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 2dyy_1_F DATA FIRST_RESID 2 DATA SEQUENCE KEVIFTENAP KPIGPYSQAI KAGNFLFIAG QIPIDPKTGE IVKGDIKDQT DATA SEQUENCE RQVLENIKAI LEAAGYSLND VIKVTVYLKX XXXXXXMNEV YAEYFGESKP DATA SEQUENCE ARVAVEVSRL PKDVLIEIEA IAYKE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.637 176.600 0.062 0.000 0.988 2 K CA 0.000 56.326 56.287 0.065 0.000 0.838 2 K CB 0.000 32.525 32.500 0.042 0.000 1.064 3 E N 2.701 122.947 120.200 0.078 0.000 2.234 3 E HA 0.206 4.556 4.350 0.000 0.000 0.266 3 E C -1.109 175.538 176.600 0.077 0.000 0.877 3 E CA -0.812 55.631 56.400 0.072 0.000 0.758 3 E CB 2.644 32.391 29.700 0.077 0.000 1.170 3 E HN 0.329 nan 8.360 nan 0.000 0.415 4 V N 3.832 123.788 119.914 0.070 0.000 2.465 4 V HA 0.316 4.436 4.120 0.000 0.000 0.279 4 V C -0.568 175.587 176.094 0.101 0.000 1.045 4 V CA -0.389 61.959 62.300 0.080 0.000 0.938 4 V CB 0.572 32.432 31.823 0.062 0.000 0.986 4 V HN 0.475 nan 8.190 nan 0.000 0.467 5 I N 7.665 128.303 120.570 0.114 0.000 2.525 5 I HA 0.592 4.762 4.170 0.000 0.000 0.301 5 I C -0.513 175.733 176.117 0.215 0.000 0.992 5 I CA -0.109 61.266 61.300 0.126 0.000 1.162 5 I CB 1.577 39.617 38.000 0.068 0.000 1.332 5 I HN 0.643 nan 8.210 nan 0.000 0.458 6 F N 3.642 123.607 119.950 0.026 0.000 2.619 6 F HA 0.737 5.264 4.527 0.000 0.000 0.308 6 F C -0.764 175.050 175.800 0.023 0.000 1.097 6 F CA -0.333 57.682 58.000 0.026 0.000 0.953 6 F CB 2.038 41.053 39.000 0.026 0.000 1.287 6 F HN 0.446 nan 8.300 nan 0.000 0.446 7 T N 3.204 117.139 114.554 -1.033 0.000 3.047 7 T HA 0.245 4.596 4.350 0.000 0.000 0.340 7 T C 0.070 174.253 174.700 -0.861 0.000 1.421 7 T CA -0.017 61.634 62.100 -0.748 0.000 1.090 7 T CB 1.231 69.915 68.868 -0.305 0.000 1.292 7 T HN 0.830 nan 8.240 nan 0.000 0.480 8 E N 2.696 122.560 120.200 -0.560 0.000 2.418 8 E HA -0.031 4.319 4.350 0.000 0.000 0.197 8 E C 1.173 177.665 176.600 -0.181 0.000 1.026 8 E CA 0.364 56.579 56.400 -0.309 0.000 0.862 8 E CB -0.017 29.605 29.700 -0.131 0.000 0.799 8 E HN 0.433 nan 8.360 nan 0.000 0.518 9 N N 0.931 119.523 118.700 -0.179 0.000 2.585 9 N HA -0.009 4.731 4.740 0.000 0.000 0.188 9 N C -0.121 175.338 175.510 -0.085 0.000 1.102 9 N CA 1.007 53.995 53.050 -0.104 0.000 0.920 9 N CB 0.353 38.786 38.487 -0.089 0.000 0.963 9 N HN 0.319 nan 8.380 nan 0.000 0.447 10 A N 0.152 122.906 122.820 -0.110 0.000 2.587 10 A HA 0.631 4.951 4.320 0.000 0.000 0.293 10 A C -2.681 174.887 177.584 -0.027 0.000 1.087 10 A CA -1.292 50.710 52.037 -0.059 0.000 0.692 10 A CB 1.287 20.257 19.000 -0.050 0.000 1.291 10 A HN -0.185 nan 8.150 nan 0.000 0.407 11 P HA 0.324 nan 4.420 nan 0.000 0.272 11 P C -0.839 176.516 177.300 0.092 0.000 1.248 11 P CA 0.250 63.377 63.100 0.044 0.000 0.799 11 P CB 0.321 32.040 31.700 0.031 0.000 0.997 12 K N 0.598 121.075 120.400 0.128 0.000 2.690 12 K HA 0.247 4.567 4.320 0.000 0.000 0.305 12 K C -2.847 173.845 176.600 0.152 0.000 1.200 12 K CA -1.491 54.908 56.287 0.187 0.000 1.071 12 K CB -0.183 32.529 32.500 0.354 0.000 1.366 12 K HN 0.167 nan 8.250 nan 0.000 0.513 13 P HA 0.035 nan 4.420 nan 0.000 0.261 13 P C 0.295 177.753 177.300 0.263 0.000 1.203 13 P CA -0.251 62.921 63.100 0.120 0.000 0.767 13 P CB 0.373 32.043 31.700 -0.050 0.000 0.785 14 I N 2.321 122.999 120.570 0.179 0.000 2.845 14 I HA 0.195 4.365 4.170 0.000 0.000 0.296 14 I C 0.822 177.037 176.117 0.164 0.000 1.216 14 I CA 1.700 63.082 61.300 0.136 0.000 1.438 14 I CB -0.279 37.770 38.000 0.081 0.000 1.342 14 I HN 0.827 nan 8.210 nan 0.000 0.577 15 G N 6.866 115.671 108.800 0.008 0.000 2.341 15 G HA2 -0.111 3.849 3.960 0.000 0.000 0.196 15 G HA3 -0.111 3.849 3.960 0.000 0.000 0.196 15 G C -2.637 172.040 174.900 -0.372 0.000 1.231 15 G CA -0.119 44.878 45.100 -0.171 0.000 1.155 15 G HN 0.618 nan 8.290 nan 0.000 0.529 16 P HA 0.436 nan 4.420 nan 0.000 0.211 16 P C -1.355 175.525 177.300 -0.700 0.000 1.833 16 P CA 0.107 62.849 63.100 -0.597 0.000 0.938 16 P CB -0.788 