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 1wgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAA PLCVKVEFGG GAELLFDGVK KHQVALPGQE EPWDIRNLLV DATA SEQUENCE WIKKNLLKER PELFIQGDSV RPGILVLIND ADWELLGELD YQLQDQDSIL DATA SEQUENCE FISTLHGGSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 2.875 118.577 115.700 0.004 0.000 2.549 2 S HA 0.275 4.748 4.470 0.005 0.000 0.297 2 S C 0.619 175.221 174.600 0.004 0.000 1.115 2 S CA -0.497 57.706 58.200 0.005 0.000 1.059 2 S CB 1.609 64.812 63.200 0.005 0.000 1.046 2 S HN -0.162 8.150 8.310 0.004 0.000 0.506 3 S N 1.525 117.228 115.700 0.005 0.000 3.749 3 S HA -0.184 4.290 4.470 0.005 0.000 0.348 3 S C 0.848 175.450 174.600 0.004 0.000 1.045 3 S CA 0.353 58.556 58.200 0.005 0.000 1.051 3 S CB -0.365 62.837 63.200 0.004 0.000 0.898 3 S HN 0.378 8.691 8.310 0.006 0.000 0.472 4 G N 0.659 109.462 108.800 0.004 0.000 2.605 4 G HA2 0.011 3.973 3.960 0.003 0.000 0.215 4 G HA3 0.011 3.973 3.960 0.003 0.000 0.215 4 G C -0.633 174.268 174.900 0.003 0.000 1.279 4 G CA 0.192 45.294 45.100 0.003 0.000 0.831 4 G HN 0.264 8.557 8.290 0.005 0.000 0.560 5 S N 0.111 115.813 115.700 0.004 0.000 2.632 5 S HA 0.161 4.633 4.470 0.003 0.000 0.289 5 S C -1.616 172.987 174.600 0.005 0.000 1.115 5 S CA -0.416 57.786 58.200 0.004 0.000 0.889 5 S CB 1.896 65.097 63.200 0.002 0.000 1.116 5 S HN -0.107 8.205 8.310 0.004 0.000 0.486 6 S N 1.136 116.839 115.700 0.005 0.000 2.614 6 S HA 0.165 4.640 4.470 0.008 0.000 0.275 6 S C -1.078 173.527 174.600 0.007 0.000 1.161 6 S CA 0.753 58.957 58.200 0.007 0.000 0.969 6 S CB 1.061 64.265 63.200 0.007 0.000 1.059 6 S HN 0.205 8.517 8.310 0.004 0.000 0.482 7 G N 3.381 112.187 108.800 0.009 0.000 3.268 7 G HA2 -0.135 3.831 3.960 0.011 0.000 0.233 7 G HA3 -0.135 3.829 3.960 0.007 0.000 0.233 7 G C -1.225 173.682 174.900 0.012 0.000 3.485 7 G CA -0.249 44.856 45.100 0.010 0.000 0.718 7 G HN 0.154 8.450 8.290 0.011 0.000 0.371 8 M N 2.175 121.785 119.600 0.017 0.000 2.094 8 M HA 0.064 4.556 4.480 0.018 0.000 0.348 8 M C -0.368 175.950 176.300 0.029 0.000 1.267 8 M CA -0.647 54.666 55.300 0.022 0.000 1.125 8 M CB 0.148 32.764 32.600 0.026 0.000 1.527 8 M HN -0.140 8.160 8.290 0.017 0.000 0.447 9 A N 4.131 126.970 122.820 0.031 0.000 2.644 9 A HA -0.226 4.114 4.320 0.032 0.000 0.230 9 A C -0.415 177.200 177.584 0.053 0.000 1.080 9 A CA 0.544 52.605 52.037 0.040 0.000 0.773 9 A CB 0.597 19.626 19.000 0.047 0.000 1.007 9 A HN 0.368 8.532 8.150 0.024 0.000 0.512 10 A N 0.228 123.078 122.820 0.050 0.000 2.264 10 A HA 0.247 4.596 4.320 0.048 0.000 0.304 10 A C -1.722 175.898 177.584 0.061 0.000 1.100 10 A CA -2.191 49.874 52.037 0.048 0.000 0.839 10 A CB 0.202 19.221 19.000 0.031 0.000 1.121 10 A HN 0.163 8.340 8.150 0.044 0.000 0.496 11 P HA -0.008 4.598 4.420 0.056 -0.153 0.271 11 P C -1.387 175.905 177.300 -0.013 0.000 1.226 11 P CA -0.287 62.829 63.100 0.026 0.000 0.765 11 P CB 0.133 31.838 31.700 0.009 0.000 0.835 12 L N 0.863 122.059 121.223 -0.046 0.000 2.360 12 L HA 0.420 4.738 4.340 -0.037 0.000 0.271 12 L C -1.183 175.596 176.870 -0.151 0.000 1.057 12 L CA -0.694 54.105 54.840 -0.069 0.000 0.803 12 L CB 1.826 43.867 42.059 -0.030 0.000 1.207 12 L HN -0.110 8.092 8.230 -0.047 0.000 0.445 13 C N 1.346 120.578 119.300 -0.114 0.000 2.417 13 C HA 0.785 5.305 4.460 -0.198 -0.179 0.324 13 C C -1.193 173.727 174.990 -0.117 0.000 1.240 13 C CA -2.688 56.249 59.018 -0.134 0.000 1.632 13 C CB 1.908 29.598 27.740 -0.083 0.000 2.241 13 C HN 0.359 8.546 8.230 -0.072 0.000 0.499 14 V N -2.833 116.992 119.914 -0.148 0.000 2.841 14 V HA 0.586 4.733 4.120 -0.072 -0.069 0.310 14 V C -2.027 174.020 176.094 -0.078 0.000 1.090 14 V CA -2.350 59.887 62.300 -0.106 0.000 0.930 14 V CB 3.327 35.078 31.823 -0.120 0.000 1.014 14 V HN 0.955 8.911 8.190 -0.199 0.115 0.425 15 K N 5.397 125.769 120.400 -0.046 0.000 2.263 15 K HA 0.247 4.686 4.320 -0.003 -0.122 0.282 15 K C -0.776 175.816 176.600 -0.013 0.000 1.089 