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 2hym_6_B DATA FIRST_RESID 1 DATA SEQUENCE cDLPQTHSLG SRRTLMLLAQ MRKISLFScL KDRHDFGFPQ EEFGNQFQKA DATA SEQUENCE ETIPVLHEMI QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEAcVI DATA SEQUENCE QGVGVTETPL MKEDSILAVR KYFQRITLYL KEKKYSPcAW EVVRAEIMRS DATA SEQUENCE FSLSTNLQES LRSKE 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 c HA 0.000 4.567 4.570 -0.004 0.000 0.325 1 c C 0.000 174.090 174.090 0.000 0.000 1.270 1 c CA 0.000 56.328 56.329 -0.002 0.000 1.963 1 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 2 D N 3.371 123.769 120.400 -0.002 0.000 2.458 2 D HA 0.376 5.018 4.640 0.004 0.000 0.258 2 D C -1.226 175.077 176.300 0.005 0.000 1.134 2 D CA 0.097 54.096 54.000 -0.001 0.000 0.915 2 D CB -0.446 40.344 40.800 -0.016 0.000 1.028 2 D HN 0.303 8.671 8.370 -0.003 0.000 0.508 3 L N 2.342 123.571 121.223 0.009 0.000 2.034 3 L HA 0.206 4.551 4.340 0.008 0.000 0.203 3 L C -1.365 175.514 176.870 0.015 0.000 1.074 3 L CA 0.630 55.477 54.840 0.010 0.000 0.748 3 L CB -1.675 40.389 42.059 0.009 0.000 0.905 3 L HN 0.304 8.540 8.230 0.010 0.000 0.439 4 P HA 0.091 4.525 4.420 0.023 0.000 0.282 4 P C -1.025 176.295 177.300 0.034 0.000 1.274 4 P CA -0.552 62.564 63.100 0.027 0.000 0.770 4 P CB -0.183 31.536 31.700 0.032 0.000 0.867 5 Q N 5.042 124.861 119.800 0.031 0.000 3.159 5 Q HA -0.024 4.331 4.340 0.026 0.000 0.280 5 Q C -0.134 175.898 176.000 0.054 0.000 1.403 5 Q CA -0.124 55.699 55.803 0.033 0.000 0.957 5 Q CB -1.820 26.934 28.738 0.026 0.000 1.729 5 Q HN 0.469 8.755 8.270 0.027 0.000 0.551 6 T N 1.306 115.911 114.554 0.086 0.000 2.706 6 T HA -0.172 4.227 4.350 0.083 0.000 0.255 6 T C 0.263 175.074 174.700 0.185 0.000 1.048 6 T CA 1.585 63.760 62.100 0.124 0.000 1.153 6 T CB 0.735 69.696 68.868 0.156 0.000 0.865 6 T HN -0.065 8.169 8.240 0.086 0.058 0.414 7 H N -0.405 118.673 119.070 0.013 0.000 2.974 7 H HA 0.252 4.817 4.556 0.015 0.000 0.366 7 H C -1.787 173.552 175.328 0.017 0.000 1.155 7 H CA -0.342 55.715 56.048 0.014 0.000 1.186 7 H CB 1.902 31.671 29.762 0.012 0.000 1.799 7 H HN -0.137 8.299 8.280 0.261 0.000 0.541 8 S N 0.882 116.523 115.700 -0.099 0.000 2.387 8 S HA 0.239 4.543 4.470 -0.276 0.000 0.211 8 S C -0.665 173.907 174.600 -0.046 0.000 1.055 8 S CA 0.023 58.138 58.200 -0.142 0.000 1.133 8 S CB 0.839 63.993 63.200 -0.076 0.000 1.235 8 S HN 0.283 8.608 8.310 0.024 0.000 0.425 9 L N 2.574 123.771 121.223 -0.044 0.000 2.616 9 L HA 0.093 4.443 4.340 0.017 0.000 0.229 9 L C 0.924 177.794 176.870 -0.000 0.000 1.110 9 L CA 0.162 55.005 54.840 0.005 0.000 0.884 9 L CB 0.233 42.312 42.059 0.033 0.000 1.115 9 L HN 0.150 8.321 8.230 -0.098 0.000 0.481 10 G N 1.061 109.851 108.800 -0.016 0.000 2.480 10 G HA2 -0.375 3.579 3.960 -0.011 0.000 0.216 10 G HA3 -0.375 3.621 3.960 -0.011 -0.042 0.216 10 G C 0.876 175.792 174.900 0.027 0.000 1.200 10 G CA 2.441 47.538 45.100 -0.005 0.000 0.782 10 G HN 0.278 8.492 8.290 -0.045 0.048 0.554 11 S N 1.506 117.250 115.700 0.073 0.000 2.370 11 S HA -0.270 4.386 4.470 0.309 0.000 0.226 11 S C 2.489 177.182 174.600 0.154 0.000 1.033 11 S CA 3.423 61.747 58.200 0.206 0.000 1.011 11 S CB -0.459 62.855 63.200 0.190 0.000 0.852 11 S HN -0.036 8.302 8.310 0.046 0.000 0.457 12 R N 1.148 121.691 120.500 0.073 0.000 2.115 12 R HA -0.270 4.098 4.340 0.047 0.000 0.230 12 R C 2.186 178.471 176.300 -0.025 0.000 1.111 12 R CA 3.255 59.373 56.100 0.030 0.000 0.976 12 R CB -0.420 29.896 30.300 0.028 0.000 0.870 12 R HN 0.015 8.311 8.270 0.060 0.010 0.445 13 R N 0.033 120.517 120.500 -0.027 0.000 2.075 13 R HA -0.168 4.147 4.340 -0.040 0.000 0.232 13 R C 1.751 177.996 176.300 -0.093 0.000 1.126 13 R CA 2.648 58.720 56.100 -0.047 0.000 0.963 13 R CB -0.730 29.552 30.300 -0.030 0.000 0.858 13 R HN 0.065 8.206 8.270 -0.006 0.126 0.435 14 T N 3.081 117.546 114.554 -0.150 0.000 2.746 14 T HA -0.410 3.845 4.350 -0.159 0.000 0.267 14 T C 2.175 176.655 174.700 -0.365 0.000 1.039 14 T CA 4.580 66.513 62.100 -0.279 0.000 1.142 14 T CB -0.406 68.177 68.868 -0.475 0.000 0.866 14 T HN -0.311 7.867 8.240 -0.103 0.000 0.444 15 L N 0.722 121.683 121.223 -0.437 0.000 2.046 15 L HA -0.353 3.690 4.340 -0.496 0.000 0.208 15 L C 1.731 178.480 176.870 -0.202 0.000 1.077 15 L CA 2.968 57.598 54.840 -0.351 0.000 0.747 15 L CB -0.143 41.818 42.059 -0.164 0.000 0.896 15 L HN -0.418 7.603 8.230 -0.348 0.000 0.432 16 M N -0.438 119.078 119.600 -0.140 0.000 2.117 16 M HA -0.492 3.931 4.480 -0.094 0.000 0.262 16 M C 1.901 178.120 176.300 -0.134 0.000 1.065 16 M CA 3.808 59.045 55.300 -0.106 0.000 1.114 16 M CB 0.049 32.608 32.600 -0.069 0.000 1.361 16 M HN -0.402 7.734 8.290 -0.128 0.077 0.408 17 L N -1.607 119.535 121.223 -0.134 0.000 2.083 17 L HA -0.326 3.923 4.340 -0.152 0.000 0.209 17 L C 2.587 179.239 176.870 -0.362 0.000 1.083 17 L CA 2.813 57.551 54.840 -0.170 0.000 0.752 17 L CB -0.552 41.507 42.059 0.000 0.000 0.899 17 L HN 0.020 8.184 8.230 -0.111 0.000 0.433 18 L N -2.507 118.477 121.223 -0.400 0.000 2.083 18 L HA -0.425 3.427 4.340 -0.814 0.000 0.209 18 L C 2.076 178.731 176.870 -0.358 0.000 1.083 18 L CA 3.118 57.649 54.840 -0.516 0.000 0.752 18 L CB -0.483 41.347 42.059 -0.381 0.000 0.899 18 L HN -0.431 7.538 8.230 -0.286 0.090 0.433 19 A N -2.519 120.164 122.820 -0.229 0.000 1.968 19 A HA -0.283 3.964 4.320 -0.121 0.000 0.217 19 A C 1.628 179.132 177.584 -0.135 0.000 1.169 19 A CA 2.426 54.377 52.037 -0.143 0.000 0.638 19 A CB -0.332 18.612 19.000 -0.093 0.000 0.812 19 A HN -0.593 7.322 8.150 -0.213 0.107 0.446 20 Q N -2.638 117.066 119.800 -0.160 0.000 2.172 20 Q HA -0.274 4.016 4.340 -0.083 0.000 0.200 20 Q C 2.243 178.157 176.000 -0.144 0.000 0.964 20 Q CA 2.436 58.163 55.803 -0.126 0.000 0.855 20 Q CB 0.295 28.962 28.738 -0.118 0.000 0.918 20 Q HN -0.376 7.690 8.270 -0.185 0.093 0.444 21 M N -4.222 115.218 