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 1cfc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.326 4.320 0.009 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 1.988 122.398 120.400 0.017 0.000 2.323 2 D HA 0.074 4.885 4.640 0.029 -0.153 0.239 2 D C -0.516 175.798 176.300 0.024 0.000 1.129 2 D CA 0.043 54.057 54.000 0.023 0.000 0.865 2 D CB 0.213 41.025 40.800 0.020 0.000 0.913 2 D HN 0.094 8.473 8.370 0.014 0.000 0.517 3 Q N -1.413 118.398 119.800 0.020 0.000 2.373 3 Q HA -0.071 4.281 4.340 0.019 0.000 0.255 3 Q C -0.465 175.552 176.000 0.028 0.000 0.980 3 Q CA -0.261 55.554 55.803 0.020 0.000 0.882 3 Q CB 1.176 29.922 28.738 0.012 0.000 1.249 3 Q HN -0.417 7.718 8.270 0.016 0.145 0.438 4 L N 2.970 124.214 121.223 0.036 0.000 2.477 4 L HA -0.079 4.493 4.340 0.062 -0.195 0.272 4 L C 1.068 177.944 176.870 0.011 0.000 1.157 4 L CA -0.325 54.542 54.840 0.045 0.000 0.889 4 L CB -0.379 41.724 42.059 0.073 0.000 1.158 4 L HN 0.034 8.283 8.230 0.032 0.000 0.473 5 T N 2.250 116.799 114.554 -0.008 0.000 2.828 5 T HA 0.024 4.367 4.350 -0.012 0.000 0.290 5 T C 0.649 175.324 174.700 -0.042 0.000 1.019 5 T CA -1.469 60.617 62.100 -0.023 0.000 1.031 5 T CB 1.724 70.575 68.868 -0.027 0.000 1.001 5 T HN -0.229 8.222 8.240 -0.004 -0.213 0.531 6 E N 1.413 121.594 120.200 -0.032 0.000 2.209 6 E HA -0.407 3.932 4.350 -0.018 0.000 0.196 6 E C 1.633 178.197 176.600 -0.060 0.000 0.993 6 E CA 3.886 60.267 56.400 -0.031 0.000 0.819 6 E CB -0.106 29.581 29.700 -0.021 0.000 0.745 6 E HN 0.528 8.874 8.360 -0.024 0.000 0.477 7 E N -1.783 118.372 120.200 -0.075 0.000 2.028 7 E HA -0.244 4.058 4.350 -0.082 0.000 0.190 7 E C 2.553 179.032 176.600 -0.201 0.000 0.984 7 E CA 2.609 58.949 56.400 -0.100 0.000 0.800 7 E CB -0.982 28.674 29.700 -0.073 0.000 0.758 7 E HN 0.010 8.308 8.360 -0.060 0.026 0.448 8 Q N -0.078 119.569 119.800 -0.255 0.000 2.152 8 Q HA -0.284 3.673 4.340 -0.638 0.000 0.206 8 Q C 2.878 178.309 176.000 -0.948 0.000 0.985 8 Q CA 3.034 58.479 55.803 -0.596 0.000 0.863 8 Q CB -0.059 28.472 28.738 -0.345 0.000 0.904 8 Q HN -0.654 7.519 8.270 -0.162 0.000 0.422 9 I N -1.866 118.476 120.570 -0.379 0.000 2.315 9 I HA -0.430 3.739 4.170 -0.002 0.000 0.248 9 I C 1.333 177.454 176.117 0.007 0.000 1.117 9 I CA 3.095 64.343 61.300 -0.087 0.000 1.404 9 I CB -0.279 37.759 38.000 0.064 0.000 1.071 9 I HN -0.205 7.857 8.210 -0.224 0.013 0.419 10 A N -0.265 122.499 122.820 -0.094 0.000 1.872 10 A HA -0.276 4.023 4.320 -0.035 0.000 0.214 10 A C 1.787 179.344 177.584 -0.046 0.000 1.187 10 A CA 3.051 55.055 52.037 -0.055 0.000 0.614 10 A CB -1.042 17.923 19.000 -0.059 0.000 0.826 10 A HN -0.200 7.744 8.150 -0.137 0.123 0.442 11 E N -0.046 120.074 120.200 -0.133 0.000 2.086 11 E HA -0.357 4.014 4.350 0.035 0.000 0.200 11 E C 2.464 179.201 176.600 0.228 0.000 1.012 11 E CA 3.167 59.557 56.400 -0.017 0.000 0.812 11 E CB 0.063 29.706 29.700 -0.096 0.000 0.743 11 E HN 0.107 8.330 8.360 -0.229 0.000 0.453 12 F N -3.753 116.358 119.950 0.269 0.000 2.293 12 F HA -0.221 4.526 4.527 0.366 0.000 0.300 12 F C 2.229 178.258 175.800 0.383 0.000 1.086 12 F CA 1.429 59.679 58.000 0.418 0.000 1.375 12 F CB -0.945 38.412 39.000 0.595 0.000 1.045 12 F HN -0.431 7.640 8.300 -0.384 -0.001 0.516 13 K N 0.559 121.140 120.400 0.302 0.000 2.057 13 K HA -0.351 3.479 4.320 -0.817 0.000 0.206 13 K C 1.934 178.503 176.600 -0.051 0.000 1.050 13 K CA 3.500 59.619 56.287 -0.279 0.000 0.935 13 K CB -0.323 31.916 32.500 -0.434 0.000 0.715 13 K HN -0.672 7.604 8.250 0.277 0.140 0.439 14 E N -0.637 119.585 120.200 0.037 0.000 2.051 14 E HA -0.294 4.058 4.350 0.002 0.000 0.192 14 E C 2.485 179.147 176.600 0.104 0.000 0.991 14 E CA 2.891 59.318 56.400 0.045 0.000 0.799 14 E CB -0.137 29.592 29.700 0.048 0.000 0.748 14 E HN 0.010 8.405 8.360 0.059 0.000 0.449 15 A N -1.397 121.532 122.820 0.183 0.000 1.969 15 A HA -0.177 4.277 4.320 0.223 0.000 0.218 15 A C 1.755 179.464 177.584 0.209 0.000 1.169 15 A CA 2.629 54.799 52.037 0.223 0.000 0.635 15 A CB -0.580 18.573 19.000 0.256 0.000 0.810 15 A HN -0.507 7.775 8.150 0.220 0.000 0.445 16 F N -1.230 118.715 119.950 -0.008 0.000 2.206 16 F HA -0.301 4.120 4.527 -0.176 0.000 0.298 16 F C 1.886 177.685 175.800 -0.002 0.000 1.090 16 F CA 2.952 60.893 58.000 -0.099 0.000 1.323 16 F CB 0.789 39.708 39.000 -0.136 0.000 1.028 16 F HN -0.174 8.173 8.300 0.277 0.120 0.492 17 S N 0.995 116.775 115.700 0.135 0.000 2.406 17 S HA -0.258 4.253 4.470 0.069 0.000 0.228 17 S C 2.026 176.590 174.600 -0.059 0.000 1.020 17 S CA 3.272 61.494 58.200 0.037 0.000 0.965 17 S CB -0.494 62.706 63.200 0.001 0.000 0.798 17 S HN -0.012 8.379 8.310 0.134 0.000 0.488 18 L N 0.907 122.086 121.223 -0.072 0.000 2.197 18 L HA -0.369 3.778 4.340 -0.322 0.000 0.215 18 L C 0.375 176.803 176.870 -0.737 0.000 1.095 18 L CA 2.743 57.357 54.840 -0.376 0.000 0.764 18 L CB 0.023 41.842 42.059 -0.400 0.000 0.897 18 L HN -0.495 7.750 8.230 0.025 0.000 0.436 19 F N -8.173 111.668 119.950 -0.182 0.000 2.698 19 F HA 0.037 4.483 4.527 -0.134 0.000 0.304 19 F C -1.141 174.527 175.800 -0.220 0.000 1.108 19 F CA -1.110 56.772 58.000 -0.196 0.000 1.263 19 F CB 0.466 39.321 39.000 -0.242 0.000 1.013 19 F HN -0.862 7.467 8.300 0.115 0.040 0.532 