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 1akj_1_D DATA FIRST_RESID 1 DATA SEQUENCE SQFRVSPLDR TWNLGETVEL KcQVLLSNPT SGCSWLFQPR GAAASPTFLL DATA SEQUENCE YLSQNKPKAA EGLDTQRFSG KRLGDTFVLT LSDFRRENEG YYFcSALSNS DATA SEQUENCE IMYFSHFVPV FLPA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 1 S CB 0.000 63.030 63.200 -0.283 0.000 0.593 2 Q N 2.102 121.908 119.800 0.010 0.000 2.247 2 Q HA 0.343 4.682 4.340 -0.001 0.000 0.205 2 Q C -0.869 174.850 176.000 -0.468 0.000 0.896 2 Q CA 0.530 56.174 55.803 -0.265 0.000 0.950 2 Q CB -0.338 28.091 28.738 -0.515 0.000 1.054 2 Q HN 0.559 nan 8.270 nan 0.000 0.482 3 F N -0.572 119.335 119.950 -0.073 0.000 2.675 3 F HA 0.524 5.050 4.527 -0.001 0.000 0.324 3 F C 0.078 175.889 175.800 0.017 0.000 1.106 3 F CA -1.207 56.778 58.000 -0.025 0.000 0.970 3 F CB 1.530 40.522 39.000 -0.013 0.000 1.385 3 F HN -0.330 nan 8.300 nan 0.000 0.489 4 R N 1.719 122.389 120.500 0.283 0.000 2.631 4 R HA 0.632 4.972 4.340 -0.001 0.000 0.289 4 R C -1.966 174.481 176.300 0.245 0.000 1.303 4 R CA -0.449 55.780 56.100 0.215 0.000 0.989 4 R CB 1.329 31.714 30.300 0.141 0.000 1.208 4 R HN 0.609 nan 8.270 nan 0.000 0.461 5 V N 0.753 120.826 119.914 0.265 0.000 2.966 5 V HA 0.906 5.025 4.120 -0.001 0.000 0.317 5 V C -0.291 175.956 176.094 0.255 0.000 1.070 5 V CA -0.462 62.011 62.300 0.289 0.000 1.008 5 V CB 1.744 33.767 31.823 0.334 0.000 1.070 5 V HN 0.855 nan 8.190 nan 0.000 0.457 6 S N 0.539 116.400 115.700 0.268 0.000 2.565 6 S HA 0.670 5.140 4.470 -0.001 0.000 0.274 6 S C -3.413 171.324 174.600 0.229 0.000 1.144 6 S CA -0.966 57.365 58.200 0.219 0.000 0.849 6 S CB 1.909 65.211 63.200 0.171 0.000 1.103 6 S HN 0.936 nan 8.310 nan 0.000 0.455 7 P HA 0.511 nan 4.420 nan 0.000 0.294 7 P C -0.465 176.961 177.300 0.210 0.000 1.294 7 P CA -0.604 62.608 63.100 0.187 0.000 0.827 7 P CB 1.325 33.109 31.700 0.139 0.000 0.992 8 L N 2.042 123.359 121.223 0.157 0.000 2.640 8 L HA 0.124 4.464 4.340 -0.001 0.000 0.230 8 L C 1.203 178.131 176.870 0.098 0.000 1.123 8 L CA 0.920 55.856 54.840 0.160 0.000 0.900 8 L CB -0.564 41.587 42.059 0.153 0.000 1.146 8 L HN 0.398 nan 8.230 nan 0.000 0.484 9 D N 0.264 120.688 120.400 0.040 0.000 2.894 9 D HA 0.167 4.807 4.640 -0.001 0.000 0.248 9 D C 0.371 176.616 176.300 -0.091 0.000 1.291 9 D CA -0.201 53.794 54.000 -0.009 0.000 0.840 9 D CB 0.331 41.125 40.800 -0.010 0.000 1.044 9 D HN 0.366 nan 8.370 nan 0.000 0.484 10 R N -1.867 118.549 120.500 -0.140 0.000 2.835 10 R HA 0.568 4.908 4.340 -0.001 0.000 0.271 10 R C -1.344 174.735 176.300 -0.369 0.000 1.013 10 R CA -0.862 55.041 56.100 -0.328 0.000 0.876 10 R CB 0.391 30.341 30.300 -0.585 0.000 1.348 10 R HN 0.011 nan 8.270 nan 0.000 0.453 11 T N -2.995 111.256 114.554 -0.506 0.000 2.864 11 T HA 0.627 4.976 4.350 -0.001 0.000 0.299 11 T C -1.066 173.393 174.700 -0.401 0.000 1.166 11 T CA -0.807 61.173 62.100 -0.199 0.000 1.007 11 T CB 1.744 70.650 68.868 0.063 0.000 1.219 11 T HN 0.493 nan 8.240 nan 0.000 0.506 12 W N 0.653 121.906 121.300 -0.078 0.000 2.799 12 W HA 0.487 5.147 4.660 -0.000 0.000 0.349 12 W C -0.247 176.345 176.519 0.122 0.000 1.100 12 W CA -0.855 56.424 57.345 -0.110 0.000 1.174 12 W CB 2.160 31.329 29.460 -0.485 0.000 1.427 12 W HN 0.649 nan 8.180 nan 0.000 0.547 13 N N 0.929 119.840 118.700 0.351 0.000 2.502 13 N HA 0.462 5.202 4.740 -0.001 0.000 0.280 13 N C -0.501 175.221 175.510 0.353 0.000 1.223 13 N CA -0.741 52.485 53.050 0.294 0.000 0.966 13 N CB 1.169 39.745 38.487 0.149 0.000 1.203 13 N HN 0.166 nan 8.380 nan 0.000 0.565 14 L N 0.647 121.990 121.223 0.201 0.000 2.455 14 L HA 0.145 4.485 4.340 -0.001 0.000 0.272 14 L C 1.608 178.541 176.870 0.106 0.000 1.174 14 L CA 0.418 55.326 54.840 0.113 0.000 0.869 14 L CB -0.086 41.991 42.059 0.030 0.000 1.130 14 L HN 0.936 nan 8.230 nan 0.000 0.474 15 G N 1.923 110.780 108.800 0.095 0.000 2.241 15 