149 120.300 -0.015 0.000 2.488 35 Y HA 0.171 4.710 4.550 -0.018 0.000 0.319 35 Y C -1.852 174.026 175.900 -0.037 0.000 1.212 35 Y CA -2.964 55.123 58.100 -0.021 0.000 1.273 35 Y CB -1.962 36.488 38.460 -0.017 0.000 1.074 35 Y HN -0.147 7.833 8.280 -0.485 0.009 0.503 36 V N 1.426 121.468 119.914 0.213 0.000 2.320 36 V HA 0.384 4.743 4.120 0.062 -0.202 0.268 36 V C -0.480 175.638 176.094 0.041 0.000 1.021 36 V CA -2.283 60.078 62.300 0.102 0.000 0.813 36 V CB -0.313 31.565 31.823 0.092 0.000 1.054 36 V HN -0.695 7.461 8.190 0.127 0.110 0.444 37 E N 6.790 127.006 120.200 0.025 0.000 2.344 37 E HA -0.011 4.348 4.350 0.015 0.000 0.270 37 E C -0.906 175.694 176.600 -0.000 0.000 1.021 37 E CA -0.329 56.078 56.400 0.012 0.000 0.887 37 E CB 0.643 30.349 29.700 0.009 0.000 0.997 37 E HN -0.143 8.232 8.360 0.024 0.000 0.429 38 I N 0.107 120.679 120.570 0.003 0.000 2.396 38 I HA 0.646 4.997 4.170 -0.007 -0.185 0.292 38 I C -0.749 175.368 176.117 0.000 0.000 0.999 38 I CA -2.578 58.722 61.300 -0.000 0.000 1.310 38 I CB 0.359 38.363 38.000 0.007 0.000 1.404 38 I HN 0.170 8.384 8.210 0.007 0.000 0.496 39 L N 5.799 127.021 121.223 -0.003 0.000 2.470 39 L HA 0.401 4.739 4.340 -0.003 0.000 0.268 39 L C -2.558 174.308 176.870 -0.006 0.000 0.964 39 L CA -0.500 54.338 54.840 -0.003 0.000 0.839 39 L CB 4.673 46.729 42.059 -0.004 0.000 1.276 39 L HN 0.550 8.777 8.230 -0.004 0.000 0.403 40 D N 5.167 125.562 120.400 -0.008 0.000 2.308 40 D HA 0.098 4.730 4.640 -0.014 0.000 0.251 40 D C 0.160 176.449 176.300 -0.018 0.000 1.127 40 D CA -0.485 53.507 54.000 -0.014 0.000 0.876 40 D CB 0.658 41.449 40.800 -0.015 0.000 1.176 40 D HN 0.168 8.534 8.370 -0.007 0.000 0.446 41 G N 4.854 113.639 108.800 -0.025 0.000 4.044 41 G HA2 0.272 4.216 3.960 -0.027 0.000 0.297 41 G HA3 0.272 4.214 3.960 -0.030 0.000 0.297 41 G C -0.496 174.373 174.900 -0.052 0.000 1.101 41 G CA -0.866 44.214 45.100 -0.032 0.000 0.884 41 G HN 0.255 8.530 8.290 -0.026 0.000 0.538 42 G N 1.169 109.936 108.800 -0.055 0.000 2.653 42 G HA2 -0.417 3.492 3.960 -0.085 0.000 0.282 42 G HA3 -0.417 3.507 3.960 -0.060 0.000 0.282 42 G C -0.004 174.834 174.900 -0.103 0.000 0.504 42 G CA 1.685 46.740 45.100 -0.075 0.000 1.116 42 G HN -0.253 8.375 8.290 -0.042 -0.364 0.237 43 T N -2.162 112.285 114.554 -0.178 0.000 8.413 43 T HA -0.643 3.495 4.350 -0.508 -0.092 0.334 43 T C -0.375 174.230 174.700 -0.158 0.000 1.928 43 T CA 2.259 64.198 62.100 -0.269 0.000 2.815 43 T CB -2.158 66.592 68.868 -0.197 0.000 2.611 43 T HN -0.090 8.033 8.240 -0.195 0.000 1.239 44 A N 0.870 123.635 122.820 -0.091 0.000 1.835 44 A HA -0.307 3.997 4.320 -0.027 0.000 0.215 44 A C 0.979 178.555 177.584 -0.012 0.000 1.199 44 A CA 2.443 54.456 52.037 -0.040 0.000 0.615 44 A CB 0.298 19.276 19.000 -0.036 0.000 0.838 44 A HN -0.177 7.821 8.150 -0.092 0.097 0.444 45 G N -1.961 106.824 108.800 -0.024 0.000 3.434 45 G HA2 -0.552 3.369 3.960 -0.065 0.000 0.343 45 G HA3 -0.552 3.411 3.960 0.005 0.000 0.343 45 G C 1.328 176.203 174.900 -0.041 0.000 1.240 45 G CA 1.712 46.794 45.100 -0.030 0.000 0.996 45 G HN -0.205 8.057 8.290 -0.047 0.000 0.650 46 M N 4.483 124.066 119.600 -0.028 0.000 2.149 46 M HA -0.253 4.198 4.480 -0.048 0.000 0.261 46 M C 1.821 178.106 176.300 -0.024 0.000 1.064 46 M CA 2.122 57.403 55.300 -0.032 0.000 1.102 46 M CB -0.121 32.466 32.600 -0.021 0.000 1.369 46 M HN -0.244 8.040 8.290 -0.009 0.000 0.408 47 E N -1.814 118.376 120.200 -0.017 0.000 2.209 47 E HA -0.284 4.061 4.350 -0.009 0.000 0.196 47 E C 2.504 179.097 176.600 -0.012 0.000 0.993 47 E CA 2.287 58.679 56.400 -0.012 0.000 0.819 47 E CB -0.772 28.921 29.700 -0.011 0.000 0.745 47 E HN -0.168 8.184 8.360 -0.013 0.000 0.477 48 L N -1.506 119.707 121.223 -0.017 0.000 2.622 48 L HA -0.140 4.195 4.340 -0.007 0.000 0.233 48 L C 1.306 178.172 176.870 -0.007 0.000 1.156 48 L CA 0.273 55.106 54.840 -0.012 0.000 0.866 48 L CB -1.144 40.906 42.059 -0.015 0.000 0.980 48 L HN -0.585 7.578 8.230 -0.024 0.053 0.448 49 L N 0.299 121.514 121.223 -0.013 0.000 2.034 49 L HA -0.430 3.897 4.340 -0.021 0.000 0.217 49 L C 1.135 178.007 176.870 0.004 0.000 1.077 49 L CA 2.879 57.712 54.840 -0.013 0.000 0.769 49 L CB -0.206 41.843 42.059 -0.017 0.000 0.890 49 L HN -0.247 7.885 8.230 -0.018 0.087 0.435 50 G N -6.553 102.251 108.800 0.007 0.000 2.453 50 G HA2 -0.120 3.851 3.960 0.018 0.000 0.215 50 G HA3 -0.120 3.847 3.960 0.011 0.000 0.215 50 G C 0.900 175.809 174.900 0.015 0.000 1.147 50 G CA 0.631 