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 1wry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVI RVYIASSSGS TAIKKKQQDV LGFLEANKIG FEEKDIAANE DATA SEQUENCE ENRKWMRENV PENSRPATGY PLPPQIFNES QYRGDYDAFF EARENNAVYA DATA SEQUENCE FLGLTAPPGS KEAEVSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N 0.634 116.338 115.700 0.007 0.000 2.578 2 S HA 0.819 5.293 4.470 0.007 0.000 0.285 2 S C -1.043 173.560 174.600 0.005 0.000 1.126 2 S CA -0.537 57.667 58.200 0.006 0.000 0.878 2 S CB 2.077 65.280 63.200 0.005 0.000 1.091 2 S HN 0.620 8.934 8.310 0.007 0.000 0.450 3 S N 0.657 116.360 115.700 0.004 0.000 2.627 3 S HA 0.674 5.145 4.470 0.002 0.000 0.268 3 S C -2.025 172.576 174.600 0.002 0.000 1.130 3 S CA -0.441 57.761 58.200 0.003 0.000 0.819 3 S CB 0.895 64.097 63.200 0.004 0.000 1.100 3 S HN 0.590 8.903 8.310 0.005 0.000 0.465 4 G N 1.855 110.656 108.800 0.001 0.000 4.876 4 G HA2 0.406 4.366 3.960 -0.000 0.000 0.304 4 G HA3 0.406 4.365 3.960 -0.001 0.000 0.304 4 G C -1.875 173.024 174.900 -0.001 0.000 1.396 4 G CA -0.316 44.784 45.100 -0.000 0.000 0.978 4 G HN 0.373 8.663 8.290 0.000 0.000 0.565 5 S N 0.164 115.864 115.700 -0.000 0.000 2.546 5 S HA 0.197 4.665 4.470 -0.002 0.000 0.274 5 S C -0.134 174.467 174.600 0.001 0.000 1.121 5 S CA -0.667 57.533 58.200 -0.001 0.000 0.887 5 S CB 2.490 65.689 63.200 -0.001 0.000 1.094 5 S HN -0.464 7.847 8.310 0.001 0.000 0.474 6 S N 1.516 117.216 115.700 -0.000 0.000 2.549 6 S HA 0.095 4.566 4.470 0.002 0.000 0.286 6 S C 0.275 174.879 174.600 0.007 0.000 1.314 6 S CA 0.284 58.486 58.200 0.003 0.000 1.062 6 S CB 0.418 63.619 63.200 0.002 0.000 0.865 6 S HN 0.264 8.573 8.310 -0.002 0.000 0.498 7 G N 1.389 110.197 108.800 0.014 0.000 3.265 7 G HA2 0.180 4.149 3.960 0.016 0.000 0.171 7 G HA3 0.180 4.151 3.960 0.019 0.000 0.171 7 G C -1.780 173.139 174.900 0.031 0.000 1.110 7 G CA -0.113 44.999 45.100 0.019 0.000 0.855 7 G HN -0.207 8.092 8.290 0.014 0.000 0.658 8 M N 0.353 119.976 119.600 0.038 0.000 3.892 8 M HA -0.473 4.252 4.480 0.054 -0.213 0.158 8 M C -1.245 175.094 176.300 0.065 0.000 1.509 8 M CA 0.242 55.573 55.300 0.052 0.000 1.050 8 M CB -0.735 31.896 32.600 0.051 0.000 1.335 8 M HN 0.087 8.398 8.290 0.034 0.000 0.336 9 V N 1.174 121.128 119.914 0.067 0.000 2.509 9 V HA -0.034 4.132 4.120 0.077 0.000 0.284 9 V C -0.630 175.531 176.094 0.112 0.000 1.047 9 V CA -0.973 61.373 62.300 0.076 0.000 0.952 9 V CB 1.626 33.478 31.823 0.049 0.000 0.988 9 V HN -0.221 8.144 8.190 0.062 -0.137 0.469 10 I N 7.945 128.604 120.570 0.148 0.000 2.306 10 I HA 0.204 4.466 4.170 0.154 0.000 0.288 10 I C -1.655 174.595 176.117 0.222 0.000 1.036 10 I CA -2.553 58.858 61.300 0.185 0.000 1.221 10 I CB -1.274 36.853 38.000 0.212 0.000 1.385 10 I HN -0.038 8.265 8.210 0.156 0.000 0.472 11 R N 7.506 128.140 120.500 0.223 0.000 2.294 11 R HA 0.302 4.882 4.340 0.173 -0.136 0.319 11 R C -1.409 175.090 176.300 0.331 0.000 0.984 11 R CA -0.918 55.317 56.100 0.225 0.000 0.861 11 R CB 1.868 32.285 30.300 0.196 0.000 1.104 11 R HN 1.015 9.426 8.270 0.235 0.000 0.451 12 V N 3.354 123.421 119.914 0.254 0.000 2.555 12 V HA 0.524 5.092 4.120 0.449 -0.179 0.302 12 V C -1.396 174.830 176.094 0.221 0.000 1.038 12 V CA -1.023 61.458 62.300 0.302 0.000 0.887 12 V CB 2.937 34.870 31.823 0.185 0.000 0.991 12 V HN 0.810 9.110 8.190 0.184 0.000 0.434 13 Y N 6.331 126.745 120.300 0.191 0.000 2.593 13 Y HA 0.445 5.258 4.550 0.083 -0.213 0.331 13 Y C -0.013 175.954 175.900 0.112 0.000 0.986 13 Y CA -0.718 57.458 58.100 0.127 0.000 1.262 13 Y CB -0.319 38.217 38.460 0.128 0.000 1.098 13 Y HN 0.777 9.354 8.280 0.689 0.117 0.506 14 I N -2.633 118.023 120.570 0.143 0.000 3.204 14 I HA 0.697 5.009 4.170 0.129 -0.064 0.313 14 I C -1.715 174.449 176.117 0.079 0.000 1.082 14 I CA -2.779 58.585 61.300 0.106 0.000 1.033 14 I CB 3.815 41.857 38.000 0.070 0.000 1.304 14 I HN 0.846 8.991 8.210 0.064 0.104 0.536 15 A N -0.618 122.237 122.820 0.059 0.000 3.165 15 A HA 0.603 5.187 4.320 0.038 -0.241 0.331 15 A C -0.167 177.432 177.584 0.025 0.000 1.034 15 A CA -2.022 50.039 52.037 0.041 0.000 0.906 15 A CB -0.084 18.942 19.000 0.043 0.000 1.054 15 A HN 0.540 9.155 8.150 0.054 -0.433 0.484 