119.600 -0.266 0.000 2.492 21 M HA -0.125 4.262 4.480 -0.155 0.000 0.262 21 M C -0.199 176.010 176.300 -0.151 0.000 1.090 21 M CA 1.870 56.992 55.300 -0.297 0.000 1.110 21 M CB 0.578 32.764 32.600 -0.691 0.000 1.407 21 M HN -0.571 7.512 8.290 -0.346 0.000 0.470 22 R N -0.499 119.914 120.500 -0.145 0.000 2.502 22 R HA -0.270 4.168 4.340 0.163 0.000 0.292 22 R C -0.680 175.708 176.300 0.146 0.000 0.998 22 R CA 1.243 57.374 56.100 0.053 0.000 1.056 22 R CB 0.603 30.913 30.300 0.016 0.000 0.939 22 R HN -0.847 7.143 8.270 -0.205 0.157 0.411 23 K N 6.098 126.653 120.400 0.257 0.000 2.315 23 K HA -0.031 4.364 4.320 0.124 0.000 0.215 23 K C 0.594 177.268 176.600 0.123 0.000 1.047 23 K CA 1.065 57.452 56.287 0.167 0.000 1.020 23 K CB 0.362 32.955 32.500 0.155 0.000 1.211 23 K HN 0.326 8.817 8.250 0.401 0.000 0.462 24 I N -4.337 116.309 120.570 0.128 0.000 3.432 24 I HA 0.131 4.350 4.170 0.082 0.000 0.291 24 I C -0.475 175.713 176.117 0.118 0.000 1.127 24 I CA -0.760 60.602 61.300 0.103 0.000 0.962 24 I CB 1.220 39.274 38.000 0.089 0.000 1.550 24 I HN -0.250 8.048 8.210 0.147 0.000 0.736 25 S N -0.573 115.192 115.700 0.108 0.000 2.454 25 S HA 0.331 5.008 4.470 0.131 -0.128 0.306 25 S C 0.617 175.301 174.600 0.141 0.000 1.100 25 S CA -1.404 56.874 58.200 0.129 0.000 1.087 25 S CB 1.448 64.732 63.200 0.139 0.000 1.019 25 S HN -0.139 8.225 8.310 0.089 0.000 0.480 26 L N 6.653 127.971 121.223 0.158 0.000 2.187 26 L HA -0.198 4.224 4.340 0.137 0.000 0.213 26 L C 0.663 177.648 176.870 0.193 0.000 1.100 26 L CA 2.131 57.064 54.840 0.155 0.000 0.765 26 L CB 0.009 42.153 42.059 0.142 0.000 0.904 26 L HN 0.172 8.674 8.230 0.152 -0.181 0.437 27 F N -3.605 116.366 119.950 0.035 0.000 2.546 27 F HA -0.217 4.321 4.527 0.018 0.000 0.298 27 F C -0.358 175.455 175.800 0.022 0.000 1.120 27 F CA 0.962 58.976 58.000 0.023 0.000 1.456 27 F CB -0.264 38.748 39.000 0.020 0.000 1.088 27 F HN 0.356 8.816 8.300 0.311 0.027 0.572 28 S N -1.954 113.739 115.700 -0.011 0.000 2.574 28 S HA 0.085 4.406 4.470 -0.248 0.000 0.242 28 S C -0.395 174.180 174.600 -0.042 0.000 0.982 28 S CA 0.164 58.300 58.200 -0.107 0.000 0.977 28 S CB 0.531 63.699 63.200 -0.054 0.000 0.814 28 S HN -0.372 7.799 8.310 0.097 0.197 0.464 29 c N 1.796 120.396 118.600 -0.000 0.000 3.169 29 c HA 0.222 4.796 4.570 0.006 0.000 0.232 29 c C -0.534 173.564 174.090 0.013 0.000 1.316 29 c CA -0.732 55.609 56.329 0.020 0.000 1.545 29 c CB -1.758 40.789 42.510 0.062 0.000 1.785 29 c HN -0.348 7.719 8.230 0.024 0.177 0.454 30 L N 4.938 126.150 121.223 -0.018 0.000 2.480 30 L HA 0.026 4.364 4.340 -0.003 0.000 0.243 30 L C -0.357 176.504 176.870 -0.015 0.000 1.315 30 L CA 1.011 55.840 54.840 -0.018 0.000 1.231 30 L CB -1.986 40.048 42.059 -0.040 0.000 1.444 30 L HN 0.342 8.548 8.230 -0.040 0.000 0.409 31 K N 0.607 121.005 120.400 -0.003 0.000 2.963 31 K HA 0.046 4.357 4.320 -0.014 0.000 0.194 31 K C -0.384 176.226 176.600 0.017 0.000 2.210 31 K CA 0.929 57.215 56.287 -0.002 0.000 1.462 31 K CB 1.052 33.551 32.500 -0.000 0.000 2.492 31 K HN -0.467 7.724 8.250 0.008 0.064 0.563 32 D N 2.037 122.466 120.400 0.048 0.000 3.057 32 D HA 0.117 4.837 4.640 0.134 0.000 0.246 32 D C -1.302 175.078 176.300 0.133 0.000 1.238 32 D CA 0.278 54.346 54.000 0.114 0.000 0.949 32 D CB -1.449 39.421 40.800 0.116 0.000 1.086 32 D HN 0.158 8.553 8.370 0.041 0.000 0.487 33 R N -0.408 120.109 120.500 0.028 0.000 2.393 33 R HA 0.148 4.488 4.340 0.000 0.000 0.310 33 R C -1.378 174.789 176.300 -0.222 0.000 0.968 33 R CA -0.122 55.945 56.100 -0.057 0.000 0.867 33 R CB 1.183 31.433 30.300 -0.082 0.000 1.124 33 R HN -0.667 7.525 8.270 -0.015 0.069 0.450 34 H N 2.700 121.604 119.070 -0.277 0.000 2.888 34 H HA 0.164 4.471 4.556 -0.415 0.000 0.280 34 H C -1.637 173.235 175.328 -0.761 0.000 1.431 34 H CA -0.413 55.306 56.048 -0.548 0.000 1.573 34 H CB 2.178 31.481 29.762 -0.766 0.000 1.924 34 H HN 0.324 8.508 8.280 -0.160 0.000 0.645 35 D N 0.414 120.572 120.400 -0.403 0.000 2.362 35 D HA -0.089 4.436 4.640 -0.191 0.000 0.242 35 D C -1.437 174.583 176.300 -0.466 0.000 1.132 35 D CA -0.005 53.818 54.000 -0.296 0.000 0.907 35 D CB 0.476 41.206 40.800 -0.117 0.000 1.195 35 D HN -0.318 7.864 8.370 -0.313 0.000 0.429 36 F N 0.042 120.017 119.950 0.043 0.000 2.531 36 F HA 0.112 4.677 4.527 0.063 0.000 0.273 36 F C 0.577 176.458 175.800 0.135 0.000 0.960 36 F CA 0.620 58.681 58.000 0.103 0.000 1.207 36 F CB 2.402 41.497 39.000 0.158 0.000 1.012 36 F HN 0.205 9.022 8.300 0.195 -0.400 0.738 37 G N 0.958 109.954 108.800 0.326 0.000 2.738 37 G HA2 -0.410 3.636 3.960 0.143 0.000 0.262 37 G HA3 -0.410 3.619 3.960 0.116 0.000 0.262 37 G C -1.203 173.745 174.900 0.081 0.000 1.032 37 G CA -0.087 45.115 45.100 0.170 0.000 1.278 37 G HN -0.403 8.716 8.290 0.371 -0.607 0.537 38 F N 4.293 124.106 119.950 -0.228 0.000 2.623 38 F HA -0.063 3.612 4.527 -1.421 0.000 0.383 38 F C -1.521 174.053 175.800 -0.376 0.000 1.077 38 F CA -2.017 55.545 58.000 -0.730 0.000 1.268 38 F CB 1.304 39.853 39.000 -0.751 0.000 1.053 38 F HN -0.617 7.896 8.300 0.158 -0.118 0.571 39 P HA -0.119 4.250 4.420 -0.348 -0.158 0.263 39 P C -0.695 176.207 177.300 -0.663 0.000 1.345 39 P CA 0.119 62.810 63.100 -0.682 0.000 1.119 39 P CB -0.433 30.951 31.700 -0.527 0.000 1.363 40 Q N 4.358 124.015 119.800 -0.238 0.000 2.425 40 Q HA -0.205 4.208 4.340 0.121 0.000 0.204 40 Q C 0.910 176.973 176.000 0.106 0.000 0.933 40 Q CA 1.867 57.693 55.803 0.038 0.000 0.939 40 Q CB -0.019 28.782 28.738 0.104 0.000 1.044 40 Q HN 0.050 8.220 8.270 -0.167 0.000 0.513 41 E N -3.386 116.831 120.200 0.028 0.000 2.204 41 E HA -0.212 4.181 4.350 0.072 0.000 0.195 41 E C 0.670 177.333 176.600 0.105 0.000 0.990 41 E CA 2.510 58.944 56.400 0.057 0.000 0.821 41 E CB -0.925 28.786 29.700 0.019 0.000 0.750 41 E HN 0.279 8.550 8.360 -0.048 0.060 0.477 42 E N -2.268 117.989 120.200 