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_F 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 R N 2.665 123.160 120.500 -0.008 0.000 2.275 2 R HA 0.648 4.988 4.340 -0.000 0.000 0.326 2 R C -1.227 175.063 176.300 -0.017 0.000 0.973 2 R CA -0.562 55.533 56.100 -0.009 0.000 0.854 2 R CB 1.838 32.134 30.300 -0.007 0.000 1.156 2 R HN 0.411 nan 8.270 nan 0.000 0.487 3 V N 4.824 124.726 119.914 -0.021 0.000 2.427 3 V HA 0.263 4.383 4.120 -0.000 0.000 0.286 3 V C -0.324 175.748 176.094 -0.036 0.000 1.034 3 V CA -0.875 61.404 62.300 -0.034 0.000 0.893 3 V CB 1.548 33.347 31.823 -0.041 0.000 0.982 3 V HN 0.499 nan 8.190 nan 0.000 0.452 4 L N 6.964 128.156 121.223 -0.052 0.000 2.257 4 L HA 0.549 4.889 4.340 -0.000 0.000 0.290 4 L C -0.320 176.492 176.870 -0.097 0.000 1.044 4 L CA 0.329 55.137 54.840 -0.054 0.000 0.810 4 L CB 1.291 43.309 42.059 -0.069 0.000 1.193 4 L HN 0.451 nan 8.230 nan 0.000 0.425 5 V N 7.222 127.098 119.914 -0.063 0.000 2.370 5 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 5 V C 0.282 176.333 176.094 -0.071 0.000 1.029 5 V CA -0.316 61.927 62.300 -0.096 0.000 0.870 5 V CB 1.218 32.998 31.823 -0.071 0.000 0.984 5 V HN 0.646 nan 8.190 nan 0.000 0.451 6 I N 4.564 125.043 120.570 -0.151 0.000 2.530 6 I HA 0.462 4.632 4.170 -0.000 0.000 0.297 6 I C -0.064 176.044 176.117 -0.015 0.000 1.011 6 I CA -0.355 60.901 61.300 -0.073 0.000 1.107 6 I CB 1.906 39.822 38.000 -0.140 0.000 1.285 6 I HN 0.678 nan 8.210 nan 0.000 0.436 7 N N 4.154 122.881 118.700 0.044 0.000 2.609 7 N HA 0.235 4.975 4.740 -0.000 0.000 0.268 7 N C -1.359 174.207 175.510 0.094 0.000 1.106 7 N CA -0.361 52.723 53.050 0.056 0.000 0.823 7 N CB 1.025 39.531 38.487 0.031 0.000 1.263 7 N HN 0.585 nan 8.380 nan 0.000 0.533 8 S N 1.423 117.190 115.700 0.112 0.000 2.420 8 S HA 0.567 5.037 4.470 -0.000 0.000 0.313 8 S C 0.631 175.305 174.600 0.124 0.000 1.079 8 S CA -0.751 57.535 58.200 0.144 0.000 1.104 8 S CB 1.529 64.817 63.200 0.146 0.000 0.969 8 S HN 0.499 nan 8.310 nan 0.000 0.471 9 G N 1.399 110.293 108.800 0.156 0.000 2.511 9 G HA2 0.445 4.405 3.960 -0.000 0.000 0.316 9 G HA3 0.445 4.405 3.960 -0.000 0.000 0.316 9 G C 0.909 175.925 174.900 0.193 0.000 1.210 9 G CA -0.425 44.762 45.100 0.145 0.000 0.969 9 G HN 0.826 nan 8.290 nan 0.000 0.492 10 S N -1.123 114.643 115.700 0.110 0.000 2.419 10 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 10 S C 1.972 176.669 174.600 0.161 0.000 1.019 10 S CA 1.877 60.149 58.200 0.120 0.000 0.982 10 S CB -0.102 63.106 63.200 0.013 0.000 0.789 10 S HN 0.434 nan 8.310 nan 0.000 0.490 11 S N 0.382 116.139 115.700 0.094 0.000 2.540 11 S HA 0.399 4.869 4.470 -0.000 0.000 0.222 11 S C 0.220 174.809 174.600 -0.017 0.000 1.008 11 S CA 0.085 58.298 58.200 0.022 0.000 0.939 11 S CB 0.139 63.346 63.200 0.012 0.000 0.865 11 S HN 0.810 nan 8.310 nan 0.000 0.499 12 S N 0.220 115.944 115.700 0.039 0.000 2.547 12 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 12 S C -1.249 173.412 174.600 0.101 0.000 1.150 12 S CA -0.894 57.320 58.200 0.024 0.000 0.850 12 S CB 0.997 64.217 63.200 0.033 0.000 1.118 12 S HN 0.191 nan 8.310 nan 0.000 0.461 13 I N 2.156 122.783 120.570 0.094 0.000 2.377 13 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 13 I C -0.198 176.004 176.117 0.141 0.000 0.987 13 I CA -0.669 60.721 61.300 0.151 0.000 1.185 13 I CB 1.861 39.962 38.000 0.169 0.000 1.341 13 I HN 0.790 nan 8.210 nan 0.000 0.455 14 K N 6.440 126.909 120.400 0.116 0.000 2.324 14 K HA 0.620 4.940 4.320 -0.000 0.000 0.253 14 K C -1.534 175.112 176.600 0.076 0.000 0.932 14 K CA -0.782 55.537 56.287 0.054 0.000 0.799 14 K CB 1.843 34.329 32.500 -0.023 0.000 1.154 14 K HN 0.566 nan 8.250 nan 0.000 0.425 15 Y N -0.939 119.357 120.300 -0.006 0.000 2.570 15 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 15 Y C -1.066 174.825 175.900 -0.015 0.000 1.014 15 Y CA -1.144 56.941 58.100 -0.024 0.000 1.063 15 Y CB 1.958 40.398 38.460 -0.034 0.000 1.272 15 Y HN 0.577 nan 8.280 nan 0.000 0.477 16 Q N 2.181 122.051 119.800 0.116 0.000 2.372 16 Q HA 0.502 4.842 4.340 -0.000 0.000 0.273 16 Q C -2.027 174.042 176.000 0.115 0.000 1.078 16 Q CA -1.190 54.658 55.803 0.075 0.000 0.806 16 Q CB 3.358 32.088 28.738 -0.013 0.000 1.332 16 Q HN 0.780 nan 8.270 nan 0.000 0.435 17 L N 3.648 124.943 121.223 0.120 0.000 2.301 17 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 17 L C -1.413 175.479 176.870 0.037 0.000 1.022 17 L CA -0.037 54.847 54.840 0.073 0.000 0.854 17 L CB 0.690 42.802 42.059 0.088 0.000 1.226 17 L HN 0.537 nan 8.230 nan 0.000 0.429 18 I N 3.603 124.179 120.570 0.010 0.000 2.392 18 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 18 I C 0.224 176.339 176.117 -0.003 0.000 0.985 18 I CA -0.563 60.736 61.300 -0.002 0.000 1.221 18 I CB 1.615 39.604 38.000 -0.019 0.000 1.366 18 I HN 0.448 nan 8.210 nan 0.000 0.467 19 E N 6.906 127.105 120.200 -0.000 0.000 1.993 19 E HA 0.155 4.505 4.350 -0.000 0.000 0.271 19 E C 0.747 177.345 176.600 -0.002 0.000 1.008 19 E CA -0.453 55.946 56.400 -0.000 0.000 0.814 19 E CB 0.829 30.531 29.700 0.004 0.000 1.098 19 E HN 0.576 nan 8.360 nan 0.000 0.407 20 M N 2.258 121.855 119.600 -0.005 0.000 2.147 20 M HA -0.282 4.198 4.480 -0.000 0.000 0.253 20 M C 1.436 177.736 176.300 -0.000 0.000 1.075 20 M CA 1.928 57.225 55.300 -0.005 0.000 1.085 20 M CB -0.931 31.666 32.600 -0.005 0.000 1.305 20 M HN 0.494 nan 8.290 nan 0.000 0.409 21 E N -0.733 119.467 120.200 0.001 0.000 2.070 21 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 21 E C 2.050 178.653 176.600 0.004 0.000 1.004 21 E CA 1.577 57.979 56.400 0.003 0.000 0.805 21 E CB -0.427 29.275 29.700 0.003 0.000 0.744 21 E HN 0.676 nan 8.360 nan 0.000 0.451 22 G N -0.159 108.643 108.800 0.004 0.000 2.838 22 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.210 22 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.210 22 G C 0.192 175.095 174.900 0.005 0.000 1.153 22 G CA -0.137 44.966 45.100 0.005 0.000 0.778 22 G HN 0.185 nan 8.290 nan 0.000 0.539 23 E N -0.545 119.656 120.200 0.002 0.000 2.389 23 E HA -0.164 4.186 4.350 -0.000 0.000 0.243 23 E C -0.340 176.258 176.600 -0.002 0.000 1.154 23 E CA 0.508 56.907 56.400 -0.001 0.000 0.723 23 E CB -0.897 28.806 29.700 0.004 0.000 1.261 23 E HN 0.465 nan 8.360 nan 0.000 0.390 24 K N 0.202 120.601 120.400 -0.001 0.000 2.182 24 K HA 0.412 4.732 4.320 -0.000 0.000 0.262 24 K C -0.128 176.472 176.600 0.000 0.000 0.957 24 K CA -0.677 55.610 56.287 -0.000 0.000 0.842 24 K CB 2.063 34.565 32.500 0.003 0.000 1.099 24 K HN -0.134 nan 8.250 nan 0.000 0.438 25 V N 5.549 125.462 119.914 -0.002 0.000 2.415 25 V HA -0.049 4.071 4.120 -0.000 0.000 0.267 25 V C 1.085 177.188 176.094 0.016 0.000 1.042 25 V CA 0.073 62.375 62.300 0.003 0.000 1.000 25 V CB 0.533 32.352 31.823 -0.008 0.000 1.015 25 V HN 0.688 nan 8.190 nan 0.000 0.478 26 L N 5.558 126.799 121.223 0.031 0.000 2.109 26 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 26 L C 0.944 177.852 176.870 0.063 0.000 1.086 26 L CA 1.233 56.098 54.840 0.041 0.000 0.760 26 L CB -0.501 41.585 42.059 0.045 0.000 0.910 26 L HN 0.964 nan 8.230 nan 0.000 0.437 27 C N -2.440 116.918 119.300 0.096 0.000 3.303 27 C HA 0.647 5.107 4.460 -0.000 0.000 0.340 27 C C -0.780 174.297 174.990 0.145 0.000 1.274 27 C CA -1.387 57.713 59.018 0.138 0.000 1.234 27 C CB 1.448 29.359 27.740 0.285 0.000 1.532 27 C HN 0.461 nan 8.230 nan 0.000 0.483 28 K N 1.955 122.400 120.400 0.074 0.000 2.522 28 K HA 0.984 5.304 4.320 -0.000 0.000 0.275 28 K C -0.275 176.107 176.600 -0.363 0.000 1.006 28 K CA 0.009 56.203 56.287 -0.155 0.000 0.890 28 K CB 1.819 34.227 32.500 -0.154 0.000 1.475 28 K HN 2.305 nan 8.250 nan 0.000 0.441 29 G N 0.222 108.435 108.800 -0.979 0.000 2.341 29 G HA2 0.460 4.420 3.960 -0.000 0.000 0.299 29 G HA3 0.460 4.420 3.960 -0.000 0.000 0.299 29 G C -2.046 172.466 174.900 -0.647 0.000 1.274 29 G CA -0.707 43.973 45.100 -0.700 0.000 0.853 29 G HN 0.734 nan 8.290 nan 0.000 0.493 30 I N -0.188 120.268 120.570 -0.189 0.000 2.680 30 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 30 I C -0.519 175.660 176.117 0.104 0.000 1.244 30 I CA -1.066 60.224 61.300 -0.016 0.000 1.042 30 I CB 1.922 39.903 38.000 -0.032 0.000 1.277 30 I HN 1.000 nan 8.210 nan 0.000 0.423 31 A N 6.633 129.532 122.820 0.131 0.000 2.260 31 A HA 0.575 4.895 4.320 -0.000 0.000 0.312 31 A C -0.455 177.146 177.584 0.027 0.000 1.321 31 A CA -0.295 51.790 52.037 0.079 0.000 0.928 31 A CB 0.418 19.455 19.000 0.063 0.000 1.158 31 A HN 0.798 nan 8.150 nan 0.000 0.542 32 E N 0.906 121.114 120.200 0.014 0.000 2.222 32 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 32 E C -0.335 176.253 176.600 -0.020 0.000 0.963 32 E CA -0.904 55.495 56.400 -0.002 0.000 0.837 32 E CB 0.925 30.628 29.700 0.005 0.000 1.183 32 E HN 0.630 nan 8.360 nan 0.000 0.403 33 R N 0.853 121.339 120.500 -0.024 0.000 3.422 33 R HA -0.202 4.138 4.340 -0.000 0.000 0.267 33 R C -0.442 175.829 176.300 -0.050 0.000 1.074 33 R CA 0.151 56.234 56.100 -0.029 0.000 0.718 33 R CB -2.058 28.231 30.300 -0.018 0.000 1.157 33 R HN 0.511 nan 8.270 nan 0.000 0.440 34 I N 0.429 120.946 120.570 -0.088 0.000 2.598 34 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 34 I C 1.762 177.822 176.117 -0.095 0.000 1.140 34 I CA 1.585 62.803 61.300 -0.135 0.000 1.420 34 I CB 0.704 38.521 38.000 -0.304 0.000 1.387 34 I HN 0.587 nan 8.210 nan 0.000 0.553 35 G N 5.838 114.598 108.800 -0.066 0.000 2.336 35 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 35 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 35 G C 0.310 175.196 174.900 -0.024 0.000 1.053 35 G CA -0.195 44.884 45.100 -0.035 0.000 0.625 35 G HN 0.512 nan 8.290 nan 0.000 0.511 36 I N 1.235 121.789 120.570 -0.026 0.000 2.970 36 I HA 0.489 4.659 4.170 -0.000 0.000 0.310 36 I C 0.849 176.957 176.117 -0.016 0.000 1.010 36 I CA -0.799 60.490 61.300 -0.017 0.000 1.228 36 I CB 1.018 39.009 38.000 -0.016 0.000 1.433 36 I HN 0.237 nan 8.210 nan 0.000 0.573 37 E N 1.345 121.538 120.200 -0.012 0.000 2.383 37 E HA 0.272 4.622 4.350 -0.000 0.000 0.264 37 E C 0.542 177.137 176.600 -0.009 0.000 1.050 37 E CA 0.505 56.899 56.400 -0.009 0.000 0.896 37 E CB 0.679 30.375 29.700 -0.007 0.000 0.982 37 E HN 0.806 nan 8.360 nan 0.000 0.424 38 G N 3.101 111.896 108.800 -0.007 0.000 2.295 38 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.287 38 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.287 38 G C 0.002 174.898 174.900 -0.006 0.000 1.055 38 G CA 0.452 45.549 45.100 -0.005 0.000 0.922 38 G HN 0.627 nan 8.290 nan 0.000 0.503 39 S N -0.747 114.947 115.700 -0.011 0.000 2.579 39 S HA 0.734 5.204 4.470 -0.000 0.000 0.275 39 S C 0.433 175.031 174.600 -0.005 0.000 1.345 39 S CA 0.444 58.636 58.200 -0.014 0.000 1.031 39 S CB 1.622 64.806 63.200 -0.027 0.000 0.892 39 S HN 1.503 nan 8.310 nan 0.000 0.529 40 R N -0.028 120.473 120.500 0.001 0.000 2.712 40 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 40 R C -2.085 174.234 176.300 0.031 0.000 1.032 40 R CA -1.136 54.973 56.100 0.016 0.000 0.874 40 R CB 0.753 31.065 30.300 0.020 0.000 1.256 40 R HN 0.549 nan 8.270 nan 0.000 0.468 41 L N 1.415 122.668 121.223 0.051 0.000 2.305 41 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 41 L C -1.348 175.591 176.870 0.115 0.000 1.013 41 L CA -0.633 54.260 54.840 0.088 0.000 0.819 41 L CB 2.103 44.212 42.059 0.083 0.000 1.227 41 L HN 0.533 nan 8.230 nan 0.000 0.417 42 V N 5.561 125.545 119.914 0.116 0.000 2.350 42 V HA 0.351 4.471 4.120 -0.000 0.000 0.276 42 V C -0.455 175.751 176.094 0.188 0.000 1.028 42 V CA -0.397 61.973 62.300 0.116 0.000 0.860 42 V CB 0.921 32.773 31.823 0.048 0.000 0.990 42 V HN 0.808 nan 8.190 nan 0.000 0.453 43 H N 6.080 125.213 119.070 0.106 0.000 2.658 43 H HA 0.588 5.144 4.556 -0.000 0.000 0.337 43 H C -0.560 174.847 175.328 0.132 0.000 1.009 43 H CA -1.012 55.128 56.048 0.154 0.000 1.231 43 H CB 1.152 31.048 29.762 0.222 0.000 1.508 43 H HN 0.567 nan 8.280 nan 0.000 0.517 44 R N 4.011 124.495 120.500 -0.027 0.000 2.387 44 R HA 0.371 4.711 4.340 -0.000 0.000 0.314 44 R C -1.132 175.065 176.300 -0.173 0.000 0.958 44 R CA -0.790 55.239 56.100 -0.118 0.000 0.846 44 R CB 2.198 32.458 30.300 -0.068 0.000 1.147 44 R HN 0.243 nan 8.270 nan 0.000 0.447 45 V N 3.747 123.563 119.914 -0.164 0.000 2.320 45 V HA 0.421 4.541 4.120 -0.000 0.000 0.268 45 V C 0.901 176.967 176.094 -0.045 0.000 1.021 45 V CA 0.059 62.301 62.300 -0.097 0.000 0.813 45 V CB 0.493 32.256 31.823 -0.101 0.000 1.054 45 V HN 1.117 nan 8.190 nan 0.000 0.444 46 G N 4.558 113.336 108.800 -0.036 0.000 2.565 46 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.295 46 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.295 46 G C 0.531 175.405 174.900 -0.043 0.000 1.165 46 G CA 0.770 45.852 45.100 -0.029 0.000 0.977 46 G HN 0.535 nan 8.290 nan 0.000 0.546 47 D N 2.056 122.432 120.400 -0.041 0.000 2.183 47 D HA 0.147 4.787 4.640 -0.000 0.000 0.203 47 D C 1.321 177.571 176.300 -0.084 0.000 0.969 47 D CA 1.226 55.194 54.000 -0.052 0.000 0.842 47 D CB -0.083 40.693 40.800 -0.040 0.000 0.957 47 D HN 0.682 nan 8.370 nan 0.000 0.484 48 E N 0.751 120.891 120.200 -0.101 0.000 2.354 48 E HA 0.207 4.557 4.350 -0.000 0.000 0.269 48 E C 0.101 176.539 176.600 -0.271 0.000 1.036 48 E CA -0.144 56.131 56.400 -0.209 0.000 0.876 48 E CB 1.272 30.870 29.700 -0.169 0.000 1.009 48 E HN -0.110 nan 8.360 nan 0.000 0.416 49 K N 3.341 123.523 120.400 -0.362 0.000 2.483 49 K HA 0.183 4.503 4.320 -0.000 0.000 0.256 49 K C -1.239 175.155 176.600 -0.344 0.000 0.961 49 K CA -0.540 55.593 56.287 -0.257 0.000 0.873 49 K CB 0.604 33.021 32.500 -0.138 0.000 1.107 49 K HN 0.537 nan 8.250 nan 0.000 0.432 50 H N 2.557 121.620 119.070 -0.012 0.000 2.467 50 H HA 0.262 4.818 4.556 -0.000 0.000 0.326 50 H C -0.687 174.677 175.328 0.061 0.000 1.094 50 H CA -0.757 55.308 56.048 0.028 0.000 1.253 50 H CB 1.899 31.689 29.762 0.047 0.000 1.439 50 H HN 0.194 nan 8.280 nan 0.000 0.479 51 V N 6.043 126.042 119.914 0.141 0.000 2.347 51 V HA 0.227 4.346 4.120 -0.000 0.000 0.280 51 V C 0.351 176.502 176.094 0.096 0.000 1.021 51 V CA -0.448 61.911 62.300 0.099 0.000 0.847 51 V CB 0.981 32.834 31.823 0.051 0.000 0.990 51 V HN 0.565 nan 8.190 nan 0.000 