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 2crp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPEK PAKTQKTSLD EALQWRDSLD KLLQNNYGLA SFKSFLKSEF DATA SEQUENCE SEENLEFWIA CEDYKKIKSP AKMAEKAKQI YEEFIQTEAP KEVNIDHFTK DATA SEQUENCE DITMKNLVEP SLSSFDMAQK RIHALMEKDS LPRFVRSEFY QELISGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 2.615 118.315 115.700 0.001 0.000 2.776 2 S HA 0.144 4.615 4.470 0.001 0.000 0.284 2 S C -0.677 173.924 174.600 0.001 0.000 1.160 2 S CA -0.025 58.175 58.200 0.001 0.000 1.051 2 S CB 2.392 65.593 63.200 0.001 0.000 1.037 2 S HN 0.010 8.320 8.310 0.001 0.000 0.485 3 S N 5.007 120.708 115.700 0.001 0.000 2.525 3 S HA 0.010 4.481 4.470 0.001 0.000 0.285 3 S C 0.375 174.976 174.600 0.002 0.000 1.283 3 S CA 0.577 58.778 58.200 0.001 0.000 1.072 3 S CB 0.694 63.894 63.200 0.001 0.000 0.867 3 S HN 0.171 8.482 8.310 0.001 0.000 0.492 4 G N 2.501 111.302 108.800 0.002 0.000 2.563 4 G HA2 0.227 4.188 3.960 0.002 0.000 0.302 4 G HA3 0.227 4.188 3.960 0.002 0.000 0.302 4 G C -1.448 173.453 174.900 0.002 0.000 1.301 4 G CA -0.310 44.791 45.100 0.002 0.000 0.965 4 G HN -0.138 8.153 8.290 0.002 0.000 0.480 5 S N 0.786 116.487 115.700 0.002 0.000 2.614 5 S HA 0.210 4.681 4.470 0.002 0.000 0.288 5 S C 0.203 174.805 174.600 0.003 0.000 1.137 5 S CA -0.752 57.449 58.200 0.002 0.000 0.992 5 S CB 1.145 64.346 63.200 0.002 0.000 1.026 5 S HN 0.101 8.412 8.310 0.002 0.000 0.486 6 S N 4.952 120.654 115.700 0.003 0.000 2.641 6 S HA 0.265 4.737 4.470 0.003 0.000 0.261 6 S C -0.423 174.179 174.600 0.003 0.000 1.257 6 S CA -0.067 58.134 58.200 0.003 0.000 0.983 6 S CB 0.824 64.026 63.200 0.003 0.000 0.990 6 S HN 0.196 8.507 8.310 0.003 0.000 0.572 7 G N -0.122 108.680 108.800 0.004 0.000 2.677 7 G HA2 0.423 4.386 3.960 0.004 0.000 0.291 7 G HA3 0.423 4.386 3.960 0.004 0.000 0.291 7 G C -2.744 172.159 174.900 0.005 0.000 1.435 7 G CA -0.927 44.176 45.100 0.004 0.000 0.826 7 G HN 0.428 8.720 8.290 0.004 0.000 0.491 8 P HA 0.539 4.963 4.420 0.006 0.000 0.282 8 P C -1.313 175.991 177.300 0.006 0.000 1.286 8 P CA -0.072 63.032 63.100 0.006 0.000 0.777 8 P CB 1.533 33.237 31.700 0.007 0.000 1.184 9 E N -1.698 118.506 120.200 0.007 0.000 2.446 9 E HA 0.361 4.715 4.350 0.007 0.000 0.267 9 E C -1.265 175.340 176.600 0.009 0.000 0.955 9 E CA -0.872 55.532 56.400 0.007 0.000 0.842 9 E CB 2.376 32.080 29.700 0.007 0.000 1.504 9 E HN 0.162 8.527 8.360 0.007 0.000 0.438 10 K N 0.971 121.376 120.400 0.009 0.000 2.203 10 K HA 0.425 4.752 4.320 0.011 0.000 0.251 10 K C -1.926 174.680 176.600 0.011 0.000 0.944 10 K CA -1.453 54.840 56.287 0.010 0.000 0.829 10 K CB 0.452 32.958 32.500 0.010 0.000 1.125 10 K HN 0.253 8.508 8.250 0.008 0.000 0.430 11 P HA 0.360 4.788 4.420 0.013 0.000 0.288 11 P C -1.687 175.621 177.300 0.013 0.000 1.291 11 P CA -0.580 62.529 63.100 0.014 0.000 0.766 11 P CB 0.908 32.619 31.700 0.017 0.000 1.242 12 A N -1.469 121.359 122.820 0.013 0.000 2.443 12 A HA 0.609 4.935 4.320 0.010 0.000 0.278 12 A C -0.897 176.694 177.584 0.012 0.000 1.252 12 A CA -0.463 51.581 52.037 0.011 0.000 0.816 12 A CB 1.971 20.976 19.000 0.009 0.000 1.369 12 A HN 0.449 8.608 8.150 0.015 0.000 0.446 13 K N -1.398 119.007 120.400 0.009 0.000 2.346 13 K HA 0.233 4.560 4.320 0.011 0.000 0.238 13 K C -1.230 175.370 176.600 0.001 0.000 1.039 13 K CA -0.383 55.908 56.287 0.006 0.000 0.861 13 K CB 1.311 33.813 32.500 0.004 0.000 1.278 13 K HN 0.033 8.287 8.250 0.007 0.000 0.460 14 T N -0.165 114.385 114.554 -0.006 0.000 2.686 14 T HA -0.041 4.302 4.350 -0.013 0.000 0.308 14 T C -1.789 172.893 174.700 -0.031 0.000 1.667 14 T CA -0.294 61.798 62.100 -0.013 0.000 0.987 14 T CB 0.684 69.550 68.868 -0.003 0.000 1.652 14 T HN -0.121 8.115 8.240 -0.008 0.000 0.496 15 Q N 0.902 120.681 119.800 -0.035 0.000 2.730 15 Q HA -0.135 4.161 4.340 -0.072 0.000 0.255 15 Q C -0.830 175.117 176.000 -0.088 0.000 1.155 15 Q CA 1.431 57.198 55.803 -0.060 0.000 1.035 15 Q CB 0.732 29.444 28.738 -0.044 0.000 1.335 15 Q HN 0.328 8.583 8.270 -0.024 0.000 0.556 16 K N -0.656 119.652 120.400 -0.153 0.000 2.642 16 K HA 0.229 4.456 4.320 -0.155 0.000 0.214 16 K C -0.525 175.979 176.600 -0.161 0.000 1.451 16 K CA -0.288 55.844 56.287 -0.258 0.000 0.917 16 K CB 1.762 33.871 32.500 -0.651 0.000 1.779 16 K HN 0.073 8.234 8.250 -0.149 0.000 0.447 17 T N -0.009 114.428 114.554 -0.195 0.000 3.012 17 T HA 0.300 4.645 4.350 -0.008 0.000 0.330 17 T C -1.820 172.809 174.700 -0.118 0.000 1.321 17 T CA -0.584 61.478 62.100 -0.062 0.000 1.067 17 T CB 2.334 71.279 68.868 0.128 0.000 1.235 17 T HN -0.117 7.956 8.240 -0.278 0.000 0.479 18 S N 2.608 118.229 115.700 -0.133 0.000 2.681 18 S HA 0.270 4.668 4.470 -0.120 0.000 0.299 18 S C 0.739 175.221 174.600 -0.196 0.000 1.113 18 S CA -1.591 56.526 58.200 -0.138 0.000 1.013 18 S CB 1.987 65.125 63.200 -0.103 0.000 1.076 18 S HN 0.108 8.341 8.310 -0.129 0.000 0.534 19 L N 3.671 124.797 121.223 -0.161 0.000 1.971 19 L HA -0.241 3.970 4.340 -0.216 0.000 0.215 19 L C 1.330 178.087 176.870 -0.188 0.000 1.072 19 L CA 3.595 58.330 54.840 -0.175 0.000 0.758 19 L CB -0.153 41.835 42.059 -0.118 0.000 0.889 19 L HN 0.657 8.813 8.230 -0.125 0.000 0.433 20 D N -4.051 116.264 120.400 -0.140 0.000 2.357 20 D HA -0.301 4.275 4.640 -0.107 