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 2hiy_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTRYALLVR GINVGXKNKV VXAELRQELT NLGLEKVESY INSGNIFFTS DATA SEQUENCE IDSKAQLVEK LETFFAVHYP FIQSFSLLSL EDFEAELENL PAWWSRDLAR DATA SEQUENCE KDFLFYTEGL DVDQVIATVE SLELKDEVLY FGKLGIFWGK FSEESYSKTA DATA SEQUENCE YHKYLLKVPF YRHITIRNAK TFDKIGQXLK K 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.603 177.584 0.031 0.000 1.274 0 A CA 0.000 52.051 52.037 0.024 0.000 0.836 0 A CB 0.000 19.005 19.000 0.007 0.000 0.831 3 R N 1.488 121.772 120.500 -0.360 0.000 2.312 3 R HA 0.690 5.030 4.340 0.001 0.000 0.311 3 R C -1.672 174.301 176.300 -0.544 0.000 1.004 3 R CA -0.304 55.608 56.100 -0.313 0.000 0.902 3 R CB 0.286 30.480 30.300 -0.177 0.000 1.073 3 R HN 0.628 nan 8.270 nan 0.000 0.457 4 Y N 1.465 121.495 120.300 -0.450 0.000 2.524 4 Y HA 0.666 5.217 4.550 0.002 0.000 0.344 4 Y C -0.042 175.601 175.900 -0.428 0.000 1.012 4 Y CA -0.999 56.789 58.100 -0.519 0.000 1.068 4 Y CB 2.396 40.274 38.460 -0.969 0.000 1.249 4 Y HN 0.707 nan 8.280 nan 0.000 0.468 5 A N 2.675 125.421 122.820 -0.122 0.000 2.304 5 A HA 0.699 5.020 4.320 0.001 0.000 0.323 5 A C -1.777 175.676 177.584 -0.217 0.000 1.195 5 A CA -0.576 51.265 52.037 -0.327 0.000 0.826 5 A CB 0.759 19.602 19.000 -0.262 0.000 1.184 5 A HN 0.628 nan 8.150 nan 0.000 0.496 6 L N 3.916 124.975 121.223 -0.272 0.000 2.316 6 L HA 0.679 5.019 4.340 0.001 0.000 0.280 6 L C -1.321 175.457 176.870 -0.152 0.000 1.006 6 L CA -0.154 54.646 54.840 -0.067 0.000 0.836 6 L CB 0.777 42.875 42.059 0.065 0.000 1.221 6 L HN 0.589 nan 8.230 nan 0.000 0.418 7 L N 6.264 127.438 121.223 -0.082 0.000 2.346 7 L HA 0.829 5.170 4.340 0.001 0.000 0.276 7 L C -0.511 176.364 176.870 0.008 0.000 1.006 7 L CA -1.126 53.652 54.840 -0.103 0.000 0.817 7 L CB 1.945 43.871 42.059 -0.223 0.000 1.272 7 L HN 0.494 nan 8.230 nan 0.000 0.421 8 V N 0.403 120.308 119.914 -0.015 0.000 2.823 8 V HA 0.765 4.886 4.120 0.001 0.000 0.312 8 V C -0.498 175.595 176.094 -0.002 0.000 1.072 8 V CA -0.934 61.356 62.300 -0.018 0.000 0.937 8 V CB 1.865 33.607 31.823 -0.135 0.000 1.013 8 V HN 0.912 nan 8.190 nan 0.000 0.430 9 R N 2.037 122.536 120.500 -0.001 0.000 2.643 9 R HA 0.865 5.206 4.340 0.001 0.000 0.272 9 R C 0.803 177.107 176.300 0.006 0.000 0.995 9 R CA -0.013 56.087 56.100 -0.000 0.000 1.032 9 R CB 1.248 31.526 30.300 -0.036 0.000 1.126 9 R HN 2.170 nan 8.270 nan 0.000 0.505 10 G N 1.122 109.930 108.800 0.013 0.000 2.159 10 G HA2 -0.272 3.688 3.960 0.001 0.000 0.256 10 G HA3 -0.272 3.688 3.960 0.001 0.000 0.256 10 G C 0.095 175.000 174.900 0.008 0.000 0.977 10 G CA 0.446 45.558 45.100 0.019 0.000 0.652 10 G HN 0.827 nan 8.290 nan 0.000 0.531 11 I N -3.850 116.730 120.570 0.017 0.000 2.664 11 I HA 0.697 4.867 4.170 0.001 0.000 0.308 11 I C 0.533 176.630 176.117 -0.034 0.000 0.984 11 I CA -0.552 60.748 61.300 0.000 0.000 1.213 11 I CB 0.988 39.031 38.000 0.072 0.000 1.379 11 I HN -0.047 nan 8.210 nan 0.000 0.501 12 N N 1.454 120.114 118.700 -0.067 0.000 2.725 12 N HA -0.153 4.587 4.740 0.001 0.000 0.251 12 N C -0.811 174.673 175.510 -0.043 0.000 1.031 12 N CA 0.993 54.014 53.050 -0.050 0.000 0.720 12 N CB -1.014 37.459 38.487 -0.023 0.000 0.930 12 N HN 0.637 nan 8.380 nan 0.000 0.543 13 V N -1.772 118.105 119.914 -0.061 0.000 3.049 13 V HA 0.849 4.970 4.120 0.001 0.000 0.309 13 V C 0.624 176.686 176.094 -0.055 0.000 1.148 13 V CA 0.731 63.007 62.300 -0.040 0.000 0.990 13 V CB 1.652 33.464 31.823 -0.017 0.000 1.039 13 V HN 0.912 nan 8.190 nan 0.000 0.430 17 N N 0.689 119.042 118.700 -0.577 0.000 2.714 17 N HA -0.176 4.565 4.740 0.001 0.000 0.253 17 N C -1.274 173.849 175.510 -0.645 0.000 1.024 17 N CA 1.366 53.647 53.050 -1.282 0.000 0.726 17 N CB -0.968 36.945 38.487 -0.957 0.000 0.908 17 N HN 0.554 nan 8.380 nan 0.000 0.542 18 K N 0.335 120.571 120.400 -0.274 0.000 2.339 18 K HA 0.428 4.748 4.320 0.001 0.000 0.286 18 K C -0.598 176.144 176.600 0.235 0.000 1.050 18 K CA -0.292 56.002 56.287 0.012 0.000 0.956 18 K CB 0.746 33.269 32.500 0.038 0.000 0.990 18 K HN 0.000 nan 8.250 nan 0.000 0.475 19 V N 5.393 125.389 119.914 0.137 0.000 2.525 19 V HA 0.238 4.359 4.120 0.001 0.000 0.299 19 V C -0.149 175.978 176.094 0.054 0.000 1.034 19 V CA -1.002 61.348 62.300 0.082 0.000 0.863 19 V CB 1.514 33.271 31.823 -0.109 0.000 0.999 19 V HN 0.605 nan 8.190 nan 0.000 0.423 23 E N -0.019 120.225 120.200 0.073 0.000 2.046 23 E HA -0.114 4.237 4.350 0.001 0.000 0.190 23 E C 1.887 178.558 176.600 0.119 0.000 0.982 23 E CA 1.449 57.911 56.400 0.104 0.000 0.800 23 E CB -0.091 29.700 29.700 0.152 0.000 0.756 23 E HN 0.491 nan 8.360 nan 0.000 0.449 24 L N 1.551 122.842 121.223 0.115 0.000 2.046 24 L HA -0.168 4.173 4.340 0.001 0.000 0.208 24 L C 2.131 179.006 176.870 0.008 0.000 1.077 24 L CA 1.694 56.595 54.840 0.102 0.000 0.747 24 L CB -0.162 41.908 42.059 0.018 0.000 0.896 24 L HN -0.064 nan 8.230 nan 0.000 0.432 25 R N -1.013 119.489 120.500 0.003 0.000 2.081 25 R HA -0.200 4.140 4.340 0.001 0.000 0.235 25 R C 2.297 178.569 176.300 -0.047 0.000 1.131 25 R CA 1.516 57.602 56.100 -0.023 0.000 0.960 25 R CB -0.405 29.902 30.300 0.012 0.000 0.856 25 R HN 0.410 nan 8.270 nan 0.000 0.436 26 Q N 1.226 121.015 119.800 -0.018 0.000 2.123 26 Q HA -0.141 4.200 4.340 0.001 0.000 0.199 26 Q C 1.483 177.445 176.000 -0.064 0.000 0.966 26 Q CA 1.667 57.453 55.803 -0.028 0.000 0.845 26 Q CB 0.132 28.871 28.738 0.001 0.000 0.907 26 Q HN 0.349 nan 8.270 nan 0.000 0.439 27 E N -0.272 119.897 120.200 -0.052 0.000 2.077 27 E HA -0.157 4.194 4.350 0.001 0.000 0.193 27 E C 1.953 178.352 176.600 -0.336 0.000 0.989 27 E CA 1.335 57.674 56.400 -0.103 0.000 0.800 27 E CB -0.163 29.589 29.700 0.086 0.000 0.746 27 E HN 0.344 nan 8.360 nan 0.000 0.452 28 L N 0.649 121.624 121.223 -0.414 0.000 2.141 28 L HA -0.140 4.201 4.340 0.001 0.000 0.209 28 L C 2.466 179.107 176.870 -0.383 0.000 1.094 28 L CA 1.045 55.543 54.840 -0.570 0.000 0.763 28 L CB -0.556 41.180 42.059 -0.540 0.000 0.908 28 L HN 0.182 nan 8.230 nan 0.000 0.437 29 T N -0.387 114.028 114.554 -0.231 0.000 2.708 29 T HA -0.140 4.211 4.350 0.001 0.000 0.266 29 T C 1.698 176.307 174.700 -0.151 0.000 1.037 29 T CA 1.445 63.453 62.100 -0.154 0.000 1.146 29 T CB -0.247 68.570 68.868 -0.086 0.000 0.865 29 T HN 0.292 nan 8.240 nan 0.000 0.435 30 N N 1.218 119.829 118.700 -0.148 0.000 2.166 30 N HA -0.022 4.718 4.740 0.001 0.000 0.186 30 N C 1.601 177.021 175.510 -0.150 0.000 1.019 30 N CA 0.523 53.502 53.050 -0.119 0.000 0.856 30 N CB -0.598 37.837 38.487 -0.087 0.000 0.993 30 N HN 0.208 nan 8.380 nan 0.000 0.426 31 L N -0.189 120.887 121.223 -0.245 0.000 2.362 31 L HA 0.063 4.403 4.340 0.001 0.000 0.219 31 L C 1.182 177.914 176.870 -0.230 0.000 1.134 31 L CA 1.514 56.188 54.840 -0.277 0.000 0.807 31 L CB -0.407 41.353 42.059 -0.498 0.000 0.927 31 L HN 0.377 nan 8.230 nan 0.000 0.447 32 G N -2.002 106.673 108.800 -0.208 0.000 2.192 32 G HA2 -0.168 3.793 3.960 0.001 0.000 0.193 32 G HA3 -0.168 3.793 3.960 0.001 0.000 0.193 32 G C 0.179 174.985 174.900 -0.157 0.000 0.999 32 G CA 0.008 45.017 45.100 -0.151 0.000 0.659 32 G HN 0.220 nan 8.290 nan 0.000 0.503 33 L N 0.763 121.838 121.223 -0.246 0.000 2.418 33 L HA 0.612 4.953 4.340 0.001 0.000 0.265 33 L C 0.561 177.390 176.870 -0.067 0.000 1.143 33 L CA -0.404 54.300 54.840 -0.227 0.000 0.809 33 L CB 0.850 42.556 42.059 -0.589 0.000 1.124 33 L HN 0.175 nan 8.230 nan 0.000 0.456 34 E N 1.418 121.661 120.200 0.073 0.000 2.221 34 E HA 0.287 4.638 4.350 0.001 0.000 0.268 34 E C -0.819 175.849 176.600 0.113 0.000 0.933 34 E CA -0.946 55.498 56.400 0.073 0.000 0.809 34 E CB 1.523 31.265 29.700 0.071 0.000 1.190 34 E HN 0.344 nan 8.360 nan 0.000 0.406 35 K N -0.033 120.409 120.400 0.070 0.000 3.257 35 K HA -0.159 4.161 4.320 0.001 0.000 0.270 35 K C -0.727 175.939 176.600 0.109 0.000 0.984 35 K CA 0.000 56.331 56.287 0.072 0.000 0.739 35 K CB -1.675 30.863 32.500 0.063 0.000 1.351 35 K HN 0.228 nan 8.250 nan 0.000 0.463 36 V N 1.428 121.399 119.914 0.096 0.000 2.508 36 V HA 0.098 4.219 4.120 0.001 0.000 0.281 36 V C 0.771 176.935 176.094 0.117 0.000 1.041 36 V CA 0.331 62.704 62.300 0.122 0.000 1.016 36 V CB 1.040 32.887 31.823 0.041 0.000 0.984 36 V HN 0.259 nan 8.190 nan 0.000 0.478 37 E N 2.571 122.882 120.200 0.185 0.000 2.369 37 E HA 0.737 5.088 4.350 0.001 0.000 0.270 37 E C -0.880 175.891 176.600 0.285 0.000 0.909 37 E CA -0.683 55.834 56.400 0.194 0.000 0.775 37 E CB 2.481 32.282 29.700 0.168 0.000 1.270 37 E HN 0.771 nan 8.360 nan 0.000 0.445 38 S N 0.362 116.214 115.700 0.252 0.000 2.627 38 S HA 0.560 5.030 4.470 0.001 0.000 0.283 38 S C -1.530 173.276 174.600 0.342 0.000 1.127 38 S CA -0.812 57.562 58.200 0.290 0.000 0.863 38 S CB 1.388 64.671 63.200 0.138 0.000 1.121 38 S HN 0.568 nan 8.310 nan 0.000 0.479 39 Y N 3.554 123.997 120.300 0.238 0.000 2.361 39 Y HA 0.596 5.146 4.550 0.001 0.000 0.337 39 Y C 0.464 176.431 175.900 0.112 0.000 0.965 39 Y CA -0.903 57.295 58.100 0.165 0.000 1.091 39 Y CB 0.265 38.855 38.460 0.218 0.000 1.182 39 Y HN 1.184 nan 8.280 nan 0.000 0.450 40 I N 1.285 121.535 120.570 -0.532 0.000 5.041 40 I HA -0.472 3.698 4.170 0.001 0.000 0.043 40 I C -0.379 175.639 176.117 -0.165 0.000 0.705 40 I CA 1.619 62.670 61.300 -0.416 0.000 0.577 40 I CB -0.638 37.003 38.000 -0.599 0.000 0.733 40 I HN 0.674 nan 8.210 nan 0.000 0.164 41 N N -0.447 118.180 118.700 -0.122 0.000 2.160 41 N HA 0.195 4.935 4.740 0.001 0.000 0.226 41 N C 0.867 176.357 175.510 -0.033 0.000 1.256 41 N CA 0.488 53.505 53.050 -0.056 0.000 0.890 41 N CB 0.341 38.800 38.487 -0.046 0.000 1.116 41 N HN 0.694 nan 8.380 nan 0.000 0.517 42 S N -1.114 114.569 115.700 -0.027 0.000 2.593 42 S HA 0.330 4.801 4.470 0.001 0.000 0.217 42 S C 1.000 175.604 174.600 0.007 0.000 0.966 42 S CA 0.244 58.445 58.200 0.002 0.000 0.914 42 S CB 0.124 63.342 63.200 0.029 0.000 0.776 42 S HN 0.319 nan 8.310 nan 0.000 0.523 43 G N 1.860 110.657 108.800 -0.004 0.000 2.919 43 G HA2 -0.112 3.848 3.960 0.001 0.000 0.225 43 G HA3 -0.112 3.848 3.960 0.001 0.000 0.225 43 G C -0.918 173.961 174.900 -0.034 0.000 1.117 43 G CA -0.778 44.308 45.100 -0.023 0.000 1.033 43 G HN 0.404 nan 8.290 nan 0.000 0.532 44 N N 0.714 119.403 118.700 -0.018 0.000 2.573 44 N HA 0.495 5.235 4.740 0.001 0.000 0.262 44 N C -0.505 174.879 175.510 -0.210 0.000 1.029 44 N CA -0.453 52.540 53.050 -0.095 0.000 0.882 44 N CB 1.642 40.246 38.487 0.196 0.000 1.204 44 N HN 0.181 nan 8.380 nan 0.000 0.519 45 I N 2.097 122.385 120.570 -0.470 0.000 2.530 45 I HA 0.550 4.720 4.170 0.001 0.000 0.297 45 I C -0.357 175.323 176.117 -0.728 0.000 1.011 45 I CA -1.094 60.008 61.300 -0.330 0.000 1.107 45 I CB 0.743 38.689 38.000 -0.090 0.000 1.285 45 I HN 0.227 nan 8.210 nan 0.000 0.436 46 F N 6.229 126.236 119.950 0.095 0.000 2.556 46 F HA 0.687 5.215 4.527 0.000 0.000 0.314 46 F C -0.204 175.677 175.800 0.134 0.000 1.106 46 F CA -0.760 57.256 58.000 0.027 0.000 0.911 46 F CB 1.785 40.758 39.000 -0.045 0.000 1.190 46 F HN 0.357 nan 8.300 nan 0.000 0.448 47 F N -1.284 118.755 119.950 0.149 0.000 2.686 47 F HA 0.842 5.370 4.527 0.001 0.000 0.311 47 F C -1.278 174.608 175.800 0.145 0.000 1.128 47 F CA -1.067 56.992 58.000 0.097 0.000 0.946 47 F CB 1.399 40.406 39.000 0.010 0.000 1.336 47 F HN 0.253 nan 8.300 nan 0.000 0.457 48 T N 1.376 116.115 114.554 0.310 0.000 2.855 48 T HA 0.679 5.030 4.350 0.001 0.000 0.281 48 T C -1.139 173.781 174.700 0.367 0.000 1.007 48 T CA -0.659 61.569 62.100 0.214 0.000 1.009 48 T CB 1.459 70.393 68.868 0.110 0.000 0.983 48 T HN 0.837 nan 8.240 nan 0.000 0.455 49 S N 1.326 117.236 115.700 0.349 0.000 2.537 49 S HA 0.517 4.988 4.470 0.001 0.000 0.271 49 S C -0.060 174.684 174.600 0.240 0.000 1.148 49 S CA -0.673 57.711 58.200 0.306 0.000 0.868 49 S CB 1.303 64.734 63.200 0.385 0.000 1.115 49 S HN 0.748 nan 8.310 nan 0.000 0.461 50 I N 1.844 122.504 