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 1aqf_1_C DATA FIRST_RESID 12 DATA SEQUENCE IQTQQLHAAM ADTFLEHMCR LDIDSAPITA RNTGIICTIG PASRSVETLK DATA SEQUENCE EMIKSGMNVA RMNFSHGTHE YHAETIKNVR TATESFASDP ILYRPVAVAL DATA SEQUENCE DTKGPEIRTG LIKGSGTAEV ELKKGATLKI TLDNAYMEKC DENILWLDYK DATA SEQUENCE NICKVVDVGS KVYVDDGLIS LQVKQKGPDF LVTEVENGGF LGSKKGVNLP DATA SEQUENCE GAAVDLPAVS EKDIQDLKFG VEQDVDMVFA SFIRKAADVH EVRKILGEKG DATA SEQUENCE KNIKIISKIE NHEGVRRFDE ILEASDGIMV ARGDLGIEIP AEKVFLAQKM DATA SEQUENCE IIGRCNRAGK PVICATQMLE SMIKKPRPTR AEGSDVANAV LDGADCIMLS DATA SEQUENCE GETAKGDYPL EAVRMQHLIA REAEAAMFHR KLFEELARSS SHSTDLMEAM DATA SEQUENCE AMGSVEASYK CLAAALIVLT ESGRSAHQVA RYRPRAPIIA VTRNHQTARQ DATA SEQUENCE AHLYRGIFPV VCKDPVQEAW AEDVDLRVNL AMNVGKARGF FKKGDVVIVL DATA SEQUENCE TGWRPGSGFT NTMRVVPVP 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.111 176.117 -0.009 0.000 1.063 12 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 12 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 13 Q N 2.794 122.589 119.800 -0.009 0.000 2.297 13 Q HA 0.204 4.541 4.340 -0.006 0.000 0.267 13 Q C 0.285 176.303 176.000 0.031 0.000 1.006 13 Q CA 0.484 56.298 55.803 0.017 0.000 0.896 13 Q CB 1.322 30.081 28.738 0.035 0.000 1.186 13 Q HN 0.600 nan 8.270 nan 0.000 0.392 14 T N 1.528 116.102 114.554 0.032 0.000 2.788 14 T HA -0.029 4.318 4.350 -0.006 0.000 0.287 14 T C 0.528 175.256 174.700 0.046 0.000 1.007 14 T CA 0.062 62.183 62.100 0.035 0.000 1.005 14 T CB 0.645 69.533 68.868 0.033 0.000 1.012 14 T HN 0.863 nan 8.240 nan 0.000 0.530 15 Q N 0.538 120.365 119.800 0.045 0.000 2.450 15 Q HA -0.288 4.048 4.340 -0.006 0.000 0.255 15 Q C 0.121 176.168 176.000 0.078 0.000 1.003 15 Q CA 1.283 57.120 55.803 0.057 0.000 1.097 15 Q CB -0.989 27.781 28.738 0.053 0.000 1.544 15 Q HN 0.848 nan 8.270 nan 0.000 0.531 16 Q N -1.457 118.382 119.800 0.065 0.000 2.487 16 Q HA -0.215 4.122 4.340 -0.006 0.000 0.279 16 Q C 0.313 176.368 176.000 0.091 0.000 1.228 16 Q CA 1.150 56.990 55.803 0.061 0.000 0.873 16 Q CB -1.326 27.440 28.738 0.047 0.000 1.260 16 Q HN 0.710 nan 8.270 nan 0.000 0.471 17 L N -1.403 119.881 121.223 0.102 0.000 2.046 17 L HA -0.198 4.139 4.340 -0.006 0.000 0.208 17 L C 2.030 178.981 176.870 0.136 0.000 1.077 17 L CA 1.718 56.628 54.840 0.115 0.000 0.747 17 L CB -0.323 41.795 42.059 0.098 0.000 0.896 17 L HN 0.562 nan 8.230 nan 0.000 0.432 18 H N -0.012 119.074 119.070 0.027 0.000 2.457 18 H HA -0.123 4.429 4.556 -0.006 0.000 0.297 18 H C 1.948 177.285 175.328 0.014 0.000 1.092 18 H CA 1.281 57.339 56.048 0.016 0.000 1.309 18 H CB 0.180 29.939 29.762 -0.005 0.000 1.382 18 H HN 0.311 nan 8.280 nan 0.000 0.535 19 A N 0.188 122.942 122.820 -0.111 0.000 2.016 19 A HA 0.204 4.520 4.320 -0.006 0.000 0.217 19 A C 2.478 180.110 177.584 0.080 0.000 1.162 19 A CA 0.851 52.769 52.037 -0.200 0.000 0.662 19 A CB -0.843 17.913 19.000 -0.407 0.000 0.812 19 A HN 0.521 nan 8.150 nan 0.000 0.450 20 A N -0.551 122.366 122.820 0.161 0.000 2.178 20 A HA -0.022 4.294 4.320 -0.006 0.000 0.218 20 A C 1.858 179.575 177.584 0.223 0.000 1.157 20 A CA 1.469 53.661 52.037 0.258 0.000 0.689 20 A CB -0.448 18.673 19.000 0.202 0.000 0.787 20 A HN 0.484 nan 8.150 nan 0.000 0.465 21 M N -0.701 118.966 119.600 0.112 0.000 2.371 21 M HA 0.268 4.745 4.480 -0.006 0.000 0.246 21 M C 0.954 177.299 176.300 0.074 0.000 1.103 21 M CA 0.153 55.505 55.300 0.086 0.000 1.010 21 M CB -0.825 31.807 32.600 0.054 0.000 1.457 21 M HN 0.329 nan 8.290 nan 0.000 0.486 22 A N 1.519 124.366 122.820 0.046 0.000 2.531 22 A HA 0.005 4.321 4.320 -0.006 0.000 0.236 22 A C 0.560 178.265 177.584 0.201 0.000 1.062 22 A CA 0.397 52.446 52.037 0.019 0.000 0.760 22 A CB 0.067 18.993 19.000 -0.123 0.000 0.995 22 A HN 0.301 nan 8.150 nan 0.000 0.501 23 D N -0.463 120.024 120.400 0.146 0.000 2.213 23 D HA 0.064 4.700 4.640 -0.006 0.000 0.205 23 D C 1.192 177.642 176.300 0.249 0.000 0.961 23 D CA 1.879 55.985 54.000 0.176 0.000 0.853 23 D CB 0.181 41.039 40.800 0.097 0.000 0.967 23 D HN 0.776 nan 8.370 nan 0.000 0.496 24 T N -3.402 111.275 114.554 0.205 0.000 2.940 24 T HA 0.225 4.571 4.350 -0.006 0.000 0.288 24 T C 0.675 175.525 174.700 0.250 0.000 1.045 24 T CA -0.848 61.394 62.100 0.236 0.000 1.018 24 T CB 1.117 70.066 68.868 0.136 0.000 1.151 24 T HN -0.153 nan 8.240 nan 0.000 0.529 25 F N 0.647 120.674 119.950 0.129 0.000 2.113 25 F HA 0.090 4.613 4.527 -0.006 0.000 0.297 25 F C 1.879 177.661 175.800 -0.030 0.000 1.103 25 F CA 0.742 58.766 58.000 0.041 0.000 1.248 25 F CB -0.877 38.190 39.000 0.112 0.000 0.999 25 F HN 0.514 nan 8.300 nan 0.000 0.475 26 L N 0.743 121.898 121.223 -0.114 0.000 2.012 26 L HA -0.192 4.145 4.340 -0.006 0.000 0.210 26 L C 2.362 179.113 176.870 -0.200 0.000 1.073 26 L CA 1.936 56.639 54.840 -0.228 0.000 0.748 26 L CB -0.993 41.005 42.059 -0.101 0.000 0.891 26 L HN 0.104 nan 8.230 nan 0.000 0.431 27 E N -1.301 118.831 120.200 -0.114 0.000 2.204 27 E HA -0.261 4.085 4.350 -0.006 0.000 0.195 27 E C 2.056 178.537 176.600 -0.198 0.000 0.990 27 E CA 1.053 57.377 56.400 -0.128 0.000 0.821 27 E CB -0.305 29.351 29.700 -0.074 0.000 0.750 27 E HN 0.687 nan 8.360 nan 0.000 0.477 28 H N 0.288 119.133 119.070 -0.375 0.000 2.321 28 H HA -0.058 4.494 4.556 -0.006 0.000 0.300 28 H C 2.200 177.313 175.328 -0.358 0.000 1.087 28 H CA 1.305 57.056 56.048 -0.495 0.000 1.319 28 H CB 0.090 29.341 29.762 -0.852 0.000 1.379 28 H HN 0.113 nan 8.280 nan 0.000 0.501 29 M N 0.045 119.393 119.600 -0.420 0.000 2.065 29 M HA -0.228 4.248 4.480 -0.006 0.000 0.259 29 M C 2.855 178.969 176.300 -0.309 0.000 1.071 29 M CA 1.647 56.705 55.300 -0.405 0.000 1.109 29 M CB -0.494 31.841 32.600 -0.442 0.000 1.313 29 M HN 0.373 nan 8.290 nan 0.000 0.408 30 C N 0.281 119.429 119.300 -0.253 0.000 2.393 30 C HA -0.150 4.306 4.460 -0.006 0.000 0.292 30 C C 2.320 177.215 174.990 -0.159 0.000 1.347 30 C CA 0.863 59.776 59.018 -0.176 0.000 1.810 30 C CB -1.619 26.041 27.740 -0.133 0.000 1.899 30 C HN 0.463 nan 8.230 nan 0.000 0.532 31 R N -0.132 120.238 120.500 -0.217 0.000 2.362 31 R HA 0.271 4.607 4.340 -0.006 0.000 0.227 31 R C 0.109 176.320 176.300 -0.147 0.000 0.905 31 R CA -0.159 55.847 56.100 -0.157 0.000 1.067 31 R CB -0.051 30.108 30.300 -0.235 0.000 1.078 31 R HN 0.451 nan 8.270 nan 0.000 0.516 32 L N 2.704 123.799 121.223 -0.214 0.000 2.559 32 L HA 0.005 4.341 4.340 -0.006 0.000 0.274 32 L C -0.015 176.802 176.870 -0.088 0.000 1.205 32 L CA 0.502 55.239 54.840 -0.173 0.000 0.907 32 L CB 0.064 42.006 42.059 -0.196 0.000 1.153 32 L HN -0.037 nan 8.230 nan 0.000 0.490 33 D N 3.813 124.182 120.400 -0.053 0.000 2.502 33 D HA 0.217 4.854 4.640 -0.006 0.000 0.249 33 D C 0.692 176.979 176.300 -0.022 0.000 1.092 33 D CA -0.552 53.432 54.000 -0.027 0.000 0.839 33 D CB 1.759 42.557 40.800 -0.003 0.000 1.264 33 D HN 0.473 nan 8.370 nan 0.000 0.511 34 I N -0.201 120.356 120.570 -0.022 0.000 3.564 34 I HA 0.131 4.298 4.170 -0.006 0.000 0.294 34 I C 0.105 176.216 176.117 -0.009 0.000 1.289 34 I CA 0.360 61.651 61.300 -0.016 0.000 1.325 34 I CB 0.273 38.263 38.000 -0.018 0.000 1.039 34 I HN 0.018 nan 8.210 nan 0.000 0.474 35 D N 1.148 121.544 120.400 -0.008 0.000 2.369 35 D HA 0.076 4.712 4.640 -0.006 0.000 0.211 35 D C 0.650 176.950 176.300 0.001 0.000 1.077 35 D CA 0.344 54.341 54.000 -0.004 0.000 0.842 35 D CB 0.657 41.453 40.800 -0.007 0.000 0.947 35 D HN 0.229 nan 8.370 nan 0.000 0.509 36 S N 0.876 116.578 115.700 0.003 0.000 2.399 36 S HA 0.488 4.954 4.470 -0.006 0.000 0.301 36 S C 0.092 174.701 174.600 0.014 0.000 1.093 36 S CA -0.668 57.539 58.200 0.012 0.000 1.077 36 S CB 0.304 63.515 63.200 0.018 0.000 0.980 36 S HN 0.177 nan 8.310 nan 0.000 0.494 37 A N 7.532 130.362 122.820 0.017 0.000 2.477 37 A HA 0.525 4.841 4.320 -0.006 0.000 0.246 37 A C -2.046 175.552 177.584 0.024 0.000 1.078 37 A CA -0.971 51.077 52.037 0.019 0.000 0.770 37 A CB -0.182 18.830 19.000 0.021 0.000 1.011 37 A HN 0.670 nan 8.150 nan 0.000 0.494 38 P HA 0.482 nan 4.420 nan 0.000 0.297 38 P C -0.183 177.130 177.300 0.022 0.000 1.303 38 P CA -0.375 62.737 63.100 0.021 0.000 0.753 38 P CB 0.350 32.054 31.700 0.007 0.000 1.281 39 I N -4.600 115.978 120.570 0.013 0.000 3.076 39 I HA 0.421 4.588 4.170 -0.006 0.000 0.313 39 I C 1.220 177.349 176.117 0.020 0.000 1.053 39 I CA -0.733 60.576 61.300 0.015 0.000 1.048 39 I CB 0.223 38.222 38.000 -0.003 0.000 1.264 39 I HN 0.074 nan 8.210 nan 0.000 0.498 40 T N 1.495 116.079 114.554 0.050 0.000 2.746 40 T HA -0.017 4.330 4.350 -0.006 0.000 0.267 40 T C 0.960 175.717 174.700 0.095 0.000 1.039 40 T CA 1.535 63.701 62.100 0.109 0.000 1.142 40 T CB -0.242 68.737 68.868 0.185 0.000 0.866 40 T HN 0.726 nan 8.240 nan 0.000 0.444 41 A N 1.792 124.556 122.820 -0.094 0.000 2.401 41 A HA 0.504 4.820 4.320 -0.006 0.000 0.259 41 A C 0.430 177.936 177.584 -0.130 0.000 1.103 41 A CA -0.360 51.513 52.037 -0.273 0.000 0.789 41 A CB 0.271 18.653 19.000 -1.029 0.000 1.035 41 A HN 0.270 nan 8.150 nan 0.000 0.491 42 R N 1.939 122.416 120.500 -0.038 0.000 2.387 42 R HA 