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 1tvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH HHENLYFQGS KRKIIVACGG AVATSTMAAE EIKELCQSHN DATA SEQUENCE IPVELIQCRV NEIETYMDGV HLICTTARVD RSFGDIPLVH GMPFVSGVGI DATA SEQUENCE EALQNKILTI LQG 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 G N 0.885 109.717 108.800 0.054 0.000 3.136 2 G HA2 -0.141 3.853 3.960 0.058 0.000 0.221 2 G HA3 -0.141 3.879 3.960 0.100 0.000 0.221 2 G C -0.843 174.101 174.900 0.073 0.000 0.961 2 G CA -0.408 44.736 45.100 0.074 0.000 0.983 2 G HN -0.214 8.101 8.290 0.042 0.000 0.648 3 S N -0.476 115.249 115.700 0.043 0.000 3.527 3 S HA -0.151 4.329 4.470 0.016 0.000 0.409 3 S C -1.061 173.548 174.600 0.015 0.000 0.900 3 S CA 0.248 58.460 58.200 0.019 0.000 1.320 3 S CB -0.139 63.060 63.200 -0.000 0.000 0.915 3 S HN -0.073 8.259 8.310 0.037 0.000 0.575 4 S N -0.627 115.097 115.700 0.041 0.000 3.394 4 S HA -0.361 4.153 4.470 0.073 0.000 0.490 4 S C -1.555 173.088 174.600 0.070 0.000 0.702 4 S CA 1.172 59.400 58.200 0.047 0.000 1.358 4 S CB -0.208 62.999 63.200 0.011 0.000 1.128 4 S HN 0.133 8.470 8.310 0.045 0.000 0.775 5 H N 3.483 122.553 119.070 -0.001 0.000 2.969 5 H HA -0.024 4.481 4.556 -0.086 0.000 0.304 5 H C -1.635 173.751 175.328 0.098 0.000 1.400 5 H CA -0.825 55.215 56.048 -0.014 0.000 1.182 5 H CB 1.784 31.539 29.762 -0.012 0.000 1.865 5 H HN -0.176 8.204 8.280 0.167 0.000 0.512 6 H N -0.113 118.959 119.070 0.004 0.000 3.532 6 H HA -0.286 4.305 4.556 0.059 0.000 0.306 6 H C -1.935 173.527 175.328 0.223 0.000 0.851 6 H CA 0.778 56.854 56.048 0.046 0.000 0.926 6 H CB -1.117 28.636 29.762 -0.015 0.000 1.479 6 H HN 0.290 8.646 8.280 0.126 0.000 0.332 7 H N 4.877 124.229 119.070 0.470 0.000 2.552 7 H HA 0.221 4.905 4.556 0.212 0.000 0.311 7 H C -0.478 174.846 175.328 -0.006 0.000 1.071 7 H CA -0.994 55.163 56.048 0.182 0.000 1.307 7 H CB 1.308 31.110 29.762 0.068 0.000 1.416 7 H HN -0.121 8.694 8.280 0.891 0.000 0.464 8 H N 1.972 121.040 119.070 -0.004 0.000 2.482 8 H HA -0.132 4.343 4.556 -0.136 0.000 0.286 8 H C 0.448 175.713 175.328 -0.106 0.000 1.017 8 H CA 0.649 56.647 56.048 -0.083 0.000 1.322 8 H CB 0.350 30.082 29.762 -0.051 0.000 1.426 8 H HN 0.356 9.052 8.280 0.693 0.000 0.546 9 H N 0.277 118.933 119.070 -0.690 0.000 2.256 9 H HA -0.171 3.849 4.556 -0.894 0.000 0.299 9 H C -0.695 174.163 175.328 -0.782 0.000 1.071 9 H CA 1.336 56.846 56.048 -0.896 0.000 1.280 9 H CB 0.634 29.807 29.762 -0.983 0.000 1.370 9 H HN -0.098 8.015 8.280 -0.279 0.000 0.490 10 H N -6.351 112.543 119.070 -0.294 0.000 2.987 10 H HA 0.126 4.499 4.556 -0.304 0.000 0.285 10 H C -1.105 174.059 175.328 -0.274 0.000 1.176 10 H CA -0.702 55.150 56.048 -0.327 0.000 1.596 10 H CB -0.653 28.868 29.762 -0.402 0.000 2.044 10 H HN -0.541 7.653 8.280 -0.144 0.000 0.500 11 H N 2.664 121.887 119.070 0.255 0.000 2.557 11 H HA 0.170 4.893 4.556 0.279 0.000 0.236 11 H C -0.554 174.912 175.328 0.230 0.000 1.676 11 H CA -1.323 54.871 56.048 0.242 0.000 1.197 11 H CB -1.860 28.031 29.762 0.216 0.000 1.604 11 H HN 0.320 8.650 8.280 0.084 0.000 0.509 12 H N 2.605 121.713 119.070 0.063 0.000 3.412 12 H HA -0.296 4.276 4.556 0.027 0.000 0.240 12 H C 0.022 175.380 175.328 0.049 0.000 1.213 12 H CA 0.484 56.530 56.048 -0.004 0.000 1.497 12 H CB -0.551 29.113 29.762 -0.164 0.000 1.619 12 H HN -0.055 8.189 8.280 0.060 0.072 0.508 13 E N 3.422 123.727 120.200 0.174 0.000 2.249 13 E HA 0.193 4.615 4.350 0.120 0.000 0.263 13 E C -0.678 175.980 176.600 0.096 0.000 0.950 13 E CA -1.051 55.426 56.400 0.127 0.000 0.827 13 E CB 2.328 32.105 29.700 0.130 0.000 1.220 13 E HN 0.111 8.580 8.360 0.181 0.000 0.411 14 N N 2.393 121.153 118.700 0.101 0.000 2.446 14 N HA 0.204 5.022 4.740 0.130 0.000 0.265 14 N C -0.770 174.855 175.510 0.193 0.000 0.975 14 N CA -0.280 52.852 53.050 0.138 0.000 0.928 14 N CB 0.889 39.461 38.487 0.141 0.000 1.160 14 N HN 0.137 8.570 8.380 0.089 0.000 0.495 15 L N 3.936 125.302 