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 2iir_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVLVINSGS SSIKYQLIEM EGEKVLCKGI AERIGIEGSR LVHRVGDEKH DATA SEQUENCE VIERELPDHE EALKLILNTL VDEKLGVIKD LKEIDAVGHR VVHGGERFKE DATA SEQUENCE SVLVDEEVLK AIEEVSPLAP LHNPANLMGI KAAMKLLPGV PNVAVFDTAF DATA SEQUENCE HQTIPQKAYL YAIPYEYYEK YKIRRYGFHG TSHRYVSKRA AEILGKKLEE DATA SEQUENCE LKIITCHIGN GASVAAVKYG KCVDTSMGFT PLEGLVMGTR SGDLDPAIPF DATA SEQUENCE FIMEKEGISP QEMYDILNKK SGVYGLSKGF SSDMRDIEEA ALKGDEWCKL DATA SEQUENCE VLEIYDYRIA KYIGAYAAAM NGVDAIVFTA GVGENSPITR EDVCSYLEFL DATA SEQUENCE GVKLDKQKNE ETIRGKEGII STPDSRVKVL VVPTNEELMI ARDTKEIVEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 R N 2.598 123.094 120.500 -0.007 0.000 2.337 2 R HA 0.653 4.993 4.340 -0.000 0.000 0.319 2 R C -1.236 175.055 176.300 -0.015 0.000 0.954 2 R CA -0.557 55.538 56.100 -0.008 0.000 0.840 2 R CB 1.900 32.197 30.300 -0.005 0.000 1.164 2 R HN 0.422 nan 8.270 nan 0.000 0.472 3 V N 4.730 124.633 119.914 -0.019 0.000 2.439 3 V HA 0.274 4.394 4.120 -0.000 0.000 0.282 3 V C -0.307 175.766 176.094 -0.034 0.000 1.039 3 V CA -0.862 61.419 62.300 -0.032 0.000 0.913 3 V CB 1.582 33.382 31.823 -0.039 0.000 0.983 3 V HN 0.500 nan 8.190 nan 0.000 0.460 4 L N 6.746 127.938 121.223 -0.051 0.000 2.257 4 L HA 0.559 4.899 4.340 -0.000 0.000 0.290 4 L C -0.341 176.471 176.870 -0.097 0.000 1.044 4 L CA 0.309 55.117 54.840 -0.053 0.000 0.810 4 L CB 1.318 43.337 42.059 -0.067 0.000 1.193 4 L HN 0.452 nan 8.230 nan 0.000 0.425 5 V N 7.073 126.948 119.914 -0.064 0.000 2.394 5 V HA 0.456 4.575 4.120 -0.000 0.000 0.282 5 V C 0.274 176.322 176.094 -0.076 0.000 1.031 5 V CA -0.342 61.898 62.300 -0.100 0.000 0.881 5 V CB 1.272 33.050 31.823 -0.075 0.000 0.982 5 V HN 0.645 nan 8.190 nan 0.000 0.451 6 I N 4.412 124.888 120.570 -0.156 0.000 2.569 6 I HA 0.463 4.633 4.170 -0.000 0.000 0.296 6 I C -0.120 175.985 176.117 -0.020 0.000 1.028 6 I CA -0.390 60.864 61.300 -0.077 0.000 1.082 6 I CB 1.977 39.886 38.000 -0.152 0.000 1.264 6 I HN 0.682 nan 8.210 nan 0.000 0.429 7 N N 4.092 122.817 118.700 0.041 0.000 2.609 7 N HA 0.234 4.974 4.740 -0.000 0.000 0.268 7 N C -1.343 174.223 175.510 0.093 0.000 1.106 7 N CA -0.351 52.731 53.050 0.054 0.000 0.823 7 N CB 1.068 39.572 38.487 0.029 0.000 1.263 7 N HN 0.590 nan 8.380 nan 0.000 0.533 8 S N 1.448 117.215 115.700 0.113 0.000 2.410 8 S HA 0.563 5.033 4.470 -0.000 0.000 0.304 8 S C 0.630 175.306 174.600 0.127 0.000 1.095 8 S CA -0.748 57.541 58.200 0.148 0.000 1.089 8 S CB 1.519 64.814 63.200 0.158 0.000 0.968 8 S HN 0.500 nan 8.310 nan 0.000 0.480 9 G N 1.418 110.314 108.800 0.161 0.000 2.511 9 G HA2 0.446 4.405 3.960 -0.000 0.000 0.316 9 G HA3 0.446 4.405 3.960 -0.000 0.000 0.316 9 G C 0.928 175.945 174.900 0.194 0.000 1.210 9 G CA -0.412 44.775 45.100 0.145 0.000 0.969 9 G HN 0.846 nan 8.290 nan 0.000 0.492 10 S N -1.068 114.695 115.700 0.105 0.000 2.402 10 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 10 S C 2.001 176.699 174.600 0.163 0.000 1.030 10 S CA 2.034 60.303 58.200 0.115 0.000 1.003 10 S CB -0.166 63.037 63.200 0.005 0.000 0.813 10 S HN 0.457 nan 8.310 nan 0.000 0.477 11 S N 0.328 116.084 115.700 0.093 0.000 2.540 11 S HA 0.402 4.872 4.470 -0.000 0.000 0.222 11 S C 0.221 174.807 174.600 -0.023 0.000 1.008 11 S CA 0.090 58.301 58.200 0.019 0.000 0.939 11 S CB 0.129 63.335 63.200 0.010 0.000 0.865 11 S HN 0.836 nan 8.310 nan 0.000 0.499 12 S N 0.240 115.959 115.700 0.031 0.000 2.547 12 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 12 S C -1.283 173.372 174.600 0.092 0.000 1.150 12 S CA -0.887 57.324 58.200 0.017 0.000 0.850 12 S CB 1.023 64.241 63.200 0.030 0.000 1.118 12 S HN 0.191 nan 8.310 nan 0.000 0.461 13 I N 2.248 122.869 120.570 0.085 0.000 2.378 13 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 13 I C -0.247 175.956 176.117 0.143 0.000 0.992 13 I CA -0.673 60.714 61.300 0.145 0.000 1.154 13 I CB 1.916 40.012 38.000 0.160 0.000 1.315 13 I HN 0.789 nan 8.210 nan 0.000 0.448 14 K N 6.504 126.974 120.400 0.116 0.000 2.324 14 K HA 0.637 4.956 4.320 -0.000 0.000 0.253 14 K C -1.521 175.127 176.600 0.080 0.000 0.932 14 K CA -0.765 55.555 56.287 0.056 0.000 0.799 14 K CB 1.866 34.354 32.500 -0.021 0.000 1.154 14 K HN 0.561 nan 8.250 nan 0.000 0.425 15 Y N -0.999 119.296 120.300 -0.008 0.000 2.576 15 Y HA 0.506 5.056 4.550 -0.000 0.000 0.346 15 Y C -1.092 174.798 175.900 -0.017 0.000 1.018 15 Y CA -1.146 56.938 58.100 -0.026 0.000 1.050 15 Y CB 1.948 40.387 38.460 -0.035 0.000 1.280 15 Y HN 0.586 nan 8.280 nan 0.000 0.474 16 Q N 2.103 121.968 119.800 0.109 0.000 2.389 16 Q HA 0.519 4.859 4.340 -0.000 0.000 0.277 16 Q C -2.041 174.027 176.000 0.114 0.000 1.082 16 Q CA -1.191 54.653 55.803 0.067 0.000 0.810 16 Q CB 3.401 32.128 28.738 -0.017 0.000 1.374 16 Q HN 0.793 nan 8.270 nan 0.000 0.422 17 L N 3.405 124.699 121.223 0.117 0.000 2.313 17 L HA 0.486 4.826 4.340 -0.000 0.000 0.273 17 L C -1.439 175.453 176.870 0.036 0.000 1.028 17 L CA -0.062 54.823 54.840 0.074 0.000 0.871 17 L CB 0.742 42.857 42.059 0.093 0.000 1.242 17 L HN 0.533 nan 8.230 nan 0.000 0.434 18 I N 3.781 124.357 120.570 0.010 0.000 2.353 18 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 18 I C 0.384 176.500 176.117 -0.003 0.000 0.992 18 I CA -0.446 60.853 61.300 -0.003 0.000 1.268 18 I CB 1.323 39.311 38.000 -0.020 0.000 1.387 18 I HN 0.470 nan 8.210 nan 0.000 0.478 19 E N 7.296 127.497 120.200 0.001 0.000 1.963 19 E HA 0.108 4.458 4.350 -0.000 0.000 0.274 19 E C 0.798 177.397 176.600 -0.002 0.000 1.061 19 E CA -0.373 56.027 56.400 0.001 0.000 0.847 19 E CB 0.755 30.457 29.700 0.004 0.000 1.083 19 E HN 0.567 nan 8.360 nan 0.000 0.402 20 M N 2.342 121.939 119.600 -0.005 0.000 2.255 20 M HA -0.206 4.274 4.480 -0.000 0.000 0.259 20 M C 1.269 177.569 176.300 -0.000 0.000 1.071 20 M CA 1.532 56.829 55.300 -0.005 0.000 1.074 20 M CB -0.489 32.108 32.600 -0.006 0.000 1.384 20 M HN 0.474 nan 8.290 nan 0.000 0.415 21 E N -0.832 119.369 120.200 0.001 0.000 2.112 21 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 21 E C 2.048 178.650 176.600 0.004 0.000 0.979 21 E CA 1.091 57.493 56.400 0.003 0.000 0.814 21 E CB -0.111 29.591 29.700 0.003 0.000 0.762 21 E HN 0.594 nan 8.360 nan 0.000 0.460 22 G N 0.156 108.958 108.800 0.004 0.000 2.986 22 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 22 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 22 G C 0.150 175.053 174.900 0.004 0.000 1.156 22 G CA -0.240 44.862 45.100 0.004 0.000 0.763 22 G HN 0.146 nan 8.290 nan 0.000 0.547 23 E N -0.532 119.669 120.200 0.002 0.000 2.360 23 E HA -0.184 4.166 4.350 -0.000 0.000 0.238 23 E C -0.168 176.431 176.600 -0.003 0.000 1.186 23 E CA 0.562 56.962 56.400 -0.001 0.000 0.719 23 E CB -0.798 28.905 29.700 0.004 0.000 1.236 23 E HN 0.458 nan 8.360 nan 0.000 0.386 24 K N 0.081 120.480 120.400 -0.001 0.000 2.159 24 K HA 0.407 4.727 4.320 -0.000 0.000 0.266 24 K C -0.220 176.379 176.600 -0.001 0.000 0.975 24 K CA -0.648 55.638 56.287 -0.001 0.000 0.865 24 K CB 1.936 34.438 32.500 0.003 0.000 1.087 24 K HN -0.133 nan 8.250 nan 0.000 0.446 25 V N 5.739 125.651 119.914 -0.003 0.000 2.405 25 V HA -0.028 4.091 4.120 -0.000 0.000 0.264 25 V C 0.969 177.071 176.094 0.013 0.000 1.048 25 V CA 0.017 62.317 62.300 0.001 0.000 0.966 25 V CB 0.699 32.516 31.823 -0.011 0.000 1.015 25 V HN 0.701 nan 8.190 nan 0.000 0.477 26 L N 5.547 126.788 121.223 0.029 0.000 2.109 26 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 26 L C 0.956 177.863 176.870 0.061 0.000 1.086 26 L CA 1.262 56.126 54.840 0.040 0.000 0.760 26 L CB -0.450 41.636 42.059 0.045 0.000 0.910 26 L HN 0.946 nan 8.230 nan 0.000 0.437 27 C N -2.681 116.676 119.300 0.095 0.000 3.312 27 C HA 0.680 5.139 4.460 -0.000 0.000 0.332 27 C C -0.756 174.313 174.990 0.131 0.000 1.340 27 C CA -1.411 57.687 59.018 0.132 0.000 1.265 27 C CB 1.584 29.492 27.740 0.280 0.000 1.563 27 C HN 0.447 nan 8.230 nan 0.000 0.471 28 K N 1.553 121.986 120.400 0.056 0.000 2.522 28 K HA 0.971 5.290 4.320 -0.000 0.000 0.275 28 K C -0.351 176.019 176.600 -0.383 0.000 1.006 28 K CA -0.006 56.170 56.287 -0.184 0.000 0.890 28 K CB 1.812 34.213 32.500 -0.165 0.000 1.475 28 K HN 2.296 nan 8.250 nan 0.000 0.441 29 G N 0.241 108.459 108.800 -0.969 0.000 2.340 29 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 29 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 29 G C -2.086 172.435 174.900 -0.632 0.000 1.291 29 G CA -0.754 43.923 45.100 -0.705 0.000 0.841 29 G HN 0.733 nan 8.290 nan 0.000 0.500 30 I N -0.167 120.304 120.570 -0.164 0.000 2.644 30 I HA 0.674 4.844 4.170 -0.000 0.000 0.291 30 I C -0.397 175.784 176.117 0.106 0.000 1.180 30 I CA -1.091 60.206 61.300 -0.005 0.000 1.040 30 I CB 1.924 39.908 38.000 -0.026 0.000 1.255 30 I HN 0.987 nan 8.210 nan 0.000 0.422 31 A N 6.719 129.617 122.820 0.130 0.000 2.260 31 A HA 0.542 4.862 4.320 -0.000 0.000 0.312 31 A C -0.410 177.188 177.584 0.022 0.000 1.321 31 A CA -0.300 51.782 52.037 0.075 0.000 0.928 31 A CB 0.331 19.366 19.000 0.058 0.000 1.158 31 A HN 0.797 nan 8.150 nan 0.000 0.542 32 E N 0.954 121.161 120.200 0.012 0.000 2.227 32 E HA 0.509 4.858 4.350 -0.000 0.000 0.268 32 E C -0.260 176.327 176.600 -0.021 0.000 0.990 32 E CA -0.857 55.541 56.400 -0.003 0.000 0.856 32 E CB 0.860 30.562 29.700 0.005 0.000 1.159 32 E HN 0.634 nan 8.360 nan 0.000 0.401 33 R N 0.904 121.389 120.500 -0.025 0.000 3.525 33 R HA -0.203 4.137 4.340 -0.000 0.000 0.276 33 R C -0.402 175.868 176.300 -0.049 0.000 1.116 33 R CA 0.155 56.237 56.100 -0.029 0.000 0.745 33 R CB -2.057 28.232 30.300 -0.018 0.000 1.185 33 R HN 0.532 nan 8.270 nan 0.000 0.454 34 I N 0.502 121.020 120.570 -0.087 0.000 2.668 34 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 34 I C 1.759 177.821 176.117 -0.091 0.000 1.168 34 I CA 1.669 62.891 61.300 -0.130 0.000 1.424 34 I CB 0.581 38.407 38.000 -0.290 0.000 1.377 34 I HN 0.577 nan 8.210 nan 0.000 0.560 35 G N 5.799 114.561 108.800 -0.063 0.000 2.336 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.233 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.233 35 G C 0.307 175.193 174.900 -0.023 0.000 1.053 35 G CA -0.202 44.877 45.100 -0.034 0.000 0.625 35 G HN 0.512 nan 8.290 nan 0.000 0.511 36 I N 1.250 121.805 120.570 -0.025 0.000 2.934 36 I HA 0.488 4.657 4.170 -0.000 0.000 0.315 36 I C 0.865 176.973 176.117 -0.016 0.000 0.997 36 I CA -0.807 60.483 61.300 -0.017 0.000 1.184 36 I CB 1.040 39.031 38.000 -0.015 0.000 1.400 36 I HN 0.242 nan 8.210 nan 0.000 0.549 37 E N 1.351 121.544 120.200 -0.012 0.000 2.390 37 E HA 0.259 4.609 4.350 -0.000 0.000 0.261 37 E C 0.605 177.199 176.600 -0.009 0.000 1.076 37 E CA 0.578 56.972 56.400 -0.010 0.000 0.905 37 E CB 0.642 30.338 29.700 -0.007 0.000 0.984 37 E HN 0.809 nan 8.360 nan 0.000 0.427 38 G N 2.916 111.712 108.800 -0.007 0.000 2.295 38 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 38 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 38 G C 0.019 174.915 174.900 -0.006 0.000 1.055 38 G CA 0.459 45.556 45.100 -0.005 0.000 0.922 38 G HN 0.649 nan 8.290 nan 0.000 0.503 39 S N -0.759 114.934 115.700 -0.011 0.000 2.579 39 S HA 0.731 5.201 4.470 -0.000 0.000 0.275 39 S C 0.421 175.018 174.600 -0.006 0.000 1.345 39 S CA 0.477 58.668 58.200 -0.014 0.000 1.031 39 S CB 1.612 64.796 63.200 -0.027 0.000 0.892 39 S HN 1.526 nan 8.310 nan 0.000 0.529 40 R N 0.019 120.519 120.500 -0.000 0.000 2.712 40 R HA 0.684 5.023 4.340 -0.000 0.000 0.272 40 R C -2.116 174.201 176.300 0.028 0.000 1.032 40 R CA -1.141 54.967 56.100 0.014 0.000 0.874 40 R CB 0.777 31.089 30.300 0.019 0.000 1.256 40 R HN 0.561 nan 8.270 nan 0.000 0.468 41 L N 1.398 122.650 121.223 0.048 0.000 2.325 41 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 41 L C -1.420 175.518 176.870 0.114 0.000 1.004 41 L CA -0.661 54.229 54.840 0.085 0.000 0.823 41 L CB 2.159 44.266 42.059 0.079 0.000 1.236 41 L HN 0.536 nan 8.230 nan 0.000 0.415 42 V N 5.452 125.435 119.914 0.115 0.000 2.350 42 V HA 0.348 4.468 4.120 -0.000 0.000 0.276 42 V C -0.449 175.755 176.094 0.184 0.000 1.028 42 V CA -0.380 61.988 62.300 0.114 0.000 0.860 42 V CB 0.947 32.799 31.823 0.047 0.000 0.990 42 V HN 0.796 nan 8.190 nan 0.000 0.453 43 H N 6.097 125.229 119.070 0.103 0.000 2.658 43 H HA 0.585 5.141 4.556 -0.000 0.000 0.337 43 H C -0.530 174.873 175.328 0.126 0.000 1.009 43 H CA -1.015 55.120 56.048 0.146 0.000 1.231 43 H CB 1.106 30.997 29.762 0.216 0.000 1.508 43 H HN 0.566 nan 8.280 nan 0.000 0.517 44 R N 4.002 124.485 120.500 -0.030 0.000 2.343 44 R HA 0.361 4.700 4.340 -0.000 0.000 0.320 44 R C -1.099 175.091 176.300 -0.183 0.000 0.956 44 R CA -0.766 55.260 56.100 -0.122 0.000 0.836 44 R CB 2.163 32.419 30.300 -0.073 0.000 1.151 44 R HN 0.248 nan 8.270 nan 0.000 0.450 45 V N 3.784 123.592 119.914 -0.177 0.000 2.320 45 V HA 0.431 4.551 4.120 -0.000 0.000 0.268 45 V C 0.905 176.969 176.094 -0.051 0.000 1.021 45 V CA 0.079 62.316 62.300 -0.106 0.000 0.813 45 V CB 0.432 32.190 31.823 -0.108 0.000 1.054 45 V HN 1.114 nan 8.190 nan 0.000 0.444 46 G N 4.503 113.278 108.800 -0.041 0.000 2.543 46 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.286 46 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.286 46 G C 0.523 175.395 174.900 -0.046 0.000 1.153 46 G CA 0.728 45.808 45.100 -0.033 0.000 0.968 46 G HN 0.530 nan 8.290 nan 0.000 0.544 47 D N 2.090 122.463 120.400 -0.044 0.000 2.183 47 D HA 0.142 4.782 4.640 -0.000 0.000 0.203 47 D C 1.314 177.561 176.300 -0.087 0.000 0.969 47 D CA 1.254 55.221 54.000 -0.055 0.000 0.842 47 D CB -0.089 40.685 40.800 -0.042 0.000 0.957 47 D HN 0.683 nan 8.370 nan 0.000 0.484 48 E N 0.772 120.908 120.200 -0.106 0.000 2.338 48 E HA 0.207 4.557 4.350 -0.000 0.000 0.272 48 E C 0.093 176.524 176.600 -0.282 0.000 1.029 48 E CA -0.125 56.145 56.400 -0.217 0.000 0.872 48 E CB 1.273 30.865 29.700 -0.181 0.000 1.015 48 E HN -0.102 nan 8.360 nan 0.000 0.417 49 K N 3.324 123.502 120.400 -0.370 0.000 2.483 49 K HA 0.191 4.511 4.320 -0.000 0.000 0.256 49 K C -1.255 175.129 176.600 -0.360 0.000 0.961 49 K CA -0.560 55.571 56.287 -0.261 0.000 0.873 49 K CB 0.655 33.073 32.500 -0.138 0.000 1.107 49 K HN 0.540 nan 8.250 nan 0.000 0.432 50 H N 2.636 121.700 119.070 -0.010 0.000 2.476 50 H HA 0.264 4.820 4.556 -0.000 0.000 0.328 