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 1rvf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QGQLQQSGAE LVRPGSSVKI SCKASGYAFS SFWVNWVKQR PGQGLEWIGQ DATA SEQUENCE IPGDGDNKYN GKFKGKATLT ADKSSTTAYM QLTSEDSAVY FCARSGNYPM DATA SEQUENCE DYWGQGTSVT VSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.956 176.000 -0.073 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 G N 2.157 110.889 108.800 -0.113 0.000 4.109 2 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.496 2 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.496 2 G C -0.258 174.275 174.900 -0.613 0.000 1.341 2 G CA 0.444 45.445 45.100 -0.164 0.000 0.997 2 G HN 0.537 nan 8.290 nan 0.000 0.679 3 Q N -1.782 117.701 119.800 -0.528 0.000 2.386 3 Q HA 0.455 4.795 4.340 -0.000 0.000 0.274 3 Q C -0.653 175.275 176.000 -0.120 0.000 1.011 3 Q CA -0.605 54.939 55.803 -0.431 0.000 0.867 3 Q CB 1.808 30.507 28.738 -0.065 0.000 1.409 3 Q HN 0.393 nan 8.270 nan 0.000 0.395 4 L N 3.387 124.758 121.223 0.247 0.000 2.603 4 L HA 0.389 4.729 4.340 -0.000 0.000 0.242 4 L C -0.579 176.395 176.870 0.174 0.000 1.169 4 L CA -0.549 54.434 54.840 0.238 0.000 1.029 4 L CB 0.922 43.181 42.059 0.333 0.000 1.361 4 L HN 0.602 nan 8.230 nan 0.000 0.439 5 Q N 1.776 121.635 119.800 0.098 0.000 2.313 5 Q HA 0.209 4.549 4.340 -0.000 0.000 0.266 5 Q C -0.355 175.686 176.000 0.068 0.000 0.989 5 Q CA 0.636 56.487 55.803 0.080 0.000 0.890 5 Q CB 1.011 29.776 28.738 0.045 0.000 1.200 5 Q HN 0.393 nan 8.270 nan 0.000 0.396 6 Q N 0.674 120.526 119.800 0.086 0.000 2.306 6 Q HA 0.412 4.752 4.340 -0.000 0.000 0.269 6 Q C -0.280 175.789 176.000 0.114 0.000 1.053 6 Q CA -0.642 55.226 55.803 0.108 0.000 0.879 6 Q CB 1.890 30.698 28.738 0.117 0.000 1.344 6 Q HN 0.777 nan 8.270 nan 0.000 0.464 7 S N -0.610 115.182 115.700 0.154 0.000 2.641 7 S HA 0.325 4.795 4.470 -0.000 0.000 0.251 7 S C 0.005 174.663 174.600 0.097 0.000 1.332 7 S CA 0.233 58.514 58.200 0.135 0.000 0.968 7 S CB 0.212 63.513 63.200 0.168 0.000 0.987 7 S HN 0.664 nan 8.310 nan 0.000 0.587 8 G N -0.363 108.482 108.800 0.075 0.000 2.495 8 G HA2 0.664 4.624 3.960 -0.000 0.000 0.318 8 G HA3 0.664 4.624 3.960 -0.000 0.000 0.318 8 G C -0.232 174.692 174.900 0.040 0.000 1.257 8 G CA -0.327 44.803 45.100 0.051 0.000 0.962 8 G HN 1.356 nan 8.290 nan 0.000 0.483 9 A N 1.590 124.425 122.820 0.025 0.000 2.359 9 A HA 0.083 4.403 4.320 -0.000 0.000 0.302 9 A C 0.324 177.918 177.584 0.015 0.000 0.866 9 A CA 0.886 52.929 52.037 0.010 0.000 1.251 9 A CB -0.082 18.919 19.000 0.002 0.000 0.694 9 A HN 0.534 nan 8.150 nan 0.000 0.325 10 E N 0.810 121.018 120.200 0.013 0.000 2.187 10 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 10 E C -1.205 175.401 176.600 0.010 0.000 0.896 10 E CA -0.750 55.661 56.400 0.019 0.000 0.766 10 E CB 1.872 31.595 29.700 0.038 0.000 1.142 10 E HN 0.572 nan 8.360 nan 0.000 0.408 11 L N 3.712 124.940 121.223 0.009 0.000 2.372 11 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 11 L C -1.258 175.617 176.870 0.009 0.000 0.988 11 L CA -0.861 53.983 54.840 0.007 0.000 0.833 11 L CB 1.495 43.556 42.059 0.003 0.000 1.236 11 L HN 0.255 nan 8.230 nan 0.000 0.410 12 V N 2.564 122.485 119.914 0.012 0.000 2.604 12 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 12 V C -0.062 176.039 176.094 0.012 0.000 1.043 12 V CA -1.031 61.276 62.300 0.013 0.000 0.888 12 V CB 1.401 33.236 31.823 0.020 0.000 0.995 12 V HN 0.844 nan 8.190 nan 0.000 0.429 13 R N 5.208 125.714 120.500 0.009 0.000 2.543 13 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 13 R C -2.510 173.797 176.300 0.012 0.000 1.074 13 R CA -0.935 55.170 56.100 0.008 0.000 1.076 13 R CB 0.568 30.871 30.300 0.005 0.000 0.993 13 R HN 0.587 nan 8.270 nan 0.000 0.459 14 P HA 0.076 nan 4.420 nan 0.000 0.267 14 P C 0.257 177.566 177.300 0.014 0.000 1.200 14 P CA 0.857 63.967 63.100 0.017 0.000 0.772 14 P CB 0.756 32.466 31.700 0.017 0.000 0.855 15 