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 1pju_1_A DATA FIRST_RESID 2 DATA SEQUENCE AcTREcGNLG FGIcPRSEGS PLNPIcINcc SGYKGcNYYN SFGKFIcEGE DATA SEQUENCE SDPKRPNAcT FNcDPNIAYS RcPRSQGKSL IYPTGcTTcc TGYKGcYYFG DATA SEQUENCE KDGKFVcEGE SDEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.024 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 c N 1.596 120.178 118.600 -0.029 0.000 2.529 3 c HA 0.911 5.481 4.570 0.001 0.000 0.329 3 c C 1.278 175.344 174.090 -0.040 0.000 1.194 3 c CA 0.149 56.453 56.329 -0.041 0.000 1.779 3 c CB 1.748 44.225 42.510 -0.055 0.000 2.322 3 c HN 1.050 nan 8.230 nan 0.000 0.500 4 T N -0.225 114.302 114.554 -0.045 0.000 2.766 4 T HA 0.190 4.541 4.350 0.001 0.000 0.295 4 T C 0.863 175.537 174.700 -0.043 0.000 1.024 4 T CA -0.274 61.801 62.100 -0.040 0.000 1.018 4 T CB 0.417 69.260 68.868 -0.042 0.000 1.002 4 T HN 0.729 nan 8.240 nan 0.000 0.532 5 R N -0.180 120.297 120.500 -0.037 0.000 2.323 5 R HA 0.120 4.461 4.340 0.001 0.000 0.198 5 R C 0.851 177.127 176.300 -0.041 0.000 0.988 5 R CA 0.021 56.100 56.100 -0.036 0.000 1.041 5 R CB -0.205 30.078 30.300 -0.028 0.000 0.926 5 R HN 0.754 nan 8.270 nan 0.000 0.476 6 E N 1.328 121.500 120.200 -0.046 0.000 2.452 6 E HA -0.086 4.265 4.350 0.001 0.000 0.261 6 E C -0.805 175.761 176.600 -0.057 0.000 0.987 6 E CA -0.173 56.198 56.400 -0.049 0.000 0.926 6 E CB 0.645 30.314 29.700 -0.052 0.000 0.934 6 E HN 0.122 nan 8.360 nan 0.000 0.452 7 c N 5.654 124.224 118.600 -0.050 0.000 2.464 7 c HA 0.564 5.134 4.570 0.001 0.000 0.370 7 c C 0.842 174.896 174.090 -0.059 0.000 1.267 7 c CA -0.087 56.210 56.329 -0.053 0.000 1.781 7 c CB -1.427 41.058 42.510 -0.040 0.000 2.431 7 c HN 0.766 nan 8.230 nan 0.000 0.556 8 G N 4.285 113.038 108.800 -0.078 0.000 2.606 8 G HA2 0.225 4.185 3.960 0.001 0.000 0.252 8 G HA3 0.225 4.185 3.960 0.001 0.000 0.252 8 G C 0.243 175.107 174.900 -0.060 0.000 1.206 8 G CA -0.132 44.917 45.100 -0.085 0.000 0.861 8 G HN 0.818 nan 8.290 nan 0.000 0.561 9 N N -0.442 118.230 118.700 -0.048 0.000 2.517 9 N HA 0.186 4.926 4.740 0.001 0.000 0.285 9 N C 0.099 175.611 175.510 0.004 0.000 1.528 9 N CA -0.326 52.714 53.050 -0.017 0.000 0.892 9 N CB -0.096 38.384 38.487 -0.011 0.000 1.356 9 N HN 0.357 nan 8.380 nan 0.000 0.495 10 L N -1.236 119.985 121.223 -0.003 0.000 2.475 10 L HA 0.424 4.765 4.340 0.001 0.000 0.253 10 L C 1.784 178.730 176.870 0.126 0.000 1.198 10 L CA -0.097 54.765 54.840 0.037 0.000 0.814 10 L CB 0.662 42.730 42.059 0.013 0.000 1.134 10 L HN 0.203 nan 8.230 nan 0.000 0.478 11 G N 0.406 109.319 108.800 0.188 0.000 2.564 11 G HA2 0.165 4.125 3.960 0.001 0.000 0.212 11 G HA3 0.165 4.125 3.960 0.001 0.000 0.212 11 G C -0.190 175.058 174.900 0.580 0.000 1.199 11 G CA 0.326 45.644 45.100 0.364 0.000 0.832 11 G HN 0.559 nan 8.290 nan 0.000 0.565 12 F N -2.085 118.095 119.950 0.382 0.000 2.693 12 F HA 0.739 5.267 4.527 0.001 0.000 0.309 12 F C -0.366 175.630 175.800 0.327 0.000 1.129 12 F CA -1.324 56.903 58.000 0.378 0.000 0.948 12 F CB 1.087 40.247 39.000 0.266 0.000 1.315 12 F HN 0.282 nan 8.300 nan 0.000 0.447 13 G N 1.419 110.403 108.800 0.306 0.000 2.452 13 G HA2 0.690 4.650 3.960 0.001 0.000 0.324 13 G HA3 0.690 4.650 3.960 0.001 0.000 0.324 13 G C -1.469 173.527 174.900 0.160 0.000 1.214 13 G CA -1.134 43.904 45.100 -0.104 0.000 0.947 13 G HN 1.022 nan 8.290 nan 0.000 0.478 14 I N -1.510 119.158 120.570 0.164 0.000 2.509 14 I HA 0.645 4.816 4.170 0.001 0.000 0.293 14 I C -0.814 175.368 176.117 0.109 0.000 1.020 14 I CA -0.967 60.453 61.300 0.200 0.000 1.088 14 I CB 2.130 40.311 38.000 0.301 0.000 1.267 14 I HN 0.286 nan 8.210 nan 0.000 0.430 15 c N 5.257 123.890 118.600 0.055 0.000 2.356 15 c HA 0.487 5.058 4.570 0.001 0.000 0.324 15 c C -2.564 171.495 174.090 -0.052 0.000 1.167 15 c CA -1.427 54.917 56.329 0.026 0.000 1.420 15 c CB 0.733 43.277 42.510 0.057 0.000 2.036 15 c HN 