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 15 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 15 G C 0.283 175.230 174.900 0.078 0.000 0.998 15 G CA 0.215 45.352 45.100 0.062 0.000 0.621 15 G HN 0.658 nan 8.290 nan 0.000 0.519 16 E N 1.354 121.637 120.200 0.139 0.000 2.373 16 E HA 0.467 4.816 4.350 -0.001 0.000 0.267 16 E C 0.010 176.660 176.600 0.083 0.000 1.032 16 E CA 0.084 56.562 56.400 0.130 0.000 0.889 16 E CB 0.363 30.180 29.700 0.195 0.000 0.984 16 E HN 0.137 nan 8.360 nan 0.000 0.425 17 T N 3.271 117.846 114.554 0.035 0.000 2.794 17 T HA 0.206 4.555 4.350 -0.001 0.000 0.296 17 T C -0.492 174.144 174.700 -0.107 0.000 0.949 17 T CA -0.556 61.506 62.100 -0.064 0.000 1.101 17 T CB 0.769 69.603 68.868 -0.055 0.000 0.905 17 T HN 0.226 nan 8.240 nan 0.000 0.516 18 V N 4.198 123.869 119.914 -0.406 0.000 2.370 18 V HA 0.387 4.507 4.120 -0.001 0.000 0.279 18 V C 0.297 176.092 176.094 -0.498 0.000 1.029 18 V CA -0.620 61.213 62.300 -0.779 0.000 0.870 18 V CB 1.278 32.247 31.823 -1.423 0.000 0.984 18 V HN 0.859 nan 8.190 nan 0.000 0.451 19 E N 5.458 125.498 120.200 -0.267 0.000 2.182 19 E HA 0.562 4.911 4.350 -0.001 0.000 0.258 19 E C -1.522 174.981 176.600 -0.161 0.000 0.879 19 E CA -0.536 55.744 56.400 -0.200 0.000 0.754 19 E CB 1.293 30.953 29.700 -0.066 0.000 1.162 19 E HN 0.641 nan 8.360 nan 0.000 0.419 20 L N 3.437 124.482 121.223 -0.298 0.000 2.334 20 L HA 0.618 4.958 4.340 -0.001 0.000 0.272 20 L C -0.095 176.793 176.870 0.030 0.000 1.020 20 L CA -0.919 53.806 54.840 -0.190 0.000 0.812 20 L CB 1.693 43.463 42.059 -0.481 0.000 1.264 20 L HN 0.395 nan 8.230 nan 0.000 0.439 21 K N 1.230 121.805 120.400 0.293 0.000 2.469 21 K HA 0.690 5.009 4.320 -0.001 0.000 0.254 21 K C -1.479 175.436 176.600 0.526 0.000 0.939 21 K CA -0.645 55.898 56.287 0.427 0.000 0.812 21 K CB 2.565 35.212 32.500 0.245 0.000 1.301 21 K HN 0.786 nan 8.250 nan 0.000 0.433 22 c N 0.247 119.136 118.600 0.482 0.000 2.716 22 c HA 0.395 4.964 4.570 -0.001 0.000 0.366 22 c C -0.781 173.507 174.090 0.330 0.000 1.073 22 c CA -0.873 55.656 56.329 0.335 0.000 1.260 22 c CB 1.004 43.572 42.510 0.096 0.000 1.755 22 c HN 0.944 nan 8.230 nan 0.000 0.475 23 Q N 3.052 123.016 119.800 0.273 0.000 2.296 23 Q HA 0.566 4.905 4.340 -0.001 0.000 0.257 23 Q C -0.728 175.368 176.000 0.160 0.000 0.942 23 Q CA -0.330 55.589 55.803 0.194 0.000 0.939 23 Q CB 1.455 30.260 28.738 0.112 0.000 1.198 23 Q HN 0.810 nan 8.270 nan 0.000 0.429 24 V N 7.067 127.046 119.914 0.108 0.000 2.427 24 V HA 0.026 4.146 4.120 -0.001 0.000 0.268 24 V C 1.027 176.978 176.094 -0.238 0.000 1.046 24 V CA 0.142 62.324 62.300 -0.198 0.000 0.970 24 V CB 0.746 32.545 31.823 -0.040 0.000 1.001 24 V HN 0.877 nan 8.190 nan 0.000 0.476 25 L N 4.899 125.892 121.223 -0.383 0.000 2.567 25 L HA 0.234 4.573 4.340 -0.001 0.000 0.225 25 L C 0.739 177.442 176.870 -0.278 0.000 1.119 25 L CA 0.138 54.826 54.840 -0.254 0.000 0.871 25 L CB -0.112 41.825 42.059 -0.202 0.000 1.036 25 L HN 0.463 nan 8.230 nan 0.000 0.459 26 L N 0.625 121.614 121.223 -0.389 0.000 2.499 26 L HA -0.041 4.299 4.340 -0.001 0.000 0.273 26 L C 1.672 178.422 176.870 -0.200 0.000 1.195 26 L CA -0.004 54.630 54.840 -0.342 0.000 0.882 26 L CB 1.101 42.919 42.059 -0.402 0.000 1.133 26 L HN 0.210 nan 8.230 nan 0.000 0.483 27 S N 1.272 116.877 115.700 -0.159 0.000 2.406 27 S HA -0.006 4.464 4.470 -0.001 0.000 0.224 27 S C 0.872 175.426 174.600 -0.075 0.000 1.030 27 S CA 0.257 58.397 58.200 -0.099 0.000 0.958 27 S CB 0.060 63.211 63.200 -0.081 0.000 0.811 27 S HN 0.713 nan 8.310 nan 0.000 0.489 28 N N 3.084 121.736 118.700 -0.081 0.000 2.908 28 N HA 0.349 5.089 4.740 -0.001 0.000 0.316 28 N C -2.954 172.533 175.510 -0.038 0.000 1.619 28 N CA -1.305 51.717 53.050 -0.046 0.000 1.045 28 N CB 0.880 39.349 38.487 -0.030 0.000 1.357 28 N HN 0.456 nan 8.380 nan 0.000 0.501 29 P HA 0.081 nan 4.420 nan 0.000 0.276 29 P C 0.671 177.980 