120.570 0.151 0.000 3.956 50 I HA 0.286 4.456 4.170 0.001 0.000 0.333 50 I C 0.156 176.338 176.117 0.108 0.000 1.302 50 I CA -0.022 61.348 61.300 0.117 0.000 1.122 50 I CB 0.040 38.083 38.000 0.071 0.000 1.013 50 I HN 0.590 nan 8.210 nan 0.000 0.405 51 D N 1.258 121.723 120.400 0.108 0.000 2.368 51 D HA 0.019 4.660 4.640 0.001 0.000 0.240 51 D C 0.245 176.601 176.300 0.092 0.000 1.169 51 D CA 0.236 54.279 54.000 0.072 0.000 0.906 51 D CB 1.032 41.853 40.800 0.036 0.000 1.187 51 D HN 0.260 nan 8.370 nan 0.000 0.435 52 S N 1.699 117.439 115.700 0.067 0.000 2.572 52 S HA 0.019 4.489 4.470 0.001 0.000 0.279 52 S C 1.180 175.823 174.600 0.072 0.000 1.341 52 S CA -0.429 57.818 58.200 0.078 0.000 1.043 52 S CB 1.330 64.564 63.200 0.058 0.000 0.887 52 S HN 0.552 nan 8.310 nan 0.000 0.516 53 K N 1.762 122.224 120.400 0.103 0.000 2.103 53 K HA -0.139 4.181 4.320 0.001 0.000 0.207 53 K C 2.249 178.885 176.600 0.059 0.000 1.048 53 K CA 1.319 57.653 56.287 0.078 0.000 0.930 53 K CB -0.794 31.796 32.500 0.150 0.000 0.716 53 K HN 0.824 nan 8.250 nan 0.000 0.444 54 A N 1.091 123.949 122.820 0.064 0.000 1.902 54 A HA -0.214 4.106 4.320 0.001 0.000 0.217 54 A C 2.002 179.613 177.584 0.046 0.000 1.181 54 A CA 1.433 53.504 52.037 0.057 0.000 0.623 54 A CB -0.460 18.569 19.000 0.048 0.000 0.818 54 A HN 0.435 nan 8.150 nan 0.000 0.443 55 Q N -0.532 119.287 119.800 0.032 0.000 2.084 55 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 55 Q C 2.151 178.149 176.000 -0.003 0.000 0.978 55 Q CA 1.366 57.179 55.803 0.015 0.000 0.844 55 Q CB -0.336 28.407 28.738 0.009 0.000 0.898 55 Q HN 0.693 nan 8.270 nan 0.000 0.426 56 L N -0.040 121.173 121.223 -0.017 0.000 2.012 56 L HA -0.206 4.135 4.340 0.001 0.000 0.210 56 L C 2.423 179.291 176.870 -0.003 0.000 1.073 56 L CA 0.900 55.702 54.840 -0.064 0.000 0.748 56 L CB -0.547 41.442 42.059 -0.116 0.000 0.891 56 L HN 0.077 nan 8.230 nan 0.000 0.431 57 V N -0.397 119.575 119.914 0.097 0.000 2.343 57 V HA -0.266 3.855 4.120 0.001 0.000 0.247 57 V C 2.601 178.830 176.094 0.225 0.000 1.051 57 V CA 1.847 64.303 62.300 0.259 0.000 1.036 57 V CB -0.516 31.434 31.823 0.212 0.000 0.654 57 V HN 0.493 nan 8.190 nan 0.000 0.451 58 E N 0.642 120.910 120.200 0.114 0.000 2.077 58 E HA -0.235 4.116 4.350 0.001 0.000 0.193 58 E C 2.275 178.913 176.600 0.062 0.000 0.989 58 E CA 1.477 57.931 56.400 0.090 0.000 0.800 58 E CB -0.071 29.660 29.700 0.052 0.000 0.746 58 E HN 0.573 nan 8.360 nan 0.000 0.452 59 K N 0.106 120.507 120.400 0.003 0.000 2.057 59 K HA -0.091 4.229 4.320 0.001 0.000 0.207 59 K C 2.429 178.975 176.600 -0.090 0.000 1.049 59 K CA 1.151 57.405 56.287 -0.055 0.000 0.931 59 K CB -0.113 32.311 32.500 -0.128 0.000 0.714 59 K HN 0.153 nan 8.250 nan 0.000 0.440 60 L N 0.751 121.890 121.223 -0.140 0.000 2.109 60 L HA -0.158 4.182 4.340 0.001 0.000 0.207 60 L C 2.186 179.021 176.870 -0.058 0.000 1.086 60 L CA 1.198 55.836 54.840 -0.336 0.000 0.760 60 L CB -0.284 41.414 42.059 -0.601 0.000 0.910 60 L HN 0.204 nan 8.230 nan 0.000 0.437 61 E N -0.422 119.945 120.200 0.278 0.000 2.077 61 E HA -0.192 4.159 4.350 0.001 0.000 0.193 61 E C 2.101 178.834 176.600 0.222 0.000 0.989 61 E CA 1.824 58.462 56.400 0.396 0.000 0.800 61 E CB -0.103 29.794 29.700 0.328 0.000 0.746 61 E HN 0.420 nan 8.360 nan 0.000 0.452 62 T N 0.889 115.523 114.554 0.132 0.000 2.746 62 T HA -0.161 4.190 4.350 0.001 0.000 0.267 62 T C 1.484 176.238 174.700 0.089 0.000 1.039 62 T CA 1.052 63.206 62.100 0.089 0.000 1.142 62 T CB -0.363 68.542 68.868 0.063 0.000 0.866 62 T HN 0.174 nan 8.240 nan 0.000 0.444 63 F N 1.454 121.349 119.950 -0.091 0.000 2.075 63 F HA -0.086 4.441 4.527 0.001 0.000 0.297 63 F C 1.696 177.504 175.800 0.013 0.000 1.113 63 F CA 1.241 59.178 58.000 -0.105 0.000 1.218 63 F CB -0.515 38.241 39.000 -0.407 0.000 0.984 63 F HN 0.071 nan 8.300 nan 0.000 0.472 64 F N 0.828 120.808 119.950 0.049 0.000 2.171 64 F HA -0.049 4.478 4.527 0.001 0.000 0.300 64 F C 2.636 178.351 175.800 -0.140 0.000 1.090 64 F CA 0.947 58.906 58.000 -0.069 0.000 1.293 64 F CB -1.703 37.345 39.000 0.081 0.000 1.013 64 F HN 0.092 nan 8.300 nan 0.000 0.486 65 A N -0.385 122.499 122.820 0.107 0.000 1.978 65 A HA -0.107 4.213 4.320 0.001 0.000 0.220 65 A C 2.366 179.887 177.584 -0.106 0.000 1.170 65 A CA 1.999 54.046 52.037 0.016 0.000 0.636 65 A CB -1.024 18.000 19.000 0.040 0.000 0.810 65 A HN 0.219 nan 8.150 nan 0.000 0.448 66 V N -1.568 118.225 119.914 -0.202 0.000 2.492 66 V HA -0.083 4.037 4.120 0.001 0.000 0.241 66 V C 2.133 177.883 176.094 -0.572 0.000 1.041 66 V CA 1.971 64.040 62.300 -0.385 0.000 1.057 66 V CB -0.719 30.811 31.823 -0.490 0.000 0.711 66 V HN 0.715 nan 8.190 nan 0.000 0.468 67 H N -2.236 116.485 119.070 -0.581 0.000 2.486 67 H HA 0.197 4.754 4.556 0.001 0.000 0.287 67 H C -0.216 174.445 175.328 -1.112 0.000 1.010 67 H CA 0.750 56.274 56.048 -0.873 0.000 1.324 67 H CB 0.328 29.350 29.762 -1.234 0.000 1.446 67 H HN 0.442 nan 8.280 nan 0.000 0.537 68 Y N -0.827 119.300 120.300 -0.289 0.000 2.516 68 Y HA 0.259 4.809 4.550 0.001 0.000 0.329 68 Y C -2.198 173.250 175.900 -0.753 0.000 1.095 68 Y CA -2.476 55.242 58.100 -0.636 0.000 1.213 68 Y CB 1.178 39.322 38.460 -0.526 0.000 1.109 68 Y HN 0.074 nan 8.280 nan 0.000 0.630 69 P HA -0.122 nan 4.420 nan 0.000 0.230 69 P C 1.186 178.416 177.300 -0.116 0.000 1.158 69 P CA 1.115 64.109 63.100 -0.177 0.000 0.769 69 P CB -0.215 31.443 31.700 -0.071 0.000 0.807 70 F N -1.954 118.036 119.950 0.066 0.000 2.661 70 F HA 0.160 4.687 4.527 0.001 0.000 0.298 70 F C 0.906 176.705 175.800 -0.002 0.000 1.137 70 F CA -0.306 57.715 58.000 0.034 0.000 1.454 70 F CB -1.421 37.599 39.000 0.033 0.000 1.103 70 F HN -0.250 nan 8.300 nan 0.000 0.577 71 I N 2.265 122.702 120.570 -0.222 0.000 2.278 71 I HA 0.081 4.251 4.170 0.001 0.000 0.296 71 I C 0.517 176.582 176.117 -0.086 0.000 1.121 71 I CA 0.377 61.546 61.300 -0.218 0.000 1.267 71 I CB 0.470 38.074 38.000 -0.661 