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 2b8k_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLA 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 1.670 120.358 118.700 -0.020 0.000 2.353 2 N HA 0.313 5.050 4.740 -0.004 0.000 0.185 2 N C 0.100 175.584 175.510 -0.044 0.000 1.098 2 N CA 0.792 53.829 53.050 -0.021 0.000 0.872 2 N CB 0.411 38.896 38.487 -0.004 0.000 0.970 2 N HN 0.476 nan 8.380 nan 0.000 0.467 3 A N 3.548 126.334 122.820 -0.056 0.000 2.537 3 A HA 0.147 4.464 4.320 -0.004 0.000 0.260 3 A C -1.327 176.201 177.584 -0.094 0.000 1.082 3 A CA -0.748 51.239 52.037 -0.084 0.000 0.765 3 A CB -0.296 18.662 19.000 -0.071 0.000 1.019 3 A HN 0.121 nan 8.150 nan 0.000 0.507 4 P HA 0.086 nan 4.420 nan 0.000 0.273 4 P C -0.675 176.502 177.300 -0.204 0.000 1.258 4 P CA -0.330 62.681 63.100 -0.148 0.000 0.802 4 P CB 0.519 32.136 31.700 -0.139 0.000 1.040 5 D N 0.673 120.867 120.400 -0.343 0.000 2.264 5 D HA 0.070 4.708 4.640 -0.004 0.000 0.250 5 D C 1.603 177.575 176.300 -0.546 0.000 1.113 5 D CA -0.373 53.328 54.000 -0.497 0.000 0.871 5 D CB 0.977 41.262 40.800 -0.858 0.000 1.167 5 D HN 0.174 nan 8.370 nan 0.000 0.447 6 R N 2.167 122.505 120.500 -0.269 0.000 2.134 6 R HA -0.210 4.128 4.340 -0.004 0.000 0.248 6 R C 1.869 178.147 176.300 -0.037 0.000 1.143 6 R CA 1.257 57.307 56.100 -0.083 0.000 0.957 6 R CB -0.886 29.455 30.300 0.069 0.000 0.867 6 R HN 0.601 nan 8.270 nan 0.000 0.441 7 F N 0.847 120.813 119.950 0.027 0.000 2.724 7 F HA 0.055 4.577 4.527 -0.008 0.000 0.297 7 F C 0.641 176.154 175.800 -0.480 0.000 1.200 7 F CA 0.252 58.092 58.000 -0.266 0.000 1.468 7 F CB -0.711 38.099 39.000 -0.317 0.000 1.116 7 F HN -0.019 nan 8.300 nan 0.000 0.599 8 E N 0.511 120.473 120.200 -0.397 0.000 2.368 8 E HA 0.157 4.504 4.350 -0.004 0.000 0.188 8 E C 1.413 177.972 176.600 -0.069 0.000 1.061 8 E CA -0.065 56.194 56.400 -0.235 0.000 0.933 8 E CB -0.099 29.435 29.700 -0.277 0.000 1.091 8 E HN 0.575 nan 8.360 nan 0.000 0.458 9 L N -0.601 120.657 121.223 0.059 0.000 2.513 9 L HA 0.122 4.459 4.340 -0.004 0.000 0.222 9 L C 1.326 178.453 176.870 0.428 0.000 1.096 9 L CA 0.515 55.531 54.840 0.292 0.000 0.857 9 L CB 0.133 42.441 42.059 0.414 0.000 1.026 9 L HN 0.274 nan 8.230 nan 0.000 0.469 10 F N -4.271 115.737 119.950 0.096 0.000 2.897 10 F HA 0.332 4.859 4.527 -0.001 0.000 0.364 10 F C 0.347 176.198 175.800 0.085 0.000 0.940 10 F CA -0.671 57.382 58.000 0.088 0.000 1.106 10 F CB 0.387 39.437 39.000 0.083 0.000 1.034 10 F HN -0.359 nan 8.300 nan 0.000 0.583 11 L N 4.151 125.183 121.223 -0.318 0.000 2.260 11 L HA 0.379 4.716 4.340 -0.004 0.000 0.289 11 L C -0.239 176.590 176.870 -0.068 0.000 1.057 11 L CA -0.470 54.263 54.840 -0.178 0.000 0.811 11 L CB 0.977 42.885 42.059 -0.252 0.000 1.184 11 L HN 0.132 nan 8.230 nan 0.000 0.429 12 L N 3.068 124.272 121.223 -0.032 0.000 2.461 12 L HA 0.337 4.674 4.340 -0.004 0.000 0.272 12 L C 1.145 177.997 176.870 -0.031 0.000 1.197 12 L CA 0.529 55.353 54.840 -0.027 0.000 0.836 12 L CB 0.347 42.393 42.059 -0.021 0.000 1.105 12 L HN 0.664 nan 8.230 nan 0.000 0.477 13 G N 0.764 109.544 108.800 -0.032 0.000 2.568 13 G HA2 0.332 4.289 3.960 -0.004 0.000 0.293 13 G HA3 0.332 4.289 3.960 -0.004 0.000 0.293 13 G C -0.636 174.245 174.900 -0.031 0.000 1.347 13 G CA -0.705 44.380 45.100 -0.026 0.000 1.039 13 G HN 0.605 nan 8.290 nan 0.000 0.523 14 E N -0.027 120.156 120.200 -0.029 0.000 2.694 14 E HA 0.289 4.636 4.350 -0.004 0.000 0.250 14 E C 0.903 177.482 176.600 -0.034 0.000 0.963 14 E CA 1.041 57.423 56.400 -0.030 0.000 0.949 14 E CB 0.044 29.728 29.700 -0.027 0.000 0.911 14 E HN 0.971 nan 8.360 nan 0.000 0.500 15 G N 3.870 112.651 108.800 -0.032 0.000 2.342 15 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.267 15 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.267 15 G C -0.408 174.468 174.900 -0.040 0.000 0.922 15 G CA 0.450 45.529 45.100 -0.034 0.000 1.342 15 G HN 0.573 nan 