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 2d9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFLI LLRKTLEQLQ EKDTGNIFSE PVPLSEVPDY LDHIKKPMDF DATA SEQUENCE FTMKQNLEAY RYLNFDDFEE DFNLIVSNCL KYNAKDTIFY RAAVRLREQG DATA SEQUENCE GAVLRQARRQ AEKMGSGPSS G 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.543 115.163 115.700 0.011 0.000 2.618 2 S HA 0.171 4.646 4.470 0.008 0.000 0.277 2 S C 0.397 175.007 174.600 0.016 0.000 1.138 2 S CA -0.648 57.559 58.200 0.012 0.000 0.844 2 S CB 2.627 65.834 63.200 0.013 0.000 1.127 2 S HN -0.060 8.258 8.310 0.013 0.000 0.474 3 S N 0.554 116.262 115.700 0.015 0.000 2.399 3 S HA -0.167 4.312 4.470 0.015 0.000 0.235 3 S C 0.130 174.746 174.600 0.027 0.000 1.063 3 S CA 1.501 59.711 58.200 0.018 0.000 1.070 3 S CB 0.428 63.637 63.200 0.015 0.000 0.904 3 S HN 0.257 8.573 8.310 0.011 0.000 0.456 4 G N 0.322 109.143 108.800 0.035 0.000 2.841 4 G HA2 -0.166 3.833 3.960 0.065 0.000 0.684 4 G HA3 -0.166 3.828 3.960 0.057 0.000 0.684 4 G C -1.692 173.247 174.900 0.065 0.000 1.273 4 G CA -0.676 44.458 45.100 0.056 0.000 0.811 4 G HN -0.235 8.059 8.290 0.029 0.013 0.631 5 S N 1.447 117.203 115.700 0.094 0.000 2.622 5 S HA 0.288 4.806 4.470 0.080 0.000 0.283 5 S C -0.260 174.419 174.600 0.133 0.000 1.197 5 S CA -0.912 57.347 58.200 0.100 0.000 1.146 5 S CB 0.868 64.115 63.200 0.078 0.000 1.007 5 S HN 0.127 8.507 8.310 0.117 0.000 0.478 6 S N 2.995 118.759 115.700 0.106 0.000 2.517 6 S HA 0.075 4.592 4.470 0.078 0.000 0.228 6 S C 1.791 176.422 174.600 0.051 0.000 1.060 6 S CA 0.532 58.780 58.200 0.081 0.000 0.937 6 S CB 1.025 64.272 63.200 0.077 0.000 0.840 6 S HN 0.112 8.475 8.310 0.089 0.000 0.546 7 G N 2.787 111.623 108.800 0.061 0.000 2.556 7 G HA2 -0.367 3.601 3.960 0.014 0.000 0.220 7 G HA3 -0.367 3.627 3.960 0.057 0.000 0.220 7 G C 1.091 176.021 174.900 0.050 0.000 1.156 7 G CA 1.965 47.092 45.100 0.045 0.000 0.766 7 G HN 0.350 8.679 8.290 0.065 0.000 0.583 8 F N 2.426 122.351 119.950 -0.042 0.000 2.161 8 F HA -0.204 4.298 4.527 -0.041 0.000 0.300 8 F C 1.642 177.377 175.800 -0.108 0.000 1.089 8 F CA 2.024 59.992 58.000 -0.054 0.000 1.282 8 F CB 0.175 39.158 39.000 -0.028 0.000 1.010 8 F HN 0.009 8.450 8.300 0.242 0.005 0.485 9 L N -1.519 119.602 121.223 -0.171 0.000 2.046 9 L HA -0.454 3.614 4.340 -0.453 0.000 0.208 9 L C 2.306 178.983 176.870 -0.322 0.000 1.077 9 L CA 2.945 57.587 54.840 -0.329 0.000 0.747 9 L CB -0.601 41.274 42.059 -0.307 0.000 0.896 9 L HN -0.046 8.071 8.230 0.019 0.124 0.432 10 I N -1.251 119.196 120.570 -0.204 0.000 2.179 10 I HA -0.535 3.548 4.170 -0.145 0.000 0.242 10 I C 1.869 177.859 176.117 -0.212 0.000 1.088 10 I CA 4.211 65.414 61.300 -0.162 0.000 1.357 10 I CB -0.652 37.295 38.000 -0.089 0.000 1.051 10 I HN -0.458 7.667 8.210 -0.141 0.000 0.409 11 L N -0.673 120.407 121.223 -0.239 0.000 2.043 11 L HA -0.402 3.841 4.340 -0.163 0.000 0.212 11 L C 1.543 178.177 176.870 -0.393 0.000 1.075 11 L CA 3.662 58.353 54.840 -0.249 0.000 0.752 11 L CB -0.491 41.446 42.059 -0.202 0.000 0.891 11 L HN -0.437 7.668 8.230 -0.209 0.000 0.432 12 L N -2.466 118.367 121.223 -0.649 0.000 1.976 12 L HA -0.527 3.033 4.340 -1.300 0.000 0.209 12 L C 2.012 178.558 176.870 -0.539 0.000 1.071 12 L CA 3.397 57.651 54.840 -0.976 0.000 0.746 12 L CB -0.794 40.573 42.059 -1.155 0.000 0.890 12 L HN -0.610 7.200 8.230 -0.689 0.006 0.432 13 R N -2.004 118.307 120.500 -0.315 0.000 2.103 13 R HA -0.436 3.868 4.340 -0.060 0.000 0.242 13 R C 2.716 178.957 176.300 -0.097 0.000 1.142 13 R CA 3.659 59.678 56.100 -0.134 0.000 0.960 13 R CB -0.465 29.771 30.300 -0.107 0.000 0.858 13 R HN -0.184 7.877 8.270 -0.348 0.000 0.439 14 K N -1.168 119.154 120.400 -0.130 0.000 2.103 14 K HA -0.123 4.372 4.320 -0.058 -0.210 0.204 14 K C 2.026 178.586 176.600 -0.066 0.000 1.052 14 K CA 2.635 58.872 56.287 -0.084 0.000 0.945 14 K CB -0.388 32.061 32.500 -0.084 0.000 0.722 14 K HN 0.008 8.142 8.250 -0.177 0.010 0.443 15 T N 3.038 117.527 114.554 -0.108 0.000 2.668 15 T HA -0.385 3.955 4.350 -0.017 0.000 0.262 15 T C 1.561 176.303 174.700 0.070 0.000 1.045 15 T CA 5.400 67.476 62.100 -0.039 0.000 1.152 15 T CB 0.023 68.824 68.868 -0.112 0.000 0.864 15 T HN -0.292 7.736 8.240 -0.200 0.092 0.419 16 L N 