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 2ny3_1_D DATA FIRST_RESID 3001 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYD NNGFLKHWGQ GTLVTVSSAS TKGPSVFPLA PXXXXXXGGT DATA SEQUENCE AALGcLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK 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 3001 E HA 0.000 nan 4.350 nan 0.000 0.291 3001 E C 0.000 176.445 176.600 -0.259 0.000 1.382 3001 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 3001 E CB 0.000 29.730 29.700 0.051 0.000 0.812 3002 V N -0.300 119.213 119.914 -0.669 0.000 2.612 3002 V HA 0.663 4.783 4.120 -0.001 0.000 0.301 3002 V C -0.214 175.661 176.094 -0.365 0.000 1.046 3002 V CA -0.870 61.122 62.300 -0.515 0.000 0.946 3002 V CB 1.696 33.142 31.823 -0.629 0.000 1.003 3002 V HN 0.456 nan 8.190 nan 0.000 0.459 3003 Q N 3.074 122.772 119.800 -0.170 0.000 2.271 3003 Q HA 0.702 5.041 4.340 -0.001 0.000 0.258 3003 Q C -0.932 175.038 176.000 -0.051 0.000 0.936 3003 Q CA -0.200 55.561 55.803 -0.070 0.000 0.909 3003 Q CB 1.754 30.471 28.738 -0.035 0.000 1.253 3003 Q HN 0.835 nan 8.270 nan 0.000 0.440 3004 L N 2.444 123.665 121.223 -0.003 0.000 2.298 3004 L HA 0.614 4.953 4.340 -0.001 0.000 0.284 3004 L C -0.876 175.998 176.870 0.007 0.000 1.013 3004 L CA -1.026 53.808 54.840 -0.010 0.000 0.824 3004 L CB 1.366 43.432 42.059 0.011 0.000 1.221 3004 L HN 0.252 nan 8.230 nan 0.000 0.418 3005 V N 3.058 122.960 119.914 -0.021 0.000 2.409 3005 V HA 0.332 4.452 4.120 -0.001 0.000 0.291 3005 V C 0.049 176.139 176.094 -0.007 0.000 1.020 3005 V CA -0.700 61.598 62.300 -0.002 0.000 0.848 3005 V CB 1.739 33.554 31.823 -0.012 0.000 0.990 3005 V HN 0.711 nan 8.190 nan 0.000 0.430 3006 E N 2.057 122.274 120.200 0.029 0.000 2.280 3006 E HA 0.495 4.844 4.350 -0.001 0.000 0.264 3006 E C 0.048 176.675 176.600 0.045 0.000 1.064 3006 E CA -0.500 55.934 56.400 0.056 0.000 0.900 3006 E CB 1.483 31.250 29.700 0.110 0.000 1.123 3006 E HN 0.774 nan 8.360 nan 0.000 0.418 3007 S N 0.044 115.777 115.700 0.056 0.000 2.608 3007 S HA 0.355 4.824 4.470 -0.001 0.000 0.261 3007 S C 0.614 175.231 174.600 0.028 0.000 1.314 3007 S CA -0.689 57.531 58.200 0.033 0.000 0.992 3007 S CB 0.920 64.140 63.200 0.033 0.000 0.935 3007 S HN 0.600 nan 8.310 nan 0.000 0.564 3008 G N -0.350 108.456 108.800 0.010 0.000 2.651 3008 G HA2 0.511 4.471 3.960 -0.001 0.000 0.260 3008 G HA3 0.511 4.471 3.960 -0.001 0.000 0.260 3008 G C 0.216 175.112 174.900 -0.007 0.000 1.216 3008 G CA -0.538 44.561 45.100 -0.001 0.000 0.913 3008 G HN 1.206 nan 8.290 nan 0.000 0.535 3009 A N -0.054 122.756 122.820 -0.017 0.000 2.520 3009 A HA 0.425 4.745 4.320 -0.001 0.000 0.235 3009 A C 0.410 177.977 177.584 -0.029 0.000 1.065 3009 A CA 0.304 52.327 52.037 -0.024 0.000 0.764 3009 A CB 0.161 19.137 19.000 -0.040 0.000 1.002 3009 A HN 0.579 nan 8.150 nan 0.000 0.502 3010 E N 0.487 120.670 120.200 -0.029 0.000 2.256 3010 E HA 0.562 4.912 4.350 -0.001 0.000 0.267 3010 E C -1.382 175.209 176.600 -0.015 0.000 0.892 3010 E CA -0.687 55.695 56.400 -0.029 0.000 0.775 3010 E CB 2.090 31.759 29.700 -0.051 0.000 1.207 3010 E HN 0.322 nan 8.360 nan 0.000 0.420 3011 V N 2.658 122.574 119.914 0.004 0.000 2.525 3011 V HA 0.416 4.535 4.120 -0.001 0.000 0.299 3011 V C -0.323 175.816 176.094 0.075 0.000 1.034 3011 V CA -0.864 61.466 62.300 0.050 0.000 0.863 3011 V CB 1.683 33.539 31.823 0.056 0.000 0.999 3011 V HN 0.446 nan 8.190 nan 0.000 0.423 3012 K N 3.042 123.499 120.400 0.096 0.000 2.435 3012 K HA 0.612 4.932 4.320 -0.001 0.000 0.251 3012 K C -0.950 175.702 176.600 0.086 0.000 0.954 3012 K CA -0.973 55.353 56.287 0.065 0.000 0.820 3012 K CB 2.748 35.262 32.500 0.023 0.000 1.292 3012 K HN 0.406 nan 8.250 nan 0.000 0.436 3013 K N 1.633 122.064 120.400 0.053 0.000 2.118 3013 K HA 0.368 4.688 4.320 -0.001 0.000 0.264 3013 K C -2.396 174.219 176.600 0.025 0.000 1.000 3013 K CA -2.043 54.267 56.287 0.037 0.000 0.929 3013 K CB 0.323 32.833 32.500 0.017 0.000 1.021 3013 K HN 0.251 nan 8.250 nan 0.000 0.463 3014 P HA -0.018 nan 4.420 nan 0.000 0.266 3014 P C 0.694 177.997 177.300 0.004 0.000 1.195 3014 P CA 0.787 63.896 63.100 0.015 0.000 0.768 3014 P CB 0.426 32.133 31.700 0.011 0.000 0.838 3015 G N 1.200 110.001 108.800 0.001 0.000 2.258 3015 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.233 3015 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.233 3015 G C 0.606 175.498 174.900 -0.013 0.000 1.006 3015 G CA 0.087 45.183 45.100 -0.007 0.000 0.620 3015 G HN 0.582 nan 8.290 nan 0.000 0.511 3016 S N 0.291 115.984 115.700 -0.012 0.000 2.617 3016 S HA 0.656 5.126 4.470 -0.001 0.000 0.259 3016 S C 0.736 175.314 174.600 -0.035 0.000 1.301 3016 S CA 0.413 58.601 58.200 -0.020 0.000 0.984 3016 S CB 1.275 64.467 63.200 -0.014 0.000 0.954 3016 S HN 1.537 nan 8.310 nan 0.000 0.572 3017 S N -0.476 115.195 115.700 -0.048 0.000 2.648 3017 S HA 0.812 5.282 4.470 -0.001 0.000 0.305 3017 S C -0.776 173.773 174.600 -0.086 0.000 1.094 3017 S CA -0.757 57.400 58.200 -0.071 0.000 0.983 3017 S CB 1.572 64.726 63.200 -0.076 0.000 1.101 3017 S HN 0.578 nan 8.310 nan 0.000 0.514 3018 V N 0.360 120.199 119.914 -0.124 0.000 2.925 3018 V HA 0.757 4.877 4.120 -0.001 0.000 0.311 3018 V C -1.564 174.424 176.094 -0.177 0.000 1.104 3018 V CA -0.790 61.423 62.300 -0.145 0.000 0.954 3018 V CB 2.177 33.891 31.823 -0.181 0.000 1.022 3018 V HN 1.092 nan 8.190 nan 0.000 0.427 3019 K N 4.498 124.810 120.400 -0.146 0.000 2.579 3019 K HA 0.697 5.016 4.320 -0.001 0.000 0.250 3019 K C -1.103 175.439 176.600 -0.096 0.000 0.952 3019 K CA -0.546 55.661 56.287 -0.133 0.000 0.857 3019 K CB 1.779 34.227 32.500 -0.087 0.000 1.123 3019 K HN 0.756 nan 8.250 nan 0.000 0.433 3020 V N 0.624 120.431 119.914 -0.179 0.000 2.732 3020 V HA 0.778 4.898 4.120 -0.001 0.000 0.310 3020 V C -0.281 175.814 176.094 0.002 0.000 1.053 3020 V CA -0.535 61.695 62.300 -0.116 0.000 0.957 3020 V CB 1.447 33.140 31.823 -0.217 0.000 1.018 3020 V HN 0.796 nan 8.190 nan 0.000 0.452 3021 S N 1.697 117.457 115.700 0.101 0.000 2.632 3021 S HA 0.791 5.261 4.470 -0.001 0.000 0.289 3021 S C -0.723 173.937 174.600 0.100 0.000 1.115 3021 S CA -0.454 57.752 58.200 0.011 0.000 0.889 3021 S CB 1.608 64.693 63.200 -0.192 0.000 1.116 3021 S HN 2.004 nan 8.310 nan 0.000 0.486 3022 c N 1.935 120.497 118.600 -0.062 0.000 2.727 3022 c HA 0.739 5.308 4.570 -0.001 0.000 0.369 3022 c C -1.054 172.904 174.090 -0.221 0.000 1.067 3022 c CA -0.486 55.783 56.329 -0.100 0.000 1.273 3022 c CB 0.287 42.693 42.510 -0.174 0.000 1.778 3022 c HN 1.109 nan 8.230 nan 0.000 0.467 3023 K N 4.510 124.805 120.400 -0.174 0.000 2.248 3023 K HA 0.731 5.050 4.320 -0.001 0.000 0.281 3023 K C -0.120 176.384 176.600 -0.160 0.000 1.054 3023 K CA 0.085 56.257 56.287 -0.192 0.000 0.903 3023 K CB 1.137 33.551 32.500 -0.143 0.000 1.077 3023 K HN 0.896 nan 8.250 nan 0.000 0.474 3024 A N 3.631 126.346 122.820 -0.175 0.000 2.260 3024 A HA 0.581 4.901 4.320 -0.001 0.000 0.308 3024 A C -0.810 176.730 177.584 -0.073 0.000 1.254 3024 A CA -0.525 51.464 52.037 -0.080 0.000 0.874 3024 A CB 0.552 19.594 19.000 0.070 0.000 1.153 3024 A HN 0.725 nan 8.150 nan 0.000 0.527 3025 S N 0.425 116.079 115.700 -0.075 0.000 2.568 3025 S HA 0.813 5.283 4.470 -0.001 0.000 0.293 3025 S C 0.839 175.395 174.600 -0.073 0.000 1.089 3025 S CA 0.088 58.248 58.200 -0.065 0.000 0.945 3025 S CB 1.817 64.982 63.200 -0.060 0.000 1.077 3025 S HN 2.127 nan 8.310 nan 0.000 0.485 3026 G N 0.943 109.716 108.800 -0.045 0.000 2.231 3026 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.206 3026 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.206 3026 G C -0.400 174.491 174.900 -0.015 0.000 0.996 3026 G CA 0.253 45.329 45.100 -0.040 0.000 0.645 3026 G HN 0.683 nan 8.290 nan 0.000 0.498 3027 D N -0.920 119.480 120.400 0.000 0.000 2.677 3027 D HA 0.562 5.202 4.640 -0.001 0.000 0.298 3027 D C -0.354 176.049 176.300 0.171 0.000 1.250 3027 D CA 0.215 54.270 54.000 0.093 0.000 0.888 3027 D CB 0.854 