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 1wn3_1_C DATA FIRST_RESID 3 DATA SEQUENCE DPFMEALGLK VLHLAPGEAV VAGEVRADHL NLHGTAHGGF LYALADSAFA DATA SEQUENCE LASNTRGPAV ALSCRMDYFR PLGAGARVEA RAVEVNLSRR TATYRVEVVS DATA SEQUENCE EGKLVALFTG TVFRL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.336 176.300 0.060 0.000 2.045 3 D CA 0.000 54.021 54.000 0.035 0.000 0.868 3 D CB 0.000 40.818 40.800 0.030 0.000 0.688 4 P HA -0.127 nan 4.420 nan 0.000 0.215 4 P C 1.464 178.861 177.300 0.162 0.000 1.163 4 P CA 0.798 63.957 63.100 0.100 0.000 0.894 4 P CB 0.021 31.777 31.700 0.093 0.000 0.791 5 F N -0.752 119.205 119.950 0.012 0.000 2.171 5 F HA -0.131 4.396 4.527 0.000 0.000 0.300 5 F C 2.234 178.045 175.800 0.018 0.000 1.090 5 F CA 1.411 59.423 58.000 0.020 0.000 1.293 5 F CB -0.813 38.197 39.000 0.016 0.000 1.013 5 F HN -0.183 nan 8.300 nan 0.000 0.486 6 M N -0.479 119.121 119.600 0.000 0.000 2.117 6 M HA -0.178 4.302 4.480 0.001 0.000 0.262 6 M C 2.080 178.330 176.300 -0.084 0.000 1.065 6 M CA 1.453 56.689 55.300 -0.107 0.000 1.114 6 M CB -0.433 32.140 32.600 -0.046 0.000 1.361 6 M HN -0.011 nan 8.290 nan 0.000 0.408 7 E N 0.430 120.617 120.200 -0.021 0.000 2.106 7 E HA -0.110 4.240 4.350 0.001 0.000 0.192 7 E C 2.117 178.717 176.600 -0.001 0.000 0.984 7 E CA 1.412 57.811 56.400 -0.003 0.000 0.806 7 E CB -0.367 29.343 29.700 0.018 0.000 0.750 7 E HN 0.484 nan 8.360 nan 0.000 0.458 8 A N 1.196 124.014 122.820 -0.003 0.000 1.940 8 A HA -0.134 4.187 4.320 0.001 0.000 0.219 8 A C 2.236 179.819 177.584 -0.003 0.000 1.176 8 A CA 1.121 53.167 52.037 0.015 0.000 0.631 8 A CB -0.584 18.460 19.000 0.073 0.000 0.814 8 A HN 0.202 nan 8.150 nan 0.000 0.446 9 L N -1.294 119.859 121.223 -0.116 0.000 2.591 9 L HA 0.189 4.530 4.340 0.001 0.000 0.228 9 L C 1.586 178.530 176.870 0.124 0.000 1.133 9 L CA 0.447 55.278 54.840 -0.015 0.000 0.880 9 L CB -0.429 41.459 42.059 -0.285 0.000 1.033 9 L HN 0.589 nan 8.230 nan 0.000 0.450 10 G N 1.053 109.887 108.800 0.057 0.000 2.176 10 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 10 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 10 G C 0.157 175.089 174.900 0.052 0.000 1.024 10 G CA -0.107 45.036 45.100 0.073 0.000 0.755 10 G HN 0.248 nan 8.290 nan 0.000 0.507 11 L N -0.463 120.755 121.223 -0.008 0.000 2.395 11 L HA 0.594 4.934 4.340 0.001 0.000 0.269 11 L C 0.636 177.490 176.870 -0.027 0.000 1.133 11 L CA -0.382 54.436 54.840 -0.037 0.000 0.812 11 L CB 1.397 43.386 42.059 -0.117 0.000 1.125 11 L HN 0.212 nan 8.230 nan 0.000 0.452 12 K N 1.613 122.000 120.400 -0.021 0.000 2.378 12 K HA 0.490 4.811 4.320 0.001 0.000 0.252 12 K C -1.346 175.242 176.600 -0.020 0.000 0.931 12 K CA -0.686 55.592 56.287 -0.014 0.000 0.794 12 K CB 2.207 34.708 32.500 0.001 0.000 1.181 12 K HN 0.317 nan 8.250 nan 0.000 0.425 13 V N 6.573 126.475 119.914 -0.021 0.000 2.455 13 V HA 0.104 4.224 4.120 0.001 0.000 0.273 13 V C 1.040 177.134 176.094 -0.000 0.000 1.045 13 V CA -0.086 62.201 62.300 -0.022 0.000 0.976 13 V CB 0.892 32.695 31.823 -0.034 0.000 0.993 13 V HN 0.831 nan 8.190 nan 0.000 0.475 14 L N 3.298 124.532 121.223 0.020 0.000 2.316 14 L HA 0.301 4.641 4.340 0.001 0.000 0.207 14 L C 0.625 177.560 176.870 0.110 0.000 1.070 14 L CA 0.484 55.354 54.840 0.049 0.000 0.820 14 L CB 0.109 42.196 42.059 0.046 0.000 0.992 14 L HN 0.738 nan 8.230 nan 0.000 0.466 15 H N -0.487 118.571 119.070 -0.021 0.000 2.865 15 H HA 0.634 5.191 4.556 0.002 0.000 0.362 15 H C -1.682 173.632 175.328 -0.022 0.000 1.114 15 H CA -0.827 55.211 56.048 -0.017 0.000 1.208 15 H CB 2.002 31.757 29.762 -0.011 0.000 1.727 15 H HN -0.170 nan 8.280 nan 0.000 0.534 16 L N 4.209 125.088 121.223 -0.572 0.000 2.516 16 L HA 0.865 5.206 4.340 0.001 0.000 0.267 16 L C -1.575 175.006 176.870 -0.481 0.000 0.957 16 L CA 0.140 54.738 54.840 -0.404 0.000 0.860 16 L CB 1.277 43.216 42.059 -0.201 0.000 1.265 16 L HN 0.881 nan 8.230 nan 0.000 0.403 17 A N 4.620 127.231 122.820 -0.349 0.000 2.583 17 A HA 0.944 5.265 4.320 0.001 0.000 0.289 17 A C -2.954 174.587 177.584 -0.073 0.000 1.151 17 A CA -1.509 50.413 52.037 -0.193 0.000 0.695 17 A CB 1.238 20.156 19.000 -0.137 0.000 1.290 17 A HN 0.491 nan 8.150 nan 0.000 0.419 18 P HA 0.259 nan 4.420 nan 0.000 0.258 18 P C 0.873 178.197 177.300 0.041 0.000 1.187 18 P CA 2.376 65.479 63.100 0.004 0.000 0.767 18 P CB 0.222 31.928 31.700 0.010 0.000 0.770 19 G N 2.376 111.216 108.800 0.067 0.000 2.168 19 G HA2 -0.242 3.718 3.960 0.001 0.000 0.257 19 G HA3 -0.242 3.718 3.960 0.001 0.000 0.257 19 G C -0.103 174.910 174.900 0.189 0.000 0.997 19 G CA 0.496 45.697 45.100 0.167 0.000 0.708 19 G HN 0.686 nan 8.290 nan 0.000 0.520 20 E N -1.705 118.548 120.200 0.088 0.000 2.412 20 E HA 0.812 5.163 4.350 0.001 0.000 0.279 20 E C -0.638 175.970 176.600 0.014 0.000 0.984 20 E CA -0.721 55.735 56.400 0.092 0.000 0.788 20 E CB 1.678 31.457 29.700 0.132 0.000 1.277 20 E HN 1.557 nan 8.360 nan 0.000 0.455 21 A N 1.089 123.930 122.820 0.035 0.000 2.594 21 A HA 0.585 4.906 4.320 0.001 0.000 0.296 21 A C -1.692 175.914 177.584 0.036 0.000 1.061 21 A CA -0.651 51.383 52.037 -0.005 0.000 0.689 21 A CB 1.955 20.907 19.000 -0.081 0.000 1.280 21 A HN 0.403 nan 8.150 nan 0.000 0.406 22 V N 1.568 121.514 119.914 0.053 0.000 2.525 22 V HA 0.621 4.741 4.120 0.001 0.000 0.299 22 V C -0.599 175.497 176.094 0.003 0.000 1.034 22 V CA -0.530 61.794 62.300 0.041 0.000 0.863 22 V CB 1.560 33.434 31.823 0.085 0.000 0.999 22 V HN 0.812 nan 8.190 nan 0.000 0.423 23 V N 3.412 123.305 119.914 -0.035 0.000 2.680 23 V HA 0.948 5.069 4.120 0.001 0.000 0.309 23 V C 0.150 176.215 176.094 -0.047 0.000 1.052 23 V CA -0.416 61.853 62.300 -0.053 0.000 0.908 23 V CB 1.961 33.726 31.823 -0.096 0.000 1.001 23 V HN 1.032 nan 8.190 nan 0.000 0.431 24 A N 2.448 125.250 122.820 -0.031 0.000 2.413 24 A HA 1.054 5.374 4.320 0.001 0.000 0.307 24 A C -0.071 177.515 177.584 0.002 0.000 1.087 24 A CA -0.015 52.016 52.037 -0.011 0.000 0.750 24 A CB 2.128 21.134 19.000 0.009 0.000 1.296 24 A HN 1.362 nan 8.150 nan 0.000 0.423 25 G N -0.631 108.194 108.800 0.041 0.000 2.682 25 G HA2 0.591 4.552 3.960 0.001 0.000 0.303 25 G HA3 0.591 4.552 3.960 0.001 0.000 0.303 25 G C -1.630 173.367 174.900 0.161 0.000 1.341 25 G CA -0.245 44.921 45.100 0.109 0.000 0.784 25 G HN 0.861 nan 8.290 nan 0.000 0.497 26 E N -0.636 119.700 120.200 0.228 0.000 2.308 26 E HA 0.494 4.845 4.350 0.001 0.000 0.275 26 E C -1.125 175.595 176.600 0.201 0.000 0.890 26 E CA -0.688 55.818 56.400 0.177 0.000 0.754 26 E CB 2.625 32.385 29.700 0.101 0.000 1.207 26 E HN 0.289 nan 8.360 nan 0.000 0.426 27 V N 4.758 124.744 119.914 0.121 0.000 2.439 27 V HA 0.235 4.356 4.120 0.001 0.000 0.271 27 V C 0.479 176.535 176.094 -0.062 0.000 1.040 27 V CA 0.201 62.490 62.300 -0.017 0.000 1.002 27 V CB 0.174 31.994 31.823 -0.005 0.000 1.000 27 V HN 0.598 nan 8.190 nan 0.000 0.477 28 R N 3.369 123.750 120.500 -0.198 0.000 2.691 28 R HA 0.638 4.978 4.340 0.001 0.000 0.259 28 R C 1.499 177.592 176.300 -0.345 0.000 1.048 28 R CA -0.254 55.637 56.100 -0.348 0.000 1.086 28 R CB 0.924 30.892 30.300 -0.554 0.000 1.166 28 R HN 0.648 nan 8.270 nan 0.000 0.526 29 A N 1.188 123.863 122.820 -0.243 0.000 1.986 29 A HA -0.209 4.112 4.320 0.001 0.000 0.220 29 A C 1.309 178.784 177.584 -0.182 0.000 1.171 29 A CA 2.123 54.061 52.037 -0.165 0.000 0.640 29 A CB -0.577 18.353 19.000 -0.117 0.000 0.811 29 A HN 0.873 nan 8.150 nan 0.000 0.451 30 D N -1.686 118.538 120.400 -0.293 0.000 2.336 30 D HA -0.062 4.579 4.640 0.001 0.000 0.229 30 D C 0.775 176.991 176.300 -0.139 0.000 1.061 30 D CA 0.578 54.451 54.000 -0.212 0.000 0.875 30 D CB -0.761 39.920 40.800 -0.198 0.000 0.904 30 D HN 0.764 nan 8.370 nan 0.000 0.525 31 H N -0.445 118.494 119.070 -0.218 0.000 2.652 31 H HA 0.309 4.865 4.556 0.001 0.000 0.274 31 H C 0.511 175.747 175.328 -0.153 0.000 1.021 31 H CA -0.557 55.288 56.048 -0.338 0.000 1.187 31 H CB 0.962 