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 2ny1_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 0.000 176.470 176.600 -0.216 0.000 1.382 3001 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 3001 E CB 0.000 29.723 29.700 0.038 0.000 0.812 3002 V N 1.892 121.455 119.914 -0.585 0.000 2.628 3002 V HA 0.472 4.592 4.120 -0.001 0.000 0.306 3002 V C -1.265 174.626 176.094 -0.338 0.000 1.045 3002 V CA -0.515 61.482 62.300 -0.505 0.000 0.905 3002 V CB 1.915 33.280 31.823 -0.763 0.000 0.997 3002 V HN 0.498 nan 8.190 nan 0.000 0.436 3003 Q N 5.167 124.874 119.800 -0.155 0.000 2.293 3003 Q HA 0.628 4.967 4.340 -0.001 0.000 0.261 3003 Q C -1.127 174.850 176.000 -0.037 0.000 0.960 3003 Q CA -0.068 55.704 55.803 -0.053 0.000 0.882 3003 Q CB 1.838 30.562 28.738 -0.024 0.000 1.275 3003 Q HN 0.666 nan 8.270 nan 0.000 0.445 3004 L N 2.286 123.515 121.223 0.011 0.000 2.298 3004 L HA 0.622 4.961 4.340 -0.001 0.000 0.284 3004 L C -0.789 176.093 176.870 0.019 0.000 1.013 3004 L CA -1.008 53.834 54.840 0.003 0.000 0.824 3004 L CB 1.352 43.426 42.059 0.025 0.000 1.221 3004 L HN 0.252 nan 8.230 nan 0.000 0.418 3005 V N 3.313 123.220 119.914 -0.012 0.000 2.409 3005 V HA 0.336 4.456 4.120 -0.001 0.000 0.291 3005 V C 0.024 176.119 176.094 0.001 0.000 1.020 3005 V CA -0.682 61.621 62.300 0.005 0.000 0.848 3005 V CB 1.783 33.601 31.823 -0.007 0.000 0.990 3005 V HN 0.714 nan 8.190 nan 0.000 0.430 3006 E N 2.027 122.250 120.200 0.038 0.000 2.250 3006 E HA 0.521 4.871 4.350 -0.001 0.000 0.265 3006 E C -0.023 176.606 176.600 0.048 0.000 1.033 3006 E CA -0.531 55.907 56.400 0.064 0.000 0.888 3006 E CB 1.559 31.332 29.700 0.122 0.000 1.151 3006 E HN 0.757 nan 8.360 nan 0.000 0.412 3007 S N -0.152 115.583 115.700 0.058 0.000 2.624 3007 S HA 0.395 4.864 4.470 -0.001 0.000 0.263 3007 S C 0.603 175.219 174.600 0.027 0.000 1.287 3007 S CA -0.692 57.527 58.200 0.032 0.000 0.990 3007 S CB 0.989 64.207 63.200 0.030 0.000 0.950 3007 S HN 0.600 nan 8.310 nan 0.000 0.561 3008 G N -0.305 108.500 108.800 0.009 0.000 2.634 3008 G HA2 0.504 4.464 3.960 -0.001 0.000 0.255 3008 G HA3 0.504 4.464 3.960 -0.001 0.000 0.255 3008 G C 0.215 175.110 174.900 -0.009 0.000 1.205 3008 G CA -0.502 44.597 45.100 -0.002 0.000 0.884 3008 G HN 1.202 nan 8.290 nan 0.000 0.549 3009 A N 0.006 122.815 122.820 -0.018 0.000 2.520 3009 A HA 0.452 4.772 4.320 -0.001 0.000 0.235 3009 A C 0.399 177.964 177.584 -0.031 0.000 1.065 3009 A CA 0.196 52.219 52.037 -0.024 0.000 0.764 3009 A CB 0.201 19.178 19.000 -0.038 0.000 1.002 3009 A HN 0.584 nan 8.150 nan 0.000 0.502 3010 E N 0.531 120.712 120.200 -0.031 0.000 2.256 3010 E HA 0.554 4.904 4.350 -0.001 0.000 0.267 3010 E C -1.399 175.192 176.600 -0.016 0.000 0.892 3010 E CA -0.692 55.688 56.400 -0.032 0.000 0.775 3010 E CB 2.092 31.759 29.700 -0.054 0.000 1.207 3010 E HN 0.309 nan 8.360 nan 0.000 0.420 3011 V N 2.784 122.699 119.914 0.002 0.000 2.483 3011 V HA 0.396 4.515 4.120 -0.001 0.000 0.297 3011 V C -0.305 175.834 176.094 0.075 0.000 1.027 3011 V CA -0.838 61.491 62.300 0.048 0.000 0.855 3011 V CB 1.627 33.478 31.823 0.047 0.000 0.995 3011 V HN 0.445 nan 8.190 nan 0.000 0.424 3012 K N 3.091 123.549 120.400 0.098 0.000 2.435 3012 K HA 0.607 4.927 4.320 -0.001 0.000 0.251 3012 K C -0.926 175.727 176.600 0.088 0.000 0.954 3012 K CA -0.998 55.329 56.287 0.067 0.000 0.820 3012 K CB 2.722 35.237 32.500 0.025 0.000 1.292 3012 K HN 0.389 nan 8.250 nan 0.000 0.436 3013 K N 1.683 122.115 120.400 0.054 0.000 2.185 3013 K HA 0.331 4.651 4.320 -0.001 0.000 0.271 3013 K C -2.402 174.214 176.600 0.026 0.000 1.013 3013 K CA -2.037 54.273 56.287 0.038 0.000 0.943 3013 K CB 0.225 32.736 32.500 0.018 0.000 0.998 3013 K HN 0.251 nan 8.250 nan 0.000 0.468 3014 P HA -0.027 nan 4.420 nan 0.000 0.265 3014 P C 0.699 178.002 177.300 0.005 0.000 1.193 3014 P CA 0.817 63.927 63.100 0.016 0.000 0.765 3014 P CB 0.409 32.116 31.700 0.012 0.000 0.823 3015 G N 1.379 110.180 108.800 0.000 0.000 2.254 3015 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.225 3015 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.225 3015 G C 0.559 175.450 174.900 -0.015 0.000 1.003 3015 G CA 0.034 45.130 45.100 -0.008 0.000 0.622 3015 G HN 0.574 nan 8.290 nan 0.000 0.507 3016 S N 0.446 116.138 115.700 -0.013 0.000 2.617 3016 S HA 0.643 5.113 4.470 -0.001 0.000 0.259 3016 S C 0.749 175.326 174.600 -0.038 0.000 1.301 3016 S CA 0.383 58.570 58.200 -0.022 0.000 0.984 3016 S CB 1.279 64.470 63.200 -0.014 0.000 0.954 3016 S HN 1.480 nan 8.310 nan 0.000 0.572 3017 S N -0.449 115.220 115.700 -0.051 0.000 2.664 3017 S HA 0.800 5.269 4.470 -0.001 0.000 0.304 3017 S C -0.756 173.790 174.600 -0.089 0.000 1.099 3017 S CA -0.786 57.369 58.200 -0.075 0.000 1.003 3017 S CB 1.546 64.697 63.200 -0.081 0.000 1.092 3017 S HN 0.565 nan 8.310 nan 0.000 0.525 3018 V N 0.377 120.215 119.914 -0.128 0.000 2.841 3018 V HA 0.720 4.840 4.120 -0.001 0.000 0.310 3018 V C -1.474 174.511 176.094 -0.183 0.000 1.090 3018 V CA -0.754 61.455 62.300 -0.151 0.000 0.930 3018 V CB 2.103 33.812 31.823 -0.191 0.000 1.014 3018 V HN 1.053 nan 8.190 nan 0.000 0.425 3019 K N 4.733 125.043 120.400 -0.150 0.000 2.502 3019 K HA 0.719 5.039 4.320 -0.001 0.000 0.254 3019 K C -1.057 175.479 176.600 -0.106 0.000 0.947 3019 K CA -0.553 55.652 56.287 -0.137 0.000 0.834 3019 K CB 1.804 34.251 32.500 -0.088 0.000 1.112 3019 K HN 0.734 nan 8.250 nan 0.000 0.427 3020 V N 0.657 120.461 119.914 -0.183 0.000 2.732 3020 V HA 0.776 4.896 4.120 -0.001 0.000 0.310 3020 V C -0.335 175.750 176.094 -0.014 0.000 1.053 3020 V CA -0.542 61.683 62.300 -0.125 0.000 0.957 3020 V CB 1.491 33.180 31.823 -0.224 0.000 1.018 3020 V HN 0.802 nan 8.190 nan 0.000 0.452 3021 S N 1.879 117.628 115.700 0.082 0.000 2.671 3021 S HA 0.793 5.263 4.470 -0.001 0.000 0.299 3021 S C -0.681 173.981 174.600 0.104 0.000 1.116 3021 S CA -0.485 57.710 58.200 -0.008 0.000 0.912 3021 S CB 1.616 64.693 63.200 -0.206 0.000 1.130 3021 S HN 1.939 nan 8.310 nan 0.000 0.501 3022 c N 1.879 120.444 118.600 -0.057 0.000 2.620 3022 c HA 0.724 5.293 4.570 -0.001 0.000 0.356 3022 c C -0.972 172.985 174.090 -0.221 0.000 1.082 3022 c CA -0.506 55.769 56.329 -0.090 0.000 1.293 3022 c CB 0.222 42.642 42.510 -0.151 0.000 1.836 3022 c HN 1.101 nan 8.230 nan 0.000 0.453 3023 K N 4.547 124.842 120.400 -0.176 0.000 2.262 3023 K HA 0.716 5.036 4.320 -0.001 0.000 0.282 3023 K C -0.116 176.385 176.600 -0.164 0.000 1.066 3023 K CA 0.111 56.279 56.287 -0.198 0.000 0.901 3023 K CB 1.012 33.425 32.500 -0.146 0.000 1.089 3023 K HN 0.870 nan 8.250 nan 0.000 0.476 3024 A N 3.795 126.502 122.820 -0.189 0.000 2.260 3024 A HA 0.564 4.884 4.320 -0.001 0.000 0.308 3024 A C -0.687 176.850 177.584 -0.078 0.000 1.254 3024 A CA -0.453 51.532 52.037 -0.087 0.000 0.874 3024 A CB 0.327 19.356 19.000 0.048 0.000 1.153 3024 A HN 0.862 nan 8.150 nan 0.000 0.527 3025 S N 1.108 116.763 115.700 -0.077 0.000 2.599 3025 S HA 0.849 5.319 4.470 -0.001 0.000 0.287 3025 S C 0.557 175.113 174.600 -0.074 0.000 1.105 3025 S CA 0.005 58.165 58.200 -0.067 0.000 0.899 3025 S CB 1.613 64.776 63.200 -0.062 0.000 1.100 3025 S HN 2.448 nan 8.310 nan 0.000 0.482 3026 G N 0.368 109.139 108.800 -0.048 0.000 2.238 3026 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.217 3026 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.217 3026 G C -0.266 174.620 174.900 -0.024 0.000 0.996 3026 G CA 0.393 45.467 45.100 -0.044 0.000 0.632 3026 G HN 0.910 nan 8.290 nan 0.000 0.503 3027 D N -0.895 119.497 120.400 -0.013 0.000 2.867 3027 D HA 0.612 5.252 4.640 -0.001 0.000 0.308 3027 D C -0.425 175.966 176.300 0.152 0.000 1.202 3027 D CA 0.286 54.331 54.000 0.074 0.000 1.035 3027 D CB 0.869 41.737 40.800 0.115 0.000 1.427 3027 D HN -0.039 nan 8.370 nan 0.000 0.570 3028 T N 1.532 116.249 114.554 0.272 0.000 2.727 3028 T HA 0.129 4.478 4.350 -0.001 0.000 0.298 3028 T C 0.952 175.891 174.700 0.397 0.000 