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 2jjs_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 0.000 176.820 176.870 -0.083 0.000 1.165 2 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 2 L CB 0.000 41.966 42.059 -0.155 0.000 0.961 3 L N 2.099 123.219 121.223 -0.171 0.000 2.331 3 L HA 0.654 4.992 4.340 -0.003 0.000 0.275 3 L C -1.060 175.683 176.870 -0.211 0.000 1.022 3 L CA -0.443 54.371 54.840 -0.043 0.000 0.812 3 L CB 1.764 43.824 42.059 0.001 0.000 1.257 3 L HN 0.295 nan 8.230 nan 0.000 0.435 4 F N 0.231 120.202 119.950 0.035 0.000 2.522 4 F HA 0.328 4.853 4.527 -0.003 0.000 0.324 4 F C 0.423 176.263 175.800 0.068 0.000 1.077 4 F CA -0.794 57.240 58.000 0.056 0.000 0.944 4 F CB 1.493 40.518 39.000 0.042 0.000 1.175 4 F HN 0.386 nan 8.300 nan 0.000 0.468 5 N N 3.200 122.060 118.700 0.267 0.000 2.482 5 N HA 0.099 4.838 4.740 -0.003 0.000 0.242 5 N C -0.789 174.859 175.510 0.229 0.000 1.100 5 N CA -0.170 52.994 53.050 0.190 0.000 0.946 5 N CB 0.162 38.724 38.487 0.125 0.000 1.227 5 N HN 0.555 nan 8.380 nan 0.000 0.508 6 K N 1.421 121.928 120.400 0.179 0.000 2.295 6 K HA 0.218 4.536 4.320 -0.003 0.000 0.270 6 K C -0.248 176.432 176.600 0.133 0.000 1.011 6 K CA 0.100 56.477 56.287 0.151 0.000 0.953 6 K CB 0.673 33.235 32.500 0.103 0.000 0.956 6 K HN 0.353 nan 8.250 nan 0.000 0.477 7 T N 2.006 116.642 114.554 0.136 0.000 2.841 7 T HA 0.144 4.492 4.350 -0.003 0.000 0.285 7 T C 0.709 175.475 174.700 0.109 0.000 0.991 7 T CA -0.824 61.351 62.100 0.126 0.000 0.966 7 T CB 1.762 70.725 68.868 0.160 0.000 0.962 7 T HN 0.563 nan 8.240 nan 0.000 0.438 8 K N 2.358 122.813 120.400 0.091 0.000 2.001 8 K HA -0.007 4.311 4.320 -0.003 0.000 0.208 8 K C 0.706 177.369 176.600 0.105 0.000 1.048 8 K CA 1.095 57.433 56.287 0.085 0.000 0.932 8 K CB 0.145 32.687 32.500 0.069 0.000 0.715 8 K HN 0.718 nan 8.250 nan 0.000 0.437 9 S N -1.127 114.638 115.700 0.109 0.000 2.587 9 S HA 0.479 4.947 4.470 -0.003 0.000 0.269 9 S C -0.808 173.865 174.600 0.120 0.000 1.154 9 S CA -0.720 57.556 58.200 0.126 0.000 0.824 9 S CB 1.784 65.055 63.200 0.117 0.000 1.118 9 S HN 0.105 nan 8.310 nan 0.000 0.462 10 V N -1.486 118.509 119.914 0.135 0.000 2.962 10 V HA 0.883 5.001 4.120 -0.003 0.000 0.313 10 V C -0.700 175.494 176.094 0.166 0.000 1.099 10 V CA -0.699 61.676 62.300 0.126 0.000 0.971 10 V CB 1.537 33.422 31.823 0.103 0.000 1.028 10 V HN 1.158 nan 8.190 nan 0.000 0.430 11 E N 1.566 121.862 120.200 0.160 0.000 2.256 11 E HA 0.760 5.108 4.350 -0.003 0.000 0.267 11 E C -1.594 175.165 176.600 0.265 0.000 0.892 11 E CA -0.785 55.722 56.400 0.180 0.000 0.775 11 E CB 2.431 32.173 29.700 0.071 0.000 1.207 11 E HN 0.780 nan 8.360 nan 0.000 0.420 12 F N -0.110 119.869 119.950 0.049 0.000 2.620 12 F HA 0.760 5.285 4.527 -0.003 0.000 0.320 12 F C -0.389 175.427 175.800 0.027 0.000 1.069 12 F CA -0.744 57.283 58.000 0.044 0.000 0.953 12 F CB 1.509 40.553 39.000 0.072 0.000 1.322 12 F HN 0.382 nan 8.300 nan 0.000 0.479 13 T N -1.587 112.971 114.554 0.006 0.000 2.773 13 T HA 0.342 4.690 4.350 -0.003 0.000 0.278 13 T C 0.634 175.429 174.700 0.158 0.000 1.011 13 T CA -0.203 61.817 62.100 -0.133 0.000 1.014 13 T CB 0.932 69.715 68.868 -0.142 0.000 1.293 13 T HN 0.916 nan 8.240 nan 0.000 0.554 14 F N 0.155 120.190 119.950 0.142 0.000 2.287 14 F HA 0.170 4.695 4.527 -0.003 0.000 0.301 14 F C 2.043 177.931 175.800 0.147 0.000 1.069 14 F CA 1.060 59.183 58.000 0.204 0.000 1.372 14 F CB -1.118 37.961 39.000 0.131 0.000 1.056 14 F HN 0.623 nan 8.300 nan 0.000 0.523 15 G N 0.192 108.495 108.800 -0.828 0.000 2.448 15 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.218 15 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.218 15 G C 0.129 174.915 174.900 -0.191 0.000 1.135 15 G CA 0.014 44.745 45.100 -0.615 0.000 0.784 15 G HN 0.371 nan 8.290 nan 0.000 0.543 16 N N 1.435 120.109 118.700 -0.043 0.000 2.431 16 N HA 0.224 4.962 4.740 -0.003 0.000 0.265 16 N C 0.289 175.811 175.510 0.021 0.000 1.184 16 N