16 S N 1.060 116.772 115.700 0.019 0.000 2.390 16 S HA -0.347 4.133 4.470 0.017 0.000 0.234 16 S C 1.613 176.219 174.600 0.010 0.000 1.063 16 S CA 3.062 61.270 58.200 0.013 0.000 1.108 16 S CB 0.152 63.357 63.200 0.007 0.000 0.975 16 S HN -0.177 8.224 8.310 0.018 -0.080 0.442 17 S N 1.369 117.074 115.700 0.008 0.000 3.864 17 S HA 0.000 4.473 4.470 0.005 0.000 0.202 17 S C -1.054 173.551 174.600 0.008 0.000 1.402 17 S CA -0.453 57.750 58.200 0.006 0.000 1.072 17 S CB -1.392 61.810 63.200 0.003 0.000 1.383 17 S HN 0.226 8.551 8.310 0.007 -0.011 0.458 18 S N 0.813 116.519 115.700 0.009 0.000 2.758 18 S HA 0.259 4.736 4.470 0.011 0.000 0.292 18 S C 0.531 175.134 174.600 0.005 0.000 1.131 18 S CA -0.951 57.254 58.200 0.009 0.000 0.997 18 S CB 1.688 64.895 63.200 0.010 0.000 1.111 18 S HN -0.277 7.957 8.310 0.009 0.082 0.552 19 G N -2.281 106.521 108.800 0.003 0.000 2.849 19 G HA2 0.155 4.115 3.960 0.000 0.000 0.202 19 G HA3 0.155 4.116 3.960 0.001 0.000 0.202 19 G C -0.141 174.756 174.900 -0.005 0.000 1.138 19 G CA 0.182 45.282 45.100 0.000 0.000 0.692 19 G HN 0.053 8.345 8.290 0.004 0.000 0.786 20 S N 3.438 119.134 115.700 -0.007 0.000 2.714 20 S HA -0.069 4.392 4.470 -0.015 0.000 0.318 20 S C 1.136 175.722 174.600 -0.023 0.000 1.219 20 S CA 0.805 58.996 58.200 -0.016 0.000 1.175 20 S CB 0.376 63.564 63.200 -0.020 0.000 0.961 20 S HN -0.105 8.203 8.310 -0.003 0.000 0.518 21 T N 8.600 123.140 114.554 -0.023 0.000 2.624 21 T HA -0.426 3.913 4.350 -0.018 0.000 0.268 21 T C 1.545 176.220 174.700 -0.042 0.000 1.041 21 T CA 4.954 67.039 62.100 -0.025 0.000 1.159 21 T CB 0.112 68.968 68.868 -0.021 0.000 0.863 21 T HN 0.379 8.607 8.240 -0.020 0.000 0.434 22 A N 1.460 124.245 122.820 -0.059 0.000 1.881 22 A HA -0.277 3.982 4.320 -0.101 0.000 0.219 22 A C 2.170 179.685 177.584 -0.115 0.000 1.215 22 A CA 3.080 55.057 52.037 -0.099 0.000 0.648 22 A CB -1.133 17.798 19.000 -0.114 0.000 0.832 22 A HN 0.354 8.473 8.150 -0.052 0.000 0.455 23 I N -0.782 119.736 120.570 -0.087 0.000 2.069 23 I HA -0.692 3.417 4.170 -0.102 0.000 0.237 23 I C 2.168 178.257 176.117 -0.047 0.000 1.053 23 I CA 4.049 65.308 61.300 -0.070 0.000 1.311 23 I CB -0.478 37.503 38.000 -0.032 0.000 1.030 23 I HN -0.695 7.474 8.210 -0.068 0.000 0.398 24 K N -0.668 119.715 120.400 -0.027 0.000 2.052 24 K HA -0.473 3.846 4.320 -0.002 0.000 0.215 24 K C 2.847 179.439 176.600 -0.012 0.000 1.053 24 K CA 3.674 59.954 56.287 -0.011 0.000 0.934 24 K CB -0.457 32.039 32.500 -0.006 0.000 0.717 24 K HN -0.424 7.811 8.250 -0.025 0.000 0.450 25 K N -0.989 119.396 120.400 -0.025 0.000 1.978 25 K HA -0.278 4.045 4.320 0.005 0.000 0.214 25 K C 2.322 178.916 176.600 -0.009 0.000 1.049 25 K CA 2.627 58.905 56.287 -0.015 0.000 0.939 25 K CB -0.462 32.022 32.500 -0.027 0.000 0.721 25 K HN 0.164 8.292 8.250 -0.036 0.101 0.441 26 K N -0.674 119.682 120.400 -0.072 0.000 2.032 26 K HA -0.510 3.830 4.320 0.034 0.000 0.218 26 K C 2.727 179.344 176.600 0.029 0.000 1.054 26 K CA 3.493 59.741 56.287 -0.064 0.000 0.941 26 K CB -0.247 32.058 32.500 -0.325 0.000 0.720 26 K HN 0.309 8.367 8.250 -0.128 0.115 0.449 27 Q N -1.999 117.796 119.800 -0.007 0.000 2.077 27 Q HA -0.395 3.937 4.340 -0.013 0.000 0.206 27 Q C 2.751 178.740 176.000 -0.018 0.000 0.989 27 Q CA 3.197 58.997 55.803 -0.006 0.000 0.853 27 Q CB -0.176 28.569 28.738 0.011 0.000 0.907 27 Q HN 0.476 8.617 8.270 -0.025 0.113 0.418 28 Q N -2.117 117.686 119.800 0.005 0.000 2.364 28 Q HA -0.320 4.028 4.340 0.014 0.000 0.207 28 Q C 2.534 178.551 176.000 0.027 0.000 0.970 28 Q CA 3.298 59.111 55.803 0.017 0.000 0.888 28 Q CB -0.400 28.356 28.738 0.029 0.000 0.951 28 Q HN 0.386 8.473 8.270 0.008 0.187 0.469 29 D N 0.716 121.142 120.400 0.043 0.000 2.194 29 D HA -0.104 4.618 4.640 0.137 0.000 0.204 29 D C 2.452 178.746 176.300 -0.010 0.000 0.964 29 D CA 2.948 57.013 54.000 0.108 0.000 0.846 29 D CB 0.046 40.986 40.800 0.233 0.000 0.962 29 D HN 0.292 8.412 8.370 0.042 0.275 0.490 30 V N 0.148 119.909 119.914 -0.255 0.000 2.535 30 V HA -0.316 2.982 4.120 -1.370 0.000 0.246 30 V C 1.775 177.645 176.094 -0.372 0.000 1.045 30 V CA 3.931 65.818 62.300 -0.688 0.000 1.058 30 V CB 0.148 31.554 31.823 -0.694 