0.095 0.000 2.437 42 E HA 0.153 4.611 4.350 0.179 0.000 0.195 42 E C -1.534 174.973 176.600 -0.155 0.000 1.029 42 E CA -1.136 55.289 56.400 0.042 0.000 0.948 42 E CB -0.115 29.537 29.700 -0.081 0.000 1.082 42 E HN -0.495 7.873 8.360 0.067 0.032 0.456 43 F N -2.722 117.238 119.950 0.017 0.000 2.244 43 F HA 0.247 4.724 4.527 -0.084 0.000 0.272 43 F C 0.777 176.664 175.800 0.144 0.000 0.882 43 F CA 1.283 59.303 58.000 0.032 0.000 1.101 43 F CB 2.724 41.761 39.000 0.062 0.000 1.097 43 F HN -0.313 7.972 8.300 0.285 0.186 0.762 44 G N -2.339 106.648 108.800 0.312 0.000 2.598 44 G HA2 -0.222 3.855 3.960 0.195 0.000 0.215 44 G HA3 -0.222 3.994 3.960 0.161 -0.159 0.215 44 G C -1.100 173.898 174.900 0.163 0.000 1.131 44 G CA 0.752 45.973 45.100 0.202 0.000 0.785 44 G HN 0.138 8.508 8.290 0.313 0.108 0.539 45 N N -0.870 117.945 118.700 0.191 0.000 2.295 45 N HA 0.176 4.965 4.740 0.083 0.000 0.293 45 N C -0.964 174.617 175.510 0.118 0.000 1.040 45 N CA -0.616 52.508 53.050 0.124 0.000 0.840 45 N CB 2.203 40.743 38.487 0.087 0.000 1.468 45 N HN -0.737 7.731 8.380 0.249 0.061 0.478 46 Q N -3.434 116.341 119.800 -0.042 0.000 2.324 46 Q HA -0.356 3.839 4.340 -0.241 0.000 0.200 46 Q C -1.351 174.294 176.000 -0.592 0.000 0.645 46 Q CA 1.856 57.474 55.803 -0.307 0.000 1.377 46 Q CB -1.053 27.438 28.738 -0.412 0.000 1.486 46 Q HN 0.586 8.844 8.270 -0.021 0.000 0.796 47 F N -1.391 118.534 119.950 -0.042 0.000 2.659 47 F HA 0.191 4.679 4.527 -0.064 0.000 0.342 47 F C -1.696 174.092 175.800 -0.019 0.000 1.168 47 F CA -0.372 57.591 58.000 -0.061 0.000 1.003 47 F CB 1.242 40.157 39.000 -0.143 0.000 1.267 47 F HN -0.404 7.892 8.300 0.133 0.084 0.463 48 Q N 1.748 121.615 119.800 0.111 0.000 2.340 48 Q HA 0.014 4.420 4.340 0.110 0.000 0.173 48 Q C -0.560 175.473 176.000 0.055 0.000 0.692 48 Q CA 0.956 56.810 55.803 0.084 0.000 0.904 48 Q CB 2.656 31.428 28.738 0.056 0.000 1.228 48 Q HN 0.135 8.439 8.270 0.057 0.000 0.387 49 K N 1.666 122.082 120.400 0.027 0.000 2.155 49 K HA -0.102 4.230 4.320 0.019 0.000 0.240 49 K C -0.713 175.899 176.600 0.020 0.000 1.193 49 K CA -1.203 55.093 56.287 0.015 0.000 1.104 49 K CB -1.873 30.626 32.500 -0.003 0.000 1.558 49 K HN -0.032 8.224 8.250 0.010 0.000 0.313 50 A N 2.319 125.159 122.820 0.033 0.000 4.029 50 A HA -0.366 3.973 4.320 0.032 0.000 0.268 50 A C 1.562 179.177 177.584 0.051 0.000 0.943 50 A CA 2.280 54.336 52.037 0.032 0.000 1.137 50 A CB -1.911 17.098 19.000 0.015 0.000 1.074 50 A HN 0.335 8.466 8.150 0.038 0.042 0.854 51 E N -2.629 117.617 120.200 0.077 0.000 2.160 51 E HA -0.297 4.115 4.350 0.104 0.000 0.195 51 E C 1.862 178.605 176.600 0.238 0.000 0.991 51 E CA 2.552 59.044 56.400 0.153 0.000 0.810 51 E CB -0.482 29.286 29.700 0.112 0.000 0.742 51 E HN 0.615 8.872 8.360 0.056 0.137 0.466 52 T N -1.804 112.843 114.554 0.154 0.000 3.148 52 T HA -0.097 4.115 4.350 -0.231 0.000 0.253 52 T C 1.231 175.926 174.700 -0.009 0.000 1.134 52 T CA 0.245 62.332 62.100 -0.021 0.000 1.051 52 T CB -0.740 68.142 68.868 0.024 0.000 0.959 52 T HN -0.121 8.179 8.240 0.145 0.026 0.525 53 I N 2.632 123.219 120.570 0.028 0.000 2.142 53 I HA -0.307 3.886 4.170 0.037 0.000 0.240 53 I C -1.252 174.882 176.117 0.029 0.000 1.078 53 I CA 6.241 67.558 61.300 0.028 0.000 1.343 53 I CB -2.251 35.760 38.000 0.018 0.000 1.046 53 I HN -0.071 7.965 8.210 0.045 0.201 0.405 54 P HA -0.111 4.300 4.420 -0.014 0.000 0.217 54 P C 1.375 178.689 177.300 0.023 0.000 1.150 54 P CA 3.160 66.259 63.100 -0.001 0.000 0.832 54 P CB -0.383 31.305 31.700 -0.020 0.000 0.787 55 V N -1.305 118.580 119.914 -0.049 0.000 2.358 55 V HA -0.393 3.697 4.120 -0.050 0.000 0.246 55 V C 2.263 178.408 176.094 0.085 0.000 1.047 55 V CA 4.246 66.498 62.300 -0.080 0.000 1.035 55 V CB -0.403 31.160 31.823 -0.434 0.000 0.658 55 V HN -0.601 7.522 8.190 -0.084 0.016 0.452 56 L N -1.288 120.000 121.223 0.108 0.000 2.083 56 L HA -0.446 4.003 4.340 0.180 0.000 0.209 56 L C 1.635 178.542 176.870 0.061 0.000 1.083 56 L CA 3.331 58.243 54.840 0.120 0.000 0.752 56 L CB -0.776 41.323 42.059 0.067 0.000 0.899 56 L HN 0.099 8.359 8.230 0.050 0.000 0.433 57 H N 0.551 119.609 119.070 -0.021 0.000 2.319 57 H HA -0.444 4.073 4.556 -0.066 0.000 0.299 57 H C 2.266 177.560 175.328 -0.056 0.000 1.092 57 H CA 4.708 60.725 56.048 -0.051 0.000 1.302 57 H CB 0.364 30.094 29.762 -0.053 0.000 1.373 57 H HN 0.111 8.397 8.280 0.163 0.092 0.497 58 E N -1.800 118.447 120.200 0.079 0.000 2.208 58 E HA -0.251 4.086 4.350 -0.023 0.000 0.193 58 E C 2.136 178.710 176.600 -0.045 0.000 0.988 58 E CA 2.216 58.625 56.400 0.015 0.000 0.828 58 E CB -0.630 29.106 29.700 0.060 0.000 0.763 58 E HN -0.484 7.966 8.360 0.150 0.000 0.478 59 M N 1.389 120.995 119.600 0.010 0.000 2.132 59 M HA -0.366 4.108 4.480 -0.010 0.000 0.263 59 M C 1.526 177.771 176.300 -0.091 0.000 1.065 59 M CA 4.327 59.634 55.300 0.012 0.000 1.122 59 M CB 0.086 32.772 32.600 0.144 0.000 1.365 59 M HN -0.060 8.152 8.290 0.059 0.113 0.411 60 I N -0.916 119.601 120.570 -0.088 0.000 2.394 60 I HA -0.536 3.640 4.170 0.011 0.000 0.251 60 I C 1.865 177.902 176.117 -0.135 0.000 1.136 60 I CA 3.619 64.865 61.300 -0.091 0.000 1.425 60 I CB -0.658 37.257 38.000 -0.142 0.000 1.079 60 I HN 0.437 8.492 8.210 -0.086 0.104 0.425 61 Q N -0.766 118.905 119.800 -0.214 0.000 2.124 61 Q HA -0.342 3.876 4.340 -0.203 0.000 0.202 61 Q C 2.966 178.922 176.000 -0.072 0.000 0.977 61 Q CA 3.320 59.018 55.803 -0.174 0.000 0.850 61 Q CB -0.880 27.745 28.738 -0.188 0.000 0.901 61 Q HN -0.303 7.709 8.270 -0.238 0.115 0.429 62 Q N -0.559 119.116 119.800 -0.208 0.000 2.083 62 Q HA -0.203 4.017 4.340 -0.199 0.000 0.198 62 Q C 2.657 178.523 176.000 -0.224 0.000 0.969 62 Q CA 2.435 58.012 55.803 -0.377 0.000 0.838 62 Q CB -0.234 27.935 28.738 -0.949 0.000 0.900 62 Q HN -0.590 7.425 8.270 -0.242 0.109 0.436 63 I N 0.424 120.934 120.570 -0.099 