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_C 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 0.000 176.770 176.870 -0.167 0.000 1.165 2 L CA 0.000 54.759 54.840 -0.134 0.000 0.813 2 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 3 L N 2.362 123.431 121.223 -0.258 0.000 2.334 3 L HA 0.650 4.988 4.340 -0.003 0.000 0.273 3 L C -1.032 175.644 176.870 -0.323 0.000 1.013 3 L CA -0.490 54.278 54.840 -0.120 0.000 0.816 3 L CB 1.866 43.907 42.059 -0.029 0.000 1.278 3 L HN 0.293 nan 8.230 nan 0.000 0.431 4 F N 0.096 120.069 119.950 0.038 0.000 2.522 4 F HA 0.301 4.825 4.527 -0.004 0.000 0.324 4 F C 0.365 176.209 175.800 0.074 0.000 1.077 4 F CA -0.863 57.175 58.000 0.063 0.000 0.944 4 F CB 1.430 40.459 39.000 0.050 0.000 1.175 4 F HN 0.389 nan 8.300 nan 0.000 0.468 5 N N 2.934 121.801 118.700 0.279 0.000 2.508 5 N HA 0.078 4.816 4.740 -0.003 0.000 0.253 5 N C -0.811 174.835 175.510 0.226 0.000 1.145 5 N CA -0.140 53.025 53.050 0.191 0.000 0.973 5 N CB 0.102 38.660 38.487 0.117 0.000 1.305 5 N HN 0.491 nan 8.380 nan 0.000 0.506 6 K N 1.687 122.193 120.400 0.176 0.000 2.295 6 K HA 0.222 4.540 4.320 -0.003 0.000 0.270 6 K C -0.441 176.234 176.600 0.126 0.000 1.011 6 K CA 0.070 56.446 56.287 0.149 0.000 0.953 6 K CB 0.705 33.266 32.500 0.102 0.000 0.956 6 K HN 0.400 nan 8.250 nan 0.000 0.477 7 T N 2.215 116.845 114.554 0.126 0.000 2.890 7 T HA 0.120 4.468 4.350 -0.003 0.000 0.295 7 T C 0.752 175.511 174.700 0.099 0.000 0.993 7 T CA -0.752 61.416 62.100 0.114 0.000 0.979 7 T CB 1.594 70.549 68.868 0.144 0.000 0.967 7 T HN 0.596 nan 8.240 nan 0.000 0.441 8 K N 2.793 123.242 120.400 0.082 0.000 2.009 8 K HA -0.054 4.265 4.320 -0.003 0.000 0.210 8 K C 0.763 177.420 176.600 0.096 0.000 1.049 8 K CA 1.340 57.673 56.287 0.077 0.000 0.929 8 K CB 0.132 32.669 32.500 0.063 0.000 0.714 8 K HN 0.660 nan 8.250 nan 0.000 0.440 9 S N -0.826 114.933 115.700 0.098 0.000 2.579 9 S HA 0.538 5.006 4.470 -0.003 0.000 0.272 9 S C -0.731 173.934 174.600 0.108 0.000 1.141 9 S CA -0.629 57.638 58.200 0.112 0.000 0.843 9 S CB 2.019 65.279 63.200 0.100 0.000 1.122 9 S HN 0.199 nan 8.310 nan 0.000 0.468 10 V N -1.444 118.542 119.914 0.120 0.000 3.007 10 V HA 0.858 4.976 4.120 -0.003 0.000 0.311 10 V C -0.821 175.358 176.094 0.141 0.000 1.120 10 V CA -0.709 61.657 62.300 0.110 0.000 0.980 10 V CB 1.516 33.392 31.823 0.089 0.000 1.033 10 V HN 1.172 nan 8.190 nan 0.000 0.429 11 E N 2.121 122.402 120.200 0.136 0.000 2.238 11 E HA 0.749 5.097 4.350 -0.003 0.000 0.267 11 E C -1.604 175.131 176.600 0.224 0.000 0.887 11 E CA -0.831 55.662 56.400 0.155 0.000 0.769 11 E CB 2.369 32.114 29.700 0.076 0.000 1.187 11 E HN 0.807 nan 8.360 nan 0.000 0.416 12 F N 0.343 120.301 119.950 0.014 0.000 2.603 12 F HA 0.750 5.275 4.527 -0.003 0.000 0.317 12 F C -0.433 175.381 175.800 0.024 0.000 1.066 12 F CA -0.663 57.339 58.000 0.004 0.000 0.941 12 F CB 1.580 40.566 39.000 -0.024 0.000 1.291 12 F HN 0.391 nan 8.300 nan 0.000 0.472 13 T N -1.458 113.089 114.554 -0.012 0.000 2.762 13 T HA 0.357 4.705 4.350 -0.003 0.000 0.272 13 T C 0.192 174.944 174.700 0.087 0.000 0.982 13 T CA -0.404 61.660 62.100 -0.060 0.000 1.013 13 T CB 0.987 69.869 68.868 0.023 0.000 1.309 13 T HN 0.683 nan 8.240 nan 0.000 0.572 14 F N 1.372 121.303 119.950 -0.032 0.000 2.250 14 F HA 0.138 4.664 4.527 -0.003 0.000 0.301 14 F C 2.394 178.224 175.800 0.049 0.000 1.077 14 F CA 1.880 59.891 58.000 0.018 0.000 1.348 14 F CB -0.800 38.196 39.000 -0.008 0.000 1.040 14 F HN 0.774 nan 8.300 nan 0.000 0.509 15 G N -0.544 108.333 108.800 0.128 0.000 2.448 15 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.219 15 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.219 15 G C 0.512 175.417 174.900 0.008 0.000 1.127 15 G CA 0.256 45.391 45.100 0.058 0.000 0.766 15 G HN 0.302 nan 8.290 nan 0.000 0.552 16 N N 1.563 120.290 118.700 0.045 0.000 2.421 16 N HA 0.215 4.953 4.740 -0.003 0.000 0.260 16 N C 0.387 175.861 