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_A 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 0.000 176.846 176.870 -0.040 0.000 1.165 2 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 2 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 3 L N 1.792 122.914 121.223 -0.169 0.000 2.330 3 L HA 0.664 5.002 4.340 -0.003 0.000 0.271 3 L C -1.170 175.537 176.870 -0.271 0.000 1.013 3 L CA -0.473 54.336 54.840 -0.051 0.000 0.816 3 L CB 1.931 43.983 42.059 -0.012 0.000 1.287 3 L HN 0.305 nan 8.230 nan 0.000 0.435 4 F N 0.127 120.097 119.950 0.033 0.000 2.546 4 F HA 0.301 4.826 4.527 -0.003 0.000 0.320 4 F C 0.300 176.140 175.800 0.066 0.000 1.076 4 F CA -0.836 57.197 58.000 0.056 0.000 0.928 4 F CB 1.554 40.579 39.000 0.042 0.000 1.189 4 F HN 0.377 nan 8.300 nan 0.000 0.465 5 N N 3.197 122.048 118.700 0.252 0.000 2.448 5 N HA 0.113 4.851 4.740 -0.003 0.000 0.250 5 N C -0.987 174.663 175.510 0.233 0.000 1.136 5 N CA -0.117 53.043 53.050 0.184 0.000 0.953 5 N CB 0.137 38.690 38.487 0.110 0.000 1.251 5 N HN 0.505 nan 8.380 nan 0.000 0.502 6 K N 1.692 122.198 120.400 0.177 0.000 2.098 6 K HA 0.419 4.737 4.320 -0.003 0.000 0.261 6 K C -0.527 176.147 176.600 0.123 0.000 0.987 6 K CA -0.463 55.917 56.287 0.155 0.000 0.916 6 K CB 1.158 33.723 32.500 0.108 0.000 1.039 6 K HN 0.333 nan 8.250 nan 0.000 0.455 7 T N 1.561 116.188 114.554 0.122 0.000 2.937 7 T HA 0.127 4.475 4.350 -0.003 0.000 0.297 7 T C 0.585 175.342 174.700 0.095 0.000 0.991 7 T CA -0.713 61.452 62.100 0.108 0.000 0.990 7 T CB 1.593 70.542 68.868 0.135 0.000 0.991 7 T HN 0.612 nan 8.240 nan 0.000 0.440 8 K N 2.640 123.088 120.400 0.079 0.000 2.057 8 K HA 0.001 4.319 4.320 -0.003 0.000 0.207 8 K C 0.680 177.336 176.600 0.094 0.000 1.049 8 K CA 1.174 57.506 56.287 0.075 0.000 0.931 8 K CB 0.198 32.735 32.500 0.061 0.000 0.714 8 K HN 0.673 nan 8.250 nan 0.000 0.440 9 S N -1.205 114.553 115.700 0.096 0.000 2.567 9 S HA 0.488 4.956 4.470 -0.003 0.000 0.270 9 S C -0.914 173.748 174.600 0.103 0.000 1.152 9 S CA -0.673 57.593 58.200 0.111 0.000 0.835 9 S CB 1.779 65.044 63.200 0.108 0.000 1.115 9 S HN 0.168 nan 8.310 nan 0.000 0.459 10 V N -1.399 118.582 119.914 0.112 0.000 2.789 10 V HA 0.831 4.949 4.120 -0.003 0.000 0.311 10 V C -0.608 175.569 176.094 0.138 0.000 1.073 10 V CA -0.667 61.693 62.300 0.101 0.000 0.921 10 V CB 1.499 33.365 31.823 0.072 0.000 1.009 10 V HN 1.160 nan 8.190 nan 0.000 0.426 11 E N 2.851 123.131 120.200 0.132 0.000 2.202 11 E HA 0.759 5.107 4.350 -0.003 0.000 0.272 11 E C -1.527 175.217 176.600 0.240 0.000 0.951 11 E CA -0.817 55.676 56.400 0.155 0.000 0.813 11 E CB 2.132 31.875 29.700 0.073 0.000 1.151 11 E HN 0.805 nan 8.360 nan 0.000 0.398 12 F N 0.168 120.111 119.950 -0.012 0.000 2.613 12 F HA 0.659 5.184 4.527 -0.003 0.000 0.310 12 F C -0.489 175.291 175.800 -0.033 0.000 1.085 12 F CA -0.764 57.215 58.000 -0.036 0.000 0.945 12 F CB 1.537 40.512 39.000 -0.041 0.000 1.298 12 F HN 0.395 nan 8.300 nan 0.000 0.455 13 T N -1.007 113.461 114.554 -0.144 0.000 2.804 13 T HA 0.369 4.717 4.350 -0.003 0.000 0.272 13 T C 0.698 175.297 174.700 -0.167 0.000 0.986 13 T CA -0.147 61.803 62.100 -0.250 0.000 0.999 13 T CB 0.823 69.514 68.868 -0.294 0.000 1.307 13 T HN 0.849 nan 8.240 nan 0.000 0.586 14 F N -0.064 119.842 119.950 -0.074 0.000 2.333 14 F HA 0.258 4.784 4.527 -0.003 0.000 0.300 14 F C 2.122 177.936 175.800 0.023 0.000 1.083 14 F CA 0.764 58.751 58.000 -0.021 0.000 1.395 14 F CB -1.258 37.724 39.000 -0.030 0.000 1.056 14 F HN 0.610 nan 8.300 nan 0.000 0.529 15 G N 0.157 108.619 108.800 -0.564 0.000 2.484 15 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.218 15 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.218 15 G C 0.134 174.979 174.900 -0.093 0.000 1.130 15 G CA -0.043 44.857 45.100 -0.334 0.000 0.784 15 G HN 0.349 nan 8.290 nan 0.000 0.543 16 N N 1.510 120.197 118.700 -0.022 0.000 2.416 16 N HA 0.187 4.925 4.740 -0.003 0.000 0.265 