8.290 nan 0.000 0.430 16 E N -0.385 119.790 120.200 -0.041 0.000 2.390 16 E HA 0.603 4.951 4.350 -0.004 0.000 0.280 16 E C -0.810 175.761 176.600 -0.048 0.000 0.992 16 E CA -0.818 55.553 56.400 -0.048 0.000 0.790 16 E CB 1.862 31.532 29.700 -0.051 0.000 1.248 16 E HN 0.254 nan 8.360 nan 0.000 0.447 17 S N 0.959 116.623 115.700 -0.060 0.000 2.568 17 S HA 0.240 4.707 4.470 -0.004 0.000 0.293 17 S C 0.638 175.189 174.600 -0.082 0.000 1.089 17 S CA -0.821 57.340 58.200 -0.065 0.000 0.945 17 S CB 1.626 64.783 63.200 -0.072 0.000 1.077 17 S HN 0.378 nan 8.310 nan 0.000 0.485 18 K N 0.772 121.127 120.400 -0.074 0.000 2.113 18 K HA -0.003 4.315 4.320 -0.004 0.000 0.208 18 K C 0.375 176.858 176.600 -0.194 0.000 1.047 18 K CA 1.340 57.577 56.287 -0.085 0.000 0.928 18 K CB -0.283 32.190 32.500 -0.044 0.000 0.716 18 K HN 0.501 nan 8.250 nan 0.000 0.446 19 L N 0.075 121.169 121.223 -0.215 0.000 2.319 19 L HA 0.407 4.745 4.340 -0.004 0.000 0.267 19 L C -0.189 176.552 176.870 -0.214 0.000 1.011 19 L CA -0.781 53.870 54.840 -0.315 0.000 0.818 19 L CB 1.896 43.742 42.059 -0.354 0.000 1.316 19 L HN -0.160 nan 8.230 nan 0.000 0.432 20 K N 2.716 122.980 120.400 -0.226 0.000 2.619 20 K HA 0.511 4.828 4.320 -0.004 0.000 0.251 20 K C -1.772 174.746 176.600 -0.136 0.000 0.987 20 K CA -0.387 55.814 56.287 -0.143 0.000 0.844 20 K CB 1.810 34.242 32.500 -0.113 0.000 1.237 20 K HN 0.515 nan 8.250 nan 0.000 0.447 21 I N 3.956 124.466 120.570 -0.101 0.000 2.354 21 I HA 0.255 4.422 4.170 -0.004 0.000 0.286 21 I C -0.780 175.311 176.117 -0.043 0.000 1.007 21 I CA -0.706 60.548 61.300 -0.075 0.000 1.167 21 I CB 1.517 39.472 38.000 -0.075 0.000 1.320 21 I HN 0.436 nan 8.210 nan 0.000 0.458 22 D N 8.598 128.982 120.400 -0.025 0.000 2.278 22 D HA 0.320 4.958 4.640 -0.004 0.000 0.245 22 D C -2.433 173.868 176.300 0.003 0.000 1.052 22 D CA -1.252 52.742 54.000 -0.010 0.000 0.834 22 D CB 2.191 42.989 40.800 -0.003 0.000 1.194 22 D HN 0.239 nan 8.370 nan 0.000 0.481 23 P HA 0.060 nan 4.420 nan 0.000 0.281 23 P C -0.202 177.109 177.300 0.018 0.000 1.286 23 P CA -0.338 62.768 63.100 0.009 0.000 0.772 23 P CB 1.044 32.746 31.700 0.004 0.000 0.862 24 D N 3.134 123.552 120.400 0.030 0.000 2.458 24 D HA 0.009 4.647 4.640 -0.004 0.000 0.243 24 D C 0.880 177.196 176.300 0.026 0.000 1.146 24 D CA 0.455 54.477 54.000 0.037 0.000 0.877 24 D CB 0.951 41.786 40.800 0.059 0.000 1.176 24 D HN 0.298 nan 8.370 nan 0.000 0.461 25 T N 1.705 116.271 114.554 0.020 0.000 3.037 25 T HA 0.007 4.354 4.350 -0.004 0.000 0.252 25 T C 1.693 176.400 174.700 0.010 0.000 1.073 25 T CA -0.197 61.911 62.100 0.013 0.000 1.091 25 T CB 0.366 69.240 68.868 0.010 0.000 0.935 25 T HN 0.290 nan 8.240 nan 0.000 0.488 26 K N 2.194 122.601 120.400 0.011 0.000 2.127 26 K HA 0.053 4.370 4.320 -0.004 0.000 0.208 26 K C 1.066 177.664 176.600 -0.004 0.000 1.047 26 K CA 1.273 57.561 56.287 0.002 0.000 0.927 26 K CB -0.402 32.099 32.500 0.001 0.000 0.716 26 K HN 0.584 nan 8.250 nan 0.000 0.450 27 A N 0.924 123.746 122.820 0.003 0.000 2.566 27 A HA 0.537 4.855 4.320 -0.004 0.000 0.292 27 A C -2.696 174.896 177.584 0.014 0.000 1.112 27 A CA -1.343 50.694 52.037 0.002 0.000 0.707 27 A CB 1.700 20.695 19.000 -0.009 0.000 1.302 27 A HN -0.117 nan 8.150 nan 0.000 0.409 28 P HA 0.177 nan 4.420 nan 0.000 0.282 28 P C -0.485 176.831 177.300 0.026 0.000 1.249 28 P CA -0.175 62.936 63.100 0.018 0.000 0.806 28 P CB 0.682 32.392 31.700 0.016 0.000 0.984 29 N N 0.486 119.200 118.700 0.023 0.000 2.556 29 N HA -0.164 4.574 4.740 -0.004 0.000 0.288 29 N C -1.228 174.302 175.510 0.033 0.000 1.226 29 N CA 1.275 54.339 53.050 0.022 0.000 0.719 29 N CB -1.149 37.353 38.487 0.025 0.000 0.923 29 N HN 0.777 nan 8.380 nan 0.000 0.544 30 A N 0.907 123.748 122.820 0.034 0.000 2.583 30 A HA 0.707 5.024 4.320 -0.004 0.000 0.292 30 A C -1.073 176.541 177.584 0.050 0.000 1.045 30 A CA -0.271 51.802 52.037 0.060 0.000 0.672 30 A CB 1.646 