175.510 -0.060 0.000 1.173 16 N CA -0.161 52.903 53.050 0.024 0.000 0.960 16 N CB 1.172 39.725 38.487 0.111 0.000 1.273 16 N HN -0.018 nan 8.380 nan 0.000 0.497 17 D N -0.077 120.271 120.400 -0.087 0.000 2.144 17 D HA -0.091 4.547 4.640 -0.003 0.000 0.199 17 D C 0.739 176.959 176.300 -0.133 0.000 0.984 17 D CA 1.328 55.258 54.000 -0.118 0.000 0.834 17 D CB 0.114 40.858 40.800 -0.093 0.000 0.955 17 D HN 0.556 nan 8.370 nan 0.000 0.465 18 T N -2.267 112.208 114.554 -0.132 0.000 2.908 18 T HA 0.609 4.957 4.350 -0.003 0.000 0.290 18 T C -0.346 174.230 174.700 -0.207 0.000 1.034 18 T CA -0.916 61.082 62.100 -0.170 0.000 1.010 18 T CB 2.629 71.411 68.868 -0.144 0.000 1.068 18 T HN -0.263 nan 8.240 nan 0.000 0.481 19 V N 2.215 121.951 119.914 -0.296 0.000 2.495 19 V HA 0.586 4.704 4.120 -0.003 0.000 0.298 19 V C -0.461 175.436 176.094 -0.328 0.000 1.031 19 V CA -0.708 61.364 62.300 -0.381 0.000 0.871 19 V CB 1.775 33.211 31.823 -0.645 0.000 0.988 19 V HN 0.903 nan 8.190 nan 0.000 0.432 20 V N 6.397 126.157 119.914 -0.257 0.000 2.448 20 V HA 0.521 4.639 4.120 -0.003 0.000 0.295 20 V C -0.244 175.707 176.094 -0.237 0.000 1.025 20 V CA -0.440 61.714 62.300 -0.242 0.000 0.859 20 V CB 1.805 33.547 31.823 -0.136 0.000 0.988 20 V HN 0.665 nan 8.190 nan 0.000 0.431 21 I N 7.418 127.781 120.570 -0.346 0.000 2.355 21 I HA 0.373 4.541 4.170 -0.003 0.000 0.288 21 I C -2.278 173.783 176.117 -0.093 0.000 0.999 21 I CA -2.013 59.126 61.300 -0.268 0.000 1.163 21 I CB 2.184 39.863 38.000 -0.535 0.000 1.316 21 I HN 0.401 nan 8.210 nan 0.000 0.454 22 P HA 0.059 nan 4.420 nan 0.000 0.275 22 P C -0.836 176.577 177.300 0.188 0.000 1.227 22 P CA -0.232 62.961 63.100 0.154 0.000 0.781 22 P CB 1.433 33.357 31.700 0.372 0.000 0.906 23 c N 5.323 123.855 118.600 -0.114 0.000 2.705 23 c HA 0.640 5.208 4.570 -0.003 0.000 0.369 23 c C -1.712 172.196 174.090 -0.303 0.000 1.069 23 c CA -0.464 55.872 56.329 0.012 0.000 1.260 23 c CB -0.835 41.760 42.510 0.141 0.000 1.764 23 c HN 0.451 nan 8.230 nan 0.000 0.469 24 F N 5.482 125.587 119.950 0.257 0.000 2.577 24 F HA 0.450 4.975 4.527 -0.003 0.000 0.344 24 F C 0.168 176.009 175.800 0.069 0.000 1.145 24 F CA -0.660 57.425 58.000 0.141 0.000 0.996 24 F CB 1.722 40.781 39.000 0.098 0.000 1.248 24 F HN 0.326 nan 8.300 nan 0.000 0.447 25 V N 2.329 122.257 119.914 0.023 0.000 2.530 25 V HA 0.158 4.276 4.120 -0.003 0.000 0.282 25 V C 0.935 176.970 176.094 -0.098 0.000 1.048 25 V CA 0.074 62.197 62.300 -0.294 0.000 0.997 25 V CB 1.268 32.851 31.823 -0.400 0.000 0.987 25 V HN 0.930 nan 8.190 nan 0.000 0.477 26 T N -0.448 114.036 114.554 -0.116 0.000 3.044 26 T HA 0.023 4.371 4.350 -0.003 0.000 0.250 26 T C 0.745 175.415 174.700 -0.051 0.000 1.081 26 T CA 0.370 62.446 62.100 -0.040 0.000 1.040 26 T CB -0.212 68.647 68.868 -0.015 0.000 0.962 26 T HN 0.689 nan 8.240 nan 0.000 0.506 27 N N 0.681 119.328 118.700 -0.089 0.000 2.571 27 N HA 0.195 4.933 4.740 -0.003 0.000 0.298 27 N C -0.293 175.176 175.510 -0.067 0.000 1.671 27 N CA -0.543 52.468 53.050 -0.065 0.000 0.900 27 N CB -0.173 38.278 38.487 -0.061 0.000 1.365 27 N HN 0.160 nan 8.380 nan 0.000 0.493 28 M N 0.536 120.099 119.600 -0.062 0.000 2.252 28 M HA 0.077 4.555 4.480 -0.003 0.000 0.333 28 M C 0.859 177.145 176.300 -0.022 0.000 1.111 28 M CA 0.724 55.998 55.300 -0.044 0.000 1.140 28 M CB 0.478 33.063 32.600 -0.026 0.000 1.538 28 M HN 0.309 nan 8.290 nan 0.000 0.448 29 E N 1.023 121.214 120.200 -0.014 0.000 2.399 29 E HA 0.228 4.576 4.350 -0.003 0.000 0.205 29 E C 0.283 176.886 176.600 0.005 0.000 0.906 29 E CA -0.145 56.252 56.400 -0.005 0.000 0.998 29 E CB 0.513 30.210 29.700 -0.006 0.000 1.002 29 E HN 0.829 nan 8.360 nan 0.000 0.501 30 A N 1.476 124.303 122.820 0.011 0.000 2.561 30 A HA -0.047 4.271 4.320 -0.003 0.000 0.234 30 A C 0.725 178.322 177.584 0.023 0.000 1.055 30 A CA 0.379 52.428 52.037 0.022 0.000 0.756 30 A CB 0.300 19.322 19.000 0.036 0.000 0.986 30 A HN 0.065 nan 8.150 