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 1xm3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SXLTIGGKSF QSRLLLGTGK YPSFDIQKEA VAVSESDILT FAVRRXNIFE DATA SEQUENCE ASQPNFLEQL DLSKYTLLPN TAGASTAEEA VRIARLAKAS GLCDXIKVEV DATA SEQUENCE IGCSRSLLPD PVETLKASEQ LLEEGFIVLP YTSDDVVLAR KLEELGVHAI DATA SEQUENCE XPGASPIGSG QGILNPLNLS FIIEQAKVPV IVDAGIGSPK DAAYAXELGA DATA SEQUENCE DGVLLNTAVS GADDPVKXAR AXKLAVEAGR LSYEAGRIPL KQYGTASSPG DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.228 63.200 0.048 0.000 0.593 5 T N 6.425 121.094 114.554 0.192 0.000 2.881 5 T HA 0.752 5.102 4.350 0.000 0.000 0.291 5 T C -0.608 174.216 174.700 0.206 0.000 0.990 5 T CA -0.142 62.055 62.100 0.161 0.000 0.976 5 T CB 1.052 69.964 68.868 0.072 0.000 0.970 5 T HN 0.456 nan 8.240 nan 0.000 0.438 6 I N 1.794 122.540 120.570 0.294 0.000 2.466 6 I HA 0.520 4.690 4.170 0.000 0.000 0.289 6 I C 1.021 177.265 176.117 0.211 0.000 1.026 6 I CA -0.704 60.759 61.300 0.272 0.000 1.078 6 I CB 1.802 39.987 38.000 0.308 0.000 1.249 6 I HN 0.881 nan 8.210 nan 0.000 0.429 7 G N 4.114 113.035 108.800 0.202 0.000 2.283 7 G HA2 -0.125 3.835 3.960 0.000 0.000 0.280 7 G HA3 -0.125 3.835 3.960 0.000 0.000 0.280 7 G C 0.996 175.944 174.900 0.081 0.000 1.029 7 G CA 0.661 45.842 45.100 0.135 0.000 0.840 7 G HN 1.617 nan 8.290 nan 0.000 0.505 8 G N -1.325 107.522 108.800 0.079 0.000 2.176 8 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 8 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 8 G C 0.290 175.171 174.900 -0.032 0.000 0.979 8 G CA 1.332 46.448 45.100 0.027 0.000 0.641 8 G HN 1.366 nan 8.290 nan 0.000 0.530 9 K N 0.915 121.278 120.400 -0.061 0.000 2.182 9 K HA 0.650 4.970 4.320 0.000 0.000 0.262 9 K C -0.096 176.224 176.600 -0.466 0.000 0.957 9 K CA -0.342 55.794 56.287 -0.250 0.000 0.842 9 K CB 0.994 33.339 32.500 -0.259 0.000 1.099 9 K HN 0.093 nan 8.250 nan 0.000 0.438 10 S N 2.689 118.072 115.700 -0.528 0.000 2.617 10 S HA 0.575 5.045 4.470 0.000 0.000 0.283 10 S C -1.103 173.037 174.600 -0.768 0.000 1.189 10 S CA -0.567 57.363 58.200 -0.450 0.000 1.036 10 S CB 0.445 63.536 63.200 -0.182 0.000 1.014 10 S HN 0.414 nan 8.310 nan 0.000 0.522 11 F N 1.114 121.085 119.950 0.035 0.000 2.547 11 F HA 0.392 4.919 4.527 0.000 0.000 0.316 11 F C 1.257 177.080 175.800 0.038 0.000 1.121 11 F CA -0.785 57.239 58.000 0.040 0.000 0.911 11 F CB 1.571 40.600 39.000 0.048 0.000 1.179 11 F HN 0.403 nan 8.300 nan 0.000 0.443 12 Q N 0.497 120.410 119.800 0.188 0.000 2.119 12 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 12 Q C 0.801 176.880 176.000 0.132 0.000 0.972 12 Q CA 0.836 56.714 55.803 0.124 0.000 0.847 12 Q CB 0.037 28.829 28.738 0.090 0.000 0.903 12 Q HN 0.517 nan 8.270 nan 0.000 0.433 13 S N 0.024 115.820 115.700 0.160 0.000 2.480 13 S HA 0.274 4.744 4.470 0.000 0.000 0.286 13 S C 0.506 175.166 174.600 0.100 0.000 1.180 13 S CA -0.506 57.764 58.200 0.117 0.000 1.075 13 S CB 0.804 64.069 63.200 0.108 0.000 0.996 13 S HN 0.123 nan 8.310 nan 0.000 0.487 14 R N 2.295 122.836 120.500 0.068 0.000 2.334 14 R HA 0.231 4.571 4.340 0.000 0.000 0.220 14 R C -0.385 175.921 176.300 0.010 0.000 0.917 14 R CA -0.138 55.987 56.100 0.041 0.000 1.073 14 R CB 0.035 30.359 30.300 0.040 0.000 1.056 14 R HN 0.435 nan 8.270 nan 0.000 0.506 15 L N 1.631 122.863 121.223 0.015 0.000 2.265 15 L HA 0.348 4.688 4.340 0.000 0.000 0.289 15 L C -1.175 175.686 176.870 -0.014 0.000 1.033 15 L CA -0.693 54.149 54.840 0.004 0.000 0.814 15 L CB 0.942 43.013 42.059 0.020 0.000 1.203 15 L HN -0.129 nan 8.230 nan 0.000 0.423 16 L N 6.062 127.263 121.223 -0.035 0.000 2.264 16 L HA 0.470 4.810 4.340 0.000 0.000 0.289 16 L C -0.481 176.372 176.870 -0.028 0.000 1.044 16 L CA -0.061 54.747 54.840 -0.053 0.000 0.807 16 L CB 1.392 43.401 42.059 -0.082 0.000 1.192 16 L HN 0.539 nan 8.230 nan 0.000 0.425 17 L N 2.713 123.927 121.223 -0.016 0.000 2.307 17 L HA 0.784 5.124 4.340 0.000 0.000 0.284 17 L C 0.475 177.361 176.870 0.026 0.000 1.023 17 L CA 0.042 54.887 54.840 0.008 0.000 0.810 17 L CB 1.572 43.641 42.059 0.017 0.000 1.231 17 L HN 0.614 nan 8.230 nan 0.000 0.423 18 G N 2.064 110.880 108.800 0.027 0.000 2.444 18 G HA2 0.541 4.501 3.960 0.000 0.000 0.268 18 G HA3 0.541 4.501 3.960 0.000 0.000 0.268 18 G C -0.596 174.367 174.900 0.106 0.000 1.203 18 G CA 0.163 45.281 45.100 0.030 0.000 0.835 18 G HN 0.734 nan 8.290 nan 0.000 0.543 19 T N -1.919 112.703 114.554 0.115 0.000 2.906 19 T HA 0.711 5.061 4.350 0.000 0.000 0.295 19 T C 0.706 175.347 174.700 -0.100 0.000 1.075 19 T CA 0.182 62.367 62.100 0.141 0.000 1.005 19 T CB 2.009 70.947 68.868 0.117 0.000 1.136 19 T HN 2.023 nan 8.240 nan 0.000 0.498 20 G N 1.093 109.755 108.800 -0.231 0.000 2.284 20 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 20 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 20 G C 0.343 174.765 174.900 -0.797 0.000 0.998 20 G CA -0.047 44.397 45.100 -1.093 0.000 0.651 20 G HN 0.796 nan 8.290 nan 0.000 0.489 21 K N 0.192 120.340 120.400 -0.421 0.000 2.537 21 K HA 0.381 4.701 4.320 0.000 0.000 0.206 21 K C -0.294 176.127 176.600 -0.300 0.000 1.041 21 K CA -0.455 55.628 56.287 -0.339 0.000 1.090 21 K CB 0.585 32.889 32.500 -0.328 0.000 0.833 21 K HN 0.360 nan 8.250 nan 0.000 0.493 22 Y N 1.746 121.930 120.300 -0.193 0.000 2.314 22 Y HA 0.043 4.593 4.550 0.000 0.000 0.334 22 Y C -0.813 174.985 175.900 -0.171 0.000 1.266 22 Y CA -1.721 56.288 58.100 -0.150 0.000 1.391 22 Y CB 0.333 38.721 38.460 -0.120 0.000 1.306 22 Y HN 0.034 nan 8.280 nan 0.000 0.558 23 P HA -0.067 nan 4.420 nan 0.000 0.222 23 P C -0.478 176.756 177.300 -0.109 0.000 1.147 23 P CA 1.086 64.157 63.100 -0.048 0.000 0.790 23 P CB 0.404 32.092 31.700 -0.020 0.000 0.780 24 S N -2.763 112.866 115.700 -0.118 0.000 2.567 24 S HA 0.331 4.801 4.470 0.000 0.000 0.270 24 S C 0.195 174.673 174.600 -0.203 0.000 1.152 24 S CA -0.733 57.328 58.200 -0.232 0.000 0.835 24 S CB -0.060 63.078 63.200 -0.102 0.000 1.115 24 S HN -0.229 nan 8.310 nan 0.000 0.459 25 F N 1.305 121.262 119.950 0.012 0.000 2.293 25 F HA 0.097 4.624 4.527 0.000 0.000 0.300 25 F C 1.873 177.641 175.800 -0.053 0.000 1.086 25 F CA 0.979 58.969 58.000 -0.017 0.000 1.375 25 F CB -0.767 38.234 39.000 0.002 0.000 1.045 25 F HN 0.593 nan 8.300 nan 0.000 0.516 26 D N 0.343 120.811 120.400 0.113 0.000 2.097 26 D HA -0.118 4.522 4.640 0.000 0.000 0.197 26 D C 2.439 178.729 176.300 -0.018 0.000 0.984 26 D CA 1.174 55.201 54.000 0.046 0.000 0.826 26 D CB -0.323 40.500 40.800 0.037 0.000 0.973 26 D HN 0.171 nan 8.370 nan 0.000 0.460 27 I N 0.524 121.072 120.570 -0.037 0.000 2.226 27 I HA -0.276 3.894 4.170 0.000 0.000 0.245 27 I C 2.485 178.464 176.117 -0.230 0.000 1.100 27 I CA 1.019 62.276 61.300 -0.071 0.000 1.374 27 I CB -0.250 37.746 38.000 -0.007 0.000 1.057 27 I HN 0.076 nan 8.210 nan 0.000 0.413 28 Q N 1.386 120.984 119.800 -0.335 0.000 2.050 28 Q HA -0.301 4.039 4.340 0.000 0.000 0.202 28 Q C 2.186 177.927 176.000 -0.431 0.000 0.980 28 Q CA 1.973 57.334 55.803 -0.737 0.000 0.840 28 Q CB 0.008 28.493 28.738 -0.422 0.000 0.898 28 Q HN 0.184 nan 8.270 nan 0.000 0.424 29 K N 0.739 121.028 120.400 -0.186 0.000 2.063 29 K HA -0.227 4.093 4.320 0.000 0.000 0.208 29 K C 1.817 178.358 176.600 -0.099 0.000 1.048 29 K CA 1.943 58.167 56.287 -0.105 0.000 0.928 29 K CB -0.252 32.231 32.500 -0.028 0.000 0.713 29 K HN 0.158 nan 8.250 nan 0.000 0.442 30 E N -0.104 120.038 120.200 -0.096 0.000 2.106 30 E HA -0.028 4.322 4.350 0.000 0.000 0.192 30 E C 1.681 178.232 176.600 -0.080 0.000 0.984 30 E CA 1.431 57.794 56.400 -0.062 0.000 0.806 30 E CB -0.429 29.245 29.700 -0.043 0.000 0.750 30 E HN 0.357 nan 8.360 nan 0.000 0.458 31 A N 0.018 122.742 122.820 -0.159 0.000 1.877 31 A HA -0.142 4.178 4.320 0.000 0.000 0.216 31 A C 2.494 180.012 177.584 -0.110 0.000 1.186 31 A CA 1.684 53.638 52.037 -0.139 0.000 0.620 31 A CB -0.855 17.983 19.000 -0.270 0.000 0.822 31 A HN 0.187 nan 8.150 nan 0.000 0.443 32 V N -0.025 119.784 119.914 -0.175 0.000 2.332 32 V HA -0.279 