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 2jjt_1_D DATA FIRST_RESID 2 DATA SEQUENCE LLFNKTKSVE FTFGNDTVVI PcFVTNMEAQ NTTEVYVKWK FKGRDIYTFD DATA SEQUENCE GALNKSTVPT DFSSAKIEVS QLLKGDASLK MDKSDAVSHT GNYTcEVTEL DATA SEQUENCE TREGETIIEL KYRV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.827 176.870 -0.071 0.000 1.165 2 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 2 L CB 0.000 41.975 42.059 -0.140 0.000 0.961 3 L N 2.021 123.145 121.223 -0.165 0.000 2.334 3 L HA 0.655 5.041 4.340 0.077 0.000 0.272 3 L C -1.021 175.716 176.870 -0.222 0.000 1.020 3 L CA -0.454 54.365 54.840 -0.035 0.000 0.812 3 L CB 1.696 43.759 42.059 0.007 0.000 1.264 3 L HN 0.286 nan 8.230 nan 0.000 0.439 4 F N 0.046 120.018 119.950 0.036 0.000 2.561 4 F HA 0.336 4.910 4.527 0.078 0.000 0.321 4 F C 0.253 176.096 175.800 0.071 0.000 1.065 4 F CA -0.795 57.241 58.000 0.059 0.000 0.934 4 F CB 1.589 40.617 39.000 0.047 0.000 1.215 4 F HN 0.372 nan 8.300 nan 0.000 0.471 5 N N 2.734 121.599 118.700 0.275 0.000 2.558 5 N HA 0.151 4.937 4.740 0.077 0.000 0.233 5 N C -1.199 174.446 175.510 0.226 0.000 1.038 5 N CA -0.341 52.822 53.050 0.189 0.000 0.934 5 N CB 0.237 38.793 38.487 0.115 0.000 1.175 5 N HN 0.470 nan 8.380 nan 0.000 0.512 6 K N 1.937 122.442 120.400 0.175 0.000 2.143 6 K HA 0.344 4.711 4.320 0.077 0.000 0.272 6 K C -0.484 176.191 176.600 0.125 0.000 1.001 6 K CA -0.440 55.940 56.287 0.156 0.000 0.915 6 K CB 1.013 33.579 32.500 0.110 0.000 1.047 6 K HN 0.402 nan 8.250 nan 0.000 0.458 7 T N 2.107 116.743 114.554 0.136 0.000 2.786 7 T HA 0.179 4.575 4.350 0.077 0.000 0.283 7 T C 0.867 175.632 174.700 0.108 0.000 0.992 7 T CA -0.838 61.333 62.100 0.119 0.000 0.954 7 T CB 1.969 70.922 68.868 0.143 0.000 0.934 7 T HN 0.533 nan 8.240 nan 0.000 0.440 8 K N 2.204 122.658 120.400 0.089 0.000 2.057 8 K HA -0.007 4.359 4.320 0.077 0.000 0.206 8 K C 0.538 177.201 176.600 0.105 0.000 1.050 8 K CA 0.808 57.146 56.287 0.085 0.000 0.935 8 K CB 0.190 32.731 32.500 0.069 0.000 0.715 8 K HN 0.764 nan 8.250 nan 0.000 0.439 9 S N -0.799 114.966 115.700 0.107 0.000 2.537 9 S HA 0.442 4.958 4.470 0.077 0.000 0.271 9 S C -0.759 173.910 174.600 0.116 0.000 1.148 9 S CA -0.974 57.300 58.200 0.123 0.000 0.868 9 S CB 1.727 64.995 63.200 0.114 0.000 1.115 9 S HN 0.036 nan 8.310 nan 0.000 0.461 10 V N -1.087 118.906 119.914 0.131 0.000 2.864 10 V HA 0.818 4.985 4.120 0.077 0.000 0.314 10 V C -0.634 175.560 176.094 0.166 0.000 1.073 10 V CA -0.760 61.614 62.300 0.124 0.000 0.956 10 V CB 1.559 33.442 31.823 0.101 0.000 1.023 10 V HN 1.027 nan 8.190 nan 0.000 0.435 11 E N 2.151 122.443 120.200 0.153 0.000 2.227 11 E HA 0.738 5.134 4.350 0.077 0.000 0.268 11 E C -1.478 175.267 176.600 0.241 0.000 0.907 11 E CA -0.543 55.951 56.400 0.157 0.000 0.786 11 E CB 2.598 32.326 29.700 0.048 0.000 1.191 11 E HN 0.781 nan 8.360 nan 0.000 0.411 12 F N -1.056 118.910 119.950 0.026 0.000 2.626 12 F HA 0.667 5.242 4.527 0.079 0.000 0.311 12 F C -0.289 175.515 175.800 0.007 0.000 1.088 12 F CA -0.840 57.179 58.000 0.031 0.000 0.949 12 F CB 1.315 40.353 39.000 0.063 0.000 1.322 12 F HN 0.371 nan 8.300 nan 0.000 0.461 13 T N -1.611 112.939 114.554 -0.007 0.000 2.870 13 T HA 0.413 4.809 4.350 0.077 0.000 0.277 13 T C -0.147 174.747 174.700 0.323 0.000 1.000 13 T CA -0.361 61.686 62.100 -0.088 0.000 0.982 13 T CB 1.080 69.910 68.868 -0.063 0.000 1.249 13 T HN 0.610 nan 8.240 nan 0.000 0.589 14 F N 0.652 120.723 119.950 0.202 0.000 2.802 14 F HA 0.324 4.897 4.527 0.078 0.000 0.300 14 F C 2.192 178.075 175.800 0.139 0.000 1.168 14 F CA 0.162 58.305 58.000 0.238 0.000 1.433 14 F CB -0.647 38.482 39.000 0.215 0.000 1.115 14 F HN 0.809 nan 8.300 nan 0.000 0.582 15 G N -0.513 108.370 108.800 0.139 0.000 2.464 15 G HA2 -0.207 3.799 3.960 0.077 0.000 0.217 15 G HA3 -0.207 3.799 3.960 0.077 0.000 0.217 15 G C 0.573 175.476 174.900 0.005 0.000 1.138 15 G CA -0.164 44.965 45.100 0.049 0.000 0.793 15 