45.738 45.100 0.013 0.000 0.802 50 G HN -0.673 7.610 8.290 0.002 0.009 0.535 51 D N 2.094 122.501 120.400 0.011 0.000 2.137 51 D HA -0.187 4.459 4.640 0.010 0.000 0.202 51 D C 1.377 177.687 176.300 0.016 0.000 0.970 51 D CA 2.580 56.586 54.000 0.010 0.000 0.837 51 D CB 0.144 40.947 40.800 0.005 0.000 0.981 51 D HN -0.222 8.045 8.370 0.007 0.108 0.475 52 M N -2.396 117.218 119.600 0.023 0.000 2.549 52 M HA -0.183 4.314 4.480 0.028 0.000 0.260 52 M C -0.272 176.057 176.300 0.047 0.000 1.076 52 M CA 1.701 57.023 55.300 0.036 0.000 1.090 52 M CB 0.133 32.764 32.600 0.052 0.000 1.418 52 M HN -0.232 8.069 8.290 0.019 0.000 0.486 53 A N -2.527 120.319 122.820 0.044 0.000 2.351 53 A HA -0.175 4.341 4.320 0.078 -0.148 0.257 53 A C -0.345 177.260 177.584 0.035 0.000 1.087 53 A CA -0.111 51.957 52.037 0.052 0.000 0.798 53 A CB 0.883 19.910 19.000 0.045 0.000 1.033 53 A HN -0.869 7.108 8.150 0.033 0.193 0.488 54 N N -3.553 115.170 118.700 0.037 0.000 2.895 54 N HA -0.452 4.304 4.740 0.026 0.000 0.237 54 N C -0.582 174.930 175.510 0.005 0.000 0.934 54 N CA 2.282 55.346 53.050 0.022 0.000 0.984 54 N CB 0.203 38.703 38.487 0.022 0.000 1.089 54 N HN 0.240 8.537 8.380 0.056 0.116 0.604 55 R N -0.924 119.576 120.500 -0.001 0.000 2.643 55 R HA -0.132 4.198 4.340 -0.016 0.000 0.270 55 R C -0.541 175.743 176.300 -0.028 0.000 1.061 55 R CA -0.282 55.809 56.100 -0.015 0.000 1.107 55 R CB -0.462 29.829 30.300 -0.014 0.000 0.999 55 R HN -0.765 7.389 8.270 0.008 0.121 0.460 56 D N 0.542 120.923 120.400 -0.032 0.000 2.162 56 D HA -0.108 4.507 4.640 -0.042 0.000 0.205 56 D C -1.034 175.268 176.300 0.004 0.000 0.964 56 D CA 2.636 56.617 54.000 -0.032 0.000 0.847 56 D CB 1.887 42.656 40.800 -0.051 0.000 0.988 56 D HN -0.070 8.275 8.370 -0.041 0.000 0.480 57 H N -2.355 116.646 119.070 -0.114 0.000 2.759 57 H HA 0.457 5.108 4.556 -0.129 -0.172 0.354 57 H C -2.637 172.638 175.328 -0.088 0.000 1.074 57 H CA -1.712 54.268 56.048 -0.113 0.000 1.226 57 H CB 2.939 32.634 29.762 -0.113 0.000 1.648 57 H HN -0.662 7.631 8.280 0.023 0.000 0.529 58 L N 7.435 128.753 121.223 0.159 0.000 2.376 58 L HA 0.607 5.113 4.340 -0.020 -0.178 0.275 58 L C -2.767 174.164 176.870 0.102 0.000 0.987 58 L CA -1.279 53.591 54.840 0.051 0.000 0.828 58 L CB 3.835 45.905 42.059 0.018 0.000 1.249 58 L HN -0.030 8.313 8.230 0.188 0.000 0.409 59 I N 6.671 127.261 120.570 0.034 0.000 2.306 59 I HA 0.285 4.668 4.170 0.085 -0.163 0.288 59 I C -0.757 175.382 176.117 0.038 0.000 1.036 59 I CA -0.811 60.518 61.300 0.048 0.000 1.221 59 I CB 0.315 38.323 38.000 0.013 0.000 1.385 59 I HN 0.430 8.617 8.210 -0.039 0.000 0.472 60 I N 7.516 128.126 120.570 0.066 0.000 2.581 60 I HA 0.394 4.759 4.170 0.064 -0.156 0.288 60 I C -1.348 174.813 176.117 0.073 0.000 1.047 60 I CA -0.683 60.667 61.300 0.084 0.000 1.374 60 I CB 1.446 39.539 38.000 0.154 0.000 1.423 60 I HN 0.702 8.957 8.210 0.075 0.000 0.549 61 A N 3.807 126.667 122.820 0.066 0.000 2.359 61 A HA 0.702 5.256 4.320 0.063 -0.197 0.303 61 A C -2.419 175.210 177.584 0.076 0.000 1.066 61 A CA -1.727 50.346 52.037 0.060 0.000 0.730 61 A CB 3.568 22.586 19.000 0.031 0.000 1.211 61 A HN 0.503 8.690 8.150 0.061 0.000 0.439 62 D N 2.491 122.950 120.400 0.099 0.000 2.615 62 D HA 0.394 5.267 4.640 0.087 -0.181 0.267 62 D C -2.071 174.297 176.300 0.113 0.000 1.236 62 D CA -1.128 52.948 54.000 0.126 0.000 0.839 62 D CB 4.592 45.541 40.800 0.249 0.000 1.380 62 D HN -0.479 7.946 8.370 0.092 0.000 0.433 63 A N -0.219 122.670 122.820 0.114 0.000 2.289 63 A HA 0.354 4.898 4.320 0.082 -0.175 0.298 63 A C -0.051 177.625 177.584 0.154 0.000 1.208 63 A CA -0.931 51.169 52.037 0.106 0.000 0.845 63 A CB 0.942 19.993 19.000 0.085 0.000 1.125 63 A HN 0.362 8.584 8.150 0.120 0.000 0.517 64 I N 2.647 123.291 120.570 0.123 0.000 2.761 64 I HA -0.179 4.116 4.170 0.209 0.000 0.261 64 I C 1.096 177.279 176.117 0.109 0.000 1.198 64 I CA 2.080 63.457 61.300 0.127 0.000 1.482 64 I CB 0.742 38.774 38.000 0.054 0.000 1.100 64 I HN 0.567 8.717 8.210 0.086 0.112 0.445 65 V N -6.090 113.874 119.914 0.083 0.000 0.438 65 V HA -0.531 3.624 4.120 0.058 0.000 0.089 65 V C -0.796 175.326 176.094 0.048 0.000 2.664 65 V CA 2.694 65.032 62.300 0.064 0.000 3.764 65 V CB -0.992 30.871 31.823 0.067 0.000 1.054 65 V HN 0.071 8.267 8.190 0.080 0.043 1.093 66 S N -0.283 115.444 115.700 0.046 0.000 2.566 66 S HA 0.141 4.627 4.470 0.027 0.000 0.273 66 S C -1.350 173.265 174.600 0.024 0.000 1.157 66 S CA -0.355 