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 2e9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDIR PSKLLTWCQQ QTEGYQHVNV TDLTTSWRSG LALCAIIHRF DATA SEQUENCE RPELINFDSL NEDDAVENNQ LAFDVAEREF GIPPVTTGKE MASAQEPDKL DATA SEQUENCE SMVMYLSKFY ELFRGTPLRP V 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 1.961 117.659 115.700 -0.003 0.000 2.566 2 S HA 0.124 4.592 4.470 -0.003 0.000 0.280 2 S C 1.627 176.227 174.600 0.000 0.000 1.343 2 S CA -0.810 57.389 58.200 -0.002 0.000 1.036 2 S CB 1.003 64.202 63.200 -0.002 0.000 0.866 2 S HN -0.224 8.084 8.310 -0.003 0.000 0.526 3 S N 5.072 120.772 115.700 0.000 0.000 2.368 3 S HA -0.073 4.397 4.470 0.001 0.000 0.224 3 S C 0.466 175.068 174.600 0.003 0.000 1.029 3 S CA 1.329 59.530 58.200 0.001 0.000 0.988 3 S CB 0.336 63.537 63.200 0.001 0.000 0.838 3 S HN 0.332 8.641 8.310 -0.001 0.000 0.462 4 G N 1.997 110.799 108.800 0.002 0.000 4.485 4 G HA2 0.118 4.080 3.960 0.005 0.000 0.238 4 G HA3 0.118 4.080 3.960 0.004 0.000 0.238 4 G C -2.254 172.648 174.900 0.003 0.000 1.216 4 G CA 0.038 45.140 45.100 0.004 0.000 0.611 4 G HN -0.468 7.823 8.290 0.001 0.000 0.422 5 S N 2.011 117.713 115.700 0.003 0.000 2.531 5 S HA -0.021 4.450 4.470 0.002 0.000 0.279 5 S C -0.375 174.228 174.600 0.005 0.000 1.305 5 S CA 0.956 59.158 58.200 0.003 0.000 1.058 5 S CB 0.112 63.313 63.200 0.002 0.000 0.899 5 S HN -0.061 8.251 8.310 0.003 0.000 0.493 6 S N 5.791 121.494 115.700 0.004 0.000 2.566 6 S HA 0.206 4.681 4.470 0.007 0.000 0.273 6 S C -0.644 173.959 174.600 0.005 0.000 1.157 6 S CA 0.310 58.514 58.200 0.006 0.000 0.938 6 S CB 1.809 65.012 63.200 0.006 0.000 1.087 6 S HN -0.158 8.154 8.310 0.003 0.000 0.474 7 G N 5.802 114.606 108.800 0.007 0.000 3.426 7 G HA2 -0.188 3.776 3.960 0.007 0.000 0.196 7 G HA3 -0.188 3.775 3.960 0.005 0.000 0.196 7 G C -1.465 173.439 174.900 0.007 0.000 1.763 7 G CA 0.016 45.119 45.100 0.006 0.000 1.210 7 G HN 0.332 8.627 8.290 0.008 0.000 0.472 8 D N 2.020 122.423 120.400 0.005 0.000 2.649 8 D HA 0.267 4.910 4.640 0.006 0.000 0.249 8 D C -1.428 174.874 176.300 0.003 0.000 1.112 8 D CA -0.589 53.413 54.000 0.004 0.000 0.850 8 D CB 1.395 42.196 40.800 0.002 0.000 1.399 8 D HN -0.044 8.328 8.370 0.004 0.000 0.503 9 I N 2.520 123.093 120.570 0.004 0.000 2.498 9 I HA 0.207 4.377 4.170 0.001 0.000 0.301 9 I C 0.558 176.671 176.117 -0.007 0.000 0.984 9 I CA -1.469 59.832 61.300 0.002 0.000 1.204 9 I CB 1.391 39.397 38.000 0.010 0.000 1.362 9 I HN 0.239 8.453 8.210 0.006 0.000 0.471 10 R N 3.826 124.318 120.500 -0.014 0.000 2.056 10 R HA 0.039 4.362 4.340 -0.029 0.000 0.227 10 R C -0.728 175.548 176.300 -0.041 0.000 1.149 10 R CA 2.504 58.587 56.100 -0.029 0.000 0.937 10 R CB -1.508 28.772 30.300 -0.034 0.000 0.835 10 R HN 0.294 8.558 8.270 -0.011 0.000 0.430 11 P HA 0.013 4.381 4.420 -0.087 0.000 0.244 11 P C 0.660 177.951 177.300 -0.015 0.000 1.211 11 P CA 0.577 63.650 63.100 -0.046 0.000 0.760 11 P CB -0.846 30.836 31.700 -0.031 0.000 0.961 12 S N 1.301 116.999 115.700 -0.003 0.000 2.378 12 S HA -0.441 4.048 4.470 0.032 0.000 0.229 12 S C 1.538 176.157 174.600 0.032 0.000 1.052 12 S CA 3.902 62.114 58.200 0.019 0.000 1.084 12 S CB -0.334 62.874 63.200 0.014 0.000 0.950 12 S HN 0.199 8.276 8.310 -0.011 0.227 0.440 13 K N 0.285 120.690 120.400 0.009 0.000 2.057 13 K HA -0.220 4.138 4.320 0.064 0.000 0.206 13 K C 1.969 178.596 176.600 0.045 0.000 1.050 13 K CA 2.296 58.600 56.287 0.028 0.000 0.935 13 K CB -0.465 32.031 32.500 -0.006 0.000 0.715 13 K HN -0.432 7.809 8.250 -0.015 0.000 0.439 14 L N -0.749 120.444 121.223 -0.050 0.000 1.971 14 L HA -0.334 3.915 4.340 -0.152 0.000 0.215 14 L C 1.768 178.741 176.870 0.172 0.000 1.072 14 L CA 2.668 57.478 54.840 -0.049 0.000 0.758 14 L CB -0.442 41.531 42.059 -0.144 0.000 0.889 14 L HN -0.511 7.601 8.230 -0.092 0.063 0.433 15 L N -2.492 118.817 121.223 0.142 0.000 1.991 15 L HA -0.538 3.956 4.340 0.258 0.000 0.221 15 L C 1.226 178.234 176.870 0.231 0.000 1.079 15 L CA 3.737 58.698 54.840 0.201 0.000 0.778 15 L CB -0.633 41.512 42.059 0.144 0.000 0.893 15 L HN 0.371 8.648 8.230 0.079 0.000 0.437 16 T N 0.684 115.353 114.554 0.191 0.000 2.531 16 T HA -0.565 3.868 4.350 0.138 0.000 0.261 