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 2eks_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LMKPSETLSL TcSVSGDSIR SDYWSWIRQP PGKGLEWIGY DATA SEQUENCE VSYSGSTYYN PSLKSRVTIS VDTSKNRFSL KLNSVTAADT AVYYcARWDG DATA SEQUENCE DYWGQGILVT 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 0.000 175.946 176.000 -0.090 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 1 Q CB 0.000 28.745 28.738 0.013 0.000 1.108 2 V N 2.194 121.966 119.914 -0.236 0.000 2.498 2 V HA 0.522 4.637 4.120 -0.008 0.000 0.279 2 V C -0.159 175.797 176.094 -0.230 0.000 1.048 2 V CA -0.071 61.998 62.300 -0.384 0.000 0.967 2 V CB 1.227 32.442 31.823 -1.014 0.000 0.988 2 V HN 0.821 nan 8.190 nan 0.000 0.473 3 Q N 4.197 123.937 119.800 -0.101 0.000 2.263 3 Q HA 0.629 4.964 4.340 -0.008 0.000 0.266 3 Q C -1.867 174.146 176.000 0.022 0.000 1.002 3 Q CA -0.376 55.425 55.803 -0.002 0.000 0.790 3 Q CB 1.759 30.503 28.738 0.010 0.000 1.272 3 Q HN 0.592 nan 8.270 nan 0.000 0.435 4 L N 2.869 124.140 121.223 0.080 0.000 2.331 4 L HA 0.727 5.062 4.340 -0.008 0.000 0.275 4 L C -0.804 176.101 176.870 0.057 0.000 1.022 4 L CA -0.382 54.499 54.840 0.068 0.000 0.812 4 L CB 1.915 44.055 42.059 0.134 0.000 1.257 4 L HN 0.679 nan 8.230 nan 0.000 0.435 5 Q N 1.435 121.242 119.800 0.012 0.000 2.275 5 Q HA 0.456 4.792 4.340 -0.008 0.000 0.258 5 Q C -1.450 174.553 176.000 0.005 0.000 0.960 5 Q CA -0.512 55.305 55.803 0.022 0.000 0.801 5 Q CB 1.501 30.249 28.738 0.017 0.000 1.302 5 Q HN 0.530 nan 8.270 nan 0.000 0.433 6 E N 0.977 121.203 120.200 0.043 0.000 2.349 6 E HA 0.709 5.055 4.350 -0.008 0.000 0.265 6 E C -0.814 175.821 176.600 0.059 0.000 1.064 6 E CA -0.164 56.289 56.400 0.089 0.000 0.886 6 E CB 1.290 31.092 29.700 0.170 0.000 1.036 6 E HN 0.586 nan 8.360 nan 0.000 0.413 7 S N 0.060 115.793 115.700 0.054 0.000 2.537 7 S HA 0.898 5.363 4.470 -0.008 0.000 0.270 7 S C -0.186 174.403 174.600 -0.018 0.000 1.142 7 S CA -0.373 57.834 58.200 0.011 0.000 0.870 7 S CB 1.878 65.078 63.200 0.000 0.000 1.112 7 S HN 0.857 nan 8.310 nan 0.000 0.466 8 G N 1.043 109.821 108.800 -0.037 0.000 2.343 8 G HA2 0.471 4.427 3.960 -0.008 0.000 0.289 8 G HA3 0.471 4.427 3.960 -0.008 0.000 0.289 8 G C -3.407 171.451 174.900 -0.070 0.000 1.295 8 G CA -0.548 44.509 45.100 -0.072 0.000 0.869 8 G HN 0.795 nan 8.290 nan 0.000 0.522 9 P HA 0.306 nan 4.420 nan 0.000 0.271 9 P C 0.792 178.047 177.300 -0.075 0.000 1.220 9 P CA 0.622 63.676 63.100 -0.076 0.000 0.768 9 P CB 1.315 32.963 31.700 -0.086 0.000 0.848 10 G N 2.187 110.958 108.800 -0.049 0.000 2.838 10 G HA2 0.215 4.170 3.960 -0.008 0.000 0.210 10 G HA3 0.215 4.170 3.960 -0.008 0.000 0.210 10 G C -0.027 174.855 174.900 -0.030 0.000 1.153 10 G CA 0.228 45.307 45.100 -0.035 0.000 0.778 10 G HN 0.482 nan 8.290 nan 0.000 0.539 11 L N 0.862 122.064 121.223 -0.036 0.000 2.445 11 L HA 0.807 5.142 4.340 -0.008 0.000 0.262 11 L C -0.657 176.190 176.870 -0.038 0.000 0.974 11 L CA -0.991 53.831 54.840 -0.029 0.000 0.822 11 L CB 2.028 44.076 42.059 -0.019 0.000 1.339 11 L HN 0.255 nan 8.230 nan 0.000 0.409 12 M N 1.548 121.127 119.600 -0.035 0.000 2.773 12 M HA 0.561 5.036 4.480 -0.008 0.000 0.270 12 M C -1.767 174.516 176.300 -0.029 0.000 1.238 12 M CA -0.966 54.310 55.300 -0.039 0.000 0.832 12 M CB 2.188 34.753 32.600 -0.058 0.000 1.672 12 M HN 0.408 nan 8.290 nan 0.000 0.480 13 K N 0.614 120.997 120.400 -0.029 0.000 2.118 13 K HA 0.671 4.987 4.320 -0.008 0.000 0.254 13 K C -2.671 173.915 176.600 -0.023 0.000 0.961 13 K CA -1.604 54.670 56.287 -0.022 0.000 0.876 13 K CB 1.389 33.877 32.500 -0.020 0.000 1.077 13 K HN 0.340 nan 8.250 nan 0.000 0.440 14 P HA -0.152 nan 4.420 nan 0.000 0.269 14 P C 0.132 177.420 177.300 -0.019 0.000 1.211 14 P CA 0.704 63.795 63.100 -0.015 0.000 0.781 14 P CB 0.501 32.196 31.700 -0.008 0.000 0.877 15 S N -1.988 113.700 115.700 -0.020 0.000 2.608 15 S HA -0.278 4.187 4.470 -0.008 