57.864 58.200 0.032 0.000 0.938 66 S CB 1.997 65.215 63.200 0.029 0.000 1.087 66 S HN -0.123 8.131 8.310 0.058 0.091 0.474 67 K N 2.496 122.906 120.400 0.016 0.000 2.499 67 K HA 0.135 4.461 4.320 0.010 0.000 0.284 67 K C -1.332 175.273 176.600 0.008 0.000 1.039 67 K CA -0.603 55.690 56.287 0.009 0.000 0.873 67 K CB 1.620 34.121 32.500 0.002 0.000 1.545 67 K HN -0.110 8.150 8.250 0.017 0.000 0.402 68 K N 0.782 121.185 120.400 0.005 0.000 2.502 68 K HA 0.093 4.417 4.320 0.006 0.000 0.244 68 K C -0.981 175.621 176.600 0.004 0.000 1.249 68 K CA 0.106 56.396 56.287 0.005 0.000 1.193 68 K CB -0.853 31.650 32.500 0.004 0.000 1.674 68 K HN 0.054 8.305 8.250 0.003 0.000 0.302 69 N N 0.461 119.164 118.700 0.005 0.000 2.591 69 N HA 0.164 4.905 4.740 0.003 0.000 0.263 69 N C -1.680 173.834 175.510 0.006 0.000 1.308 69 N CA -0.764 52.288 53.050 0.004 0.000 0.837 69 N CB 2.239 40.727 38.487 0.001 0.000 1.548 69 N HN -0.577 7.776 8.380 0.007 0.031 0.493 70 T N 3.599 118.156 114.554 0.006 0.000 2.940 70 T HA 0.016 4.371 4.350 0.008 0.000 0.309 70 T C -1.024 173.682 174.700 0.010 0.000 1.056 70 T CA -0.030 62.075 62.100 0.008 0.000 1.137 70 T CB -0.529 68.343 68.868 0.006 0.000 0.976 70 T HN 0.047 8.290 8.240 0.004 0.000 0.547 71 P HA -0.405 4.134 4.420 0.017 -0.109 0.266 71 P C 0.680 177.988 177.300 0.013 0.000 1.180 71 P CA 1.090 64.199 63.100 0.015 0.000 0.765 71 P CB 0.153 31.863 31.700 0.017 0.000 0.806 72 G N 2.693 111.501 108.800 0.014 0.000 2.228 72 G HA2 -0.458 3.611 3.960 0.014 0.000 0.270 72 G HA3 -0.458 3.509 3.960 0.012 0.000 0.270 72 G C 0.039 174.945 174.900 0.010 0.000 0.976 72 G CA 0.686 45.794 45.100 0.013 0.000 0.636 72 G HN 0.165 8.465 8.290 0.017 0.000 0.542 73 T N 1.861 116.420 114.554 0.009 0.000 2.932 73 T HA -0.090 4.263 4.350 0.005 0.000 0.312 73 T C -0.376 174.326 174.700 0.005 0.000 1.071 73 T CA 2.239 64.342 62.100 0.005 0.000 1.128 73 T CB 1.093 69.963 68.868 0.003 0.000 0.984 73 T HN -0.625 7.518 8.240 0.010 0.103 0.549 74 M N 4.672 124.272 119.600 0.001 0.000 2.314 74 M HA 0.433 5.041 4.480 0.002 -0.127 0.342 74 M C -1.313 174.982 176.300 -0.008 0.000 1.171 74 M CA -0.075 55.224 55.300 -0.001 0.000 1.098 74 M CB 2.894 35.493 32.600 -0.002 0.000 1.559 74 M HN 0.223 8.513 8.290 0.000 0.000 0.459 75 M N 4.324 123.916 119.600 -0.014 0.000 2.530 75 M HA 0.385 4.851 4.480 -0.023 0.000 0.307 75 M C -1.802 174.479 176.300 -0.032 0.000 1.161 75 M CA -0.868 54.417 55.300 -0.026 0.000 0.903 75 M CB 3.827 36.405 32.600 -0.037 0.000 1.711 75 M HN 0.636 8.920 8.290 -0.011 0.000 0.451 76 I N 1.822 122.371 120.570 -0.035 0.000 2.433 76 I HA 0.888 5.238 4.170 -0.037 -0.202 0.292 76 I C -0.981 175.105 176.117 -0.052 0.000 1.001 76 I CA -2.376 58.901 61.300 -0.038 0.000 1.119 76 I CB 1.468 39.451 38.000 -0.028 0.000 1.289 76 I HN 0.293 8.482 8.210 -0.034 0.000 0.438 77 L N 6.968 128.150 121.223 -0.068 0.000 2.362 77 L HA 0.565 5.006 4.340 -0.067 -0.141 0.271 77 L C -1.384 175.449 176.870 -0.062 0.000 1.002 77 L CA -1.240 53.552 54.840 -0.080 0.000 0.818 77 L CB 3.293 45.270 42.059 -0.136 0.000 1.298 77 L HN 0.110 8.301 8.230 -0.064 0.000 0.420 78 R N 0.836 121.306 120.500 -0.051 0.000 2.856 78 R HA 0.527 4.838 4.340 -0.048 0.000 0.258 78 R C 0.582 176.867 176.300 -0.024 0.000 1.066 78 R CA -1.779 54.294 56.100 -0.045 0.000 1.045 78 R CB 2.753 33.023 30.300 -0.049 0.000 1.178 78 R HN 0.743 9.382 8.270 -0.049 -0.399 0.499 79 D N 2.180 122.565 120.400 -0.025 0.000 2.653 79 D HA -0.491 4.207 4.640 0.010 -0.053 0.199 79 D C 1.696 178.066 176.300 0.117 0.000 1.042 79 D CA 4.696 58.707 54.000 0.019 0.000 0.876 79 D CB 0.122 40.898 40.800 -0.040 0.000 1.010 79 D HN 0.185 8.520 8.370 -0.058 0.000 0.473 80 E N -2.302 117.950 120.200 0.086 0.000 2.153 80 E HA -0.268 4.161 4.350 0.132 0.000 0.194 80 E C 2.168 178.793 176.600 0.042 0.000 0.988 80 E CA 2.480 58.930 56.400 0.083 0.000 0.811 80 E CB -0.598 29.133 29.700 0.052 0.000 0.746 80 E HN 0.331 8.721 8.360 0.051 0.000 0.466 81 E N -1.026 119.178 120.200 0.007 0.000 2.216 81 E HA -0.163 4.172 4.350 -0.026 0.000 0.192 81 E C 2.279 178.836 176.600 -0.072 0.000 0.988 81 E CA 2.042 58.423 56.400 -0.033 0.000 0.834 81 E CB -0.004 29.666 29.700 -0.050 0.000 0.772 81 E HN 0.155 8.392 8.360 0.005 0.126 0.479 82 V N 0.273 120.152 119.914 -0.058 0.000 2.270 82 V HA -0.185 3.730 4.120 -0.342 0.000 0.245 82 V C -0.558 175.488 176.094 -0.080 0.000 1.043 82 V CA 5.543 67.750 62.300 -0.156 0.000 1.014 82 V CB -2.973 