G N 0.161 108.971 108.800 0.017 0.000 2.241 15 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 15 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 15 G C 0.745 175.650 174.900 0.009 0.000 0.998 15 G CA 0.431 45.539 45.100 0.013 0.000 0.621 15 G HN 0.756 nan 8.290 nan 0.000 0.519 16 S N -0.367 115.338 115.700 0.008 0.000 2.549 16 S HA 0.737 5.207 4.470 -0.000 0.000 0.260 16 S C 0.428 175.028 174.600 -0.000 0.000 1.217 16 S CA 0.915 59.116 58.200 0.002 0.000 1.001 16 S CB 0.653 63.854 63.200 0.001 0.000 1.059 16 S HN 1.362 nan 8.310 nan 0.000 0.537 17 S N 0.229 115.922 115.700 -0.010 0.000 2.626 17 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 17 S C -0.939 173.640 174.600 -0.034 0.000 1.175 17 S CA -0.886 57.300 58.200 -0.023 0.000 0.982 17 S CB 0.989 64.169 63.200 -0.032 0.000 1.093 17 S HN 0.805 nan 8.310 nan 0.000 0.472 18 V N -0.374 119.518 119.914 -0.037 0.000 3.019 18 V HA 0.787 4.907 4.120 -0.000 0.000 0.317 18 V C -0.478 175.570 176.094 -0.077 0.000 1.094 18 V CA -1.007 61.269 62.300 -0.041 0.000 1.000 18 V CB 1.976 33.794 31.823 -0.007 0.000 1.060 18 V HN 0.912 nan 8.190 nan 0.000 0.443 19 K N 2.877 123.232 120.400 -0.076 0.000 2.502 19 K HA 0.553 4.873 4.320 -0.000 0.000 0.254 19 K C -0.977 175.610 176.600 -0.022 0.000 0.947 19 K CA -0.644 55.580 56.287 -0.104 0.000 0.834 19 K CB 1.639 34.033 32.500 -0.177 0.000 1.112 19 K HN 0.903 nan 8.250 nan 0.000 0.427 20 I N 0.344 120.921 120.570 0.013 0.000 2.664 20 I HA 0.495 4.665 4.170 -0.000 0.000 0.308 20 I C -0.276 176.009 176.117 0.281 0.000 0.984 20 I CA -0.398 60.989 61.300 0.144 0.000 1.213 20 I CB 1.559 39.678 38.000 0.199 0.000 1.379 20 I HN 0.502 nan 8.210 nan 0.000 0.501 21 S N 2.697 118.624 115.700 0.378 0.000 2.823 21 S HA 0.768 5.238 4.470 -0.000 0.000 0.316 21 S C -0.673 174.163 174.600 0.394 0.000 1.116 21 S CA -0.636 57.854 58.200 0.484 0.000 0.911 21 S CB 1.917 65.372 63.200 0.425 0.000 1.276 21 S HN 0.988 nan 8.310 nan 0.000 0.565 22 C N 1.101 120.514 119.300 0.187 0.000 3.284 22 C HA 0.741 5.201 4.460 -0.000 0.000 0.338 22 C C -2.448 172.488 174.990 -0.089 0.000 1.237 22 C CA -0.661 58.388 59.018 0.052 0.000 1.276 22 C CB 1.280 29.026 27.740 0.011 0.000 1.601 22 C HN 0.956 nan 8.230 nan 0.000 0.494 23 K N 3.341 123.687 120.400 -0.089 0.000 2.565 23 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 23 K C -0.770 175.747 176.600 -0.139 0.000 0.956 23 K CA -0.223 55.948 56.287 -0.193 0.000 0.809 23 K CB 1.083 33.485 32.500 -0.163 0.000 1.267 23 K HN 1.127 nan 8.250 nan 0.000 0.438 24 A N 1.613 124.301 122.820 -0.221 0.000 2.354 24 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 24 A C -0.338 177.122 177.584 -0.207 0.000 1.109 24 A CA -0.397 51.563 52.037 -0.127 0.000 0.800 24 A CB 0.177 19.041 19.000 -0.225 0.000 1.045 24 A HN 0.697 nan 8.150 nan 0.000 0.489 25 S N 0.699 116.318 115.700 -0.136 0.000 2.381 25 S HA 0.568 5.038 4.470 -0.000 0.000 0.193 25 S C 0.130 174.686 174.600 -0.073 0.000 1.287 25 S CA -0.049 58.080 58.200 -0.119 0.000 1.199 25 S CB 0.532 63.681 63.200 -0.085 0.000 1.214 25 S HN 2.387 nan 8.310 nan 0.000 0.444 26 G N 1.540 110.293 108.800 -0.078 0.000 2.327 26 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.159 26 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.159 26 G C -0.550 174.403 174.900 0.088 0.000 1.056 26 G CA 0.021 45.114 45.100 -0.011 0.000 0.751 26 G HN 1.650 nan 8.290 nan 0.000 0.488 27 Y N -3.116 117.166 120.300 -0.030 0.000 2.687 27 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 27 Y C -0.453 175.549 175.900 0.169 0.000 1.189 27 Y CA -1.133 56.989 58.100 0.036 0.000 1.097 27 Y CB 0.668 39.062 38.460 -0.110 0.000 1.342 27 Y HN 1.129 nan 8.280 nan 0.000 0.461 28 A N 4.181 127.121 122.820 0.200 0.000 2.922 28 A HA 0.339 4.659 4.320 -0.000 0.000 0.298 28 A C 0.782 178.385 177.584 0.031 0.000 1.588 28 A CA -0.305 51.752 52.037 0.034 0.000 1.288 28 A CB -1.365 17.678 