0.942 3028 T CA -0.256 62.019 62.100 0.290 0.000 0.997 3028 T CB 0.047 69.068 68.868 0.255 0.000 0.917 3028 T HN 0.227 nan 8.240 nan 0.000 0.487 3029 F N 4.441 124.507 119.950 0.193 0.000 2.087 3029 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 3029 F C 1.820 177.816 175.800 0.326 0.000 1.100 3029 F CA 1.625 59.771 58.000 0.243 0.000 1.226 3029 F CB -0.289 38.796 39.000 0.140 0.000 0.983 3029 F HN 0.660 nan 8.300 nan 0.000 0.479 3030 I N -1.231 119.473 120.570 0.224 0.000 3.334 3030 I HA -0.004 4.166 4.170 -0.001 0.000 0.282 3030 I C 1.649 177.809 176.117 0.072 0.000 1.313 3030 I CA 1.033 62.386 61.300 0.089 0.000 1.396 3030 I CB -0.953 37.123 38.000 0.127 0.000 1.054 3030 I HN -0.008 nan 8.210 nan 0.000 0.495 3031 R N -0.720 119.847 120.500 0.113 0.000 2.317 3031 R HA 0.249 4.589 4.340 -0.001 0.000 0.208 3031 R C -0.597 175.499 176.300 -0.340 0.000 0.914 3031 R CA 0.040 56.092 56.100 -0.080 0.000 1.060 3031 R CB 0.056 30.351 30.300 -0.010 0.000 1.015 3031 R HN 0.294 nan 8.270 nan 0.000 0.498 3032 Y N -0.337 119.802 120.300 -0.269 0.000 2.468 3032 Y HA 0.256 4.806 4.550 -0.001 0.000 0.342 3032 Y C 0.385 175.914 175.900 -0.618 0.000 1.021 3032 Y CA -1.063 56.726 58.100 -0.518 0.000 1.079 3032 Y CB 1.897 39.929 38.460 -0.713 0.000 1.226 3032 Y HN -0.125 nan 8.280 nan 0.000 0.460 3033 S N 1.685 117.084 115.700 -0.502 0.000 2.593 3033 S HA 0.809 5.279 4.470 -0.001 0.000 0.297 3033 S C -1.237 172.988 174.600 -0.626 0.000 1.112 3033 S CA -0.626 57.357 58.200 -0.361 0.000 1.043 3033 S CB 0.947 64.063 63.200 -0.141 0.000 1.054 3033 S HN 0.380 nan 8.310 nan 0.000 0.516 3034 F N 0.160 120.067 119.950 -0.072 0.000 2.551 3034 F HA 0.615 5.142 4.527 -0.001 0.000 0.316 3034 F C 0.460 176.184 175.800 -0.126 0.000 1.089 3034 F CA -0.519 57.401 58.000 -0.133 0.000 0.915 3034 F CB 2.787 41.700 39.000 -0.144 0.000 1.186 3034 F HN 0.564 nan 8.300 nan 0.000 0.456 3035 T N 1.092 115.607 114.554 -0.065 0.000 2.893 3035 T HA 0.357 4.706 4.350 -0.001 0.000 0.293 3035 T C -1.557 173.002 174.700 -0.235 0.000 1.027 3035 T CA -0.689 61.354 62.100 -0.095 0.000 0.988 3035 T CB 0.998 69.840 68.868 -0.042 0.000 1.043 3035 T HN 0.388 nan 8.240 nan 0.000 0.461 3036 W N 1.772 123.019 121.300 -0.089 0.000 2.478 3036 W HA 0.678 5.338 4.660 -0.000 0.000 0.318 3036 W C -0.807 175.714 176.519 0.003 0.000 1.062 3036 W CA -0.543 56.808 57.345 0.009 0.000 1.210 3036 W CB 1.313 30.811 29.460 0.062 0.000 1.325 3036 W HN 0.307 nan 8.180 nan 0.000 0.496 3037 V N 4.250 124.395 119.914 0.386 0.000 2.638 3037 V HA 0.576 4.695 4.120 -0.001 0.000 0.306 3037 V C -0.338 176.013 176.094 0.428 0.000 1.052 3037 V CA -1.338 61.195 62.300 0.388 0.000 0.885 3037 V CB 1.761 33.861 31.823 0.460 0.000 0.999 3037 V HN 0.583 nan 8.190 nan 0.000 0.424 3038 R N 3.056 123.694 120.500 0.231 0.000 2.832 3038 R HA 0.851 5.190 4.340 -0.001 0.000 0.271 3038 R C -0.807 175.543 176.300 0.084 0.000 0.996 3038 R CA -0.900 55.176 56.100 -0.039 0.000 0.977 3038 R CB 1.900 31.904 30.300 -0.493 0.000 1.168 3038 R HN 0.632 nan 8.270 nan 0.000 0.482 3039 Q N 1.421 121.236 119.800 0.025 0.000 2.295 3039 Q HA 0.483 4.822 4.340 -0.001 0.000 0.259 3039 Q C -1.453 174.566 176.000 0.031 0.000 0.966 3039 Q CA -0.605 55.259 55.803 0.101 0.000 0.763 3039 Q CB 2.115 31.004 28.738 0.253 0.000 1.283 3039 Q HN 0.873 nan 8.270 nan 0.000 0.445 3040 A N 4.836 127.677 122.820 0.034 0.000 2.351 3040 A HA 0.566 4.886 4.320 -0.001 0.000 0.257 3040 A C -2.246 175.378 177.584 0.066 0.000 1.087 3040 A CA -1.189 50.875 52.037 0.045 0.000 0.798 3040 A CB -0.073 18.958 19.000 0.053 0.000 1.033 3040 A HN 0.606 nan 8.150 nan 0.000 0.488 3041 P HA 0.114 nan 4.420 nan 0.000 0.260 3041 P C 0.934 178.281 177.300 0.079 0.000 1.185 3041 P CA 1.749 64.900 63.100 0.085 0.000 0.763 3041 P CB 0.413 32.177 31.700 0.106 0.000 0.776 3042 G N 1.815 110.659 108.800 0.073 0.000 2.225 3042 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.254 3042 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.254 3042 G C 0.260 175.194 174.900 0.056 0.000 0.988 3042 G CA -0.098 45.040 45.100 0.064 0.000 0.625 3042 G HN 0.552 nan 8.290 nan 0.000 0.527 3043 Q N 0.180 120.016 119.800 0.060 0.000 2.293 3043 Q HA 0.659 4.999 4.340 -0.001 0.000 0.216 3043 Q C 0.928 176.963 176.000 0.059 0.000 1.003 3043 Q CA 0.091 55.927 55.803 0.055 0.000 0.995 3043 Q CB 0.764 29.535 28.738 0.054 0.000 1.172 3043 Q HN 0.466 nan 8.270 nan 0.000 0.518 3044 G N -0.389 108.445 108.800 0.057 0.000 2.532 3044 G HA2 0.546 4.506 3.960 -0.001 0.000 0.291 3044 G HA3 0.546 4.506 3.960 -0.001 0.000 0.291 3044 G C -0.559 174.396 174.900 0.091 0.000 1.349 3044 G CA -0.706 44.432 45.100 0.063 0.000 1.038 3044 G HN 0.336 nan 8.290 nan 0.000 0.518 3045 L N 0.092 121.377 121.223 0.104 0.000 2.380 3045 L HA 0.378 4.718 4.340 -0.001 0.000 0.273 3045 L C 0.348 177.328 176.870 0.184 0.000 1.138 3045 L CA -0.076 54.861 54.840 0.162 0.000 0.832 3045 L CB 1.130 43.291 42.059 0.169 0.000 1.124 3045 L HN 0.538 nan 8.230 nan 0.000 0.454 3046 E N 2.698 123.032 120.200 0.223 0.000 2.218 3046 E HA 0.125 4.475 4.350 -0.001 0.000 0.263 3046 E C -1.541 175.273 176.600 0.357 0.000 0.879 3046 E CA -0.802 55.749 56.400 0.252 0.000 0.762 3046 E CB 1.212 31.024 29.700 0.186 0.000 1.166 3046 E HN 0.495 nan 8.360 nan 0.000 0.415 3047 W N 6.666 128.089 121.300 0.206 0.000 2.303 3047 W HA 0.111 4.771 4.660 -0.001 0.000 0.318 3047 W C 0.351 177.035 176.519 0.274 0.000 1.362 3047 W CA 0.167 57.648 57.345 0.225 0.000 1.234 3047 W CB 0.645 30.212 29.460 0.179 0.000 1.248 3047 W HN 0.711 nan 8.180 nan 0.000 0.546 3048 M N 4.581 124.096 119.600 -0.141 0.000 2.657 3048 M HA 0.353 4.832 4.480 -0.001 0.000 0.262 3048 M C 1.000 177.010 176.300 -0.483 0.000 1.213 3048 M CA 0.938 56.165 55.300 -0.122 0.000 1.182 3048 M CB 0.196 32.833 32.600 0.063 0.000 1.303 3048 M HN 0.528 nan 8.290 nan 0.000 0.501 3049 G N 0.604 108.753 108.800 -1.085 0.000 2.316 3049 G HA2 0.446 4.406 3.960 -0.001 0.000 0.296 3049 G HA3 0.446 4.406 3.960 -0.001 0.000 0.296 3049 G C -1.981 172.542 174.900 -0.629 0.000 1.399 3049 G CA -0.923 43.571 45.100 -1.009 0.000 0.833 3049 G HN 0.184 nan 8.290 nan 0.000 0.565 3050 R N -0.369 119.989 120.500 -0.237 0.000 2.548 3050 R HA 0.636 4.976 4.340 -0.001 0.000 0.280 3050 R C -1.735 174.593 176.300 0.046 0.000 1.061 3050 R CA -0.846 55.279 56.100 0.042 0.000 0.915 3050 R CB 1.823 32.313 30.300 0.318 0.000 1.210 3050 R HN 0.709 nan 8.270 nan 0.000 0.442 3051 I N 5.837 126.460 120.570 0.089 0.000 2.354 3051 I HA 0.355 4.525 4.170 -0.001 0.000 0.292 3051 I C -0.490 175.677 176.117 0.083 0.000 0.989 3051 I CA -0.953 60.387 61.300 0.067 0.000 1.188 3051 I CB 1.148 39.222 38.000 0.123 0.000 1.342 3051 I HN 0.677 nan 8.210 nan 0.000 0.457 3052 I N 8.065 128.662 120.570 0.045 0.000 2.311 3052 I HA 0.036 4.205 4.170 -0.001 0.000 0.297 3052 I C 1.363 177.479 176.117 -0.002 0.000 1.131 3052 I CA 0.049 61.372 61.300 0.037 0.000 1.289 3052 I CB 0.573 38.550 38.000 -0.037 0.000 1.446 3052 I HN 0.686 nan 8.210 nan 0.000 0.524 3053 T N 4.917 119.491 114.554 0.032 0.000 2.720 3053 T HA -0.225 4.125 4.350 -0.001 0.000 0.268 3053 T C 1.885 176.587 174.700 0.003 0.000 1.037 3053 T CA 1.413 63.522 62.100 0.015 0.000 1.144 3053 T CB -0.104 68.713 68.868 -0.085 0.000 0.864 3053 T HN 0.577 nan 8.240 nan 0.000 0.444 3054 I N 0.153 120.707 120.570 -0.026 0.000 2.361 3054 I HA -0.069 4.101 4.170 -0.001 0.000 0.251 3054 I C 1.515 177.591 176.117 -0.068 0.000 1.133 3054 I CA 1.181 62.457 61.300 -0.040 0.000 1.413 3054 I CB -0.033 37.924 38.000 -0.071 0.000 1.073 3054 I HN 0.088 nan 8.210 nan 0.000 0.424 3055 L N -0.240 120.917 121.223 -0.111 0.000 2.513 3055 L HA 0.130 4.470 4.340 -0.001 0.000 0.222 3055 L C 0.720 177.559 176.870 -0.052 0.000 1.096 3055 L CA 0.747 55.528 54.840 -0.099 0.000 0.857 3055 L CB -0.745 41.226 42.059 -0.147 0.000 1.026 3055 L HN 0.262 nan 8.230 nan 0.000 0.469 3056 D N -0.502 