30.642 31.700 -0.451 0.000 1.808 17 Y N -1.469 118.827 120.300 -0.007 0.000 2.512 17 Y HA 0.507 5.057 4.550 0.000 0.000 0.348 17 Y C 0.565 176.477 175.900 0.019 0.000 0.990 17 Y CA -1.054 57.051 58.100 0.008 0.000 1.033 17 Y CB 1.986 40.456 38.460 0.016 0.000 1.259 17 Y HN -0.150 nan 8.280 nan 0.000 0.461 18 S N 0.697 116.511 115.700 0.191 0.000 2.568 18 S HA 0.226 4.696 4.470 0.000 0.000 0.302 18 S C 0.422 175.120 174.600 0.164 0.000 1.082 18 S CA -0.956 57.333 58.200 0.149 0.000 1.009 18 S CB 1.800 65.066 63.200 0.109 0.000 1.069 18 S HN 0.770 nan 8.310 nan 0.000 0.500 19 Q N 0.457 120.363 119.800 0.177 0.000 2.172 19 Q HA 0.218 4.558 4.340 0.000 0.000 0.200 19 Q C 0.401 176.466 176.000 0.108 0.000 0.964 19 Q CA 0.787 56.675 55.803 0.142 0.000 0.855 19 Q CB 0.076 28.903 28.738 0.148 0.000 0.918 19 Q HN 0.716 nan 8.270 nan 0.000 0.444 20 A N -0.039 122.848 122.820 0.112 0.000 2.583 20 A HA 0.559 4.879 4.320 0.000 0.000 0.292 20 A C -1.729 175.919 177.584 0.106 0.000 1.045 20 A CA -0.752 51.344 52.037 0.098 0.000 0.672 20 A CB 1.204 20.231 19.000 0.045 0.000 1.283 20 A HN 0.054 nan 8.150 nan 0.000 0.419 21 I N 1.000 121.651 120.570 0.135 0.000 2.608 21 I HA 0.468 4.638 4.170 0.000 0.000 0.295 21 I C -0.428 175.793 176.117 0.173 0.000 1.049 21 I CA -0.675 60.708 61.300 0.138 0.000 1.063 21 I CB 2.068 40.144 38.000 0.126 0.000 1.248 21 I HN 0.637 nan 8.210 nan 0.000 0.424 22 K N 4.606 125.092 120.400 0.143 0.000 2.293 22 K HA 0.686 5.006 4.320 0.000 0.000 0.267 22 K C -1.036 175.686 176.600 0.204 0.000 1.010 22 K CA -0.344 56.040 56.287 0.162 0.000 0.875 22 K CB 1.629 34.203 32.500 0.124 0.000 1.106 22 K HN 0.764 nan 8.250 nan 0.000 0.450 23 A N 3.548 126.547 122.820 0.299 0.000 2.483 23 A HA 0.606 4.926 4.320 0.000 0.000 0.308 23 A C 0.480 178.263 177.584 0.332 0.000 1.291 23 A CA 0.153 52.359 52.037 0.282 0.000 0.774 23 A CB 0.316 19.490 19.000 0.291 0.000 1.134 23 A HN 0.929 nan 8.150 nan 0.000 0.471 24 G N 2.654 111.594 108.800 0.234 0.000 2.523 24 G HA2 -0.343 3.617 3.960 0.000 0.000 0.271 24 G HA3 -0.343 3.617 3.960 0.000 0.000 0.271 24 G C 0.621 175.627 174.900 0.178 0.000 1.146 24 G CA 0.622 45.853 45.100 0.218 0.000 0.961 24 G HN 0.797 nan 8.290 nan 0.000 0.549 25 N N 0.021 118.800 118.700 0.131 0.000 2.336 25 N HA 0.327 5.067 4.740 0.000 0.000 0.189 25 N C 0.035 175.483 175.510 -0.103 0.000 1.113 25 N CA -0.145 52.832 53.050 -0.122 0.000 0.858 25 N CB 0.231 38.454 38.487 -0.440 0.000 0.970 25 N HN 0.246 nan 8.380 nan 0.000 0.471 26 F N 1.136 121.214 119.950 0.213 0.000 2.385 26 F HA 0.367 4.894 4.527 0.000 0.000 0.336 26 F C -0.018 175.793 175.800 0.019 0.000 1.100 26 F CA -0.937 57.139 58.000 0.127 0.000 1.116 26 F CB 1.009 40.063 39.000 0.089 0.000 1.166 26 F HN -0.139 nan 8.300 nan 0.000 0.511 27 L N 4.462 125.664 121.223 -0.036 0.000 2.319 27 L HA 0.544 4.884 4.340 0.000 0.000 0.281 27 L C -1.607 175.100 176.870 -0.272 0.000 1.005 27 L CA -0.350 54.364 54.840 -0.210 0.000 0.828 27 L CB 0.339 41.970 42.059 -0.714 0.000 1.227 27 L HN 0.358 nan 8.230 nan 0.000 0.415 28 F N 6.086 126.056 119.950 0.033 0.000 2.391 28 F HA 0.482 5.009 4.527 0.000 0.000 0.359 28 F C 0.253 176.064 175.800 0.019 0.000 1.122 28 F CA -0.289 57.736 58.000 0.042 0.000 1.120 28 F CB 0.943 39.972 39.000 0.048 0.000 1.142 28 F HN 0.280 nan 8.300 nan 0.000 0.483 29 I N 3.638 124.281 120.570 0.121 0.000 2.331 29 I HA 0.407 4.577 4.170 0.000 0.000 0.292 29 I C 0.573 176.761 176.117 0.118 0.000 0.998 29 I CA -0.729 60.625 61.300 0.090 0.000 1.267 29 I CB 1.212 39.238 38.000 0.043 0.000 1.386 29 I HN 0.687 nan 8.210 nan 0.000 0.476 30 A N 4.780 127.664 122.820 0.107 0.000 2.455 30 A HA 0.377 4.697 4.320 0.000 0.000 0.244 30 A C 0.772 178.405 177.584 0.081 0.000 1.099 30 A CA 0.070 52.163 52.037 0.094 0.000 0.786 30 A CB -0.095 18.954 19.000 0.081 0.000 1.051 30 A HN 0.865 nan 8.150 nan 0.000 0.508 31 G N 0.369 109.208 108.800 0.065 0.000 2.343 31 G HA2 0.453 4.413 3.960 0.000 