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 2yru_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVIE SETLIEDVLR PLEQALEDCH GHTKKQVCDD ISRRLALLRE DATA SEQUENCE QWAGGKLSIP VKKRMALLVQ ELLHHQWDAA DDIHRSLMVD HVTEVSQWMV DATA SEQUENCE GVKRLIAEKK SLSGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.174 114.525 115.700 -0.002 0.000 4.074 2 S HA 0.071 4.540 4.470 -0.002 0.000 0.220 2 S C -0.128 174.470 174.600 -0.002 0.000 1.164 2 S CA 0.079 58.277 58.200 -0.002 0.000 1.020 2 S CB 1.170 64.369 63.200 -0.003 0.000 1.299 2 S HN -0.148 8.160 8.310 -0.003 0.000 0.509 3 S N 4.757 120.455 115.700 -0.003 0.000 3.312 3 S HA -0.110 4.358 4.470 -0.003 0.000 0.423 3 S C 0.930 175.529 174.600 -0.002 0.000 0.840 3 S CA -0.124 58.074 58.200 -0.003 0.000 1.357 3 S CB -0.148 63.051 63.200 -0.002 0.000 0.969 3 S HN 0.128 8.436 8.310 -0.003 0.000 0.641 4 G N 4.108 112.907 108.800 -0.002 0.000 2.771 4 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.214 4 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.214 4 G C -0.745 174.155 174.900 -0.000 0.000 1.331 4 G CA 0.055 45.155 45.100 -0.001 0.000 0.812 4 G HN 0.198 8.486 8.290 -0.003 0.000 0.628 5 S N -0.214 115.486 115.700 -0.000 0.000 3.454 5 S HA -0.089 4.382 4.470 0.000 0.000 0.508 5 S C -1.620 172.981 174.600 0.002 0.000 0.738 5 S CA -0.019 58.181 58.200 0.000 0.000 1.383 5 S CB -0.033 63.167 63.200 -0.000 0.000 0.945 5 S HN -0.023 8.286 8.310 -0.001 0.000 0.768 6 S N 2.155 117.857 115.700 0.004 0.000 2.575 6 S HA 0.302 4.774 4.470 0.003 0.000 0.278 6 S C -0.957 173.646 174.600 0.006 0.000 1.139 6 S CA -0.320 57.883 58.200 0.005 0.000 0.954 6 S CB 2.007 65.210 63.200 0.006 0.000 1.054 6 S HN -0.287 8.026 8.310 0.004 0.000 0.483 7 G N 1.489 110.291 108.800 0.004 0.000 2.696 7 G HA2 0.630 4.594 3.960 0.006 0.000 0.295 7 G HA3 0.630 4.592 3.960 0.003 0.000 0.295 7 G C -2.638 172.263 174.900 0.002 0.000 1.398 7 G CA -1.039 44.063 45.100 0.004 0.000 0.920 7 G HN 0.541 8.833 8.290 0.003 0.000 0.492 8 V N 1.013 120.926 119.914 -0.000 0.000 2.752 8 V HA 0.242 4.361 4.120 -0.002 0.000 0.302 8 V C -2.013 174.078 176.094 -0.005 0.000 1.133 8 V CA 0.047 62.345 62.300 -0.002 0.000 0.919 8 V CB 1.601 33.422 31.823 -0.003 0.000 1.026 8 V HN 0.102 8.292 8.190 -0.000 0.000 0.429 9 I N 8.776 129.344 120.570 -0.004 0.000 2.698 9 I HA 0.338 4.503 4.170 -0.009 0.000 0.276 9 I C -1.165 174.950 176.117 -0.003 0.000 1.166 9 I CA 0.170 61.466 61.300 -0.006 0.000 1.101 9 I CB 0.634 38.632 38.000 -0.004 0.000 1.305 9 I HN 0.360 8.569 8.210 -0.003 0.000 0.526 10 E N 4.192 124.390 120.200 -0.003 0.000 2.429 10 E HA 0.205 4.555 4.350 0.001 0.000 0.276 10 E C -1.161 175.441 176.600 0.003 0.000 0.953 10 E CA -1.019 55.382 56.400 0.001 0.000 0.787 10 E CB 3.005 32.706 29.700 0.001 0.000 1.307 10 E HN -0.146 8.210 8.360 -0.005 0.000 0.458 11 S N 1.723 117.427 115.700 0.007 0.000 2.474 11 S HA 0.191 4.670 4.470 0.016 0.000 0.276 11 S C -0.974 173.637 174.600 0.018 0.000 1.227 11 S CA 0.609 58.818 58.200 0.014 0.000 1.050 11 S CB -0.029 63.180 63.200 0.015 0.000 0.939 11 S HN 0.157 8.471 8.310 0.006 0.000 0.490 12 E N 3.539 123.757 120.200 0.029 0.000 2.407 12 E HA 0.190 4.557 4.350 0.028 0.000 0.279 12 E C -1.846 174.792 176.600 0.063 0.000 1.012 12 E CA -0.431 55.990 56.400 0.034 0.000 0.800 12 E CB 2.972 32.686 29.700 0.024 0.000 1.276 12 E HN 0.110 8.491 8.360 0.035 0.000 0.452 13 T N -1.457 113.135 114.554 0.063 0.000 0.541 13 T HA -0.365 4.023 4.350 0.064 0.000 0.774 13 T C -1.724 173.046 174.700 0.117 0.000 0.992 13 T CA 1.060 63.218 62.100 0.097 0.000 4.077 13 T CB 0.284 69.243 68.868 0.152 0.000 2.303 13 T HN 0.099 8.364 8.240 0.042 0.000 0.398 14 L N -1.068 120.204 121.223 0.082 0.000 2.409 14 L HA 0.468 4.871 4.340 0.104 0.000 0.262 14 L C 0.527 177.310 176.870 -0.144 0.000 0.992 14 L CA -1.249 53.608 54.840 0.028 0.000 0.817 14 L CB 2.246 44.291 42.059 -0.022 0.000 1.350 14 L HN -0.167 8.091 8.230 0.047 0.000 0.411 15 I N 1.923 122.329 120.570 -0.273 0.000 2.208 15 I HA -0.436 2.569 4.170 -1.942 0.000 0.245 15 I C 0.916 176.636 176.117 -0.662 0.000 1.097 15 I CA 3.237 63.974 61.300 -0.938 0.000 