41.734 40.800 0.133 0.000 1.397 3027 D HN -0.037 nan 8.370 nan 0.000 0.461 3028 T N 1.926 116.649 114.554 0.281 0.000 2.738 3028 T HA 0.076 4.425 4.350 -0.001 0.000 0.293 3028 T C 1.124 176.071 174.700 0.411 0.000 0.913 3028 T CA -0.113 62.166 62.100 0.297 0.000 1.103 3028 T CB -0.154 68.867 68.868 0.255 0.000 0.880 3028 T HN 0.246 nan 8.240 nan 0.000 0.526 3029 F N 4.638 124.708 119.950 0.200 0.000 2.065 3029 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 3029 F C 1.958 177.956 175.800 0.331 0.000 1.112 3029 F CA 1.550 59.697 58.000 0.245 0.000 1.212 3029 F CB -0.302 38.784 39.000 0.145 0.000 0.975 3029 F HN 0.715 nan 8.300 nan 0.000 0.476 3030 I N -1.596 119.118 120.570 0.241 0.000 3.176 3030 I HA -0.059 4.111 4.170 -0.001 0.000 0.275 3030 I C 1.552 177.713 176.117 0.073 0.000 1.298 3030 I CA 0.866 62.227 61.300 0.101 0.000 1.445 3030 I CB -0.597 37.487 38.000 0.139 0.000 1.075 3030 I HN 0.084 nan 8.210 nan 0.000 0.482 3031 R N -0.214 120.348 120.500 0.102 0.000 2.310 3031 R HA 0.219 4.558 4.340 -0.001 0.000 0.202 3031 R C -0.704 175.348 176.300 -0.413 0.000 0.933 3031 R CA 0.094 56.118 56.100 -0.126 0.000 1.054 3031 R CB 0.078 30.327 30.300 -0.086 0.000 0.985 3031 R HN 0.325 nan 8.270 nan 0.000 0.489 3032 Y N -0.255 119.874 120.300 -0.284 0.000 2.468 3032 Y HA 0.249 4.799 4.550 -0.001 0.000 0.342 3032 Y C 0.435 175.964 175.900 -0.619 0.000 1.021 3032 Y CA -1.098 56.684 58.100 -0.529 0.000 1.079 3032 Y CB 1.879 39.910 38.460 -0.715 0.000 1.226 3032 Y HN -0.128 nan 8.280 nan 0.000 0.460 3033 S N 1.573 116.961 115.700 -0.520 0.000 2.593 3033 S HA 0.816 5.286 4.470 -0.001 0.000 0.297 3033 S C -1.249 172.960 174.600 -0.652 0.000 1.112 3033 S CA -0.640 57.336 58.200 -0.374 0.000 1.043 3033 S CB 0.944 64.053 63.200 -0.152 0.000 1.054 3033 S HN 0.381 nan 8.310 nan 0.000 0.516 3034 F N 0.192 120.095 119.950 -0.077 0.000 2.551 3034 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 3034 F C 0.478 176.199 175.800 -0.132 0.000 1.089 3034 F CA -0.521 57.395 58.000 -0.141 0.000 0.915 3034 F CB 2.788 41.693 39.000 -0.158 0.000 1.186 3034 F HN 0.568 nan 8.300 nan 0.000 0.456 3035 T N 0.953 115.464 114.554 -0.072 0.000 2.900 3035 T HA 0.369 4.719 4.350 -0.001 0.000 0.295 3035 T C -1.596 172.951 174.700 -0.254 0.000 1.044 3035 T CA -0.703 61.334 62.100 -0.107 0.000 0.995 3035 T CB 1.047 69.877 68.868 -0.063 0.000 1.072 3035 T HN 0.391 nan 8.240 nan 0.000 0.473 3036 W N 1.652 122.886 121.300 -0.111 0.000 2.529 3036 W HA 0.674 5.334 4.660 -0.000 0.000 0.321 3036 W C -0.863 175.636 176.519 -0.033 0.000 1.047 3036 W CA -0.577 56.760 57.345 -0.013 0.000 1.216 3036 W CB 1.339 30.828 29.460 0.048 0.000 1.357 3036 W HN 0.308 nan 8.180 nan 0.000 0.489 3037 V N 4.349 124.466 119.914 0.338 0.000 2.588 3037 V HA 0.572 4.691 4.120 -0.001 0.000 0.304 3037 V C -0.249 176.076 176.094 0.385 0.000 1.042 3037 V CA -1.323 61.183 62.300 0.343 0.000 0.877 3037 V CB 1.641 33.720 31.823 0.426 0.000 0.996 3037 V HN 0.584 nan 8.190 nan 0.000 0.425 3038 R N 3.087 123.696 120.500 0.183 0.000 2.787 3038 R HA 0.844 5.184 4.340 -0.001 0.000 0.271 3038 R C -0.741 175.589 176.300 0.049 0.000 0.993 3038 R CA -0.895 55.155 56.100 -0.083 0.000 0.993 3038 R CB 1.781 31.773 30.300 -0.514 0.000 1.155 3038 R HN 0.632 nan 8.270 nan 0.000 0.486 3039 Q N 1.351 121.146 119.800 -0.009 0.000 2.350 3039 Q HA 0.448 4.787 4.340 -0.001 0.000 0.255 3039 Q C -1.441 174.567 176.000 0.013 0.000 0.951 3039 Q CA -0.560 55.289 55.803 0.078 0.000 0.751 3039 Q CB 2.040 30.921 28.738 0.237 0.000 1.296 3039 Q HN 0.876 nan 8.270 nan 0.000 0.453 3040 A N 4.772 127.600 122.820 0.014 0.000 2.386 3040 A HA 0.530 4.849 4.320 -0.001 0.000 0.248 3040 A C -2.227 175.390 177.584 0.055 0.000 1.082 3040 A CA -1.085 50.970 52.037 0.029 0.000 0.789 3040 A CB -0.134 18.888 19.000 0.037 0.000 1.025 3040 A HN 0.594 nan 8.150 nan 0.000 0.490 3041 P HA 0.115 nan 4.420 nan 0.000 0.260 3041 P C 0.922 178.266 177.300 0.074 0.000 1.185 3041 P CA 1.739 64.886 63.100 0.079 0.000 0.763 3041 P CB 0.357 32.119 31.700 0.103 0.000 0.776 3042 G N 2.020 110.862 108.800 0.070 0.000 2.184 3042 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 3042 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 3042 G C 0.194 175.125 174.900 0.053 0.000 0.975 3042 G CA 0.037 45.174 45.100 0.061 0.000 0.642 3042 G HN 0.593 nan 8.290 nan 0.000 0.536 3043 Q N -0.561 119.272 119.800 0.055 0.000 2.427 3043 Q HA 0.612 4.952 4.340 -0.001 0.000 0.232 3043 Q C 0.976 177.007 176.000 0.052 0.000 1.018 3043 Q CA -0.415 55.417 55.803 0.049 0.000 0.965 3043 Q CB 1.257 30.023 28.738 0.047 0.000 1.232 3043 Q HN 0.344 nan 8.270 nan 0.000 0.510 3044 G N -0.214 108.616 108.800 0.050 0.000 2.532 3044 G HA2 0.496 4.456 3.960 -0.001 0.000 0.291 3044 G HA3 0.496 4.456 3.960 -0.001 0.000 0.291 3044 G C -0.622 174.325 174.900 0.079 0.000 1.349 3044 G CA -0.748 44.385 45.100 0.054 0.000 1.038 3044 G HN 0.364 nan 8.290 nan 0.000 0.518 3045 L N -0.005 121.273 121.223 0.091 0.000 2.397 3045 L HA 0.375 4.715 4.340 -0.001 0.000 0.271 3045 L C 0.354 177.320 176.870 0.159 0.000 1.148 3045 L CA -0.075 54.851 54.840 0.145 0.000 0.825 3045 L CB 1.125 43.277 42.059 0.156 0.000 1.117 3045 L HN 0.534 nan 8.230 nan 0.000 0.456 3046 E N 2.581 122.893 120.200 0.186 0.000 2.216 3046 E HA 0.120 4.469 4.350 -0.001 0.000 0.260 3046 E C -1.473 175.297 176.600 0.282 0.000 0.880 3046 E CA -0.795 55.722 56.400 0.195 0.000 0.765 3046 E CB 1.129 30.900 29.700 0.118 0.000 1.174 3046 E HN 0.487 nan 8.360 nan 0.000 0.417 3047 W N 6.533 127.914 121.300 0.136 0.000 2.308 3047 W HA 0.074 4.734 4.660 -0.001 0.000 0.324 3047 W C 0.361 176.990 176.519 0.184 0.000 1.387 3047 W CA 0.293 57.735 57.345 0.161 0.000 1.250 3047 W CB 0.633 30.172 29.460 0.131 0.000 1.257 3047 W HN 0.711 nan 8.180 nan 0.000 0.554 3048 M N 4.380 123.829 119.600 -0.251 0.000 2.691 3048 M HA 0.349 4.828 4.480 -0.001 0.000 0.261 3048 M C 0.972 176.963 176.300 -0.516 0.000 1.227 3048 M CA 0.960 56.154 55.300 -0.177 0.000 1.197 3048 M CB 0.245 32.868 32.600 0.038 0.000 1.294 3048 M HN 0.529 nan 8.290 nan 0.000 0.508 3049 G N 0.559 108.681 108.800 -1.129 0.000 2.316 3049 G HA2 0.460 4.419 3.960 -0.001 0.000 0.296 3049 G HA3 0.460 4.419 3.960 -0.001 0.000 0.296 3049 G C -2.003 172.534 174.900 -0.605 0.000 1.399 3049 G CA -0.895 43.613 45.100 -0.986 0.000 0.833 3049 G HN 0.195 nan 8.290 nan 0.000 0.565 3050 R N -0.432 119.940 120.500 -0.214 0.000 2.584 3050 R HA 0.687 5.027 4.340 -0.001 0.000 0.276 3050 R C -1.718 174.604 176.300 0.038 0.000 1.046 3050 R CA -0.872 55.256 56.100 0.047 0.000 0.906 3050 R CB 1.948 32.427 30.300 0.298 0.000 1.215 3050 R HN 0.721 nan 8.270 nan 0.000 0.449 3051 I N 5.531 126.151 120.570 0.083 0.000 2.378 3051 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 3051 I C -0.590 175.572 176.117 0.074 0.000 0.992 3051 I CA -1.055 60.279 61.300 0.057 0.000 1.154 3051 I CB 1.299 39.367 38.000 0.114 0.000 1.315 3051 I HN 0.679 nan 8.210 nan 0.000 0.448 3052 I N 7.957 128.547 120.570 0.033 0.000 2.311 3052 I HA 0.047 4.217 4.170 -0.001 0.000 0.297 3052 I C 1.345 177.459 176.117 -0.004 0.000 1.131 3052 I CA 0.043 61.359 61.300 0.027 0.000 1.289 3052 I CB 0.639 38.605 38.000 -0.057 0.000 1.446 3052 I HN 0.684 nan 8.210 nan 0.000 0.524 3053 T N 5.060 119.634 114.554 0.034 0.000 2.684 3053 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 3053 T C 1.907 176.613 174.700 0.011 0.000 1.036 3053 T CA 1.464 63.577 62.100 0.022 0.000 1.148 3053 T CB -0.109 68.718 68.868 -0.068 0.000 0.863 3053 T HN 0.586 nan 8.240 nan 0.000 0.436 3054 I N 0.326 120.887 120.570 -0.015 0.000 2.335 3054 I HA -0.101 4.069 4.170 -0.001 0.000 0.251 3054 I C 1.541 177.622 176.117 -0.060 0.000 1.129 3054 I CA 1.274 62.557 61.300 -0.028 0.000 1.402 3054 I CB -0.060 37.909 38.000 -0.053 0.000 1.069 3054 I HN 0.095 nan 8.210 nan 0.000 0.424 3055 L N -0.159 120.997 121.223 -0.111 0.000 2.477 3055 L HA 0.110 4.450 4.340 -0.001 0.000 