30.166 29.762 -0.930 0.000 1.505 31 H HN -0.035 nan 8.280 nan 0.000 0.530 32 L N 1.863 123.101 121.223 0.024 0.000 2.439 32 L HA 0.131 4.471 4.340 0.001 0.000 0.261 32 L C 0.475 177.419 176.870 0.124 0.000 1.153 32 L CA -0.788 54.087 54.840 0.059 0.000 0.808 32 L CB 0.615 42.683 42.059 0.014 0.000 1.126 32 L HN 0.364 nan 8.230 nan 0.000 0.460 33 N N 0.681 119.444 118.700 0.105 0.000 2.681 33 N HA 0.257 4.998 4.740 0.001 0.000 0.311 33 N C 0.495 175.999 175.510 -0.010 0.000 1.303 33 N CA -0.775 52.322 53.050 0.078 0.000 0.926 33 N CB -0.007 38.402 38.487 -0.129 0.000 1.136 33 N HN 0.403 nan 8.380 nan 0.000 0.592 34 L N -3.236 117.917 121.223 -0.117 0.000 2.450 34 L HA 0.119 4.460 4.340 0.001 0.000 0.224 34 L C 1.126 177.894 176.870 -0.169 0.000 1.149 34 L CA 1.487 56.225 54.840 -0.170 0.000 0.816 34 L CB -1.400 40.502 42.059 -0.261 0.000 0.932 34 L HN 0.513 nan 8.230 nan 0.000 0.449 35 H N 0.472 119.527 119.070 -0.025 0.000 2.551 35 H HA 0.421 4.977 4.556 0.000 0.000 0.271 35 H C 1.705 177.024 175.328 -0.016 0.000 0.984 35 H CA 0.118 56.151 56.048 -0.025 0.000 1.164 35 H CB 0.476 30.214 29.762 -0.040 0.000 1.437 35 H HN 0.444 nan 8.280 nan 0.000 0.550 36 G N 1.709 110.560 108.800 0.086 0.000 2.136 36 G HA2 -0.290 3.671 3.960 0.001 0.000 0.242 36 G HA3 -0.290 3.671 3.960 0.001 0.000 0.242 36 G C 0.640 175.569 174.900 0.048 0.000 0.989 36 G CA 0.699 45.831 45.100 0.053 0.000 0.682 36 G HN 0.611 nan 8.290 nan 0.000 0.522 37 T N -2.461 112.129 114.554 0.061 0.000 2.940 37 T HA 0.842 5.193 4.350 0.001 0.000 0.288 37 T C 0.554 175.288 174.700 0.057 0.000 1.045 37 T CA 0.286 62.416 62.100 0.050 0.000 1.018 37 T CB 1.954 70.850 68.868 0.046 0.000 1.151 37 T HN 1.793 nan 8.240 nan 0.000 0.529 38 A N 1.969 124.833 122.820 0.073 0.000 2.548 38 A HA 0.179 4.499 4.320 0.001 0.000 0.247 38 A C 0.570 178.245 177.584 0.151 0.000 1.067 38 A CA -0.119 51.992 52.037 0.123 0.000 0.757 38 A CB -0.764 18.348 19.000 0.186 0.000 0.996 38 A HN 0.922 nan 8.150 nan 0.000 0.504 39 H N 2.456 121.587 119.070 0.103 0.000 2.886 39 H HA 0.087 4.643 4.556 0.000 0.000 0.329 39 H C 1.632 177.035 175.328 0.125 0.000 1.044 39 H CA 1.100 57.203 56.048 0.092 0.000 1.456 39 H CB 1.023 30.853 29.762 0.114 0.000 1.464 39 H HN 0.714 nan 8.280 nan 0.000 0.573 40 G N 3.378 112.177 108.800 -0.003 0.000 2.485 40 G HA2 -0.276 3.684 3.960 0.001 0.000 0.221 40 G HA3 -0.276 3.684 3.960 0.001 0.000 0.221 40 G C 1.632 176.788 174.900 0.427 0.000 1.115 40 G CA 0.627 45.752 45.100 0.042 0.000 0.751 40 G HN 0.708 nan 8.290 nan 0.000 0.567 41 G N 0.022 109.214 108.800 0.653 0.000 2.448 41 G HA2 -0.088 3.872 3.960 0.001 0.000 0.218 41 G HA3 -0.088 3.872 3.960 0.001 0.000 0.218 41 G C 1.514 176.628 174.900 0.357 0.000 1.135 41 G CA 0.741 46.092 45.100 0.419 0.000 0.784 41 G HN 0.386 nan 8.290 nan 0.000 0.543 42 F N 1.162 121.237 119.950 0.208 0.000 2.163 42 F HA 0.164 4.691 4.527 0.001 0.000 0.297 42 F C 2.341 178.196 175.800 0.091 0.000 1.094 42 F CA 0.873 58.908 58.000 0.059 0.000 1.290 42 F CB -0.116 38.869 39.000 -0.025 0.000 1.017 42 F HN 0.021 nan 8.300 nan 0.000 0.483 43 L N -0.954 120.367 121.223 0.162 0.000 2.093 43 L HA -0.220 4.121 4.340 0.001 0.000 0.208 43 L C 2.341 179.238 176.870 0.046 0.000 1.085 43 L CA 1.520 56.402 54.840 0.069 0.000 0.755 43 L CB -1.053 41.187 42.059 0.301 0.000 0.904 43 L HN 0.251 nan 8.230 nan 0.000 0.435 44 Y N 0.897 121.250 120.300 0.089 0.000 2.163 44 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 44 Y C 2.554 178.455 175.900 0.002 0.000 1.136 44 Y CA 1.258 59.416 58.100 0.097 0.000 1.147 44 Y CB -0.259 38.319 38.460 0.197 0.000 0.987 44 Y HN 0.078 nan 8.280 nan 0.000 0.509 45 A N 0.413 123.351 122.820 0.196 0.000 1.917 45 A HA -0.241 4.080 4.320 0.001 0.000 0.219 45 A C 2.188 179.652 177.584 -0.200 0.000 1.182 45 A CA 1.961 54.053 52.037 0.091 0.000 0.633 45 A CB -1.320 17.747 19.000 0.110 0.000 0.819 45 A HN 0.599 nan 8.150 nan 0.000 0.448 46 L N -0.284 120.706 