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 2vsc_1_D DATA FIRST_RESID 2 DATA SEQUENCE LLFNKTKSVE FTFGNDTVVI PcFVTNMEAQ NTTEVYVKWK FKGRDIYTFD DATA SEQUENCE GALNKSTVPT DFSSAKIEVS QLLKGDASLK MDKSDAVSHT GNYTcEVTEL DATA SEQUENCE TREGETIIEL KYRVV 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 0.000 176.866 176.870 -0.007 0.000 1.165 2 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 2 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 3 L N 1.668 122.806 121.223 -0.141 0.000 2.354 3 L HA 0.664 5.002 4.340 -0.004 0.000 0.269 3 L C -1.245 175.509 176.870 -0.193 0.000 1.005 3 L CA -0.476 54.363 54.840 -0.003 0.000 0.819 3 L CB 2.209 44.279 42.059 0.019 0.000 1.311 3 L HN 0.308 nan 8.230 nan 0.000 0.423 4 F N 0.099 120.070 119.950 0.035 0.000 2.561 4 F HA 0.323 4.848 4.527 -0.004 0.000 0.321 4 F C 0.368 176.211 175.800 0.073 0.000 1.065 4 F CA -0.809 57.226 58.000 0.058 0.000 0.934 4 F CB 1.581 40.605 39.000 0.039 0.000 1.215 4 F HN 0.383 nan 8.300 nan 0.000 0.471 5 N N 2.860 121.727 118.700 0.278 0.000 2.555 5 N HA 0.080 4.817 4.740 -0.004 0.000 0.244 5 N C -0.868 174.779 175.510 0.228 0.000 1.114 5 N CA -0.182 52.988 53.050 0.201 0.000 0.963 5 N CB 0.084 38.659 38.487 0.146 0.000 1.276 5 N HN 0.458 nan 8.380 nan 0.000 0.510 6 K N 1.727 122.232 120.400 0.175 0.000 2.326 6 K HA 0.170 4.488 4.320 -0.004 0.000 0.275 6 K C -0.378 176.300 176.600 0.130 0.000 1.018 6 K CA 0.172 56.547 56.287 0.147 0.000 0.962 6 K CB 0.646 33.207 32.500 0.102 0.000 0.953 6 K HN 0.373 nan 8.250 nan 0.000 0.475 7 T N 2.464 117.096 114.554 0.130 0.000 2.841 7 T HA 0.135 4.482 4.350 -0.004 0.000 0.285 7 T C 0.791 175.552 174.700 0.101 0.000 0.991 7 T CA -0.746 61.424 62.100 0.118 0.000 0.966 7 T CB 1.760 70.715 68.868 0.145 0.000 0.962 7 T HN 0.550 nan 8.240 nan 0.000 0.438 8 K N 2.357 122.809 120.400 0.086 0.000 2.025 8 K HA 0.010 4.327 4.320 -0.004 0.000 0.207 8 K C 0.702 177.362 176.600 0.100 0.000 1.049 8 K CA 0.901 57.236 56.287 0.081 0.000 0.933 8 K CB 0.174 32.714 32.500 0.067 0.000 0.714 8 K HN 0.694 nan 8.250 nan 0.000 0.438 9 S N -0.766 114.995 115.700 0.102 0.000 2.550 9 S HA 0.486 4.953 4.470 -0.004 0.000 0.270 9 S C -0.691 173.976 174.600 0.112 0.000 1.145 9 S CA -0.856 57.415 58.200 0.118 0.000 0.852 9 S CB 1.870 65.137 63.200 0.111 0.000 1.119 9 S HN 0.054 nan 8.310 nan 0.000 0.465 10 V N -1.182 118.806 119.914 0.124 0.000 2.864 10 V HA 0.840 4.957 4.120 -0.004 0.000 0.314 10 V C -0.546 175.638 176.094 0.151 0.000 1.073 10 V CA -0.712 61.656 62.300 0.113 0.000 0.956 10 V CB 1.531 33.404 31.823 0.083 0.000 1.023 10 V HN 1.105 nan 8.190 nan 0.000 0.435 11 E N 1.477 121.765 120.200 0.148 0.000 2.256 11 E HA 0.768 5.116 4.350 -0.004 0.000 0.267 11 E C -1.637 175.116 176.600 0.255 0.000 0.892 11 E CA -0.736 55.771 56.400 0.178 0.000 0.775 11 E CB 2.503 32.255 29.700 0.088 0.000 1.207 11 E HN 0.784 nan 8.360 nan 0.000 0.420 12 F N -0.317 119.629 119.950 -0.007 0.000 2.643 12 F HA 0.737 5.262 4.527 -0.004 0.000 0.314 12 F C -0.590 175.192 175.800 -0.030 0.000 1.096 12 F CA -0.709 57.272 58.000 -0.032 0.000 0.953 12 F CB 1.569 40.546 39.000 -0.037 0.000 1.345 12 F HN 0.400 nan 8.300 nan 0.000 0.468 13 T N -1.380 113.075 114.554 -0.166 0.000 2.693 13 T HA 0.364 4.712 4.350 -0.004 0.000 0.278 13 T C 0.591 175.201 174.700 -0.149 0.000 0.994 13 T CA -0.128 61.819 62.100 -0.255 0.000 1.033 13 T CB 0.915 69.623 68.868 -0.267 0.000 1.342 13 T HN 0.969 nan 8.240 nan 0.000 0.538 14 F N 0.440 120.350 119.950 -0.067 0.000 2.202 14 F HA 0.193 4.717 4.527 -0.004 0.000 0.301 14 F C 2.194 178.010 175.800 0.027 0.000 1.082 14 F CA 1.188 59.181 58.000 -0.013 0.000 1.313 14 F CB -1.382 37.603 39.000 -0.025 0.000 1.024 14 F HN 0.640 nan 8.300 nan 0.000 0.495 15 G N 0.180 108.502 108.800 -0.795 0.000 2.470 15 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.220 15 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.220 15 G C 0.150 174.962 174.900 -0.146 0.000 1.121 15 G CA 0.221 45.037 45.100 -0.474 0.000 0.766 