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 2cs2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSK AEKTLGDFAA EYAKSNRSTC KGCMEKIEKG QVRLSKKMVD DATA SEQUENCE PEKPQLGMID RWYHPGCFVK NREELGFRPE YSASQLKGFS LLATEDKEAL DATA SEQUENCE KKQLPGVKSE GKRKGDEVDG VDEVAKKKSG PSSG 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 2.423 118.124 115.700 0.003 0.000 2.614 2 S HA 0.257 4.727 4.470 -0.000 0.000 0.288 2 S C -0.390 174.213 174.600 0.005 0.000 1.137 2 S CA -0.098 58.103 58.200 0.003 0.000 0.992 2 S CB 2.631 65.834 63.200 0.004 0.000 1.026 2 S HN 0.022 8.334 8.310 0.004 0.000 0.486 3 S N 3.506 119.208 115.700 0.003 0.000 2.737 3 S HA -0.052 4.421 4.470 0.005 0.000 0.315 3 S C 0.529 175.135 174.600 0.011 0.000 1.236 3 S CA 0.413 58.617 58.200 0.005 0.000 1.093 3 S CB 0.617 63.819 63.200 0.003 0.000 0.832 3 S HN 0.235 8.545 8.310 0.000 0.000 0.507 4 G N 3.738 112.545 108.800 0.012 0.000 2.528 4 G HA2 0.105 4.078 3.960 0.021 0.000 0.289 4 G HA3 0.105 4.074 3.960 0.014 0.000 0.289 4 G C -1.065 173.847 174.900 0.021 0.000 1.192 4 G CA -0.641 44.470 45.100 0.017 0.000 0.921 4 G HN -0.012 8.284 8.290 0.010 0.000 0.512 5 S N -0.579 115.136 115.700 0.026 0.000 2.474 5 S HA -0.015 4.474 4.470 0.032 0.000 0.276 5 S C 0.013 174.624 174.600 0.019 0.000 1.227 5 S CA -0.141 58.077 58.200 0.029 0.000 1.050 5 S CB 0.645 63.868 63.200 0.037 0.000 0.939 5 S HN -0.032 8.294 8.310 0.026 0.000 0.490 6 S N 5.691 121.402 115.700 0.018 0.000 2.549 6 S HA -0.078 4.399 4.470 0.011 0.000 0.286 6 S C 0.559 175.166 174.600 0.011 0.000 1.314 6 S CA 0.065 58.273 58.200 0.013 0.000 1.062 6 S CB 0.762 63.970 63.200 0.013 0.000 0.865 6 S HN 0.242 8.564 8.310 0.021 0.000 0.498 7 G N 4.327 113.131 108.800 0.008 0.000 2.807 7 G HA2 0.088 4.050 3.960 0.004 0.000 0.316 7 G HA3 0.088 4.049 3.960 0.003 0.000 0.316 7 G C -1.166 173.737 174.900 0.005 0.000 0.900 7 G CA -0.234 44.869 45.100 0.005 0.000 1.499 7 G HN 0.342 8.636 8.290 0.007 0.000 0.484 8 G N 2.824 111.628 108.800 0.006 0.000 3.967 8 G HA2 -0.129 3.834 3.960 0.005 0.000 0.275 8 G HA3 -0.129 3.835 3.960 0.007 0.000 0.275 8 G C -1.074 173.832 174.900 0.009 0.000 3.717 8 G CA 0.319 45.423 45.100 0.007 0.000 0.565 8 G HN -0.234 8.060 8.290 0.008 0.000 0.255 9 S N 1.134 116.839 115.700 0.008 0.000 2.608 9 S HA 0.178 4.656 4.470 0.014 0.000 0.291 9 S C -0.147 174.459 174.600 0.011 0.000 1.146 9 S CA -0.889 57.318 58.200 0.011 0.000 1.043 9 S CB 1.383 64.589 63.200 0.009 0.000 1.037 9 S HN -0.280 8.033 8.310 0.005 0.000 0.520 10 K N 4.275 124.684 120.400 0.015 0.000 2.478 10 K HA 0.188 4.516 4.320 0.013 0.000 0.236 10 K C -1.790 174.821 176.600 0.019 0.000 1.021 10 K CA -0.182 56.114 56.287 0.015 0.000 1.010 10 K CB -0.369 32.141 32.500 0.016 0.000 1.331 10 K HN 0.371 8.631 8.250 0.017 0.000 0.470 11 A N 3.004 125.834 122.820 0.017 0.000 2.549 11 A HA 0.229 4.564 4.320 0.025 0.000 0.297 11 A C -1.691 175.904 177.584 0.018 0.000 1.061 11 A CA 0.381 52.430 52.037 0.021 0.000 0.690 11 A CB 2.150 21.163 19.000 0.021 0.000 1.287 11 A HN 0.264 8.422 8.150 0.013 0.000 0.402 12 E N -0.016 120.197 120.200 0.022 0.000 2.399 12 E HA 0.032 4.392 4.350 0.016 0.000 0.206 12 E C -0.034 176.580 176.600 0.023 0.000 0.812 12 E CA 0.350 56.761 56.400 0.020 0.000 1.138 12 E CB 0.985 30.697 29.700 0.020 0.000 1.140 12 E HN 0.561 8.937 8.360 0.026 0.000 0.536 13 K N -0.656 119.761 120.400 0.029 0.000 2.934 13 K HA 0.355 4.694 4.320 0.031 0.000 0.210 13 K C -1.411 175.212 176.600 0.039 0.000 1.122 13 K CA -0.050 56.257 56.287 0.033 0.000 1.033 13 K CB 0.542 33.063 32.500 0.035 0.000 0.779 13 K HN -0.400 7.869 8.250 0.031 0.000 0.459 14 T N 0.752 115.327 114.554 0.035 0.000 2.887 14 T HA 0.171 4.550 4.350 0.049 0.000 0.288 14 T C -0.929 173.787 174.700 0.028 0.000 1.021 14 T CA -0.504 61.620 62.100 0.040 0.000 1.000 14 T CB 2.163 71.059 68.868 0.046 0.000 1.034 14 T HN -0.589 7.609 8.240 0.028 0.059 0.467 15 L N 4.986 126.232 121.223 0.040 0.000 2.281 15 L HA 0.138 4.469 4.340 -0.015 0.000 0.285 15 L C 0.186 177.071 176.870 0.026 0.000 1.074 15 L CA -0.323 54.534 54.840 0.029 0.000 0.817 15 L CB 0.273 42.387 42.059 0.092 0.000 1.168 15 L HN -0.085 8.180 8.230 0.059 0.000 0.434 16 G N 2.160 110.940 108.800 -0.035 0.000 2.456 16 G HA2 -0.291 3.648 3.960 -0.035 0.000 0.213 16 G HA3 -0.291 3.626 3.960 -0.072 0.000 0.213 16 G C 1.086 175.906 174.900 -0.133 0.000 1.215 16 G CA 1.334 46.396 45.100 -0.063 0.000 0.805 16 G HN 0.557 8.817 8.290 -0.050 0.000 0.537 17 D N 1.089 121.343 120.400 -0.243 0.000 2.218 17 D HA -0.356 4.081 4.640 -0.339 0.000 0.194 17 D C -0.605 175.387 176.300 -0.514 0.000 1.007 17 D CA 2.180 55.912 54.000 -0.447 0.000 0.879 17 D