0.000 1.447 71 I HN 0.293 nan 8.210 nan 0.000 0.509 72 Q N 3.485 123.282 119.800 -0.006 0.000 2.247 72 Q HA 0.151 4.491 4.340 0.001 0.000 0.211 72 Q C 0.009 176.040 176.000 0.052 0.000 0.861 72 Q CA -0.134 55.698 55.803 0.049 0.000 0.949 72 Q CB 0.798 29.565 28.738 0.048 0.000 1.115 72 Q HN 0.779 nan 8.270 nan 0.000 0.507 73 S N -0.329 115.386 115.700 0.024 0.000 2.570 73 S HA 0.769 5.240 4.470 0.001 0.000 0.270 73 S C -1.058 173.602 174.600 0.100 0.000 1.149 73 S CA -0.956 57.252 58.200 0.013 0.000 0.837 73 S CB 1.371 64.560 63.200 -0.018 0.000 1.124 73 S HN 0.233 nan 8.310 nan 0.000 0.465 74 F N -1.508 118.481 119.950 0.066 0.000 2.678 74 F HA 0.833 5.360 4.527 0.000 0.000 0.308 74 F C -0.906 174.955 175.800 0.101 0.000 1.118 74 F CA -0.965 57.066 58.000 0.051 0.000 0.959 74 F CB 1.094 40.140 39.000 0.076 0.000 1.305 74 F HN 0.528 nan 8.300 nan 0.000 0.443 75 S N 2.172 118.062 115.700 0.316 0.000 2.508 75 S HA 0.732 5.203 4.470 0.001 0.000 0.284 75 S C -1.241 173.548 174.600 0.316 0.000 1.192 75 S CA -0.504 57.846 58.200 0.250 0.000 1.070 75 S CB 1.452 64.734 63.200 0.137 0.000 1.004 75 S HN 0.716 nan 8.310 nan 0.000 0.493 76 L N 4.756 126.166 121.223 0.312 0.000 2.441 76 L HA 0.726 5.067 4.340 0.001 0.000 0.270 76 L C -1.559 175.472 176.870 0.268 0.000 0.973 76 L CA -0.495 54.521 54.840 0.292 0.000 0.842 76 L CB 1.152 43.434 42.059 0.373 0.000 1.239 76 L HN 0.670 nan 8.230 nan 0.000 0.406 77 L N 2.408 123.778 121.223 0.246 0.000 2.424 77 L HA 0.970 5.311 4.340 0.001 0.000 0.258 77 L C -0.252 176.721 176.870 0.172 0.000 0.995 77 L CA -0.500 54.487 54.840 0.245 0.000 0.821 77 L CB 1.924 44.127 42.059 0.240 0.000 1.383 77 L HN 0.531 nan 8.230 nan 0.000 0.410 78 S N 0.988 116.725 115.700 0.061 0.000 2.713 78 S HA 0.478 4.949 4.470 0.001 0.000 0.283 78 S C 0.879 175.426 174.600 -0.088 0.000 1.161 78 S CA -0.339 57.733 58.200 -0.215 0.000 0.999 78 S CB 1.380 64.392 63.200 -0.314 0.000 1.039 78 S HN 0.954 nan 8.310 nan 0.000 0.548 79 L N 0.925 122.052 121.223 -0.160 0.000 2.042 79 L HA -0.062 4.278 4.340 0.001 0.000 0.210 79 L C 2.518 179.391 176.870 0.006 0.000 1.076 79 L CA 2.461 57.263 54.840 -0.064 0.000 0.749 79 L CB -1.142 40.852 42.059 -0.109 0.000 0.893 79 L HN 1.027 nan 8.230 nan 0.000 0.432 80 E N -0.850 119.329 120.200 -0.036 0.000 2.077 80 E HA -0.261 4.089 4.350 0.001 0.000 0.193 80 E C 1.738 178.359 176.600 0.035 0.000 0.989 80 E CA 1.531 57.928 56.400 -0.005 0.000 0.800 80 E CB -0.105 29.580 29.700 -0.025 0.000 0.746 80 E HN 0.577 nan 8.360 nan 0.000 0.452 81 D N -0.033 120.399 120.400 0.054 0.000 2.104 81 D HA -0.186 4.455 4.640 0.001 0.000 0.194 81 D C 1.664 178.026 176.300 0.103 0.000 0.994 81 D CA 0.962 55.018 54.000 0.093 0.000 0.830 81 D CB -0.472 40.411 40.800 0.139 0.000 0.959 81 D HN 0.219 nan 8.370 nan 0.000 0.452 82 F N 1.633 121.576 119.950 -0.011 0.000 2.146 82 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 82 F C 2.271 178.046 175.800 -0.042 0.000 1.096 82 F CA 1.290 59.264 58.000 -0.043 0.000 1.275 82 F CB 0.040 38.985 39.000 -0.091 0.000 1.008 82 F HN -0.079 nan 8.300 nan 0.000 0.480 83 E N -0.115 120.155 120.200 0.117 0.000 2.110 83 E HA -0.227 4.124 4.350 0.001 0.000 0.193 83 E C 2.334 178.924 176.600 -0.017 0.000 0.988 83 E CA 0.950 57.375 56.400 0.043 0.000 0.804 83 E CB -0.379 29.346 29.700 0.043 0.000 0.745 83 E HN 0.480 nan 8.360 nan 0.000 0.458 84 A N 1.340 124.154 122.820 -0.010 0.000 1.902 84 A HA -0.246 4.075 4.320 0.001 0.000 0.217 84 A C 2.061 179.624 177.584 -0.035 0.000 1.181 84 A CA 1.700 53.731 52.037 -0.009 0.000 0.623 84 A CB -0.396 18.615 19.000 0.017 0.000 0.818 84 A HN 0.147 nan 8.150 nan 0.000 0.443 85 E N 0.120 120.265 120.200 -0.091 0.000 2.110 85 E HA -0.110 4.241 4.350 0.001 0.000 0.193 85 E C 1.711 178.241 176.600 -0.116 0.000 0.988 85 E CA 1.004 57.337 56.400 -0.112 0.000 0.804 85 E CB -0.360 29.171 29.700 -0.281 0.000 0.745 85 E HN 0.604 nan 8.360 nan 0.000 0.458 86 L N 0.660 121.777 121.223 -0.176 0.000 2.456 86 L HA -0.071 4.269 4.340 0.001 0.000 0.224 86 L C 1.601 178.434 176.870 -0.061 0.000 1.148 86 L CA 0.634 55.416 54.840 -0.096 0.000 0.825 86 L CB -0.188 41.839 42.059 -0.053 0.000 0.937 86 L HN 0.103 nan 8.230 nan 0.000 0.450 87 E N -0.398 119.768 120.200 -0.057 0.000 2.478 87 E HA -0.031 4.319 4.350 0.001 0.000 0.194 87 E C 0.274 176.828 176.600 -0.077 0.000 1.045 87 E CA 0.318 56.687 56.400 -0.051 0.000 0.868 87 E CB 0.043 29.726 29.700 -0.029 0.000 0.885 87 E HN 0.248 nan 8.360 nan 0.000 0.505 88 N N 0.415 119.054 118.700 -0.101 0.000 2.646 88 N HA 0.137 4.878 4.740 0.001 0.000 0.303 88 N C -1.157 174.139 175.510 -0.356 0.000 1.921 88 N CA -0.051 52.901 53.050 -0.163 0.000 0.872 88 N CB 0.076 38.532 38.487 -0.051 0.000 1.327 88 N HN -0.089 nan 8.380 nan 0.000 0.492 89 L N 1.114 122.085 121.223 -0.420 0.000 2.349 89 L HA 0.482 4.823 4.340 0.001 0.000 0.275 89 L C -1.634 174.711 176.870 -0.875 0.000 1.115 89 L CA -1.617 52.767 54.840 -0.760 0.000 0.820 89 L CB 0.397 42.202 42.059 -0.424 0.000 1.135 89 L HN 0.128 nan 8.230 nan 0.000 0.445 90 P HA 0.015 nan 4.420 nan 0.000 0.267 90 P C 0.178 176.998 177.300 -0.800 0.000 1.200 90 P CA -0.110 62.256 63.100 -1.224 0.000 0.772 90 P CB 0.868 31.383 31.700 -1.974 0.000 0.855 91 A N 3.516 126.044 122.820 -0.487 0.000 1.972 91 A HA -0.135 4.185 4.320 0.001 0.000 0.219 91 A C 1.750 179.278 177.584 -0.092 0.000 1.169 91 A CA 1.136 53.047 52.037 -0.208 0.000 0.635 91 A CB -1.310 17.646 19.000 -0.073 0.000 0.810 91 A HN 0.846 nan 8.150 nan 0.000 0.446 92 W N -2.088 119.212 121.300 0.001 0.000 2.595 92 W HA -0.095 4.567 4.660 0.002 0.000 0.257 92 W C 1.805 178.376 176.519 0.087 0.000 1.267 92 W CA 0.189 57.573 57.345 0.065 0.000 1.300 92 W CB -0.941 28.591 29.460 0.120 0.000 1.120 92 W HN 0.590 nan 8.180 nan 0.000 0.618 93 W N 2.661 123.656 121.300 -0.509 0.000 2.421 93 W HA -0.149 4.511 4.660 0.001 0.000 0.270 93 W C 0.895 177.331 176.519 -0.139 0.000 1.233 