15 G HN 0.403 nan 8.290 nan 0.000 0.553 16 N N 1.316 119.981 118.700 -0.058 0.000 2.452 16 N HA 0.234 4.972 4.740 -0.004 0.000 0.266 16 N C 0.280 175.819 175.510 0.047 0.000 1.175 16 N CA -0.097 52.971 53.050 0.029 0.000 0.945 16 N CB 1.319 39.888 38.487 0.137 0.000 1.063 16 N HN -0.011 nan 8.380 nan 0.000 0.472 17 D N -0.228 120.177 120.400 0.009 0.000 2.271 17 D HA -0.032 4.606 4.640 -0.004 0.000 0.206 17 D C 0.672 176.957 176.300 -0.025 0.000 0.967 17 D CA 1.072 55.076 54.000 0.006 0.000 0.867 17 D CB 0.195 40.994 40.800 -0.002 0.000 0.960 17 D HN 0.612 nan 8.370 nan 0.000 0.509 18 T N -1.816 112.705 114.554 -0.054 0.000 2.883 18 T HA 0.594 4.941 4.350 -0.004 0.000 0.296 18 T C -0.445 174.163 174.700 -0.153 0.000 1.117 18 T CA -0.938 61.097 62.100 -0.108 0.000 1.006 18 T CB 2.390 71.195 68.868 -0.105 0.000 1.191 18 T HN -0.102 nan 8.240 nan 0.000 0.508 19 V N -0.919 118.847 119.914 -0.246 0.000 2.914 19 V HA 0.946 5.063 4.120 -0.004 0.000 0.314 19 V C -0.949 174.969 176.094 -0.293 0.000 1.084 19 V CA -0.981 61.132 62.300 -0.313 0.000 0.963 19 V CB 1.669 33.136 31.823 -0.593 0.000 1.025 19 V HN 0.923 nan 8.190 nan 0.000 0.432 20 V N 4.305 124.072 119.914 -0.245 0.000 2.495 20 V HA 0.541 4.659 4.120 -0.004 0.000 0.298 20 V C -0.217 175.727 176.094 -0.250 0.000 1.031 20 V CA -0.403 61.750 62.300 -0.244 0.000 0.871 20 V CB 1.703 33.440 31.823 -0.144 0.000 0.988 20 V HN 0.818 nan 8.190 nan 0.000 0.432 21 I N 7.012 127.371 120.570 -0.352 0.000 2.330 21 I HA 0.353 4.521 4.170 -0.004 0.000 0.286 21 I C -2.306 173.750 176.117 -0.102 0.000 1.025 21 I CA -1.936 59.200 61.300 -0.274 0.000 1.197 21 I CB 1.825 39.502 38.000 -0.539 0.000 1.358 21 I HN 0.400 nan 8.210 nan 0.000 0.467 22 P HA 0.053 nan 4.420 nan 0.000 0.271 22 P C -0.762 176.564 177.300 0.044 0.000 1.216 22 P CA -0.281 62.821 63.100 0.004 0.000 0.776 22 P CB 1.275 33.110 31.700 0.226 0.000 0.881 23 c N 5.424 123.864 118.600 -0.268 0.000 2.789 23 c HA 0.601 5.169 4.570 -0.004 0.000 0.367 23 c C -1.672 172.224 174.090 -0.323 0.000 1.062 23 c CA -0.483 55.800 56.329 -0.076 0.000 1.297 23 c CB -1.155 41.420 42.510 0.109 0.000 1.794 23 c HN 0.409 nan 8.230 nan 0.000 0.474 24 F N 5.233 125.320 119.950 0.229 0.000 2.496 24 F HA 0.474 5.000 4.527 -0.003 0.000 0.341 24 F C 0.201 175.995 175.800 -0.009 0.000 1.134 24 F CA -0.667 57.395 58.000 0.102 0.000 0.968 24 F CB 1.777 40.822 39.000 0.075 0.000 1.205 24 F HN 0.283 nan 8.300 nan 0.000 0.436 25 V N 2.614 122.497 119.914 -0.051 0.000 2.432 25 V HA 0.138 4.256 4.120 -0.004 0.000 0.271 25 V C 1.029 177.032 176.094 -0.152 0.000 1.046 25 V CA 0.087 62.145 62.300 -0.403 0.000 0.945 25 V CB 1.185 32.721 31.823 -0.478 0.000 0.992 25 V HN 0.940 nan 8.190 nan 0.000 0.471 26 T N 0.057 114.522 114.554 -0.150 0.000 3.081 26 T HA -0.009 4.339 4.350 -0.004 0.000 0.255 26 T C 0.793 175.454 174.700 -0.065 0.000 1.113 26 T CA 0.510 62.573 62.100 -0.061 0.000 1.082 26 T CB -0.243 68.609 68.868 -0.027 0.000 0.939 26 T HN 0.678 nan 8.240 nan 0.000 0.506 27 N N 0.298 118.938 118.700 -0.099 0.000 2.553 27 N HA 0.302 5.039 4.740 -0.004 0.000 0.298 27 N C -0.509 174.959 175.510 -0.069 0.000 1.596 27 N CA -0.599 52.410 53.050 -0.068 0.000 0.910 27 N CB -0.101 38.353 38.487 -0.056 0.000 1.336 27 N HN 0.235 nan 8.380 nan 0.000 0.497 28 M N 0.646 120.205 119.600 -0.068 0.000 2.245 28 M HA 0.117 4.595 4.480 -0.004 0.000 0.344 28 M C 0.978 177.264 176.300 -0.023 0.000 1.170 28 M CA 0.818 56.088 55.300 -0.049 0.000 1.135 28 M CB 0.713 33.292 32.600 -0.034 0.000 1.574 28 M HN 0.289 nan 8.290 nan 0.000 0.452 29 E N 1.912 122.104 120.200 -0.013 0.000 2.414 29 E HA 0.302 4.649 4.350 -0.004 0.000 0.208 29 E C -0.178 176.426 176.600 0.007 0.000 0.820 29 E CA -0.033 56.365 56.400 -0.003 0.000 1.143 29 E CB 0.515 30.213 29.700 -0.004 0.000 1.150 29 E HN 0.802 nan 8.360 nan 0.000 0.540 30 A N 1.801 124.629 122.820 0.015 0.000 2.548 30 A HA -0.029 4.289 4.320 -0.004 0.000 0.247 30 A C 0.719 178.320 177.584 0.028 0.000 1.067 30 A CA 0.304 