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 3i1t_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 N N 0.860 119.561 118.700 0.003 0.000 2.550 2 N HA 0.046 4.786 4.740 0.000 0.000 0.186 2 N C 1.515 177.024 175.510 -0.002 0.000 1.110 2 N CA 0.576 53.626 53.050 -0.000 0.000 0.912 2 N CB 0.100 38.586 38.487 -0.001 0.000 0.968 2 N HN 0.474 nan 8.380 nan 0.000 0.448 3 I N 0.087 120.657 120.570 0.001 0.000 3.265 3 I HA 0.118 4.288 4.170 0.000 0.000 0.282 3 I C 0.770 176.888 176.117 0.002 0.000 1.207 3 I CA 0.513 61.813 61.300 -0.000 0.000 1.449 3 I CB 0.296 38.297 38.000 0.001 0.000 1.121 3 I HN 0.002 nan 8.210 nan 0.000 0.442 4 I N 1.208 121.783 120.570 0.008 0.000 3.688 4 I HA 0.017 4.187 4.170 0.000 0.000 0.307 4 I C 1.658 177.782 176.117 0.010 0.000 1.287 4 I CA 0.417 61.728 61.300 0.019 0.000 1.192 4 I CB -0.620 37.401 38.000 0.033 0.000 1.043 4 I HN 0.276 nan 8.210 nan 0.000 0.442 5 K N 0.267 120.663 120.400 -0.007 0.000 2.757 5 K HA 0.016 4.336 4.320 0.000 0.000 0.201 5 K C 1.852 178.431 176.600 -0.033 0.000 1.495 5 K CA -0.233 56.041 56.287 -0.022 0.000 1.090 5 K CB 0.096 32.588 32.500 -0.014 0.000 1.796 5 K HN -0.050 nan 8.250 nan 0.000 0.523 6 Q N 1.215 121.001 119.800 -0.023 0.000 2.197 6 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 6 Q C 1.837 177.820 176.000 -0.029 0.000 0.984 6 Q CA 1.293 57.082 55.803 -0.024 0.000 0.869 6 Q CB -0.004 28.725 28.738 -0.015 0.000 0.906 6 Q HN 0.304 nan 8.270 nan 0.000 0.426 7 L N 0.439 121.646 121.223 -0.026 0.000 2.375 7 L HA 0.034 4.374 4.340 0.000 0.000 0.215 7 L C 1.767 178.609 176.870 -0.046 0.000 1.108 7 L CA 1.327 56.151 54.840 -0.026 0.000 0.830 7 L CB -0.196 41.855 42.059 -0.013 0.000 0.959 7 L HN 0.117 nan 8.230 nan 0.000 0.457 8 E N -0.588 119.572 120.200 -0.066 0.000 2.014 8 E HA -0.206 4.144 4.350 0.000 0.000 0.190 8 E C 1.804 178.314 176.600 -0.150 0.000 0.980 8 E CA 1.196 57.522 56.400 -0.122 0.000 0.807 8 E CB -0.128 29.477 29.700 -0.159 0.000 0.770 8 E HN 0.643 nan 8.360 nan 0.000 0.451 9 Q N 0.983 120.703 119.800 -0.133 0.000 2.500 9 Q HA -0.124 4.216 4.340 0.000 0.000 0.213 9 Q C 1.631 177.577 176.000 -0.091 0.000 0.974 9 Q CA 0.826 56.549 55.803 -0.134 0.000 0.918 9 Q CB -0.231 28.447 28.738 -0.099 0.000 0.980 9 Q HN 0.266 nan 8.270 nan 0.000 0.505 10 E N 1.356 121.515 120.200 -0.069 0.000 2.463 10 E HA -0.192 4.158 4.350 0.000 0.000 0.201 10 E C 0.870 177.443 176.600 -0.046 0.000 1.045 10 E CA 0.833 57.206 56.400 -0.045 0.000 0.872 10 E CB 0.222 29.902 29.700 -0.032 0.000 0.797 10 E HN 0.589 nan 8.360 nan 0.000 0.538 11 Q N -0.663 119.093 119.800 -0.074 0.000 2.113 11 Q HA 0.244 4.584 4.340 0.000 0.000 0.225 11 Q C -0.206 175.738 176.000 -0.093 0.000 0.786 11 Q CA -0.300 55.464 55.803 -0.064 0.000 0.989 11 Q CB 0.833 29.535 28.738 -0.060 0.000 1.174 11 Q HN 0.193 nan 8.270 nan 0.000 0.470 12 M N 3.517 123.024 119.600 -0.155 0.000 2.251 12 M HA 0.110 4.590 4.480 0.000 0.000 0.346 12 M C 0.283 176.580 176.300 -0.005 0.000 1.499 12 M CA 0.172 55.348 55.300 -0.206 0.000 1.128 12 M CB 0.294 32.713 32.600 -0.300 0.000 1.809 12 M HN 0.012 nan 8.290 nan 0.000 0.464 13 K N 4.096 124.572 120.400 0.126 0.000 2.149 13 K HA 0.101 4.421 4.320 0.000 0.000 0.245 13 K C -0.193 176.456 176.600 0.081 0.000 1.024 13 K CA -0.150 56.191 56.287 0.090 0.000 0.899 13 K CB 0.846 33.396 32.500 0.083 0.000 1.038 13 K HN 0.583 nan 8.250 nan 0.000 0.496 14 Q N 0.826 120.651 119.800 0.042 0.000 2.141 14 Q HA 0.126 4.466 4.340 0.000 0.000 0.248 14 Q C -0.645 175.365 176.000 0.016 0.000 0.834 14 Q CA -0.072 55.749 55.803 0.029 0.000 1.096 14 Q CB 0.779 29.527 28.738 0.017 0.000 1.189 14 Q HN 0.583 nan 8.270 nan 0.000 0.471 15 D N -0.235 120.172 120.400 0.012 0.000 2.423 15 D HA 0.033 4.673 4.640 0.000 0.000 0.212 15 D C 0.514 176.809 176.300 -0.008 0.000 1.060 15 D CA 0.115 54.113 54.000 -0.003 0.000 0.872 15 