0.000 0.254 31 G HA3 0.453 4.413 3.960 0.000 0.000 0.254 31 G C -0.218 174.710 174.900 0.046 0.000 1.277 31 G CA -0.229 44.915 45.100 0.073 0.000 0.909 31 G HN 0.593 nan 8.290 nan 0.000 0.502 32 Q N 0.995 120.831 119.800 0.059 0.000 2.271 32 Q HA 0.427 4.767 4.340 0.000 0.000 0.258 32 Q C 0.465 176.485 176.000 0.032 0.000 0.936 32 Q CA -0.422 55.403 55.803 0.037 0.000 0.909 32 Q CB 2.240 30.998 28.738 0.033 0.000 1.253 32 Q HN 0.720 nan 8.270 nan 0.000 0.440 33 I N -0.788 119.791 120.570 0.015 0.000 2.750 33 I HA 0.553 4.723 4.170 0.000 0.000 0.308 33 I C -2.053 174.068 176.117 0.007 0.000 1.016 33 I CA -2.890 58.416 61.300 0.011 0.000 1.098 33 I CB 2.117 40.116 38.000 -0.002 0.000 1.279 33 I HN 0.255 nan 8.210 nan 0.000 0.454 34 P HA 0.236 nan 4.420 nan 0.000 0.235 34 P C -0.463 176.839 177.300 0.004 0.000 1.720 34 P CA 0.512 63.614 63.100 0.004 0.000 1.003 34 P CB -0.363 31.341 31.700 0.007 0.000 1.968 35 I N 1.026 121.598 120.570 0.003 0.000 2.412 35 I HA 0.233 4.403 4.170 0.000 0.000 0.296 35 I C 0.537 176.656 176.117 0.005 0.000 0.987 35 I CA -0.801 60.503 61.300 0.005 0.000 1.180 35 I CB 1.700 39.705 38.000 0.008 0.000 1.340 35 I HN -0.073 nan 8.210 nan 0.000 0.455 36 D N 9.090 129.493 120.400 0.006 0.000 2.336 36 D HA 0.145 4.785 4.640 0.000 0.000 0.249 36 D C -1.427 174.877 176.300 0.007 0.000 1.213 36 D CA -2.309 51.694 54.000 0.005 0.000 0.870 36 D CB 1.367 42.171 40.800 0.006 0.000 1.076 36 D HN 0.222 nan 8.370 nan 0.000 0.483 37 P HA -0.240 nan 4.420 nan 0.000 0.218 37 P C 1.028 178.332 177.300 0.007 0.000 1.146 37 P CA 1.640 64.741 63.100 0.003 0.000 0.820 37 P CB 0.239 31.930 31.700 -0.014 0.000 0.778 38 K N 0.396 120.799 120.400 0.005 0.000 1.995 38 K HA -0.064 4.256 4.320 0.000 0.000 0.207 38 K C 2.267 178.875 176.600 0.012 0.000 1.041 38 K CA 2.210 58.502 56.287 0.008 0.000 0.942 38 K CB -2.154 30.349 32.500 0.005 0.000 0.731 38 K HN 0.400 nan 8.250 nan 0.000 0.439 39 T N -3.753 110.807 114.554 0.011 0.000 2.904 39 T HA 0.266 4.616 4.350 0.000 0.000 0.267 39 T C 1.890 176.600 174.700 0.016 0.000 1.059 39 T CA 1.711 63.819 62.100 0.013 0.000 1.137 39 T CB -0.213 68.661 68.868 0.010 0.000 0.879 39 T HN 1.624 nan 8.240 nan 0.000 0.467 40 G N 0.958 109.768 108.800 0.017 0.000 2.176 40 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 40 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 40 G C -0.135 174.775 174.900 0.016 0.000 0.979 40 G CA 0.170 45.282 45.100 0.020 0.000 0.641 40 G HN 0.650 nan 8.290 nan 0.000 0.530 41 E N -0.033 120.175 120.200 0.013 0.000 2.283 41 E HA 0.503 4.853 4.350 0.000 0.000 0.271 41 E C 0.625 177.230 176.600 0.009 0.000 1.031 41 E CA -0.826 55.580 56.400 0.010 0.000 0.868 41 E CB 1.202 30.908 29.700 0.009 0.000 1.094 41 E HN 0.340 nan 8.360 nan 0.000 0.401 42 I N 2.042 122.616 120.570 0.007 0.000 2.406 42 I HA -0.042 4.128 4.170 0.000 0.000 0.293 42 I C 0.124 176.245 176.117 0.007 0.000 1.101 42 I CA -0.451 60.853 61.300 0.006 0.000 1.334 42 I CB 0.492 38.495 38.000 0.005 0.000 1.421 42 I HN 0.093 nan 8.210 nan 0.000 0.513 43 V N 7.117 127.036 119.914 0.007 0.000 2.628 43 V HA -0.151 3.969 4.120 0.000 0.000 0.282 43 V C 1.134 177.233 176.094 0.009 0.000 0.968 43 V CA 0.392 62.697 62.300 0.008 0.000 1.171 43 V CB -1.048 30.780 31.823 0.008 0.000 0.899 43 V HN 0.825 nan 8.190 nan 0.000 0.462 44 K N 3.681 124.086 120.400 0.008 0.000 2.368 44 K HA 0.639 4.959 4.320 0.000 0.000 0.282 44 K C 0.644 177.250 176.600 0.010 0.000 1.035 44 K CA 0.336 56.628 56.287 0.008 0.000 0.973 44 K CB 1.016 33.520 32.500 0.007 0.000 0.957 44 K HN 1.446 nan 8.250 nan 0.000 0.474 45 G N 0.656 109.462 108.800 0.010 0.000 2.336 45 G HA2 0.359 4.319 3.960 0.000 0.000 0.286 45 G HA3 0.359 4.319 3.960 0.000 0.000 0.286 45 G C -1.362 173.545 174.900 0.012 0.000 1.269 45 G CA 0.086 45.193 45.100 0.012 0.000 0.873 45 G HN 0.888 nan 8.290 nan 0.000 0.494 46 D N -0.946 119.463 120.400 0.014 0.000 2.511 46 D HA 0.340 4.980 4.640 0.000 