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 2ror_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAE AEQNWWEGPP QDLSVHLWYA GPMERAGAES ILANRSDGTF DATA SEQUENCE LVRQRVKDAA EFAISIKYNV EVKHIKIMTA EGLYRITEKK AFRGLTELVE DATA SEQUENCE FYQQNSLKDC FKSLDTTLQF PFKEPEKRTI SRSGPSSG 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 0.047 115.739 115.700 -0.012 0.000 3.749 2 S HA -0.139 4.321 4.470 -0.016 0.000 0.348 2 S C -0.199 174.393 174.600 -0.013 0.000 1.045 2 S CA 1.655 59.847 58.200 -0.013 0.000 1.051 2 S CB -1.248 61.946 63.200 -0.011 0.000 0.898 2 S HN 0.665 8.967 8.310 -0.013 0.000 0.472 3 S N -0.383 115.308 115.700 -0.014 0.000 2.685 3 S HA 0.191 4.653 4.470 -0.013 0.000 0.282 3 S C -1.005 173.585 174.600 -0.015 0.000 1.159 3 S CA -0.639 57.553 58.200 -0.013 0.000 0.833 3 S CB 1.646 64.840 63.200 -0.010 0.000 1.151 3 S HN -0.241 8.060 8.310 -0.015 0.000 0.485 4 G N 0.529 109.321 108.800 -0.014 0.000 2.782 4 G HA2 0.308 4.258 3.960 -0.017 0.000 0.280 4 G HA3 0.308 4.258 3.960 -0.016 0.000 0.280 4 G C -0.416 174.478 174.900 -0.010 0.000 1.526 4 G CA 0.189 45.280 45.100 -0.014 0.000 1.083 4 G HN 0.024 8.308 8.290 -0.011 0.000 0.552 5 S N 2.622 118.317 115.700 -0.009 0.000 2.563 5 S HA -0.166 4.301 4.470 -0.005 0.000 0.269 5 S C 0.205 174.803 174.600 -0.003 0.000 1.364 5 S CA 0.227 58.424 58.200 -0.005 0.000 1.010 5 S CB 0.649 63.846 63.200 -0.005 0.000 0.877 5 S HN -0.074 8.230 8.310 -0.010 0.000 0.549 6 S N 1.527 117.226 115.700 -0.001 0.000 2.525 6 S HA 0.167 4.638 4.470 0.002 0.000 0.290 6 S C -0.148 174.454 174.600 0.003 0.000 1.152 6 S CA 0.083 58.284 58.200 0.001 0.000 1.072 6 S CB 0.609 63.810 63.200 0.002 0.000 1.027 6 S HN 0.076 8.385 8.310 -0.001 0.000 0.500 7 G N 2.268 111.071 108.800 0.006 0.000 2.673 7 G HA2 0.308 4.272 3.960 0.007 0.000 0.292 7 G HA3 0.308 4.272 3.960 0.006 0.000 0.292 7 G C -1.578 173.329 174.900 0.011 0.000 1.450 7 G CA 0.183 45.287 45.100 0.007 0.000 0.837 7 G HN 0.193 8.487 8.290 0.007 0.000 0.505 8 K N -2.020 118.388 120.400 0.012 0.000 2.504 8 K HA 0.092 4.423 4.320 0.018 0.000 0.203 8 K C -0.056 176.555 176.600 0.018 0.000 1.350 8 K CA -0.003 56.294 56.287 0.016 0.000 0.953 8 K CB 0.376 32.885 32.500 0.016 0.000 1.243 8 K HN 0.204 8.460 8.250 0.011 0.000 0.534 9 A N 0.837 123.666 122.820 0.015 0.000 2.748 9 A HA -0.206 4.123 4.320 0.015 0.000 0.297 9 A C -0.896 176.701 177.584 0.021 0.000 1.508 9 A CA 0.632 52.679 52.037 0.016 0.000 0.799 9 A CB -1.132 17.877 19.000 0.014 0.000 1.011 9 A HN -0.093 8.065 8.150 0.013 0.000 0.500 10 E N -1.045 119.168 120.200 0.021 0.000 2.052 10 E HA -0.083 4.284 4.350 0.029 0.000 0.283 10 E C -0.540 176.073 176.600 0.021 0.000 1.071 10 E CA 0.127 56.541 56.400 0.024 0.000 0.851 10 E CB -0.654 29.059 29.700 0.022 0.000 1.066 10 E HN -0.027 8.329 8.360 0.019 0.016 0.396 11 A N 5.949 128.782 122.820 0.023 0.000 2.521 11 A HA 0.044 4.374 4.320 0.017 0.000 0.298 11 A C -1.654 175.937 177.584 0.011 0.000 1.044 11 A CA -0.160 51.888 52.037 0.019 0.000 0.911 11 A CB 1.385 20.400 19.000 0.024 0.000 1.376 11 A HN 0.317 8.483 8.150 0.027 0.000 0.392 12 E N 5.184 125.383 120.200 -0.002 0.000 1.993 12 E HA 0.071 4.406 4.350 -0.026 0.000 0.271 12 E C -0.968 175.586 176.600 -0.075 0.000 1.008 12 E CA 0.041 56.422 56.400 -0.031 0.000 0.814 12 E CB -0.172 29.512 29.700 -0.027 0.000 1.098 12 E HN 0.304 8.664 8.360 0.002 0.000 0.407 13 Q N 4.138 123.873 119.800 -0.108 0.000 2.295 13 Q HA 0.203 4.391 4.340 -0.252 0.000 0.259 13 Q C -1.191 174.592 176.000 -0.362 0.000 0.966 13 Q CA -0.293 55.411 55.803 -0.165 0.000 0.763 13 Q CB 2.060 30.854 28.738 0.094 0.000 1.283 13 Q HN 0.090 8.304 8.270 -0.093 0.000 0.445 14 N N 3.550 121.834 118.700 -0.694 0.000 2.707 14 N HA 0.143 4.138 4.740 -1.240 0.000 0.235 14 N C -1.112 173.756 175.510 -1.069 0.000 1.028 14 N CA -0.150 52.200 53.050 -1.168 0.000 0.906 14 N CB 0.183 37.859 38.487 -1.352 0.000 1.131 14 N HN 0.255 8.227 8.380 -0.680 0.000 0.509 15 W N 1.889 122.866 121.300 -0.539 0.000 2.824 15 W HA 0.170 4.710 4.660 -0.201 0.000 0.435 15 W C -0.420 176.054 176.519 -0.076 0.000 0.765 15 W CA -0.639 56.562 57.345 -0.239 0.000 2.346 15 W CB 0.131 29.516 29.460 -0.125 0.000 1.275 15 W HN 0.052 8.071 8.180 -0.269 0.000 0.831 16 W N -0.875 120.510 121.300 0.143 0.000 2.485 16 W HA 0.314 5.050 4.660 0.126 0.000 0.364 16 W C -0.882 175.681 176.519 0.073 0.000 1.171 16 W CA -2.977 54.430 57.345 0.104 0.000 1.304 16 W CB 0.316 29.817 29.460 0.068 0.000 1.335 16 W HN -0.386 7.302 8.180 -0.685 0.081 0.643 17 E N 0.587 121.006 120.200 0.366 0.000 2.873 17 E HA 0.118 4.606 4.350 0.230 0.000 0.232 17 E C -0.220 176.430 176.600 0.082 0.000 1.123 17 E CA -0.186 56.337 56.400 0.205 0.000 0.809 17 E CB -0.006 29.786 29.700 0.154 0.000 1.366 17 E HN -0.012 8.545 8.360 0.328 0.000 0.400 18 G N 3.313 112.113 