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 2myo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCDKEFMWAL KNGDLDEVKD YVAKGEDVNR TLEGGRKPLH YAADCGQLEI DATA SEQUENCE LEFLLLKGAD INAPDKHHIT PLLSAVYEGH VSCVKLLLSK GADKTVKGPD DATA SEQUENCE GLTALEATDN QAIKALLQ 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 M HA 0.000 4.504 4.480 0.039 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 C N -0.412 118.930 119.300 0.071 0.000 4.320 2 C HA -0.262 4.250 4.460 0.086 0.000 0.281 2 C C 0.152 175.226 174.990 0.140 0.000 1.432 2 C CA 0.732 59.816 59.018 0.110 0.000 1.884 2 C CB -1.679 26.155 27.740 0.157 0.000 1.378 2 C HN 0.518 8.777 8.230 0.048 0.000 0.771 3 D N -0.406 120.058 120.400 0.107 0.000 2.182 3 D HA -0.300 4.447 4.640 0.178 0.000 0.201 3 D C 1.504 177.861 176.300 0.095 0.000 0.986 3 D CA 2.743 56.814 54.000 0.119 0.000 0.847 3 D CB -0.150 40.695 40.800 0.075 0.000 0.942 3 D HN 0.466 8.803 8.370 0.080 0.081 0.467 4 K N -0.728 119.715 120.400 0.072 0.000 1.991 4 K HA -0.180 4.182 4.320 0.070 0.000 0.207 4 K C 2.056 178.737 176.600 0.135 0.000 1.045 4 K CA 3.285 59.617 56.287 0.075 0.000 0.937 4 K CB -0.330 32.180 32.500 0.018 0.000 0.720 4 K HN -0.026 8.241 8.250 0.061 0.019 0.438 5 E N -0.706 119.564 120.200 0.116 0.000 2.219 5 E HA -0.290 4.153 4.350 0.156 0.000 0.198 5 E C 1.217 177.965 176.600 0.247 0.000 0.998 5 E CA 2.941 59.444 56.400 0.171 0.000 0.818 5 E CB -0.477 29.316 29.700 0.154 0.000 0.741 5 E HN 0.111 8.518 8.360 0.078 0.000 0.477 6 F N -1.334 118.603 119.950 -0.022 0.000 2.118 6 F HA -0.183 4.168 4.527 -0.294 0.000 0.293 6 F C 1.088 176.782 175.800 -0.175 0.000 1.102 6 F CA 1.730 59.580 58.000 -0.250 0.000 1.247 6 F CB 0.736 39.445 39.000 -0.484 0.000 1.017 6 F HN -0.370 7.949 8.300 0.241 0.126 0.475 7 M N -1.217 118.147 119.600 -0.394 0.000 2.200 7 M HA -0.279 3.664 4.480 -0.896 0.000 0.265 7 M C 1.915 178.040 176.300 -0.290 0.000 1.066 7 M CA 3.514 58.464 55.300 -0.583 0.000 1.127 7 M CB 0.180 32.440 32.600 -0.566 0.000 1.379 7 M HN -0.332 7.870 8.290 -0.146 0.000 0.420 8 W N -0.181 120.978 121.300 -0.236 0.000 2.480 8 W HA -0.388 4.186 4.660 -0.142 0.000 0.257 8 W C 0.287 176.742 176.519 -0.106 0.000 1.235 8 W CA 2.634 59.897 57.345 -0.137 0.000 1.218 8 W CB 0.255 29.673 29.460 -0.069 0.000 1.131 8 W HN 0.924 9.063 8.180 0.145 0.128 0.606 9 A N -1.154 121.673 122.820 0.012 0.000 1.855 9 A HA -0.189 4.395 4.320 0.069 -0.223 0.213 9 A C 1.581 179.101 177.584 -0.107 0.000 1.195 9 A CA 2.455 54.495 52.037 0.004 0.000 0.610 9 A CB -0.619 18.428 19.000 0.078 0.000 0.837 9 A HN -0.636 7.305 8.150 -0.021 0.197 0.444 10 L N -2.736 118.377 121.223 -0.182 0.000 2.450 10 L HA -0.351 3.944 4.340 -0.076 0.000 0.224 10 L C 1.507 178.278 176.870 -0.165 0.000 1.149 10 L CA 2.415 57.168 54.840 -0.144 0.000 0.816 10 L CB -0.995 40.966 42.059 -0.163 0.000 0.932 10 L HN -0.581 7.487 8.230 -0.269 0.000 0.449 11 K N -0.264 119.972 120.400 -0.273 0.000 2.102 11 K HA -0.174 3.991 4.320 -0.258 0.000 0.206 11 K C 0.506 176.899 176.600 -0.345 0.000 1.031 11 K CA 2.548 58.620 56.287 -0.357 0.000 0.962 11 K CB 0.319 32.454 32.500 -0.608 0.000 0.811 11 K HN -0.684 7.192 8.250 -0.305 0.191 0.453 12 N N -2.878 115.572 118.700 -0.417 0.000 2.434 12 N HA -0.087 4.515 4.740 -0.230 0.000 0.196 12 N C 0.393 175.838 175.510 -0.108 0.000 1.183 12 N CA 0.778 53.680 53.050 -0.247 0.000 0.849 12 N CB 0.806 39.179 38.487 -0.189 0.000 0.992 12 N HN -0.580 7.509 8.380 -0.563 -0.047 0.460 13 G N -0.496 108.245 108.800 -0.100 0.000 2.143 13 G HA2 -0.366 3.569 3.960 -0.041 0.000 0.248 13 G HA3 -0.366 3.574 3.960 -0.032 0.000 0.248 13 G C 0.103 174.989 174.900 -0.023 0.000 0.991 13 G CA 0.585 45.658 45.100 -0.045 0.000 0.689 13 G HN -0.484 7.622 8.290 -0.139 0.101 0.522 14 D N 1.726 122.120 120.400 -0.010 0.000 2.941 14 D HA -0.084 4.571 4.640 0.024 0.000 0.236 14 D C 0.459 176.764 176.300 0.010 0.000 1.147 14 D CA -0.624 53.392 54.000 0.027 0.000 0.975 14 D CB -2.125 38.728 40.800 0.087 0.000 1.162 14 D HN -0.291 8.023 8.370 -0.031 0.037 0.444 15 L N 0.189 121.393 121.223 -0.032 0.000 2.211 15 L HA -0.449 3.843 4.340 -0.080 0.000 0.216 15 L C 