0.000 0.216 20 D C 1.688 177.886 176.300 -0.170 0.000 0.973 20 D CA 2.756 56.682 54.000 -0.123 0.000 0.912 20 D CB 0.215 40.965 40.800 -0.083 0.000 0.900 20 D HN 0.293 8.594 8.370 -0.116 0.000 0.501 21 E N -0.805 119.245 120.200 -0.249 0.000 2.065 21 E HA -0.087 4.114 4.350 -0.249 0.000 0.191 21 E C 1.938 178.092 176.600 -0.743 0.000 0.960 21 E CA 1.798 57.982 56.400 -0.360 0.000 0.824 21 E CB 0.195 29.724 29.700 -0.286 0.000 0.793 21 E HN -0.530 7.467 8.360 -0.240 0.220 0.459 22 A N -0.076 122.201 122.820 -0.904 0.000 2.009 22 A HA -0.259 2.527 4.320 -2.556 0.000 0.222 22 A C 2.639 179.883 177.584 -0.567 0.000 1.175 22 A CA 2.895 54.196 52.037 -1.226 0.000 0.651 22 A CB -0.749 17.773 19.000 -0.797 0.000 0.815 22 A HN 0.180 7.941 8.150 -0.649 0.000 0.459 23 L N -3.860 117.184 121.223 -0.298 0.000 2.109 23 L HA -0.215 4.184 4.340 0.098 0.000 0.207 23 L C 2.791 179.631 176.870 -0.050 0.000 1.086 23 L CA 2.383 57.188 54.840 -0.060 0.000 0.760 23 L CB -0.417 41.610 42.059 -0.053 0.000 0.910 23 L HN -0.591 7.409 8.230 -0.334 0.029 0.437 24 Q N -1.395 118.320 119.800 -0.142 0.000 2.308 24 Q HA -0.284 4.244 4.340 0.007 -0.183 0.209 24 Q C 2.004 178.094 176.000 0.149 0.000 0.985 24 Q CA 2.749 58.540 55.803 -0.020 0.000 0.881 24 Q CB -0.413 28.307 28.738 -0.031 0.000 0.917 24 Q HN 0.365 8.367 8.270 -0.255 0.116 0.443 25 W N -2.644 118.681 121.300 0.042 0.000 2.519 25 W HA 0.033 4.782 4.660 -0.039 -0.113 0.266 25 W C 1.712 178.210 176.519 -0.035 0.000 1.253 25 W CA 0.189 57.536 57.345 0.004 0.000 1.274 25 W CB -0.818 28.681 29.460 0.066 0.000 1.114 25 W HN -0.804 7.167 8.180 -0.085 0.158 0.596 26 R N -1.866 118.744 120.500 0.184 0.000 2.075 26 R HA -0.332 4.019 4.340 0.018 0.000 0.232 26 R C 1.902 178.221 176.300 0.032 0.000 1.126 26 R CA 3.010 59.142 56.100 0.054 0.000 0.963 26 R CB -0.090 30.218 30.300 0.012 0.000 0.858 26 R HN -0.104 8.102 8.270 0.177 0.170 0.435 27 D N -1.319 119.110 120.400 0.048 0.000 2.087 27 D HA -0.134 4.520 4.640 0.023 0.000 0.192 27 D C 0.638 176.961 176.300 0.039 0.000 0.993 27 D CA 2.131 56.153 54.000 0.037 0.000 0.828 27 D CB 0.446 41.271 40.800 0.041 0.000 0.968 27 D HN -0.466 7.942 8.370 0.064 0.000 0.448 28 S N -2.581 113.152 115.700 0.056 0.000 2.557 28 S HA 0.282 4.778 4.470 0.043 0.000 0.291 28 S C -0.020 174.577 174.600 -0.006 0.000 1.116 28 S CA -1.444 56.785 58.200 0.049 0.000 0.992 28 S CB 1.867 65.115 63.200 0.079 0.000 1.028 28 S HN -0.818 7.541 8.310 0.081 0.000 0.484 29 L N 5.613 126.769 121.223 -0.112 0.000 2.042 29 L HA -0.207 3.905 4.340 -0.381 0.000 0.210 29 L C 1.152 177.804 176.870 -0.363 0.000 1.076 29 L CA 2.949 57.569 54.840 -0.366 0.000 0.749 29 L CB 0.151 41.830 42.059 -0.632 0.000 0.893 29 L HN 0.521 8.713 8.230 -0.064 0.000 0.432 30 D N -1.832 118.516 120.400 -0.087 0.000 2.230 30 D HA -0.450 4.160 4.640 -0.050 0.000 0.189 30 D C 2.208 178.457 176.300 -0.085 0.000 1.006 30 D CA 3.949 57.959 54.000 0.017 0.000 0.853 30 D CB -0.388 40.531 40.800 0.199 0.000 0.959 30 D HN 0.266 8.686 8.370 0.095 0.007 0.449 31 K N -2.095 118.312 120.400 0.011 0.000 2.127 31 K HA -0.376 4.019 4.320 0.126 0.000 0.212 31 K C 2.558 179.071 176.600 -0.144 0.000 1.050 31 K CA 2.873 59.222 56.287 0.104 0.000 0.929 31 K CB -0.528 32.164 32.500 0.320 0.000 0.715 31 K HN -0.257 8.027 8.250 0.055 0.000 0.457 32 L N -0.837 120.068 121.223 -0.530 0.000 1.948 32 L HA -0.285 2.634 4.340 -2.367 0.000 0.212 32 L C 1.630 178.006 176.870 -0.824 0.000 1.074 32 L CA 2.779 56.885 54.840 -1.223 0.000 0.753 32 L CB -0.121 41.270 42.059 -1.112 0.000 0.888 32 L HN -0.299 7.604 8.230 -0.347 0.119 0.432 33 L N -4.154 116.658 121.223 -0.686 0.000 2.021 33 L HA -0.476 3.589 4.340 -0.458 0.000 0.215 33 L C 2.472 179.228 176.870 -0.191 0.000 1.074 33 L CA 2.494 57.031 54.840 -0.505 0.000 0.760 33 L CB -0.571 40.951 42.059 -0.895 0.000 0.889 33 L HN -0.722 7.049 8.230 -0.766 0.000 0.433 34 Q N -4.413 115.330 119.800 -0.095 0.000 2.112 34 Q HA -0.319 4.102 4.340 0.134 0.000 0.206 34 Q C 0.946 176.960 176.000 0.024 0.000 0.987 34 Q CA 1.908 57.740 55.803 0.048 0.000 0.858 34 Q CB 0.195 28.981 28.738 0.080 0.000 0.905 34 Q HN -0.011 8.167 8.270 -0.152 0.001 0.420 35 N N -0.043 118.634 118.700 -0.038 0.000 2.452 35 N HA -0.028 4.787 4.740 0.125 0.000 0.266 35 N C 0.105 175.617 175.510 0.004 0.000 1.175 35 N CA 0.786 53.865 53.050 0.049 0.000 0.945 35 N CB 0.679 39.280 38.487 0.190 0.000 1.063 35 N HN -0.557 7.649 8.380 -0.141 0.089 0.472 36 N N 5.176 123.930 118.700 0.091 0.000 2.069 36 N HA -0.397 4.375 4.740 0.053 0.000 0.191 36 N C 1.216 176.805 175.510 0.131 0.000 1.031 36 N CA 3.159 56.267 53.050 0.095 0.000 0.852 36 N CB -0.170 38.389 38.487 0.120 0.000 1.018 36 N HN 0.542 8.992 8.380 0.117 0.000 0.423 37 Y N -0.046 120.289 120.300 0.059 0.000 2.089 37 Y HA -0.320 4.286 4.550 0.095 0.000 0.282 37 Y C 1.912 177.821 175.900 0.014 0.000 1.139 37 Y CA 3.762 61.925 58.100 0.105 0.000 1.123 37 Y CB -0.542 38.057 38.460 0.231 0.000 0.980 37 Y HN 0.128 8.615 8.280 0.346 0.000 0.493 38 G N -1.918 106.799 108.800 -0.138 0.000 2.440 38 G HA2 -0.435 3.213 3.960 -0.520 0.000 0.218 38 G HA3 -0.435 2.384 3.960 -1.901 0.000 0.218 38 G C 1.046 175.614 174.900 -0.554 0.000 1.154 38 G CA 1.811 46.420 45.100 -0.818 0.000 0.767 38 G HN 