CA -0.095 52.969 53.050 0.023 0.000 0.943 16 N CB 1.318 39.880 38.487 0.125 0.000 1.080 16 N HN -0.064 nan 8.380 nan 0.000 0.477 17 D N -0.214 120.173 120.400 -0.022 0.000 2.194 17 D HA -0.051 4.588 4.640 -0.003 0.000 0.204 17 D C 0.760 177.023 176.300 -0.062 0.000 0.964 17 D CA 1.226 55.210 54.000 -0.027 0.000 0.846 17 D CB 0.141 40.922 40.800 -0.031 0.000 0.962 17 D HN 0.637 nan 8.370 nan 0.000 0.490 18 T N -2.264 112.235 114.554 -0.092 0.000 2.901 18 T HA 0.624 4.972 4.350 -0.003 0.000 0.293 18 T C -0.355 174.223 174.700 -0.203 0.000 1.084 18 T CA -0.959 61.052 62.100 -0.149 0.000 1.008 18 T CB 2.252 71.041 68.868 -0.131 0.000 1.170 18 T HN -0.101 nan 8.240 nan 0.000 0.509 19 V N -1.075 118.662 119.914 -0.295 0.000 2.914 19 V HA 0.954 5.073 4.120 -0.003 0.000 0.314 19 V C -1.063 174.848 176.094 -0.304 0.000 1.084 19 V CA -0.982 61.108 62.300 -0.350 0.000 0.963 19 V CB 1.711 33.157 31.823 -0.629 0.000 1.025 19 V HN 0.922 nan 8.190 nan 0.000 0.432 20 V N 4.249 124.015 119.914 -0.248 0.000 2.531 20 V HA 0.533 4.651 4.120 -0.003 0.000 0.301 20 V C -0.313 175.650 176.094 -0.218 0.000 1.034 20 V CA -0.349 61.811 62.300 -0.233 0.000 0.865 20 V CB 1.671 33.415 31.823 -0.132 0.000 0.995 20 V HN 0.825 nan 8.190 nan 0.000 0.424 21 I N 7.183 127.562 120.570 -0.318 0.000 2.330 21 I HA 0.378 4.546 4.170 -0.003 0.000 0.289 21 I C -2.290 173.797 176.117 -0.050 0.000 1.001 21 I CA -1.959 59.203 61.300 -0.229 0.000 1.193 21 I CB 2.084 39.796 38.000 -0.481 0.000 1.345 21 I HN 0.388 nan 8.210 nan 0.000 0.461 22 P HA 0.080 nan 4.420 nan 0.000 0.275 22 P C -0.851 176.562 177.300 0.189 0.000 1.227 22 P CA -0.292 62.896 63.100 0.148 0.000 0.781 22 P CB 1.484 33.407 31.700 0.372 0.000 0.906 23 c N 5.206 123.740 118.600 -0.111 0.000 2.599 23 c HA 0.647 5.216 4.570 -0.003 0.000 0.354 23 c C -1.693 172.199 174.090 -0.330 0.000 1.092 23 c CA -0.459 55.869 56.329 -0.002 0.000 1.280 23 c CB -0.957 41.607 42.510 0.089 0.000 1.829 23 c HN 0.441 nan 8.230 nan 0.000 0.454 24 F N 5.313 125.404 119.950 0.236 0.000 2.539 24 F HA 0.477 5.002 4.527 -0.003 0.000 0.328 24 F C 0.168 175.974 175.800 0.011 0.000 1.148 24 F CA -0.699 57.368 58.000 0.111 0.000 0.940 24 F CB 1.783 40.831 39.000 0.080 0.000 1.194 24 F HN 0.305 nan 8.300 nan 0.000 0.438 25 V N 2.371 122.257 119.914 -0.046 0.000 2.488 25 V HA 0.137 4.255 4.120 -0.003 0.000 0.277 25 V C 1.004 177.023 176.094 -0.125 0.000 1.046 25 V CA 0.106 62.189 62.300 -0.361 0.000 0.986 25 V CB 1.270 32.828 31.823 -0.442 0.000 0.989 25 V HN 0.957 nan 8.190 nan 0.000 0.475 26 T N -0.158 114.318 114.554 -0.130 0.000 3.081 26 T HA -0.010 4.338 4.350 -0.003 0.000 0.255 26 T C 0.809 175.476 174.700 -0.055 0.000 1.113 26 T CA 0.558 62.628 62.100 -0.049 0.000 1.082 26 T CB -0.222 68.634 68.868 -0.020 0.000 0.939 26 T HN 0.689 nan 8.240 nan 0.000 0.506 27 N N 0.109 118.755 118.700 -0.090 0.000 2.497 27 N HA 0.290 5.028 4.740 -0.003 0.000 0.284 27 N C -0.486 174.985 175.510 -0.064 0.000 1.459 27 N CA -0.587 52.426 53.050 -0.062 0.000 0.899 27 N CB -0.196 38.260 38.487 -0.053 0.000 1.316 27 N HN 0.230 nan 8.380 nan 0.000 0.500 28 M N 1.016 120.577 119.600 -0.066 0.000 2.248 28 M HA 0.093 4.571 4.480 -0.003 0.000 0.345 28 M C 0.448 176.734 176.300 -0.022 0.000 1.243 28 M CA 0.953 56.224 55.300 -0.048 0.000 1.090 28 M CB 0.459 33.037 32.600 -0.037 0.000 1.683 28 M HN 0.227 nan 8.290 nan 0.000 0.450 29 E N 2.841 123.033 120.200 -0.014 0.000 2.810 29 E HA 0.304 4.652 4.350 -0.003 0.000 0.214 29 E C -0.491 176.112 176.600 0.005 0.000 0.980 29 E CA -0.384 56.014 56.400 -0.004 0.000 1.159 29 E CB 0.561 30.257 29.700 -0.006 0.000 1.047 29 E HN 0.795 nan 8.360 nan 0.000 0.484 30 A N 1.220 124.046 122.820 0.010 0.000 2.511 30 A HA 0.010 4.328 4.320 -0.003 0.000 0.242 30 A C 0.862 178.459 177.584 0.022 0.000 1.069 30 A CA 0.343 52.393 52.037 0.021 0.000 0.763 30 A CB 0.398 19.419 19.000 0.035 0.000 1.001 30 A HN 0.223 nan 8.150 nan 0.000 0.498 31 Q N 0.398 120.212 119.800 0.023 0.000 2.378 