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 1shm_1_E DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASGATGST YDMGWFRQAP GKERESVAAI DATA SEQUENCE WGSAGTYYAS SVRGRFTISR DNAKKTVYLQ LKPEDTAVYT cGAGRISWVT DATA SEQUENCE WWGQGTQVTV SS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.892 176.094 -0.336 0.000 1.182 2 V CA 0.000 61.927 62.300 -0.622 0.000 1.235 2 V CB 0.000 30.972 31.823 -1.418 0.000 1.184 3 Q N 3.742 123.391 119.800 -0.253 0.000 2.337 3 Q HA 0.795 5.134 4.340 -0.002 0.000 0.270 3 Q C -1.709 174.225 176.000 -0.110 0.000 1.043 3 Q CA -0.689 55.035 55.803 -0.133 0.000 0.794 3 Q CB 2.779 31.459 28.738 -0.097 0.000 1.281 3 Q HN 0.673 nan 8.270 nan 0.000 0.446 4 L N 2.386 123.576 121.223 -0.054 0.000 2.385 4 L HA 0.541 4.880 4.340 -0.002 0.000 0.273 4 L C -0.839 176.030 176.870 -0.002 0.000 0.990 4 L CA -0.767 54.052 54.840 -0.036 0.000 0.821 4 L CB 2.179 44.217 42.059 -0.034 0.000 1.279 4 L HN 0.499 nan 8.230 nan 0.000 0.412 5 Q N 2.041 121.845 119.800 0.006 0.000 2.285 5 Q HA 0.423 4.762 4.340 -0.002 0.000 0.269 5 Q C -1.401 174.642 176.000 0.071 0.000 1.030 5 Q CA -0.485 55.342 55.803 0.039 0.000 0.788 5 Q CB 2.242 31.000 28.738 0.034 0.000 1.266 5 Q HN 0.510 nan 8.270 nan 0.000 0.438 6 E N 1.044 121.315 120.200 0.119 0.000 2.283 6 E HA 0.733 5.082 4.350 -0.002 0.000 0.271 6 E C -0.843 175.868 176.600 0.185 0.000 1.031 6 E CA -0.234 56.300 56.400 0.222 0.000 0.868 6 E CB 1.636 31.530 29.700 0.324 0.000 1.094 6 E HN 0.667 nan 8.360 nan 0.000 0.401 7 S N -0.434 115.388 115.700 0.202 0.000 2.672 7 S HA 0.700 5.168 4.470 -0.002 0.000 0.271 7 S C 0.545 175.204 174.600 0.099 0.000 1.171 7 S CA -0.417 57.861 58.200 0.128 0.000 0.817 7 S CB 1.310 64.570 63.200 0.099 0.000 1.150 7 S HN 1.015 nan 8.310 nan 0.000 0.478 8 G N -0.622 108.208 108.800 0.050 0.000 2.176 8 G HA2 0.047 4.005 3.960 -0.002 0.000 0.232 8 G HA3 0.047 4.005 3.960 -0.002 0.000 0.232 8 G C 0.725 175.594 174.900 -0.051 0.000 0.986 8 G CA 0.267 45.367 45.100 0.000 0.000 0.643 8 G HN 1.537 nan 8.290 nan 0.000 0.522 9 G N -0.691 108.092 108.800 -0.028 0.000 2.621 9 G HA2 0.820 4.779 3.960 -0.002 0.000 0.271 9 G HA3 0.820 4.779 3.960 -0.002 0.000 0.271 9 G C 0.633 175.514 174.900 -0.031 0.000 1.236 9 G CA 0.823 45.892 45.100 -0.051 0.000 0.958 9 G HN 1.764 nan 8.290 nan 0.000 0.512 10 G N -1.916 106.866 108.800 -0.029 0.000 2.351 10 G HA2 0.430 4.388 3.960 -0.002 0.000 0.279 10 G HA3 0.430 4.388 3.960 -0.002 0.000 0.279 10 G C -1.855 173.037 174.900 -0.013 0.000 1.297 10 G CA -0.445 44.647 45.100 -0.014 0.000 0.886 10 G HN 1.134 nan 8.290 nan 0.000 0.493 11 L N 0.408 121.626 121.223 -0.008 0.000 2.296 11 L HA 0.878 5.217 4.340 -0.002 0.000 0.286 11 L C -0.433 176.430 176.870 -0.011 0.000 1.023 11 L CA -0.837 54.001 54.840 -0.002 0.000 0.812 11 L CB 1.535 43.597 42.059 0.005 0.000 1.223 11 L HN 0.920 nan 8.230 nan 0.000 0.421 12 V N 4.959 124.866 119.914 -0.012 0.000 2.971 12 V HA 0.404 4.522 4.120 -0.002 0.000 0.309 12 V C -0.725 175.365 176.094 -0.007 0.000 1.130 12 V CA -0.553 61.736 62.300 -0.018 0.000 0.964 12 V CB 2.245 34.045 31.823 -0.038 0.000 1.029 12 V HN 0.909 nan 8.190 nan 0.000 0.427 13 Q N 3.447 123.243 119.800 -0.006 0.000 2.340 13 Q HA 0.636 4.975 4.340 -0.002 0.000 0.249 13 Q C 0.236 176.238 176.000 0.003 0.000 0.957 13 Q CA 0.164 55.967 55.803 0.000 0.000 0.882 13 Q CB 1.401 30.138 28.738 -0.001 0.000 1.235 13 Q HN 1.163 nan 8.270 nan 0.000 0.439 14 A N 2.365 125.192 122.820 0.011 0.000 2.561 14 A HA 0.379 4.698 4.320 -0.002 0.000 0.234 14 A C 1.134 178.725 177.584 0.011 0.000 1.055 14 A CA 0.785 52.832 52.037 0.016 0.000 0.756 14 A CB -0.585 18.427 19.000 0.020 0.000 0.986 14 A HN 1.270 nan 8.150 nan 0.000 0.505 15 G N 1.296 110.105 108.800 0.015 0.000 2.284 15 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.230 15 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.230 15 G C 1.035 