20 D N 2.698 123.052 120.400 -0.076 0.000 2.767 20 D HA 0.238 4.993 4.640 -0.057 -0.148 0.241 20 D C 0.366 176.648 176.300 -0.030 0.000 1.187 20 D CA -1.442 52.529 54.000 -0.048 0.000 0.999 20 D CB -1.222 39.586 40.800 0.014 0.000 1.042 20 D HN 0.124 8.246 8.370 -0.096 0.190 0.510 21 K N 1.097 121.478 120.400 -0.032 0.000 2.487 21 K HA 0.040 4.335 4.320 -0.042 0.000 0.192 21 K C 0.364 176.958 176.600 -0.010 0.000 1.027 21 K CA 0.785 57.054 56.287 -0.030 0.000 1.054 21 K CB -0.188 32.293 32.500 -0.032 0.000 0.824 21 K HN -0.462 7.726 8.250 -0.026 0.046 0.510 22 D N -2.821 117.582 120.400 0.004 0.000 2.349 22 D HA 0.124 4.770 4.640 0.010 0.000 0.214 22 D C 0.706 177.019 176.300 0.021 0.000 1.063 22 D CA -0.493 53.517 54.000 0.015 0.000 0.847 22 D CB -0.762 40.053 40.800 0.026 0.000 0.933 22 D HN -0.414 7.871 8.370 0.006 0.088 0.513 23 G N -0.878 107.934 108.800 0.019 0.000 2.280 23 G HA2 -0.390 3.635 3.960 0.020 0.000 0.282 23 G HA3 -0.390 3.578 3.960 0.013 0.000 0.282 23 G C -0.150 174.772 174.900 0.037 0.000 1.000 23 G CA 1.355 46.468 45.100 0.022 0.000 0.751 23 G HN -0.362 7.933 8.290 0.011 0.002 0.515 24 D N 0.649 121.082 120.400 0.055 0.000 2.349 24 D HA -0.020 4.652 4.640 0.053 0.000 0.214 24 D C 0.705 177.067 176.300 0.104 0.000 1.063 24 D CA -1.592 52.449 54.000 0.068 0.000 0.847 24 D CB -0.057 40.783 40.800 0.067 0.000 0.933 24 D HN -0.416 7.977 8.370 0.055 0.010 0.513 25 G N -0.320 108.560 108.800 0.133 0.000 2.176 25 G HA2 -0.425 3.679 3.960 0.221 0.000 0.252 25 G HA3 -0.425 3.617 3.960 0.137 0.000 0.252 25 G C -1.039 174.097 174.900 0.393 0.000 1.024 25 G CA 0.753 45.977 45.100 0.207 0.000 0.755 25 G HN -0.543 7.991 8.290 0.109 -0.178 0.507 26 T N -4.658 110.110 114.554 0.356 0.000 2.865 26 T HA 0.808 5.676 4.350 0.710 -0.092 0.294 26 T C -2.096 172.690 174.700 0.143 0.000 1.119 26 T CA -2.180 60.160 62.100 0.398 0.000 1.007 26 T CB 3.084 72.089 68.868 0.228 0.000 1.225 26 T HN -0.331 8.139 8.240 0.224 -0.095 0.515 27 I N -7.037 113.566 120.570 0.055 0.000 3.095 27 I HA 0.637 4.749 4.170 -0.097 0.000 0.310 27 I C -1.602 174.501 176.117 -0.022 0.000 1.196 27 I CA -2.338 58.884 61.300 -0.130 0.000 0.985 27 I CB 4.020 41.739 38.000 -0.469 0.000 1.250 27 I HN 0.636 8.982 8.210 0.226 0.000 0.446 28 T N -1.339 113.197 114.554 -0.031 0.000 2.847 28 T HA 0.420 4.782 4.350 0.020 0.000 0.279 28 T C 2.251 176.946 174.700 -0.010 0.000 0.984 28 T CA -1.384 60.715 62.100 -0.002 0.000 0.988 28 T CB 1.782 70.650 68.868 -0.001 0.000 1.040 28 T HN -0.169 8.273 8.240 -0.046 -0.230 0.528 29 T N 0.048 114.606 114.554 0.006 0.000 2.915 29 T HA -0.236 4.124 4.350 0.016 0.000 0.269 29 T C 2.043 176.731 174.700 -0.019 0.000 1.071 29 T CA 3.666 65.769 62.100 0.004 0.000 1.132 29 T CB -0.473 68.401 68.868 0.011 0.000 0.878 29 T HN 0.184 8.432 8.240 0.013 0.000 0.479 30 K N 1.831 122.218 120.400 -0.021 0.000 2.280 30 K HA -0.201 4.105 4.320 -0.024 0.000 0.202 30 K C 1.224 177.788 176.600 -0.060 0.000 1.047 30 K CA 2.738 59.008 56.287 -0.028 0.000 0.942 30 K CB -0.353 32.139 32.500 -0.013 0.000 0.739 30 K HN -0.589 7.633 8.250 -0.011 0.021 0.457 31 E N -3.490 116.655 120.200 -0.091 0.000 2.444 31 E HA 0.089 4.313 4.350 -0.210 0.000 0.191 31 E C 0.267 176.696 176.600 -0.284 0.000 1.041 31 E CA -0.516 55.758 56.400 -0.210 0.000 0.883 31 E CB -0.121 29.463 29.700 -0.193 0.000 1.024 31 E HN -0.694 7.478 8.360 -0.069 0.146 0.470 32 L N 1.130 122.269 121.223 -0.140 0.000 2.023 32 L HA -0.180 4.134 4.340 -0.044 0.000 0.205 32 L C 1.123 177.946 176.870 -0.078 0.000 1.073 32 L CA 3.254 58.056 54.840 -0.062 0.000 0.745 32 L CB -0.237 41.830 42.059 0.014 0.000 0.900 32 L HN -0.112 7.864 8.230 -0.092 0.198 0.435 33 G N -4.103 104.648 108.800 -0.082 0.000 2.448 33 G HA2 -0.322 3.610 3.960 -0.046 0.000 0.219 33 G HA3 -0.322 3.603 3.960 -0.058 0.000 0.219 33 G C 0.676 175.506 174.900 -0.117 0.000 1.127 33 G CA 2.556 47.613 45.100 -0.071 0.000 0.766 33 G HN 0.485 8.731 8.290 -0.074 0.000 0.552 34 T N 3.519 117.944 114.554 -0.216 0.000 2.812 34 T HA -0.298 3.962 4.350 -0.151 0.000 0.264 34 T C 1.728 176.175 174.700 -0.422 0.000 1.042 34 T CA 4.554 66.473 62.100 -0.302 0.000 1.140 34 T CB -0.384 68.231 68.868 -0.422 0.000 0.870 34 T HN -0.386 7.595 8.240 -0.229 0.121 0.445 35 V N 2.593 122.166 119.914 -0.568 0.000 2.358 35 V HA -0.413 3.448 4.120 -0.431 0.000 0.246 35 V C 1.449 177.519 176.094 -0.041 0.000 1.047 35 V CA 4.365 66.432 62.300 -0.389 0.000 1.035 35 V CB -0.423 31.170 31.823 -0.383 0.000 0.658 35 V HN -0.556 7.296 8.190 -0.562 0.000 0.452 36 M N -1.608 118.000 119.600 0.015 0.000 2.159 36 M HA -0.488 4.064 4.480 0.121 0.000 0.263 36 M C 2.222 178.538 176.300 0.027 0.000 1.063 36 M CA 4.393 59.728 55.300 0.059 0.000 1.110 36 M CB -0.337 32.274 32.600 0.018 0.000 1.374 36 M HN -0.250 8.024 8.290 -0.027 0.000 0.411 37 R N -2.087 118.410 120.500 -0.005 0.000 2.148 37 R HA -0.175 4.395 4.340 0.015 -0.221 0.227 37 R C 3.213 179.539 176.300 0.044 0.000 1.103 37 R CA 3.216 59.323 56.100 0.012 0.000 0.983 37 R CB -0.135 30.164 30.300 -0.002 0.000 0.874 37 R HN -0.146 8.010 8.270 -0.042 0.089 0.451 38 S N 0.840 116.576 115.700 0.060 0.000 2.402 38 S HA -0.216 4.321 4.470 0.111 0.000 0.229 38 S C 0.563 175.233 174.600 