28.821 31.823 -0.049 0.000 0.645 82 V HN -0.687 7.471 8.190 -0.001 0.032 0.447 83 P HA -0.260 4.299 4.420 0.232 0.000 0.216 83 P C 0.771 178.112 177.300 0.070 0.000 1.150 83 P CA 3.112 66.280 63.100 0.114 0.000 0.837 83 P CB -0.776 30.945 31.700 0.035 0.000 0.786 84 A N -2.798 120.031 122.820 0.014 0.000 1.877 84 A HA -0.236 4.095 4.320 0.018 0.000 0.216 84 A C 2.182 179.760 177.584 -0.010 0.000 1.186 84 A CA 2.942 54.981 52.037 0.003 0.000 0.620 84 A CB -0.749 18.245 19.000 -0.010 0.000 0.822 84 A HN -0.666 7.476 8.150 0.005 0.011 0.443 85 L N -0.926 120.247 121.223 -0.084 0.000 2.012 85 L HA -0.299 3.996 4.340 -0.076 0.000 0.210 85 L C 2.002 178.866 176.870 -0.010 0.000 1.073 85 L CA 3.066 57.826 54.840 -0.132 0.000 0.748 85 L CB -0.925 40.935 42.059 -0.331 0.000 0.891 85 L HN 0.190 8.347 8.230 -0.122 0.000 0.431 86 F N -6.060 113.893 119.950 0.005 0.000 2.802 86 F HA -0.028 4.500 4.527 0.002 0.000 0.300 86 F C 0.816 176.612 175.800 -0.008 0.000 1.168 86 F CA -0.227 57.774 58.000 0.000 0.000 1.433 86 F CB -1.454 37.548 39.000 0.003 0.000 1.115 86 F HN -0.046 8.252 8.300 -0.004 0.000 0.582 87 T N -3.376 111.269 114.554 0.152 0.000 3.025 87 T HA -0.361 4.033 4.350 0.074 0.000 0.270 87 T C 0.179 174.919 174.700 0.067 0.000 1.126 87 T CA 1.749 63.899 62.100 0.082 0.000 1.105 87 T CB -0.155 68.743 68.868 0.050 0.000 0.884 87 T HN -0.603 7.534 8.240 0.121 0.176 0.522 88 N N 2.503 121.254 118.700 0.084 0.000 2.418 88 N HA -0.197 4.568 4.740 0.042 0.000 0.277 88 N C 0.929 176.465 175.510 0.044 0.000 1.317 88 N CA 0.410 53.496 53.050 0.061 0.000 0.922 88 N CB 0.210 38.742 38.487 0.074 0.000 1.194 88 N HN -0.696 7.688 8.380 0.119 0.068 0.485 89 K N 5.234 125.647 120.400 0.022 0.000 2.362 89 K HA -0.172 4.147 4.320 -0.002 0.000 0.200 89 K C 0.643 177.239 176.600 -0.005 0.000 1.046 89 K CA 0.921 57.210 56.287 0.004 0.000 0.952 89 K CB -0.717 31.784 32.500 0.002 0.000 0.753 89 K HN 0.444 8.707 8.250 0.022 0.000 0.466 90 I N -3.075 117.498 120.570 0.005 0.000 2.761 90 I HA -0.196 3.969 4.170 -0.008 0.000 0.261 90 I C 0.211 176.323 176.117 -0.008 0.000 1.198 90 I CA 1.167 62.468 61.300 0.000 0.000 1.482 90 I CB 0.258 38.265 38.000 0.012 0.000 1.100 90 I HN -0.785 7.650 8.210 0.017 -0.214 0.445 91 S N 1.229 116.929 115.700 -0.001 0.000 2.434 91 S HA 0.374 4.841 4.470 -0.006 0.000 0.318 91 S C -1.035 173.508 174.600 -0.094 0.000 1.062 91 S CA -2.043 56.152 58.200 -0.007 0.000 1.116 91 S CB 0.967 64.210 63.200 0.072 0.000 0.977 91 S HN -0.648 7.634 8.310 0.016 0.038 0.480 92 P HA 0.019 4.313 4.420 -0.209 0.000 0.214 92 P C 1.296 178.342 177.300 -0.423 0.000 1.162 92 P CA 1.866 64.762 63.100 -0.341 0.000 0.871 92 P CB 0.512 31.937 31.700 -0.458 0.000 0.783 93 H N -1.901 117.130 119.070 -0.064 0.000 2.389 93 H HA -0.280 4.225 4.556 -0.085 0.000 0.299 93 H C 2.325 177.546 175.328 -0.179 0.000 1.081 93 H CA 4.068 60.056 56.048 -0.100 0.000 1.345 93 H CB -0.869 28.839 29.762 -0.090 0.000 1.393 93 H HN 0.193 7.836 8.280 -1.062 0.000 0.520 94 Q N -0.738 118.957 119.800 -0.175 0.000 2.170 94 Q HA -0.297 3.634 4.340 -0.681 0.000 0.203 94 Q C 2.097 177.925 176.000 -0.287 0.000 0.976 94 Q CA 3.204 58.776 55.803 -0.385 0.000 0.858 94 Q CB -0.995 27.631 28.738 -0.187 0.000 0.907 94 Q HN 0.159 8.336 8.270 -0.127 0.017 0.433 95 L N -0.557 120.580 121.223 -0.143 0.000 2.131 95 L HA -0.063 4.250 4.340 -0.044 0.000 0.210 95 L C 2.077 178.887 176.870 -0.100 0.000 1.092 95 L CA 2.083 56.871 54.840 -0.087 0.000 0.759 95 L CB -0.301 41.717 42.059 -0.068 0.000 0.903 95 L HN -0.109 7.938 8.230 -0.137 0.101 0.435 96 G N -1.724 107.005 108.800 -0.117 0.000 2.430 96 G HA2 -0.215 3.699 3.960 -0.077 0.000 0.216 96 G HA3 -0.215 3.700 3.960 -0.075 0.000 0.216 96 G C 1.111 175.931 174.900 -0.134 0.000 1.146 96 G CA 1.645 46.687 45.100 -0.097 0.000 0.793 96 G HN -0.362 7.710 8.290 -0.132 0.138 0.537 97 L N 2.445 123.534 121.223 -0.224 0.000 2.083 97 L HA -0.206 4.014 4.340 -0.199 0.000 0.209 97 L C 1.528 178.271 176.870 -0.211 0.000 1.083 97 L CA 1.814 56.473 54.840 -0.303 0.000 0.752 97 L CB -1.125 40.536 42.059 -0.663 0.000 0.899 97 L HN 0.081 7.964 8.230 -0.256 0.194 0.433 98 A N -1.043 121.679 122.820 -0.164 0.000 1.902 98 A HA -0.384 3.976 4.320 0.067 0.000 0.217 98 A C 1.937 179.470 177.584 -0.086 0.000 1.181 98 A CA 3.581 55.602 52.037 -0.027 0.000 0.623 98 A CB -0.873 18.145 19.000 0.029 0.000 0.818 98 A HN 0.470 8.305 8.150 -0.219 0.184 0.443 99 D N -2.043 118.293 120.400 -0.108 