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 2d9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLVR GGWLWRQSSI LRRWKRNWFA LWLDGTLGYY HDETAQDEED DATA SEQUENCE RVVIHFNVRD IKVGQECQDV QPPEGRSRDG LLTVNLREGS RLHLCAETRD DATA SEQUENCE DAIAWKTALM EANSTPAPAG ATVPSGPSSG 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N -0.973 114.710 115.700 -0.028 0.000 3.549 2 S HA -0.238 4.216 4.470 -0.026 0.000 0.366 2 S C -0.581 173.996 174.600 -0.037 0.000 1.012 2 S CA 0.749 58.931 58.200 -0.030 0.000 1.141 2 S CB -0.432 62.749 63.200 -0.031 0.000 0.910 2 S HN 0.136 8.431 8.310 -0.024 0.000 0.471 3 S N -2.500 113.177 115.700 -0.038 0.000 3.698 3 S HA -0.313 4.132 4.470 -0.043 0.000 0.338 3 S C 0.377 174.937 174.600 -0.067 0.000 1.089 3 S CA 0.529 58.701 58.200 -0.046 0.000 0.991 3 S CB -0.474 62.702 63.200 -0.041 0.000 0.909 3 S HN 0.148 8.426 8.310 -0.033 0.011 0.485 4 G N 0.927 109.684 108.800 -0.072 0.000 2.603 4 G HA2 -0.300 3.600 3.960 -0.100 0.000 0.245 4 G HA3 -0.300 3.580 3.960 -0.134 0.000 0.245 4 G C -2.000 172.827 174.900 -0.122 0.000 1.195 4 G CA -0.261 44.773 45.100 -0.109 0.000 0.953 4 G HN -0.057 8.078 8.290 -0.057 0.121 0.566 5 S N 1.102 116.686 115.700 -0.192 0.000 2.533 5 S HA 0.051 4.472 4.470 -0.082 0.000 0.271 5 S C -1.331 173.156 174.600 -0.187 0.000 1.143 5 S CA -0.598 57.499 58.200 -0.172 0.000 0.891 5 S CB 2.190 65.260 63.200 -0.217 0.000 1.105 5 S HN -0.023 8.143 8.310 -0.240 0.000 0.468 6 S N 3.753 119.417 115.700 -0.061 0.000 2.789 6 S HA 0.161 4.589 4.470 -0.070 0.000 0.286 6 S C -1.285 173.360 174.600 0.075 0.000 1.153 6 S CA 0.321 58.508 58.200 -0.023 0.000 1.084 6 S CB 0.341 63.529 63.200 -0.020 0.000 1.036 6 S HN 0.435 8.737 8.310 -0.013 0.000 0.484 7 G N 3.533 112.428 108.800 0.159 0.000 3.014 7 G HA2 -0.213 3.857 3.960 0.184 0.000 0.683 7 G HA3 -0.213 3.842 3.960 0.158 0.000 0.683 7 G C -3.182 171.945 174.900 0.378 0.000 1.271 7 G CA -0.693 44.537 45.100 0.217 0.000 0.843 7 G HN 0.180 8.558 8.290 0.145 0.000 0.612 8 L N 3.278 124.686 121.223 0.308 0.000 2.334 8 L HA 0.759 5.381 4.340 0.225 -0.147 0.276 8 L C -0.178 176.728 176.870 0.061 0.000 1.014 8 L CA -1.534 53.422 54.840 0.193 0.000 0.815 8 L CB 2.558 44.693 42.059 0.128 0.000 1.268 8 L HN 0.122 8.493 8.230 0.236 0.000 0.428 9 V N 4.589 124.491 119.914 -0.019 0.000 2.403 9 V HA -0.023 4.090 4.120 -0.013 0.000 0.239 9 V C -0.672 175.359 176.094 -0.105 0.000 1.041 9 V CA 1.374 63.649 62.300 -0.042 0.000 1.051 9 V CB 0.836 32.638 31.823 -0.036 0.000 0.704 9 V HN 0.520 8.665 8.190 -0.075 0.000 0.472 10 R N -2.723 117.679 120.500 -0.163 0.000 2.774 10 R HA 0.300 4.539 4.340 -0.168 0.000 0.272 10 R C -1.838 174.367 176.300 -0.159 0.000 1.000 10 R CA -1.037 54.924 56.100 -0.233 0.000 0.906 10 R CB 3.698 33.664 30.300 -0.555 0.000 1.227 10 R HN -0.441 7.736 8.270 -0.154 0.000 0.468 11 G N 0.946 109.701 108.800 -0.075 0.000 2.618 11 G HA2 0.300 4.293 3.960 -0.307 0.000 0.289 11 G HA3 0.300 4.382 3.960 0.204 0.000 0.289 11 G C -1.903 173.111 174.900 0.191 0.000 1.493 11 G CA 0.184 45.280 45.100 -0.007 0.000 1.133 11 G HN 0.190 8.433 8.290 -0.079 0.000 0.578 12 G N 2.631 111.518 108.800 0.145 0.000 2.818 12 G HA2 0.445 4.646 3.960 0.402 0.000 0.286 12 G HA3 0.445 4.592 3.960 0.312 0.000 0.286 12 G C -2.681 172.365 174.900 0.243 0.000 1.364 12 G CA -1.347 43.935 45.100 0.302 0.000 0.938 12 G HN -0.691 7.704 8.290 0.175 0.000 0.490 13 W N -0.778 120.679 121.300 0.262 0.000 2.361 13 W HA 0.473 5.431 4.660 0.236 -0.156 0.309 13 W C -0.025 176.515 176.519 0.034 0.000 1.122 13 W CA -0.644 56.795 57.345 0.157 0.000 1.208 13 W CB 1.080 30.573 29.460 0.055 0.000 1.246 13 W HN 0.125 8.673 8.180 0.614 0.000 0.490 14 L N 1.215 122.524 121.223 0.144 0.000 2.371 14 L HA 0.349 4.711 4.340 0.037 0.000 0.262 14 L C -1.548 175.306 176.870 -0.027 0.000 1.006 14 L CA -1.360 53.470 54.840 -0.017 0.000 0.818 14 L CB 3.777 45.652 42.059 -0.307 0.000 1.354 14 L HN 0.797 9.142 8.230 0.191 0.000 0.415 15 W N 0.740 122.131 121.300 0.153 0.000 2.331 15 W HA 0.302 5.362 4.660 0.312 -0.212 0.306 15 W C -0.868 175.936 176.519 0.475 0.000 1.162 15 W CA -0.657 56.866 57.345 0.296 0.000 1.232 15 W CB 1.158 30.720 29.460 0.170 0.000 1.235 15 W HN 0.164 8.509 8.180 0.275 0.000 0.479 16 R N 3.322 124.183 120.500 0.601 0.000 2.514 16 R HA 0.568 5.236 4.340 0.263 -0.170 0.301 16 R C -1.305 175.023 176.300 0.046 0.000 0.962 16 R CA -2.118 54.155 56.100 0.288 0.000 0.882 16 R CB 3.954 34.345 30.300 0.152 0.000 1.143 16 R HN 0.959 9.559 8.270 0.550 0.000 0.452 17 Q N 