52.357 52.037 0.027 0.000 0.757 30 A CB 0.272 19.298 19.000 0.043 0.000 0.996 30 A HN 0.084 nan 8.150 nan 0.000 0.504 31 Q N 1.033 120.849 119.800 0.027 0.000 2.247 31 Q HA 0.137 4.475 4.340 -0.004 0.000 0.204 31 Q C -0.274 175.745 176.000 0.031 0.000 0.872 31 Q CA 0.149 55.967 55.803 0.025 0.000 0.951 31 Q CB 0.337 29.086 28.738 0.018 0.000 1.099 31 Q HN 0.775 nan 8.270 nan 0.000 0.501 32 N N -0.002 118.724 118.700 0.043 0.000 2.369 32 N HA 0.039 4.777 4.740 -0.004 0.000 0.287 32 N C 0.352 175.912 175.510 0.083 0.000 1.067 32 N CA 0.177 53.260 53.050 0.054 0.000 0.888 32 N CB 1.778 40.293 38.487 0.046 0.000 1.616 32 N HN -0.063 nan 8.380 nan 0.000 0.482 33 T N -0.828 113.791 114.554 0.108 0.000 3.113 33 T HA -0.040 4.308 4.350 -0.004 0.000 0.263 33 T C 1.404 176.254 174.700 0.250 0.000 1.143 33 T CA 1.112 63.327 62.100 0.191 0.000 1.090 33 T CB -0.268 68.704 68.868 0.173 0.000 0.922 33 T HN 0.452 nan 8.240 nan 0.000 0.521 34 T N 2.344 116.989 114.554 0.151 0.000 2.897 34 T HA -0.065 4.283 4.350 -0.004 0.000 0.271 34 T C 1.312 176.047 174.700 0.058 0.000 1.084 34 T CA 1.393 63.546 62.100 0.089 0.000 1.123 34 T CB -0.257 68.646 68.868 0.059 0.000 0.865 34 T HN 0.628 nan 8.240 nan 0.000 0.496 35 E N 0.212 120.458 120.200 0.078 0.000 2.465 35 E HA 0.203 4.551 4.350 -0.004 0.000 0.195 35 E C -0.526 176.129 176.600 0.091 0.000 1.028 35 E CA -0.204 56.234 56.400 0.064 0.000 0.899 35 E CB 0.695 30.426 29.700 0.050 0.000 1.032 35 E HN 0.206 nan 8.360 nan 0.000 0.468 36 V N 0.770 120.768 119.914 0.139 0.000 2.667 36 V HA 0.361 4.479 4.120 -0.004 0.000 0.308 36 V C -1.021 175.184 176.094 0.184 0.000 1.048 36 V CA -0.959 61.456 62.300 0.192 0.000 0.928 36 V CB 1.337 33.310 31.823 0.251 0.000 1.004 36 V HN 0.082 nan 8.190 nan 0.000 0.444 37 Y N 2.545 122.885 120.300 0.066 0.000 2.331 37 Y HA 0.677 5.225 4.550 -0.003 0.000 0.326 37 Y C -0.703 175.260 175.900 0.105 0.000 1.020 37 Y CA -0.590 57.513 58.100 0.006 0.000 1.136 37 Y CB 1.840 40.267 38.460 -0.056 0.000 1.157 37 Y HN 0.448 nan 8.280 nan 0.000 0.444 38 V N 5.993 125.983 119.914 0.128 0.000 2.630 38 V HA 0.527 4.645 4.120 -0.004 0.000 0.305 38 V C -0.735 175.438 176.094 0.132 0.000 1.046 38 V CA -0.975 61.449 62.300 0.207 0.000 0.934 38 V CB 1.801 33.835 31.823 0.352 0.000 1.003 38 V HN 0.667 nan 8.190 nan 0.000 0.451 39 K N 2.832 123.317 120.400 0.143 0.000 2.615 39 K HA 0.366 4.683 4.320 -0.004 0.000 0.249 39 K C -2.181 174.443 176.600 0.039 0.000 0.977 39 K CA -0.487 55.886 56.287 0.144 0.000 0.833 39 K CB 1.348 33.964 32.500 0.192 0.000 1.208 39 K HN 0.641 nan 8.250 nan 0.000 0.443 40 W N 3.707 125.078 121.300 0.119 0.000 2.478 40 W HA 0.448 5.106 4.660 -0.004 0.000 0.318 40 W C -0.058 176.501 176.519 0.067 0.000 1.062 40 W CA -0.479 56.925 57.345 0.099 0.000 1.210 40 W CB 1.595 31.109 29.460 0.091 0.000 1.325 40 W HN 0.270 nan 8.180 nan 0.000 0.496 41 K N 2.553 123.131 120.400 0.296 0.000 2.259 41 K HA 0.640 4.957 4.320 -0.004 0.000 0.249 41 K C -1.728 175.011 176.600 0.233 0.000 0.942 41 K CA -1.137 55.261 56.287 0.185 0.000 0.816 41 K CB 2.175 34.721 32.500 0.076 0.000 1.155 41 K HN 0.312 nan 8.250 nan 0.000 0.428 42 F N 2.582 122.491 119.950 -0.068 0.000 2.653 42 F HA 0.232 4.757 4.527 -0.003 0.000 0.327 42 F C -0.935 174.814 175.800 -0.085 0.000 1.195 42 F CA -0.683 57.196 58.000 -0.203 0.000 0.993 42 F CB 0.915 39.715 39.000 -0.333 0.000 1.259 42 F HN 0.564 nan 8.300 nan 0.000 0.478 43 K N 4.911 124.946 120.400 -0.608 0.000 3.257 43 K HA -0.171 4.147 4.320 -0.004 0.000 0.270 43 K C 0.971 177.444 176.600 -0.211 0.000 0.984 43 K CA 0.943 56.941 56.287 -0.481 0.000 0.739 43 K CB -1.533 30.545 32.500 -0.704 0.000 1.351 43 K HN 1.504 nan 8.250 nan 0.000 0.463 44 G N -0.441 108.284 108.800 -0.125 0.000 2.284 44 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.247 44 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.247 44 G C 0.164 175.053 174.900 -0.017 0.000 1.012 44 G CA 0.592 45.657 45.100 -0.058 0.000 0.618 44 G HN 0.398 nan 8.290 nan 