0.256 4.593 4.340 -0.006 0.000 0.314 42 R C -0.405 175.917 176.300 0.037 0.000 0.958 42 R CA -0.302 55.781 56.100 -0.029 0.000 0.846 42 R CB 0.774 31.029 30.300 -0.076 0.000 1.147 42 R HN 0.954 nan 8.270 nan 0.000 0.447 43 N N 0.444 119.165 118.700 0.033 0.000 2.388 43 N HA 0.002 4.738 4.740 -0.006 0.000 0.176 43 N C -0.507 175.060 175.510 0.095 0.000 1.062 43 N CA 0.221 53.319 53.050 0.080 0.000 0.895 43 N CB 0.517 39.050 38.487 0.078 0.000 1.018 43 N HN 0.447 nan 8.380 nan 0.000 0.456 44 T N 0.951 115.544 114.554 0.065 0.000 2.779 44 T HA 0.299 4.645 4.350 -0.006 0.000 0.296 44 T C 0.803 175.540 174.700 0.061 0.000 0.938 44 T CA -0.636 61.498 62.100 0.056 0.000 1.119 44 T CB 1.102 69.991 68.868 0.035 0.000 0.891 44 T HN 0.156 nan 8.240 nan 0.000 0.526 45 G N 2.469 111.304 108.800 0.059 0.000 2.527 45 G HA2 0.509 4.465 3.960 -0.006 0.000 0.248 45 G HA3 0.509 4.465 3.960 -0.006 0.000 0.248 45 G C -0.393 174.521 174.900 0.022 0.000 1.231 45 G CA -0.658 44.466 45.100 0.040 0.000 0.838 45 G HN 0.771 nan 8.290 nan 0.000 0.570 46 I N 1.016 121.586 120.570 0.001 0.000 2.362 46 I HA 0.294 4.460 4.170 -0.006 0.000 0.289 46 I C -0.341 175.775 176.117 -0.002 0.000 0.994 46 I CA -0.414 60.894 61.300 0.014 0.000 1.158 46 I CB 1.870 39.889 38.000 0.031 0.000 1.315 46 I HN 0.213 nan 8.210 nan 0.000 0.451 47 I N 6.156 126.747 120.570 0.034 0.000 2.371 47 I HA 0.267 4.434 4.170 -0.006 0.000 0.282 47 I C -0.520 175.635 176.117 0.062 0.000 1.031 47 I CA -0.314 61.022 61.300 0.059 0.000 1.180 47 I CB 0.858 38.938 38.000 0.133 0.000 1.336 47 I HN 0.526 nan 8.210 nan 0.000 0.467 48 C N 4.142 123.466 119.300 0.040 0.000 2.369 48 C HA 0.338 4.794 4.460 -0.006 0.000 0.358 48 C C 0.978 175.997 174.990 0.048 0.000 1.274 48 C CA -0.447 58.597 59.018 0.043 0.000 1.935 48 C CB 0.279 28.037 27.740 0.030 0.000 2.431 48 C HN 0.631 nan 8.230 nan 0.000 0.545 49 T N 5.283 119.874 114.554 0.062 0.000 2.794 49 T HA 0.309 4.656 4.350 -0.006 0.000 0.296 49 T C 0.190 174.925 174.700 0.058 0.000 0.949 49 T CA -0.074 62.066 62.100 0.066 0.000 1.101 49 T CB 0.171 69.090 68.868 0.085 0.000 0.905 49 T HN 0.366 nan 8.240 nan 0.000 0.516 50 I N 3.294 123.894 120.570 0.050 0.000 2.353 50 I HA 0.638 4.804 4.170 -0.006 0.000 0.293 50 I C 0.897 177.054 176.117 0.067 0.000 0.992 50 I CA 0.060 61.386 61.300 0.043 0.000 1.268 50 I CB 0.877 38.888 38.000 0.018 0.000 1.387 50 I HN 0.848 nan 8.210 nan 0.000 0.478 51 G N 6.746 115.588 108.800 0.069 0.000 2.664 51 G HA2 0.403 4.360 3.960 -0.006 0.000 0.303 51 G HA3 0.403 4.360 3.960 -0.006 0.000 0.303 51 G C -2.560 172.397 174.900 0.095 0.000 1.243 51 G CA -0.286 44.883 45.100 0.114 0.000 0.826 51 G HN 0.247 nan 8.290 nan 0.000 0.498 52 P HA -0.169 nan 4.420 nan 0.000 0.219 52 P C 1.747 179.074 177.300 0.044 0.000 1.158 52 P CA 2.854 66.003 63.100 0.083 0.000 0.895 52 P CB 0.008 31.741 31.700 0.057 0.000 0.792 53 A N -1.217 121.623 122.820 0.034 0.000 2.208 53 A HA 0.079 4.395 4.320 -0.006 0.000 0.209 53 A C 1.634 179.229 177.584 0.019 0.000 1.161 53 A CA 1.244 53.290 52.037 0.016 0.000 0.782 53 A CB -0.601 18.402 19.000 0.005 0.000 0.816 53 A HN 0.342 nan 8.150 nan 0.000 0.477 54 S N -2.142 113.575 115.700 0.028 0.000 2.893 54 S HA 0.228 4.694 4.470 -0.006 0.000 0.258 54 S C 1.207 175.818 174.600 0.020 0.000 1.034 54 S CA -0.089 58.126 58.200 0.025 0.000 1.167 54 S CB -0.136 63.083 63.200 0.032 0.000 1.137 54 S HN 0.499 nan 8.310 nan 0.000 0.650 55 R N 2.711 123.221 120.500 0.017 0.000 2.153 55 R HA 0.093 4.430 4.340 -0.006 0.000 0.218 55 R C 0.797 177.095 176.300 -0.003 0.000 1.072 55 R CA 0.964 57.062 56.100 -0.004 0.000 0.990 55 R CB -0.050 30.247 30.300 -0.006 0.000 0.889 55 R HN 0.537 nan 8.270 nan 0.000 0.452 56 S N -0.589 115.116 115.700 0.007 0.000 2.572 56 S HA 0.027 4.494 4.470 -0.006 0.000 0.279 56 S C 1.512 176.118 174.600 0.010 0.000 1.341 56 S CA -0.696 57.508 58.200 0.006 0.000 1.043 56 S CB 1.729 64.934 63.200 0.007 0.000 0.887 56 S HN -0.029 nan 8.310 nan 0.000 0.516 57 V N 3.008 122.926 119.914 0.007 0.000 2.231 57 V HA -0.243 3.874 4.120 -0.006 0.000 0.250 57 V C 2.728 178.832 176.094 0.016 0.000 1.058 57 V CA 2.648 64.954 62.300 0.010 0.000 1.022 57 V CB -1.265 30.557 31.823 -0.002 0.000 0.640 57 V HN 1.001 nan 8.190 nan 0.000 0.445 58 E N -0.453 119.753 120.200 0.009 0.000 2.097 58 E HA -0.216 4.130 4.350 -0.006 0.000 0.196 58 E C 2.254 178.873 176.600 0.031 0.000 1.000 58 E CA 2.076 58.483 56.400 0.013 0.000 0.804 58 E CB -0.378 29.325 29.700 0.006 0.000 0.740 58 E HN 0.664 nan 8.360 nan 0.000 0.454 59 T N 1.110 115.680 114.554 0.026 0.000 2.684 59 T HA -0.164 4.182 4.350 -0.006 0.000 0.267 59 T C 1.635 176.363 174.700 0.046 0.000 1.036 59 T CA 0.786 62.904 62.100 0.030 0.000 1.148 59 T CB -0.228 68.653 68.868 0.021 0.000 0.863 59 T HN -0.007 nan 8.240 nan 0.000 0.436 60 L N 1.613 122.864 121.223 0.047 0.000 1.978 60 L HA -0.140 4.196 4.340 -0.006 0.000 0.218 60 L C 2.365 179.301 176.870 0.110 0.000 1.075 60 L CA 1.819 56.697 54.840 0.064 0.000 0.767 60 L CB -1.102 40.992 42.059 0.057 0.000 0.890 60 L HN 0.317 nan 8.230 nan 0.000 0.434 61 K N -0.854 119.632 120.400 0.142 0.000 2.127 61 K HA -0.267 4.050 4.320 -0.006 0.000 0.208 61 K C 2.010 178.762 176.600 0.254 0.000 1.047 61 K CA 1.763 58.217 56.287 0.279 0.000 0.927 61 K CB -0.134 32.468 32.500 0.169 0.000 0.716 61 K HN 0.253 nan 8.250 nan 0.000 0.450 62 E N 0.786 121.067 120.200 0.135 0.000 2.051 62 E HA -0.015 4.331 4.350 -0.006 0.000 0.189 62 E C 1.923 178.557 176.600 0.056 0.000 0.979 62 E CA 0.932 57.388 56.400 0.094 0.000 0.803 62 E CB 0.040 29.778 29.700 0.063 0.000 0.761 62 E HN 0.161 nan 8.360 nan 0.000 0.451 63 M N -0.198 119.432 119.600 0.050 0.000 2.279 63 M HA -0.100 4.376 4.480 -0.006 0.000 0.264 63 M C 1.795 178.096 176.300 0.002 0.000 1.062 63 M CA 1.028 56.343 55.300 0.025 0.000 1.099 63 M CB -0.025 32.593 32.600 0.029 0.000 1.394 63 M HN 0.194 nan 8.290 nan 0.000 0.426 64 I N -0.558 120.024 120.570 0.021 0.000 2.546 64 I HA -0.260 3.906 4.170 -0.006 0.000 0.255 64 I C 2.240 178.275 176.117 -0.137 0.000 1.163 64 I CA 1.080 62.351 61.300 -0.048 0.000 1.457 64 I CB -0.195 37.805 38.000 0.000 0.000 1.092 64 I HN 0.252 nan 8.210 nan 0.000 0.434 65 K N 0.228 120.579 120.400 -0.082 0.000 2.167 65 K HA -0.036 4.281 4.320 -0.006 0.000 0.203 65 K C 2.074 178.615 176.600 -0.099 0.000 1.052 65 K CA 1.039 57.261 56.287 -0.108 0.000 0.956 65 K CB 0.195 32.691 32.500 -0.006 0.000 0.735 65 K HN 0.206 nan 8.250 nan 0.000 0.451 66 S N -0.812 114.844 115.700 -0.074 0.000 2.461 66 S HA 0.021 4.487 4.470 -0.006 0.000 0.228 66 S C 1.233 175.738 174.600 -0.158 0.000 1.005 66 S CA 0.906 59.045 58.200 -0.102 0.000 0.942 66 S CB 0.659 63.831 63.200 -0.047 0.000 0.776 66 S HN 0.537 nan 8.310 nan 0.000 0.514 67 G N 0.515 109.257 108.800 -0.096 0.000 2.834 67 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.217 67 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.217 67 G C -0.064 174.821 174.900 -0.026 0.000 0.974 67 G CA -0.514 44.561 45.100 -0.042 0.000 0.826 67 G HN 0.315 nan 8.290 nan 0.000 0.584 68 M N 1.033 120.603 119.600 -0.050 0.000 2.239 68 M HA 0.323 4.799 4.480 -0.006 0.000 0.348 68 M C 1.011 177.229 176.300 -0.137 0.000 1.239 68 M CA 0.960 56.222 55.300 -0.063 0.000 1.114 68 M CB 0.279 32.855 32.600 -0.040 0.000 1.641 68 M HN 0.264 nan 8.290 nan 0.000 0.453 69 N N 1.905 120.488 118.700 -0.193 0.000 2.325 69 N HA 0.201 4.938 4.740 -0.006 0.000 0.220 69 N C -1.275 174.039 175.510 -0.326 0.000 1.176 69 N CA -0.337 52.448 53.050 -0.441 0.000 0.861 69 N CB 1.169 39.222 38.487 -0.723 0.000 1.230 69 N HN 0.338 nan 8.380 nan 0.000 0.479 70 V N 0.967 120.794 119.914 -0.146 0.000 2.623 70 V HA 0.690 4.806 4.120 -0.006 0.000 0.304 70 V C -1.033 175.044 176.094 -0.029 0.000 1.054 70 V CA -1.252 61.014 62.300 -0.057 0.000 0.882 70 V CB 1.633 33.455 31.823 -0.003 0.000 1.002 70 V HN 0.159 nan 8.190 nan 0.000 0.424 71 A N 5.130 127.932 122.820 -0.030 0.000 2.269 71 A HA 0.718 5.034 4.320 -0.006 0.000 0.302 71 A C 0.140 177.691 177.584 -0.055 0.000 1.266 71 A CA -0.403 51.620 52.037 -0.024 0.000 0.894 71 A CB 0.273 19.266 19.000 -0.012 0.000 1.147 71 A HN 0.897 nan 8.150 nan 0.000 0.537 72 R N 2.867 123.344 120.500 -0.038 0.000 2.407 72 R HA 0.663 5.000 4.340 -0.006 0.000 0.303 72 R C -1.366 174.913 176.300 -0.035 0.000 0.981 72 R CA -0.571 55.477 56.100 -0.086 0.000 0.905 72 R CB 0.841 31.114 30.300 -0.044 0.000 1.099 72 R HN 0.560 nan 8.270 nan 0.000 0.459 73 M N 3.428 123.000 119.600 -0.048 0.000 2.114 73 M HA 0.245 4.722 4.480 -0.006 0.000 0.332 73 M C -0.759 175.551 176.300 0.016 0.000 1.014 73 M CA -0.502 54.780 55.300 -0.030 0.000 0.956 73 M CB 1.494 34.104 32.600 0.017 0.000 1.551 73 M HN 0.494 nan 8.290 nan 0.000 0.427 74 N N 2.621 121.317 118.700 -0.007 0.000 2.437 74 N HA 0.210 4.946 4.740 -0.006 0.000 0.243 74 N C -0.699 174.799 175.510 -0.020 0.000 1.041 74 N CA 0.009 53.096 53.050 0.061 0.000 0.940 74 N CB 0.265 38.812 38.487 0.101 0.000 1.133 74 N HN 0.484 nan 8.380 nan 0.000 0.506 