0.000 2.163 63 I HA -0.565 4.032 4.170 0.710 0.000 0.243 63 I C 1.802 178.206 176.117 0.479 0.000 1.085 63 I CA 3.841 65.368 61.300 0.379 0.000 1.347 63 I CB -0.205 37.999 38.000 0.341 0.000 1.044 63 I HN -0.332 7.686 8.210 -0.199 0.073 0.408 64 F N -0.023 120.002 119.950 0.126 0.000 2.069 64 F HA -0.499 4.170 4.527 0.236 0.000 0.298 64 F C 2.017 177.958 175.800 0.235 0.000 1.113 64 F CA 4.043 62.133 58.000 0.150 0.000 1.214 64 F CB 0.131 39.099 39.000 -0.053 0.000 0.978 64 F HN 0.530 8.872 8.300 0.257 0.112 0.474 65 N N -0.522 118.303 118.700 0.208 0.000 2.244 65 N HA -0.284 4.456 4.740 0.001 0.000 0.183 65 N C 1.924 177.523 175.510 0.148 0.000 1.016 65 N CA 2.852 55.966 53.050 0.106 0.000 0.866 65 N CB -0.150 38.409 38.487 0.121 0.000 0.980 65 N HN -0.424 8.119 8.380 0.271 0.000 0.430 66 L N -0.728 120.662 121.223 0.278 0.000 2.395 66 L HA -0.104 4.386 4.340 0.250 0.000 0.218 66 L C 1.027 178.077 176.870 0.300 0.000 1.130 66 L CA 2.590 57.629 54.840 0.331 0.000 0.826 66 L CB -0.073 42.283 42.059 0.495 0.000 0.941 66 L HN 0.098 8.405 8.230 0.306 0.107 0.451 67 F N -1.799 118.321 119.950 0.283 0.000 2.602 67 F HA -0.027 4.732 4.527 0.387 0.000 0.284 67 F C 1.035 176.999 175.800 0.273 0.000 1.111 67 F CA 2.744 60.949 58.000 0.341 0.000 1.405 67 F CB 0.842 40.108 39.000 0.445 0.000 1.121 67 F HN -0.191 8.283 8.300 0.560 0.162 0.603 68 S N -1.660 114.145 115.700 0.175 0.000 2.561 68 S HA -0.023 4.405 4.470 -0.070 0.000 0.225 68 S C 0.049 174.611 174.600 -0.064 0.000 0.977 68 S CA 1.457 59.555 58.200 -0.171 0.000 0.926 68 S CB 0.201 62.935 63.200 -0.777 0.000 0.769 68 S HN 0.037 8.285 8.310 0.071 0.105 0.533 69 T N 2.945 117.513 114.554 0.025 0.000 2.916 69 T HA -0.084 4.261 4.350 -0.009 0.000 0.303 69 T C 0.992 175.682 174.700 -0.017 0.000 1.025 69 T CA 0.128 62.235 62.100 0.011 0.000 1.142 69 T CB 0.495 69.396 68.868 0.055 0.000 0.947 69 T HN -0.782 7.439 8.240 0.086 0.071 0.544 70 K N 4.359 124.733 120.400 -0.043 0.000 2.113 70 K HA -0.468 3.825 4.320 -0.045 0.000 0.208 70 K C 1.189 177.709 176.600 -0.134 0.000 1.047 70 K CA 4.468 60.715 56.287 -0.067 0.000 0.928 70 K CB -0.258 32.206 32.500 -0.059 0.000 0.716 70 K HN 0.470 8.699 8.250 -0.034 0.000 0.446 71 D N -1.462 118.817 120.400 -0.202 0.000 2.097 71 D HA -0.191 4.214 4.640 -0.391 0.000 0.195 71 D C 2.039 178.138 176.300 -0.335 0.000 0.989 71 D CA 3.239 57.001 54.000 -0.397 0.000 0.827 71 D CB -0.647 39.641 40.800 -0.853 0.000 0.966 71 D HN 0.286 8.543 8.370 -0.156 0.020 0.456 72 S N 0.791 116.358 115.700 -0.222 0.000 2.371 72 S HA -0.207 3.548 4.470 -1.191 0.000 0.224 72 S C 2.183 176.569 174.600 -0.356 0.000 1.029 72 S CA 3.022 60.940 58.200 -0.471 0.000 0.978 72 S CB -0.022 63.107 63.200 -0.119 0.000 0.833 72 S HN -0.611 7.564 8.310 -0.098 0.076 0.466 73 S N 2.082 117.725 115.700 -0.096 0.000 2.419 73 S HA -0.268 4.266 4.470 0.106 0.000 0.233 73 S C 0.388 174.927 174.600 -0.102 0.000 1.016 73 S CA 3.112 61.316 58.200 0.006 0.000 0.974 73 S CB -0.403 62.846 63.200 0.082 0.000 0.786 73 S HN 0.261 8.536 8.310 -0.058 0.000 0.492 74 A N -1.434 121.268 122.820 -0.196 0.000 2.021 74 A HA -0.069 4.173 4.320 -0.130 0.000 0.216 74 A C 0.977 178.376 177.584 -0.308 0.000 1.163 74 A CA 1.401 53.320 52.037 -0.197 0.000 0.676 74 A CB -0.181 18.717 19.000 -0.171 0.000 0.818 74 A HN -0.433 7.458 8.150 -0.221 0.127 0.453 75 A N -0.143 122.332 122.820 -0.575 0.000 1.843 75 A HA -0.062 3.885 4.320 -0.623 0.000 0.213 75 A C 0.571 177.680 177.584 -0.792 0.000 1.202 75 A CA 1.542 53.024 52.037 -0.925 0.000 0.607 75 A CB 0.632 18.436 19.000 -1.992 0.000 0.847 75 A HN -0.602 7.031 8.150 -0.622 0.144 0.445 76 W N -3.653 117.358 121.300 -0.481 0.000 1.916 76 W HA -0.065 4.420 4.660 -0.292 0.000 0.403 76 W C -0.941 175.455 176.519 -0.205 0.000 1.711 76 W CA -1.472 55.681 57.345 -0.319 0.000 1.879 76 W CB 0.694 29.974 29.460 -0.300 0.000 1.359 76 W HN -0.238 7.420 8.180 -0.869 0.000 0.718 77 D N -0.076 120.401 120.400 0.128 0.000 2.295 77 D HA 0.087 4.735 4.640 0.013 0.000 0.248 77 D C 0.814 177.125 176.300 0.018 0.000 1.154 77 D CA 0.500 54.520 54.000 0.034 0.000 0.857 77 D CB 0.710 41.519 40.800 0.014 0.000 1.117 77 D HN 0.033 8.512 8.370 0.181 0.000 0.468 78 E N 5.672 125.884 120.200 0.021 0.000 2.118 78 E HA -0.430 3.953 4.350 0.055 0.000 0.195 78 E C 1.166 177.777 176.600 0.018 0.000 0.992 78 E CA 3.511 59.934 56.400 0.039 0.000 0.804 78 E CB -1.168 28.566 29.700 0.057 0.000 0.741 78 E HN 0.591 8.959 8.360 0.014 0.000 0.458 79 T N 0.344 114.902 114.554 0.007 0.000 2.867 79 T HA -0.243 4.117 4.350 0.017 0.000 0.268 79 T C 1.791 176.476 174.700 -0.025 0.000 1.057 79 T CA 3.396 65.496 62.100 0.001 0.000 1.136 79 T CB -0.655 68.214 68.868 0.000 0.000 0.874 79 T HN 0.114 8.345 8.240 0.007 0.013 0.466 80 L N 0.620 121.813 121.223 -0.051 0.000 2.095 80 L HA -0.225 4.072 4.340 -0.072 0.000 0.204 80 L C 1.744 178.525 176.870 -0.149 0.000 1.080 80 L CA 2.309 57.094 54.840 -0.092 0.000 0.759 80 L CB -0.273 41.719 42.059 -0.112 0.000 0.914 80 L HN -0.590 7.498 8.230 -0.038 0.119 0.439 81 L N -0.644 120.461 121.223 -0.197 0.000 2.131 81 L HA -0.389 3.699 4.340 -0.420 0.000 0.210 81 L C 1.968 178.493 176.870 -0.574 0.000 1.092 81 L CA 3.029 57.610 54.840 -0.433 0.000 0.759 81 L CB -0.453 41.365 42.059 -0.401 0.000 0.903 81 L HN 0.565 8.611 8.230 -0.126 0.108 0.435 82 D N -0.436 119.852 120.400 -0.186 0.000 2.116 82 D HA -0.388 4.391 4.640 0.232 0.000 0.193 82 D C 2.027 178.350 176.300 0.038 0.000 0.998 82 D CA 3.953 57.973 54.000 0.033 0.000 0.836 82 D CB -0.201 40.644 40.800 0.075 0.000 0.951 82 D HN 0.094 8.380 8.370 -0.105 0.021 0.449 83 K N -1.524 118.873 120.400 -0.004 0.000 2.097 83 K HA -0.237 4.106 4.320 0.038 0.000 0.205 83 K C 2.338 178.959 176.600 0.035 0.000 1.050 83 K CA 2.139 58.438 56.287 0.020 0.000 0.938 83 K CB -0.711 31.790 32.500 0.001 0.000 