16 N C 0.413 175.959 175.510 0.059 0.000 1.195 16 N CA -0.071 53.007 53.050 0.047 0.000 0.943 16 N CB 1.261 39.837 38.487 0.147 0.000 1.115 16 N HN -0.041 nan 8.380 nan 0.000 0.481 17 D N -0.102 120.308 120.400 0.017 0.000 2.194 17 D HA -0.050 4.588 4.640 -0.003 0.000 0.204 17 D C 0.739 177.026 176.300 -0.022 0.000 0.964 17 D CA 1.163 55.170 54.000 0.011 0.000 0.846 17 D CB 0.284 41.085 40.800 0.002 0.000 0.962 17 D HN 0.614 nan 8.370 nan 0.000 0.490 18 T N -2.573 111.951 114.554 -0.050 0.000 2.901 18 T HA 0.630 4.978 4.350 -0.003 0.000 0.293 18 T C -0.545 174.063 174.700 -0.153 0.000 1.084 18 T CA -0.827 61.210 62.100 -0.104 0.000 1.008 18 T CB 2.499 71.306 68.868 -0.101 0.000 1.170 18 T HN -0.262 nan 8.240 nan 0.000 0.509 19 V N 1.163 120.930 119.914 -0.244 0.000 2.735 19 V HA 0.696 4.814 4.120 -0.003 0.000 0.310 19 V C -0.760 175.148 176.094 -0.310 0.000 1.061 19 V CA -0.726 61.367 62.300 -0.345 0.000 0.913 19 V CB 2.077 33.532 31.823 -0.613 0.000 1.005 19 V HN 0.927 nan 8.190 nan 0.000 0.428 20 V N 5.737 125.493 119.914 -0.263 0.000 2.487 20 V HA 0.535 4.653 4.120 -0.003 0.000 0.298 20 V C -0.453 175.493 176.094 -0.246 0.000 1.028 20 V CA -0.400 61.753 62.300 -0.244 0.000 0.860 20 V CB 1.837 33.579 31.823 -0.136 0.000 0.991 20 V HN 0.678 nan 8.190 nan 0.000 0.427 21 I N 7.539 127.900 120.570 -0.348 0.000 2.354 21 I HA 0.383 4.551 4.170 -0.003 0.000 0.286 21 I C -2.286 173.791 176.117 -0.066 0.000 1.007 21 I CA -1.959 59.177 61.300 -0.274 0.000 1.167 21 I CB 2.134 39.792 38.000 -0.570 0.000 1.320 21 I HN 0.402 nan 8.210 nan 0.000 0.458 22 P HA 0.089 nan 4.420 nan 0.000 0.275 22 P C -0.864 176.549 177.300 0.188 0.000 1.227 22 P CA -0.284 62.907 63.100 0.150 0.000 0.781 22 P CB 1.569 33.474 31.700 0.342 0.000 0.906 23 c N 5.045 123.574 118.600 -0.118 0.000 2.705 23 c HA 0.648 5.216 4.570 -0.003 0.000 0.369 23 c C -1.780 172.094 174.090 -0.360 0.000 1.069 23 c CA -0.434 55.888 56.329 -0.012 0.000 1.260 23 c CB -0.793 41.772 42.510 0.092 0.000 1.764 23 c HN 0.451 nan 8.230 nan 0.000 0.469 24 F N 5.331 125.421 119.950 0.233 0.000 2.612 24 F HA 0.444 4.969 4.527 -0.003 0.000 0.332 24 F C 0.132 175.919 175.800 -0.021 0.000 1.167 24 F CA -0.659 57.399 58.000 0.098 0.000 0.970 24 F CB 1.755 40.798 39.000 0.073 0.000 1.234 24 F HN 0.317 nan 8.300 nan 0.000 0.453 25 V N 2.511 122.371 119.914 -0.091 0.000 2.488 25 V HA 0.133 4.251 4.120 -0.003 0.000 0.277 25 V C 1.016 177.020 176.094 -0.149 0.000 1.046 25 V CA 0.198 62.250 62.300 -0.414 0.000 0.986 25 V CB 1.227 32.780 31.823 -0.451 0.000 0.989 25 V HN 0.942 nan 8.190 nan 0.000 0.475 26 T N -0.086 114.376 114.554 -0.154 0.000 3.065 26 T HA 0.001 4.350 4.350 -0.003 0.000 0.252 26 T C 0.784 175.445 174.700 -0.065 0.000 1.099 26 T CA 0.493 62.556 62.100 -0.062 0.000 1.063 26 T CB -0.210 68.638 68.868 -0.033 0.000 0.948 26 T HN 0.685 nan 8.240 nan 0.000 0.506 27 N N 0.663 119.302 118.700 -0.102 0.000 2.571 27 N HA 0.194 4.932 4.740 -0.003 0.000 0.298 27 N C -0.280 175.188 175.510 -0.069 0.000 1.671 27 N CA -0.537 52.471 53.050 -0.070 0.000 0.900 27 N CB -0.158 38.293 38.487 -0.059 0.000 1.365 27 N HN 0.185 nan 8.380 nan 0.000 0.493 28 M N 0.453 120.012 119.600 -0.068 0.000 2.252 28 M HA 0.102 4.580 4.480 -0.003 0.000 0.333 28 M C 0.775 177.061 176.300 -0.024 0.000 1.111 28 M CA 0.723 55.995 55.300 -0.047 0.000 1.140 28 M CB 0.529 33.110 32.600 -0.033 0.000 1.538 28 M HN 0.303 nan 8.290 nan 0.000 0.448 29 E N 0.573 120.765 120.200 -0.014 0.000 2.474 29 E HA 0.237 4.585 4.350 -0.003 0.000 0.215 29 E C 0.055 176.658 176.600 0.004 0.000 0.867 29 E CA -0.176 56.221 56.400 -0.005 0.000 1.135 29 E CB 0.708 30.405 29.700 -0.004 0.000 1.147 29 E HN 0.809 nan 8.360 nan 0.000 0.534 30 A N 1.618 124.444 122.820 0.010 0.000 2.520 30 A HA 0.001 4.319 4.320 -0.003 0.000 0.245 30 A C 0.809 178.405 177.584 0.021 0.000 1.072 30 A CA 0.143 52.192 52.037 0.020 0.000 0.761 30 A CB 0.340 19.360 19.000 0.033 0.000 1.004 