16 T C 1.661 176.511 174.700 0.250 0.000 1.141 16 T CA 4.716 66.928 62.100 0.188 0.000 1.176 16 T CB -0.507 68.466 68.868 0.175 0.000 0.863 16 T HN -0.806 7.527 8.240 0.154 0.000 0.424 17 W N 1.456 122.848 121.300 0.154 0.000 2.280 17 W HA -0.492 4.269 4.660 0.169 0.000 0.332 17 W C 1.958 178.585 176.519 0.180 0.000 1.300 17 W CA 4.153 61.614 57.345 0.192 0.000 1.274 17 W CB -0.331 29.312 29.460 0.305 0.000 1.141 17 W HN -0.683 7.777 8.180 0.468 0.000 0.474 18 C N -2.200 117.322 119.300 0.370 0.000 2.388 18 C HA -0.689 3.751 4.460 -0.033 0.000 0.277 18 C C 2.131 177.128 174.990 0.013 0.000 1.210 18 C CA 5.939 65.078 59.018 0.202 0.000 1.743 18 C CB -0.337 27.752 27.740 0.582 0.000 2.047 18 C HN -0.412 8.190 8.230 0.621 0.000 0.458 19 Q N -0.930 118.918 119.800 0.081 0.000 2.152 19 Q HA -0.400 3.924 4.340 -0.027 0.000 0.206 19 Q C 3.203 179.180 176.000 -0.038 0.000 0.985 19 Q CA 3.016 58.826 55.803 0.011 0.000 0.863 19 Q CB -0.196 28.571 28.738 0.049 0.000 0.904 19 Q HN 0.229 8.602 8.270 0.171 0.000 0.422 20 Q N -1.397 118.373 119.800 -0.049 0.000 2.046 20 Q HA -0.269 4.048 4.340 -0.039 0.000 0.200 20 Q C 2.073 177.992 176.000 -0.136 0.000 0.975 20 Q CA 2.627 58.384 55.803 -0.077 0.000 0.836 20 Q CB -0.276 28.425 28.738 -0.061 0.000 0.896 20 Q HN 0.250 8.399 8.270 -0.015 0.112 0.428 21 Q N -3.280 116.357 119.800 -0.272 0.000 2.061 21 Q HA -0.201 4.023 4.340 -0.194 0.000 0.204 21 Q C 1.904 177.847 176.000 -0.095 0.000 0.984 21 Q CA 2.195 57.845 55.803 -0.255 0.000 0.846 21 Q CB 0.396 28.838 28.738 -0.494 0.000 0.902 21 Q HN -0.076 7.964 8.270 -0.382 0.000 0.421 22 T N -5.980 108.495 114.554 -0.130 0.000 2.995 22 T HA -0.314 3.962 4.350 -0.124 0.000 0.269 22 T C 0.871 175.590 174.700 0.031 0.000 1.091 22 T CA 2.042 64.080 62.100 -0.103 0.000 1.128 22 T CB 0.054 68.781 68.868 -0.236 0.000 0.891 22 T HN -0.090 8.044 8.240 -0.176 0.000 0.492 23 E N 2.619 122.810 120.200 -0.015 0.000 2.608 23 E HA -0.389 3.950 4.350 -0.019 0.000 0.259 23 E C 0.574 177.176 176.600 0.003 0.000 0.951 23 E CA 2.313 58.706 56.400 -0.011 0.000 0.945 23 E CB 0.280 29.963 29.700 -0.028 0.000 0.916 23 E HN -0.677 7.509 8.360 -0.052 0.142 0.477 24 G N 3.801 112.587 108.800 -0.023 0.000 2.475 24 G HA2 -0.376 3.536 3.960 -0.081 0.000 0.209 24 G HA3 -0.376 3.519 3.960 -0.109 0.000 0.209 24 G C -0.236 174.598 174.900 -0.111 0.000 1.127 24 G CA -0.434 44.618 45.100 -0.079 0.000 0.681 24 G HN 0.431 8.707 8.290 -0.025 0.000 0.517 25 Y N 2.258 122.448 120.300 -0.183 0.000 2.648 25 Y HA -0.339 4.029 4.550 -0.303 0.000 0.353 25 Y C -0.080 175.687 175.900 -0.222 0.000 1.271 25 Y CA 1.432 59.370 58.100 -0.271 0.000 1.483 25 Y CB 0.435 38.686 38.460 -0.348 0.000 1.359 25 Y HN -0.471 7.828 8.280 0.153 0.073 0.669 26 Q N -0.157 119.595 119.800 -0.079 0.000 2.266 26 Q HA 0.173 4.505 4.340 -0.014 0.000 0.261 26 Q C -0.588 175.488 176.000 0.125 0.000 0.985 26 Q CA -0.648 55.155 55.803 0.000 0.000 0.873 26 Q CB 0.931 29.688 28.738 0.031 0.000 1.306 26 Q HN 0.249 8.412 8.270 -0.179 0.000 0.447 27 H N -2.811 116.244 119.070 -0.025 0.000 2.861 27 H HA -0.387 4.171 4.556 0.003 0.000 0.289 27 H C -1.316 174.026 175.328 0.023 0.000 1.176 27 H CA 0.902 56.959 56.048 0.015 0.000 1.146 27 H CB -1.263 28.537 29.762 0.063 0.000 1.330 27 H HN 0.454 8.714 8.280 -0.033 0.000 0.379 28 V N 0.532 120.478 119.914 0.052 0.000 2.340 28 V HA 0.050 4.171 4.120 0.002 0.000 0.277 28 V C -1.442 174.614 176.094 -0.064 0.000 1.017 28 V CA -0.416 61.878 62.300 -0.010 0.000 0.820 28 V CB 0.873 32.663 31.823 -0.055 0.000 1.028 28 V HN -0.432 7.729 8.190 0.019 0.040 0.436 29 N N 7.350 126.008 118.700 -0.071 0.000 2.558 29 N HA 0.117 4.816 4.740 -0.068 0.000 0.242 29 N C -0.550 174.905 175.510 -0.091 0.000 0.979 29 N CA -0.609 52.398 53.050 -0.072 0.000 0.931 29 N CB 0.709 39.164 38.487 -0.053 0.000 1.122 29 N HN 0.270 8.615 8.380 -0.058 0.000 0.508 30 V N 6.852 126.700 119.914 -0.111 0.000 2.368 30 V HA -0.019 4.013 4.120 -0.145 0.000 0.266 30 V C -0.068 176.015 176.094 -0.018 0.000 1.045 30 V CA 0.286 62.517 62.300 -0.114 0.000 0.899 30 V CB 0.172 31.889 31.823 -0.176 0.000 1.006 30 V HN 0.325 8.452 8.190 -0.104 0.000 0.470 31 T N 5.390 119.953 114.554 0.016 0.000 