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 1tnw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA KGKSEEELAN DATA SEQUENCE CFRIFDKNAD GFIDIEELGE ILRATGEHVI EEDIEDLMKD SDKNNDGRID DATA SEQUENCE FDEFLKMMEG VQ 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 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 S N 3.066 118.773 115.700 0.012 0.000 2.671 2 S HA 0.245 4.720 4.470 0.008 0.000 0.299 2 S C -0.014 174.591 174.600 0.007 0.000 1.116 2 S CA -0.608 57.597 58.200 0.009 0.000 0.912 2 S CB 1.166 64.371 63.200 0.008 0.000 1.130 2 S HN -0.173 8.145 8.310 0.013 0.000 0.501 3 M N -1.192 118.411 119.600 0.005 0.000 2.360 3 M HA -0.096 4.385 4.480 0.001 0.000 0.202 3 M C -1.007 175.293 176.300 0.001 0.000 0.390 3 M CA 0.737 56.039 55.300 0.002 0.000 0.470 3 M CB -2.201 30.401 32.600 0.003 0.000 1.637 3 M HN 0.286 8.578 8.290 0.004 0.000 0.885 4 T N -4.834 109.721 114.554 0.002 0.000 3.444 4 T HA 0.276 4.625 4.350 -0.002 0.000 0.265 4 T C -0.601 174.097 174.700 -0.002 0.000 1.537 4 T CA -1.892 60.208 62.100 0.000 0.000 1.530 4 T CB 0.936 69.807 68.868 0.005 0.000 0.958 4 T HN -0.268 7.973 8.240 0.003 0.000 0.684 5 D N 3.043 123.439 120.400 -0.006 0.000 2.214 5 D HA -0.091 4.547 4.640 -0.004 0.000 0.217 5 D C 0.814 177.107 176.300 -0.012 0.000 0.973 5 D CA 3.079 57.074 54.000 -0.007 0.000 0.880 5 D CB 0.238 41.033 40.800 -0.008 0.000 1.031 5 D HN 0.119 8.484 8.370 -0.007 0.000 0.468 6 Q N -2.094 117.694 119.800 -0.019 0.000 2.123 6 Q HA -0.312 4.010 4.340 -0.030 0.000 0.199 6 Q C 1.597 177.577 176.000 -0.034 0.000 0.966 6 Q CA 3.056 58.841 55.803 -0.031 0.000 0.845 6 Q CB -0.007 28.708 28.738 -0.039 0.000 0.907 6 Q HN 0.352 8.611 8.270 -0.018 0.000 0.439 7 Q N -0.915 118.868 119.800 -0.028 0.000 2.119 7 Q HA -0.264 4.047 4.340 -0.047 0.000 0.201 7 Q C 1.289 177.278 176.000 -0.017 0.000 0.972 7 Q CA 3.100 58.885 55.803 -0.030 0.000 0.847 7 Q CB -0.588 28.137 28.738 -0.021 0.000 0.903 7 Q HN 0.346 8.603 8.270 -0.022 0.000 0.433 8 A N -3.901 118.916 122.820 -0.005 0.000 2.216 8 A HA -0.113 4.213 4.320 0.009 0.000 0.214 8 A C 1.060 178.652 177.584 0.014 0.000 1.160 8 A CA 2.036 54.076 52.037 0.006 0.000 0.725 8 A CB -0.496 18.509 19.000 0.007 0.000 0.784 8 A HN -0.532 7.513 8.150 -0.007 0.101 0.472 9 E N -1.199 119.007 120.200 0.009 0.000 2.152 9 E HA -0.070 4.305 4.350 0.042 0.000 0.195 9 E C 1.903 178.533 176.600 0.050 0.000 0.934 9 E CA 1.708 58.125 56.400 0.029 0.000 0.869 9 E CB 0.729 30.436 29.700 0.012 0.000 0.842 9 E HN -0.630 7.536 8.360 -0.005 0.191 0.472 10 A N -0.835 121.983 122.820 -0.004 0.000 2.019 10 A HA -0.225 4.075 4.320 -0.035 0.000 0.219 10 A C 1.727 179.325 177.584 0.025 0.000 1.164 10 A CA 2.873 54.891 52.037 -0.031 0.000 0.644 10 A CB -0.570 18.358 19.000 -0.120 0.000 0.805 10 A HN -0.014 8.119 8.150 -0.028 0.000 0.449 11 R N -2.194 118.313 120.500 0.011 0.000 2.062 11 R HA -0.245 4.088 4.340 -0.012 0.000 0.229 11 R C 1.998 178.338 176.300 0.066 0.000 1.128 11 R CA 2.992 59.102 56.100 0.016 0.000 0.960 11 R CB 0.026 30.328 30.300 0.003 0.000 0.855 11 R HN -0.158 8.086 8.270 -0.000 0.026 0.432 12 A N -1.784 121.079 122.820 0.070 0.000 2.172 12 A HA -0.143 4.204 4.320 0.044 0.000 0.216 12 A C 1.068 178.702 177.584 0.083 0.000 1.154 12 A CA 1.864 53.938 52.037 0.062 0.000 0.701 12 A CB -0.966 18.061 19.000 0.046 0.000 0.789 12 A HN -0.434 7.751 8.150 0.059 0.000 0.465 13 F N -1.659 118.283 119.950 -0.014 0.000 2.216 13 F HA -0.203 4.319 4.527 -0.009 0.000 0.300 13 F C -0.898 174.916 175.800 0.023 0.000 1.085 13 F CA 2.244 60.238 58.000 -0.010 0.000 1.326 13 F CB 0.994 39.971 39.000 -0.038 0.000 1.027 13 F HN -0.676 7.590 8.300 0.245 0.181 0.497 14 L N -6.642 114.681 121.223 0.167 0.000 2.341 14 L HA 0.480 4.864 4.340 0.074 0.000 0.278 14 L C -0.821 176.102 176.870 0.087 0.000 1.005 14 L CA -1.400 53.535 54.840 0.160 0.000 0.818 14 L CB 1.984 44.287 42.059 0.407 0.000 1.259 14 L HN -0.951 7.381 8.230 0.199 0.018 0.418 15 S N 1.575 117.292 115.700 0.029 0.000 2.641 15 S HA 0.034 4.513 4.470 0.016 0.000 0.261 15 S C 1.212 175.826 174.600 0.024 0.000 1.257 15 S CA -1.010 57.197 58.200 0.012 0.000 0.983 15 S CB 1.487 64.676 63.200 -0.018 0.000 0.990 15 S HN 0.140 8.454 8.310 0.006 0.000 0.572 16 E N 1.334 121.546 120.200 0.021 0.000 2.209 16 E HA -0.379 4.008 4.350 0.062 0.000 0.196 16 E C 2.113 178.708 176.600 -0.008 0.000 0.993 16 E CA 3.278 59.695 56.400 0.028 0.000 0.819 16 E CB -0.546 29.169 29.700 0.024 0.000 0.745 16 E HN 0.582 8.951 8.360 0.014 0.000 0.477 17 E N -0.482 119.698 120.200 -0.034 0.000 2.047 17 E HA -0.256 4.061 4.350 -0.055 0.000 0.191 17 E C 2.237 178.747 176.600 -0.150 0.000 0.987 17 E CA 2.795 59.155 56.400 -0.068 0.000 0.799 17 E CB -0.514 29.152 29.700 -0.057 0.000 0.752 17 E HN 0.255 8.569 8.360 -0.025 0.031 0.449 18 M N -0.241 119.249 119.600 -0.182 0.000 2.123 18 M HA -0.303 3.842 4.480 -0.558 0.000 0.263 18 M C 2.428 178.268 176.300 -0.766 0.000 1.069 18 M CA 3.589 58.605 55.300 -0.474 0.000 1.133 18 M CB 0.182 32.684 32.600 -0.164 0.000 1.356 18 M HN -0.782 7.449 8.290 -0.098 0.000 0.415 19 I N -1.004 119.459 120.570 -0.178 0.000 2.248 19 I HA -0.611 3.816 4.170 0.430 0.000 0.248 19 I C 1.361 177.551 176.117 0.122 0.000 1.107 19 I CA 3.896 65.280 61.300 0.140 0.000 1.373 19 I CB -0.542 37.599 38.000 0.234 0.000 1.055 19 I HN 0.305 8.488 8.210 -0.045 0.000 0.418 20 A N -1.570 121.245 122.820 -0.008 0.000 1.883 20 A HA -0.391 3.977 4.320 0.080 0.000 0.217 20 A C 1.848 179.430 177.584 -0.003 0.000 1.186 20 A CA 3.501 55.548 52.037 0.017 0.000 0.624 20 A CB -1.199 17.787 19.000 -0.024 0.000 0.822 20 A HN -0.304 7.800 8.150 -0.057 0.012 0.444 21 E N -0.945 119.152 120.200 -0.171 0.000 2.110 21 E HA -0.267 4.075 4.350 -0.013 0.000 0.193 21 E C 2.507 179.166 176.600 