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 3agn_1_A DATA FIRST_RESID 1 DATA SEQUENCE cDIPQSTNcG GNVYSNDDIN TAIQGALDDV ANGDRPDNYP HQYYDEASED DATA SEQUENCE ITLccGSGPW SEFPLVYNGP YYSSRDNYVS PGPDRVIYQT NTGEFcATVT DATA SEQUENCE HTGAASYDGF TQcS 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.169 174.090 0.131 0.000 1.270 1 c CA 0.000 56.395 56.329 0.110 0.000 1.963 1 c CB 0.000 42.590 42.510 0.134 0.000 2.134 2 D N 1.053 121.494 120.400 0.068 0.000 2.304 2 D HA 0.498 5.097 4.640 -0.068 0.000 0.247 2 D C 0.401 176.624 176.300 -0.130 0.000 1.089 2 D CA -0.030 53.964 54.000 -0.010 0.000 0.910 2 D CB 0.941 41.720 40.800 -0.034 0.000 1.199 2 D HN 0.643 nan 8.370 nan 0.000 0.426 3 I N 3.706 124.104 120.570 -0.288 0.000 2.683 3 I HA 0.011 4.140 4.170 -0.068 0.000 0.286 3 I C -1.601 174.254 176.117 -0.436 0.000 1.175 3 I CA -1.163 59.731 61.300 -0.676 0.000 1.429 3 I CB 0.152 37.850 38.000 -0.505 0.000 1.371 3 I HN 0.108 nan 8.210 nan 0.000 0.569 4 P HA 0.026 nan 4.420 nan 0.000 0.272 4 P C -0.065 177.138 177.300 -0.162 0.000 1.230 4 P CA -0.374 62.598 63.100 -0.214 0.000 0.788 4 P CB 0.758 32.372 31.700 -0.144 0.000 0.949 5 Q N 0.122 119.866 119.800 -0.092 0.000 2.135 5 Q HA -0.052 4.247 4.340 -0.068 0.000 0.204 5 Q C 1.005 176.979 176.000 -0.043 0.000 0.981 5 Q CA 1.506 57.272 55.803 -0.062 0.000 0.856 5 Q CB -0.302 28.412 28.738 -0.040 0.000 0.902 5 Q HN 0.742 nan 8.270 nan 0.000 0.425 6 S N -2.250 113.430 115.700 -0.033 0.000 2.588 6 S HA 0.586 5.015 4.470 -0.068 0.000 0.269 6 S C -0.819 173.788 174.600 0.010 0.000 1.157 6 S CA -0.693 57.507 58.200 0.001 0.000 0.824 6 S CB 2.623 65.829 63.200 0.010 0.000 1.126 6 S HN -0.012 nan 8.310 nan 0.000 0.464 7 T N 1.087 115.671 114.554 0.051 0.000 2.956 7 T HA 0.545 4.854 4.350 -0.068 0.000 0.312 7 T C -2.015 172.733 174.700 0.080 0.000 1.151 7 T CA -0.558 61.581 62.100 0.064 0.000 1.024 7 T CB 1.447 70.363 68.868 0.080 0.000 1.140 7 T HN 0.714 nan 8.240 nan 0.000 0.473 8 N N 3.357 122.089 118.700 0.054 0.000 2.501 8 N HA 0.304 5.003 4.740 -0.068 0.000 0.245 8 N C -0.924 174.619 175.510 0.055 0.000 0.974 8 N CA -0.413 52.660 53.050 0.039 0.000 0.941 8 N CB 0.237 38.735 38.487 0.018 0.000 1.122 8 N HN 0.564 nan 8.380 nan 0.000 0.507 9 c N 2.815 121.468 118.600 0.088 0.000 2.116 9 c HA 0.482 5.012 4.570 -0.068 0.000 0.367 9 c C 1.422 175.555 174.090 0.071 0.000 1.039 9 c CA -0.384 56.002 56.329 0.096 0.000 1.465 9 c CB -0.956 41.663 42.510 0.181 0.000 1.783 9 c HN 0.863 nan 8.230 nan 0.000 0.470 10 G N 2.203 111.034 108.800 0.052 0.000 2.283 10 G HA2 0.069 3.988 3.960 -0.068 0.000 0.280 10 G HA3 0.069 3.988 3.960 -0.068 0.000 0.280 10 G C 1.037 175.960 174.900 0.037 0.000 1.029 10 G CA 0.792 45.921 45.100 0.048 0.000 0.840 10 G HN 1.947 nan 8.290 nan 0.000 0.505 11 G N -1.437 107.376 108.800 0.022 0.000 2.238 11 G HA2 -0.253 3.666 3.960 -0.068 0.000 0.217 11 G HA3 -0.253 3.666 3.960 -0.068 0.000 0.217 11 G C 0.146 175.038 174.900 -0.014 0.000 0.996 11 G CA 0.291 45.395 45.100 0.007 0.000 0.632 11 G HN 0.984 nan 8.290 nan 0.000 0.503 12 N N 1.290 119.974 118.700 -0.026 0.000 2.437 12 N HA 0.469 5.169 4.740 -0.068 0.000 0.243 12 N C 0.014 175.348 175.510 -0.294 0.000 1.041 12 N CA 0.085 53.051 53.050 -0.140 0.000 0.940 12 N CB 1.759 40.152 38.487 -0.157 0.000 1.133 12 N HN 0.203 nan 8.380 nan 0.000 0.506 13 V N 3.770 123.551 119.914 -0.223 0.000 2.432 13 V HA 0.311 4.390 4.120 -0.068 0.000 0.275 13 V C -0.395 175.550 176.094 -0.249 0.000 1.043 13 V CA -0.413 61.792 62.300 -0.158 0.000 0.925 13 V CB -0.111 31.681 31.823 -0.052 0.000 0.985 13 V HN 0.426 nan 8.190 nan 0.000 0.466 14 Y N 1.878 122.214 120.300 0.060 0.000 2.509 14 Y HA 0.584 5.058 4.550 -0.127 0.000 0.341 14 Y C 0.722 176.632 175.900 0.017 0.000 1.038 14 Y CA -0.667 57.452 58.100 0.032 0.000 1.089 14 Y CB 2.062 40.460 38.460 -0.103 0.000 1.241 14 Y HN 0.706 nan 8.280 