D CB 1.003 41.796 40.800 -0.011 0.000 1.012 15 D HN -0.065 nan 8.370 nan 0.000 0.503 16 V N 4.014 123.927 119.914 -0.000 0.000 2.450 16 V HA 0.103 4.223 4.120 0.000 0.000 0.281 16 V C -1.596 174.525 176.094 0.045 0.000 1.019 16 V CA -0.749 61.563 62.300 0.021 0.000 1.062 16 V CB 0.328 32.151 31.823 0.001 0.000 0.979 16 V HN 0.051 nan 8.190 nan 0.000 0.477 17 P HA 0.292 nan 4.420 nan 0.000 0.279 17 P C -0.548 176.816 177.300 0.107 0.000 1.282 17 P CA -0.618 62.489 63.100 0.011 0.000 0.788 17 P CB 0.343 31.994 31.700 -0.081 0.000 1.139 18 S N -0.760 114.974 115.700 0.057 0.000 2.448 18 S HA 0.246 4.716 4.470 0.000 0.000 0.279 18 S C 0.637 175.314 174.600 0.128 0.000 1.195 18 S CA -0.425 57.841 58.200 0.110 0.000 1.051 18 S CB -0.732 62.491 63.200 0.038 0.000 0.948 18 S HN 0.253 nan 8.310 nan 0.000 0.493 19 F N 2.212 122.069 119.950 -0.155 0.000 2.016 19 F HA 0.228 4.755 4.527 0.000 0.000 0.290 19 F C 1.445 177.183 175.800 -0.104 0.000 1.166 19 F CA 0.746 58.643 58.000 -0.172 0.000 1.156 19 F CB -0.094 38.762 39.000 -0.239 0.000 0.995 19 F HN 0.669 nan 8.300 nan 0.000 0.477 20 R N 0.518 121.114 120.500 0.160 0.000 1.385 20 R HA -0.105 4.235 4.340 0.000 0.000 0.414 20 R C -3.130 173.210 176.300 0.068 0.000 1.295 20 R CA -0.340 55.804 56.100 0.073 0.000 0.975 20 R CB -1.671 28.651 30.300 0.036 0.000 3.046 20 R HN 0.006 nan 8.270 nan 0.000 0.499 21 P HA 0.139 nan 4.420 nan 0.000 0.253 21 P C 0.655 177.974 177.300 0.031 0.000 1.170 21 P CA 1.420 64.546 63.100 0.043 0.000 0.806 21 P CB 0.266 31.978 31.700 0.020 0.000 0.775 22 G N 2.342 111.158 108.800 0.028 0.000 2.321 22 G HA2 -0.110 3.850 3.960 0.000 0.000 0.174 22 G HA3 -0.110 3.850 3.960 0.000 0.000 0.174 22 G C -0.101 174.804 174.900 0.007 0.000 1.008 22 G CA -0.425 44.684 45.100 0.016 0.000 0.739 22 G HN 0.418 nan 8.290 nan 0.000 0.502 23 D N -0.181 120.219 120.400 0.000 0.000 2.440 23 D HA 0.660 5.300 4.640 0.000 0.000 0.282 23 D C 1.892 178.180 176.300 -0.020 0.000 1.189 23 D CA 1.083 55.067 54.000 -0.026 0.000 1.105 23 D CB 0.236 40.994 40.800 -0.071 0.000 1.173 23 D HN 0.297 nan 8.370 nan 0.000 0.577 24 T N -3.571 110.954 114.554 -0.047 0.000 3.073 24 T HA 0.133 4.483 4.350 0.000 0.000 0.264 24 T C 0.298 174.978 174.700 -0.034 0.000 0.893 24 T CA 0.233 62.322 62.100 -0.018 0.000 0.863 24 T CB -0.531 68.326 68.868 -0.017 0.000 1.247 24 T HN 0.445 nan 8.240 nan 0.000 0.546 25 V N 1.190 121.025 119.914 -0.132 0.000 4.248 25 V HA -0.176 3.944 4.120 0.000 0.000 0.316 25 V C 0.112 176.148 176.094 -0.097 0.000 1.355 25 V CA 0.246 62.415 62.300 -0.218 0.000 1.451 25 V CB -1.318 30.237 31.823 -0.447 0.000 1.169 25 V HN 0.768 nan 8.190 nan 0.000 0.405 26 E N 4.076 124.222 120.200 -0.090 0.000 2.324 26 E HA 0.473 4.823 4.350 0.000 0.000 0.271 26 E C -0.488 176.066 176.600 -0.076 0.000 1.028 26 E CA -0.541 55.842 56.400 -0.028 0.000 0.890 26 E CB 1.372 31.056 29.700 -0.027 0.000 1.004 26 E HN 0.822 nan 8.360 nan 0.000 0.431 27 V N 5.835 125.728 119.914 -0.035 0.000 2.305 27 V HA 0.198 4.318 4.120 0.000 0.000 0.275 27 V C -0.353 175.705 176.094 -0.060 0.000 1.020 27 V CA -0.877 61.317 62.300 -0.177 0.000 0.811 27 V CB 0.974 32.457 31.823 -0.567 0.000 1.031 27 V HN 0.646 nan 8.190 nan 0.000 0.439 28 K N 3.146 123.524 120.400 -0.037 0.000 2.350 28 K HA 0.513 4.833 4.320 0.000 0.000 0.279 28 K C -0.260 176.347 176.600 0.012 0.000 1.027 28 K CA 0.021 56.325 56.287 0.028 0.000 0.969 28 K CB 1.257 33.775 32.500 0.029 0.000 0.954 28 K HN 0.655 nan 8.250 nan 0.000 0.474 29 V N -0.365 119.607 119.914 0.097 0.000 2.841 29 V HA 0.507 4.627 4.120 0.000 0.000 0.310 29 V C -0.650 175.572 176.094 0.214 0.000 1.090 29 V CA -1.315 61.044 62.300 0.098 0.000 0.930 29 V CB 0.963 32.895 31.823 0.182 0.000 1.014 29 V HN 0.613 nan 8.190 nan 0.000 0.425 30 W N 1.874 123.216 121.300 0.070 0.000 2.124 30 W HA 0.514 5.174 4.660 -0.000 0.000 0.356 