3.841 4.120 0.000 0.000 0.248 32 V C 3.053 179.129 176.094 -0.029 0.000 1.055 32 V CA 2.046 64.266 62.300 -0.132 0.000 1.038 32 V CB -1.361 30.328 31.823 -0.224 0.000 0.651 32 V HN 0.635 nan 8.190 nan 0.000 0.450 33 A N 0.728 123.547 122.820 -0.002 0.000 1.858 33 A HA -0.175 4.145 4.320 0.000 0.000 0.216 33 A C 2.372 179.983 177.584 0.044 0.000 1.190 33 A CA 2.429 54.498 52.037 0.053 0.000 0.617 33 A CB -0.923 18.101 19.000 0.040 0.000 0.827 33 A HN 0.710 nan 8.150 nan 0.000 0.443 34 V N -0.917 119.009 119.914 0.021 0.000 2.759 34 V HA -0.142 3.978 4.120 0.000 0.000 0.256 34 V C 2.275 178.388 176.094 0.032 0.000 1.080 34 V CA 2.328 64.643 62.300 0.025 0.000 1.101 34 V CB -1.265 30.567 31.823 0.016 0.000 0.698 34 V HN 0.723 nan 8.190 nan 0.000 0.477 35 S N -0.131 115.588 115.700 0.031 0.000 2.461 35 S HA -0.075 4.395 4.470 0.000 0.000 0.228 35 S C 1.187 175.820 174.600 0.054 0.000 1.005 35 S CA 0.841 59.063 58.200 0.038 0.000 0.942 35 S CB -0.572 62.646 63.200 0.030 0.000 0.776 35 S HN 0.757 nan 8.310 nan 0.000 0.514 36 E N 0.528 120.772 120.200 0.073 0.000 3.170 36 E HA -0.184 4.166 4.350 0.000 0.000 0.284 36 E C -0.061 176.612 176.600 0.123 0.000 0.967 36 E CA 0.649 57.109 56.400 0.099 0.000 0.919 36 E CB -2.073 27.672 29.700 0.075 0.000 1.469 36 E HN 0.599 nan 8.360 nan 0.000 0.444 37 S N -0.043 115.722 115.700 0.109 0.000 2.562 37 S HA 0.018 4.488 4.470 0.000 0.000 0.281 37 S C 0.780 175.507 174.600 0.213 0.000 1.333 37 S CA -0.033 58.230 58.200 0.105 0.000 1.052 37 S CB 0.719 63.941 63.200 0.037 0.000 0.884 37 S HN 0.161 nan 8.310 nan 0.000 0.506 38 D N 2.604 123.126 120.400 0.204 0.000 2.388 38 D HA 0.233 4.873 4.640 0.000 0.000 0.208 38 D C -0.001 176.461 176.300 0.270 0.000 1.035 38 D CA 0.538 54.728 54.000 0.317 0.000 0.875 38 D CB 0.325 41.330 40.800 0.343 0.000 0.984 38 D HN 0.493 nan 8.370 nan 0.000 0.508 39 I N 2.027 122.634 120.570 0.061 0.000 2.362 39 I HA 0.244 4.414 4.170 0.000 0.000 0.289 39 I C -0.498 175.618 176.117 -0.002 0.000 0.994 39 I CA -0.475 60.807 61.300 -0.030 0.000 1.158 39 I CB 1.996 39.832 38.000 -0.274 0.000 1.315 39 I HN -0.367 nan 8.210 nan 0.000 0.451 40 L N 5.482 126.739 121.223 0.056 0.000 2.307 40 L HA 0.553 4.893 4.340 0.000 0.000 0.284 40 L C 0.085 177.064 176.870 0.181 0.000 1.023 40 L CA -0.345 54.540 54.840 0.075 0.000 0.810 40 L CB 1.956 44.028 42.059 0.021 0.000 1.231 40 L HN 0.511 nan 8.230 nan 0.000 0.423 41 T N 2.869 117.501 114.554 0.131 0.000 2.912 41 T HA 0.836 5.186 4.350 0.000 0.000 0.288 41 T C -1.046 173.743 174.700 0.149 0.000 1.030 41 T CA -0.312 61.778 62.100 -0.016 0.000 1.020 41 T CB 0.922 69.731 68.868 -0.098 0.000 1.056 41 T HN 0.384 nan 8.240 nan 0.000 0.480 42 F N 0.356 120.318 119.950 0.020 0.000 2.703 42 F HA 0.726 5.253 4.527 0.000 0.000 0.308 42 F C -0.652 175.188 175.800 0.067 0.000 1.126 42 F CA -1.709 56.325 58.000 0.056 0.000 0.959 42 F CB 0.695 39.791 39.000 0.160 0.000 1.297 42 F HN 0.608 nan 8.300 nan 0.000 0.441 43 A N 1.912 124.872 122.820 0.235 0.000 2.539 43 A HA 0.541 4.861 4.320 0.000 0.000 0.306 43 A C 1.014 178.713 177.584 0.192 0.000 1.392 43 A CA -0.013 52.091 52.037 0.112 0.000 1.060 43 A CB -0.395 18.652 19.000 0.078 0.000 1.134 43 A HN 1.478 nan 8.150 nan 0.000 0.542 44 V N 1.744 121.710 119.914 0.088 0.000 2.392 44 V HA -0.214 3.906 4.120 0.000 0.000 0.249 44 V C 2.279 178.035 176.094 -0.562 0.000 1.059 44 V CA 1.843 64.172 62.300 0.048 0.000 1.051 44 V CB -0.932 31.003 31.823 0.187 0.000 0.658 44 V HN 0.858 nan 8.190 nan 0.000 0.455 45 R N 0.245 120.216 120.500 -0.880 0.000 2.159 45 R HA -0.065 4.275 4.340 0.000 0.000 0.237 45 R C 1.246 177.152 176.300 -0.656 0.000 1.131 45 R CA 1.010 56.276 56.100 -1.389 0.000 0.982 45 R CB -0.123 29.779 30.300 -0.662 0.000 0.868 45 R HN 0.477 nan 8.270 nan 0.000 0.453 49 I N -1.487 119.127 120.570 0.073 0.000 2.423 49 I HA 0.032 4.202 4.170 0.000 0.000 0.254 49 I C 1.331 177.499 176.117 0.086 0.000 1.151 49 I CA 1.250 62.602 61.300 0.087 0.000 1.421 49 I CB -0.537 37.536 38.000 0.123 0.000 1.079 49 I HN -0.126 nan 8.210 nan 0.000 0.431 50 F N 1.854 121.788 119.950 -0.025 0.000 2.619 50 F HA 0.223 4.750 4.527 0.000 0.000 0.293 50 F C 0.737 176.529 175.800 -0.014 0.000 1.119 50 F CA 0.083 58.077 58.000 -0.011 0.000 1.445 50 F CB 0.258 39.255 39.000 -0.005 0.000 1.119 50 F HN 0.321 nan 8.300 nan 0.000 0.573 51 E N -1.453 118.837 120.200 0.150 0.000 2.537 51 E HA 0.455 4.805 4.350 0.000 0.000 0.301 51 E C -0.911 175.713 176.600 0.039 0.000 0.990 51 E CA -0.472 55.972 56.400 0.074 0.000 0.828 51 E CB 0.810 30.558 29.700 0.079 0.000 1.243 51 E HN -0.108 nan 8.360 nan 0.000 0.414 52 A N 1.991 124.824 122.820 0.021 0.000 2.346 52 A HA 0.102 4.422 4.320 0.000 0.000 0.242 52 A C 1.270 178.861 177.584 0.011 0.000 1.323 52 A CA 0.519 52.561 52.037 0.009 0.000 0.940 52 A CB -0.643 18.360 19.000 0.004 0.000 0.943 52 A HN 0.627 nan 8.150 nan 0.000 0.501 53 S N -1.568 114.142 115.700 0.016 0.000 2.540 53 S HA 0.252 4.722 4.470 0.000 0.000 0.218 53 S C 0.309 174.920 174.600 0.020 0.000 0.977 53 S CA -0.371 57.840 58.200 0.019 0.000 0.918 53 S CB 0.018 63.231 63.200 0.022 0.000 0.806 53 S HN 0.586 nan 8.310 nan 0.000 0.496 54 Q N 1.249 121.055 119.800 0.010 0.000 2.331 54 Q HA 0.522 4.862 4.340 0.000 0.000 0.272 54 Q C -3.060 172.933 176.000 -0.012 0.000 1.062 54 Q CA -2.179 53.629 55.803 0.008 0.000 0.806 54 Q CB 1.857 30.590 28.738 -0.008 0.000 1.312 54 Q HN 0.127 nan 8.270 nan 0.000 0.431 55 P HA -0.025 nan 4.420 nan 0.000 0.270 55 P C -1.073 176.195 177.300 -0.053 0.000 1.223 55 P CA -0.233 62.907 63.100 0.067 0.000 0.785 55 P CB 0.461 32.298 31.700 0.228 0.000 0.923 56 N N 0.471 119.124 118.700 -0.078 0.000 2.473 56 N HA 0.358 5.098 4.740 0.000 0.000 0.291 56 N C -0.622 174.857 175.510 -0.053 0.000 1.083 56 N CA -0.469 52.440 53.050 -0.234 0.000 0.951 56 N CB 0.259 38.636 38.487 -0.182 0.000 1.164 56 N HN 0.039 nan 8.380 nan 0.000 0.480 57 F N 0.615 120.584 119.950 0.032 0.000 2.181 57 F HA 0.386 4.913 4.527 0.000 0.000 0.285 57 F C 1.562 177.293 175.800 -0.114 0.000 1.134 57 F CA -1.304 56.731 58.000 0.058 0.000 1.139 57 F CB -0.581 38.443 39.000 0.039 0.000 1.614 57 F HN 0.420 nan 8.300 nan 0.000 0.519 58 L N -1.868 119.413 121.223 0.097 0.000 4.367 58 L HA -0.265 4.075 4.340 0.000 0.000 0.424 58 L C 0.103 176.903 176.870 -0.117 0.000 1.152 58 L CA 0.429 55.214 54.840 -0.093 0.000 0.974 58 L CB -1.948 39.956 42.059 -0.258 0.000 2.012 58 L HN 0.583 nan 8.230 nan 0.000 0.922 59 E N 1.234 121.329 120.200 -0.175 0.000 2.383 59 E HA 0.172 4.522 4.350 0.000 0.000 0.264 59 E C 0.925 177.395 176.600 -0.215 0.000 1.050 59 E CA 0.482 56.663 56.400 -0.365 0.000 0.896 59 E CB 0.479 29.562 29.700 -1.028 0.000 0.982 59 E HN 0.198 nan 8.360 nan 0.000 0.424 60 Q N 0.403 120.100 119.800 -0.172 0.000 2.406 60 Q HA -0.236 4.104 4.340 0.000 0.000 0.236 60 Q C -0.555 175.428 176.000 -0.028 0.000 0.799 60 Q CA 0.719 56.475 55.803 -0.078 0.000 1.286 60 Q CB -1.753 26.959 28.738 -0.043 0.000 1.615 60 Q HN 0.491 nan 8.270 nan 0.000 0.621 61 L N 0.688 121.894 121.223 -0.028 0.000 2.317 61 L HA 0.374 4.714 4.340 0.000 0.000 0.281 61 L C 0.433 177.348 176.870 0.074 0.000 1.024 61 L CA -0.716 54.144 54.840 0.034 0.000 0.810 61 L CB 1.128 43.182 42.059 -0.008 0.000 1.240 61 L HN -0.068 nan 8.230 nan 0.000 0.427 62 D N 3.167 123.657 120.400 0.150 0.000 2.517 62 D HA 0.088 4.728 4.640 0.000 0.000 0.220 62 D C 0.975 177.372 176.300 0.163 0.000 1.158 62 D CA -0.320 53.742 54.000 0.104 0.000 0.992 62 D CB 0.908 41.738 40.800 0.050 0.000 1.058 62 D HN 0.340 nan 8.370 nan 0.000 0.516 63 L N 2.418 123.724 121.223 0.139 0.000 2.270 63 L HA -0.187 4.153 4.340 0.000 0.000 0.217 63 L C 2.430 179.379 176.870 0.131 0.000 1.107 63 L CA 1.145 56.086 54.840 0.169 0.000 0.772 63 L CB -0.830 41.280 42.059 0.085 0.000 0.902 63 L HN 0.283 nan 8.230 nan 0.000 0.439 64 S N -1.056 114.674 115.700 0.050 0.000 2.515 64 S HA -0.074 4.396 4.470 0.000 0.000 0.231 64 S C 1.696 176.256 174.600 -0.067 0.000 0.987 