1.363 15 I CB 0.313 37.852 38.000 -0.770 0.000 1.051 15 I HN 0.449 8.612 8.210 -0.079 0.000 0.413 16 E N -3.448 116.543 120.200 -0.349 0.000 2.478 16 E HA -0.257 3.928 4.350 -0.274 0.000 0.198 16 E C 1.766 178.239 176.600 -0.211 0.000 1.046 16 E CA 2.626 58.877 56.400 -0.248 0.000 0.870 16 E CB -0.988 28.620 29.700 -0.154 0.000 0.818 16 E HN 0.414 8.622 8.360 -0.253 0.000 0.527 17 D N 0.136 120.403 120.400 -0.222 0.000 2.277 17 D HA -0.028 4.545 4.640 -0.112 0.000 0.209 17 D C 1.386 177.585 176.300 -0.169 0.000 0.970 17 D CA 2.320 56.232 54.000 -0.146 0.000 0.874 17 D CB 0.504 41.255 40.800 -0.082 0.000 0.982 17 D HN 0.055 8.108 8.370 -0.264 0.159 0.504 18 V N -1.324 118.400 119.914 -0.316 0.000 3.354 18 V HA -0.034 4.013 4.120 -0.121 0.000 0.258 18 V C 0.966 176.877 176.094 -0.305 0.000 1.159 18 V CA 1.750 63.871 62.300 -0.299 0.000 1.125 18 V CB 0.477 32.032 31.823 -0.447 0.000 0.774 18 V HN -0.356 7.436 8.190 -0.485 0.107 0.464 19 L N -0.596 120.402 121.223 -0.376 0.000 2.253 19 L HA -0.021 4.180 4.340 -0.233 0.000 0.205 19 L C 1.540 178.316 176.870 -0.156 0.000 1.078 19 L CA 2.503 57.179 54.840 -0.273 0.000 0.805 19 L CB -0.891 40.970 42.059 -0.330 0.000 0.963 19 L HN 0.433 8.373 8.230 -0.435 0.028 0.459 20 R N -0.294 120.117 120.500 -0.149 0.000 2.133 20 R HA -0.278 4.009 4.340 -0.088 0.000 0.245 20 R C -0.065 176.202 176.300 -0.054 0.000 1.137 20 R CA 4.849 60.894 56.100 -0.092 0.000 0.947 20 R CB -2.789 27.462 30.300 -0.081 0.000 0.865 20 R HN -0.454 7.584 8.270 -0.185 0.121 0.437 21 P HA -0.052 4.373 4.420 0.008 0.000 0.214 21 P C 1.115 178.423 177.300 0.014 0.000 1.167 21 P CA 2.383 65.481 63.100 -0.004 0.000 0.882 21 P CB -0.359 31.343 31.700 0.002 0.000 0.777 22 L N -2.326 118.899 121.223 0.003 0.000 2.151 22 L HA -0.478 3.902 4.340 0.067 0.000 0.215 22 L C 2.709 179.590 176.870 0.019 0.000 1.084 22 L CA 3.122 57.979 54.840 0.028 0.000 0.764 22 L CB -0.255 41.814 42.059 0.017 0.000 0.891 22 L HN -0.727 7.490 8.230 -0.022 0.000 0.435 23 E N -2.165 118.026 120.200 -0.015 0.000 2.086 23 E HA -0.301 4.044 4.350 -0.009 0.000 0.190 23 E C 1.998 178.597 176.600 -0.001 0.000 0.975 23 E CA 2.890 59.279 56.400 -0.018 0.000 0.813 23 E CB 0.010 29.680 29.700 -0.050 0.000 0.768 23 E HN 0.644 8.850 8.360 -0.039 0.130 0.457 24 Q N -0.188 119.614 119.800 0.004 0.000 2.234 24 Q HA -0.273 4.070 4.340 0.006 0.000 0.206 24 Q C 2.201 178.232 176.000 0.051 0.000 0.980 24 Q CA 2.717 58.533 55.803 0.021 0.000 0.869 24 Q CB -0.872 27.882 28.738 0.026 0.000 0.912 24 Q HN -0.107 7.967 8.270 -0.005 0.193 0.436 25 A N -0.205 122.654 122.820 0.065 0.000 1.840 25 A HA -0.223 4.162 4.320 0.107 0.000 0.214 25 A C 1.540 179.172 177.584 0.081 0.000 1.198 25 A CA 2.463 54.554 52.037 0.091 0.000 0.608 25 A CB -0.524 18.541 19.000 0.108 0.000 0.839 25 A HN 0.132 8.291 8.150 0.056 0.025 0.443 26 L N 0.262 121.525 121.223 0.066 0.000 1.965 26 L HA -0.493 3.896 4.340 0.081 0.000 0.226 26 L C 1.919 178.843 176.870 0.090 0.000 1.083 26 L CA 3.428 58.311 54.840 0.070 0.000 0.790 26 L CB -0.525 41.562 42.059 0.048 0.000 0.898 26 L HN -0.698 7.566 8.230 0.056 0.000 0.439 27 E N -2.437 117.783 120.200 0.034 0.000 2.164 27 E HA -0.511 3.767 4.350 -0.121 0.000 0.206 27 E C 2.275 178.949 176.600 0.124 0.000 1.032 27 E CA 3.278 59.669 56.400 -0.015 0.000 0.832 27 E CB -0.650 29.006 29.700 -0.074 0.000 0.742 27 E HN -0.362 8.002 8.360 0.006 0.000 0.460 28 D N -0.455 120.020 120.400 0.124 0.000 2.097 28 D HA -0.234 4.519 4.640 0.188 0.000 0.195 28 D C 2.558 178.992 176.300 0.222 0.000 0.989 28 D CA 3.229 57.332 54.000 0.172 0.000 0.827 28 D CB -0.126 40.752 40.800 0.131 0.000 0.966 28 D HN -0.256 8.068 8.370 0.092 0.102 0.456 29 C N -1.318 118.081 119.300 0.165 0.000 2.432 29 C HA -0.431 4.121 4.460 0.154 0.000 0.277 29 C C 1.476 176.565 174.990 0.165 0.000 1.249 29 C CA 4.831 63.938 59.018 0.148 0.000 1.725 29 C CB 0.158 27.953 27.740 0.092 0.000 2.028 29 C HN 0.097 8.328 8.230 0.131 0.078 0.477 30 H N 0.747 119.848 119.070 0.052 0.000 2.400 30 H HA -0.350 4.220 4.556 0.024 0.000 0.295 30 H C 0.755 176.089 175.328 0.009 0.000 1.118 30 H CA 2.340 58.404 56.048 0.027 0.000 