0.718 83 K HN -0.764 7.468 8.250 -0.031 0.000 0.442 84 F N 2.226 122.044 119.950 -0.220 0.000 2.102 84 F HA -0.394 4.001 4.527 -0.221 0.000 0.298 84 F C 1.896 177.666 175.800 -0.051 0.000 1.105 84 F CA 3.934 61.780 58.000 -0.256 0.000 1.239 84 F CB -0.141 38.582 39.000 -0.461 0.000 0.991 84 F HN -0.529 7.675 8.300 -0.003 0.095 0.474 85 Y N -3.247 117.158 120.300 0.175 0.000 2.165 85 Y HA -0.457 4.332 4.550 0.397 0.000 0.286 85 Y C 2.761 178.807 175.900 0.244 0.000 1.155 85 Y CA 2.290 60.571 58.100 0.301 0.000 1.164 85 Y CB -1.283 37.393 38.460 0.360 0.000 0.978 85 Y HN 0.720 8.753 8.280 -0.231 0.109 0.513 86 T N 1.243 115.966 114.554 0.282 0.000 2.821 86 T HA -0.393 4.069 4.350 0.186 0.000 0.267 86 T C 2.183 176.936 174.700 0.089 0.000 1.046 86 T CA 4.809 67.008 62.100 0.165 0.000 1.139 86 T CB -0.453 68.474 68.868 0.099 0.000 0.871 86 T HN -0.190 8.198 8.240 0.246 0.000 0.454 87 E N 2.447 122.650 120.200 0.005 0.000 2.107 87 E HA -0.198 4.135 4.350 -0.028 0.000 0.191 87 E C 2.168 178.696 176.600 -0.120 0.000 0.982 87 E CA 2.741 59.099 56.400 -0.069 0.000 0.809 87 E CB -0.445 29.181 29.700 -0.123 0.000 0.756 87 E HN 0.094 8.268 8.360 0.001 0.187 0.459 88 L N -0.354 120.750 121.223 -0.198 0.000 2.042 88 L HA -0.417 3.760 4.340 -0.271 0.000 0.210 88 L C 2.325 179.076 176.870 -0.198 0.000 1.076 88 L CA 3.657 58.356 54.840 -0.235 0.000 0.749 88 L CB -0.238 41.703 42.059 -0.196 0.000 0.893 88 L HN 0.537 8.529 8.230 -0.214 0.109 0.432 89 Y N -2.296 117.903 120.300 -0.169 0.000 2.293 89 Y HA -0.456 3.932 4.550 -0.270 0.000 0.291 89 Y C 2.112 177.945 175.900 -0.111 0.000 1.137 89 Y CA 4.273 62.259 58.100 -0.190 0.000 1.202 89 Y CB -0.294 38.064 38.460 -0.170 0.000 0.990 89 Y HN -0.100 8.259 8.280 0.132 0.000 0.537 90 Q N -0.588 119.252 119.800 0.066 0.000 2.050 90 Q HA -0.360 4.011 4.340 0.051 0.000 0.202 90 Q C 2.519 178.520 176.000 0.002 0.000 0.980 90 Q CA 3.196 59.018 55.803 0.032 0.000 0.840 90 Q CB -0.817 27.930 28.738 0.015 0.000 0.898 90 Q HN -0.232 7.961 8.270 0.063 0.115 0.424 91 Q N -0.360 119.423 119.800 -0.029 0.000 2.079 91 Q HA -0.234 4.103 4.340 -0.006 0.000 0.200 91 Q C 2.783 178.766 176.000 -0.028 0.000 0.974 91 Q CA 2.548 58.336 55.803 -0.024 0.000 0.840 91 Q CB -0.384 28.343 28.738 -0.019 0.000 0.898 91 Q HN -0.003 8.238 8.270 -0.048 0.000 0.430 92 L N 0.347 121.508 121.223 -0.103 0.000 1.989 92 L HA -0.521 3.748 4.340 -0.119 0.000 0.211 92 L C 2.068 178.985 176.870 0.078 0.000 1.071 92 L CA 3.878 58.643 54.840 -0.125 0.000 0.749 92 L CB -0.627 41.180 42.059 -0.419 0.000 0.890 92 L HN 0.611 8.577 8.230 -0.150 0.174 0.431 93 N N -1.517 117.211 118.700 0.047 0.000 2.120 93 N HA -0.310 4.483 4.740 0.088 0.000 0.188 93 N C 2.327 177.865 175.510 0.048 0.000 1.024 93 N CA 3.357 56.448 53.050 0.070 0.000 0.852 93 N CB -0.576 37.953 38.487 0.070 0.000 1.003 93 N HN 0.182 8.460 8.380 0.017 0.112 0.424 94 D N 0.792 121.212 120.400 0.034 0.000 2.117 94 D HA -0.167 4.481 4.640 0.012 0.000 0.198 94 D C 2.402 178.716 176.300 0.023 0.000 0.982 94 D CA 2.902 56.913 54.000 0.018 0.000 0.828 94 D CB 0.159 40.961 40.800 0.004 0.000 0.967 94 D HN -0.338 7.962 8.370 0.029 0.087 0.464 95 L N -2.146 119.108 121.223 0.051 0.000 2.027 95 L HA -0.310 4.047 4.340 0.028 0.000 0.206 95 L C 2.394 179.270 176.870 0.010 0.000 1.074 95 L CA 2.887 57.761 54.840 0.056 0.000 0.745 95 L CB 0.137 42.265 42.059 0.115 0.000 0.898 95 L HN 0.045 8.313 8.230 0.063 0.000 0.433 96 E N -2.201 118.005 120.200 0.009 0.000 2.268 96 E HA -0.337 3.825 4.350 -0.313 0.000 0.195 96 E C 1.586 178.132 176.600 -0.091 0.000 0.995 96 E CA 2.594 58.886 56.400 -0.181 0.000 0.836 96 E CB -0.781 28.769 29.700 -0.251 0.000 0.763 96 E HN 0.340 8.788 8.360 0.146 0.000 0.491 97 A N -0.539 122.262 122.820 -0.032 0.000 1.908 97 A HA -0.262 4.044 4.320 -0.022 0.000 0.218 97 A C 1.916 179.483 177.584 -0.029 0.000 1.181 97 A CA 3.090 55.114 52.037 -0.022 0.000 0.627 97 A CB -0.988 18.009 19.000 -0.005 0.000 0.818 97 A HN -0.219 7.785 8.150 -0.006 0.141 0.445 98 c N -3.218 115.365 118.600 -0.029 0.000 2.432 98 c HA -0.249 4.310 4.570 -0.018 0.000 0.280 98 c C 1.660 175.727 174.090 -0.038 0.000 1.353 98 c CA 3.359 59.672 56.329 -0.026 0.000 1.766 98 c CB -1.763 40.737 42.510 -0.017 0.000 1.924 98 c HN -0.418 7.791 8.230 -0.025 0.006 0.509 99 V N -1.656 118.219 119.914 -0.064 0.000 2.591 99 V HA -0.242 3.843 4.120 -0.059 0.000 0.249 99 V C 1.088 177.145 176.094 -0.062 0.000 1.053 99 V CA 2.898 65.152 62.300 -0.076 0.000 1.068 99 V CB 0.051 31.794 31.823 -0.133 0.000 0.689 99 V HN -0.920 7.073 8.190 -0.077 0.151 0.462 100 I N -2.288 118.247 120.570 -0.058 0.000 2.202 100 I HA -0.377 3.767 4.170 -0.043 0.000 0.242 100 I C 0.942 177.042 176.117 -0.028 0.000 1.091 100 I CA 2.308 63.584 61.300 -0.041 0.000 1.368 100 I CB 0.006 37.986 38.000 -0.034 0.000 1.058 100 I HN -0.402 7.676 8.210 -0.064 0.093 0.410 101 Q N -1.309 118.477 119.800 -0.024 0.000 2.443 101 Q HA 0.031 4.363 4.340 -0.014 0.000 0.232 101 Q C 1.452 177.441 176.000 -0.018 0.000 1.026 101 Q CA 0.636 56.429 55.803 -0.017 0.000 0.924 101 Q CB 0.547 29.278 28.738 -0.013 0.000 1.256 101 Q HN -0.273 7.981 8.270 -0.027 0.000 0.519 102 G N 0.655 109.447 108.800 -0.013 0.000 3.452 102 G HA2 -0.047 3.904 3.960 -0.015 0.000 0.258 102 G HA3 -0.047 3.906 3.960 -0.011 0.000 0.258 102 G C -1.068 173.825 174.900 -0.012 0.000 1.305 102 G CA -0.348 44.744 45.100 -0.013 0.000 1.514 102 G HN 0.327 8.611 8.290 -0.011 0.000 0.593 103 V N 0.712 120.618 119.914 -0.013 0.000 2.904 103 V HA 0.015 4.130 4.120 -0.009 0.000 0.305 103 V C 0.963 177.050 176.094 -0.012 0.000 1.067 103 V CA -0.670 61.623 62.300 -0.011 0.000 1.044 103 V CB 1.421 33.239 31.823 -0.010 0.000 1.050 103 V HN -0.781 7.283 8.190 -0.015 0.117 0.475 104 G N 2.065 110.859 108.800 -0.010 0.000 2.661 104 G HA2 -0.000 3.952 3.960 -0.013 0.000 0.292 