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 1wfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPHG TLEVVLVSAK GLEDADFLNN MDPYVQLTCR TQDQKSNVAE DATA SEQUENCE GMGTTPEWNE TFIFTVSEGT TELKAKIFDK DVGTEDDAVG EATIPLEPVF DATA SEQUENCE VEGSIPPTAY NVVKDEEYKG EIWVALSFKP SGPSSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 2.756 118.448 115.700 -0.013 0.000 2.572 2 S HA 0.185 4.648 4.470 -0.012 0.000 0.274 2 S C -0.159 174.433 174.600 -0.014 0.000 1.150 2 S CA -0.338 57.854 58.200 -0.012 0.000 0.944 2 S CB 1.826 65.020 63.200 -0.011 0.000 1.071 2 S HN -0.091 8.211 8.310 -0.013 0.000 0.479 3 S N 3.913 119.604 115.700 -0.015 0.000 2.722 3 S HA 0.236 4.695 4.470 -0.019 0.000 0.292 3 S C -0.028 174.563 174.600 -0.016 0.000 1.135 3 S CA -0.247 57.943 58.200 -0.017 0.000 1.003 3 S CB 0.902 64.092 63.200 -0.018 0.000 1.067 3 S HN 0.288 8.590 8.310 -0.013 0.000 0.546 4 G N 1.473 110.262 108.800 -0.018 0.000 4.432 4 G HA2 -0.133 3.818 3.960 -0.015 0.000 0.158 4 G HA3 -0.133 3.818 3.960 -0.014 0.000 0.158 4 G C -0.895 173.993 174.900 -0.019 0.000 1.637 4 G CA 0.314 45.405 45.100 -0.016 0.000 0.900 4 G HN 0.485 8.762 8.290 -0.022 0.000 0.292 5 S N 1.226 116.913 115.700 -0.021 0.000 2.537 5 S HA -0.230 4.228 4.470 -0.020 0.000 0.280 5 S C -0.087 174.494 174.600 -0.032 0.000 1.335 5 S CA 0.129 58.313 58.200 -0.025 0.000 1.025 5 S CB 0.507 63.690 63.200 -0.028 0.000 0.836 5 S HN -0.146 8.152 8.310 -0.020 0.000 0.523 6 S N 1.654 117.334 115.700 -0.033 0.000 2.687 6 S HA 0.155 4.606 4.470 -0.033 0.000 0.283 6 S C 0.305 174.861 174.600 -0.074 0.000 1.170 6 S CA -0.558 57.621 58.200 -0.036 0.000 1.008 6 S CB 1.197 64.390 63.200 -0.011 0.000 1.026 6 S HN 0.164 8.457 8.310 -0.028 0.000 0.541 7 G N 0.996 109.739 108.800 -0.096 0.000 2.816 7 G HA2 0.340 4.154 3.960 -0.243 0.000 0.288 7 G HA3 0.340 4.135 3.960 -0.275 0.000 0.288 7 G C -2.286 172.477 174.900 -0.228 0.000 1.334 7 G CA -1.666 43.303 45.100 -0.218 0.000 0.978 7 G HN 0.052 8.310 8.290 -0.053 0.000 0.493 8 P HA 0.226 4.362 4.420 -0.473 0.000 0.307 8 P C -1.817 175.321 177.300 -0.269 0.000 1.306 8 P CA -0.625 62.189 63.100 -0.478 0.000 0.742 8 P CB 1.134 32.465 31.700 -0.615 0.000 1.349 9 H N -7.543 111.627 119.070 0.167 0.000 3.156 9 H HA 0.077 4.727 4.556 0.157 0.000 0.319 9 H C -1.834 173.704 175.328 0.350 0.000 1.067 9 H CA -0.616 55.553 56.048 0.202 0.000 1.417 9 H CB 1.978 31.791 29.762 0.085 0.000 2.050 9 H HN -0.018 8.257 8.280 -0.008 0.000 0.473 10 G N 0.823 109.921 108.800 0.496 0.000 2.452 10 G HA2 0.033 4.119 3.960 0.211 0.000 0.224 10 G HA3 0.033 4.206 3.960 0.129 -0.137 0.224 10 G C -2.867 172.232 174.900 0.330 0.000 1.208 10 G CA 0.985 46.270 45.100 0.308 0.000 0.946 10 G HN -0.296 8.283 8.290 0.482 0.000 0.481 11 T N 3.120 117.790 114.554 0.193 0.000 2.902 11 T HA 0.845 5.510 4.350 0.250 -0.165 0.283 11 T C -1.664 173.229 174.700 0.323 0.000 1.009 11 T CA 0.665 62.893 62.100 0.213 0.000 1.051 11 T CB 2.230 71.155 68.868 0.095 0.000 0.999 11 T HN 0.169 8.316 8.240 0.012 0.100 0.474 12 L N 3.384 124.801 121.223 0.324 0.000 2.354 12 L HA 0.709 5.386 4.340 0.346 -0.129 0.269 12 L C -2.217 174.804 176.870 0.252 0.000 1.005 12 L CA -1.502 53.529 54.840 0.319 0.000 0.819 12 L CB 4.447 46.682 42.059 0.294 0.000 1.311 12 L HN 1.100 9.399 8.230 0.301 0.112 0.423 13 E N 2.846 123.167 120.200 0.200 0.000 2.227 13 E HA 0.476 5.040 4.350 0.168 -0.113 0.268 13 E C -1.643 175.082 176.600 0.208 0.000 0.907 13 E CA -1.954 54.550 56.400 0.174 0.000 0.786 13 E CB 3.898 33.668 29.700 0.117 0.000 1.191 13 E HN 0.204 8.577 8.360 0.174 0.091 0.411 14 V N 4.458 124.519 119.914 0.246 0.000 2.498 14 V HA 0.449 4.919 4.120 0.222 -0.216 0.283 14 V C -1.303 174.963 176.094 0.287 0.000 1.015 14 V CA -1.122 61.351 62.300 0.288 0.000 0.867 14 V CB 2.106 34.180 31.823 0.418 0.000 1.025 14 V HN 0.129 8.450 8.190 0.217 0.000 0.441 15 V N 8.703 128.753 119.914 0.226 0.000 2.353 15 V HA 0.239 4.658 4.120 0.181 -0.190 0.264 15 V C -0.989 175.263 176.094 0.264 0.000 1.049 15 V CA -1.060 61.365 62.300 0.209 0.000 0.896 15 V CB 0.111 32.031 31.823 0.162 0.000 1.025 15 V HN 1.000 9.189 8.190 0.206 0.125 0.475 16 L N 10.262 131.666 121.223 0.301 0.000 2.401 16 L HA 0.230 4.756 4.340 0.310 0.000 0.283 16 L C -0.973 176.138 176.870 0.402 0.000 1.151 16 L CA -0.516 54.522 54.840 0.331 0.000 0.942 16 L CB -0.960 41.271 42.059 0.288 0.000 1.283 16 L HN -0.203 8.209 8.230 0.303 0.000 0.442 17 V N 8.069 128.214 119.914 0.385 0.000 2.251 17 V HA -0.381 3.896 4.120 0.261 0.000 0.230 17 V C -0.457 175.885 176.094 0.414 0.000 1.032 17 V CA 3.906 66.407 62.300 0.335 0.000 0.997 17 V CB 0.514 32.516 31.823 0.298 0.000 0.643 17 V HN -0.121 8.295 8.190 0.377 0.000 0.462 18 S N -5.487 