0.000 0.276 46 D C 1.570 177.880 176.300 0.018 0.000 1.220 46 D CA -0.569 53.440 54.000 0.015 0.000 1.077 46 D CB 1.291 42.101 40.800 0.015 0.000 1.126 46 D HN 0.336 nan 8.370 nan 0.000 0.583 47 I N 0.449 121.030 120.570 0.019 0.000 2.361 47 I HA -0.205 3.965 4.170 0.000 0.000 0.251 47 I C 2.616 178.750 176.117 0.028 0.000 1.133 47 I CA 2.449 63.762 61.300 0.022 0.000 1.413 47 I CB -0.887 37.125 38.000 0.020 0.000 1.073 47 I HN 0.586 nan 8.210 nan 0.000 0.424 48 K N -0.384 120.034 120.400 0.030 0.000 2.097 48 K HA -0.185 4.135 4.320 0.000 0.000 0.206 48 K C 1.778 178.401 176.600 0.038 0.000 1.049 48 K CA 2.158 58.468 56.287 0.039 0.000 0.933 48 K CB -1.365 31.158 32.500 0.038 0.000 0.717 48 K HN 0.526 nan 8.250 nan 0.000 0.442 49 D N -0.340 120.077 120.400 0.029 0.000 2.249 49 D HA -0.030 4.610 4.640 0.000 0.000 0.205 49 D C 2.139 178.450 176.300 0.019 0.000 0.962 49 D CA 0.553 54.568 54.000 0.026 0.000 0.860 49 D CB 0.329 41.142 40.800 0.021 0.000 0.955 49 D HN 0.547 nan 8.370 nan 0.000 0.505 50 Q N -0.344 119.467 119.800 0.018 0.000 2.187 50 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 50 Q C 1.768 177.774 176.000 0.010 0.000 0.957 50 Q CA 0.958 56.769 55.803 0.014 0.000 0.857 50 Q CB 0.095 28.843 28.738 0.016 0.000 0.929 50 Q HN 0.245 nan 8.270 nan 0.000 0.453 51 T N 1.079 115.644 114.554 0.019 0.000 2.746 51 T HA -0.168 4.182 4.350 0.000 0.000 0.267 51 T C 1.788 176.469 174.700 -0.032 0.000 1.039 51 T CA 1.323 63.435 62.100 0.020 0.000 1.142 51 T CB -0.145 68.755 68.868 0.054 0.000 0.866 51 T HN 0.223 nan 8.240 nan 0.000 0.444 52 R N 0.564 121.056 120.500 -0.014 0.000 2.096 52 R HA -0.117 4.223 4.340 0.000 0.000 0.235 52 R C 2.574 178.834 176.300 -0.068 0.000 1.127 52 R CA 1.392 57.474 56.100 -0.030 0.000 0.968 52 R CB -0.158 30.176 30.300 0.057 0.000 0.861 52 R HN 0.210 nan 8.270 nan 0.000 0.440 53 Q N -0.096 119.685 119.800 -0.032 0.000 2.079 53 Q HA -0.072 4.269 4.340 0.000 0.000 0.200 53 Q C 1.894 177.861 176.000 -0.055 0.000 0.974 53 Q CA 1.764 57.550 55.803 -0.029 0.000 0.840 53 Q CB -0.160 28.573 28.738 -0.008 0.000 0.898 53 Q HN 0.212 nan 8.270 nan 0.000 0.430 54 V N 0.479 120.361 119.914 -0.054 0.000 2.295 54 V HA -0.268 3.852 4.120 0.000 0.000 0.246 54 V C 2.316 178.344 176.094 -0.110 0.000 1.049 54 V CA 1.804 64.076 62.300 -0.047 0.000 1.024 54 V CB -0.592 31.226 31.823 -0.008 0.000 0.648 54 V HN 0.396 nan 8.190 nan 0.000 0.447 55 L N -0.454 120.628 121.223 -0.235 0.000 2.127 55 L HA -0.171 4.169 4.340 0.000 0.000 0.211 55 L C 2.733 179.346 176.870 -0.428 0.000 1.089 55 L CA 1.359 55.901 54.840 -0.497 0.000 0.757 55 L CB -0.577 40.816 42.059 -1.110 0.000 0.899 55 L HN 0.377 nan 8.230 nan 0.000 0.434 56 E N -0.008 120.042 120.200 -0.251 0.000 2.072 56 E HA -0.144 4.206 4.350 0.000 0.000 0.190 56 E C 1.925 178.497 176.600 -0.047 0.000 0.982 56 E CA 0.826 57.186 56.400 -0.067 0.000 0.803 56 E CB -0.292 29.406 29.700 -0.004 0.000 0.755 56 E HN 0.517 nan 8.360 nan 0.000 0.453 57 N N 1.003 119.671 118.700 -0.053 0.000 2.166 57 N HA -0.096 4.644 4.740 0.000 0.000 0.186 57 N C 2.101 177.595 175.510 -0.027 0.000 1.019 57 N CA 0.700 53.731 53.050 -0.032 0.000 0.856 57 N CB -0.233 38.241 38.487 -0.021 0.000 0.993 57 N HN 0.227 nan 8.380 nan 0.000 0.426 58 I N 1.174 121.722 120.570 -0.038 0.000 2.179 58 I HA -0.241 3.929 4.170 0.000 0.000 0.242 58 I C 2.469 178.581 176.117 -0.008 0.000 1.088 58 I CA 1.042 62.335 61.300 -0.012 0.000 1.357 58 I CB -0.176 37.824 38.000 0.001 0.000 1.051 58 I HN 0.102 nan 8.210 nan 0.000 0.409 59 K N 1.343 121.730 120.400 -0.023 0.000 2.057 59 K HA -0.186 4.134 4.320 0.000 0.000 0.207 59 K C 2.200 178.804 176.600 0.007 0.000 1.049 59 K CA 1.501 57.793 56.287 0.009 0.000 0.931 59 K CB -0.116 32.412 32.500 0.046 0.000 0.714 59 K HN 0.291 nan 8.250 nan 0.000 0.440 60 A N 1.092 123.908 122.820 -0.007 0.000 1.933 60 A HA -0.127 4.193 4.320 0.000 0.000 0.218 60 A C 2.046 179.614 177.584 -0.026 0.000 1.175 60 A