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 1w7e_1_A DATA FIRST_RESID 24 DATA SEQUENCE DIVETATGAG SFTTLLTAAE AAGLVDTLKG DGPFTVFAPT DAAFAALPEG DATA SEQUENCE TVEDLLKPEN KEKLTEILTY HVVPGEVMSS DLTEGMTAET VEGGALTVTL DATA SEQUENCE EGGPKVNGVS ISQPDVDASN GVIHVIDGVL MPG 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 24 D HA 0.000 4.600 4.640 -0.067 0.000 0.175 24 D C 0.000 176.232 176.300 -0.114 0.000 2.045 24 D CA 0.000 53.954 54.000 -0.076 0.000 0.868 24 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 25 I N 0.697 121.183 120.570 -0.140 0.000 2.315 25 I HA -0.232 3.784 4.170 -0.256 0.000 0.248 25 I C 1.460 177.499 176.117 -0.130 0.000 1.117 25 I CA 3.097 64.285 61.300 -0.187 0.000 1.404 25 I CB 0.058 37.936 38.000 -0.204 0.000 1.071 25 I HN -0.051 8.087 8.210 -0.119 0.000 0.419 26 V N -3.574 116.283 119.914 -0.095 0.000 2.515 26 V HA -0.390 3.689 4.120 -0.068 0.000 0.250 26 V C 1.580 177.644 176.094 -0.050 0.000 1.058 26 V CA 3.368 65.628 62.300 -0.067 0.000 1.064 26 V CB -0.883 30.908 31.823 -0.054 0.000 0.675 26 V HN -0.199 7.927 8.190 -0.092 0.009 0.461 27 E N -1.172 118.998 120.200 -0.050 0.000 2.153 27 E HA -0.221 4.115 4.350 -0.024 0.000 0.194 27 E C 2.330 178.917 176.600 -0.022 0.000 0.988 27 E CA 3.384 59.765 56.400 -0.033 0.000 0.811 27 E CB -0.484 29.197 29.700 -0.032 0.000 0.746 27 E HN 0.415 8.674 8.360 -0.062 0.063 0.466 28 T N 1.447 115.979 114.554 -0.037 0.000 2.674 28 T HA -0.321 4.051 4.350 0.037 0.000 0.265 28 T C 1.734 176.440 174.700 0.009 0.000 1.039 28 T CA 3.399 65.499 62.100 0.001 0.000 1.150 28 T CB -0.648 68.201 68.868 -0.032 0.000 0.864 28 T HN -0.579 7.474 8.240 -0.070 0.146 0.427 29 A N 0.650 123.462 122.820 -0.013 0.000 1.940 29 A HA -0.249 4.088 4.320 -0.002 -0.019 0.221 29 A C 1.585 179.167 177.584 -0.003 0.000 1.190 29 A CA 2.599 54.631 52.037 -0.009 0.000 0.647 29 A CB -0.823 18.165 19.000 -0.019 0.000 0.821 29 A HN -0.552 7.578 8.150 -0.034 0.000 0.457 30 T N -1.333 113.218 114.554 -0.006 0.000 2.720 30 T HA -0.267 4.081 4.350 -0.004 0.000 0.268 30 T C 1.617 176.319 174.700 0.003 0.000 1.037 30 T CA 3.259 65.358 62.100 -0.003 0.000 1.144 30 T CB -0.107 68.758 68.868 -0.005 0.000 0.864 30 T HN -0.485 7.673 8.240 -0.011 0.075 0.444 31 G N -0.546 108.260 108.800 0.010 0.000 2.764 31 G HA2 0.050 4.022 3.960 0.019 0.000 0.218 31 G HA3 0.050 4.015 3.960 0.009 0.000 0.218 31 G C -1.595 173.318 174.900 0.021 0.000 1.304 31 G CA -0.633 44.476 45.100 0.015 0.000 0.847 31 G HN -0.441 7.761 8.290 0.011 0.094 0.610 32 A N -0.831 122.016 122.820 0.044 0.000 2.611 32 A HA -0.129 4.260 4.320 0.115 0.000 0.281 32 A C -0.293 177.306 177.584 0.024 0.000 1.396 32 A CA -0.137 51.934 52.037 0.056 0.000 0.724 32 A CB -1.364 17.652 19.000 0.027 0.000 1.126 32 A HN -0.716 7.468 8.150 0.057 0.000 0.384 33 G N -2.345 106.473 108.800 0.030 0.000 2.709 33 G HA2 -0.048 3.906 3.960 -0.011 0.000 0.208 33 G HA3 -0.048 3.895 3.960 -0.028 0.000 0.208 33 G C -0.465 174.373 174.900 -0.104 0.000 1.129 33 G CA 0.617 45.703 45.100 -0.023 0.000 0.793 33 G HN 0.254 8.594 8.290 0.083 0.000 0.524 34 S N -1.689 113.901 115.700 -0.183 0.000 2.649 34 S HA 0.235 4.469 4.470 -0.395 0.000 0.246 34 S C -1.432 172.628 174.600 -0.900 0.000 1.057 34 S CA 0.114 57.977 58.200 -0.561 0.000 1.051 34 S CB 1.621 64.361 63.200 -0.766 0.000 1.018 34 S HN -0.293 8.001 8.310 -0.027 0.000 0.569 35 F N -2.527 117.376 119.950 -0.079 0.000 2.619 35 F HA 0.298 4.725 4.527 -0.167 0.000 0.382 35 F C 0.034 175.749 175.800 -0.140 0.000 1.466 35 F CA -1.193 56.734 58.000 -0.122 0.000 1.137 35 F CB 0.603 39.550 39.000 -0.087 0.000 1.205 35 F HN -0.457 7.871 8.300 0.047 0.000 0.525 36 T N 1.206 115.733 114.554 -0.045 0.000 3.055 36 T HA -0.187 4.157 4.350 -0.010 0.000 0.265 36 T C 0.661 175.297 174.700 -0.105 0.000 1.111 36 T CA 2.188 64.257 62.100 -0.051 0.000 1.118 36 T CB -0.183 68.653 68.868 -0.053 0.000 0.909 36 T HN -0.051 8.123 8.240 -0.109 0.000 0.501 37 T N -1.371 113.040 114.554 -0.238 0.000 3.054 37 T HA 0.013 4.256 4.350 -0.179 0.000 0.259 37 T C -0.189 174.295 174.700 -0.361 0.000 1.092 37 T CA 1.354 63.235 62.100 -0.365 0.000 1.121 37 T CB 0.121 68.563 68.868 -0.709 0.000 0.912 37 T HN 0.009 8.042 8.240 -0.277 0.041 0.489 38 L N -2.672 118.382 121.223 -0.281 0.000 2.567 38 L HA 0.271 4.621 4.340 0.016 0.000 0.228 38 L C -0.216 176.664 176.870 0.016 0.000 1.046 38 L CA 1.247 56.049 54.840 -0.063 0.000 1.013 38 L CB 0.104 42.181 42.059 0.032 0.000 1.944 38 L HN -0.910 7.179 8.230 -0.235 0.000 0.510 39 L N -1.190 120.052 121.223 0.031 0.000 2.109 39 L HA -0.172 4.137 4.340 -0.052 0.000 0.207 39 L C 2.322 179.180 176.870 -0.020 0.000 1.086 39 L CA 3.026 57.852 