110.468 115.700 0.424 0.000 2.790 18 S HA 0.230 5.096 4.470 0.510 -0.091 0.292 18 S C -2.374 172.536 174.600 0.516 0.000 1.197 18 S CA -1.347 57.071 58.200 0.364 0.000 0.851 18 S CB 2.829 66.018 63.200 -0.019 0.000 1.217 18 S HN -0.824 7.763 8.310 0.461 0.000 0.526 19 A N -1.421 121.624 122.820 0.375 0.000 2.429 19 A HA 0.439 5.166 4.320 0.531 -0.088 0.289 19 A C -2.055 175.662 177.584 0.221 0.000 1.043 19 A CA -0.173 52.111 52.037 0.412 0.000 0.722 19 A CB 2.642 21.937 19.000 0.492 0.000 1.243 19 A HN -0.087 8.143 8.150 0.133 0.000 0.415 20 K N 3.751 124.321 120.400 0.284 0.000 2.156 20 K HA 0.996 5.545 4.320 0.083 -0.179 0.250 20 K C -0.048 176.690 176.600 0.231 0.000 0.955 20 K CA -2.340 54.056 56.287 0.182 0.000 0.855 20 K CB 3.343 35.941 32.500 0.163 0.000 1.101 20 K HN -0.329 8.178 8.250 0.428 0.000 0.434 21 G N -0.249 108.663 108.800 0.187 0.000 2.601 21 G HA2 0.650 4.765 3.960 0.258 0.000 0.317 21 G HA3 0.650 4.781 3.960 0.285 0.000 0.317 21 G C -0.961 174.010 174.900 0.118 0.000 1.246 21 G CA -1.537 43.698 45.100 0.224 0.000 1.012 21 G HN -0.321 8.038 8.290 0.115 0.000 0.494 22 L N -2.099 119.170 121.223 0.077 0.000 2.506 22 L HA 0.024 4.423 4.340 0.098 0.000 0.199 22 L C 2.293 179.206 176.870 0.072 0.000 1.178 22 L CA -0.401 54.485 54.840 0.077 0.000 0.868 22 L CB -0.619 41.480 42.059 0.068 0.000 1.451 22 L HN -0.038 8.224 8.230 0.052 0.000 0.526 23 E N -2.053 118.186 120.200 0.065 0.000 2.122 23 E HA -0.189 4.190 4.350 0.048 0.000 0.190 23 E C 0.165 176.791 176.600 0.043 0.000 0.977 23 E CA 1.646 58.076 56.400 0.051 0.000 0.820 23 E CB 0.212 29.940 29.700 0.046 0.000 0.770 23 E HN 0.083 8.486 8.360 0.071 0.000 0.462 24 D N 0.668 121.095 120.400 0.045 0.000 2.863 24 D HA 0.070 4.731 4.640 0.035 0.000 0.323 24 D C -1.773 174.552 176.300 0.041 0.000 1.286 24 D CA -0.828 53.195 54.000 0.038 0.000 0.921 24 D CB -0.928 39.892 40.800 0.033 0.000 1.024 24 D HN -0.021 8.379 8.370 0.050 0.000 0.505 25 A N 0.379 123.230 122.820 0.051 0.000 2.402 25 A HA 0.197 4.545 4.320 0.045 0.000 0.291 25 A C -0.066 177.572 177.584 0.091 0.000 1.051 25 A CA -0.154 51.920 52.037 0.061 0.000 0.716 25 A CB 2.366 21.397 19.000 0.052 0.000 1.223 25 A HN -0.528 7.655 8.150 0.055 0.000 0.425 26 D N 6.314 126.764 120.400 0.084 0.000 3.032 26 D HA 0.022 4.702 4.640 0.067 0.000 0.241 26 D C -1.778 174.613 176.300 0.152 0.000 1.196 26 D CA -0.263 53.789 54.000 0.086 0.000 0.927 26 D CB -1.542 39.294 40.800 0.060 0.000 1.129 26 D HN 0.321 8.730 8.370 0.065 0.000 0.458 27 F N 1.957 121.896 119.950 -0.018 0.000 2.405 27 F HA 0.078 4.591 4.527 -0.023 0.000 0.355 27 F C -1.070 174.728 175.800 -0.003 0.000 1.121 27 F CA -1.114 56.873 58.000 -0.022 0.000 1.112 27 F CB 1.114 40.087 39.000 -0.045 0.000 1.126 27 F HN -0.437 7.921 8.300 0.245 0.089 0.481 28 L N 2.877 123.913 121.223 -0.312 0.000 3.550 28 L HA -0.390 3.810 4.340 -0.234 0.000 0.523 28 L C -2.249 174.522 176.870 -0.165 0.000 1.312 28 L CA 0.120 54.744 54.840 -0.360 0.000 0.864 28 L CB -2.622 39.037 42.059 -0.667 0.000 1.592 28 L HN 0.437 8.626 8.230 -0.068 0.000 0.859 29 N N 0.604 119.263 118.700 -0.068 0.000 2.399 29 N HA 0.094 4.801 4.740 -0.055 0.000 0.284 29 N C -0.792 174.710 175.510 -0.015 0.000 1.025 29 N CA -0.640 52.389 53.050 -0.036 0.000 0.885 29 N CB 1.778 40.260 38.487 -0.008 0.000 1.339 29 N HN -0.588 7.772 8.380 -0.033 0.000 0.487 30 N N 4.370 123.059 118.700 -0.018 0.000 2.708 30 N HA -0.232 4.502 4.740 -0.009 0.000 0.255 30 N C -1.821 173.694 175.510 0.008 0.000 1.046 30 N CA 1.242 54.289 53.050 -0.004 0.000 0.715 30 N CB -0.868 37.621 38.487 0.003 0.000 0.895 30 N HN 0.439 8.801 8.380 -0.030 0.000 0.545 31 M N -7.520 112.084 119.600 0.007 0.000 3.472 31 M HA 0.123 4.627 4.480 0.040 0.000 0.293 31 M C -3.196 173.131 176.300 0.045 0.000 1.316 31 M CA -0.511 54.809 55.300 0.033 0.000 0.857 31 M CB 1.772 34.397 32.600 0.041 0.000 1.708 31 M HN -0.823 7.461 8.290 -0.009 0.000 0.505 32 D N 0.567 121.023 120.400 0.093 0.000 2.613 32 D HA 0.879 5.828 4.640 0.103 -0.248 0.312 32 D C -2.227 174.223 176.300 0.249 0.000 1.202 32 D CA -2.304 51.779 54.000 0.138 0.000 0.825 32 D CB 1.461 42.337 40.800 0.127 0.000 1.113 32 D HN -0.192 8.488 8.370 0.110 -0.244 0.502 33 P HA 0.145 4.902 4.420 0.279 -0.169 0.274 33 P C -1.810 175.766 177.300 0.460 0.000 1.231 33 P CA -0.951 62.307 63.100 0.262 0.000 0.790 33 P CB 0.632 32.393 31.700 0.101 0.000 0.951 34 Y N -3.572 116.887 120.300 0.265 0.000 2.553 34 Y HA 0.277 5.003 4.550 0.293 0.000 0.347 34 Y C -1.899 173.995 175.900 -0.009 0.000 1.019 34 Y CA -2.425 55.780 58.100 0.175 0.000 1.032 34 Y CB 2.670 41.221 38.460 0.151 0.000 1.284 34 Y HN -0.806 7.367 8.280 -0.178 0.000 0.466 35 V N 0.195 119.932 119.914 -0.295 0.000 2.644 35 V HA 0.115 4.218 4.120 -0.264 -0.142 0.295 35 V C -1.030 174.994 176.094 -0.115 0.000 1.053 35 V CA -1.071 61.023 62.300 -0.342 0.000 0.987 35 V CB 1.254 32.684 31.823 -0.655 0.000 1.006 35 V HN 0.701 8.556 8.190 -0.559 0.000 0.472 36 Q N 4.710 124.467 119.800 -0.071 0.000 2.337 36 Q HA 0.341 4.778 4.340 -0.108 -0.162 0.260 36 Q C -1.417 174.516 176.000 -0.110 0.000 0.982 36 Q CA -1.427 54.353 55.803 -0.038 0.000 0.734 36 Q CB 2.683 31.496 28.738 0.125 0.000 1.272 36 Q HN 0.015 8.241 8.270 -0.074 0.000 0.461 37 L N 7.153 128.241 121.223 -0.224 0.000 2.468 37 L HA 0.699 5.126 4.340 -0.176 -0.193 0.254 37 L C 0.477 177.264 176.870 -0.138 0.000 1.171 37 L CA -1.339 53.393 54.840 -0.179 0.000 0.809 37 L CB 0.745 42.728 42.059 -0.127 0.000 1.155 37 L HN 0.293 8.294 8.230 -0.383 0.000 0.473 38 T N -0.080 114.305 114.554 -0.282 0.000 3.483 38 T HA 0.378 4.751 4.350 -0.178 -0.130 0.329 38 T C -1.483 172.925 174.700 -0.486 0.000 1.014 38 T CA -0.120 61.815 62.100 -0.275 0.000 1.056 38 T CB 1.792 70.574 68.868 -0.143 0.000 1.090 38 T HN -0.187 7.830 8.240 -0.372 0.000 0.460 39 C N 6.046 125.017 119.300 -0.548 0.000 2.789 39 C HA 0.235 4.466 4.460 -0.383 0.000 0.324 39 C C -1.183 173.715 174.990 -0.152 0.000 1.042 39 C CA -1.078 57.638 59.018 -0.503 0.000 1.396 39 C CB 1.475 28.607 27.740 -1.013 0.000 1.870 39 C HN 1.201 9.085 8.230 -0.346 0.138 0.470 40 R N 5.471 125.917 120.500 -0.090 0.000 2.496 40 R HA -0.311 4.015 4.340 -0.024 0.000 0.326 40 R C -0.514 175.790 176.300 0.006 0.000 1.032 40 R CA 1.010 57.099 56.100 -0.018 0.000 0.827 40 R CB -0.810 29.503 30.300 0.022 0.000 2.368 40 R HN 0.594 8.796 8.270 -0.112 0.000 0.490 41 T N -5.086 109.465 114.554 -0.006 0.000 3.628 41 T HA -0.352 3.997 4.350 -0.002 0.000 0.360 41 T C -1.224 173.496 174.700 0.034 0.000 0.761 41 T CA 1.268 63.373 62.100 0.008 0.000 1.827 41 T CB -0.849 68.027 68.868 0.012 0.000 1.843 41 T HN 0.114 8.341 8.240 -0.021 0.000 0.713 42 Q N -1.139 118.687 119.800 0.044 0.000 2.294 42 Q HA 0.241 4.645 4.340 0.105 0.000 0.264 42 Q C -2.261 173.836 176.000 0.162 0.000 0.992 42 Q CA -1.823 54.056 55.803 0.128 0.000 0.747 42 Q CB 2.992 31.863 28.738 0.220 0.000 1.262 42 Q HN -0.373 7.874 8.270 0.001 0.024 0.452 43 D N 3.868 124.349 120.400 0.135 0.000 2.450 43 D HA 0.480 5.213 4.640 0.121 -0.021 0.238 43 D C -1.003 175.362 176.300 0.109 0.000 1.020 43 D CA -1.890 52.174 54.000 0.107 0.000 1.010 43 D CB 3.090 43.899 40.800 0.016 0.000 1.342 43 D HN 0.153 8.583 8.370 0.099 0.000 0.530 44 Q N -2.079 117.716 119.800 -0.007 0.000 2.313 44 Q HA 0.161 4.508 4.340 0.011 0.000 0.255 44 Q C -1.749 174.072 176.000 -0.299 0.000 0.944 44 Q CA -0.482 55.260 55.803 -0.101 0.000 0.881 44 Q CB 4.050 32.755 28.738 -0.055 0.000 1.375 44 Q HN -0.101 8.127 8.270 -0.070 0.000 0.422 45 K N 3.351 123.720 120.400 -0.051 0.000 2.098 45 K HA 0.715 5.241 4.320 -0.029 -0.224 0.257 45 K C -0.250 176.463 176.600 0.189 0.000 0.999 45 K CA -0.581 55.720 56.287 0.023 0.000 0.924 45 K CB 1.006 33.538 32.500 0.053 0.000 1.028 45 K HN 0.094 8.356 8.250 0.020 0.000 0.466 46 S N 0.360 116.178 115.700 0.197 0.000 2.766 46 S HA 0.149 4.937 4.470 0.530 0.000 0.307 46 S C -0.568 174.188 174.600 0.261 0.000 1.121 46 S CA -1.455 56.940 58.200 0.324 0.000 0.980 46 S CB 2.320 65.620 63.200 0.166 0.000 1.159 46 S HN 0.017 8.395 8.310 0.114 0.000 0.546 47 N N -0.033 118.868 118.700 0.336 0.000 2.265 47 N HA -0.211 4.650 4.740 0.203 0.000 0.231 47 N C -1.057 174.710 175.510 0.428 0.000 1.266 47 N CA 0.830 54.073 53.050 0.322 0.000 0.862 47 N CB 0.387 39.059 38.487 0.309 0.000 1.100 47 N HN 0.100 8.688 8.380 0.347 0.000 0.439 48 V N 0.896 120.975 119.914 0.275 0.000 2.368 48 V HA -0.054 4.312 4.120 0.409 0.000 0.266 48 V C -0.580 175.651 176.094 0.230 0.000 1.045 48 V CA 0.444 62.913 62.300 0.281 0.000 0.899 48 V CB -0.078 31.833 31.823 0.147 0.000 1.006 48 V HN 0.257 8.556 8.190 0.181 0.000 0.470 49 A N 9.790 132.783 122.820 0.288 0.000 2.898 49 A HA -0.168 4.090 4.320 -0.104 0.000 0.288 49 A C -1.050 176.542 177.584 0.014 0.000 1.771 49 A CA 0.092 52.140 52.037 0.018 0.000 1.383 49 A CB -1.078 17.856 19.000 -0.109 0.000 1.028 49 A HN 0.397 8.864 8.150 0.528 0.000 0.595 50 E N 5.482 125.685 120.200 0.005 0.000 2.265 50 E HA -0.243 4.570 4.350 0.025 -0.448 0.272 50 E C 0.708 177.290 176.600 -0.030 0.000 1.067 50 E CA -0.120 56.282 56.400 0.003 0.000 0.900 50 E CB 0.094 29.799 29.700 0.008 0.000 1.017 50 E HN -0.137 8.218 8.360 0.004 0.008 0.431 51 G N 6.368 115.154 108.800 -0.024 0.000 2.266 51 G HA2 -0.350 3.589 3.960 -0.034 0.000 0.269 51 G HA3 -0.350 3.592 3.960 -0.030 0.000 0.269 51 G C -0.827 174.032 174.900 -0.067 0.000 0.863 51 G CA 1.429 46.506 45.100 -0.038 0.000 1.268 51 G HN 0.325 8.818 8.290 -0.006 -0.206 0.426 52 M N 1.257 120.799 119.600 -0.097 0.000 2.615 52 M HA 0.041 4.445 4.480 -0.127 0.000 0.262 52 M C 0.969 177.189 176.300 -0.133 0.000 1.198 52 M CA -0.937 54.278 55.300 -0.142 0.000 1.165 52 M CB 1.553 34.016 32.600 -0.229 0.000 1.310 52 M HN 0.070 8.304 8.290 -0.093 0.000 0.494 53 G N -0.794 107.937 108.800 -0.116 0.000 2.428 53 G HA2 -0.208 3.706 3.960 -0.077 0.000 0.202 53 G HA3 -0.208 3.695 3.960 -0.095 0.000 0.202 53 G C -1.248 173.576 174.900 -0.126 0.000 1.247 53 G CA -0.492 44.548 45.100 -0.101 0.000 1.020 53 G HN -0.512 7.714 8.290 -0.107 0.000 0.529 54 T N -2.428 112.063 114.554 -0.104 0.000 3.160 54 T HA -0.015 4.471 4.350 -0.155 -0.229 0.257 54 T C -0.358 174.264 174.700 -0.129 0.000 1.147 54 T CA 0.632 62.664 62.100 -0.112 0.000 1.064 54 T CB 0.455 69.293 68.868 -0.049 0.000 0.949 54 T HN -0.005 8.187 8.240 -0.080 0.000 0.526 55 T N -1.001 113.463 114.554 -0.151 0.000 3.542 55 T HA 0.730 5.238 4.350 -0.136 -0.239 0.276 55 T C -2.351 172.185 174.700 -0.273 0.000 1.412 55 T CA -3.918 58.082 62.100 -0.167 0.000 1.664 55 T CB 0.710 69.500 68.868 -0.131 0.000 0.863 55 T HN -0.714 7.345 8.240 -0.153 0.089 0.661 56 P HA 0.119 4.209 4.420 -0.550 0.000 0.276 56 P C -1.264 175.333 177.300 -1.171 0.000 1.253 56 P CA -0.516 62.176 63.100 -0.679 0.000 0.766 56 P CB 0.515 31.856 31.700 -0.598 0.000 0.845 57 E N 1.927 121.564 120.200 -0.938 0.000 2.302 57 E HA 0.087 4.199 4.350 -0.544 -0.089 0.255 57 E C -1.112 174.940 176.600 -0.913 0.000 1.099 57 E CA -0.119 55.855 56.400 -0.709 0.000 0.929 57 E CB 2.679 32.198 29.700 -0.302 0.000 1.203 57 E HN 0.092 8.048 8.360 -0.673 0.000 0.459 58 W N -4.447 116.885 121.300 0.055 0.000 4.740 58 W HA 0.094 4.792 4.660 0.063 0.000 0.160 58 W C -1.017 175.533 176.519 0.051 0.000 1.012 58 W CA 0.798 58.188 57.345 0.074 0.000 1.686 58 W CB 2.438 31.979 29.460 0.135 0.000 0.528 58 W HN 0.125 8.387 8.180 0.137 0.000 1.041 59 N N -2.128 116.747 118.700 0.292 0.000 2.721 59 N HA -0.350 4.495 4.740 0.174 0.000 0.249 59 N C -0.991 174.597 175.510 0.130 0.000 1.072 59 N CA 1.540 54.691 53.050 0.167 0.000 0.710 59 N CB -0.557 37.980 38.487 0.083 0.000 0.993 59 N HN -0.295 8.302 8.380 0.360 0.000 0.547 60 E N -1.820 118.482 120.200 0.169 0.000 2.561 60 E HA 0.210 4.534 4.350 -0.043 0.000 0.254 60 E C -1.384 175.174 176.600 -0.071 0.000 1.213 60 E CA -1.442 54.955 56.400 -0.005 0.000 0.995 60 E CB 3.321 32.991 29.700 -0.049 0.000 1.233 60 E HN -0.817 7.711 8.360 0.294 0.009 0.556 61 T N 0.147 114.495 114.554 -0.343 0.000 3.172 61 T HA 0.563 5.157 4.350 -0.013 -0.252 0.320 61 T C -1.108 173.292 174.700 -0.500 0.000 1.085 61 T CA -0.555 61.407 62.100 -0.230 0.000 1.052 61 T CB 2.107 70.912 68.868 -0.105 0.000 1.107 61 T HN 0.128 8.009 8.240 -0.598 0.000 0.458 62 F N 6.659 126.590 119.950 -0.031 0.000 2.477 62 F HA 0.237 4.633 4.527 -0.217 0.000 0.335 62 F C -1.634 174.001 175.800 -0.275 0.000 1.130 62 F CA -0.906 56.976 58.000 -0.197 0.000 0.948 62 F CB 3.006 41.901 39.000 -0.175 0.000 1.154 62 F HN 0.801 9.135 8.300 0.257 0.120 0.439 63 I N 1.564 122.002 120.570 -0.220 0.000 2.353 63 I HA 0.579 4.982 4.170 0.010 -0.227 0.293 63 I C -0.334 175.581 176.117 -0.337 0.000 0.992 63 I CA -2.638 58.575 61.300 -0.146 0.000 1.268 63 I CB 0.417 38.381 38.000 -0.060 0.000 1.387 63 I HN 0.206 8.279 8.210 -0.228 0.000 0.478 64 F N 5.837 125.859 119.950 0.120 0.000 2.611 64 F HA 0.340 4.927 4.527 0.100 0.000 0.324 64 F C -0.744 175.131 175.800 0.124 0.000 1.061 64 F CA -1.552 56.514 58.000 0.110 0.000 0.954 64 F CB 4.670 43.727 39.000 0.096 0.000 1.301 64 F HN 0.764 9.115 8.300 0.281 0.118 0.482 65 T N 4.564 119.317 114.554 0.331 0.000 2.801 65 T HA 0.336 4.965 4.350 0.245 -0.131 0.306 65 T C -0.286 174.559 174.700 0.242 0.000 1.020 65 T CA 0.366 62.612 62.100 0.243 0.000 0.948 65 T CB 0.584 69.555 68.868 0.171 0.000 0.962 65 T HN 0.453 8.911 8.240 0.364 0.000 0.465 66 V N 8.500 128.587 119.914 0.289 0.000 2.732 66 V HA -0.019 4.224 4.120 0.206 0.000 0.297 66 V C -0.907 175.309 176.094 0.204 0.000 1.060 66 V CA 0.620 63.079 62.300 0.264 0.000 1.038 66 V CB 0.926 32.987 31.823 0.396 0.000 1.003 66 V HN 0.463 8.862 8.190 0.347 0.000 0.481 67 S N 4.517 120.292 115.700 0.126 0.000 2.835 67 S HA 0.124 4.677 4.470 0.139 0.000 0.140 67 S C -1.075 173.547 174.600 0.037 0.000 1.131 67 S CA -0.592 57.665 58.200 0.095 0.000 1.110 67 S CB -0.307 62.940 63.200 0.079 0.000 1.683 67 S HN 0.111 8.479 8.310 0.096 0.000 0.473 68 E N 2.151 122.348 120.200 -0.004 0.000 8.951 68 E HA -0.429 3.860 4.350 -0.102 0.000 0.467 68 E C 0.860 177.442 176.600 -0.029 0.000 1.277 68 E CA 1.679 58.054 56.400 -0.043 0.000 2.218 68 E CB 0.440 30.129 