108.800 0.000 0.000 2.342 18 G HA2 -0.234 3.623 3.960 -0.173 0.000 0.267 18 G HA3 -0.234 3.695 3.960 -0.053 0.000 0.267 18 G C -1.692 173.141 174.900 -0.111 0.000 0.922 18 G CA -0.562 44.481 45.100 -0.095 0.000 1.342 18 G HN 0.153 8.462 8.290 0.032 0.000 0.430 19 P HA 0.234 4.611 4.420 -0.072 0.000 0.271 19 P C -1.910 175.298 177.300 -0.153 0.000 1.216 19 P CA -1.491 61.514 63.100 -0.157 0.000 0.771 19 P CB 0.104 31.658 31.700 -0.244 0.000 0.864 20 P HA -0.021 4.345 4.420 -0.091 0.000 0.282 20 P C -0.851 176.379 177.300 -0.116 0.000 1.286 20 P CA -0.715 62.331 63.100 -0.090 0.000 0.777 20 P CB 0.638 32.307 31.700 -0.051 0.000 1.184 21 Q N 0.060 119.798 119.800 -0.102 0.000 2.431 21 Q HA -0.290 3.958 4.340 -0.153 0.000 0.349 21 Q C -0.783 175.139 176.000 -0.130 0.000 1.119 21 Q CA 1.748 57.479 55.803 -0.120 0.000 1.065 21 Q CB -0.153 28.535 28.738 -0.084 0.000 1.149 21 Q HN 0.028 8.249 8.270 -0.082 0.000 0.403 22 D N 2.015 122.301 120.400 -0.189 0.000 2.720 22 D HA -0.032 4.530 4.640 -0.130 0.000 0.239 22 D C 0.098 176.208 176.300 -0.316 0.000 1.218 22 D CA -0.793 53.076 54.000 -0.219 0.000 0.748 22 D CB 1.347 41.989 40.800 -0.263 0.000 1.387 22 D HN -0.497 7.738 8.370 -0.224 0.000 0.438 23 L N 2.274 123.319 121.223 -0.296 0.000 2.211 23 L HA -0.437 3.906 4.340 0.004 0.000 0.216 23 L C 2.146 178.762 176.870 -0.424 0.000 1.092 23 L CA 2.758 57.454 54.840 -0.240 0.000 0.767 23 L CB 0.018 42.020 42.059 -0.095 0.000 0.894 23 L HN 0.464 8.570 8.230 -0.206 0.000 0.437 24 S N -0.310 114.994 115.700 -0.660 0.000 2.380 24 S HA -0.403 3.858 4.470 -0.348 0.000 0.229 24 S C 1.614 176.020 174.600 -0.325 0.000 1.043 24 S CA 3.257 61.185 58.200 -0.453 0.000 1.038 24 S CB 0.068 63.017 63.200 -0.419 0.000 0.872 24 S HN -0.052 8.115 8.310 -0.785 -0.329 0.456 25 V N -3.519 116.153 119.914 -0.403 0.000 2.363 25 V HA -0.419 3.511 4.120 -0.317 0.000 0.254 25 V C 0.366 176.175 176.094 -0.474 0.000 1.074 25 V CA 2.391 64.433 62.300 -0.430 0.000 1.069 25 V CB -0.049 31.464 31.823 -0.517 0.000 0.659 25 V HN -0.314 7.621 8.190 -0.415 0.006 0.455 26 H N -0.831 117.979 119.070 -0.432 0.000 2.690 26 H HA 0.012 4.262 4.556 -0.510 0.000 0.365 26 H C 0.409 175.445 175.328 -0.486 0.000 1.142 26 H CA 0.563 56.221 56.048 -0.649 0.000 1.417 26 H CB 0.967 29.920 29.762 -1.348 0.000 1.446 26 H HN -0.302 7.467 8.280 -0.628 0.134 0.599 27 L N -1.052 120.004 121.223 -0.278 0.000 2.549 27 L HA -0.140 4.194 4.340 -0.010 0.000 0.229 27 L C -1.076 175.863 176.870 0.115 0.000 1.158 27 L CA 1.100 55.917 54.840 -0.038 0.000 0.842 27 L CB -0.083 42.026 42.059 0.082 0.000 0.952 27 L HN 0.466 8.523 8.230 -0.288 0.000 0.452 28 W N -6.685 114.732 121.300 0.195 0.000 2.781 28 W HA 0.166 5.000 4.660 0.291 0.000 0.333 28 W C -2.950 173.714 176.519 0.241 0.000 1.047 28 W CA -1.915 55.534 57.345 0.173 0.000 1.236 28 W CB 1.812 31.231 29.460 -0.068 0.000 1.394 28 W HN -0.757 6.874 8.180 -0.757 0.094 0.466 29 Y N 3.533 123.982 120.300 0.249 0.000 2.544 29 Y HA -0.004 4.669 4.550 0.206 0.000 0.342 29 Y C -2.357 173.450 175.900 -0.155 0.000 1.062 29 Y CA -0.729 57.417 58.100 0.075 0.000 1.023 29 Y CB 3.556 42.025 38.460 0.014 0.000 1.308 29 Y HN -0.284 8.236 8.280 0.400 0.000 0.457 30 A N 5.797 128.240 122.820 -0.628 0.000 2.497 30 A HA 0.382 4.207 4.320 -0.824 0.000 0.280 30 A C -2.112 175.143 177.584 -0.548 0.000 1.065 30 A CA -0.360 51.293 52.037 -0.640 0.000 0.781 30 A CB 2.826 21.680 19.000 -0.242 0.000 1.289 30 A HN 0.041 8.060 8.150 -0.217 0.000 0.415 31 G N 1.813 110.228 108.800 -0.643 0.000 2.467 31 G HA2 0.089 3.997 3.960 -0.087 0.000 0.243 31 G HA3 0.089 3.946 3.960 -0.172 0.000 0.243 31 G C -0.926 173.931 174.900 -0.072 0.000 1.521 31 G CA -0.462 44.498 45.100 -0.232 0.000 1.055 31 G HN 0.381 8.216 8.290 -0.760 0.000 0.553 32 P HA -0.056 4.368 4.420 0.006 0.000 0.239 32 P C -0.514 176.777 177.300 -0.014 0.000 1.184 32 P CA -0.141 62.957 63.100 -0.003 0.000 0.760 32 P CB 0.146 31.853 31.700 0.011 0.000 0.884 33 M N 0.696 120.271 119.600 -0.041 0.000 2.175 33 M HA -0.334 4.130 4.480 -0.026 0.000 0.355 33 M C -0.270 176.025 176.300 -0.008 0.000 1.102 33 M CA 0.924 56.203 55.300 -0.034 0.000 0.886 33 M CB 1.226 33.785 32.600 -0.067 0.000 1.730 33 M HN -0.530 7.598 8.290 -0.074 0.118 0.475 34 E N 3.365 123.565 120.200 -0.001 0.000 2.385 34 E HA 0.052 4.403 4.350 0.000 0.000 0.254 34 E C 0.850 177.460 176.600 0.018 0.000 1.228 34 E CA -0.517 55.885 56.400 0.003 0.000 0.956 34 E CB 0.758 30.458 29.700 -0.001 0.000 1.116 34 E HN 0.043 8.402 8.360 -0.003 0.000 0.507 35 R N -0.211 120.291 120.500 0.004 0.000 2.103 35 R HA -0.356 4.010 4.340 0.044 0.000 0.234 35 R C 1.674 178.008 176.300 0.057 0.000 1.132 35 R CA 3.373 59.480 56.100 0.012 0.000 0.925 35 R CB -0.786 29.476 30.300 -0.064 0.000 0.842 35 R HN 0.574 8.836 8.270 -0.014 0.000 0.430 36 A N -2.737 