0.098 0.000 0.988 21 E CA 2.674 59.004 56.400 -0.118 0.000 0.804 21 E CB -0.118 29.423 29.700 -0.266 0.000 0.745 21 E HN -0.624 7.556 8.360 -0.299 0.000 0.458 22 F N -2.624 117.495 119.950 0.281 0.000 2.325 22 F HA -0.214 4.591 4.527 0.462 0.000 0.299 22 F C 2.121 178.267 175.800 0.578 0.000 1.090 22 F CA 0.986 59.266 58.000 0.466 0.000 1.392 22 F CB -0.815 38.434 39.000 0.414 0.000 1.053 22 F HN -0.269 7.639 8.300 -0.506 0.088 0.521 23 K N -0.173 120.598 120.400 0.618 0.000 2.148 23 K HA -0.383 4.330 4.320 0.655 0.000 0.204 23 K C 1.706 178.479 176.600 0.287 0.000 1.050 23 K CA 3.138 59.696 56.287 0.451 0.000 0.942 23 K CB -0.227 32.371 32.500 0.163 0.000 0.724 23 K HN 0.188 8.588 8.250 0.469 0.131 0.446 24 A N -1.399 121.561 122.820 0.232 0.000 1.858 24 A HA -0.213 4.166 4.320 0.098 0.000 0.216 24 A C 1.927 179.599 177.584 0.147 0.000 1.190 24 A CA 2.941 55.066 52.037 0.147 0.000 0.617 24 A CB -0.983 18.091 19.000 0.124 0.000 0.827 24 A HN -0.670 7.505 8.150 0.244 0.122 0.443 25 A N -2.335 120.618 122.820 0.221 0.000 1.968 25 A HA -0.279 4.116 4.320 0.125 0.000 0.217 25 A C 1.316 178.928 177.584 0.047 0.000 1.169 25 A CA 2.303 54.450 52.037 0.183 0.000 0.638 25 A CB -0.435 18.770 19.000 0.341 0.000 0.812 25 A HN -0.474 7.862 8.150 0.309 0.000 0.446 26 F N -0.720 119.089 119.950 -0.236 0.000 2.134 26 F HA -0.432 3.622 4.527 -0.789 0.000 0.299 26 F C 1.084 176.798 175.800 -0.143 0.000 1.097 26 F CA 2.912 60.617 58.000 -0.492 0.000 1.264 26 F CB 0.505 39.262 39.000 -0.404 0.000 1.001 26 F HN -0.289 8.060 8.300 0.205 0.073 0.479 27 D N -2.292 118.077 120.400 -0.051 0.000 2.218 27 D HA -0.409 4.101 4.640 -0.217 0.000 0.204 27 D C 1.315 177.507 176.300 -0.180 0.000 0.976 27 D CA 3.007 56.927 54.000 -0.132 0.000 0.853 27 D CB 0.172 40.965 40.800 -0.012 0.000 0.939 27 D HN -0.068 8.391 8.370 0.148 0.000 0.481 28 M N -1.966 117.547 119.600 -0.145 0.000 2.066 28 M HA -0.418 3.968 4.480 -0.157 0.000 0.259 28 M C 1.953 178.098 176.300 -0.258 0.000 1.074 28 M CA 3.308 58.499 55.300 -0.181 0.000 1.114 28 M CB 0.105 32.603 32.600 -0.170 0.000 1.306 28 M HN -0.949 7.140 8.290 -0.094 0.144 0.411 29 F N -4.002 115.795 119.950 -0.255 0.000 2.269 29 F HA -0.278 4.152 4.527 -0.161 0.000 0.301 29 F C 2.171 177.784 175.800 -0.311 0.000 1.082 29 F CA 2.636 60.486 58.000 -0.251 0.000 1.360 29 F CB 0.020 38.861 39.000 -0.266 0.000 1.041 29 F HN -0.753 7.512 8.300 -0.058 0.000 0.512 30 D N -1.110 119.117 120.400 -0.288 0.000 2.856 30 D HA -0.038 4.461 4.640 -0.235 0.000 0.242 30 D C 0.077 176.281 176.300 -0.160 0.000 1.226 30 D CA -0.715 53.105 54.000 -0.299 0.000 0.855 30 D CB -1.313 39.186 40.800 -0.501 0.000 1.065 30 D HN -0.386 7.622 8.370 -0.376 0.136 0.462 31 A N 0.609 123.355 122.820 -0.123 0.000 1.828 31 A HA -0.192 4.071 4.320 -0.095 0.000 0.215 31 A C 0.569 178.116 177.584 -0.063 0.000 1.203 31 A CA 2.449 54.430 52.037 -0.093 0.000 0.614 31 A CB 0.138 19.082 19.000 -0.093 0.000 0.844 31 A HN -0.645 7.325 8.150 -0.119 0.108 0.445 32 D N -1.356 119.015 120.400 -0.048 0.000 2.895 32 D HA 0.039 4.662 4.640 -0.029 0.000 0.258 32 D C -0.577 175.710 176.300 -0.022 0.000 1.311 32 D CA -0.498 53.484 54.000 -0.030 0.000 0.843 32 D CB -0.389 40.398 40.800 -0.021 0.000 1.055 32 D HN 0.043 8.385 8.370 -0.047 0.000 0.486 33 G N -0.608 108.174 108.800 -0.030 0.000 3.441 33 G HA2 0.440 4.399 3.960 -0.002 0.000 0.195 33 G HA3 0.440 4.607 3.960 -0.022 -0.220 0.195 33 G C -0.965 173.936 174.900 0.003 0.000 1.633 33 G CA -1.108 43.985 45.100 -0.013 0.000 0.895 33 G HN -0.834 7.352 8.290 -0.047 0.075 0.654 34 G N -1.106 107.707 108.800 0.022 0.000 3.705 34 G HA2 -0.057 3.916 3.960 0.021 0.000 0.237 34 G HA3 -0.057 3.921 3.960 0.029 0.000 0.237 34 G C -0.771 174.172 174.900 0.071 0.000 3.926 34 G CA 0.325 45.445 45.100 0.034 0.000 0.492 34 G HN -0.543 7.881 8.290 0.031 -0.115 0.257 35 G N 0.686 109.554 108.800 0.114 0.000 2.336 35 G HA2 -0.404 3.653 3.960 0.161 0.000 0.233 35 G HA3 -0.404 3.624 3.960 0.113 0.000 0.233 35 G C -1.691 173.429 174.900 0.366 0.000 1.053 35 G CA 0.128 45.335 45.100 0.179 0.000 0.625 35 G HN -0.146 8.333 8.290 0.098 -0.131 0.511 36 D N 0.180 120.753 120.400 0.288 0.000 2.547 36 D HA 0.201 5.258 4.640 0.675 -0.012 0.231 36 D C -1.939 174.462 176.300 0.168 0.000 1.099 36 D CA -1.055 53.158 54.000 0.356 0.000 0.901 36 D CB 3.185 44.115 40.800 0.217 0.000 1.478 36 D HN -0.463 7.908 8.370 0.172 0.103 0.471 37 I N -0.817 119.834 120.570 0.135 0.000 2.577 37 I HA 0.155 4.303 4.170 -0.037 0.000 0.305 37 I C -1.107 175.032 176.117 0.036 0.000 0.986 37 I CA -0.401 60.901 61.300 0.003 0.000 1.189 37 I CB 2.249 40.206 38.000 -0.072 0.000 1.355 37 I HN 0.625 8.876 8.210 0.255 0.112 0.476 38 S N 2.152 117.865 115.700 0.022 0.000 2.745 38 S HA 0.348 4.836 4.470 0.030 0.000 0.306 38 S C 0.839 175.451 174.600 0.021 0.000 1.137 38 S CA -1.565 56.650 58.200 0.025 0.000 0.900 38 S CB 3.132 66.347 63.200 0.025 0.000 1.176 38 S HN 0.165 8.484 8.310 0.015 0.000 0.520 39 T N 1.493 116.058 114.554 0.019 0.000 2.674 39 T HA -0.310 4.049 4.350 0.015 0.000 0.265 39 T C 1.677 176.393 174.700 0.027 0.000 1.039 39 T CA 4.232 66.344 62.100 0.019 0.000 1.150 39 T CB -0.510 68.367 68.868 0.015 0.000 0.864 39 T HN 0.544 8.796 8.240 0.019 0.000 0.427 40 K N -0.741 119.673 120.400 0.023 0.000 2.057 40 K HA -0.303 4.030 4.320 0.022 0.000 0.207 40 K C 2.030 178.648 176.600 0.030 0.000 1.049 40 K CA 3.257 59.558 56.287 0.023 0.000 0.931 40 K CB -0.840 31.669 32.500 0.015 0.000 0.714 40 K HN 0.137 8.399 8.250 0.020 0.000 0.440 41 E N 0.270 120.489 120.200 0.031 0.000 2.118 41 E HA -0.251 4.111 4.350 0.019 0.000 0.195 41 E C 2.477 179.133 176.600 0.094 0.000 0.992 41 E CA 2.956 59.378 56.400 0.038 0.000 0.804 41 E CB -0.851 28.863 29.700 0.023 0.000 0.741 41 E HN 