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 1ves_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLP LGDYNYSLLF DATA SEQUENCE RGEKGAGTAL TVK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.798 177.584 0.356 0.000 1.274 1 A CA 0.000 52.170 52.037 0.222 0.000 0.836 1 A CB 0.000 19.105 19.000 0.175 0.000 0.831 2 W N 0.552 121.895 121.300 0.072 0.000 3.213 2 W HA 0.653 5.322 4.660 0.015 0.000 0.318 2 W C -2.106 174.447 176.519 0.057 0.000 1.248 2 W CA -1.048 56.332 57.345 0.057 0.000 1.187 2 W CB 0.696 30.176 29.460 0.034 0.000 1.403 2 W HN 0.667 nan 8.180 nan 0.000 0.556 3 V N 2.751 122.733 119.914 0.113 0.000 2.407 3 V HA 0.095 4.224 4.120 0.015 0.000 0.278 3 V C -0.331 175.738 176.094 -0.041 0.000 1.037 3 V CA 0.067 62.324 62.300 -0.072 0.000 0.900 3 V CB 1.165 32.992 31.823 0.008 0.000 0.983 3 V HN 0.462 nan 8.190 nan 0.000 0.459 4 D N 4.714 124.914 120.400 -0.333 0.000 2.428 4 D HA 0.183 4.832 4.640 0.015 0.000 0.221 4 D C -0.174 176.066 176.300 -0.100 0.000 1.123 4 D CA -0.072 53.812 54.000 -0.193 0.000 0.869 4 D CB 0.916 41.428 40.800 -0.479 0.000 1.032 4 D HN 0.644 nan 8.370 nan 0.000 0.506 5 Q N 2.852 122.659 119.800 0.012 0.000 2.325 5 Q HA 0.473 4.822 4.340 0.015 0.000 0.262 5 Q C -0.987 175.040 176.000 0.045 0.000 0.968 5 Q CA -0.621 55.181 55.803 -0.000 0.000 0.877 5 Q CB 0.944 29.697 28.738 0.026 0.000 1.253 5 Q HN 0.491 nan 8.270 nan 0.000 0.448 6 T N 1.466 116.038 114.554 0.031 0.000 2.907 6 T HA 0.699 5.058 4.350 0.015 0.000 0.292 6 T C -2.719 172.004 174.700 0.038 0.000 1.043 6 T CA -1.994 60.129 62.100 0.038 0.000 1.003 6 T CB 1.761 70.643 68.868 0.024 0.000 1.084 6 T HN 0.402 nan 8.240 nan 0.000 0.483 7 P HA 0.384 nan 4.420 nan 0.000 0.276 7 P C 0.343 177.674 177.300 0.051 0.000 1.252 7 P CA -0.727 62.393 63.100 0.034 0.000 0.802 7 P CB 1.448 33.159 31.700 0.020 0.000 1.035 8 R N -0.318 120.213 120.500 0.052 0.000 2.090 8 R HA 0.046 4.395 4.340 0.015 0.000 0.228 8 R C 0.947 177.283 176.300 0.061 0.000 1.110 8 R CA 1.374 57.511 56.100 0.061 0.000 0.973 8 R CB -0.495 29.837 30.300 0.053 0.000 0.869 8 R HN 0.657 nan 8.270 nan 0.000 0.440 9 T N -2.314 112.268 114.554 0.047 0.000 2.906 9 T HA 0.794 5.153 4.350 0.015 0.000 0.295 9 T C -0.995 173.723 174.700 0.030 0.000 1.075 9 T CA -0.938 61.189 62.100 0.045 0.000 1.005 9 T CB 2.561 71.453 68.868 0.039 0.000 1.136 9 T HN 0.139 nan 8.240 nan 0.000 0.498 10 A N 1.046 123.882 122.820 0.027 0.000 2.574 10 A HA 0.757 5.086 4.320 0.015 0.000 0.297 10 A C -0.558 177.033 177.584 0.013 0.000 1.062 10 A CA -0.894 51.149 52.037 0.010 0.000 0.686 10 A CB 1.669 20.664 19.000 -0.009 0.000 1.285 10 A HN 0.895 nan 8.150 nan 0.000 0.403 11 T N 2.950 117.508 114.554 0.006 0.000 2.812 11 T HA 0.622 4.981 4.350 0.015 0.000 0.282 11 T C -0.636 174.063 174.700 -0.003 0.000 0.990 11 T CA -0.570 61.535 62.100 0.007 0.000 0.960 11 T CB 1.076 69.950 68.868 0.010 0.000 0.948 11 T HN 0.542 nan 8.240 nan 0.000 0.438 12 K N 2.218 122.615 120.400 -0.004 0.000 2.443 12 K HA 0.486 4.815 4.320 0.015 0.000 0.251 12 K C -0.235 176.360 176.600 -0.007 0.000 0.972 12 K CA -0.859 55.420 56.287 -0.013 0.000 0.833 12 K CB 2.413 34.898 32.500 -0.026 0.000 1.317 12 K HN 0.603 nan 8.250 nan 0.000 0.441 13 E N 0.900 121.094 120.200 -0.011 0.000 2.280 13 E HA 0.188 4.547 4.350 0.015 0.000 0.264 13 E C -0.238 176.355 176.600 -0.012 0.000 1.064 13 E CA -0.596 55.800 56.400 -0.008 0.000 0.900 13 E CB 0.782 30.477 29.700 -0.009 0.000 1.123 13 E HN 0.573 nan 8.360 nan 0.000 0.418 14 T N -1.369 113.180 114.554 -0.008 0.000 2.940 14 T HA 0.290 4.649 4.350 0.015 0.000 0.309 14 T C 1.145 175.834 174.700 -0.020 0.000 1.056 14 T CA 0.089 62.182 62.100 -0.012 0.000 1.137 14 T CB 0.762 69.626 68.868 -0.006 0.000 0.976 14 T HN 0.795 nan 8.240 nan 0.000 0.547 15 G N 1.829 110.613 108.800 -0.028 0.000 2.241 15 G HA2 -0.220 3.749 3.960 0.015 0.000 0.244 15 G HA3 -0.220 3.749 3.960 0.015 0.000 0.244 15 G C 0.012 174.887 174.900 -0.041 0.000 0.998 15 G CA 0.230 45.310 45.100 -0.034 0.000 0.621 15 G HN 0.892 nan 8.290 nan 0.000 0.519 16 E N 0.366 120.542 120.200 -0.040 0.000 2.385 16 E HA 0.605 4.964 4.350 0.015 0.000 0.254 16 E C -0.076 176.486 176.600 -0.063 0.000 1.228 16 E CA 0.060 56.432 56.400 -0.046 0.000 0.956 16 E CB 0.747 30.425 29.700 -0.038 0.000 1.116 16 E HN 0.214 nan 8.360 nan 0.000 0.507 17 S N 0.469 116.128 115.700 -0.068 0.000 2.568 17 S HA 0.451 4.930 4.470 0.015 0.000 0.302 17 S C -0.858 173.687 174.600 -0.091 0.000 1.082 17 S CA -0.747 57.400 58.200 -0.089 0.000 1.009 17 S CB 0.998 64.147 63.200 -0.086 0.000 1.069 17 S HN 0.293 nan 8.310 nan 0.000 0.500 18 L N 2.195 123.346 121.223 -0.120 0.000 2.341 18 L HA 0.572 4.921 4.340 0.015 0.000 0.278 18 L C -0.986 175.801 176.870 -0.140 0.000 1.005 18 L CA -0.271 54.491 54.840 -0.129 0.000 0.818 18 L CB 1.853 43.806 42.059 -0.177 0.000 1.259 18 L HN 0.606 nan 8.230 nan 0.000 0.418 19 T N 5.892 120.381 114.554 -0.109 0.000 2.771 19 T HA 0.549 4.908 4.350 0.015 0.000 0.281 19 T C -0.111 174.539 174.700 -0.084 0.000 0.982 19 T CA -0.211 61.825 62.100 -0.106 0.000 0.978 19 T CB 1.095 69.919 68.868 -0.074 0.000 0.930 19 T HN 0.361 nan 8.240 nan 0.000 0.447 20 I N 3.988 124.503 120.570 -0.092 0.000 2.378 20 I HA 0.382 4.561 4.170 0.015 0.000 0.291 20 I C -0.061 176.099 176.117 0.072 0.000 0.992 20 I CA -0.921 60.387 61.300 0.013 0.000 1.154 20 I CB 1.264 39.322 38.000 0.097 0.000 1.315 20 I HN 0.429 nan 8.210 nan 0.000 0.448 21 N N 5.264 123.999 118.700 0.058 0.000 2.372 21 N HA 0.454 5.203 4.740 0.015 0.000 0.291 21 N C -1.344 174.128 175.510 -0.062 0.000 1.024 21 N CA -0.329 52.729 53.050 0.014 0.000 0.873 21 N CB 2.225 40.699 38.487 -0.022 0.000 1.206 21 N HN 0.484 nan 8.380 nan 0.000 0.486 22 c N 1.639 120.090 118.600 -0.249 0.000 2.455 22 c HA 0.628 5.207 4.570 0.015 0.000 0.320 22 c C -0.035 173.661 174.090 -0.657 0.000 1.226 22 c CA -0.596 55.382 56.329 -0.585 0.000 1.569 22 c CB 1.240 43.075 42.510 -1.124 0.000 2.200 22 c HN 0.392 nan 8.230 nan 0.000 0.491 23 V N 4.387 124.035 119.914 -0.444 0.000 2.577 23 V HA 0.360 4.489 4.120 0.015 0.000 0.303 23 V C -0.221 175.716 176.094 -0.262 0.000 1.042 23 V CA -0.480 61.649 62.300 -0.286 0.000 0.872 23 V CB 1.765 33.460 31.823 -0.214 0.000 0.998 23 V HN 0.782 nan 8.190 nan 0.000 0.423 24 L N 6.327 127.516 121.223 -0.057 0.000 2.385 24 L HA 0.403 4.752 4.340 0.015 0.000 0.281 24 L C -0.088 176.671 176.870 -0.185 0.000 1.106 24 L CA -0.172 54.641 54.840 -0.045 0.000 0.856 24 L CB 0.190 42.338 42.059 0.148 0.000 1.186 24 L HN 0.629 nan 8.230 nan 0.000 0.453 25 R N 3.462 123.703 120.500 -0.431 0.000 2.474 25 R HA 0.173 4.522 4.340 0.015 0.000 0.295 25 R C -0.173 175.991 176.300 -0.225 0.000 0.980 25 R CA -0.675 55.138 56.100 -0.480 0.000 0.934 25 R CB 0.786 30.412 30.300 -1.123 0.000 1.101 25 R HN 0.650 nan 8.270 nan 0.000 0.469 26 D N 0.590 120.950 120.400 -0.067 0.000 2.697 26 D HA -0.184 4.465 4.640 0.015 0.000 0.238 26 D C -0.861 175.447 176.300 0.013 0.000 1.152 26 D CA 0.870 54.888 54.000 0.029 0.000 0.666 26 D CB -0.463 40.429 40.800 0.153 0.000 1.037 26 D HN 0.740 nan 8.370 nan 0.000 0.423 27 A N 0.278 123.090 122.820 -0.013 0.000 2.425 27 A HA 0.545 4.874 4.320 0.015 0.000 0.249 27 A C 1.451 178.960 177.584 -0.124 0.000 1.084 27 A CA 0.427 52.453 52.037 -0.019 0.000 0.781 27 A CB 0.878 19.898 19.000 0.033 0.000 1.019 27 A HN 0.290 nan 8.150 nan 0.000 0.490 28 S N 0.518 116.050 115.700 -0.281 0.000 2.460 28 S HA 0.276 4.755 4.470 0.015 0.000 0.226 28 S C -0.055 174.129 174.600 -0.692 0.000 1.057 28 S CA 0.474 58.327 58.200 -0.577 0.000 0.948 28 S CB -0.142 62.493 63.200 -0.941 0.000 0.822 28 S HN 0.599 nan 8.310 nan 0.000 0.512 29 F N 2.053 121.820 119.950 -0.305 0.000 2.497 29 F HA 0.461 4.997 4.527 0.016 0.000 0.331 29 F C 