0.536 nan 8.230 nan 0.000 0.435 16 P HA 0.259 nan 4.420 nan 0.000 0.270 16 P C -0.209 177.117 177.300 0.044 0.000 1.242 16 P CA 0.521 63.511 63.100 -0.183 0.000 0.768 16 P CB 0.421 31.960 31.700 -0.268 0.000 0.820 17 R N 1.714 122.286 120.500 0.121 0.000 2.668 17 R HA 0.353 4.693 4.340 0.001 0.000 0.272 17 R C -0.441 175.924 176.300 0.108 0.000 1.019 17 R CA -0.854 55.303 56.100 0.095 0.000 0.894 17 R CB 1.348 31.695 30.300 0.079 0.000 1.228 17 R HN 0.258 nan 8.270 nan 0.000 0.460 18 S N 1.744 117.489 115.700 0.075 0.000 2.546 18 S HA 0.074 4.545 4.470 0.001 0.000 0.290 18 S C -0.084 174.570 174.600 0.090 0.000 1.290 18 S CA 0.293 58.537 58.200 0.073 0.000 1.069 18 S CB 0.314 63.549 63.200 0.058 0.000 0.846 18 S HN 0.293 nan 8.310 nan 0.000 0.495 19 E N 0.541 120.811 120.200 0.118 0.000 2.340 19 E HA 0.582 4.933 4.350 0.001 0.000 0.273 19 E C 0.211 176.904 176.600 0.154 0.000 0.891 19 E CA -0.554 55.921 56.400 0.126 0.000 0.757 19 E CB 2.116 31.905 29.700 0.150 0.000 1.231 19 E HN 0.855 nan 8.360 nan 0.000 0.439 20 G N 1.335 110.206 108.800 0.118 0.000 2.828 20 G HA2 -0.102 3.859 3.960 0.001 0.000 0.463 20 G HA3 -0.102 3.859 3.960 0.001 0.000 0.463 20 G C -0.468 174.494 174.900 0.103 0.000 1.394 20 G CA -0.242 44.934 45.100 0.127 0.000 0.862 20 G HN 0.891 nan 8.290 nan 0.000 0.540 21 S N -1.093 114.659 115.700 0.087 0.000 2.625 21 S HA 0.820 5.291 4.470 0.001 0.000 0.271 21 S C -1.845 172.794 174.600 0.065 0.000 1.161 21 S CA -0.310 57.870 58.200 -0.034 0.000 0.820 21 S CB 2.240 65.399 63.200 -0.068 0.000 1.137 21 S HN 0.516 nan 8.310 nan 0.000 0.470 22 P HA -0.127 nan 4.420 nan 0.000 0.215 22 P C 1.445 178.798 177.300 0.088 0.000 1.163 22 P CA 1.550 64.720 63.100 0.116 0.000 0.894 22 P CB -0.388 31.346 31.700 0.057 0.000 0.791 23 L N -2.979 118.268 121.223 0.040 0.000 2.395 23 L HA 0.107 4.448 4.340 0.001 0.000 0.218 23 L C 1.140 178.032 176.870 0.036 0.000 1.130 23 L CA 1.395 56.256 54.840 0.035 0.000 0.826 23 L CB -1.368 40.700 42.059 0.016 0.000 0.941 23 L HN -0.033 nan 8.230 nan 0.000 0.451 24 N N 1.466 120.191 118.700 0.042 0.000 2.790 24 N HA 0.239 4.980 4.740 0.001 0.000 0.256 24 N C -2.760 172.790 175.510 0.068 0.000 1.409 24 N CA -1.433 51.643 53.050 0.044 0.000 0.799 24 N CB 1.299 39.803 38.487 0.028 0.000 1.170 24 N HN -0.020 nan 8.380 nan 0.000 0.507 25 P HA 0.071 nan 4.420 nan 0.000 0.271 25 P C -0.041 177.310 177.300 0.085 0.000 1.216 25 P CA -0.322 62.840 63.100 0.103 0.000 0.771 25 P CB 1.213 32.967 31.700 0.090 0.000 0.864 26 I N 4.026 124.661 120.570 0.108 0.000 2.575 26 I HA 0.077 4.248 4.170 0.001 0.000 0.285 26 I C -0.111 176.043 176.117 0.061 0.000 1.085 26 I CA -0.583 60.769 61.300 0.086 0.000 1.403 26 I CB 0.587 38.659 38.000 0.120 0.000 1.409 26 I HN 0.411 nan 8.210 nan 0.000 0.557 27 c N 8.686 127.303 118.600 0.028 0.000 2.256 27 c HA 0.699 5.270 4.570 0.001 0.000 0.333 27 c C -0.178 173.904 174.090 -0.013 0.000 1.183 27 c CA -0.376 55.955 56.329 0.003 0.000 1.692 27 c CB -1.924 40.577 42.510 -0.015 0.000 2.274 27 c HN 0.765 nan 8.230 nan 0.000 0.509 28 I N 5.370 125.922 120.570 -0.030 0.000 3.149 28 I HA 0.549 4.720 4.170 0.001 0.000 0.310 28 I C -1.569 174.460 176.117 -0.148 0.000 1.343 28 I CA -0.424 60.824 61.300 -0.086 0.000 0.955 28 I CB 2.385 40.341 38.000 -0.073 0.000 1.309 28 I HN 0.830 nan 8.210 nan 0.000 0.478 29 N N 1.505 120.069 118.700 -0.227 0.000 2.571 29 N HA 0.360 5.101 4.740 0.001 0.000 0.273 29 N C -0.202 175.072 175.510 -0.394 0.000 1.340 29 N CA -0.763 52.135 53.050 -0.253 0.000 0.789 29 N CB 1.347 39.737 38.487 -0.161 0.000 1.514 29 N HN 0.542 nan 8.380 nan 0.000 0.499 30 c N -1.187 117.203 118.600 -0.350 0.000 2.425 30 c HA -0.117 4.454 4.570 0.001 0.000 0.277 30 c C 2.787 176.701 174.090 -0.293 0.000 1.280 30 c CA 0.558 56.665 56.329 -0.370 0.000 1.744 30 c CB -1.281 41.077 42.510 -0.254 0.000 1.989 30 c HN 0.900 nan 8.230 