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 1un4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTAc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR R 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.393 176.300 0.154 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 N N 0.090 118.869 118.700 0.130 0.000 2.340 3 N HA 0.245 4.987 4.740 0.004 0.000 0.236 3 N C 1.804 177.400 175.510 0.143 0.000 1.296 3 N CA 0.591 53.706 53.050 0.108 0.000 0.896 3 N CB 0.945 39.474 38.487 0.071 0.000 1.127 3 N HN 0.801 9.181 8.380 -0.000 0.000 0.442 4 S N 0.582 116.343 115.700 0.101 0.000 2.382 4 S HA -0.166 4.306 4.470 0.004 0.000 0.228 4 S C 1.593 176.274 174.600 0.134 0.000 1.027 4 S CA 0.785 59.043 58.200 0.096 0.000 0.991 4 S CB -0.245 62.987 63.200 0.053 0.000 0.823 4 S HN 0.555 8.865 8.310 -0.000 0.000 0.469 5 R N -0.515 120.070 120.500 0.142 0.000 2.115 5 R HA 0.004 4.346 4.340 0.004 0.000 0.230 5 R C 2.304 178.761 176.300 0.261 0.000 1.111 5 R CA 1.433 57.646 56.100 0.189 0.000 0.976 5 R CB -0.512 29.874 30.300 0.143 0.000 0.870 5 R HN 0.616 8.886 8.270 -0.000 0.000 0.445 6 Y N 1.620 121.984 120.300 0.106 0.000 2.200 6 Y HA -0.214 4.338 4.550 0.002 0.000 0.290 6 Y C 2.434 178.438 175.900 0.172 0.000 1.137 6 Y CA 1.859 60.020 58.100 0.101 0.000 1.163 6 Y CB -0.542 37.932 38.460 0.023 0.000 0.988 6 Y HN 0.083 8.363 8.280 -0.000 0.000 0.518 7 T N -2.436 112.108 114.554 -0.017 0.000 2.821 7 T HA -0.242 4.110 4.350 0.004 0.000 0.267 7 T C 2.005 176.709 174.700 0.007 0.000 1.046 7 T CA 1.724 63.767 62.100 -0.096 0.000 1.139 7 T CB -1.060 67.815 68.868 0.013 0.000 0.871 7 T HN 0.639 8.879 8.240 -0.000 0.000 0.454 8 H N -0.138 118.940 119.070 0.013 0.000 2.352 8 H HA -0.102 4.456 4.556 0.004 0.000 0.299 8 H C 2.054 177.411 175.328 0.048 0.000 1.097 8 H CA 1.787 57.852 56.048 0.028 0.000 1.311 8 H CB -0.365 29.430 29.762 0.056 0.000 1.377 8 H HN 0.459 8.739 8.280 -0.000 0.000 0.504 9 F N 1.406 121.313 119.950 -0.072 0.000 2.095 9 F HA -0.236 4.291 4.527 0.001 0.000 0.298 9 F C 2.366 178.100 175.800 -0.109 0.000 1.104 9 F CA 1.353 59.323 58.000 -0.050 0.000 1.232 9 F CB -0.551 38.471 39.000 0.036 0.000 0.987 9 F HN 0.057 8.357 8.300 -0.000 0.000 0.475 10 L N -0.549 120.629 121.223 -0.074 0.000 2.046 10 L HA -0.240 4.102 4.340 0.004 0.000 0.208 10 L C 2.352 179.164 176.870 -0.096 0.000 1.077 10 L CA 1.832 56.606 54.840 -0.111 0.000 0.747 10 L CB -1.269 40.690 42.059 -0.167 0.000 0.896 10 L HN 0.156 8.386 8.230 -0.000 0.000 0.432 11 T N -0.991 113.477 114.554 -0.143 0.000 2.746 11 T HA -0.201 4.151 4.350 0.004 0.000 0.267 11 T C 1.886 176.445 174.700 -0.235 0.000 1.039 11 T CA 1.261 63.282 62.100 -0.133 0.000 1.142 11 T CB -0.123 68.682 68.868 -0.106 0.000 0.866 11 T HN 0.407 8.647 8.240 -0.000 0.000 0.444 12 Q N -0.477 119.016 119.800 -0.512 0.000 2.269 12 Q HA 0.009 4.351 4.340 0.004 0.000 0.201 12 Q C 1.255 176.563 176.000 -1.152 0.000 0.946 12 Q CA 0.806 56.108 55.803 -0.835 0.000 0.877 12 Q CB 0.233 28.269 28.738 -1.170 0.000 0.963 12 Q HN 0.614 8.884 8.270 -0.000 0.000 0.472 13 H N -2.436 116.279 119.070 -0.590 0.000 3.398 13 H HA 0.141 4.700 4.556 0.005 0.000 0.260 13 H C -0.977 174.154 175.328 -0.329 0.000 1.189 13 H CA -0.095 55.522 56.048 -0.718 0.000 1.145 13 H CB 0.667 29.798 29.762 -1.052 0.000 1.599 13 H HN 0.069 8.349 8.280 -0.000 0.000 0.615 14 Y N 1.802 122.027 120.300 -0.126 0.000 2.350 14 Y HA 0.423 4.974 4.550 0.002 0.000 0.338 14 Y C -1.353 174.618 175.900 0.118 0.000 0.961 14 Y CA -1.270 56.820 58.100 -0.016 0.000 1.100 14 Y CB 1.487 39.915 38.460 -0.054 0.000 1.179 14 Y HN -0.087 8.193 8.280 -0.000 0.000 0.454 15 D N 4.463 124.614 120.400 -0.416 0.000 2.479 15 D HA 0.455 5.097 4.640 0.004 0.000 0.246 15 D C 0.248 176.310 176.300 -0.396 0.000 1.336 15 D CA 0.201 53.991 54.000 -0.350 0.000 0.967 15 D CB 1.592 42.350 40.800 -0.069 0.000 1.275 15 D HN 0.709 9.079 8.370 -0.000 0.000 0.577 16 A N 3.721 126.158 122.820 -0.637 0.000 1.865 16 A HA 0.209 4.531 4.320 0.004 0.000 0.217 16 A C 1.332 178.854 177.584 -0.103 0.000 1.191 16 A CA 1.979 53.790 52.037 -0.376 0.000 0.623 16 A CB -0.369 18.557 19.000 -0.123 0.000 0.826 16 A HN 0.653 8.803 8.150 -0.000 