30 W C 1.220 177.773 176.519 0.057 0.000 1.302 30 W CA 0.143 57.521 57.345 0.055 0.000 1.293 30 W CB 0.750 30.236 29.460 0.044 0.000 1.199 30 W HN 0.525 nan 8.180 nan 0.000 0.606 31 V N 1.381 121.453 119.914 0.263 0.000 3.294 31 V HA -0.034 4.086 4.120 0.000 0.000 0.255 31 V C 0.598 176.749 176.094 0.095 0.000 1.528 31 V CA 0.486 62.879 62.300 0.155 0.000 1.086 31 V CB -0.284 31.614 31.823 0.126 0.000 0.906 31 V HN 0.348 nan 8.190 nan 0.000 0.433 32 V N 2.444 122.391 119.914 0.055 0.000 5.898 32 V HA -0.293 3.827 4.120 0.000 0.000 0.185 32 V C 1.151 177.257 176.094 0.019 0.000 0.709 32 V CA 1.432 63.739 62.300 0.013 0.000 0.601 32 V CB -0.703 31.127 31.823 0.013 0.000 0.554 32 V HN 0.827 nan 8.190 nan 0.000 0.405 33 E N 3.746 123.954 120.200 0.015 0.000 1.995 33 E HA 0.022 4.372 4.350 0.000 0.000 0.207 33 E C 1.723 178.330 176.600 0.012 0.000 1.016 33 E CA 2.740 59.151 56.400 0.018 0.000 0.865 33 E CB -0.300 29.408 29.700 0.014 0.000 0.797 33 E HN 0.935 nan 8.360 nan 0.000 0.491 34 G N -3.212 105.590 108.800 0.004 0.000 2.453 34 G HA2 0.095 4.055 3.960 0.000 0.000 0.184 34 G HA3 0.095 4.055 3.960 0.000 0.000 0.184 34 G C 0.971 175.868 174.900 -0.005 0.000 1.342 34 G CA 0.517 45.618 45.100 0.002 0.000 0.771 34 G HN 0.228 nan 8.290 nan 0.000 0.956 35 S N -0.493 115.201 115.700 -0.010 0.000 2.617 35 S HA 0.201 4.671 4.470 0.000 0.000 0.278 35 S C 0.138 174.722 174.600 -0.026 0.000 1.082 35 S CA -0.304 57.886 58.200 -0.016 0.000 1.228 35 S CB 0.733 63.925 63.200 -0.013 0.000 1.130 35 S HN 0.479 nan 8.310 nan 0.000 0.621 36 K N 1.912 122.297 120.400 -0.025 0.000 2.345 36 K HA 0.595 4.915 4.320 0.000 0.000 0.255 36 K C -1.251 175.322 176.600 -0.044 0.000 0.934 36 K CA -0.788 55.477 56.287 -0.036 0.000 0.801 36 K CB 1.994 34.480 32.500 -0.024 0.000 1.137 36 K HN -0.113 nan 8.250 nan 0.000 0.424 37 K N 2.454 122.804 120.400 -0.084 0.000 2.090 37 K HA 0.409 4.729 4.320 0.000 0.000 0.250 37 K C -0.171 176.380 176.600 -0.082 0.000 1.004 37 K CA -0.731 55.488 56.287 -0.113 0.000 0.919 37 K CB 0.973 33.319 32.500 -0.256 0.000 1.045 37 K HN 0.896 nan 8.250 nan 0.000 0.471 38 R N -0.538 119.942 120.500 -0.034 0.000 2.993 38 R HA 0.265 4.605 4.340 0.000 0.000 0.288 38 R C -1.946 174.448 176.300 0.157 0.000 0.982 38 R CA -0.990 55.133 56.100 0.038 0.000 0.832 38 R CB -0.012 30.309 30.300 0.036 0.000 1.340 38 R HN 0.207 nan 8.270 nan 0.000 0.516 39 L N 0.910 122.237 121.223 0.175 0.000 2.375 39 L HA 0.533 4.873 4.340 0.000 0.000 0.268 39 L C -0.172 176.788 176.870 0.150 0.000 1.058 39 L CA -0.034 54.932 54.840 0.210 0.000 0.803 39 L CB 1.478 43.652 42.059 0.192 0.000 1.212 39 L HN 0.612 nan 8.230 nan 0.000 0.451 40 Q N 0.917 120.812 119.800 0.158 0.000 2.359 40 Q HA 0.762 5.102 4.340 0.000 0.000 0.274 40 Q C -1.236 174.864 176.000 0.167 0.000 1.074 40 Q CA -0.852 55.040 55.803 0.149 0.000 0.810 40 Q CB 2.323 31.161 28.738 0.166 0.000 1.342 40 Q HN 0.785 nan 8.270 nan 0.000 0.427 41 A N 2.044 124.950 122.820 0.143 0.000 2.296 41 A HA 0.682 5.002 4.320 0.000 0.000 0.264 41 A C -1.019 176.721 177.584 0.261 0.000 1.097 41 A CA -0.015 52.110 52.037 0.146 0.000 0.811 41 A CB 0.406 19.451 19.000 0.075 0.000 1.072 41 A HN 0.659 nan 8.150 nan 0.000 0.495 42 F N -0.298 119.691 119.950 0.065 0.000 3.818 42 F HA 0.198 4.725 4.527 0.000 0.000 0.399 42 F C -0.795 175.050 175.800 0.075 0.000 0.970 42 F CA -0.143 57.917 58.000 0.101 0.000 1.634 42 F CB 0.651 39.773 39.000 0.204 0.000 2.295 42 F HN 0.663 nan 8.300 nan 0.000 0.852 43 E N 3.210 123.485 120.200 0.126 0.000 2.042 43 E HA 0.531 4.881 4.350 0.000 0.000 0.260 43 E C 0.439 177.100 176.600 0.102 0.000 0.975 43 E CA -0.353 56.114 56.400 0.111 0.000 0.799 43 E CB 1.124 30.840 29.700 0.027 0.000 1.131 43 E HN 0.669 nan 8.360 nan 0.000 0.423 44 G N 1.270 110.217 108.800 0.245 0.000 3.039 44 G HA2 0.542 4.502 3.960 0.000 0.000 0.159 44 G