50 H C -0.719 174.646 175.328 0.062 0.000 1.073 50 H CA -0.759 55.306 56.048 0.029 0.000 1.229 50 H CB 1.886 31.677 29.762 0.049 0.000 1.432 50 H HN 0.198 nan 8.280 nan 0.000 0.477 51 V N 6.040 126.040 119.914 0.143 0.000 2.370 51 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 51 V C 0.382 176.534 176.094 0.096 0.000 1.029 51 V CA -0.443 61.916 62.300 0.099 0.000 0.870 51 V CB 0.990 32.843 31.823 0.051 0.000 0.984 51 V HN 0.566 nan 8.190 nan 0.000 0.451 52 I N 5.010 125.633 120.570 0.087 0.000 2.355 52 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 52 I C 0.089 176.228 176.117 0.037 0.000 0.999 52 I CA -0.603 60.732 61.300 0.058 0.000 1.163 52 I CB 1.484 39.515 38.000 0.052 0.000 1.316 52 I HN 0.505 nan 8.210 nan 0.000 0.454 53 E N 7.414 127.630 120.200 0.026 0.000 2.259 53 E HA 0.503 4.853 4.350 -0.000 0.000 0.281 53 E C -0.462 176.143 176.600 0.008 0.000 1.027 53 E CA -0.283 56.126 56.400 0.015 0.000 0.838 53 E CB 2.289 31.997 29.700 0.013 0.000 1.066 53 E HN 0.513 nan 8.360 nan 0.000 0.401 54 R N 1.829 122.330 120.500 0.003 0.000 2.739 54 R HA 0.076 4.416 4.340 -0.000 0.000 0.266 54 R C -1.236 175.059 176.300 -0.009 0.000 1.044 54 R CA -0.515 55.583 56.100 -0.004 0.000 0.885 54 R CB 1.272 31.568 30.300 -0.006 0.000 1.260 54 R HN 0.448 nan 8.270 nan 0.000 0.477 55 E N 2.792 122.985 120.200 -0.011 0.000 2.299 55 E HA 0.152 4.502 4.350 -0.000 0.000 0.272 55 E C -0.709 175.879 176.600 -0.020 0.000 1.043 55 E CA 0.250 56.641 56.400 -0.014 0.000 0.895 55 E CB 0.673 30.366 29.700 -0.012 0.000 1.011 55 E HN 0.248 nan 8.360 nan 0.000 0.432 56 L N 6.777 127.983 121.223 -0.028 0.000 2.417 56 L HA 0.254 4.594 4.340 -0.000 0.000 0.259 56 L C -1.689 175.154 176.870 -0.046 0.000 1.023 56 L CA -1.590 53.226 54.840 -0.040 0.000 0.901 56 L CB 1.363 43.390 42.059 -0.053 0.000 1.227 56 L HN 0.422 nan 8.230 nan 0.000 0.454 57 P HA -0.075 nan 4.420 nan 0.000 0.220 57 P C -0.261 177.024 177.300 -0.025 0.000 1.152 57 P CA 1.115 64.201 63.100 -0.023 0.000 0.812 57 P CB 0.241 31.934 31.700 -0.011 0.000 0.792 58 D N -2.866 117.518 120.400 -0.027 0.000 2.752 58 D HA 0.060 4.700 4.640 -0.000 0.000 0.313 58 D C 0.665 176.944 176.300 -0.035 0.000 1.225 58 D CA -0.728 53.270 54.000 -0.003 0.000 0.976 58 D CB -0.118 40.720 40.800 0.064 0.000 1.443 58 D HN -0.182 nan 8.370 nan 0.000 0.515 59 H N -0.606 118.464 119.070 0.000 0.000 2.423 59 H HA 0.027 4.583 4.556 -0.000 0.000 0.297 59 H C 1.639 176.967 175.328 -0.001 0.000 1.075 59 H CA 1.936 57.987 56.048 0.005 0.000 1.342 59 H CB 0.264 30.031 29.762 0.009 0.000 1.395 59 H HN 0.594 nan 8.280 nan 0.000 0.530 60 E N 0.682 120.949 120.200 0.111 0.000 2.017 60 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 60 E C 1.696 178.305 176.600 0.016 0.000 0.997 60 E CA 1.049 57.480 56.400 0.051 0.000 0.804 60 E CB 0.200 29.921 29.700 0.034 0.000 0.757 60 E HN 0.326 nan 8.360 nan 0.000 0.448 61 E N 0.273 120.476 120.200 0.005 0.000 2.171 61 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 61 E C 1.776 178.360 176.600 -0.026 0.000 0.997 61 E CA 1.064 57.456 56.400 -0.014 0.000 0.810 61 E CB -0.368 29.323 29.700 -0.015 0.000 0.738 61 E HN 0.405 nan 8.360 nan 0.000 0.467 62 A N 0.752 123.554 122.820 -0.030 0.000 1.873 62 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 62 A C 2.219 179.778 177.584 -0.041 0.000 1.186 62 A CA 1.163 53.174 52.037 -0.043 0.000 0.616 62 A CB -0.554 18.402 19.000 -0.073 0.000 0.823 62 A HN 0.266 nan 8.150 nan 0.000 0.442 63 L N -0.087 121.124 121.223 -0.020 0.000 2.141 63 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 63 L C 2.190 179.013 176.870 -0.078 0.000 1.094 63 L CA 2.383 57.197 54.840 -0.042 0.000 0.763 63 L CB -0.605 41.455 42.059 0.000 0.000 0.908 63 L HN 0.455 nan 8.230 nan 0.000 0.437 64 K N -0.761 119.606 120.400 -0.054 0.000 2.001 64 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 64 K C 2.131 178.680 176.600 -0.085 0.000 1.050 64 K CA 2.149 58.400 56.287 -0.061 0.000 0.934 64 K CB -0.507 31.969 32.500 -0.040 0.000 0.718 64 K HN 0.293 nan 8.250 nan 0.000 0.443 65 L N 1.451 122.627 121.223 -0.078 0.000 2.081 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 65 L C 1.917 178.698 176.870 -0.148 0.000 1.080 65 L CA 1.636 56.423 54.840 -0.088 0.000 0.754 65 L CB -0.292 41.730 42.059 -0.060 0.000 0.893 65 L HN 0.313 nan 8.230 nan 0.000 0.433 66 I N -1.273 119.177 120.570 -0.201 0.000 2.142 66 I HA -0.342 3.828 4.170 -0.000 0.000 0.240 66 I C 2.388 178.278 176.117 -0.377 0.000 1.078 66 I CA 1.525 62.591 61.300 -0.389 0.000 1.343 66 I CB -0.411 37.272 38.000 -0.527 0.000 1.046 66 I HN 0.241 nan 8.210 nan 0.000 0.405 67 L N 0.444 121.512 121.223 -0.258 0.000 2.012 67 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 67 L C 2.426 179.204 176.870 -0.153 0.000 1.073 67 L CA 1.356 56.080 54.840 -0.193 0.000 0.748 67 L CB -0.887 41.095 42.059 -0.128 0.000 0.891 67 L HN 0.345 nan 8.230 nan 0.000 0.431 68 N N -0.150 118.474 118.700 -0.127 0.000 2.061 68 N HA -0.188 4.552 4.740 -0.000 0.000 0.193 68 N C 1.845 177.292 175.510 -0.104 0.000 1.030 68 N CA 2.281 55.274 53.050 -0.096 0.000 0.856 68 N CB -0.512 37.929 38.487 -0.077 0.000 1.023 68 N HN 0.491 nan 8.380 nan 0.000 0.424 69 T N -1.114 113.350 114.554 -0.150 0.000 3.088 69 T HA 0.147 4.497 4.350 -0.000 0.000 0.259 69 T C 2.024 176.632 174.700 -0.153 0.000 1.122 69 T CA 0.118 62.129 62.100 -0.148 0.000 1.095 69 T CB -0.253 68.512 68.868 -0.171 0.000 0.930 69 T HN 0.088 nan 8.240 nan 0.000 0.508 70 L N 0.364 121.472 121.223 -0.190 0.000 2.275 70 L HA 0.045 4.385 4.340 -0.000 0.000 0.215 70 L C 2.300 179.147 176.870 -0.038 0.000 1.119 70 L CA 0.653 55.428 54.840 -0.107 0.000 0.790 70 L CB -0.160 41.816 42.059 -0.140 0.000 0.919 70 L HN 0.249 nan 8.230 nan 0.000 0.443 71 V N -1.983 117.901 119.914 -0.050 0.000 3.307 71 V HA -0.007 4.113 4.120 -0.000 0.000 0.244 71 V C 0.426 176.506 176.094 -0.023 0.000 1.196 71 V CA -0.104 62.177 62.300 -0.031 0.000 1.132 71 V CB 0.316 32.115 31.823 -0.039 0.000 0.875 71 V HN 0.328 nan 8.190 nan 0.000 0.468 72 D N 2.082 122.464 120.400 -0.030 0.000 2.581 72 D HA -0.143 4.497 4.640 -0.000 0.000 0.238 72 D C 1.179 177.469 176.300 -0.018 0.000 1.145 72 D CA 0.436 54.420 54.000 -0.026 0.000 0.866 72 D CB 0.530 41.310 40.800 -0.033 0.000 1.151 72 D HN 0.663 nan 8.370 nan 0.000 0.500 73 E N 2.826 123.016 120.200 -0.017 0.000 2.365 73 E HA -0.010 4.340 4.350 -0.000 0.000 0.188 73 E C 0.490 177.079 176.600 -0.019 0.000 1.102 73 E CA -0.150 56.243 56.400 -0.013 0.000 0.927 73 E CB 0.252 29.945 29.700 -0.010 0.000 1.073 73 E HN 0.302 nan 8.360 nan 0.000 0.467 74 K N 0.377 120.757 120.400 -0.033 0.000 2.286 74 K HA 0.195 4.515 4.320 -0.000 0.000 0.203 74 K C 1.526 178.070 176.600 -0.094 0.000 1.078 74 K CA 0.448 56.703 56.287 -0.052 0.000 0.957 74 K CB 0.371 32.837 32.500 -0.056 0.000 1.018 74 K HN 0.203 nan 8.250 nan 0.000 0.484 75 L N 0.678 121.834 121.223 -0.110 0.000 2.769 75 L HA 0.309 4.649 4.340 -0.000 0.000 0.240 75 L C 1.027 177.933 176.870 0.060 0.000 1.163 75 L CA -0.480 54.267 54.840 -0.155 0.000 0.962 75 L CB 0.610 42.544 42.059 -0.207 0.000 1.258 75 L HN -0.026 nan 8.230 nan 0.000 0.513 76 G N -0.589 108.235 108.800 0.040 0.000 2.531 76 G HA2 0.464 4.424 3.960 -0.000 0.000 0.313 76 G HA3 0.464 4.424 3.960 -0.000 0.000 0.313 76 G C 0.219 175.159 174.900 0.067 0.000 1.238 76 G CA -0.196 44.947 45.100 0.071 0.000 0.994 76 G HN -0.176 nan 8.290 nan 0.000 0.493 77 V N -0.519 119.431 119.914 0.061 0.000 3.283 77 V HA 0.247 4.367 4.120 -0.000 0.000 0.265 77 V C -0.055 176.057 176.094 0.030 0.000 1.672 77 V CA 0.277 62.609 62.300 0.054 0.000 1.020 77 V CB -0.112 31.765 31.823 0.090 0.000 0.854 77 V HN 0.654 nan 8.190 nan 0.000 0.408 78 I N -3.401 117.180 120.570 0.019 0.000 2.686 78 I HA 0.522 4.692 4.170 -0.000 0.000 0.295 78 I C 0.791 176.907 176.117 -0.002 0.000 1.114 78 I CA -0.725 60.579 61.300 0.006 0.000 1.038 78 I CB 2.092 40.093 38.000 0.000 0.000 1.238 78 I HN -0.216 nan 8.210 nan 0.000 0.420 79 K N 1.693 122.092 120.400 -0.003 0.000 2.026 79 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 79 K C -0.236 176.358 176.600 -0.010 0.000 1.048 79 K CA 1.472 57.756 56.287 -0.006 0.000 0.929 79 K CB -0.157 32.340 32.500 -0.004 0.000 0.713 79 K HN 0.672 nan 8.250 nan 0.000 0.439 80 D N -0.980 119.413 120.400 -0.012 0.000 2.506 80 D HA 0.238 4.877 4.640 -0.000 0.000 0.254 80 D C 0.731 177.018 176.300 -0.020 0.000 1.089 80 D CA -0.477 53.514 54.000 -0.015 0.000 1.050 80 D CB 1.260 42.053 40.800 -0.012 0.000 1.221 80 D HN -0.175 nan 8.370 nan 0.000 0.589 81 L N 0.343 121.552 121.223 -0.023 0.000 2.529 81 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 81 L C 1.927 178.783 176.870 -0.022 0.000 1.113 81 L CA 0.375 55.198 54.840 -0.028 0.000 0.861 81 L CB 0.028 42.067 42.059 -0.033 0.000 1.012 81 L HN 0.273 nan 8.230 nan 0.000 0.461 82 K N 0.203 120.593 120.400 -0.017 0.000 2.365 82 K HA -0.120 4.200 4.320 -0.000 0.000 0.199 82 K C 1.702 178.295 176.600 -0.011 0.000 1.045 82 K CA 0.639 56.919 56.287 -0.013 0.000 0.962 82 K CB 0.285 32.779 32.500 -0.010 0.000 0.759 82 K HN 0.257 nan 8.250 nan 0.000 0.469 83 E N 0.542 120.734 120.200 -0.012 0.000 2.153 83 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 83 E C 0.457 177.050 176.600 -0.011 0.000 0.988 83 E CA 0.698 57.092 56.400 -0.010 0.000 0.811 83 E CB -0.090 29.605 29.700 -0.009 0.000 0.746 83 E HN 0.350 nan 8.360 nan 0.000 0.466 84 I N 3.200 123.760 120.570 -0.017 0.000 2.576 84 I HA -0.083 4.087 4.170 -0.000 0.000 0.288 84 I C 1.179 177.286 176.117 -0.016 0.000 1.126 84 I CA 0.116 61.404 61.300 -0.020 0.000 1.362 84 I CB 0.317 38.299 38.000 -0.030 0.000 1.419 84 I HN -0.145 nan 8.210 nan 0.000 0.533 85 D N 5.542 125.934 120.400 -0.014 0.000 2.249 85 D HA 0.144 4.783 4.640 -0.000 0.000 0.205 85 D C 0.611 176.905 176.300 -0.010 0.000 0.962 85 D CA 0.684 54.678 54.000 -0.010 0.000 0.860 85 D CB 0.608 41.404 40.800 -0.007 0.000 0.955 85 D HN 0.639 nan 8.370 nan 0.000 0.505 86 A N -0.278 122.532 122.820 -0.017 0.000 2.601 86 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 86 A C -1.552 176.010 177.584 -0.037 0.000 1.075 86 A CA -0.564 51.462 52.037 -0.018 0.000 0.671 86 A CB 1.550 20.541 19.000 -0.015 0.000 1.277 86 A HN -0.123 nan 8.150 nan 0.000 0.417 87 V N 0.609 120.498 119.914 -0.041 0.000 2.531 87 V HA 0.707 4.826 4.120 -0.000 0.000 0.301 87 V C 0.545 176.544 176.094 -0.158 0.000 1.034 87 V CA 0.001 62.233 62.300 -0.112 0.000 0.865 87 V CB 1.754 33.521 31.823 -0.094 0.000 0.995 87 V HN 1.449 nan 8.190 nan 0.000 0.424 88 G N 2.935 111.592 108.800 -0.237 0.000 2.370 88 G HA2 0.605 4.565 3.960 -0.000 0.000 0.317 88 G HA3 0.605 4.565 3.960 -0.000 0.000 0.317 88 G C -0.702 173.992 174.900 -0.343 0.000 1.162 88 G CA -0.356 44.621 45.100 -0.205 0.000 0.922 88 G HN 0.693 nan 8.290 nan 0.000 0.454 89 H N 1.546 120.545 119.070 -0.119 0.000 2.457 89 H HA 0.317 4.873 4.556 -0.000 0.000 0.335 89 H C -0.204 175.021 175.328 -0.172 0.000 1.115 89 H CA -0.571 55.402 56.048 -0.126 0.000 1.219 89 H CB 2.395 32.073 29.762 -0.139 0.000 1.471 89 H HN 0.450 nan 8.280 nan 0.000 0.491 90 R N 2.783 123.272 120.500 -0.018 0.000 2.248 90 R HA 0.277 4.617 4.340 -0.000 0.000 0.328 90 R C -1.224 175.041 176.300 -0.059 0.000 1.067 90 R CA -0.409 55.655 56.100 -0.059 0.000 0.924 90 R CB 0.147 30.434 30.300 -0.022 0.000 1.013 90 R HN 0.276 nan 8.270 nan 0.000 0.454 91 V N 6.352 126.176 119.914 -0.151 0.000 2.384 91 V HA 0.088 4.208 4.120 -0.000 0.000 0.287 91 V C 1.288 177.424 176.094 0.070 0.000 1.020 91 V CA -0.510 61.744 62.300 -0.077 0.000 0.850 91 V CB 1.583 33.270 31.823 -0.226 0.000 0.987 91 V HN 0.731 nan 8.190 nan 0.000 0.436 92 V N 3.439 123.425 119.914 0.120 0.000 2.233 92 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 92 V C 0.960 177.216 176.094 0.271 0.000 1.050 92 V CA 1.702 64.094 62.300 0.152 0.000 1.010 92 V CB -0.378 31.477 31.823 0.054 0.000 0.637 92 V HN 0.838 nan 8.190 nan 0.000 0.444 93 H N -0.999 118.205 119.070 0.225 0.000 2.505 93 H HA 0.468 5.024 4.556 -0.000 0.000 0.338 93 H C 0.672 176.092 175.328 0.154 0.000 1.057 93 H CA 0.333 56.484 56.048 0.172 0.000 1.202 93 H CB 1.709 31.525 29.762 0.090 0.000 1.466 93 H HN 0.170 nan 8.280 nan 0.000 0.499 94 G N 2.261 111.203 108.800 0.237 0.000 2.939 94 G HA2 0.303 4.263 3.960 -0.000 0.000 0.216 94 G HA3 0.303 4.263 3.960 -0.000 0.000 0.216 94 G C 0.782 175.701 174.900 0.031 0.000 1.125 94 G CA 0.411 45.466 45.100 -0.076 0.000 0.766 94 G HN 1.013 nan 8.290 nan 0.000 0.541 95 G N 0.734 109.607 108.800 0.122 0.000 2.601 95 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 95 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 95 G C 0.614 175.523 174.900 0.015 0.000 1.289 95 G CA 0.360 45.410 45.100 -0.083 0.000 0.920 95 G HN 0.289 nan 8.290 nan 0.000 0.571 96 E N 0.159 120.395 120.200 0.060 0.000 2.371 96 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 96 E C 2.757 179.308 176.600 -0.082 0.000 1.012 96 E CA 0.579 57.006 56.400 0.046 0.000 0.860 96 E CB 0.077 29.826 29.700 0.081 0.000 0.811 96 E HN 0.471 nan 8.360 nan 0.000 0.502 97 R N 0.264 120.643 120.500 -0.202 0.000 2.075 97 R HA -0.065 4.274 4.340 -0.000 0.000 0.230 97 R C 0.304 176.345 176.300 -0.431 0.000 1.140 97 R CA 0.939 56.788 56.100 -0.417 0.000 0.928 97 R CB -0.204 29.623 30.300 -0.787 0.000 0.834 97 R HN -0.017 nan 8.270 nan 0.000 0.429 98 F N 2.075 121.857 119.950 -0.280 0.000 2.405 98 F HA 0.167 4.693 4.527 -0.000 0.000 0.358 98 F C 1.133 176.814 175.800 -0.197 0.000 1.151 98 F CA -0.170 57.617 58.000 -0.356 0.000 1.161 98 F CB 0.990 39.371 39.000 -1.033 0.000 1.245 98 F HN -0.155 nan 8.300 nan 0.000 0.545 99 K N 2.469 122.918 120.400 0.081 0.000 2.305 99 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 99 K C 0.354 177.041 176.600 0.144 0.000 1.047 99 K CA 0.582 56.918 56.287 0.082 0.000 0.976 99 K CB 0.297 32.829 32.500 0.053 0.000 0.765 99 K HN 0.743 nan 8.250 nan 0.000 0.474 100 E N -0.224 120.101 120.200 0.208 0.000 2.445 100 E HA 0.275 4.625 4.350 -0.000 0.000 0.279 100 E C -1.195 175.586 176.600 0.303 0.000 1.018 100 E CA -0.805 55.729 56.400 0.223 0.000 0.816 100 E CB 0.916 30.710 29.700 0.157 0.000 1.356 100 E HN -0.217 nan 8.360 nan 0.000 0.462 101 S N 0.192 116.022 115.700 0.218 0.000 2.558 101 S HA 0.258 4.728 4.470 -0.000 0.000 0.287 101 S C -0.057 174.639 174.600 0.159 0.000 1.321 101 S CA -0.362 57.927 58.200 0.148 0.000 1.048 101 S CB 0.512 63.732 63.200 0.034 0.000 0.844 101 S HN 0.376 nan 8.310 nan 0.000 0.512 102 V N 2.777 122.766 119.914 0.124 0.000 2.876 102 V HA 0.382 4.501 4.120 -0.000 0.000 0.312 102 V C -0.376 175.753 176.094 0.058 0.000 1.085 102 V CA -1.060 61.324 62.300 0.140 0.000 0.945 102 V CB 1.870 33.849 31.823 0.260 0.000 1.017 102 V HN 0.758 nan 8.190 nan 0.000 0.428 103 L N 4.348 125.610 121.223 0.066 0.000 2.410 103 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 103 L C -0.105 176.794 176.870 0.048 0.000 1.144 103 L CA 0.586 55.452 54.840 0.043 0.000 0.863 103 L CB 0.986 43.072 42.059 0.044 0.000 1.140 103 L HN 0.471 nan 8.230 nan 0.000 0.463 104 V N 6.080 126.007 119.914 0.021 0.000 2.470 104 V HA 0.288 4.408 4.120 -0.000 0.000 0.276 104 V C 0.075 176.184 176.094 0.025 0.000 1.040 104 V CA -0.341 61.967 62.300 0.014 0.000 1.008 104 V CB 0.381 32.183 31.823 -0.035 0.000 0.990 104 V HN 0.977 nan 8.190 nan 0.000 0.477 105 D N 3.524 123.950 120.400 0.043 0.000 2.727 105 D HA 0.296 4.936 4.640 -0.000 0.000 0.264 105 D C 0.739 177.061 176.300 0.038 0.000 1.101 105 D CA -0.744 53.278 54.000 0.036 0.000 1.122 105 D CB 0.828 41.653 40.800 0.040 0.000 1.390 105 D HN 0.138 nan 8.370 nan 0.000 0.606 106 E N -0.094 120.124 120.200 0.031 0.000 2.118 106 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 106 E C 1.602 178.228 176.600 0.044 0.000 0.992 106 E CA 1.088 57.505 56.400 0.028 0.000 0.804 106 E CB -0.035 29.677 29.700 0.020 0.000 0.741 106 E HN 0.465 nan 8.360 nan 0.000 0.458 107 E N 0.458 120.690 120.200 0.053 0.000 2.038 107 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 107 E C 2.347 179.013 176.600 0.111 0.000 1.000 107 E CA 0.869 57.307 56.400 0.065 0.000 0.803 107 E CB -0.395 29.340 29.700 0.060 0.000 0.750 107 E HN 0.102 nan 8.360 nan 0.000 0.448 108 V N 1.455 121.459 119.914 0.150 0.000 2.343 108 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 108 V C 2.535 178.756 176.094 0.212 0.000 1.051 108 V CA 1.286 63.743 62.300 0.262 0.000 1.036 108 V CB -0.466 31.492 31.823 0.225 0.000 0.654 108 V HN 0.138 nan 8.190 nan 0.000 0.451 109 L N 0.102 121.388 121.223 0.104 0.000 2.042 109 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 109 L C 2.453 179.366 176.870 0.072 0.000 1.076 109 L CA 2.163 57.038 54.840 0.059 0.000 0.749 109 L CB -0.694 41.376 42.059 0.018 0.000 0.893 109 L HN 0.270 nan 8.230 nan 0.000 0.432 110 K N -1.099 119.343 120.400 0.070 0.000 2.057 110 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 110 K C 1.963 178.610 176.600 0.078 0.000 1.049 110 K CA 1.248 57.568 56.287 0.056 0.000 0.931 110 K CB -0.197 32.327 32.500 0.039 0.000 0.714 110 K HN 0.362 nan 8.250 nan 0.000 0.440 111 A N 0.787 123.681 122.820 0.124 0.000 2.067 111 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 111 A C 1.954 179.685 177.584 0.245 0.000 1.158 111 A CA 1.068 53.188 52.037 0.138 0.000 0.661 111 A CB -0.434 18.642 19.000 0.126 0.000 0.801 111 A HN 0.334 nan 8.150 nan 0.000 0.452 112 I N -0.838 119.895 120.570 0.272 0.000 2.333 112 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 112 I C 2.388 178.582 176.117 0.128 0.000 1.106 112 I CA 1.068 62.516 61.300 0.247 0.000 1.411 112 I CB -0.376 37.725 38.000 0.168 0.000 1.082 112 I HN 0.399 nan 8.210 nan 0.000 0.420 113 E N 0.892 121.140 120.200 0.080 0.000 2.085 113 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 113 E C 1.944 178.560 176.600 0.027 0.000 0.994 113 E CA 1.277 57.701 56.400 0.039 0.000 0.801 113 E CB -0.114 29.600 29.700 0.024 0.000 0.743 113 E HN 0.499 nan 8.360 nan 0.000 0.453 114 E N 0.170 120.389 120.200 0.031 0.000 2.204 114 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 114 E C 1.882 178.474 176.600 -0.013 0.000 0.990 114 E CA 0.797 57.201 56.400 0.005 0.000 0.821 114 E CB 0.202 29.900 29.700 -0.003 0.000 0.750 114 E HN 0.079 nan 8.360 nan 0.000 0.477 115 V N 0.059 119.973 119.914 0.001 0.000 3.354 115 V HA -0.093 4.027 4.120 -0.000 0.000 0.258 115 V C 1.990 178.029 176.094 -0.092 0.000 1.159 115 V CA 0.764 63.031 62.300 -0.055 0.000 1.125 115 V CB 0.264 32.087 31.823 0.000 0.000 0.774 115 V HN 0.168 nan 8.190 nan 0.000 0.464 116 S N 1.018 116.703 115.700 -0.025 0.000 2.392 116 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 116 S C -0.239 174.329 174.600 -0.054 0.000 1.041 116 S CA 2.098 60.286 58.200 -0.021 0.000 1.026 116 S CB -1.176 62.026 63.200 0.002 0.000 0.845 116 S HN 0.518 nan 8.310 nan 0.000 0.465 117 P HA -0.003 nan 4.420 nan 0.000 0.226 117 P C 0.762 178.011 177.300 -0.086 0.000 1.146 117 P CA 0.793 63.866 63.100 -0.044 0.000 0.773 117 P CB -0.126 31.569 31.700 -0.009 0.000 0.772 118 L N -2.086 119.008 121.223 -0.214 0.000 2.591 118 L HA 0.240 4.579 4.340 -0.000 0.000 0.228 118 L C 0.922 177.585 176.870 -0.345 0.000 1.133 118 L CA 0.099 54.693 54.840 -0.410 0.000 0.880 118 L CB -0.133 41.412 42.059 -0.857 0.000 1.033 118 L HN -0.089 nan 8.230 nan 0.000 0.450 119 A N -0.884 121.858 122.820 -0.128 0.000 3.464 119 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 119 A C -2.118 175.503 177.584 0.062 0.000 1.100 119 A CA -0.462 51.612 52.037 0.062 0.000 0.957 119 A CB -0.006 19.134 19.000 0.233 0.000 1.340 119 A HN -0.069 nan 8.150 nan 0.000 0.645 120 P HA -0.109 nan 4.420 nan 0.000 0.221 120 P C 1.138 178.412 177.300 -0.044 0.000 1.145 120 P CA 0.896 63.984 63.100 -0.019 0.000 0.795 120 P CB 0.195 31.876 31.700 -0.031 0.000 0.775 121 L N -2.561 118.617 121.223 -0.075 0.000 2.558 121 L HA 0.017 4.357 4.340 -0.000 0.000 0.225 121 L C 1.964 178.563 176.870 -0.451 0.000 1.128 121 L CA 0.644 55.334 54.840 -0.251 0.000 0.868 121 L CB -0.367 41.514 42.059 -0.298 0.000 1.006 121 L HN 0.205 nan 8.230 nan 0.000 0.454 122 H N -2.191 116.875 119.070 -0.006 0.000 2.179 122 H HA 0.147 4.703 4.556 -0.000 0.000 0.246 122 H C 1.386 176.716 175.328 0.004 0.000 0.904 122 H CA 0.099 56.149 56.048 0.002 0.000 1.113 122 H CB 0.036 29.800 29.762 0.004 0.000 1.396 122 H HN 0.085 nan 8.280 nan 0.000 0.484 123 N N 1.865 120.655 118.700 0.151 0.000 2.060 123 N HA -0.120 4.620 4.740 -0.000 0.000 0.195 123 N C -1.147 174.374 175.510 0.019 0.000 1.028 123 N CA 1.603 54.707 53.050 0.090 0.000 0.861 123 N CB -1.311 37.232 38.487 0.093 0.000 1.029 123 N HN 0.243 nan 8.380 nan 0.000 0.428 124 P HA -0.176 nan 4.420 nan 0.000 0.215 124 P C 0.918 178.159 177.300 -0.099 0.000 1.163 124 P CA 2.126 65.199 63.100 -0.045 0.000 0.894 124 P CB -0.160 31.514 31.700 -0.044 0.000 0.791 125 A N -1.122 121.630 122.820 -0.115 0.000 2.015 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 125 A C 2.028 179.491 177.584 -0.203 0.000 1.163 125 A CA 1.612 53.505 52.037 -0.240 0.000 0.646 125 A CB -1.191 17.724 19.000 -0.141 0.000 0.806 125 A HN 0.145 nan 8.150 nan 0.000 0.448 126 N N 0.491 119.143 118.700 -0.080 0.000 2.080 126 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 126 N C 1.680 177.121 175.510 -0.116 0.000 1.036 126 N CA 1.391 54.408 53.050 -0.055 0.000 0.846 126 N CB -0.649 37.831 38.487 -0.012 0.000 1.015 126 N HN 0.475 nan 8.380 nan 0.000 0.423 127 L N 0.926 122.083 121.223 -0.110 0.000 2.013 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 127 L C 2.457 179.240 176.870 -0.145 0.000 1.073 127 L CA 1.215 55.980 54.840 -0.125 0.000 0.753 127 L CB -0.409 41.603 42.059 -0.077 0.000 0.890 127 L HN 0.182 nan 8.230 nan 0.000 0.432 128 M N -0.814 118.686 119.600 -0.167 0.000 2.108 128 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 128 M C 2.260 178.484 176.300 -0.126 0.000 1.071 128 M CA 2.053 57.245 55.300 -0.180 0.000 1.093 128 M CB -0.989 31.391 32.600 -0.367 0.000 1.345 128 M HN 0.431 nan 8.290 nan 0.000 0.403 129 G N 0.281 109.005 108.800 -0.127 0.000 2.404 129 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 129 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 129 G C 1.451 176.319 174.900 -0.053 0.000 1.174 129 G CA 0.529 45.630 45.100 0.002 0.000 0.780 129 G HN 0.389 nan 8.290 nan 0.000 0.537 130 I N 0.509 120.880 120.570 -0.332 0.000 2.113 130 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 130 I C 2.820 178.810 176.117 -0.212 0.000 1.070 130 I CA 1.391 62.349 61.300 -0.570 0.000 1.332 130 I CB -0.232 37.424 38.000 -0.573 0.000 1.044 130 I HN 0.104 nan 8.210 nan 0.000 0.402 131 K N 0.936 121.252 120.400 -0.139 0.000 2.103 131 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 131 K C 2.241 178.820 176.600 -0.035 0.000 1.048 131 K CA 1.575 57.819 56.287 -0.072 0.000 0.930 131 K CB -0.314 32.152 32.500 -0.057 0.000 0.716 131 K HN 0.347 nan 8.250 nan 0.000 0.444 132 A N 1.506 124.315 122.820 -0.019 0.000 1.933 132 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 132 A C 2.368 179.965 177.584 0.021 0.000 1.175 132 A CA 1.779 53.823 52.037 0.013 0.000 0.628 132 A CB -0.572 18.452 19.000 0.042 0.000 0.814 132 A HN 0.336 nan 8.150 nan 0.000 0.444 133 A N -0.432 122.414 122.820 0.044 0.000 1.897 133 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 133 A C 2.229 179.837 177.584 0.040 0.000 1.181 133 A CA 1.614 53.695 52.037 0.073 0.000 0.620 133 A CB -0.524 18.601 19.000 0.207 0.000 0.821 133 A HN 0.525 nan 8.150 nan 0.000 0.443 134 M N -0.729 118.882 119.600 0.017 0.000 2.229 134 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 134 M C 2.223 178.524 176.300 0.001 0.000 1.063 134 M CA 1.883 57.187 55.300 0.006 0.000 1.114 134 M CB -0.352 32.240 32.600 -0.012 0.000 1.387 134 M HN 0.474 nan 8.290 nan 0.000 0.420 135 K N 1.389 121.788 120.400 -0.002 0.000 2.025 135 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 135 K C 1.686 178.284 176.600 -0.003 0.000 1.049 135 K CA 1.176 57.462 56.287 -0.003 0.000 0.933 135 K CB -0.011 32.487 32.500 -0.004 0.000 0.714 135 K HN 0.284 nan 8.250 nan 0.000 0.438 136 L N 0.725 121.946 121.223 -0.003 0.000 2.418 136 L HA 0.067 4.407 4.340 -0.000 0.000 0.218 136 L C 0.708 177.571 176.870 -0.011 0.000 1.125 136 L CA 0.289 55.123 54.840 -0.010 0.000 0.835 136 L CB 0.191 42.241 42.059 -0.015 0.000 0.953 136 L HN 0.125 nan 8.230 nan 0.000 0.454 137 L N 1.566 122.786 121.223 -0.005 0.000 2.637 137 L HA 0.336 4.676 4.340 -0.000 0.000 0.241 137 L C -2.328 174.541 176.870 -0.001 0.000 1.398 137 L CA -1.664 53.173 54.840 -0.006 0.000 0.895 137 L CB 0.543 42.599 42.059 -0.005 0.000 1.183 137 L HN -0.139 nan 8.230 nan 0.000 0.497 138 P HA 0.083 nan 4.420 nan 0.000 0.265 138 P C 1.034 178.334 177.300 0.000 0.000 1.193 138 P CA 1.027 64.126 63.100 -0.001 0.000 0.765 138 P CB 1.284 32.983 31.700 -0.002 0.000 0.823 139 G N 1.594 110.395 108.800 0.003 0.000 2.299 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 139 G C 0.019 174.922 174.900 0.005 0.000 1.027 139 G CA 0.033 45.135 45.100 0.003 0.000 0.619 139 G HN 0.553 nan 8.290 nan 0.000 0.513 140 V N 4.481 124.398 119.914 0.005 0.000 2.521 140 V HA 0.389 4.508 4.120 -0.000 0.000 0.286 140 V C -1.011 175.091 176.094 0.013 0.000 1.034 140 V CA -0.762 61.542 62.300 0.006 0.000 1.045 140 V CB 0.915 32.740 31.823 0.003 0.000 0.974 140 V HN 0.370 nan 8.190 nan 0.000 0.480 141 P HA 0.187 nan 4.420 nan 0.000 0.271 141 P C -0.882 176.437 177.300 0.030 0.000 1.216 141 P CA -0.268 62.843 63.100 0.019 0.000 0.776 141 P CB 0.641 32.350 31.700 0.014 0.000 0.881 142 N N 0.920 119.646 118.700 0.044 0.000 2.362 142 N HA 0.435 5.175 4.740 -0.000 0.000 0.298 142 N C -1.013 174.532 175.510 0.059 0.000 1.048 142 N CA -0.728 52.376 53.050 0.088 0.000 0.858 142 N CB 1.698 40.260 38.487 0.125 0.000 1.218 142 N HN 0.070 nan 8.380 nan 0.000 0.488 143 V N 1.059 121.010 119.914 0.062 0.000 2.459 143 V HA 0.758 4.878 4.120 -0.000 0.000 0.295 143 V C -0.280 175.788 176.094 -0.043 0.000 1.029 143 V CA -0.863 61.436 62.300 -0.002 0.000 0.874 143 V CB 1.465 33.276 31.823 -0.021 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.438 144 A N 4.940 127.651 122.820 -0.182 0.000 2.274 144 A HA 0.772 5.092 4.320 -0.000 0.000 0.309 144 A C -0.642 176.568 177.584 -0.624 0.000 1.226 144 A CA -0.419 51.346 52.037 -0.454 0.000 0.853 144 A CB 0.916 19.500 19.000 -0.693 0.000 1.146 144 A HN 0.682 nan 8.150 nan 0.000 0.518 145 V N 3.144 122.725 119.914 -0.555 0.000 2.384 145 V HA 0.386 4.506 4.120 -0.000 0.000 0.287 145 V C -0.915 174.909 176.094 -0.449 0.000 1.020 145 V CA -0.254 61.807 62.300 -0.397 0.000 0.850 145 V CB 0.695 32.414 31.823 -0.173 0.000 0.987 145 V HN 0.697 nan 8.190 nan 0.000 0.436 146 F N 2.347 122.275 119.950 -0.037 0.000 2.405 146 F HA 0.367 4.893 4.527 -0.000 0.000 0.355 146 F C 1.437 177.236 175.800 -0.002 0.000 1.121 146 F CA -0.518 57.467 58.000 -0.024 0.000 1.112 146 F CB 0.970 39.959 39.000 -0.018 0.000 1.126 146 F HN 0.462 nan 8.300 nan 0.000 0.481 147 D N 0.907 121.408 120.400 0.168 0.000 2.228 147 D HA -0.167 4.473 4.640 -0.000 0.000 0.203 147 D C 2.182 178.532 176.300 0.084 0.000 0.988 147 D CA 1.955 56.037 54.000 0.138 0.000 0.864 147 D CB 0.025 40.940 40.800 0.192 0.000 0.928 147 D HN 0.631 nan 8.370 nan 0.000 0.469 148 T N -3.121 111.449 114.554 0.027 0.000 3.044 148 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 148 T C 1.910 176.614 174.700 0.006 0.000 1.081 148 T CA 0.533 62.573 62.100 -0.100 0.000 1.040 148 T CB 0.389 69.063 68.868 -0.323 0.000 0.962 148 T HN 0.016 nan 8.240 nan 0.000 0.506 149 A N 1.515 124.387 122.820 0.087 0.000 1.898 149 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 149 A C 1.874 179.509 177.584 0.085 0.000 1.181 149 A CA 1.171 53.276 52.037 0.113 0.000 0.620 149 A CB -1.194 17.942 19.000 0.226 0.000 0.819 149 A HN 0.482 nan 8.150 nan 0.000 0.442 150 F N 0.856 120.719 119.950 -0.145 0.000 2.236 150 F HA -0.214 4.313 4.527 -0.000 0.000 0.302 150 F C 2.057 177.740 175.800 -0.195 0.000 1.073 150 F CA 1.844 59.724 58.000 -0.200 0.000 1.336 150 F CB -0.301 38.527 39.000 -0.288 0.000 1.040 150 F HN 0.418 nan 8.300 nan 0.000 0.507 151 H N -0.896 118.096 119.070 -0.129 0.000 2.539 151 H HA 0.108 4.664 4.556 -0.000 0.000 0.267 151 H C 1.809 177.022 175.328 -0.193 0.000 0.982 151 H CA 0.438 56.336 56.048 -0.250 0.000 1.146 151 H CB -0.143 29.512 29.762 -0.179 0.000 1.382 151 H HN 0.326 nan 8.280 nan 0.000 0.577 152 Q N 0.598 120.374 119.800 -0.039 0.000 2.500 152 Q HA -0.045 4.295 4.340 -0.000 0.000 0.213 152 Q C 1.561 177.525 176.000 -0.059 