29.700 -0.019 0.000 1.018 68 E HN -0.386 7.956 8.360 -0.030 0.000 0.336 69 G N 1.753 110.529 108.800 -0.040 0.000 3.444 69 G HA2 -0.451 3.492 3.960 -0.028 0.000 0.222 69 G HA3 -0.451 3.498 3.960 -0.017 0.000 0.222 69 G C -0.228 174.659 174.900 -0.021 0.000 1.358 69 G CA 0.686 45.771 45.100 -0.026 0.000 0.880 69 G HN 0.499 8.756 8.290 -0.056 0.000 0.555 70 T N 5.670 120.220 114.554 -0.007 0.000 2.737 70 T HA 0.020 4.365 4.350 -0.008 0.000 0.296 70 T C -0.632 174.110 174.700 0.070 0.000 0.922 70 T CA 1.631 63.739 62.100 0.013 0.000 1.079 70 T CB 0.231 69.109 68.868 0.018 0.000 0.892 70 T HN -0.164 7.998 8.240 -0.002 0.077 0.514 71 T N 0.161 114.754 114.554 0.065 0.000 3.262 71 T HA 0.187 4.780 4.350 0.404 0.000 0.300 71 T C -1.860 172.876 174.700 0.060 0.000 0.959 71 T CA -0.969 61.221 62.100 0.150 0.000 0.936 71 T CB 1.018 69.922 68.868 0.061 0.000 1.169 71 T HN 0.252 8.500 8.240 0.014 0.000 0.532 72 E N -0.041 120.147 120.200 -0.020 0.000 2.380 72 E HA 0.275 4.721 4.350 -0.123 -0.170 0.281 72 E C -3.237 173.272 176.600 -0.152 0.000 0.999 72 E CA -1.097 55.243 56.400 -0.099 0.000 0.800 72 E CB 3.365 33.011 29.700 -0.090 0.000 1.228 72 E HN -0.888 7.460 8.360 -0.021 0.000 0.436 73 L N 2.105 123.203 121.223 -0.208 0.000 2.325 73 L HA 0.538 4.845 4.340 -0.272 -0.130 0.278 73 L C -1.908 174.829 176.870 -0.223 0.000 1.023 73 L CA -1.217 53.472 54.840 -0.251 0.000 0.811 73 L CB 4.111 46.005 42.059 -0.275 0.000 1.249 73 L HN 1.323 9.261 8.230 -0.226 0.156 0.431 74 K N 5.241 125.516 120.400 -0.208 0.000 2.235 74 K HA 0.475 4.704 4.320 -0.152 0.000 0.266 74 K C -1.456 175.056 176.600 -0.146 0.000 0.980 74 K CA -1.662 54.531 56.287 -0.156 0.000 0.849 74 K CB 1.761 34.191 32.500 -0.116 0.000 1.098 74 K HN -0.296 7.810 8.250 -0.240 0.000 0.445 75 A N 5.633 128.376 122.820 -0.129 0.000 2.340 75 A HA 0.746 5.228 4.320 -0.111 -0.228 0.297 75 A C -1.979 175.546 177.584 -0.098 0.000 1.195 75 A CA -1.848 50.121 52.037 -0.113 0.000 0.769 75 A CB 2.475 21.405 19.000 -0.117 0.000 1.163 75 A HN 0.567 8.639 8.150 -0.129 0.000 0.472 76 K N 4.448 124.814 120.400 -0.057 0.000 2.221 76 K HA 0.569 4.867 4.320 -0.237 -0.120 0.258 76 K C -1.489 174.959 176.600 -0.254 0.000 0.944 76 K CA -1.343 54.857 56.287 -0.145 0.000 0.823 76 K CB 3.692 36.218 32.500 0.044 0.000 1.113 76 K HN -0.122 8.128 8.250 0.001 0.000 0.431 77 I N 1.025 121.244 120.570 -0.585 0.000 2.562 77 I HA 0.755 4.959 4.170 -0.340 -0.238 0.301 77 I C -0.574 174.965 176.117 -0.962 0.000 1.003 77 I CA -1.098 59.905 61.300 -0.494 0.000 1.127 77 I CB 2.223 40.151 38.000 -0.120 0.000 1.304 77 I HN 0.749 8.486 8.210 -0.598 0.114 0.446 78 F N 2.597 122.234 119.950 -0.522 0.000 3.610 78 F HA 0.329 4.846 4.527 -0.146 -0.077 0.325 78 F C -1.682 174.007 175.800 -0.185 0.000 1.280 78 F CA -0.974 56.807 58.000 -0.365 0.000 0.963 78 F CB 3.459 42.183 39.000 -0.461 0.000 1.642 78 F HN -0.106 7.871 8.300 -0.539 0.000 0.513 79 D N -1.085 119.512 120.400 0.328 0.000 2.863 79 D HA 0.232 5.065 4.640 0.321 0.000 0.245 79 D C 0.367 176.976 176.300 0.515 0.000 1.211 79 D CA -1.352 52.865 54.000 0.361 0.000 0.888 79 D CB 2.728 43.660 40.800 0.221 0.000 1.483 79 D HN -0.142 8.507 8.370 0.466 0.000 0.533 80 K N 4.681 125.345 120.400 0.441 0.000 2.242 80 K HA -0.375 3.938 4.320 -0.010 0.000 0.206 80 K C 0.191 176.861 176.600 0.117 0.000 1.045 80 K CA 2.591 58.985 56.287 0.178 0.000 0.930 80 K CB -0.434 32.131 32.500 0.109 0.000 0.726 80 K HN 0.613 9.006 8.250 0.429 0.114 0.462 81 D N -0.839 119.651 120.400 0.150 0.000 2.091 81 D HA -0.119 4.561 4.640 0.067 0.000 0.199 81 D C 0.921 177.287 176.300 0.110 0.000 0.980 81 D CA 2.245 56.306 54.000 0.102 0.000 0.831 81 D CB 0.786 41.643 40.800 0.095 0.000 0.987 81 D HN -0.238 8.210 8.370 0.181 0.030 0.460 82 V N -3.766 116.248 119.914 0.167 0.000 3.851 82 V HA -0.183 4.003 4.120 0.110 0.000 0.268 82 V C -1.033 175.149 176.094 0.148 0.000 0.933 82 V CA 0.191 62.587 62.300 0.160 0.000 0.934 82 V CB 1.158 33.104 31.823 0.206 0.000 1.231 82 V HN -0.708 7.539 8.190 0.206 0.066 0.412 83 G N -5.721 103.139 108.800 0.099 0.000 2.659 83 G HA2 0.370 4.336 3.960 0.011 0.000 0.296 83 G HA3 0.370 4.308 3.960 -0.036 0.000 0.296 83 G C 0.168 174.909 174.900 -0.267 0.000 1.369 83 G CA -1.000 44.088 45.100 -0.020 0.000 0.937 83 G HN -0.189 8.169 8.290 0.113 0.000 0.485 84 T N -2.219 112.026 114.554 -0.515 0.000 2.718 84 T HA -0.465 2.114 4.350 -2.950 0.000 0.266 84 T C 0.526 174.901 174.700 -0.541 0.000 1.033 84 T CA 2.725 64.149 62.100 -1.126 0.000 1.151 84 T CB 0.143 68.691 68.868 -0.533 0.000 0.853 84 T HN -0.088 7.982 8.240 -0.283 0.000 0.466 85 E N 0.863 120.941 120.200 -0.203 0.000 2.373 85 E HA 0.117 4.479 4.350 0.021 0.000 0.233 85 E C -1.466 