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 1uem_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKNY DLSDLPGPPS KPQVTDVTKN SVTLSWQPGT PGTLPASAYI DATA SEQUENCE IEAFSQSVSN SWQTVANHVK TTLYTVRGLR PNTIYLFMVR AINPQGLSDP DATA SEQUENCE SPMSDPVRTQ DSGPSSG 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 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 0.822 116.527 115.700 0.009 0.000 2.603 2 S HA 0.089 4.564 4.470 0.008 0.000 0.229 2 S C -0.451 174.154 174.600 0.009 0.000 0.972 2 S CA 0.735 58.940 58.200 0.008 0.000 0.935 2 S CB 0.334 63.538 63.200 0.007 0.000 0.769 2 S HN -0.095 8.220 8.310 0.008 0.000 0.536 3 S N -1.246 114.460 115.700 0.010 0.000 2.632 3 S HA 0.126 4.603 4.470 0.012 0.000 0.289 3 S C -0.831 173.779 174.600 0.016 0.000 1.115 3 S CA -0.368 57.840 58.200 0.012 0.000 0.889 3 S CB 2.583 65.789 63.200 0.010 0.000 1.116 3 S HN -0.765 7.478 8.310 0.011 0.073 0.486 4 G N 0.139 108.951 108.800 0.019 0.000 4.399 4 G HA2 0.125 4.104 3.960 0.033 0.000 0.268 4 G HA3 0.125 4.099 3.960 0.025 0.000 0.268 4 G C -0.870 174.046 174.900 0.028 0.000 1.038 4 G CA 0.346 45.461 45.100 0.026 0.000 0.811 4 G HN 0.245 8.545 8.290 0.017 0.000 0.408 5 S N 0.435 116.149 115.700 0.024 0.000 2.588 5 S HA 0.258 4.746 4.470 0.030 0.000 0.275 5 S C -1.681 172.932 174.600 0.021 0.000 1.130 5 S CA -0.238 57.977 58.200 0.024 0.000 0.855 5 S CB 0.897 64.108 63.200 0.018 0.000 1.116 5 S HN -0.547 7.775 8.310 0.020 0.000 0.472 6 S N 2.143 117.856 115.700 0.022 0.000 2.672 6 S HA 0.399 4.877 4.470 0.014 0.000 0.271 6 S C 0.196 174.806 174.600 0.018 0.000 1.171 6 S CA -0.515 57.696 58.200 0.017 0.000 0.817 6 S CB 0.947 64.156 63.200 0.016 0.000 1.150 6 S HN 0.139 8.464 8.310 0.026 0.000 0.478 7 G N 0.484 109.292 108.800 0.014 0.000 2.453 7 G HA2 -0.150 3.817 3.960 0.012 0.000 0.215 7 G HA3 -0.150 3.816 3.960 0.010 0.000 0.215 7 G C -0.463 174.447 174.900 0.017 0.000 1.201 7 G CA 1.053 46.161 45.100 0.013 0.000 0.784 7 G HN 0.291 8.588 8.290 0.011 0.000 0.545 8 K N 0.203 120.614 120.400 0.018 0.000 2.120 8 K HA 0.061 4.397 4.320 0.027 0.000 0.245 8 K C -1.595 175.031 176.600 0.042 0.000 1.024 8 K CA -0.418 55.885 56.287 0.027 0.000 0.906 8 K CB 0.999 33.513 32.500 0.023 0.000 1.051 8 K HN -0.276 7.983 8.250 0.015 0.000 0.491 9 N N -0.083 118.656 118.700 0.064 0.000 2.410 9 N HA 0.117 4.921 4.740 0.107 0.000 0.287 9 N C -0.398 175.225 175.510 0.188 0.000 1.044 9 N CA -0.524 52.590 53.050 0.107 0.000 0.881 9 N CB 0.558 39.091 38.487 0.077 0.000 1.405 9 N HN 0.005 8.421 8.380 0.061 0.000 0.490 10 Y N 2.604 122.902 120.300 -0.003 0.000 2.542 10 Y HA -0.341 4.206 4.550 -0.004 0.000 0.386 10 Y C -1.769 174.128 175.900 -0.005 0.000 1.680 10 Y CA 0.971 59.069 58.100 -0.004 0.000 1.417 10 Y CB -0.223 38.234 38.460 -0.004 0.000 2.030 10 Y HN 0.337 8.758 8.280 0.236 0.000 0.270 11 D N -1.119 119.307 120.400 0.044 0.000 2.599 11 D HA 0.251 4.927 4.640 0.059 0.000 0.252 11 D C -0.033 176.303 176.300 0.060 0.000 1.232 11 D CA -0.325 53.692 54.000 0.027 0.000 0.819 11 D CB 2.796 43.568 40.800 -0.047 0.000 1.401 11 D HN 0.044 8.404 8.370 -0.017 0.000 0.429 12 L N 1.562 122.812 121.223 0.046 0.000 2.480 12 L HA 0.160 4.542 4.340 0.070 0.000 0.243 12 L C -0.974 175.898 176.870 0.002 0.000 1.315 12 L CA -0.394 54.470 54.840 0.040 0.000 1.231 12 L CB -0.911 41.169 42.059 0.034 0.000 1.444 12 L HN 0.181 8.429 8.230 0.029 0.000 0.409 13 S N 0.906 116.590 115.700 -0.026 0.000 2.546 13 S HA 0.203 4.653 4.470 -0.034 0.000 0.274 13 S C -0.730 173.832 174.600 -0.064 0.000 1.121 13 S CA -0.744 57.427 58.200 -0.049 0.000 0.887 13 S CB 1.596 64.756 63.200 -0.066 0.000 1.094 13 S HN -0.544 7.697 8.310 -0.036 0.048 0.474 14 D N 2.873 123.241 120.400 -0.052 0.000 2.535 14 D HA 0.258 4.860 4.640 -0.063 0.000 0.229 14 D C -0.592 175.673 176.300 -0.059 0.000 1.238 14 D CA -0.308 53.660 54.000 -0.052 0.000 0.824 14 D CB 0.614 41.395 40.800 -0.032 0.000 1.045 14 D HN 0.263 8.606 8.370 -0.044 0.000 0.500 15 L N 0.907 