120.101 122.820 0.030 0.000 1.927 36 A HA -0.265 4.082 4.320 0.045 0.000 0.220 36 A C 2.139 179.750 177.584 0.044 0.000 1.185 36 A CA 3.090 55.149 52.037 0.036 0.000 0.639 36 A CB -1.132 17.880 19.000 0.020 0.000 0.820 36 A HN 0.341 8.497 8.150 0.010 0.000 0.451 37 G N -3.528 105.293 108.800 0.035 0.000 2.442 37 G HA2 -0.271 3.707 3.960 0.031 0.000 0.219 37 G HA3 -0.271 3.699 3.960 0.016 0.000 0.219 37 G C 1.097 176.022 174.900 0.041 0.000 1.141 37 G CA 1.680 46.797 45.100 0.030 0.000 0.763 37 G HN 0.373 8.600 8.290 0.027 0.079 0.554 38 A N 1.923 124.779 122.820 0.060 0.000 1.878 38 A HA -0.209 4.135 4.320 0.040 0.000 0.213 38 A C 1.664 179.293 177.584 0.076 0.000 1.192 38 A CA 2.125 54.203 52.037 0.068 0.000 0.619 38 A CB -0.133 18.930 19.000 0.106 0.000 0.837 38 A HN -0.328 7.745 8.150 0.070 0.119 0.446 39 E N -0.413 119.853 120.200 0.110 0.000 2.033 39 E HA -0.523 3.870 4.350 0.072 0.000 0.199 39 E C 2.547 179.184 176.600 0.063 0.000 1.011 39 E CA 3.154 59.608 56.400 0.091 0.000 0.815 39 E CB -0.228 29.537 29.700 0.108 0.000 0.755 39 E HN 0.278 8.723 8.360 0.141 0.000 0.451 40 S N -1.212 114.524 115.700 0.060 0.000 2.380 40 S HA -0.329 4.168 4.470 0.045 0.000 0.229 40 S C 2.051 176.689 174.600 0.062 0.000 1.043 40 S CA 3.772 62.003 58.200 0.053 0.000 1.038 40 S CB -0.238 62.990 63.200 0.048 0.000 0.872 40 S HN -0.229 8.117 8.310 0.061 0.000 0.456 41 I N 0.988 121.606 120.570 0.079 0.000 2.142 41 I HA -0.450 3.789 4.170 0.114 0.000 0.240 41 I C 1.376 177.549 176.117 0.094 0.000 1.078 41 I CA 3.901 65.268 61.300 0.111 0.000 1.343 41 I CB 0.241 38.340 38.000 0.164 0.000 1.046 41 I HN -0.825 7.338 8.210 0.076 0.092 0.405 42 L N -4.200 117.068 121.223 0.075 0.000 2.554 42 L HA -0.115 4.276 4.340 0.085 0.000 0.226 42 L C 1.106 178.011 176.870 0.059 0.000 1.137 42 L CA 1.355 56.235 54.840 0.066 0.000 0.863 42 L CB -0.921 41.157 42.059 0.033 0.000 0.985 42 L HN -0.185 8.084 8.230 0.065 0.000 0.451 43 A N -0.885 121.966 122.820 0.052 0.000 1.924 43 A HA -0.181 4.163 4.320 0.040 0.000 0.211 43 A C 1.580 179.188 177.584 0.040 0.000 1.198 43 A CA 2.539 54.602 52.037 0.043 0.000 0.657 43 A CB 0.081 19.104 19.000 0.038 0.000 0.852 43 A HN 0.244 8.160 8.150 0.055 0.267 0.454 44 N N -2.727 115.998 118.700 0.041 0.000 2.250 44 N HA -0.129 4.626 4.740 0.026 0.000 0.181 44 N C 1.045 176.572 175.510 0.029 0.000 1.017 44 N CA 1.578 54.647 53.050 0.031 0.000 0.866 44 N CB 0.610 39.114 38.487 0.028 0.000 0.985 44 N HN 0.095 8.396 8.380 0.046 0.107 0.429 45 R N 0.079 120.602 120.500 0.039 0.000 2.896 45 R HA -0.003 4.341 4.340 0.005 0.000 0.283 45 R C -0.161 176.173 176.300 0.057 0.000 1.201 45 R CA -0.132 55.989 56.100 0.034 0.000 1.178 45 R CB 0.382 30.712 30.300 0.050 0.000 1.152 45 R HN -0.657 7.642 8.270 0.049 0.000 0.590 46 S N -1.625 114.114 115.700 0.064 0.000 2.579 46 S HA -0.052 4.460 4.470 0.070 0.000 0.275 46 S C -0.208 174.529 174.600 0.227 0.000 1.345 46 S CA 0.673 58.938 58.200 0.109 0.000 1.031 46 S CB 1.152 64.358 63.200 0.010 0.000 0.892 46 S HN 0.284 8.611 8.310 0.029 0.000 0.529 47 D N 0.680 121.206 120.400 0.210 0.000 2.412 47 D HA -0.195 4.535 4.640 0.150 0.000 0.257 47 D C 0.261 176.696 176.300 0.225 0.000 1.217 47 D CA 0.891 55.005 54.000 0.190 0.000 0.897 47 D CB -0.610 40.276 40.800 0.143 0.000 1.132 47 D HN 0.087 8.559 8.370 0.170 0.000 0.493 48 G N 3.095 111.981 108.800 0.143 0.000 2.183 48 G HA2 -0.330 3.694 3.960 -0.025 0.000 0.168 48 G HA3 -0.330 3.728 3.960 -0.190 -0.212 0.168 48 G C -0.273 174.630 174.900 0.004 0.000 1.008 48 G CA -0.173 44.913 45.100 -0.023 0.000 0.677 48 G HN -0.046 8.330 8.290 0.144 0.000 0.498 49 T N 4.168 118.836 114.554 0.189 0.000 2.856 49 T HA 0.661 5.411 4.350 0.315 -0.211 0.306 49 T C -0.778 174.047 174.700 0.208 0.000 1.062 49 T CA 2.149 64.388 62.100 0.231 0.000 1.083 49 T CB 0.836 69.818 68.868 0.189 0.000 0.984 49 T HN -0.755 7.606 8.240 0.202 0.000 0.542 50 F N -1.017 118.949 119.950 0.028 0.000 2.745 50 F HA 1.041 5.762 4.527 -0.070 -0.236 0.316 50 F C -2.767 173.045 175.800 0.020 0.000 1.155 50 F CA -1.965 56.006 58.000 -0.048 0.000 0.937 50 F CB 3.805 42.712 39.000 -0.155 0.000 1.361 50 F HN 0.420 8.685 8.300 -0.058 0.000 0.472 51 L N -7.346 113.883 121.223 0.009 0.000 3.041 51 L HA 0.386 4.628 4.340 -0.162 0.000 0.278 51 L C -2.690 174.211 176.870 0.052 0.000 1.051 51 L CA -0.147 54.672 54.840 -0.034 0.000 0.957 51 L CB 2.276 44.342 42.059 0.011 0.000 1.538 51 L HN -0.181 8.176 8.230 0.211 0.000 0.393 52 V N 0.090 120.083 119.914 0.132 0.000 2.376 52 V HA 0.581 4.922 4.120 0.083 -0.171 0.287 52 V C -1.767 174.454 176.094 0.210 0.000 1.015 52 V CA -1.011 61.382 62.300 0.155 0.000 0.834 52 V CB 2.097 34.057 31.823 0.228 0.000 1.001 52 V HN 0.058 8.379 8.190 0.218 0.000 0.428 53 R N 4.013 124.643 120.500 0.218 0.000 2.778 53 R HA 0.921 5.647 4.340 