nan 0.000 0.468 15 S N 0.758 116.573 115.700 0.192 0.000 2.707 15 S HA 0.143 4.572 4.470 -0.068 0.000 0.276 15 S C 0.973 175.586 174.600 0.021 0.000 1.179 15 S CA -0.430 57.818 58.200 0.080 0.000 0.992 15 S CB 0.781 64.023 63.200 0.070 0.000 1.030 15 S HN 0.817 nan 8.310 nan 0.000 0.554 16 N N 1.007 119.685 118.700 -0.036 0.000 2.149 16 N HA -0.217 4.482 4.740 -0.068 0.000 0.188 16 N C 0.624 176.093 175.510 -0.069 0.000 1.019 16 N CA 1.888 54.880 53.050 -0.097 0.000 0.857 16 N CB -1.107 37.312 38.487 -0.112 0.000 0.997 16 N HN 0.658 nan 8.380 nan 0.000 0.426 17 D N 1.012 121.397 120.400 -0.025 0.000 2.117 17 D HA -0.095 4.505 4.640 -0.068 0.000 0.197 17 D C 1.353 177.652 176.300 -0.002 0.000 0.987 17 D CA 1.011 55.003 54.000 -0.013 0.000 0.829 17 D CB -0.246 40.559 40.800 0.008 0.000 0.961 17 D HN 0.281 nan 8.370 nan 0.000 0.460 18 D N 0.050 120.468 120.400 0.030 0.000 2.117 18 D HA -0.106 4.494 4.640 -0.068 0.000 0.197 18 D C 2.260 178.525 176.300 -0.057 0.000 0.987 18 D CA 0.568 54.582 54.000 0.023 0.000 0.829 18 D CB -0.164 40.700 40.800 0.106 0.000 0.961 18 D HN 0.292 nan 8.370 nan 0.000 0.460 19 I N 0.892 121.418 120.570 -0.073 0.000 2.202 19 I HA -0.264 3.865 4.170 -0.068 0.000 0.242 19 I C 2.248 178.327 176.117 -0.065 0.000 1.091 19 I CA 0.946 62.194 61.300 -0.087 0.000 1.368 19 I CB -0.289 37.633 38.000 -0.130 0.000 1.058 19 I HN -0.057 nan 8.210 nan 0.000 0.410 20 N N 0.501 119.154 118.700 -0.079 0.000 2.104 20 N HA -0.193 4.507 4.740 -0.068 0.000 0.190 20 N C 1.729 177.193 175.510 -0.076 0.000 1.024 20 N CA 2.141 55.145 53.050 -0.076 0.000 0.853 20 N CB -0.101 38.342 38.487 -0.073 0.000 1.008 20 N HN 0.144 nan 8.380 nan 0.000 0.424 21 T N -0.357 114.166 114.554 -0.052 0.000 2.759 21 T HA -0.089 4.220 4.350 -0.068 0.000 0.269 21 T C 1.789 176.465 174.700 -0.041 0.000 1.042 21 T CA 1.288 63.365 62.100 -0.038 0.000 1.140 21 T CB -0.588 68.278 68.868 -0.003 0.000 0.864 21 T HN 0.473 nan 8.240 nan 0.000 0.455 22 A N 1.112 123.920 122.820 -0.020 0.000 1.877 22 A HA -0.019 4.260 4.320 -0.068 0.000 0.216 22 A C 2.267 179.752 177.584 -0.165 0.000 1.186 22 A CA 1.252 53.321 52.037 0.054 0.000 0.620 22 A CB -0.726 18.330 19.000 0.093 0.000 0.822 22 A HN 0.527 nan 8.150 nan 0.000 0.443 23 I N -0.871 119.577 120.570 -0.203 0.000 2.179 23 I HA -0.276 3.854 4.170 -0.068 0.000 0.242 23 I C 2.769 178.607 176.117 -0.465 0.000 1.088 23 I CA 1.798 62.834 61.300 -0.440 0.000 1.357 23 I CB -0.361 37.433 38.000 -0.344 0.000 1.051 23 I HN 0.410 nan 8.210 nan 0.000 0.409 24 Q N 1.427 121.056 119.800 -0.284 0.000 2.096 24 Q HA -0.154 4.146 4.340 -0.068 0.000 0.204 24 Q C 2.105 177.949 176.000 -0.260 0.000 0.982 24 Q CA 2.231 57.896 55.803 -0.230 0.000 0.850 24 Q CB -0.716 27.939 28.738 -0.140 0.000 0.901 24 Q HN 0.483 nan 8.270 nan 0.000 0.422 25 G N -0.085 108.544 108.800 -0.284 0.000 2.421 25 G HA2 -0.230 3.689 3.960 -0.068 0.000 0.216 25 G HA3 -0.230 3.689 3.960 -0.068 0.000 0.216 25 G C 1.498 176.072 174.900 -0.543 0.000 1.171 25 G CA 1.139 46.064 45.100 -0.291 0.000 0.775 25 G HN 0.551 nan 8.290 nan 0.000 0.543 26 A N 0.476 122.654 122.820 -1.070 0.000 1.883 26 A HA -0.004 4.275 4.320 -0.068 0.000 0.217 26 A C 2.377 179.740 177.584 -0.367 0.000 1.186 26 A CA 1.727 53.169 52.037 -0.990 0.000 0.624 26 A CB -0.497 17.969 19.000 -0.890 0.000 0.822 26 A HN 0.289 nan 8.150 nan 0.000 0.444 27 L N 0.217 121.227 121.223 -0.354 0.000 2.046 27 L HA -0.160 4.139 4.340 -0.068 0.000 0.208 27 L C 1.985 178.788 176.870 -0.111 0.000 1.077 27 L CA 2.029 56.757 54.840 -0.186 0.000 0.747 27 L CB -1.105 40.835 42.059 -0.200 0.000 0.896 27 L HN 0.336 nan 8.230 nan 0.000 0.432 28 D N -0.416 119.908 120.400 -0.128 0.000 2.117 28 D HA -0.162 4.437 4.640 -0.068 0.000 0.197 28 D C 1.781 178.066 176.300 -0.026 0.000 0.987 28 D CA 1.126 55.084 54.000 -0.071 0.000 0.829 28 D CB -0.103 40.651 40.800 -0.076 0.000 