121.223 0.238 0.000 2.417 15 L HA 0.023 4.500 4.340 0.228 0.000 0.268 15 L C -0.046 177.093 176.870 0.447 0.000 1.158 15 L CA -0.150 54.869 54.840 0.299 0.000 0.819 15 L CB 0.823 43.046 42.059 0.274 0.000 1.112 15 L HN 0.308 8.669 8.230 0.218 0.000 0.458 16 Y N 2.257 122.638 120.300 0.134 0.000 2.931 16 Y HA 0.122 4.635 4.550 -0.062 0.000 0.330 16 Y C -0.629 175.312 175.900 0.069 0.000 1.115 16 Y CA -1.879 56.240 58.100 0.032 0.000 1.283 16 Y CB -1.475 36.988 38.460 0.005 0.000 1.215 16 Y HN 0.321 8.824 8.280 0.370 0.000 0.534 17 F N 0.744 120.706 119.950 0.020 0.000 2.819 17 F HA 0.312 4.854 4.527 0.025 0.000 0.294 17 F C -0.214 175.553 175.800 -0.054 0.000 1.166 17 F CA -1.718 56.280 58.000 -0.002 0.000 1.374 17 F CB 0.168 39.169 39.000 0.002 0.000 0.956 17 F HN -0.432 7.779 8.300 -0.149 0.000 0.509 18 Q N 0.180 119.747 119.800 -0.388 0.000 2.259 18 Q HA 0.045 4.342 4.340 -0.394 -0.194 0.228 18 Q C -0.418 175.500 176.000 -0.137 0.000 0.909 18 Q CA 0.274 55.859 55.803 -0.362 0.000 0.948 18 Q CB -0.439 28.004 28.738 -0.491 0.000 1.041 18 Q HN -0.134 7.812 8.270 -0.376 0.099 0.445 19 G N -3.083 105.695 108.800 -0.036 0.000 2.579 19 G HA2 0.109 4.064 3.960 -0.008 0.000 0.160 19 G HA3 0.109 4.079 3.960 0.017 0.000 0.160 19 G C -0.317 174.599 174.900 0.026 0.000 1.386 19 G CA 0.018 45.120 45.100 0.004 0.000 0.713 19 G HN -0.885 7.281 8.290 0.003 0.126 0.688 20 S N -0.784 114.947 115.700 0.052 0.000 2.557 20 S HA -0.374 4.130 4.470 0.057 0.000 0.240 20 S C 0.405 175.009 174.600 0.007 0.000 1.210 20 S CA 2.638 60.866 58.200 0.046 0.000 2.526 20 S CB -0.419 62.816 63.200 0.059 0.000 1.373 20 S HN -0.043 8.306 8.310 0.066 0.000 0.497 21 K N -1.744 118.644 120.400 -0.021 0.000 3.152 21 K HA 0.059 4.342 4.320 -0.062 0.000 0.247 21 K C -1.112 175.399 176.600 -0.148 0.000 2.313 21 K CA 0.311 56.553 56.287 -0.076 0.000 1.484 21 K CB 2.506 34.957 32.500 -0.082 0.000 2.590 21 K HN 0.341 8.528 8.250 -0.013 0.056 0.508 22 R N -0.689 119.724 120.500 -0.145 0.000 2.807 22 R HA 0.238 4.478 4.340 -0.166 0.000 0.276 22 R C -2.070 174.222 176.300 -0.013 0.000 0.979 22 R CA -0.755 55.250 56.100 -0.158 0.000 0.928 22 R CB 3.531 33.658 30.300 -0.289 0.000 1.191 22 R HN -0.106 8.108 8.270 -0.093 0.000 0.471 23 K N 1.451 121.884 120.400 0.055 0.000 2.507 23 K HA 0.624 5.129 4.320 0.032 -0.166 0.252 23 K C -1.091 175.546 176.600 0.062 0.000 0.943 23 K CA -0.877 55.439 56.287 0.048 0.000 0.808 23 K CB 2.976 35.498 32.500 0.036 0.000 1.142 23 K HN 0.290 8.683 8.250 0.124 -0.069 0.426 24 I N 3.661 124.257 120.570 0.042 0.000 2.707 24 I HA 0.995 5.390 4.170 0.038 -0.203 0.309 24 I C -0.762 175.365 176.117 0.016 0.000 1.001 24 I CA -2.193 59.127 61.300 0.033 0.000 1.129 24 I CB 3.344 41.362 38.000 0.030 0.000 1.308 24 I HN 0.203 8.434 8.210 0.035 0.000 0.466 25 I N 0.981 121.554 120.570 0.005 0.000 2.689 25 I HA 0.834 5.143 4.170 -0.015 -0.148 0.299 25 I C -0.976 175.133 176.117 -0.014 0.000 1.059 25 I CA -2.036 59.258 61.300 -0.010 0.000 1.055 25 I CB 3.322 41.316 38.000 -0.011 0.000 1.243 25 I HN 0.019 8.231 8.210 0.003 0.000 0.425 26 V N 4.071 123.973 119.914 -0.020 0.000 2.444 26 V HA 0.435 4.691 4.120 -0.006 -0.139 0.294 26 V C -1.778 174.304 176.094 -0.021 0.000 1.022 26 V CA -2.216 60.078 62.300 -0.011 0.000 0.850 26 V CB 1.379 33.205 31.823 0.004 0.000 0.992 26 V HN 0.793 8.864 8.190 -0.032 0.100 0.426 27 A N 7.154 129.966 122.820 -0.014 0.000 2.304 27 A HA 1.190 5.852 4.320 -0.026 -0.357 0.314 27 A C -1.367 176.219 177.584 0.003 0.000 1.187 27 A CA -1.510 50.519 52.037 -0.013 0.000 0.810 27 A CB 2.575 21.569 19.000 -0.011 0.000 1.183 27 A HN 1.002 9.147 8.150 -0.009 0.000 0.487 28 C N 2.543 121.844 119.300 0.001 0.000 3.478 28 C HA 0.399 4.870 4.460 0.018 0.000 0.456 28 C C 0.064 175.057 174.990 0.005 0.000 1.344 28 C CA -0.621 58.403 59.018 0.011 0.000 2.265 28 C CB 2.610 30.359 27.740 0.016 0.000 2.855 28 C HN 0.210 8.435 8.230 -0.010 0.000 0.464 29 G N -0.234 