0.846 122.179 121.223 0.183 0.000 2.034 16 L HA -0.453 4.108 4.340 0.367 0.000 0.217 16 L C 1.036 177.946 176.870 0.066 0.000 1.077 16 L CA 3.619 58.618 54.840 0.265 0.000 0.769 16 L CB -0.402 41.839 42.059 0.303 0.000 0.890 16 L HN 0.187 8.478 8.230 0.102 0.000 0.435 17 E N -2.788 117.420 120.200 0.013 0.000 2.038 17 E HA -0.469 3.836 4.350 -0.075 0.000 0.195 17 E C 2.487 179.056 176.600 -0.052 0.000 1.000 17 E CA 3.068 59.444 56.400 -0.041 0.000 0.803 17 E CB -0.659 29.024 29.700 -0.029 0.000 0.750 17 E HN -0.608 7.759 8.360 0.020 0.005 0.448 18 Q N -1.251 118.537 119.800 -0.019 0.000 2.096 18 Q HA -0.346 3.984 4.340 -0.017 0.000 0.208 18 Q C 2.796 178.789 176.000 -0.012 0.000 0.993 18 Q CA 2.802 58.598 55.803 -0.013 0.000 0.862 18 Q CB -0.273 28.466 28.738 0.001 0.000 0.915 18 Q HN -0.438 7.754 8.270 -0.008 0.073 0.416 19 L N -2.108 119.119 121.223 0.007 0.000 2.012 19 L HA -0.468 3.927 4.340 0.093 0.000 0.210 19 L C 2.258 179.089 176.870 -0.066 0.000 1.073 19 L CA 2.936 57.817 54.840 0.068 0.000 0.748 19 L CB -0.482 41.736 42.059 0.266 0.000 0.891 19 L HN -0.600 7.642 8.230 0.026 0.004 0.431 20 Q N -1.950 117.650 119.800 -0.334 0.000 2.112 20 Q HA -0.405 3.464 4.340 -0.785 0.000 0.206 20 Q C 3.128 179.034 176.000 -0.156 0.000 0.987 20 Q CA 2.933 58.460 55.803 -0.460 0.000 0.858 20 Q CB -0.367 28.122 28.738 -0.415 0.000 0.905 20 Q HN -0.536 7.482 8.270 -0.290 0.077 0.420 21 E N -2.131 118.019 120.200 -0.083 0.000 2.114 21 E HA -0.323 4.012 4.350 -0.026 0.000 0.199 21 E C 1.293 177.901 176.600 0.014 0.000 1.008 21 E CA 2.523 58.908 56.400 -0.025 0.000 0.810 21 E CB -0.611 29.081 29.700 -0.012 0.000 0.739 21 E HN -0.521 7.694 8.360 -0.091 0.090 0.456 22 K N -5.050 115.373 120.400 0.037 0.000 2.057 22 K HA -0.183 4.178 4.320 0.069 0.000 0.207 22 K C 0.863 177.532 176.600 0.115 0.000 1.049 22 K CA 0.493 56.829 56.287 0.082 0.000 0.931 22 K CB -0.192 32.377 32.500 0.115 0.000 0.714 22 K HN -0.648 7.516 8.250 0.027 0.102 0.440 23 D N -0.752 119.728 120.400 0.133 0.000 2.416 23 D HA -0.033 4.762 4.640 0.257 0.000 0.240 23 D C 0.305 176.682 176.300 0.129 0.000 1.250 23 D CA -0.332 53.792 54.000 0.207 0.000 0.967 23 D CB -0.817 40.184 40.800 0.335 0.000 1.059 23 D HN -0.500 7.830 8.370 0.089 0.094 0.512 24 T N 1.579 116.202 114.554 0.117 0.000 3.043 24 T HA -0.009 4.376 4.350 0.057 0.000 0.263 24 T C 1.368 176.117 174.700 0.081 0.000 1.094 24 T CA 1.208 63.355 62.100 0.078 0.000 1.127 24 T CB 0.425 69.333 68.868 0.066 0.000 0.905 24 T HN -0.272 8.048 8.240 0.133 0.000 0.490 25 G N -0.452 108.415 108.800 0.111 0.000 2.683 25 G HA2 0.056 4.057 3.960 0.068 0.000 0.213 25 G HA3 0.056 4.076 3.960 0.101 0.000 0.213 25 G C -1.196 173.753 174.900 0.083 0.000 1.142 25 G CA -0.458 44.697 45.100 0.092 0.000 0.793 25 G HN -0.216 8.223 8.290 0.147 -0.061 0.534 26 N N -2.878 115.894 118.700 0.122 0.000 2.754 26 N HA -0.428 4.585 4.740 0.177 -0.167 0.248 26 N C -0.253 175.296 175.510 0.065 0.000 1.093 26 N CA 0.595 53.716 53.050 0.118 0.000 0.699 26 N CB -2.966 35.557 38.487 0.061 0.000 1.016 26 N HN -0.534 8.063 8.380 0.158 -0.122 0.552 27 I N -3.978 116.600 120.570 0.013 0.000 2.439 27 I HA -0.349 3.690 4.170 -0.218 0.000 0.251 27 I C -0.427 175.412 176.117 -0.463 0.000 1.139 27 I CA 2.647 63.767 61.300 -0.301 0.000 1.438 27 I CB 0.045 37.748 38.000 -0.496 0.000 1.085 27 I HN -0.821 7.704 8.210 0.121 -0.242 0.427 28 F N -5.831 114.184 119.950 0.108 0.000 2.731 28 F HA 0.236 4.744 4.527 -0.032 0.000 0.298 28 F C 1.659 177.611 175.800 0.253 0.000 1.106 28 F CA -0.724 57.327 58.000 0.084 0.000 1.329 28 F CB 0.417 39.398 39.000 -0.032 0.000 1.100 28 F HN -0.864 7.871 8.300 0.377 -0.209 0.592 29 S N -0.404 115.581 115.700 0.475 0.000 2.420 29 S HA -0.279 4.502 4.470 0.519 0.000 0.237 29 S C -0.211 174.541 174.600 0.254 0.000 1.023 29 S CA 2.927 61.348 58.200 0.368 0.000 0.991 29 S CB 0.129 63.434 63.200 0.175 0.000 0.792 29 S HN -0.434 8.139 8.310 0.402 -0.022 0.488 30 E N -2.787 117.486 120.200 0.122 0.000 2.277 30 E HA 0.369 4.738 4.350 0.031 0.000 0.266 30 E C -2.548 174.038 176.600 -0.022 0.000 0.901 30 E CA -3.666 52.737 56.400 0.005 0.000 0.782 30 E CB 1.402 31.040 29.700 -0.104 0.000 1.228 30 E HN -0.445 7.933 8.360 0.088 0.034 