G HN 0.212 nan 8.290 nan 0.000 0.539 16 N N 1.728 120.457 118.700 0.047 0.000 2.412 16 N HA 0.174 4.960 4.740 0.077 0.000 0.279 16 N C 0.342 175.800 175.510 -0.086 0.000 1.287 16 N CA -0.027 53.035 53.050 0.020 0.000 0.948 16 N CB 1.111 39.673 38.487 0.126 0.000 1.255 16 N HN 0.002 nan 8.380 nan 0.000 0.485 17 D N 0.370 120.707 120.400 -0.106 0.000 2.123 17 D HA -0.053 4.634 4.640 0.077 0.000 0.200 17 D C 0.054 176.262 176.300 -0.154 0.000 0.976 17 D CA 1.319 55.230 54.000 -0.148 0.000 0.831 17 D CB 0.207 40.942 40.800 -0.108 0.000 0.974 17 D HN 0.369 nan 8.370 nan 0.000 0.469 18 T N 0.659 115.134 114.554 -0.131 0.000 2.807 18 T HA 0.483 4.879 4.350 0.077 0.000 0.279 18 T C -0.226 174.369 174.700 -0.175 0.000 0.993 18 T CA -0.637 61.370 62.100 -0.154 0.000 0.970 18 T CB 2.696 71.487 68.868 -0.128 0.000 0.950 18 T HN -0.327 nan 8.240 nan 0.000 0.441 19 V N 3.960 123.721 119.914 -0.256 0.000 2.427 19 V HA 0.448 4.614 4.120 0.077 0.000 0.286 19 V C -0.065 175.849 176.094 -0.301 0.000 1.034 19 V CA -0.697 61.411 62.300 -0.319 0.000 0.893 19 V CB 1.600 33.072 31.823 -0.584 0.000 0.982 19 V HN 0.695 nan 8.190 nan 0.000 0.452 20 V N 6.348 126.125 119.914 -0.228 0.000 2.398 20 V HA 0.486 4.652 4.120 0.077 0.000 0.286 20 V C -0.101 175.862 176.094 -0.219 0.000 1.026 20 V CA -0.432 61.736 62.300 -0.221 0.000 0.868 20 V CB 1.634 33.386 31.823 -0.118 0.000 0.982 20 V HN 0.666 nan 8.190 nan 0.000 0.443 21 I N 7.501 127.872 120.570 -0.333 0.000 2.312 21 I HA 0.370 4.586 4.170 0.077 0.000 0.290 21 I C -2.272 173.816 176.117 -0.049 0.000 1.008 21 I CA -1.956 59.188 61.300 -0.259 0.000 1.226 21 I CB 1.874 39.539 38.000 -0.558 0.000 1.371 21 I HN 0.398 nan 8.210 nan 0.000 0.468 22 P HA 0.125 nan 4.420 nan 0.000 0.278 22 P C -0.875 176.585 177.300 0.267 0.000 1.238 22 P CA -0.381 62.850 63.100 0.218 0.000 0.794 22 P CB 1.579 33.513 31.700 0.390 0.000 0.955 23 c N 4.665 123.264 118.600 -0.002 0.000 2.705 23 c HA 0.629 5.245 4.570 0.077 0.000 0.369 23 c C -1.739 172.182 174.090 -0.281 0.000 1.069 23 c CA -0.430 55.931 56.329 0.053 0.000 1.260 23 c CB -0.954 41.622 42.510 0.110 0.000 1.764 23 c HN 0.441 nan 8.230 nan 0.000 0.469 24 F N 5.364 125.459 119.950 0.242 0.000 2.553 24 F HA 0.461 5.035 4.527 0.079 0.000 0.335 24 F C 0.168 175.979 175.800 0.018 0.000 1.148 24 F CA -0.656 57.413 58.000 0.116 0.000 0.963 24 F CB 1.761 40.811 39.000 0.084 0.000 1.217 24 F HN 0.302 nan 8.300 nan 0.000 0.441 25 V N 2.473 122.347 119.914 -0.067 0.000 2.461 25 V HA 0.135 4.301 4.120 0.077 0.000 0.275 25 V C 1.007 177.013 176.094 -0.147 0.000 1.047 25 V CA 0.084 62.147 62.300 -0.394 0.000 0.955 25 V CB 1.273 32.794 31.823 -0.503 0.000 0.988 25 V HN 0.935 nan 8.190 nan 0.000 0.471 26 T N -0.126 114.344 114.554 -0.141 0.000 3.081 26 T HA -0.011 4.385 4.350 0.077 0.000 0.255 26 T C 0.823 175.488 174.700 -0.057 0.000 1.113 26 T CA 0.579 62.649 62.100 -0.050 0.000 1.082 26 T CB -0.214 68.644 68.868 -0.017 0.000 0.939 26 T HN 0.689 nan 8.240 nan 0.000 0.506 27 N N 0.064 118.706 118.700 -0.095 0.000 2.497 27 N HA 0.272 5.058 4.740 0.077 0.000 0.284 27 N C -0.448 175.021 175.510 -0.069 0.000 1.459 27 N CA -0.579 52.432 53.050 -0.066 0.000 0.899 27 N CB -0.236 38.218 38.487 -0.055 0.000 1.316 27 N HN 0.226 nan 8.380 nan 0.000 0.500 28 M N 1.002 120.558 119.600 -0.074 0.000 2.252 28 M HA 0.063 4.589 4.480 0.077 0.000 0.348 28 M C 0.679 176.963 176.300 -0.027 0.000 1.334 28 M CA 0.963 56.231 55.300 -0.054 0.000 1.071 28 M CB 0.481 33.053 32.600 -0.047 0.000 1.763 28 M HN 0.224 nan 8.290 nan 0.000 0.452 29 E N 2.561 122.750 120.200 -0.018 0.000 2.641 29 E HA 0.293 4.689 4.350 0.077 0.000 0.224 29 E C -0.392 176.208 176.600 0.001 0.000 0.951 29 E CA -0.325 56.071 56.400 -0.007 0.000 1.102 29 E CB 0.634 30.329 29.700 -0.007 0.000 1.091 29 E HN 0.790 nan 8.360 nan 0.000 0.507 30 A N 1.325 124.148 122.820 0.005 0.000 2.477 30 A HA 0.056 4.422 4.320 0.077 0.000 0.246 30 A C 0.896 