0.000 0.256 15 S C 0.402 174.983 174.600 -0.032 0.000 1.270 15 S CA 1.255 59.441 58.200 -0.023 0.000 1.465 15 S CB -2.254 60.935 63.200 -0.019 0.000 1.833 15 S HN 0.591 nan 8.310 nan 0.000 0.641 16 E N 1.423 121.601 120.200 -0.037 0.000 2.397 16 E HA 0.448 4.793 4.350 -0.008 0.000 0.254 16 E C -0.225 176.338 176.600 -0.061 0.000 1.231 16 E CA 0.170 56.542 56.400 -0.047 0.000 0.954 16 E CB 0.345 30.016 29.700 -0.049 0.000 1.024 16 E HN 0.355 nan 8.360 nan 0.000 0.481 17 T N 1.650 116.161 114.554 -0.072 0.000 2.771 17 T HA 0.267 4.612 4.350 -0.008 0.000 0.281 17 T C -0.553 174.074 174.700 -0.122 0.000 0.982 17 T CA -0.619 61.426 62.100 -0.092 0.000 0.978 17 T CB 0.435 69.252 68.868 -0.085 0.000 0.930 17 T HN 0.169 nan 8.240 nan 0.000 0.447 18 L N 3.727 124.854 121.223 -0.160 0.000 2.331 18 L HA 0.640 4.976 4.340 -0.008 0.000 0.278 18 L C 0.046 176.766 176.870 -0.250 0.000 1.106 18 L CA 0.340 55.044 54.840 -0.225 0.000 0.824 18 L CB 1.168 43.039 42.059 -0.312 0.000 1.142 18 L HN 0.544 nan 8.230 nan 0.000 0.443 19 S N 6.038 121.595 115.700 -0.239 0.000 2.659 19 S HA 0.740 5.205 4.470 -0.008 0.000 0.312 19 S C -0.979 173.467 174.600 -0.257 0.000 1.114 19 S CA -0.660 57.403 58.200 -0.228 0.000 1.063 19 S CB 0.252 63.363 63.200 -0.149 0.000 0.996 19 S HN 0.652 nan 8.310 nan 0.000 0.478 20 L N 3.434 124.450 121.223 -0.344 0.000 2.354 20 L HA 0.686 5.021 4.340 -0.008 0.000 0.264 20 L C -0.338 176.415 176.870 -0.195 0.000 1.008 20 L CA -0.718 53.929 54.840 -0.321 0.000 0.819 20 L CB 2.720 44.443 42.059 -0.559 0.000 1.339 20 L HN 0.520 nan 8.230 nan 0.000 0.420 21 T N 0.016 114.564 114.554 -0.010 0.000 2.906 21 T HA 0.359 4.705 4.350 -0.008 0.000 0.295 21 T C -1.388 173.365 174.700 0.089 0.000 1.061 21 T CA -0.420 61.713 62.100 0.056 0.000 1.000 21 T CB 2.026 70.889 68.868 -0.007 0.000 1.103 21 T HN 0.626 nan 8.240 nan 0.000 0.486 22 c N 2.789 121.306 118.600 -0.138 0.000 2.344 22 c HA 0.713 5.278 4.570 -0.008 0.000 0.326 22 c C -0.055 173.884 174.090 -0.251 0.000 1.201 22 c CA -0.374 55.753 56.329 -0.338 0.000 1.410 22 c CB -0.662 41.245 42.510 -1.006 0.000 2.070 22 c HN 0.888 nan 8.230 nan 0.000 0.445 23 S N 3.708 119.336 115.700 -0.119 0.000 2.508 23 S HA 0.670 5.135 4.470 -0.008 0.000 0.284 23 S C -0.336 174.215 174.600 -0.083 0.000 1.192 23 S CA -0.476 57.676 58.200 -0.081 0.000 1.070 23 S CB 1.520 64.693 63.200 -0.046 0.000 1.004 23 S HN 0.698 nan 8.310 nan 0.000 0.493 24 V N 2.995 122.844 119.914 -0.108 0.000 2.581 24 V HA 0.746 4.861 4.120 -0.008 0.000 0.303 24 V C -0.090 175.958 176.094 -0.076 0.000 1.041 24 V CA -0.608 61.620 62.300 -0.121 0.000 0.907 24 V CB 1.951 33.606 31.823 -0.280 0.000 0.994 24 V HN 0.999 nan 8.190 nan 0.000 0.442 25 S N 1.670 117.339 115.700 -0.052 0.000 2.548 25 S HA 0.778 5.243 4.470 -0.008 0.000 0.286 25 S C 0.514 175.090 174.600 -0.040 0.000 1.098 25 S CA 0.033 58.212 58.200 -0.036 0.000 0.930 25 S CB 1.834 65.020 63.200 -0.023 0.000 1.070 25 S HN 2.186 nan 8.310 nan 0.000 0.480 26 G N 0.469 109.253 108.800 -0.027 0.000 2.179 26 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.260 26 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.260 26 G C -0.349 174.540 174.900 -0.020 0.000 0.977 26 G CA 0.485 45.566 45.100 -0.032 0.000 0.641 26 G HN 1.129 nan 8.290 nan 0.000 0.533 27 D N -1.163 119.241 120.400 0.007 0.000 2.663 27 D HA 0.529 5.164 4.640 -0.008 0.000 0.233 27 D C -0.510 175.840 176.300 0.084 0.000 1.240 27 D CA 0.421 54.461 54.000 0.068 0.000 0.774 27 D CB 1.155 42.031 40.800 0.127 0.000 1.443 27 D HN 0.240 nan 8.370 nan 0.000 0.441 28 S N 2.210 117.987 115.700 0.129 0.000 2.489 28 S HA 0.246 4.711 4.470 -0.008 0.000 0.277 28 S C 1.321 176.046 174.600 0.209 0.000 1.230 28 S CA -0.542 57.731 58.200 0.122 0.000 1.053 28 S CB 0.502 63.769 63.200 0.113 0.000 0.955 28 S HN 0.460 nan 8.310 nan 0.000 0.488 29 I N 5.553 126.162 120.570 0.064 0.000 2.361 