54.840 -0.023 0.000 0.760 39 L CB 0.368 42.347 42.059 -0.134 0.000 0.910 39 L HN -0.400 7.875 8.230 0.075 0.000 0.437 40 T N 1.606 116.172 114.554 0.019 0.000 2.778 40 T HA -0.431 3.934 4.350 0.006 -0.011 0.269 40 T C 1.067 175.763 174.700 -0.007 0.000 1.050 40 T CA 3.970 66.075 62.100 0.007 0.000 1.137 40 T CB -0.267 68.607 68.868 0.011 0.000 0.860 40 T HN 0.566 8.731 8.240 0.050 0.106 0.468 41 A N -1.733 121.085 122.820 -0.004 0.000 2.167 41 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 41 A C 0.971 178.549 177.584 -0.009 0.000 1.151 41 A CA 1.370 53.407 52.037 0.000 0.000 0.735 41 A CB -1.009 18.000 19.000 0.016 0.000 0.802 41 A HN 0.120 8.248 8.150 -0.003 0.020 0.467 42 A N -0.325 122.480 122.820 -0.025 0.000 1.851 42 A HA -0.456 3.841 4.320 -0.037 0.000 0.216 42 A C 1.198 178.752 177.584 -0.049 0.000 1.195 42 A CA 3.472 55.480 52.037 -0.047 0.000 0.622 42 A CB -0.656 18.292 19.000 -0.086 0.000 0.831 42 A HN 0.309 8.230 8.150 -0.026 0.212 0.444 43 E N -1.981 118.191 120.200 -0.046 0.000 2.158 43 E HA -0.210 4.224 4.350 -0.046 -0.111 0.191 43 E C 2.158 178.742 176.600 -0.025 0.000 0.982 43 E CA 2.074 58.450 56.400 -0.040 0.000 0.823 43 E CB -0.128 29.550 29.700 -0.038 0.000 0.766 43 E HN -0.177 8.155 8.360 -0.047 0.000 0.468 44 A N -1.107 121.702 122.820 -0.019 0.000 2.235 44 A HA 0.014 4.328 4.320 -0.010 0.000 0.208 44 A C 0.368 177.947 177.584 -0.007 0.000 1.172 44 A CA 1.670 53.701 52.037 -0.011 0.000 0.786 44 A CB -0.600 18.397 19.000 -0.006 0.000 0.804 44 A HN -0.481 7.572 8.150 -0.020 0.085 0.479 45 A N -3.131 119.683 122.820 -0.010 0.000 2.465 45 A HA 0.115 4.435 4.320 -0.000 0.000 0.255 45 A C -0.360 177.217 177.584 -0.011 0.000 1.274 45 A CA -1.124 50.910 52.037 -0.005 0.000 0.920 45 A CB 0.357 19.357 19.000 0.000 0.000 1.033 45 A HN -0.429 7.515 8.150 -0.017 0.195 0.516 46 G N -1.620 107.171 108.800 -0.016 0.000 2.160 46 G HA2 -0.292 3.659 3.960 -0.014 0.000 0.244 46 G HA3 -0.292 3.657 3.960 -0.018 0.000 0.244 46 G C -0.208 174.674 174.900 -0.030 0.000 1.022 46 G CA 0.662 45.751 45.100 -0.019 0.000 0.741 46 G HN -0.533 7.672 8.290 -0.017 0.074 0.508 47 L N -4.744 116.454 121.223 -0.041 0.000 2.693 47 L HA 0.321 4.621 4.340 -0.067 0.000 0.235 47 L C 1.117 177.941 176.870 -0.075 0.000 1.127 47 L CA -0.962 53.838 54.840 -0.066 0.000 0.914 47 L CB -0.313 41.699 42.059 -0.080 0.000 1.193 47 L HN -0.576 7.609 8.230 -0.037 0.022 0.502 48 V N 0.984 120.865 119.914 -0.053 0.000 2.222 48 V HA -0.553 3.535 4.120 -0.054 0.000 0.252 48 V C 1.539 177.606 176.094 -0.045 0.000 1.060 48 V CA 4.547 66.818 62.300 -0.047 0.000 1.027 48 V CB -0.929 30.876 31.823 -0.031 0.000 0.644 48 V HN -0.676 7.435 8.190 -0.043 0.054 0.448 49 D N -4.094 116.285 120.400 -0.035 0.000 2.310 49 D HA -0.209 4.423 4.640 -0.014 0.000 0.212 49 D C 1.133 177.412 176.300 -0.035 0.000 0.965 49 D CA 2.843 56.829 54.000 -0.023 0.000 0.879 49 D CB -0.367 40.425 40.800 -0.014 0.000 0.921 49 D HN 0.306 8.657 8.370 -0.032 0.000 0.510 50 T N 1.658 116.167 114.554 -0.074 0.000 2.866 50 T HA -0.155 4.141 4.350 -0.089 0.000 0.250 50 T C 2.282 176.825 174.700 -0.261 0.000 1.033 50 T CA 3.363 65.385 62.100 -0.129 0.000 1.145 50 T CB 0.202 68.990 68.868 -0.133 0.000 0.866 50 T HN -0.800 7.213 8.240 -0.072 0.184 0.434 51 L N 0.754 121.820 121.223 -0.261 0.000 2.023 51 L HA -0.196 3.717 4.340 -0.712 0.000 0.205 51 L C 0.664 177.453 176.870 -0.134 0.000 1.073 51 L CA 2.677 57.301 54.840 -0.360 0.000 0.745 51 L CB 0.183 42.090 42.059 -0.252 0.000 0.900 51 L HN 0.496 8.496 8.230 -0.183 0.120 0.435 52 K N -2.550 117.821 120.400 -0.048 0.000 2.827 52 K HA -0.002 4.369 4.320 0.086 0.000 0.222 52 K C 0.666 177.297 176.600 0.052 0.000 1.114 52 K CA -1.159 55.145 56.287 0.029 0.000 1.206 52 K CB -0.635 31.860 32.500 -0.008 0.000 1.035 52 K HN -0.667 7.538 8.250 -0.076 0.000 0.464 53 G N 0.442 109.295 108.800 0.088 0.000 2.484 53 G HA2 -0.178 3.866 3.960 0.109 0.000 0.215 53 G HA3 -0.178 3.859 3.960 0.041 -0.052 0.215 53 G C -0.553 174.401 174.900 0.090 0.000 1.219 53 G CA 1.142 46.294 45.100 0.086 0.000 0.791 53 G HN -0.529 7.712 8.290 0.091 0.104 0.550 54 D N -0.936 119.544 120.400 0.133 0.000 2.926 54 D HA -0.001 4.660 4.640 0.035 0.000 0.234 54 D C -1.400 174.900 176.300 -0.001 0.000 1.434 54 D CA 0.449 54.481 54.000 0.054 0.000 0.951 54 D CB -0.498 40.322 40.800 0.034 0.000 1.500 54 D HN -0.440 8.079 8.370 0.248 0.000 0.558 55 G N 0.549 109.324 108.800 -0.043 0.000 2.352 55 G HA2 -0.106 3.677 3.960 -0.295 0.000 0.305 55 G HA3 -0.106 3.765 3.960 -0.147 0.000 0.305 55 G C -3.463 171.272 174.900 -0.276 0.000 1.537 55 G CA -0.033 44.950 45.100 -0.195 0.000 0.959 55 G HN -0.189 8.108 8.290 