31 Q HA 0.120 4.458 4.340 -0.003 0.000 0.216 31 Q C 0.100 176.117 176.000 0.027 0.000 0.892 31 Q CA 0.134 55.950 55.803 0.021 0.000 0.931 31 Q CB 0.444 29.192 28.738 0.017 0.000 1.086 31 Q HN 0.784 nan 8.270 nan 0.000 0.528 32 N N -0.761 117.961 118.700 0.036 0.000 2.484 32 N HA 0.023 4.761 4.740 -0.003 0.000 0.269 32 N C 0.259 175.809 175.510 0.066 0.000 1.237 32 N CA 0.189 53.266 53.050 0.045 0.000 0.838 32 N CB 1.818 40.328 38.487 0.038 0.000 1.593 32 N HN -0.038 nan 8.380 nan 0.000 0.485 33 T N -2.040 112.569 114.554 0.091 0.000 2.977 33 T HA -0.150 4.198 4.350 -0.003 0.000 0.271 33 T C 1.725 176.502 174.700 0.129 0.000 1.105 33 T CA 2.011 64.203 62.100 0.153 0.000 1.116 33 T CB -0.729 68.276 68.868 0.228 0.000 0.878 33 T HN 0.675 nan 8.240 nan 0.000 0.509 34 T N 0.410 115.008 114.554 0.072 0.000 2.897 34 T HA -0.074 4.274 4.350 -0.003 0.000 0.271 34 T C 1.615 176.336 174.700 0.035 0.000 1.084 34 T CA 1.203 63.321 62.100 0.030 0.000 1.123 34 T CB -0.529 68.351 68.868 0.021 0.000 0.865 34 T HN 0.585 nan 8.240 nan 0.000 0.496 35 E N 0.432 120.664 120.200 0.053 0.000 2.427 35 E HA 0.151 4.499 4.350 -0.003 0.000 0.196 35 E C -0.058 176.588 176.600 0.077 0.000 1.028 35 E CA -0.032 56.400 56.400 0.053 0.000 0.864 35 E CB 0.296 30.022 29.700 0.044 0.000 0.813 35 E HN 0.398 nan 8.360 nan 0.000 0.514 36 V N 0.670 120.646 119.914 0.104 0.000 2.581 36 V HA 0.319 4.438 4.120 -0.003 0.000 0.303 36 V C -0.954 175.246 176.094 0.176 0.000 1.041 36 V CA -0.862 61.528 62.300 0.151 0.000 0.907 36 V CB 1.222 33.157 31.823 0.187 0.000 0.994 36 V HN 0.017 nan 8.190 nan 0.000 0.442 37 Y N 2.285 122.627 120.300 0.070 0.000 2.442 37 Y HA 0.728 5.277 4.550 -0.002 0.000 0.344 37 Y C -0.717 175.257 175.900 0.122 0.000 0.976 37 Y CA -0.624 57.509 58.100 0.055 0.000 1.040 37 Y CB 2.213 40.672 38.460 -0.002 0.000 1.228 37 Y HN 0.410 nan 8.280 nan 0.000 0.451 38 V N 5.691 125.686 119.914 0.135 0.000 2.588 38 V HA 0.506 4.624 4.120 -0.003 0.000 0.304 38 V C -1.085 175.135 176.094 0.210 0.000 1.042 38 V CA -1.134 61.296 62.300 0.216 0.000 0.877 38 V CB 1.907 33.913 31.823 0.306 0.000 0.996 38 V HN 0.641 nan 8.190 nan 0.000 0.425 39 K N 3.466 123.975 120.400 0.182 0.000 2.397 39 K HA 0.504 4.822 4.320 -0.003 0.000 0.253 39 K C -1.723 174.925 176.600 0.081 0.000 0.932 39 K CA -0.479 55.919 56.287 0.184 0.000 0.795 39 K CB 2.451 35.048 32.500 0.161 0.000 1.159 39 K HN 0.568 nan 8.250 nan 0.000 0.424 40 W N 2.668 124.076 121.300 0.181 0.000 2.429 40 W HA 0.358 5.016 4.660 -0.002 0.000 0.314 40 W C -0.145 176.431 176.519 0.096 0.000 1.062 40 W CA -0.486 56.947 57.345 0.147 0.000 1.211 40 W CB 1.428 30.983 29.460 0.158 0.000 1.305 40 W HN 0.224 nan 8.180 nan 0.000 0.476 41 K N 3.233 123.819 120.400 0.310 0.000 2.259 41 K HA 0.661 4.979 4.320 -0.003 0.000 0.252 41 K C -1.614 175.074 176.600 0.148 0.000 0.936 41 K CA -1.104 55.276 56.287 0.155 0.000 0.810 41 K CB 2.515 35.051 32.500 0.060 0.000 1.143 41 K HN 0.297 nan 8.250 nan 0.000 0.427 42 F N 2.148 121.997 119.950 -0.168 0.000 2.585 42 F HA 0.236 4.761 4.527 -0.002 0.000 0.319 42 F C -0.547 175.160 175.800 -0.155 0.000 1.165 42 F CA -0.637 57.178 58.000 -0.309 0.000 0.949 42 F CB 1.216 39.902 39.000 -0.523 0.000 1.218 42 F HN 0.575 nan 8.300 nan 0.000 0.453 43 K N 4.670 124.662 120.400 -0.681 0.000 3.071 43 K HA -0.207 4.111 4.320 -0.003 0.000 0.262 43 K C 0.922 177.410 176.600 -0.188 0.000 0.977 43 K CA 0.946 56.958 56.287 -0.458 0.000 0.721 43 K CB -1.615 30.571 32.500 -0.524 0.000 1.293 43 K HN 1.435 nan 8.250 nan 0.000 0.475 44 G N -0.335 108.386 108.800 -0.132 0.000 2.179 44 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.260 44 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.260 44 G C 0.008 174.891 174.900 -0.029 0.000 0.977 44 G CA 0.717 45.778 45.100 -0.065 0.000 0.641 44 G HN 0.429 nan 8.290 nan 0.000 0.533 45 R N 0.532 121.022 120.500 -0.017 0.000 2.474 45 R HA 0.498 4.836 4.340 -0.003 0.000 0.295 45 R C -1.168 175.136 176.300 0.008 