0.386 177.173 176.870 -0.137 0.000 1.092 15 L CA 3.604 58.382 54.840 -0.103 0.000 0.767 15 L CB -0.348 41.628 42.059 -0.139 0.000 0.894 15 L HN 0.573 8.658 8.230 -0.029 0.127 0.437 16 D N -1.756 118.603 120.400 -0.068 0.000 2.178 16 D HA -0.317 4.265 4.640 -0.097 0.000 0.202 16 D C 2.398 178.710 176.300 0.021 0.000 0.974 16 D CA 4.090 58.062 54.000 -0.047 0.000 0.841 16 D CB -0.326 40.466 40.800 -0.014 0.000 0.953 16 D HN 0.242 8.542 8.370 -0.039 0.047 0.478 17 E N -0.919 119.332 120.200 0.084 0.000 2.076 17 E HA -0.189 4.265 4.350 0.173 0.000 0.190 17 E C 2.382 179.183 176.600 0.336 0.000 0.979 17 E CA 2.832 59.352 56.400 0.199 0.000 0.807 17 E CB 0.323 30.161 29.700 0.231 0.000 0.761 17 E HN 0.258 8.518 8.360 0.068 0.141 0.454 18 V N -2.794 117.289 119.914 0.283 0.000 2.626 18 V HA -0.324 4.174 4.120 0.630 0.000 0.252 18 V C 1.237 177.581 176.094 0.416 0.000 1.067 18 V CA 2.432 64.991 62.300 0.432 0.000 1.081 18 V CB -1.147 30.877 31.823 0.335 0.000 0.686 18 V HN -0.722 7.569 8.190 0.168 0.000 0.468 19 K N -0.364 120.112 120.400 0.126 0.000 2.209 19 K HA -0.386 4.071 4.320 0.229 0.000 0.204 19 K C 1.634 178.346 176.600 0.187 0.000 1.048 19 K CA 3.510 59.825 56.287 0.047 0.000 0.940 19 K CB -0.312 32.034 32.500 -0.256 0.000 0.729 19 K HN -0.269 7.962 8.250 0.012 0.026 0.451 20 D N -0.891 119.602 120.400 0.155 0.000 2.097 20 D HA -0.241 4.410 4.640 0.018 0.000 0.197 20 D C 2.042 178.344 176.300 0.005 0.000 0.984 20 D CA 2.968 56.991 54.000 0.038 0.000 0.826 20 D CB -0.014 40.753 40.800 -0.055 0.000 0.973 20 D HN -0.695 7.639 8.370 0.179 0.144 0.460 21 Y N -1.671 118.661 120.300 0.055 0.000 2.114 21 Y HA -0.316 4.188 4.550 -0.077 0.000 0.284 21 Y C 2.848 178.767 175.900 0.031 0.000 1.143 21 Y CA 3.435 61.518 58.100 -0.030 0.000 1.135 21 Y CB 0.073 38.429 38.460 -0.174 0.000 0.980 21 Y HN -0.861 7.721 8.280 0.504 0.000 0.499 22 V N -1.064 119.035 119.914 0.308 0.000 2.759 22 V HA -0.444 3.763 4.120 0.145 0.000 0.256 22 V C 1.143 177.332 176.094 0.158 0.000 1.080 22 V CA 2.636 65.062 62.300 0.210 0.000 1.101 22 V CB -0.709 31.253 31.823 0.231 0.000 0.698 22 V HN -0.441 8.007 8.190 0.429 0.000 0.477 23 A N -2.150 120.769 122.820 0.165 0.000 2.125 23 A HA -0.236 4.158 4.320 0.123 0.000 0.219 23 A C 1.311 178.924 177.584 0.049 0.000 1.156 23 A CA 2.337 54.437 52.037 0.104 0.000 0.671 23 A CB -0.671 18.372 19.000 0.072 0.000 0.794 23 A HN -0.531 7.590 8.150 0.194 0.146 0.459 24 K N -1.477 118.943 120.400 0.033 0.000 1.969 24 K HA -0.181 4.133 4.320 -0.010 0.000 0.220 24 K C 0.777 177.387 176.600 0.016 0.000 1.040 24 K CA 1.348 57.639 56.287 0.006 0.000 0.981 24 K CB 0.459 32.956 32.500 -0.005 0.000 0.746 24 K HN -0.249 7.847 8.250 0.051 0.184 0.444 25 G N -1.621 107.192 108.800 0.022 0.000 3.430 25 G HA2 0.113 4.083 3.960 0.017 0.000 0.298 25 G HA3 0.113 4.079 3.960 0.011 0.000 0.298 25 G C -2.099 172.811 174.900 0.017 0.000 2.115 25 G CA 0.133 45.243 45.100 0.017 0.000 0.686 25 G HN -0.252 8.055 8.290 0.028 0.000 0.404 26 E N -0.040 120.169 120.200 0.015 0.000 1.820 26 E HA -0.466 3.877 4.350 -0.011 0.000 0.296 26 E C -1.957 174.651 176.600 0.014 0.000 1.702 26 E CA 0.724 57.125 56.400 0.002 0.000 1.076 26 E CB -0.292 29.404 29.700 -0.006 0.000 0.745 26 E HN -0.116 8.255 8.360 0.018 0.000 0.333 27 D N 1.551 121.968 120.400 0.028 0.000 2.945 27 D HA 0.129 4.790 4.640 0.034 0.000 0.340 27 D C -0.981 175.360 176.300 0.067 0.000 1.240 27 D CA -0.409 53.618 54.000 0.044 0.000 0.749 27 D CB 0.637 41.467 40.800 0.050 0.000 1.217 27 D HN 0.068 8.455 8.370 0.028 0.000 0.514 28 V N -0.529 119.412 119.914 0.045 0.000 2.370 28 V HA 0.289 4.474 4.120 0.108 0.000 0.279 28 V C -1.999 174.133 176.094 0.063 0.000 1.280 28 V CA -1.296 61.040 62.300 0.060 0.000 1.392 28 V CB -2.225 29.600 31.823 0.004 0.000 1.464 28 V HN -0.288 7.914 8.190 0.020 0.000 0.525 29 N N -1.041 117.708 118.700 0.081 0.000 2.425 29 N HA 0.097 4.887 4.740 0.083 0.000 0.237 29 N C -1.031 174.530 175.510 0.086 0.000 1.406 29 N CA 0.047 53.142 53.050 0.074 0.000 1.198 29 N CB 0.792 39.304 38.487 0.042 0.000 1.331 29 N HN -0.616 7.775 8.380 0.096 0.047 0.550 30 R N 0.414 120.983 120.500 