0.000 0.444 17 K N 1.009 121.338 120.400 -0.118 0.000 2.756 17 K HA 0.561 4.883 4.320 0.004 0.000 0.218 17 K C -2.865 173.623 176.600 -0.186 0.000 1.057 17 K CA -1.245 54.968 56.287 -0.124 0.000 1.056 17 K CB 0.156 32.615 32.500 -0.069 0.000 1.235 17 K HN 0.487 8.737 8.250 -0.000 0.000 0.547 18 P HA 0.446 4.866 4.420 -0.000 0.000 0.276 18 P C 0.581 177.672 177.300 -0.347 0.000 1.244 18 P CA 0.135 62.989 63.100 -0.409 0.000 0.801 18 P CB 1.458 32.637 31.700 -0.868 0.000 1.006 19 Q N 1.852 121.483 119.800 -0.281 0.000 1.738 19 Q HA 0.328 4.670 4.340 0.004 0.000 0.471 19 Q C 1.275 177.122 176.000 -0.256 0.000 0.931 19 Q CA 0.950 56.629 55.803 -0.207 0.000 0.869 19 Q CB -1.255 27.483 28.738 -0.000 0.000 1.561 19 Q HN 0.743 9.013 8.270 -0.000 0.000 0.400 20 G N 0.023 108.703 108.800 -0.201 0.000 2.415 20 G HA2 0.475 4.437 3.960 0.004 0.000 0.269 20 G HA3 0.475 4.437 3.960 0.004 0.000 0.269 20 G C -0.375 174.335 174.900 -0.317 0.000 1.209 20 G CA -0.464 44.523 45.100 -0.190 0.000 0.835 20 G HN 0.411 8.701 8.290 -0.000 0.000 0.534 21 R N 1.356 121.676 120.500 -0.300 0.000 3.472 21 R HA 0.207 4.549 4.340 0.004 0.000 0.322 21 R C -0.357 175.898 176.300 -0.076 0.000 1.330 21 R CA -0.537 55.343 56.100 -0.367 0.000 1.387 21 R CB 0.407 30.480 30.300 -0.378 0.000 1.446 21 R HN 0.756 9.026 8.270 -0.000 0.000 0.628 22 D N -1.564 118.841 120.400 0.009 0.000 2.549 22 D HA 0.084 4.726 4.640 0.004 0.000 0.270 22 D C 0.336 176.705 176.300 0.116 0.000 1.181 22 D CA -0.623 53.410 54.000 0.055 0.000 1.070 22 D CB 0.644 41.462 40.800 0.029 0.000 1.154 22 D HN -0.205 8.165 8.370 -0.000 0.000 0.602 23 D N -0.408 120.047 120.400 0.091 0.000 2.116 23 D HA -0.158 4.484 4.640 0.004 0.000 0.193 23 D C 2.021 178.379 176.300 0.098 0.000 0.998 23 D CA 1.410 55.472 54.000 0.102 0.000 0.836 23 D CB -0.170 40.678 40.800 0.080 0.000 0.951 23 D HN 0.360 8.730 8.370 -0.000 0.000 0.449 24 R N -0.695 119.851 120.500 0.077 0.000 2.120 24 R HA -0.152 4.190 4.340 0.004 0.000 0.234 24 R C 2.233 178.562 176.300 0.048 0.000 1.123 24 R CA 0.867 57.001 56.100 0.055 0.000 0.975 24 R CB -0.475 29.849 30.300 0.040 0.000 0.866 24 R HN 0.338 8.608 8.270 -0.000 0.000 0.446 25 Y N 0.151 120.422 120.300 -0.048 0.000 2.145 25 Y HA -0.318 4.232 4.550 0.001 0.000 0.286 25 Y C 2.162 177.992 175.900 -0.118 0.000 1.145 25 Y CA 1.354 59.397 58.100 -0.095 0.000 1.148 25 Y CB -0.624 37.769 38.460 -0.111 0.000 0.981 25 Y HN 0.013 8.293 8.280 -0.000 0.000 0.507 26 c N 1.118 119.639 118.600 -0.131 0.000 2.413 26 c HA -0.214 4.358 4.570 0.004 0.000 0.277 26 c C 2.592 176.531 174.090 -0.252 0.000 1.228 26 c CA 1.745 57.921 56.329 -0.254 0.000 1.731 26 c CB -1.123 41.371 42.510 -0.026 0.000 2.042 26 c HN 0.660 8.890 8.230 -0.000 0.000 0.468 27 E N 0.339 120.517 120.200 -0.037 0.000 2.130 27 E HA -0.228 4.124 4.350 0.004 0.000 0.196 27 E C 2.275 178.841 176.600 -0.056 0.000 0.998 27 E CA 1.724 58.158 56.400 0.057 0.000 0.806 27 E CB -0.239 29.519 29.700 0.096 0.000 0.738 27 E HN 0.703 9.063 8.360 -0.000 0.000 0.459 28 S N 0.515 116.132 115.700 -0.139 0.000 2.388 28 S HA -0.056 4.416 4.470 0.004 0.000 0.223 28 S C 2.036 176.490 174.600 -0.244 0.000 1.034 28 S CA 0.342 58.450 58.200 -0.152 0.000 0.963 28 S CB -0.045 63.081 63.200 -0.123 0.000 0.827 28 S HN 0.304 8.614 8.310 -0.000 0.000 0.481 29 I N 0.914 121.214 120.570 -0.450 0.000 2.394 29 I HA -0.104 4.068 4.170 0.004 0.000 0.251 29 I C 2.147 178.071 176.117 -0.321 0.000 1.136 29 I CA 1.051 62.034 61.300 -0.528 0.000 1.425 29 I CB -0.109 37.257 38.000 -1.056 0.000 1.079 29 I HN 0.313 8.523 8.210 -0.000 0.000 0.425 30 M N 0.183 119.619 119.600 -0.274 0.000 2.117 30 M HA -0.194 4.288 4.480 0.004 0.000 0.262 30 M C 2.346 178.603 176.300 -0.073 0.000 1.065 30 M CA 1.731 56.935 55.300 -0.160 0.000 1.114 30 M CB -1.339 31.081 32.600 -0.299 0.000 1.361 30 M HN 0.239 8.529 8.290 -0.000 0.000 0.408 31 R N -0.673 119.791 120.500 -0.060 0.000 2.070 31 R HA -0.123 4.219 4.340 0.004 0.000 0.233 31 R C 2.373 178.649 176.300 -0.040 0.000 1.137 31 R CA 1.423 57.508 56.100 -0.024 0.000 0.945 31 R CB -0.409 29.881 30.300 -0.017 0.000 0.845 31 R HN 0.295 8.565 8.270 -0.000 0.000 0.430 32 R N 0.564 121.018 120.500 -0.076 0.000 2.103 32 R HA -0.101 4.241 4.340 0.004 0.000 0.242 32 R C 1.713 177.979 176.300 -0.057 0.000 1.142 32 R CA 1.484 57.539 56.100 -0.075 0.000 0.960 32 R CB 0.097 30.325 30.300 -0.119 0.000 0.858 32 R HN 0.017 8.287 8.270 -0.000 0.000 0.439 33 R N -0.694 119.770 120.500 -0.060 0.000 2.310 33 R HA 0.120 4.462 4.340 0.004 0.000 0.202 33 R C 0.612 176.898 176.300 -0.024 0.000 0.933 33 R CA 0.764 56.843 56.100 -0.035 0.000 1.054 33 R CB 0.284 30.579 30.300 -0.007 0.000 0.985 33 R HN 0.513 8.783 8.270 -0.000 0.000 0.489 34 G N 1.295 110.087 108.800 -0.014 0.000 2.212 34 G HA2 -0.208 3.754 3.960 0.004 0.000 0.255 34 G HA3 -0.208 3.754 3.960 0.004 0.000 0.255 34 G C -0.003 174.900 174.900 0.006 0.000 1.062 34 G CA -0.229 44.874 45.100 0.005 0.000 0.815 34 G HN 0.197 8.487 8.290 -0.000 0.000 0.497 35 L N 1.185 122.405 121.223 -0.006 0.000 3.017 35 L HA 0.405 4.747 4.340 0.004 0.000 0.255 35 L C 1.737 178.619 176.870 0.019 0.000 1.247 35 L CA 1.130 55.961 54.840 -0.015 0.000 1.038 35 L CB 0.335 42.355 42.059 -0.065 0.000 1.380 35 L HN 0.520 8.750 8.230 -0.000 0.000 0.548 36 T N -4.843 109.735 114.554 0.040 0.000 3.170 36 T HA 0.255 4.607 4.350 0.004 0.000 0.288 36 T C 0.426 175.164 174.700 0.063 0.000 0.992 36 T CA 0.073 62.211 62.100 0.063 0.000 0.909 36 T CB 0.022 68.945 68.868 0.092 0.000 1.133 36 T HN 0.129 8.369 8.240 -0.000 0.000 0.530 37 S N 1.867 117.605 115.700 0.063 0.000 2.524 37 S HA 0.632 5.104 4.470 0.004 0.000 0.227 37 S C -2.780 171.854 174.600 0.057 0.000 1.304 37 S CA -1.019 57.264 58.200 0.139 0.000 1.185 37 S CB 1.092 64.467 63.200 0.293 0.000 1.104 37 S HN 0.277 8.587 8.310 -0.000 0.000 0.475 38 P HA 0.469 4.889 4.420 -0.000 0.000 0.278 38 P C -0.346 176.783 177.300 -0.285 0.000 1.258 38 P CA -0.672 62.064 63.100 -0.607 0.000 0.811 38 P CB 0.485 31.537 31.700 -1.080 0.000 1.063 39 c N 1.205 119.646 118.600 -0.264 0.000 2.592 39 c HA 0.095 4.667 4.570 0.004 0.000 0.408 39 c C 1.091 175.146 174.090 -0.058 0.000 1.436 39 c CA -0.181 56.098 56.329 -0.085 0.000 1.595 39 c CB -1.980 40.456 42.510 -0.123 0.000 2.487 39 c HN 0.445 8.675 8.230 -0.000 0.000 0.610 40 K N 2.179 122.609 120.400 0.050 0.000 2.401 40 K HA 0.037 4.359 4.320 0.004 0.000 0.278 40 K C 0.979 177.643 176.600 0.106 0.000 1.018 40 K CA 0.303 56.616 56.287 0.043 0.000 0.981 40 K CB 0.361 32.872 32.500 0.018 0.000 0.933 40 K HN 0.710 8.960 8.250 -0.000 0.000 0.477 41 D N 2.900 123.324 120.400 0.041 0.000 2.144 41 D HA -0.091 4.552 4.640 0.004 0.000 0.199 41 D C 0.010 176.377 176.300 0.110 0.000 0.984 41 D CA 1.225 55.253 54.000 0.046 0.000 0.834 41 D CB 0.239 41.046 40.800 0.012 0.000 0.955 41 D HN 0.463 8.833 8.370 -0.000 0.000 0.465 42 I N -0.890 119.738 120.570 0.096 0.000 2.775 42 I HA 0.341 4.513 4.170 0.004 0.000 0.295 42 I C -1.953 174.170 176.117 0.009 0.000 1.287 42 I CA -0.875 60.477 61.300 0.087 0.000 1.029 42 I CB 1.845 39.891 38.000 0.077 0.000 1.282 42 I HN -0.141 8.069 8.210 -0.000 0.000 0.426 43 N N 3.286 121.945 118.700 -0.069 0.000 2.369 43 N HA 0.515 5.257 4.740 0.004 0.000 0.287 43 N C -1.717 173.610 175.510 -0.304 0.000 1.067 43 N CA -0.230 52.692 53.050 -0.213 0.000 0.888 43 N CB 2.329 40.611 38.487 -0.341 0.000 1.616 43 N HN 0.459 8.839 8.380 -0.000 0.000 0.482 44 T N 2.805 117.143 114.554 -0.360 0.000 2.794 44 T HA 0.493 4.845 4.350 0.004 0.000 0.280 44 T C -0.860 173.519 174.700 -0.535 0.000 0.987 44 T CA -0.148 61.682 62.100 -0.449 0.000 0.993 44 T CB 0.230 68.669 68.868 -0.714 0.000 0.939 44 T HN 0.239 8.479 8.240 -0.000 0.000 0.449 45 F N 2.064 121.854 119.950 -0.266 0.000 2.443 45 F HA 0.585 5.114 4.527 0.003 0.000 0.335 45 F C 0.378 175.870 175.800 -0.514 0.000 1.104 45 F CA -1.129 56.691 58.000 -0.301 0.000 1.013 45 F CB 0.994 39.888 39.000 -0.177 0.000 1.136 45 F HN 0.325 8.625 8.300 -0.000 0.000 0.470 46 I N 3.651 124.054 120.570 -0.278 0.000 2.392 46 I HA 0.312 4.484 4.170 0.004 0.000 0.295 46 I C -0.263 175.663 176.117 -0.317 0.000 0.985 46 I CA -0.674 60.448 61.300 -0.296 0.000 1.221 46 I CB 1.073 38.978 38.000 -0.159 0.000 1.366 46 I HN 0.503 8.713 8.210 -0.000 0.000 0.467 47 H N 3.315 122.476 119.070 0.151 0.000 2.710 47 H HA 0.776 5.334 4.556 0.003 0.000 