19.000 0.072 0.000 1.130 28 A HN 0.972 nan 8.150 nan 0.000 0.557 29 F N 2.933 122.602 119.950 -0.467 0.000 2.098 29 F HA -0.400 4.127 4.527 -0.000 0.000 0.285 29 F C 2.114 177.881 175.800 -0.055 0.000 1.096 29 F CA 2.861 60.711 58.000 -0.250 0.000 1.301 29 F CB -0.787 38.059 39.000 -0.258 0.000 0.934 29 F HN 0.432 nan 8.300 nan 0.000 0.508 30 S N -0.843 114.777 115.700 -0.133 0.000 2.693 30 S HA -0.104 4.366 4.470 -0.000 0.000 0.243 30 S C 1.816 176.222 174.600 -0.324 0.000 0.973 30 S CA 0.816 58.853 58.200 -0.271 0.000 0.969 30 S CB -0.298 62.835 63.200 -0.112 0.000 0.771 30 S HN 0.486 nan 8.310 nan 0.000 0.542 31 S N -0.312 115.148 115.700 -0.399 0.000 2.807 31 S HA 0.417 4.887 4.470 -0.000 0.000 0.247 31 S C 0.111 174.283 174.600 -0.713 0.000 1.078 31 S CA -0.200 57.594 58.200 -0.676 0.000 0.867 31 S CB 0.183 62.716 63.200 -1.110 0.000 0.797 31 S HN 0.433 nan 8.310 nan 0.000 0.515 32 F N 0.218 120.189 119.950 0.035 0.000 2.509 32 F HA 0.640 5.167 4.527 0.000 0.000 0.334 32 F C -0.086 175.728 175.800 0.022 0.000 1.060 32 F CA -1.797 56.270 58.000 0.112 0.000 0.997 32 F CB 0.100 39.175 39.000 0.124 0.000 1.271 32 F HN 0.115 nan 8.300 nan 0.000 0.488 33 W N -0.323 121.058 121.300 0.134 0.000 2.116 33 W HA 0.633 5.293 4.660 -0.000 0.000 0.374 33 W C -0.913 175.613 176.519 0.012 0.000 1.445 33 W CA -0.854 56.512 57.345 0.035 0.000 1.582 33 W CB 0.095 29.580 29.460 0.042 0.000 1.263 33 W HN 0.099 nan 8.180 nan 0.000 0.683 34 V N 2.007 122.057 119.914 0.227 0.000 2.447 34 V HA 0.280 4.400 4.120 -0.000 0.000 0.292 34 V C -0.295 175.797 176.094 -0.005 0.000 1.021 34 V CA -1.328 60.990 62.300 0.030 0.000 0.850 34 V CB 0.486 32.347 31.823 0.064 0.000 1.005 34 V HN 0.527 nan 8.190 nan 0.000 0.426 35 N N 2.648 121.233 118.700 -0.192 0.000 2.476 35 N HA 0.602 5.342 4.740 -0.000 0.000 0.276 35 N C -1.501 173.755 175.510 -0.422 0.000 1.204 35 N CA -0.604 52.288 53.050 -0.264 0.000 0.974 35 N CB 1.892 40.257 38.487 -0.203 0.000 1.204 35 N HN 0.525 nan 8.380 nan 0.000 0.543 36 W N 0.351 121.377 121.300 -0.456 0.000 2.998 36 W HA 0.448 5.108 4.660 -0.000 0.000 0.335 36 W C -0.726 175.650 176.519 -0.240 0.000 1.110 36 W CA -0.720 56.442 57.345 -0.304 0.000 1.230 36 W CB 1.298 30.551 29.460 -0.346 0.000 1.405 36 W HN 0.146 nan 8.180 nan 0.000 0.493 37 V N 1.331 121.369 119.914 0.208 0.000 2.588 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 37 V C -0.697 175.671 176.094 0.457 0.000 1.042 37 V CA -1.402 61.094 62.300 0.327 0.000 0.877 37 V CB 1.826 33.917 31.823 0.446 0.000 0.996 37 V HN 0.584 nan 8.190 nan 0.000 0.425 38 K N 4.728 125.364 120.400 0.392 0.000 2.363 38 K HA 0.336 4.656 4.320 -0.000 0.000 0.240 38 K C 0.105 176.902 176.600 0.329 0.000 1.169 38 K CA -0.278 56.293 56.287 0.475 0.000 1.131 38 K CB 0.398 33.204 32.500 0.511 0.000 1.771 38 K HN 0.898 nan 8.250 nan 0.000 0.380 39 Q N 5.208 125.187 119.800 0.299 0.000 2.402 39 Q HA 0.072 4.412 4.340 -0.000 0.000 0.238 39 Q C -0.581 175.462 176.000 0.072 0.000 1.126 39 Q CA -0.295 55.654 55.803 0.243 0.000 0.904 39 Q CB 0.403 29.391 28.738 0.416 0.000 1.357 39 Q HN 0.509 nan 8.270 nan 0.000 0.491 40 R N 3.153 123.692 120.500 0.066 0.000 2.840 40 R HA 0.238 4.578 4.340 -0.000 0.000 0.282 40 R C -2.170 174.128 176.300 -0.004 0.000 1.133 40 R CA -1.557 54.539 56.100 -0.007 0.000 1.208 40 R CB -0.702 29.619 30.300 0.036 0.000 1.160 40 R HN 0.461 nan 8.270 nan 0.000 0.576 41 P HA 0.014 nan 4.420 nan 0.000 0.271 41 P C 0.341 177.648 177.300 0.011 0.000 1.226 41 P CA 0.573 63.666 63.100 -0.012 0.000 0.765 41 P CB 0.513 32.200 31.700 -0.021 0.000 0.835 42 G N 1.723 110.534 108.800 0.018 0.000 2.212 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 42 G C 0.096 175.018 174.900 0.037 0.000 1.002 42 G CA 0.079 45.193 45.100 0.024 0.000 0.729 42 G HN 0.550 nan 8.290 nan 0.000 0.517 43 Q N -0.415 119.415 119.800 0.049 0.000 2.297 43 Q HA 0.645 4.985 4.340 -0.000 0.000 0.269 