0.444 52 I N 5.011 125.634 120.570 0.088 0.000 2.355 52 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 52 I C 0.088 176.228 176.117 0.038 0.000 0.999 52 I CA -0.614 60.722 61.300 0.060 0.000 1.163 52 I CB 1.501 39.533 38.000 0.054 0.000 1.316 52 I HN 0.501 nan 8.210 nan 0.000 0.454 53 E N 7.401 127.618 120.200 0.027 0.000 2.289 53 E HA 0.493 4.843 4.350 -0.000 0.000 0.278 53 E C -0.461 176.144 176.600 0.009 0.000 1.032 53 E CA -0.284 56.126 56.400 0.016 0.000 0.854 53 E CB 2.235 31.942 29.700 0.013 0.000 1.046 53 E HN 0.506 nan 8.360 nan 0.000 0.409 54 R N 1.919 122.421 120.500 0.003 0.000 2.728 54 R HA 0.066 4.406 4.340 -0.000 0.000 0.259 54 R C -1.198 175.098 176.300 -0.008 0.000 1.057 54 R CA -0.500 55.598 56.100 -0.003 0.000 0.908 54 R CB 1.280 31.577 30.300 -0.005 0.000 1.259 54 R HN 0.455 nan 8.270 nan 0.000 0.472 55 E N 3.127 123.321 120.200 -0.010 0.000 2.415 55 E HA 0.090 4.440 4.350 -0.000 0.000 0.260 55 E C -0.671 175.918 176.600 -0.020 0.000 1.016 55 E CA 0.423 56.815 56.400 -0.014 0.000 0.924 55 E CB 0.589 30.282 29.700 -0.012 0.000 0.961 55 E HN 0.248 nan 8.360 nan 0.000 0.459 56 L N 6.788 127.995 121.223 -0.028 0.000 2.417 56 L HA 0.248 4.588 4.340 -0.000 0.000 0.259 56 L C -1.663 175.179 176.870 -0.046 0.000 1.023 56 L CA -1.600 53.217 54.840 -0.039 0.000 0.901 56 L CB 1.370 43.397 42.059 -0.053 0.000 1.227 56 L HN 0.423 nan 8.230 nan 0.000 0.454 57 P HA -0.074 nan 4.420 nan 0.000 0.220 57 P C -0.276 177.008 177.300 -0.026 0.000 1.152 57 P CA 1.100 64.186 63.100 -0.024 0.000 0.812 57 P CB 0.215 31.909 31.700 -0.011 0.000 0.792 58 D N -2.923 117.461 120.400 -0.027 0.000 2.744 58 D HA 0.067 4.707 4.640 -0.000 0.000 0.304 58 D C 0.715 176.989 176.300 -0.042 0.000 1.179 58 D CA -0.768 53.230 54.000 -0.003 0.000 1.024 58 D CB -0.140 40.700 40.800 0.067 0.000 1.453 58 D HN -0.174 nan 8.370 nan 0.000 0.529 59 H N -0.638 118.433 119.070 0.002 0.000 2.423 59 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 59 H C 1.636 176.965 175.328 0.001 0.000 1.075 59 H CA 1.954 58.005 56.048 0.006 0.000 1.342 59 H CB 0.233 30.001 29.762 0.011 0.000 1.395 59 H HN 0.604 nan 8.280 nan 0.000 0.530 60 E N 0.681 120.948 120.200 0.112 0.000 2.017 60 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 60 E C 1.662 178.273 176.600 0.019 0.000 0.997 60 E CA 1.082 57.513 56.400 0.053 0.000 0.804 60 E CB 0.199 29.920 29.700 0.035 0.000 0.757 60 E HN 0.338 nan 8.360 nan 0.000 0.448 61 E N 0.234 120.438 120.200 0.007 0.000 2.204 61 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 61 E C 1.757 178.343 176.600 -0.024 0.000 0.990 61 E CA 0.980 57.373 56.400 -0.012 0.000 0.821 61 E CB -0.312 29.380 29.700 -0.014 0.000 0.750 61 E HN 0.396 nan 8.360 nan 0.000 0.477 62 A N 0.836 123.639 122.820 -0.028 0.000 1.873 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.215 62 A C 2.219 179.782 177.584 -0.035 0.000 1.186 62 A CA 1.183 53.197 52.037 -0.038 0.000 0.616 62 A CB -0.606 18.354 19.000 -0.067 0.000 0.823 62 A HN 0.270 nan 8.150 nan 0.000 0.442 63 L N -0.057 121.157 121.223 -0.014 0.000 2.131 63 L HA -0.104 4.235 4.340 -0.000 0.000 0.210 63 L C 2.216 179.041 176.870 -0.075 0.000 1.092 63 L CA 2.436 57.253 54.840 -0.038 0.000 0.759 63 L CB -0.586 41.476 42.059 0.005 0.000 0.903 63 L HN 0.467 nan 8.230 nan 0.000 0.435 64 K N -0.822 119.547 120.400 -0.052 0.000 1.991 64 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 64 K C 2.127 178.678 176.600 -0.082 0.000 1.049 64 K CA 2.058 58.310 56.287 -0.058 0.000 0.932 64 K CB -0.467 32.011 32.500 -0.038 0.000 0.717 64 K HN 0.295 nan 8.250 nan 0.000 0.441 65 L N 1.429 122.606 121.223 -0.076 0.000 2.079 65 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 65 L C 1.881 178.664 176.870 -0.146 0.000 1.081 65 L CA 1.572 56.361 54.840 -0.086 0.000 0.752 65 L CB -0.256 41.769 42.059 -0.058 0.000 0.896 65 L HN 0.298 nan 8.230 nan 0.000 0.433 66 I N -1.231 119.220 120.570 -0.198 0.000 2.142 66 I HA -0.342 3.828 4.170 -0.000 0.000 0.240 66 I C 2.373 178.267 176.117 -0.372 0.000 1.078 66 I CA 1.527 62.596 61.300 -0.385 0.000 1.343 66 I CB -0.416 37.283 38.000 -0.502 0.000 1.046 66 I HN 0.232 nan 8.210 nan 0.000 0.405 67 L N 0.449 121.520 121.223 -0.254 0.000 2.012 67 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 67 L C 2.410 179.188 176.870 -0.153 0.000 1.073 67 L CA 1.314 56.038 54.840 -0.192 0.000 0.748 67 L CB -0.876 41.106 42.059 -0.128 0.000 0.891 67 L HN 0.349 nan 8.230 nan 0.000 0.431 68 N N -0.159 118.464 118.700 -0.128 0.000 2.094 68 N HA -0.182 4.557 4.740 -0.000 0.000 0.191 68 N C 1.857 177.305 175.510 -0.103 0.000 1.023 68 N CA 2.262 55.255 53.050 -0.095 0.000 0.857 68 N CB -0.467 37.975 38.487 -0.076 0.000 1.013 68 N HN 0.491 nan 8.380 nan 0.000 0.426 69 T N -1.131 113.333 114.554 -0.149 0.000 3.067 69 T HA 0.155 4.505 4.350 -0.000 0.000 0.261 69 T C 2.064 176.675 174.700 -0.147 0.000 1.110 69 T CA 0.094 62.107 62.100 -0.144 0.000 1.113 69 T CB -0.263 68.504 68.868 -0.167 0.000 0.917 69 T HN 0.077 nan 8.240 nan 0.000 0.499 70 L N 0.436 121.544 121.223 -0.192 0.000 2.265 70 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 70 L C 2.403 179.250 176.870 -0.039 0.000 1.117 70 L CA 0.744 55.518 54.840 -0.110 0.000 0.782 70 L CB -0.229 41.744 42.059 -0.143 0.000 0.914 70 L HN 0.245 nan 8.230 nan 0.000 0.441 71 V N -1.843 118.040 119.914 -0.052 0.000 3.212 71 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 71 V C 0.472 176.552 176.094 -0.025 0.000 1.151 71 V CA -0.047 62.234 62.300 -0.033 0.000 1.119 71 V CB 0.196 31.994 31.823 -0.041 0.000 0.838 71 V HN 0.340 nan 8.190 nan 0.000 0.470 72 D N 1.961 122.342 120.400 -0.031 0.000 2.581 72 D HA -0.140 4.500 4.640 -0.000 0.000 0.238 72 D C 1.217 177.506 176.300 -0.019 0.000 1.145 72 D CA 0.423 54.406 54.000 -0.027 0.000 0.866 72 D CB 0.531 41.312 40.800 -0.033 0.000 1.151 72 D HN 0.657 nan 8.370 nan 0.000 0.500 73 E N 2.725 122.914 120.200 -0.018 0.000 2.365 73 E HA -0.002 4.348 4.350 -0.000 0.000 0.188 73 E C 0.787 177.375 176.600 -0.020 0.000 1.102 73 E CA 0.014 56.406 56.400 -0.014 0.000 0.927 73 E CB 0.266 29.960 29.700 -0.011 0.000 1.073 73 E HN 0.421 nan 8.360 nan 0.000 0.467 74 K N 0.347 120.727 120.400 -0.034 0.000 2.286 74 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 74 K C 1.348 177.891 176.600 -0.095 0.000 1.078 74 K CA 0.295 56.550 56.287 -0.052 0.000 0.957 74 K CB 0.422 32.888 32.500 -0.057 0.000 1.018 74 K HN 0.146 nan 8.250 nan 0.000 0.484 75 L N 0.294 121.448 121.223 -0.115 0.000 2.769 75 L HA 0.293 4.633 4.340 -0.000 0.000 0.240 75 L C 0.930 177.828 176.870 0.047 0.000 1.163 75 L CA -0.633 54.108 54.840 -0.166 0.000 0.962 75 L CB 0.877 42.797 42.059 -0.233 0.000 1.258 75 L HN 0.016 nan 8.230 nan 0.000 0.513 76 G N -0.473 108.348 108.800 0.035 0.000 2.537 76 G HA2 0.441 4.401 3.960 -0.000 0.000 0.297 76 G HA3 0.441 4.401 3.960 -0.000 0.000 0.297 76 G C 0.285 175.225 174.900 0.067 0.000 1.310 76 G CA -0.175 44.966 45.100 0.069 0.000 1.027 76 G HN -0.163 nan 8.290 nan 0.000 0.505 77 V N -0.573 119.377 119.914 0.059 0.000 3.283 77 V HA 0.242 4.362 4.120 -0.000 0.000 0.265 77 V C -0.035 176.076 176.094 0.028 0.000 1.672 77 V CA 0.263 62.594 62.300 0.052 0.000 1.020 77 V CB -0.115 31.760 31.823 0.086 0.000 0.854 77 V HN 0.643 nan 8.190 nan 0.000 0.408 78 I N -3.391 117.189 120.570 0.016 0.000 2.686 78 I HA 0.531 4.701 4.170 -0.000 0.000 0.295 78 I C 0.814 176.929 176.117 -0.003 0.000 1.114 78 I CA -0.725 60.578 61.300 0.004 0.000 1.038 78 I CB 2.088 40.087 38.000 -0.002 0.000 1.238 78 I HN -0.217 nan 8.210 nan 0.000 0.420 79 K N 1.677 122.075 120.400 -0.004 0.000 2.002 79 K HA -0.016 4.304 4.320 -0.000 0.000 0.209 79 K C -0.238 176.356 176.600 -0.011 0.000 1.048 79 K CA 1.456 57.739 56.287 -0.007 0.000 0.930 79 K CB -0.159 32.338 32.500 -0.005 0.000 0.714 79 K HN 0.674 nan 8.250 nan 0.000 0.438 80 D N -0.903 119.489 120.400 -0.013 0.000 2.449 80 D HA 0.228 4.868 4.640 -0.000 0.000 0.250 80 D C 0.782 177.069 176.300 -0.021 0.000 1.050 80 D CA -0.456 53.535 54.000 -0.016 0.000 1.024 80 D CB 1.263 42.056 40.800 -0.013 0.000 1.218 80 D HN -0.170 nan 8.370 nan 0.000 0.566 81 L N 0.350 121.559 121.223 -0.024 0.000 2.509 81 L HA 0.114 4.454 4.340 -0.000 0.000 0.222 81 L C 1.959 178.815 176.870 -0.023 0.000 1.123 81 L CA 0.427 55.249 54.840 -0.029 0.000 0.856 81 L CB -0.007 42.032 42.059 -0.034 0.000 0.985 81 L HN 0.293 nan 8.230 nan 0.000 0.456 82 K N 0.201 120.590 120.400 -0.017 0.000 2.362 82 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 82 K C 1.712 178.304 176.600 -0.013 0.000 1.046 82 K CA 0.723 57.002 56.287 -0.013 0.000 0.952 82 K CB 0.256 32.750 32.500 -0.010 0.000 0.753 82 K HN 0.269 nan 8.250 nan 0.000 0.466 83 E N 0.474 120.666 120.200 -0.014 0.000 2.150 83 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 83 E C 0.445 177.037 176.600 -0.013 0.000 0.985 83 E CA 0.637 57.030 56.400 -0.011 0.000 0.814 83 E CB -0.039 29.655 29.700 -0.010 0.000 0.752 83 E HN 0.348 nan 8.360 nan 0.000 0.466 84 I N 3.131 123.690 120.570 -0.019 0.000 2.576 84 I HA -0.079 4.090 4.170 -0.000 0.000 0.288 84 I C 1.180 177.286 176.117 -0.018 0.000 1.126 84 I CA 0.109 61.396 61.300 -0.022 0.000 1.362 84 I CB 0.343 38.324 38.000 -0.032 0.000 1.419 84 I HN -0.150 nan 8.210 nan 0.000 0.533 85 D N 5.516 125.907 120.400 -0.016 0.000 2.249 85 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 85 D C 0.600 176.892 176.300 -0.013 0.000 0.962 85 D CA 0.690 54.683 54.000 -0.012 0.000 0.860 85 D CB 0.625 41.420 40.800 -0.009 0.000 0.955 85 D HN 0.639 nan 8.370 nan 0.000 0.505 86 A N -0.270 122.539 122.820 -0.020 0.000 2.601 86 A HA 0.528 4.848 4.320 -0.000 0.000 0.291 86 A C -1.559 176.000 177.584 -0.042 0.000 1.075 86 A CA -0.557 51.467 52.037 -0.022 0.000 0.671 86 A CB 1.569 20.557 19.000 -0.019 0.000 1.277 86 A HN -0.124 nan 8.150 nan 0.000 0.417 87 V N 0.645 120.530 119.914 -0.048 0.000 2.483 87 V HA 0.705 4.825 4.120 -0.000 0.000 0.297 87 V C 0.540 176.529 176.094 -0.175 0.000 1.027 87 V CA 0.008 62.236 62.300 -0.121 0.000 0.855 87 V CB 1.740 33.496 31.823 -0.112 0.000 0.995 87 V HN 1.446 nan 8.190 nan 0.000 0.424 88 G N 2.931 111.585 108.800 -0.244 0.000 2.368 88 G HA2 0.615 4.575 3.960 -0.000 0.000 0.320 88 G HA3 0.615 4.575 3.960 -0.000 0.000 0.320 88 G C -0.737 173.953 174.900 -0.350 0.000 1.158 88 G CA -0.363 44.609 45.100 -0.214 0.000 0.912 88 G HN 0.691 nan 8.290 nan 0.000 0.456 89 H N 1.532 120.531 119.070 -0.120 0.000 2.457 89 H HA 0.318 4.874 4.556 -0.000 0.000 0.335 89 H C -0.220 175.005 175.328 -0.171 0.000 1.115 89 H CA -0.575 55.398 56.048 -0.126 0.000 1.219 89 H CB 2.402 32.081 29.762 -0.139 0.000 1.471 89 H HN 0.454 nan 8.280 nan 0.000 0.491 90 R N 2.822 123.313 120.500 -0.015 0.000 2.248 90 R HA 0.286 4.626 4.340 -0.000 0.000 0.328 90 R C -1.234 175.034 176.300 -0.053 0.000 1.067 90 R CA -0.420 55.647 56.100 -0.055 0.000 0.924 90 R CB 0.189 30.477 30.300 -0.021 0.000 1.013 90 R HN 0.279 nan 8.270 nan 0.000 0.454 91 V N 6.394 126.224 119.914 -0.140 0.000 2.357 91 V HA 0.091 4.211 4.120 -0.000 0.000 0.284 91 V C 1.264 177.409 176.094 0.084 0.000 1.018 91 V CA -0.514 61.747 62.300 -0.064 0.000 0.841 91 V CB 1.566 33.269 31.823 -0.200 0.000 0.991 91 V HN 0.735 nan 8.190 nan 0.000 0.437 92 V N 3.437 123.427 119.914 0.125 0.000 2.233 92 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 92 V C 0.965 177.225 176.094 0.278 0.000 1.050 92 V CA 1.696 64.086 62.300 0.150 0.000 1.010 92 V CB -0.368 31.477 31.823 0.036 0.000 0.637 92 V HN 0.836 nan 8.190 nan 0.000 0.444 93 H N -0.984 118.224 119.070 0.229 0.000 2.511 93 H HA 0.463 5.019 4.556 -0.000 0.000 0.328 93 H C 0.676 176.097 175.328 0.156 0.000 1.044 93 H CA 0.351 56.509 56.048 0.183 0.000 1.212 93 H CB 1.711 31.531 29.762 0.097 0.000 1.428 93 H HN 0.174 nan 8.280 nan 0.000 0.483 94 G N 2.262 111.202 108.800 0.233 0.000 2.939 94 G HA2 0.306 4.266 3.960 -0.000 0.000 0.216 94 G HA3 0.306 4.266 3.960 -0.000 0.000 0.216 94 G C 0.774 175.696 174.900 0.036 0.000 1.125 94 G CA 0.422 45.486 45.100 -0.061 0.000 0.766 94 G HN 1.016 nan 8.290 nan 0.000 0.541 95 G N 0.703 109.579 108.800 0.128 0.000 2.601 95 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.252 95 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.252 95 G C 0.611 175.520 174.900 0.014 0.000 1.294 95 G CA 0.357 45.414 45.100 -0.070 0.000 0.912 95 G HN 0.284 nan 8.290 nan 0.000 0.574 96 E N 0.175 120.410 120.200 0.058 0.000 2.299 96 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 96 E C 2.766 179.313 176.600 -0.089 0.000 0.998 96 E CA 0.677 57.101 56.400 0.040 0.000 0.851 96 E CB 0.060 29.804 29.700 0.074 0.000 0.795 96 E HN 0.475 nan 8.360 nan 0.000 0.492 97 R N 0.269 120.640 120.500 -0.214 0.000 2.070 97 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 97 R C 0.310 176.342 176.300 -0.447 0.000 1.138 97 R CA 0.903 56.749 56.100 -0.425 0.000 0.936 97 R CB -0.212 29.620 30.300 -0.780 0.000 0.839 97 R HN -0.012 nan 8.270 nan 0.000 0.429 98 F N 2.113 121.897 119.950 -0.276 0.000 2.405 98 F HA 0.165 4.692 4.527 -0.000 0.000 0.358 98 F C 1.137 176.823 175.800 -0.190 0.000 1.151 98 F CA -0.188 57.602 58.000 -0.350 0.000 1.161 98 F CB 0.945 39.330 39.000 -1.025 0.000 1.245 98 F HN -0.165 nan 8.300 nan 0.000 0.545 99 K N 2.422 122.877 120.400 0.090 0.000 2.305 99 K HA 0.019 4.339 4.320 -0.000 0.000 0.199 99 K C 0.366 177.055 176.600 0.147 0.000 1.047 99 K CA 0.594 56.933 56.287 0.086 0.000 0.976 99 K CB 0.304 32.838 32.500 0.057 0.000 0.765 99 K HN 0.739 nan 8.250 nan 0.000 0.474 100 E N -0.276 120.051 120.200 0.211 0.000 2.437 100 E HA 0.268 4.618 4.350 -0.000 0.000 0.280 100 E C -1.204 175.575 176.600 0.298 0.000 1.044 100 E CA -0.781 55.753 56.400 0.222 0.000 0.826 100 E CB 0.922 30.715 29.700 0.156 0.000 1.358 100 E HN -0.224 nan 8.360 nan 0.000 0.459 101 S N 0.215 116.042 115.700 0.212 0.000 2.558 101 S HA 0.247 4.717 4.470 -0.000 0.000 0.287 101 S C -0.061 174.627 174.600 0.147 0.000 1.321 101 S CA -0.316 57.965 58.200 0.136 0.000 1.048 101 S CB 0.478 63.693 63.200 0.025 0.000 0.844 101 S HN 0.374 nan 8.310 nan 0.000 0.512 102 V N 2.900 122.878 119.914 0.107 0.000 2.876 102 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 102 V C -0.369 175.752 176.094 