CB -0.514 39.879 40.800 -0.678 0.000 0.918 17 D HN 0.250 8.493 8.370 -0.213 0.000 0.449 18 F N -0.992 118.923 119.950 -0.059 0.000 2.404 18 F HA 0.739 5.429 4.527 -0.099 -0.223 0.354 18 F C -1.497 174.240 175.800 -0.105 0.000 1.122 18 F CA -1.577 56.385 58.000 -0.063 0.000 1.080 18 F CB 1.277 40.317 39.000 0.067 0.000 1.131 18 F HN -0.770 7.427 8.300 -0.142 0.018 0.471 19 A N 2.760 125.571 122.820 -0.015 0.000 2.449 19 A HA 0.419 4.830 4.320 0.015 -0.082 0.302 19 A C -2.922 174.625 177.584 -0.061 0.000 1.048 19 A CA -1.251 50.767 52.037 -0.031 0.000 0.708 19 A CB 3.921 22.893 19.000 -0.045 0.000 1.274 19 A HN 0.401 8.502 8.150 -0.083 0.000 0.410 20 A N 1.978 124.787 122.820 -0.019 0.000 2.393 20 A HA 1.144 5.632 4.320 -0.020 -0.181 0.306 20 A C -2.240 175.326 177.584 -0.030 0.000 1.050 20 A CA -1.589 50.429 52.037 -0.032 0.000 0.724 20 A CB 3.338 22.300 19.000 -0.063 0.000 1.248 20 A HN 0.504 8.660 8.150 0.010 0.000 0.424 21 E N -0.116 120.054 120.200 -0.050 0.000 2.422 21 E HA 0.201 4.363 4.350 -0.313 0.000 0.280 21 E C -2.362 174.142 176.600 -0.161 0.000 1.091 21 E CA -1.365 54.946 56.400 -0.148 0.000 0.849 21 E CB 3.093 32.787 29.700 -0.011 0.000 1.353 21 E HN 0.642 9.000 8.360 -0.003 0.000 0.449 22 Y N -0.924 119.373 120.300 -0.004 0.000 2.511 22 Y HA -0.192 4.345 4.550 -0.021 0.000 0.332 22 Y C 0.621 176.474 175.900 -0.078 0.000 1.177 22 Y CA 1.154 59.235 58.100 -0.031 0.000 1.422 22 Y CB 0.085 38.527 38.460 -0.031 0.000 1.271 22 Y HN 0.345 8.470 8.280 -0.260 0.000 0.550 23 A N 4.787 127.641 122.820 0.057 0.000 2.639 23 A HA -0.150 4.045 4.320 -0.209 0.000 0.295 23 A C 0.659 178.196 177.584 -0.078 0.000 1.443 23 A CA 0.267 52.248 52.037 -0.093 0.000 1.117 23 A CB -0.694 18.245 19.000 -0.101 0.000 1.098 23 A HN 0.333 8.550 8.150 0.113 0.000 0.552 24 K N 4.499 124.837 120.400 -0.103 0.000 2.077 24 K HA -0.333 3.964 4.320 -0.038 0.000 0.213 24 K C -0.981 175.564 176.600 -0.091 0.000 1.051 24 K CA 2.438 58.677 56.287 -0.079 0.000 0.929 24 K CB 0.034 32.480 32.500 -0.090 0.000 0.715 24 K HN 0.094 8.259 8.250 -0.141 0.000 0.451 25 S N -6.719 108.901 115.700 -0.133 0.000 2.627 25 S HA 0.106 4.526 4.470 -0.084 0.000 0.283 25 S C -1.585 172.936 174.600 -0.131 0.000 1.127 25 S CA -1.248 56.884 58.200 -0.113 0.000 0.863 25 S CB 2.553 65.690 63.200 -0.105 0.000 1.121 25 S HN -0.589 7.607 8.310 -0.189 0.000 0.479 26 N N -2.115 116.529 118.700 -0.093 0.000 2.758 26 N HA 0.200 5.085 4.740 -0.099 -0.205 0.293 26 N C -0.103 175.356 175.510 -0.085 0.000 1.273 26 N CA -0.643 52.358 53.050 -0.083 0.000 1.022 26 N CB -0.323 38.137 38.487 -0.045 0.000 1.334 26 N HN 0.370 8.705 8.380 -0.075 0.000 0.519 27 R N -0.598 119.830 120.500 -0.119 0.000 2.074 27 R HA 0.018 4.316 4.340 -0.070 0.000 0.218 27 R C 0.823 177.056 176.300 -0.112 0.000 1.137 27 R CA 0.105 56.144 56.100 -0.101 0.000 0.998 27 R CB 0.010 30.249 30.300 -0.103 0.000 0.895 27 R HN -0.399 7.685 8.270 -0.154 0.093 0.442 28 S N 0.243 115.830 115.700 -0.189 0.000 2.569 28 S HA -0.014 4.390 4.470 -0.110 0.000 0.274 28 S C -1.045 173.480 174.600 -0.125 0.000 1.353 28 S CA 0.774 58.862 58.200 -0.187 0.000 1.023 28 S CB 0.969 63.918 63.200 -0.418 0.000 0.876 28 S HN -0.029 8.128 8.310 -0.255 0.000 0.540 29 T N 4.141 118.650 114.554 -0.075 0.000 2.971 29 T HA 0.095 4.427 4.350 -0.031 0.000 0.304 29 T C -1.237 173.428 174.700 -0.059 0.000 1.038 29 T CA -0.072 62.005 62.100 -0.039 0.000 1.007 29 T CB 2.335 71.202 68.868 -0.003 0.000 1.055 29 T HN -0.053 8.157 8.240 -0.050 0.000 0.451 30 C N 6.936 126.219 119.300 -0.028 0.000 2.703 30 C HA 0.000 4.506 4.460 -0.300 -0.226 0.411 30 C C 0.441 175.437 174.990 0.009 0.000 1.290 30 C CA -0.328 58.656 59.018 -0.056 0.000 2.054 30 C CB 1.710 29.587 27.740 0.228 0.000 2.732 30 C HN 0.114 8.376 8.230 0.054 0.000 0.650 31 K N 4.005 124.402 120.400 -0.006 0.000 2.370 31 K HA 0.071 4.441 4.320 0.084 0.000 0.194 31 K C 1.623 178.358 176.600 0.224 0.000 1.070 31 K CA 1.156 57.517 56.287 0.124 0.000 0.998 31 K CB 0.197 32.790 32.500 0.155 0.000 0.911 31 K HN 0.717 8.859 8.250 -0.180 0.000 0.533 32 G N -0.246 108.759 108.800 0.342 0.000 2.421 32 G HA2 -0.182 3.907 3.960 0.215 0.000 0.217 32 G HA3 -0.182 3.965 3.960 0.311 0.000 0.217 32 G C 0.254 175.258 174.900 0.174 0.000 1.143 32 G CA 1.425 46.685 45.100 0.267 0.000 0.784 32 G HN 0.149 8.711 8.290 0.454 0.000 0.541 33 C N -5.406 113.999 119.300 0.174 0.000 3.559 33 C HA 0.369 4.878 4.460 0.083 0.000 0.314 33 C C -0.202 174.841 174.990 0.087 0.000 1.419 33 C CA -2.512 56.569 59.018 0.105 0.000 1.775 33 C CB 1.687 29.468 27.740 0.068 0.000 2.430 33 C HN -0.753 7.591 8.230 0.223 0.020 0.686 34 M N 0.107 119.771 119.600 0.108 0.000 