175.936 174.900 0.003 0.000 1.021 15 G CA 0.475 45.581 45.100 0.010 0.000 0.619 15 G HN 1.980 nan 8.290 nan 0.000 0.510 16 G N -0.125 108.672 108.800 -0.004 0.000 2.621 16 G HA2 0.596 4.555 3.960 -0.002 0.000 0.271 16 G HA3 0.596 4.555 3.960 -0.002 0.000 0.271 16 G C 0.060 174.941 174.900 -0.032 0.000 1.236 16 G CA 0.880 45.968 45.100 -0.019 0.000 0.958 16 G HN 1.040 nan 8.290 nan 0.000 0.512 17 S N -1.594 114.073 115.700 -0.055 0.000 2.634 17 S HA 0.762 5.231 4.470 -0.002 0.000 0.296 17 S C -0.659 173.866 174.600 -0.125 0.000 1.104 17 S CA -0.465 57.679 58.200 -0.093 0.000 0.920 17 S CB 1.719 64.869 63.200 -0.084 0.000 1.111 17 S HN 0.468 nan 8.310 nan 0.000 0.493 18 L N 0.885 121.993 121.223 -0.191 0.000 2.409 18 L HA 0.647 4.986 4.340 -0.002 0.000 0.255 18 L C -0.586 176.142 176.870 -0.236 0.000 1.027 18 L CA -0.746 53.972 54.840 -0.204 0.000 0.834 18 L CB 2.208 44.114 42.059 -0.256 0.000 1.426 18 L HN 0.495 nan 8.230 nan 0.000 0.411 19 R N 1.658 122.046 120.500 -0.187 0.000 2.435 19 R HA 0.580 4.919 4.340 -0.002 0.000 0.308 19 R C -1.487 174.727 176.300 -0.144 0.000 0.975 19 R CA -0.541 55.458 56.100 -0.169 0.000 0.867 19 R CB 1.022 31.267 30.300 -0.091 0.000 1.171 19 R HN 0.536 nan 8.270 nan 0.000 0.470 20 L N 2.268 123.322 121.223 -0.282 0.000 2.418 20 L HA 0.409 4.748 4.340 -0.002 0.000 0.265 20 L C 0.053 176.938 176.870 0.026 0.000 1.143 20 L CA -0.375 54.307 54.840 -0.262 0.000 0.809 20 L CB 1.671 43.257 42.059 -0.788 0.000 1.124 20 L HN 0.594 nan 8.230 nan 0.000 0.456 21 S N 0.530 116.354 115.700 0.207 0.000 2.521 21 S HA 0.395 4.864 4.470 -0.002 0.000 0.295 21 S C -1.130 173.678 174.600 0.347 0.000 1.098 21 S CA -0.541 57.794 58.200 0.224 0.000 0.999 21 S CB 1.908 65.201 63.200 0.154 0.000 1.034 21 S HN 0.697 nan 8.310 nan 0.000 0.483 22 c N 3.947 122.681 118.600 0.222 0.000 2.356 22 c HA 0.802 5.371 4.570 -0.002 0.000 0.324 22 c C 0.269 174.363 174.090 0.006 0.000 1.167 22 c CA -0.474 55.902 56.329 0.079 0.000 1.420 22 c CB -1.342 41.066 42.510 -0.169 0.000 2.036 22 c HN 0.960 nan 8.230 nan 0.000 0.435 23 A N 4.635 127.465 122.820 0.018 0.000 2.328 23 A HA 0.800 5.119 4.320 -0.002 0.000 0.284 23 A C 0.198 177.786 177.584 0.007 0.000 1.160 23 A CA 0.110 52.157 52.037 0.017 0.000 0.818 23 A CB 0.577 19.585 19.000 0.014 0.000 1.087 23 A HN 1.723 nan 8.150 nan 0.000 0.504 24 A N 2.193 125.020 122.820 0.012 0.000 2.342 24 A HA 0.756 5.075 4.320 -0.002 0.000 0.323 24 A C 0.080 177.577 177.584 -0.145 0.000 1.125 24 A CA -0.079 51.927 52.037 -0.052 0.000 0.785 24 A CB 1.015 20.032 19.000 0.029 0.000 1.221 24 A HN 1.773 nan 8.150 nan 0.000 0.463 25 S N 1.187 116.775 115.700 -0.186 0.000 2.519 25 S HA 0.803 5.272 4.470 -0.002 0.000 0.309 25 S C 0.195 174.603 174.600 -0.321 0.000 1.100 25 S CA -0.097 57.969 58.200 -0.224 0.000 1.059 25 S CB 0.836 63.936 63.200 -0.167 0.000 1.008 25 S HN 2.670 nan 8.310 nan 0.000 0.478 26 G N 1.568 110.151 108.800 -0.362 0.000 2.731 26 G HA2 0.345 4.304 3.960 -0.002 0.000 0.686 26 G HA3 0.345 4.304 3.960 -0.002 0.000 0.686 26 G C 0.437 174.954 174.900 -0.639 0.000 1.395 26 G CA -0.178 44.638 45.100 -0.473 0.000 0.870 26 G HN 2.390 nan 8.290 nan 0.000 0.591 27 A N -0.402 121.930 122.820 -0.813 0.000 2.822 27 A HA 0.107 4.426 4.320 -0.002 0.000 0.287 27 A C 1.738 178.898 177.584 -0.707 0.000 1.479 27 A CA 2.670 53.983 52.037 -1.208 0.000 0.779 27 A CB -2.205 16.108 19.000 -1.145 0.000 1.022 27 A HN 2.817 nan 8.150 nan 0.000 0.532 28 T N -2.740 111.410 114.554 -0.673 0.000 3.044 28 T HA 0.497 4.845 4.350 -0.002 0.000 0.260 28 T C 1.070 175.351 174.700 -0.699 0.000 1.019 28 T CA 0.803 62.206 62.100 -1.160 0.000 0.921 28 T CB 0.279 68.479 68.868 -1.114 0.000 1.053 28 T HN 1.760 nan 8.240 nan 0.000 0.533 29 G N 1.564 110.282 108.800 -0.138 0.000 2.636 29 G HA2 0.333 4.292 3.960 -0.002 0.000 0.246 29 G HA3 0.333 4.292 3.960 -0.002 0.000 0.246 29 G C 1.140 176.145 