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 1v9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHKP WRAEYAKSSR SSCKTCKSVI NKENFRLGKL VQSTHFDGIM DATA SEQUENCE PMWNHASCIL KKTKQIKSVD DVEGIESLRW EDQQKIRKYV ESGAGSNTST DATA SEQUENCE STGTSTSSSG PSSG 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 3.975 3.960 0.024 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 S N 0.501 116.214 115.700 0.022 0.000 2.651 2 S HA 0.469 4.951 4.470 0.019 0.000 0.291 2 S C -1.103 173.514 174.600 0.029 0.000 1.141 2 S CA -0.235 57.978 58.200 0.022 0.000 1.027 2 S CB 1.101 64.312 63.200 0.018 0.000 1.043 2 S HN 0.146 8.470 8.310 0.022 0.000 0.530 3 S N 0.238 115.957 115.700 0.033 0.000 2.636 3 S HA 0.112 4.608 4.470 0.044 0.000 0.266 3 S C -1.233 173.399 174.600 0.054 0.000 1.147 3 S CA 0.990 59.219 58.200 0.049 0.000 0.815 3 S CB 0.524 63.767 63.200 0.071 0.000 1.119 3 S HN 0.163 8.490 8.310 0.028 0.000 0.470 4 G N 1.185 110.025 108.800 0.065 0.000 4.574 4 G HA2 0.144 4.146 3.960 0.070 0.000 0.236 4 G HA3 0.144 4.128 3.960 0.040 0.000 0.236 4 G C -0.985 173.947 174.900 0.052 0.000 1.733 4 G CA 0.710 45.845 45.100 0.059 0.000 0.605 4 G HN 0.246 8.577 8.290 0.068 0.000 0.352 5 S N 1.988 117.735 115.700 0.078 0.000 2.252 5 S HA 0.113 4.568 4.470 -0.025 0.000 0.187 5 S C -0.195 174.342 174.600 -0.104 0.000 1.587 5 S CA -0.896 57.289 58.200 -0.024 0.000 1.215 5 S CB 0.523 63.679 63.200 -0.074 0.000 1.085 5 S HN -0.050 8.357 8.310 0.162 0.000 0.466 6 S N 4.210 119.906 115.700 -0.006 0.000 2.571 6 S HA -0.184 4.385 4.470 0.165 0.000 0.298 6 S C 0.306 174.831 174.600 -0.124 0.000 1.280 6 S CA 1.113 59.329 58.200 0.026 0.000 1.052 6 S CB 0.520 63.733 63.200 0.021 0.000 0.799 6 S HN 0.365 8.682 8.310 0.011 0.000 0.501 7 G N 4.111 112.904 108.800 -0.012 0.000 3.153 7 G HA2 -0.222 3.788 3.960 0.084 0.000 0.686 7 G HA3 -0.222 3.683 3.960 -0.091 0.000 0.686 7 G C -2.235 172.456 174.900 -0.348 0.000 0.995 7 G CA -0.232 44.835 45.100 -0.056 0.000 0.783 7 G HN 0.072 8.473 8.290 0.184 0.000 0.551 8 H N 0.907 119.976 119.070 -0.001 0.000 2.966 8 H HA 0.194 4.752 4.556 0.004 0.000 0.347 8 H C -0.418 174.909 175.328 -0.002 0.000 1.048 8 H CA -0.785 55.261 56.048 -0.004 0.000 1.295 8 H CB 2.039 31.791 29.762 -0.018 0.000 1.744 8 H HN 0.131 8.523 8.280 0.186 0.000 0.513 9 K N 5.902 126.360 120.400 0.097 0.000 2.382 9 K HA 0.077 4.446 4.320 0.082 0.000 0.275 9 K C -0.283 176.349 176.600 0.054 0.000 1.009 9 K CA -0.679 55.659 56.287 0.085 0.000 0.970 9 K CB 0.116 32.674 32.500 0.097 0.000 0.934 9 K HN 0.413 8.708 8.250 0.076 0.000 0.479 10 P HA 0.014 4.333 4.420 -0.169 0.000 0.217 10 P C -1.475 175.652 177.300 -0.289 0.000 1.151 10 P CA 1.065 64.088 63.100 -0.128 0.000 0.828 10 P CB 0.870 32.528 31.700 -0.071 0.000 0.788 11 W N -3.331 117.984 121.300 0.026 0.000 2.639 11 W HA 0.504 5.343 4.660 0.002 -0.178 0.347 11 W C -0.992 175.557 176.519 0.050 0.000 1.067 11 W CA -1.841 55.522 57.345 0.031 0.000 1.218 11 W CB 3.649 33.142 29.460 0.055 0.000 1.393 11 W HN -0.729 7.621 8.180 0.284 0.000 0.557 12 R N -1.950 118.746 120.500 0.327 0.000 2.750 12 R HA 0.466 5.031 4.340 0.217 -0.096 0.281 12 R C -2.267 174.239 176.300 0.343 0.000 0.972 12 R CA -1.604 54.650 56.100 0.257 0.000 0.912 12 R CB 4.174 34.577 30.300 0.171 0.000 1.187 12 R HN 0.172 8.672 8.270 0.382 0.000 0.464 13 A N 1.789 124.776 122.820 0.279 0.000 2.353 13 A HA 0.751 5.348 4.320 0.462 0.000 0.299 13 A C -2.190 175.525 177.584 0.217 0.000 1.089 13 A CA -1.408 50.806 52.037 0.295 0.000 0.736 13 A CB 3.184 22.274 19.000 0.150 0.000 1.195 13 A HN 0.839 9.028 8.150 0.211 0.088 0.447 14 E N 1.923 122.306 120.200 0.306 0.000 2.401 14 E HA 0.281 4.680 4.350 0.082 0.000 0.283 14 E C -2.419 174.405 176.600 0.373 0.000 1.053 14 E CA -0.640 55.894 56.400 0.223 0.000 0.842 14 E CB 3.082 32.891 29.700 0.181 0.000 1.222 14 E HN -0.186 8.444 8.360 0.451 0.000 0.429 15 Y N 1.778 122.122 120.300 0.073 0.000 2.496 15 Y HA 0.106 4.955 4.550 0.099 -0.239 0.334 15 Y C 1.067 