0.051 8.384 8.290 0.071 0.000 0.552 39 L N 2.130 123.122 121.223 -0.385 0.000 1.961 39 L HA -0.357 3.826 4.340 -0.262 0.000 0.210 39 L C 1.431 178.214 176.870 -0.145 0.000 1.072 39 L CA 2.934 57.636 54.840 -0.230 0.000 0.749 39 L CB -0.555 41.429 42.059 -0.125 0.000 0.889 39 L HN 0.226 8.145 8.230 -0.326 0.115 0.432 40 A N -2.315 120.445 122.820 -0.100 0.000 1.896 40 A HA -0.548 3.741 4.320 -0.051 0.000 0.220 40 A C 2.224 179.742 177.584 -0.109 0.000 1.206 40 A CA 3.399 55.392 52.037 -0.074 0.000 0.647 40 A CB -1.222 17.758 19.000 -0.034 0.000 0.828 40 A HN 0.012 8.118 8.150 -0.074 0.000 0.455 41 S N -1.720 113.895 115.700 -0.140 0.000 2.355 41 S HA -0.294 4.176 4.470 0.000 0.000 0.222 41 S C 1.784 176.217 174.600 -0.279 0.000 1.031 41 S CA 3.638 61.791 58.200 -0.079 0.000 0.993 41 S CB 0.041 63.297 63.200 0.093 0.000 0.859 41 S HN -0.614 7.591 8.310 -0.177 -0.001 0.453 42 F N 3.394 122.924 119.950 -0.700 0.000 2.091 42 F HA -0.482 3.070 4.527 -1.625 0.000 0.299 42 F C 1.275 176.779 175.800 -0.492 0.000 1.103 42 F CA 2.788 60.215 58.000 -0.954 0.000 1.228 42 F CB -0.141 38.341 39.000 -0.862 0.000 0.984 42 F HN 0.224 8.142 8.300 -0.340 0.178 0.477 43 K N -1.861 118.305 120.400 -0.389 0.000 1.987 43 K HA -0.583 3.459 4.320 -0.463 0.000 0.216 43 K C 2.100 178.502 176.600 -0.331 0.000 1.051 43 K CA 4.044 60.117 56.287 -0.356 0.000 0.942 43 K CB -0.459 31.934 32.500 -0.178 0.000 0.722 43 K HN 0.277 8.385 8.250 -0.232 0.003 0.444 44 S N -0.555 114.998 115.700 -0.246 0.000 2.381 44 S HA -0.366 4.012 4.470 -0.154 0.000 0.230 44 S C 1.847 176.235 174.600 -0.354 0.000 1.052 44 S CA 3.258 61.325 58.200 -0.221 0.000 1.068 44 S CB -0.338 62.789 63.200 -0.121 0.000 0.918 44 S HN -0.810 7.382 8.310 -0.197 0.000 0.448 45 F N 2.088 121.628 119.950 -0.683 0.000 2.087 45 F HA -0.396 3.635 4.527 -0.827 0.000 0.299 45 F C 1.264 176.786 175.800 -0.463 0.000 1.100 45 F CA 3.666 61.261 58.000 -0.675 0.000 1.226 45 F CB -0.136 38.542 39.000 -0.537 0.000 0.983 45 F HN -0.519 7.521 8.300 -0.432 0.000 0.479 46 L N -2.371 118.559 121.223 -0.488 0.000 1.994 46 L HA -0.544 3.433 4.340 -0.606 0.000 0.208 46 L C 2.337 178.960 176.870 -0.412 0.000 1.071 46 L CA 2.929 57.463 54.840 -0.510 0.000 0.745 46 L CB -0.598 41.182 42.059 -0.464 0.000 0.892 46 L HN -0.399 7.485 8.230 -0.444 0.080 0.431 47 K N -1.284 118.939 120.400 -0.294 0.000 2.163 47 K HA -0.421 3.820 4.320 -0.132 0.000 0.210 47 K C 3.056 179.558 176.600 -0.164 0.000 1.048 47 K CA 3.246 59.427 56.287 -0.178 0.000 0.928 47 K CB -0.551 31.873 32.500 -0.126 0.000 0.716 47 K HN -0.187 7.883 8.250 -0.300 0.000 0.459 48 S N -1.656 113.896 115.700 -0.245 0.000 2.387 48 S HA -0.122 4.298 4.470 -0.083 0.000 0.226 48 S C 0.901 175.351 174.600 -0.249 0.000 1.026 48 S CA 2.523 60.607 58.200 -0.193 0.000 0.972 48 S CB 0.076 63.158 63.200 -0.197 0.000 0.814 48 S HN -0.400 7.698 8.310 -0.325 0.018 0.477 49 E N 0.289 120.172 120.200 -0.528 0.000 2.403 49 E HA -0.052 3.882 4.350 -0.694 0.000 0.187 49 E C -0.798 175.016 176.600 -1.309 0.000 1.073 49 E CA -0.569 55.322 56.400 -0.848 0.000 0.888 49 E CB -0.325 28.822 29.700 -0.922 0.000 1.035 49 E HN -0.388 7.500 8.360 -0.618 0.101 0.471 50 F N -8.162 111.690 119.950 -0.165 0.000 3.105 50 F HA -0.320 4.145 4.527 -0.104 0.000 0.280 50 F C -0.389 175.349 175.800 -0.105 0.000 0.894 50 F CA 0.214 58.146 58.000 -0.113 0.000 0.992 50 F CB -3.276 35.674 39.000 -0.084 0.000 1.047 50 F HN -0.699 7.293 8.300 -0.165 0.208 0.607 51 S N -1.525 113.983 115.700 -0.320 0.000 2.651 51 S HA 0.249 5.018 4.470 -0.093 -0.355 0.246 51 S C 0.796 175.290 174.600 -0.177 0.000 1.039 51 S CA -1.672 56.390 58.200 -0.231 0.000 1.013 51 S CB 0.603 63.598 63.200 -0.342 0.000 0.861 51 S HN -0.432 7.581 8.310 -0.427 0.040 0.485 52 E N 2.329 122.447 120.200 -0.138 0.000 2.338 52 E HA -0.336 3.890 4.350 -0.206 0.000 0.197 52 E C 0.616 177.205 176.600 -0.018 0.000 1.007 52 E CA 3.134 59.462 56.400 -0.121 0.000 0.849 52 E CB -0.280 29.364 29.700 -0.093 0.000 0.774 52 E HN 0.254 8.476 8.360 -0.110 0.072 0.506 53 E N -2.339 117.889 120.200 0.047 0.000 2.204 53 E HA -0.269 4.246 4.350 0.275 0.000 0.194 53 E C 1.810 178.482 176.600 0.119 0.000 0.989 53 E CA 2.701 59.206 56.400 0.175 0.000 0.824 53 E CB -1.056 28.760 29.700 0.193 0.000 0.756 53 E HN 0.440 8.770 8.360 0.025 0.046 0.477 54 N N 0.528 119.245 118.700 0.029 0.000 2.084 54 N HA -0.290 4.473 4.740 0.037 0.000 0.190 54 N C 1.981 177.515 175.510 0.041 0.000 1.030 54 N CA 2.813 55.875 53.050 0.019 0.000 0.849 54 N CB -0.580 37.895 38.487 -0.021 0.000 1.012 54 N HN -0.511 7.723 8.380 -0.009 0.141 0.423 55 L N 0.719 121.936 121.223 -0.009 0.000 2.056 55 L HA -0.196 4.184 4.340 0.066 0.000 0.207 55 L C 1.878 178.813 176.870 0.109 0.000 1.078 55 L CA 2.391 57.251 54.840 0.034 0.000 0.749 55 L CB -0.035 41.977 42.059 -0.078 0.000 0.901 55 L HN -0.693 7.495 8.230 -0.069 0.000 0.433 56 E N -0.482 119.760 120.200 0.071 0.000 2.068 56 E HA -0.473 3.944 4.350 0.111 0.000 0.207 56 E C 2.153 178.695 176.600 -0.096 0.000 1.032 56 E CA 3.592 60.046 56.400 0.090 0.000 0.839 56 E CB -0.408 29.468 29.700 0.293 0.000 0.758 56 E HN -0.428 7.967 8.360 0.059 0.000 0.457 57 F N -0.265 119.298 119.950 -0.645 0.000 2.184 57 F HA -0.345 3.364 4.527 -1.364 0.000 