0.002 8.377 8.360 0.026 0.000 0.458 42 L N -0.652 120.643 121.223 0.121 0.000 2.027 42 L HA -0.370 4.255 4.340 0.473 0.000 0.206 42 L C 2.141 179.121 176.870 0.182 0.000 1.074 42 L CA 3.160 58.136 54.840 0.226 0.000 0.745 42 L CB -0.256 41.859 42.059 0.094 0.000 0.898 42 L HN -0.202 7.977 8.230 0.075 0.095 0.433 43 G N -2.672 106.186 108.800 0.096 0.000 2.440 43 G HA2 -0.409 3.595 3.960 0.074 0.000 0.218 43 G HA3 -0.409 3.578 3.960 0.045 0.000 0.218 43 G C 0.890 175.817 174.900 0.045 0.000 1.154 43 G CA 2.467 47.606 45.100 0.065 0.000 0.767 43 G HN -0.133 8.201 8.290 0.073 0.000 0.552 44 T N 4.245 118.817 114.554 0.031 0.000 2.788 44 T HA -0.403 3.945 4.350 -0.004 0.000 0.268 44 T C 2.150 176.831 174.700 -0.031 0.000 1.044 44 T CA 4.478 66.577 62.100 -0.002 0.000 1.139 44 T CB -0.135 68.726 68.868 -0.011 0.000 0.867 44 T HN -0.511 7.745 8.240 0.039 0.007 0.454 45 V N 1.090 120.980 119.914 -0.040 0.000 2.427 45 V HA -0.432 3.560 4.120 -0.213 0.000 0.248 45 V C 1.550 177.566 176.094 -0.130 0.000 1.051 45 V CA 3.715 65.902 62.300 -0.188 0.000 1.048 45 V CB -0.902 30.648 31.823 -0.455 0.000 0.666 45 V HN -0.608 7.512 8.190 0.022 0.083 0.456 46 M N -1.329 118.279 119.600 0.014 0.000 2.117 46 M HA -0.419 4.089 4.480 0.047 0.000 0.262 46 M C 2.367 178.668 176.300 0.002 0.000 1.065 46 M CA 3.963 59.289 55.300 0.043 0.000 1.114 46 M CB -0.681 31.972 32.600 0.089 0.000 1.361 46 M HN -0.111 8.140 8.290 0.076 0.085 0.408 47 R N -2.149 118.348 120.500 -0.004 0.000 2.193 47 R HA -0.231 4.292 4.340 -0.003 -0.184 0.229 47 R C 2.588 178.871 176.300 -0.028 0.000 1.110 47 R CA 2.996 59.090 56.100 -0.011 0.000 0.988 47 R CB -0.279 30.016 30.300 -0.009 0.000 0.871 47 R HN -0.513 7.759 8.270 0.003 0.000 0.458 48 M N -1.772 117.796 119.600 -0.052 0.000 2.159 48 M HA -0.293 4.155 4.480 -0.052 0.000 0.263 48 M C 1.429 177.698 176.300 -0.052 0.000 1.063 48 M CA 2.798 58.059 55.300 -0.064 0.000 1.110 48 M CB -0.701 31.835 32.600 -0.107 0.000 1.374 48 M HN -0.820 7.279 8.290 -0.064 0.153 0.411 49 L N -3.544 117.651 121.223 -0.047 0.000 2.179 49 L HA -0.045 4.276 4.340 -0.031 0.000 0.208 49 L C 1.493 178.355 176.870 -0.013 0.000 1.096 49 L CA 0.807 55.631 54.840 -0.027 0.000 0.779 49 L CB 0.019 42.070 42.059 -0.014 0.000 0.922 49 L HN -0.440 7.646 8.230 -0.052 0.112 0.443 50 G N -4.442 104.352 108.800 -0.010 0.000 2.318 50 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.172 50 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.172 50 G C -0.869 174.033 174.900 0.003 0.000 1.002 50 G CA -0.507 44.591 45.100 -0.004 0.000 0.697 50 G HN -0.639 7.547 8.290 -0.012 0.097 0.483 51 Q N 1.346 121.151 119.800 0.009 0.000 2.261 51 Q HA 0.056 4.405 4.340 0.014 0.000 0.252 51 Q C -1.402 174.607 176.000 0.016 0.000 0.915 51 Q CA -0.816 54.997 55.803 0.016 0.000 0.915 51 Q CB 1.568 30.323 28.738 0.027 0.000 1.204 51 Q HN -0.580 7.694 8.270 0.007 0.000 0.421 52 N N 4.688 123.397 118.700 0.015 0.000 2.898 52 N HA 0.386 5.135 4.740 0.015 0.000 0.245 52 N C -1.980 173.540 175.510 0.018 0.000 1.185 52 N CA -2.566 50.493 53.050 0.015 0.000 0.879 52 N CB 0.960 39.453 38.487 0.010 0.000 1.157 52 N HN 0.293 8.682 8.380 0.015 0.000 0.503 53 P HA 0.155 4.588 4.420 0.022 0.000 0.279 53 P C -1.587 175.726 177.300 0.021 0.000 1.282 53 P CA -0.984 62.131 63.100 0.025 0.000 0.788 53 P CB 2.012 33.733 31.700 0.035 0.000 1.139 54 T N -0.442 114.123 114.554 0.018 0.000 2.907 54 T HA 0.151 4.509 4.350 0.014 0.000 0.284 54 T C 0.883 175.593 174.700 0.017 0.000 1.004 54 T CA -1.086 61.023 62.100 0.015 0.000 1.063 54 T CB 1.472 70.347 68.868 0.012 0.000 0.992 54 T HN -0.011 8.240 8.240 0.018 0.000 0.483 55 K N 4.020 124.429 120.400 0.015 0.000 2.025 55 K HA -0.343 3.988 4.320 0.019 0.000 0.207 55 K C 2.043 178.650 176.600 0.012 0.000 1.049 55 K CA 4.409 60.705 56.287 0.015 0.000 0.933 55 K CB -0.282 32.225 32.500 0.013 0.000 0.714 55 K HN 0.610 8.867 8.250 0.013 0.000 0.438 56 E N -1.420 118.786 120.200 0.010 0.000 2.150 56 E HA -0.278 4.077 4.350 0.008 0.000 0.193 56 E C 2.095 178.699 176.600 0.007 0.000 0.985 56 E CA 2.784 59.189 56.400 0.008 0.000 0.814 56 E CB -0.752 28.952 29.700 0.007 0.000 0.752 56 E HN 0.338 8.704 8.360 0.010 0.000 0.466 57 E N -0.253 119.953 120.200 0.009 0.000 2.107 57 E HA -0.207 4.147 4.350 0.006 0.000 0.191 57 E C 2.079 178.683 176.600 0.007 0.000 0.982 57 E CA 2.325 58.730 56.400 0.008 0.000 0.809 57 E CB -0.293 29.413 29.700 0.010 0.000 0.756 57 E HN -0.008 8.246 8.360 0.010 0.112 0.459 58 L N -1.642 119.587 121.223 0.010 0.000 2.141 58 L HA -0.314 4.029 4.340 0.005 0.000 0.209 58 L C 1.657 178.527 176.870 0.002 0.000 1.094 58 L CA 2.703 57.548 54.840 0.008 0.000 0.763 58 L CB 0.041 42.110 42.059 0.018 0.000 0.908 58 L HN -0.256 7.898 8.230 0.013 0.084 0.437 59 D N -0.831 119.572 120.400 0.005 0.000 2.144 59 D HA -0.392 4.250 4.640 0.004 0.000 0.199 59 D C 1.596 177.896 176.300 0.000 0.000 0.984 59 D CA 3.627 57.629 54.000 0.004 0.000 0.834 59 D CB 0.054 40.858 40.800 0.006 0.000 0.955 59 D HN -0.221 8.043 8.370 0.007 0.110 0.465 60 A N -1.218 121.602 122.820 -0.000 0.000 1.968 60 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 60 A C 1.869 179.448 177.584 -0.007 0.000 1.169 60 A CA 2.887 54.923 52.037 -0.002 0.000 0.638 60 A CB -0.352 18.647 19.000 -0.001 0.000 0.812 60 A HN -0.766 7.281 8.150 0.002 0.104 0.446 61 I N -1.706 118.859 120.570 -0.009 0.000 2.361 61 I HA -0.487 3.674 4.170 -0.016 0.000 0.251 61 I C 1.860 177.964 176.117 -0.022 0.000 1.133 61 I CA 4.168 65.457 61.300 -0.017 0.000 1.413 61 I CB 0.080 38.067 38.000 -0.021 0.000 1.073 61 I HN -0.807 7.291 8.210 -0.006 0.109 0.424 62 I N -1.319 119.240 120.570 -0.017 0.000 2.480 62 I HA -0.475 3.683 4.170 -0.019 0.000 0.251 62 I C 1.501 177.614 176.117 -0.007 0.000 1.124 62 I CA 