nan 0.000 0.491 31 c N 2.007 120.473 118.600 -0.223 0.000 2.413 31 c HA -0.112 4.459 4.570 0.001 0.000 0.276 31 c C 3.108 177.071 174.090 -0.212 0.000 1.236 31 c CA 2.186 58.409 56.329 -0.176 0.000 1.735 31 c CB -1.271 41.157 42.510 -0.136 0.000 2.031 31 c HN 0.743 nan 8.230 nan 0.000 0.474 32 S N 0.021 115.566 115.700 -0.258 0.000 2.503 32 S HA 0.258 4.728 4.470 0.001 0.000 0.217 32 S C 1.064 175.351 174.600 -0.521 0.000 0.999 32 S CA 0.559 58.576 58.200 -0.305 0.000 0.914 32 S CB -0.602 62.475 63.200 -0.205 0.000 0.782 32 S HN 0.837 nan 8.310 nan 0.000 0.520 33 G N 0.519 108.990 108.800 -0.548 0.000 2.594 33 G HA2 0.405 4.365 3.960 0.001 0.000 0.243 33 G HA3 0.405 4.365 3.960 0.001 0.000 0.243 33 G C -0.955 173.733 174.900 -0.355 0.000 1.229 33 G CA -0.400 44.342 45.100 -0.597 0.000 0.843 33 G HN 0.351 nan 8.290 nan 0.000 0.578 34 Y N 0.025 120.438 120.300 0.189 0.000 2.352 34 Y HA 0.330 4.880 4.550 0.001 0.000 0.326 34 Y C 1.114 177.092 175.900 0.131 0.000 1.166 34 Y CA -0.604 57.568 58.100 0.121 0.000 1.182 34 Y CB 1.310 39.837 38.460 0.112 0.000 1.216 34 Y HN 0.376 nan 8.280 nan 0.000 0.474 35 K N 0.944 121.480 120.400 0.227 0.000 2.485 35 K HA 0.245 4.566 4.320 0.001 0.000 0.277 35 K C 0.977 177.667 176.600 0.150 0.000 0.990 35 K CA 1.090 57.464 56.287 0.145 0.000 0.994 35 K CB 0.017 32.564 32.500 0.079 0.000 0.906 35 K HN 1.009 nan 8.250 nan 0.000 0.488 36 G N 1.302 110.179 108.800 0.127 0.000 2.199 36 G HA2 -0.275 3.685 3.960 0.001 0.000 0.254 36 G HA3 -0.275 3.685 3.960 0.001 0.000 0.254 36 G C 0.029 174.998 174.900 0.116 0.000 0.982 36 G CA -0.037 45.128 45.100 0.107 0.000 0.632 36 G HN 0.614 nan 8.290 nan 0.000 0.529 37 c N 1.026 119.719 118.600 0.155 0.000 2.411 37 c HA 0.775 5.346 4.570 0.001 0.000 0.330 37 c C 0.117 174.224 174.090 0.029 0.000 1.224 37 c CA -1.120 55.250 56.329 0.068 0.000 1.770 37 c CB 1.228 43.784 42.510 0.076 0.000 2.297 37 c HN 0.469 nan 8.230 nan 0.000 0.507 38 N N 0.943 119.595 118.700 -0.081 0.000 2.405 38 N HA 0.545 5.286 4.740 0.001 0.000 0.299 38 N C -1.356 173.858 175.510 -0.493 0.000 1.075 38 N CA -0.318 52.691 53.050 -0.068 0.000 0.884 38 N CB 0.885 39.459 38.487 0.145 0.000 1.194 38 N HN 0.568 nan 8.380 nan 0.000 0.491 39 Y N 1.199 121.261 120.300 -0.397 0.000 2.377 39 Y HA 0.476 5.027 4.550 0.001 0.000 0.339 39 Y C -0.601 174.856 175.900 -0.738 0.000 1.011 39 Y CA -0.518 57.339 58.100 -0.405 0.000 1.093 39 Y CB 1.108 39.397 38.460 -0.285 0.000 1.201 39 Y HN 0.404 nan 8.280 nan 0.000 0.455 40 Y N 1.064 121.142 120.300 -0.370 0.000 2.553 40 Y HA 0.316 4.867 4.550 0.001 0.000 0.347 40 Y C -0.089 175.599 175.900 -0.354 0.000 1.019 40 Y CA -1.632 56.188 58.100 -0.466 0.000 1.032 40 Y CB 1.368 39.301 38.460 -0.879 0.000 1.284 40 Y HN 0.684 nan 8.280 nan 0.000 0.466 41 N N -0.872 117.835 118.700 0.012 0.000 2.327 41 N HA 0.067 4.808 4.740 0.001 0.000 0.257 41 N C 0.896 176.538 175.510 0.220 0.000 1.281 41 N CA 0.116 53.223 53.050 0.095 0.000 0.942 41 N CB 0.381 38.938 38.487 0.116 0.000 1.199 41 N HN 0.601 nan 8.380 nan 0.000 0.532 42 S N -1.751 114.097 115.700 0.246 0.000 2.447 42 S HA -0.114 4.357 4.470 0.001 0.000 0.233 42 S C 1.134 175.943 174.600 0.349 0.000 1.006 42 S CA 0.300 58.677 58.200 0.295 0.000 0.957 42 S CB -0.668 62.650 63.200 0.196 0.000 0.773 42 S HN 0.544 nan 8.310 nan 0.000 0.507 43 F N 2.514 122.552 119.950 0.147 0.000 2.765 43 F HA 0.434 4.962 4.527 0.001 0.000 0.302 43 F C 1.625 177.518 175.800 0.156 0.000 1.111 43 F CA -0.674 57.398 58.000 0.120 0.000 1.359 43 F CB -0.306 38.745 39.000 0.085 0.000 1.097 43 F HN 0.379 nan 8.300 nan 0.000 0.577 44 G N 1.657 110.585 108.800 0.213 0.000 2.143 44 G HA2 -0.343 3.617 3.960 0.001 0.000 0.249 44 G HA3 -0.343 3.617 3.960 0.001 0.000 0.249 44 G C 0.475 175.473 174.900 0.162 0.000 0.981 44 G CA 0.261 45.463 45.100 0.170 0.000 0.665 44 G HN 0.556 nan 8.290 nan 0.000 0.528 45 K N 