nan 0.000 0.505 31 Q N 0.444 120.258 119.800 0.024 0.000 2.217 31 Q HA 0.154 4.493 4.340 -0.003 0.000 0.217 31 Q C -0.472 175.545 176.000 0.029 0.000 0.844 31 Q CA 0.093 55.910 55.803 0.023 0.000 0.957 31 Q CB 0.468 29.216 28.738 0.017 0.000 1.127 31 Q HN 0.759 nan 8.270 nan 0.000 0.503 32 N N -0.061 118.662 118.700 0.038 0.000 2.425 32 N HA 0.034 4.772 4.740 -0.003 0.000 0.289 32 N C 0.546 176.098 175.510 0.070 0.000 1.074 32 N CA 0.153 53.231 53.050 0.047 0.000 0.905 32 N CB 1.581 40.091 38.487 0.038 0.000 1.586 32 N HN -0.058 nan 8.380 nan 0.000 0.490 33 T N -0.522 114.091 114.554 0.098 0.000 2.977 33 T HA -0.112 4.237 4.350 -0.003 0.000 0.271 33 T C 1.469 176.259 174.700 0.149 0.000 1.105 33 T CA 1.645 63.845 62.100 0.167 0.000 1.116 33 T CB -0.412 68.604 68.868 0.248 0.000 0.878 33 T HN 0.476 nan 8.240 nan 0.000 0.509 34 T N 2.336 116.942 114.554 0.087 0.000 2.760 34 T HA -0.126 4.222 4.350 -0.003 0.000 0.269 34 T C 1.442 176.163 174.700 0.034 0.000 1.047 34 T CA 1.691 63.814 62.100 0.038 0.000 1.139 34 T CB -0.337 68.548 68.868 0.028 0.000 0.855 34 T HN 0.668 nan 8.240 nan 0.000 0.471 35 E N 0.127 120.359 120.200 0.053 0.000 2.444 35 E HA 0.193 4.541 4.350 -0.003 0.000 0.191 35 E C -0.527 176.120 176.600 0.077 0.000 1.041 35 E CA -0.196 56.234 56.400 0.051 0.000 0.883 35 E CB 0.631 30.355 29.700 0.040 0.000 1.024 35 E HN 0.210 nan 8.360 nan 0.000 0.470 36 V N 0.902 120.880 119.914 0.108 0.000 2.628 36 V HA 0.345 4.463 4.120 -0.003 0.000 0.306 36 V C -1.067 175.136 176.094 0.182 0.000 1.045 36 V CA -0.960 61.433 62.300 0.156 0.000 0.905 36 V CB 1.327 33.258 31.823 0.180 0.000 0.997 36 V HN 0.071 nan 8.190 nan 0.000 0.436 37 Y N 2.842 123.186 120.300 0.074 0.000 2.406 37 Y HA 0.740 5.288 4.550 -0.002 0.000 0.340 37 Y C -0.726 175.249 175.900 0.125 0.000 0.975 37 Y CA -0.637 57.497 58.100 0.056 0.000 1.056 37 Y CB 2.122 40.577 38.460 -0.007 0.000 1.210 37 Y HN 0.423 nan 8.280 nan 0.000 0.448 38 V N 6.059 126.060 119.914 0.144 0.000 2.540 38 V HA 0.497 4.615 4.120 -0.003 0.000 0.302 38 V C -0.921 175.313 176.094 0.233 0.000 1.035 38 V CA -1.082 61.360 62.300 0.235 0.000 0.873 38 V CB 1.757 33.769 31.823 0.315 0.000 0.992 38 V HN 0.673 nan 8.190 nan 0.000 0.428 39 K N 3.346 123.876 120.400 0.216 0.000 2.443 39 K HA 0.494 4.812 4.320 -0.003 0.000 0.252 39 K C -2.069 174.584 176.600 0.089 0.000 0.933 39 K CA -0.554 55.867 56.287 0.222 0.000 0.792 39 K CB 1.797 34.433 32.500 0.227 0.000 1.185 39 K HN 0.617 nan 8.250 nan 0.000 0.425 40 W N 3.521 124.920 121.300 0.164 0.000 2.520 40 W HA 0.440 5.098 4.660 -0.003 0.000 0.323 40 W C -0.339 176.217 176.519 0.061 0.000 1.062 40 W CA -0.474 56.942 57.345 0.117 0.000 1.215 40 W CB 1.666 31.196 29.460 0.116 0.000 1.340 40 W HN 0.293 nan 8.180 nan 0.000 0.516 41 K N 2.966 123.533 120.400 0.278 0.000 2.371 41 K HA 0.662 4.980 4.320 -0.003 0.000 0.251 41 K C -1.752 174.919 176.600 0.117 0.000 0.934 41 K CA -1.128 55.234 56.287 0.124 0.000 0.798 41 K CB 2.747 35.268 32.500 0.035 0.000 1.204 41 K HN 0.306 nan 8.250 nan 0.000 0.427 42 F N 1.958 121.787 119.950 -0.201 0.000 2.573 42 F HA 0.238 4.763 4.527 -0.003 0.000 0.316 42 F C -0.486 175.207 175.800 -0.178 0.000 1.148 42 F CA -0.630 57.162 58.000 -0.347 0.000 0.940 42 F CB 1.284 39.919 39.000 -0.608 0.000 1.214 42 F HN 0.587 nan 8.300 nan 0.000 0.448 43 K N 4.556 124.474 120.400 -0.803 0.000 3.071 43 K HA -0.206 4.112 4.320 -0.003 0.000 0.262 43 K C 0.887 177.351 176.600 -0.226 0.000 0.977 43 K CA 0.987 56.956 56.287 -0.530 0.000 0.721 43 K CB -1.606 30.559 32.500 -0.558 0.000 1.293 43 K HN 1.482 nan 8.250 nan 0.000 0.475 44 G N 0.023 108.722 108.800 -0.168 0.000 2.179 44 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.260 44 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.260 44 G C -0.043 174.829 174.900 -0.048 0.000 0.977 44 G CA 0.718 45.765 45.100 -0.088 0.000 0.641 44 G HN 0.522 nan 8.290 nan 0.000 0.533 45 R N 0.161 120.639 120.500 -0.037 0.000 2.664 45 R HA 0.606 4.944 4.340 -0.003 0.000 0.286 45 R C -1.529 174.774 176.300 0.004 0.000 0.967 45 R CA -1.065 55.035 56.100 -0.001 0.000 0.933 45 R CB 1.203 31.519 30.300 0.027 0.000 1.146 45 R HN -0.017 nan 8.270 nan 0.000 0.468 46 D N 2.579 122.990 120.400 0.018 0.000 2.342 46 D HA 0.062 4.700 4.640 -0.003 0.000 0.260 46 D C 0.903 177.207 176.300 0.007 0.000 1.278 46 D CA -0.027 53.995 54.000 0.036 0.000 0.910 46 D CB 0.695 41.523 40.800 0.047 0.000 1.079 46 D HN 0.596 nan 8.370 nan 0.000 0.496 47 I N 0.149 120.698 120.570 -0.035 0.000 3.968 47 I HA 0.274 4.442 4.170 -0.003 0.000 0.328 47 I C -0.271 175.854 176.117 0.013 0.000 1.290 47 I CA -0.065 61.112 61.300 -0.205 0.000 1.163 47 I CB -0.070 37.375 38.000 -0.925 0.000 1.024 47 I HN 0.160 nan 8.210 nan 0.000 0.413 48 Y N 1.113 121.422 120.300 0.016 0.000 2.424 48 Y HA 0.565 5.113 4.550 -0.003 0.000 0.323 48 Y C -1.200 174.781 175.900 0.135 0.000 1.174 48 Y CA -0.658 57.484 58.100 0.070 0.000 1.060 48 Y CB 1.261 39.751 38.460 0.050 0.000 1.314 48 Y HN 0.142 nan 8.280 nan 0.000 0.439 49 T N 2.986 117.183 114.554 -0.595 0.000 2.893 49 T HA 0.606 4.954 4.350 -0.003 0.000 0.293 49 T C -1.683 172.569 174.700 -0.748 0.000 1.027 49 T CA -0.588 61.247 62.100 -0.441 0.000 0.988 49 T CB 1.645 70.395 68.868 -0.196 0.000 1.043 49 T HN 0.563 nan 8.240 nan 0.000 0.461 50 F N 2.801 122.412 119.950 -0.566 0.000 2.427 50 F HA 0.528 5.054 4.527 -0.002 0.000 0.348 50 F C -0.696 174.695 175.800 -0.682 0.000 1.125 50 F CA -1.160 56.589 58.000 -0.418 0.000 0.989 50 F CB 1.421 40.398 39.000 -0.038 0.000 1.165 50 F HN 0.667 nan 8.300 nan 0.000 0.442 51 D N 4.447 124.151 120.400 -1.161 0.000 2.443 51 D HA 0.240 4.878 4.640 -0.003 0.000 0.221 51 D C 1.174 176.795 176.300 -1.133 0.000 1.097 51 D CA 0.050 53.452 54.000 -0.997 0.000 0.865 51 D CB 1.566 42.109 40.800 -0.428 0.000 1.034 51 D HN 0.827 nan 8.370 nan 0.000 0.511 52 G N 2.882 111.042 108.800 -1.066 0.000 2.432 52 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 52 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 52 G C 1.392 176.130 174.900 -0.270 0.000 1.135 52 G CA 0.897 45.589 45.100 -0.681 0.000 0.767 52 G HN 0.574 nan 8.290 nan 0.000 0.550 53 A N 0.474 123.185 122.820 -0.181 0.000 1.933 53 A HA 0.139 4.457 4.320 -0.003 0.000 0.218 53 A C 2.285 179.814 177.584 -0.093 0.000 1.175 53 A CA 1.122 53.109 52.037 -0.083 0.000 0.628 53 A CB -0.254 18.725 19.000 -0.034 0.000 0.814 53 A HN 0.368 nan 8.150 nan 0.000 0.444 54 L N -1.680 119.453 121.223 -0.149 0.000 2.529 54 L HA 0.080 4.418 4.340 -0.003 0.000 0.223 54 L C 0.293 177.096 176.870 -0.112 0.000 1.113 54 L CA 0.001 54.772 54.840 -0.115 0.000 0.861 54 L CB -0.390 41.602 42.059 -0.112 0.000 1.012 54 L HN 0.350 nan 8.230 nan 0.000 0.461 55 N N 2.037 120.634 118.700 -0.173 0.000 2.725 55 N HA -0.181 4.557 4.740 -0.003 0.000 0.251 55 N C -0.637 174.880 175.510 0.012 0.000 1.031 55 N CA 1.054 54.088 53.050 -0.027 0.000 0.720 55 N CB -0.612 37.909 38.487 0.057 0.000 0.930 55 N HN 0.458 nan 8.380 nan 0.000 0.543 56 K N -0.291 120.038 120.400 -0.118 0.000 2.498 56 K HA 0.511 4.829 4.320 -0.003 0.000 0.254 56 K C -0.823 175.739 176.600 -0.064 0.000 0.933 56 K CA -0.656 55.606 56.287 -0.042 0.000 0.806 56 K CB 1.833 34.289 32.500 -0.073 0.000 1.301 56 K HN -0.047 nan 8.250 nan 0.000 0.432 57 S N 0.706 116.411 115.700 0.008 0.000 2.532 57 S HA 0.587 5.055 4.470 -0.003 0.000 0.301 57 S C -0.856 173.651 174.600 -0.156 0.000 1.083 57 S CA -0.667 57.468 58.200 -0.107 0.000 1.025 57 S CB 1.890 65.124 63.200 0.058 0.000 1.056 57 S HN 0.502 nan 8.310 nan 0.000 0.494 58 T N 1.941 116.321 114.554 -0.291 0.000 2.881 58 T HA 0.664 5.013 4.350 -0.003 0.000 0.290 58 T C -0.582 174.032 174.700 -0.144 0.000 1.000 58 T CA -0.700 61.307 62.100 -0.155 0.000 0.978 58 T CB 1.317 70.117 68.868 -0.114 0.000 0.997 58 T HN 0.616 nan 8.240 nan 0.000 0.443 59 V N 0.984 120.890 119.914 -0.013 0.000 2.962 59 V