0.220 3055 L C 0.743 177.582 176.870 -0.052 0.000 1.106 3055 L CA 0.804 55.584 54.840 -0.100 0.000 0.851 3055 L CB -0.874 41.093 42.059 -0.154 0.000 0.994 3055 L HN 0.299 nan 8.230 nan 0.000 0.462 3056 D N -0.561 119.824 120.400 -0.026 0.000 2.800 3056 D HA -0.176 4.464 4.640 -0.001 0.000 0.232 3056 D C -0.662 175.618 176.300 -0.033 0.000 1.137 3056 D CA 0.388 54.390 54.000 0.003 0.000 0.718 3056 D CB -0.792 40.021 40.800 0.021 0.000 1.084 3056 D HN -0.017 nan 8.370 nan 0.000 0.432 3057 V N 0.261 120.128 119.914 -0.078 0.000 2.487 3057 V HA 0.861 4.980 4.120 -0.001 0.000 0.298 3057 V C 0.436 176.367 176.094 -0.272 0.000 1.028 3057 V CA -0.191 62.010 62.300 -0.166 0.000 0.860 3057 V CB 1.695 33.417 31.823 -0.168 0.000 0.991 3057 V HN 0.386 nan 8.190 nan 0.000 0.427 3058 A N 3.913 126.504 122.820 -0.381 0.000 2.355 3058 A HA 0.899 5.218 4.320 -0.001 0.000 0.324 3058 A C -1.026 176.025 177.584 -0.888 0.000 1.117 3058 A CA -0.505 51.226 52.037 -0.510 0.000 0.785 3058 A CB 0.937 19.719 19.000 -0.364 0.000 1.254 3058 A HN 0.970 nan 8.150 nan 0.000 0.453 3059 H N -0.564 118.223 119.070 -0.471 0.000 2.622 3059 H HA 0.634 5.190 4.556 -0.001 0.000 0.363 3059 H C -1.556 173.494 175.328 -0.464 0.000 1.151 3059 H CA -0.143 55.694 56.048 -0.352 0.000 1.184 3059 H CB 1.619 31.394 29.762 0.021 0.000 1.643 3059 H HN 0.666 nan 8.280 nan 0.000 0.531 3060 Y N -0.181 120.287 120.300 0.280 0.000 2.570 3060 Y HA 0.570 5.120 4.550 -0.001 0.000 0.345 3060 Y C 0.096 176.187 175.900 0.319 0.000 1.014 3060 Y CA -1.559 56.629 58.100 0.148 0.000 1.063 3060 Y CB 1.495 40.006 38.460 0.084 0.000 1.272 3060 Y HN 0.732 nan 8.280 nan 0.000 0.477 3061 A N 2.501 125.598 122.820 0.462 0.000 2.498 3061 A HA 0.231 4.551 4.320 -0.001 0.000 0.239 3061 A C -1.883 175.926 177.584 0.375 0.000 1.068 3061 A CA -1.035 51.313 52.037 0.519 0.000 0.766 3061 A CB -0.087 19.193 19.000 0.467 0.000 1.003 3061 A HN 0.630 nan 8.150 nan 0.000 0.497 3062 P HA -0.173 nan 4.420 nan 0.000 0.215 3062 P C 0.937 178.321 177.300 0.139 0.000 1.153 3062 P CA 1.543 64.764 63.100 0.202 0.000 0.853 3062 P CB -0.115 31.669 31.700 0.139 0.000 0.788 3063 H N -1.872 117.275 119.070 0.128 0.000 2.561 3063 H HA 0.026 4.581 4.556 -0.001 0.000 0.278 3063 H C 1.081 176.457 175.328 0.080 0.000 1.014 3063 H CA 0.526 56.632 56.048 0.097 0.000 1.211 3063 H CB 0.066 29.887 29.762 0.099 0.000 1.365 3063 H HN 0.105 nan 8.280 nan 0.000 0.594 3064 L N 0.134 121.474 121.223 0.194 0.000 2.642 3064 L HA 0.080 4.419 4.340 -0.001 0.000 0.233 3064 L C 0.899 177.782 176.870 0.023 0.000 1.077 3064 L CA 0.443 55.343 54.840 0.101 0.000 0.879 3064 L CB 0.007 42.127 42.059 0.101 0.000 1.151 3064 L HN 0.039 nan 8.230 nan 0.000 0.495 3065 Q N 0.402 120.239 119.800 0.062 0.000 2.368 3065 Q HA 0.163 4.503 4.340 -0.001 0.000 0.331 3065 Q C 1.307 177.287 176.000 -0.033 0.000 1.086 3065 Q CA 1.553 57.371 55.803 0.024 0.000 1.031 3065 Q CB 0.214 29.005 28.738 0.090 0.000 1.125 3065 Q HN 0.521 nan 8.270 nan 0.000 0.389 3066 G N 3.531 112.276 108.800 -0.091 0.000 2.475 3066 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.209 3066 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.209 3066 G C 0.643 175.475 174.900 -0.114 0.000 1.127 3066 G CA 0.254 45.307 45.100 -0.078 0.000 0.681 3066 G HN 0.628 nan 8.290 nan 0.000 0.517 3067 R N 0.150 120.577 120.500 -0.122 0.000 2.432 3067 R HA 0.670 5.009 4.340 -0.001 0.000 0.260 3067 R C 0.232 176.429 176.300 -0.171 0.000 0.935 3067 R CA 0.391 56.420 56.100 -0.118 0.000 1.080 3067 R CB 0.779 31.038 30.300 -0.068 0.000 1.155 3067 R HN 0.693 nan 8.270 nan 0.000 0.531 3068 V N 1.085 120.829 119.914 -0.282 0.000 2.604 3068 V HA 0.507 4.626 4.120 -0.001 0.000 0.305 3068 V C -1.238 174.529 176.094 -0.546 0.000 1.043 3068 V CA -0.295 61.793 62.300 -0.354 0.000 0.888 3068 V CB 2.272 33.910 31.823 -0.307 0.000 0.995 3068 V HN 0.320 nan 8.190 nan 0.000 0.429 3069 T N 7.718 122.086 114.554 -0.311 0.000 2.879 3069 T HA 0.599 4.948 4.350 -0.001 0.000 0.290 3069 T C -0.638 174.080 174.700 0.031 0.000 0.993 3069 T CA -0.145 61.867 62.100 -0.148 0.000 0.975 3069 T CB 1.218 70.034 68.868 -0.087 0.000 0.981 3069 T HN 0.508 nan 8.240 nan 0.000 0.439 3070 I N 3.691 124.430 120.570 0.282 0.000 2.378 3070 I HA 0.493 4.663 4.170 -0.001 0.000 0.291 3070 I C 0.548 176.795 176.117 0.217 0.000 0.992 3070 I CA -0.592 60.852 61.300 0.240 0.000 1.154 3070 I CB 1.750 39.946 38.000 0.326 0.000 1.315 3070 I HN 0.704 nan 8.210 nan 0.000 0.448 3071 T N 2.425 117.115 114.554 0.227 0.000 2.907 3071 T HA 0.906 5.256 4.350 -0.001 0.000 0.290 3071 T C -0.669 174.215 174.700 0.308 0.000 1.066 3071 T CA -0.978 61.256 62.100 0.223 0.000 1.012 3071 T CB 2.314 71.276 68.868 0.158 0.000 1.184 3071 T HN 0.650 nan 8.240 nan 0.000 0.522 3072 A N 0.750 123.739 122.820 0.283 0.000 2.422 3072 A HA 0.669 4.988 4.320 -0.001 0.000 0.302 3072 A C -1.415 176.356 177.584 0.312 0.000 1.041 3072 A CA -0.701 51.538 52.037 0.338 0.000 0.708 3072 A CB 1.682 20.893 19.000 0.352 0.000 1.257 3072 A HN 0.815 nan 8.150 nan 0.000 0.414 3073 D N 1.887 122.452 120.400 0.275 0.000 2.460 3073 D HA 0.302 4.941 4.640 -0.001 0.000 0.232 3073 D C 0.730 177.039 176.300 0.014 0.000 1.079 3073 D CA -0.234 53.861 54.000 0.158 0.000 0.864 3073 D CB 1.088 41.998 40.800 0.184 0.000 1.048 3073 D HN 0.511 nan 8.370 nan 0.000 0.523 3074 K N 0.787 121.259 120.400 0.120 0.000 2.147 3074 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 3074 K C 1.899 178.457 176.600 -0.071 0.000 1.049 3074 K CA 1.253 57.599 56.287 0.099 0.000 0.936 3074 K CB 0.129 32.765 32.500 0.227 0.000 0.722 3074 K HN 0.378 nan 8.250 nan 0.000 0.446 3075 S N 0.161 115.838 115.700 -0.038 0.000 2.447 3075 S HA -0.098 4.371 4.470 -0.001 0.000 0.233 3075 S C 1.748 176.287 174.600 -0.102 0.000 1.006 3075 S CA 1.409 59.580 58.200 -0.048 0.000 0.957 3075 S CB -0.310 62.882 63.200 -0.015 0.000 0.773 3075 S HN 0.363 nan 8.310 nan 0.000 0.507 3076 T N -2.956 111.501 114.554 -0.163 0.000 3.084 3076 T HA 0.382 4.731 4.350 -0.001 0.000 0.270 3076 T C 0.407 174.886 174.700 -0.368 0.000 1.008 3076 T CA 0.240 62.226 62.100 -0.189 0.000 0.900 3076 T CB -0.276 68.531 68.868 -0.101 0.000 1.084 3076 T HN 0.224 nan 8.240 nan 0.000 0.538 3077 S N 1.202 116.498 115.700 -0.673 0.000 3.549 3077 S HA -0.138 4.332 4.470 -0.001 0.000 0.366 3077 S C 0.131 174.122 174.600 -1.015 0.000 1.012 3077 S CA 0.895 58.272 58.200 -1.371 0.000 1.141 3077 S CB -2.008 60.741 63.200 -0.753 0.000 0.910 3077 S HN 0.833 nan 8.310 nan 0.000 0.471 3078 T N 1.106 115.247 114.554 -0.688 0.000 2.841 3078 T HA 0.574 4.924 4.350 -0.001 0.000 0.283 3078 T C 0.071 174.591 174.700 -0.301 0.000 1.000 3078 T CA -0.570 61.265 62.100 -0.443 0.000 0.977 3078 T CB 1.854 70.466 68.868 -0.427 0.000 0.979 3078 T HN 0.073 nan 8.240 nan 0.000 0.446 3079 V N 3.577 123.298 119.914 -0.321 0.000 2.483 3079 V HA 0.535 4.654 4.120 -0.001 0.000 0.295 3079 V C -1.170 174.872 176.094 -0.087 0.000 1.035 3079 V CA -0.811 61.431 62.300 -0.097 0.000 0.896 3079 V CB 0.955 32.674 31.823 -0.174 0.000 0.986 3079 V HN 0.808 nan 8.190 nan 0.000 0.447 3080 Y N 3.842 124.290 120.300 0.246 0.000 2.485 3080 Y HA 0.662 5.212 4.550 -0.000 0.000 0.345 3080 Y C -0.245 175.615 175.900 -0.067 0.000 0.998 3080 Y CA -1.010 57.159 58.100 0.115 0.000 1.059 3080 Y CB 1.921 40.388 38.460 0.012 0.000 1.234 3080 Y HN 0.369 nan 8.280 nan 0.000 0.461 3081 L N 3.498 124.515 121.223 -0.343 0.000 2.349 3081 L HA 0.518 4.857 4.340 -0.001 0.000 0.278 3081 L C -1.057 175.558 176.870 -0.426 0.000 0.996 3081 L CA -0.452 53.963 54.840 -0.708 0.000 0.825 3081 L CB 1.553 42.541 42.059 -1.785 0.000 1.243 3081 L HN 0.880 nan 8.230 nan 0.000 0.412 3082 E N 5.164 125.195 120.200 -0.281 0.000 2.171 3082 E HA 0.471 4.821 4.350 -0.001 0.000 0.271 3082 E C -1.768 174.691 176.600 -0.234 0.000 0.916 3082 E CA -0.645 55.616 56.400 -0.231 0.000 0.774 3082 E CB 2.073 31.677 29.700 -0.160 0.000 1.128 3082 E HN 0.679 nan 8.360 