0.321 176.027 175.800 -0.156 0.000 1.060 29 F CA -1.515 56.275 58.000 -0.351 0.000 0.989 29 F CB 0.567 39.114 39.000 -0.755 0.000 1.245 29 F HN -0.110 nan 8.300 nan 0.000 0.486 30 E N 1.360 121.677 120.200 0.195 0.000 2.289 30 E HA 0.266 4.625 4.350 0.015 0.000 0.278 30 E C -0.896 175.883 176.600 0.299 0.000 1.032 30 E CA -0.825 55.690 56.400 0.193 0.000 0.854 30 E CB 1.080 30.859 29.700 0.133 0.000 1.046 30 E HN 0.315 nan 8.360 nan 0.000 0.409 31 L N 4.050 125.410 121.223 0.227 0.000 2.534 31 L HA -0.051 4.298 4.340 0.015 0.000 0.271 31 L C 0.544 177.433 176.870 0.031 0.000 1.178 31 L CA 0.708 55.612 54.840 0.106 0.000 0.907 31 L CB 0.299 42.370 42.059 0.020 0.000 1.164 31 L HN 0.443 nan 8.230 nan 0.000 0.482 32 K N 2.294 122.679 120.400 -0.024 0.000 2.286 32 K HA 0.289 4.618 4.320 0.015 0.000 0.203 32 K C -0.040 176.508 176.600 -0.086 0.000 1.078 32 K CA 0.323 56.591 56.287 -0.032 0.000 0.957 32 K CB 0.081 32.573 32.500 -0.012 0.000 1.018 32 K HN 0.697 nan 8.250 nan 0.000 0.484 33 D N -0.472 119.852 120.400 -0.127 0.000 2.610 33 D HA 0.361 5.010 4.640 0.015 0.000 0.271 33 D C -1.322 174.879 176.300 -0.165 0.000 1.174 33 D CA -0.276 53.620 54.000 -0.172 0.000 0.949 33 D CB 1.941 42.573 40.800 -0.279 0.000 1.430 33 D HN 0.088 nan 8.370 nan 0.000 0.467 34 T N -1.879 112.566 114.554 -0.182 0.000 2.900 34 T HA 0.843 5.202 4.350 0.015 0.000 0.303 34 T C -0.127 174.552 174.700 -0.035 0.000 1.142 34 T CA -0.883 61.106 62.100 -0.184 0.000 1.007 34 T CB 1.661 70.279 68.868 -0.418 0.000 1.156 34 T HN 0.458 nan 8.240 nan 0.000 0.490 35 G N -0.323 108.495 108.800 0.031 0.000 2.660 35 G HA2 0.634 4.603 3.960 0.015 0.000 0.294 35 G HA3 0.634 4.603 3.960 0.015 0.000 0.294 35 G C -2.323 172.348 174.900 -0.383 0.000 1.369 35 G CA -1.025 44.056 45.100 -0.030 0.000 0.912 35 G HN 0.682 nan 8.290 nan 0.000 0.479 36 W N -0.064 121.027 121.300 -0.349 0.000 2.839 36 W HA 0.693 5.361 4.660 0.014 0.000 0.334 36 W C -1.304 174.873 176.519 -0.569 0.000 1.064 36 W CA -0.625 56.588 57.345 -0.220 0.000 1.236 36 W CB 2.096 31.522 29.460 -0.057 0.000 1.405 36 W HN 0.461 nan 8.180 nan 0.000 0.478 37 Y N 1.533 121.973 120.300 0.234 0.000 2.545 37 Y HA 0.721 5.279 4.550 0.015 0.000 0.348 37 Y C -0.138 175.768 175.900 0.010 0.000 1.002 37 Y CA -1.705 56.447 58.100 0.086 0.000 1.039 37 Y CB 2.321 40.803 38.460 0.037 0.000 1.271 37 Y HN 0.377 nan 8.280 nan 0.000 0.467 38 R N -0.901 119.617 120.500 0.030 0.000 2.584 38 R HA 0.729 5.078 4.340 0.015 0.000 0.276 38 R C -1.777 174.445 176.300 -0.131 0.000 1.046 38 R CA -0.893 55.065 56.100 -0.237 0.000 0.906 38 R CB 1.449 31.373 30.300 -0.627 0.000 1.215 38 R HN 0.470 nan 8.270 nan 0.000 0.449 39 T N 3.550 118.029 114.554 -0.125 0.000 2.801 39 T HA 0.232 4.591 4.350 0.015 0.000 0.306 39 T C -0.407 174.242 174.700 -0.086 0.000 1.020 39 T CA -0.823 61.235 62.100 -0.070 0.000 0.948 39 T CB 0.490 69.341 68.868 -0.028 0.000 0.962 39 T HN 0.585 nan 8.240 nan 0.000 0.465 40 K N 3.587 123.945 120.400 -0.070 0.000 2.168 40 K HA 0.340 4.669 4.320 0.015 0.000 0.258 40 K C 0.314 176.914 176.600 -0.000 0.000 1.010 40 K CA -0.900 55.365 56.287 -0.037 0.000 0.929 40 K CB 0.875 33.365 32.500 -0.016 0.000 0.998 40 K HN 0.363 nan 8.250 nan 0.000 0.479 41 L N 1.940 123.178 121.223 0.024 0.000 2.559 41 L HA -0.045 4.304 4.340 0.015 0.000 0.282 41 L C 0.929 177.812 176.870 0.021 0.000 1.232 41 L CA 2.657 57.514 54.840 0.029 0.000 0.885 41 L CB -0.658 41.426 42.059 0.042 0.000 1.131 41 L HN 1.175 nan 8.230 nan 0.000 0.498 42 G N 3.275 112.085 108.800 0.018 0.000 2.199 42 G HA2 -0.266 3.703 3.960 0.015 0.000 0.254 42 G HA3 -0.266 3.703 3.960 0.015 0.000 0.254 42 G C 0.296 175.203 174.900 0.010 0.000 0.982 42 G CA 0.487 45.596 45.100 0.015 0.000 0.632 42 G HN 1.089 nan 8.290 nan 0.000 0.529 43 S N -1.094 114.611 115.700 0.008 0.000 2.542 43 S HA 0.705 5.184 4.470 0.015 0.000 0.293 43 S C 1.024 