178.490 177.584 0.017 0.000 1.078 30 A CA 0.110 52.157 52.037 0.015 0.000 0.770 30 A CB 0.409 19.425 19.000 0.027 0.000 1.011 30 A HN 0.039 nan 8.150 nan 0.000 0.494 31 Q N 0.530 120.341 119.800 0.018 0.000 2.247 31 Q HA 0.124 4.510 4.340 0.077 0.000 0.211 31 Q C -0.366 175.648 176.000 0.023 0.000 0.861 31 Q CA 0.191 56.004 55.803 0.017 0.000 0.949 31 Q CB 0.434 29.180 28.738 0.013 0.000 1.115 31 Q HN 0.762 nan 8.270 nan 0.000 0.507 32 N N -0.350 118.369 118.700 0.031 0.000 2.324 32 N HA 0.057 4.843 4.740 0.077 0.000 0.285 32 N C 0.452 175.999 175.510 0.061 0.000 1.076 32 N CA 0.100 53.174 53.050 0.041 0.000 0.864 32 N CB 1.665 40.172 38.487 0.035 0.000 1.632 32 N HN -0.082 nan 8.380 nan 0.000 0.478 33 T N -1.683 112.921 114.554 0.084 0.000 3.035 33 T HA -0.118 4.278 4.350 0.077 0.000 0.268 33 T C 1.629 176.415 174.700 0.143 0.000 1.109 33 T CA 1.714 63.900 62.100 0.142 0.000 1.119 33 T CB -0.671 68.321 68.868 0.205 0.000 0.900 33 T HN 0.631 nan 8.240 nan 0.000 0.503 34 T N 0.576 115.181 114.554 0.085 0.000 2.897 34 T HA -0.096 4.300 4.350 0.077 0.000 0.271 34 T C 1.596 176.325 174.700 0.049 0.000 1.084 34 T CA 1.234 63.362 62.100 0.046 0.000 1.123 34 T CB -0.533 68.353 68.868 0.029 0.000 0.865 34 T HN 0.586 nan 8.240 nan 0.000 0.496 35 E N 0.393 120.630 120.200 0.062 0.000 2.435 35 E HA 0.163 4.559 4.350 0.077 0.000 0.195 35 E C 0.040 176.692 176.600 0.087 0.000 1.029 35 E CA -0.062 56.374 56.400 0.060 0.000 0.865 35 E CB 0.348 30.076 29.700 0.047 0.000 0.833 35 E HN 0.398 nan 8.360 nan 0.000 0.510 36 V N 0.643 120.629 119.914 0.120 0.000 2.732 36 V HA 0.316 4.482 4.120 0.077 0.000 0.310 36 V C -0.890 175.328 176.094 0.207 0.000 1.053 36 V CA -0.784 61.612 62.300 0.160 0.000 0.957 36 V CB 1.186 33.110 31.823 0.168 0.000 1.018 36 V HN 0.031 nan 8.190 nan 0.000 0.452 37 Y N 1.857 122.211 120.300 0.090 0.000 2.457 37 Y HA 0.712 5.310 4.550 0.081 0.000 0.343 37 Y C -0.852 175.118 175.900 0.116 0.000 0.994 37 Y CA -0.637 57.507 58.100 0.073 0.000 1.031 37 Y CB 2.213 40.676 38.460 0.005 0.000 1.246 37 Y HN 0.394 nan 8.280 nan 0.000 0.449 38 V N 5.778 125.758 119.914 0.110 0.000 2.531 38 V HA 0.490 4.657 4.120 0.077 0.000 0.301 38 V C -1.019 175.183 176.094 0.180 0.000 1.034 38 V CA -1.118 61.292 62.300 0.183 0.000 0.865 38 V CB 1.892 33.868 31.823 0.255 0.000 0.995 38 V HN 0.637 nan 8.190 nan 0.000 0.424 39 K N 3.568 124.055 120.400 0.144 0.000 2.376 39 K HA 0.468 4.834 4.320 0.077 0.000 0.257 39 K C -1.716 174.902 176.600 0.029 0.000 0.939 39 K CA -0.466 55.910 56.287 0.148 0.000 0.809 39 K CB 2.261 34.846 32.500 0.143 0.000 1.121 39 K HN 0.604 nan 8.250 nan 0.000 0.425 40 W N 3.036 124.433 121.300 0.162 0.000 2.429 40 W HA 0.346 5.048 4.660 0.069 0.000 0.314 40 W C -0.093 176.477 176.519 0.084 0.000 1.062 40 W CA -0.524 56.902 57.345 0.135 0.000 1.211 40 W CB 1.341 30.888 29.460 0.145 0.000 1.305 40 W HN 0.204 nan 8.180 nan 0.000 0.476 41 K N 3.287 123.872 120.400 0.309 0.000 2.259 41 K HA 0.670 5.036 4.320 0.077 0.000 0.252 41 K C -1.599 175.097 176.600 0.160 0.000 0.936 41 K CA -1.097 55.286 56.287 0.159 0.000 0.810 41 K CB 2.456 34.997 32.500 0.069 0.000 1.143 41 K HN 0.279 nan 8.250 nan 0.000 0.427 42 F N 2.452 122.310 119.950 -0.154 0.000 2.653 42 F HA 0.225 4.798 4.527 0.076 0.000 0.327 42 F C -0.669 175.043 175.800 -0.146 0.000 1.195 42 F CA -0.669 57.154 58.000 -0.295 0.000 0.993 42 F CB 1.091 39.764 39.000 -0.546 0.000 1.259 42 F HN 0.559 nan 8.300 nan 0.000 0.478 43 K N 4.627 124.617 120.400 -0.683 0.000 3.156 43 K HA -0.189 4.177 4.320 0.077 0.000 0.266 43 K C 0.745 177.217 176.600 -0.214 0.000 0.966 43 K CA 0.968 56.951 56.287 -0.507 0.000 0.719 43 K CB -1.671 30.421 32.500 -0.680 0.000 1.333 43 K HN 1.530 nan 8.250 nan 0.000 0.468 44 G N 0.293 109.010 108.800 -0.138 0.000 2.137 44 G HA2 -0.333 3.673 3.960 0.077 0.000 0.237 44 G HA3 -0.333 3.673 3.960 0.077 0.000 0.237 44 G C -0.167 174.714 174.900 -0.030 0.000 1.002 44 G