0.361 47 H C 0.456 175.941 175.328 0.261 0.000 1.175 47 H CA -0.246 55.862 56.048 0.100 0.000 1.206 47 H CB 1.793 31.576 29.762 0.034 0.000 1.750 47 H HN 0.840 9.120 8.280 -0.000 0.000 0.553 48 G N 0.961 109.968 108.800 0.346 0.000 2.443 48 G HA2 -0.247 3.715 3.960 0.004 0.000 0.209 48 G HA3 -0.247 3.715 3.960 0.004 0.000 0.209 48 G C -0.482 174.665 174.900 0.413 0.000 1.176 48 G CA -0.487 44.821 45.100 0.347 0.000 1.074 48 G HN 0.665 8.955 8.290 -0.000 0.000 0.577 49 N N 0.925 119.847 118.700 0.370 0.000 2.422 49 N HA 0.255 4.997 4.740 0.004 0.000 0.264 49 N C 1.213 176.880 175.510 0.261 0.000 1.063 49 N CA 0.032 53.256 53.050 0.290 0.000 0.959 49 N CB 1.489 40.100 38.487 0.207 0.000 1.087 49 N HN 0.664 9.044 8.380 -0.000 0.000 0.483 50 K N 3.315 123.803 120.400 0.146 0.000 2.103 50 K HA -0.191 4.131 4.320 0.004 0.000 0.207 50 K C 2.194 178.812 176.600 0.031 0.000 1.048 50 K CA 1.831 58.070 56.287 -0.079 0.000 0.930 50 K CB 0.189 32.598 32.500 -0.151 0.000 0.716 50 K HN 0.603 8.853 8.250 -0.000 0.000 0.444 51 R N 0.284 120.831 120.500 0.079 0.000 2.115 51 R HA -0.044 4.299 4.340 0.004 0.000 0.230 51 R C 2.145 178.506 176.300 0.102 0.000 1.111 51 R CA 1.937 58.081 56.100 0.073 0.000 0.976 51 R CB -1.293 29.045 30.300 0.063 0.000 0.870 51 R HN 0.272 8.542 8.270 -0.000 0.000 0.445 52 S N 0.814 116.616 115.700 0.170 0.000 2.383 52 S HA -0.048 4.424 4.470 0.004 0.000 0.227 52 S C 2.092 176.880 174.600 0.312 0.000 1.026 52 S CA 1.348 59.696 58.200 0.248 0.000 0.981 52 S CB -0.283 63.116 63.200 0.331 0.000 0.818 52 S HN 0.529 8.839 8.310 -0.000 0.000 0.472 53 I N 1.529 122.240 120.570 0.235 0.000 2.142 53 I HA -0.201 3.971 4.170 0.004 0.000 0.240 53 I C 2.518 178.653 176.117 0.029 0.000 1.078 53 I CA 1.218 62.555 61.300 0.062 0.000 1.343 53 I CB -0.311 37.686 38.000 -0.004 0.000 1.046 53 I HN 0.190 8.400 8.210 -0.000 0.000 0.405 54 K N 0.886 121.300 120.400 0.024 0.000 2.103 54 K HA -0.172 4.150 4.320 0.004 0.000 0.207 54 K C 2.137 178.716 176.600 -0.034 0.000 1.048 54 K CA 1.539 57.800 56.287 -0.044 0.000 0.930 54 K CB -0.260 32.200 32.500 -0.066 0.000 0.716 54 K HN 0.340 8.590 8.250 -0.000 0.000 0.444 55 A N 1.217 124.049 122.820 0.019 0.000 2.125 55 A HA -0.098 4.224 4.320 0.004 0.000 0.219 55 A C 1.892 179.493 177.584 0.028 0.000 1.156 55 A CA 0.918 52.970 52.037 0.025 0.000 0.671 55 A CB -0.606 18.425 19.000 0.052 0.000 0.794 55 A HN 0.220 8.370 8.150 -0.000 0.000 0.459 56 I N -0.841 119.751 120.570 0.037 0.000 2.567 56 I HA -0.281 3.891 4.170 0.004 0.000 0.257 56 I C 1.782 177.893 176.117 -0.012 0.000 1.184 56 I CA 0.688 62.004 61.300 0.026 0.000 1.451 56 I CB -0.407 37.604 38.000 0.019 0.000 1.089 56 I HN 0.344 8.554 8.210 -0.000 0.000 0.441 57 c N 0.780 119.357 118.600 -0.037 0.000 2.500 57 c HA 0.043 4.615 4.570 0.004 0.000 0.273 57 c C 1.176 175.245 174.090 -0.035 0.000 1.428 57 c CA 0.021 56.320 56.329 -0.050 0.000 1.766 57 c CB -1.705 40.753 42.510 -0.085 0.000 1.817 57 c HN 0.460 8.690 8.230 -0.000 0.000 0.543 58 E N -0.639 119.548 120.200 -0.022 0.000 2.316 58 E HA 0.390 4.742 4.350 0.004 0.000 0.258 58 E C 0.790 177.387 176.600 -0.005 0.000 0.952 58 E CA 0.076 56.467 56.400 -0.016 0.000 0.818 58 E CB 0.301 29.991 29.700 -0.017 0.000 1.260 58 E HN 0.092 8.452 8.360 -0.000 0.000 0.416 59 N N 0.481 119.179 118.700 -0.004 0.000 2.443 59 N HA -0.184 4.559 4.740 0.004 0.000 0.184 59 N C 1.828 177.340 175.510 0.003 0.000 1.037 59 N CA 1.773 54.823 53.050 0.000 0.000 0.896 59 N CB -1.002 37.485 38.487 -0.001 0.000 0.959 59 N HN 0.475 8.855 8.380 -0.000 0.000 0.442 60 K N 0.294 120.697 120.400 0.004 0.000 2.044 60 K HA -0.114 4.209 4.320 0.004 0.000 0.210 60 K C 1.591 178.199 176.600 0.014 0.000 1.049 60 K CA 1.926 58.217 56.287 0.008 0.000 0.927 60 K CB -0.612 31.893 32.500 0.009 0.000 0.713 60 K HN 0.619 8.869 8.250 -0.000 0.000 0.443 61 N N -0.712 118.002 118.700 0.023 0.000 2.377 61 N HA 0.239 4.981 4.740 0.004 0.000 0.259 61 N C -0.479 175.056 175.510 0.042 0.000 1.332 61 N CA 0.496 53.568 53.050 0.037 0.000 0.877 61 N CB 1.038 39.566 38.487 0.068 0.000 1.299 61 N HN 0.566 8.946 8.380 -0.000 0.000 0.501 62 G N -0.554 108.259 108.800 0.022 0.000 2.704 62 G HA2 0.439 