0.012 0.000 0.668 56 P HA -0.033 4.558 4.420 -0.137 -0.252 0.265 56 P C -1.825 175.250 177.300 -0.375 0.000 1.222 56 P CA -0.315 62.644 63.100 -0.235 0.000 0.767 56 P CB 0.123 31.712 31.700 -0.185 0.000 0.801 57 F N 3.908 123.793 119.950 -0.108 0.000 2.467 57 F HA 0.355 4.820 4.527 -0.103 0.000 0.336 57 F C 0.420 176.110 175.800 -0.184 0.000 1.123 57 F CA -1.553 56.373 58.000 -0.124 0.000 0.964 57 F CB 3.509 42.440 39.000 -0.115 0.000 1.136 57 F HN -0.403 7.907 8.300 0.017 0.000 0.447 58 T N 6.818 121.389 114.554 0.029 0.000 2.743 58 T HA 0.475 4.884 4.350 -0.248 -0.208 0.293 58 T C -0.622 173.899 174.700 -0.298 0.000 0.945 58 T CA -1.861 60.122 62.100 -0.194 0.000 1.030 58 T CB 0.319 69.056 68.868 -0.220 0.000 0.912 58 T HN 0.051 8.358 8.240 0.110 0.000 0.483 59 V N 4.469 124.134 119.914 -0.415 0.000 2.482 59 V HA 0.509 4.335 4.120 -0.490 0.000 0.295 59 V C -1.309 174.576 176.094 -0.349 0.000 1.026 59 V CA -2.664 59.352 62.300 -0.474 0.000 0.856 59 V CB 1.863 33.408 31.823 -0.463 0.000 1.001 59 V HN -0.436 7.519 8.190 -0.391 0.000 0.424 60 F N 6.852 126.914 119.950 0.187 0.000 2.600 60 F HA 0.214 5.105 4.527 0.239 -0.220 0.345 60 F C 0.201 176.215 175.800 0.357 0.000 1.271 60 F CA -0.279 57.919 58.000 0.329 0.000 1.138 60 F CB -1.145 38.065 39.000 0.350 0.000 1.449 60 F HN -0.440 8.076 8.300 0.361 0.000 0.645 61 A N 3.150 126.150 122.820 0.300 0.000 2.260 61 A HA 0.389 4.943 4.320 0.389 0.000 0.312 61 A C -2.034 175.796 177.584 0.410 0.000 1.321 61 A CA -3.389 48.834 52.037 0.309 0.000 0.928 61 A CB 0.313 19.342 19.000 0.048 0.000 1.158 61 A HN 0.011 8.242 8.150 0.166 0.018 0.542 62 P HA 0.295 5.086 4.420 0.302 -0.190 0.271 62 P C -0.421 177.068 177.300 0.316 0.000 1.233 62 P CA -0.778 62.537 63.100 0.359 0.000 0.789 62 P CB 0.680 32.605 31.700 0.375 0.000 0.951 63 T N -1.681 112.993 114.554 0.200 0.000 2.899 63 T HA -0.051 4.269 4.350 -0.051 0.000 0.295 63 T C 0.671 175.395 174.700 0.040 0.000 1.033 63 T CA -1.507 60.625 62.100 0.053 0.000 1.084 63 T CB 0.686 69.576 68.868 0.037 0.000 0.979 63 T HN -0.366 7.991 8.240 0.194 0.000 0.532 64 D N 2.867 123.201 120.400 -0.111 0.000 2.271 64 D HA -0.434 4.143 4.640 -0.105 0.000 0.207 64 D C 1.769 178.089 176.300 0.033 0.000 0.983 64 D CA 3.474 57.422 54.000 -0.085 0.000 0.878 64 D CB 0.149 40.851 40.800 -0.163 0.000 0.920 64 D HN 0.698 8.928 8.370 -0.233 0.000 0.479 65 A N -1.896 120.944 122.820 0.033 0.000 1.970 65 A HA -0.072 4.275 4.320 0.044 0.000 0.216 65 A C 1.728 179.368 177.584 0.093 0.000 1.170 65 A CA 2.247 54.315 52.037 0.051 0.000 0.645 65 A CB -0.785 18.232 19.000 0.028 0.000 0.816 65 A HN 0.182 8.289 8.150 0.004 0.045 0.447 66 A N -0.176 122.722 122.820 0.130 0.000 1.902 66 A HA -0.274 4.095 4.320 0.082 0.000 0.217 66 A C 1.883 179.555 177.584 0.147 0.000 1.181 66 A CA 2.720 54.838 52.037 0.134 0.000 0.623 66 A CB -0.697 18.403 19.000 0.167 0.000 0.818 66 A HN -0.256 7.851 8.150 0.128 0.119 0.443 67 F N -1.978 117.988 119.950 0.026 0.000 2.102 67 F HA -0.397 4.149 4.527 0.032 0.000 0.298 67 F C 1.234 177.044 175.800 0.015 0.000 1.105 67 F CA 3.718 61.733 58.000 0.026 0.000 1.239 67 F CB -0.142 38.876 39.000 0.030 0.000 0.991 67 F HN -0.736 7.846 8.300 0.471 0.000 0.474 68 A N -3.580 119.356 122.820 0.194 0.000 2.119 68 A HA -0.225 4.156 4.320 0.101 0.000 0.217 68 A C 0.608 178.225 177.584 0.055 0.000 1.153 68 A CA 1.327 53.425 52.037 0.102 0.000 0.692 68 A CB -0.234 18.812 19.000 0.077 0.000 0.799 68 A HN -0.679 7.600 8.150 0.214 0.000 0.458 69 A N -1.700 121.150 122.820 0.050 0.000 1.897 69 A HA -0.087 4.246 4.320 0.022 0.000 0.215 69 A C 0.623 178.207 177.584 0.000 0.000 1.181 69 A CA 1.124 53.175 52.037 0.023 0.000 0.620 69 A CB 0.001 19.017 19.000 0.025 0.000 0.821 69 A HN -0.462 7.560 8.150 0.075 0.172 0.443 70 L N -0.096 121.114 121.223 -0.022 0.000 2.628 70 L HA -0.110 4.203 4.340 -0.045 0.000 0.274 70 L C -1.575 175.278 176.870 -0.028 0.000 1.209 70 L CA -0.809 54.002 54.840 -0.048 0.000 0.930 70 L CB -0.895 41.101 42.059 -0.106 0.000 1.183 70 L HN -0.739 7.478 8.230 -0.023 0.000 0.492 71 P HA 0.150 4.565 4.420 -0.008 0.000 0.307 71 P C -0.283 177.006 177.300 -0.018 0.000 1.306 71 P CA -0.708 62.383 63.100 -0.015 0.000 0.742 71 P CB 0.548 32.240 31.700 -0.014 0.000 1.349 72 E N -3.738 116.455 120.200 -0.012 0.000 3.931 72 E HA -0.325 4.020 4.350 -0.009 0.000 0.221 72 E C 1.128 177.722 176.600 -0.010 0.000 1.488 72 E CA 1.060 57.453 56.400 -0.012 0.000 2.372 72 E CB -1.062 28.628 29.700 -0.017 0.000 2.116 72 E HN 0.245 8.600 8.360 -0.009 0.000 0.464 73 G N -2.011 106.783 108.800 -0.010 0.000 3.440 73 G HA2 0.054 4.013 3.960 -0.003 0.000 0.263 73 G HA3 0.054 4.015 3.960 0.001 0.000 