20.706 19.000 0.100 0.000 1.283 30 A HN 0.326 nan 8.150 nan 0.000 0.419 31 V N -0.425 119.526 119.914 0.061 0.000 3.181 31 V HA 0.734 4.851 4.120 -0.004 0.000 0.308 31 V C -0.879 175.259 176.094 0.074 0.000 1.214 31 V CA -0.684 61.645 62.300 0.049 0.000 1.053 31 V CB 2.267 34.100 31.823 0.018 0.000 1.069 31 V HN 1.010 nan 8.190 nan 0.000 0.441 32 V N 3.004 122.953 119.914 0.059 0.000 2.340 32 V HA 0.475 4.593 4.120 -0.004 0.000 0.277 32 V C -0.471 175.649 176.094 0.044 0.000 1.017 32 V CA -0.147 62.199 62.300 0.076 0.000 0.820 32 V CB 1.176 33.041 31.823 0.070 0.000 1.028 32 V HN 0.625 nan 8.190 nan 0.000 0.436 33 I N 3.526 124.137 120.570 0.068 0.000 2.315 33 I HA 0.309 4.477 4.170 -0.004 0.000 0.291 33 I C 0.454 176.554 176.117 -0.027 0.000 1.006 33 I CA 0.067 61.346 61.300 -0.036 0.000 1.265 33 I CB 1.600 39.564 38.000 -0.059 0.000 1.387 33 I HN 0.438 nan 8.210 nan 0.000 0.475 34 T N 6.927 121.395 114.554 -0.144 0.000 2.733 34 T HA 0.384 4.731 4.350 -0.004 0.000 0.294 34 T C -0.338 174.174 174.700 -0.313 0.000 0.956 34 T CA -0.179 61.848 62.100 -0.123 0.000 0.987 34 T CB -0.010 68.810 68.868 -0.079 0.000 0.920 34 T HN 0.096 nan 8.240 nan 0.000 0.470 35 F N 3.048 122.719 119.950 -0.465 0.000 2.411 35 F HA 0.332 4.856 4.527 -0.005 0.000 0.355 35 F C 1.069 176.625 175.800 -0.408 0.000 1.117 35 F CA -0.846 56.815 58.000 -0.564 0.000 1.139 35 F CB 0.794 39.069 39.000 -1.209 0.000 1.120 35 F HN 0.339 nan 8.300 nan 0.000 0.493 36 E N 3.216 123.356 120.200 -0.101 0.000 2.283 36 E HA 0.184 4.532 4.350 -0.004 0.000 0.271 36 E C 0.025 176.636 176.600 0.018 0.000 1.031 36 E CA -0.566 55.807 56.400 -0.045 0.000 0.868 36 E CB 0.907 30.575 29.700 -0.054 0.000 1.094 36 E HN 0.315 nan 8.360 nan 0.000 0.401 37 K N 1.614 122.041 120.400 0.044 0.000 3.490 37 K HA -0.205 4.113 4.320 -0.004 0.000 0.273 37 K C -0.109 176.579 176.600 0.147 0.000 0.916 37 K CA 0.969 57.315 56.287 0.098 0.000 0.718 37 K CB -1.000 31.550 32.500 0.083 0.000 1.477 37 K HN 0.465 nan 8.250 nan 0.000 0.452 38 E N 0.058 120.353 120.200 0.158 0.000 2.442 38 E HA 0.487 4.834 4.350 -0.004 0.000 0.271 38 E C -0.143 176.653 176.600 0.327 0.000 1.002 38 E CA -0.450 56.089 56.400 0.233 0.000 0.864 38 E CB 1.814 31.651 29.700 0.228 0.000 1.573 38 E HN 0.294 nan 8.360 nan 0.000 0.456 39 D N -1.825 118.824 120.400 0.415 0.000 2.992 39 D HA 0.093 4.731 4.640 -0.004 0.000 0.349 39 D C 0.898 177.259 176.300 0.101 0.000 1.393 39 D CA -0.353 53.812 54.000 0.274 0.000 0.887 39 D CB -0.090 40.797 40.800 0.144 0.000 1.447 39 D HN 0.333 nan 8.370 nan 0.000 0.524 40 H N 0.225 119.328 119.070 0.055 0.000 2.272 40 H HA -0.155 4.399 4.556 -0.004 0.000 0.289 40 H C 1.603 176.901 175.328 -0.049 0.000 1.100 40 H CA 2.839 58.904 56.048 0.029 0.000 1.209 40 H CB -0.904 28.883 29.762 0.042 0.000 1.348 40 H HN 0.524 nan 8.280 nan 0.000 0.481 41 T N 1.264 115.898 114.554 0.132 0.000 2.567 41 T HA -0.251 4.096 4.350 -0.004 0.000 0.261 41 T C 2.269 176.961 174.700 -0.013 0.000 1.123 41 T CA 2.128 64.255 62.100 0.044 0.000 1.166 41 T CB -0.698 68.203 68.868 0.055 0.000 0.860 41 T HN 0.208 nan 8.240 nan 0.000 0.436 42 L N 0.015 121.246 121.223 0.013 0.000 2.307 42 L HA 0.295 4.632 4.340 -0.004 0.000 0.211 42 L C 2.408 179.173 176.870 -0.176 0.000 1.099 42 L CA 1.035 55.862 54.840 -0.020 0.000 0.816 42 L CB -0.571 41.541 42.059 0.089 0.000 0.952 42 L HN 0.328 nan 8.230 nan 0.000 0.455 43 G N -0.155 108.426 108.800 -0.365 0.000 2.505 43 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.214 43 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.214 43 G C 1.304 175.592 174.900 -1.020 0.000 1.237 43 G CA 0.821 45.365 45.100 -0.926 0.000 0.802 43 G HN 0.453 nan 8.290 nan 0.000 0.549 44 N N 0.215 118.274 118.700 -1.068 0.000 2.069 44 N HA -0.166 4.571 4.740 -0.004 0.000 0.196 44 N C 2.101 177.293 175.510 -0.530 0.000 1.024 44 N CA 1.681 54.172 53.050 -0.933 0.000 0.869 44 N CB -0.419 37.828 38.487 -0.400 