175.147 176.600 0.020 0.000 1.035 85 E CA -0.309 56.070 56.400 -0.035 0.000 0.930 85 E CB -0.211 29.472 29.700 -0.029 0.000 1.278 85 E HN 0.010 8.250 8.360 -0.183 0.010 0.452 86 D N 1.023 121.481 120.400 0.096 0.000 2.348 86 D HA 0.133 4.817 4.640 0.073 0.000 0.115 86 D C -1.532 174.861 176.300 0.154 0.000 1.491 86 D CA 1.109 55.174 54.000 0.108 0.000 1.321 86 D CB 2.631 43.491 40.800 0.099 0.000 2.433 86 D HN -0.250 8.229 8.370 0.181 0.000 0.244 87 D N -0.796 119.757 120.400 0.254 0.000 2.548 87 D HA 0.037 4.760 4.640 0.138 0.000 0.214 87 D C -1.924 174.514 176.300 0.230 0.000 1.345 87 D CA 0.470 54.586 54.000 0.194 0.000 0.945 87 D CB 2.757 43.628 40.800 0.118 0.000 1.499 87 D HN -0.514 8.069 8.370 0.356 0.000 0.579 88 A N 4.609 127.392 122.820 -0.063 0.000 2.260 88 A HA 0.330 3.997 4.320 -1.228 -0.083 0.312 88 A C 0.750 178.084 177.584 -0.417 0.000 1.321 88 A CA -1.355 50.194 52.037 -0.814 0.000 0.928 88 A CB 1.278 19.487 19.000 -1.318 0.000 1.158 88 A HN 0.106 8.242 8.150 -0.024 0.000 0.542 89 V N -0.306 119.435 119.914 -0.289 0.000 2.511 89 V HA -0.392 3.712 4.120 -0.027 0.000 0.257 89 V C -0.080 175.926 176.094 -0.147 0.000 1.088 89 V CA 0.790 63.054 62.300 -0.060 0.000 1.098 89 V CB -0.011 31.909 31.823 0.161 0.000 0.674 89 V HN 0.390 8.395 8.190 -0.308 0.000 0.470 90 G N -4.089 104.551 108.800 -0.267 0.000 2.342 90 G HA2 0.256 4.097 3.960 -0.281 0.000 0.297 90 G HA3 0.256 3.992 3.960 -0.374 0.000 0.297 90 G C -3.224 171.502 174.900 -0.289 0.000 1.313 90 G CA -0.078 44.843 45.100 -0.298 0.000 0.830 90 G HN -0.829 7.182 8.290 -0.409 0.033 0.506 91 E N -2.534 117.538 120.200 -0.214 0.000 2.447 91 E HA 1.045 5.429 4.350 -0.171 -0.137 0.279 91 E C -2.714 173.825 176.600 -0.102 0.000 1.053 91 E CA -1.473 54.830 56.400 -0.162 0.000 0.840 91 E CB 4.418 34.028 29.700 -0.151 0.000 1.409 91 E HN 0.980 9.105 8.360 -0.211 0.108 0.461 92 A N -2.679 120.091 122.820 -0.085 0.000 2.594 92 A HA 0.577 4.970 4.320 -0.038 -0.095 0.295 92 A C -2.066 175.450 177.584 -0.113 0.000 1.071 92 A CA -0.533 51.467 52.037 -0.061 0.000 0.685 92 A CB 3.827 22.822 19.000 -0.008 0.000 1.285 92 A HN 0.718 8.809 8.150 -0.099 0.000 0.405 93 T N 3.439 117.921 114.554 -0.119 0.000 2.788 93 T HA 0.414 4.785 4.350 -0.172 -0.124 0.296 93 T C -0.612 173.910 174.700 -0.298 0.000 1.009 93 T CA 0.412 62.412 62.100 -0.166 0.000 0.949 93 T CB 0.265 69.072 68.868 -0.102 0.000 0.946 93 T HN 0.439 8.636 8.240 -0.071 0.000 0.453 94 I N 8.806 129.136 120.570 -0.399 0.000 2.337 94 I HA 0.399 4.056 4.170 -0.856 0.000 0.285 94 I C -2.212 173.698 176.117 -0.346 0.000 1.041 94 I CA -3.272 57.658 61.300 -0.616 0.000 1.199 94 I CB 1.755 39.296 38.000 -0.765 0.000 1.370 94 I HN 0.839 8.859 8.210 -0.316 0.000 0.470 95 P HA 0.124 4.462 4.420 -0.136 0.000 0.279 95 P C -0.890 176.306 177.300 -0.172 0.000 1.239 95 P CA -0.858 62.153 63.100 -0.147 0.000 0.789 95 P CB 0.461 32.115 31.700 -0.077 0.000 0.933 96 L N -0.834 120.272 121.223 -0.195 0.000 2.667 96 L HA 0.219 4.298 4.340 -0.434 0.000 0.232 96 L C 1.387 178.053 176.870 -0.340 0.000 1.138 96 L CA -0.570 53.990 54.840 -0.466 0.000 0.921 96 L CB -0.732 40.854 42.059 -0.788 0.000 1.180 96 L HN 0.217 8.250 8.230 -0.111 0.130 0.487 97 E N 1.788 121.979 120.200 -0.014 0.000 2.106 97 E HA -0.162 4.373 4.350 0.307 0.000 0.192 97 E C -0.887 175.743 176.600 0.050 0.000 0.984 97 E CA 4.878 61.345 56.400 0.112 0.000 0.806 97 E CB -1.562 28.177 29.700 0.064 0.000 0.750 97 E HN 0.203 8.473 8.360 -0.030 0.072 0.458 98 P HA -0.074 4.361 4.420 0.024 0.000 0.220 98 P C 1.031 178.325 177.300 -0.010 0.000 1.152 98 P CA 2.274 65.376 63.100 0.004 0.000 0.812 98 P CB -0.329 31.378 31.700 0.013 0.000 0.792 99 V N -2.584 117.268 119.914 -0.104 0.000 2.788 99 V HA -0.270 3.843 4.120 -0.011 0.000 0.251 99 V C 1.306 177.358 176.094 -0.069 0.000 1.068 99 V CA 3.409 65.639 62.300 -0.116 0.000 1.090 99 V CB 0.211 31.898 31.823 -0.228 0.000 0.710 99 V HN -0.373 7.610 8.190 -0.184 0.096 0.467 100 F N -1.087 118.797 119.950 -0.110 0.000 2.558 100 F HA -0.185 4.105 4.527 -0.395 0.000 0.298 100 F C 1.141 176.911 175.800 -0.051 0.000 1.119 100 F CA 2.660 60.514 58.000 -0.243 0.000 1.451 100 F CB -0.182 38.604 39.000 -0.357 0.000 1.091 100 F HN 0.185 8.182 8.300 -0.179 0.196 0.563 101 V N -1.208 118.798 119.914 0.153 0.000 2.672 101 V HA -0.178 4.008 4.120 0.109 0.000 0.242 101 V C 1.174 177.331 176.094 0.105 0.000 1.059 101 V CA 2.181 64.546 62.300 0.109 0.000 1.081 101 V CB 0.552 32.418 31.823 0.071 0.000 0.752 101 V HN -0.550 7.557 8.190 0.109 0.148 0.472 102 E N -2.397 117.859 120.200 0.093 0.000 2.086 102 E HA 0.035 4.428 4.350 0.072 0.000 0.190 102 E C 1.301 177.969 176.600 0.113 0.000 0.975 102 E CA 1.408 57.858 56.400 