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_B 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 0.000 175.713 176.094 -0.634 0.000 1.182 2 V CA 0.000 61.660 62.300 -1.066 0.000 1.235 2 V CB 0.000 30.755 31.823 -1.780 0.000 1.184 3 Q N 3.769 123.353 119.800 -0.360 0.000 2.333 3 Q HA 0.829 5.163 4.340 -0.009 0.000 0.267 3 Q C -1.349 174.556 176.000 -0.159 0.000 1.012 3 Q CA -0.498 55.193 55.803 -0.187 0.000 0.824 3 Q CB 2.888 31.551 28.738 -0.125 0.000 1.290 3 Q HN 0.639 nan 8.270 nan 0.000 0.449 4 L N 2.145 123.311 121.223 -0.096 0.000 2.346 4 L HA 0.554 4.888 4.340 -0.009 0.000 0.276 4 L C -0.750 176.101 176.870 -0.032 0.000 1.006 4 L CA -0.927 53.862 54.840 -0.085 0.000 0.817 4 L CB 1.908 43.912 42.059 -0.092 0.000 1.272 4 L HN 0.481 nan 8.230 nan 0.000 0.421 5 Q N 2.315 122.101 119.800 -0.023 0.000 2.292 5 Q HA 0.389 4.724 4.340 -0.009 0.000 0.270 5 Q C -1.349 174.685 176.000 0.056 0.000 1.024 5 Q CA -0.493 55.322 55.803 0.021 0.000 0.768 5 Q CB 1.856 30.604 28.738 0.016 0.000 1.250 5 Q HN 0.471 nan 8.270 nan 0.000 0.447 6 E N 1.068 121.333 120.200 0.109 0.000 2.277 6 E HA 0.727 5.072 4.350 -0.009 0.000 0.274 6 E C -0.786 175.919 176.600 0.176 0.000 1.022 6 E CA -0.288 56.239 56.400 0.212 0.000 0.853 6 E CB 1.490 31.386 29.700 0.326 0.000 1.086 6 E HN 0.663 nan 8.360 nan 0.000 0.397 7 S N -0.238 115.577 115.700 0.191 0.000 2.638 7 S HA 0.762 5.227 4.470 -0.009 0.000 0.274 7 S C 0.534 175.196 174.600 0.102 0.000 1.157 7 S CA -0.486 57.790 58.200 0.126 0.000 0.826 7 S CB 1.642 64.901 63.200 0.098 0.000 1.139 7 S HN 0.967 nan 8.310 nan 0.000 0.474 8 G N -0.567 108.266 108.800 0.055 0.000 2.184 8 G HA2 0.075 4.030 3.960 -0.009 0.000 0.206 8 G HA3 0.075 4.030 3.960 -0.009 0.000 0.206 8 G C 0.598 175.479 174.900 -0.033 0.000 0.995 8 G CA 0.017 45.123 45.100 0.010 0.000 0.651 8 G HN 1.451 nan 8.290 nan 0.000 0.511 9 G N -0.488 108.307 108.800 -0.008 0.000 2.667 9 G HA2 0.752 4.706 3.960 -0.009 0.000 0.250 9 G HA3 0.752 4.706 3.960 -0.009 0.000 0.250 9 G C 0.655 175.546 174.900 -0.015 0.000 1.212 9 G CA 0.903 45.990 45.100 -0.022 0.000 0.874 9 G HN 1.667 nan 8.290 nan 0.000 0.561 10 G N -1.418 107.373 108.800 -0.015 0.000 2.360 10 G HA2 0.415 4.369 3.960 -0.009 0.000 0.276 10 G HA3 0.415 4.369 3.960 -0.009 0.000 0.276 10 G C -1.805 173.094 174.900 -0.002 0.000 1.256 10 G CA -0.522 44.574 45.100 -0.005 0.000 0.890 10 G HN 1.144 nan 8.290 nan 0.000 0.486 11 L N 1.096 122.319 121.223 -0.000 0.000 2.372 11 L HA 0.782 5.116 4.340 -0.009 0.000 0.274 11 L C -0.456 176.414 176.870 0.000 0.000 0.988 11 L CA -0.834 54.009 54.840 0.006 0.000 0.833 11 L CB 0.995 43.062 42.059 0.012 0.000 1.236 11 L HN 1.089 nan 8.230 nan 0.000 0.410 12 V N 2.297 122.212 119.914 0.001 0.000 3.130 12 V HA 0.552 4.667 4.120 -0.009 0.000 0.310 12 V C -0.693 175.407 176.094 0.009 0.000 1.158 12 V CA -0.902 61.398 62.300 -0.000 0.000 1.029 12 V CB 1.804 33.620 31.823 -0.011 0.000 1.057 12 V HN 0.911 nan 8.190 nan 0.000 0.436 13 Q N 2.528 122.334 119.800 0.009 0.000 2.306 13 Q HA 0.707 5.042 4.340 -0.009 0.000 0.241 13 Q C 0.251 176.262 176.000 0.018 0.000 0.948 13 Q CA -0.088 55.723 55.803 0.014 0.000 0.886 13 Q CB 1.627 30.371 28.738 0.011 0.000 1.227 13 Q HN 1.617 nan 8.270 nan 0.000 0.457 14 A N 1.254 124.088 122.820 0.024 0.000 2.587 14 A HA 0.363 4.677 4.320 -0.009 0.000 0.233 14 A C 1.232 178.831 177.584 0.024 0.000 1.049 14 A CA 0.900 52.955 52.037 0.029 0.000 0.754 14 A CB -0.897 18.120 19.000 0.029 0.000 0.977 14 A HN 1.533 nan 8.150 nan 0.000 0.509 15 G N 1.283 110.101 108.800 0.029 0.000 2.279 15 G HA2 0.004 3.958 3.960 -0.009 0.000 0.223 15 G HA3 0.004 3.958 3.960 -0.009 0.000 0.223 15 G C 1.062 175.974 174.900 0.019 0.000 1.015 15 G CA 0.464 45.577 45.100 0.023 0.000 0.621 15 G HN 2.004 nan 8.290 nan 0.000 0.506 16 G N -0.099 108.710 108.800 0.014 0.000 2.588 16 G