174.900 0.174 0.000 1.216 29 G CA 0.014 45.154 45.100 0.066 0.000 0.854 29 G HN 0.364 nan 8.290 nan 0.000 0.572 30 S N -0.850 114.928 115.700 0.131 0.000 2.400 30 S HA -0.205 4.264 4.470 -0.002 0.000 0.232 30 S C 2.071 176.773 174.600 0.169 0.000 1.025 30 S CA 1.940 60.242 58.200 0.169 0.000 0.993 30 S CB -0.667 62.593 63.200 0.100 0.000 0.808 30 S HN 0.938 nan 8.310 nan 0.000 0.478 31 T N -2.404 112.199 114.554 0.081 0.000 3.129 31 T HA 0.251 4.600 4.350 -0.002 0.000 0.251 31 T C 0.212 174.897 174.700 -0.025 0.000 1.117 31 T CA -0.384 61.706 62.100 -0.017 0.000 1.034 31 T CB -0.594 68.195 68.868 -0.132 0.000 0.968 31 T HN 0.424 nan 8.240 nan 0.000 0.526 32 Y N 1.643 122.081 120.300 0.229 0.000 2.335 32 Y HA 0.504 5.052 4.550 -0.003 0.000 0.323 32 Y C 0.437 176.542 175.900 0.341 0.000 1.224 32 Y CA -1.006 57.279 58.100 0.307 0.000 1.241 32 Y CB 0.836 39.513 38.460 0.360 0.000 1.235 32 Y HN 0.128 nan 8.280 nan 0.000 0.492 33 D N 2.223 122.882 120.400 0.432 0.000 2.340 33 D HA 0.440 5.079 4.640 -0.002 0.000 0.240 33 D C -0.655 175.824 176.300 0.298 0.000 1.001 33 D CA -0.387 53.724 54.000 0.186 0.000 0.888 33 D CB 1.903 42.633 40.800 -0.117 0.000 1.310 33 D HN 0.321 nan 8.370 nan 0.000 0.474 34 M N 0.895 120.539 119.600 0.074 0.000 2.326 34 M HA 0.476 4.954 4.480 -0.002 0.000 0.306 34 M C -0.003 176.373 176.300 0.126 0.000 1.054 34 M CA -0.648 54.701 55.300 0.080 0.000 0.922 34 M CB 2.055 34.528 32.600 -0.211 0.000 1.632 34 M HN 0.394 nan 8.290 nan 0.000 0.436 35 G N 1.566 110.497 108.800 0.217 0.000 2.482 35 G HA2 0.681 4.640 3.960 -0.002 0.000 0.317 35 G HA3 0.681 4.640 3.960 -0.002 0.000 0.317 35 G C -2.285 172.526 174.900 -0.149 0.000 1.241 35 G CA -0.412 44.756 45.100 0.114 0.000 0.967 35 G HN 0.710 nan 8.290 nan 0.000 0.482 36 W N 0.567 121.799 121.300 -0.114 0.000 2.469 36 W HA 0.699 5.357 4.660 -0.002 0.000 0.320 36 W C -0.774 175.612 176.519 -0.222 0.000 1.086 36 W CA -0.420 56.947 57.345 0.036 0.000 1.211 36 W CB 1.775 31.315 29.460 0.133 0.000 1.298 36 W HN 0.290 nan 8.180 nan 0.000 0.525 37 F N 1.746 121.976 119.950 0.467 0.000 2.620 37 F HA 0.664 5.191 4.527 -0.001 0.000 0.320 37 F C -0.029 175.854 175.800 0.139 0.000 1.069 37 F CA -1.529 56.647 58.000 0.294 0.000 0.953 37 F CB 1.953 41.136 39.000 0.305 0.000 1.322 37 F HN 0.219 nan 8.300 nan 0.000 0.479 38 R N 1.153 121.735 120.500 0.136 0.000 2.626 38 R HA 0.656 4.995 4.340 -0.002 0.000 0.274 38 R C -1.973 174.266 176.300 -0.102 0.000 1.031 38 R CA -0.938 55.017 56.100 -0.241 0.000 0.898 38 R CB 2.368 32.205 30.300 -0.770 0.000 1.222 38 R HN 0.759 nan 8.270 nan 0.000 0.455 39 Q N 2.595 122.324 119.800 -0.118 0.000 2.269 39 Q HA 0.557 4.895 4.340 -0.002 0.000 0.263 39 Q C -1.602 174.373 176.000 -0.042 0.000 0.983 39 Q CA -0.600 55.168 55.803 -0.059 0.000 0.777 39 Q CB 2.379 31.082 28.738 -0.058 0.000 1.273 39 Q HN 0.864 nan 8.270 nan 0.000 0.440 40 A N 4.641 127.448 122.820 -0.022 0.000 2.304 40 A HA 0.684 5.003 4.320 -0.002 0.000 0.301 40 A C -2.416 175.167 177.584 -0.001 0.000 1.132 40 A CA -1.484 50.555 52.037 0.002 0.000 0.819 40 A CB 0.208 19.217 19.000 0.016 0.000 1.094 40 A HN 0.586 nan 8.150 nan 0.000 0.492 41 P HA 0.236 nan 4.420 nan 0.000 0.261 41 P C 0.985 178.283 177.300 -0.003 0.000 1.183 41 P CA 2.013 65.112 63.100 -0.001 0.000 0.761 41 P CB 0.529 32.233 31.700 0.007 0.000 0.785 42 G N 1.957 110.751 108.800 -0.010 0.000 2.176 42 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.253 42 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.253 42 G C 0.084 174.978 174.900 -0.010 0.000 0.979 42 G CA -0.059 45.036 45.100 -0.010 0.000 0.641 42 G HN 0.541 nan 8.290 nan 0.000 0.530 43 K N 0.291 120.684 120.400 -0.011 0.000 2.295 43 K HA 0.560 4.879 4.320 -0.002 0.000 0.239 43 K C -0.080 176.508 176.600 -0.019 0.000 0.991 43 K CA -0.857 55.424 56.287 -0.010 0.000 0.845 43 K CB 1.686 34.185 32.500 -0.002 0.000 1.197 43 K HN 