7.734 127.247 119.800 -0.478 0.000 2.279 17 Q HA 0.020 4.057 4.340 -0.779 -0.165 0.256 17 Q C -1.088 174.659 176.000 -0.422 0.000 0.937 17 Q CA 0.021 55.339 55.803 -0.808 0.000 0.933 17 Q CB 1.372 29.294 28.738 -1.361 0.000 1.189 17 Q HN -0.193 7.813 8.270 -0.439 0.000 0.417 18 S N 4.422 119.942 115.700 -0.300 0.000 2.645 18 S HA 0.137 4.507 4.470 -0.166 0.000 0.266 18 S C 0.254 174.719 174.600 -0.225 0.000 1.258 18 S CA -0.590 57.494 58.200 -0.194 0.000 0.990 18 S CB 1.147 64.285 63.200 -0.103 0.000 0.967 18 S HN 0.443 8.457 8.310 -0.292 0.121 0.556 19 S N 1.657 117.260 115.700 -0.161 0.000 2.527 19 S HA 0.066 4.417 4.470 -0.199 0.000 0.225 19 S C 0.944 175.482 174.600 -0.103 0.000 1.046 19 S CA 1.539 59.648 58.200 -0.152 0.000 0.929 19 S CB 0.177 63.304 63.200 -0.122 0.000 0.851 19 S HN 0.457 8.695 8.310 -0.121 0.000 0.565 20 I N 0.943 121.470 120.570 -0.071 0.000 2.286 20 I HA -0.302 3.841 4.170 -0.046 0.000 0.248 20 I C 0.530 176.619 176.117 -0.046 0.000 1.115 20 I CA 2.284 63.555 61.300 -0.048 0.000 1.392 20 I CB 0.509 38.490 38.000 -0.030 0.000 1.065 20 I HN 0.155 8.325 8.210 -0.067 0.000 0.418 21 L N -3.076 118.116 121.223 -0.051 0.000 2.477 21 L HA -0.015 4.308 4.340 -0.028 0.000 0.220 21 L C -0.272 176.561 176.870 -0.061 0.000 1.106 21 L CA 0.160 54.976 54.840 -0.040 0.000 0.851 21 L CB 0.889 42.934 42.059 -0.022 0.000 0.994 21 L HN -0.490 7.694 8.230 -0.058 0.011 0.462 22 R N -3.035 117.403 120.500 -0.103 0.000 3.225 22 R HA -0.393 4.062 4.340 -0.206 -0.238 0.245 22 R C -1.182 175.036 176.300 -0.138 0.000 0.928 22 R CA 0.890 56.904 56.100 -0.144 0.000 0.632 22 R CB -1.699 28.538 30.300 -0.105 0.000 1.038 22 R HN -0.152 7.895 8.270 -0.110 0.158 0.461 23 R N -1.933 118.477 120.500 -0.151 0.000 2.707 23 R HA 0.207 4.506 4.340 -0.069 0.000 0.272 23 R C -1.698 174.551 176.300 -0.085 0.000 1.011 23 R CA -1.893 54.160 56.100 -0.079 0.000 0.893 23 R CB 2.517 32.829 30.300 0.020 0.000 1.233 23 R HN -0.319 7.855 8.270 -0.161 0.000 0.464 24 W N 1.433 122.753 121.300 0.034 0.000 2.202 24 W HA 0.140 5.008 4.660 0.160 -0.112 0.332 24 W C 0.088 176.799 176.519 0.322 0.000 1.263 24 W CA 0.122 57.550 57.345 0.137 0.000 1.223 24 W CB 0.735 30.199 29.460 0.007 0.000 1.128 24 W HN 0.301 8.666 8.180 0.308 0.000 0.573 25 K N -1.780 119.075 120.400 0.758 0.000 2.536 25 K HA 0.312 5.126 4.320 0.824 0.000 0.269 25 K C -1.666 175.181 176.600 0.413 0.000 0.965 25 K CA -2.209 54.461 56.287 0.638 0.000 0.860 25 K CB 3.334 36.007 32.500 0.288 0.000 1.423 25 K HN 0.596 9.260 8.250 0.739 0.029 0.438 26 R N 0.790 121.288 120.500 -0.004 0.000 2.389 26 R HA 0.020 3.964 4.340 -0.660 0.000 0.295 26 R C -0.303 176.083 176.300 0.143 0.000 1.075 26 R CA 0.855 56.797 56.100 -0.263 0.000 1.005 26 R CB 0.410 30.545 30.300 -0.275 0.000 0.987 26 R HN 0.354 8.713 8.270 0.148 0.000 0.452 27 N N 3.395 122.211 118.700 0.193 0.000 2.308 27 N HA 0.228 5.029 4.740 0.102 0.000 0.283 27 N C -2.515 173.036 175.510 0.069 0.000 1.105 27 N CA 0.184 53.322 53.050 0.147 0.000 0.840 27 N CB 4.758 43.341 38.487 0.160 0.000 1.633 27 N HN 0.208 8.673 8.380 0.142 0.000 0.476 28 W N 5.616 126.659 121.300 -0.427 0.000 2.311 28 W HA 0.478 4.963 4.660 -0.579 -0.173 0.317 28 W C -2.292 174.110 176.519 -0.195 0.000 1.065 28 W CA -1.105 55.906 57.345 -0.557 0.000 1.364 28 W CB 0.913 29.812 29.460 -0.935 0.000 1.233 28 W HN -0.119 8.021 8.180 -0.068 0.000 0.409 29 F N 8.252 127.770 119.950 -0.719 0.000 2.408 29 F HA 0.125 4.383 4.527 -0.449 0.000 0.344 29 F C -1.519 173.677 175.800 -1.005 0.000 1.112 29 F CA -1.302 56.278 58.000 -0.700 0.000 1.096 29 F CB 1.606 40.181 39.000 -0.708 0.000 1.129 29 F HN -0.260 7.992 8.300 -0.080 0.000 0.486 30 A N 3.612 125.929 122.820 -0.837 0.000 2.353 30 A HA 0.795 4.921 4.320 -0.664 -0.205 0.299 30 A C -2.445 174.704 177.584 -0.725 0.000 1.089 30 A CA -1.801 49.684 52.037 -0.921 0.000 0.736 30 A CB 3.179 21.321 19.000 -1.429 0.000 1.195 30 A HN 0.425 8.198 8.150 -0.629 0.000 0.447 31 L N 4.024 124.980 121.223 -0.445 0.000 2.312 31 L HA 0.629 4.946 4.340 -0.274 -0.142 0.281 31 L C -1.541 175.087 176.870 -0.403 0.000 1.070 31 L CA -1.063 53.598 54.840 -0.298 0.000 0.805 31 L CB 2.700 44.775 42.059 0.027 0.000 1.174 31 L HN -0.404 7.667 8.230 -0.264 0.000 0.434 32 W N 3.575 124.919 121.300 0.073 0.000 2.570 32 W HA 0.518 5.348 4.660 0.059 -0.135 0.337 32 W C 1.604 178.155 176.519 0.053 0.000 1.067 32 W CA -2.038 55.343 57.345 0.060 0.000 1.229 32 W CB 1.958 31.451 29.460 0.055 0.000 1.355 32 W HN 0.701 8.897 8.180 0.027 0.000 0.555 33 L