0.000 1.035 44 N HN 0.234 nan 8.380 nan 0.000 0.434 45 L N 0.776 121.791 121.223 -0.348 0.000 1.970 45 L HA 0.005 4.342 4.340 -0.004 0.000 0.212 45 L C 1.940 178.689 176.870 -0.201 0.000 1.071 45 L CA 1.652 56.362 54.840 -0.217 0.000 0.751 45 L CB -0.769 41.205 42.059 -0.141 0.000 0.889 45 L HN 0.336 nan 8.230 nan 0.000 0.432 46 I N -0.698 119.745 120.570 -0.211 0.000 2.916 46 I HA -0.178 3.989 4.170 -0.004 0.000 0.267 46 I C 2.426 178.443 176.117 -0.168 0.000 1.263 46 I CA 0.373 61.589 61.300 -0.140 0.000 1.471 46 I CB -0.509 37.431 38.000 -0.101 0.000 1.089 46 I HN 0.320 nan 8.210 nan 0.000 0.468 47 R N 1.457 121.783 120.500 -0.291 0.000 2.075 47 R HA 0.070 4.407 4.340 -0.004 0.000 0.220 47 R C 2.275 178.454 176.300 -0.203 0.000 1.118 47 R CA 1.442 57.370 56.100 -0.286 0.000 0.986 47 R CB -0.364 29.642 30.300 -0.491 0.000 0.884 47 R HN 0.295 nan 8.270 nan 0.000 0.439 48 A N 1.544 124.244 122.820 -0.200 0.000 1.845 48 A HA -0.139 4.178 4.320 -0.004 0.000 0.215 48 A C 2.024 179.556 177.584 -0.088 0.000 1.195 48 A CA 1.372 53.330 52.037 -0.132 0.000 0.616 48 A CB -0.586 18.340 19.000 -0.123 0.000 0.832 48 A HN 0.270 nan 8.150 nan 0.000 0.443 49 E N -0.214 119.938 120.200 -0.080 0.000 2.097 49 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 49 E C 1.927 178.509 176.600 -0.030 0.000 1.000 49 E CA 0.963 57.336 56.400 -0.045 0.000 0.804 49 E CB -0.424 29.254 29.700 -0.037 0.000 0.740 49 E HN 0.616 nan 8.360 nan 0.000 0.454 50 L N 0.452 121.648 121.223 -0.044 0.000 2.353 50 L HA -0.147 4.190 4.340 -0.004 0.000 0.220 50 L C 2.016 178.869 176.870 -0.028 0.000 1.133 50 L CA 0.289 55.113 54.840 -0.028 0.000 0.798 50 L CB 0.034 42.066 42.059 -0.045 0.000 0.922 50 L HN 0.110 nan 8.230 nan 0.000 0.445 51 L N -0.709 120.489 121.223 -0.042 0.000 2.592 51 L HA 0.054 4.391 4.340 -0.004 0.000 0.227 51 L C 1.711 178.578 176.870 -0.005 0.000 1.127 51 L CA 0.863 55.685 54.840 -0.031 0.000 0.884 51 L CB -0.561 41.469 42.059 -0.049 0.000 1.065 51 L HN 0.191 nan 8.230 nan 0.000 0.457 52 N N -0.723 117.977 118.700 -0.000 0.000 2.278 52 N HA -0.074 4.664 4.740 -0.004 0.000 0.181 52 N C 0.295 175.821 175.510 0.026 0.000 1.023 52 N CA 0.351 53.407 53.050 0.009 0.000 0.862 52 N CB -0.267 38.222 38.487 0.003 0.000 1.003 52 N HN 0.254 nan 8.380 nan 0.000 0.431 53 D N 2.306 122.730 120.400 0.041 0.000 2.661 53 D HA -0.103 4.535 4.640 -0.004 0.000 0.283 53 D C 0.797 177.141 176.300 0.074 0.000 1.470 53 D CA 0.177 54.219 54.000 0.069 0.000 1.126 53 D CB 0.152 41.024 40.800 0.120 0.000 1.145 53 D HN 0.127 nan 8.370 nan 0.000 0.572 54 R N 2.343 122.872 120.500 0.048 0.000 2.332 54 R HA -0.154 4.183 4.340 -0.004 0.000 0.239 54 R C 1.492 177.833 176.300 0.069 0.000 1.160 54 R CA 0.818 56.945 56.100 0.045 0.000 1.020 54 R CB 0.236 30.550 30.300 0.023 0.000 0.859 54 R HN 0.296 nan 8.270 nan 0.000 0.478 55 K N 0.220 120.684 120.400 0.107 0.000 2.426 55 K HA 0.072 4.389 4.320 -0.004 0.000 0.193 55 K C 0.065 176.801 176.600 0.226 0.000 1.028 55 K CA 0.303 56.699 56.287 0.183 0.000 1.047 55 K CB 0.648 33.291 32.500 0.238 0.000 0.821 55 K HN -0.036 nan 8.250 nan 0.000 0.513 56 V N 3.121 123.130 119.914 0.159 0.000 2.339 56 V HA 0.095 4.213 4.120 -0.004 0.000 0.261 56 V C 1.499 177.656 176.094 0.106 0.000 1.058 56 V CA -0.028 62.339 62.300 0.112 0.000 0.897 56 V CB 0.634 32.498 31.823 0.067 0.000 1.052 56 V HN 0.127 nan 8.190 nan 0.000 0.480 57 L N 4.540 125.839 121.223 0.127 0.000 2.217 57 L HA 0.176 4.514 4.340 -0.004 0.000 0.211 57 L C 0.409 177.423 176.870 0.240 0.000 1.107 57 L CA 1.269 56.198 54.840 0.148 0.000 0.783 57 L CB -0.079 42.058 42.059 0.131 0.000 0.919 57 L HN 0.531 nan 8.230 nan 0.000 0.442 58 F N -0.033 119.937 119.950 0.035 0.000 2.628 58 F HA 0.670 5.194 4.527 -0.004 0.000 0.309 58 F C -1.423 174.400 175.800 0.039 0.000 1.108 58 F CA -1.165 56.856 58.000 0.034 0.000 0.971 58 F CB 1.570 40.590 39.000 0.033 0.000 1.279 58 F HN -0.283 nan 