0.045 0.000 1.085 102 V CA -1.066 61.309 62.300 0.124 0.000 0.945 102 V CB 1.847 33.811 31.823 0.235 0.000 1.017 102 V HN 0.754 nan 8.190 nan 0.000 0.428 103 L N 4.418 125.675 121.223 0.058 0.000 2.410 103 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 103 L C -0.130 176.765 176.870 0.043 0.000 1.144 103 L CA 0.603 55.466 54.840 0.038 0.000 0.863 103 L CB 0.972 43.054 42.059 0.040 0.000 1.140 103 L HN 0.472 nan 8.230 nan 0.000 0.463 104 V N 6.056 125.980 119.914 0.018 0.000 2.455 104 V HA 0.312 4.432 4.120 -0.000 0.000 0.273 104 V C 0.049 176.157 176.094 0.024 0.000 1.045 104 V CA -0.390 61.917 62.300 0.012 0.000 0.976 104 V CB 0.505 32.308 31.823 -0.033 0.000 0.993 104 V HN 0.977 nan 8.190 nan 0.000 0.475 105 D N 3.505 123.930 120.400 0.042 0.000 2.727 105 D HA 0.300 4.940 4.640 -0.000 0.000 0.264 105 D C 0.751 177.074 176.300 0.037 0.000 1.101 105 D CA -0.739 53.282 54.000 0.035 0.000 1.122 105 D CB 0.807 41.631 40.800 0.040 0.000 1.390 105 D HN 0.147 nan 8.370 nan 0.000 0.606 106 E N -0.044 120.174 120.200 0.031 0.000 2.085 106 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 106 E C 1.615 178.241 176.600 0.044 0.000 0.994 106 E CA 1.120 57.537 56.400 0.028 0.000 0.801 106 E CB -0.060 29.652 29.700 0.020 0.000 0.743 106 E HN 0.474 nan 8.360 nan 0.000 0.453 107 E N 0.482 120.714 120.200 0.053 0.000 2.038 107 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 107 E C 2.345 179.011 176.600 0.110 0.000 1.000 107 E CA 0.915 57.354 56.400 0.065 0.000 0.803 107 E CB -0.385 29.351 29.700 0.061 0.000 0.750 107 E HN 0.105 nan 8.360 nan 0.000 0.448 108 V N 1.405 121.408 119.914 0.148 0.000 2.343 108 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 108 V C 2.516 178.739 176.094 0.214 0.000 1.051 108 V CA 1.255 63.712 62.300 0.261 0.000 1.036 108 V CB -0.454 31.501 31.823 0.219 0.000 0.654 108 V HN 0.136 nan 8.190 nan 0.000 0.451 109 L N 0.141 121.427 121.223 0.106 0.000 2.017 109 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 109 L C 2.453 179.366 176.870 0.072 0.000 1.073 109 L CA 2.156 57.032 54.840 0.059 0.000 0.745 109 L CB -0.694 41.376 42.059 0.018 0.000 0.894 109 L HN 0.263 nan 8.230 nan 0.000 0.432 110 K N -1.114 119.327 120.400 0.069 0.000 2.057 110 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 110 K C 1.958 178.603 176.600 0.076 0.000 1.049 110 K CA 1.228 57.548 56.287 0.055 0.000 0.931 110 K CB -0.172 32.351 32.500 0.038 0.000 0.714 110 K HN 0.370 nan 8.250 nan 0.000 0.440 111 A N 0.802 123.695 122.820 0.122 0.000 2.015 111 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 111 A C 1.965 179.690 177.584 0.235 0.000 1.163 111 A CA 1.044 53.160 52.037 0.133 0.000 0.646 111 A CB -0.416 18.661 19.000 0.128 0.000 0.806 111 A HN 0.323 nan 8.150 nan 0.000 0.448 112 I N -0.714 120.026 120.570 0.283 0.000 2.333 112 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 112 I C 2.396 178.592 176.117 0.131 0.000 1.106 112 I CA 1.166 62.622 61.300 0.260 0.000 1.411 112 I CB -0.387 37.723 38.000 0.185 0.000 1.082 112 I HN 0.401 nan 8.210 nan 0.000 0.420 113 E N 0.853 121.102 120.200 0.081 0.000 2.118 113 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 113 E C 1.969 178.585 176.600 0.026 0.000 0.992 113 E CA 1.239 57.662 56.400 0.039 0.000 0.804 113 E CB -0.092 29.622 29.700 0.023 0.000 0.741 113 E HN 0.503 nan 8.360 nan 0.000 0.458 114 E N 0.149 120.367 120.200 0.029 0.000 2.204 114 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 114 E C 1.909 178.499 176.600 -0.017 0.000 0.990 114 E CA 0.798 57.200 56.400 0.002 0.000 0.821 114 E CB 0.209 29.905 29.700 -0.007 0.000 0.750 114 E HN 0.079 nan 8.360 nan 0.000 0.477 115 V N 0.191 120.103 119.914 -0.003 0.000 3.052 115 V HA -0.102 4.018 4.120 -0.000 0.000 0.254 115 V C 1.997 178.033 176.094 -0.097 0.000 1.100 115 V CA 0.834 63.099 62.300 -0.060 0.000 1.112 115 V CB 0.206 32.027 31.823 -0.002 0.000 0.738 115 V HN 0.170 nan 8.190 nan 0.000 0.469 116 S N 0.942 116.625 115.700 -0.029 0.000 2.392 116 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 116 S C -0.261 174.305 174.600 -0.057 0.000 1.041 116 S CA 2.013 60.199 58.200 -0.024 0.000 1.026 116 S CB -1.136 62.065 63.200 0.002 0.000 0.845 116 S HN 0.525 nan 8.310 nan 0.000 0.465 117 P HA 0.017 nan 4.420 nan 0.000 0.228 117 P C 0.797 178.044 177.300 -0.088 0.000 1.151 117 P CA 0.743 63.815 63.100 -0.047 0.000 0.770 117 P CB -0.124 31.569 31.700 -0.011 0.000 0.786 118 L N -1.941 119.152 121.223 -0.217 0.000 2.599 118 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 118 L C 0.954 177.614 176.870 -0.351 0.000 1.141 118 L CA 0.199 54.794 54.840 -0.409 0.000 0.877 118 L CB -0.209 41.333 42.059 -0.861 0.000 1.009 118 L HN -0.076 nan 8.230 nan 0.000 0.447 119 A N -1.013 121.723 122.820 -0.140 0.000 3.455 119 A HA 0.402 4.722 4.320 -0.000 0.000 0.225 119 A C -2.093 175.522 177.584 0.052 0.000 1.052 119 A CA -0.461 51.604 52.037 0.047 0.000 1.005 119 A CB -0.027 19.101 19.000 0.213 0.000 1.318 119 A HN -0.064 nan 8.150 nan 0.000 0.639 120 P HA -0.120 nan 4.420 nan 0.000 0.221 120 P C 1.047 178.318 177.300 -0.048 0.000 1.145 120 P CA 0.960 64.046 63.100 -0.024 0.000 0.795 120 P CB 0.191 31.871 31.700 -0.034 0.000 0.775 121 L N -2.622 118.551 121.223 -0.083 0.000 2.509 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.222 121 L C 2.023 178.628 176.870 -0.441 0.000 1.123 121 L CA 1.443 56.130 54.840 -0.256 0.000 0.856 121 L CB -0.993 40.860 42.059 -0.343 0.000 0.985 121 L HN 0.163 nan 8.230 nan 0.000 0.456 122 H N -2.537 116.529 119.070 -0.007 0.000 2.179 122 H HA 0.220 4.776 4.556 -0.000 0.000 0.246 122 H C 1.387 176.717 175.328 0.004 0.000 0.904 122 H CA 0.282 56.330 56.048 0.000 0.000 1.113 122 H CB 0.068 29.831 29.762 0.001 0.000 1.396 122 H HN 0.099 nan 8.280 nan 0.000 0.484 123 N N 1.878 120.672 118.700 0.156 0.000 2.037 123 N HA -0.124 4.616 4.740 -0.000 0.000 0.196 123 N C -1.129 174.393 175.510 0.020 0.000 1.034 123 N CA 1.607 54.712 53.050 0.092 0.000 0.861 123 N CB -1.345 37.198 38.487 0.093 0.000 1.039 123 N HN 0.246 nan 8.380 nan 0.000 0.427 124 P HA -0.171 nan 4.420 nan 0.000 0.216 124 P C 0.891 178.134 177.300 -0.096 0.000 1.157 124 P CA 2.081 65.155 63.100 -0.043 0.000 0.880 124 P CB -0.136 31.539 31.700 -0.042 0.000 0.791 125 A N -1.166 121.589 122.820 -0.108 0.000 2.015 125 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 125 A C 2.023 179.489 177.584 -0.196 0.000 1.163 125 A CA 1.477 53.377 52.037 -0.229 0.000 0.646 125 A CB -1.124 17.795 19.000 -0.135 0.000 0.806 125 A HN 0.140 nan 8.150 nan 0.000 0.448 126 N N 0.534 119.187 118.700 -0.078 0.000 2.080 126 N HA -0.093 4.647 4.740 -0.000 0.000 0.189 126 N C 1.677 177.116 175.510 -0.118 0.000 1.036 126 N CA 1.347 54.364 53.050 -0.056 0.000 0.846 126 N CB -0.627 37.853 38.487 -0.012 0.000 1.015 126 N HN 0.470 nan 8.380 nan 0.000 0.423 127 L N 0.913 122.069 121.223 -0.112 0.000 2.043 127 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 127 L C 2.449 179.230 176.870 -0.148 0.000 1.075 127 L CA 1.191 55.954 54.840 -0.128 0.000 0.752 127 L CB -0.395 41.618 42.059 -0.077 0.000 0.891 127 L HN 0.176 nan 8.230 nan 0.000 0.432 128 M N -0.855 118.644 119.600 -0.169 0.000 2.144 128 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 128 M C 2.252 178.474 176.300 -0.130 0.000 1.067 128 M CA 1.983 57.172 55.300 -0.185 0.000 1.095 128 M CB -0.926 31.449 32.600 -0.375 0.000 1.365 128 M HN 0.417 nan 8.290 nan 0.000 0.406 129 G N 0.298 109.021 108.800 -0.128 0.000 2.394 129 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 129 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 129 G C 1.458 176.331 174.900 -0.045 0.000 1.165 129 G CA 0.454 45.557 45.100 0.006 0.000 0.784 129 G HN 0.383 nan 8.290 nan 0.000 0.535 130 I N 0.473 120.838 120.570 -0.342 0.000 2.142 130 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 130 I C 2.812 178.804 176.117 -0.208 0.000 1.078 130 I CA 1.342 62.292 61.300 -0.584 0.000 1.343 130 I CB -0.202 37.440 38.000 -0.597 0.000 1.046 130 I HN 0.099 nan 8.210 nan 0.000 0.405 131 K N 0.902 121.220 120.400 -0.137 0.000 2.097 131 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 131 K C 2.248 178.829 176.600 -0.032 0.000 1.049 131 K CA 1.513 57.758 56.287 -0.070 0.000 0.933 131 K CB -0.284 32.182 32.500 -0.057 0.000 0.717 131 K HN 0.333 nan 8.250 nan 0.000 0.442 132 A N 1.562 124.372 122.820 -0.016 0.000 1.898 132 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 132 A C 2.380 179.978 177.584 0.023 0.000 1.181 132 A CA 1.757 53.802 52.037 0.014 0.000 0.620 132 A CB -0.593 18.432 19.000 0.041 0.000 0.819 132 A HN 0.327 nan 8.150 nan 0.000 0.442 133 A N -0.356 122.494 122.820 0.049 0.000 1.898 133 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 133 A C 2.242 179.851 177.584 0.042 0.000 1.181 133 A CA 1.720 53.803 52.037 0.076 0.000 0.620 133 A CB -0.547 18.579 19.000 0.210 0.000 0.819 133 A HN 0.532 nan 8.150 nan 0.000 0.442 134 M N -0.823 118.790 119.600 0.022 0.000 2.229 134 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 134 M C 2.221 178.522 176.300 0.003 0.000 1.063 134 M CA 1.877 57.183 55.300 0.009 0.000 1.114 134 M CB -0.340 32.255 32.600 -0.009 0.000 1.387 134 M HN 0.479 nan 8.290 nan 0.000 0.420 135 K N 1.388 121.788 120.400 0.000 0.000 2.025 135 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 135 K C 1.676 178.275 176.600 -0.003 0.000 1.049 135 K CA 1.189 57.475 56.287 -0.002 0.000 0.933 135 K CB -0.006 32.493 32.500 -0.003 0.000 0.714 135 K HN 0.285 nan 8.250 nan 0.000 0.438 136 L N 0.691 121.912 121.223 -0.002 0.000 2.418 136 L HA 0.073 4.413 4.340 -0.000 0.000 0.218 136 L C 0.696 177.559 176.870 -0.011 0.000 1.125 136 L CA 0.264 55.099 54.840 -0.009 0.000 0.835 136 L CB 0.198 42.249 42.059 -0.014 0.000 0.953 136 L HN 0.122 nan 8.230 nan 0.000 0.454 137 L N 1.618 122.838 121.223 -0.005 0.000 2.679 137 L HA 0.335 4.675 4.340 -0.000 0.000 0.238 137 L C -2.309 174.561 176.870 -0.001 0.000 1.330 137 L CA -1.694 53.142 54.840 -0.006 0.000 0.935 137 L CB 0.474 42.529 42.059 -0.007 0.000 1.243 137 L HN -0.139 nan 8.230 nan 0.000 0.484 138 P HA 0.068 nan 4.420 nan 0.000 0.265 138 P C 1.044 178.344 177.300 0.000 0.000 1.193 138 P CA 1.051 64.150 63.100 -0.001 0.000 0.765 138 P CB 1.236 32.934 31.700 -0.002 0.000 0.823 139 G N 1.585 110.387 108.800 0.003 0.000 2.299 139 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 139 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 139 G C 0.023 174.925 174.900 0.004 0.000 1.027 139 G CA 0.034 45.136 45.100 0.003 0.000 0.619 139 G HN 0.554 nan 8.290 nan 0.000 0.513 140 V N 4.529 124.446 119.914 0.004 0.000 2.479 140 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 140 V C -1.009 175.092 176.094 0.011 0.000 1.031 140 V CA -0.733 61.569 62.300 0.004 0.000 1.038 140 V CB 0.874 32.697 31.823 0.000 0.000 0.981 140 V HN 0.371 nan 8.190 nan 0.000 0.478 141 P HA 0.182 nan 4.420 nan 0.000 0.271 141 P C -0.865 176.451 177.300 0.027 0.000 1.216 141 P CA -0.267 62.843 63.100 0.016 0.000 0.776 141 P CB 0.650 32.357 31.700 0.012 0.000 0.881 142 N N 0.906 119.631 118.700 0.042 0.000 2.362 142 N HA 0.432 5.172 4.740 -0.000 0.000 0.298 142 N C -0.991 174.553 175.510 0.057 0.000 1.048 142 N CA -0.725 52.377 53.050 0.087 0.000 0.858 142 N CB 1.665 40.235 38.487 0.138 0.000 1.218 142 N HN 0.072 nan 8.380 nan 0.000 0.488 143 V N 1.070 121.017 119.914 0.056 0.000 2.459 143 V HA 0.759 4.879 4.120 -0.000 0.000 0.295 143 V C -0.263 175.802 176.094 -0.048 0.000 1.029 143 V CA -0.855 61.440 62.300 -0.008 0.000 0.874 143 V CB 1.459 33.266 31.823 -0.027 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.438 144 A N 4.919 127.627 122.820 -0.187 0.000 2.274 144 A HA 0.787 5.107 4.320 -0.000 0.000 0.309 144 A C -0.668 176.536 177.584 -0.634 0.000 1.226 144 A CA -0.426 51.339 52.037 -0.454 0.000 0.853 144 A CB 0.975 19.557 19.000 -0.696 0.000 1.146 144 A HN 0.685 nan 8.150 nan 0.000 0.518 145 V N 2.988 122.564 119.914 -0.563 0.000 2.409 145 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 145 V C -0.951 174.879 176.094 -0.441 0.000 1.020 145 V CA -0.267 61.788 62.300 -0.408 0.000 0.848 145 V CB 0.815 32.531 31.823 -0.177 0.000 0.990 145 V HN 0.705 nan 8.190 nan 0.000 0.430 146 F N 2.262 122.191 119.950 -0.036 0.000 2.405 146 F HA 0.374 4.901 4.527 -0.000 0.000 0.355 146 F C 1.419 177.220 175.800 0.002 0.000 1.121 146 F CA -0.507 57.482 58.000 -0.019 0.000 1.112 146 F CB 1.056 40.049 39.000 -0.011 0.000 1.126 146 F HN 0.463 nan 8.300 nan 0.000 0.481 147 D N 0.893 121.400 120.400 0.178 0.000 2.271 147 D HA -0.157 4.483 4.640 -0.000 0.000 0.207 147 D C 2.174 178.529 176.300 0.091 0.000 0.983 147 D CA 1.883 55.970 54.000 0.144 0.000 0.878 147 D CB 0.047 40.968 40.800 0.201 0.000 0.920 147 D HN 0.631 nan 8.370 nan 0.000 0.479 148 T N -3.108 111.469 114.554 0.039 0.000 3.044 148 T HA 0.362 4.712 4.350 -0.000 0.000 0.250 148 T C 1.916 176.619 174.700 0.006 0.000 1.081 148 T CA 0.529 62.572 62.100 -0.095 0.000 1.040 148 T CB 0.388 69.061 68.868 -0.325 0.000 0.962 148 T HN 0.010 nan 8.240 nan 0.000 0.506 149 A N 1.505 124.376 122.820 0.085 0.000 1.873 149 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 149 A C 1.877 179.514 177.584 0.088 0.000 1.186 149 A CA 1.128 53.232 52.037 0.112 0.000 0.616 149 A CB -1.192 17.942 19.000 0.225 0.000 0.823 149 A HN 0.472 nan 8.150 nan 0.000 0.442 150 F N 0.879 120.748 119.950 -0.136 0.000 2.192 150 F HA -0.224 4.302 4.527 -0.000 0.000 0.301 150 F C 2.063 177.753 175.800 -0.184 0.000 1.079 150 F CA 1.900 59.786 58.000 -0.190 0.000 1.303 150 F CB -0.309 38.524 39.000 -0.279 0.000 1.024 150 F HN 0.416 nan 8.300 nan 0.000 0.494 151 H N -0.865 118.130 119.070 -0.125 0.000 2.548 151 H HA 0.108 4.664 4.556 -0.000 0.000 0.265 151 H C 1.845 177.055 175.328 -0.197 0.000 0.969 151 H CA 0.461 56.358 56.048 -0.251 0.000 1.155 151 H CB -0.147 29.504 29.762 -0.185 0.000 1.394 151 H HN 0.328 nan 8.280 nan 0.000 0.570 152 Q N 0.572 120.349 119.800 -0.038 0.000 2.500 152 Q HA -0.049 4.291 4.340 -0.000 0.000 0.213 152 Q C 1.582 177.544 176.000 -0.064 0.000 0.974 152 Q CA 0.962 56.736 55.803 -0.047 0.000 0.918 152 Q CB -0.221 28.508 28.738 -0.015 0.000 0.980 152 Q HN 0.598 nan 8.270 nan 0.000 0.505 153 T N -2.969 