121.223 -0.387 0.000 1.994 46 L HA -0.046 4.294 4.340 0.001 0.000 0.208 46 L C 2.635 179.295 176.870 -0.350 0.000 1.071 46 L CA 2.483 57.075 54.840 -0.412 0.000 0.745 46 L CB -0.975 40.785 42.059 -0.498 0.000 0.892 46 L HN 0.319 nan 8.230 nan 0.000 0.431 47 A N -0.836 121.740 122.820 -0.407 0.000 1.933 47 A HA -0.277 4.043 4.320 0.001 0.000 0.218 47 A C 2.091 179.154 177.584 -0.869 0.000 1.175 47 A CA 1.865 53.540 52.037 -0.603 0.000 0.628 47 A CB -1.101 17.520 19.000 -0.633 0.000 0.814 47 A HN 0.626 nan 8.150 nan 0.000 0.444 48 D N -0.685 119.251 120.400 -0.774 0.000 2.178 48 D HA -0.086 4.555 4.640 0.001 0.000 0.201 48 D C 2.059 178.250 176.300 -0.182 0.000 0.980 48 D CA 1.521 55.222 54.000 -0.499 0.000 0.842 48 D CB 0.036 40.675 40.800 -0.268 0.000 0.948 48 D HN 0.349 nan 8.370 nan 0.000 0.472 49 S N -0.413 115.170 115.700 -0.195 0.000 2.355 49 S HA -0.105 4.366 4.470 0.001 0.000 0.222 49 S C 2.101 176.604 174.600 -0.163 0.000 1.031 49 S CA 1.001 59.121 58.200 -0.133 0.000 0.993 49 S CB -0.445 62.676 63.200 -0.131 0.000 0.859 49 S HN 0.462 nan 8.310 nan 0.000 0.453 50 A N 1.160 123.861 122.820 -0.200 0.000 1.902 50 A HA -0.074 4.247 4.320 0.001 0.000 0.217 50 A C 1.907 179.383 177.584 -0.180 0.000 1.181 50 A CA 1.494 53.428 52.037 -0.172 0.000 0.623 50 A CB -0.858 18.043 19.000 -0.166 0.000 0.818 50 A HN 0.515 nan 8.150 nan 0.000 0.443 51 F N 1.264 120.969 119.950 -0.409 0.000 2.102 51 F HA -0.075 4.451 4.527 -0.002 0.000 0.298 51 F C 2.412 177.993 175.800 -0.366 0.000 1.105 51 F CA 1.243 58.999 58.000 -0.406 0.000 1.239 51 F CB -0.695 38.016 39.000 -0.482 0.000 0.991 51 F HN 0.234 nan 8.300 nan 0.000 0.474 52 A N 0.956 123.489 122.820 -0.479 0.000 1.877 52 A HA -0.097 4.224 4.320 0.001 0.000 0.216 52 A C 2.361 179.710 177.584 -0.393 0.000 1.186 52 A CA 1.795 53.523 52.037 -0.515 0.000 0.620 52 A CB -1.225 17.628 19.000 -0.244 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.443 53 L N -0.781 120.275 121.223 -0.279 0.000 2.017 53 L HA -0.196 4.145 4.340 0.001 0.000 0.208 53 L C 3.134 179.855 176.870 -0.250 0.000 1.073 53 L CA 1.127 55.839 54.840 -0.215 0.000 0.745 53 L CB -0.615 41.351 42.059 -0.155 0.000 0.894 53 L HN 0.439 nan 8.230 nan 0.000 0.432 54 A N 0.312 122.945 122.820 -0.311 0.000 1.877 54 A HA -0.237 4.084 4.320 0.001 0.000 0.216 54 A C 2.538 179.871 177.584 -0.419 0.000 1.186 54 A CA 2.204 54.056 52.037 -0.309 0.000 0.620 54 A CB -0.804 18.016 19.000 -0.300 0.000 0.822 54 A HN 0.534 nan 8.150 nan 0.000 0.443 55 S N 0.205 115.447 115.700 -0.764 0.000 2.383 55 S HA -0.148 4.322 4.470 0.001 0.000 0.227 55 S C 1.563 176.021 174.600 -0.236 0.000 1.026 55 S CA 1.239 59.092 58.200 -0.578 0.000 0.981 55 S CB -0.668 62.093 63.200 -0.732 0.000 0.818 55 S HN 0.582 nan 8.310 nan 0.000 0.472 56 N N 1.847 120.398 118.700 -0.249 0.000 2.550 56 N HA -0.033 4.707 4.740 0.001 0.000 0.186 56 N C 1.593 177.046 175.510 -0.095 0.000 1.110 56 N CA 1.443 54.405 53.050 -0.146 0.000 0.912 56 N CB -0.405 37.996 38.487 -0.144 0.000 0.968 56 N HN 0.844 nan 8.380 nan 0.000 0.448 57 T N -1.854 112.645 114.554 -0.091 0.000 3.072 57 T HA 0.085 4.436 4.350 0.001 0.000 0.266 57 T C 1.524 176.209 174.700 -0.025 0.000 1.127 57 T CA 0.436 62.503 62.100 -0.055 0.000 1.107 57 T CB 0.177 69.015 68.868 -0.049 0.000 0.910 57 T HN -0.031 nan 8.240 nan 0.000 0.513 58 R N 1.203 121.695 120.500 -0.012 0.000 2.312 58 R HA 0.501 4.842 4.340 0.001 0.000 0.205 58 R C 1.313 177.609 176.300 -0.008 0.000 0.904 58 R CA 0.566 56.670 56.100 0.007 0.000 1.052 58 R CB 0.114 30.442 30.300 0.046 0.000 1.014 58 R HN 0.619 nan 8.270 nan 0.000 0.503 59 G N 1.460 110.247 108.800 -0.022 0.000 2.353 59 G HA2 -0.081 3.879 3.960 0.001 0.000 0.424 59 G HA3 -0.081 3.879 3.960 0.001 0.000 0.424 59 G C -3.037 171.848 174.900 -0.026 0.000 1.320 59 G CA -1.180 43.908 45.100 -0.020 0.000 0.995 59 G HN -0.138 nan 8.290 nan 0.000 0.580 60 P HA 0.498 nan 4.420 nan 0.000 0.271 60 P C -0.190 177.115 