0.424 31 P HA -0.010 4.409 4.420 -0.001 0.000 0.271 31 P C -0.881 176.306 177.300 -0.189 0.000 1.216 31 P CA -0.226 62.847 63.100 -0.045 0.000 0.771 31 P CB 0.474 32.197 31.700 0.039 0.000 0.864 32 V N 3.922 123.653 119.914 -0.306 0.000 2.599 32 V HA -0.055 3.825 4.120 -0.399 0.000 0.300 32 V C -0.875 174.964 176.094 -0.426 0.000 1.034 32 V CA -0.861 61.157 62.300 -0.470 0.000 1.115 32 V CB -0.377 30.982 31.823 -0.773 0.000 0.934 32 V HN 0.101 8.128 8.190 -0.272 0.000 0.485 33 P HA 0.130 4.447 4.420 -0.172 0.000 0.271 33 P C 0.033 177.214 177.300 -0.199 0.000 1.216 33 P CA -0.608 62.367 63.100 -0.208 0.000 0.776 33 P CB 1.075 32.683 31.700 -0.153 0.000 0.881 34 L N 2.630 123.782 121.223 -0.119 0.000 2.270 34 L HA -0.071 4.375 4.340 -0.066 -0.145 0.210 34 L C 2.001 178.856 176.870 -0.026 0.000 1.104 34 L CA 1.621 56.428 54.840 -0.055 0.000 0.804 34 L CB -0.014 42.043 42.059 -0.003 0.000 0.937 34 L HN -0.029 8.143 8.230 -0.096 0.000 0.450 35 S N -0.462 115.217 115.700 -0.035 0.000 2.387 35 S HA -0.271 4.195 4.470 -0.007 0.000 0.230 35 S C 1.228 175.822 174.600 -0.010 0.000 1.035 35 S CA 2.436 60.625 58.200 -0.019 0.000 1.014 35 S CB 0.023 63.208 63.200 -0.026 0.000 0.836 35 S HN -0.403 7.876 8.310 -0.051 0.000 0.466 36 E N -1.962 118.224 120.200 -0.023 0.000 2.276 36 E HA -0.017 4.338 4.350 0.007 0.000 0.193 36 E C -0.728 175.887 176.600 0.025 0.000 0.983 36 E CA 0.737 57.135 56.400 -0.004 0.000 0.861 36 E CB 0.745 30.434 29.700 -0.018 0.000 0.817 36 E HN -0.137 8.179 8.360 -0.049 0.014 0.485 37 V N -0.418 119.505 119.914 0.014 0.000 2.266 37 V HA 0.391 4.588 4.120 0.128 0.000 0.266 37 V C -1.453 174.700 176.094 0.099 0.000 1.036 37 V CA -4.119 58.229 62.300 0.080 0.000 0.828 37 V CB -0.828 31.029 31.823 0.056 0.000 1.081 37 V HN -0.726 7.342 8.190 -0.028 0.105 0.449 38 P HA 0.023 4.486 4.420 0.072 0.000 0.223 38 P C -0.247 177.125 177.300 0.120 0.000 1.151 38 P CA 1.552 64.706 63.100 0.091 0.000 0.787 38 P CB 0.623 32.366 31.700 0.072 0.000 0.788 39 D N -3.557 116.948 120.400 0.175 0.000 2.525 39 D HA 0.199 5.151 4.640 0.143 -0.226 0.229 39 D C 0.218 176.654 176.300 0.227 0.000 1.202 39 D CA -0.894 53.231 54.000 0.208 0.000 0.828 39 D CB -0.269 40.694 40.800 0.272 0.000 1.008 39 D HN 0.128 8.577 8.370 0.198 0.040 0.493 40 Y N 2.188 122.474 120.300 -0.023 0.000 2.049 40 Y HA -0.443 3.766 4.550 -0.568 0.000 0.277 40 Y C 0.515 176.281 175.900 -0.224 0.000 1.143 40 Y CA 3.483 61.428 58.100 -0.258 0.000 1.115 40 Y CB -0.057 38.283 38.460 -0.199 0.000 0.975 40 Y HN -0.726 7.609 8.280 0.228 0.082 0.487 41 L N -4.923 116.144 121.223 -0.261 0.000 2.083 41 L HA -0.275 3.880 4.340 -0.544 -0.141 0.209 41 L C 1.301 178.065 176.870 -0.176 0.000 1.083 41 L CA 2.178 56.832 54.840 -0.311 0.000 0.752 41 L CB -0.534 41.439 42.059 -0.143 0.000 0.899 41 L HN -0.218 8.003 8.230 -0.015 0.000 0.433 42 D N -4.037 116.325 120.400 -0.064 0.000 2.292 42 D HA -0.292 4.300 4.640 -0.080 0.000 0.205 42 D C 0.658 176.866 176.300 -0.153 0.000 0.994 42 D CA 2.597 56.561 54.000 -0.060 0.000 0.897 42 D CB -0.068 40.749 40.800 0.027 0.000 0.907 42 D HN 0.004 8.349 8.370 -0.019 0.013 0.467 43 H N -5.476 113.558 119.070 -0.060 0.000 2.927 43 H HA 0.116 4.697 4.556 0.041 0.000 0.255 43 H C -0.346 174.911 175.328 -0.118 0.000 0.974 43 H CA 0.718 56.770 56.048 0.007 0.000 1.199 43 H CB 3.401 33.334 29.762 0.285 0.000 1.447 43 H HN -0.670 7.440 8.280 0.003 0.171 0.467 44 I N 0.039 120.481 120.570 -0.213 0.000 2.339 44 I HA 0.034 4.101 4.170 -0.173 0.000 0.290 44 I C -0.214 175.756 176.117 -0.246 0.000 0.994 44 I CA -2.917 58.201 61.300 -0.302 0.000 1.191 44 I CB -0.305 37.312 38.000 -0.639 0.000 1.343 44 I HN -0.393 7.517 8.210 -0.310 0.114 0.458 45 K N 7.290 127.601 120.400 -0.149 0.000 2.137 45 K HA -0.107 4.147 4.320 -0.110 0.000 0.202 45 K C 0.032 176.570 176.600 -0.105 0.000 1.052 45 K CA 1.713 57.935 56.287 -0.109 0.000 0.961 45 K CB 0.450 32.908 32.500 -0.070 0.000 0.741 45 K HN 0.394 8.572 8.250 -0.119 0.000 0.452 46 K N -0.048 120.287 120.400 -0.108 0.000 2.646 46 K HA 0.360 4.639 4.320 -0.068 0.000 0.210 46 K C -2.627 173.917 176.600 -0.092 0.000 1.020 46 K CA -3.015 53.224 56.287 -0.080 0.000 1.040 46 K CB 0.976 33.445 32.500 -0.051 0.000 1.253 