CA 0.466 45.525 45.100 -0.068 0.000 0.702 44 G HN 0.606 nan 8.290 nan 0.000 0.515 45 R N -0.867 119.623 120.500 -0.017 0.000 2.707 45 R HA 0.571 4.957 4.340 0.077 0.000 0.272 45 R C -1.853 174.456 176.300 0.014 0.000 1.011 45 R CA -1.150 54.955 56.100 0.009 0.000 0.893 45 R CB 1.156 31.474 30.300 0.030 0.000 1.233 45 R HN -0.025 nan 8.270 nan 0.000 0.464 46 D N 2.894 123.305 120.400 0.018 0.000 2.352 46 D HA 0.133 4.819 4.640 0.077 0.000 0.245 46 D C 1.000 177.291 176.300 -0.014 0.000 1.224 46 D CA -0.216 53.804 54.000 0.034 0.000 0.879 46 D CB 1.177 42.005 40.800 0.047 0.000 1.057 46 D HN 0.567 nan 8.370 nan 0.000 0.491 47 I N 0.040 120.565 120.570 -0.076 0.000 3.860 47 I HA 0.239 4.455 4.170 0.077 0.000 0.319 47 I C -0.246 175.811 176.117 -0.100 0.000 1.279 47 I CA -0.150 60.953 61.300 -0.329 0.000 1.220 47 I CB -0.338 36.975 38.000 -1.144 0.000 1.027 47 I HN 0.188 nan 8.210 nan 0.000 0.428 48 Y N 0.949 121.232 120.300 -0.028 0.000 2.480 48 Y HA 0.592 5.183 4.550 0.067 0.000 0.329 48 Y C -1.045 174.936 175.900 0.136 0.000 1.127 48 Y CA -0.586 57.547 58.100 0.056 0.000 1.037 48 Y CB 1.257 39.747 38.460 0.051 0.000 1.320 48 Y HN 0.142 nan 8.280 nan 0.000 0.446 49 T N 2.571 116.769 114.554 -0.594 0.000 2.900 49 T HA 0.642 5.038 4.350 0.077 0.000 0.295 49 T C -1.767 172.479 174.700 -0.758 0.000 1.044 49 T CA -0.616 61.221 62.100 -0.438 0.000 0.995 49 T CB 1.904 70.653 68.868 -0.198 0.000 1.072 49 T HN 0.577 nan 8.240 nan 0.000 0.473 50 F N 2.488 122.089 119.950 -0.582 0.000 2.496 50 F HA 0.461 4.992 4.527 0.006 0.000 0.341 50 F C -0.841 174.513 175.800 -0.744 0.000 1.134 50 F CA -1.133 56.593 58.000 -0.457 0.000 0.968 50 F CB 1.377 40.337 39.000 -0.066 0.000 1.205 50 F HN 0.689 nan 8.300 nan 0.000 0.436 51 D N 4.112 123.765 120.400 -1.244 0.000 2.347 51 D HA 0.247 4.933 4.640 0.077 0.000 0.235 51 D C 1.156 176.777 176.300 -1.131 0.000 1.149 51 D CA 0.252 53.628 54.000 -1.041 0.000 0.850 51 D CB 1.796 42.337 40.800 -0.433 0.000 1.061 51 D HN 0.798 nan 8.370 nan 0.000 0.487 52 G N 3.058 111.387 108.800 -0.786 0.000 2.408 52 G HA2 -0.182 3.824 3.960 0.077 0.000 0.217 52 G HA3 -0.182 3.824 3.960 0.077 0.000 0.217 52 G C 1.370 176.143 174.900 -0.211 0.000 1.150 52 G CA 0.849 45.680 45.100 -0.448 0.000 0.776 52 G HN 0.589 nan 8.290 nan 0.000 0.542 53 A N 0.462 123.202 122.820 -0.133 0.000 1.902 53 A HA 0.162 4.528 4.320 0.077 0.000 0.217 53 A C 2.282 179.818 177.584 -0.080 0.000 1.181 53 A CA 1.055 53.056 52.037 -0.060 0.000 0.623 53 A CB -0.267 18.721 19.000 -0.020 0.000 0.818 53 A HN 0.347 nan 8.150 nan 0.000 0.443 54 L N -1.857 119.285 121.223 -0.134 0.000 2.529 54 L HA 0.078 4.464 4.340 0.077 0.000 0.223 54 L C 0.713 177.504 176.870 -0.131 0.000 1.113 54 L CA 0.440 55.212 54.840 -0.114 0.000 0.861 54 L CB -0.407 41.588 42.059 -0.106 0.000 1.012 54 L HN 0.518 nan 8.230 nan 0.000 0.461 55 N N 1.583 120.149 118.700 -0.223 0.000 2.740 55 N HA -0.236 4.550 4.740 0.077 0.000 0.248 55 N C -0.026 175.427 175.510 -0.094 0.000 1.062 55 N CA 0.760 53.728 53.050 -0.137 0.000 0.704 55 N CB -0.743 37.772 38.487 0.047 0.000 0.968 55 N HN 0.384 nan 8.380 nan 0.000 0.547 56 K N 0.361 120.595 120.400 -0.276 0.000 2.358 56 K HA 0.498 4.864 4.320 0.077 0.000 0.260 56 K C -0.869 175.635 176.600 -0.160 0.000 0.956 56 K CA -0.591 55.608 56.287 -0.147 0.000 0.834 56 K CB 0.910 33.324 32.500 -0.142 0.000 1.102 56 K HN 0.095 nan 8.250 nan 0.000 0.431 57 S N 1.857 117.564 115.700 0.011 0.000 2.554 57 S HA 0.425 4.941 4.470 0.077 0.000 0.278 57 S C -0.910 173.609 174.600 -0.135 0.000 1.242 57 S CA -0.395 57.770 58.200 -0.059 0.000 1.051 57 S CB 1.573 64.875 63.200 0.170 0.000 0.986 57 S HN 0.635 nan 8.310 nan 0.000 0.502 58 T N 2.179 116.563 114.554 -0.284 0.000 2.991 58 T HA 0.558 4.954 4.350 0.077 0.000 0.303 58 T C -0.650 173.972 174.700 -0.130 0.000 1.015 58 T CA -0.698 61.312 62.100 -0.150 0.000 1.007 58 T CB 1.147 69.942 68.868 -0.120 0.000 1.034 58 T HN 