177.300 0.008 0.000 1.220 60 P CA 0.805 63.900 63.100 -0.009 0.000 0.768 60 P CB 1.426 33.129 31.700 0.006 0.000 0.848 61 A N 3.005 125.823 122.820 -0.003 0.000 2.594 61 A HA 0.613 4.933 4.320 0.001 0.000 0.295 61 A C -1.412 176.190 177.584 0.029 0.000 1.071 61 A CA -0.721 51.334 52.037 0.031 0.000 0.685 61 A CB 1.985 20.979 19.000 -0.010 0.000 1.285 61 A HN 0.416 nan 8.150 nan 0.000 0.405 62 V N 1.055 121.033 119.914 0.107 0.000 2.604 62 V HA 0.775 4.895 4.120 0.001 0.000 0.305 62 V C 0.440 176.624 176.094 0.149 0.000 1.043 62 V CA -0.027 62.330 62.300 0.095 0.000 0.888 62 V CB 1.441 33.318 31.823 0.090 0.000 0.995 62 V HN 2.016 nan 8.190 nan 0.000 0.429 63 A N 5.934 128.850 122.820 0.161 0.000 2.477 63 A HA 0.523 4.843 4.320 0.001 0.000 0.246 63 A C 0.461 178.186 177.584 0.236 0.000 1.078 63 A CA 0.082 52.301 52.037 0.303 0.000 0.770 63 A CB 0.339 19.596 19.000 0.428 0.000 1.011 63 A HN 1.016 nan 8.150 nan 0.000 0.494 64 L N 1.328 122.700 121.223 0.247 0.000 2.590 64 L HA 0.252 4.592 4.340 0.001 0.000 0.181 64 L C 1.055 177.995 176.870 0.118 0.000 1.134 64 L CA 0.596 55.534 54.840 0.163 0.000 0.850 64 L CB 0.036 42.198 42.059 0.172 0.000 1.172 64 L HN 0.651 nan 8.230 nan 0.000 0.498 65 S N -1.006 114.755 115.700 0.103 0.000 2.571 65 S HA 0.585 5.055 4.470 0.001 0.000 0.284 65 S C -1.203 173.354 174.600 -0.073 0.000 1.128 65 S CA -0.613 57.601 58.200 0.023 0.000 0.970 65 S CB 1.343 64.547 63.200 0.006 0.000 1.039 65 S HN 0.209 nan 8.310 nan 0.000 0.485 66 C N 3.654 122.873 119.300 -0.134 0.000 2.698 66 C HA 0.728 5.189 4.460 0.001 0.000 0.309 66 C C -0.243 174.543 174.990 -0.339 0.000 1.186 66 C CA -0.907 57.870 59.018 -0.402 0.000 1.474 66 C CB 1.508 29.031 27.740 -0.362 0.000 2.020 66 C HN 0.987 nan 8.230 nan 0.000 0.474 67 R N 2.137 122.318 120.500 -0.532 0.000 2.670 67 R HA 0.829 5.170 4.340 0.001 0.000 0.289 67 R C -1.355 174.712 176.300 -0.389 0.000 0.965 67 R CA -0.548 55.352 56.100 -0.333 0.000 0.899 67 R CB 1.539 31.693 30.300 -0.244 0.000 1.173 67 R HN 0.774 nan 8.270 nan 0.000 0.456 68 M N 3.309 122.768 119.600 -0.235 0.000 2.213 68 M HA 0.367 4.847 4.480 0.001 0.000 0.286 68 M C -1.993 174.025 176.300 -0.471 0.000 1.008 68 M CA -0.255 54.859 55.300 -0.309 0.000 0.937 68 M CB 1.982 34.484 32.600 -0.164 0.000 1.600 68 M HN 0.483 nan 8.290 nan 0.000 0.450 69 D N 4.592 124.664 120.400 -0.547 0.000 2.344 69 D HA 0.266 4.907 4.640 0.001 0.000 0.239 69 D C -1.453 174.251 176.300 -0.992 0.000 1.064 69 D CA 0.091 53.747 54.000 -0.574 0.000 0.829 69 D CB 1.035 41.627 40.800 -0.346 0.000 1.129 69 D HN 0.524 nan 8.370 nan 0.000 0.506 70 Y N 1.549 121.577 120.300 -0.453 0.000 2.327 70 Y HA 0.177 4.728 4.550 0.002 0.000 0.336 70 Y C 0.763 176.487 175.900 -0.293 0.000 1.035 70 Y CA -0.624 57.248 58.100 -0.381 0.000 1.165 70 Y CB 0.604 38.993 38.460 -0.119 0.000 1.181 70 Y HN 0.309 nan 8.280 nan 0.000 0.494 71 F N 0.369 120.425 119.950 0.177 0.000 2.592 71 F HA 0.359 4.886 4.527 -0.001 0.000 0.280 71 F C 0.417 176.276 175.800 0.099 0.000 1.083 71 F CA -0.468 57.599 58.000 0.110 0.000 1.365 71 F CB 0.269 39.312 39.000 0.070 0.000 1.100 71 F HN 0.160 nan 8.300 nan 0.000 0.633 72 R N 0.843 121.507 120.500 0.274 0.000 2.621 72 R HA 0.402 4.742 4.340 0.001 0.000 0.284 72 R C -2.758 173.627 176.300 0.141 0.000 0.998 72 R CA -1.799 54.409 56.100 0.180 0.000 0.895 72 R CB 1.914 32.312 30.300 0.163 0.000 1.195 72 R HN -0.172 nan 8.270 nan 0.000 0.450 73 P HA 0.304 nan 4.420 nan 0.000 0.276 73 P C -0.897 176.452 177.300 0.080 0.000 1.244 73 P CA -0.358 62.787 63.100 0.074 0.000 0.801 73 P CB 1.248 32.972 31.700 0.041 0.000 1.006 74 L N 0.306 121.578 121.223 0.082 0.000 2.388 74 L HA 0.641 4.982 4.340 0.001 0.000 0.264 74 L C 0.720 177.628 176.870 0.063 0.000 0.998 74 L CA -0.785 54.104 54.840 0.082 0.000 0.817 74 L CB 2.375 44.502 42.059 0.113 0.000 1.338 74 L HN 0.507 nan 8.230 nan 0.000 0.414 75 G N 0.517 109.346 108.800 0.049 0.000 2.521 75 G HA2 0.659 4.619 