176.961 175.900 -0.011 0.000 1.080 15 Y CA -1.394 56.739 58.100 0.054 0.000 1.355 15 Y CB -0.842 37.641 38.460 0.038 0.000 1.193 15 Y HN 0.369 8.750 8.280 0.168 0.000 0.523 16 A N 5.920 128.775 122.820 0.060 0.000 2.545 16 A HA -0.091 4.130 4.320 -0.166 0.000 0.253 16 A C -0.636 176.926 177.584 -0.038 0.000 1.074 16 A CA 0.423 52.403 52.037 -0.096 0.000 0.760 16 A CB 0.704 19.584 19.000 -0.200 0.000 1.005 16 A HN 0.065 8.245 8.150 0.050 0.000 0.506 17 K N 2.071 122.444 120.400 -0.045 0.000 2.596 17 K HA -0.082 4.245 4.320 0.010 0.000 0.211 17 K C -1.255 175.324 176.600 -0.036 0.000 1.046 17 K CA 0.448 56.727 56.287 -0.015 0.000 1.202 17 K CB -0.407 32.094 32.500 0.003 0.000 0.925 17 K HN 0.626 8.830 8.250 -0.077 0.000 0.486 18 S N -2.964 112.696 115.700 -0.068 0.000 2.656 18 S HA 0.061 4.505 4.470 -0.043 0.000 0.265 18 S C -1.811 172.738 174.600 -0.086 0.000 1.132 18 S CA -0.664 57.497 58.200 -0.065 0.000 0.819 18 S CB 1.550 64.712 63.200 -0.064 0.000 1.119 18 S HN -0.798 7.347 8.310 -0.090 0.111 0.476 19 S N -0.835 114.825 115.700 -0.066 0.000 2.809 19 S HA 0.402 5.047 4.470 -0.082 -0.224 0.248 19 S C -0.261 174.305 174.600 -0.056 0.000 1.071 19 S CA -1.008 57.155 58.200 -0.063 0.000 1.059 19 S CB 0.745 63.922 63.200 -0.038 0.000 0.923 19 S HN 0.233 8.512 8.310 -0.051 0.000 0.516 20 R N 0.650 121.110 120.500 -0.068 0.000 2.112 20 R HA 0.034 4.356 4.340 -0.030 0.000 0.216 20 R C 0.341 176.610 176.300 -0.052 0.000 1.080 20 R CA 0.403 56.475 56.100 -0.046 0.000 0.996 20 R CB 0.629 30.909 30.300 -0.034 0.000 0.902 20 R HN -0.459 7.698 8.270 -0.085 0.062 0.449 21 S N 1.130 116.765 115.700 -0.108 0.000 2.576 21 S HA 0.048 4.502 4.470 -0.028 0.000 0.276 21 S C -1.134 173.417 174.600 -0.082 0.000 1.339 21 S CA 0.868 59.000 58.200 -0.112 0.000 1.039 21 S CB 0.843 63.840 63.200 -0.339 0.000 0.902 21 S HN 0.072 8.291 8.310 -0.152 0.000 0.516 22 S N 2.611 118.301 115.700 -0.017 0.000 2.557 22 S HA 0.488 5.039 4.470 -0.028 -0.097 0.291 22 S C -0.892 173.712 174.600 0.007 0.000 1.116 22 S CA -0.783 57.413 58.200 -0.006 0.000 0.992 22 S CB 1.849 65.061 63.200 0.021 0.000 1.028 22 S HN 0.040 8.370 8.310 0.033 0.000 0.484 23 C N 6.398 125.667 119.300 -0.051 0.000 2.746 23 C HA -0.228 4.404 4.460 -0.057 -0.206 0.403 23 C C 1.094 176.110 174.990 0.042 0.000 1.270 23 C CA 0.507 59.497 59.018 -0.048 0.000 1.978 23 C CB 1.655 29.361 27.740 -0.057 0.000 2.724 23 C HN 0.629 8.742 8.230 -0.068 0.077 0.678 24 K N 2.516 122.948 120.400 0.053 0.000 2.365 24 K HA 0.152 4.499 4.320 0.044 0.000 0.195 24 K C 1.484 178.114 176.600 0.050 0.000 1.079 24 K CA 1.515 57.831 56.287 0.049 0.000 0.979 24 K CB 0.431 32.955 32.500 0.039 0.000 0.929 24 K HN -0.010 8.457 8.250 0.054 -0.185 0.523 25 T N 0.287 114.879 114.554 0.063 0.000 2.737 25 T HA -0.166 4.214 4.350 0.050 0.000 0.265 25 T C 1.249 175.983 174.700 0.057 0.000 1.038 25 T CA 3.695 65.831 62.100 0.060 0.000 1.144 25 T CB 0.329 69.237 68.868 0.066 0.000 0.866 25 T HN -0.397 8.004 8.240 0.070 -0.119 0.434 26 C N -4.256 115.093 119.300 0.082 0.000 2.865 26 C HA 0.300 4.785 4.460 0.042 0.000 0.280 26 C C -0.458 174.569 174.990 0.062 0.000 1.255 26 C CA -1.253 57.805 59.018 0.066 0.000 1.705 26 C CB 1.068 28.851 27.740 0.072 0.000 2.080 26 C HN -0.698 7.600 8.230 0.115 0.000 0.591 27 K N -1.017 119.427 120.400 0.073 0.000 3.161 27 K HA -0.365 4.220 4.320 0.054 -0.233 0.270 27 K C -1.072 175.567 176.600 0.065 0.000 1.115 27 K CA 1.102 57.423 56.287 0.057 0.000 0.789 27 K CB -2.975 29.547 32.500 0.036 0.000 1.256 27 K HN 0.386 8.686 8.250 0.084 0.000 0.492 28 S N -2.420 113.347 115.700 0.112 0.000 2.751 28 S HA 0.350 4.861 4.470 0.068 0.000 0.310 28 S C -1.378 173.302 174.600 0.133 0.000 1.128 28 S CA -1.665 56.606 58.200 0.119 0.000 0.931 28 S CB 2.369 65.644 63.200 0.125 0.000 1.177 28 S HN -0.614 7.787 8.310 0.150 0.000 0.530 29 V N 0.921 120.895 119.914 0.101 0.000 2.607 29 V HA -0.083 4.175 4.120 0.028 -0.121 0.289 29 V C -0.185 175.983 176.094 0.123 0.000 1.053 29 V CA 0.641 