0.253 nan 8.250 nan 0.000 0.441 44 E N 1.415 121.607 120.200 -0.015 0.000 2.366 44 E HA 0.052 4.400 4.350 -0.002 0.000 0.266 44 E C -0.356 176.237 176.600 -0.012 0.000 1.051 44 E CA -0.239 56.149 56.400 -0.021 0.000 0.884 44 E CB 0.967 30.661 29.700 -0.010 0.000 1.006 44 E HN 0.228 nan 8.360 nan 0.000 0.417 45 R N 2.270 122.753 120.500 -0.029 0.000 2.570 45 R HA -0.024 4.315 4.340 -0.002 0.000 0.277 45 R C -0.280 176.069 176.300 0.083 0.000 1.039 45 R CA 0.318 56.417 56.100 -0.000 0.000 1.065 45 R CB 0.400 30.655 30.300 -0.074 0.000 0.964 45 R HN 0.559 nan 8.270 nan 0.000 0.428 46 E N 2.253 122.538 120.200 0.140 0.000 2.277 46 E HA 0.337 4.686 4.350 -0.002 0.000 0.266 46 E C -1.078 175.708 176.600 0.309 0.000 0.901 46 E CA -1.086 55.428 56.400 0.191 0.000 0.782 46 E CB 1.685 31.452 29.700 0.111 0.000 1.228 46 E HN 0.393 nan 8.360 nan 0.000 0.424 47 S N 0.853 116.735 115.700 0.303 0.000 2.579 47 S HA 0.104 4.573 4.470 -0.002 0.000 0.275 47 S C 0.536 175.172 174.600 0.060 0.000 1.345 47 S CA -0.563 57.706 58.200 0.114 0.000 1.031 47 S CB 1.388 64.667 63.200 0.131 0.000 0.892 47 S HN 0.486 nan 8.310 nan 0.000 0.529 48 V N 0.520 120.432 119.914 -0.004 0.000 3.054 48 V HA 0.569 4.687 4.120 -0.002 0.000 0.227 48 V C 0.460 176.656 176.094 0.170 0.000 1.252 48 V CA 0.940 63.335 62.300 0.158 0.000 1.279 48 V CB -0.019 31.997 31.823 0.321 0.000 1.118 48 V HN 0.929 nan 8.190 nan 0.000 0.504 49 A N -0.845 122.033 122.820 0.096 0.000 2.610 49 A HA 0.958 5.277 4.320 -0.002 0.000 0.291 49 A C -1.266 176.301 177.584 -0.029 0.000 1.086 49 A CA 0.100 52.135 52.037 -0.002 0.000 0.677 49 A CB 1.606 20.630 19.000 0.039 0.000 1.278 49 A HN 1.026 nan 8.150 nan 0.000 0.414 50 A N -0.172 122.604 122.820 -0.075 0.000 2.609 50 A HA 0.914 5.232 4.320 -0.002 0.000 0.291 50 A C -0.811 176.785 177.584 0.019 0.000 1.096 50 A CA 0.147 52.184 52.037 0.001 0.000 0.684 50 A CB 0.860 19.828 19.000 -0.053 0.000 1.282 50 A HN 2.012 nan 8.150 nan 0.000 0.412 51 I N -2.425 118.133 120.570 -0.020 0.000 3.747 51 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 51 I C -0.606 175.440 176.117 -0.119 0.000 1.173 51 I CA -0.681 60.574 61.300 -0.075 0.000 1.233 51 I CB 1.267 39.171 38.000 -0.159 0.000 1.254 51 I HN 0.838 nan 8.210 nan 0.000 0.419 52 W N -0.367 120.985 121.300 0.086 0.000 3.178 52 W HA 0.312 4.971 4.660 -0.002 0.000 0.241 52 W C 1.931 178.485 176.519 0.059 0.000 1.122 52 W CA 0.664 58.055 57.345 0.076 0.000 1.595 52 W CB -0.169 29.346 29.460 0.091 0.000 0.918 52 W HN 0.532 nan 8.180 nan 0.000 0.700 53 G N 0.380 109.349 108.800 0.282 0.000 2.414 53 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 53 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 53 G C 1.521 176.489 174.900 0.113 0.000 1.188 53 G CA 1.717 46.921 45.100 0.172 0.000 0.783 53 G HN 0.216 nan 8.290 nan 0.000 0.537 54 S N -0.587 115.161 115.700 0.081 0.000 2.503 54 S HA 0.455 4.924 4.470 -0.002 0.000 0.217 54 S C 1.779 176.393 174.600 0.024 0.000 0.999 54 S CA 1.139 59.364 58.200 0.041 0.000 0.914 54 S CB 0.153 63.364 63.200 0.019 0.000 0.782 54 S HN 1.676 nan 8.310 nan 0.000 0.520 55 A N 0.433 123.268 122.820 0.024 0.000 2.861 55 A HA -0.033 4.285 4.320 -0.002 0.000 0.261 55 A C 0.901 178.449 177.584 -0.059 0.000 1.351 55 A CA 0.722 52.751 52.037 -0.012 0.000 0.904 55 A CB -2.532 16.477 19.000 0.015 0.000 1.076 55 A HN 1.458 nan 8.150 nan 0.000 0.729 56 G N 0.380 109.131 108.800 -0.082 0.000 2.365 56 G HA2 0.524 4.483 3.960 -0.002 0.000 0.249 56 G HA3 0.524 4.483 3.960 -0.002 0.000 0.249 56 G C 0.315 175.016 174.900 -0.332 0.000 1.288 56 G CA 0.879 45.865 45.100 -0.191 0.000 0.887 56 G HN 1.569 nan 8.290 nan 0.000 0.524 57 T N -0.451 113.842 114.554 -0.434 0.000 2.945 57 T HA 0.689 5.037 4.350 -0.002 0.000 0.286 57 T C -0.930 173.262 174.700 -0.845 0.000 1.025 57 T CA -0.732 61.076 62.100 -0.487 0.000 1.039 57 T CB 1.531 70.239 68.868 -0.266 0.000 