29 I HA -0.088 4.078 4.170 -0.008 0.000 0.251 29 I C 2.405 178.698 176.117 0.294 0.000 1.133 29 I CA 1.391 62.678 61.300 -0.021 0.000 1.413 29 I CB -0.126 37.743 38.000 -0.218 0.000 1.073 29 I HN 0.809 nan 8.210 nan 0.000 0.424 30 R N -0.065 120.559 120.500 0.208 0.000 2.313 30 R HA 0.107 4.442 4.340 -0.008 0.000 0.199 30 R C 1.018 177.473 176.300 0.259 0.000 0.958 30 R CA 0.981 57.214 56.100 0.221 0.000 1.047 30 R CB -0.815 29.570 30.300 0.142 0.000 0.955 30 R HN 0.478 nan 8.270 nan 0.000 0.481 31 S N -0.752 115.115 115.700 0.280 0.000 2.562 31 S HA 0.253 4.719 4.470 -0.008 0.000 0.246 31 S C -0.570 174.139 174.600 0.180 0.000 1.056 31 S CA -0.740 57.582 58.200 0.203 0.000 1.042 31 S CB 0.272 63.556 63.200 0.140 0.000 0.822 31 S HN 0.291 nan 8.310 nan 0.000 0.465 32 D N -0.576 119.974 120.400 0.250 0.000 2.809 32 D HA 0.252 4.888 4.640 -0.008 0.000 0.336 32 D C -1.897 174.364 176.300 -0.064 0.000 1.367 32 D CA -0.331 53.646 54.000 -0.038 0.000 0.815 32 D CB 0.928 41.512 40.800 -0.359 0.000 1.381 32 D HN 0.061 nan 8.370 nan 0.000 0.471 33 Y N -0.155 119.712 120.300 -0.721 0.000 2.361 33 Y HA 0.557 5.103 4.550 -0.007 0.000 0.332 33 Y C -0.244 175.071 175.900 -0.975 0.000 1.101 33 Y CA -0.874 56.888 58.100 -0.563 0.000 1.137 33 Y CB 1.013 39.195 38.460 -0.463 0.000 1.207 33 Y HN 0.190 nan 8.280 nan 0.000 0.463 34 W N 0.865 122.192 121.300 0.044 0.000 2.936 34 W HA 0.686 5.342 4.660 -0.007 0.000 0.338 34 W C -0.596 175.912 176.519 -0.019 0.000 1.121 34 W CA -0.709 56.458 57.345 -0.297 0.000 1.209 34 W CB 1.998 30.663 29.460 -1.326 0.000 1.420 34 W HN 0.478 nan 8.180 nan 0.000 0.516 35 S N -0.011 115.838 115.700 0.248 0.000 2.685 35 S HA 0.765 5.231 4.470 -0.008 0.000 0.282 35 S C -1.812 172.863 174.600 0.125 0.000 1.159 35 S CA -1.042 57.391 58.200 0.387 0.000 0.833 35 S CB 1.697 65.212 63.200 0.523 0.000 1.151 35 S HN 0.467 nan 8.310 nan 0.000 0.485 36 W N 0.068 121.563 121.300 0.325 0.000 2.785 36 W HA 0.787 5.442 4.660 -0.008 0.000 0.333 36 W C -0.867 175.663 176.519 0.017 0.000 1.062 36 W CA -0.546 56.920 57.345 0.201 0.000 1.233 36 W CB 1.568 31.203 29.460 0.292 0.000 1.413 36 W HN 0.608 nan 8.180 nan 0.000 0.489 37 I N 3.244 123.918 120.570 0.174 0.000 2.769 37 I HA 0.557 4.722 4.170 -0.008 0.000 0.298 37 I C -0.344 175.873 176.117 0.168 0.000 1.128 37 I CA -1.380 59.911 61.300 -0.016 0.000 1.031 37 I CB 2.300 40.076 38.000 -0.373 0.000 1.235 37 I HN 0.433 nan 8.210 nan 0.000 0.423 38 R N 3.737 124.263 120.500 0.042 0.000 2.837 38 R HA 0.715 5.050 4.340 -0.008 0.000 0.271 38 R C -1.360 174.926 176.300 -0.023 0.000 0.993 38 R CA -0.928 55.087 56.100 -0.142 0.000 0.931 38 R CB 2.172 32.086 30.300 -0.643 0.000 1.206 38 R HN 0.634 nan 8.270 nan 0.000 0.474 39 Q N 2.003 121.780 119.800 -0.039 0.000 2.414 39 Q HA 0.391 4.727 4.340 -0.008 0.000 0.256 39 Q C -2.613 173.378 176.000 -0.016 0.000 0.974 39 Q CA -2.098 53.728 55.803 0.039 0.000 0.723 39 Q CB 2.428 31.274 28.738 0.180 0.000 1.281 39 Q HN 0.446 nan 8.270 nan 0.000 0.470 40 P HA 0.100 nan 4.420 nan 0.000 0.269 40 P C -2.558 174.749 177.300 0.012 0.000 1.209 40 P CA -0.862 62.233 63.100 -0.009 0.000 0.776 40 P CB 0.147 31.850 31.700 0.004 0.000 0.876 41 P HA 0.011 nan 4.420 nan 0.000 0.261 41 P C 0.995 178.307 177.300 0.020 0.000 1.183 41 P CA 1.443 64.555 63.100 0.020 0.000 0.761 41 P CB -0.038 31.674 31.700 0.020 0.000 0.785 42 G N 1.549 110.362 108.800 0.021 0.000 2.184 42 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.264 42 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.264 42 G C 0.339 175.250 174.900 0.019 0.000 0.975 42 G CA 0.148 45.259 45.100 0.018 0.000 0.642 42 G HN 0.491 nan 8.290 nan 0.000 0.536 43 K N -0.029 120.384 120.400 0.022 0.000 2.354 43 K HA 0.706 5.021 4.320 -0.008 0.000 0.238 43 K C 1.160 177.776 176.600 0.028 0.000 1.068 43 K CA -0.073 56.228 56.287 0.024 0.000 0.925 43 K CB 0.789 33.304 32.500 