1.256 30 H CB -0.261 29.512 29.762 0.019 0.000 1.365 30 H HN 0.556 8.861 8.280 0.263 0.133 0.502 31 G N -3.111 105.744 108.800 0.091 0.000 3.949 31 G HA2 0.065 3.843 3.960 -0.304 0.000 0.295 31 G HA3 0.065 4.037 3.960 0.020 0.000 0.295 31 G C -1.166 173.589 174.900 -0.242 0.000 1.286 31 G CA -0.487 44.551 45.100 -0.103 0.000 1.171 31 G HN -0.548 7.791 8.290 0.287 0.123 0.586 32 H N -1.226 117.821 119.070 -0.039 0.000 2.193 32 H HA 0.083 4.618 4.556 -0.035 0.000 0.123 32 H C -0.035 175.269 175.328 -0.039 0.000 1.221 32 H CA 0.853 56.883 56.048 -0.031 0.000 1.095 32 H CB 1.698 31.452 29.762 -0.014 0.000 0.602 32 H HN 0.234 8.389 8.280 -0.008 0.120 0.235 33 T N 3.745 118.367 114.554 0.114 0.000 2.856 33 T HA -0.053 4.319 4.350 0.037 0.000 0.306 33 T C -0.584 174.121 174.700 0.008 0.000 1.062 33 T CA 1.264 63.390 62.100 0.045 0.000 1.083 33 T CB 0.925 69.815 68.868 0.037 0.000 0.984 33 T HN 0.038 8.261 8.240 0.147 0.104 0.542 34 K N 1.949 122.349 120.400 -0.000 0.000 2.494 34 K HA -0.245 4.060 4.320 -0.024 0.000 0.273 34 K C 1.576 178.168 176.600 -0.014 0.000 0.970 34 K CA 1.048 57.328 56.287 -0.013 0.000 0.963 34 K CB 0.380 32.875 32.500 -0.008 0.000 0.913 34 K HN 0.144 8.396 8.250 0.003 0.000 0.502 35 K N 3.211 123.595 120.400 -0.026 0.000 2.288 35 K HA -0.235 4.072 4.320 -0.022 0.000 0.201 35 K C 1.828 178.429 176.600 0.003 0.000 1.048 35 K CA 2.918 59.193 56.287 -0.020 0.000 0.956 35 K CB -0.528 31.953 32.500 -0.033 0.000 0.746 35 K HN 0.557 8.789 8.250 -0.031 0.000 0.461 36 Q N -0.235 119.566 119.800 0.002 0.000 2.062 36 Q HA -0.150 4.197 4.340 0.012 0.000 0.196 36 Q C 2.251 178.260 176.000 0.015 0.000 0.967 36 Q CA 3.373 59.182 55.803 0.009 0.000 0.832 36 Q CB -0.437 28.304 28.738 0.005 0.000 0.899 36 Q HN 0.204 8.449 8.270 -0.004 0.023 0.442 37 V N 1.053 120.974 119.914 0.012 0.000 2.343 37 V HA -0.438 3.692 4.120 0.016 0.000 0.247 37 V C 1.965 178.075 176.094 0.026 0.000 1.051 37 V CA 3.766 66.075 62.300 0.016 0.000 1.036 37 V CB -0.365 31.463 31.823 0.008 0.000 0.654 37 V HN -0.121 8.073 8.190 0.006 0.000 0.451 38 C N -1.176 118.143 119.300 0.031 0.000 2.446 38 C HA -0.379 4.112 4.460 0.052 0.000 0.277 38 C C 1.413 176.435 174.990 0.053 0.000 1.275 38 C CA 3.702 62.750 59.018 0.049 0.000 1.727 38 C CB -1.429 26.349 27.740 0.062 0.000 2.010 38 C HN 0.289 8.424 8.230 0.022 0.109 0.486 39 D N 1.219 121.645 120.400 0.044 0.000 2.123 39 D HA -0.276 4.394 4.640 0.051 0.000 0.196 39 D C 1.949 178.275 176.300 0.044 0.000 0.992 39 D CA 3.254 57.280 54.000 0.043 0.000 0.833 39 D CB -0.146 40.673 40.800 0.033 0.000 0.954 39 D HN -0.214 7.983 8.370 0.034 0.193 0.455 40 D N -0.182 120.242 120.400 0.040 0.000 2.087 40 D HA -0.273 4.393 4.640 0.043 0.000 0.192 40 D C 2.496 178.830 176.300 0.058 0.000 0.993 40 D CA 3.253 57.279 54.000 0.043 0.000 0.828 40 D CB 0.096 40.917 40.800 0.035 0.000 0.968 40 D HN -0.217 7.989 8.370 0.034 0.185 0.448 41 I N -0.441 120.164 120.570 0.058 0.000 2.069 41 I HA -0.671 3.549 4.170 0.083 0.000 0.237 41 I C 2.174 178.340 176.117 0.081 0.000 1.053 41 I CA 4.405 65.749 61.300 0.073 0.000 1.311 41 I CB -0.003 38.036 38.000 0.065 0.000 1.030 41 I HN -0.273 7.966 8.210 0.049 0.000 0.398 42 S N -0.151 115.589 115.700 0.066 0.000 2.380 42 S HA -0.529 3.972 4.470 0.052 0.000 0.229 42 S C 1.720 176.354 174.600 0.057 0.000 1.050 42 S CA 4.063 62.296 58.200 0.056 0.000 1.100 42 S CB -0.569 62.660 63.200 0.049 0.000 0.984 42 S HN 0.168 8.516 8.310 0.063 0.000 0.434 43 R N -0.052 120.482 120.500 0.057 0.000 2.140 43 R HA -0.419 3.949 4.340 0.046 0.000 0.250 43 R C 2.404 178.753 176.300 0.082 0.000 1.150 43 R CA 3.362 59.497 56.100 0.059 0.000 0.966 43 R CB -0.160 30.174 30.300 0.056 0.000 0.869 43 R HN -0.006 8.296 8.270 0.055 0.000 0.445 44 R N -2.179 118.389 120.500 0.113 0.000 2.081 44 R HA -0.251 4.207 4.340 0.196 0.000 0.235 44 R C 2.432 178.836 176.300 0.174 0.000 1.131 44 R CA 2.495 58.707 56.100 0.186 0.000 0.960 44 R CB -0.530 29.905 30.300 0.225 0.000 0.856 44 R HN -0.131 8.099 8.270 0.103 0.102 0.436 45 L N -0.550 120.740 121.223 0.112 0.000 1.970 45 L HA -0.411 3.952 4.340 0.038 0.000 0.212 45 L C 1.791 