4.401 3.960 0.004 0.000 0.293 62 G HA3 0.439 4.401 3.960 0.004 0.000 0.293 62 G C -1.474 173.433 174.900 0.011 0.000 1.421 62 G CA -0.714 44.396 45.100 0.017 0.000 0.870 62 G HN 0.219 8.509 8.290 -0.000 0.000 0.492 63 N N 0.454 119.161 118.700 0.013 0.000 2.362 63 N HA 0.599 5.341 4.740 0.004 0.000 0.299 63 N C -2.814 172.720 175.510 0.041 0.000 1.170 63 N CA -1.520 51.544 53.050 0.023 0.000 0.825 63 N CB 2.927 41.430 38.487 0.027 0.000 1.299 63 N HN 0.193 8.573 8.380 -0.000 0.000 0.502 64 P HA 0.044 4.464 4.420 -0.000 0.000 0.269 64 P C -1.343 176.027 177.300 0.116 0.000 1.209 64 P CA 0.552 63.687 63.100 0.059 0.000 0.776 64 P CB 0.431 32.148 31.700 0.029 0.000 0.876 65 H N 1.634 120.699 119.070 -0.010 0.000 2.877 65 H HA 0.394 4.948 4.556 -0.003 0.000 0.347 65 H C 0.466 175.788 175.328 -0.010 0.000 1.042 65 H CA 0.021 56.063 56.048 -0.011 0.000 1.276 65 H CB 1.035 30.789 29.762 -0.013 0.000 1.681 65 H HN 0.196 8.476 8.280 -0.000 0.000 0.521 66 R N 2.466 122.703 120.500 -0.439 0.000 3.750 66 R HA -0.275 4.067 4.340 0.004 0.000 0.495 66 R C 1.369 177.588 176.300 -0.135 0.000 0.241 66 R CA 2.085 57.992 56.100 -0.322 0.000 1.551 66 R CB -1.708 28.354 30.300 -0.397 0.000 0.956 66 R HN 0.919 9.189 8.270 -0.000 0.000 0.584 67 E N 1.387 121.531 120.200 -0.094 0.000 2.042 67 E HA 0.044 4.396 4.350 0.004 0.000 0.189 67 E C 1.123 177.706 176.600 -0.028 0.000 0.974 67 E CA 1.459 57.828 56.400 -0.051 0.000 0.806 67 E CB -0.100 29.575 29.700 -0.041 0.000 0.769 67 E HN 0.681 9.041 8.360 -0.000 0.000 0.451 68 N N -0.829 117.864 118.700 -0.012 0.000 2.301 68 N HA 0.139 4.881 4.740 0.004 0.000 0.247 68 N C -0.873 174.653 175.510 0.027 0.000 1.347 68 N CA -0.090 52.961 53.050 0.001 0.000 0.844 68 N CB 0.433 38.914 38.487 -0.009 0.000 1.332 68 N HN -0.064 8.316 8.380 -0.000 0.000 0.494 69 L N 0.675 121.932 121.223 0.056 0.000 2.304 69 L HA 0.633 4.976 4.340 0.004 0.000 0.268 69 L C 0.158 177.094 176.870 0.110 0.000 1.010 69 L CA -0.704 54.199 54.840 0.106 0.000 0.813 69 L CB 1.243 43.419 42.059 0.195 0.000 1.315 69 L HN 0.074 8.304 8.230 -0.000 0.000 0.445 70 R N 1.058 121.604 120.500 0.076 0.000 2.750 70 R HA 0.632 4.974 4.340 0.004 0.000 0.281 70 R C -1.220 175.065 176.300 -0.026 0.000 0.972 70 R CA -0.721 55.405 56.100 0.044 0.000 0.912 70 R CB 2.597 32.902 30.300 0.007 0.000 1.187 70 R HN 0.552 8.822 8.270 -0.000 0.000 0.464 71 I N 1.088 121.620 120.570 -0.063 0.000 2.474 71 I HA 0.201 4.373 4.170 0.004 0.000 0.294 71 I C 0.210 176.295 176.117 -0.053 0.000 1.005 71 I CA -0.405 60.799 61.300 -0.161 0.000 1.113 71 I CB 1.911 39.703 38.000 -0.346 0.000 1.289 71 I HN 0.799 9.009 8.210 -0.000 0.000 0.436 72 S N 5.585 121.279 115.700 -0.009 0.000 2.576 72 S HA 0.268 4.740 4.470 0.004 0.000 0.276 72 S C 0.637 175.257 174.600 0.033 0.000 1.339 72 S CA -0.379 57.866 58.200 0.076 0.000 1.039 72 S CB 1.617 64.976 63.200 0.265 0.000 0.902 72 S HN 0.779 9.089 8.310 -0.000 0.000 0.516 73 K N 1.185 121.601 120.400 0.028 0.000 2.098 73 K HA 0.035 4.357 4.320 0.004 0.000 0.203 73 K C 1.052 177.624 176.600 -0.046 0.000 1.051 73 K CA 0.918 57.200 56.287 -0.010 0.000 0.957 73 K CB -0.124 32.372 32.500 -0.006 0.000 0.738 73 K HN 0.818 9.068 8.250 -0.000 0.000 0.447 74 S N 0.164 115.819 115.700 -0.075 0.000 2.632 74 S HA 0.296 4.768 4.470 0.004 0.000 0.271 74 S C 0.047 174.463 174.600 -0.307 0.000 1.260 74 S CA -0.979 57.097 58.200 -0.207 0.000 1.010 74 S CB 1.793 64.809 63.200 -0.308 0.000 0.965 74 S HN -0.054 8.256 8.310 -0.000 0.000 0.534 75 S N 1.021 116.471 115.700 -0.418 0.000 2.586 75 S HA 0.649 5.121 4.470 0.004 0.000 0.274 75 S C -0.970 173.245 174.600 -0.642 0.000 1.281 75 S CA -0.418 57.435 58.200 -0.579 0.000 1.035 75 S CB -0.042 62.493 63.200 -1.108 0.000 0.962 75 S HN 0.573 8.883 8.310 -0.000 0.000 0.512 76 F N 0.856 120.670 119.950 -0.226 0.000 2.546 76 F HA 0.360 4.886 4.527 -0.002 0.000 0.320 76 F C 0.438 176.360 175.800 0.203 0.000 1.076 76 F CA -1.044 56.991 58.000 0.059 0.000 0.928 76 F CB 1.110 40.153 39.000 0.072 0.000 1.189 76 F HN 0.285 8.585 8.300 -0.000 0.000 0.465 77 Q N 2.655 122.787 119.800 0.553 0.000 2.289 77 Q HA 0.388 4.730 4.340 0.004 0.000 0.273 77 Q C -0.346 175.853 176.000 