43 Q C 0.831 176.891 176.000 0.100 0.000 1.051 43 Q CA -0.015 55.830 55.803 0.072 0.000 0.869 43 Q CB 1.377 30.160 28.738 0.074 0.000 1.346 43 Q HN 0.425 nan 8.270 nan 0.000 0.457 44 G N 0.256 109.125 108.800 0.116 0.000 2.606 44 G HA2 0.273 4.233 3.960 -0.000 0.000 0.252 44 G HA3 0.273 4.233 3.960 -0.000 0.000 0.252 44 G C -0.284 174.734 174.900 0.196 0.000 1.206 44 G CA -0.574 44.607 45.100 0.135 0.000 0.861 44 G HN 0.464 nan 8.290 nan 0.000 0.561 45 L N 1.477 122.818 121.223 0.196 0.000 2.395 45 L HA 0.150 4.490 4.340 -0.000 0.000 0.268 45 L C 0.821 177.871 176.870 0.300 0.000 1.223 45 L CA 0.137 55.136 54.840 0.265 0.000 1.093 45 L CB -0.244 41.929 42.059 0.190 0.000 1.349 45 L HN 0.617 nan 8.230 nan 0.000 0.427 46 E N 1.512 121.919 120.200 0.343 0.000 2.343 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.269 46 E C -1.237 175.634 176.600 0.452 0.000 1.047 46 E CA -0.460 56.174 56.400 0.389 0.000 0.874 46 E CB 1.184 31.129 29.700 0.408 0.000 1.033 46 E HN 0.345 nan 8.360 nan 0.000 0.409 47 W N 5.622 127.085 121.300 0.272 0.000 2.318 47 W HA 0.317 4.977 4.660 -0.000 0.000 0.315 47 W C -0.074 176.589 176.519 0.241 0.000 1.033 47 W CA -0.454 57.019 57.345 0.213 0.000 1.275 47 W CB 0.420 29.990 29.460 0.183 0.000 1.250 47 W HN 0.581 nan 8.180 nan 0.000 0.421 48 I N 3.706 124.184 120.570 -0.153 0.000 2.201 48 I HA 0.155 4.325 4.170 -0.000 0.000 0.233 48 I C 1.481 177.396 176.117 -0.337 0.000 1.067 48 I CA 1.355 62.364 61.300 -0.484 0.000 1.354 48 I CB -0.573 36.924 38.000 -0.838 0.000 1.108 48 I HN 0.519 nan 8.210 nan 0.000 0.411 49 G N -0.549 107.788 108.800 -0.772 0.000 3.003 49 G HA2 0.582 4.542 3.960 -0.000 0.000 0.243 49 G HA3 0.582 4.542 3.960 -0.000 0.000 0.243 49 G C -1.531 172.739 174.900 -1.051 0.000 1.176 49 G CA -0.103 44.498 45.100 -0.832 0.000 0.812 49 G HN 0.387 nan 8.290 nan 0.000 0.584 50 Q N -1.360 118.246 119.800 -0.323 0.000 2.795 50 Q HA 0.470 4.810 4.340 -0.000 0.000 0.225 50 Q C -1.770 174.471 176.000 0.402 0.000 0.967 50 Q CA -0.758 55.077 55.803 0.054 0.000 1.105 50 Q CB 0.976 29.769 28.738 0.091 0.000 1.759 50 Q HN 1.166 nan 8.270 nan 0.000 0.514 51 I N 1.917 122.727 120.570 0.400 0.000 3.971 51 I HA 0.821 4.991 4.170 -0.000 0.000 0.253 51 I C -2.541 173.508 176.117 -0.114 0.000 1.103 51 I CA -1.996 59.430 61.300 0.210 0.000 1.343 51 I CB 2.291 40.350 38.000 0.098 0.000 1.364 51 I HN 0.611 nan 8.210 nan 0.000 0.444 52 P HA 0.268 nan 4.420 nan 0.000 0.333 52 P C 1.292 178.377 177.300 -0.359 0.000 1.030 52 P CA 1.208 63.997 63.100 -0.518 0.000 1.400 52 P CB 0.463 31.606 31.700 -0.929 0.000 1.145 53 G N 1.862 110.421 108.800 -0.402 0.000 2.596 53 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.223 53 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.223 53 G C 0.926 175.704 174.900 -0.203 0.000 1.120 53 G CA 2.146 47.072 45.100 -0.289 0.000 0.752 53 G HN 0.451 nan 8.290 nan 0.000 0.596 54 D N -4.088 116.184 120.400 -0.213 0.000 2.411 54 D HA 0.165 4.805 4.640 -0.000 0.000 0.374 54 D C 1.349 177.579 176.300 -0.118 0.000 1.187 54 D CA 1.000 54.921 54.000 -0.133 0.000 0.928 54 D CB -0.558 40.182 40.800 -0.100 0.000 1.402 54 D HN 1.066 nan 8.370 nan 0.000 0.478 55 G N 1.245 109.943 108.800 -0.171 0.000 2.159 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 55 G C -0.293 174.546 174.900 -0.103 0.000 0.986 55 G CA 0.084 45.112 45.100 -0.120 0.000 0.651 55 G HN 0.487 nan 8.290 nan 0.000 0.523 56 D N 1.086 121.387 120.400 -0.165 0.000 2.488 56 D HA 0.472 5.112 4.640 -0.000 0.000 0.238 56 D C 0.746 177.026 176.300 -0.033 0.000 1.138 56 D CA 1.325 55.281 54.000 -0.072 0.000 0.873 56 D CB 0.360 41.108 40.800 -0.088 0.000 1.183 56 D HN 0.824 nan 8.370 nan 0.000 0.458 57 N N 0.013 118.884 118.700 0.286 0.000 3.339 57 N HA 0.480 5.220 4.740 -0.000 0.000 0.275 57 N C -1.850 173.937 175.510 0.462 0.000 1.514 57 N CA -0.902 52.472 53.050 0.540 0.000 0.879 57 N CB 1.125 39.836 38.487 