46 K HN -0.469 7.712 8.250 -0.115 0.000 0.532 47 P HA -0.012 4.363 4.420 -0.075 0.000 0.270 47 P C -1.798 175.515 177.300 0.022 0.000 1.242 47 P CA 0.037 63.111 63.100 -0.043 0.000 0.768 47 P CB 0.198 31.914 31.700 0.028 0.000 0.820 48 M N 4.696 124.295 119.600 -0.002 0.000 2.535 48 M HA 0.238 4.721 4.480 0.005 0.000 0.314 48 M C -2.514 173.762 176.300 -0.039 0.000 1.153 48 M CA -1.508 53.775 55.300 -0.028 0.000 0.924 48 M CB 3.613 36.159 32.600 -0.090 0.000 1.710 48 M HN 0.012 8.291 8.290 -0.017 0.000 0.451 49 D N 1.207 121.591 120.400 -0.027 0.000 2.626 49 D HA 0.158 4.723 4.640 -0.124 0.000 0.278 49 D C -1.184 175.122 176.300 0.011 0.000 1.211 49 D CA -0.741 53.249 54.000 -0.017 0.000 0.903 49 D CB 2.595 43.467 40.800 0.120 0.000 1.408 49 D HN -0.291 8.075 8.370 -0.006 0.000 0.454 50 F N -0.764 119.254 119.950 0.114 0.000 2.171 50 F HA -0.250 4.309 4.527 0.053 0.000 0.300 50 F C 1.614 177.492 175.800 0.131 0.000 1.090 50 F CA 3.328 61.392 58.000 0.106 0.000 1.293 50 F CB 0.104 39.187 39.000 0.139 0.000 1.013 50 F HN -0.024 8.351 8.300 0.125 0.000 0.486 51 F N -2.657 117.428 119.950 0.225 0.000 2.163 51 F HA -0.312 4.299 4.527 0.140 0.000 0.297 51 F C 1.041 176.906 175.800 0.107 0.000 1.094 51 F CA 3.455 61.538 58.000 0.138 0.000 1.290 51 F CB 0.053 39.108 39.000 0.092 0.000 1.017 51 F HN -0.277 8.305 8.300 0.490 0.012 0.483 52 T N 2.700 117.190 114.554 -0.107 0.000 2.643 52 T HA -0.427 3.605 4.350 -0.529 0.000 0.264 52 T C 1.595 176.211 174.700 -0.140 0.000 1.045 52 T CA 5.314 67.279 62.100 -0.226 0.000 1.155 52 T CB -0.084 68.792 68.868 0.014 0.000 0.863 52 T HN -0.612 7.971 8.240 0.223 -0.210 0.420 53 M N -0.331 119.265 119.600 -0.006 0.000 2.144 53 M HA -0.338 4.256 4.480 0.189 0.000 0.260 53 M C 1.658 178.045 176.300 0.145 0.000 1.067 53 M CA 3.616 58.974 55.300 0.096 0.000 1.095 53 M CB -0.528 32.071 32.600 -0.003 0.000 1.365 53 M HN 0.107 8.403 8.290 0.010 0.000 0.406 54 K N -0.616 119.812 120.400 0.047 0.000 2.009 54 K HA -0.416 3.984 4.320 0.133 0.000 0.210 54 K C 2.397 178.977 176.600 -0.034 0.000 1.049 54 K CA 2.882 59.194 56.287 0.042 0.000 0.929 54 K CB -0.648 31.860 32.500 0.013 0.000 0.714 54 K HN -0.628 7.619 8.250 0.020 0.015 0.440 55 Q N -1.714 117.973 119.800 -0.188 0.000 2.045 55 Q HA -0.396 3.862 4.340 -0.136 0.000 0.206 55 Q C 2.713 178.644 176.000 -0.114 0.000 0.991 55 Q CA 3.110 58.804 55.803 -0.182 0.000 0.851 55 Q CB -0.582 27.975 28.738 -0.301 0.000 0.911 55 Q HN -0.471 7.598 8.270 -0.334 0.000 0.418 56 N N -0.217 118.403 118.700 -0.132 0.000 2.104 56 N HA -0.327 4.281 4.740 -0.220 0.000 0.190 56 N C 2.361 177.664 175.510 -0.345 0.000 1.024 56 N CA 2.682 55.575 53.050 -0.261 0.000 0.853 56 N CB -0.548 37.729 38.487 -0.350 0.000 1.008 56 N HN -0.570 7.741 8.380 -0.114 0.000 0.424 57 L N 0.502 121.658 121.223 -0.111 0.000 2.046 57 L HA -0.275 4.063 4.340 -0.002 0.000 0.208 57 L C 2.195 179.054 176.870 -0.019 0.000 1.077 57 L CA 3.498 58.371 54.840 0.056 0.000 0.747 57 L CB 0.017 42.272 42.059 0.327 0.000 0.896 57 L HN 0.054 8.238 8.230 0.064 0.085 0.432 58 E N -0.578 119.627 120.200 0.008 0.000 2.338 58 E HA -0.222 4.156 4.350 0.045 0.000 0.197 58 E C 0.615 177.308 176.600 0.155 0.000 1.007 58 E CA 2.385 58.818 56.400 0.055 0.000 0.849 58 E CB -0.345 29.379 29.700 0.040 0.000 0.774 58 E HN 0.247 8.534 8.360 0.005 0.076 0.506 59 A N -3.154 119.716 122.820 0.084 0.000 2.337 59 A HA 0.021 4.419 4.320 0.130 0.000 0.227 59 A C -0.775 176.947 177.584 0.231 0.000 1.259 59 A CA -0.460 51.644 52.037 0.110 0.000 0.870 59 A CB -0.039 18.954 19.000 -0.012 0.000 0.927 59 A HN -0.806 7.152 8.150 -0.013 0.185 0.497 60 Y N -4.563 115.696 120.300 -0.068 0.000 3.477 60 Y HA -0.423 4.134 4.550 0.010 0.000 0.216 60 Y C 0.209 176.067 175.900 -0.070 0.000 1.296 60 Y CA 0.967 59.049 58.100 -0.030 0.000 1.535 60 Y CB -3.327 35.132 38.460 -0.002 0.000 1.482 60 Y HN -0.438 7.764 8.280 0.187 0.191 0.597 61 R N -4.293 116.135 120.500 -0.120 0.000 2.210 61 R HA -0.097 4.192 4.340 -0.086 0.000 0.203 61 R C -0.571 175.621 176.300 -0.180 0.000 1.010 61 R CA 1.419 57.373 56.100 -0.243 0.000 1.008 61 R CB 1.295 31.301 30.300 -0.490 0.000 0.923 61 R HN -0.596 7.544 8.270 -0.216 0.000 0.469 62 Y N -2.551 117.827 120.300 