0.332 0.000 1.029 77 Q CA -0.055 56.032 55.803 0.474 0.000 0.896 77 Q CB 1.303 30.272 28.738 0.384 0.000 1.182 77 Q HN 0.596 8.866 8.270 -0.000 0.000 0.385 78 V N -0.291 119.766 119.914 0.238 0.000 3.078 78 V HA 0.807 4.929 4.120 0.004 0.000 0.311 78 V C -0.495 175.645 176.094 0.076 0.000 1.138 78 V CA -0.824 61.479 62.300 0.004 0.000 1.007 78 V CB 2.511 34.264 31.823 -0.118 0.000 1.045 78 V HN 0.641 8.831 8.190 -0.000 0.000 0.432 79 T N 2.326 116.900 114.554 0.033 0.000 2.881 79 T HA 0.803 5.155 4.350 0.004 0.000 0.291 79 T C -0.178 174.540 174.700 0.030 0.000 0.990 79 T CA 0.111 62.289 62.100 0.130 0.000 0.976 79 T CB 1.334 70.404 68.868 0.336 0.000 0.970 79 T HN 1.413 9.653 8.240 -0.000 0.000 0.438 80 A N 1.879 124.685 122.820 -0.023 0.000 2.290 80 A HA 0.611 4.934 4.320 0.004 0.000 0.310 80 A C 0.038 177.655 177.584 0.054 0.000 1.202 80 A CA -0.600 51.406 52.037 -0.052 0.000 0.837 80 A CB 0.123 19.084 19.000 -0.066 0.000 1.139 80 A HN 0.977 9.127 8.150 -0.000 0.000 0.509 81 c N 2.625 121.249 118.600 0.040 0.000 2.251 81 c HA 0.773 5.345 4.570 0.004 0.000 0.323 81 c C 0.789 174.980 174.090 0.168 0.000 1.241 81 c CA -0.496 55.867 56.329 0.056 0.000 1.601 81 c CB -0.063 42.352 42.510 -0.160 0.000 2.251 81 c HN 0.979 9.209 8.230 -0.000 0.000 0.488 82 K N 2.662 123.229 120.400 0.278 0.000 2.244 82 K HA 0.691 5.013 4.320 0.004 0.000 0.260 82 K C -0.737 176.017 176.600 0.257 0.000 0.951 82 K CA -0.609 55.830 56.287 0.254 0.000 0.826 82 K CB 0.979 33.560 32.500 0.135 0.000 1.108 82 K HN 0.678 8.928 8.250 -0.000 0.000 0.433 83 L N 2.238 123.522 121.223 0.101 0.000 2.534 83 L HA 0.141 4.483 4.340 0.004 0.000 0.271 83 L C 0.250 177.025 176.870 -0.159 0.000 1.178 83 L CA 0.481 55.160 54.840 -0.267 0.000 0.907 83 L CB -0.021 41.899 42.059 -0.231 0.000 1.164 83 L HN 0.791 9.021 8.230 -0.000 0.000 0.482 84 H N 4.058 123.008 119.070 -0.201 0.000 2.467 84 H HA 0.716 5.274 4.556 0.004 0.000 0.326 84 H C 0.365 175.626 175.328 -0.111 0.000 1.094 84 H CA -0.383 55.602 56.048 -0.105 0.000 1.253 84 H CB 0.754 30.476 29.762 -0.067 0.000 1.439 84 H HN 1.271 9.551 8.280 -0.000 0.000 0.479 85 G N 2.059 110.817 108.800 -0.070 0.000 2.661 85 G HA2 -0.065 3.897 3.960 0.004 0.000 0.685 85 G HA3 -0.065 3.897 3.960 0.004 0.000 0.685 85 G C 1.128 175.995 174.900 -0.056 0.000 1.298 85 G CA -0.204 44.863 45.100 -0.056 0.000 0.855 85 G HN 1.223 9.513 8.290 -0.000 0.000 0.560 86 G N -0.714 108.065 108.800 -0.034 0.000 2.453 86 G HA2 0.350 4.312 3.960 0.004 0.000 0.215 86 G HA3 0.350 4.312 3.960 0.004 0.000 0.215 86 G C 1.110 175.995 174.900 -0.025 0.000 1.147 86 G CA 1.737 46.823 45.100 -0.023 0.000 0.802 86 G HN 1.612 9.902 8.290 -0.000 0.000 0.535 87 S N 1.079 116.766 115.700 -0.021 0.000 2.545 87 S HA 0.441 4.913 4.470 0.004 0.000 0.275 87 S C -1.326 173.222 174.600 -0.088 0.000 1.299 87 S CA -1.262 56.939 58.200 0.001 0.000 1.048 87 S CB 1.649 64.887 63.200 0.063 0.000 0.938 87 S HN 0.073 8.383 8.310 -0.000 0.000 0.496 88 P HA 0.226 4.646 4.420 -0.000 0.000 0.257 88 P C -0.948 175.946 177.300 -0.675 0.000 1.281 88 P CA 0.012 62.852 63.100 -0.433 0.000 0.826 88 P CB -0.098 31.277 31.700 -0.542 0.000 1.237 89 W N 1.043 122.334 121.300 -0.015 0.000 2.666 89 W HA 0.432 5.097 4.660 0.008 0.000 0.334 89 W C -2.205 174.306 176.519 -0.013 0.000 1.051 89 W CA -2.686 54.655 57.345 -0.007 0.000 1.224 89 W CB 0.356 29.813 29.460 -0.004 0.000 1.405 89 W HN -0.247 7.933 8.180 -0.000 0.000 0.513 90 P HA 0.001 4.421 4.420 -0.000 0.000 0.267 90 P C -2.029 175.336 177.300 0.108 0.000 1.201 90 P CA -0.520 62.660 63.100 0.133 0.000 0.775 90 P CB -0.189 31.592 31.700 0.135 0.000 0.854 91 P HA 0.140 4.560 4.420 -0.000 0.000 0.280 91 P C -0.974 176.327 177.300 0.000 0.000 1.244 91 P CA -0.125 62.998 63.100 0.038 0.000 0.784 91 P CB 0.422 32.137 31.700 0.025 0.000 0.913 92 c N 3.458 122.053 118.600 -0.009 0.000 2.281 92 c HA 0.269 4.841 4.570 0.004 0.000 0.336 92 c C 0.724 174.712 174.090 -0.171 0.000 1.217 92 c CA -0.432 55.819 56.329 -0.129 0.000 1.730 92 c CB -0.950 41.527 42.510 -0.055 0.000 2.338 92 c HN 0.524 8.754 8.230 -0.000 0.000 0.521 93 Q N 1.674 121.328 119.800 -0.244 0.000 2.256 93 Q HA 0.438 4.781 4.340 0.004 0.000 