2.297 34 M HA -0.301 4.403 4.480 0.077 -0.177 0.200 34 M C -1.503 174.840 176.300 0.071 0.000 0.414 34 M CA 1.072 56.419 55.300 0.079 0.000 0.449 34 M CB -1.766 30.869 32.600 0.058 0.000 1.436 34 M HN -0.400 7.881 8.290 0.137 0.091 0.912 35 E N -1.958 118.306 120.200 0.107 0.000 2.272 35 E HA 0.288 4.672 4.350 0.057 0.000 0.269 35 E C -1.254 175.438 176.600 0.153 0.000 0.877 35 E CA -1.829 54.624 56.400 0.089 0.000 0.755 35 E CB 3.316 33.029 29.700 0.022 0.000 1.192 35 E HN -0.462 7.995 8.360 0.162 0.000 0.422 36 K N 1.881 122.336 120.400 0.093 0.000 2.494 36 K HA -0.189 4.162 4.320 0.052 0.000 0.273 36 K C 0.153 176.854 176.600 0.167 0.000 0.970 36 K CA 0.814 57.150 56.287 0.081 0.000 0.963 36 K CB 0.086 32.607 32.500 0.035 0.000 0.913 36 K HN 0.381 8.666 8.250 0.059 0.000 0.502 37 I N 3.445 124.066 120.570 0.084 0.000 2.307 37 I HA 0.184 4.570 4.170 0.360 0.000 0.287 37 I C -0.478 175.658 176.117 0.033 0.000 1.054 37 I CA -1.365 59.990 61.300 0.090 0.000 1.218 37 I CB 0.032 37.937 38.000 -0.158 0.000 1.398 37 I HN -0.329 7.882 8.210 0.001 0.000 0.475 38 E N 7.931 128.176 120.200 0.076 0.000 2.502 38 E HA -0.244 4.113 4.350 0.013 0.000 0.261 38 E C -0.708 175.897 176.600 0.008 0.000 0.974 38 E CA 0.640 57.059 56.400 0.032 0.000 0.936 38 E CB 0.760 30.484 29.700 0.040 0.000 0.926 38 E HN 0.247 8.688 8.360 0.135 0.000 0.459 39 K N 3.034 123.424 120.400 -0.016 0.000 2.469 39 K HA -0.482 3.948 4.320 -0.045 -0.137 0.274 39 K C 1.798 178.392 176.600 -0.009 0.000 0.983 39 K CA 1.576 57.845 56.287 -0.029 0.000 0.974 39 K CB 0.273 32.749 32.500 -0.040 0.000 0.913 39 K HN 0.150 8.389 8.250 -0.018 0.000 0.493 40 G N 7.159 115.959 108.800 0.001 0.000 2.579 40 G HA2 -0.442 3.506 3.960 -0.019 0.000 0.222 40 G HA3 -0.442 3.502 3.960 -0.026 0.000 0.222 40 G C -0.613 174.356 174.900 0.116 0.000 1.201 40 G CA 0.317 45.424 45.100 0.012 0.000 0.710 40 G HN 0.735 8.905 8.290 -0.003 0.117 0.516 41 Q N 1.907 121.763 119.800 0.093 0.000 2.263 41 Q HA -0.187 4.237 4.340 0.140 0.000 0.289 41 Q C 0.694 176.782 176.000 0.146 0.000 1.061 41 Q CA 0.074 55.954 55.803 0.128 0.000 0.927 41 Q CB 0.247 29.055 28.738 0.116 0.000 1.154 41 Q HN -0.455 7.751 8.270 0.056 0.097 0.378 42 V N 5.034 125.048 119.914 0.167 0.000 2.928 42 V HA -0.369 3.764 4.120 0.021 0.000 0.307 42 V C -0.932 175.187 176.094 0.042 0.000 1.105 42 V CA 2.401 64.740 62.300 0.065 0.000 1.223 42 V CB -0.113 31.718 31.823 0.013 0.000 0.930 42 V HN 0.353 8.656 8.190 0.189 0.000 0.499 43 R N 1.150 121.653 120.500 0.006 0.000 2.739 43 R HA 0.383 4.744 4.340 0.034 0.000 0.271 43 R C -2.413 173.928 176.300 0.069 0.000 1.010 43 R CA -1.571 54.552 56.100 0.039 0.000 0.897 43 R CB 3.244 33.554 30.300 0.018 0.000 1.236 43 R HN 0.081 8.331 8.270 -0.033 0.000 0.466 44 L N -1.001 120.253 121.223 0.052 0.000 2.309 44 L HA 1.017 5.497 4.340 -0.055 -0.173 0.261 44 L C -1.044 175.782 176.870 -0.073 0.000 1.021 44 L CA -1.226 53.543 54.840 -0.119 0.000 0.823 44 L CB 4.317 46.009 42.059 -0.611 0.000 1.366 44 L HN -0.239 8.037 8.230 0.076 0.000 0.423 45 S N -1.900 113.622 115.700 -0.296 0.000 2.569 45 S HA 0.697 5.089 4.470 -0.370 -0.143 0.280 45 S C -1.700 172.745 174.600 -0.259 0.000 1.111 45 S CA -1.776 56.124 58.200 -0.500 0.000 0.887 45 S CB 2.940 65.384 63.200 -1.261 0.000 1.095 45 S HN 0.909 8.950 8.310 -0.283 0.099 0.476 46 K N 1.869 122.161 120.400 -0.180 0.000 2.578 46 K HA 0.523 4.925 4.320 -0.272 -0.245 0.250 46 K C -0.831 175.644 176.600 -0.208 0.000 0.955 46 K CA -1.316 54.882 56.287 -0.148 0.000 0.825 46 K CB 3.733 36.286 32.500 0.089 0.000 1.151 46 K HN -0.084 8.049 8.250 -0.195 0.000 0.432 47 K N 10.549 130.773 120.400 -0.293 0.000 2.402 47 K HA 0.041 4.571 4.320 -0.191 -0.324 0.285 47 K C -0.375 176.129 176.600 -0.160 0.000 1.054 47 K CA 1.272 57.428 56.287 -0.219 0.000 1.001 47 K CB -0.052 32.314 32.500 -0.224 0.000 0.946 47 K HN 0.048 7.948 8.250 -0.396 0.112 0.473 48 M N 2.431 121.972 119.600 -0.098 0.000 2.833 48 M HA 0.320 4.763 4.480 -0.062 0.000 0.270 48 M C -2.901 173.381 176.300 -0.031 0.000 1.209 48 M CA -0.685 54.581 55.300 -0.055 0.000 0.826 48 M CB 3.340 35.923 32.600 -0.028 0.000 1.657 48 M HN 0.403 8.636 8.290 -0.095 0.000 0.492 49 V N 1.171 121.075 119.914 -0.016 0.000 2.439 49 V HA 0.326 4.656 4.120 -0.010 -0.216 0.282 49 V C -0.510 175.589 176.094 0.008 0.000 1.039 49 V CA -0.979 61.318 62.300 -0.006 0.000 0.913 49 V CB 1.397 33.216 31.823 -0.007 0.000 0.983 49 V HN 0.268 8.448 8.190 -0.016 0.000 0.460 50 D N 8.500 128.909 120.400 0.014 0.000 2.383 50 D HA 0.190 4.851 4.640 0.034 0.000 0.252 50 D C -0.446 175.866 176.300 0.020 0.000 1.166 50 D CA -2.063 51.952 54.000 0.025 0.000 0.879 50 D