0.000 0.974 152 Q CA 0.906 56.683 55.803 -0.043 0.000 0.918 152 Q CB -0.192 28.539 28.738 -0.013 0.000 0.980 152 Q HN 0.596 nan 8.270 nan 0.000 0.505 153 T N -2.939 111.558 114.554 -0.094 0.000 3.100 153 T HA 0.186 4.536 4.350 -0.000 0.000 0.253 153 T C 1.045 175.709 174.700 -0.060 0.000 1.118 153 T CA -0.261 61.792 62.100 -0.078 0.000 1.058 153 T CB 0.039 68.838 68.868 -0.115 0.000 0.953 153 T HN 0.041 nan 8.240 nan 0.000 0.515 154 I N 4.536 125.069 120.570 -0.061 0.000 2.741 154 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 154 I C -1.657 174.532 176.117 0.119 0.000 1.192 154 I CA -1.726 59.565 61.300 -0.014 0.000 1.426 154 I CB 0.336 38.324 38.000 -0.019 0.000 1.367 154 I HN 0.114 nan 8.210 nan 0.000 0.563 155 P HA 0.019 nan 4.420 nan 0.000 0.273 155 P C -0.041 177.162 177.300 -0.162 0.000 1.250 155 P CA -0.265 62.833 63.100 -0.004 0.000 0.793 155 P CB 0.643 32.300 31.700 -0.071 0.000 1.011 156 Q N 0.477 120.065 119.800 -0.354 0.000 2.084 156 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 156 Q C 2.035 177.628 176.000 -0.679 0.000 0.978 156 Q CA 1.801 57.074 55.803 -0.883 0.000 0.844 156 Q CB -0.335 28.086 28.738 -0.529 0.000 0.898 156 Q HN 0.577 nan 8.270 nan 0.000 0.426 157 K N -0.183 119.996 120.400 -0.368 0.000 2.362 157 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 157 K C 1.534 177.981 176.600 -0.256 0.000 1.045 157 K CA 1.500 57.628 56.287 -0.266 0.000 0.936 157 K CB -0.061 32.337 32.500 -0.171 0.000 0.747 157 K HN 0.092 nan 8.250 nan 0.000 0.467 158 A N 0.481 123.132 122.820 -0.282 0.000 2.192 158 A HA 0.112 4.432 4.320 -0.000 0.000 0.208 158 A C 1.429 178.888 177.584 -0.207 0.000 1.220 158 A CA -0.221 51.699 52.037 -0.195 0.000 0.900 158 A CB -0.152 18.770 19.000 -0.131 0.000 0.937 158 A HN 0.563 nan 8.150 nan 0.000 0.487 159 Y N -1.549 118.597 120.300 -0.256 0.000 2.442 159 Y HA 0.605 5.155 4.550 -0.000 0.000 0.250 159 Y C 0.084 175.735 175.900 -0.415 0.000 1.113 159 Y CA -1.016 56.882 58.100 -0.336 0.000 1.273 159 Y CB -0.347 37.951 38.460 -0.270 0.000 1.138 159 Y HN -0.018 nan 8.280 nan 0.000 0.522 160 L N 2.120 123.084 121.223 -0.431 0.000 2.276 160 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 160 L C -0.799 175.923 176.870 -0.247 0.000 1.061 160 L CA -0.814 53.862 54.840 -0.272 0.000 0.807 160 L CB 0.547 42.441 42.059 -0.276 0.000 1.177 160 L HN 0.081 nan 8.230 nan 0.000 0.429 161 Y N 1.202 121.530 120.300 0.045 0.000 2.300 161 Y HA 0.231 4.781 4.550 -0.000 0.000 0.328 161 Y C 0.892 176.826 175.900 0.057 0.000 1.270 161 Y CA -0.433 57.697 58.100 0.051 0.000 1.352 161 Y CB 0.975 39.472 38.460 0.062 0.000 1.286 161 Y HN 0.605 nan 8.280 nan 0.000 0.536 162 A N 4.075 127.026 122.820 0.219 0.000 3.033 162 A HA 0.346 4.665 4.320 -0.000 0.000 0.250 162 A C 0.005 177.679 177.584 0.150 0.000 1.633 162 A CA -0.087 52.031 52.037 0.135 0.000 1.290 162 A CB -1.940 17.115 19.000 0.092 0.000 1.048 162 A HN 0.619 nan 8.150 nan 0.000 0.648 163 I N -4.177 116.512 120.570 0.199 0.000 3.067 163 I HA 0.665 4.835 4.170 -0.000 0.000 0.312 163 I C -2.757 173.509 176.117 0.247 0.000 1.073 163 I CA -3.230 58.201 61.300 0.218 0.000 1.016 163 I CB 1.074 39.213 38.000 0.231 0.000 1.227 163 I HN -0.114 nan 8.210 nan 0.000 0.456 164 P HA -0.098 nan 4.420 nan 0.000 0.261 164 P C -0.254 177.154 177.300 0.178 0.000 1.165 164 P CA 0.403 63.588 63.100 0.141 0.000 0.759 164 P CB 0.099 31.779 31.700 -0.033 0.000 0.772 165 Y N 3.518 123.848 120.300 0.050 0.000 2.333 165 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 165 Y C 1.828 177.791 175.900 0.105 0.000 1.144 165 Y CA 1.627 59.784 58.100 0.096 0.000 1.228 165 Y CB -0.252 38.242 38.460 0.057 0.000 0.985 165 Y HN 0.373 nan 8.280 nan 0.000 0.542 166 E N -0.689 119.483 120.200 -0.046 0.000 2.169 166 E HA -0.285 4.065 4.350 -0.000 0.000 0.202 166 E C 1.724 178.224 176.600 -0.167 0.000 1.016 166 E CA 2.100 58.392 56.400 -0.179 0.000 0.817 166 E CB -0.636 28.899 29.700 -0.275 0.000 0.736 166 E HN 0.591 nan 8.360 nan 0.000 0.462 167 Y N -1.517 118.812 120.300 0.049 0.000 2.352 167 Y HA -0.149 4.400 4.550 -0.000 0.000 0.292 167 Y C 2.048 177.996 175.900 0.080 0.000 1.136 167 Y CA 0.929 59.100 58.100 0.118 0.000 1.227 167 Y CB -0.538 37.982 38.460 0.100 0.000 0.991 167 Y HN 0.213 nan 8.280 nan 0.000 0.545 168 Y N 0.639 120.916 120.300 -0.037 0.000 2.231 168 Y HA -0.079 4.471 4.550 -0.000 0.000 0.294 168 Y C 2.082 177.861 175.900 -0.202 0.000 1.120 168 Y CA 1.428 59.452 58.100 -0.127 0.000 1.141 168 Y CB -0.315 37.984 38.460 -0.268 0.000 1.022 168 Y HN 0.074 nan 8.280 nan 0.000 0.523 169 E N 0.361 120.324 120.200 -0.395 0.000 2.070 169 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 169 E C 2.092 178.498 176.600 -0.323 0.000 1.004 169 E CA 1.828 58.010 56.400 -0.364 0.000 0.805 169 E CB -0.110 29.451 29.700 -0.230 0.000 0.744 169 E HN 0.395 nan 8.360 nan 0.000 0.451 170 K N -0.582 119.648 120.400 -0.282 0.000 2.098 170 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 170 K C 0.954 177.234 176.600 -0.533 0.000 1.051 170 K CA 0.904 56.934 56.287 -0.427 0.000 0.957 170 K CB 0.247 32.434 32.500 -0.521 0.000 0.738 170 K HN 0.107 nan 8.250 nan 0.000 0.447 171 Y N 0.431 120.704 120.300 -0.045 0.000 2.500 171 Y HA 0.287 4.837 4.550 -0.000 0.000 0.246 171 Y C -0.370 175.543 175.900 0.020 0.000 1.146 171 Y CA -0.596 57.507 58.100 0.005 0.000 1.230 171 Y CB 1.038 39.527 38.460 0.048 0.000 1.214 171 Y HN -0.145 nan 8.280 nan 0.000 0.526 172 K N 0.745 121.130 120.400 -0.026 0.000 3.150 172 K HA -0.202 4.118 4.320 -0.000 0.000 0.267 172 K C -0.603 176.205 176.600 0.346 0.000 1.028 172 K CA 0.585 56.848 56.287 -0.040 0.000 0.753 172 K CB -2.037 30.503 32.500 0.067 0.000 1.288 172 K HN 0.480 nan 8.250 nan 0.000 0.473 173 I N 2.310 123.030 120.570 0.249 0.000 2.329 173 I HA 0.081 4.251 4.170 -0.000 0.000 0.295 173 I C 1.178 177.492 176.117 0.328 0.000 1.109 173 I CA 0.076 61.422 61.300 0.075 0.000 1.297 173 I CB 0.194 38.045 38.000 -0.247 0.000 1.433 173 I HN 0.213 nan 8.210 nan 0.000 0.509 174 R N 5.613 126.319 120.500 0.344 0.000 2.810 174 R HA 0.540 4.880 4.340 -0.000 0.000 0.266 174 R C -0.824 175.533 176.300 0.095 0.000 1.061 174 R CA -1.148 55.058 56.100 0.176 0.000 0.943 174 R CB 1.214 31.547 30.300 0.056 0.000 1.237 174 R HN 0.382 nan 8.270 nan 0.000 0.459 175 R N 0.934 121.381 120.500 -0.088 0.000 2.316 175 R HA 0.115 4.455 4.340 -0.000 0.000 0.314 175 R C -0.535 175.593 176.300 -0.287 0.000 1.069 175 R CA 0.156 56.227 56.100 -0.047 0.000 0.959 175 R CB 0.345 30.569 30.300 -0.127 0.000 0.987 175 R HN 0.674 nan 8.270 nan 0.000 0.446 176 Y N 3.282 123.586 120.300 0.007 0.000 2.464 176 Y HA 0.281 4.831 4.550 -0.000 0.000 0.288 176 Y C 1.247 176.875 175.900 -0.452 0.000 1.133 176 Y CA 0.921 58.881 58.100 -0.233 0.000 1.223 176 Y CB 0.259 38.523 38.460 -0.327 0.000 1.187 176 Y HN 0.967 nan 8.280 nan 0.000 0.539 177 G N 0.235 108.781 108.800 -0.423 0.000 2.733 177 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 177 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 177 G C -0.974 173.461 174.900 -0.774 0.000 1.373 177 G CA -0.667 44.089 45.100 -0.574 0.000 0.838 177 G HN 0.090 nan 8.290 nan 0.000 0.588 178 F N -1.363 118.582 119.950 -0.008 0.000 2.790 178 F HA 0.708 5.235 4.527 -0.000 0.000 0.337 178 F C 1.179 177.077 175.800 0.162 0.000 1.163 178 F CA 0.153 58.162 58.000 0.014 0.000 0.997 178 F CB 1.213 40.059 39.000 -0.257 0.000 1.437 178 F HN 0.862 nan 8.300 nan 0.000 0.512 179 H N -1.488 117.764 119.070 0.304 0.000 2.958 179 H HA -0.173 4.383 4.556 -0.000 0.000 0.274 179 H C 1.419 176.846 175.328 0.165 0.000 1.184 179 H CA -0.011 56.056 56.048 0.030 0.000 1.143 179 H CB -1.359 28.264 29.762 -0.232 0.000 1.297 179 H HN 0.841 nan 8.280 nan 0.000 0.356 180 G N 0.412 109.381 108.800 0.282 0.000 2.459 180 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 180 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 180 G C 1.813 176.739 174.900 0.044 0.000 1.183 180 G CA 1.616 46.751 45.100 0.058 0.000 0.776 180 G HN 0.584 nan 8.290 nan 0.000 0.552 181 T N -2.073 112.491 114.554 0.016 0.000 3.118 181 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 181 T C 2.278 176.948 174.700 -0.050 0.000 1.139 181 T CA 1.685 63.757 62.100 -0.046 0.000 1.085 181 T CB -0.011 68.838 68.868 -0.032 0.000 0.934 181 T HN 0.194 nan 8.240 nan 0.000 0.518 182 S N -0.002 115.672 115.700 -0.044 0.000 2.387 182 S HA -0.042 4.427 4.470 -0.000 0.000 0.221 182 S C 1.979 176.553 174.600 -0.043 0.000 1.041 182 S CA 0.245 58.418 58.200 -0.045 0.000 0.959 182 S CB -0.521 62.572 63.200 -0.177 0.000 0.843 182 S HN 0.687 nan 8.310 nan 0.000 0.488 183 H N 1.178 120.276 119.070 0.046 0.000 2.387 183 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 183 H C 2.393 177.576 175.328 -0.242 0.000 1.099 183 H CA 1.726 57.810 56.048 0.060 0.000 1.315 183 H CB -0.290 29.655 29.762 0.305 0.000 1.380 183 H HN 0.385 nan 8.280 nan 0.000 0.513 184 R N 0.031 120.197 120.500 -0.556 0.000 2.081 184 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 184 R C 2.299 178.381 176.300 -0.364 0.000 1.131 184 R CA 1.333 56.813 56.100 -1.033 0.000 0.960 184 R CB -0.431 29.215 30.300 -1.090 0.000 0.856 184 R HN 0.242 nan 8.270 nan 0.000 0.436 185 Y N 0.976 121.117 120.300 -0.264 0.000 2.145 185 Y HA -0.202 4.347 4.550 -0.000 0.000 0.286 185 Y C 1.993 177.837 175.900 -0.094 0.000 1.145 185 Y CA 1.824 59.836 58.100 -0.146 0.000 1.148 185 Y CB -0.387 38.014 38.460 -0.099 0.000 0.981 185 Y HN 0.030 nan 8.280 nan 0.000 0.507 186 V N -1.245 118.537 119.914 -0.220 0.000 2.488 186 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 186 V C 2.290 178.273 176.094 -0.185 0.000 1.046 186 V CA 1.844 63.986 62.300 -0.263 0.000 1.053 186 V CB -1.398 30.390 31.823 -0.059 0.000 0.679 186 V HN 0.509 nan 8.190 nan 0.000 0.458 187 S N 1.172 116.811 115.700 -0.102 0.000 2.370 187 S HA -0.305 4.165 4.470 -0.000 0.000 0.226 187 S C 2.091 176.642 174.600 -0.082 0.000 1.033 187 S CA 1.950 60.123 58.200 -0.045 0.000 1.011 187 S CB -0.676 62.547 63.200 0.039 0.000 0.852 187 S HN 0.746 nan 8.310 nan 0.000 0.457 188 K N 1.267 121.584 120.400 -0.138 0.000 2.025 188 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 188 K C 2.519 179.025 176.600 -0.158 0.000 1.049 188 K CA 1.229 57.443 56.287 -0.121 0.000 0.933 188 K CB -0.187 32.244 32.500 -0.116 0.000 0.714 188 K HN 0.280 nan 8.250 nan 0.000 0.438 189 R N 0.566 120.890 120.500 -0.293 0.000 2.096 189 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 189 R C 1.945 178.146 176.300 -0.164 0.000 1.127 189 R CA 1.633 57.556 56.100 -0.296 0.000 0.968 189 R CB -0.646 29.324 30.300 -0.551 0.000 0.861 189 R HN 0.333 nan 8.270 nan 0.000 0.440 190 A N 0.351 123.088 122.820 -0.139 0.000 1.877 190 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 190 A C 2.395 179.952 177.584 -0.045 0.000 1.186 190 A CA 1.806 53.799 52.037 -0.073 0.000 0.620 190 A CB -1.172 17.795 19.000 -0.055 0.000 0.822 190 A HN 0.484 nan 8.150 nan 0.000 0.443 191 A N -0.323 122.473 122.820 -0.041 0.000 1.908 191 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 191 A C 1.922 179.494 177.584 -0.019 0.000 1.181 191 A CA 1.895 53.922 52.037 -0.018 0.000 0.627 191 A CB -0.584 18.412 19.000 -0.006 0.000 0.818 191 A HN 0.650 nan 8.150 nan 0.000 0.445 192 E N -0.448 119.731 120.200 -0.034 0.000 2.077 192 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 192 E C 1.840 178.428 176.600 -0.020 0.000 0.989 192 E CA 1.283 57.668 56.400 -0.026 0.000 0.800 192 E CB -0.269 29.410 29.700 -0.036 0.000 0.746 192 E HN 0.715 nan 8.360 nan 0.000 0.452 193 I N 0.708 121.262 120.570 -0.027 0.000 2.361 193 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 193 I C 1.886 177.998 176.117 -0.008 0.000 1.133 193 I CA 0.925 62.216 61.300 -0.016 0.000 1.413 193 I CB -0.060 37.928 38.000 -0.019 0.000 1.073 193 I HN 0.113 nan 8.210 nan 0.000 0.424 194 L N 0.474 121.692 121.223 -0.007 0.000 2.599 194 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 194 L C 1.440 178.311 176.870 0.002 0.000 1.141 194 L CA 0.374 55.214 54.840 -0.001 0.000 0.877 194 L CB -0.529 41.531 42.059 0.002 0.000 1.009 194 L HN 0.448 nan 8.230 nan 0.000 0.447 195 G N 1.084 109.883 108.800 -0.000 0.000 2.273 195 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 195 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 195 G C 0.059 174.961 174.900 0.004 0.000 1.047 195 G CA 0.309 45.410 45.100 0.001 0.000 0.869 195 G HN 0.410 nan 8.290 nan 0.000 0.502 196 K N -0.616 119.787 120.400 0.005 0.000 2.469 196 K HA 0.422 4.742 4.320 -0.000 0.000 0.254 196 K C 0.192 176.800 176.600 0.013 0.000 0.939 196 K CA -1.021 55.272 56.287 0.010 0.000 0.812 196 K CB 1.878 34.387 32.500 0.015 0.000 1.301 196 K HN 0.114 nan 8.250 nan 0.000 0.433 197 K N 1.691 122.100 120.400 0.015 0.000 2.436 197 K HA -0.007 4.313 4.320 -0.000 0.000 0.275 197 K C 1.040 177.662 176.600 0.036 0.000 0.999 197 K CA -0.169 56.130 56.287 0.019 0.000 0.980 197 K CB 0.486 32.992 32.500 0.012 0.000 0.919 197 K HN 0.338 nan 8.250 nan 0.000 0.484 198 L N 3.509 124.757 121.223 0.041 0.000 2.131 198 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 198 L C 0.995 177.929 176.870 0.106 0.000 1.092 198 L CA 1.896 56.775 54.840 0.064 0.000 0.759 198 L CB -0.307 41.786 42.059 0.058 0.000 0.903 198 L HN 0.599 nan 8.230 nan 0.000 0.435 199 E N 0.102 120.353 120.200 0.085 0.000 2.511 199 E HA -0.099 4.250 4.350 -0.000 0.000 0.196 199 E C 0.777 177.413 176.600 0.060 0.000 1.066 199 E CA 0.726 57.181 56.400 0.092 0.000 0.871 199 E CB -0.206 29.506 29.700 0.022 0.000 0.863 199 E HN 0.739 nan 8.360 nan 0.000 0.520 200 E N 0.342 120.603 120.200 0.101 0.000 2.887 200 E HA 0.223 4.573 4.350 -0.000 0.000 0.206 200 E C -0.407 176.323 176.600 0.218 0.000 0.983 200 E CA -0.155 56.306 56.400 0.100 0.000 1.141 200 E CB 0.274 29.974 29.700 -0.001 0.000 1.061 200 E HN 0.066 nan 8.360 nan 0.000 0.468 201 L N 1.237 122.621 121.223 0.269 0.000 2.408 201 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 201 L C -0.633 176.281 176.870 0.073 0.000 0.986 201 L CA -1.012 53.919 54.840 0.151 0.000 0.820 201 L CB 2.551 44.658 42.059 0.080 0.000 1.303 201 L HN 0.018 nan 8.230 nan 0.000 0.411 202 K N 4.556 124.945 120.400 -0.017 0.000 2.292 202 K HA 0.600 4.920 4.320 -0.000 0.000 0.270 202 K C -1.032 