15 K CA -0.317 55.959 56.287 -0.020 0.000 0.907 15 K CB 0.476 32.963 32.500 -0.022 0.000 1.148 15 K HN -0.145 8.077 8.250 -0.046 0.000 0.470 16 V N 6.329 126.263 119.914 0.033 0.000 2.439 16 V HA 0.571 4.914 4.120 -0.041 -0.248 0.282 16 V C -1.455 174.680 176.094 0.068 0.000 1.039 16 V CA -0.598 61.709 62.300 0.011 0.000 0.913 16 V CB 1.777 33.611 31.823 0.018 0.000 0.983 16 V HN 0.685 8.917 8.190 0.070 0.000 0.460 17 E N 6.264 126.391 120.200 -0.122 0.000 2.272 17 E HA 0.764 5.427 4.350 0.249 -0.164 0.269 17 E C -1.863 174.598 176.600 -0.231 0.000 0.877 17 E CA -2.326 54.065 56.400 -0.016 0.000 0.755 17 E CB 4.291 33.979 29.700 -0.021 0.000 1.192 17 E HN 0.491 8.722 8.360 -0.217 0.000 0.422 18 F N 3.207 123.237 119.950 0.133 0.000 2.495 18 F HA 0.757 5.582 4.527 0.152 -0.206 0.327 18 F C 0.676 176.540 175.800 0.107 0.000 1.103 18 F CA -1.678 56.390 58.000 0.113 0.000 0.949 18 F CB 2.727 41.733 39.000 0.010 0.000 1.142 18 F HN -0.252 8.365 8.300 0.529 0.000 0.457 19 G N 1.016 109.971 108.800 0.258 0.000 2.394 19 G HA2 -0.205 3.830 3.960 0.125 0.000 0.256 19 G HA3 -0.205 3.845 3.960 0.150 0.000 0.256 19 G C -0.826 174.184 174.900 0.182 0.000 1.504 19 G CA -0.361 44.843 45.100 0.174 0.000 1.051 19 G HN -0.224 8.224 8.290 0.263 0.000 0.550 20 G N -2.272 106.613 108.800 0.142 0.000 2.353 20 G HA2 0.055 4.256 3.960 0.120 0.000 0.284 20 G HA3 0.055 4.075 3.960 0.100 0.000 0.284 20 G C -0.065 174.924 174.900 0.149 0.000 1.172 20 G CA -0.258 44.917 45.100 0.126 0.000 0.854 20 G HN -0.073 8.291 8.290 0.123 0.000 0.485 21 G N 3.312 112.195 108.800 0.137 0.000 2.490 21 G HA2 -0.335 3.698 3.960 0.122 0.000 0.214 21 G HA3 -0.335 3.738 3.960 0.188 0.000 0.214 21 G C 0.565 175.543 174.900 0.130 0.000 1.151 21 G CA 0.425 45.613 45.100 0.147 0.000 0.684 21 G HN 0.267 8.627 8.290 0.117 0.000 0.518 22 A N 2.628 125.561 122.820 0.190 0.000 1.897 22 A HA -0.132 4.261 4.320 0.121 0.000 0.215 22 A C 1.576 179.169 177.584 0.016 0.000 1.181 22 A CA 2.195 54.328 52.037 0.160 0.000 0.620 22 A CB -0.401 18.853 19.000 0.423 0.000 0.821 22 A HN -0.080 8.132 8.150 0.233 0.077 0.443 23 E N -1.134 119.132 120.200 0.110 0.000 2.169 23 E HA -0.393 3.995 4.350 0.064 0.000 0.202 23 E C 2.374 179.006 176.600 0.053 0.000 1.016 23 E CA 2.592 59.063 56.400 0.119 0.000 0.817 23 E CB -1.040 28.776 29.700 0.193 0.000 0.736 23 E HN -0.446 8.030 8.360 0.193 0.000 0.462 24 L N -1.346 119.880 121.223 0.005 0.000 2.043 24 L HA -0.292 4.032 4.340 -0.027 0.000 0.212 24 L C 2.347 179.111 176.870 -0.177 0.000 1.075 24 L CA 2.312 57.119 54.840 -0.054 0.000 0.752 24 L CB -0.466 41.566 42.059 -0.046 0.000 0.891 24 L HN -0.751 7.483 8.230 0.031 0.015 0.432 25 L N -3.301 117.739 121.223 -0.305 0.000 2.549 25 L HA -0.248 3.779 4.340 -0.521 0.000 0.230 25 L C -0.846 175.364 176.870 -1.100 0.000 1.162 25 L CA 2.009 56.437 54.840 -0.686 0.000 0.834 25 L CB -0.041 41.481 42.059 -0.895 0.000 0.947 25 L HN -0.166 7.817 8.230 -0.216 0.117 0.452 26 F N -3.582 116.074 119.950 -0.490 0.000 2.691 26 F HA 0.341 4.615 4.527 -0.421 0.000 0.371 26 F C -1.653 174.043 175.800 -0.174 0.000 1.159 26 F CA -2.287 55.429 58.000 -0.473 0.000 1.174 26 F CB 0.577 39.014 39.000 -0.939 0.000 1.419 26 F HN -0.114 7.849 8.300 -0.177 0.232 0.514 27 D N -0.005 120.377 120.400 -0.030 0.000 2.845 27 D HA -0.325 4.298 4.640 -0.029 0.000 0.229 27 D C -0.018 176.317 176.300 0.057 0.000 1.170 27 D CA 1.322 55.334 54.000 0.019 0.000 0.717 27 D CB -1.346 39.494 40.800 0.066 0.000 1.073 27 D HN 0.419 8.706 8.370 -0.137 0.000 0.424 28 G N -2.891 105.936 108.800 0.045 0.000 2.247 28 G HA2 -0.453 3.655 3.960 0.060 0.000 0.265 28 G HA3 -0.453 3.520 3.960 0.020 0.000 0.265 28 G C -1.015 173.931 174.900 0.077 0.000 0.861 28 G CA 1.112 46.245 45.100 0.055 0.000 1.289 28 G HN -0.401 7.839 8.290 -0.004 0.047 0.403 29 V N -1.529 118.476 119.914 0.152 0.000 2.841 29 V HA 0.129 4.228 4.120 -0.035 0.000 0.310 29 V C -0.986 175.034 176.094 -0.124 0.000 