64 S CA 0.619 58.822 58.200 0.004 0.000 0.936 64 S CB -0.128 63.065 63.200 -0.012 0.000 0.766 64 S HN 0.302 nan 8.310 nan 0.000 0.528 65 K N 0.689 120.973 120.400 -0.194 0.000 2.387 65 K HA 0.245 4.565 4.320 0.000 0.000 0.198 65 K C -0.879 175.290 176.600 -0.719 0.000 1.022 65 K CA 0.120 56.118 56.287 -0.481 0.000 1.128 65 K CB 0.051 32.141 32.500 -0.684 0.000 0.853 65 K HN 0.446 nan 8.250 nan 0.000 0.523 66 Y N -0.869 119.476 120.300 0.074 0.000 2.615 66 Y HA 0.283 4.833 4.550 0.000 0.000 0.341 66 Y C 0.160 176.139 175.900 0.131 0.000 1.089 66 Y CA -1.064 57.098 58.100 0.104 0.000 1.049 66 Y CB 1.381 39.895 38.460 0.089 0.000 1.296 66 Y HN -0.342 nan 8.280 nan 0.000 0.470 67 T N 3.914 118.674 114.554 0.343 0.000 2.767 67 T HA 0.458 4.808 4.350 0.000 0.000 0.284 67 T C -0.805 174.033 174.700 0.231 0.000 0.973 67 T CA -0.610 61.657 62.100 0.277 0.000 0.996 67 T CB 0.252 69.336 68.868 0.359 0.000 0.927 67 T HN 0.171 nan 8.240 nan 0.000 0.456 68 L N 4.238 125.601 121.223 0.233 0.000 2.276 68 L HA 0.447 4.787 4.340 0.000 0.000 0.286 68 L C -0.036 176.910 176.870 0.127 0.000 1.061 68 L CA -0.602 54.412 54.840 0.290 0.000 0.807 68 L CB 0.678 42.989 42.059 0.420 0.000 1.177 68 L HN 0.504 nan 8.230 nan 0.000 0.429 69 L N 7.338 128.553 121.223 -0.012 0.000 2.506 69 L HA 0.508 4.848 4.340 0.000 0.000 0.247 69 L C -2.253 174.325 176.870 -0.486 0.000 1.141 69 L CA -1.629 53.113 54.840 -0.164 0.000 0.973 69 L CB 0.867 42.853 42.059 -0.122 0.000 1.319 69 L HN 0.309 nan 8.230 nan 0.000 0.455 70 P HA 0.192 nan 4.420 nan 0.000 0.271 70 P C -1.093 175.968 177.300 -0.399 0.000 1.218 70 P CA -0.088 62.475 63.100 -0.895 0.000 0.780 70 P CB 0.979 32.407 31.700 -0.454 0.000 0.901 71 N N -0.569 117.932 118.700 -0.332 0.000 2.402 71 N HA 0.366 5.106 4.740 0.000 0.000 0.294 71 N C 0.122 175.557 175.510 -0.126 0.000 1.203 71 N CA -0.729 52.211 53.050 -0.183 0.000 0.838 71 N CB 0.248 38.632 38.487 -0.171 0.000 1.306 71 N HN 0.281 nan 8.380 nan 0.000 0.510 72 T N -3.312 111.188 114.554 -0.090 0.000 3.264 72 T HA 0.498 4.848 4.350 0.000 0.000 0.257 72 T C 0.461 175.122 174.700 -0.065 0.000 0.976 72 T CA -0.673 61.388 62.100 -0.065 0.000 0.908 72 T CB -1.048 67.793 68.868 -0.045 0.000 1.082 72 T HN 0.767 nan 8.240 nan 0.000 0.567 73 A N 0.275 123.044 122.820 -0.085 0.000 2.567 73 A HA 0.527 4.847 4.320 0.000 0.000 0.240 73 A C 1.655 179.199 177.584 -0.067 0.000 1.053 73 A CA 0.450 52.440 52.037 -0.078 0.000 0.755 73 A CB -0.893 18.053 19.000 -0.090 0.000 0.978 73 A HN 1.546 nan 8.150 nan 0.000 0.507 74 G N 0.811 109.584 108.800 -0.045 0.000 2.307 74 G HA2 0.201 4.161 3.960 0.000 0.000 0.210 74 G HA3 0.201 4.161 3.960 0.000 0.000 0.210 74 G C 0.627 175.518 174.900 -0.015 0.000 1.005 74 G CA 0.257 45.337 45.100 -0.033 0.000 0.634 74 G HN 2.215 nan 8.290 nan 0.000 0.496 75 A N 0.570 123.382 122.820 -0.013 0.000 2.440 75 A HA 0.715 5.035 4.320 0.000 0.000 0.251 75 A C 1.270 178.857 177.584 0.004 0.000 1.089 75 A CA 1.364 53.401 52.037 0.001 0.000 0.779 75 A CB 0.697 19.696 19.000 -0.001 0.000 1.022 75 A HN 0.856 nan 8.150 nan 0.000 0.492 76 S N -0.212 115.493 115.700 0.007 0.000 2.506 76 S HA 0.132 4.602 4.470 0.000 0.000 0.219 76 S C 0.846 175.450 174.600 0.007 0.000 1.031 76 S CA 0.735 58.939 58.200 0.008 0.000 0.911 76 S CB 0.169 63.374 63.200 0.008 0.000 0.812 76 S HN 1.085 nan 8.310 nan 0.000 0.497 77 T N -1.734 112.823 114.554 0.006 0.000 2.901 77 T HA 0.786 5.136 4.350 0.000 0.000 0.293 77 T C 1.068 175.768 174.700 -0.001 0.000 1.084 77 T CA -0.205 61.896 62.100 0.003 0.000 1.008 77 T CB 1.565 70.436 68.868 0.004 0.000 1.170 77 T HN -0.084 nan 8.240 nan 0.000 0.509 78 A N 0.704 123.521 122.820 -0.005 0.000 1.908 78 A HA -0.064 4.256 4.320 0.000 0.000 0.218 78 A C 2.021 179.597 177.584 -0.012 0.000 1.181 78 A CA 2.039 54.069 52.037 -0.012 0.000 0.627 78 A CB -1.206 17.786 19.000 -0.013 0.000 0.818 78 A HN 0.944 nan 8.150 nan 0.000 0.445 79 E N 0.139 120.337 120.200 -0.004 0.000 2.118 79 E HA -0.185 4.165 4.350 0.000 0.000 0.195 79 E C 1.942 178.547 176.600 0.007 0.000 0.992 79 E CA 1.607 58.007 56.400 0.001 0.000 0.804 79 E CB -0.222 29.482 29.700 0.006 0.000 0.741 79 E HN 0.772 nan 8.360 nan 0.000 0.458 80 E N 0.123 120.330 120.200 0.012 0.000 2.106 80 E HA -0.124 4.226 4.350 0.000 0.000 0.192 80 E C 2.075 178.689 176.600 0.023 0.000 0.984 80 E CA 0.797 57.212 56.400 0.025 0.000 0.806 80 E CB -0.127 29.588 29.700 0.025 0.000 0.750 80 E HN 0.283 nan 8.360 nan 0.000 0.458 81 A N 1.076 123.896 122.820 -0.000 0.000 1.902 81 A HA -0.138 4.182 4.320 0.000 0.000 0.217 81 A C 2.504 180.064 177.584 -0.041 0.000 1.181 81 A CA 1.109 53.134 52.037 -0.019 0.000 0.623 81 A CB -0.652 18.327 19.000 -0.035 0.000 0.818 81 A HN 0.110 nan 8.150 nan 0.000 0.443 82 V N 0.119 120.004 119.914 -0.049 0.000 2.407 82 V HA -0.255 3.865 4.120 0.000 0.000 0.248 82 V C 2.634 178.718 176.094 -0.018 0.000 1.055 82 V CA 2.254 64.509 62.300 -0.074 0.000 1.049 82 V CB -0.845 30.949 31.823 -0.049 0.000 0.662 82 V HN 0.673 nan 8.190 nan 0.000 0.455 83 R N 0.088 120.600 120.500 0.021 0.000 2.073 83 R HA -0.142 4.198 4.340 0.000 0.000 0.234 83 R C 2.285 178.646 176.300 0.100 0.000 1.134 83 R CA 1.922 58.053 56.100 0.052 0.000 0.952 83 R CB -0.309 30.027 30.300 0.060 0.000 0.850 83 R HN 0.460 nan 8.270 nan 0.000 0.433 84 I N 0.761 121.419 120.570 0.148 0.000 2.179 84 I HA -0.247 3.923 4.170 0.000 0.000 0.242 84 I C 2.628 178.880 176.117 0.225 0.000 1.088 84 I CA 1.314 62.787 61.300 0.287 0.000 1.357 84 I CB -0.456 37.653 38.000 0.180 0.000 1.051 84 I HN 0.318 nan 8.210 nan 0.000 0.409 85 A N 0.926 123.789 122.820 0.071 0.000 1.902 85 A HA -0.216 4.104 4.320 0.000 0.000 0.217 85 A C 2.402 180.104 177.584 0.197 0.000 1.181 85 A CA 1.572 53.621 52.037 0.020 0.000 0.623 85 A CB -0.603 18.196 19.000 -0.336 0.000 0.818 85 A HN 0.315 nan 8.150 nan 0.000 0.443 86 R N -1.253 119.351 120.500 0.172 0.000 2.081 86 R HA -0.115 4.225 4.340 0.000 0.000 0.235 86 R C 2.103 178.499 176.300 0.160 0.000 1.131 86 R CA 1.434 57.684 56.100 0.250 0.000 0.960 86 R CB -0.527 29.864 30.300 0.152 0.000 0.856 86 R HN 0.492 nan 8.270 nan 0.000 0.436 87 L N 0.702 121.980 121.223 0.092 0.000 2.093 87 L HA -0.031 4.309 4.340 0.000 0.000 0.208 87 L C 2.177 179.094 176.870 0.078 0.000 1.085 87 L CA 1.798 56.629 54.840 -0.016 0.000 0.755 87 L CB -0.656 41.238 42.059 -0.275 0.000 0.904 87 L HN 0.110 nan 8.230 nan 0.000 0.435 88 A N -0.778 122.170 122.820 0.214 0.000 1.902 88 A HA -0.190 4.131 4.320 0.000 0.000 0.217 88 A C 2.371 180.076 177.584 0.202 0.000 1.181 88 A CA 1.643 53.837 52.037 0.261 0.000 0.623 88 A CB -0.552 18.615 19.000 0.278 0.000 0.818 88 A HN 0.339 nan 8.150 nan 0.000 0.443 89 K N -0.054 120.471 120.400 0.209 0.000 2.057 89 K HA 0.022 4.342 4.320 0.000 0.000 0.206 89 K C 2.128 178.768 176.600 0.066 0.000 1.050 89 K CA 1.349 57.714 56.287 0.130 0.000 0.935 89 K CB -0.608 31.949 32.500 0.096 0.000 0.715 89 K HN 0.384 nan 8.250 nan 0.000 0.439 90 A N 0.085 122.944 122.820 0.064 0.000 2.067 90 A HA -0.086 4.234 4.320 0.000 0.000 0.219 90 A C 2.121 179.718 177.584 0.022 0.000 1.158 90 A CA 1.917 53.969 52.037 0.025 0.000 0.661 90 A CB -0.380 18.626 19.000 0.009 0.000 0.801 90 A HN 0.317 nan 8.150 nan 0.000 0.452 91 S N -1.469 114.258 115.700 0.045 0.000 2.593 91 S HA 0.331 4.801 4.470 0.000 0.000 0.217 91 S C 1.271 175.906 174.600 0.058 0.000 0.966 91 S CA 1.154 59.381 58.200 0.045 0.000 0.914 91 S CB -0.478 62.763 63.200 0.067 0.000 0.776 91 S HN 1.777 nan 8.310 nan 0.000 0.523 92 G N 0.998 109.837 108.800 0.065 0.000 2.160 92 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 92 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 92 G C 0.192 175.153 174.900 0.101 0.000 1.022 92 G CA 0.447 45.586 45.100 0.064 0.000 0.741 92 G HN 0.556 nan 8.290 nan 0.000 0.508 93 L N -0.360 120.957 121.223 0.156 0.000 3.218 93 L HA 0.458 4.798 4.340 0.000 0.000 0.279 93 L C 0.552 177.602 176.870 0.299 0.000 1.287 93 L CA -0.453 54.535 54.840 0.247 0.000 1.024 93 L CB 