122.090 121.223 -0.065 0.000 2.334 15 L HA 0.380 4.679 4.340 -0.068 0.000 0.270 15 L C -2.139 174.689 176.870 -0.071 0.000 1.018 15 L CA -2.621 52.179 54.840 -0.067 0.000 0.811 15 L CB 0.343 42.364 42.059 -0.063 0.000 1.271 15 L HN -0.793 7.325 8.230 -0.069 0.071 0.443 16 P HA -0.038 4.349 4.420 -0.055 0.000 0.271 16 P C -0.657 176.616 177.300 -0.044 0.000 1.233 16 P CA -0.430 62.636 63.100 -0.056 0.000 0.789 16 P CB 0.608 32.273 31.700 -0.059 0.000 0.951 17 G N -1.268 107.515 108.800 -0.029 0.000 2.442 17 G HA2 0.138 4.081 3.960 -0.029 0.000 0.249 17 G HA3 0.138 4.091 3.960 -0.012 0.000 0.249 17 G C -1.963 172.944 174.900 0.012 0.000 1.263 17 G CA -1.567 43.523 45.100 -0.016 0.000 0.846 17 G HN 0.085 8.361 8.290 -0.023 0.000 0.555 18 P HA 0.256 4.696 4.420 0.034 0.000 0.272 18 P C -1.268 176.070 177.300 0.064 0.000 1.240 18 P CA -1.895 61.220 63.100 0.025 0.000 0.791 18 P CB -0.438 31.255 31.700 -0.011 0.000 0.978 19 P HA 0.010 4.482 4.420 0.148 0.036 0.271 19 P C -0.048 177.287 177.300 0.058 0.000 1.244 19 P CA -0.364 62.798 63.100 0.103 0.000 0.793 19 P CB 0.599 32.331 31.700 0.053 0.000 0.984 20 S N 0.836 116.589 115.700 0.089 0.000 2.608 20 S HA -0.052 4.445 4.470 0.045 0.000 0.261 20 S C -0.290 174.347 174.600 0.062 0.000 1.314 20 S CA 0.169 58.411 58.200 0.070 0.000 0.992 20 S CB 0.883 64.133 63.200 0.083 0.000 0.935 20 S HN -0.166 8.229 8.310 0.142 0.000 0.564 21 K N 2.080 122.511 120.400 0.052 0.000 2.484 21 K HA -0.168 4.169 4.320 0.027 0.000 0.280 21 K C -0.805 175.861 176.600 0.109 0.000 1.013 21 K CA -1.068 55.253 56.287 0.056 0.000 1.029 21 K CB 0.131 32.663 32.500 0.054 0.000 0.902 21 K HN 0.027 8.304 8.250 0.046 0.000 0.481 22 P HA -0.049 4.692 4.420 0.319 -0.130 0.271 22 P C -0.485 176.910 177.300 0.158 0.000 1.233 22 P CA -0.129 63.097 63.100 0.211 0.000 0.789 22 P CB 0.909 32.727 31.700 0.196 0.000 0.951 23 Q N -2.259 117.635 119.800 0.157 0.000 2.252 23 Q HA 0.321 4.723 4.340 0.103 0.000 0.256 23 Q C -0.755 175.317 176.000 0.120 0.000 1.020 23 Q CA -1.491 54.379 55.803 0.112 0.000 0.913 23 Q CB 2.596 31.376 28.738 0.070 0.000 1.286 23 Q HN 0.642 8.927 8.270 0.202 0.107 0.480 24 V N 0.796 120.769 119.914 0.098 0.000 2.604 24 V HA 0.625 4.966 4.120 0.085 -0.171 0.305 24 V C 0.235 176.363 176.094 0.057 0.000 1.043 24 V CA -1.574 60.780 62.300 0.091 0.000 0.888 24 V CB 2.474 34.371 31.823 0.125 0.000 0.995 24 V HN 0.295 8.536 8.190 0.084 0.000 0.429 25 T N 4.138 118.715 114.554 0.038 0.000 3.257 25 T HA 0.151 4.513 4.350 0.021 0.000 0.176 25 T C -0.138 174.571 174.700 0.016 0.000 0.892 25 T CA -1.016 61.095 62.100 0.018 0.000 1.147 25 T CB 0.494 69.360 68.868 -0.004 0.000 1.840 25 T HN 0.715 8.976 8.240 0.035 0.000 0.375 26 D N 2.995 123.396 120.400 0.003 0.000 2.389 26 D HA 0.082 4.723 4.640 0.003 0.000 0.247 26 D C -1.496 174.812 176.300 0.014 0.000 1.128 26 D CA 0.888 54.888 54.000 0.000 0.000 0.884 26 D CB 1.345 42.134 40.800 -0.019 0.000 1.194 26 D HN 0.010 8.376 8.370 -0.007 0.000 0.441 27 V N 2.142 122.069 119.914 0.022 0.000 3.114 27 V HA 0.620 4.902 4.120 0.028 -0.146 0.308 27 V C -1.771 174.337 176.094 0.024 0.000 1.168 27 V CA -2.401 59.919 62.300 0.033 0.000 1.015 27 V CB 3.722 35.582 31.823 0.062 0.000 1.050 27 V HN 0.092 8.293 8.190 0.017 0.000 0.433 28 T N 1.536 116.105 114.554 0.024 0.000 2.565 28 T HA 0.579 5.116 4.350 0.019 -0.176 0.266 28 T C 0.738 175.455 174.700 0.029 0.000 0.905 28 T CA -2.060 60.052 62.100 0.019 0.000 1.122 28 T CB 2.405 71.277 68.868 0.006 0.000 1.437 28 T HN 0.567 8.823 8.240 0.028 0.000 0.506 29 K N -0.121 120.293 120.400 0.024 0.000 2.148 29 K HA -0.266 4.079 4.320 0.043 0.000 0.204 29 K C -0.347 176.272 176.600 0.031 0.000 1.050 29 K CA 3.321 59.627 56.287 0.032 0.000 0.942 29 K CB -0.255 32.260 32.500 0.026 0.000 0.724 29 K HN 0.545 8.805 8.250 0.017 0.000 0.446 30 N N -6.659 112.048 118.700 0.011 0.000 1.938 30 N HA 0.160 4.887 4.740 -0.020 0.000 0.225 30 N C -1.258 174.236 175.510 -0.027 0.000 1.400 30 N CA -0.273 