30 A HN 0.042 nan 8.150 nan 0.000 0.499 31 Q N 0.820 120.632 119.800 0.021 0.000 2.319 31 Q HA 0.121 4.459 4.340 -0.003 0.000 0.202 31 Q C -0.199 175.816 176.000 0.026 0.000 0.896 31 Q CA 0.292 56.107 55.803 0.020 0.000 0.942 31 Q CB 0.283 29.030 28.738 0.015 0.000 1.083 31 Q HN 0.754 nan 8.270 nan 0.000 0.510 32 N N -0.189 118.532 118.700 0.035 0.000 2.369 32 N HA 0.034 4.772 4.740 -0.003 0.000 0.287 32 N C 0.453 176.003 175.510 0.067 0.000 1.067 32 N CA 0.211 53.288 53.050 0.045 0.000 0.888 32 N CB 1.748 40.257 38.487 0.038 0.000 1.616 32 N HN -0.060 nan 8.380 nan 0.000 0.482 33 T N -0.790 113.820 114.554 0.094 0.000 3.007 33 T HA -0.086 4.262 4.350 -0.003 0.000 0.270 33 T C 1.457 176.247 174.700 0.150 0.000 1.107 33 T CA 1.425 63.621 62.100 0.161 0.000 1.118 33 T CB -0.328 68.675 68.868 0.225 0.000 0.889 33 T HN 0.480 nan 8.240 nan 0.000 0.506 34 T N 2.482 117.090 114.554 0.089 0.000 2.869 34 T HA -0.100 4.249 4.350 -0.003 0.000 0.270 34 T C 1.474 176.195 174.700 0.034 0.000 1.082 34 T CA 1.566 63.691 62.100 0.041 0.000 1.123 34 T CB -0.311 68.575 68.868 0.030 0.000 0.856 34 T HN 0.702 nan 8.240 nan 0.000 0.499 35 E N 0.163 120.395 120.200 0.054 0.000 2.479 35 E HA 0.156 4.504 4.350 -0.003 0.000 0.193 35 E C -0.177 176.469 176.600 0.077 0.000 1.049 35 E CA -0.103 56.328 56.400 0.053 0.000 0.870 35 E CB 0.534 30.261 29.700 0.044 0.000 0.944 35 E HN 0.235 nan 8.360 nan 0.000 0.492 36 V N 1.002 120.978 119.914 0.105 0.000 2.581 36 V HA 0.309 4.427 4.120 -0.003 0.000 0.303 36 V C -1.017 175.174 176.094 0.162 0.000 1.041 36 V CA -0.901 61.487 62.300 0.147 0.000 0.907 36 V CB 1.160 33.087 31.823 0.174 0.000 0.994 36 V HN 0.067 nan 8.190 nan 0.000 0.442 37 Y N 2.786 123.128 120.300 0.070 0.000 2.391 37 Y HA 0.728 5.277 4.550 -0.002 0.000 0.341 37 Y C -0.671 175.298 175.900 0.115 0.000 0.965 37 Y CA -0.604 57.527 58.100 0.052 0.000 1.067 37 Y CB 2.099 40.555 38.460 -0.007 0.000 1.199 37 Y HN 0.409 nan 8.280 nan 0.000 0.450 38 V N 6.153 126.110 119.914 0.072 0.000 2.588 38 V HA 0.471 4.589 4.120 -0.003 0.000 0.304 38 V C -0.937 175.283 176.094 0.210 0.000 1.042 38 V CA -1.092 61.329 62.300 0.201 0.000 0.877 38 V CB 1.808 33.806 31.823 0.292 0.000 0.996 38 V HN 0.658 nan 8.190 nan 0.000 0.425 39 K N 3.577 124.098 120.400 0.203 0.000 2.507 39 K HA 0.457 4.775 4.320 -0.003 0.000 0.252 39 K C -1.993 174.657 176.600 0.084 0.000 0.943 39 K CA -0.538 55.874 56.287 0.209 0.000 0.808 39 K CB 1.556 34.181 32.500 0.208 0.000 1.142 39 K HN 0.634 nan 8.250 nan 0.000 0.426 40 W N 4.143 125.541 121.300 0.163 0.000 2.429 40 W HA 0.394 5.053 4.660 -0.003 0.000 0.314 40 W C -0.166 176.390 176.519 0.062 0.000 1.062 40 W CA -0.494 56.924 57.345 0.122 0.000 1.211 40 W CB 1.409 30.946 29.460 0.127 0.000 1.305 40 W HN 0.241 nan 8.180 nan 0.000 0.476 41 K N 3.131 123.692 120.400 0.269 0.000 2.259 41 K HA 0.685 5.003 4.320 -0.003 0.000 0.249 41 K C -1.607 175.072 176.600 0.132 0.000 0.942 41 K CA -1.164 55.202 56.287 0.133 0.000 0.816 41 K CB 2.527 35.056 32.500 0.047 0.000 1.155 41 K HN 0.306 nan 8.250 nan 0.000 0.428 42 F N 1.990 121.837 119.950 -0.171 0.000 2.653 42 F HA 0.214 4.740 4.527 -0.002 0.000 0.327 42 F C -0.712 175.003 175.800 -0.141 0.000 1.195 42 F CA -0.612 57.202 58.000 -0.311 0.000 0.993 42 F CB 1.095 39.760 39.000 -0.558 0.000 1.259 42 F HN 0.588 nan 8.300 nan 0.000 0.478 43 K N 4.699 124.679 120.400 -0.699 0.000 3.148 43 K HA -0.178 4.140 4.320 -0.003 0.000 0.267 43 K C 0.815 177.297 176.600 -0.197 0.000 0.996 43 K CA 0.909 56.905 56.287 -0.485 0.000 0.737 43 K CB -1.615 30.534 32.500 -0.585 0.000 1.308 43 K HN 1.523 nan 8.250 nan 0.000 0.470 44 G N 0.350 109.068 108.800 -0.137 0.000 2.153 44 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.252 44 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.252 44 G C -0.072 174.811 174.900 -0.028 0.000 0.994 44 G CA 0.825 45.884 45.100 -0.068 0.000 0.698 44 G HN 0.651 nan 8.290 nan 0.000 0.521 