0.130 0.000 2.417 62 Y HA 0.129 4.782 4.550 0.173 0.000 0.336 62 Y C -0.493 175.599 175.900 0.321 0.000 0.961 62 Y CA -1.388 56.828 58.100 0.194 0.000 1.215 62 Y CB -0.800 37.789 38.460 0.215 0.000 1.120 62 Y HN -0.281 7.900 8.280 -0.166 0.000 0.499 63 L N 1.674 123.138 121.223 0.403 0.000 2.537 63 L HA 0.102 4.676 4.340 0.391 0.000 0.224 63 L C -0.873 175.845 176.870 -0.254 0.000 1.065 63 L CA -0.118 54.849 54.840 0.212 0.000 0.860 63 L CB 0.755 42.843 42.059 0.049 0.000 1.086 63 L HN 0.186 8.609 8.230 0.321 0.000 0.482 64 N N -2.450 116.291 118.700 0.069 0.000 2.354 64 N HA 0.161 4.662 4.740 -0.398 0.000 0.287 64 N C -0.566 175.196 175.510 0.420 0.000 1.016 64 N CA -1.445 51.613 53.050 0.013 0.000 0.871 64 N CB 2.365 40.864 38.487 0.020 0.000 1.299 64 N HN -0.696 7.829 8.380 0.241 0.000 0.482 65 F N 5.515 125.733 119.950 0.446 0.000 2.053 65 F HA -0.611 4.169 4.527 0.423 0.000 0.295 65 F C 1.006 176.948 175.800 0.238 0.000 1.102 65 F CA 5.040 63.268 58.000 0.379 0.000 1.225 65 F CB 0.117 39.269 39.000 0.253 0.000 0.961 65 F HN 0.693 9.350 8.300 0.594 0.000 0.495 66 D N -3.012 117.628 120.400 0.399 0.000 2.192 66 D HA -0.474 4.328 4.640 0.270 0.000 0.189 66 D C 2.353 178.722 176.300 0.116 0.000 1.007 66 D CA 3.945 58.084 54.000 0.233 0.000 0.859 66 D CB -0.426 40.469 40.800 0.159 0.000 0.936 66 D HN 0.117 8.739 8.370 0.408 -0.006 0.447 67 D N -0.769 119.705 120.400 0.123 0.000 2.084 67 D HA -0.275 4.397 4.640 0.053 0.000 0.194 67 D C 1.987 178.171 176.300 -0.194 0.000 0.990 67 D CA 3.215 57.255 54.000 0.066 0.000 0.826 67 D CB -0.321 40.620 40.800 0.235 0.000 0.971 67 D HN -0.166 8.224 8.370 0.181 0.088 0.453 68 F N 0.386 120.078 119.950 -0.429 0.000 2.250 68 F HA -0.231 3.564 4.527 -1.477 -0.155 0.301 68 F C 1.803 177.248 175.800 -0.592 0.000 1.077 68 F CA 2.534 60.050 58.000 -0.808 0.000 1.348 68 F CB 0.531 39.127 39.000 -0.673 0.000 1.040 68 F HN -0.792 7.508 8.300 0.090 0.054 0.509 69 E N -0.064 119.925 120.200 -0.351 0.000 2.122 69 E HA -0.433 3.690 4.350 -0.379 0.000 0.190 69 E C 1.420 177.926 176.600 -0.155 0.000 0.977 69 E CA 2.903 59.154 56.400 -0.247 0.000 0.820 69 E CB -0.062 29.648 29.700 0.017 0.000 0.770 69 E HN 0.367 8.482 8.360 -0.175 0.140 0.462 70 E N 0.519 120.641 120.200 -0.130 0.000 2.033 70 E HA -0.472 3.859 4.350 -0.032 0.000 0.199 70 E C 1.940 178.462 176.600 -0.130 0.000 1.011 70 E CA 3.621 59.972 56.400 -0.082 0.000 0.815 70 E CB -0.065 29.606 29.700 -0.048 0.000 0.755 70 E HN -0.235 7.963 8.360 -0.120 0.089 0.451 71 D N -1.448 118.815 120.400 -0.227 0.000 2.160 71 D HA -0.372 4.183 4.640 -0.141 0.000 0.189 71 D C 2.021 178.181 176.300 -0.233 0.000 1.003 71 D CA 3.390 57.254 54.000 -0.226 0.000 0.846 71 D CB -0.493 40.111 40.800 -0.326 0.000 0.949 71 D HN -0.687 7.502 8.370 -0.302 0.000 0.446 72 F N 0.996 120.682 119.950 -0.439 0.000 2.043 72 F HA -0.526 3.719 4.527 -0.471 0.000 0.297 72 F C 1.318 176.932 175.800 -0.310 0.000 1.121 72 F CA 3.333 61.084 58.000 -0.414 0.000 1.199 72 F CB 0.090 38.845 39.000 -0.409 0.000 0.968 72 F HN -0.938 7.183 8.300 -0.298 0.000 0.478 73 N N -0.904 117.782 118.700 -0.023 0.000 2.073 73 N HA -0.471 4.228 4.740 -0.068 0.000 0.199 73 N C 2.489 177.839 175.510 -0.265 0.000 1.023 73 N CA 3.272 56.261 53.050 -0.102 0.000 0.880 73 N CB -0.436 38.054 38.487 0.006 0.000 1.052 73 N HN -0.436 8.045 8.380 0.168 0.000 0.449 74 L N -0.643 120.451 121.223 -0.214 0.000 1.971 74 L HA -0.425 3.829 4.340 -0.144 0.000 0.215 74 L C 2.053 178.769 176.870 -0.257 0.000 1.072 74 L CA 3.252 57.979 54.840 -0.189 0.000 0.758 74 L CB -0.262 41.715 42.059 -0.138 0.000 0.889 74 L HN -0.448 7.684 8.230 -0.170 -0.004 0.433 75 I N -3.735 116.616 120.570 -0.364 0.000 2.227 75 I HA -0.431 3.824 4.170 -0.228 -0.222 0.250 75 I C 1.578 177.453 176.117 -0.404 0.000 1.087 75 I CA 3.221 64.274 61.300 -0.411 0.000 1.352 75 I CB -0.423 37.150 38.000 -0.713 0.000 1.043 75 I HN -0.459 7.525 8.210 -0.375 0.000 0.425 76 V N -2.250 117.337 119.914 -0.546 0.000 2.500 76 V HA -0.237 3.635 4.120 -0.412 0.000 0.243 76 V C 1.607 177.561 176.094 -0.234 0.000 1.039 76 V CA 2.108 64.146 62.300 -0.436 0.000 1.053 76 V CB 0.194 31.706 31.823 -0.517 0.000 0.695 76 V HN -0.527 7.152 8.190 -0.648 0.123 0.463 77 S