52.772 53.050 -0.008 0.000 0.772 30 N CB 1.791 40.281 38.487 0.004 0.000 1.124 30 N HN -0.587 7.777 8.380 0.008 0.020 0.513 31 S N 0.212 115.901 115.700 -0.018 0.000 2.578 31 S HA 0.599 5.188 4.470 -0.029 -0.137 0.301 31 S C -2.415 172.178 174.600 -0.010 0.000 1.091 31 S CA -0.254 57.931 58.200 -0.024 0.000 1.032 31 S CB 3.142 66.322 63.200 -0.034 0.000 1.064 31 S HN 0.303 8.609 8.310 -0.007 0.000 0.508 32 V N 1.376 121.282 119.914 -0.014 0.000 3.012 32 V HA 0.653 4.937 4.120 0.009 -0.159 0.307 32 V C -2.383 173.684 176.094 -0.046 0.000 1.166 32 V CA -2.396 59.905 62.300 0.002 0.000 0.974 32 V CB 4.335 36.208 31.823 0.082 0.000 1.040 32 V HN 0.345 8.515 8.190 -0.033 0.000 0.428 33 T N 9.139 123.674 114.554 -0.032 0.000 2.797 33 T HA 0.411 4.923 4.350 -0.046 -0.189 0.279 33 T C -1.226 173.472 174.700 -0.004 0.000 0.991 33 T CA -0.290 61.788 62.100 -0.035 0.000 0.979 33 T CB 1.224 70.064 68.868 -0.047 0.000 0.943 33 T HN 0.678 8.815 8.240 -0.007 0.099 0.444 34 L N 7.226 128.477 121.223 0.047 0.000 2.334 34 L HA 0.720 5.326 4.340 0.104 -0.204 0.276 34 L C -1.510 175.469 176.870 0.181 0.000 1.014 34 L CA -1.544 53.385 54.840 0.149 0.000 0.815 34 L CB 3.370 45.538 42.059 0.181 0.000 1.268 34 L HN 0.669 8.839 8.230 0.084 0.110 0.428 35 S N 1.955 117.737 115.700 0.137 0.000 2.521 35 S HA 0.844 5.238 4.470 -0.417 -0.174 0.295 35 S C -1.368 173.276 174.600 0.074 0.000 1.098 35 S CA -1.460 56.681 58.200 -0.099 0.000 0.999 35 S CB 2.562 65.697 63.200 -0.109 0.000 1.034 35 S HN -0.088 8.326 8.310 0.174 0.000 0.483 36 W N 2.392 123.639 121.300 -0.089 0.000 3.040 36 W HA 0.528 5.150 4.660 -0.064 0.000 0.344 36 W C -2.632 173.825 176.519 -0.104 0.000 1.201 36 W CA -1.529 55.759 57.345 -0.095 0.000 1.119 36 W CB 1.313 30.698 29.460 -0.125 0.000 1.478 36 W HN 0.565 8.093 8.180 -1.088 0.000 0.586 37 Q N -0.303 119.520 119.800 0.038 0.000 2.274 37 Q HA 0.494 4.752 4.340 -0.138 0.000 0.260 37 Q C -1.529 174.521 176.000 0.083 0.000 0.974 37 Q CA -3.202 52.588 55.803 -0.022 0.000 0.876 37 Q CB 1.222 29.959 28.738 -0.002 0.000 1.297 37 Q HN 0.391 8.763 8.270 0.169 0.000 0.446 38 P HA -0.004 4.504 4.420 0.146 0.000 0.275 38 P C -0.392 177.008 177.300 0.167 0.000 1.266 38 P CA -0.573 62.604 63.100 0.129 0.000 0.793 38 P CB 0.851 32.630 31.700 0.132 0.000 1.074 39 G N -1.701 107.250 108.800 0.253 0.000 2.611 39 G HA2 0.102 4.278 3.960 0.116 0.000 0.273 39 G HA3 0.102 4.304 3.960 0.179 -0.135 0.273 39 G C -1.100 173.868 174.900 0.112 0.000 1.305 39 G CA -0.885 44.314 45.100 0.165 0.000 1.010 39 G HN -0.335 8.213 8.290 0.429 0.000 0.509 40 T N 1.899 116.489 114.554 0.061 0.000 2.893 40 T HA 0.498 4.873 4.350 0.042 0.000 0.291 40 T C -1.874 172.830 174.700 0.007 0.000 1.028 40 T CA -2.977 59.143 62.100 0.033 0.000 0.995 40 T CB 1.359 70.238 68.868 0.019 0.000 1.051 40 T HN -0.404 7.865 8.240 0.049 0.000 0.470 41 P HA 0.062 4.462 4.420 -0.034 0.000 0.289 41 P C -1.289 175.990 177.300 -0.035 0.000 1.299 41 P CA -0.613 62.472 63.100 -0.024 0.000 0.766 41 P CB 1.313 33.000 31.700 -0.021 0.000 1.226 42 G N -1.154 107.618 108.800 -0.047 0.000 3.394 42 G HA2 0.150 4.078 3.960 -0.054 0.000 0.153 42 G HA3 0.150 4.057 3.960 -0.089 0.000 0.153 42 G C 0.163 175.031 174.900 -0.054 0.000 1.355 42 G CA 1.106 46.168 45.100 -0.063 0.000 1.281 42 G HN -0.272 7.991 8.290 -0.046 0.000 0.738 43 T N -0.267 114.248 114.554 -0.064 0.000 2.652 43 T HA -0.281 4.048 4.350 -0.034 0.000 0.267 43 T C 0.737 175.417 174.700 -0.034 0.000 1.039 43 T CA 2.465 64.538 62.100 -0.045 0.000 1.153 43 T CB -0.034 68.802 68.868 -0.052 0.000 0.863 43 T HN -0.157 8.034 8.240 -0.082 0.000 0.428 44 L N -0.890 120.309 121.223 -0.041 0.000 2.283 44 L HA 0.568 4.890 4.340 -0.030 0.000 0.259 44 L C -2.327 174.518 176.870 -0.042 0.000 1.027 44 L CA -3.471 51.346 54.840 -0.038 0.000 0.828 44 L CB 2.277 44.310 42.059 -0.042 0.000 1.380 44 L HN -0.640 7.560 8.230 -0.050 0.000 0.425 45 P HA 0.106 4.503 4.420 -0.039 0.000 0.276 45 P C -1.802 175.455 177.300 -0.071 0.000 1.261 45 P CA -0.888 62.185 63.100 -0.045 0.000 0.800 45 P CB 0.585 32.264 31.700 -0.035 0.000 1.066 46 A N -1.231 121.536 122.820 -0.088 0.000 2.310 46 A HA 0.007 4.323 4.320 -0.175 -0.102 0.299 46 A C -0.372 177.118 177.584 -0.157 0.000 1.147 46 A CA -0.685 51.259 52.037 -0.154 0.000 0.818 46 A CB 1.448 20.336 19.000 -0.187 0.000 1.096 46 A HN 0.082 8.193 8.150 -0.065 0.000 0.495 47 S N 1.571 117.146 115.700 -0.209 0.000 2.384 47 S HA 0.183 4.574 4.470 -0.132 0.000 0.217 47 S C -0.340 174.108 174.600 -0.253 0.000 1.041 47 S CA 0.995 59.077 58.200 -0.197 0.000 0.948 47 S CB 1.435 64.517 63.200 -0.196 0.000 0.872 47 S HN 0.805 8.850 8.310 -0.253 0.113 0.512 48 A N -3.622 118.966 122.820 -0.388 0.000 2.506 48 A HA 0.257 4.446 4.320 -0.218 0.000 0.305 48 A C -3.025 174.230 177.584 -0.550 0.000 1.166 48 A CA -0.308 51.512 52.037 -0.361 0.000 0.638 48 A CB 1.323 20.106 19.000 -0.362 0.000 1.336 48 A HN -0.753 7.135 8.150 -0.437 0.000 0.493 49 Y N -4.389 115.863 120.300 -0.080 0.000 2.598 49 Y HA 0.860 5.487 4.550 -0.097 -0.135 0.340 49 Y C -0.376 175.459 175.900 -0.109 0.000 1.038 49 Y CA -1.272 56.782 58.100 -0.077 0.000 1.100 49 Y CB 4.349 42.814 38.460 0.007 0.000 1.281 49 Y HN 0.247 8.533 8.280 0.074 0.038 0.488 50 I N -1.754 118.831 120.570 0.024 0.000 2.797 50 I HA 0.385 4.652 4.170 -0.034 -0.117 0.307 50 I C -1.269 174.768 176.117 -0.133 0.000 1.033 50 I CA -1.616 59.661 61.300 -0.038 0.000 1.071 50 I CB 4.483 42.470 38.000 -0.022 0.000 1.255 50 I HN 0.905 9.037 8.210 0.049 0.107 0.445 51 I N 2.488 122.968 120.570 -0.150 0.000 2.465 51 I HA 0.563 4.778 4.170 -0.199 -0.164 0.291 51 I C -1.290 174.848 176.117 0.035 0.000 1.014 51 I CA -1.272 59.941 61.300 -0.146 0.000 1.093 51 I CB 3.029 40.885 38.000 -0.240 0.000 1.267 51 I HN 0.360 8.511 8.210 -0.098 0.000 0.431 52 E N 4.945 125.224 120.200 0.132 0.000 2.232 52 E HA 0.910 5.576 4.350 0.283 -0.147 0.264 52 E C -1.473 175.476 176.600 0.581 0.000 0.973 52 E CA -2.179 54.415 56.400 0.324 0.000 0.849 52 E CB 3.922 33.816 29.700 0.324 0.000 1.198 52 E HN 0.640 9.050 8.360 0.084 0.000 0.407 53 A N -0.520 122.655 122.820 0.592 0.000 2.527 53 A HA 0.779 5.558 4.320 0.467 -0.179 0.293 53 A C -2.805 174.874 177.584 0.159 0.000 1.117 53 A CA -1.972 50.314 52.037 0.415 0.000 0.723 53 A CB 4.332 23.495 19.000 0.272 0.000 1.313 53 A HN 0.762 9.213 8.150 0.500 0.000 0.411 54 F N -0.242 119.397 119.950 -0.518 0.000 2.608 54 F HA 0.641 4.968 4.527 -0.565 -0.139 0.309 54 F C -2.408 173.033 175.800 -0.599 0.000 1.103 54 F CA -0.907 56.595 58.000 -0.830 0.000 0.954 54 F CB 4.250 42.033 39.000 -2.029 0.000 1.267 54 F HN -0.253 7.922 8.300 -0.208 0.000 0.444 55 S N 5.159 120.363 115.700 -0.828 0.000 2.626 55 S HA 0.176 4.345 4.470 -0.500 0.000 0.275 55 S C -0.902 173.233 174.600 -0.775 0.000 1.175 55 S CA -0.199 57.580 58.200 -0.702 0.000 0.982 55 S CB 2.547 65.278 63.200 -0.782 0.000 1.093 55 S HN 0.520 8.177 8.310 -1.088 0.000 0.472 56 Q N 4.952 124.395 119.800 -0.594 0.000 2.170 56 Q HA -0.242 3.724 4.340 -0.624 0.000 0.203 56 Q C 0.280 176.078 176.000 -0.337 0.000 0.976 56 Q CA 2.905 58.436 55.803 -0.454 0.000 0.858 56 Q CB 0.082 28.688 28.738 -0.220 0.000 0.907 56 Q HN 0.541 8.568 8.270 -0.406 0.000 0.433 57 S N -3.455 112.059 115.700 -0.311 0.000 2.710 57 S HA -0.011 4.347 4.470 -0.187 0.000 0.224 57 S C -0.753 173.707 174.600 -0.234 0.000 0.948 57 S CA 1.211 59.269 58.200 -0.237 0.000 0.949 57 S CB -0.696 62.377 63.200 -0.212 0.000 0.778 57 S HN -0.074 8.015 8.310 -0.343 0.016 0.498 58 V N 0.655 120.402 119.914 -0.279 0.000 3.668 58 V HA 0.017 4.056 4.120 -0.135 0.000 0.199 58 V C -1.141 174.841 176.094 -0.187 0.000 1.241 58 V CA 0.125 62.303 62.300 -0.203 0.000 1.308 58 V CB 1.576 33.272 31.823 -0.211 0.000 1.411 58 V HN -0.418 7.474 8.190 -0.351 0.087 0.535 59 S N -2.883 112.661 115.700 -0.261 0.000 2.541 59 S HA 0.192 4.550 4.470 -0.187 0.000 0.271 59 S C -1.469 172.898 174.600 -0.388 0.000 1.133 59 S CA -1.327 56.731 