75 F N 1.122 121.018 119.950 -0.089 0.000 2.676 75 F HA 0.134 4.658 4.527 -0.006 0.000 0.300 75 F C 1.769 177.554 175.800 -0.024 0.000 1.160 75 F CA -0.012 57.956 58.000 -0.055 0.000 1.401 75 F CB -0.050 38.889 39.000 -0.101 0.000 1.037 75 F HN 0.439 nan 8.300 nan 0.000 0.522 76 S N -1.751 113.939 115.700 -0.018 0.000 2.561 76 S HA 0.050 4.516 4.470 -0.006 0.000 0.225 76 S C 0.187 174.508 174.600 -0.465 0.000 0.977 76 S CA 0.468 58.516 58.200 -0.253 0.000 0.926 76 S CB -0.359 62.578 63.200 -0.439 0.000 0.769 76 S HN 0.476 nan 8.310 nan 0.000 0.533 77 H N -1.197 117.944 119.070 0.118 0.000 2.947 77 H HA 0.580 5.133 4.556 -0.006 0.000 0.290 77 H C 0.368 175.761 175.328 0.108 0.000 1.430 77 H CA -0.454 55.640 56.048 0.077 0.000 1.189 77 H CB 0.732 30.512 29.762 0.030 0.000 1.875 77 H HN 0.229 nan 8.280 nan 0.000 0.568 78 G N 0.330 109.209 108.800 0.131 0.000 2.856 78 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.674 78 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.674 78 G C -0.074 174.791 174.900 -0.058 0.000 1.519 78 G CA -0.189 44.834 45.100 -0.129 0.000 0.940 78 G HN 0.904 nan 8.290 nan 0.000 0.564 79 T N -2.483 111.996 114.554 -0.125 0.000 2.925 79 T HA 0.613 4.960 4.350 -0.006 0.000 0.285 79 T C 1.332 176.048 174.700 0.026 0.000 1.021 79 T CA 0.344 62.452 62.100 0.014 0.000 1.042 79 T CB 1.462 70.319 68.868 -0.018 0.000 1.037 79 T HN 0.710 nan 8.240 nan 0.000 0.481 80 H N 0.614 119.592 119.070 -0.153 0.000 2.400 80 H HA -0.167 4.386 4.556 -0.006 0.000 0.295 80 H C 1.882 177.125 175.328 -0.142 0.000 1.118 80 H CA 2.170 57.990 56.048 -0.378 0.000 1.256 80 H CB 0.288 29.735 29.762 -0.525 0.000 1.365 80 H HN 0.774 nan 8.280 nan 0.000 0.502 81 E N 0.039 120.292 120.200 0.090 0.000 2.106 81 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 81 E C 1.928 178.579 176.600 0.084 0.000 0.984 81 E CA 0.872 57.334 56.400 0.102 0.000 0.806 81 E CB -0.139 29.606 29.700 0.074 0.000 0.750 81 E HN 0.429 nan 8.360 nan 0.000 0.458 82 Y N 1.549 121.759 120.300 -0.149 0.000 2.089 82 Y HA -0.266 4.280 4.550 -0.006 0.000 0.282 82 Y C 2.321 178.108 175.900 -0.188 0.000 1.139 82 Y CA 1.866 59.822 58.100 -0.241 0.000 1.123 82 Y CB -0.467 37.721 38.460 -0.454 0.000 0.980 82 Y HN 0.113 nan 8.280 nan 0.000 0.493 83 H N -0.219 118.762 119.070 -0.147 0.000 2.289 83 H HA -0.162 4.391 4.556 -0.006 0.000 0.296 83 H C 2.382 177.722 175.328 0.020 0.000 1.091 83 H CA 1.465 57.405 56.048 -0.181 0.000 1.274 83 H CB -1.183 28.455 29.762 -0.206 0.000 1.364 83 H HN 0.471 nan 8.280 nan 0.000 0.490 84 A N 0.753 123.772 122.820 0.331 0.000 2.042 84 A HA -0.245 4.072 4.320 -0.006 0.000 0.222 84 A C 2.383 180.043 177.584 0.126 0.000 1.167 84 A CA 2.039 54.272 52.037 0.327 0.000 0.649 84 A CB -0.439 18.785 19.000 0.373 0.000 0.809 84 A HN 0.561 nan 8.150 nan 0.000 0.457 85 E N -1.162 119.058 120.200 0.033 0.000 2.086 85 E HA -0.088 4.259 4.350 -0.006 0.000 0.190 85 E C 2.045 178.603 176.600 -0.070 0.000 0.975 85 E CA 1.199 57.583 56.400 -0.027 0.000 0.813 85 E CB 0.011 29.676 29.700 -0.058 0.000 0.768 85 E HN 0.624 nan 8.360 nan 0.000 0.457 86 T N 2.029 116.486 114.554 -0.162 0.000 2.652 86 T HA -0.183 4.163 4.350 -0.006 0.000 0.267 86 T C 1.944 176.619 174.700 -0.042 0.000 1.039 86 T CA 1.460 63.470 62.100 -0.150 0.000 1.153 86 T CB -0.330 68.415 68.868 -0.204 0.000 0.863 86 T HN 0.184 nan 8.240 nan 0.000 0.428 87 I N 1.169 121.744 120.570 0.009 0.000 2.236 87 I HA -0.237 3.929 4.170 -0.006 0.000 0.249 87 I C 2.754 178.884 176.117 0.023 0.000 1.102 87 I CA 1.430 62.750 61.300 0.034 0.000 1.365 87 I CB -0.591 37.452 38.000 0.073 0.000 1.051 87 I HN 0.228 nan 8.210 nan 0.000 0.420 88 K N 1.567 121.979 120.400 0.021 0.000 2.148 88 K HA -0.163 4.154 4.320 -0.006 0.000 0.204 88 K C 1.579 178.187 176.600 0.014 0.000 1.050 88 K CA 1.641 57.939 56.287 0.018 0.000 0.942 88 K CB -0.139 32.374 32.500 0.022 0.000 0.724 88 K HN 0.499 nan 8.250 nan 0.000 0.446 89 N N -0.203 118.500 118.700 0.004 0.000 2.250 89 N HA -0.106 4.631 4.740 -0.006 0.000 0.181 89 N C 1.808 177.332 175.510 0.023 0.000 1.017 89 N CA 0.665 53.719 53.050 0.007 0.000 0.866 89 N CB 0.096 38.580 38.487 -0.006 0.000 0.985 89 N HN -0.115 nan 8.380 nan 0.000 0.429 90 V N 1.791 121.720 119.914 0.025 0.000 2.233 90 V HA -0.269 3.847 4.120 -0.006 0.000 0.247 90 V C 2.271 178.404 176.094 0.065 0.000 1.050 90 V CA 1.734 64.060 62.300 0.042 0.000 1.010 90 V CB -0.493 31.351 31.823 0.034 0.000 0.637 90 V HN 0.288 nan 8.190 nan 0.000 0.444 91 R N -0.385 120.148 120.500 0.055 0.000 2.091 91 R HA -0.167 4.170 4.340 -0.006 0.000 0.238 91 R C 2.340 178.686 176.300 0.076 0.000 1.136 91 R CA 2.010 58.152 56.100 0.070 0.000 0.959 91 R CB -0.823 29.507 30.300 0.050 0.000 0.856 91 R HN 0.565 nan 8.270 nan 0.000 0.437 92 T N 0.883 115.466 114.554 0.048 0.000 2.708 92 T HA -0.134 4.212 4.350 -0.006 0.000 0.266 92 T C 1.994 176.711 174.700 0.030 0.000 1.037 92 T CA 1.415 63.533 62.100 0.031 0.000 1.146 92 T CB -0.277 68.597 68.868 0.010 0.000 0.865 92 T HN 0.386 nan 8.240 nan 0.000 0.435 93 A N 1.631 124.480 122.820 0.048 0.000 1.858 93 A HA -0.146 4.171 4.320 -0.006 0.000 0.216 93 A C 2.585 180.276 177.584 0.178 0.000 1.190 93 A CA 2.213 54.288 52.037 0.063 0.000 0.617 93 A CB -1.450 17.613 19.000 0.105 0.000 0.827 93 A HN 0.477 nan 8.150 nan 0.000 0.443 94 T N 0.488 115.182 114.554 0.232 0.000 2.665 94 T HA -0.150 4.197 4.350 -0.006 0.000 0.268 94 T C 1.542 176.518 174.700 0.460 0.000 1.035 94 T CA 1.644 63.942 62.100 0.330 0.000 1.151 94 T CB -0.304 68.689 68.868 0.209 0.000 0.862 94 T HN 0.548 nan 8.240 nan 0.000 0.438 95 E N 1.300 121.676 120.200 0.294 0.000 2.481 95 E HA 0.024 4.370 4.350 -0.006 0.000 0.195 95 E C 2.261 178.935 176.600 0.124 0.000 1.047 95 E CA 0.363 56.922 56.400 0.264 0.000 0.867 95 E CB -0.283 29.506 29.700 0.149 0.000 0.858 95 E HN 0.584 nan 8.360 nan 0.000 0.513 96 S N -0.194 115.487 115.700 -0.033 0.000 2.595 96 S HA -0.059 4.408 4.470 -0.006 0.000 0.235 96 S C 1.144 175.544 174.600 -0.333 0.000 0.974 96 S CA 0.386 58.421 58.200 -0.274 0.000 0.942 96 S CB -0.309 62.590 63.200 -0.502 0.000 0.766 96 S HN 0.137 nan 8.310 nan 0.000 0.536 97 F N 0.253 120.295 119.950 0.154 0.000 2.706 97 F HA 0.571 5.094 4.527 -0.006 0.000 0.308 97 F C 2.173 178.119 175.800 0.242 0.000 1.095 97 F CA -0.163 57.947 58.000 0.184 0.000 1.244 97 F CB -0.268 38.848 39.000 0.193 0.000 1.063 97 F HN 0.250 nan 8.300 nan 0.000 0.582 98 A N 0.309 123.316 122.820 0.312 0.000 2.172 98 A HA -0.137 4.179 4.320 -0.006 0.000 0.216 98 A C 2.328 179.895 177.584 -0.029 0.000 1.154 98 A CA 1.516 53.508 52.037 -0.075 0.000 0.701 98 A CB -0.972 17.758 19.000 -0.450 0.000 0.789 98 A HN 0.375 nan 8.150 nan 0.000 0.465 99 S N -0.575 115.151 115.700 0.044 0.000 2.402 99 S HA -0.161 4.305 4.470 -0.006 0.000 0.233 99 S C 0.594 175.217 174.600 0.038 0.000 1.030 99 S CA 1.296 59.512 58.200 0.026 0.000 1.003 99 S CB -0.231 62.985 63.200 0.027 0.000 0.813 99 S HN 0.466 nan 8.310 nan 0.000 0.477 100 D N 1.841 122.293 120.400 0.087 0.000 2.453 100 D HA 0.395 5.032 4.640 -0.006 0.000 0.238 100 D C -2.073 174.300 176.300 0.122 0.000 1.088 100 D CA -2.464 51.590 54.000 0.091 0.000 0.854 100 D CB 2.004 42.866 40.800 0.103 0.000 1.076 100 D HN 0.020 nan 8.370 nan 0.000 0.533 101 P HA -0.060 nan 4.420 nan 0.000 0.222 101 P C 1.743 179.131 177.300 0.147 0.000 1.147 101 P CA 0.567 63.722 63.100 0.092 0.000 0.790 101 P CB 0.769 32.489 31.700 0.033 0.000 0.780 102 I N -1.033 119.602 120.570 0.108 0.000 2.133 102 I HA -0.198 3.968 4.170 -0.006 0.000 0.238 102 I C 1.748 177.927 176.117 0.103 0.000 1.074 102 I CA 1.330 62.684 61.300 0.089 0.000 1.342 102 I CB -0.501 37.525 38.000 0.044 0.000 1.053 102 I HN -0.168 nan 8.210 nan 0.000 0.404 103 L N -0.320 120.966 121.223 0.105 0.000 2.599 103 L HA -0.042 4.294 4.340 -0.006 0.000 0.230 103 L C 0.221 177.151 176.870 0.099 0.000 1.141 103 L CA 0.405 55.295 54.840 0.083 0.000 0.877 103 L CB -0.987 41.125 42.059 0.088 0.000 1.009 103 L HN 0.157 nan 8.230 nan 0.000 0.447 104 Y N 2.061 122.383 120.300 0.038 0.000 2.436 104 Y HA 0.402 4.949 4.550 -0.006 0.000 0.343 104 Y C 0.279 176.159 175.900 -0.033 0.000 1.008 104 Y CA -0.893 57.231 58.100 0.039 0.000 1.241 104 Y CB 0.113 38.611 38.460 0.065 0.000 1.153 104 Y HN 0.103 nan 8.280 nan 0.000 0.521 105 R N 7.642 127.731 120.500 -0.684 0.000 2.387 105 R HA 0.444 4.780 4.340 -0.006 0.000 0.314 105 R C -2.681 173.159 176.300 -0.767 0.000 0.958 105 R CA -2.064 53.662 56.100 -0.623 0.000 0.846 105 R CB 0.914 30.996 30.300 -0.363 0.000 1.147 105 R HN 0.468 nan 8.270 nan 0.000 0.447 106 P HA 0.158 nan 4.420 nan 0.000 0.274 106 P C -0.719 176.570 177.300 -0.019 0.000 1.237 106 P CA -0.456 62.467 63.100 -0.295 0.000 0.793 106 P CB 0.944 32.558 31.700 -0.145 0.000 0.977 107 V N 0.914 120.854 119.914 0.042 0.000 2.623 107 V HA 0.558 4.674 4.120 -0.006 0.000 0.304 107 V C 0.289 176.440 176.094 0.095 0.000 1.054 107 V CA -0.860 61.475 62.300 0.058 0.000 0.882 107 V CB 1.553 33.380 31.823 0.006 0.000 1.002 107 V HN 0.771 