62.980 62.300 0.063 0.000 0.996 29 V CB 0.796 32.634 31.823 0.026 0.000 0.995 29 V HN 0.255 8.491 8.190 0.076 0.000 0.476 30 I N 8.611 129.193 120.570 0.021 0.000 2.377 30 I HA 0.163 4.499 4.170 0.276 0.000 0.282 30 I C -0.997 175.100 176.117 -0.033 0.000 1.091 30 I CA -1.455 59.857 61.300 0.019 0.000 1.207 30 I CB -0.785 37.075 38.000 -0.232 0.000 1.429 30 I HN 0.185 8.367 8.210 -0.047 0.000 0.491 31 N N 8.187 126.890 118.700 0.005 0.000 2.407 31 N HA -0.271 4.449 4.740 -0.034 0.000 0.250 31 N C 0.057 175.537 175.510 -0.050 0.000 1.236 31 N CA 1.138 54.172 53.050 -0.027 0.000 0.879 31 N CB 0.621 39.096 38.487 -0.020 0.000 1.088 31 N HN 0.112 8.521 8.380 0.048 0.000 0.450 32 K N 2.419 122.786 120.400 -0.054 0.000 2.344 32 K HA -0.312 4.030 4.320 -0.069 -0.063 0.260 32 K C 0.626 177.197 176.600 -0.048 0.000 0.988 32 K CA 0.785 57.041 56.287 -0.051 0.000 0.909 32 K CB 0.731 33.211 32.500 -0.033 0.000 0.968 32 K HN -0.309 7.913 8.250 -0.046 0.000 0.505 33 E N -5.276 114.902 120.200 -0.036 0.000 3.181 33 E HA -0.530 3.825 4.350 0.009 0.000 0.293 33 E C -1.873 174.580 176.600 -0.246 0.000 0.936 33 E CA 1.134 57.492 56.400 -0.069 0.000 0.975 33 E CB -1.889 27.792 29.700 -0.033 0.000 1.496 33 E HN 0.591 8.850 8.360 -0.002 0.099 0.429 34 N N -2.841 115.714 118.700 -0.243 0.000 2.265 34 N HA 0.222 4.756 4.740 -0.343 0.000 0.300 34 N C -1.930 173.451 175.510 -0.215 0.000 1.148 34 N CA -0.788 52.106 53.050 -0.260 0.000 0.772 34 N CB 3.187 41.615 38.487 -0.098 0.000 1.434 34 N HN -0.636 7.629 8.380 -0.140 0.031 0.481 35 F N 2.845 122.600 119.950 -0.325 0.000 2.413 35 F HA 0.185 4.754 4.527 0.071 0.000 0.359 35 F C -1.814 174.003 175.800 0.029 0.000 1.122 35 F CA -1.929 56.029 58.000 -0.071 0.000 1.160 35 F CB 0.112 39.116 39.000 0.006 0.000 1.146 35 F HN 0.352 8.603 8.300 -0.081 0.000 0.514 36 R N 6.460 127.091 120.500 0.220 0.000 2.960 36 R HA 0.348 4.613 4.340 -0.282 -0.094 0.249 36 R C -2.254 174.160 176.300 0.190 0.000 1.192 36 R CA -1.754 54.331 56.100 -0.025 0.000 1.035 36 R CB 3.258 33.562 30.300 0.007 0.000 1.234 36 R HN -0.440 8.144 8.270 0.523 0.000 0.493 37 L N -1.616 119.739 121.223 0.220 0.000 2.410 37 L HA 0.713 5.532 4.340 0.477 -0.193 0.270 37 L C -1.274 175.875 176.870 0.464 0.000 0.983 37 L CA -1.505 53.563 54.840 0.380 0.000 0.822 37 L CB 4.410 46.594 42.059 0.208 0.000 1.285 37 L HN 0.478 8.800 8.230 0.152 0.000 0.409 38 G N 0.725 109.746 108.800 0.369 0.000 2.533 38 G HA2 0.341 4.483 3.960 -0.147 0.000 0.310 38 G HA3 0.341 3.982 3.960 -0.532 0.000 0.310 38 G C -2.303 172.469 174.900 -0.213 0.000 1.266 38 G CA -0.797 44.234 45.100 -0.115 0.000 0.967 38 G HN 0.052 8.600 8.290 0.429 0.000 0.493 39 K N 7.799 127.920 120.400 -0.464 0.000 2.262 39 K HA 0.036 3.598 4.320 -1.473 -0.126 0.288 39 K C -0.144 176.072 176.600 -0.639 0.000 1.090 39 K CA -0.677 54.994 56.287 -1.026 0.000 0.918 39 K CB 0.277 32.028 32.500 -1.249 0.000 1.139 39 K HN -0.192 7.875 8.250 -0.304 0.000 0.462 40 L N 7.551 128.457 121.223 -0.527 0.000 2.418 40 L HA -0.004 4.130 4.340 -0.342 0.000 0.274 40 L C -0.889 175.792 176.870 -0.315 0.000 1.135 40 L CA 0.049 54.677 54.840 -0.353 0.000 0.870 40 L CB -0.145 41.771 42.059 -0.238 0.000 1.154 40 L HN 0.616 8.520 8.230 -0.542 0.000 0.462 41 V N 0.555 120.315 119.914 -0.257 0.000 2.376 41 V HA 0.330 4.333 4.120 -0.195 0.000 0.287 41 V C -0.537 175.467 176.094 -0.150 0.000 1.015 41 V CA -1.751 60.430 62.300 -0.198 0.000 0.834 41 V CB 1.065 32.777 31.823 -0.186 0.000 1.001 41 V HN 0.076 8.114 8.190 -0.253 0.000 0.428 42 Q N 5.728 125.451 119.800 -0.128 0.000 2.421 42 Q HA 0.078 4.347 4.340 -0.118 0.000 0.255 42 Q C -0.037 175.914 176.000 -0.082 0.000 1.013 42 Q CA 0.797 56.535 55.803 -0.108 0.000 0.895 42 Q CB 0.663 29.341 28.738 -0.100 0.000 1.271 42 Q HN 0.321 8.514 8.270 -0.128 0.000 0.460 43 S N 0.405 116.065 115.700 -0.067 0.000 2.677 43 S HA 0.324 4.773 4.470 -0.034 0.000 0.304 43 S C -0.341 174.238 174.600 -0.036 0.000 1.108 43 S CA -0.757 57.420 58.200 -0.038 0.000 