0.000 0.521 45 R N 0.791 121.292 120.500 0.002 0.000 2.540 45 R HA 0.451 4.789 4.340 -0.004 0.000 0.287 45 R C -1.150 175.186 176.300 0.060 0.000 0.980 45 R CA -0.820 55.306 56.100 0.043 0.000 0.966 45 R CB 0.711 31.058 30.300 0.078 0.000 1.106 45 R HN 0.083 nan 8.270 nan 0.000 0.480 46 D N 2.854 123.288 120.400 0.056 0.000 2.344 46 D HA 0.060 4.698 4.640 -0.004 0.000 0.253 46 D C 0.962 177.286 176.300 0.039 0.000 1.255 46 D CA 0.101 54.137 54.000 0.060 0.000 0.894 46 D CB 0.773 41.604 40.800 0.052 0.000 1.067 46 D HN 0.423 nan 8.370 nan 0.000 0.492 47 I N 0.289 120.858 120.570 -0.001 0.000 3.941 47 I HA 0.258 4.426 4.170 -0.004 0.000 0.321 47 I C -0.245 175.822 176.117 -0.083 0.000 1.284 47 I CA -0.062 61.122 61.300 -0.193 0.000 1.226 47 I CB -0.000 37.502 38.000 -0.830 0.000 1.045 47 I HN 0.121 nan 8.210 nan 0.000 0.420 48 Y N 1.437 121.707 120.300 -0.049 0.000 2.390 48 Y HA 0.601 5.149 4.550 -0.003 0.000 0.324 48 Y C -1.285 174.680 175.900 0.108 0.000 1.151 48 Y CA -0.848 57.257 58.100 0.009 0.000 1.053 48 Y CB 1.391 39.817 38.460 -0.057 0.000 1.277 48 Y HN 0.127 nan 8.280 nan 0.000 0.432 49 T N 3.360 117.481 114.554 -0.722 0.000 2.861 49 T HA 0.580 4.928 4.350 -0.004 0.000 0.287 49 T C -1.494 172.709 174.700 -0.829 0.000 1.003 49 T CA -0.578 61.176 62.100 -0.577 0.000 0.977 49 T CB 1.793 70.482 68.868 -0.299 0.000 0.996 49 T HN 0.533 nan 8.240 nan 0.000 0.448 50 F N 2.597 122.130 119.950 -0.694 0.000 2.427 50 F HA 0.547 5.073 4.527 -0.003 0.000 0.348 50 F C -0.903 174.499 175.800 -0.663 0.000 1.125 50 F CA -1.281 56.432 58.000 -0.479 0.000 0.989 50 F CB 1.336 40.269 39.000 -0.112 0.000 1.165 50 F HN 0.597 nan 8.300 nan 0.000 0.442 51 D N 4.193 123.885 120.400 -1.179 0.000 2.359 51 D HA 0.285 4.923 4.640 -0.004 0.000 0.230 51 D C 1.116 176.730 176.300 -1.144 0.000 1.118 51 D CA 0.098 53.493 54.000 -1.009 0.000 0.844 51 D CB 1.778 42.323 40.800 -0.424 0.000 1.059 51 D HN 0.792 nan 8.370 nan 0.000 0.493 52 G N 3.038 111.245 108.800 -0.987 0.000 2.418 52 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.217 52 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.217 52 G C 1.394 176.162 174.900 -0.220 0.000 1.158 52 G CA 0.932 45.697 45.100 -0.559 0.000 0.771 52 G HN 0.594 nan 8.290 nan 0.000 0.545 53 A N 0.504 123.242 122.820 -0.137 0.000 1.908 53 A HA 0.100 4.418 4.320 -0.004 0.000 0.218 53 A C 2.170 179.715 177.584 -0.066 0.000 1.181 53 A CA 1.187 53.188 52.037 -0.060 0.000 0.627 53 A CB -0.325 18.662 19.000 -0.022 0.000 0.818 53 A HN 0.354 nan 8.150 nan 0.000 0.445 54 L N -0.969 120.191 121.223 -0.106 0.000 2.653 54 L HA 0.110 4.447 4.340 -0.004 0.000 0.231 54 L C 0.588 177.407 176.870 -0.085 0.000 1.153 54 L CA 0.030 54.823 54.840 -0.079 0.000 0.933 54 L CB -0.516 41.503 42.059 -0.068 0.000 1.175 54 L HN 0.489 nan 8.230 nan 0.000 0.473 55 N N 2.440 121.069 118.700 -0.118 0.000 2.702 55 N HA -0.260 4.478 4.740 -0.004 0.000 0.255 55 N C -0.049 175.488 175.510 0.045 0.000 0.983 55 N CA 0.899 53.953 53.050 0.006 0.000 0.768 55 N CB -0.659 37.874 38.487 0.076 0.000 0.918 55 N HN 0.492 nan 8.380 nan 0.000 0.540 56 K N 0.124 120.474 120.400 -0.085 0.000 2.545 56 K HA 0.516 4.833 4.320 -0.004 0.000 0.252 56 K C -1.015 175.559 176.600 -0.043 0.000 0.948 56 K CA -0.658 55.603 56.287 -0.044 0.000 0.827 56 K CB 1.020 33.466 32.500 -0.091 0.000 1.128 56 K HN 0.063 nan 8.250 nan 0.000 0.429 57 S N 1.730 117.468 115.700 0.063 0.000 2.617 57 S HA 0.595 5.062 4.470 -0.004 0.000 0.283 57 S C -0.935 173.607 174.600 -0.097 0.000 1.189 57 S CA -0.465 57.724 58.200 -0.019 0.000 1.036 57 S CB 1.741 65.047 63.200 0.178 0.000 1.014 57 S HN 0.669 nan 8.310 nan 0.000 0.522 58 T N 1.565 115.975 114.554 -0.240 0.000 2.956 58 T HA 0.615 4.962 4.350 -0.004 0.000 0.312 58 T C -1.081 173.569 174.700 -0.083 0.000 1.151 58 T CA -0.685 61.341 62.100 -0.124 0.000 1.024 58 T CB 1.450 70.244 68.868 -0.122 0.000 1.140 58 T HN 0.612 nan 8.240 nan 0.000 0.473 59 V N 0.444 120.378 119.914 0.034 0.000 2.971 59 V HA 0.911 5.028 