0.000 0.689 30 V HN -0.199 7.789 8.190 -0.155 0.109 0.461 31 L N -0.617 120.457 121.223 -0.248 0.000 2.007 31 L HA -0.241 3.680 4.340 -0.697 0.000 0.205 31 L C 2.133 178.877 176.870 -0.210 0.000 1.073 31 L CA 3.201 57.849 54.840 -0.320 0.000 0.744 31 L CB -0.704 41.309 42.059 -0.077 0.000 0.898 31 L HN 0.550 8.582 8.230 -0.158 0.104 0.435 32 G N -1.928 106.855 108.800 -0.028 0.000 2.505 32 G HA2 -0.418 3.572 3.960 0.050 0.000 0.220 32 G HA3 -0.418 3.645 3.960 0.076 -0.058 0.220 32 G C 0.930 175.870 174.900 0.066 0.000 1.145 32 G CA 2.345 47.472 45.100 0.045 0.000 0.761 32 G HN 0.174 8.333 8.290 -0.009 0.126 0.571 33 F N 2.977 122.905 119.950 -0.036 0.000 2.075 33 F HA -0.314 4.253 4.527 0.066 0.000 0.297 33 F C 1.040 176.824 175.800 -0.028 0.000 1.113 33 F CA 3.124 61.147 58.000 0.038 0.000 1.218 33 F CB 0.277 39.416 39.000 0.231 0.000 0.984 33 F HN -0.785 7.652 8.300 0.230 0.001 0.472 34 L N -2.672 118.479 121.223 -0.121 0.000 2.191 34 L HA -0.503 3.680 4.340 -0.262 0.000 0.212 34 L C 2.172 178.985 176.870 -0.094 0.000 1.103 34 L CA 3.108 57.777 54.840 -0.286 0.000 0.769 34 L CB -0.698 40.937 42.059 -0.707 0.000 0.908 34 L HN -0.458 7.756 8.230 -0.027 0.000 0.438 35 E N -0.088 120.083 120.200 -0.049 0.000 2.086 35 E HA -0.211 4.345 4.350 0.343 0.000 0.190 35 E C 3.050 179.676 176.600 0.044 0.000 0.975 35 E CA 2.934 59.425 56.400 0.152 0.000 0.813 35 E CB -0.096 29.708 29.700 0.173 0.000 0.768 35 E HN 0.352 8.486 8.360 -0.134 0.145 0.457 36 A N 0.349 123.150 122.820 -0.033 0.000 1.968 36 A HA -0.136 4.180 4.320 -0.005 0.000 0.217 36 A C 1.320 178.842 177.584 -0.103 0.000 1.169 36 A CA 2.671 54.680 52.037 -0.048 0.000 0.638 36 A CB -0.520 18.460 19.000 -0.034 0.000 0.812 36 A HN 0.708 8.631 8.150 -0.051 0.196 0.446 37 N N -5.473 113.091 118.700 -0.225 0.000 2.398 37 N HA -0.038 4.606 4.740 -0.160 0.000 0.188 37 N C -0.994 174.490 175.510 -0.043 0.000 1.122 37 N CA 0.467 53.385 53.050 -0.220 0.000 0.866 37 N CB 0.793 38.965 38.487 -0.525 0.000 0.970 37 N HN 0.028 8.098 8.380 -0.314 0.122 0.462 38 K N -3.442 116.960 120.400 0.004 0.000 3.148 38 K HA -0.435 4.007 4.320 0.097 -0.064 0.267 38 K C -1.203 175.462 176.600 0.109 0.000 0.996 38 K CA 0.730 57.057 56.287 0.067 0.000 0.737 38 K CB -3.138 29.386 32.500 0.041 0.000 1.308 38 K HN -0.388 7.713 8.250 -0.006 0.145 0.470 39 I N -1.642 119.029 120.570 0.169 0.000 2.577 39 I HA 0.015 4.296 4.170 0.186 0.000 0.300 39 I C 0.501 176.810 176.117 0.320 0.000 0.990 39 I CA -0.354 61.088 61.300 0.237 0.000 1.283 39 I CB 1.721 39.864 38.000 0.238 0.000 1.411 39 I HN 0.359 8.541 8.210 0.157 0.122 0.515 40 G N 5.713 114.643 108.800 0.217 0.000 2.915 40 G HA2 0.196 4.179 3.960 0.038 0.000 0.298 40 G HA3 0.196 4.200 3.960 0.073 0.000 0.298 40 G C -1.321 173.683 174.900 0.173 0.000 0.837 40 G CA -0.835 44.338 45.100 0.122 0.000 1.752 40 G HN 0.330 8.730 8.290 0.184 0.000 0.526 41 F N 3.193 123.171 119.950 0.047 0.000 2.585 41 F HA 0.898 5.489 4.527 0.056 -0.031 0.350 41 F C -1.735 174.080 175.800 0.024 0.000 1.074 41 F CA -3.309 54.721 58.000 0.050 0.000 1.032 41 F CB 2.728 41.769 39.000 0.068 0.000 1.330 41 F HN -0.666 7.670 8.300 0.059 0.000 0.495 42 E N -0.133 120.126 120.200 0.098 0.000 2.272 42 E HA 0.323 4.514 4.350 -0.266 0.000 0.269 42 E C -1.546 175.111 176.600 0.094 0.000 0.877 42 E CA -1.200 55.167 56.400 -0.054 0.000 0.755 42 E CB 4.131 33.799 29.700 -0.053 0.000 1.192 42 E HN 0.810 9.263 8.360 0.312 0.094 0.422 43 E N 3.973 124.178 120.200 0.009 0.000 2.089 43 E HA 0.045 4.483 4.350 0.146 0.000 0.284 43 E C -1.036 175.523 176.600 -0.068 0.000 1.023 43 E CA 0.122 56.554 56.400 0.055 0.000 0.819 43 E CB 0.632 30.377 29.700 0.074 0.000 1.076 43 E HN 0.342 8.646 8.360 -0.094 0.000 0.396 44 K N 6.372 126.694 120.400 -0.131 0.000 2.307 44 K HA 0.302 4.470 4.320 -0.253 0.000 0.263 44 K C -1.745 174.737 176.600 -0.195 0.000 0.973 44 K CA -2.273 53.832 56.287 -0.303 0.000 0.846 44 K CB 1.353 33.399 32.500 -0.757 0.000 1.100 44 K HN 0.818 8.932 8.250 -0.074 0.092 0.438 45 D N 3.686 124.006 120.400 -0.133 0.000 2.210 45 D HA 0.245 5.046 4.640 -0.019 -0.173 0.249 45 D C 0.623 176.905 176.300 -0.030 0.000 1.078 45 D CA -0.949 53.020 54.000 -0.052 0.000 0.875 45 D CB 1.177 41.955 40.800 -0.036 0.000 1.175 45 D HN 0.374 8.660 8.370 -0.140 0.000 0.440 46 I N -1.275 119.314 120.570 0.031 0.000 3.790 46 I HA 0.463 4.816 4.170 0.068 -0.142 0.305 46 I C 0.726 176.859 176.117 0.026 0.000 1.253 46 I CA 0.100 61.439 61.300 0.065 0.000 1.355 46 I CB 1.360 39.441 38.000 0.135 0.000 1.137 46 I HN 0.727 8.857 8.210 0.042 0.106 0.435 47 A N 0.434 123.265 122.820 0.018 0.000 1.849 47 A HA -0.348 3.976 4.320 0.006 0.000 0.217 47 A C 0.716 178.299 177.584 -0.002 0.000 1.202 47 A CA 2.769 54.810 52.037 0.007 0.000 0.629 47 A CB -0.593 18.412 19.000 0.008 0.000 0.834 47 A HN 0.228 8.622 8.150 0.023 -0.230 0.447 48 A N -0.656 122.161 122.820 -0.006 0.000 1.823 48 A HA -0.149 4.165 4.320 -0.009 0.000 0.214 48 A C 0.129 177.706 177.584 -0.013 0.000 1.225 48 A CA 1.197 53.227 52.037 -0.011 0.000 0.604 48 A CB -0.028 18.962 19.000 -0.015 0.000 0.878 48 A HN -0.679 7.853 8.150 -0.006 -0.386 0.450 49 N N -0.446 118.243 118.700 -0.018 0.000 2.414 49 N HA -0.193 4.535 4.740 -0.020 0.000 0.268 49 N C 0.507 176.018 175.510 0.002 0.000 1.286 49 N CA 0.872 53.911 53.050 -0.018 0.000 0.896 49 N CB 0.491 38.955 38.487 -0.039 0.000 1.093 49 N HN -0.012 8.353 8.380 -0.025 0.000 0.480 50 E N 5.663 125.864 120.200 0.002 0.000 2.042 50 E HA -0.242 4.106 4.350 -0.004 0.000 0.189 50 E C 1.869 178.491 176.600 0.037 0.000 0.974 50 E CA 3.883 60.285 56.400 0.005 0.000 0.806 50 E CB 0.321 30.017 29.700 -0.007 0.000 0.769 50 E HN 0.471 8.829 8.360 -0.004 0.000 0.451 51 E N -1.110 119.115 120.200 0.041 0.000 2.136 51 E HA -0.514 3.893 4.350 0.094 0.000 0.208 51 E C 2.035 178.734 176.600 0.164 0.000 1.035 51 E CA 3.454 59.902 56.400 0.081 0.000 0.838 51 E CB -0.820 28.899 29.700 0.032 0.000 0.748 51 E HN 0.374 8.746 8.360 0.020 0.000 0.459 52 N N -0.889 117.898 118.700 0.145 0.000 2.043 52 N HA -0.368 4.620 4.740 0.412 0.000 0.193 52 N C 2.486 178.248 175.510 0.420 0.000 1.037 52 N CA 3.488 56.741 53.050 0.339 0.000 0.851 52 N CB -0.975 37.587 38.487 0.125 0.000 1.027 52 N HN 0.273 8.698 8.380 0.066 -0.005 0.422 53 R N 0.503 121.134 120.500 0.220 0.000 2.070 53 R HA -0.390 4.056 4.340 0.177 0.000 0.233 53 R C 2.212 178.529 176.300 0.028 0.000 1.137 53 R CA 3.464 59.631 56.100 0.110 0.000 0.945 53 R CB -0.056 30.247 30.300 0.005 0.000 0.845 53 R HN -0.533 7.756 8.270 0.143 0.066 0.430 54 K N -0.593 119.822 120.400 0.025 0.000 1.969 54 K HA -0.382 3.902 4.320 -0.061 0.000 0.216 54 K C 1.743 178.389 176.600 0.077 0.000 1.048 54 K CA 3.391 59.689 56.287 0.018 0.000 0.948 54 K CB -0.400 32.122 32.500 0.037 0.000 0.726 54 K HN 0.181 8.333 8.250 0.037 0.120 0.442 55 W N 0.589 121.865 121.300 -0.041 0.000 2.290 55 W HA -0.496 4.146 4.660 -0.031 0.000 0.328 55 W C 2.266 178.696 176.519 -0.148 0.000 1.272 55 W CA 3.648 60.959 57.345 -0.058 0.000 1.262 55 W CB -0.145 29.297 29.460 -0.030 0.000 1.151 55 W HN 0.374 8.621 8.180 0.306 0.117 0.473 56 M N -0.185 119.415 119.600 -0.002 0.000 2.089 56 M HA -0.687 3.232 4.480 -0.936 0.000 0.257 56 M C 2.085 178.219 176.300 -0.275 0.000 1.071 56 M CA 4.325 59.302 55.300 -0.538 0.000 1.096 56 M CB -0.186 31.913 32.600 -0.836 0.000 1.330 56 M HN 0.388 8.725 8.290 0.274 0.118 0.403 57 R N -1.479 118.964 120.500 -0.094 0.000 2.105 57 R HA -0.422 3.973 4.340 0.092 0.000 0.239 57 R C 2.476 178.757 176.300 -0.032 0.000 1.135 57 R CA 3.666 59.789 56.100 0.039 0.000 0.967 57 R CB -0.272 30.129 30.300 0.170 0.000 0.861 57 R HN 0.565 8.602 8.270 -0.058 0.199 0.442 58 E N -5.663 114.457 120.200 -0.133 0.000 2.347 58 E HA -0.209 4.085 4.350 -0.093 0.000 0.196 58 E C 0.675 177.099 176.600 -0.294 0.000 1.008 58 E CA 1.601 57.893 56.400 -0.181 0.000 0.852 58 E CB -0.377 29.212 29.700 -0.185 0.000 0.783 58 E HN 0.044 8.211 8.360 -0.150 0.103 0.505 59 N N -2.197 116.257 118.700 -0.410 0.000 2.349 59 N HA -0.010 4.492 4.740 -0.398 0.000 0.180 59 N C 0.448 175.896 175.510 -0.104 0.000 1.024 59 N CA 1.040 53.864 53.050 -0.377 0.000 0.869 59 N CB 1.790 39.896 38.487 -0.634 0.000 1.022 59 N HN -0.507 7.416 8.380 -0.427 0.201 0.433 60 V N 3.306 123.231 119.914 0.018 0.000 2.726 60 V HA -0.195 3.790 4.120 -0.226 0.000 0.304 60 V C -1.625 174.313 