178.646 176.870 -0.025 0.000 1.071 45 L CA 3.091 57.953 54.840 0.037 0.000 0.751 45 L CB -1.103 40.971 42.059 0.025 0.000 0.889 45 L HN 0.097 8.288 8.230 0.104 0.102 0.432 46 A N -1.580 121.239 122.820 -0.002 0.000 1.940 46 A HA -0.429 3.871 4.320 -0.034 0.000 0.221 46 A C 2.019 179.586 177.584 -0.029 0.000 1.190 46 A CA 3.327 55.355 52.037 -0.016 0.000 0.647 46 A CB -1.088 17.916 19.000 0.006 0.000 0.821 46 A HN -0.142 8.020 8.150 0.020 0.000 0.457 47 L N -1.426 119.796 121.223 -0.003 0.000 1.988 47 L HA -0.300 4.040 4.340 0.000 0.000 0.207 47 L C 1.622 178.391 176.870 -0.169 0.000 1.071 47 L CA 2.498 57.332 54.840 -0.011 0.000 0.744 47 L CB -0.167 41.955 42.059 0.105 0.000 0.893 47 L HN -0.913 7.245 8.230 0.040 0.095 0.433 48 L N -0.555 120.459 121.223 -0.347 0.000 1.991 48 L HA -0.482 2.992 4.340 -1.444 0.000 0.221 48 L C 1.410 178.076 176.870 -0.340 0.000 1.079 48 L CA 3.642 58.007 54.840 -0.792 0.000 0.778 48 L CB -0.712 40.829 42.059 -0.863 0.000 0.893 48 L HN 0.207 8.281 8.230 -0.177 0.049 0.437 49 R N -1.611 118.765 120.500 -0.207 0.000 2.080 49 R HA -0.499 3.752 4.340 -0.148 0.000 0.236 49 R C 1.841 178.118 176.300 -0.038 0.000 1.137 49 R CA 3.830 59.855 56.100 -0.125 0.000 0.943 49 R CB -0.304 29.917 30.300 -0.133 0.000 0.846 49 R HN 0.300 8.453 8.270 -0.196 0.000 0.431 50 E N -1.047 119.124 120.200 -0.049 0.000 2.049 50 E HA -0.392 3.955 4.350 -0.006 0.000 0.198 50 E C 2.813 179.416 176.600 0.003 0.000 1.007 50 E CA 3.046 59.437 56.400 -0.015 0.000 0.809 50 E CB -0.728 28.965 29.700 -0.011 0.000 0.749 50 E HN -0.078 8.193 8.360 -0.067 0.049 0.450 51 Q N -0.848 118.935 119.800 -0.029 0.000 2.124 51 Q HA -0.280 4.065 4.340 0.008 0.000 0.202 51 Q C 2.483 178.489 176.000 0.010 0.000 0.977 51 Q CA 3.003 58.795 55.803 -0.018 0.000 0.850 51 Q CB 0.296 29.005 28.738 -0.049 0.000 0.901 51 Q HN 0.599 8.695 8.270 -0.079 0.126 0.429 52 W N 1.118 122.305 121.300 -0.189 0.000 2.381 52 W HA -0.408 4.172 4.660 -0.133 0.000 0.321 52 W C 2.269 178.730 176.519 -0.096 0.000 1.196 52 W CA 3.485 60.736 57.345 -0.156 0.000 1.304 52 W CB -0.340 28.997 29.460 -0.206 0.000 1.166 52 W HN 0.448 8.454 8.180 0.072 0.217 0.473 53 A N -1.647 121.343 122.820 0.284 0.000 1.851 53 A HA -0.364 4.091 4.320 0.225 0.000 0.216 53 A C 2.000 179.638 177.584 0.090 0.000 1.195 53 A CA 2.584 54.719 52.037 0.163 0.000 0.622 53 A CB -0.815 18.222 19.000 0.063 0.000 0.831 53 A HN 0.519 8.676 8.150 0.211 0.119 0.444 54 G N -2.701 106.133 108.800 0.056 0.000 2.597 54 G HA2 -0.335 3.640 3.960 0.026 0.000 0.222 54 G HA3 -0.335 3.694 3.960 0.024 -0.054 0.222 54 G C 0.636 175.549 174.900 0.022 0.000 1.135 54 G CA 0.858 45.976 45.100 0.031 0.000 0.759 54 G HN 0.254 8.458 8.290 0.052 0.118 0.595 55 G N -1.757 107.051 108.800 0.013 0.000 2.143 55 G HA2 -0.274 3.728 3.960 -0.040 0.000 0.175 55 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.175 55 G C 0.101 174.983 174.900 -0.030 0.000 1.004 55 G CA -0.462 44.628 45.100 -0.017 0.000 0.671 55 G HN -0.624 7.587 8.290 0.020 0.091 0.512 56 K N -1.199 119.189 120.400 -0.020 0.000 2.418 56 K HA 0.033 4.354 4.320 0.002 0.000 0.195 56 K C 0.180 176.768 176.600 -0.020 0.000 1.035 56 K CA 0.502 56.787 56.287 -0.003 0.000 1.003 56 K CB 0.527 33.042 32.500 0.025 0.000 0.793 56 K HN -0.017 8.226 8.250 -0.011 0.000 0.494 57 L N -1.605 119.563 121.223 -0.092 0.000 2.379 57 L HA 0.291 4.741 4.340 -0.063 -0.148 0.269 57 L C -0.176 176.580 176.870 -0.190 0.000 1.084 57 L CA -0.627 54.118 54.840 -0.159 0.000 0.802 57 L CB 1.404 43.263 42.059 -0.333 0.000 1.175 57 L HN -0.888 7.223 8.230 -0.119 0.048 0.448 58 S N 0.585 116.177 115.700 -0.181 0.000 2.617 58 S HA 0.137 4.541 4.470 -0.110 0.000 0.269 58 S C 0.635 175.087 174.600 -0.248 0.000 1.292 58 S CA -1.263 56.840 58.200 -0.162 0.000 1.010 58 S CB 1.054 64.199 63.200 -0.092 0.000 0.944 58 S HN 0.268 8.751 8.310 -0.166 -0.273 0.536 59 I N 1.741 122.209 120.570 -0.170 0.000 2.226 59 I HA -0.202 3.848 4.170 -0.199 0.000 0.245 59 I C -0.472 175.538 176.117 -0.179 0.000 1.100 59 I CA 5.396 66.598 61.300 -0.162 0.000 1.374 59 I CB -2.038 35.910 38.000 -0.087 0.000 1.057 59 I HN 0.489 8.632 