177.300 0.015 0.000 1.243 29 P CA 0.005 63.093 63.100 -0.020 0.000 0.768 29 P CB 0.906 32.592 31.700 -0.023 0.000 0.856 30 T N -1.036 113.537 114.554 0.032 0.000 3.163 30 T HA 0.254 4.603 4.350 -0.001 0.000 0.252 30 T C 0.572 175.306 174.700 0.057 0.000 1.056 30 T CA -0.154 61.969 62.100 0.039 0.000 0.947 30 T CB -0.461 68.428 68.868 0.035 0.000 1.016 30 T HN 0.571 nan 8.240 nan 0.000 0.554 31 S N -1.046 114.696 115.700 0.070 0.000 2.643 31 S HA 0.756 5.225 4.470 -0.001 0.000 0.270 31 S C 0.211 174.870 174.600 0.097 0.000 1.166 31 S CA -0.551 57.721 58.200 0.121 0.000 0.815 31 S CB 0.996 64.278 63.200 0.137 0.000 1.139 31 S HN 0.435 nan 8.310 nan 0.000 0.472 32 G N -0.599 108.286 108.800 0.140 0.000 2.535 32 G HA2 0.484 4.444 3.960 -0.001 0.000 0.282 32 G HA3 0.484 4.444 3.960 -0.001 0.000 0.282 32 G C -0.290 174.418 174.900 -0.320 0.000 1.350 32 G CA -0.176 44.803 45.100 -0.202 0.000 1.039 32 G HN 1.306 nan 8.290 nan 0.000 0.509 33 C N -0.164 118.647 119.300 -0.816 0.000 2.351 33 C HA 0.756 5.215 4.460 -0.001 0.000 0.326 33 C C 0.214 174.912 174.990 -0.488 0.000 1.272 33 C CA -0.650 57.878 59.018 -0.817 0.000 1.650 33 C CB 0.174 26.863 27.740 -1.751 0.000 2.257 33 C HN 0.536 nan 8.230 nan 0.000 0.505 34 S N 4.460 120.028 115.700 -0.219 0.000 2.451 34 S HA 0.469 4.938 4.470 -0.001 0.000 0.301 34 S C -1.117 173.313 174.600 -0.284 0.000 1.116 34 S CA -0.221 57.955 58.200 -0.040 0.000 1.093 34 S CB 0.633 63.993 63.200 0.267 0.000 1.017 34 S HN 0.832 nan 8.310 nan 0.000 0.482 35 W N 3.772 124.942 121.300 -0.216 0.000 2.331 35 W HA 0.516 5.176 4.660 -0.000 0.000 0.306 35 W C -0.407 175.918 176.519 -0.325 0.000 1.162 35 W CA -0.559 56.661 57.345 -0.208 0.000 1.232 35 W CB 0.506 29.902 29.460 -0.108 0.000 1.235 35 W HN 0.374 nan 8.180 nan 0.000 0.479 36 L N 3.887 125.024 121.223 -0.144 0.000 2.313 36 L HA 0.686 5.025 4.340 -0.001 0.000 0.268 36 L C -0.783 175.963 176.870 -0.207 0.000 1.010 36 L CA -1.316 53.294 54.840 -0.383 0.000 0.814 36 L CB 1.348 42.794 42.059 -1.021 0.000 1.304 36 L HN 0.246 nan 8.230 nan 0.000 0.441 37 F N 1.114 120.908 119.950 -0.260 0.000 2.578 37 F HA 0.498 5.025 4.527 -0.001 0.000 0.311 37 F C -0.874 174.904 175.800 -0.036 0.000 1.094 37 F CA -0.251 57.583 58.000 -0.278 0.000 0.923 37 F CB 1.909 40.630 39.000 -0.466 0.000 1.230 37 F HN 0.444 nan 8.300 nan 0.000 0.450 38 Q N 8.110 127.297 119.800 -1.022 0.000 2.275 38 Q HA 0.422 4.762 4.340 -0.001 0.000 0.258 38 Q C -2.900 172.519 176.000 -0.969 0.000 0.960 38 Q CA -2.242 53.142 55.803 -0.699 0.000 0.801 38 Q CB 2.879 31.437 28.738 -0.299 0.000 1.302 38 Q HN 0.383 nan 8.270 nan 0.000 0.433 39 P HA 0.060 nan 4.420 nan 0.000 0.275 39 P C -0.977 176.259 177.300 -0.106 0.000 1.266 39 P CA -0.359 62.520 63.100 -0.368 0.000 0.793 39 P CB 0.738 32.424 31.700 -0.024 0.000 1.074 40 R N 0.238 120.740 120.500 0.003 0.000 2.220 40 R HA 0.542 4.881 4.340 -0.001 0.000 0.340 40 R C -0.308 176.042 176.300 0.083 0.000 1.076 40 R CA 0.006 56.165 56.100 0.098 0.000 0.920 40 R CB -0.591 29.766 30.300 0.095 0.000 1.062 40 R HN 0.823 nan 8.270 nan 0.000 0.469 41 G N 2.028 110.884 108.800 0.093 0.000 2.433 41 G HA2 0.333 4.293 3.960 -0.001 0.000 0.306 41 G HA3 0.333 4.293 3.960 -0.001 0.000 0.306 41 G C -1.336 173.598 174.900 0.057 0.000 1.627 41 G CA -0.462 44.675 45.100 0.062 0.000 0.893 41 G HN 0.707 nan 8.290 nan 0.000 0.648 42 A N 1.087 123.933 122.820 0.044 0.000 2.545 42 A HA 0.620 4.940 4.320 -0.001 0.000 0.253 42 A C 1.579 179.180 177.584 0.028 0.000 1.074 42 A CA 1.499 53.556 52.037 0.033 0.000 0.760 42 A CB -0.381 18.634 19.000 0.024 0.000 1.005 42 A HN 2.784 nan 8.150 nan 0.000 0.506 43 A N 1.111 123.946 122.820 0.025 0.000 2.969 43 A HA 0.140 4.459 4.320 -0.001 0.000 0.252 43 A C 0.799 178.397 177.584 0.024 0.000 1.377 43 A CA 0.770 52.818 52.037 0.019 0.000 0.859 43 A CB -2.060 16.950 19.000 0.015 0.000 1.077 43 A HN 2.654 