HA2 0.570 4.525 3.960 -0.009 0.000 0.278 16 G HA3 0.570 4.525 3.960 -0.009 0.000 0.278 16 G C 0.027 174.924 174.900 -0.005 0.000 1.307 16 G CA 0.884 45.985 45.100 0.001 0.000 1.016 16 G HN 1.075 nan 8.290 nan 0.000 0.503 17 S N -1.435 114.249 115.700 -0.027 0.000 2.568 17 S HA 0.741 5.205 4.470 -0.009 0.000 0.293 17 S C -0.604 173.943 174.600 -0.089 0.000 1.089 17 S CA -0.444 57.723 58.200 -0.055 0.000 0.945 17 S CB 1.721 64.893 63.200 -0.048 0.000 1.077 17 S HN 0.478 nan 8.310 nan 0.000 0.485 18 L N 1.031 122.165 121.223 -0.149 0.000 2.322 18 L HA 0.689 5.023 4.340 -0.009 0.000 0.252 18 L C -0.557 176.188 176.870 -0.208 0.000 1.055 18 L CA -0.874 53.864 54.840 -0.171 0.000 0.849 18 L CB 2.125 44.055 42.059 -0.216 0.000 1.446 18 L HN 0.505 nan 8.230 nan 0.000 0.416 19 R N 1.240 121.634 120.500 -0.176 0.000 2.518 19 R HA 0.560 4.895 4.340 -0.009 0.000 0.296 19 R C -1.746 174.475 176.300 -0.132 0.000 1.080 19 R CA -0.487 55.514 56.100 -0.165 0.000 0.922 19 R CB 1.177 31.424 30.300 -0.088 0.000 1.184 19 R HN 0.520 nan 8.270 nan 0.000 0.445 20 L N 2.412 123.484 121.223 -0.252 0.000 2.350 20 L HA 0.469 4.803 4.340 -0.009 0.000 0.275 20 L C 0.024 176.938 176.870 0.074 0.000 1.099 20 L CA -0.468 54.240 54.840 -0.220 0.000 0.808 20 L CB 1.838 43.479 42.059 -0.695 0.000 1.149 20 L HN 0.573 nan 8.230 nan 0.000 0.442 21 S N 0.837 116.691 115.700 0.256 0.000 2.513 21 S HA 0.465 4.930 4.470 -0.009 0.000 0.299 21 S C -1.104 173.722 174.600 0.378 0.000 1.087 21 S CA -0.555 57.826 58.200 0.301 0.000 1.012 21 S CB 1.962 65.296 63.200 0.225 0.000 1.044 21 S HN 0.710 nan 8.310 nan 0.000 0.485 22 c N 3.498 122.227 118.600 0.214 0.000 2.383 22 c HA 0.827 5.391 4.570 -0.009 0.000 0.330 22 c C -0.036 174.015 174.090 -0.066 0.000 1.168 22 c CA -0.436 55.912 56.329 0.032 0.000 1.374 22 c CB -0.996 41.355 42.510 -0.264 0.000 2.014 22 c HN 0.946 nan 8.230 nan 0.000 0.439 23 A N 4.856 127.651 122.820 -0.042 0.000 2.276 23 A HA 0.813 5.128 4.320 -0.009 0.000 0.316 23 A C 0.254 177.788 177.584 -0.083 0.000 1.229 23 A CA 0.025 52.029 52.037 -0.055 0.000 0.851 23 A CB 0.747 19.736 19.000 -0.018 0.000 1.165 23 A HN 1.759 nan 8.150 nan 0.000 0.513 24 A N 2.040 124.793 122.820 -0.111 0.000 2.327 24 A HA 0.740 5.055 4.320 -0.009 0.000 0.283 24 A C 0.413 177.916 177.584 -0.136 0.000 1.127 24 A CA 0.133 52.076 52.037 -0.157 0.000 0.810 24 A CB 0.695 19.568 19.000 -0.210 0.000 1.066 24 A HN 1.478 nan 8.150 nan 0.000 0.492 25 S N 0.450 116.054 115.700 -0.160 0.000 2.685 25 S HA 0.826 5.291 4.470 -0.009 0.000 0.282 25 S C 0.442 174.933 174.600 -0.182 0.000 1.159 25 S CA 0.886 59.005 58.200 -0.135 0.000 0.833 25 S CB 1.042 64.184 63.200 -0.097 0.000 1.151 25 S HN 2.747 nan 8.310 nan 0.000 0.485 26 G N 1.543 110.256 108.800 -0.146 0.000 2.669 26 G HA2 0.030 3.984 3.960 -0.009 0.000 0.250 26 G HA3 0.030 3.984 3.960 -0.009 0.000 0.250 26 G C 0.344 175.151 174.900 -0.154 0.000 1.247 26 G CA 0.061 45.065 45.100 -0.160 0.000 0.958 26 G HN 1.859 nan 8.290 nan 0.000 0.559 27 A N 1.183 123.882 122.820 -0.202 0.000 3.091 27 A HA 0.602 4.917 4.320 -0.009 0.000 0.264 27 A C 1.484 178.986 177.584 -0.136 0.000 1.673 27 A CA 1.455 53.404 52.037 -0.147 0.000 1.362 27 A CB -0.842 18.078 19.000 -0.133 0.000 1.137 27 A HN 1.875 nan 8.150 nan 0.000 0.617 28 T N -2.774 111.706 114.554 -0.124 0.000 3.148 28 T HA 0.087 4.431 4.350 -0.009 0.000 0.253 28 T C 1.499 176.139 174.700 -0.099 0.000 1.134 28 T CA 0.781 62.808 62.100 -0.123 0.000 1.051 28 T CB 0.234 69.035 68.868 -0.111 0.000 0.959 28 T HN 0.471 nan 8.240 nan 0.000 0.525 29 G N 0.949 109.702 108.800 -0.078 0.000 2.679 29 G HA2 0.175 4.130 3.960 -0.009 0.000 0.212 29 G HA3 0.175 4.130 3.960 -0.009 0.000 0.212 29 G C 0.424 175.268 174.900 -0.094 0.000 1.137 29 G CA -0.232 44.828 45.100 -0.067 0.000 0.787 29 G HN 0.528 nan 8.290 nan 0.000 0.534 30 S N -0.772 