8.210 -0.111 0.000 0.413 60 P HA -0.035 4.313 4.420 -0.119 0.000 0.241 60 P C 0.414 177.517 177.300 -0.328 0.000 1.191 60 P CA 1.848 64.847 63.100 -0.169 0.000 0.771 60 P CB -0.820 30.838 31.700 -0.069 0.000 0.929 61 V N -2.878 116.769 119.914 -0.444 0.000 3.354 61 V HA -0.174 3.600 4.120 -0.577 0.000 0.258 61 V C 0.668 176.553 176.094 -0.348 0.000 1.159 61 V CA 1.640 63.644 62.300 -0.494 0.000 1.125 61 V CB 0.258 31.792 31.823 -0.482 0.000 0.774 61 V HN -0.436 7.380 8.190 -0.380 0.145 0.464 62 K N 0.352 120.509 120.400 -0.405 0.000 2.121 62 K HA -0.071 3.883 4.320 -0.609 0.000 0.203 62 K C 1.580 178.136 176.600 -0.074 0.000 1.041 62 K CA 2.709 58.722 56.287 -0.457 0.000 0.969 62 K CB -0.002 32.063 32.500 -0.723 0.000 0.799 62 K HN -0.476 7.398 8.250 -0.368 0.155 0.456 63 K N -0.754 119.602 120.400 -0.072 0.000 2.211 63 K HA -0.285 4.060 4.320 0.042 0.000 0.204 63 K C 2.728 179.334 176.600 0.011 0.000 1.047 63 K CA 3.584 59.869 56.287 -0.003 0.000 0.935 63 K CB -0.223 32.265 32.500 -0.020 0.000 0.728 63 K HN -0.357 7.817 8.250 -0.127 0.000 0.452 64 R N -1.988 118.501 120.500 -0.019 0.000 2.075 64 R HA -0.215 4.136 4.340 0.019 0.000 0.226 64 R C 2.063 178.405 176.300 0.070 0.000 1.114 64 R CA 3.000 59.107 56.100 0.013 0.000 0.972 64 R CB -0.168 30.123 30.300 -0.015 0.000 0.869 64 R HN -0.672 7.533 8.270 -0.077 0.019 0.437 65 M N 0.111 119.773 119.600 0.103 0.000 2.065 65 M HA -0.415 4.190 4.480 0.208 0.000 0.259 65 M C 1.789 178.203 176.300 0.190 0.000 1.071 65 M CA 2.150 57.575 55.300 0.208 0.000 1.109 65 M CB -0.920 31.887 32.600 0.346 0.000 1.313 65 M HN -0.755 7.478 8.290 0.050 0.087 0.408 66 A N -1.260 121.678 122.820 0.196 0.000 1.954 66 A HA -0.431 3.968 4.320 0.132 0.000 0.222 66 A C 1.497 179.124 177.584 0.070 0.000 1.199 66 A CA 3.582 55.698 52.037 0.131 0.000 0.657 66 A CB -1.162 17.908 19.000 0.117 0.000 0.823 66 A HN 0.065 8.355 8.150 0.234 0.000 0.463 67 L N -1.875 119.385 121.223 0.062 0.000 1.944 67 L HA -0.467 3.875 4.340 0.004 0.000 0.218 67 L C 2.120 179.012 176.870 0.036 0.000 1.075 67 L CA 2.859 57.717 54.840 0.032 0.000 0.767 67 L CB -1.129 40.949 42.059 0.033 0.000 0.890 67 L HN -0.858 7.322 8.230 0.072 0.094 0.434 68 L N -1.372 119.897 121.223 0.077 0.000 2.051 68 L HA -0.428 3.959 4.340 0.079 0.000 0.214 68 L C 1.904 178.818 176.870 0.073 0.000 1.076 68 L CA 3.159 58.055 54.840 0.094 0.000 0.758 68 L CB -0.369 41.779 42.059 0.148 0.000 0.890 68 L HN -0.715 7.572 8.230 0.096 0.000 0.433 69 V N 0.552 120.513 119.914 0.079 0.000 2.223 69 V HA -0.622 3.544 4.120 0.076 0.000 0.244 69 V C 1.937 178.027 176.094 -0.005 0.000 1.045 69 V CA 5.017 67.350 62.300 0.055 0.000 1.000 69 V CB -0.379 31.481 31.823 0.062 0.000 0.635 69 V HN 0.060 8.235 8.190 0.101 0.076 0.445 70 Q N -2.556 117.225 119.800 -0.032 0.000 2.182 70 Q HA -0.519 3.757 4.340 -0.107 0.000 0.213 70 Q C 2.771 178.677 176.000 -0.155 0.000 1.000 70 Q CA 3.251 58.991 55.803 -0.105 0.000 0.889 70 Q CB -0.849 27.818 28.738 -0.118 0.000 0.932 70 Q HN 0.742 8.886 8.270 -0.008 0.122 0.415 71 E N -0.958 119.176 120.200 -0.110 0.000 2.028 71 E HA -0.283 3.968 4.350 -0.165 0.000 0.191 71 E C 2.520 178.996 176.600 -0.206 0.000 0.988 71 E CA 2.400 58.718 56.400 -0.136 0.000 0.799 71 E CB -0.327 29.331 29.700 -0.071 0.000 0.755 71 E HN -0.148 8.088 8.360 -0.059 0.089 0.447 72 L N -0.204 120.950 121.223 -0.115 0.000 2.189 72 L HA -0.364 3.814 4.340 -0.269 0.000 0.214 72 L C 2.496 179.253 176.870 -0.189 0.000 1.097 72 L CA 2.862 57.635 54.840 -0.113 0.000 0.764 72 L CB -0.079 42.059 42.059 0.132 0.000 0.900 72 L HN 0.017 8.174 8.230 -0.028 0.056 0.436 73 L N -3.254 117.887 121.223 -0.136 0.000 2.044 73 L HA -0.343 3.977 4.340 -0.034 0.000 0.205 73 L C 1.657 178.339 176.870 -0.313 0.000 1.075 73 L CA 2.754 57.524 54.840 -0.116 0.000 0.747 73 L CB -0.179 41.839 42.059 -0.068 0.000 0.903 73 L HN -0.027 7.999 8.230 -0.113 0.136 0.435 74 H N -4.739 114.018 119.070 -0.523 0.000 2.556 74 H HA -0.077 3.975 4.556 -0.839 0.000 0.268 74 H C -0.256 174.494 175.328 -0.962 0.000 0.996 74 H CA 0.695 56.314 56.048 -0.714 0.000 1.157 74 H CB 0.500 30.034 29.762 -0.381 0.000 1.355 74 