0.146 -0.299 0.277 53 R C -1.770 174.713 176.300 0.303 0.000 0.977 53 R CA -3.376 52.841 56.100 0.196 0.000 0.950 53 R CB 3.768 34.127 30.300 0.098 0.000 1.165 53 R HN 0.916 9.199 8.270 0.198 0.106 0.474 54 Q N 0.521 120.434 119.800 0.187 0.000 2.257 54 Q HA 0.693 5.214 4.340 -0.004 -0.183 0.262 54 Q C -0.845 175.153 176.000 -0.004 0.000 0.997 54 Q CA -1.670 54.148 55.803 0.026 0.000 0.873 54 Q CB 3.708 32.389 28.738 -0.096 0.000 1.312 54 Q HN -0.293 8.057 8.270 0.132 0.000 0.450 55 R N 2.134 122.606 120.500 -0.047 0.000 2.553 55 R HA 0.059 4.395 4.340 -0.007 0.000 0.263 55 R C 0.594 176.871 176.300 -0.038 0.000 1.066 55 R CA -0.545 55.539 56.100 -0.026 0.000 1.135 55 R CB 1.652 31.941 30.300 -0.019 0.000 1.148 55 R HN 0.066 8.275 8.270 -0.103 0.000 0.558 56 V N 0.176 120.077 119.914 -0.023 0.000 2.685 56 V HA -0.097 4.010 4.120 -0.022 0.000 0.244 56 V C 0.828 176.909 176.094 -0.022 0.000 1.054 56 V CA 2.055 64.343 62.300 -0.020 0.000 1.076 56 V CB 0.381 32.197 31.823 -0.012 0.000 0.725 56 V HN 0.233 8.413 8.190 -0.017 0.000 0.467 57 K N -0.491 119.897 120.400 -0.020 0.000 2.032 57 K HA -0.243 4.068 4.320 -0.014 0.000 0.218 57 K C 0.082 176.668 176.600 -0.023 0.000 1.054 57 K CA 2.078 58.355 56.287 -0.018 0.000 0.941 57 K CB -0.280 32.211 32.500 -0.014 0.000 0.720 57 K HN -0.080 8.159 8.250 -0.018 0.000 0.449 58 D N -2.326 118.054 120.400 -0.033 0.000 2.505 58 D HA 0.108 4.728 4.640 -0.033 0.000 0.250 58 D C -1.079 175.179 176.300 -0.070 0.000 1.164 58 D CA -0.500 53.475 54.000 -0.042 0.000 0.870 58 D CB 1.199 41.977 40.800 -0.038 0.000 1.160 58 D HN -0.495 7.854 8.370 -0.036 0.000 0.549 59 A N 1.786 124.568 122.820 -0.062 0.000 1.915 59 A HA -0.389 3.881 4.320 -0.083 0.000 0.220 59 A C 1.101 178.594 177.584 -0.150 0.000 1.198 59 A CA 2.437 54.425 52.037 -0.082 0.000 0.647 59 A CB -0.005 18.968 19.000 -0.045 0.000 0.825 59 A HN 0.471 8.596 8.150 -0.043 0.000 0.456 60 A N -2.676 120.072 122.820 -0.120 0.000 3.077 60 A HA -0.070 4.136 4.320 -0.190 0.000 0.255 60 A C -2.351 175.131 177.584 -0.171 0.000 1.728 60 A CA -0.296 51.653 52.037 -0.145 0.000 1.383 60 A CB -1.915 17.041 19.000 -0.075 0.000 1.097 60 A HN 0.080 8.177 8.150 -0.080 0.004 0.634 61 E N -0.192 119.833 120.200 -0.293 0.000 2.287 61 E HA 0.292 4.602 4.350 -0.067 0.000 0.274 61 E C -2.005 174.423 176.600 -0.286 0.000 0.896 61 E CA -0.494 55.797 56.400 -0.180 0.000 0.788 61 E CB 3.220 32.870 29.700 -0.083 0.000 1.244 61 E HN -0.436 7.606 8.360 -0.418 0.068 0.408 62 F N 4.978 125.007 119.950 0.132 0.000 2.575 62 F HA 0.902 5.659 4.527 0.130 -0.152 0.330 62 F C -1.564 174.301 175.800 0.108 0.000 1.056 62 F CA -1.964 56.120 58.000 0.140 0.000 0.964 62 F CB 4.921 44.036 39.000 0.192 0.000 1.258 62 F HN -0.373 8.061 8.300 0.224 0.000 0.484 63 A N -1.477 121.545 122.820 0.337 0.000 2.517 63 A HA 0.804 5.365 4.320 0.180 -0.133 0.297 63 A C -2.182 175.485 177.584 0.138 0.000 1.050 63 A CA -1.076 51.078 52.037 0.196 0.000 0.694 63 A CB 3.646 22.739 19.000 0.156 0.000 1.277 63 A HN 1.134 9.461 8.150 0.425 0.079 0.400 64 I N 3.068 123.682 120.570 0.073 0.000 2.307 64 I HA 0.565 4.971 4.170 0.013 -0.228 0.289 64 I C -0.463 175.632 176.117 -0.036 0.000 1.021 64 I CA -1.057 60.244 61.300 0.003 0.000 1.224 64 I CB 1.122 39.084 38.000 -0.064 0.000 1.376 64 I HN -0.148 8.111 8.210 0.081 0.000 0.470 65 S N 7.747 123.417 115.700 -0.050 0.000 2.438 65 S HA 0.535 4.982 4.470 -0.344 -0.184 0.316 65 S C -1.444 173.068 174.600 -0.147 0.000 1.084 65 S CA -1.480 56.583 58.200 -0.229 0.000 1.107 65 S CB 1.259 64.289 63.200 -0.283 0.000 0.981 65 S HN -0.131 8.180 8.310 0.002 0.000 0.466 66 I N 6.680 127.147 120.570 -0.171 0.000 2.608 66 I HA 0.746 5.095 4.170 0.021 -0.166 0.295 66 I C -3.017 173.072 176.117 -0.048 0.000 1.049 66 I CA -2.688 58.583 61.300 -0.048 0.000 1.063 66 I CB 4.861 42.840 38.000 -0.036 0.000 1.248 66 I HN 0.541 8.601 8.210 -0.250 0.000 0.424 67 K N 9.611 130.023 120.400 0.020 0.000 2.258 67 K HA 0.155 4.593 4.320 0.014 -0.109 0.284 67 K C -2.220 174.460 176.600 0.133 0.000 1.051 67 K CA -1.039 55.277 56.287 0.048 0.000 0.923 67 K CB 0.301 32.834 32.500 0.055 0.000 1.046 67 K HN 0.137 8.415 8.250 0.048 0.000 0.474 68 Y N 6.172 126.452 120.300 -0.033 0.000 2.521 68 Y HA -0.044 4.496 4.550 -0.018 0.000 0.326 68 Y C -1.899 173.989 175.900 -0.020 0.000 1.176 68 Y CA 0.007 58.089 58.100 -0.030 0.000 1.079 68 Y CB 2.374 40.802 38.460 -0.052 0.000 1.341 68 Y HN 0.669 8.886 8.280 0.066 0.103 0.456 69 N N 6.825 125.035 118.700 -0.816 0.000 2.756 69 N HA -0.235 4.167 4.740 -0.564 0.000 0.248 69 N C -0.532 174.782 175.510 -0.327 0.000 1.062 69 N CA 0.967 53.560 53.050 -0.763 0.000 0.696 69 N CB -0.693 37.109 38.487 -1.141 0.000 0.946 69 N HN 0.542 8.685 8.380 -0.394 0.000 0.548 70 V N -9.822 109.987 119.914 -0.176 0.000 3.669 70 V HA -0.396 3.692 