0.116 0.000 1.021 38 S CA 2.951 61.219 58.200 0.113 0.000 0.974 38 S CB -0.449 62.857 63.200 0.176 0.000 0.800 38 S HN -0.553 7.628 8.310 0.025 0.144 0.484 39 L N -0.208 121.087 121.223 0.120 0.000 2.599 39 L HA 0.145 4.580 4.340 0.159 0.000 0.230 39 L C 0.259 177.186 176.870 0.094 0.000 1.141 39 L CA -0.282 54.640 54.840 0.136 0.000 0.877 39 L CB -0.164 41.988 42.059 0.157 0.000 1.009 39 L HN -0.689 7.490 8.230 0.107 0.116 0.447 40 G N -2.289 106.553 108.800 0.069 0.000 2.132 40 G HA2 -0.394 3.592 3.960 0.043 0.000 0.234 40 G HA3 -0.394 3.598 3.960 0.052 0.000 0.234 40 G C -0.538 174.381 174.900 0.032 0.000 0.989 40 G CA -0.330 44.800 45.100 0.048 0.000 0.676 40 G HN -0.387 7.723 8.290 0.068 0.221 0.522 41 Q N -0.021 119.794 119.800 0.025 0.000 2.230 41 Q HA 0.111 4.453 4.340 0.003 0.000 0.253 41 Q C -1.448 174.551 176.000 -0.002 0.000 0.919 41 Q CA -1.342 54.463 55.803 0.004 0.000 0.908 41 Q CB 1.931 30.662 28.738 -0.012 0.000 1.245 41 Q HN -0.274 7.981 8.270 0.035 0.035 0.437 42 N N 2.055 120.750 118.700 -0.008 0.000 2.791 42 N HA 0.315 5.049 4.740 -0.010 0.000 0.265 42 N C -1.998 173.502 175.510 -0.016 0.000 1.580 42 N CA -2.918 50.126 53.050 -0.010 0.000 0.809 42 N CB 1.565 40.050 38.487 -0.005 0.000 1.178 42 N HN 0.231 8.605 8.380 -0.010 0.000 0.499 43 P HA 0.201 4.605 4.420 -0.027 0.000 0.275 43 P C -0.296 176.990 177.300 -0.023 0.000 1.228 43 P CA -0.530 62.554 63.100 -0.027 0.000 0.786 43 P CB 0.716 32.393 31.700 -0.038 0.000 0.927 44 T N -0.123 114.418 114.554 -0.021 0.000 2.748 44 T HA -0.066 4.275 4.350 -0.015 0.000 0.304 44 T C 1.141 175.830 174.700 -0.019 0.000 1.041 44 T CA -0.946 61.144 62.100 -0.017 0.000 1.033 44 T CB 1.237 70.096 68.868 -0.015 0.000 0.995 44 T HN -0.154 8.328 8.240 -0.022 -0.256 0.536 45 E N 0.708 120.899 120.200 -0.016 0.000 2.110 45 E HA -0.351 3.988 4.350 -0.017 0.000 0.193 45 E C 2.277 178.867 176.600 -0.016 0.000 0.988 45 E CA 3.720 60.111 56.400 -0.016 0.000 0.804 45 E CB -0.460 29.233 29.700 -0.012 0.000 0.745 45 E HN 0.553 8.905 8.360 -0.014 0.000 0.458 46 A N -0.853 121.958 122.820 -0.015 0.000 1.930 46 A HA -0.246 4.066 4.320 -0.014 0.000 0.217 46 A C 2.085 179.658 177.584 -0.019 0.000 1.175 46 A CA 3.106 55.134 52.037 -0.015 0.000 0.627 46 A CB -0.756 18.236 19.000 -0.014 0.000 0.815 46 A HN 0.179 8.312 8.150 -0.014 0.008 0.443 47 E N -0.901 119.286 120.200 -0.022 0.000 2.110 47 E HA -0.330 4.003 4.350 -0.028 0.000 0.193 47 E C 2.566 179.147 176.600 -0.031 0.000 0.988 47 E CA 2.909 59.292 56.400 -0.028 0.000 0.804 47 E CB -0.135 29.546 29.700 -0.031 0.000 0.745 47 E HN -0.696 7.651 8.360 -0.021 0.000 0.458 48 L N -1.130 120.076 121.223 -0.028 0.000 2.044 48 L HA -0.384 3.935 4.340 -0.035 0.000 0.205 48 L C 2.081 178.938 176.870 -0.022 0.000 1.075 48 L CA 3.264 58.087 54.840 -0.028 0.000 0.747 48 L CB -0.044 42.000 42.059 -0.025 0.000 0.903 48 L HN -0.304 7.822 8.230 -0.026 0.089 0.435 49 Q N -1.500 118.289 119.800 -0.018 0.000 2.291 49 Q HA -0.389 3.944 4.340 -0.012 0.000 0.206 49 Q C 2.809 178.800 176.000 -0.015 0.000 0.976 49 Q CA 3.247 59.041 55.803 -0.014 0.000 0.875 49 Q CB -0.372 28.358 28.738 -0.012 0.000 0.927 49 Q HN 0.411 8.560 8.270 -0.018 0.110 0.450 50 D N 1.060 121.449 120.400 -0.019 0.000 2.103 50 D HA -0.131 4.500 4.640 -0.016 0.000 0.199 50 D C 2.129 178.416 176.300 -0.023 0.000 0.978 50 D CA 2.973 56.961 54.000 -0.020 0.000 0.829 50 D CB -0.299 40.487 40.800 -0.023 0.000 0.981 50 D HN -0.032 8.187 8.370 -0.021 0.139 0.464 51 M N -0.624 118.958 119.600 -0.030 0.000 2.229 51 M HA -0.358 4.100 4.480 -0.036 0.000 0.264 51 M C 2.293 178.579 176.300 -0.023 0.000 1.063 51 M CA 4.213 59.492 55.300 -0.035 0.000 1.114 51 M CB 0.090 32.659 32.600 -0.052 0.000 1.387 51 M HN -0.837 7.434 8.290 -0.032 0.000 0.420 52 I N -0.051 120.510 120.570 -0.016 0.000 2.226 52 I HA -0.650 3.521 4.170 0.002 0.000 0.245 52 I C 1.550 177.665 176.117 -0.003 0.000 1.100 52 I CA 4.588 65.885 61.300 -0.004 0.000 1.374 52 I CB -0.515 37.484 38.000 -0.002 0.000 1.057 52 I HN 0.232 8.416 8.210 -0.018 0.015 0.413 53 N N -1.180 117.515 118.700 -0.007 0.000 2.205 53 N HA -0.368 4.371 4.740 -0.003 0.000 0.186 53 N C 1.022 176.528 175.510 -0.006 0.000 1.015 53 N CA 3.631 56.678 53.050 -0.006 0.000 0.862 53 N CB 0.229 38.712 38.487 -0.008 0.000 0.986 53 N HN -0.385 7.989 8.380 -0.010 0.000 0.429 54 E N -2.584 117.611 120.200 -0.010 0.000 2.086 54 E HA -0.165 4.180 4.350 -0.009 0.000 0.190 54 E C 2.263 178.859 176.600 -0.006 0.000 0.975 54 E CA 2.194 58.587 56.400 -0.011 0.000 0.813 54 E CB 0.281 29.970 29.700 -0.018 0.000 0.768 54 E HN -0.724 7.513 8.360 -0.013 0.115 0.457 55 V N -1.262 118.649 119.914 -0.005 0.000 2.719 55 V HA -0.286 3.836 4.120 0.002 0.000 0.252 55 V C 0.819 176.921 176.094 0.014 0.000 1.065 55 V CA 2.763 65.066 62.300 0.005 0.000 1.086 55 V CB 0.161 31.990 31.823 0.010 0.000 0.700 55 V HN -0.015 8.170 8.190 -0.008 0.000 0.467 56 D N -1.432 118.975 120.400 0.011 0.000 2.494 56 D HA -0.127 4.525 4.640 0.020 0.000 0.249 56 D C -0.274 176.032 176.300 0.010 0.000 1.223 56 D CA -0.870 53.138 54.000 0.013 0.000 0.865 56 D CB -0.665 40.142 40.800 0.010 0.000 0.974 56 D HN 0.319 8.552 8.370 0.006 0.141 0.491 57 A N -1.115 121.711 122.820 0.009 