1.090 29 V CA -1.900 60.377 62.300 -0.038 0.000 0.930 29 V CB 3.662 35.369 31.823 -0.193 0.000 1.014 29 V HN -0.735 7.644 8.190 0.315 0.000 0.425 30 K N 2.051 122.374 120.400 -0.128 0.000 2.031 30 K HA -0.124 4.244 4.320 0.080 0.000 0.205 30 K C 0.025 176.542 176.600 -0.139 0.000 1.049 30 K CA 2.722 58.982 56.287 -0.046 0.000 0.939 30 K CB 0.511 32.996 32.500 -0.025 0.000 0.717 30 K HN 0.347 8.530 8.250 -0.112 0.000 0.438 31 K N -3.231 116.987 120.400 -0.304 0.000 2.270 31 K HA 0.260 4.652 4.320 -0.088 -0.125 0.255 31 K C -0.695 175.634 176.600 -0.453 0.000 0.936 31 K CA -0.924 55.216 56.287 -0.245 0.000 0.809 31 K CB 2.398 34.836 32.500 -0.104 0.000 1.131 31 K HN -0.584 7.498 8.250 -0.281 0.000 0.427 32 H N 3.109 122.225 119.070 0.077 0.000 2.744 32 H HA 0.285 4.886 4.556 0.074 0.000 0.339 32 H C -1.266 174.097 175.328 0.058 0.000 1.004 32 H CA -1.320 54.780 56.048 0.087 0.000 1.257 32 H CB 2.466 32.313 29.762 0.142 0.000 1.552 32 H HN 1.028 9.300 8.280 0.153 0.100 0.522 33 Q N 3.947 123.830 119.800 0.138 0.000 2.307 33 Q HA 0.090 4.452 4.340 0.036 0.000 0.259 33 Q C -0.687 175.353 176.000 0.066 0.000 0.998 33 Q CA -0.141 55.702 55.803 0.068 0.000 0.923 33 Q CB 0.033 28.794 28.738 0.038 0.000 1.196 33 Q HN 0.312 8.658 8.270 0.127 0.000 0.416 34 V N 5.469 125.360 119.914 -0.038 0.000 2.547 34 V HA 0.204 4.261 4.120 -0.105 0.000 0.299 34 V C -1.641 174.265 176.094 -0.314 0.000 1.040 34 V CA -2.089 60.077 62.300 -0.225 0.000 0.913 34 V CB 1.829 33.394 31.823 -0.431 0.000 0.992 34 V HN 0.691 8.851 8.190 -0.051 0.000 0.449 35 A N 6.832 129.415 122.820 -0.395 0.000 2.763 35 A HA 0.566 4.868 4.320 -0.295 -0.159 0.325 35 A C -1.155 176.146 177.584 -0.472 0.000 1.209 35 A CA -1.263 50.584 52.037 -0.318 0.000 0.764 35 A CB 0.439 19.365 19.000 -0.123 0.000 1.120 35 A HN 0.197 8.088 8.150 -0.431 0.000 0.463 36 L N 2.938 123.734 121.223 -0.711 0.000 2.439 36 L HA 0.207 3.894 4.340 -1.088 0.000 0.269 36 L C -1.372 175.291 176.870 -0.345 0.000 1.179 36 L CA -2.174 52.092 54.840 -0.957 0.000 0.828 36 L CB -0.364 40.641 42.059 -1.758 0.000 1.106 36 L HN 0.067 7.898 8.230 -0.665 0.000 0.467 37 P HA 0.031 4.521 4.420 0.117 0.000 0.275 37 P C -0.978 176.530 177.300 0.346 0.000 1.270 37 P CA -0.541 62.694 63.100 0.226 0.000 0.791 37 P CB 0.736 32.634 31.700 0.329 0.000 1.089 38 G N -3.032 105.902 108.800 0.223 0.000 2.415 38 G HA2 0.312 4.405 3.960 0.221 0.000 0.327 38 G HA3 0.312 4.423 3.960 0.119 -0.080 0.327 38 G C -2.131 172.841 174.900 0.121 0.000 1.182 38 G CA -0.733 44.471 45.100 0.175 0.000 0.924 38 G HN 0.046 8.439 8.290 0.172 0.000 0.470 39 Q N 3.277 123.120 119.800 0.072 0.000 2.831 39 Q HA 0.228 4.579 4.340 0.020 0.000 0.322 39 Q C -0.921 175.072 176.000 -0.012 0.000 0.923 39 Q CA -2.016 53.790 55.803 0.006 0.000 0.767 39 Q CB 1.592 30.293 28.738 -0.062 0.000 1.469 39 Q HN -0.238 8.084 8.270 0.087 0.000 0.496 40 E N -1.428 118.755 120.200 -0.029 0.000 2.150 40 E HA -0.276 4.066 4.350 -0.013 0.000 0.193 40 E C -0.390 176.186 176.600 -0.040 0.000 0.985 40 E CA 1.840 58.224 56.400 -0.027 0.000 0.814 40 E CB 0.096 29.779 29.700 -0.028 0.000 0.752 40 E HN 0.332 8.671 8.360 -0.035 0.000 0.466 41 E N -0.258 119.898 120.200 -0.074 0.000 2.204 41 E HA 0.370 4.686 4.350 -0.057 0.000 0.276 41 E C -2.174 174.365 176.600 -0.102 0.000 0.974 41 E CA -3.794 52.554 56.400 -0.086 0.000 0.815 41 E CB 0.450 30.083 29.700 -0.112 0.000 1.119 41 E HN -0.306 7.982 8.360 -0.094 0.016 0.393 42 P HA 0.042 4.500 4.420 0.063 0.000 0.271 42 P C -0.969 176.343 177.300 0.019 0.000 1.216 42 P CA -0.465 62.644 63.100 0.016 0.000 0.776 42 P CB 0.717 32.432 31.700 0.026 0.000 0.881 43 W N 1.649 122.962 121.300 0.021 0.000 2.591 43 W HA -0.265 4.420 4.660 0.042 0.000 0.330 43 W C -1.182 175.382 176.519 0.074 0.000 1.435 43 W CA 0.726 58.093 57.345 0.036 0.000 1.350 43 W CB 0.066 29.529 29.460 0.005 0.000 1.434 43 W HN 0.337 8.734 8.180 0.361 0.000 0.553 44 D N 1.613 122.164 120.400 