N 1.850 117.430 115.700 -0.201 0.000 2.363 77 S HA -0.437 3.966 4.470 -0.113 0.000 0.218 77 S C 1.609 176.173 174.600 -0.061 0.000 1.035 77 S CA 4.585 62.716 58.200 -0.116 0.000 1.043 77 S CB -0.443 62.702 63.200 -0.093 0.000 0.986 77 S HN 0.500 8.594 8.310 -0.248 0.067 0.423 78 N N 0.799 119.466 118.700 -0.055 0.000 2.242 78 N HA -0.363 4.375 4.740 -0.003 0.000 0.191 78 N C 1.684 177.242 175.510 0.079 0.000 1.005 78 N CA 2.883 55.927 53.050 -0.010 0.000 0.877 78 N CB -0.962 37.495 38.487 -0.050 0.000 0.983 78 N HN -0.018 8.308 8.380 -0.090 0.000 0.439 79 C N -1.549 117.790 119.300 0.066 0.000 2.492 79 C HA -0.137 4.466 4.460 0.237 0.000 0.279 79 C C 1.079 176.114 174.990 0.075 0.000 1.335 79 C CA 2.527 61.634 59.018 0.148 0.000 1.734 79 C CB -0.590 27.280 27.740 0.216 0.000 2.027 79 C HN -0.444 7.626 8.230 -0.006 0.157 0.496 80 L N -2.319 118.853 121.223 -0.085 0.000 2.492 80 L HA -0.142 3.914 4.340 -0.475 0.000 0.223 80 L C 1.077 177.951 176.870 0.007 0.000 1.132 80 L CA 1.792 56.485 54.840 -0.245 0.000 0.850 80 L CB -0.181 41.655 42.059 -0.372 0.000 0.966 80 L HN 0.137 8.111 8.230 -0.091 0.202 0.454 81 K N -2.228 118.213 120.400 0.069 0.000 2.352 81 K HA -0.114 4.269 4.320 0.104 0.000 0.194 81 K C 0.187 176.896 176.600 0.182 0.000 1.038 81 K CA 1.606 57.962 56.287 0.115 0.000 1.023 81 K CB 0.851 33.404 32.500 0.090 0.000 0.840 81 K HN 0.134 8.262 8.250 0.060 0.158 0.519 82 Y N -1.546 118.784 120.300 0.050 0.000 2.396 82 Y HA 0.003 4.514 4.550 -0.065 0.000 0.292 82 Y C -0.289 175.640 175.900 0.048 0.000 1.128 82 Y CA 1.324 59.434 58.100 0.016 0.000 1.194 82 Y CB 1.697 40.193 38.460 0.061 0.000 1.124 82 Y HN -0.792 7.544 8.280 0.266 0.104 0.543 83 N N -1.223 117.587 118.700 0.184 0.000 2.483 83 N HA 0.175 4.912 4.740 -0.005 0.000 0.285 83 N C -2.079 173.627 175.510 0.326 0.000 1.210 83 N CA -0.787 52.368 53.050 0.174 0.000 0.931 83 N CB 2.766 41.437 38.487 0.308 0.000 1.220 83 N HN -0.478 8.069 8.380 0.277 0.000 0.542 84 A N -2.017 120.912 122.820 0.182 0.000 2.350 84 A HA 0.371 4.762 4.320 0.119 0.000 0.318 84 A C 0.430 177.651 177.584 -0.605 0.000 1.132 84 A CA -2.092 49.911 52.037 -0.056 0.000 0.811 84 A CB 2.871 21.790 19.000 -0.135 0.000 1.313 84 A HN 0.094 8.285 8.150 0.068 0.000 0.454 85 K N 0.292 119.803 120.400 -1.483 0.000 2.077 85 K HA -0.484 2.686 4.320 -1.917 0.000 0.213 85 K C 1.366 177.689 176.600 -0.462 0.000 1.051 85 K CA 4.021 59.539 56.287 -1.281 0.000 0.929 85 K CB -0.512 31.527 32.500 -0.768 0.000 0.715 85 K HN 0.348 7.832 8.250 -1.277 0.000 0.451 86 D N -4.359 115.847 120.400 -0.323 0.000 2.192 86 D HA -0.272 4.270 4.640 -0.163 0.000 0.189 86 D C 1.038 177.238 176.300 -0.167 0.000 1.007 86 D CA 2.404 56.289 54.000 -0.191 0.000 0.859 86 D CB -0.350 40.358 40.800 -0.154 0.000 0.936 86 D HN 0.059 8.222 8.370 -0.347 -0.001 0.447 87 T N -2.739 111.715 114.554 -0.167 0.000 2.663 87 T HA -0.162 4.043 4.350 -0.241 0.000 0.325 87 T C 1.317 175.894 174.700 -0.205 0.000 1.059 87 T CA 0.799 62.775 62.100 -0.207 0.000 1.039 87 T CB 1.160 69.920 68.868 -0.181 0.000 0.996 87 T HN -0.449 7.697 8.240 -0.165 -0.005 0.539 88 I N 0.645 120.964 120.570 -0.419 0.000 2.368 88 I HA -0.217 3.878 4.170 -0.125 0.000 0.238 88 I C 1.487 177.538 176.117 -0.109 0.000 1.076 88 I CA 3.235 64.361 61.300 -0.290 0.000 1.397 88 I CB -0.054 37.725 38.000 -0.369 0.000 1.141 88 I HN 0.081 7.862 8.210 -0.714 0.000 0.430 89 F N -3.460 116.510 119.950 0.032 0.000 2.204 89 F HA -0.428 4.014 4.527 -0.142 0.000 0.301 89 F C 1.769 177.676 175.800 0.178 0.000 1.058 89 F CA 1.921 59.911 58.000 -0.016 0.000 1.313 89 F CB -2.271 36.671 39.000 -0.097 0.000 1.051 89 F HN 0.011 7.396 8.300 -1.526 0.000 0.505 90 Y N 0.489 120.885 120.300 0.160 0.000 2.092 90 Y HA -0.468 4.199 4.550 0.196 0.000 0.282 90 Y C 1.327 177.311 175.900 0.140 0.000 1.126 90 Y CA 4.283 62.470 58.100 0.144 0.000 1.111 90 Y CB -0.033 38.459 38.460 0.055 0.000 0.987 90 Y HN -0.715 7.648 8.280 0.237 0.059 0.489 91 R N -1.606 119.154 120.500 0.434 0.000 2.159 91 R HA -0.452 4.103 4.340 0.359 0.000 0.237 91 R C 2.394 178.837 176.300 0.237 0.000 1.131 91 R CA 3.192 59.471 56.100 0.299 0.000 0.982 91 R CB -0.470 29.934 30.300 0.172 0.000 0.868 91 R HN -0.267 8.214 8.270 0.351 