0.000 2.021 57 A HA -0.147 4.177 4.320 0.005 0.000 0.216 57 A C 1.100 178.690 177.584 0.010 0.000 1.163 57 A CA 2.012 54.053 52.037 0.007 0.000 0.676 57 A CB -0.132 18.871 19.000 0.004 0.000 0.818 57 A HN -0.695 7.298 8.150 0.010 0.163 0.453 58 D N -0.908 119.500 120.400 0.014 0.000 2.317 58 D HA -0.076 4.572 4.640 0.014 0.000 0.211 58 D C 0.980 177.290 176.300 0.016 0.000 0.966 58 D CA 0.064 54.074 54.000 0.017 0.000 0.876 58 D CB 0.247 41.060 40.800 0.023 0.000 0.927 58 D HN -0.490 7.861 8.370 0.016 0.029 0.519 59 G N -1.658 107.152 108.800 0.016 0.000 2.147 59 G HA2 -0.396 3.572 3.960 0.013 0.000 0.244 59 G HA3 -0.396 3.572 3.960 0.013 0.000 0.244 59 G C -0.001 174.910 174.900 0.018 0.000 1.005 59 G CA 0.603 45.712 45.100 0.015 0.000 0.713 59 G HN 0.525 8.665 8.290 0.016 0.159 0.515 60 N N -1.922 116.793 118.700 0.024 0.000 2.280 60 N HA 0.003 4.758 4.740 0.025 0.000 0.192 60 N C 0.970 176.498 175.510 0.030 0.000 1.109 60 N CA -1.601 51.466 53.050 0.028 0.000 0.855 60 N CB -0.246 38.263 38.487 0.035 0.000 0.974 60 N HN -0.269 8.091 8.380 0.025 0.035 0.482 61 G N 0.568 109.384 108.800 0.027 0.000 2.380 61 G HA2 -0.474 3.584 3.960 0.024 0.000 0.298 61 G HA3 -0.474 3.498 3.960 0.021 0.000 0.298 61 G C -1.647 173.274 174.900 0.035 0.000 0.989 61 G CA 1.436 46.552 45.100 0.026 0.000 0.836 61 G HN -0.258 8.116 8.290 0.024 -0.070 0.511 62 T N -5.608 108.976 114.554 0.049 0.000 2.887 62 T HA 0.717 5.191 4.350 0.060 -0.089 0.292 62 T C -1.302 173.460 174.700 0.103 0.000 1.087 62 T CA -2.292 59.850 62.100 0.069 0.000 1.009 62 T CB 3.671 72.582 68.868 0.071 0.000 1.203 62 T HN -0.873 7.358 8.240 0.048 0.038 0.518 63 I N 0.206 120.871 120.570 0.158 0.000 2.656 63 I HA 0.339 4.614 4.170 0.175 0.000 0.292 63 I C -1.935 174.402 176.117 0.367 0.000 1.144 63 I CA -1.015 60.426 61.300 0.234 0.000 1.038 63 I CB 3.859 42.029 38.000 0.284 0.000 1.244 63 I HN 0.763 9.065 8.210 0.154 0.000 0.420 64 D N 3.987 124.557 120.400 0.282 0.000 2.387 64 D HA 0.445 5.323 4.640 0.397 0.000 0.255 64 D C 0.083 176.416 176.300 0.055 0.000 1.081 64 D CA -2.291 51.859 54.000 0.251 0.000 0.994 64 D CB 1.528 42.408 40.800 0.133 0.000 1.127 64 D HN -0.195 8.508 8.370 0.196 -0.216 0.513 65 F N -0.253 119.398 119.950 -0.498 0.000 2.134 65 F HA -0.171 3.579 4.527 -1.296 0.000 0.299 65 F C -1.306 174.372 175.800 -0.204 0.000 1.097 65 F CA 4.748 62.269 58.000 -0.799 0.000 1.264 65 F CB -2.035 36.467 39.000 -0.831 0.000 1.001 65 F HN -0.219 8.014 8.300 -0.111 0.000 0.479 66 P HA -0.333 3.943 4.420 -0.240 0.000 0.214 66 P C 1.830 179.030 177.300 -0.168 0.000 1.163 66 P CA 2.902 65.900 63.100 -0.171 0.000 0.889 66 P CB -0.461 31.212 31.700 -0.045 0.000 0.790 67 E N -2.248 117.907 120.200 -0.075 0.000 2.153 67 E HA -0.338 3.972 4.350 -0.067 0.000 0.194 67 E C 2.320 178.877 176.600 -0.071 0.000 0.988 67 E CA 2.452 58.824 56.400 -0.047 0.000 0.811 67 E CB -0.450 29.262 29.700 0.021 0.000 0.746 67 E HN 0.046 8.764 8.360 -0.034 -0.377 0.466 68 F N 1.064 120.888 119.950 -0.211 0.000 2.186 68 F HA -0.322 4.161 4.527 -0.074 0.000 0.299 68 F C 0.953 176.561 175.800 -0.319 0.000 1.090 68 F CA 3.490 61.373 58.000 -0.195 0.000 1.307 68 F CB 0.320 39.240 39.000 -0.133 0.000 1.019 68 F HN -0.402 7.775 8.300 0.006 0.127 0.489 69 L N -3.758 117.249 121.223 -0.361 0.000 2.275 69 L HA -0.330 3.873 4.340 -0.229 0.000 0.215 69 L C 1.639 178.366 176.870 -0.238 0.000 1.119 69 L CA 3.035 57.692 54.840 -0.306 0.000 0.790 69 L CB -0.750 41.122 42.059 -0.312 0.000 0.919 69 L HN 0.132 7.992 8.230 -0.431 0.112 0.443 70 T N -0.218 114.201 114.554 -0.225 0.000 3.023 70 T HA -0.208 4.061 4.350 -0.134 0.000 0.266 70 T C 1.102 175.671 174.700 -0.217 0.000 1.093 70 T CA 4.159 66.157 62.100 -0.170 0.000 1.129 70 T CB -0.287 68.508 68.868 -0.122 0.000 0.899 70 T HN -0.719 7.224 8.240 -0.223 0.163 0.491 71 M N 1.859 121.257 119.600 -0.337 0.000 2.160 71 M HA -0.297 4.027 4.480 -0.261 0.000 0.264 71 M C 1.382 177.444 176.300 -0.397 0.000 1.073 71 M CA 4.175 59.247 55.300 -0.381 0.000 1.142 71 M CB -0.077 32.196 32.600 -0.546 0.000 1.358 71 M HN -0.550 7.337 8.290 -0.401 0.162 0.422 72 M N -2.346 116.942 119.600 -0.521 0.000 2.229 72 M HA -0.395 3.833 4.480 -0.421 0.000 0.264 72 M C 1.790 177.959 176.300 -0.217 0.000 1.063 72 M CA 3.795 58.830 55.300 -0.440 0.000 1.114 72 M CB -0.417 31.775 32.600 -0.679 0.000 1.387 72 M HN -0.540 7.357 8.290 -0.654 0.000 0.420 73 A N -1.840 120.883 122.820 -0.163 0.000 1.969 73 A HA -0.286 4.014 4.320 -0.035 0.000 0.218 73 A C 1.180 178.716 177.584 -0.081 0.000 1.169 73 A CA 2.654 54.645 52.037 -0.078 0.000 0.635 73 A CB -0.727 18.236 19.000 -0.061 0.000 0.810 73 A HN -0.419 7.593 8.150 -0.204 0.015 0.445 74 R N -3.432 117.002 120.500 -0.111 0.000 2.092 74 R HA -0.223 4.076 4.340 -0.068 0.000 0.231 74 R C 2.731 178.983 176.300 -0.080 0.000 1.119 74 R CA 2.356 58.402 56.100 -0.089 0.000 0.970 74 R CB -0.152 30.087 30.300 -0.103 0.000 0.864 74 R HN -0.593 7.475 8.270 -0.149 0.112 0.440 75 K N -0.835 119.504 120.400 -0.102 0.000 2.005 75 K HA -0.130 4.149 4.320 -0.068 0.000 0.206 75 K C 1.288 177.859 176.600 -0.050 0.000 1.044 75 K CA 2.502 58.740 56.287 -0.081 0.000 0.942 75 K CB 0.675 33.110 32.500 -0.109 0.000 0.727 75 K HN -0.744 