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 1sfo_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTL 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 N N 1.588 120.252 118.700 -0.060 0.000 2.205 2 N HA 0.334 5.073 4.740 -0.001 0.000 0.201 2 N C 0.313 175.765 175.510 -0.096 0.000 1.128 2 N CA 0.520 53.530 53.050 -0.067 0.000 0.867 2 N CB 1.209 39.657 38.487 -0.065 0.000 0.996 2 N HN 0.466 nan 8.380 nan 0.000 0.503 3 A N 2.424 125.185 122.820 -0.099 0.000 2.531 3 A HA 0.299 4.619 4.320 -0.001 0.000 0.236 3 A C -2.161 175.351 177.584 -0.120 0.000 1.062 3 A CA -0.282 51.683 52.037 -0.120 0.000 0.760 3 A CB -0.194 18.749 19.000 -0.096 0.000 0.995 3 A HN 0.033 nan 8.150 nan 0.000 0.501 4 P HA 0.453 nan 4.420 nan 0.000 0.306 4 P C -1.198 175.952 177.300 -0.251 0.000 1.385 4 P CA -0.699 62.294 63.100 -0.177 0.000 0.915 4 P CB 0.999 32.607 31.700 -0.153 0.000 1.013 5 D N 1.879 122.077 120.400 -0.337 0.000 2.694 5 D HA -0.127 4.513 4.640 -0.001 0.000 0.223 5 D C 1.600 177.560 176.300 -0.567 0.000 1.158 5 D CA 0.525 54.232 54.000 -0.489 0.000 0.859 5 D CB 0.725 40.963 40.800 -0.937 0.000 1.210 5 D HN 0.164 nan 8.370 nan 0.000 0.506 6 R N 1.952 122.260 120.500 -0.319 0.000 2.109 6 R HA -0.165 4.174 4.340 -0.001 0.000 0.227 6 R C 2.375 178.505 176.300 -0.283 0.000 1.132 6 R CA 1.547 57.555 56.100 -0.153 0.000 0.907 6 R CB -1.261 29.080 30.300 0.068 0.000 0.825 6 R HN 0.777 nan 8.270 nan 0.000 0.432 7 F N 2.141 122.050 119.950 -0.068 0.000 2.146 7 F HA -0.279 4.245 4.527 -0.004 0.000 0.298 7 F C 1.402 176.709 175.800 -0.821 0.000 1.053 7 F CA 1.591 59.215 58.000 -0.628 0.000 1.285 7 F CB -1.180 37.699 39.000 -0.201 0.000 1.039 7 F HN 0.140 nan 8.300 nan 0.000 0.497 8 E N 1.105 120.862 120.200 -0.739 0.000 2.444 8 E HA -0.184 4.166 4.350 -0.001 0.000 0.204 8 E C 2.138 178.558 176.600 -0.300 0.000 1.049 8 E CA 1.098 57.267 56.400 -0.385 0.000 0.872 8 E CB -0.411 29.076 29.700 -0.354 0.000 0.791 8 E HN 0.600 nan 8.360 nan 0.000 0.548 9 L N -0.441 120.540 121.223 -0.404 0.000 2.179 9 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 9 L C 1.778 178.586 176.870 -0.103 0.000 1.096 9 L CA 1.064 55.803 54.840 -0.168 0.000 0.779 9 L CB -0.250 41.841 42.059 0.053 0.000 0.922 9 L HN 0.240 nan 8.230 nan 0.000 0.443 10 F N -3.024 116.986 119.950 0.101 0.000 2.838 10 F HA 0.454 4.980 4.527 -0.001 0.000 0.329 10 F C -0.180 175.673 175.800 0.089 0.000 1.116 10 F CA -0.885 57.167 58.000 0.087 0.000 1.155 10 F CB -0.156 38.890 39.000 0.076 0.000 1.106 10 F HN -0.263 nan 8.300 nan 0.000 0.538 11 L N 2.788 123.858 121.223 -0.255 0.000 2.319 11 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 11 L C -0.662 176.197 176.870 -0.019 0.000 1.005 11 L CA -0.938 53.876 54.840 -0.043 0.000 0.828 11 L CB 1.515 43.551 42.059 -0.039 0.000 1.227 11 L HN 0.041 nan 8.230 nan 0.000 0.415 12 L N 4.032 125.258 121.223 0.004 0.000 2.433 12 L HA 0.354 4.693 4.340 -0.001 0.000 0.275 12 L C 1.372 178.237 176.870 -0.008 0.000 1.128 12 L CA 0.488 55.323 54.840 -0.009 0.000 0.875 12 L CB -0.034 42.019 42.059 -0.010 0.000 1.171 12 L HN 0.717 nan 8.230 nan 0.000 0.463 13 G N 2.783 111.576 108.800 -0.012 0.000 2.326 13 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.232 13 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.232 13 G C -0.184 174.706 174.900 -0.016 0.000 1.559 13 G CA -0.366 44.730 45.100 -0.006 0.000 1.031 13 G HN 0.634 nan 8.290 nan 0.000 0.498 14 E N 0.059 120.246 120.200 -0.021 0.000 2.081 14 E HA 0.444 4.793 4.350 -0.001 0.000 0.276 14 E C 0.474 177.057 176.600 -0.027 0.000 0.950 14 E CA 0.289 56.675 56.400 -0.022 0.000 0.776 14 E CB 0.744 30.432 29.700 -0.019 0.000 1.094 14 E HN 0.867 nan 8.360 nan 0.000 0.402 15 G N 3.619 112.403 108.800 -0.027 0.000 2.295 15 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.287 15 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.287 15 G C -0.149 174.729 174.900 -0.036 