0.301 57 F C 1.118 176.715 175.800 -0.338 0.000 1.076 57 F CA 2.839 60.298 58.000 -0.901 0.000 1.295 57 F CB -0.310 38.178 39.000 -0.854 0.000 1.026 57 F HN -0.643 7.470 8.300 -0.311 0.000 0.494 58 W N -0.922 120.187 121.300 -0.318 0.000 2.418 58 W HA -0.442 3.990 4.660 -0.379 0.000 0.319 58 W C 1.563 177.939 176.519 -0.238 0.000 1.183 58 W CA 5.097 62.279 57.345 -0.272 0.000 1.327 58 W CB 0.133 29.535 29.460 -0.096 0.000 1.163 58 W HN -0.411 7.717 8.180 0.146 0.140 0.479 59 I N -1.505 119.123 120.570 0.096 0.000 2.145 59 I HA -0.767 3.325 4.170 -0.129 0.000 0.244 59 I C 2.029 178.018 176.117 -0.213 0.000 1.075 59 I CA 4.206 65.478 61.300 -0.046 0.000 1.332 59 I CB -0.400 37.658 38.000 0.098 0.000 1.033 59 I HN -0.118 8.279 8.210 0.312 0.000 0.410 60 A N -1.168 121.537 122.820 -0.191 0.000 1.883 60 A HA -0.361 3.900 4.320 -0.097 0.000 0.217 60 A C 1.808 179.207 177.584 -0.308 0.000 1.186 60 A CA 3.266 55.190 52.037 -0.189 0.000 0.624 60 A CB -0.926 17.996 19.000 -0.129 0.000 0.822 60 A HN 0.179 8.240 8.150 -0.148 0.000 0.444 61 C N -1.811 117.162 119.300 -0.544 0.000 2.367 61 C HA -0.571 3.517 4.460 -0.621 0.000 0.276 61 C C 2.240 177.018 174.990 -0.354 0.000 1.195 61 C CA 5.256 63.925 59.018 -0.582 0.000 1.756 61 C CB -1.296 25.991 27.740 -0.754 0.000 2.046 61 C HN -0.462 7.315 8.230 -0.639 0.069 0.453 62 E N -1.411 118.505 120.200 -0.473 0.000 2.085 62 E HA -0.353 3.811 4.350 -0.310 0.000 0.194 62 E C 2.246 178.736 176.600 -0.183 0.000 0.994 62 E CA 3.068 59.249 56.400 -0.365 0.000 0.801 62 E CB -0.710 28.677 29.700 -0.523 0.000 0.743 62 E HN -0.664 7.300 8.360 -0.661 0.000 0.453 63 D N -3.051 117.254 120.400 -0.160 0.000 2.309 63 D HA -0.229 4.362 4.640 -0.081 0.000 0.212 63 D C 1.050 177.334 176.300 -0.026 0.000 0.968 63 D CA 2.259 56.211 54.000 -0.080 0.000 0.882 63 D CB 0.083 40.846 40.800 -0.062 0.000 0.918 63 D HN -0.365 7.805 8.370 -0.216 0.070 0.503 64 Y N -1.648 118.562 120.300 -0.151 0.000 2.436 64 Y HA -0.113 4.397 4.550 -0.067 0.000 0.288 64 Y C 1.110 176.969 175.900 -0.069 0.000 1.112 64 Y CA 2.169 60.211 58.100 -0.098 0.000 1.220 64 Y CB 1.316 39.707 38.460 -0.115 0.000 1.073 64 Y HN -0.531 7.566 8.280 0.026 0.199 0.552 65 K N -1.815 118.693 120.400 0.180 0.000 2.147 65 K HA -0.294 4.155 4.320 0.215 0.000 0.205 65 K C 1.163 177.739 176.600 -0.039 0.000 1.049 65 K CA 2.287 58.633 56.287 0.097 0.000 0.936 65 K CB -0.237 32.278 32.500 0.026 0.000 0.722 65 K HN -0.340 7.878 8.250 0.119 0.103 0.446 66 K N -4.589 115.770 120.400 -0.069 0.000 2.589 66 K HA -0.032 4.250 4.320 -0.064 0.000 0.204 66 K C 0.234 176.767 176.600 -0.111 0.000 1.029 66 K CA -0.256 55.985 56.287 -0.077 0.000 1.177 66 K CB -0.675 31.787 32.500 -0.064 0.000 0.902 66 K HN -0.776 7.420 8.250 -0.060 0.018 0.501 67 I N 1.916 122.375 120.570 -0.185 0.000 2.297 67 I HA -0.042 4.031 4.170 -0.163 0.000 0.291 67 I C -0.874 175.132 176.117 -0.185 0.000 1.033 67 I CA -0.452 60.712 61.300 -0.228 0.000 1.253 67 I CB 0.182 37.933 38.000 -0.415 0.000 1.396 67 I HN -0.573 7.301 8.210 -0.213 0.208 0.476 68 K N 5.915 126.243 120.400 -0.119 0.000 2.242 68 K HA -0.015 4.254 4.320 -0.084 0.000 0.200 68 K C -0.072 176.480 176.600 -0.079 0.000 1.050 68 K CA 0.517 56.753 56.287 -0.085 0.000 0.981 68 K CB 0.526 32.991 32.500 -0.058 0.000 0.795 68 K HN -0.025 8.163 8.250 -0.104 0.000 0.477 69 S N 1.444 117.095 115.700 -0.080 0.000 2.593 69 S HA -0.051 4.390 4.470 -0.047 0.000 0.300 69 S C -0.004 174.558 174.600 -0.063 0.000 1.267 69 S CA -0.441 57.721 58.200 -0.063 0.000 1.065 69 S CB 0.644 63.808 63.200 -0.060 0.000 0.807 69 S HN -0.302 7.956 8.310 -0.087 0.000 0.499 70 P HA -0.050 4.351 4.420 -0.031 0.000 0.223 70 P C -0.355 176.932 177.300 -0.021 0.000 1.151 70 P CA 1.751 64.834 63.100 -0.029 0.000 0.787 70 P CB 0.272 31.960 31.700 -0.019 0.000 0.788 71 A N -1.207 121.600 122.820 -0.021 0.000 1.911 71 A HA -0.009 4.310 4.320 -0.001 0.000 0.212 71 A C 1.946 179.525 177.584 -0.008 0.000 1.189 71 A CA 2.114 54.146 52.037 -0.009 0.000 0.639 71 A CB -0.141 18.855 19.000 -0.007 0.000 0.839 71 A HN -0.115 7.984 8.150 -0.027 0.035 0.449 72 K N -0.199 120.182 120.400 -0.032 0.000 2.002 72 K HA -0.275 4.040 4.320 -0.009 0.000 0.209 72 K C 2.516 179.074 176.600 -0.070 0.000 1.048 72 K CA 2.796 59.057 56.287 -0.043 0.000 0.930 72 K CB -0.454 32.001 32.500 -0.075 0.000 0.714 72 K HN 0.016 8.242 8.250 -0.040 0.000 0.438 73 M N -2.551 116.962 119.600 -0.146 0.000 2.146 73 M HA -0.448 3.648 4.480 -0.641 0.000 0.256 73 M C 1.592 177.938 176.300 0.076 0.000 1.075 73 M CA 4.039 59.200 55.300 -0.230 0.000 1.082 73 M CB 0.045 32.552 32.600 -0.155 0.000 1.355 73 M HN -0.419 7.793 8.290 -0.130 0.000 0.402 74 A N -2.306 120.563 122.820 0.083 0.000 1.859 74 A HA -0.128 4.301 4.320 0.182 0.000 0.212 74 A C 1.633 179.304 177.584 0.145 0.000 1.238 74 A CA 1.999 54.114 52.037 0.128 0.000 0.613 74 A CB -0.234 18.804 19.000 0.063 0.000 0.904 74 A HN -0.744 7.312 8.150 0.026 0.110 0.457 75 E N -1.004 119.251 120.200 0.091 0.000 2.048 75 E HA -0.481 3.915 4.350 0.076 0.000 0.202 75 E C 2.454 179.137 176.600 0.139 0.000 1.021 75 E CA 3.132 59.585 56.400 0.088 0.000 0.825 75 E CB -0.154 29.577 29.700 0.052 0.000 0.756 75 E HN 0.266 8.565 8.360 0.059 0.097 0.454 76 K N -1.544 118.946 120.400 