175.537 176.600 -0.051 0.000 1.062 202 K CA -0.218 55.999 56.287 -0.117 0.000 0.916 202 K CB 1.258 33.655 32.500 -0.171 0.000 1.166 202 K HN 0.388 nan 8.250 nan 0.000 0.458 203 I N 3.934 124.484 120.570 -0.033 0.000 2.474 203 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 203 I C -0.216 175.901 176.117 -0.001 0.000 1.005 203 I CA -0.903 60.392 61.300 -0.009 0.000 1.113 203 I CB 1.789 39.797 38.000 0.014 0.000 1.289 203 I HN 0.376 nan 8.210 nan 0.000 0.436 204 I N 4.925 125.495 120.570 -0.000 0.000 2.330 204 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 204 I C 0.051 176.180 176.117 0.020 0.000 1.001 204 I CA -0.320 60.999 61.300 0.031 0.000 1.193 204 I CB 1.553 39.581 38.000 0.046 0.000 1.345 204 I HN 0.596 nan 8.210 nan 0.000 0.461 205 T N 2.243 116.857 114.554 0.101 0.000 2.794 205 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 205 T C -0.446 174.395 174.700 0.234 0.000 0.987 205 T CA -0.664 61.531 62.100 0.159 0.000 0.993 205 T CB 0.965 70.025 68.868 0.320 0.000 0.939 205 T HN 0.531 nan 8.240 nan 0.000 0.449 206 C N 4.997 124.358 119.300 0.101 0.000 2.250 206 C HA 0.355 4.815 4.460 -0.000 0.000 0.319 206 C C 0.451 175.542 174.990 0.169 0.000 1.124 206 C CA -0.918 58.184 59.018 0.140 0.000 1.527 206 C CB -1.585 26.154 27.740 -0.001 0.000 2.001 206 C HN 0.983 nan 8.230 nan 0.000 0.435 207 H N 3.943 123.068 119.070 0.093 0.000 2.969 207 H HA 0.386 4.942 4.556 -0.000 0.000 0.269 207 H C -0.769 174.546 175.328 -0.021 0.000 1.223 207 H CA 0.172 56.164 56.048 -0.094 0.000 1.400 207 H CB 0.170 29.684 29.762 -0.413 0.000 1.500 207 H HN 0.665 nan 8.280 nan 0.000 0.486 208 I N 5.571 126.056 120.570 -0.141 0.000 2.371 208 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 208 I C 0.639 176.709 176.117 -0.078 0.000 1.031 208 I CA -0.191 61.099 61.300 -0.016 0.000 1.180 208 I CB 1.501 39.576 38.000 0.124 0.000 1.336 208 I HN 0.581 nan 8.210 nan 0.000 0.467 209 G N 3.454 112.224 108.800 -0.050 0.000 3.021 209 G HA2 0.093 4.053 3.960 -0.000 0.000 0.290 209 G HA3 0.093 4.053 3.960 -0.000 0.000 0.290 209 G C 0.314 175.273 174.900 0.099 0.000 1.291 209 G CA -0.501 44.588 45.100 -0.018 0.000 0.834 209 G HN 0.482 nan 8.290 nan 0.000 0.564 210 N N -0.519 118.232 118.700 0.085 0.000 2.417 210 N HA -0.066 4.674 4.740 -0.000 0.000 0.187 210 N C 0.739 176.337 175.510 0.146 0.000 1.027 210 N CA 1.143 54.256 53.050 0.106 0.000 0.891 210 N CB -0.062 38.470 38.487 0.076 0.000 0.956 210 N HN 0.552 nan 8.380 nan 0.000 0.442 211 G N -0.882 108.030 108.800 0.186 0.000 2.542 211 G HA2 0.705 4.664 3.960 -0.000 0.000 0.311 211 G HA3 0.705 4.664 3.960 -0.000 0.000 0.311 211 G C -1.685 173.418 174.900 0.339 0.000 1.298 211 G CA -0.297 44.960 45.100 0.262 0.000 0.973 211 G HN 0.270 nan 8.290 nan 0.000 0.487 212 A N 0.817 123.844 122.820 0.344 0.000 2.455 212 A HA 0.913 5.233 4.320 -0.000 0.000 0.300 212 A C -0.207 177.566 177.584 0.315 0.000 1.040 212 A CA -0.109 52.114 52.037 0.310 0.000 0.697 212 A CB 1.736 20.809 19.000 0.121 0.000 1.265 212 A HN 2.038 nan 8.150 nan 0.000 0.407 213 S N 0.371 116.323 115.700 0.418 0.000 2.588 213 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 213 S C -1.082 173.736 174.600 0.363 0.000 1.130 213 S CA -0.661 57.745 58.200 0.343 0.000 0.855 213 S CB 1.452 64.942 63.200 0.482 0.000 1.116 213 S HN 1.185 nan 8.310 nan 0.000 0.472 214 V N 0.967 120.981 119.914 0.166 0.000 2.715 214 V HA 0.907 5.027 4.120 -0.000 0.000 0.310 214 V C 0.153 176.280 176.094 0.057 0.000 1.054 214 V CA -0.389 62.039 62.300 0.214 0.000 0.928 214 V CB 1.509 33.432 31.823 0.167 0.000 1.007 214 V HN 1.325 nan 8.190 nan 0.000 0.437 215 A N 2.857 125.606 122.820 -0.117 0.000 2.371 215 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 215 A C -0.239 177.242 177.584 -0.172 0.000 1.068 215 A CA -0.444 51.397 52.037 -0.326 0.000 0.744 215 A CB 1.590 20.239 19.000 -0.585 0.000 1.239 215 A HN 1.334 nan 8.150 nan 0.000 0.435 216 A N 1.898 124.482 122.820 -0.392 0.000 2.253 216 A HA 0.575 4.895 4.320 -0.000 0.000 0.316 216 A C -0.550 176.913 177.584 -0.202 0.000 1.327 216 A CA -0.333 51.523 52.037 -0.302 0.000 0.917 216 A CB 0.066 18.751 19.000 -0.525 0.000 1.162 216 A HN 1.119 nan 8.150 nan 0.000 0.535 217 V N 4.298 124.162 119.914 -0.083 0.000 2.240 217 V HA 0.207 4.327 4.120 -0.000 0.000 0.265 217 V C 0.411 176.466 176.094 -0.064 0.000 1.073 217 V CA -0.436 61.851 62.300 -0.021 0.000 0.857 217 V CB 0.523 32.439 31.823 0.154 0.000 1.114 217 V HN 0.837 nan 8.190 nan 0.000 0.469 218 K N 4.194 124.510 120.400 -0.141 0.000 2.273 218 K HA 0.261 4.581 4.320 -0.000 0.000 0.287 218 K C -0.472 176.036 176.600 -0.154 0.000 1.089 218 K CA -0.437 55.684 56.287 -0.276 0.000 0.909 218 K CB 0.092 32.391 32.500 -0.336 0.000 1.123 218 K HN 0.550 nan 8.250 nan 0.000 0.473 219 Y N 2.051 122.356 120.300 0.009 0.000 3.589 219 Y HA -0.277 4.273 4.550 -0.000 0.000 0.218 219 Y C 1.036 176.954 175.900 0.031 0.000 1.234 219 Y CA 1.257 59.366 58.100 0.014 0.000 1.576 219 Y CB -2.243 36.219 38.460 0.005 0.000 1.487 219 Y HN 1.038 nan 8.280 nan 0.000 0.616 220 G N -1.452 107.450 108.800 0.170 0.000 2.241 220 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 220 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 220 G C 0.337 175.346 174.900 0.182 0.000 0.998 220 G CA 0.202 45.405 45.100 0.172 0.000 0.621 220 G HN 0.436 nan 8.290 nan 0.000 0.519 221 K N -0.011 120.439 120.400 0.083 0.000 2.182 221 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 221 K C -0.014 176.473 176.600 -0.189 0.000 0.957 221 K CA -0.524 55.737 56.287 -0.043 0.000 0.842 221 K CB 2.297 34.781 32.500 -0.027 0.000 1.099 221 K HN 0.226 nan 8.250 nan 0.000 0.438 222 C N 2.975 121.985 119.300 -0.483 0.000 2.585 222 C HA 0.147 4.607 4.460 -0.000 0.000 0.406 222 C C 1.523 176.335 174.990 -0.296 0.000 1.312 222 C CA -0.258 58.469 59.018 -0.485 0.000 1.924 222 C CB -0.512 26.748 27.740 -0.800 0.000 2.578 222 C HN 0.717 nan 8.230 nan 0.000 0.580 223 V N 4.266 124.023 119.914 -0.262 0.000 3.523 223 V HA 0.291 4.411 4.120 -0.000 0.000 0.255 223 V C 0.322 176.263 176.094 -0.255 0.000 1.226 223 V CA 1.009 63.178 62.300 -0.219 0.000 1.092 223 V CB -0.139 31.571 31.823 -0.189 0.000 0.817 223 V HN 0.918 nan 8.190 nan 0.000 0.458 224 D N -1.665 118.507 120.400 -0.379 0.000 2.685 224 D HA 0.413 5.052 4.640 -0.000 0.000 0.236 224 D C -1.173 174.787 176.300 -0.567 0.000 1.233 224 D CA 0.098 53.830 54.000 -0.446 0.000 0.760 224 D CB 2.559 43.030 40.800 -0.549 0.000 1.410 224 D HN 0.024 nan 8.370 nan 0.000 0.439 225 T N -0.658 113.677 114.554 -0.365 0.000 2.894 225 T HA 0.380 4.729 4.350 -0.000 0.000 0.309 225 T C 1.066 175.773 174.700 0.011 0.000 1.208 225 T CA 0.283 62.215 62.100 -0.278 0.000 1.016 225 T CB 1.334 69.844 68.868 -0.598 0.000 1.192 225 T HN 0.283 nan 8.240 nan 0.000 0.491 226 S N 3.829 119.571 115.700 0.070 0.000 2.368 226 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 226 S C 1.117 175.744 174.600 0.045 0.000 1.029 226 S CA 0.545 58.739 58.200 -0.011 0.000 0.988 226 S CB -0.527 62.443 63.200 -0.383 0.000 0.838 226 S HN 0.709 nan 8.310 nan 0.000 0.462 227 M N 1.261 120.891 119.600 0.050 0.000 2.226 227 M HA 0.447 4.926 4.480 -0.000 0.000 0.324 227 M C 1.113 177.520 176.300 0.180 0.000 1.112 227 M CA 0.210 55.596 55.300 0.143 0.000 1.176 227 M CB 0.829 33.559 32.600 0.217 0.000 1.430 227 M HN 0.475 nan 8.290 nan 0.000 0.462 228 G N -0.027 108.959 108.800 0.309 0.000 3.286 228 G HA2 0.238 4.198 3.960 -0.000 0.000 0.166 228 G HA3 0.238 4.198 3.960 -0.000 0.000 0.166 228 G C 0.019 175.224 174.900 0.508 0.000 1.155 228 G CA -0.344 45.002 45.100 0.411 0.000 0.871 228 G HN 0.683 nan 8.290 nan 0.000 0.637 229 F N 1.896 122.109 119.950 0.439 0.000 2.202 229 F HA 0.084 4.611 4.527 -0.000 0.000 0.301 229 F C 1.480 177.631 175.800 0.585 0.000 1.082 229 F CA 1.798 60.101 58.000 0.506 0.000 1.313 229 F CB -0.089 39.127 39.000 0.361 0.000 1.024 229 F HN 0.473 nan 8.300 nan 0.000 0.495 230 T N -4.213 110.633 114.554 0.486 0.000 2.838 230 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 230 T C -2.481 172.357 174.700 0.231 0.000 1.113 230 T CA -1.721 60.554 62.100 0.293 0.000 1.008 230 T CB 1.579 70.574 68.868 0.212 0.000 1.259 230 T HN -0.292 nan 8.240 nan 0.000 0.520 231 P HA 0.293 nan 4.420 nan 0.000 0.256 231 P C 0.848 178.158 177.300 0.015 0.000 1.335 231 P CA -0.032 63.007 63.100 -0.102 0.000 0.808 231 P CB -0.225 31.275 31.700 -0.333 0.000 1.305 232 L N -0.883 120.384 121.223 0.074 0.000 2.270 232 L HA 0.068 4.408 4.340 -0.000 0.000 0.210 232 L C 1.356 178.277 176.870 0.086 0.000 1.104 232 L CA 0.828 55.705 54.840 0.062 0.000 0.804 232 L CB -0.341 41.754 42.059 0.060 0.000 0.937 232 L HN 0.021 nan 8.230 nan 0.000 0.450 233 E N -0.985 119.292 120.200 0.129 0.000 2.390 233 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 233 E C 0.669 177.329 176.600 0.099 0.000 1.076 233 E CA 0.582 57.067 56.400 0.141 0.000 0.905 233 E CB 0.480 30.304 29.700 0.207 0.000 0.984 233 E HN 0.191 nan 8.360 nan 0.000 0.427 234 G N 2.394 111.258 108.800 0.107 0.000 2.513 234 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 234 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 234 G C -0.312 174.569 174.900 -0.032 0.000 1.176 234 G CA -0.296 44.799 45.100 -0.008 0.000 0.967 234 G HN 0.576 nan 8.290 nan 0.000 0.587 235 L N 0.760 121.870 121.223 -0.188 0.000 2.492 235 L HA 0.306 4.646 4.340 -0.000 0.000 0.280 235 L C 1.402 178.237 176.870 -0.058 0.000 1.240 235 L CA -0.513 54.243 54.840 -0.140 0.000 0.831 235 L CB 0.145 42.081 42.059 -0.205 0.000 1.100 235 L HN 0.460 nan 8.230 nan 0.000 0.505 236 V N 2.913 122.773 119.914 -0.089 0.000 2.540 236 V HA -0.002 4.118 4.120 -0.000 0.000 0.297 236 V C 0.570 176.698 176.094 0.056 0.000 1.024 236 V CA 0.614 62.920 62.300 0.010 0.000 1.105 236 V CB 0.636 32.506 31.823 0.078 0.000 0.938 236 V HN 0.619 nan 8.190 nan 0.000 0.482 237 M N 3.025 122.712 119.600 0.145 0.000 2.861 237 M HA 0.490 4.970 4.480 -0.000 0.000 0.294 237 M C 1.618 178.049 176.300 0.218 0.000 1.185 237 M CA 0.003 55.419 55.300 0.194 0.000 0.809 237 M CB 1.041 33.721 32.600 0.133 0.000 1.722 237 M HN 0.599 nan 8.290 nan 0.000 0.496 238 G N -0.358 108.549 108.800 0.179 0.000 2.459 238 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 238 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 238 G C 1.157 176.140 174.900 0.139 0.000 1.183 238 G CA 1.817 47.005 45.100 0.146 0.000 0.776 238 G HN 0.765 nan 8.290 nan 0.000 0.552 239 T N -3.285 111.324 114.554 0.093 0.000 3.087 239 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 239 T C 0.757 175.475 174.700 0.029 0.000 0.956 239 T CA -0.507 61.625 62.100 0.053 0.000 0.894 239 T CB 0.510 69.358 68.868 -0.034 0.000 1.160 239 T HN 0.147 nan 8.240 nan 0.000 0.532 240 R N 1.551 122.077 120.500 0.044 0.000 2.540 240 R HA 0.529 4.868 4.340 -0.000 0.000 0.287 240 R C 1.242 177.570 176.300 0.047 0.000 0.980 240 R CA 0.157 56.267 56.100 0.016 0.000 0.966 240 R CB 1.401 31.706 30.300 0.010 0.000 1.106 240 R HN 0.311 nan 8.270 nan 0.000 0.480 241 S N 1.026 116.742 115.700 0.027 0.000 2.522 241 S HA 0.018 4.488 4.470 -0.000 0.000 0.227 241 S C 1.156 175.793 174.600 0.062 0.000 0.986 241 S CA 0.284 58.514 58.200 0.050 0.000 0.929 241 S CB -0.285 62.934 63.200 0.032 0.000 0.769 241 S HN 0.996 nan 8.310 nan 0.000 0.529 242 G N 1.640 110.474 108.800 0.056 0.000 2.633 242 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 242 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 242 G C -0.917 174.030 174.900 0.079 0.000 1.310 242 G CA -0.086 45.053 45.100 0.065 0.000 0.914 242 G HN 0.480 nan 8.290 nan 0.000 0.569 243 D N 0.651 121.114 120.400 0.104 0.000 2.533 243 D HA 0.385 5.025 4.640 -0.000 0.000 0.236 243 D C 0.626 176.977 176.300 0.085 0.000 1.137 243 D CA 1.481 55.547 54.000 0.111 0.000 0.867 243 D CB 0.756 41.638 40.800 0.137 0.000 1.170 243 D HN 0.930 nan 8.370 nan 0.000 0.474 244 L N -0.418 120.851 121.223 0.077 0.000 2.568 244 L HA 0.416 4.755 4.340 -0.000 0.000 0.257 244 L C -0.401 176.509 176.870 0.068 0.000 1.024 244 L CA -1.220 53.661 54.840 0.067 0.000 0.854 244 L CB 0.775 42.871 42.059 0.063 0.000 1.460 244 L HN -0.022 nan 8.230 nan 0.000 0.409 245 D N 2.196 122.633 120.400 0.061 0.000 2.661 245 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 245 D C -1.523 174.834 176.300 0.095 0.000 1.196 245 D CA -0.637 53.401 54.000 0.065 0.000 0.881 245 D CB 1.077 41.906 40.800 0.047 0.000 1.141 245 D HN 0.474 nan 8.370 nan 0.000 0.530 246 P HA -0.217 nan 4.420 nan 0.000 0.218 246 P C 0.841 178.313 177.300 0.285 0.000 1.150 246 P CA 1.956 65.155 63.100 0.166 0.000 0.841 246 P CB 0.158 31.938 31.700 0.133 0.000 0.784 247 A N -1.589 121.364 122.820 0.223 0.000 2.016 247 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 247 A C 2.146 179.925 177.584 0.325 0.000 1.162 247 A CA 0.706 52.921 52.037 0.296 0.000 0.662 247 A CB -1.302 17.783 19.000 0.141 0.000 0.812 247 A HN 0.111 nan 8.150 nan 0.000 0.450 248 I N 0.252 120.938 120.570 0.193 0.000 2.118 248 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 248 I C -0.537 175.692 176.117 0.187 0.000 1.070 248 I CA 1.710 63.107 61.300 0.163 0.000 1.327 248 I CB -1.080 36.977 38.000 0.093 0.000 1.034 248 I HN 0.202 nan 8.210 nan 0.000 0.405 249 P HA -0.191 nan 4.420 nan 0.000 0.216 249 P C 1.589 178.843 177.300 -0.077 0.000 1.153 249 P CA 1.705 64.765 63.100 -0.067 0.000 0.858 249 P CB -0.125 31.424 31.700 -0.252 0.000 0.789 250 F N -2.394 117.621 119.950 0.109 0.000 2.171 250 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 250 F C 2.258 178.130 175.800 0.119 0.000 1.090 250 F CA 1.082 59.139 58.000 0.094 0.000 1.293 250 F CB -1.266 37.785 39.000 0.085 0.000 1.013 250 F HN -0.140 nan 8.300 nan 0.000 0.486 251 F N 0.852 120.920 119.950 0.196 0.000 2.113 251 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 251 F C 2.189 178.033 175.800 0.073 0.000 1.103 251 F CA 1.509 59.579 58.000 0.117 0.000 1.248 251 F CB -0.476 38.582 39.000 0.097 0.000 0.999 251 F HN -0.147 nan 8.300 nan 0.000 0.475 252 I N -0.115 120.584 120.570 0.215 0.000 2.226 252 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 252 I C 2.402 178.504 176.117 -0.024 0.000 1.100 252 I CA 1.515 62.866 61.300 0.084 0.000 1.374 252 I CB -0.531 37.545 38.000 0.126 0.000 1.057 252 I HN 0.242 