HA 0.919 5.037 4.120 -0.003 0.000 0.313 59 V C -2.742 173.404 176.094 0.086 0.000 1.099 59 V CA -2.495 59.848 62.300 0.072 0.000 0.971 59 V CB 1.581 33.498 31.823 0.156 0.000 1.028 59 V HN 0.680 nan 8.190 nan 0.000 0.430 60 P HA 0.414 nan 4.420 nan 0.000 0.278 60 P C 0.667 178.055 177.300 0.147 0.000 1.266 60 P CA -0.181 62.998 63.100 0.131 0.000 0.807 60 P CB 1.181 32.979 31.700 0.163 0.000 1.094 61 T N -0.192 114.428 114.554 0.110 0.000 2.833 61 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 61 T C 1.127 175.876 174.700 0.082 0.000 1.054 61 T CA 1.827 63.977 62.100 0.084 0.000 1.135 61 T CB -0.672 68.232 68.868 0.060 0.000 0.869 61 T HN 0.654 nan 8.240 nan 0.000 0.466 62 D N 0.149 120.612 120.400 0.106 0.000 2.363 62 D HA -0.066 4.572 4.640 -0.003 0.000 0.220 62 D C 0.381 176.590 176.300 -0.152 0.000 0.994 62 D CA 0.381 54.402 54.000 0.035 0.000 0.890 62 D CB -0.431 40.425 40.800 0.094 0.000 0.906 62 D HN 0.403 nan 8.370 nan 0.000 0.530 63 F N 0.887 120.853 119.950 0.027 0.000 2.818 63 F HA 0.180 4.706 4.527 -0.003 0.000 0.369 63 F C 1.756 177.566 175.800 0.017 0.000 1.327 63 F CA -0.559 57.442 58.000 0.001 0.000 1.211 63 F CB 0.648 39.630 39.000 -0.029 0.000 1.036 63 F HN -0.118 nan 8.300 nan 0.000 0.510 64 S N -1.195 114.575 115.700 0.116 0.000 2.442 64 S HA -0.180 4.288 4.470 -0.003 0.000 0.236 64 S C 2.053 176.694 174.600 0.069 0.000 1.007 64 S CA 1.359 59.612 58.200 0.089 0.000 0.965 64 S CB -0.447 62.783 63.200 0.050 0.000 0.773 64 S HN 0.412 nan 8.310 nan 0.000 0.504 65 S N 1.222 116.948 115.700 0.042 0.000 2.528 65 S HA 0.520 4.989 4.470 -0.003 0.000 0.219 65 S C 0.824 175.418 174.600 -0.010 0.000 0.985 65 S CA 0.009 58.209 58.200 0.001 0.000 0.914 65 S CB -0.537 62.637 63.200 -0.043 0.000 0.776 65 S HN 0.773 nan 8.310 nan 0.000 0.526 66 A N 2.239 125.085 122.820 0.043 0.000 2.546 66 A HA 0.475 4.793 4.320 -0.003 0.000 0.243 66 A C 0.258 177.780 177.584 -0.103 0.000 1.063 66 A CA -0.185 51.826 52.037 -0.044 0.000 0.757 66 A CB -0.104 18.929 19.000 0.055 0.000 0.991 66 A HN 0.784 nan 8.150 nan 0.000 0.503 67 K N 1.303 121.467 120.400 -0.393 0.000 2.579 67 K HA 0.757 5.075 4.320 -0.003 0.000 0.284 67 K C -0.840 175.338 176.600 -0.703 0.000 0.990 67 K CA -0.787 55.206 56.287 -0.490 0.000 0.880 67 K CB 1.305 33.699 32.500 -0.177 0.000 1.488 67 K HN 0.816 nan 8.250 nan 0.000 0.425 68 I N -2.334 117.871 120.570 -0.607 0.000 2.957 68 I HA 0.520 4.688 4.170 -0.003 0.000 0.310 68 I C -0.812 175.153 176.117 -0.254 0.000 1.063 68 I CA -0.908 60.156 61.300 -0.394 0.000 1.033 68 I CB 2.215 40.032 38.000 -0.305 0.000 1.230 68 I HN 0.438 nan 8.210 nan 0.000 0.447 69 E N 3.203 123.278 120.200 -0.210 0.000 2.001 69 E HA 0.173 4.521 4.350 -0.003 0.000 0.279 69 E C 0.946 177.428 176.600 -0.196 0.000 1.045 69 E CA -0.272 56.027 56.400 -0.168 0.000 0.833 69 E CB 1.665 31.292 29.700 -0.121 0.000 1.077 69 E HN 0.606 nan 8.360 nan 0.000 0.397 70 V N 2.505 122.263 119.914 -0.260 0.000 2.469 70 V HA -0.276 3.842 4.120 -0.003 0.000 0.251 70 V C 2.268 178.254 176.094 -0.179 0.000 1.064 70 V CA 2.274 64.361 62.300 -0.354 0.000 1.066 70 V CB -0.601 30.927 31.823 -0.493 0.000 0.667 70 V HN 0.601 nan 8.190 nan 0.000 0.461 71 S N -0.464 115.168 115.700 -0.115 0.000 2.507 71 S HA -0.157 4.312 4.470 -0.003 0.000 0.235 71 S C 1.601 176.175 174.600 -0.044 0.000 0.988 71 S CA 0.796 58.960 58.200 -0.061 0.000 0.944 71 S CB -0.190 62.983 63.200 -0.044 0.000 0.762 71 S HN 0.632 nan 8.310 nan 0.000 0.526 72 Q N -0.137 119.629 119.800 -0.058 0.000 2.247 72 Q HA 0.357 4.695 4.340 -0.003 0.000 0.211 72 Q C 1.561 177.547 176.000 -0.024 0.000 0.861 72 Q CA -0.064 55.722 55.803 -0.028 0.000 0.949 72 Q CB -0.120 28.600 28.738 -0.029 0.000 1.115 72 Q HN 0.477 nan 8.270 nan 0.000 0.507 73 L N 0.554 121.749 121.223 -0.046 0.000 2.093 73 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 73 L C 1.833 178.708 176.870 0.008 0.000 1.085 73 L CA 1.517 56.340 54.840 -0.029 