0.000 2.269 99 D HA -0.131 4.397 4.640 -0.187 0.000 0.208 99 D C 2.048 178.229 176.300 -0.197 0.000 0.963 99 D CA 2.250 56.160 54.000 -0.149 0.000 0.864 99 D CB 0.079 40.823 40.800 -0.092 0.000 0.936 99 D HN -0.648 7.595 8.370 -0.096 0.070 0.505 100 V N 0.816 120.644 119.914 -0.143 0.000 2.343 100 V HA -0.492 3.549 4.120 -0.131 0.000 0.247 100 V C 1.532 177.536 176.094 -0.150 0.000 1.051 100 V CA 4.577 66.803 62.300 -0.124 0.000 1.036 100 V CB -0.261 31.519 31.823 -0.072 0.000 0.654 100 V HN 0.149 8.181 8.190 -0.123 0.084 0.451 101 L N -1.791 119.359 121.223 -0.123 0.000 2.201 101 L HA -0.414 3.872 4.340 -0.090 0.000 0.212 101 L C 2.297 178.943 176.870 -0.374 0.000 1.105 101 L CA 3.077 57.826 54.840 -0.151 0.000 0.775 101 L CB -0.827 41.227 42.059 -0.009 0.000 0.913 101 L HN 0.154 8.251 8.230 -0.091 0.078 0.440 102 S N 0.819 116.262 115.700 -0.428 0.000 2.343 102 S HA -0.408 3.704 4.470 -0.597 0.000 0.219 102 S C 1.925 175.750 174.600 -1.293 0.000 1.033 102 S CA 3.744 61.475 58.200 -0.783 0.000 1.014 102 S CB -0.282 62.491 63.200 -0.712 0.000 0.915 102 S HN 0.203 8.140 8.310 -0.314 0.185 0.435 103 A N 1.615 123.854 122.820 -0.969 0.000 1.933 103 A HA -0.317 3.464 4.320 -0.898 0.000 0.218 103 A C 1.838 179.255 177.584 -0.278 0.000 1.175 103 A CA 3.050 54.702 52.037 -0.642 0.000 0.628 103 A CB -0.681 18.155 19.000 -0.273 0.000 0.814 103 A HN 0.355 7.985 8.150 -0.675 0.114 0.444 104 L N -1.970 119.123 121.223 -0.218 0.000 2.056 104 L HA -0.291 4.059 4.340 0.016 0.000 0.207 104 L C 2.454 179.274 176.870 -0.083 0.000 1.078 104 L CA 2.605 57.413 54.840 -0.052 0.000 0.749 104 L CB -0.472 41.647 42.059 0.101 0.000 0.901 104 L HN 0.544 8.510 8.230 -0.258 0.108 0.433 105 R N -0.574 119.742 120.500 -0.307 0.000 2.120 105 R HA -0.336 3.897 4.340 -0.178 0.000 0.234 105 R C 2.740 179.086 176.300 0.077 0.000 1.123 105 R CA 3.259 59.227 56.100 -0.220 0.000 0.975 105 R CB -0.237 29.843 30.300 -0.366 0.000 0.866 105 R HN -0.621 7.298 8.270 -0.454 0.079 0.446 106 F N -2.218 117.688 119.950 -0.072 0.000 2.186 106 F HA -0.133 4.370 4.527 -0.040 0.000 0.299 106 F C 2.084 177.875 175.800 -0.014 0.000 1.090 106 F CA 1.373 59.350 58.000 -0.038 0.000 1.307 106 F CB -0.600 38.381 39.000 -0.032 0.000 1.019 106 F HN 0.264 8.271 8.300 -0.168 0.192 0.489 107 T N -5.411 109.249 114.554 0.176 0.000 2.985 107 T HA -0.105 4.310 4.350 0.109 0.000 0.266 107 T C 1.945 176.703 174.700 0.096 0.000 1.076 107 T CA 1.115 63.284 62.100 0.114 0.000 1.135 107 T CB 1.082 70.002 68.868 0.087 0.000 0.890 107 T HN -0.149 8.170 8.240 0.132 0.000 0.480 108 G N 2.949 111.812 108.800 0.104 0.000 2.179 108 G HA2 -0.336 3.698 3.960 0.124 0.000 0.260 108 G HA3 -0.336 3.680 3.960 0.093 0.000 0.260 108 G C -0.228 174.750 174.900 0.131 0.000 0.977 108 G CA 0.284 45.451 45.100 0.112 0.000 0.641 108 G HN -0.117 8.144 8.290 0.101 0.089 0.533 109 E N -0.833 119.442 120.200 0.124 0.000 2.359 109 E HA 0.033 4.439 4.350 0.094 0.000 0.187 109 E C -0.233 176.469 176.600 0.170 0.000 1.081 109 E CA -1.143 55.326 56.400 0.114 0.000 0.929 109 E CB -0.113 29.634 29.700 0.078 0.000 1.086 109 E HN -0.525 7.845 8.360 0.110 0.056 0.462 110 F N 2.945 122.901 119.950 0.010 0.000 2.572 110 F HA -0.140 4.389 4.527 0.002 0.000 0.370 110 F C -1.723 174.082 175.800 0.009 0.000 1.103 110 F CA -2.670 55.334 58.000 0.007 0.000 1.286 110 F CB -0.164 38.840 39.000 0.007 0.000 1.105 110 F HN -0.693 7.668 8.300 0.320 0.131 0.583 111 P HA 0.052 4.574 4.420 -0.135 -0.183 0.271 111 P C -0.294 176.816 177.300 -0.316 0.000 1.238 111 P CA -0.441 62.489 63.100 -0.284 0.000 0.794 111 P CB 0.782 32.316 31.700 -0.276 0.000 0.959 112 K N -1.162 119.127 120.400 -0.186 0.000 2.288 112 K HA -0.099 4.139 4.320 -0.137 0.000 0.201 112 K C 0.582 177.060 176.600 -0.203 0.000 1.048 112 K CA 0.881 57.074 56.287 -0.158 0.000 0.956 112 K CB 0.667 33.106 32.500 -0.102 0.000 0.746 112 K HN 0.257 8.317 8.250 -0.136 0.109 0.461 113 K N -0.924 119.333 120.400 -0.239 0.000 2.897 113 K HA 0.157 4.334 4.320 -0.238 0.000 0.243 113 K C -2.393 174.077 176.600 -0.216 0.000 1.189 113 K CA -0.114 56.021 56.287 -0.253 0.000 1.032 113 K CB 1.307 33.603 32.500 -0.340 0.000 1.302 113 K HN -0.685 7.390 8.250 -0.223 0.042 0.568 114 L N 7.193 128.260 121.223 -0.261 0.000 2.397 114 L HA 0.470 4.927 4.340 -0.076 -0.162 0.271 114 L C -1.708 175.119 176.870 -0.072 0.000 1.148 114 L CA -0.175 54.577 54.840 -0.146 0.000 0.825 114 L CB 2.344 44.294 42.059 -0.182 0.000 1.117 