4.120 -0.053 0.000 0.202 70 V C -1.645 174.401 176.094 -0.080 0.000 0.483 70 V CA 1.771 64.017 62.300 -0.092 0.000 1.003 70 V CB -0.747 31.030 31.823 -0.076 0.000 1.111 70 V HN 0.016 8.117 8.190 -0.147 0.000 1.168 71 E N -2.608 117.534 120.200 -0.096 0.000 2.372 71 E HA 0.283 4.619 4.350 -0.023 0.000 0.279 71 E C -2.014 174.573 176.600 -0.022 0.000 0.946 71 E CA -1.547 54.822 56.400 -0.052 0.000 0.769 71 E CB 4.477 34.137 29.700 -0.067 0.000 1.230 71 E HN -0.865 7.255 8.360 -0.135 0.159 0.442 72 V N 3.719 123.646 119.914 0.022 0.000 2.406 72 V HA -0.071 4.137 4.120 -0.031 -0.106 0.272 72 V C -0.251 175.858 176.094 0.024 0.000 1.043 72 V CA 0.791 63.093 62.300 0.005 0.000 0.915 72 V CB 0.021 31.867 31.823 0.039 0.000 0.988 72 V HN 0.526 8.740 8.190 0.041 0.000 0.466 73 K N 7.129 127.476 120.400 -0.089 0.000 2.123 73 K HA 0.349 4.770 4.320 0.168 0.000 0.248 73 K C -1.524 174.912 176.600 -0.273 0.000 0.969 73 K CA -2.126 54.149 56.287 -0.022 0.000 0.882 73 K CB 2.469 34.958 32.500 -0.019 0.000 1.080 73 K HN 0.692 8.880 8.250 -0.103 0.000 0.441 74 H N -2.528 116.481 119.070 -0.102 0.000 2.961 74 H HA 0.541 5.240 4.556 -0.071 -0.186 0.371 74 H C -0.912 174.314 175.328 -0.170 0.000 1.190 74 H CA -1.218 54.772 56.048 -0.096 0.000 1.138 74 H CB 4.091 33.822 29.762 -0.053 0.000 1.816 74 H HN 0.057 8.425 8.280 0.147 0.000 0.551 75 I N 0.841 121.408 120.570 -0.005 0.000 2.647 75 I HA 0.123 4.200 4.170 -0.155 0.000 0.295 75 I C -1.970 174.189 176.117 0.071 0.000 1.078 75 I CA -1.110 60.158 61.300 -0.054 0.000 1.048 75 I CB 4.474 42.448 38.000 -0.043 0.000 1.239 75 I HN 0.113 8.350 8.210 0.045 0.000 0.421 76 K N 6.481 126.935 120.400 0.091 0.000 2.262 76 K HA 0.115 4.503 4.320 0.112 0.000 0.282 76 K C -1.138 175.560 176.600 0.163 0.000 1.066 76 K CA -0.262 56.094 56.287 0.116 0.000 0.901 76 K CB 0.426 32.977 32.500 0.085 0.000 1.089 76 K HN 0.229 8.521 8.250 0.071 0.000 0.476 77 I N 7.042 127.721 120.570 0.181 0.000 2.396 77 I HA -0.001 4.294 4.170 0.209 0.000 0.292 77 I C -0.688 175.535 176.117 0.178 0.000 0.999 77 I CA -0.216 61.211 61.300 0.211 0.000 1.310 77 I CB 1.016 39.183 38.000 0.279 0.000 1.404 77 I HN 0.651 8.969 8.210 0.181 0.000 0.496 78 M N 5.682 125.375 119.600 0.155 0.000 2.371 78 M HA 0.345 5.011 4.480 0.070 -0.144 0.301 78 M C -0.810 175.514 176.300 0.039 0.000 1.173 78 M CA 0.043 55.397 55.300 0.090 0.000 1.020 78 M CB 2.555 35.202 32.600 0.078 0.000 1.490 78 M HN 0.711 8.992 8.290 0.174 0.114 0.485 79 T N -3.442 111.087 114.554 -0.042 0.000 3.143 79 T HA 0.354 4.659 4.350 -0.301 -0.136 0.312 79 T C -1.363 173.260 174.700 -0.129 0.000 0.986 79 T CA -1.064 60.928 62.100 -0.180 0.000 1.024 79 T CB 1.653 70.394 68.868 -0.212 0.000 1.030 79 T HN 0.009 8.237 8.240 -0.020 0.000 0.448 80 A N 4.955 127.696 122.820 -0.132 0.000 2.310 80 A HA 0.184 4.469 4.320 -0.058 0.000 0.304 80 A C -0.598 176.942 177.584 -0.072 0.000 1.231 80 A CA -1.057 50.937 52.037 -0.072 0.000 0.799 80 A CB 0.912 19.892 19.000 -0.033 0.000 1.162 80 A HN 0.013 7.995 8.150 -0.174 0.064 0.486 81 E N 1.729 121.896 120.200 -0.055 0.000 2.238 81 E HA -0.330 4.004 4.350 -0.027 0.000 0.219 81 E C -0.174 176.404 176.600 -0.036 0.000 1.275 81 E CA 0.481 56.861 56.400 -0.034 0.000 0.714 81 E CB -1.938 27.753 29.700 -0.014 0.000 1.154 81 E HN 0.501 8.830 8.360 -0.050 0.000 0.363 82 G N -4.745 104.003 108.800 -0.085 0.000 2.137 82 G HA2 -0.443 3.457 3.960 -0.100 0.000 0.237 82 G HA3 -0.443 3.531 3.960 0.022 0.000 0.237 82 G C -1.621 173.198 174.900 -0.135 0.000 1.002 82 G CA 0.231 45.286 45.100 -0.075 0.000 0.702 82 G HN 0.222 8.441 8.290 -0.116 0.001 0.515 83 L N -2.874 118.182 121.223 -0.278 0.000 2.492 83 L HA 0.396 4.978 4.340 0.110 -0.176 0.263 83 L C -0.901 175.637 176.870 -0.554 0.000 1.062 83 L CA -1.789 52.953 54.840 -0.163 0.000 0.817 83 L CB 3.326 45.373 42.059 -0.021 0.000 1.441 83 L HN -0.848 7.148 8.230 -0.258 0.079 0.493 84 Y N -3.861 116.517 120.300 0.131 0.000 2.348 84 Y HA 0.531 5.445 4.550 0.136 -0.282 0.321 84 Y C -1.626 174.386 175.900 0.187 0.000 1.163 84 Y CA -0.937 57.243 58.100 0.133 0.000 1.070 84 Y CB 3.011 41.522 38.460 0.086 0.000 1.250 84 Y HN -0.253 8.209 8.280 0.303 0.000 0.425 85 R N -0.208 120.462 120.500 0.284 0.000 2.604 85 R HA 0.407 5.021 4.340 0.456 0.000 0.261 85 R C -1.748 174.689 176.300 0.228 0.000 1.080 85 R CA -0.261 56.026 56.100 0.313 0.000 0.917 85 R CB 2.911 33.361 30.300 0.251 0.000 1.252 85 R HN -0.277 8.127 8.270 0.223 0.000 0.456 86 I N -3.392 117.328 120.570 0.250 0.000 4.070 86 I HA 0.505 4.813 4.170 0.229 0.000 0.328 86 I C -0.612 175.621 176.117 0.194 0.000 1.298 86 I CA -1.078 60.369 61.300 0.246 0.000 1.173 86 I CB 1.181 39.382 38.000 0.334 0.000 1.051 86 I HN 0.502 8.900 8.210 0.314 0.000 0.409 87 T N -2.204 112.438 114.554 0.146 0.000 2.907 87 T HA 0.293 4.688 4.350 0.074 0.000 