CA 1.448 53.473 52.037 -0.020 0.000 0.628 60 A CB -0.515 18.465 19.000 -0.034 0.000 0.814 60 A HN 0.348 nan 8.150 nan 0.000 0.444 61 I N -0.701 119.855 120.570 -0.024 0.000 2.286 61 I HA -0.212 3.958 4.170 0.000 0.000 0.245 61 I C 2.383 178.485 176.117 -0.025 0.000 1.104 61 I CA 0.866 62.150 61.300 -0.027 0.000 1.397 61 I CB -0.360 37.630 38.000 -0.016 0.000 1.072 61 I HN 0.271 nan 8.210 nan 0.000 0.417 62 L N 0.584 121.800 121.223 -0.012 0.000 2.012 62 L HA -0.256 4.084 4.340 0.000 0.000 0.210 62 L C 2.581 179.491 176.870 0.067 0.000 1.073 62 L CA 1.682 56.528 54.840 0.010 0.000 0.748 62 L CB -0.547 41.548 42.059 0.061 0.000 0.891 62 L HN 0.254 nan 8.230 nan 0.000 0.431 63 E N -0.238 119.990 120.200 0.046 0.000 2.058 63 E HA -0.265 4.085 4.350 0.000 0.000 0.194 63 E C 2.266 178.889 176.600 0.039 0.000 0.997 63 E CA 1.229 57.655 56.400 0.044 0.000 0.801 63 E CB -0.249 29.462 29.700 0.017 0.000 0.746 63 E HN 0.522 nan 8.360 nan 0.000 0.450 64 A N 1.158 123.985 122.820 0.011 0.000 1.986 64 A HA -0.151 4.169 4.320 0.000 0.000 0.220 64 A C 2.249 179.857 177.584 0.039 0.000 1.171 64 A CA 1.775 53.814 52.037 0.004 0.000 0.640 64 A CB -0.464 18.517 19.000 -0.033 0.000 0.811 64 A HN 0.295 nan 8.150 nan 0.000 0.451 65 A N -2.301 120.553 122.820 0.056 0.000 2.218 65 A HA 0.429 4.749 4.320 0.000 0.000 0.209 65 A C 1.744 179.494 177.584 0.276 0.000 1.168 65 A CA 1.153 53.254 52.037 0.106 0.000 0.804 65 A CB -0.695 18.271 19.000 -0.056 0.000 0.834 65 A HN 1.901 nan 8.150 nan 0.000 0.482 66 G N -2.285 106.645 108.800 0.217 0.000 2.141 66 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 66 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 66 G C 0.003 175.002 174.900 0.166 0.000 0.984 66 G CA 0.367 45.563 45.100 0.160 0.000 0.660 66 G HN 0.507 nan 8.290 nan 0.000 0.525 67 Y N 0.547 120.834 120.300 -0.021 0.000 2.618 67 Y HA 0.687 5.237 4.550 0.000 0.000 0.326 67 Y C 1.023 176.916 175.900 -0.012 0.000 1.168 67 Y CA -0.319 57.767 58.100 -0.024 0.000 1.269 67 Y CB 1.892 40.341 38.460 -0.018 0.000 1.388 67 Y HN 0.451 nan 8.280 nan 0.000 0.528 68 S N -0.952 114.846 115.700 0.165 0.000 2.704 68 S HA 0.387 4.857 4.470 0.000 0.000 0.296 68 S C 0.127 174.794 174.600 0.112 0.000 1.138 68 S CA -0.875 57.381 58.200 0.094 0.000 0.875 68 S CB 0.962 64.185 63.200 0.038 0.000 1.151 68 S HN 0.689 nan 8.310 nan 0.000 0.500 69 L N 1.353 122.621 121.223 0.075 0.000 2.127 69 L HA -0.142 4.198 4.340 0.000 0.000 0.211 69 L C 2.195 179.166 176.870 0.167 0.000 1.089 69 L CA 1.848 56.744 54.840 0.093 0.000 0.757 69 L CB -0.762 41.286 42.059 -0.019 0.000 0.899 69 L HN 0.877 nan 8.230 nan 0.000 0.434 70 N N -2.221 116.547 118.700 0.113 0.000 2.383 70 N HA -0.097 4.643 4.740 0.000 0.000 0.192 70 N C 0.504 176.079 175.510 0.109 0.000 1.141 70 N CA 0.080 53.200 53.050 0.118 0.000 0.851 70 N CB 0.060 38.590 38.487 0.071 0.000 0.976 70 N HN 0.215 nan 8.380 nan 0.000 0.465 71 D N 0.678 121.154 120.400 0.127 0.000 2.354 71 D HA 0.069 4.709 4.640 0.000 0.000 0.209 71 D C 0.135 176.539 176.300 0.173 0.000 1.015 71 D CA 0.114 54.194 54.000 0.133 0.000 0.867 71 D CB 0.510 41.403 40.800 0.155 0.000 0.933 71 D HN 0.045 nan 8.370 nan 0.000 0.520 72 V N 2.777 122.795 119.914 0.173 0.000 2.521 72 V HA 0.025 4.145 4.120 0.000 0.000 0.286 72 V C 1.724 177.857 176.094 0.066 0.000 1.034 72 V CA 0.175 62.554 62.300 0.132 0.000 1.045 72 V CB 0.931 32.868 31.823 0.190 0.000 0.974 72 V HN 0.129 nan 8.190 nan 0.000 0.480 73 I N 1.516 122.117 120.570 0.051 0.000 4.139 73 I HA 0.462 4.632 4.170 0.000 0.000 0.320 73 I C 0.692 176.801 176.117 -0.013 0.000 1.290 73 I CA 0.266 61.585 61.300 0.032 0.000 1.253 73 I CB 0.371 38.419 38.000 0.080 0.000 1.122 73 I HN 0.508 nan 8.210 nan 0.000 0.421 74 K N 1.604 121.987 120.400 -0.028 0.000 2.525 74 K HA 0.681 5.001 4.320 0.000 0.000 0.254 74 K C -1.877 174.683 176.600 -0.067 0.000 0.934 74 K CA -0.541 55.718 56.287 -0.047 0.000 0.802 74 K CB 3.394 35.885 32.500 -0.015 