3.584 64.876 61.300 -0.013 0.000 1.444 62 I CB -0.309 37.688 38.000 -0.006 0.000 1.098 62 I HN -0.598 7.485 8.210 -0.013 0.119 0.428 63 E N 0.496 120.693 120.200 -0.005 0.000 2.097 63 E HA -0.427 4.078 4.350 -0.001 -0.155 0.196 63 E C 1.111 177.706 176.600 -0.008 0.000 1.000 63 E CA 3.176 59.574 56.400 -0.004 0.000 0.804 63 E CB -0.183 29.515 29.700 -0.003 0.000 0.740 63 E HN -0.380 7.902 8.360 -0.005 0.075 0.454 64 E N -3.176 117.016 120.200 -0.012 0.000 2.110 64 E HA -0.255 4.086 4.350 -0.015 0.000 0.193 64 E C 1.827 178.414 176.600 -0.021 0.000 0.988 64 E CA 2.380 58.770 56.400 -0.017 0.000 0.804 64 E CB 0.461 30.149 29.700 -0.019 0.000 0.745 64 E HN -0.716 7.629 8.360 -0.012 0.007 0.458 65 V N -4.563 115.339 119.914 -0.020 0.000 2.667 65 V HA -0.249 3.852 4.120 -0.032 0.000 0.252 65 V C 0.782 176.867 176.094 -0.015 0.000 1.065 65 V CA 1.655 63.941 62.300 -0.022 0.000 1.083 65 V CB -0.350 31.463 31.823 -0.016 0.000 0.692 65 V HN -0.918 7.159 8.190 -0.018 0.102 0.468 66 D N 0.868 121.264 120.400 -0.008 0.000 2.597 66 D HA -0.050 4.763 4.640 0.001 -0.172 0.228 66 D C 0.513 176.807 176.300 -0.009 0.000 1.120 66 D CA 0.551 54.549 54.000 -0.003 0.000 1.083 66 D CB -2.147 38.654 40.800 0.003 0.000 1.116 66 D HN -0.198 8.040 8.370 -0.007 0.127 0.487 67 E N 0.704 120.894 120.200 -0.016 0.000 2.077 67 E HA -0.301 4.038 4.350 -0.019 0.000 0.193 67 E C 1.107 177.699 176.600 -0.014 0.000 0.989 67 E CA 2.877 59.265 56.400 -0.019 0.000 0.800 67 E CB 0.033 29.715 29.700 -0.029 0.000 0.746 67 E HN 0.047 8.350 8.360 -0.018 0.046 0.452 68 D N -1.971 118.423 120.400 -0.010 0.000 2.162 68 D HA -0.050 4.585 4.640 -0.008 0.000 0.203 68 D C -0.154 176.145 176.300 -0.002 0.000 0.967 68 D CA 0.726 54.722 54.000 -0.006 0.000 0.840 68 D CB 0.665 41.463 40.800 -0.004 0.000 0.972 68 D HN -0.042 8.322 8.370 -0.011 0.000 0.482 69 G N -3.070 105.731 108.800 0.001 0.000 2.798 69 G HA2 -0.284 3.678 3.960 0.003 0.000 0.167 69 G HA3 -0.284 3.678 3.960 0.003 0.000 0.167 69 G C -0.368 174.537 174.900 0.009 0.000 1.082 69 G CA -0.041 45.061 45.100 0.003 0.000 0.905 69 G HN -0.317 7.974 8.290 0.001 0.000 0.514 70 S N 0.155 115.862 115.700 0.012 0.000 2.384 70 S HA -0.023 4.459 4.470 0.019 0.000 0.217 70 S C 0.741 175.353 174.600 0.020 0.000 1.041 70 S CA 1.194 59.406 58.200 0.020 0.000 0.948 70 S CB 1.008 64.225 63.200 0.028 0.000 0.872 70 S HN 0.013 8.330 8.310 0.011 0.000 0.512 71 G N -0.497 108.315 108.800 0.020 0.000 3.435 71 G HA2 -0.151 3.817 3.960 0.014 0.000 0.197 71 G HA3 -0.151 3.821 3.960 0.020 0.000 0.197 71 G C -1.723 173.192 174.900 0.023 0.000 1.497 71 G CA -0.057 45.054 45.100 0.019 0.000 1.043 71 G HN -0.441 8.187 8.290 0.020 -0.326 0.466 72 T N -0.879 113.696 114.554 0.034 0.000 2.893 72 T HA 0.051 4.420 4.350 0.031 0.000 0.279 72 T C -0.879 173.857 174.700 0.060 0.000 0.991 72 T CA -1.846 60.280 62.100 0.042 0.000 0.950 72 T CB 2.621 71.519 68.868 0.049 0.000 1.223 72 T HN -0.614 7.649 8.240 0.037 0.000 0.585 73 I N -0.298 120.320 120.570 0.080 0.000 2.385 73 I HA 0.039 4.271 4.170 0.104 0.000 0.294 73 I C -0.883 175.366 176.117 0.220 0.000 0.988 73 I CA -0.419 60.958 61.300 0.129 0.000 1.265 73 I CB 1.001 39.075 38.000 0.123 0.000 1.388 73 I HN 0.373 8.523 8.210 0.067 0.100 0.480 74 D N 4.320 124.852 120.400 0.220 0.000 2.494 74 D HA 0.231 5.172 4.640 0.290 -0.127 0.259 74 D C 0.150 176.606 176.300 0.260 0.000 1.109 74 D CA -0.585 53.561 54.000 0.244 0.000 1.040 74 D CB 2.612 43.492 40.800 0.133 0.000 1.175 74 D HN 0.089 8.559 8.370 0.166 0.000 0.584 75 F N 1.371 121.244 119.950 -0.128 0.000 2.128 75 F HA -0.308 3.357 4.527 -1.436 0.000 0.295 75 F C 0.965 176.645 175.800 -0.199 0.000 1.100 75 F CA 3.393 61.018 58.000 -0.626 0.000 1.260 75 F CB 0.662 39.289 39.000 -0.622 0.000 1.009 75 F HN 0.507 8.936 8.300 0.213 0.000 0.476 76 E N -1.552 118.543 120.200 -0.175 0.000 2.268 76 E HA -0.455 3.668 4.350 -0.377 0.000 0.195 76 E C 1.566 178.073 176.600 -0.155 0.000 0.995 76 E CA 3.461 59.731 56.400 -0.218 0.000 0.836 76 E CB -0.668 28.985 29.700 -0.077 0.000 0.763 76 E HN 0.450 8.819 8.360 0.014 0.000 0.491 77 E N -1.359 118.809 120.200 -0.053 0.000 2.107 77 E HA -0.258 4.062 4.350 -0.050 0.000 0.191 77 E C 1.317 177.908 176.600 -0.015 0.000 0.982 77 E CA 3.137 59.528 56.400 -0.015 0.000 0.809 77 E CB -0.173 29.562 29.700 0.058 0.000 0.756 77 E HN 0.095 8.303 8.360 -0.006 0.149 0.459 78 F N -0.517 119.352 119.950 -0.134 0.000 2.259 78 F HA -0.216 4.290 4.527 -0.035 0.000 0.298 78 F C 0.909 176.558 175.800 -0.252 0.000 1.088 78 F CA 2.549 60.486 58.000 -0.105 0.000 1.358 78 F CB 0.167 39.198 39.000 0.051 0.000 1.040 78 F HN -0.882 7.368 8.300 0.118 0.121 0.505 79 L N -1.642 119.295 121.223 -0.476 0.000 2.044 79 L HA -0.380 3.514 4.340 -0.743 0.000 0.205 79 L C 1.856 178.461 176.870 -0.442 0.000 1.075 79 L CA 3.116 57.625 54.840 -0.552 0.000 0.747 79 L CB -0.369 41.442 42.059 -0.413 0.000 0.903 79 L HN -0.351 7.541 8.230 -0.367 0.118 0.435 80 V N -0.983 118.745 119.914 -0.309 0.000 2.568 80 V HA -0.612 3.355 4.120 -0.255 0.000 0.253 80 V C 1.265 177.185 176.094 -0.289 0.000 1.072 80 V CA 3.901 66.048 62.300 -0.255 0.000 1.084 80 V CB 0.195 31.915 31.823 -0.172 0.000 0.676 80 V HN -0.025 8.006 8.190 -0.265 0.000 0.469 81 M N -2.136 117.269 119.600 -0.326 0.000 2.159 81 M HA -0.337 4.006 4.480 -0.227 0.000 0.263 81 M C 2.035 178.114 176.300 -0.367 0.000 1.063 81 M CA 3.653 58.768 55.300 -0.308 0.000 1.110 81 M CB -0.288 32.127 32.600 -0.308 0.000 1.374 81 M HN -0.727 7.226 8.290 -0.347 0.130 0.411 82 M N -0.580 118.715 119.600 -0.508 0.000 2.319 82 M HA -0.163 4.231 4.480 -0.401 -0.155 0.265 82 M C 2.021 178.081 176.300 -0.400 0.000 1.068 82 M CA 2.989 57.997 55.300 -0.487 0.000 1.118 82 M CB 0.256 32.422 32.600 -0.724 0.000 1.395 82 M HN -0.554 7.258 8.290 -0.618 0.107 0.435 83 V N -1.022 118.641 119.914 -0.419 0.000 2.809 83 V HA -0.364 3.329 4.120 -0.711 0.000 0.256 83 V C 0.646 176.489 176.094 -0.417 0.000 1.080 83 V CA 2.718 64.708 62.300 -0.516 0.000 1.102 83 V CB -0.340 31.210 31.823 -0.454 0.000 0.705 83 V HN -0.313 7.498 8.190 -0.412 0.133 0.475 84 R N -3.628 116.691 120.500 -0.302 0.000 2.426 84 R HA 0.054 4.260 4.340 -0.224 0.000 0.263 84 R C 0.380 176.570 176.300 -0.184 0.000 0.961 84 R CA -0.088 55.878 56.100 -0.222 0.000 1.086 84 R CB -0.554 29.640 30.300 -0.176 0.000 1.186 84 R HN -0.523 7.419 8.270 -0.298 0.149 0.537 85 Q N -4.433 115.247 119.800 -0.200 0.000 2.179 85 Q HA 0.240 4.511 4.340 -0.114 0.000 0.244 85 Q C 0.331 176.258 176.000 -0.121 0.000 0.808 85 Q CA 0.052 55.770 55.803 -0.141 0.000 0.955 85 Q CB 1.420 30.076 28.738 -0.136 0.000 1.141 85 Q HN -0.421 7.610 8.270 -0.251 0.088 0.485 86 M N 1.937 121.443 119.600 -0.158 0.000 2.563 86 M HA -0.077 4.376 4.480 -0.045 0.000 0.231 86 M C -1.002 175.250 176.300 -0.080 0.000 1.136 86 M CA -0.731 54.515 55.300 -0.091 0.000 1.026 86 M CB 0.369 32.927 32.600 -0.070 0.000 1.597 86 M HN -0.683 7.468 8.290 -0.231 0.000 0.495 87 K N 0.306 120.641 120.400 -0.107 0.000 2.079 87 K HA -0.240 4.030 4.320 -0.083 0.000 0.255 87 K C 0.462 177.033 176.600 -0.049 0.000 1.114 87 K CA 0.453 56.690 56.287 -0.083 0.000 1.056 87 K CB -1.573 30.871 32.500 -0.093 0.000 1.176 87 K HN -0.469 7.606 8.250 -0.128 0.099 0.353 88 E N 4.106 124.289 120.200 -0.028 0.000 2.169 88 E HA -0.522 3.819 4.350 -0.014 0.000 0.202 88 E C 1.617 178.197 176.600 -0.033 0.000 1.016 88 E CA 4.184 60.572 56.400 -0.020 0.000 0.817 88 E CB -0.249 29.446 29.700 -0.008 0.000 0.736 88 E HN 0.029 8.362 8.360 -0.018 0.015 0.462 89 D N -3.186 117.189 120.400 -0.042 0.000 2.092 89 D HA -0.263 4.340 4.640 -0.061 0.000 0.193 89 D C 1.913 178.182 176.300 -0.052 0.000 0.994 89 D CA 3.354 57.321 54.000 -0.054 0.000 0.828 89 D CB -0.285 40.481 40.800 -0.057 0.000 0.963 89 D HN 0.166 8.490 8.370 -0.041 0.022 0.450 90 A N -1.851 120.942 122.820 -0.045 0.000 2.119 90 A HA -0.068 4.234 4.320 -0.029 0.000 0.216 90 A C 1.285 178.857 177.584 -0.019 0.000 1.152 90 A CA 1.889 53.907 52.037 -0.032 0.000 0.708 90 A CB -0.436 18.542 19.000 -0.036 0.000 0.805 90 A HN -0.424 7.697 8.150 -0.048 0.000 0.460 91 K N -2.105 118.281 120.400 -0.022 0.000 2.155 91 K HA -0.219 4.098 4.320 -0.006 0.000 0.203 91 K C 2.193 178.794 176.600 0.002 0.000 1.052 91 K CA 2.415 58.697 56.287 -0.009 0.000 0.948 91 K CB 0.103 32.597 32.500 -0.010 0.000 0.728 91 K HN -0.397 7.659 8.250 -0.030 0.176 0.448 92 G N -2.442 106.351 108.800 -0.011 0.000 3.042 92 G HA2 0.122 4.090 3.960 0.013 0.000 0.212 92 G HA3 0.122 4.131 3.960 -0.030 -0.067 0.212 92 G C 0.140 175.046 174.900 0.009 0.000 1.166 92 G CA 0.347 45.444 45.100 -0.006 0.000 0.767 92 G HN -0.315 7.944 8.290 -0.025 0.016 0.546 93 K N -0.332 120.077 120.400 0.015 0.000 2.152 93 K HA -0.265 4.061 4.320 0.009 0.000 0.206 93 K C 0.838 177.558 176.600 0.200 0.000 1.048 93 K CA 1.982 58.313 56.287 0.073 0.000 0.933 93 K CB -0.767 31.769 32.500 0.060 0.000 0.721 93 K HN -0.852 7.210 8.250 0.002 0.189 0.447 94 S N -0.798 114.980 115.700 0.129 0.000 2.727 94 S HA -0.079 4.470 4.470 0.131 0.000 0.226 94 S C -0.487 174.210 174.600 0.161 0.000 0.963 94 S CA 0.308 58.584 58.200 0.128 0.000 0.950 94 S CB -0.048 63.196 63.200 0.073 0.000 0.779 94 S HN -0.306 8.029 8.310 0.081 0.024 0.532 95 E N 3.084 123.422 120.200 0.230 0.000 1.833 95 E HA -0.239 4.209 4.350 0.163 0.000 0.258 95 E C 0.232 177.019 176.600 0.311 0.000 1.257 95 E CA 0.820 57.369 56.400 0.248 0.000 1.003 95 E CB -0.969 28.873 29.700 0.237 0.000 1.068 95 E HN -0.498 7.799 8.360 0.231 0.201 0.422 96 E N 4.144 124.445 120.200 0.168 0.000 2.150 96 E HA -0.386 3.988 4.350 0.040 0.000 0.193 96 E C 1.664 178.341 176.600 0.128 0.000 0.985 96 E CA 3.227 59.685 56.400 0.096 0.000 0.814 96 E CB 0.059 29.788 29.700 0.049 0.000 0.752 96 E HN -0.161 8.262 8.360 0.130 0.014 0.466 97 E N -0.367 119.924 120.200 0.153 0.000 2.110 97 E HA -0.283 4.140 4.350 0.121 0.000 0.193 97 E C 1.847 178.604 176.600 0.262 0.000 0.988 97 E CA 2.783 59.279 56.400 0.160 0.000 0.804 97 E CB -0.678 29.102 29.700 0.134 0.000 0.745 97 E HN 0.271 8.702 8.360 0.143 0.016 0.458 98 L N -2.265 119.189 121.223 0.384 0.000 2.141 98 L HA -0.231 4.531 4.340 0.703 0.000 0.209 98 L C 1.856 179.150 176.870 0.708 0.000 1.094 98 L CA 3.403 58.659 54.840 0.695 0.000 0.763 98 L CB -0.431 42.068 42.059 0.735 0.000 0.908 98 L HN -0.256 8.084 8.230 0.341 0.094 0.437 99 A N -1.678 121.405 122.820 0.439 0.000 1.972 99 A HA -0.376 3.938 4.320 -0.009 0.000 0.219 99 A C 1.777 179.433 177.584 0.119 0.000 1.169 99 A CA 3.520 55.587 52.037 0.050 0.000 0.635 99 A CB -1.029 17.794 19.000 -0.295 0.000 0.810 99 A HN -0.181 8.085 8.150 0.379 0.112 0.446 100 N N -1.370 117.406 118.700 0.126 0.000 2.109 100 N HA -0.184 4.571 4.740 0.024 0.000 0.188 100 N C 2.063 177.612 175.510 0.066 0.000 1.034 100 N CA 2.578 55.669 53.050 0.068 0.000 0.846 100 N CB -0.547 37.975 38.487 0.059 0.000 1.010 100 N HN -0.747 7.605 8.380 0.159 0.123 0.425 101 C N -0.284 119.109 119.300 0.155 0.000 2.425 101 C HA -0.300 4.129 4.460 -0.052 0.000 0.277 101 C C 1.814 176.857 174.990 0.089 0.000 1.280 101 C CA 4.353 63.443 59.018 0.120 0.000 1.744 101 C CB -1.328 26.628 27.740 0.360 0.000 1.989 101 C HN -0.647 7.722 8.230 0.231 0.000 0.491 102 F N 1.715 121.582 119.950 -0.138 0.000 2.095 102 F HA -0.446 3.613 4.527 -0.780 0.000 0.298 102 F C 1.212 176.932 175.800 -0.132 0.000 1.104 102 F CA 3.438 61.120 58.000 -0.529 0.000 1.232 102 F CB -0.258 38.328 39.000 -0.690 0.000 0.987 102 F HN 0.645 8.974 8.300 0.255 0.124 0.475 103 R N -3.415 116.973 120.500 -0.186 0.000 2.148 103 R