0.000 1.055 15 G CA 0.321 45.403 45.100 -0.030 0.000 0.922 15 G HN 0.534 nan 8.290 nan 0.000 0.503 16 E N -0.522 119.654 120.200 -0.039 0.000 2.263 16 E HA 0.730 5.079 4.350 -0.001 0.000 0.264 16 E C -0.244 176.327 176.600 -0.048 0.000 0.923 16 E CA -0.476 55.896 56.400 -0.047 0.000 0.802 16 E CB 1.721 31.391 29.700 -0.049 0.000 1.228 16 E HN 0.339 nan 8.360 nan 0.000 0.417 17 S N 0.979 116.643 115.700 -0.061 0.000 2.549 17 S HA 0.316 4.785 4.470 -0.001 0.000 0.280 17 S C 0.524 175.065 174.600 -0.098 0.000 1.109 17 S CA -1.042 57.116 58.200 -0.071 0.000 0.905 17 S CB 2.163 65.320 63.200 -0.071 0.000 1.081 17 S HN 0.414 nan 8.310 nan 0.000 0.477 18 K N 0.348 120.686 120.400 -0.103 0.000 2.020 18 K HA 0.001 4.320 4.320 -0.001 0.000 0.212 18 K C 0.123 176.562 176.600 -0.269 0.000 1.050 18 K CA 1.261 57.458 56.287 -0.150 0.000 0.929 18 K CB -0.241 32.184 32.500 -0.125 0.000 0.714 18 K HN 0.550 nan 8.250 nan 0.000 0.443 19 L N 1.203 122.259 121.223 -0.279 0.000 2.317 19 L HA 0.344 4.683 4.340 -0.001 0.000 0.281 19 L C -0.271 176.469 176.870 -0.216 0.000 1.024 19 L CA -0.579 54.039 54.840 -0.371 0.000 0.810 19 L CB 1.697 43.498 42.059 -0.431 0.000 1.240 19 L HN -0.014 nan 8.230 nan 0.000 0.427 20 K N 3.474 123.762 120.400 -0.188 0.000 2.378 20 K HA 0.707 5.027 4.320 -0.001 0.000 0.252 20 K C -1.575 174.973 176.600 -0.087 0.000 0.931 20 K CA -0.540 55.685 56.287 -0.103 0.000 0.794 20 K CB 2.246 34.703 32.500 -0.071 0.000 1.181 20 K HN 0.530 nan 8.250 nan 0.000 0.425 21 I N 3.112 123.649 120.570 -0.054 0.000 2.569 21 I HA 0.301 4.470 4.170 -0.001 0.000 0.290 21 I C -1.132 174.983 176.117 -0.004 0.000 1.088 21 I CA -0.629 60.655 61.300 -0.027 0.000 1.047 21 I CB 2.119 40.099 38.000 -0.034 0.000 1.237 21 I HN 0.661 nan 8.210 nan 0.000 0.421 22 D N 6.711 127.121 120.400 0.016 0.000 2.531 22 D HA 0.464 5.103 4.640 -0.001 0.000 0.244 22 D C -2.714 173.605 176.300 0.031 0.000 1.090 22 D CA -1.190 52.822 54.000 0.021 0.000 0.989 22 D CB 2.357 43.172 40.800 0.025 0.000 1.433 22 D HN 0.148 nan 8.370 nan 0.000 0.492 23 P HA 0.141 nan 4.420 nan 0.000 0.297 23 P C -0.564 176.758 177.300 0.036 0.000 1.342 23 P CA -0.368 62.751 63.100 0.032 0.000 0.801 23 P CB 0.814 32.528 31.700 0.024 0.000 0.920 24 D N 3.124 123.551 120.400 0.046 0.000 2.382 24 D HA -0.015 4.624 4.640 -0.001 0.000 0.259 24 D C 1.055 177.373 176.300 0.030 0.000 1.224 24 D CA 0.407 54.434 54.000 0.046 0.000 0.894 24 D CB 1.058 41.895 40.800 0.063 0.000 1.127 24 D HN 0.307 nan 8.370 nan 0.000 0.487 25 T N 3.027 117.595 114.554 0.024 0.000 2.643 25 T HA -0.184 4.165 4.350 -0.001 0.000 0.264 25 T C 1.792 176.496 174.700 0.008 0.000 1.045 25 T CA 0.556 62.665 62.100 0.015 0.000 1.155 25 T CB -0.001 68.875 68.868 0.014 0.000 0.863 25 T HN 0.325 nan 8.240 nan 0.000 0.420 26 K N 2.362 122.765 120.400 0.004 0.000 2.077 26 K HA -0.027 4.292 4.320 -0.001 0.000 0.213 26 K C 1.873 178.463 176.600 -0.017 0.000 1.051 26 K CA 1.658 57.939 56.287 -0.009 0.000 0.929 26 K CB -1.024 31.466 32.500 -0.018 0.000 0.715 26 K HN 0.618 nan 8.250 nan 0.000 0.451 27 A N 1.304 124.114 122.820 -0.016 0.000 3.204 27 A HA 0.531 4.850 4.320 -0.001 0.000 0.197 27 A C -2.263 175.319 177.584 -0.002 0.000 1.915 27 A CA -0.466 51.559 52.037 -0.021 0.000 0.878 27 A CB 0.018 18.999 19.000 -0.032 0.000 1.868 27 A HN 0.187 nan 8.150 nan 0.000 0.685 28 P HA 0.335 nan 4.420 nan 0.000 0.341 28 P C -1.112 176.202 177.300 0.024 0.000 1.290 28 P CA -0.736 62.372 63.100 0.014 0.000 1.376 28 P CB 1.283 32.988 31.700 0.010 0.000 2.406 29 N N -1.011 117.706 118.700 0.029 0.000 2.686 29 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 29 N C -0.991 174.541 175.510 0.038 0.000 1.082 29 N CA 1.271 54.342 53.050 0.035 0.000 0.725 29 N CB -1.079 37.430 38.487 0.037 0.000 1.009 29 N HN 0.700 nan 8.380 nan 0.000 0.545 30 A N -0.737 122.108 122.820 0.043 0.000 2.414 30 A HA 0.763 5.082 4.320 -0.001 0.000 0.306 30 