0.115 0.000 2.474 30 R HA 0.319 4.713 4.340 0.089 0.000 0.295 30 R C -0.281 176.104 176.300 0.141 0.000 0.980 30 R CA -1.478 54.691 56.100 0.115 0.000 0.934 30 R CB 1.246 31.616 30.300 0.117 0.000 1.101 30 R HN -0.362 7.990 8.270 0.137 0.000 0.469 31 T N 4.279 118.908 114.554 0.126 0.000 2.761 31 T HA -0.198 4.423 4.350 0.166 -0.172 0.262 31 T C 0.613 175.396 174.700 0.138 0.000 0.968 31 T CA 1.541 63.724 62.100 0.139 0.000 1.235 31 T CB -0.649 68.290 68.868 0.117 0.000 0.925 31 T HN 0.207 8.509 8.240 0.103 0.000 0.545 32 L N 7.267 128.577 121.223 0.145 0.000 1.925 32 L HA -0.379 4.048 4.340 0.145 0.000 0.232 32 L C 0.450 177.357 176.870 0.062 0.000 1.089 32 L CA 2.941 57.836 54.840 0.093 0.000 0.806 32 L CB 0.236 42.314 42.059 0.031 0.000 0.899 32 L HN -0.298 8.029 8.230 0.161 0.000 0.435 33 E N -0.451 119.782 120.200 0.055 0.000 2.004 33 E HA -0.217 4.142 4.350 0.016 0.000 0.192 33 E C 0.636 177.276 176.600 0.068 0.000 0.987 33 E CA 1.904 58.332 56.400 0.047 0.000 0.822 33 E CB 0.161 29.907 29.700 0.076 0.000 0.779 33 E HN 0.077 8.497 8.360 0.100 0.000 0.458 34 G N -3.738 105.111 108.800 0.081 0.000 3.601 34 G HA2 0.116 4.121 3.960 0.075 0.000 0.192 34 G HA3 0.116 4.115 3.960 0.065 0.000 0.192 34 G C -0.877 174.079 174.900 0.093 0.000 1.184 34 G CA 0.445 45.591 45.100 0.077 0.000 0.891 34 G HN 0.134 8.479 8.290 0.092 0.000 0.706 35 G N -1.895 106.966 108.800 0.103 0.000 4.731 35 G HA2 0.043 4.129 3.960 0.209 0.000 0.224 35 G HA3 0.043 4.074 3.960 0.117 0.000 0.224 35 G C -1.607 173.330 174.900 0.060 0.000 0.955 35 G CA 0.123 45.310 45.100 0.146 0.000 0.809 35 G HN 0.005 8.352 8.290 0.094 0.000 0.307 36 R N -1.755 118.762 120.500 0.029 0.000 3.055 36 R HA 0.297 4.264 4.340 -0.621 0.000 0.231 36 R C -1.631 174.736 176.300 0.111 0.000 1.443 36 R CA -1.712 54.316 56.100 -0.120 0.000 1.063 36 R CB 2.283 32.619 30.300 0.061 0.000 1.514 36 R HN -0.393 7.939 8.270 0.102 0.000 0.510 37 K N -3.179 117.300 120.400 0.133 0.000 2.435 37 K HA 0.608 5.046 4.320 0.196 0.000 0.251 37 K C -1.657 175.068 176.600 0.209 0.000 0.954 37 K CA -3.594 52.809 56.287 0.192 0.000 0.820 37 K CB 0.426 33.044 32.500 0.197 0.000 1.292 37 K HN -0.008 8.274 8.250 0.054 0.000 0.436 38 P HA -0.043 4.410 4.420 0.056 0.000 0.279 38 P C -1.556 175.813 177.300 0.116 0.000 1.451 38 P CA 0.559 63.715 63.100 0.093 0.000 0.783 38 P CB -0.956 30.785 31.700 0.068 0.000 1.490 39 L N -3.831 117.473 121.223 0.135 0.000 2.993 39 L HA 0.245 4.634 4.340 0.080 0.000 0.264 39 L C 0.460 177.380 176.870 0.083 0.000 1.154 39 L CA 0.278 55.174 54.840 0.093 0.000 0.972 39 L CB 1.262 43.367 42.059 0.076 0.000 1.373 39 L HN -0.263 7.913 8.230 0.158 0.149 0.564 40 H N 2.596 121.615 119.070 -0.085 0.000 2.343 40 H HA -0.155 4.288 4.556 -0.188 0.000 0.303 40 H C 1.321 176.443 175.328 -0.343 0.000 1.068 40 H CA 3.652 59.534 56.048 -0.276 0.000 1.359 40 H CB 0.465 29.931 29.762 -0.493 0.000 1.402 40 H HN -0.211 8.157 8.280 0.145 0.000 0.515 41 Y N -2.065 118.064 120.300 -0.285 0.000 2.263 41 Y HA -0.337 3.894 4.550 -0.531 0.000 0.292 41 Y C 1.530 177.277 175.900 -0.254 0.000 1.130 41 Y CA 3.732 61.609 58.100 -0.372 0.000 1.179 41 Y CB -1.196 37.080 38.460 -0.307 0.000 0.998 41 Y HN -0.343 7.884 8.280 -0.088 0.000 0.532 42 A N -1.995 120.826 122.820 0.002 0.000 1.873 42 A HA -0.305 4.143 4.320 -0.034 -0.147 0.215 42 A C 1.076 178.629 177.584 -0.052 0.000 1.186 42 A CA 2.117 54.144 52.037 -0.017 0.000 0.616 42 A CB -0.473 18.549 19.000 0.036 0.000 0.823 42 A HN 0.023 8.212 8.150 0.064 0.000 0.442 43 A N -2.050 120.744 122.820 -0.043 0.000 1.845 43 A HA -0.308 3.996 4.320 -0.027 0.000 0.215 43 A C 2.474 179.970 177.584 -0.146 0.000 1.195 43 A CA 2.947 54.956 52.037 -0.048 0.000 0.616 43 A CB -0.966 18.039 19.000 0.008 0.000 0.832 43 A HN -0.337 7.690 8.150 -0.018 0.112 0.443 44 D N -2.163 118.127 120.400 -0.183 0.000 2.158 44 D HA -0.212 4.301 4.640 -0.212 0.000 0.197 44 D C 0.235 176.285 176.300 -0.417 0.000 0.995 44 D CA 2.417 56.253 54.000 -0.274 0.000 0.846 44 D CB 0.668 41.247 40.800 -0.368 0.000 0.941 44 D HN -0.094 8.078 8.370 -0.161 0.102 0.456 45 C N -2.895 116.204 119.300 -0.335 0.000 