119.882 120.400 -0.027 0.000 2.800 3056 D HA -0.171 4.469 4.640 -0.001 0.000 0.232 3056 D C -0.688 175.591 176.300 -0.035 0.000 1.137 3056 D CA 0.392 54.392 54.000 0.000 0.000 0.718 3056 D CB -0.792 40.019 40.800 0.020 0.000 1.084 3056 D HN -0.019 nan 8.370 nan 0.000 0.432 3057 V N 0.241 120.107 119.914 -0.080 0.000 2.444 3057 V HA 0.862 4.981 4.120 -0.001 0.000 0.294 3057 V C 0.451 176.379 176.094 -0.275 0.000 1.022 3057 V CA -0.201 61.996 62.300 -0.171 0.000 0.850 3057 V CB 1.704 33.424 31.823 -0.172 0.000 0.992 3057 V HN 0.377 nan 8.190 nan 0.000 0.426 3058 A N 3.890 126.480 122.820 -0.385 0.000 2.355 3058 A HA 0.906 5.225 4.320 -0.001 0.000 0.324 3058 A C -1.030 176.011 177.584 -0.904 0.000 1.117 3058 A CA -0.511 51.218 52.037 -0.513 0.000 0.785 3058 A CB 0.963 19.741 19.000 -0.369 0.000 1.254 3058 A HN 0.971 nan 8.150 nan 0.000 0.453 3059 H N -0.613 118.153 119.070 -0.507 0.000 2.637 3059 H HA 0.607 5.163 4.556 -0.001 0.000 0.363 3059 H C -1.600 173.427 175.328 -0.502 0.000 1.131 3059 H CA -0.124 55.692 56.048 -0.386 0.000 1.183 3059 H CB 1.616 31.380 29.762 0.004 0.000 1.637 3059 H HN 0.663 nan 8.280 nan 0.000 0.531 3060 Y N -0.004 120.429 120.300 0.222 0.000 2.562 3060 Y HA 0.573 5.123 4.550 -0.000 0.000 0.343 3060 Y C 0.115 176.156 175.900 0.234 0.000 1.025 3060 Y CA -1.558 56.582 58.100 0.067 0.000 1.082 3060 Y CB 1.525 39.991 38.460 0.011 0.000 1.264 3060 Y HN 0.722 nan 8.280 nan 0.000 0.478 3061 A N 2.731 125.770 122.820 0.365 0.000 2.477 3061 A HA 0.226 4.545 4.320 -0.001 0.000 0.246 3061 A C -1.883 175.861 177.584 0.267 0.000 1.078 3061 A CA -1.075 51.240 52.037 0.464 0.000 0.770 3061 A CB -0.066 19.244 19.000 0.515 0.000 1.011 3061 A HN 0.637 nan 8.150 nan 0.000 0.494 3062 P HA -0.247 nan 4.420 nan 0.000 0.216 3062 P C 1.230 178.620 177.300 0.150 0.000 1.153 3062 P CA 1.978 65.199 63.100 0.202 0.000 0.858 3062 P CB -0.194 31.627 31.700 0.200 0.000 0.789 3063 H N -1.455 117.693 119.070 0.130 0.000 2.561 3063 H HA 0.017 4.573 4.556 -0.001 0.000 0.278 3063 H C 1.251 176.628 175.328 0.081 0.000 1.014 3063 H CA 0.803 56.910 56.048 0.098 0.000 1.211 3063 H CB -0.564 29.258 29.762 0.100 0.000 1.365 3063 H HN 0.110 nan 8.280 nan 0.000 0.594 3064 L N 0.430 121.383 121.223 -0.451 0.000 2.642 3064 L HA 0.154 4.494 4.340 -0.001 0.000 0.233 3064 L C 0.865 177.625 176.870 -0.183 0.000 1.077 3064 L CA 0.241 54.865 54.840 -0.360 0.000 0.879 3064 L CB -0.217 41.592 42.059 -0.416 0.000 1.151 3064 L HN 0.080 nan 8.230 nan 0.000 0.495 3065 Q N 0.392 120.142 119.800 -0.083 0.000 2.485 3065 Q HA 0.140 4.479 4.340 -0.001 0.000 0.348 3065 Q C 1.264 177.215 176.000 -0.082 0.000 1.097 3065 Q CA 1.554 57.331 55.803 -0.044 0.000 1.079 3065 Q CB 0.163 28.938 28.738 0.062 0.000 1.108 3065 Q HN 0.540 nan 8.270 nan 0.000 0.400 3066 G N 3.596 112.317 108.800 -0.132 0.000 2.397 3066 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.211 3066 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.211 3066 G C 0.613 175.426 174.900 -0.145 0.000 1.077 3066 G CA 0.252 45.288 45.100 -0.107 0.000 0.649 3066 G HN 0.628 nan 8.290 nan 0.000 0.511 3067 R N -0.012 120.385 120.500 -0.172 0.000 2.508 3067 R HA 0.674 5.014 4.340 -0.001 0.000 0.300 3067 R C 0.100 176.269 176.300 -0.219 0.000 0.970 3067 R CA 0.331 56.334 56.100 -0.162 0.000 1.102 3067 R CB 0.785 31.021 30.300 -0.106 0.000 1.246 3067 R HN 0.658 nan 8.270 nan 0.000 0.539 3068 V N 1.102 120.812 119.914 -0.341 0.000 2.555 3068 V HA 0.539 4.659 4.120 -0.001 0.000 0.302 3068 V C -1.228 174.504 176.094 -0.604 0.000 1.038 3068 V CA -0.269 61.785 62.300 -0.410 0.000 0.887 3068 V CB 2.253 33.849 31.823 -0.377 0.000 0.991 3068 V HN 0.340 nan 8.190 nan 0.000 0.434 3069 T N 7.598 121.937 114.554 -0.359 0.000 2.928 3069 T HA 0.576 4.926 4.350 -0.001 0.000 0.296 3069 T C -0.674 174.030 174.700 0.007 0.000 1.000 3069 T CA -0.132 61.854 62.100 -0.191 0.000 0.989 3069 T CB 1.168 69.967 68.868 -0.114 0.000 1.005 3069 T HN 0.495 nan 8.240 nan 0.000 0.442 3070 I N 3.760 124.493 120.570 0.271 0.000 2.354 3070 I HA 0.493 4.662 4.170 -0.001 0.000 0.292 3070 I C 0.685 176.931 176.117 0.215 0.000 0.989 3070 I CA -0.550 60.894 61.300 0.239 0.000 1.188 3070 I CB 1.685 39.883 38.000 0.330 0.000 1.342 3070 I HN 0.711 nan 8.210 nan 0.000 0.457 3071 T N 2.520 117.206 114.554 0.220 0.000 2.907 3071 T HA 0.903 5.252 4.350 -0.001 0.000 0.290 3071 T C -0.673 174.208 174.700 0.301 0.000 1.066 3071 T CA -0.965 61.265 62.100 0.216 0.000 1.012 3071 T CB 2.268 71.224 68.868 0.146 0.000 1.184 3071 T HN 0.643 nan 8.240 nan 0.000 0.522 3072 A N 0.841 123.827 122.820 0.277 0.000 2.398 3072 A HA 0.639 4.959 4.320 -0.001 0.000 0.301 3072 A C -1.316 176.449 177.584 0.302 0.000 1.041 3072 A CA -0.699 51.538 52.037 0.333 0.000 0.711 3072 A CB 1.590 20.797 19.000 0.346 0.000 1.240 3072 A HN 0.809 nan 8.150 nan 0.000 0.420 3073 D N 2.015 122.575 120.400 0.266 0.000 2.443 3073 D HA 0.309 4.949 4.640 -0.001 0.000 0.221 3073 D C 0.828 177.136 176.300 0.013 0.000 1.097 3073 D CA -0.151 53.940 54.000 0.151 0.000 0.865 3073 D CB 1.083 41.991 40.800 0.180 0.000 1.034 3073 D HN 0.500 nan 8.370 nan 0.000 0.511 3074 K N 0.778 121.252 120.400 0.124 0.000 2.147 3074 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 3074 K C 1.932 178.500 176.600 -0.052 0.000 1.049 3074 K CA 1.250 57.607 56.287 0.118 0.000 0.936 3074 K CB 0.174 32.806 32.500 0.220 0.000 0.722 3074 K HN 0.385 nan 8.250 nan 0.000 0.446 3075 S N -0.052 115.627 115.700 -0.035 0.000 2.428 3075 S HA -0.104 4.366 4.470 -0.001 0.000 0.230 3075 S C 1.802 176.341 174.600 -0.102 0.000 1.014 3075 S CA 1.386 59.559 58.200 -0.046 0.000 0.957 3075 S CB -0.312 62.879 63.200 -0.015 0.000 0.784 3075 S HN 0.351 nan 8.310 nan 0.000 0.499 3076 T N -2.632 111.828 114.554 -0.156 0.000 3.132 3076 T HA 0.397 4.747 4.350 -0.001 0.000 0.274 3076 T C 0.376 174.856 174.700 -0.366 0.000 1.011 3076 T CA 0.204 62.192 62.100 -0.187 0.000 0.899 3076 T CB -0.324 68.483 68.868 -0.101 0.000 1.089 3076 T HN 0.200 nan 8.240 nan 0.000 0.543 3077 S N 1.185 116.493 115.700 -0.654 0.000 3.549 3077 S HA -0.139 4.331 4.470 -0.001 0.000 0.366 3077 S C 0.168 174.133 174.600 -1.059 0.000 1.012 3077 S CA 0.936 58.328 58.200 -1.345 0.000 1.141 3077 S CB -1.925 60.829 63.200 -0.743 0.000 0.910 3077 S HN 0.847 nan 8.310 nan 0.000 0.471 3078 T N 1.086 115.205 114.554 -0.726 0.000 2.841 3078 T HA 0.574 4.923 4.350 -0.001 0.000 0.283 3078 T C 0.105 174.610 174.700 -0.325 0.000 1.000 3078 T CA -0.587 61.228 62.100 -0.476 0.000 0.977 3078 T CB 1.836 70.437 68.868 -0.446 0.000 0.979 3078 T HN 0.068 nan 8.240 nan 0.000 0.446 3079 V N 3.472 123.187 119.914 -0.331 0.000 2.483 3079 V HA 0.542 4.661 4.120 -0.001 0.000 0.295 3079 V C -1.155 174.879 176.094 -0.099 0.000 1.035 3079 V CA -0.808 61.438 62.300 -0.090 0.000 0.896 3079 V CB 0.906 32.640 31.823 -0.148 0.000 0.986 3079 V HN 0.809 nan 8.190 nan 0.000 0.447 3080 Y N 3.388 123.833 120.300 0.243 0.000 2.485 3080 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 3080 Y C -0.203 175.646 175.900 -0.084 0.000 0.998 3080 Y CA -0.779 57.382 58.100 0.101 0.000 1.059 3080 Y CB 2.003 40.465 38.460 0.004 0.000 1.234 3080 Y HN 0.401 nan 8.280 nan 0.000 0.461 3081 L N 3.181 124.194 121.223 -0.350 0.000 2.349 3081 L HA 0.513 4.853 4.340 -0.001 0.000 0.278 3081 L C -1.064 175.555 176.870 -0.418 0.000 0.996 3081 L CA -0.497 53.912 54.840 -0.718 0.000 0.825 3081 L CB 1.741 42.769 42.059 -1.719 0.000 1.243 3081 L HN 0.790 nan 8.230 nan 0.000 0.412 3082 E N 5.612 125.640 120.200 -0.287 0.000 2.176 3082 E HA 0.414 4.763 4.350 -0.001 0.000 0.267 3082 E C -1.843 174.611 176.600 -0.243 0.000 0.893 3082 E CA -0.634 55.624 56.400 -0.236 0.000 0.761 3082 E CB 2.134 31.734 29.700 -0.167 0.000 1.133 3082 E HN 0.585 nan 8.360 nan 0.000 0.409 3083 L N 4.705 125.787 121.223 -0.236 0.000 2.349 3083 L HA 0.541 4.881 4.340 -0.001 0.000 0.278 3083 L C -0.531 176.253 176.870 -0.144 