0.025 0.000 1.286 43 K HN 0.248 nan 8.250 nan 0.000 0.500 44 G N 0.102 108.921 108.800 0.031 0.000 2.582 44 G HA2 0.473 4.429 3.960 -0.008 0.000 0.232 44 G HA3 0.473 4.429 3.960 -0.008 0.000 0.232 44 G C -0.562 174.367 174.900 0.047 0.000 1.458 44 G CA -0.558 44.562 45.100 0.034 0.000 1.062 44 G HN 0.268 nan 8.290 nan 0.000 0.566 45 L N -0.281 120.976 121.223 0.058 0.000 2.325 45 L HA 0.542 4.877 4.340 -0.008 0.000 0.278 45 L C -0.114 176.820 176.870 0.107 0.000 1.023 45 L CA -0.460 54.425 54.840 0.075 0.000 0.811 45 L CB 2.037 44.136 42.059 0.067 0.000 1.249 45 L HN 0.592 nan 8.230 nan 0.000 0.431 46 E N 1.775 122.035 120.200 0.101 0.000 2.241 46 E HA 0.236 4.581 4.350 -0.008 0.000 0.263 46 E C -1.699 175.013 176.600 0.187 0.000 0.882 46 E CA -0.727 55.769 56.400 0.161 0.000 0.769 46 E CB 1.109 30.883 29.700 0.123 0.000 1.185 46 E HN 0.388 nan 8.360 nan 0.000 0.415 47 W N 4.688 126.075 121.300 0.144 0.000 2.216 47 W HA 0.191 4.845 4.660 -0.009 0.000 0.326 47 W C 0.973 177.623 176.519 0.219 0.000 1.319 47 W CA -0.049 57.405 57.345 0.182 0.000 1.213 47 W CB 0.522 30.084 29.460 0.170 0.000 1.171 47 W HN 0.644 nan 8.180 nan 0.000 0.557 48 I N 2.248 123.101 120.570 0.471 0.000 2.729 48 I HA 0.329 4.494 4.170 -0.008 0.000 0.256 48 I C 1.371 177.819 176.117 0.551 0.000 1.115 48 I CA 0.841 62.403 61.300 0.437 0.000 1.446 48 I CB -0.185 38.062 38.000 0.412 0.000 1.176 48 I HN 0.526 nan 8.210 nan 0.000 0.446 49 G N -0.365 108.850 108.800 0.692 0.000 2.320 49 G HA2 0.348 4.303 3.960 -0.008 0.000 0.297 49 G HA3 0.348 4.303 3.960 -0.008 0.000 0.297 49 G C -2.042 173.338 174.900 0.801 0.000 1.344 49 G CA -0.417 45.104 45.100 0.703 0.000 0.851 49 G HN 0.135 nan 8.290 nan 0.000 0.567 50 Y N -2.377 118.231 120.300 0.514 0.000 2.638 50 Y HA 0.824 5.370 4.550 -0.007 0.000 0.335 50 Y C -1.484 174.611 175.900 0.324 0.000 1.155 50 Y CA -1.563 56.815 58.100 0.464 0.000 1.046 50 Y CB 1.711 40.482 38.460 0.519 0.000 1.303 50 Y HN 1.149 nan 8.280 nan 0.000 0.460 51 V N 2.901 123.035 119.914 0.367 0.000 2.656 51 V HA 0.757 4.873 4.120 -0.008 0.000 0.307 51 V C -0.488 175.655 176.094 0.082 0.000 1.051 51 V CA 0.016 62.392 62.300 0.126 0.000 0.893 51 V CB 1.691 33.609 31.823 0.158 0.000 0.999 51 V HN 1.226 nan 8.190 nan 0.000 0.426 52 S N 5.323 120.923 115.700 -0.167 0.000 2.738 52 S HA 0.337 4.802 4.470 -0.008 0.000 0.284 52 S C 0.839 175.229 174.600 -0.349 0.000 1.146 52 S CA 0.214 58.001 58.200 -0.688 0.000 0.997 52 S CB 0.692 63.312 63.200 -0.966 0.000 1.081 52 S HN 1.185 nan 8.310 nan 0.000 0.553 53 Y N 0.463 120.483 120.300 -0.467 0.000 2.207 53 Y HA -0.039 4.506 4.550 -0.008 0.000 0.287 53 Y C 1.875 177.735 175.900 -0.067 0.000 1.156 53 Y CA 1.732 59.784 58.100 -0.080 0.000 1.182 53 Y CB -1.091 37.413 38.460 0.072 0.000 0.979 53 Y HN 0.458 nan 8.280 nan 0.000 0.521 54 S N -0.008 115.174 115.700 -0.863 0.000 2.607 54 S HA 0.204 4.670 4.470 -0.008 0.000 0.224 54 S C 1.737 176.116 174.600 -0.368 0.000 0.969 54 S CA 0.824 58.552 58.200 -0.785 0.000 0.927 54 S CB -0.644 62.187 63.200 -0.614 0.000 0.772 54 S HN 1.022 nan 8.310 nan 0.000 0.533 55 G N 1.705 110.349 108.800 -0.261 0.000 2.175 55 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.244 55 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.244 55 G C 0.283 175.074 174.900 -0.181 0.000 0.982 55 G CA 0.167 45.172 45.100 -0.158 0.000 0.641 55 G HN 0.811 nan 8.290 nan 0.000 0.527 56 S N 0.612 116.169 115.700 -0.239 0.000 2.562 56 S HA 0.577 5.042 4.470 -0.008 0.000 0.281 56 S C 0.386 174.721 174.600 -0.443 0.000 1.333 56 S CA 0.849 58.848 58.200 -0.335 0.000 1.052 56 S CB 1.525 64.528 63.200 -0.329 0.000 0.884 56 S HN 1.631 nan 8.310 nan 0.000 0.506 57 T N -0.197 113.958 114.554 -0.665 0.000 2.932 57 T HA 0.665 5.010 4.350 -0.008 0.000 0.289 57 T C -1.334 172.599 174.700 -1.277 0.000 1.039 57 T CA -0.777 60.849 62.100 -0.790 0.000 1.024 57 T CB 0.692 69.117 