HA3 0.542 4.502 3.960 0.000 0.000 0.159 44 G C -0.642 174.348 174.900 0.150 0.000 1.284 44 G CA -0.288 44.939 45.100 0.213 0.000 0.996 44 G HN 0.258 nan 8.290 nan 0.000 0.592 45 V N -0.016 119.988 119.914 0.150 0.000 2.709 45 V HA 0.358 4.478 4.120 0.000 0.000 0.308 45 V C -0.236 175.931 176.094 0.122 0.000 1.062 45 V CA -0.664 61.693 62.300 0.095 0.000 0.901 45 V CB 1.938 33.786 31.823 0.041 0.000 1.003 45 V HN 0.473 nan 8.190 nan 0.000 0.425 46 V N 6.279 126.259 119.914 0.110 0.000 2.403 46 V HA 0.144 4.264 4.120 0.000 0.000 0.265 46 V C 1.018 177.151 176.094 0.065 0.000 1.034 46 V CA 0.636 63.026 62.300 0.149 0.000 1.036 46 V CB -0.039 31.876 31.823 0.154 0.000 1.032 46 V HN 0.864 nan 8.190 nan 0.000 0.478 47 I N 1.850 122.444 120.570 0.040 0.000 4.433 47 I HA 0.673 4.843 4.170 0.000 0.000 0.322 47 I C 0.860 176.880 176.117 -0.162 0.000 1.284 47 I CA 0.082 61.333 61.300 -0.081 0.000 1.269 47 I CB 0.580 38.516 38.000 -0.107 0.000 1.219 47 I HN 0.472 nan 8.210 nan 0.000 0.436 48 A N 1.771 124.555 122.820 -0.060 0.000 2.356 48 A HA 0.761 5.081 4.320 0.000 0.000 0.310 48 A C -1.269 176.344 177.584 0.049 0.000 1.075 48 A CA -0.370 51.628 52.037 -0.064 0.000 0.746 48 A CB 1.660 20.641 19.000 -0.032 0.000 1.221 48 A HN 0.254 nan 8.150 nan 0.000 0.443 49 I N 2.388 122.974 120.570 0.027 0.000 2.412 49 I HA 0.443 4.613 4.170 0.000 0.000 0.296 49 I C 1.118 177.247 176.117 0.020 0.000 0.987 49 I CA -0.628 60.693 61.300 0.035 0.000 1.180 49 I CB 1.350 39.352 38.000 0.003 0.000 1.340 49 I HN 0.917 nan 8.210 nan 0.000 0.455 50 R N 4.476 124.978 120.500 0.003 0.000 1.339 50 R HA -0.119 4.221 4.340 0.000 0.000 0.081 50 R C -0.039 176.262 176.300 0.002 0.000 0.440 50 R CA 1.156 57.253 56.100 -0.004 0.000 1.983 50 R CB -0.483 29.768 30.300 -0.081 0.000 0.459 50 R HN 0.727 nan 8.270 nan 0.000 0.766 51 N N -0.024 118.670 118.700 -0.010 0.000 2.858 51 N HA -0.108 4.632 4.740 0.000 0.000 0.247 51 N C -1.162 174.373 175.510 0.042 0.000 1.092 51 N CA 0.500 53.555 53.050 0.008 0.000 0.675 51 N CB -0.460 38.027 38.487 -0.001 0.000 0.959 51 N HN 0.352 nan 8.380 nan 0.000 0.558 52 R N -0.079 120.465 120.500 0.073 0.000 2.638 52 R HA 0.428 4.768 4.340 0.000 0.000 0.269 52 R C 1.371 177.746 176.300 0.125 0.000 1.393 52 R CA 0.219 56.389 56.100 0.117 0.000 1.531 52 R CB -0.001 30.392 30.300 0.155 0.000 1.327 52 R HN 0.447 nan 8.270 nan 0.000 0.709 53 G N 1.264 110.103 108.800 0.066 0.000 2.685 53 G HA2 -0.424 3.536 3.960 0.000 0.000 0.329 53 G HA3 -0.424 3.536 3.960 0.000 0.000 0.329 53 G C 0.900 175.769 174.900 -0.052 0.000 1.271 53 G CA 0.682 45.779 45.100 -0.004 0.000 1.003 53 G HN 0.417 nan 8.290 nan 0.000 0.549 54 L N 0.998 122.022 121.223 -0.333 0.000 2.291 54 L HA 0.186 4.526 4.340 0.000 0.000 0.214 54 L C 2.458 179.219 176.870 -0.181 0.000 1.120 54 L CA 2.430 56.977 54.840 -0.489 0.000 0.799 54 L CB -0.400 41.289 42.059 -0.616 0.000 0.925 54 L HN 0.624 nan 8.230 nan 0.000 0.446 55 H N -1.420 117.694 119.070 0.073 0.000 2.547 55 H HA 0.266 4.822 4.556 0.000 0.000 0.266 55 H C 0.961 176.339 175.328 0.083 0.000 0.988 55 H CA 0.201 56.290 56.048 0.068 0.000 1.147 55 H CB -0.386 29.393 29.762 0.028 0.000 1.365 55 H HN 0.289 nan 8.280 nan 0.000 0.589 56 S N 0.811 116.622 115.700 0.186 0.000 2.572 56 S HA 0.375 4.845 4.470 0.000 0.000 0.267 56 S C 0.592 175.234 174.600 0.070 0.000 1.361 56 S CA 0.220 58.485 58.200 0.107 0.000 1.009 56 S CB 0.801 64.041 63.200 0.066 0.000 0.888 56 S HN 0.606 nan 8.310 nan 0.000 0.553 57 A N 1.358 124.206 122.820 0.047 0.000 2.590 57 A HA 0.518 4.838 4.320 0.000 0.000 0.309 57 A C -0.795 176.831 177.584 0.071 0.000 1.039 57 A CA -0.996 51.065 52.037 0.040 0.000 0.824 57 A CB 0.159 19.150 19.000 -0.014 0.000 1.247 57 A HN 0.745 nan 8.150 nan 0.000 0.394 58 F N 0.210 120.135 119.950 -0.041 0.000 2.509 58 F HA 0.948 5.475 4.527 -0.000 0.000 0.334 58 F C 0.216 