0.263 73 G C 0.594 175.488 174.900 -0.010 0.000 1.236 73 G CA 0.124 45.222 45.100 -0.005 0.000 0.927 73 G HN 0.333 8.616 8.290 -0.011 0.000 0.530 74 T N 3.510 118.049 114.554 -0.024 0.000 2.904 74 T HA -0.205 4.120 4.350 -0.041 0.000 0.267 74 T C 0.702 175.376 174.700 -0.044 0.000 1.059 74 T CA 4.285 66.358 62.100 -0.047 0.000 1.137 74 T CB 0.087 68.910 68.868 -0.074 0.000 0.879 74 T HN -0.509 7.612 8.240 -0.025 0.103 0.467 75 V N 0.548 120.452 119.914 -0.017 0.000 2.453 75 V HA -0.338 3.797 4.120 0.025 0.000 0.247 75 V C 0.829 176.962 176.094 0.066 0.000 1.048 75 V CA 3.276 65.595 62.300 0.032 0.000 1.049 75 V CB 0.038 31.890 31.823 0.048 0.000 0.672 75 V HN -0.416 7.748 8.190 -0.014 0.018 0.457 76 E N -1.669 118.554 120.200 0.039 0.000 2.106 76 E HA -0.341 4.040 4.350 0.051 0.000 0.192 76 E C 1.906 178.533 176.600 0.045 0.000 0.984 76 E CA 2.923 59.348 56.400 0.041 0.000 0.806 76 E CB -0.581 29.134 29.700 0.025 0.000 0.750 76 E HN 0.068 8.348 8.360 0.022 0.093 0.458 77 D N -1.014 119.404 120.400 0.030 0.000 2.149 77 D HA -0.167 4.490 4.640 0.030 0.000 0.201 77 D C 2.518 178.853 176.300 0.058 0.000 0.972 77 D CA 3.194 57.211 54.000 0.029 0.000 0.835 77 D CB 0.195 40.998 40.800 0.004 0.000 0.966 77 D HN -0.300 7.984 8.370 0.016 0.096 0.476 78 L N -0.975 120.291 121.223 0.073 0.000 2.478 78 L HA -0.176 4.268 4.340 0.173 0.000 0.223 78 L C 1.085 178.131 176.870 0.292 0.000 1.140 78 L CA 1.479 56.431 54.840 0.186 0.000 0.842 78 L CB 0.029 42.115 42.059 0.046 0.000 0.953 78 L HN 0.312 8.349 8.230 0.041 0.217 0.452 79 L N -3.931 117.397 121.223 0.175 0.000 2.375 79 L HA 0.001 4.429 4.340 0.146 0.000 0.215 79 L C -0.248 176.675 176.870 0.087 0.000 1.108 79 L CA 0.262 55.180 54.840 0.130 0.000 0.830 79 L CB 0.681 42.795 42.059 0.092 0.000 0.959 79 L HN -0.708 7.401 8.230 0.127 0.197 0.457 80 K N -0.771 119.677 120.400 0.080 0.000 2.218 80 K HA 0.173 4.521 4.320 0.046 0.000 0.276 80 K C -0.657 175.980 176.600 0.061 0.000 1.022 80 K CA -2.234 54.088 56.287 0.057 0.000 0.946 80 K CB -0.540 31.986 32.500 0.045 0.000 1.000 80 K HN -1.030 7.129 8.250 0.087 0.144 0.468 81 P HA -0.223 4.225 4.420 0.046 0.000 0.230 81 P C 0.512 177.838 177.300 0.043 0.000 1.158 81 P CA 1.675 64.800 63.100 0.041 0.000 0.769 81 P CB -0.035 31.682 31.700 0.028 0.000 0.807 82 E N -2.776 117.448 120.200 0.040 0.000 2.204 82 E HA -0.301 4.274 4.350 0.030 -0.208 0.194 82 E C 0.901 177.528 176.600 0.044 0.000 0.989 82 E CA 1.979 58.400 56.400 0.035 0.000 0.824 82 E CB -1.271 28.446 29.700 0.027 0.000 0.756 82 E HN 0.165 8.483 8.360 0.040 0.066 0.477 83 N N -0.488 118.249 118.700 0.061 0.000 2.166 83 N HA -0.370 4.403 4.740 0.054 0.000 0.186 83 N C 1.738 177.299 175.510 0.085 0.000 1.019 83 N CA 3.272 56.367 53.050 0.075 0.000 0.856 83 N CB -0.664 37.890 38.487 0.112 0.000 0.993 83 N HN -0.321 8.076 8.380 0.067 0.024 0.426 84 K N -0.766 119.687 120.400 0.088 0.000 2.209 84 K HA -0.269 4.115 4.320 0.108 0.000 0.204 84 K C 2.314 178.950 176.600 0.060 0.000 1.048 84 K CA 2.334 58.670 56.287 0.083 0.000 0.940 84 K CB -0.558 31.981 32.500 0.065 0.000 0.729 84 K HN -0.319 7.972 8.250 0.084 0.009 0.451 85 E N -2.181 118.046 120.200 0.046 0.000 2.106 85 E HA -0.327 4.041 4.350 0.029 0.000 0.192 85 E C 2.025 178.644 176.600 0.033 0.000 0.984 85 E CA 3.888 60.307 56.400 0.033 0.000 0.806 85 E CB -0.335 29.380 29.700 0.025 0.000 0.750 85 E HN -0.636 7.612 8.360 0.046 0.140 0.458 86 K N -0.056 120.365 120.400 0.035 0.000 2.002 86 K HA -0.237 4.094 4.320 0.018 0.000 0.209 86 K C 2.182 178.804 176.600 0.036 0.000 1.048 86 K CA 2.716 59.019 56.287 0.027 0.000 0.930 86 K CB -0.480 32.032 32.500 0.020 0.000 0.714 86 K HN -0.803 7.375 8.250 0.040 0.096 0.438 87 L N -2.537 118.722 121.223 0.060 0.000 2.127 87 L HA -0.255 4.129 4.340 0.073 0.000 0.211 87 L C 2.035 178.957 176.870 0.086 0.000 1.089 87 L CA 2.704 57.597 54.840 0.088 0.000 0.757 87 L CB -0.109 42.035 42.059 0.141 0.000 0.899 87 L HN -0.415 7.856 8.230 0.067 0.000 0.434 88 T N -0.365 114.226 114.554 0.062 0.000 2.708 88 T HA -0.437 3.939 4.350 0.043 0.000 0.266 88 T C 2.531 177.253 174.700 0.038 0.000 1.037 88 T CA 4.708 66.833 62.100 0.043 0.000 1.146 88 T CB -0.430 68.454 68.868 0.027 0.000 0.865 88 T HN -0.400 7.751 8.240 0.057 0.123 0.435 89 E N 2.086 122.305 120.200 0.032 0.000 2.118 89 E HA -0.224 4.139 4.350 0.022 0.000 0.195 89 E C 1.475 178.096 176.600 0.035 0.000 0.992 89 E CA 2.745 59.160 56.400 0.025 0.000 0.804 89 E CB -0.430 29.279 29.700 0.015 0.000 0.741 89 E HN -0.388 7.990 8.360 0.030 0.000 0.458 90 I N -5.751 114.847 120.570 0.046 0.000 3.856 90 I HA 0.322 4.531 4.170 0.066 0.000 0.333 90 I C -0.112 176.084 176.117 0.132 