H HN -0.528 7.562 8.280 -0.174 0.085 0.597 75 H N -8.184 110.517 119.070 -0.616 0.000 3.636 75 H HA -0.267 2.863 4.556 -2.520 -0.086 0.179 75 H C -0.301 174.058 175.328 -1.616 0.000 0.968 75 H CA 0.860 56.040 56.048 -1.447 0.000 1.220 75 H CB -3.033 26.349 29.762 -0.635 0.000 1.023 75 H HN -0.108 7.629 8.280 -0.676 0.137 0.366 76 Q N 0.308 119.695 119.800 -0.689 0.000 3.025 76 Q HA -0.251 3.907 4.340 -0.304 0.000 0.251 76 Q C 0.500 176.346 176.000 -0.257 0.000 1.348 76 Q CA 0.216 55.798 55.803 -0.369 0.000 0.906 76 Q CB -2.182 26.460 28.738 -0.160 0.000 1.764 76 Q HN 0.059 7.966 8.270 -0.487 0.071 0.535 77 W N 1.935 123.286 121.300 0.086 0.000 2.358 77 W HA -0.434 4.267 4.660 0.067 0.000 0.303 77 W C 1.746 178.302 176.519 0.062 0.000 1.208 77 W CA 3.471 60.857 57.345 0.068 0.000 1.274 77 W CB -0.707 28.787 29.460 0.057 0.000 1.138 77 W HN 0.896 8.432 8.180 -0.994 0.048 0.515 78 D N -1.269 119.279 120.400 0.247 0.000 2.149 78 D HA -0.408 4.338 4.640 0.176 0.000 0.194 78 D C 1.856 178.225 176.300 0.114 0.000 1.001 78 D CA 3.908 58.005 54.000 0.161 0.000 0.849 78 D CB -0.416 40.453 40.800 0.117 0.000 0.939 78 D HN 0.353 8.874 8.370 0.251 0.000 0.449 79 A N -0.853 122.013 122.820 0.077 0.000 1.854 79 A HA -0.154 4.198 4.320 0.054 0.000 0.214 79 A C 1.692 179.328 177.584 0.086 0.000 1.192 79 A CA 2.610 54.679 52.037 0.055 0.000 0.611 79 A CB -0.652 18.353 19.000 0.010 0.000 0.832 79 A HN -0.813 7.260 8.150 0.049 0.107 0.442 80 A N -0.383 122.499 122.820 0.102 0.000 1.896 80 A HA -0.526 3.864 4.320 0.115 0.000 0.220 80 A C 1.573 179.272 177.584 0.191 0.000 1.206 80 A CA 3.515 55.637 52.037 0.141 0.000 0.647 80 A CB -1.003 18.105 19.000 0.181 0.000 0.828 80 A HN 0.319 8.359 8.150 0.082 0.160 0.455 81 D N -2.024 118.501 120.400 0.209 0.000 2.149 81 D HA -0.274 4.627 4.640 0.436 0.000 0.198 81 D C 2.049 178.465 176.300 0.193 0.000 0.990 81 D CA 2.862 57.032 54.000 0.284 0.000 0.839 81 D CB -0.156 40.778 40.800 0.225 0.000 0.948 81 D HN 0.061 8.551 8.370 0.200 0.000 0.460 82 D N 0.213 120.685 120.400 0.122 0.000 2.108 82 D HA -0.288 4.380 4.640 0.046 0.000 0.190 82 D C 2.513 178.845 176.300 0.053 0.000 0.995 82 D CA 3.238 57.277 54.000 0.065 0.000 0.834 82 D CB -0.078 40.754 40.800 0.053 0.000 0.967 82 D HN -0.735 7.600 8.370 0.121 0.108 0.446 83 I N -1.028 119.588 120.570 0.077 0.000 2.208 83 I HA -0.518 3.681 4.170 0.048 0.000 0.245 83 I C 1.765 177.938 176.117 0.093 0.000 1.097 83 I CA 4.101 65.446 61.300 0.074 0.000 1.363 83 I CB -0.094 37.954 38.000 0.080 0.000 1.051 83 I HN 0.042 8.303 8.210 0.085 0.000 0.413 84 H N 0.788 119.887 119.070 0.050 0.000 2.387 84 H HA -0.492 4.090 4.556 0.044 0.000 0.299 84 H C 2.107 177.447 175.328 0.020 0.000 1.099 84 H CA 4.039 60.110 56.048 0.039 0.000 1.315 84 H CB 0.286 30.074 29.762 0.043 0.000 1.380 84 H HN 0.476 8.719 8.280 0.239 0.181 0.513 85 R N -0.941 119.366 120.500 -0.322 0.000 2.062 85 R HA -0.345 3.635 4.340 -0.599 0.000 0.231 85 R C 2.428 178.626 176.300 -0.170 0.000 1.136 85 R CA 2.491 58.386 56.100 -0.342 0.000 0.948 85 R CB -0.595 29.606 30.300 -0.166 0.000 0.845 85 R HN 0.489 8.480 8.270 -0.102 0.218 0.430 86 S N -0.035 115.622 115.700 -0.073 0.000 2.387 86 S HA -0.313 4.139 4.470 -0.030 0.000 0.230 86 S C 2.351 176.953 174.600 0.004 0.000 1.035 86 S CA 3.109 61.296 58.200 -0.022 0.000 1.014 86 S CB -0.367 62.840 63.200 0.011 0.000 0.836 86 S HN -0.183 8.099 8.310 -0.047 0.000 0.466 87 L N 1.121 122.349 121.223 0.008 0.000 2.072 87 L HA -0.154 4.284 4.340 0.163 0.000 0.205 87 L C 1.353 178.232 176.870 0.015 0.000 1.079 87 L CA 2.120 57.001 54.840 0.069 0.000 0.752 87 L CB 0.076 42.185 42.059 0.083 0.000 0.906 87 L HN -0.431 7.687 8.230 -0.014 0.104 0.436 88 M N -3.314 116.229 119.600 -0.095 0.000 2.632 88 M HA -0.249 4.183 4.480 -0.079 0.000 0.256 88 M C 1.057 177.304 176.300 -0.089 0.000 1.080 88 M CA 2.021 57.249 55.300 -0.119 0.000 1.084 88 M CB -0.022 32.432 32.600 -0.243 0.000 1.439 88 M HN -0.463 7.626 8.290 -0.176 0.095 0.509 89 V N -0.267 119.603 119.914 -0.073 0.000 2.256 89 V HA -0.308 3.771 4.120 -0.069 0.000 0.240 89 V C 1.421 177.468 176.094 -0.079 0.000 1.036 89 V CA 