111.527 114.554 -0.097 0.000 3.100 153 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 153 T C 1.049 175.711 174.700 -0.064 0.000 1.118 153 T CA -0.265 61.787 62.100 -0.080 0.000 1.058 153 T CB 0.018 68.817 68.868 -0.115 0.000 0.953 153 T HN 0.043 nan 8.240 nan 0.000 0.515 154 I N 4.526 125.055 120.570 -0.068 0.000 2.741 154 I HA 0.099 4.269 4.170 -0.000 0.000 0.288 154 I C -1.646 174.540 176.117 0.114 0.000 1.192 154 I CA -1.663 59.624 61.300 -0.021 0.000 1.426 154 I CB 0.323 38.307 38.000 -0.027 0.000 1.367 154 I HN 0.123 nan 8.210 nan 0.000 0.563 155 P HA 0.020 nan 4.420 nan 0.000 0.273 155 P C -0.040 177.174 177.300 -0.144 0.000 1.250 155 P CA -0.276 62.827 63.100 0.005 0.000 0.793 155 P CB 0.648 32.307 31.700 -0.069 0.000 1.011 156 Q N 0.649 120.238 119.800 -0.352 0.000 2.096 156 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 156 Q C 2.030 177.618 176.000 -0.687 0.000 0.982 156 Q CA 1.945 57.205 55.803 -0.906 0.000 0.850 156 Q CB -0.355 28.062 28.738 -0.535 0.000 0.901 156 Q HN 0.586 nan 8.270 nan 0.000 0.422 157 K N -0.212 119.965 120.400 -0.372 0.000 2.362 157 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 157 K C 1.522 177.969 176.600 -0.254 0.000 1.045 157 K CA 1.478 57.605 56.287 -0.267 0.000 0.936 157 K CB -0.040 32.357 32.500 -0.172 0.000 0.747 157 K HN 0.100 nan 8.250 nan 0.000 0.467 158 A N 0.465 123.118 122.820 -0.277 0.000 2.259 158 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 158 A C 1.398 178.858 177.584 -0.207 0.000 1.209 158 A CA -0.230 51.691 52.037 -0.193 0.000 0.910 158 A CB -0.153 18.768 19.000 -0.130 0.000 0.946 158 A HN 0.568 nan 8.150 nan 0.000 0.497 159 Y N -1.543 118.598 120.300 -0.264 0.000 2.444 159 Y HA 0.606 5.156 4.550 -0.000 0.000 0.249 159 Y C 0.058 175.701 175.900 -0.429 0.000 1.134 159 Y CA -1.024 56.869 58.100 -0.346 0.000 1.261 159 Y CB -0.352 37.941 38.460 -0.277 0.000 1.143 159 Y HN -0.021 nan 8.280 nan 0.000 0.523 160 L N 2.160 123.114 121.223 -0.449 0.000 2.276 160 L HA 0.280 4.620 4.340 -0.000 0.000 0.286 160 L C -0.786 175.930 176.870 -0.258 0.000 1.061 160 L CA -0.805 53.859 54.840 -0.293 0.000 0.807 160 L CB 0.490 42.373 42.059 -0.294 0.000 1.177 160 L HN 0.079 nan 8.230 nan 0.000 0.429 161 Y N 1.240 121.565 120.300 0.041 0.000 2.300 161 Y HA 0.218 4.768 4.550 -0.000 0.000 0.328 161 Y C 0.915 176.846 175.900 0.052 0.000 1.270 161 Y CA -0.418 57.710 58.100 0.048 0.000 1.352 161 Y CB 0.965 39.462 38.460 0.061 0.000 1.286 161 Y HN 0.607 nan 8.280 nan 0.000 0.536 162 A N 4.113 127.064 122.820 0.218 0.000 2.958 162 A HA 0.343 4.662 4.320 -0.000 0.000 0.247 162 A C 0.005 177.678 177.584 0.149 0.000 1.679 162 A CA -0.037 52.081 52.037 0.134 0.000 1.345 162 A CB -1.973 17.082 19.000 0.091 0.000 1.013 162 A HN 0.615 nan 8.150 nan 0.000 0.641 163 I N -4.207 116.481 120.570 0.197 0.000 3.067 163 I HA 0.670 4.840 4.170 -0.000 0.000 0.312 163 I C -2.786 173.480 176.117 0.248 0.000 1.073 163 I CA -3.242 58.190 61.300 0.219 0.000 1.016 163 I CB 1.156 39.298 38.000 0.237 0.000 1.227 163 I HN -0.119 nan 8.210 nan 0.000 0.456 164 P HA -0.084 nan 4.420 nan 0.000 0.261 164 P C -0.264 177.143 177.300 0.179 0.000 1.173 164 P CA 0.377 63.557 63.100 0.133 0.000 0.760 164 P CB 0.112 31.775 31.700 -0.061 0.000 0.783 165 Y N 3.445 123.773 120.300 0.047 0.000 2.352 165 Y HA -0.218 4.332 4.550 -0.000 0.000 0.292 165 Y C 1.816 177.780 175.900 0.105 0.000 1.136 165 Y CA 1.620 59.776 58.100 0.094 0.000 1.227 165 Y CB -0.265 38.229 38.460 0.056 0.000 0.991 165 Y HN 0.375 nan 8.280 nan 0.000 0.545 166 E N -0.703 119.475 120.200 -0.036 0.000 2.169 166 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 166 E C 1.719 178.230 176.600 -0.148 0.000 1.016 166 E CA 2.099 58.398 56.400 -0.169 0.000 0.817 166 E CB -0.650 28.890 29.700 -0.266 0.000 0.736 166 E HN 0.586 nan 8.360 nan 0.000 0.462 167 Y N -1.525 118.811 120.300 0.060 0.000 2.352 167 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 167 Y C 2.061 178.015 175.900 0.090 0.000 1.136 167 Y CA 0.909 59.085 58.100 0.127 0.000 1.227 167 Y CB -0.555 37.967 38.460 0.103 0.000 0.991 167 Y HN 0.213 nan 8.280 nan 0.000 0.545 168 Y N 0.616 120.903 120.300 -0.021 0.000 2.269 168 Y HA -0.067 4.483 4.550 -0.000 0.000 0.294 168 Y C 2.062 177.844 175.900 -0.198 0.000 1.120 168 Y CA 1.383 59.414 58.100 -0.116 0.000 1.159 168 Y CB -0.291 38.017 38.460 -0.253 0.000 1.024 168 Y HN 0.076 nan 8.280 nan 0.000 0.532 169 E N 0.400 120.358 120.200 -0.402 0.000 2.058 169 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 169 E C 2.099 178.508 176.600 -0.319 0.000 0.997 169 E CA 1.820 57.998 56.400 -0.369 0.000 0.801 169 E CB -0.115 29.444 29.700 -0.236 0.000 0.746 169 E HN 0.389 nan 8.360 nan 0.000 0.450 170 K N -0.492 119.745 120.400 -0.272 0.000 2.067 170 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 170 K C 1.020 177.311 176.600 -0.514 0.000 1.048 170 K CA 0.985 57.023 56.287 -0.414 0.000 0.954 170 K CB 0.207 32.412 32.500 -0.492 0.000 0.737 170 K HN 0.111 nan 8.250 nan 0.000 0.444 171 Y N 0.440 120.715 120.300 -0.040 0.000 2.481 171 Y HA 0.282 4.832 4.550 -0.000 0.000 0.247 171 Y C -0.353 175.561 175.900 0.024 0.000 1.151 171 Y CA -0.569 57.536 58.100 0.008 0.000 1.238 171 Y CB 1.012 39.502 38.460 0.049 0.000 1.179 171 Y HN -0.135 nan 8.280 nan 0.000 0.524 172 K N 0.742 121.130 120.400 -0.020 0.000 3.150 172 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 172 K C -0.610 176.199 176.600 0.348 0.000 1.028 172 K CA 0.585 56.852 56.287 -0.033 0.000 0.753 172 K CB -2.043 30.505 32.500 0.080 0.000 1.288 172 K HN 0.481 nan 8.250 nan 0.000 0.473 173 I N 2.269 122.992 120.570 0.255 0.000 2.347 173 I HA 0.082 4.251 4.170 -0.000 0.000 0.294 173 I C 1.185 177.506 176.117 0.340 0.000 1.090 173 I CA 0.123 61.472 61.300 0.081 0.000 1.314 173 I CB 0.213 38.069 38.000 -0.239 0.000 1.423 173 I HN 0.225 nan 8.210 nan 0.000 0.503 174 R N 5.450 126.163 120.500 0.354 0.000 2.781 174 R HA 0.533 4.873 4.340 -0.000 0.000 0.268 174 R C -0.883 175.481 176.300 0.106 0.000 1.047 174 R CA -1.160 55.055 56.100 0.191 0.000 0.925 174 R CB 1.169 31.517 30.300 0.080 0.000 1.246 174 R HN 0.378 nan 8.270 nan 0.000 0.456 175 R N 0.847 121.285 120.500 -0.105 0.000 2.347 175 R HA 0.137 4.477 4.340 -0.000 0.000 0.304 175 R C -0.515 175.596 176.300 -0.315 0.000 1.072 175 R CA 0.108 56.170 56.100 -0.063 0.000 0.980 175 R CB 0.362 30.579 30.300 -0.139 0.000 0.986 175 R HN 0.666 nan 8.270 nan 0.000 0.448 176 Y N 3.238 123.540 120.300 0.003 0.000 2.464 176 Y HA 0.284 4.834 4.550 -0.000 0.000 0.288 176 Y C 1.257 176.883 175.900 -0.458 0.000 1.133 176 Y CA 0.917 58.873 58.100 -0.241 0.000 1.223 176 Y CB 0.228 38.485 38.460 -0.338 0.000 1.187 176 Y HN 0.958 nan 8.280 nan 0.000 0.539 177 G N 0.189 108.717 108.800 -0.452 0.000 2.733 177 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 177 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 177 G C -1.009 173.420 174.900 -0.785 0.000 1.373 177 G CA -0.692 44.044 45.100 -0.605 0.000 0.838 177 G HN 0.090 nan 8.290 nan 0.000 0.588 178 F N -1.470 118.495 119.950 0.025 0.000 2.824 178 F HA 0.693 5.220 4.527 -0.000 0.000 0.330 178 F C 1.139 177.043 175.800 0.173 0.000 1.175 178 F CA 0.154 58.176 58.000 0.036 0.000 0.974 178 F CB 1.117 39.975 39.000 -0.237 0.000 1.430 178 F HN 0.866 nan 8.300 nan 0.000 0.507 179 H N -1.420 117.833 119.070 0.305 0.000 2.899 179 H HA -0.177 4.379 4.556 -0.000 0.000 0.282 179 H C 1.433 176.856 175.328 0.158 0.000 1.198 179 H CA 0.017 56.078 56.048 0.022 0.000 1.140 179 H CB -1.334 28.262 29.762 -0.277 0.000 1.317 179 H HN 0.842 nan 8.280 nan 0.000 0.375 180 G N 0.394 109.359 108.800 0.276 0.000 2.491 180 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.218 180 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.218 180 G C 1.807 176.730 174.900 0.038 0.000 1.180 180 G CA 1.632 46.760 45.100 0.047 0.000 0.774 180 G HN 0.585 nan 8.290 nan 0.000 0.562 181 T N -2.031 112.530 114.554 0.011 0.000 3.118 181 T HA 0.088 4.438 4.350 -0.000 0.000 0.260 181 T C 2.262 176.932 174.700 -0.049 0.000 1.139 181 T CA 1.673 63.744 62.100 -0.050 0.000 1.085 181 T CB -0.017 68.830 68.868 -0.034 0.000 0.934 181 T HN 0.193 nan 8.240 nan 0.000 0.518 182 S N -0.131 115.541 115.700 -0.047 0.000 2.387 182 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 182 S C 1.956 176.529 174.600 -0.044 0.000 1.041 182 S CA 0.187 58.361 58.200 -0.042 0.000 0.959 182 S CB -0.484 62.614 63.200 -0.171 0.000 0.843 182 S HN 0.686 nan 8.310 nan 0.000 0.488 183 H N 1.172 120.265 119.070 0.037 0.000 2.352 183 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 183 H C 2.396 177.587 175.328 -0.228 0.000 1.097 183 H CA 1.678 57.764 56.048 0.063 0.000 1.311 183 H CB -0.272 29.675 29.762 0.307 0.000 1.377 183 H HN 0.374 nan 8.280 nan 0.000 0.504 184 R N 0.015 120.188 120.500 -0.546 0.000 2.081 184 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 184 R C 2.295 178.381 176.300 -0.357 0.000 1.131 184 R CA 1.316 56.806 56.100 -1.016 0.000 0.960 184 R CB -0.403 29.230 30.300 -1.110 0.000 0.856 184 R HN 0.240 nan 8.270 nan 0.000 0.436 185 Y N 0.975 121.120 120.300 -0.259 0.000 2.145 185 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 185 Y C 1.997 177.842 175.900 -0.093 0.000 1.145 185 Y CA 1.835 59.849 58.100 -0.144 0.000 1.148 185 Y CB -0.410 37.991 38.460 -0.098 0.000 0.981 185 Y HN 0.022 nan 8.280 nan 0.000 0.507 186 V N -1.199 118.588 119.914 -0.212 0.000 2.488 186 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 186 V C 2.258 178.241 176.094 -0.186 0.000 1.046 186 V CA 1.851 63.994 62.300 -0.263 0.000 1.053 186 V CB -1.380 30.408 31.823 -0.057 0.000 0.679 186 V HN 0.511 nan 8.190 nan 0.000 0.458 187 S N 1.099 116.736 115.700 -0.104 0.000 2.368 187 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 187 S C 2.071 176.624 174.600 -0.079 0.000 1.030 187 S CA 1.866 60.040 58.200 -0.044 0.000 0.999 187 S CB -0.624 62.603 63.200 0.045 0.000 0.844 187 S HN 0.750 nan 8.310 nan 0.000 0.459 188 K N 1.337 121.656 120.400 -0.135 0.000 2.025 188 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 188 K C 2.514 179.023 176.600 -0.153 0.000 1.049 188 K CA 1.186 57.402 56.287 -0.118 0.000 0.933 188 K CB -0.203 32.228 32.500 -0.115 0.000 0.714 188 K HN 0.262 nan 8.250 nan 0.000 0.438 189 R N 0.629 120.958 120.500 -0.285 0.000 2.096 189 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 189 R C 1.938 178.141 176.300 -0.161 0.000 1.127 189 R CA 1.722 57.648 56.100 -0.290 0.000 0.968 189 R CB -0.679 29.296 30.300 -0.542 0.000 0.861 189 R HN 0.348 nan 8.270 nan 0.000 0.440 190 A N 0.202 122.940 122.820 -0.135 0.000 1.902 190 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 190 A C 2.387 179.944 177.584 -0.044 0.000 1.181 190 A CA 1.680 53.674 52.037 -0.072 0.000 0.623 190 A CB -1.101 17.867 19.000 -0.054 0.000 0.818 190 A HN 0.482 nan 8.150 nan 0.000 0.443 191 A N -0.191 122.605 122.820 -0.040 0.000 1.908 191 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 191 A C 1.903 179.476 177.584 -0.019 0.000 1.181 191 A CA 1.855 53.882 52.037 -0.017 0.000 0.627 191 A CB -0.587 18.410 19.000 -0.005 0.000 0.818 191 A HN 0.637 nan 8.150 nan 0.000 0.445 192 E N -0.372 119.808 120.200 -0.033 0.000 2.085 192 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 192 E C 1.830 178.418 176.600 -0.020 0.000 0.994 192 E CA 1.362 57.747 56.400 -0.026 0.000 0.801 192 E CB -0.293 29.387 29.700 -0.035 0.000 0.743 192 E HN 0.713 nan 8.360 nan 0.000 0.453 193 I N 0.674 121.229 120.570 -0.026 0.000 2.361 193 I HA -0.247 3.922 4.170 -0.000 0.000 0.251 193 I C 1.897 178.010 176.117 -0.007 0.000 1.133 193 I CA 0.927 62.218 61.300 -0.016 0.000 1.413 193 I CB -0.068 37.920 38.000 -0.019 0.000 1.073 193 I HN 0.116 nan 8.210 nan 0.000 0.424 194 L N 0.417 121.636 121.223 -0.007 0.000 2.554 194 L HA 0.167 4.507 4.340 -0.000 0.000 0.226 194 L C 1.444 178.315 176.870 0.002 0.000 1.137 194 L CA 0.395 55.235 54.840 -0.000 0.000 0.863 194 L CB -0.504 41.556 42.059 0.002 0.000 0.985 194 L HN 0.445 nan 8.230 nan 0.000 0.451 195 G N 1.085 109.885 108.800 -0.001 0.000 2.246 195 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 195 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 195 G C 0.048 174.950 174.900 0.003 0.000 1.055 195 G CA 0.296 45.397 45.100 0.001 0.000 0.851 195 G HN 0.405 nan 8.290 nan 0.000 0.500 196 K N -0.647 119.756 120.400 0.005 0.000 2.469 196 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 196 K C 0.177 176.784 176.600 0.012 0.000 0.939 196 K CA -1.025 55.267 56.287 0.009 0.000 0.812 196 K CB 1.848 34.357 32.500 0.014 0.000 1.301 196 K HN 0.110 nan 8.250 nan 0.000 0.433 197 K N 1.719 122.127 120.400 0.013 0.000 2.401 197 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 197 K C 1.028 177.648 176.600 0.033 0.000 1.018 197 K CA -0.154 56.143 56.287 0.017 0.000 0.981 197 K CB 0.494 32.999 32.500 0.009 0.000 0.933 197 K HN 0.340 nan 8.250 nan 0.000 0.477 198 L N 3.572 124.819 121.223 0.039 0.000 2.191 198 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 198 L C 1.000 177.932 176.870 0.104 0.000 1.103 198 L CA 1.902 56.780 54.840 0.063 0.000 0.769 198 L CB -0.290 41.803 42.059 0.057 0.000 0.908 198 L HN 0.599 nan 8.230 nan 0.000 0.438 199 E N 0.069 120.317 120.200 0.080 0.000 2.511 199 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 199 E C 0.780 177.407 176.600 0.044 0.000 1.066 199 E CA 0.724 57.175 56.400 0.084 0.000 0.871 199 E CB -0.161 29.549 29.700 0.016 0.000 0.863 199 E HN 0.736 nan 8.360 nan 0.000 0.520 200 E N 0.376 120.627 120.200 0.086 0.000 2.995 200 E HA 0.223 4.573 4.350 -0.000 0.000 0.203 200 E C -0.422 176.304 176.600 0.210 0.000 0.980 200 E CA -0.148 56.300 56.400 0.079 0.000 1.172 200 E CB 0.256 29.948 29.700 -0.014 0.000 1.088 200 E HN 0.067 nan 8.360 nan 0.000 0.463 201 L N 1.178 122.564 121.223 0.271 0.000 2.408 201 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 201 L C -0.571 176.354 176.870 0.090 0.000 0.986 201 L CA -1.026 53.908 54.840 0.156 0.000 0.820 201 L CB 2.551 44.661 42.059 0.084 0.000 1.303 201 L HN 0.014 nan 8.230 nan 0.000 0.411 202 K N 4.481 124.879 120.400 -0.003 0.000 2.292 202 K HA 0.575 4.895 4.320 -0.000 0.000 0.270 202 K C -0.997 175.577 176.600 -0.044 0.000 