0.000 0.996 3083 L CA -0.676 54.049 54.840 -0.191 0.000 0.825 3083 L CB 1.426 43.369 42.059 -0.193 0.000 1.243 3083 L HN 0.600 nan 8.230 nan 0.000 0.412 3084 R N 2.138 122.565 120.500 -0.121 0.000 2.674 3084 R HA 0.373 4.713 4.340 -0.001 0.000 0.266 3084 R C -0.061 176.200 176.300 -0.064 0.000 1.016 3084 R CA -0.381 55.663 56.100 -0.092 0.000 1.062 3084 R CB 0.836 31.080 30.300 -0.092 0.000 1.142 3084 R HN 0.676 nan 8.270 nan 0.000 0.517 3085 N N 0.358 119.029 118.700 -0.049 0.000 2.696 3085 N HA -0.220 4.520 4.740 -0.001 0.000 0.256 3085 N C -1.048 174.451 175.510 -0.018 0.000 1.031 3085 N CA -0.096 52.935 53.050 -0.031 0.000 0.730 3085 N CB -1.115 37.355 38.487 -0.029 0.000 0.894 3085 N HN 0.318 nan 8.380 nan 0.000 0.544 3086 L N 0.492 121.705 121.223 -0.017 0.000 2.485 3086 L HA 0.144 4.484 4.340 -0.001 0.000 0.275 3086 L C 1.195 178.077 176.870 0.020 0.000 1.207 3086 L CA 0.517 55.357 54.840 0.001 0.000 0.855 3086 L CB 0.402 42.459 42.059 -0.004 0.000 1.114 3086 L HN 0.250 nan 8.230 nan 0.000 0.485 3087 R N 0.594 121.117 120.500 0.039 0.000 2.832 3087 R HA 0.245 4.585 4.340 -0.001 0.000 0.271 3087 R C 1.147 177.485 176.300 0.063 0.000 0.996 3087 R CA -0.240 55.888 56.100 0.046 0.000 0.977 3087 R CB 1.739 32.069 30.300 0.049 0.000 1.168 3087 R HN 0.775 nan 8.270 nan 0.000 0.482 3088 S N 0.458 116.192 115.700 0.057 0.000 2.387 3088 S HA -0.216 4.254 4.470 -0.001 0.000 0.230 3088 S C 1.146 175.799 174.600 0.088 0.000 1.035 3088 S CA 1.866 60.108 58.200 0.071 0.000 1.014 3088 S CB -0.383 62.846 63.200 0.048 0.000 0.836 3088 S HN 0.805 nan 8.310 nan 0.000 0.466 3089 D N 1.062 121.510 120.400 0.080 0.000 2.371 3089 D HA -0.089 4.551 4.640 -0.001 0.000 0.221 3089 D C 0.452 176.820 176.300 0.113 0.000 0.986 3089 D CA 0.651 54.703 54.000 0.088 0.000 0.899 3089 D CB -0.405 40.440 40.800 0.075 0.000 0.902 3089 D HN 0.330 nan 8.370 nan 0.000 0.530 3090 D N 1.065 121.543 120.400 0.130 0.000 2.363 3090 D HA -0.027 4.613 4.640 -0.001 0.000 0.226 3090 D C 0.185 176.628 176.300 0.239 0.000 1.020 3090 D CA 0.401 54.514 54.000 0.189 0.000 0.892 3090 D CB -0.010 40.893 40.800 0.171 0.000 0.900 3090 D HN 0.104 nan 8.370 nan 0.000 0.531 3091 T N 1.430 116.093 114.554 0.181 0.000 2.829 3091 T HA 0.403 4.753 4.350 -0.001 0.000 0.293 3091 T C 0.231 175.025 174.700 0.157 0.000 0.970 3091 T CA 0.065 62.279 62.100 0.190 0.000 1.168 3091 T CB 0.774 69.745 68.868 0.172 0.000 0.911 3091 T HN 0.137 nan 8.240 nan 0.000 0.535 3092 A N 3.156 126.082 122.820 0.176 0.000 2.567 3092 A HA 0.588 4.908 4.320 -0.001 0.000 0.291 3092 A C -1.023 176.583 177.584 0.036 0.000 1.048 3092 A CA -0.811 51.237 52.037 0.018 0.000 0.661 3092 A CB 0.853 19.709 19.000 -0.240 0.000 1.288 3092 A HN 0.555 nan 8.150 nan 0.000 0.424 3093 V N 1.232 121.098 119.914 -0.079 0.000 2.461 3093 V HA 0.364 4.483 4.120 -0.001 0.000 0.275 3093 V C -0.987 174.929 176.094 -0.297 0.000 1.047 3093 V CA 0.187 62.393 62.300 -0.155 0.000 0.955 3093 V CB 0.466 32.120 31.823 -0.283 0.000 0.988 3093 V HN 0.658 nan 8.190 nan 0.000 0.471 3094 Y N 4.706 124.913 120.300 -0.155 0.000 2.331 3094 Y HA 0.569 5.118 4.550 -0.001 0.000 0.338 3094 Y C -0.208 175.739 175.900 0.078 0.000 0.976 3094 Y CA -0.380 57.764 58.100 0.072 0.000 1.137 3094 Y CB 1.229 39.777 38.460 0.147 0.000 1.172 3094 Y HN 0.499 nan 8.280 nan 0.000 0.478 3095 F N 2.250 122.479 119.950 0.466 0.000 2.443 3095 F HA 0.450 4.977 4.527 -0.001 0.000 0.335 3095 F C 0.095 175.918 175.800 0.039 0.000 1.104 3095 F CA -0.988 57.209 58.000 0.328 0.000 1.013 3095 F CB 1.046 40.322 39.000 0.459 0.000 1.136 3095 F HN 0.402 nan 8.300 nan 0.000 0.470 3096 c N 3.479 121.967 118.600 -0.186 0.000 2.350 3096 c HA 0.929 5.499 4.570 -0.001 0.000 0.348 3096 c C -0.092 173.748 174.090 -0.417 0.000 1.260 3096 c CA -0.132 55.672 56.329 -0.875 0.000 1.966 3096 c CB -0.858 41.022 42.510 -1.049 0.000 2.380 3096 c HN 0.941 nan 8.230 nan 0.000 0.535 3097 A N 3.978 126.484 122.820 -0.522 0.000 2.556 3097 A HA 0.999 5.318 4.320 -0.001 0.000 0.294 3097 A C -0.374 177.016 177.584 -0.323 0.000 1.091 3097 A CA 0.066 51.735 52.037 -0.613 0.000 0.704 3097 A CB 1.519 19.695 19.000 -1.372 0.000 1.300 3097 A HN 1.755 nan 8.150 nan 0.000 0.406 3098 G N -1.340 107.297 108.800 -0.271 0.000 2.684 3098 G HA2 0.716 4.675 3.960 -0.001 0.000 0.290 3098 G HA3 0.716 4.675 3.960 -0.001 0.000 0.290 3098 G C -1.870 172.966 174.900 -0.107 0.000 1.425 3098 G CA -0.107 44.847 45.100 -0.243 0.000 0.822 3098 G HN 1.833 nan 8.290 nan 0.000 0.482 3099 V N -0.214 119.615 119.914 -0.142 0.000 3.048 3099 V HA 0.623 4.743 4.120 -0.001 0.000 0.303 3099 V C -1.671 174.213 176.094 -0.350 0.000 1.214 3099 V CA -1.019 61.202 62.300 -0.132 0.000 0.984 3099 V CB 1.960 33.523 31.823 -0.433 0.000 1.054 3099 V HN 0.951 nan 8.190 nan 0.000 0.430 3100 Y N 3.714 123.645 120.300 -0.616 0.000 2.442 3100 Y HA 0.376 4.926 4.550 -0.001 0.000 0.330 3100 Y C 1.176 176.682 175.900 -0.658 0.000 1.129 3100 Y CA 0.366 57.866 58.100 -1.000 0.000 1.365 3100 Y CB 1.282 39.331 38.460 -0.684 0.000 1.233 3100 Y HN 0.745 nan 8.280 nan 0.000 0.529 3101 E N 3.722 123.166 120.200 -1.260 0.000 2.489 3101 E HA 0.277 4.627 4.350 -0.001 0.000 0.204 3101 E C 0.778 176.770 176.600 -1.014 0.000 1.006 3101 E CA 0.657 56.395 56.400 -1.103 0.000 0.936 3101 E CB 0.509 29.359 29.700 -1.417 0.000 1.002 3101 E HN 0.954 nan 8.360 nan 0.000 0.488 3102 G N 1.572 109.531 108.800 -1.402 0.000 2.422 3102 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.607 3102 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.607 3102 G C -0.799 173.793 174.900 -0.513 0.000 1.270 3102 G CA -0.840 43.801 45.100 -0.765 0.000 0.992 3102 G HN 0.059 nan 8.290 nan 0.000 0.499 3103 E N 1.028 121.134 120.200 -0.156 0.000 2.053 3103 E HA 0.319 4.669 4.350 -0.001 0.000 0.297 3103 E C 1.768 178.356 176.600 -0.020 0.000 1.173 3103 E CA 0.375 56.753 56.400 -0.037 0.000 1.219 3103 E CB -0.058 29.654 29.700 0.021 0.000 1.103 3103 E HN 0.804 nan 8.360 nan 0.000 0.476 3104 A N 3.046 125.852 122.820 -0.023 0.000 1.940 3104 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 3104 A C 1.777 179.393 177.584 0.053 0.000 1.176 3104 A CA 1.677 53.771 52.037 0.096 0.000 0.631 3104 A CB -0.106 19.009 19.000 0.191 0.000 0.814 3104 A HN 0.564 nan 8.150 nan 0.000 0.446 3105 D N -0.215 120.211 120.400 0.043 0.000 2.310 3105 D HA -0.128 4.511 4.640 -0.001 0.000 0.212 3105 D C 0.666 176.984 176.300 0.030 0.000 0.965 3105 D CA 0.903 54.926 54.000 0.039 0.000 0.879 3105 D CB -0.325 40.506 40.800 0.052 0.000 0.921 3105 D HN 0.451 nan 8.370 nan 0.000 0.510 3106 E N -0.212 120.005 120.200 0.028 0.000 2.499 3106 E HA 0.249 4.599 4.350 -0.001 0.000 0.199 3106 E C 1.231 177.842 176.600 0.018 0.000 1.016 3106 E CA 0.234 56.648 56.400 0.022 0.000 0.933 3106 E CB 0.562 30.277 29.700 0.024 0.000 1.050 3106 E HN 0.454 nan 8.360 nan 0.000 0.462 3107 G N 2.382 111.194 108.800 0.020 0.000 2.159 3107 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.256 3107 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.256 3107 G C 0.197 175.119 174.900 0.036 0.000 0.977 3107 G CA 0.554 45.664 45.100 0.018 0.000 0.652 3107 G HN 0.364 nan 8.290 nan 0.000 0.531 3108 E N -0.391 119.832 120.200 0.038 0.000 2.229 3108 E HA 0.610 4.959 4.350 -0.001 0.000 0.283 3108 E C -1.190 175.453 176.600 0.071 0.000 1.030 3108 E CA -0.923 55.494 56.400 0.027 0.000 0.836 3108 E CB 0.475 30.166 29.700 -0.015 0.000 1.068 3108 E HN 0.321 nan 8.360 nan 0.000 0.401 3109 Y N 3.794 124.029 120.300 -0.107 0.000 2.298 3109 Y HA 0.129 4.679 4.550 -0.001 0.000 0.322 3109 Y C -0.325 175.505 175.900 -0.118 0.000 1.138 3109 Y CA -0.640 57.378 58.100 -0.137 0.000 1.127 3109 Y CB 1.649 40.041 38.460 -0.113 0.000 1.178 3109 Y HN 0.618 nan 8.280 nan 0.000 0.428 3110 D N 2.454 122.653 120.400 -0.334 0.000 2.333 3110 D HA -0.067 4.573 4.640 -0.001 0.000 0.208 3110 D C 0.148 176.351 176.300 -0.161 0.000 0.984 