A C -0.469 177.153 177.584 0.063 0.000 1.054 30 A CA -0.455 51.619 52.037 0.062 0.000 0.724 30 A CB 2.435 21.479 19.000 0.074 0.000 1.267 30 A HN 0.062 nan 8.150 nan 0.000 0.418 31 V N 1.110 121.070 119.914 0.077 0.000 3.001 31 V HA 0.716 4.836 4.120 -0.001 0.000 0.314 31 V C -0.991 175.161 176.094 0.096 0.000 1.099 31 V CA -0.451 61.892 62.300 0.073 0.000 0.989 31 V CB 2.316 34.173 31.823 0.056 0.000 1.040 31 V HN 0.826 nan 8.190 nan 0.000 0.434 32 V N 4.855 124.823 119.914 0.089 0.000 2.501 32 V HA 0.452 4.571 4.120 -0.001 0.000 0.277 32 V C -0.480 175.677 176.094 0.105 0.000 1.004 32 V CA -0.261 62.108 62.300 0.113 0.000 0.862 32 V CB 1.516 33.411 31.823 0.120 0.000 1.035 32 V HN 0.675 nan 8.190 nan 0.000 0.448 33 I N 4.344 124.998 120.570 0.139 0.000 2.452 33 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 33 I C 0.945 177.177 176.117 0.191 0.000 1.079 33 I CA 0.490 61.858 61.300 0.114 0.000 1.387 33 I CB 1.041 39.146 38.000 0.175 0.000 1.404 33 I HN 0.390 nan 8.210 nan 0.000 0.522 34 T N 5.636 120.223 114.554 0.056 0.000 2.847 34 T HA 0.524 4.873 4.350 -0.001 0.000 0.279 34 T C -0.711 173.975 174.700 -0.022 0.000 0.984 34 T CA 0.042 62.189 62.100 0.079 0.000 0.988 34 T CB 0.521 69.399 68.868 0.017 0.000 1.040 34 T HN 0.199 nan 8.240 nan 0.000 0.528 35 F N 1.373 121.100 119.950 -0.373 0.000 2.585 35 F HA 0.336 4.862 4.527 -0.001 0.000 0.319 35 F C 0.272 175.878 175.800 -0.323 0.000 1.165 35 F CA -0.912 56.778 58.000 -0.518 0.000 0.949 35 F CB 1.731 39.970 39.000 -1.269 0.000 1.218 35 F HN 0.428 nan 8.300 nan 0.000 0.453 36 E N 3.783 123.936 120.200 -0.078 0.000 2.231 36 E HA 0.283 4.632 4.350 -0.001 0.000 0.277 36 E C -0.396 176.217 176.600 0.022 0.000 0.999 36 E CA -0.739 55.647 56.400 -0.022 0.000 0.827 36 E CB 1.153 30.827 29.700 -0.043 0.000 1.101 36 E HN 0.372 nan 8.360 nan 0.000 0.393 37 K N 1.958 122.388 120.400 0.049 0.000 3.278 37 K HA -0.188 4.131 4.320 -0.001 0.000 0.270 37 K C -0.390 176.288 176.600 0.130 0.000 0.955 37 K CA 1.000 57.334 56.287 0.078 0.000 0.723 37 K CB -1.238 31.290 32.500 0.047 0.000 1.382 37 K HN 0.560 nan 8.250 nan 0.000 0.461 38 E N 0.131 120.430 120.200 0.165 0.000 2.430 38 E HA 0.425 4.774 4.350 -0.001 0.000 0.279 38 E C -0.183 176.609 176.600 0.320 0.000 1.003 38 E CA -0.519 56.017 56.400 0.225 0.000 0.801 38 E CB 2.049 31.893 29.700 0.239 0.000 1.313 38 E HN 0.275 nan 8.360 nan 0.000 0.459 39 D N -1.736 118.823 120.400 0.265 0.000 3.225 39 D HA 0.198 4.837 4.640 -0.001 0.000 0.294 39 D C 0.897 177.135 176.300 -0.102 0.000 1.306 39 D CA -0.273 53.798 54.000 0.118 0.000 1.019 39 D CB -0.162 40.618 40.800 -0.034 0.000 1.344 39 D HN 0.257 nan 8.370 nan 0.000 0.615 40 H N -0.424 118.480 119.070 -0.277 0.000 2.353 40 H HA -0.073 4.483 4.556 -0.001 0.000 0.298 40 H C 1.720 176.880 175.328 -0.280 0.000 1.103 40 H CA 2.398 58.216 56.048 -0.384 0.000 1.293 40 H CB -1.241 28.438 29.762 -0.137 0.000 1.372 40 H HN 0.491 nan 8.280 nan 0.000 0.501 41 T N 0.514 115.064 114.554 -0.007 0.000 2.751 41 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 41 T C 2.218 176.890 174.700 -0.046 0.000 1.045 41 T CA 1.631 63.723 62.100 -0.013 0.000 1.142 41 T CB -0.291 68.582 68.868 0.008 0.000 0.851 41 T HN 0.147 nan 8.240 nan 0.000 0.474 42 L N -0.046 121.132 121.223 -0.075 0.000 2.379 42 L HA 0.410 4.750 4.340 -0.001 0.000 0.190 42 L C 2.750 179.469 176.870 -0.252 0.000 1.111 42 L CA 1.165 55.976 54.840 -0.048 0.000 0.820 42 L CB -1.023 41.114 42.059 0.129 0.000 1.046 42 L HN 0.248 nan 8.230 nan 0.000 0.485 43 G N -0.018 108.341 108.800 -0.736 0.000 2.649 43 G HA2 -0.476 3.484 3.960 -0.001 0.000 0.220 43 G HA3 -0.476 3.484 3.960 -0.001 0.000 0.220 43 G C 1.391 175.813 174.900 -0.797 0.000 1.189 43 G CA 1.495 45.651 45.100 -1.575 0.000 0.777 43 G HN 0.466 nan 8.290 nan 0.000 0.602 44 N N -0.122 118.231 118.700 -0.577 0.000 2.223 44 N HA -0.058 4.682 4.740 -0.001 0.000 0.185 44 N C 