0.251 0.000 2.217 44 D HA 0.213 5.092 4.640 0.279 -0.072 0.248 44 D C 1.052 177.542 176.300 0.316 0.000 1.008 44 D CA -2.064 52.086 54.000 0.249 0.000 0.914 44 D CB 1.540 42.426 40.800 0.143 0.000 1.182 44 D HN -0.241 8.204 8.370 0.126 0.000 0.451 45 I N 1.220 121.993 120.570 0.339 0.000 2.113 45 I HA -0.599 3.784 4.170 0.354 0.000 0.242 45 I C 1.598 177.921 176.117 0.342 0.000 1.057 45 I CA 3.584 65.102 61.300 0.363 0.000 1.314 45 I CB -1.233 37.031 38.000 0.440 0.000 1.022 45 I HN -0.125 8.301 8.210 0.360 0.000 0.408 46 R N -1.213 119.456 120.500 0.282 0.000 2.136 46 R HA -0.490 3.997 4.340 0.246 0.000 0.242 46 R C 2.479 178.920 176.300 0.235 0.000 1.131 46 R CA 3.720 59.957 56.100 0.228 0.000 0.937 46 R CB -0.492 29.897 30.300 0.148 0.000 0.863 46 R HN -0.164 8.261 8.270 0.257 -0.001 0.435 47 N N -1.406 117.434 118.700 0.233 0.000 2.135 47 N HA -0.231 4.639 4.740 0.217 0.000 0.186 47 N C 2.175 177.981 175.510 0.493 0.000 1.027 47 N CA 2.895 56.110 53.050 0.275 0.000 0.849 47 N CB 0.190 38.724 38.487 0.079 0.000 1.002 47 N HN -0.839 7.840 8.380 0.205 -0.177 0.425 48 L N 1.409 122.965 121.223 0.556 0.000 2.085 48 L HA -0.427 4.196 4.340 0.473 0.000 0.218 48 L C 1.523 178.628 176.870 0.393 0.000 1.080 48 L CA 3.259 58.378 54.840 0.465 0.000 0.776 48 L CB -0.199 42.063 42.059 0.338 0.000 0.891 48 L HN 0.214 8.751 8.230 0.512 0.000 0.437 49 L N -2.652 118.773 121.223 0.338 0.000 1.990 49 L HA -0.407 4.072 4.340 0.231 0.000 0.213 49 L C 2.391 179.424 176.870 0.272 0.000 1.072 49 L CA 3.475 58.477 54.840 0.270 0.000 0.755 49 L CB -1.938 40.264 42.059 0.238 0.000 0.889 49 L HN -0.214 8.207 8.230 0.339 0.013 0.432 50 V N -2.404 117.683 119.914 0.289 0.000 2.370 50 V HA -0.417 3.811 4.120 0.179 0.000 0.252 50 V C 1.715 177.971 176.094 0.271 0.000 1.068 50 V CA 4.426 66.877 62.300 0.251 0.000 1.061 50 V CB -0.582 31.396 31.823 0.258 0.000 0.656 50 V HN -0.164 8.128 8.190 0.299 0.078 0.455 51 W N -0.958 120.452 121.300 0.183 0.000 2.413 51 W HA -0.253 4.470 4.660 0.106 0.000 0.315 51 W C 2.267 178.817 176.519 0.052 0.000 1.186 51 W CA 3.403 60.808 57.345 0.099 0.000 1.326 51 W CB 0.647 30.103 29.460 -0.007 0.000 1.153 51 W HN -0.975 7.443 8.180 0.572 0.105 0.489 52 I N -0.993 119.898 120.570 0.535 0.000 2.657 52 I HA -0.655 3.775 4.170 0.433 0.000 0.261 52 I C 1.921 178.161 176.117 0.205 0.000 1.212 52 I CA 3.619 65.138 61.300 0.365 0.000 1.453 52 I CB -0.567 37.562 38.000 0.216 0.000 1.092 52 I HN 0.494 9.050 8.210 0.578 0.000 0.452 53 K N -2.700 117.790 120.400 0.151 0.000 2.361 53 K HA -0.162 4.251 4.320 0.154 0.000 0.196 53 K C 0.355 176.932 176.600 -0.039 0.000 1.039 53 K CA 2.178 58.525 56.287 0.100 0.000 1.001 53 K CB -0.027 32.545 32.500 0.121 0.000 0.795 53 K HN 0.344 8.467 8.250 0.184 0.237 0.495 54 K N -3.711 116.614 120.400 -0.124 0.000 2.378 54 K HA 0.101 4.320 4.320 -0.169 0.000 0.222 54 K C 0.633 177.003 176.600 -0.383 0.000 1.178 54 K CA 0.867 57.026 56.287 -0.214 0.000 0.827 54 K CB 1.534 33.932 32.500 -0.169 0.000 1.412 54 K HN -0.271 7.725 8.250 -0.117 0.184 0.443 55 N N -0.615 117.655 118.700 -0.717 0.000 2.000 55 N HA -0.348 3.980 4.740 -0.686 0.000 0.198 55 N C 1.337 176.430 175.510 -0.695 0.000 1.057 55 N CA 2.999 55.429 53.050 -1.032 0.000 0.858 55 N CB 0.166 37.099 38.487 -2.590 0.000 1.057 55 N HN -0.126 7.710 8.380 -0.785 0.073 0.423 56 L N -2.501 118.328 121.223 -0.656 0.000 1.961 56 L HA -0.190 4.093 4.340 -0.095 0.000 0.209 56 L C 0.800 177.633 176.870 -0.062 0.000 1.075 56 L CA 1.941 56.710 54.840 -0.119 0.000 0.749 56 L CB 0.590 42.743 42.059 0.157 0.000 0.890 56 L HN -0.718 6.930 8.230 -0.970 0.000 0.433 57 L N -2.315 118.879 121.223 -0.047 0.000 2.700 57 L HA -0.331 3.136 4.340 -1.677 -0.133 0.276 57 L C -0.486 176.094 176.870 -0.484 0.000 1.200 57 L CA 0.670 55.129 54.840 -0.636 0.000 0.951 57 L CB 0.197 42.029 42.059 -0.379 0.000 1.226 57 L HN -0.225 7.982 8.230 0.158 0.117 0.489 58 K N 5.928 125.994 120.400 -0.556 