58.200 -0.237 0.000 0.876 59 S CB 1.848 64.957 63.200 -0.152 0.000 1.105 59 S HN -0.553 7.538 8.310 -0.365 0.000 0.470 60 N N 3.184 121.699 118.700 -0.310 0.000 2.609 60 N HA -0.115 4.324 4.740 -0.502 0.000 0.190 60 N C -0.304 175.001 175.510 -0.341 0.000 1.157 60 N CA 1.170 54.011 53.050 -0.349 0.000 0.918 60 N CB -0.006 38.383 38.487 -0.165 0.000 0.978 60 N HN 0.323 8.579 8.380 -0.207 0.000 0.448 61 S N -0.547 114.979 115.700 -0.291 0.000 2.651 61 S HA 0.110 4.627 4.470 0.078 0.000 0.291 61 S C -1.090 173.489 174.600 -0.036 0.000 1.141 61 S CA -0.083 58.082 58.200 -0.059 0.000 1.027 61 S CB 1.816 65.016 63.200 -0.001 0.000 1.043 61 S HN -0.933 7.101 8.310 -0.289 0.102 0.530 62 W N 1.373 122.849 121.300 0.293 0.000 2.216 62 W HA 0.015 5.037 4.660 0.346 -0.154 0.326 62 W C 0.209 176.803 176.519 0.126 0.000 1.319 62 W CA 0.504 58.007 57.345 0.264 0.000 1.213 62 W CB 0.559 30.137 29.460 0.197 0.000 1.171 62 W HN 0.201 8.663 8.180 0.469 0.000 0.557 63 Q N 1.932 121.935 119.800 0.340 0.000 2.451 63 Q HA 0.496 4.955 4.340 0.198 0.000 0.281 63 Q C -0.591 175.550 176.000 0.235 0.000 1.099 63 Q CA -1.546 54.391 55.803 0.223 0.000 0.806 63 Q CB 4.120 32.937 28.738 0.133 0.000 1.419 63 Q HN 0.764 9.264 8.270 0.383 0.000 0.427 64 T N 3.465 118.117 114.554 0.162 0.000 2.888 64 T HA -0.076 4.477 4.350 0.134 -0.122 0.301 64 T C 0.125 174.901 174.700 0.128 0.000 1.001 64 T CA 2.247 64.424 62.100 0.128 0.000 1.147 64 T CB -0.012 68.907 68.868 0.085 0.000 0.931 64 T HN 0.330 8.651 8.240 0.135 0.000 0.541 65 V N 0.842 120.835 119.914 0.131 0.000 3.411 65 V HA 0.346 4.543 4.120 0.128 0.000 0.287 65 V C -1.755 174.388 176.094 0.082 0.000 1.543 65 V CA -1.447 60.937 62.300 0.140 0.000 1.028 65 V CB 1.148 33.110 31.823 0.232 0.000 0.840 65 V HN 0.461 8.725 8.190 0.123 0.000 0.435 66 A N -1.572 121.239 122.820 -0.016 0.000 2.572 66 A HA 0.328 4.630 4.320 -0.031 0.000 0.295 66 A C -2.627 174.909 177.584 -0.080 0.000 1.072 66 A CA -0.277 51.684 52.037 -0.127 0.000 0.691 66 A CB 2.634 21.296 19.000 -0.564 0.000 1.291 66 A HN -0.621 7.532 8.150 0.005 0.000 0.404 67 N N 1.661 120.345 118.700 -0.027 0.000 2.235 67 N HA 0.052 4.838 4.740 0.077 0.000 0.293 67 N C -0.687 174.917 175.510 0.158 0.000 1.083 67 N CA 0.074 53.168 53.050 0.073 0.000 0.801 67 N CB 2.475 41.002 38.487 0.067 0.000 1.559 67 N HN 0.137 8.500 8.380 -0.028 0.000 0.472 68 H N -1.610 117.450 119.070 -0.016 0.000 2.713 68 H HA -0.435 4.150 4.556 -0.004 -0.031 0.311 68 H C -1.319 174.032 175.328 0.037 0.000 1.175 68 H CA 1.180 57.231 56.048 0.005 0.000 1.143 68 H CB -2.132 27.633 29.762 0.006 0.000 1.434 68 H HN 0.165 8.591 8.280 0.244 0.000 0.418 69 V N -0.824 119.152 119.914 0.104 0.000 2.521 69 V HA -0.165 4.025 4.120 0.117 0.000 0.286 69 V C -0.149 176.088 176.094 0.237 0.000 1.034 69 V CA 1.421 63.800 62.300 0.131 0.000 1.045 69 V CB 0.274 32.126 31.823 0.048 0.000 0.974 69 V HN 0.179 8.301 8.190 0.078 0.115 0.480 70 K N 5.642 126.169 120.400 0.211 0.000 2.440 70 K HA 0.184 4.635 4.320 0.219 0.000 0.206 70 K C -0.498 176.211 176.600 0.182 0.000 1.025 70 K CA 0.266 56.669 56.287 0.193 0.000 1.135 70 K CB 0.633 33.207 32.500 0.123 0.000 0.856 70 K HN 0.547 8.911 8.250 0.190 0.000 0.502 71 T N -1.206 113.461 114.554 0.187 0.000 2.858 71 T HA 0.242 4.598 4.350 0.010 0.000 0.285 71 T C -0.854 173.779 174.700 -0.112 0.000 1.052 71 T CA -2.566 59.562 62.100 0.046 0.000 1.009 71 T CB 1.502 70.398 68.868 0.046 0.000 1.241 71 T HN -0.610 7.716 8.240 0.263 0.072 0.542 72 T N -1.912 112.372 114.554 -0.450 0.000 3.010 72 T HA 0.188 3.566 4.350 -1.620 0.000 0.257 72 T C -1.813 171.999 174.700 -1.481 0.000 1.020 72 T CA -0.246 61.175 62.100 -1.132 0.000 0.938 72 T CB 0.850 69.291 68.868 -0.711 0.000 1.049 72 T HN 0.088 8.139 8.240 -0.315 0.000 0.522 73 L N 1.966 122.735 121.223 -0.756 0.000 2.439 73 L HA 0.644 4.848 4.340 -0.556 -0.198 0.270 73 L C -2.213 174.593 176.870 -0.107 0.000 0.972 73 L CA -0.023 54.546 54.840 -0.451 0.000 0.836 73 L CB 2.689 