8.300 nan 0.000 0.441 59 A N 3.804 125.989 122.820 -1.058 0.000 2.511 59 A HA 0.853 5.170 4.320 -0.004 0.000 0.292 59 A C -1.930 175.233 177.584 -0.701 0.000 1.045 59 A CA 0.148 51.709 52.037 -0.794 0.000 0.870 59 A CB 0.453 19.267 19.000 -0.310 0.000 1.361 59 A HN 1.928 nan 8.150 nan 0.000 0.396 60 A N 1.668 124.130 122.820 -0.596 0.000 2.594 60 A HA 1.001 5.318 4.320 -0.004 0.000 0.291 60 A C -1.000 176.627 177.584 0.070 0.000 1.105 60 A CA -0.218 51.712 52.037 -0.179 0.000 0.694 60 A CB 1.054 20.021 19.000 -0.055 0.000 1.291 60 A HN 2.157 nan 8.150 nan 0.000 0.410 61 Y N -0.312 119.942 120.300 -0.077 0.000 2.677 61 Y HA 0.850 5.397 4.550 -0.004 0.000 0.334 61 Y C -0.967 174.923 175.900 -0.017 0.000 1.154 61 Y CA -1.081 57.000 58.100 -0.032 0.000 1.070 61 Y CB 1.741 40.101 38.460 -0.165 0.000 1.294 61 Y HN 0.908 nan 8.280 nan 0.000 0.475 62 K N 0.601 120.672 120.400 -0.548 0.000 2.589 62 K HA 0.513 4.831 4.320 -0.004 0.000 0.265 62 K C -1.945 174.441 176.600 -0.358 0.000 0.935 62 K CA -0.971 54.990 56.287 -0.544 0.000 0.850 62 K CB 2.109 34.509 32.500 -0.167 0.000 1.372 62 K HN 0.851 nan 8.250 nan 0.000 0.420 63 V N 0.042 119.732 119.914 -0.374 0.000 2.432 63 V HA 0.252 4.370 4.120 -0.004 0.000 0.271 63 V C 0.985 177.036 176.094 -0.073 0.000 1.046 63 V CA -0.274 61.914 62.300 -0.186 0.000 0.945 63 V CB 1.199 32.854 31.823 -0.280 0.000 0.992 63 V HN 0.935 nan 8.190 nan 0.000 0.471 64 E N 2.473 122.684 120.200 0.017 0.000 2.153 64 E HA -0.088 4.259 4.350 -0.004 0.000 0.194 64 E C 0.217 176.847 176.600 0.051 0.000 0.988 64 E CA 1.679 58.103 56.400 0.041 0.000 0.811 64 E CB 0.135 29.886 29.700 0.086 0.000 0.746 64 E HN 1.002 nan 8.360 nan 0.000 0.466 65 H N -1.804 117.210 119.070 -0.093 0.000 3.151 65 H HA 0.053 4.606 4.556 -0.004 0.000 0.333 65 H C -2.105 173.141 175.328 -0.138 0.000 1.093 65 H CA -1.006 54.927 56.048 -0.193 0.000 1.342 65 H CB 1.839 31.378 29.762 -0.371 0.000 1.983 65 H HN -0.242 nan 8.280 nan 0.000 0.503 66 P HA -0.245 nan 4.420 nan 0.000 0.217 66 P C 1.363 178.859 177.300 0.327 0.000 1.151 66 P CA 1.482 64.629 63.100 0.079 0.000 0.849 66 P CB 0.021 31.717 31.700 -0.006 0.000 0.787 67 F N -0.946 119.114 119.950 0.183 0.000 2.192 67 F HA -0.113 4.411 4.527 -0.004 0.000 0.301 67 F C 1.414 177.354 175.800 0.234 0.000 1.079 67 F CA 0.276 58.290 58.000 0.023 0.000 1.303 67 F CB -0.325 38.421 39.000 -0.424 0.000 1.024 67 F HN -0.176 nan 8.300 nan 0.000 0.494 68 F N -0.364 119.769 119.950 0.304 0.000 2.458 68 F HA 0.544 5.070 4.527 -0.002 0.000 0.336 68 F C 0.232 176.105 175.800 0.122 0.000 1.114 68 F CA -1.613 56.479 58.000 0.153 0.000 0.987 68 F CB 1.071 40.136 39.000 0.107 0.000 1.130 68 F HN -0.366 nan 8.300 nan 0.000 0.458 69 A N 5.147 128.142 122.820 0.293 0.000 2.376 69 A HA 0.700 5.017 4.320 -0.004 0.000 0.298 69 A C -0.153 177.537 177.584 0.177 0.000 1.271 69 A CA -0.255 51.907 52.037 0.208 0.000 0.926 69 A CB -0.179 18.931 19.000 0.183 0.000 1.141 69 A HN 0.985 nan 8.150 nan 0.000 0.539 70 R N 0.900 121.512 120.500 0.186 0.000 3.176 70 R HA 0.568 4.905 4.340 -0.004 0.000 0.284 70 R C -1.279 175.134 176.300 0.188 0.000 0.985 70 R CA -0.757 55.412 56.100 0.114 0.000 0.853 70 R CB 0.217 30.569 30.300 0.088 0.000 1.309 70 R HN 1.265 nan 8.270 nan 0.000 0.528 71 F N -1.570 118.442 119.950 0.104 0.000 2.741 71 F HA 0.652 5.177 4.527 -0.004 0.000 0.311 71 F C -1.791 174.097 175.800 0.147 0.000 1.149 71 F CA -1.219 56.803 58.000 0.038 0.000 0.930 71 F CB 1.650 40.590 39.000 -0.101 0.000 1.312 71 F HN 0.551 nan 8.300 nan 0.000 0.450 72 K N 1.794 122.430 120.400 0.393 0.000 2.182 72 K HA 0.719 5.037 4.320 -0.004 0.000 0.262 72 K C -1.853 175.027 176.600 0.467 0.000 0.957 72 K CA -1.017 55.469 56.287 0.333 0.000 0.842 72 K CB 2.283 34.892 32.500 0.180 0.000 1.099 72 K HN 0.696 nan 8.250 nan 0.000 0.438 73 L N 2.880 124.386 121.223 0.471 0.000 2.356 73 L HA 0.432 4.770 4.340 -0.004 0.000 0.277 73 L C -1.047 175.966 