0.290 87 T C 0.204 174.938 174.700 0.056 0.000 1.066 87 T CA -1.982 60.160 62.100 0.071 0.000 1.012 87 T CB 3.110 71.979 68.868 0.002 0.000 1.184 87 T HN -0.825 7.529 8.240 0.190 0.000 0.522 88 E N 0.920 121.138 120.200 0.030 0.000 2.170 88 E HA -0.112 4.252 4.350 0.024 0.000 0.191 88 E C 0.712 177.306 176.600 -0.009 0.000 0.981 88 E CA 1.981 58.391 56.400 0.016 0.000 0.830 88 E CB -0.229 29.481 29.700 0.016 0.000 0.775 88 E HN 0.455 8.831 8.360 0.026 0.000 0.470 89 K N -1.275 119.113 120.400 -0.020 0.000 2.031 89 K HA -0.173 4.123 4.320 -0.040 0.000 0.205 89 K C 0.030 176.582 176.600 -0.080 0.000 1.049 89 K CA 1.135 57.396 56.287 -0.043 0.000 0.939 89 K CB 0.281 32.758 32.500 -0.039 0.000 0.717 89 K HN -0.251 7.991 8.250 -0.013 0.000 0.438 90 K N -2.080 118.267 120.400 -0.088 0.000 2.098 90 K HA 0.050 4.213 4.320 -0.261 0.000 0.261 90 K C -1.881 174.606 176.600 -0.188 0.000 0.987 90 K CA -0.566 55.601 56.287 -0.199 0.000 0.916 90 K CB 1.197 33.582 32.500 -0.192 0.000 1.039 90 K HN -0.470 7.751 8.250 -0.048 0.000 0.455 91 A N 1.332 123.906 122.820 -0.410 0.000 2.517 91 A HA 0.107 4.458 4.320 0.052 0.000 0.297 91 A C -1.859 175.453 177.584 -0.454 0.000 1.050 91 A CA -0.438 51.467 52.037 -0.221 0.000 0.694 91 A CB 1.951 20.893 19.000 -0.096 0.000 1.277 91 A HN -0.163 7.620 8.150 -0.612 0.000 0.400 92 F N 0.063 119.971 119.950 -0.069 0.000 2.613 92 F HA 0.493 4.937 4.527 -0.138 0.000 0.342 92 F C 0.282 176.108 175.800 0.043 0.000 1.066 92 F CA -2.004 55.954 58.000 -0.069 0.000 1.002 92 F CB 3.010 41.955 39.000 -0.092 0.000 1.319 92 F HN 0.108 8.720 8.300 0.521 0.000 0.495 93 R N -1.029 119.625 120.500 0.256 0.000 2.195 93 R HA 0.070 4.542 4.340 0.221 0.000 0.197 93 R C -0.364 176.155 176.300 0.365 0.000 0.990 93 R CA 0.387 56.627 56.100 0.235 0.000 1.048 93 R CB 0.443 30.817 30.300 0.124 0.000 0.997 93 R HN 0.285 8.692 8.270 0.228 0.000 0.502 94 G N -3.210 105.713 108.800 0.206 0.000 2.563 94 G HA2 0.223 4.097 3.960 -0.144 0.000 0.302 94 G HA3 0.223 4.133 3.960 -0.084 0.000 0.302 94 G C -0.926 173.675 174.900 -0.499 0.000 1.301 94 G CA -1.649 43.375 45.100 -0.126 0.000 0.965 94 G HN -0.884 7.512 8.290 0.177 0.000 0.480 95 L N 1.189 121.703 121.223 -1.183 0.000 2.017 95 L HA -0.225 3.734 4.340 -0.636 0.000 0.208 95 L C 1.243 177.910 176.870 -0.339 0.000 1.073 95 L CA 3.335 57.703 54.840 -0.786 0.000 0.745 95 L CB 0.041 41.601 42.059 -0.832 0.000 0.894 95 L HN 0.471 7.683 8.230 -1.697 0.000 0.432 96 T N -0.650 113.764 114.554 -0.234 0.000 2.665 96 T HA -0.411 4.004 4.350 0.108 0.000 0.268 96 T C 1.738 176.446 174.700 0.013 0.000 1.035 96 T CA 5.373 67.445 62.100 -0.047 0.000 1.151 96 T CB -1.082 67.775 68.868 -0.020 0.000 0.862 96 T HN 0.026 8.079 8.240 -0.311 0.000 0.438 97 E N 1.088 121.277 120.200 -0.019 0.000 2.058 97 E HA -0.250 4.156 4.350 0.094 0.000 0.194 97 E C 2.452 179.058 176.600 0.011 0.000 0.997 97 E CA 2.945 59.375 56.400 0.050 0.000 0.801 97 E CB -0.969 28.780 29.700 0.083 0.000 0.746 97 E HN 0.188 8.514 8.360 -0.057 0.000 0.450 98 L N -0.814 120.260 121.223 -0.247 0.000 2.127 98 L HA -0.370 3.248 4.340 -1.203 0.000 0.211 98 L C 2.004 178.636 176.870 -0.397 0.000 1.089 98 L CA 2.944 57.309 54.840 -0.791 0.000 0.757 98 L CB -0.167 41.232 42.059 -1.099 0.000 0.899 98 L HN -0.518 7.567 8.230 -0.241 0.000 0.434 99 V N -0.786 118.993 119.914 -0.225 0.000 2.331 99 V HA -0.402 3.575 4.120 -0.239 0.000 0.242 99 V C 2.075 178.129 176.094 -0.067 0.000 1.034 99 V CA 3.529 65.701 62.300 -0.214 0.000 1.027 99 V CB -0.668 30.927 31.823 -0.380 0.000 0.667 99 V HN -0.410 7.535 8.190 -0.192 0.130 0.457 100 E N -1.791 118.452 120.200 0.070 0.000 2.463 100 E HA -0.239 4.431 4.350 0.107 -0.255 0.201 100 E C 1.735 178.402 176.600 0.111 0.000 1.045 100 E CA 1.960 58.429 56.400 0.115 0.000 0.872 100 E CB -0.358 29.437 29.700 0.159 0.000 0.797 100 E HN 0.007 8.425 8.360 0.096 0.000 0.538 101 F N 0.129 120.047 119.950 -0.054 0.000 2.317 101 F HA -0.091 4.429 4.527 -0.011 0.000 0.290 101 F C 1.048 176.812 175.800 -0.061 0.000 1.075 101 F CA 2.136 60.109 58.000 -0.045 0.000 1.380 101 F CB 0.864 39.871 39.000 0.011 0.000 1.093 101 F HN -0.496 7.692 8.300 0.146 0.200 0.524 102 Y N 0.489 120.717 120.300 -0.120 0.000 2.207 102 Y HA -0.329 4.147 4.550 -0.303 -0.107 0.287 102 Y C 2.685 178.385 175.900 -0.333 0.000 1.156 102 Y CA 2.477 60.418 58.100 -0.264 0.000 1.182 102 Y CB -0.576 37.739 38.460 -0.241 0.000 0.979 102 Y HN -0.646 7.648 8.280 0.024 0.000 0.521 103 Q N -3.569 116.148 119.800 -0.137 0.000 2.376 103 Q HA -0.292 3.920 4.340 -0.212 0.000 0.211 103 Q C 1.027 176.931 176.000 -0.160 0.000 0.986 103 Q CA 2.232 57.935 55.803 -0.165 0.000 0.886 103 Q CB -0.419 28.256 28.738 -0.104 0.000 0.927 103 Q HN -0.596 7.593 8.270 -0.110 0.016 0.457 104 Q N -4.765 114.900 119.800 -0.224 0.000 2.402 104 Q HA 0.049 