nan 8.190 nan 0.000 0.424 108 A N 4.368 127.258 122.820 0.118 0.000 2.259 108 A HA 0.882 5.199 4.320 -0.006 0.000 0.278 108 A C -0.499 177.101 177.584 0.028 0.000 1.107 108 A CA -0.450 51.646 52.037 0.098 0.000 0.828 108 A CB 1.075 20.157 19.000 0.137 0.000 1.111 108 A HN 0.847 nan 8.150 nan 0.000 0.498 109 V N -0.067 119.847 119.914 -0.000 0.000 2.577 109 V HA 0.642 4.759 4.120 -0.006 0.000 0.303 109 V C 0.083 176.105 176.094 -0.120 0.000 1.042 109 V CA -0.203 62.070 62.300 -0.045 0.000 0.872 109 V CB 1.254 33.064 31.823 -0.021 0.000 0.998 109 V HN 1.267 nan 8.190 nan 0.000 0.423 110 A N 4.732 127.423 122.820 -0.215 0.000 2.342 110 A HA 0.890 5.206 4.320 -0.006 0.000 0.323 110 A C -1.027 176.363 177.584 -0.322 0.000 1.125 110 A CA -0.554 51.218 52.037 -0.441 0.000 0.785 110 A CB 1.336 19.758 19.000 -0.963 0.000 1.221 110 A HN 0.915 nan 8.150 nan 0.000 0.463 111 L N 2.365 123.409 121.223 -0.299 0.000 2.277 111 L HA 0.376 4.712 4.340 -0.006 0.000 0.284 111 L C -0.805 175.981 176.870 -0.139 0.000 1.028 111 L CA -0.395 54.334 54.840 -0.184 0.000 0.835 111 L CB 0.896 42.780 42.059 -0.292 0.000 1.215 111 L HN 0.674 nan 8.230 nan 0.000 0.425 112 D N 3.734 124.144 120.400 0.017 0.000 2.456 112 D HA 0.098 4.734 4.640 -0.006 0.000 0.219 112 D C -0.282 176.108 176.300 0.149 0.000 1.126 112 D CA -0.125 53.953 54.000 0.130 0.000 0.890 112 D CB 0.935 41.850 40.800 0.192 0.000 1.025 112 D HN 0.408 nan 8.370 nan 0.000 0.511 113 T N 2.875 117.483 114.554 0.089 0.000 2.908 113 T HA -0.062 4.285 4.350 -0.006 0.000 0.301 113 T C 1.494 176.244 174.700 0.083 0.000 1.019 113 T CA 0.267 62.402 62.100 0.058 0.000 1.152 113 T CB 1.120 70.009 68.868 0.036 0.000 0.966 113 T HN 0.390 nan 8.240 nan 0.000 0.540 114 K N 3.003 123.451 120.400 0.081 0.000 2.057 114 K HA 0.060 4.377 4.320 -0.006 0.000 0.206 114 K C 1.101 177.717 176.600 0.026 0.000 1.050 114 K CA 1.036 57.350 56.287 0.044 0.000 0.935 114 K CB -0.455 32.068 32.500 0.037 0.000 0.715 114 K HN 0.940 nan 8.250 nan 0.000 0.439 115 G N 1.121 109.942 108.800 0.036 0.000 2.860 115 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.553 115 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.553 115 G C -2.639 172.252 174.900 -0.015 0.000 1.439 115 G CA -0.413 44.706 45.100 0.032 0.000 0.879 115 G HN 0.254 nan 8.290 nan 0.000 0.545 116 P HA 0.359 nan 4.420 nan 0.000 0.268 116 P C -0.109 177.048 177.300 -0.239 0.000 1.205 116 P CA 0.528 63.579 63.100 -0.083 0.000 0.771 116 P CB 0.996 32.693 31.700 -0.005 0.000 0.858 117 E N 1.114 121.190 120.200 -0.206 0.000 2.429 117 E HA 0.584 4.930 4.350 -0.006 0.000 0.276 117 E C -0.813 175.664 176.600 -0.205 0.000 0.953 117 E CA -0.835 55.421 56.400 -0.239 0.000 0.787 117 E CB 1.911 31.530 29.700 -0.134 0.000 1.307 117 E HN 0.336 nan 8.360 nan 0.000 0.458 118 I N 2.084 122.538 120.570 -0.193 0.000 2.418 118 I HA 0.462 4.628 4.170 -0.006 0.000 0.287 118 I C -0.494 175.576 176.117 -0.078 0.000 1.008 118 I CA -0.750 60.468 61.300 -0.136 0.000 1.104 118 I CB 1.082 38.995 38.000 -0.144 0.000 1.264 118 I HN 0.192 nan 8.210 nan 0.000 0.438 119 R N 3.009 123.476 120.500 -0.054 0.000 2.795 119 R HA 0.558 4.894 4.340 -0.006 0.000 0.275 119 R C -0.356 175.934 176.300 -0.017 0.000 0.981 119 R CA -0.721 55.371 56.100 -0.013 0.000 0.917 119 R CB 2.362 32.678 30.300 0.026 0.000 1.202 119 R HN 0.705 nan 8.270 nan 0.000 0.469 120 T N -1.698 112.883 114.554 0.045 0.000 2.816 120 T HA 0.510 4.856 4.350 -0.006 0.000 0.282 120 T C 0.868 175.725 174.700 0.261 0.000 0.993 120 T CA -0.493 61.673 62.100 0.111 0.000 0.994 120 T CB 1.373 70.305 68.868 0.106 0.000 1.025 120 T HN 0.562 nan 8.240 nan 0.000 0.529 121 G N 0.073 109.123 108.800 0.416 0.000 2.510 121 G HA2 0.511 4.468 3.960 -0.006 0.000 0.280 121 G HA3 0.511 4.468 3.960 -0.006 0.000 0.280 121 G C -0.781 174.249 174.900 0.216 0.000 1.386 121 G CA -0.910 44.448 45.100 0.429 0.000 1.047 121 G HN 0.614 nan 8.290 nan 0.000 0.527 122 L N 0.504 121.811 121.223 0.140 0.000 2.331 122 L HA 0.307 4.643 4.340 -0.006 0.000 0.278 122 L C 0.471 177.393 176.870 0.088 0.000 1.106 122 L CA -0.771 54.122 54.840 0.089 0.000 0.824 122 L CB 1.115 43.202 42.059 0.046 0.000 1.142 122 L HN 0.205 nan 8.230 nan 0.000 0.443 123 I N 4.640 125.258 120.570 0.079 0.000 2.396 123 I HA 0.017 4.184 4.170 -0.006 0.000 0.289 123 I C 1.092 177.243 176.117 0.057 0.000 1.056 123 I CA -0.229 61.115 61.300 0.073 0.000 1.365 123 I CB 0.262 38.303 38.000 0.069 0.000 1.407 123 I HN 0.605 nan 8.210 nan 0.000 0.509 124 K N 4.740 125.174 120.400 0.057 0.000 2.938 124 K HA -0.291 4.025 4.320 -0.006 0.000 0.250 124 K C 1.094 177.713 176.600 0.030 0.000 0.939 124 K CA 0.788 57.101 56.287 0.043 0.000 0.694 124 K CB -1.213 31.310 32.500 0.038 0.000 1.267 124 K HN 1.136 nan 8.250 nan 0.000 0.483 125 G N -1.479 107.338 108.800 0.028 0.000 2.320 125 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.242 125 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.242 125 G C 0.244 175.154 174.900 0.017 0.000 1.033 125 G CA 0.385 45.492 45.100 0.013 0.000 0.620 125 G HN 0.553 nan 8.290 nan 0.000 0.517 126 S N 0.307 116.022 115.700 0.025 0.000 2.632 126 S HA 0.581 5.047 4.470 -0.006 0.000 0.271 126 S C 1.486 176.106 174.600 0.032 0.000 1.260 126 S CA 0.805 59.020 58.200 0.024 0.000 1.010 126 S CB 1.342 64.556 63.200 0.024 0.000 0.965 126 S HN 1.290 nan 8.310 nan 0.000 0.534 127 G N 0.350 109.167 108.800 0.029 0.000 2.986 127 G HA2 0.105 4.062 3.960 -0.006 0.000 0.213 127 G HA3 0.105 4.062 3.960 -0.006 0.000 0.213 127 G C 0.551 175.471 174.900 0.034 0.000 1.156 127 G CA 0.314 45.435 45.100 0.034 0.000 0.763 127 G HN 0.752 nan 8.290 nan 0.000 0.547 128 T N -0.830 113.742 114.554 0.030 0.000 3.266 128 T HA 0.684 5.030 4.350 -0.006 0.000 0.278 128 T C 0.468 175.188 174.700 0.034 0.000 1.010 128 T CA 0.118 62.235 62.100 0.027 0.000 0.909 128 T CB 1.106 69.984 68.868 0.018 0.000 1.122 128 T HN 0.307 nan 8.240 nan 0.000 0.536 129 A N 1.311 124.158 122.820 0.044 0.000 2.322 129 A HA 0.842 5.158 4.320 -0.006 0.000 0.327 129 A C -0.445 177.183 177.584 0.073 0.000 1.134 129 A CA -0.854 51.215 52.037 0.053 0.000 0.831 129 A CB 1.380 20.409 19.000 0.048 0.000 1.288 129 A HN 0.406 nan 8.150 nan 0.000 0.472 130 E N -0.374 119.879 120.200 0.089 0.000 2.383 130 E HA 0.560 4.906 4.350 -0.006 0.000 0.275 130 E C -1.625 175.040 176.600 0.109 0.000 0.918 130 E CA -0.774 55.702 56.400 0.127 0.000 0.764 130 E CB 2.328 32.155 29.700 0.212 0.000 1.252 130 E HN 0.360 nan 8.360 nan 0.000 0.449 131 V N 0.942 120.906 119.914 0.083 0.000 2.864 131 V HA 0.370 4.486 4.120 -0.006 0.000 0.314 131 V C -0.496 175.538 176.094 -0.099 0.000 1.073 131 V CA -0.840 61.467 62.300 0.013 0.000 0.956 131 V CB 2.013 33.841 31.823 0.009 0.000 1.023 131 V HN 0.769 nan 8.190 nan 0.000 0.435 132 E N 3.009 123.088 120.200 -0.200 0.000 2.171 132 E HA 0.644 4.991 4.350 -0.006 0.000 0.271 132 E C -1.652 174.755 176.600 -0.323 0.000 0.916 132 E CA -0.609 55.491 56.400 -0.500 0.000 0.774 132 E CB 1.584 30.925 29.700 -0.597 0.000 1.128 132 E HN 0.621 nan 8.360 nan 0.000 0.403 133 L N 4.390 125.408 121.223 -0.342 0.000 2.280 133 L HA 0.500 4.836 4.340 -0.006 0.000 0.287 133 L C 0.309 177.077 176.870 -0.170 0.000 1.023 133 L CA -0.968 53.759 54.840 -0.189 0.000 0.819 133 L CB 1.043 43.029 42.059 -0.122 0.000 1.212 133 L HN 0.451 nan 8.230 nan 0.000 0.420 134 K N 2.594 122.923 120.400 -0.118 0.000 2.123 134 K HA 0.381 4.698 4.320 -0.006 0.000 0.248 134 K C -0.175 176.393 176.600 -0.054 0.000 0.969 134 K CA -0.933 55.301 56.287 -0.087 0.000 0.882 134 K CB 1.740 34.196 32.500 -0.072 0.000 1.080 134 K HN 0.416 nan 8.250 nan 0.000 0.441 135 K N 0.053 120.430 120.400 -0.039 0.000 2.527 135 K HA -0.083 4.234 4.320 -0.006 0.000 0.278 135 K C 0.599 177.188 176.600 -0.018 0.000 0.981 135 K CA 1.342 57.615 56.287 -0.023 0.000 1.009 135 K CB 0.039 32.530 32.500 -0.015 0.000 0.895 135 K HN 0.899 nan 8.250 nan 0.000 0.493 136 G N 1.189 109.982 108.800 -0.011 0.000 2.258 136 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.274 136 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.274 136 G C 0.069 174.961 174.900 -0.012 0.000 1.021 136 G CA 0.600 45.695 45.100 -0.008 0.000 0.798 136 G HN 0.807 nan 8.290 nan 0.000 0.507 137 A N -0.632 122.178 122.820 -0.017 0.000 2.303 137 A HA 0.806 5.123 4.320 -0.006 0.000 0.317 137 A C 0.537 178.111 177.584 -0.017 0.000 1.149 137 A CA 0.313 52.337 52.037 -0.022 0.000 0.822 137 A CB 0.989 19.969 19.000 -0.033 0.000 1.131 137 A HN 0.604 nan 8.150 nan 0.000 0.493 138 T N 2.254 116.796 114.554 -0.020 0.000 2.723 138 T HA 0.432 4.778 4.350 -0.006 0.000 0.297 138 T C -0.506 174.179 174.700 -0.025 0.000 0.925 138 T CA 0.405 62.494 62.100 -0.019 0.000 1.030 138 T CB -0.487 68.367 68.868 -0.023 0.000 0.905 138 T HN 0.466 nan 8.240 nan 0.000 0.502 139 L N 4.756 125.968 121.223 -0.018 0.000 2.356 139 L HA 0.588 4.924 4.340 -0.006 0.000 0.277 139 L C -0.199 176.660 176.870 -0.019 0.000 0.996 139 L CA -0.844 53.983 54.840 -0.022 0.000 0.822 139 L CB 1.251 43.302 