nan 8.210 nan 0.000 0.413 253 M N -0.068 119.526 119.600 -0.010 0.000 2.086 253 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 253 M C 2.350 178.625 176.300 -0.043 0.000 1.067 253 M CA 1.812 57.097 55.300 -0.025 0.000 1.116 253 M CB -0.428 32.158 32.600 -0.024 0.000 1.348 253 M HN 0.190 nan 8.290 nan 0.000 0.407 254 E N 0.208 120.373 120.200 -0.059 0.000 2.107 254 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 254 E C 1.750 178.254 176.600 -0.160 0.000 0.982 254 E CA 0.839 57.187 56.400 -0.086 0.000 0.809 254 E CB 0.241 29.903 29.700 -0.064 0.000 0.756 254 E HN 0.270 nan 8.360 nan 0.000 0.459 255 K N 0.391 120.618 120.400 -0.288 0.000 2.365 255 K HA -0.062 4.258 4.320 -0.000 0.000 0.199 255 K C 1.244 177.759 176.600 -0.142 0.000 1.045 255 K CA 0.761 56.877 56.287 -0.285 0.000 0.962 255 K CB 0.178 32.392 32.500 -0.476 0.000 0.759 255 K HN 0.250 nan 8.250 nan 0.000 0.469 256 E N -0.713 119.428 120.200 -0.098 0.000 2.572 256 E HA 0.098 4.448 4.350 -0.000 0.000 0.220 256 E C -0.101 176.479 176.600 -0.033 0.000 0.945 256 E CA 0.018 56.389 56.400 -0.050 0.000 1.070 256 E CB 0.898 30.581 29.700 -0.028 0.000 1.090 256 E HN 0.279 nan 8.360 nan 0.000 0.506 257 G N 2.626 111.405 108.800 -0.035 0.000 2.422 257 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.290 257 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.290 257 G C -0.222 174.671 174.900 -0.013 0.000 1.059 257 G CA 0.120 45.207 45.100 -0.021 0.000 1.242 257 G HN 0.186 nan 8.290 nan 0.000 0.520 258 I N 1.179 121.742 120.570 -0.012 0.000 2.499 258 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 258 I C 0.930 177.042 176.117 -0.007 0.000 1.048 258 I CA -0.706 60.590 61.300 -0.007 0.000 1.062 258 I CB 2.010 40.005 38.000 -0.008 0.000 1.238 258 I HN 0.487 nan 8.210 nan 0.000 0.426 259 S N 5.673 121.372 115.700 -0.003 0.000 2.589 259 S HA 0.261 4.731 4.470 -0.000 0.000 0.265 259 S C -1.945 172.651 174.600 -0.007 0.000 1.342 259 S CA -0.826 57.372 58.200 -0.003 0.000 1.005 259 S CB 0.681 63.881 63.200 -0.001 0.000 0.909 259 S HN 0.411 nan 8.310 nan 0.000 0.555 260 P HA -0.116 nan 4.420 nan 0.000 0.218 260 P C 1.659 178.967 177.300 0.014 0.000 1.148 260 P CA 1.087 64.171 63.100 -0.026 0.000 0.822 260 P CB 0.018 31.692 31.700 -0.044 0.000 0.784 261 Q N 0.782 120.589 119.800 0.011 0.000 2.030 261 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 261 Q C 2.056 178.102 176.000 0.077 0.000 0.986 261 Q CA 1.890 57.718 55.803 0.042 0.000 0.843 261 Q CB -0.904 27.842 28.738 0.014 0.000 0.904 261 Q HN 0.278 nan 8.270 nan 0.000 0.420 262 E N -0.613 119.610 120.200 0.039 0.000 2.130 262 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 262 E C 1.846 178.465 176.600 0.030 0.000 0.998 262 E CA 1.445 57.863 56.400 0.030 0.000 0.806 262 E CB -0.220 29.488 29.700 0.014 0.000 0.738 262 E HN 0.377 nan 8.360 nan 0.000 0.459 263 M N -0.064 119.554 119.600 0.029 0.000 2.193 263 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 263 M C 2.039 178.358 176.300 0.032 0.000 1.071 263 M CA 1.357 56.665 55.300 0.013 0.000 1.140 263 M CB -0.415 32.171 32.600 -0.023 0.000 1.369 263 M HN 0.109 nan 8.290 nan 0.000 0.423 264 Y N 0.955 121.225 120.300 -0.051 0.000 2.165 264 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 264 Y C 1.697 177.583 175.900 -0.023 0.000 1.155 264 Y CA 2.379 60.456 58.100 -0.039 0.000 1.164 264 Y CB -0.560 37.877 38.460 -0.037 0.000 0.978 264 Y HN 0.319 nan 8.280 nan 0.000 0.513 265 D N 0.338 120.762 120.400 0.039 0.000 2.104 265 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 265 D C 2.296 178.536 176.300 -0.099 0.000 0.994 265 D CA 2.031 56.008 54.000 -0.039 0.000 0.830 265 D CB -0.446 40.372 40.800 0.030 0.000 0.959 265 D HN 0.474 nan 8.370 nan 0.000 0.452 266 I N 0.435 120.971 120.570 -0.056 0.000 2.208 266 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 266 I C 2.269 178.349 176.117 -0.063 0.000 1.097 266 I CA 0.722 61.998 61.300 -0.040 0.000 1.363 266 I CB -0.129 37.869 38.000 -0.003 0.000 1.051 266 I HN 0.007 nan 8.210 nan 0.000 0.413 267 L N 0.045 121.204 121.223 -0.107 0.000 2.362 267 L HA -0.178 4.161 4.340 -0.000 0.000 0.219 267 L C 2.087 178.855 176.870 -0.170 0.000 1.134 267 L CA 1.206 55.974 54.840 -0.119 0.000 0.807 267 L CB -0.554 41.421 42.059 -0.140 0.000 0.927 267 L HN 0.435 nan 8.230 nan 0.000 0.447 268 N N -0.649 117.901 118.700 -0.251 0.000 2.460 268 N HA -0.013 4.727 4.740 -0.000 0.000 0.193 268 N C 1.513 176.932 175.510 -0.152 0.000 1.080 268 N CA 0.176 53.067 53.050 -0.266 0.000 0.869 268 N CB 0.590 38.778 38.487 -0.498 0.000 1.201 268 N HN 0.247 nan 8.380 nan 0.000 0.457 269 K N 0.086 120.401 120.400 -0.141 0.000 2.350 269 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 269 K C 1.002 177.486 176.600 -0.193 0.000 1.084 269 K CA 0.349 56.551 56.287 -0.142 0.000 0.967 269 K CB 0.633 33.056 32.500 -0.129 0.000 0.950 269 K HN -0.107 nan 8.250 nan 0.000 0.512 270 K N 0.423 120.747 120.400 -0.126 0.000 2.374 270 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 270 K C 0.257 176.934 176.600 0.128 0.000 1.040 270 K CA -0.096 56.142 56.287 -0.082 0.000 1.085 270 K CB 1.118 33.616 32.500 -0.002 0.000 0.873 270 K HN -0.056 nan 8.250 nan 0.000 0.539 271 S N -0.685 115.064 115.700 0.082 0.000 2.626 271 S HA 0.549 5.018 4.470 -0.000 0.000 0.243 271 S C 0.810 175.507 174.600 0.162 0.000 1.116 271 S CA -0.188 58.088 58.200 0.127 0.000 1.089 271 S CB 0.293 63.533 63.200 0.067 0.000 1.180 271 S HN 0.441 nan 8.310 nan 0.000 0.523 272 G N 0.577 109.458 108.800 0.135 0.000 2.594 272 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.297 272 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.297 272 G C 0.910 175.923 174.900 0.189 0.000 1.273 272 G CA 0.285 45.479 45.100 0.157 0.000 0.974 272 G HN 0.709 nan 8.290 nan 0.000 0.552 273 V N 0.062 120.098 119.914 0.203 0.000 2.282 273 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 273 V C 2.263 178.468 176.094 0.186 0.000 1.057 273 V CA 3.129 65.533 62.300 0.173 0.000 1.032 273 V CB -1.024 30.872 31.823 0.122 0.000 0.645 273 V HN 0.602 nan 8.190 nan 0.000 0.447 274 Y N 1.444 121.799 120.300 0.091 0.000 2.128 274 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 274 Y C 2.339 178.307 175.900 0.113 0.000 1.154 274 Y CA 2.061 60.215 58.100 0.091 0.000 1.149 274 Y CB -0.786 37.708 38.460 0.057 0.000 0.976 274 Y HN 0.217 nan 8.280 nan 0.000 0.505 275 G N 0.250 109.247 108.800 0.329 0.000 2.421 275 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 275 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 275 G C 1.649 176.650 174.900 0.169 0.000 1.171 275 G CA 1.252 46.497 45.100 0.242 0.000 0.775 275 G HN 0.455 nan 8.290 nan 0.000 0.543 276 L N 1.425 122.754 121.223 0.176 0.000 2.079 276 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 276 L C 2.698 179.757 176.870 0.316 0.000 1.081 276 L CA 1.497 56.461 54.840 0.207 0.000 0.752 276 L CB -0.274 41.864 42.059 0.130 0.000 0.896 276 L HN 0.393 nan 8.230 nan 0.000 0.433 277 S N -1.239 114.594 115.700 0.220 0.000 2.679 277 S HA 0.109 4.579 4.470 -0.000 0.000 0.233 277 S C 0.657 175.334 174.600 0.128 0.000 0.951 277 S CA -0.443 57.925 58.200 0.280 0.000 0.973 277 S CB -0.225 63.120 63.200 0.243 0.000 0.778 277 S HN 0.361 nan 8.310 nan 0.000 0.477 278 K N 0.233 120.666 120.400 0.055 0.000 3.130 278 K HA -0.187 4.133 4.320 -0.000 0.000 0.282 278 K C 0.781 177.284 176.600 -0.162 0.000 1.145 278 K CA 0.452 56.714 56.287 -0.041 0.000 0.831 278 K CB -2.257 30.202 32.500 -0.068 0.000 1.226 278 K HN 1.112 nan 8.250 nan 0.000 0.478 279 G N -0.366 108.153 108.800 -0.469 0.000 2.140 279 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.211 279 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.211 279 G C 0.294 174.942 174.900 -0.420 0.000 1.013 279 G CA 0.183 44.719 45.100 -0.939 0.000 0.705 279 G HN 0.276 nan 8.290 nan 0.000 0.508 280 F N 1.148 120.887 119.950 -0.352 0.000 2.074 280 F HA 0.547 5.074 4.527 -0.000 0.000 0.290 280 F C 1.275 177.018 175.800 -0.096 0.000 1.118 280 F CA 1.833 59.745 58.000 -0.147 0.000 1.199 280 F CB 0.215 39.179 39.000 -0.059 0.000 1.012 280 F HN 0.508 nan 8.300 nan 0.000 0.472 281 S N -1.866 113.735 115.700 -0.165 0.000 2.588 281 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 281 S C 0.107 174.752 174.600 0.076 0.000 1.157 281 S CA -0.109 58.010 58.200 -0.134 0.000 0.824 281 S CB 1.026 64.040 63.200 -0.309 0.000 1.126 281 S HN 0.322 nan 8.310 nan 0.000 0.464 282 S N 0.799 116.581 115.700 0.136 0.000 2.523 282 S HA 0.249 4.719 4.470 -0.000 0.000 0.217 282 S C -0.047 174.590 174.600 0.062 0.000 0.996 282 S CA -0.038 58.256 58.200 0.157 0.000 0.921 282 S CB -0.060 63.249 63.200 0.182 0.000 0.829 282 S HN 0.632 nan 8.310 nan 0.000 0.495 283 D N 1.858 122.266 120.400 0.014 0.000 2.336 283 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 283 D C 1.088 177.361 176.300 -0.046 0.000 1.213 283 D CA -0.312 53.678 54.000 -0.018 0.000 0.870 283 D CB 0.719 41.499 40.800 -0.033 0.000 1.076 283 D HN -0.052 nan 8.370 nan 0.000 0.483 284 M N 3.821 123.367 119.600 -0.091 0.000 2.202 284 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 284 M C 1.814 178.039 176.300 -0.126 0.000 1.063 284 M CA 1.344 56.530 55.300 -0.189 0.000 1.097 284 M CB -0.440 31.940 32.600 -0.366 0.000 1.382 284 M HN 0.562 nan 8.290 nan 0.000 0.413 285 R N -1.325 119.128 120.500 -0.078 0.000 2.193 285 R HA -0.073 4.267 4.340 -0.000 0.000 0.213 285 R C 1.197 177.487 176.300 -0.017 0.000 1.055 285 R CA 1.094 57.165 56.100 -0.048 0.000 0.995 285 R CB -0.712 29.564 30.300 -0.039 0.000 0.893 285 R HN 0.200 nan 8.270 nan 0.000 0.459 286 D N 1.472 121.863 120.400 -0.014 0.000 2.144 286 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 286 D C 1.899 178.285 176.300 0.143 0.000 0.984 286 D CA 1.017 55.028 54.000 0.018 0.000 0.834 286 D CB -0.019 40.730 40.800 -0.085 0.000 0.955 286 D HN 0.273 nan 8.370 nan 0.000 0.465 287 I N 0.382 121.016 120.570 0.107 0.000 2.333 287 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 287 I C 2.366 178.506 176.117 0.037 0.000 1.106 287 I CA 0.665 62.034 61.300 0.115 0.000 1.411 287 I CB -0.040 37.985 38.000 0.041 0.000 1.082 287 I HN -0.055 nan 8.210 nan 0.000 0.420 288 E N 1.195 121.389 120.200 -0.010 0.000 2.070 288 E HA -0.347 4.003 4.350 -0.000 0.000 0.197 288 E C 2.061 178.663 176.600 0.003 0.000 1.004 288 E CA 2.016 58.404 56.400 -0.020 0.000 0.805 288 E CB -0.071 29.606 29.700 -0.038 0.000 0.744 288 E HN 0.463 nan 8.360 nan 0.000 0.451 289 E N -0.206 120.007 120.200 0.022 0.000 2.058 289 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 289 E C 1.910 178.536 176.600 0.043 0.000 0.997 289 E CA 1.392 57.811 56.400 0.032 0.000 0.801 289 E CB -0.264 29.463 29.700 0.044 0.000 0.746 289 E HN 0.348 nan 8.360 nan 0.000 0.450 290 A N 0.862 123.727 122.820 0.075 0.000 1.969 290 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 290 A C 2.369 179.952 177.584 -0.002 0.000 1.169 290 A CA 1.562 53.627 52.037 0.047 0.000 0.635 290 A CB -0.673 18.357 19.000 0.051 0.000 0.810 290 A HN 0.439 nan 8.150 nan 0.000 0.445 291 A N -0.199 122.618 122.820 -0.005 0.000 1.898 291 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 291 A C 2.073 179.648 177.584 -0.014 0.000 1.181 291 A CA 1.384 53.409 52.037 -0.020 0.000 0.620 291 A CB -0.571 18.412 19.000 -0.028 0.000 0.819 291 A HN 0.448 nan 8.150 nan 0.000 0.442 292 L N -0.884 120.335 121.223 -0.007 0.000 2.275 292 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 292 L C 1.987 178.855 176.870 -0.003 0.000 1.119 292 L CA 1.117 55.954 54.840 -0.006 0.000 0.790 292 L CB -0.189 41.867 42.059 -0.004 0.000 0.919 292 L HN 0.305 nan 8.230 nan 0.000 0.443 293 K N -0.336 120.064 120.400 -0.000 0.000 2.444 293 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 293 K C 1.187 177.784 176.600 -0.006 0.000 1.024 293 K CA 0.561 56.848 56.287 0.000 0.000 1.077 293 K CB 0.359 32.864 32.500 0.007 0.000 0.833 293 K HN 0.363 nan 8.250 nan 0.000 0.517 294 G N 1.769 110.563 108.800 -0.009 0.000 2.179 294 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 294 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 294 G C -0.267 174.627 174.900 -0.011 0.000 0.990 294 G CA -0.090 45.004 45.100 -0.009 0.000 0.646 294 G HN 0.460 nan 8.290 nan 0.000 0.517 295 D N 0.881 121.269 120.400 -0.020 0.000 2.389 295 D HA 0.149 4.789 4.640 -0.000 0.000 0.263 295 D C 1.418 177.719 176.300 0.002 0.000 1.255 295 D CA -0.055 53.931 54.000 -0.023 0.000 0.914 295 D CB 0.553 41.311 40.800 -0.069 0.000 1.116 295 D HN 0.242 nan 8.370 nan 0.000 0.502 296 E N 3.822 124.042 120.200 0.033 0.000 2.077 296 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 296 E C 1.591 178.241 176.600 0.084 0.000 0.989 296 E CA 0.719 57.152 56.400 0.055 0.000 0.800 296 E CB -0.198 29.550 29.700 0.079 0.000 0.746 296 E HN 0.747 nan 8.360 nan 0.000 0.452 297 W N 0.536 121.788 121.300 -0.080 0.000 2.381 297 W HA -0.208 4.452 4.660 -0.000 0.000 0.301 297 W C 2.034 178.511 176.519 -0.069 0.000 1.205 297 W CA 1.035 58.333 57.345 -0.078 0.000 1.285 297 W CB -0.185 29.212 29.460 -0.105 0.000 1.133 297 W HN 0.092 nan 8.180 nan 0.000 0.521 298 C N 0.573 119.827 119.300 -0.077 0.000 2.440 298 C HA -0.139 4.321 4.460 -0.000 0.000 0.278 298 C C 2.567 177.464 174.990 -0.155 0.000 1.295 298 C CA 1.067 60.005 59.018 -0.134 0.000 1.738 298 C CB -1.137 26.563 27.740 -0.066 0.000 1.987 298 C HN 0.283 nan 8.230 nan 0.000 0.492 299 K N 0.254 120.584 120.400 -0.116 0.000 2.113 299 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 299 K C 1.806 178.318 176.600 -0.146 0.000 1.047 299 K CA 1.275 57.503 56.287 -0.098 0.000 0.928 299 K CB -0.316 32.145 32.500 -0.065 0.000 0.716 299 K HN 0.367 nan 8.250 nan 0.000 0.446 300 L N 0.359 121.422 121.223 -0.268 0.000 2.044 300 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 300 L C 1.956 178.634 176.870 -0.319 0.000 1.075 300 L CA 1.279 55.908 54.840 -0.351 0.000 0.747 300 L CB -0.212 41.478 42.059 -0.614 0.000 0.903 300 L HN -0.110 nan 8.230 nan 0.000 0.435 301 V N -0.385 119.298 119.914 -0.384 0.000 2.287 301 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 301 V C 2.495 178.552 176.094 -0.061 0.000 1.053 301 V CA 1.790 63.962 62.300 -0.212 0.000 1.027 301 V CB -0.948 30.773 31.823 -0.171 0.000 0.646 301 V HN 0.466 nan 