0.000 2.334 58 K HA 0.163 4.315 4.320 -0.280 0.000 0.195 58 K C 0.545 176.955 176.600 -0.318 0.000 1.045 58 K CA -0.161 55.916 56.287 -0.350 0.000 1.004 58 K CB 0.947 33.278 32.500 -0.281 0.000 0.837 58 K HN -0.122 7.648 8.250 -0.801 0.000 0.510 59 E N 0.042 119.997 120.200 -0.408 0.000 2.302 59 E HA 0.119 4.331 4.350 -0.229 0.000 0.255 59 E C -0.323 176.130 176.600 -0.244 0.000 1.099 59 E CA -0.996 55.223 56.400 -0.301 0.000 0.929 59 E CB 1.108 30.616 29.700 -0.320 0.000 1.203 59 E HN -0.662 7.342 8.360 -0.594 0.000 0.459 60 R N 0.521 120.920 120.500 -0.168 0.000 2.538 60 R HA 0.011 4.291 4.340 -0.102 0.000 0.282 60 R C -0.332 175.915 176.300 -0.088 0.000 1.009 60 R CA -0.886 55.147 56.100 -0.111 0.000 1.063 60 R CB -0.854 29.399 30.300 -0.079 0.000 0.945 60 R HN 0.347 8.522 8.270 -0.159 0.000 0.414 61 P HA -0.145 4.305 4.420 0.050 0.000 0.215 61 P C 0.847 178.171 177.300 0.039 0.000 1.157 61 P CA 2.392 65.502 63.100 0.017 0.000 0.859 61 P CB 0.192 31.904 31.700 0.021 0.000 0.786 62 E N -4.671 115.536 120.200 0.013 0.000 2.253 62 E HA -0.310 4.238 4.350 0.019 -0.186 0.202 62 E C 0.431 177.042 176.600 0.018 0.000 1.014 62 E CA 2.356 58.765 56.400 0.014 0.000 0.823 62 E CB -1.637 28.064 29.700 0.003 0.000 0.736 62 E HN 0.340 8.699 8.360 -0.001 0.000 0.478 63 L N -3.346 117.887 121.223 0.017 0.000 2.084 63 L HA -0.093 4.251 4.340 0.006 0.000 0.202 63 L C 1.862 178.788 176.870 0.095 0.000 1.074 63 L CA 1.595 56.446 54.840 0.018 0.000 0.757 63 L CB -0.399 41.639 42.059 -0.035 0.000 0.918 63 L HN -0.767 7.411 8.230 0.004 0.054 0.444 64 F N -1.876 118.044 119.950 -0.051 0.000 2.092 64 F HA -0.139 4.405 4.527 0.030 0.000 0.286 64 F C -0.088 175.747 175.800 0.058 0.000 1.116 64 F CA 2.248 60.255 58.000 0.012 0.000 1.185 64 F CB 1.370 40.375 39.000 0.007 0.000 1.034 64 F HN -0.980 7.359 8.300 0.179 0.068 0.479 65 I N -5.006 115.564 120.570 0.001 0.000 2.785 65 I HA 0.220 4.293 4.170 -0.162 0.000 0.302 65 I C -2.148 173.978 176.117 0.015 0.000 1.069 65 I CA -1.720 59.531 61.300 -0.082 0.000 1.045 65 I CB 2.875 40.837 38.000 -0.063 0.000 1.236 65 I HN -0.596 7.733 8.210 0.199 0.000 0.429 66 Q N 4.845 124.654 119.800 0.015 0.000 2.401 66 Q HA 0.196 4.556 4.340 0.034 0.000 0.260 66 Q C -0.647 175.382 176.000 0.049 0.000 1.034 66 Q CA -1.747 54.075 55.803 0.032 0.000 0.737 66 Q CB 1.007 29.760 28.738 0.026 0.000 1.227 66 Q HN 0.373 8.644 8.270 0.002 0.000 0.488 67 G N 5.792 114.626 108.800 0.056 0.000 2.627 67 G HA2 -0.377 3.619 3.960 0.060 0.000 0.214 67 G HA3 -0.377 3.622 3.960 0.065 0.000 0.214 67 G C -1.112 173.843 174.900 0.092 0.000 1.331 67 G CA -0.437 44.703 45.100 0.067 0.000 0.891 67 G HN -0.277 8.044 8.290 0.052 0.000 0.539 68 D N -0.127 120.334 120.400 0.101 0.000 2.348 68 D HA -0.149 4.574 4.640 0.138 0.000 0.216 68 D C -0.341 176.060 176.300 0.169 0.000 0.970 68 D CA 1.824 55.902 54.000 0.131 0.000 0.889 68 D CB 0.387 41.257 40.800 0.117 0.000 0.912 68 D HN 0.092 8.514 8.370 0.086 0.000 0.524 69 S N -4.053 111.742 115.700 0.159 0.000 2.621 69 S HA 0.203 4.852 4.470 0.298 0.000 0.302 69 S C -1.375 173.327 174.600 0.171 0.000 1.093 69 S CA -1.712 56.620 58.200 0.220 0.000 1.017 69 S CB 1.048 64.372 63.200 0.206 0.000 1.077 69 S HN -0.504 7.818 8.310 0.125 0.063 0.517 70 V N -0.962 119.070 119.914 0.197 0.000 2.637 70 V HA -0.002 4.104 4.120 -0.022 0.000 0.296 70 V C -0.423 175.697 176.094 0.043 0.000 1.046 70 V CA -0.383 61.941 62.300 0.041 0.000 1.066 70 V CB 1.002 32.777 31.823 -0.080 0.000 0.968 70 V HN 0.126 8.525 8.190 0.349 0.000 0.483 71 R N 4.759 125.234 120.500 -0.040 0.000 2.829 71 R HA -0.147 4.203 4.340 0.017 0.000 0.267 71 R C -0.900 175.415 176.300 0.025 0.000 0.985 71 R CA 0.179 56.272 56.100 -0.012 0.000 1.128 71 R CB -0.368 29.901 30.300 -0.051 0.000 1.010 71 R HN 0.190 8.388 8.270 -0.120 0.000 0.449 72 P HA -0.002 4.465 4.420 0.078 0.000 0.239 72 P C -0.653 176.674 177.300 0.045 0.000 1.184 72 P CA 0.633 63.766 63.100 0.054 0.000 