0.234 120.725 120.400 0.151 0.000 2.322 45 K HA 0.498 4.819 4.320 0.001 0.000 0.283 45 K C 0.391 177.132 176.600 0.234 0.000 1.042 45 K CA -0.924 55.470 56.287 0.177 0.000 0.958 45 K CB 0.139 32.725 32.500 0.143 0.000 0.984 45 K HN 0.233 nan 8.250 nan 0.000 0.473 46 F N 6.478 126.478 119.950 0.084 0.000 2.578 46 F HA 0.022 4.549 4.527 0.001 0.000 0.381 46 F C 0.463 176.149 175.800 -0.189 0.000 1.069 46 F CA -0.066 57.797 58.000 -0.229 0.000 1.231 46 F CB 0.381 39.282 39.000 -0.164 0.000 1.086 46 F HN 0.538 nan 8.300 nan 0.000 0.564 47 I N 5.067 125.032 120.570 -1.009 0.000 2.899 47 I HA 0.073 4.244 4.170 0.001 0.000 0.257 47 I C 0.592 176.105 176.117 -1.005 0.000 1.115 47 I CA 0.929 61.786 61.300 -0.738 0.000 1.451 47 I CB -0.682 37.076 38.000 -0.404 0.000 1.251 47 I HN 0.739 nan 8.210 nan 0.000 0.456 48 c N -0.703 117.138 118.600 -1.264 0.000 3.303 48 c HA 0.500 5.070 4.570 0.001 0.000 0.340 48 c C -0.245 173.657 174.090 -0.313 0.000 1.274 48 c CA -1.097 54.790 56.329 -0.736 0.000 1.234 48 c CB 1.515 43.825 42.510 -0.332 0.000 1.532 48 c HN 0.438 nan 8.230 nan 0.000 0.483 49 E N 1.030 121.287 120.200 0.095 0.000 2.331 49 E HA 0.492 4.842 4.350 0.001 0.000 0.272 49 E C 0.807 177.489 176.600 0.136 0.000 1.036 49 E CA 0.085 56.611 56.400 0.211 0.000 0.864 49 E CB 1.267 31.094 29.700 0.211 0.000 1.035 49 E HN 1.170 nan 8.360 nan 0.000 0.408 50 G N 2.905 111.858 108.800 0.256 0.000 2.391 50 G HA2 -0.105 3.856 3.960 0.001 0.000 0.234 50 G HA3 -0.105 3.856 3.960 0.001 0.000 0.234 50 G C 0.125 175.040 174.900 0.026 0.000 1.284 50 G CA -0.138 45.016 45.100 0.089 0.000 0.873 50 G HN 0.765 nan 8.290 nan 0.000 0.549 51 E N 0.113 120.275 120.200 -0.062 0.000 2.452 51 E HA 0.071 4.422 4.350 0.001 0.000 0.197 51 E C 0.979 177.562 176.600 -0.030 0.000 1.022 51 E CA -0.022 56.353 56.400 -0.042 0.000 0.890 51 E CB 0.555 30.212 29.700 -0.072 0.000 0.918 51 E HN 0.318 nan 8.360 nan 0.000 0.496 52 S N 1.180 116.856 115.700 -0.040 0.000 2.480 52 S HA 0.076 4.547 4.470 0.001 0.000 0.286 52 S C -0.788 173.870 174.600 0.096 0.000 1.180 52 S CA -0.781 57.411 58.200 -0.014 0.000 1.075 52 S CB 0.840 63.964 63.200 -0.127 0.000 0.996 52 S HN 0.022 nan 8.310 nan 0.000 0.487 53 D N 5.169 125.599 120.400 0.051 0.000 2.316 53 D HA 0.283 4.924 4.640 0.001 0.000 0.245 53 D C -1.443 174.850 176.300 -0.011 0.000 1.171 53 D CA -2.130 51.866 54.000 -0.006 0.000 0.856 53 D CB 1.601 42.368 40.800 -0.055 0.000 1.090 53 D HN 0.269 nan 8.370 nan 0.000 0.476 54 P HA -0.080 nan 4.420 nan 0.000 0.230 54 P C 0.611 177.773 177.300 -0.230 0.000 1.158 54 P CA 0.738 63.717 63.100 -0.201 0.000 0.769 54 P CB 0.396 31.647 31.700 -0.747 0.000 0.807 55 K N 0.175 120.295 120.400 -0.467 0.000 2.305 55 K HA 0.043 4.364 4.320 0.001 0.000 0.199 55 K C 0.996 177.501 176.600 -0.158 0.000 1.047 55 K CA 0.489 56.362 56.287 -0.690 0.000 0.976 55 K CB 0.179 32.079 32.500 -1.000 0.000 0.765 55 K HN 0.263 nan 8.250 nan 0.000 0.474 56 R N 0.707 121.229 120.500 0.036 0.000 2.837 56 R HA 0.248 4.589 4.340 0.001 0.000 0.245 56 R C -3.167 173.208 176.300 0.124 0.000 1.712 56 R CA -1.410 54.778 56.100 0.147 0.000 1.539 56 R CB 0.149 30.484 30.300 0.059 0.000 1.490 56 R HN -0.170 nan 8.270 nan 0.000 0.667 57 P HA 0.001 nan 4.420 nan 0.000 0.267 57 P C -0.501 176.820 177.300 0.035 0.000 1.200 57 P CA -0.138 63.021 63.100 0.099 0.000 0.772 57 P CB 0.586 32.347 31.700 0.100 0.000 0.855 58 N N 0.210 118.905 118.700 -0.009 0.000 2.381 58 N HA 0.158 4.899 4.740 0.001 0.000 0.241 58 N C 0.140 175.622 175.510 -0.047 0.000 1.279 58 N CA -0.005 53.025 53.050 -0.033 0.000 0.896 58 N CB 0.032 38.483 38.487 -0.060 0.000 1.118 58 N HN 0.426 nan 8.380 nan 0.000 0.438 59 A N 1.162 123.951 122.820 -0.052 0.000 2.395 59 A HA 0.396 4.716 4.320 0.001 0.000 0.286 59 A C -0.133 177.394 177.584 -0.095 0.000 1.193 59 A CA -0.262 51.730 52.037 -0.075 0.000 0.852 59 A CB -0.539 