3.060 65.320 62.300 -0.067 0.000 1.008 89 V CB 0.250 32.041 31.823 -0.054 0.000 0.648 89 V HN -0.276 7.680 8.190 -0.061 0.198 0.453 90 D N -1.966 118.376 120.400 -0.098 0.000 2.584 90 D HA 0.093 4.628 4.640 -0.175 0.000 0.254 90 D C 1.107 177.260 176.300 -0.245 0.000 1.085 90 D CA 2.399 56.268 54.000 -0.219 0.000 0.971 90 D CB 1.064 41.643 40.800 -0.368 0.000 1.103 90 D HN -0.785 7.552 8.370 -0.055 0.000 0.453 91 H N 1.258 120.313 119.070 -0.024 0.000 3.268 91 H HA 0.050 4.600 4.556 -0.011 0.000 0.213 91 H C 0.070 175.378 175.328 -0.033 0.000 1.858 91 H CA -0.117 55.922 56.048 -0.016 0.000 1.386 91 H CB -2.331 27.432 29.762 0.001 0.000 1.734 91 H HN 0.221 8.464 8.280 -0.062 0.000 0.612 92 V N 3.252 123.170 119.914 0.007 0.000 2.446 92 V HA -0.235 3.862 4.120 -0.040 0.000 0.244 92 V C 1.100 177.173 176.094 -0.034 0.000 1.039 92 V CA 2.701 64.984 62.300 -0.029 0.000 1.045 92 V CB 0.759 32.554 31.823 -0.048 0.000 0.681 92 V HN 0.267 8.374 8.190 -0.034 0.063 0.459 93 T N 0.266 114.815 114.554 -0.008 0.000 2.770 93 T HA -0.298 4.042 4.350 -0.017 0.000 0.263 93 T C 1.064 175.788 174.700 0.039 0.000 1.039 93 T CA 4.001 66.103 62.100 0.004 0.000 1.142 93 T CB -0.162 68.714 68.868 0.013 0.000 0.868 93 T HN 0.106 8.342 8.240 -0.007 0.000 0.435 94 E N -1.253 119.002 120.200 0.092 0.000 2.048 94 E HA -0.316 4.140 4.350 0.176 0.000 0.202 94 E C 2.132 178.881 176.600 0.248 0.000 1.021 94 E CA 2.816 59.322 56.400 0.176 0.000 0.825 94 E CB 0.150 29.971 29.700 0.203 0.000 0.756 94 E HN 0.152 8.567 8.360 0.092 0.000 0.454 95 V N -6.083 113.866 119.914 0.059 0.000 2.490 95 V HA -0.323 3.783 4.120 -0.022 0.000 0.250 95 V C 0.502 175.986 176.094 -1.017 0.000 1.061 95 V CA 2.165 64.216 62.300 -0.415 0.000 1.064 95 V CB -0.052 31.541 31.823 -0.384 0.000 0.670 95 V HN -0.815 7.407 8.190 0.054 0.000 0.461 96 S N -0.369 115.091 115.700 -0.400 0.000 2.589 96 S HA -0.387 3.870 4.470 -0.355 0.000 0.256 96 S C 0.216 174.704 174.600 -0.187 0.000 1.383 96 S CA 1.775 59.801 58.200 -0.289 0.000 0.983 96 S CB 0.497 63.637 63.200 -0.101 0.000 0.908 96 S HN -0.573 7.510 8.310 -0.193 0.111 0.572 97 Q N -2.809 116.965 119.800 -0.042 0.000 2.324 97 Q HA -0.178 4.215 4.340 0.088 0.000 0.200 97 Q C -0.711 175.454 176.000 0.274 0.000 0.645 97 Q CA 2.208 58.087 55.803 0.126 0.000 1.377 97 Q CB -0.155 28.707 28.738 0.206 0.000 1.486 97 Q HN 0.752 8.987 8.270 -0.058 0.000 0.796 98 W N -8.079 113.252 121.300 0.051 0.000 3.418 98 W HA 0.116 4.803 4.660 0.045 0.000 0.152 98 W C -0.927 175.624 176.519 0.054 0.000 0.796 98 W CA 0.470 57.847 57.345 0.053 0.000 1.358 98 W CB -0.017 29.482 29.460 0.065 0.000 0.546 98 W HN -0.773 7.179 8.180 -0.255 0.076 0.897 99 M N 3.823 122.862 119.600 -0.935 0.000 2.147 99 M HA -0.511 3.341 4.480 -1.047 0.000 0.253 99 M C 0.864 177.005 176.300 -0.266 0.000 1.075 99 M CA 3.163 57.964 55.300 -0.831 0.000 1.085 99 M CB -1.055 31.073 32.600 -0.786 0.000 1.305 99 M HN 0.433 7.586 8.290 -1.715 0.108 0.409 100 V N -5.117 114.694 119.914 -0.172 0.000 2.277 100 V HA -0.501 3.576 4.120 -0.072 0.000 0.255 100 V C 2.046 178.122 176.094 -0.031 0.000 1.074 100 V CA 3.111 65.368 62.300 -0.071 0.000 1.058 100 V CB -1.531 30.271 31.823 -0.035 0.000 0.656 100 V HN -0.363 7.715 8.190 -0.202 -0.009 0.449 101 G N -1.125 107.692 108.800 0.027 0.000 2.459 101 G HA2 -0.320 3.671 3.960 0.051 0.000 0.217 101 G HA3 -0.320 3.729 3.960 0.128 -0.012 0.217 101 G C 1.416 176.350 174.900 0.057 0.000 1.183 101 G CA 2.376 47.519 45.100 0.071 0.000 0.776 101 G HN 0.436 8.650 8.290 0.050 0.106 0.552 102 V N 3.618 123.581 119.914 0.082 0.000 2.255 102 V HA -0.616 3.565 4.120 0.102 0.000 0.247 102 V C 1.696 177.751 176.094 -0.065 0.000 1.051 102 V CA 4.318 66.654 62.300 0.061 0.000 1.018 102 V CB -0.522 31.383 31.823 0.137 0.000 0.641 102 V HN -0.809 7.390 8.190 0.125 0.067 0.445 103 K N -0.796 119.496 120.400 -0.180 0.000 2.107 103 K HA -0.498 3.529 4.320 -0.488 0.000 0.211 103 K C 2.173 178.698 176.600 -0.125 0.000 1.049 103 K CA 3.676 59.799 56.287 -0.273 0.000 0.927 103 K CB -0.176 32.190 32.500 -0.224 0.000 0.714 103 K HN 0.370 8.403 8.250 -0.182 0.107 0.452 104 R N -1.938 