3110 D CA 0.819 54.700 54.000 -0.198 0.000 0.873 3110 D CB 0.198 40.876 40.800 -0.204 0.000 0.935 3110 D HN 0.619 nan 8.370 nan 0.000 0.521 3111 N N 1.849 120.399 118.700 -0.250 0.000 2.708 3111 N HA -0.162 4.578 4.740 -0.001 0.000 0.255 3111 N C -1.134 174.283 175.510 -0.155 0.000 1.046 3111 N CA 0.154 53.158 53.050 -0.077 0.000 0.715 3111 N CB -1.322 37.212 38.487 0.078 0.000 0.895 3111 N HN 0.096 nan 8.380 nan 0.000 0.545 3112 N N -0.229 118.282 118.700 -0.315 0.000 2.475 3112 N HA 0.233 4.972 4.740 -0.001 0.000 0.267 3112 N C 1.381 176.669 175.510 -0.371 0.000 1.169 3112 N CA 0.851 53.661 53.050 -0.400 0.000 0.947 3112 N CB 0.888 38.910 38.487 -0.775 0.000 1.061 3112 N HN 0.497 nan 8.380 nan 0.000 0.466 3113 G N 1.275 109.948 108.800 -0.212 0.000 2.986 3113 G HA2 0.060 4.020 3.960 -0.001 0.000 0.213 3113 G HA3 0.060 4.020 3.960 -0.001 0.000 0.213 3113 G C 0.354 175.226 174.900 -0.048 0.000 1.156 3113 G CA -0.178 44.859 45.100 -0.104 0.000 0.763 3113 G HN 0.544 nan 8.290 nan 0.000 0.547 3114 F N -0.380 119.554 119.950 -0.027 0.000 2.368 3114 F HA 0.757 5.284 4.527 -0.001 0.000 0.315 3114 F C -0.373 175.417 175.800 -0.016 0.000 1.145 3114 F CA -1.830 56.169 58.000 -0.001 0.000 1.095 3114 F CB 0.769 39.768 39.000 -0.003 0.000 1.286 3114 F HN -0.264 nan 8.300 nan 0.000 0.530 3115 L N 2.105 123.457 121.223 0.214 0.000 2.377 3115 L HA 0.376 4.716 4.340 -0.001 0.000 0.270 3115 L C 0.477 177.431 176.870 0.139 0.000 0.991 3115 L CA -0.715 54.116 54.840 -0.015 0.000 0.851 3115 L CB 1.684 43.607 42.059 -0.226 0.000 1.218 3115 L HN 0.742 nan 8.230 nan 0.000 0.420 3116 K N 1.362 121.764 120.400 0.004 0.000 2.128 3116 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 3116 K C 0.479 176.992 176.600 -0.145 0.000 1.050 3116 K CA 1.209 57.462 56.287 -0.056 0.000 0.966 3116 K CB 0.394 32.764 32.500 -0.216 0.000 0.759 3116 K HN 0.427 nan 8.250 nan 0.000 0.454 3117 H N -1.235 117.870 119.070 0.058 0.000 2.469 3117 H HA 0.245 4.801 4.556 -0.001 0.000 0.342 3117 H C -0.957 174.333 175.328 -0.062 0.000 1.115 3117 H CA -0.623 55.481 56.048 0.093 0.000 1.204 3117 H CB 0.728 30.526 29.762 0.061 0.000 1.492 3117 H HN 0.067 nan 8.280 nan 0.000 0.499 3118 W N 0.627 122.008 121.300 0.135 0.000 2.915 3118 W HA 0.460 5.119 4.660 -0.001 0.000 0.337 3118 W C 0.559 177.139 176.519 0.102 0.000 1.102 3118 W CA -0.713 56.678 57.345 0.078 0.000 1.224 3118 W CB 1.600 31.057 29.460 -0.005 0.000 1.416 3118 W HN 0.719 nan 8.180 nan 0.000 0.503 3119 G N 1.400 110.393 108.800 0.322 0.000 2.616 3119 G HA2 0.205 4.165 3.960 -0.001 0.000 0.268 3119 G HA3 0.205 4.165 3.960 -0.001 0.000 0.268 3119 G C 0.691 175.817 174.900 0.376 0.000 1.213 3119 G CA -0.357 44.898 45.100 0.258 0.000 0.926 3119 G HN 0.543 nan 8.290 nan 0.000 0.523 3120 Q N -0.246 119.710 119.800 0.261 0.000 2.435 3120 Q HA 0.229 4.568 4.340 -0.001 0.000 0.207 3120 Q C 0.825 176.986 176.000 0.268 0.000 0.956 3120 Q CA 1.022 56.976 55.803 0.253 0.000 0.917 3120 Q CB -0.250 28.574 28.738 0.142 0.000 0.997 3120 Q HN 1.796 nan 8.270 nan 0.000 0.497 3121 G N 0.162 109.082 108.800 0.199 0.000 2.675 3121 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.686 3121 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.686 3121 G C -0.958 173.902 174.900 -0.067 0.000 1.215 3121 G CA -0.271 44.722 45.100 -0.178 0.000 0.777 3121 G HN 0.187 nan 8.290 nan 0.000 0.638 3122 T N 1.800 116.324 114.554 -0.050 0.000 2.840 3122 T HA 0.506 4.855 4.350 -0.001 0.000 0.287 3122 T C 0.080 174.806 174.700 0.044 0.000 0.991 3122 T CA -0.453 61.668 62.100 0.034 0.000 0.964 3122 T CB 1.562 70.490 68.868 0.100 0.000 0.954 3122 T HN 1.068 nan 8.240 nan 0.000 0.438 3123 L N 5.575 126.807 121.223 0.016 0.000 2.418 3123 L HA 0.481 4.821 4.340 -0.001 0.000 0.274 3123 L C -0.759 176.149 176.870 0.062 0.000 1.135 3123 L CA 0.200 55.063 54.840 0.039 0.000 0.870 3123 L CB 0.300 42.357 42.059 -0.003 0.000 1.154 3123 L HN 0.423 nan 8.230 nan 0.000 0.462 3124 V N 4.769 124.768 119.914 0.141 0.000 2.350 3124 V HA 0.390 4.510 4.120 -0.001 0.000 0.285 3124 V C 0.110 176.279 176.094 0.125 0.000 1.014 3124 V CA -0.514 61.838 62.300 0.087 0.000 0.831 3124 V CB 1.423 33.237 31.823 -0.014 0.000 1.000 3124 V HN 0.834 nan 8.190 nan 0.000 0.433 3125 T N 4.856 119.460 114.554 0.084 0.000 2.749 3125 T HA 0.513 4.862 4.350 -0.001 0.000 0.287 3125 T C -0.190 174.611 174.700 0.170 0.000 0.970 3125 T CA -0.285 61.894 62.100 0.132 0.000 0.980 3125 T CB 1.351 70.259 68.868 0.065 0.000 0.924 3125 T HN 0.344 nan 8.240 nan 0.000 0.456 3126 V N 3.452 123.478 119.914 0.186 0.000 2.334 3126 V HA 0.753 4.873 4.120 -0.001 0.000 0.281 3126 V C 0.030 176.229 176.094 0.175 0.000 1.016 3126 V CA -0.517 61.878 62.300 0.157 0.000 0.832 3126 V CB 1.167 33.055 31.823 0.108 0.000 0.999 3126 V HN 0.912 nan 8.190 nan 0.000 0.439 3127 S N 2.620 118.426 115.700 0.178 0.000 2.547 3127 S HA 0.369 4.839 4.470 -0.001 0.000 0.270 3127 S C 0.902 175.482 174.600 -0.033 0.000 1.150 3127 S CA 0.156 58.403 58.200 0.078 0.000 0.850 3127 S CB 2.166 65.437 63.200 0.118 0.000 1.118 3127 S HN 0.952 nan 8.310 nan 0.000 0.461 3128 S N 2.255 117.891 115.700 -0.106 0.000 2.489 3128 S HA 0.295 4.765 4.470 -0.001 0.000 0.228 3128 S C 1.000 175.466 174.600 -0.223 0.000 0.995 3128 S CA 0.387 58.514 58.200 -0.121 0.000 0.934 3128 S CB -0.573 62.569 63.200 -0.096 0.000 0.771 3128 S HN 1.230 nan 8.310 nan 0.000 0.522 3129 A N 1.580 124.125 122.820 -0.458 0.000 2.466 3129 A HA 0.552 4.871 4.320 -0.001 0.000 0.238 3129 A C 0.447 177.716 177.584 -0.525 0.000 1.074 3129 A CA -0.278 51.353 52.037 -0.676 0.000 0.774 3129 A CB 0.134 18.360 19.000 -1.290 0.000 1.015 3129 A HN 0.394 nan 8.150 nan 0.000 0.498 3130 S N 0.069 115.618 115.700 -0.251 0.000 2.608 3130 S HA 0.457 4.927 4.470 -0.001 0.000 0.291 3130 S C 0.263 174.993 174.600 0.217 0.000 1.146 3130 S CA -0.470 57.735 58.200 0.008 0.000 1.043 3130 S CB 1.255 64.465 63.200 0.018 0.000 1.037 3130 S HN 0.763 nan 8.310 nan 0.000 0.520 3131 T N 3.745 118.504 114.554 0.343 0.000 2.908 3131 T HA 0.234 4.583 4.350 -0.001 0.000 0.301 3131 T C 0.091 174.967 174.700 0.293 0.000 1.019 3131 T CA 0.267 62.609 62.100 0.404 0.000 1.152 3131 T CB -0.376 68.643 68.868 0.252 0.000 0.966 3131 T HN 0.678 nan 8.240 nan 0.000 0.540 3132 K N 1.012 121.622 120.400 0.351 0.000 2.562 3132 K HA 0.639 4.959 4.320 -0.001 0.000 0.267 3132 K C -0.284 176.464 176.600 0.246 0.000 0.938 3132 K CA -1.260 55.175 56.287 0.247 0.000 0.840 3132 K CB 1.200 33.803 32.500 0.171 0.000 1.390 3132 K HN 0.563 nan 8.250 nan 0.000 0.428 3133 G N 1.856 110.763 108.800 0.178 0.000 2.507 3133 G HA2 0.459 4.418 3.960 -0.001 0.000 0.271 3133 G HA3 0.459 4.418 3.960 -0.001 0.000 0.271 3133 G C -2.344 172.558 174.900 0.003 0.000 1.189 3133 G CA -1.364 43.791 45.100 0.092 0.000 0.859 3133 G HN 0.513 nan 8.290 nan 0.000 0.542 3134 P HA 0.226 nan 4.420 nan 0.000 0.277 3134 P C -0.375 176.859 177.300 -0.109 0.000 1.240 3134 P CA -0.340 62.732 63.100 -0.046 0.000 0.798 3134 P CB 1.369 32.970 31.700 -0.165 0.000 0.979 3135 S N 0.574 116.185 115.700 -0.148 0.000 2.525 3135 S HA 0.356 4.826 4.470 -0.001 0.000 0.278 3135 S C 0.017 174.222 174.600 -0.659 0.000 1.234 3135 S CA -0.566 57.393 58.200 -0.402 0.000 1.058 3135 S CB 0.619 63.584 63.200 -0.391 0.000 0.983 3135 S HN 0.213 nan 8.310 nan 0.000 0.495 3136 V N 4.566 124.053 119.914 -0.713 0.000 2.378 3136 V HA 0.512 4.632 4.120 -0.001 0.000 0.288 3136 V C -1.124 174.636 176.094 -0.558 0.000 1.016 3136 V CA -0.553 61.437 62.300 -0.516 0.000 0.840 3136 V CB 0.433 32.096 31.823 -0.265 0.000 0.994 3136 V HN 0.721 nan 8.190 nan 0.000 0.431 3137 F N 6.062 126.031 119.950 0.031 0.000 2.508 3137 F HA 0.664 5.190 4.527 -0.001 0.000 0.325 3137 F C -2.157 173.676 175.800 0.054 0.000 1.090 3137 F CA -3.037 54.986 58.000 0.039 0.000 0.945 3137 F CB 1.832 40.856 39.000 0.040 0.000 1.156 3137 F HN 0.271 nan 8.300 nan 0.000 0.463 3138 P HA 0.175 