nan 8.150 nan 0.000 0.671 44 A N 0.249 123.087 122.820 0.029 0.000 2.409 44 A HA 0.640 4.960 4.320 -0.001 0.000 0.267 44 A C 0.661 178.260 177.584 0.025 0.000 1.127 44 A CA 0.824 52.877 52.037 0.027 0.000 0.795 44 A CB 0.303 19.316 19.000 0.022 0.000 1.061 44 A HN 1.525 nan 8.150 nan 0.000 0.502 45 S N 2.299 118.020 115.700 0.035 0.000 2.610 45 S HA 0.557 5.027 4.470 -0.001 0.000 0.273 45 S C -2.339 172.303 174.600 0.069 0.000 1.274 45 S CA -1.176 57.052 58.200 0.046 0.000 1.023 45 S CB 0.315 63.543 63.200 0.046 0.000 0.962 45 S HN 0.584 nan 8.310 nan 0.000 0.523 46 P HA 0.235 nan 4.420 nan 0.000 0.269 46 P C -1.103 176.285 177.300 0.146 0.000 1.215 46 P CA -0.059 63.141 63.100 0.166 0.000 0.780 46 P CB 0.566 32.408 31.700 0.238 0.000 0.898 47 T N 2.178 116.829 114.554 0.162 0.000 2.881 47 T HA 0.382 4.732 4.350 -0.001 0.000 0.290 47 T C -0.810 173.974 174.700 0.139 0.000 1.000 47 T CA -0.274 61.923 62.100 0.162 0.000 0.978 47 T CB 0.414 69.403 68.868 0.201 0.000 0.997 47 T HN 0.145 nan 8.240 nan 0.000 0.443 48 F N 3.391 123.343 119.950 0.003 0.000 2.429 48 F HA 0.488 5.015 4.527 -0.000 0.000 0.348 48 F C 0.249 176.026 175.800 -0.038 0.000 1.109 48 F CA -0.325 57.667 58.000 -0.013 0.000 1.232 48 F CB 0.401 39.393 39.000 -0.013 0.000 1.157 48 F HN 0.519 nan 8.300 nan 0.000 0.564 49 L N 3.673 124.366 121.223 -0.884 0.000 2.738 49 L HA 0.381 4.721 4.340 -0.001 0.000 0.175 49 L C -0.546 175.865 176.870 -0.765 0.000 1.125 49 L CA -0.127 54.329 54.840 -0.640 0.000 0.857 49 L CB 0.072 41.928 42.059 -0.338 0.000 1.300 49 L HN 0.442 nan 8.230 nan 0.000 0.499 50 L N -1.472 119.259 121.223 -0.820 0.000 2.415 50 L HA 0.406 4.746 4.340 -0.001 0.000 0.256 50 L C -1.826 174.973 176.870 -0.120 0.000 1.010 50 L CA -0.734 53.906 54.840 -0.334 0.000 0.826 50 L CB 3.084 45.142 42.059 -0.002 0.000 1.405 50 L HN -0.092 nan 8.230 nan 0.000 0.410 51 Y N 2.510 122.887 120.300 0.128 0.000 2.326 51 Y HA 0.641 5.190 4.550 -0.001 0.000 0.329 51 Y C -1.496 174.486 175.900 0.136 0.000 0.973 51 Y CA -0.686 57.536 58.100 0.203 0.000 1.162 51 Y CB 1.080 39.749 38.460 0.349 0.000 1.147 51 Y HN 0.308 nan 8.280 nan 0.000 0.456 52 L N 6.504 127.503 121.223 -0.373 0.000 2.317 52 L HA 0.778 5.117 4.340 -0.001 0.000 0.281 52 L C 0.006 176.639 176.870 -0.396 0.000 1.024 52 L CA -0.409 54.311 54.840 -0.199 0.000 0.810 52 L CB 1.724 43.886 42.059 0.173 0.000 1.240 52 L HN 0.820 nan 8.230 nan 0.000 0.427 53 S N 0.738 116.355 115.700 -0.139 0.000 3.287 53 S HA 0.263 4.733 4.470 -0.001 0.000 0.324 53 S C 0.285 174.923 174.600 0.063 0.000 1.205 53 S CA -0.824 57.341 58.200 -0.058 0.000 1.020 53 S CB 1.294 64.393 63.200 -0.168 0.000 1.398 53 S HN 0.553 nan 8.310 nan 0.000 0.679 54 Q N 1.181 121.013 119.800 0.054 0.000 2.269 54 Q HA 0.134 4.474 4.340 -0.001 0.000 0.201 54 Q C 0.526 176.553 176.000 0.045 0.000 0.946 54 Q CA 0.810 56.641 55.803 0.048 0.000 0.877 54 Q CB -0.180 28.586 28.738 0.046 0.000 0.963 54 Q HN 0.652 nan 8.270 nan 0.000 0.472 55 N N 0.828 119.562 118.700 0.055 0.000 2.643 55 N HA 0.136 4.876 4.740 -0.001 0.000 0.305 55 N C -0.335 175.215 175.510 0.066 0.000 1.283 55 N CA -0.640 52.446 53.050 0.060 0.000 0.946 55 N CB 0.693 39.223 38.487 0.071 0.000 1.149 55 N HN -0.161 nan 8.380 nan 0.000 0.600 56 K N 0.708 121.151 120.400 0.071 0.000 2.524 56 K HA 0.072 4.391 4.320 -0.001 0.000 0.279 56 K C -2.170 174.491 176.600 0.103 0.000 0.993 56 K CA -0.727 55.606 56.287 0.077 0.000 1.030 56 K CB -0.058 32.485 32.500 0.072 0.000 0.891 56 K HN 0.328 nan 8.250 nan 0.000 0.488 57 P HA 0.107 nan 4.420 nan 0.000 0.275 57 P C -1.141 176.257 177.300 0.163 0.000 1.227 57 P CA -0.075 63.101 63.100 0.127 0.000 0.781 57 P CB 0.648 32.413 31.700 0.109 0.000 0.906 58 K N 2.135 122.682 120.400 0.244 0.000 2.367 58 K HA 0.608 4.927 4.320 -0.001 0.000 0.263 58 K C -0.352 176.420 176.600 0.288 0.000 1.000 58 K CA -0.491 55.948 56.287 