2.996 45 C HA 0.152 4.324 4.460 -0.480 0.000 0.221 45 C C -1.506 173.384 174.990 -0.166 0.000 1.122 45 C CA -0.876 57.955 59.018 -0.312 0.000 1.040 45 C CB 1.521 29.117 27.740 -0.240 0.000 1.804 45 C HN -0.172 7.790 8.230 -0.255 0.115 0.659 46 G N -0.261 108.472 108.800 -0.112 0.000 4.098 46 G HA2 0.115 4.041 3.960 -0.057 0.000 0.300 46 G HA3 0.115 4.087 3.960 -0.022 -0.025 0.300 46 G C -1.370 173.537 174.900 0.012 0.000 1.187 46 G CA -1.213 43.863 45.100 -0.040 0.000 0.964 46 G HN 0.285 8.491 8.290 -0.141 0.000 0.559 47 Q N -2.698 117.128 119.800 0.044 0.000 2.401 47 Q HA -0.391 4.020 4.340 0.117 0.000 0.244 47 Q C -0.120 175.929 176.000 0.082 0.000 0.941 47 Q CA 1.068 56.916 55.803 0.076 0.000 1.179 47 Q CB -1.898 26.858 28.738 0.031 0.000 1.665 47 Q HN 0.399 8.619 8.270 0.035 0.071 0.547 48 L N -9.379 111.902 121.223 0.096 0.000 4.988 48 L HA -0.541 3.848 4.340 0.082 0.000 0.439 48 L C 0.708 177.616 176.870 0.064 0.000 1.080 48 L CA 2.679 57.570 54.840 0.086 0.000 1.018 48 L CB -2.636 39.479 42.059 0.093 0.000 1.945 48 L HN 0.436 8.631 8.230 0.085 0.087 0.782 49 E N -2.382 117.852 120.200 0.057 0.000 2.251 49 E HA 0.067 4.611 4.350 0.064 -0.156 0.194 49 E C 2.182 178.835 176.600 0.090 0.000 0.964 49 E CA 1.190 57.626 56.400 0.059 0.000 0.868 49 E CB 0.792 30.512 29.700 0.033 0.000 0.828 49 E HN -0.169 8.092 8.360 0.051 0.130 0.481 50 I N -0.378 120.239 120.570 0.079 0.000 2.315 50 I HA -0.402 3.863 4.170 0.157 0.000 0.248 50 I C 1.478 177.697 176.117 0.170 0.000 1.117 50 I CA 3.731 65.107 61.300 0.127 0.000 1.404 50 I CB -0.513 37.529 38.000 0.071 0.000 1.071 50 I HN 0.049 8.290 8.210 0.052 0.000 0.419 51 L N -4.510 116.777 121.223 0.106 0.000 1.994 51 L HA -0.304 4.089 4.340 0.088 0.000 0.208 51 L C 2.028 178.958 176.870 0.099 0.000 1.071 51 L CA 2.562 57.455 54.840 0.088 0.000 0.745 51 L CB -1.928 40.163 42.059 0.053 0.000 0.892 51 L HN -0.265 8.012 8.230 0.078 0.000 0.431 52 E N -1.507 118.754 120.200 0.102 0.000 2.171 52 E HA -0.494 3.892 4.350 0.060 0.000 0.197 52 E C 2.267 178.945 176.600 0.129 0.000 0.997 52 E CA 2.579 59.036 56.400 0.095 0.000 0.810 52 E CB -0.413 29.344 29.700 0.094 0.000 0.738 52 E HN -0.245 8.172 8.360 0.095 0.000 0.467 53 F N 1.413 121.383 119.950 0.034 0.000 1.979 53 F HA -0.321 4.229 4.527 0.039 0.000 0.295 53 F C 0.990 176.819 175.800 0.049 0.000 1.222 53 F CA 2.821 60.846 58.000 0.042 0.000 1.165 53 F CB 0.311 39.340 39.000 0.048 0.000 0.968 53 F HN -0.778 7.589 8.300 0.299 0.113 0.493 54 L N -3.249 117.771 121.223 -0.339 0.000 2.556 54 L HA -0.275 3.589 4.340 -0.792 0.000 0.230 54 L C 1.243 177.992 176.870 -0.201 0.000 1.163 54 L CA 2.135 56.735 54.840 -0.400 0.000 0.819 54 L CB -1.846 40.200 42.059 -0.021 0.000 0.939 54 L HN -0.536 7.847 8.230 0.255 0.000 0.452 55 L N -1.294 119.860 121.223 -0.116 0.000 2.168 55 L HA -0.198 4.115 4.340 -0.045 0.000 0.203 55 L C 1.774 178.597 176.870 -0.077 0.000 1.078 55 L CA 1.935 56.740 54.840 -0.058 0.000 0.780 55 L CB 0.232 42.286 42.059 -0.008 0.000 0.939 55 L HN -0.815 7.167 8.230 -0.079 0.200 0.451 56 L N -3.983 117.186 121.223 -0.091 0.000 2.191 56 L HA -0.235 4.081 4.340 -0.039 0.000 0.212 56 L C 1.270 178.081 176.870 -0.098 0.000 1.103 56 L CA 2.861 57.660 54.840 -0.070 0.000 0.769 56 L CB -0.640 41.395 42.059 -0.040 0.000 0.908 56 L HN -0.325 7.850 8.230 -0.092 0.000 0.438 57 K N 0.011 120.307 120.400 -0.174 0.000 1.984 57 K HA -0.130 4.120 4.320 -0.115 0.000 0.219 57 K C 1.596 178.146 176.600 -0.085 0.000 1.033 57 K CA 1.562 57.760 56.287 -0.149 0.000 0.983 57 K CB -0.039 32.322 32.500 -0.231 0.000 0.762 57 K HN -0.592 7.476 8.250 -0.254 0.029 0.445 58 G N -3.542 105.213 108.800 -0.076 0.000 3.056 58 G HA2 0.110 4.051 3.960 -0.032 0.000 0.175 58 G HA3 0.110 4.053 3.960 -0.029 0.000 0.175 58 G C -1.576 173.305 174.900 -0.032 0.000 1.894 58 G CA -0.327 44.750 45.100 -0.039 0.000 0.910 58 G HN 0.093 8.324 8.290 -0.099 0.000 0.462 59 A N -0.889 121.919 122.820 -0.020 0.000 2.281 59 A HA 0.116 4.426 4.320 -0.016 0.000 0.234 59 A C -1.583 176.000 177.584 -0.002 0.000 1.844 59 A CA -0.152 51.877 52.037 -0.013 0.000 1.812 59 A CB -0.108 18.884 19.000 -0.013 