1.062 202 K CA -0.199 56.027 56.287 -0.101 0.000 0.916 202 K CB 1.126 33.538 32.500 -0.148 0.000 1.166 202 K HN 0.394 nan 8.250 nan 0.000 0.458 203 I N 4.151 124.704 120.570 -0.028 0.000 2.404 203 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 203 I C -0.153 175.965 176.117 0.003 0.000 0.992 203 I CA -0.875 60.422 61.300 -0.005 0.000 1.149 203 I CB 1.637 39.648 38.000 0.018 0.000 1.315 203 I HN 0.369 nan 8.210 nan 0.000 0.446 204 I N 5.218 125.790 120.570 0.003 0.000 2.330 204 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 204 I C 0.101 176.232 176.117 0.022 0.000 1.001 204 I CA -0.325 60.995 61.300 0.035 0.000 1.193 204 I CB 1.547 39.577 38.000 0.050 0.000 1.345 204 I HN 0.585 nan 8.210 nan 0.000 0.461 205 T N 2.215 116.831 114.554 0.103 0.000 2.794 205 T HA 0.422 4.772 4.350 -0.000 0.000 0.280 205 T C -0.452 174.384 174.700 0.226 0.000 0.987 205 T CA -0.676 61.518 62.100 0.157 0.000 0.993 205 T CB 0.959 70.017 68.868 0.317 0.000 0.939 205 T HN 0.539 nan 8.240 nan 0.000 0.449 206 C N 4.980 124.333 119.300 0.089 0.000 2.242 206 C HA 0.349 4.809 4.460 -0.000 0.000 0.317 206 C C 0.459 175.547 174.990 0.163 0.000 1.087 206 C CA -0.927 58.165 59.018 0.124 0.000 1.535 206 C CB -1.670 26.050 27.740 -0.034 0.000 1.893 206 C HN 0.979 nan 8.230 nan 0.000 0.426 207 H N 3.802 122.923 119.070 0.085 0.000 2.969 207 H HA 0.385 4.941 4.556 -0.000 0.000 0.269 207 H C -0.759 174.553 175.328 -0.025 0.000 1.223 207 H CA 0.219 56.211 56.048 -0.093 0.000 1.400 207 H CB 0.204 29.724 29.762 -0.403 0.000 1.500 207 H HN 0.670 nan 8.280 nan 0.000 0.486 208 I N 5.838 126.320 120.570 -0.147 0.000 2.460 208 I HA 0.291 4.461 4.170 -0.000 0.000 0.277 208 I C 0.641 176.715 176.117 -0.073 0.000 1.057 208 I CA -0.225 61.070 61.300 -0.008 0.000 1.179 208 I CB 1.397 39.472 38.000 0.126 0.000 1.329 208 I HN 0.596 nan 8.210 nan 0.000 0.478 209 G N 3.329 112.086 108.800 -0.071 0.000 3.195 209 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 209 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 209 G C 0.423 175.380 174.900 0.096 0.000 1.166 209 G CA -0.346 44.734 45.100 -0.033 0.000 0.812 209 G HN 0.437 nan 8.290 nan 0.000 0.617 210 N N -0.231 118.521 118.700 0.087 0.000 2.223 210 N HA -0.028 4.712 4.740 -0.000 0.000 0.185 210 N C 0.994 176.599 175.510 0.158 0.000 1.016 210 N CA 1.033 54.152 53.050 0.115 0.000 0.863 210 N CB -0.091 38.447 38.487 0.085 0.000 0.983 210 N HN 0.454 nan 8.380 nan 0.000 0.429 211 G N -0.679 108.246 108.800 0.209 0.000 2.417 211 G HA2 0.674 4.634 3.960 -0.000 0.000 0.334 211 G HA3 0.674 4.634 3.960 -0.000 0.000 0.334 211 G C -1.500 173.620 174.900 0.366 0.000 1.150 211 G CA -0.318 44.960 45.100 0.297 0.000 0.923 211 G HN 0.296 nan 8.290 nan 0.000 0.485 212 A N 0.480 123.524 122.820 0.373 0.000 2.488 212 A HA 0.868 5.188 4.320 -0.000 0.000 0.298 212 A C -0.208 177.573 177.584 0.328 0.000 1.044 212 A CA -0.108 52.122 52.037 0.321 0.000 0.693 212 A CB 1.657 20.735 19.000 0.130 0.000 1.272 212 A HN 1.953 nan 8.150 nan 0.000 0.402 213 S N 0.361 116.318 115.700 0.428 0.000 2.588 213 S HA 0.821 5.291 4.470 -0.000 0.000 0.275 213 S C -1.060 173.748 174.600 0.346 0.000 1.130 213 S CA -0.675 57.725 58.200 0.332 0.000 0.855 213 S CB 1.435 64.905 63.200 0.450 0.000 1.116 213 S HN 1.172 nan 8.310 nan 0.000 0.472 214 V N 1.037 121.036 119.914 0.141 0.000 2.581 214 V HA 0.888 5.008 4.120 -0.000 0.000 0.303 214 V C 0.241 176.379 176.094 0.073 0.000 1.041 214 V CA -0.369 62.050 62.300 0.200 0.000 0.907 214 V CB 1.416 33.313 31.823 0.124 0.000 0.994 214 V HN 1.302 nan 8.190 nan 0.000 0.442 215 A N 3.000 125.765 122.820 -0.091 0.000 2.365 215 A HA 0.905 5.225 4.320 -0.000 0.000 0.318 215 A C -0.187 177.315 177.584 -0.136 0.000 1.091 215 A CA -0.467 51.401 52.037 -0.281 0.000 0.763 215 A CB 1.573 20.267 19.000 -0.510 0.000 1.248 215 A HN 1.317 nan 8.150 nan 0.000 0.442 216 A N 1.846 124.446 122.820 -0.367 0.000 2.280 216 A HA 0.572 4.892 4.320 -0.000 0.000 0.320 216 A C -0.579 176.883 177.584 -0.203 0.000 1.366 216 A CA -0.336 51.525 52.037 -0.295 0.000 0.938 216 A CB 0.044 18.719 19.000 -0.542 0.000 1.157 216 A HN 1.094 nan 8.150 nan 0.000 0.536 217 V N 4.227 124.091 119.914 -0.084 0.000 2.240 217 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 217 V C 0.393 176.447 176.094 -0.067 0.000 1.073 217 V CA -0.439 61.846 62.300 -0.026 0.000 0.857 217 V CB 0.540 32.453 31.823 0.149 0.000 1.114 217 V HN 0.835 nan 8.190 nan 0.000 0.469 218 K N 4.179 124.491 120.400 -0.145 0.000 2.263 218 K HA 0.273 4.592 4.320 -0.000 0.000 0.282 218 K C -0.467 176.039 176.600 -0.157 0.000 1.089 218 K CA -0.458 55.662 56.287 -0.279 0.000 0.907 218 K CB 0.119 32.413 32.500 -0.343 0.000 1.148 218 K HN 0.545 nan 8.250 nan 0.000 0.470 219 Y N 2.096 122.400 120.300 0.006 0.000 3.589 219 Y HA -0.277 4.273 4.550 -0.000 0.000 0.218 219 Y C 1.041 176.958 175.900 0.029 0.000 1.234 219 Y CA 1.280 59.387 58.100 0.013 0.000 1.576 219 Y CB -2.247 36.215 38.460 0.004 0.000 1.487 219 Y HN 1.047 nan 8.280 nan 0.000 0.616 220 G N -1.442 107.460 108.800 0.169 0.000 2.217 220 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 220 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 220 G C 0.328 175.334 174.900 0.177 0.000 0.990 220 G CA 0.208 45.410 45.100 0.170 0.000 0.627 220 G HN 0.440 nan 8.290 nan 0.000 0.522 221 K N -0.044 120.403 120.400 0.078 0.000 2.182 221 K HA 0.568 4.888 4.320 -0.000 0.000 0.262 221 K C -0.041 176.445 176.600 -0.190 0.000 0.957 221 K CA -0.549 55.710 56.287 -0.046 0.000 0.842 221 K CB 2.302 34.785 32.500 -0.028 0.000 1.099 221 K HN 0.216 nan 8.250 nan 0.000 0.438 222 C N 2.936 121.953 119.300 -0.471 0.000 2.585 222 C HA 0.158 4.618 4.460 -0.000 0.000 0.406 222 C C 1.494 176.305 174.990 -0.299 0.000 1.312 222 C CA -0.240 58.490 59.018 -0.479 0.000 1.924 222 C CB -0.454 26.816 27.740 -0.782 0.000 2.578 222 C HN 0.721 nan 8.230 nan 0.000 0.580 223 V N 4.242 123.995 119.914 -0.269 0.000 3.635 223 V HA 0.302 4.421 4.120 -0.000 0.000 0.266 223 V C 0.270 176.204 176.094 -0.266 0.000 1.316 223 V CA 0.943 63.107 62.300 -0.227 0.000 1.060 223 V CB -0.104 31.600 31.823 -0.199 0.000 0.820 223 V HN 0.914 nan 8.190 nan 0.000 0.447 224 D N -1.560 118.603 120.400 -0.395 0.000 2.663 224 D HA 0.398 5.038 4.640 -0.000 0.000 0.233 224 D C -1.189 174.765 176.300 -0.577 0.000 1.240 224 D CA 0.108 53.826 54.000 -0.469 0.000 0.774 224 D CB 2.613 43.053 40.800 -0.600 0.000 1.443 224 D HN 0.026 nan 8.370 nan 0.000 0.441 225 T N -0.584 113.753 114.554 -0.362 0.000 2.900 225 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 225 T C 1.137 175.854 174.700 0.028 0.000 1.142 225 T CA 0.263 62.203 62.100 -0.267 0.000 1.007 225 T CB 1.385 69.885 68.868 -0.614 0.000 1.156 225 T HN 0.284 nan 8.240 nan 0.000 0.490 226 S N 3.892 119.634 115.700 0.071 0.000 2.368 226 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 226 S C 1.121 175.742 174.600 0.036 0.000 1.029 226 S CA 0.628 58.806 58.200 -0.036 0.000 0.988 226 S CB -0.548 62.395 63.200 -0.428 0.000 0.838 226 S HN 0.710 nan 8.310 nan 0.000 0.462 227 M N 1.180 120.807 119.600 0.045 0.000 2.198 227 M HA 0.440 4.920 4.480 -0.000 0.000 0.315 227 M C 1.159 177.565 176.300 0.176 0.000 1.134 227 M CA 0.223 55.608 55.300 0.142 0.000 1.171 227 M CB 0.816 33.550 32.600 0.224 0.000 1.413 227 M HN 0.469 nan 8.290 nan 0.000 0.467 228 G N -0.048 108.935 108.800 0.305 0.000 3.341 228 G HA2 0.210 4.170 3.960 -0.000 0.000 0.177 228 G HA3 0.210 4.170 3.960 -0.000 0.000 0.177 228 G C 0.082 175.282 174.900 0.499 0.000 1.236 228 G CA -0.316 45.027 45.100 0.405 0.000 0.888 228 G HN 0.688 nan 8.290 nan 0.000 0.644 229 F N 1.986 122.200 119.950 0.440 0.000 2.250 229 F HA 0.075 4.602 4.527 -0.000 0.000 0.301 229 F C 1.484 177.643 175.800 0.597 0.000 1.077 229 F CA 1.792 60.103 58.000 0.517 0.000 1.348 229 F CB -0.092 39.134 39.000 0.376 0.000 1.040 229 F HN 0.462 nan 8.300 nan 0.000 0.509 230 T N -4.299 110.549 114.554 0.490 0.000 2.838 230 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 230 T C -2.469 172.382 174.700 0.251 0.000 1.113 230 T CA -1.674 60.603 62.100 0.295 0.000 1.008 230 T CB 1.562 70.557 68.868 0.212 0.000 1.259 230 T HN -0.297 nan 8.240 nan 0.000 0.520 231 P HA 0.295 nan 4.420 nan 0.000 0.253 231 P C 0.921 178.236 177.300 0.025 0.000 1.281 231 P CA -0.039 63.011 63.100 -0.083 0.000 0.792 231 P CB -0.213 31.301 31.700 -0.310 0.000 1.193 232 L N -0.766 120.504 121.223 0.077 0.000 2.209 232 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 232 L C 1.384 178.307 176.870 0.089 0.000 1.094 232 L CA 0.915 55.794 54.840 0.064 0.000 0.790 232 L CB -0.430 41.665 42.059 0.060 0.000 0.932 232 L HN 0.024 nan 8.230 nan 0.000 0.447 233 E N -1.025 119.254 120.200 0.132 0.000 2.404 233 E HA 0.352 4.702 4.350 -0.000 0.000 0.261 233 E C 0.762 177.423 176.600 0.103 0.000 1.074 233 E CA 0.622 57.108 56.400 0.143 0.000 0.917 233 E CB 0.399 30.222 29.700 0.206 0.000 0.965 233 E HN 0.210 nan 8.360 nan 0.000 0.433 234 G N 2.321 111.190 108.800 0.114 0.000 2.545 234 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 234 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 234 G C -0.273 174.622 174.900 -0.009 0.000 1.172 234 G CA -0.239 44.868 45.100 0.012 0.000 0.949 234 G HN 0.575 nan 8.290 nan 0.000 0.574 235 L N 0.798 121.926 121.223 -0.158 0.000 2.482 235 L HA 0.338 4.678 4.340 -0.000 0.000 0.273 235 L C 1.392 178.236 176.870 -0.043 0.000 1.228 235 L CA -0.588 54.180 54.840 -0.120 0.000 0.827 235 L CB 0.248 42.193 42.059 -0.190 0.000 1.099 235 L HN 0.460 nan 8.230 nan 0.000 0.494 236 V N 2.891 122.761 119.914 -0.074 0.000 2.599 236 V HA 0.001 4.121 4.120 -0.000 0.000 0.300 236 V C 0.561 176.704 176.094 0.081 0.000 1.034 236 V CA 0.648 62.966 62.300 0.030 0.000 1.115 236 V CB 0.610 32.495 31.823 0.103 0.000 0.934 236 V HN 0.621 nan 8.190 nan 0.000 0.485 237 M N 2.960 122.657 119.600 0.161 0.000 2.861 237 M HA 0.483 4.963 4.480 -0.000 0.000 0.294 237 M C 1.612 178.048 176.300 0.227 0.000 1.185 237 M CA -0.062 55.362 55.300 0.208 0.000 0.809 237 M CB 1.163 33.848 32.600 0.143 0.000 1.722 237 M HN 0.608 nan 8.290 nan 0.000 0.496 238 G N -0.228 108.685 108.800 0.188 0.000 2.459 238 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 238 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 238 G C 1.168 176.154 174.900 0.143 0.000 1.183 238 G CA 1.920 47.110 45.100 0.150 0.000 0.776 238 G HN 0.773 nan 8.290 nan 0.000 0.552 239 T N -3.228 111.384 114.554 0.097 0.000 3.058 239 T HA 0.395 4.745 4.350 -0.000 0.000 0.278 239 T C 0.805 175.525 174.700 0.035 0.000 0.974 239 T CA -0.492 61.642 62.100 0.057 0.000 0.893 239 T CB 0.508 69.355 68.868 -0.034 0.000 1.138 239 T HN 0.155 nan 8.240 nan 0.000 0.529 240 R N 1.644 122.174 120.500 0.049 0.000 2.474 240 R HA 0.513 4.853 4.340 -0.000 0.000 0.295 240 R C 1.294 177.626 176.300 0.054 0.000 0.980 240 R CA 0.170 56.284 56.100 0.022 0.000 0.934 240 R CB 1.380 31.689 30.300 0.014 0.000 1.101 240 R HN 0.320 nan 8.270 nan 0.000 0.469 241 S N 1.171 116.891 115.700 0.033 0.000 2.481 241 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 241 S C 1.181 175.821 174.600 0.068 0.000 0.996 241 S CA 0.304 58.537 58.200 0.055 0.000 0.942 241 S CB -0.306 62.916 63.200 0.036 0.000 0.768 241 S HN 1.003 nan 8.310 nan 0.000 0.520 242 G N 1.651 110.488 108.800 0.062 0.000 2.601 242 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 242 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 242 G C -0.972 173.978 174.900 0.084 0.000 1.289 242 G CA -0.131 45.012 45.100 0.071 0.000 0.920 242 G HN 0.465 nan 8.290 nan 0.000 0.571 243 D N 0.826 121.291 120.400 0.108 0.000 2.533 243 D HA 0.380 5.020 4.640 -0.000 0.000 0.236 243 D C 0.623 176.974 176.300 0.086 0.000 1.137 243 D CA 1.462 55.529 54.000 0.111 0.000 0.867 243 D CB 0.686 41.566 40.800 0.134 0.000 1.170 243 D HN 0.920 nan 8.370 nan 0.000 0.474 244 L N -0.321 120.948 121.223 0.077 0.000 2.479 244 L HA 0.428 4.768 4.340 -0.000 0.000 0.255 244 L C -0.320 176.591 176.870 0.069 0.000 1.026 244 L CA -1.234 53.648 54.840 0.069 0.000 0.842 244 L CB 0.754 42.852 42.059 0.065 0.000 1.444 244 L HN -0.027 nan 8.230 nan 0.000 0.409 245 D N 2.215 122.653 120.400 0.063 0.000 2.660 245 D HA -0.004 4.636 4.640 -0.000 0.000 0.253 245 D C -1.500 174.859 176.300 0.098 0.000 1.256 245 D CA -0.533 53.507 54.000 0.066 0.000 0.914 245 D CB 1.007 41.836 40.800 0.050 0.000 1.137 245 D HN 0.475 nan 8.370 nan 0.000 0.542 246 P HA -0.219 nan 4.420 nan 0.000 0.219 246 P C 0.840 178.314 177.300 0.290 0.000 1.151 246 P CA 1.971 65.172 63.100 0.167 0.000 0.850 246 P CB 0.165 31.943 31.700 0.129 0.000 0.784 247 A N -1.560 121.394 122.820 0.222 0.000 2.016 247 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 247 A C 2.148 179.932 177.584 0.334 0.000 1.162 247 A CA 0.700 52.910 52.037 0.288 0.000 0.662 247 A CB -1.292 17.787 19.000 0.131 0.000 0.812 247 A HN 0.103 nan 8.150 nan 0.000 0.450 248 I N 0.306 120.997 120.570 0.202 0.000 2.118 248 I HA -0.230 3.939 4.170 -0.000 0.000 0.241 248 I C -0.541 175.695 176.117 0.199 0.000 1.070 248 I CA 1.800 63.204 61.300 0.173 0.000 1.327 248 I CB -1.078 36.982 38.000 0.101 0.000 1.034 248 I HN 0.209 nan 8.210 nan 0.000 0.405 249 P HA -0.189 nan 4.420 nan 0.000 0.216 249 P C 1.605 178.862 177.300 -0.072 0.000 1.153 249 P CA 1.703 64.769 63.100 -0.057 0.000 0.858 249 P CB -0.132 31.421 31.700 -0.247 0.000 0.789 250 F N -2.224 117.789 119.950 0.106 0.000 2.134 250 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 250 F C 2.280 178.148 175.800 0.114 0.000 1.097 250 F CA 1.145 59.200 58.000 0.092 0.000 1.264 250 F CB -1.358 37.693 39.000 0.084 0.000 1.001 250 F HN -0.146 nan 8.300 nan 0.000 0.479 251 F N 0.821 120.892 119.950 0.202 0.000 2.102 251 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 251 F C 2.168 178.014 175.800 0.076 0.000 1.105 251 F CA 1.524 59.596 58.000 0.119 0.000 1.239 251 F CB -0.459 38.600 39.000 0.099 0.000 0.991 251 F HN -0.132 nan 8.300 nan 0.000 0.474 252 I N -0.269 120.418 120.570 0.194 0.000 2.252 252 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 252 I C 2.408 178.511 176.117 -0.023 0.000 1.102 252 I CA 1.391 62.738 61.300 0.078 0.000 1.385 252 I CB -0.503 37.570 38.000 0.121 0.000 1.064 