0.903 43.144 42.059 0.304 0.000 1.409 93 L HN 0.322 nan 8.230 nan 0.000 0.580 94 C N 0.061 119.479 119.300 0.197 0.000 2.522 94 C HA 0.505 4.965 4.460 0.000 0.000 0.344 94 C C -0.396 174.664 174.990 0.117 0.000 1.104 94 C CA -0.568 58.553 59.018 0.170 0.000 1.317 94 C CB 0.663 28.522 27.740 0.198 0.000 1.896 94 C HN 0.347 nan 8.230 nan 0.000 0.443 98 K N 7.297 127.662 120.400 -0.057 0.000 2.264 98 K HA 0.645 4.965 4.320 0.000 0.000 0.277 98 K C -1.454 175.122 176.600 -0.041 0.000 1.067 98 K CA -0.531 55.730 56.287 -0.045 0.000 0.900 98 K CB 1.028 33.480 32.500 -0.080 0.000 1.124 98 K HN 0.499 nan 8.250 nan 0.000 0.469 99 V N 4.798 124.706 119.914 -0.011 0.000 2.427 99 V HA 0.134 4.254 4.120 0.000 0.000 0.268 99 V C -0.051 176.070 176.094 0.045 0.000 1.046 99 V CA -0.112 62.182 62.300 -0.011 0.000 0.970 99 V CB 0.705 32.517 31.823 -0.017 0.000 1.001 99 V HN 0.828 nan 8.190 nan 0.000 0.476 100 E N 4.391 124.609 120.200 0.030 0.000 2.255 100 E HA 0.532 4.882 4.350 0.000 0.000 0.256 100 E C -1.731 174.900 176.600 0.052 0.000 0.887 100 E CA -0.433 56.016 56.400 0.081 0.000 0.782 100 E CB 1.965 31.659 29.700 -0.010 0.000 1.214 100 E HN 0.465 nan 8.360 nan 0.000 0.417 101 V N 6.801 126.763 119.914 0.080 0.000 2.340 101 V HA 0.317 4.437 4.120 0.000 0.000 0.277 101 V C 0.125 176.255 176.094 0.061 0.000 1.017 101 V CA -0.597 61.730 62.300 0.044 0.000 0.820 101 V CB 0.770 32.606 31.823 0.021 0.000 1.028 101 V HN 0.715 nan 8.190 nan 0.000 0.436 102 I N 3.271 123.874 120.570 0.056 0.000 2.556 102 I HA 0.273 4.443 4.170 0.000 0.000 0.284 102 I C 1.411 177.548 176.117 0.033 0.000 1.114 102 I CA 0.597 61.932 61.300 0.059 0.000 1.418 102 I CB 1.090 39.113 38.000 0.038 0.000 1.394 102 I HN 0.672 nan 8.210 nan 0.000 0.552 103 G N 5.037 113.856 108.800 0.031 0.000 3.324 103 G HA2 0.166 4.126 3.960 0.000 0.000 0.251 103 G HA3 0.166 4.126 3.960 0.000 0.000 0.251 103 G C -0.272 174.636 174.900 0.013 0.000 1.072 103 G CA 0.056 45.165 45.100 0.016 0.000 0.787 103 G HN 0.622 nan 8.290 nan 0.000 0.537 104 C N 1.151 120.462 119.300 0.017 0.000 2.505 104 C HA 0.569 5.029 4.460 0.000 0.000 0.342 104 C C 1.817 176.814 174.990 0.011 0.000 1.121 104 C CA 0.015 59.040 59.018 0.012 0.000 1.306 104 C CB 0.800 28.548 27.740 0.012 0.000 1.897 104 C HN 0.329 nan 8.230 nan 0.000 0.446 105 S N 4.359 120.063 115.700 0.006 0.000 2.447 105 S HA -0.127 4.343 4.470 0.000 0.000 0.233 105 S C 1.818 176.419 174.600 0.001 0.000 1.006 105 S CA 0.998 59.199 58.200 0.003 0.000 0.957 105 S CB -0.236 62.965 63.200 0.001 0.000 0.773 105 S HN 0.900 nan 8.310 nan 0.000 0.507 106 R N 1.401 121.902 120.500 0.003 0.000 2.057 106 R HA 0.004 4.344 4.340 0.000 0.000 0.224 106 R C 2.485 178.787 176.300 0.003 0.000 1.136 106 R CA 1.550 57.651 56.100 0.002 0.000 0.968 106 R CB -0.412 29.889 30.300 0.002 0.000 0.863 106 R HN 0.591 nan 8.270 nan 0.000 0.433 107 S N 0.048 115.753 115.700 0.008 0.000 2.478 107 S HA 0.084 4.554 4.470 0.000 0.000 0.222 107 S C 1.245 175.858 174.600 0.022 0.000 1.008 107 S CA 0.472 58.680 58.200 0.013 0.000 0.928 107 S CB 0.012 63.221 63.200 0.015 0.000 0.781 107 S HN 0.482 nan 8.310 nan 0.000 0.518 108 L N -0.269 120.968 121.223 0.024 0.000 4.496 108 L HA -0.147 4.193 4.340 0.000 0.000 0.419 108 L C -0.230 176.689 176.870 0.081 0.000 1.139 108 L CA -0.095 54.766 54.840 0.034 0.000 0.975 108 L CB -1.957 40.109 42.059 0.012 0.000 2.099 108 L HN 0.408 nan 8.230 nan 0.000 0.818 109 L N 1.856 123.122 121.223 0.072 0.000 2.452 109 L HA 0.326 4.666 4.340 0.000 0.000 0.267 109 L C -1.308 175.610 176.870 0.080 0.000 1.188 109 L CA -1.432 53.459 54.840 0.085 0.000 0.821 109 L CB 0.390 42.468 42.059 0.031 0.000 1.102 109 L HN -0.159 nan 8.230 nan 0.000 0.470 110 P HA -0.016 nan 4.420 nan 0.000 0.275 110 P C -1.192 176.098 177.300 -0.017 0.000 1.228 110 P CA -0.326 62.788 63.100 0.023 0.000 0.786 110 P CB 0.847 32.474 31.700 -0.121 0.000 0.927 111 D N 3.655 124.054 120.400 -0.002 0.000 2.339 111 D HA 0.094 4.734 4.640 0.000 0.000 0.241 111 D C -1.223 175.061 176.300 -0.026 0.000 1.183 111 D CA -2.284 51.709 54.000 -0.011 0.000 0.859 111 D CB 1.003 41.803 40.800 -0.001 0.000 1.067 111 D HN 0.183 nan 8.370 nan 0.000 0.484 112 P HA -0.152 nan 4.420 nan 0.000 0.216 112 P C 1.607 178.888 177.300 -0.030 0.000 1.153 112 P CA 0.533 63.607 63.100 -0.042 0.000 0.848 112 P CB 0.506 32.179 31.700 -0.043 0.000 0.787 113 V N 1.260 121.161 119.914 -0.023 0.000 2.295 113 V HA -0.177 3.943 4.120 0.000 0.000 0.246 113 V C 2.712 178.797 176.094 -0.015 0.000 1.049 113 V CA 1.945 64.234 62.300 -0.018 0.000 1.024 113 V CB -1.179 30.636 31.823 -0.013 0.000 0.648 113 V HN 0.082 nan 8.190 nan 0.000 0.447 114 E N -0.025 120.167 120.200 -0.013 0.000 2.152 114 E HA -0.124 4.226 4.350 0.000 0.000 0.192 114 E C 2.304 178.897 176.600 -0.013 0.000 0.983 114 E CA 1.496 57.889 56.400 -0.010 0.000 0.818 114 E CB -0.519 29.178 29.700 -0.005 0.000 0.758 114 E HN 0.580 nan 8.360 nan 0.000 0.467 115 T N 1.612 116.156 114.554 -0.016 0.000 2.777 115 T HA -0.081 4.269 4.350 0.000 0.000 0.266 115 T C 1.867 176.554 174.700 -0.021 0.000 1.040 115 T CA 0.548 62.637 62.100 -0.018 0.000 1.141 115 T CB -0.081 68.770 68.868 -0.028 0.000 0.868 115 T HN -0.014 nan 8.240 nan 0.000 0.444 116 L N 1.284 122.493 121.223 -0.023 0.000 2.046 116 L HA 0.026 4.366 4.340 0.000 0.000 0.208 116 L C 2.396 179.257 176.870 -0.016 0.000 1.077 116 L CA 1.634 56.462 54.840 -0.021 0.000 0.747 116 L CB -0.736 41.311 42.059 -0.021 0.000 0.896 116 L HN 0.173 nan 8.230 nan 0.000 0.432 117 K N -0.572 119.819 120.400 -0.015 0.000 2.026 117 K HA -0.168 4.152 4.320 0.000 0.000 0.208 117 K C 2.075 178.665 176.600 -0.017 0.000 1.048 117 K CA 1.412 57.691 56.287 -0.013 0.000 0.929 117 K CB -0.101 32.392 32.500 -0.011 0.000 0.713 117 K HN 0.266 nan 8.250 nan 0.000 0.439 118 A N 0.454 123.260 122.820 -0.023 0.000 1.930 118 A HA -0.111 4.209 4.320 0.000 0.000 0.217 118 A C 2.158 179.715 177.584 -0.046 0.000 1.175 118 A CA 1.928 53.941 52.037 -0.039 0.000 0.627 118 A CB -0.561 18.413 19.000 -0.043 0.000 0.815 118 A HN 0.351 nan 8.150 nan 0.000 0.443 119 S N -0.704 114.979 115.700 -0.029 0.000 2.368 119 S HA -0.183 4.287 4.470 0.000 0.000 0.225 119 S C 1.968 176.567 174.600 -0.002 0.000 1.030 119 S CA 1.435 59.625 58.200 -0.016 0.000 0.999 119 S CB -0.273 62.923 63.200 -0.008 0.000 0.844 119 S HN 0.741 nan 8.310 nan 0.000 0.459 120 E N 0.657 120.855 120.200 -0.002 0.000 2.077 120 E HA -0.244 4.106 4.350 0.000 0.000 0.193 120 E C 2.222 178.833 176.600 0.017 0.000 0.989 120 E CA 1.164 57.569 56.400 0.008 0.000 0.800 120 E CB -0.099 29.602 29.700 0.003 0.000 0.746 120 E HN 0.332 nan 8.360 nan 0.000 0.452 121 Q N 0.745 120.548 119.800 0.004 0.000 2.050 121 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 121 Q C 2.145 178.159 176.000 0.022 0.000 0.980 121 Q CA 1.552 57.361 55.803 0.010 0.000 0.840 121 Q CB -0.322 28.411 28.738 -0.008 0.000 0.898 121 Q HN 0.378 nan 8.270 nan 0.000 0.424 122 L N -0.287 120.919 121.223 -0.028 0.000 2.131 122 L HA -0.142 4.198 4.340 0.000 0.000 0.210 122 L C 2.298 179.264 176.870 0.161 0.000 1.092 122 L CA 0.664 55.471 54.840 -0.055 0.000 0.759 122 L CB -0.378 41.497 42.059 -0.306 0.000 0.903 122 L HN 0.280 nan 8.230 nan 0.000 0.435 123 L N -0.376 120.921 121.223 0.123 0.000 2.056 123 L HA -0.216 4.124 4.340 0.000 0.000 0.207 123 L C 2.629 179.590 176.870 0.152 0.000 1.078 123 L CA 1.313 56.252 54.840 0.165 0.000 0.749 123 L CB -0.446 41.677 42.059 0.107 0.000 0.901 123 L HN 0.323 nan 8.230 nan 0.000 0.433 124 E N 0.598 120.864 120.200 0.111 0.000 2.160 124 E HA -0.249 4.101 4.350 0.000 0.000 0.195 124 E C 1.525 178.196 176.600 0.118 0.000 0.991 124 E CA 1.184 57.640 56.400 0.093 0.000 0.810 124 E CB 0.115 29.854 29.700 0.066 0.000 0.742 124 E HN 0.512 nan 8.360 nan 0.000 0.466 125 E N -1.110 119.199 120.200 0.183 0.000 2.494 125 E HA 0.053 4.403 4.350 0.000 0.000 0.193 125 E C 0.727 177.441 176.600 0.190 0.000 1.074 125 E CA 0.295 56.830 56.400 0.225 0.000 0.867 125 E CB 