N 2.129 123.548 121.223 0.327 0.000 2.079 33 L HA -0.477 3.953 4.340 0.150 0.000 0.210 33 L C 1.223 178.180 176.870 0.145 0.000 1.081 33 L CA 3.128 58.078 54.840 0.183 0.000 0.752 33 L CB -0.503 41.641 42.059 0.142 0.000 0.896 33 L HN 0.318 8.795 8.230 0.410 0.000 0.433 34 D N -3.606 116.886 120.400 0.154 0.000 2.315 34 D HA -0.199 4.457 4.640 0.027 0.000 0.211 34 D C 0.709 177.059 176.300 0.083 0.000 0.977 34 D CA 0.979 55.027 54.000 0.079 0.000 0.894 34 D CB 0.252 41.087 40.800 0.059 0.000 0.910 34 D HN -0.312 8.167 8.370 0.206 0.015 0.490 35 G N -1.697 107.198 108.800 0.160 0.000 2.215 35 G HA2 -0.349 3.721 3.960 0.184 0.000 0.198 35 G HA3 -0.349 3.723 3.960 0.187 0.000 0.198 35 G C -1.557 173.457 174.900 0.190 0.000 1.047 35 G CA -0.244 44.964 45.100 0.181 0.000 0.747 35 G HN -0.148 8.073 8.290 0.206 0.193 0.495 36 T N -3.346 111.343 114.554 0.225 0.000 2.916 36 T HA 0.692 5.243 4.350 0.167 -0.100 0.292 36 T C -2.406 172.408 174.700 0.191 0.000 1.055 36 T CA -2.555 59.678 62.100 0.221 0.000 1.009 36 T CB 3.719 72.747 68.868 0.267 0.000 1.118 36 T HN -0.752 7.655 8.240 0.279 0.000 0.497 37 L N 2.568 123.867 121.223 0.126 0.000 2.372 37 L HA 0.486 4.806 4.340 -0.033 0.000 0.273 37 L C -2.102 174.763 176.870 -0.009 0.000 0.989 37 L CA -0.474 54.392 54.840 0.043 0.000 0.841 37 L CB 3.643 45.744 42.059 0.071 0.000 1.225 37 L HN 0.921 9.123 8.230 0.120 0.100 0.414 38 G N 5.171 113.928 108.800 -0.073 0.000 2.590 38 G HA2 0.723 4.536 3.960 -0.473 0.000 0.310 38 G HA3 0.723 4.678 3.960 -0.010 0.000 0.310 38 G C -2.577 172.141 174.900 -0.303 0.000 1.347 38 G CA -0.826 44.140 45.100 -0.222 0.000 0.963 38 G HN 0.088 8.295 8.290 -0.139 0.000 0.494 39 Y N 2.112 122.121 120.300 -0.484 0.000 2.341 39 Y HA 0.915 5.380 4.550 -0.424 -0.170 0.338 39 Y C -1.829 173.866 175.900 -0.343 0.000 0.965 39 Y CA -3.341 54.408 58.100 -0.585 0.000 1.108 39 Y CB 1.324 38.956 38.460 -1.380 0.000 1.180 39 Y HN -0.468 6.894 8.280 -1.530 0.000 0.458 40 Y N 0.045 120.416 120.300 0.118 0.000 2.602 40 Y HA 0.324 4.959 4.550 0.142 0.000 0.330 40 Y C 1.026 177.062 175.900 0.228 0.000 1.114 40 Y CA -1.819 56.392 58.100 0.185 0.000 1.182 40 Y CB 2.228 40.809 38.460 0.201 0.000 1.305 40 Y HN -0.293 8.416 8.280 0.716 0.000 0.502 41 H N -0.324 118.875 119.070 0.215 0.000 2.265 41 H HA -0.241 4.517 4.556 0.144 -0.115 0.293 41 H C 0.392 175.803 175.328 0.137 0.000 1.089 41 H CA 2.884 59.025 56.048 0.155 0.000 1.244 41 H CB 0.884 30.726 29.762 0.134 0.000 1.355 41 H HN 0.336 8.934 8.280 0.530 0.000 0.485 42 D N -6.638 113.893 120.400 0.219 0.000 2.592 42 D HA 0.329 4.943 4.640 -0.044 0.000 0.263 42 D C -1.231 174.858 176.300 -0.351 0.000 1.132 42 D CA -1.045 52.980 54.000 0.043 0.000 0.996 42 D CB 3.130 44.060 40.800 0.217 0.000 1.442 42 D HN -0.650 7.865 8.370 0.242 0.000 0.486 43 E N -2.310 117.492 120.200 -0.663 0.000 2.164 43 E HA -0.361 2.156 4.350 -3.055 0.000 0.206 43 E C -0.188 175.757 176.600 -1.092 0.000 1.032 43 E CA 2.287 57.837 56.400 -1.416 0.000 0.832 43 E CB -0.335 28.930 29.700 -0.725 0.000 0.742 43 E HN 0.172 8.376 8.360 -0.260 0.000 0.460 44 T N -2.819 111.434 114.554 -0.501 0.000 2.750 44 T HA -0.090 4.040 4.350 -0.366 0.000 0.286 44 T C -1.026 173.489 174.700 -0.309 0.000 0.911 44 T CA -1.101 60.796 62.100 -0.338 0.000 1.130 44 T CB -0.731 68.039 68.868 -0.163 0.000 0.873 44 T HN -0.493 7.537 8.240 -0.329 0.013 0.536 45 A N 7.407 129.965 122.820 -0.438 0.000 2.899 45 A HA -0.014 3.918 4.320 -0.647 0.000 0.287 45 A C -0.587 176.904 177.584 -0.156 0.000 1.715 45 A CA 0.183 51.859 52.037 -0.601 0.000 1.393 45 A CB -0.882 17.488 19.000 -1.049 0.000 1.070 45 A HN 0.580 8.460 8.150 -0.450 0.000 0.587 46 Q N 1.225 121.036 119.800 0.019 0.000 2.511 46 Q HA 0.026 4.373 4.340 0.012 0.000 0.236 46 Q C 0.387 176.425 176.000 0.062 0.000 0.893 46 Q CA 0.812 56.631 55.803 0.026 0.000 0.947 46 Q CB 1.414 30.139 28.738 -0.021 0.000 1.110 46 Q HN -0.048 8.236 8.270 0.056 0.020 0.591 47 D N 0.850 121.283 120.400 0.054 0.000 2.483 47 D HA 0.233 4.843 4.640 -0.050 0.000 0.281 47 D C -1.386 174.903 176.300 -0.018 0.000 1.174 47 D CA -0.564 53.388 54.000 -0.079 0.000 0.938 47 D CB 0.513 41.063 40.800 -0.416 0.000 1.002 47 D HN 0.050 8.471 8.370 0.085 0.000 0.501 48 E N 1.105 121.309 120.200 0.007 0.000 2.558 48 E HA -0.234 3.498 4.350 -1.029 0.000 0.255 48 E C -0.818 175.588 176.600 -0.323 0.000 0.968 48 E CA 0.936 57.075 56.400 -0.433 0.000 0.939 48 E CB -0.567 28.912 29.700 -0.368 0.000 0.921 48 E HN 0.251 8.673 8.360 0.103 0.000 0.477 49 E N 5.145 