3.960 0.001 0.000 0.323 75 G HA3 0.659 4.619 3.960 0.001 0.000 0.323 75 G C -0.483 174.430 174.900 0.022 0.000 1.211 75 G CA -0.482 44.637 45.100 0.032 0.000 0.979 75 G HN 0.744 nan 8.290 nan 0.000 0.490 76 A N -1.261 121.561 122.820 0.003 0.000 2.531 76 A HA 0.510 4.831 4.320 0.001 0.000 0.236 76 A C 1.589 179.170 177.584 -0.004 0.000 1.062 76 A CA 1.402 53.429 52.037 -0.017 0.000 0.760 76 A CB -0.294 18.686 19.000 -0.034 0.000 0.995 76 A HN 2.572 nan 8.150 nan 0.000 0.501 77 G N 0.558 109.355 108.800 -0.004 0.000 2.234 77 G HA2 0.143 4.104 3.960 0.001 0.000 0.235 77 G HA3 0.143 4.104 3.960 0.001 0.000 0.235 77 G C 0.670 175.587 174.900 0.029 0.000 0.997 77 G CA 0.408 45.513 45.100 0.008 0.000 0.623 77 G HN 2.277 nan 8.290 nan 0.000 0.514 78 A N 0.450 123.295 122.820 0.042 0.000 2.520 78 A HA 0.654 4.975 4.320 0.001 0.000 0.245 78 A C 0.643 178.273 177.584 0.078 0.000 1.072 78 A CA 0.464 52.537 52.037 0.060 0.000 0.761 78 A CB 0.169 19.213 19.000 0.072 0.000 1.004 78 A HN 0.484 nan 8.150 nan 0.000 0.499 79 R N 1.043 121.584 120.500 0.068 0.000 2.265 79 R HA 0.493 4.833 4.340 0.001 0.000 0.314 79 R C -0.340 176.008 176.300 0.081 0.000 1.053 79 R CA -0.093 56.051 56.100 0.073 0.000 0.931 79 R CB 1.155 31.486 30.300 0.051 0.000 1.024 79 R HN 0.520 nan 8.270 nan 0.000 0.457 80 V N 1.703 121.675 119.914 0.097 0.000 2.914 80 V HA 0.607 4.727 4.120 0.001 0.000 0.314 80 V C -1.077 175.044 176.094 0.046 0.000 1.084 80 V CA -0.570 61.781 62.300 0.085 0.000 0.963 80 V CB 2.042 33.942 31.823 0.129 0.000 1.025 80 V HN 0.892 nan 8.190 nan 0.000 0.432 81 E N 3.767 123.981 120.200 0.023 0.000 2.356 81 E HA 0.771 5.121 4.350 0.001 0.000 0.275 81 E C -1.487 175.098 176.600 -0.026 0.000 0.904 81 E CA -0.799 55.598 56.400 -0.004 0.000 0.757 81 E CB 2.260 31.964 29.700 0.008 0.000 1.232 81 E HN 1.018 nan 8.360 nan 0.000 0.442 82 A N 4.177 126.964 122.820 -0.056 0.000 2.304 82 A HA 0.605 4.925 4.320 0.001 0.000 0.314 82 A C -0.846 176.705 177.584 -0.055 0.000 1.187 82 A CA -0.717 51.270 52.037 -0.082 0.000 0.810 82 A CB 0.731 19.635 19.000 -0.161 0.000 1.183 82 A HN 0.601 nan 8.150 nan 0.000 0.487 83 R N 1.832 122.316 120.500 -0.028 0.000 2.310 83 R HA 0.605 4.945 4.340 0.001 0.000 0.324 83 R C -0.319 175.994 176.300 0.020 0.000 0.955 83 R CA -0.222 55.881 56.100 0.005 0.000 0.830 83 R CB 1.961 32.273 30.300 0.020 0.000 1.154 83 R HN 0.737 nan 8.270 nan 0.000 0.458 84 A N 3.028 125.868 122.820 0.034 0.000 2.292 84 A HA 0.622 4.942 4.320 0.001 0.000 0.319 84 A C -0.135 177.543 177.584 0.157 0.000 1.206 84 A CA -0.686 51.402 52.037 0.086 0.000 0.835 84 A CB 0.992 20.015 19.000 0.038 0.000 1.164 84 A HN 0.552 nan 8.150 nan 0.000 0.505 85 V N 0.282 120.324 119.914 0.213 0.000 2.789 85 V HA 0.622 4.743 4.120 0.001 0.000 0.311 85 V C -0.348 175.883 176.094 0.228 0.000 1.073 85 V CA -0.829 61.590 62.300 0.198 0.000 0.921 85 V CB 1.591 33.480 31.823 0.109 0.000 1.009 85 V HN 0.930 nan 8.190 nan 0.000 0.426 86 E N 1.766 122.045 120.200 0.132 0.000 2.257 86 E HA 0.376 4.726 4.350 0.001 0.000 0.278 86 E C 0.716 177.210 176.600 -0.177 0.000 1.049 86 E CA 0.074 56.341 56.400 -0.221 0.000 0.876 86 E CB 1.800 31.407 29.700 -0.155 0.000 1.035 86 E HN 0.924 nan 8.360 nan 0.000 0.419 87 V N 1.458 121.229 119.914 -0.238 0.000 3.263 87 V HA 0.294 4.414 4.120 0.001 0.000 0.248 87 V C 0.284 176.300 176.094 -0.131 0.000 1.145 87 V CA 0.325 62.551 62.300 -0.122 0.000 1.107 87 V CB 0.032 31.813 31.823 -0.069 0.000 0.797 87 V HN 0.566 nan 8.190 nan 0.000 0.467 88 N N -0.382 118.197 118.700 -0.201 0.000 2.371 88 N HA 0.569 5.309 4.740 0.001 0.000 0.280 88 N C -1.855 173.551 175.510 -0.174 0.000 1.084 88 N CA -0.444 52.519 53.050 -0.144 0.000 0.892 88 N CB 2.246 40.677 38.487 -0.094 0.000 1.653 88 N HN 0.280 nan 8.380 nan 0.000 0.480 89 L N 2.746 123.902 121.223 -0.111 0.000 2.404 89 L HA 0.784 5.125 4.340 0.001 0.000 0.272 89 L C -0.770 176.065 176.870 -0.058 0.000 0.980 89 L CA -0.130 54.659 