0.384 30.298 29.700 0.357 0.000 0.924 125 E HN 0.480 nan 8.360 nan 0.000 0.502 126 G N 0.877 109.782 108.800 0.175 0.000 2.141 126 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 126 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 126 G C -0.031 174.894 174.900 0.042 0.000 0.982 126 G CA -0.268 44.877 45.100 0.074 0.000 0.662 126 G HN 0.162 nan 8.290 nan 0.000 0.527 127 F N 0.206 120.178 119.950 0.037 0.000 2.378 127 F HA 0.620 5.147 4.527 0.000 0.000 0.319 127 F C 1.085 176.877 175.800 -0.013 0.000 1.155 127 F CA -1.040 56.969 58.000 0.015 0.000 1.157 127 F CB 0.594 39.611 39.000 0.027 0.000 1.252 127 F HN -0.110 nan 8.300 nan 0.000 0.550 128 I N 3.108 123.734 120.570 0.093 0.000 2.297 128 I HA 0.202 4.372 4.170 0.000 0.000 0.291 128 I C -0.397 175.766 176.117 0.077 0.000 1.033 128 I CA -0.432 60.719 61.300 -0.249 0.000 1.253 128 I CB 0.531 38.355 38.000 -0.294 0.000 1.396 128 I HN 0.107 nan 8.210 nan 0.000 0.476 129 V N 8.086 128.179 119.914 0.298 0.000 2.435 129 V HA 0.420 4.540 4.120 0.000 0.000 0.290 129 V C -0.151 176.053 176.094 0.183 0.000 1.030 129 V CA -0.635 61.797 62.300 0.220 0.000 0.881 129 V CB 1.972 33.904 31.823 0.182 0.000 0.983 129 V HN 0.367 nan 8.190 nan 0.000 0.445 130 L N 7.742 129.023 121.223 0.095 0.000 2.401 130 L HA 0.480 4.820 4.340 0.000 0.000 0.263 130 L C -2.420 174.479 176.870 0.048 0.000 1.004 130 L CA -1.247 53.635 54.840 0.070 0.000 0.881 130 L CB 1.983 44.072 42.059 0.049 0.000 1.219 130 L HN 0.442 nan 8.230 nan 0.000 0.441 131 P HA 0.101 nan 4.420 nan 0.000 0.286 131 P C -1.194 176.140 177.300 0.057 0.000 1.269 131 P CA -0.439 62.682 63.100 0.036 0.000 0.787 131 P CB 0.950 32.653 31.700 0.005 0.000 0.920 132 Y N 3.221 123.502 120.300 -0.032 0.000 2.359 132 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 132 Y C 0.036 175.919 175.900 -0.029 0.000 1.058 132 Y CA 0.524 58.603 58.100 -0.034 0.000 1.244 132 Y CB 0.682 39.117 38.460 -0.041 0.000 1.187 132 Y HN 0.426 nan 8.280 nan 0.000 0.510 133 T N 3.433 117.607 114.554 -0.632 0.000 2.778 133 T HA 0.580 4.930 4.350 0.000 0.000 0.293 133 T C -0.446 173.909 174.700 -0.575 0.000 1.144 133 T CA -0.168 61.618 62.100 -0.523 0.000 1.010 133 T CB 0.517 69.248 68.868 -0.229 0.000 1.325 133 T HN 0.825 nan 8.240 nan 0.000 0.515 134 S N 0.454 115.952 115.700 -0.336 0.000 2.607 134 S HA 0.338 4.808 4.470 0.000 0.000 0.272 134 S C 0.261 174.775 174.600 -0.145 0.000 1.166 134 S CA 0.174 58.240 58.200 -0.225 0.000 1.021 134 S CB 0.213 63.328 63.200 -0.140 0.000 1.113 134 S HN 0.809 nan 8.310 nan 0.000 0.531 135 D N -1.162 119.186 120.400 -0.086 0.000 2.395 135 D HA 0.135 4.775 4.640 0.000 0.000 0.226 135 D C -0.322 175.962 176.300 -0.026 0.000 1.146 135 D CA -0.416 53.554 54.000 -0.050 0.000 0.830 135 D CB -0.543 40.237 40.800 -0.033 0.000 0.958 135 D HN 0.468 nan 8.370 nan 0.000 0.501 136 D N 1.011 121.386 120.400 -0.042 0.000 2.346 136 D HA -0.042 4.598 4.640 0.000 0.000 0.260 136 D C 1.383 177.669 176.300 -0.024 0.000 1.252 136 D CA -0.148 53.834 54.000 -0.030 0.000 0.895 136 D CB 1.613 42.387 40.800 -0.043 0.000 1.097 136 D HN -0.134 nan 8.370 nan 0.000 0.489 137 V N 4.455 124.366 119.914 -0.005 0.000 2.255 137 V HA -0.253 3.867 4.120 0.000 0.000 0.247 137 V C 2.496 178.572 176.094 -0.031 0.000 1.051 137 V CA 1.241 63.540 62.300 -0.002 0.000 1.018 137 V CB -0.393 31.429 31.823 -0.001 0.000 0.641 137 V HN 0.546 nan 8.190 nan 0.000 0.445 138 V N -0.271 119.614 119.914 -0.048 0.000 2.427 138 V HA -0.203 3.917 4.120 0.000 0.000 0.248 138 V C 2.360 178.430 176.094 -0.040 0.000 1.051 138 V CA 1.767 64.038 62.300 -0.049 0.000 1.048 138 V CB -0.621 31.169 31.823 -0.054 0.000 0.666 138 V HN 0.516 nan 8.190 nan 0.000 0.456 139 L N 1.223 122.422 121.223 -0.041 0.000 2.079 139 L HA -0.134 4.206 4.340 0.000 0.000 0.210 139 L C 2.452 179.296 176.870 -0.043 0.000 1.081 139 L CA 2.363 57.177 54.840 -0.043 0.000 0.752 139 L CB -0.943 41.086 42.059 -0.051 0.000 0.896 139 L HN 0.222 nan 8.230 nan 0.000 0.433 140 A N -0.447 122.349 122.820 -0.040 0.000 1.883 140 A HA -0.265 4.055 4.320 0.000 0.000 0.217 140 A C 2.571 180.137 177.584 -0.029 0.000 1.186 140 A CA 1.903 53.918 52.037 -0.036 0.000 0.624 140 A CB -0.683 18.301 19.000 -0.027 0.000 0.822 140 A HN 0.511 nan 8.150 nan 0.000 0.444 141 R N -0.602 119.882 120.500 -0.027 0.000 2.092 141 R HA -0.120 4.220 4.340 0.000 0.000 0.231 141 R C 1.889 178.173 176.300 -0.027 0.000 1.119 141 R CA 1.331 57.416 56.100 -0.024 0.000 0.970 141 R CB -0.103 30.181 30.300 -0.026 0.000 0.864 141 R HN 0.287 nan 8.270 nan 0.000 0.440 142 K N 0.653 121.035 120.400 -0.029 0.000 2.057 142 K HA -0.145 4.175 4.320 0.000 0.000 0.207 142 K C 2.111 178.694 176.600 -0.027 0.000 1.049 142 K CA 1.125 57.395 56.287 -0.028 0.000 0.931 142 K CB -0.347 32.135 32.500 -0.029 0.000 0.714 142 K HN 0.273 nan 8.250 nan 0.000 0.440 143 L N 1.014 122.220 121.223 -0.030 0.000 2.027 143 L HA -0.173 4.167 4.340 0.000 0.000 0.206 143 L C 2.362 179.214 176.870 -0.029 0.000 1.074 143 L CA 1.284 56.108 54.840 -0.028 0.000 0.745 143 L CB -0.361 41.679 42.059 -0.031 0.000 0.898 143 L HN 0.236 nan 8.230 nan 0.000 0.433 144 E N 0.077 120.260 120.200 -0.029 0.000 2.118 144 E HA -0.261 4.089 4.350 0.000 0.000 0.195 144 E C 1.967 178.545 176.600 -0.038 0.000 0.992 144 E CA 1.341 57.721 56.400 -0.033 0.000 0.804 144 E CB -0.103 29.582 29.700 -0.025 0.000 0.741 144 E HN 0.551 nan 8.360 nan 0.000 0.458 145 E N 0.459 120.641 120.200 -0.030 0.000 2.338 145 E HA -0.130 4.220 4.350 0.000 0.000 0.197 145 E C 1.965 178.549 176.600 -0.028 0.000 1.007 145 E CA 0.400 56.784 56.400 -0.027 0.000 0.849 145 E CB 0.009 29.695 29.700 -0.022 0.000 0.774 145 E HN 0.286 nan 8.360 nan 0.000 0.506 146 L N -0.698 120.508 121.223 -0.029 0.000 2.313 146 L HA 0.031 4.371 4.340 0.000 0.000 0.214 146 L C 1.473 178.322 176.870 -0.035 0.000 1.119 146 L CA 0.762 55.588 54.840 -0.024 0.000 0.809 146 L CB -0.023 42.026 42.059 -0.017 0.000 0.933 146 L HN 0.336 nan 8.230 nan 0.000 0.449 147 G N 0.259 109.022 108.800 -0.062 0.000 2.141 147 G HA2 -0.195 3.765 3.960 0.000 0.000 0.164 147 G HA3 -0.195 3.765 3.960 0.000 0.000 0.164 147 G C 0.232 175.003 174.900 -0.215 0.000 1.009 147 G CA -0.078 44.953 45.100 -0.116 0.000 0.677 147 G HN 0.142 nan 8.290 nan 0.000 0.508 148 V N -2.313 117.520 119.914 -0.135 0.000 3.139 148 V HA 0.515 4.635 4.120 0.000 0.000 0.307 148 V C 1.401 177.367 176.094 -0.214 0.000 1.095 148 V CA 0.917 63.153 62.300 -0.106 0.000 1.160 148 V CB 0.573 32.394 31.823 -0.005 0.000 1.003 148 V HN 0.289 nan 8.190 nan 0.000 0.489 149 H N 1.919 121.015 119.070 0.043 0.000 2.553 149 H HA 0.730 5.286 4.556 0.000 0.000 0.265 149 H C 0.638 175.994 175.328 0.046 0.000 0.964 149 H CA 0.938 57.017 56.048 0.051 0.000 1.156 149 H CB 0.337 30.140 29.762 0.068 0.000 1.411 149 H HN 1.132 nan 8.280 nan 0.000 0.558 150 A N 0.406 123.292 122.820 0.111 0.000 2.583 150 A HA 0.544 4.864 4.320 0.000 0.000 0.292 150 A C -1.064 176.544 177.584 0.039 0.000 1.045 150 A CA -0.854 51.225 52.037 0.070 0.000 0.672 150 A CB 0.653 19.699 19.000 0.076 0.000 1.283 150 A HN 0.211 nan 8.150 nan 0.000 0.419 154 G N 0.155 108.932 108.800 -0.038 0.000 2.415 154 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 154 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 154 G C 0.839 175.760 174.900 0.035 0.000 1.209 154 G CA -0.058 45.112 45.100 0.116 0.000 0.835 154 G HN 0.656 nan 8.290 nan 0.000 0.534 155 A N 1.454 124.296 122.820 0.036 0.000 1.930 155 A HA 0.354 4.674 4.320 0.000 0.000 0.217 155 A C 1.645 179.236 177.584 0.011 0.000 1.175 155 A CA 1.818 53.856 52.037 0.001 0.000 0.627 155 A CB -0.331 18.669 19.000 -0.000 0.000 0.815 155 A HN 1.711 nan 8.150 nan 0.000 0.443 156 S N -3.225 112.494 115.700 0.033 0.000 2.661 156 S HA 0.567 5.037 4.470 0.000 0.000 0.268 156 S C -3.415 171.217 174.600 0.054 0.000 1.162 156 S CA -1.434 56.785 58.200 0.031 0.000 0.817 156 S CB 0.597 63.810 63.200 0.022 0.000 1.141 156 S HN -0.062 nan 8.310 nan 0.000 0.477 157 P HA 0.246 nan 