114 L HN 0.556 8.918 8.230 -0.353 -0.344 0.456 115 T N 5.027 119.578 114.554 -0.004 0.000 2.909 115 T HA 0.464 4.918 4.350 -0.026 -0.119 0.299 115 T C -2.226 172.491 174.700 0.027 0.000 1.073 115 T CA -0.930 61.171 62.100 0.002 0.000 0.999 115 T CB 3.040 71.920 68.868 0.020 0.000 1.098 115 T HN 0.349 8.610 8.240 0.036 0.000 0.477 116 L N 5.501 126.726 121.223 0.003 0.000 2.406 116 L HA 0.555 5.108 4.340 0.052 -0.182 0.270 116 L C -2.744 174.124 176.870 -0.003 0.000 0.982 116 L CA -1.079 53.768 54.840 0.011 0.000 0.843 116 L CB 2.939 44.971 42.059 -0.046 0.000 1.225 116 L HN 0.546 8.763 8.230 -0.021 0.000 0.412 117 V N 6.958 126.883 119.914 0.017 0.000 2.267 117 V HA 0.216 4.335 4.120 -0.003 0.000 0.254 117 V C -0.731 175.375 176.094 0.019 0.000 1.144 117 V CA -0.964 61.341 62.300 0.009 0.000 0.992 117 V CB -1.675 30.153 31.823 0.008 0.000 1.199 117 V HN 0.722 8.933 8.190 0.035 0.000 0.493 118 G N 6.817 115.622 108.800 0.007 0.000 2.417 118 G HA2 0.681 4.838 3.960 0.056 0.000 0.334 118 G HA3 0.681 4.645 3.960 0.007 0.000 0.334 118 G C -2.670 172.241 174.900 0.019 0.000 1.150 118 G CA -1.444 43.671 45.100 0.024 0.000 0.923 118 G HN 0.501 8.784 8.290 -0.012 0.000 0.485 119 V N 1.959 121.894 119.914 0.035 0.000 2.656 119 V HA 0.514 4.763 4.120 0.017 -0.119 0.307 119 V C -0.721 175.393 176.094 0.033 0.000 1.051 119 V CA -1.794 60.523 62.300 0.027 0.000 0.893 119 V CB 3.231 35.070 31.823 0.026 0.000 0.999 119 V HN 0.357 8.579 8.190 0.054 0.000 0.426 120 I N 7.052 127.636 120.570 0.024 0.000 2.529 120 I HA 0.159 4.349 4.170 0.033 0.000 0.284 120 I C -1.717 174.416 176.117 0.027 0.000 1.082 120 I CA -1.339 59.977 61.300 0.026 0.000 1.406 120 I CB -0.261 37.751 38.000 0.018 0.000 1.405 120 I HN 0.431 8.652 8.210 0.017 0.000 0.548 121 P HA 0.126 4.561 4.420 0.025 0.000 0.318 121 P C -0.911 176.405 177.300 0.027 0.000 1.309 121 P CA -0.169 62.948 63.100 0.029 0.000 0.736 121 P CB 1.425 33.146 31.700 0.036 0.000 1.440 122 E N -2.766 117.451 120.200 0.029 0.000 3.701 122 E HA 0.109 4.476 4.350 0.027 0.000 0.206 122 E C 1.669 178.293 176.600 0.040 0.000 1.229 122 E CA 1.682 58.100 56.400 0.031 0.000 1.573 122 E CB 1.932 31.649 29.700 0.029 0.000 1.449 122 E HN 0.036 8.773 8.360 0.031 -0.358 0.618 123 S N -0.529 115.204 115.700 0.054 0.000 2.452 123 S HA 0.015 4.522 4.470 0.062 0.000 0.225 123 S C 0.364 175.010 174.600 0.076 0.000 1.057 123 S CA 2.047 60.292 58.200 0.076 0.000 0.949 123 S CB 2.192 65.470 63.200 0.130 0.000 0.836 123 S HN 0.070 8.716 8.310 0.050 -0.306 0.518 124 L N 1.030 122.297 121.223 0.072 0.000 3.660 124 L HA -0.381 4.210 4.340 0.056 -0.218 0.440 124 L C -1.586 175.337 176.870 0.089 0.000 1.262 124 L CA 1.099 55.979 54.840 0.068 0.000 0.837 124 L CB -0.817 41.275 42.059 0.055 0.000 1.689 124 L HN -0.524 7.995 8.230 0.059 -0.254 0.890 125 E N -0.817 119.469 120.200 0.144 0.000 2.249 125 E HA 0.406 4.817 4.350 0.101 0.000 0.263 125 E C -2.009 174.723 176.600 0.220 0.000 0.950 125 E CA -3.336 53.161 56.400 0.161 0.000 0.827 125 E CB 2.315 32.100 29.700 0.142 0.000 1.220 125 E HN -0.477 7.992 8.360 0.182 0.000 0.411 126 P HA 0.122 4.803 4.420 0.112 -0.193 0.235 126 P C -1.663 175.756 177.300 0.198 0.000 1.765 126 P CA 0.213 63.392 63.100 0.131 0.000 1.034 126 P CB -1.016 30.727 31.700 0.073 0.000 1.984 127 H N 1.136 120.212 119.070 0.011 0.000 2.966 127 H HA 0.241 4.801 4.556 0.007 0.000 0.330 127 H C -2.584 172.748 175.328 0.007 0.000 1.292 127 H CA -1.731 54.322 56.048 0.008 0.000 1.127 127 H CB 1.400 31.167 29.762 0.007 0.000 1.863 127 H HN 0.176 8.568 8.280 0.275 0.053 0.543 128 I N -2.207 118.296 120.570 -0.111 0.000 2.530 128 I HA 0.211 4.277 4.170 -0.174 0.000 0.297 128 I C 0.248 176.245 176.117 -0.200 0.000 1.011 128 I CA -0.817 60.393 61.300 -0.150 0.000 1.107 128 I CB 0.747 38.714 38.000 -0.055 0.000 1.285 128 I HN 0.208 8.425 8.210 0.011 0.000 0.436 129 G N 2.828 111.523 108.800 -0.176 0.000 2.369 129 G HA2 -0.120 3.790 3.960 -0.083 0.000 0.307 129 G HA3 -0.120 3.748 3.960 -0.153 0.000 0.307 129 G C -2.374 172.450 174.900 -0.127 0.000 1.327 129 G CA -0.384 44.634 45.100 -0.137 0.000 0.963 129 G HN -0.076 8.118 8.290 -0.160 0.000 0.590 130 L N -1.378 119.798 121.223 -0.078 0.000 2.387 130 L HA 0.273 4.571 4.340 -0.069 0.000 0.266 130 L C 0.889 177.727 176.870 -0.053 0.000 1.059 130 L CA -1.433 53.371 54.840 -0.060 0.000 0.801 130 L CB 1.131 43.173 42.059 -0.028 0.000 1.223 130 L HN 0.253 8.446 8.230 -0.062 0.000 0.456 131 T