HA -0.248 4.221 4.340 -0.406 -0.372 0.227 103 R C 1.170 177.328 176.300 -0.235 0.000 1.103 103 R CA 2.292 58.238 56.100 -0.256 0.000 0.983 103 R CB -0.455 29.774 30.300 -0.117 0.000 0.874 103 R HN -0.616 7.663 8.270 0.016 0.000 0.451 104 I N -2.775 117.651 120.570 -0.240 0.000 2.179 104 I HA -0.308 3.734 4.170 -0.213 0.000 0.242 104 I C 1.469 177.399 176.117 -0.311 0.000 1.088 104 I CA 1.539 62.659 61.300 -0.300 0.000 1.357 104 I CB -0.681 37.066 38.000 -0.422 0.000 1.051 104 I HN -0.946 6.997 8.210 -0.206 0.143 0.409 105 F N -3.929 115.933 119.950 -0.147 0.000 2.126 105 F HA -0.313 4.179 4.527 -0.058 0.000 0.299 105 F C 0.279 175.977 175.800 -0.169 0.000 1.096 105 F CA 2.646 60.570 58.000 -0.127 0.000 1.255 105 F CB 0.215 39.142 39.000 -0.121 0.000 0.997 105 F HN -0.785 7.252 8.300 -0.437 0.000 0.479 106 D N -2.983 117.356 120.400 -0.102 0.000 2.517 106 D HA 0.053 4.654 4.640 -0.064 0.000 0.220 106 D C 0.842 177.076 176.300 -0.110 0.000 1.158 106 D CA -0.495 53.427 54.000 -0.130 0.000 0.992 106 D CB -1.674 38.982 40.800 -0.240 0.000 1.058 106 D HN -0.674 7.568 8.370 -0.215 0.000 0.516 107 K N 3.326 123.686 120.400 -0.067 0.000 2.439 107 K HA -0.220 4.052 4.320 -0.080 0.000 0.197 107 K C 0.551 177.117 176.600 -0.057 0.000 1.041 107 K CA 2.398 58.647 56.287 -0.064 0.000 0.970 107 K CB -0.174 32.300 32.500 -0.044 0.000 0.773 107 K HN 0.136 8.626 8.250 -0.037 -0.263 0.479 108 N N -3.166 115.501 118.700 -0.055 0.000 2.422 108 N HA -0.023 4.693 4.740 -0.040 0.000 0.181 108 N C -1.157 174.315 175.510 -0.064 0.000 1.080 108 N CA -0.079 52.942 53.050 -0.048 0.000 0.893 108 N CB -0.142 38.325 38.487 -0.034 0.000 0.973 108 N HN -0.341 7.942 8.380 -0.056 0.063 0.456 109 A N -2.320 120.446 122.820 -0.089 0.000 2.648 109 A HA -0.224 4.019 4.320 -0.128 0.000 0.297 109 A C -1.069 176.447 177.584 -0.113 0.000 1.467 109 A CA 0.973 52.947 52.037 -0.105 0.000 0.731 109 A CB -2.209 16.742 19.000 -0.081 0.000 1.085 109 A HN -0.447 7.477 8.150 -0.098 0.167 0.437 110 D N -1.585 118.733 120.400 -0.137 0.000 2.431 110 D HA 0.045 4.615 4.640 -0.118 0.000 0.227 110 D C 0.868 176.997 176.300 -0.286 0.000 1.030 110 D CA 0.553 54.465 54.000 -0.148 0.000 0.897 110 D CB 1.357 42.106 40.800 -0.084 0.000 1.058 110 D HN 0.167 8.449 8.370 -0.146 0.000 0.500 111 G N -0.723 107.862 108.800 -0.358 0.000 2.428 111 G HA2 -0.237 3.511 3.960 -0.353 0.000 0.199 111 G HA3 -0.237 3.206 3.960 -0.862 0.000 0.199 111 G C -1.430 173.090 174.900 -0.634 0.000 1.005 111 G CA -0.270 44.478 45.100 -0.587 0.000 0.671 111 G HN 0.318 8.441 8.290 -0.278 0.000 0.485 112 F N -2.301 117.664 119.950 0.026 0.000 2.620 112 F HA 0.484 5.162 4.527 0.252 0.000 0.320 112 F C -1.188 174.555 175.800 -0.096 0.000 1.069 112 F CA -2.213 55.833 58.000 0.076 0.000 0.953 112 F CB 3.473 42.570 39.000 0.161 0.000 1.322 112 F HN -0.753 7.322 8.300 -0.274 0.060 0.479 113 I N 1.180 121.832 120.570 0.137 0.000 2.396 113 I HA 0.032 4.188 4.170 -0.023 0.000 0.292 113 I C -0.990 175.178 176.117 0.085 0.000 0.999 113 I CA -1.124 60.196 61.300 0.033 0.000 1.310 113 I CB 1.245 39.247 38.000 0.003 0.000 1.404 113 I HN 0.723 9.110 8.210 0.295 0.000 0.496 114 D N 4.953 125.387 120.400 0.056 0.000 2.384 114 D HA 0.257 4.936 4.640 0.064 0.000 0.250 114 D C 0.818 177.140 176.300 0.037 0.000 1.029 114 D CA -0.315 53.717 54.000 0.053 0.000 0.990 114 D CB 2.668 43.496 40.800 0.046 0.000 1.175 114 D HN -0.021 8.373 8.370 0.040 0.000 0.532 115 I N 0.550 121.138 120.570 0.031 0.000 2.439 115 I HA -0.311 3.870 4.170 0.019 0.000 0.251 115 I C 1.594 177.725 176.117 0.024 0.000 1.139 115 I CA 3.381 64.695 61.300 0.023 0.000 1.438 115 I CB 0.353 38.364 38.000 0.018 0.000 1.085 115 I HN 0.602 8.831 8.210 0.032 0.000 0.427 116 E N -0.317 119.898 120.200 0.025 0.000 2.072 116 E HA -0.305 4.057 4.350 0.020 0.000 0.191 116 E C 2.037 178.653 176.600 0.026 0.000 0.985 116 E CA 3.029 59.443 56.400 0.022 0.000 0.801 116 E CB -1.300 28.412 29.700 0.019 0.000 0.750 116 E HN 0.359 8.717 8.360 0.026 0.017 0.452 117 E N -0.951 119.267 120.200 0.031 0.000 2.028 117 E HA -0.215 4.155 4.350 0.032 0.000 0.191 117 E C 2.484 179.120 176.600 0.059 0.000 0.988 117 E CA 2.725 59.149 56.400 0.040 0.000 0.799 117 E CB -0.396 29.329 29.700 0.042 0.000 0.755 117 E HN -0.021 8.358 8.360 0.031 0.000 0.447 118 L N -1.192 120.066 121.223 0.059 0.000 2.291 118 L HA -0.183 4.223 4.340 0.110 0.000 0.214 118 L C 1.882 178.781 176.870 0.049 0.000 1.120 118 L CA 2.205 57.084 54.840 0.066 0.000 0.799 118 L CB -0.094 41.981 42.059 0.027 0.000 0.925 118 L HN -0.252 8.007 8.230 0.047 0.000 0.446 119 G N -0.511 108.310 108.800 0.035 0.000 2.524 119 G HA2 -0.379 3.596 3.960 0.025 0.000 0.215 119 G HA3 -0.379 3.595 3.960 0.023 0.000 0.215 119 G C 0.969 175.886 174.900 0.028 0.000 1.239 119 G CA 2.283 47.400 45.100 0.027 0.000 0.798 119 G HN 0.295 8.391 8.290 0.033 0.214 0.557 120 E N 1.549 121.765 120.200 0.026 0.000 2.153 120 E HA -0.280 4.080 4.350 0.016 0.000 0.194 120 E C 2.679 179.295 176.600 0.028 0.000 0.988 120 E CA 2.481 58.894 56.400 0.021 0.000 0.811 120 E CB -0.373 29.338 29.700 0.017 0.000 0.746 120 E HN -0.789 7.587 8.360 0.026 0.000 0.466 121 I N -1.171 119.426 120.570 0.044 0.000 2.179 121 I HA -0.434 3.763 4.170 0.045 0.000 0.242 121 I C 1.876 178.028 176.117 0.057 0.000 1.088 121 I CA 3.683 65.019 61.300 0.060 0.000 1.357 121 I CB 0.080 38.144 38.000 0.107 0.000 1.051 121 I HN -0.700 7.523 8.210 0.049 0.017 0.409 122 L N -3.460 117.797 121.223 0.056 0.000 2.109 122 L HA -0.163 4.210 4.340 0.055 0.000 0.207 122 L C 2.170 179.054 176.870 0.022 0.000 1.086 122 L CA 3.111 57.977 54.840 0.045 0.000 0.760 122 L CB -0.384 41.699 42.059 0.040 0.000 0.910 122 L HN -0.300 7.964 8.230 0.057 0.000 0.437 123 R N -1.182 119.327 120.500 0.016 0.000 2.148 123 