0.944 43 S CB 1.397 64.582 63.200 -0.024 0.000 1.127 43 S HN 0.075 8.341 8.310 -0.073 0.000 0.511 44 T N -1.370 113.163 114.554 -0.036 0.000 3.040 44 T HA 0.073 4.373 4.350 -0.084 0.000 0.252 44 T C -0.008 174.600 174.700 -0.153 0.000 1.064 44 T CA 1.201 63.233 62.100 -0.114 0.000 1.110 44 T CB 0.467 69.221 68.868 -0.190 0.000 0.921 44 T HN 0.059 8.304 8.240 0.008 0.000 0.480 45 H N 1.070 120.109 119.070 -0.051 0.000 2.534 45 H HA 0.035 4.607 4.556 0.027 0.000 0.364 45 H C -0.929 174.366 175.328 -0.056 0.000 1.328 45 H CA -0.781 55.218 56.048 -0.082 0.000 1.415 45 H CB 0.694 30.311 29.762 -0.242 0.000 1.573 45 H HN -0.390 7.959 8.280 0.115 0.000 0.601 46 F N -0.886 119.129 119.950 0.108 0.000 2.405 46 F HA 0.134 4.671 4.527 0.017 0.000 0.358 46 F C -0.697 175.122 175.800 0.032 0.000 1.151 46 F CA -0.326 57.699 58.000 0.041 0.000 1.161 46 F CB -0.939 38.077 39.000 0.027 0.000 1.245 46 F HN 0.031 8.284 8.300 -0.078 0.000 0.545 47 D N 4.640 125.055 120.400 0.025 0.000 2.747 47 D HA -0.067 4.583 4.640 0.018 0.000 0.218 47 D C -0.537 175.753 176.300 -0.017 0.000 1.230 47 D CA 0.124 54.107 54.000 -0.029 0.000 0.774 47 D CB 2.221 42.942 40.800 -0.131 0.000 1.667 47 D HN 0.162 8.566 8.370 0.057 0.000 0.499 48 G N 1.809 110.605 108.800 -0.007 0.000 2.321 48 G HA2 -0.080 3.871 3.960 -0.014 0.000 0.237 48 G HA3 -0.080 3.874 3.960 -0.010 0.000 0.237 48 G C 0.248 175.118 174.900 -0.049 0.000 1.282 48 G CA -0.162 44.926 45.100 -0.019 0.000 0.886 48 G HN -0.113 8.181 8.290 0.006 0.000 0.528 49 I N 4.096 124.626 120.570 -0.066 0.000 2.948 49 I HA -0.449 3.659 4.170 -0.103 0.000 0.303 49 I C 0.230 176.278 176.117 -0.115 0.000 1.224 49 I CA 1.390 62.630 61.300 -0.100 0.000 1.442 49 I CB 0.448 38.376 38.000 -0.120 0.000 1.328 49 I HN 0.313 8.488 8.210 -0.058 0.000 0.578 50 M N 7.687 127.201 119.600 -0.144 0.000 2.131 50 M HA 0.341 4.735 4.480 -0.144 0.000 0.345 50 M C -2.196 173.947 176.300 -0.263 0.000 1.060 50 M CA -3.891 51.309 55.300 -0.166 0.000 1.011 50 M CB -0.288 32.234 32.600 -0.131 0.000 1.328 50 M HN 0.477 8.680 8.290 -0.145 0.000 0.396 51 P HA 0.020 4.124 4.420 -0.525 0.000 0.269 51 P C -1.194 175.663 177.300 -0.738 0.000 1.263 51 P CA -0.613 62.108 63.100 -0.632 0.000 0.813 51 P CB 0.031 31.198 31.700 -0.889 0.000 0.868 52 M N 3.259 122.565 119.600 -0.490 0.000 2.628 52 M HA -0.099 4.245 4.480 -0.226 0.000 0.326 52 M C -0.060 176.105 176.300 -0.225 0.000 1.613 52 M CA 0.212 55.333 55.300 -0.299 0.000 1.387 52 M CB -1.630 30.846 32.600 -0.206 0.000 1.761 52 M HN -0.404 7.620 8.290 -0.444 0.000 0.459 53 W N 6.720 128.001 121.300 -0.032 0.000 2.368 53 W HA -0.169 4.599 4.660 -0.014 -0.117 0.316 53 W C -0.747 175.727 176.519 -0.074 0.000 1.375 53 W CA -0.377 56.942 57.345 -0.043 0.000 1.261 53 W CB 0.193 29.614 29.460 -0.065 0.000 1.298 53 W HN -0.052 8.071 8.180 -0.095 0.000 0.539 54 N N 1.867 120.701 118.700 0.223 0.000 2.406 54 N HA 0.326 5.045 4.740 -0.036 0.000 0.283 54 N C -1.313 174.180 175.510 -0.029 0.000 1.074 54 N CA -0.403 52.679 53.050 0.054 0.000 0.916 54 N CB 4.014 42.571 38.487 0.116 0.000 1.639 54 N HN 0.406 8.994 8.380 0.348 0.000 0.485 55 H N 2.063 121.125 119.070 -0.013 0.000 3.115 55 H HA -0.286 4.187 4.556 -0.138 0.000 0.324 55 H C 0.836 176.021 175.328 -0.238 0.000 1.007 55 H CA 2.786 58.758 56.048 -0.126 0.000 1.385 55 H CB 0.073 29.764 29.762 -0.119 0.000 1.351 55 H HN 0.081 8.222 8.280 -0.231 0.000 0.592 56 A N 5.478 128.078 122.820 -0.367 0.000 2.131 56 A HA -0.340 3.642 4.320 -0.564 0.000 0.220 56 A C 0.785 178.118 177.584 -0.418 0.000 1.158 56 A CA 3.076 54.699 52.037 -0.690 0.000 0.665 56 A CB -0.231 17.637 19.000 -1.887 0.000 0.795 56 A HN -0.120 7.792 8.150 -0.397 0.000 0.460 57 S N -4.693 110.855 115.700 -0.253 0.000 2.503 57 S HA -0.006 4.341 4.470 -0.204 0.000 0.217 57 S C 1.655 176.179 174.600 -0.125 0.000 0.999 57 S CA 1.187 59.279 58.200 -0.180 0.000 0.914 57 S CB 0.060 63.173 63.200 -0.145 0.000 0.782 57 S HN -0.065 8.074 8.310 -0.192 0.056 0.520 58 C N 1.917 