125.108 120.200 -0.394 0.000 2.102 49 E HA 0.011 4.328 4.350 -0.055 0.000 0.190 49 E C 0.074 176.489 176.600 -0.308 0.000 0.971 49 E CA 1.676 57.963 56.400 -0.189 0.000 0.821 49 E CB 1.011 30.734 29.700 0.039 0.000 0.777 49 E HN -0.016 7.979 8.360 -0.609 0.000 0.460 50 D N -3.412 116.582 120.400 -0.677 0.000 2.769 50 D HA 0.150 4.592 4.640 -0.330 0.000 0.309 50 D C -2.579 173.313 176.300 -0.680 0.000 1.315 50 D CA 0.269 53.932 54.000 -0.562 0.000 0.780 50 D CB 2.582 43.172 40.800 -0.349 0.000 1.312 50 D HN -0.815 6.968 8.370 -0.978 0.000 0.437 51 R N 0.070 120.356 120.500 -0.356 0.000 2.508 51 R HA 0.512 4.875 4.340 -0.286 -0.194 0.283 51 R C -1.569 174.688 176.300 -0.072 0.000 1.120 51 R CA -0.744 55.227 56.100 -0.215 0.000 0.958 51 R CB 2.161 32.392 30.300 -0.116 0.000 1.215 51 R HN 0.046 8.175 8.270 -0.235 0.000 0.427 52 V N 1.576 121.485 119.914 -0.009 0.000 2.881 52 V HA 0.508 4.651 4.120 0.037 0.000 0.316 52 V C -1.716 174.421 176.094 0.071 0.000 1.070 52 V CA -2.211 60.117 62.300 0.048 0.000 0.976 52 V CB 2.973 34.848 31.823 0.086 0.000 1.038 52 V HN 1.047 9.124 8.190 -0.018 0.103 0.446 53 V N 1.811 121.771 119.914 0.077 0.000 2.583 53 V HA -0.099 4.088 4.120 0.112 0.000 0.287 53 V C -0.525 175.632 176.094 0.105 0.000 1.051 53 V CA -0.022 62.338 62.300 0.101 0.000 1.010 53 V CB -0.077 31.808 31.823 0.103 0.000 0.988 53 V HN 0.234 8.464 8.190 0.067 0.000 0.478 54 I N 1.878 122.526 120.570 0.130 0.000 3.300 54 I HA 0.047 4.263 4.170 0.077 0.000 0.279 54 I C -0.025 176.163 176.117 0.118 0.000 1.172 54 I CA -0.710 60.656 61.300 0.109 0.000 1.431 54 I CB 1.218 39.285 38.000 0.112 0.000 1.240 54 I HN 0.598 8.808 8.210 0.154 0.092 0.453 55 H N 3.258 122.376 119.070 0.080 0.000 3.107 55 H HA -0.332 4.435 4.556 0.039 -0.187 0.301 55 H C -0.142 175.298 175.328 0.187 0.000 0.981 55 H CA 1.612 57.724 56.048 0.108 0.000 1.443 55 H CB -0.567 29.289 29.762 0.157 0.000 1.479 55 H HN -0.682 7.675 8.280 0.281 0.091 0.564 56 F N 2.319 122.078 119.950 -0.318 0.000 2.925 56 F HA -0.380 4.292 4.527 -0.176 -0.251 0.239 56 F C -0.940 174.823 175.800 -0.062 0.000 1.009 56 F CA 1.648 59.522 58.000 -0.210 0.000 0.847 56 F CB -2.307 36.534 39.000 -0.265 0.000 0.719 56 F HN 0.463 8.269 8.300 -0.627 0.118 0.826 57 N N -2.201 116.542 118.700 0.071 0.000 2.430 57 N HA 0.061 4.856 4.740 0.093 0.000 0.235 57 N C -1.234 174.298 175.510 0.037 0.000 1.108 57 N CA 0.702 53.798 53.050 0.076 0.000 0.834 57 N CB 2.963 41.503 38.487 0.088 0.000 1.430 57 N HN -0.519 7.952 8.380 0.001 -0.090 0.463 58 V N 1.987 121.905 119.914 0.007 0.000 2.425 58 V HA -0.187 4.132 4.120 0.005 -0.197 0.276 58 V C 0.071 176.158 176.094 -0.012 0.000 1.017 58 V CA 2.249 64.545 62.300 -0.006 0.000 1.062 58 V CB -0.422 31.388 31.823 -0.021 0.000 0.997 58 V HN -0.796 7.458 8.190 -0.007 -0.068 0.476 59 R N 8.561 129.060 120.500 -0.001 0.000 2.073 59 R HA -0.196 4.148 4.340 0.007 0.000 0.229 59 R C -0.253 176.040 176.300 -0.011 0.000 1.120 59 R CA 1.775 57.875 56.100 -0.000 0.000 0.967 59 R CB 1.007 31.310 30.300 0.005 0.000 0.862 59 R HN 0.412 8.579 8.270 0.002 0.104 0.436 60 D N -6.040 114.350 120.400 -0.017 0.000 2.725 60 D HA 0.128 4.755 4.640 -0.022 0.000 0.292 60 D C -2.787 173.496 176.300 -0.028 0.000 1.288 60 D CA -0.532 53.455 54.000 -0.021 0.000 0.784 60 D CB 2.961 43.750 40.800 -0.019 0.000 1.308 60 D HN -0.788 7.572 8.370 -0.018 0.000 0.429 61 I N -0.937 119.617 120.570 -0.026 0.000 2.649 61 I HA 0.410 4.729 4.170 -0.042 -0.175 0.289 61 I C -2.090 174.013 176.117 -0.024 0.000 1.222 61 I CA -0.996 60.287 61.300 -0.029 0.000 1.046 61 I CB 4.217 42.206 38.000 -0.019 0.000 1.272 61 I HN 0.280 8.477 8.210 -0.022 0.000 0.425 62 K N 4.719 125.100 120.400 -0.031 0.000 2.156 62 K HA 0.405 4.881 4.320 -0.014 -0.165 0.250 62 K C -1.430 175.163 176.600 -0.012 0.000 0.955 62 K CA -3.782 52.492 56.287 -0.021 0.000 0.855 62 K CB 2.510 34.995 32.500 -0.025 0.000 1.101 62 K HN 0.412 8.634 8.250 -0.046 0.000 0.434 63 V N -0.498 119.414 119.914 -0.002 0.000 2.777 63 V HA 0.247 4.529 4.120 0.008 -0.157 0.306 63 V C 0.008 176.105 176.094 0.005 0.000 1.112 63 V CA -1.123 61.181 62.300 0.005 0.000 0.917 63 V CB 3.951 35.782 31.823 0.012 0.000 1.018 63 V HN 0.176 8.513 8.190 -0.003 -0.149 0.426 64 G N 4.993 113.796 108.800 0.005 0.000 2.547 64 G HA2 -0.465 3.735 3.960 -0.004 0.000 0.271 64 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.271 64 G C 0.042 174.944 174.900 0.003 0.000 1.209 64 G CA 0.805 45.905 45.100 0.000 0.000 0.959 64 G HN 0.457 8.631 8.290 0.008 0.121 0.563 