7.319 8.250 -0.137 0.105 0.439 76 M N -4.209 115.364 119.600 -0.044 0.000 2.854 76 M HA 0.180 4.661 4.480 0.002 0.000 0.251 76 M C -0.134 176.169 176.300 0.005 0.000 1.301 76 M CA 0.111 55.409 55.300 -0.003 0.000 1.059 76 M CB -1.152 31.466 32.600 0.031 0.000 1.419 76 M HN -0.235 8.013 8.290 -0.070 0.000 0.467 77 K N 1.314 121.709 120.400 -0.007 0.000 2.890 77 K HA -0.042 4.282 4.320 0.007 0.000 0.187 77 K C 1.171 177.774 176.600 0.004 0.000 1.103 77 K CA 1.496 57.782 56.287 -0.001 0.000 1.284 77 K CB 0.585 33.078 32.500 -0.012 0.000 1.754 77 K HN -0.514 7.657 8.250 -0.019 0.067 0.471 78 D N -4.180 116.220 120.400 -0.001 0.000 2.393 78 D HA -0.240 4.404 4.640 0.006 0.000 0.220 78 D C 0.149 176.453 176.300 0.007 0.000 0.974 78 D CA 2.283 56.285 54.000 0.003 0.000 0.931 78 D CB -0.058 40.742 40.800 -0.001 0.000 0.889 78 D HN 0.119 8.485 8.370 -0.006 0.000 0.512 79 T N -0.560 113.997 114.554 0.006 0.000 3.483 79 T HA 0.061 4.619 4.350 0.014 -0.199 0.258 79 T C -0.291 174.419 174.700 0.018 0.000 1.013 79 T CA -1.763 60.343 62.100 0.010 0.000 1.078 79 T CB -0.271 68.598 68.868 0.002 0.000 1.111 79 T HN -0.544 7.577 8.240 0.003 0.121 0.538 80 D N 2.636 123.051 120.400 0.026 0.000 2.341 80 D HA -0.186 4.592 4.640 0.040 -0.114 0.233 80 D C 0.847 177.173 176.300 0.043 0.000 1.270 80 D CA 1.280 55.303 54.000 0.038 0.000 0.883 80 D CB 1.010 41.835 40.800 0.042 0.000 1.207 80 D HN -0.473 8.048 8.370 0.024 -0.136 0.471 81 S N 1.424 117.156 115.700 0.054 0.000 2.496 81 S HA -0.189 4.309 4.470 0.046 0.000 0.224 81 S C 1.343 175.983 174.600 0.067 0.000 0.996 81 S CA 2.641 60.875 58.200 0.057 0.000 0.927 81 S CB 0.316 63.556 63.200 0.067 0.000 0.774 81 S HN 0.347 8.695 8.310 0.062 0.000 0.524 82 E N 1.313 121.556 120.200 0.071 0.000 2.160 82 E HA -0.321 4.092 4.350 0.105 0.000 0.195 82 E C 1.512 178.167 176.600 0.092 0.000 0.991 82 E CA 3.245 59.697 56.400 0.088 0.000 0.810 82 E CB -0.467 29.278 29.700 0.075 0.000 0.742 82 E HN 0.257 9.023 8.360 0.065 -0.366 0.466 83 E N -1.851 118.391 120.200 0.070 0.000 2.338 83 E HA -0.250 4.146 4.350 0.077 0.000 0.197 83 E C 2.111 178.748 176.600 0.062 0.000 1.007 83 E CA 2.409 58.848 56.400 0.066 0.000 0.849 83 E CB -0.293 29.434 29.700 0.046 0.000 0.774 83 E HN -0.376 8.001 8.360 0.059 0.019 0.506 84 E N -0.584 119.650 120.200 0.055 0.000 2.086 84 E HA -0.168 4.198 4.350 0.028 0.000 0.190 84 E C 2.376 178.999 176.600 0.038 0.000 0.975 84 E CA 2.207 58.629 56.400 0.037 0.000 0.813 84 E CB 0.017 29.733 29.700 0.026 0.000 0.768 84 E HN -0.304 7.911 8.360 0.058 0.180 0.457 85 I N 0.301 120.914 120.570 0.072 0.000 2.286 85 I HA -0.432 3.725 4.170 -0.022 0.000 0.245 85 I C 1.437 177.675 176.117 0.203 0.000 1.104 85 I CA 4.186 65.543 61.300 0.094 0.000 1.397 85 I CB 0.027 38.137 38.000 0.185 0.000 1.072 85 I HN -0.500 7.761 8.210 0.085 0.000 0.417 86 R N -0.197 120.446 120.500 0.237 0.000 2.081 86 R HA -0.400 4.208 4.340 0.446 0.000 0.235 86 R C 2.150 178.547 176.300 0.161 0.000 1.131 86 R CA 4.031 60.301 56.100 0.283 0.000 0.960 86 R CB -0.202 30.234 30.300 0.227 0.000 0.856 86 R HN 0.131 8.513 8.270 0.187 0.000 0.436 87 E N -2.003 118.254 120.200 0.096 0.000 2.268 87 E HA -0.217 4.169 4.350 0.060 0.000 0.195 87 E C 1.673 178.284 176.600 0.018 0.000 0.995 87 E CA 2.603 59.035 56.400 0.052 0.000 0.836 87 E CB -0.426 29.296 29.700 0.037 0.000 0.763 87 E HN -0.552 7.865 8.360 0.094 0.000 0.491 88 A N -0.041 122.769 122.820 -0.015 0.000 1.874 88 A HA -0.085 4.229 4.320 -0.010 0.000 0.214 88 A C 2.192 179.729 177.584 -0.078 0.000 1.189 88 A CA 2.772 54.767 52.037 -0.071 0.000 0.615 88 A CB -0.624 18.254 19.000 -0.203 0.000 0.830 88 A HN -0.814 7.174 8.150 0.001 0.162 0.443 89 F N -1.719 118.142 119.950 -0.147 0.000 2.307 89 F HA -0.370 3.990 4.527 -0.279 0.000 0.301 89 F C 1.918 177.471 175.800 -0.413 0.000 1.076 89 F CA 3.927 61.672 58.000 -0.425 0.000 1.383 89 F CB -0.308 38.134 39.000 -0.930 0.000 1.055 89 F HN 0.148 8.400 8.300 -0.080 0.000 0.526 90 R N -0.035 120.419 120.500 -0.077 0.000 2.066 90 R HA -0.356 3.962 4.340 -0.035 0.000 0.232 90 R C 2.543 178.846 176.300 0.004 0.000 1.131 90 R CA 3.786 59.873 56.100 -0.022 0.000 0.955 90 R CB -0.281 30.036 30.300 0.029 0.000 0.851 90 R HN -0.369 7.812 8.270 -0.022 0.075 0.432 91 V N -0.160 119.758 119.914 0.007 0.000 2.660 91 V HA -0.339 3.725 4.120 -0.094 0.000 0.257 91 V C 0.705 176.672 176.094 -0.213 0.000 1.088 91 V CA 3.121 65.370 62.300 -0.085 0.000 1.106 91 V CB -0.222 31.550 31.823 -0.084 0.000 0.686 91 V HN -0.479 7.641 8.190 0.022 0.083 0.481 92 F N -3.716 116.183 119.950 -0.085 0.000 2.749 92 F HA -0.036 4.478 4.527 -0.020 0.000 0.300 92 F C -0.554 175.244 175.800 -0.003 0.000 1.103 92 F CA 0.831 58.806 58.000 -0.042 0.000 1.342 92 F CB 0.921 39.889 39.000 -0.054 0.000 1.098 92 F HN -0.918 7.388 8.300 0.207 0.118 0.586 93 D N 0.649 121.114 120.400 0.107 0.000 2.741 93 D HA 0.136 4.880 4.640 0.174 0.000 0.233 93 D C 0.551 176.897 176.300 0.076 0.000 1.160 93 D CA -2.087 51.987 54.000 0.124 0.000 1.003 93 D CB -2.053 38.833 40.800 0.142 0.000 1.064 93 D HN 0.096 8.304 8.370 0.064 0.200 0.503 94 K N 1.834 122.264 120.400 0.050 0.000 2.360 94 K HA -0.216 4.100 4.320 -0.006 0.000 0.201 94 K C 0.817 177.443 176.600 