4.120 -0.004 0.000 0.309 59 V C -2.838 173.315 176.094 0.099 0.000 1.130 59 V CA -2.413 59.947 62.300 0.101 0.000 0.964 59 V CB 1.653 33.580 31.823 0.173 0.000 1.029 59 V HN 0.720 nan 8.190 nan 0.000 0.427 60 P HA 0.383 nan 4.420 nan 0.000 0.281 60 P C 0.810 178.204 177.300 0.158 0.000 1.249 60 P CA -0.115 63.068 63.100 0.138 0.000 0.810 60 P CB 1.379 33.178 31.700 0.166 0.000 1.008 61 T N 0.186 114.810 114.554 0.117 0.000 2.737 61 T HA -0.200 4.147 4.350 -0.004 0.000 0.269 61 T C 1.331 176.093 174.700 0.103 0.000 1.040 61 T CA 2.063 64.221 62.100 0.096 0.000 1.142 61 T CB -0.722 68.189 68.868 0.072 0.000 0.861 61 T HN 0.674 nan 8.240 nan 0.000 0.456 62 D N 0.318 120.795 120.400 0.127 0.000 2.218 62 D HA -0.137 4.501 4.640 -0.004 0.000 0.204 62 D C 0.412 176.706 176.300 -0.009 0.000 0.976 62 D CA 0.762 54.821 54.000 0.098 0.000 0.853 62 D CB -0.371 40.530 40.800 0.168 0.000 0.939 62 D HN 0.396 nan 8.370 nan 0.000 0.481 63 F N 1.219 121.188 119.950 0.032 0.000 2.434 63 F HA 0.268 4.793 4.527 -0.004 0.000 0.316 63 F C 1.479 177.283 175.800 0.007 0.000 1.222 63 F CA -0.574 57.415 58.000 -0.018 0.000 1.207 63 F CB 1.113 40.066 39.000 -0.079 0.000 1.466 63 F HN -0.209 nan 8.300 nan 0.000 0.545 64 S N -0.486 115.288 115.700 0.123 0.000 2.387 64 S HA -0.153 4.315 4.470 -0.004 0.000 0.226 64 S C 2.135 176.774 174.600 0.065 0.000 1.026 64 S CA 1.412 59.664 58.200 0.086 0.000 0.972 64 S CB -0.115 63.113 63.200 0.048 0.000 0.814 64 S HN 0.570 nan 8.310 nan 0.000 0.477 65 S N 1.394 117.118 115.700 0.040 0.000 2.593 65 S HA 0.443 4.911 4.470 -0.004 0.000 0.217 65 S C 0.651 175.227 174.600 -0.039 0.000 0.966 65 S CA -0.067 58.129 58.200 -0.007 0.000 0.914 65 S CB -0.291 62.888 63.200 -0.036 0.000 0.776 65 S HN 0.421 nan 8.310 nan 0.000 0.523 66 A N 2.229 125.055 122.820 0.009 0.000 2.524 66 A HA 0.504 4.822 4.320 -0.004 0.000 0.250 66 A C 0.272 177.714 177.584 -0.236 0.000 1.078 66 A CA -0.318 51.653 52.037 -0.110 0.000 0.761 66 A CB -0.103 18.893 19.000 -0.007 0.000 1.012 66 A HN 0.772 nan 8.150 nan 0.000 0.500 67 K N 1.592 121.679 120.400 -0.522 0.000 2.597 67 K HA 0.706 5.024 4.320 -0.004 0.000 0.282 67 K C -0.893 175.253 176.600 -0.758 0.000 0.975 67 K CA -0.792 55.106 56.287 -0.647 0.000 0.867 67 K CB 1.153 33.494 32.500 -0.266 0.000 1.465 67 K HN 0.767 nan 8.250 nan 0.000 0.417 68 I N -2.564 117.606 120.570 -0.668 0.000 2.910 68 I HA 0.502 4.670 4.170 -0.004 0.000 0.310 68 I C -0.770 175.198 176.117 -0.249 0.000 1.043 68 I CA -0.861 60.203 61.300 -0.392 0.000 1.053 68 I CB 2.188 40.036 38.000 -0.254 0.000 1.242 68 I HN 0.801 nan 8.210 nan 0.000 0.452 69 E N 2.376 122.460 120.200 -0.193 0.000 1.941 69 E HA 0.223 4.571 4.350 -0.004 0.000 0.275 69 E C 0.502 176.999 176.600 -0.172 0.000 1.113 69 E CA -0.377 55.931 56.400 -0.153 0.000 0.878 69 E CB 1.161 30.795 29.700 -0.110 0.000 1.070 69 E HN 0.642 nan 8.360 nan 0.000 0.399 70 V N 3.343 123.111 119.914 -0.243 0.000 2.469 70 V HA -0.318 3.799 4.120 -0.004 0.000 0.251 70 V C 2.237 178.196 176.094 -0.224 0.000 1.064 70 V CA 2.229 64.298 62.300 -0.385 0.000 1.066 70 V CB -0.576 30.893 31.823 -0.590 0.000 0.667 70 V HN 0.764 nan 8.190 nan 0.000 0.461 71 S N -0.343 115.276 115.700 -0.134 0.000 2.382 71 S HA -0.248 4.220 4.470 -0.004 0.000 0.228 71 S C 1.768 176.343 174.600 -0.042 0.000 1.027 71 S CA 1.046 59.205 58.200 -0.068 0.000 0.991 71 S CB -0.415 62.756 63.200 -0.047 0.000 0.823 71 S HN 0.603 nan 8.310 nan 0.000 0.469 72 Q N 0.999 120.771 119.800 -0.046 0.000 2.488 72 Q HA 0.241 4.579 4.340 -0.004 0.000 0.211 72 Q C 2.044 178.047 176.000 0.004 0.000 0.967 72 Q CA 0.283 56.080 55.803 -0.010 0.000 0.926 72 Q CB -0.589 28.145 28.738 -0.006 0.000 0.992 72 Q HN 0.602 nan 8.270 nan 0.000 0.506 73 L N -0.029 121.184 121.223 -0.016 0.000 2.127 73 L HA -0.193 4.145 4.340 -0.004 0.000 0.211 73 L C 2.147 179.035 176.870 0.031 0.000 1.089 73 L CA 0.929 55.778 54.840 0.015 0.000 0.757 73 L CB -0.518 41.558 42.059 0.027 0.000 0.899 73 L HN 0.237 nan 8.230 nan 0.000 