nan 0.000 0.403 3083 L N 4.933 126.021 121.223 -0.225 0.000 2.376 3083 L HA 0.527 4.867 4.340 -0.001 0.000 0.275 3083 L C -0.518 176.273 176.870 -0.132 0.000 0.987 3083 L CA -0.604 54.130 54.840 -0.178 0.000 0.828 3083 L CB 1.382 43.328 42.059 -0.189 0.000 1.249 3083 L HN 0.621 nan 8.230 nan 0.000 0.409 3084 R N 3.196 123.633 120.500 -0.105 0.000 2.674 3084 R HA 0.398 4.738 4.340 -0.001 0.000 0.266 3084 R C -0.078 176.190 176.300 -0.053 0.000 1.016 3084 R CA -0.853 55.200 56.100 -0.079 0.000 1.062 3084 R CB 0.705 30.957 30.300 -0.078 0.000 1.142 3084 R HN 0.624 nan 8.270 nan 0.000 0.517 3085 N N 0.861 119.536 118.700 -0.041 0.000 2.714 3085 N HA -0.195 4.545 4.740 -0.001 0.000 0.253 3085 N C -0.812 174.690 175.510 -0.013 0.000 1.024 3085 N CA 0.643 53.678 53.050 -0.024 0.000 0.726 3085 N CB -1.241 37.233 38.487 -0.021 0.000 0.908 3085 N HN 0.482 nan 8.380 nan 0.000 0.542 3086 L N 0.384 121.598 121.223 -0.015 0.000 2.485 3086 L HA 0.077 4.416 4.340 -0.001 0.000 0.275 3086 L C 1.352 178.233 176.870 0.018 0.000 1.207 3086 L CA 0.546 55.387 54.840 0.001 0.000 0.855 3086 L CB 0.392 42.448 42.059 -0.005 0.000 1.114 3086 L HN 0.071 nan 8.230 nan 0.000 0.485 3087 R N 0.637 121.158 120.500 0.035 0.000 2.832 3087 R HA 0.263 4.603 4.340 -0.001 0.000 0.271 3087 R C 1.112 177.446 176.300 0.057 0.000 0.996 3087 R CA -0.273 55.851 56.100 0.040 0.000 0.977 3087 R CB 1.667 31.992 30.300 0.042 0.000 1.168 3087 R HN 0.754 nan 8.270 nan 0.000 0.482 3088 S N 0.257 115.988 115.700 0.052 0.000 2.402 3088 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 3088 S C 1.091 175.738 174.600 0.079 0.000 1.030 3088 S CA 1.804 60.043 58.200 0.065 0.000 1.003 3088 S CB -0.389 62.839 63.200 0.046 0.000 0.813 3088 S HN 0.795 nan 8.310 nan 0.000 0.477 3089 D N 0.942 121.384 120.400 0.070 0.000 2.363 3089 D HA -0.052 4.588 4.640 -0.001 0.000 0.226 3089 D C 0.303 176.659 176.300 0.094 0.000 1.020 3089 D CA 0.458 54.503 54.000 0.074 0.000 0.892 3089 D CB -0.338 40.499 40.800 0.062 0.000 0.900 3089 D HN 0.322 nan 8.370 nan 0.000 0.531 3090 D N 1.049 121.517 120.400 0.113 0.000 2.349 3090 D HA -0.023 4.617 4.640 -0.001 0.000 0.224 3090 D C 0.186 176.621 176.300 0.226 0.000 1.029 3090 D CA 0.364 54.467 54.000 0.172 0.000 0.879 3090 D CB 0.045 40.939 40.800 0.157 0.000 0.906 3090 D HN 0.077 nan 8.370 nan 0.000 0.528 3091 T N 1.511 116.165 114.554 0.168 0.000 2.793 3091 T HA 0.404 4.753 4.350 -0.001 0.000 0.289 3091 T C 0.214 174.999 174.700 0.141 0.000 0.956 3091 T CA 0.093 62.298 62.100 0.176 0.000 1.177 3091 T CB 0.617 69.580 68.868 0.158 0.000 0.897 3091 T HN 0.137 nan 8.240 nan 0.000 0.533 3092 A N 3.241 126.157 122.820 0.160 0.000 2.567 3092 A HA 0.590 4.909 4.320 -0.001 0.000 0.291 3092 A C -0.969 176.623 177.584 0.013 0.000 1.048 3092 A CA -0.836 51.200 52.037 -0.002 0.000 0.661 3092 A CB 0.847 19.695 19.000 -0.253 0.000 1.288 3092 A HN 0.544 nan 8.150 nan 0.000 0.424 3093 V N 1.182 121.038 119.914 -0.097 0.000 2.461 3093 V HA 0.343 4.463 4.120 -0.001 0.000 0.275 3093 V C -0.924 174.969 176.094 -0.335 0.000 1.047 3093 V CA 0.225 62.420 62.300 -0.176 0.000 0.955 3093 V CB 0.328 31.974 31.823 -0.296 0.000 0.988 3093 V HN 0.652 nan 8.190 nan 0.000 0.471 3094 Y N 4.561 124.755 120.300 -0.177 0.000 2.331 3094 Y HA 0.566 5.116 4.550 -0.001 0.000 0.338 3094 Y C -0.208 175.710 175.900 0.031 0.000 0.976 3094 Y CA -0.394 57.731 58.100 0.041 0.000 1.137 3094 Y CB 1.233 39.771 38.460 0.130 0.000 1.172 3094 Y HN 0.504 nan 8.280 nan 0.000 0.478 3095 F N 2.471 122.683 119.950 0.437 0.000 2.436 3095 F HA 0.416 4.943 4.527 -0.001 0.000 0.340 3095 F C 0.166 175.976 175.800 0.017 0.000 1.113 3095 F CA -0.989 57.197 58.000 0.310 0.000 1.022 3095 F CB 0.953 40.224 39.000 0.452 0.000 1.128 3095 F HN 0.416 nan 8.300 nan 0.000 0.466 3096 c N 3.783 122.256 118.600 -0.212 0.000 2.388 3096 c HA 0.927 5.496 4.570 -0.001 0.000 0.362 3096 c C -0.057 173.775 174.090 -0.429 0.000 1.266 3096 c CA -0.112 55.681 56.329 -0.892 0.000 2.028 3096 c CB -0.898 40.913 42.510 -1.165 0.000 2.440 3096 c HN 0.961 nan 8.230 nan 0.000 0.547 3097 A N 4.019 126.523 122.820 -0.526 0.000 2.594 3097 A HA 0.996 5.315 4.320 -0.001 0.000 0.291 3097 A C -0.379 177.021 177.584 -0.307 0.000 1.105 3097 A CA 0.092 51.773 52.037 -0.592 0.000 0.694 3097 A CB 1.428 19.609 19.000 -1.365 0.000 1.291 3097 A HN 1.846 nan 8.150 nan 0.000 0.410 3098 G N -1.398 107.250 108.800 -0.254 0.000 2.682 3098 G HA2 0.726 4.686 3.960 -0.001 0.000 0.290 3098 G HA3 0.726 4.686 3.960 -0.001 0.000 0.290 3098 G C -1.866 172.956 174.900 -0.130 0.000 1.425 3098 G CA -0.063 44.885 45.100 -0.253 0.000 0.807 3098 G HN 1.875 nan 8.290 nan 0.000 0.482 3099 V N -0.347 119.468 119.914 -0.165 0.000 3.048 3099 V HA 0.612 4.731 4.120 -0.001 0.000 0.303 3099 V C -1.657 174.250 176.094 -0.311 0.000 1.214 3099 V CA -1.010 61.202 62.300 -0.148 0.000 0.984 3099 V CB 1.880 33.431 31.823 -0.452 0.000 1.054 3099 V HN 0.981 nan 8.190 nan 0.000 0.430 3100 Y N 4.029 124.008 120.300 -0.534 0.000 2.442 3100 Y HA 0.365 4.915 4.550 -0.001 0.000 0.330 3100 Y C 1.168 176.673 175.900 -0.658 0.000 1.129 3100 Y CA 0.417 57.940 58.100 -0.962 0.000 1.365 3100 Y CB 1.231 39.298 38.460 -0.655 0.000 1.233 3100 Y HN 0.744 nan 8.280 nan 0.000 0.529 3101 E N 4.025 123.458 120.200 -1.278 0.000 2.526 3101 E HA 0.274 4.624 4.350 -0.001 0.000 0.208 3101 E C 0.756 176.734 176.600 -1.037 0.000 0.997 3101 E CA 0.603 56.328 56.400 -1.126 0.000 0.961 3101 E CB 0.428 29.228 29.700 -1.500 0.000 1.030 3101 E HN 0.964 nan 8.360 nan 0.000 0.483 3102 G N 1.712 109.659 108.800 -1.420 0.000 2.498 3102 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.651 3102 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.651 3102 G C -0.697 173.889 174.900 -0.524 0.000 1.284 3102 G CA -0.819 43.839 45.100 -0.736 0.000 0.950 3102 G HN 0.088 nan 8.290 nan 0.000 0.511 3103 E N 0.979 121.087 120.200 -0.154 0.000 2.053 3103 E HA 0.342 4.691 4.350 -0.001 0.000 0.297 3103 E C 1.803 178.388 176.600 -0.025 0.000 1.173 3103 E CA 0.398 56.775 56.400 -0.039 0.000 1.219 3103 E CB -0.202 29.513 29.700 0.024 0.000 1.103 3103 E HN 0.833 nan 8.360 nan 0.000 0.476 3104 A N 2.950 125.749 122.820 -0.036 0.000 1.940 3104 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 3104 A C 1.724 179.341 177.584 0.055 0.000 1.176 3104 A CA 1.712 53.803 52.037 0.090 0.000 0.631 3104 A CB -0.119 18.994 19.000 0.188 0.000 0.814 3104 A HN 0.570 nan 8.150 nan 0.000 0.446 3105 D N -0.323 120.103 120.400 0.044 0.000 2.310 3105 D HA -0.114 4.525 4.640 -0.001 0.000 0.212 3105 D C 0.649 176.968 176.300 0.032 0.000 0.965 3105 D CA 0.821 54.846 54.000 0.041 0.000 0.879 3105 D CB -0.296 40.536 40.800 0.054 0.000 0.921 3105 D HN 0.402 nan 8.370 nan 0.000 0.510 3106 E N -0.239 119.979 120.200 0.030 0.000 2.499 3106 E HA 0.260 4.610 4.350 -0.001 0.000 0.199 3106 E C 1.242 177.854 176.600 0.020 0.000 1.016 3106 E CA 0.151 56.565 56.400 0.024 0.000 0.933 3106 E CB 0.450 30.165 29.700 0.025 0.000 1.050 3106 E HN 0.437 nan 8.360 nan 0.000 0.462 3107 G N 2.197 111.010 108.800 0.023 0.000 2.179 3107 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 3107 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 3107 G C 0.256 175.179 174.900 0.038 0.000 0.977 3107 G CA 0.595 45.707 45.100 0.020 0.000 0.641 3107 G HN 0.370 nan 8.290 nan 0.000 0.533 3108 E N -0.422 119.801 120.200 0.039 0.000 2.229 3108 E HA 0.609 4.958 4.350 -0.001 0.000 0.283 3108 E C -1.203 175.439 176.600 0.069 0.000 1.030 3108 E CA -0.933 55.484 56.400 0.028 0.000 0.836 3108 E CB 0.453 30.145 29.700 -0.013 0.000 1.068 3108 E HN 0.316 nan 8.360 nan 0.000 0.401 3109 Y N 3.781 124.017 120.300 -0.106 0.000 2.287 3109 Y HA 0.128 4.677 4.550 -0.001 0.000 0.325 3109 Y C -0.485 175.346 175.900 -0.115 0.000 1.139 3109 Y CA -0.641 57.377 58.100 -0.136 0.000 1.167 3109 Y CB 1.567 39.959 38.460 -0.114 0.000 1.158 3109 Y HN 0.618 nan 8.280 nan 0.000 0.434 3110 D N 2.069 122.296 120.400 -0.289 0.000 2.323 3110 D HA -0.065 4.575 4.640 -0.001 0.000 0.209 3110 D C 0.283 176.503 176.300 -0.135 0.000 0.973 3110 D CA 0.999 54.897 54.000 -0.170 0.000 0.874 3110 D CB 0.013 40.706 40.800 -0.179 0.000 0.930 3110 D HN 0.636 nan 8.370 nan 0.000 0.521 3111 N N 1.384 119.965 118.700 -0.198 0.000 2.671 3111 N HA -0.185 4.555 4.740 -0.001 0.000 0.261 3111 N C -1.258 174.167 175.510 -0.142 0.000 1.053 3111 N CA 0.140 53.154 53.050 -0.060 0.000 0.732 3111 N CB -0.973 37.571 38.487 0.095 0.000 0.887 3111 N HN 0.058 nan 8.380 nan 0.000 0.546 3112 N N -0.067 118.452 118.700 -0.301 0.000 2.497 3112 N HA 0.241 4.981 4.740 -0.001 0.000 0.271 3112 N C 1.322 176.616 175.510 -0.359 0.000 1.142 3112 N CA 0.774 53.587 53.050 -0.395 0.000 0.965 3112 N CB 1.088 39.087 38.487 -0.814 0.000 1.077 3112 N HN 0.525 nan 8.380 nan 0.000 0.462 3113 G N 1.178 109.855 108.800 -0.204 0.000 2.986 3113 G HA2 0.058 4.017 3.960 -0.001 0.000 0.213 3113 G HA3 0.058 4.017 3.960 -0.001 0.000 0.213 3113 G C 0.382 175.258 174.900 -0.040 0.000 1.156 3113 G CA -0.179 44.864 45.100 -0.096 0.000 0.763 3113 G HN 0.549 nan 8.290 nan 0.000 0.547 3114 F N -0.380 119.557 119.950 -0.023 0.000 2.368 3114 F HA 0.750 5.277 4.527 -0.001 0.000 0.308 3114 F C -0.366 175.428 175.800 -0.010 0.000 1.198 3114 F CA -1.726 56.276 58.000 0.002 0.000 1.130 3114 F CB 0.712 39.712 39.000 -0.001 0.000 1.300 3114 F HN -0.255 nan 8.300 nan 0.000 0.537 3115 L N 1.910 123.274 121.223 0.235 0.000 2.415 3115 L HA 0.359 4.698 4.340 -0.001 0.000 0.268 3115 L C 0.457 177.433 176.870 0.176 0.000 0.984 3115 L CA -0.660 54.191 54.840 0.017 0.000 0.853 3115 L CB 1.682 43.636 42.059 -0.175 0.000 1.215 3115 L HN 0.740 nan 8.230 nan 0.000 0.419 3116 K N 1.102 121.530 120.400 0.047 0.000 2.128 3116 K HA 0.152 4.472 4.320 -0.001 0.000 0.202 3116 K C 0.443 176.979 176.600 -0.107 0.000 1.050 3116 K CA 1.197 57.472 56.287 -0.019 0.000 0.966 3116 K CB 0.385 32.780 32.500 -0.174 0.000 0.759 3116 K HN 0.412 nan 8.250 nan 0.000 0.454 3117 H N -1.214 117.911 119.070 0.092 0.000 2.469 3117 H HA 0.253 4.809 4.556 -0.001 0.000 0.342 3117 H C -1.000 174.314 175.328 -0.023 0.000 1.115 3117 H CA -0.617 55.501 56.048 0.116 0.000 1.204 3117 H CB 0.726 30.529 29.762 0.068 0.000 1.492 3117 H HN 0.059 nan 8.280 nan 0.000 0.499 3118 W N 0.640 122.024 121.300 0.139 0.000 2.915 3118 W HA 0.467 5.126 4.660 -0.001 0.000 0.337 3118 W C 0.603 177.181 176.519 0.099 0.000 1.102 3118 W CA -0.708 56.685 57.345 0.080 0.000 1.224 3118 W CB 1.544 31.005 29.460 0.002 0.000 1.416 3118 W HN 0.720 nan 8.180 nan 0.000 0.503 3119 G N 1.373 110.357 108.800 0.307 0.000 2.621 3119 G HA2 0.204 4.164 3.960 -0.001 0.000 0.271 3119 G HA3 0.204 4.164 3.960 -0.001 0.000 0.271 3119 G C 0.661 175.775 174.900 0.356 0.000 1.236 3119 G CA -0.338 44.906 45.100 0.240 0.000 0.958 3119 G HN 0.536 nan 8.290 nan 0.000 0.512 3120 Q N -0.303 119.645 119.800 0.247 0.000 2.451 3120 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 3120 Q C 0.812 176.963 176.000 0.252 0.000 0.947 3120 Q CA 0.935 56.883 55.803 0.242 0.000 0.937 3120 Q CB -0.239 28.581 28.738 0.136 0.000 1.025 3120 Q HN 1.787 nan 8.270 nan 0.000 0.511 3121 G N 0.276 109.190 108.800 0.190 0.000 2.692 3121 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 3121 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 3121 G C -0.932 173.926 174.900 -0.070 0.000 1.243 3121 G CA -0.250 44.733 45.100 -0.195 0.000 0.782 3121 G HN 0.200 nan 8.290 nan 0.000 0.625 3122 T N 1.905 116.425 114.554 -0.057 0.000 2.840 3122 T HA 0.501 4.850 4.350 -0.001 0.000 0.287 3122 T C 0.020 174.744 174.700 0.039 0.000 0.991 3122 T CA -0.468 61.649 62.100 0.028 0.000 0.964 3122 T CB 1.573 70.500 68.868 0.099 0.000 0.954 3122 T HN 1.105 nan 8.240 nan 0.000 0.438 3123 L N 5.482 126.713 121.223 0.013 0.000 2.360 3123 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 3123 L C -0.754 176.152 176.870 0.060 0.000 1.121 3123 L CA 0.155 55.017 54.840 0.037 0.000 0.845 3123 L CB 0.367 42.423 42.059 -0.005 0.000 1.143 3123 L HN 0.431 nan 8.230 nan 0.000 0.452 3124 V N 4.739 124.735 119.914 0.137 0.000 2.350 3124 V HA 0.387 4.507 4.120 -0.001 0.000 0.285 3124 V C 0.105 176.271 176.094 0.119 0.000 1.014 3124 V CA -0.529 61.821 62.300 0.084 0.000 0.831 3124 V CB 1.336 33.153 31.823 -0.010 0.000 1.000 3124 V HN 0.847 nan 8.190 nan 0.000 0.433 3125 T N 4.781 119.382 114.554 0.078 0.000 2.744 3125 T HA 0.512 4.862 4.350 -0.001 0.000 0.291 3125 T C -0.157 174.640 174.700 0.161 0.000 0.957 3125 T CA -0.295 61.878 62.100 0.122 0.000 1.002 3125 T CB 1.384 70.286 68.868 0.057 0.000 0.919 3125 T HN 0.342 nan 8.240 nan 0.000 0.468 3126 V N 3.435 123.455 119.914 0.178 0.000 2.350 3126 V HA 0.745 4.865 4.120 -0.001 0.000 0.285 3126 V C 0.016 176.211 176.094 0.169 0.000 1.014 3126 V CA -0.497 61.894 62.300 0.151 0.000 0.831 3126 V CB 1.145 33.029 31.823 0.103 0.000 1.000 3126 V HN 0.928 nan 8.190 nan 0.000 0.433 3127 S N 2.630 118.435 115.700 0.175 0.000 2.547 3127 S HA 0.364 4.834 4.470 -0.001 0.000 0.270 3127 S C 0.959 175.541 174.600 -0.030 0.000 1.150 3127 S CA 0.157 58.407 58.200 0.083 0.000 0.850 3127 S CB 2.140 65.423 63.200 0.138 0.000 1.118 3127 S HN 0.931 nan 8.310 nan 0.000 0.461 3128 S N 2.160 117.801 115.700 -0.099 0.000 2.481 3128 S HA 0.251 4.721 4.470 -0.001 0.000 0.231 3128 S C 1.034 175.500 174.600 -0.223 0.000 0.996 3128 S CA 0.453 58.581 58.200 -0.120 0.000 0.942 3128 S CB -0.652 62.488 63.200 -0.099 0.000 0.768 3128 S HN 1.232 nan 8.310 nan 0.000 0.520 3129 A N 1.475 124.023 122.820 -0.452 0.000 2.425 3129 A HA 0.569 4.889 4.320 -0.001 0.000 0.242 3129 A C 0.434 177.673 177.584 -0.575 0.000 1.077 3129 A CA -0.294 51.329 52.037 -0.691 0.000 0.781 3129 A CB 0.179 18.419 19.000 -1.268 0.000 1.020 3129 A HN 0.369 nan 8.150 nan 0.000 0.494 3130 S N -0.162 115.357 115.700 -0.301 0.000 2.608 3130 S HA 0.472 4.942 4.470 -0.001 0.000 0.291 3130 S C 0.218 174.939 174.600 0.202 0.000 1.146 3130 S CA -0.452 57.736 58.200 -0.020 0.000 1.043 3130 S CB 1.282 64.485 63.200 0.005 0.000 1.037 3130 S HN 0.766 nan 8.310 nan 0.000 0.520 3131 T N 3.813 118.571 114.554 0.340 0.000 2.908 3131 T HA 0.232 4.581 4.350 -0.001 0.000 0.301 3131 T C 0.018 174.899 174.700 0.302 0.000 1.019 3131 T CA 0.284 62.632 62.100 0.414 0.000 1.152 3131 T CB -0.371 68.649 68.868 0.254 0.000 0.966 3131 T HN 0.665 nan 8.240 nan 0.000 0.540 3132 K N 1.011 121.631 120.400 0.368 0.000 2.572 3132 K HA 0.606 4.926 4.320 -0.001 0.000 0.263 3132 K C -0.254 176.499 176.600 0.255 0.000 0.932 3132 K CA -1.243 55.199 56.287 0.258 0.000 0.838 3132 K CB 1.095 33.701 32.500 0.176 0.000 1.366 3132 K HN 0.571 nan 8.250 nan 0.000 0.425 3133 G N 2.155 111.072 108.800 0.194 0.000 2.539 3133 G HA2 0.443 4.403 3.960 -0.001 0.000 0.258 3133 G HA3 0.443 4.403 3.960 -0.001 0.000 0.258 3133 G C -2.302 172.599 174.900 0.001 0.000 1.202 3133 G CA -1.260 43.901 45.100 0.101 0.000 0.851 3133 G HN 0.513 nan 8.290 nan 0.000 0.556 3134 P HA 0.234 nan 4.420 nan 0.000 0.276 3134 P C -0.365 176.876 177.300 -0.099 0.000 1.244 3134 P CA -0.370 62.706 63.100 -0.040 0.000 0.801 3134 P CB 1.328 32.947 31.700 -0.135 0.000 1.006 3135 S N 0.242 115.862 115.700 -0.133 0.000 2.525 3135 S HA 0.375 4.845 4.470 -0.001 0.000 0.278 3135 S C -0.074 174.175 174.600 -0.585 0.000 1.234 3135 S CA -0.547 57.428 58.200 -0.375 0.000 1.058 3135 S CB 0.595 63.563 63.200 -0.387 0.000 0.983 3135 S HN 0.202 nan 8.310 nan 0.000 0.495 3136 V N 4.515 124.025 119.914 -0.673 0.000 2.409 3136 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 3136 V C -1.151 174.614 176.094 -0.548 0.000 1.020 3136 V CA -0.550 61.459 62.300 -0.485 0.000 0.848 3136 V CB 0.603 32.272 31.823 -0.257 0.000 0.990 3136 V HN 0.725 nan 8.190 nan 0.000 0.430 3137 F N 5.916 125.885 119.950 0.031 0.000 2.522 3137 F HA 0.673 5.200 4.527 -0.001 0.000 0.324 3137 F C -2.182 173.651 175.800 0.055 0.000 1.077 3137 F CA -2.948 55.075 58.000 0.039 0.000 0.944 3137 F CB 