0.000 0.755 73 L CB -0.469 41.558 42.059 -0.053 0.000 0.904 73 L HN 0.144 nan 8.230 nan 0.000 0.435 74 L N -0.214 121.017 121.223 0.013 0.000 2.291 74 L HA -0.155 4.183 4.340 -0.003 0.000 0.214 74 L C 2.093 178.976 176.870 0.021 0.000 1.120 74 L CA 1.124 55.977 54.840 0.022 0.000 0.799 74 L CB -0.610 41.462 42.059 0.023 0.000 0.925 74 L HN 0.408 nan 8.230 nan 0.000 0.446 75 K N 0.090 120.507 120.400 0.028 0.000 2.505 75 K HA 0.165 4.483 4.320 -0.003 0.000 0.192 75 K C 1.160 177.799 176.600 0.066 0.000 1.025 75 K CA 0.699 57.012 56.287 0.043 0.000 1.086 75 K CB 0.230 32.761 32.500 0.053 0.000 0.840 75 K HN 0.172 nan 8.250 nan 0.000 0.514 76 G N 1.604 110.431 108.800 0.045 0.000 2.176 76 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.232 76 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.232 76 G C -0.587 174.338 174.900 0.042 0.000 0.986 76 G CA 0.105 45.230 45.100 0.042 0.000 0.643 76 G HN 0.518 nan 8.290 nan 0.000 0.522 77 D N 0.973 121.387 120.400 0.024 0.000 2.365 77 D HA 0.637 5.275 4.640 -0.003 0.000 0.237 77 D C 0.821 177.022 176.300 -0.165 0.000 1.190 77 D CA 0.438 54.336 54.000 -0.170 0.000 0.867 77 D CB 0.641 41.419 40.800 -0.037 0.000 1.050 77 D HN 0.607 nan 8.370 nan 0.000 0.491 78 A N 3.137 125.854 122.820 -0.171 0.000 2.630 78 A HA 0.256 4.574 4.320 -0.003 0.000 0.290 78 A C 0.566 178.217 177.584 0.111 0.000 1.267 78 A CA -0.508 51.532 52.037 0.005 0.000 0.950 78 A CB -0.030 19.022 19.000 0.087 0.000 1.144 78 A HN 0.391 nan 8.150 nan 0.000 0.527 79 S N 0.257 115.877 115.700 -0.134 0.000 2.549 79 S HA 0.284 4.752 4.470 -0.003 0.000 0.286 79 S C -0.123 174.324 174.600 -0.254 0.000 1.314 79 S CA -0.001 58.118 58.200 -0.136 0.000 1.062 79 S CB 0.705 63.742 63.200 -0.270 0.000 0.865 79 S HN 0.518 nan 8.310 nan 0.000 0.498 80 L N 3.925 124.807 121.223 -0.569 0.000 2.312 80 L HA 0.469 4.807 4.340 -0.003 0.000 0.281 80 L C -0.472 176.008 176.870 -0.651 0.000 1.070 80 L CA 0.226 54.506 54.840 -0.933 0.000 0.805 80 L CB 0.591 41.505 42.059 -1.908 0.000 1.174 80 L HN 0.531 nan 8.230 nan 0.000 0.434 81 K N 6.930 127.010 120.400 -0.533 0.000 2.324 81 K HA 0.721 5.039 4.320 -0.003 0.000 0.253 81 K C -0.913 175.482 176.600 -0.342 0.000 0.932 81 K CA -0.532 55.525 56.287 -0.384 0.000 0.799 81 K CB 2.010 34.342 32.500 -0.280 0.000 1.154 81 K HN 0.743 nan 8.250 nan 0.000 0.425 82 M N -0.750 118.669 119.600 -0.302 0.000 2.622 82 M HA 0.492 4.970 4.480 -0.003 0.000 0.276 82 M C -1.545 174.626 176.300 -0.215 0.000 1.265 82 M CA -1.044 54.122 55.300 -0.224 0.000 0.850 82 M CB 1.811 34.300 32.600 -0.185 0.000 1.720 82 M HN 0.208 nan 8.290 nan 0.000 0.465 83 D N 2.116 122.418 120.400 -0.164 0.000 2.399 83 D HA 0.091 4.729 4.640 -0.003 0.000 0.241 83 D C 0.732 176.912 176.300 -0.200 0.000 1.133 83 D CA 0.065 53.968 54.000 -0.160 0.000 0.890 83 D CB 1.355 42.084 40.800 -0.117 0.000 1.201 83 D HN 0.762 nan 8.370 nan 0.000 0.432 84 K N -0.391 119.886 120.400 -0.205 0.000 2.209 84 K HA -0.158 4.160 4.320 -0.003 0.000 0.204 84 K C 1.497 178.013 176.600 -0.139 0.000 1.048 84 K CA 1.343 57.496 56.287 -0.223 0.000 0.940 84 K CB -0.117 32.298 32.500 -0.142 0.000 0.729 84 K HN 0.267 nan 8.250 nan 0.000 0.451 85 S N 0.900 116.526 115.700 -0.123 0.000 2.423 85 S HA -0.140 4.328 4.470 -0.003 0.000 0.231 85 S C 1.255 175.779 174.600 -0.128 0.000 1.014 85 S CA 1.199 59.340 58.200 -0.098 0.000 0.965 85 S CB -0.197 62.953 63.200 -0.084 0.000 0.785 85 S HN 0.288 nan 8.310 nan 0.000 0.495 86 D N 1.626 121.937 120.400 -0.149 0.000 2.323 86 D HA 0.318 4.956 4.640 -0.003 0.000 0.209 86 D C 1.961 178.176 176.300 -0.141 0.000 0.973 86 D CA 0.942 54.832 54.000 -0.184 0.000 0.874 86 D CB -0.149 40.545 40.800 -0.176 0.000 0.930 86 D HN 0.562 nan 8.370 nan 0.000 0.521 87 A N 0.223 122.944 122.820 -0.166 0.000 1.943 87 A HA 0.003 4.321 4.320 -0.003 0.000 0.213 87 A C 2.358 179.970 177.584 0.048 0.000 1.181 87 A CA 0.300 52.238 52.037 -0.165 0.000 0.653 87 A CB -0.458 