18.422 19.000 -0.065 0.000 1.118 59 A HN 0.637 nan 8.150 nan 0.000 0.524 60 c N 1.032 119.560 118.600 -0.121 0.000 3.080 60 c HA 0.802 5.373 4.570 0.001 0.000 0.307 60 c C 0.904 174.889 174.090 -0.175 0.000 1.311 60 c CA -0.183 56.071 56.329 -0.126 0.000 1.533 60 c CB 1.638 44.081 42.510 -0.111 0.000 1.970 60 c HN 0.981 nan 8.230 nan 0.000 0.467 61 T N -1.298 113.166 114.554 -0.149 0.000 2.788 61 T HA 0.355 4.705 4.350 0.001 0.000 0.287 61 T C 0.355 175.015 174.700 -0.066 0.000 1.007 61 T CA 0.035 62.028 62.100 -0.177 0.000 1.005 61 T CB 0.229 69.033 68.868 -0.106 0.000 1.012 61 T HN 0.396 nan 8.240 nan 0.000 0.530 62 F N 0.262 120.165 119.950 -0.078 0.000 2.802 62 F HA 0.238 4.765 4.527 0.001 0.000 0.300 62 F C 1.005 176.763 175.800 -0.070 0.000 1.168 62 F CA -1.076 56.878 58.000 -0.077 0.000 1.433 62 F CB -1.399 37.562 39.000 -0.066 0.000 1.115 62 F HN 0.453 nan 8.300 nan 0.000 0.582 63 N N 0.475 119.232 118.700 0.096 0.000 2.411 63 N HA -0.057 4.683 4.740 0.001 0.000 0.261 63 N C -0.175 175.338 175.510 0.005 0.000 1.248 63 N CA 0.099 53.170 53.050 0.034 0.000 0.885 63 N CB 0.131 38.615 38.487 -0.004 0.000 1.062 63 N HN -0.017 nan 8.380 nan 0.000 0.471 64 c N 1.393 119.993 118.600 -0.000 0.000 2.634 64 c HA 0.015 4.586 4.570 0.001 0.000 0.418 64 c C 1.088 175.158 174.090 -0.033 0.000 1.373 64 c CA -0.832 55.486 56.329 -0.019 0.000 1.756 64 c CB -0.449 42.056 42.510 -0.008 0.000 2.589 64 c HN 0.566 nan 8.230 nan 0.000 0.602 65 D N 3.716 124.084 120.400 -0.054 0.000 2.336 65 D HA 0.187 4.828 4.640 0.001 0.000 0.249 65 D C -1.518 174.760 176.300 -0.037 0.000 1.213 65 D CA -1.791 52.173 54.000 -0.061 0.000 0.870 65 D CB 1.114 41.853 40.800 -0.100 0.000 1.076 65 D HN 0.299 nan 8.370 nan 0.000 0.483 66 P HA 0.009 nan 4.420 nan 0.000 0.234 66 P C 0.626 177.925 177.300 -0.002 0.000 1.167 66 P CA 0.387 63.483 63.100 -0.007 0.000 0.763 66 P CB 0.312 32.007 31.700 -0.007 0.000 0.835 67 N N -0.578 118.110 118.700 -0.019 0.000 2.412 67 N HA 0.068 4.809 4.740 0.001 0.000 0.184 67 N C 0.443 175.944 175.510 -0.015 0.000 1.101 67 N CA 0.448 53.488 53.050 -0.017 0.000 0.881 67 N CB 0.364 38.825 38.487 -0.043 0.000 0.969 67 N HN 0.268 nan 8.380 nan 0.000 0.459 68 I N 0.366 120.929 120.570 -0.012 0.000 2.354 68 I HA 0.250 4.420 4.170 0.001 0.000 0.292 68 I C 0.773 176.928 176.117 0.063 0.000 0.989 68 I CA -0.414 60.892 61.300 0.010 0.000 1.188 68 I CB 1.988 39.987 38.000 -0.002 0.000 1.342 68 I HN -0.128 nan 8.210 nan 0.000 0.457 69 A N 6.244 129.123 122.820 0.099 0.000 2.026 69 A HA 0.265 4.586 4.320 0.001 0.000 0.201 69 A C 0.094 177.844 177.584 0.277 0.000 1.318 69 A CA 0.535 52.684 52.037 0.186 0.000 0.857 69 A CB 0.412 19.566 19.000 0.256 0.000 0.939 69 A HN 0.718 nan 8.150 nan 0.000 0.476 70 Y N -1.310 119.082 120.300 0.154 0.000 2.625 70 Y HA 0.698 5.249 4.550 0.001 0.000 0.338 70 Y C -0.516 175.470 175.900 0.144 0.000 1.123 70 Y CA -0.994 57.185 58.100 0.132 0.000 1.046 70 Y CB 0.761 39.266 38.460 0.074 0.000 1.299 70 Y HN 0.140 nan 8.280 nan 0.000 0.464 71 S N 1.477 117.287 115.700 0.184 0.000 2.600 71 S HA 0.756 5.227 4.470 0.001 0.000 0.300 71 S C -1.216 173.434 174.600 0.083 0.000 1.087 71 S CA -1.175 56.946 58.200 -0.132 0.000 0.965 71 S CB 2.143 65.085 63.200 -0.430 0.000 1.089 71 S HN 0.796 nan 8.310 nan 0.000 0.496 72 R N 0.829 121.352 120.500 0.038 0.000 2.388 72 R HA 0.577 4.918 4.340 0.001 0.000 0.314 72 R C -1.205 175.114 176.300 0.032 0.000 0.959 72 R CA -0.473 55.682 56.100 0.092 0.000 0.851 72 R CB 1.185 31.590 30.300 0.174 0.000 1.168 72 R HN 0.732 nan 8.270 nan 0.000 0.472 73 c N 2.910 121.532 118.600 0.036 0.000 2.486 73 c HA 0.381 4.952 4.570 0.001 0.000 0.348 73 c C -0.947 173.174 174.090 0.052 0.000 1.203 73 c CA -1.625 54.735 56.329 0.051 0.000 1.911 73 c CB 1.915 44.467 42.510 0.069 0.000 2.340 73 c HN 0.603 nan 8.230 nan 0.000 0.511 74 P HA -0.091 nan 4.420 nan 