0.000 0.980 45 R CA -0.911 55.194 56.100 0.007 0.000 0.934 45 R CB 0.869 31.187 30.300 0.030 0.000 1.101 45 R HN 0.027 nan 8.270 nan 0.000 0.469 46 D N 3.047 123.456 120.400 0.016 0.000 2.359 46 D HA 0.029 4.668 4.640 -0.003 0.000 0.250 46 D C 0.970 177.262 176.300 -0.012 0.000 1.264 46 D CA 0.042 54.061 54.000 0.032 0.000 0.911 46 D CB 0.583 41.409 40.800 0.044 0.000 1.056 46 D HN 0.453 nan 8.370 nan 0.000 0.499 47 I N 0.041 120.570 120.570 -0.068 0.000 3.603 47 I HA 0.200 4.368 4.170 -0.003 0.000 0.297 47 I C -0.086 176.006 176.117 -0.042 0.000 1.269 47 I CA 0.087 61.218 61.300 -0.281 0.000 1.361 47 I CB -0.324 37.029 38.000 -1.079 0.000 1.063 47 I HN 0.137 nan 8.210 nan 0.000 0.448 48 Y N 1.242 121.540 120.300 -0.003 0.000 2.482 48 Y HA 0.624 5.172 4.550 -0.003 0.000 0.334 48 Y C -0.866 175.117 175.900 0.137 0.000 1.091 48 Y CA -0.612 57.530 58.100 0.069 0.000 1.027 48 Y CB 1.428 39.931 38.460 0.071 0.000 1.306 48 Y HN 0.148 nan 8.280 nan 0.000 0.446 49 T N 3.002 117.181 114.554 -0.625 0.000 2.909 49 T HA 0.634 4.982 4.350 -0.003 0.000 0.299 49 T C -1.875 172.396 174.700 -0.715 0.000 1.073 49 T CA -0.611 61.224 62.100 -0.442 0.000 0.999 49 T CB 1.741 70.507 68.868 -0.169 0.000 1.098 49 T HN 0.570 nan 8.240 nan 0.000 0.477 50 F N 2.632 122.235 119.950 -0.578 0.000 2.499 50 F HA 0.528 5.053 4.527 -0.003 0.000 0.333 50 F C -1.058 174.326 175.800 -0.692 0.000 1.138 50 F CA -1.192 56.548 58.000 -0.434 0.000 0.945 50 F CB 1.625 40.597 39.000 -0.047 0.000 1.181 50 F HN 0.704 nan 8.300 nan 0.000 0.435 51 D N 4.228 123.921 120.400 -1.179 0.000 2.428 51 D HA 0.271 4.909 4.640 -0.003 0.000 0.221 51 D C 1.175 176.838 176.300 -1.061 0.000 1.123 51 D CA 0.063 53.455 54.000 -1.014 0.000 0.869 51 D CB 1.577 42.112 40.800 -0.441 0.000 1.032 51 D HN 0.777 nan 8.370 nan 0.000 0.506 52 G N 2.970 111.220 108.800 -0.917 0.000 2.432 52 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.219 52 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.219 52 G C 1.404 176.149 174.900 -0.259 0.000 1.135 52 G CA 0.823 45.557 45.100 -0.610 0.000 0.767 52 G HN 0.593 nan 8.290 nan 0.000 0.550 53 A N 0.315 123.037 122.820 -0.164 0.000 1.978 53 A HA 0.125 4.443 4.320 -0.003 0.000 0.220 53 A C 2.206 179.737 177.584 -0.088 0.000 1.170 53 A CA 1.162 53.153 52.037 -0.076 0.000 0.636 53 A CB -0.232 18.750 19.000 -0.029 0.000 0.810 53 A HN 0.380 nan 8.150 nan 0.000 0.448 54 L N -1.746 119.390 121.223 -0.145 0.000 2.693 54 L HA 0.149 4.487 4.340 -0.003 0.000 0.235 54 L C 0.665 177.467 176.870 -0.113 0.000 1.127 54 L CA 0.163 54.938 54.840 -0.109 0.000 0.914 54 L CB -0.126 41.873 42.059 -0.100 0.000 1.193 54 L HN 0.473 nan 8.230 nan 0.000 0.502 55 N N 1.653 120.246 118.700 -0.178 0.000 2.714 55 N HA -0.226 4.512 4.740 -0.003 0.000 0.252 55 N C -0.272 175.233 175.510 -0.009 0.000 1.014 55 N CA 0.615 53.635 53.050 -0.049 0.000 0.735 55 N CB -0.638 37.898 38.487 0.081 0.000 0.924 55 N HN 0.141 nan 8.380 nan 0.000 0.540 56 K N 0.166 120.450 120.400 -0.194 0.000 2.358 56 K HA 0.555 4.874 4.320 -0.003 0.000 0.260 56 K C -1.016 175.535 176.600 -0.082 0.000 0.956 56 K CA -0.558 55.671 56.287 -0.096 0.000 0.834 56 K CB 1.154 33.577 32.500 -0.128 0.000 1.102 56 K HN 0.115 nan 8.250 nan 0.000 0.431 57 S N 2.161 117.890 115.700 0.048 0.000 2.489 57 S HA 0.575 5.043 4.470 -0.003 0.000 0.291 57 S C -0.872 173.653 174.600 -0.126 0.000 1.151 57 S CA -0.566 57.614 58.200 -0.034 0.000 1.082 57 S CB 1.323 64.616 63.200 0.154 0.000 1.019 57 S HN 0.617 nan 8.310 nan 0.000 0.492 58 T N 2.506 116.895 114.554 -0.275 0.000 2.879 58 T HA 0.599 4.947 4.350 -0.003 0.000 0.290 58 T C -0.521 174.096 174.700 -0.139 0.000 0.993 58 T CA -0.664 61.342 62.100 -0.155 0.000 0.975 58 T CB 1.210 70.004 68.868 -0.123 0.000 0.981 58 T HN 0.551 nan 8.240 nan 0.000 0.439 59 V N 1.478 121.385 119.914 -0.012 0.000 2.876 59 V HA 0.892 5.010 4.120 -0.003 0.000 0.312 59 V C -2.652 173.484 176.094 0.070 0.000 1.085 59 V CA -2.569 59.768 62.300 0.061 0.000 