1.900 40.925 39.000 0.041 0.000 1.175 3137 F HN 0.269 nan 8.300 nan 0.000 0.468 3138 P HA 0.239 nan 4.420 nan 0.000 0.279 3138 P C -0.885 176.520 177.300 0.176 0.000 1.239 3138 P CA -0.150 63.065 63.100 0.190 0.000 0.789 3138 P CB 1.171 32.965 31.700 0.156 0.000 0.933 3139 L N 2.375 123.702 121.223 0.174 0.000 2.360 3139 L HA 0.429 4.769 4.340 -0.001 0.000 0.265 3139 L C 0.876 177.810 176.870 0.106 0.000 1.066 3139 L CA -0.823 54.096 54.840 0.132 0.000 0.929 3139 L CB 0.501 42.644 42.059 0.141 0.000 1.306 3139 L HN 0.366 nan 8.230 nan 0.000 0.434 3140 A N 4.372 127.243 122.820 0.085 0.000 2.440 3140 A HA 0.526 4.846 4.320 -0.001 0.000 0.251 3140 A C -1.845 175.763 177.584 0.040 0.000 1.089 3140 A CA -0.953 51.126 52.037 0.070 0.000 0.779 3140 A CB -0.269 18.769 19.000 0.064 0.000 1.022 3140 A HN 0.405 nan 8.150 nan 0.000 0.492 3149 G N 0.372 109.169 108.800 -0.004 0.000 2.719 3149 G HA2 0.414 4.373 3.960 -0.001 0.000 0.211 3149 G HA3 0.414 4.373 3.960 -0.001 0.000 0.211 3149 G C 0.760 175.655 174.900 -0.009 0.000 1.140 3149 G CA 1.179 46.276 45.100 -0.004 0.000 0.790 3149 G HN 1.285 nan 8.290 nan 0.000 0.529 3150 T N -1.554 112.991 114.554 -0.014 0.000 2.841 3150 T HA 0.766 5.116 4.350 -0.001 0.000 0.283 3150 T C -0.499 174.180 174.700 -0.034 0.000 1.000 3150 T CA -0.385 61.699 62.100 -0.026 0.000 0.977 3150 T CB 2.462 71.314 68.868 -0.026 0.000 0.979 3150 T HN 0.364 nan 8.240 nan 0.000 0.446 3151 A N 1.787 124.574 122.820 -0.055 0.000 2.330 3151 A HA 0.976 5.295 4.320 -0.001 0.000 0.329 3151 A C -0.088 177.438 177.584 -0.097 0.000 1.135 3151 A CA -0.967 51.031 52.037 -0.064 0.000 0.817 3151 A CB 1.087 20.048 19.000 -0.065 0.000 1.269 3151 A HN 1.505 nan 8.150 nan 0.000 0.469 3152 A N 0.560 123.333 122.820 -0.079 0.000 2.342 3152 A HA 0.772 5.091 4.320 -0.001 0.000 0.323 3152 A C -0.675 176.853 177.584 -0.094 0.000 1.125 3152 A CA -0.405 51.580 52.037 -0.088 0.000 0.785 3152 A CB 0.494 19.476 19.000 -0.031 0.000 1.221 3152 A HN 1.983 nan 8.150 nan 0.000 0.463 3153 L N -0.321 120.814 121.223 -0.147 0.000 2.491 3153 L HA 1.090 5.430 4.340 -0.001 0.000 0.254 3153 L C -0.031 176.803 176.870 -0.060 0.000 1.048 3153 L CA -0.000 54.781 54.840 -0.097 0.000 0.855 3153 L CB 1.471 43.437 42.059 -0.156 0.000 1.466 3153 L HN 1.373 nan 8.230 nan 0.000 0.409 3154 G N -1.281 107.605 108.800 0.144 0.000 2.427 3154 G HA2 0.554 4.514 3.960 -0.001 0.000 0.306 3154 G HA3 0.554 4.514 3.960 -0.001 0.000 0.306 3154 G C -2.013 173.167 174.900 0.467 0.000 1.280 3154 G CA -0.282 45.055 45.100 0.396 0.000 0.837 3154 G HN 0.825 nan 8.290 nan 0.000 0.482 3155 c N -0.473 118.378 118.600 0.419 0.000 2.547 3155 c HA 0.715 5.284 4.570 -0.001 0.000 0.313 3155 c C -0.432 173.774 174.090 0.194 0.000 1.191 3155 c CA -0.570 55.889 56.329 0.217 0.000 1.474 3155 c CB 0.815 43.344 42.510 0.030 0.000 2.081 3155 c HN 0.804 nan 8.230 nan 0.000 0.476 3156 L N 4.357 125.692 121.223 0.187 0.000 2.264 3156 L HA 0.684 5.024 4.340 -0.001 0.000 0.289 3156 L C -0.582 176.373 176.870 0.142 0.000 1.044 3156 L CA 0.271 55.230 54.840 0.199 0.000 0.807 3156 L CB 1.000 43.215 42.059 0.260 0.000 1.192 3156 L HN 0.516 nan 8.230 nan 0.000 0.425 3157 V N 5.855 125.847 119.914 0.129 0.000 2.293 3157 V HA 0.470 4.589 4.120 -0.001 0.000 0.275 3157 V C 0.003 176.218 176.094 0.201 0.000 1.021 3157 V CA -0.621 61.723 62.300 0.073 0.000 0.815 3157 V CB 0.753 32.583 31.823 0.012 0.000 1.025 3157 V HN 0.772 nan 8.190 nan 0.000 0.448 3158 K N 2.827 123.325 120.400 0.162 0.000 2.316 3158 K HA 0.505 4.825 4.320 -0.001 0.000 0.251 3158 K C -0.797 175.919 176.600 0.193 0.000 0.934 3158 K CA -0.542 55.875 56.287 0.216 0.000 0.802 3158 K CB 1.280 33.943 32.500 0.272 0.000 1.171 3158 K HN 0.587 nan 8.250 nan 0.000 0.426 3159 D N 1.990 122.474 120.400 0.140 0.000 2.737 3159 D HA -0.201 4.439 4.640 -0.001 0.000 0.243 3159 D C -1.260 175.115 176.300 0.125 0.000 1.109 3159 D CA 1.194 55.244 54.000 0.084 0.000 0.702 3159 D CB -1.485 39.372 40.800 0.094 0.000 1.068 3159 D HN 0.500 nan 8.370 nan 0.000 0.432 3160 Y N -1.442 118.890 120.300 0.055 0.000 2.549 3160 Y HA 0.805 5.354 4.550 -0.001 0.000 0.339 3160 Y C -0.846 175.199 175.900 0.242 0.000 1.053 3160 Y CA -1.694 56.396 58.100 -0.017 0.000 1.105 3160 Y CB 1.607 39.854 38.460 -0.356 0.000 1.258 3160 Y HN -0.040 nan 8.280 nan 0.000 0.478 3161 F N 3.511 123.594 119.950 0.221 0.000 2.635 3161 F HA 0.658 5.185 4.527 -0.001 0.000 0.314 3161 F C -3.092 172.962 175.800 0.425 0.000 1.119 3161 F CA -2.123 56.067 58.000 0.317 0.000 1.000 3161 F CB 2.338 41.453 39.000 0.190 0.000 1.278 3161 F HN 0.448 nan 8.300 nan 0.000 0.446 3162 P HA 0.230 nan 4.420 nan 0.000 0.310 3162 P C -0.922 176.312 177.300 -0.110 0.000 1.309 3162 P CA -0.247 62.399 63.100 -0.757 0.000 0.769 3162 P CB 0.994 32.103 31.700 -0.986 0.000 1.327 3163 E N 0.231 120.181 120.200 -0.416 0.000 2.422 3163 E HA 0.143 4.493 4.350 -0.001 0.000 0.260 3163 E C -1.764 174.771 176.600 -0.110 0.000 1.108 3163 E CA -0.676 55.577 56.400 -0.245 0.000 0.943 3163 E CB -0.455 28.978 29.700 -0.445 0.000 0.961 3163 E HN 0.417 nan 8.360 nan 0.000 0.443 3164 P HA 0.331 nan 4.420 nan 0.000 0.288 3164 P C -0.931 176.387 177.300 0.029 0.000 1.297 3164 P CA -0.636 62.457 63.100 -0.011 0.000 0.864 3164 P CB 1.356 33.034 31.700 -0.036 0.000 1.237 3165 V N -0.042 119.829 119.914 -0.072 0.000 2.769 3165 V HA 0.626 4.746 4.120 -0.001 0.000 0.312 3165 V C -0.358 175.668 176.094 -0.113 0.000 1.061 3165 V CA -0.367 61.826 62.300 -0.178 0.000 0.931 3165 V CB 2.113 33.584 31.823 -0.587 0.000 1.010 3165 V HN 0.911 nan 8.190 nan 0.000 0.433 3166 T N 2.498 116.991 114.554 -0.101 0.000 2.885 3166 T HA 0.830 5.180 4.350 -0.001 0.000 0.285 3166 T C -0.990 173.653 174.700 -0.096 0.000 1.019 3166 T CA -0.693 61.363 62.100 -0.074 0.000 1.010 3166 T CB 1.685 70.520 68.868 -0.055 0.000 1.022 3166 T HN 0.519 nan 8.240 nan 0.000 0.466 3167 V N 2.490 122.360 119.914 -0.074 0.000 2.638 3167 V HA 0.767 4.887 4.120 -0.001 0.000 0.306 3167 V C -0.033 176.011 176.094 -0.083 0.000 1.052 3167 V CA -0.771 61.461 62.300 -0.114 0.000 0.885 3167 V CB 1.745 33.513 31.823 -0.092 0.000 0.999 3167 V HN 1.306 nan 8.190 nan 0.000 0.424 3168 S N 2.461 118.069 115.700 -0.154 0.000 2.671 3168 S HA 0.840 5.310 4.470 -0.001 0.000 0.299 3168 S C -1.705 172.769 174.600 -0.209 0.000 1.116 3168 S CA -0.819 57.342 58.200 -0.065 0.000 0.912 3168 S CB 1.961 65.147 63.200 -0.022 0.000 1.130 3168 S HN 0.523 nan 8.310 nan 0.000 0.501 3169 W N 0.751 122.060 121.300 0.014 0.000 2.702 3169 W HA 0.537 5.197 4.660 -0.001 0.000 0.331 3169 W C -0.174 176.365 176.519 0.035 0.000 1.049 3169 W CA -0.265 57.104 57.345 0.039 0.000 1.230 3169 W CB 0.878 30.374 29.460 0.061 0.000 1.408 3169 W HN 0.829 nan 8.180 nan 0.000 0.492 3170 N N 1.751 120.594 118.700 0.239 0.000 2.716 3170 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 3170 N C 0.171 175.723 175.510 0.070 0.000 1.033 3170 N CA 1.671 54.801 53.050 0.133 0.000 0.727 3170 N CB -1.736 36.833 38.487 0.136 0.000 0.950 3170 N HN 0.532 nan 8.380 nan 0.000 0.541 3171 S N -2.886 112.835 115.700 0.035 0.000 3.587 3171 S HA -0.135 4.335 4.470 -0.001 0.000 0.337 3171 S C 1.298 175.913 174.600 0.025 0.000 1.119 3171 S CA 1.792 59.998 58.200 0.011 0.000 0.976 3171 S CB -1.549 61.652 63.200 0.002 0.000 0.922 3171 S HN 1.689 nan 8.310 nan 0.000 0.503 3172 G N -0.668 108.164 108.800 0.053 0.000 2.175 3172 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.244 3172 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.244 3172 G C 0.728 175.662 174.900 0.056 0.000 0.982 3172 G CA 0.805 45.937 45.100 0.053 0.000 0.641 3172 G HN 1.669 nan 8.290 nan 0.000 0.527 3173 A N -1.037 121.821 122.820 0.063 0.000 2.123 3173 A HA 0.633 4.953 4.320 -0.001 0.000 0.214 3173 A C 0.985 178.607 177.584 0.064 0.000 1.152 3173 A CA 1.561 53.628 52.037 0.050 0.000 0.728 3173 A CB 0.149 19.171 19.000 0.037 0.000 0.814 3173 A HN 1.281 nan 8.150 nan 0.000 0.464 3174 