1.068 57 T HN 0.428 nan 8.240 nan 0.000 0.497 58 Y N -0.489 119.582 120.300 -0.380 0.000 2.492 58 Y HA 0.645 5.195 4.550 -0.001 0.000 0.346 58 Y C -0.997 174.604 175.900 -0.499 0.000 0.997 58 Y CA -1.284 56.645 58.100 -0.285 0.000 1.025 58 Y CB 1.793 40.127 38.460 -0.210 0.000 1.263 58 Y HN 0.685 nan 8.280 nan 0.000 0.454 59 Y N 0.373 120.751 120.300 0.130 0.000 2.576 59 Y HA 0.770 5.318 4.550 -0.002 0.000 0.346 59 Y C -0.017 175.926 175.900 0.071 0.000 1.018 59 Y CA -1.529 56.624 58.100 0.088 0.000 1.050 59 Y CB 1.870 40.358 38.460 0.047 0.000 1.280 59 Y HN 0.724 nan 8.280 nan 0.000 0.474 60 A N 0.500 123.453 122.820 0.222 0.000 2.316 60 A HA 0.380 4.698 4.320 -0.002 0.000 0.284 60 A C 1.238 178.881 177.584 0.097 0.000 1.115 60 A CA 0.134 52.250 52.037 0.132 0.000 0.812 60 A CB 0.759 19.819 19.000 0.100 0.000 1.064 60 A HN 0.847 nan 8.150 nan 0.000 0.489 61 S N 0.531 116.265 115.700 0.057 0.000 2.419 61 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 61 S C 2.071 176.653 174.600 -0.030 0.000 1.016 61 S CA 2.070 60.279 58.200 0.016 0.000 0.974 61 S CB -0.510 62.699 63.200 0.015 0.000 0.786 61 S HN 1.232 nan 8.310 nan 0.000 0.492 62 S N 0.647 116.327 115.700 -0.034 0.000 2.474 62 S HA -0.038 4.431 4.470 -0.002 0.000 0.235 62 S C 1.369 175.854 174.600 -0.191 0.000 0.997 62 S CA 0.923 59.075 58.200 -0.080 0.000 0.949 62 S CB -0.311 62.859 63.200 -0.050 0.000 0.766 62 S HN 0.703 nan 8.310 nan 0.000 0.517 63 V N -2.838 116.939 119.914 -0.229 0.000 3.346 63 V HA 0.471 4.589 4.120 -0.002 0.000 0.309 63 V C 0.454 176.349 176.094 -0.332 0.000 1.457 63 V CA -0.778 61.233 62.300 -0.481 0.000 1.069 63 V CB -0.736 30.679 31.823 -0.681 0.000 0.944 63 V HN 0.242 nan 8.190 nan 0.000 0.449 64 R N 1.284 121.655 120.500 -0.215 0.000 2.449 64 R HA 0.466 4.805 4.340 -0.002 0.000 0.296 64 R C 1.474 177.644 176.300 -0.217 0.000 1.047 64 R CA 1.222 57.176 56.100 -0.243 0.000 1.018 64 R CB 0.491 30.706 30.300 -0.141 0.000 0.962 64 R HN 0.797 nan 8.270 nan 0.000 0.428 65 G N 3.562 112.211 108.800 -0.253 0.000 2.205 65 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.261 65 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.261 65 G C 0.785 175.626 174.900 -0.097 0.000 0.980 65 G CA 0.582 45.588 45.100 -0.157 0.000 0.632 65 G HN 0.669 nan 8.290 nan 0.000 0.533 66 R N -1.338 119.106 120.500 -0.093 0.000 2.225 66 R HA 0.424 4.763 4.340 -0.002 0.000 0.194 66 R C 0.295 176.788 176.300 0.322 0.000 0.949 66 R CA 0.317 56.449 56.100 0.053 0.000 1.088 66 R CB 0.336 30.628 30.300 -0.014 0.000 1.106 66 R HN 0.254 nan 8.270 nan 0.000 0.566 67 F N 0.880 120.778 119.950 -0.088 0.000 2.492 67 F HA 0.480 5.005 4.527 -0.003 0.000 0.327 67 F C 0.136 175.920 175.800 -0.026 0.000 1.079 67 F CA -1.476 56.506 58.000 -0.030 0.000 0.967 67 F CB 1.969 41.002 39.000 0.056 0.000 1.169 67 F HN -0.289 nan 8.300 nan 0.000 0.472 68 T N 4.012 118.706 114.554 0.233 0.000 2.841 68 T HA 0.518 4.866 4.350 -0.002 0.000 0.285 68 T C -0.594 174.269 174.700 0.271 0.000 0.991 68 T CA -0.402 61.850 62.100 0.254 0.000 0.966 68 T CB 1.647 70.584 68.868 0.114 0.000 0.962 68 T HN 0.492 nan 8.240 nan 0.000 0.438 69 I N 3.440 124.225 120.570 0.358 0.000 2.437 69 I HA 0.704 4.873 4.170 -0.002 0.000 0.298 69 I C -0.084 176.124 176.117 0.152 0.000 0.984 69 I CA 0.016 61.438 61.300 0.203 0.000 1.214 69 I CB 0.930 39.002 38.000 0.120 0.000 1.365 69 I HN 0.813 nan 8.210 nan 0.000 0.469 70 S N 6.075 121.873 115.700 0.164 0.000 2.625 70 S HA 0.855 5.324 4.470 -0.002 0.000 0.271 70 S C -1.037 173.659 174.600 0.159 0.000 1.161 70 S CA -1.018 57.268 58.200 0.143 0.000 0.820 70 S CB 2.136 65.428 63.200 0.154 0.000 1.137 70 S HN 0.837 nan 8.310 nan 0.000 0.470 71 R N -0.168 120.405 120.500 0.123 0.000 2.707 71 R HA 0.788 5.126 4.340 -0.002 0.000 0.272 71 R C -2.302 174.128 176.300 0.217 0.000 1.011 71 R CA -0.524 55.623 56.100 0.078 0.000 0.893 71 R CB 1.125 