8.190 nan 0.000 0.447 302 L N 0.429 121.608 121.223 -0.073 0.000 1.990 302 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 302 L C 2.462 179.382 176.870 0.084 0.000 1.072 302 L CA 2.059 56.895 54.840 -0.006 0.000 0.755 302 L CB -1.015 41.024 42.059 -0.034 0.000 0.889 302 L HN 0.396 nan 8.230 nan 0.000 0.432 303 E N -0.698 119.522 120.200 0.034 0.000 2.118 303 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 303 E C 2.282 178.958 176.600 0.127 0.000 0.992 303 E CA 1.663 58.112 56.400 0.081 0.000 0.804 303 E CB -0.205 29.500 29.700 0.009 0.000 0.741 303 E HN 0.568 nan 8.360 nan 0.000 0.458 304 I N 0.067 120.683 120.570 0.076 0.000 2.202 304 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 304 I C 2.309 178.544 176.117 0.197 0.000 1.091 304 I CA 1.077 62.446 61.300 0.114 0.000 1.368 304 I CB -0.280 37.750 38.000 0.049 0.000 1.058 304 I HN 0.126 nan 8.210 nan 0.000 0.410 305 Y N 2.059 122.395 120.300 0.060 0.000 2.030 305 Y HA -0.387 4.163 4.550 -0.000 0.000 0.274 305 Y C 2.362 178.315 175.900 0.087 0.000 1.153 305 Y CA 2.184 60.325 58.100 0.068 0.000 1.115 305 Y CB -0.380 38.109 38.460 0.048 0.000 0.969 305 Y HN 0.232 nan 8.280 nan 0.000 0.488 306 D N -0.998 119.577 120.400 0.291 0.000 2.104 306 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 306 D C 1.999 178.359 176.300 0.101 0.000 0.994 306 D CA 1.826 55.951 54.000 0.209 0.000 0.830 306 D CB -1.115 39.843 40.800 0.263 0.000 0.959 306 D HN 0.469 nan 8.370 nan 0.000 0.452 307 Y N 1.802 122.080 120.300 -0.038 0.000 2.102 307 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 307 Y C 2.449 178.203 175.900 -0.243 0.000 1.178 307 Y CA 1.860 59.807 58.100 -0.255 0.000 1.146 307 Y CB -0.227 38.161 38.460 -0.121 0.000 0.968 307 Y HN -0.159 nan 8.280 nan 0.000 0.504 308 R N -0.118 120.286 120.500 -0.159 0.000 2.115 308 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 308 R C 2.305 178.551 176.300 -0.089 0.000 1.111 308 R CA 1.514 57.500 56.100 -0.190 0.000 0.976 308 R CB -0.370 29.916 30.300 -0.024 0.000 0.870 308 R HN 0.467 nan 8.270 nan 0.000 0.445 309 I N 0.488 121.006 120.570 -0.087 0.000 2.127 309 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 309 I C 2.555 178.653 176.117 -0.031 0.000 1.075 309 I CA 1.480 62.767 61.300 -0.022 0.000 1.334 309 I CB -0.424 37.585 38.000 0.014 0.000 1.040 309 I HN 0.212 nan 8.210 nan 0.000 0.405 310 A N 0.609 123.354 122.820 -0.125 0.000 1.948 310 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 310 A C 2.308 179.757 177.584 -0.224 0.000 1.177 310 A CA 1.929 53.868 52.037 -0.163 0.000 0.636 310 A CB -0.537 18.227 19.000 -0.393 0.000 0.815 310 A HN 0.363 nan 8.150 nan 0.000 0.449 311 K N -2.004 118.159 120.400 -0.394 0.000 2.148 311 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 311 K C 1.827 178.201 176.600 -0.377 0.000 1.050 311 K CA 1.468 57.500 56.287 -0.424 0.000 0.942 311 K CB -0.289 31.850 32.500 -0.602 0.000 0.724 311 K HN 0.602 nan 8.250 nan 0.000 0.446 312 Y N 1.101 121.203 120.300 -0.330 0.000 2.200 312 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 312 Y C 2.003 177.663 175.900 -0.399 0.000 1.137 312 Y CA 1.164 58.993 58.100 -0.452 0.000 1.163 312 Y CB -0.152 38.062 38.460 -0.410 0.000 0.988 312 Y HN -0.040 nan 8.280 nan 0.000 0.518 313 I N -0.771 119.775 120.570 -0.040 0.000 2.151 313 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 313 I C 2.664 178.784 176.117 0.004 0.000 1.080 313 I CA 1.648 62.952 61.300 0.007 0.000 1.339 313 I CB -1.017 36.997 38.000 0.023 0.000 1.039 313 I HN 0.281 nan 8.210 nan 0.000 0.409 314 G N 0.356 109.148 108.800 -0.012 0.000 2.440 314 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 314 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 314 G C 1.861 176.751 174.900 -0.016 0.000 1.154 314 G CA 0.886 46.012 45.100 0.043 0.000 0.767 314 G HN 0.511 nan 8.290 nan 0.000 0.552 315 A N -0.058 122.671 122.820 -0.151 0.000 1.902 315 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 315 A C 2.287 179.887 177.584 0.027 0.000 1.181 315 A CA 1.585 53.521 52.037 -0.168 0.000 0.623 315 A CB -0.551 18.193 19.000 -0.427 0.000 0.818 315 A HN 0.369 nan 8.150 nan 0.000 0.443 316 Y N -0.403 119.892 120.300 -0.008 0.000 2.337 316 Y HA 0.119 4.669 4.550 -0.000 0.000 0.293 316 Y C 2.922 178.806 175.900 -0.028 0.000 1.123 316 Y CA -0.119 57.977 58.100 -0.007 0.000 1.201 316 Y CB -1.228 37.243 38.460 0.018 0.000 1.011 316 Y HN 0.333 nan 8.280 nan 0.000 0.545 317 A N 0.478 123.376 122.820 0.131 0.000 1.903 317 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 317 A C 2.552 180.159 177.584 0.038 0.000 1.191 317 A CA 2.469 54.537 52.037 0.052 0.000 0.638 317 A CB -1.188 17.830 19.000 0.030 0.000 0.823 317 A HN 0.381 nan 8.150 nan 0.000 0.451 318 A N -0.445 122.407 122.820 0.053 0.000 1.902 318 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 318 A C 2.522 180.121 177.584 0.025 0.000 1.181 318 A CA 2.101 54.159 52.037 0.036 0.000 0.623 318 A CB -1.042 17.976 19.000 0.030 0.000 0.818 318 A HN 1.165 nan 8.150 nan 0.000 0.443 319 A N -0.739 122.112 122.820 0.052 0.000 1.933 319 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 319 A C 2.110 179.674 177.584 -0.034 0.000 1.175 319 A CA 1.888 53.937 52.037 0.021 0.000 0.628 319 A CB -0.457 18.576 19.000 0.055 0.000 0.814 319 A HN 0.521 nan 8.150 nan 0.000 0.444 320 M N -1.632 117.941 119.600 -0.045 0.000 2.495 320 M HA 0.125 4.605 4.480 -0.000 0.000 0.237 320 M C 0.673 176.922 176.300 -0.084 0.000 1.131 320 M CA 0.299 55.537 55.300 -0.104 0.000 1.032 320 M CB 0.172 32.685 32.600 -0.145 0.000 1.513 320 M HN 0.456 nan 8.290 nan 0.000 0.488 321 N N 1.533 120.210 118.700 -0.039 0.000 2.735 321 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 321 N C -0.551 174.944 175.510 -0.025 0.000 1.083 321 N CA 1.138 54.175 53.050 -0.021 0.000 0.703 321 N CB -0.917 37.562 38.487 -0.013 0.000 1.005 321 N HN 0.667 nan 8.380 nan 0.000 0.550 322 G N -2.517 106.262 108.800 -0.034 0.000 2.352 322 G HA2 0.426 4.386 3.960 -0.000 0.000 0.305 322 G HA3 0.426 4.386 3.960 -0.000 0.000 0.305 322 G C -1.550 173.321 174.900 -0.048 0.000 1.537 322 G CA -0.295 44.783 45.100 -0.036 0.000 0.959 322 G HN 0.764 nan 8.290 nan 0.000 0.668 323 V N 0.589 120.476 119.914 -0.045 0.000 2.656 323 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 323 V C -0.266 175.807 176.094 -0.036 0.000 1.051 323 V CA -0.710 61.564 62.300 -0.044 0.000 0.893 323 V CB 1.988 33.783 31.823 -0.048 0.000 0.999 323 V HN 0.764 nan 8.190 nan 0.000 0.426 324 D N 2.049 122.433 120.400 -0.027 0.000 2.379 324 D HA 0.442 5.082 4.640 -0.000 0.000 0.218 324 D C 0.546 176.838 176.300 -0.013 0.000 1.006 324 D CA 1.116 55.109 54.000 -0.011 0.000 0.893 324 D CB 1.545 42.350 40.800 0.009 0.000 1.019 324 D HN 0.734 nan 8.370 nan 0.000 0.503 325 A N 0.280 123.088 122.820 -0.020 0.000 2.604 325 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 325 A C -1.558 176.000 177.584 -0.044 0.000 1.067 325 A CA -0.559 51.464 52.037 -0.023 0.000 0.683 325 A CB 1.261 20.253 19.000 -0.013 0.000 1.281 325 A HN 0.003 nan 8.150 nan 0.000 0.407 326 I N 1.335 121.865 120.570 -0.067 0.000 2.436 326 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 326 I C -0.875 175.126 176.117 -0.194 0.000 1.010 326 I CA -0.997 60.213 61.300 -0.150 0.000 1.098 326 I CB 2.123 40.003 38.000 -0.199 0.000 1.266 326 I HN 0.341 nan 8.210 nan 0.000 0.434 327 V N 6.131 125.912 119.914 -0.222 0.000 2.448 327 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 327 V C -0.587 175.355 176.094 -0.253 0.000 1.025 327 V CA -0.600 61.610 62.300 -0.151 0.000 0.859 327 V CB 1.478 33.275 31.823 -0.043 0.000 0.988 327 V HN 0.351 nan 8.190 nan 0.000 0.431 328 F N 2.559 122.534 119.950 0.041 0.000 2.421 328 F HA 0.755 5.282 4.527 -0.000 0.000 0.337 328 F C 0.602 176.406 175.800 0.008 0.000 1.105 328 F CA -0.013 58.007 58.000 0.032 0.000 1.049 328 F CB 2.057 41.075 39.000 0.030 0.000 1.139 328 F HN 0.540 nan 8.300 nan 0.000 0.479 329 T N 1.343 115.996 114.554 0.164 0.000 2.731 329 T HA 0.731 5.080 4.350 -0.000 0.000 0.300 329 T C -0.978 173.650 174.700 -0.121 0.000 1.283 329 T CA 0.223 62.348 62.100 0.041 0.000 1.005 329 T CB 1.054 69.950 68.868 0.047 0.000 1.420 329 T HN 1.534 nan 8.240 nan 0.000 0.503 330 A N -0.546 122.160 122.820 -0.190 0.000 3.682 330 A HA 0.192 4.512 4.320 -0.000 0.000 0.628 330 A C 1.410 178.891 177.584 -0.172 0.000 0.718 330 A CA 0.856 52.685 52.037 -0.346 0.000 0.282 330 A CB -1.927 16.465 19.000 -1.013 0.000 3.621 330 A HN 2.202 nan 8.150 nan 0.000 0.523 331 G N -1.321 107.393 108.800 -0.143 0.000 2.679 331 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.222 331 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.222 331 G C 1.507 176.380 174.900 -0.044 0.000 1.164 331 G CA 2.848 47.907 45.100 -0.067 0.000 0.769 331 G HN 1.782 nan 8.290 nan 0.000 0.610 332 V N 0.897 120.792 119.914 -0.031 0.000 2.426 332 V HA 0.128 4.248 4.120 -0.000 0.000 0.242 332 V C 3.116 179.208 176.094 -0.004 0.000 1.036 332 V CA 1.546 63.846 62.300 -0.000 0.000 1.044 332 V CB -0.805 31.059 31.823 0.069 0.000 0.688 332 V HN 0.476 nan 8.190 nan 0.000 0.462 333 G N -0.052 108.759 108.800 0.019 0.000 2.462 333 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 333 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 333 G C 1.392 176.309 174.900 0.029 0.000 1.121 333 G CA 0.990 46.127 45.100 0.063 0.000 0.758 333 G HN 0.604 nan 8.290 nan 0.000 0.559 334 E N -0.118 120.085 120.200 0.005 0.000 2.318 334 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 334 E C 1.253 177.844 176.600 -0.015 0.000 0.998 334 E CA 0.315 56.718 56.400 0.005 0.000 0.859 334 E CB 0.198 29.898 29.700 -0.000 0.000 0.812 334 E HN 0.325 nan 8.360 nan 0.000 0.492 335 N N -0.233 118.449 118.700 -0.030 0.000 2.143 335 N HA 0.018 4.758 4.740 -0.000 0.000 0.222 335 N C -0.416 175.068 175.510 -0.044 0.000 1.264 335 N CA 0.156 53.187 53.050 -0.033 0.000 0.897 335 N CB 1.600 40.071 38.487 -0.028 0.000 1.092 335 N HN -0.151 nan 8.380 nan 0.000 0.516 336 S N 1.938 117.601 115.700 -0.062 0.000 2.516 336 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 336 S C -2.024 172.514 174.600 -0.103 0.000 1.251 336 S CA -1.541 56.616 58.200 -0.071 0.000 1.153 336 S CB 1.121 64.284 63.200 -0.062 0.000 1.009 336 S HN -0.133 nan 8.310 nan 0.000 0.479 337 P HA 0.006 nan 4.420 nan 0.000 0.220 337 P C 1.181 178.431 177.300 -0.083 0.000 1.148 337 P CA 0.740 63.788 63.100 -0.087 0.000 0.803 337 P CB 0.116 31.785 31.700 -0.051 0.000 0.782 338 I N -1.296 119.238 120.570 -0.061 0.000 2.252 338 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 338 I C 2.091 178.186 176.117 -0.037 0.000 1.102 338 I CA 1.550 62.826 61.300 -0.039 0.000 1.385 338 I CB -1.057 36.927 38.000 -0.026 0.000 1.064 338 I HN -0.031 nan 8.210 nan 0.000 0.414 339 T N 0.461 114.984 114.554 -0.051 0.000 2.746 339 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 339 T C 2.039 176.671 174.700 -0.114 0.000 1.039 339 T CA 1.205 63.291 62.100 -0.023 0.000 1.142 339 T CB -0.180 68.694 68.868 0.011 0.000 0.866 339 T HN 0.268 nan 8.240 nan 0.000 0.444 340 R N 0.762 121.080 120.500 -0.303 0.000 2.081 340 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 340 R C 2.578 178.772 176.300 -0.178 0.000 1.131 340 R CA 1.115 56.879 56.100 -0.560 0.000 0.960 340 R CB -0.205 29.700 30.300 -0.659 0.000 0.856 340 R HN 0.373 nan 8.270 nan 0.000 0.436 341 E N 1.145 121.295 120.200 -0.084 0.000 2.047 341 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 341 E C 1.407 178.036 176.600 0.048 0.000 0.987 341 E CA 1.431 57.829 56.400 -0.004 0.000 0.799 341 E CB -0.060 29.633 29.700 -0.012 0.000 0.752 341 E HN 0.149 nan 8.360 nan 0.000 0.449 342 D N -0.232 120.205 120.400 0.061 0.000 2.104 342 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 342 D C 2.060 178.523 176.300 0.272 0.000 0.994 342 D CA 1.382 55.459 54.000 0.128 0.000 0.830 342 D CB 0.035 40.922 40.800 0.145 0.000 0.959 342 D HN 0.027 nan 8.370 nan 0.000 0.452 343 V N -0.273 119.801 119.914 0.267 0.000 2.343 343 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 343 V C 2.570 178.902 176.094 0.398 0.000 1.051 343 V CA 1.524 64.041 62.300 0.362 0.000 1.036 343 V CB -0.363 31.653 31.823 0.322 0.000 0.654 343 V HN 0.447 nan 8.190 nan 0.000 0.451 344 C N 0.508 119.980 119.300 0.286 0.000 2.481 344 C HA -0.037 4.423 4.460 -0.000 0.000 0.275 344 C C 3.114 178.222 174.990 0.197 0.000 1.419 344 C CA 0.783 59.948 59.018 0.245 0.000 1.773 344 C CB -1.162 26.696 27.740 0.196 0.000 1.862 344 C HN 0.778 nan 8.230 nan 0.000 0.530 345 S N 0.063 115.852 115.700 0.147 0.000 2.419 345 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 345 S C 1.342 175.961 174.600 0.031 0.000 1.016 345 S CA 1.269 59.484 58.200 0.026 0.000 0.974 345 S CB -0.843 62.297 63.200 -0.099 0.000 0.786 345 S HN 0.690 nan 8.310 nan 0.000 0.492 346 Y N 1.246 121.639 120.300 0.154 0.000 2.578 346 Y HA 0.360 4.910 4.550 -0.000 0.000 0.297 346 Y C 1.508 177.598 175.900 0.317 0.000 1.176 346 Y CA 0.308 58.522 58.100 0.190 0.000 1.315 346 Y CB -0.156 38.408 38.460 0.174 0.000 1.031 346 Y HN 0.265 nan 8.280 nan 0.000 0.524 347 L N -0.154 121.302 121.223 0.387 0.000 3.069 347 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 347 L C 1.700 178.631 176.870 0.102 0.000 1.201 347 L CA 0.072 55.081 54.840 0.281 0.000 1.015 347 L CB 0.093 42.246 42.059 0.156 0.000 1.371 347 L HN 0.264 nan 8.230 nan 0.000 0.574 348 E N 1.084 121.394 120.200 0.184 0.000 2.274 348 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 348 E C 1.931 178.586 176.600 0.092 0.000 0.996 348 E CA 0.933 57.391 56.400 0.096 0.000 0.840 348 E CB -0.357 29.398 29.700 0.093 0.000 0.772 348 E HN 0.607 nan 8.360 nan 0.000 0.491 349 F N 0.789 120.764 119.950 0.041 0.000 2.408 349 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 349 F C 1.669 177.487 175.800 0.031 0.000 1.090 349 F CA 0.615 58.636 58.000 0.034 0.000 1.427 349 F CB -0.145 38.877 39.000 0.037 0.000 1.070 349 F HN -0.096 nan 8.300 nan 0.000 0.549 350 L N 0.633 121.389 121.223 -0.779 0.000 2.567 350 L HA 0.358 4.698 4.340 -0.000 0.000 0.225 350 L C 1.595 178.313 176.870 -0.253 0.000 1.119 350 L CA 0.576 55.047 54.840 -0.615 0.000 0.871 350 L CB -0.338 41.306 42.059 -0.691 0.000 1.036 350 L HN 0.526 nan 8.230 nan 0.000 0.459 351 G N 