176.094 -0.261 0.000 1.115 60 V CA 0.908 63.146 62.300 -0.104 0.000 1.264 60 V CB -0.403 31.438 31.823 0.031 0.000 0.867 60 V HN 0.296 8.397 8.190 0.047 0.117 0.498 61 P HA 0.236 4.522 4.420 -0.222 0.000 0.274 61 P C 0.147 177.304 177.300 -0.239 0.000 1.231 61 P CA -0.966 61.941 63.100 -0.321 0.000 0.790 61 P CB 0.936 32.422 31.700 -0.357 0.000 0.951 62 E N 2.077 122.186 120.200 -0.153 0.000 2.077 62 E HA -0.390 3.895 4.350 -0.107 0.000 0.193 62 E C 0.941 177.480 176.600 -0.102 0.000 0.989 62 E CA 2.745 59.078 56.400 -0.111 0.000 0.800 62 E CB -0.306 29.344 29.700 -0.082 0.000 0.746 62 E HN 0.341 8.621 8.360 -0.133 0.000 0.452 63 N N -3.609 115.030 118.700 -0.103 0.000 2.443 63 N HA -0.190 4.516 4.740 -0.056 0.000 0.184 63 N C -0.098 175.364 175.510 -0.080 0.000 1.037 63 N CA 1.695 54.700 53.050 -0.075 0.000 0.896 63 N CB 0.082 38.532 38.487 -0.061 0.000 0.959 63 N HN 0.135 8.449 8.380 -0.110 0.000 0.442 64 S N -2.893 112.720 115.700 -0.146 0.000 2.514 64 S HA -0.043 4.399 4.470 -0.048 0.000 0.223 64 S C -0.300 174.250 174.600 -0.083 0.000 1.046 64 S CA 0.486 58.603 58.200 -0.139 0.000 0.914 64 S CB 1.354 64.313 63.200 -0.403 0.000 0.807 64 S HN -0.394 7.591 8.310 -0.198 0.206 0.497 65 R N 2.277 122.715 120.500 -0.102 0.000 2.679 65 R HA -0.024 4.299 4.340 -0.028 0.000 0.268 65 R C -1.692 174.591 176.300 -0.028 0.000 1.044 65 R CA -0.403 55.664 56.100 -0.054 0.000 1.105 65 R CB -0.138 30.120 30.300 -0.071 0.000 0.989 65 R HN -0.390 7.577 8.270 -0.135 0.222 0.447 66 P HA 0.136 4.557 4.420 0.002 0.000 0.307 66 P C -0.723 176.562 177.300 -0.026 0.000 1.306 66 P CA -0.677 62.421 63.100 -0.003 0.000 0.742 66 P CB 0.519 32.229 31.700 0.017 0.000 1.349 67 A N -2.161 120.646 122.820 -0.022 0.000 1.873 67 A HA -0.130 4.170 4.320 -0.032 0.000 0.215 67 A C 0.042 177.595 177.584 -0.052 0.000 1.186 67 A CA 1.808 53.826 52.037 -0.031 0.000 0.616 67 A CB 0.154 19.141 19.000 -0.021 0.000 0.823 67 A HN 0.222 8.366 8.150 -0.011 0.000 0.442 68 T N -3.816 110.705 114.554 -0.055 0.000 3.343 68 T HA -0.065 4.202 4.350 -0.139 0.000 0.383 68 T C -0.639 174.012 174.700 -0.081 0.000 1.615 68 T CA 0.466 62.510 62.100 -0.094 0.000 1.153 68 T CB -0.131 68.689 68.868 -0.081 0.000 1.434 68 T HN -0.555 7.663 8.240 -0.036 0.000 0.476 69 G N 5.697 114.402 108.800 -0.159 0.000 2.189 69 G HA2 -0.241 3.686 3.960 -0.055 0.000 0.113 69 G HA3 -0.241 3.738 3.960 0.033 0.000 0.113 69 G C -1.395 173.574 174.900 0.115 0.000 1.038 69 G CA -0.506 44.569 45.100 -0.042 0.000 0.704 69 G HN 0.290 8.396 8.290 -0.307 0.000 0.490 70 Y N -2.680 117.629 120.300 0.015 0.000 2.503 70 Y HA -0.360 4.197 4.550 0.012 0.000 0.051 70 Y C -2.466 173.456 175.900 0.037 0.000 1.698 70 Y CA -0.468 57.645 58.100 0.022 0.000 1.421 70 Y CB -1.145 37.333 38.460 0.031 0.000 2.066 70 Y HN -0.402 7.591 8.280 -0.478 0.000 0.253 71 P HA 0.119 4.621 4.420 0.137 0.000 0.282 71 P C -1.312 176.096 177.300 0.180 0.000 1.262 71 P CA -0.267 62.938 63.100 0.175 0.000 0.773 71 P CB 0.501 32.315 31.700 0.189 0.000 0.879 72 L N 3.433 124.742 121.223 0.142 0.000 2.418 72 L HA 0.192 4.605 4.340 0.122 0.000 0.265 72 L C -1.073 175.875 176.870 0.130 0.000 1.143 72 L CA -2.237 52.674 54.840 0.118 0.000 0.809 72 L CB -0.218 41.887 42.059 0.076 0.000 1.124 72 L HN 0.016 8.319 8.230 0.122 0.000 0.456 73 P HA 0.240 4.758 4.420 0.164 0.000 0.274 73 P C -2.237 175.109 177.300 0.077 0.000 1.256 73 P CA -1.942 61.231 63.100 0.122 0.000 0.795 73 P CB -1.017 30.750 31.700 0.112 0.000 1.038 74 P HA -0.040 4.454 4.420 0.123 0.000 0.276 74 P C -1.270 176.131 177.300 0.169 0.000 1.261 74 P CA -0.623 62.546 63.100 0.115 0.000 0.800 74 P CB 0.973 32.708 31.700 0.059 0.000 1.066 75 Q N -2.374 117.559 119.800 0.222 0.000 2.294 75 Q HA 0.254 4.698 4.340 0.174 0.000 0.264 75 Q C -1.039 175.139 176.000 0.298 0.000 0.992 75 Q CA -0.817 55.153 55.803 0.278 0.000 0.747 75 Q CB 2.534 31.553 28.738 0.468 0.000 1.262 75 Q HN -0.221 8.189 8.270 0.234 0.000 0.452 76 I N 4.242 124.823 120.570 0.018 0.000 2.428 76 I HA -0.101 4.158 4.170 0.150 0.000 0.289 76 I C -1.465 174.503 176.117 -0.248 0.000 1.019 76 I CA 1.029 62.310 61.300 -0.032 0.000 1.351 76 I CB 1.020 38.959 38.000 -0.101 0.000 1.412 