104 G HA3 -0.000 3.953 3.960 -0.012 0.000 0.292 104 G C -0.719 174.175 174.900 -0.009 0.000 0.781 104 G CA 0.847 45.941 45.100 -0.012 0.000 1.860 104 G HN 0.168 8.452 8.290 -0.009 0.000 0.512 105 V N 3.194 123.102 119.914 -0.010 0.000 3.141 105 V HA 0.184 4.306 4.120 0.003 0.000 0.225 105 V C -0.129 175.962 176.094 -0.005 0.000 1.352 105 V CA 0.214 62.510 62.300 -0.006 0.000 1.316 105 V CB 2.428 34.242 31.823 -0.016 0.000 1.126 105 V HN -0.416 7.748 8.190 -0.014 0.017 0.493 106 T N 2.202 116.748 114.554 -0.013 0.000 3.477 106 T HA 0.110 4.456 4.350 -0.006 0.000 0.347 106 T C -0.868 173.826 174.700 -0.011 0.000 1.567 106 T CA 1.331 63.423 62.100 -0.012 0.000 1.169 106 T CB -1.215 67.641 68.868 -0.020 0.000 1.196 106 T HN -0.012 8.218 8.240 -0.017 0.000 0.768 107 E N 3.112 123.307 120.200 -0.009 0.000 2.767 107 E HA 0.108 4.451 4.350 -0.013 0.000 0.192 107 E C -0.854 175.735 176.600 -0.018 0.000 0.938 107 E CA 0.143 56.534 56.400 -0.014 0.000 1.312 107 E CB 0.786 30.475 29.700 -0.018 0.000 1.072 107 E HN 0.221 8.578 8.360 -0.005 0.000 0.511 108 T N 1.542 116.090 114.554 -0.010 0.000 2.874 108 T HA 0.322 4.649 4.350 -0.038 0.000 0.281 108 T C -1.123 173.574 174.700 -0.004 0.000 0.994 108 T CA -2.656 59.436 62.100 -0.014 0.000 1.015 108 T CB -0.421 68.455 68.868 0.013 0.000 1.028 108 T HN -0.292 7.948 8.240 0.001 0.000 0.523 109 P HA 0.165 4.583 4.420 -0.004 0.000 0.318 109 P C 0.931 178.240 177.300 0.015 0.000 1.309 109 P CA -0.933 62.166 63.100 -0.002 0.000 0.736 109 P CB 0.716 32.409 31.700 -0.011 0.000 1.440 110 L N -2.135 119.097 121.223 0.014 0.000 2.261 110 L HA -0.326 4.026 4.340 0.019 0.000 0.216 110 L C 2.158 179.049 176.870 0.036 0.000 1.114 110 L CA 2.783 57.635 54.840 0.021 0.000 0.777 110 L CB -0.761 41.307 42.059 0.015 0.000 0.910 110 L HN 0.059 8.294 8.230 0.008 0.000 0.440 111 M N -3.109 116.520 119.600 0.049 0.000 2.346 111 M HA -0.305 4.370 4.480 0.070 -0.153 0.263 111 M C 0.975 177.359 176.300 0.139 0.000 1.064 111 M CA 2.780 58.133 55.300 0.090 0.000 1.083 111 M CB -0.729 31.929 32.600 0.097 0.000 1.399 111 M HN -0.240 8.023 8.290 0.034 0.048 0.435 112 K N -2.094 118.380 120.400 0.122 0.000 2.148 112 K HA -0.210 4.232 4.320 0.203 0.000 0.204 112 K C 2.232 178.842 176.600 0.017 0.000 1.050 112 K CA 2.616 58.971 56.287 0.114 0.000 0.942 112 K CB -0.540 32.016 32.500 0.094 0.000 0.724 112 K HN -0.137 8.121 8.250 0.086 0.044 0.446 113 E N -0.232 119.980 120.200 0.021 0.000 2.230 113 E HA -0.109 4.241 4.350 0.000 0.000 0.192 113 E C 1.796 178.398 176.600 0.003 0.000 0.987 113 E CA 1.904 58.308 56.400 0.008 0.000 0.841 113 E CB -0.283 29.425 29.700 0.015 0.000 0.783 113 E HN -0.453 7.806 8.360 0.034 0.121 0.481 114 D N 0.313 120.719 120.400 0.010 0.000 2.117 114 D HA -0.288 4.361 4.640 0.015 0.000 0.197 114 D C 2.506 178.795 176.300 -0.020 0.000 0.987 114 D CA 4.163 58.169 54.000 0.009 0.000 0.829 114 D CB -0.128 40.688 40.800 0.026 0.000 0.961 114 D HN -0.504 7.754 8.370 0.025 0.127 0.460 115 S N -0.413 115.237 115.700 -0.084 0.000 2.368 115 S HA -0.350 4.039 4.470 -0.135 0.000 0.225 115 S C 1.732 176.294 174.600 -0.063 0.000 1.030 115 S CA 4.086 62.176 58.200 -0.182 0.000 0.999 115 S CB -0.137 62.721 63.200 -0.569 0.000 0.844 115 S HN -0.627 7.638 8.310 -0.075 0.000 0.459 116 I N 2.694 123.235 120.570 -0.049 0.000 2.179 116 I HA -0.430 3.781 4.170 0.068 0.000 0.242 116 I C 1.906 178.063 176.117 0.066 0.000 1.088 116 I CA 3.939 65.255 61.300 0.028 0.000 1.357 116 I CB -0.163 37.844 38.000 0.012 0.000 1.051 116 I HN -0.961 7.200 8.210 -0.081 0.000 0.409 117 L N -1.517 119.733 121.223 0.044 0.000 2.131 117 L HA -0.424 3.954 4.340 0.063 0.000 0.210 117 L C 1.970 178.889 176.870 0.081 0.000 1.092 117 L CA 3.075 57.950 54.840 0.057 0.000 0.759 117 L CB -0.838 41.244 42.059 0.039 0.000 0.903 117 L HN 0.287 8.530 8.230 0.022 0.000 0.435 118 A N -0.492 122.367 122.820 0.066 0.000 1.933 118 A HA -0.291 4.066 4.320 0.061 0.000 0.218 118 A C 2.119 179.789 177.584 0.143 0.000 1.175 118 A CA 3.310 55.385 52.037 0.062 0.000 0.628 118 A CB -0.966 18.030 19.000 -0.006 0.000 0.814 118 A HN 0.080 8.150 8.150 0.040 0.105 0.444 119 V N -0.943 119.103 119.914 0.220 0.000 2.358 119 V HA -0.517 3.917 4.120 0.525 0.000 0.246 119 V C 2.071 178.472 176.094 0.511 0.000 1.047 119 V CA 4.463 67.036 62.300 0.456 0.000 1.035 119 V CB -0.526 31.591 31.823 0.490 0.000 0.658 119 V HN -0.337 7.863 8.190 0.176 0.096 0.452 120 R N -0.628 120.036 120.500 0.272 0.000 2.073 120 R HA -0.456 3.991 4.340 0.178 0.000 0.234 120 R C 2.449 178.877 176.300 0.215 0.000 1.134 120 R CA 4.073 60.292 56.100 0.198 0.000 0.952 120 R CB -0.286 30.075 30.300 0.102 0.000 0.850 120 R HN 0.077 8.397 8.270 0.200 0.070 0.433 121 K N -0.763 119.744 120.400 0.178 0.000 2.097 121 K HA -0.272 4.105 4.320 0.096 0.000 0.205 121 K C 2.156 178.841 176.600 0.142 0.000 1.050 121 K CA 2.259 58.624 56.287 0.130 0.000 0.938 121 K CB -0.444 32.116 32.500 0.100 0.000 0.718 121 K HN 0.072 8.316 8.250 0.166 0.106 0.442 122 Y N 0.428 120.782 120.300 0.090 0.000 2.181 122 Y HA -0.404 4.123 4.550 -0.039 0.000 0.288 122 Y C 1.893 177.762 175.900 -0.052 0.000 1.146 122 Y CA 3.244 61.355 58.100 0.018 0.000 1.164 122 Y CB -0.052 38.440 38.460 0.053 0.000 0.982 122 Y HN -0.369 8.048 8.280 0.354 0.076 0.515 123 F N -2.009 117.818 119.950 -0.206 0.000 2.216 123 F HA -0.415 3.770 4.527 -0.570 0.000 0.300 123 F C 2.137 177.783 175.800 -0.257 0.000 1.085 123 F CA 4.181 62.005 58.000 -0.292 0.000 1.326 123 F CB -0.343 38.653 39.000 -0.006 0.000 1.027 123 F HN 0.301 8.923 8.300 0.536 0.000 0.497 124 Q N -0.283 119.525 119.800 0.013 0.000 2.124 124 Q HA -0.332 4.016 4.340 0.013 0.000 0.202 124 Q C 2.416 178.334 176.000 -0.136 0.000 0.977 124 Q CA 3.079 58.867 55.803 -0.024 0.000 0.850 124 Q CB -0.567 28.181 28.738 0.016 0.000 0.901 124 Q HN -0.154 8.043 8.270 