18.169 19.000 -0.621 0.000 0.833 87 A HN 0.072 nan 8.150 nan 0.000 0.451 88 V N 1.198 121.166 119.914 0.091 0.000 2.324 88 V HA -0.246 3.872 4.120 -0.003 0.000 0.250 88 V C 2.582 178.704 176.094 0.048 0.000 1.060 88 V CA 2.464 64.881 62.300 0.194 0.000 1.042 88 V CB -0.586 31.303 31.823 0.109 0.000 0.650 88 V HN 0.784 nan 8.190 nan 0.000 0.450 89 S N -1.979 113.617 115.700 -0.174 0.000 2.582 89 S HA 0.139 4.607 4.470 -0.003 0.000 0.234 89 S C 0.369 174.779 174.600 -0.317 0.000 0.961 89 S CA -0.285 57.765 58.200 -0.250 0.000 0.953 89 S CB -0.386 62.602 63.200 -0.353 0.000 0.800 89 S HN 0.787 nan 8.310 nan 0.000 0.471 90 H N 2.068 121.138 119.070 -0.001 0.000 2.439 90 H HA 0.329 4.883 4.556 -0.003 0.000 0.230 90 H C -0.231 175.087 175.328 -0.018 0.000 1.420 90 H CA -0.448 55.501 56.048 -0.166 0.000 1.305 90 H CB 0.544 30.027 29.762 -0.465 0.000 1.667 90 H HN 0.423 nan 8.280 nan 0.000 0.515 91 T N -1.184 113.576 114.554 0.344 0.000 2.928 91 T HA 0.802 5.150 4.350 -0.003 0.000 0.284 91 T C 0.890 175.910 174.700 0.533 0.000 1.008 91 T CA -0.145 62.205 62.100 0.416 0.000 1.057 91 T CB 2.309 71.358 68.868 0.302 0.000 1.018 91 T HN 0.640 nan 8.240 nan 0.000 0.493 92 G N 1.505 110.600 108.800 0.493 0.000 2.298 92 G HA2 0.022 3.980 3.960 -0.003 0.000 0.309 92 G HA3 0.022 3.980 3.960 -0.003 0.000 0.309 92 G C -1.470 173.684 174.900 0.424 0.000 1.279 92 G CA -1.093 44.244 45.100 0.395 0.000 1.042 92 G HN 0.851 nan 8.290 nan 0.000 0.480 93 N N 0.428 119.270 118.700 0.238 0.000 2.430 93 N HA 0.526 5.264 4.740 -0.003 0.000 0.265 93 N C -0.988 174.647 175.510 0.208 0.000 1.100 93 N CA 0.232 53.414 53.050 0.220 0.000 0.961 93 N CB 0.584 39.126 38.487 0.091 0.000 1.075 93 N HN 0.398 nan 8.380 nan 0.000 0.478 94 Y N 0.200 120.685 120.300 0.308 0.000 2.387 94 Y HA 0.311 4.859 4.550 -0.003 0.000 0.330 94 Y C 0.775 176.803 175.900 0.212 0.000 1.133 94 Y CA -0.490 57.829 58.100 0.365 0.000 1.152 94 Y CB 1.579 40.327 38.460 0.480 0.000 1.215 94 Y HN 0.232 nan 8.280 nan 0.000 0.466 95 T N 2.099 116.806 114.554 0.255 0.000 2.792 95 T HA 0.273 4.621 4.350 -0.003 0.000 0.280 95 T C -1.146 173.337 174.700 -0.361 0.000 0.990 95 T CA -0.563 61.504 62.100 -0.055 0.000 0.960 95 T CB 0.696 69.519 68.868 -0.074 0.000 0.939 95 T HN 0.740 nan 8.240 nan 0.000 0.439 96 c N 4.246 122.379 118.600 -0.779 0.000 2.281 96 c HA 0.597 5.165 4.570 -0.003 0.000 0.325 96 c C 0.007 173.717 174.090 -0.633 0.000 1.282 96 c CA -0.500 55.053 56.329 -1.294 0.000 1.640 96 c CB -0.600 40.959 42.510 -1.587 0.000 2.288 96 c HN 0.984 nan 8.230 nan 0.000 0.507 97 E N 4.735 124.683 120.200 -0.419 0.000 2.191 97 E HA 0.609 4.957 4.350 -0.003 0.000 0.263 97 E C -1.451 175.158 176.600 0.016 0.000 0.881 97 E CA -0.346 55.979 56.400 -0.125 0.000 0.757 97 E CB 1.753 31.410 29.700 -0.072 0.000 1.147 97 E HN 0.657 nan 8.360 nan 0.000 0.414 98 V N 3.298 123.297 119.914 0.142 0.000 2.555 98 V HA 0.487 4.605 4.120 -0.003 0.000 0.302 98 V C -0.210 175.958 176.094 0.123 0.000 1.038 98 V CA -0.598 61.791 62.300 0.147 0.000 0.887 98 V CB 2.028 33.930 31.823 0.131 0.000 0.991 98 V HN 0.712 nan 8.190 nan 0.000 0.434 99 T N 3.511 118.144 114.554 0.131 0.000 2.881 99 T HA 0.456 4.804 4.350 -0.003 0.000 0.290 99 T C -0.718 174.036 174.700 0.090 0.000 1.000 99 T CA -0.608 61.545 62.100 0.088 0.000 0.978 99 T CB 1.563 70.468 68.868 0.062 0.000 0.997 99 T HN 0.714 nan 8.240 nan 0.000 0.443 100 E N 2.675 122.905 120.200 0.050 0.000 2.133 100 E HA 0.418 4.766 4.350 -0.003 0.000 0.274 100 E C -0.212 176.406 176.600 0.028 0.000 0.930 100 E CA -0.563 55.863 56.400 0.043 0.000 0.770 100 E CB 1.386 31.100 29.700 0.023 0.000 1.104 100 E HN 0.443 nan 8.360 nan 0.000 0.403 101 L N 1.902 123.145 121.223 0.033 0.000 2.466 101 L HA 0.211 4.549 4.340 -0.003 0.000 0.257 101 L C 0.718 177.593 176.870 0.008 0.000 1.189 101 L CA -0.558 54.291 54.840 0.015 0.000 0.813 101 L CB 0.260 42.331 42.059 0.019 0.000 1.118 101 L HN 0.499 nan 8.230 