0.000 1.525 90 I CA -1.539 59.802 61.300 0.068 0.000 1.173 90 I CB -0.745 37.267 38.000 0.020 0.000 1.175 90 I HN -0.705 7.438 8.210 0.044 0.093 0.424 91 L N -2.137 119.153 121.223 0.111 0.000 2.079 91 L HA -0.205 4.283 4.340 0.190 -0.034 0.210 91 L C 1.481 178.442 176.870 0.151 0.000 1.081 91 L CA 3.163 58.081 54.840 0.130 0.000 0.752 91 L CB -0.852 41.236 42.059 0.049 0.000 0.896 91 L HN -0.276 7.800 8.230 0.077 0.200 0.433 92 T N -0.248 114.383 114.554 0.128 0.000 2.699 92 T HA -0.445 3.963 4.350 0.097 0.000 0.268 92 T C 2.142 176.960 174.700 0.197 0.000 1.036 92 T CA 3.505 65.686 62.100 0.135 0.000 1.147 92 T CB -0.987 67.953 68.868 0.120 0.000 0.862 92 T HN -0.173 8.112 8.240 0.106 0.019 0.446 93 Y N 0.526 120.888 120.300 0.103 0.000 2.274 93 Y HA -0.274 4.337 4.550 0.102 0.000 0.290 93 Y C 0.364 176.386 175.900 0.204 0.000 1.145 93 Y CA 2.433 60.599 58.100 0.110 0.000 1.203 93 Y CB -0.112 38.379 38.460 0.052 0.000 0.984 93 Y HN -0.580 7.887 8.280 0.321 0.005 0.533 94 H N -4.086 115.112 119.070 0.213 0.000 2.525 94 H HA -0.029 4.695 4.556 0.280 0.000 0.275 94 H C -0.289 175.120 175.328 0.135 0.000 0.984 94 H CA 0.529 56.699 56.048 0.204 0.000 1.264 94 H CB 1.372 31.241 29.762 0.178 0.000 1.432 94 H HN -0.397 7.964 8.280 0.385 0.150 0.549 95 V N 0.519 120.545 119.914 0.186 0.000 2.439 95 V HA 0.091 4.238 4.120 0.045 0.000 0.282 95 V C -1.334 174.876 176.094 0.194 0.000 1.039 95 V CA -1.471 60.884 62.300 0.093 0.000 0.913 95 V CB 0.377 32.166 31.823 -0.058 0.000 0.983 95 V HN 0.222 8.315 8.190 0.201 0.218 0.460 96 V N 5.033 125.117 119.914 0.284 0.000 2.577 96 V HA 0.345 4.576 4.120 0.186 0.000 0.294 96 V C -2.567 173.617 176.094 0.151 0.000 1.052 96 V CA -3.557 58.866 62.300 0.205 0.000 0.891 96 V CB 3.160 35.057 31.823 0.124 0.000 1.017 96 V HN 0.333 8.741 8.190 0.364 0.000 0.436 97 P HA 0.192 4.182 4.420 -0.717 0.000 0.280 97 P C 0.448 177.635 177.300 -0.188 0.000 1.244 97 P CA -1.105 61.825 63.100 -0.282 0.000 0.784 97 P CB 0.431 32.014 31.700 -0.195 0.000 0.913 98 G N 4.831 113.482 108.800 -0.248 0.000 2.381 98 G HA2 -0.412 3.475 3.960 -0.122 0.000 0.281 98 G HA3 -0.412 3.454 3.960 -0.156 0.000 0.281 98 G C -1.221 173.630 174.900 -0.082 0.000 0.984 98 G CA 0.466 45.478 45.100 -0.147 0.000 1.339 98 G HN -0.042 8.018 8.290 -0.384 0.000 0.485 99 E N 1.411 121.567 120.200 -0.074 0.000 2.267 99 E HA 0.170 4.515 4.350 -0.009 0.000 0.248 99 E C -1.667 174.927 176.600 -0.011 0.000 0.899 99 E CA -0.995 55.392 56.400 -0.023 0.000 0.764 99 E CB 1.272 30.972 29.700 -0.001 0.000 1.227 99 E HN -0.067 8.229 8.360 -0.107 0.000 0.421 100 V N 5.568 125.483 119.914 0.002 0.000 2.644 100 V HA 0.110 4.234 4.120 0.006 0.000 0.295 100 V C -0.426 175.700 176.094 0.052 0.000 1.053 100 V CA -0.698 61.611 62.300 0.015 0.000 0.987 100 V CB 1.787 33.611 31.823 0.002 0.000 1.006 100 V HN 0.087 8.277 8.190 -0.001 0.000 0.472 101 M N 6.834 126.483 119.600 0.081 0.000 2.248 101 M HA -0.076 4.478 4.480 0.124 0.000 0.345 101 M C 0.835 177.165 176.300 0.051 0.000 1.243 101 M CA 0.127 55.488 55.300 0.101 0.000 1.090 101 M CB 0.364 33.047 32.600 0.138 0.000 1.683 101 M HN 0.088 8.420 8.290 0.070 0.000 0.450 102 S N 7.436 123.157 115.700 0.035 0.000 2.374 102 S HA -0.403 4.080 4.470 0.021 0.000 0.227 102 S C 1.698 176.309 174.600 0.018 0.000 1.037 102 S CA 3.104 61.316 58.200 0.021 0.000 1.024 102 S CB -0.467 62.740 63.200 0.011 0.000 0.861 102 S HN 0.467 8.796 8.310 0.032 0.000 0.456 103 S N -0.080 115.633 115.700 0.021 0.000 2.420 103 S HA -0.241 4.238 4.470 0.014 0.000 0.237 103 S C 0.987 175.599 174.600 0.019 0.000 1.023 103 S CA 2.536 60.748 58.200 0.019 0.000 0.991 103 S CB -0.477 62.738 63.200 0.025 0.000 0.792 103 S HN -0.095 8.223 8.310 0.022 0.006 0.488 104 D N 1.771 122.185 120.400 0.023 0.000 2.178 104 D HA -0.130 4.520 4.640 0.016 0.000 0.201 104 D C 0.657 176.963 176.300 0.011 0.000 0.980 104 D CA 2.440 56.451 54.000 0.017 0.000 0.842 104 D CB 0.773 41.584 40.800 0.018 0.000 0.948 104 D HN -0.194 8.021 8.370 0.030 0.173 0.472 105 L N -5.447 115.782 121.223 0.011 0.000 3.087 105 L HA 0.494 4.837 4.340 0.006 0.000 0.169 105 L C 0.431 177.306 176.870 0.007 0.000 1.276 105 L CA 0.741 55.586 54.840 0.008 0.000 0.865 105 L CB 0.979 43.042 42.059 0.007 0.000 1.368 105 L HN -0.191 7.905 8.230 0.014 0.143 0.548 106 T N -5.012 109.547 114.554 0.008 0.000 2.903 106 T HA 0.207 4.561 4.350 0.006 0.000 0.299 106 T C -1.422 173.283 174.700 0.007 0.000 1.093 106 T CA -1.881 60.223 62.100 0.006 0.000 1.002 106 T CB 2.415 71.286 68.868 0.005 0.000 1.127 106 T HN -0.537 7.709 8.240 0.009 0.000 0.488 107 E N 1.338 121.542 120.200 0.005 0.000 2.105 107 E HA -0.064 4.289 4.350 0.004 