0.000 1.295 74 K HN -0.008 nan 8.250 nan 0.000 0.433 75 V N 2.052 121.913 119.914 -0.088 0.000 2.841 75 V HA 0.490 4.610 4.120 0.000 0.000 0.310 75 V C -0.952 175.087 176.094 -0.093 0.000 1.090 75 V CA -0.712 61.544 62.300 -0.074 0.000 0.930 75 V CB 2.329 34.099 31.823 -0.089 0.000 1.014 75 V HN 0.882 nan 8.190 nan 0.000 0.425 76 T N 3.215 117.702 114.554 -0.110 0.000 2.840 76 T HA 0.562 4.912 4.350 0.000 0.000 0.287 76 T C -0.597 173.880 174.700 -0.372 0.000 0.991 76 T CA -0.401 61.538 62.100 -0.268 0.000 0.964 76 T CB 1.536 70.228 68.868 -0.293 0.000 0.954 76 T HN 0.358 nan 8.240 nan 0.000 0.438 77 V N 4.296 123.963 119.914 -0.413 0.000 2.394 77 V HA 0.432 4.552 4.120 0.000 0.000 0.282 77 V C -1.061 174.778 176.094 -0.425 0.000 1.031 77 V CA -0.873 61.236 62.300 -0.318 0.000 0.881 77 V CB 0.586 32.265 31.823 -0.240 0.000 0.982 77 V HN 0.827 nan 8.190 nan 0.000 0.451 78 Y N 5.137 125.426 120.300 -0.019 0.000 2.334 78 Y HA 0.640 5.190 4.550 0.000 0.000 0.336 78 Y C 0.073 175.962 175.900 -0.018 0.000 0.960 78 Y CA -0.491 57.598 58.100 -0.019 0.000 1.164 78 Y CB 1.362 39.815 38.460 -0.012 0.000 1.155 78 Y HN 0.435 nan 8.280 nan 0.000 0.478 79 L N 3.400 124.686 121.223 0.104 0.000 2.334 79 L HA 0.579 4.919 4.340 0.000 0.000 0.270 79 L C -0.150 176.753 176.870 0.055 0.000 1.018 79 L CA -1.061 53.814 54.840 0.057 0.000 0.811 79 L CB 2.208 44.276 42.059 0.015 0.000 1.271 79 L HN 0.545 nan 8.230 nan 0.000 0.443 89 N N 0.153 118.868 118.700 0.025 0.000 6.352 89 N HA -0.230 4.510 4.740 0.000 0.000 0.401 89 N C 0.543 176.155 175.510 0.169 0.000 0.961 89 N CA 1.766 54.877 53.050 0.101 0.000 1.984 89 N CB -0.592 37.914 38.487 0.031 0.000 0.720 89 N HN 1.353 nan 8.380 nan 0.000 0.534 90 E N -0.980 119.307 120.200 0.145 0.000 4.109 90 E HA -0.414 3.936 4.350 0.000 0.000 0.206 90 E C 1.304 177.997 176.600 0.155 0.000 1.281 90 E CA 3.381 59.854 56.400 0.123 0.000 2.179 90 E CB -1.278 28.472 29.700 0.084 0.000 1.884 90 E HN 0.403 nan 8.360 nan 0.000 0.280 91 V N 0.179 120.190 119.914 0.162 0.000 2.332 91 V HA -0.270 3.850 4.120 0.000 0.000 0.248 91 V C 2.033 178.285 176.094 0.263 0.000 1.055 91 V CA 2.551 64.964 62.300 0.189 0.000 1.038 91 V CB -0.877 31.042 31.823 0.160 0.000 0.651 91 V HN 0.470 nan 8.190 nan 0.000 0.450 92 Y N 1.525 121.912 120.300 0.145 0.000 2.114 92 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 92 Y C 2.480 178.532 175.900 0.252 0.000 1.165 92 Y CA 1.714 59.939 58.100 0.208 0.000 1.148 92 Y CB -0.606 37.959 38.460 0.176 0.000 0.972 92 Y HN 0.164 nan 8.280 nan 0.000 0.504 93 A N -0.107 122.893 122.820 0.301 0.000 2.024 93 A HA -0.217 4.103 4.320 0.000 0.000 0.220 93 A C 2.029 179.664 177.584 0.085 0.000 1.164 93 A CA 1.880 54.032 52.037 0.191 0.000 0.643 93 A CB -0.648 18.447 19.000 0.158 0.000 0.806 93 A HN 0.675 nan 8.150 nan 0.000 0.451 94 E N -1.463 118.780 120.200 0.072 0.000 2.047 94 E HA -0.183 4.167 4.350 0.000 0.000 0.191 94 E C 1.681 178.160 176.600 -0.202 0.000 0.987 94 E CA 1.526 57.895 56.400 -0.053 0.000 0.799 94 E CB -0.270 29.395 29.700 -0.059 0.000 0.752 94 E HN 0.823 nan 8.360 nan 0.000 0.449 95 Y N -0.864 119.248 120.300 -0.314 0.000 2.365 95 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 95 Y C 0.723 176.232 175.900 -0.652 0.000 1.119 95 Y CA 0.426 58.195 58.100 -0.552 0.000 1.203 95 Y CB 0.255 38.212 38.460 -0.839 0.000 1.026 95 Y HN -0.074 nan 8.280 nan 0.000 0.549 96 F N 0.006 119.909 119.950 -0.078 0.000 2.387 96 F HA 0.463 4.990 4.527 0.000 0.000 0.332 96 F C 1.018 176.784 175.800 -0.056 0.000 1.174 96 F CA -0.985 56.944 58.000 -0.119 0.000 1.257 96 F CB 0.387 39.213 39.000 -0.290 0.000 1.569 96 F HN -0.060 nan 8.300 nan 0.000 0.554 97 G N 0.061 108.906 108.800 0.075 0.000 2.808 97 G HA2 0.096 4.056 3.960 0.000 0.000 0.210 97 G HA3 0.096 4.056 3.960 0.000 0.000 0.210 97 G C 1.433 176.366 174.900 0.055 0.000 1.177 97 G CA 0.688 45.819 45.100 0.052 0.000 0.853 97 G HN 0.398 nan 8.290 nan 0.000 0.625 98 E