68.868 -0.739 0.000 1.090 57 T HN 0.658 nan 8.240 nan 0.000 0.496 58 Y N 0.216 120.001 120.300 -0.858 0.000 2.354 58 Y HA 0.562 5.108 4.550 -0.006 0.000 0.330 58 Y C -1.203 174.462 175.900 -0.392 0.000 1.011 58 Y CA -1.181 56.555 58.100 -0.606 0.000 1.099 58 Y CB 1.563 39.636 38.460 -0.645 0.000 1.179 58 Y HN 0.622 nan 8.280 nan 0.000 0.442 59 Y N 1.150 121.515 120.300 0.109 0.000 2.468 59 Y HA 0.303 4.849 4.550 -0.008 0.000 0.342 59 Y C 0.178 176.176 175.900 0.163 0.000 1.021 59 Y CA -1.954 56.236 58.100 0.149 0.000 1.079 59 Y CB 1.230 39.745 38.460 0.092 0.000 1.226 59 Y HN 0.545 nan 8.280 nan 0.000 0.460 60 N N 3.364 122.289 118.700 0.374 0.000 2.475 60 N HA 0.090 4.826 4.740 -0.008 0.000 0.267 60 N C -2.028 173.605 175.510 0.205 0.000 1.169 60 N CA -1.385 51.827 53.050 0.270 0.000 0.947 60 N CB 1.360 40.012 38.487 0.276 0.000 1.061 60 N HN 0.334 nan 8.380 nan 0.000 0.466 61 P HA -0.097 nan 4.420 nan 0.000 0.222 61 P C 1.189 178.548 177.300 0.100 0.000 1.147 61 P CA 0.999 64.171 63.100 0.119 0.000 0.790 61 P CB 0.152 31.910 31.700 0.098 0.000 0.780 62 S N -0.919 114.847 115.700 0.110 0.000 2.442 62 S HA -0.093 4.372 4.470 -0.008 0.000 0.236 62 S C 1.704 176.353 174.600 0.082 0.000 1.007 62 S CA 0.943 59.198 58.200 0.092 0.000 0.965 62 S CB -1.409 61.852 63.200 0.103 0.000 0.773 62 S HN 0.143 nan 8.310 nan 0.000 0.504 63 L N 0.279 121.557 121.223 0.090 0.000 2.509 63 L HA 0.234 4.570 4.340 -0.008 0.000 0.222 63 L C 0.312 177.202 176.870 0.033 0.000 1.123 63 L CA 0.026 54.903 54.840 0.063 0.000 0.856 63 L CB -0.534 41.563 42.059 0.065 0.000 0.985 63 L HN 0.217 nan 8.230 nan 0.000 0.456 64 K N 1.002 121.428 120.400 0.044 0.000 3.974 64 K HA -0.196 4.120 4.320 -0.008 0.000 0.280 64 K C 0.727 177.330 176.600 0.005 0.000 0.949 64 K CA 0.506 56.811 56.287 0.029 0.000 0.817 64 K CB -1.590 30.924 32.500 0.024 0.000 1.535 64 K HN 0.549 nan 8.250 nan 0.000 0.444 65 S N -1.678 114.022 115.700 0.000 0.000 3.521 65 S HA -0.315 4.150 4.470 -0.008 0.000 0.362 65 S C 0.600 175.150 174.600 -0.083 0.000 1.044 65 S CA 1.746 59.923 58.200 -0.038 0.000 1.091 65 S CB -0.927 62.270 63.200 -0.006 0.000 0.908 65 S HN 0.682 nan 8.310 nan 0.000 0.473 66 R N -0.756 119.685 120.500 -0.098 0.000 2.362 66 R HA 0.430 4.765 4.340 -0.008 0.000 0.227 66 R C 0.590 176.790 176.300 -0.166 0.000 0.905 66 R CA 0.549 56.587 56.100 -0.102 0.000 1.067 66 R CB 0.965 31.229 30.300 -0.061 0.000 1.078 66 R HN 0.497 nan 8.270 nan 0.000 0.516 67 V N 0.827 120.573 119.914 -0.281 0.000 2.630 67 V HA 0.457 4.572 4.120 -0.008 0.000 0.305 67 V C -0.872 174.835 176.094 -0.645 0.000 1.046 67 V CA -0.095 61.965 62.300 -0.400 0.000 0.934 67 V CB 2.080 33.689 31.823 -0.357 0.000 1.003 67 V HN 0.029 nan 8.190 nan 0.000 0.451 68 T N 7.525 121.859 114.554 -0.367 0.000 2.921 68 T HA 0.602 4.947 4.350 -0.008 0.000 0.297 68 T C -0.761 173.974 174.700 0.058 0.000 1.013 68 T CA -0.136 61.866 62.100 -0.163 0.000 0.990 68 T CB 1.195 70.022 68.868 -0.068 0.000 1.023 68 T HN 0.544 nan 8.240 nan 0.000 0.447 69 I N 3.136 123.906 120.570 0.334 0.000 2.436 69 I HA 0.577 4.742 4.170 -0.008 0.000 0.289 69 I C 0.063 176.382 176.117 0.337 0.000 1.010 69 I CA -0.562 60.989 61.300 0.418 0.000 1.098 69 I CB 1.893 40.272 38.000 0.632 0.000 1.266 69 I HN 0.741 nan 8.210 nan 0.000 0.434 70 S N 4.986 120.875 115.700 0.316 0.000 2.627 70 S HA 0.809 5.275 4.470 -0.008 0.000 0.283 70 S C -1.022 173.744 174.600 0.277 0.000 1.127 70 S CA -0.776 57.563 58.200 0.233 0.000 0.863 70 S CB 2.320 65.607 63.200 0.145 0.000 1.121 70 S HN 0.231 nan 8.310 nan 0.000 0.479 71 V N 1.458 121.489 119.914 0.194 0.000 2.555 71 V HA 0.552 4.667 4.120 -0.008 0.000 0.302 71 V C -0.991 175.171 176.094 0.113 0.000 1.038 71 V CA -0.542 61.866 62.300 0.180 0.000 0.887 71 V CB 1.809 33.716 31.823 0.140 0.000 0.991 71 V HN 1.041 nan 8.190 nan 0.000 0.434 72 D N 2.724 123.184 120.400 0.100 0.000 2.460 