114.849 115.700 -0.131 0.000 2.593 30 S HA 0.572 5.036 4.470 -0.009 0.000 0.297 30 S C -0.324 174.004 174.600 -0.454 0.000 1.112 30 S CA -0.411 57.632 58.200 -0.263 0.000 1.043 30 S CB 1.942 64.989 63.200 -0.254 0.000 1.054 30 S HN 0.018 nan 8.310 nan 0.000 0.516 31 T N 2.622 116.826 114.554 -0.582 0.000 2.767 31 T HA 0.559 4.903 4.350 -0.009 0.000 0.284 31 T C -1.335 172.903 174.700 -0.771 0.000 0.973 31 T CA -0.047 61.718 62.100 -0.557 0.000 0.996 31 T CB 0.035 68.777 68.868 -0.211 0.000 0.927 31 T HN 0.432 nan 8.240 nan 0.000 0.456 32 Y N 0.976 121.108 120.300 -0.281 0.000 2.545 32 Y HA 0.370 4.915 4.550 -0.008 0.000 0.348 32 Y C 0.402 176.282 175.900 -0.032 0.000 1.002 32 Y CA -1.465 56.590 58.100 -0.075 0.000 1.039 32 Y CB 1.317 39.788 38.460 0.017 0.000 1.271 32 Y HN 0.506 nan 8.280 nan 0.000 0.467 33 D N 2.434 123.031 120.400 0.329 0.000 2.362 33 D HA 0.313 4.948 4.640 -0.009 0.000 0.242 33 D C -0.455 176.091 176.300 0.409 0.000 1.132 33 D CA 0.437 54.642 54.000 0.342 0.000 0.907 33 D CB 0.878 41.751 40.800 0.121 0.000 1.195 33 D HN 0.430 nan 8.370 nan 0.000 0.429 34 M N 0.429 120.276 119.600 0.413 0.000 2.518 34 M HA 0.598 5.073 4.480 -0.009 0.000 0.300 34 M C 0.040 176.541 176.300 0.334 0.000 1.175 34 M CA -0.790 54.708 55.300 0.330 0.000 0.890 34 M CB 2.948 35.668 32.600 0.200 0.000 1.710 34 M HN 0.398 nan 8.290 nan 0.000 0.453 35 G N 0.736 109.675 108.800 0.232 0.000 2.690 35 G HA2 0.724 4.678 3.960 -0.009 0.000 0.291 35 G HA3 0.724 4.678 3.960 -0.009 0.000 0.291 35 G C -2.734 172.100 174.900 -0.110 0.000 1.403 35 G CA -0.554 44.637 45.100 0.152 0.000 0.864 35 G HN 0.711 nan 8.290 nan 0.000 0.480 36 W N -0.251 121.029 121.300 -0.033 0.000 2.606 36 W HA 0.755 5.408 4.660 -0.011 0.000 0.332 36 W C -0.948 175.443 176.519 -0.214 0.000 1.052 36 W CA -0.559 56.833 57.345 0.078 0.000 1.223 36 W CB 2.149 31.708 29.460 0.165 0.000 1.383 36 W HN 0.316 nan 8.180 nan 0.000 0.524 37 F N 1.708 121.958 119.950 0.499 0.000 2.603 37 F HA 0.666 5.188 4.527 -0.008 0.000 0.317 37 F C 0.076 175.974 175.800 0.163 0.000 1.066 37 F CA -1.473 56.717 58.000 0.316 0.000 0.941 37 F CB 1.971 41.167 39.000 0.326 0.000 1.291 37 F HN 0.245 nan 8.300 nan 0.000 0.472 38 R N 1.065 121.657 120.500 0.154 0.000 2.774 38 R HA 0.740 5.074 4.340 -0.009 0.000 0.272 38 R C -1.935 174.319 176.300 -0.077 0.000 1.000 38 R CA -1.012 54.973 56.100 -0.192 0.000 0.906 38 R CB 2.607 32.441 30.300 -0.777 0.000 1.227 38 R HN 0.743 nan 8.270 nan 0.000 0.468 39 Q N 1.771 121.505 119.800 -0.110 0.000 2.280 39 Q HA 0.521 4.856 4.340 -0.009 0.000 0.259 39 Q C -1.743 174.230 176.000 -0.045 0.000 0.964 39 Q CA -0.551 55.219 55.803 -0.056 0.000 0.844 39 Q CB 2.409 31.113 28.738 -0.057 0.000 1.334 39 Q HN 0.867 nan 8.270 nan 0.000 0.423 40 A N 4.406 127.211 122.820 -0.026 0.000 2.279 40 A HA 0.754 5.068 4.320 -0.009 0.000 0.303 40 A C -2.446 175.134 177.584 -0.007 0.000 1.108 40 A CA -1.450 50.584 52.037 -0.005 0.000 0.830 40 A CB 0.199 19.204 19.000 0.009 0.000 1.106 40 A HN 0.573 nan 8.150 nan 0.000 0.493 41 P HA 0.275 nan 4.420 nan 0.000 0.264 41 P C 0.881 178.177 177.300 -0.007 0.000 1.193 41 P CA 1.796 64.893 63.100 -0.005 0.000 0.763 41 P CB 0.591 32.292 31.700 0.002 0.000 0.810 42 G N 1.619 110.411 108.800 -0.014 0.000 2.162 42 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.260 42 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.260 42 G C -0.018 174.875 174.900 -0.013 0.000 0.976 42 G CA 0.124 45.216 45.100 -0.013 0.000 0.655 42 G HN 0.562 nan 8.290 nan 0.000 0.533 43 K N -0.129 120.262 120.400 -0.015 0.000 2.443 43 K HA 0.531 4.845 4.320 -0.009 0.000 0.251 43 K C -0.198 176.390 176.600 -0.021 0.000 0.972 43 K CA -0.922 55.358 56.287 -0.012 0.000 0.833 43 K CB 1.897 34.395 32.500 -0.003 0.000 1.317 43 K HN 0.213 nan 8.250 nan 0.000 0.441 44 E N 1.470 121.661 120.200 -0.015 0.000 