65 Q N 4.029 123.829 119.800 -0.000 0.000 2.182 65 Q HA -0.411 3.931 4.340 0.003 0.000 0.213 65 Q C 1.699 177.702 176.000 0.004 0.000 1.000 65 Q CA 2.744 58.548 55.803 0.002 0.000 0.889 65 Q CB -0.422 28.315 28.738 -0.001 0.000 0.932 65 Q HN 0.489 8.758 8.270 -0.003 0.000 0.415 66 E N -1.704 118.497 120.200 0.002 0.000 2.200 66 E HA -0.316 4.034 4.350 -0.000 0.000 0.211 66 E C 0.711 177.313 176.600 0.003 0.000 1.048 66 E CA 1.566 57.967 56.400 0.000 0.000 0.851 66 E CB 0.017 29.715 29.700 -0.003 0.000 0.747 66 E HN -0.186 8.163 8.360 0.001 0.011 0.462 67 C N -0.750 118.555 119.300 0.009 0.000 2.652 67 C HA -0.303 4.162 4.460 0.008 0.000 0.401 67 C C -0.191 174.810 174.990 0.019 0.000 1.292 67 C CA 0.731 59.760 59.018 0.018 0.000 1.785 67 C CB 1.030 28.794 27.740 0.041 0.000 2.659 67 C HN 0.067 8.189 8.230 0.010 0.114 0.634 68 Q N 1.728 121.541 119.800 0.022 0.000 2.519 68 Q HA 0.056 4.408 4.340 0.020 0.000 0.248 68 Q C -0.289 175.732 176.000 0.035 0.000 0.804 68 Q CA 0.230 56.046 55.803 0.022 0.000 0.979 68 Q CB 0.672 29.417 28.738 0.012 0.000 1.282 68 Q HN 0.116 8.398 8.270 0.021 0.000 0.558 69 D N 0.353 120.782 120.400 0.048 0.000 2.891 69 D HA 0.226 4.900 4.640 0.056 0.000 0.312 69 D C -1.812 174.554 176.300 0.110 0.000 1.354 69 D CA 0.122 54.163 54.000 0.068 0.000 0.838 69 D CB 0.256 41.096 40.800 0.068 0.000 1.117 69 D HN -0.256 8.138 8.370 0.041 0.000 0.473 70 V N -2.830 117.158 119.914 0.123 0.000 2.841 70 V HA 0.221 4.470 4.120 0.215 0.000 0.310 70 V C -1.504 174.714 176.094 0.206 0.000 1.090 70 V CA -0.582 61.840 62.300 0.203 0.000 0.930 70 V CB 2.303 34.273 31.823 0.244 0.000 1.014 70 V HN -0.426 7.760 8.190 0.094 0.061 0.425 71 Q N 4.850 124.833 119.800 0.304 0.000 2.347 71 Q HA 0.459 4.878 4.340 0.131 0.000 0.271 71 Q C -2.450 173.703 176.000 0.254 0.000 1.064 71 Q CA -4.031 51.907 55.803 0.225 0.000 0.800 71 Q CB 3.290 32.128 28.738 0.167 0.000 1.304 71 Q HN 0.033 8.548 8.270 0.408 0.000 0.438 72 P HA 0.197 4.235 4.420 -0.638 0.000 0.271 72 P C -1.769 175.294 177.300 -0.395 0.000 1.216 72 P CA -1.327 61.569 63.100 -0.339 0.000 0.776 72 P CB -0.230 31.324 31.700 -0.243 0.000 0.881 73 P HA -0.014 4.233 4.420 -0.288 0.000 0.296 73 P C -0.959 176.105 177.300 -0.393 0.000 1.295 73 P CA -0.936 61.797 63.100 -0.611 0.000 0.754 73 P CB 0.877 31.972 31.700 -1.008 0.000 1.311 74 E N -0.662 119.339 120.200 -0.332 0.000 2.344 74 E HA -0.224 4.022 4.350 -0.174 0.000 0.270 74 E C 1.403 177.851 176.600 -0.253 0.000 1.021 74 E CA 0.981 57.242 56.400 -0.231 0.000 0.887 74 E CB 0.079 29.676 29.700 -0.172 0.000 0.997 74 E HN -0.004 8.148 8.360 -0.345 0.000 0.429 75 G N 6.622 115.317 108.800 -0.175 0.000 3.909 75 G HA2 -0.451 3.448 3.960 -0.102 0.000 0.218 75 G HA3 -0.451 3.425 3.960 -0.140 0.000 0.218 75 G C -0.031 174.778 174.900 -0.152 0.000 1.404 75 G CA 0.454 45.469 45.100 -0.142 0.000 0.905 75 G HN 0.553 8.757 8.290 -0.143 0.000 0.589 76 R N 0.974 121.339 120.500 -0.225 0.000 3.026 76 R HA -0.181 4.075 4.340 -0.141 0.000 0.284 76 R C -0.526 175.670 176.300 -0.173 0.000 1.013 76 R CA 0.270 56.243 56.100 -0.212 0.000 1.188 76 R CB 0.377 30.470 30.300 -0.345 0.000 1.151 76 R HN -0.278 7.742 8.270 -0.305 0.067 0.514 77 S N -3.353 112.261 115.700 -0.144 0.000 2.627 77 S HA 0.189 4.594 4.470 -0.109 0.000 0.283 77 S C 0.396 174.936 174.600 -0.100 0.000 1.127 77 S CA -1.825 56.312 58.200 -0.106 0.000 0.863 77 S CB 2.145 65.304 63.200 -0.068 0.000 1.121 77 S HN 0.133 8.360 8.310 -0.139 0.000 0.479 78 R N 0.749 121.206 120.500 -0.072 0.000 2.303 78 R HA -0.318 3.986 4.340 -0.059 0.000 0.225 78 R C -0.014 176.263 176.300 -0.038 0.000 1.114 78 R CA 2.541 58.611 56.100 -0.050 0.000 1.007 78 R CB 0.063 30.346 30.300 -0.029 0.000 0.861 78 R HN 0.355 8.587 8.270 -0.063 0.000 0.471 79 D N -4.448 115.929 120.400 -0.039 0.000 2.352 79 D HA -0.030 4.599 4.640 -0.018 0.000 0.236 79 D C -0.125 176.162 176.300 -0.022 0.000 1.148 79 D CA 1.011 54.996 54.000 -0.025 0.000 0.844 79 D CB -0.791 39.996 40.800 -0.021 0.000 0.933 79 D HN -0.117 8.141 8.370 -0.047 0.084 0.507 80 G N -2.613 106.166 108.800 -0.035 0.000 2.512 80 G HA2 0.059 4.018 3.960 -0.001 0.000 0.193 80 G HA3 0.059 4.184 3.960 -0.041 -0.190 0.193 80 G C -0.572 174.313 174.900 -0.025 0.000 1.278 80 G CA -0.004 45.081 45.100 -0.026 0.000 0.722 80 G HN -0.609 7.525 8.290 -0.050 0.126 0.925 81 L N 2.568 123.764 121.223 -0.045 0.000 2.586 81 L HA -0.290 4.037 4.340 -0.022 0.000 0.307 81 L C -1.068 175.817 176.870 0.025 0.000 1.274 81 L CA 2.421 57.258 54.840 -0.004 0.000 