0.083 0.000 0.813 102 E CB 1.003 30.738 29.700 0.059 0.000 0.768 102 E HN 0.179 8.471 8.360 0.079 0.116 0.457 103 G N -1.375 107.520 108.800 0.158 0.000 2.194 103 G HA2 -0.296 3.969 3.960 0.384 0.000 0.236 103 G HA3 -0.296 3.771 3.960 0.178 0.000 0.236 103 G C -1.627 173.361 174.900 0.147 0.000 0.987 103 G CA 0.530 45.760 45.100 0.216 0.000 0.635 103 G HN 0.522 8.756 8.290 0.144 0.143 0.520 104 S N -2.012 113.747 115.700 0.099 0.000 2.590 104 S HA 0.176 4.796 4.470 0.084 -0.100 0.286 104 S C -1.946 172.691 174.600 0.062 0.000 1.147 104 S CA -0.175 58.072 58.200 0.077 0.000 0.963 104 S CB 2.011 65.250 63.200 0.065 0.000 1.124 104 S HN -0.554 7.738 8.310 0.087 0.071 0.458 105 I N 2.376 122.984 120.570 0.064 0.000 2.465 105 I HA 0.537 4.739 4.170 0.052 0.000 0.291 105 I C -2.115 174.049 176.117 0.079 0.000 1.014 105 I CA -3.713 57.626 61.300 0.064 0.000 1.093 105 I CB 2.463 40.504 38.000 0.069 0.000 1.267 105 I HN 1.222 9.342 8.210 0.069 0.132 0.431 106 P HA 0.359 4.834 4.420 0.091 0.000 0.277 106 P C -1.958 175.394 177.300 0.086 0.000 1.271 106 P CA -2.067 61.079 63.100 0.077 0.000 0.795 106 P CB -0.510 31.228 31.700 0.064 0.000 1.101 107 P HA 0.056 4.785 4.420 0.186 -0.198 0.277 107 P C -1.250 176.106 177.300 0.093 0.000 1.354 107 P CA -0.493 62.734 63.100 0.212 0.000 0.891 107 P CB -0.323 31.577 31.700 0.333 0.000 1.058 108 T N 6.433 120.793 114.554 -0.323 0.000 2.888 108 T HA 0.125 3.871 4.350 -1.007 0.000 0.284 108 T C -1.039 172.879 174.700 -1.304 0.000 1.017 108 T CA -1.317 60.253 62.100 -0.883 0.000 1.022 108 T CB 3.067 71.475 68.868 -0.767 0.000 1.013 108 T HN 0.048 8.108 8.240 -0.299 0.000 0.465 109 A N 5.960 127.725 122.820 -1.758 0.000 2.457 109 A HA -0.042 3.720 4.320 -1.138 -0.125 0.298 109 A C -1.169 176.027 177.584 -0.648 0.000 1.288 109 A CA -0.354 50.868 52.037 -1.359 0.000 0.956 109 A CB -0.435 17.740 19.000 -1.376 0.000 1.135 109 A HN 0.291 7.282 8.150 -1.931 0.000 0.535 110 Y N 4.440 124.608 120.300 -0.221 0.000 2.335 110 Y HA -0.091 4.392 4.550 -0.110 0.000 0.331 110 Y C 0.191 176.086 175.900 -0.008 0.000 1.094 110 Y CA -0.242 57.800 58.100 -0.096 0.000 1.253 110 Y CB 1.190 39.612 38.460 -0.063 0.000 1.203 110 Y HN 0.910 8.989 8.280 -0.131 0.123 0.508 111 N N 3.928 122.748 118.700 0.201 0.000 2.301 111 N HA -0.209 4.932 4.740 0.450 -0.131 0.267 111 N C -1.011 174.609 175.510 0.184 0.000 1.304 111 N CA 1.232 54.465 53.050 0.305 0.000 0.851 111 N CB -0.308 38.336 38.487 0.260 0.000 1.070 111 N HN 0.472 8.954 8.380 0.170 0.000 0.483 112 V N 4.330 124.276 119.914 0.054 0.000 2.328 112 V HA 0.426 4.718 4.120 -0.032 -0.191 0.278 112 V C -0.592 175.383 176.094 -0.198 0.000 1.021 112 V CA -0.237 62.005 62.300 -0.097 0.000 0.838 112 V CB 0.932 32.680 31.823 -0.125 0.000 0.999 112 V HN 0.588 8.617 8.190 -0.049 0.131 0.447 113 V N 2.664 122.518 119.914 -0.101 0.000 3.096 113 V HA 0.944 5.236 4.120 -0.114 -0.240 0.319 113 V C -1.546 174.450 176.094 -0.163 0.000 1.103 113 V CA -3.314 58.930 62.300 -0.093 0.000 1.016 113 V CB 3.277 35.104 31.823 0.006 0.000 1.090 113 V HN 0.815 8.964 8.190 -0.068 0.000 0.449 114 K N 1.648 121.960 120.400 -0.145 0.000 2.723 114 K HA 0.286 4.512 4.320 -0.156 0.000 0.229 114 K C -0.883 175.661 176.600 -0.093 0.000 1.022 114 K CA -0.698 55.500 56.287 -0.150 0.000 1.045 114 K CB 1.415 33.796 32.500 -0.199 0.000 1.227 114 K HN 0.559 8.714 8.250 -0.109 0.029 0.516 115 D N 3.717 124.073 120.400 -0.073 0.000 2.265 115 D HA -0.326 4.288 4.640 -0.043 0.000 0.165 115 D C -0.899 175.380 176.300 -0.036 0.000 1.190 115 D CA 2.400 56.372 54.000 -0.048 0.000 1.121 115 D CB -0.415 40.360 40.800 -0.042 0.000 1.158 115 D HN 0.431 8.753 8.370 -0.079 0.000 0.481 116 E N -8.627 111.551 120.200 -0.037 0.000 1.082 116 E HA -0.142 4.197 4.350 -0.019 0.000 0.202 116 E C -1.018 175.577 176.600 -0.008 0.000 0.912 116 E CA 0.194 56.581 56.400 -0.021 0.000 0.825 116 E CB -0.609 29.080 29.700 -0.019 0.000 4.896 116 E HN -0.067 8.220 8.360 -0.049 0.043 0.566 117 E N 1.870 122.057 120.200 -0.021 0.000 2.313 117 E HA 0.055 4.416 4.350 0.019 0.000 0.276 117 E C -1.271 175.332 176.600 0.005 0.000 1.031 117 E CA -0.438 55.958 56.400 -0.007 0.000 0.857 117 E CB 1.218 30.898 29.700 -0.034 0.000 1.040 117 E HN -0.689 7.646 8.360 -0.041 0.000 0.408 118 Y N 6.161 126.401 120.300 -0.100 0.000 2.584 118 Y HA -0.169 4.410 4.550 -0.126 -0.105 0.351 118 Y C -0.150 175.651 175.900 -0.165 0.000 1.030 118 Y CA 0.564 58.595 58.100 -0.115 0.000 1.332 118 Y CB -0.131 38.285 38.460 -0.072 0.000 1.148 118 Y HN 0.451 8.835 8.280 0.174 0.000 0.528 119 K N 6.674 126.723 120.400 -0.585 0.000 2.076 119 K HA -0.066 3.918 4.320 -0.559 0.000 0.204 119 K C -0.194 175.904 176.600 -0.837 0.000 1.051 119 K CA 