2.030 177.519 175.510 -0.034 0.000 1.016 44 N CA 1.016 54.074 53.050 0.013 0.000 0.863 44 N CB -0.260 38.252 38.487 0.043 0.000 0.983 44 N HN 0.263 nan 8.380 nan 0.000 0.429 45 L N -0.116 121.061 121.223 -0.075 0.000 2.072 45 L HA 0.138 4.477 4.340 -0.001 0.000 0.205 45 L C 1.791 178.652 176.870 -0.015 0.000 1.079 45 L CA 1.134 55.956 54.840 -0.030 0.000 0.752 45 L CB -0.638 41.410 42.059 -0.018 0.000 0.906 45 L HN 0.138 nan 8.230 nan 0.000 0.436 46 I N -0.519 120.037 120.570 -0.023 0.000 2.179 46 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 46 I C 2.740 178.859 176.117 0.004 0.000 1.088 46 I CA 1.286 62.593 61.300 0.012 0.000 1.357 46 I CB -0.481 37.540 38.000 0.036 0.000 1.051 46 I HN 0.237 nan 8.210 nan 0.000 0.409 47 R N 0.475 120.973 120.500 -0.002 0.000 2.091 47 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 47 R C 2.235 178.515 176.300 -0.034 0.000 1.136 47 R CA 1.695 57.790 56.100 -0.008 0.000 0.959 47 R CB -0.286 30.031 30.300 0.027 0.000 0.856 47 R HN 0.411 nan 8.270 nan 0.000 0.437 48 A N 1.040 123.846 122.820 -0.023 0.000 1.855 48 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 48 A C 1.934 179.508 177.584 -0.016 0.000 1.191 48 A CA 1.243 53.264 52.037 -0.027 0.000 0.613 48 A CB -0.408 18.580 19.000 -0.021 0.000 0.829 48 A HN 0.299 nan 8.150 nan 0.000 0.442 49 E N 0.009 120.207 120.200 -0.004 0.000 2.070 49 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 49 E C 1.842 178.445 176.600 0.005 0.000 1.004 49 E CA 0.914 57.319 56.400 0.008 0.000 0.805 49 E CB -0.619 29.093 29.700 0.019 0.000 0.744 49 E HN 0.600 nan 8.360 nan 0.000 0.451 50 L N 0.131 121.352 121.223 -0.004 0.000 2.651 50 L HA -0.172 4.167 4.340 -0.001 0.000 0.236 50 L C 1.439 178.286 176.870 -0.038 0.000 1.173 50 L CA 0.370 55.199 54.840 -0.019 0.000 0.843 50 L CB 0.088 42.128 42.059 -0.032 0.000 0.964 50 L HN 0.040 nan 8.230 nan 0.000 0.454 51 L N -1.749 119.457 121.223 -0.029 0.000 2.966 51 L HA 0.167 4.506 4.340 -0.001 0.000 0.262 51 L C 1.443 178.308 176.870 -0.008 0.000 1.165 51 L CA 0.344 55.166 54.840 -0.030 0.000 0.978 51 L CB 0.091 42.121 42.059 -0.048 0.000 1.337 51 L HN 0.059 nan 8.230 nan 0.000 0.563 52 N N -0.624 118.079 118.700 0.004 0.000 2.409 52 N HA -0.030 4.709 4.740 -0.001 0.000 0.174 52 N C 0.378 175.905 175.510 0.028 0.000 1.037 52 N CA 0.277 53.335 53.050 0.014 0.000 0.898 52 N CB 0.294 38.790 38.487 0.015 0.000 1.010 52 N HN 0.306 nan 8.380 nan 0.000 0.445 53 D N 1.450 121.873 120.400 0.038 0.000 2.382 53 D HA -0.015 4.624 4.640 -0.001 0.000 0.259 53 D C 0.364 176.702 176.300 0.064 0.000 1.224 53 D CA -0.078 53.963 54.000 0.067 0.000 0.894 53 D CB 0.637 41.494 40.800 0.095 0.000 1.127 53 D HN 0.081 nan 8.370 nan 0.000 0.487 54 R N 2.905 123.445 120.500 0.067 0.000 2.366 54 R HA 0.002 4.342 4.340 -0.001 0.000 0.201 54 R C 0.715 177.063 176.300 0.079 0.000 1.057 54 R CA 0.441 56.577 56.100 0.060 0.000 1.086 54 R CB 0.287 30.617 30.300 0.050 0.000 0.914 54 R HN 0.267 nan 8.270 nan 0.000 0.476 55 K N 0.838 121.310 120.400 0.120 0.000 2.726 55 K HA 0.168 4.488 4.320 -0.001 0.000 0.209 55 K C -0.708 175.925 176.600 0.055 0.000 1.082 55 K CA 0.012 56.388 56.287 0.149 0.000 1.081 55 K CB 1.414 34.090 32.500 0.294 0.000 0.830 55 K HN -0.068 nan 8.250 nan 0.000 0.470 56 V N 1.353 121.271 119.914 0.007 0.000 2.384 56 V HA 0.255 4.375 4.120 -0.001 0.000 0.287 56 V C 1.472 177.572 176.094 0.010 0.000 1.020 56 V CA -0.625 61.647 62.300 -0.046 0.000 0.850 56 V CB 1.338 33.128 31.823 -0.056 0.000 0.987 56 V HN 0.118 nan 8.190 nan 0.000 0.436 57 L N 3.366 124.609 121.223 0.035 0.000 2.022 57 L HA 0.260 4.600 4.340 -0.001 0.000 0.204 57 L C 0.611 177.579 176.870 0.162 0.000 1.076 57 L CA 1.683 56.575 54.840 0.086 0.000 0.749 57 L CB -0.044 42.072 42.059 0.095 0.000 0.903 57 L HN 0.595 nan 8.230 nan 0.000 0.439 58 F N -0.185 119.747 119.950 -0.029 0.000 2.588 58 F HA 0.719 5.245 4.527 -0.001 0.000 0.310 58 