0.254 93 Q C -1.206 174.603 176.000 -0.318 0.000 0.916 93 Q CA 0.050 55.754 55.803 -0.166 0.000 0.932 93 Q CB 1.295 29.976 28.738 -0.096 0.000 1.207 93 Q HN 0.691 8.961 8.270 -0.000 0.000 0.426 94 Y N 0.938 121.240 120.300 0.003 0.000 2.485 94 Y HA 0.454 5.004 4.550 -0.001 0.000 0.345 94 Y C -0.145 175.767 175.900 0.021 0.000 0.998 94 Y CA -0.999 57.107 58.100 0.010 0.000 1.059 94 Y CB 1.487 39.953 38.460 0.009 0.000 1.234 94 Y HN 0.360 8.640 8.280 -0.000 0.000 0.461 95 R N 1.644 122.268 120.500 0.206 0.000 2.445 95 R HA 0.755 5.097 4.340 0.004 0.000 0.308 95 R C -0.894 175.495 176.300 0.147 0.000 0.961 95 R CA -1.066 55.117 56.100 0.138 0.000 0.862 95 R CB 1.611 31.965 30.300 0.089 0.000 1.144 95 R HN 0.742 9.012 8.270 -0.000 0.000 0.447 96 A N 1.700 124.595 122.820 0.125 0.000 2.306 96 A HA 0.628 4.950 4.320 0.004 0.000 0.314 96 A C -0.436 177.206 177.584 0.096 0.000 1.164 96 A CA -0.313 51.799 52.037 0.124 0.000 0.822 96 A CB 0.822 19.905 19.000 0.140 0.000 1.130 96 A HN 0.553 8.703 8.150 -0.000 0.000 0.496 97 T N 1.972 116.582 114.554 0.093 0.000 2.906 97 T HA 0.573 4.925 4.350 0.004 0.000 0.302 97 T C -0.026 174.722 174.700 0.081 0.000 1.002 97 T CA 0.049 62.198 62.100 0.081 0.000 0.988 97 T CB 1.176 70.096 68.868 0.086 0.000 0.972 97 T HN 1.065 9.305 8.240 -0.000 0.000 0.447 98 A N 2.725 125.589 122.820 0.073 0.000 2.327 98 A HA 0.897 5.219 4.320 0.004 0.000 0.283 98 A C 0.629 178.278 177.584 0.108 0.000 1.127 98 A CA -0.310 51.775 52.037 0.081 0.000 0.810 98 A CB 0.517 19.544 19.000 0.045 0.000 1.066 98 A HN 0.988 9.138 8.150 -0.000 0.000 0.492 99 G N -0.849 108.039 108.800 0.147 0.000 2.727 99 G HA2 0.608 4.570 3.960 0.004 0.000 0.289 99 G HA3 0.608 4.570 3.960 0.004 0.000 0.289 99 G C -1.758 173.323 174.900 0.302 0.000 1.418 99 G CA -0.419 44.800 45.100 0.199 0.000 0.818 99 G HN 1.030 9.320 8.290 -0.000 0.000 0.486 100 F N 1.156 121.175 119.950 0.114 0.000 2.941 100 F HA 0.694 5.224 4.527 0.004 0.000 0.359 100 F C -0.171 175.698 175.800 0.115 0.000 1.231 100 F CA -0.790 57.277 58.000 0.112 0.000 1.089 100 F CB 0.985 40.028 39.000 0.071 0.000 1.407 100 F HN 0.860 9.160 8.300 -0.000 0.000 0.538 101 R N 2.739 123.102 120.500 -0.228 0.000 2.741 101 R HA 0.505 4.847 4.340 0.004 0.000 0.274 101 R C -1.377 174.862 176.300 -0.103 0.000 1.029 101 R CA -1.167 54.806 56.100 -0.213 0.000 0.880 101 R CB 0.591 30.869 30.300 -0.036 0.000 1.264 101 R HN 0.429 8.699 8.270 -0.000 0.000 0.465 102 N N 0.418 119.070 118.700 -0.079 0.000 2.399 102 N HA 0.285 5.027 4.740 0.004 0.000 0.250 102 N C 0.017 175.563 175.510 0.060 0.000 1.272 102 N CA -0.268 52.799 53.050 0.029 0.000 0.928 102 N CB 0.977 39.447 38.487 -0.029 0.000 1.158 102 N HN 0.615 8.995 8.380 -0.000 0.000 0.463 103 V N -3.166 116.805 119.914 0.095 0.000 2.960 103 V HA 0.729 4.851 4.120 0.004 0.000 0.315 103 V C -0.425 175.626 176.094 -0.072 0.000 1.087 103 V CA -1.066 61.250 62.300 0.027 0.000 0.982 103 V CB 1.625 33.470 31.823 0.036 0.000 1.039 103 V HN 0.411 8.601 8.190 -0.000 0.000 0.437 104 V N 3.642 123.489 119.914 -0.111 0.000 2.417 104 V HA 0.732 4.854 4.120 0.004 0.000 0.291 104 V C 0.125 176.181 176.094 -0.064 0.000 1.024 104 V CA 0.015 62.235 62.300 -0.133 0.000 0.861 104 V CB 1.350 33.063 31.823 -0.183 0.000 0.985 104 V HN 1.150 9.340 8.190 -0.000 0.000 0.436 105 V N 2.144 122.032 119.914 -0.044 0.000 3.074 105 V HA 1.047 5.169 4.120 0.004 0.000 0.314 105 V C -0.069 176.037 176.094 0.021 0.000 1.117 105 V CA -0.976 61.301 62.300 -0.038 0.000 1.014 105 V CB 2.008 33.758 31.823 -0.122 0.000 1.057 105 V HN 1.009 9.199 8.190 -0.000 0.000 0.438 106 A N 0.766 123.624 122.820 0.064 0.000 2.312 106 A HA 0.799 5.121 4.320 0.004 0.000 0.326 106 A C -0.243 177.322 177.584 -0.033 0.000 1.172 106 A CA -0.382 51.691 52.037 0.061 0.000 0.821 106 A CB 0.802 19.880 19.000 0.129 0.000 1.166 106 A HN 1.150 9.300 8.150 -0.000 0.000 0.493 107 c N 0.985 119.560 118.600 -0.042 0.000 2.435 107 c HA 0.780 5.352 4.570 0.004 0.000 0.333 107 c C 0.084 174.143 174.090 -0.051 0.000 1.202 107 c CA -0.467 55.817 56.329 -0.075 0.000 1.830 107 c CB 0.972 43.435 42.510 -0.077 0.000 2.326 107 c HN 0.900 9.130 8.230 -0.000 0.000 0.507 108 E N 1.711 