44.580 42.059 -0.280 0.000 1.255 73 L HN -0.833 7.134 8.230 -0.439 0.000 0.404 74 Y N 7.841 128.097 120.300 -0.073 0.000 2.362 74 Y HA 0.254 4.808 4.550 0.008 0.000 0.326 74 Y C -1.374 174.534 175.900 0.014 0.000 1.083 74 Y CA -0.582 57.547 58.100 0.049 0.000 1.073 74 Y CB 4.138 42.736 38.460 0.230 0.000 1.211 74 Y HN 0.973 9.330 8.280 0.128 0.000 0.433 75 T N 10.326 124.635 114.554 -0.408 0.000 2.771 75 T HA -0.112 4.320 4.350 -0.154 -0.175 0.277 75 T C -0.144 174.356 174.700 -0.333 0.000 0.919 75 T CA 1.594 63.504 62.100 -0.316 0.000 1.163 75 T CB -0.540 68.153 68.868 -0.292 0.000 0.876 75 T HN 0.351 8.285 8.240 -0.509 0.000 0.545 76 V N 6.979 126.881 119.914 -0.020 0.000 2.872 76 V HA -0.263 4.022 4.120 0.276 0.000 0.307 76 V C -0.667 175.431 176.094 0.006 0.000 1.072 76 V CA 2.091 64.438 62.300 0.078 0.000 1.148 76 V CB -0.047 31.750 31.823 -0.042 0.000 0.954 76 V HN 0.774 8.935 8.190 -0.048 0.000 0.490 77 R N 4.507 125.032 120.500 0.040 0.000 2.846 77 R HA 0.253 4.694 4.340 -0.015 -0.110 0.263 77 R C -0.213 176.095 176.300 0.014 0.000 1.080 77 R CA -1.393 54.712 56.100 0.008 0.000 0.961 77 R CB 3.851 34.154 30.300 0.004 0.000 1.231 77 R HN 0.313 8.643 8.270 0.099 0.000 0.465 78 G N -1.128 107.675 108.800 0.005 0.000 2.162 78 G HA2 -0.341 3.629 3.960 0.017 0.000 0.260 78 G HA3 -0.341 3.637 3.960 0.030 0.000 0.260 78 G C -0.000 174.903 174.900 0.006 0.000 0.976 78 G CA 0.436 45.545 45.100 0.015 0.000 0.655 78 G HN 0.251 8.541 8.290 -0.001 0.000 0.533 79 L N -1.632 119.564 121.223 -0.045 0.000 2.475 79 L HA -0.106 4.195 4.340 -0.066 0.000 0.212 79 L C 0.047 176.943 176.870 0.044 0.000 1.204 79 L CA 0.226 55.002 54.840 -0.107 0.000 0.843 79 L CB 0.568 42.366 42.059 -0.435 0.000 1.360 79 L HN -0.172 7.883 8.230 -0.054 0.142 0.527 80 R N -1.607 119.004 120.500 0.184 0.000 2.445 80 R HA 0.475 4.879 4.340 0.107 0.000 0.308 80 R C -2.229 174.177 176.300 0.176 0.000 0.961 80 R CA -3.349 52.859 56.100 0.179 0.000 0.862 80 R CB 0.799 31.211 30.300 0.188 0.000 1.144 80 R HN -0.185 8.270 8.270 0.308 0.000 0.447 81 P HA -0.105 4.493 4.420 0.092 -0.123 0.269 81 P C 0.228 177.578 177.300 0.083 0.000 1.217 81 P CA -0.054 63.097 63.100 0.084 0.000 0.783 81 P CB 0.478 32.209 31.700 0.051 0.000 0.898 82 N N -1.500 117.244 118.700 0.073 0.000 2.686 82 N HA -0.413 4.414 4.740 0.054 -0.055 0.249 82 N C -1.383 174.149 175.510 0.038 0.000 1.082 82 N CA 1.627 54.707 53.050 0.051 0.000 0.725 82 N CB -0.467 38.037 38.487 0.028 0.000 1.009 82 N HN 0.261 8.591 8.380 0.074 0.094 0.545 83 T N -0.100 114.498 114.554 0.073 0.000 2.841 83 T HA 0.214 4.516 4.350 -0.081 0.000 0.283 83 T C -0.997 173.674 174.700 -0.047 0.000 1.000 83 T CA -0.557 61.531 62.100 -0.021 0.000 0.977 83 T CB 2.462 71.323 68.868 -0.012 0.000 0.979 83 T HN 0.066 8.372 8.240 0.148 0.023 0.446 84 I N 4.442 124.892 120.570 -0.199 0.000 2.696 84 I HA 0.277 4.630 4.170 -0.022 -0.196 0.284 84 I C -0.294 175.501 176.117 -0.537 0.000 1.129 84 I CA -1.040 60.145 61.300 -0.190 0.000 1.410 84 I CB 0.070 37.981 38.000 -0.149 0.000 1.399 84 I HN 0.587 8.666 8.210 -0.217 0.000 0.579 85 Y N 2.533 122.740 120.300 -0.156 0.000 2.534 85 Y HA 0.699 5.209 4.550 -0.292 -0.135 0.345 85 Y C -1.113 174.571 175.900 -0.360 0.000 1.031 85 Y CA -1.383 56.519 58.100 -0.330 0.000 1.022 85 Y CB 4.319 42.455 38.460 -0.540 0.000 1.292 85 Y HN 0.561 8.841 8.280 0.001 0.000 0.459 86 L N -1.981 119.084 121.223 -0.262 0.000 2.332 86 L HA 0.220 4.526 4.340 -0.056 0.000 0.269 86 L C -0.952 175.753 176.870 -0.274 0.000 1.016 86 L CA -0.861 53.894 54.840 -0.142 0.000 0.809 86 L CB 2.761 44.823 42.059 0.005 0.000 1.280 86 L HN 0.512 8.579 8.230 -0.271 0.000 0.447 87 F N -2.227 117.944 119.950 0.368 0.000 2.591 87 F HA 0.686 5.684 4.527 0.440 -0.208 0.309 87 F C -1.014 174.912 175.800 0.211 0.000 1.098 87 F CA -1.215 56.980 58.000 0.325 0.000 0.937 87 F CB 3.872 42.973 39.000 0.169 0.000 1.250 87 F HN 0.124 8.637 8.300 0.356 0.000 0.447 88 M N -0.646 119.102 119.600 0.248 