CB 1.935 42.751 40.800 0.027 0.000 1.164 50 D HN 0.290 8.665 8.370 0.009 0.000 0.462 51 P HA -0.015 4.414 4.420 0.015 0.000 0.221 51 P C -0.369 176.943 177.300 0.019 0.000 1.150 51 P CA 1.546 64.657 63.100 0.019 0.000 0.800 51 P CB 0.166 31.879 31.700 0.022 0.000 0.787 52 E N -2.233 117.981 120.200 0.023 0.000 2.299 52 E HA -0.081 4.281 4.350 0.019 0.000 0.193 52 E C -0.214 176.396 176.600 0.018 0.000 0.998 52 E CA 1.000 57.413 56.400 0.021 0.000 0.851 52 E CB 0.240 29.955 29.700 0.025 0.000 0.795 52 E HN -0.025 8.413 8.360 0.027 -0.061 0.492 53 K N -1.465 118.945 120.400 0.017 0.000 2.753 53 K HA 0.357 4.685 4.320 0.013 0.000 0.185 53 K C -1.823 174.784 176.600 0.011 0.000 1.071 53 K CA -2.902 53.394 56.287 0.014 0.000 0.999 53 K CB -0.055 32.455 32.500 0.015 0.000 1.244 53 K HN -0.307 7.908 8.250 0.019 0.047 0.594 54 P HA 0.089 4.512 4.420 0.006 0.000 0.226 54 P C 0.302 177.605 177.300 0.004 0.000 1.153 54 P CA 1.185 64.289 63.100 0.006 0.000 0.777 54 P CB 0.456 32.159 31.700 0.006 0.000 0.794 55 Q N -2.441 117.362 119.800 0.005 0.000 2.084 55 Q HA -0.214 4.128 4.340 0.003 0.000 0.202 55 Q C 1.665 177.667 176.000 0.003 0.000 0.978 55 Q CA 1.857 57.663 55.803 0.004 0.000 0.844 55 Q CB -1.013 27.729 28.738 0.005 0.000 0.898 55 Q HN 0.249 8.469 8.270 0.007 0.054 0.426 56 L N -2.168 119.057 121.223 0.004 0.000 2.027 56 L HA -0.351 3.991 4.340 0.004 0.000 0.206 56 L C 1.101 177.971 176.870 -0.001 0.000 1.074 56 L CA 1.057 55.899 54.840 0.003 0.000 0.745 56 L CB 0.310 42.373 42.059 0.006 0.000 0.898 56 L HN -0.676 7.558 8.230 0.006 0.000 0.433 57 G N -4.490 104.309 108.800 -0.002 0.000 2.520 57 G HA2 -0.385 3.571 3.960 -0.006 0.000 0.248 57 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.248 57 G C -0.671 174.221 174.900 -0.013 0.000 1.161 57 G CA -0.289 44.807 45.100 -0.007 0.000 0.946 57 G HN -0.856 7.435 8.290 0.001 0.000 0.565 58 M N 3.706 123.294 119.600 -0.020 0.000 2.612 58 M HA -0.019 4.439 4.480 -0.037 0.000 0.336 58 M C 0.295 176.574 176.300 -0.035 0.000 1.699 58 M CA 0.647 55.928 55.300 -0.032 0.000 1.284 58 M CB -1.668 30.910 32.600 -0.037 0.000 1.957 58 M HN -0.062 8.218 8.290 -0.018 0.000 0.456 59 I N 0.239 120.785 120.570 -0.040 0.000 3.237 59 I HA 0.514 4.663 4.170 -0.035 0.000 0.308 59 I C -2.024 174.042 176.117 -0.086 0.000 1.093 59 I CA -2.425 58.850 61.300 -0.042 0.000 1.001 59 I CB 3.576 41.564 38.000 -0.019 0.000 1.245 59 I HN 0.465 8.651 8.210 -0.039 0.000 0.485 60 D N 0.834 121.166 120.400 -0.112 0.000 2.505 60 D HA 0.375 4.863 4.640 -0.252 0.000 0.250 60 D C -0.742 175.346 176.300 -0.354 0.000 1.164 60 D CA -0.681 53.165 54.000 -0.256 0.000 0.870 60 D CB 1.295 41.911 40.800 -0.306 0.000 1.160 60 D HN -0.056 8.275 8.370 -0.065 0.000 0.549 61 R N 2.258 122.559 120.500 -0.332 0.000 2.608 61 R HA 0.267 4.485 4.340 -0.203 0.000 0.255 61 R C -1.595 174.319 176.300 -0.643 0.000 1.086 61 R CA -2.198 53.724 56.100 -0.297 0.000 1.125 61 R CB 2.234 32.554 30.300 0.034 0.000 1.193 61 R HN -0.477 7.659 8.270 -0.224 0.000 0.553 62 W N -4.161 116.901 121.300 -0.396 0.000 3.022 62 W HA 0.668 5.505 4.660 -0.081 -0.225 0.335 62 W C -0.997 175.096 176.519 -0.710 0.000 1.133 62 W CA -1.356 55.785 57.345 -0.340 0.000 1.219 62 W CB 3.761 33.063 29.460 -0.263 0.000 1.409 62 W HN 0.188 8.106 8.180 -0.436 0.000 0.507 63 Y N -2.645 117.727 120.300 0.121 0.000 2.441 63 Y HA 0.346 4.922 4.550 0.044 0.000 0.334 63 Y C -0.631 175.291 175.900 0.037 0.000 1.061 63 Y CA -1.150 56.999 58.100 0.082 0.000 1.032 63 Y CB 3.543 42.117 38.460 0.190 0.000 1.266 63 Y HN 0.521 8.984 8.280 0.305 0.000 0.441 64 H N 3.955 123.169 119.070 0.239 0.000 3.016 64 H HA 0.090 4.723 4.556 0.128 0.000 0.345 64 H C -0.399 175.032 175.328 0.171 0.000 1.066 64 H CA 1.044 57.188 56.048 0.161 0.000 1.390 64 H CB -0.629 29.205 29.762 0.121 0.000 1.344 64 H HN 0.640 9.006 8.280 0.143 0.000 0.605 65 P HA -0.295 4.210 4.420 0.141 0.000 0.217 65 P C 1.103 178.521 177.300 0.197 0.000 1.151 65 P CA 2.606 65.809 63.100 0.173 0.000 0.849 65 P CB 0.147 31.922 31.700 0.125 0.000 0.787 66 G N -4.220 104.692 108.800 0.187 0.000 2.421 66 G HA2 -0.199 3.827 3.960 0.112 0.000 0.217 66 G HA3 -0.199 3.826 3.960 0.110 0.000 0.217 66 G C 0.778 175.765 174.900 0.146 0.000 1.143 66 G CA 1.325 46.507 45.100 0.137 0.000 0.784 66 G HN 0.234 8.628 8.290 0.210 0.022 0.541 67 C N 2.479 121.909 119.300 0.217 0.000 2.467 67 C HA 0.049 4.594 4.460 0.141 0.000 0.279 67 C C 1.669 176.764 174.990 0.175 0.000 1.347 67 C CA 2.355 61.499 59.018 0.210 0.000 1.748 67 C CB -1.597 26.342 27.740 0.331 0.000 1.977 67 C HN -0.294 7.970 8.230 0.280 0.134 0.501 68 F N 1.684 121.657 119.950 0.038 0.000 2.161 68 F HA -0.412 