0.434 74 L N -0.386 120.852 121.223 0.025 0.000 2.265 74 L HA -0.200 4.137 4.340 -0.004 0.000 0.215 74 L C 2.085 178.971 176.870 0.028 0.000 1.117 74 L CA 1.205 56.061 54.840 0.027 0.000 0.782 74 L CB -0.380 41.692 42.059 0.022 0.000 0.914 74 L HN 0.251 nan 8.230 nan 0.000 0.441 75 K N -0.228 120.195 120.400 0.039 0.000 2.404 75 K HA 0.149 4.467 4.320 -0.004 0.000 0.194 75 K C 1.197 177.843 176.600 0.078 0.000 1.023 75 K CA 0.533 56.852 56.287 0.054 0.000 1.094 75 K CB 0.426 32.968 32.500 0.070 0.000 0.841 75 K HN 0.348 nan 8.250 nan 0.000 0.523 76 G N 2.268 111.104 108.800 0.060 0.000 2.159 76 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.256 76 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.256 76 G C -0.413 174.543 174.900 0.093 0.000 0.977 76 G CA 0.139 45.269 45.100 0.049 0.000 0.652 76 G HN 0.377 nan 8.290 nan 0.000 0.531 77 D N 0.666 121.128 120.400 0.103 0.000 2.365 77 D HA 0.640 5.278 4.640 -0.004 0.000 0.237 77 D C 0.897 177.159 176.300 -0.063 0.000 1.190 77 D CA 0.396 54.389 54.000 -0.010 0.000 0.867 77 D CB 0.602 41.466 40.800 0.106 0.000 1.050 77 D HN 0.513 nan 8.370 nan 0.000 0.491 78 A N 3.000 125.773 122.820 -0.078 0.000 2.574 78 A HA 0.225 4.543 4.320 -0.004 0.000 0.283 78 A C 0.693 178.380 177.584 0.171 0.000 1.270 78 A CA -0.439 51.642 52.037 0.073 0.000 0.945 78 A CB 0.011 19.096 19.000 0.141 0.000 1.127 78 A HN 0.398 nan 8.150 nan 0.000 0.522 79 S N 0.273 115.925 115.700 -0.080 0.000 2.552 79 S HA 0.246 4.713 4.470 -0.004 0.000 0.289 79 S C -0.145 174.300 174.600 -0.257 0.000 1.304 79 S CA 0.040 58.171 58.200 -0.115 0.000 1.063 79 S CB 0.614 63.639 63.200 -0.292 0.000 0.848 79 S HN 0.457 nan 8.310 nan 0.000 0.499 80 L N 4.080 124.940 121.223 -0.605 0.000 2.292 80 L HA 0.418 4.756 4.340 -0.004 0.000 0.284 80 L C -0.248 176.218 176.870 -0.674 0.000 1.065 80 L CA 0.313 54.566 54.840 -0.979 0.000 0.806 80 L CB 0.509 41.420 42.059 -1.913 0.000 1.175 80 L HN 0.521 nan 8.230 nan 0.000 0.431 81 K N 7.164 127.235 120.400 -0.548 0.000 2.270 81 K HA 0.723 5.041 4.320 -0.004 0.000 0.255 81 K C -0.837 175.554 176.600 -0.348 0.000 0.936 81 K CA -0.587 55.466 56.287 -0.389 0.000 0.809 81 K CB 2.028 34.356 32.500 -0.287 0.000 1.131 81 K HN 0.763 nan 8.250 nan 0.000 0.427 82 M N -0.495 118.932 119.600 -0.290 0.000 2.578 82 M HA 0.423 4.901 4.480 -0.004 0.000 0.276 82 M C -1.659 174.534 176.300 -0.178 0.000 1.245 82 M CA -1.008 54.169 55.300 -0.204 0.000 0.871 82 M CB 1.806 34.305 32.600 -0.167 0.000 1.722 82 M HN 0.202 nan 8.290 nan 0.000 0.473 83 D N 2.103 122.430 120.400 -0.121 0.000 2.368 83 D HA 0.122 4.760 4.640 -0.004 0.000 0.240 83 D C 0.895 177.131 176.300 -0.107 0.000 1.169 83 D CA -0.036 53.906 54.000 -0.097 0.000 0.906 83 D CB 1.135 41.899 40.800 -0.059 0.000 1.187 83 D HN 0.728 nan 8.370 nan 0.000 0.435 84 K N -0.350 120.010 120.400 -0.067 0.000 2.160 84 K HA -0.175 4.142 4.320 -0.004 0.000 0.206 84 K C 1.430 178.034 176.600 0.007 0.000 1.047 84 K CA 1.431 57.710 56.287 -0.014 0.000 0.930 84 K CB -0.199 32.346 32.500 0.076 0.000 0.720 84 K HN 0.192 nan 8.250 nan 0.000 0.450 85 S N 1.906 117.596 115.700 -0.016 0.000 2.356 85 S HA -0.148 4.320 4.470 -0.004 0.000 0.223 85 S C 1.420 175.980 174.600 -0.068 0.000 1.032 85 S CA 1.570 59.754 58.200 -0.027 0.000 1.005 85 S CB -0.369 62.814 63.200 -0.029 0.000 0.867 85 S HN 0.379 nan 8.310 nan 0.000 0.449 86 D N 1.881 122.232 120.400 -0.083 0.000 2.183 86 D HA 0.129 4.766 4.640 -0.004 0.000 0.203 86 D C 2.144 178.397 176.300 -0.079 0.000 0.969 86 D CA 1.053 54.985 54.000 -0.114 0.000 0.842 86 D CB -0.580 40.148 40.800 -0.121 0.000 0.957 86 D HN 0.391 nan 8.370 nan 0.000 0.484 87 A N 1.143 123.903 122.820 -0.101 0.000 1.834 87 A HA -0.180 4.138 4.320 -0.004 0.000 0.216 87 A C 2.520 180.151 177.584 0.078 0.000 1.203 87 A CA 2.678 54.635 52.037 -0.134 0.000 0.621 87 A CB -1.213 17.503 19.000 -0.474 0.000 0.841 87 A HN 0.196 nan 8.150 nan 0.000 0.446 88 V N -0.743 119.280 119.914 0.182 0.000 2.380 88 V HA -0.244 3.874 4.120 -0.004 