0.961 28 D HN 0.311 nan 8.370 nan 0.000 0.460 29 D N -0.022 120.368 120.400 -0.016 0.000 2.117 29 D HA -0.081 4.518 4.640 -0.068 0.000 0.198 29 D C 2.308 178.660 176.300 0.086 0.000 0.982 29 D CA 0.333 54.380 54.000 0.079 0.000 0.828 29 D CB -0.252 40.648 40.800 0.166 0.000 0.967 29 D HN 0.064 nan 8.370 nan 0.000 0.464 30 V N 1.523 121.475 119.914 0.063 0.000 2.295 30 V HA -0.238 3.842 4.120 -0.068 0.000 0.246 30 V C 2.547 178.672 176.094 0.051 0.000 1.049 30 V CA 1.841 64.185 62.300 0.075 0.000 1.024 30 V CB -0.819 31.050 31.823 0.078 0.000 0.648 30 V HN 0.186 nan 8.190 nan 0.000 0.447 31 A N 0.353 123.189 122.820 0.026 0.000 1.933 31 A HA -0.215 4.064 4.320 -0.068 0.000 0.218 31 A C 1.928 179.527 177.584 0.024 0.000 1.175 31 A CA 2.017 54.065 52.037 0.018 0.000 0.628 31 A CB -0.611 18.389 19.000 -0.001 0.000 0.814 31 A HN 0.596 nan 8.150 nan 0.000 0.444 32 N N -0.601 118.117 118.700 0.030 0.000 2.515 32 N HA 0.091 4.791 4.740 -0.068 0.000 0.185 32 N C 1.147 176.689 175.510 0.052 0.000 1.109 32 N CA 1.026 54.097 53.050 0.035 0.000 0.903 32 N CB -0.127 38.382 38.487 0.037 0.000 0.969 32 N HN 0.645 nan 8.380 nan 0.000 0.450 33 G N 1.260 110.097 108.800 0.062 0.000 2.249 33 G HA2 -0.263 3.656 3.960 -0.068 0.000 0.273 33 G HA3 -0.263 3.656 3.960 -0.068 0.000 0.273 33 G C -0.423 174.531 174.900 0.090 0.000 1.036 33 G CA 0.531 45.673 45.100 0.070 0.000 0.824 33 G HN 0.435 nan 8.290 nan 0.000 0.504 34 D N -0.612 119.859 120.400 0.119 0.000 2.405 34 D HA 0.306 4.906 4.640 -0.068 0.000 0.264 34 D C 0.520 176.943 176.300 0.206 0.000 1.240 34 D CA -0.602 53.493 54.000 0.159 0.000 0.893 34 D CB 0.177 41.089 40.800 0.185 0.000 1.198 34 D HN 0.358 nan 8.370 nan 0.000 0.514 35 R N 3.146 123.757 120.500 0.185 0.000 2.220 35 R HA 0.320 4.620 4.340 -0.068 0.000 0.340 35 R C -2.061 174.372 176.300 0.222 0.000 1.076 35 R CA -1.503 54.740 56.100 0.240 0.000 0.920 35 R CB 0.850 31.280 30.300 0.216 0.000 1.062 35 R HN 0.271 nan 8.270 nan 0.000 0.469 36 P HA -0.059 nan 4.420 nan 0.000 0.271 36 P C -0.358 177.080 177.300 0.229 0.000 1.233 36 P CA 0.184 63.291 63.100 0.011 0.000 0.764 36 P CB 0.758 32.336 31.700 -0.204 0.000 0.825 37 D N 3.777 124.266 120.400 0.148 0.000 2.792 37 D HA -0.235 4.365 4.640 -0.068 0.000 0.231 37 D C -0.034 176.397 176.300 0.218 0.000 1.160 37 D CA 1.123 55.286 54.000 0.272 0.000 0.697 37 D CB -1.666 39.394 40.800 0.433 0.000 1.070 37 D HN 0.452 nan 8.370 nan 0.000 0.426 38 N N -2.068 116.733 118.700 0.169 0.000 2.741 38 N HA -0.275 4.424 4.740 -0.068 0.000 0.250 38 N C -0.800 174.765 175.510 0.093 0.000 1.115 38 N CA 1.112 54.233 53.050 0.119 0.000 0.724 38 N CB -1.722 36.801 38.487 0.059 0.000 1.090 38 N HN 0.502 nan 8.380 nan 0.000 0.558 39 Y N 0.670 121.114 120.300 0.240 0.000 2.320 39 Y HA 0.419 4.963 4.550 -0.010 0.000 0.324 39 Y C -1.596 174.575 175.900 0.451 0.000 1.190 39 Y CA -1.743 56.478 58.100 0.202 0.000 1.215 39 Y CB 0.745 39.114 38.460 -0.151 0.000 1.221 39 Y HN -0.055 nan 8.280 nan 0.000 0.486 40 P HA 0.118 nan 4.420 nan 0.000 0.274 40 P C -0.976 176.585 177.300 0.436 0.000 1.246 40 P CA 0.021 63.481 63.100 0.600 0.000 0.795 40 P CB 1.153 33.176 31.700 0.538 0.000 1.006 41 H N -0.764 118.440 119.070 0.224 0.000 2.595 41 H HA 0.298 4.822 4.556 -0.053 0.000 0.346 41 H C 0.117 175.482 175.328 0.061 0.000 1.181 41 H CA -0.917 55.188 56.048 0.096 0.000 1.242 41 H CB 1.128 30.945 29.762 0.091 0.000 1.652 41 H HN 0.376 nan 8.280 nan 0.000 0.548 42 Q N 1.038 120.912 119.800 0.123 0.000 2.352 42 Q HA 0.086 4.385 4.340 -0.068 0.000 0.260 42 Q C -1.234 174.686 176.000 -0.134 0.000 0.976 42 Q CA 0.079 55.821 55.803 -0.102 0.000 0.881 42 Q CB 0.568 29.166 28.738 -0.233 0.000 1.235 42 Q HN 0.413 nan 8.270 nan 0.000 0.419 43 Y N 2.279 122.386 120.300 -0.322 0.000 2.341 43 Y HA 0.434 4.943 4.550 -0.068 0.000 0.337 43 Y C -1.591 174.094 175.900 -0.357 0.000 1.014 43 Y CA -0.965 57.021 58.100 -0.190 0.000 1.111 43 Y CB 0.687 39.103 38.460 -0.073 0.000 1.194 43 Y HN 0.537 nan 8.280 nan 0.000 0.462 44 Y N 3.368 123.371 120.300 -0.495 0.000 2.409 44 Y HA 0.259 4.769 4.550 -0.066 0.000 0.339 44 Y C -0.131 175.395 175.900 -0.624 0.000 1.033 44 Y CA -1.324 56.590 58.100 -0.310 0.000 1.094 44 Y CB 1.071 39.449 38.460 -0.136 0.000 1.210 44 Y HN 0.619 nan 8.280 nan 0.000 0.456 45 D N 2.144 122.550 120.400 0.009 0.000 2.458 45 D HA 0.090 4.689 4.640 -0.068 0.000 0.243 45 D C -0.936 175.369 176.300 0.009 0.000 1.146 45 D CA 0.411 54.412 54.000 0.002 0.000 0.877 45 D CB 0.458 41.380 40.800 0.203 0.000 1.176 45 D HN 0.594 nan 8.370 nan 0.000 0.461 46 E N 2.692 122.888 120.200 -0.005 0.000 2.580 46 E HA 0.361 4.671 4.350 -0.068 0.000 0.248 46 E C 0.060 176.682 176.600 0.037 0.000 1.018 46 E CA -0.626 55.785 56.400 0.018 0.000 0.775 46 E CB 1.444 31.149 29.700 0.008 0.000 1.378 46 E HN 0.474 nan 8.360 nan 0.000 0.401 47 A N 1.872 124.714 122.820 0.037 0.000 2.070 47 A HA -0.187 4.093 4.320 -0.068 0.000 0.220 47 A C 2.157 179.762 177.584 0.035 0.000 1.159 47 A CA 1.797 53.856 52.037 0.037 0.000 0.656 47 A CB -0.395 18.625 19.000 0.034 0.000 0.800 47 A HN 0.551 nan 8.150 nan 0.000 0.453 48 S N 0.124 115.844 115.700 0.032 0.000 2.440 48 S HA -0.203 4.227 4.470 -0.068 0.000 0.238 48 S C 1.358 175.984 174.600 0.042 0.000 1.010 48 S CA 1.451 59.670 58.200 0.032 0.000 0.972 48 S CB -0.450 62.766 63.200 0.027 0.000 0.774 48 S HN 0.722 nan 8.310 nan 0.000 0.501 49 E N 0.792 121.025 120.200 0.056 0.000 2.435 49 E HA -0.007 4.302 4.350 -0.068 0.000 0.195 49 E C -0.467 176.171 176.600 0.063 0.000 1.029 49 E CA 0.337 56.782 56.400 0.076 0.000 0.865 49 E CB -0.133 29.640 29.700 0.121 0.000 0.833 49 E HN 0.408 nan 8.360 nan 0.000 0.510 50 D N 0.241 120.669 120.400 0.046 0.000 2.746 50 D HA -0.195 4.405 4.640 -0.068 0.000 0.236 50 D C -0.691 175.621 176.300 0.019 0.000 1.129 50 D CA 0.862 54.879 54.000 0.029 0.000 0.691 50 D CB -1.608 39.208 40.800 0.026 0.000 1.077 50 D HN 0.285 nan 8.370 nan 0.000 0.432 51 I N 1.077 121.661 120.570 0.023 0.000 2.330 51 I HA 0.144 4.273 4.170 -0.068 0.000 0.289 51 I C 0.963 177.045 176.117 -0.059 0.000 1.001 51 I CA -0.430 60.862 61.300 -0.014 0.000 1.193 51 I CB 1.333 39.345 38.000 0.020 0.000 1.345 51 I HN -0.082 nan 8.210 nan 0.000 0.461 52 T N 5.410 119.913 114.554 -0.085 0.000 2.882 52 T HA 0.651 4.961 4.350 -0.068 0.000 0.287 52 T C -0.279 174.301 174.700 -0.200 0.000 0.992 52 T CA -0.733 61.300 62.100 -0.111 0.000 1.076 52 T CB 1.155 69.982 68.868 -0.068 0.000 0.961 52 T HN 0.291 nan 8.240 nan 0.000 0.490 53 L N 2.446 123.517 121.223 -0.254 0.000 2.331 53 L HA 0.493 4.792 4.340 -0.068 0.000 0.275 53 L C 1.093 177.835 176.870 -0.214 0.000 1.022 53 L CA -1.258 53.367 54.840 -0.358 0.000 0.812 53 L CB 1.774 43.483 42.059 -0.584 0.000 1.257 53 L HN 1.067 nan 8.230 nan 0.000 0.435 54 c N -2.157 116.325 118.600 -0.198 0.000 3.243 54 c HA 0.329 4.858 4.570 -0.068 0.000 0.286 54 c C 1.153 175.223 174.090 -0.034 0.000 1.373 54 c CA -1.251 55.036 56.329 -0.071 0.000 1.749 54 c CB -1.554 40.954 42.510 -0.002 0.000 2.313 54 c HN 0.850 nan 8.230 nan 0.000 0.644 55 c N 1.054 119.608 118.600 -0.077 0.000 2.517 55 c HA 0.869 5.399 4.570 -0.068 0.000 0.357 55 c C 1.519 175.666 174.090 0.096 0.000 1.485 55 c CA 0.472 56.815 56.329 0.024 0.000 2.148 55 c CB -0.077 42.454 42.510 0.035 0.000 2.019 55 c HN 0.662 nan 8.230 nan 0.000 0.576 56 G N 0.529 109.420 108.800 0.152 0.000 2.735 56 G HA2 0.458 4.377 3.960 -0.068 0.000 0.192 56 G HA3 0.458 4.377 3.960 -0.068 0.000 0.192 56 G C 0.012 175.098 174.900 0.309 0.000 1.547 56 G CA -0.340 44.863 45.100 0.171 0.000 1.080 56 G HN 1.001 nan 8.290 nan 0.000 0.569 57 S N -0.374 115.441 115.700 0.191 0.000 2.563 57 S HA 0.383 4.813 4.470 -0.068 0.000 0.284 57 S C 1.017 175.546 174.600 -0.118 0.000 1.331 57 S CA -0.028 58.228 58.200 0.094 0.000 1.047 57 S CB 0.780 63.971 63.200 -0.015 0.000 0.859 57 S HN 0.862 nan 8.310 nan 0.000 0.514 58 G N 1.893 110.226 108.800 -0.778 0.000 2.683 58 G HA2 0.393 4.313 3.960 -0.068 0.000 0.260 58 G HA3 0.393 4.313 3.960 -0.068 0.000 0.260 58 G C -2.662 171.861 174.900 -0.629 0.000 1.238 58 G CA -1.069 43.124 45.100 -1.512 0.000 0.934 58 G HN 0.440 nan 8.290 nan 0.000 0.534 59 P HA 0.183 nan 4.420 nan 0.000 0.272 59 P C -0.677 176.297 177.300 -0.544 0.000 1.223 59 P CA 0.025 62.794 63.100 -0.552 0.000 0.784 59 P CB 0.612 32.161 31.700 -0.253 0.000 0.923 60 W N 0.318 121.544 121.300 -0.124 0.000 2.689 60 W HA 0.486 5.105 4.660 -0.068 0.000 0.340 60 W C -0.144 176.211 176.519 -0.274 0.000 1.060 60 W CA -0.354 56.882 57.345 -0.183 0.000 1.218 60 W CB 1.253 30.688 29.460 -0.042 0.000 1.410 60 W HN 0.184 nan 8.180 nan 0.000 0.528 61 S N 0.635 116.175 115.700 -0.267 0.000 2.638 61 S HA 0.591 5.020 4.470 -0.068 0.000 0.302 61 S C -0.792 173.596 174.600 -0.353 0.000 1.096 61 S CA -0.838 57.131 58.200 -0.384 0.000 0.953 61 S CB 2.632 65.415 63.200 -0.696 0.000 1.107 61 S HN 0.410 nan 8.310 nan 0.000 0.503 62 E N 0.373 120.540 120.200 -0.055 0.000 2.272 62 E HA 0.724 5.033 4.350 -0.068 0.000 0.269 62 E C -1.607 175.140 176.600 0.245 0.000 0.877 62 E CA -0.736 55.682 56.400 0.031 0.000 0.755 62 E CB 1.708 31.439 29.700 0.051 0.000 1.192 62 E HN 0.391 nan 8.360 nan 0.000 0.422 63 F N 1.943 121.908 119.950 0.025 0.000 2.601 63 F HA 0.509 5.017 4.527 -0.031 0.000 0.309 63 F C -2.748 172.914 175.800 -0.231 0.000 1.089 63 F CA -2.357 55.643 58.000 0.000 0.000 0.940 63 F CB 2.378 41.470 39.000 0.154 0.000 1.273 63 F HN 0.320 nan 8.300 nan 0.000 0.450 64 P HA 0.133 nan 4.420 nan 0.000 0.268 64 P C -1.312 175.714 177.300 -0.456 0.000 1.204 64 P CA 0.054 62.621 63.100 -0.888 0.000 0.768 64 P CB 0.626 31.422 31.700 -1.506 0.000 0.842 65 L N 6.325 127.278 121.223 -0.450 0.000 2.280 65 L HA 0.557 4.857 4.340 -0.068 0.000 0.287 65 L C -0.621 175.879 176.870 -0.616 0.000 1.023 65 L CA -0.415 54.109 54.840 -0.527 0.000 0.819 65 L CB 0.762 42.400 42.059 -0.701 0.000 1.212 65 L HN 0.228 nan 8.230 nan 0.000 0.420 66 V N 1.820 121.482 119.914 -0.419 0.000 3.114 66 V HA 0.595 4.674 4.120 -0.068 0.000 0.308 66 V C -0.803 175.239 176.094 -0.087 0.000 1.168 66 V CA -1.007 61.173 62.300 -0.200 0.000 1.015 66 V CB 1.414 33.224 31.823 -0.020 0.000 1.050 66 V HN 0.552 nan 8.190 nan 0.000 0.433 67 Y N 1.780 122.237 120.300 0.262 0.000 2.379 67 Y HA 0.385 4.911 4.550 -0.040 0.000 0.337 67 Y C 1.456 177.422 175.900 0.110 0.000 1.238 67 Y CA 0.484 58.697 58.100 0.189 0.000 1.405 67 Y CB 0.138 38.676 38.460 0.131 0.000 1.310 67 Y HN 0.906 nan 8.280 nan 0.000 0.569 68 N N -0.536 118.317 118.700 0.255 0.000 2.727 68 N HA -0.159 4.541 4.740 -0.068 0.000 0.249 68 N C 0.046 175.625 175.510 0.115 0.000 1.048 68 N CA 0.788 53.927 53.050 0.150 0.000 0.714 68 N CB -1.244 37.321 38.487 0.130 0.000 0.959 68 N HN 0.930 nan 8.380 nan 0.000 0.544 69 G N 0.356 109.220 108.800 0.107 0.000 2.535 69 G HA2 0.574 4.493 3.960 -0.068 0.000 0.282 69 G HA3 0.574 4.493 3.960 -0.068 0.000 0.282 69 G C -1.796 173.150 174.900 0.076 0.000 1.350 69 G CA -0.543 44.617 45.100 0.100 0.000 1.039 69 G HN 0.136 nan 8.290 nan 0.000 0.509 70 P HA 0.167 nan 4.420 nan 0.000 0.276 70 P C -0.956 176.480 177.300 0.226 0.000 1.244 70 P CA -0.562 62.643 63.100 0.176 0.000 0.801 70 P CB 0.699 32.501 31.700 0.169 0.000 1.006 71 Y N 2.247 122.640 120.300 0.154 0.000 2.810 71 Y HA 0.074 4.592 4.550 -0.054 0.000 0.332 71 Y C -0.907 175.110 175.900 0.194 0.000 1.243 71 Y CA 0.609 58.736 58.100 0.044 0.000 1.537 71 Y CB -0.153 38.161 38.460 -0.244 0.000 1.265 71 Y HN 0.358 nan 8.280 nan 0.000 0.572 72 Y N 4.390 124.219 120.300 -0.784 0.000 2.544 72 Y HA 0.535 5.042 4.550 -0.071 0.000 0.342 72 Y C -1.246 174.190 175.900 -0.772 0.000 1.062 72 