N -0.067 120.155 120.200 0.037 0.000 2.338 98 E HA 0.229 4.579 4.350 0.000 0.000 0.197 98 E C 1.312 177.949 176.600 0.060 0.000 1.007 98 E CA 0.983 57.404 56.400 0.035 0.000 0.849 98 E CB -0.187 29.523 29.700 0.017 0.000 0.774 98 E HN 0.386 nan 8.360 nan 0.000 0.506 99 S N 0.144 115.907 115.700 0.103 0.000 2.473 99 S HA 0.527 4.997 4.470 0.000 0.000 0.307 99 S C -1.006 173.672 174.600 0.129 0.000 1.094 99 S CA -0.777 57.501 58.200 0.130 0.000 1.070 99 S CB 0.778 64.105 63.200 0.212 0.000 1.019 99 S HN 0.140 nan 8.310 nan 0.000 0.480 100 K N 4.806 125.246 120.400 0.067 0.000 2.624 100 K HA 0.364 4.684 4.320 0.000 0.000 0.200 100 K C -2.761 173.833 176.600 -0.011 0.000 1.036 100 K CA -1.510 54.801 56.287 0.041 0.000 1.029 100 K CB 0.997 33.523 32.500 0.044 0.000 1.317 100 K HN 0.462 nan 8.250 nan 0.000 0.555 101 P HA 0.170 nan 4.420 nan 0.000 0.274 101 P C -0.461 176.793 177.300 -0.077 0.000 1.246 101 P CA -0.551 62.479 63.100 -0.118 0.000 0.795 101 P CB 0.625 32.156 31.700 -0.282 0.000 1.006 102 A N 1.656 124.441 122.820 -0.059 0.000 2.462 102 A HA 0.381 4.701 4.320 0.000 0.000 0.243 102 A C 0.401 177.945 177.584 -0.066 0.000 1.076 102 A CA 0.245 52.254 52.037 -0.046 0.000 0.773 102 A CB -0.361 18.619 19.000 -0.034 0.000 1.010 102 A HN 0.586 nan 8.150 nan 0.000 0.493 103 R N 1.161 121.622 120.500 -0.065 0.000 2.750 103 R HA 0.671 5.011 4.340 0.000 0.000 0.281 103 R C -1.969 174.266 176.300 -0.109 0.000 0.972 103 R CA -0.315 55.727 56.100 -0.096 0.000 0.912 103 R CB 1.826 32.061 30.300 -0.108 0.000 1.187 103 R HN 0.508 nan 8.270 nan 0.000 0.464 104 V N 2.643 122.470 119.914 -0.145 0.000 2.623 104 V HA 0.823 4.943 4.120 0.000 0.000 0.304 104 V C -1.043 174.922 176.094 -0.215 0.000 1.054 104 V CA -0.509 61.701 62.300 -0.151 0.000 0.882 104 V CB 1.733 33.473 31.823 -0.138 0.000 1.002 104 V HN 0.952 nan 8.190 nan 0.000 0.424 105 A N 4.699 127.409 122.820 -0.184 0.000 2.353 105 A HA 0.948 5.268 4.320 0.000 0.000 0.299 105 A C -0.811 176.695 177.584 -0.131 0.000 1.089 105 A CA -0.547 51.373 52.037 -0.194 0.000 0.736 105 A CB 1.768 20.657 19.000 -0.185 0.000 1.195 105 A HN 1.586 nan 8.150 nan 0.000 0.447 106 V N -0.572 119.270 119.914 -0.119 0.000 3.007 106 V HA 0.741 4.861 4.120 0.000 0.000 0.311 106 V C -0.741 175.361 176.094 0.014 0.000 1.120 106 V CA -0.925 61.354 62.300 -0.034 0.000 0.980 106 V CB 2.054 33.881 31.823 0.008 0.000 1.033 106 V HN 0.759 nan 8.190 nan 0.000 0.429 107 E N 2.025 122.240 120.200 0.025 0.000 2.197 107 E HA 0.592 4.942 4.350 0.000 0.000 0.281 107 E C -0.333 176.301 176.600 0.056 0.000 0.995 107 E CA -0.315 56.107 56.400 0.037 0.000 0.808 107 E CB 2.275 31.985 29.700 0.016 0.000 1.093 107 E HN 0.944 nan 8.360 nan 0.000 0.394 108 V N -0.302 119.653 119.914 0.068 0.000 3.204 108 V HA 0.406 4.526 4.120 0.000 0.000 0.316 108 V C 0.954 177.061 176.094 0.022 0.000 1.160 108 V CA -0.652 61.677 62.300 0.049 0.000 1.044 108 V CB 1.603 33.456 31.823 0.051 0.000 1.136 108 V HN 0.571 nan 8.190 nan 0.000 0.455 109 S N -0.078 115.626 115.700 0.006 0.000 2.395 109 S HA 0.189 4.659 4.470 0.000 0.000 0.225 109 S C 0.752 175.349 174.600 -0.004 0.000 1.027 109 S CA 1.167 59.367 58.200 0.000 0.000 0.965 109 S CB -0.269 62.928 63.200 -0.005 0.000 0.812 109 S HN 0.823 nan 8.310 nan 0.000 0.482 110 R N -0.516 119.977 120.500 -0.012 0.000 2.687 110 R HA 0.465 4.805 4.340 0.000 0.000 0.265 110 R C -2.253 174.028 176.300 -0.031 0.000 1.048 110 R CA -0.475 55.616 56.100 -0.016 0.000 0.884 110 R CB 0.580 30.869 30.300 -0.018 0.000 1.258 110 R HN 0.127 nan 8.270 nan 0.000 0.469 111 L N 2.491 123.697 121.223 -0.028 0.000 2.303 111 L HA 0.644 4.984 4.340 0.000 0.000 0.266 111 L C -2.161 174.684 176.870 -0.043 0.000 1.011 111 L CA -2.631 52.182 54.840 -0.044 0.000 0.818 111 L CB 2.182 44.228 42.059 -0.022 0.000 1.326 111 L HN 0.548 nan 8.230 nan 0.000 0.435 112 P HA -0.027 nan 4.420 nan 0.000 0.264 112 P C -0.618 176.661 177.300 -0.035 0.000 1.179 112 P CA 0.225 