0.000 0.285 107 E C -0.091 176.511 176.600 0.003 0.000 1.055 107 E CA 0.354 56.757 56.400 0.004 0.000 0.843 107 E CB 0.043 29.745 29.700 0.004 0.000 1.067 107 E HN 0.250 8.613 8.360 0.005 0.000 0.398 108 G N 4.349 113.151 108.800 0.002 0.000 2.867 108 G HA2 -0.286 3.675 3.960 0.001 0.000 0.182 108 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.182 108 G C -1.679 173.223 174.900 0.003 0.000 1.029 108 G CA -0.239 44.861 45.100 0.001 0.000 1.093 108 G HN 0.071 8.362 8.290 0.002 0.000 0.585 109 M N -0.717 118.885 119.600 0.004 0.000 2.826 109 M HA 0.684 5.167 4.480 0.005 0.000 0.284 109 M C -2.030 174.274 176.300 0.007 0.000 1.191 109 M CA -1.573 53.731 55.300 0.007 0.000 0.745 109 M CB 2.775 35.381 32.600 0.011 0.000 1.750 109 M HN 0.037 8.329 8.290 0.003 0.000 0.434 110 T N -4.340 110.220 114.554 0.011 0.000 2.910 110 T HA 0.578 5.096 4.350 0.003 -0.166 0.287 110 T C -1.257 173.456 174.700 0.023 0.000 1.050 110 T CA -1.755 60.350 62.100 0.009 0.000 1.011 110 T CB 3.138 72.009 68.868 0.004 0.000 1.195 110 T HN -0.133 8.114 8.240 0.012 0.000 0.540 111 A N -0.072 122.760 122.820 0.020 0.000 2.466 111 A HA 0.312 4.669 4.320 0.063 0.000 0.291 111 A C -1.663 175.926 177.584 0.008 0.000 1.234 111 A CA -0.930 51.137 52.037 0.050 0.000 0.752 111 A CB 1.429 20.502 19.000 0.121 0.000 1.153 111 A HN 0.596 8.682 8.150 -0.001 0.064 0.458 112 E N 6.817 127.023 120.200 0.010 0.000 2.289 112 E HA 0.271 4.727 4.350 -0.039 -0.130 0.278 112 E C -0.323 176.267 176.600 -0.017 0.000 1.032 112 E CA -0.942 55.450 56.400 -0.013 0.000 0.854 112 E CB 1.204 30.908 29.700 0.006 0.000 1.046 112 E HN 0.323 8.698 8.360 0.024 0.000 0.409 113 T N 2.205 116.709 114.554 -0.084 0.000 2.907 113 T HA 0.179 4.529 4.350 -0.001 0.000 0.284 113 T C 1.210 175.920 174.700 0.018 0.000 1.004 113 T CA -1.964 60.093 62.100 -0.072 0.000 1.063 113 T CB 2.254 70.933 68.868 -0.315 0.000 0.992 113 T HN 0.322 8.430 8.240 -0.124 0.057 0.483 114 V N 3.884 123.839 119.914 0.068 0.000 2.250 114 V HA -0.439 3.725 4.120 0.074 0.000 0.250 114 V C 1.278 177.428 176.094 0.093 0.000 1.060 114 V CA 3.078 65.430 62.300 0.086 0.000 1.030 114 V CB -0.663 31.225 31.823 0.109 0.000 0.643 114 V HN 0.138 8.379 8.190 0.084 0.000 0.445 115 E N -1.343 118.934 120.200 0.128 0.000 2.147 115 E HA -0.289 4.134 4.350 0.122 0.000 0.199 115 E C 0.361 177.051 176.600 0.150 0.000 1.005 115 E CA 1.221 57.717 56.400 0.160 0.000 0.810 115 E CB 0.573 30.433 29.700 0.267 0.000 0.736 115 E HN -0.710 7.610 8.360 0.136 0.122 0.460 116 G N -2.091 106.799 108.800 0.149 0.000 2.720 116 G HA2 -0.151 3.876 3.960 0.112 0.000 0.207 116 G HA3 -0.151 3.887 3.960 0.079 -0.031 0.207 116 G C -1.681 173.318 174.900 0.166 0.000 1.068 116 G CA -0.363 44.810 45.100 0.121 0.000 1.077 116 G HN -0.609 7.636 8.290 0.128 0.122 0.597 117 G N 0.070 108.922 108.800 0.087 0.000 2.668 117 G HA2 0.160 4.223 3.960 0.172 0.000 0.284 117 G HA3 0.160 4.222 3.960 0.171 0.000 0.284 117 G C -2.079 172.787 174.900 -0.056 0.000 1.456 117 G CA 0.104 45.259 45.100 0.091 0.000 1.214 117 G HN -0.670 7.696 8.290 0.007 -0.072 0.568 118 A N 6.868 129.691 122.820 0.004 0.000 2.294 118 A HA 0.163 4.613 4.320 -0.030 -0.148 0.316 118 A C -0.856 176.717 177.584 -0.018 0.000 1.359 118 A CA -0.536 51.493 52.037 -0.013 0.000 0.956 118 A CB 0.041 19.045 19.000 0.007 0.000 1.155 118 A HN 0.203 8.379 8.150 0.043 0.000 0.544 119 L N 3.564 124.758 121.223 -0.050 0.000 2.448 119 L HA 0.173 4.491 4.340 -0.035 0.000 0.258 119 L C 0.356 177.206 176.870 -0.034 0.000 1.104 119 L CA -0.833 53.973 54.840 -0.056 0.000 0.800 119 L CB 1.903 43.887 42.059 -0.126 0.000 1.241 119 L HN 0.522 8.580 8.230 -0.064 0.133 0.472 120 T N 3.023 117.555 114.554 -0.037 0.000 2.770 120 T HA 0.177 4.620 4.350 -0.014 -0.101 0.297 120 T C -1.036 173.648 174.700 -0.026 0.000 0.997 120 T CA -0.412 61.674 62.100 -0.023 0.000 0.949 120 T CB -0.272 68.585 68.868 -0.019 0.000 0.941 120 T HN 0.137 8.347 8.240 -0.049 0.000 0.457 121 V N 11.461 131.368 119.914 -0.011 0.000 2.334 121 V HA 0.199 4.308 4.120 -0.019 0.000 0.267 121 V C -1.419 174.669 176.094 -0.011 0.000 1.040 121 V CA -0.347 61.948 62.300 -0.008 0.000 0.866 121 V CB -0.218 31.613 31.823 0.013 0.000 1.019 121 V HN 1.053 9.128 8.190 -0.004 0.113 0.468 122 T N 7.645 122.189 114.554 -0.017 0.000 2.855 122 T HA 0.412 4.757 4.350 -0.008 0.000 0.281 122 T C -1.060 173.632 174.700 -0.014 0.000 1.007 122 T CA -1.874 60.218 62.100 -0.012 0.000 1.009 122 T CB 1.517 70.379 68.868 -0.011 0.000 0.983 122 T HN 0.339 8.566 8.240 -0.022 0.000 0.455 123 L N 5.318 126.536 121.223 -0.008 0.000 2.862 123 L HA 0.209 4.544 4.340 -0.009 0.000 0.169 123 L C -1.003 175.867 176.870 -0.001 