45 R N -0.829 119.665 120.500 -0.011 0.000 2.771 45 R HA 0.609 4.947 4.340 -0.003 0.000 0.274 45 R C -1.755 174.560 176.300 0.025 0.000 0.987 45 R CA -1.075 55.037 56.100 0.020 0.000 0.908 45 R CB 1.270 31.599 30.300 0.049 0.000 1.213 45 R HN -0.053 nan 8.270 nan 0.000 0.468 46 D N 2.975 123.393 120.400 0.029 0.000 2.352 46 D HA 0.126 4.764 4.640 -0.003 0.000 0.245 46 D C 0.903 177.207 176.300 0.006 0.000 1.224 46 D CA -0.195 53.829 54.000 0.040 0.000 0.879 46 D CB 1.039 41.870 40.800 0.050 0.000 1.057 46 D HN 0.584 nan 8.370 nan 0.000 0.491 47 I N -0.082 120.455 120.570 -0.056 0.000 3.860 47 I HA 0.268 4.436 4.170 -0.003 0.000 0.319 47 I C -0.331 175.736 176.117 -0.083 0.000 1.279 47 I CA -0.173 60.957 61.300 -0.283 0.000 1.220 47 I CB -0.248 37.102 38.000 -1.083 0.000 1.027 47 I HN 0.163 nan 8.210 nan 0.000 0.428 48 Y N 1.034 121.317 120.300 -0.027 0.000 2.424 48 Y HA 0.578 5.126 4.550 -0.003 0.000 0.323 48 Y C -1.123 174.861 175.900 0.140 0.000 1.174 48 Y CA -0.586 57.543 58.100 0.049 0.000 1.060 48 Y CB 1.228 39.697 38.460 0.016 0.000 1.314 48 Y HN 0.151 nan 8.280 nan 0.000 0.439 49 T N 3.014 117.213 114.554 -0.592 0.000 2.893 49 T HA 0.623 4.971 4.350 -0.003 0.000 0.293 49 T C -1.739 172.554 174.700 -0.679 0.000 1.027 49 T CA -0.599 61.266 62.100 -0.391 0.000 0.988 49 T CB 1.681 70.469 68.868 -0.133 0.000 1.043 49 T HN 0.576 nan 8.240 nan 0.000 0.461 50 F N 2.729 122.343 119.950 -0.561 0.000 2.460 50 F HA 0.530 5.056 4.527 -0.003 0.000 0.341 50 F C -0.775 174.601 175.800 -0.706 0.000 1.130 50 F CA -1.160 56.579 58.000 -0.436 0.000 0.962 50 F CB 1.540 40.500 39.000 -0.067 0.000 1.171 50 F HN 0.669 nan 8.300 nan 0.000 0.436 51 D N 4.461 124.163 120.400 -1.164 0.000 2.456 51 D HA 0.240 4.878 4.640 -0.003 0.000 0.219 51 D C 1.227 176.852 176.300 -1.126 0.000 1.126 51 D CA 0.102 53.510 54.000 -0.988 0.000 0.890 51 D CB 1.427 41.986 40.800 -0.400 0.000 1.025 51 D HN 0.819 nan 8.370 nan 0.000 0.511 52 G N 2.882 111.047 108.800 -1.058 0.000 2.432 52 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 52 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.219 52 G C 1.414 176.147 174.900 -0.279 0.000 1.135 52 G CA 0.874 45.556 45.100 -0.698 0.000 0.767 52 G HN 0.576 nan 8.290 nan 0.000 0.550 53 A N 0.445 123.151 122.820 -0.189 0.000 1.933 53 A HA 0.118 4.436 4.320 -0.003 0.000 0.218 53 A C 2.302 179.828 177.584 -0.097 0.000 1.175 53 A CA 1.201 53.186 52.037 -0.088 0.000 0.628 53 A CB -0.273 18.703 19.000 -0.040 0.000 0.814 53 A HN 0.374 nan 8.150 nan 0.000 0.444 54 L N -1.769 119.359 121.223 -0.158 0.000 2.529 54 L HA 0.090 4.428 4.340 -0.003 0.000 0.223 54 L C 0.621 177.425 176.870 -0.110 0.000 1.113 54 L CA 0.174 54.944 54.840 -0.117 0.000 0.861 54 L CB -0.242 41.748 42.059 -0.115 0.000 1.012 54 L HN 0.418 nan 8.230 nan 0.000 0.461 55 N N 1.649 120.242 118.700 -0.178 0.000 2.738 55 N HA -0.189 4.550 4.740 -0.003 0.000 0.249 55 N C -0.607 174.938 175.510 0.057 0.000 1.047 55 N CA 0.915 53.967 53.050 0.003 0.000 0.707 55 N CB -0.616 37.920 38.487 0.082 0.000 0.937 55 N HN 0.389 nan 8.380 nan 0.000 0.545 56 K N -0.228 120.113 120.400 -0.099 0.000 2.469 56 K HA 0.539 4.857 4.320 -0.003 0.000 0.254 56 K C -0.900 175.681 176.600 -0.032 0.000 0.939 56 K CA -0.648 55.627 56.287 -0.021 0.000 0.812 56 K CB 1.837 34.297 32.500 -0.067 0.000 1.301 56 K HN -0.010 nan 8.250 nan 0.000 0.433 57 S N 0.591 116.311 115.700 0.033 0.000 2.513 57 S HA 0.538 5.006 4.470 -0.003 0.000 0.299 57 S C -0.984 173.541 174.600 -0.125 0.000 1.087 57 S CA -0.593 57.565 58.200 -0.070 0.000 1.012 57 S CB 1.895 65.144 63.200 0.082 0.000 1.044 57 S HN 0.484 nan 8.310 nan 0.000 0.485 58 T N 2.219 116.624 114.554 -0.249 0.000 2.848 58 T HA 0.664 5.013 4.350 -0.003 0.000 0.285 58 T C -0.627 173.994 174.700 -0.130 0.000 0.995 58 T CA -0.678 61.340 62.100 -0.135 0.000 0.970 58 T CB 1.280 70.089 68.868 -0.098 0.000 0.976 58 T HN 0.599 nan 8.240 nan 0.000 0.441 59 V N 1.265 121.174 