0.042 0.000 1.046 94 K CA 2.453 58.751 56.287 0.017 0.000 0.945 94 K CB 0.016 32.515 32.500 -0.003 0.000 0.750 94 K HN -0.391 7.844 8.250 0.063 0.052 0.464 95 D N -3.733 116.711 120.400 0.074 0.000 2.340 95 D HA 0.159 4.833 4.640 0.056 0.000 0.217 95 D C -0.320 176.033 176.300 0.090 0.000 1.081 95 D CA -0.358 53.688 54.000 0.077 0.000 0.842 95 D CB -0.355 40.500 40.800 0.092 0.000 0.934 95 D HN -0.561 7.890 8.370 0.096 -0.024 0.511 96 G N -1.357 107.501 108.800 0.096 0.000 2.337 96 G HA2 -0.391 3.749 3.960 0.111 0.000 0.290 96 G HA3 -0.391 3.617 3.960 0.080 0.000 0.290 96 G C -0.093 174.884 174.900 0.128 0.000 1.003 96 G CA 1.261 46.423 45.100 0.102 0.000 0.825 96 G HN -0.131 8.056 8.290 0.090 0.156 0.509 97 N N 0.327 119.127 118.700 0.168 0.000 2.356 97 N HA -0.052 4.790 4.740 0.170 0.000 0.178 97 N C 0.897 176.589 175.510 0.304 0.000 1.075 97 N CA -0.067 53.111 53.050 0.214 0.000 0.889 97 N CB 1.004 39.620 38.487 0.215 0.000 0.999 97 N HN -0.299 8.384 8.380 0.173 -0.199 0.464 98 G N -1.764 107.186 108.800 0.250 0.000 2.157 98 G HA2 -0.369 3.723 3.960 0.219 0.000 0.239 98 G HA3 -0.369 3.532 3.960 -0.099 0.000 0.239 98 G C -1.924 172.821 174.900 -0.258 0.000 0.982 98 G CA 0.302 45.431 45.100 0.049 0.000 0.650 98 G HN -0.023 8.890 8.290 0.256 -0.470 0.527 99 Y N -2.072 118.348 120.300 0.199 0.000 2.492 99 Y HA 0.230 4.873 4.550 0.154 0.000 0.346 99 Y C -1.016 175.003 175.900 0.198 0.000 0.997 99 Y CA -0.903 57.294 58.100 0.163 0.000 1.025 99 Y CB 2.978 41.483 38.460 0.074 0.000 1.263 99 Y HN -0.904 7.560 8.280 0.401 0.057 0.454 100 I N -4.150 116.615 120.570 0.324 0.000 3.191 100 I HA 0.504 4.811 4.170 0.229 0.000 0.313 100 I C -1.942 174.288 176.117 0.188 0.000 1.193 100 I CA -1.960 59.489 61.300 0.249 0.000 0.968 100 I CB 4.306 42.467 38.000 0.267 0.000 1.262 100 I HN -0.070 8.323 8.210 0.305 0.000 0.456 101 S N -0.338 115.450 115.700 0.146 0.000 2.549 101 S HA 0.179 4.709 4.470 0.099 0.000 0.279 101 S C 1.656 176.300 174.600 0.072 0.000 1.321 101 S CA -0.764 57.496 58.200 0.100 0.000 1.054 101 S CB 1.354 64.600 63.200 0.077 0.000 0.899 101 S HN -0.288 8.347 8.310 0.152 -0.235 0.497 102 A N 4.906 127.754 122.820 0.047 0.000 2.009 102 A HA -0.471 3.824 4.320 -0.042 0.000 0.222 102 A C 0.895 178.466 177.584 -0.022 0.000 1.175 102 A CA 3.653 55.687 52.037 -0.006 0.000 0.651 102 A CB -0.645 18.358 19.000 0.005 0.000 0.815 102 A HN 0.396 8.581 8.150 0.058 0.000 0.459 103 A N -2.283 120.542 122.820 0.008 0.000 1.845 103 A HA -0.349 3.967 4.320 -0.006 0.000 0.215 103 A C 2.114 179.709 177.584 0.017 0.000 1.195 103 A CA 3.090 55.129 52.037 0.004 0.000 0.616 103 A CB -0.864 18.139 19.000 0.005 0.000 0.832 103 A HN 0.040 8.177 8.150 0.023 0.027 0.443 104 E N -1.235 118.999 120.200 0.057 0.000 2.267 104 E HA -0.363 4.088 4.350 0.169 0.000 0.197 104 E C 2.550 179.098 176.600 -0.085 0.000 0.998 104 E CA 2.900 59.365 56.400 0.108 0.000 0.830 104 E CB -0.204 29.651 29.700 0.258 0.000 0.751 104 E HN -0.661 7.740 8.360 0.067 0.000 0.491 105 L N 0.012 121.219 121.223 -0.027 0.000 2.068 105 L HA -0.219 4.245 4.340 0.206 0.000 0.204 105 L C 1.005 177.795 176.870 -0.133 0.000 1.076 105 L CA 3.375 58.217 54.840 0.004 0.000 0.753 105 L CB 0.127 42.133 42.059 -0.087 0.000 0.910 105 L HN -0.214 7.857 8.230 0.002 0.161 0.439 106 R N -1.508 118.900 120.500 -0.153 0.000 2.120 106 R HA -0.391 3.841 4.340 -0.180 0.000 0.234 106 R C 2.158 178.385 176.300 -0.122 0.000 1.123 106 R CA 2.963 58.980 56.100 -0.139 0.000 0.975 106 R CB -0.512 29.741 30.300 -0.079 0.000 0.866 106 R HN 0.314 8.402 8.270 -0.122 0.108 0.446 107 H N 0.545 119.471 119.070 -0.240 0.000 2.357 107 H HA -0.110 4.351 4.556 -0.159 0.000 0.301 107 H C 2.264 177.294 175.328 -0.497 0.000 1.082 107 H CA 3.438 59.330 56.048 -0.260 0.000 1.342 107 H CB 0.016 29.686 29.762 -0.153 0.000 1.389 107 H HN 0.294 8.465 8.280 -0.025 0.093 0.511 108 V N -0.238 119.137 119.914 -0.899 0.000 2.380 108 V HA -0.494 2.748 4.120 -1.464 0.000 0.251 108 V C 1.849 177.492 176.094 -0.752 0.000 1.063 108 V CA 4.647 66.193 62.300 -1.258 0.000 1.055 108 V CB -0.478 30.331 31.823 -1.691 0.000 0.657 108 V HN -0.210 7.334 8.190 -0.775 0.181 0.455 109 M N -4.414 114.885 119.600 -0.501 0.000 2.288 109 M HA -0.226 4.087 4.480 -0.279 0.000 0.266 109 M C 1.368 177.534 176.300 -0.223 0.000 1.072 109 M CA 3.888 59.024 55.300 -0.273 0.000 1.132 109 M CB -0.097 32.439 32.600 -0.105 0.000 1.386 109 M HN -0.525 7.407 8.290 -0.436 0.097 0.432 110 T N -0.508 113.890 114.554 -0.260 0.000 2.939 110 T HA -0.189 4.082 4.350 -0.132 0.000 0.254 110 T C 2.168 176.716 174.700 -0.253 0.000 1.041 110 T CA 3.474 65.451 62.100 -0.205 0.000 1.142 110 T CB -0.405 68.366 68.868 -0.162 0.000 0.874 110 T HN -0.799 7.146 8.240 -0.312 0.108 0.452 111 N N 1.926 120.382 118.700 -0.408 0.000 2.289 111 N HA -0.237 4.355 4.740 -0.246 0.000 0.184 111 N C 1.621 177.023 175.510 -0.180 0.000 1.016 111 N CA 2.679 55.545 53.050 -0.307 0.000 0.872 111 N CB -0.041 38.241 38.487 -0.341 0.000 0.973 111 N HN 0.105 8.138 8.380 -0.577 0.000 0.433 112 L N -2.525 118.578 121.223 -0.201 0.000 2.187 112 L HA -0.191 4.080 4.340 -0.115 0.000 0.213 112 L C 0.881 177.697 176.870 -0.090 0.000 1.100 112 L CA 1.172 55.928 54.840 -0.139 