0.000 0.251 88 V C 2.256 178.363 176.094 0.021 0.000 1.063 88 V CA 2.801 65.223 62.300 0.202 0.000 1.055 88 V CB -1.711 30.188 31.823 0.126 0.000 0.657 88 V HN 0.769 nan 8.190 nan 0.000 0.455 89 S N -0.431 115.169 115.700 -0.166 0.000 2.607 89 S HA -0.003 4.465 4.470 -0.004 0.000 0.224 89 S C 0.832 175.069 174.600 -0.604 0.000 0.969 89 S CA 0.866 58.822 58.200 -0.407 0.000 0.927 89 S CB -0.732 62.113 63.200 -0.591 0.000 0.772 89 S HN 0.901 nan 8.310 nan 0.000 0.533 90 H N 1.635 120.674 119.070 -0.051 0.000 2.901 90 H HA 0.277 4.831 4.556 -0.004 0.000 0.227 90 H C -0.111 175.196 175.328 -0.036 0.000 1.390 90 H CA -0.305 55.648 56.048 -0.158 0.000 1.120 90 H CB 0.213 29.659 29.762 -0.527 0.000 2.131 90 H HN 0.370 nan 8.280 nan 0.000 0.549 91 T N -1.337 113.380 114.554 0.272 0.000 2.868 91 T HA 0.626 4.974 4.350 -0.004 0.000 0.292 91 T C 1.108 176.063 174.700 0.424 0.000 1.028 91 T CA 0.155 62.464 62.100 0.347 0.000 1.059 91 T CB 1.795 70.837 68.868 0.290 0.000 0.991 91 T HN 0.653 nan 8.240 nan 0.000 0.531 92 G N 1.478 110.517 108.800 0.399 0.000 2.342 92 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.220 92 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.220 92 G C -1.131 173.977 174.900 0.346 0.000 1.243 92 G CA -0.968 44.339 45.100 0.345 0.000 1.083 92 G HN 0.891 nan 8.290 nan 0.000 0.500 93 N N 0.666 119.500 118.700 0.223 0.000 2.411 93 N HA 0.449 5.187 4.740 -0.004 0.000 0.259 93 N C -1.081 174.524 175.510 0.158 0.000 1.103 93 N CA 0.402 53.562 53.050 0.183 0.000 0.954 93 N CB 0.580 39.118 38.487 0.084 0.000 1.085 93 N HN 0.371 nan 8.380 nan 0.000 0.485 94 Y N 0.415 120.894 120.300 0.299 0.000 2.360 94 Y HA 0.246 4.794 4.550 -0.003 0.000 0.337 94 Y C 0.769 176.786 175.900 0.196 0.000 1.039 94 Y CA -0.470 57.836 58.100 0.343 0.000 1.109 94 Y CB 1.597 40.318 38.460 0.435 0.000 1.201 94 Y HN 0.220 nan 8.280 nan 0.000 0.458 95 T N 2.621 117.324 114.554 0.249 0.000 2.779 95 T HA 0.252 4.600 4.350 -0.004 0.000 0.280 95 T C -0.973 173.544 174.700 -0.304 0.000 0.987 95 T CA -0.525 61.555 62.100 -0.034 0.000 0.966 95 T CB 0.477 69.309 68.868 -0.060 0.000 0.933 95 T HN 0.748 nan 8.240 nan 0.000 0.442 96 c N 4.604 122.761 118.600 -0.739 0.000 2.273 96 c HA 0.556 5.124 4.570 -0.004 0.000 0.328 96 c C 0.124 173.828 174.090 -0.644 0.000 1.275 96 c CA -0.561 55.006 56.329 -1.270 0.000 1.704 96 c CB -0.693 40.774 42.510 -1.739 0.000 2.326 96 c HN 0.971 nan 8.230 nan 0.000 0.517 97 E N 4.685 124.635 120.200 -0.416 0.000 2.165 97 E HA 0.597 4.945 4.350 -0.004 0.000 0.266 97 E C -1.433 175.174 176.600 0.012 0.000 0.889 97 E CA -0.355 55.960 56.400 -0.141 0.000 0.756 97 E CB 1.727 31.381 29.700 -0.075 0.000 1.131 97 E HN 0.657 nan 8.360 nan 0.000 0.411 98 V N 3.631 123.643 119.914 0.163 0.000 2.495 98 V HA 0.419 4.537 4.120 -0.004 0.000 0.298 98 V C -0.207 175.976 176.094 0.148 0.000 1.031 98 V CA -0.580 61.825 62.300 0.176 0.000 0.871 98 V CB 1.959 33.883 31.823 0.168 0.000 0.988 98 V HN 0.712 nan 8.190 nan 0.000 0.432 99 T N 3.843 118.485 114.554 0.147 0.000 2.841 99 T HA 0.458 4.806 4.350 -0.004 0.000 0.283 99 T C -0.594 174.162 174.700 0.093 0.000 1.000 99 T CA -0.627 61.529 62.100 0.093 0.000 0.977 99 T CB 1.538 70.434 68.868 0.046 0.000 0.979 99 T HN 0.697 nan 8.240 nan 0.000 0.446 100 E N 2.665 122.897 120.200 0.053 0.000 2.109 100 E HA 0.366 4.714 4.350 -0.004 0.000 0.278 100 E C -0.251 176.366 176.600 0.029 0.000 0.954 100 E CA -0.483 55.945 56.400 0.046 0.000 0.779 100 E CB 1.210 30.927 29.700 0.028 0.000 1.093 100 E HN 0.449 nan 8.360 nan 0.000 0.401 101 L N 2.106 123.349 121.223 0.034 0.000 2.464 101 L HA 0.148 4.485 4.340 -0.004 0.000 0.264 101 L C 0.789 177.663 176.870 0.006 0.000 1.199 101 L CA -0.357 54.491 54.840 0.013 0.000 0.818 101 L CB 0.220 42.290 42.059 0.019 0.000 1.102 101 L HN 0.486 nan 8.230 nan 0.000 0.473 102 T N 2.224 116.775 114.554 -0.005 0.000 2.946 102 T HA 0.082 4.430 4.350 -0.004 0.000 0.312 102 T C 0.207 174.908 174.700 0.001 0.000 1.066 102 T CA 0.130 62.227 