119.914 -0.007 0.000 2.841 59 V HA 0.852 4.970 4.120 -0.003 0.000 0.310 59 V C -2.734 173.415 176.094 0.091 0.000 1.090 59 V CA -2.537 59.805 62.300 0.070 0.000 0.930 59 V CB 1.637 33.556 31.823 0.159 0.000 1.014 59 V HN 0.678 nan 8.190 nan 0.000 0.425 60 P HA 0.227 nan 4.420 nan 0.000 0.274 60 P C 1.049 178.443 177.300 0.158 0.000 1.237 60 P CA 0.466 63.650 63.100 0.140 0.000 0.793 60 P CB 1.212 33.021 31.700 0.181 0.000 0.977 61 T N -2.310 112.313 114.554 0.114 0.000 2.881 61 T HA -0.170 4.178 4.350 -0.003 0.000 0.270 61 T C 1.064 175.812 174.700 0.079 0.000 1.068 61 T CA 1.387 63.539 62.100 0.086 0.000 1.131 61 T CB -0.822 68.082 68.868 0.061 0.000 0.871 61 T HN 0.503 nan 8.240 nan 0.000 0.479 62 D N 0.143 120.602 120.400 0.098 0.000 2.363 62 D HA -0.027 4.611 4.640 -0.003 0.000 0.220 62 D C 0.276 176.461 176.300 -0.190 0.000 0.994 62 D CA 0.023 54.034 54.000 0.017 0.000 0.890 62 D CB -0.589 40.254 40.800 0.072 0.000 0.906 62 D HN 0.555 nan 8.370 nan 0.000 0.530 63 F N 0.667 120.620 119.950 0.006 0.000 2.761 63 F HA 0.273 4.799 4.527 -0.003 0.000 0.367 63 F C 1.534 177.338 175.800 0.007 0.000 1.386 63 F CA -0.573 57.412 58.000 -0.026 0.000 1.177 63 F CB 0.827 39.785 39.000 -0.069 0.000 1.092 63 F HN -0.233 nan 8.300 nan 0.000 0.517 64 S N -0.391 115.379 115.700 0.118 0.000 2.400 64 S HA -0.206 4.262 4.470 -0.003 0.000 0.232 64 S C 2.251 176.896 174.600 0.076 0.000 1.025 64 S CA 1.723 59.978 58.200 0.091 0.000 0.993 64 S CB -0.207 63.023 63.200 0.051 0.000 0.808 64 S HN 0.571 nan 8.310 nan 0.000 0.478 65 S N 1.410 117.141 115.700 0.052 0.000 2.527 65 S HA 0.394 4.862 4.470 -0.003 0.000 0.222 65 S C 0.796 175.395 174.600 -0.003 0.000 0.985 65 S CA 0.125 58.333 58.200 0.014 0.000 0.921 65 S CB -0.325 62.864 63.200 -0.019 0.000 0.772 65 S HN 0.455 nan 8.310 nan 0.000 0.529 66 A N 2.442 125.291 122.820 0.047 0.000 2.546 66 A HA 0.457 4.775 4.320 -0.003 0.000 0.243 66 A C 0.309 177.824 177.584 -0.115 0.000 1.063 66 A CA -0.112 51.901 52.037 -0.041 0.000 0.757 66 A CB -0.145 18.891 19.000 0.060 0.000 0.991 66 A HN 0.794 nan 8.150 nan 0.000 0.503 67 K N 1.579 121.742 120.400 -0.395 0.000 2.607 67 K HA 0.710 5.029 4.320 -0.003 0.000 0.287 67 K C -0.999 175.188 176.600 -0.688 0.000 0.996 67 K CA -0.819 55.154 56.287 -0.523 0.000 0.876 67 K CB 1.138 33.535 32.500 -0.172 0.000 1.496 67 K HN 0.848 nan 8.250 nan 0.000 0.415 68 I N -1.823 118.375 120.570 -0.619 0.000 2.797 68 I HA 0.506 4.675 4.170 -0.003 0.000 0.307 68 I C -0.738 175.226 176.117 -0.255 0.000 1.033 68 I CA -0.864 60.197 61.300 -0.398 0.000 1.071 68 I CB 2.189 40.008 38.000 -0.301 0.000 1.255 68 I HN 0.453 nan 8.210 nan 0.000 0.445 69 E N 3.611 123.688 120.200 -0.206 0.000 2.052 69 E HA 0.167 4.515 4.350 -0.003 0.000 0.283 69 E C 0.926 177.412 176.600 -0.191 0.000 1.071 69 E CA -0.262 56.039 56.400 -0.164 0.000 0.851 69 E CB 1.768 31.398 29.700 -0.117 0.000 1.066 69 E HN 0.611 nan 8.360 nan 0.000 0.396 70 V N 2.598 122.364 119.914 -0.247 0.000 2.594 70 V HA -0.264 3.854 4.120 -0.003 0.000 0.253 70 V C 2.248 178.238 176.094 -0.173 0.000 1.069 70 V CA 2.150 64.251 62.300 -0.332 0.000 1.082 70 V CB -0.628 30.931 31.823 -0.439 0.000 0.680 70 V HN 0.616 nan 8.190 nan 0.000 0.469 71 S N -0.300 115.333 115.700 -0.112 0.000 2.500 71 S HA -0.197 4.271 4.470 -0.003 0.000 0.239 71 S C 1.613 176.185 174.600 -0.046 0.000 0.989 71 S CA 0.994 59.158 58.200 -0.061 0.000 0.951 71 S CB -0.229 62.944 63.200 -0.045 0.000 0.759 71 S HN 0.631 nan 8.310 nan 0.000 0.523 72 Q N -0.221 119.544 119.800 -0.060 0.000 2.247 72 Q HA 0.370 4.708 4.340 -0.003 0.000 0.211 72 Q C 1.592 177.576 176.000 -0.028 0.000 0.861 72 Q CA -0.062 55.723 55.803 -0.030 0.000 0.949 72 Q CB 0.024 28.745 28.738 -0.028 0.000 1.115 72 Q HN 0.513 nan 8.270 nan 0.000 0.507 73 L N 0.432 121.623 121.223 -0.052 0.000 2.109 73 L HA -0.028 4.310 4.340 -0.003 0.000 0.207 73 L C 1.768 178.637 176.870 -0.002 0.000 1.086 73 L CA 1.551 56.368 