R HA -0.251 4.084 4.340 -0.010 0.000 0.223 123 R C 2.437 178.730 176.300 -0.013 0.000 1.088 123 R CA 2.882 58.981 56.100 -0.002 0.000 0.985 123 R CB -0.225 30.076 30.300 0.001 0.000 0.880 123 R HN 0.307 8.590 8.270 0.022 0.000 0.451 124 A N -2.539 120.281 122.820 -0.001 0.000 2.076 124 A HA -0.161 4.152 4.320 -0.012 0.000 0.220 124 A C 0.747 178.323 177.584 -0.013 0.000 1.160 124 A CA 2.130 54.163 52.037 -0.006 0.000 0.653 124 A CB -0.786 18.216 19.000 0.004 0.000 0.801 124 A HN 0.247 8.280 8.150 0.011 0.123 0.455 125 T N -3.159 111.389 114.554 -0.010 0.000 2.881 125 T HA -0.267 4.078 4.350 -0.007 0.000 0.270 125 T C 1.266 175.944 174.700 -0.037 0.000 1.068 125 T CA 1.731 63.822 62.100 -0.014 0.000 1.131 125 T CB 0.457 69.324 68.868 -0.003 0.000 0.871 125 T HN -0.727 7.467 8.240 -0.002 0.045 0.479 126 G N -0.352 108.410 108.800 -0.064 0.000 2.259 126 G HA2 -0.365 3.517 3.960 -0.130 0.000 0.217 126 G HA3 -0.365 3.539 3.960 -0.092 0.000 0.217 126 G C -0.610 174.177 174.900 -0.189 0.000 1.001 126 G CA -0.223 44.807 45.100 -0.116 0.000 0.627 126 G HN -0.407 7.719 8.290 -0.057 0.130 0.501 127 E N 0.782 120.912 120.200 -0.116 0.000 2.437 127 E HA -0.125 4.172 4.350 -0.090 0.000 0.263 127 E C 0.093 176.606 176.600 -0.145 0.000 1.030 127 E CA 0.490 56.831 56.400 -0.097 0.000 0.934 127 E CB 0.533 30.219 29.700 -0.022 0.000 0.943 127 E HN -0.106 8.136 8.360 -0.070 0.076 0.444 128 H N 3.130 122.206 119.070 0.009 0.000 3.092 128 H HA -0.027 4.534 4.556 0.008 0.000 0.263 128 H C -0.563 174.769 175.328 0.008 0.000 1.611 128 H CA -0.023 56.030 56.048 0.008 0.000 1.457 128 H CB -1.656 28.110 29.762 0.007 0.000 1.731 128 H HN 0.333 8.655 8.280 0.069 0.000 0.532 129 V N 3.552 123.514 119.914 0.081 0.000 2.863 129 V HA 0.127 4.283 4.120 0.060 0.000 0.307 129 V C -1.030 175.099 176.094 0.059 0.000 1.061 129 V CA -2.277 60.058 62.300 0.058 0.000 1.024 129 V CB 1.889 33.730 31.823 0.031 0.000 1.049 129 V HN -0.383 7.799 8.190 0.035 0.029 0.471 130 I N -0.373 120.222 120.570 0.043 0.000 2.460 130 I HA 0.390 4.585 4.170 0.042 0.000 0.298 130 I C 0.056 176.189 176.117 0.025 0.000 0.989 130 I CA -1.238 60.083 61.300 0.035 0.000 1.173 130 I CB 1.731 39.747 38.000 0.027 0.000 1.338 130 I HN -0.339 7.893 8.210 0.037 0.000 0.456 131 E N 4.246 124.460 120.200 0.023 0.000 2.204 131 E HA -0.369 3.991 4.350 0.018 0.000 0.194 131 E C 1.566 178.174 176.600 0.013 0.000 0.989 131 E CA 3.038 59.449 56.400 0.018 0.000 0.824 131 E CB -0.651 29.059 29.700 0.017 0.000 0.756 131 E HN 0.741 9.116 8.360 0.025 0.000 0.477 132 E N -1.293 118.914 120.200 0.013 0.000 2.150 132 E HA -0.304 4.050 4.350 0.008 0.000 0.193 132 E C 2.124 178.729 176.600 0.008 0.000 0.985 132 E CA 3.169 59.575 56.400 0.009 0.000 0.814 132 E CB -0.520 29.184 29.700 0.008 0.000 0.752 132 E HN 0.494 8.838 8.360 0.015 0.024 0.466 133 D N -0.871 119.535 120.400 0.010 0.000 2.183 133 D HA -0.153 4.490 4.640 0.005 0.000 0.205 133 D C 1.954 178.258 176.300 0.007 0.000 0.962 133 D CA 3.062 57.067 54.000 0.008 0.000 0.849 133 D CB 0.130 40.938 40.800 0.012 0.000 0.978 133 D HN -0.728 7.527 8.370 0.013 0.123 0.488 134 I N 0.357 120.933 120.570 0.010 0.000 2.202 134 I HA -0.540 3.634 4.170 0.006 0.000 0.242 134 I C 1.418 177.538 176.117 0.005 0.000 1.091 134 I CA 4.271 65.576 61.300 0.008 0.000 1.368 134 I CB 0.076 38.083 38.000 0.012 0.000 1.058 134 I HN -0.223 7.923 8.210 0.013 0.072 0.410 135 E N -0.433 119.771 120.200 0.006 0.000 2.058 135 E HA -0.469 3.884 4.350 0.005 0.000 0.194 135 E C 2.174 178.774 176.600 0.000 0.000 0.997 135 E CA 3.640 60.043 56.400 0.004 0.000 0.801 135 E CB -0.228 29.476 29.700 0.005 0.000 0.746 135 E HN 0.114 8.370 8.360 0.008 0.110 0.450 136 D N -0.502 119.898 120.400 0.000 0.000 2.144 136 D HA -0.243 4.395 4.640 -0.004 0.000 0.199 136 D C 2.463 178.759 176.300 -0.006 0.000 0.984 136 D CA 3.345 57.343 54.000 -0.003 0.000 0.834 136 D CB 0.272 41.071 40.800 -0.002 0.000 0.955 136 D HN -0.773 7.599 8.370 0.002 0.000 0.465 137 L N -0.154 121.065 121.223 -0.006 0.000 2.046 137 L HA -0.358 3.975 4.340 -0.012 0.000 0.208 137 L C 1.490 178.351 176.870 -0.014 0.000 1.077 137 L CA 3.207 58.041 54.840 -0.010 0.000 0.747 137 L CB -0.017 42.036 42.059 -0.009 0.000 0.896 137 L HN -0.299 7.834 8.230 -0.003 0.095 0.432 138 M N -1.884 117.710 119.600 -0.011 0.000 2.099 138 M HA -0.449 4.021 4.480 -0.016 0.000 0.262 138 M C 1.697 177.989 176.300 -0.013 0.000 1.067 138 M CA 4.021 59.314 55.300 -0.011 0.000 1.124 138 M CB 0.035 32.633 32.600 -0.005 0.000 1.353 138 M HN -0.457 7.829 8.290 -0.007 0.000 0.410 139 K N -3.551 116.842 120.400 -0.010 0.000 2.365 139 K HA -0.144 4.343 4.320 -0.014 -0.175 0.199 139 K C 1.096 177.686 176.600 -0.016 0.000 1.045 139 K CA 2.222 58.501 56.287 -0.012 0.000 0.962 139 K CB -0.724 31.771 32.500 -0.009 0.000 0.759 139 K HN -0.645 7.600 8.250 -0.008 0.000 0.469 140 D N -1.364 119.026 120.400 -0.016 0.000 2.271 140 D HA 0.020 4.649 4.640 -0.018 0.000 0.206 140 D C 0.923 177.208 176.300 -0.025 0.000 0.967 140 D CA 2.053 56.042 54.000 -0.019 0.000 0.867 140 D CB 0.750 41.540 40.800 -0.017 0.000 0.960 140 D HN -0.249 7.960 8.370 -0.015 0.152 0.509 141 S N -2.326 113.357 115.700 -0.027 0.000 2.425 141 S HA -0.047 4.400 4.470 -0.038 0.000 0.225 141 S C -0.369 174.209 174.600 -0.036 0.000 1.024 141 S CA 2.528 60.707 58.200 -0.035 0.000 0.951 141 S CB 1.054 64.231 63.200 -0.038 0.000 0.796 141 S HN -0.579 7.620 8.310 -0.024 0.097 0.498 142 D N 0.649 121.030 120.400 -0.031 0.000 2.339 142 D HA 0.048 4.885 4.640 -0.039 -0.221 0.241 142 D C -0.154 176.126 176.300 -0.033 0.000 1.183 142 D CA 0.370 54.349 54.000 -0.034 0.000 0.859 142 D CB 0.762 41.544 40.800 -0.031 0.000 1.067 142 D HN -0.831 7.523 8.370 -0.026 0.000 0.484 143 K N 4.961 125.339 120.400 -0.037 0.000 2.148 