0.544 109.252 108.800 -0.152 0.000 2.130 351 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 351 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 351 G C -0.026 174.847 174.900 -0.045 0.000 0.999 351 G CA -0.186 44.874 45.100 -0.067 0.000 0.686 351 G HN 0.059 nan 8.290 nan 0.000 0.515 352 V N 0.809 120.695 119.914 -0.045 0.000 2.406 352 V HA 0.538 4.657 4.120 -0.000 0.000 0.272 352 V C 0.485 176.594 176.094 0.026 0.000 1.043 352 V CA 0.045 62.342 62.300 -0.004 0.000 0.915 352 V CB 1.332 33.160 31.823 0.008 0.000 0.988 352 V HN 0.327 nan 8.190 nan 0.000 0.466 353 K N 4.703 125.120 120.400 0.029 0.000 2.443 353 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 353 K C -1.435 175.189 176.600 0.041 0.000 0.933 353 K CA -0.893 55.415 56.287 0.034 0.000 0.792 353 K CB 2.374 34.888 32.500 0.024 0.000 1.185 353 K HN 0.313 nan 8.250 nan 0.000 0.425 354 L N 1.636 122.885 121.223 0.044 0.000 2.360 354 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 354 L C -0.191 176.697 176.870 0.030 0.000 1.057 354 L CA -0.115 54.752 54.840 0.044 0.000 0.803 354 L CB 1.026 43.114 42.059 0.048 0.000 1.207 354 L HN 0.532 nan 8.230 nan 0.000 0.445 355 D N 1.464 121.880 120.400 0.027 0.000 2.428 355 D HA 0.159 4.799 4.640 -0.000 0.000 0.221 355 D C 0.909 177.217 176.300 0.015 0.000 1.123 355 D CA -0.101 53.911 54.000 0.019 0.000 0.869 355 D CB 0.692 41.503 40.800 0.018 0.000 1.032 355 D HN 0.389 nan 8.370 nan 0.000 0.506 356 K N 1.955 122.361 120.400 0.011 0.000 2.077 356 K HA -0.289 4.031 4.320 -0.000 0.000 0.213 356 K C 1.770 178.372 176.600 0.003 0.000 1.051 356 K CA 1.796 58.086 56.287 0.005 0.000 0.929 356 K CB 0.146 32.648 32.500 0.003 0.000 0.715 356 K HN 0.571 nan 8.250 nan 0.000 0.451 357 Q N 0.530 120.333 119.800 0.005 0.000 2.030 357 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 357 Q C 2.069 178.071 176.000 0.004 0.000 0.986 357 Q CA 1.490 57.295 55.803 0.004 0.000 0.843 357 Q CB -0.164 28.577 28.738 0.005 0.000 0.904 357 Q HN 0.245 nan 8.270 nan 0.000 0.420 358 K N 0.657 121.062 120.400 0.008 0.000 2.148 358 K HA -0.123 4.196 4.320 -0.000 0.000 0.204 358 K C 1.837 178.443 176.600 0.010 0.000 1.050 358 K CA 1.045 57.338 56.287 0.011 0.000 0.942 358 K CB -0.156 32.354 32.500 0.017 0.000 0.724 358 K HN 0.267 nan 8.250 nan 0.000 0.446 359 N N 0.909 119.614 118.700 0.007 0.000 2.142 359 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 359 N C 1.344 176.847 175.510 -0.012 0.000 1.023 359 N CA 0.966 54.015 53.050 -0.002 0.000 0.852 359 N CB 0.209 38.692 38.487 -0.006 0.000 0.998 359 N HN 0.223 nan 8.380 nan 0.000 0.424 360 E N 0.219 120.414 120.200 -0.010 0.000 2.208 360 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 360 E C 1.570 178.164 176.600 -0.009 0.000 0.988 360 E CA 0.581 56.973 56.400 -0.013 0.000 0.828 360 E CB 0.111 29.805 29.700 -0.010 0.000 0.763 360 E HN 0.445 nan 8.360 nan 0.000 0.478 361 E N 0.460 120.658 120.200 -0.004 0.000 2.072 361 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 361 E C 0.616 177.216 176.600 -0.001 0.000 0.982 361 E CA 1.179 57.578 56.400 -0.001 0.000 0.803 361 E CB 0.158 29.859 29.700 0.002 0.000 0.755 361 E HN 0.157 nan 8.360 nan 0.000 0.453 362 T N 0.564 115.119 114.554 0.002 0.000 3.781 362 T HA 0.367 4.717 4.350 -0.000 0.000 0.286 362 T C 0.005 174.705 174.700 -0.001 0.000 1.277 362 T CA -0.052 62.052 62.100 0.006 0.000 1.136 362 T CB -0.362 68.516 68.868 0.016 0.000 1.202 362 T HN 0.032 nan 8.240 nan 0.000 0.884 363 I N 0.586 121.154 120.570 -0.004 0.000 3.067 363 I HA 0.491 4.661 4.170 -0.000 0.000 0.312 363 I C -0.014 176.100 176.117 -0.006 0.000 1.073 363 I CA -1.778 59.516 61.300 -0.009 0.000 1.016 363 I CB 1.505 39.497 38.000 -0.013 0.000 1.227 363 I HN 0.408 nan 8.210 nan 0.000 0.456 364 R N 3.653 124.147 120.500 -0.009 0.000 3.358 364 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 364 R C 0.664 176.961 176.300 -0.004 0.000 0.981 364 R CA 0.680 56.774 56.100 -0.009 0.000 0.662 364 R CB -2.255 28.039 30.300 -0.010 0.000 1.037 364 R HN 1.162 nan 8.270 nan 0.000 0.460 365 G N -1.064 107.737 108.800 0.001 0.000 2.253 365 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.209 365 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.209 365 G C 0.211 175.120 174.900 0.015 0.000 0.997 365 G CA 0.092 45.196 45.100 0.007 0.000 0.640 365 G HN 0.293 nan 8.290 nan 0.000 0.496 366 K N 1.113 121.521 120.400 0.012 0.000 2.230 366 K HA 0.474 4.794 4.320 -0.000 0.000 0.253 366 K C 0.353 176.966 176.600 0.023 0.000 1.008 366 K CA 0.548 56.845 56.287 0.015 0.000 0.910 366 K CB 0.556 33.063 32.500 0.011 0.000 0.994 366 K HN 0.595 nan 8.250 nan 0.000 0.495 367 E N -0.257 119.957 120.200 0.023 0.000 2.340 367 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 367 E C -0.676 175.937 176.600 0.023 0.000 0.891 367 E CA -1.035 55.381 56.400 0.027 0.000 0.757 367 E CB 2.069 31.785 29.700 0.028 0.000 1.231 367 E HN 0.665 nan 8.360 nan 0.000 0.439 368 G N 1.749 110.565 108.800 0.027 0.000 2.320 368 G HA2 0.275 4.235 3.960 -0.000 0.000 0.296 368 G HA3 0.275 4.235 3.960 -0.000 0.000 0.296 368 G C -1.339 173.581 174.900 0.032 0.000 1.306 368 G CA -0.997 44.117 45.100 0.024 0.000 0.836 368 G HN 0.529 nan 8.290 nan 0.000 0.517 369 I N 0.753 121.340 120.570 0.028 0.000 2.472 369 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 369 I C 0.924 177.065 176.117 0.041 0.000 1.016 369 I CA -0.427 60.893 61.300 0.035 0.000 1.348 369 I CB 1.371 39.386 38.000 0.025 0.000 1.417 369 I HN 0.488 nan 8.210 nan 0.000 0.521 370 I N 1.553 122.157 120.570 0.057 0.000 4.323 370 I HA 0.091 4.261 4.170 -0.000 0.000 0.328 370 I C 0.835 176.984 176.117 0.053 0.000 1.310 370 I CA -0.104 61.230 61.300 0.056 0.000 1.186 370 I CB -0.088 37.956 38.000 0.073 0.000 1.130 370 I HN 0.521 nan 8.210 nan 0.000 0.411 371 S N 2.086 117.819 115.700 0.054 0.000 2.572 371 S HA 0.208 4.678 4.470 -0.000 0.000 0.279 371 S C 0.657 175.275 174.600 0.030 0.000 1.341 371 S CA -0.370 57.856 58.200 0.043 0.000 1.043 371 S CB 0.256 63.478 63.200 0.038 0.000 0.887 371 S HN 0.401 nan 8.310 nan 0.000 0.516 372 T N -0.435 114.134 114.554 0.025 0.000 2.926 372 T HA 0.265 4.615 4.350 -0.000 0.000 0.307 372 T C -1.664 173.045 174.700 0.015 0.000 1.059 372 T CA -1.400 60.711 62.100 0.019 0.000 1.122 372 T CB -0.041 68.837 68.868 0.017 0.000 0.972 372 T HN 0.387 nan 8.240 nan 0.000 0.545 373 P HA -0.250 nan 4.420 nan 0.000 0.222 373 P C 1.282 178.588 177.300 0.009 0.000 1.157 373 P CA 1.824 64.930 63.100 0.011 0.000 0.905 373 P CB -0.066 31.640 31.700 0.009 0.000 0.792 374 D N -1.657 118.748 120.400 0.009 0.000 2.347 374 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 374 D C 0.611 176.914 176.300 0.006 0.000 0.976 374 D CA 0.208 54.213 54.000 0.007 0.000 0.884 374 D CB -0.412 40.392 40.800 0.008 0.000 0.915 374 D HN 0.094 nan 8.370 nan 0.000 0.526 375 S N 0.463 116.167 115.700 0.008 0.000 2.544 375 S HA 0.020 4.489 4.470 -0.000 0.000 0.290 375 S C 1.122 175.722 174.600 -0.001 0.000 1.276 375 S CA -0.432 57.771 58.200 0.005 0.000 1.075 375 S CB 0.819 64.026 63.200 0.012 0.000 0.849 375 S HN 0.128 nan 8.310 nan 0.000 0.494 376 R N 2.828 123.322 120.500 -0.010 0.000 2.153 376 R HA 0.114 4.454 4.340 -0.000 0.000 0.218 376 R C -0.096 176.192 176.300 -0.021 0.000 1.072 376 R CA 0.615 56.705 56.100 -0.016 0.000 0.990 376 R CB 0.162 30.447 30.300 -0.024 0.000 0.889 376 R HN 0.464 nan 8.270 nan 0.000 0.452 377 V N 2.183 122.082 119.914 -0.026 0.000 2.448 377 V HA 0.197 4.317 4.120 -0.000 0.000 0.295 377 V C -0.328 175.762 176.094 -0.007 0.000 1.025 377 V CA -1.000 61.285 62.300 -0.025 0.000 0.859 377 V CB 1.849 33.644 31.823 -0.048 0.000 0.988 377 V HN 0.068 nan 8.190 nan 0.000 0.431 378 K N 3.490 123.889 120.400 -0.003 0.000 2.249 378 K HA 0.611 4.931 4.320 -0.000 0.000 0.280 378 K C -0.928 175.680 176.600 0.014 0.000 1.033 378 K CA -0.436 55.856 56.287 0.009 0.000 0.946 378 K CB 2.024 34.529 32.500 0.008 0.000 1.005 378 K HN 0.402 nan 8.250 nan 0.000 0.469 379 V N 4.549 124.487 119.914 0.040 0.000 2.487 379 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 379 V C -0.626 175.521 176.094 0.090 0.000 1.028 379 V CA -0.965 61.377 62.300 0.071 0.000 0.860 379 V CB 1.278 33.186 31.823 0.142 0.000 0.991 379 V HN 0.541 nan 8.190 nan 0.000 0.427 380 L N 4.908 126.183 121.223 0.086 0.000 2.370 380 L HA 0.695 5.035 4.340 -0.000 0.000 0.266 380 L C -0.421 176.533 176.870 0.140 0.000 1.002 380 L CA -0.679 54.211 54.840 0.084 0.000 0.818 380 L CB 2.191 44.269 42.059 0.032 0.000 1.325 380 L HN 0.351 nan 8.230 nan 0.000 0.418 381 V N 2.857 122.844 119.914 0.121 0.000 2.328 381 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 381 V C -0.381 175.756 176.094 0.071 0.000 1.021 381 V CA -0.555 61.821 62.300 0.127 0.000 0.838 381 V CB 1.533 33.413 31.823 0.096 0.000 0.999 381 V HN 0.462 nan 8.190 nan 0.000 0.447 382 V N 8.030 127.983 119.914 0.063 0.000 2.305 382 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 382 V C -2.237 173.894 176.094 0.062 0.000 1.020 382 V CA -1.859 60.459 62.300 0.030 0.000 0.811 382 V CB 1.746 33.549 31.823 -0.033 0.000 1.031 382 V HN 0.693 nan 8.190 nan 0.000 0.439 383 P HA 0.005 nan 4.420 nan 0.000 0.261 383 P C 0.251 177.651 177.300 0.166 0.000 1.183 383 P CA 0.618 63.770 63.100 0.086 0.000 0.761 383 P CB 0.548 32.288 31.700 0.065 0.000 0.785 384 T N 2.873 117.516 114.554 0.148 0.000 2.899 384 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 384 T C 0.259 175.005 174.700 0.076 0.000 1.033 384 T CA -0.137 62.096 62.100 0.221 0.000 1.084 384 T CB -0.337 68.633 68.868 0.171 0.000 0.979 384 T HN 0.347 nan 8.240 nan 0.000 0.532 385 N N 2.644 121.259 118.700 -0.141 0.000 2.716 385 N HA 0.167 4.907 4.740 -0.000 0.000 0.245 385 N C 0.517 175.731 175.510 -0.494 0.000 1.495 385 N CA -0.311 52.534 53.050 -0.342 0.000 0.759 385 N CB 0.713 38.963 38.487 -0.395 0.000 1.261 385 N HN 0.721 nan 8.380 nan 0.000 0.515 386 E N 0.039 120.090 120.200 -0.249 0.000 2.204 386 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 386 E C 0.536 177.021 176.600 -0.192 0.000 0.990 386 E CA 1.156 57.437 56.400 -0.198 0.000 0.821 386 E CB 0.451 30.098 29.700 -0.087 0.000 0.750 386 E HN 0.487 nan 8.360 nan 0.000 0.477 387 E N 0.734 120.829 120.200 -0.174 0.000 2.047 387 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 387 E C 1.890 178.394 176.600 -0.160 0.000 0.987 387 E CA 0.477 56.794 56.400 -0.139 0.000 0.799 387 E CB -0.196 29.440 29.700 -0.107 0.000 0.752 387 E HN 0.082 nan 8.360 nan 0.000 0.449 388 L N 0.262 121.356 121.223 -0.214 0.000 2.079 388 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 388 L C 2.169 178.921 176.870 -0.197 0.000 1.081 388 L CA 1.685 56.404 54.840 -0.201 0.000 0.752 388 L CB -0.417 41.497 42.059 -0.240 0.000 0.896 388 L HN 0.210 nan 8.230 nan 0.000 0.433 389 M N -0.499 118.930 119.600 -0.285 0.000 2.108 389 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 389 M C 2.085 178.325 176.300 -0.101 0.000 1.066 389 M CA 1.866 57.063 55.300 -0.172 0.000 1.107 389 M CB -0.579 31.913 32.600 -0.180 0.000 1.356 389 M HN 0.317 nan 8.290 nan 0.000 0.406 390 I N -0.173 120.329 120.570 -0.113 0.000 2.142 390 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 390 I C 2.406 178.476 176.117 -0.078 0.000 1.078 390 I CA 1.261 62.506 61.300 -0.092 0.000 1.343 390 I CB -0.851 37.087 38.000 -0.103 0.000 1.046 390 I HN 0.399 nan 8.210 nan 0.000 0.405 391 A N 0.737 123.509 122.820 -0.081 0.000 1.948 391 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 391 A C 2.395 179.954 177.584 -0.042 0.000 1.177 391 A CA 1.785 53.785 52.037 -0.062 0.000 0.636 391 A CB -0.654 18.310 19.000 -0.060 0.000 0.815 391 A HN 0.348 nan 8.150 nan 0.000 0.449 392 R N -0.847 119.630 120.500 -0.039 0.000 2.092 392 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 392 R C 1.551 177.846 176.300 -0.010 0.000 1.119 392 R CA 1.431 57.521 56.100 -0.017 0.000 0.970 392 R CB -0.328 29.970 30.300 -0.003 0.000 0.864 392 R HN 0.475 nan 8.270 nan 0.000 0.440 393 D N -0.579 119.811 120.400 -0.017 0.000 2.144 393 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 393 D C 1.728 178.023 176.300 -0.009 0.000 0.978 393 D CA 1.316 55.312 54.000 -0.007 0.000 0.833 393 D CB -0.182 40.611 40.800 -0.011 0.000 0.961 393 D HN 0.105 nan 8.370 nan 0.000 0.470 394 T N 0.522 115.062 114.554 -0.023 0.000 2.674 394 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 394 T C 1.817 176.511 174.700 -0.011 0.000 1.039 394 T CA 1.571 63.658 62.100 -0.022 0.000 1.150 394 T CB -0.195 68.650 68.868 -0.038 0.000 0.864 394 T HN 0.153 nan 8.240 nan 0.000 0.427 395 K N 1.253 121.646 120.400 -0.012 0.000 2.034 395 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 395 K C 2.244 178.846 176.600 0.003 0.000 1.051 395 K CA 1.836 58.120 56.287 -0.005 0.000 0.931 395 K CB -0.124 32.373 32.500 -0.005 0.000 0.715 395 K HN 0.410 nan 8.250 nan 0.000 0.446 396 E N 0.302 120.506 120.200 0.007 0.000 2.038 396 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 396 E C 2.192 178.802 176.600 0.016 0.000 1.000 396 E CA 1.800 58.208 56.400 0.013 0.000 0.803 396 E CB -0.226 29.485 29.700 0.018 0.000 0.750 396 E HN 0.395 nan 8.360 nan 0.000 0.448 397 I N 0.776 121.357 120.570 0.018 0.000 2.127 397 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 397 I C 2.500 178.628 176.117 0.018 0.000 1.075 397 I CA 0.862 62.176 61.300 0.023 0.000 1.334 397 I CB -0.338 37.677 38.000 0.026 0.000 1.040 397 I HN -0.019 nan 8.210 nan 0.000 0.405 398 V N 0.495 120.416 119.914 0.012 0.000 2.332 398 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 398 V C 0.856 176.956 176.094 0.010 0.000 1.055 398 V CA 1.405 63.711 62.300 0.010 0.000 1.038 398 V CB -0.727 31.099 31.823 0.004 0.000 0.651 398 V HN 0.416 nan 8.190 nan 0.000 0.450 399 E N 1.005 121.211 120.200 0.010 0.000 2.037 399 E HA 0.297 4.647 4.350 -0.000 0.000 0.253 399 E C 0.020 176.628 176.600 0.013 0.000 1.265 399 E CA 0.342 56.748 56.400 0.010 0.000 0.972 399 E CB 0.057 29.763 29.700 0.010 0.000 1.054 399 E HN 0.386 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.408 120.400 0.013 0.000 2.780 400 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 400 K CA 0.000 56.296 56.287 0.015 0.000 0.838 400 K CB 0.000 32.511 32.500 0.018 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543