4.420 nan 0.000 0.267 157 P C -0.457 176.864 177.300 0.035 0.000 1.200 157 P CA -0.109 63.024 63.100 0.055 0.000 0.772 157 P CB 0.040 31.759 31.700 0.032 0.000 0.855 158 I N 2.016 122.604 120.570 0.030 0.000 2.821 158 I HA -0.076 4.094 4.170 0.000 0.000 0.294 158 I C 1.669 177.763 176.117 -0.039 0.000 1.210 158 I CA 1.345 62.624 61.300 -0.036 0.000 1.430 158 I CB -0.712 37.235 38.000 -0.088 0.000 1.356 158 I HN 0.749 nan 8.210 nan 0.000 0.563 159 G N 4.021 112.790 108.800 -0.050 0.000 2.168 159 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 159 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 159 G C 1.105 175.985 174.900 -0.032 0.000 0.977 159 G CA 0.778 45.848 45.100 -0.049 0.000 0.659 159 G HN 0.785 nan 8.290 nan 0.000 0.533 160 S N -0.361 115.328 115.700 -0.019 0.000 2.428 160 S HA 0.311 4.781 4.470 0.000 0.000 0.230 160 S C 2.512 177.105 174.600 -0.011 0.000 1.014 160 S CA 1.616 59.810 58.200 -0.010 0.000 0.957 160 S CB -0.339 62.861 63.200 0.001 0.000 0.784 160 S HN 2.383 nan 8.310 nan 0.000 0.499 161 G N 0.935 109.727 108.800 -0.013 0.000 2.166 161 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 161 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 161 G C 0.638 175.538 174.900 -0.001 0.000 0.986 161 G CA 0.667 45.760 45.100 -0.012 0.000 0.683 161 G HN 0.606 nan 8.290 nan 0.000 0.527 162 Q N -0.364 119.439 119.800 0.005 0.000 2.425 162 Q HA 0.378 4.718 4.340 0.000 0.000 0.204 162 Q C 1.820 177.836 176.000 0.025 0.000 0.933 162 Q CA 0.637 56.448 55.803 0.013 0.000 0.939 162 Q CB 0.246 28.992 28.738 0.013 0.000 1.044 162 Q HN 1.585 nan 8.270 nan 0.000 0.513 163 G N 1.695 110.511 108.800 0.026 0.000 2.642 163 G HA2 -0.298 3.662 3.960 0.000 0.000 0.231 163 G HA3 -0.298 3.662 3.960 0.000 0.000 0.231 163 G C -0.583 174.340 174.900 0.039 0.000 1.338 163 G CA -0.362 44.763 45.100 0.042 0.000 0.883 163 G HN 0.273 nan 8.290 nan 0.000 0.570 164 I N 1.397 121.999 120.570 0.053 0.000 2.436 164 I HA 0.410 4.580 4.170 0.000 0.000 0.289 164 I C 1.462 177.599 176.117 0.033 0.000 1.083 164 I CA -0.169 61.136 61.300 0.009 0.000 1.372 164 I CB 0.374 38.322 38.000 -0.086 0.000 1.408 164 I HN 0.515 nan 8.210 nan 0.000 0.516 165 L N 6.335 127.567 121.223 0.014 0.000 2.307 165 L HA 0.187 4.527 4.340 0.000 0.000 0.211 165 L C 0.646 177.525 176.870 0.015 0.000 1.099 165 L CA 0.313 55.166 54.840 0.022 0.000 0.816 165 L CB -0.268 41.800 42.059 0.016 0.000 0.952 165 L HN 0.634 nan 8.230 nan 0.000 0.455 166 N N -0.020 118.675 118.700 -0.008 0.000 2.791 166 N HA 0.153 4.893 4.740 0.000 0.000 0.265 166 N C -1.919 173.557 175.510 -0.056 0.000 1.580 166 N CA -1.559 51.482 53.050 -0.014 0.000 0.809 166 N CB 1.069 39.553 38.487 -0.004 0.000 1.178 166 N HN -0.107 nan 8.380 nan 0.000 0.499 167 P HA -0.158 nan 4.420 nan 0.000 0.219 167 P C 1.595 178.794 177.300 -0.168 0.000 1.146 167 P CA 0.439 63.438 63.100 -0.168 0.000 0.808 167 P CB 0.763 32.387 31.700 -0.126 0.000 0.779 168 L N 0.705 121.847 121.223 -0.136 0.000 1.994 168 L HA -0.122 4.218 4.340 0.000 0.000 0.208 168 L C 1.964 178.663 176.870 -0.285 0.000 1.071 168 L CA 2.074 56.762 54.840 -0.253 0.000 0.745 168 L CB -1.674 40.291 42.059 -0.156 0.000 0.892 168 L HN -0.171 nan 8.230 nan 0.000 0.431 169 N N -0.641 118.032 118.700 -0.045 0.000 2.120 169 N HA -0.184 4.556 4.740 0.000 0.000 0.188 169 N C 1.680 177.210 175.510 0.034 0.000 1.024 169 N CA 1.502 54.616 53.050 0.108 0.000 0.852 169 N CB -0.527 38.012 38.487 0.087 0.000 1.003 169 N HN 0.329 nan 8.380 nan 0.000 0.424 170 L N 0.490 121.677 121.223 -0.061 0.000 2.083 170 L HA -0.036 4.304 4.340 0.000 0.000 0.209 170 L C 1.908 178.722 176.870 -0.094 0.000 1.083 170 L CA 1.542 56.332 54.840 -0.083 0.000 0.752 170 L CB -0.826 41.147 42.059 -0.143 0.000 0.899 170 L HN 0.025 nan 8.230 nan 0.000 0.433 171 S N -0.668 114.933 115.700 -0.166 0.000 2.368 171 S HA -0.144 4.326 4.470 0.000 0.000 0.225 171 S C 1.752 176.296 174.600 -0.093 0.000 1.030 171 S CA 1.527 59.616 58.200 -0.185 0.000 0.999 171 S CB -0.515 62.502 63.200 -0.306 0.000 0.844 171 S HN 0.436 nan 8.310 nan 0.000 0.459 172 F N 1.571 121.505 119.950 -0.027 0.000 2.134 172 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 172 F C 2.062 177.847 175.800 -0.025 0.000 1.097 172 F CA 0.218 58.206 58.000 -0.020 0.000 1.264 172 F CB -0.808 38.180 39.000 -0.020 0.000 1.001 172 F HN 0.168 nan 8.300 nan 0.000 0.479 173 I N 0.444 121.109 120.570 0.157 0.000 2.179 173 I HA -0.290 3.880 4.170 0.000 0.000 0.242 173 I C 2.427 178.564 176.117 0.034 0.000 1.088 173 I CA 1.425 62.765 61.300 0.067 0.000 1.357 173 I CB -0.580 37.434 38.000 0.023 0.000 1.051 173 I HN 0.115 nan 8.210 nan 0.000 0.409 174 I N -0.867 119.709 120.570 0.009 0.000 2.252 174 I HA -0.207 3.963 4.170 0.000 0.000 0.245 174 I C 2.083 178.212 176.117 0.020 0.000 1.102 174 I CA 1.640 62.933 61.300 -0.011 0.000 1.385 174 I CB -0.830 37.135 38.000 -0.059 0.000 1.064 174 I HN 0.177 nan 8.210 nan 0.000 0.414 175 E N 1.187 121.416 120.200 0.048 0.000 2.204 175 E HA -0.226 4.124 4.350 0.000 0.000 0.194 175 E C 2.230 178.872 176.600 0.069 0.000 0.989 175 E CA 1.505 57.947 56.400 0.071 0.000 0.824 175 E CB -0.031 29.727 29.700 0.097 0.000 0.756 175 E HN 0.772 nan 8.360 nan 0.000 0.477 176 Q N -0.137 119.704 119.800 0.067 0.000 2.396 176 Q HA 0.250 4.590 4.340 0.000 0.000 0.209 176 Q C 0.587 176.603 176.000 0.027 0.000 0.906 176 Q CA 0.168 55.998 55.803 0.045 0.000 0.927 176 Q CB 0.290 29.051 28.738 0.037 0.000 1.069 176 Q HN 0.028 nan 8.270 nan 0.000 0.523 177 A N 1.665 124.499 122.820 0.024 0.000 2.520 177 A HA 0.074 4.394 4.320 0.000 0.000 0.235 177 A C 0.373 177.966 177.584 0.016 0.000 1.065 177 A CA 0.055 52.100 52.037 0.014 0.000 0.764 177 A CB 0.371 19.377 19.000 0.009 0.000 1.002 177 A HN 0.351 nan 8.150 nan 0.000 0.502 178 K N 0.492 120.898 120.400 0.010 0.000 2.402 178 K HA 0.251 4.571 4.320 0.000 0.000 0.204 178 K C -0.147 176.461 176.600 0.014 0.000 1.056 178 K CA 0.432 56.727 56.287 0.012 0.000 1.069 178 K CB 0.558 33.060 32.500 0.004 0.000 0.888 178 K HN 0.699 nan 8.250 nan 0.000 0.546 179 V N -1.413 118.509 119.914 0.014 0.000 3.141 179 V HA 0.558 4.678 4.120 0.000 0.000 0.312 179 V C -2.847 173.265 176.094 0.030 0.000 1.157 179 V CA -2.827 59.488 62.300 0.026 0.000 1.041 179 V CB 1.696 33.529 31.823 0.018 0.000 1.071 179 V HN -0.133 nan 8.190 nan 0.000 0.441 180 P HA 0.223 nan 4.420 nan 0.000 0.269 180 P C -0.777 176.533 177.300 0.017 0.000 1.215 180 P CA 0.098 63.219 63.100 0.034 0.000 0.780 180 P CB 1.036 32.770 31.700 0.056 0.000 0.898 181 V N 4.391 124.303 119.914 -0.004 0.000 2.378 181 V HA 0.394 4.514 4.120 0.000 0.000 0.288 181 V C 0.387 176.465 176.094 -0.026 0.000 1.016 181 V CA -0.586 61.703 62.300 -0.017 0.000 0.840 181 V CB 1.416 33.219 31.823 -0.033 0.000 0.994 181 V HN 0.513 nan 8.190 nan 0.000 0.431 182 I N 5.465 126.026 120.570 -0.016 0.000 2.410 182 I HA 0.537 4.707 4.170 0.000 0.000 0.286 182 I C -0.501 175.609 176.117 -0.012 0.000 1.009 182 I CA -0.649 60.639 61.300 -0.020 0.000 1.111 182 I CB 1.716 39.705 38.000 -0.018 0.000 1.262 182 I HN 0.355 nan 8.210 nan 0.000 0.443 183 V N 6.772 126.671 119.914 -0.024 0.000 2.485 183 V HA 0.100 4.220 4.120 0.000 0.000 0.287 183 V C 0.062 176.163 176.094 0.011 0.000 1.022 183 V CA 0.222 62.514 62.300 -0.014 0.000 1.067 183 V CB 0.688 32.487 31.823 -0.040 0.000 0.967 183 V HN 0.664 nan 8.190 nan 0.000 0.479 184 D N 4.746 125.180 120.400 0.056 0.000 2.381 184 D HA 0.612 5.252 4.640 0.000 0.000 0.235 184 D C 0.157 176.497 176.300 0.067 0.000 1.068 184 D CA 0.819 54.861 54.000 0.070 0.000 0.832 184 D CB 1.480 42.370 40.800 0.149 0.000 1.101 184 D HN 1.003 nan 8.370 nan 0.000 0.515 185 A N 2.381 125.197 122.820 -0.006 0.000 6.880 185 A HA 0.226 4.547 4.320 0.000 0.000 0.254 185 A C 1.343 178.931 177.584 0.008 0.000 2.140 185 A CA 1.181 53.201 52.037 -0.028 0.000 0.766 185 A CB -1.563 17.379 19.000 -0.097 0.000 0.986 185 A HN 1.813 nan 8.150 nan 0.000 0.395 186 G N -2.288 106.508 108.800 -0.008 0.000 2.176 