175.624 174.600 0.002 0.000 1.089 43 S CA 0.782 58.985 58.200 0.004 0.000 0.961 43 S CB 1.893 65.094 63.200 0.001 0.000 1.062 43 S HN 0.432 nan 8.310 nan 0.000 0.483 44 T N 2.264 116.819 114.554 0.001 0.000 3.060 44 T HA 0.218 4.577 4.350 0.015 0.000 0.249 44 T C 0.502 175.200 174.700 -0.003 0.000 1.079 44 T CA -0.055 62.044 62.100 -0.001 0.000 1.013 44 T CB -0.292 68.577 68.868 0.000 0.000 0.975 44 T HN 0.528 nan 8.240 nan 0.000 0.518 45 N N 2.842 121.541 118.700 -0.002 0.000 2.414 45 N HA 0.096 4.845 4.740 0.015 0.000 0.256 45 N C -0.619 174.890 175.510 -0.001 0.000 1.029 45 N CA 0.009 53.059 53.050 -0.001 0.000 0.948 45 N CB 0.996 39.485 38.487 0.002 0.000 1.102 45 N HN 0.385 nan 8.380 nan 0.000 0.496 46 E N 2.274 122.474 120.200 0.001 0.000 2.316 46 E HA 0.032 4.391 4.350 0.015 0.000 0.275 46 E C -0.503 176.130 176.600 0.053 0.000 1.029 46 E CA -0.215 56.194 56.400 0.016 0.000 0.871 46 E CB 0.589 30.287 29.700 -0.003 0.000 1.022 46 E HN 0.545 nan 8.360 nan 0.000 0.418 47 Q N 2.221 122.068 119.800 0.078 0.000 2.423 47 Q HA 0.382 4.731 4.340 0.015 0.000 0.278 47 Q C -0.844 175.247 176.000 0.151 0.000 1.097 47 Q CA -0.986 54.877 55.803 0.100 0.000 0.809 47 Q CB 1.689 30.445 28.738 0.030 0.000 1.391 47 Q HN 0.365 nan 8.270 nan 0.000 0.428 48 S N 1.393 117.174 115.700 0.135 0.000 2.572 48 S HA 0.299 4.778 4.470 0.015 0.000 0.279 48 S C -0.087 174.430 174.600 -0.137 0.000 1.341 48 S CA -0.464 57.700 58.200 -0.060 0.000 1.043 48 S CB 0.011 63.184 63.200 -0.044 0.000 0.887 48 S HN 0.497 nan 8.310 nan 0.000 0.516 49 I N 3.821 124.261 120.570 -0.218 0.000 2.321 49 I HA 0.192 4.371 4.170 0.015 0.000 0.291 49 I C 0.174 176.147 176.117 -0.239 0.000 0.998 49 I CA -0.388 60.745 61.300 -0.280 0.000 1.227 49 I CB 1.695 39.528 38.000 -0.278 0.000 1.368 49 I HN 0.488 nan 8.210 nan 0.000 0.466 50 S N 6.916 122.475 115.700 -0.235 0.000 2.481 50 S HA 0.337 4.816 4.470 0.015 0.000 0.276 50 S C 0.155 174.689 174.600 -0.110 0.000 1.247 50 S CA -0.573 57.546 58.200 -0.134 0.000 1.053 50 S CB 0.330 63.482 63.200 -0.080 0.000 0.925 50 S HN 0.257 nan 8.310 nan 0.000 0.491 51 I N 3.515 124.054 120.570 -0.051 0.000 2.533 51 I HA 0.487 4.666 4.170 0.015 0.000 0.284 51 I C 1.064 177.202 176.117 0.035 0.000 1.109 51 I CA 0.700 62.001 61.300 0.000 0.000 1.412 51 I CB -0.544 37.457 38.000 0.001 0.000 1.396 51 I HN 0.857 nan 8.210 nan 0.000 0.543 52 G N 3.006 111.858 108.800 0.087 0.000 2.329 52 G HA2 0.510 4.479 3.960 0.015 0.000 0.308 52 G HA3 0.510 4.479 3.960 0.015 0.000 0.308 52 G C -0.104 174.859 174.900 0.105 0.000 1.587 52 G CA 0.176 45.319 45.100 0.072 0.000 0.978 52 G HN 1.121 nan 8.290 nan 0.000 0.685 53 G N 0.841 109.664 108.800 0.038 0.000 2.601 53 G HA2 -0.321 3.648 3.960 0.015 0.000 0.306 53 G HA3 -0.321 3.648 3.960 0.015 0.000 0.306 53 G C 1.380 176.236 174.900 -0.073 0.000 1.172 53 G CA 1.277 46.376 45.100 -0.002 0.000 0.966 53 G HN 1.242 nan 8.290 nan 0.000 0.542 54 R N -0.130 120.261 120.500 -0.181 0.000 2.189 54 R HA 0.059 4.408 4.340 0.015 0.000 0.223 54 R C 0.347 176.380 176.300 -0.445 0.000 1.092 54 R CA 1.030 56.908 56.100 -0.371 0.000 0.989 54 R CB -0.088 29.871 30.300 -0.570 0.000 0.876 54 R HN 0.497 nan 8.270 nan 0.000 0.457 55 Y N 0.318 120.578 120.300 -0.066 0.000 2.434 55 Y HA 0.276 4.835 4.550 0.015 0.000 0.341 55 Y C -0.259 175.570 175.900 -0.120 0.000 0.965 55 Y CA -0.756 57.281 58.100 -0.105 0.000 1.205 55 Y CB 1.336 39.743 38.460 -0.087 0.000 1.121 55 Y HN -0.317 nan 8.280 nan 0.000 0.507 56 V N 3.828 123.720 119.914 -0.037 0.000 2.378 56 V HA 0.251 4.380 4.120 0.015 0.000 0.288 56 V C -0.228 175.803 176.094 -0.104 0.000 1.016 56 V CA -1.010 61.256 62.300 -0.057 0.000 0.840 56 V CB 1.486 33.272 31.823 -0.062 0.000 0.994 56 V HN 0.697 nan 8.190 nan 0.000 0.431 57 E N 2.759 122.912 120.200 -0.078 0.000 2.191 57 E HA 0.552 4.911 4.350 0.015 0.000 0.278 57 E C -0.965 175.644 176.600 