76 I HN 0.535 8.689 8.210 -0.094 0.000 0.513 77 F N 6.368 126.319 119.950 0.003 0.000 2.573 77 F HA 0.250 4.811 4.527 -0.079 -0.081 0.316 77 F C -2.075 173.771 175.800 0.076 0.000 1.148 77 F CA -0.899 57.130 58.000 0.047 0.000 0.940 77 F CB 4.781 43.933 39.000 0.253 0.000 1.214 77 F HN 0.953 9.345 8.300 0.302 0.090 0.448 78 N N 3.742 122.539 118.700 0.163 0.000 2.448 78 N HA 0.030 4.838 4.740 0.112 0.000 0.250 78 N C 0.321 175.955 175.510 0.207 0.000 1.136 78 N CA 0.820 53.948 53.050 0.130 0.000 0.953 78 N CB -0.006 38.507 38.487 0.043 0.000 1.251 78 N HN 0.300 8.642 8.380 0.066 0.077 0.502 79 E N 4.591 124.914 120.200 0.206 0.000 4.609 79 E HA -0.556 3.876 4.350 0.136 0.000 0.178 79 E C -0.903 175.849 176.600 0.254 0.000 1.274 79 E CA 3.381 59.888 56.400 0.178 0.000 2.344 79 E CB -1.012 28.766 29.700 0.130 0.000 1.833 79 E HN 0.466 8.942 8.360 0.193 0.000 0.404 80 S N -2.708 113.208 115.700 0.360 0.000 2.874 80 S HA 0.081 4.951 4.470 0.666 0.000 0.271 80 S C -0.658 174.349 174.600 0.679 0.000 1.061 80 S CA 0.237 58.792 58.200 0.592 0.000 1.029 80 S CB 1.430 64.928 63.200 0.497 0.000 0.925 80 S HN 0.166 8.594 8.310 0.314 0.070 0.459 81 Q N 0.100 120.158 119.800 0.430 0.000 2.492 81 Q HA -0.026 4.504 4.340 0.317 0.000 0.238 81 Q C -1.305 174.892 176.000 0.329 0.000 1.045 81 Q CA 0.744 56.744 55.803 0.329 0.000 0.934 81 Q CB 1.895 30.736 28.738 0.171 0.000 1.276 81 Q HN -0.743 7.718 8.270 0.319 0.000 0.521 82 Y N 2.409 122.658 120.300 -0.085 0.000 2.352 82 Y HA 0.001 3.731 4.550 -1.367 0.000 0.326 82 Y C -0.755 174.901 175.900 -0.406 0.000 1.166 82 Y CA 0.046 57.745 58.100 -0.667 0.000 1.182 82 Y CB 1.711 39.808 38.460 -0.605 0.000 1.216 82 Y HN 0.218 8.627 8.280 0.215 0.000 0.474 83 R N 4.127 123.990 120.500 -1.060 0.000 2.191 83 R HA 0.468 4.592 4.340 -0.360 0.000 0.187 83 R C -0.264 175.708 176.300 -0.545 0.000 1.078 83 R CA -0.952 54.697 56.100 -0.751 0.000 1.139 83 R CB 1.990 31.646 30.300 -1.073 0.000 1.120 83 R HN 0.076 7.358 8.270 -1.648 0.000 0.536 84 G N -2.131 106.146 108.800 -0.872 0.000 2.322 84 G HA2 0.027 4.002 3.960 0.025 0.000 0.295 84 G HA3 0.027 4.348 3.960 0.602 0.000 0.295 84 G C -2.799 172.096 174.900 -0.009 0.000 1.369 84 G CA -0.160 44.902 45.100 -0.063 0.000 0.821 84 G HN -0.648 6.925 8.290 -1.195 0.000 0.536 85 D N -1.436 119.077 120.400 0.188 0.000 2.494 85 D HA 0.307 5.033 4.640 0.143 0.000 0.259 85 D C 0.371 176.810 176.300 0.232 0.000 1.109 85 D CA -2.480 51.638 54.000 0.197 0.000 1.040 85 D CB 2.424 43.363 40.800 0.232 0.000 1.175 85 D HN -0.094 8.416 8.370 0.234 0.000 0.584 86 Y N 0.207 120.563 120.300 0.093 0.000 2.172 86 Y HA -0.552 4.091 4.550 0.154 0.000 0.280 86 Y C 0.534 176.535 175.900 0.169 0.000 1.209 86 Y CA 5.163 63.340 58.100 0.129 0.000 1.171 86 Y CB 0.007 38.496 38.460 0.049 0.000 0.965 86 Y HN -0.202 8.267 8.280 0.314 0.000 0.520 87 D N -1.210 119.340 120.400 0.250 0.000 2.084 87 D HA -0.433 4.238 4.640 0.051 0.000 0.194 87 D C 1.722 177.969 176.300 -0.088 0.000 0.990 87 D CA 3.720 57.777 54.000 0.095 0.000 0.826 87 D CB -0.915 39.977 40.800 0.153 0.000 0.971 87 D HN 0.019 8.837 8.370 0.361 -0.231 0.453 88 A N -0.294 122.461 122.820 -0.109 0.000 2.019 88 A HA -0.201 3.915 4.320 -0.340 0.000 0.219 88 A C 1.920 178.960 177.584 -0.907 0.000 1.164 88 A CA 2.492 54.281 52.037 -0.414 0.000 0.644 88 A CB -0.354 18.511 19.000 -0.225 0.000 0.805 88 A HN -0.643 7.690 8.150 0.023 -0.169 0.449 89 F N 0.832 120.367 119.950 -0.692 0.000 2.084 89 F HA -0.359 3.642 4.527 -0.877 0.000 0.296 89 F C 1.197 176.660 175.800 -0.561 0.000 1.111 89 F CA 2.969 60.597 58.000 -0.620 0.000 1.224 89 F CB 0.262 39.094 39.000 -0.280 0.000 0.991 89 F HN 0.344 8.366 8.300 -0.082 0.229 0.471 90 F N 0.938 120.404 119.950 -0.806 0.000 2.102 90 F HA -0.498 3.387 4.527 -1.070 0.000 0.298 90 F C 1.520 176.946 175.800 -0.624 0.000 1.105 90 F CA 3.434 60.938 58.000 -0.827 0.000 1.239 90 F CB 0.293 38.875 39.000 -0.697 0.000 0.991 90 F HN 0.560 8.581 8.300 -0.280 0.111 0.474 91 E N -0.154 119.787 120.200 -0.431 0.000 2.038 91 E HA -0.542 3.575 4.350 -0.389 0.000 0.195 91 E C 2.115 178.424 176.600 -0.484 0.000 1.000 91 E CA 3.533 59.691 56.400 -0.404 0.000 0.803 91 E CB -0.178 29.365 29.700 -0.261 0.000 0.750 91 E HN 0.084 8.271 8.360 -0.289 0.000 0.448 92 A N -2.023 120.451 122.820 -0.577 0.000 2.019 92 A HA -0.313 3.807 4.320 -0.333 0.000 0.219 92 A C 1.591 178.888 177.584 -0.478 0.000 1.164 92 A CA 3.276 55.025 52.037 -0.480 0.000 0.644 92 A CB -0.667 17.995 19.000 -0.563 0.000 0.805 92 A HN -0.121 7.605 8.150 -0.706 0.000 0.449 93 R N -1.557 118.524 120.500 -0.698 0.000 2.055 93 R HA -0.307 3.687 4.340 -0.577 0.000 0.228 93 R C 2.701 178.680 176.300 -0.534 0.000 1.143 93 R CA 3.566 59.246 56.100 -0.700 0.000 0.945 93 R CB -0.152 29.547 30.300 -1.002 0.000 0.841 93 R HN -0.634 6.969 8.270 -0.839 0.164 0.429 94 E N -0.004 119.805 120.200 -0.651 0.000 2.130 94 E HA -0.292 3.780 4.350 -0.464 0.000 0.196 94 E C 1.844 178.259 176.600 -0.308 0.000 0.998 94 E CA 2.305 58.406 56.400 -0.498 0.000 0.806 94 E CB -0.842 28.525 29.700 -0.556 0.000 0.738 94 E HN 0.272 8.120 8.360 -0.853 0.000 0.459 95 N N -3.730 114.796 118.700 -0.288 0.000 2.449 95 N HA -0.093 4.552 4.740 -0.157 0.000 0.191 95 N C -0.895 174.527 175.510 -0.146 0.000 1.161 95 N CA -0.077 52.862 53.050 -0.185 0.000 0.863 95 N CB 0.244 38.633 38.487 -0.163 0.000 0.980 95 N HN -0.411 7.749 8.380 -0.350 0.010 0.458 96 N N -3.434 115.159 118.700 -0.179 0.000 2.714 96 N HA -0.449 4.277 4.740 -0.148 -0.075 0.252 96 N C -1.978 173.497 175.510 -0.058 0.000 1.014 96 N CA 1.545 54.526 53.050 -0.116 0.000 0.735 96 N CB -1.982 36.467 38.487 -0.064 0.000 0.924 96 N HN 0.362 8.349 8.380 -0.248 0.245 0.540 97 A N -5.070 117.697 122.820 -0.087 0.000 2.585 97 A HA 0.430 5.073 4.320 0.059 -0.288 0.281 97 A C -0.615 176.981 177.584 0.019 0.000 0.945 97 A CA -0.906 51.129 52.037 -0.003 0.000 1.031 97 A CB 1.048 20.043 19.000 -0.009 0.000 1.221 97 A HN 0.725 8.662 8.150 -0.167 0.113 0.496 98 V N 3.144 123.016 119.914 -0.069 0.000 2.237 98 V HA -0.529 3.600 4.120 0.014 0.000 0.245 98 V C 1.301 177.495 176.094 0.167 0.000 1.046 98 V CA 4.310 66.594 62.300 -0.027 0.000 1.007 98 V CB -0.018 31.671 31.823 -0.224 0.000 0.638 98 V HN -0.277 7.875 8.190 -0.141 -0.046 0.445 99 Y N -2.672 117.740 120.300 0.185 0.000 2.139 99 Y HA -0.531 4.127 4.550 0.179 0.000 0.282 99 Y C 1.918 177.886 175.900 0.114 0.000 1.179 99 Y CA 3.317 61.508 58.100 0.151 0.000 1.161 99 Y CB -1.405 37.119 38.460 0.107 0.000 0.970 99 Y HN -0.303 8.163 8.280 -0.121 -0.258 0.511 100 A N -2.057 120.924 122.820 0.268 0.000 1.930 100 A HA -0.223 4.187 4.320 0.150 0.000 0.217 100 A C 2.419 180.105 177.584 0.171 0.000 1.175 100 A CA 2.234 54.377 52.037 0.177 0.000 0.627 100 A CB -0.721 18.361 19.000 0.137 0.000 0.815 100 A HN 0.179 8.389 8.150 0.257 0.094 0.443 101 F N -1.241 118.735 119.950 0.043 0.000 2.604 101 F HA -0.110 4.422 4.527 0.009 0.000 0.298 101 F C -0.726 175.095 175.800 0.034 0.000 1.131 101 F CA 0.888 58.897 58.000 0.014 0.000 1.457 101 F CB 0.247 39.228 39.000 -0.032 0.000 1.095 101 F HN -0.218 8.158 8.300 0.320 0.116 0.574 102 L N -4.542 116.644 121.223 -0.062 0.000 2.766 102 L HA 0.199 4.320 4.340 -0.364 0.000 0.242 102 L C -0.105 176.757 176.870 -0.013 0.000 1.136 102 L CA -1.047 53.724 54.840 -0.114 0.000 0.933 102 L CB 0.342 42.451 42.059 0.083 0.000 1.241 102 L HN -0.758 7.351 8.230 0.133 0.201 0.522 103 G N -1.781 107.031 108.800 0.020 0.000 2.168 103 G HA2 -0.382 3.605 3.960 0.044 0.000 0.257 103 G HA3 -0.382 3.589 3.960 0.018 0.000 0.257 103 G C -0.208 174.735 174.900 0.072 0.000 0.997 103 G CA 0.877 46.001 45.100 0.040 0.000 0.708 103 G HN -0.530 7.588 8.290 0.035 0.193 0.520 104 L N -1.974 119.325 121.223 0.125 0.000 2.657 104 L HA 0.188 4.574 4.340 0.077 0.000 0.240 104 L C -0.622 176.282 176.870 0.057 0.000 1.151 104 L CA -1.084 53.828 54.840 0.120 0.000 0.831 104 L CB 0.543 42.742 42.059 0.233 0.000 1.539 104 L HN 0.033 8.234 8.230 0.171 0.131 0.511 105 T N -0.084 114.430 114.554 -0.066 0.000 2.888 105 T HA 0.172 4.486 4.350 -0.060 0.000 0.284 105 T C -1.209 173.246 174.700 -0.408 0.000 1.017 105 T CA -0.991 61.025 62.100 -0.141 0.000 1.022 105 T CB 1.021 69.827 68.868 -0.104 0.000 1.013 105 T HN -0.113 8.070 8.240 -0.095 0.000 0.465 106 A N 3.635 126.290 122.820 -0.275 0.000 2.312 106 A HA 0.466 4.289 4.320 -0.827 