2.383 44 E HA 0.061 4.405 4.350 -0.009 0.000 0.264 44 E C -0.372 176.223 176.600 -0.009 0.000 1.050 44 E CA -0.232 56.156 56.400 -0.021 0.000 0.896 44 E CB 1.005 30.699 29.700 -0.010 0.000 0.982 44 E HN 0.233 nan 8.360 nan 0.000 0.424 45 R N 2.299 122.783 120.500 -0.027 0.000 2.590 45 R HA -0.017 4.318 4.340 -0.009 0.000 0.274 45 R C -0.192 176.165 176.300 0.096 0.000 1.061 45 R CA 0.310 56.413 56.100 0.006 0.000 1.081 45 R CB 0.445 30.697 30.300 -0.080 0.000 0.984 45 R HN 0.589 nan 8.270 nan 0.000 0.448 46 E N 2.175 122.473 120.200 0.163 0.000 2.343 46 E HA 0.312 4.656 4.350 -0.009 0.000 0.270 46 E C -1.224 175.565 176.600 0.314 0.000 0.895 46 E CA -1.060 55.466 56.400 0.211 0.000 0.767 46 E CB 1.654 31.426 29.700 0.121 0.000 1.248 46 E HN 0.442 nan 8.360 nan 0.000 0.440 47 S N 0.906 116.770 115.700 0.273 0.000 2.564 47 S HA 0.113 4.578 4.470 -0.009 0.000 0.278 47 S C 0.665 175.284 174.600 0.032 0.000 1.333 47 S CA -0.594 57.625 58.200 0.031 0.000 1.048 47 S CB 1.439 64.675 63.200 0.061 0.000 0.900 47 S HN 0.469 nan 8.310 nan 0.000 0.505 48 V N 0.976 120.877 119.914 -0.022 0.000 2.840 48 V HA 0.555 4.670 4.120 -0.009 0.000 0.234 48 V C 0.582 176.755 176.094 0.131 0.000 1.159 48 V CA 1.066 63.458 62.300 0.153 0.000 1.194 48 V CB -0.220 31.796 31.823 0.322 0.000 0.971 48 V HN 0.955 nan 8.190 nan 0.000 0.494 49 A N -0.970 121.885 122.820 0.059 0.000 2.608 49 A HA 0.916 5.230 4.320 -0.009 0.000 0.292 49 A C -1.195 176.395 177.584 0.011 0.000 1.066 49 A CA 0.151 52.155 52.037 -0.054 0.000 0.676 49 A CB 1.401 20.298 19.000 -0.171 0.000 1.277 49 A HN 0.975 nan 8.150 nan 0.000 0.413 50 A N 0.171 123.002 122.820 0.019 0.000 2.609 50 A HA 0.915 5.229 4.320 -0.009 0.000 0.291 50 A C -0.761 176.939 177.584 0.193 0.000 1.096 50 A CA 0.176 52.295 52.037 0.137 0.000 0.684 50 A CB 0.815 19.860 19.000 0.075 0.000 1.282 50 A HN 2.133 nan 8.150 nan 0.000 0.412 51 I N -1.978 118.715 120.570 0.204 0.000 4.020 51 I HA 0.583 4.747 4.170 -0.009 0.000 0.256 51 I C -0.290 175.956 176.117 0.215 0.000 1.058 51 I CA -0.747 60.653 61.300 0.166 0.000 1.397 51 I CB 1.542 39.606 38.000 0.106 0.000 1.298 51 I HN 0.798 nan 8.210 nan 0.000 0.416 52 W N -0.421 120.902 121.300 0.038 0.000 3.336 52 W HA 0.280 4.939 4.660 -0.001 0.000 0.221 52 W C 1.409 177.936 176.519 0.013 0.000 1.086 52 W CA 0.687 58.051 57.345 0.031 0.000 1.457 52 W CB 0.793 30.273 29.460 0.034 0.000 0.756 52 W HN 0.608 nan 8.180 nan 0.000 0.783 53 G N 0.382 109.297 108.800 0.192 0.000 2.453 53 G HA2 -0.164 3.790 3.960 -0.009 0.000 0.215 53 G HA3 -0.164 3.790 3.960 -0.009 0.000 0.215 53 G C 1.436 176.356 174.900 0.034 0.000 1.147 53 G CA 1.474 46.637 45.100 0.105 0.000 0.802 53 G HN 0.178 nan 8.290 nan 0.000 0.535 54 S N -0.843 114.872 115.700 0.025 0.000 2.511 54 S HA 0.479 4.944 4.470 -0.009 0.000 0.214 54 S C 1.762 176.338 174.600 -0.040 0.000 0.997 54 S CA 1.124 59.322 58.200 -0.003 0.000 0.908 54 S CB 0.257 63.462 63.200 0.010 0.000 0.803 54 S HN 1.537 nan 8.310 nan 0.000 0.504 55 A N 0.214 122.996 122.820 -0.064 0.000 2.861 55 A HA -0.050 4.264 4.320 -0.009 0.000 0.261 55 A C 0.962 178.486 177.584 -0.100 0.000 1.351 55 A CA 0.893 52.868 52.037 -0.102 0.000 0.904 55 A CB -2.533 16.402 19.000 -0.108 0.000 1.076 55 A HN 1.435 nan 8.150 nan 0.000 0.729 56 G N -0.365 108.370 108.800 -0.108 0.000 2.483 56 G HA2 0.568 4.522 3.960 -0.009 0.000 0.248 56 G HA3 0.568 4.522 3.960 -0.009 0.000 0.248 56 G C 0.245 174.939 174.900 -0.343 0.000 1.248 56 G CA 0.789 45.755 45.100 -0.224 0.000 0.838 56 G HN 1.623 nan 8.290 nan 0.000 0.566 57 T N -1.450 112.834 114.554 -0.449 0.000 2.942 57 T HA 0.709 5.053 4.350 -0.009 0.000 0.289 57 T C -1.109 173.125 174.700 -0.777 0.000 1.044 57 T CA -0.794 61.056 62.100 -0.418 0.000 1.023 57 T CB 1.627 70.454 68.868 -0.070 0.000 1.123 57 T HN 0.453 nan 8.240 nan 0.000 0.512 58 Y N -0.710 119.518 