0.000 0.216 74 P C 0.268 177.590 177.300 0.035 0.000 1.150 74 P CA 1.332 64.458 63.100 0.044 0.000 0.843 74 P CB 0.183 31.913 31.700 0.050 0.000 0.787 75 R N -1.551 118.972 120.500 0.038 0.000 2.732 75 R HA 0.509 4.849 4.340 0.001 0.000 0.278 75 R C 0.478 176.794 176.300 0.027 0.000 0.976 75 R CA -0.325 55.791 56.100 0.026 0.000 0.963 75 R CB 1.488 31.803 30.300 0.025 0.000 1.150 75 R HN -0.172 nan 8.270 nan 0.000 0.478 76 S N 0.156 115.864 115.700 0.014 0.000 2.679 76 S HA -0.015 4.456 4.470 0.001 0.000 0.258 76 S C -0.231 174.372 174.600 0.005 0.000 1.068 76 S CA -0.317 57.892 58.200 0.015 0.000 1.115 76 S CB 0.644 63.850 63.200 0.009 0.000 1.078 76 S HN 0.562 nan 8.310 nan 0.000 0.603 77 Q N 1.659 121.451 119.800 -0.013 0.000 2.259 77 Q HA 0.573 4.914 4.340 0.001 0.000 0.246 77 Q C 0.595 176.572 176.000 -0.038 0.000 0.920 77 Q CA 0.447 56.229 55.803 -0.035 0.000 0.895 77 Q CB 0.845 29.543 28.738 -0.066 0.000 1.220 77 Q HN 0.248 nan 8.270 nan 0.000 0.439 78 G N 2.173 110.952 108.800 -0.036 0.000 2.593 78 G HA2 -0.263 3.698 3.960 0.001 0.000 0.237 78 G HA3 -0.263 3.698 3.960 0.001 0.000 0.237 78 G C -1.049 173.867 174.900 0.026 0.000 1.312 78 G CA -0.136 44.948 45.100 -0.026 0.000 0.896 78 G HN 0.747 nan 8.290 nan 0.000 0.574 79 K N -0.280 120.155 120.400 0.059 0.000 2.144 79 K HA 0.562 4.883 4.320 0.001 0.000 0.270 79 K C 1.342 178.002 176.600 0.100 0.000 1.005 79 K CA 0.191 56.531 56.287 0.088 0.000 0.932 79 K CB 1.130 33.701 32.500 0.118 0.000 1.021 79 K HN 0.360 nan 8.250 nan 0.000 0.462 80 S N 1.234 116.999 115.700 0.108 0.000 2.436 80 S HA -0.004 4.466 4.470 0.001 0.000 0.228 80 S C -0.080 174.607 174.600 0.146 0.000 1.014 80 S CA 0.324 58.605 58.200 0.134 0.000 0.950 80 S CB 0.010 63.303 63.200 0.155 0.000 0.784 80 S HN 0.403 nan 8.310 nan 0.000 0.504 81 L N 0.851 122.156 121.223 0.136 0.000 2.436 81 L HA 0.602 4.942 4.340 0.001 0.000 0.268 81 L C -1.689 175.290 176.870 0.181 0.000 0.974 81 L CA -0.420 54.515 54.840 0.158 0.000 0.826 81 L CB 1.580 43.708 42.059 0.115 0.000 1.291 81 L HN -0.020 nan 8.230 nan 0.000 0.406 82 I N 5.703 126.411 120.570 0.230 0.000 2.382 82 I HA 0.431 4.601 4.170 0.001 0.000 0.285 82 I C -1.617 174.716 176.117 0.360 0.000 1.007 82 I CA -0.538 60.913 61.300 0.252 0.000 1.142 82 I CB 1.359 39.504 38.000 0.242 0.000 1.289 82 I HN 0.602 nan 8.210 nan 0.000 0.453 83 Y N 8.282 128.675 120.300 0.155 0.000 2.376 83 Y HA 0.507 5.058 4.550 0.001 0.000 0.321 83 Y C -2.464 173.497 175.900 0.101 0.000 1.189 83 Y CA -1.391 56.799 58.100 0.150 0.000 1.069 83 Y CB 1.426 39.963 38.460 0.128 0.000 1.292 83 Y HN 0.428 nan 8.280 nan 0.000 0.430 84 P HA 0.313 nan 4.420 nan 0.000 0.279 84 P C 0.233 177.455 177.300 -0.130 0.000 1.282 84 P CA -0.117 62.597 63.100 -0.644 0.000 0.788 84 P CB 0.920 32.258 31.700 -0.604 0.000 1.139 85 T N -5.490 109.041 114.554 -0.040 0.000 3.040 85 T HA 0.343 4.694 4.350 0.001 0.000 0.250 85 T C 1.185 175.873 174.700 -0.020 0.000 1.058 85 T CA 0.503 62.630 62.100 0.044 0.000 0.988 85 T CB -0.670 68.269 68.868 0.119 0.000 0.993 85 T HN 0.789 nan 8.240 nan 0.000 0.519 86 G N 1.141 109.912 108.800 -0.048 0.000 2.651 86 G HA2 -0.352 3.608 3.960 0.001 0.000 0.315 86 G HA3 -0.352 3.608 3.960 0.001 0.000 0.315 86 G C 1.016 175.885 174.900 -0.051 0.000 1.258 86 G CA 0.307 45.378 45.100 -0.048 0.000 1.002 86 G HN 0.607 nan 8.290 nan 0.000 0.551 87 c N 2.121 120.687 118.600 -0.058 0.000 2.673 87 c HA 0.438 5.009 4.570 0.001 0.000 0.274 87 c C 1.585 175.613 174.090 -0.104 0.000 1.276 87 c CA 0.465 56.753 56.329 -0.069 0.000 1.701 87 c CB -1.728 40.748 42.510 -0.057 0.000 1.836 87 c HN 0.718 nan 8.230 nan 0.000 0.596 88 T N 2.833 117.308 114.554 -0.130 0.000 2.933 88 T HA 0.228 4.579 4.350 0.001 0.000 0.306 88 T C 0.663 175.204 174.700 -0.266 0.000 1.045 88 T CA 0.786 62.753 62.100 -0.221 0.000 1.143 88 T CB 0.405 69.117 68.868 -0.262 0.000 1.003 