0.857 81 L CB 0.360 42.435 42.059 0.027 0.000 1.099 81 L HN -0.567 7.625 8.230 -0.063 0.000 0.525 82 L N 1.751 123.005 121.223 0.051 0.000 2.705 82 L HA 0.487 5.031 4.340 0.004 -0.201 0.260 82 L C -2.348 174.510 176.870 -0.020 0.000 0.921 82 L CA -0.094 54.752 54.840 0.009 0.000 0.948 82 L CB 4.022 46.078 42.059 -0.005 0.000 1.427 82 L HN 0.234 8.533 8.230 0.114 0.000 0.432 83 T N 7.487 122.005 114.554 -0.060 0.000 2.876 83 T HA 0.789 5.229 4.350 -0.146 -0.177 0.289 83 T C -1.282 173.347 174.700 -0.118 0.000 1.014 83 T CA -1.309 60.713 62.100 -0.129 0.000 0.986 83 T CB 2.832 71.580 68.868 -0.200 0.000 1.021 83 T HN 0.316 8.529 8.240 -0.045 0.000 0.458 84 V N 5.220 125.055 119.914 -0.131 0.000 2.555 84 V HA 0.292 4.480 4.120 -0.071 -0.111 0.302 84 V C -1.793 174.256 176.094 -0.075 0.000 1.038 84 V CA -1.094 61.153 62.300 -0.089 0.000 0.887 84 V CB 2.708 34.481 31.823 -0.083 0.000 0.991 84 V HN 0.618 8.714 8.190 -0.157 0.000 0.434 85 N N 4.555 123.226 118.700 -0.049 0.000 2.399 85 N HA 0.285 5.002 4.740 -0.038 0.000 0.295 85 N C -1.393 174.112 175.510 -0.009 0.000 1.048 85 N CA -0.544 52.486 53.050 -0.032 0.000 0.886 85 N CB 2.807 41.276 38.487 -0.030 0.000 1.185 85 N HN 0.658 9.012 8.380 -0.043 0.000 0.487 86 L N 0.226 121.452 121.223 0.005 0.000 2.325 86 L HA 0.522 4.989 4.340 0.022 -0.113 0.278 86 L C 1.543 178.427 176.870 0.023 0.000 1.023 86 L CA -1.240 53.612 54.840 0.021 0.000 0.811 86 L CB 1.862 43.940 42.059 0.033 0.000 1.249 86 L HN 0.193 8.425 8.230 0.003 0.000 0.431 87 R N 3.983 124.502 120.500 0.032 0.000 2.127 87 R HA -0.385 3.972 4.340 0.028 0.000 0.238 87 R C 0.899 177.217 176.300 0.030 0.000 1.134 87 R CA 2.919 59.039 56.100 0.034 0.000 0.975 87 R CB -0.473 29.855 30.300 0.047 0.000 0.865 87 R HN 0.794 8.983 8.270 0.037 0.103 0.447 88 E N -2.390 117.829 120.200 0.032 0.000 2.265 88 E HA -0.204 4.162 4.350 0.027 0.000 0.196 88 E C 0.336 176.950 176.600 0.024 0.000 0.996 88 E CA 0.573 56.990 56.400 0.029 0.000 0.832 88 E CB -0.593 29.126 29.700 0.031 0.000 0.756 88 E HN -0.095 8.263 8.360 0.036 0.023 0.491 89 G N 0.589 109.403 108.800 0.022 0.000 2.697 89 G HA2 -0.201 3.768 3.960 0.016 0.000 0.200 89 G HA3 -0.201 3.770 3.960 0.019 0.000 0.200 89 G C -0.205 174.707 174.900 0.020 0.000 1.106 89 G CA -0.462 44.649 45.100 0.019 0.000 0.748 89 G HN -0.107 8.011 8.290 0.023 0.186 0.503 90 S N 3.163 118.879 115.700 0.027 0.000 2.573 90 S HA 0.100 4.592 4.470 0.037 0.000 0.277 90 S C -0.380 174.237 174.600 0.030 0.000 1.346 90 S CA 0.350 58.571 58.200 0.035 0.000 1.034 90 S CB 0.466 63.691 63.200 0.042 0.000 0.879 90 S HN 0.061 8.332 8.310 0.028 0.056 0.528 91 R N 0.070 120.591 120.500 0.034 0.000 3.006 91 R HA 0.577 4.978 4.340 -0.013 -0.069 0.235 91 R C -0.975 175.337 176.300 0.020 0.000 1.362 91 R CA -1.735 54.361 56.100 -0.007 0.000 1.067 91 R CB 2.623 32.875 30.300 -0.080 0.000 1.396 91 R HN -0.089 8.217 8.270 0.060 0.000 0.504 92 L N -0.035 121.158 121.223 -0.051 0.000 2.406 92 L HA 0.410 4.794 4.340 0.074 0.000 0.270 92 L C -1.687 175.122 176.870 -0.101 0.000 0.982 92 L CA -1.022 53.808 54.840 -0.015 0.000 0.843 92 L CB 3.903 45.950 42.059 -0.020 0.000 1.225 92 L HN 0.605 8.671 8.230 -0.115 0.094 0.412 93 H N 4.753 123.763 119.070 -0.100 0.000 2.800 93 H HA 0.062 4.586 4.556 -0.053 0.000 0.291 93 H C -0.374 174.909 175.328 -0.075 0.000 1.076 93 H CA 0.791 56.774 56.048 -0.108 0.000 1.452 93 H CB -0.429 29.201 29.762 -0.219 0.000 1.461 93 H HN 0.528 8.984 8.280 0.294 0.000 0.488 94 L N 2.732 124.025 121.223 0.116 0.000 2.322 94 L HA 0.959 5.652 4.340 0.291 -0.179 0.252 94 L C -1.508 175.595 176.870 0.389 0.000 1.055 94 L CA -1.782 53.162 54.840 0.172 0.000 0.849 94 L CB 5.503 47.408 42.059 -0.257 0.000 1.446 94 L HN 0.460 8.735 8.230 0.076 0.000 0.416 95 C N -0.645 118.816 119.300 0.268 0.000 2.947 95 C HA 0.248 4.725 4.460 0.028 0.000 0.401 95 C C -2.531 172.506 174.990 0.078 0.000 1.019 95 C CA -0.862 58.182 59.018 0.044 0.000 1.230 95 C CB 1.823 29.268 27.740 -0.490 0.000 1.644 95 C HN 0.223 8.582 8.230 0.215 0.000 0.523 96 A N 8.137 130.992 122.820 0.058 0.000 2.310 96 A HA 0.402 4.819 4.320 0.161 0.000 0.299 96 A C 0.259 177.903 177.584 0.100 0.000 1.147 96 A CA -1.527 50.580 52.037 0.116 0.000 0.818 96 A CB 2.014 21.092 19.000 0.130 0.000 1.096 96 A HN 0.188 8.268 8.150 0.029 0.087 0.495 97 E N 0.679 120.973 120.200 0.157 0.000 2.147 97 E HA -0.393 4.028 4.350 0.119 0.000 0.199 97 E C -0.612 176.018 176.600 0.050 0.000 1.005 97 E CA 2.645 59.118 56.400 0.122 0.000 0.810 97 E CB -0.180 