Y CA -0.714 57.000 58.100 -0.644 0.000 1.023 72 Y CB 1.792 40.114 38.460 -0.229 0.000 1.308 72 Y HN 0.680 nan 8.280 nan 0.000 0.457 73 S N 2.669 117.546 115.700 -1.372 0.000 2.550 73 S HA 0.872 5.301 4.470 -0.068 0.000 0.270 73 S C -1.592 172.523 174.600 -0.809 0.000 1.145 73 S CA 0.007 57.704 58.200 -0.838 0.000 0.852 73 S CB 1.119 63.954 63.200 -0.609 0.000 1.119 73 S HN 1.177 nan 8.310 nan 0.000 0.465 74 S N 2.414 117.912 115.700 -0.336 0.000 2.638 74 S HA 0.513 4.942 4.470 -0.068 0.000 0.274 74 S C 0.658 175.268 174.600 0.016 0.000 1.157 74 S CA -0.867 57.248 58.200 -0.142 0.000 0.826 74 S CB 1.389 64.583 63.200 -0.010 0.000 1.139 74 S HN 0.842 nan 8.310 nan 0.000 0.474 75 R N 0.220 120.747 120.500 0.046 0.000 2.103 75 R HA -0.135 4.164 4.340 -0.068 0.000 0.242 75 R C 0.448 176.790 176.300 0.069 0.000 1.142 75 R CA 2.210 58.350 56.100 0.067 0.000 0.960 75 R CB -0.515 29.818 30.300 0.054 0.000 0.858 75 R HN 0.729 nan 8.270 nan 0.000 0.439 76 D N -0.620 119.818 120.400 0.064 0.000 2.355 76 D HA -0.033 4.567 4.640 -0.068 0.000 0.218 76 D C -0.284 176.058 176.300 0.069 0.000 1.004 76 D CA 0.688 54.726 54.000 0.062 0.000 0.880 76 D CB 0.100 40.935 40.800 0.058 0.000 0.911 76 D HN 0.154 nan 8.370 nan 0.000 0.528 77 N N 0.027 118.771 118.700 0.074 0.000 2.827 77 N HA -0.007 4.692 4.740 -0.068 0.000 0.240 77 N C -1.666 173.883 175.510 0.064 0.000 1.352 77 N CA -0.471 52.622 53.050 0.072 0.000 0.760 77 N CB 0.167 38.688 38.487 0.057 0.000 1.426 77 N HN -0.162 nan 8.380 nan 0.000 0.561 78 Y N 2.665 122.963 120.300 -0.003 0.000 2.359 78 Y HA 0.498 5.022 4.550 -0.044 0.000 0.330 78 Y C -0.670 175.240 175.900 0.016 0.000 1.143 78 Y CA 0.164 58.265 58.100 0.001 0.000 1.318 78 Y CB 0.677 39.154 38.460 0.027 0.000 1.234 78 Y HN 0.153 nan 8.280 nan 0.000 0.522 79 V N 5.939 125.468 119.914 -0.641 0.000 2.588 79 V HA 0.240 4.319 4.120 -0.068 0.000 0.304 79 V C -0.266 175.503 176.094 -0.541 0.000 1.042 79 V CA -1.108 60.952 62.300 -0.399 0.000 0.877 79 V CB 1.710 33.399 31.823 -0.224 0.000 0.996 79 V HN 0.843 nan 8.190 nan 0.000 0.425 80 S N 5.911 121.464 115.700 -0.246 0.000 2.562 80 S HA 0.225 4.654 4.470 -0.068 0.000 0.281 80 S C -0.835 173.697 174.600 -0.113 0.000 1.333 80 S CA -0.724 57.406 58.200 -0.116 0.000 1.052 80 S CB 0.993 64.221 63.200 0.047 0.000 0.884 80 S HN 0.723 nan 8.310 nan 0.000 0.506 81 P HA 0.150 nan 4.420 nan 0.000 0.230 81 P C 1.001 178.012 177.300 -0.481 0.000 1.158 81 P CA 0.977 63.542 63.100 -0.892 0.000 0.769 81 P CB -0.772 30.200 31.700 -1.214 0.000 0.807 82 G N 1.676 110.357 108.800 -0.198 0.000 2.697 82 G HA2 -0.204 3.716 3.960 -0.068 0.000 0.240 82 G HA3 -0.204 3.716 3.960 -0.068 0.000 0.240 82 G C -1.820 173.053 174.900 -0.045 0.000 1.346 82 G CA 0.111 45.161 45.100 -0.082 0.000 0.887 82 G HN 0.131 nan 8.290 nan 0.000 0.569 83 P HA 0.206 nan 4.420 nan 0.000 0.245 83 P C -0.190 177.125 177.300 0.025 0.000 1.203 83 P CA 0.753 63.921 63.100 0.114 0.000 0.792 83 P CB 0.325 32.103 31.700 0.130 0.000 0.997 84 D N 0.799 121.142 120.400 -0.095 0.000 2.228 84 D HA 0.389 4.988 4.640 -0.068 0.000 0.247 84 D C 0.419 176.520 176.300 -0.333 0.000 0.995 84 D CA -0.163 53.729 54.000 -0.180 0.000 0.903 84 D CB 1.745 42.471 40.800 -0.123 0.000 1.205 84 D HN -0.130 nan 8.370 nan 0.000 0.459 85 R N 0.162 120.433 120.500 -0.382 0.000 2.740 85 R HA 0.466 4.765 4.340 -0.068 0.000 0.273 85 R C -0.810 175.289 176.300 -0.336 0.000 0.998 85 R CA -0.920 54.937 56.100 -0.405 0.000 0.900 85 R CB 1.675 31.650 30.300 -0.543 0.000 1.223 85 R HN 0.327 nan 8.270 nan 0.000 0.466 86 V N -0.114 119.678 119.914 -0.202 0.000 2.539 86 V HA 0.605 4.684 4.120 -0.068 0.000 0.292 86 V C 0.200 176.208 176.094 -0.144 0.000 1.045 86 V CA -0.885 61.353 62.300 -0.104 0.000 0.945 86 V CB 1.480 33.343 31.823 0.068 0.000 0.993 86 V HN 0.417 nan 8.190 nan 0.000 0.464 87 I N 5.545 125.932 120.570 -0.305 0.000 