0.000 0.765 112 L CB 0.374 42.334 42.059 -0.165 0.000 0.904 112 L HN -0.706 7.332 8.230 -0.272 0.029 0.437 113 G N -3.259 105.486 108.800 -0.091 0.000 2.165 113 G HA2 -0.419 3.508 3.960 -0.054 0.000 0.226 113 G HA3 -0.419 3.514 3.960 -0.044 0.000 0.226 113 G C -0.370 174.507 174.900 -0.038 0.000 1.035 113 G CA -0.507 44.560 45.100 -0.055 0.000 0.744 113 G HN -0.560 7.507 8.290 -0.119 0.152 0.501 114 E N 0.015 120.189 120.200 -0.043 0.000 2.373 114 E HA 0.064 4.409 4.350 -0.007 0.000 0.263 114 E C 1.122 177.719 176.600 -0.006 0.000 1.073 114 E CA -0.723 55.667 56.400 -0.017 0.000 0.894 114 E CB 1.104 30.795 29.700 -0.015 0.000 1.008 114 E HN -0.358 7.961 8.360 -0.067 0.000 0.420 115 K N 2.410 122.816 120.400 0.010 0.000 3.225 115 K HA -0.083 4.242 4.320 0.009 0.000 0.282 115 K C -0.732 175.879 176.600 0.019 0.000 1.060 115 K CA -0.239 56.057 56.287 0.015 0.000 1.186 115 K CB -1.378 31.136 32.500 0.023 0.000 1.214 115 K HN 0.132 8.392 8.250 0.017 0.000 0.428 116 L N -0.880 120.351 121.223 0.015 0.000 2.371 116 L HA 0.235 4.742 4.340 0.033 -0.147 0.272 116 L C 0.215 177.097 176.870 0.020 0.000 1.124 116 L CA -0.679 54.175 54.840 0.024 0.000 0.816 116 L CB 1.030 43.104 42.059 0.025 0.000 1.129 116 L HN -0.472 7.606 8.230 0.004 0.154 0.448 117 T N -2.243 112.328 114.554 0.028 0.000 2.895 117 T HA 0.273 4.635 4.350 0.019 0.000 0.283 117 T C 0.633 175.351 174.700 0.030 0.000 1.014 117 T CA -1.791 60.324 62.100 0.025 0.000 1.037 117 T CB 3.022 71.905 68.868 0.025 0.000 1.006 117 T HN 0.402 8.978 8.240 0.035 -0.315 0.468 118 D N 4.220 124.636 120.400 0.026 0.000 2.221 118 D HA -0.359 4.300 4.640 0.030 0.000 0.204 118 D C 1.769 178.091 176.300 0.037 0.000 0.982 118 D CA 3.650 57.668 54.000 0.030 0.000 0.857 118 D CB -0.362 40.453 40.800 0.025 0.000 0.934 118 D HN 0.634 9.017 8.370 0.021 0.000 0.475 119 E N -1.437 118.784 120.200 0.034 0.000 2.072 119 E HA -0.210 4.296 4.350 0.035 -0.134 0.190 119 E C 2.361 178.987 176.600 0.045 0.000 0.982 119 E CA 2.759 59.180 56.400 0.035 0.000 0.803 119 E CB -0.334 29.383 29.700 0.028 0.000 0.755 119 E HN 0.289 8.632 8.360 0.030 0.035 0.453 120 E N 0.139 120.367 120.200 0.047 0.000 2.077 120 E HA -0.318 4.060 4.350 0.047 0.000 0.193 120 E C 2.570 179.221 176.600 0.086 0.000 0.989 120 E CA 2.853 59.287 56.400 0.057 0.000 0.800 120 E CB -0.105 29.627 29.700 0.055 0.000 0.746 120 E HN -0.711 7.591 8.360 0.042 0.084 0.452 121 V N -0.125 119.849 119.914 0.100 0.000 2.407 121 V HA -0.390 3.871 4.120 0.235 0.000 0.248 121 V C 1.594 177.782 176.094 0.157 0.000 1.055 121 V CA 4.149 66.544 62.300 0.159 0.000 1.049 121 V CB -0.207 31.681 31.823 0.108 0.000 0.662 121 V HN -0.618 7.619 8.190 0.077 0.000 0.455 122 D N -1.588 118.872 120.400 0.100 0.000 2.182 122 D HA -0.316 4.381 4.640 0.095 0.000 0.201 122 D C 2.612 178.962 176.300 0.083 0.000 0.986 122 D CA 3.827 57.879 54.000 0.086 0.000 0.847 122 D CB -0.429 40.405 40.800 0.056 0.000 0.942 122 D HN -0.467 7.865 8.370 0.079 0.085 0.467 123 E N -0.736 119.507 120.200 0.072 0.000 2.076 123 E HA -0.161 4.210 4.350 0.035 0.000 0.190 123 E C 2.114 178.736 176.600 0.037 0.000 0.979 123 E CA 2.199 58.625 56.400 0.044 0.000 0.807 123 E CB -0.138 29.579 29.700 0.029 0.000 0.761 123 E HN -0.707 7.563 8.360 0.073 0.133 0.454 124 M N -0.798 118.842 119.600 0.068 0.000 2.374 124 M HA -0.287 4.112 4.480 -0.136 0.000 0.264 124 M C 2.622 178.938 176.300 0.027 0.000 1.067 124 M CA 3.822 59.108 55.300 -0.023 0.000 1.103 124 M CB 0.006 32.659 32.600 0.088 0.000 1.402 124 M HN -0.442 7.833 8.290 0.109 0.080 0.444 125 I N -1.372 119.348 120.570 0.251 0.000 2.617 125 I HA -0.383 4.087 4.170 0.499 0.000 0.256 125 I C 1.295 177.486 176.117 0.124 0.000 1.167 125 I CA 2.924 64.404 61.300 0.299 0.000 1.469 125 I CB -0.289 37.855 38.000 0.239 0.000 1.098 125 I HN 0.190 8.396 8.210 0.221 0.136 0.436 126 R N -1.133 119.407 120.500 0.067 0.000 2.070 126 R HA -0.386 3.979 4.340 0.041 0.000 0.233 126 R C 2.190 178.493 176.300 0.006 0.000 1.137 126 R CA 3.517 59.637 56.100 0.033 0.000 0.945 126 R CB -0.171 30.141 30.300 0.020 0.000 0.845 126 R HN -0.787 7.419 8.270 0.069 0.105 0.430 127 E N -3.048 117.134 120.200 -0.030 0.000 2.358 127 E HA -0.097 4.232 4.350 -0.035 0.000 0.195 127 E C 0.084 176.641 176.600 -0.072 0.000 1.010 127 E CA 1.223 57.589 56.400 -0.056 0.000 0.856 127 E CB 0.339 29.989 29.700 -0.084 0.000 0.795 127 E HN -0.816 7.520 8.360 -0.040 0.000 0.504 128 A N 0.442 123.214 122.820 -0.080 0.000 3.015 128 A HA 0.104 4.375 4.320 -0.081 0.000 0.293 128 A C -1.514 176.107 177.584 0.062 0.000 1.572 128 A CA -1.547 50.462 52.037 -0.047 0.000 1.274 128 A CB -0.747 18.214 19.000 -0.065 0.000 1.156 128 A HN -0.732 7.240 8.150 -0.066 0.138 0.562 129 D N 3.990 124.410 120.400 0.034 0.000 3.033 129 D HA -0.345 4.321 4.640 0.043 0.000 0.279 129 D C -0.078 176.267 176.300 0.075 0.000 1.500 129 D CA 1.079 55.106 54.000 0.046 0.000 1.355 129 D CB -1.768 39.049 40.800 0.028 0.000 1.182 129 D HN -0.263 8.073 8.370 0.005 0.037 0.593 130 I N -0.987 119.642 120.570 0.098 0.000 3.564 130 I HA -0.254 3.991 4.170 0.125 0.000 0.294 130 I C -1.230 174.932 176.117 0.074 0.000 1.289 130 I CA 0.910 62.276 61.300 0.111 0.000 1.325 130 I CB 0.251 38.333 38.000 0.136 