108.564 108.800 -0.003 0.000 2.168 29 G HA2 -0.070 3.886 3.960 -0.006 0.000 0.066 29 G HA3 -0.070 3.890 3.960 0.000 0.000 0.066 29 G C -1.450 173.445 174.900 -0.008 0.000 0.769 29 G CA 0.009 45.106 45.100 -0.004 0.000 1.176 29 G HN -0.380 7.906 8.290 -0.006 0.000 0.423 30 G N 0.979 109.776 108.800 -0.005 0.000 2.930 30 G HA2 0.170 4.124 3.960 -0.010 0.000 0.209 30 G HA3 0.170 4.127 3.960 -0.004 0.000 0.209 30 G C -1.933 172.964 174.900 -0.005 0.000 2.018 30 G CA -0.299 44.797 45.100 -0.006 0.000 0.751 30 G HN -0.056 8.233 8.290 -0.002 0.000 0.770 31 A N 0.229 123.047 122.820 -0.003 0.000 2.599 31 A HA 0.426 4.745 4.320 -0.002 0.000 0.281 31 A C -1.385 176.198 177.584 -0.001 0.000 1.137 31 A CA 0.486 52.522 52.037 -0.002 0.000 0.767 31 A CB 1.049 20.047 19.000 -0.003 0.000 1.266 31 A HN -0.237 7.912 8.150 -0.002 0.000 0.420 32 V N 2.160 122.073 119.914 -0.000 0.000 2.841 32 V HA 0.121 4.241 4.120 -0.001 0.000 0.363 32 V C 0.657 176.751 176.094 -0.002 0.000 1.330 32 V CA -0.839 61.461 62.300 -0.000 0.000 1.207 32 V CB -0.353 31.471 31.823 0.002 0.000 1.318 32 V HN -0.031 8.159 8.190 0.000 0.000 0.603 33 A N 0.412 123.230 122.820 -0.004 0.000 3.810 33 A HA -0.377 3.938 4.320 -0.009 0.000 0.245 33 A C 1.145 178.724 177.584 -0.009 0.000 0.706 33 A CA 2.363 54.396 52.037 -0.007 0.000 1.286 33 A CB -2.207 16.788 19.000 -0.008 0.000 1.169 33 A HN 0.297 8.445 8.150 -0.004 0.000 0.691 34 T N -0.309 114.243 114.554 -0.003 0.000 2.708 34 T HA -0.342 4.004 4.350 -0.006 0.000 0.266 34 T C 1.744 176.446 174.700 0.003 0.000 1.037 34 T CA 3.939 66.039 62.100 0.001 0.000 1.146 34 T CB -0.205 68.670 68.868 0.012 0.000 0.865 34 T HN -0.010 8.090 8.240 -0.000 0.140 0.435 35 S N 0.181 115.884 115.700 0.005 0.000 2.348 35 S HA -0.104 4.374 4.470 0.014 0.000 0.221 35 S C 1.402 176.002 174.600 0.001 0.000 1.033 35 S CA 4.160 62.363 58.200 0.006 0.000 1.010 35 S CB -0.566 62.635 63.200 0.002 0.000 0.891 35 S HN -0.024 8.288 8.310 0.004 0.000 0.442 36 T N 0.162 114.713 114.554 -0.004 0.000 2.849 36 T HA -0.297 4.050 4.350 -0.005 0.000 0.270 36 T C 1.916 176.607 174.700 -0.015 0.000 1.066 36 T CA 3.236 65.331 62.100 -0.008 0.000 1.130 36 T CB -0.719 68.143 68.868 -0.009 0.000 0.864 36 T HN -0.002 8.235 8.240 -0.004 0.000 0.481 37 M N 2.052 121.639 119.600 -0.022 0.000 2.098 37 M HA -0.288 4.164 4.480 -0.045 0.000 0.262 37 M C 1.807 178.077 176.300 -0.050 0.000 1.072 37 M CA 1.477 56.751 55.300 -0.044 0.000 1.133 37 M CB -1.530 31.037 32.600 -0.056 0.000 1.344 37 M HN -0.486 7.653 8.290 -0.017 0.140 0.414 38 A N -0.407 122.398 122.820 -0.025 0.000 1.845 38 A HA -0.386 3.917 4.320 -0.028 0.000 0.215 38 A C 1.481 179.077 177.584 0.019 0.000 1.195 38 A CA 3.237 55.279 52.037 0.008 0.000 0.616 38 A CB -1.047 17.994 19.000 0.068 0.000 0.832 38 A HN -0.265 7.878 8.150 -0.012 0.000 0.443 39 A N -1.729 121.101 122.820 0.017 0.000 1.881 39 A HA -0.441 3.895 4.320 0.026 0.000 0.219 39 A C 2.376 179.966 177.584 0.011 0.000 1.215 39 A CA 3.375 55.422 52.037 0.017 0.000 0.648 39 A CB -1.100 17.906 19.000 0.009 0.000 0.832 39 A HN 0.004 8.163 8.150 0.015 0.000 0.455 40 E N -2.154 118.044 120.200 -0.002 0.000 2.077 40 E HA -0.357 3.992 4.350 -0.001 0.000 0.193 40 E C 2.534 179.128 176.600 -0.011 0.000 0.989 40 E CA 3.424 59.819 56.400 -0.007 0.000 0.800 40 E CB -0.144 29.547 29.700 -0.015 0.000 0.746 40 E HN -0.559 7.797 8.360 -0.007 0.000 0.452 41 E N -0.270 119.914 120.200 -0.027 0.000 2.031 41 E HA -0.331 3.993 4.350 -0.044 0.000 0.193 41 E C 2.628 179.231 176.600 0.005 0.000 0.994 41 E CA 3.358 59.732 56.400 -0.042 0.000 0.800 41 E CB 0.128 29.754 29.700 -0.123 0.000 0.752 41 E HN 0.092 8.255 8.360 -0.034 0.177 0.447 42 I N -1.409 119.184 120.570 0.039 0.000 2.361 42 I HA -0.378 3.853 4.170 0.101 0.000 0.251 42 I C 2.312 178.460 176.117 0.051 0.000 1.133 42 I CA 2.099 63.444 61.300 0.075 0.000 1.413 42 I CB -1.513 36.543 38.000 0.094 0.000 1.073 42 I HN 0.800 8.907 8.210 0.033 