88 T HN 0.668 nan 8.240 nan 0.000 0.540 89 T N -0.731 113.645 114.554 -0.298 0.000 2.927 89 T HA 0.277 4.628 4.350 0.001 0.000 0.286 89 T C 1.604 176.070 174.700 -0.389 0.000 1.040 89 T CA -0.957 60.972 62.100 -0.285 0.000 1.010 89 T CB 0.686 69.441 68.868 -0.188 0.000 1.177 89 T HN 0.588 nan 8.240 nan 0.000 0.546 90 c N -0.310 118.102 118.600 -0.314 0.000 2.401 90 c HA -0.101 4.470 4.570 0.001 0.000 0.276 90 c C 3.095 177.048 174.090 -0.228 0.000 1.233 90 c CA 0.920 57.077 56.329 -0.287 0.000 1.753 90 c CB -1.530 40.862 42.510 -0.196 0.000 2.029 90 c HN 1.047 nan 8.230 nan 0.000 0.478 91 c N 1.410 119.902 118.600 -0.181 0.000 2.453 91 c HA -0.095 4.476 4.570 0.001 0.000 0.277 91 c C 3.079 177.085 174.090 -0.141 0.000 1.262 91 c CA 2.127 58.378 56.329 -0.130 0.000 1.718 91 c CB -1.390 41.060 42.510 -0.100 0.000 2.031 91 c HN 0.772 nan 8.230 nan 0.000 0.480 92 T N -1.252 113.188 114.554 -0.190 0.000 3.067 92 T HA 0.219 4.570 4.350 0.001 0.000 0.261 92 T C 1.045 175.554 174.700 -0.318 0.000 1.110 92 T CA 0.711 62.694 62.100 -0.196 0.000 1.113 92 T CB -0.599 68.160 68.868 -0.181 0.000 0.917 92 T HN 0.645 nan 8.240 nan 0.000 0.499 93 G N 0.554 109.094 108.800 -0.434 0.000 2.690 93 G HA2 0.361 4.321 3.960 0.001 0.000 0.239 93 G HA3 0.361 4.321 3.960 0.001 0.000 0.239 93 G C -0.915 173.882 174.900 -0.170 0.000 1.233 93 G CA -0.563 44.215 45.100 -0.537 0.000 0.847 93 G HN 0.365 nan 8.290 nan 0.000 0.588 94 Y N 0.383 120.815 120.300 0.220 0.000 2.304 94 Y HA 0.263 4.813 4.550 0.001 0.000 0.328 94 Y C 1.288 177.230 175.900 0.071 0.000 1.123 94 Y CA -0.795 57.377 58.100 0.121 0.000 1.218 94 Y CB 0.846 39.371 38.460 0.109 0.000 1.207 94 Y HN 0.371 nan 8.280 nan 0.000 0.495 95 K N 1.245 121.753 120.400 0.180 0.000 2.527 95 K HA 0.144 4.464 4.320 0.001 0.000 0.278 95 K C 1.082 177.681 176.600 -0.002 0.000 0.981 95 K CA 1.015 57.330 56.287 0.047 0.000 1.009 95 K CB -0.063 32.460 32.500 0.039 0.000 0.895 95 K HN 1.038 nan 8.250 nan 0.000 0.493 96 G N 1.340 110.059 108.800 -0.136 0.000 2.166 96 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 96 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 96 G C -0.053 174.730 174.900 -0.195 0.000 0.986 96 G CA 0.124 45.136 45.100 -0.147 0.000 0.683 96 G HN 0.602 nan 8.290 nan 0.000 0.527 97 c N -0.218 118.213 118.600 -0.281 0.000 2.417 97 c HA 0.720 5.291 4.570 0.001 0.000 0.324 97 c C -0.398 173.408 174.090 -0.474 0.000 1.240 97 c CA -1.090 55.085 56.329 -0.256 0.000 1.632 97 c CB 0.693 43.135 42.510 -0.114 0.000 2.241 97 c HN 0.335 nan 8.230 nan 0.000 0.499 98 Y N 1.881 122.098 120.300 -0.139 0.000 2.345 98 Y HA 0.468 5.018 4.550 0.001 0.000 0.331 98 Y C -0.212 175.706 175.900 0.031 0.000 0.959 98 Y CA -0.443 57.730 58.100 0.123 0.000 1.204 98 Y CB 0.408 38.983 38.460 0.192 0.000 1.135 98 Y HN 0.602 nan 8.280 nan 0.000 0.477 99 Y N 2.886 123.288 120.300 0.170 0.000 2.323 99 Y HA 0.497 5.047 4.550 0.001 0.000 0.331 99 Y C -0.578 175.175 175.900 -0.244 0.000 1.092 99 Y CA -0.824 57.274 58.100 -0.003 0.000 1.150 99 Y CB 0.795 39.194 38.460 -0.101 0.000 1.200 99 Y HN 0.403 nan 8.280 nan 0.000 0.472 100 F N 0.650 120.410 119.950 -0.316 0.000 2.522 100 F HA 0.638 5.166 4.527 0.001 0.000 0.324 100 F C 0.840 176.494 175.800 -0.243 0.000 1.077 100 F CA -1.208 56.559 58.000 -0.389 0.000 0.944 100 F CB 1.423 39.879 39.000 -0.907 0.000 1.175 100 F HN 0.567 nan 8.300 nan 0.000 0.468 101 G N 1.288 110.106 108.800 0.030 0.000 2.634 101 G HA2 0.170 4.131 3.960 0.001 0.000 0.255 101 G HA3 0.170 4.131 3.960 0.001 0.000 0.255 101 G C 0.539 175.530 174.900 0.152 0.000 1.205 101 G CA -0.592 44.544 45.100 0.059 0.000 0.884 101 G HN 0.707 nan 8.290 nan 0.000 0.549 102 K N -0.146 120.338 120.400 0.140 0.000 2.442 102 K HA -0.092 4.229 4.320 0.001 0.000 0.198 102 K C 1.397 178.096 176.600 0.165 0.000 1.044 102 K CA 1.306 57.698 56.287 0.175 0.000 0.948 102 K CB 0.133 