0.945 59 V CB 1.524 33.438 31.823 0.151 0.000 1.017 59 V HN 0.653 nan 8.190 nan 0.000 0.428 60 P HA 0.254 nan 4.420 nan 0.000 0.274 60 P C 1.010 178.386 177.300 0.128 0.000 1.237 60 P CA 0.331 63.497 63.100 0.111 0.000 0.793 60 P CB 1.071 32.853 31.700 0.137 0.000 0.977 61 T N -2.533 112.076 114.554 0.093 0.000 2.929 61 T HA -0.175 4.173 4.350 -0.003 0.000 0.271 61 T C 0.982 175.717 174.700 0.057 0.000 1.085 61 T CA 1.394 63.534 62.100 0.067 0.000 1.125 61 T CB -0.792 68.105 68.868 0.048 0.000 0.874 61 T HN 0.503 nan 8.240 nan 0.000 0.494 62 D N 0.005 120.454 120.400 0.081 0.000 2.349 62 D HA 0.004 4.642 4.640 -0.003 0.000 0.215 62 D C 0.391 176.551 176.300 -0.233 0.000 1.016 62 D CA -0.144 53.848 54.000 -0.013 0.000 0.870 62 D CB -0.602 40.220 40.800 0.037 0.000 0.917 62 D HN 0.541 nan 8.370 nan 0.000 0.524 63 F N 1.130 121.036 119.950 -0.073 0.000 2.879 63 F HA 0.181 4.706 4.527 -0.002 0.000 0.354 63 F C 1.818 177.595 175.800 -0.039 0.000 1.291 63 F CA -0.581 57.362 58.000 -0.095 0.000 1.238 63 F CB 0.637 39.575 39.000 -0.103 0.000 1.005 63 F HN -0.123 nan 8.300 nan 0.000 0.508 64 S N -0.998 114.738 115.700 0.060 0.000 2.419 64 S HA -0.214 4.254 4.470 -0.003 0.000 0.235 64 S C 2.114 176.736 174.600 0.036 0.000 1.019 64 S CA 1.553 59.784 58.200 0.051 0.000 0.982 64 S CB -0.497 62.714 63.200 0.019 0.000 0.789 64 S HN 0.432 nan 8.310 nan 0.000 0.490 65 S N 1.252 116.955 115.700 0.005 0.000 2.548 65 S HA 0.534 5.003 4.470 -0.003 0.000 0.215 65 S C 0.773 175.351 174.600 -0.037 0.000 0.976 65 S CA -0.009 58.176 58.200 -0.026 0.000 0.908 65 S CB -0.510 62.650 63.200 -0.066 0.000 0.781 65 S HN 0.787 nan 8.310 nan 0.000 0.519 66 A N 2.346 125.175 122.820 0.015 0.000 2.511 66 A HA 0.515 4.834 4.320 -0.003 0.000 0.242 66 A C 0.264 177.795 177.584 -0.089 0.000 1.069 66 A CA -0.260 51.748 52.037 -0.048 0.000 0.763 66 A CB 0.003 19.045 19.000 0.069 0.000 1.001 66 A HN 0.785 nan 8.150 nan 0.000 0.498 67 K N 1.308 121.500 120.400 -0.346 0.000 2.615 67 K HA 0.734 5.052 4.320 -0.003 0.000 0.291 67 K C -1.047 175.172 176.600 -0.636 0.000 1.017 67 K CA -0.783 55.246 56.287 -0.430 0.000 0.882 67 K CB 1.194 33.590 32.500 -0.172 0.000 1.522 67 K HN 0.876 nan 8.250 nan 0.000 0.412 68 I N -2.607 117.625 120.570 -0.565 0.000 3.002 68 I HA 0.495 4.663 4.170 -0.003 0.000 0.310 68 I C -0.974 174.987 176.117 -0.260 0.000 1.087 68 I CA -0.890 60.171 61.300 -0.399 0.000 1.017 68 I CB 2.378 40.168 38.000 -0.351 0.000 1.226 68 I HN 0.824 nan 8.210 nan 0.000 0.443 69 E N 2.623 122.699 120.200 -0.206 0.000 1.996 69 E HA 0.246 4.594 4.350 -0.003 0.000 0.280 69 E C 0.358 176.846 176.600 -0.186 0.000 1.092 69 E CA -0.418 55.885 56.400 -0.162 0.000 0.862 69 E CB 1.309 30.941 29.700 -0.114 0.000 1.066 69 E HN 0.636 nan 8.360 nan 0.000 0.396 70 V N 3.449 123.219 119.914 -0.241 0.000 2.392 70 V HA -0.292 3.826 4.120 -0.003 0.000 0.249 70 V C 2.225 178.218 176.094 -0.169 0.000 1.059 70 V CA 2.199 64.299 62.300 -0.333 0.000 1.051 70 V CB -0.524 31.048 31.823 -0.419 0.000 0.658 70 V HN 0.800 nan 8.190 nan 0.000 0.455 71 S N -0.461 115.178 115.700 -0.103 0.000 2.500 71 S HA -0.199 4.270 4.470 -0.003 0.000 0.239 71 S C 1.632 176.210 174.600 -0.037 0.000 0.989 71 S CA 0.954 59.123 58.200 -0.051 0.000 0.951 71 S CB -0.262 62.916 63.200 -0.036 0.000 0.759 71 S HN 0.632 nan 8.310 nan 0.000 0.523 72 Q N 0.335 120.104 119.800 -0.051 0.000 2.319 72 Q HA 0.373 4.711 4.340 -0.003 0.000 0.202 72 Q C 1.847 177.837 176.000 -0.017 0.000 0.896 72 Q CA 0.061 55.850 55.803 -0.023 0.000 0.942 72 Q CB -0.270 28.454 28.738 -0.023 0.000 1.083 72 Q HN 0.543 nan 8.270 nan 0.000 0.510 73 L N 0.117 121.321 121.223 -0.033 0.000 2.131 73 L HA -0.129 4.210 4.340 -0.003 0.000 0.210 73 L C 2.086 178.965 176.870 0.014 0.000 1.092 73 L CA 0.905 55.738 54.840 -0.010 0.000 0.759 73 L CB -0.363 41.697 42.059 0.000 0.000 0.903 73 L HN 0.201 nan 8.230 nan 0.000 0.435 74 L N -0.458 120.775 121.223 0.018 0.000 2.201 74 L HA -0.198 4.140 4.340 -0.003 