0.373 0.000 1.557 57 N HN 0.192 nan 8.380 nan 0.000 0.524 58 K N -1.101 119.598 120.400 0.499 0.000 2.568 58 K HA 0.396 4.716 4.320 -0.000 0.000 0.273 58 K C -1.760 175.225 176.600 0.642 0.000 0.951 58 K CA -0.629 55.923 56.287 0.443 0.000 0.854 58 K CB 1.700 34.450 32.500 0.416 0.000 1.424 58 K HN 0.502 nan 8.250 nan 0.000 0.427 59 Y N 0.144 120.605 120.300 0.267 0.000 2.545 59 Y HA 0.317 4.867 4.550 0.000 0.000 0.348 59 Y C 0.082 176.251 175.900 0.448 0.000 1.002 59 Y CA -1.916 56.344 58.100 0.267 0.000 1.039 59 Y CB 1.484 40.054 38.460 0.182 0.000 1.271 59 Y HN 0.651 nan 8.280 nan 0.000 0.467 60 N N -0.037 119.108 118.700 0.742 0.000 2.488 60 N HA 0.226 4.966 4.740 -0.000 0.000 0.274 60 N C 1.178 176.902 175.510 0.357 0.000 1.111 60 N CA 0.401 53.806 53.050 0.592 0.000 0.974 60 N CB 1.345 40.272 38.487 0.733 0.000 1.089 60 N HN 0.846 nan 8.380 nan 0.000 0.465 61 G N 2.738 111.657 108.800 0.198 0.000 2.601 61 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.214 61 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.214 61 G C 1.352 176.231 174.900 -0.035 0.000 1.132 61 G CA 1.260 46.413 45.100 0.088 0.000 0.761 61 G HN 0.731 nan 8.290 nan 0.000 0.550 62 K N 0.457 120.730 120.400 -0.213 0.000 2.044 62 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 62 K C 1.376 177.673 176.600 -0.503 0.000 1.049 62 K CA 0.906 56.877 56.287 -0.527 0.000 0.945 62 K CB -0.522 31.322 32.500 -1.093 0.000 0.724 62 K HN 0.217 nan 8.250 nan 0.000 0.440 63 F N 1.643 121.662 119.950 0.115 0.000 2.731 63 F HA 0.301 4.828 4.527 -0.000 0.000 0.304 63 F C 1.685 177.573 175.800 0.147 0.000 1.133 63 F CA -0.271 57.777 58.000 0.081 0.000 1.380 63 F CB -0.199 38.809 39.000 0.013 0.000 1.079 63 F HN -0.020 nan 8.300 nan 0.000 0.550 64 K N 1.317 121.868 120.400 0.251 0.000 2.044 64 K HA -0.233 4.087 4.320 -0.000 0.000 0.224 64 K C 2.250 179.007 176.600 0.261 0.000 1.056 64 K CA 2.030 58.472 56.287 0.258 0.000 0.962 64 K CB -1.045 31.523 32.500 0.114 0.000 0.730 64 K HN 0.419 nan 8.250 nan 0.000 0.453 65 G N 0.285 109.181 108.800 0.160 0.000 2.417 65 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 65 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 65 G C 1.709 176.675 174.900 0.110 0.000 1.187 65 G CA 0.941 46.111 45.100 0.118 0.000 0.804 65 G HN 0.298 nan 8.290 nan 0.000 0.534 66 K N 1.206 121.679 120.400 0.122 0.000 2.001 66 K HA -0.006 4.314 4.320 -0.000 0.000 0.223 66 K C 1.429 178.029 176.600 -0.000 0.000 1.055 66 K CA 1.307 57.652 56.287 0.096 0.000 0.965 66 K CB -0.832 31.799 32.500 0.217 0.000 0.730 66 K HN 0.313 nan 8.250 nan 0.000 0.449 67 A N -0.397 122.414 122.820 -0.014 0.000 2.331 67 A HA 0.409 4.729 4.320 -0.000 0.000 0.283 67 A C -0.705 176.709 177.584 -0.283 0.000 1.142 67 A CA -0.000 51.871 52.037 -0.277 0.000 0.812 67 A CB 0.718 19.439 19.000 -0.466 0.000 1.074 67 A HN 0.322 nan 8.150 nan 0.000 0.497 68 T N 3.885 118.226 114.554 -0.355 0.000 3.428 68 T HA 0.254 4.604 4.350 -0.000 0.000 0.301 68 T C -0.010 174.513 174.700 -0.296 0.000 1.323 68 T CA -0.318 61.651 62.100 -0.218 0.000 1.647 68 T CB -0.376 68.469 68.868 -0.039 0.000 0.871 68 T HN 0.555 nan 8.240 nan 0.000 0.627 69 L N 2.016 122.936 121.223 -0.504 0.000 2.536 69 L HA 0.264 4.604 4.340 -0.000 0.000 0.294 69 L C 0.744 177.550 176.870 -0.106 0.000 1.257 69 L CA 0.894 55.505 54.840 -0.382 0.000 0.850 69 L CB 0.541 42.386 42.059 -0.357 0.000 1.105 69 L HN 0.514 nan 8.230 nan 0.000 0.517 70 T N 1.820 116.365 114.554 -0.014 0.000 3.128 70 T HA 0.596 4.946 4.350 -0.000 0.000 0.363 70 T C -1.581 173.238 174.700 0.198 0.000 1.610 70 T CA -0.227 61.938 62.100 0.108 0.000 1.126 70 T CB 1.219 70.163 68.868 0.127 0.000 1.416 70 T HN 0.777 nan 8.240 nan 0.000 0.480 71 A N 2.855 125.774 122.820 0.164 0.000 2.371 71 A HA 0.735 5.055 4.320 -0.000 0.000 0.311 71 A C -1.216 176.507 177.584 0.232 0.000 1.068 71 A CA -0.594 51.565 52.037 0.202 0.000 0.744 71 A CB 1.682 