N -1.426 113.111 114.554 -0.028 0.000 2.855 131 T HA 0.076 4.432 4.350 0.011 0.000 0.314 131 T C -0.545 174.158 174.700 0.004 0.000 1.077 131 T CA -1.443 60.659 62.100 0.003 0.000 1.095 131 T CB -0.337 68.544 68.868 0.020 0.000 0.987 131 T HN 0.539 9.141 8.240 -0.023 -0.376 0.546 132 P HA -0.175 4.250 4.420 0.007 0.000 0.216 132 P C 1.485 178.791 177.300 0.010 0.000 1.150 132 P CA 2.838 65.944 63.100 0.010 0.000 0.843 132 P CB -0.213 31.495 31.700 0.014 0.000 0.787 133 T N -2.191 112.370 114.554 0.012 0.000 2.778 133 T HA -0.285 4.072 4.350 0.012 0.000 0.269 133 T C 1.086 175.792 174.700 0.010 0.000 1.050 133 T CA 4.063 66.170 62.100 0.012 0.000 1.137 133 T CB -0.486 68.391 68.868 0.015 0.000 0.860 133 T HN 0.430 8.677 8.240 0.015 0.003 0.468 134 V N -2.225 117.694 119.914 0.008 0.000 3.612 134 V HA 0.076 4.201 4.120 0.009 0.000 0.268 134 V C 0.481 176.577 176.094 0.003 0.000 1.365 134 V CA 0.332 62.635 62.300 0.006 0.000 1.044 134 V CB 0.357 32.183 31.823 0.006 0.000 0.820 134 V HN -0.340 7.702 8.190 0.006 0.152 0.444 135 E N 1.250 121.451 120.200 0.001 0.000 2.085 135 E HA -0.313 4.036 4.350 -0.000 0.000 0.194 135 E C 2.428 179.032 176.600 0.007 0.000 0.994 135 E CA 3.391 59.792 56.400 0.002 0.000 0.801 135 E CB 0.144 29.844 29.700 -0.000 0.000 0.743 135 E HN 0.084 8.444 8.360 0.001 0.000 0.453 136 A N -0.396 122.429 122.820 0.008 0.000 1.978 136 A HA -0.222 4.105 4.320 0.011 0.000 0.220 136 A C 2.141 179.731 177.584 0.011 0.000 1.170 136 A CA 3.159 55.202 52.037 0.010 0.000 0.636 136 A CB -0.834 18.172 19.000 0.010 0.000 0.810 136 A HN -0.372 7.782 8.150 0.007 0.000 0.448 137 M N -3.651 115.955 119.600 0.010 0.000 2.630 137 M HA -0.173 4.313 4.480 0.010 0.000 0.254 137 M C 1.522 177.829 176.300 0.011 0.000 1.092 137 M CA 0.235 55.541 55.300 0.010 0.000 1.087 137 M CB -1.460 31.146 32.600 0.010 0.000 1.453 137 M HN -0.278 7.845 8.290 0.009 0.173 0.509 138 I N -0.001 120.576 120.570 0.013 0.000 2.127 138 I HA -0.617 3.561 4.170 0.013 0.000 0.241 138 I C 1.767 177.896 176.117 0.019 0.000 1.075 138 I CA 4.638 65.947 61.300 0.016 0.000 1.334 138 I CB -0.470 37.541 38.000 0.018 0.000 1.040 138 I HN -0.083 7.971 8.210 0.012 0.163 0.405 139 E N -1.713 118.501 120.200 0.023 0.000 2.076 139 E HA -0.063 4.310 4.350 0.038 0.000 0.190 139 E C -0.750 175.860 176.600 0.017 0.000 0.979 139 E CA 4.697 61.115 56.400 0.029 0.000 0.807 139 E CB -2.039 27.684 29.700 0.038 0.000 0.761 139 E HN -0.486 7.887 8.360 0.021 0.000 0.454 140 P HA -0.195 4.227 4.420 0.004 0.000 0.216 140 P C 0.695 177.994 177.300 -0.003 0.000 1.150 140 P CA 2.787 65.890 63.100 0.004 0.000 0.843 140 P CB -0.573 31.130 31.700 0.005 0.000 0.787 141 A N -3.376 119.443 122.820 -0.001 0.000 1.970 141 A HA -0.082 4.234 4.320 -0.007 0.000 0.216 141 A C 1.882 179.454 177.584 -0.019 0.000 1.170 141 A CA 2.471 54.505 52.037 -0.006 0.000 0.645 141 A CB -0.338 18.663 19.000 0.002 0.000 0.816 141 A HN -0.545 7.595 8.150 0.005 0.013 0.447 142 L N -0.939 120.272 121.223 -0.020 0.000 2.012 142 L HA -0.510 3.787 4.340 -0.071 0.000 0.210 142 L C 2.364 179.179 176.870 -0.092 0.000 1.073 142 L CA 3.298 58.104 54.840 -0.056 0.000 0.748 142 L CB -0.581 41.466 42.059 -0.020 0.000 0.891 142 L HN 0.170 8.306 8.230 -0.003 0.092 0.431 143 E N -2.265 117.903 120.200 -0.053 0.000 2.204 143 E HA -0.353 3.952 4.350 -0.076 0.000 0.195 143 E C 3.160 179.731 176.600 -0.048 0.000 0.990 143 E CA 3.268 59.638 56.400 -0.051 0.000 0.821 143 E CB -0.684 29.005 29.700 -0.017 0.000 0.750 143 E HN 0.265 8.610 8.360 -0.024 0.000 0.477 144 Q N -1.108 118.670 119.800 -0.036 0.000 2.250 144 Q HA -0.058 4.268 4.340 -0.024 0.000 0.200 144 Q C 2.660 178.643 176.000 -0.028 0.000 0.941 144 Q CA 2.195 57.982 55.803 -0.026 0.000 0.872 144 Q CB 0.088 28.816 28.738 -0.016 0.000 0.965 144 Q HN -0.510 7.623 8.270 -0.031 0.118 0.480 145 V N 2.051 121.940 119.914 -0.043 0.000 2.343 145 V HA -0.447 3.662 4.120 -0.019 0.000 0.247 145 V C 1.982 178.032 176.094 -0.073 0.000 1.051 145 V CA 4.164 66.435 62.300 -0.049 0.000 1.036 145 V CB -0.737 31.050 31.823 -0.060 0.000 0.654 145 V HN 0.422 8.583 8.190 -0.049 0.000 0.451 146 L N -1.426 119.725 121.223 -0.121 0.000 2.093 146 L HA -0.389 3.859 4.340 -0.154 0.000 0.208 146 L C 2.249 179.079 176.870 -0.065 0.000 1.085 146 L CA 3.161 57.916 54.840 -0.142 0.000 0.755 146 L CB -1.037 40.888 42.059 -0.223 0.000 0.904 146 L HN 0.592 8.634 8.230 -0.134 0.107 0.435 147 A N -0.889 121.905 122.820 -0.043 0.000 