0.000 0.453 92 A N -2.141 120.853 122.820 0.290 0.000 1.968 92 A HA -0.242 4.247 4.320 0.283 0.000 0.217 92 A C 1.252 179.075 177.584 0.398 0.000 1.169 92 A CA 2.701 54.965 52.037 0.378 0.000 0.638 92 A CB -0.578 18.695 19.000 0.455 0.000 0.812 92 A HN -0.091 8.206 8.150 0.291 0.028 0.446 93 A N -1.290 121.766 122.820 0.394 0.000 1.968 93 A HA -0.169 3.876 4.320 -0.459 0.000 0.217 93 A C 1.946 179.471 177.584 -0.098 0.000 1.169 93 A CA 2.607 54.629 52.037 -0.026 0.000 0.638 93 A CB -0.715 18.287 19.000 0.004 0.000 0.812 93 A HN -0.497 7.811 8.150 0.435 0.103 0.446 94 V N -0.380 119.529 119.914 -0.009 0.000 2.343 94 V HA -0.592 3.502 4.120 -0.043 0.000 0.247 94 V C 1.567 177.687 176.094 0.043 0.000 1.051 94 V CA 4.795 67.100 62.300 0.007 0.000 1.036 94 V CB -0.322 31.552 31.823 0.086 0.000 0.654 94 V HN -0.238 7.984 8.190 0.053 0.000 0.451 95 R N -0.407 120.138 120.500 0.075 0.000 2.081 95 R HA -0.303 4.085 4.340 0.079 0.000 0.235 95 R C 2.080 178.431 176.300 0.085 0.000 1.131 95 R CA 3.504 59.655 56.100 0.085 0.000 0.960 95 R CB -0.296 30.069 30.300 0.108 0.000 0.856 95 R HN -0.796 7.534 8.270 0.100 0.000 0.436 96 L N -1.284 119.978 121.223 0.064 0.000 2.017 96 L HA -0.383 4.059 4.340 0.169 0.000 0.208 96 L C 1.859 178.874 176.870 0.241 0.000 1.073 96 L CA 3.104 58.017 54.840 0.122 0.000 0.745 96 L CB -0.294 41.734 42.059 -0.051 0.000 0.894 96 L HN -0.675 7.571 8.230 0.026 0.000 0.432 97 R N -2.479 118.100 120.500 0.131 0.000 2.096 97 R HA -0.448 4.150 4.340 0.430 0.000 0.235 97 R C 2.792 179.174 176.300 0.136 0.000 1.127 97 R CA 3.377 59.590 56.100 0.189 0.000 0.968 97 R CB -0.138 30.186 30.300 0.040 0.000 0.861 97 R HN -0.283 7.986 8.270 -0.003 0.000 0.440 98 E N -0.961 119.293 120.200 0.090 0.000 2.008 98 E HA -0.241 4.145 4.350 0.059 0.000 0.191 98 E C 2.449 179.086 176.600 0.062 0.000 0.986 98 E CA 2.529 58.969 56.400 0.067 0.000 0.807 98 E CB -0.252 29.483 29.700 0.058 0.000 0.766 98 E HN -0.399 7.916 8.360 0.079 0.093 0.450 99 Q N -1.490 118.351 119.800 0.068 0.000 1.993 99 Q HA -0.214 4.151 4.340 0.042 0.000 0.202 99 Q C 2.760 178.786 176.000 0.043 0.000 0.984 99 Q CA 2.393 58.229 55.803 0.055 0.000 0.837 99 Q CB -0.081 28.695 28.738 0.063 0.000 0.902 99 Q HN 0.365 8.682 8.270 0.078 0.000 0.423 100 G N -1.157 107.684 108.800 0.068 0.000 2.596 100 G HA2 -0.402 3.550 3.960 -0.014 0.000 0.223 100 G HA3 -0.402 3.658 3.960 -0.002 -0.101 0.223 100 G C 0.742 175.581 174.900 -0.102 0.000 1.120 100 G CA 2.013 47.104 45.100 -0.016 0.000 0.752 100 G HN 0.189 8.461 8.290 0.118 0.089 0.596 101 G N 1.155 109.932 108.800 -0.039 0.000 2.505 101 G HA2 -0.443 3.477 3.960 -0.067 0.000 0.220 101 G HA3 -0.443 3.519 3.960 0.003 0.000 0.220 101 G C 0.781 175.665 174.900 -0.026 0.000 1.145 101 G CA 1.793 46.872 45.100 -0.034 0.000 0.761 101 G HN -0.620 7.663 8.290 0.023 0.020 0.571 102 A N 1.106 123.919 122.820 -0.012 0.000 1.933 102 A HA -0.219 4.097 4.320 -0.008 0.000 0.218 102 A C 2.223 179.802 177.584 -0.009 0.000 1.175 102 A CA 2.743 54.776 52.037 -0.007 0.000 0.628 102 A CB -0.651 18.350 19.000 0.001 0.000 0.814 102 A HN 0.293 8.330 8.150 -0.003 0.111 0.444 103 V N -0.245 119.659 119.914 -0.016 0.000 2.307 103 V HA -0.462 3.662 4.120 0.006 0.000 0.245 103 V C 1.856 177.976 176.094 0.044 0.000 1.045 103 V CA 4.923 67.223 62.300 -0.001 0.000 1.024 103 V CB 0.041 31.854 31.823 -0.017 0.000 0.651 103 V HN -0.381 7.672 8.190 -0.028 0.120 0.449 104 L N -2.330 118.915 121.223 0.036 0.000 2.217 104 L HA -0.314 4.307 4.340 0.468 0.000 0.211 104 L C 2.567 179.507 176.870 0.117 0.000 1.107 104 L CA 2.740 57.712 54.840 0.221 0.000 0.783 104 L CB -0.759 41.372 42.059 0.121 0.000 0.919 104 L HN -0.345 7.854 8.230 -0.051 0.000 0.442 105 R N -2.239 118.267 120.500 0.010 0.000 2.119 105 R HA -0.291 3.997 4.340 -0.087 0.000 0.222 105 R C 2.323 178.575 176.300 -0.079 0.000 1.088 105 R CA 3.352 59.420 56.100 -0.052 0.000 0.984 105 R CB 0.141 30.422 30.300 -0.031 0.000 0.884 105 R HN 0.059 8.203 8.270 0.007 0.130 0.447 106 Q N -1.193 118.582 119.800 -0.042 0.000 2.212 106 Q HA -0.087 4.220 4.340 -0.054 0.000 0.199 106 Q C 1.811 177.776 176.000 -0.057 0.000 0.950 106 Q CA 2.465 58.242 55.803 -0.044 0.000 0.863 106 Q CB -0.110 28.616 28.738 -0.021 