31.281 30.300 -0.241 0.000 1.233 71 R HN 0.573 nan 8.270 nan 0.000 0.464 72 D N 0.897 121.482 120.400 0.308 0.000 2.505 72 D HA 0.306 4.945 4.640 -0.002 0.000 0.250 72 D C -0.437 176.067 176.300 0.339 0.000 1.164 72 D CA -0.507 53.676 54.000 0.305 0.000 0.870 72 D CB 1.331 42.335 40.800 0.339 0.000 1.160 72 D HN 0.762 nan 8.370 nan 0.000 0.549 73 N N 1.766 120.639 118.700 0.288 0.000 2.120 73 N HA -0.160 4.578 4.740 -0.002 0.000 0.188 73 N C 1.712 177.282 175.510 0.101 0.000 1.024 73 N CA 1.377 54.562 53.050 0.225 0.000 0.852 73 N CB 0.261 38.848 38.487 0.167 0.000 1.003 73 N HN 0.469 nan 8.380 nan 0.000 0.424 74 A N 1.214 124.093 122.820 0.098 0.000 1.930 74 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 74 A C 1.852 179.471 177.584 0.057 0.000 1.175 74 A CA 1.291 53.363 52.037 0.058 0.000 0.627 74 A CB -0.144 18.892 19.000 0.059 0.000 0.815 74 A HN 0.201 nan 8.150 nan 0.000 0.443 75 K N -0.545 119.917 120.400 0.103 0.000 2.418 75 K HA 0.037 4.356 4.320 -0.002 0.000 0.195 75 K C -0.273 176.373 176.600 0.077 0.000 1.035 75 K CA 0.223 56.571 56.287 0.100 0.000 1.003 75 K CB 0.150 32.747 32.500 0.162 0.000 0.793 75 K HN 0.251 nan 8.250 nan 0.000 0.494 76 K N 1.376 121.823 120.400 0.079 0.000 3.148 76 K HA -0.145 4.174 4.320 -0.002 0.000 0.267 76 K C -0.859 175.866 176.600 0.207 0.000 0.996 76 K CA 0.874 57.166 56.287 0.009 0.000 0.737 76 K CB -2.247 30.158 32.500 -0.158 0.000 1.308 76 K HN 0.195 nan 8.250 nan 0.000 0.470 77 T N -0.248 114.485 114.554 0.297 0.000 2.893 77 T HA 0.523 4.871 4.350 -0.002 0.000 0.293 77 T C -0.275 174.347 174.700 -0.130 0.000 1.027 77 T CA -0.638 61.490 62.100 0.047 0.000 0.988 77 T CB 2.734 71.510 68.868 -0.152 0.000 1.043 77 T HN 0.000 nan 8.240 nan 0.000 0.461 78 V N 2.953 122.711 119.914 -0.261 0.000 2.628 78 V HA 0.611 4.730 4.120 -0.002 0.000 0.306 78 V C -1.372 174.601 176.094 -0.201 0.000 1.045 78 V CA -0.816 61.347 62.300 -0.227 0.000 0.905 78 V CB 1.426 33.132 31.823 -0.195 0.000 0.997 78 V HN 0.842 nan 8.190 nan 0.000 0.436 79 Y N 3.194 123.637 120.300 0.238 0.000 2.499 79 Y HA 0.622 5.172 4.550 -0.001 0.000 0.347 79 Y C -0.215 175.714 175.900 0.049 0.000 0.987 79 Y CA -0.876 57.321 58.100 0.161 0.000 1.044 79 Y CB 2.036 40.530 38.460 0.056 0.000 1.245 79 Y HN 0.323 nan 8.280 nan 0.000 0.461 80 L N 3.626 124.790 121.223 -0.099 0.000 2.353 80 L HA 0.383 4.722 4.340 -0.002 0.000 0.270 80 L C -0.849 175.831 176.870 -0.317 0.000 1.003 80 L CA -0.682 53.943 54.840 -0.359 0.000 0.862 80 L CB 1.310 42.755 42.059 -1.023 0.000 1.221 80 L HN 0.747 nan 8.230 nan 0.000 0.430 81 Q N 3.964 123.664 119.800 -0.166 0.000 2.340 81 Q HA 0.667 5.006 4.340 -0.002 0.000 0.249 81 Q C -1.619 174.189 176.000 -0.320 0.000 0.957 81 Q CA 0.361 56.047 55.803 -0.195 0.000 0.882 81 Q CB 1.294 29.978 28.738 -0.090 0.000 1.235 81 Q HN 0.634 nan 8.270 nan 0.000 0.439 82 L N 2.252 123.526 121.223 0.086 0.000 2.731 82 L HA 0.467 4.805 4.340 -0.002 0.000 0.256 82 L C -1.164 175.754 176.870 0.080 0.000 0.947 82 L CA -0.760 54.145 54.840 0.109 0.000 0.914 82 L CB 2.222 44.309 42.059 0.048 0.000 1.470 82 L HN 0.630 nan 8.230 nan 0.000 0.421 83 K N 1.735 122.192 120.400 0.096 0.000 2.395 83 K HA 0.488 4.807 4.320 -0.002 0.000 0.247 83 K C -2.117 174.526 176.600 0.073 0.000 0.973 83 K CA -1.746 54.581 56.287 0.067 0.000 0.828 83 K CB 2.119 34.652 32.500 0.055 0.000 1.272 83 K HN 0.094 nan 8.250 nan 0.000 0.439 84 P HA -0.285 nan 4.420 nan 0.000 0.217 84 P C 0.791 178.133 177.300 0.069 0.000 1.151 84 P CA 1.470 64.603 63.100 0.055 0.000 0.849 84 P CB 0.170 31.894 31.700 0.039 0.000 0.787 85 E N -0.865 119.375 120.200 0.067 0.000 2.418 85 E HA -0.154 4.194 4.350 -0.002 0.000 0.197 85 E C 0.741 177.406 176.600 0.108 0.000 1.026 85 E CA 0.889 57.332 56.400 0.070 0.000 0.862 85 E CB -0.905 28.824 29.700 0.049 0.000 0.799 85 E HN 0.295 nan 8.360 nan 0.000 0.518 86 D N 1.669 122.159 120.400 0.150 