0.088 0.126 0.429 125 R N -0.790 119.558 120.500 -0.254 0.000 2.096 125 R HA -0.282 3.977 4.340 -0.135 0.000 0.235 125 R C 2.652 178.628 176.300 -0.540 0.000 1.127 125 R CA 3.465 59.365 56.100 -0.333 0.000 0.968 125 R CB -0.248 29.818 30.300 -0.389 0.000 0.861 125 R HN -0.598 7.423 8.270 -0.247 0.101 0.440 126 I N -0.912 119.179 120.570 -0.798 0.000 2.226 126 I HA -0.428 3.286 4.170 -0.760 0.000 0.245 126 I C 1.554 177.525 176.117 -0.243 0.000 1.100 126 I CA 4.115 65.026 61.300 -0.647 0.000 1.374 126 I CB -0.423 37.169 38.000 -0.680 0.000 1.057 126 I HN -0.560 7.051 8.210 -0.835 0.097 0.413 127 T N 2.386 116.834 114.554 -0.176 0.000 2.746 127 T HA -0.371 3.929 4.350 -0.082 0.000 0.267 127 T C 1.651 176.271 174.700 -0.134 0.000 1.039 127 T CA 4.804 66.847 62.100 -0.095 0.000 1.142 127 T CB -0.423 68.437 68.868 -0.014 0.000 0.866 127 T HN -0.100 7.942 8.240 -0.194 0.081 0.444 128 L N 1.650 122.807 121.223 -0.109 0.000 2.046 128 L HA -0.347 3.930 4.340 -0.105 0.000 0.208 128 L C 0.963 177.763 176.870 -0.115 0.000 1.077 128 L CA 3.447 58.231 54.840 -0.095 0.000 0.747 128 L CB -0.291 41.739 42.059 -0.049 0.000 0.896 128 L HN -0.035 8.127 8.230 -0.113 0.000 0.432 129 Y N -0.729 119.456 120.300 -0.191 0.000 2.181 129 Y HA -0.438 3.992 4.550 -0.200 0.000 0.288 129 Y C 1.570 177.279 175.900 -0.319 0.000 1.146 129 Y CA 3.706 61.692 58.100 -0.190 0.000 1.164 129 Y CB -0.124 38.337 38.460 0.003 0.000 0.982 129 Y HN -0.204 8.101 8.280 0.042 0.000 0.515 130 L N -1.297 119.637 121.223 -0.482 0.000 2.042 130 L HA -0.570 3.175 4.340 -0.991 0.000 0.210 130 L C 2.136 178.367 176.870 -1.065 0.000 1.076 130 L CA 3.494 57.818 54.840 -0.859 0.000 0.749 130 L CB -0.529 41.097 42.059 -0.721 0.000 0.893 130 L HN 0.304 8.318 8.230 -0.238 0.074 0.432 131 K N -1.989 117.968 120.400 -0.737 0.000 2.057 131 K HA -0.327 3.533 4.320 -0.766 0.000 0.206 131 K C 3.144 179.481 176.600 -0.439 0.000 1.050 131 K CA 3.424 59.363 56.287 -0.579 0.000 0.935 131 K CB -0.436 31.884 32.500 -0.299 0.000 0.715 131 K HN -0.164 7.775 8.250 -0.518 0.000 0.439 132 E N 1.314 121.279 120.200 -0.392 0.000 2.077 132 E HA -0.219 3.999 4.350 -0.221 0.000 0.193 132 E C 1.653 178.041 176.600 -0.353 0.000 0.989 132 E CA 2.616 58.833 56.400 -0.305 0.000 0.800 132 E CB -0.025 29.526 29.700 -0.249 0.000 0.746 132 E HN -0.259 7.792 8.360 -0.391 0.073 0.452 133 K N -3.664 116.410 120.400 -0.543 0.000 2.458 133 K HA 0.068 4.187 4.320 -0.335 0.000 0.194 133 K C -1.243 175.122 176.600 -0.392 0.000 1.024 133 K CA -1.456 54.538 56.287 -0.489 0.000 1.108 133 K CB -0.508 31.556 32.500 -0.726 0.000 0.846 133 K HN -0.106 7.716 8.250 -0.714 0.000 0.518 134 K N -3.054 117.101 120.400 -0.409 0.000 3.035 134 K HA -0.386 3.755 4.320 -0.298 0.000 0.262 134 K C -1.061 175.455 176.600 -0.141 0.000 1.024 134 K CA 1.091 57.221 56.287 -0.263 0.000 0.748 134 K CB -2.580 29.854 32.500 -0.110 0.000 1.247 134 K HN -0.541 7.215 8.250 -0.460 0.218 0.482 135 Y N -7.345 112.773 120.300 -0.302 0.000 3.234 135 Y HA -0.502 3.587 4.550 -0.769 0.000 0.207 135 Y C -0.617 175.180 175.900 -0.173 0.000 1.316 135 Y CA 0.813 58.707 58.100 -0.343 0.000 1.309 135 Y CB -2.428 36.040 38.460 0.012 0.000 1.408 135 Y HN 0.549 8.302 8.280 -0.850 0.017 0.544 136 S N 0.304 115.909 115.700 -0.159 0.000 2.593 136 S HA 0.027 4.512 4.470 0.024 0.000 0.269 136 S C -0.511 174.129 174.600 0.066 0.000 1.334 136 S CA -0.620 57.557 58.200 -0.038 0.000 1.015 136 S CB 0.437 63.583 63.200 -0.090 0.000 0.912 136 S HN -0.735 7.379 8.310 -0.327 0.000 0.541 137 P HA -0.248 4.283 4.420 0.186 0.000 0.214 137 P C 0.658 178.052 177.300 0.158 0.000 1.163 137 P CA 2.486 65.670 63.100 0.141 0.000 0.889 137 P CB -0.011 31.733 31.700 0.075 0.000 0.790 138 c N -4.171 114.495 118.600 0.111 0.000 2.432 138 c HA -0.143 4.519 4.570 0.152 0.000 0.280 138 c C 2.154 176.350 174.090 0.177 0.000 1.353 138 c CA 2.040 58.450 56.329 0.134 0.000 1.766 138 c CB -2.036 40.533 42.510 0.099 0.000 1.924 138 c HN 0.418 8.693 8.230 0.076 0.000 0.509 139 A N 0.956 123.841 122.820 0.107 0.000 1.930 139 A HA -0.145 4.431 4.320 0.427 0.000 0.217 139 A C 1.874 179.541 177.584 0.138 0.000 1.175 139 A CA 2.515 54.621 52.037 0.114 0.000 0.627 139 A CB -0.652 18.137 19.000 -0.353 0.000 0.815 139 A HN 0.001 8.043 8.150 0.039 0.131 0.443 140 W N -2.563 118.800 121.300 0.105 0.000 2.402 140 W HA -0.327 4.419 4.660 0.143 0.000 0.286 140 W C 2.113 178.813 176.519 0.303 0.000 1.221 140 W CA 3.169 60.569 57.345 0.092 0.000 1.257 140 W CB -0.004 29.259 29.460 -0.329 0.000 1.120 140 W HN -0.266 7.904 8.180 0.152 0.101 0.551 141 E N -0.712 119.759 120.200 0.452 0.000 2.110 141 E HA -0.330 4.288 4.350 0.447 0.000 0.193 141 E C 2.271 179.053 176.600 0.302 0.000 0.988 141 E CA 2.910 59.533 56.400 0.372 0.000 0.804 141 E CB -0.764 29.090 29.700 0.257 0.000 0.745 141 E HN -0.647 7.816 8.360 0.363 0.115 0.458 142 V N 0.164 120.240 119.914 0.270 0.000 2.295 142 V HA -0.392 3.817 4.120 0.148 0.000 0.246 142 V C 2.112 178.340 176.094 0.224 0.000 1.049 142 V CA 4.232 66.646 62.300 0.191 0.000 1.024 142 V CB -0.555 31.330 31.823 0.103 0.000 0.648 142 V HN -0.395 7.867 8.190 0.288 0.101 0.447 143 V N 0.251 120.340 119.914 0.292 0.000 2.343 143 V HA -0.615 3.614 4.120 0.181 0.000 0.247 143 V C 1.698 177.987 176.094 0.325 0.000 1.051 143 V CA 4.600 67.073 62.300 0.289 0.000 1.036 143 V CB -0.585 31.460 31.823 0.370 0.000 0.654 143 V HN -0.514 7.801 8.190 0.332 0.074 0.451 144 R N -0.390 120.345 120.500 0.392 0.000 2.083 144 R HA -0.367 4.109 4.340 0.227 0.000 0.237 144 R C 2.004 178.407 176.300 0.171 0.000 1.137 144 R CA 3.132 59.388 56.100 0.259 0.000 0.951 144 R CB -0.546 29.900 30.300 0.244 0.000 0.851 144 R HN 0.181 8.683 8.270 0.498 0.067 0.434 145 A N -1.241 121.684 122.820 0.175 0.000 1.883 145 A HA -0.315 4.066 4.320 0.101 0.000 0.217 145 A C 2.189 179.853 177.584 