4.036 4.527 -0.131 0.000 0.300 68 F C 0.508 176.243 175.800 -0.110 0.000 1.089 68 F CA 3.666 61.619 58.000 -0.079 0.000 1.282 68 F CB 0.068 39.008 39.000 -0.099 0.000 1.010 68 F HN 0.030 8.554 8.300 0.373 0.000 0.485 69 V N -2.304 117.608 119.914 -0.004 0.000 2.255 69 V HA -0.534 3.494 4.120 -0.154 0.000 0.243 69 V C 2.278 178.321 176.094 -0.085 0.000 1.038 69 V CA 3.902 66.159 62.300 -0.072 0.000 1.008 69 V CB -0.351 31.482 31.823 0.016 0.000 0.645 69 V HN -0.745 7.509 8.190 0.127 0.013 0.449 70 K N -0.990 119.393 120.400 -0.030 0.000 2.044 70 K HA -0.371 3.936 4.320 -0.023 0.000 0.210 70 K C 1.596 178.160 176.600 -0.060 0.000 1.049 70 K CA 3.683 59.955 56.287 -0.026 0.000 0.927 70 K CB -0.032 32.473 32.500 0.008 0.000 0.713 70 K HN -0.699 7.557 8.250 0.010 0.000 0.443 71 N N -2.064 116.580 118.700 -0.092 0.000 2.378 71 N HA 0.216 4.902 4.740 -0.091 0.000 0.243 71 N C 0.105 175.470 175.510 -0.241 0.000 1.137 71 N CA -0.386 52.585 53.050 -0.131 0.000 0.862 71 N CB -0.363 38.052 38.487 -0.120 0.000 1.116 71 N HN -0.154 8.181 8.380 -0.076 0.000 0.499 72 R N -0.108 120.235 120.500 -0.262 0.000 2.148 72 R HA -0.170 3.825 4.340 -0.649 -0.045 0.223 72 R C 0.895 177.117 176.300 -0.131 0.000 1.088 72 R CA 3.645 59.544 56.100 -0.336 0.000 0.985 72 R CB -0.208 29.950 30.300 -0.237 0.000 0.880 72 R HN -0.153 7.823 8.270 -0.188 0.181 0.451 73 E N -1.505 118.641 120.200 -0.089 0.000 2.057 73 E HA -0.206 4.128 4.350 -0.027 0.000 0.190 73 E C 1.417 177.994 176.600 -0.037 0.000 0.969 73 E CA 2.345 58.718 56.400 -0.045 0.000 0.812 73 E CB -0.134 29.542 29.700 -0.040 0.000 0.777 73 E HN -0.086 8.191 8.360 -0.098 0.024 0.455 74 E N -0.661 119.508 120.200 -0.052 0.000 2.070 74 E HA -0.270 4.066 4.350 -0.024 0.000 0.197 74 E C 2.024 178.600 176.600 -0.039 0.000 1.004 74 E CA 2.065 58.441 56.400 -0.040 0.000 0.805 74 E CB -0.185 29.489 29.700 -0.043 0.000 0.744 74 E HN 0.002 8.324 8.360 -0.064 0.000 0.451 75 L N -3.787 117.390 121.223 -0.078 0.000 2.131 75 L HA -0.211 4.092 4.340 -0.062 0.000 0.210 75 L C 0.011 176.911 176.870 0.049 0.000 1.092 75 L CA 1.550 56.355 54.840 -0.059 0.000 0.759 75 L CB 0.781 42.749 42.059 -0.151 0.000 0.903 75 L HN -0.491 7.667 8.230 -0.120 0.000 0.435 76 G N -4.355 104.486 108.800 0.068 0.000 2.327 76 G HA2 -0.276 3.791 3.960 0.077 0.000 0.159 76 G HA3 -0.276 3.769 3.960 0.141 0.000 0.159 76 G C -0.790 174.266 174.900 0.259 0.000 1.056 76 G CA -0.413 44.767 45.100 0.132 0.000 0.751 76 G HN -0.993 7.179 8.290 0.017 0.128 0.488 77 F N 1.924 121.855 119.950 -0.031 0.000 2.334 77 F HA 0.293 4.849 4.527 0.050 0.000 0.367 77 F C -1.089 174.655 175.800 -0.094 0.000 1.115 77 F CA -1.980 55.963 58.000 -0.095 0.000 1.116 77 F CB 1.217 39.980 39.000 -0.394 0.000 1.230 77 F HN 0.389 8.773 8.300 0.140 0.000 0.484 78 R N 7.408 127.671 120.500 -0.395 0.000 2.615 78 R HA 0.192 4.356 4.340 -0.294 0.000 0.270 78 R C -0.523 175.361 176.300 -0.693 0.000 1.081 78 R CA -1.339 54.475 56.100 -0.477 0.000 1.154 78 R CB -0.425 29.569 30.300 -0.510 0.000 1.063 78 R HN 0.231 8.369 8.270 -0.221 0.000 0.519 79 P HA -0.078 4.158 4.420 -0.307 0.000 0.226 79 P C -0.889 176.155 177.300 -0.426 0.000 1.153 79 P CA 1.537 64.419 63.100 -0.363 0.000 0.777 79 P CB 0.395 31.959 31.700 -0.227 0.000 0.794 80 E N -4.588 115.244 120.200 -0.614 0.000 2.333 80 E HA -0.245 3.891 4.350 -0.356 0.000 0.198 80 E C -0.327 175.951 176.600 -0.536 0.000 1.007 80 E CA 0.847 56.890 56.400 -0.595 0.000 0.845 80 E CB -0.677 28.586 29.700 -0.729 0.000 0.766 80 E HN 0.026 7.925 8.360 -0.690 0.047 0.507 81 Y N -1.692 118.360 120.300 -0.414 0.000 2.331 81 Y HA 0.290 4.903 4.550 -0.208 -0.187 0.338 81 Y C -0.582 175.154 175.900 -0.273 0.000 0.992 81 Y CA -2.260 55.599 58.100 -0.402 0.000 1.121 81 Y CB 0.815 38.877 38.460 -0.663 0.000 1.184 81 Y HN -0.776 6.882 8.280 -0.945 0.055 0.469 82 S N 2.118 117.866 115.700 0.080 0.000 2.768 82 S HA 0.198 4.742 4.470 0.122 0.000 0.300 82 S C 0.647 175.293 174.600 0.076 0.000 1.122 82 S CA -2.963 55.282 58.200 0.074 0.000 0.995 82 S CB 1.997 65.178 63.200 -0.030 0.000 1.195 82 S HN -0.306 8.270 8.310 0.089 -0.213 0.547 83 A N 1.128 123.896 122.820 -0.088 0.000 1.929 83 A HA -0.002 4.254 4.320 -0.107 0.000 0.216 83 A C 1.621 178.801 177.584 -0.672 0.000 1.176 83 A CA 3.084 54.958 52.037 -0.272 0.000 0.628 83 A CB -0.277 18.551 19.000 -0.286 0.000 0.816 83 A HN 0.758 8.853 8.150 -0.091 0.000 0.444 84 S N -4.622 110.594 115.700 -0.807 0.000 2.537 84 S HA -0.255 3.133 4.470 -1.804 0.000 0.240 84 S C 0.551 175.010 174.600 -0.235 0.000 0.981 84 S CA 1.221 58.926 58.200 -0.825 0.000 0.948 84 S CB -0.563 62.415 63.200 -0.371 0.000 0.759 84 S HN -0.191 7.790 8.310 -0.549 0.000 0.531 85 Q N -1.169 118.553 119.800 -0.131 0.000 2.220 85 Q HA 0.070 4.426 4.340 0.027 0.000 0.205 85 Q C -0.977 175.057 176.000 0.056 0.000 0.865 85 Q CA -1.018 54.792 55.803 0.012 0.000 0.960 85 Q CB 0.786 29.561 28.738 0.063 0.000 1.097 85 Q HN -0.758 7.211 8.270 -0.162 0.203 0.493 86 L N 0.583 121.825 121.223 0.031 0.000 2.260 86 L HA 0.162 4.566 4.340 0.106 0.000 0.289 86 L C -0.795 176.138 176.870 0.105 0.000 1.057 86 L CA -1.092 53.792 54.840 0.073 0.000 0.811 86 L CB 0.403 42.475 42.059 0.022 0.000 1.184 86 L HN 0.055 8.069 8.230 -0.062 0.179 0.429 87 K N 6.306 126.756 120.400 0.083 0.000 2.404 87 K HA -0.324 4.041 4.320 0.075 0.000 0.271 87 K C 0.454 177.094 176.600 0.067 0.000 1.130 87 K CA 2.190 58.518 56.287 0.068 0.000 1.181 87 K CB 0.186 32.711 32.500 0.041 0.000 0.840 87 K HN -0.292 8.009 8.250 0.085 0.000 0.483 88 G N 5.948 114.796 108.800 0.079 0.000 2.436 88 G HA2 -0.368 3.610 3.960 0.030 0.000 0.204 88 G HA3 -0.368 3.797 3.960 0.020 -0.193 0.204 88 G C 0.586 175.516 174.900 0.050 0.000 1.026 88 G CA -0.054 45.072 45.100 0.045 0.000 0.658 88 G HN 0.136 8.482 8.290 0.094 0.000 0.499 89 F N 3.066 122.991 119.950 -0.041 0.000 2.048 89 F HA -0.512 3.973 4.527 -0.069 0.000 0.296 89 F C -0.061 175.728 175.800 -0.018 0.000 1.109 89 F CA 4.320 62.297 58.000 -0.038 0.000 1.214 89 F CB -0.198 38.795 39.000 -0.011 0.000 0.963 89 F HN 0.325 8.594 8.300 0.234 0.171 0.491 90 S N -2.582 113.178 115.700 0.099 0.000 2.380 90 S HA -0.375 4.057 4.470 -0.062 0.000 0.229 90 S C 1.960 176.503 174.600 -0.095 0.000 1.043 90 S CA 2.742 60.938 58.200 -0.007 0.000 1.038 90 S CB 0.363 63.618 63.200 0.093 0.000 0.872 90 S HN -0.075 8.417 8.310 0.303 0.000 0.456 91 L N -0.989 120.202 121.223 -0.053 0.000 2.046 91 L HA -0.277 4.051 4.340 -0.021 0.000 0.208 91 L C 1.175 178.004 176.870 -0.068 0.000 1.077 91 L CA 1.563 56.380 54.840 -0.039 0.000 0.747 91 L CB -0.101 41.955 42.059 -0.005 0.000 0.896 91 L HN -0.460 7.658 8.230 -0.013 0.104 0.432 92 L N -3.336 117.795 121.223 -0.153 0.000 2.477 92 L HA -0.341 3.968 4.340 -0.052 0.000 0.289 92 L C -0.788 176.012 176.870 -0.117 0.000 1.279 92 L CA 0.660 55.400 54.840 -0.168 0.000 0.825 92 L CB -0.179 41.676 42.059 -0.339 0.000 1.085 92 L HN -0.359 7.682 8.230 -0.178 0.082 0.548 93 A N -2.102 120.718 122.820 -0.001 0.000 2.354 93 A HA 0.234 4.537 4.320 -0.028 0.000 0.269 93 A C 1.100 178.636 177.584 -0.080 0.000 1.109 93 A CA -0.408 51.622 52.037 -0.011 0.000 0.800 93 A CB 0.980 20.014 19.000 0.057 0.000 1.045 93 A HN -0.356 7.869 8.150 0.126 0.000 0.489 94 T N 5.970 120.477 114.554 -0.078 0.000 2.594 94 T HA -0.597 3.678 4.350 -0.125 0.000 0.266 94 T C 1.812 176.490 174.700 -0.036 0.000 1.070 94 T CA 6.008 68.064 62.100 -0.073 0.000 1.166 94 T CB -0.341 68.509 68.868 -0.030 0.000 0.862 94 T HN 0.502 8.707 8.240 -0.058 0.000 0.436 95 E N -0.470 119.726 120.200 -0.006 0.000 2.068 95 E HA -0.450 3.913 4.350 0.021 0.000 0.207 95 E C 2.440 179.057 176.600 0.028 0.000 1.032 95 E CA 3.733 60.144 56.400 0.017 0.000 0.839 95 E CB -0.312 29.402 29.700 0.023 0.000 0.758 95 E HN 0.276 8.632 8.360 -0.006 0.000 0.457 96 D N -1.031 119.387 120.400 0.030 0.000 2.117 96 D HA -0.196 4.485 4.640 0.068 0.000 0.197 96 D C 2.230 178.544 176.300 0.023 0.000 0.987 96 D CA 2.675 56.701 54.000 0.043 0.000 0.829 96 D CB -0.431 40.412 40.800 0.071 0.000 0.961 96 D HN -0.593 7.796 8.370 0.032 0.000 0.460 97 K N -0.057 120.291 120.400 -0.086 0.000 2.000 97 K HA -0.444 3.808 4.320 -0.114 0.000 0.218 97 K C 2.470 179.209 176.600 0.231 0.000 1.053 97 K CA 3.508 59.731 56.287 -0.106 0.000 0.946 97 K CB -0.192 32.017 32.500 -0.486 0.000 0.723 97 K HN 0.129 8.125 8.250 -0.135 0.173 0.446 98 E N -1.677 118.605 120.200 0.138 0.000 2.147 98 E HA -0.387 4.070 4.350 0.178 0.000 0.199 98 E C 2.229 178.907 176.600 0.129 0.000 1.005 98 E CA 2.993 59.477 56.400 0.141 0.000 0.810 98 E CB -0.394 29.357 29.700 0.085 0.000 0.736 98 E HN -0.153 8.245 8.360 0.063 0.000 0.460 99 A N -1.616 121.271 122.820 0.111 0.000 1.940 99 A HA -0.167 4.202 4.320 0.081 0.000 0.219 99 A C 2.063 179.716 177.584 0.115 0.000 1.176 99 A CA 2.695 54.791 52.037 0.098 0.000 0.631 99 A CB -0.892 18.160 19.000 0.086 0.000 0.814 99 A HN -0.569 7.523 8.150 0.097 0.116 0.446 100 L N -3.315 118.007 121.223 0.164 0.000 2.162 100 L HA -0.286 4.126 4.340 0.120 0.000 0.205 100 L C 2.046 178.984 176.870 0.114 0.000 1.086 100 L CA 2.138 57.072 54.840 0.156 0.000 0.778 100 L CB -0.021 42.175 42.059 0.229 0.000 0.928 100 L HN -0.043 8.176 8.230 0.208 0.135 0.446 101 K N -0.268 120.215 120.400 0.138 0.000 2.057 101 K HA -0.335 3.996 4.320 0.018 0.000 0.207 101 K C 2.201 178.838 176.600 0.060 