4.293 4.340 -0.159 0.000 0.231 104 Q C -0.162 175.666 176.000 -0.285 0.000 0.888 104 Q CA 0.562 56.224 55.803 -0.235 0.000 0.938 104 Q CB 2.005 30.597 28.738 -0.242 0.000 1.086 104 Q HN -0.398 7.512 8.270 -0.286 0.189 0.543 105 N N 0.501 118.960 118.700 -0.401 0.000 2.469 105 N HA 0.120 4.719 4.740 -0.235 0.000 0.253 105 N C -1.296 174.157 175.510 -0.095 0.000 0.970 105 N CA -0.617 52.249 53.050 -0.306 0.000 0.940 105 N CB 1.348 39.509 38.487 -0.543 0.000 1.128 105 N HN -0.326 7.659 8.380 -0.484 0.105 0.503 106 S N 3.688 119.332 115.700 -0.094 0.000 2.575 106 S HA -0.187 4.202 4.470 -0.135 0.000 0.295 106 S C 1.138 175.709 174.600 -0.048 0.000 1.267 106 S CA 1.793 59.936 58.200 -0.095 0.000 1.074 106 S CB 0.534 63.673 63.200 -0.102 0.000 0.829 106 S HN 0.546 8.791 8.310 -0.109 0.000 0.497 107 L N 6.758 127.907 121.223 -0.124 0.000 2.447 107 L HA -0.360 3.948 4.340 -0.052 0.000 0.225 107 L C 0.907 177.754 176.870 -0.037 0.000 1.148 107 L CA 3.190 57.951 54.840 -0.132 0.000 0.808 107 L CB -0.553 41.342 42.059 -0.273 0.000 0.928 107 L HN 0.417 8.525 8.230 -0.203 0.000 0.448 108 K N -1.550 118.817 120.400 -0.054 0.000 2.211 108 K HA -0.387 4.172 4.320 0.005 -0.236 0.204 108 K C 2.169 178.766 176.600 -0.006 0.000 1.047 108 K CA 2.795 59.068 56.287 -0.023 0.000 0.935 108 K CB -1.203 31.270 32.500 -0.046 0.000 0.728 108 K HN -0.035 8.086 8.250 -0.093 0.074 0.452 109 D N 0.039 120.434 120.400 -0.008 0.000 2.104 109 D HA -0.208 4.429 4.640 -0.005 0.000 0.194 109 D C 1.421 177.702 176.300 -0.031 0.000 0.994 109 D CA 2.949 56.947 54.000 -0.004 0.000 0.830 109 D CB 0.146 40.958 40.800 0.021 0.000 0.959 109 D HN -0.131 8.096 8.370 -0.006 0.139 0.452 110 C N -2.422 116.825 119.300 -0.089 0.000 2.568 110 C HA -0.052 4.313 4.460 -0.158 0.000 0.284 110 C C 1.257 176.090 174.990 -0.261 0.000 1.338 110 C CA 1.121 59.988 59.018 -0.252 0.000 1.724 110 C CB 2.098 29.558 27.740 -0.467 0.000 2.131 110 C HN -0.688 7.506 8.230 -0.060 0.000 0.513 111 F N 1.192 121.158 119.950 0.025 0.000 2.509 111 F HA 0.142 4.681 4.527 0.020 0.000 0.344 111 F C -0.408 175.388 175.800 -0.006 0.000 1.197 111 F CA -2.500 55.502 58.000 0.003 0.000 1.294 111 F CB -2.465 36.517 39.000 -0.030 0.000 1.643 111 F HN 0.515 8.705 8.300 -0.183 0.000 0.596 112 K N 0.670 121.157 120.400 0.145 0.000 2.184 112 K HA -0.490 4.034 4.320 0.057 -0.170 0.210 112 K C 0.901 177.562 176.600 0.103 0.000 1.048 112 K CA 2.921 59.262 56.287 0.090 0.000 0.931 112 K CB -0.961 31.582 32.500 0.072 0.000 0.718 112 K HN -0.636 7.642 8.250 0.123 0.045 0.465 113 S N -0.243 115.540 115.700 0.138 0.000 2.353 113 S HA -0.203 4.342 4.470 0.125 0.000 0.222 113 S C 0.701 175.410 174.600 0.181 0.000 1.035 113 S CA 2.311 60.594 58.200 0.139 0.000 1.025 113 S CB 0.013 63.280 63.200 0.112 0.000 0.902 113 S HN -0.263 8.120 8.310 0.169 0.029 0.440 114 L N 1.416 122.713 121.223 0.123 0.000 2.401 114 L HA -0.036 4.319 4.340 0.025 0.000 0.283 114 L C -0.443 176.298 176.870 -0.216 0.000 1.151 114 L CA 0.601 55.414 54.840 -0.045 0.000 0.942 114 L CB -0.212 41.808 42.059 -0.066 0.000 1.283 114 L HN -0.253 7.989 8.230 0.152 0.079 0.442 115 D N 5.407 125.606 120.400 -0.335 0.000 2.663 115 D HA 0.104 4.653 4.640 -0.152 0.000 0.243 115 D C -0.650 175.410 176.300 -0.399 0.000 1.218 115 D CA 0.510 54.356 54.000 -0.256 0.000 0.846 115 D CB -0.362 40.385 40.800 -0.089 0.000 1.014 115 D HN 0.046 8.215 8.370 -0.334 0.000 0.476 116 T N -2.529 111.719 114.554 -0.511 0.000 2.853 116 T HA 0.204 4.363 4.350 -0.319 0.000 0.311 116 T C -1.279 173.205 174.700 -0.361 0.000 1.307 116 T CA -0.971 60.865 62.100 -0.440 0.000 1.019 116 T CB 2.130 70.657 68.868 -0.568 0.000 1.264 116 T HN -1.002 6.808 8.240 -0.505 0.127 0.497 117 T N 2.590 116.960 114.554 -0.308 0.000 2.940 117 T HA 0.207 4.341 4.350 -0.361 0.000 0.288 117 T C -0.935 173.545 174.700 -0.366 0.000 1.045 117 T CA -2.533 59.376 62.100 -0.318 0.000 1.018 117 T CB 1.525 70.250 68.868 -0.238 0.000 1.151 117 T HN 0.017 8.090 8.240 -0.280 0.000 0.529 118 L N 1.764 122.700 121.223 -0.478 0.000 2.810 118 L HA -0.277 3.719 4.340 -0.573 0.000 0.279 118 L C 0.636 177.270 176.870 -0.394 0.000 1.144 118 L CA 1.522 55.965 54.840 -0.662 0.000 0.998 118 L CB -1.317 39.926 42.059 -1.359 0.000 1.342 118 L HN 0.441 8.380 8.230 -0.485 0.000 0.473 119 Q N 2.991 122.568 119.800 -0.372 0.000 2.134 119 Q HA -0.107 3.926 4.340 -0.511 0.000 0.195 119 Q C 0.109 175.706 176.000 -0.671 0.000 0.958 119 Q CA 2.278 57.636 55.803 -0.743 0.000 0.840 119 Q CB 1.797 29.755 28.738 -1.301 0.000 0.918 119 Q HN -0.222 7.870 8.270 -0.297 0.000 0.467 120 F N -6.100 114.044 119.950 0.324 0.000 2.581 120 F HA 0.435 5.119 4.527 0.261 0.000 0.311 120 F C -2.960 172.890 175.800 0.084 0.000 1.113 120 F CA -3.481 54.666 58.000 0.246 0.000 0.935 120 F CB 1.045 40.104 39.000 0.097 0.000 1.232 120 F HN -0.770 7.496 8.300 -0.058 0.000 0.445 121 P HA 0.045 2.973 4.420 -2.620 -0.079 0.306 121 P C -0.251 176.882 177.300 -0.278 0.000 1.301 121 P CA -0.368 62.258 63.100 -0.790 0.000 0.744 121 P CB 1.007 32.665 31.700 -0.070 0.000 1.400 122 F N -0.018 119.791 119.950 -0.237 0.000 2.219 122 F HA -0.075 4.398 4.527 -0.090 0.000 0.294 122 F C -0.059 175.737 175.800 -0.005 0.000 1.086 122 F CA 2.161 60.115 58.000 -0.076 0.000 1.330 122 F CB 1.086 40.083 39.000 -0.006 0.000 1.047 122 F HN -0.019 8.333 8.300 0.086 0.000 0.495 123 K N -2.746 117.478 120.400 -0.294 0.000 2.017 123 K HA -0.062 3.803 4.320 -0.758 0.000 0.207 123 K C 0.549 177.028 176.600 -0.201 0.000 1.035 123 K CA 2.309 58.368 56.287 -0.380 0.000 0.947 123 K CB 1.202 33.655 32.500 -0.078 0.000 0.749 123 K HN -0.327 7.986 8.250 0.105 0.000 0.443 124 E N -4.533 115.634 120.200 -0.055 0.000 2.380 124 E HA 0.202 4.527 4.350 -0.040 0.000 0.281 124 E C -2.815 173.836 176.600 0.084 0.000 0.999 124 E CA -2.189 54.202 56.400 -0.014 0.000 0.800 124 E CB 2.736 32.416 29.700 -0.033 0.000 1.228 124 E HN -0.686 7.677 8.360 0.005 0.000 0.436 125 P HA 0.015 4.617 4.420 0.303 0.000 0.296 125 P C -1.695 175.704 177.300 0.165 0.000 1.295 125 P CA -0.187 63.051 63.100 0.229 0.000 0.754 125 P CB 0.670 32.561 31.700 0.318 0.000 1.311 126 E N -1.007 119.299 120.200 0.178 0.000 2.303 126 E HA 0.208 4.619 4.350 0.102 0.000 0.254 126 E C -1.356 175.304 176.600 0.099 0.000 0.979 126 E CA -0.926 55.550 56.400 0.125 0.000 0.843 126 E CB 2.062 31.841 29.700 0.133 0.000 1.245 126 E HN 0.301 8.793 8.360 0.220 0.000 0.413 127 K N -3.348 117.095 120.400 0.072 0.000 2.555 127 K HA 0.177 4.535 4.320 0.063 0.000 0.279 127 K C -1.014 175.613 176.600 0.045 0.000 0.986 127 K CA -0.760 55.560 56.287 0.056 0.000 0.880 127 K CB 0.973 33.496 32.500 0.040 0.000 1.474 127 K HN -0.050 8.240 8.250 0.068 0.000 0.433 128 R N 0.716 121.238 120.500 0.037 0.000 3.422 128 R HA -0.298 4.058 4.340 0.026 0.000 0.267 128 R C -1.007 175.312 176.300 0.032 0.000 1.074 128 R CA 0.577 56.695 56.100 0.030 0.000 0.718 128 R CB -2.010 28.305 30.300 0.024 0.000 1.157 128 R HN 0.676 8.968 8.270 0.037 0.000 0.440 129 T N -3.452 111.124 114.554 0.037 0.000 3.622 129 T HA -0.425 3.950 4.350 0.042 0.000 0.380 129 T C -0.600 174.123 174.700 0.038 0.000 0.764 129 T CA 0.671 62.793 62.100 0.036 0.000 1.908 129 T CB -0.738 68.146 68.868 0.026 0.000 1.771 129 T HN -0.003 8.254 8.240 0.041 0.008 0.706 130 I N 2.547 123.145 120.570 0.046 0.000 2.533 130 I HA -0.117 4.075 4.170 0.037 0.000 0.284 130 I C -1.022 175.128 176.117 0.055 0.000 1.109 130 I CA 1.012 62.340 61.300 0.046 0.000 1.412 130 I CB 0.063 38.092 38.000 0.048 0.000 1.396 130 I HN -0.479 7.759 8.210 0.052 0.003 0.543 131 S N 8.668 124.398 115.700 0.049 0.000 2.570 131 S HA 0.186 4.698 4.470 0.070 0.000 0.270 131 S C -1.188 173.441 174.600 0.048 0.000 1.149 131 S CA -0.489 57.745 58.200 0.056 0.000 0.837 131 S CB 2.338 65.570 63.200 0.053 0.000 1.124 131 S HN 0.111 8.445 8.310 0.040 0.000 0.465 132 R N 1.805 122.338 120.500 0.055 0.000 2.358 132 R HA 0.250 4.612 4.340 0.036 0.000 0.309 132 R C -0.478 175.850 176.300 0.047 0.000 1.026 132 R CA -0.867 55.260 56.100 0.045 0.000 0.909 132 R CB -0.109 30.218 30.300 0.044 0.000 1.153 132 R HN 0.332 8.642 8.270 0.068 0.000 0.515 133 S N 2.216 117.939 115.700 0.039 0.000 2.584 133 S HA -0.099 4.398 4.470 0.046 0.000 0.270 133 S C 0.593 175.213 174.600 0.034 0.000 1.346 133 S CA 0.371 58.594 58.200 0.038 0.000 1.018 133 S CB 0.648 63.866 63.200 0.030 0.000 0.899 133 S HN 0.081 8.411 8.310 0.033 0.000 0.542 134 G N 2.742 111.561 108.800 0.033 0.000 3.102 134 G HA2 0.140 4.115 3.960 0.026 0.000 0.345 134 G HA3 0.140 4.117 3.960 0.029 0.000 0.345 134 G C -2.074 172.837 174.900 0.018 0.000 1.200 134 G CA -1.303 43.813 45.100 0.027 0.000 1.163 134 G HN 0.115 8.426 8.290 0.035 0.000 0.465 135 P HA 0.076 4.502 4.420 0.010 0.000 0.271 135 P C -0.157 177.148 177.300 0.009 0.000 1.233 135 P CA -0.119 62.987 63.100 0.011 0.000 0.764 135 P CB 0.301 32.007 31.700 0.010 0.000 0.825 136 S N 0.815 116.518 115.700 0.006 0.000 3.486 136 S HA -0.374 4.097 4.470 0.001 0.000 0.371 136 S C -1.448 173.156 174.600 0.006 0.000 1.001 136 S CA 1.058 59.260 58.200 0.004 0.000 1.164 136 S CB -0.129 63.073 63.200 0.003 0.000 0.911 136 S HN 0.444 8.757 8.310 0.005 0.000 0.472 137 S N -0.039 115.666 115.700 0.008 0.000 2.614 137 S HA 0.193 4.670 4.470 0.011 0.000 0.288 137 S C -1.146 173.461 174.600 0.012 0.000 1.137 137 S CA -0.106 58.101 58.200 0.012 0.000 0.992 137 S CB 1.419 64.629 63.200 0.016 0.000 1.026 137 S HN -0.687 7.616 8.310 0.007 0.012 0.486 138 G N 0.000 108.808 108.800 0.014 0.000 5.446 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 138 G CA 0.000 45.108 45.100 0.013 0.000 0.502 138 G HN 0.000 8.299 8.290 0.015 0.000 0.925