0.000 0.944 106 Q HN -0.113 8.057 8.270 -0.015 0.091 0.465 107 A N -1.049 121.756 122.820 -0.025 0.000 2.021 107 A HA -0.021 4.292 4.320 -0.012 0.000 0.216 107 A C 1.203 178.657 177.584 -0.216 0.000 1.163 107 A CA 1.535 53.577 52.037 0.007 0.000 0.676 107 A CB -0.374 18.745 19.000 0.199 0.000 0.818 107 A HN -0.048 8.114 8.150 0.021 0.000 0.453 108 R N -0.681 119.468 120.500 -0.585 0.000 2.073 108 R HA -0.325 2.771 4.340 -2.075 0.000 0.234 108 R C 1.918 177.936 176.300 -0.470 0.000 1.134 108 R CA 2.904 58.358 56.100 -1.077 0.000 0.952 108 R CB -0.384 29.400 30.300 -0.860 0.000 0.850 108 R HN -0.345 7.679 8.270 -0.364 0.027 0.433 109 R N -2.545 117.794 120.500 -0.268 0.000 2.127 109 R HA -0.317 3.935 4.340 -0.146 0.000 0.238 109 R C 2.158 178.394 176.300 -0.107 0.000 1.134 109 R CA 2.970 58.979 56.100 -0.152 0.000 0.975 109 R CB -1.152 29.086 30.300 -0.103 0.000 0.865 109 R HN -0.649 7.473 8.270 -0.248 0.000 0.447 110 Q N 0.139 119.880 119.800 -0.098 0.000 2.016 110 Q HA -0.250 4.071 4.340 -0.032 0.000 0.200 110 Q C 2.363 178.363 176.000 0.000 0.000 0.978 110 Q CA 2.700 58.479 55.803 -0.040 0.000 0.833 110 Q CB -0.254 28.468 28.738 -0.028 0.000 0.895 110 Q HN -0.445 7.630 8.270 -0.126 0.119 0.427 111 A N -3.197 119.638 122.820 0.025 0.000 2.131 111 A HA -0.226 4.254 4.320 0.267 0.000 0.220 111 A C 0.302 177.934 177.584 0.081 0.000 1.158 111 A CA 2.535 54.681 52.037 0.181 0.000 0.665 111 A CB -0.499 18.743 19.000 0.403 0.000 0.795 111 A HN -0.421 7.705 8.150 -0.041 0.000 0.460 112 E N -2.604 117.589 120.200 -0.012 0.000 2.206 112 E HA -0.027 4.311 4.350 -0.019 0.000 0.195 112 E C 1.850 178.438 176.600 -0.020 0.000 0.935 112 E CA 1.751 58.134 56.400 -0.029 0.000 0.875 112 E CB 0.330 29.992 29.700 -0.063 0.000 0.841 112 E HN -0.188 7.949 8.360 -0.050 0.193 0.477 113 K N -0.701 119.686 120.400 -0.022 0.000 2.280 113 K HA -0.179 4.129 4.320 -0.019 0.000 0.202 113 K C 1.554 178.152 176.600 -0.003 0.000 1.047 113 K CA 2.244 58.522 56.287 -0.016 0.000 0.942 113 K CB -0.411 32.078 32.500 -0.020 0.000 0.739 113 K HN 0.041 8.087 8.250 -0.032 0.185 0.457 114 M N -2.839 116.767 119.600 0.011 0.000 2.108 114 M HA -0.275 4.217 4.480 0.020 0.000 0.257 114 M C 1.429 177.735 176.300 0.009 0.000 1.071 114 M CA 2.535 57.848 55.300 0.021 0.000 1.093 114 M CB 0.039 32.669 32.600 0.050 0.000 1.345 114 M HN -0.503 7.756 8.290 0.017 0.041 0.403 115 G N -2.913 105.888 108.800 0.000 0.000 2.428 115 G HA2 0.178 4.137 3.960 -0.002 0.000 0.320 115 G HA3 0.178 4.132 3.960 -0.010 0.000 0.320 115 G C -1.628 173.267 174.900 -0.008 0.000 1.098 115 G CA -1.034 44.062 45.100 -0.005 0.000 0.984 115 G HN -0.667 7.612 8.290 -0.001 0.010 0.444 116 S N 5.615 121.311 115.700 -0.006 0.000 2.898 116 S HA -0.310 4.154 4.470 -0.009 0.000 0.324 116 S C -0.127 174.467 174.600 -0.009 0.000 1.171 116 S CA 0.828 59.023 58.200 -0.007 0.000 1.288 116 S CB -1.022 62.174 63.200 -0.005 0.000 1.490 116 S HN 0.395 8.703 8.310 -0.004 0.000 0.570 117 G N 8.066 116.859 108.800 -0.011 0.000 3.645 117 G HA2 0.013 3.967 3.960 -0.010 0.000 0.122 117 G HA3 0.013 3.966 3.960 -0.012 0.000 0.122 117 G C -2.133 172.759 174.900 -0.013 0.000 1.252 117 G CA 0.398 45.491 45.100 -0.011 0.000 1.225 117 G HN 0.013 8.285 8.290 -0.013 0.010 0.541 118 P HA 0.141 4.552 4.420 -0.016 0.000 0.234 118 P C -1.209 176.079 177.300 -0.020 0.000 1.167 118 P CA 0.322 63.412 63.100 -0.018 0.000 0.763 118 P CB 0.499 32.188 31.700 -0.020 0.000 0.835 119 S N -0.130 115.558 115.700 -0.021 0.000 2.668 119 S HA 0.176 4.631 4.470 -0.024 0.000 0.277 119 S C -0.724 173.864 174.600 -0.020 0.000 1.170 119 S CA -0.861 57.325 58.200 -0.024 0.000 0.994 119 S CB 1.195 64.376 63.200 -0.030 0.000 1.051 119 S HN -0.291 7.925 8.310 -0.018 0.084 0.484 120 S N 7.705 123.394 115.700 -0.019 0.000 2.617 120 S HA 0.095 4.557 4.470 -0.014 0.000 0.259 120 S C -0.238 174.352 174.600 -0.017 0.000 1.301 120 S CA 0.159 58.349 58.200 -0.016 0.000 0.984 120 S CB 1.170 64.361 63.200 -0.015 0.000 0.954 120 S HN 0.148 8.446 8.310 -0.020 0.000 0.572 121 G N 0.000 108.792 108.800 -0.014 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 121 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 121 G HN 0.000 8.283 8.290 -0.012 0.000 0.925