0.760 72 P CB 0.077 31.805 31.700 0.046 0.000 0.884 73 G N -1.163 107.653 108.800 0.026 0.000 2.739 73 G HA2 -0.035 3.947 3.960 0.037 0.000 0.200 73 G HA3 -0.035 3.945 3.960 0.034 0.000 0.200 73 G C -0.775 174.132 174.900 0.011 0.000 1.069 73 G CA -0.670 44.446 45.100 0.028 0.000 0.768 73 G HN 0.198 8.379 8.290 0.010 0.114 0.565 74 I N 2.800 123.347 120.570 -0.038 0.000 2.483 74 I HA 0.094 4.455 4.170 -0.020 -0.202 0.291 74 I C -0.638 175.422 176.117 -0.094 0.000 1.112 74 I CA -0.552 60.700 61.300 -0.081 0.000 1.350 74 I CB -2.122 35.722 38.000 -0.260 0.000 1.419 74 I HN -0.430 7.749 8.210 -0.053 0.000 0.523 75 L N 9.129 130.305 121.223 -0.079 0.000 2.265 75 L HA 0.183 4.440 4.340 -0.138 0.000 0.288 75 L C -0.868 175.805 176.870 -0.328 0.000 1.058 75 L CA -1.002 53.751 54.840 -0.146 0.000 0.809 75 L CB 0.638 42.662 42.059 -0.059 0.000 1.179 75 L HN 0.485 8.699 8.230 -0.027 0.000 0.429 76 V N 0.789 120.308 119.914 -0.658 0.000 2.834 76 V HA 0.943 4.705 4.120 -0.936 -0.204 0.313 76 V C -1.302 174.386 176.094 -0.677 0.000 1.060 76 V CA -2.472 59.238 62.300 -0.982 0.000 0.989 76 V CB 2.115 32.983 31.823 -1.592 0.000 1.041 76 V HN 0.198 7.941 8.190 -0.746 0.000 0.459 77 L N 2.511 123.370 121.223 -0.608 0.000 2.482 77 L HA 0.328 4.526 4.340 -0.236 0.000 0.269 77 L C -1.318 175.351 176.870 -0.336 0.000 0.967 77 L CA -0.430 54.205 54.840 -0.342 0.000 0.851 77 L CB 3.639 45.557 42.059 -0.234 0.000 1.242 77 L HN 0.257 7.911 8.230 -0.797 0.098 0.404 78 I N 4.002 124.416 120.570 -0.261 0.000 2.312 78 I HA 0.009 4.134 4.170 -0.286 -0.127 0.291 78 I C 0.412 176.421 176.117 -0.180 0.000 1.031 78 I CA -0.150 60.987 61.300 -0.271 0.000 1.293 78 I CB 0.595 38.352 38.000 -0.406 0.000 1.403 78 I HN 0.280 8.374 8.210 -0.192 0.000 0.484 79 N N 9.478 128.092 118.700 -0.143 0.000 2.727 79 N HA -0.392 4.302 4.740 -0.076 0.000 0.249 79 N C -1.316 174.151 175.510 -0.072 0.000 1.048 79 N CA 1.322 54.321 53.050 -0.085 0.000 0.714 79 N CB -1.036 37.422 38.487 -0.050 0.000 0.959 79 N HN 0.494 8.779 8.380 -0.159 0.000 0.544 80 D N -4.460 115.887 120.400 -0.090 0.000 2.716 80 D HA -0.406 4.186 4.640 -0.081 0.000 0.239 80 D C -1.737 174.530 176.300 -0.055 0.000 1.125 80 D CA 1.187 55.145 54.000 -0.070 0.000 0.681 80 D CB -1.021 39.751 40.800 -0.048 0.000 1.070 80 D HN 0.327 8.623 8.370 -0.117 0.005 0.432 81 A N -2.178 120.601 122.820 -0.068 0.000 2.485 81 A HA 0.072 4.378 4.320 -0.024 0.000 0.285 81 A C -2.216 175.354 177.584 -0.025 0.000 1.045 81 A CA -1.021 50.994 52.037 -0.037 0.000 0.792 81 A CB 2.703 21.689 19.000 -0.025 0.000 1.307 81 A HN -0.572 7.518 8.150 -0.099 0.000 0.406 82 D N 6.610 127.018 120.400 0.013 0.000 2.662 82 D HA -0.234 4.457 4.640 0.085 0.000 0.233 82 D C 1.673 178.075 176.300 0.171 0.000 1.129 82 D CA 1.575 55.633 54.000 0.095 0.000 0.851 82 D CB -0.294 40.563 40.800 0.096 0.000 1.152 82 D HN 0.380 8.754 8.370 0.006 0.000 0.507 83 W N 3.586 124.797 121.300 -0.148 0.000 2.480 83 W HA -0.357 4.188 4.660 -0.191 0.000 0.257 83 W C 0.744 177.224 176.519 -0.064 0.000 1.235 83 W CA 0.969 58.226 57.345 -0.148 0.000 1.218 83 W CB -1.519 27.836 29.460 -0.175 0.000 1.131 83 W HN -0.262 8.169 8.180 0.418 0.000 0.606 84 E N 1.015 121.144 120.200 -0.119 0.000 2.047 84 E HA -0.321 3.683 4.350 -0.577 0.000 0.191 84 E C 2.216 178.734 176.600 -0.135 0.000 0.987 84 E CA 2.683 58.912 56.400 -0.284 0.000 0.799 84 E CB -0.815 28.812 29.700 -0.121 0.000 0.752 84 E HN -0.103 8.322 8.360 0.233 0.074 0.449 85 L N -2.830 118.370 121.223 -0.039 0.000 2.141 85 L HA -0.201 4.123 4.340 -0.026 0.000 0.209 85 L C 1.722 178.598 176.870 0.010 0.000 1.094 85 L CA 1.699 56.531 54.840 -0.013 0.000 0.763 85 L CB -0.583 41.480 42.059 0.007 0.000 0.908 85 L HN -0.493 7.735 8.230 -0.002 0.000 0.437 86 L N -4.305 116.941 121.223 0.039 0.000 2.056 86 L HA -0.012 4.413 4.340 0.142 0.000 0.202 86 L C 1.053 178.013 176.870 0.149 0.000 1.086 86 L CA 1.068 55.991 54.840 0.138 0.000 0.758 86 L CB 