121.174 119.300 -0.070 0.000 2.464 58 C HA -0.076 4.369 4.460 -0.026 0.000 0.278 58 C C 1.886 176.846 174.990 -0.051 0.000 1.375 58 C CA 2.944 61.950 59.018 -0.021 0.000 1.761 58 C CB -1.062 26.722 27.740 0.074 0.000 1.944 58 C HN -0.035 8.023 8.230 -0.045 0.145 0.509 59 I N -0.183 120.315 120.570 -0.120 0.000 2.512 59 I HA -0.159 3.972 4.170 -0.064 0.000 0.247 59 I C 2.058 177.984 176.117 -0.320 0.000 1.094 59 I CA 1.308 62.504 61.300 -0.173 0.000 1.427 59 I CB -0.662 37.188 38.000 -0.250 0.000 1.149 59 I HN -0.397 7.696 8.210 -0.151 0.026 0.438 60 L N -1.566 119.373 121.223 -0.473 0.000 2.129 60 L HA -0.457 3.013 4.340 -1.451 0.000 0.212 60 L C 1.036 177.744 176.870 -0.270 0.000 1.087 60 L CA 3.166 57.582 54.840 -0.706 0.000 0.757 60 L CB -0.907 40.836 42.059 -0.527 0.000 0.896 60 L HN -0.663 7.318 8.230 -0.414 0.000 0.434 61 K N -4.117 116.201 120.400 -0.136 0.000 2.211 61 K HA -0.252 4.069 4.320 0.001 0.000 0.203 61 K C 1.019 177.636 176.600 0.027 0.000 1.050 61 K CA 1.628 57.898 56.287 -0.027 0.000 0.945 61 K CB -0.382 32.097 32.500 -0.034 0.000 0.732 61 K HN -0.726 7.401 8.250 -0.164 0.025 0.451 62 K N -0.007 120.403 120.400 0.017 0.000 2.318 62 K HA 0.003 4.357 4.320 0.058 0.000 0.243 62 K C -0.963 175.726 176.600 0.149 0.000 1.047 62 K CA 0.132 56.459 56.287 0.066 0.000 0.937 62 K CB 1.109 33.643 32.500 0.057 0.000 1.225 62 K HN -0.186 7.865 8.250 -0.048 0.170 0.506 63 T N -2.119 112.512 114.554 0.129 0.000 2.916 63 T HA 0.195 4.649 4.350 0.172 0.000 0.292 63 T C -0.389 174.388 174.700 0.128 0.000 1.064 63 T CA -1.871 60.306 62.100 0.128 0.000 1.011 63 T CB 2.421 71.327 68.868 0.063 0.000 1.152 63 T HN -0.049 8.251 8.240 0.100 0.000 0.510 64 K N -0.495 119.964 120.400 0.098 0.000 3.278 64 K HA -0.355 4.008 4.320 0.073 0.000 0.270 64 K C -0.449 176.258 176.600 0.179 0.000 0.955 64 K CA 1.681 58.029 56.287 0.103 0.000 0.723 64 K CB -2.255 30.291 32.500 0.077 0.000 1.382 64 K HN 0.446 8.724 8.250 0.047 0.000 0.461 65 Q N -4.426 115.513 119.800 0.232 0.000 2.581 65 Q HA 0.177 4.769 4.340 0.419 0.000 0.222 65 Q C -0.334 175.854 176.000 0.313 0.000 0.904 65 Q CA 0.653 56.639 55.803 0.305 0.000 0.923 65 Q CB 2.526 31.331 28.738 0.111 0.000 1.117 65 Q HN -0.397 8.021 8.270 0.247 0.000 0.618 66 I N -0.613 120.033 120.570 0.127 0.000 2.474 66 I HA 0.108 4.358 4.170 0.134 0.000 0.294 66 I C -0.753 175.436 176.117 0.119 0.000 1.005 66 I CA -0.856 60.463 61.300 0.031 0.000 1.113 66 I CB 1.985 39.853 38.000 -0.220 0.000 1.289 66 I HN -0.674 7.709 8.210 0.288 0.000 0.436 67 K N 6.418 126.898 120.400 0.133 0.000 2.067 67 K HA -0.136 4.215 4.320 0.051 0.000 0.203 67 K C -0.721 175.909 176.600 0.051 0.000 1.048 67 K CA 1.339 57.675 56.287 0.082 0.000 0.954 67 K CB 0.572 33.131 32.500 0.098 0.000 0.737 67 K HN 0.419 8.786 8.250 0.195 0.000 0.444 68 S N -6.714 109.029 115.700 0.072 0.000 2.565 68 S HA 0.100 4.594 4.470 0.041 0.000 0.269 68 S C 0.995 175.635 174.600 0.067 0.000 1.153 68 S CA -1.624 56.609 58.200 0.055 0.000 0.835 68 S CB 1.383 64.611 63.200 0.045 0.000 1.122 68 S HN -0.897 7.474 8.310 0.101 0.000 0.462 69 V N -0.304 119.644 119.914 0.056 0.000 2.568 69 V HA -0.359 3.795 4.120 0.057 0.000 0.253 69 V C 1.268 177.399 176.094 0.062 0.000 1.072 69 V CA 2.810 65.143 62.300 0.055 0.000 1.084 69 V CB 0.094 31.942 31.823 0.042 0.000 0.676 69 V HN 0.595 8.814 8.190 0.048 0.000 0.469 70 D N -1.043 119.393 120.400 0.059 0.000 2.219 70 D HA -0.164 4.506 4.640 0.050 0.000 0.205 70 D C 0.927 177.276 176.300 0.081 0.000 0.970 70 D CA 2.782 56.817 54.000 0.058 0.000 0.851 70 D CB -0.286 40.543 40.800 0.048 0.000 0.943 70 D HN -0.661 7.702 8.370 0.054 0.039 0.488 71 D N -2.600 117.866 120.400 0.109 0.000 2.269 71 D HA -0.041 4.676 4.640 0.130 0.000 0.208 71 D C -0.276 176.144 176.300 0.201 0.000 0.963 71 D CA 1.944 56.039 54.000 0.158 0.000 0.864 71 D CB 0.629 41.557 40.800 0.214 0.000 0.936 71 D HN -0.131 8.154 8.370 0.102 0.146 0.505 72 V N -1.389 118.628 119.914 0.173 0.000 2.461 72 V HA -0.112 4.354 