0.253 0.000 0.891 58 K CB 1.923 34.594 32.500 0.287 0.000 1.117 58 K HN 0.461 nan 8.250 nan 0.000 0.443 59 A N 2.098 125.032 122.820 0.189 0.000 2.302 59 A HA 0.674 4.994 4.320 -0.001 0.000 0.285 59 A C 0.069 177.781 177.584 0.214 0.000 1.105 59 A CA -0.462 51.660 52.037 0.142 0.000 0.816 59 A CB 0.544 19.577 19.000 0.055 0.000 1.067 59 A HN 0.746 nan 8.150 nan 0.000 0.489 60 A N 1.051 123.989 122.820 0.196 0.000 2.425 60 A HA 0.391 4.711 4.320 -0.001 0.000 0.242 60 A C 0.263 177.898 177.584 0.085 0.000 1.077 60 A CA -0.210 51.981 52.037 0.257 0.000 0.781 60 A CB -0.211 18.914 19.000 0.209 0.000 1.020 60 A HN 0.821 nan 8.150 nan 0.000 0.494 61 E N 0.435 120.674 120.200 0.064 0.000 2.417 61 E HA 0.345 4.695 4.350 -0.001 0.000 0.261 61 E C 0.922 177.520 176.600 -0.003 0.000 1.000 61 E CA 1.010 57.423 56.400 0.022 0.000 0.919 61 E CB 0.206 29.913 29.700 0.010 0.000 0.955 61 E HN 1.296 nan 8.360 nan 0.000 0.455 62 G N 3.047 111.841 108.800 -0.010 0.000 2.212 62 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.255 62 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.255 62 G C -0.476 174.390 174.900 -0.057 0.000 1.062 62 G CA -0.101 44.985 45.100 -0.024 0.000 0.815 62 G HN 0.356 nan 8.290 nan 0.000 0.497 63 L N 0.454 121.633 121.223 -0.073 0.000 2.307 63 L HA 0.676 5.015 4.340 -0.001 0.000 0.284 63 L C 0.024 176.861 176.870 -0.055 0.000 1.023 63 L CA -1.142 53.602 54.840 -0.161 0.000 0.810 63 L CB 1.544 43.451 42.059 -0.253 0.000 1.231 63 L HN 0.125 nan 8.230 nan 0.000 0.423 64 D N 2.424 122.836 120.400 0.021 0.000 2.357 64 D HA -0.008 4.631 4.640 -0.001 0.000 0.265 64 D C 1.013 177.439 176.300 0.210 0.000 1.334 64 D CA 0.443 54.528 54.000 0.141 0.000 0.984 64 D CB 0.854 41.778 40.800 0.206 0.000 1.077 64 D HN 0.737 nan 8.370 nan 0.000 0.514 65 T N 0.507 115.128 114.554 0.111 0.000 3.160 65 T HA -0.074 4.276 4.350 -0.001 0.000 0.257 65 T C 1.322 176.071 174.700 0.082 0.000 1.147 65 T CA 0.441 62.605 62.100 0.105 0.000 1.064 65 T CB 0.177 69.083 68.868 0.064 0.000 0.949 65 T HN 0.277 nan 8.240 nan 0.000 0.526 66 Q N 0.614 120.455 119.800 0.068 0.000 2.389 66 Q HA 0.181 4.521 4.340 -0.001 0.000 0.204 66 Q C 2.072 178.074 176.000 0.004 0.000 0.944 66 Q CA 0.600 56.421 55.803 0.030 0.000 0.908 66 Q CB 0.204 28.955 28.738 0.021 0.000 1.002 66 Q HN 0.624 nan 8.270 nan 0.000 0.493 67 R N -1.358 119.151 120.500 0.015 0.000 2.310 67 R HA 0.204 4.543 4.340 -0.001 0.000 0.199 67 R C -0.028 176.142 176.300 -0.218 0.000 0.891 67 R CA 0.015 56.043 56.100 -0.121 0.000 1.060 67 R CB 0.698 30.885 30.300 -0.189 0.000 1.188 67 R HN -0.007 nan 8.270 nan 0.000 0.607 68 F N 1.583 121.491 119.950 -0.070 0.000 2.420 68 F HA 0.326 4.853 4.527 0.000 0.000 0.342 68 F C 0.428 176.187 175.800 -0.069 0.000 1.113 68 F CA -0.407 57.539 58.000 -0.090 0.000 1.059 68 F CB 1.844 40.791 39.000 -0.089 0.000 1.128 68 F HN -0.098 nan 8.300 nan 0.000 0.475 69 S N 1.199 116.952 115.700 0.088 0.000 2.565 69 S HA 0.932 5.402 4.470 -0.001 0.000 0.269 69 S C -0.844 173.773 174.600 0.028 0.000 1.153 69 S CA -0.749 57.483 58.200 0.053 0.000 0.835 69 S CB 1.672 64.885 63.200 0.022 0.000 1.122 69 S HN 0.993 nan 8.310 nan 0.000 0.462 70 G N 0.117 108.955 108.800 0.064 0.000 2.725 70 G HA2 0.843 4.802 3.960 -0.001 0.000 0.288 70 G HA3 0.843 4.802 3.960 -0.001 0.000 0.288 70 G C -1.885 173.084 174.900 0.115 0.000 1.399 70 G CA -1.040 44.122 45.100 0.103 0.000 0.859 70 G HN 1.062 nan 8.290 nan 0.000 0.479 71 K N -0.580 119.913 120.400 0.155 0.000 2.587 71 K HA 0.587 4.906 4.320 -0.001 0.000 0.276 71 K C -1.416 175.250 176.600 0.109 0.000 0.956 71 K CA -1.074 55.279 56.287 0.109 0.000 0.857 71 K CB 2.411 34.943 32.500 0.053 0.000 1.431 71 K HN 0.586 nan 8.250 nan 0.000 0.420 72 R N 2.610 123.120 120.500 0.016 0.000 2.460 72 R HA 0.443 4.782 4.340 -0.001 0.000 0.303 72 R C -1.102 175.076 176.300 -0.204 0.000 0.968 72 R CA -0.725 55.252 