54.840 -0.084 0.000 0.836 89 L CB 1.235 43.255 42.059 -0.064 0.000 1.238 89 L HN 0.755 nan 8.230 nan 0.000 0.408 90 S N 4.115 119.781 115.700 -0.057 0.000 2.841 90 S HA 0.603 5.073 4.470 0.001 0.000 0.318 90 S C 0.935 175.493 174.600 -0.071 0.000 1.127 90 S CA -0.755 57.411 58.200 -0.057 0.000 0.883 90 S CB 1.467 64.633 63.200 -0.057 0.000 1.271 90 S HN 0.660 nan 8.310 nan 0.000 0.567 91 R N -0.081 120.373 120.500 -0.076 0.000 2.070 91 R HA 0.088 4.429 4.340 0.001 0.000 0.233 91 R C 1.419 177.626 176.300 -0.156 0.000 1.137 91 R CA 1.190 57.236 56.100 -0.090 0.000 0.945 91 R CB -0.183 30.073 30.300 -0.073 0.000 0.845 91 R HN 0.506 nan 8.270 nan 0.000 0.430 92 R N -0.344 120.027 120.500 -0.215 0.000 2.365 92 R HA 0.106 4.446 4.340 0.001 0.000 0.223 92 R C 0.303 176.309 176.300 -0.490 0.000 0.899 92 R CA 0.407 56.239 56.100 -0.448 0.000 1.059 92 R CB 1.081 31.108 30.300 -0.455 0.000 1.086 92 R HN 0.335 nan 8.270 nan 0.000 0.522 93 T N -2.915 111.507 114.554 -0.220 0.000 2.864 93 T HA 0.845 5.196 4.350 0.001 0.000 0.299 93 T C -1.114 173.567 174.700 -0.031 0.000 1.166 93 T CA -0.816 61.221 62.100 -0.104 0.000 1.007 93 T CB 2.700 71.543 68.868 -0.042 0.000 1.219 93 T HN 0.030 nan 8.240 nan 0.000 0.506 94 A N 0.775 123.625 122.820 0.050 0.000 2.574 94 A HA 0.785 5.106 4.320 0.001 0.000 0.297 94 A C -0.600 177.044 177.584 0.100 0.000 1.062 94 A CA -0.853 51.207 52.037 0.039 0.000 0.686 94 A CB 1.708 20.798 19.000 0.151 0.000 1.285 94 A HN 0.959 nan 8.150 nan 0.000 0.403 95 T N 1.552 116.036 114.554 -0.116 0.000 2.861 95 T HA 0.683 5.033 4.350 0.001 0.000 0.287 95 T C -1.523 173.026 174.700 -0.253 0.000 1.003 95 T CA -0.013 62.086 62.100 -0.002 0.000 0.977 95 T CB 0.675 69.537 68.868 -0.012 0.000 0.996 95 T HN 0.417 nan 8.240 nan 0.000 0.448 96 Y N 0.925 121.363 120.300 0.230 0.000 2.499 96 Y HA 0.644 5.193 4.550 -0.001 0.000 0.347 96 Y C 0.285 176.294 175.900 0.182 0.000 0.987 96 Y CA -1.328 56.909 58.100 0.228 0.000 1.044 96 Y CB 1.696 40.381 38.460 0.376 0.000 1.245 96 Y HN 0.456 nan 8.280 nan 0.000 0.461 97 R N 1.603 122.264 120.500 0.267 0.000 2.393 97 R HA 0.818 5.158 4.340 0.001 0.000 0.310 97 R C -2.130 174.294 176.300 0.207 0.000 0.968 97 R CA -0.584 55.636 56.100 0.199 0.000 0.867 97 R CB 1.063 31.430 30.300 0.113 0.000 1.124 97 R HN 0.578 nan 8.270 nan 0.000 0.450 98 V N 4.255 124.291 119.914 0.203 0.000 2.443 98 V HA 0.282 4.403 4.120 0.001 0.000 0.293 98 V C -0.644 175.482 176.094 0.053 0.000 1.021 98 V CA -0.818 61.521 62.300 0.065 0.000 0.848 98 V CB 1.642 33.358 31.823 -0.179 0.000 0.998 98 V HN 0.844 nan 8.190 nan 0.000 0.424 99 E N 3.221 123.445 120.200 0.039 0.000 2.197 99 E HA 0.534 4.884 4.350 0.001 0.000 0.281 99 E C -1.060 175.550 176.600 0.017 0.000 0.995 99 E CA -0.595 55.835 56.400 0.050 0.000 0.808 99 E CB 2.413 32.152 29.700 0.065 0.000 1.093 99 E HN 0.444 nan 8.360 nan 0.000 0.394 100 V N 4.206 124.134 119.914 0.023 0.000 2.350 100 V HA 0.274 4.395 4.120 0.001 0.000 0.276 100 V C -0.155 175.972 176.094 0.055 0.000 1.028 100 V CA -0.585 61.722 62.300 0.012 0.000 0.860 100 V CB 1.245 33.067 31.823 -0.003 0.000 0.990 100 V HN 0.403 nan 8.190 nan 0.000 0.453 101 V N 3.469 123.411 119.914 0.048 0.000 2.823 101 V HA 0.726 4.846 4.120 0.001 0.000 0.312 101 V C -0.224 175.905 176.094 0.059 0.000 1.072 101 V CA -0.484 61.852 62.300 0.061 0.000 0.937 101 V CB 2.305 34.157 31.823 0.048 0.000 1.013 101 V HN 0.793 nan 8.190 nan 0.000 0.430 102 S N 1.989 117.728 115.700 0.066 0.000 2.720 102 S HA 0.481 4.952 4.470 0.001 0.000 0.278 102 S C -0.466 174.166 174.600 0.053 0.000 1.172 102 S CA -0.412 57.826 58.200 0.063 0.000 1.019 102 S CB 0.757 64.004 63.200 0.078 0.000 1.049 102 S HN 0.822 nan 8.310 nan 0.000 0.483 103 E N 2.615 122.841 120.200 0.043 0.000 2.297 103 E HA -0.217 4.133 4.350 0.001 0.000 0.228 103 E C 0.915 177.535 176.600 0.033 0.000 1.213 103 E CA 1.419 57.840 56.400 0.035 0.000 0.712 103 E CB -1.897 27.824 29.700 0.035 0.000 