F C -1.129 174.658 175.800 -0.022 0.000 1.082 58 F CA -0.923 57.062 58.000 -0.024 0.000 0.929 58 F CB 1.705 40.694 39.000 -0.019 0.000 1.254 58 F HN -0.121 nan 8.300 nan 0.000 0.455 59 A N 3.595 125.868 122.820 -0.912 0.000 2.532 59 A HA 0.916 5.235 4.320 -0.001 0.000 0.296 59 A C -1.849 175.291 177.584 -0.739 0.000 1.058 59 A CA 0.039 51.626 52.037 -0.750 0.000 0.729 59 A CB 0.876 19.694 19.000 -0.303 0.000 1.285 59 A HN 2.002 nan 8.150 nan 0.000 0.396 60 A N 0.933 123.405 122.820 -0.580 0.000 2.601 60 A HA 0.902 5.221 4.320 -0.001 0.000 0.291 60 A C -1.397 176.111 177.584 -0.127 0.000 1.075 60 A CA -0.253 51.566 52.037 -0.364 0.000 0.671 60 A CB 0.970 19.745 19.000 -0.375 0.000 1.277 60 A HN 2.281 nan 8.150 nan 0.000 0.417 61 Y N -0.318 119.878 120.300 -0.173 0.000 2.609 61 Y HA 0.858 5.408 4.550 -0.001 0.000 0.342 61 Y C -0.837 174.987 175.900 -0.127 0.000 1.058 61 Y CA -1.299 56.721 58.100 -0.135 0.000 1.055 61 Y CB 1.550 39.825 38.460 -0.308 0.000 1.292 61 Y HN 0.920 nan 8.280 nan 0.000 0.476 62 K N 1.215 121.837 120.400 0.371 0.000 2.557 62 K HA 0.603 4.923 4.320 -0.001 0.000 0.261 62 K C -1.838 174.965 176.600 0.337 0.000 0.932 62 K CA -0.969 55.455 56.287 0.230 0.000 0.829 62 K CB 2.479 35.033 32.500 0.091 0.000 1.358 62 K HN 1.016 nan 8.250 nan 0.000 0.430 63 V N 0.120 120.223 119.914 0.315 0.000 2.304 63 V HA 0.228 4.348 4.120 -0.001 0.000 0.269 63 V C 1.072 177.287 176.094 0.201 0.000 1.036 63 V CA -0.121 62.357 62.300 0.297 0.000 0.840 63 V CB 0.678 32.684 31.823 0.304 0.000 1.036 63 V HN 1.001 nan 8.190 nan 0.000 0.466 64 E N 2.844 123.168 120.200 0.206 0.000 2.055 64 E HA -0.236 4.113 4.350 -0.001 0.000 0.209 64 E C 0.507 177.182 176.600 0.124 0.000 1.036 64 E CA 2.525 59.022 56.400 0.161 0.000 0.849 64 E CB -0.013 29.801 29.700 0.189 0.000 0.767 64 E HN 0.965 nan 8.360 nan 0.000 0.461 65 H N -1.850 117.253 119.070 0.055 0.000 2.717 65 H HA 0.143 4.699 4.556 -0.000 0.000 0.366 65 H C -1.992 173.257 175.328 -0.132 0.000 1.132 65 H CA -1.957 54.030 56.048 -0.101 0.000 1.180 65 H CB 2.115 31.756 29.762 -0.201 0.000 1.678 65 H HN -0.153 nan 8.280 nan 0.000 0.537 66 P HA -0.139 nan 4.420 nan 0.000 0.221 66 P C 1.131 178.525 177.300 0.157 0.000 1.150 66 P CA 1.117 64.223 63.100 0.009 0.000 0.800 66 P CB 0.151 31.771 31.700 -0.132 0.000 0.787 67 F N -0.790 119.185 119.950 0.042 0.000 2.307 67 F HA -0.070 4.458 4.527 0.000 0.000 0.301 67 F C 1.284 176.982 175.800 -0.169 0.000 1.076 67 F CA 0.138 57.931 58.000 -0.345 0.000 1.383 67 F CB -0.297 38.113 39.000 -0.982 0.000 1.055 67 F HN -0.181 nan 8.300 nan 0.000 0.526 68 F N -0.848 119.254 119.950 0.253 0.000 2.458 68 F HA 0.508 5.034 4.527 -0.001 0.000 0.330 68 F C 0.544 176.415 175.800 0.117 0.000 1.082 68 F CA -1.410 56.673 58.000 0.139 0.000 0.995 68 F CB 1.171 40.235 39.000 0.107 0.000 1.170 68 F HN -0.398 nan 8.300 nan 0.000 0.478 69 A N 3.281 126.279 122.820 0.298 0.000 3.105 69 A HA 0.310 4.629 4.320 -0.001 0.000 0.272 69 A C 0.276 177.971 177.584 0.185 0.000 1.466 69 A CA -0.475 51.677 52.037 0.192 0.000 1.101 69 A CB -0.855 18.220 19.000 0.125 0.000 1.065 69 A HN 0.856 nan 8.150 nan 0.000 0.643 70 R N -1.169 119.471 120.500 0.234 0.000 3.055 70 R HA 0.933 5.273 4.340 -0.001 0.000 0.231 70 R C -0.660 175.843 176.300 0.338 0.000 1.443 70 R CA -0.664 55.558 56.100 0.203 0.000 1.063 70 R CB 0.983 31.381 30.300 0.163 0.000 1.514 70 R HN 0.603 nan 8.270 nan 0.000 0.510 71 F N -2.242 117.794 119.950 0.145 0.000 2.740 71 F HA 0.439 4.965 4.527 -0.001 0.000 0.312 71 F C -2.286 173.596 175.800 0.136 0.000 1.121 71 F CA -1.364 56.698 58.000 0.104 0.000 0.977 71 F CB 1.366 40.351 39.000 -0.024 0.000 1.265 71 F HN 0.468 nan 8.300 nan 0.000 0.443 72 K N 4.047 124.803 120.400 0.593 0.000 2.394 72 K HA 0.610 4.930 4.320 -0.001 0.000 0.260 72 K C -1.537 175.324 176.600 0.434 0.000 0.967 72 K CA -0.923 55.619 56.287 0.425 0.000 0.855 72 K CB 2.369 35.031 32.500 