4.120 0.289 -0.173 0.275 72 V C -0.542 175.634 176.094 0.136 0.000 1.047 72 V CA 0.188 62.604 62.300 0.193 0.000 0.955 72 V CB 0.703 32.614 31.823 0.147 0.000 0.988 72 V HN -0.806 7.294 8.190 0.131 0.168 0.471 73 E N 8.107 128.395 120.200 0.146 0.000 2.266 73 E HA 0.158 4.552 4.350 0.074 0.000 0.277 73 E C 0.559 177.212 176.600 0.088 0.000 1.018 73 E CA -0.922 55.537 56.400 0.099 0.000 0.840 73 E CB 2.016 31.773 29.700 0.094 0.000 1.082 73 E HN 0.259 8.623 8.360 0.192 0.111 0.395 74 G N 4.858 113.687 108.800 0.048 0.000 2.175 74 G HA2 -0.368 3.594 3.960 0.002 0.000 0.265 74 G HA3 -0.368 3.750 3.960 0.038 -0.135 0.265 74 G C 0.993 175.884 174.900 -0.015 0.000 0.979 74 G CA 1.413 46.526 45.100 0.020 0.000 0.663 74 G HN 0.687 9.000 8.290 0.039 0.000 0.533 75 I N -0.667 119.902 120.570 -0.002 0.000 2.567 75 I HA -0.357 3.756 4.170 -0.095 0.000 0.257 75 I C 0.487 176.558 176.117 -0.077 0.000 1.184 75 I CA 1.752 63.023 61.300 -0.048 0.000 1.451 75 I CB 0.102 38.098 38.000 -0.006 0.000 1.089 75 I HN -0.574 7.580 8.210 0.029 0.073 0.441 76 E N -4.395 115.776 120.200 -0.048 0.000 2.427 76 E HA -0.196 4.329 4.350 -0.033 -0.196 0.196 76 E C -0.070 176.485 176.600 -0.075 0.000 1.028 76 E CA 1.470 57.844 56.400 -0.044 0.000 0.864 76 E CB -0.797 28.889 29.700 -0.022 0.000 0.813 76 E HN 0.038 8.336 8.360 -0.028 0.045 0.514 77 S N -1.262 114.369 115.700 -0.115 0.000 2.503 77 S HA -0.033 4.351 4.470 -0.144 0.000 0.217 77 S C 0.471 174.892 174.600 -0.297 0.000 0.999 77 S CA 1.055 59.149 58.200 -0.177 0.000 0.914 77 S CB 0.841 63.937 63.200 -0.173 0.000 0.782 77 S HN -0.219 7.839 8.310 -0.102 0.191 0.520 78 L N 0.912 121.969 121.223 -0.277 0.000 2.472 78 L HA -0.147 3.930 4.340 -0.439 0.000 0.260 78 L C -0.001 176.787 176.870 -0.137 0.000 1.209 78 L CA 0.384 55.038 54.840 -0.311 0.000 0.817 78 L CB 0.223 41.993 42.059 -0.483 0.000 1.106 78 L HN -0.993 6.952 8.230 -0.218 0.155 0.479 79 R N -0.371 120.145 120.500 0.026 0.000 2.643 79 R HA -0.081 4.326 4.340 0.112 0.000 0.270 79 R C 0.750 177.112 176.300 0.102 0.000 1.061 79 R CA -0.355 55.818 56.100 0.121 0.000 1.107 79 R CB 0.828 31.261 30.300 0.221 0.000 0.999 79 R HN -0.139 8.232 8.270 0.169 0.000 0.460 80 W N 6.159 127.458 121.300 -0.003 0.000 2.280 80 W HA -0.463 4.187 4.660 -0.017 0.000 0.332 80 W C 0.784 177.309 176.519 0.011 0.000 1.300 80 W CA 4.623 61.966 57.345 -0.003 0.000 1.274 80 W CB -0.264 29.198 29.460 0.005 0.000 1.141 80 W HN 0.611 8.986 8.180 0.325 0.000 0.474 81 E N -4.046 115.938 120.200 -0.359 0.000 2.114 81 E HA -0.480 3.146 4.350 -1.207 0.000 0.199 81 E C 1.943 178.354 176.600 -0.314 0.000 1.008 81 E CA 3.269 59.301 56.400 -0.613 0.000 0.810 81 E CB -1.174 28.363 29.700 -0.271 0.000 0.739 81 E HN 0.464 8.887 8.360 0.105 0.000 0.456 82 D N 0.498 120.821 120.400 -0.127 0.000 2.084 82 D HA -0.227 4.492 4.640 0.132 0.000 0.196 82 D C 2.469 178.693 176.300 -0.127 0.000 0.985 82 D CA 2.798 56.766 54.000 -0.053 0.000 0.826 82 D CB -0.588 40.079 40.800 -0.223 0.000 0.978 82 D HN -0.256 7.962 8.370 -0.072 0.109 0.456 83 Q N -1.039 118.656 119.800 -0.176 0.000 2.197 83 Q HA -0.485 3.778 4.340 -0.129 0.000 0.207 83 Q C 2.522 178.469 176.000 -0.088 0.000 0.984 83 Q CA 3.039 58.772 55.803 -0.117 0.000 0.869 83 Q CB -0.228 28.479 28.738 -0.051 0.000 0.906 83 Q HN 0.150 8.323 8.270 -0.161 0.000 0.426 84 Q N -1.975 117.715 119.800 -0.183 0.000 2.119 84 Q HA -0.221 4.061 4.340 -0.097 0.000 0.201 84 Q C 2.316 178.267 176.000 -0.082 0.000 0.972 84 Q CA 2.673 58.371 55.803 -0.174 0.000 0.847 84 Q CB -0.453 28.053 28.738 -0.387 0.000 0.903 84 Q HN 0.034 8.019 8.270 -0.287 0.113 0.433 85 K N -2.629 117.735 120.400 -0.059 0.000 2.211 85 K HA -0.262 4.051 4.320 -0.012 0.000 0.204 85 K C 0.950 177.578 176.600 0.048 0.000 1.047 85 K CA 2.651 58.942 56.287 0.006 0.000 0.935 85 K CB -0.413 32.122 32.500 0.058 0.000 0.728 85 K HN -0.289 7.804 8.250 -0.089 0.103 0.452 86 I N -3.502 117.101 120.570 0.054 0.000 2.185 86 I HA -0.244 3.964 4.170 0.063 0.000 0.235 86 