252 I HN 0.211 nan 8.210 nan 0.000 0.414 253 M N 0.038 119.631 119.600 -0.011 0.000 2.065 253 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 253 M C 2.354 178.628 176.300 -0.045 0.000 1.069 253 M CA 1.890 57.175 55.300 -0.026 0.000 1.110 253 M CB -0.506 32.078 32.600 -0.025 0.000 1.328 253 M HN 0.199 nan 8.290 nan 0.000 0.405 254 E N 0.204 120.369 120.200 -0.058 0.000 2.072 254 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 254 E C 1.854 178.357 176.600 -0.160 0.000 0.985 254 E CA 0.924 57.273 56.400 -0.086 0.000 0.801 254 E CB 0.207 29.868 29.700 -0.065 0.000 0.750 254 E HN 0.260 nan 8.360 nan 0.000 0.452 255 K N 0.395 120.620 120.400 -0.292 0.000 2.288 255 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 255 K C 1.399 177.912 176.600 -0.145 0.000 1.048 255 K CA 0.800 56.910 56.287 -0.295 0.000 0.956 255 K CB 0.139 32.343 32.500 -0.495 0.000 0.746 255 K HN 0.249 nan 8.250 nan 0.000 0.461 256 E N -0.702 119.437 120.200 -0.102 0.000 2.539 256 E HA 0.093 4.443 4.350 -0.000 0.000 0.215 256 E C -0.061 176.518 176.600 -0.034 0.000 0.965 256 E CA 0.036 56.405 56.400 -0.051 0.000 1.019 256 E CB 0.770 30.453 29.700 -0.028 0.000 1.059 256 E HN 0.287 nan 8.360 nan 0.000 0.496 257 G N 2.616 111.394 108.800 -0.037 0.000 2.422 257 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.290 257 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.290 257 G C -0.215 174.677 174.900 -0.014 0.000 1.059 257 G CA 0.172 45.258 45.100 -0.022 0.000 1.242 257 G HN 0.185 nan 8.290 nan 0.000 0.520 258 I N 1.040 121.602 120.570 -0.014 0.000 2.499 258 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 258 I C 0.898 177.009 176.117 -0.009 0.000 1.048 258 I CA -0.711 60.584 61.300 -0.008 0.000 1.062 258 I CB 2.051 40.046 38.000 -0.008 0.000 1.238 258 I HN 0.483 nan 8.210 nan 0.000 0.426 259 S N 5.550 121.248 115.700 -0.005 0.000 2.589 259 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 259 S C -1.980 172.614 174.600 -0.010 0.000 1.342 259 S CA -0.832 57.364 58.200 -0.006 0.000 1.005 259 S CB 0.800 63.998 63.200 -0.004 0.000 0.909 259 S HN 0.404 nan 8.310 nan 0.000 0.555 260 P HA -0.098 nan 4.420 nan 0.000 0.218 260 P C 1.661 178.965 177.300 0.007 0.000 1.149 260 P CA 1.032 64.113 63.100 -0.032 0.000 0.817 260 P CB 0.017 31.686 31.700 -0.051 0.000 0.785 261 Q N 0.831 120.634 119.800 0.005 0.000 2.002 261 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 261 Q C 2.041 178.086 176.000 0.075 0.000 0.988 261 Q CA 1.923 57.748 55.803 0.037 0.000 0.843 261 Q CB -0.913 27.830 28.738 0.009 0.000 0.908 261 Q HN 0.276 nan 8.270 nan 0.000 0.420 262 E N -0.620 119.602 120.200 0.037 0.000 2.130 262 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 262 E C 1.843 178.462 176.600 0.032 0.000 0.998 262 E CA 1.415 57.833 56.400 0.030 0.000 0.806 262 E CB -0.238 29.470 29.700 0.014 0.000 0.738 262 E HN 0.366 nan 8.360 nan 0.000 0.459 263 M N 0.042 119.660 119.600 0.030 0.000 2.123 263 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 263 M C 2.039 178.360 176.300 0.036 0.000 1.069 263 M CA 1.438 56.747 55.300 0.015 0.000 1.133 263 M CB -0.518 32.068 32.600 -0.024 0.000 1.356 263 M HN 0.119 nan 8.290 nan 0.000 0.415 264 Y N 1.006 121.274 120.300 -0.053 0.000 2.128 264 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 264 Y C 1.711 177.596 175.900 -0.024 0.000 1.154 264 Y CA 2.414 60.490 58.100 -0.041 0.000 1.149 264 Y CB -0.593 37.843 38.460 -0.039 0.000 0.976 264 Y HN 0.330 nan 8.280 nan 0.000 0.505 265 D N 0.360 120.789 120.400 0.048 0.000 2.104 265 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 265 D C 2.298 178.539 176.300 -0.099 0.000 0.994 265 D CA 2.084 56.061 54.000 -0.038 0.000 0.830 265 D CB -0.482 40.335 40.800 0.029 0.000 0.959 265 D HN 0.476 nan 8.370 nan 0.000 0.452 266 I N 0.413 120.951 120.570 -0.054 0.000 2.208 266 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 266 I C 2.287 178.368 176.117 -0.060 0.000 1.097 266 I CA 0.708 61.985 61.300 -0.039 0.000 1.363 266 I CB -0.129 37.870 38.000 -0.002 0.000 1.051 266 I HN 0.009 nan 8.210 nan 0.000 0.413 267 L N 0.023 121.183 121.223 -0.104 0.000 2.275 267 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 267 L C 2.092 178.865 176.870 -0.163 0.000 1.119 267 L CA 1.237 56.007 54.840 -0.115 0.000 0.790 267 L CB -0.509 41.467 42.059 -0.138 0.000 0.919 267 L HN 0.426 nan 8.230 nan 0.000 0.443 268 N N -0.697 117.858 118.700 -0.242 0.000 2.460 268 N HA -0.006 4.734 4.740 -0.000 0.000 0.193 268 N C 1.428 176.848 175.510 -0.151 0.000 1.080 268 N CA 0.172 53.067 53.050 -0.258 0.000 0.869 268 N CB 0.595 38.790 38.487 -0.487 0.000 1.201 268 N HN 0.249 nan 8.380 nan 0.000 0.457 269 K N -0.058 120.257 120.400 -0.141 0.000 2.399 269 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 269 K C 0.981 177.453 176.600 -0.214 0.000 1.117 269 K CA 0.252 56.450 56.287 -0.149 0.000 0.965 269 K CB 0.740 33.158 32.500 -0.136 0.000 0.983 269 K HN -0.113 nan 8.250 nan 0.000 0.531 270 K N 0.473 120.787 120.400 -0.144 0.000 2.374 270 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 270 K C 0.230 176.906 176.600 0.126 0.000 1.040 270 K CA -0.081 56.140 56.287 -0.109 0.000 1.085 270 K CB 1.113 33.605 32.500 -0.012 0.000 0.873 270 K HN -0.061 nan 8.250 nan 0.000 0.539 271 S N -0.653 115.094 115.700 0.078 0.000 2.448 271 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 271 S C 0.831 175.528 174.600 0.163 0.000 1.145 271 S CA -0.204 58.071 58.200 0.125 0.000 1.022 271 S CB 0.417 63.655 63.200 0.064 0.000 1.202 271 S HN 0.445 nan 8.310 nan 0.000 0.479 272 G N 0.463 109.347 108.800 0.140 0.000 2.614 272 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.303 272 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.303 272 G C 0.912 175.929 174.900 0.195 0.000 1.270 272 G CA 0.317 45.515 45.100 0.163 0.000 0.988 272 G HN 0.711 nan 8.290 nan 0.000 0.551 273 V N 0.116 120.154 119.914 0.207 0.000 2.332 273 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 273 V C 2.256 178.462 176.094 0.188 0.000 1.055 273 V CA 3.062 65.466 62.300 0.173 0.000 1.038 273 V CB -0.993 30.901 31.823 0.117 0.000 0.651 273 V HN 0.589 nan 8.190 nan 0.000 0.450 274 Y N 1.458 121.814 120.300 0.093 0.000 2.128 274 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 274 Y C 2.344 178.312 175.900 0.114 0.000 1.154 274 Y CA 2.041 60.197 58.100 0.092 0.000 1.149 274 Y CB -0.787 37.709 38.460 0.060 0.000 0.976 274 Y HN 0.219 nan 8.280 nan 0.000 0.505 275 G N 0.330 109.334 108.800 0.341 0.000 2.459 275 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 275 G C 1.656 176.661 174.900 0.175 0.000 1.183 275 G CA 1.323 46.571 45.100 0.247 0.000 0.776 275 G HN 0.456 nan 8.290 nan 0.000 0.552 276 L N 1.397 122.730 121.223 0.183 0.000 2.079 276 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 276 L C 2.664 179.726 176.870 0.321 0.000 1.081 276 L CA 1.481 56.449 54.840 0.214 0.000 0.752 276 L CB -0.253 41.889 42.059 0.139 0.000 0.896 276 L HN 0.402 nan 8.230 nan 0.000 0.433 277 S N -1.274 114.557 115.700 0.218 0.000 2.679 277 S HA 0.111 4.581 4.470 -0.000 0.000 0.233 277 S C 0.666 175.335 174.600 0.116 0.000 0.951 277 S CA -0.464 57.895 58.200 0.265 0.000 0.973 277 S CB -0.216 63.122 63.200 0.230 0.000 0.778 277 S HN 0.353 nan 8.310 nan 0.000 0.477 278 K N 0.265 120.698 120.400 0.054 0.000 3.048 278 K HA -0.200 4.120 4.320 -0.000 0.000 0.274 278 K C 0.821 177.332 176.600 -0.149 0.000 1.098 278 K CA 0.501 56.764 56.287 -0.039 0.000 0.807 278 K CB -2.228 30.225 32.500 -0.079 0.000 1.217 278 K HN 1.098 nan 8.250 nan 0.000 0.477 279 G N -0.479 108.068 108.800 -0.422 0.000 2.131 279 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.201 279 G C 0.320 174.955 174.900 -0.441 0.000 1.000 279 G CA 0.175 44.758 45.100 -0.862 0.000 0.680 279 G HN 0.274 nan 8.290 nan 0.000 0.514 280 F N 1.272 121.009 119.950 -0.355 0.000 2.074 280 F HA 0.536 5.062 4.527 -0.000 0.000 0.293 280 F C 1.268 177.003 175.800 -0.109 0.000 1.116 280 F CA 1.939 59.846 58.000 -0.154 0.000 1.212 280 F CB 0.225 39.187 39.000 -0.063 0.000 0.998 280 F HN 0.525 nan 8.300 nan 0.000 0.471 281 S N -1.913 113.692 115.700 -0.158 0.000 2.587 281 S HA 0.398 4.868 4.470 -0.000 0.000 0.269 281 S C 0.085 174.731 174.600 0.077 0.000 1.154 281 S CA -0.116 58.009 58.200 -0.124 0.000 0.824 281 S CB 0.937 63.975 63.200 -0.269 0.000 1.118 281 S HN 0.320 nan 8.310 nan 0.000 0.462 282 S N 0.699 116.485 115.700 0.142 0.000 2.540 282 S HA 0.265 4.735 4.470 -0.000 0.000 0.222 282 S C -0.084 174.558 174.600 0.070 0.000 1.008 282 S CA -0.050 58.249 58.200 0.165 0.000 0.939 282 S CB -0.041 63.277 63.200 0.196 0.000 0.865 282 S HN 0.626 nan 8.310 nan 0.000 0.499 283 D N 1.925 122.340 120.400 0.024 0.000 2.325 283 D HA 0.241 4.881 4.640 -0.000 0.000 0.251 283 D C 1.091 177.368 176.300 -0.039 0.000 1.196 283 D CA -0.272 53.722 54.000 -0.010 0.000 0.866 283 D CB 0.770 41.556 40.800 -0.024 0.000 1.101 283 D HN -0.032 nan 8.370 nan 0.000 0.476 284 M N 3.782 123.331 119.600 -0.086 0.000 2.202 284 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 284 M C 1.794 178.022 176.300 -0.120 0.000 1.063 284 M CA 1.322 56.510 55.300 -0.187 0.000 1.097 284 M CB -0.426 31.958 32.600 -0.360 0.000 1.382 284 M HN 0.551 nan 8.290 nan 0.000 0.413 285 R N -1.389 119.069 120.500 -0.071 0.000 2.236 285 R HA -0.053 4.286 4.340 -0.000 0.000 0.208 285 R C 1.110 177.404 176.300 -0.010 0.000 1.036 285 R CA 0.970 57.045 56.100 -0.042 0.000 1.001 285 R CB -0.637 29.643 30.300 -0.034 0.000 0.896 285 R HN 0.196 nan 8.270 nan 0.000 0.464 286 D N 1.494 121.892 120.400 -0.004 0.000 2.178 286 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 286 D C 1.870 178.264 176.300 0.157 0.000 0.980 286 D CA 0.973 54.995 54.000 0.037 0.000 0.842 286 D CB 0.015 40.783 40.800 -0.052 0.000 0.948 286 D HN 0.277 nan 8.370 nan 0.000 0.472 287 I N 0.347 120.983 120.570 0.109 0.000 2.333 287 I HA -0.143 4.027 4.170 -0.000 0.000 0.246 287 I C 2.355 178.490 176.117 0.030 0.000 1.106 287 I CA 0.595 61.958 61.300 0.105 0.000 1.411 287 I CB -0.009 38.010 38.000 0.032 0.000 1.082 287 I HN -0.069 nan 8.210 nan 0.000 0.420 288 E N 1.250 121.443 120.200 -0.010 0.000 2.070 288 E HA -0.342 4.008 4.350 -0.000 0.000 0.197 288 E C 2.064 178.665 176.600 0.002 0.000 1.004 288 E CA 1.963 58.350 56.400 -0.021 0.000 0.805 288 E CB -0.059 29.619 29.700 -0.036 0.000 0.744 288 E HN 0.461 nan 8.360 nan 0.000 0.451 289 E N -0.172 120.041 120.200 0.021 0.000 2.058 289 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 289 E C 1.906 178.530 176.600 0.040 0.000 0.997 289 E CA 1.402 57.821 56.400 0.031 0.000 0.801 289 E CB -0.262 29.465 29.700 0.044 0.000 0.746 289 E HN 0.344 nan 8.360 nan 0.000 0.450 290 A N 0.856 123.716 122.820 0.067 0.000 1.969 290 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 290 A C 2.370 179.947 177.584 -0.010 0.000 1.169 290 A CA 1.511 53.569 52.037 0.035 0.000 0.635 290 A CB -0.656 18.358 19.000 0.023 0.000 0.810 290 A HN 0.438 nan 8.150 nan 0.000 0.445 291 A N -0.203 122.609 122.820 -0.013 0.000 1.898 291 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 291 A C 2.069 179.642 177.584 -0.017 0.000 1.181 291 A CA 1.395 53.417 52.037 -0.026 0.000 0.620 291 A CB -0.555 18.425 19.000 -0.034 0.000 0.819 291 A HN 0.450 nan 8.150 nan 0.000 0.442 292 L N -0.924 120.293 121.223 -0.010 0.000 2.275 292 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 292 L C 1.991 178.858 176.870 -0.005 0.000 1.119 292 L CA 1.072 55.908 54.840 -0.007 0.000 0.790 292 L CB -0.171 41.885 42.059 -0.005 0.000 0.919 292 L HN 0.304 nan 8.230 nan 0.000 0.443 293 K N -0.357 120.042 120.400 -0.002 0.000 2.444 293 K HA 0.138 4.458 4.320 -0.000 0.000 0.193 293 K C 1.210 177.806 176.600 -0.007 0.000 1.024 293 K CA 0.570 56.856 56.287 -0.001 0.000 1.077 293 K CB 0.362 32.865 32.500 0.006 0.000 0.833 293 K HN 0.367 nan 8.250 nan 0.000 0.517 294 G N 1.755 110.548 108.800 -0.011 0.000 2.179 294 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 294 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 294 G C -0.233 174.660 174.900 -0.012 0.000 0.990 294 G CA -0.086 45.007 45.100 -0.011 0.000 0.646 294 G HN 0.462 nan 8.290 nan 0.000 0.517 295 D N 1.016 121.403 120.400 -0.021 0.000 2.389 295 D HA 0.126 4.766 4.640 -0.000 0.000 0.263 295 D C 1.443 177.743 176.300 -0.000 0.000 1.255 295 D CA 0.010 53.996 54.000 -0.024 0.000 0.914 295 D CB 0.520 41.278 40.800 -0.070 0.000 1.116 295 D HN 0.262 nan 8.370 nan 0.000 0.502 296 E N 3.797 124.017 120.200 0.032 0.000 2.118 296 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 296 E C 1.579 178.226 176.600 0.078 0.000 0.992 296 E CA 0.726 57.157 56.400 0.052 0.000 0.804 296 E CB -0.195 29.552 29.700 0.078 0.000 0.741 296 E HN 0.748 nan 8.360 nan 0.000 0.458 297 W N 0.473 121.723 121.300 -0.083 0.000 2.381 297 W HA -0.204 4.456 4.660 -0.000 0.000 0.301 297 W C 2.062 178.535 176.519 -0.076 0.000 1.205 297 W CA 1.005 58.300 57.345 -0.082 0.000 1.285 297 W CB -0.209 29.187 29.460 -0.108 0.000 1.133 297 W HN 0.092 nan 8.180 nan 0.000 0.521 298 C N 0.619 119.869 119.300 -0.084 0.000 2.446 298 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 298 C C 2.590 177.482 174.990 -0.163 0.000 1.275 298 C CA 1.127 60.059 59.018 -0.143 0.000 1.727 298 C CB -1.127 26.566 27.740 -0.080 0.000 2.010 298 C HN 0.286 nan 8.230 nan 0.000 0.486 299 K N 0.200 120.526 120.400 -0.123 0.000 2.127 299 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 299 K C 1.796 178.304 176.600 -0.153 0.000 1.047 299 K CA 1.362 57.586 56.287 -0.104 0.000 0.927 299 K CB -0.347 32.110 32.500 -0.072 0.000 0.716 299 K HN 0.368 nan 8.250 nan 0.000 0.450 300 L N 0.399 121.455 121.223 -0.279 0.000 2.044 300 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 300 L C 1.983 178.656 176.870 -0.329 0.000 1.075 300 L CA 1.309 55.928 54.840 -0.368 0.000 0.747 300 L CB -0.244 41.421 42.059 -0.657 0.000 0.903 300 L HN -0.101 nan 8.230 nan 0.000 0.435 301 V N -0.408 119.271 119.914 -0.392 0.000 2.287 301 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 301 V C 2.489 178.545 176.094 -0.063 0.000 1.053 301 V CA 1.790 63.961 62.300 -0.215 0.000 1.027 301 V CB -0.951 30.769 31.823 -0.171 0.000 0.646 301 V HN 0.470 nan 8.190 nan 0.000 