62.100 -0.005 0.000 1.138 102 T CB 0.096 68.957 68.868 -0.011 0.000 1.014 102 T HN 0.440 nan 8.240 nan 0.000 0.544 103 R N 1.816 122.317 120.500 0.002 0.000 2.740 103 R HA 0.525 4.863 4.340 -0.004 0.000 0.282 103 R C -0.237 176.064 176.300 0.002 0.000 0.969 103 R CA -0.871 55.231 56.100 0.004 0.000 0.918 103 R CB 2.091 32.396 30.300 0.008 0.000 1.175 103 R HN 0.849 nan 8.270 nan 0.000 0.464 104 E N 0.018 120.219 120.200 0.002 0.000 2.446 104 E HA 0.792 5.140 4.350 -0.004 0.000 0.276 104 E C -0.817 175.784 176.600 0.002 0.000 0.969 104 E CA -1.230 55.170 56.400 0.001 0.000 0.800 104 E CB 2.242 31.942 29.700 -0.001 0.000 1.341 104 E HN 0.639 nan 8.360 nan 0.000 0.460 105 G N -0.034 108.768 108.800 0.002 0.000 2.576 105 G HA2 0.513 4.470 3.960 -0.004 0.000 0.290 105 G HA3 0.513 4.470 3.960 -0.004 0.000 0.290 105 G C -1.796 173.105 174.900 0.002 0.000 1.442 105 G CA -0.647 44.455 45.100 0.003 0.000 0.792 105 G HN 0.774 nan 8.290 nan 0.000 0.491 106 E N -1.298 118.903 120.200 0.002 0.000 2.413 106 E HA 0.743 5.090 4.350 -0.004 0.000 0.277 106 E C -1.662 174.940 176.600 0.003 0.000 0.958 106 E CA -0.879 55.523 56.400 0.002 0.000 0.779 106 E CB 2.425 32.126 29.700 0.002 0.000 1.278 106 E HN 0.533 nan 8.360 nan 0.000 0.456 107 T N 0.799 115.355 114.554 0.003 0.000 2.883 107 T HA 0.591 4.939 4.350 -0.004 0.000 0.301 107 T C -1.506 173.196 174.700 0.004 0.000 1.158 107 T CA -0.582 61.520 62.100 0.003 0.000 1.007 107 T CB 1.169 70.039 68.868 0.004 0.000 1.186 107 T HN 0.473 nan 8.240 nan 0.000 0.499 108 I N 3.167 123.740 120.570 0.004 0.000 2.465 108 I HA 0.561 4.728 4.170 -0.004 0.000 0.291 108 I C -1.174 174.946 176.117 0.005 0.000 1.014 108 I CA -0.819 60.484 61.300 0.005 0.000 1.093 108 I CB 1.835 39.838 38.000 0.004 0.000 1.267 108 I HN 0.461 nan 8.210 nan 0.000 0.431 109 I N 5.184 125.758 120.570 0.007 0.000 2.498 109 I HA 0.319 4.487 4.170 -0.004 0.000 0.290 109 I C -0.143 175.980 176.117 0.010 0.000 1.032 109 I CA -0.506 60.799 61.300 0.008 0.000 1.073 109 I CB 1.792 39.797 38.000 0.008 0.000 1.251 109 I HN 0.481 nan 8.210 nan 0.000 0.426 110 E N 4.984 125.190 120.200 0.011 0.000 2.229 110 E HA 0.392 4.739 4.350 -0.004 0.000 0.283 110 E C -1.276 175.335 176.600 0.019 0.000 1.030 110 E CA -0.813 55.595 56.400 0.014 0.000 0.836 110 E CB 1.191 30.899 29.700 0.014 0.000 1.068 110 E HN 0.502 nan 8.360 nan 0.000 0.401 111 L N 5.137 126.374 121.223 0.024 0.000 2.265 111 L HA 0.333 4.670 4.340 -0.004 0.000 0.288 111 L C -1.026 175.873 176.870 0.048 0.000 1.058 111 L CA 0.087 54.948 54.840 0.035 0.000 0.809 111 L CB 0.623 42.703 42.059 0.036 0.000 1.179 111 L HN 0.416 nan 8.230 nan 0.000 0.429 112 K N 4.701 125.133 120.400 0.054 0.000 2.259 112 K HA 0.349 4.667 4.320 -0.004 0.000 0.252 112 K C -1.635 175.030 176.600 0.108 0.000 0.936 112 K CA -0.732 55.595 56.287 0.067 0.000 0.810 112 K CB 2.111 34.630 32.500 0.032 0.000 1.143 112 K HN 0.431 nan 8.250 nan 0.000 0.427 113 Y N 2.055 122.355 120.300 -0.000 0.000 2.342 113 Y HA 0.343 4.891 4.550 -0.004 0.000 0.334 113 Y C -0.558 175.342 175.900 -0.000 0.000 1.067 113 Y CA -0.771 57.329 58.100 -0.000 0.000 1.128 113 Y CB 1.247 39.706 38.460 -0.000 0.000 1.200 113 Y HN 0.497 nan 8.280 nan 0.000 0.464 114 R N 4.983 125.050 120.500 -0.721 0.000 2.437 114 R HA 0.617 4.955 4.340 -0.004 0.000 0.310 114 R C -1.866 174.008 176.300 -0.710 0.000 0.955 114 R CA -0.740 55.058 56.100 -0.503 0.000 0.851 114 R CB 1.177 31.311 30.300 -0.277 0.000 1.161 114 R HN 0.607 nan 8.270 nan 0.000 0.446 115 V N 5.717 125.431 119.914 -0.332 0.000 2.415 115 V HA 0.096 4.213 4.120 -0.004 0.000 0.267 115 V C 0.695 176.717 176.094 -0.118 0.000 1.042 115 V CA -0.256 61.953 62.300 -0.152 0.000 1.000 115 V CB 0.921 32.756 31.823 0.020 0.000 1.015 115 V HN 0.581 nan 8.190 nan 0.000 0.478 116 V N 0.000 119.850 119.914 -0.107 0.000 2.409 116 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 116 V CA 0.000 62.257 62.300 -0.071 0.000 1.235 116 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556