0.150 0.000 2.089 76 K HA -0.334 4.077 4.320 0.151 0.000 0.210 76 K C 1.571 178.369 176.600 0.331 0.000 1.048 76 K CA 2.746 59.155 56.287 0.204 0.000 0.926 76 K CB -0.666 31.934 32.500 0.168 0.000 0.714 76 K HN 0.084 8.284 8.250 0.102 0.111 0.448 77 A N -2.775 120.339 122.820 0.491 0.000 1.884 77 A HA -0.369 4.323 4.320 0.620 0.000 0.219 77 A C 1.639 179.501 177.584 0.463 0.000 1.197 77 A CA 3.501 55.882 52.037 0.573 0.000 0.637 77 A CB -0.910 18.396 19.000 0.509 0.000 0.827 77 A HN -0.073 8.286 8.150 0.490 0.086 0.450 78 K N -2.426 118.142 120.400 0.280 0.000 2.147 78 K HA -0.364 4.063 4.320 0.178 0.000 0.205 78 K C 1.839 178.592 176.600 0.256 0.000 1.049 78 K CA 3.121 59.528 56.287 0.200 0.000 0.936 78 K CB -0.754 31.794 32.500 0.080 0.000 0.722 78 K HN -0.370 8.020 8.250 0.233 0.000 0.446 79 Q N -0.545 119.386 119.800 0.218 0.000 2.030 79 Q HA -0.295 4.134 4.340 0.147 0.000 0.204 79 Q C 2.835 178.963 176.000 0.213 0.000 0.986 79 Q CA 2.778 58.687 55.803 0.178 0.000 0.843 79 Q CB -0.232 28.588 28.738 0.137 0.000 0.904 79 Q HN -0.806 7.466 8.270 0.210 0.124 0.420 80 I N -1.420 119.294 120.570 0.241 0.000 2.335 80 I HA -0.482 3.907 4.170 0.364 0.000 0.251 80 I C 1.815 178.185 176.117 0.422 0.000 1.129 80 I CA 3.960 65.438 61.300 0.295 0.000 1.402 80 I CB -0.201 37.777 38.000 -0.036 0.000 1.069 80 I HN -0.433 7.910 8.210 0.222 0.000 0.424 81 Y N 0.346 120.827 120.300 0.301 0.000 2.184 81 Y HA -0.395 4.402 4.550 0.318 -0.056 0.290 81 Y C 0.733 176.717 175.900 0.140 0.000 1.129 81 Y CA 2.853 61.118 58.100 0.276 0.000 1.144 81 Y CB 0.114 38.740 38.460 0.276 0.000 0.995 81 Y HN -0.666 7.827 8.280 0.543 0.113 0.513 82 E N -4.218 116.269 120.200 0.479 0.000 2.472 82 E HA -0.234 4.319 4.350 0.337 0.000 0.200 82 E C 0.271 176.888 176.600 0.028 0.000 1.046 82 E CA 2.014 58.577 56.400 0.271 0.000 0.871 82 E CB 0.063 29.890 29.700 0.212 0.000 0.806 82 E HN 0.056 8.596 8.360 0.481 0.109 0.533 83 E N -2.269 117.905 120.200 -0.044 0.000 2.152 83 E HA -0.060 4.133 4.350 -0.262 0.000 0.195 83 E C 0.789 177.091 176.600 -0.495 0.000 0.934 83 E CA 2.252 58.464 56.400 -0.315 0.000 0.869 83 E CB 1.057 30.486 29.700 -0.451 0.000 0.842 83 E HN -0.696 7.508 8.360 0.074 0.200 0.472 84 F N -3.588 116.301 119.950 -0.102 0.000 2.399 84 F HA 0.019 4.441 4.527 -0.175 0.000 0.282 84 F C 1.826 177.425 175.800 -0.335 0.000 1.027 84 F CA 2.780 60.650 58.000 -0.217 0.000 1.333 84 F CB 1.788 40.603 39.000 -0.309 0.000 1.132 84 F HN 0.041 8.270 8.300 0.061 0.108 0.590 85 I N -3.329 117.117 120.570 -0.207 0.000 3.609 85 I HA -0.211 3.722 4.170 -0.394 0.000 0.305 85 I C -1.308 174.194 176.117 -1.025 0.000 1.239 85 I CA -0.133 60.833 61.300 -0.557 0.000 1.191 85 I CB -2.140 35.565 38.000 -0.492 0.000 1.020 85 I HN -0.859 7.341 8.210 -0.018 0.000 0.471 86 Q N -0.566 118.916 119.800 -0.530 0.000 2.266 86 Q HA 0.068 4.151 4.340 -0.428 0.000 0.261 86 Q C -0.386 175.511 176.000 -0.172 0.000 0.985 86 Q CA -1.384 54.220 55.803 -0.332 0.000 0.873 86 Q CB 1.961 30.625 28.738 -0.123 0.000 1.306 86 Q HN -0.742 7.180 8.270 -0.332 0.149 0.447 87 T N 6.789 121.299 114.554 -0.074 0.000 2.866 87 T HA -0.285 4.043 4.350 -0.036 0.000 0.293 87 T C 0.460 175.136 174.700 -0.041 0.000 1.005 87 T CA 3.383 65.464 62.100 -0.032 0.000 1.162 87 T CB -0.201 68.675 68.868 0.014 0.000 0.968 87 T HN 0.404 8.630 8.240 -0.023 0.000 0.530 88 E N 0.628 120.803 120.200 -0.043 0.000 2.450 88 E HA -0.533 3.790 4.350 -0.045 0.000 0.244 88 E C -0.864 175.701 176.600 -0.059 0.000 1.226 88 E CA 1.068 57.442 56.400 -0.043 0.000 0.720 88 E CB -2.707 26.976 29.700 -0.028 0.000 1.254 88 E HN 0.379 8.805 8.360 -0.039 -0.090 0.399 89 A N -1.470 121.299 122.820 -0.084 0.000 2.521 89 A HA -0.096 4.163 4.320 -0.101 0.000 0.237 89 A C -0.462 177.058 177.584 -0.107 0.000 1.087 89 A CA -0.560 51.410 52.037 -0.112 0.000 0.777 89 A CB 0.187 19.090 19.000 -0.161 0.000 1.035 89 A HN -0.454 7.614 8.150 -0.092 0.027 0.510 90 P HA -0.120 4.252 4.420 -0.080 0.000 0.219 90 P C -0.381 176.855 177.300 -0.107 0.000 1.150 90 P CA 1.275 64.308 63.100 -0.112 0.000 0.814 90 P CB 0.580 32.205 31.700 -0.125 0.000 0.787 91 K N -4.273 116.024 120.400 -0.172 0.000 2.469 91 K HA 0.236 4.557 4.320 0.002 0.000 0.204 91 K C -1.430 175.209 176.600 0.065 0.000 1.047 91 K CA -1.456 54.788 56.287 -0.071 0.000 1.072 91 K CB 0.712 33.115 32.500 -0.161 0.000 0.863 91 K HN -0.730 7.340 8.250 -0.269 0.019 0.530 92 E N 0.790 120.973 120.200 -0.028 0.000 3.102 92 E HA -0.347 4.106 4.350 -0.006 -0.107 0.235 92 E C -0.046 176.570 176.600 0.026 0.000 0.995 92 E CA 0.462 56.856 56.400 -0.011 0.000 0.950 92 E CB 0.065 29.726 29.700 -0.066 0.000 0.905 92 E HN -0.258 7.864 8.360 -0.090 0.183 0.553 93 V N 0.174 120.105 119.914 0.029 0.000 3.681 93 V HA -0.152 3.987 4.120 0.031 0.000 0.298 93 V C -0.399 175.658 176.094 -0.062 0.000 1.097 93 V CA -0.720 61.560 62.300 -0.034 0.000 1.125 93 V CB 0.671 32.387 31.823 -0.178 0.000 1.140 93 V HN -0.374 7.849 8.190 0.054 0.000 0.476 94 N N 1.180 119.857 118.700 -0.039 0.000 2.521 94 N HA -0.002 4.717 4.740 -0.036 0.000 0.236 94 N C -1.222 174.268 175.510 -0.032 0.000 1.067 94 N CA 0.216 53.250 53.050 -0.028 0.000 0.939 94 N CB -0.379 38.108 38.487 0.001 0.000 1.201 94 N HN 0.156 8.523 8.380 -0.022 0.000 