0.270 0.000 1.101 72 K HN 0.736 nan 8.250 nan 0.000 0.433 73 L N 3.182 124.657 121.223 0.420 0.000 2.292 73 L HA 0.359 4.698 4.340 -0.001 0.000 0.284 73 L C -0.460 176.537 176.870 0.212 0.000 1.065 73 L CA -0.084 54.944 54.840 0.313 0.000 0.806 73 L CB 0.761 43.020 42.059 0.333 0.000 1.175 73 L HN 0.520 nan 8.230 nan 0.000 0.431 74 R N 6.042 126.610 120.500 0.113 0.000 2.437 74 R HA 0.669 5.008 4.340 -0.001 0.000 0.310 74 R C -1.566 174.751 176.300 0.028 0.000 0.955 74 R CA -0.547 55.621 56.100 0.113 0.000 0.851 74 R CB 0.909 31.336 30.300 0.211 0.000 1.161 74 R HN 0.740 nan 8.270 nan 0.000 0.446 75 I N 3.541 124.163 120.570 0.087 0.000 2.498 75 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 75 I C -0.770 175.415 176.117 0.114 0.000 1.032 75 I CA -0.944 60.388 61.300 0.053 0.000 1.073 75 I CB 2.190 40.191 38.000 0.002 0.000 1.251 75 I HN 0.559 nan 8.210 nan 0.000 0.426 76 Q N 5.333 125.230 119.800 0.161 0.000 2.340 76 Q HA 0.737 5.076 4.340 -0.001 0.000 0.268 76 Q C -1.284 174.745 176.000 0.049 0.000 1.031 76 Q CA -0.400 55.484 55.803 0.135 0.000 0.804 76 Q CB 2.291 31.157 28.738 0.213 0.000 1.286 76 Q HN 0.809 nan 8.270 nan 0.000 0.448 77 T N -0.215 114.338 114.554 -0.002 0.000 2.883 77 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 77 T C -0.159 174.547 174.700 0.009 0.000 1.117 77 T CA -0.790 61.279 62.100 -0.052 0.000 1.006 77 T CB 1.291 70.024 68.868 -0.225 0.000 1.191 77 T HN 0.553 nan 8.240 nan 0.000 0.508 78 T N 1.874 116.448 114.554 0.034 0.000 2.870 78 T HA -0.052 4.297 4.350 -0.001 0.000 0.311 78 T C 0.463 175.216 174.700 0.088 0.000 1.052 78 T CA 0.537 62.685 62.100 0.080 0.000 1.131 78 T CB -0.097 68.853 68.868 0.137 0.000 1.082 78 T HN 0.744 nan 8.240 nan 0.000 0.511 79 E N 0.995 121.236 120.200 0.068 0.000 2.498 79 E HA 0.233 4.583 4.350 -0.001 0.000 0.252 79 E C 1.174 177.821 176.600 0.078 0.000 1.025 79 E CA 0.704 57.140 56.400 0.060 0.000 0.938 79 E CB -0.500 29.226 29.700 0.043 0.000 0.947 79 E HN 0.848 nan 8.360 nan 0.000 0.478 80 G N 4.350 113.202 108.800 0.086 0.000 3.038 80 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.197 80 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.197 80 G C -0.343 174.642 174.900 0.141 0.000 1.925 80 G CA -0.197 44.959 45.100 0.094 0.000 1.405 80 G HN 0.631 nan 8.290 nan 0.000 0.524 81 Y N 2.918 123.231 120.300 0.022 0.000 2.712 81 Y HA 0.361 4.911 4.550 -0.001 0.000 0.333 81 Y C 0.025 175.941 175.900 0.027 0.000 1.225 81 Y CA 0.464 58.578 58.100 0.024 0.000 1.499 81 Y CB 0.685 39.162 38.460 0.027 0.000 1.288 81 Y HN 0.353 nan 8.280 nan 0.000 0.575 82 D N 8.921 129.532 120.400 0.352 0.000 2.427 82 D HA 0.218 4.857 4.640 -0.001 0.000 0.226 82 D C -1.663 174.729 176.300 0.153 0.000 1.076 82 D CA -2.530 51.575 54.000 0.175 0.000 0.849 82 D CB 1.354 42.224 40.800 0.117 0.000 1.052 82 D HN 0.220 nan 8.370 nan 0.000 0.515 83 P HA -0.361 nan 4.420 nan 0.000 0.233 83 P C 0.965 178.279 177.300 0.024 0.000 1.141 83 P CA 1.767 64.834 63.100 -0.055 0.000 0.951 83 P CB 0.254 31.942 31.700 -0.019 0.000 0.778 84 K N -0.729 119.707 120.400 0.061 0.000 2.077 84 K HA -0.208 4.111 4.320 -0.001 0.000 0.213 84 K C 2.057 178.719 176.600 0.103 0.000 1.051 84 K CA 2.006 58.333 56.287 0.067 0.000 0.929 84 K CB -0.558 31.975 32.500 0.056 0.000 0.715 84 K HN 0.289 nan 8.250 nan 0.000 0.451 85 D N 0.054 120.558 120.400 0.174 0.000 2.097 85 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 85 D C 1.980 178.471 176.300 0.317 0.000 0.984 85 D CA 1.255 55.404 54.000 0.247 0.000 0.826 85 D CB -0.083 40.904 40.800 0.312 0.000 0.973 85 D HN 0.222 nan 8.370 nan 0.000 0.460 86 A N 1.222 124.227 122.820 0.307 0.000 1.958 86 A HA -0.212 4.107 4.320 -0.001 0.000 0.221 86 A C 2.162 179.780 177.584 0.056 0.000 1.178 86 A CA 1.296 53.324 52.037 -0.015 0.000 0.642 86 A CB -0.636 18.081 19.000 -0.472 0.000 0.816 86 A HN 0.269 nan 8.150 nan 0.000 0.453 87 L N -0.835 120.428 