42.059 -0.014 0.000 1.256 139 L HN 0.432 nan 8.230 nan 0.000 0.413 140 K N 6.987 127.364 120.400 -0.040 0.000 2.156 140 K HA 0.528 4.845 4.320 -0.006 0.000 0.271 140 K C -0.978 175.607 176.600 -0.024 0.000 0.995 140 K CA -0.710 55.554 56.287 -0.038 0.000 0.890 140 K CB 1.316 33.763 32.500 -0.089 0.000 1.073 140 K HN 0.693 nan 8.250 nan 0.000 0.454 141 I N 1.028 121.611 120.570 0.023 0.000 2.433 141 I HA 0.457 4.623 4.170 -0.006 0.000 0.292 141 I C -1.043 175.119 176.117 0.074 0.000 1.001 141 I CA -0.325 60.993 61.300 0.030 0.000 1.119 141 I CB 1.651 39.658 38.000 0.012 0.000 1.289 141 I HN 0.693 nan 8.210 nan 0.000 0.438 142 T N 5.437 120.038 114.554 0.079 0.000 2.901 142 T HA 0.638 4.984 4.350 -0.006 0.000 0.293 142 T C 0.399 175.223 174.700 0.207 0.000 1.084 142 T CA -0.617 61.578 62.100 0.158 0.000 1.008 142 T CB 1.708 70.663 68.868 0.145 0.000 1.170 142 T HN 0.668 nan 8.240 nan 0.000 0.509 143 L N 1.151 122.521 121.223 0.244 0.000 2.728 143 L HA 0.407 4.743 4.340 -0.006 0.000 0.238 143 L C 0.635 177.790 176.870 0.475 0.000 1.143 143 L CA -0.327 54.685 54.840 0.287 0.000 0.937 143 L CB 0.213 42.337 42.059 0.108 0.000 1.225 143 L HN 0.518 nan 8.230 nan 0.000 0.507 144 D N 1.884 122.573 120.400 0.481 0.000 2.342 144 D HA -0.033 4.603 4.640 -0.006 0.000 0.260 144 D C 0.995 177.451 176.300 0.259 0.000 1.278 144 D CA 0.028 54.248 54.000 0.368 0.000 0.910 144 D CB 0.544 41.594 40.800 0.417 0.000 1.079 144 D HN 0.381 nan 8.370 nan 0.000 0.496 145 N N 3.075 121.850 118.700 0.125 0.000 2.322 145 N HA -0.280 4.457 4.740 -0.006 0.000 0.189 145 N C 1.629 176.932 175.510 -0.345 0.000 1.012 145 N CA 0.907 53.883 53.050 -0.122 0.000 0.880 145 N CB 0.007 38.472 38.487 -0.037 0.000 0.967 145 N HN 0.369 nan 8.380 nan 0.000 0.439 146 A N 1.460 124.110 122.820 -0.283 0.000 1.865 146 A HA -0.175 4.142 4.320 -0.006 0.000 0.217 146 A C 1.546 178.791 177.584 -0.564 0.000 1.191 146 A CA 1.200 52.962 52.037 -0.458 0.000 0.623 146 A CB -1.167 17.479 19.000 -0.589 0.000 0.826 146 A HN 0.429 nan 8.150 nan 0.000 0.444 147 Y N -0.243 119.929 120.300 -0.214 0.000 2.716 147 Y HA -0.100 4.446 4.550 -0.006 0.000 0.302 147 Y C 2.199 177.899 175.900 -0.333 0.000 1.160 147 Y CA 0.800 58.799 58.100 -0.169 0.000 1.362 147 Y CB -0.815 37.652 38.460 0.011 0.000 0.988 147 Y HN 0.440 nan 8.280 nan 0.000 0.546 148 M N 0.263 119.435 119.600 -0.714 0.000 2.252 148 M HA -0.326 4.151 4.480 -0.006 0.000 0.257 148 M C 0.741 176.801 176.300 -0.400 0.000 1.077 148 M CA 2.129 56.749 55.300 -1.134 0.000 1.066 148 M CB 0.032 31.858 32.600 -1.290 0.000 1.380 148 M HN 0.309 nan 8.290 nan 0.000 0.412 149 E N -1.197 118.866 120.200 -0.228 0.000 2.601 149 E HA 0.090 4.436 4.350 -0.006 0.000 0.219 149 E C 0.040 176.628 176.600 -0.018 0.000 0.964 149 E CA -0.034 56.311 56.400 -0.091 0.000 1.050 149 E CB 0.659 30.301 29.700 -0.097 0.000 1.068 149 E HN 0.436 nan 8.360 nan 0.000 0.496 150 K N 0.767 121.173 120.400 0.009 0.000 2.814 150 K HA 0.269 4.585 4.320 -0.006 0.000 0.213 150 K C -0.663 176.042 176.600 0.175 0.000 1.113 150 K CA -0.278 56.060 56.287 0.085 0.000 1.145 150 K CB 0.305 32.848 32.500 0.072 0.000 0.948 150 K HN 0.003 nan 8.250 nan 0.000 0.464 151 C N 2.415 121.807 119.300 0.153 0.000 2.593 151 C HA 0.205 4.662 4.460 -0.006 0.000 0.409 151 C C 0.712 175.763 174.990 0.101 0.000 1.304 151 C CA -0.516 58.596 59.018 0.155 0.000 2.007 151 C CB -0.285 27.559 27.740 0.174 0.000 2.614 151 C HN 0.678 nan 8.230 nan 0.000 0.585 152 D N 1.026 121.471 120.400 0.074 0.000 3.096 152 D HA 0.205 4.842 4.640 -0.006 0.000 0.277 152 D C 0.608 176.921 176.300 0.021 0.000 1.256 152 D CA -0.499 53.528 54.000 0.045 0.000 1.044 152 D CB 0.016 40.839 40.800 0.039 0.000 1.318 152 D HN 0.496 nan 8.370 nan 0.000 0.622 153 E N -0.283 119.918 120.200 0.002 0.000 2.442 153 E HA 0.006 4.352 4.350 -0.006 0.000 0.195 153 E C 0.076 176.660 176.600 -0.026 0.000 1.030 153 E CA 0.582 56.972 56.400 -0.018 0.000 0.869 153 E CB -0.500 29.180 29.700 -0.033 0.000 0.857 153 E HN 0.494 nan 8.360 nan 0.000 0.505 154 N N 0.210 118.893 118.700 -0.029 0.000 2.348 154 N HA 0.239 4.976 4.740 -0.006 0.000 0.183 154 N C -0.150 175.316 175.510 -0.073 0.000 1.094 154 N CA 0.001 53.023 53.050 -0.047 0.000 0.885 154 N CB 0.950 39.408 38.487 -0.048 0.000 1.065 154 N HN 0.004 nan 8.380 nan 0.000 0.472 155 I N 1.006 121.530 120.570 -0.077 0.000 2.499 155 I HA 0.302 4.469 4.170 -0.006 0.000 0.288 155 I C -1.525 174.568 176.117 -0.039 0.000 1.048 155 I CA -0.512 60.708 61.300 -0.133 0.000 1.062 155 I CB 2.388 40.200 38.000 -0.312 0.000 1.238 155 I HN -0.037 nan 8.210 nan 0.000 0.426 156 L N 6.811 128.029 121.223 -0.008 0.000 2.356 156 L HA 0.477 4.813 4.340 -0.006 0.000 0.277 156 L C -1.791 175.169 176.870 0.149 0.000 0.996 156 L CA -0.581 54.305 54.840 0.077 0.000 0.822 156 L CB 1.905 43.992 42.059 0.048 0.000 1.256 156 L HN 0.739 nan 8.230 nan 0.000 0.413 157 W N 6.173 127.498 121.300 0.040 0.000 2.529 157 W HA 0.537 5.194 4.660 -0.006 0.000 0.321 157 W C -1.499 175.064 176.519 0.073 0.000 1.047 157 W CA -0.418 56.972 57.345 0.074 0.000 1.216 157 W CB 1.269 30.810 29.460 0.135 0.000 1.357 157 W HN 0.228 nan 8.180 nan 0.000 0.489 158 L N 4.707 125.307 121.223 -1.038 0.000 2.298 158 L HA 0.351 4.688 4.340 -0.006 0.000 0.268 158 L C 0.458 176.384 176.870 -1.574 0.000 1.010 158 L CA -0.360 53.916 54.840 -0.941 0.000 0.812 158 L CB 1.716 43.508 42.059 -0.445 0.000 1.331 158 L HN 0.625 nan 8.230 nan 0.000 0.450 159 D N -0.954 118.998 120.400 -0.746 0.000 2.593 159 D HA 0.016 4.652 4.640 -0.006 0.000 0.241 159 D C -0.827 175.418 176.300 -0.093 0.000 1.257 159 D CA -0.054 53.684 54.000 -0.438 0.000 0.828 159 D CB -0.195 40.508 40.800 -0.161 0.000 1.049 159 D HN 0.238 nan 8.370 nan 0.000 0.490 160 Y N 1.355 121.495 120.300 -0.266 0.000 2.749 160 Y HA 0.365 4.911 4.550 -0.006 0.000 0.343 160 Y C 0.966 176.795 175.900 -0.119 0.000 1.015 160 Y CA -1.459 56.554 58.100 -0.144 0.000 1.270 160 Y CB 0.826 39.218 38.460 -0.114 0.000 1.097 160 Y HN -0.275 nan 8.280 nan 0.000 0.571 161 K N 1.507 121.782 120.400 -0.209 0.000 2.189 161 K HA -0.215 4.101 4.320 -0.006 0.000 0.207 161 K C 0.752 177.113 176.600 -0.399 0.000 1.046 161 K CA 2.146 58.294 56.287 -0.231 0.000 0.928 161 K CB 0.079 32.522 32.500 -0.095 0.000 0.720 161 K HN 0.636 nan 8.250 nan 0.000 0.458 162 N N 0.297 118.519 118.700 -0.796 0.000 2.235 162 N HA 0.033 4.769 4.740 -0.006 0.000 0.209 162 N C 1.236 176.342 175.510 -0.674 0.000 1.122 162 N CA 0.073 52.734 53.050 -0.648 0.000 0.845 162 N CB 0.320 38.560 38.487 -0.412 0.000 1.004 162 N HN 0.167 nan 8.380 nan 0.000 0.499 163 I N 0.736 120.856 120.570 -0.750 0.000 2.290 163 I HA -0.394 3.772 4.170 -0.006 0.000 0.253 163 I C 1.676 177.686 176.117 -0.178 0.000 1.112 163 I CA 1.394 62.492 61.300 -0.336 0.000 1.377 163 I CB 0.104 38.010 38.000 -0.156 0.000 1.060 163 I HN 0.167 nan 8.210 nan 0.000 0.428 164 C N 0.487 119.672 119.300 -0.193 0.000 2.475 164 C HA -0.069 4.388 4.460 -0.006 0.000 0.279 164 C C 2.502 177.422 174.990 -0.117 0.000 1.322 164 C CA 0.541 59.473 59.018 -0.143 0.000 1.734 164 C CB -0.960 26.682 27.740 -0.162 0.000 2.005 164 C HN 0.455 nan 8.230 nan 0.000 0.495 165 K N 0.415 120.739 120.400 -0.127 0.000 2.211 165 K HA -0.063 4.253 4.320 -0.006 0.000 0.203 165 K C 1.806 178.375 176.600 -0.052 0.000 1.050 165 K CA 0.879 57.114 56.287 -0.087 0.000 0.945 165 K CB -0.151 32.296 32.500 -0.088 0.000 0.732 165 K HN 0.337 nan 8.250 nan 0.000 0.451 166 V N 0.562 120.452 119.914 -0.041 0.000 3.125 166 V HA 0.008 4.124 4.120 -0.006 0.000 0.249 166 V C 0.734 176.827 176.094 -0.002 0.000 1.113 166 V CA 0.430 62.736 62.300 0.010 0.000 1.106 166 V CB 0.811 32.692 31.823 0.096 0.000 0.768 166 V HN -0.061 nan 8.190 nan 0.000 0.468 167 V N 0.291 120.194 119.914 -0.018 0.000 2.966 167 V HA 0.491 4.608 4.120 -0.006 0.000 0.317 167 V C -0.688 175.384 176.094 -0.038 0.000 1.070 167 V CA -0.505 61.779 62.300 -0.026 0.000 1.008 167 V CB 1.987 33.797 31.823 -0.022 0.000 1.070 167 V HN 0.403 nan 8.190 nan 0.000 0.457 168 D N -0.660 119.718 120.400 -0.036 0.000 2.636 168 D HA 0.429 5.065 4.640 -0.006 0.000 0.275 168 D C -1.038 175.245 176.300 -0.028 0.000 1.130 168 D CA -0.313 53.666 54.000 -0.035 0.000 1.031 168 D CB 1.711 42.491 40.800 -0.033 0.000 1.451 168 D HN 0.273 nan 8.370 nan 0.000 0.505 169 V N 0.522 120.422 119.914 -0.023 0.000 2.493 169 V HA 0.434 4.550 4.120 -0.006 0.000 0.292 169 V C 1.561 177.648 176.094 -0.012 0.000 1.016 169 V CA 0.844 63.136 62.300 -0.013 0.000 1.097 169 V CB 0.035 31.853 31.823 -0.009 0.000 0.947 169 V HN 0.941 nan 8.190 nan 0.000 0.479 170 G N 3.263 112.059 108.800 -0.006 0.000 2.194 170 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.236 170 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.236 170 G C 0.347 175.240 174.900 -0.013 0.000 0.987 170 G CA 0.124 45.221 45.100 -0.005 0.000 0.635 170 G HN 0.872 nan 8.290 nan 0.000 0.520 171 S N -0.156 115.531 115.700 -0.023 0.000 2.633 171 S HA 0.651 5.118 4.470 -0.006 0.000 0.257 171 S C 0.316 