0.122 0.424 43 K N 0.575 120.995 120.400 0.033 0.000 2.001 43 K HA -0.418 3.921 4.320 0.031 0.000 0.208 43 K C 2.127 178.741 176.600 0.024 0.000 1.048 43 K CA 4.460 60.763 56.287 0.027 0.000 0.932 43 K CB -0.007 32.504 32.500 0.018 0.000 0.715 43 K HN 0.046 8.212 8.250 0.027 0.100 0.437 44 E N -0.558 119.652 120.200 0.017 0.000 2.118 44 E HA -0.356 4.002 4.350 0.013 0.000 0.195 44 E C 2.416 179.032 176.600 0.026 0.000 0.992 44 E CA 2.754 59.163 56.400 0.015 0.000 0.804 44 E CB -0.489 29.214 29.700 0.004 0.000 0.741 44 E HN -0.142 8.225 8.360 0.011 0.000 0.458 45 L N 0.307 121.551 121.223 0.035 0.000 2.005 45 L HA -0.230 4.138 4.340 0.047 0.000 0.207 45 L C 1.718 178.625 176.870 0.062 0.000 1.072 45 L CA 3.556 58.426 54.840 0.050 0.000 0.744 45 L CB 0.185 42.281 42.059 0.062 0.000 0.895 45 L HN -0.320 7.919 8.230 0.032 0.010 0.433 46 C N -1.838 117.496 119.300 0.057 0.000 2.403 46 C HA -0.512 3.990 4.460 0.069 0.000 0.277 46 C C 1.613 176.636 174.990 0.056 0.000 1.248 46 C CA 5.091 64.144 59.018 0.059 0.000 1.762 46 C CB -0.768 27.000 27.740 0.047 0.000 2.014 46 C HN 0.111 8.372 8.230 0.053 0.000 0.486 47 Q N -0.731 119.093 119.800 0.041 0.000 2.269 47 Q HA -0.155 4.197 4.340 0.019 0.000 0.201 47 Q C 2.719 178.738 176.000 0.033 0.000 0.946 47 Q CA 3.029 58.847 55.803 0.026 0.000 0.877 47 Q CB -0.411 28.336 28.738 0.014 0.000 0.963 47 Q HN -0.021 8.255 8.270 0.037 0.016 0.472 48 S N 1.271 117.001 115.700 0.051 0.000 2.365 48 S HA -0.254 4.240 4.470 0.039 0.000 0.225 48 S C 0.866 175.523 174.600 0.095 0.000 1.039 48 S CA 3.217 61.454 58.200 0.062 0.000 1.033 48 S CB 0.038 63.278 63.200 0.066 0.000 0.887 48 S HN -0.175 8.051 8.310 0.051 0.115 0.447 49 H N -2.056 117.018 119.070 0.007 0.000 2.549 49 H HA 0.165 4.724 4.556 0.005 0.000 0.279 49 H C -1.484 173.845 175.328 0.003 0.000 1.018 49 H CA 0.024 56.075 56.048 0.006 0.000 1.175 49 H CB 0.977 30.744 29.762 0.008 0.000 1.485 49 H HN -0.832 7.553 8.280 0.176 0.000 0.543 50 N N -0.568 118.118 118.700 -0.023 0.000 2.699 50 N HA -0.319 4.406 4.740 -0.024 0.000 0.257 50 N C -1.009 174.488 175.510 -0.021 0.000 1.077 50 N CA 1.392 54.411 53.050 -0.052 0.000 0.702 50 N CB -1.540 36.878 38.487 -0.114 0.000 0.886 50 N HN -0.222 7.944 8.380 0.024 0.228 0.549 51 I N 0.199 120.791 120.570 0.036 0.000 2.361 51 I HA 0.283 4.478 4.170 0.041 0.000 0.282 51 I C -2.282 173.850 176.117 0.025 0.000 1.075 51 I CA -2.966 58.363 61.300 0.048 0.000 1.205 51 I CB 0.127 38.178 38.000 0.085 0.000 1.406 51 I HN 0.297 8.424 8.210 0.047 0.111 0.481 52 P HA -0.014 4.414 4.420 0.013 0.000 0.258 52 P C -1.511 175.797 177.300 0.013 0.000 1.187 52 P CA 0.080 63.186 63.100 0.011 0.000 0.767 52 P CB -0.563 31.140 31.700 0.006 0.000 0.770 53 V N -3.195 116.734 119.914 0.026 0.000 3.279 53 V HA 0.394 4.606 4.120 0.016 -0.083 0.296 53 V C -1.775 174.347 176.094 0.046 0.000 1.470 53 V CA -2.430 59.886 62.300 0.025 0.000 1.065 53 V CB 4.004 35.837 31.823 0.017 0.000 1.124 53 V HN -0.435 7.774 8.190 0.031 0.000 0.461 54 E N 0.654 120.879 120.200 0.042 0.000 2.216 54 E HA 0.345 4.734 4.350 0.066 0.000 0.260 54 E C -2.006 174.614 176.600 0.032 0.000 0.880 54 E CA -1.260 55.169 56.400 0.049 0.000 0.765 54 E CB 2.064 31.789 29.700 0.041 0.000 1.174 54 E HN -0.131 8.246 8.360 0.029 0.000 0.417 55 L N 6.219 127.461 121.223 0.033 0.000 2.257 55 L HA 0.218 4.695 4.340 0.022 -0.124 0.290 55 L C -0.992 175.884 176.870 0.009 0.000 1.044 55 L CA -0.365 54.489 54.840 0.023 0.000 0.810 55 L CB 0.978 43.054 42.059 0.028 0.000 1.193 55 L HN 0.434 8.689 8.230 0.041 0.000 0.425 56 I N 6.108 126.676 120.570 -0.003 0.000 2.648 56 I HA 0.330 4.484 4.170 -0.026 0.000 0.304 56 I C -2.390 173.701 176.117 -0.043 0.000 1.009 56 I CA -2.427 58.856 61.300 -0.027 0.000 1.114 56 I CB 3.990 41.968 38.000 -0.036 0.000 1.293 56 I HN 0.985 9.090 8.210 0.002 0.107 0.449 57 Q N 4.602 124.361 119.800 -0.068 0.000 2.345 57 Q HA 0.516 5.042 4.340 -0.055 -0.219 0.268 57 Q C -1.554 174.365 176.000 -0.136 0.000 1.054 57 Q CA -1.652 54.107 55.803 -0.074 0.000 0.835 57 Q CB 2.438 31.145 28.738 -0.051 0.000 1.339 57 Q HN 0.028 8.253 8.270 -0.075 0.000 0.447 58 C N 1.094 120.320 119.300 -0.123 0.000 3.321 58 C HA 0.264 4.594 4.460 -0.218 0.000 0.329 58 C C -1.927 173.006 174.990 -0.095 0.000 1.394 58 C CA -1.487 57.428 59.018 -0.171 0.000 1.291 58 C CB 4.018 31.620 27.740 -0.230 0.000 1.606 58 C HN 1.142 9.211 8.230 -0.082 0.113 0.463 59 R N 0.831 121.280 120.500 -0.085 0.000 2.611 59 R HA 0.047 4.367 4.340 -0.032 0.000 0.243 59 R C 0.956 177.244 176.300 -0.021 0.000 1.260 59 R CA 0.096 56.172 56.100 -0.040 0.000 1.095 59 R CB 0.358 30.642 30.300 -0.027 0.000 1.259 59 R HN 0.379 8.580 8.270 -0.115 0.000 0.575 60 V N -3.237 116.674 119.914 -0.005 0.000 2.759 60 V HA -0.256 3.869 4.120 0.008 0.000 0.256 60 V C -0.971 175.127 176.094 0.006 0.000 1.080 60 V CA 1.788 64.091 62.300 0.005 0.000 1.101 60 V CB -0.373 31.456 31.823 0.010 0.000 0.698 60 V HN 0.169 8.357 8.190 -0.005 0.000 0.477 61 N N -2.689 116.015 118.700 0.006 0.000 2.723 61 N HA 0.145 4.889 4.740 0.006 0.000 0.290 61 N C -1.080 174.453 175.510 0.040 0.000 1.882 61 N CA -0.548 52.509 53.050 0.012 0.000 0.851 61 N CB 0.396 38.886 38.487 0.005 0.000 1.234 61 N HN -0.455 7.886 8.380 0.003 0.041 0.491 62 E N -1.746 118.482 120.200 0.048 0.000 2.661 62 E HA 0.349 4.830 4.350 0.218 0.000 0.202 62 E C 0.416 177.120 176.600 0.174 0.000 0.911 62 E CA 0.328 56.796 56.400 0.113 0.000 1.581 62 E CB 1.302 30.961 29.700 -0.067 0.000 1.667 62 E HN -0.296 8.080 8.360 0.028 0.000 0.911 63 I N -0.249 120.364 120.570 0.073 0.000 2.248 63 I HA -0.499 3.724 4.170 0.089 0.000 0.248 63 I C 0.656 176.870 176.117 0.162 0.000 1.107 63 I CA 4.440 65.801 61.300 0.101 0.000 1.373 63 I CB -0.271 37.771 38.000 0.069 0.000 1.055 63 I HN 0.002 8.230 8.210 0.030 0.000 0.418 64 E N -2.841 117.436 120.200 0.128 0.000 2.077 64 E HA -0.279 4.172 4.350 0.168 0.000 0.193 64 E C 2.330 178.991 176.600 0.101 0.000 0.989 64 E CA 3.109 59.569 56.400 0.098 0.000 0.800 64 E CB -0.283 29.392 29.700 -0.042 0.000 0.746 64 E HN -0.009 8.394 8.360 0.092 0.012 0.452 65 T N -1.671 112.958 114.554 0.126 0.000 2.812 65 T HA -0.144 4.203 4.350 -0.004 0.000 0.264 65 T C 1.101 175.801 174.700 -0.000 0.000 1.042 65 T CA 2.829 64.958 62.100 0.049 0.000 1.140 65 T CB 0.158 69.049 68.868 0.038 0.000 0.870 65 T HN -0.745 7.505 8.240 0.162 0.087 0.445 66 Y N -2.125 118.182 120.300 0.010 0.000 2.470 66 Y HA 0.132 4.683 4.550 0.002 0.000 0.284 66 Y C 0.051 175.961 175.900 0.017 0.000 1.188 66 Y CA -1.387 56.718 58.100 0.007 0.000 1.269 66 Y CB -1.019 37.441 38.460 -0.000 0.000 1.094 66 Y HN 0.192 8.804 8.280 0.553 0.000 0.518 67 M N 2.122 121.818 119.600 0.159 0.000 3.484 67 M HA -0.113 4.437 4.480 0.116 0.000 0.196 67 M C -0.767 175.580 176.300 0.078 0.000 1.359 67 M CA 0.284 55.657 55.300 0.121 0.000 1.510 67 M CB -2.557 30.135 32.600 0.153 0.000 1.284 67 M HN -0.504 7.670 8.290 0.153 0.207 0.463 68 D N 1.534 121.971 120.400 0.061 0.000 2.149 68 D HA 0.056 4.714 4.640 0.030 0.000 0.206 68 D C 1.214 177.535 176.300 0.036 0.000 0.967 68 D CA 1.793 55.813 54.000 0.034 0.000 0.848 68 D CB 0.864 41.672 40.800 0.014 0.000 0.998 68 D HN 0.158 8.473 8.370 0.078 0.102 0.474 69 G N -0.219 108.606 108.800 0.042 0.000 4.632 69 G HA2 0.147 4.134 3.960 0.045 0.000 0.244 69 G HA3 0.147 4.130 3.960 0.038 0.000 0.244 69 G C -1.739 173.196 174.900 0.059 0.000 1.070 69 G CA 0.235 45.362 45.100 0.045 0.000 0.791 69 G HN -0.045 8.275 8.290 0.049 0.000 0.544 70 V N 1.343 121.292 119.914 0.057 0.000 2.427 70 V HA -0.077 4.199 4.120 0.073 -0.113 0.286 70 V C -1.201 174.935 176.094 0.068 0.000 1.034 70 V CA -0.256 62.082 62.300 0.063 0.000 0.893 70 V CB 1.093 32.945 31.823 0.049 0.000 0.982 70 V HN -0.277 7.941 8.190 0.048 0.000 0.452 71 H N 7.382 126.447 119.070 -0.008 0.000 2.562 71 H HA 0.040 4.585 4.556 -0.019 0.000 0.267 71 H C -0.656 174.656 