1.877 147 A HA -0.446 3.864 4.320 -0.016 0.000 0.216 147 A C 1.504 179.091 177.584 0.005 0.000 1.186 147 A CA 2.884 54.911 52.037 -0.017 0.000 0.620 147 A CB -0.927 18.063 19.000 -0.017 0.000 0.822 147 A HN 0.136 8.076 8.150 -0.052 0.178 0.443 148 A N -1.149 121.682 122.820 0.020 0.000 1.908 148 A HA -0.262 4.254 4.320 0.042 -0.171 0.218 148 A C 2.195 179.876 177.584 0.161 0.000 1.181 148 A CA 2.620 54.703 52.037 0.077 0.000 0.627 148 A CB -0.513 18.550 19.000 0.105 0.000 0.818 148 A HN -0.046 7.993 8.150 0.004 0.112 0.445 149 L N -2.912 118.364 121.223 0.088 0.000 2.012 149 L HA -0.448 3.955 4.340 0.105 0.000 0.210 149 L C 2.623 179.545 176.870 0.087 0.000 1.073 149 L CA 2.902 57.785 54.840 0.072 0.000 0.748 149 L CB -0.320 41.728 42.059 -0.018 0.000 0.891 149 L HN 0.012 8.256 8.230 0.025 0.000 0.431 150 R N -2.446 118.080 120.500 0.043 0.000 2.237 150 R HA -0.308 4.054 4.340 0.037 0.000 0.219 150 R C 2.895 179.212 176.300 0.029 0.000 1.080 150 R CA 3.236 59.355 56.100 0.031 0.000 0.995 150 R CB -0.446 29.861 30.300 0.012 0.000 0.875 150 R HN -0.047 8.167 8.270 0.021 0.069 0.462 151 E N 0.535 120.752 120.200 0.029 0.000 2.204 151 E HA -0.240 4.100 4.350 -0.016 0.000 0.195 151 E C 1.072 177.666 176.600 -0.011 0.000 0.990 151 E CA 2.401 58.795 56.400 -0.010 0.000 0.821 151 E CB -0.239 29.425 29.700 -0.059 0.000 0.750 151 E HN -0.231 8.013 8.360 0.046 0.144 0.477 152 S N -3.270 112.455 115.700 0.042 0.000 2.572 152 S HA 0.124 4.593 4.470 -0.001 0.000 0.228 152 S C 0.340 174.965 174.600 0.042 0.000 0.963 152 S CA -0.748 57.476 58.200 0.040 0.000 0.939 152 S CB 0.554 63.825 63.200 0.119 0.000 0.804 152 S HN -0.563 7.669 8.310 0.099 0.137 0.480 153 G N 0.905 109.729 108.800 0.040 0.000 2.155 153 G HA2 -0.325 3.655 3.960 0.034 0.000 0.257 153 G HA3 -0.325 3.659 3.960 0.040 0.000 0.257 153 G C -0.142 174.797 174.900 0.065 0.000 0.983 153 G CA 0.541 45.667 45.100 0.043 0.000 0.676 153 G HN -0.083 8.025 8.290 0.034 0.202 0.528 154 V N 2.480 122.441 119.914 0.079 0.000 2.381 154 V HA -0.239 3.963 4.120 0.137 0.000 0.257 154 V C -0.671 175.463 176.094 0.066 0.000 1.057 154 V CA -0.046 62.317 62.300 0.106 0.000 1.013 154 V CB -1.546 30.354 31.823 0.129 0.000 1.069 154 V HN -0.562 7.632 8.190 0.075 0.041 0.484 155 E N 7.912 128.148 120.200 0.060 0.000 2.390 155 E HA -0.167 4.203 4.350 0.034 0.000 0.261 155 E C -0.653 175.977 176.600 0.050 0.000 1.076 155 E CA -0.202 56.226 56.400 0.045 0.000 0.905 155 E CB 1.159 30.885 29.700 0.043 0.000 0.984 155 E HN -0.192 8.209 8.360 0.068 0.000 0.427 156 A N 2.869 125.722 122.820 0.056 0.000 2.454 156 A HA 0.280 4.647 4.320 0.080 0.000 0.302 156 A C -1.588 176.112 177.584 0.193 0.000 1.079 156 A CA -1.115 50.979 52.037 0.095 0.000 0.731 156 A CB 2.946 21.969 19.000 0.040 0.000 1.299 156 A HN 0.092 8.275 8.150 0.055 0.000 0.413 157 I N 0.009 120.703 120.570 0.207 0.000 2.362 157 I HA 0.490 4.741 4.170 0.134 0.000 0.289 157 I C -2.030 174.141 176.117 0.090 0.000 0.994 157 I CA -5.137 56.245 61.300 0.137 0.000 1.158 157 I CB 1.088 39.119 38.000 0.052 0.000 1.315 157 I HN 0.457 8.770 8.210 0.172 0.000 0.451 158 P HA 0.272 4.243 4.420 -1.032 -0.170 0.265 158 P C 0.591 177.743 177.300 -0.247 0.000 1.222 158 P CA -0.050 62.779 63.100 -0.451 0.000 0.767 158 P CB -0.197 31.279 31.700 -0.374 0.000 0.801 159 R N 3.571 123.921 120.500 -0.249 0.000 3.984 159 R HA -0.490 3.784 4.340 -0.109 0.000 0.323 159 R C -0.845 175.412 176.300 -0.072 0.000 1.258 159 R CA 1.263 57.284 56.100 -0.131 0.000 0.998 159 R CB -1.975 28.251 30.300 -0.123 0.000 1.389 159 R HN 0.847 8.770 8.270 -0.376 0.121 0.565 160 S N -5.024 110.644 115.700 -0.054 0.000 3.550 160 S HA -0.412 4.044 4.470 -0.023 0.000 0.372 160 S C -1.235 173.343 174.600 -0.038 0.000 0.966 160 S CA 1.029 59.209 58.200 -0.033 0.000 1.229 160 S CB -0.636 62.551 63.200 -0.022 0.000 0.917 160 S HN -0.231 7.931 8.310 -0.063 0.110 0.496 161 D N 0.183 120.554 120.400 -0.048 0.000 2.788 161 D HA 0.350 4.968 4.640 -0.037 0.000 0.247 161 D C -1.963 174.313 176.300 -0.040 0.000 1.236 161 D CA -0.309 53.662 54.000 -0.047 0.000 0.898 161 D CB 1.775 42.535 40.800 -0.066 0.000 1.401 161 D HN -0.394 7.941 8.370 -0.058 0.000 0.549 162 S N 0.000 115.684 115.700 -0.027 0.000 2.498 162 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 162 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 162 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 162 S HN 0.000 8.295 8.310 -0.025 0.000 0.517