0.000 2.572 88 M HA 0.500 4.953 4.480 -0.045 0.000 0.299 88 M C -1.801 174.405 176.300 -0.157 0.000 1.205 88 M CA -0.657 54.601 55.300 -0.071 0.000 0.876 88 M CB 4.727 37.123 32.600 -0.341 0.000 1.728 88 M HN 0.552 9.043 8.290 0.336 0.000 0.458 89 V N 0.417 120.152 119.914 -0.298 0.000 2.612 89 V HA 0.479 4.471 4.120 -0.452 -0.144 0.301 89 V C -1.188 174.753 176.094 -0.255 0.000 1.046 89 V CA -1.465 60.563 62.300 -0.452 0.000 0.946 89 V CB 1.961 33.230 31.823 -0.923 0.000 1.003 89 V HN 0.711 8.742 8.190 -0.264 0.000 0.459 90 R N 2.761 123.168 120.500 -0.155 0.000 2.628 90 R HA 0.419 4.711 4.340 -0.079 0.000 0.288 90 R C -1.827 174.497 176.300 0.040 0.000 0.980 90 R CA -1.869 54.188 56.100 -0.071 0.000 0.891 90 R CB 4.912 35.154 30.300 -0.097 0.000 1.188 90 R HN 0.655 8.728 8.270 -0.163 0.099 0.450 91 A N 4.140 126.965 122.820 0.008 0.000 2.302 91 A HA 0.529 4.669 4.320 -0.465 -0.099 0.285 91 A C -1.756 175.688 177.584 -0.234 0.000 1.105 91 A CA -1.232 50.681 52.037 -0.207 0.000 0.816 91 A CB 2.087 20.987 19.000 -0.166 0.000 1.067 91 A HN 0.259 8.395 8.150 -0.024 0.000 0.489 92 I N -0.325 120.037 120.570 -0.348 0.000 2.646 92 I HA 0.635 4.833 4.170 -0.185 -0.139 0.299 92 I C -1.490 174.473 176.117 -0.257 0.000 1.036 92 I CA -1.410 59.731 61.300 -0.264 0.000 1.074 92 I CB 4.057 41.879 38.000 -0.296 0.000 1.258 92 I HN 0.654 8.531 8.210 -0.554 0.000 0.430 93 N N 6.462 125.058 118.700 -0.174 0.000 2.972 93 N HA 0.465 5.190 4.740 -0.152 -0.077 0.262 93 N C -2.166 173.288 175.510 -0.093 0.000 1.478 93 N CA -1.656 51.313 53.050 -0.135 0.000 0.841 93 N CB -0.276 38.142 38.487 -0.114 0.000 1.512 93 N HN -0.058 8.236 8.380 -0.143 0.000 0.548 94 P HA 0.017 4.414 4.420 -0.038 0.000 0.236 94 P C -0.956 176.324 177.300 -0.034 0.000 1.172 94 P CA 1.711 64.785 63.100 -0.043 0.000 0.759 94 P CB -0.049 31.630 31.700 -0.035 0.000 0.843 95 Q N -5.696 114.080 119.800 -0.041 0.000 2.210 95 Q HA 0.196 4.521 4.340 -0.024 0.000 0.252 95 Q C 0.043 176.023 176.000 -0.034 0.000 0.811 95 Q CA -0.119 55.665 55.803 -0.032 0.000 0.953 95 Q CB 3.105 31.823 28.738 -0.033 0.000 1.136 95 Q HN 0.137 8.662 8.270 -0.054 -0.288 0.491 96 G N -1.257 107.517 108.800 -0.044 0.000 2.320 96 G HA2 0.054 3.994 3.960 -0.033 0.000 0.296 96 G HA3 0.054 3.989 3.960 -0.043 0.000 0.296 96 G C -3.236 171.627 174.900 -0.062 0.000 1.306 96 G CA 0.496 45.569 45.100 -0.044 0.000 0.836 96 G HN -0.523 7.931 8.290 -0.056 -0.197 0.517 97 L N -1.722 119.465 121.223 -0.059 0.000 2.399 97 L HA 0.427 4.852 4.340 -0.095 -0.142 0.266 97 L C 0.426 177.251 176.870 -0.075 0.000 1.114 97 L CA -0.157 54.637 54.840 -0.076 0.000 0.804 97 L CB 1.360 43.379 42.059 -0.068 0.000 1.146 97 L HN 0.109 8.309 8.230 -0.048 0.000 0.451 98 S N 1.142 116.792 115.700 -0.083 0.000 2.608 98 S HA -0.048 4.382 4.470 -0.066 0.000 0.261 98 S C 0.196 174.753 174.600 -0.071 0.000 1.314 98 S CA -0.292 57.866 58.200 -0.071 0.000 0.992 98 S CB 1.514 64.677 63.200 -0.061 0.000 0.935 98 S HN 0.516 8.659 8.310 -0.097 0.109 0.564 99 D N 0.057 120.418 120.400 -0.064 0.000 2.563 99 D HA -0.079 4.514 4.640 -0.078 0.000 0.229 99 D C -0.913 175.337 176.300 -0.084 0.000 1.159 99 D CA 1.249 55.206 54.000 -0.071 0.000 0.869 99 D CB -0.651 40.114 40.800 -0.058 0.000 1.203 99 D HN 0.484 8.820 8.370 -0.057 0.000 0.478 100 P HA 0.032 4.367 4.420 -0.143 0.000 0.274 100 P C -0.736 176.496 177.300 -0.113 0.000 1.246 100 P CA -0.609 62.405 63.100 -0.145 0.000 0.795 100 P CB 0.958 32.527 31.700 -0.218 0.000 1.006 101 S N 2.259 117.883 115.700 -0.125 0.000 2.596 101 S HA -0.001 4.550 4.470 -0.063 -0.119 0.260 101 S C -1.224 173.320 174.600 -0.093 0.000 1.336 101 S CA -0.708 57.434 58.200 -0.098 0.000 0.993 101 S CB -0.126 62.997 63.200 -0.128 0.000 0.923 101 S HN 0.092 8.306 8.310 -0.161 0.000 0.567 102 P HA -0.119 4.277 4.420 -0.041 0.000 0.266 102 P C -0.854 176.429 177.300 -0.027 0.000 1.186 102 P CA 0.430 63.510 63.100 -0.034 0.000 0.767 102 P CB 0.482 32.181 31.700 -0.003 0.000 0.820 103 M N 