72 D HA 0.130 4.766 4.640 -0.008 0.000 0.268 72 D C 1.397 177.723 176.300 0.043 0.000 1.153 72 D CA 0.175 54.211 54.000 0.060 0.000 0.929 72 D CB 1.492 42.322 40.800 0.050 0.000 1.015 72 D HN 0.727 nan 8.370 nan 0.000 0.502 73 T N -0.671 113.908 114.554 0.041 0.000 2.778 73 T HA -0.242 4.103 4.350 -0.008 0.000 0.269 73 T C 1.856 176.570 174.700 0.023 0.000 1.050 73 T CA 1.777 63.897 62.100 0.034 0.000 1.137 73 T CB -0.257 68.636 68.868 0.042 0.000 0.860 73 T HN 0.235 nan 8.240 nan 0.000 0.468 74 S N 1.774 117.486 115.700 0.022 0.000 2.423 74 S HA -0.008 4.457 4.470 -0.008 0.000 0.231 74 S C 1.691 176.297 174.600 0.010 0.000 1.014 74 S CA 0.522 58.731 58.200 0.016 0.000 0.965 74 S CB -0.375 62.833 63.200 0.014 0.000 0.785 74 S HN 0.670 nan 8.310 nan 0.000 0.495 75 K N 1.295 121.700 120.400 0.009 0.000 2.455 75 K HA 0.269 4.585 4.320 -0.008 0.000 0.206 75 K C -0.130 176.465 176.600 -0.009 0.000 1.027 75 K CA -0.224 56.063 56.287 0.001 0.000 1.113 75 K CB -0.169 32.332 32.500 0.002 0.000 0.850 75 K HN 0.421 nan 8.250 nan 0.000 0.503 76 N N 2.636 121.330 118.700 -0.011 0.000 2.699 76 N HA -0.223 4.512 4.740 -0.008 0.000 0.256 76 N C -1.067 174.405 175.510 -0.063 0.000 0.993 76 N CA 0.662 53.688 53.050 -0.039 0.000 0.759 76 N CB -0.307 38.156 38.487 -0.040 0.000 0.906 76 N HN 0.455 nan 8.380 nan 0.000 0.541 77 R N -0.582 119.906 120.500 -0.021 0.000 2.734 77 R HA 0.631 4.966 4.340 -0.008 0.000 0.271 77 R C -1.075 175.316 176.300 0.152 0.000 1.021 77 R CA -0.936 55.174 56.100 0.016 0.000 0.893 77 R CB 0.918 31.209 30.300 -0.016 0.000 1.244 77 R HN 0.050 nan 8.270 nan 0.000 0.464 78 F N -1.142 118.774 119.950 -0.057 0.000 2.603 78 F HA 0.829 5.351 4.527 -0.008 0.000 0.317 78 F C -1.098 174.863 175.800 0.268 0.000 1.066 78 F CA -0.987 57.062 58.000 0.081 0.000 0.941 78 F CB 2.478 41.523 39.000 0.075 0.000 1.291 78 F HN 0.517 nan 8.300 nan 0.000 0.472 79 S N 1.425 117.332 115.700 0.344 0.000 2.671 79 S HA 0.790 5.255 4.470 -0.008 0.000 0.299 79 S C -1.736 172.980 174.600 0.194 0.000 1.116 79 S CA -0.728 57.601 58.200 0.215 0.000 0.912 79 S CB 2.074 65.313 63.200 0.065 0.000 1.130 79 S HN 0.798 nan 8.310 nan 0.000 0.501 80 L N 1.822 122.864 121.223 -0.301 0.000 2.386 80 L HA 0.704 5.039 4.340 -0.008 0.000 0.271 80 L C -1.052 175.571 176.870 -0.411 0.000 0.993 80 L CA -0.236 54.240 54.840 -0.606 0.000 0.819 80 L CB 1.543 42.602 42.059 -1.667 0.000 1.294 80 L HN 0.654 nan 8.230 nan 0.000 0.414 81 K N 4.782 125.016 120.400 -0.276 0.000 2.507 81 K HA 0.627 4.942 4.320 -0.008 0.000 0.252 81 K C -2.131 174.340 176.600 -0.214 0.000 0.943 81 K CA -0.708 55.446 56.287 -0.221 0.000 0.808 81 K CB 1.627 34.043 32.500 -0.140 0.000 1.142 81 K HN 0.632 nan 8.250 nan 0.000 0.426 82 L N 4.518 125.615 121.223 -0.210 0.000 2.372 82 L HA 0.419 4.754 4.340 -0.008 0.000 0.273 82 L C -1.097 175.698 176.870 -0.125 0.000 0.989 82 L CA -0.163 54.581 54.840 -0.161 0.000 0.841 82 L CB 1.259 43.228 42.059 -0.150 0.000 1.225 82 L HN 0.695 nan 8.230 nan 0.000 0.414 83 N N 2.008 120.647 118.700 -0.102 0.000 2.408 83 N HA 0.310 5.046 4.740 -0.008 0.000 0.260 83 N C 0.072 175.548 175.510 -0.057 0.000 1.242 83 N CA -0.016 52.987 53.050 -0.077 0.000 0.959 83 N CB 0.564 39.010 38.487 -0.069 0.000 1.201 83 N HN 0.667 nan 8.380 nan 0.000 0.511 84 S N -0.619 115.053 115.700 -0.047 0.000 3.378 84 S HA -0.139 4.327 4.470 -0.008 0.000 0.365 84 S C 0.194 174.779 174.600 -0.026 0.000 0.951 84 S CA 0.186 58.367 58.200 -0.032 0.000 1.274 84 S CB -2.059 61.126 63.200 -0.025 0.000 0.915 84 S HN 0.506 nan 8.310 nan 0.000 0.513 85 V N -0.469 119.426 119.914 -0.032 0.000 2.963 85 V HA 0.790 4.905 4.120 -0.008 0.000 0.306 85 V C 0.631 176.721 176.094 -0.008 0.000 1.077 85 V CA 0.280 62.569 62.300 -0.020 0.000 1.124 85 V CB 1.406 33.208 31.823 -0.035 0.000 0.987 85 V HN 0.806 nan 8.190 nan 0.000 0.487 86 T N 0.086 114.644 114.554 0.007 0.000 2.804 86 