29.610 29.700 0.149 0.000 0.736 97 E HN 0.516 8.993 8.360 0.195 0.000 0.460 98 T N -7.533 107.053 114.554 0.052 0.000 2.901 98 T HA 0.140 4.496 4.350 0.010 0.000 0.293 98 T C 0.208 174.923 174.700 0.026 0.000 1.084 98 T CA -2.418 59.698 62.100 0.026 0.000 1.008 98 T CB 3.929 72.812 68.868 0.024 0.000 1.170 98 T HN -0.913 7.360 8.240 0.075 0.013 0.509 99 R N 0.147 120.654 120.500 0.012 0.000 2.091 99 R HA -0.323 4.069 4.340 0.014 -0.044 0.238 99 R C 1.552 177.861 176.300 0.015 0.000 1.136 99 R CA 3.622 59.729 56.100 0.011 0.000 0.959 99 R CB -0.658 29.643 30.300 0.002 0.000 0.856 99 R HN 0.559 8.832 8.270 0.005 0.000 0.437 100 D N -1.208 119.198 120.400 0.009 0.000 2.106 100 D HA -0.286 4.351 4.640 -0.006 0.000 0.191 100 D C 2.127 178.427 176.300 0.000 0.000 0.997 100 D CA 3.737 57.736 54.000 -0.000 0.000 0.834 100 D CB -0.408 40.389 40.800 -0.005 0.000 0.956 100 D HN 0.073 8.440 8.370 0.008 0.007 0.448 101 D N -0.800 119.613 120.400 0.022 0.000 2.104 101 D HA -0.371 4.252 4.640 -0.028 0.000 0.194 101 D C 2.023 178.383 176.300 0.101 0.000 0.994 101 D CA 3.449 57.474 54.000 0.042 0.000 0.830 101 D CB 0.076 40.939 40.800 0.105 0.000 0.959 101 D HN -0.776 7.612 8.370 0.030 0.000 0.452 102 A N 0.349 123.235 122.820 0.111 0.000 1.873 102 A HA -0.390 4.044 4.320 0.191 0.000 0.218 102 A C 2.113 179.760 177.584 0.105 0.000 1.193 102 A CA 3.311 55.423 52.037 0.125 0.000 0.629 102 A CB -0.478 18.561 19.000 0.065 0.000 0.826 102 A HN -0.622 7.577 8.150 0.081 0.000 0.447 103 I N -1.400 119.198 120.570 0.047 0.000 2.163 103 I HA -0.636 3.551 4.170 0.028 0.000 0.243 103 I C 1.774 177.895 176.117 0.006 0.000 1.085 103 I CA 4.190 65.503 61.300 0.022 0.000 1.347 103 I CB -0.399 37.601 38.000 0.000 0.000 1.044 103 I HN -0.027 8.204 8.210 0.035 0.000 0.408 104 A N -0.354 122.442 122.820 -0.040 0.000 1.917 104 A HA -0.341 3.908 4.320 -0.120 0.000 0.219 104 A C 1.896 179.391 177.584 -0.148 0.000 1.182 104 A CA 3.231 55.184 52.037 -0.140 0.000 0.633 104 A CB -1.109 17.742 19.000 -0.248 0.000 0.819 104 A HN -0.056 8.074 8.150 -0.033 0.000 0.448 105 W N -2.467 118.798 121.300 -0.059 0.000 2.409 105 W HA -0.398 4.213 4.660 -0.081 0.000 0.299 105 W C 2.076 178.553 176.519 -0.070 0.000 1.203 105 W CA 2.587 59.885 57.345 -0.078 0.000 1.298 105 W CB 0.202 29.597 29.460 -0.108 0.000 1.127 105 W HN -0.366 7.782 8.180 0.089 0.085 0.528 106 K N -0.663 119.845 120.400 0.181 0.000 2.032 106 K HA -0.418 3.952 4.320 0.082 0.000 0.209 106 K C 2.397 179.027 176.600 0.049 0.000 1.048 106 K CA 3.596 59.934 56.287 0.086 0.000 0.927 106 K CB -0.151 32.378 32.500 0.048 0.000 0.712 106 K HN 0.056 8.336 8.250 0.173 0.074 0.441 107 T N 0.881 115.450 114.554 0.024 0.000 2.812 107 T HA -0.267 4.079 4.350 -0.006 0.000 0.264 107 T C 1.815 176.511 174.700 -0.006 0.000 1.042 107 T CA 4.570 66.668 62.100 -0.004 0.000 1.140 107 T CB -0.117 68.736 68.868 -0.025 0.000 0.870 107 T HN 0.172 8.426 8.240 0.023 0.000 0.445 108 A N 1.476 124.290 122.820 -0.010 0.000 1.972 108 A HA -0.202 4.095 4.320 -0.038 0.000 0.219 108 A C 2.032 179.647 177.584 0.051 0.000 1.169 108 A CA 2.901 54.929 52.037 -0.015 0.000 0.635 108 A CB -0.700 18.237 19.000 -0.106 0.000 0.810 108 A HN 0.050 8.084 8.150 -0.019 0.105 0.446 109 L N -1.782 119.499 121.223 0.096 0.000 2.071 109 L HA -0.259 4.139 4.340 0.097 0.000 0.201 109 L C 2.093 178.972 176.870 0.015 0.000 1.076 109 L CA 2.610 57.501 54.840 0.084 0.000 0.755 109 L CB 0.080 42.200 42.059 0.101 0.000 0.915 109 L HN -0.072 8.200 8.230 0.111 0.025 0.445 110 M N -1.822 117.778 119.600 -0.001 0.000 2.116 110 M HA -0.561 3.887 4.480 -0.053 0.000 0.255 110 M C 2.573 178.831 176.300 -0.071 0.000 1.075 110 M CA 3.494 58.770 55.300 -0.040 0.000 1.087 110 M CB -1.133 31.448 32.600 -0.031 0.000 1.340 110 M HN 0.035 8.337 8.290 0.019 0.000 0.402 111 E N -1.758 118.414 120.200 -0.047 0.000 2.007 111 E HA -0.311 3.996 4.350 -0.072 0.000 0.194 111 E C 2.554 179.113 176.600 -0.068 0.000 0.999 111 E CA 2.839 59.205 56.400 -0.056 0.000 0.811 111 E CB -0.017 29.666 29.700 -0.029 0.000 0.762 111 E HN -0.423 7.912 8.360 -0.025 0.010 0.450 112 A N -1.964 120.842 122.820 -0.023 0.000 1.997 112 A HA -0.310 4.034 4.320 0.040 0.000 0.221 112 A C 1.972 179.527 177.584 -0.048 0.000 1.172 112 A CA 2.771 54.816 52.037 0.013 0.000 0.645 112 A CB -0.541 18.494 19.000 0.058 0.000 0.813 112 A HN -0.614 7.533 8.150 -0.005 0.000 0.454 113 N N -2.217 116.403 118.700 -0.132 0.000 2.188 113 N HA -0.210 4.684 4.740 -0.211 -0.280 0.184 113 N C 1.099 176.202 175.510 -0.678 0.000 