120.300 -0.121 0.000 2.457 58 Y HA 0.633 5.180 4.550 -0.005 0.000 0.343 58 Y C -1.208 174.569 175.900 -0.205 0.000 0.994 58 Y CA -1.298 56.760 58.100 -0.070 0.000 1.031 58 Y CB 1.859 40.270 38.460 -0.082 0.000 1.246 58 Y HN 0.707 nan 8.280 nan 0.000 0.449 59 Y N 0.758 121.155 120.300 0.161 0.000 2.421 59 Y HA 0.683 5.226 4.550 -0.012 0.000 0.339 59 Y C 0.062 176.019 175.900 0.095 0.000 0.996 59 Y CA -1.432 56.739 58.100 0.120 0.000 1.046 59 Y CB 2.014 40.520 38.460 0.077 0.000 1.226 59 Y HN 0.800 nan 8.280 nan 0.000 0.445 60 A N 1.592 124.549 122.820 0.228 0.000 2.511 60 A HA 0.171 4.486 4.320 -0.009 0.000 0.242 60 A C 1.466 179.121 177.584 0.118 0.000 1.069 60 A CA 0.534 52.659 52.037 0.147 0.000 0.763 60 A CB 0.399 19.469 19.000 0.116 0.000 1.001 60 A HN 0.932 nan 8.150 nan 0.000 0.498 61 S N 1.054 116.802 115.700 0.079 0.000 2.392 61 S HA -0.199 4.265 4.470 -0.009 0.000 0.232 61 S C 2.185 176.785 174.600 -0.000 0.000 1.041 61 S CA 2.338 60.562 58.200 0.040 0.000 1.026 61 S CB -0.391 62.828 63.200 0.031 0.000 0.845 61 S HN 1.224 nan 8.310 nan 0.000 0.465 62 S N 0.420 116.113 115.700 -0.012 0.000 2.489 62 S HA 0.013 4.477 4.470 -0.009 0.000 0.228 62 S C 1.605 176.115 174.600 -0.150 0.000 0.995 62 S CA 0.742 58.906 58.200 -0.059 0.000 0.934 62 S CB -0.092 63.083 63.200 -0.042 0.000 0.771 62 S HN 0.578 nan 8.310 nan 0.000 0.522 63 V N -1.858 117.958 119.914 -0.163 0.000 3.660 63 V HA 0.410 4.524 4.120 -0.009 0.000 0.276 63 V C 0.546 176.520 176.094 -0.200 0.000 1.317 63 V CA -0.713 61.365 62.300 -0.369 0.000 1.097 63 V CB -0.863 30.673 31.823 -0.479 0.000 0.863 63 V HN 0.183 nan 8.190 nan 0.000 0.438 64 R N 1.445 121.882 120.500 -0.104 0.000 2.570 64 R HA 0.467 4.802 4.340 -0.009 0.000 0.277 64 R C 1.455 177.663 176.300 -0.154 0.000 1.039 64 R CA 1.123 57.121 56.100 -0.170 0.000 1.065 64 R CB 0.297 30.517 30.300 -0.134 0.000 0.964 64 R HN 0.660 nan 8.270 nan 0.000 0.428 65 G N 1.955 110.655 108.800 -0.166 0.000 2.217 65 G HA2 -0.332 3.622 3.960 -0.009 0.000 0.246 65 G HA3 -0.332 3.622 3.960 -0.009 0.000 0.246 65 G C 0.796 175.663 174.900 -0.054 0.000 0.990 65 G CA 0.480 45.518 45.100 -0.103 0.000 0.627 65 G HN 0.628 nan 8.290 nan 0.000 0.522 66 R N -1.571 118.908 120.500 -0.036 0.000 2.428 66 R HA 0.414 4.749 4.340 -0.009 0.000 0.193 66 R C 0.311 176.816 176.300 0.342 0.000 0.852 66 R CA 0.033 56.183 56.100 0.083 0.000 1.055 66 R CB 0.302 30.601 30.300 -0.001 0.000 1.343 66 R HN 0.201 nan 8.270 nan 0.000 0.655 67 F N 1.242 121.207 119.950 0.026 0.000 2.399 67 F HA 0.511 5.032 4.527 -0.010 0.000 0.328 67 F C 0.236 176.124 175.800 0.147 0.000 1.084 67 F CA -1.119 56.925 58.000 0.074 0.000 1.053 67 F CB 1.703 40.779 39.000 0.126 0.000 1.209 67 F HN -0.251 nan 8.300 nan 0.000 0.502 68 T N 3.623 118.382 114.554 0.341 0.000 2.937 68 T HA 0.434 4.779 4.350 -0.009 0.000 0.297 68 T C -0.596 174.279 174.700 0.291 0.000 0.991 68 T CA -0.402 61.903 62.100 0.341 0.000 0.990 68 T CB 1.580 70.547 68.868 0.164 0.000 0.991 68 T HN 0.468 nan 8.240 nan 0.000 0.440 69 I N 3.784 124.560 120.570 0.344 0.000 2.396 69 I HA 0.652 4.816 4.170 -0.009 0.000 0.292 69 I C 0.093 176.337 176.117 0.212 0.000 0.999 69 I CA 0.154 61.590 61.300 0.227 0.000 1.310 69 I CB 0.699 38.772 38.000 0.122 0.000 1.404 69 I HN 0.834 nan 8.210 nan 0.000 0.496 70 S N 6.444 122.293 115.700 0.247 0.000 2.705 70 S HA 0.868 5.333 4.470 -0.009 0.000 0.280 70 S C -0.965 173.799 174.600 0.273 0.000 1.174 70 S CA -1.026 57.297 58.200 0.205 0.000 0.823 70 S CB 2.217 65.519 63.200 0.171 0.000 1.162 70 S HN 0.790 nan 8.310 nan 0.000 0.487 71 R N -0.312 120.293 120.500 0.175 0.000 2.781 71 R HA 0.804 5.138 4.340 -0.009 0.000 0.269 71 R C -2.174 174.229 176.300 0.171 0.000 1.025 71 R CA -0.685 55.502 56.100 0.144 0.000 0.914 71 R CB 0.644 30.805 30.300 -0.231 0.000 1.236 71 R HN 0.605 nan 8.270 nan 0.000 0.465 72 D