121.223 0.067 0.000 2.095 87 L HA 0.007 4.347 4.340 -0.001 0.000 0.204 87 L C 2.088 179.014 176.870 0.093 0.000 1.080 87 L CA 2.022 56.911 54.840 0.082 0.000 0.759 87 L CB -0.593 41.519 42.059 0.088 0.000 0.914 87 L HN 0.309 nan 8.230 nan 0.000 0.439 88 K N -0.077 120.381 120.400 0.096 0.000 1.965 88 K HA -0.179 4.141 4.320 -0.001 0.000 0.220 88 K C 1.906 178.557 176.600 0.084 0.000 1.046 88 K CA 1.853 58.189 56.287 0.082 0.000 0.974 88 K CB -0.502 32.044 32.500 0.077 0.000 0.738 88 K HN 0.427 nan 8.250 nan 0.000 0.444 89 N N 0.560 119.321 118.700 0.102 0.000 2.157 89 N HA -0.348 4.391 4.740 -0.001 0.000 0.198 89 N C 1.793 177.351 175.510 0.080 0.000 0.987 89 N CA 1.774 54.880 53.050 0.094 0.000 0.899 89 N CB -0.461 38.109 38.487 0.139 0.000 1.077 89 N HN 0.305 nan 8.380 nan 0.000 0.586 90 A N 1.611 124.483 122.820 0.088 0.000 1.891 90 A HA -0.327 3.993 4.320 -0.001 0.000 0.221 90 A C 2.775 180.397 177.584 0.063 0.000 1.394 90 A CA 2.506 54.585 52.037 0.070 0.000 0.730 90 A CB -1.538 17.503 19.000 0.069 0.000 0.845 90 A HN 0.643 nan 8.150 nan 0.000 0.471 91 C N -0.518 118.824 119.300 0.071 0.000 2.369 91 C HA -0.212 4.247 4.460 -0.001 0.000 0.273 91 C C 2.681 177.702 174.990 0.051 0.000 1.172 91 C CA 1.217 60.275 59.018 0.066 0.000 1.791 91 C CB -1.952 25.833 27.740 0.075 0.000 2.086 91 C HN 0.696 nan 8.230 nan 0.000 0.459 92 N N 0.664 119.393 118.700 0.049 0.000 2.013 92 N HA -0.146 4.594 4.740 -0.001 0.000 0.195 92 N C 2.004 177.536 175.510 0.036 0.000 1.051 92 N CA 1.828 54.901 53.050 0.039 0.000 0.851 92 N CB -0.878 37.632 38.487 0.038 0.000 1.044 92 N HN 0.569 nan 8.380 nan 0.000 0.422 93 S N 0.647 116.370 115.700 0.038 0.000 2.413 93 S HA -0.164 4.306 4.470 -0.001 0.000 0.237 93 S C 1.927 176.545 174.600 0.030 0.000 1.044 93 S CA 0.903 59.124 58.200 0.034 0.000 1.024 93 S CB -0.190 63.032 63.200 0.037 0.000 0.829 93 S HN 0.133 nan 8.310 nan 0.000 0.475 94 I N 1.613 122.202 120.570 0.032 0.000 2.163 94 I HA -0.079 4.091 4.170 -0.001 0.000 0.240 94 I C 2.212 178.344 176.117 0.024 0.000 1.081 94 I CA 1.111 62.428 61.300 0.028 0.000 1.353 94 I CB -0.749 37.270 38.000 0.032 0.000 1.054 94 I HN 0.350 nan 8.210 nan 0.000 0.407 95 I N 0.575 121.161 120.570 0.026 0.000 2.118 95 I HA -0.370 3.799 4.170 -0.001 0.000 0.241 95 I C 2.262 178.391 176.117 0.020 0.000 1.070 95 I CA 1.541 62.854 61.300 0.022 0.000 1.327 95 I CB -0.727 37.288 38.000 0.024 0.000 1.034 95 I HN 0.337 nan 8.210 nan 0.000 0.405 96 N N 1.397 120.110 118.700 0.022 0.000 2.043 96 N HA -0.200 4.539 4.740 -0.001 0.000 0.193 96 N C 1.766 177.289 175.510 0.022 0.000 1.037 96 N CA 1.517 54.580 53.050 0.022 0.000 0.851 96 N CB -0.375 38.126 38.487 0.023 0.000 1.027 96 N HN 0.476 nan 8.380 nan 0.000 0.422 97 K N 1.105 121.519 120.400 0.023 0.000 2.044 97 K HA -0.090 4.229 4.320 -0.001 0.000 0.210 97 K C 2.330 178.943 176.600 0.022 0.000 1.049 97 K CA 0.924 57.225 56.287 0.023 0.000 0.927 97 K CB -0.367 32.146 32.500 0.021 0.000 0.713 97 K HN 0.168 nan 8.250 nan 0.000 0.443 98 L N 0.395 121.628 121.223 0.017 0.000 2.017 98 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 98 L C 2.692 179.569 176.870 0.013 0.000 1.073 98 L CA 1.525 56.371 54.840 0.010 0.000 0.745 98 L CB -1.061 41.001 42.059 0.005 0.000 0.894 98 L HN 0.377 nan 8.230 nan 0.000 0.432 99 G N -0.434 108.376 108.800 0.016 0.000 2.421 99 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 99 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 99 G C 1.769 176.687 174.900 0.030 0.000 1.171 99 G CA 0.969 46.080 45.100 0.020 0.000 0.775 99 G HN 0.468 nan 8.290 nan 0.000 0.543 100 A N 0.846 123.684 122.820 0.031 0.000 1.882 100 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 100 A C 2.411 180.026 177.584 0.051 0.000 1.253 100 A CA 1.931 53.990 52.037 0.037 0.000 0.664 100 A CB -0.933 18.087 19.000 0.033 0.000 0.838 100 A HN 0.394 nan 8.150 nan 0.000 0.460 101 L N -0.299 120.955 