176.078 175.800 0.102 0.000 1.060 58 F CA -0.752 57.251 58.000 0.004 0.000 0.997 58 F CB 1.531 40.533 39.000 0.003 0.000 1.271 58 F HN 0.353 nan 8.300 nan 0.000 0.488 59 T N 1.388 116.038 114.554 0.159 0.000 2.841 59 T HA 0.580 4.930 4.350 0.000 0.000 0.283 59 T C -1.072 173.749 174.700 0.201 0.000 1.000 59 T CA -0.622 61.519 62.100 0.067 0.000 0.977 59 T CB 1.740 70.637 68.868 0.047 0.000 0.979 59 T HN 0.548 nan 8.240 nan 0.000 0.446 60 V N 3.724 123.749 119.914 0.186 0.000 2.380 60 V HA 0.448 4.568 4.120 0.000 0.000 0.286 60 V C 0.140 176.404 176.094 0.285 0.000 1.015 60 V CA -0.893 61.584 62.300 0.296 0.000 0.834 60 V CB 1.242 33.334 31.823 0.448 0.000 1.009 60 V HN 0.720 nan 8.190 nan 0.000 0.428 61 R N 3.939 124.561 120.500 0.203 0.000 2.254 61 R HA 0.432 4.772 4.340 0.000 0.000 0.318 61 R C 0.636 177.026 176.300 0.149 0.000 1.031 61 R CA -0.297 55.899 56.100 0.159 0.000 0.905 61 R CB 1.033 31.381 30.300 0.079 0.000 1.050 61 R HN 0.715 nan 8.270 nan 0.000 0.456 62 K N 4.053 124.527 120.400 0.123 0.000 2.286 62 K HA 0.197 4.517 4.320 0.000 0.000 0.203 62 K C -0.196 176.394 176.600 -0.017 0.000 1.078 62 K CA 0.010 56.313 56.287 0.028 0.000 0.957 62 K CB 0.468 32.888 32.500 -0.133 0.000 1.018 62 K HN 0.600 nan 8.250 nan 0.000 0.484 63 I N 2.198 122.759 120.570 -0.015 0.000 7.634 63 I HA -0.216 3.954 4.170 0.000 0.000 0.126 63 I C -0.968 175.120 176.117 -0.048 0.000 1.842 63 I CA 0.433 61.719 61.300 -0.022 0.000 2.040 63 I CB -1.599 36.393 38.000 -0.013 0.000 3.684 63 I HN 0.274 nan 8.210 nan 0.000 0.170 64 S N 4.744 120.412 115.700 -0.054 0.000 2.548 64 S HA 0.702 5.172 4.470 0.000 0.000 0.286 64 S C 0.789 175.362 174.600 -0.045 0.000 1.098 64 S CA 0.291 58.450 58.200 -0.070 0.000 0.930 64 S CB 2.110 65.240 63.200 -0.117 0.000 1.070 64 S HN 0.771 nan 8.310 nan 0.000 0.480 65 N N 1.236 119.911 118.700 -0.040 0.000 3.721 65 N HA -0.312 4.428 4.740 0.000 0.000 0.208 65 N C 0.958 176.456 175.510 -0.019 0.000 0.203 65 N CA 1.812 54.846 53.050 -0.027 0.000 2.712 65 N CB -1.562 36.910 38.487 -0.026 0.000 1.282 65 N HN 0.679 nan 8.380 nan 0.000 0.366 66 G N 0.088 108.878 108.800 -0.016 0.000 2.472 66 G HA2 0.204 4.164 3.960 0.000 0.000 0.199 66 G HA3 0.204 4.164 3.960 0.000 0.000 0.199 66 G C -0.060 174.835 174.900 -0.008 0.000 1.547 66 G CA 0.133 45.228 45.100 -0.010 0.000 0.701 66 G HN 0.258 nan 8.290 nan 0.000 0.623 67 E N 0.343 120.539 120.200 -0.006 0.000 2.264 67 E HA 0.538 4.888 4.350 0.000 0.000 0.260 67 E C 0.261 176.860 176.600 -0.003 0.000 0.961 67 E CA -0.563 55.836 56.400 -0.002 0.000 0.834 67 E CB 1.728 31.429 29.700 0.003 0.000 1.230 67 E HN 0.221 nan 8.360 nan 0.000 0.412 68 G N -0.274 108.528 108.800 0.004 0.000 2.684 68 G HA2 0.382 4.342 3.960 0.000 0.000 0.255 68 G HA3 0.382 4.342 3.960 0.000 0.000 0.255 68 G C -0.791 174.122 174.900 0.022 0.000 1.219 68 G CA -0.249 44.856 45.100 0.009 0.000 0.901 68 G HN 0.222 nan 8.290 nan 0.000 0.548 69 V N 0.625 120.564 119.914 0.043 0.000 2.555 69 V HA 0.220 4.340 4.120 0.000 0.000 0.283 69 V C -0.220 175.959 176.094 0.141 0.000 1.020 69 V CA -0.791 61.556 62.300 0.078 0.000 0.883 69 V CB 1.163 33.035 31.823 0.082 0.000 1.030 69 V HN 0.852 nan 8.190 nan 0.000 0.448 70 E N 2.808 123.065 120.200 0.096 0.000 2.398 70 E HA 0.464 4.814 4.350 0.000 0.000 0.263 70 E C 0.109 176.737 176.600 0.046 0.000 1.046 70 E CA -0.151 56.301 56.400 0.087 0.000 0.908 70 E CB 1.038 30.769 29.700 0.052 0.000 0.963 70 E HN 0.540 nan 8.360 nan 0.000 0.431 71 R N 2.144 122.617 120.500 -0.046 0.000 2.631 71 R HA 0.174 4.514 4.340 0.000 0.000 0.289 71 R C -1.464 174.523 176.300 -0.521 0.000 1.303 71 R CA -0.482 55.402 56.100 -0.360 0.000 0.989 71 R CB 0.749 30.634 30.300 -0.692 0.000 1.208 71 R HN 0.387 nan 8.270 nan 0.000 0.461 72 V N 1.970 121.635 119.914 -0.415 0.000 2.427 72 V HA 0.458 4.578 4.120 0.000 0.000 0.268 72 V C -0.295 