L N 0.405 121.693 121.223 0.108 0.000 2.319 3174 L HA 0.532 4.872 4.340 -0.001 0.000 0.281 3174 L C 0.696 177.622 176.870 0.094 0.000 1.005 3174 L CA 0.760 55.664 54.840 0.108 0.000 0.828 3174 L CB 1.773 43.936 42.059 0.173 0.000 1.227 3174 L HN 0.242 nan 8.230 nan 0.000 0.415 3175 T N -1.073 113.499 114.554 0.030 0.000 3.048 3175 T HA 0.164 4.514 4.350 -0.001 0.000 0.254 3175 T C 0.753 175.415 174.700 -0.063 0.000 0.942 3175 T CA 0.385 62.486 62.100 0.002 0.000 0.931 3175 T CB -0.124 68.749 68.868 0.008 0.000 1.220 3175 T HN 0.466 nan 8.240 nan 0.000 0.503 3176 S N 1.052 116.715 115.700 -0.061 0.000 2.537 3176 S HA 0.435 4.905 4.470 -0.001 0.000 0.286 3176 S C 1.628 176.139 174.600 -0.148 0.000 1.299 3176 S CA 0.831 58.978 58.200 -0.089 0.000 1.067 3176 S CB -0.443 62.723 63.200 -0.056 0.000 0.864 3176 S HN 1.457 nan 8.310 nan 0.000 0.494 3177 G N 2.969 111.649 108.800 -0.200 0.000 2.162 3177 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 3177 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 3177 G C 0.090 174.745 174.900 -0.408 0.000 0.976 3177 G CA 0.162 45.105 45.100 -0.262 0.000 0.655 3177 G HN 0.969 nan 8.290 nan 0.000 0.533 3178 V N 2.386 122.052 119.914 -0.413 0.000 2.498 3178 V HA 0.498 4.617 4.120 -0.001 0.000 0.279 3178 V C 0.207 175.976 176.094 -0.541 0.000 1.048 3178 V CA -0.477 61.594 62.300 -0.383 0.000 0.967 3178 V CB 1.316 33.032 31.823 -0.178 0.000 0.988 3178 V HN 0.359 nan 8.190 nan 0.000 0.473 3179 H N 2.308 121.299 119.070 -0.131 0.000 2.800 3179 H HA 0.360 4.916 4.556 -0.001 0.000 0.322 3179 H C -0.491 174.696 175.328 -0.236 0.000 0.979 3179 H CA -0.447 55.446 56.048 -0.259 0.000 1.277 3179 H CB 1.853 31.355 29.762 -0.433 0.000 1.484 3179 H HN 0.533 nan 8.280 nan 0.000 0.512 3180 T N 5.072 119.586 114.554 -0.068 0.000 2.753 3180 T HA 0.264 4.614 4.350 -0.001 0.000 0.297 3180 T C 0.433 175.104 174.700 -0.048 0.000 0.981 3180 T CA -0.492 61.627 62.100 0.031 0.000 0.956 3180 T CB -0.026 68.898 68.868 0.094 0.000 0.936 3180 T HN 0.181 nan 8.240 nan 0.000 0.463 3181 F N 3.720 123.751 119.950 0.134 0.000 2.450 3181 F HA 0.339 4.865 4.527 -0.001 0.000 0.339 3181 F C -1.530 174.332 175.800 0.103 0.000 1.146 3181 F CA -2.152 55.913 58.000 0.107 0.000 1.267 3181 F CB -0.045 39.013 39.000 0.097 0.000 1.178 3181 F HN 0.340 nan 8.300 nan 0.000 0.585 3182 P HA 0.124 nan 4.420 nan 0.000 0.266 3182 P C -0.892 176.543 177.300 0.226 0.000 1.195 3182 P CA -0.254 62.966 63.100 0.201 0.000 0.768 3182 P CB 0.398 32.198 31.700 0.167 0.000 0.838 3183 A N 2.808 125.755 122.820 0.211 0.000 2.425 3183 A HA 0.427 4.747 4.320 -0.001 0.000 0.242 3183 A C 0.268 177.989 177.584 0.228 0.000 1.077 3183 A CA -0.195 51.990 52.037 0.247 0.000 0.781 3183 A CB -0.154 19.014 19.000 0.280 0.000 1.020 3183 A HN 0.474 nan 8.150 nan 0.000 0.494 3184 V N 0.361 120.394 119.914 0.199 0.000 2.769 3184 V HA 0.726 4.846 4.120 -0.001 0.000 0.312 3184 V C -0.328 175.822 176.094 0.093 0.000 1.058 3184 V CA -1.087 61.294 62.300 0.136 0.000 0.952 3184 V CB 1.403 33.268 31.823 0.069 0.000 1.019 3184 V HN 0.862 nan 8.190 nan 0.000 0.445 3185 L N 3.688 124.905 121.223 -0.010 0.000 2.260 3185 L HA 0.491 4.831 4.340 -0.001 0.000 0.289 3185 L C 0.352 177.124 176.870 -0.164 0.000 1.057 3185 L CA 0.426 55.114 54.840 -0.252 0.000 0.811 3185 L CB 0.796 42.685 42.059 -0.284 0.000 1.184 3185 L HN 0.909 nan 8.230 nan 0.000 0.429 3186 Q N 1.972 121.663 119.800 -0.181 0.000 2.382 3186 Q HA 0.208 4.547 4.340 -0.001 0.000 0.229 3186 Q C 1.214 177.146 176.000 -0.113 0.000 1.006 3186 Q CA 0.279 56.016 55.803 -0.110 0.000 0.916 3186 Q CB 0.699 29.386 28.738 -0.085 0.000 1.235 3186 Q HN 0.809 nan 8.270 nan 0.000 0.512 3187 S N -0.615 115.040 115.700 -0.076 0.000 2.469 3187 S HA -0.155 4.315 4.470 -0.001 0.000 0.238 3187 S C 1.665 176.218 174.600 -0.078 0.000 0.998 3187 S CA 1.052 59.211 58.200 -0.068 0.000 0.957 3187 S CB -0.304 62.868 63.200 -0.047 0.000 0.764 3187 S HN 0.657 nan 8.310 nan 0.000 0.514 3188 S N 0.586 116.235 115.700 -0.085 0.000 2.561 3188 S HA 0.390 4.860 4.470 -0.001 0.000 0.225 3188 S C 1.686 176.209 174.600 -0.127 0.000 0.977 3188 S CA 0.452 58.600 58.200 -0.088 0.000 0.926 3188 S CB -0.680 62.479 63.200 -0.069 0.000 0.769 3188 S HN 1.337 nan 8.310 nan 0.000 0.533 3189 G N 0.506 109.209 108.800 -0.162 0.000 2.176 3189 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 3189 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 3189 G C -0.117 174.624 174.900 -0.265 0.000 0.979 3189 G CA 0.287 45.256 45.100 -0.218 0.000 0.641 3189 G HN 0.539 nan 8.290 nan 0.000 0.530 3190 L N -0.280 120.807 121.223 -0.227 0.000 2.334 3190 L HA 0.702 5.042 4.340 -0.001 0.000 0.272 3190 L C 0.465 177.137 176.870 -0.330 0.000 1.020 3190 L CA -1.562 53.166 54.840 -0.187 0.000 0.812 3190 L CB 1.010 43.024 42.059 -0.075 0.000 1.264 3190 L HN 0.063 nan 8.230 nan 0.000 0.439 3191 Y N 0.237 120.325 120.300 -0.353 0.000 2.316 3191 Y HA 0.446 4.996 4.550 -0.001 0.000 0.324 3191 Y C 0.564 176.184 175.900 -0.465 0.000 1.267 3191 Y CA 0.044 57.828 58.100 -0.528 0.000 1.311 3191 Y CB 1.730 39.623 38.460 -0.945 0.000 1.267 3191 Y HN 0.470 nan 8.280 nan 0.000 0.516 3192 S N 2.258 117.965 115.700 0.012 0.000 2.546 3192 S HA 0.787 5.256 4.470 -0.001 0.000 0.272 3192 S C -1.828 172.918 174.600 0.244 0.000 1.140 3192 S CA -0.665 57.631 58.200 0.161 0.000 0.920 3192 S CB 0.515 63.776 63.200 0.101 0.000 1.083 3192 S HN 0.585 nan 8.310 nan 0.000 0.476 3193 L N 1.124 122.527 121.223 0.299 0.000 2.479 3193 L HA 0.931 5.270 4.340 -0.001 0.000 0.255 3193 L C -0.679 176.328 176.870 0.228 0.000 1.026 3193 L CA -0.515 54.480 54.840 0.259 0.000 0.842 3193 L CB 1.515 43.749 42.059 0.293 0.000 1.444 3193 L HN 0.422 nan 8.230 nan 0.000 0.409 3194 S N 0.061 115.915 115.700 0.257 0.000 2.532 3194 S HA 0.805 5.274 4.470 -0.001 0.000 0.301 3194 S C -0.877 173.968 174.600 0.408 0.000 1.083 3194 S CA -0.594 57.776 58.200 0.284 0.000 1.025 3194 S CB 1.681 65.009 63.200 0.214 0.000 1.056 3194 S HN 0.838 nan 8.310 nan 0.000 0.494 3195 S N 1.753 117.677 115.700 0.373 0.000 2.519 3195 S HA 0.755 5.225 4.470 -0.001 0.000 0.309 3195 S C -0.678 174.211 174.600 0.483 0.000 1.100 3195 S CA -0.606 57.853 58.200 0.431 0.000 1.059 3195 S CB 0.470 63.930 63.200 0.433 0.000 1.008 3195 S HN 0.718 nan 8.310 nan 0.000 0.478 3196 V N 2.431 122.550 119.914 0.341 0.000 3.074 3196 V HA 1.009 5.128 4.120 -0.001 0.000 0.314 3196 V C -0.679 175.341 176.094 -0.123 0.000 1.117 3196 V CA -0.725 61.666 62.300 0.153 0.000 1.014 3196 V CB 1.512 33.469 31.823 0.223 0.000 1.057 3196 V HN 0.801 nan 8.190 nan 0.000 0.438 3197 V N 2.187 121.902 119.914 -0.332 0.000 2.851 3197 V HA 0.790 4.909 4.120 -0.001 0.000 0.307 3197 V C -0.193 175.699 176.094 -0.336 0.000 1.129 3197 V CA 0.546 62.576 62.300 -0.450 0.000 0.932 3197 V CB 2.492 33.809 31.823 -0.844 0.000 1.024 3197 V HN 1.524 nan 8.190 nan 0.000 0.426 3198 T N 3.919 118.334 114.554 -0.232 0.000 2.829 3198 T HA 0.818 5.168 4.350 -0.001 0.000 0.282 3198 T C -0.347 174.238 174.700 -0.192 0.000 0.990 3198 T CA -0.148 61.847 62.100 -0.174 0.000 1.028 3198 T CB 1.268 70.088 68.868 -0.080 0.000 0.951 3198 T HN 1.725 nan 8.240 nan 0.000 0.460 3199 V N -0.756 119.045 119.914 -0.189 0.000 3.114 3199 V HA 0.781 4.901 4.120 -0.001 0.000 0.308 3199 V C -3.222 172.827 176.094 -0.074 0.000 1.168 3199 V CA -3.317 58.895 62.300 -0.145 0.000 1.015 3199 V CB 1.520 33.189 31.823 -0.257 0.000 1.050 3199 V HN 0.632 nan 8.190 nan 0.000 0.433 3200 P HA 0.148 nan 4.420 nan 0.000 0.265 3200 P C 0.893 178.195 177.300 0.003 0.000 1.193 3200 P CA 0.505 63.603 63.100 -0.002 0.000 0.765 3200 P CB 1.033 32.744 31.700 0.018 0.000 0.823 3201 S N 2.498 118.197 115.700 -0.003 0.000 2.423 3201 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 3201 S C 1.798 176.411 174.600 0.021 0.000 1.014 3201 S CA 1.676 59.877 58.200 0.003 0.000 0.965 3201 S CB -0.737 62.462 63.200 -0.002 0.000 0.785 3201 S HN 0.563 nan 