2.955 31 T HA 0.149 4.523 4.350 0.040 0.000 0.251 31 T C -0.739 174.012 174.700 0.085 0.000 1.002 31 T CA -0.560 61.566 62.100 0.043 0.000 0.970 31 T CB 1.400 70.285 68.868 0.027 0.000 1.091 31 T HN -0.064 8.180 8.240 0.008 0.000 0.495 32 D N 1.574 122.050 120.400 0.126 0.000 2.732 32 D HA 0.243 4.969 4.640 0.143 0.000 0.292 32 D C -1.491 175.001 176.300 0.319 0.000 1.135 32 D CA -0.508 53.594 54.000 0.170 0.000 1.071 32 D CB 3.916 44.793 40.800 0.129 0.000 1.457 32 D HN -0.485 7.953 8.370 0.112 0.000 0.547 33 L N -1.202 120.183 121.223 0.269 0.000 3.141 33 L HA 0.391 5.087 4.340 0.594 0.000 0.267 33 L C -0.505 176.461 176.870 0.159 0.000 1.281 33 L CA -0.499 54.499 54.840 0.264 0.000 1.037 33 L CB -0.286 41.814 42.059 0.069 0.000 1.407 33 L HN 0.357 8.691 8.230 0.174 0.000 0.566 34 T N -2.929 111.781 114.554 0.261 0.000 3.400 34 T HA 0.082 4.508 4.350 0.126 0.000 0.228 34 T C 1.361 176.208 174.700 0.244 0.000 0.992 34 T CA 1.715 63.925 62.100 0.184 0.000 1.222 34 T CB 0.231 69.164 68.868 0.109 0.000 1.236 34 T HN -0.331 8.023 8.240 0.304 0.069 0.357 35 T N 2.281 116.949 114.554 0.190 0.000 2.985 35 T HA -0.109 4.323 4.350 0.137 0.000 0.266 35 T C 1.670 176.459 174.700 0.148 0.000 1.076 35 T CA 2.640 64.828 62.100 0.146 0.000 1.135 35 T CB -0.477 68.442 68.868 0.086 0.000 0.890 35 T HN -0.096 8.239 8.240 0.159 0.000 0.480 36 S N 1.211 117.013 115.700 0.171 0.000 2.493 36 S HA -0.238 4.178 4.470 -0.090 0.000 0.243 36 S C -0.471 173.971 174.600 -0.264 0.000 0.991 36 S CA 2.866 61.030 58.200 -0.059 0.000 0.957 36 S CB -0.292 62.844 63.200 -0.106 0.000 0.756 36 S HN 0.427 8.855 8.310 0.234 0.022 0.521 37 W N -3.770 117.559 121.300 0.048 0.000 2.300 37 W HA 0.309 4.994 4.660 0.042 0.000 0.366 37 W C -0.537 176.020 176.519 0.065 0.000 0.913 37 W CA -1.658 55.724 57.345 0.062 0.000 2.200 37 W CB -0.213 29.309 29.460 0.103 0.000 1.182 37 W HN -0.861 7.542 8.180 0.500 0.077 0.586 38 R N -0.276 120.344 120.500 0.200 0.000 2.200 38 R HA -0.059 4.379 4.340 0.165 0.000 0.208 38 R C 0.742 177.087 176.300 0.075 0.000 1.033 38 R CA 2.441 58.622 56.100 0.135 0.000 1.000 38 R CB 0.049 30.406 30.300 0.095 0.000 0.906 38 R HN -0.014 8.190 8.270 0.148 0.155 0.462 39 S N -1.874 113.846 115.700 0.033 0.000 2.483 39 S HA -0.053 4.401 4.470 -0.027 0.000 0.221 39 S C -0.026 174.532 174.600 -0.070 0.000 1.030 39 S CA 1.062 59.245 58.200 -0.030 0.000 0.925 39 S CB 0.567 63.735 63.200 -0.054 0.000 0.795 39 S HN -0.260 8.040 8.310 0.035 0.031 0.511 40 G N 0.188 108.970 108.800 -0.030 0.000 2.349 40 G HA2 -0.332 3.663 3.960 0.055 0.000 0.213 40 G HA3 -0.332 3.548 3.960 -0.150 -0.009 0.213 40 G C 0.566 175.397 174.900 -0.115 0.000 1.044 40 G CA 0.763 45.827 45.100 -0.059 0.000 0.633 40 G HN 0.053 8.357 8.290 0.023 0.000 0.506 41 L N 2.725 123.827 121.223 -0.202 0.000 2.054 41 L HA -0.556 3.532 4.340 -0.419 0.000 0.220 41 L C 1.624 178.391 176.870 -0.172 0.000 1.081 41 L CA 3.177 57.862 54.840 -0.257 0.000 0.780 41 L CB -0.783 41.152 42.059 -0.206 0.000 0.893 41 L HN -0.043 7.989 8.230 -0.198 0.080 0.438 42 A N -1.559 121.098 122.820 -0.271 0.000 1.870 42 A HA -0.419 3.572 4.320 -0.548 0.000 0.219 42 A C 2.131 179.472 177.584 -0.405 0.000 1.224 42 A CA 3.024 54.723 52.037 -0.562 0.000 0.650 42 A CB -1.072 17.232 19.000 -1.159 0.000 0.836 42 A HN -0.030 7.975 8.150 -0.242 0.000 0.454 43 L N -1.783 119.406 121.223 -0.057 0.000 1.970 43 L HA -0.293 4.208 4.340 0.268 0.000 0.212 43 L C 1.754 178.613 176.870 -0.019 0.000 1.071 43 L CA 2.524 57.446 54.840 0.137 0.000 0.751 43 L CB -0.483 41.739 42.059 0.271 0.000 0.889 43 L HN -0.539 7.728 8.230 0.061 0.000 0.432 44 C N -1.290 117.995 119.300 -0.026 0.000 2.385 44 C HA -0.591 3.903 4.460 0.057 0.000 0.275 44 C C 1.988 176.998 174.990 0.033 0.000 1.199 44 C CA 4.272 63.293 59.018 0.004 0.000 1.782 44 C CB -1.782 25.910 27.740 -0.080 0.000 2.068 44 C HN -0.200 8.010 8.230 -0.032 0.000 0.471 45 A N -0.551 122.186 122.820 -0.138 0.000 1.883 45 A HA -0.278 3.748 4.320 -0.489 0.000 0.217 45 A C 2.050 179.568 177.584 -0.109 0.000 1.186 45 A CA 3.067 54.821 52.037 -0.472 0.000 0.624 45 A CB -0.982 17.357 19.000 -1.103 0.000 0.822 45 A HN 0.374 8.408 8.150 -0.170 0.014 0.444 46 I N -1.275 119.252 120.570 -0.072 0.000 2.163 46 I HA -0.560 3.646 4.170 0.060 0.000 0.243 46 I C 2.029 178.339 176.117 0.323 0.000 1.085 46 I CA 3.930 65.257 61.300 0.045 0.000 1.347 46 I CB -0.079 37.843 38.000 -0.129 0.000 1.044 46 I HN -0.526 7.513 8.210 -0.143 0.085 0.408 47 I N -1.236 119.509 120.570 0.292 0.000 2.072 47 I HA -0.645 3.940 4.170 0.691 0.000 0.235 47 I C 1.720 178.140 176.117 0.504 0.000 1.058 47 I CA 4.530 66.120 61.300 0.482 0.000 1.320 47 I CB -0.366 37.861 38.000 0.378 0.000 1.047 47 I HN -0.436 7.862 8.210 0.146 0.000 0.397 48 H N 1.204 120.448 119.070 0.291 0.000 2.368 48 H HA -0.401 4.459 4.556 0.240 -0.160 0.292 48 H C 1.162 176.662 175.328 0.287 0.000 1.117 48 H CA 3.196 59.406 56.048 0.271 0.000 1.231 48 H CB -0.113 29.811 29.762 0.270 0.000 1.359 48 H HN -0.093 8.437 8.280 0.418 0.000 0.490 49 R N -2.212 118.667 120.500 0.632 0.000 2.133 49 R HA -0.340 4.284 4.340 0.473 0.000 0.245 49 R C 2.022 178.392 176.300 0.117 0.000 1.137 49 R CA 2.410 58.752 56.100 0.403 0.000 0.947 49 R CB -0.545 29.954 30.300 0.331 0.000 0.865 49 R HN -0.474 8.162 8.270 0.634 0.015 0.437 50 F N -3.396 116.680 119.950 0.210 0.000 2.219 50 F HA -0.083 4.507 4.527 0.105 0.000 0.294 50 F C 0.878 176.716 175.800 0.064 0.000 1.086 50 F CA 2.615 60.698 58.000 0.139 0.000 1.330 50 F CB 0.873 39.977 39.000 0.173 0.000 1.047 50 F HN -0.465 8.296 8.300 0.768 0.000 0.495 51 R N -2.881 117.781 120.500 0.269 0.000 2.513 51 R HA 0.551 4.984 4.340 0.071 -0.050 0.283 51 R C -1.681 174.629 176.300 0.017 0.000 1.535 51 R CA -3.146 53.029 56.100 0.125 0.000 1.315 51 R CB 0.329 30.730 30.300 0.169 0.000 1.163 51 R HN -0.216 8.280 8.270 0.377 0.000 0.573 52 P HA -0.039 4.168 4.420 -0.550 -0.117 0.223 52 P C -0.183 177.087 177.300 -0.051 0.000 1.151 52 P CA 1.434 64.305 63.100 -0.382 0.000 0.787 52 P CB 0.494 31.840 31.700 -0.590 0.000 0.788 53 E N -3.327 116.863 120.200 -0.017 0.000 2.338 53 E HA -0.180 4.186 4.350 0.026 0.000 0.197 53 E C -0.152 176.474 176.600 0.045 0.000 1.007 53 E CA 1.608 58.021 56.400 0.022 0.000 0.849 53 E CB -1.726 27.984 29.700 0.017 0.000 0.774 53 E HN 0.361 8.666 8.360 -0.030 0.037 0.506 54 L N -2.582 118.679 121.223 0.063 0.000 2.130 54 L HA -0.058 4.311 4.340 0.048 0.000 0.200 54 L C 0.467 177.392 176.870 0.092 0.000 1.075 54 L CA 1.105 55.988 54.840 0.071 0.000 0.768 54 L CB 1.186 43.295 42.059 0.084 0.000 0.933 54 L HN -0.807 7.291 8.230 0.062 0.169 0.451 55 I N -2.412 118.247 120.570 0.148 0.000 2.509 55 I HA 0.048 4.284 4.170 0.109 0.000 0.293 55 I C -2.425 173.851 176.117 0.266 0.000 1.020 55 I CA -0.944 60.459 61.300 0.172 0.000 1.088 55 I CB 2.597 40.709 38.000 0.187 0.000 1.267 55 I HN -0.976 7.334 8.210 0.167 0.000 0.430 56 N N 4.192 123.004 118.700 0.188 0.000 2.800 56 N HA 0.182 5.141 4.740 0.364 0.000 0.240 56 N C -0.115 175.499 175.510 0.173 0.000 1.096 56 N CA -1.758 51.425 53.050 0.222 0.000 0.877 56 N CB 0.539 39.108 38.487 0.137 0.000 1.138 56 N HN 0.257 8.703 8.380 0.110 0.000 0.509 57 F N 4.075 124.046 119.950 0.035 0.000 2.147 57 F HA -0.491 4.011 4.527 -0.042 0.000 0.301 57 F C -0.593 175.193 175.800 -0.023 0.000 1.084 57 F CA 3.358 61.337 58.000 -0.036 0.000 1.268 57 F CB -0.033 38.919 39.000 -0.079 0.000 1.009 57 F HN 0.048 8.543 8.300 0.325 0.000 0.486 58 D N -3.593 116.980 120.400 0.290 0.000 2.149 58 D HA -0.278 4.490 4.640 0.212 0.000 0.194 58 D C 0.815 177.168 176.300 0.089 0.000 1.001 58 D CA 2.533 56.640 54.000 0.178 0.000 0.849 58 D CB -0.065 40.803 40.800 0.114 0.000 0.939 58 D HN 0.094 8.606 8.370 0.266 0.017 0.449 59 S N -3.246 112.481 115.700 0.044 0.000 2.446 59 S HA -0.054 4.414 4.470 -0.004 0.000 0.225 59 S C 0.424 174.979 174.600 -0.075 0.000 1.016 59 S CA 1.169 59.364 58.200 -0.010 0.000 0.943 59 S CB 1.067 64.264 63.200 -0.005 0.000 0.786 59 S HN -0.287 7.951 8.310 0.067 0.113 0.508 60 L N 2.889 124.019 121.223 -0.155 0.000 2.678 60 L HA -0.230 4.099 4.340 -0.233 -0.129 0.276 60 L C -0.886 175.803 176.870 -0.300 0.000 1.142 60 L CA 0.272 54.925 54.840 -0.312 0.000 0.961 60 L CB -1.621 40.074 42.059 -0.607 0.000 1.291 60 L HN -0.891 7.152 8.230 -0.120 0.115 0.476 61 N N 2.423 121.010 118.700 -0.187 0.000 2.438 61 N HA 0.079 4.744 4.740 -0.125 0.000 0.282 61 N C 0.755 176.184 175.510 -0.136 0.000 1.037 61 N CA -1.587 51.382 53.050 -0.135 0.000 0.942 61 N CB 2.360 40.796 38.487 -0.085 0.000 1.136 61 N HN -0.547 7.738 8.380 -0.159 0.000 0.481 62 E N 5.117 125.251 120.200 -0.111 0.000 2.113 62 E HA -0.501 3.789 4.350 -0.099 0.000 0.210 62 E C 1.070 177.629 176.600 -0.068 0.000 1.040 62 E CA 2.954 59.306 56.400 -0.079 0.000 0.847 62 E CB -0.883 28.800 29.700 -0.029 0.000 0.755 62 E HN 0.588 8.889 8.360 -0.099 0.000 0.459 63 D N -1.001 119.366 120.400 -0.055 0.000 2.133 63 D HA -0.219 4.402 4.640 -0.033 0.000 0.195 63 D C 1.665 177.932 176.300 -0.055 0.000 0.997 63 D CA 2.633 56.606 54.000 -0.044 0.000 0.840 63 D CB 0.179 40.958 40.800 -0.036 0.000 0.947 63 D HN -0.604 7.927 8.370 -0.053 -0.193 0.452 64 D N 0.399 120.755 120.400 -0.074 0.000 2.977 64 D HA 0.032 4.633 4.640 -0.065 0.000 0.241 64 D C -0.415 175.823 176.300 -0.104 0.000 1.206 64 D CA -0.415 53.535 54.000 -0.082 0.000 0.902 64 D CB -1.909 38.837 40.800 -0.090 0.000 1.131 64 D HN 0.081 8.289 8.370 -0.081 0.113 0.447 65 A N 0.415 123.182 122.820 -0.087 0.000 1.845 65 A HA -0.232 4.120 4.320 -0.121 -0.104 0.215 65 A C 1.349 178.872 177.584 -0.102 0.000 1.195 65 A CA 3.213 55.194 52.037 -0.093 0.000 0.616 65 A CB 0.119 19.085 19.000 -0.056 0.000 0.832 65 A HN -0.006 7.996 8.150 -0.067 0.107 0.443 66 V N -1.244 118.627 119.914 -0.072 0.000 2.250 66 V HA -0.546 3.540 4.120 -0.057 0.000 0.253 66 V C 1.808 177.837 176.094 -0.109 0.000 1.065 66 V CA 4.200 66.460 62.300 -0.068 0.000 1.039 66 V CB -0.498 31.303 31.823 -0.037 0.000 0.647 66 V HN 0.259 8.416 8.190 -0.054 0.000 0.446 67 E N -1.414 118.726 120.200 -0.100 0.000 2.077 67 E HA -0.358 3.934 4.350 -0.096 0.000 0.193 67 E C 2.425 178.929 176.600 -0.161 0.000 0.989 67 E CA 3.376 59.711 56.400 -0.110 0.000 0.800 67 E CB -0.756 28.893 29.700 -0.085 0.000 0.746 67 E HN 0.046 8.356 8.360 -0.084 0.000 0.452 68 N N -0.447 118.145 118.700 -0.180 0.000 2.192 68 N HA -0.311 4.303 4.740 -0.211 0.000 0.188 68 N C 2.437 177.775 175.510 -0.287 0.000 1.013 68 N CA 2.820 55.735 53.050 -0.224 0.000 0.863 68 N CB -0.651 37.689 38.487 -0.246 0.000 0.990 68 N HN 0.167 8.388 8.380 -0.157 0.065 0.430 69 N N 0.613 119.097 118.700 -0.359 0.000 2.182 69 N HA -0.158 4.166 4.740 -0.693 0.000 0.186 69 N C 1.755 176.632 175.510 -1.055 0.000 1.036 69 N CA 2.948 55.560 53.050 -0.729 0.000 0.850 69 N CB 0.120 38.258 38.487 -0.582 0.000 1.010 69 N HN 0.047 8.128 8.380 -0.273 0.135 0.432 70 Q N 1.397 120.859 119.800 -0.565 0.000 2.133 70 Q HA -0.371 3.876 4.340 -0.154 0.000 0.208 70 Q C 2.069 177.970 176.000 -0.165 0.000 0.991 70 Q CA 3.217 58.863 55.803 -0.262 0.000 0.867 70 Q CB -0.343 28.348 28.738 -0.079 0.000 0.911 70 Q HN -0.035 8.010 8.270 -0.375 0.000 0.417 71 L N -1.376 119.744 121.223 -0.172 0.000 1.956 71 L HA -0.443 3.878 4.340 -0.032 0.000 0.216 71 L C 1.148 178.004 176.870 -0.022 0.000 1.073 71 L CA 3.498 58.291 54.840 -0.077 0.000 0.762 71 L CB -0.667 41.342 42.059 -0.084 0.000 0.889 71 L HN 0.041 8.136 8.230 -0.211 0.008 0.433 72 A N -1.225 121.554 122.820 -0.067 0.000 1.873 72 A HA -0.401 3.993 4.320 0.124 0.000 0.218 72 A C 2.225 180.012 177.584 0.337 0.000 1.193 72 A CA 3.107 55.204 52.037 0.099 0.000 0.629 72 A CB -1.024 18.020 19.000 0.073 0.000 0.826 72 A HN -0.647 7.395 8.150 -0.180 0.000 0.447 73 F N -1.849 118.218 119.950 0.195 0.000 2.025 73 F HA -0.264 4.488 4.527 0.376 0.000 0.297 73 F C 2.865 178.768 175.800 0.172 0.000 1.132 73 F CA 0.621 58.762 58.000 0.235 0.000 1.191 73 F CB -1.678 37.413 39.000 0.152 0.000 0.963 73 F HN -0.025 8.197 8.300 -0.130 0.000 0.481 74 D N -1.118 119.463 120.400 0.302 0.000 2.103 74 D HA -0.353 4.385 4.640 0.163 0.000 0.190 74 D C 2.576 178.939 176.300 0.105 0.000 0.997 74 D CA 3.466 57.564 54.000 0.163 0.000 0.833 74 D CB 0.014 40.873 40.800 0.098 0.000 0.961 74 D HN -0.042 8.493 8.370 0.274 0.000 0.447 75 V N -0.399 119.563 119.914 0.080 0.000 2.317 75 V HA -0.521 3.575 4.120 -0.039 0.000 0.251 75 V C 2.105 178.124 176.094 -0.126 0.000 1.065 75 V CA 3.769 66.062 62.300 -0.012 0.000 1.049 75 V CB -0.675 31.155 31.823 0.012 0.000 0.651 75 V HN 0.074 8.323 8.190 0.098 0.000 0.450 76 A N -3.027 119.824 122.820 0.052 0.000 2.015 76 A HA -0.219 3.784 4.320 -0.529 0.000 0.219 76 A C 1.843 179.477 177.584 0.084 0.000 1.163 76 A CA 3.225 55.318 52.037 0.093 0.000 0.646 76 A CB -0.705 18.716 19.000 0.703 0.000 0.806 76 A HN 0.290 8.490 8.150 0.219 0.081 0.448 77 E N -2.435 117.830 120.200 0.109 0.000 2.385 77 E HA -0.149 4.248 4.350 0.105 0.016 0.194 77 E C 2.478 179.095 176.600 0.028 0.000 1.013 77 E CA 2.195 58.649 56.400 0.090 0.000 0.866 77 E CB 0.015 29.783 29.700 0.114 0.000 0.832 77 E HN -0.135 8.150 8.360 0.141 0.159 0.500 78 R N -1.513 118.972 120.500 -0.024 0.000 2.175 78 R HA -0.029 4.305 4.340 -0.009 0.000 0.202 78 R C 1.662 177.913 176.300 -0.081 0.000 1.018 78 R CA 2.448 58.525 56.100 -0.038 0.000 1.029 78 R CB 0.605 30.884 30.300 -0.034 0.000 0.959 78 R HN 0.113 8.185 8.270 -0.043 0.172 0.480 79 E N -1.231 118.843 120.200 -0.210 0.000 2.094 79 E HA -0.059 4.224 4.350 -0.111 0.000 0.193 79 E C 1.446 177.996 176.600 -0.082 0.000 0.950 79 E CA 1.709 57.959 56.400 -0.250 0.000 0.842 79 E CB 0.454 29.834 29.700 -0.534 0.000 0.816 79 E HN -0.027 8.159 8.360 -0.291 0.000 0.465 80 F N -2.721 117.269 119.950 0.067 0.000 2.569 80 F HA 0.149 4.681 4.527 0.008 0.000 0.295 80 F C 1.211 177.014 175.800 0.005 0.000 1.115 80 F CA -0.333 57.684 58.000 0.029 0.000 1.450 80 F CB 0.049 39.073 39.000 0.039 0.000 1.107 80 F HN -0.795 7.021 8.300 -0.672 0.081 0.563 81 G N -1.391 107.489 108.800 0.133 0.000 2.143 81 G HA2 -0.438 3.737 3.960 0.059 0.000 0.248 81 G HA3 -0.438 3.562 3.960 0.068 0.000 0.248 81 G C -0.449 174.499 174.900 0.081 0.000 0.991 81 G CA 0.356 45.505 45.100 0.082 0.000 0.689 81 G HN -0.220 7.944 8.290 0.068 0.166 0.522 82 I N 2.527 123.165 120.570 0.113 0.000 2.322 82 I HA 0.099 4.280 4.170 0.018 0.000 0.292 82 I C -1.920 174.270 176.117 0.121 0.000 1.060 82 I CA -2.686 58.648 61.300 0.057 0.000 1.309 82 I CB 0.441 38.393 38.000 -0.080 0.000 1.415 82 I HN -0.359 7.833 8.210 0.183 0.127 0.492 83 P HA 0.227 4.701 4.420 0.090 0.000 0.271 83 P C -2.353 175.012 177.300 0.109 0.000 1.216 83 P CA -2.268 60.886 63.100 0.089 0.000 0.771 83 P CB -0.363 31.363 31.700 0.042 0.000 0.864 84 P HA 0.064 4.185 4.420 -0.497 0.000 0.271 84 P C -0.634 176.437 177.300 -0.382 0.000 1.220 84 P CA -0.293 62.590 63.100 -0.361 0.000 0.768 84 P CB 0.561 31.952 31.700 -0.514 0.000 0.848 85 V N -1.229 118.326 119.914 -0.598 0.000 2.548 85 V HA -0.194 3.801 4.120 -0.208 0.000 0.249 85 V C -0.423 175.488 176.094 -0.305 0.000 1.055 85 V CA 1.505 63.587 62.300 -0.363 0.000 1.065 85 V CB 0.014 31.630 31.823 -0.346 0.000 0.681 85 V HN 0.049 7.583 8.190 -1.093 0.000 0.462 86 T N -1.235 113.070 114.554 -0.414 0.000 2.916 86 T HA 0.189 4.457 4.350 -0.137 0.000 0.292 86 T C -1.324 173.302 174.700 -0.122 0.000 1.064 86 T CA -1.762 60.210 62.100 -0.213 0.000 1.011 86 T CB 1.853 70.635 68.868 -0.144 0.000 1.152 86 T HN -0.665 7.163 8.240 -0.687 0.000 0.510 87 T N 0.005 114.573 114.554 0.024 0.000 2.845 87 T HA 0.189 4.650 4.350 0.184 0.000 0.288 87 T C 1.315 176.149 174.700 0.224 0.000 0.980 87 T CA -1.061 61.119 62.100 0.134 0.000 1.071 87 T CB 2.397 71.309 68.868 0.074 0.000 0.941 87 T HN -0.121 8.122 8.240 0.005 0.000 0.487 88 G N 4.488 113.470 108.800 0.304 0.000 2.624 88 G HA2 -0.483 3.584 3.960 0.179 0.000 0.221 88 G HA3 -0.483 3.493 3.960 0.028 0.000 0.221 88 G C 0.754 175.702 174.900 0.081 0.000 1.169 88 G CA 2.417 47.605 45.100 0.147 0.000 0.771 88 G HN 0.813 9.318 8.290 0.358 0.000 0.598 89 K N 0.685 121.121 120.400 0.061 0.000 2.009 89 K HA -0.421 3.912 4.320 0.022 0.000 0.210 89 K C 1.992 178.618 176.600 0.043 0.000 1.049 89 K CA 3.568 59.877 56.287 0.037 0.000 0.929 89 K CB -0.314 32.203 32.500 0.029 0.000 0.714 89 K HN -0.047 8.243 8.250 0.068 0.000 0.440 90 E N -0.517 119.714 120.200 0.051 0.000 2.077 90 E HA -0.285 4.084 4.350 0.030 0.000 0.193 90 E C 2.377 179.009 176.600 0.053 0.000 0.989 90 E CA 2.726 59.151 56.400 0.042 0.000 0.800 90 E CB -0.493 29.225 29.700 0.030 0.000 0.746 90 E HN -0.745 7.587 8.360 0.059 0.063 0.452 91 M N -0.878 118.775 119.600 0.088 0.000 2.082 91 M HA -0.368 4.169 4.480 0.094 0.000 0.258 91 M C 1.759 178.107 176.300 0.079 0.000 1.069 91 M CA 2.813 58.178 55.300 