2.404 87 I HA 0.623 4.752 4.170 -0.068 0.000 0.293 87 I C -0.342 175.614 176.117 -0.267 0.000 0.992 87 I CA -0.546 60.496 61.300 -0.430 0.000 1.149 87 I CB 1.069 38.567 38.000 -0.838 0.000 1.315 87 I HN 0.999 nan 8.210 nan 0.000 0.446 88 Y N 2.697 122.895 120.300 -0.170 0.000 2.615 88 Y HA 0.614 5.119 4.550 -0.075 0.000 0.341 88 Y C -0.463 175.488 175.900 0.084 0.000 1.089 88 Y CA -1.356 56.700 58.100 -0.073 0.000 1.049 88 Y CB 1.004 39.453 38.460 -0.017 0.000 1.296 88 Y HN 0.489 nan 8.280 nan 0.000 0.470 89 Q N 1.342 121.291 119.800 0.248 0.000 2.296 89 Q HA 0.201 4.501 4.340 -0.068 0.000 0.263 89 Q C 0.498 176.605 176.000 0.180 0.000 1.026 89 Q CA 0.227 56.162 55.803 0.221 0.000 0.912 89 Q CB 1.288 30.150 28.738 0.208 0.000 1.198 89 Q HN 1.001 nan 8.270 nan 0.000 0.407 90 T N 2.469 117.034 114.554 0.018 0.000 2.699 90 T HA -0.156 4.153 4.350 -0.068 0.000 0.268 90 T C 1.069 175.844 174.700 0.126 0.000 1.036 90 T CA 1.407 63.539 62.100 0.054 0.000 1.147 90 T CB -0.009 68.836 68.868 -0.039 0.000 0.862 90 T HN 0.529 nan 8.240 nan 0.000 0.446 91 N N 0.662 119.400 118.700 0.064 0.000 2.457 91 N HA -0.022 4.677 4.740 -0.068 0.000 0.180 91 N C 1.989 177.539 175.510 0.066 0.000 1.050 91 N CA 1.479 54.559 53.050 0.050 0.000 0.906 91 N CB -0.139 38.356 38.487 0.014 0.000 0.968 91 N HN 0.702 nan 8.380 nan 0.000 0.445 92 T N -5.798 108.815 114.554 0.097 0.000 2.964 92 T HA 0.352 4.662 4.350 -0.068 0.000 0.250 92 T C 1.395 176.145 174.700 0.083 0.000 0.982 92 T CA 0.695 62.842 62.100 0.079 0.000 0.959 92 T CB 0.733 69.646 68.868 0.074 0.000 1.141 92 T HN 0.151 nan 8.240 nan 0.000 0.494 93 G N 1.584 110.478 108.800 0.156 0.000 2.199 93 G HA2 -0.207 3.713 3.960 -0.068 0.000 0.254 93 G HA3 -0.207 3.713 3.960 -0.068 0.000 0.254 93 G C -0.114 174.861 174.900 0.125 0.000 0.982 93 G CA 0.040 45.187 45.100 0.078 0.000 0.632 93 G HN 0.601 nan 8.290 nan 0.000 0.529 94 E N 0.064 120.357 120.200 0.156 0.000 2.392 94 E HA 0.353 4.662 4.350 -0.068 0.000 0.264 94 E C 0.309 177.023 176.600 0.191 0.000 1.024 94 E CA -0.706 55.783 56.400 0.150 0.000 0.903 94 E CB 0.593 30.365 29.700 0.121 0.000 0.963 94 E HN 0.315 nan 8.360 nan 0.000 0.432 95 F N 2.055 122.033 119.950 0.046 0.000 2.572 95 F HA -0.046 4.436 4.527 -0.076 0.000 0.370 95 F C 0.679 176.476 175.800 -0.006 0.000 1.103 95 F CA -0.052 57.961 58.000 0.022 0.000 1.286 95 F CB 0.470 39.459 39.000 -0.018 0.000 1.105 95 F HN 0.363 nan 8.300 nan 0.000 0.583 96 c N 3.932 121.909 118.600 -1.037 0.000 2.426 96 c HA 0.810 5.339 4.570 -0.068 0.000 0.436 96 c C 0.578 173.943 174.090 -1.209 0.000 1.380 96 c CA 0.359 56.149 56.329 -0.899 0.000 2.446 96 c CB -0.566 41.544 42.510 -0.667 0.000 2.794 96 c HN 1.026 nan 8.230 nan 0.000 0.559 97 A N 0.132 122.067 122.820 -1.474 0.000 2.544 97 A HA 0.608 4.888 4.320 -0.068 0.000 0.291 97 A C -0.931 176.380 177.584 -0.454 0.000 1.055 97 A CA 0.211 51.781 52.037 -0.778 0.000 0.651 97 A CB -0.018 18.640 19.000 -0.570 0.000 1.296 97 A HN 0.411 nan 8.150 nan 0.000 0.431 98 T N -1.160 113.304 114.554 -0.149 0.000 2.841 98 T HA 0.821 5.131 4.350 -0.068 0.000 0.283 98 T C -0.108 174.456 174.700 -0.228 0.000 1.000 98 T CA -0.055 61.958 62.100 -0.146 0.000 0.977 98 T CB 0.849 69.717 68.868 -0.001 0.000 0.979 98 T HN 2.219 nan 8.240 nan 0.000 0.446 99 V N -1.108 118.599 119.914 -0.344 0.000 3.160 99 V HA 1.006 5.085 4.120 -0.068 0.000 0.310 99 V C -0.588 175.306 176.094 -0.334 0.000 1.181 99 V CA -0.718 61.364 62.300 -0.365 0.000 1.047 99 V CB 1.596 33.068 31.823 -0.585 0.000 1.068 99 V HN 1.237 nan 8.190 nan 0.000 0.441 100 T N -1.282 113.176 114.554 -0.161 0.000 2.932 100 T HA 0.471 4.780 4.350 -0.068 0.000 0.318 100 T C 0.011 174.825 174.700 0.189 0.000 1.265 100 T CA -0.343 61.744 62.100 -0.020 0.000 1.036 100 T CB 1.568 70.454 68.868 0.030 0.000 1.209 100 T HN 0.884 nan 8.240 nan 0.000 0.484 101 H N 1.725 120.961 119.070 