0.000 1.164 123 L CA 1.368 56.205 54.840 -0.006 0.000 0.858 123 L CB 0.767 42.824 42.059 -0.003 0.000 1.329 123 L HN 0.225 8.452 8.230 -0.005 0.000 0.514 124 E N 1.719 121.919 120.200 0.001 0.000 2.418 124 E HA -0.199 4.153 4.350 0.003 0.000 0.261 124 E C 0.875 177.475 176.600 0.001 0.000 1.070 124 E CA 1.197 57.598 56.400 0.002 0.000 0.931 124 E CB 0.205 29.906 29.700 0.002 0.000 0.954 124 E HN -0.276 8.084 8.360 0.000 0.000 0.439 125 G N 2.357 111.159 108.800 0.002 0.000 2.203 125 G HA2 -0.306 3.654 3.960 0.001 0.000 0.263 125 G HA3 -0.306 3.655 3.960 0.002 0.000 0.263 125 G C -0.598 174.302 174.900 0.001 0.000 1.012 125 G CA 0.310 45.411 45.100 0.002 0.000 0.749 125 G HN 0.579 8.871 8.290 0.003 0.000 0.512 126 G N -1.431 107.370 108.800 0.002 0.000 3.199 126 G HA2 -0.175 3.785 3.960 0.001 0.000 0.680 126 G HA3 -0.175 3.787 3.960 0.004 0.000 0.680 126 G C -2.981 171.919 174.900 -0.000 0.000 1.197 126 G CA -0.720 44.381 45.100 0.002 0.000 1.143 126 G HN -0.671 7.584 8.290 0.003 0.036 0.492 127 P HA 0.022 4.598 4.420 -0.008 -0.160 0.271 127 P C -1.409 175.888 177.300 -0.005 0.000 1.220 127 P CA -0.627 62.471 63.100 -0.003 0.000 0.768 127 P CB 0.776 32.476 31.700 0.001 0.000 0.848 128 K N 0.961 121.353 120.400 -0.013 0.000 2.617 128 K HA 0.245 4.633 4.320 -0.010 -0.075 0.293 128 K C -2.339 174.242 176.600 -0.031 0.000 1.034 128 K CA -0.355 55.922 56.287 -0.016 0.000 0.884 128 K CB 5.106 37.597 32.500 -0.015 0.000 1.541 128 K HN 0.749 8.873 8.250 -0.017 0.115 0.409 129 V N -1.095 118.791 119.914 -0.046 0.000 2.577 129 V HA 0.634 4.968 4.120 -0.065 -0.254 0.294 129 V C 0.002 176.034 176.094 -0.104 0.000 1.052 129 V CA -2.232 60.019 62.300 -0.082 0.000 0.891 129 V CB 1.577 33.327 31.823 -0.122 0.000 1.017 129 V HN 0.708 8.756 8.190 -0.041 0.118 0.436 130 N N 8.747 127.397 118.700 -0.083 0.000 2.693 130 N HA -0.423 4.287 4.740 -0.049 0.000 0.249 130 N C -0.027 175.451 175.510 -0.053 0.000 1.119 130 N CA 1.481 54.490 53.050 -0.069 0.000 0.717 130 N CB -0.335 38.095 38.487 -0.095 0.000 1.071 130 N HN 0.957 9.297 8.380 -0.067 0.000 0.555 131 G N -6.260 102.514 108.800 -0.044 0.000 2.195 131 G HA2 -0.408 3.534 3.960 -0.030 0.000 0.224 131 G HA3 -0.408 3.537 3.960 -0.025 0.000 0.224 131 G C -1.051 173.830 174.900 -0.031 0.000 0.990 131 G CA -0.149 44.932 45.100 -0.032 0.000 0.639 131 G HN 0.374 8.599 8.290 -0.044 0.039 0.514 132 V N -0.675 119.215 119.914 -0.041 0.000 2.459 132 V HA 0.447 4.558 4.120 -0.016 0.000 0.295 132 V C -1.104 174.983 176.094 -0.013 0.000 1.029 132 V CA -2.882 59.401 62.300 -0.027 0.000 0.874 132 V CB 1.452 33.253 31.823 -0.037 0.000 0.985 132 V HN -0.164 7.788 8.190 -0.060 0.202 0.438 133 S N 5.209 120.913 115.700 0.008 0.000 2.489 133 S HA 0.124 4.600 4.470 0.010 0.000 0.277 133 S C 0.118 174.748 174.600 0.049 0.000 1.230 133 S CA -0.568 57.645 58.200 0.020 0.000 1.053 133 S CB 0.383 63.596 63.200 0.020 0.000 0.955 133 S HN 0.359 8.674 8.310 0.009 0.000 0.488 134 I N 7.054 127.659 120.570 0.059 0.000 2.532 134 I HA -0.170 4.193 4.170 0.147 -0.105 0.302 134 I C 0.596 176.775 176.117 0.104 0.000 1.176 134 I CA 0.070 61.436 61.300 0.109 0.000 1.975 134 I CB -2.370 35.692 38.000 0.104 0.000 1.536 134 I HN 0.673 8.904 8.210 0.034 0.000 0.919 135 S N 5.770 121.527 115.700 0.096 0.000 2.426 135 S HA -0.354 4.153 4.470 0.062 0.000 0.259 135 S C 0.142 174.794 174.600 0.088 0.000 1.096 135 S CA 2.879 61.127 58.200 0.081 0.000 1.219 135 S CB 0.310 63.558 63.200 0.081 0.000 1.124 135 S HN 0.181 8.571 8.310 0.095 -0.023 0.436 136 Q N 0.089 119.958 119.800 0.116 0.000 2.571 136 Q HA 0.448 4.845 4.340 0.095 0.000 0.243 136 Q C -2.564 173.532 176.000 0.160 0.000 1.055 136 Q CA -3.279 52.594 55.803 0.117 0.000 0.815 136 Q CB 1.060 29.861 28.738 0.105 0.000 1.151 136 Q HN -0.672 7.680 8.270 0.136 0.000 0.519 137 P HA 0.065 4.722 4.420 0.396 0.000 0.274 137 P C -1.332 176.097 177.300 0.215 0.000 1.291 137 P CA -0.135 63.127 63.100 0.271 0.000 0.815 137 P CB -0.254 31.567 31.700 0.202 0.000 0.897 138 D N 4.820 125.314 120.400 0.157 0.000 2.162 138 D HA -0.112 4.564 4.640 0.059 0.000 0.205 138 D C 1.392 177.672 176.300 -0.033 0.000 0.964 138 D CA 1.387 55.409 54.000 0.036 0.000 0.847 138 D CB 1.387 42.183 40.800 -0.007 0.000 0.988 138 D HN -0.211 8.264 8.370 0.174 0.000 0.480 139 V N -4.362 115.421 119.914 -0.220 0.000 0.550 139 V HA -0.539 3.262 4.120 -0.532 0.000 0.092 139 V C -0.980 174.973 176.094 -0.236 0.000 2.065 139 V CA 2.316 64.473 62.300 -0.238 0.000 3.496 139 V CB -1.689 30.173 31.823 0.066 0.000 0.788 139 V HN 0.512 8.381 8.190 -0.406 0.078 0.820 140 D N 2.244 122.568 120.400 -0.127 0.000 2.359 140 D HA 0.121 4.804 4.640 -0.113 -0.112 