63.293 63.100 -0.054 0.000 0.763 112 P CB 0.208 31.863 31.700 -0.075 0.000 0.806 113 K N 1.230 121.612 120.400 -0.029 0.000 3.088 113 K HA -0.283 4.037 4.320 0.000 0.000 0.273 113 K C 0.006 176.599 176.600 -0.012 0.000 1.111 113 K CA 0.868 57.145 56.287 -0.018 0.000 0.803 113 K CB -1.708 30.782 32.500 -0.016 0.000 1.226 113 K HN 0.696 nan 8.250 nan 0.000 0.485 114 D N 0.212 120.603 120.400 -0.014 0.000 3.003 114 D HA -0.185 4.455 4.640 0.000 0.000 0.223 114 D C -0.834 175.463 176.300 -0.004 0.000 1.204 114 D CA 1.088 55.083 54.000 -0.009 0.000 0.828 114 D CB -0.325 40.471 40.800 -0.006 0.000 0.918 114 D HN 0.101 nan 8.370 nan 0.000 0.401 115 V N 3.289 123.201 119.914 -0.004 0.000 2.881 115 V HA 0.290 4.410 4.120 0.000 0.000 0.316 115 V C 1.493 177.593 176.094 0.010 0.000 1.070 115 V CA -0.734 61.567 62.300 0.003 0.000 0.976 115 V CB 2.055 33.880 31.823 0.002 0.000 1.038 115 V HN 0.328 nan 8.190 nan 0.000 0.446 116 L N 3.506 124.738 121.223 0.014 0.000 2.492 116 L HA 0.375 4.715 4.340 0.000 0.000 0.223 116 L C 0.387 177.275 176.870 0.030 0.000 1.132 116 L CA 1.049 55.900 54.840 0.019 0.000 0.850 116 L CB 0.159 42.228 42.059 0.017 0.000 0.966 116 L HN 0.457 nan 8.230 nan 0.000 0.454 117 I N -0.803 119.788 120.570 0.036 0.000 2.771 117 I HA 0.210 4.380 4.170 0.000 0.000 0.291 117 I C -1.762 174.396 176.117 0.069 0.000 1.527 117 I CA -0.475 60.859 61.300 0.056 0.000 1.024 117 I CB 2.412 40.439 38.000 0.045 0.000 1.388 117 I HN -0.099 nan 8.210 nan 0.000 0.447 118 E N 7.465 127.737 120.200 0.121 0.000 2.292 118 E HA 0.659 5.009 4.350 0.000 0.000 0.272 118 E C -1.959 174.767 176.600 0.209 0.000 0.881 118 E CA -0.650 55.836 56.400 0.143 0.000 0.754 118 E CB 2.358 32.134 29.700 0.126 0.000 1.201 118 E HN 0.575 nan 8.360 nan 0.000 0.425 119 I N 3.276 123.941 120.570 0.159 0.000 2.619 119 I HA 0.280 4.450 4.170 0.000 0.000 0.292 119 I C -0.735 175.468 176.117 0.143 0.000 1.100 119 I CA -0.765 60.619 61.300 0.140 0.000 1.043 119 I CB 2.143 40.215 38.000 0.121 0.000 1.239 119 I HN 0.567 nan 8.210 nan 0.000 0.420 120 E N 5.478 125.761 120.200 0.139 0.000 2.244 120 E HA 0.903 5.253 4.350 0.000 0.000 0.266 120 E C -1.295 175.358 176.600 0.089 0.000 0.914 120 E CA -0.946 55.535 56.400 0.134 0.000 0.794 120 E CB 2.728 32.542 29.700 0.190 0.000 1.210 120 E HN 0.612 nan 8.360 nan 0.000 0.414 121 A N 2.423 125.291 122.820 0.081 0.000 2.569 121 A HA 0.770 5.090 4.320 0.000 0.000 0.290 121 A C -1.218 176.369 177.584 0.006 0.000 1.136 121 A CA -0.886 51.178 52.037 0.044 0.000 0.710 121 A CB 1.282 20.323 19.000 0.068 0.000 1.303 121 A HN 0.620 nan 8.150 nan 0.000 0.413 122 I N -0.075 120.473 120.570 -0.038 0.000 2.686 122 I HA 0.666 4.836 4.170 0.000 0.000 0.295 122 I C 0.008 176.099 176.117 -0.043 0.000 1.114 122 I CA -0.586 60.628 61.300 -0.143 0.000 1.038 122 I CB 2.265 40.159 38.000 -0.177 0.000 1.238 122 I HN 0.884 nan 8.210 nan 0.000 0.420 123 A N 4.547 127.346 122.820 -0.036 0.000 2.498 123 A HA 0.792 5.112 4.320 0.000 0.000 0.298 123 A C -2.126 175.593 177.584 0.224 0.000 1.075 123 A CA -0.437 51.672 52.037 0.119 0.000 0.714 123 A CB 1.857 20.936 19.000 0.132 0.000 1.299 123 A HN 0.631 nan 8.150 nan 0.000 0.407 124 Y N 0.755 121.084 120.300 0.048 0.000 2.462 124 Y HA 0.698 5.248 4.550 0.000 0.000 0.346 124 Y C -0.477 175.338 175.900 -0.141 0.000 0.976 124 Y CA -0.698 57.283 58.100 -0.198 0.000 1.044 124 Y CB 1.837 40.081 38.460 -0.361 0.000 1.230 124 Y HN 0.700 nan 8.280 nan 0.000 0.455 125 K N 4.166 124.000 120.400 -0.943 0.000 2.565 125 K HA 0.321 4.641 4.320 0.000 0.000 0.249 125 K C -0.934 175.084 176.600 -0.970 0.000 0.958 125 K CA -0.616 55.151 56.287 -0.867 0.000 0.806 125 K CB 1.317 33.156 32.500 -1.102 0.000 1.194 125 K HN 0.751 nan 8.250 nan 0.000 0.434 126 E N 0.000 119.786 120.200 -0.690 0.000 2.725 126 E HA 0.000 4.350 4.350 0.000 0.000 0.291 126 E CA 0.000 56.134 56.400 -0.444 0.000 0.976 126 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440