93 W CA 1.701 58.802 57.345 -0.406 0.000 1.226 93 W CB -0.189 28.792 29.460 -0.797 0.000 1.121 93 W HN -0.163 nan 8.180 nan 0.000 0.579 94 S N 0.240 115.906 115.700 -0.058 0.000 2.575 94 S HA 0.153 4.623 4.470 0.001 0.000 0.215 94 S C 0.485 175.059 174.600 -0.043 0.000 0.966 94 S CA -0.090 58.060 58.200 -0.083 0.000 0.911 94 S CB 0.211 63.392 63.200 -0.031 0.000 0.780 94 S HN 0.130 nan 8.310 nan 0.000 0.514 95 R N 1.476 121.987 120.500 0.019 0.000 2.549 95 R HA 0.261 4.602 4.340 0.001 0.000 0.267 95 R C -0.757 175.559 176.300 0.026 0.000 1.045 95 R CA -0.610 55.522 56.100 0.054 0.000 1.115 95 R CB 0.314 30.700 30.300 0.144 0.000 1.121 95 R HN 0.045 nan 8.270 nan 0.000 0.543 96 D N 2.234 122.654 120.400 0.033 0.000 2.934 96 D HA 0.062 4.703 4.640 0.001 0.000 0.237 96 D C -0.093 176.232 176.300 0.042 0.000 1.158 96 D CA 0.163 54.172 54.000 0.015 0.000 0.971 96 D CB -0.110 40.698 40.800 0.013 0.000 1.123 96 D HN 0.051 nan 8.370 nan 0.000 0.467 97 L N 0.540 121.793 121.223 0.050 0.000 2.473 97 L HA 0.074 4.415 4.340 0.001 0.000 0.268 97 L C 1.889 178.759 176.870 0.000 0.000 1.215 97 L CA 0.072 54.949 54.840 0.061 0.000 0.823 97 L CB 0.499 42.557 42.059 -0.002 0.000 1.099 97 L HN 0.121 nan 8.230 nan 0.000 0.483 98 A N 3.067 125.893 122.820 0.009 0.000 1.908 98 A HA -0.059 4.262 4.320 0.001 0.000 0.218 98 A C 0.886 178.421 177.584 -0.081 0.000 1.181 98 A CA 1.400 53.420 52.037 -0.028 0.000 0.627 98 A CB -0.143 18.850 19.000 -0.012 0.000 0.818 98 A HN 0.650 nan 8.150 nan 0.000 0.445 99 R N -1.103 119.339 120.500 -0.097 0.000 2.604 99 R HA 0.531 4.872 4.340 0.001 0.000 0.281 99 R C -1.591 174.643 176.300 -0.111 0.000 1.020 99 R CA -0.510 55.513 56.100 -0.127 0.000 0.899 99 R CB 1.930 32.120 30.300 -0.182 0.000 1.205 99 R HN 0.181 nan 8.270 nan 0.000 0.450 100 K N 2.058 122.397 120.400 -0.101 0.000 2.471 100 K HA 0.389 4.709 4.320 0.001 0.000 0.252 100 K C -1.349 175.289 176.600 0.063 0.000 0.938 100 K CA -0.792 55.468 56.287 -0.045 0.000 0.796 100 K CB 2.274 34.561 32.500 -0.354 0.000 1.161 100 K HN 0.451 nan 8.250 nan 0.000 0.425 101 D N 1.712 122.274 120.400 0.270 0.000 2.671 101 D HA 0.317 4.958 4.640 0.001 0.000 0.232 101 D C -1.311 175.305 176.300 0.526 0.000 1.114 101 D CA -0.455 53.748 54.000 0.338 0.000 0.858 101 D CB 2.057 42.942 40.800 0.142 0.000 1.544 101 D HN 0.238 nan 8.370 nan 0.000 0.471 102 F N 1.435 121.536 119.950 0.252 0.000 2.467 102 F HA 0.368 4.895 4.527 0.001 0.000 0.336 102 F C -1.081 174.681 175.800 -0.063 0.000 1.123 102 F CA -0.840 57.089 58.000 -0.118 0.000 0.964 102 F CB 0.949 39.683 39.000 -0.444 0.000 1.136 102 F HN 0.068 nan 8.300 nan 0.000 0.447 103 L N 7.559 128.432 121.223 -0.583 0.000 2.270 103 L HA 0.315 4.655 4.340 0.001 0.000 0.286 103 L C -0.777 175.792 176.870 -0.502 0.000 1.059 103 L CA -0.075 54.617 54.840 -0.248 0.000 0.839 103 L CB -0.285 41.763 42.059 -0.018 0.000 1.221 103 L HN 0.402 nan 8.230 nan 0.000 0.431 104 F N 2.400 122.321 119.950 -0.049 0.000 2.456 104 F HA 0.248 4.775 4.527 0.000 0.000 0.358 104 F C 0.512 176.350 175.800 0.063 0.000 1.095 104 F CA -0.036 57.991 58.000 0.044 0.000 1.216 104 F CB 0.229 39.397 39.000 0.281 0.000 1.125 104 F HN 0.268 nan 8.300 nan 0.000 0.549 105 Y N 0.898 121.345 120.300 0.245 0.000 2.426 105 Y HA 0.246 4.796 4.550 0.000 0.000 0.344 105 Y C 0.978 176.989 175.900 0.186 0.000 1.256 105 Y CA -1.116 57.077 58.100 0.155 0.000 1.451 105 Y CB 0.058 38.576 38.460 0.096 0.000 1.342 105 Y HN 0.570 nan 8.280 nan 0.000 0.600 106 T N -1.223 113.505 114.554 0.291 0.000 2.940 106 T HA 0.394 4.744 4.350 0.001 0.000 0.288 106 T C -0.423 174.310 174.700 0.054 0.000 1.045 106 T CA -1.308 60.883 62.100 0.152 0.000 1.018 106 T CB 1.466 70.400 68.868 0.111 0.000 1.151 106 T HN 0.336 nan 8.240 nan 0.000 0.529 107 E N 0.419 120.569 120.200 -0.083 0.000 2.415 107 E HA 0.354 4.705 4.350 0.001 0.000 0.263 107 E C 1.402 177.934 176.600 -0.113 0.000 0.995 107 E CA 1.317 57.645 56.400 -0.121 0.000 0.915 107 E CB 0.550 30.081 29.700 -0.283 0.000 0.951 107 E HN 1.163 nan 8.360 nan 0.000 0.449 108 G N 2.331 111.093 108.800 -0.063 0.000 2.176 108 G HA2 -0.304 3.656 3.960 0.001 0.000 0.253 108 G HA3 -0.304 3.656 3.960 0.001 0.000 0.253 108 G C 0.171 175.026 174.900 -0.074 0.000 0.979 108 G CA 0.298 45.360 45.100 -0.064 0.000 0.641 108 G HN 0.431 nan 8.290 nan 0.000 0.530 109 L N 1.707 122.890 121.223 -0.067 0.000 2.453 109 L HA 0.525 4.865 4.340 0.001 0.000 0.272 109 L C 0.348 177.128 176.870 -0.150 0.000 1.182 109 L CA -0.349 54.433 54.840 -0.095 0.000 0.858 109 L CB 0.902 42.920 42.059 -0.068 0.000 1.120 109 L HN 0.150 nan 8.230 nan 0.000 0.474 110 D N 3.887 124.197 120.400 -0.150 0.000 2.508 110 D HA 0.029 4.670 4.640 0.001 0.000 0.224 110 D C 1.092 177.249 176.300 -0.240 0.000 1.171 110 D CA 0.059 53.962 54.000 -0.161 0.000 1.006 110 D CB 0.532 41.263 40.800 -0.115 0.000 1.073 110 D HN 0.449 nan 8.370 nan 0.000 0.513 111 V N 3.124 122.840 119.914 -0.329 0.000 2.407 111 V HA -0.221 3.900 4.120 0.001 0.000 0.248 111 V C 1.788 177.652 176.094 -0.383 0.000 1.055 111 V CA 1.486 63.478 62.300 -0.513 0.000 1.049 111 V CB -0.221 31.207 31.823 -0.658 0.000 0.662 111 V HN 0.445 nan 8.190 nan 0.000 0.455 112 D N -0.516 119.721 120.400 -0.271 0.000 2.144 112 D HA -0.184 4.456 4.640 0.001 0.000 0.199 112 D C 2.202 178.378 176.300 -0.205 0.000 0.984 112 D CA 1.318 55.178 54.000 -0.233 0.000 0.834 112 D CB -0.140 40.559 40.800 -0.168 0.000 0.955 112 D HN 0.467 nan 8.370 nan 0.000 0.465 113 Q N 0.581 120.280 119.800 -0.168 0.000 2.123 113 Q HA -0.054 4.286 4.340 0.001 0.000 0.199 113 Q C 1.967 177.901 176.000 -0.110 0.000 0.966 113 Q CA 0.821 56.559 55.803 -0.109 0.000 0.845 113 Q CB -0.235 28.463 28.738 -0.066 0.000 0.907 113 Q HN 0.067 nan 8.270 nan 0.000 0.439 114 V N 0.536 120.321 119.914 -0.216 0.000 2.287 114 V HA -0.278 3.843 4.120 0.001 0.000 0.248 114 V C 2.239 178.190 176.094 -0.239 0.000 1.053 114 V CA 1.944 64.022 