0.000 0.212 74 L C 2.178 179.061 176.870 0.020 0.000 1.105 74 L CA 1.199 56.052 54.840 0.022 0.000 0.775 74 L CB -0.474 41.598 42.059 0.022 0.000 0.913 74 L HN 0.249 nan 8.230 nan 0.000 0.440 75 K N -0.010 120.406 120.400 0.027 0.000 2.486 75 K HA 0.070 4.389 4.320 -0.003 0.000 0.194 75 K C 1.296 177.932 176.600 0.059 0.000 1.033 75 K CA 0.600 56.913 56.287 0.043 0.000 1.004 75 K CB 0.157 32.693 32.500 0.060 0.000 0.798 75 K HN 0.420 nan 8.250 nan 0.000 0.495 76 G N 2.038 110.860 108.800 0.037 0.000 2.176 76 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.232 76 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.232 76 G C -0.472 174.446 174.900 0.031 0.000 0.986 76 G CA 0.041 45.156 45.100 0.025 0.000 0.643 76 G HN 0.375 nan 8.290 nan 0.000 0.522 77 D N 0.727 121.139 120.400 0.020 0.000 2.347 77 D HA 0.666 5.304 4.640 -0.003 0.000 0.235 77 D C 0.750 176.962 176.300 -0.146 0.000 1.149 77 D CA 0.344 54.257 54.000 -0.146 0.000 0.850 77 D CB 0.793 41.582 40.800 -0.019 0.000 1.061 77 D HN 0.598 nan 8.370 nan 0.000 0.487 78 A N 3.079 125.801 122.820 -0.163 0.000 2.637 78 A HA 0.257 4.576 4.320 -0.003 0.000 0.293 78 A C 0.520 178.182 177.584 0.131 0.000 1.216 78 A CA -0.486 51.550 52.037 -0.001 0.000 0.956 78 A CB -0.027 19.009 19.000 0.059 0.000 1.174 78 A HN 0.398 nan 8.150 nan 0.000 0.525 79 S N 0.314 115.961 115.700 -0.089 0.000 2.552 79 S HA 0.255 4.724 4.470 -0.003 0.000 0.289 79 S C -0.092 174.399 174.600 -0.182 0.000 1.304 79 S CA 0.056 58.215 58.200 -0.070 0.000 1.063 79 S CB 0.601 63.659 63.200 -0.237 0.000 0.848 79 S HN 0.502 nan 8.310 nan 0.000 0.499 80 L N 4.000 124.935 121.223 -0.481 0.000 2.312 80 L HA 0.437 4.775 4.340 -0.003 0.000 0.281 80 L C -0.324 176.174 176.870 -0.620 0.000 1.070 80 L CA 0.304 54.612 54.840 -0.886 0.000 0.805 80 L CB 0.585 41.548 42.059 -1.827 0.000 1.174 80 L HN 0.531 nan 8.230 nan 0.000 0.434 81 K N 6.798 126.893 120.400 -0.509 0.000 2.324 81 K HA 0.722 5.040 4.320 -0.003 0.000 0.253 81 K C -0.879 175.513 176.600 -0.347 0.000 0.932 81 K CA -0.548 55.515 56.287 -0.373 0.000 0.799 81 K CB 2.000 34.337 32.500 -0.272 0.000 1.154 81 K HN 0.727 nan 8.250 nan 0.000 0.425 82 M N -0.615 118.795 119.600 -0.316 0.000 2.622 82 M HA 0.426 4.904 4.480 -0.003 0.000 0.276 82 M C -1.523 174.641 176.300 -0.226 0.000 1.265 82 M CA -1.083 54.069 55.300 -0.247 0.000 0.850 82 M CB 1.854 34.314 32.600 -0.232 0.000 1.720 82 M HN 0.478 nan 8.290 nan 0.000 0.465 83 D N 1.031 121.328 120.400 -0.172 0.000 2.344 83 D HA 0.172 4.810 4.640 -0.003 0.000 0.244 83 D C 0.728 176.928 176.300 -0.167 0.000 1.134 83 D CA -0.364 53.549 54.000 -0.146 0.000 0.930 83 D CB 0.927 41.668 40.800 -0.098 0.000 1.175 83 D HN 0.849 nan 8.370 nan 0.000 0.437 84 K N 0.124 120.448 120.400 -0.127 0.000 2.211 84 K HA -0.213 4.105 4.320 -0.003 0.000 0.204 84 K C 1.636 178.200 176.600 -0.060 0.000 1.047 84 K CA 1.556 57.789 56.287 -0.091 0.000 0.935 84 K CB -0.418 32.096 32.500 0.023 0.000 0.728 84 K HN 0.416 nan 8.250 nan 0.000 0.452 85 S N 1.423 117.083 115.700 -0.067 0.000 2.355 85 S HA -0.167 4.301 4.470 -0.003 0.000 0.222 85 S C 1.535 176.079 174.600 -0.094 0.000 1.031 85 S CA 1.269 59.428 58.200 -0.068 0.000 0.993 85 S CB -0.356 62.808 63.200 -0.059 0.000 0.859 85 S HN 0.257 nan 8.310 nan 0.000 0.453 86 D N 2.321 122.647 120.400 -0.122 0.000 2.178 86 D HA 0.126 4.764 4.640 -0.003 0.000 0.202 86 D C 2.216 178.458 176.300 -0.097 0.000 0.974 86 D CA 1.345 55.247 54.000 -0.163 0.000 0.841 86 D CB -0.584 40.064 40.800 -0.254 0.000 0.953 86 D HN 0.557 nan 8.370 nan 0.000 0.478 87 A N 0.472 123.207 122.820 -0.142 0.000 1.872 87 A HA -0.081 4.238 4.320 -0.003 0.000 0.214 87 A C 2.361 179.996 177.584 0.085 0.000 1.187 87 A CA 0.952 52.899 52.037 -0.150 0.000 0.614 87 A CB -0.829 17.842 19.000 -0.550 0.000 0.826 87 A HN 0.163 nan 8.150 nan 0.000 0.442 88 V N 1.183 121.152 119.914 0.092 0.000 2.626 88 V HA -0.152 3.967 4.120 -0.003 0.000 0.252 88 V C 2.466 178.486 176.094 -0.123 0.000 1.067 88 