3.180 122.777 119.600 -0.004 0.000 2.245 103 M HA -0.306 4.381 4.480 0.065 -0.168 0.344 103 M C 1.564 177.923 176.300 0.098 0.000 1.170 103 M CA 1.075 56.413 55.300 0.063 0.000 1.135 103 M CB 0.780 33.439 32.600 0.099 0.000 1.574 103 M HN 0.087 8.370 8.290 -0.011 0.000 0.452 104 S N 2.669 118.467 115.700 0.163 0.000 2.440 104 S HA -0.277 4.287 4.470 0.156 0.000 0.240 104 S C -0.267 174.427 174.600 0.155 0.000 1.014 104 S CA 2.568 60.883 58.200 0.192 0.000 0.980 104 S CB 0.458 63.861 63.200 0.339 0.000 0.775 104 S HN 0.366 8.801 8.310 0.209 0.000 0.499 105 D N -0.827 119.652 120.400 0.132 0.000 10.847 105 D HA -0.180 4.510 4.640 0.083 0.000 0.350 105 D C -2.664 173.699 176.300 0.104 0.000 3.129 105 D CA 1.341 55.400 54.000 0.098 0.000 2.659 105 D CB 0.321 41.166 40.800 0.076 0.000 1.194 105 D HN -0.155 8.226 8.370 0.142 0.074 0.939 106 P HA -0.084 4.559 4.420 0.034 -0.202 0.269 106 P C -0.873 176.473 177.300 0.077 0.000 1.252 106 P CA -0.181 62.948 63.100 0.048 0.000 0.780 106 P CB 0.527 32.236 31.700 0.014 0.000 0.829 107 V N 5.421 125.406 119.914 0.119 0.000 3.133 107 V HA 0.115 4.315 4.120 0.133 0.000 0.305 107 V C -1.684 174.490 176.094 0.134 0.000 1.084 107 V CA -1.164 61.229 62.300 0.156 0.000 1.089 107 V CB 2.582 34.559 31.823 0.256 0.000 1.073 107 V HN 0.688 8.940 8.190 0.102 0.000 0.477 108 R N 3.525 124.102 120.500 0.129 0.000 2.534 108 R HA 0.365 4.943 4.340 0.136 -0.156 0.301 108 R C 0.209 176.598 176.300 0.148 0.000 0.961 108 R CA -1.763 54.411 56.100 0.125 0.000 0.871 108 R CB 2.590 32.934 30.300 0.073 0.000 1.170 108 R HN 0.239 8.583 8.270 0.124 0.000 0.446 109 T N 4.000 118.665 114.554 0.185 0.000 2.734 109 T HA -0.028 4.395 4.350 0.121 0.000 0.314 109 T C 0.200 174.955 174.700 0.091 0.000 1.057 109 T CA 0.296 62.478 62.100 0.138 0.000 1.047 109 T CB 1.057 70.021 68.868 0.161 0.000 0.991 109 T HN 0.099 8.480 8.240 0.235 0.000 0.540 110 Q N 0.161 120.001 119.800 0.068 0.000 2.495 110 Q HA -0.099 4.270 4.340 0.048 0.000 0.556 110 Q C -0.707 175.320 176.000 0.044 0.000 1.059 110 Q CA 2.338 58.171 55.803 0.049 0.000 0.593 110 Q CB 0.851 29.612 28.738 0.038 0.000 4.372 110 Q HN 0.332 8.537 8.270 0.064 0.103 0.292 111 D N -5.928 114.493 120.400 0.035 0.000 2.615 111 D HA 0.121 4.782 4.640 0.035 0.000 0.267 111 D C -0.975 175.340 176.300 0.025 0.000 1.236 111 D CA -0.887 53.131 54.000 0.030 0.000 0.839 111 D CB 2.682 43.495 40.800 0.023 0.000 1.380 111 D HN -0.065 8.324 8.370 0.031 0.000 0.433 112 S N 0.849 116.562 115.700 0.022 0.000 2.743 112 S HA 0.027 4.508 4.470 0.018 0.000 0.230 112 S C 0.534 175.143 174.600 0.014 0.000 0.950 112 S CA 0.715 58.926 58.200 0.018 0.000 0.976 112 S CB -0.154 63.057 63.200 0.018 0.000 0.779 112 S HN 0.330 8.653 8.310 0.022 0.000 0.487 113 G N 2.368 111.176 108.800 0.013 0.000 2.616 113 G HA2 0.284 4.250 3.960 0.009 0.000 0.268 113 G HA3 0.284 4.251 3.960 0.010 0.000 0.268 113 G C -0.844 174.062 174.900 0.010 0.000 1.213 113 G CA -1.447 43.659 45.100 0.010 0.000 0.926 113 G HN -0.255 7.941 8.290 0.015 0.103 0.523 114 P HA 0.032 4.456 4.420 0.006 0.000 0.230 114 P C -0.896 176.408 177.300 0.007 0.000 1.168 114 P CA 0.177 63.281 63.100 0.006 0.000 0.793 114 P CB 0.370 32.073 31.700 0.005 0.000 0.851 115 S N -0.634 115.071 115.700 0.008 0.000 3.631 115 S HA -0.153 4.322 4.470 0.008 0.000 0.366 115 S C -0.676 173.927 174.600 0.006 0.000 0.993 115 S CA 0.220 58.425 58.200 0.008 0.000 1.167 115 S CB -0.798 62.408 63.200 0.010 0.000 0.909 115 S HN -0.103 8.212 8.310 0.008 0.000 0.478 116 S N 1.514 117.217 115.700 0.005 0.000 2.429 116 S HA 0.099 4.572 4.470 0.004 0.000 0.292 116 S C -0.210 174.393 174.600 0.005 0.000 1.183 116 S CA 0.811 59.013 58.200 0.004 0.000 1.088 116 S CB -0.337 62.865 63.200 0.003 0.000 1.018 116 S HN -0.050 8.263 8.310 0.005 0.000 0.511 117 G N 0.000 108.803 108.800 0.005 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 117 G CA 0.000 45.103 45.100 0.005 0.000 0.502 117 G HN 0.000 8.293 8.290 0.004 0.000 0.925