0.230 140 D C -0.557 175.676 176.300 -0.111 0.000 1.118 140 D CA -0.529 53.408 54.000 -0.103 0.000 0.844 140 D CB 0.818 41.585 40.800 -0.055 0.000 1.059 140 D HN -0.463 7.867 8.370 -0.081 -0.008 0.493 141 A N 6.206 128.948 122.820 -0.129 0.000 2.239 141 A HA 0.192 4.439 4.320 -0.121 0.000 0.303 141 A C -0.031 177.503 177.584 -0.082 0.000 1.114 141 A CA -1.196 50.769 52.037 -0.120 0.000 0.871 141 A CB 2.054 20.966 19.000 -0.146 0.000 1.201 141 A HN 0.664 8.617 8.150 -0.136 0.116 0.506 142 S N -1.407 114.247 115.700 -0.075 0.000 2.453 142 S HA -0.192 4.251 4.470 -0.044 0.000 0.231 142 S C 0.129 174.702 174.600 -0.046 0.000 1.005 142 S CA 2.740 60.908 58.200 -0.053 0.000 0.949 142 S CB 0.275 63.446 63.200 -0.049 0.000 0.774 142 S HN 0.062 8.632 8.310 -0.092 -0.315 0.510 143 N N -2.868 115.801 118.700 -0.051 0.000 2.217 143 N HA 0.158 4.876 4.740 -0.036 0.000 0.239 143 N C -1.335 174.148 175.510 -0.045 0.000 1.330 143 N CA -0.276 52.752 53.050 -0.036 0.000 0.838 143 N CB 1.551 40.030 38.487 -0.013 0.000 1.287 143 N HN -0.313 7.990 8.380 -0.064 0.039 0.498 144 G N -1.628 107.130 108.800 -0.070 0.000 2.570 144 G HA2 -0.005 4.007 3.960 -0.081 0.000 0.072 144 G HA3 -0.005 3.896 3.960 -0.098 0.000 0.072 144 G C -2.739 172.088 174.900 -0.122 0.000 1.030 144 G CA 0.830 45.875 45.100 -0.092 0.000 1.277 144 G HN -0.502 7.624 8.290 -0.075 0.119 0.559 145 V N 3.588 123.409 119.914 -0.155 0.000 2.789 145 V HA 0.557 4.772 4.120 -0.239 -0.239 0.311 145 V C -1.262 174.630 176.094 -0.336 0.000 1.073 145 V CA -1.896 60.257 62.300 -0.245 0.000 0.921 145 V CB 3.743 35.428 31.823 -0.230 0.000 1.009 145 V HN -0.382 7.624 8.190 -0.130 0.105 0.426 146 I N -0.707 119.588 120.570 -0.458 0.000 2.656 146 I HA 0.465 4.396 4.170 -0.398 0.000 0.292 146 I C -2.200 173.605 176.117 -0.520 0.000 1.144 146 I CA -1.623 59.426 61.300 -0.418 0.000 1.038 146 I CB 3.383 41.220 38.000 -0.271 0.000 1.244 146 I HN 0.155 7.955 8.210 -0.491 0.115 0.420 147 H N 3.780 122.800 119.070 -0.084 0.000 2.759 147 H HA 0.331 4.923 4.556 0.059 0.000 0.354 147 H C -1.230 174.192 175.328 0.157 0.000 1.074 147 H CA -1.184 54.893 56.048 0.048 0.000 1.226 147 H CB 4.206 34.019 29.762 0.086 0.000 1.648 147 H HN -0.185 7.996 8.280 -0.166 0.000 0.529 148 V N 4.165 124.263 119.914 0.307 0.000 2.432 148 V HA 0.286 4.790 4.120 0.325 -0.189 0.275 148 V C -0.527 175.725 176.094 0.263 0.000 1.043 148 V CA -1.001 61.474 62.300 0.292 0.000 0.925 148 V CB 1.073 33.047 31.823 0.251 0.000 0.985 148 V HN -0.087 8.276 8.190 0.289 0.000 0.466 149 I N 1.633 122.365 120.570 0.269 0.000 2.392 149 I HA 0.268 4.678 4.170 0.171 -0.138 0.295 149 I C -0.215 175.996 176.117 0.156 0.000 0.985 149 I CA -1.277 60.143 61.300 0.199 0.000 1.221 149 I CB 1.808 39.923 38.000 0.191 0.000 1.366 149 I HN 0.078 8.473 8.210 0.309 0.000 0.467 150 D N 3.080 123.545 120.400 0.107 0.000 2.371 150 D HA -0.032 4.666 4.640 0.096 0.000 0.221 150 D C -0.006 176.336 176.300 0.070 0.000 0.986 150 D CA 1.719 55.769 54.000 0.084 0.000 0.899 150 D CB 0.794 41.628 40.800 0.058 0.000 0.902 150 D HN -0.164 8.262 8.370 0.094 0.000 0.530 151 G N -3.094 105.745 108.800 0.064 0.000 3.340 151 G HA2 0.136 4.101 3.960 0.007 0.000 0.176 151 G HA3 0.136 4.106 3.960 0.016 0.000 0.176 151 G C -2.097 172.817 174.900 0.024 0.000 1.103 151 G CA -0.377 44.739 45.100 0.027 0.000 0.779 151 G HN -0.498 7.769 8.290 0.076 0.068 0.673 152 V N -0.646 119.257 119.914 -0.018 0.000 2.769 152 V HA 0.209 4.334 4.120 0.008 0.000 0.312 152 V C -1.417 174.656 176.094 -0.035 0.000 1.061 152 V CA -0.917 61.363 62.300 -0.033 0.000 0.931 152 V CB 1.733 33.495 31.823 -0.101 0.000 1.010 152 V HN -0.030 8.143 8.190 -0.029 0.000 0.433 153 L N 5.275 126.473 121.223 -0.042 0.000 2.277 153 L HA 0.278 4.572 4.340 -0.077 0.000 0.254 153 L C -1.703 175.098 176.870 -0.116 0.000 1.044 153 L CA -0.869 53.918 54.840 -0.088 0.000 0.842 153 L CB 1.834 43.813 42.059 -0.132 0.000 1.422 153 L HN 0.028 8.247 8.230 -0.019 0.000 0.422 154 M N -2.195 117.381 119.600 -0.039 0.000 7.308 154 M HA -0.177 4.514 4.480 0.352 0.000 0.157 154 M C -2.347 173.895 176.300 -0.097 0.000 0.490 154 M CA -0.107 55.227 55.300 0.058 0.000 1.310 154 M CB -1.757 30.808 32.600 -0.058 0.000 0.430 154 M HN -0.273 8.018 8.290 0.001 0.000 0.190 155 P HA 0.039 4.354 4.420 -0.175 0.000 0.275 155 P C -0.082 177.155 177.300 -0.105 0.000 1.228 155 P CA 0.118 63.099 63.100 -0.198 0.000 0.786 155 P CB 0.877 32.398 31.700 -0.299 0.000 0.927 156 G N 0.000 108.751 108.800 -0.082 0.000 5.446 156 G HA2 0.000 4.017 3.960 0.095 0.000 0.244 156 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 156 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925