nan 0.000 0.471 102 T N 1.792 116.346 114.554 -0.001 0.000 2.946 102 T HA 0.114 4.462 4.350 -0.003 0.000 0.312 102 T C 0.171 174.872 174.700 0.002 0.000 1.066 102 T CA 0.048 62.147 62.100 -0.002 0.000 1.138 102 T CB 0.132 68.996 68.868 -0.007 0.000 1.014 102 T HN 0.438 nan 8.240 nan 0.000 0.544 103 R N 1.908 122.410 120.500 0.002 0.000 2.686 103 R HA 0.556 4.894 4.340 -0.003 0.000 0.286 103 R C -0.242 176.058 176.300 0.001 0.000 0.969 103 R CA -0.853 55.249 56.100 0.003 0.000 0.898 103 R CB 2.261 32.565 30.300 0.005 0.000 1.183 103 R HN 0.904 nan 8.270 nan 0.000 0.456 104 E N 0.263 120.464 120.200 0.001 0.000 2.447 104 E HA 0.751 5.099 4.350 -0.003 0.000 0.279 104 E C -0.997 175.603 176.600 0.001 0.000 1.053 104 E CA -1.236 55.164 56.400 0.000 0.000 0.840 104 E CB 2.211 31.910 29.700 -0.001 0.000 1.409 104 E HN 0.657 nan 8.360 nan 0.000 0.461 105 G N 0.078 108.878 108.800 0.001 0.000 2.466 105 G HA2 0.489 4.447 3.960 -0.003 0.000 0.291 105 G HA3 0.489 4.447 3.960 -0.003 0.000 0.291 105 G C -1.846 173.054 174.900 0.001 0.000 1.460 105 G CA -0.385 44.715 45.100 0.001 0.000 0.791 105 G HN 0.819 nan 8.290 nan 0.000 0.505 106 E N -1.533 118.668 120.200 0.001 0.000 2.430 106 E HA 0.741 5.089 4.350 -0.003 0.000 0.279 106 E C -1.626 174.975 176.600 0.002 0.000 1.003 106 E CA -0.926 55.475 56.400 0.001 0.000 0.801 106 E CB 2.409 32.110 29.700 0.001 0.000 1.313 106 E HN 0.608 nan 8.360 nan 0.000 0.459 107 T N 0.816 115.371 114.554 0.002 0.000 2.894 107 T HA 0.556 4.904 4.350 -0.003 0.000 0.309 107 T C -1.442 173.259 174.700 0.003 0.000 1.208 107 T CA -0.612 61.490 62.100 0.002 0.000 1.016 107 T CB 1.066 69.935 68.868 0.002 0.000 1.192 107 T HN 0.481 nan 8.240 nan 0.000 0.491 108 I N 3.941 124.513 120.570 0.003 0.000 2.441 108 I HA 0.671 4.839 4.170 -0.003 0.000 0.295 108 I C -0.512 175.608 176.117 0.004 0.000 0.994 108 I CA -1.040 60.262 61.300 0.004 0.000 1.144 108 I CB 1.956 39.958 38.000 0.004 0.000 1.314 108 I HN 0.584 nan 8.210 nan 0.000 0.445 109 I N 4.618 125.192 120.570 0.005 0.000 2.607 109 I HA 0.349 4.517 4.170 -0.003 0.000 0.290 109 I C -0.799 175.323 176.117 0.009 0.000 1.129 109 I CA -0.340 60.964 61.300 0.006 0.000 1.042 109 I CB 2.110 40.113 38.000 0.006 0.000 1.242 109 I HN 0.662 nan 8.210 nan 0.000 0.421 110 E N 6.488 126.694 120.200 0.010 0.000 2.259 110 E HA 0.262 4.610 4.350 -0.003 0.000 0.281 110 E C -1.393 175.217 176.600 0.017 0.000 1.037 110 E CA -0.742 55.666 56.400 0.013 0.000 0.854 110 E CB 1.341 31.049 29.700 0.013 0.000 1.051 110 E HN 0.606 nan 8.360 nan 0.000 0.409 111 L N 5.335 126.571 121.223 0.022 0.000 2.281 111 L HA 0.310 4.648 4.340 -0.003 0.000 0.285 111 L C -1.003 175.894 176.870 0.045 0.000 1.074 111 L CA 0.204 55.063 54.840 0.031 0.000 0.817 111 L CB 0.460 42.540 42.059 0.034 0.000 1.168 111 L HN 0.442 nan 8.230 nan 0.000 0.434 112 K N 4.980 125.408 120.400 0.048 0.000 2.270 112 K HA 0.293 4.611 4.320 -0.003 0.000 0.255 112 K C -1.613 175.042 176.600 0.092 0.000 0.936 112 K CA -0.769 55.556 56.287 0.063 0.000 0.809 112 K CB 2.146 34.666 32.500 0.033 0.000 1.131 112 K HN 0.461 nan 8.250 nan 0.000 0.427 113 Y N 2.725 123.025 120.300 -0.000 0.000 2.328 113 Y HA 0.224 4.772 4.550 -0.003 0.000 0.337 113 Y C -0.313 175.587 175.900 -0.000 0.000 1.008 113 Y CA -0.600 57.500 58.100 -0.000 0.000 1.129 113 Y CB 0.923 39.383 38.460 -0.000 0.000 1.185 113 Y HN 0.396 nan 8.280 nan 0.000 0.476 114 R N 6.073 126.266 120.500 -0.511 0.000 2.393 114 R HA 0.585 4.923 4.340 -0.003 0.000 0.310 114 R C -1.451 174.575 176.300 -0.455 0.000 0.968 114 R CA -0.376 55.527 56.100 -0.327 0.000 0.867 114 R CB 1.032 31.199 30.300 -0.222 0.000 1.124 114 R HN 0.664 nan 8.270 nan 0.000 0.450 115 V N 0.000 119.827 119.914 -0.145 0.000 2.409 115 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 115 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 115 V CB 0.000 31.884 31.823 0.102 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556