0.511 95 I N -1.357 119.178 120.570 -0.059 0.000 2.529 95 I HA 0.295 4.466 4.170 0.002 0.000 0.284 95 I C -1.665 174.423 176.117 -0.049 0.000 1.088 95 I CA -1.549 59.726 61.300 -0.041 0.000 1.062 95 I CB 2.608 40.562 38.000 -0.076 0.000 1.218 95 I HN -0.641 7.522 8.210 -0.080 0.000 0.442 96 D N 6.442 126.842 120.400 0.001 0.000 2.370 96 D HA -0.183 4.396 4.640 -0.102 0.000 0.235 96 D C 1.056 177.373 176.300 0.029 0.000 1.228 96 D CA 0.521 54.519 54.000 -0.004 0.000 0.884 96 D CB 1.454 42.312 40.800 0.096 0.000 1.201 96 D HN 0.094 8.487 8.370 0.039 0.000 0.456 97 H N 1.553 120.672 119.070 0.082 0.000 2.426 97 H HA -0.374 4.204 4.556 0.036 0.000 0.298 97 H C 2.027 177.419 175.328 0.107 0.000 1.107 97 H CA 3.085 59.176 56.048 0.073 0.000 1.298 97 H CB 0.128 29.933 29.762 0.072 0.000 1.377 97 H HN 0.414 8.659 8.280 -0.058 0.000 0.519 98 F N 0.640 120.670 119.950 0.133 0.000 2.000 98 F HA -0.358 4.218 4.527 0.081 0.000 0.296 98 F C 1.047 176.889 175.800 0.070 0.000 1.159 98 F CA 3.618 61.669 58.000 0.083 0.000 1.183 98 F CB -0.643 38.393 39.000 0.060 0.000 0.959 98 F HN -0.419 8.343 8.300 0.387 -0.230 0.490 99 T N 0.685 115.014 114.554 -0.375 0.000 2.684 99 T HA -0.419 3.441 4.350 -0.818 0.000 0.267 99 T C 2.249 176.829 174.700 -0.199 0.000 1.036 99 T CA 4.354 66.187 62.100 -0.444 0.000 1.148 99 T CB -0.775 68.003 68.868 -0.149 0.000 0.863 99 T HN -0.333 7.940 8.240 0.055 0.000 0.436 100 K N 0.820 121.176 120.400 -0.073 0.000 2.034 100 K HA -0.400 3.896 4.320 -0.041 0.000 0.214 100 K C 2.140 178.744 176.600 0.007 0.000 1.051 100 K CA 3.191 59.464 56.287 -0.024 0.000 0.931 100 K CB -0.476 32.029 32.500 0.008 0.000 0.715 100 K HN -0.202 8.025 8.250 -0.037 0.000 0.446 101 D N -1.763 118.647 120.400 0.016 0.000 2.104 101 D HA -0.263 4.416 4.640 0.066 0.000 0.194 101 D C 2.227 178.509 176.300 -0.030 0.000 0.994 101 D CA 3.390 57.403 54.000 0.023 0.000 0.830 101 D CB 0.245 41.066 40.800 0.035 0.000 0.959 101 D HN -0.114 8.164 8.370 0.034 0.113 0.452 102 I N -1.266 119.229 120.570 -0.125 0.000 2.065 102 I HA -0.542 3.555 4.170 -0.122 0.000 0.236 102 I C 2.118 178.172 176.117 -0.105 0.000 1.028 102 I CA 3.254 64.465 61.300 -0.149 0.000 1.299 102 I CB -1.360 36.486 38.000 -0.256 0.000 1.015 102 I HN -0.531 7.489 8.210 -0.199 0.071 0.396 103 T N 1.049 115.549 114.554 -0.089 0.000 2.624 103 T HA -0.478 3.721 4.350 -0.251 0.000 0.266 103 T C 2.740 177.385 174.700 -0.091 0.000 1.050 103 T CA 4.118 66.146 62.100 -0.120 0.000 1.163 103 T CB 0.025 68.915 68.868 0.036 0.000 0.861 103 T HN -0.614 7.578 8.240 -0.081 0.000 0.443 104 M N 0.804 120.431 119.600 0.046 0.000 2.110 104 M HA -0.509 3.991 4.480 0.033 0.000 0.257 104 M C 2.006 178.272 176.300 -0.057 0.000 1.071 104 M CA 3.770 59.095 55.300 0.042 0.000 1.096 104 M CB -0.544 32.125 32.600 0.115 0.000 1.300 104 M HN -0.722 7.621 8.290 0.088 0.000 0.411 105 K N -3.121 117.249 120.400 -0.050 0.000 2.360 105 K HA -0.291 3.999 4.320 -0.051 0.000 0.201 105 K C 2.149 178.697 176.600 -0.087 0.000 1.046 105 K CA 2.593 58.845 56.287 -0.059 0.000 0.945 105 K CB -0.684 31.789 32.500 -0.044 0.000 0.750 105 K HN -0.215 8.015 8.250 -0.034 0.000 0.464 106 N N -1.987 116.634 118.700 -0.131 0.000 2.322 106 N HA 0.008 4.673 4.740 -0.125 0.000 0.194 106 N C -0.532 174.857 175.510 -0.201 0.000 1.126 106 N CA 0.422 53.368 53.050 -0.173 0.000 0.845 106 N CB -0.048 38.293 38.487 -0.243 0.000 0.976 106 N HN -0.077 8.021 8.380 -0.135 0.201 0.475 107 L N -2.725 118.397 121.223 -0.168 0.000 2.592 107 L HA 0.026 4.271 4.340 -0.157 0.000 0.227 107 L C 0.928 177.746 176.870 -0.088 0.000 1.127 107 L CA 0.733 55.486 54.840 -0.145 0.000 0.884 107 L CB -0.141 41.816 42.059 -0.170 0.000 1.065 107 L HN 0.044 7.982 8.230 -0.143 0.206 0.457 108 V N -0.005 119.864 119.914 -0.076 0.000 2.273 108 V HA -0.313 3.778 4.120 -0.048 0.000 0.242 108 V C 0.538 176.613 176.094 -0.032 0.000 1.035 108 V CA 2.485 64.755 62.300 -0.050 0.000 1.013 108 V CB 0.597 32.394 31.823 -0.044 0.000 0.652 108 V HN -0.657 7.414 8.190 -0.087 0.066 0.452 109 E N -3.603 116.578 120.200 -0.032 0.000 3.582 109 E HA 0.354 4.701 4.350 -0.005 0.000 0.217 109 E C -2.263 174.334 176.600 -0.006 0.000 1.092 109 E CA -2.765 53.627 56.400 -0.014 0.000 1.365 109 E CB -0.307 29.384 29.700 -0.014 0.000 1.278 109 E HN 0.164 8.497 8.360 -0.044 0.000 0.439 110 P HA 0.067 4.481 4.420 -0.011 0.000 0.271 110 P C -1.156 176.213 177.300 0.114 0.000 1.216 110 P CA 0.103 63.223 63.100 0.033 0.000 0.771 110 P CB 0.757 32.476 31.700 0.031 0.000 0.864 111 S N 1.017 116.802 115.700 0.142 0.000 3.730 111 S HA 0.070 4.606 4.470 0.110 0.000 0.218 111 S C -0.142 174.597 174.600 0.233 0.000 1.053 111 S CA 0.643 58.925 58.200 0.136 0.000 0.878 111 S CB 1.805 65.043 63.200 0.062 0.000 1.064 111 S HN 0.048 8.425 8.310 0.112 0.000 0.583 112 L N -2.531 118.819 121.223 0.212 0.000 2.688 112 L HA 0.076 4.687 4.340 0.450 0.000 0.216 112 L C 0.224 177.207 176.870 0.188 0.000 1.036 112 L CA 1.507 56.501 54.840 0.257 0.000 0.906 112 L CB 1.331 43.456 42.059 0.109 0.000 1.501 112 L HN 0.090 8.398 8.230 0.131 0.000 0.489 113 S N -1.717 114.032 115.700 0.082 0.000 2.679 113 S HA 0.077 4.559 4.470 0.021 0.000 0.233 113 S C 0.746 175.324 174.600 -0.037 0.000 0.951 113 S CA 0.623 58.835 58.200 0.020 