N 0.085 120.621 120.400 0.228 0.000 2.575 72 D HA 0.271 4.906 4.640 -0.009 0.000 0.250 72 D C -0.432 176.003 176.300 0.225 0.000 1.279 72 D CA -0.436 53.695 54.000 0.218 0.000 0.925 72 D CB 1.287 42.292 40.800 0.342 0.000 1.261 72 D HN 0.603 nan 8.370 nan 0.000 0.567 73 N N 2.114 120.907 118.700 0.155 0.000 2.084 73 N HA -0.150 4.585 4.740 -0.009 0.000 0.190 73 N C 1.662 177.313 175.510 0.235 0.000 1.030 73 N CA 1.182 54.392 53.050 0.266 0.000 0.849 73 N CB 0.090 38.662 38.487 0.142 0.000 1.012 73 N HN 0.496 nan 8.380 nan 0.000 0.423 74 A N 1.821 124.730 122.820 0.149 0.000 1.940 74 A HA -0.127 4.187 4.320 -0.009 0.000 0.219 74 A C 2.059 179.709 177.584 0.110 0.000 1.176 74 A CA 1.347 53.451 52.037 0.111 0.000 0.631 74 A CB -0.268 18.782 19.000 0.083 0.000 0.814 74 A HN 0.237 nan 8.150 nan 0.000 0.446 75 K N -0.943 119.539 120.400 0.136 0.000 2.418 75 K HA 0.011 4.326 4.320 -0.009 0.000 0.195 75 K C -0.287 176.375 176.600 0.104 0.000 1.035 75 K CA 0.195 56.555 56.287 0.121 0.000 1.003 75 K CB 0.186 32.782 32.500 0.159 0.000 0.793 75 K HN 0.194 nan 8.250 nan 0.000 0.494 76 K N 1.363 121.857 120.400 0.156 0.000 3.148 76 K HA -0.129 4.186 4.320 -0.009 0.000 0.267 76 K C -0.824 175.815 176.600 0.066 0.000 0.996 76 K CA 0.861 57.217 56.287 0.116 0.000 0.737 76 K CB -2.275 30.218 32.500 -0.013 0.000 1.308 76 K HN 0.187 nan 8.250 nan 0.000 0.470 77 T N -0.473 114.165 114.554 0.140 0.000 2.893 77 T HA 0.507 4.851 4.350 -0.009 0.000 0.293 77 T C -0.806 173.853 174.700 -0.068 0.000 1.027 77 T CA -0.617 61.447 62.100 -0.061 0.000 0.988 77 T CB 2.904 71.653 68.868 -0.198 0.000 1.043 77 T HN 0.091 nan 8.240 nan 0.000 0.461 78 V N 3.701 123.537 119.914 -0.129 0.000 2.628 78 V HA 0.736 4.851 4.120 -0.009 0.000 0.306 78 V C -1.765 174.325 176.094 -0.007 0.000 1.045 78 V CA -0.571 61.748 62.300 0.031 0.000 0.905 78 V CB 1.181 33.130 31.823 0.211 0.000 0.997 78 V HN 0.867 nan 8.190 nan 0.000 0.436 79 Y N 5.187 125.741 120.300 0.423 0.000 2.509 79 Y HA 0.737 5.281 4.550 -0.010 0.000 0.341 79 Y C -0.413 175.606 175.900 0.197 0.000 1.038 79 Y CA -0.954 57.328 58.100 0.303 0.000 1.089 79 Y CB 2.064 40.605 38.460 0.135 0.000 1.241 79 Y HN 0.529 nan 8.280 nan 0.000 0.468 80 L N 2.808 123.992 121.223 -0.066 0.000 2.415 80 L HA 0.449 4.783 4.340 -0.009 0.000 0.268 80 L C -0.817 175.852 176.870 -0.336 0.000 0.984 80 L CA -0.582 54.029 54.840 -0.381 0.000 0.853 80 L CB 1.173 42.571 42.059 -1.102 0.000 1.215 80 L HN 0.664 nan 8.230 nan 0.000 0.419 81 Q N 3.948 123.649 119.800 -0.165 0.000 2.299 81 Q HA 0.798 5.132 4.340 -0.009 0.000 0.246 81 Q C -1.698 174.142 176.000 -0.267 0.000 0.935 81 Q CA 0.203 55.904 55.803 -0.169 0.000 0.887 81 Q CB 1.152 29.855 28.738 -0.058 0.000 1.223 81 Q HN 0.711 nan 8.270 nan 0.000 0.439 82 L N 2.311 123.599 121.223 0.109 0.000 2.643 82 L HA 0.469 4.804 4.340 -0.009 0.000 0.256 82 L C -1.163 175.763 176.870 0.095 0.000 0.931 82 L CA -0.684 54.238 54.840 0.137 0.000 0.895 82 L CB 2.342 44.454 42.059 0.089 0.000 1.430 82 L HN 0.612 nan 8.230 nan 0.000 0.419 83 K N 2.287 122.752 120.400 0.107 0.000 2.328 83 K HA 0.483 4.798 4.320 -0.009 0.000 0.246 83 K C -2.022 174.627 176.600 0.082 0.000 0.955 83 K CA -1.698 54.633 56.287 0.073 0.000 0.817 83 K CB 2.056 34.587 32.500 0.053 0.000 1.208 83 K HN 0.104 nan 8.250 nan 0.000 0.432 84 P HA -0.284 nan 4.420 nan 0.000 0.217 84 P C 0.783 178.127 177.300 0.074 0.000 1.151 84 P CA 1.377 64.514 63.100 0.061 0.000 0.849 84 P CB 0.175 31.901 31.700 0.043 0.000 0.787 85 E N -0.692 119.549 120.200 0.068 0.000 2.472 85 E HA -0.175 4.170 4.350 -0.009 0.000 0.200 85 E C 0.609 177.275 176.600 0.110 0.000 1.046 85 E CA 0.994 57.436 56.400 0.071 0.000 0.871 85 E CB -0.858 28.871 29.700 0.047 0.000 0.806 85 E HN 0.305 nan 8.360 nan 0.000 0.533 86 D N 1.500 121.996 120.400 0.159 0.000 2.355 86 D HA -0.011 4.624 4.640 -0.009 