nan 4.420 nan 0.000 0.275 3138 P C -0.816 176.589 177.300 0.175 0.000 1.227 3138 P CA -0.295 62.916 63.100 0.186 0.000 0.781 3138 P CB 1.357 33.149 31.700 0.153 0.000 0.906 3139 L N 2.618 123.946 121.223 0.174 0.000 2.417 3139 L HA 0.394 4.734 4.340 -0.001 0.000 0.258 3139 L C 0.716 177.651 176.870 0.109 0.000 1.088 3139 L CA -0.817 54.104 54.840 0.134 0.000 0.975 3139 L CB -0.393 41.752 42.059 0.144 0.000 1.341 3139 L HN 0.400 nan 8.230 nan 0.000 0.431 3140 A N 4.314 127.188 122.820 0.089 0.000 2.477 3140 A HA 0.581 4.900 4.320 -0.001 0.000 0.246 3140 A C -1.686 175.923 177.584 0.042 0.000 1.078 3140 A CA -0.748 51.332 52.037 0.072 0.000 0.770 3140 A CB -0.536 18.505 19.000 0.067 0.000 1.011 3140 A HN 0.502 nan 8.150 nan 0.000 0.494 3149 G N -0.681 108.117 108.800 -0.005 0.000 2.748 3149 G HA2 0.461 4.420 3.960 -0.001 0.000 0.204 3149 G HA3 0.461 4.420 3.960 -0.001 0.000 0.204 3149 G C 0.683 175.577 174.900 -0.009 0.000 1.095 3149 G CA 1.221 46.318 45.100 -0.005 0.000 0.775 3149 G HN 1.356 nan 8.290 nan 0.000 0.531 3150 T N -1.723 112.822 114.554 -0.015 0.000 2.907 3150 T HA 0.765 5.115 4.350 -0.001 0.000 0.292 3150 T C -0.652 174.028 174.700 -0.035 0.000 1.043 3150 T CA -0.410 61.674 62.100 -0.027 0.000 1.003 3150 T CB 2.518 71.368 68.868 -0.029 0.000 1.084 3150 T HN 0.467 nan 8.240 nan 0.000 0.483 3151 A N 1.146 123.932 122.820 -0.058 0.000 2.355 3151 A HA 0.920 5.240 4.320 -0.001 0.000 0.324 3151 A C -0.008 177.514 177.584 -0.104 0.000 1.117 3151 A CA -0.917 51.079 52.037 -0.068 0.000 0.785 3151 A CB 1.040 20.000 19.000 -0.067 0.000 1.254 3151 A HN 1.457 nan 8.150 nan 0.000 0.453 3152 A N 1.177 123.949 122.820 -0.080 0.000 2.312 3152 A HA 0.808 5.128 4.320 -0.001 0.000 0.326 3152 A C -0.496 177.027 177.584 -0.101 0.000 1.172 3152 A CA -0.334 51.649 52.037 -0.090 0.000 0.821 3152 A CB 0.323 19.305 19.000 -0.029 0.000 1.166 3152 A HN 2.055 nan 8.150 nan 0.000 0.493 3153 L N -0.655 120.477 121.223 -0.151 0.000 2.568 3153 L HA 1.062 5.402 4.340 -0.001 0.000 0.257 3153 L C -0.124 176.702 176.870 -0.074 0.000 1.024 3153 L CA 0.105 54.883 54.840 -0.103 0.000 0.854 3153 L CB 1.466 43.427 42.059 -0.164 0.000 1.460 3153 L HN 1.393 nan 8.230 nan 0.000 0.409 3154 G N -1.138 107.747 108.800 0.142 0.000 2.427 3154 G HA2 0.562 4.522 3.960 -0.001 0.000 0.306 3154 G HA3 0.562 4.522 3.960 -0.001 0.000 0.306 3154 G C -1.994 173.195 174.900 0.481 0.000 1.280 3154 G CA -0.247 45.094 45.100 0.402 0.000 0.837 3154 G HN 0.830 nan 8.290 nan 0.000 0.482 3155 c N -0.541 118.319 118.600 0.433 0.000 2.626 3155 c HA 0.733 5.303 4.570 -0.001 0.000 0.310 3155 c C -0.501 173.706 174.090 0.195 0.000 1.191 3155 c CA -0.565 55.897 56.329 0.222 0.000 1.517 3155 c CB 0.909 43.441 42.510 0.037 0.000 2.102 3155 c HN 0.804 nan 8.230 nan 0.000 0.479 3156 L N 4.218 125.549 121.223 0.179 0.000 2.264 3156 L HA 0.710 5.050 4.340 -0.001 0.000 0.289 3156 L C -0.627 176.318 176.870 0.124 0.000 1.044 3156 L CA 0.230 55.184 54.840 0.191 0.000 0.807 3156 L CB 1.112 43.329 42.059 0.262 0.000 1.192 3156 L HN 0.506 nan 8.230 nan 0.000 0.425 3157 V N 5.831 125.817 119.914 0.120 0.000 2.293 3157 V HA 0.470 4.589 4.120 -0.001 0.000 0.275 3157 V C -0.040 176.172 176.094 0.197 0.000 1.021 3157 V CA -0.644 61.695 62.300 0.064 0.000 0.815 3157 V CB 0.720 32.549 31.823 0.010 0.000 1.025 3157 V HN 0.775 nan 8.190 nan 0.000 0.448 3158 K N 2.819 123.314 120.400 0.158 0.000 2.316 3158 K HA 0.512 4.831 4.320 -0.001 0.000 0.251 3158 K C -0.825 175.894 176.600 0.197 0.000 0.934 3158 K CA -0.511 55.906 56.287 0.217 0.000 0.802 3158 K CB 1.299 33.966 32.500 0.278 0.000 1.171 3158 K HN 0.568 nan 8.250 nan 0.000 0.426 3159 D N 1.878 122.365 120.400 0.146 0.000 2.760 3159 D HA -0.190 4.449 4.640 -0.001 0.000 0.244 3159 D C -1.256 175.123 176.300 0.132 0.000 1.096 3159 D CA 1.211 55.265 54.000 0.091 0.000 0.716 3159 D CB -1.572 39.289 40.800 0.101 0.000 1.075 3159 D HN 0.517 nan 8.370 nan 0.000 0.434 3160 Y N -1.483 118.852 120.300 0.058 0.000 2.630 3160 Y HA 0.821 5.370 4.550 -0.001 0.000 0.337 3160 Y C -0.805 175.248 175.900 0.255 0.000 1.051 3160 Y CA -1.694 56.407 58.100 0.000 0.000 1.121 3160 Y CB 1.601 39.866 38.460 -0.324 0.000 1.299 3160 Y HN -0.041 nan 8.280 nan 0.000 0.498 3161 F N 2.753 122.837 119.950 0.223 0.000 2.672 3161 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 3161 F C -3.105 172.945 175.800 0.416 0.000 1.113 3161 F CA -2.022 56.166 58.000 0.314 0.000 0.996 3161 F CB 2.202 41.309 39.000 0.179 0.000 1.286 3161 F HN 0.447 nan 8.300 nan 0.000 0.441 3162 P HA 0.235 nan 4.420 nan 0.000 0.317 3162 P C -0.935 176.313 177.300 -0.087 0.000 1.307 3162 P CA -0.191 62.459 63.100 -0.751 0.000 0.749 3162 P CB 0.966 32.096 31.700 -0.950 0.000 1.377 3163 E N 0.065 120.043 120.200 -0.370 0.000 2.392 3163 E HA 0.208 4.558 4.350 -0.001 0.000 0.259 3163 E C -1.807 174.733 176.600 -0.099 0.000 1.108 3163 E CA -0.892 55.374 56.400 -0.222 0.000 0.916 3163 E CB -0.444 29.000 29.700 -0.426 0.000 0.989 3163 E HN 0.406 nan 8.360 nan 0.000 0.432 3164 P HA 0.337 nan 4.420 nan 0.000 0.285 3164 P C -0.835 176.490 177.300 0.042 0.000 1.285 3164 P CA -0.652 62.443 63.100 -0.007 0.000 0.854 3164 P CB 1.187 32.868 31.700 -0.032 0.000 1.180 3165 V N 0.201 120.090 119.914 -0.042 0.000 2.769 3165 V HA 0.582 4.702 4.120 -0.001 0.000 0.312 3165 V C -0.039 175.997 176.094 -0.096 0.000 1.061 3165 V CA -0.296 61.910 62.300 -0.157 0.000 0.931 3165 V CB 2.169 33.657 31.823 -0.558 0.000 1.010 3165 V HN 0.881 nan 8.190 nan 0.000 0.433 3166 T N 1.683 116.182 114.554 -0.092 0.000 2.885 3166 T HA 0.845 5.194 4.350 -0.001 0.000 0.285 3166 T C -1.005 173.645 174.700 -0.084 0.000 1.019 3166 T CA -0.719 61.343 62.100 -0.064 0.000 1.010 3166 T CB 1.753 70.592 68.868 -0.048 0.000 1.022 3166 T HN 0.393 nan 8.240 nan 0.000 0.466 3167 V N 2.386 122.265 119.914 -0.060 0.000 2.638 3167 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 3167 V C 0.028 176.083 176.094 -0.065 0.000 1.052 3167 V CA -0.792 61.450 62.300 -0.096 0.000 0.885 3167 V CB 1.659 33.441 31.823 -0.068 0.000 0.999 3167 V HN 1.300 nan 8.190 nan 0.000 0.424 3168 S N 2.533 118.151 115.700 -0.137 0.000 2.671 3168 S HA 0.847 5.317 4.470 -0.001 0.000 0.299 3168 S C -1.701 172.783 174.600 -0.193 0.000 1.116 3168 S CA -0.770 57.399 58.200 -0.051 0.000 0.912 3168 S CB 2.020 65.209 63.200 -0.018 0.000 1.130 3168 S HN 0.538 nan 8.310 nan 0.000 0.501 3169 W N 0.648 121.956 121.300 0.015 0.000 2.702 3169 W HA 0.532 5.192 4.660 -0.001 0.000 0.331 3169 W C -0.209 176.331 176.519 0.036 0.000 1.049 3169 W CA -0.253 57.115 57.345 0.039 0.000 1.230 3169 W CB 0.983 30.478 29.460 0.058 0.000 1.408 3169 W HN 0.835 nan 8.180 nan 0.000 0.492 3170 N N 1.789 120.634 118.700 0.241 0.000 2.716 3170 N HA -0.241 4.499 4.740 -0.001 0.000 0.250 3170 N C 0.116 175.668 175.510 0.070 0.000 1.033 3170 N CA 1.718 54.849 53.050 0.136 0.000 0.727 3170 N CB -1.671 36.903 38.487 0.145 0.000 0.950 3170 N HN 0.522 nan 8.380 nan 0.000 0.541 3171 S N -2.817 112.904 115.700 0.034 0.000 3.641 3171 S HA -0.125 4.344 4.470 -0.001 0.000 0.346 3171 S C 1.315 175.931 174.600 0.027 0.000 1.074 3171 S CA 1.737 59.943 58.200 0.011 0.000 1.026 3171 S CB -1.589 61.611 63.200 0.001 0.000 0.908 3171 S HN 1.644 nan 8.310 nan 0.000 0.479 3172 G N -0.561 108.272 108.800 0.055 0.000 2.176 3172 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.253 3172 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.253 3172 G C 0.816 175.753 174.900 0.061 0.000 0.979 3172 G CA 0.873 46.007 45.100 0.057 0.000 0.641 3172 G HN 1.703 nan 8.290 nan 0.000 0.530 3173 A N -1.009 121.852 122.820 0.068 0.000 2.067 3173 A HA 0.589 4.908 4.320 -0.001 0.000 0.217 3173 A C 1.129 178.755 177.584 0.069 0.000 1.156 3173 A CA 1.643 53.713 52.037 0.054 0.000 0.683 3173 A CB 0.108 19.133 19.000 0.041 0.000 0.808 3173 A HN 1.310 nan 8.150 nan 0.000 0.455 3174 L N 0.755 122.047 121.223 0.115 0.000 2.294 