56.100 -0.205 0.000 0.889 72 R CB 0.834 31.024 30.300 -0.184 0.000 1.123 72 R HN 0.773 nan 8.270 nan 0.000 0.455 73 L N 5.530 126.576 121.223 -0.295 0.000 2.529 73 L HA 0.328 4.668 4.340 -0.001 0.000 0.246 73 L C 0.780 177.516 176.870 -0.223 0.000 1.394 73 L CA -0.213 54.519 54.840 -0.181 0.000 0.906 73 L CB 1.195 43.189 42.059 -0.109 0.000 1.170 73 L HN 1.158 nan 8.230 nan 0.000 0.501 74 G N 2.254 110.917 108.800 -0.227 0.000 2.609 74 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.288 74 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.288 74 G C 0.415 175.142 174.900 -0.288 0.000 1.211 74 G CA 0.528 45.513 45.100 -0.191 0.000 0.963 74 G HN 0.692 nan 8.290 nan 0.000 0.541 75 D N 0.638 120.903 120.400 -0.225 0.000 2.395 75 D HA 0.300 4.939 4.640 -0.001 0.000 0.213 75 D C 0.683 176.865 176.300 -0.196 0.000 1.110 75 D CA 0.978 54.873 54.000 -0.174 0.000 0.835 75 D CB 0.059 40.831 40.800 -0.048 0.000 0.965 75 D HN 0.454 nan 8.370 nan 0.000 0.505 76 T N 0.892 115.252 114.554 -0.323 0.000 2.758 76 T HA 0.435 4.784 4.350 -0.001 0.000 0.285 76 T C -0.771 173.741 174.700 -0.314 0.000 0.981 76 T CA -0.441 61.571 62.100 -0.148 0.000 0.965 76 T CB 0.566 69.411 68.868 -0.038 0.000 0.927 76 T HN -0.099 nan 8.240 nan 0.000 0.448 77 F N 2.087 122.116 119.950 0.132 0.000 2.436 77 F HA 0.587 5.113 4.527 -0.001 0.000 0.340 77 F C 0.045 176.093 175.800 0.413 0.000 1.113 77 F CA -1.092 57.031 58.000 0.206 0.000 1.022 77 F CB 1.396 40.462 39.000 0.110 0.000 1.128 77 F HN 0.169 nan 8.300 nan 0.000 0.466 78 V N 4.770 124.975 119.914 0.484 0.000 2.417 78 V HA 0.417 4.536 4.120 -0.001 0.000 0.291 78 V C -0.684 175.495 176.094 0.141 0.000 1.024 78 V CA -0.753 61.737 62.300 0.316 0.000 0.861 78 V CB 1.659 33.559 31.823 0.130 0.000 0.985 78 V HN 0.549 nan 8.190 nan 0.000 0.436 79 L N 4.752 125.814 121.223 -0.269 0.000 2.295 79 L HA 0.779 5.119 4.340 -0.001 0.000 0.285 79 L C 0.050 176.667 176.870 -0.422 0.000 1.035 79 L CA 0.655 55.122 54.840 -0.621 0.000 0.806 79 L CB 1.912 43.028 42.059 -1.572 0.000 1.214 79 L HN 0.749 nan 8.230 nan 0.000 0.426 80 T N 6.332 120.712 114.554 -0.289 0.000 2.890 80 T HA 0.488 4.838 4.350 -0.001 0.000 0.295 80 T C -1.215 173.295 174.700 -0.317 0.000 0.993 80 T CA -0.214 61.724 62.100 -0.270 0.000 0.979 80 T CB 1.004 69.777 68.868 -0.159 0.000 0.967 80 T HN 0.485 nan 8.240 nan 0.000 0.441 81 L N 4.514 125.470 121.223 -0.446 0.000 2.298 81 L HA 0.702 5.042 4.340 -0.001 0.000 0.284 81 L C 0.128 176.753 176.870 -0.409 0.000 1.013 81 L CA -0.376 54.108 54.840 -0.594 0.000 0.824 81 L CB 1.193 42.790 42.059 -0.771 0.000 1.221 81 L HN 0.648 nan 8.230 nan 0.000 0.418 82 S N 2.352 117.856 115.700 -0.327 0.000 2.585 82 S HA 0.548 5.018 4.470 -0.001 0.000 0.277 82 S C -0.098 174.406 174.600 -0.161 0.000 1.241 82 S CA -0.315 57.770 58.200 -0.192 0.000 1.041 82 S CB 1.151 64.271 63.200 -0.133 0.000 0.987 82 S HN 0.824 nan 8.310 nan 0.000 0.512 83 D N 0.036 120.389 120.400 -0.078 0.000 2.990 83 D HA -0.202 4.438 4.640 -0.001 0.000 0.245 83 D C -0.700 175.594 176.300 -0.011 0.000 1.120 83 D CA 0.214 54.192 54.000 -0.036 0.000 0.838 83 D CB -1.546 39.221 40.800 -0.055 0.000 1.000 83 D HN 0.534 nan 8.370 nan 0.000 0.420 84 F N 1.865 121.724 119.950 -0.151 0.000 2.607 84 F HA 0.313 4.839 4.527 -0.002 0.000 0.374 84 F C 0.953 176.702 175.800 -0.084 0.000 1.104 84 F CA 0.516 58.422 58.000 -0.157 0.000 1.296 84 F CB 0.418 39.343 39.000 -0.126 0.000 1.085 84 F HN 0.201 nan 8.300 nan 0.000 0.584 85 R N 4.483 124.601 120.500 -0.637 0.000 2.808 85 R HA 0.314 4.654 4.340 -0.001 0.000 0.272 85 R C 0.982 176.870 176.300 -0.686 0.000 0.995 85 R CA -1.029 54.768 56.100 -0.504 0.000 0.917 85 R CB 1.609 31.760 30.300 -0.248 0.000 1.217 85 R HN 0.701 nan 8.270 nan 0.000 0.471 86 R N 1.849 122.111 120.500 -0.397 0.000 2.154 86 R HA -0.238 4.102 4.340 -0.001 0.000 0.248 86 R C 1.139 177.326 176.300 -0.188 