0.447 302 L N 0.479 121.657 121.223 -0.076 0.000 1.971 302 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 302 L C 2.470 179.392 176.870 0.087 0.000 1.072 302 L CA 2.116 56.953 54.840 -0.006 0.000 0.758 302 L CB -1.063 40.975 42.059 -0.035 0.000 0.889 302 L HN 0.401 nan 8.230 nan 0.000 0.433 303 E N -0.678 119.543 120.200 0.034 0.000 2.097 303 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 303 E C 2.277 178.955 176.600 0.131 0.000 1.000 303 E CA 1.762 58.212 56.400 0.083 0.000 0.804 303 E CB -0.240 29.466 29.700 0.009 0.000 0.740 303 E HN 0.574 nan 8.360 nan 0.000 0.454 304 I N 0.021 120.638 120.570 0.078 0.000 2.142 304 I HA -0.300 3.869 4.170 -0.000 0.000 0.240 304 I C 2.301 178.538 176.117 0.200 0.000 1.078 304 I CA 1.134 62.503 61.300 0.114 0.000 1.343 304 I CB -0.284 37.745 38.000 0.049 0.000 1.046 304 I HN 0.132 nan 8.210 nan 0.000 0.405 305 Y N 2.039 122.375 120.300 0.059 0.000 2.030 305 Y HA -0.395 4.155 4.550 -0.000 0.000 0.274 305 Y C 2.368 178.320 175.900 0.087 0.000 1.153 305 Y CA 2.211 60.352 58.100 0.069 0.000 1.115 305 Y CB -0.403 38.086 38.460 0.049 0.000 0.969 305 Y HN 0.241 nan 8.280 nan 0.000 0.488 306 D N -0.989 119.584 120.400 0.288 0.000 2.106 306 D HA -0.273 4.367 4.640 -0.000 0.000 0.191 306 D C 2.004 178.358 176.300 0.090 0.000 0.997 306 D CA 1.873 55.993 54.000 0.200 0.000 0.834 306 D CB -1.170 39.786 40.800 0.260 0.000 0.956 306 D HN 0.473 nan 8.370 nan 0.000 0.448 307 Y N 1.755 122.029 120.300 -0.044 0.000 2.096 307 Y HA -0.283 4.267 4.550 -0.000 0.000 0.278 307 Y C 2.440 178.188 175.900 -0.254 0.000 1.192 307 Y CA 1.942 59.881 58.100 -0.269 0.000 1.143 307 Y CB -0.219 38.168 38.460 -0.122 0.000 0.963 307 Y HN -0.146 nan 8.280 nan 0.000 0.505 308 R N -0.156 120.244 120.500 -0.167 0.000 2.115 308 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 308 R C 2.301 178.546 176.300 -0.091 0.000 1.100 308 R CA 1.415 57.398 56.100 -0.195 0.000 0.980 308 R CB -0.346 29.937 30.300 -0.028 0.000 0.875 308 R HN 0.469 nan 8.270 nan 0.000 0.445 309 I N 0.530 121.046 120.570 -0.090 0.000 2.127 309 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 309 I C 2.552 178.648 176.117 -0.034 0.000 1.075 309 I CA 1.516 62.801 61.300 -0.025 0.000 1.334 309 I CB -0.413 37.592 38.000 0.009 0.000 1.040 309 I HN 0.203 nan 8.210 nan 0.000 0.405 310 A N 0.596 123.337 122.820 -0.132 0.000 1.940 310 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 310 A C 2.303 179.747 177.584 -0.233 0.000 1.176 310 A CA 1.902 53.835 52.037 -0.172 0.000 0.631 310 A CB -0.531 18.225 19.000 -0.407 0.000 0.814 310 A HN 0.362 nan 8.150 nan 0.000 0.446 311 K N -1.928 118.229 120.400 -0.405 0.000 2.097 311 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 311 K C 1.828 178.206 176.600 -0.371 0.000 1.050 311 K CA 1.530 57.562 56.287 -0.425 0.000 0.938 311 K CB -0.305 31.834 32.500 -0.601 0.000 0.718 311 K HN 0.598 nan 8.250 nan 0.000 0.442 312 Y N 1.066 121.171 120.300 -0.324 0.000 2.200 312 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 312 Y C 2.008 177.682 175.900 -0.377 0.000 1.137 312 Y CA 1.165 59.001 58.100 -0.439 0.000 1.163 312 Y CB -0.168 38.044 38.460 -0.415 0.000 0.988 312 Y HN -0.040 nan 8.280 nan 0.000 0.518 313 I N -0.758 119.793 120.570 -0.032 0.000 2.151 313 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 313 I C 2.669 178.794 176.117 0.014 0.000 1.080 313 I CA 1.638 62.946 61.300 0.013 0.000 1.339 313 I CB -1.009 37.009 38.000 0.029 0.000 1.039 313 I HN 0.275 nan 8.210 nan 0.000 0.409 314 G N 0.366 109.165 108.800 -0.001 0.000 2.440 314 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 314 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 314 G C 1.858 176.757 174.900 -0.001 0.000 1.154 314 G CA 0.896 46.029 45.100 0.054 0.000 0.767 314 G HN 0.511 nan 8.290 nan 0.000 0.552 315 A N -0.088 122.657 122.820 -0.125 0.000 1.902 315 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 315 A C 2.289 179.909 177.584 0.060 0.000 1.181 315 A CA 1.558 53.517 52.037 -0.132 0.000 0.623 315 A CB -0.550 18.228 19.000 -0.369 0.000 0.818 315 A HN 0.364 nan 8.150 nan 0.000 0.443 316 Y N -0.368 119.931 120.300 -0.001 0.000 2.337 316 Y HA 0.104 4.654 4.550 -0.000 0.000 0.293 316 Y C 2.921 178.807 175.900 -0.024 0.000 1.123 316 Y CA -0.093 58.005 58.100 -0.002 0.000 1.201 316 Y CB -1.203 37.270 38.460 0.021 0.000 1.011 316 Y HN 0.337 nan 8.280 nan 0.000 0.545 317 A N 0.377 123.278 122.820 0.135 0.000 1.917 317 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 317 A C 2.545 180.153 177.584 0.040 0.000 1.182 317 A CA 2.328 54.398 52.037 0.055 0.000 0.633 317 A CB -1.140 17.880 19.000 0.034 0.000 0.819 317 A HN 0.370 nan 8.150 nan 0.000 0.448 318 A N -0.414 122.439 122.820 0.056 0.000 1.930 318 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 318 A C 2.504 180.103 177.584 0.025 0.000 1.175 318 A CA 1.981 54.040 52.037 0.038 0.000 0.627 318 A CB -0.992 18.029 19.000 0.035 0.000 0.815 318 A HN 1.118 nan 8.150 nan 0.000 0.443 319 A N -0.628 122.222 122.820 0.050 0.000 1.940 319 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 319 A C 2.120 179.681 177.584 -0.039 0.000 1.176 319 A CA 1.906 53.953 52.037 0.016 0.000 0.631 319 A CB -0.456 18.571 19.000 0.045 0.000 0.814 319 A HN 0.520 nan 8.150 nan 0.000 0.446 320 M N -1.717 117.853 119.600 -0.050 0.000 2.502 320 M HA 0.123 4.603 4.480 -0.000 0.000 0.243 320 M C 0.654 176.902 176.300 -0.087 0.000 1.130 320 M CA 0.344 55.579 55.300 -0.108 0.000 1.055 320 M CB 0.203 32.715 32.600 -0.147 0.000 1.457 320 M HN 0.464 nan 8.290 nan 0.000 0.488 321 N N 1.509 120.185 118.700 -0.041 0.000 2.758 321 N HA -0.114 4.626 4.740 -0.000 0.000 0.248 321 N C -0.556 174.939 175.510 -0.025 0.000 1.076 321 N CA 1.114 54.151 53.050 -0.022 0.000 0.696 321 N CB -0.960 37.518 38.487 -0.015 0.000 0.979 321 N HN 0.668 nan 8.380 nan 0.000 0.550 322 G N -2.420 106.361 108.800 -0.032 0.000 2.352 322 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 322 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 322 G C -1.533 173.341 174.900 -0.044 0.000 1.537 322 G CA -0.318 44.762 45.100 -0.034 0.000 0.959 322 G HN 0.814 nan 8.290 nan 0.000 0.668 323 V N 0.574 120.463 119.914 -0.042 0.000 2.656 323 V HA 0.585 4.705 4.120 -0.000 0.000 0.307 323 V C -0.243 175.832 176.094 -0.033 0.000 1.051 323 V CA -0.704 61.572 62.300 -0.040 0.000 0.893 323 V CB 1.996 33.793 31.823 -0.044 0.000 0.999 323 V HN 0.771 nan 8.190 nan 0.000 0.426 324 D N 2.034 122.420 120.400 -0.022 0.000 2.379 324 D HA 0.437 5.077 4.640 -0.000 0.000 0.218 324 D C 0.543 176.837 176.300 -0.011 0.000 1.006 324 D CA 1.117 55.112 54.000 -0.008 0.000 0.893 324 D CB 1.547 42.354 40.800 0.013 0.000 1.019 324 D HN 0.732 nan 8.370 nan 0.000 0.503 325 A N 0.279 123.089 122.820 -0.017 0.000 2.604 325 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 325 A C -1.547 176.013 177.584 -0.041 0.000 1.067 325 A CA -0.560 51.465 52.037 -0.021 0.000 0.683 325 A CB 1.274 20.267 19.000 -0.011 0.000 1.281 325 A HN 0.002 nan 8.150 nan 0.000 0.407 326 I N 1.227 121.759 120.570 -0.064 0.000 2.465 326 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 326 I C -0.872 175.129 176.117 -0.193 0.000 1.014 326 I CA -1.001 60.211 61.300 -0.147 0.000 1.093 326 I CB 2.148 40.034 38.000 -0.190 0.000 1.267 326 I HN 0.340 nan 8.210 nan 0.000 0.431 327 V N 5.996 125.771 119.914 -0.231 0.000 2.495 327 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 327 V C -0.638 175.282 176.094 -0.289 0.000 1.031 327 V CA -0.615 61.587 62.300 -0.165 0.000 0.871 327 V CB 1.551 33.344 31.823 -0.051 0.000 0.988 327 V HN 0.353 nan 8.190 nan 0.000 0.432 328 F N 2.447 122.423 119.950 0.042 0.000 2.421 328 F HA 0.762 5.289 4.527 -0.000 0.000 0.337 328 F C 0.578 176.384 175.800 0.010 0.000 1.105 328 F CA -0.066 57.954 58.000 0.033 0.000 1.049 328 F CB 2.076 41.095 39.000 0.031 0.000 1.139 328 F HN 0.535 nan 8.300 nan 0.000 0.479 329 T N 1.417 116.071 114.554 0.167 0.000 2.762 329 T HA 0.731 5.081 4.350 -0.000 0.000 0.301 329 T C -1.010 173.624 174.700 -0.111 0.000 1.299 329 T CA 0.214 62.340 62.100 0.044 0.000 1.005 329 T CB 1.104 70.000 68.868 0.047 0.000 1.377 329 T HN 1.561 nan 8.240 nan 0.000 0.504 330 A N -0.406 122.308 122.820 -0.176 0.000 3.682 330 A HA 0.213 4.533 4.320 -0.000 0.000 0.628 330 A C 1.404 178.888 177.584 -0.167 0.000 0.718 330 A CA 0.790 52.629 52.037 -0.331 0.000 0.282 330 A CB -1.920 16.496 19.000 -0.973 0.000 3.621 330 A HN 2.232 nan 8.150 nan 0.000 0.523 331 G N -1.208 107.507 108.800 -0.141 0.000 2.759 331 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.224 331 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.224 331 G C 1.516 176.393 174.900 -0.039 0.000 1.173 331 G CA 2.886 47.947 45.100 -0.065 0.000 0.770 331 G HN 1.821 nan 8.290 nan 0.000 0.626 332 V N 0.896 120.796 119.914 -0.024 0.000 2.500 332 V HA 0.130 4.250 4.120 -0.000 0.000 0.243 332 V C 3.111 179.208 176.094 0.005 0.000 1.039 332 V CA 1.571 63.876 62.300 0.010 0.000 1.053 332 V CB -0.786 31.088 31.823 0.086 0.000 0.695 332 V HN 0.487 nan 8.190 nan 0.000 0.463 333 G N -0.026 108.790 108.800 0.027 0.000 2.450 333 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 333 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 333 G C 1.388 176.312 174.900 0.040 0.000 1.130 333 G CA 0.958 46.104 45.100 0.077 0.000 0.760 333 G HN 0.604 nan 8.290 nan 0.000 0.557 334 E N -0.129 120.079 120.200 0.012 0.000 2.318 334 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 334 E C 1.220 177.815 176.600 -0.010 0.000 0.998 334 E CA 0.231 56.638 56.400 0.011 0.000 0.859 334 E CB 0.227 29.929 29.700 0.004 0.000 0.812 334 E HN 0.319 nan 8.360 nan 0.000 0.492 335 N N -0.210 118.476 118.700 -0.024 0.000 2.143 335 N HA 0.018 4.758 4.740 -0.000 0.000 0.222 335 N C -0.395 175.091 175.510 -0.039 0.000 1.264 335 N CA 0.159 53.193 53.050 -0.028 0.000 0.897 335 N CB 1.591 40.064 38.487 -0.023 0.000 1.092 335 N HN -0.151 nan 8.380 nan 0.000 0.516 336 S N 1.984 117.650 115.700 -0.056 0.000 2.516 336 S HA 0.390 4.860 4.470 -0.000 0.000 0.268 336 S C -2.011 172.530 174.600 -0.098 0.000 1.251 336 S CA -1.557 56.604 58.200 -0.065 0.000 1.153 336 S CB 1.129 64.296 63.200 -0.055 0.000 1.009 336 S HN -0.130 nan 8.310 nan 0.000 0.479 337 P HA 0.003 nan 4.420 nan 0.000 0.220 337 P C 1.235 178.486 177.300 -0.081 0.000 1.148 337 P CA 0.729 63.779 63.100 -0.083 0.000 0.803 337 P CB 0.106 31.777 31.700 -0.048 0.000 0.782 338 I N -1.151 119.385 120.570 -0.058 0.000 2.179 338 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 338 I C 2.111 178.206 176.117 -0.036 0.000 1.088 338 I CA 1.645 62.922 61.300 -0.037 0.000 1.357 338 I CB -1.139 36.846 38.000 -0.025 0.000 1.051 338 I HN -0.023 nan 8.210 nan 0.000 0.409 339 T N 0.449 114.974 114.554 -0.049 0.000 2.746 339 T HA -0.143 4.206 4.350 -0.000 0.000 0.267 339 T C 2.030 176.657 174.700 -0.121 0.000 1.039 339 T CA 1.220 63.306 62.100 -0.024 0.000 1.142 339 T CB -0.196 68.681 68.868 0.015 0.000 0.866 339 T HN 0.274 nan 8.240 nan 0.000 0.444 340 R N 0.755 121.072 120.500 -0.305 0.000 2.096 340 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 340 R C 2.564 178.756 176.300 -0.180 0.000 1.127 340 R CA 1.059 56.828 56.100 -0.552 0.000 0.968 340 R CB -0.181 29.735 30.300 -0.640 0.000 0.861 340 R HN 0.372 nan 8.270 nan 0.000 0.440 341 E N 1.129 121.279 120.200 -0.084 0.000 2.072 341 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 341 E C 1.357 177.985 176.600 0.046 0.000 0.982 341 E CA 1.363 57.759 56.400 -0.006 0.000 0.803 341 E CB -0.023 29.669 29.700 -0.012 0.000 0.755 341 E HN 0.146 nan 8.360 nan 0.000 0.453 342 D N -0.213 120.222 120.400 0.059 0.000 2.097 342 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 342 D C 2.074 178.534 176.300 0.266 0.000 0.989 342 D CA 1.379 55.454 54.000 0.126 0.000 0.827 342 D CB 0.025 40.911 40.800 0.143 0.000 0.966 342 D HN 0.018 nan 8.370 nan 0.000 0.456 343 V N -0.188 119.882 119.914 0.259 0.000 2.332 343 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 343 V C 2.584 178.915 176.094 0.395 0.000 1.055 343 V CA 1.560 64.070 62.300 0.351 0.000 1.038 343 V CB -0.412 31.594 31.823 0.304 0.000 0.651 343 V HN 0.444 nan 8.190 nan 0.000 0.450 344 C N 0.542 120.011 119.300 0.282 0.000 2.481 344 C HA -0.038 4.422 4.460 -0.000 0.000 0.275 344 C C 3.090 178.198 174.990 0.196 0.000 1.419 344 C CA 0.832 59.995 59.018 0.241 0.000 1.773 344 C CB -1.225 26.630 27.740 0.190 0.000 1.862 344 C HN 0.780 nan 8.230 nan 0.000 0.530 345 S N -0.174 115.616 115.700 0.149 0.000 2.423 345 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 345 S C 1.341 175.957 174.600 0.025 0.000 1.014 345 S CA 1.101 59.316 58.200 0.024 0.000 0.965 345 S CB -0.806 62.333 63.200 -0.101 0.000 0.785 345 S HN 0.683 nan 8.310 nan 0.000 0.495 346 Y N 1.298 121.688 120.300 0.150 0.000 2.616 346 Y HA 0.349 4.899 4.550 -0.000 0.000 0.296 346 Y C 1.529 177.617 175.900 0.313 0.000 1.154 346 Y CA 0.336 58.547 58.100 0.185 0.000 1.325 346 Y CB -0.174 38.387 38.460 0.168 0.000 1.007 346 Y HN 0.266 nan 8.280 nan 0.000 0.542 347 L N -0.040 121.418 121.223 0.392 0.000 2.959 347 L HA 0.119 4.458 4.340 -0.000 0.000 0.259 347 L C 1.671 178.610 176.870 0.115 0.000 1.185 347 L CA 0.073 55.089 54.840 0.294 0.000 0.998 347 L CB 0.056 42.214 42.059 0.166 0.000 1.337 347 L HN 0.278 nan 8.230 nan 0.000 0.555 348 E N 0.987 121.305 120.200 0.196 0.000 2.274 348 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 348 E C 1.927 178.584 176.600 0.095 0.000 0.996 348 E CA 0.851 57.312 56.400 0.102 0.000 0.840 348 E CB -0.337 29.420 29.700 0.095 0.000 0.772 348 E HN 0.608 nan 8.360 nan 0.000 0.491 349 F N 0.759 120.734 119.950 0.042 0.000 2.408 349 F HA 0.044 4.570 4.527 -0.000 0.000 0.300 349 F C 1.695 177.514 175.800 0.032 0.000 1.090 349 F CA 0.584 58.604 58.000 0.034 0.000 1.427 349 F CB -0.157 38.865 39.000 0.038 0.000 1.070 349 F HN -0.102 nan 8.300 nan 0.000 0.549 350 L N 0.642 121.387 121.223 -0.797 0.000 2.529 350 L HA 0.342 4.682 4.340 -0.000 0.000 0.223 350 L C 1.608 178.326 176.870 -0.253 0.000 1.113 350 L CA 0.634 55.100 54.840 -0.623 0.000 0.861 350 L CB -0.393 41.249 42.059 -0.694 0.000 1.012 350 L HN 0.537 nan 8.230 nan 0.000 0.461 351 G N 0.456 109.165 