0.533 nan 8.240 nan 0.000 0.446 59 V N 1.127 121.045 119.914 0.007 0.000 2.962 59 V HA 0.910 5.076 4.120 0.077 0.000 0.313 59 V C -2.634 173.511 176.094 0.086 0.000 1.099 59 V CA -2.584 59.765 62.300 0.080 0.000 0.971 59 V CB 1.520 33.452 31.823 0.182 0.000 1.028 59 V HN 0.656 nan 8.190 nan 0.000 0.430 60 P HA 0.280 nan 4.420 nan 0.000 0.276 60 P C 0.924 178.313 177.300 0.149 0.000 1.252 60 P CA 0.198 63.373 63.100 0.126 0.000 0.802 60 P CB 1.007 32.798 31.700 0.153 0.000 1.035 61 T N -2.928 111.694 114.554 0.113 0.000 3.007 61 T HA -0.152 4.244 4.350 0.077 0.000 0.270 61 T C 0.932 175.686 174.700 0.090 0.000 1.107 61 T CA 1.262 63.416 62.100 0.090 0.000 1.118 61 T CB -0.763 68.144 68.868 0.066 0.000 0.889 61 T HN 0.513 nan 8.240 nan 0.000 0.506 62 D N -0.202 120.270 120.400 0.119 0.000 2.339 62 D HA 0.028 4.715 4.640 0.077 0.000 0.217 62 D C 0.174 176.409 176.300 -0.108 0.000 1.050 62 D CA -0.364 53.673 54.000 0.061 0.000 0.856 62 D CB -0.512 40.362 40.800 0.122 0.000 0.922 62 D HN 0.504 nan 8.370 nan 0.000 0.518 63 F N 1.219 121.162 119.950 -0.011 0.000 2.818 63 F HA 0.168 4.742 4.527 0.078 0.000 0.369 63 F C 1.711 177.507 175.800 -0.006 0.000 1.327 63 F CA -0.573 57.398 58.000 -0.047 0.000 1.211 63 F CB 0.767 39.715 39.000 -0.087 0.000 1.036 63 F HN -0.113 nan 8.300 nan 0.000 0.510 64 S N -1.448 114.315 115.700 0.105 0.000 2.474 64 S HA -0.148 4.368 4.470 0.077 0.000 0.235 64 S C 1.982 176.617 174.600 0.059 0.000 0.997 64 S CA 1.168 59.418 58.200 0.083 0.000 0.949 64 S CB -0.388 62.843 63.200 0.050 0.000 0.766 64 S HN 0.388 nan 8.310 nan 0.000 0.517 65 S N 1.005 116.724 115.700 0.032 0.000 2.548 65 S HA 0.546 5.062 4.470 0.077 0.000 0.215 65 S C 0.748 175.334 174.600 -0.024 0.000 0.976 65 S CA -0.048 58.147 58.200 -0.008 0.000 0.908 65 S CB -0.394 62.778 63.200 -0.046 0.000 0.781 65 S HN 0.730 nan 8.310 nan 0.000 0.519 66 A N 2.391 125.227 122.820 0.026 0.000 2.477 66 A HA 0.554 4.920 4.320 0.077 0.000 0.246 66 A C 0.223 177.741 177.584 -0.112 0.000 1.078 66 A CA -0.389 51.618 52.037 -0.049 0.000 0.770 66 A CB 0.091 19.128 19.000 0.062 0.000 1.011 66 A HN 0.750 nan 8.150 nan 0.000 0.494 67 K N 1.416 121.598 120.400 -0.364 0.000 2.607 67 K HA 0.672 5.038 4.320 0.077 0.000 0.287 67 K C -1.075 175.135 176.600 -0.650 0.000 0.996 67 K CA -0.776 55.222 56.287 -0.482 0.000 0.876 67 K CB 1.082 33.472 32.500 -0.184 0.000 1.496 67 K HN 0.799 nan 8.250 nan 0.000 0.415 68 I N -2.067 118.122 120.570 -0.636 0.000 2.910 68 I HA 0.549 4.766 4.170 0.077 0.000 0.310 68 I C -0.781 175.184 176.117 -0.253 0.000 1.043 68 I CA -0.835 60.227 61.300 -0.395 0.000 1.053 68 I CB 2.122 39.938 38.000 -0.306 0.000 1.242 68 I HN 0.604 nan 8.210 nan 0.000 0.452 69 E N 2.500 122.578 120.200 -0.202 0.000 1.963 69 E HA 0.263 4.659 4.350 0.077 0.000 0.274 69 E C 0.474 176.966 176.600 -0.180 0.000 1.061 69 E CA -0.225 56.080 56.400 -0.159 0.000 0.847 69 E CB 1.055 30.685 29.700 -0.116 0.000 1.083 69 E HN 0.579 nan 8.360 nan 0.000 0.402 70 V N 2.690 122.465 119.914 -0.232 0.000 2.594 70 V HA -0.273 3.893 4.120 0.077 0.000 0.253 70 V C 1.993 177.985 176.094 -0.170 0.000 1.069 70 V CA 2.078 64.191 62.300 -0.311 0.000 1.082 70 V CB -0.607 30.968 31.823 -0.414 0.000 0.680 70 V HN 0.714 nan 8.190 nan 0.000 0.469 71 S N -0.289 115.345 115.700 -0.109 0.000 2.469 71 S HA -0.203 4.313 4.470 0.077 0.000 0.238 71 S C 1.656 176.227 174.600 -0.049 0.000 0.998 71 S CA 0.923 59.086 58.200 -0.062 0.000 0.957 71 S CB -0.258 62.915 63.200 -0.045 0.000 0.764 71 S HN 0.630 nan 8.310 nan 0.000 0.514 72 Q N 0.016 119.778 119.800 -0.063 0.000 2.356 72 Q HA 0.346 4.732 4.340 0.077 0.000 0.205 72 Q C 1.724 177.698 176.000 -0.043 0.000 0.901 72 Q CA -0.019 55.761 55.803 -0.038 0.000 0.938 72 Q CB -0.233 28.484 28.738 -0.036 0.000 1.081 72 Q HN 0.488 nan 8.270 nan 0.000 0.517 73 L N 0.563 121.743 121.223 -0.070 0.000 2.083 73 L HA -0.079 4.307 4.340 0.077 0.000 0.209 73 L C 1.799 178.656 