0.016 0.000 0.972 57 E CA -0.399 55.963 56.400 -0.063 0.000 0.804 57 E CB 1.547 31.240 29.700 -0.011 0.000 1.110 57 E HN 0.669 nan 8.360 nan 0.000 0.394 58 T N 2.875 117.460 114.554 0.052 0.000 2.809 58 T HA 0.380 4.739 4.350 0.015 0.000 0.284 58 T C -0.824 173.965 174.700 0.149 0.000 0.992 58 T CA -0.571 61.575 62.100 0.075 0.000 0.957 58 T CB 1.270 70.165 68.868 0.044 0.000 0.942 58 T HN 0.183 nan 8.240 nan 0.000 0.439 59 V N 4.053 124.048 119.914 0.136 0.000 2.487 59 V HA 0.456 4.585 4.120 0.015 0.000 0.298 59 V C -0.507 175.655 176.094 0.113 0.000 1.028 59 V CA -1.065 61.337 62.300 0.169 0.000 0.860 59 V CB 1.599 33.500 31.823 0.131 0.000 0.991 59 V HN 0.871 nan 8.190 nan 0.000 0.427 60 N N 3.565 122.341 118.700 0.127 0.000 2.626 60 N HA 0.342 5.091 4.740 0.015 0.000 0.242 60 N C 0.677 176.242 175.510 0.091 0.000 1.005 60 N CA -0.582 52.520 53.050 0.088 0.000 0.905 60 N CB 1.646 40.177 38.487 0.073 0.000 1.128 60 N HN 0.500 nan 8.380 nan 0.000 0.512 61 K N 0.960 121.401 120.400 0.068 0.000 2.148 61 K HA -0.070 4.259 4.320 0.015 0.000 0.204 61 K C 1.934 178.570 176.600 0.060 0.000 1.050 61 K CA 0.947 57.270 56.287 0.061 0.000 0.942 61 K CB 0.038 32.562 32.500 0.040 0.000 0.724 61 K HN 0.641 nan 8.250 nan 0.000 0.446 62 G N 0.538 109.367 108.800 0.049 0.000 2.408 62 G HA2 -0.228 3.741 3.960 0.015 0.000 0.217 62 G HA3 -0.228 3.741 3.960 0.015 0.000 0.217 62 G C 1.357 176.281 174.900 0.040 0.000 1.150 62 G CA 1.134 46.258 45.100 0.040 0.000 0.776 62 G HN 0.417 nan 8.290 nan 0.000 0.542 63 S N -0.466 115.261 115.700 0.046 0.000 2.605 63 S HA 0.190 4.669 4.470 0.015 0.000 0.217 63 S C 0.945 175.576 174.600 0.051 0.000 0.958 63 S CA 0.530 58.753 58.200 0.038 0.000 0.919 63 S CB -0.101 63.119 63.200 0.032 0.000 0.780 63 S HN 0.458 nan 8.310 nan 0.000 0.507 64 K N 0.637 121.087 120.400 0.083 0.000 3.069 64 K HA -0.128 4.201 4.320 0.015 0.000 0.267 64 K C -0.734 175.988 176.600 0.204 0.000 1.082 64 K CA 0.734 57.100 56.287 0.132 0.000 0.782 64 K CB -2.452 30.100 32.500 0.087 0.000 1.230 64 K HN 0.450 nan 8.250 nan 0.000 0.488 65 S N 0.463 116.284 115.700 0.201 0.000 2.501 65 S HA 0.807 5.286 4.470 0.015 0.000 0.301 65 S C -0.507 174.312 174.600 0.366 0.000 1.096 65 S CA -0.888 57.411 58.200 0.166 0.000 1.063 65 S CB 0.839 64.076 63.200 0.061 0.000 1.042 65 S HN 0.323 nan 8.310 nan 0.000 0.494 66 F N -1.089 118.924 119.950 0.105 0.000 2.604 66 F HA 0.802 5.339 4.527 0.016 0.000 0.316 66 F C -0.593 175.413 175.800 0.342 0.000 1.136 66 F CA -0.885 57.236 58.000 0.202 0.000 0.989 66 F CB 0.861 39.992 39.000 0.217 0.000 1.258 66 F HN 0.348 nan 8.300 nan 0.000 0.451 67 S N 3.516 119.432 115.700 0.361 0.000 2.548 67 S HA 0.727 5.206 4.470 0.015 0.000 0.286 67 S C -1.493 173.045 174.600 -0.102 0.000 1.098 67 S CA -0.748 57.546 58.200 0.157 0.000 0.930 67 S CB 2.005 65.228 63.200 0.038 0.000 1.070 67 S HN 0.803 nan 8.310 nan 0.000 0.480 68 L N 2.860 123.791 121.223 -0.487 0.000 2.333 68 L HA 0.591 4.940 4.340 0.015 0.000 0.280 68 L C -0.514 176.133 176.870 -0.371 0.000 1.004 68 L CA -0.582 53.831 54.840 -0.712 0.000 0.820 68 L CB 1.480 42.653 42.059 -1.475 0.000 1.247 68 L HN 0.620 nan 8.230 nan 0.000 0.416 69 R N 5.472 125.824 120.500 -0.247 0.000 2.343 69 R HA 0.583 4.932 4.340 0.015 0.000 0.320 69 R C -1.235 174.960 176.300 -0.175 0.000 0.956 69 R CA -0.516 55.477 56.100 -0.179 0.000 0.836 69 R CB 1.139 31.363 30.300 -0.127 0.000 1.151 69 R HN 0.593 nan 8.270 nan 0.000 0.450 70 I N 4.339 124.798 120.570 -0.186 0.000 2.330 70 I HA 0.213 4.392 4.170 0.015 0.000 0.289 70 I C 0.159 176.155 176.117 -0.203 0.000 1.001 70 I CA -0.582 60.586 61.300 -0.219 0.000 1.193 70 I CB 1.775 39.663 38.000 -0.185 0.000 1.345 70 I HN 0.659 nan 8.210 nan 0.000 0.461 71 S N 3.017 118.584 115.700 -0.221 0.000 2.687 71 S HA 0.353 4.832 4.470 0.015 0.000 0.283 71 S C 0.057 174.561 174.600 -0.160 0.000 1.170 71 S CA -0.641 57.462 58.200 -0.162 0.000 1.008 71 S CB 1.477 64.593 63.200 -0.140 0.000 1.026 71 S HN 0.779 nan 8.310 nan 0.000 0.541 72 D N -0.104 120.230 120.400 -0.111 0.000 2.737 72 D HA -0.155 4.494 4.640 0.015 0.000 0.238 72 D C -0.714 175.534 176.300 -0.087 0.000 1.157 72 D CA 0.391 54.337 54.000 -0.089 0.000 0.694 72 D CB -1.596 39.150 40.800 -0.089 0.000 1.021 72 D HN 0.617 nan 8.370 nan 0.000 0.420 73 L N 1.144 122.323 121.223 -0.074 0.000 2.439 73 L HA 0.335 4.684 4.340 0.015 0.000 0.269 73 L C 1.459 178.314 176.870 -0.024 0.000 1.179 73 L CA -0.042 54.767 54.840 -0.052 0.000 0.828 73 L CB 0.511 42.543 42.059 -0.045 0.000 1.106 73 L HN 0.167 nan 8.230 nan 0.000 0.467 74 R N 1.871 122.370 120.500 -0.001 0.000 2.919 74 R HA 0.316 4.665 4.340 0.015 0.000 0.260 74 R C 0.692 177.012 176.300 0.033 0.000 1.067 74 R CA -0.641 55.467 56.100 0.012 0.000 1.003 74 R CB 0.888 31.195 30.300 0.013 0.000 1.192 74 R HN 0.413 nan 8.270 nan 0.000 0.488 75 V N -0.312 119.621 119.914 0.031 0.000 2.626 75 V HA -0.161 3.968 4.120 0.015 0.000 0.252 75 V C 1.770 177.896 176.094 0.054 0.000 1.067 75 V CA 2.087 64.411 62.300 0.039 0.000 1.081 75 V CB -0.671 31.169 31.823 0.029 0.000 0.686 75 V HN 0.853 nan 8.190 nan 0.000 0.468 76 E N -0.219 120.014 120.200 0.055 0.000 2.347 76 E HA -0.229 4.130 4.350 0.015 0.000 0.196 76 E C 1.347 178.005 176.600 0.097 0.000 1.008 76 E CA 1.318 57.757 56.400 0.064 0.000 0.852 76 E CB -0.571 29.161 29.700 0.054 0.000 0.783 76 E HN 0.613 nan 8.360 nan 0.000 0.505 77 D N 1.977 122.452 120.400 0.125 0.000 2.310 77 D HA -0.079 4.570 4.640 0.015 0.000 0.212 77 D C 0.914 177.377 176.300 0.271 0.000 0.965 77 D CA 0.833 54.964 54.000 0.217 0.000 0.879 77 D CB -0.126 40.792 40.800 0.196 0.000 0.921 77 D HN 0.248 nan 8.370 nan 0.000 0.510 78 S N -0.295 115.510 115.700 0.174 0.000 2.563 78 S HA 0.405 4.884 4.470 0.015 0.000 0.284 78 S C 0.595 175.301 174.600 0.176 0.000 1.331 78 S CA 0.368 58.674 58.200 0.176 0.000 1.047 78 S CB 1.409 64.671 63.200 0.103 0.000 0.859 78 S HN 0.355 nan 8.310 nan 0.000 0.514 79 G N 1.136 110.057 108.800 0.202 0.000 2.362 79 G HA2 0.337 4.306 3.960 0.015 0.000 0.288 79 G HA3 0.337 4.306 3.960 0.015 0.000 0.288 79 G C -1.056 173.947 174.900 0.172 0.000 1.305 79 G CA -0.530 44.637 45.100 0.111 0.000 0.910 79 G HN 0.900 nan 8.290 nan 0.000 0.518 80 T N 0.907 115.496 114.554 0.058 0.000 2.771 80 T HA 0.633 4.992 4.350 0.015 0.000 0.281 80 T C -1.088 173.646 174.700 0.057 0.000 0.982 80 T CA 0.128 62.307 62.100 0.132 0.000 0.978 80 T CB 0.727 69.645 68.868 0.083 0.000 0.930 80 T HN 0.376 nan 8.240 nan 0.000 0.447 81 Y N 1.989 122.373 120.300 0.141 0.000 2.377 81 Y HA 0.558 5.117 4.550 0.015 0.000 0.339 81 Y C 0.660 176.688 175.900 0.213 0.000 1.011 81 Y CA -0.959 57.264 58.100 0.205 0.000 1.093 81 Y CB 1.592 40.194 38.460 0.237 0.000 1.201 81 Y HN 0.309 nan 8.280 nan 0.000 0.455 82 K N 2.826 123.439 120.400 0.355 0.000 2.468 82 K HA 0.573 4.902 4.320 0.015 0.000 0.252 82 K C -1.225 175.458 176.600 0.138 0.000 0.932 82 K CA -0.794 55.626 56.287 0.221 0.000 0.794 82 K CB 1.813 34.399 32.500 0.144 0.000 1.241 82 K HN 0.817 nan 8.250 nan 0.000 0.428 83 c N 0.350 118.842 118.600 -0.180 0.000 2.349 83 c HA 0.701 5.280 4.570 0.015 0.000 0.361 83 c C -0.382 173.588 174.090 -0.200 0.000 1.189 83 c CA -0.630 55.304 56.329 -0.658 0.000 2.155 83 c CB 0.826 42.628 42.510 -1.179 0.000 2.336 83 c HN 0.931 nan 8.230 nan 0.000 0.540 84 Q N 0.680 120.388 119.800 -0.153 0.000 2.309 84 Q HA 0.616 4.965 4.340 0.015 0.000 0.273 84 Q C -0.880 174.959 176.000 -0.267 0.000 1.040 84 Q CA -0.280 55.442 55.803 -0.135 0.000 0.834 84 Q CB 2.028 30.705 28.738 -0.102 0.000 1.345 84 Q HN 1.220 nan 8.270 nan 0.000 0.414 85 A N 2.861 125.446 122.820 -0.391 0.000 2.302 85 A HA 0.781 5.110 4.320 0.015 0.000 0.285 85 A C -1.307 175.764 177.584 -0.854 0.000 1.105 85 A CA -0.120 51.569 52.037 -0.581 0.000 0.816 85 A CB 0.354 19.044 19.000 -0.518 0.000 1.067 85 A HN 0.587 nan 8.150 nan 0.000 0.489 86 F N -0.328 119.195 119.950 -0.712 0.000 2.576 86 F HA 0.646 5.183 4.527 0.016 0.000 0.313 86 F C -0.356 174.971 175.800 -0.788 0.000 1.078 86 F CA -0.153 57.440 58.000 -0.679 0.000 0.921 86 F CB 1.847 40.617 39.000 -0.384 0.000 1.232 86 F HN 0.586 nan 8.300 nan 0.000 0.459 87 Y N -0.449 119.547 120.300 -0.506 0.000 2.693 87 Y HA 0.684 5.243 4.550 0.014 0.000 0.331 87 Y C -0.209 175.356 175.900 -0.558 0.000 1.092 87 Y CA -1.182 56.561 58.100 -0.596 0.000 1.131 87 Y CB 2.262 40.163 38.460 -0.933 0.000 1.318 87 Y HN 0.506 nan 8.280 nan 0.000 0.510 88 S N 0.642 116.305 115.700 -0.061 0.000 2.549 88 S HA 0.725 5.204 4.470 0.015 0.000 0.280 88 S C -1.991 172.741 174.600 0.220 0.000 1.109 88 S CA -0.702 57.563 58.200 0.108 0.000 0.905 88 S CB 1.744 64.995 63.200 0.085 0.000 1.081 88 S HN 0.409 nan 8.310 nan 0.000 0.477 89 L N 2.949 124.326 121.223 0.257 0.000 2.329 89 L HA 0.692 5.041 4.340 0.015 0.000 0.279 89 L C -2.195 174.734 176.870 0.098 0.000 1.014 89 L CA -2.010 52.909 54.840 0.133 0.000 0.814 89 L CB 1.284 43.370 42.059 0.044 0.000 1.257 89 L HN 0.590 nan 8.230 nan 0.000 0.424 90 P HA 0.272 nan 4.420 nan 0.000 0.272 90 P C -1.030 176.308 177.300 0.064 0.000 1.230 90 P CA -0.202 62.941 63.100 0.071 0.000 0.788 90 P CB 1.018 32.755 31.700 0.061 0.000 0.949 91 L N -0.131 121.136 121.223 0.073 0.000 2.283 91 L HA 0.589 4.938 4.340 0.015 0.000 0.259 91 L C 1.290 178.202 176.870 0.070 0.000 1.027 91 L CA -1.025 53.858 54.840 0.071 0.000 0.828 91 L CB 1.664 43.779 42.059 0.092 0.000 1.380 91 L HN 0.366 nan 8.230 nan 0.000 0.425 92 G N 0.095 108.934 108.800 0.066 0.000 3.717 92 G HA2 0.384 4.353 3.960 0.015 0.000 0.258 92 G HA3 0.384 4.353 3.960 0.015 0.000 0.258 92 G C -0.867 174.083 174.900 0.083 0.000 1.088 92 G CA 0.412 45.547 45.100 0.059 0.000 1.737 92 G HN 0.567 nan 8.290 nan 0.000 0.648 93 D N -1.281 119.186 120.400 0.111 0.000 2.746 93 D HA 0.357 5.006 4.640 0.015 0.000 0.211 93 D C -0.016 176.408 176.300 0.208 0.000 1.242 93 D CA -0.408 53.705 54.000 0.189 0.000 0.790 93 D CB 0.791 41.744 40.800 0.256 0.000 1.744 93 D HN 0.048 nan 8.370 nan 0.000 0.520 94 Y N 2.669 122.884 120.300 -0.142 0.000 2.896 94 Y HA -0.438 4.115 4.550 0.005 0.000 0.464 94 Y C 1.665 177.456 175.900 -0.182 0.000 1.198 94 Y CA 1.797 59.701 58.100 -0.325 0.000 2.486 94 Y CB -1.020 36.868 38.460 -0.954 0.000 1.234 94 Y HN 0.718 nan 8.280 nan 0.000 0.634 95 N N -3.922 114.768 118.700 -0.017 0.000 2.972 95 N HA -0.268 4.481 4.740 0.015 0.000 0.225 95 N C -1.074 174.419 175.510 -0.028 0.000 0.883 95 N CA 1.810 54.836 53.050 -0.040 0.000 1.010 95 N CB -1.550 36.893 38.487 -0.074 0.000 1.052 95 N HN 0.637 nan 8.380 nan 0.000 0.598 96 Y N 0.117 120.520 120.300 0.171 0.000 2.338 96 Y HA 0.588 5.145 4.550 0.011 0.000 0.328 96 Y C 0.504 176.440 175.900 0.060 0.000 0.965 96 Y CA -0.716 57.420 58.100 0.060 0.000 1.208 96 Y CB 1.857 40.305 38.460 -0.021 0.000 1.132 96 Y HN -0.161 nan 8.280 nan 0.000 0.469 97 S N 2.735 118.555 115.700 0.200 0.000 2.768 97 S HA 0.606 5.085 4.470 0.015 0.000 0.300 97 S C -1.231 173.438 174.600 0.115 0.000 1.122 97 S CA -0.753 57.528 58.200 0.135 0.000 0.995 97 S CB 1.204 64.470 63.200 0.108 0.000 1.195 97 S HN 0.585 nan 8.310 nan 0.000 0.547 98 L N 2.485 123.777 121.223 0.115 0.000 2.324 98 L HA 0.528 4.877 4.340 0.015 0.000 0.274 98 L C -0.963 176.016 176.870 0.183 0.000 1.012 98 L CA -0.314 54.601 54.840 0.126 0.000 0.859 98 L CB 0.611 42.738 42.059 0.114 0.000 1.224 98 L HN 0.507 nan 8.230 nan 0.000 0.429 99 L N 5.465 126.771 121.223 0.139 0.000 2.367 99 L HA 0.383 4.732 4.340 0.015 0.000 0.275 99 L C -0.759 176.265 176.870 0.256 0.000 1.129 99 L CA -0.080 54.838 54.840 0.130 0.000 0.839 99 L CB 0.782 42.868 42.059 0.046 0.000 1.133 99 L HN 0.642 nan 8.230 nan 0.000 0.453 100 