143 K HA -0.184 4.118 4.320 -0.030 0.000 0.204 143 K C 1.290 177.871 176.600 -0.032 0.000 1.050 143 K CA 2.382 58.648 56.287 -0.033 0.000 0.942 143 K CB 0.074 32.553 32.500 -0.036 0.000 0.724 143 K HN 0.292 8.632 8.250 -0.042 -0.115 0.446 144 N N -3.333 115.346 118.700 -0.036 0.000 2.409 144 N HA -0.030 4.692 4.740 -0.030 0.000 0.174 144 N C -0.786 174.705 175.510 -0.032 0.000 1.037 144 N CA -0.183 52.847 53.050 -0.034 0.000 0.898 144 N CB 0.864 39.326 38.487 -0.041 0.000 1.010 144 N HN -0.263 8.076 8.380 -0.041 0.017 0.445 145 N N -2.399 116.281 118.700 -0.033 0.000 2.471 145 N HA -0.227 4.496 4.740 -0.027 0.000 0.286 145 N C -1.292 174.199 175.510 -0.031 0.000 1.327 145 N CA 1.064 54.097 53.050 -0.028 0.000 0.657 145 N CB -0.566 37.908 38.487 -0.021 0.000 0.901 145 N HN -0.284 8.181 8.380 -0.037 -0.107 0.531 146 D N 1.429 121.804 120.400 -0.040 0.000 2.388 146 D HA 0.081 4.699 4.640 -0.036 0.000 0.208 146 D C 0.033 176.315 176.300 -0.030 0.000 1.035 146 D CA -0.431 53.543 54.000 -0.045 0.000 0.875 146 D CB 0.710 41.462 40.800 -0.080 0.000 0.984 146 D HN 0.342 8.804 8.370 -0.045 -0.119 0.508 147 G N -2.410 106.377 108.800 -0.022 0.000 2.697 147 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.200 147 G HA3 -0.226 3.735 3.960 0.003 0.000 0.200 147 G C -1.457 173.448 174.900 0.008 0.000 1.106 147 G CA -0.400 44.698 45.100 -0.003 0.000 0.748 147 G HN 0.127 8.401 8.290 -0.026 0.000 0.503 148 R N -0.393 120.109 120.500 0.003 0.000 2.902 148 R HA 0.440 4.859 4.340 0.052 -0.048 0.258 148 R C -1.136 175.177 176.300 0.022 0.000 1.071 148 R CA -1.162 54.962 56.100 0.040 0.000 1.024 148 R CB 2.454 32.816 30.300 0.105 0.000 1.184 148 R HN -0.479 7.776 8.270 -0.025 0.000 0.492 149 I N 2.261 122.890 120.570 0.099 0.000 2.315 149 I HA 0.107 4.315 4.170 0.064 0.000 0.291 149 I C -0.943 175.361 176.117 0.311 0.000 1.006 149 I CA -0.512 60.875 61.300 0.146 0.000 1.265 149 I CB 1.135 39.241 38.000 0.177 0.000 1.387 149 I HN 0.444 8.730 8.210 0.126 0.000 0.475 150 D N 7.426 127.920 120.400 0.156 0.000 2.487 150 D HA 0.235 5.425 4.640 0.917 0.000 0.262 150 D C 0.526 176.901 176.300 0.125 0.000 1.130 150 D CA -1.183 52.974 54.000 0.263 0.000 1.038 150 D CB 2.093 42.682 40.800 -0.351 0.000 1.142 150 D HN 0.141 8.524 8.370 0.021 0.000 0.575 151 F N 0.483 120.193 119.950 -0.400 0.000 2.269 151 F HA -0.381 3.314 4.527 -1.388 0.000 0.301 151 F C 0.540 176.213 175.800 -0.211 0.000 1.082 151 F CA 3.452 60.960 58.000 -0.820 0.000 1.360 151 F CB 0.311 38.871 39.000 -0.734 0.000 1.041 151 F HN 0.642 9.095 8.300 0.255 0.000 0.512 152 D N -2.743 117.574 120.400 -0.138 0.000 2.078 152 D HA -0.350 4.175 4.640 -0.191 0.000 0.193 152 D C 2.325 178.512 176.300 -0.190 0.000 0.990 152 D CA 4.797 58.700 54.000 -0.160 0.000 0.827 152 D CB -0.409 40.346 40.800 -0.074 0.000 0.975 152 D HN -0.046 8.289 8.370 -0.013 0.027 0.451 153 E N -0.001 120.132 120.200 -0.112 0.000 2.204 153 E HA -0.244 4.043 4.350 -0.104 0.000 0.194 153 E C 1.435 177.985 176.600 -0.084 0.000 0.989 153 E CA 2.189 58.539 56.400 -0.083 0.000 0.824 153 E CB -0.370 29.310 29.700 -0.033 0.000 0.756 153 E HN -0.026 8.285 8.360 -0.082 0.000 0.477 154 F N 0.147 119.945 119.950 -0.252 0.000 2.202 154 F HA -0.342 4.136 4.527 -0.082 0.000 0.301 154 F C 1.033 176.653 175.800 -0.301 0.000 1.082 154 F CA 3.295 61.157 58.000 -0.230 0.000 1.313 154 F CB 0.005 38.813 39.000 -0.320 0.000 1.024 154 F HN -0.082 8.096 8.300 -0.007 0.118 0.495 155 L N -1.857 119.115 121.223 -0.419 0.000 1.970 155 L HA -0.371 3.722 4.340 -0.412 0.000 0.212 155 L C 2.398 179.085 176.870 -0.305 0.000 1.071 155 L CA 2.760 57.366 54.840 -0.391 0.000 0.751 155 L CB -0.483 41.382 42.059 -0.324 0.000 0.889 155 L HN -0.857 7.100 8.230 -0.414 0.024 0.432 156 K N -2.882 117.378 120.400 -0.234 0.000 2.217 156 K HA -0.246 4.146 4.320 -0.159 -0.168 0.202 156 K C 2.216 178.693 176.600 -0.205 0.000 1.051 156 K CA 2.321 58.501 56.287 -0.179 0.000 0.952 156 K CB -0.252 32.171 32.500 -0.129 0.000 0.736 156 K HN -0.529 7.590 8.250 -0.218 0.000 0.453 157 M N -1.824 117.618 119.600 -0.263 0.000 2.117 157 M HA -0.320 4.051 4.480 -0.182 0.000 0.262 157 M C 0.635 176.730 176.300 -0.341 0.000 1.065 157 M CA 3.507 58.642 55.300 -0.275 0.000 1.114 157 M CB 0.547 32.979 32.600 -0.280 0.000 1.361 157 M HN -0.286 7.727 8.290 -0.272 0.114 0.408 158 M N -5.436 113.868 119.600 -0.493 0.000 2.419 158 M HA 0.073 4.396 4.480 -0.262 0.000 0.252 158 M C 0.539 176.708 176.300 -0.219 0.000 1.143 158 M CA -0.066 55.011 55.300 -0.372 0.000 0.985 158 M CB 0.352 32.633 32.600 -0.531 0.000 1.489 158 M HN -0.520 7.402 8.290 -0.614 0.000 0.484 159 E N -0.185 119.898 120.200 -0.196 0.000 2.028 159 E HA -0.144 4.138 4.350 -0.113 0.000 0.190 159 E C 1.014 177.563 176.600 -0.086 0.000 0.984 159 E CA 1.477 57.802 56.400 -0.125 0.000 0.800 159 E CB 0.685 30.315 29.700 -0.116 0.000 0.758 159 E HN -0.596 7.421 8.360 -0.225 0.208 0.448 160 G N -0.465 108.285 108.800 -0.083 0.000 3.418 160 G HA2 0.243 4.220 3.960 -0.045 0.000 0.325 160 G HA3 0.243 4.173 3.960 -0.049 0.000 0.325 160 G C -1.186 173.683 174.900 -0.052 0.000 1.556 160 G CA -0.269 44.798 45.100 -0.055 0.000 1.047 160 G HN -0.320 7.910 8.290 -0.100 0.000 0.500 161 V N 4.372 124.260 119.914 -0.044 0.000 2.169 161 V HA 0.194 4.292 4.120 -0.036 0.000 0.271 161 V C -0.702 175.384 176.094 -0.013 0.000 1.372 161 V CA -1.145 61.137 62.300 -0.030 0.000 1.348 161 V CB -2.150 29.659 31.823 -0.023 0.000 1.379 161 V HN 0.212 8.378 8.190 -0.041 0.000 0.491 162 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 162 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 162 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 162 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 162 Q HN 0.000 8.206 8.270 -0.021 0.051 0.481