174.895 174.600 -0.035 0.000 1.265 171 S CA 0.158 58.333 58.200 -0.042 0.000 0.980 171 S CB 1.063 64.231 63.200 -0.053 0.000 1.017 171 S HN 0.528 nan 8.310 nan 0.000 0.577 172 K N -0.327 120.030 120.400 -0.071 0.000 2.395 172 K HA 0.738 5.054 4.320 -0.006 0.000 0.247 172 K C -1.635 174.904 176.600 -0.102 0.000 0.973 172 K CA -0.685 55.567 56.287 -0.057 0.000 0.828 172 K CB 2.002 34.483 32.500 -0.031 0.000 1.272 172 K HN 0.326 nan 8.250 nan 0.000 0.439 173 V N 1.898 121.813 119.914 0.002 0.000 2.735 173 V HA 0.427 4.544 4.120 -0.006 0.000 0.310 173 V C -1.495 174.749 176.094 0.250 0.000 1.061 173 V CA -0.898 61.420 62.300 0.030 0.000 0.913 173 V CB 1.508 33.359 31.823 0.046 0.000 1.005 173 V HN 0.594 nan 8.190 nan 0.000 0.428 174 Y N 2.612 122.921 120.300 0.014 0.000 2.363 174 Y HA 0.590 5.136 4.550 -0.006 0.000 0.325 174 Y C 0.026 175.934 175.900 0.013 0.000 0.984 174 Y CA -1.231 56.879 58.100 0.017 0.000 1.248 174 Y CB 1.846 40.320 38.460 0.023 0.000 1.116 174 Y HN 0.380 nan 8.280 nan 0.000 0.470 175 V N 2.420 122.431 119.914 0.161 0.000 3.036 175 V HA 0.175 4.292 4.120 -0.006 0.000 0.308 175 V C 0.663 176.799 176.094 0.070 0.000 1.070 175 V CA -0.739 61.617 62.300 0.094 0.000 1.056 175 V CB 1.186 33.050 31.823 0.068 0.000 1.084 175 V HN 0.762 nan 8.190 nan 0.000 0.471 176 D N 1.953 122.389 120.400 0.060 0.000 2.702 176 D HA -0.199 4.437 4.640 -0.006 0.000 0.233 176 D C -0.042 176.284 176.300 0.045 0.000 1.164 176 D CA 1.196 55.227 54.000 0.051 0.000 0.638 176 D CB -1.197 39.636 40.800 0.054 0.000 1.041 176 D HN 0.884 nan 8.370 nan 0.000 0.422 177 D N -1.711 118.723 120.400 0.057 0.000 2.872 177 D HA -0.064 4.572 4.640 -0.006 0.000 0.248 177 D C 1.332 177.650 176.300 0.030 0.000 1.104 177 D CA 2.108 56.142 54.000 0.058 0.000 0.784 177 D CB -1.346 39.480 40.800 0.045 0.000 1.036 177 D HN 0.773 nan 8.370 nan 0.000 0.426 178 G N -1.206 107.600 108.800 0.009 0.000 2.347 178 G HA2 -0.455 3.501 3.960 -0.006 0.000 0.247 178 G HA3 -0.455 3.501 3.960 -0.006 0.000 0.247 178 G C 1.217 175.968 174.900 -0.248 0.000 1.037 178 G CA 0.589 45.563 45.100 -0.210 0.000 0.622 178 G HN 0.479 nan 8.290 nan 0.000 0.521 179 L N 0.581 121.745 121.223 -0.097 0.000 1.951 179 L HA 0.119 4.456 4.340 -0.006 0.000 0.222 179 L C 1.552 178.376 176.870 -0.076 0.000 1.078 179 L CA 2.028 56.833 54.840 -0.059 0.000 0.778 179 L CB -0.325 41.736 42.059 0.003 0.000 0.893 179 L HN 0.444 nan 8.230 nan 0.000 0.436 180 I N -1.237 119.305 120.570 -0.046 0.000 2.440 180 I HA 0.237 4.404 4.170 -0.006 0.000 0.294 180 I C 0.176 176.269 176.117 -0.041 0.000 0.995 180 I CA 0.365 61.647 61.300 -0.030 0.000 1.306 180 I CB 1.427 39.433 38.000 0.010 0.000 1.407 180 I HN 0.084 nan 8.210 nan 0.000 0.501 181 S N 7.055 122.743 115.700 -0.020 0.000 2.549 181 S HA 0.947 5.414 4.470 -0.006 0.000 0.280 181 S C -1.195 173.465 174.600 0.101 0.000 1.109 181 S CA -0.689 57.557 58.200 0.078 0.000 0.905 181 S CB 1.106 64.290 63.200 -0.025 0.000 1.081 181 S HN 0.455 nan 8.310 nan 0.000 0.477 182 L N 1.314 122.625 121.223 0.147 0.000 2.472 182 L HA 0.667 5.003 4.340 -0.006 0.000 0.260 182 L C -0.744 176.174 176.870 0.078 0.000 0.963 182 L CA -0.929 53.962 54.840 0.085 0.000 0.829 182 L CB 1.900 43.994 42.059 0.058 0.000 1.348 182 L HN 0.809 nan 8.230 nan 0.000 0.408 183 Q N 1.548 121.380 119.800 0.053 0.000 2.307 183 Q HA 0.588 4.924 4.340 -0.006 0.000 0.262 183 Q C -1.247 174.769 176.000 0.028 0.000 0.961 183 Q CA -0.809 55.018 55.803 0.040 0.000 0.882 183 Q CB 2.178 30.938 28.738 0.036 0.000 1.264 183 Q HN 0.637 nan 8.270 nan 0.000 0.446 184 V N 5.995 125.921 119.914 0.020 0.000 2.446 184 V HA -0.022 4.094 4.120 -0.006 0.000 0.276 184 V C 0.908 177.014 176.094 0.019 0.000 1.030 184 V CA 0.597 62.909 62.300 0.019 0.000 1.033 184 V CB 0.292 32.120 31.823 0.008 0.000 0.993 184 V HN 0.867 nan 8.190 nan 0.000 0.477 185 K N 3.979 124.395 120.400 0.026 0.000 2.373 185 K HA 0.363 4.679 4.320 -0.006 0.000 0.202 185 K C 0.233 176.854 176.600 0.034 0.000 1.025 185 K CA -0.227 56.075 56.287 0.024 0.000 1.115 185 K CB 0.861 33.373 32.500 0.020 0.000 0.858 185 K HN 0.623 nan 8.250 nan 0.000 0.525 186 Q N 0.703 120.531 119.800 0.047 0.000 2.518 186 Q HA 0.211 4.547 4.340 -0.006 0.000 0.254 186 Q C -1.970 174.074 176.000 0.073 0.000 0.962 186 Q CA -0.578 55.267 55.803 0.070 0.000 0.982 186 Q CB 2.068 30.867 28.738 0.101 0.000 1.516 186 Q HN -0.050 nan 8.270 nan 0.000 0.426 187 K N 1.829 122.245 120.400 0.026 0.000 2.367 187 K HA 0.561 4.877 4.320 -0.006 0.000 0.263 187 K C -0.455 176.053 176.600 -0.154 0.000 1.000 187 K CA -0.050 56.205 56.287 -0.053 0.000 0.891 187 K CB 1.389 33.853 32.500 -0.058 0.000 1.117 187 K HN 0.818 nan 8.250 nan 0.000 0.443 188 G N 2.734 111.286 108.800 -0.414 0.000 2.671 188 G HA2 0.381 4.338 3.960 -0.006 0.000 0.275 188 G HA3 0.381 4.338 3.960 -0.006 0.000 0.275 188 G C -2.024 172.471 174.900 -0.675 0.000 1.368 188 G CA -0.736 43.783 45.100 -0.969 0.000 1.044 188 G HN 0.307 nan 8.290 nan 0.000 0.543 189 P HA 0.181 nan 4.420 nan 0.000 0.252 189 P C -0.179 176.958 177.300 -0.272 0.000 1.211 189 P CA 0.760 63.652 63.100 -0.348 0.000 0.824 189 P CB 0.599 32.169 31.700 -0.218 0.000 1.077 190 D N -1.795 118.408 120.400 -0.328 0.000 2.567 190 D HA 0.173 4.809 4.640 -0.006 0.000 0.268 190 D C -0.063 176.257 176.300 0.034 0.000 1.448 190 D CA -0.474 53.471 54.000 -0.091 0.000 0.811 190 D CB -0.262 40.556 40.800 0.030 0.000 1.192 190 D HN 0.103 nan 8.370 nan 0.000 0.488 191 F N -0.915 119.027 119.950 -0.012 0.000 2.686 191 F HA 0.792 5.315 4.527 -0.006 0.000 0.311 191 F C -2.285 173.499 175.800 -0.026 0.000 1.128 191 F CA -1.474 56.515 58.000 -0.018 0.000 0.946 191 F CB 0.978 39.970 39.000 -0.013 0.000 1.336 191 F HN -0.232 nan 8.300 nan 0.000 0.457 192 L N 1.672 123.075 121.223 0.301 0.000 2.376 192 L HA 0.740 5.076 4.340 -0.006 0.000 0.258 192 L C -1.105 175.897 176.870 0.220 0.000 1.013 192 L CA -1.143 53.813 54.840 0.193 0.000 0.822 192 L CB 2.179 44.278 42.059 0.066 0.000 1.388 192 L HN 0.688 nan 8.230 nan 0.000 0.413 193 V N 1.078 121.090 119.914 0.163 0.000 2.350 193 V HA 0.558 4.675 4.120 -0.006 0.000 0.285 193 V C 0.078 176.203 176.094 0.052 0.000 1.014 193 V CA -0.386 61.968 62.300 0.090 0.000 0.831 193 V CB 1.842 33.709 31.823 0.075 0.000 1.000 193 V HN 0.953 nan 8.190 nan 0.000 0.433 194 T N 1.950 116.524 114.554 0.034 0.000 2.944 194 T HA 0.677 5.023 4.350 -0.006 0.000 0.284 194 T C -0.433 174.277 174.700 0.016 0.000 1.010 194 T CA -0.681 61.434 62.100 0.026 0.000 1.025 194 T CB 2.055 70.939 68.868 0.026 0.000 1.079 194 T HN 0.692 nan 8.240 nan 0.000 0.516 195 E N 1.426 121.637 120.200 0.017 0.000 2.216 195 E HA 0.466 4.812 4.350 -0.006 0.000 0.260 195 E C -1.071 175.536 176.600 0.012 0.000 0.880 195 E CA -0.943 55.464 56.400 0.010 0.000 0.765 195 E CB 1.664 31.371 29.700 0.012 0.000 1.174 195 E HN 0.541 nan 8.360 nan 0.000 0.417 196 V N 4.573 124.489 119.914 0.002 0.000 2.540 196 V HA -0.005 4.111 4.120 -0.006 0.000 0.297 196 V C 0.199 176.295 176.094 0.003 0.000 1.024 196 V CA 0.840 63.140 62.300 0.000 0.000 1.105 196 V CB 0.772 32.584 31.823 -0.017 0.000 0.938 196 V HN 0.729 nan 8.190 nan 0.000 0.482 197 E N 5.593 125.800 120.200 0.011 0.000 2.283 197 E HA 0.302 4.648 4.350 -0.006 0.000 0.258 197 E C -0.271 176.331 176.600 0.004 0.000 0.893 197 E CA -0.580 55.828 56.400 0.013 0.000 0.798 197 E CB 0.587 30.304 29.700 0.029 0.000 1.242 197 E HN 0.796 nan 8.360 nan 0.000 0.414 198 N N 2.572 121.268 118.700 -0.007 0.000 2.753 198 N HA -0.149 4.587 4.740 -0.006 0.000 0.252 198 N C -0.095 175.399 175.510 -0.027 0.000 1.071 198 N CA 0.455 53.493 53.050 -0.019 0.000 0.690 198 N CB -0.575 37.891 38.487 -0.034 0.000 0.906 198 N HN 0.645 nan 8.380 nan 0.000 0.552 199 G N -0.776 108.009 108.800 -0.026 0.000 2.508 199 G HA2 0.776 4.732 3.960 -0.006 0.000 0.278 199 G HA3 0.776 4.732 3.960 -0.006 0.000 0.278 199 G C 0.739 175.620 174.900 -0.031 0.000 1.389 199 G CA 0.278 45.356 45.100 -0.038 0.000 1.050 199 G HN 0.554 nan 8.290 nan 0.000 0.522 200 G N -2.014 106.745 108.800 -0.069 0.000 2.552 200 G HA2 0.385 4.341 3.960 -0.006 0.000 0.137 200 G HA3 0.385 4.341 3.960 -0.006 0.000 0.137 200 G C -1.621 173.113 174.900 -0.276 0.000 1.135 200 G CA -0.806 44.274 45.100 -0.034 0.000 1.047 200 G HN 0.440 nan 8.290 nan 0.000 0.501 201 F N 1.190 121.143 119.950 0.004 0.000 2.436 201 F HA 0.720 5.243 4.527 -0.006 0.000 0.340 201 F C 0.317 176.125 175.800 0.013 0.000 1.113 201 F CA -0.665 57.340 58.000 0.009 0.000 1.022 201 F CB 1.953 40.958 39.000 0.008 0.000 1.128 201 F HN 0.216 nan 8.300 nan 0.000 0.466 202 L N 3.087 124.369 121.223 0.099 0.000 2.329 202 L HA 0.791 5.127 4.340 -0.006 0.000 0.279 202 L C 0.052 176.985 176.870 0.104 0.000 1.014 202 L CA -0.135 54.753 54.840 0.081 0.000 0.814 202 L CB 1.394 43.472 42.059 0.031 0.000 1.257 202 L HN 0.775 nan 8.230 nan 0.000 0.424 203 G N 2.006 110.863 108.800 0.095 0.000 3.209 203 G HA2 0.432 4.388 3.960 -0.006 0.000 0.236 203 G HA3 0.432 4.388 3.960 -0.006 0.000 0.236 203 G C -1.186 173.763 