186 G HA2 -0.086 3.874 3.960 0.000 0.000 0.253 186 G HA3 -0.086 3.874 3.960 0.000 0.000 0.253 186 G C 0.161 175.062 174.900 0.003 0.000 0.979 186 G CA 0.449 45.553 45.100 0.007 0.000 0.641 186 G HN 1.789 nan 8.290 nan 0.000 0.530 187 I N 1.078 121.645 120.570 -0.005 0.000 2.519 187 I HA 0.493 4.663 4.170 0.000 0.000 0.287 187 I C 1.573 177.685 176.117 -0.008 0.000 1.047 187 I CA 1.019 62.319 61.300 -0.001 0.000 1.381 187 I CB 1.044 39.041 38.000 -0.004 0.000 1.417 187 I HN 0.116 nan 8.210 nan 0.000 0.540 188 G N 4.004 112.804 108.800 0.001 0.000 2.707 188 G HA2 0.185 4.145 3.960 0.000 0.000 0.198 188 G HA3 0.185 4.145 3.960 0.000 0.000 0.198 188 G C 0.199 175.097 174.900 -0.004 0.000 1.065 188 G CA 0.482 45.578 45.100 -0.006 0.000 0.763 188 G HN 0.646 nan 8.290 nan 0.000 0.625 189 S N -1.234 114.470 115.700 0.006 0.000 2.656 189 S HA 0.554 5.024 4.470 0.000 0.000 0.273 189 S C -2.675 171.935 174.600 0.016 0.000 1.168 189 S CA -0.849 57.355 58.200 0.007 0.000 0.817 189 S CB 1.703 64.907 63.200 0.006 0.000 1.146 189 S HN -0.157 nan 8.310 nan 0.000 0.475 190 P HA -0.171 nan 4.420 nan 0.000 0.216 190 P C 1.343 178.661 177.300 0.031 0.000 1.150 190 P CA 1.826 64.939 63.100 0.022 0.000 0.843 190 P CB -0.118 31.593 31.700 0.018 0.000 0.787 191 K N -0.610 119.805 120.400 0.026 0.000 2.103 191 K HA -0.183 4.137 4.320 0.000 0.000 0.207 191 K C 1.289 177.932 176.600 0.072 0.000 1.048 191 K CA 1.868 58.172 56.287 0.029 0.000 0.930 191 K CB -0.862 31.640 32.500 0.004 0.000 0.716 191 K HN 0.095 nan 8.250 nan 0.000 0.444 192 D N 1.473 121.918 120.400 0.076 0.000 2.123 192 D HA -0.069 4.571 4.640 0.000 0.000 0.200 192 D C 2.124 178.482 176.300 0.096 0.000 0.976 192 D CA 1.495 55.562 54.000 0.111 0.000 0.831 192 D CB -0.216 40.625 40.800 0.069 0.000 0.974 192 D HN 0.419 nan 8.370 nan 0.000 0.469 193 A N 1.378 124.234 122.820 0.059 0.000 1.898 193 A HA -0.009 4.311 4.320 0.000 0.000 0.216 193 A C 2.346 179.964 177.584 0.056 0.000 1.181 193 A CA 2.081 54.142 52.037 0.041 0.000 0.620 193 A CB -0.668 18.348 19.000 0.028 0.000 0.819 193 A HN 0.231 nan 8.150 nan 0.000 0.442 194 A N -1.440 121.425 122.820 0.074 0.000 1.902 194 A HA -0.126 4.194 4.320 0.000 0.000 0.217 194 A C 2.164 179.836 177.584 0.147 0.000 1.181 194 A CA 1.704 53.793 52.037 0.086 0.000 0.623 194 A CB -0.834 18.208 19.000 0.070 0.000 0.818 194 A HN 0.636 nan 8.150 nan 0.000 0.443 195 Y N 0.928 121.227 120.300 -0.001 0.000 2.165 195 Y HA 0.067 4.617 4.550 0.000 0.000 0.286 195 Y C 1.801 177.690 175.900 -0.019 0.000 1.155 195 Y CA 0.171 58.269 58.100 -0.005 0.000 1.164 195 Y CB -1.156 37.301 38.460 -0.006 0.000 0.978 195 Y HN 0.390 nan 8.280 nan 0.000 0.513 199 L N 0.378 121.588 121.223 -0.022 0.000 2.554 199 L HA 0.207 4.547 4.340 0.000 0.000 0.226 199 L C 1.321 178.071 176.870 -0.200 0.000 1.137 199 L CA 1.138 55.926 54.840 -0.086 0.000 0.863 199 L CB 0.243 42.170 42.059 -0.220 0.000 0.985 199 L HN 0.430 nan 8.230 nan 0.000 0.451 200 G N -0.480 108.014 108.800 -0.510 0.000 2.168 200 G HA2 -0.175 3.785 3.960 0.000 0.000 0.197 200 G HA3 -0.175 3.785 3.960 0.000 0.000 0.197 200 G C 0.345 174.932 174.900 -0.523 0.000 0.997 200 G CA -0.200 44.324 45.100 -0.960 0.000 0.658 200 G HN 0.421 nan 8.290 nan 0.000 0.513 201 A N 0.180 122.801 122.820 -0.331 0.000 2.425 201 A HA 0.525 4.845 4.320 0.000 0.000 0.242 201 A C 1.114 178.599 177.584 -0.165 0.000 1.077 201 A CA 0.799 52.721 52.037 -0.193 0.000 0.781 201 A CB 0.294 19.211 19.000 -0.138 0.000 1.020 201 A HN 0.242 nan 8.150 nan 0.000 0.494 202 D N 0.552 120.897 120.400 -0.091 0.000 2.348 202 D HA 0.246 4.886 4.640 0.000 0.000 0.211 202 D C 0.802 177.090 176.300 -0.020 0.000 0.998 202 D CA 1.464 55.439 54.000 -0.042 0.000 0.873 202 D CB 0.443 41.241 40.800 -0.004 0.000 0.925 202 D HN 0.761 nan 8.370 nan 0.000 0.524 203 G N -0.386 108.393 108.800 -0.034 0.000 2.441 203 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 203 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 203 G C -1.910 172.972 174.900 -0.030 0.000 1.393 203 G CA -0.520 44.566 45.100 -0.023 0.000 0.796 203 G HN -0.043 nan 8.290 nan 0.000 0.494 204 V N 0.201 120.101 119.914 -0.023 0.000 2.760 204 V HA 0.654 4.774 4.120 0.000 0.000 0.309 204 V C -0.632 175.447 176.094 -0.023 0.000 1.077 204 V CA -0.692 61.595 62.300 -0.021 0.000 0.910 204 V CB 1.861 33.676 31.823 -0.013 0.000 1.008 204 V HN 0.824 nan 8.190 nan 0.000 0.424 205 L N 5.694 126.902 121.223 -0.024 0.000 2.305 205 L HA 0.720 5.060 4.340 0.000 0.000 0.284 205 L C -1.301 175.547 176.870 -0.036 0.000 1.013 205 L CA -0.238 54.581 54.840 -0.034 0.000 0.819 205 L CB 0.980 43.014 42.059 -0.040 0.000 1.227 205 L HN 0.568 nan 8.230 nan 0.000 0.417 206 L N 4.268 125.471 121.223 -0.035 0.000 2.354 206 L HA 0.607 4.947 4.340 0.000 0.000 0.264 206 L C -0.567 176.271 176.870 -0.053 0.000 1.008 206 L CA -0.546 54.270 54.840 -0.040 0.000 0.819 206 L CB 1.999 44.044 42.059 -0.022 0.000 1.339 206 L HN 0.739 nan 8.230 nan 0.000 0.420 207 N N -1.768 116.882 118.700 -0.083 0.000 3.234 207 N HA -0.035 4.705 4.740 0.000 0.000 0.237 207 N C 1.182 176.583 175.510 -0.181 0.000 1.372 207 N CA 0.364 53.339 53.050 -0.125 0.000 1.273 207 N CB -0.528 37.877 38.487 -0.136 0.000 0.973 207 N HN 0.516 nan 8.380 nan 0.000 0.898 208 T N -1.618 112.831 114.554 -0.176 0.000 2.778 208 T HA -0.065 4.285 4.350 0.000 0.000 0.269 208 T C 1.930 176.540 174.700 -0.149 0.000 1.050 208 T CA 1.736 63.725 62.100 -0.184 0.000 1.137 208 T CB -0.945 67.837 68.868 -0.143 0.000 0.860 208 T HN 0.527 nan 8.240 nan 0.000 0.468 209 A N 0.696 123.453 122.820 -0.105 0.000 1.978 209 A HA 0.047 4.367 4.320 0.000 0.000 0.220 209 A C 2.578 180.119 177.584 -0.071 0.000 1.170 209 A CA 1.928 53.922 52.037 -0.072 0.000 0.636 209 A CB -0.862 18.111 19.000 -0.045 0.000 0.810 209 A HN 0.499 nan 8.150 nan 0.000 0.448 210 V N -0.036 119.824 119.914 -0.090 0.000 2.403 210 V HA -0.118 4.002 4.120 0.000 0.000 0.239 210 V C 2.841 178.847 176.094 -0.145 0.000 1.041 210 V CA 1.835 64.101 62.300 -0.057 0.000 1.051 210 V CB -0.749 31.086 31.823 0.020 0.000 0.704 210 V HN 0.739 nan 8.190 nan 0.000 0.472 211 S N 1.285 116.733 115.700 -0.420 0.000 2.419 211 S HA -0.089 4.381 4.470 0.000 0.000 0.233 211 S C 1.832 176.217 174.600 -0.358 0.000 1.016 211 S CA 1.463 59.203 58.200 -0.766 0.000 0.974 211 S CB -0.639 61.811 63.200 -1.251 0.000 0.786 211 S HN 0.586 nan 8.310 nan 0.000 0.492 212 G N 0.699 109.357 108.800 -0.237 0.000 2.939 212 G HA2 0.531 4.491 3.960 0.000 0.000 0.210 212 G HA3 0.531 4.491 3.960 0.000 0.000 0.210 212 G C 0.449 175.294 174.900 -0.092 0.000 1.160 212 G CA 0.131 45.141 45.100 -0.150 0.000 0.770 212 G HN 0.798 nan 8.290 nan 0.000 0.543 213 A N 0.463 123.239 122.820 -0.074 0.000 2.346 213 A HA 0.377 4.697 4.320 0.000 0.000 0.252 213 A C 1.178 178.746 177.584 -0.026 0.000 1.089 213 A CA -0.002 52.012 52.037 -0.038 0.000 0.797 213 A CB 0.449 19.437 19.000 -0.020 0.000 1.047 213 A HN 0.116 nan 8.150 nan 0.000 0.494 214 D N -0.359 120.031 120.400 -0.017 0.000 2.178 214 D HA -0.063 4.578 4.640 0.000 0.000 0.202 214 D C -0.116 176.184 176.300 -0.000 0.000 0.974 214 D CA 1.512 55.505 54.000 -0.011 0.000 0.841 214 D CB 0.212 41.006 40.800 -0.009 0.000 0.953 214 D HN 0.552 nan 8.370 nan 0.000 0.478 215 D N -0.830 119.574 120.400 0.007 0.000 2.412 215 D HA 0.157 4.797 4.640 0.000 0.000 0.276 215 D C -1.950 174.370 176.300 0.034 0.000 1.196 215 D CA -2.058 51.953 54.000 0.018 0.000 0.905 215 D CB 1.566 42.374 40.800 0.013 0.000 1.081 215 D HN -0.187 nan 8.370 nan 0.000 0.502 216 P HA -0.153 nan 4.420 nan 0.000 0.216 216 P C 1.658 179.027 177.300 0.115 0.000 1.153 216 P CA 0.595 63.768 63.100 0.122 0.000 0.858 216 P CB 0.556 32.404 31.700 0.246 0.000 0.789 217 V N -0.259 119.697 119.914 0.070 0.000 2.295 217 V HA -0.201 3.919 4.120 0.000 0.000 0.246 217 V C 1.673 177.788 176.094 0.033 0.000 1.049 217 V CA 1.288 63.610 62.300 0.037 0.000 1.024 217 V CB -0.930 30.901 31.823 0.013 0.000 0.648 217 V HN 0.175 nan 8.190 nan 0.000 0.447 