175.328 -0.027 0.000 0.959 71 H CA 0.950 56.989 56.048 -0.016 0.000 1.204 71 H CB 2.229 31.986 29.762 -0.008 0.000 1.430 71 H HN 0.732 9.062 8.280 0.176 0.056 0.545 72 L N -2.594 118.662 121.223 0.055 0.000 2.545 72 L HA 0.436 4.990 4.340 -0.046 -0.241 0.258 72 L C -1.925 174.938 176.870 -0.013 0.000 0.942 72 L CA -0.514 54.326 54.840 0.001 0.000 0.855 72 L CB 4.556 46.632 42.059 0.028 0.000 1.374 72 L HN -0.628 7.612 8.230 0.076 0.036 0.411 73 I N 1.073 121.616 120.570 -0.046 0.000 2.608 73 I HA 0.343 4.499 4.170 -0.023 0.000 0.295 73 I C -1.860 174.207 176.117 -0.082 0.000 1.049 73 I CA -1.178 60.094 61.300 -0.046 0.000 1.063 73 I CB 4.558 42.536 38.000 -0.035 0.000 1.248 73 I HN 1.069 9.126 8.210 -0.069 0.112 0.424 74 C N 7.308 126.568 119.300 -0.066 0.000 2.386 74 C HA 0.782 5.395 4.460 -0.138 -0.236 0.318 74 C C -1.369 173.581 174.990 -0.067 0.000 1.128 74 C CA -1.382 57.586 59.018 -0.083 0.000 1.438 74 C CB 2.157 29.875 27.740 -0.038 0.000 1.987 74 C HN 0.870 9.075 8.230 -0.040 0.000 0.426 75 T N 3.321 117.806 114.554 -0.114 0.000 2.856 75 T HA 0.507 4.850 4.350 -0.012 0.000 0.283 75 T C 0.763 175.479 174.700 0.027 0.000 1.008 75 T CA -1.813 60.263 62.100 -0.042 0.000 0.997 75 T CB 2.212 71.062 68.868 -0.030 0.000 0.992 75 T HN 0.452 8.556 8.240 -0.228 0.000 0.454 76 T N 0.919 115.513 114.554 0.067 0.000 4.313 76 T HA -0.217 4.206 4.350 0.122 0.000 0.272 76 T C -0.306 174.476 174.700 0.137 0.000 1.298 76 T CA -0.029 62.133 62.100 0.103 0.000 1.124 76 T CB -1.654 67.253 68.868 0.066 0.000 1.352 76 T HN 0.117 8.384 8.240 0.045 0.000 1.013 77 A N 3.422 126.409 122.820 0.278 0.000 1.936 77 A HA -0.414 4.096 4.320 0.317 0.000 0.254 77 A C -1.569 176.091 177.584 0.128 0.000 1.352 77 A CA 1.220 53.381 52.037 0.207 0.000 0.724 77 A CB -0.567 18.459 19.000 0.044 0.000 1.196 77 A HN 0.361 8.732 8.150 0.456 0.053 0.283 78 R N 1.936 122.529 120.500 0.154 0.000 4.515 78 R HA -0.023 4.355 4.340 0.064 0.000 0.095 78 R C -0.536 175.820 176.300 0.095 0.000 0.665 78 R CA 0.436 56.590 56.100 0.090 0.000 1.345 78 R CB 1.161 31.500 30.300 0.065 0.000 1.556 78 R HN 0.016 8.430 8.270 0.241 0.000 0.411 79 V N 1.196 121.181 119.914 0.119 0.000 3.503 79 V HA -0.078 4.090 4.120 0.080 0.000 0.300 79 V C 0.473 176.666 176.094 0.166 0.000 1.099 79 V CA -0.281 62.096 62.300 0.127 0.000 1.117 79 V CB 1.570 33.487 31.823 0.156 0.000 1.122 79 V HN -0.162 8.100 8.190 0.120 0.000 0.476 80 D N 1.823 122.328 120.400 0.175 0.000 2.388 80 D HA -0.019 4.700 4.640 0.133 0.000 0.208 80 D C -0.127 176.287 176.300 0.189 0.000 1.035 80 D CA 0.690 54.787 54.000 0.163 0.000 0.875 80 D CB 0.262 41.140 40.800 0.130 0.000 0.984 80 D HN 0.040 8.523 8.370 0.187 0.000 0.508 81 R N -1.091 119.560 120.500 0.252 0.000 3.641 81 R HA -0.340 4.023 4.340 0.039 0.000 0.286 81 R C -1.326 175.005 176.300 0.052 0.000 1.153 81 R CA 1.023 57.189 56.100 0.110 0.000 0.775 81 R CB -1.305 29.038 30.300 0.071 0.000 1.215 81 R HN 0.083 8.573 8.270 0.366 0.000 0.474 82 S N -3.282 112.516 115.700 0.163 0.000 2.730 82 S HA 0.039 4.525 4.470 0.028 0.000 0.244 82 S C -1.307 173.378 174.600 0.143 0.000 1.022 82 S CA -0.240 58.021 58.200 0.102 0.000 1.014 82 S CB 0.708 63.971 63.200 0.104 0.000 0.963 82 S HN -0.605 8.071 8.310 0.346 -0.159 0.540 83 F N -0.165 119.785 119.950 0.000 0.000 2.375 83 F HA 0.342 4.868 4.527 -0.002 0.000 0.361 83 F C 0.057 175.852 175.800 -0.007 0.000 1.117 83 F CA -2.029 55.969 58.000 -0.002 0.000 1.037 83 F CB 0.341 39.341 39.000 0.000 0.000 1.192 83 F HN -0.925 7.408 8.300 0.152 0.058 0.452 84 G N 8.407 117.170 108.800 -0.062 0.000 2.595 84 G HA2 -0.414 3.516 3.960 -0.050 0.000 0.297 84 G HA3 -0.414 3.460 3.960 -0.143 0.000 0.297 84 G C -0.349 174.435 174.900 -0.192 0.000 1.181 84 G CA 0.906 45.932 45.100 -0.124 0.000 0.963 84 G HN 0.599 8.908 8.290 0.031 0.000 0.541 85 D N 2.592 122.825 120.400 -0.278 0.000 2.969 85 D HA 0.103 4.614 4.640 -0.214 0.000 0.317 85 D C -0.404 175.722 