0.109 0.000 1.102 91 M CB -0.262 32.458 32.600 0.201 0.000 1.336 91 M HN 0.265 8.443 8.290 0.113 0.180 0.404 92 A N -3.507 119.347 122.820 0.056 0.000 1.930 92 A HA -0.057 4.404 4.320 0.038 -0.118 0.215 92 A C 2.042 179.643 177.584 0.029 0.000 1.176 92 A CA 2.156 54.214 52.037 0.034 0.000 0.632 92 A CB -0.162 18.846 19.000 0.013 0.000 0.819 92 A HN -0.306 7.878 8.150 0.056 0.000 0.445 93 S N 0.658 116.375 115.700 0.028 0.000 2.343 93 S HA -0.320 4.161 4.470 0.017 0.000 0.219 93 S C 0.451 175.065 174.600 0.024 0.000 1.033 93 S CA 3.390 61.603 58.200 0.022 0.000 1.014 93 S CB 0.165 63.377 63.200 0.020 0.000 0.915 93 S HN 0.140 8.295 8.310 0.032 0.174 0.435 94 A N 0.616 123.453 122.820 0.028 0.000 2.548 94 A HA -0.145 4.188 4.320 0.021 0.000 0.247 94 A C -0.689 176.914 177.584 0.032 0.000 1.067 94 A CA 0.983 53.036 52.037 0.027 0.000 0.757 94 A CB 0.270 19.286 19.000 0.027 0.000 0.996 94 A HN -0.232 7.827 8.150 0.031 0.110 0.504 95 Q N 2.841 122.657 119.800 0.027 0.000 2.020 95 Q HA -0.191 4.167 4.340 0.031 0.000 0.198 95 Q C -0.029 175.993 176.000 0.036 0.000 0.974 95 Q CA 2.042 57.862 55.803 0.029 0.000 0.829 95 Q CB 0.449 29.201 28.738 0.023 0.000 0.894 95 Q HN 0.245 8.528 8.270 0.022 0.000 0.433 96 E N -0.880 119.339 120.200 0.032 0.000 2.331 96 E HA 0.335 4.712 4.350 0.046 0.000 0.243 96 E C -2.033 174.586 176.600 0.031 0.000 0.925 96 E CA -3.579 52.843 56.400 0.036 0.000 0.760 96 E CB 0.534 30.252 29.700 0.030 0.000 1.254 96 E HN -0.189 8.186 8.360 0.026 0.000 0.419 97 P HA 0.027 4.457 4.420 0.017 0.000 0.282 97 P C -1.166 176.144 177.300 0.017 0.000 1.286 97 P CA -0.738 62.377 63.100 0.025 0.000 0.777 97 P CB 0.738 32.458 31.700 0.033 0.000 1.184 98 D N 1.018 121.420 120.400 0.003 0.000 2.365 98 D HA 0.021 4.662 4.640 0.003 0.000 0.237 98 D C 0.509 176.806 176.300 -0.006 0.000 1.190 98 D CA -0.108 53.891 54.000 -0.003 0.000 0.867 98 D CB 0.157 40.950 40.800 -0.012 0.000 1.050 98 D HN 0.121 8.489 8.370 -0.004 0.000 0.491 99 K N 5.686 126.088 120.400 0.002 0.000 2.189 99 K HA -0.470 3.851 4.320 0.003 0.000 0.207 99 K C 0.973 177.561 176.600 -0.019 0.000 1.046 99 K CA 3.108 59.395 56.287 -0.001 0.000 0.928 99 K CB 0.075 32.581 32.500 0.009 0.000 0.720 99 K HN 0.315 8.570 8.250 0.009 0.000 0.458 100 L N -1.318 119.894 121.223 -0.019 0.000 1.961 100 L HA -0.157 4.166 4.340 -0.029 0.000 0.209 100 L C 1.916 178.769 176.870 -0.029 0.000 1.075 100 L CA 3.232 58.057 54.840 -0.025 0.000 0.749 100 L CB -1.589 40.457 42.059 -0.021 0.000 0.890 100 L HN -0.089 8.100 8.230 -0.013 0.033 0.433 101 S N -1.638 114.044 115.700 -0.029 0.000 2.423 101 S HA -0.361 4.092 4.470 -0.028 0.000 0.238 101 S C 2.414 176.996 174.600 -0.031 0.000 1.028 101 S CA 3.392 61.572 58.200 -0.034 0.000 1.000 101 S CB -0.275 62.896 63.200 -0.048 0.000 0.797 101 S HN 0.072 8.366 8.310 -0.026 0.000 0.487 102 M N 0.947 120.523 119.600 -0.041 0.000 2.098 102 M HA -0.303 4.149 4.480 -0.047 0.000 0.262 102 M C 1.582 177.843 176.300 -0.064 0.000 1.072 102 M CA 1.461 56.725 55.300 -0.060 0.000 1.133 102 M CB -0.748 31.797 32.600 -0.092 0.000 1.344 102 M HN -0.404 7.736 8.290 -0.038 0.126 0.414 103 V N 0.654 120.522 119.914 -0.076 0.000 2.252 103 V HA -0.620 3.424 4.120 -0.126 0.000 0.249 103 V C 1.873 177.925 176.094 -0.069 0.000 1.056 103 V CA 5.574 67.820 62.300 -0.089 0.000 1.022 103 V CB -0.602 31.176 31.823 -0.075 0.000 0.641 103 V HN 0.093 8.245 8.190 -0.064 0.000 0.445 104 M N -2.421 117.154 119.600 -0.041 0.000 2.144 104 M HA -0.411 4.033 4.480 -0.061 0.000 0.260 104 M C 1.612 177.904 176.300 -0.013 0.000 1.067 104 M CA 3.940 59.220 55.300 -0.034 0.000 1.095 104 M CB -0.583 32.006 32.600 -0.018 0.000 1.365 104 M HN -0.251 8.017 8.290 -0.036 0.000 0.406 105 Y N 0.448 120.681 120.300 -0.113 0.000 2.153 105 Y HA -0.331 4.143 4.550 -0.127 0.000 0.289 105 Y C 2.019 177.877 175.900 -0.070 0.000 1.119 105 Y CA 3.114 61.151 58.100 -0.106 0.000 1.116 105 Y CB 0.376 38.781 38.460 -0.092 0.000 1.004 105 Y HN -1.020 7.210 8.280 0.111 0.116 0.501 106 L N -1.372 119.844 121.223 -0.012 0.000 2.051 106 L HA -0.638 3.804 4.340 0.169 0.000 0.214 106 L C 2.176 179.019 176.870 -0.044 0.000 1.076 106 L CA 3.362 58.181 54.840 -0.036 0.000 0.758 