62.300 -0.370 0.000 1.027 114 V CB -0.549 30.890 31.823 -0.640 0.000 0.646 114 V HN 0.406 nan 8.190 nan 0.000 0.447 115 I N 0.274 120.662 120.570 -0.303 0.000 2.226 115 I HA -0.243 3.927 4.170 0.001 0.000 0.245 115 I C 2.656 178.635 176.117 -0.230 0.000 1.100 115 I CA 1.487 62.513 61.300 -0.455 0.000 1.374 115 I CB -0.583 36.953 38.000 -0.773 0.000 1.057 115 I HN 0.296 nan 8.210 nan 0.000 0.413 116 A N 0.258 122.982 122.820 -0.160 0.000 1.902 116 A HA -0.206 4.115 4.320 0.001 0.000 0.217 116 A C 2.381 179.978 177.584 0.022 0.000 1.181 116 A CA 2.447 54.442 52.037 -0.069 0.000 0.623 116 A CB -1.071 17.892 19.000 -0.062 0.000 0.818 116 A HN 0.378 nan 8.150 nan 0.000 0.443 117 T N -0.387 114.213 114.554 0.077 0.000 2.708 117 T HA -0.118 4.233 4.350 0.001 0.000 0.266 117 T C 1.885 176.730 174.700 0.242 0.000 1.037 117 T CA 1.630 63.841 62.100 0.184 0.000 1.146 117 T CB -0.418 68.650 68.868 0.333 0.000 0.865 117 T HN 0.152 nan 8.240 nan 0.000 0.435 118 V N 1.521 121.612 119.914 0.296 0.000 2.343 118 V HA -0.149 3.971 4.120 0.001 0.000 0.247 118 V C 2.407 178.642 176.094 0.236 0.000 1.051 118 V CA 1.631 64.139 62.300 0.346 0.000 1.036 118 V CB -0.585 31.490 31.823 0.420 0.000 0.654 118 V HN 0.557 nan 8.190 nan 0.000 0.451 119 E N 0.561 120.880 120.200 0.198 0.000 2.265 119 E HA -0.166 4.185 4.350 0.001 0.000 0.196 119 E C 2.232 178.883 176.600 0.085 0.000 0.996 119 E CA 1.329 57.810 56.400 0.134 0.000 0.832 119 E CB -0.171 29.573 29.700 0.073 0.000 0.756 119 E HN 0.758 nan 8.360 nan 0.000 0.491 120 S N 0.286 116.033 115.700 0.079 0.000 2.489 120 S HA -0.014 4.456 4.470 0.001 0.000 0.228 120 S C 0.906 175.526 174.600 0.033 0.000 0.995 120 S CA -0.003 58.223 58.200 0.042 0.000 0.934 120 S CB -0.228 62.987 63.200 0.025 0.000 0.771 120 S HN 0.050 nan 8.310 nan 0.000 0.522 121 L N 2.009 123.283 121.223 0.085 0.000 2.349 121 L HA 0.368 4.708 4.340 0.001 0.000 0.275 121 L C 0.580 177.533 176.870 0.139 0.000 1.115 121 L CA -0.288 54.614 54.840 0.104 0.000 0.820 121 L CB 0.624 42.849 42.059 0.278 0.000 1.135 121 L HN 0.290 nan 8.230 nan 0.000 0.445 122 E N 4.022 124.317 120.200 0.159 0.000 2.052 122 E HA 0.255 4.605 4.350 0.001 0.000 0.283 122 E C -0.778 175.960 176.600 0.229 0.000 1.071 122 E CA -0.497 56.003 56.400 0.166 0.000 0.851 122 E CB 0.588 30.372 29.700 0.141 0.000 1.066 122 E HN 0.440 nan 8.360 nan 0.000 0.396 123 L N 4.469 125.794 121.223 0.169 0.000 2.439 123 L HA 0.169 4.510 4.340 0.001 0.000 0.269 123 L C 1.131 178.083 176.870 0.136 0.000 1.179 123 L CA -0.211 54.731 54.840 0.170 0.000 0.828 123 L CB 0.504 42.621 42.059 0.096 0.000 1.106 123 L HN 0.516 nan 8.230 nan 0.000 0.467 124 K N 0.792 121.275 120.400 0.139 0.000 4.563 124 K HA 0.161 4.482 4.320 0.001 0.000 0.275 124 K C -0.449 176.229 176.600 0.130 0.000 1.045 124 K CA -0.340 56.012 56.287 0.108 0.000 1.901 124 K CB -0.188 32.362 32.500 0.083 0.000 3.095 124 K HN 0.402 nan 8.250 nan 0.000 0.770 125 D N 2.566 123.050 120.400 0.140 0.000 2.741 125 D HA 0.068 4.708 4.640 0.001 0.000 0.233 125 D C -0.798 175.677 176.300 0.292 0.000 1.160 125 D CA 0.081 54.220 54.000 0.233 0.000 1.003 125 D CB -0.320 40.594 40.800 0.190 0.000 1.064 125 D HN 0.326 nan 8.370 nan 0.000 0.503 126 E N -0.986 119.349 120.200 0.225 0.000 2.429 126 E HA 0.519 4.870 4.350 0.001 0.000 0.280 126 E C -1.728 174.800 176.600 -0.121 0.000 1.068 126 E CA -1.132 55.242 56.400 -0.043 0.000 0.837 126 E CB 1.444 31.257 29.700 0.188 0.000 1.357 126 E HN -0.047 nan 8.360 nan 0.000 0.455 127 V N 1.078 120.732 119.914 -0.434 0.000 2.888 127 V HA 0.715 4.836 4.120 0.001 0.000 0.309 127 V C -1.897 173.836 176.094 -0.603 0.000 1.114 127 V CA -0.543 61.410 62.300 -0.577 0.000 0.940 127 V CB 1.723 32.941 31.823 -1.007 0.000 1.021 127 V HN 0.738 nan 8.190 nan 0.000 0.426 128 L N 4.258 125.224 121.223 -0.428 0.000 2.415 128 L HA 0.828 5.169 4.340 0.001 0.000 0.256 128 L C -1.640 175.216 176.870 -0.024 0.000 1.010 128 L CA -0.701 53.944 54.840 -0.324 0.000 0.826 128 L CB 1.877 43.292 42.059 -1.074 0.000 1.405 128 L HN 0.726 nan 8.230 nan 0.000 0.410 129 Y N 1.191 121.462 120.300 -0.048 0.000 2.433 129 Y HA 0.695 5.245 4.550 0.000 0.000 0.337 129 Y C -1.599 174.228 175.900 -0.123 0.000 1.026 129 Y CA -0.931 57.152 58.100 -0.028 0.000 1.037 129 Y CB 1.795 40.333 38.460 0.130 0.000 1.245 129 Y HN 0.571 nan 8.280 nan 0.000 0.443 130 F N 5.109 124.806 119.950 -0.422 0.000 2.434 130 F HA 0.487 5.014 4.527 0.000 0.000 0.358 130 F C 0.999 176.693 175.800 -0.177 0.000 1.136 130 F CA 0.069 57.918 58.000 -0.250 0.000 1.157 130 F CB 0.459 39.323 39.000 -0.227 0.000 1.167 130 F HN 0.613 nan 8.300 nan 0.000 0.539 131 G N 2.601 111.521 108.800 0.199 0.000 2.532 131 G HA2 0.191 4.151 3.960 0.001 0.000 0.291 131 G HA3 0.191 4.151 3.960 0.001 0.000 0.291 131 G C 0.724 175.749 174.900 0.208 0.000 1.349 131 G CA -0.544 44.750 45.100 0.323 0.000 1.038 131 G HN 0.593 nan 8.290 nan 0.000 0.518 132 K N -1.313 119.210 120.400 0.205 0.000 2.116 132 K HA 0.195 4.515 4.320 0.001 0.000 0.203 132 K C 2.034 178.776 176.600 0.237 0.000 1.052 132 K CA 0.607 57.014 56.287 0.200 0.000 0.952 132 K CB -0.171 32.421 32.500 0.155 0.000 0.729 132 K HN 0.342 nan 8.250 nan 0.000 0.446 133 L N -0.325 121.004 121.223 0.176 0.000 2.585 133 L HA 0.306 4.647 4.340 0.001 0.000 0.226 133 L C 0.793 177.572 176.870 -0.151 0.000 1.113 133 L CA -0.064 54.909 54.840 0.222 0.000 0.876 133 L CB 0.868 43.127 42.059 0.334 0.000 1.072 133 L HN 0.356 nan 8.230 nan 0.000 0.468 134 G N -0.043 108.319 108.800 -0.731 0.000 2.333 134 G HA2 0.258 4.218 3.960 0.001 0.000 0.288 134 G HA3 0.258 4.218 3.960 0.001 0.000 0.288 134 G C -1.672 172.373 174.900 -1.425 0.000 1.286 134 G CA -0.804 43.271 45.100 -1.707 0.000 0.865 134 G HN -0.119 nan 8.290 nan 0.000 0.506 135 I N 0.709 120.392 120.570 -1.478 0.000 2.362 135 I HA 0.422 4.592 4.170 0.001 0.000 0.289 135 I C -0.693 174.885 176.117 -0.897 0.000 0.994 135 I CA -0.535 60.278 61.300 -0.812 0.000 1.158 135 I CB 1.450 39.255 38.000 -0.325 0.000 1.315 135 I HN 0.260 nan 8.210 nan 0.000 0.451 136 F N 5.588 125.308 119.950 -0.384 0.000 2.427 136 F HA 0.231 4.758 4.527 0.000 0.000 0.352 136 F C -0.128 175.856 175.800 0.307 0.000 1.100 136 F CA -0.009 57.895 58.000 -0.159 0.000 1.191 136 F CB 0.753 39.507 39.000 -0.410 0.000 1.128 136 F HN 0.455 nan 8.300 nan 0.000 0.533 137 W N 3.936 125.502 121.300 0.442 0.000 2.728 137 W HA 0.552 5.212 4.660 0.001 0.000 0.324 137 W C -0.793 175.820 176.519 0.156 0.000 1.012 137 W CA -1.573 55.915 57.345 0.239 0.000 1.279 137 W CB 1.744 31.266 29.460 0.104 0.000 1.289 137 W HN 0.583 nan 8.180 nan 0.000 0.418 138 G N 3.934 112.920 108.800 0.311 0.000 2.379 138 G HA2 0.600 4.561 3.960 0.001 0.000 0.327 138 G HA3 0.600 4.561 3.960 0.001 0.000 0.327 138 G C -1.340 173.376 174.900 -0.307 0.000 1.145 138 G CA -0.572 44.502 45.100 -0.044 0.000 0.905 138 G HN 0.154 nan 8.290 nan 0.000 0.466 139 K N 1.510 121.742 120.400 -0.280 0.000 2.323 139 K HA 0.460 4.780 4.320 0.001 0.000 0.259 139 K C -0.045 176.423 176.600 -0.221 0.000 0.947 139 K CA -0.740 55.420 56.287 -0.212 0.000 0.819 139 K CB 1.679 34.207 32.500 0.047 0.000 1.109 139 K HN 0.351 nan 8.250 nan 0.000 0.429 140 F N -0.307 119.660 119.950 0.028 0.000 2.293 140 F HA 0.075 4.602 4.527 0.001 0.000 0.297 140 F C 0.994 176.804 175.800 0.017 0.000 1.089 140 F CA 0.324 58.328 58.000 0.007 0.000 1.377 140 F CB 0.434 39.426 39.000 -0.013 0.000 1.051 140 F HN 0.368 nan 8.300 nan 0.000 0.511 141 S N -0.802 115.019 115.700 0.201 0.000 2.546 141 S HA 0.252 4.723 4.470 0.001 0.000 0.272 141 S C 0.620 175.285 174.600 0.108 0.000 1.140 141 S CA -0.705 57.573 58.200 0.130 0.000 0.920 141 S CB 1.169 64.442 63.200 0.122 0.000 1.083 141 S HN 0.017 nan 8.310 nan 0.000 0.476 142 E N 2.435 122.665 120.200 0.049 0.000 2.153 142 E HA -0.171 4.180 4.350 0.001 0.000 0.194 142 E C 1.523 178.158 176.600 0.058 0.000 0.988 142 E CA 1.183 57.598 56.400 0.025 0.000 0.811 142 E CB -0.076 29.607 29.700 -0.029 0.000 0.746 142 E HN 0.882 nan 8.360 nan 0.000 0.466 143 E N 0.747 120.977 120.200 0.049 0.000 2.110 143 E HA -0.136 4.214 4.350 0.001 0.000 0.193 143 E C 1.640 178.270 176.600 0.050 0.000 0.988 143 E CA 1.523 57.946 56.400 0.040 0.000 0.804 143 E CB 0.145 29.864 29.700 0.030 0.000 0.745 143 E HN 0.182 nan 8.360 nan 0.000 0.458 144 S N -1.091 114.653 115.700 0.074 0.000 2.540 144 S HA -0.020 4.450 4.470 0.001 0.000 0.218 144 S C 1.541 176.175 174.600 0.057 0.000 0.977 144 S CA -0.362 57.875 58.200 0.062 0.000 0.918 144 S CB -0.226 63.019 63.200 0.075 0.000 0.806 144 S HN 0.407 nan 8.310 nan 0.000 0.496 145 Y N 4.031 124.308 120.300 -0.038 0.000 2.165 145 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 145 Y C 2.486 178.310 175.900 -0.125 0.000 1.155 145 Y CA 1.803 59.862 58.100 -0.069 0.000 1.164 145 Y CB -0.619 37.781 38.460 -0.100 0.000 0.978 145 Y HN 0.490 nan 8.280 nan 0.000 0.513 146 S N -0.840 114.738 115.700 -0.203 0.000 2.515 146 S HA -0.089 4.381 4.470 0.001 0.000 0.231 146 S C 1.495 176.012 174.600 -0.139 0.000 0.987 146 S CA 0.885 58.874 58.200 -0.352 0.000 0.936 146 S CB -0.369 62.710 63.200 -0.201 0.000 0.766 146 S HN 0.532 nan 8.310 nan 0.000 0.528 147 K N 1.882 122.212 120.400 -0.116 0.000 2.374 147 K HA 0.094 4.414 4.320 0.001 0.000 0.196 147 K C 0.520 177.059 176.600 -0.101 0.000 1.023 147 K CA 0.363 56.605 56.287 -0.075 0.000 1.103 147 K CB 0.336 32.821 32.500 -0.024 0.000 0.848 147 K HN 0.631 nan 8.250 nan 0.000 0.528 148 T N -2.221 112.237 114.554 -0.160 0.000 2.899 148 T HA 0.276 4.627 4.350 0.001 0.000 0.295 148 T C 1.382 175.989 174.700 -0.154 0.000 1.033 148 T CA -0.307 61.733 62.100 -0.100 0.000 1.084 148 T CB 1.771 70.568 68.868 -0.117 0.000 0.979 148 T HN 0.048 nan 8.240 nan 0.000 0.532 149 A N 1.400 124.231 122.820 0.019 0.000 1.933 149 A HA -0.033 4.287 4.320 0.001 0.000 0.218 149 A C 1.976 179.567 177.584 0.010 0.000 1.175 149 A CA 1.407 53.464 52.037 0.034 0.000 0.628 149 A CB -1.442 17.858 19.000 0.500 0.000 0.814 149 A HN 0.996 nan 8.150 nan 0.000 0.444 150 Y N -0.099 120.134 120.300 -0.112 0.000 2.114 150 Y HA -0.335 4.215 4.550 0.001 0.000 0.282 150 Y C 2.451 178.117 175.900 -0.390 0.000 1.165 150 Y CA 2.665 60.432 58.100 -0.555 0.000 1.148 150 Y CB -0.522 37.416 38.460 -0.870 0.000 0.972 150 Y HN 0.605 nan 8.280 nan 0.000 0.504 151 H N -0.250 118.586 119.070 -0.390 0.000 2.333 151 H HA -0.028 4.529 4.556 0.001 0.000 0.302 151 H C 1.975 177.071 175.328 -0.387 0.000 1.075 151 H CA 2.157 57.948 56.048 -0.429 0.000 1.348 151 H CB -0.045 29.318 29.762 -0.665 0.000 1.393 151 H HN 0.274 nan 8.280 nan 0.000 0.509 152 K N -0.945 119.110 120.400 -0.574 0.000 2.228 152 K HA -0.051 4.270 4.320 0.001 0.000 0.202 152 K C 0.743 177.033 176.600 -0.516 0.000 1.051 152 K CA 1.055 56.932 56.287 -0.684 0.000 0.960 152 K CB 0.327 32.281 32.500 -0.909 0.000 0.743 152 K HN 0.375 nan 8.250 nan 0.000 0.458 153 Y N -0.514 119.666 120.300 -0.199 0.000 2.426 153 Y HA 0.216 4.766 4.550 0.001 0.000 0.249 153 Y C 1.526 177.295 175.900 -0.220 0.000 1.103 153 Y CA -0.645 57.363 58.100 -0.154 0.000 1.256 153 Y CB -0.138 38.304 38.460 -0.030 0.000 1.208 153 Y HN -0.128 nan 8.280 nan 0.000 0.519 154 L N -0.265 120.826 121.223 -0.219 0.000 2.083 154 L HA -0.205 4.135 4.340 0.001 0.000 0.209 154 L C 1.801 178.424 176.870 -0.412 0.000 1.083 154 L CA 1.408 56.077 54.840 -0.284 0.000 0.752 154 L CB -0.408 41.392 42.059 -0.432 0.000 0.899 154 L HN 0.251 nan 8.230 nan 0.000 0.433 155 L N -0.626 120.286 121.223 -0.518 0.000 2.456 155 L HA -0.167 4.174 4.340 0.001 0.000 0.224 155 L C 2.031 178.686 176.870 -0.358 0.000 1.148 155 L CA 0.873 55.341 54.840 -0.620 0.000 0.825 155 L CB -0.291 41.457 42.059 -0.518 0.000 0.937 155 L HN 0.207 nan 8.230 nan 0.000 0.450 156 K N -0.149 120.114 120.400 -0.228 0.000 2.426 156 K HA 0.068 4.389 4.320 0.001 0.000 0.193 156 K C 0.399 176.915 176.600 -0.139 0.000 