0.000 0.973 113 S CB -0.574 62.628 63.200 0.004 0.000 0.778 113 S HN 0.063 8.415 8.310 0.071 0.000 0.477 114 S N 2.537 118.200 115.700 -0.062 0.000 2.370 114 S HA -0.256 4.082 4.470 -0.221 0.000 0.226 114 S C -0.037 174.283 174.600 -0.466 0.000 1.033 114 S CA 3.305 61.343 58.200 -0.270 0.000 1.011 114 S CB -0.190 62.812 63.200 -0.330 0.000 0.852 114 S HN -0.020 8.200 8.310 0.040 0.115 0.457 115 F N -1.728 118.098 119.950 -0.205 0.000 2.925 115 F HA 0.311 4.804 4.527 -0.057 0.000 0.302 115 F C -0.242 175.482 175.800 -0.128 0.000 1.189 115 F CA -0.889 57.017 58.000 -0.156 0.000 1.346 115 F CB -0.724 38.108 39.000 -0.280 0.000 0.954 115 F HN -0.409 7.876 8.300 -0.013 0.007 0.506 116 D N 2.739 123.143 120.400 0.006 0.000 2.084 116 D HA -0.321 4.315 4.640 -0.007 0.000 0.194 116 D C 1.246 177.561 176.300 0.025 0.000 0.990 116 D CA 4.144 58.145 54.000 0.001 0.000 0.826 116 D CB 0.545 41.337 40.800 -0.014 0.000 0.971 116 D HN -0.294 7.890 8.370 -0.047 0.158 0.453 117 M N 0.230 119.841 119.600 0.018 0.000 2.064 117 M HA -0.284 4.216 4.480 0.033 0.000 0.260 117 M C 1.269 177.627 176.300 0.096 0.000 1.073 117 M CA 3.339 58.654 55.300 0.026 0.000 1.124 117 M CB -0.345 32.226 32.600 -0.047 0.000 1.326 117 M HN -0.116 8.167 8.290 -0.012 0.000 0.410 118 A N -2.661 120.256 122.820 0.162 0.000 1.927 118 A HA -0.461 4.003 4.320 0.240 0.000 0.220 118 A C 2.033 179.879 177.584 0.436 0.000 1.185 118 A CA 3.306 55.557 52.037 0.356 0.000 0.639 118 A CB -1.279 18.108 19.000 0.647 0.000 0.820 118 A HN 0.205 8.427 8.150 0.120 0.000 0.451 119 Q N -0.973 118.960 119.800 0.221 0.000 1.993 119 Q HA -0.355 3.988 4.340 0.006 0.000 0.202 119 Q C 2.027 178.151 176.000 0.206 0.000 0.984 119 Q CA 3.349 59.202 55.803 0.083 0.000 0.837 119 Q CB 0.060 28.748 28.738 -0.084 0.000 0.902 119 Q HN -0.162 8.204 8.270 0.173 0.007 0.423 120 K N -1.376 119.103 120.400 0.133 0.000 2.209 120 K HA -0.331 4.040 4.320 0.085 0.000 0.204 120 K C 2.688 179.391 176.600 0.172 0.000 1.048 120 K CA 2.674 59.029 56.287 0.113 0.000 0.940 120 K CB -0.552 31.976 32.500 0.047 0.000 0.729 120 K HN -0.407 7.897 8.250 0.090 0.000 0.451 121 R N 0.184 120.791 120.500 0.179 0.000 2.061 121 R HA -0.226 4.205 4.340 0.152 0.000 0.230 121 R C 2.270 178.682 176.300 0.186 0.000 1.140 121 R CA 2.169 58.370 56.100 0.169 0.000 0.940 121 R CB -0.742 29.644 30.300 0.144 0.000 0.839 121 R HN 0.194 8.347 8.270 0.178 0.224 0.429 122 I N -1.173 119.539 120.570 0.237 0.000 2.252 122 I HA -0.373 3.883 4.170 0.145 0.000 0.245 122 I C 1.718 177.952 176.117 0.195 0.000 1.102 122 I CA 2.361 63.790 61.300 0.216 0.000 1.385 122 I CB -1.177 37.012 38.000 0.315 0.000 1.064 122 I HN -0.047 8.339 8.210 0.293 0.000 0.414 123 H N 1.542 120.700 119.070 0.146 0.000 2.387 123 H HA -0.357 4.169 4.556 -0.049 0.000 0.299 123 H C 1.859 177.194 175.328 0.011 0.000 1.099 123 H CA 4.158 60.238 56.048 0.052 0.000 1.315 123 H CB 0.311 30.156 29.762 0.139 0.000 1.380 123 H HN 0.221 8.737 8.280 0.394 0.000 0.513 124 A N -3.645 119.352 122.820 0.295 0.000 2.066 124 A HA -0.190 4.536 4.320 0.253 -0.255 0.218 124 A C 1.448 179.081 177.584 0.081 0.000 1.157 124 A CA 1.913 54.070 52.037 0.200 0.000 0.670 124 A CB -0.471 18.630 19.000 0.169 0.000 0.804 124 A HN -0.293 7.930 8.150 0.294 0.103 0.453 125 L N -1.450 119.814 121.223 0.068 0.000 2.127 125 L HA -0.146 4.220 4.340 0.043 0.000 0.203 125 L C 1.427 178.306 176.870 0.014 0.000 1.080 125 L CA 3.029 57.895 54.840 0.042 0.000 0.768 125 L CB 0.373 42.463 42.059 0.052 0.000 0.924 125 L HN -0.463 7.650 8.230 0.097 0.175 0.444 126 M N -3.895 115.697 119.600 -0.014 0.000 2.557 126 M HA -0.249 4.273 4.480 0.069 0.000 0.259 126 M C 1.878 178.141 176.300 -0.062 0.000 1.086 126 M CA 3.202 58.509 55.300 0.012 0.000 1.096 126 M CB -0.420 32.191 32.600 0.019 0.000 1.424 126 M HN 0.123 8.402 8.290 -0.019 0.000 0.488 127 E N -2.884 117.227 120.200 -0.149 0.000 2.364 127 E HA -0.127 4.073 4.350 -0.250 0.000 0.196 127 E C 0.180 176.738 176.600 -0.070 0.000 0.990 127 E CA 1.483 57.776 56.400 -0.179 0.000 0.886 127 E CB 0.351 29.927 29.700 -0.206 0.000 0.866 127 E HN -0.402 7.718 8.360 -0.116 0.171 0.493 128 K N -4.861 115.525 120.400 -0.023 0.000 2.374 128 K HA 0.070 4.385 4.320 -0.009 0.000 0.202 128 K C -0.526 176.082 176.600 0.013 0.000 1.040 128 K CA 0.452 56.739 56.287 -0.000 0.000 1.085 128 K CB 0.423 32.932 32.500 0.016 0.000 0.873 128 K HN -0.860 7.270 8.250 -0.018 0.110 0.539 129 D N -1.331 119.083 120.400 0.023 0.000 3.234 129 D HA 0.079 4.742 4.640 0.038 0.000 0.281 129 D C 1.019 177.368 176.300 0.082 0.000 1.405 129 D CA 1.572 55.597 54.000 0.043 0.000 1.115 129 D CB 1.855 42.678 40.800 0.037 0.000 1.198 129 D HN -0.095 8.235 8.370 0.016 0.050 0.388 130 S N 1.546 117.319 115.700 0.123 0.000 2.336 130 S HA -0.172 4.493 4.470 0.326 0.000 0.216 130 S C 2.132 176.838 174.600 0.176 0.000 1.032 130 S CA 3.178 61.525 58.200 0.244 0.000 0.973 130 S CB 0.530 63.901 63.200 0.286 0.000 0.888 130 S HN -0.684 7.685 8.310 0.098 0.000 0.455 131 L N 1.953 123.244 121.223 0.113 0.000 2.030 131 L HA -0.209 4.086 4.340 -0.074 0.000 0.222 131 L C -1.694 175.150 176.870 -0.043 0.000 1.082 131 L CA 4.596 59.410 54.840 -0.044 0.000 0.785 131 L CB -2.405 39.554 42.059 -0.166 0.000 0.895 131 L HN 0.416 