0.000 0.856 59 A HN 0.116 8.257 8.150 -0.014 0.000 0.917 60 D N 1.013 121.418 120.400 0.008 0.000 2.390 60 D HA -0.172 4.480 4.640 0.020 0.000 0.235 60 D C 0.010 176.324 176.300 0.023 0.000 1.040 60 D CA 1.469 55.484 54.000 0.025 0.000 0.923 60 D CB -0.095 40.734 40.800 0.049 0.000 0.886 60 D HN 0.362 8.735 8.370 0.005 0.000 0.532 61 I N -3.546 117.031 120.570 0.012 0.000 2.800 61 I HA -0.365 3.815 4.170 0.016 0.000 0.266 61 I C -1.001 175.120 176.117 0.006 0.000 1.249 61 I CA 1.541 62.847 61.300 0.010 0.000 1.458 61 I CB -0.260 37.742 38.000 0.003 0.000 1.093 61 I HN -0.078 7.976 8.210 0.005 0.160 0.466 62 N N -5.268 113.433 118.700 0.002 0.000 1.963 62 N HA 0.006 4.742 4.740 -0.006 0.000 0.244 62 N C 0.318 175.816 175.510 -0.020 0.000 1.288 62 N CA 0.116 53.160 53.050 -0.009 0.000 0.800 62 N CB 1.344 39.822 38.487 -0.014 0.000 1.293 62 N HN -0.864 7.425 8.380 0.003 0.093 0.483 63 A N 2.181 124.991 122.820 -0.016 0.000 1.923 63 A HA -0.162 4.135 4.320 -0.038 0.000 0.222 63 A C -1.142 176.401 177.584 -0.069 0.000 1.258 63 A CA 1.855 53.872 52.037 -0.032 0.000 0.670 63 A CB -1.777 17.215 19.000 -0.012 0.000 0.834 63 A HN -0.597 7.549 8.150 -0.007 0.000 0.470 64 P HA -0.136 4.112 4.420 -0.287 0.000 0.258 64 P C -1.565 175.620 177.300 -0.191 0.000 1.136 64 P CA 0.269 63.290 63.100 -0.132 0.000 0.761 64 P CB 0.215 31.937 31.700 0.037 0.000 0.724 65 D N 1.663 121.880 120.400 -0.306 0.000 2.526 65 D HA -0.029 4.479 4.640 -0.221 0.000 0.293 65 D C 1.330 177.490 176.300 -0.233 0.000 1.081 65 D CA 1.912 55.769 54.000 -0.238 0.000 0.924 65 D CB 0.495 41.186 40.800 -0.182 0.000 1.498 65 D HN 0.159 8.235 8.370 -0.490 0.000 0.497 66 K N 0.498 120.731 120.400 -0.279 0.000 2.365 66 K HA -0.103 4.217 4.320 0.000 0.000 0.197 66 K C 0.789 177.440 176.600 0.087 0.000 1.042 66 K CA 2.127 58.364 56.287 -0.083 0.000 0.987 66 K CB -0.545 31.916 32.500 -0.065 0.000 0.779 66 K HN 0.261 8.242 8.250 -0.448 0.000 0.484 67 H N -3.865 115.218 119.070 0.021 0.000 2.547 67 H HA -0.025 4.542 4.556 0.019 0.000 0.266 67 H C -0.375 174.999 175.328 0.077 0.000 0.988 67 H CA -0.434 55.627 56.048 0.020 0.000 1.147 67 H CB -0.542 29.206 29.762 -0.023 0.000 1.365 67 H HN -0.177 7.779 8.280 -0.477 0.037 0.589 68 H N -2.524 116.576 119.070 0.049 0.000 2.696 68 H HA -0.335 4.221 4.556 -0.001 0.000 0.312 68 H C -2.313 173.028 175.328 0.022 0.000 1.066 68 H CA 1.543 57.601 56.048 0.017 0.000 1.155 68 H CB -0.970 28.798 29.762 0.010 0.000 1.380 68 H HN -0.708 7.406 8.280 0.048 0.196 0.388 69 I N -5.830 114.804 120.570 0.106 0.000 2.785 69 I HA 0.201 4.411 4.170 0.066 0.000 0.293 69 I C -2.126 174.022 176.117 0.052 0.000 1.446 69 I CA -1.172 60.171 61.300 0.072 0.000 1.028 69 I CB 4.369 42.403 38.000 0.057 0.000 1.349 69 I HN -0.349 7.872 8.210 0.109 0.055 0.438 70 T N 4.690 119.265 114.554 0.035 0.000 2.934 70 T HA 0.556 4.927 4.350 0.036 0.000 0.283 70 T C -0.696 174.016 174.700 0.020 0.000 1.005 70 T CA -2.838 59.279 62.100 0.027 0.000 1.041 70 T CB 1.478 70.356 68.868 0.016 0.000 1.042 70 T HN 0.073 8.336 8.240 0.038 0.000 0.505 71 P HA 0.010 4.429 4.420 -0.001 0.000 0.223 71 P C 0.390 177.701 177.300 0.018 0.000 1.151 71 P CA 1.380 64.491 63.100 0.018 0.000 0.787 71 P CB 0.174 31.895 31.700 0.035 0.000 0.788 72 L N -3.774 117.454 121.223 0.008 0.000 2.079 72 L HA -0.265 4.070 4.340 -0.008 0.000 0.210 72 L C 2.267 179.114 176.870 -0.038 0.000 1.081 72 L CA 2.234 57.068 54.840 -0.011 0.000 0.752 72 L CB -2.035 40.015 42.059 -0.014 0.000 0.896 72 L HN -0.673 7.531 8.230 0.010 0.032 0.433 73 L N -3.877 117.333 121.223 -0.020 0.000 2.291 73 L HA -0.341 3.868 4.340 -0.218 0.000 0.214 73 L C 1.656 178.520 176.870 -0.010 0.000 1.120 73 L CA 2.978 57.778 54.840 -0.067 0.000 0.799 73 L CB -0.946 41.176 42.059 0.106 0.000 0.925 73 L HN -0.609 7.621 8.230 0.009 0.005 0.446 74 S N -0.542 115.206 115.700 0.080 0.000 2.370 74 S HA -0.380 4.243 4.470 0.256 0.000 0.226 74 S C 1.534 176.190 174.600 0.094 0.000 1.033 74 S CA 3.211 61.501 58.200 0.149 0.000 1.011 74 S CB -0.319 62.964 63.200 0.139 0.000 0.852 74 S HN -0.721 7.452 8.310 0.047 0.165 0.457 75 A N 0.663 123.482 122.820 -0.002 0.000 