T HA 0.746 5.091 4.350 -0.008 0.000 0.290 86 T C 1.001 175.713 174.700 0.020 0.000 1.099 86 T CA -0.249 61.857 62.100 0.010 0.000 1.011 86 T CB 1.405 70.280 68.868 0.011 0.000 1.291 86 T HN 1.436 nan 8.240 nan 0.000 0.523 87 A N 0.523 123.355 122.820 0.019 0.000 1.986 87 A HA 0.127 4.443 4.320 -0.008 0.000 0.220 87 A C 2.497 180.101 177.584 0.034 0.000 1.171 87 A CA 2.343 54.394 52.037 0.024 0.000 0.640 87 A CB -1.606 17.405 19.000 0.018 0.000 0.811 87 A HN 1.509 nan 8.150 nan 0.000 0.451 88 A N -0.698 122.142 122.820 0.033 0.000 2.178 88 A HA -0.121 4.194 4.320 -0.008 0.000 0.218 88 A C 1.377 178.994 177.584 0.055 0.000 1.157 88 A CA 1.554 53.614 52.037 0.039 0.000 0.689 88 A CB -0.334 18.686 19.000 0.035 0.000 0.787 88 A HN 0.514 nan 8.150 nan 0.000 0.465 89 D N -0.665 119.778 120.400 0.071 0.000 2.349 89 D HA 0.041 4.676 4.640 -0.008 0.000 0.214 89 D C -0.061 176.346 176.300 0.179 0.000 1.063 89 D CA 0.315 54.393 54.000 0.129 0.000 0.847 89 D CB 0.060 40.931 40.800 0.119 0.000 0.933 89 D HN 0.186 nan 8.370 nan 0.000 0.513 90 T N 1.583 116.203 114.554 0.111 0.000 2.853 90 T HA 0.437 4.783 4.350 -0.008 0.000 0.298 90 T C 0.215 174.975 174.700 0.100 0.000 0.978 90 T CA 0.084 62.252 62.100 0.113 0.000 1.152 90 T CB 0.965 69.870 68.868 0.061 0.000 0.914 90 T HN 0.172 nan 8.240 nan 0.000 0.539 91 A N 3.006 125.913 122.820 0.144 0.000 2.489 91 A HA 0.548 4.863 4.320 -0.008 0.000 0.293 91 A C -1.150 176.451 177.584 0.027 0.000 1.004 91 A CA -0.807 51.230 52.037 -0.001 0.000 0.626 91 A CB 0.645 19.519 19.000 -0.211 0.000 1.345 91 A HN 0.560 nan 8.150 nan 0.000 0.447 92 V N 1.332 121.198 119.914 -0.080 0.000 2.461 92 V HA 0.405 4.520 4.120 -0.008 0.000 0.275 92 V C -0.996 174.955 176.094 -0.238 0.000 1.047 92 V CA 0.157 62.386 62.300 -0.119 0.000 0.955 92 V CB 0.429 32.128 31.823 -0.207 0.000 0.988 92 V HN 0.635 nan 8.190 nan 0.000 0.471 93 Y N 4.673 124.880 120.300 -0.155 0.000 2.330 93 Y HA 0.583 5.129 4.550 -0.007 0.000 0.336 93 Y C -0.253 175.653 175.900 0.009 0.000 1.036 93 Y CA -0.582 57.529 58.100 0.018 0.000 1.125 93 Y CB 1.194 39.698 38.460 0.073 0.000 1.194 93 Y HN 0.525 nan 8.280 nan 0.000 0.469 94 Y N 1.673 122.198 120.300 0.374 0.000 2.468 94 Y HA 0.575 5.121 4.550 -0.006 0.000 0.342 94 Y C 0.052 175.995 175.900 0.070 0.000 1.021 94 Y CA -1.236 57.023 58.100 0.265 0.000 1.079 94 Y CB 1.418 40.062 38.460 0.306 0.000 1.226 94 Y HN 0.687 nan 8.280 nan 0.000 0.460 95 c N 0.708 119.274 118.600 -0.055 0.000 2.454 95 c HA 1.044 5.610 4.570 -0.008 0.000 0.336 95 c C -0.136 173.806 174.090 -0.248 0.000 1.189 95 c CA -0.789 55.211 56.329 -0.548 0.000 1.877 95 c CB 0.483 42.333 42.510 -1.100 0.000 2.348 95 c HN 1.065 nan 8.230 nan 0.000 0.508 96 A N 1.798 124.473 122.820 -0.242 0.000 2.601 96 A HA 0.793 5.109 4.320 -0.008 0.000 0.291 96 A C -0.870 176.681 177.584 -0.054 0.000 1.075 96 A CA -0.737 51.095 52.037 -0.342 0.000 0.671 96 A CB 0.955 19.153 19.000 -1.337 0.000 1.277 96 A HN 1.059 nan 8.150 nan 0.000 0.417 97 R N 0.105 120.598 120.500 -0.011 0.000 2.539 97 R HA 0.208 4.544 4.340 -0.008 0.000 0.275 97 R C 0.913 177.125 176.300 -0.147 0.000 1.077 97 R CA -0.104 55.897 56.100 -0.165 0.000 1.097 97 R CB 0.328 30.539 30.300 -0.148 0.000 1.018 97 R HN 0.877 nan 8.270 nan 0.000 0.483 98 W N 4.019 125.111 121.300 -0.348 0.000 2.305 98 W HA -0.262 4.394 4.660 -0.006 0.000 0.308 98 W C 0.785 177.204 176.519 -0.167 0.000 1.226 98 W CA 2.201 59.418 57.345 -0.212 0.000 1.253 98 W CB -0.011 29.275 29.460 -0.289 0.000 1.146 98 W HN 0.767 nan 8.180 nan 0.000 0.507 99 D N -0.795 119.536 120.400 -0.115 0.000 2.351 99 D HA 0.043 4.678 4.640 -0.008 0.000 0.216 99 D C 2.080 178.251 176.300 -0.215 0.000 0.968 99 D CA 1.868 55.709 54.000 -0.264 0.000 0.899 99 D CB -0.739 40.017 40.800 -0.074 0.000 0.907 99 D HN 0.346 nan 8.370 nan 0.000 0.514 100 G N 0.372 109.092 108.800 -0.134 0.000 2.179 100 G HA2 -0.348 