176.300 -0.289 0.000 1.650 85 D CA -0.695 53.163 54.000 -0.236 0.000 0.789 85 D CB 1.204 41.910 40.800 -0.155 0.000 1.277 85 D HN 0.110 8.278 8.370 -0.337 0.000 0.463 86 I N 2.483 122.776 120.570 -0.462 0.000 2.948 86 I HA -0.055 3.944 4.170 -0.285 0.000 0.284 86 I C -2.063 173.901 176.117 -0.256 0.000 1.181 86 I CA -0.573 60.489 61.300 -0.397 0.000 1.372 86 I CB 1.050 38.678 38.000 -0.620 0.000 1.443 86 I HN -0.713 7.089 8.210 -0.681 0.000 0.554 87 P HA 0.096 4.428 4.420 -0.146 0.000 0.244 87 P C -1.599 175.626 177.300 -0.124 0.000 1.723 87 P CA -0.724 62.284 63.100 -0.154 0.000 1.110 87 P CB -2.011 29.587 31.700 -0.170 0.000 1.972 88 L N -0.995 120.148 121.223 -0.133 0.000 2.358 88 L HA 0.908 5.374 4.340 -0.126 -0.202 0.268 88 L C -0.913 175.839 176.870 -0.198 0.000 1.032 88 L CA -1.581 53.169 54.840 -0.149 0.000 0.805 88 L CB 2.826 44.798 42.059 -0.144 0.000 1.253 88 L HN -0.211 7.893 8.230 -0.142 0.040 0.452 89 V N -6.631 113.118 119.914 -0.275 0.000 3.188 89 V HA 0.427 4.395 4.120 -0.253 0.000 0.305 89 V C -2.037 173.805 176.094 -0.421 0.000 1.232 89 V CA -2.014 60.114 62.300 -0.287 0.000 1.043 89 V CB 3.920 35.657 31.823 -0.143 0.000 1.068 89 V HN 0.832 8.764 8.190 -0.253 0.106 0.439 90 H N 0.495 119.535 119.070 -0.050 0.000 2.511 90 H HA 0.597 5.318 4.556 -0.020 -0.177 0.328 90 H C 1.293 176.585 175.328 -0.060 0.000 1.044 90 H CA -1.539 54.488 56.048 -0.035 0.000 1.212 90 H CB 0.636 30.388 29.762 -0.017 0.000 1.428 90 H HN 0.279 8.622 8.280 0.106 0.000 0.483 91 G N 4.737 113.564 108.800 0.045 0.000 3.530 91 G HA2 0.133 4.026 3.960 -0.112 0.000 0.269 91 G HA3 0.133 4.126 3.960 0.055 0.000 0.269 91 G C -0.437 174.531 174.900 0.114 0.000 1.314 91 G CA -0.686 44.426 45.100 0.020 0.000 1.441 91 G HN 0.749 9.070 8.290 0.052 0.000 0.595 92 M N 2.118 121.776 119.600 0.095 0.000 2.088 92 M HA -0.294 4.237 4.480 0.085 0.000 0.256 92 M C -1.126 175.233 176.300 0.099 0.000 1.071 92 M CA 4.914 60.265 55.300 0.084 0.000 1.097 92 M CB -1.395 31.235 32.600 0.050 0.000 1.315 92 M HN -0.629 7.617 8.290 0.099 0.103 0.406 93 P HA -0.129 4.350 4.420 0.097 0.000 0.222 93 P C 0.973 178.414 177.300 0.236 0.000 1.153 93 P CA 2.132 65.312 63.100 0.133 0.000 0.798 93 P CB -0.611 31.156 31.700 0.111 0.000 0.796 94 F N -1.453 118.508 119.950 0.018 0.000 2.186 94 F HA -0.193 4.341 4.527 0.011 0.000 0.299 94 F C 2.338 178.145 175.800 0.012 0.000 1.090 94 F CA 1.991 59.999 58.000 0.014 0.000 1.307 94 F CB -0.259 38.749 39.000 0.015 0.000 1.019 94 F HN -0.945 7.402 8.300 0.316 0.142 0.489 95 V N -2.183 117.840 119.914 0.181 0.000 2.809 95 V HA -0.421 3.737 4.120 0.064 0.000 0.256 95 V C 1.343 177.465 176.094 0.048 0.000 1.080 95 V CA 3.123 65.475 62.300 0.087 0.000 1.102 95 V CB -0.840 31.031 31.823 0.081 0.000 0.705 95 V HN -0.252 8.049 8.190 0.210 0.016 0.475 96 S N -1.679 114.056 115.700 0.059 0.000 2.400 96 S HA -0.215 4.273 4.470 0.030 0.000 0.232 96 S C 1.047 175.654 174.600 0.012 0.000 1.025 96 S CA 2.074 60.295 58.200 0.036 0.000 0.993 96 S CB 0.139 63.366 63.200 0.045 0.000 0.808 96 S HN -0.707 7.506 8.310 0.092 0.153 0.478 97 G N -1.498 107.298 108.800 -0.006 0.000 2.184 97 G HA2 -0.371 3.545 3.960 -0.075 0.000 0.264 97 G HA3 -0.371 3.571 3.960 -0.031 0.000 0.264 97 G C -0.101 174.781 174.900 -0.030 0.000 0.975 97 G CA 1.260 46.338 45.100 -0.038 0.000 0.642 97 G HN -0.378 7.889 8.290 0.003 0.025 0.536 98 V N -0.651 119.259 119.914 -0.007 0.000 3.371 98 V HA 0.155 4.269 4.120 -0.010 0.000 0.246 98 V C 0.680 176.783 176.094 0.015 0.000 1.303 98 V CA 0.715 63.015 62.300 -0.000 0.000 1.156 98 V CB 1.093 32.920 31.823 0.006 0.000 0.929 98 V HN -0.346 7.768 8.190 0.008 0.080 0.459 99 G N -0.838 107.985 108.800 0.039 0.000 3.233 99 G HA2 0.137 4.128 3.960 0.053 0.000 0.227 99 G HA3 0.137 4.144 3.960 0.079 0.000 0.227 99 G C 0.348 175.319 174.900 0.117 0.000 1.175 99 G CA 0.477 45.618 45.100 0.069 0.000 0.781 99 G HN 0.064 8.379 8.290 0.041 0.000 0.542 100 I N 