1.018 113 N CA 2.245 55.129 53.050 -0.277 0.000 0.858 113 N CB 0.704 39.076 38.487 -0.191 0.000 0.989 113 N HN 0.227 8.433 8.380 -0.093 0.118 0.426 114 S N -1.916 113.456 115.700 -0.546 0.000 2.592 114 S HA 0.230 3.823 4.470 -1.461 0.000 0.243 114 S C -1.468 172.928 174.600 -0.339 0.000 1.160 114 S CA -1.021 56.751 58.200 -0.713 0.000 1.145 114 S CB 0.305 63.244 63.200 -0.435 0.000 0.909 114 S HN -0.457 7.558 8.310 -0.319 0.104 0.487 115 T N 4.213 118.635 114.554 -0.220 0.000 3.566 115 T HA 0.276 4.629 4.350 0.005 0.000 0.330 115 T C -2.691 172.071 174.700 0.104 0.000 0.877 115 T CA -1.369 60.717 62.100 -0.023 0.000 1.030 115 T CB 1.193 70.049 68.868 -0.020 0.000 1.033 115 T HN -0.717 7.292 8.240 -0.283 0.061 0.463 116 P HA 0.148 4.776 4.420 0.348 0.000 0.275 116 P C -1.293 176.083 177.300 0.128 0.000 1.270 116 P CA -0.549 62.700 63.100 0.248 0.000 0.791 116 P CB 0.697 32.554 31.700 0.261 0.000 1.089 117 A N -0.838 122.035 122.820 0.089 0.000 2.414 117 A HA 0.462 4.817 4.320 0.059 0.000 0.306 117 A C -1.671 175.938 177.584 0.042 0.000 1.054 117 A CA -1.210 50.862 52.037 0.058 0.000 0.724 117 A CB 0.907 19.940 19.000 0.054 0.000 1.267 117 A HN 0.344 8.539 8.150 0.075 0.000 0.418 118 P HA -0.001 4.436 4.420 0.029 0.000 0.239 118 P C -0.453 176.860 177.300 0.021 0.000 1.184 118 P CA 0.131 63.248 63.100 0.028 0.000 0.760 118 P CB 0.097 31.812 31.700 0.027 0.000 0.884 119 A N -0.823 122.010 122.820 0.022 0.000 2.573 119 A HA -0.241 4.091 4.320 0.020 0.000 0.266 119 A C 0.463 178.052 177.584 0.009 0.000 1.007 119 A CA 0.980 53.027 52.037 0.017 0.000 0.878 119 A CB -0.499 18.511 19.000 0.016 0.000 0.886 119 A HN 0.000 8.054 8.150 0.027 0.112 0.507 120 G N 3.421 112.226 108.800 0.008 0.000 4.308 120 G HA2 -0.086 3.875 3.960 0.001 0.000 0.198 120 G HA3 -0.086 3.877 3.960 0.005 0.000 0.198 120 G C -1.295 173.608 174.900 0.005 0.000 0.980 120 G CA 0.693 45.796 45.100 0.004 0.000 0.961 120 G HN 0.183 8.480 8.290 0.011 0.000 0.318 121 A N 1.369 124.193 122.820 0.007 0.000 2.499 121 A HA 0.466 4.789 4.320 0.005 0.000 0.280 121 A C -1.293 176.296 177.584 0.009 0.000 1.135 121 A CA 0.989 53.030 52.037 0.007 0.000 0.744 121 A CB 0.376 19.380 19.000 0.006 0.000 1.213 121 A HN -0.033 8.122 8.150 0.010 0.000 0.434 122 T N 0.733 115.292 114.554 0.009 0.000 2.883 122 T HA 0.156 4.513 4.350 0.011 0.000 0.301 122 T C -1.810 172.896 174.700 0.010 0.000 1.158 122 T CA -0.666 61.440 62.100 0.011 0.000 1.007 122 T CB 1.097 69.974 68.868 0.015 0.000 1.186 122 T HN -0.169 8.076 8.240 0.008 0.000 0.499 123 V N 2.019 121.939 119.914 0.010 0.000 2.789 123 V HA 0.527 4.653 4.120 0.009 0.000 0.311 123 V C -0.729 175.371 176.094 0.010 0.000 1.073 123 V CA -3.973 58.333 62.300 0.009 0.000 0.921 123 V CB 1.131 32.958 31.823 0.007 0.000 1.009 123 V HN -0.120 8.076 8.190 0.011 0.000 0.426 124 P HA 0.048 4.475 4.420 0.013 0.000 0.239 124 P C -0.899 176.407 177.300 0.010 0.000 1.184 124 P CA 0.033 63.140 63.100 0.011 0.000 0.760 124 P CB 0.252 31.959 31.700 0.011 0.000 0.884 125 S N -0.374 115.331 115.700 0.008 0.000 2.817 125 S HA -0.225 4.249 4.470 0.007 0.000 0.333 125 S C 0.282 174.886 174.600 0.007 0.000 1.227 125 S CA 1.148 59.353 58.200 0.007 0.000 1.027 125 S CB 0.800 64.004 63.200 0.007 0.000 0.732 125 S HN -0.344 7.859 8.310 0.008 0.112 0.499 126 G N 3.630 112.434 108.800 0.007 0.000 2.753 126 G HA2 0.166 4.130 3.960 0.006 0.000 0.303 126 G HA3 0.166 4.130 3.960 0.007 0.000 0.303 126 G C -2.653 172.251 174.900 0.005 0.000 1.242 126 G CA -0.350 44.754 45.100 0.006 0.000 0.810 126 G HN -0.040 8.254 8.290 0.006 0.000 0.515 127 P HA 0.322 4.745 4.420 0.004 0.000 0.272 127 P C -1.080 176.223 177.300 0.004 0.000 1.240 127 P CA -0.362 62.741 63.100 0.004 0.000 0.791 127 P CB 1.148 32.850 31.700 0.004 0.000 0.978 128 S N -0.787 114.916 115.700 0.004 0.000 3.313 128 S HA -0.021 4.451 4.470 0.004 0.000 0.247 128 S C 0.593 175.195 174.600 0.003 0.000 1.058 128 S CA 0.262 58.464 58.200 0.004 0.000 0.794 128 S CB 0.686 63.888 63.200 0.003 0.000 0.842 128 S HN -0.026 8.286 8.310 0.004 0.000 0.526 129 S N 4.046 119.748 115.700 0.003 0.000 2.700 129 S HA 0.001 4.472 4.470 0.003 0.000 0.321 129 S C 0.078 174.679 174.600 0.003 0.000 1.161 129 S CA 0.321 58.523 58.200 0.003 0.000 1.078 129 S CB -0.695 62.506 63.200 0.002 0.000 1.302 129 S HN 0.113 8.424 8.310 0.003 0.000 0.540 130 G N 0.000 108.802 108.800 0.003 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 130 G CA 0.000 45.102 45.100 0.003 0.000 0.502 130 G HN 0.000 8.292 8.290 0.003 0.000 0.925