0.000 1.049 101 K CA 3.325 59.657 56.287 0.074 0.000 0.931 101 K CB -0.035 32.530 32.500 0.108 0.000 0.714 101 K HN -0.204 8.100 8.250 0.219 0.077 0.440 102 K N -3.119 117.324 120.400 0.071 0.000 2.280 102 K HA -0.245 4.102 4.320 0.045 0.000 0.202 102 K C 2.001 178.629 176.600 0.048 0.000 1.047 102 K CA 2.404 58.723 56.287 0.054 0.000 0.942 102 K CB -0.586 31.947 32.500 0.055 0.000 0.739 102 K HN -0.084 8.220 8.250 0.090 0.000 0.457 103 Q N -2.478 117.356 119.800 0.057 0.000 2.134 103 Q HA -0.100 4.267 4.340 0.045 0.000 0.195 103 Q C 0.203 176.231 176.000 0.047 0.000 0.958 103 Q CA 1.895 57.730 55.803 0.053 0.000 0.840 103 Q CB 1.640 30.419 28.738 0.068 0.000 0.918 103 Q HN -0.832 7.324 8.270 0.069 0.156 0.467 104 L N -1.513 119.741 121.223 0.052 0.000 2.371 104 L HA 0.415 4.787 4.340 0.052 0.000 0.262 104 L C -1.773 175.119 176.870 0.037 0.000 1.054 104 L CA -2.566 52.308 54.840 0.056 0.000 0.924 104 L CB 0.318 42.430 42.059 0.088 0.000 1.295 104 L HN -0.074 8.082 8.230 0.056 0.107 0.441 105 P HA 0.052 4.477 4.420 0.008 0.000 0.239 105 P C 0.341 177.638 177.300 -0.005 0.000 1.184 105 P CA 0.189 63.293 63.100 0.008 0.000 0.760 105 P CB 0.346 32.049 31.700 0.005 0.000 0.884 106 G N -1.283 107.519 108.800 0.003 0.000 2.609 106 G HA2 -0.403 3.549 3.960 -0.013 0.000 0.288 106 G HA3 -0.403 3.534 3.960 -0.038 0.000 0.288 106 G C -1.608 173.256 174.900 -0.061 0.000 1.211 106 G CA 0.037 45.120 45.100 -0.027 0.000 0.963 106 G HN -0.112 8.085 8.290 0.030 0.111 0.541 107 V N 1.443 121.313 119.914 -0.072 0.000 2.488 107 V HA 0.201 4.260 4.120 -0.102 0.000 0.277 107 V C -0.597 175.464 176.094 -0.054 0.000 1.046 107 V CA -0.010 62.242 62.300 -0.081 0.000 0.986 107 V CB 0.140 31.912 31.823 -0.085 0.000 0.989 107 V HN -0.040 8.112 8.190 -0.065 0.000 0.475 108 K N 7.140 127.508 120.400 -0.053 0.000 2.592 108 K HA 0.117 4.416 4.320 -0.035 0.000 0.259 108 K C -1.198 175.378 176.600 -0.039 0.000 0.937 108 K CA -0.157 56.107 56.287 -0.038 0.000 0.874 108 K CB 2.341 34.826 32.500 -0.026 0.000 1.339 108 K HN 0.283 8.493 8.250 -0.066 0.000 0.425 109 S N 6.568 122.248 115.700 -0.033 0.000 3.036 109 S HA 0.084 4.532 4.470 -0.037 0.000 0.301 109 S C -0.348 174.237 174.600 -0.025 0.000 1.205 109 S CA 0.061 58.242 58.200 -0.032 0.000 0.999 109 S CB -0.320 62.862 63.200 -0.030 0.000 1.337 109 S HN 0.301 8.593 8.310 -0.031 0.000 0.515 110 E N 5.213 125.398 120.200 -0.024 0.000 2.174 110 E HA 0.099 4.439 4.350 -0.016 0.000 0.282 110 E C -0.593 175.996 176.600 -0.018 0.000 0.992 110 E CA -0.313 56.075 56.400 -0.019 0.000 0.803 110 E CB 0.816 30.506 29.700 -0.017 0.000 1.090 110 E HN -0.176 8.167 8.360 -0.029 0.000 0.396 111 G N 2.273 111.064 108.800 -0.015 0.000 2.453 111 G HA2 0.237 4.188 3.960 -0.015 0.000 0.323 111 G HA3 0.237 4.189 3.960 -0.013 0.000 0.323 111 G C -1.040 173.853 174.900 -0.011 0.000 1.198 111 G CA -0.527 44.565 45.100 -0.014 0.000 0.959 111 G HN 0.264 8.546 8.290 -0.013 0.000 0.482 112 K N 0.047 120.441 120.400 -0.010 0.000 2.319 112 K HA -0.006 4.309 4.320 -0.007 0.000 0.265 112 K C -0.444 176.152 176.600 -0.006 0.000 1.000 112 K CA 0.235 56.517 56.287 -0.008 0.000 0.943 112 K CB 0.720 33.215 32.500 -0.007 0.000 0.950 112 K HN 0.256 8.499 8.250 -0.011 0.000 0.485 113 R N 1.056 121.553 120.500 -0.005 0.000 2.795 113 R HA 0.285 4.622 4.340 -0.004 0.000 0.275 113 R C -1.323 174.975 176.300 -0.003 0.000 0.981 113 R CA -0.837 55.261 56.100 -0.004 0.000 0.917 113 R CB 1.143 31.441 30.300 -0.003 0.000 1.202 113 R HN 0.145 8.413 8.270 -0.004 0.000 0.469 114 K N 2.001 122.400 120.400 -0.002 0.000 2.328 114 K HA 0.222 4.541 4.320 -0.001 0.000 0.246 114 K C -0.442 176.158 176.600 -0.001 0.000 0.955 114 K CA -0.393 55.893 56.287 -0.002 0.000 0.817 114 K CB 1.167 33.666 32.500 -0.002 0.000 1.208 114 K HN 0.216 8.464 8.250 -0.003 0.000 0.432 115 G N 1.951 110.751 108.800 -0.001 0.000 3.441 115 G HA2 0.091 4.051 3.960 -0.000 0.000 0.195 115 G HA3 0.091 4.051 3.960 0.000 0.000 0.195 115 G C -1.329 173.571 174.900 -0.000 0.000 1.633 115 G CA -0.060 45.040 45.100 -0.000 0.000 0.895 115 G HN 0.364 8.654 8.290 -0.000 0.000 0.654 116 D N -1.283 119.117 120.400 0.000 0.000 2.592 116 D HA 0.313 4.953 4.640 -0.000 0.000 0.263 116 D C -1.545 174.755 176.300 0.000 0.000 1.132 116 D CA -0.291 53.709 54.000 0.000 0.000 0.996 116 D CB 1.326 42.126 40.800 0.000 0.000 1.442 116 D HN -0.200 8.171 8.370 0.000 0.000 0.486 117 E N -1.099 119.101 120.200 0.000 0.000 2.407 117 E HA 0.061 4.411 4.350 0.001 0.000 0.279 117 E C -1.537 175.063 176.600 0.001 0.000 1.012 117 E CA -0.436 55.965 56.400 0.001 0.000 0.800 117 E CB 1.868 31.569 29.700 0.001 0.000 1.276 117 E HN 0.049 8.409 8.360 