0.000 1.039 130 I HN -0.114 8.151 8.210 0.099 0.005 0.474 131 D N -1.712 118.723 120.400 0.058 0.000 2.607 131 D HA 0.014 4.678 4.640 0.041 0.000 0.253 131 D C 1.627 177.947 176.300 0.034 0.000 1.171 131 D CA -0.955 53.069 54.000 0.042 0.000 1.084 131 D CB 2.078 42.898 40.800 0.034 0.000 1.203 131 D HN -0.843 7.454 8.370 0.058 0.108 0.629 132 G N 0.029 108.843 108.800 0.024 0.000 2.451 132 G HA2 -0.298 3.670 3.960 0.013 0.000 0.253 132 G HA3 -0.298 3.673 3.960 0.017 0.000 0.253 132 G C -0.491 174.417 174.900 0.013 0.000 1.033 132 G CA 1.670 46.780 45.100 0.017 0.000 0.633 132 G HN 0.366 8.669 8.290 0.023 0.000 0.537 133 D N 0.605 121.017 120.400 0.020 0.000 3.000 133 D HA 0.115 4.757 4.640 0.002 0.000 0.190 133 D C 0.429 176.740 176.300 0.019 0.000 1.503 133 D CA 0.387 54.394 54.000 0.012 0.000 1.496 133 D CB 1.980 42.786 40.800 0.011 0.000 1.163 133 D HN 0.059 8.272 8.370 0.029 0.175 0.231 134 G N -1.782 107.038 108.800 0.034 0.000 3.465 134 G HA2 -0.171 3.812 3.960 0.039 0.000 0.219 134 G HA3 -0.171 3.807 3.960 0.030 0.000 0.219 134 G C -1.958 172.978 174.900 0.059 0.000 0.984 134 G CA 0.160 45.283 45.100 0.039 0.000 0.864 134 G HN 0.127 8.443 8.290 0.044 0.000 0.485 135 Q N -0.035 119.809 119.800 0.073 0.000 2.387 135 Q HA 0.533 5.033 4.340 0.122 -0.087 0.273 135 Q C -1.418 174.695 176.000 0.189 0.000 1.089 135 Q CA -1.189 54.690 55.803 0.128 0.000 0.824 135 Q CB 3.798 32.616 28.738 0.132 0.000 1.367 135 Q HN -0.497 7.806 8.270 0.054 0.000 0.443 136 V N -0.243 119.808 119.914 0.228 0.000 2.925 136 V HA 0.246 4.536 4.120 0.282 0.000 0.311 136 V C -1.173 175.001 176.094 0.134 0.000 1.104 136 V CA -2.214 60.222 62.300 0.227 0.000 0.954 136 V CB 3.722 35.642 31.823 0.163 0.000 1.022 136 V HN 0.299 8.609 8.190 0.199 0.000 0.427 137 N N 1.697 120.344 118.700 -0.088 0.000 2.347 137 N HA 0.046 4.507 4.740 -0.679 -0.129 0.253 137 N C -0.037 175.225 175.510 -0.413 0.000 1.274 137 N CA -0.001 52.685 53.050 -0.606 0.000 0.941 137 N CB 1.813 39.721 38.487 -0.965 0.000 1.200 137 N HN 0.255 8.654 8.380 0.033 0.000 0.514 138 Y N -3.134 116.904 120.300 -0.436 0.000 2.524 138 Y HA 0.121 4.317 4.550 -0.589 0.000 0.270 138 Y C 1.402 177.063 175.900 -0.398 0.000 1.094 138 Y CA 0.281 57.970 58.100 -0.684 0.000 1.276 138 Y CB -0.297 37.225 38.460 -1.562 0.000 1.130 138 Y HN 0.347 7.374 8.280 -2.087 0.000 0.536 139 E N 1.570 121.478 120.200 -0.487 0.000 2.197 139 E HA -0.519 3.776 4.350 -0.092 0.000 0.205 139 E C 2.164 178.684 176.600 -0.133 0.000 1.029 139 E CA 3.581 59.848 56.400 -0.222 0.000 0.828 139 E CB -0.561 28.980 29.700 -0.265 0.000 0.737 139 E HN 0.138 8.033 8.360 -0.963 -0.112 0.464 140 E N -2.278 117.831 120.200 -0.151 0.000 2.072 140 E HA -0.235 4.046 4.350 -0.115 0.000 0.190 140 E C 2.532 179.058 176.600 -0.123 0.000 0.982 140 E CA 2.597 58.922 56.400 -0.125 0.000 0.803 140 E CB -0.391 29.230 29.700 -0.133 0.000 0.755 140 E HN -0.573 7.786 8.360 -0.205 -0.122 0.453 141 F N -0.214 119.652 119.950 -0.140 0.000 2.407 141 F HA -0.149 4.356 4.527 -0.036 0.000 0.299 141 F C 2.104 177.894 175.800 -0.017 0.000 1.097 141 F CA 3.210 61.161 58.000 -0.082 0.000 1.422 141 F CB 0.009 38.934 39.000 -0.124 0.000 1.067 141 F HN -0.742 7.515 8.300 0.060 0.080 0.539 142 V N 0.443 120.431 119.914 0.124 0.000 2.323 142 V HA -0.529 3.780 4.120 0.315 0.000 0.244 142 V C 1.647 177.811 176.094 0.116 0.000 1.041 142 V CA 4.316 66.728 62.300 0.185 0.000 1.025 142 V CB -0.467 31.456 31.823 0.167 0.000 0.656 142 V HN 0.643 8.617 8.190 0.026 0.232 0.451 143 Q N -1.420 118.408 119.800 0.046 0.000 2.226 143 Q HA -0.282 4.078 4.340 0.035 0.000 0.204 143 Q C 2.824 178.828 176.000 0.007 0.000 0.975 143 Q CA 2.745 58.559 55.803 0.018 0.000 0.866 143 Q CB -0.043 28.684 28.738 -0.018 0.000 0.915 143 Q HN -0.722 7.560 8.270 0.019 0.000 0.440 144 M N -0.322 119.270 119.600 -0.013 0.000 2.156 144 M HA -0.301 4.150 4.480 -0.049 0.000 0.264 144 M C 2.428 178.752 176.300 0.040 0.000 1.067 144 M CA 3.941 59.220 55.300 -0.035 0.000 1.131 144 M CB 0.170 32.676 32.600 -0.156 0.000 1.368 144 M HN -0.668 7.485 8.290 -0.018 0.126 0.416 145 M N -3.481 116.184 119.600 0.109 0.000 2.374 145 M HA -0.244 4.305 4.480 0.116 0.000 0.264 145 M C 1.567 177.921 176.300 0.090 0.000 1.067 145 M CA 2.918 58.293 55.300 0.125 0.000 1.103 145 M CB -0.353 32.355 32.600 0.180 0.000 1.402 145 M HN -0.474 7.900 8.290 0.141 0.000 0.444 146 T N -3.157 111.445 114.554 0.079 0.000 2.706 146 T HA -0.122 4.274 4.350 0.077 0.000 0.255 146 T C 0.702 175.429 174.700 0.045 0.000 1.048 146 T CA 1.234 63.374 62.100 0.067 0.000 1.153 146 T CB 1.053 69.959 68.868 0.063 0.000 0.865 146 T HN -0.596 7.564 8.240 0.080 0.127 0.414 147 A N 1.440 124.275 122.820 0.024 0.000 2.528 147 A HA 0.014 4.338 4.320 0.005 0.000 0.306 147 A C -1.846 175.730 177.584 -0.012 0.000 1.042 147 A CA -0.048 51.990 52.037 0.002 0.000 0.950 147 A CB 1.449 20.441 19.000 -0.013 0.000 1.374 147 A HN -0.374 7.790 8.150 0.023 0.000 0.387 148 K N 0.000 120.389 120.400 -0.019 0.000 2.780 148 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 148 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 148 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 148 K HN 0.000 8.242 8.250 -0.013 0.000 0.543