1.968 75 A HA -0.180 4.125 4.320 -0.025 0.000 0.217 75 A C 1.940 179.464 177.584 -0.099 0.000 1.169 75 A CA 2.349 54.366 52.037 -0.032 0.000 0.638 75 A CB -0.300 18.689 19.000 -0.019 0.000 0.812 75 A HN -0.731 7.413 8.150 -0.007 0.002 0.446 76 V N 0.311 120.069 119.914 -0.260 0.000 2.215 76 V HA -0.426 3.534 4.120 -0.266 0.000 0.249 76 V C 2.282 178.134 176.094 -0.404 0.000 1.054 76 V CA 3.956 65.988 62.300 -0.447 0.000 1.012 76 V CB -0.017 31.319 31.823 -0.813 0.000 0.639 76 V HN -0.666 7.259 8.190 -0.249 0.115 0.448 77 Y N -2.296 118.008 120.300 0.005 0.000 2.687 77 Y HA -0.187 4.367 4.550 0.008 0.000 0.367 77 Y C -0.365 175.540 175.900 0.009 0.000 1.119 77 Y CA 0.502 58.605 58.100 0.005 0.000 1.459 77 Y CB -2.515 35.943 38.460 -0.004 0.000 1.399 77 Y HN -0.501 6.921 8.280 -1.429 0.000 0.481 78 E N 0.439 120.685 120.200 0.076 0.000 2.500 78 E HA 0.082 4.479 4.350 0.079 0.000 0.217 78 E C 0.551 177.226 176.600 0.126 0.000 0.848 78 E CA -1.215 55.231 56.400 0.077 0.000 1.217 78 E CB 2.177 31.880 29.700 0.005 0.000 1.217 78 E HN -0.220 7.940 8.360 -0.001 0.199 0.573 79 G N -1.070 107.784 108.800 0.090 0.000 2.179 79 G HA2 -0.321 3.659 3.960 0.034 0.000 0.260 79 G HA3 -0.321 3.686 3.960 0.079 0.000 0.260 79 G C 0.116 175.075 174.900 0.098 0.000 0.977 79 G CA 1.101 46.247 45.100 0.077 0.000 0.641 79 G HN -0.427 7.888 8.290 0.042 0.000 0.533 80 H N 0.547 119.602 119.070 -0.025 0.000 2.329 80 H HA -0.008 4.535 4.556 -0.021 0.000 0.306 80 H C 1.206 176.517 175.328 -0.028 0.000 1.062 80 H CA 1.332 57.365 56.048 -0.024 0.000 1.364 80 H CB 1.016 30.764 29.762 -0.022 0.000 1.409 80 H HN -0.280 8.070 8.280 0.258 0.085 0.519 81 V N -6.870 113.102 119.914 0.096 0.000 1.694 81 V HA -0.481 3.644 4.120 0.008 0.000 0.048 81 V C 0.549 176.655 176.094 0.021 0.000 0.455 81 V CA 2.153 64.467 62.300 0.023 0.000 1.467 81 V CB -2.924 28.894 31.823 -0.008 0.000 1.740 81 V HN -0.081 8.176 8.190 0.112 0.000 0.782 82 S N -0.129 115.594 115.700 0.039 0.000 2.461 82 S HA -0.212 4.259 4.470 0.002 0.000 0.228 82 S C 1.396 176.016 174.600 0.034 0.000 1.005 82 S CA 3.663 61.875 58.200 0.019 0.000 0.942 82 S CB -0.166 63.037 63.200 0.004 0.000 0.776 82 S HN 0.352 8.554 8.310 0.078 0.155 0.514 83 C N -2.662 116.669 119.300 0.051 0.000 2.602 83 C HA -0.137 4.346 4.460 0.040 0.000 0.282 83 C C 1.303 176.305 174.990 0.021 0.000 1.313 83 C CA 2.194 61.236 59.018 0.040 0.000 1.699 83 C CB -0.230 27.538 27.740 0.046 0.000 2.124 83 C HN 0.034 8.276 8.230 0.073 0.032 0.509 84 V N 1.167 121.088 119.914 0.011 0.000 2.495 84 V HA -0.556 3.561 4.120 -0.005 0.000 0.260 84 V C 1.077 177.170 176.094 -0.003 0.000 1.097 84 V CA 3.313 65.610 62.300 -0.005 0.000 1.105 84 V CB -0.684 31.125 31.823 -0.023 0.000 0.678 84 V HN -0.170 8.029 8.190 0.016 0.000 0.469 85 K N -0.868 119.533 120.400 0.001 0.000 1.974 85 K HA -0.205 4.112 4.320 -0.004 0.000 0.211 85 K C 1.936 178.539 176.600 0.005 0.000 1.039 85 K CA 2.932 59.219 56.287 0.001 0.000 0.947 85 K CB -0.078 32.423 32.500 0.000 0.000 0.735 85 K HN -0.851 7.361 8.250 0.005 0.042 0.441 86 L N -1.798 119.431 121.223 0.011 0.000 2.642 86 L HA -0.183 4.163 4.340 0.011 0.000 0.236 86 L C 1.194 178.073 176.870 0.014 0.000 1.169 86 L CA 1.966 56.815 54.840 0.014 0.000 0.851 86 L CB -1.564 40.507 42.059 0.020 0.000 0.968 86 L HN -0.609 7.629 8.230 0.013 0.000 0.453 87 L N 0.351 121.581 121.223 0.012 0.000 2.004 87 L HA -0.248 4.101 4.340 0.014 0.000 0.205 87 L C 2.054 178.927 176.870 0.005 0.000 1.089 87 L CA 2.975 57.821 54.840 0.010 0.000 0.756 87 L CB -0.081 41.983 42.059 0.008 0.000 0.900 87 L HN -0.028 8.076 8.230 0.010 0.132 0.440 88 L N -3.378 117.846 121.223 0.001 0.000 2.357 88 L HA -0.285 4.195 4.340 -0.001 -0.140 0.220 88 L C 2.558 179.429 176.870 0.001 0.000 1.123 88 L CA 2.152 56.992 54.840 -0.001 0.000 0.782 88 L CB -2.376 39.681 42.059 -0.004 0.000 0.910 88 L HN -0.531 7.699 8.230 -0.001 0.000 0.442 89 S N 0.506 116.208 115.700 0.003 0.000 2.493 89 S HA -0.232 4.240 4.470 0.003 0.000 0.243 89 S C 1.293 175.896 174.600 0.005 0.000 0.991 89 S CA 2.728 60.930 58.200 0.005 0.000 0.957 89 S CB -0.136 63.068 63.200 0.007 0.000 0.756 89 