0.000 0.218 86 D C 0.015 176.501 176.300 0.310 0.000 1.004 86 D CA 0.432 54.602 54.000 0.283 0.000 0.880 86 D CB -0.032 40.991 40.800 0.372 0.000 0.911 86 D HN 0.064 nan 8.370 nan 0.000 0.528 87 T N 1.494 116.165 114.554 0.196 0.000 2.871 87 T HA 0.385 4.730 4.350 -0.009 0.000 0.296 87 T C 0.269 175.066 174.700 0.162 0.000 0.998 87 T CA 0.166 62.370 62.100 0.173 0.000 1.162 87 T CB 0.722 69.653 68.868 0.105 0.000 0.947 87 T HN 0.190 nan 8.240 nan 0.000 0.536 88 A N 3.008 125.947 122.820 0.199 0.000 2.489 88 A HA 0.524 4.839 4.320 -0.009 0.000 0.293 88 A C -1.048 176.630 177.584 0.157 0.000 1.004 88 A CA -0.863 51.230 52.037 0.094 0.000 0.626 88 A CB 0.629 19.575 19.000 -0.090 0.000 1.345 88 A HN 0.565 nan 8.150 nan 0.000 0.447 89 V N 1.389 121.345 119.914 0.070 0.000 2.461 89 V HA 0.372 4.487 4.120 -0.009 0.000 0.275 89 V C -0.930 175.222 176.094 0.096 0.000 1.047 89 V CA 0.210 62.589 62.300 0.132 0.000 0.955 89 V CB 0.326 32.197 31.823 0.079 0.000 0.988 89 V HN 0.634 nan 8.190 nan 0.000 0.471 90 Y N 3.099 123.515 120.300 0.192 0.000 2.328 90 Y HA 0.544 5.089 4.550 -0.009 0.000 0.337 90 Y C 0.808 176.971 175.900 0.439 0.000 1.008 90 Y CA -0.590 57.697 58.100 0.313 0.000 1.129 90 Y CB 1.795 40.387 38.460 0.219 0.000 1.185 90 Y HN 0.728 nan 8.280 nan 0.000 0.476 91 T N -0.296 114.613 114.554 0.593 0.000 2.887 91 T HA 0.482 4.827 4.350 -0.009 0.000 0.288 91 T C -0.731 174.247 174.700 0.463 0.000 1.021 91 T CA -0.879 61.515 62.100 0.490 0.000 1.000 91 T CB 1.272 70.354 68.868 0.356 0.000 1.034 91 T HN 0.726 nan 8.240 nan 0.000 0.467 92 c N 2.237 120.880 118.600 0.071 0.000 2.365 92 c HA 0.920 5.485 4.570 -0.009 0.000 0.351 92 c C 0.819 174.817 174.090 -0.153 0.000 1.240 92 c CA 0.206 56.328 56.329 -0.345 0.000 2.062 92 c CB -0.488 41.591 42.510 -0.717 0.000 2.387 92 c HN 1.239 nan 8.230 nan 0.000 0.537 93 G N 3.093 111.733 108.800 -0.266 0.000 2.571 93 G HA2 0.812 4.766 3.960 -0.009 0.000 0.304 93 G HA3 0.812 4.766 3.960 -0.009 0.000 0.304 93 G C -1.310 173.345 174.900 -0.410 0.000 1.314 93 G CA -0.074 44.626 45.100 -0.667 0.000 0.975 93 G HN 1.397 nan 8.290 nan 0.000 0.485 94 A N -0.061 122.532 122.820 -0.378 0.000 2.401 94 A HA 1.047 5.362 4.320 -0.009 0.000 0.310 94 A C 0.305 177.841 177.584 -0.081 0.000 1.075 94 A CA 0.078 52.078 52.037 -0.061 0.000 0.746 94 A CB 1.938 20.948 19.000 0.017 0.000 1.277 94 A HN 2.167 nan 8.150 nan 0.000 0.425 95 G N 0.661 109.593 108.800 0.219 0.000 2.450 95 G HA2 0.510 4.464 3.960 -0.009 0.000 0.273 95 G HA3 0.510 4.464 3.960 -0.009 0.000 0.273 95 G C -1.643 173.532 174.900 0.458 0.000 1.221 95 G CA -0.829 44.374 45.100 0.172 0.000 0.900 95 G HN 0.670 nan 8.290 nan 0.000 0.483 96 R N -0.031 120.695 120.500 0.378 0.000 2.439 96 R HA 0.442 4.776 4.340 -0.009 0.000 0.310 96 R C -0.602 175.776 176.300 0.130 0.000 0.955 96 R CA -0.727 55.523 56.100 0.250 0.000 0.853 96 R CB 2.055 32.468 30.300 0.188 0.000 1.171 96 R HN 0.416 nan 8.270 nan 0.000 0.449 97 I N 3.134 123.606 120.570 -0.163 0.000 2.578 97 I HA -0.191 3.973 4.170 -0.009 0.000 0.286 97 I C 1.325 177.326 176.117 -0.193 0.000 1.126 97 I CA 0.732 61.757 61.300 -0.458 0.000 1.380 97 I CB 0.644 38.203 38.000 -0.734 0.000 1.408 97 I HN 0.865 nan 8.210 nan 0.000 0.532 98 S N 4.909 120.621 115.700 0.020 0.000 2.413 98 S HA -0.296 4.169 4.470 -0.009 0.000 0.299 98 S C 1.330 175.903 174.600 -0.046 0.000 1.395 98 S CA 1.973 60.163 58.200 -0.016 0.000 1.381 98 S CB -1.535 61.686 63.200 0.035 0.000 1.679 98 S HN 0.925 nan 8.310 nan 0.000 0.753 99 W N 1.859 123.131 121.300 -0.047 0.000 2.465 99 W HA 0.355 5.011 4.660 -0.006 0.000 0.268 99 W C 0.285 176.697 176.519 -0.180 0.000 1.242 99 W CA 0.377 57.668 57.345 -0.090 0.000 1.248 99 W CB -1.036 28.386 29.460 -0.063 0.000 1.118 99 W HN 0.237 nan 8.180 nan 0.000 0.587 100 V N 3.116 122.461 119.914 -0.948 0.000 2.521 100 V HA -0.023 