0.000 1.155 86 R CA 2.544 58.485 56.100 -0.265 0.000 0.979 86 R CB 0.024 30.252 30.300 -0.119 0.000 0.869 86 R HN 0.757 nan 8.270 nan 0.000 0.452 87 E N -0.342 119.759 120.200 -0.166 0.000 2.153 87 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 87 E C 0.967 177.524 176.600 -0.072 0.000 0.988 87 E CA 1.566 57.916 56.400 -0.084 0.000 0.811 87 E CB -0.367 29.288 29.700 -0.075 0.000 0.746 87 E HN 0.561 nan 8.360 nan 0.000 0.466 88 N N 0.966 119.568 118.700 -0.163 0.000 2.521 88 N HA -0.005 4.734 4.740 -0.001 0.000 0.188 88 N C -0.275 175.412 175.510 0.295 0.000 1.146 88 N CA -0.005 53.040 53.050 -0.008 0.000 0.893 88 N CB 0.169 38.676 38.487 0.035 0.000 0.975 88 N HN 0.222 nan 8.380 nan 0.000 0.451 89 E N 0.573 120.862 120.200 0.147 0.000 2.384 89 E HA 0.341 4.690 4.350 -0.001 0.000 0.266 89 E C 0.539 177.243 176.600 0.173 0.000 1.012 89 E CA -0.069 56.469 56.400 0.230 0.000 0.901 89 E CB 0.869 30.723 29.700 0.258 0.000 0.967 89 E HN 0.340 nan 8.360 nan 0.000 0.435 90 G N 1.830 110.403 108.800 -0.378 0.000 2.352 90 G HA2 0.038 3.997 3.960 -0.001 0.000 0.283 90 G HA3 0.038 3.997 3.960 -0.001 0.000 0.283 90 G C -1.952 172.440 174.900 -0.848 0.000 1.308 90 G CA -1.033 43.656 45.100 -0.684 0.000 0.892 90 G HN 0.343 nan 8.290 nan 0.000 0.504 91 Y N -0.125 119.827 120.300 -0.580 0.000 2.320 91 Y HA 0.703 5.252 4.550 -0.000 0.000 0.334 91 Y C -0.363 175.343 175.900 -0.323 0.000 1.055 91 Y CA -0.505 57.320 58.100 -0.458 0.000 1.143 91 Y CB 1.400 39.228 38.460 -1.053 0.000 1.193 91 Y HN 0.458 nan 8.280 nan 0.000 0.477 92 Y N 4.149 124.553 120.300 0.174 0.000 2.393 92 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 92 Y C -0.553 175.771 175.900 0.707 0.000 0.988 92 Y CA -1.577 56.770 58.100 0.411 0.000 1.078 92 Y CB 1.234 39.833 38.460 0.231 0.000 1.203 92 Y HN 0.482 nan 8.280 nan 0.000 0.453 93 F N -0.777 119.470 119.950 0.495 0.000 2.685 93 F HA 0.804 5.330 4.527 -0.001 0.000 0.315 93 F C -1.331 174.501 175.800 0.053 0.000 1.126 93 F CA -2.103 56.110 58.000 0.355 0.000 0.950 93 F CB 0.215 39.463 39.000 0.413 0.000 1.360 93 F HN 0.373 nan 8.300 nan 0.000 0.469 94 c N 0.773 119.194 118.600 -0.297 0.000 2.399 94 c HA 0.856 5.425 4.570 -0.001 0.000 0.348 94 c C -0.050 173.662 174.090 -0.629 0.000 1.183 94 c CA -0.380 55.507 56.329 -0.736 0.000 2.023 94 c CB 1.354 43.277 42.510 -0.979 0.000 2.361 94 c HN 0.856 nan 8.230 nan 0.000 0.521 95 S N 0.662 116.080 115.700 -0.469 0.000 2.548 95 S HA 0.852 5.322 4.470 -0.001 0.000 0.276 95 S C -0.996 173.545 174.600 -0.098 0.000 1.129 95 S CA -0.150 57.857 58.200 -0.321 0.000 0.931 95 S CB 1.277 64.302 63.200 -0.291 0.000 1.068 95 S HN 1.224 nan 8.310 nan 0.000 0.480 96 A N 3.728 126.605 122.820 0.094 0.000 2.587 96 A HA 0.820 5.139 4.320 -0.001 0.000 0.293 96 A C -1.637 176.020 177.584 0.121 0.000 1.087 96 A CA -0.658 51.448 52.037 0.115 0.000 0.692 96 A CB 1.082 20.172 19.000 0.151 0.000 1.291 96 A HN 0.754 nan 8.150 nan 0.000 0.407 97 L N 0.719 121.995 121.223 0.088 0.000 2.352 97 L HA 0.831 5.170 4.340 -0.001 0.000 0.269 97 L C 0.362 177.310 176.870 0.131 0.000 1.034 97 L CA -0.522 54.374 54.840 0.093 0.000 0.806 97 L CB 1.973 44.054 42.059 0.036 0.000 1.244 97 L HN 0.696 nan 8.230 nan 0.000 0.447 98 S N 1.541 117.340 115.700 0.165 0.000 2.511 98 S HA 0.274 4.744 4.470 -0.001 0.000 0.283 98 S C -1.094 173.588 174.600 0.138 0.000 1.078 98 S CA -0.766 57.526 58.200 0.153 0.000 0.994 98 S CB 0.167 63.469 63.200 0.170 0.000 1.171 98 S HN 0.711 nan 8.310 nan 0.000 0.444 99 N N 2.941 121.682 118.700 0.069 0.000 2.714 99 N HA -0.160 4.579 4.740 -0.001 0.000 0.253 99 N C 0.616 176.140 175.510 0.023 0.000 1.024 99 N CA 1.421 54.497 53.050 0.044 0.000 0.726 99 N CB -1.822 36.696 38.487 0.051 0.000 0.908 99 N HN 0.884 nan 8.380 nan 0.000 0.542 100 S N -2.910 112.794 115.700 0.007 0.000 2.450 100 S HA -0.261 4.209 4.470 -0.001 0.000 0.248 100 S C 0.453 