3174 L HA 0.498 4.838 4.340 -0.001 0.000 0.283 3174 L C 0.726 177.652 176.870 0.094 0.000 1.015 3174 L CA 0.741 55.650 54.840 0.113 0.000 0.831 3174 L CB 1.525 43.694 42.059 0.184 0.000 1.217 3174 L HN 0.255 nan 8.230 nan 0.000 0.420 3175 T N -0.960 113.612 114.554 0.030 0.000 3.010 3175 T HA 0.155 4.505 4.350 -0.001 0.000 0.252 3175 T C 0.802 175.464 174.700 -0.063 0.000 0.963 3175 T CA 0.339 62.440 62.100 0.001 0.000 0.952 3175 T CB -0.119 68.754 68.868 0.009 0.000 1.182 3175 T HN 0.463 nan 8.240 nan 0.000 0.495 3176 S N 1.206 116.870 115.700 -0.061 0.000 2.525 3176 S HA 0.418 4.888 4.470 -0.001 0.000 0.285 3176 S C 1.602 176.112 174.600 -0.151 0.000 1.283 3176 S CA 0.791 58.938 58.200 -0.088 0.000 1.072 3176 S CB -0.577 62.590 63.200 -0.055 0.000 0.867 3176 S HN 1.376 nan 8.310 nan 0.000 0.492 3177 G N 3.083 111.760 108.800 -0.205 0.000 2.148 3177 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.254 3177 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.254 3177 G C 0.063 174.697 174.900 -0.443 0.000 0.981 3177 G CA 0.168 45.095 45.100 -0.289 0.000 0.670 3177 G HN 0.951 nan 8.290 nan 0.000 0.528 3178 V N 0.569 120.224 119.914 -0.432 0.000 2.498 3178 V HA 0.545 4.665 4.120 -0.001 0.000 0.279 3178 V C 0.258 176.040 176.094 -0.521 0.000 1.048 3178 V CA -0.354 61.708 62.300 -0.397 0.000 0.967 3178 V CB 1.250 32.961 31.823 -0.187 0.000 0.988 3178 V HN 0.420 nan 8.190 nan 0.000 0.473 3179 H N 1.466 120.454 119.070 -0.137 0.000 2.800 3179 H HA 0.442 4.998 4.556 -0.001 0.000 0.322 3179 H C -0.348 174.833 175.328 -0.244 0.000 0.979 3179 H CA -0.404 55.484 56.048 -0.267 0.000 1.277 3179 H CB 1.376 30.885 29.762 -0.422 0.000 1.484 3179 H HN 0.598 nan 8.280 nan 0.000 0.512 3180 T N 4.574 119.082 114.554 -0.075 0.000 2.753 3180 T HA 0.229 4.578 4.350 -0.001 0.000 0.297 3180 T C -0.070 174.601 174.700 -0.048 0.000 0.981 3180 T CA -0.577 61.543 62.100 0.033 0.000 0.956 3180 T CB -0.042 68.884 68.868 0.097 0.000 0.936 3180 T HN 0.238 nan 8.240 nan 0.000 0.463 3181 F N 3.816 123.846 119.950 0.134 0.000 2.410 3181 F HA 0.345 4.872 4.527 -0.001 0.000 0.334 3181 F C -1.556 174.306 175.800 0.103 0.000 1.134 3181 F CA -2.184 55.880 58.000 0.107 0.000 1.227 3181 F CB 0.015 39.073 39.000 0.098 0.000 1.194 3181 F HN 0.342 nan 8.300 nan 0.000 0.571 3182 P HA 0.121 nan 4.420 nan 0.000 0.266 3182 P C -0.909 176.525 177.300 0.224 0.000 1.195 3182 P CA -0.249 62.971 63.100 0.199 0.000 0.768 3182 P CB 0.412 32.211 31.700 0.166 0.000 0.838 3183 A N 2.802 125.746 122.820 0.206 0.000 2.445 3183 A HA 0.422 4.742 4.320 -0.001 0.000 0.242 3183 A C 0.261 177.982 177.584 0.230 0.000 1.075 3183 A CA -0.207 51.975 52.037 0.242 0.000 0.777 3183 A CB -0.172 18.984 19.000 0.261 0.000 1.013 3183 A HN 0.474 nan 8.150 nan 0.000 0.493 3184 V N 0.544 120.582 119.914 0.207 0.000 2.667 3184 V HA 0.712 4.831 4.120 -0.001 0.000 0.308 3184 V C -0.286 175.876 176.094 0.114 0.000 1.048 3184 V CA -1.087 61.301 62.300 0.147 0.000 0.928 3184 V CB 1.367 33.236 31.823 0.077 0.000 1.004 3184 V HN 0.858 nan 8.190 nan 0.000 0.444 3185 L N 3.799 125.031 121.223 0.016 0.000 2.260 3185 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 3185 L C 0.378 177.154 176.870 -0.156 0.000 1.057 3185 L CA 0.433 55.136 54.840 -0.229 0.000 0.811 3185 L CB 0.714 42.620 42.059 -0.255 0.000 1.184 3185 L HN 0.902 nan 8.230 nan 0.000 0.429 3186 Q N 1.958 121.649 119.800 -0.181 0.000 2.382 3186 Q HA 0.172 4.512 4.340 -0.001 0.000 0.229 3186 Q C 1.235 177.165 176.000 -0.117 0.000 1.006 3186 Q CA 0.366 56.101 55.803 -0.112 0.000 0.916 3186 Q CB 0.776 29.460 28.738 -0.089 0.000 1.235 3186 Q HN 0.829 nan 8.270 nan 0.000 0.512 3187 S N -0.633 115.020 115.700 -0.078 0.000 2.500 3187 S HA -0.149 4.320 4.470 -0.001 0.000 0.239 3187 S C 1.609 176.161 174.600 -0.081 0.000 0.989 3187 S CA 1.064 59.222 58.200 -0.070 0.000 0.951 3187 S CB -0.256 62.916 63.200 -0.047 0.000 0.759 3187 S HN 0.649 nan 8.310 nan 0.000 0.523 3188 S N 0.495 116.141 115.700 -0.089 0.000 2.561 3188 S HA 0.409 4.879 4.470 -0.001 0.000 0.225 3188 S C 1.671 176.189 174.600 -0.138 0.000 0.977 3188 S CA 0.384 58.527 58.200 -0.094 0.000 0.926 3188 S CB -0.644 62.511 63.200 -0.074 0.000 0.769 3188 S HN 1.325 nan 8.310 nan 0.000 0.533 3189 G N 0.604 109.300 108.800 -0.174 0.000 2.176 3189 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.253 3189 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.253 3189 G C -0.109 174.614 174.900 -0.295 0.000 0.979 3189 G CA 0.315 45.272 45.100 -0.239 0.000 0.641 3189 G HN 0.535 nan 8.290 nan 0.000 0.530 3190 L N -0.403 120.673 121.223 -0.244 0.000 2.344 3190 L HA 0.712 5.051 4.340 -0.001 0.000 0.272 3190 L C 0.530 177.187 176.870 -0.354 0.000 1.035 3190 L CA -1.550 53.166 54.840 -0.206 0.000 0.807 3190 L CB 0.927 42.935 42.059 -0.086 0.000 1.237 3190 L HN 0.063 nan 8.230 nan 0.000 0.442 3191 Y N 0.124 120.211 120.300 -0.356 0.000 2.354 3191 Y HA 0.481 5.031 4.550 -0.001 0.000 0.322 3191 Y C 0.523 176.133 175.900 -0.484 0.000 1.253 3191 Y CA -0.088 57.692 58.100 -0.534 0.000 1.272 3191 Y CB 1.774 39.669 38.460 -0.940 0.000 1.255 3191 Y HN 0.472 nan 8.280 nan 0.000 0.500 3192 S N 2.112 117.820 115.700 0.013 0.000 2.543 3192 S HA 0.763 5.232 4.470 -0.001 0.000 0.271 3192 S C -1.922 172.829 174.600 0.252 0.000 1.148 3192 S CA -0.672 57.632 58.200 0.172 0.000 0.914 3192 S CB 0.446 63.709 63.200 0.106 0.000 1.096 3192 S HN 0.599 nan 8.310 nan 0.000 0.471 3193 L N 1.273 122.678 121.223 0.305 0.000 2.469 3193 L HA 0.918 5.258 4.340 -0.001 0.000 0.256 3193 L C -0.651 176.354 176.870 0.226 0.000 1.006 3193 L CA -0.531 54.463 54.840 0.258 0.000 0.832 3193 L CB 1.518 43.749 42.059 0.287 0.000 1.421 3193 L HN 0.411 nan 8.230 nan 0.000 0.410 3194 S N 0.291 116.140 115.700 0.249 0.000 2.537 3194 S HA 0.784 5.254 4.470 -0.001 0.000 0.301 3194 S C -0.675 174.170 174.600 0.409 0.000 1.092 3194 S CA -0.574 57.793 58.200 0.279 0.000 1.048 3194 S CB 1.557 64.877 63.200 0.201 0.000 1.053 3194 S HN 0.835 nan 8.310 nan 0.000 0.501 3195 S N 1.911 117.835 115.700 0.374 0.000 2.502 3195 S HA 0.754 5.223 4.470 -0.001 0.000 0.304 3195 S C -0.656 174.235 174.600 0.484 0.000 1.097 3195 S CA -0.624 57.839 58.200 0.438 0.000 1.045 3195 S CB 0.495 63.962 63.200 0.445 0.000 1.019 3195 S HN 0.728 nan 8.310 nan 0.000 0.481 3196 V N 2.449 122.567 119.914 0.340 0.000 3.001 3196 V HA 1.004 5.124 4.120 -0.001 0.000 0.314 3196 V C -0.749 175.258 176.094 -0.145 0.000 1.099 3196 V CA -0.710 61.678 62.300 0.147 0.000 0.989 3196 V CB 1.480 33.441 31.823 0.230 0.000 1.040 3196 V HN 0.822 nan 8.190 nan 0.000 0.434 3197 V N 2.570 122.259 119.914 -0.374 0.000 2.851 3197 V HA 0.813 4.933 4.120 -0.001 0.000 0.307 3197 V C -0.193 175.681 176.094 -0.366 0.000 1.129 3197 V CA 0.558 62.562 62.300 -0.493 0.000 0.932 3197 V CB 2.513 33.798 31.823 -0.895 0.000 1.024 3197 V HN 1.538 nan 8.190 nan 0.000 0.426 3198 T N 3.948 118.349 114.554 -0.255 0.000 2.795 3198 T HA 0.806 5.156 4.350 -0.001 0.000 0.282 3198 T C -0.351 174.228 174.700 -0.203 0.000 0.980 3198 T CA -0.162 61.824 62.100 -0.190 0.000 1.012 3198 T CB 1.238 70.052 68.868 -0.089 0.000 0.936 3198 T HN 1.667 nan 8.240 nan 0.000 0.457 3199 V N -0.495 119.295 119.914 -0.207 0.000 3.102 3199 V HA 0.808 4.928 4.120 -0.001 0.000 0.312 3199 V C -3.155 172.891 176.094 -0.079 0.000 1.135 3199 V CA -3.400 58.806 62.300 -0.157 0.000 1.022 3199 V CB 1.465 33.123 31.823 -0.276 0.000 1.056 3199 V HN 0.632 nan 8.190 nan 0.000 0.436 3200 P HA 0.149 nan 4.420 nan 0.000 0.265 3200 P C 0.943 178.246 177.300 0.005 0.000 1.193 3200 P CA 0.585 63.684 63.100 -0.001 0.000 0.765 3200 P CB 0.833 32.545 31.700 0.021 0.000 0.823 3201 S N 1.044 116.743 115.700 -0.002 0.000 2.453 3201 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 3201 S C 1.598 176.211 174.600 0.022 0.000 1.005 3201 S CA 1.119 59.321 58.200 0.003 0.000 0.949 3201 S CB -1.057 62.142 63.200 -0.002 0.000 0.774 3201 