20.707 19.000 0.041 0.000 1.239 71 A HN 0.747 nan 8.150 nan 0.000 0.435 72 D N 1.709 122.271 120.400 0.269 0.000 2.440 72 D HA 0.314 4.954 4.640 -0.000 0.000 0.239 72 D C 0.730 177.171 176.300 0.235 0.000 1.084 72 D CA -0.463 53.662 54.000 0.208 0.000 0.843 72 D CB 1.097 42.001 40.800 0.173 0.000 1.097 72 D HN 0.315 nan 8.370 nan 0.000 0.531 73 K N 1.533 122.088 120.400 0.258 0.000 2.442 73 K HA -0.050 4.270 4.320 -0.000 0.000 0.199 73 K C 0.934 177.596 176.600 0.104 0.000 1.044 73 K CA 0.636 57.072 56.287 0.248 0.000 0.941 73 K CB -0.132 32.435 32.500 0.113 0.000 0.759 73 K HN 0.296 nan 8.250 nan 0.000 0.472 74 S N 0.353 116.063 115.700 0.016 0.000 2.620 74 S HA -0.049 4.421 4.470 -0.000 0.000 0.234 74 S C 1.831 176.361 174.600 -0.116 0.000 1.064 74 S CA 0.395 58.573 58.200 -0.036 0.000 0.920 74 S CB -0.002 63.189 63.200 -0.015 0.000 0.826 74 S HN 0.392 nan 8.310 nan 0.000 0.557 75 S N 2.312 117.934 115.700 -0.130 0.000 2.607 75 S HA 0.021 4.491 4.470 -0.000 0.000 0.224 75 S C 0.757 175.125 174.600 -0.388 0.000 0.969 75 S CA 0.650 58.742 58.200 -0.180 0.000 0.927 75 S CB -1.425 61.721 63.200 -0.090 0.000 0.772 75 S HN 0.731 nan 8.310 nan 0.000 0.533 76 T N 0.172 114.367 114.554 -0.598 0.000 3.290 76 T HA -0.182 4.168 4.350 -0.000 0.000 0.422 76 T C -0.003 173.856 174.700 -1.402 0.000 0.771 76 T CA 0.845 62.007 62.100 -1.563 0.000 2.100 76 T CB -3.082 65.108 68.868 -1.130 0.000 1.676 76 T HN 0.832 nan 8.240 nan 0.000 0.613 77 T N -0.942 113.040 114.554 -0.954 0.000 2.892 77 T HA 0.763 5.113 4.350 -0.000 0.000 0.311 77 T C 0.388 174.737 174.700 -0.585 0.000 1.033 77 T CA -0.449 61.266 62.100 -0.642 0.000 0.991 77 T CB 1.626 70.135 68.868 -0.598 0.000 0.981 77 T HN 0.991 nan 8.240 nan 0.000 0.457 78 A N 2.996 125.719 122.820 -0.161 0.000 2.310 78 A HA 0.818 5.138 4.320 -0.000 0.000 0.260 78 A C -0.719 176.755 177.584 -0.184 0.000 1.112 78 A CA -0.134 51.949 52.037 0.077 0.000 0.804 78 A CB 0.111 19.356 19.000 0.408 0.000 1.081 78 A HN 0.861 nan 8.150 nan 0.000 0.499 79 Y N -1.953 118.545 120.300 0.331 0.000 3.050 79 Y HA 0.707 5.257 4.550 -0.000 0.000 0.281 79 Y C -0.207 175.365 175.900 -0.547 0.000 1.866 79 Y CA -0.300 57.802 58.100 0.003 0.000 1.068 79 Y CB 0.821 39.241 38.460 -0.066 0.000 2.212 79 Y HN 0.986 nan 8.280 nan 0.000 0.410 80 M N 1.449 120.853 119.600 -0.325 0.000 2.979 80 M HA 0.118 4.598 4.480 -0.000 0.000 0.154 80 M C -2.642 173.362 176.300 -0.492 0.000 0.581 80 M CA -0.302 54.640 55.300 -0.595 0.000 0.989 80 M CB 1.032 32.906 32.600 -1.210 0.000 1.297 80 M HN 0.872 nan 8.290 nan 0.000 0.608 81 Q N 3.804 123.371 119.800 -0.389 0.000 2.626 81 Q HA 0.906 5.246 4.340 -0.000 0.000 0.300 81 Q C -2.188 173.660 176.000 -0.253 0.000 0.988 81 Q CA -0.886 54.744 55.803 -0.289 0.000 0.761 81 Q CB 2.793 31.411 28.738 -0.200 0.000 1.494 81 Q HN 0.920 nan 8.270 nan 0.000 0.439 82 L N 0.911 122.152 121.223 0.031 0.000 2.591 82 L HA 0.529 4.869 4.340 -0.000 0.000 0.257 82 L C -1.006 175.891 176.870 0.045 0.000 0.935 82 L CA -0.593 54.275 54.840 0.046 0.000 0.873 82 L CB 2.448 44.532 42.059 0.041 0.000 1.397 82 L HN 0.913 nan 8.230 nan 0.000 0.414 83 T N -1.478 113.111 114.554 0.059 0.000 2.868 83 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 83 T C 0.381 175.117 174.700 0.059 0.000 1.224 83 T CA -0.084 62.047 62.100 0.052 0.000 1.012 83 T CB 1.748 70.646 68.868 0.050 0.000 1.221 83 T HN 0.610 nan 8.240 nan 0.000 0.499 84 S N 1.998 117.725 115.700 0.045 0.000 3.054 84 S HA 0.084 4.554 4.470 -0.000 0.000 0.243 84 S C 0.739 175.368 174.600 0.047 0.000 1.013 84 S CA -0.120 58.102 58.200 0.038 0.000 1.119 84 S CB -0.440 62.775 63.200 0.025 0.000 0.838 84 S HN 0.700 nan 8.310 nan 0.000 0.505 85 E N 1.119 121.363 120.200 0.073 0.000 2.372 85 E HA 0.052 4.402 4.350 -0.000 0.000 0.201 85 E C 0.406 177.089 176.600 0.139 0.000 0.938 85 E CA 0.201 56.660 56.400 0.098 0.000 0.944 85 E CB -0.303 29.462 29.700 0.108 