I C 1.560 177.742 176.117 0.108 0.000 1.069 86 I CA 1.102 62.448 61.300 0.076 0.000 1.354 86 I CB 0.156 38.187 38.000 0.053 0.000 1.093 86 I HN -0.968 7.122 8.210 0.032 0.139 0.411 87 R N -1.017 119.517 120.500 0.057 0.000 2.103 87 R HA -0.367 4.001 4.340 0.048 0.000 0.242 87 R C 2.222 178.549 176.300 0.044 0.000 1.142 87 R CA 3.408 59.535 56.100 0.046 0.000 0.960 87 R CB -0.675 29.643 30.300 0.031 0.000 0.858 87 R HN -0.531 7.759 8.270 0.034 0.000 0.439 88 K N -1.874 118.552 120.400 0.044 0.000 2.555 88 K HA -0.158 4.174 4.320 0.019 0.000 0.193 88 K C 0.503 177.149 176.600 0.076 0.000 1.032 88 K CA 1.545 57.854 56.287 0.037 0.000 1.004 88 K CB -0.724 31.784 32.500 0.012 0.000 0.804 88 K HN 0.125 8.278 8.250 0.033 0.117 0.496 89 Y N -1.297 118.979 120.300 -0.040 0.000 2.664 89 Y HA 0.047 4.571 4.550 -0.044 0.000 0.278 89 Y C 0.219 176.091 175.900 -0.046 0.000 1.130 89 Y CA 2.236 60.307 58.100 -0.049 0.000 1.260 89 Y CB 2.335 40.754 38.460 -0.068 0.000 1.369 89 Y HN -0.185 7.951 8.280 0.164 0.243 0.499 90 V N -3.804 116.070 119.914 -0.067 0.000 2.591 90 V HA -0.094 3.833 4.120 -0.323 0.000 0.249 90 V C 1.355 177.369 176.094 -0.134 0.000 1.053 90 V CA 1.894 64.107 62.300 -0.146 0.000 1.068 90 V CB -0.027 31.800 31.823 0.007 0.000 0.689 90 V HN -0.036 8.224 8.190 0.116 0.000 0.462 91 E N -0.667 119.488 120.200 -0.076 0.000 2.033 91 E HA -0.117 4.204 4.350 -0.049 0.000 0.189 91 E C 0.728 177.281 176.600 -0.078 0.000 0.979 91 E CA 1.590 57.956 56.400 -0.056 0.000 0.802 91 E CB 0.353 30.040 29.700 -0.022 0.000 0.763 91 E HN -0.383 7.953 8.360 -0.041 0.000 0.449 92 S N -1.468 114.179 115.700 -0.088 0.000 2.632 92 S HA 0.062 4.492 4.470 -0.065 0.000 0.267 92 S C -0.098 174.415 174.600 -0.146 0.000 1.276 92 S CA -0.398 57.750 58.200 -0.087 0.000 0.998 92 S CB 1.323 64.492 63.200 -0.052 0.000 0.953 92 S HN -0.342 7.922 8.310 -0.077 0.000 0.547 93 G N 0.023 108.758 108.800 -0.109 0.000 2.272 93 G HA2 -0.090 3.787 3.960 -0.138 0.000 0.274 93 G HA3 -0.090 3.821 3.960 -0.081 0.000 0.274 93 G C -0.884 173.920 174.900 -0.161 0.000 1.136 93 G CA 0.035 45.062 45.100 -0.122 0.000 1.098 93 G HN 0.093 8.339 8.290 -0.074 0.000 0.425 94 A N 5.649 128.291 122.820 -0.296 0.000 2.587 94 A HA -0.283 3.735 4.320 -0.503 0.000 0.235 94 A C -0.185 177.369 177.584 -0.050 0.000 1.044 94 A CA 0.633 52.455 52.037 -0.360 0.000 0.754 94 A CB 0.493 19.175 19.000 -0.530 0.000 0.968 94 A HN -0.354 7.601 8.150 -0.325 0.000 0.509 95 G N 3.035 111.891 108.800 0.093 0.000 2.730 95 G HA2 -0.209 3.814 3.960 0.105 0.000 0.686 95 G HA3 -0.209 3.785 3.960 0.057 0.000 0.686 95 G C -1.453 173.468 174.900 0.036 0.000 1.343 95 G CA -0.469 44.677 45.100 0.077 0.000 0.826 95 G HN 0.321 8.739 8.290 0.214 0.000 0.582 96 S N 1.199 116.916 115.700 0.029 0.000 2.726 96 S HA 0.076 4.552 4.470 0.011 0.000 0.308 96 S C 0.529 175.134 174.600 0.009 0.000 1.115 96 S CA -1.417 56.792 58.200 0.015 0.000 0.965 96 S CB 3.010 66.219 63.200 0.014 0.000 1.145 96 S HN 0.043 8.373 8.310 0.033 0.000 0.532 97 N N 1.524 120.227 118.700 0.004 0.000 2.707 97 N HA -0.323 4.417 4.740 0.001 0.000 0.253 97 N C -1.357 174.155 175.510 0.003 0.000 0.998 97 N CA 1.143 54.194 53.050 0.003 0.000 0.751 97 N CB -1.257 37.231 38.487 0.003 0.000 0.920 97 N HN 0.525 8.907 8.380 0.003 0.000 0.539 98 T N -5.703 108.852 114.554 0.001 0.000 3.479 98 T HA -0.482 3.867 4.350 -0.002 0.000 0.396 98 T C -0.608 174.094 174.700 0.004 0.000 0.768 98 T CA 1.402 63.503 62.100 0.000 0.000 1.954 98 T CB -1.295 67.572 68.868 -0.001 0.000 1.731 98 T HN 0.019 8.254 8.240 -0.000 0.005 0.661 99 S N 1.568 117.273 115.700 0.008 0.000 2.695 99 S HA 0.073 4.548 4.470 0.009 0.000 0.275 99 S C -0.930 173.680 174.600 0.017 0.000 1.203 99 S CA -0.514 57.693 58.200 0.012 0.000 1.061 99 S CB 0.143 63.351 63.200 0.012 0.000 1.152 99 S HN -0.256 8.062 8.310 0.010 -0.002 0.495 100 T N 6.687 121.249 114.554 0.014 0.000 2.823 100 T HA 0.362 4.728 4.350 0.025 0.000 0.279 100 T C -0.446 174.265 174.700 0.019 0.000 0.998 