V CA 2.541 64.845 62.300 0.007 0.000 1.081 88 V CB -0.346 31.346 31.823 -0.219 0.000 0.686 88 V HN 0.754 nan 8.190 nan 0.000 0.468 89 S N -1.734 113.857 115.700 -0.181 0.000 2.575 89 S HA 0.071 4.540 4.470 -0.003 0.000 0.215 89 S C 0.716 174.964 174.600 -0.586 0.000 0.966 89 S CA 0.223 58.202 58.200 -0.369 0.000 0.911 89 S CB -0.277 62.642 63.200 -0.468 0.000 0.780 89 S HN 0.809 nan 8.310 nan 0.000 0.514 90 H N 2.036 121.078 119.070 -0.047 0.000 2.779 90 H HA 0.302 4.857 4.556 -0.003 0.000 0.230 90 H C -0.036 175.347 175.328 0.092 0.000 1.365 90 H CA -0.269 55.725 56.048 -0.089 0.000 1.086 90 H CB 0.192 29.704 29.762 -0.417 0.000 2.038 90 H HN 0.386 nan 8.280 nan 0.000 0.558 91 T N -1.344 113.402 114.554 0.319 0.000 2.898 91 T HA 0.611 4.959 4.350 -0.003 0.000 0.301 91 T C 1.041 176.062 174.700 0.534 0.000 1.049 91 T CA 0.194 62.551 62.100 0.428 0.000 1.095 91 T CB 1.729 70.795 68.868 0.330 0.000 0.976 91 T HN 0.624 nan 8.240 nan 0.000 0.539 92 G N 1.610 110.729 108.800 0.532 0.000 2.302 92 G HA2 0.055 4.013 3.960 -0.003 0.000 0.276 92 G HA3 0.055 4.013 3.960 -0.003 0.000 0.276 92 G C -1.525 173.637 174.900 0.437 0.000 1.316 92 G CA -1.068 44.293 45.100 0.434 0.000 0.988 92 G HN 0.852 nan 8.290 nan 0.000 0.479 93 N N 0.452 119.285 118.700 0.222 0.000 2.419 93 N HA 0.486 5.224 4.740 -0.003 0.000 0.264 93 N C -1.271 174.337 175.510 0.163 0.000 1.031 93 N CA 0.172 53.344 53.050 0.203 0.000 0.951 93 N CB 1.066 39.601 38.487 0.080 0.000 1.101 93 N HN 0.378 nan 8.380 nan 0.000 0.488 94 Y N 0.422 120.915 120.300 0.321 0.000 2.342 94 Y HA 0.233 4.782 4.550 -0.003 0.000 0.334 94 Y C 0.762 176.821 175.900 0.267 0.000 1.067 94 Y CA -0.460 57.874 58.100 0.391 0.000 1.128 94 Y CB 1.551 40.299 38.460 0.479 0.000 1.200 94 Y HN 0.232 nan 8.280 nan 0.000 0.464 95 T N 2.808 117.533 114.554 0.286 0.000 2.758 95 T HA 0.210 4.559 4.350 -0.003 0.000 0.285 95 T C -0.903 173.668 174.700 -0.216 0.000 0.981 95 T CA -0.506 61.605 62.100 0.018 0.000 0.965 95 T CB 0.491 69.338 68.868 -0.035 0.000 0.927 95 T HN 0.736 nan 8.240 nan 0.000 0.448 96 c N 4.792 123.017 118.600 -0.625 0.000 2.255 96 c HA 0.502 5.070 4.570 -0.003 0.000 0.326 96 c C 0.248 173.980 174.090 -0.597 0.000 1.258 96 c CA -0.567 55.076 56.329 -1.143 0.000 1.676 96 c CB -1.007 40.647 42.510 -1.428 0.000 2.314 96 c HN 0.960 nan 8.230 nan 0.000 0.509 97 E N 4.790 124.760 120.200 -0.383 0.000 2.165 97 E HA 0.626 4.975 4.350 -0.003 0.000 0.266 97 E C -1.441 175.166 176.600 0.012 0.000 0.889 97 E CA -0.352 55.971 56.400 -0.129 0.000 0.756 97 E CB 1.640 31.302 29.700 -0.064 0.000 1.131 97 E HN 0.631 nan 8.360 nan 0.000 0.411 98 V N 3.368 123.378 119.914 0.160 0.000 2.604 98 V HA 0.452 4.570 4.120 -0.003 0.000 0.305 98 V C -0.337 175.844 176.094 0.145 0.000 1.043 98 V CA -0.673 61.729 62.300 0.170 0.000 0.888 98 V CB 2.143 34.067 31.823 0.168 0.000 0.995 98 V HN 0.732 nan 8.190 nan 0.000 0.429 99 T N 3.533 118.172 114.554 0.141 0.000 2.848 99 T HA 0.506 4.854 4.350 -0.003 0.000 0.285 99 T C -0.743 174.014 174.700 0.095 0.000 0.995 99 T CA -0.510 61.651 62.100 0.101 0.000 0.970 99 T CB 1.738 70.655 68.868 0.082 0.000 0.976 99 T HN 0.785 nan 8.240 nan 0.000 0.441 100 E N 4.419 124.651 120.200 0.054 0.000 2.279 100 E HA 0.480 4.829 4.350 -0.003 0.000 0.252 100 E C 0.346 176.963 176.600 0.029 0.000 0.894 100 E CA -0.453 55.974 56.400 0.044 0.000 0.785 100 E CB 0.546 30.260 29.700 0.024 0.000 1.237 100 E HN 0.726 nan 8.360 nan 0.000 0.418 101 L N 1.774 123.016 121.223 0.031 0.000 4.932 101 L HA -0.446 3.893 4.340 -0.003 0.000 0.053 101 L C 1.342 178.216 176.870 0.006 0.000 3.391 101 L CA 2.181 57.031 54.840 0.016 0.000 1.344 101 L CB -1.507 40.559 42.059 0.012 0.000 3.088 101 L HN 0.589 nan 8.230 nan 0.000 0.942 102 T N 0.042 114.597 114.554 0.002 0.000 3.022 102 T HA 0.152 4.500 4.350 -0.003 0.000 0.250 102 T C 0.636 175.336 174.700 0.001 0.000 1.060 102 T CA 0.042 62.140 62.100 -0.004 0.000 1.013 102 T CB 0.007 68.871 68.868 -0.006 0.000 0.982 