0.000 0.000 0.452 118 V N 3.007 122.921 119.914 0.001 0.000 2.715 118 V HA -0.005 4.116 4.120 0.001 0.000 0.299 118 V C -0.590 175.504 176.094 0.001 0.000 1.054 118 V CA 0.940 63.241 62.300 0.001 0.000 1.077 118 V CB 1.001 32.825 31.823 0.001 0.000 0.972 118 V HN 0.209 8.399 8.190 0.001 0.000 0.484 119 D N 6.403 126.803 120.400 0.001 0.000 2.323 119 D HA 0.072 4.712 4.640 0.001 0.000 0.218 119 D C 0.037 176.337 176.300 0.001 0.000 0.973 119 D CA 0.286 54.286 54.000 0.001 0.000 0.890 119 D CB 0.563 41.363 40.800 0.000 0.000 1.011 119 D HN 0.399 8.770 8.370 0.001 0.000 0.499 120 G N -2.459 106.342 108.800 0.001 0.000 4.314 120 G HA2 -0.169 3.791 3.960 0.001 0.000 0.131 120 G HA3 -0.169 3.791 3.960 0.001 0.000 0.131 120 G C -1.186 173.715 174.900 0.001 0.000 1.870 120 G CA -0.131 44.969 45.100 0.001 0.000 0.933 120 G HN -0.522 7.769 8.290 0.001 0.000 0.294 121 V N 1.365 121.280 119.914 0.001 0.000 5.616 121 V HA -0.256 3.864 4.120 0.000 0.000 0.301 121 V C -1.813 174.281 176.094 0.001 0.000 0.564 121 V CA 0.410 62.711 62.300 0.001 0.000 0.653 121 V CB -0.918 30.905 31.823 0.001 0.000 0.372 121 V HN -0.160 8.031 8.190 0.000 0.000 1.029 122 D N 0.408 120.808 120.400 0.001 0.000 2.414 122 D HA -0.054 4.586 4.640 0.001 0.000 0.242 122 D C -0.300 176.000 176.300 0.001 0.000 1.129 122 D CA 0.675 54.675 54.000 0.001 0.000 0.885 122 D CB 0.472 41.272 40.800 0.001 0.000 1.198 122 D HN -0.053 8.317 8.370 0.001 0.000 0.437 123 E N 1.396 121.597 120.200 0.001 0.000 2.316 123 E HA 0.084 4.435 4.350 0.001 0.000 0.258 123 E C -0.598 176.002 176.600 0.001 0.000 0.952 123 E CA -1.124 55.276 56.400 0.001 0.000 0.818 123 E CB 1.621 31.321 29.700 0.001 0.000 1.260 123 E HN -0.242 8.118 8.360 0.001 0.000 0.416 124 V N -3.083 116.832 119.914 0.001 0.000 3.484 124 V HA -0.140 3.980 4.120 0.001 0.000 0.304 124 V C -0.433 175.661 176.094 0.001 0.000 1.116 124 V CA -0.774 61.526 62.300 0.001 0.000 1.187 124 V CB -0.019 31.804 31.823 0.000 0.000 1.062 124 V HN -0.054 8.136 8.190 0.001 0.000 0.489 125 A N 3.228 126.048 122.820 0.001 0.000 2.586 125 A HA -0.159 4.162 4.320 0.001 0.000 0.231 125 A C -0.752 176.832 177.584 0.001 0.000 1.055 125 A CA 1.143 53.180 52.037 0.001 0.000 0.756 125 A CB 0.118 19.119 19.000 0.001 0.000 0.988 125 A HN 0.235 8.386 8.150 0.001 0.000 0.509 126 K N 0.587 120.987 120.400 0.001 0.000 2.430 126 K HA 0.125 4.446 4.320 0.001 0.000 0.268 126 K C -1.179 175.422 176.600 0.001 0.000 1.043 126 K CA -0.977 55.310 56.287 0.001 0.000 0.899 126 K CB 2.608 35.109 32.500 0.001 0.000 1.472 126 K HN -0.128 8.123 8.250 0.001 0.000 0.451 127 K N 2.665 123.065 120.400 0.001 0.000 2.349 127 K HA 0.028 4.349 4.320 0.001 0.000 0.289 127 K C -0.779 175.822 176.600 0.001 0.000 1.064 127 K CA 0.741 57.029 56.287 0.001 0.000 0.947 127 K CB -0.293 32.207 32.500 0.001 0.000 1.007 127 K HN 0.096 8.347 8.250 0.001 0.000 0.478 128 K N 2.500 122.901 120.400 0.001 0.000 2.507 128 K HA 0.279 4.600 4.320 0.001 0.000 0.284 128 K C -1.010 175.591 176.600 0.001 0.000 1.038 128 K CA -0.819 55.469 56.287 0.001 0.000 0.903 128 K CB 1.492 33.993 32.500 0.001 0.000 1.531 128 K HN 0.391 8.642 8.250 0.001 0.000 0.430 129 S N -1.337 114.364 115.700 0.001 0.000 2.767 129 S HA 0.627 5.098 4.470 0.001 0.000 0.300 129 S C -1.368 173.233 174.600 0.001 0.000 1.123 129 S CA -0.925 57.275 58.200 0.001 0.000 0.992 129 S CB 1.669 64.869 63.200 0.001 0.000 1.138 129 S HN 0.603 8.914 8.310 0.001 0.000 0.550 130 G N 1.125 109.926 108.800 0.001 0.000 2.696 130 G HA2 0.432 4.392 3.960 0.001 0.000 0.295 130 G HA3 0.432 4.392 3.960 0.001 0.000 0.295 130 G C -2.616 172.284 174.900 0.001 0.000 1.398 130 G CA -0.736 44.364 45.100 0.001 0.000 0.920 130 G HN 0.337 8.628 8.290 0.001 0.000 0.492 131 P HA 0.415 4.836 4.420 0.001 0.000 0.288 131 P C -1.141 176.159 177.300 0.001 0.000 1.291 131 P CA -0.261 62.840 63.100 0.001 0.000 0.766 131 P CB 1.506 33.207 31.700 0.001 0.000 1.242 132 S N -1.961 113.739 115.700 0.001 0.000 2.599 132 S HA 0.407 4.878 4.470 0.001 0.000 0.287 132 S C -1.088 173.512 174.600 0.001 0.000 1.105 132 S CA -0.321 57.879 58.200 0.001 0.000 0.899 132 S CB 1.622 64.823 63.200 0.001 0.000 1.100 132 S HN 0.200 8.511 8.310 0.001 0.000 0.482 133 S N 0.987 116.688 115.700 0.001 0.000 2.767 133 S HA 0.714 5.185 4.470 0.001 0.000 0.300 133 S C -0.477 174.123 174.600 0.001 0.000 1.123 133 S CA -0.311 57.890 58.200 0.001 0.000 0.992 133 S CB 0.938 64.139 63.200 0.001 0.000 1.138 133 S HN 0.411 8.722 8.310 0.001 0.000 0.550 134 G N 0.000 108.801 108.800 0.001 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 134 G CA 0.000 45.101 45.100 0.001 0.000 0.502 134 G HN 0.000 8.291 8.290 0.001 0.000 0.925