F N 2.210 122.242 119.950 0.137 0.000 2.613 100 F HA 0.550 5.085 4.527 0.014 0.000 0.310 100 F C -0.411 175.449 175.800 0.100 0.000 1.085 100 F CA -1.364 56.706 58.000 0.117 0.000 0.945 100 F CB 0.957 39.978 39.000 0.035 0.000 1.298 100 F HN 0.256 nan 8.300 nan 0.000 0.455 101 R N 1.708 122.296 120.500 0.146 0.000 2.484 101 R HA 0.463 4.812 4.340 0.015 0.000 0.293 101 R C 0.484 176.638 176.300 -0.242 0.000 1.023 101 R CA 0.620 56.534 56.100 -0.310 0.000 1.037 101 R CB 0.573 30.769 30.300 -0.173 0.000 0.951 101 R HN 1.025 nan 8.270 nan 0.000 0.418 102 G N 2.114 110.559 108.800 -0.591 0.000 2.890 102 G HA2 0.187 4.156 3.960 0.015 0.000 0.189 102 G HA3 0.187 4.156 3.960 0.015 0.000 0.189 102 G C -0.850 173.919 174.900 -0.218 0.000 1.342 102 G CA -0.529 44.378 45.100 -0.322 0.000 1.026 102 G HN 0.471 nan 8.290 nan 0.000 0.579 103 E N -0.058 120.090 120.200 -0.086 0.000 2.383 103 E HA 0.421 4.780 4.350 0.015 0.000 0.264 103 E C -0.135 176.422 176.600 -0.072 0.000 1.050 103 E CA 0.193 56.590 56.400 -0.005 0.000 0.896 103 E CB 1.190 30.959 29.700 0.115 0.000 0.982 103 E HN 0.283 nan 8.360 nan 0.000 0.424 104 K N 0.619 120.999 120.400 -0.033 0.000 2.207 104 K HA 0.515 4.844 4.320 0.015 0.000 0.255 104 K C -0.027 176.582 176.600 0.015 0.000 0.941 104 K CA -0.717 55.544 56.287 -0.042 0.000 0.825 104 K CB 1.517 33.977 32.500 -0.067 0.000 1.119 104 K HN 0.642 nan 8.250 nan 0.000 0.430 105 G N 0.657 109.457 108.800 0.000 0.000 2.614 105 G HA2 0.211 4.180 3.960 0.015 0.000 0.239 105 G HA3 0.211 4.180 3.960 0.015 0.000 0.239 105 G C 0.644 175.578 174.900 0.056 0.000 1.240 105 G CA 0.014 45.130 45.100 0.027 0.000 0.842 105 G HN 0.720 nan 8.290 nan 0.000 0.584 106 A N -0.085 122.785 122.820 0.083 0.000 2.167 106 A HA 0.550 4.879 4.320 0.015 0.000 0.214 106 A C 1.455 179.086 177.584 0.078 0.000 1.151 106 A CA 1.395 53.478 52.037 0.077 0.000 0.735 106 A CB -0.736 18.314 19.000 0.084 0.000 0.802 106 A HN 2.548 nan 8.150 nan 0.000 0.467 107 G N -2.552 106.306 108.800 0.096 0.000 2.587 107 G HA2 0.180 4.149 3.960 0.015 0.000 0.686 107 G HA3 0.180 4.149 3.960 0.015 0.000 0.686 107 G C -0.589 174.394 174.900 0.138 0.000 1.236 107 G CA -0.397 44.780 45.100 0.128 0.000 0.820 107 G HN 0.569 nan 8.290 nan 0.000 0.645 108 T N 0.932 115.599 114.554 0.188 0.000 2.815 108 T HA 0.712 5.071 4.350 0.015 0.000 0.289 108 T C 0.421 175.240 174.700 0.199 0.000 1.000 108 T CA 0.502 62.702 62.100 0.167 0.000 0.958 108 T CB 1.570 70.534 68.868 0.160 0.000 0.944 108 T HN 1.811 nan 8.240 nan 0.000 0.442 109 A N 3.904 126.808 122.820 0.139 0.000 2.391 109 A HA 0.627 4.956 4.320 0.015 0.000 0.316 109 A C -0.205 177.452 177.584 0.122 0.000 1.381 109 A CA -0.518 51.602 52.037 0.137 0.000 0.998 109 A CB -0.235 18.821 19.000 0.092 0.000 1.147 109 A HN 0.712 nan 8.150 nan 0.000 0.545 110 L N 2.913 124.237 121.223 0.168 0.000 2.289 110 L HA 0.664 5.013 4.340 0.015 0.000 0.285 110 L C -0.103 176.832 176.870 0.108 0.000 1.049 110 L CA 0.569 55.476 54.840 0.112 0.000 0.804 110 L CB 1.722 43.834 42.059 0.089 0.000 1.195 110 L HN 0.458 nan 8.230 nan 0.000 0.428 111 T N 4.834 119.427 114.554 0.065 0.000 2.815 111 T HA 0.563 4.922 4.350 0.015 0.000 0.289 111 T C -0.869 173.854 174.700 0.039 0.000 1.000 111 T CA -0.336 61.797 62.100 0.055 0.000 0.958 111 T CB 1.154 70.046 68.868 0.041 0.000 0.944 111 T HN 0.371 nan 8.240 nan 0.000 0.442 112 V N 4.442 124.383 119.914 0.043 0.000 2.417 112 V HA 0.845 4.974 4.120 0.015 0.000 0.291 112 V C -0.005 176.103 176.094 0.024 0.000 1.024 112 V CA -0.626 61.691 62.300 0.029 0.000 0.861 112 V CB 1.501 33.343 31.823 0.032 0.000 0.985 112 V HN 0.773 nan 8.190 nan 0.000 0.436 113 K N 0.000 120.409 120.400 0.015 0.000 2.780 113 K HA 0.000 4.329 4.320 0.015 0.000 0.191 113 K CA 0.000 56.294 56.287 0.011 0.000 0.838 113 K CB 0.000 32.508 32.500 0.014 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543