176.870 0.240 0.000 0.996 73 L CA -0.371 54.716 54.840 0.412 0.000 0.822 73 L CB 1.539 43.941 42.059 0.573 0.000 1.256 73 L HN 0.558 nan 8.230 nan 0.000 0.413 74 R N 5.892 126.474 120.500 0.136 0.000 2.295 74 R HA 0.735 5.072 4.340 -0.004 0.000 0.324 74 R C -1.474 174.813 176.300 -0.021 0.000 0.968 74 R CA -0.486 55.678 56.100 0.106 0.000 0.837 74 R CB 0.781 31.215 30.300 0.223 0.000 1.133 74 R HN 0.780 nan 8.270 nan 0.000 0.450 75 I N 3.206 123.801 120.570 0.041 0.000 2.509 75 I HA 0.339 4.507 4.170 -0.004 0.000 0.293 75 I C -0.596 175.563 176.117 0.070 0.000 1.020 75 I CA -0.859 60.441 61.300 0.000 0.000 1.088 75 I CB 2.130 40.127 38.000 -0.005 0.000 1.267 75 I HN 0.533 nan 8.210 nan 0.000 0.430 76 Q N 4.620 124.480 119.800 0.101 0.000 2.347 76 Q HA 0.653 4.991 4.340 -0.004 0.000 0.271 76 Q C -1.241 174.809 176.000 0.083 0.000 1.064 76 Q CA -0.513 55.368 55.803 0.130 0.000 0.800 76 Q CB 2.714 31.601 28.738 0.248 0.000 1.304 76 Q HN 0.871 nan 8.270 nan 0.000 0.438 77 T N -0.939 113.642 114.554 0.045 0.000 2.838 77 T HA 0.503 4.850 4.350 -0.004 0.000 0.292 77 T C -0.314 174.448 174.700 0.103 0.000 1.113 77 T CA -0.740 61.398 62.100 0.064 0.000 1.008 77 T CB 1.326 70.154 68.868 -0.065 0.000 1.259 77 T HN 0.462 nan 8.240 nan 0.000 0.520 78 T N 1.662 116.322 114.554 0.175 0.000 2.888 78 T HA 0.228 4.576 4.350 -0.004 0.000 0.301 78 T C 0.448 175.235 174.700 0.146 0.000 1.001 78 T CA -0.443 61.746 62.100 0.147 0.000 1.147 78 T CB 0.353 69.309 68.868 0.147 0.000 0.931 78 T HN 0.832 nan 8.240 nan 0.000 0.541 79 E N 1.408 121.665 120.200 0.094 0.000 2.537 79 E HA 0.101 4.448 4.350 -0.004 0.000 0.269 79 E C 1.386 178.047 176.600 0.102 0.000 1.038 79 E CA 0.889 57.337 56.400 0.079 0.000 0.977 79 E CB -0.295 29.438 29.700 0.054 0.000 0.973 79 E HN 0.970 nan 8.360 nan 0.000 0.456 80 G N 2.988 111.844 108.800 0.093 0.000 2.184 80 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.264 80 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.264 80 G C -0.325 174.680 174.900 0.174 0.000 0.975 80 G CA 0.639 45.799 45.100 0.101 0.000 0.642 80 G HN 0.664 nan 8.290 nan 0.000 0.536 81 Y N 1.073 121.384 120.300 0.019 0.000 2.402 81 Y HA 0.481 5.029 4.550 -0.004 0.000 0.325 81 Y C -0.323 175.591 175.900 0.023 0.000 1.009 81 Y CA -1.260 56.852 58.100 0.020 0.000 1.278 81 Y CB 1.098 39.570 38.460 0.021 0.000 1.105 81 Y HN 0.134 nan 8.280 nan 0.000 0.476 82 D N 8.333 128.712 120.400 -0.035 0.000 2.458 82 D HA 0.016 4.653 4.640 -0.004 0.000 0.243 82 D C -1.653 174.406 176.300 -0.402 0.000 1.146 82 D CA -1.419 52.487 54.000 -0.156 0.000 0.877 82 D CB 1.956 42.726 40.800 -0.051 0.000 1.176 82 D HN 0.368 nan 8.370 nan 0.000 0.461 83 P HA -0.135 nan 4.420 nan 0.000 0.217 83 P C 1.018 178.204 177.300 -0.190 0.000 1.151 83 P CA 1.022 63.938 63.100 -0.308 0.000 0.828 83 P CB 0.438 32.046 31.700 -0.154 0.000 0.788 84 K N -0.047 120.284 120.400 -0.116 0.000 2.059 84 K HA -0.181 4.136 4.320 -0.004 0.000 0.212 84 K C 1.956 178.529 176.600 -0.045 0.000 1.050 84 K CA 1.813 58.064 56.287 -0.060 0.000 0.927 84 K CB -0.566 31.909 32.500 -0.042 0.000 0.714 84 K HN 0.140 nan 8.250 nan 0.000 0.447 85 D N 0.459 120.824 120.400 -0.057 0.000 2.104 85 D HA -0.147 4.490 4.640 -0.004 0.000 0.194 85 D C 1.936 178.257 176.300 0.035 0.000 0.994 85 D CA 1.390 55.402 54.000 0.020 0.000 0.830 85 D CB -0.193 40.670 40.800 0.105 0.000 0.959 85 D HN 0.231 nan 8.370 nan 0.000 0.452 86 A N 1.042 123.810 122.820 -0.087 0.000 1.917 86 A HA -0.200 4.117 4.320 -0.004 0.000 0.219 86 A C 2.216 179.821 177.584 0.035 0.000 1.182 86 A CA 1.245 53.281 52.037 -0.002 0.000 0.633 86 A CB -0.812 18.078 19.000 -0.184 0.000 0.819 86 A HN 0.249 nan 8.150 nan 0.000 0.448 87 L N -0.167 121.062 121.223 0.009 0.000 1.989 87 L HA -0.195 4.143 4.340 -0.004 0.000 0.211 87 L C 2.260 179.167 176.870 0.061 0.000 1.071 87 L CA 2.384 57.254 54.840 0.050 0.000 0.749 87 L CB -0.615 41.481 42.059 0.061 0.000 