0.000 0.328 106 A C -1.986 175.471 177.584 -0.212 0.000 1.158 106 A CA -2.348 49.489 52.037 -0.333 0.000 0.821 106 A CB 0.151 19.144 19.000 -0.011 0.000 1.170 106 A HN 0.091 8.167 8.150 -0.123 0.000 0.490 107 P HA 0.322 4.679 4.420 -0.104 0.000 0.275 107 P C -2.229 175.046 177.300 -0.040 0.000 1.228 107 P CA -2.004 61.038 63.100 -0.096 0.000 0.786 107 P CB -0.740 30.920 31.700 -0.066 0.000 0.927 108 P HA -0.069 4.343 4.420 -0.013 0.000 0.279 108 P C -0.376 176.920 177.300 -0.006 0.000 1.318 108 P CA 0.216 63.307 63.100 -0.016 0.000 0.819 108 P CB -0.867 30.823 31.700 -0.017 0.000 0.927 109 G N 4.682 113.483 108.800 0.002 0.000 2.480 109 G HA2 -0.224 3.739 3.960 0.005 0.000 0.193 109 G HA3 -0.224 3.738 3.960 0.005 0.000 0.193 109 G C -0.208 174.701 174.900 0.015 0.000 1.004 109 G CA -0.328 44.776 45.100 0.006 0.000 0.696 109 G HN 0.246 8.538 8.290 0.004 0.000 0.478 110 S N 1.125 116.839 115.700 0.023 0.000 2.606 110 S HA 0.073 4.565 4.470 0.037 0.000 0.257 110 S C 0.326 174.951 174.600 0.041 0.000 1.327 110 S CA 0.298 58.523 58.200 0.043 0.000 0.984 110 S CB 1.207 64.453 63.200 0.077 0.000 0.941 110 S HN -0.552 7.714 8.310 0.018 0.054 0.576 111 K N 1.078 121.505 120.400 0.045 0.000 2.288 111 K HA -0.242 4.090 4.320 0.019 0.000 0.201 111 K C 1.993 178.617 176.600 0.041 0.000 1.048 111 K CA 2.714 59.019 56.287 0.030 0.000 0.956 111 K CB 0.022 32.531 32.500 0.015 0.000 0.746 111 K HN 0.583 8.864 8.250 0.053 0.000 0.461 112 E N -4.409 115.839 120.200 0.079 0.000 2.208 112 E HA -0.165 4.367 4.350 0.078 -0.135 0.193 112 E C 0.366 177.006 176.600 0.068 0.000 0.988 112 E CA 2.145 58.607 56.400 0.104 0.000 0.828 112 E CB -0.248 29.591 29.700 0.232 0.000 0.763 112 E HN 0.436 8.827 8.360 0.103 0.030 0.478 113 A N -2.172 120.676 122.820 0.047 0.000 1.973 113 A HA 0.081 4.416 4.320 0.025 0.000 0.210 113 A C 1.271 178.866 177.584 0.017 0.000 1.200 113 A CA 1.171 53.223 52.037 0.025 0.000 0.707 113 A CB 0.862 19.869 19.000 0.012 0.000 0.862 113 A HN -0.528 7.506 8.150 0.049 0.145 0.461 114 E N -1.869 118.342 120.200 0.017 0.000 2.012 114 E HA -0.221 4.134 4.350 0.008 0.000 0.197 114 E C 0.466 177.071 176.600 0.008 0.000 1.007 114 E CA 1.706 58.112 56.400 0.010 0.000 0.816 114 E CB 0.896 30.601 29.700 0.009 0.000 0.762 114 E HN -0.058 8.203 8.360 0.022 0.112 0.451 115 V N -0.149 119.769 119.914 0.008 0.000 5.560 115 V HA -0.290 3.829 4.120 -0.002 0.000 0.297 115 V C -0.901 175.193 176.094 -0.001 0.000 0.697 115 V CA 1.087 63.388 62.300 0.002 0.000 1.103 115 V CB -1.166 30.660 31.823 0.006 0.000 1.292 115 V HN -0.294 7.902 8.190 0.010 0.000 0.440 116 S N 5.867 121.564 115.700 -0.005 0.000 2.614 116 S HA 0.063 4.530 4.470 -0.005 0.000 0.259 116 S C -0.835 173.759 174.600 -0.009 0.000 1.118 116 S CA -0.339 57.858 58.200 -0.006 0.000 1.065 116 S CB 0.476 63.674 63.200 -0.003 0.000 1.121 116 S HN -0.101 8.205 8.310 -0.007 0.000 0.458 117 G N 4.471 113.264 108.800 -0.011 0.000 2.384 117 G HA2 0.060 4.014 3.960 -0.011 0.000 0.300 117 G HA3 0.060 4.011 3.960 -0.016 0.000 0.300 117 G C -3.103 171.789 174.900 -0.014 0.000 1.582 117 G CA 0.338 45.430 45.100 -0.013 0.000 0.875 117 G HN -0.485 7.799 8.290 -0.010 0.000 0.628 118 P HA 0.178 4.590 4.420 -0.013 0.000 0.276 118 P C -0.973 176.316 177.300 -0.018 0.000 1.261 118 P CA -0.663 62.429 63.100 -0.014 0.000 0.800 118 P CB 0.859 32.552 31.700 -0.012 0.000 1.066 119 S N -0.265 115.425 115.700 -0.017 0.000 3.441 119 S HA -0.199 4.260 4.470 -0.019 0.000 0.521 119 S C -1.274 173.310 174.600 -0.027 0.000 0.703 119 S CA 0.401 58.589 58.200 -0.021 0.000 1.346 119 S CB 0.042 63.229 63.200 -0.021 0.000 1.241 119 S HN -0.103 8.199 8.310 -0.015 0.000 0.764 120 S N 4.096 119.780 115.700 -0.026 0.000 2.603 120 S HA 0.183 4.629 4.470 -0.041 0.000 0.274 120 S C 0.408 174.989 174.600 -0.031 0.000 1.168 120 S CA -0.379 57.801 58.200 -0.032 0.000 0.963 120 S CB 2.065 65.248 63.200 -0.028 0.000 1.078 120 S HN -0.252 8.045 8.310 -0.022 0.000 0.477 121 G N 0.000 108.776 108.800 -0.040 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.932 3.960 -0.046 0.000 0.244 121 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 121 G HN 0.000 8.260 8.290 -0.050 0.000 0.925