175.452 176.094 -0.577 0.000 1.046 72 V CA -0.252 61.821 62.300 -0.378 0.000 0.970 72 V CB -0.028 31.674 31.823 -0.201 0.000 1.001 72 V HN 0.397 nan 8.190 nan 0.000 0.476 73 F N 3.047 122.604 119.950 -0.655 0.000 2.385 73 F HA 0.455 4.982 4.527 -0.000 0.000 0.336 73 F C 0.963 176.483 175.800 -0.467 0.000 1.100 73 F CA -0.416 57.202 58.000 -0.636 0.000 1.116 73 F CB 1.317 39.747 39.000 -0.949 0.000 1.166 73 F HN 0.448 nan 8.300 nan 0.000 0.511 74 Q N 2.150 121.908 119.800 -0.070 0.000 2.348 74 Q HA 0.015 4.355 4.340 0.000 0.000 0.251 74 Q C 1.283 177.302 176.000 0.033 0.000 1.113 74 Q CA 0.145 55.938 55.803 -0.016 0.000 0.902 74 Q CB 1.032 29.771 28.738 0.003 0.000 1.333 74 Q HN 0.851 nan 8.270 nan 0.000 0.457 75 T N 2.043 116.619 114.554 0.036 0.000 2.778 75 T HA -0.176 4.174 4.350 0.000 0.000 0.269 75 T C 0.889 175.500 174.700 -0.148 0.000 1.050 75 T CA 1.480 63.602 62.100 0.038 0.000 1.137 75 T CB 0.104 68.924 68.868 -0.079 0.000 0.860 75 T HN 0.538 nan 8.240 nan 0.000 0.468 76 H N 0.384 119.473 119.070 0.031 0.000 2.586 76 H HA 0.385 4.941 4.556 0.000 0.000 0.273 76 H C 1.166 176.482 175.328 -0.020 0.000 0.997 76 H CA -0.026 56.017 56.048 -0.008 0.000 1.177 76 H CB 0.011 29.750 29.762 -0.038 0.000 1.471 76 H HN 0.317 nan 8.280 nan 0.000 0.538 77 S N 2.546 118.286 115.700 0.068 0.000 2.569 77 S HA 0.011 4.481 4.470 0.000 0.000 0.274 77 S C -0.959 173.611 174.600 -0.049 0.000 1.353 77 S CA -0.961 57.249 58.200 0.017 0.000 1.023 77 S CB 1.248 64.454 63.200 0.010 0.000 0.876 77 S HN 0.167 nan 8.310 nan 0.000 0.540 78 P HA 0.038 nan 4.420 nan 0.000 0.226 78 P C 1.427 178.406 177.300 -0.535 0.000 1.161 78 P CA 0.804 63.762 63.100 -0.237 0.000 0.804 78 P CB -0.345 31.275 31.700 -0.133 0.000 0.829 79 V N -2.298 117.398 119.914 -0.363 0.000 3.444 79 V HA -0.035 4.085 4.120 0.000 0.000 0.271 79 V C 1.893 177.771 176.094 -0.359 0.000 1.188 79 V CA 0.923 62.973 62.300 -0.417 0.000 1.168 79 V CB -1.431 30.369 31.823 -0.038 0.000 0.810 79 V HN -0.128 nan 8.190 nan 0.000 0.500 80 V N 0.079 119.824 119.914 -0.281 0.000 2.725 80 V HA 0.036 4.156 4.120 0.000 0.000 0.247 80 V C 1.542 177.489 176.094 -0.245 0.000 1.058 80 V CA 1.348 63.541 62.300 -0.178 0.000 1.080 80 V CB -0.714 31.065 31.823 -0.073 0.000 0.713 80 V HN 0.768 nan 8.190 nan 0.000 0.465 81 D N 0.057 120.255 120.400 -0.335 0.000 4.344 81 D HA -0.237 4.403 4.640 0.000 0.000 0.144 81 D C 0.731 176.943 176.300 -0.147 0.000 0.730 81 D CA 1.881 55.707 54.000 -0.290 0.000 1.156 81 D CB -1.140 39.460 40.800 -0.334 0.000 0.570 81 D HN 0.467 nan 8.370 nan 0.000 0.533 82 S N -0.379 115.255 115.700 -0.110 0.000 2.707 82 S HA 0.694 5.164 4.470 0.000 0.000 0.276 82 S C -0.103 174.430 174.600 -0.112 0.000 1.179 82 S CA -0.262 57.889 58.200 -0.083 0.000 0.992 82 S CB 1.891 65.062 63.200 -0.049 0.000 1.030 82 S HN 0.648 nan 8.310 nan 0.000 0.554 83 I N 1.485 121.981 120.570 -0.123 0.000 2.623 83 I HA 0.155 4.325 4.170 0.000 0.000 0.265 83 I C -0.653 175.332 176.117 -0.220 0.000 1.365 83 I CA 0.101 61.290 61.300 -0.186 0.000 1.203 83 I CB 0.466 38.342 38.000 -0.208 0.000 1.522 83 I HN 0.634 nan 8.210 nan 0.000 0.442 84 S N 4.718 120.303 115.700 -0.191 0.000 2.397 84 S HA 0.618 5.088 4.470 0.000 0.000 0.261 84 S C -0.213 174.237 174.600 -0.251 0.000 1.187 84 S CA -0.276 57.815 58.200 -0.180 0.000 1.023 84 S CB 1.682 64.813 63.200 -0.114 0.000 1.103 84 S HN 0.715 nan 8.310 nan 0.000 0.474 85 V N 1.427 121.227 119.914 -0.190 0.000 3.063 85 V HA 0.312 4.432 4.120 0.000 0.000 0.249 85 V C -0.166 175.855 176.094 -0.122 0.000 0.908 85 V CA -0.478 61.702 62.300 -0.200 0.000 0.966 85 V CB 0.940 32.619 31.823 -0.241 0.000 1.015 85 V HN 0.631 nan 8.190 nan 0.000 0.512 86 K N 2.798 123.141 120.400 -0.095 0.000 1.991 86 K HA 0.076 4.396 4.320 0.000 0.000 0.212 86 K C 1.182 177.751 176.600 -0.052 0.000 1.049 86 K CA 1.818 58.069 56.287 -0.061 