100 T CA -0.831 61.280 62.100 0.018 0.000 0.994 100 T CB 1.284 70.159 68.868 0.013 0.000 0.960 100 T HN -0.287 7.960 8.240 0.010 0.000 0.448 101 S N 2.997 118.712 115.700 0.024 0.000 2.546 101 S HA 0.106 4.587 4.470 0.018 0.000 0.274 101 S C -0.776 173.840 174.600 0.027 0.000 1.121 101 S CA -0.752 57.462 58.200 0.023 0.000 0.887 101 S CB 1.773 64.986 63.200 0.022 0.000 1.094 101 S HN 0.191 8.519 8.310 0.031 0.000 0.474 102 T N 7.023 121.591 114.554 0.023 0.000 2.775 102 T HA -0.015 4.351 4.350 0.027 0.000 0.281 102 T C 0.386 175.102 174.700 0.027 0.000 0.908 102 T CA 0.910 63.025 62.100 0.024 0.000 1.123 102 T CB -0.146 68.733 68.868 0.018 0.000 0.879 102 T HN 0.342 8.593 8.240 0.019 0.000 0.547 103 G N 6.532 115.354 108.800 0.036 0.000 2.606 103 G HA2 -0.375 3.616 3.960 0.051 0.000 0.285 103 G HA3 -0.375 3.605 3.960 0.033 0.000 0.285 103 G C -1.935 172.985 174.900 0.033 0.000 1.311 103 G CA -0.175 44.948 45.100 0.039 0.000 0.922 103 G HN -0.000 8.315 8.290 0.041 0.000 0.559 104 T N -0.175 114.397 114.554 0.030 0.000 2.940 104 T HA 0.234 4.599 4.350 0.025 0.000 0.288 104 T C 0.586 175.296 174.700 0.017 0.000 1.033 104 T CA -1.196 60.918 62.100 0.025 0.000 1.033 104 T CB 1.544 70.429 68.868 0.028 0.000 1.079 104 T HN -0.110 8.148 8.240 0.029 0.000 0.496 105 S N 4.616 120.324 115.700 0.014 0.000 2.580 105 S HA -0.023 4.453 4.470 0.009 0.000 0.266 105 S C -0.258 174.347 174.600 0.007 0.000 1.354 105 S CA -0.065 58.141 58.200 0.010 0.000 1.008 105 S CB 0.660 63.865 63.200 0.008 0.000 0.898 105 S HN -0.026 8.293 8.310 0.015 0.000 0.555 106 T N -1.652 112.905 114.554 0.004 0.000 2.806 106 T HA 0.132 4.482 4.350 0.000 0.000 0.290 106 T C -0.226 174.474 174.700 0.000 0.000 0.966 106 T CA -0.152 61.948 62.100 0.001 0.000 1.060 106 T CB 0.487 69.354 68.868 -0.002 0.000 0.927 106 T HN -0.065 8.178 8.240 0.004 0.000 0.485 107 S N 3.990 119.689 115.700 -0.001 0.000 2.539 107 S HA 0.050 4.519 4.470 -0.001 0.000 0.235 107 S C 0.131 174.729 174.600 -0.004 0.000 1.326 107 S CA -0.820 57.380 58.200 -0.001 0.000 1.183 107 S CB 0.732 63.933 63.200 0.002 0.000 1.073 107 S HN 0.160 8.469 8.310 -0.002 0.000 0.480 108 S N 1.778 117.474 115.700 -0.006 0.000 3.425 108 S HA -0.320 4.144 4.470 -0.009 0.000 0.377 108 S C -0.802 173.791 174.600 -0.012 0.000 0.989 108 S CA -0.100 58.095 58.200 -0.009 0.000 1.183 108 S CB 0.164 63.360 63.200 -0.007 0.000 0.908 108 S HN 0.568 8.876 8.310 -0.005 0.000 0.472 109 S N -0.868 114.824 115.700 -0.014 0.000 2.465 109 S HA -0.071 4.387 4.470 -0.019 0.000 0.307 109 S C 0.054 174.639 174.600 -0.025 0.000 1.187 109 S CA 0.679 58.868 58.200 -0.019 0.000 1.141 109 S CB -0.272 62.917 63.200 -0.018 0.000 1.108 109 S HN -0.240 8.052 8.310 -0.011 0.011 0.525 110 G N 6.449 115.231 108.800 -0.029 0.000 3.815 110 G HA2 -0.152 3.781 3.960 -0.045 0.000 0.112 110 G HA3 -0.152 3.788 3.960 -0.033 0.000 0.112 110 G C -2.203 172.675 174.900 -0.037 0.000 2.124 110 G CA 0.176 45.255 45.100 -0.036 0.000 0.991 110 G HN -0.116 8.158 8.290 -0.027 0.000 0.287 111 P HA 0.015 4.417 4.420 -0.030 0.000 0.239 111 P C -0.523 176.764 177.300 -0.023 0.000 1.184 111 P CA -0.274 62.810 63.100 -0.026 0.000 0.760 111 P CB -0.181 31.507 31.700 -0.020 0.000 0.884 112 S N 0.941 116.628 115.700 -0.023 0.000 3.116 112 S HA -0.298 4.164 4.470 -0.013 0.000 0.367 112 S C 0.113 174.703 174.600 -0.017 0.000 1.202 112 S CA 0.255 58.444 58.200 -0.018 0.000 1.018 112 S CB 0.538 63.726 63.200 -0.020 0.000 0.726 112 S HN -0.198 7.986 8.310 -0.025 0.111 0.506 113 S N 4.757 120.450 115.700 -0.011 0.000 2.430 113 S HA -0.116 4.347 4.470 -0.012 0.000 0.282 113 S C 0.513 175.109 174.600 -0.006 0.000 1.186 113 S CA 0.765 58.960 58.200 -0.009 0.000 1.060 113 S CB -0.565 62.632 63.200 -0.005 0.000 0.966 113 S HN 0.242 8.547 8.310 -0.009 0.000 0.501 114 G N 0.000 108.795 108.800 -0.008 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 114 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 114 G HN 0.000 8.283 8.290 -0.012 0.000 0.925