S HN 0.487 nan 8.310 nan 0.000 0.510 3202 S N 1.082 116.797 115.700 0.025 0.000 2.561 3202 S HA 0.088 4.557 4.470 -0.001 0.000 0.225 3202 S C 1.668 176.295 174.600 0.045 0.000 0.977 3202 S CA 0.634 58.852 58.200 0.029 0.000 0.926 3202 S CB -0.351 62.862 63.200 0.022 0.000 0.769 3202 S HN 0.546 nan 8.310 nan 0.000 0.533 3203 S N 0.721 116.462 115.700 0.068 0.000 2.503 3203 S HA 0.296 4.766 4.470 -0.001 0.000 0.217 3203 S C 0.554 175.241 174.600 0.144 0.000 0.999 3203 S CA -0.564 57.699 58.200 0.106 0.000 0.914 3203 S CB -0.575 62.722 63.200 0.161 0.000 0.782 3203 S HN 0.552 nan 8.310 nan 0.000 0.520 3204 L N 1.542 122.844 121.223 0.133 0.000 2.453 3204 L HA 0.427 4.767 4.340 -0.001 0.000 0.272 3204 L C 1.713 178.636 176.870 0.088 0.000 1.182 3204 L CA 0.435 55.357 54.840 0.137 0.000 0.858 3204 L CB 0.268 42.381 42.059 0.090 0.000 1.120 3204 L HN 0.430 nan 8.230 nan 0.000 0.474 3205 G N 1.261 110.112 108.800 0.084 0.000 2.258 3205 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.233 3205 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.233 3205 G C 0.796 175.718 174.900 0.036 0.000 1.006 3205 G CA 0.740 45.872 45.100 0.053 0.000 0.620 3205 G HN 0.742 nan 8.290 nan 0.000 0.511 3206 T N -2.255 112.320 114.554 0.034 0.000 3.156 3206 T HA 0.422 4.771 4.350 -0.001 0.000 0.236 3206 T C 1.006 175.693 174.700 -0.022 0.000 0.978 3206 T CA 1.359 63.464 62.100 0.009 0.000 1.240 3206 T CB 0.118 68.991 68.868 0.009 0.000 0.951 3206 T HN 0.609 nan 8.240 nan 0.000 0.420 3207 Q N 3.435 123.212 119.800 -0.040 0.000 2.286 3207 Q HA 0.430 4.770 4.340 -0.001 0.000 0.257 3207 Q C -0.313 175.517 176.000 -0.283 0.000 0.941 3207 Q CA -0.219 55.474 55.803 -0.182 0.000 0.912 3207 Q CB 0.941 29.534 28.738 -0.241 0.000 1.192 3207 Q HN 0.632 nan 8.270 nan 0.000 0.410 3208 T N 1.738 116.114 114.554 -0.297 0.000 2.882 3208 T HA 0.502 4.852 4.350 -0.001 0.000 0.287 3208 T C -0.801 173.685 174.700 -0.356 0.000 0.992 3208 T CA -0.436 61.548 62.100 -0.192 0.000 1.076 3208 T CB 0.451 69.280 68.868 -0.066 0.000 0.961 3208 T HN 0.464 nan 8.240 nan 0.000 0.490 3209 Y N 1.725 122.101 120.300 0.127 0.000 2.331 3209 Y HA 0.618 5.168 4.550 -0.001 0.000 0.334 3209 Y C -0.003 176.061 175.900 0.274 0.000 0.960 3209 Y CA -1.302 56.936 58.100 0.230 0.000 1.130 3209 Y CB 1.514 40.113 38.460 0.232 0.000 1.164 3209 Y HN 0.597 nan 8.280 nan 0.000 0.458 3210 I N 3.991 124.787 120.570 0.377 0.000 2.466 3210 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 3210 I C -0.589 175.442 176.117 -0.143 0.000 1.026 3210 I CA -0.924 60.448 61.300 0.120 0.000 1.078 3210 I CB 1.278 39.299 38.000 0.036 0.000 1.249 3210 I HN 0.681 nan 8.210 nan 0.000 0.429 3211 c N 3.341 121.601 118.600 -0.566 0.000 2.369 3211 c HA 0.574 5.143 4.570 -0.001 0.000 0.358 3211 c C -0.129 173.637 174.090 -0.541 0.000 1.274 3211 c CA -0.784 54.877 56.329 -1.115 0.000 1.935 3211 c CB -0.683 40.961 42.510 -1.444 0.000 2.431 3211 c HN 0.790 nan 8.230 nan 0.000 0.545 3212 N N 2.152 120.574 118.700 -0.464 0.000 2.419 3212 N HA 0.607 5.347 4.740 -0.001 0.000 0.277 3212 N C -1.035 174.323 175.510 -0.252 0.000 1.006 3212 N CA -0.528 52.363 53.050 -0.266 0.000 0.923 3212 N CB 1.755 40.138 38.487 -0.174 0.000 1.140 3212 N HN 0.646 nan 8.380 nan 0.000 0.488 3213 V N 1.801 121.595 119.914 -0.201 0.000 2.448 3213 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 3213 V C -0.453 175.563 176.094 -0.131 0.000 1.025 3213 V CA -0.822 61.371 62.300 -0.179 0.000 0.859 3213 V CB 1.385 33.092 31.823 -0.194 0.000 0.988 3213 V HN 0.708 nan 8.190 nan 0.000 0.431 3214 N N 1.877 120.509 118.700 -0.112 0.000 2.314 3214 N HA 0.403 5.143 4.740 -0.001 0.000 0.294 3214 N C -0.975 174.511 175.510 -0.041 0.000 1.029 3214 N CA -0.548 52.458 53.050 -0.073 0.000 0.845 3214 N CB 1.197 39.643 38.487 -0.068 0.000 1.321 3214 N HN 0.854 nan 8.380 nan 0.000 0.481 3215 H N 3.031 122.015 119.070 -0.145 0.000 2.953 3215 H HA 0.166 4.721 4.556 -0.001 0.000 0.290 3215 H C 0.209 175.484 175.328 -0.088 0.000 1.113 3215 H CA -0.439 55.520 56.048 -0.148 0.000 1.454 3215 H CB 1.117 30.776 29.762 -0.172 0.000 1.525 3215 H HN 0.580 nan 8.280 nan 0.000 0.505 3216 K N 4.491 124.722 120.400 -0.281 0.000 2.057 3216 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 3216 K C -1.153 175.256 176.600 -0.318 0.000 1.049 3216 K CA 1.283 57.427 56.287 -0.238 0.000 0.931 3216 K CB -0.636 31.766 32.500 -0.163 0.000 0.714 3216 K HN 0.430 nan 8.250 nan 0.000 0.440 3217 P HA -0.131 nan 4.420 nan 0.000 0.216 3217 P C 0.787 177.943 177.300 -0.240 0.000 1.150 3217 P CA 1.711 64.582 63.100 -0.382 0.000 0.837 3217 P CB -0.014 31.411 31.700 -0.458 0.000 0.786 3218 S N -3.302 112.237 115.700 -0.270 0.000 2.556 3218 S HA 0.142 4.611 4.470 -0.001 0.000 0.216 3218 S C 0.754 175.353 174.600 -0.001 0.000 0.970 3218 S CA -0.051 58.158 58.200 0.016 0.000 0.912 3218 S CB -0.980 62.377 63.200 0.261 0.000 0.790 3218 S HN -0.040 nan 8.310 nan 0.000 0.504 3219 N N 1.116 119.775 118.700 -0.068 0.000 2.758 3219 N HA -0.146 4.594 4.740 -0.001 0.000 0.248 3219 N C -0.691 174.813 175.510 -0.011 0.000 1.076 3219 N CA 1.152 54.176 53.050 -0.044 0.000 0.696 3219 N CB -1.804 36.666 38.487 -0.029 0.000 0.979 3219 N HN 0.628 nan 8.380 nan 0.000 0.550 3220 T N 0.015 114.576 114.554 0.010 0.000 2.855 3220 T HA 0.568 4.917 4.350 -0.001 0.000 0.281 3220 T C -0.918 173.777 174.700 -0.007 0.000 1.007 3220 T CA -0.507 61.606 62.100 0.021 0.000 1.009 3220 T CB 0.989 69.896 68.868 0.065 0.000 0.983 3220 T HN 0.104 nan 8.240 nan 0.000 0.455 3221 K N 4.049 124.433 120.400 -0.027 0.000 2.541 3221 K HA 0.552 4.871 4.320 -0.001 0.000 0.250 3221 K C -1.680 174.884 176.600 -0.059 0.000 0.950 3221 K CA -0.540 55.719 56.287 -0.047 0.000 0.805 3221 K CB 1.665 34.139 32.500 -0.044 0.000 1.166 3221 K HN 0.497 nan 8.250 nan 0.000 0.430 3222 V N 3.008 122.872 119.914 -0.084 0.000 2.604 3222 V HA 0.446 4.565 4.120 -0.001 0.000 0.305 3222 V C -0.704 175.322 176.094 -0.113 0.000 1.043 3222 V CA -0.945 61.298 62.300 -0.095 0.000 0.888 3222 V CB 2.096 33.850 31.823 -0.116 0.000 0.995 3222 V HN 0.570 nan 8.190 nan 0.000 0.429 3223 D N 3.273 123.616 120.400 -0.096 0.000 2.481 3223 D HA 0.458 5.098 4.640 -0.001 0.000 0.246 3223 D C -0.541 175.706 176.300 -0.088 0.000 1.109 3223 D CA -0.511 53.427 54.000 -0.103 0.000 0.845 3223 D CB 2.226 42.982 40.800 -0.073 0.000 1.160 3223 D HN 0.399 nan 8.370 nan 0.000 0.534 3224 K N 1.781 122.113 120.400 -0.114 0.000 2.394 3224 K HA 0.233 4.553 4.320 -0.001 0.000 0.260 3224 K C -0.538 176.048 176.600 -0.024 0.000 0.967 3224 K CA -0.735 55.511 56.287 -0.068 0.000 0.855 3224 K CB 1.169 33.620 32.500 -0.082 0.000 1.101 3224 K HN 0.072 nan 8.250 nan 0.000 0.433 3225 K N 3.298 123.714 120.400 0.025 0.000 2.322 3225 K HA 0.245 4.565 4.320 -0.001 0.000 0.283 3225 K C -1.020 175.652 176.600 0.121 0.000 1.042 3225 K CA -0.486 55.850 56.287 0.080 0.000 0.958 3225 K CB 0.666 33.205 32.500 0.064 0.000 0.984 3225 K HN 0.351 nan 8.250 nan 0.000 0.473 3226 V N 5.281 125.314 119.914 0.200 0.000 2.313 3226 V HA 0.233 4.353 4.120 -0.001 0.000 0.278 3226 V C -0.520 175.693 176.094 0.198 0.000 1.017 3226 V CA -0.692 61.734 62.300 0.211 0.000 0.823 3226 V CB 1.045 33.047 31.823 0.299 0.000 1.010 3226 V HN 0.839 nan 8.190 nan 0.000 0.443 3227 E N 5.252 125.537 120.200 0.142 0.000 2.221 3227 E HA 0.400 4.750 4.350 -0.001 0.000 0.268 3227 E C -1.783 174.874 176.600 0.095 0.000 0.933 3227 E CA -1.806 54.667 56.400 0.122 0.000 0.809 3227 E CB 1.776 31.532 29.700 0.093 0.000 1.190 3227 E HN 0.290 nan 8.360 nan 0.000 0.406 3228 P HA -0.270 nan 4.420 nan 0.000 0.214 3228 P C 0.417 177.747 177.300 0.050 0.000 1.164 3228 P CA 1.526 64.662 63.100 0.060 0.000 0.942 3228 P CB 0.141 31.875 31.700 0.055 0.000 0.791 3229 K N 0.000 120.429 120.400 0.048 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 32.521 32.500 0.036 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543