0.363 120.971 120.570 0.063 0.000 2.233 100 I HA -0.476 3.868 4.170 0.290 0.000 0.243 100 I C 1.256 177.418 176.117 0.075 0.000 1.093 100 I CA 2.776 64.096 61.300 0.033 0.000 1.380 100 I CB -0.180 37.629 38.000 -0.318 0.000 1.067 100 I HN -0.519 7.609 8.210 0.009 0.087 0.413 101 E N 0.483 120.693 120.200 0.017 0.000 2.049 101 E HA -0.558 3.800 4.350 0.014 0.000 0.198 101 E C 1.856 178.491 176.600 0.059 0.000 1.007 101 E CA 3.821 60.236 56.400 0.026 0.000 0.809 101 E CB -0.456 29.248 29.700 0.008 0.000 0.749 101 E HN 0.247 8.603 8.360 -0.008 0.000 0.450 102 A N -1.943 120.914 122.820 0.062 0.000 1.898 102 A HA -0.166 4.181 4.320 0.044 0.000 0.216 102 A C 2.213 179.846 177.584 0.081 0.000 1.181 102 A CA 2.600 54.672 52.037 0.059 0.000 0.620 102 A CB -0.539 18.489 19.000 0.046 0.000 0.819 102 A HN -0.041 8.143 8.150 0.055 0.000 0.442 103 L N -1.093 120.209 121.223 0.132 0.000 2.046 103 L HA -0.392 3.990 4.340 0.068 0.000 0.208 103 L C 1.606 178.573 176.870 0.162 0.000 1.077 103 L CA 2.819 57.743 54.840 0.140 0.000 0.747 103 L CB -0.118 42.065 42.059 0.206 0.000 0.896 103 L HN -0.571 7.749 8.230 0.150 0.000 0.432 104 Q N -0.855 119.113 119.800 0.280 0.000 2.096 104 Q HA -0.550 4.002 4.340 0.353 0.000 0.208 104 Q C 2.282 178.347 176.000 0.110 0.000 0.993 104 Q CA 3.770 59.722 55.803 0.247 0.000 0.862 104 Q CB -0.398 28.449 28.738 0.182 0.000 0.915 104 Q HN 0.805 9.138 8.270 0.305 0.121 0.416 105 N N -1.556 117.188 118.700 0.073 0.000 2.104 105 N HA -0.309 4.447 4.740 0.027 0.000 0.190 105 N C 2.235 177.756 175.510 0.019 0.000 1.024 105 N CA 3.402 56.473 53.050 0.035 0.000 0.853 105 N CB -0.247 38.257 38.487 0.027 0.000 1.008 105 N HN -0.614 7.816 8.380 0.082 -0.001 0.424 106 K N 0.114 120.526 120.400 0.020 0.000 2.057 106 K HA -0.222 4.095 4.320 -0.004 0.000 0.206 106 K C 2.304 178.894 176.600 -0.017 0.000 1.050 106 K CA 2.800 59.086 56.287 -0.002 0.000 0.935 106 K CB -0.197 32.299 32.500 -0.007 0.000 0.715 106 K HN -0.665 7.507 8.250 0.036 0.099 0.439 107 I N -0.496 120.062 120.570 -0.020 0.000 2.179 107 I HA -0.417 3.716 4.170 -0.061 0.000 0.242 107 I C 2.289 178.395 176.117 -0.019 0.000 1.088 107 I CA 2.477 63.754 61.300 -0.039 0.000 1.357 107 I CB -1.216 36.754 38.000 -0.050 0.000 1.051 107 I HN -0.016 8.118 8.210 -0.001 0.076 0.409 108 L N -1.056 120.164 121.223 -0.006 0.000 2.083 108 L HA -0.449 3.874 4.340 -0.028 0.000 0.209 108 L C 2.273 179.119 176.870 -0.040 0.000 1.083 108 L CA 3.564 58.388 54.840 -0.026 0.000 0.752 108 L CB -0.575 41.466 42.059 -0.030 0.000 0.899 108 L HN 0.080 8.318 8.230 0.013 0.000 0.433 109 T N 1.634 116.171 114.554 -0.029 0.000 2.684 109 T HA -0.432 3.897 4.350 -0.035 0.000 0.267 109 T C 2.265 176.949 174.700 -0.026 0.000 1.036 109 T CA 4.791 66.874 62.100 -0.028 0.000 1.148 109 T CB -0.063 68.794 68.868 -0.018 0.000 0.863 109 T HN -0.291 7.928 8.240 -0.019 0.010 0.436 110 I N -0.069 120.487 120.570 -0.024 0.000 2.584 110 I HA -0.204 3.956 4.170 -0.017 0.000 0.255 110 I C 1.498 177.605 176.117 -0.015 0.000 1.145 110 I CA 0.727 62.015 61.300 -0.019 0.000 1.462 110 I CB -1.032 36.955 38.000 -0.022 0.000 1.102 110 I HN -0.583 7.612 8.210 -0.024 0.000 0.433 111 L N -1.403 119.809 121.223 -0.019 0.000 2.131 111 L HA -0.391 3.951 4.340 0.003 0.000 0.210 111 L C 1.463 178.325 176.870 -0.014 0.000 1.092 111 L CA 2.743 57.577 54.840 -0.010 0.000 0.759 111 L CB -0.419 41.633 42.059 -0.012 0.000 0.903 111 L HN 0.155 8.192 8.230 -0.024 0.179 0.435 112 Q N -5.605 114.175 119.800 -0.033 0.000 2.302 112 Q HA -0.015 4.309 4.340 -0.027 0.000 0.202 112 Q C 0.911 176.903 176.000 -0.015 0.000 0.936 112 Q CA 0.322 56.103 55.803 -0.037 0.000 0.886 112 Q CB 1.421 30.112 28.738 -0.078 0.000 0.986 112 Q HN -0.484 7.739 8.270 -0.040 0.024 0.487 113 G N 0.000 108.792 108.800 -0.013 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 113 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 113 G HN 0.000 8.177 8.290 -0.018 0.103 0.925