8.584 8.230 0.107 0.126 0.439 132 P HA -0.134 4.221 4.420 -0.108 0.000 0.223 132 P C 1.872 179.135 177.300 -0.062 0.000 1.151 132 P CA 2.396 65.457 63.100 -0.065 0.000 0.787 132 P CB -0.657 31.025 31.700 -0.030 0.000 0.788 133 R N -2.839 117.658 120.500 -0.004 0.000 2.280 133 R HA 0.011 4.386 4.340 0.058 0.000 0.195 133 R C 2.145 178.365 176.300 -0.134 0.000 0.935 133 R CA 1.807 57.950 56.100 0.072 0.000 1.033 133 R CB 0.255 30.721 30.300 0.277 0.000 0.964 133 R HN 0.101 8.203 8.270 0.029 0.185 0.489 134 F N 1.686 121.245 119.950 -0.651 0.000 2.317 134 F HA -0.095 3.166 4.527 -2.110 0.000 0.293 134 F C 1.125 176.668 175.800 -0.427 0.000 1.085 134 F CA 1.995 59.335 58.000 -1.101 0.000 1.390 134 F CB 0.853 39.343 39.000 -0.850 0.000 1.077 134 F HN 0.253 8.209 8.300 -0.169 0.242 0.517 135 V N -3.767 115.755 119.914 -0.653 0.000 2.407 135 V HA -0.481 2.725 4.120 -1.524 0.000 0.248 135 V C 1.007 176.800 176.094 -0.502 0.000 1.055 135 V CA 3.657 65.355 62.300 -1.003 0.000 1.049 135 V CB -0.357 30.835 31.823 -1.051 0.000 0.662 135 V HN -0.606 7.344 8.190 -0.398 0.000 0.455 136 R N -3.320 117.013 120.500 -0.277 0.000 2.115 136 R HA -0.224 4.058 4.340 -0.097 0.000 0.230 136 R C 0.575 176.864 176.300 -0.018 0.000 1.111 136 R CA 1.407 57.446 56.100 -0.102 0.000 0.976 136 R CB -0.060 30.218 30.300 -0.035 0.000 0.870 136 R HN -0.353 7.743 8.270 -0.269 0.012 0.445 137 S N -1.447 114.257 115.700 0.007 0.000 2.596 137 S HA -0.034 4.557 4.470 0.201 0.000 0.260 137 S C 0.714 175.385 174.600 0.118 0.000 1.336 137 S CA 0.048 58.360 58.200 0.186 0.000 0.993 137 S CB 2.452 65.956 63.200 0.506 0.000 0.923 137 S HN -0.656 7.470 8.310 -0.098 0.125 0.567 138 E N 2.250 122.516 120.200 0.110 0.000 2.051 138 E HA -0.245 4.101 4.350 -0.008 0.000 0.192 138 E C 2.208 178.796 176.600 -0.021 0.000 0.991 138 E CA 3.203 59.585 56.400 -0.030 0.000 0.799 138 E CB -0.293 29.308 29.700 -0.165 0.000 0.748 138 E HN 0.758 9.208 8.360 0.150 0.000 0.449 139 F N -4.870 115.114 119.950 0.056 0.000 2.127 139 F HA -0.308 4.448 4.527 0.109 -0.163 0.299 139 F C 2.372 178.155 175.800 -0.028 0.000 1.068 139 F CA 3.315 61.372 58.000 0.096 0.000 1.263 139 F CB -1.057 38.158 39.000 0.357 0.000 1.016 139 F HN 0.206 8.466 8.300 -0.066 0.000 0.491 140 Y N -2.210 117.959 120.300 -0.219 0.000 2.231 140 Y HA -0.362 4.075 4.550 -0.188 0.000 0.294 140 Y C 1.391 177.225 175.900 -0.111 0.000 1.120 140 Y CA 3.499 61.414 58.100 -0.309 0.000 1.141 140 Y CB 0.831 38.931 38.460 -0.600 0.000 1.022 140 Y HN -0.879 7.361 8.280 -0.022 0.026 0.523 141 Q N -2.526 117.303 119.800 0.050 0.000 2.217 141 Q HA -0.474 3.886 4.340 0.034 0.000 0.209 141 Q C 2.697 178.660 176.000 -0.061 0.000 0.988 141 Q CA 3.193 58.999 55.803 0.004 0.000 0.878 141 Q CB -0.543 28.204 28.738 0.016 0.000 0.909 141 Q HN -0.465 7.800 8.270 0.090 0.059 0.424 142 E N -2.100 118.069 120.200 -0.052 0.000 2.216 142 E HA -0.164 4.169 4.350 -0.030 0.000 0.192 142 E C 2.075 178.660 176.600 -0.024 0.000 0.988 142 E CA 2.251 58.633 56.400 -0.030 0.000 0.834 142 E CB -0.696 28.999 29.700 -0.009 0.000 0.772 142 E HN 0.014 8.326 8.360 -0.035 0.027 0.479 143 L N -2.209 118.966 121.223 -0.081 0.000 2.156 143 L HA -0.226 4.184 4.340 0.116 0.000 0.208 143 L C 1.525 178.273 176.870 -0.205 0.000 1.095 143 L CA 2.725 57.524 54.840 -0.068 0.000 0.770 143 L CB 0.320 42.326 42.059 -0.089 0.000 0.914 143 L HN -0.126 7.859 8.230 -0.126 0.169 0.439 144 I N -9.659 110.720 120.570 -0.319 0.000 3.039 144 I HA 0.039 4.063 4.170 -0.244 0.000 0.270 144 I C 0.288 176.325 176.117 -0.132 0.000 1.150 144 I CA 1.373 62.517 61.300 -0.260 0.000 1.448 144 I CB 1.495 39.310 38.000 -0.307 0.000 1.197 144 I HN -0.532 7.462 8.210 -0.360 0.000 0.450 145 S N 0.163 115.802 115.700 -0.101 0.000 2.526 145 S HA 0.168 4.607 4.470 -0.051 0.000 0.247 145 S C 0.205 174.781 174.600 -0.041 0.000 1.076 145 S CA 0.033 58.200 58.200 -0.055 0.000 1.105 145 S CB 0.411 63.590 63.200 -0.035 0.000 0.793 145 S HN -0.075 8.047 8.310 -0.122 0.115 0.458 146 G N 1.829 110.606 108.800 -0.039 0.000 2.679 146 G HA2 0.241 4.194 3.960 -0.011 0.000 0.202 146 G HA3 0.241 4.312 3.960 0.002 -0.110 0.202 146 G C -1.472 173.421 174.900 -0.012 0.000 1.566 146 G CA -0.818 44.274 45.100 -0.014 0.000 1.074 146 G HN -0.807 7.363 8.290 -0.054 0.087 0.564 147 P HA -0.015 4.401 4.420 -0.006 0.000 0.239 147 P C -1.041 176.251 177.300 -0.014 0.000 1.184 147 P CA 0.535 63.632 63.100 -0.005 0.000 0.760 147 P CB 0.019 31.721 31.700 0.003 0.000 0.884 148 S N -1.192 114.495 115.700 -0.021 0.000 2.739 148 S HA 0.220 4.675 4.470 -0.025 0.000 0.306 148 S C -1.104 173.476 174.600 -0.033 0.000 1.115 148 S CA -1.215 56.967 58.200 -0.029 0.000 0.985 148 S CB 1.124 64.301 63.200 -0.038 0.000 1.133 148 S HN -0.629 7.561 8.310 -0.022 0.106 0.541 149 S N -0.112 115.568 115.700 -0.034 0.000 2.672 149 S HA 0.170 4.622 4.470 -0.030 0.000 0.276 149 S C 0.081 174.656 174.600 -0.042 0.000 1.207 149 S CA -0.602 57.578 58.200 -0.033 0.000 1.002 149 S CB 1.009 64.193 63.200 -0.028 0.000 0.998 149 S HN 0.043 8.332 8.310 -0.034 0.000 0.542 150 G N 0.000 108.776 108.800 -0.039 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 150 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 150 G HN 0.000 8.270 8.290 -0.033 0.000 0.925