0.000 0.932 86 K CB -0.041 32.434 32.500 -0.042 0.000 0.717 86 K HN 0.714 nan 8.250 nan 0.000 0.441 87 R N -0.503 119.967 120.500 -0.051 0.000 2.930 87 R HA 0.419 4.759 4.340 0.000 0.000 0.257 87 R C -1.020 175.254 176.300 -0.044 0.000 1.107 87 R CA -0.785 55.291 56.100 -0.039 0.000 0.999 87 R CB 1.359 31.644 30.300 -0.025 0.000 1.209 87 R HN -0.067 nan 8.270 nan 0.000 0.486 88 R N -0.179 120.302 120.500 -0.032 0.000 2.494 88 R HA 0.421 4.761 4.340 0.000 0.000 0.305 88 R C -0.616 175.676 176.300 -0.013 0.000 0.959 88 R CA -0.745 55.339 56.100 -0.027 0.000 0.864 88 R CB 2.158 32.443 30.300 -0.026 0.000 1.159 88 R HN 0.743 nan 8.270 nan 0.000 0.446 89 G N 0.311 109.106 108.800 -0.007 0.000 2.420 89 G HA2 0.548 4.508 3.960 0.000 0.000 0.331 89 G HA3 0.548 4.508 3.960 0.000 0.000 0.331 89 G C -0.909 173.999 174.900 0.013 0.000 1.168 89 G CA -0.554 44.549 45.100 0.005 0.000 0.936 89 G HN 0.589 nan 8.290 nan 0.000 0.479 90 A N 2.127 124.959 122.820 0.020 0.000 2.937 90 A HA 0.533 4.853 4.320 0.000 0.000 0.338 90 A C 0.895 178.503 177.584 0.039 0.000 1.273 90 A CA -0.477 51.575 52.037 0.024 0.000 0.937 90 A CB 0.275 19.286 19.000 0.018 0.000 1.133 90 A HN 0.583 nan 8.150 nan 0.000 0.491 91 V N 1.242 121.185 119.914 0.049 0.000 2.374 91 V HA 0.097 4.217 4.120 0.000 0.000 0.241 91 V C 1.416 177.551 176.094 0.069 0.000 1.034 91 V CA 0.967 63.316 62.300 0.081 0.000 1.037 91 V CB -0.877 31.002 31.823 0.094 0.000 0.682 91 V HN 1.004 nan 8.190 nan 0.000 0.463 92 R N 1.047 121.576 120.500 0.048 0.000 3.076 92 R HA -0.214 4.126 4.340 0.000 0.000 0.261 92 R C -0.544 175.778 176.300 0.037 0.000 0.930 92 R CA 0.818 56.938 56.100 0.033 0.000 0.649 92 R CB -1.042 29.270 30.300 0.019 0.000 1.350 92 R HN 0.573 nan 8.270 nan 0.000 0.453 93 K N 0.444 120.874 120.400 0.050 0.000 2.712 93 K HA 0.431 4.751 4.320 0.000 0.000 0.274 93 K C 0.067 176.699 176.600 0.055 0.000 1.025 93 K CA 0.099 56.421 56.287 0.058 0.000 0.904 93 K CB 0.558 33.117 32.500 0.098 0.000 1.392 93 K HN 0.162 nan 8.250 nan 0.000 0.392 94 A N 2.929 125.776 122.820 0.045 0.000 1.830 94 A HA 0.030 4.350 4.320 0.000 0.000 0.214 94 A C -0.055 177.530 177.584 0.001 0.000 1.218 94 A CA 1.248 53.302 52.037 0.029 0.000 0.628 94 A CB -0.426 18.596 19.000 0.038 0.000 0.860 94 A HN 0.506 nan 8.150 nan 0.000 0.454 95 K N -0.180 120.212 120.400 -0.012 0.000 2.159 95 K HA 0.477 4.797 4.320 0.000 0.000 0.266 95 K C -1.340 175.166 176.600 -0.157 0.000 0.975 95 K CA -0.574 55.609 56.287 -0.174 0.000 0.865 95 K CB 1.538 33.918 32.500 -0.200 0.000 1.087 95 K HN 0.162 nan 8.250 nan 0.000 0.446 96 L N 3.602 124.640 121.223 -0.308 0.000 3.029 96 L HA 0.206 4.546 4.340 0.000 0.000 0.231 96 L C 0.629 177.319 176.870 -0.301 0.000 1.327 96 L CA 0.220 54.921 54.840 -0.232 0.000 1.166 96 L CB -0.962 40.957 42.059 -0.234 0.000 1.532 96 L HN 0.613 nan 8.230 nan 0.000 0.473 97 Y N -1.595 118.720 120.300 0.025 0.000 2.516 97 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 97 Y C 1.908 177.814 175.900 0.011 0.000 1.131 97 Y CA 0.464 58.571 58.100 0.012 0.000 1.281 97 Y CB -0.238 38.253 38.460 0.053 0.000 1.013 97 Y HN 0.515 nan 8.280 nan 0.000 0.554 98 Y N -2.036 118.347 120.300 0.138 0.000 2.632 98 Y HA 0.046 4.596 4.550 -0.000 0.000 0.301 98 Y C 1.254 177.194 175.900 0.068 0.000 1.172 98 Y CA 0.416 58.571 58.100 0.092 0.000 1.328 98 Y CB -0.883 37.615 38.460 0.064 0.000 1.016 98 Y HN 0.092 nan 8.280 nan 0.000 0.529 99 L N 0.354 121.320 121.223 -0.428 0.000 2.446 99 L HA 0.107 4.447 4.340 0.000 0.000 0.219 99 L C 1.880 178.694 176.870 -0.094 0.000 1.116 99 L CA 0.263 54.910 54.840 -0.322 0.000 0.844 99 L CB -0.207 41.609 42.059 -0.405 0.000 0.970 99 L HN 0.187 nan 8.230 nan 0.000 0.457 100 R N 1.071 121.555 120.500 -0.027 0.000 2.357 100 R HA -0.058 4.282 4.340 0.000 0.000 0.202 100 R C -0.528 175.787 176.300 0.025 0.000 1.047 100 R CA 0.538 