0.000 0.937 85 E HN 0.425 nan 8.360 nan 0.000 0.495 86 D N 1.359 121.852 120.400 0.154 0.000 2.363 86 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 86 D C 0.062 176.407 176.300 0.075 0.000 0.994 86 D CA 0.367 54.509 54.000 0.236 0.000 0.890 86 D CB 0.085 41.017 40.800 0.220 0.000 0.906 86 D HN -0.149 nan 8.370 nan 0.000 0.530 87 S N 0.684 116.396 115.700 0.021 0.000 3.072 87 S HA 0.536 5.006 4.470 -0.000 0.000 0.306 87 S C 0.210 174.750 174.600 -0.101 0.000 1.207 87 S CA -0.361 57.810 58.200 -0.047 0.000 1.008 87 S CB 0.333 63.524 63.200 -0.015 0.000 1.390 87 S HN 0.320 nan 8.310 nan 0.000 0.523 88 A N 2.732 125.398 122.820 -0.257 0.000 3.251 88 A HA 0.826 5.146 4.320 -0.000 0.000 0.303 88 A C -1.558 175.685 177.584 -0.568 0.000 1.144 88 A CA -0.538 51.310 52.037 -0.315 0.000 0.606 88 A CB 0.860 19.729 19.000 -0.218 0.000 1.494 88 A HN 0.462 nan 8.150 nan 0.000 0.653 89 V N 0.435 120.016 119.914 -0.554 0.000 2.623 89 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 89 V C -2.001 173.827 176.094 -0.443 0.000 1.054 89 V CA -0.518 61.416 62.300 -0.610 0.000 0.882 89 V CB 1.624 33.152 31.823 -0.492 0.000 1.002 89 V HN 0.673 nan 8.190 nan 0.000 0.424 90 Y N 5.856 126.063 120.300 -0.155 0.000 2.326 90 Y HA 0.690 5.240 4.550 0.000 0.000 0.337 90 Y C -0.262 175.622 175.900 -0.026 0.000 1.023 90 Y CA -1.451 56.658 58.100 0.015 0.000 1.143 90 Y CB 0.933 39.457 38.460 0.106 0.000 1.183 90 Y HN 0.452 nan 8.280 nan 0.000 0.485 91 F N 1.925 122.054 119.950 0.299 0.000 2.551 91 F HA 0.610 5.137 4.527 -0.000 0.000 0.316 91 F C -0.203 175.419 175.800 -0.297 0.000 1.089 91 F CA -1.313 56.750 58.000 0.106 0.000 0.915 91 F CB 1.417 40.642 39.000 0.375 0.000 1.186 91 F HN 0.535 nan 8.300 nan 0.000 0.456 92 C N 1.129 120.159 119.300 -0.451 0.000 2.435 92 C HA 1.020 5.480 4.460 -0.000 0.000 0.333 92 C C -0.335 174.201 174.990 -0.757 0.000 1.202 92 C CA -0.790 57.601 59.018 -1.046 0.000 1.830 92 C CB 0.508 27.365 27.740 -1.473 0.000 2.326 92 C HN 1.146 nan 8.230 nan 0.000 0.507 93 A N 2.462 124.806 122.820 -0.793 0.000 2.517 93 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 93 A C -0.677 176.641 177.584 -0.444 0.000 1.050 93 A CA -0.557 51.001 52.037 -0.799 0.000 0.694 93 A CB 0.974 18.985 19.000 -1.648 0.000 1.277 93 A HN 1.008 nan 8.150 nan 0.000 0.400 94 R N 1.378 121.704 120.500 -0.291 0.000 2.370 94 R HA 0.430 4.770 4.340 -0.000 0.000 0.309 94 R C -0.126 176.050 176.300 -0.205 0.000 1.059 94 R CA 0.326 56.302 56.100 -0.208 0.000 0.981 94 R CB 0.558 30.621 30.300 -0.394 0.000 0.972 94 R HN 0.698 nan 8.270 nan 0.000 0.437 95 S N 1.919 117.575 115.700 -0.074 0.000 2.578 95 S HA 0.539 5.009 4.470 -0.000 0.000 0.301 95 S C -0.492 174.044 174.600 -0.108 0.000 1.091 95 S CA 0.254 58.403 58.200 -0.085 0.000 1.032 95 S CB 1.528 64.713 63.200 -0.025 0.000 1.064 95 S HN 0.905 nan 8.310 nan 0.000 0.508 96 G N 3.514 112.096 108.800 -0.364 0.000 2.381 96 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.281 96 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.281 96 G C 0.135 174.682 174.900 -0.589 0.000 0.984 96 G CA 0.263 44.748 45.100 -1.026 0.000 1.339 96 G HN 0.782 nan 8.290 nan 0.000 0.485 97 N N 0.138 118.646 118.700 -0.320 0.000 2.299 97 N HA 0.154 4.894 4.740 -0.000 0.000 0.187 97 N C 1.202 176.759 175.510 0.078 0.000 1.099 97 N CA 0.530 53.550 53.050 -0.050 0.000 0.867 97 N CB -0.044 38.374 38.487 -0.115 0.000 0.974 97 N HN 0.771 nan 8.380 nan 0.000 0.477 98 Y N -0.970 119.379 120.300 0.081 0.000 2.768 98 Y HA -0.214 4.336 4.550 -0.000 0.000 0.480 98 Y C -1.348 174.571 175.900 0.033 0.000 1.271 98 Y CA 1.688 59.822 58.100 0.057 0.000 2.593 98 Y CB -2.516 35.984 38.460 0.067 0.000 0.968 98 Y HN 0.171 nan 8.280 nan 0.000 0.531 99 P HA -0.054 nan 4.420 nan 0.000 0.240 99 P C -0.011 177.337 177.300 0.080 0.000 1.186 99 P CA 1.192 64.358 63.100 0.109 0.000 0.755 99 P CB -0.649 31.095 31.700 0.074 0.000 0.870 100 