121.875 120.200 -0.060 0.000 2.278 108 E HA 0.216 4.568 4.350 0.004 0.000 0.272 108 E C -0.878 175.689 176.600 -0.055 0.000 0.890 108 E CA -0.265 56.110 56.400 -0.042 0.000 0.770 108 E CB 1.098 30.785 29.700 -0.020 0.000 1.212 108 E HN 0.778 9.138 8.360 -0.000 0.000 0.415 109 N N 2.286 120.957 118.700 -0.049 0.000 2.716 109 N HA -0.261 4.481 4.740 0.004 0.000 0.250 109 N C 0.642 176.102 175.510 -0.083 0.000 1.033 109 N CA 1.482 54.499 53.050 -0.055 0.000 0.727 109 N CB -1.189 37.271 38.487 -0.045 0.000 0.950 109 N HN 0.996 9.376 8.380 -0.000 0.000 0.541 110 G N -1.892 106.853 108.800 -0.091 0.000 2.176 110 G HA2 -0.301 3.661 3.960 0.004 0.000 0.253 110 G HA3 -0.301 3.661 3.960 0.004 0.000 0.253 110 G C -0.108 174.686 174.900 -0.176 0.000 0.979 110 G CA 0.534 45.565 45.100 -0.115 0.000 0.641 110 G HN 0.430 8.720 8.290 -0.000 0.000 0.530 111 L N 1.290 122.393 121.223 -0.200 0.000 2.381 111 L HA 0.548 4.890 4.340 0.004 0.000 0.268 111 L C -2.189 174.548 176.870 -0.221 0.000 0.997 111 L CA -2.657 52.001 54.840 -0.304 0.000 0.818 111 L CB 2.496 44.282 42.059 -0.456 0.000 1.310 111 L HN -0.153 8.077 8.230 -0.000 0.000 0.416 112 P HA 0.027 4.447 4.420 -0.000 0.000 0.271 112 P C 0.216 177.223 177.300 -0.488 0.000 1.220 112 P CA -0.030 62.773 63.100 -0.496 0.000 0.768 112 P CB 1.321 32.509 31.700 -0.854 0.000 0.848 113 V N -0.474 119.259 119.914 -0.302 0.000 3.398 113 V HA 0.376 4.498 4.120 0.004 0.000 0.298 113 V C 0.031 176.250 176.094 0.208 0.000 1.496 113 V CA 0.208 62.507 62.300 -0.002 0.000 1.044 113 V CB -0.906 30.956 31.823 0.065 0.000 0.880 113 V HN 0.626 8.816 8.190 -0.000 0.000 0.443 114 H N -0.011 119.068 119.070 0.016 0.000 3.086 114 H HA 0.694 5.253 4.556 0.004 0.000 0.353 114 H C -1.836 173.599 175.328 0.178 0.000 1.134 114 H CA -0.566 55.585 56.048 0.171 0.000 1.248 114 H CB 1.915 31.725 29.762 0.080 0.000 1.878 114 H HN 0.245 8.525 8.280 -0.000 0.000 0.527 115 L N 3.891 124.869 121.223 -0.408 0.000 2.296 115 L HA 0.352 4.695 4.340 0.004 0.000 0.286 115 L C -0.639 175.815 176.870 -0.694 0.000 1.023 115 L CA -0.463 54.102 54.840 -0.459 0.000 0.812 115 L CB 1.158 42.822 42.059 -0.659 0.000 1.223 115 L HN 0.755 8.985 8.230 -0.000 0.000 0.421 116 D N 3.467 123.653 120.400 -0.356 0.000 2.336 116 D HA 0.101 4.743 4.640 0.004 0.000 0.249 116 D C 0.267 176.525 176.300 -0.070 0.000 1.213 116 D CA 0.333 54.246 54.000 -0.145 0.000 0.870 116 D CB 0.977 41.777 40.800 0.001 0.000 1.076 116 D HN 0.643 9.013 8.370 -0.000 0.000 0.483 117 Q N 1.687 121.480 119.800 -0.012 0.000 2.360 117 Q HA -0.007 4.335 4.340 0.004 0.000 0.202 117 Q C 1.691 177.727 176.000 0.060 0.000 0.915 117 Q CA -0.001 55.876 55.803 0.123 0.000 0.943 117 Q CB 0.345 29.156 28.738 0.121 0.000 1.064 117 Q HN 0.585 8.855 8.270 -0.000 0.000 0.511 118 S N 0.764 116.454 115.700 -0.017 0.000 2.419 118 S HA -0.151 4.321 4.470 0.004 0.000 0.233 118 S C 1.918 176.449 174.600 -0.115 0.000 1.016 118 S CA 0.899 59.081 58.200 -0.031 0.000 0.974 118 S CB -0.620 62.575 63.200 -0.010 0.000 0.786 118 S HN 0.595 8.905 8.310 -0.000 0.000 0.492 119 I N -3.068 117.322 120.570 -0.300 0.000 3.111 119 I HA 0.233 4.405 4.170 0.004 0.000 0.272 119 I C 0.971 176.777 176.117 -0.518 0.000 1.268 119 I CA 0.670 61.699 61.300 -0.452 0.000 1.467 119 I CB -0.483 37.165 38.000 -0.587 0.000 1.087 119 I HN 0.094 8.304 8.210 -0.000 0.000 0.467 120 F N 1.313 121.256 119.950 -0.011 0.000 2.678 120 F HA 0.388 4.925 4.527 0.018 0.000 0.305 120 F C 0.973 176.779 175.800 0.009 0.000 1.090 120 F CA -0.585 57.414 58.000 -0.002 0.000 1.272 120 F CB -0.144 38.848 39.000 -0.012 0.000 1.060 120 F HN -0.184 8.116 8.300 -0.000 0.000 0.576 121 R N 1.769 122.336 120.500 0.113 0.000 2.242 121 R HA 0.691 5.033 4.340 0.004 0.000 0.334 121 R C 0.418 176.754 176.300 0.061 0.000 1.071 121 R CA 0.142 56.292 56.100 0.084 0.000 0.922 121 R CB 0.348 30.681 30.300 0.054 0.000 1.023 121 R HN 0.263 8.533 8.270 -0.000 0.000 0.458 122 R N 0.000 120.542 120.500 0.069 0.000 2.786 122 R HA 0.000 4.342 4.340 0.004 0.000 0.208 122 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 122 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 122 R HN 0.000 8.270 8.270 -0.000 0.000 0.535