S HN -0.329 7.904 8.310 0.004 0.080 0.521 90 K N -2.634 117.768 120.400 0.004 0.000 2.353 90 K HA 0.112 4.434 4.320 0.003 0.000 0.195 90 K C 0.047 176.647 176.600 0.000 0.000 1.031 90 K CA -0.142 56.147 56.287 0.003 0.000 1.079 90 K CB 1.254 33.756 32.500 0.004 0.000 0.857 90 K HN 0.153 8.203 8.250 0.004 0.203 0.535 91 G N -1.530 107.270 108.800 -0.000 0.000 2.472 91 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.217 91 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.217 91 G C -0.667 174.232 174.900 -0.002 0.000 2.125 91 G CA 0.065 45.164 45.100 -0.002 0.000 1.637 91 G HN 0.041 8.102 8.290 0.001 0.229 0.548 92 A N 2.216 125.035 122.820 -0.002 0.000 2.711 92 A HA -0.452 3.866 4.320 -0.003 0.000 0.304 92 A C -0.833 176.749 177.584 -0.004 0.000 1.495 92 A CA 0.473 52.509 52.037 -0.002 0.000 0.971 92 A CB -1.252 17.747 19.000 -0.001 0.000 0.935 92 A HN 0.279 8.427 8.150 -0.002 0.000 0.526 93 D N -3.311 117.087 120.400 -0.004 0.000 3.630 93 D HA -0.334 4.303 4.640 -0.004 0.000 0.154 93 D C -0.475 175.823 176.300 -0.005 0.000 0.923 93 D CA 2.107 56.105 54.000 -0.004 0.000 0.967 93 D CB 0.211 41.008 40.800 -0.005 0.000 0.459 93 D HN 0.072 8.362 8.370 -0.004 0.078 0.425 94 K N -3.032 117.365 120.400 -0.004 0.000 2.706 94 K HA 0.005 4.320 4.320 -0.008 0.000 0.179 94 K C -1.825 174.774 176.600 -0.003 0.000 1.768 94 K CA 0.832 57.116 56.287 -0.005 0.000 1.281 94 K CB 1.929 34.426 32.500 -0.006 0.000 1.819 94 K HN -0.012 8.236 8.250 -0.003 0.000 0.602 95 T N 0.747 115.301 114.554 0.000 0.000 3.734 95 T HA 0.325 4.681 4.350 0.009 0.000 0.238 95 T C -0.157 174.545 174.700 0.004 0.000 1.205 95 T CA -0.604 61.500 62.100 0.005 0.000 1.606 95 T CB 0.684 69.556 68.868 0.007 0.000 0.832 95 T HN -0.597 7.875 8.240 -0.001 -0.232 0.655 96 V N 0.017 119.931 119.914 0.000 0.000 3.306 96 V HA -0.143 3.973 4.120 -0.007 0.000 0.264 96 V C 0.093 176.181 176.094 -0.010 0.000 1.149 96 V CA 2.116 64.412 62.300 -0.006 0.000 1.143 96 V CB 0.535 32.352 31.823 -0.010 0.000 0.767 96 V HN 0.279 8.469 8.190 0.001 0.000 0.476 97 K N -2.965 117.435 120.400 -0.000 0.000 2.598 97 K HA -0.012 4.299 4.320 -0.015 0.000 0.185 97 K C -0.580 176.041 176.600 0.035 0.000 1.458 97 K CA 0.120 56.405 56.287 -0.003 0.000 1.079 97 K CB 0.547 33.031 32.500 -0.028 0.000 1.253 97 K HN -0.138 8.077 8.250 0.009 0.040 0.592 98 G N 0.714 109.539 108.800 0.042 0.000 2.651 98 G HA2 0.158 4.164 3.960 0.077 0.000 0.260 98 G HA3 0.158 4.153 3.960 0.058 0.000 0.260 98 G C -0.561 174.381 174.900 0.069 0.000 1.216 98 G CA -1.296 43.842 45.100 0.063 0.000 0.913 98 G HN -0.326 7.982 8.290 0.030 0.000 0.535 99 P HA -0.134 4.329 4.420 0.071 0.000 0.212 99 P C -1.119 176.207 177.300 0.044 0.000 1.178 99 P CA 1.297 64.430 63.100 0.056 0.000 0.915 99 P CB 0.594 32.315 31.700 0.035 0.000 0.788 100 D N -5.783 114.639 120.400 0.036 0.000 4.991 100 D HA -0.040 4.615 4.640 0.026 0.000 0.326 100 D C -0.107 176.208 176.300 0.025 0.000 1.824 100 D CA -0.090 53.927 54.000 0.027 0.000 0.989 100 D CB -0.244 40.569 40.800 0.021 0.000 1.588 100 D HN -0.589 7.805 8.370 0.040 0.000 0.697 101 G N 0.909 109.721 108.800 0.020 0.000 2.653 101 G HA2 -0.130 3.839 3.960 0.015 0.000 0.212 101 G HA3 -0.130 3.839 3.960 0.014 0.000 0.212 101 G C 0.822 175.737 174.900 0.024 0.000 1.138 101 G CA 0.740 45.850 45.100 0.017 0.000 0.782 101 G HN -0.001 8.300 8.290 0.018 0.000 0.535 102 L N -0.070 121.173 121.223 0.034 0.000 1.956 102 L HA -0.360 4.069 4.340 0.047 -0.060 0.216 102 L C 0.709 177.609 176.870 0.051 0.000 1.073 102 L CA 2.350 57.220 54.840 0.051 0.000 0.762 102 L CB -0.020 42.079 42.059 0.067 0.000 0.889 102 L HN -0.566 7.558 8.230 0.033 0.126 0.433 103 T N -1.429 113.153 114.554 0.046 0.000 1.627 103 T HA -0.563 3.799 4.350 0.020 0.000 0.096 103 T C 0.776 175.471 174.700 -0.008 0.000 1.906 103 T CA 2.923 65.034 62.100 0.017 0.000 0.809 103 T CB -0.552 68.318 68.868 0.003 0.000 0.797 103 T HN -0.519 7.751 8.240 0.050 0.000 0.387 104 A N 0.261 123.070 122.820 -0.018 0.000 2.044 104 A HA 0.024 4.309 4.320 -0.059 0.000 0.213 104 A C 1.597 179.178 177.584 -0.005 0.000 1.169 104 A CA 1.593 53.612 52.037 -0.030 0.000 