0.734 42.896 42.059 0.172 0.000 0.912 86 L HN -0.858 7.292 8.230 0.026 0.095 0.446 87 G N -4.399 104.457 108.800 0.093 0.000 3.163 87 G HA2 0.135 4.058 3.960 -0.062 0.000 0.266 87 G HA3 0.135 4.251 3.960 0.151 -0.065 0.266 87 G C -0.019 174.833 174.900 -0.080 0.000 3.692 87 G CA -0.320 44.801 45.100 0.034 0.000 0.490 87 G HN -0.218 7.996 8.290 0.048 0.105 0.318 88 E N 5.453 125.357 120.200 -0.494 0.000 2.132 88 E HA -0.438 2.683 4.350 -2.048 0.000 0.218 88 E C 0.041 176.438 176.600 -0.339 0.000 1.058 88 E CA 3.049 58.742 56.400 -1.180 0.000 0.882 88 E CB -0.026 28.858 29.700 -1.359 0.000 0.774 88 E HN 0.563 8.625 8.360 -0.496 0.000 0.467 89 L N -6.984 114.157 121.223 -0.137 0.000 3.039 89 L HA 0.100 4.563 4.340 0.205 0.000 0.269 89 L C 0.726 177.645 176.870 0.081 0.000 1.169 89 L CA 0.002 54.885 54.840 0.072 0.000 0.986 89 L CB 0.859 42.950 42.059 0.054 0.000 1.377 89 L HN -0.555 7.553 8.230 -0.205 0.000 0.575 90 D N -1.281 119.145 120.400 0.042 0.000 2.289 90 D HA -0.132 4.525 4.640 0.028 0.000 0.207 90 D C -0.080 176.270 176.300 0.084 0.000 0.966 90 D CA 1.365 55.389 54.000 0.040 0.000 0.868 90 D CB 0.569 41.369 40.800 -0.001 0.000 0.943 90 D HN -0.112 8.169 8.370 -0.012 0.082 0.514 91 Y N 0.146 120.465 120.300 0.031 0.000 2.578 91 Y HA -0.243 4.328 4.550 0.036 0.000 0.339 91 Y C -1.356 174.590 175.900 0.077 0.000 1.231 91 Y CA 1.631 59.765 58.100 0.056 0.000 1.461 91 Y CB 0.899 39.411 38.460 0.087 0.000 1.323 91 Y HN -0.639 7.654 8.280 0.251 0.137 0.590 92 Q N 5.804 125.491 119.800 -0.188 0.000 2.464 92 Q HA 0.196 4.628 4.340 0.154 0.000 0.256 92 Q C -1.116 174.928 176.000 0.073 0.000 1.020 92 Q CA -1.619 54.186 55.803 0.003 0.000 0.716 92 Q CB 1.046 29.738 28.738 -0.075 0.000 1.230 92 Q HN 0.442 8.191 8.270 -0.869 0.000 0.494 93 L N 5.306 126.735 121.223 0.342 0.000 2.540 93 L HA -0.285 4.351 4.340 0.493 0.000 0.276 93 L C -0.519 176.464 176.870 0.189 0.000 1.212 93 L CA 1.833 56.873 54.840 0.333 0.000 0.893 93 L CB -0.325 41.893 42.059 0.265 0.000 1.138 93 L HN 0.213 8.679 8.230 0.394 0.000 0.491 94 Q N 1.542 121.428 119.800 0.143 0.000 2.377 94 Q HA 0.093 4.485 4.340 0.086 0.000 0.193 94 Q C 0.086 176.124 176.000 0.063 0.000 0.986 94 Q CA 1.016 56.870 55.803 0.085 0.000 0.851 94 Q CB 2.019 30.788 28.738 0.052 0.000 0.986 94 Q HN 0.361 8.999 8.270 0.180 -0.260 0.559 95 D N -6.416 114.014 120.400 0.049 0.000 2.764 95 D HA -0.040 4.598 4.640 -0.003 0.000 0.293 95 D C -1.447 174.861 176.300 0.012 0.000 1.287 95 D CA -0.495 53.515 54.000 0.016 0.000 0.768 95 D CB 1.229 42.035 40.800 0.010 0.000 1.288 95 D HN -0.578 7.972 8.370 0.064 -0.141 0.426 96 Q N -4.638 115.158 119.800 -0.007 0.000 2.370 96 Q HA -0.482 3.847 4.340 -0.018 0.000 0.266 96 Q C -1.557 174.441 176.000 -0.004 0.000 1.094 96 Q CA 1.913 57.711 55.803 -0.008 0.000 0.972 96 Q CB -1.650 27.087 28.738 -0.001 0.000 1.413 96 Q HN 0.069 8.328 8.270 -0.018 0.000 0.536 97 D N -0.807 119.592 120.400 -0.002 0.000 2.198 97 D HA 0.141 4.782 4.640 0.002 0.000 0.245 97 D C -0.869 175.412 176.300 -0.032 0.000 1.079 97 D CA -0.653 53.347 54.000 -0.000 0.000 0.854 97 D CB 1.432 42.256 40.800 0.041 0.000 1.148 97 D HN -0.572 7.739 8.370 -0.006 0.056 0.456 98 S N 3.731 119.401 115.700 -0.049 0.000 2.429 98 S HA 0.349 4.944 4.470 -0.057 -0.160 0.302 98 S C -1.197 173.335 174.600 -0.113 0.000 1.115 98 S CA -0.354 57.805 58.200 -0.069 0.000 1.095 98 S CB 0.967 64.129 63.200 -0.064 0.000 0.987 98 S HN 0.455 8.737 8.310 -0.045 0.000 0.474 99 I N 4.726 125.228 120.570 -0.113 0.000 2.354 99 I HA 0.301 4.300 4.170 -0.286 0.000 0.292 99 I C -1.652 174.293 176.117 -0.286 0.000 0.989 99 I CA -2.579 58.599 61.300 -0.203 0.000 1.188 99 I CB 0.374 38.352 38.000 -0.038 0.000 1.342 99 I HN 0.304 8.472 8.210 -0.070 0.000 0.457 100 L N 7.275 128.199 121.223 -0.497 0.000 2.325 100 L HA 0.797 5.126 4.340 -0.340 -0.193 0.278 100 L C -1.981 174.414 176.870 -0.792 0.000 1.023 100 L CA -1.617 52.944 54.840 -0.465 0.000 