0.655 56.468 56.287 -0.790 0.000 0.949 119 K CB 1.082 32.858 32.500 -1.206 0.000 0.726 119 K HN 0.916 8.752 8.250 -0.504 0.111 0.443 120 G N -3.911 104.263 108.800 -1.043 0.000 2.600 120 G HA2 0.107 3.516 3.960 -0.918 0.000 0.072 120 G HA3 0.107 4.043 3.960 -0.237 -0.119 0.072 120 G C -2.434 172.169 174.900 -0.495 0.000 1.051 120 G CA 0.657 45.308 45.100 -0.747 0.000 1.230 120 G HN -0.316 7.320 8.290 -1.091 0.000 0.547 121 E N -0.443 119.746 120.200 -0.019 0.000 2.366 121 E HA 0.753 5.422 4.350 0.082 -0.270 0.278 121 E C -2.547 174.196 176.600 0.240 0.000 0.923 121 E CA -1.693 54.772 56.400 0.109 0.000 0.761 121 E CB 4.567 34.334 29.700 0.113 0.000 1.231 121 E HN 0.239 8.673 8.360 0.124 0.000 0.443 122 I N 1.027 121.729 120.570 0.220 0.000 2.389 122 I HA 0.295 4.721 4.170 0.426 0.000 0.288 122 I C -2.069 174.231 176.117 0.305 0.000 0.999 122 I CA -2.118 59.378 61.300 0.328 0.000 1.129 122 I CB 2.927 41.091 38.000 0.274 0.000 1.288 122 I HN 0.931 9.168 8.210 0.173 0.077 0.444 123 W N 8.946 130.369 121.300 0.206 0.000 2.345 123 W HA 0.202 5.025 4.660 0.043 -0.137 0.308 123 W C -0.932 175.724 176.519 0.228 0.000 1.273 123 W CA -0.137 57.295 57.345 0.146 0.000 1.243 123 W CB 0.149 29.675 29.460 0.109 0.000 1.260 123 W HN 1.092 9.590 8.180 0.720 0.114 0.509 124 V N 3.810 123.960 119.914 0.394 0.000 3.048 124 V HA 0.778 5.332 4.120 0.363 -0.217 0.303 124 V C -1.794 174.528 176.094 0.381 0.000 1.214 124 V CA -1.828 60.719 62.300 0.412 0.000 0.984 124 V CB 4.916 36.979 31.823 0.401 0.000 1.054 124 V HN 0.188 8.495 8.190 0.194 0.000 0.430 125 A N 2.690 125.682 122.820 0.286 0.000 2.355 125 A HA 0.762 5.394 4.320 0.219 -0.180 0.324 125 A C -1.837 175.858 177.584 0.184 0.000 1.117 125 A CA -2.480 49.688 52.037 0.219 0.000 0.785 125 A CB 3.104 22.210 19.000 0.176 0.000 1.254 125 A HN 0.709 8.898 8.150 0.268 0.122 0.453 126 L N 0.126 121.434 121.223 0.142 0.000 2.370 126 L HA 0.780 5.442 4.340 0.109 -0.256 0.266 126 L C -0.499 176.419 176.870 0.080 0.000 1.002 126 L CA -1.104 53.791 54.840 0.092 0.000 0.818 126 L CB 4.302 46.376 42.059 0.025 0.000 1.325 126 L HN 0.181 8.385 8.230 0.136 0.107 0.418 127 S N 0.372 116.126 115.700 0.089 0.000 2.706 127 S HA 0.217 4.746 4.470 0.098 0.000 0.270 127 S C -1.796 172.900 174.600 0.161 0.000 1.163 127 S CA -0.462 57.801 58.200 0.105 0.000 1.042 127 S CB 2.277 65.529 63.200 0.086 0.000 1.079 127 S HN 0.002 8.371 8.310 0.098 0.000 0.474 128 F N 7.427 127.372 119.950 -0.009 0.000 2.379 128 F HA 0.214 4.909 4.527 0.038 -0.145 0.332 128 F C -1.399 174.442 175.800 0.068 0.000 1.096 128 F CA -1.404 56.615 58.000 0.031 0.000 1.105 128 F CB 2.053 41.080 39.000 0.045 0.000 1.189 128 F HN -0.074 8.275 8.300 0.255 0.104 0.515 129 K N 5.856 125.922 120.400 -0.557 0.000 2.675 129 K HA 0.532 4.581 4.320 -0.452 0.000 0.224 129 K C -2.420 173.727 176.600 -0.756 0.000 1.003 129 K CA -3.147 52.827 56.287 -0.521 0.000 1.034 129 K CB 1.373 33.767 32.500 -0.177 0.000 1.218 129 K HN 0.840 8.763 8.250 -0.384 0.097 0.507 130 P HA 0.123 4.372 4.420 -0.508 -0.134 0.276 130 P C -0.209 176.964 177.300 -0.211 0.000 1.230 130 P CA -1.067 61.679 63.100 -0.590 0.000 0.776 130 P CB 0.647 32.098 31.700 -0.414 0.000 0.888 131 S N 3.367 119.031 115.700 -0.060 0.000 2.858 131 S HA -0.270 4.184 4.470 -0.026 0.000 0.328 131 S C 0.646 175.250 174.600 0.006 0.000 1.149 131 S CA 0.646 58.846 58.200 0.001 0.000 1.421 131 S CB -0.334 62.906 63.200 0.068 0.000 1.461 131 S HN 0.048 8.364 8.310 0.010 0.000 0.587 132 G N 5.140 113.926 108.800 -0.024 0.000 2.529 132 G HA2 0.136 4.094 3.960 -0.004 0.000 0.234 132 G HA3 0.136 4.084 3.960 -0.021 0.000 0.234 132 G C -2.337 172.567 174.900 0.006 0.000 1.527 132 G CA -0.830 44.264 45.100 -0.011 0.000 1.062 132 G HN -0.420 7.842 8.290 -0.046 0.000 0.558 133 P HA 0.127 4.554 4.420 0.012 0.000 0.279 133 P C -1.454 175.849 177.300 0.005 0.000 1.318 133 P CA 0.193 63.298 63.100 0.008 0.000 0.819 133 P CB -0.418 31.286 31.700 0.007 0.000 0.927 134 S N 3.185 118.889 115.700 0.008 0.000 3.313 134 S HA 0.058 4.530 4.470 0.003 0.000 0.247 134 S C 0.309 174.913 174.600 0.007 0.000 1.058 134 S CA 0.479 58.683 58.200 0.006 0.000 0.794 134 S CB 1.073 64.277 63.200 0.007 0.000 0.842 134 S HN 0.347 8.664 8.310 0.012 0.000 0.526 135 S N 3.166 118.872 115.700 0.009 0.000 2.494 135 S HA 0.072 4.545 4.470 0.007 0.000 0.312 135 S C 0.226 174.831 174.600 0.008 0.000 1.121 135 S CA 0.332 58.537 58.200 0.008 0.000 1.068 135 S CB -0.196 63.009 63.200 0.009 0.000 1.141 135 S HN 0.061 8.378 8.310 0.012 0.000 0.527 136 G N 0.000 108.804 108.800 0.006 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 136 G CA 0.000 45.103 45.100 0.006 0.000 0.502 136 G HN 0.000 8.293 8.290 0.005 0.000 0.925