54.840 -0.038 0.000 0.760 73 L CB -0.478 41.542 42.059 -0.065 0.000 0.910 73 L HN 0.132 nan 8.230 nan 0.000 0.437 74 L N -0.773 120.453 121.223 0.005 0.000 2.275 74 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 74 L C 2.149 179.027 176.870 0.014 0.000 1.119 74 L CA 0.884 55.733 54.840 0.015 0.000 0.790 74 L CB -0.558 41.512 42.059 0.018 0.000 0.919 74 L HN 0.269 nan 8.230 nan 0.000 0.443 75 K N 0.191 120.603 120.400 0.021 0.000 2.504 75 K HA 0.041 4.359 4.320 -0.003 0.000 0.195 75 K C 1.348 177.980 176.600 0.053 0.000 1.036 75 K CA 0.609 56.920 56.287 0.039 0.000 0.984 75 K CB 0.025 32.560 32.500 0.059 0.000 0.788 75 K HN 0.414 nan 8.250 nan 0.000 0.488 76 G N 2.278 111.095 108.800 0.027 0.000 2.157 76 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.248 76 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.248 76 G C -0.393 174.513 174.900 0.010 0.000 0.979 76 G CA 0.170 45.275 45.100 0.008 0.000 0.650 76 G HN 0.414 nan 8.290 nan 0.000 0.529 77 D N 0.728 121.130 120.400 0.004 0.000 2.393 77 D HA 0.623 5.261 4.640 -0.003 0.000 0.232 77 D C 0.860 177.053 176.300 -0.179 0.000 1.192 77 D CA 0.362 54.247 54.000 -0.191 0.000 0.882 77 D CB 0.534 41.310 40.800 -0.040 0.000 1.038 77 D HN 0.588 nan 8.370 nan 0.000 0.499 78 A N 3.174 125.886 122.820 -0.180 0.000 2.630 78 A HA 0.258 4.576 4.320 -0.003 0.000 0.290 78 A C 0.634 178.302 177.584 0.139 0.000 1.267 78 A CA -0.517 51.521 52.037 0.002 0.000 0.950 78 A CB -0.093 18.948 19.000 0.068 0.000 1.144 78 A HN 0.409 nan 8.150 nan 0.000 0.527 79 S N 0.139 115.773 115.700 -0.110 0.000 2.552 79 S HA 0.248 4.716 4.470 -0.003 0.000 0.289 79 S C -0.163 174.296 174.600 -0.236 0.000 1.304 79 S CA 0.106 58.243 58.200 -0.105 0.000 1.063 79 S CB 0.639 63.680 63.200 -0.265 0.000 0.848 79 S HN 0.493 nan 8.310 nan 0.000 0.499 80 L N 3.707 124.583 121.223 -0.577 0.000 2.289 80 L HA 0.479 4.817 4.340 -0.003 0.000 0.285 80 L C -0.447 176.029 176.870 -0.657 0.000 1.049 80 L CA 0.121 54.383 54.840 -0.963 0.000 0.804 80 L CB 0.769 41.661 42.059 -1.946 0.000 1.195 80 L HN 0.522 nan 8.230 nan 0.000 0.428 81 K N 6.758 126.840 120.400 -0.531 0.000 2.270 81 K HA 0.732 5.050 4.320 -0.003 0.000 0.255 81 K C -0.809 175.590 176.600 -0.334 0.000 0.936 81 K CA -0.482 55.581 56.287 -0.375 0.000 0.809 81 K CB 1.919 34.254 32.500 -0.275 0.000 1.131 81 K HN 0.721 nan 8.250 nan 0.000 0.427 82 M N -0.657 118.773 119.600 -0.284 0.000 2.622 82 M HA 0.502 4.980 4.480 -0.003 0.000 0.276 82 M C -1.503 174.694 176.300 -0.171 0.000 1.265 82 M CA -1.014 54.168 55.300 -0.197 0.000 0.850 82 M CB 1.799 34.305 32.600 -0.157 0.000 1.720 82 M HN 0.219 nan 8.290 nan 0.000 0.465 83 D N 2.030 122.362 120.400 -0.114 0.000 2.382 83 D HA 0.108 4.746 4.640 -0.003 0.000 0.240 83 D C 0.832 177.071 176.300 -0.102 0.000 1.146 83 D CA 0.038 53.984 54.000 -0.089 0.000 0.897 83 D CB 1.305 42.073 40.800 -0.053 0.000 1.197 83 D HN 0.728 nan 8.370 nan 0.000 0.432 84 K N -0.381 119.982 120.400 -0.063 0.000 2.097 84 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 84 K C 1.575 178.187 176.600 0.021 0.000 1.049 84 K CA 1.529 57.809 56.287 -0.011 0.000 0.933 84 K CB -0.198 32.357 32.500 0.092 0.000 0.717 84 K HN 0.293 nan 8.250 nan 0.000 0.442 85 S N 1.236 116.935 115.700 -0.002 0.000 2.382 85 S HA -0.171 4.297 4.470 -0.003 0.000 0.228 85 S C 1.420 175.988 174.600 -0.053 0.000 1.027 85 S CA 1.393 59.584 58.200 -0.014 0.000 0.991 85 S CB -0.310 62.878 63.200 -0.020 0.000 0.823 85 S HN 0.295 nan 8.310 nan 0.000 0.469 86 D N 2.020 122.380 120.400 -0.067 0.000 2.234 86 D HA 0.238 4.876 4.640 -0.003 0.000 0.205 86 D C 2.190 178.468 176.300 -0.038 0.000 0.962 86 D CA 1.145 55.091 54.000 -0.090 0.000 0.855 86 D CB -0.501 40.239 40.800 -0.099 0.000 0.951 86 D HN 0.537 nan 8.370 nan 0.000 0.500 87 A N 0.470 123.242 122.820 -0.079 0.000 1.872 87 A HA -0.085 4.233 4.320 -0.003 0.000 0.214 87 A C 2.410 180.053 177.584 0.098 0.000 1.187 87 A CA 0.913 52.879 