1.202 103 E HN 1.623 nan 8.360 nan 0.000 0.376 104 G N -1.149 107.670 108.800 0.032 0.000 2.212 104 G HA2 -0.355 3.606 3.960 0.001 0.000 0.266 104 G HA3 -0.355 3.606 3.960 0.001 0.000 0.266 104 G C 0.256 175.177 174.900 0.036 0.000 0.978 104 G CA 0.822 45.940 45.100 0.029 0.000 0.632 104 G HN 0.193 nan 8.290 nan 0.000 0.537 105 K N 0.003 120.432 120.400 0.048 0.000 2.156 105 K HA 0.552 4.872 4.320 0.001 0.000 0.271 105 K C -0.159 176.493 176.600 0.086 0.000 0.995 105 K CA -1.050 55.273 56.287 0.060 0.000 0.890 105 K CB 2.035 34.575 32.500 0.065 0.000 1.073 105 K HN 0.210 nan 8.250 nan 0.000 0.454 106 L N 4.370 125.656 121.223 0.104 0.000 2.325 106 L HA 0.048 4.389 4.340 0.001 0.000 0.284 106 L C 0.728 177.751 176.870 0.255 0.000 1.089 106 L CA 0.405 55.345 54.840 0.167 0.000 0.836 106 L CB 0.620 42.781 42.059 0.170 0.000 1.184 106 L HN 0.460 nan 8.230 nan 0.000 0.444 107 V N 4.819 124.855 119.914 0.203 0.000 2.599 107 V HA 0.394 4.515 4.120 0.001 0.000 0.245 107 V C 0.890 177.068 176.094 0.140 0.000 1.046 107 V CA 1.064 63.479 62.300 0.192 0.000 1.065 107 V CB -0.408 31.500 31.823 0.140 0.000 0.703 107 V HN 0.920 nan 8.190 nan 0.000 0.464 108 A N -0.511 122.335 122.820 0.043 0.000 2.608 108 A HA 0.718 5.038 4.320 0.001 0.000 0.292 108 A C -2.062 175.414 177.584 -0.181 0.000 1.066 108 A CA -0.411 51.449 52.037 -0.296 0.000 0.676 108 A CB 1.620 20.467 19.000 -0.256 0.000 1.277 108 A HN 0.114 nan 8.150 nan 0.000 0.413 109 L N 1.051 122.068 121.223 -0.342 0.000 2.356 109 L HA 0.863 5.204 4.340 0.001 0.000 0.277 109 L C -1.448 175.376 176.870 -0.078 0.000 0.996 109 L CA -0.474 54.331 54.840 -0.058 0.000 0.822 109 L CB 1.282 43.420 42.059 0.132 0.000 1.256 109 L HN 0.767 nan 8.230 nan 0.000 0.413 110 F N 3.740 123.585 119.950 -0.175 0.000 2.469 110 F HA 0.797 5.324 4.527 -0.001 0.000 0.332 110 F C -0.633 175.066 175.800 -0.169 0.000 1.103 110 F CA -0.181 57.691 58.000 -0.214 0.000 0.979 110 F CB 1.978 40.812 39.000 -0.277 0.000 1.137 110 F HN 0.520 nan 8.300 nan 0.000 0.463 111 T N 4.353 118.579 114.554 -0.547 0.000 2.881 111 T HA 0.697 5.047 4.350 0.001 0.000 0.291 111 T C -0.401 173.853 174.700 -0.744 0.000 0.990 111 T CA -0.728 61.157 62.100 -0.359 0.000 0.976 111 T CB 1.196 69.934 68.868 -0.217 0.000 0.970 111 T HN 0.955 nan 8.240 nan 0.000 0.438 112 G N 1.421 109.957 108.800 -0.441 0.000 2.638 112 G HA2 0.636 4.596 3.960 0.001 0.000 0.302 112 G HA3 0.636 4.596 3.960 0.001 0.000 0.302 112 G C -1.013 173.936 174.900 0.082 0.000 1.365 112 G CA -0.556 44.210 45.100 -0.556 0.000 0.987 112 G HN 0.584 nan 8.290 nan 0.000 0.495 113 T N 0.567 115.228 114.554 0.178 0.000 2.841 113 T HA 0.658 5.008 4.350 0.001 0.000 0.283 113 T C 0.148 175.107 174.700 0.431 0.000 1.000 113 T CA -0.423 61.865 62.100 0.313 0.000 0.977 113 T CB 1.580 70.537 68.868 0.150 0.000 0.979 113 T HN 1.071 nan 8.240 nan 0.000 0.446 114 V N 0.774 120.929 119.914 0.401 0.000 3.046 114 V HA 0.844 4.964 4.120 0.001 0.000 0.316 114 V C -1.058 175.182 176.094 0.243 0.000 1.104 114 V CA -1.266 61.219 62.300 0.309 0.000 1.006 114 V CB 1.774 33.704 31.823 0.177 0.000 1.058 114 V HN 0.745 nan 8.190 nan 0.000 0.440 115 F N 2.713 122.718 119.950 0.092 0.000 2.411 115 F HA 0.678 5.206 4.527 0.002 0.000 0.352 115 F C 0.535 176.361 175.800 0.043 0.000 1.123 115 F CA -0.786 57.251 58.000 0.062 0.000 1.044 115 F CB 1.207 40.237 39.000 0.049 0.000 1.135 115 F HN 0.577 nan 8.300 nan 0.000 0.461 116 R N 7.067 127.384 120.500 -0.305 0.000 2.298 116 R HA 0.431 4.771 4.340 0.001 0.000 0.310 116 R C -0.459 175.785 176.300 -0.094 0.000 1.068 116 R CA -0.532 55.483 56.100 -0.141 0.000 0.957 116 R CB 0.812 31.017 30.300 -0.159 0.000 1.003 116 R HN 0.681 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.285 121.223 0.103 0.000 2.949 117 L HA 0.000 4.340 4.340 0.001 0.000 0.249 117 L CA 0.000 54.939 54.840 0.164 0.000 0.813 117 L CB 0.000 42.146 42.059 0.144 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502