4.092 4.120 -0.009 0.000 0.286 100 V C 1.190 176.806 176.094 -0.797 0.000 1.034 100 V CA 0.975 62.559 62.300 -1.194 0.000 1.045 100 V CB 1.320 32.064 31.823 -1.798 0.000 0.974 100 V HN 0.071 nan 8.190 nan 0.000 0.480 101 T N 3.659 117.712 114.554 -0.835 0.000 3.004 101 T HA 0.111 4.456 4.350 -0.009 0.000 0.243 101 T C 0.196 174.264 174.700 -1.054 0.000 1.020 101 T CA 0.468 61.956 62.100 -1.021 0.000 1.145 101 T CB 0.208 68.146 68.868 -1.550 0.000 0.876 101 T HN 0.578 nan 8.240 nan 0.000 0.449 102 W N 0.401 121.378 121.300 -0.538 0.000 2.632 102 W HA 0.504 5.158 4.660 -0.010 0.000 0.328 102 W C -1.431 174.744 176.519 -0.573 0.000 1.044 102 W CA -1.860 55.234 57.345 -0.419 0.000 1.225 102 W CB 0.800 30.055 29.460 -0.342 0.000 1.396 102 W HN 0.174 nan 8.180 nan 0.000 0.499 103 W N 0.765 122.051 121.300 -0.023 0.000 2.736 103 W HA 0.550 5.206 4.660 -0.008 0.000 0.335 103 W C 0.627 177.112 176.519 -0.057 0.000 1.059 103 W CA -0.505 56.778 57.345 -0.103 0.000 1.226 103 W CB 1.640 31.006 29.460 -0.157 0.000 1.416 103 W HN 0.377 nan 8.180 nan 0.000 0.505 104 G N 0.920 109.838 108.800 0.197 0.000 2.588 104 G HA2 0.178 4.133 3.960 -0.009 0.000 0.281 104 G HA3 0.178 4.133 3.960 -0.009 0.000 0.281 104 G C 0.630 175.613 174.900 0.139 0.000 1.236 104 G CA -0.418 44.755 45.100 0.122 0.000 0.969 104 G HN 0.594 nan 8.290 nan 0.000 0.504 105 Q N -0.662 119.196 119.800 0.098 0.000 2.331 105 Q HA 0.288 4.623 4.340 -0.009 0.000 0.203 105 Q C 0.952 177.005 176.000 0.088 0.000 0.944 105 Q CA 0.864 56.710 55.803 0.073 0.000 0.892 105 Q CB 0.109 28.879 28.738 0.055 0.000 0.983 105 Q HN 1.552 nan 8.270 nan 0.000 0.482 106 G N 0.306 109.190 108.800 0.140 0.000 2.612 106 G HA2 -0.096 3.858 3.960 -0.009 0.000 0.686 106 G HA3 -0.096 3.858 3.960 -0.009 0.000 0.686 106 G C -1.128 173.884 174.900 0.187 0.000 1.274 106 G CA -0.248 44.965 45.100 0.189 0.000 0.849 106 G HN 0.321 nan 8.290 nan 0.000 0.595 107 T N -0.762 113.933 114.554 0.234 0.000 2.993 107 T HA 0.579 4.924 4.350 -0.009 0.000 0.312 107 T C -0.376 174.441 174.700 0.196 0.000 1.115 107 T CA -0.040 62.171 62.100 0.185 0.000 1.027 107 T CB 1.799 70.774 68.868 0.177 0.000 1.116 107 T HN 1.118 nan 8.240 nan 0.000 0.464 108 Q N 2.847 122.729 119.800 0.137 0.000 2.288 108 Q HA 0.608 4.942 4.340 -0.009 0.000 0.254 108 Q C -1.366 174.704 176.000 0.117 0.000 0.932 108 Q CA -0.234 55.652 55.803 0.138 0.000 0.902 108 Q CB 1.012 29.805 28.738 0.092 0.000 1.203 108 Q HN 0.501 nan 8.270 nan 0.000 0.415 109 V N 4.369 124.381 119.914 0.162 0.000 2.444 109 V HA 0.544 4.659 4.120 -0.009 0.000 0.294 109 V C -0.480 175.681 176.094 0.113 0.000 1.022 109 V CA -0.399 61.954 62.300 0.088 0.000 0.850 109 V CB 1.655 33.479 31.823 0.001 0.000 0.992 109 V HN 0.978 nan 8.190 nan 0.000 0.426 110 T N 2.184 116.777 114.554 0.064 0.000 2.824 110 T HA 0.772 5.116 4.350 -0.009 0.000 0.282 110 T C -0.906 173.823 174.700 0.048 0.000 0.993 110 T CA -0.696 61.442 62.100 0.065 0.000 0.967 110 T CB 1.692 70.590 68.868 0.051 0.000 0.960 110 T HN 0.261 nan 8.240 nan 0.000 0.441 111 V N 4.024 123.973 119.914 0.059 0.000 2.376 111 V HA 0.542 4.656 4.120 -0.009 0.000 0.287 111 V C 0.568 176.688 176.094 0.043 0.000 1.015 111 V CA -0.852 61.477 62.300 0.049 0.000 0.834 111 V CB 1.149 33.012 31.823 0.067 0.000 1.001 111 V HN 1.185 nan 8.190 nan 0.000 0.428 112 S N 3.651 119.370 115.700 0.032 0.000 2.610 112 S HA 0.536 5.001 4.470 -0.009 0.000 0.273 112 S C 0.429 175.044 174.600 0.025 0.000 1.274 112 S CA -0.487 57.729 58.200 0.027 0.000 1.023 112 S CB 1.446 64.658 63.200 0.021 0.000 0.962 112 S HN 0.551 nan 8.310 nan 0.000 0.523 113 S N 0.000 115.714 115.700 0.023 0.000 2.498 113 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 113 S CA 0.000 58.212 58.200 0.020 0.000 1.107 113 S CB 0.000 63.210 63.200 0.017 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517