56.649 56.100 0.019 0.000 1.034 100 R CB -0.266 30.070 30.300 0.059 0.000 0.875 100 R HN 0.336 nan 8.270 nan 0.000 0.473 101 E N 0.021 120.238 120.200 0.029 0.000 2.502 101 E HA 0.323 4.673 4.350 0.000 0.000 0.261 101 E C -0.181 176.443 176.600 0.041 0.000 0.974 101 E CA -0.466 55.955 56.400 0.036 0.000 0.795 101 E CB 1.196 30.924 29.700 0.047 0.000 1.385 101 E HN -0.148 nan 8.360 nan 0.000 0.400 102 R N 0.576 121.093 120.500 0.028 0.000 5.328 102 R HA 0.479 4.819 4.340 0.000 0.000 0.106 102 R C -0.499 175.815 176.300 0.024 0.000 1.206 102 R CA 0.686 56.806 56.100 0.032 0.000 0.839 102 R CB -0.230 30.086 30.300 0.027 0.000 1.258 102 R HN 0.529 nan 8.270 nan 0.000 0.391 103 T N -0.072 114.491 114.554 0.015 0.000 0.541 103 T HA -0.064 4.286 4.350 0.000 0.000 0.774 103 T C 0.328 175.036 174.700 0.013 0.000 0.992 103 T CA 0.107 62.214 62.100 0.012 0.000 4.077 103 T CB -0.789 68.086 68.868 0.012 0.000 2.303 103 T HN 0.653 nan 8.240 nan 0.000 0.398 104 G N 0.791 109.597 108.800 0.009 0.000 2.349 104 G HA2 0.266 4.226 3.960 0.000 0.000 0.232 104 G HA3 0.266 4.226 3.960 0.000 0.000 0.232 104 G C 0.783 175.692 174.900 0.014 0.000 1.240 104 G CA 0.601 45.707 45.100 0.010 0.000 0.870 104 G HN 1.162 nan 8.290 nan 0.000 0.528 105 K N -0.484 119.925 120.400 0.016 0.000 3.584 105 K HA -0.267 4.053 4.320 0.000 0.000 0.300 105 K C 1.473 178.090 176.600 0.027 0.000 1.285 105 K CA 2.037 58.336 56.287 0.019 0.000 1.008 105 K CB -1.931 30.579 32.500 0.016 0.000 1.271 105 K HN 1.082 nan 8.250 nan 0.000 0.447 106 A N -0.548 122.290 122.820 0.032 0.000 2.026 106 A HA 0.573 4.893 4.320 0.000 0.000 0.198 106 A C 2.088 179.707 177.584 0.059 0.000 1.390 106 A CA 1.121 53.185 52.037 0.045 0.000 0.915 106 A CB -0.102 18.924 19.000 0.042 0.000 0.974 106 A HN 0.319 nan 8.150 nan 0.000 0.477 107 A N 0.523 123.367 122.820 0.040 0.000 1.824 107 A HA 0.120 4.440 4.320 0.000 0.000 0.215 107 A C 1.139 178.748 177.584 0.042 0.000 1.244 107 A CA 0.687 52.742 52.037 0.030 0.000 0.604 107 A CB -0.669 18.333 19.000 0.004 0.000 0.900 107 A HN 0.431 nan 8.150 nan 0.000 0.455 108 R N 0.109 120.626 120.500 0.028 0.000 2.267 108 R HA -0.187 4.153 4.340 0.000 0.000 0.198 108 R C 0.550 176.877 176.300 0.045 0.000 0.687 108 R CA 0.313 56.431 56.100 0.029 0.000 0.624 108 R CB -1.094 29.222 30.300 0.027 0.000 1.786 108 R HN 0.641 nan 8.270 nan 0.000 0.533 109 I N 1.052 121.647 120.570 0.041 0.000 2.070 109 I HA -0.212 3.958 4.170 0.000 0.000 0.224 109 I C 1.130 177.276 176.117 0.048 0.000 1.049 109 I CA 1.370 62.706 61.300 0.061 0.000 1.334 109 I CB -0.168 37.861 38.000 0.048 0.000 1.095 109 I HN 0.503 nan 8.210 nan 0.000 0.391 110 K N -0.614 119.806 120.400 0.032 0.000 2.756 110 K HA 0.310 4.630 4.320 0.000 0.000 0.286 110 K C -1.556 175.052 176.600 0.014 0.000 1.029 110 K CA -0.707 55.594 56.287 0.023 0.000 0.791 110 K CB 1.408 33.923 32.500 0.025 0.000 1.481 110 K HN 0.021 nan 8.250 nan 0.000 0.360 111 E N 1.370 121.575 120.200 0.009 0.000 2.402 111 E HA 0.291 4.641 4.350 0.000 0.000 0.244 111 E C -0.162 176.440 176.600 0.002 0.000 0.945 111 E CA -0.394 56.008 56.400 0.003 0.000 0.774 111 E CB 1.721 31.422 29.700 0.001 0.000 1.296 111 E HN 0.423 nan 8.360 nan 0.000 0.414 112 R N 2.737 123.238 120.500 0.002 0.000 2.213 112 R HA 0.187 4.527 4.340 0.000 0.000 0.198 112 R C -0.028 176.271 176.300 -0.001 0.000 1.047 112 R CA 0.647 56.748 56.100 0.002 0.000 0.951 112 R CB -0.130 30.171 30.300 0.002 0.000 0.730 112 R HN 0.627 nan 8.270 nan 0.000 0.493 113 L N 0.724 121.944 121.223 -0.005 0.000 1.216 113 L HA -0.210 4.130 4.340 0.000 0.000 0.393 113 L C -1.757 175.111 176.870 -0.004 0.000 1.003 113 L CA 0.027 54.863 54.840 -0.006 0.000 1.226 113 L CB -0.035 42.020 42.059 -0.006 0.000 0.676 113 L HN 0.725 nan 8.230 nan 0.000 0.362 114 N N 0.000 118.697 118.700 -0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667