106 L CB -0.860 41.045 42.059 -0.257 0.000 0.890 106 L HN 0.584 8.845 8.230 0.051 0.000 0.433 107 S N -1.011 114.622 115.700 -0.111 0.000 2.381 107 S HA -0.453 3.945 4.470 -0.121 0.000 0.230 107 S C 1.735 176.263 174.600 -0.121 0.000 1.052 107 S CA 3.810 61.939 58.200 -0.119 0.000 1.068 107 S CB -0.894 62.222 63.200 -0.140 0.000 0.918 107 S HN 0.436 8.565 8.310 -0.113 0.114 0.448 108 K N 0.597 120.843 120.400 -0.257 0.000 2.089 108 K HA -0.370 3.792 4.320 -0.263 0.000 0.210 108 K C 2.683 179.056 176.600 -0.378 0.000 1.048 108 K CA 3.010 59.071 56.287 -0.377 0.000 0.926 108 K CB -0.274 31.861 32.500 -0.608 0.000 0.714 108 K HN -0.589 7.492 8.250 -0.281 0.000 0.448 109 F N -3.147 116.677 119.950 -0.211 0.000 2.325 109 F HA -0.227 4.227 4.527 -0.123 0.000 0.299 109 F C 2.050 177.682 175.800 -0.280 0.000 1.090 109 F CA 2.748 60.633 58.000 -0.192 0.000 1.392 109 F CB -0.501 38.390 39.000 -0.182 0.000 1.053 109 F HN -0.083 7.930 8.300 -0.286 0.115 0.521 110 Y N 1.056 121.146 120.300 -0.350 0.000 2.153 110 Y HA -0.450 2.957 4.550 -1.905 0.000 0.289 110 Y C 1.148 176.685 175.900 -0.606 0.000 1.127 110 Y CA 3.769 61.333 58.100 -0.894 0.000 1.131 110 Y CB 0.467 38.527 38.460 -0.667 0.000 0.995 110 Y HN -0.228 7.895 8.280 -0.002 0.156 0.505 111 E N -1.125 118.932 120.200 -0.238 0.000 2.072 111 E HA -0.380 3.715 4.350 -0.426 0.000 0.190 111 E C 1.489 177.949 176.600 -0.233 0.000 0.982 111 E CA 2.353 58.603 56.400 -0.249 0.000 0.803 111 E CB -0.415 29.245 29.700 -0.067 0.000 0.755 111 E HN 0.037 8.387 8.360 -0.016 0.000 0.453 112 L N -1.460 119.666 121.223 -0.161 0.000 2.079 112 L HA -0.292 3.937 4.340 -0.186 0.000 0.210 112 L C 0.876 177.666 176.870 -0.133 0.000 1.081 112 L CA 2.319 57.069 54.840 -0.149 0.000 0.752 112 L CB -0.103 41.845 42.059 -0.185 0.000 0.896 112 L HN -0.417 7.719 8.230 -0.156 0.000 0.433 113 F N -4.584 115.166 119.950 -0.333 0.000 2.220 113 F HA -0.123 4.213 4.527 -0.318 0.000 0.290 113 F C 0.853 176.511 175.800 -0.237 0.000 1.080 113 F CA 1.675 59.516 58.000 -0.265 0.000 1.318 113 F CB 0.578 39.571 39.000 -0.012 0.000 1.063 113 F HN -0.953 7.440 8.300 0.179 0.014 0.498 114 R N 1.640 121.991 120.500 -0.248 0.000 2.413 114 R HA -0.233 4.028 4.340 -0.131 0.000 0.333 114 R C -0.221 175.945 176.300 -0.225 0.000 1.074 114 R CA 0.629 56.526 56.100 -0.339 0.000 0.982 114 R CB -0.443 29.329 30.300 -0.879 0.000 0.981 114 R HN 0.017 7.896 8.270 -0.467 0.111 0.452 115 G N 4.124 112.859 108.800 -0.108 0.000 3.345 115 G HA2 0.204 4.100 3.960 -0.105 0.000 0.202 115 G HA3 0.204 4.121 3.960 -0.072 0.000 0.202 115 G C -1.286 173.585 174.900 -0.048 0.000 1.740 115 G CA -0.391 44.658 45.100 -0.084 0.000 0.806 115 G HN -0.352 7.907 8.290 -0.051 0.000 0.718 116 T N -0.359 114.181 114.554 -0.023 0.000 2.930 116 T HA 0.161 4.503 4.350 -0.013 0.000 0.306 116 T C -1.134 173.571 174.700 0.009 0.000 1.045 116 T CA -2.117 59.979 62.100 -0.007 0.000 1.134 116 T CB 0.689 69.557 68.868 -0.000 0.000 0.961 116 T HN -0.340 7.886 8.240 -0.023 0.000 0.545 117 P HA 0.099 4.537 4.420 0.031 0.000 0.271 117 P C -1.422 175.897 177.300 0.032 0.000 1.216 117 P CA -0.047 63.068 63.100 0.025 0.000 0.776 117 P CB 0.459 32.172 31.700 0.020 0.000 0.881 118 L N -2.207 119.043 121.223 0.044 0.000 2.493 118 L HA 0.322 4.683 4.340 0.035 0.000 0.265 118 L C -0.638 176.260 176.870 0.047 0.000 0.954 118 L CA -1.095 53.771 54.840 0.044 0.000 0.844 118 L CB 2.190 44.280 42.059 0.052 0.000 1.302 118 L HN -0.393 7.868 8.230 0.052 0.000 0.405 119 R N 2.134 122.656 120.500 0.037 0.000 2.598 119 R HA -0.035 4.326 4.340 0.036 0.000 0.266 119 R C -1.555 174.770 176.300 0.041 0.000 0.977 119 R CA -1.230 54.891 56.100 0.035 0.000 1.097 119 R CB -1.094 29.223 30.300 0.027 0.000 0.911 119 R HN 0.258 8.547 8.270 0.032 0.000 0.419 120 P HA 0.082 4.535 4.420 0.054 0.000 0.271 120 P C -0.009 177.311 177.300 0.033 0.000 1.226 120 P CA -0.445 62.681 63.100 0.044 0.000 0.765 120 P CB 0.197 31.923 31.700 0.043 0.000 0.835 121 V N 0.000 119.933 119.914 0.031 0.000 2.409 121 V HA 0.000 4.131 4.120 0.018 0.000 0.244 121 V CA 0.000 62.312 62.300 0.019 0.000 1.235 121 V CB 0.000 31.831 31.823 0.013 0.000 1.184 121 V HN 0.000 8.214 8.190 0.040 0.000 0.556