M N 1.297 120.884 119.600 -0.023 0.000 2.802 100 M HA -0.026 4.454 4.480 -0.000 0.000 0.335 100 M C 1.422 177.695 176.300 -0.045 0.000 1.744 100 M CA 0.503 55.733 55.300 -0.116 0.000 1.363 100 M CB -0.861 31.590 32.600 -0.249 0.000 1.965 100 M HN 0.023 nan 8.290 nan 0.000 0.460 101 D N 3.042 123.400 120.400 -0.070 0.000 2.092 101 D HA -0.200 4.440 4.640 -0.000 0.000 0.203 101 D C 0.406 176.719 176.300 0.022 0.000 0.978 101 D CA 0.917 54.910 54.000 -0.013 0.000 0.861 101 D CB -0.463 40.297 40.800 -0.068 0.000 1.005 101 D HN 0.524 nan 8.370 nan 0.000 0.450 102 Y N 0.257 120.461 120.300 -0.161 0.000 2.526 102 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 102 Y C -0.707 175.125 175.900 -0.113 0.000 1.156 102 Y CA -0.109 57.906 58.100 -0.141 0.000 1.419 102 Y CB 0.338 38.610 38.460 -0.314 0.000 1.250 102 Y HN 0.050 nan 8.280 nan 0.000 0.540 103 W N 3.822 124.462 121.300 -1.100 0.000 2.844 103 W HA 0.601 5.261 4.660 0.000 0.000 0.340 103 W C -0.129 176.039 176.519 -0.586 0.000 1.093 103 W CA -0.762 56.208 57.345 -0.625 0.000 1.212 103 W CB 1.910 31.083 29.460 -0.480 0.000 1.422 103 W HN 0.805 nan 8.180 nan 0.000 0.515 104 G N 1.513 110.363 108.800 0.083 0.000 2.437 104 G HA2 0.278 4.238 3.960 -0.000 0.000 0.319 104 G HA3 0.278 4.238 3.960 -0.000 0.000 0.319 104 G C 0.536 175.609 174.900 0.289 0.000 1.158 104 G CA -0.400 44.804 45.100 0.174 0.000 0.899 104 G HN 0.518 nan 8.290 nan 0.000 0.502 105 Q N 0.478 120.417 119.800 0.231 0.000 2.016 105 Q HA 0.261 4.601 4.340 -0.000 0.000 0.200 105 Q C 0.877 177.069 176.000 0.319 0.000 0.978 105 Q CA 1.536 57.485 55.803 0.243 0.000 0.833 105 Q CB -0.382 28.440 28.738 0.141 0.000 0.895 105 Q HN 1.691 nan 8.270 nan 0.000 0.427 106 G N -0.739 108.179 108.800 0.196 0.000 2.355 106 G HA2 0.091 4.051 3.960 -0.000 0.000 0.619 106 G HA3 0.091 4.051 3.960 -0.000 0.000 0.619 106 G C -1.226 173.691 174.900 0.029 0.000 1.337 106 G CA -0.340 44.788 45.100 0.046 0.000 0.993 106 G HN 0.289 nan 8.290 nan 0.000 0.599 107 T N -0.088 114.471 114.554 0.009 0.000 2.916 107 T HA 0.644 4.994 4.350 -0.000 0.000 0.298 107 T C -0.066 174.610 174.700 -0.041 0.000 1.031 107 T CA 0.117 62.242 62.100 0.042 0.000 0.993 107 T CB 1.693 70.653 68.868 0.153 0.000 1.045 107 T HN 1.325 nan 8.240 nan 0.000 0.454 108 S N 2.496 118.167 115.700 -0.049 0.000 2.430 108 S HA 0.536 5.006 4.470 -0.000 0.000 0.289 108 S C -0.366 174.190 174.600 -0.074 0.000 1.143 108 S CA -0.564 57.575 58.200 -0.101 0.000 1.067 108 S CB -0.229 62.928 63.200 -0.072 0.000 0.964 108 S HN 0.504 nan 8.310 nan 0.000 0.485 109 V N 5.267 125.093 119.914 -0.146 0.000 2.409 109 V HA 0.599 4.719 4.120 -0.000 0.000 0.291 109 V C 0.034 176.080 176.094 -0.081 0.000 1.020 109 V CA -0.836 61.428 62.300 -0.060 0.000 0.848 109 V CB 1.321 33.187 31.823 0.071 0.000 0.990 109 V HN 0.957 nan 8.190 nan 0.000 0.430 110 T N 1.404 115.940 114.554 -0.029 0.000 2.840 110 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 110 T C -0.725 173.977 174.700 0.004 0.000 0.991 110 T CA -0.695 61.393 62.100 -0.020 0.000 0.964 110 T CB 1.539 70.393 68.868 -0.023 0.000 0.954 110 T HN 0.295 nan 8.240 nan 0.000 0.438 111 V N 2.845 122.766 119.914 0.011 0.000 2.398 111 V HA 0.873 4.993 4.120 -0.000 0.000 0.286 111 V C 0.182 176.284 176.094 0.013 0.000 1.026 111 V CA -0.259 62.053 62.300 0.019 0.000 0.868 111 V CB 1.121 32.964 31.823 0.032 0.000 0.982 111 V HN 1.177 nan 8.190 nan 0.000 0.443 112 S N 2.535 118.242 115.700 0.011 0.000 2.686 112 S HA 0.357 4.827 4.470 -0.000 0.000 0.273 112 S C -0.164 174.440 174.600 0.007 0.000 1.060 112 S CA -0.426 57.779 58.200 0.008 0.000 0.845 112 S CB 1.398 64.601 63.200 0.005 0.000 1.086 112 S HN 0.819 nan 8.310 nan 0.000 0.461 113 S N 0.000 115.704 115.700 0.006 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.203 58.200 0.005 0.000 1.107 113 S CB 0.000 63.203 63.200 0.004 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517