121.223 0.052 0.000 1.971 101 L HA -0.285 4.054 4.340 -0.001 0.000 0.215 101 L C 2.713 179.643 176.870 0.098 0.000 1.072 101 L CA 2.811 57.695 54.840 0.074 0.000 0.758 101 L CB -0.608 41.483 42.059 0.052 0.000 0.889 101 L HN 0.718 nan 8.230 nan 0.000 0.433 102 K N -0.840 119.594 120.400 0.056 0.000 2.097 102 K HA -0.269 4.051 4.320 -0.001 0.000 0.214 102 K C 1.761 178.426 176.600 0.109 0.000 1.052 102 K CA 2.638 58.954 56.287 0.049 0.000 0.932 102 K CB -0.394 32.113 32.500 0.013 0.000 0.716 102 K HN 0.331 nan 8.250 nan 0.000 0.455 103 T N 1.259 115.866 114.554 0.089 0.000 2.569 103 T HA -0.139 4.210 4.350 -0.001 0.000 0.263 103 T C 1.628 176.401 174.700 0.123 0.000 1.074 103 T CA 1.617 63.773 62.100 0.093 0.000 1.176 103 T CB -0.555 68.352 68.868 0.064 0.000 0.863 103 T HN 0.351 nan 8.240 nan 0.000 0.410 104 N N 0.684 119.451 118.700 0.112 0.000 2.132 104 N HA -0.118 4.621 4.740 -0.001 0.000 0.191 104 N C 1.581 177.167 175.510 0.126 0.000 1.015 104 N CA 1.161 54.272 53.050 0.102 0.000 0.864 104 N CB -0.553 37.987 38.487 0.089 0.000 1.006 104 N HN 0.421 nan 8.380 nan 0.000 0.430 105 F N 2.086 122.069 119.950 0.054 0.000 2.098 105 F HA -0.055 4.472 4.527 -0.001 0.000 0.294 105 F C 2.176 178.053 175.800 0.128 0.000 1.107 105 F CA 1.188 59.235 58.000 0.077 0.000 1.234 105 F CB -0.176 38.848 39.000 0.040 0.000 1.002 105 F HN -0.025 nan 8.300 nan 0.000 0.472 106 E N -0.400 120.023 120.200 0.372 0.000 2.273 106 E HA -0.205 4.145 4.350 -0.001 0.000 0.198 106 E C 1.986 178.695 176.600 0.183 0.000 1.002 106 E CA 1.570 58.147 56.400 0.295 0.000 0.828 106 E CB -0.276 29.551 29.700 0.212 0.000 0.747 106 E HN 0.458 nan 8.360 nan 0.000 0.491 107 T N 0.601 115.214 114.554 0.099 0.000 2.735 107 T HA -0.073 4.277 4.350 -0.001 0.000 0.256 107 T C 1.640 176.339 174.700 -0.003 0.000 1.042 107 T CA 0.613 62.743 62.100 0.049 0.000 1.147 107 T CB -0.019 68.870 68.868 0.036 0.000 0.865 107 T HN 0.106 nan 8.240 nan 0.000 0.421 108 E N 0.276 120.442 120.200 -0.057 0.000 2.347 108 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 108 E C 1.814 178.321 176.600 -0.154 0.000 1.008 108 E CA 0.230 56.565 56.400 -0.109 0.000 0.852 108 E CB -0.062 29.565 29.700 -0.121 0.000 0.783 108 E HN 0.643 nan 8.360 nan 0.000 0.505 109 W N 1.848 122.947 121.300 -0.335 0.000 2.358 109 W HA -0.184 4.476 4.660 -0.001 0.000 0.303 109 W C 1.375 177.815 176.519 -0.132 0.000 1.208 109 W CA 0.857 58.017 57.345 -0.308 0.000 1.274 109 W CB -0.153 29.173 29.460 -0.222 0.000 1.138 109 W HN 0.036 nan 8.180 nan 0.000 0.515 110 N N 1.369 119.981 118.700 -0.146 0.000 2.120 110 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 110 N C 1.872 177.238 175.510 -0.239 0.000 1.024 110 N CA 2.162 55.098 53.050 -0.191 0.000 0.852 110 N CB -0.821 37.662 38.487 -0.007 0.000 1.003 110 N HN 0.327 nan 8.380 nan 0.000 0.424 111 L N -0.029 121.083 121.223 -0.185 0.000 2.622 111 L HA 0.080 4.419 4.340 -0.001 0.000 0.233 111 L C 0.484 177.235 176.870 -0.197 0.000 1.156 111 L CA 0.529 55.273 54.840 -0.159 0.000 0.866 111 L CB -0.354 41.642 42.059 -0.105 0.000 0.980 111 L HN -0.025 nan 8.230 nan 0.000 0.448 112 Q N 1.082 120.704 119.800 -0.297 0.000 2.235 112 Q HA 0.376 4.715 4.340 -0.001 0.000 0.256 112 Q C -0.126 175.698 176.000 -0.294 0.000 0.951 112 Q CA -0.228 55.411 55.803 -0.272 0.000 0.890 112 Q CB 2.155 30.724 28.738 -0.283 0.000 1.279 112 Q HN 0.130 nan 8.270 nan 0.000 0.444 113 T N 0.723 115.159 114.554 -0.197 0.000 2.849 113 T HA 0.545 4.894 4.350 -0.001 0.000 0.284 113 T C 0.462 175.067 174.700 -0.158 0.000 1.004 113 T CA -0.568 61.436 62.100 -0.161 0.000 1.021 113 T CB 0.608 69.415 68.868 -0.102 0.000 1.013 113 T HN 0.594 nan 8.240 nan 0.000 0.527 114 L N 0.000 121.153 121.223 -0.116 0.000 2.949 114 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 114 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 114 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502