108.800 -0.152 0.000 2.141 351 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.195 351 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.195 351 G C -0.065 174.809 174.900 -0.043 0.000 1.012 351 G CA -0.250 44.811 45.100 -0.065 0.000 0.696 351 G HN 0.046 nan 8.290 nan 0.000 0.508 352 V N 0.853 120.743 119.914 -0.041 0.000 2.385 352 V HA 0.545 4.665 4.120 -0.000 0.000 0.269 352 V C 0.453 176.563 176.094 0.027 0.000 1.043 352 V CA 0.014 62.313 62.300 -0.001 0.000 0.906 352 V CB 1.339 33.169 31.823 0.013 0.000 0.995 352 V HN 0.323 nan 8.190 nan 0.000 0.467 353 K N 4.773 125.191 120.400 0.030 0.000 2.443 353 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 353 K C -1.406 175.219 176.600 0.040 0.000 0.933 353 K CA -0.872 55.436 56.287 0.034 0.000 0.792 353 K CB 2.344 34.859 32.500 0.024 0.000 1.185 353 K HN 0.315 nan 8.250 nan 0.000 0.425 354 L N 1.628 122.878 121.223 0.044 0.000 2.379 354 L HA 0.247 4.587 4.340 -0.000 0.000 0.269 354 L C -0.156 176.732 176.870 0.030 0.000 1.084 354 L CA -0.096 54.771 54.840 0.044 0.000 0.802 354 L CB 0.983 43.070 42.059 0.048 0.000 1.175 354 L HN 0.534 nan 8.230 nan 0.000 0.448 355 D N 1.288 121.704 120.400 0.028 0.000 2.428 355 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 355 D C 0.897 177.206 176.300 0.015 0.000 1.123 355 D CA -0.105 53.907 54.000 0.019 0.000 0.869 355 D CB 0.688 41.499 40.800 0.019 0.000 1.032 355 D HN 0.387 nan 8.370 nan 0.000 0.506 356 K N 1.956 122.362 120.400 0.011 0.000 2.077 356 K HA -0.288 4.032 4.320 -0.000 0.000 0.213 356 K C 1.773 178.376 176.600 0.004 0.000 1.051 356 K CA 1.778 58.069 56.287 0.006 0.000 0.929 356 K CB 0.146 32.648 32.500 0.003 0.000 0.715 356 K HN 0.568 nan 8.250 nan 0.000 0.451 357 Q N 0.583 120.386 119.800 0.005 0.000 2.002 357 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 357 Q C 2.085 178.088 176.000 0.005 0.000 0.988 357 Q CA 1.518 57.324 55.803 0.004 0.000 0.843 357 Q CB -0.181 28.560 28.738 0.005 0.000 0.908 357 Q HN 0.242 nan 8.270 nan 0.000 0.420 358 K N 0.664 121.070 120.400 0.009 0.000 2.147 358 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 358 K C 1.850 178.456 176.600 0.011 0.000 1.049 358 K CA 1.109 57.404 56.287 0.012 0.000 0.936 358 K CB -0.181 32.330 32.500 0.018 0.000 0.722 358 K HN 0.276 nan 8.250 nan 0.000 0.446 359 N N 0.893 119.598 118.700 0.008 0.000 2.142 359 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 359 N C 1.332 176.835 175.510 -0.010 0.000 1.023 359 N CA 0.948 53.998 53.050 -0.000 0.000 0.852 359 N CB 0.207 38.691 38.487 -0.005 0.000 0.998 359 N HN 0.228 nan 8.380 nan 0.000 0.424 360 E N 0.218 120.414 120.200 -0.008 0.000 2.216 360 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 360 E C 1.554 178.149 176.600 -0.008 0.000 0.988 360 E CA 0.533 56.926 56.400 -0.011 0.000 0.834 360 E CB 0.124 29.819 29.700 -0.009 0.000 0.772 360 E HN 0.438 nan 8.360 nan 0.000 0.479 361 E N 0.470 120.668 120.200 -0.002 0.000 2.072 361 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 361 E C 0.510 177.111 176.600 0.001 0.000 0.982 361 E CA 1.141 57.541 56.400 0.000 0.000 0.803 361 E CB 0.185 29.887 29.700 0.004 0.000 0.755 361 E HN 0.151 nan 8.360 nan 0.000 0.453 362 T N 0.668 115.224 114.554 0.004 0.000 3.781 362 T HA 0.406 4.755 4.350 -0.000 0.000 0.286 362 T C -0.011 174.690 174.700 0.003 0.000 1.277 362 T CA -0.049 62.056 62.100 0.008 0.000 1.136 362 T CB -0.277 68.602 68.868 0.018 0.000 1.202 362 T HN 0.043 nan 8.240 nan 0.000 0.884 363 I N 0.657 121.227 120.570 -0.000 0.000 3.074 363 I HA 0.502 4.672 4.170 -0.000 0.000 0.310 363 I C -0.153 175.962 176.117 -0.004 0.000 1.153 363 I CA -1.620 59.676 61.300 -0.006 0.000 0.993 363 I CB 1.692 39.685 38.000 -0.011 0.000 1.237 363 I HN 0.432 nan 8.210 nan 0.000 0.443 364 R N 3.880 124.376 120.500 -0.007 0.000 3.502 364 R HA -0.219 4.121 4.340 -0.000 0.000 0.266 364 R C 0.660 176.959 176.300 -0.002 0.000 1.077 364 R CA 0.761 56.857 56.100 -0.007 0.000 0.718 364 R CB -2.104 28.191 30.300 -0.008 0.000 1.120 364 R HN 1.217 nan 8.270 nan 0.000 0.457 365 G N -0.986 107.815 108.800 0.003 0.000 2.253 365 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.209 365 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.209 365 G C 0.200 175.109 174.900 0.016 0.000 0.997 365 G CA 0.112 45.217 45.100 0.009 0.000 0.640 365 G HN 0.274 nan 8.290 nan 0.000 0.496 366 K N 1.140 121.548 120.400 0.013 0.000 2.276 366 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 366 K C 0.382 176.997 176.600 0.024 0.000 1.001 366 K CA 0.628 56.925 56.287 0.017 0.000 0.927 366 K CB 0.510 33.017 32.500 0.012 0.000 0.969 366 K HN 0.614 nan 8.250 nan 0.000 0.490 367 E N -0.217 119.998 120.200 0.025 0.000 2.340 367 E HA 0.650 5.000 4.350 -0.000 0.000 0.273 367 E C -0.637 175.977 176.600 0.024 0.000 0.891 367 E CA -1.049 55.368 56.400 0.028 0.000 0.757 367 E CB 2.079 31.796 29.700 0.029 0.000 1.231 367 E HN 0.664 nan 8.360 nan 0.000 0.439 368 G N 1.709 110.526 108.800 0.028 0.000 2.321 368 G HA2 0.272 4.232 3.960 -0.000 0.000 0.296 368 G HA3 0.272 4.232 3.960 -0.000 0.000 0.296 368 G C -1.360 173.560 174.900 0.033 0.000 1.287 368 G CA -0.997 44.118 45.100 0.024 0.000 0.846 368 G HN 0.526 nan 8.290 nan 0.000 0.508 369 I N 0.973 121.560 120.570 0.029 0.000 2.428 369 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 369 I C 0.950 177.092 176.117 0.042 0.000 1.019 369 I CA -0.423 60.898 61.300 0.035 0.000 1.351 369 I CB 1.386 39.401 38.000 0.025 0.000 1.412 369 I HN 0.491 nan 8.210 nan 0.000 0.513 370 I N 1.717 122.321 120.570 0.058 0.000 4.187 370 I HA 0.086 4.256 4.170 -0.000 0.000 0.326 370 I C 0.929 177.077 176.117 0.053 0.000 1.302 370 I CA -0.104 61.230 61.300 0.057 0.000 1.196 370 I CB -0.149 37.895 38.000 0.073 0.000 1.095 370 I HN 0.528 nan 8.210 nan 0.000 0.411 371 S N 2.155 117.887 115.700 0.054 0.000 2.568 371 S HA 0.182 4.652 4.470 -0.000 0.000 0.282 371 S C 0.663 175.281 174.600 0.030 0.000 1.338 371 S CA -0.338 57.889 58.200 0.043 0.000 1.045 371 S CB 0.176 63.399 63.200 0.038 0.000 0.873 371 S HN 0.415 nan 8.310 nan 0.000 0.516 372 T N -0.290 114.280 114.554 0.026 0.000 2.926 372 T HA 0.262 4.612 4.350 -0.000 0.000 0.307 372 T C -1.644 173.066 174.700 0.016 0.000 1.059 372 T CA -1.392 60.719 62.100 0.019 0.000 1.122 372 T CB 0.001 68.879 68.868 0.017 0.000 0.972 372 T HN 0.399 nan 8.240 nan 0.000 0.545 373 P HA -0.245 nan 4.420 nan 0.000 0.222 373 P C 1.261 178.566 177.300 0.009 0.000 1.157 373 P CA 1.809 64.916 63.100 0.011 0.000 0.905 373 P CB -0.059 31.647 31.700 0.009 0.000 0.792 374 D N -1.735 118.670 120.400 0.009 0.000 2.347 374 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 374 D C 0.597 176.900 176.300 0.006 0.000 0.985 374 D CA 0.176 54.180 54.000 0.008 0.000 0.879 374 D CB -0.375 40.430 40.800 0.008 0.000 0.919 374 D HN 0.087 nan 8.370 nan 0.000 0.526 375 S N 0.501 116.206 115.700 0.008 0.000 2.544 375 S HA 0.017 4.487 4.470 -0.000 0.000 0.290 375 S C 1.112 175.712 174.600 -0.000 0.000 1.276 375 S CA -0.424 57.780 58.200 0.006 0.000 1.075 375 S CB 0.811 64.019 63.200 0.013 0.000 0.849 375 S HN 0.131 nan 8.310 nan 0.000 0.494 376 R N 2.813 123.307 120.500 -0.009 0.000 2.193 376 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 376 R C -0.142 176.145 176.300 -0.020 0.000 1.055 376 R CA 0.563 56.654 56.100 -0.015 0.000 0.995 376 R CB 0.189 30.475 30.300 -0.024 0.000 0.893 376 R HN 0.456 nan 8.270 nan 0.000 0.459 377 V N 2.210 122.110 119.914 -0.024 0.000 2.448 377 V HA 0.195 4.315 4.120 -0.000 0.000 0.295 377 V C -0.360 175.731 176.094 -0.005 0.000 1.025 377 V CA -1.032 61.255 62.300 -0.023 0.000 0.859 377 V CB 1.864 33.660 31.823 -0.044 0.000 0.988 377 V HN 0.062 nan 8.190 nan 0.000 0.431 378 K N 3.523 123.923 120.400 -0.001 0.000 2.249 378 K HA 0.589 4.909 4.320 -0.000 0.000 0.280 378 K C -0.877 175.732 176.600 0.016 0.000 1.033 378 K CA -0.402 55.892 56.287 0.011 0.000 0.946 378 K CB 1.976 34.481 32.500 0.009 0.000 1.005 378 K HN 0.398 nan 8.250 nan 0.000 0.469 379 V N 4.585 124.523 119.914 0.041 0.000 2.487 379 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 379 V C -0.584 175.563 176.094 0.088 0.000 1.028 379 V CA -0.959 61.384 62.300 0.072 0.000 0.860 379 V CB 1.277 33.185 31.823 0.143 0.000 0.991 379 V HN 0.540 nan 8.190 nan 0.000 0.427 380 L N 4.846 126.119 121.223 0.083 0.000 2.370 380 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 380 L C -0.424 176.527 176.870 0.135 0.000 1.002 380 L CA -0.695 54.194 54.840 0.081 0.000 0.818 380 L CB 2.189 44.266 42.059 0.031 0.000 1.325 380 L HN 0.347 nan 8.230 nan 0.000 0.418 381 V N 2.671 122.656 119.914 0.118 0.000 2.347 381 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 381 V C -0.405 175.732 176.094 0.072 0.000 1.021 381 V CA -0.558 61.818 62.300 0.126 0.000 0.847 381 V CB 1.562 33.444 31.823 0.099 0.000 0.990 381 V HN 0.459 nan 8.190 nan 0.000 0.444 382 V N 8.000 127.952 119.914 0.064 0.000 2.289 382 V HA 0.318 4.438 4.120 -0.000 0.000 0.272 382 V C -2.246 173.886 176.094 0.062 0.000 1.026 382 V CA -1.853 60.466 62.300 0.030 0.000 0.807 382 V CB 1.696 33.499 31.823 -0.032 0.000 1.044 382 V HN 0.696 nan 8.190 nan 0.000 0.443 383 P HA 0.008 nan 4.420 nan 0.000 0.262 383 P C 0.251 177.650 177.300 0.165 0.000 1.182 383 P CA 0.630 63.782 63.100 0.087 0.000 0.761 383 P CB 0.561 32.301 31.700 0.067 0.000 0.795 384 T N 2.759 117.400 114.554 0.145 0.000 2.899 384 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 384 T C 0.237 174.983 174.700 0.078 0.000 1.033 384 T CA -0.176 62.057 62.100 0.222 0.000 1.084 384 T CB -0.297 68.674 68.868 0.171 0.000 0.979 384 T HN 0.342 nan 8.240 nan 0.000 0.532 385 N N 2.503 121.116 118.700 -0.145 0.000 2.716 385 N HA 0.169 4.909 4.740 -0.000 0.000 0.245 385 N C 0.574 175.781 175.510 -0.506 0.000 1.495 385 N CA -0.309 52.528 53.050 -0.355 0.000 0.759 385 N CB 0.694 38.936 38.487 -0.408 0.000 1.261 385 N HN 0.725 nan 8.380 nan 0.000 0.515 386 E N 0.082 120.132 120.200 -0.250 0.000 2.153 386 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 386 E C 0.548 177.032 176.600 -0.193 0.000 0.988 386 E CA 1.268 57.551 56.400 -0.196 0.000 0.811 386 E CB 0.421 30.071 29.700 -0.083 0.000 0.746 386 E HN 0.490 nan 8.360 nan 0.000 0.466 387 E N 0.767 120.864 120.200 -0.173 0.000 2.028 387 E HA -0.173 4.176 4.350 -0.000 0.000 0.191 387 E C 1.918 178.423 176.600 -0.158 0.000 0.988 387 E CA 0.536 56.854 56.400 -0.137 0.000 0.799 387 E CB -0.227 29.410 29.700 -0.106 0.000 0.755 387 E HN 0.088 nan 8.360 nan 0.000 0.447 388 L N 0.232 121.329 121.223 -0.210 0.000 2.079 388 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 388 L C 2.172 178.928 176.870 -0.192 0.000 1.081 388 L CA 1.706 56.428 54.840 -0.196 0.000 0.752 388 L CB -0.431 41.488 42.059 -0.234 0.000 0.896 388 L HN 0.211 nan 8.230 nan 0.000 0.433 389 M N -0.470 118.963 119.600 -0.278 0.000 2.108 389 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 389 M C 2.094 178.334 176.300 -0.099 0.000 1.066 389 M CA 1.877 57.077 55.300 -0.166 0.000 1.107 389 M CB -0.595 31.900 32.600 -0.174 0.000 1.356 389 M HN 0.321 nan 8.290 nan 0.000 0.406 390 I N -0.218 120.285 120.570 -0.112 0.000 2.142 390 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 390 I C 2.405 178.476 176.117 -0.078 0.000 1.078 390 I CA 1.260 62.505 61.300 -0.092 0.000 1.343 390 I CB -0.853 37.086 38.000 -0.103 0.000 1.046 390 I HN 0.398 nan 8.210 nan 0.000 0.405 391 A N 0.777 123.549 122.820 -0.080 0.000 1.917 391 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 391 A C 2.396 179.954 177.584 -0.043 0.000 1.182 391 A CA 1.818 53.818 52.037 -0.062 0.000 0.633 391 A CB -0.679 18.286 19.000 -0.060 0.000 0.819 391 A HN 0.344 nan 8.150 nan 0.000 0.448 392 R N -0.804 119.672 120.500 -0.040 0.000 2.092 392 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 392 R C 1.598 177.892 176.300 -0.011 0.000 1.119 392 R CA 1.499 57.589 56.100 -0.017 0.000 0.970 392 R CB -0.360 29.938 30.300 -0.004 0.000 0.864 392 R HN 0.492 nan 8.270 nan 0.000 0.440 393 D N -0.597 119.792 120.400 -0.018 0.000 2.117 393 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 393 D C 1.757 178.050 176.300 -0.012 0.000 0.982 393 D CA 1.342 55.336 54.000 -0.010 0.000 0.828 393 D CB -0.227 40.565 40.800 -0.015 0.000 0.967 393 D HN 0.106 nan 8.370 nan 0.000 0.464 394 T N 0.578 115.116 114.554 -0.027 0.000 2.652 394 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 394 T C 1.816 176.508 174.700 -0.013 0.000 1.039 394 T CA 1.642 63.727 62.100 -0.025 0.000 1.153 394 T CB -0.214 68.629 68.868 -0.042 0.000 0.863 394 T HN 0.160 nan 8.240 nan 0.000 0.428 395 K N 1.208 121.600 120.400 -0.014 0.000 2.020 395 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 395 K C 2.262 178.862 176.600 0.001 0.000 1.050 395 K CA 1.810 58.093 56.287 -0.006 0.000 0.929 395 K CB -0.120 32.376 32.500 -0.006 0.000 0.714 395 K HN 0.410 nan 8.250 nan 0.000 0.443 396 E N 0.302 120.504 120.200 0.005 0.000 2.038 396 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 396 E C 2.186 178.794 176.600 0.014 0.000 1.000 396 E CA 1.782 58.189 56.400 0.012 0.000 0.803 396 E CB -0.214 29.496 29.700 0.016 0.000 0.750 396 E HN 0.395 nan 8.360 nan 0.000 0.448 397 I N 0.736 121.315 120.570 0.015 0.000 2.179 397 I HA -0.262 3.907 4.170 -0.000 0.000 0.242 397 I C 2.483 178.610 176.117 0.016 0.000 1.088 397 I CA 0.829 62.141 61.300 0.020 0.000 1.357 397 I CB -0.288 37.725 38.000 0.022 0.000 1.051 397 I HN -0.018 nan 8.210 nan 0.000 0.409 398 V N 0.485 120.405 119.914 0.010 0.000 2.343 398 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 398 V C 0.846 176.946 176.094 0.009 0.000 1.051 398 V CA 1.356 63.661 62.300 0.008 0.000 1.036 398 V CB -0.701 31.123 31.823 0.002 0.000 0.654 398 V HN 0.410 nan 8.190 nan 0.000 0.451 399 E N 1.061 121.266 120.200 0.008 0.000 2.037 399 E HA 0.265 4.615 4.350 -0.000 0.000 0.253 399 E C 0.016 176.623 176.600 0.012 0.000 1.265 399 E CA 0.356 56.761 56.400 0.009 0.000 0.972 399 E CB 0.012 29.718 29.700 0.009 0.000 1.054 399 E HN 0.387 nan 8.360 nan 0.000 0.432 400 K N 0.000 120.407 120.400 0.012 0.000 2.780 400 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 400 K CA 0.000 56.295 56.287 0.014 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