8.310 nan 0.000 0.495 3202 S N 0.431 116.144 115.700 0.023 0.000 2.474 3202 S HA -0.026 4.444 4.470 -0.001 0.000 0.235 3202 S C 1.841 176.467 174.600 0.043 0.000 0.997 3202 S CA 1.206 59.422 58.200 0.027 0.000 0.949 3202 S CB -0.605 62.608 63.200 0.020 0.000 0.766 3202 S HN 0.547 nan 8.310 nan 0.000 0.517 3203 S N 0.758 116.496 115.700 0.063 0.000 2.496 3203 S HA 0.237 4.707 4.470 -0.001 0.000 0.224 3203 S C 0.581 175.269 174.600 0.147 0.000 0.996 3203 S CA -0.497 57.764 58.200 0.102 0.000 0.927 3203 S CB -0.691 62.600 63.200 0.151 0.000 0.774 3203 S HN 0.553 nan 8.310 nan 0.000 0.524 3204 L N 1.488 122.789 121.223 0.129 0.000 2.416 3204 L HA 0.423 4.763 4.340 -0.001 0.000 0.272 3204 L C 1.723 178.648 176.870 0.091 0.000 1.161 3204 L CA 0.433 55.357 54.840 0.140 0.000 0.845 3204 L CB 0.318 42.430 42.059 0.088 0.000 1.119 3204 L HN 0.440 nan 8.230 nan 0.000 0.464 3205 G N 1.428 110.281 108.800 0.089 0.000 2.253 3205 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.251 3205 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.251 3205 G C 0.770 175.690 174.900 0.034 0.000 0.998 3205 G CA 0.720 45.852 45.100 0.054 0.000 0.621 3205 G HN 0.718 nan 8.290 nan 0.000 0.524 3206 T N -3.259 111.313 114.554 0.031 0.000 2.987 3206 T HA 0.487 4.837 4.350 -0.001 0.000 0.248 3206 T C 0.766 175.447 174.700 -0.030 0.000 0.997 3206 T CA 1.225 63.328 62.100 0.005 0.000 1.013 3206 T CB 0.493 69.366 68.868 0.009 0.000 1.077 3206 T HN 0.593 nan 8.240 nan 0.000 0.483 3207 Q N 3.154 122.924 119.800 -0.050 0.000 2.293 3207 Q HA 0.514 4.854 4.340 -0.001 0.000 0.261 3207 Q C -0.510 175.291 176.000 -0.331 0.000 0.960 3207 Q CA -0.447 55.228 55.803 -0.212 0.000 0.882 3207 Q CB 1.555 30.124 28.738 -0.282 0.000 1.275 3207 Q HN 0.426 nan 8.270 nan 0.000 0.445 3208 T N 1.482 115.840 114.554 -0.327 0.000 2.845 3208 T HA 0.549 4.899 4.350 -0.001 0.000 0.288 3208 T C -0.796 173.681 174.700 -0.373 0.000 0.980 3208 T CA -0.331 61.641 62.100 -0.214 0.000 1.071 3208 T CB 0.398 69.222 68.868 -0.073 0.000 0.941 3208 T HN 0.460 nan 8.240 nan 0.000 0.487 3209 Y N 2.144 122.517 120.300 0.122 0.000 2.331 3209 Y HA 0.615 5.164 4.550 -0.001 0.000 0.334 3209 Y C 0.033 176.100 175.900 0.278 0.000 0.960 3209 Y CA -1.284 56.948 58.100 0.221 0.000 1.130 3209 Y CB 1.419 40.003 38.460 0.207 0.000 1.164 3209 Y HN 0.595 nan 8.280 nan 0.000 0.458 3210 I N 3.935 124.734 120.570 0.381 0.000 2.436 3210 I HA 0.372 4.541 4.170 -0.001 0.000 0.289 3210 I C -0.546 175.530 176.117 -0.069 0.000 1.010 3210 I CA -0.957 60.435 61.300 0.152 0.000 1.098 3210 I CB 1.347 39.377 38.000 0.050 0.000 1.266 3210 I HN 0.680 nan 8.210 nan 0.000 0.434 3211 c N 3.225 121.532 118.600 -0.487 0.000 2.330 3211 c HA 0.574 5.144 4.570 -0.001 0.000 0.344 3211 c C -0.179 173.601 174.090 -0.516 0.000 1.273 3211 c CA -0.807 54.893 56.329 -1.048 0.000 1.879 3211 c CB -0.713 40.910 42.510 -1.478 0.000 2.376 3211 c HN 0.799 nan 8.230 nan 0.000 0.534 3212 N N 2.158 120.593 118.700 -0.441 0.000 2.425 3212 N HA 0.595 5.335 4.740 -0.001 0.000 0.268 3212 N C -1.049 174.312 175.510 -0.248 0.000 0.991 3212 N CA -0.528 52.369 53.050 -0.256 0.000 0.931 3212 N CB 1.773 40.161 38.487 -0.165 0.000 1.130 3212 N HN 0.640 nan 8.380 nan 0.000 0.493 3213 V N 1.916 121.709 119.914 -0.201 0.000 2.448 3213 V HA 0.397 4.517 4.120 -0.001 0.000 0.295 3213 V C -0.438 175.577 176.094 -0.132 0.000 1.025 3213 V CA -0.820 61.370 62.300 -0.182 0.000 0.859 3213 V CB 1.331 33.035 31.823 -0.198 0.000 0.988 3213 V HN 0.702 nan 8.190 nan 0.000 0.431 3214 N N 2.012 120.644 118.700 -0.115 0.000 2.372 3214 N HA 0.354 5.094 4.740 -0.001 0.000 0.285 3214 N C -0.873 174.612 175.510 -0.042 0.000 1.008 3214 N CA -0.511 52.495 53.050 -0.074 0.000 0.880 3214 N CB 1.017 39.462 38.487 -0.070 0.000 1.239 3214 N HN 0.839 nan 8.380 nan 0.000 0.484 3215 H N 3.604 122.589 119.070 -0.143 0.000 2.736 3215 H HA 0.169 4.725 4.556 -0.001 0.000 0.271 3215 H C 0.449 175.725 175.328 -0.086 0.000 1.184 3215 H CA -0.307 55.654 56.048 -0.144 0.000 1.378 3215 H CB 0.956 30.623 29.762 -0.157 0.000 1.428 3215 H HN 0.659 nan 8.280 nan 0.000 0.500 3216 K N 4.097 124.340 120.400 -0.262 0.000 2.063 3216 K HA -0.053 4.267 4.320 -0.001 0.000 0.208 3216 K C -1.010 175.408 176.600 -0.303 0.000 1.048 3216 K CA 1.160 57.312 56.287 -0.226 0.000 0.928 3216 K CB -0.360 32.046 32.500 -0.157 0.000 0.713 3216 K HN 0.415 nan 8.250 nan 0.000 0.442 3217 P HA -0.154 nan 4.420 nan 0.000 0.216 3217 P C 0.918 178.067 177.300 -0.252 0.000 1.150 3217 P CA 1.729 64.597 63.100 -0.386 0.000 0.843 3217 P CB 0.045 31.454 31.700 -0.485 0.000 0.787 3218 S N -3.188 112.339 115.700 -0.287 0.000 2.557 3218 S HA 0.164 4.634 4.470 -0.001 0.000 0.223 3218 S C 0.739 175.334 174.600 -0.009 0.000 0.969 3218 S CA -0.091 58.106 58.200 -0.005 0.000 0.927 3218 S CB -1.024 62.312 63.200 0.228 0.000 0.806 3218 S HN -0.014 nan 8.310 nan 0.000 0.489 3219 N N 0.953 119.611 118.700 -0.070 0.000 2.740 3219 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 3219 N C -0.804 174.697 175.510 -0.014 0.000 1.062 3219 N CA 1.131 54.154 53.050 -0.044 0.000 0.704 3219 N CB -1.788 36.682 38.487 -0.029 0.000 0.968 3219 N HN 0.572 nan 8.380 nan 0.000 0.547 3220 T N 0.485 115.042 114.554 0.005 0.000 2.829 3220 T HA 0.550 4.900 4.350 -0.001 0.000 0.280 3220 T C -0.991 173.706 174.700 -0.004 0.000 0.999 3220 T CA -0.533 61.580 62.100 0.023 0.000 0.983 3220 T CB 0.979 69.892 68.868 0.076 0.000 0.968 3220 T HN 0.110 nan 8.240 nan 0.000 0.446 3221 K N 3.793 124.178 120.400 -0.025 0.000 2.565 3221 K HA 0.575 4.895 4.320 -0.001 0.000 0.249 3221 K C -1.713 174.852 176.600 -0.059 0.000 0.958 3221 K CA -0.507 55.752 56.287 -0.047 0.000 0.806 3221 K CB 1.814 34.287 32.500 -0.044 0.000 1.194 3221 K HN 0.463 nan 8.250 nan 0.000 0.434 3222 V N 2.961 122.824 119.914 -0.084 0.000 2.656 3222 V HA 0.449 4.569 4.120 -0.001 0.000 0.307 3222 V C -0.757 175.269 176.094 -0.113 0.000 1.051 3222 V CA -0.963 61.281 62.300 -0.094 0.000 0.893 3222 V CB 2.229 33.983 31.823 -0.115 0.000 0.999 3222 V HN 0.596 nan 8.190 nan 0.000 0.426 3223 D N 3.133 123.476 120.400 -0.095 0.000 2.391 3223 D HA 0.513 5.153 4.640 -0.001 0.000 0.245 3223 D C -0.653 175.597 176.300 -0.084 0.000 1.069 3223 D CA -0.583 53.357 54.000 -0.101 0.000 0.831 3223 D CB 2.593 43.351 40.800 -0.070 0.000 1.204 3223 D HN 0.338 nan 8.370 nan 0.000 0.503 3224 K N 1.596 121.935 120.400 -0.102 0.000 2.502 3224 K HA 0.204 4.523 4.320 -0.001 0.000 0.254 3224 K C -0.640 175.959 176.600 -0.002 0.000 0.947 3224 K CA -0.697 55.558 56.287 -0.053 0.000 0.834 3224 K CB 1.326 33.787 32.500 -0.065 0.000 1.112 3224 K HN 0.103 nan 8.250 nan 0.000 0.427 3225 K N 3.188 123.611 120.400 0.038 0.000 2.379 3225 K HA 0.212 4.531 4.320 -0.001 0.000 0.284 3225 K C -0.942 175.737 176.600 0.131 0.000 1.044 3225 K CA -0.360 55.982 56.287 0.091 0.000 0.974 3225 K CB 0.550 33.093 32.500 0.071 0.000 0.962 3225 K HN 0.319 nan 8.250 nan 0.000 0.474 3226 V N 5.194 125.234 119.914 0.210 0.000 2.328 3226 V HA 0.251 4.371 4.120 -0.001 0.000 0.278 3226 V C -0.290 175.927 176.094 0.204 0.000 1.021 3226 V CA -0.610 61.821 62.300 0.219 0.000 0.838 3226 V CB 1.105 33.112 31.823 0.306 0.000 0.999 3226 V HN 0.839 nan 8.190 nan 0.000 0.447 3227 E N 5.154 125.442 120.200 0.146 0.000 2.263 3227 E HA 0.412 4.762 4.350 -0.001 0.000 0.264 3227 E C -1.738 174.920 176.600 0.096 0.000 0.923 3227 E CA -1.817 54.658 56.400 0.125 0.000 0.802 3227 E CB 2.260 32.018 29.700 0.097 0.000 1.228 3227 E HN 0.317 nan 8.360 nan 0.000 0.417 3228 P HA -0.266 nan 4.420 nan 0.000 0.212 3228 P C 0.173 177.503 177.300 0.050 0.000 1.128 3228 P CA 1.702 64.838 63.100 0.060 0.000 0.961 3228 P CB 0.175 31.909 31.700 0.055 0.000 0.782 3229 K N 0.000 120.428 120.400 0.047 0.000 2.780 3229 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 3229 K CA 0.000 56.311 56.287 0.040 0.000 0.838 3229 K CB 0.000 32.520 32.500 0.032 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543