174.900 0.081 0.000 1.329 203 G CA -0.408 44.745 45.100 0.088 0.000 1.015 203 G HN 0.515 nan 8.290 nan 0.000 0.571 204 S N 0.016 115.762 115.700 0.075 0.000 2.525 204 S HA 0.384 4.851 4.470 -0.006 0.000 0.278 204 S C -0.213 174.435 174.600 0.079 0.000 1.234 204 S CA -0.392 57.856 58.200 0.080 0.000 1.058 204 S CB 0.896 64.138 63.200 0.070 0.000 0.983 204 S HN 0.519 nan 8.310 nan 0.000 0.495 205 K N 1.271 121.728 120.400 0.096 0.000 3.689 205 K HA -0.158 4.158 4.320 -0.006 0.000 0.276 205 K C -0.797 175.845 176.600 0.069 0.000 0.932 205 K CA 0.499 56.840 56.287 0.090 0.000 0.758 205 K CB -0.856 31.696 32.500 0.087 0.000 1.500 205 K HN 0.245 nan 8.250 nan 0.000 0.448 206 K N 0.446 120.885 120.400 0.064 0.000 2.123 206 K HA 0.354 4.671 4.320 -0.006 0.000 0.259 206 K C 0.700 177.322 176.600 0.037 0.000 0.960 206 K CA -0.457 55.861 56.287 0.052 0.000 0.872 206 K CB 1.534 34.068 32.500 0.057 0.000 1.079 206 K HN 0.358 nan 8.250 nan 0.000 0.440 207 G N 0.667 109.483 108.800 0.027 0.000 2.398 207 G HA2 0.325 4.281 3.960 -0.006 0.000 0.246 207 G HA3 0.325 4.281 3.960 -0.006 0.000 0.246 207 G C -0.493 174.417 174.900 0.016 0.000 1.289 207 G CA -0.342 44.761 45.100 0.005 0.000 0.869 207 G HN 0.231 nan 8.290 nan 0.000 0.543 208 V N 2.868 122.777 119.914 -0.009 0.000 2.483 208 V HA 0.390 4.507 4.120 -0.006 0.000 0.295 208 V C -0.301 175.783 176.094 -0.016 0.000 1.035 208 V CA -0.877 61.427 62.300 0.006 0.000 0.896 208 V CB 1.803 33.620 31.823 -0.009 0.000 0.986 208 V HN 0.807 nan 8.190 nan 0.000 0.447 209 N N 3.775 122.492 118.700 0.027 0.000 2.249 209 N HA 0.667 5.403 4.740 -0.006 0.000 0.296 209 N C -1.399 174.060 175.510 -0.085 0.000 1.051 209 N CA -0.602 52.444 53.050 -0.006 0.000 0.815 209 N CB 2.020 40.547 38.487 0.068 0.000 1.487 209 N HN 0.368 nan 8.380 nan 0.000 0.475 210 L N 2.678 123.850 121.223 -0.086 0.000 2.581 210 L HA 0.429 4.765 4.340 -0.006 0.000 0.241 210 L C -2.280 174.504 176.870 -0.143 0.000 1.265 210 L CA -2.118 52.651 54.840 -0.118 0.000 0.954 210 L CB -0.014 42.029 42.059 -0.025 0.000 1.269 210 L HN 0.435 nan 8.230 nan 0.000 0.475 211 P HA 0.206 nan 4.420 nan 0.000 0.266 211 P C 1.016 178.125 177.300 -0.317 0.000 1.195 211 P CA 0.733 63.697 63.100 -0.226 0.000 0.768 211 P CB 0.962 32.469 31.700 -0.323 0.000 0.838 212 G N 0.740 109.244 108.800 -0.493 0.000 2.176 212 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.253 212 G HA3 -0.123 3.833 3.960 -0.006 0.000 0.253 212 G C 0.319 175.081 174.900 -0.229 0.000 0.979 212 G CA 0.175 44.946 45.100 -0.549 0.000 0.641 212 G HN 0.911 nan 8.290 nan 0.000 0.530 213 A N -0.291 122.449 122.820 -0.133 0.000 2.281 213 A HA 0.942 5.258 4.320 -0.006 0.000 0.329 213 A C 0.556 178.128 177.584 -0.020 0.000 1.122 213 A CA 0.541 52.545 52.037 -0.055 0.000 0.850 213 A CB 1.389 20.377 19.000 -0.020 0.000 1.207 213 A HN 1.927 nan 8.150 nan 0.000 0.495 214 A N 1.335 124.152 122.820 -0.005 0.000 2.969 214 A HA 0.528 4.844 4.320 -0.006 0.000 0.328 214 A C -0.184 177.424 177.584 0.040 0.000 1.355 214 A CA -0.365 51.672 52.037 -0.000 0.000 1.018 214 A CB -0.715 18.281 19.000 -0.006 0.000 1.159 214 A HN 0.852 nan 8.150 nan 0.000 0.505 215 V N 2.317 122.260 119.914 0.048 0.000 2.493 215 V HA -0.036 4.080 4.120 -0.006 0.000 0.292 215 V C 1.059 177.207 176.094 0.089 0.000 1.016 215 V CA 0.156 62.511 62.300 0.092 0.000 1.097 215 V CB 0.246 32.125 31.823 0.094 0.000 0.947 215 V HN 0.788 nan 8.190 nan 0.000 0.479 216 D N 2.905 123.422 120.400 0.196 0.000 2.149 216 D HA -0.096 4.540 4.640 -0.006 0.000 0.198 216 D C 1.106 177.489 176.300 0.139 0.000 0.990 216 D CA 0.673 54.786 54.000 0.188 0.000 0.839 216 D CB -0.053 40.928 40.800 0.302 0.000 0.948 216 D HN 0.480 nan 8.370 nan 0.000 0.460 217 L N 2.368 123.643 121.223 0.087 0.000 2.781 217 L HA -0.139 4.198 4.340 -0.006 0.000 0.308 217 L C -1.761 175.153 176.870 0.073 0.000 1.240 217 L CA -0.395 54.463 54.840 0.029 0.000 0.873 217 L CB -0.362 41.643 42.059 -0.090 0.000 1.144 217 L HN 0.030 nan 8.230 nan 0.000 0.505 218 P HA -0.007 nan 4.420 nan 0.000 0.269 218 P C 0.129 177.472 177.300 0.072 0.000 1.215 218 P CA -0.013 63.126 63.100 0.064 0.000 0.780 218 P CB 0.750 32.485 31.700 0.058 0.000 0.898 219 A N 2.385 125.237 122.820 0.055 0.000 1.917 219 A HA -0.053 4.263 4.320 -0.006 0.000 0.219 219 A C 1.042 178.665 177.584 0.066 0.000 1.182 219 A CA 1.635 53.702 52.037 0.050 0.000 0.633 219 A CB -0.655 18.362 19.000 0.028 0.000 0.819 219 A HN 0.442 nan 8.150 nan 0.000 0.448 220 V N -0.112 119.835 119.914 0.055 0.000 2.735 220 V HA 0.468 4.585 4.120 -0.006 0.000 0.310 220 V C 0.332 176.455 176.094 0.047 0.000 1.061 220 V CA -0.169 62.161 62.300 0.050 0.000 0.913 220 V CB 1.935 33.782 31.823 0.041 0.000 1.005 220 V HN 0.602 nan 8.190 nan 0.000 0.428 221 S N 2.819 118.545 115.700 0.043 0.000 2.645 221 S HA 0.316 4.782 4.470 -0.006 0.000 0.266 221 S C 0.901 175.528 174.600 0.045 0.000 1.258 221 S CA -0.048 58.176 58.200 0.040 0.000 0.990 221 S CB 1.202 64.421 63.200 0.032 0.000 0.967 221 S HN 0.776 nan 8.310 nan 0.000 0.556 222 E N 0.527 120.755 120.200 0.046 0.000 2.077 222 E HA -0.169 4.178 4.350 -0.006 0.000 0.193 222 E C 1.941 178.574 176.600 0.056 0.000 0.989 222 E CA 1.142 57.571 56.400 0.048 0.000 0.800 222 E CB -0.134 29.594 29.700 0.046 0.000 0.746 222 E HN 0.772 nan 8.360 nan 0.000 0.452 223 K N 0.691 121.127 120.400 0.060 0.000 2.147 223 K HA -0.186 4.130 4.320 -0.006 0.000 0.205 223 K C 1.463 178.117 176.600 0.090 0.000 1.049 223 K CA 1.666 58.002 56.287 0.081 0.000 0.936 223 K CB 0.107 32.657 32.500 0.083 0.000 0.722 223 K HN 0.010 nan 8.250 nan 0.000 0.446 224 D N 1.030 121.468 120.400 0.063 0.000 2.123 224 D HA -0.176 4.460 4.640 -0.006 0.000 0.196 224 D C 1.901 178.224 176.300 0.038 0.000 0.992 224 D CA 1.357 55.383 54.000 0.044 0.000 0.833 224 D CB -0.126 40.697 40.800 0.037 0.000 0.954 224 D HN 0.334 nan 8.370 nan 0.000 0.455 225 I N 0.749 121.350 120.570 0.052 0.000 2.142 225 I HA -0.305 3.861 4.170 -0.006 0.000 0.240 225 I C 2.195 178.360 176.117 0.081 0.000 1.078 225 I CA 1.195 62.527 61.300 0.054 0.000 1.343 225 I CB -0.565 37.467 38.000 0.053 0.000 1.046 225 I HN 0.002 nan 8.210 nan 0.000 0.405 226 Q N 0.833 120.702 119.800 0.115 0.000 2.291 226 Q HA -0.158 4.178 4.340 -0.006 0.000 0.205 226 Q C 1.435 177.599 176.000 0.273 0.000 0.970 226 Q CA 1.202 57.121 55.803 0.193 0.000 0.876 226 Q CB -0.296 28.546 28.738 0.172 0.000 0.935 226 Q HN 0.473 nan 8.270 nan 0.000 0.455 227 D N 0.897 121.381 120.400 0.140 0.000 2.103 227 D HA -0.069 4.568 4.640 -0.006 0.000 0.199 227 D C 1.912 178.129 176.300 -0.138 0.000 0.978 227 D CA 0.896 54.852 54.000 -0.073 0.000 0.829 227 D CB -0.165 40.539 40.800 -0.159 0.000 0.981 227 D HN 0.230 nan 8.370 nan 0.000 0.464 228 L N 0.783 121.960 121.223 -0.077 0.000 2.017 228 L HA -0.163 4.173 4.340 -0.006 0.000 0.208 228 L C 2.303 179.157 176.870 -0.028 0.000 1.073 228 L CA 1.221 56.016 54.840 -0.075 0.000 0.745 228 L CB -0.635 41.400 42.059 -0.039 0.000 0.894 228 L HN -0.013 nan 8.230 nan 0.000 0.432 229 K N 0.155 120.579 120.400 0.039 0.000 2.020 229 K HA -0.254 4.062 4.320 -0.006 0.000 0.212 229 K C 2.131 178.768 176.600 0.062 0.000 1.050 229 K CA 1.994 58.318 56.287 0.062 0.000 0.929 229 K CB -0.610 31.956 32.500 0.110 0.000 0.714 229 K HN 0.113 nan 8.250 nan 0.000 0.443 230 F N 1.694 121.625 119.950 -0.031 0.000 2.250 230 F HA -0.161 4.362 4.527 -0.006 0.000 0.301 230 F C 1.998 177.730 175.800 -0.113 0.000 1.077 230 F CA 1.673 59.638 58.000 -0.057 0.000 1.348 230 F CB -0.417 38.471 39.000 -0.187 0.000 1.040 230 F HN 0.029 nan 8.300 nan 0.000 0.509 231 G N -0.423 108.253 108.800 -0.207 0.000 2.396 231 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.214 231 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.214 231 G C 1.686 176.448 174.900 -0.231 0.000 1.166 231 G CA 0.831 45.765 45.100 -0.276 0.000 0.793 231 G HN 0.291 nan 8.290 nan 0.000 0.533 232 V N 0.768 120.594 119.914 -0.148 0.000 2.469 232 V HA -0.183 3.934 4.120 -0.006 0.000 0.251 232 V C 2.607 178.625 176.094 -0.126 0.000 1.064 232 V CA 2.072 64.309 62.300 -0.104 0.000 1.066 232 V CB -0.363 31.427 31.823 -0.055 0.000 0.667 232 V HN 0.448 nan 8.190 nan 0.000 0.461 233 E N -0.603 119.488 120.200 -0.181 0.000 2.076 233 E HA -0.154 4.192 4.350 -0.006 0.000 0.190 233 E C 2.212 178.665 176.600 -0.245 0.000 0.979 233 E CA 0.691 56.980 56.400 -0.185 0.000 0.807 233 E CB -0.046 29.548 29.700 -0.176 0.000 0.761 233 E HN 0.509 nan 8.360 nan 0.000 0.454 234 Q N 0.509 120.068 119.800 -0.401 0.000 2.482 234 Q HA -0.077 4.260 4.340 -0.006 0.000 0.209 234 Q C -0.181 175.706 176.000 -0.188 0.000 0.961 234 Q CA 0.535 56.126 55.803 -0.354 0.000 0.945 234 Q CB 0.081 28.498 28.738 -0.536 0.000 1.012 234 Q HN 0.205 nan 8.270 nan 0.000 0.515 235 D N -0.397 119.912 120.400 -0.151 0.000 2.775 235 D HA -0.136 4.501 4.640 -0.006 0.000 0.235 235 D C -0.544 175.712 176.300 -0.073 0.000 1.120 235 D CA 0.503 54.450 54.000 -0.089 0.000 0.708 235 D CB -1.319 39.443 40.800 -0.064 0.000 1.084 235 D HN 0.127 