176.870 -0.023 0.000 1.083 73 L CA 1.548 56.350 54.840 -0.063 0.000 0.752 73 L CB -0.428 41.572 42.059 -0.099 0.000 0.899 73 L HN 0.145 nan 8.230 nan 0.000 0.433 74 L N -1.019 120.197 121.223 -0.011 0.000 2.465 74 L HA -0.123 4.263 4.340 0.077 0.000 0.224 74 L C 2.049 178.922 176.870 0.005 0.000 1.145 74 L CA 0.637 55.479 54.840 0.004 0.000 0.834 74 L CB -0.497 41.568 42.059 0.010 0.000 0.944 74 L HN 0.251 nan 8.230 nan 0.000 0.451 75 K N 0.211 120.617 120.400 0.009 0.000 2.486 75 K HA 0.105 4.471 4.320 0.077 0.000 0.194 75 K C 1.358 177.980 176.600 0.037 0.000 1.033 75 K CA 0.623 56.927 56.287 0.028 0.000 1.004 75 K CB 0.154 32.682 32.500 0.047 0.000 0.798 75 K HN 0.368 nan 8.250 nan 0.000 0.495 76 G N 2.235 111.040 108.800 0.008 0.000 2.175 76 G HA2 -0.234 3.772 3.960 0.077 0.000 0.244 76 G HA3 -0.234 3.772 3.960 0.077 0.000 0.244 76 G C -0.410 174.470 174.900 -0.033 0.000 0.982 76 G CA 0.065 45.157 45.100 -0.014 0.000 0.641 76 G HN 0.381 nan 8.290 nan 0.000 0.527 77 D N 0.795 121.166 120.400 -0.048 0.000 2.336 77 D HA 0.630 5.316 4.640 0.077 0.000 0.249 77 D C 0.941 177.114 176.300 -0.211 0.000 1.213 77 D CA 0.507 54.355 54.000 -0.254 0.000 0.870 77 D CB 0.723 41.449 40.800 -0.123 0.000 1.076 77 D HN 0.560 nan 8.370 nan 0.000 0.483 78 A N 3.068 125.755 122.820 -0.223 0.000 2.535 78 A HA 0.212 4.578 4.320 0.077 0.000 0.273 78 A C 0.781 178.438 177.584 0.121 0.000 1.267 78 A CA -0.410 51.611 52.037 -0.027 0.000 0.940 78 A CB 0.038 19.052 19.000 0.024 0.000 1.101 78 A HN 0.422 nan 8.150 nan 0.000 0.521 79 S N 0.177 115.814 115.700 -0.105 0.000 2.561 79 S HA 0.198 4.714 4.470 0.077 0.000 0.294 79 S C -0.127 174.390 174.600 -0.139 0.000 1.294 79 S CA 0.190 58.362 58.200 -0.047 0.000 1.055 79 S CB 0.471 63.548 63.200 -0.204 0.000 0.819 79 S HN 0.490 nan 8.310 nan 0.000 0.503 80 L N 3.837 124.788 121.223 -0.454 0.000 2.307 80 L HA 0.452 4.838 4.340 0.077 0.000 0.282 80 L C -0.304 176.212 176.870 -0.591 0.000 1.051 80 L CA 0.209 54.543 54.840 -0.843 0.000 0.804 80 L CB 0.692 41.687 42.059 -1.774 0.000 1.197 80 L HN 0.512 nan 8.230 nan 0.000 0.431 81 K N 6.926 127.037 120.400 -0.482 0.000 2.207 81 K HA 0.719 5.086 4.320 0.077 0.000 0.255 81 K C -0.853 175.546 176.600 -0.335 0.000 0.941 81 K CA -0.641 55.433 56.287 -0.355 0.000 0.825 81 K CB 2.088 34.434 32.500 -0.257 0.000 1.119 81 K HN 0.762 nan 8.250 nan 0.000 0.430 82 M N -0.557 118.866 119.600 -0.296 0.000 2.644 82 M HA 0.370 4.896 4.480 0.077 0.000 0.273 82 M C -1.520 174.653 176.300 -0.212 0.000 1.253 82 M CA -1.066 54.100 55.300 -0.224 0.000 0.852 82 M CB 1.843 34.325 32.600 -0.198 0.000 1.708 82 M HN 0.474 nan 8.290 nan 0.000 0.471 83 D N 1.102 121.403 120.400 -0.165 0.000 2.358 83 D HA 0.190 4.876 4.640 0.077 0.000 0.244 83 D C 0.689 176.876 176.300 -0.188 0.000 1.163 83 D CA -0.336 53.566 54.000 -0.163 0.000 0.945 83 D CB 0.939 41.666 40.800 -0.120 0.000 1.152 83 D HN 0.850 nan 8.370 nan 0.000 0.451 84 K N -0.097 120.177 120.400 -0.210 0.000 2.147 84 K HA -0.170 4.196 4.320 0.077 0.000 0.205 84 K C 1.640 178.215 176.600 -0.042 0.000 1.049 84 K CA 1.438 57.597 56.287 -0.213 0.000 0.936 84 K CB -0.385 31.838 32.500 -0.462 0.000 0.722 84 K HN 0.400 nan 8.250 nan 0.000 0.446 85 S N 1.193 116.869 115.700 -0.039 0.000 2.387 85 S HA -0.131 4.385 4.470 0.077 0.000 0.226 85 S C 1.438 176.031 174.600 -0.011 0.000 1.026 85 S CA 1.150 59.388 58.200 0.063 0.000 0.972 85 S CB -0.211 63.013 63.200 0.040 0.000 0.814 85 S HN 0.248 nan 8.310 nan 0.000 0.477 86 D N 2.234 122.592 120.400 -0.071 0.000 2.183 86 D HA 0.182 4.868 4.640 0.077 0.000 0.203 86 D C 2.188 178.437 176.300 -0.085 0.000 0.969 86 D CA 1.264 55.194 54.000 -0.117 0.000 0.842 86 D CB -0.515 40.181 40.800 -0.174 0.000 0.957 86 D HN 0.554 nan 8.370 nan 0.000 0.484 87 A N 0.480 123.231 122.820 -0.116 0.000 1.872 87 A HA -0.071 4.295 4.320 0.077 0.000 0.214 87 A C 2.344 179.980 177.584 0.087 0.000 1.187 87 A CA 0.934 52.866 52.037 -0.175 0.000 0.614 87 A CB -0.788 17.864 19.000 -0.581 0.000 0.826 87 A HN 0.162 nan 8.150 nan 0.000 0.442 88 V N 1.106 121.158 119.914 0.230 0.000 2.407 88 V HA -0.163 4.003 4.120 0.077 0.000 0.248 88 V C 2.547 178.657 176.094 0.027 0.000 1.055 88 V CA 2.734 65.203 62.300 0.283 0.000 1.049 88 V CB -0.335 31.626 31.823 0.229 0.000 0.662 88 V HN 0.756 nan 8.190 nan 0.000 0.455 89 S N -1.635 113.996 115.700 -0.114 0.000 2.593 89 S HA 0.047 4.563 4.470 0.077 0.000 0.217 89 S C 0.681 174.961 174.600 -0.533 0.000 0.966 89 S CA 0.362 58.365 58.200 -0.327 0.000 0.914 89 S CB -0.405 62.529 63.200 -0.444 0.000 0.776 89 S HN 0.830 nan 8.310 nan 0.000 0.523 90 H N 1.959 121.017 119.070 -0.020 0.000 2.616 90 H HA 0.310 4.913 4.556 0.078 0.000 0.229 90 H C -0.086 175.279 175.328 0.061 0.000 1.418 90 H CA -0.291 55.722 56.048 -0.059 0.000 1.248 90 H CB 0.336 29.879 29.762 -0.365 0.000 1.822 90 H HN 0.393 nan 8.280 nan 0.000 0.522 91 T N -1.345 113.420 114.554 0.352 0.000 2.904 91 T HA 0.693 5.089 4.350 0.077 0.000 0.290 91 T C 0.998 176.048 174.700 0.584 0.000 1.018 91 T CA 0.100 62.475 62.100 0.459 0.000 1.075 91 T CB 1.900 71.004 68.868 0.392 0.000 0.986 91 T HN 0.632 nan 8.240 nan 0.000 0.523 92 G N 1.457 110.605 108.800 0.579 0.000 2.302 92 G HA2 0.050 4.056 3.960 0.077 0.000 0.276 92 G HA3 0.050 4.056 3.960 0.077 0.000 0.276 92 G C -1.481 173.724 174.900 0.509 0.000 1.316 92 G CA -1.092 44.304 45.100 0.494 0.000 0.988 92 G HN 0.861 nan 8.290 nan 0.000 0.479 93 N N 0.325 119.214 118.700 0.314 0.000 2.458 93 N HA 0.488 5.274 4.740 0.077 0.000 0.270 93 N C -1.150 174.542 175.510 0.302 0.000 1.102 93 N CA 0.351 53.577 53.050 0.293 0.000 0.967 93 N CB 0.916 39.488 38.487 0.142 0.000 1.078 93 N HN 0.395 nan 8.380 nan 0.000 0.471 94 Y N 0.093 120.600 120.300 0.345 0.000 2.409 94 Y HA 0.268 4.864 4.550 0.076 0.000 0.339 94 Y C 0.662 176.730 175.900 0.281 0.000 1.033 94 Y CA -0.618 57.723 58.100 0.401 0.000 1.094 94 Y CB 1.801 40.536 38.460 0.459 0.000 1.210 94 Y HN 0.230 nan 8.280 nan 0.000 0.456 95 T N 2.503 117.252 114.554 0.324 0.000 2.770 95 T HA 0.206 4.602 4.350 0.077 0.000 0.283 95 T C -1.054 173.536 174.700 -0.185 0.000 0.988 95 T CA -0.474 61.654 62.100 0.047 0.000 0.957 95 T CB 0.396 69.259 68.868 -0.008 0.000 0.930 95 T HN 0.734 nan 8.240 nan 0.000 0.443 96 c N 4.925 123.184 118.600 -0.567 0.000 2.265 96 c HA 0.512 5.128 4.570 0.077 0.000 0.332 96 c C 0.259 174.016 174.090 -0.556 0.000 1.248 96 c CA -0.561 55.131 56.329 -1.062 0.000 1.727 96 c CB -0.987 40.678 42.510 -1.409 0.000 2.348 96 c HN 0.947 nan 8.230 nan 0.000 0.519 97 E N 4.771 124.753 120.200 -0.363 0.000 2.145 97 E HA 0.621 5.017 4.350 0.077 0.000 0.270 97 E C -1.380 175.221 176.600 0.001 0.000 0.906 97 E CA -0.350 55.978 56.400 -0.120 0.000 0.761 97 E CB 1.615 31.278 29.700 -0.062 0.000 1.116 97 E HN 0.646 nan 8.360 nan 0.000 0.408 98 V N 3.278 123.281 119.914 0.148 0.000 2.680 98 V HA 0.486 4.652 4.120 0.077 0.000 0.309 98 V C -0.323 175.851 176.094 0.133 0.000 1.052 98 V CA -0.670 61.721 62.300 0.151 0.000 0.908 98 V CB 2.137 34.047 31.823 0.145 0.000 1.001 98 V HN 0.734 nan 8.190 nan 0.000 0.431 99 T N 3.273 117.903 114.554 0.128 0.000 2.848 99 T HA 0.510 4.906 4.350 0.077 0.000 0.285 99 T C -0.825 173.927 174.700 0.087 0.000 0.995 99 T CA -0.540 61.616 62.100 0.093 0.000 0.970 99 T CB 1.891 70.808 68.868 0.081 0.000 0.976 99 T HN 0.787 nan 8.240 nan 0.000 0.441 100 E N 4.100 124.330 120.200 0.050 0.000 2.220 100 E HA 0.500 4.896 4.350 0.077 0.000 0.256 100 E C 0.366 176.983 176.600 0.028 0.000 0.881 100 E CA -0.496 55.929 56.400 0.042 0.000 0.766 100 E CB 0.691 30.403 29.700 0.020 0.000 1.187 100 E HN 0.718 nan 8.360 nan 0.000 0.419 101 L N 1.902 123.144 121.223 0.032 0.000 4.782 101 L HA -0.469 3.917 4.340 0.077 0.000 0.053 101 L C 1.468 178.342 176.870 0.008 0.000 3.426 101 L CA 2.281 57.132 54.840 0.018 0.000 1.357 101 L CB -1.491 40.575 42.059 0.012 0.000 3.081 101 