221 R N 0.939 121.458 120.500 0.031 0.000 2.092 221 R HA 0.226 4.566 4.340 0.000 0.000 0.231 221 R C 1.324 177.640 176.300 0.026 0.000 1.119 221 R CA 1.258 57.375 56.100 0.027 0.000 0.970 221 R CB -0.289 30.025 30.300 0.023 0.000 0.864 221 R HN 0.658 nan 8.270 nan 0.000 0.440 225 L N 1.768 123.009 121.223 0.030 0.000 2.046 225 L HA -0.023 4.317 4.340 0.000 0.000 0.208 225 L C 2.606 179.495 176.870 0.031 0.000 1.077 225 L CA 1.748 56.605 54.840 0.029 0.000 0.747 225 L CB -0.473 41.601 42.059 0.025 0.000 0.896 225 L HN 0.401 nan 8.230 nan 0.000 0.432 226 A N -0.177 122.661 122.820 0.029 0.000 1.902 226 A HA -0.145 4.175 4.320 0.000 0.000 0.217 226 A C 2.341 179.947 177.584 0.037 0.000 1.181 226 A CA 1.796 53.852 52.037 0.032 0.000 0.623 226 A CB -0.821 18.197 19.000 0.030 0.000 0.818 226 A HN 0.189 nan 8.150 nan 0.000 0.443 227 V N 0.237 120.171 119.914 0.033 0.000 2.407 227 V HA -0.260 3.860 4.120 0.000 0.000 0.248 227 V C 2.393 178.511 176.094 0.040 0.000 1.055 227 V CA 2.252 64.572 62.300 0.033 0.000 1.049 227 V CB -0.862 30.977 31.823 0.027 0.000 0.662 227 V HN 0.644 nan 8.190 nan 0.000 0.455 228 E N 0.438 120.663 120.200 0.041 0.000 2.072 228 E HA -0.162 4.188 4.350 0.000 0.000 0.191 228 E C 2.359 178.989 176.600 0.050 0.000 0.985 228 E CA 1.254 57.682 56.400 0.046 0.000 0.801 228 E CB -0.341 29.384 29.700 0.042 0.000 0.750 228 E HN 0.595 nan 8.360 nan 0.000 0.452 229 A N 1.411 124.258 122.820 0.045 0.000 1.877 229 A HA -0.110 4.210 4.320 0.000 0.000 0.216 229 A C 2.471 180.092 177.584 0.061 0.000 1.186 229 A CA 1.770 53.836 52.037 0.047 0.000 0.620 229 A CB -1.221 17.802 19.000 0.039 0.000 0.822 229 A HN 0.357 nan 8.150 nan 0.000 0.443 230 G N -0.595 108.243 108.800 0.064 0.000 2.422 230 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 230 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 230 G C 1.707 176.670 174.900 0.104 0.000 1.146 230 G CA 1.299 46.449 45.100 0.082 0.000 0.769 230 G HN 0.525 nan 8.290 nan 0.000 0.547 231 R N -0.093 120.461 120.500 0.089 0.000 2.075 231 R HA 0.085 4.425 4.340 0.000 0.000 0.232 231 R C 2.368 178.760 176.300 0.153 0.000 1.126 231 R CA 0.895 57.067 56.100 0.119 0.000 0.963 231 R CB -0.869 29.481 30.300 0.083 0.000 0.858 231 R HN 0.283 nan 8.270 nan 0.000 0.435 232 L N 0.259 121.544 121.223 0.103 0.000 2.046 232 L HA -0.081 4.259 4.340 0.000 0.000 0.208 232 L C 2.467 179.387 176.870 0.082 0.000 1.077 232 L CA 2.206 57.095 54.840 0.081 0.000 0.747 232 L CB -1.246 40.847 42.059 0.056 0.000 0.896 232 L HN 0.276 nan 8.230 nan 0.000 0.432 233 S N -1.731 114.025 115.700 0.094 0.000 2.368 233 S HA -0.281 4.189 4.470 0.000 0.000 0.225 233 S C 2.153 176.819 174.600 0.111 0.000 1.030 233 S CA 1.187 59.438 58.200 0.086 0.000 0.999 233 S CB -0.470 62.784 63.200 0.090 0.000 0.844 233 S HN 0.496 nan 8.310 nan 0.000 0.459 234 Y N 2.050 122.368 120.300 0.030 0.000 2.128 234 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 234 Y C 2.096 178.009 175.900 0.022 0.000 1.154 234 Y CA 2.328 60.445 58.100 0.028 0.000 1.149 234 Y CB -0.578 37.899 38.460 0.028 0.000 0.976 234 Y HN 0.417 nan 8.280 nan 0.000 0.505 235 E N -0.414 119.768 120.200 -0.030 0.000 2.152 235 E HA -0.086 4.264 4.350 0.000 0.000 0.192 235 E C 2.179 178.719 176.600 -0.100 0.000 0.983 235 E CA 0.760 57.094 56.400 -0.111 0.000 0.818 235 E CB -0.251 29.456 29.700 0.013 0.000 0.758 235 E HN 0.530 nan 8.360 nan 0.000 0.467 236 A N 0.843 123.635 122.820 -0.046 0.000 2.167 236 A HA 0.191 4.511 4.320 0.000 0.000 0.214 236 A C 1.378 178.933 177.584 -0.048 0.000 1.151 236 A CA 0.745 52.762 52.037 -0.034 0.000 0.735 236 A CB -0.417 18.581 19.000 -0.004 0.000 0.802 236 A HN 0.263 nan 8.150 nan 0.000 0.467 237 G N 0.633 109.388 108.800 -0.076 0.000 2.587 237 G HA2 -0.209 3.751 3.960 0.000 0.000 0.274 237 G HA3 -0.209 3.751 3.960 0.000 0.000 0.274 237 G C -0.061 174.820 174.900 -0.031 0.000 1.046 237 G CA 0.046 45.106 45.100 -0.068 0.000 1.308 237 G HN 1.187 nan 8.290 nan 0.000 0.529 238 R N 1.445 121.937 120.500 -0.013 0.000 2.827 238 R HA 0.548 4.888 4.340 0.000 0.000 0.269 238 R C 1.471 177.769 176.300 -0.003 0.000 1.048 238 R CA -0.090 56.012 56.100 0.003 0.000 1.173 238 R CB 0.628 30.942 30.300 0.023 0.000 1.070 238 R HN 1.023 nan 8.270 nan 0.000 0.498 239 I N -1.090 119.479 120.570 -0.003 0.000 2.779 239 I HA 0.305 4.475 4.170 0.000 0.000 0.285 239 I C -1.892 174.221 176.117 -0.006 0.000 1.134 239 I CA -2.268 59.028 61.300 -0.008 0.000 1.398 239 I CB 0.279 38.274 38.000 -0.008 0.000 1.404 239 I HN 0.601 nan 8.210 nan 0.000 0.587 240 P HA 0.289 nan 4.420 nan 0.000 0.279 240 P C -0.990 176.299 177.300 -0.018 0.000 1.282 240 P CA -0.554 62.538 63.100 -0.014 0.000 0.788 240 P CB 0.878 32.565 31.700 -0.021 0.000 1.139 241 L N 0.282 121.495 121.223 -0.017 0.000 2.290 241 L HA 0.322 4.662 4.340 0.000 0.000 0.284 241 L C 1.137 177.969 176.870 -0.063 0.000 1.078 241 L CA -0.112 54.718 54.840 -0.017 0.000 0.815 241 L CB -0.119 41.943 42.059 0.005 0.000 1.162 241 L HN 0.360 nan 8.230 nan 0.000 0.435 242 K N 2.732 123.068 120.400 -0.107 0.000 2.436 242 K HA 0.094 4.414 4.320 0.000 0.000 0.275 242 K C -0.527 175.857 176.600 -0.360 0.000 0.999 242 K CA -0.028 56.088 56.287 -0.285 0.000 0.980 242 K CB 0.419 32.653 32.500 -0.444 0.000 0.919 242 K HN 0.567 nan 8.250 nan 0.000 0.484 243 Q N 3.344 122.937 119.800 -0.346 0.000 2.368 243 Q HA 0.126 4.466 4.340 0.000 0.000 0.256 243 Q C -0.521 175.303 176.000 -0.292 0.000 0.980 243 Q CA -0.284 55.390 55.803 -0.216 0.000 0.887 243 Q CB 0.910 29.584 28.738 -0.106 0.000 1.221 243 Q HN 0.670 nan 8.270 nan 0.000 0.458 244 Y N 0.516 120.815 120.300 -0.001 0.000 2.509 244 Y HA 0.180 4.730 4.550 -0.000 0.000 0.270 244 Y C 1.610 177.510 175.900 0.000 0.000 1.103 244 Y CA 0.287 58.387 58.100 -0.001 0.000 1.278 244 Y CB 0.819 39.278 38.460 -0.002 0.000 1.087 244 Y HN 0.922 nan 8.280 nan 0.000 0.542 245 G N 1.828 110.707 108.800 0.132 0.000 2.246 245 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 245 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 245 G C 0.216 175.162 174.900 0.077 0.000 1.055 245 G CA 0.458 45.606 45.100 0.079 0.000 0.851 245 G HN 0.465 nan 8.290 nan 0.000 0.500 246 T N -3.891 110.716 114.554 0.087 0.000 2.897 246 T HA 0.781 5.131 4.350 0.000 0.000 0.278 246 T C 1.733 176.454 174.700 0.036 0.000 0.981 246 T CA 0.329 62.459 62.100 0.051 0.000 0.973 246 T CB 1.753 70.640 68.868 0.032 0.000 1.092 246 T HN 1.390 nan 8.240 nan 0.000 0.543 247 A N 0.796 123.628 122.820 0.021 0.000 2.070 247 A HA 0.012 4.332 4.320 0.000 0.000 0.220 247 A C 2.418 180.011 177.584 0.016 0.000 1.159 247 A CA 1.709 53.756 52.037 0.016 0.000 0.656 247 A CB -1.388 17.617 19.000 0.009 0.000 0.800 247 A HN 1.180 nan 8.150 nan 0.000 0.453 248 S N -1.236 114.473 115.700 0.016 0.000 2.555 248 S HA 0.103 4.573 4.470 0.000 0.000 0.230 248 S C 0.557 175.173 174.600 0.026 0.000 0.978 248 S CA 0.686 58.895 58.200 0.015 0.000 0.934 248 S CB -0.166 63.038 63.200 0.006 0.000 0.766 248 S HN 0.239 nan 8.310 nan 0.000 0.533 249 S N 3.121 118.841 115.700 0.034 0.000 2.158 249 S HA 0.410 4.880 4.470 0.000 0.000 0.160 249 S C -2.943 171.676 174.600 0.032 0.000 1.693 249 S CA -0.998 57.225 58.200 0.038 0.000 1.251 249 S CB 1.107 64.340 63.200 0.056 0.000 1.153 249 S HN 0.217 nan 8.310 nan 0.000 0.439 250 P HA 0.211 nan 4.420 nan 0.000 0.257 250 P C 0.955 178.268 177.300 0.021 0.000 1.189 250 P CA 1.164 64.277 63.100 0.021 0.000 0.780 250 P CB 0.057 31.768 31.700 0.019 0.000 0.772 251 G N 1.964 110.776 108.800 0.020 0.000 2.148 251 G HA2 -0.183 3.777 3.960 0.000 0.000 0.203 251 G HA3 -0.183 3.777 3.960 0.000 0.000 0.203 251 G C 0.030 174.941 174.900 0.018 0.000 0.993 251 G CA -0.032 45.079 45.100 0.018 0.000 0.661 251 G HN 0.545 nan 8.290 nan 0.000 0.518 252 E N 0.000 120.214 120.200 0.023 0.000 2.725 252 E HA 0.000 4.350 4.350 0.000 0.000 0.291 252 E CA 0.000 56.415 56.400 0.026 0.000 0.976 252 E CB 0.000 29.711 29.700 0.018 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440