3.608 3.960 -0.008 0.000 0.260 100 G HA3 -0.348 3.608 3.960 -0.008 0.000 0.260 100 G C 0.932 175.927 174.900 0.159 0.000 0.977 100 G CA 0.502 45.627 45.100 0.041 0.000 0.641 100 G HN 0.261 nan 8.290 nan 0.000 0.533 101 D N -0.740 119.652 120.400 -0.012 0.000 2.144 101 D HA 0.024 4.660 4.640 -0.008 0.000 0.199 101 D C 0.392 176.501 176.300 -0.318 0.000 0.984 101 D CA 1.232 55.111 54.000 -0.202 0.000 0.834 101 D CB 0.051 40.670 40.800 -0.302 0.000 0.955 101 D HN 0.520 nan 8.370 nan 0.000 0.465 102 Y N -1.645 118.781 120.300 0.211 0.000 2.442 102 Y HA 0.350 4.897 4.550 -0.006 0.000 0.344 102 Y C -0.622 175.464 175.900 0.309 0.000 0.976 102 Y CA -1.080 57.180 58.100 0.268 0.000 1.040 102 Y CB 1.351 39.930 38.460 0.200 0.000 1.228 102 Y HN -0.237 nan 8.280 nan 0.000 0.451 103 W N 0.709 122.124 121.300 0.192 0.000 2.864 103 W HA 0.713 5.368 4.660 -0.008 0.000 0.343 103 W C 0.347 176.961 176.519 0.159 0.000 1.109 103 W CA -1.318 56.101 57.345 0.124 0.000 1.192 103 W CB 1.444 30.903 29.460 -0.001 0.000 1.426 103 W HN 0.690 nan 8.180 nan 0.000 0.529 104 G N 0.257 109.290 108.800 0.387 0.000 2.588 104 G HA2 0.292 4.247 3.960 -0.008 0.000 0.278 104 G HA3 0.292 4.247 3.960 -0.008 0.000 0.278 104 G C 0.372 175.504 174.900 0.388 0.000 1.307 104 G CA -0.435 44.838 45.100 0.289 0.000 1.016 104 G HN 0.603 nan 8.290 nan 0.000 0.503 105 Q N -0.990 118.975 119.800 0.276 0.000 2.424 105 Q HA 0.363 4.698 4.340 -0.008 0.000 0.204 105 Q C 0.968 177.129 176.000 0.268 0.000 0.933 105 Q CA 0.313 56.280 55.803 0.274 0.000 0.929 105 Q CB 0.192 29.023 28.738 0.156 0.000 1.037 105 Q HN 1.321 nan 8.270 nan 0.000 0.511 106 G N 1.451 110.338 108.800 0.146 0.000 2.719 106 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.686 106 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.686 106 G C -1.346 173.477 174.900 -0.128 0.000 1.201 106 G CA -0.379 44.550 45.100 -0.285 0.000 0.768 106 G HN 0.358 nan 8.290 nan 0.000 0.629 107 I N 1.576 122.086 120.570 -0.100 0.000 2.499 107 I HA 0.608 4.773 4.170 -0.008 0.000 0.288 107 I C -0.082 176.044 176.117 0.016 0.000 1.048 107 I CA -1.357 59.937 61.300 -0.012 0.000 1.062 107 I CB 1.380 39.400 38.000 0.033 0.000 1.238 107 I HN 0.814 nan 8.210 nan 0.000 0.426 108 L N 8.956 130.183 121.223 0.007 0.000 2.410 108 L HA 0.402 4.737 4.340 -0.008 0.000 0.273 108 L C -1.113 175.787 176.870 0.051 0.000 1.144 108 L CA 0.397 55.258 54.840 0.035 0.000 0.863 108 L CB 1.061 43.129 42.059 0.015 0.000 1.140 108 L HN 0.382 nan 8.230 nan 0.000 0.463 109 V N 4.742 124.721 119.914 0.109 0.000 2.407 109 V HA 0.435 4.550 4.120 -0.008 0.000 0.291 109 V C -0.053 176.083 176.094 0.071 0.000 1.018 109 V CA -0.482 61.848 62.300 0.051 0.000 0.842 109 V CB 1.592 33.390 31.823 -0.042 0.000 0.996 109 V HN 0.861 nan 8.190 nan 0.000 0.426 110 T N 4.508 119.078 114.554 0.026 0.000 2.771 110 T HA 0.488 4.833 4.350 -0.008 0.000 0.281 110 T C -0.204 174.502 174.700 0.009 0.000 0.982 110 T CA -0.372 61.744 62.100 0.026 0.000 0.978 110 T CB 1.584 70.463 68.868 0.017 0.000 0.930 110 T HN 0.307 nan 8.240 nan 0.000 0.447 111 V N 4.393 124.317 119.914 0.017 0.000 2.348 111 V HA 0.370 4.485 4.120 -0.008 0.000 0.270 111 V C 0.489 176.586 176.094 0.005 0.000 1.037 111 V CA -0.808 61.495 62.300 0.004 0.000 0.872 111 V CB 0.762 32.590 31.823 0.009 0.000 1.002 111 V HN 1.034 nan 8.190 nan 0.000 0.464 112 S N 3.508 119.207 115.700 -0.002 0.000 2.422 112 S HA 0.499 4.965 4.470 -0.008 0.000 0.298 112 S C 0.386 174.984 174.600 -0.003 0.000 1.118 112 S CA -0.525 57.675 58.200 -0.001 0.000 1.083 112 S CB 1.160 64.359 63.200 -0.003 0.000 0.971 112 S HN 0.868 nan 8.310 nan 0.000 0.478 113 S N 0.000 115.700 115.700 -0.000 0.000 2.498 113 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 113 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 113 S CB 0.000 63.201 63.200 0.001 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517