0.133 0.000 1.186 145 A CA 3.248 55.363 52.037 0.130 0.000 0.624 145 A CB -0.768 18.305 19.000 0.122 0.000 0.822 145 A HN 0.450 8.617 8.150 0.212 0.110 0.444 146 E N -1.049 119.254 120.200 0.172 0.000 2.031 146 E HA -0.283 4.186 4.350 0.198 0.000 0.193 146 E C 2.591 179.294 176.600 0.171 0.000 0.994 146 E CA 2.896 59.420 56.400 0.206 0.000 0.800 146 E CB -0.205 29.659 29.700 0.273 0.000 0.752 146 E HN -0.193 8.279 8.360 0.188 0.000 0.447 147 I N 0.011 120.686 120.570 0.176 0.000 2.286 147 I HA -0.199 4.064 4.170 0.156 0.000 0.248 147 I C 2.936 179.143 176.117 0.149 0.000 1.115 147 I CA 2.269 63.680 61.300 0.185 0.000 1.392 147 I CB -0.890 37.287 38.000 0.295 0.000 1.065 147 I HN 0.385 8.711 8.210 0.194 0.000 0.418 148 M N 0.575 120.237 119.600 0.103 0.000 2.132 148 M HA -0.474 4.032 4.480 0.043 0.000 0.263 148 M C 1.633 177.976 176.300 0.071 0.000 1.065 148 M CA 4.570 59.907 55.300 0.061 0.000 1.122 148 M CB -0.141 32.474 32.600 0.025 0.000 1.365 148 M HN 0.455 8.698 8.290 0.112 0.114 0.411 149 R N -0.706 119.831 120.500 0.061 0.000 2.066 149 R HA -0.276 4.086 4.340 0.036 0.000 0.232 149 R C 2.954 179.245 176.300 -0.015 0.000 1.131 149 R CA 3.006 59.129 56.100 0.039 0.000 0.955 149 R CB -0.442 29.893 30.300 0.058 0.000 0.851 149 R HN 0.240 8.375 8.270 0.079 0.182 0.432 150 S N 1.178 116.823 115.700 -0.091 0.000 2.368 150 S HA -0.262 4.012 4.470 -0.326 0.000 0.225 150 S C 1.321 175.691 174.600 -0.382 0.000 1.030 150 S CA 3.955 61.912 58.200 -0.404 0.000 0.999 150 S CB -0.092 62.577 63.200 -0.885 0.000 0.844 150 S HN 0.320 8.505 8.310 -0.030 0.106 0.459 151 F N 2.410 122.190 119.950 -0.283 0.000 2.333 151 F HA -0.116 4.261 4.527 -0.251 0.000 0.300 151 F C 1.322 177.042 175.800 -0.133 0.000 1.083 151 F CA 3.272 61.154 58.000 -0.197 0.000 1.395 151 F CB 0.273 39.209 39.000 -0.106 0.000 1.056 151 F HN 0.192 8.539 8.300 0.079 0.000 0.529 152 S N -2.060 113.677 115.700 0.062 0.000 2.575 152 S HA -0.004 4.508 4.470 0.071 0.000 0.215 152 S C -0.445 174.150 174.600 -0.009 0.000 0.966 152 S CA 2.037 60.262 58.200 0.041 0.000 0.911 152 S CB -0.436 62.789 63.200 0.042 0.000 0.780 152 S HN -0.579 7.599 8.310 0.046 0.159 0.514 153 L N -0.402 120.777 121.223 -0.073 0.000 2.638 153 L HA 0.059 4.395 4.340 -0.006 0.000 0.195 153 L C 0.801 177.625 176.870 -0.078 0.000 1.065 153 L CA 1.546 56.356 54.840 -0.051 0.000 0.859 153 L CB 0.671 42.716 42.059 -0.023 0.000 1.269 153 L HN -0.176 7.755 8.230 -0.139 0.215 0.484 154 S N -0.287 115.259 115.700 -0.257 0.000 2.348 154 S HA -0.322 4.105 4.470 -0.072 0.000 0.221 154 S C 2.010 176.554 174.600 -0.092 0.000 1.033 154 S CA 3.610 61.642 58.200 -0.280 0.000 1.010 154 S CB 0.255 62.954 63.200 -0.834 0.000 0.891 154 S HN 0.272 8.346 8.310 -0.393 0.000 0.442 155 T N -0.136 114.289 114.554 -0.215 0.000 3.160 155 T HA -0.054 4.251 4.350 -0.075 0.000 0.257 155 T C 0.838 175.524 174.700 -0.023 0.000 1.147 155 T CA 1.571 63.597 62.100 -0.124 0.000 1.064 155 T CB -0.329 68.417 68.868 -0.203 0.000 0.949 155 T HN -0.246 7.781 8.240 -0.355 0.000 0.526 156 N N 1.440 120.133 118.700 -0.011 0.000 2.494 156 N HA -0.104 4.651 4.740 0.024 0.000 0.182 156 N C 1.457 176.991 175.510 0.039 0.000 1.076 156 N CA 1.740 54.803 53.050 0.021 0.000 0.908 156 N CB -0.009 38.491 38.487 0.021 0.000 0.967 156 N HN -0.749 7.400 8.380 -0.038 0.208 0.449 157 L N -1.172 120.086 121.223 0.057 0.000 2.127 157 L HA -0.185 4.200 4.340 0.076 0.000 0.211 157 L C 1.611 178.514 176.870 0.055 0.000 1.089 157 L CA 2.765 57.650 54.840 0.075 0.000 0.757 157 L CB -1.154 40.974 42.059 0.115 0.000 0.899 157 L HN -0.664 7.545 8.230 0.058 0.056 0.434 158 Q N -5.007 114.820 119.800 0.044 0.000 2.451 158 Q HA -0.074 4.288 4.340 0.036 0.000 0.206 158 Q C 0.670 176.689 176.000 0.032 0.000 0.947 158 Q CA 1.219 57.043 55.803 0.035 0.000 0.937 158 Q CB 0.116 28.872 28.738 0.029 0.000 1.025 158 Q HN -0.584 7.689 8.270 0.042 0.022 0.511 159 E N -3.059 117.161 120.200 0.033 0.000 2.511 159 E HA 0.121 4.488 4.350 0.028 0.000 0.209 159 E C 0.373 176.991 176.600 0.029 0.000 0.986 159 E CA -0.240 56.178 56.400 0.030 0.000 0.974 159 E CB 1.197 30.915 29.700 0.030 0.000 1.030 159 E HN -0.201 7.964 8.360 0.036 0.216 0.490 160 S N 1.991 117.711 115.700 0.033 0.000 3.517 160 S HA -0.068 4.419 4.470 0.029 0.000 0.284 160 S C 0.024 174.640 174.600 0.028 0.000 1.260 160 S CA 1.507 59.727 58.200 0.032 0.000 0.975 160 S CB -0.689 62.534 63.200 0.040 0.000 1.540 160 S HN -0.396 7.820 8.310 0.037 0.117 0.506 161 L N 3.043 124.280 121.223 0.023 0.000 3.366 161 L HA 0.233 4.585 4.340 0.020 0.000 0.304 161 L C -0.695 176.185 176.870 0.017 0.000 1.292 161 L CA -0.287 54.565 54.840 0.020 0.000 1.012 161 L CB 0.268 42.339 42.059 0.020 0.000 1.414 161 L HN -0.301 7.911 8.230 0.023 0.033 0.603 162 R N -0.344 120.167 120.500 0.017 0.000 1.991 162 R HA 0.010 4.359 4.340 0.014 0.000 0.205 162 R C 0.140 176.448 176.300 0.013 0.000 1.356 162 R CA 0.675 56.784 56.100 0.015 0.000 1.066 162 R CB 0.653 30.962 30.300 0.015 0.000 0.854 162 R HN -0.192 8.090 8.270 0.019 0.000 0.487 163 S N 0.216 115.924 115.700 0.014 0.000 2.480 163 S HA 0.079 4.555 4.470 0.010 0.000 0.286 163 S C -0.329 174.279 174.600 0.013 0.000 1.180 163 S CA 0.156 58.363 58.200 0.012 0.000 1.075 163 S CB 0.618 63.825 63.200 0.011 0.000 0.996 163 S HN 0.042 8.361 8.310 0.015 0.000 0.487 164 K N 3.360 123.767 120.400 0.010 0.000 2.814 164 K HA 0.182 4.509 4.320 0.012 0.000 0.213 164 K C -1.237 175.368 176.600 0.008 0.000 1.113 164 K CA 0.380 56.672 56.287 0.010 0.000 1.145 164 K CB 0.376 32.881 32.500 0.008 0.000 0.948 164 K HN 0.425 8.680 8.250 0.009 0.000 0.464 165 E N 0.000 120.205 120.200 0.009 0.000 2.725 165 E HA 0.000 4.354 4.350 0.006 0.000 0.291 165 E CA 0.000 56.404 56.400 0.007 0.000 0.976 165 E CB 0.000 29.704 29.700 0.006 0.000 0.812 165 E HN 0.000 8.281 8.360 0.010 0.085 0.440