0.000 2.371 86 D HA -0.026 4.613 4.640 -0.002 0.000 0.221 86 D C 0.047 176.523 176.300 0.293 0.000 0.986 86 D CA 0.565 54.720 54.000 0.259 0.000 0.899 86 D CB -0.145 40.843 40.800 0.312 0.000 0.902 86 D HN 0.069 nan 8.370 nan 0.000 0.530 87 T N 1.248 115.916 114.554 0.190 0.000 2.867 87 T HA 0.422 4.770 4.350 -0.002 0.000 0.297 87 T C 0.252 175.060 174.700 0.181 0.000 0.989 87 T CA 0.112 62.319 62.100 0.178 0.000 1.159 87 T CB 0.888 69.820 68.868 0.106 0.000 0.928 87 T HN 0.188 nan 8.240 nan 0.000 0.538 88 A N 2.871 125.831 122.820 0.234 0.000 2.489 88 A HA 0.516 4.835 4.320 -0.002 0.000 0.293 88 A C -1.062 176.645 177.584 0.205 0.000 1.004 88 A CA -0.896 51.217 52.037 0.127 0.000 0.626 88 A CB 0.544 19.506 19.000 -0.062 0.000 1.345 88 A HN 0.579 nan 8.150 nan 0.000 0.447 89 V N 1.198 121.173 119.914 0.102 0.000 2.488 89 V HA 0.388 4.506 4.120 -0.002 0.000 0.277 89 V C -0.854 175.324 176.094 0.140 0.000 1.046 89 V CA 0.176 62.577 62.300 0.168 0.000 0.986 89 V CB 0.291 32.171 31.823 0.096 0.000 0.989 89 V HN 0.634 nan 8.190 nan 0.000 0.475 90 Y N 2.463 122.891 120.300 0.213 0.000 2.331 90 Y HA 0.562 5.110 4.550 -0.002 0.000 0.338 90 Y C 0.703 176.891 175.900 0.479 0.000 0.992 90 Y CA -0.402 57.911 58.100 0.355 0.000 1.121 90 Y CB 1.918 40.544 38.460 0.276 0.000 1.184 90 Y HN 0.600 nan 8.280 nan 0.000 0.469 91 T N 3.164 118.073 114.554 0.592 0.000 2.876 91 T HA 0.474 4.823 4.350 -0.002 0.000 0.289 91 T C -0.655 174.243 174.700 0.329 0.000 1.014 91 T CA -0.729 61.632 62.100 0.435 0.000 0.986 91 T CB 0.598 69.667 68.868 0.335 0.000 1.021 91 T HN 0.783 nan 8.240 nan 0.000 0.458 92 c N 0.979 119.515 118.600 -0.106 0.000 2.365 92 c HA 1.043 5.612 4.570 -0.002 0.000 0.349 92 c C 0.654 174.655 174.090 -0.149 0.000 1.191 92 c CA -0.613 55.463 56.329 -0.421 0.000 2.114 92 c CB 0.105 41.971 42.510 -1.074 0.000 2.367 92 c HN 1.070 nan 8.230 nan 0.000 0.530 93 G N 0.495 109.144 108.800 -0.252 0.000 2.659 93 G HA2 0.864 4.823 3.960 -0.002 0.000 0.296 93 G HA3 0.864 4.823 3.960 -0.002 0.000 0.296 93 G C -1.203 173.495 174.900 -0.336 0.000 1.369 93 G CA -0.165 44.576 45.100 -0.598 0.000 0.937 93 G HN 1.596 nan 8.290 nan 0.000 0.485 94 A N -0.429 122.264 122.820 -0.211 0.000 2.380 94 A HA 1.061 5.380 4.320 -0.002 0.000 0.315 94 A C 0.427 178.158 177.584 0.245 0.000 1.101 94 A CA 0.159 52.298 52.037 0.169 0.000 0.771 94 A CB 1.892 21.054 19.000 0.270 0.000 1.287 94 A HN 2.339 nan 8.150 nan 0.000 0.436 95 G N 0.572 109.702 108.800 0.549 0.000 2.452 95 G HA2 0.463 4.421 3.960 -0.002 0.000 0.224 95 G HA3 0.463 4.421 3.960 -0.002 0.000 0.224 95 G C -1.704 173.571 174.900 0.625 0.000 1.208 95 G CA -0.853 44.565 45.100 0.530 0.000 0.946 95 G HN 0.708 nan 8.290 nan 0.000 0.481 96 R N 0.125 120.886 120.500 0.436 0.000 2.502 96 R HA 0.445 4.783 4.340 -0.002 0.000 0.300 96 R C -0.679 175.613 176.300 -0.013 0.000 0.984 96 R CA -0.668 55.518 56.100 0.143 0.000 0.882 96 R CB 1.949 32.271 30.300 0.037 0.000 1.180 96 R HN 0.470 nan 8.270 nan 0.000 0.444 97 I N 1.924 122.241 120.570 -0.421 0.000 2.452 97 I HA -0.090 4.079 4.170 -0.002 0.000 0.287 97 I C 1.681 177.602 176.117 -0.327 0.000 1.079 97 I CA 0.348 61.253 61.300 -0.658 0.000 1.387 97 I CB 1.245 38.550 38.000 -1.159 0.000 1.404 97 I HN 0.813 nan 8.210 nan 0.000 0.522 98 S N 5.958 121.654 115.700 -0.007 0.000 2.354 98 S HA -0.232 4.237 4.470 -0.002 0.000 0.233 98 S C 1.450 176.038 174.600 -0.020 0.000 1.328 98 S CA 2.564 60.765 58.200 0.002 0.000 1.749 98 S CB -0.635 62.607 63.200 0.071 0.000 2.406 98 S HN 0.905 nan 8.310 nan 0.000 0.684 99 W N 1.639 122.923 121.300 -0.025 0.000 2.595 99 W HA 0.341 4.999 4.660 -0.002 0.000 0.257 99 W C 0.303 176.746 176.519 -0.128 0.000 1.267 99 W CA 0.614 57.922 57.345 -0.062 0.000 1.300 99 W CB -1.133 28.301 29.460 -0.043 0.000 1.120 99 W HN 0.218 nan 8.180 nan 0.000 0.618 100 V N 3.038 122.446 119.914 -0.843 0.000 2.572 100 V HA -0.016 4.103 4.120 -0.002 0.000 0.291 100 V C 1.136 176.834 176.094 -0.659 0.000 1.039 100 V CA 0.972 62.653 62.300 -1.033 0.000 1.055 100 V CB 1.227 32.040 31.823 -1.683 0.000 0.969 100 V HN 0.059 nan 8.190 nan 0.000 0.482 101 T N 3.448 117.603 114.554 -0.666 0.000 3.034 101 T HA 0.137 4.486 4.350 -0.002 0.000 0.248 101 T C 0.105 174.220 174.700 -0.976 0.000 1.040 101 T CA 0.454 62.018 62.100 -0.892 0.000 1.107 101 T CB 0.215 68.254 68.868 -1.382 0.000 0.932 101 T HN 0.611 nan 8.240 nan 0.000 0.474 102 W N 0.226 121.308 121.300 -0.363 0.000 2.785 102 W HA 0.485 5.143 4.660 -0.002 0.000 0.333 102 W C -1.595 174.654 176.519 -0.450 0.000 1.062 102 W CA -1.898 55.285 57.345 -0.269 0.000 1.233 102 W CB 0.864 30.222 29.460 -0.170 0.000 1.413 102 W HN 0.117 nan 8.180 nan 0.000 0.489 103 W N 0.850 122.184 121.300 0.058 0.000 2.689 103 W HA 0.558 5.217 4.660 -0.002 0.000 0.340 103 W C 0.770 177.281 176.519 -0.014 0.000 1.060 103 W CA -0.291 57.028 57.345 -0.044 0.000 1.218 103 W CB 1.536 30.929 29.460 -0.111 0.000 1.410 103 W HN 0.397 nan 8.180 nan 0.000 0.528 104 G N 0.706 109.645 108.800 0.232 0.000 2.489 104 G HA2 0.124 4.082 3.960 -0.002 0.000 0.271 104 G HA3 0.124 4.082 3.960 -0.002 0.000 0.271 104 G C 0.410 175.399 174.900 0.148 0.000 1.427 104 G CA -0.116 45.065 45.100 0.136 0.000 1.057 104 G HN 0.477 nan 8.290 nan 0.000 0.532 105 Q N -0.778 119.089 119.800 0.112 0.000 2.402 105 Q HA 0.289 4.628 4.340 -0.002 0.000 0.231 105 Q C 1.019 177.079 176.000 0.100 0.000 0.888 105 Q CA 0.755 56.611 55.803 0.089 0.000 0.938 105 Q CB 0.961 29.742 28.738 0.071 0.000 1.086 105 Q HN 1.271 nan 8.270 nan 0.000 0.543 106 G N 1.001 109.889 108.800 0.147 0.000 2.674 106 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.686 106 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.686 106 G C -1.055 173.965 174.900 0.199 0.000 1.195 106 G CA -0.243 44.971 45.100 0.189 0.000 0.776 106 G HN 0.078 nan 8.290 nan 0.000 0.654 107 T N 0.014 114.726 114.554 0.262 0.000 2.921 107 T HA 0.576 4.925 4.350 -0.002 0.000 0.297 107 T C -0.100 174.729 174.700 0.214 0.000 1.013 107 T CA -0.263 61.963 62.100 0.209 0.000 0.990 107 T CB 1.661 70.651 68.868 0.204 0.000 1.023 107 T HN 1.015 nan 8.240 nan 0.000 0.447 108 Q N 3.354 123.242 119.800 0.146 0.000 2.296 108 Q HA 0.509 4.848 4.340 -0.002 0.000 0.262 108 Q C -1.243 174.823 176.000 0.110 0.000 0.981 108 Q CA -0.095 55.793 55.803 0.142 0.000 0.905 108 Q CB 0.720 29.514 28.738 0.093 0.000 1.186 108 Q HN 0.508 nan 8.270 nan 0.000 0.399 109 V N 4.660 124.668 119.914 0.156 0.000 2.409 109 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 109 V C -0.571 175.582 176.094 0.099 0.000 1.020 109 V CA -0.622 61.713 62.300 0.058 0.000 0.848 109 V CB 1.917 33.683 31.823 -0.096 0.000 0.990 109 V HN 0.879 nan 8.190 nan 0.000 0.430 110 T N 4.537 119.121 114.554 0.050 0.000 2.815 110 T HA 0.476 4.824 4.350 -0.002 0.000 0.289 110 T C -0.392 174.328 174.700 0.034 0.000 1.000 110 T CA -0.355 61.777 62.100 0.053 0.000 0.958 110 T CB 1.494 70.388 68.868 0.043 0.000 0.944 110 T HN 0.307 nan 8.240 nan 0.000 0.442 111 V N 4.340 124.281 119.914 0.045 0.000 2.350 111 V HA 0.490 4.609 4.120 -0.002 0.000 0.276 111 V C 0.651 176.763 176.094 0.031 0.000 1.028 111 V CA -0.744 61.577 62.300 0.035 0.000 0.860 111 V CB 0.961 32.813 31.823 0.049 0.000 0.990 111 V HN 1.031 nan 8.190 nan 0.000 0.453 112 S N 3.936 119.649 115.700 0.021 0.000 2.713 112 S HA 0.688 5.156 4.470 -0.002 0.000 0.283 112 S C 0.099 174.709 174.600 0.016 0.000 1.161 112 S CA -0.644 57.567 58.200 0.018 0.000 0.999 112 S CB 1.718 64.926 63.200 0.013 0.000 1.039 112 S HN 0.536 nan 8.310 nan 0.000 0.548 113 S N 0.000 115.709 115.700 0.015 0.000 2.498 113 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 113 S CA 0.000 58.208 58.200 0.013 0.000 1.107 113 S CB 0.000 63.208 63.200 0.013 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517