102 T HN 0.164 nan 8.240 nan 0.000 0.508 103 R N 2.710 123.214 120.500 0.006 0.000 2.491 103 R HA 0.376 4.714 4.340 -0.003 0.000 0.283 103 R C 0.196 176.508 176.300 0.021 0.000 1.072 103 R CA 0.085 56.190 56.100 0.009 0.000 1.048 103 R CB 0.537 30.838 30.300 0.002 0.000 0.983 103 R HN 0.558 nan 8.270 nan 0.000 0.450 104 E N 0.658 120.877 120.200 0.032 0.000 2.416 104 E HA 0.766 5.114 4.350 -0.003 0.000 0.273 104 E C -0.756 175.906 176.600 0.102 0.000 0.935 104 E CA -1.245 55.190 56.400 0.058 0.000 0.784 104 E CB 2.238 31.960 29.700 0.035 0.000 1.301 104 E HN 0.613 nan 8.360 nan 0.000 0.454 105 G N 0.269 109.177 108.800 0.181 0.000 2.523 105 G HA2 0.478 4.436 3.960 -0.003 0.000 0.291 105 G HA3 0.478 4.436 3.960 -0.003 0.000 0.291 105 G C -1.793 173.249 174.900 0.238 0.000 1.450 105 G CA -0.554 44.719 45.100 0.290 0.000 0.790 105 G HN 0.809 nan 8.290 nan 0.000 0.496 106 E N -1.498 118.664 120.200 -0.063 0.000 2.429 106 E HA 0.771 5.119 4.350 -0.003 0.000 0.276 106 E C -1.549 174.576 176.600 -0.792 0.000 0.953 106 E CA -0.945 55.172 56.400 -0.473 0.000 0.787 106 E CB 2.537 32.093 29.700 -0.239 0.000 1.307 106 E HN 0.544 nan 8.360 nan 0.000 0.458 107 T N 0.814 114.855 114.554 -0.854 0.000 2.894 107 T HA 0.539 4.887 4.350 -0.003 0.000 0.309 107 T C -1.432 173.083 174.700 -0.309 0.000 1.208 107 T CA -0.609 61.142 62.100 -0.583 0.000 1.016 107 T CB 1.014 69.454 68.868 -0.714 0.000 1.192 107 T HN 0.481 nan 8.240 nan 0.000 0.491 108 I N 3.723 124.213 120.570 -0.132 0.000 2.493 108 I HA 0.594 4.762 4.170 -0.003 0.000 0.298 108 I C -1.036 175.126 176.117 0.075 0.000 0.998 108 I CA -0.995 60.301 61.300 -0.006 0.000 1.137 108 I CB 1.878 39.882 38.000 0.006 0.000 1.310 108 I HN 0.477 nan 8.210 nan 0.000 0.445 109 I N 4.499 125.179 120.570 0.183 0.000 2.534 109 I HA 0.255 4.423 4.170 -0.003 0.000 0.288 109 I C -0.238 176.045 176.117 0.276 0.000 1.077 109 I CA -0.407 61.023 61.300 0.217 0.000 1.051 109 I CB 1.947 40.102 38.000 0.259 0.000 1.234 109 I HN 0.506 nan 8.210 nan 0.000 0.425 110 E N 5.151 125.485 120.200 0.223 0.000 2.194 110 E HA 0.358 4.706 4.350 -0.003 0.000 0.284 110 E C -1.140 175.622 176.600 0.270 0.000 1.035 110 E CA -0.817 55.737 56.400 0.256 0.000 0.836 110 E CB 1.035 30.847 29.700 0.187 0.000 1.070 110 E HN 0.494 nan 8.360 nan 0.000 0.401 111 L N 5.385 126.825 121.223 0.361 0.000 2.278 111 L HA 0.289 4.627 4.340 -0.003 0.000 0.287 111 L C -0.987 176.101 176.870 0.364 0.000 1.072 111 L CA 0.241 55.281 54.840 0.333 0.000 0.819 111 L CB 0.421 42.668 42.059 0.314 0.000 1.176 111 L HN 0.415 nan 8.230 nan 0.000 0.435 112 K N 4.997 125.590 120.400 0.320 0.000 2.270 112 K HA 0.316 4.635 4.320 -0.003 0.000 0.255 112 K C -1.621 175.069 176.600 0.150 0.000 0.936 112 K CA -0.745 55.678 56.287 0.228 0.000 0.809 112 K CB 2.034 34.616 32.500 0.138 0.000 1.131 112 K HN 0.459 nan 8.250 nan 0.000 0.427 113 Y N 2.531 122.740 120.300 -0.152 0.000 2.330 113 Y HA 0.307 4.856 4.550 -0.003 0.000 0.336 113 Y C -0.567 175.163 175.900 -0.283 0.000 1.036 113 Y CA -0.921 56.849 58.100 -0.551 0.000 1.125 113 Y CB 1.100 39.217 38.460 -0.571 0.000 1.194 113 Y HN 0.472 nan 8.280 nan 0.000 0.469 114 R N 5.636 125.647 120.500 -0.815 0.000 2.295 114 R HA 0.587 4.925 4.340 -0.003 0.000 0.324 114 R C -1.698 174.121 176.300 -0.802 0.000 0.968 114 R CA -0.658 55.091 56.100 -0.585 0.000 0.837 114 R CB 0.853 30.969 30.300 -0.306 0.000 1.133 114 R HN 0.625 nan 8.270 nan 0.000 0.450 115 V N 5.834 125.437 119.914 -0.519 0.000 2.508 115 V HA 0.154 4.273 4.120 -0.003 0.000 0.281 115 V C 0.426 176.418 176.094 -0.170 0.000 1.041 115 V CA -0.211 61.895 62.300 -0.324 0.000 1.016 115 V CB 1.123 32.867 31.823 -0.131 0.000 0.984 115 V HN 0.543 nan 8.190 nan 0.000 0.478 116 V N 0.000 119.857 119.914 -0.095 0.000 2.409 116 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 116 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 116 V CB 0.000 31.922 31.823 0.164 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556