0.890 87 L HN 0.364 nan 8.230 nan 0.000 0.431 88 K N -0.192 120.239 120.400 0.052 0.000 1.986 88 K HA -0.270 4.047 4.320 -0.004 0.000 0.230 88 K C 1.847 178.482 176.600 0.058 0.000 1.048 88 K CA 2.127 58.447 56.287 0.054 0.000 1.008 88 K CB -0.772 31.758 32.500 0.050 0.000 0.737 88 K HN 0.493 nan 8.250 nan 0.000 0.447 89 N N 0.893 119.633 118.700 0.067 0.000 2.058 89 N HA -0.276 4.461 4.740 -0.004 0.000 0.200 89 N C 1.873 177.414 175.510 0.051 0.000 1.033 89 N CA 1.923 55.011 53.050 0.063 0.000 0.880 89 N CB -0.879 37.658 38.487 0.084 0.000 1.069 89 N HN 0.361 nan 8.380 nan 0.000 0.461 90 A N 0.739 123.591 122.820 0.054 0.000 2.054 90 A HA -0.223 4.094 4.320 -0.004 0.000 0.223 90 A C 2.662 180.263 177.584 0.029 0.000 1.169 90 A CA 1.868 53.926 52.037 0.036 0.000 0.655 90 A CB -0.966 18.054 19.000 0.033 0.000 0.812 90 A HN 0.580 nan 8.150 nan 0.000 0.462 91 C N -1.300 118.025 119.300 0.041 0.000 2.564 91 C HA 0.027 4.485 4.460 -0.004 0.000 0.281 91 C C 2.570 177.579 174.990 0.031 0.000 1.314 91 C CA 0.514 59.556 59.018 0.040 0.000 1.706 91 C CB -1.320 26.456 27.740 0.060 0.000 2.109 91 C HN 0.658 nan 8.230 nan 0.000 0.502 92 N N 1.345 120.066 118.700 0.034 0.000 2.037 92 N HA -0.172 4.566 4.740 -0.004 0.000 0.196 92 N C 1.946 177.469 175.510 0.021 0.000 1.034 92 N CA 1.833 54.900 53.050 0.028 0.000 0.861 92 N CB -0.667 37.838 38.487 0.030 0.000 1.039 92 N HN 0.460 nan 8.380 nan 0.000 0.427 93 S N 0.855 116.568 115.700 0.022 0.000 2.365 93 S HA -0.076 4.391 4.470 -0.004 0.000 0.225 93 S C 2.076 176.681 174.600 0.008 0.000 1.039 93 S CA 0.869 59.078 58.200 0.015 0.000 1.033 93 S CB -0.228 62.982 63.200 0.016 0.000 0.887 93 S HN 0.251 nan 8.310 nan 0.000 0.447 94 I N 0.934 121.507 120.570 0.006 0.000 2.315 94 I HA -0.172 3.996 4.170 -0.004 0.000 0.248 94 I C 2.080 178.198 176.117 0.001 0.000 1.117 94 I CA 1.131 62.430 61.300 -0.002 0.000 1.404 94 I CB -0.387 37.610 38.000 -0.006 0.000 1.071 94 I HN 0.360 nan 8.210 nan 0.000 0.419 95 I N 0.697 121.272 120.570 0.008 0.000 2.133 95 I HA -0.292 3.876 4.170 -0.004 0.000 0.238 95 I C 2.281 178.402 176.117 0.007 0.000 1.074 95 I CA 1.317 62.622 61.300 0.009 0.000 1.342 95 I CB -0.728 37.281 38.000 0.014 0.000 1.053 95 I HN 0.260 nan 8.210 nan 0.000 0.404 96 N N 1.584 120.290 118.700 0.010 0.000 2.037 96 N HA -0.213 4.524 4.740 -0.004 0.000 0.196 96 N C 1.718 177.234 175.510 0.009 0.000 1.034 96 N CA 1.500 54.557 53.050 0.011 0.000 0.861 96 N CB -0.468 38.026 38.487 0.012 0.000 1.039 96 N HN 0.363 nan 8.380 nan 0.000 0.427 97 K N 0.651 121.055 120.400 0.006 0.000 2.089 97 K HA -0.119 4.198 4.320 -0.004 0.000 0.210 97 K C 2.187 178.790 176.600 0.005 0.000 1.048 97 K CA 0.993 57.283 56.287 0.005 0.000 0.926 97 K CB -0.372 32.127 32.500 -0.001 0.000 0.714 97 K HN 0.188 nan 8.250 nan 0.000 0.448 98 L N 0.012 121.235 121.223 -0.000 0.000 2.056 98 L HA -0.116 4.222 4.340 -0.004 0.000 0.207 98 L C 2.602 179.474 176.870 0.003 0.000 1.078 98 L CA 1.263 56.099 54.840 -0.005 0.000 0.749 98 L CB -0.860 41.192 42.059 -0.013 0.000 0.901 98 L HN 0.362 nan 8.230 nan 0.000 0.433 99 G N -0.290 108.515 108.800 0.008 0.000 2.469 99 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.220 99 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.220 99 G C 1.719 176.632 174.900 0.022 0.000 1.136 99 G CA 0.975 46.084 45.100 0.014 0.000 0.759 99 G HN 0.485 nan 8.290 nan 0.000 0.562 100 A N 0.548 123.382 122.820 0.023 0.000 1.832 100 A HA 0.140 4.458 4.320 -0.004 0.000 0.214 100 A C 2.387 179.999 177.584 0.047 0.000 1.200 100 A CA 1.310 53.366 52.037 0.032 0.000 0.610 100 A CB -0.725 18.291 19.000 0.027 0.000 0.842 100 A HN 0.334 nan 8.150 nan 0.000 0.444 101 L N -0.278 120.970 121.223 0.042 0.000 2.089 101 L HA -0.277 4.060 4.340 -0.004 0.000 0.213 101 L C 2.659 179.580 176.870 0.085 0.000 1.079 101 L CA 2.284 57.161 54.840 0.061 0.000 0.758 101 L CB -0.253 41.821 42.059 0.025 0.000 0.891 101 L HN 0.554 nan 