118.524 120.500 -0.063 0.000 2.057 104 R HA -0.212 4.102 4.340 -0.043 0.000 0.229 104 R C 1.927 178.209 176.300 -0.029 0.000 1.136 104 R CA 2.300 58.379 56.100 -0.036 0.000 0.952 104 R CB -0.542 29.750 30.300 -0.013 0.000 0.848 104 R HN -0.684 7.455 8.270 -0.049 0.102 0.430 105 L N 0.497 121.719 121.223 -0.002 0.000 1.991 105 L HA -0.434 3.915 4.340 0.016 0.000 0.221 105 L C 1.785 178.657 176.870 0.005 0.000 1.079 105 L CA 3.977 58.829 54.840 0.019 0.000 0.778 105 L CB -0.145 41.951 42.059 0.061 0.000 0.893 105 L HN 0.060 8.238 8.230 0.009 0.058 0.437 106 I N -2.297 118.285 120.570 0.020 0.000 2.065 106 I HA -0.781 3.489 4.170 0.165 0.000 0.236 106 I C 1.395 177.470 176.117 -0.069 0.000 1.028 106 I CA 4.323 65.656 61.300 0.056 0.000 1.299 106 I CB -0.758 37.276 38.000 0.057 0.000 1.015 106 I HN 0.149 8.364 8.210 0.008 0.000 0.396 107 A N -1.712 121.057 122.820 -0.084 0.000 1.896 107 A HA -0.511 3.713 4.320 -0.160 0.000 0.220 107 A C 2.083 179.540 177.584 -0.213 0.000 1.206 107 A CA 3.451 55.404 52.037 -0.139 0.000 0.647 107 A CB -1.210 17.739 19.000 -0.086 0.000 0.828 107 A HN -0.590 7.525 8.150 -0.058 0.000 0.455 108 E N -1.699 118.412 120.200 -0.147 0.000 2.013 108 E HA -0.475 3.788 4.350 -0.145 0.000 0.202 108 E C 2.927 179.377 176.600 -0.249 0.000 1.018 108 E CA 2.713 59.023 56.400 -0.150 0.000 0.834 108 E CB -0.806 28.852 29.700 -0.069 0.000 0.770 108 E HN 0.117 8.368 8.360 -0.095 0.053 0.459 109 K N -1.712 118.557 120.400 -0.218 0.000 2.077 109 K HA -0.425 3.798 4.320 -0.162 0.000 0.213 109 K C 2.467 178.546 176.600 -0.867 0.000 1.051 109 K CA 2.871 58.986 56.287 -0.286 0.000 0.929 109 K CB -0.628 31.892 32.500 0.035 0.000 0.715 109 K HN 0.384 8.460 8.250 -0.113 0.106 0.451 110 K N -0.537 119.105 120.400 -1.263 0.000 2.001 110 K HA -0.453 1.652 4.320 -3.691 0.000 0.214 110 K C 2.155 178.216 176.600 -0.897 0.000 1.050 110 K CA 3.569 58.743 56.287 -1.856 0.000 0.934 110 K CB -0.235 31.510 32.500 -1.258 0.000 0.718 110 K HN 0.356 7.949 8.250 -0.811 0.171 0.443 111 S N -0.507 114.875 115.700 -0.530 0.000 2.368 111 S HA -0.382 4.124 4.470 -0.279 -0.204 0.226 111 S C 1.428 175.848 174.600 -0.300 0.000 1.044 111 S CA 3.137 61.143 58.200 -0.323 0.000 1.062 111 S CB -0.016 63.049 63.200 -0.225 0.000 0.931 111 S HN 0.028 7.941 8.310 -0.469 0.116 0.440 112 L N -1.547 119.481 121.223 -0.325 0.000 2.010 112 L HA -0.437 3.705 4.340 -0.330 0.000 0.219 112 L C 2.133 178.866 176.870 -0.228 0.000 1.077 112 L CA 2.840 57.497 54.840 -0.304 0.000 0.773 112 L CB -0.011 41.868 42.059 -0.301 0.000 0.892 112 L HN -0.180 7.846 8.230 -0.340 0.000 0.436 113 S N -3.170 112.394 115.700 -0.227 0.000 2.389 113 S HA -0.401 4.038 4.470 -0.051 0.000 0.229 113 S C 1.033 175.582 174.600 -0.085 0.000 1.048 113 S CA 2.926 61.073 58.200 -0.088 0.000 1.117 113 S CB 0.437 63.684 63.200 0.078 0.000 1.020 113 S HN -0.369 7.653 8.310 -0.361 0.072 0.430 114 G N -1.283 107.450 108.800 -0.111 0.000 4.371 114 G HA2 0.073 3.985 3.960 -0.079 0.000 0.160 114 G HA3 0.073 4.009 3.960 -0.039 0.000 0.160 114 G C -2.888 171.963 174.900 -0.083 0.000 1.271 114 G CA 0.424 45.479 45.100 -0.075 0.000 0.982 114 G HN -0.438 7.746 8.290 -0.176 0.000 0.318 115 P HA 0.308 4.699 4.420 -0.049 0.000 0.276 115 P C -2.200 175.027 177.300 -0.121 0.000 1.244 115 P CA -0.432 62.632 63.100 -0.059 0.000 0.801 115 P CB 1.049 32.746 31.700 -0.004 0.000 1.006 116 S N 0.289 115.934 115.700 -0.091 0.000 2.549 116 S HA 0.194 4.566 4.470 -0.164 0.000 0.280 116 S C -1.145 173.417 174.600 -0.064 0.000 1.109 116 S CA -0.912 57.222 58.200 -0.109 0.000 0.905 116 S CB 0.934 64.074 63.200 -0.100 0.000 1.081 116 S HN -0.048 8.227 8.310 -0.058 0.000 0.477 117 S N 2.868 118.530 115.700 -0.063 0.000 3.278 117 S HA -0.218 4.237 4.470 -0.026 0.000 0.857 117 S C 0.391 174.989 174.600 -0.003 0.000 1.108 117 S CA 0.652 58.836 58.200 -0.027 0.000 1.109 117 S CB 0.174 63.361 63.200 -0.021 0.000 0.774 117 S HN 0.447 8.704 8.310 -0.089 0.000 0.261 118 G N 0.000 108.810 108.800 0.017 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 118 G CA 0.000 45.123 45.100 0.038 0.000 0.502 118 G HN 0.000 8.300 8.290 0.017 0.000 0.925