0.278 0.000 2.495 101 H HA 0.118 4.623 4.556 -0.084 0.000 0.287 101 H C 0.849 176.234 175.328 0.095 0.000 1.033 101 H CA 0.757 56.906 56.048 0.168 0.000 1.307 101 H CB -0.021 29.787 29.762 0.077 0.000 1.401 101 H HN 0.478 nan 8.280 nan 0.000 0.555 102 T N 0.333 115.006 114.554 0.198 0.000 2.867 102 T HA 0.249 4.558 4.350 -0.068 0.000 0.297 102 T C 1.197 175.963 174.700 0.109 0.000 0.989 102 T CA 0.780 62.958 62.100 0.131 0.000 1.159 102 T CB 0.500 69.429 68.868 0.102 0.000 0.928 102 T HN 0.605 nan 8.240 nan 0.000 0.538 103 G N 2.275 111.130 108.800 0.093 0.000 2.155 103 G HA2 -0.111 3.809 3.960 -0.068 0.000 0.257 103 G HA3 -0.111 3.809 3.960 -0.068 0.000 0.257 103 G C 0.323 175.272 174.900 0.082 0.000 0.983 103 G CA -0.043 45.102 45.100 0.076 0.000 0.676 103 G HN 1.171 nan 8.290 nan 0.000 0.528 104 A N -0.341 122.541 122.820 0.103 0.000 2.366 104 A HA 0.814 5.094 4.320 -0.068 0.000 0.249 104 A C 1.737 179.366 177.584 0.076 0.000 1.084 104 A CA 0.865 52.963 52.037 0.102 0.000 0.794 104 A CB 0.444 19.524 19.000 0.133 0.000 1.034 104 A HN 1.686 nan 8.150 nan 0.000 0.491 105 A N 0.655 123.514 122.820 0.066 0.000 2.014 105 A HA 0.321 4.600 4.320 -0.068 0.000 0.218 105 A C 1.235 178.851 177.584 0.054 0.000 1.163 105 A CA 1.559 53.629 52.037 0.054 0.000 0.652 105 A CB -0.572 18.456 19.000 0.047 0.000 0.808 105 A HN 1.766 nan 8.150 nan 0.000 0.449 106 S N -2.849 112.882 115.700 0.053 0.000 2.595 106 S HA 0.522 4.951 4.470 -0.068 0.000 0.281 106 S C -0.696 173.940 174.600 0.060 0.000 1.117 106 S CA -0.777 57.459 58.200 0.060 0.000 0.873 106 S CB 0.655 63.881 63.200 0.043 0.000 1.108 106 S HN 0.431 nan 8.310 nan 0.000 0.477 107 Y N 1.977 122.263 120.300 -0.024 0.000 2.717 107 Y HA 0.166 4.676 4.550 -0.066 0.000 0.330 107 Y C 0.610 176.461 175.900 -0.081 0.000 1.217 107 Y CA 1.263 59.332 58.100 -0.053 0.000 1.506 107 Y CB -0.354 38.076 38.460 -0.050 0.000 1.268 107 Y HN 0.943 nan 8.280 nan 0.000 0.561 108 D N 1.776 121.609 120.400 -0.945 0.000 3.046 108 D HA -0.178 4.421 4.640 -0.068 0.000 0.210 108 D C 0.407 176.496 176.300 -0.352 0.000 1.124 108 D CA 1.402 54.916 54.000 -0.810 0.000 0.986 108 D CB -1.342 38.993 40.800 -0.775 0.000 1.118 108 D HN 0.835 nan 8.370 nan 0.000 0.416 109 G N -0.904 107.787 108.800 -0.182 0.000 2.572 109 G HA2 0.447 4.366 3.960 -0.068 0.000 0.261 109 G HA3 0.447 4.366 3.960 -0.068 0.000 0.261 109 G C -0.233 174.648 174.900 -0.032 0.000 1.197 109 G CA -0.417 44.622 45.100 -0.101 0.000 0.870 109 G HN 0.012 nan 8.290 nan 0.000 0.548 110 F N -1.121 118.878 119.950 0.083 0.000 2.507 110 F HA 0.678 5.156 4.527 -0.082 0.000 0.327 110 F C 0.744 176.559 175.800 0.024 0.000 1.068 110 F CA -0.816 57.187 58.000 0.006 0.000 0.965 110 F CB 2.539 41.530 39.000 -0.015 0.000 1.192 110 F HN 0.456 nan 8.300 nan 0.000 0.476 111 T N 0.786 115.476 114.554 0.227 0.000 2.906 111 T HA 0.324 4.634 4.350 -0.068 0.000 0.295 111 T C -1.120 173.608 174.700 0.046 0.000 1.075 111 T CA -0.579 61.590 62.100 0.116 0.000 1.005 111 T CB 1.494 70.418 68.868 0.094 0.000 1.136 111 T HN 0.625 nan 8.240 nan 0.000 0.498 112 Q N 1.643 121.452 119.800 0.015 0.000 2.332 112 Q HA 0.370 4.669 4.340 -0.068 0.000 0.263 112 Q C -0.530 175.460 176.000 -0.016 0.000 0.979 112 Q CA -0.352 55.433 55.803 -0.030 0.000 0.885 112 Q CB 0.276 28.997 28.738 -0.028 0.000 1.218 112 Q HN 0.772 nan 8.270 nan 0.000 0.405 113 c N 3.056 121.637 118.600 -0.032 0.000 2.657 113 c HA 0.405 4.934 4.570 -0.068 0.000 0.404 113 c C 0.739 174.836 174.090 0.012 0.000 1.291 113 c CA -0.525 55.806 56.329 0.003 0.000 2.218 113 c CB -0.079 42.440 42.510 0.015 0.000 2.687 113 c HN 0.956 nan 8.230 nan 0.000 0.634 114 S N 0.000 115.713 115.700 0.022 0.000 2.498 114 S HA 0.000 4.429 4.470 -0.068 0.000 0.327 114 S CA 0.000 58.211 58.200 0.018 0.000 1.107 114 S CB 0.000 63.210 63.200 0.016 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517