8.230 nan 0.000 0.433 102 K N -1.160 119.270 120.400 0.049 0.000 2.097 102 K HA -0.175 4.142 4.320 -0.004 0.000 0.206 102 K C 1.801 178.472 176.600 0.118 0.000 1.049 102 K CA 1.890 58.211 56.287 0.056 0.000 0.933 102 K CB -0.023 32.489 32.500 0.021 0.000 0.717 102 K HN 0.334 nan 8.250 nan 0.000 0.442 103 T N 1.386 115.995 114.554 0.092 0.000 2.590 103 T HA -0.080 4.267 4.350 -0.004 0.000 0.257 103 T C 1.482 176.249 174.700 0.110 0.000 1.080 103 T CA 1.397 63.550 62.100 0.088 0.000 1.180 103 T CB -0.455 68.448 68.868 0.058 0.000 0.865 103 T HN 0.287 nan 8.240 nan 0.000 0.403 104 N N 0.918 119.677 118.700 0.099 0.000 2.322 104 N HA -0.093 4.644 4.740 -0.004 0.000 0.189 104 N C 1.338 176.924 175.510 0.127 0.000 1.012 104 N CA 0.759 53.864 53.050 0.092 0.000 0.880 104 N CB -0.470 38.065 38.487 0.079 0.000 0.967 104 N HN 0.404 nan 8.380 nan 0.000 0.439 105 F N 1.549 121.523 119.950 0.040 0.000 2.118 105 F HA 0.016 4.541 4.527 -0.004 0.000 0.293 105 F C 2.064 177.925 175.800 0.101 0.000 1.102 105 F CA 1.057 59.091 58.000 0.057 0.000 1.247 105 F CB -0.227 38.788 39.000 0.024 0.000 1.017 105 F HN -0.038 nan 8.300 nan 0.000 0.475 106 E N -0.136 120.169 120.200 0.175 0.000 2.118 106 E HA -0.211 4.137 4.350 -0.004 0.000 0.195 106 E C 2.052 178.680 176.600 0.046 0.000 0.992 106 E CA 1.884 58.346 56.400 0.104 0.000 0.804 106 E CB -0.454 29.340 29.700 0.157 0.000 0.741 106 E HN 0.412 nan 8.360 nan 0.000 0.458 107 T N 1.414 115.988 114.554 0.033 0.000 2.544 107 T HA -0.226 4.122 4.350 -0.004 0.000 0.264 107 T C 1.649 176.332 174.700 -0.028 0.000 1.096 107 T CA 1.498 63.605 62.100 0.012 0.000 1.181 107 T CB -0.299 68.577 68.868 0.014 0.000 0.864 107 T HN 0.180 nan 8.240 nan 0.000 0.415 108 E N -0.115 120.042 120.200 -0.072 0.000 2.209 108 E HA -0.142 4.206 4.350 -0.004 0.000 0.196 108 E C 1.924 178.440 176.600 -0.140 0.000 0.993 108 E CA 0.726 57.060 56.400 -0.111 0.000 0.819 108 E CB -0.228 29.395 29.700 -0.127 0.000 0.745 108 E HN 0.687 nan 8.360 nan 0.000 0.477 109 W N 1.940 123.022 121.300 -0.363 0.000 2.409 109 W HA -0.093 4.565 4.660 -0.004 0.000 0.299 109 W C 1.386 177.812 176.519 -0.156 0.000 1.203 109 W CA 0.795 57.950 57.345 -0.316 0.000 1.298 109 W CB -0.182 29.036 29.460 -0.404 0.000 1.127 109 W HN 0.030 nan 8.180 nan 0.000 0.528 110 N N 1.247 119.939 118.700 -0.013 0.000 2.223 110 N HA -0.145 4.592 4.740 -0.004 0.000 0.185 110 N C 1.663 177.081 175.510 -0.153 0.000 1.016 110 N CA 1.542 54.556 53.050 -0.060 0.000 0.863 110 N CB -0.740 37.763 38.487 0.026 0.000 0.983 110 N HN 0.287 nan 8.380 nan 0.000 0.429 111 L N 0.596 121.732 121.223 -0.145 0.000 2.675 111 L HA 0.057 4.394 4.340 -0.004 0.000 0.239 111 L C 0.379 177.132 176.870 -0.195 0.000 1.151 111 L CA 0.387 55.145 54.840 -0.137 0.000 0.905 111 L CB -0.266 41.734 42.059 -0.099 0.000 1.057 111 L HN -0.002 nan 8.230 nan 0.000 0.435 112 Q N 0.420 120.029 119.800 -0.319 0.000 2.215 112 Q HA 0.450 4.787 4.340 -0.004 0.000 0.256 112 Q C -0.313 175.483 176.000 -0.340 0.000 0.972 112 Q CA -0.101 55.479 55.803 -0.372 0.000 0.889 112 Q CB 2.273 30.659 28.738 -0.586 0.000 1.281 112 Q HN -0.040 nan 8.270 nan 0.000 0.456 113 T N 1.673 116.068 114.554 -0.265 0.000 2.815 113 T HA 0.716 5.063 4.350 -0.004 0.000 0.289 113 T C -0.358 174.230 174.700 -0.187 0.000 1.000 113 T CA -0.531 61.451 62.100 -0.196 0.000 0.958 113 T CB 0.349 69.140 68.868 -0.127 0.000 0.944 113 T HN 0.467 nan 8.240 nan 0.000 0.442 114 L N 2.184 123.302 121.223 -0.175 0.000 5.710 114 L HA 0.408 4.745 4.340 -0.004 0.000 0.234 114 L C -0.906 175.898 176.870 -0.110 0.000 1.226 114 L CA -0.380 54.389 54.840 -0.119 0.000 0.687 114 L CB -0.677 41.323 42.059 -0.099 0.000 1.408 114 L HN 1.001 nan 8.230 nan 0.000 0.165 115 A N 0.000 122.799 122.820 -0.035 0.000 2.254 115 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 115 A CA 0.000 nan 52.037 nan 0.000 0.836 115 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486