L HN 0.608 nan 8.230 nan 0.000 0.912 102 T N -0.353 114.203 114.554 0.003 0.000 3.015 102 T HA 0.133 4.529 4.350 0.077 0.000 0.250 102 T C 0.711 175.412 174.700 0.002 0.000 1.057 102 T CA 0.070 62.169 62.100 -0.002 0.000 1.066 102 T CB 0.012 68.877 68.868 -0.005 0.000 0.959 102 T HN 0.151 nan 8.240 nan 0.000 0.488 103 R N 2.635 123.139 120.500 0.006 0.000 2.543 103 R HA 0.326 4.712 4.340 0.077 0.000 0.277 103 R C 0.215 176.527 176.300 0.020 0.000 1.074 103 R CA 0.225 56.331 56.100 0.010 0.000 1.076 103 R CB 0.437 30.739 30.300 0.003 0.000 0.993 103 R HN 0.555 nan 8.270 nan 0.000 0.459 104 E N 0.615 120.834 120.200 0.032 0.000 2.408 104 E HA 0.704 5.100 4.350 0.077 0.000 0.275 104 E C -1.007 175.654 176.600 0.102 0.000 0.935 104 E CA -1.208 55.226 56.400 0.057 0.000 0.775 104 E CB 2.252 31.974 29.700 0.036 0.000 1.277 104 E HN 0.628 nan 8.360 nan 0.000 0.455 105 G N 0.678 109.587 108.800 0.183 0.000 2.646 105 G HA2 0.500 4.506 3.960 0.077 0.000 0.291 105 G HA3 0.500 4.506 3.960 0.077 0.000 0.291 105 G C -1.707 173.338 174.900 0.241 0.000 1.445 105 G CA -0.644 44.639 45.100 0.306 0.000 0.814 105 G HN 0.786 nan 8.290 nan 0.000 0.495 106 E N -1.371 118.789 120.200 -0.067 0.000 2.416 106 E HA 0.792 5.188 4.350 0.077 0.000 0.273 106 E C -1.398 174.724 176.600 -0.797 0.000 0.935 106 E CA -0.962 55.178 56.400 -0.433 0.000 0.784 106 E CB 2.622 32.192 29.700 -0.217 0.000 1.301 106 E HN 0.507 nan 8.360 nan 0.000 0.454 107 T N 0.586 114.649 114.554 -0.819 0.000 2.868 107 T HA 0.527 4.923 4.350 0.077 0.000 0.306 107 T C -1.525 173.008 174.700 -0.278 0.000 1.224 107 T CA -0.647 61.118 62.100 -0.558 0.000 1.012 107 T CB 1.067 69.519 68.868 -0.693 0.000 1.221 107 T HN 0.489 nan 8.240 nan 0.000 0.499 108 I N 3.563 124.063 120.570 -0.115 0.000 2.433 108 I HA 0.538 4.754 4.170 0.077 0.000 0.292 108 I C -1.014 175.158 176.117 0.091 0.000 1.001 108 I CA -0.922 60.386 61.300 0.014 0.000 1.119 108 I CB 1.787 39.801 38.000 0.024 0.000 1.289 108 I HN 0.483 nan 8.210 nan 0.000 0.438 109 I N 5.081 125.769 120.570 0.197 0.000 2.498 109 I HA 0.279 4.495 4.170 0.077 0.000 0.290 109 I C -0.097 176.190 176.117 0.284 0.000 1.032 109 I CA -0.447 60.989 61.300 0.226 0.000 1.073 109 I CB 1.869 40.027 38.000 0.262 0.000 1.251 109 I HN 0.512 nan 8.210 nan 0.000 0.426 110 E N 5.406 125.745 120.200 0.232 0.000 2.130 110 E HA 0.356 4.752 4.350 0.077 0.000 0.284 110 E C -1.203 175.561 176.600 0.273 0.000 1.018 110 E CA -0.826 55.733 56.400 0.264 0.000 0.817 110 E CB 1.012 30.829 29.700 0.195 0.000 1.078 110 E HN 0.478 nan 8.360 nan 0.000 0.396 111 L N 5.393 126.834 121.223 0.362 0.000 2.281 111 L HA 0.297 4.683 4.340 0.077 0.000 0.285 111 L C -0.942 176.168 176.870 0.400 0.000 1.074 111 L CA 0.257 55.299 54.840 0.336 0.000 0.817 111 L CB 0.449 42.680 42.059 0.287 0.000 1.168 111 L HN 0.442 nan 8.230 nan 0.000 0.434 112 K N 5.076 125.704 120.400 0.380 0.000 2.345 112 K HA 0.237 4.603 4.320 0.077 0.000 0.255 112 K C -1.555 175.129 176.600 0.140 0.000 0.934 112 K CA -0.807 55.639 56.287 0.266 0.000 0.801 112 K CB 1.964 34.552 32.500 0.147 0.000 1.137 112 K HN 0.433 nan 8.250 nan 0.000 0.424 113 Y N 2.234 122.443 120.300 -0.152 0.000 2.452 113 Y HA 0.309 4.905 4.550 0.076 0.000 0.348 113 Y C -0.237 175.484 175.900 -0.298 0.000 0.985 113 Y CA -0.141 57.613 58.100 -0.577 0.000 1.214 113 Y CB 0.336 38.539 38.460 -0.428 0.000 1.136 113 Y HN 0.664 nan 8.280 nan 0.000 0.523 114 R N 4.741 124.777 120.500 -0.773 0.000 2.494 114 R HA 0.760 5.146 4.340 0.077 0.000 0.305 114 R C -1.096 174.757 176.300 -0.745 0.000 0.959 114 R CA -0.357 55.411 56.100 -0.553 0.000 0.864 114 R CB 0.511 30.646 30.300 -0.274 0.000 1.159 114 R HN 0.631 nan 8.270 nan 0.000 0.446 115 V N 0.000 119.583 119.914 -0.551 0.000 2.409 115 V HA 0.000 4.166 4.120 0.077 0.000 0.244 115 V CA 0.000 62.045 62.300 -0.424 0.000 1.235 115 V CB 0.000 31.703 31.823 -0.201 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556