0.724 104 A CB 0.514 19.494 19.000 -0.032 0.000 0.840 104 A HN 0.207 8.350 8.150 -0.012 0.000 0.463 105 L N -1.841 119.386 121.223 0.007 0.000 1.932 105 L HA -0.392 3.953 4.340 0.008 0.000 0.217 105 L C 2.146 179.031 176.870 0.025 0.000 1.077 105 L CA 2.960 57.808 54.840 0.013 0.000 0.765 105 L CB -0.512 41.555 42.059 0.013 0.000 0.888 105 L HN -0.732 7.502 8.230 0.006 0.000 0.433 106 E N -3.901 116.321 120.200 0.037 0.000 2.502 106 E HA -0.155 4.217 4.350 0.037 0.000 0.194 106 E C 0.594 177.244 176.600 0.083 0.000 1.062 106 E CA 0.672 57.101 56.400 0.048 0.000 0.867 106 E CB -0.965 28.760 29.700 0.042 0.000 0.888 106 E HN -0.448 7.933 8.360 0.036 0.000 0.510 107 A N -0.795 122.082 122.820 0.095 0.000 1.835 107 A HA -0.015 4.500 4.320 0.325 0.000 0.213 107 A C 0.160 177.820 177.584 0.128 0.000 1.210 107 A CA 1.879 54.021 52.037 0.174 0.000 0.605 107 A CB 0.680 19.707 19.000 0.045 0.000 0.860 107 A HN -0.444 7.545 8.150 0.060 0.197 0.447 108 T N -5.514 109.071 114.554 0.052 0.000 2.589 108 T HA 0.216 4.602 4.350 0.059 0.000 0.261 108 T C -2.014 172.698 174.700 0.020 0.000 0.936 108 T CA -0.430 61.694 62.100 0.042 0.000 1.202 108 T CB 0.881 69.763 68.868 0.024 0.000 1.576 108 T HN -0.743 7.511 8.240 0.024 0.000 0.464 109 D N -1.302 119.105 120.400 0.012 0.000 2.480 109 D HA 0.094 4.737 4.640 0.005 0.000 0.276 109 D C -0.544 175.756 176.300 0.000 0.000 1.294 109 D CA -0.623 53.380 54.000 0.006 0.000 0.829 109 D CB 1.239 42.044 40.800 0.009 0.000 1.242 109 D HN 0.080 8.458 8.370 0.012 0.000 0.513 110 N N 0.123 118.821 118.700 -0.003 0.000 2.467 110 N HA -0.010 4.728 4.740 -0.004 0.000 0.262 110 N C 0.440 175.943 175.510 -0.011 0.000 1.234 110 N CA -0.485 52.561 53.050 -0.007 0.000 0.952 110 N CB 1.134 39.616 38.487 -0.008 0.000 1.158 110 N HN -0.789 7.590 8.380 -0.003 0.000 0.463 111 Q N 1.449 121.243 119.800 -0.011 0.000 2.482 111 Q HA -0.117 4.216 4.340 -0.012 0.000 0.209 111 Q C -0.154 175.836 176.000 -0.016 0.000 0.961 111 Q CA 1.863 57.658 55.803 -0.012 0.000 0.945 111 Q CB -0.177 28.556 28.738 -0.010 0.000 1.012 111 Q HN 0.397 8.661 8.270 -0.009 0.000 0.515 112 A N -1.333 121.476 122.820 -0.019 0.000 1.878 112 A HA -0.075 4.233 4.320 -0.020 0.000 0.213 112 A C 1.434 178.999 177.584 -0.030 0.000 1.192 112 A CA 2.303 54.327 52.037 -0.023 0.000 0.619 112 A CB -0.358 18.628 19.000 -0.022 0.000 0.837 112 A HN -0.148 7.918 8.150 -0.018 0.074 0.446 113 I N -1.265 119.281 120.570 -0.039 0.000 2.252 113 I HA -0.417 3.714 4.170 -0.064 0.000 0.245 113 I C 1.972 178.062 176.117 -0.044 0.000 1.102 113 I CA 2.736 64.001 61.300 -0.058 0.000 1.385 113 I CB -0.313 37.637 38.000 -0.084 0.000 1.064 113 I HN -0.316 7.872 8.210 -0.036 0.000 0.414 114 K N -1.583 118.797 120.400 -0.032 0.000 2.281 114 K HA -0.395 3.911 4.320 -0.024 0.000 0.203 114 K C 2.417 179.004 176.600 -0.021 0.000 1.046 114 K CA 2.704 58.977 56.287 -0.023 0.000 0.938 114 K CB -0.931 31.559 32.500 -0.016 0.000 0.737 114 K HN -0.555 7.677 8.250 -0.030 0.000 0.458 115 A N 0.144 122.951 122.820 -0.022 0.000 1.933 115 A HA -0.160 4.151 4.320 -0.014 0.000 0.218 115 A C 2.217 179.790 177.584 -0.018 0.000 1.175 115 A CA 2.642 54.669 52.037 -0.018 0.000 0.628 115 A CB -0.851 18.139 19.000 -0.018 0.000 0.814 115 A HN -0.686 7.328 8.150 -0.025 0.121 0.444 116 L N -3.059 118.149 121.223 -0.025 0.000 2.376 116 L HA -0.157 4.172 4.340 -0.019 0.000 0.219 116 L C 1.220 178.078 176.870 -0.020 0.000 1.133 116 L CA 1.787 56.613 54.840 -0.024 0.000 0.816 116 L CB 0.143 42.181 42.059 -0.034 0.000 0.933 116 L HN 0.077 8.165 8.230 -0.031 0.124 0.449 117 L N -3.195 118.017 121.223 -0.019 0.000 2.554 117 L HA 0.100 4.432 4.340 -0.013 0.000 0.226 117 L C 0.030 176.894 176.870 -0.010 0.000 1.137 117 L CA -0.174 54.658 54.840 -0.014 0.000 0.863 117 L CB 0.410 42.461 42.059 -0.013 0.000 0.985 117 L HN -0.545 7.475 8.230 -0.022 0.197 0.451 118 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 118 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 118 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 118 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 118 Q HN 0.000 8.065 8.270 -0.012 0.197 0.481