32.712 32.500 0.131 0.000 0.762 102 K HN 0.650 nan 8.250 nan 0.000 0.472 103 D N -0.545 119.941 120.400 0.144 0.000 2.349 103 D HA -0.002 4.639 4.640 0.001 0.000 0.215 103 D C 1.172 177.583 176.300 0.185 0.000 1.016 103 D CA 0.781 54.863 54.000 0.135 0.000 0.870 103 D CB 0.143 41.001 40.800 0.098 0.000 0.917 103 D HN 0.222 nan 8.370 nan 0.000 0.524 104 G N -0.129 108.833 108.800 0.270 0.000 2.175 104 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 104 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 104 G C 0.133 175.320 174.900 0.480 0.000 0.982 104 G CA 0.011 45.339 45.100 0.381 0.000 0.641 104 G HN 0.402 nan 8.290 nan 0.000 0.527 105 K N -0.162 120.446 120.400 0.346 0.000 2.110 105 K HA 0.511 4.831 4.320 0.001 0.000 0.263 105 K C -0.187 176.481 176.600 0.113 0.000 0.975 105 K CA -0.939 55.517 56.287 0.282 0.000 0.895 105 K CB 1.434 34.019 32.500 0.142 0.000 1.060 105 K HN 0.102 nan 8.250 nan 0.000 0.448 106 F N 2.748 122.521 119.950 -0.296 0.000 2.578 106 F HA -0.055 4.473 4.527 0.001 0.000 0.376 106 F C 0.718 176.310 175.800 -0.346 0.000 1.085 106 F CA 0.211 57.740 58.000 -0.786 0.000 1.260 106 F CB 0.467 39.046 39.000 -0.701 0.000 1.095 106 F HN 0.231 nan 8.300 nan 0.000 0.573 107 V N 4.379 123.614 119.914 -1.131 0.000 2.721 107 V HA 0.090 4.210 4.120 0.001 0.000 0.236 107 V C 0.376 175.789 176.094 -1.135 0.000 1.116 107 V CA 1.076 62.887 62.300 -0.816 0.000 1.148 107 V CB 0.217 31.790 31.823 -0.416 0.000 0.886 107 V HN 1.011 nan 8.190 nan 0.000 0.490 108 c N -1.308 116.520 118.600 -1.286 0.000 3.307 108 c HA 0.636 5.207 4.570 0.001 0.000 0.333 108 c C -0.646 173.370 174.090 -0.124 0.000 1.291 108 c CA -1.159 54.787 56.329 -0.637 0.000 1.273 108 c CB 1.198 43.537 42.510 -0.285 0.000 1.580 108 c HN 0.499 nan 8.230 nan 0.000 0.481 109 E N 0.858 121.154 120.200 0.160 0.000 2.301 109 E HA 0.515 4.866 4.350 0.001 0.000 0.275 109 E C 0.729 177.363 176.600 0.057 0.000 1.030 109 E CA -0.024 56.418 56.400 0.069 0.000 0.852 109 E CB 1.438 31.090 29.700 -0.080 0.000 1.060 109 E HN 1.087 nan 8.360 nan 0.000 0.401 110 G N 2.525 111.415 108.800 0.149 0.000 2.614 110 G HA2 -0.024 3.936 3.960 0.001 0.000 0.239 110 G HA3 -0.024 3.936 3.960 0.001 0.000 0.239 110 G C 0.075 174.990 174.900 0.026 0.000 1.240 110 G CA -0.145 45.014 45.100 0.100 0.000 0.842 110 G HN 0.758 nan 8.290 nan 0.000 0.584 111 E N -0.510 119.685 120.200 -0.007 0.000 2.539 111 E HA 0.121 4.472 4.350 0.001 0.000 0.215 111 E C 0.435 177.050 176.600 0.025 0.000 0.965 111 E CA -0.052 56.348 56.400 -0.001 0.000 1.019 111 E CB 0.870 30.554 29.700 -0.027 0.000 1.059 111 E HN 0.311 nan 8.360 nan 0.000 0.496 112 S N 1.212 116.946 115.700 0.056 0.000 2.608 112 S HA 0.204 4.675 4.470 0.001 0.000 0.291 112 S C -0.461 174.247 174.600 0.180 0.000 1.146 112 S CA -0.821 57.438 58.200 0.098 0.000 1.043 112 S CB 1.087 64.338 63.200 0.085 0.000 1.037 112 S HN 0.054 nan 8.310 nan 0.000 0.520 113 D N 2.241 122.717 120.400 0.126 0.000 2.389 113 D HA 0.071 4.712 4.640 0.001 0.000 0.247 113 D C 0.145 176.491 176.300 0.078 0.000 1.128 113 D CA 0.260 54.310 54.000 0.083 0.000 0.884 113 D CB 0.567 41.389 40.800 0.037 0.000 1.194 113 D HN 0.513 nan 8.370 nan 0.000 0.441 114 E N 2.367 122.504 120.200 -0.106 0.000 2.200 114 E HA 0.269 4.620 4.350 0.001 0.000 0.283 114 E C -2.291 174.133 176.600 -0.294 0.000 1.015 114 E CA -1.906 54.178 56.400 -0.527 0.000 0.819 114 E CB 0.827 30.076 29.700 -0.752 0.000 1.081 114 E HN 0.059 nan 8.360 nan 0.000 0.397 115 P HA 0.023 nan 4.420 nan 0.000 0.268 115 P C -0.764 176.465 177.300 -0.119 0.000 1.204 115 P CA 0.172 63.201 63.100 -0.118 0.000 0.768 115 P CB 0.611 32.274 31.700 -0.063 0.000 0.842 116 K N 0.000 120.357 120.400 -0.072 0.000 2.780 116 K HA 0.000 4.321 4.320 0.001 0.000 0.191 116 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 116 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543