0.811 100 L CB 3.725 45.602 42.059 -0.305 0.000 1.249 100 L HN 0.381 8.286 8.230 -0.540 0.000 0.431 101 F N 5.123 124.794 119.950 -0.464 0.000 2.659 101 F HA 0.348 4.845 4.527 -0.253 -0.122 0.342 101 F C -1.334 174.466 175.800 -0.000 0.000 1.168 101 F CA -0.980 56.855 58.000 -0.275 0.000 1.003 101 F CB 2.523 41.362 39.000 -0.268 0.000 1.267 101 F HN 0.708 8.815 8.300 -0.321 0.000 0.463 102 I N 3.221 123.858 120.570 0.112 0.000 2.525 102 I HA 0.391 4.701 4.170 0.233 0.000 0.301 102 I C -2.257 173.967 176.117 0.178 0.000 0.992 102 I CA -2.399 58.994 61.300 0.155 0.000 1.162 102 I CB 3.772 41.804 38.000 0.053 0.000 1.332 102 I HN 0.722 8.911 8.210 -0.034 0.000 0.458 103 S N 5.849 121.680 115.700 0.219 0.000 2.530 103 S HA 0.199 4.753 4.470 0.140 0.000 0.322 103 S C -0.432 174.251 174.600 0.139 0.000 1.085 103 S CA -0.845 57.472 58.200 0.194 0.000 1.096 103 S CB 0.554 63.930 63.200 0.294 0.000 0.988 103 S HN 0.342 8.791 8.310 0.232 0.000 0.466 104 T N 8.632 123.243 114.554 0.096 0.000 3.483 104 T HA 0.286 4.682 4.350 0.076 0.000 0.258 104 T C -0.888 173.851 174.700 0.065 0.000 1.013 104 T CA -0.824 61.319 62.100 0.072 0.000 1.078 104 T CB 0.439 69.337 68.868 0.050 0.000 1.111 104 T HN 0.107 8.396 8.240 0.081 0.000 0.538 105 L N -0.053 121.224 121.223 0.090 0.000 2.658 105 L HA 0.230 4.604 4.340 0.056 0.000 0.201 105 L C -0.496 176.433 176.870 0.099 0.000 1.050 105 L CA 0.629 55.518 54.840 0.082 0.000 0.893 105 L CB 1.579 43.688 42.059 0.083 0.000 1.503 105 L HN -0.352 7.952 8.230 0.123 0.000 0.485 106 H N 2.934 122.036 119.070 0.053 0.000 3.356 106 H HA -0.058 4.523 4.556 0.041 0.000 0.260 106 H C 0.249 175.605 175.328 0.046 0.000 1.570 106 H CA 0.245 56.324 56.048 0.050 0.000 1.547 106 H CB -1.270 28.530 29.762 0.064 0.000 1.774 106 H HN 0.044 8.473 8.280 0.247 0.000 0.542 107 G N 5.421 114.081 108.800 -0.233 0.000 4.912 107 G HA2 0.193 3.979 3.960 -0.291 0.000 0.307 107 G HA3 0.193 4.087 3.960 -0.111 0.000 0.307 107 G C -0.462 174.311 174.900 -0.211 0.000 1.381 107 G CA -0.324 44.639 45.100 -0.229 0.000 1.057 107 G HN -0.441 7.756 8.290 -0.110 0.026 0.593 108 G N 0.459 109.070 108.800 -0.315 0.000 2.148 108 G HA2 -0.240 3.663 3.960 -0.096 0.000 0.275 108 G HA3 -0.240 3.632 3.960 -0.148 0.000 0.275 108 G C -0.582 174.261 174.900 -0.095 0.000 0.979 108 G CA 1.443 46.450 45.100 -0.155 0.000 1.154 108 G HN -0.176 7.749 8.290 -0.608 0.000 0.377 109 S N 2.379 118.044 115.700 -0.059 0.000 2.652 109 S HA 0.110 4.560 4.470 -0.032 0.000 0.273 109 S C 0.079 174.666 174.600 -0.022 0.000 1.172 109 S CA 0.147 58.325 58.200 -0.037 0.000 1.009 109 S CB 1.300 64.477 63.200 -0.037 0.000 1.094 109 S HN -0.238 8.040 8.310 -0.052 0.000 0.471 110 G N 3.449 112.240 108.800 -0.014 0.000 3.409 110 G HA2 0.111 4.066 3.960 -0.008 0.000 0.168 110 G HA3 0.111 4.067 3.960 -0.007 0.000 0.168 110 G C -2.633 172.264 174.900 -0.005 0.000 1.403 110 G CA 0.570 45.665 45.100 -0.008 0.000 1.195 110 G HN 0.027 8.309 8.290 -0.014 0.000 0.751 111 P HA 0.172 4.591 4.420 -0.001 0.000 0.269 111 P C -1.073 176.226 177.300 -0.002 0.000 1.263 111 P CA -0.102 62.997 63.100 -0.002 0.000 0.813 111 P CB 0.071 31.770 31.700 -0.000 0.000 0.868 112 S N 2.728 118.427 115.700 -0.002 0.000 2.610 112 S HA 0.123 4.592 4.470 -0.002 0.000 0.273 112 S C 0.213 174.813 174.600 -0.000 0.000 1.274 112 S CA -0.066 58.133 58.200 -0.002 0.000 1.023 112 S CB 1.393 64.592 63.200 -0.002 0.000 0.962 112 S HN 0.219 8.528 8.310 -0.002 0.000 0.523 113 S N 3.027 118.727 115.700 0.000 0.000 2.931 113 S HA 0.147 4.617 4.470 0.001 0.000 0.251 113 S C 0.026 174.626 174.600 0.001 0.000 1.078 113 S CA 0.407 58.608 58.200 0.001 0.000 0.835 113 S CB 0.544 63.745 63.200 0.001 0.000 0.798 113 S HN 0.443 8.753 8.310 -0.000 0.000 0.495 114 G N 0.000 108.800 108.800 0.001 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 0.001 0.000 0.244 114 G CA 0.000 45.101 45.100 0.001 0.000 0.502 114 G HN 0.000 8.290 8.290 0.001 0.000 0.925