175.020 174.600 -0.055 0.000 1.240 100 S CA 1.334 59.523 58.200 -0.019 0.000 1.532 100 S CB -1.031 62.159 63.200 -0.018 0.000 1.941 100 S HN 0.617 nan 8.310 nan 0.000 0.623 101 I N 1.810 122.336 120.570 -0.073 0.000 2.395 101 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 101 I C 0.417 176.324 176.117 -0.350 0.000 1.023 101 I CA 0.054 61.216 61.300 -0.230 0.000 1.350 101 I CB 1.107 38.919 38.000 -0.313 0.000 1.409 101 I HN 0.293 nan 8.210 nan 0.000 0.507 102 M N 6.322 125.679 119.600 -0.405 0.000 2.233 102 M HA 0.373 4.853 4.480 -0.001 0.000 0.355 102 M C -1.661 174.235 176.300 -0.673 0.000 1.191 102 M CA -0.069 54.983 55.300 -0.414 0.000 1.101 102 M CB 0.831 33.254 32.600 -0.295 0.000 1.592 102 M HN 0.358 nan 8.290 nan 0.000 0.461 103 Y N 3.435 123.541 120.300 -0.323 0.000 2.462 103 Y HA 0.571 5.121 4.550 -0.001 0.000 0.346 103 Y C -1.243 174.444 175.900 -0.356 0.000 0.976 103 Y CA -0.517 57.495 58.100 -0.147 0.000 1.044 103 Y CB 1.572 40.100 38.460 0.112 0.000 1.230 103 Y HN 0.509 nan 8.280 nan 0.000 0.455 104 F N 0.758 120.874 119.950 0.277 0.000 2.532 104 F HA 0.563 5.089 4.527 -0.001 0.000 0.321 104 F C 0.400 176.130 175.800 -0.116 0.000 1.089 104 F CA -0.968 57.059 58.000 0.045 0.000 0.926 104 F CB 1.956 41.034 39.000 0.131 0.000 1.168 104 F HN 0.459 nan 8.300 nan 0.000 0.459 105 S N 0.506 116.035 115.700 -0.284 0.000 2.686 105 S HA 0.452 4.921 4.470 -0.001 0.000 0.270 105 S C -0.384 174.208 174.600 -0.013 0.000 1.194 105 S CA -0.645 57.392 58.200 -0.273 0.000 0.990 105 S CB 0.374 63.285 63.200 -0.481 0.000 1.029 105 S HN 0.671 nan 8.310 nan 0.000 0.560 106 H N -0.857 118.266 119.070 0.090 0.000 2.547 106 H HA 0.352 4.908 4.556 -0.001 0.000 0.362 106 H C -0.420 175.026 175.328 0.195 0.000 1.181 106 H CA -0.552 55.508 56.048 0.021 0.000 1.376 106 H CB 0.285 30.083 29.762 0.060 0.000 1.488 106 H HN 0.344 nan 8.280 nan 0.000 0.583 107 F N 0.991 121.017 119.950 0.127 0.000 2.471 107 F HA 0.078 4.605 4.527 -0.001 0.000 0.353 107 F C 0.215 176.182 175.800 0.278 0.000 1.113 107 F CA -0.539 57.537 58.000 0.126 0.000 1.262 107 F CB 0.448 39.381 39.000 -0.112 0.000 1.146 107 F HN 0.160 nan 8.300 nan 0.000 0.578 108 V N 5.373 125.626 119.914 0.564 0.000 2.293 108 V HA 0.251 4.371 4.120 -0.001 0.000 0.275 108 V C -2.295 174.042 176.094 0.404 0.000 1.021 108 V CA -1.988 60.578 62.300 0.443 0.000 0.815 108 V CB 1.160 33.226 31.823 0.406 0.000 1.025 108 V HN 0.503 nan 8.190 nan 0.000 0.448 109 P HA 0.137 nan 4.420 nan 0.000 0.270 109 P C -0.496 176.906 177.300 0.171 0.000 1.242 109 P CA 0.209 63.538 63.100 0.380 0.000 0.768 109 P CB 0.598 32.675 31.700 0.629 0.000 0.820 110 V N 5.939 125.679 119.914 -0.291 0.000 2.266 110 V HA 0.414 4.533 4.120 -0.001 0.000 0.271 110 V C -0.308 175.557 176.094 -0.381 0.000 1.032 110 V CA -0.140 61.973 62.300 -0.312 0.000 0.806 110 V CB -0.629 30.769 31.823 -0.708 0.000 1.052 110 V HN 0.364 nan 8.190 nan 0.000 0.449 111 F N 2.679 122.827 119.950 0.329 0.000 2.664 111 F HA 0.621 5.147 4.527 -0.001 0.000 0.329 111 F C -0.135 175.906 175.800 0.402 0.000 1.090 111 F CA -1.179 57.026 58.000 0.342 0.000 0.978 111 F CB 1.244 40.352 39.000 0.180 0.000 1.378 111 F HN 0.058 nan 8.300 nan 0.000 0.495 112 L N 2.981 124.544 121.223 0.566 0.000 2.395 112 L HA 0.353 4.692 4.340 -0.001 0.000 0.269 112 L C -2.041 174.983 176.870 0.256 0.000 1.133 112 L CA -1.764 53.309 54.840 0.388 0.000 0.812 112 L CB 0.316 42.535 42.059 0.265 0.000 1.125 112 L HN 0.314 nan 8.230 nan 0.000 0.452 113 P HA 0.033 nan 4.420 nan 0.000 0.262 113 P C -0.285 177.063 177.300 0.080 0.000 1.182 113 P CA -0.229 62.933 63.100 0.104 0.000 0.761 113 P CB 0.446 32.186 31.700 0.066 0.000 0.795 114 A N 0.000 122.853 122.820 0.056 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.054 52.037 0.028 0.000 0.836 114 A CB 0.000 19.006 19.000 0.011 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486