1.028 156 K CA 0.016 56.221 56.287 -0.136 0.000 1.047 156 K CB 0.344 32.812 32.500 -0.054 0.000 0.821 156 K HN 0.190 nan 8.250 nan 0.000 0.513 157 V N -1.151 118.631 119.914 -0.220 0.000 2.644 157 V HA 0.234 4.355 4.120 0.001 0.000 0.295 157 V C -2.040 173.920 176.094 -0.223 0.000 1.053 157 V CA -1.800 60.333 62.300 -0.278 0.000 0.987 157 V CB 1.400 32.839 31.823 -0.640 0.000 1.006 157 V HN -0.111 nan 8.190 nan 0.000 0.472 158 P HA -0.022 nan 4.420 nan 0.000 0.222 158 P C 1.017 178.406 177.300 0.148 0.000 1.147 158 P CA 1.210 64.337 63.100 0.044 0.000 0.790 158 P CB -0.103 31.649 31.700 0.086 0.000 0.780 159 F N -3.978 116.087 119.950 0.190 0.000 2.797 159 F HA 0.210 4.738 4.527 0.001 0.000 0.302 159 F C 1.935 177.896 175.800 0.268 0.000 1.130 159 F CA -0.761 57.377 58.000 0.230 0.000 1.387 159 F CB -1.415 37.687 39.000 0.169 0.000 1.107 159 F HN -0.194 nan 8.300 nan 0.000 0.577 160 Y N 2.226 122.456 120.300 -0.117 0.000 2.165 160 Y HA -0.131 4.419 4.550 0.001 0.000 0.286 160 Y C 2.111 178.039 175.900 0.047 0.000 1.155 160 Y CA 1.817 59.874 58.100 -0.073 0.000 1.164 160 Y CB -0.267 38.089 38.460 -0.174 0.000 0.978 160 Y HN 0.029 nan 8.280 nan 0.000 0.513 161 R N -0.805 119.723 120.500 0.045 0.000 2.313 161 R HA -0.007 4.334 4.340 0.001 0.000 0.199 161 R C 0.221 176.262 176.300 -0.431 0.000 0.958 161 R CA 0.477 56.458 56.100 -0.198 0.000 1.047 161 R CB -0.123 30.071 30.300 -0.176 0.000 0.955 161 R HN 0.484 nan 8.270 nan 0.000 0.481 162 H N -0.122 119.004 119.070 0.094 0.000 2.567 162 H HA 0.211 4.768 4.556 0.001 0.000 0.267 162 H C 0.117 175.543 175.328 0.164 0.000 1.148 162 H CA -0.069 56.049 56.048 0.117 0.000 1.031 162 H CB 0.323 30.163 29.762 0.130 0.000 1.691 162 H HN 0.151 nan 8.280 nan 0.000 0.588 163 I N -1.900 118.782 120.570 0.187 0.000 2.934 163 I HA 0.555 4.726 4.170 0.001 0.000 0.306 163 I C -0.693 175.491 176.117 0.111 0.000 1.110 163 I CA -1.029 60.398 61.300 0.212 0.000 1.019 163 I CB 2.653 40.826 38.000 0.288 0.000 1.227 163 I HN -0.287 nan 8.210 nan 0.000 0.434 164 T N 4.809 119.488 114.554 0.209 0.000 2.833 164 T HA 0.577 4.927 4.350 0.001 0.000 0.297 164 T C -0.194 174.706 174.700 0.333 0.000 1.015 164 T CA -0.215 62.011 62.100 0.210 0.000 0.963 164 T CB 0.732 69.725 68.868 0.209 0.000 0.955 164 T HN 0.360 nan 8.240 nan 0.000 0.449 165 I N 4.030 124.739 120.570 0.232 0.000 2.353 165 I HA 0.506 4.676 4.170 0.001 0.000 0.293 165 I C 0.282 176.612 176.117 0.357 0.000 0.992 165 I CA -0.815 60.657 61.300 0.287 0.000 1.268 165 I CB 0.745 38.868 38.000 0.205 0.000 1.387 165 I HN 0.251 nan 8.210 nan 0.000 0.478 166 R N 4.005 124.787 120.500 0.470 0.000 2.725 166 R HA 0.345 4.686 4.340 0.001 0.000 0.277 166 R C -0.842 175.721 176.300 0.438 0.000 0.987 166 R CA -1.060 55.323 56.100 0.470 0.000 0.901 166 R CB 1.809 32.502 30.300 0.655 0.000 1.207 166 R HN 0.701 nan 8.270 nan 0.000 0.463 167 N N 0.235 119.137 118.700 0.337 0.000 2.354 167 N HA 0.087 4.827 4.740 0.001 0.000 0.246 167 N C 0.841 176.540 175.510 0.314 0.000 1.285 167 N CA 0.141 53.349 53.050 0.264 0.000 0.925 167 N CB 0.395 38.975 38.487 0.154 0.000 1.174 167 N HN 0.536 nan 8.380 nan 0.000 0.478 168 A N 0.236 123.139 122.820 0.139 0.000 1.972 168 A HA -0.160 4.161 4.320 0.001 0.000 0.219 168 A C 1.911 179.614 177.584 0.198 0.000 1.169 168 A CA 1.089 53.161 52.037 0.058 0.000 0.635 168 A CB -0.557 18.107 19.000 -0.561 0.000 0.810 168 A HN 0.661 nan 8.150 nan 0.000 0.446 169 K N -0.587 119.893 120.400 0.133 0.000 2.057 169 K HA -0.093 4.228 4.320 0.001 0.000 0.207 169 K C 1.996 178.729 176.600 0.222 0.000 1.049 169 K CA 1.816 58.190 56.287 0.145 0.000 0.931 169 K CB -0.752 31.812 32.500 0.107 0.000 0.714 169 K HN 0.516 nan 8.250 nan 0.000 0.440 170 T N 1.188 115.920 114.554 0.297 0.000 2.857 170 T HA -0.079 4.271 4.350 0.001 0.000 0.266 170 T C 1.546 176.475 174.700 0.382 0.000 1.048 170 T CA 0.640 62.947 62.100 0.345 0.000 1.139 170 T CB -0.334 68.772 68.868 0.397 0.000 0.874 170 T HN 0.184 nan 8.240 nan 0.000 0.455 171 F N 2.621 122.787 119.950 0.360 0.000 2.091 171 F HA -0.229 4.299 4.527 0.001 0.000 0.299 171 F C 2.081 178.097 175.800 0.361 0.000 1.103 171 F CA 1.963 60.236 58.000 0.455 0.000 1.228 171 F CB -0.380 38.920 39.000 0.501 0.000 0.984 171 F HN 0.129 nan 8.300 nan 0.000 0.477 172 D N 0.066 120.746 120.400 0.466 0.000 2.123 172 D HA -0.256 4.384 4.640 0.001 0.000 0.196 172 D C 2.137 178.431 176.300 -0.010 0.000 0.992 172 D CA 1.618 55.772 54.000 0.256 0.000 0.833 172 D CB -0.221 40.717 40.800 0.229 0.000 0.954 172 D HN 0.165 nan 8.370 nan 0.000 0.455 173 K N 0.274 120.625 120.400 -0.081 0.000 2.097 173 K HA -0.018 4.302 4.320 0.001 0.000 0.205 173 K C 2.083 178.429 176.600 -0.423 0.000 1.050 173 K CA 1.000 57.089 56.287 -0.329 0.000 0.938 173 K CB -0.585 31.564 32.500 -0.584 0.000 0.718 173 K HN 0.294 nan 8.250 nan 0.000 0.442 174 I N 0.261 120.654 120.570 -0.294 0.000 2.151 174 I HA -0.266 3.905 4.170 0.001 0.000 0.243 174 I C 2.269 177.971 176.117 -0.691 0.000 1.080 174 I CA 1.686 62.799 61.300 -0.312 0.000 1.339 174 I CB -0.689 37.185 38.000 -0.210 0.000 1.039 174 I HN 0.426 nan 8.210 nan 0.000 0.409 175 G N -0.261 107.965 108.800 -0.957 0.000 2.440 175 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 175 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 175 G C 0.962 175.613 174.900 -0.414 0.000 1.154 175 G CA 0.228 44.819 45.100 -0.848 0.000 0.767 175 G HN 0.370 nan 8.290 nan 0.000 0.552 179 K N 1.008 121.281 120.400 -0.213 0.000 2.361 179 K HA 0.092 4.412 4.320 0.001 0.000 0.196 179 K C 0.674 177.195 176.600 -0.132 0.000 1.039 179 K CA 0.162 56.364 56.287 -0.142 0.000 1.001 179 K CB 0.362 32.792 32.500 -0.117 0.000 0.795 179 K HN 0.130 nan 8.250 nan 0.000 0.495 180 K N 0.000 120.298 120.400 -0.170 0.000 2.780 180 K HA 0.000 4.320 4.320 0.001 0.000 0.191 180 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 180 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543