52.037 -0.118 0.000 0.614 87 A CB -0.690 17.986 19.000 -0.540 0.000 0.826 87 A HN 0.119 nan 8.150 nan 0.000 0.442 88 V N 1.327 121.354 119.914 0.188 0.000 2.490 88 V HA -0.201 3.917 4.120 -0.003 0.000 0.250 88 V C 2.672 178.795 176.094 0.049 0.000 1.061 88 V CA 2.193 64.641 62.300 0.247 0.000 1.064 88 V CB -0.789 31.137 31.823 0.172 0.000 0.670 88 V HN 0.760 nan 8.190 nan 0.000 0.461 89 S N -1.137 114.482 115.700 -0.136 0.000 2.562 89 S HA -0.007 4.461 4.470 -0.003 0.000 0.221 89 S C 0.726 175.027 174.600 -0.498 0.000 0.975 89 S CA 0.212 58.201 58.200 -0.351 0.000 0.918 89 S CB -0.330 62.551 63.200 -0.532 0.000 0.772 89 S HN 0.787 nan 8.310 nan 0.000 0.531 90 H N 2.112 121.155 119.070 -0.045 0.000 2.535 90 H HA 0.334 4.888 4.556 -0.003 0.000 0.232 90 H C -0.151 175.174 175.328 -0.005 0.000 1.405 90 H CA -0.339 55.598 56.048 -0.184 0.000 1.224 90 H CB 0.338 29.779 29.762 -0.535 0.000 1.763 90 H HN 0.360 nan 8.280 nan 0.000 0.529 91 T N -1.291 113.457 114.554 0.323 0.000 2.913 91 T HA 0.727 5.076 4.350 -0.003 0.000 0.287 91 T C 0.972 176.002 174.700 0.550 0.000 1.008 91 T CA 0.032 62.383 62.100 0.419 0.000 1.067 91 T CB 1.986 71.045 68.868 0.320 0.000 0.996 91 T HN 0.649 nan 8.240 nan 0.000 0.513 92 G N 1.578 110.691 108.800 0.522 0.000 2.298 92 G HA2 0.008 3.966 3.960 -0.003 0.000 0.309 92 G HA3 0.008 3.966 3.960 -0.003 0.000 0.309 92 G C -1.435 173.732 174.900 0.444 0.000 1.279 92 G CA -1.092 44.261 45.100 0.421 0.000 1.042 92 G HN 0.870 nan 8.290 nan 0.000 0.480 93 N N 0.607 119.446 118.700 0.232 0.000 2.411 93 N HA 0.436 5.174 4.740 -0.003 0.000 0.259 93 N C -1.034 174.598 175.510 0.202 0.000 1.103 93 N CA 0.320 53.496 53.050 0.209 0.000 0.954 93 N CB 0.721 39.253 38.487 0.074 0.000 1.085 93 N HN 0.388 nan 8.380 nan 0.000 0.485 94 Y N 0.418 120.904 120.300 0.309 0.000 2.334 94 Y HA 0.241 4.790 4.550 -0.002 0.000 0.328 94 Y C 0.886 176.913 175.900 0.211 0.000 1.130 94 Y CA -0.371 57.946 58.100 0.361 0.000 1.163 94 Y CB 1.526 40.262 38.460 0.461 0.000 1.207 94 Y HN 0.223 nan 8.280 nan 0.000 0.471 95 T N 2.638 117.345 114.554 0.256 0.000 2.779 95 T HA 0.249 4.597 4.350 -0.003 0.000 0.280 95 T C -1.108 173.448 174.700 -0.238 0.000 0.987 95 T CA -0.533 61.562 62.100 -0.010 0.000 0.966 95 T CB 0.606 69.445 68.868 -0.049 0.000 0.933 95 T HN 0.736 nan 8.240 nan 0.000 0.442 96 c N 4.496 122.719 118.600 -0.629 0.000 2.273 96 c HA 0.586 5.154 4.570 -0.003 0.000 0.328 96 c C 0.075 173.817 174.090 -0.580 0.000 1.275 96 c CA -0.518 55.128 56.329 -1.138 0.000 1.704 96 c CB -0.702 40.925 42.510 -1.472 0.000 2.326 96 c HN 0.979 nan 8.230 nan 0.000 0.517 97 E N 4.652 124.623 120.200 -0.381 0.000 2.176 97 E HA 0.645 4.993 4.350 -0.003 0.000 0.267 97 E C -1.506 175.097 176.600 0.005 0.000 0.893 97 E CA -0.380 55.947 56.400 -0.122 0.000 0.761 97 E CB 1.754 31.415 29.700 -0.066 0.000 1.133 97 E HN 0.636 nan 8.360 nan 0.000 0.409 98 V N 3.311 123.305 119.914 0.133 0.000 2.604 98 V HA 0.491 4.610 4.120 -0.003 0.000 0.305 98 V C -0.362 175.812 176.094 0.133 0.000 1.043 98 V CA -0.613 61.775 62.300 0.148 0.000 0.888 98 V CB 2.115 34.019 31.823 0.135 0.000 0.995 98 V HN 0.741 nan 8.190 nan 0.000 0.429 99 T N 3.357 117.995 114.554 0.140 0.000 2.886 99 T HA 0.461 4.809 4.350 -0.003 0.000 0.292 99 T C -0.764 173.995 174.700 0.098 0.000 1.012 99 T CA -0.624 61.537 62.100 0.101 0.000 0.982 99 T CB 1.726 70.643 68.868 0.082 0.000 1.018 99 T HN 0.699 nan 8.240 nan 0.000 0.451 100 E N 2.635 122.870 120.200 0.058 0.000 2.113 100 E HA 0.369 4.717 4.350 -0.003 0.000 0.273 100 E C -0.206 176.416 176.600 0.036 0.000 0.924 100 E CA -0.520 55.910 56.400 0.049 0.000 0.764 100 E CB 1.162 30.879 29.700 0.028 0.000 1.104 100 E HN 0.464 nan 8.360 nan 0.000 0.406 101 L N 2.260 123.508 121.223 0.040 0.000 2.461 101 L HA 0.098 4.436 4.340 -0.003 0.000 0.272 101 L C 0.885 177.763 176.870 0.013 0.000 1.197 101 L CA -0.104 54.750 54.840 0.022 0.000 0.836 101 L CB -0.028 42.045 42.059 0.024 0.000 1.105 101 L HN 0.480 nan 8.230 nan 0.000 0.477 102 T N 2.412 116.968 114.554 0.004 0.000 2.908 102 T HA 0.118 4.467 4.350 -0.003 0.000 0.325 102 T C 0.170 174.872 174.700 0.004 0.000 1.092 102 T CA 0.176 62.277 62.100 0.001 0.000 1.125 102 T CB 0.136 69.002 68.868 -0.004 0.000 1.016 102 T HN 0.481 nan 8.240 nan 0.000 0.550 103 R N 1.726 122.228 120.500 0.003 0.000 2.574 103 R HA 0.480 4.818 4.340 -0.003 0.000 0.288 103 R C -0.482 175.820 176.300 0.002 0.000 1.004 103 R CA -0.860 55.242 56.100 0.004 0.000 0.895 103 R CB 2.047 32.351 30.300 0.006 0.000 1.191 103 R HN 0.820 nan 8.270 nan 0.000 0.444 104 E N 0.941 121.141 120.200 0.001 0.000 2.433 104 E HA 0.834 5.182 4.350 -0.003 0.000 0.273 104 E C -0.808 175.793 176.600 0.001 0.000 0.950 104 E CA -1.277 55.123 56.400 0.001 0.000 0.796 104 E CB 2.411 32.111 29.700 -0.001 0.000 1.330 104 E HN 0.606 nan 8.360 nan 0.000 0.455 105 G N 0.243 109.043 108.800 0.001 0.000 2.579 105 G HA2 0.473 4.431 3.960 -0.003 0.000 0.292 105 G HA3 0.473 4.431 3.960 -0.003 0.000 0.292 105 G C -1.804 173.097 174.900 0.001 0.000 1.484 105 G CA -0.595 44.505 45.100 0.001 0.000 0.813 105 G HN 0.795 nan 8.290 nan 0.000 0.515 106 E N -1.335 118.866 120.200 0.001 0.000 2.408 106 E HA 0.793 5.141 4.350 -0.003 0.000 0.275 106 E C -1.347 175.254 176.600 0.002 0.000 0.935 106 E CA -1.004 55.397 56.400 0.001 0.000 0.775 106 E CB 2.669 32.369 29.700 0.001 0.000 1.277 106 E HN 0.536 nan 8.360 nan 0.000 0.455 107 T N 0.896 115.452 114.554 0.002 0.000 2.894 107 T HA 0.518 4.866 4.350 -0.003 0.000 0.309 107 T C -1.525 173.177 174.700 0.003 0.000 1.208 107 T CA -0.641 61.460 62.100 0.003 0.000 1.016 107 T CB 0.986 69.856 68.868 0.003 0.000 1.192 107 T HN 0.502 nan 8.240 nan 0.000 0.491 108 I N 3.879 124.451 120.570 0.004 0.000 2.404 108 I HA 0.561 4.729 4.170 -0.003 0.000 0.293 108 I C -1.006 175.114 176.117 0.005 0.000 0.992 108 I CA -0.943 60.360 61.300 0.004 0.000 1.149 108 I CB 1.762 39.764 38.000 0.004 0.000 1.315 108 I HN 0.476 nan 8.210 nan 0.000 0.446 109 I N 5.017 125.591 120.570 0.006 0.000 2.533 109 I HA 0.289 4.457 4.170 -0.003 0.000 0.290 109 I C -0.132 175.991 176.117 0.010 0.000 1.056 109 I CA -0.445 60.860 61.300 0.008 0.000 1.057 109 I CB 1.841 39.846 38.000 0.008 0.000 1.240 109 I HN 0.510 nan 8.210 nan 0.000 0.423 110 E N 5.023 125.230 120.200 0.011 0.000 2.229 110 E HA 0.327 4.676 4.350 -0.003 0.000 0.283 110 E C -1.146 175.466 176.600 0.019 0.000 1.030 110 E CA -0.867 55.542 56.400 0.015 0.000 0.836 110 E CB 1.174 30.883 29.700 0.015 0.000 1.068 110 E HN 0.495 nan 8.360 nan 0.000 0.401 111 L N 5.702 126.940 121.223 0.024 0.000 2.283 111 L HA 0.252 4.590 4.340 -0.003 0.000 0.287 111 L C -0.878 176.022 176.870 0.051 0.000 1.073 111 L CA 0.226 55.087 54.840 0.035 0.000 0.822 111 L CB 0.218 42.298 42.059 0.035 0.000 1.186 111 L HN 0.380 nan 8.230 nan 0.000 0.436 112 K N 4.634 125.067 120.400 0.055 0.000 2.156 112 K HA 0.339 4.657 4.320 -0.003 0.000 0.254 112 K C -1.507 175.162 176.600 0.116 0.000 0.950 112 K CA -0.793 55.537 56.287 0.072 0.000 0.849 112 K CB 2.016 34.538 32.500 0.037 0.000 1.100 112 K HN 0.426 nan 8.250 nan 0.000 0.434 113 Y N 1.780 122.080 120.300 -0.000 0.000 2.341 113 Y HA 0.333 4.882 4.550 -0.003 0.000 0.337 113 Y C -0.641 175.259 175.900 -0.000 0.000 1.014 113 Y CA -0.849 57.251 58.100 -0.000 0.000 1.111 113 Y CB 1.326 39.786 38.460 -0.000 0.000 1.194 113 Y HN 0.484 nan 8.280 nan 0.000 0.462 114 R N 5.419 125.525 120.500 -0.656 0.000 2.437 114 R HA 0.622 4.960 4.340 -0.003 0.000 0.310 114 R C -1.230 174.677 176.300 -0.655 0.000 0.955 114 R CA -0.628 55.193 56.100 -0.465 0.000 0.851 114 R CB 1.159 31.308 30.300 -0.253 0.000 1.161 114 R HN 0.689 nan 8.270 nan 0.000 0.446 115 V N 0.000 119.718 119.914 -0.326 0.000 2.409 115 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 115 V CA 0.000 62.203 62.300 -0.162 0.000 1.235 115 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556