nan 8.370 nan 0.000 0.434 236 V N -2.147 117.710 119.914 -0.095 0.000 2.637 236 V HA 0.263 4.379 4.120 -0.006 0.000 0.296 236 V C 1.613 177.681 176.094 -0.043 0.000 1.046 236 V CA 0.106 62.361 62.300 -0.075 0.000 1.066 236 V CB 1.378 33.139 31.823 -0.103 0.000 0.968 236 V HN 0.069 nan 8.190 nan 0.000 0.483 237 D N 3.837 124.224 120.400 -0.022 0.000 2.178 237 D HA -0.005 4.632 4.640 -0.006 0.000 0.201 237 D C 0.593 176.901 176.300 0.014 0.000 0.980 237 D CA 1.940 55.947 54.000 0.011 0.000 0.842 237 D CB 0.139 40.961 40.800 0.037 0.000 0.948 237 D HN 0.799 nan 8.370 nan 0.000 0.472 238 M N -1.677 117.910 119.600 -0.022 0.000 2.949 238 M HA 0.427 4.903 4.480 -0.006 0.000 0.270 238 M C -1.524 174.748 176.300 -0.046 0.000 1.221 238 M CA -0.904 54.400 55.300 0.007 0.000 0.818 238 M CB 3.044 35.696 32.600 0.088 0.000 1.635 238 M HN -0.426 nan 8.290 nan 0.000 0.492 239 V N 1.689 121.633 119.914 0.050 0.000 2.577 239 V HA 0.580 4.696 4.120 -0.006 0.000 0.303 239 V C -1.579 174.696 176.094 0.302 0.000 1.042 239 V CA -0.403 61.932 62.300 0.058 0.000 0.872 239 V CB 2.127 33.964 31.823 0.024 0.000 0.998 239 V HN 0.644 nan 8.190 nan 0.000 0.423 240 F N 4.102 124.046 119.950 -0.010 0.000 2.335 240 F HA 0.648 5.171 4.527 -0.006 0.000 0.365 240 F C 0.701 176.503 175.800 0.004 0.000 1.122 240 F CA -1.395 56.606 58.000 0.002 0.000 1.151 240 F CB 1.089 40.097 39.000 0.015 0.000 1.282 240 F HN 0.520 nan 8.300 nan 0.000 0.513 241 A N 2.991 125.902 122.820 0.152 0.000 2.276 241 A HA 0.596 4.913 4.320 -0.006 0.000 0.300 241 A C 0.321 177.952 177.584 0.079 0.000 1.235 241 A CA -0.401 51.690 52.037 0.090 0.000 0.867 241 A CB 0.280 19.311 19.000 0.053 0.000 1.137 241 A HN 0.591 nan 8.150 nan 0.000 0.527 242 S N 1.092 116.852 115.700 0.099 0.000 2.592 242 S HA 0.367 4.833 4.470 -0.006 0.000 0.271 242 S C 0.291 175.011 174.600 0.201 0.000 1.326 242 S CA -0.130 58.150 58.200 0.133 0.000 1.024 242 S CB -0.055 63.219 63.200 0.123 0.000 0.921 242 S HN 1.256 nan 8.310 nan 0.000 0.527 243 F N 0.873 120.819 119.950 -0.007 0.000 2.978 243 F HA -0.180 4.344 4.527 -0.006 0.000 0.248 243 F C -0.253 175.536 175.800 -0.019 0.000 0.994 243 F CA -0.197 57.794 58.000 -0.016 0.000 0.849 243 F CB -1.182 37.803 39.000 -0.025 0.000 0.737 243 F HN 0.388 nan 8.300 nan 0.000 0.800 244 I N 1.909 122.433 120.570 -0.078 0.000 2.664 244 I HA -0.071 4.095 4.170 -0.006 0.000 0.284 244 I C 1.518 177.496 176.117 -0.231 0.000 1.154 244 I CA 0.670 61.888 61.300 -0.136 0.000 1.402 244 I CB 0.618 38.570 38.000 -0.080 0.000 1.395 244 I HN 0.351 nan 8.210 nan 0.000 0.545 245 R N 5.039 125.377 120.500 -0.271 0.000 2.279 245 R HA 0.146 4.482 4.340 -0.006 0.000 0.195 245 R C 0.097 176.302 176.300 -0.158 0.000 0.905 245 R CA 0.390 56.332 56.100 -0.264 0.000 1.044 245 R CB 0.527 30.623 30.300 -0.341 0.000 1.056 245 R HN 0.631 nan 8.270 nan 0.000 0.535 246 K N -2.481 117.836 120.400 -0.139 0.000 2.373 246 K HA 0.583 4.899 4.320 -0.006 0.000 0.274 246 K C 0.021 176.534 176.600 -0.145 0.000 1.024 246 K CA -0.407 55.810 56.287 -0.115 0.000 0.867 246 K CB 0.747 33.195 32.500 -0.088 0.000 1.524 246 K HN -0.164 nan 8.250 nan 0.000 0.406 247 A N 0.464 123.196 122.820 -0.146 0.000 1.930 247 A HA 0.090 4.406 4.320 -0.006 0.000 0.215 247 A C 2.255 179.637 177.584 -0.336 0.000 1.176 247 A CA 1.621 53.508 52.037 -0.250 0.000 0.632 247 A CB -1.103 17.793 19.000 -0.173 0.000 0.819 247 A HN 0.741 nan 8.150 nan 0.000 0.445 248 A N 0.616 123.366 122.820 -0.117 0.000 1.958 248 A HA -0.276 4.040 4.320 -0.006 0.000 0.221 248 A C 1.673 179.225 177.584 -0.053 0.000 1.178 248 A CA 2.173 54.206 52.037 -0.006 0.000 0.642 248 A CB -0.662 18.350 19.000 0.020 0.000 0.816 248 A HN 0.474 nan 8.150 nan 0.000 0.453 249 D N -0.400 119.941 120.400 -0.097 0.000 2.144 249 D HA -0.086 4.550 4.640 -0.006 0.000 0.199 249 D C 2.045 178.287 176.300 -0.096 0.000 0.984 249 D CA 1.457 55.412 54.000 -0.076 0.000 0.834 249 D CB -0.447 40.302 40.800 -0.086 0.000 0.955 249 D HN 0.295 nan 8.370 nan 0.000 0.465 250 V N 0.612 120.404 119.914 -0.203 0.000 2.427 250 V HA -0.227 3.889 4.120 -0.006 0.000 0.248 250 V C 1.953 177.966 176.094 -0.135 0.000 1.051 250 V CA 1.582 63.758 62.300 -0.207 0.000 1.048 250 V CB -0.859 30.796 31.823 -0.281 0.000 0.666 250 V HN 0.300 nan 8.190 nan 0.000 0.456 251 H N 0.219 119.282 119.070 -0.011 0.000 2.352 251 H HA -0.157 4.395 4.556 -0.006 0.000 0.299 251 H C 2.445 177.773 175.328 0.000 0.000 1.097 251 H CA 1.676 57.720 56.048 -0.006 0.000 1.311 251 H CB 0.030 29.786 29.762 -0.009 0.000 1.377 251 H HN 0.500 nan 8.280 nan 0.000 0.504 252 E N 0.440 120.697 120.200 0.095 0.000 2.038 252 E HA -0.171 4.176 4.350 -0.006 0.000 0.195 252 E C 2.387 179.014 176.600 0.045 0.000 1.000 252 E CA 1.744 58.179 56.400 0.059 0.000 0.803 252 E CB 0.013 29.738 29.700 0.041 0.000 0.750 252 E HN 0.321 nan 8.360 nan 0.000 0.448 253 V N 0.563 120.495 119.914 0.030 0.000 2.515 253 V HA -0.203 3.913 4.120 -0.006 0.000 0.250 253 V C 2.291 178.404 176.094 0.032 0.000 1.058 253 V CA 1.726 64.041 62.300 0.025 0.000 1.064 253 V CB -0.615 31.217 31.823 0.016 0.000 0.675 253 V HN 0.102 nan 8.190 nan 0.000 0.461 254 R N 0.573 121.101 120.500 0.048 0.000 2.091 254 R HA -0.152 4.184 4.340 -0.006 0.000 0.238 254 R C 2.415 178.744 176.300 0.049 0.000 1.136 254 R CA 1.687 57.823 56.100 0.059 0.000 0.959 254 R CB -0.297 30.066 30.300 0.105 0.000 0.856 254 R HN 0.470 nan 8.270 nan 0.000 0.437 255 K N -0.190 120.241 120.400 0.051 0.000 2.025 255 K HA -0.103 4.213 4.320 -0.006 0.000 0.207 255 K C 1.899 178.517 176.600 0.030 0.000 1.049 255 K CA 1.325 57.635 56.287 0.039 0.000 0.933 255 K CB -0.072 32.453 32.500 0.041 0.000 0.714 255 K HN 0.123 nan 8.250 nan 0.000 0.438 256 I N 1.696 122.284 120.570 0.030 0.000 2.264 256 I HA -0.269 3.897 4.170 -0.006 0.000 0.248 256 I C 2.204 178.333 176.117 0.019 0.000 1.111 256 I CA 1.394 62.709 61.300 0.025 0.000 1.382 256 I CB -1.199 36.816 38.000 0.024 0.000 1.060 256 I HN 0.204 nan 8.210 nan 0.000 0.418 257 L N 0.146 121.380 121.223 0.017 0.000 2.131 257 L HA -0.054 4.282 4.340 -0.006 0.000 0.210 257 L C 1.606 178.482 176.870 0.011 0.000 1.092 257 L CA 0.926 55.772 54.840 0.010 0.000 0.759 257 L CB -1.042 41.023 42.059 0.011 0.000 0.903 257 L HN 0.510 nan 8.230 nan 0.000 0.435 258 G N -0.150 108.660 108.800 0.017 0.000 2.645 258 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.246 258 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.246 258 G C 0.510 175.418 174.900 0.013 0.000 1.322 258 G CA 0.242 45.351 45.100 0.015 0.000 0.898 258 G HN 0.250 nan 8.290 nan 0.000 0.573 259 E N -0.105 120.101 120.200 0.011 0.000 2.216 259 E HA -0.030 4.316 4.350 -0.006 0.000 0.192 259 E C 2.473 179.077 176.600 0.008 0.000 0.988 259 E CA 0.745 57.151 56.400 0.010 0.000 0.834 259 E CB -0.092 29.613 29.700 0.009 0.000 0.772 259 E HN 0.463 nan 8.360 nan 0.000 0.479 260 K N -0.045 120.358 120.400 0.005 0.000 2.211 260 K HA -0.063 4.253 4.320 -0.006 0.000 0.203 260 K C 1.177 177.776 176.600 -0.002 0.000 1.050 260 K CA 0.978 57.265 56.287 0.001 0.000 0.945 260 K CB 0.162 32.660 32.500 -0.003 0.000 0.732 260 K HN 0.006 nan 8.250 nan 0.000 0.451 261 G N 1.175 109.975 108.800 0.001 0.000 4.757 261 G HA2 0.088 4.044 3.960 -0.006 0.000 0.303 261 G HA3 0.088 4.044 3.960 -0.006 0.000 0.303 261 G C 0.306 175.213 174.900 0.012 0.000 1.318 261 G CA -0.463 44.637 45.100 0.000 0.000 1.020 261 G HN 0.162 nan 8.290 nan 0.000 0.589 262 K N -0.561 119.849 120.400 0.016 0.000 2.432 262 K HA 0.105 4.421 4.320 -0.006 0.000 0.196 262 K C 1.450 178.069 176.600 0.032 0.000 1.038 262 K CA 0.509 56.811 56.287 0.024 0.000 0.986 262 K CB 0.201 32.715 32.500 0.023 0.000 0.782 262 K HN 0.101 nan 8.250 nan 0.000 0.485 263 N N 0.573 119.291 118.700 0.030 0.000 2.392 263 N HA 0.151 4.887 4.740 -0.006 0.000 0.177 263 N C -0.259 175.279 175.510 0.045 0.000 1.066 263 N CA 0.101 53.176 53.050 0.041 0.000 0.895 263 N CB 0.218 38.727 38.487 0.037 0.000 0.988 263 N HN 0.139 nan 8.380 nan 0.000 0.457 264 I N 2.049 122.639 120.570 0.032 0.000 2.517 264 I HA -0.047 4.119 4.170 -0.006 0.000 0.285 264 I C 0.253 176.397 176.117 0.046 0.000 1.106 264 I CA -0.055 61.263 61.300 0.030 0.000 1.402 264 I CB 0.488 38.493 38.000 0.008 0.000 1.399 264 I HN -0.122 nan 8.210 nan 0.000 0.535 265 K N 7.882 128.319 120.400 0.063 0.000 2.322 265 K HA 0.364 4.680 4.320 -0.006 0.000 0.283 265 K C -0.378 176.272 176.600 0.083 0.000 1.042 265 K CA -0.197 56.137 56.287 0.078 0.000 0.958 265 K CB 1.190 33.749 32.500 0.097 0.000 0.984 265 K HN 0.528 nan 8.250 nan 0.000 0.473 266 I N 4.705 125.316 120.570 0.068 0.000 2.297 266 I HA 0.098 4.265 4.170 -0.006 0.000 0.291 266 I C -0.435 175.713 176.117 0.051 0.000 1.033 266 I CA -0.834 60.503 61.300 0.062 0.000 1.253 266 I CB 0.641 38.661 38.000 0.034 0.000 1.396 266 I HN 0.265 nan 8.210 nan 0.000 0.476 267 I N 5.851 126.471 120.570 0.082 0.000 2.359 267 I HA 0.179 4.345 4.170 -0.006 0.000 0.284 267 I C 0.536 176.637 176.117 -0.027 0.000 1.018 267 I CA -0.274 61.028 61.300 0.003 0.000 1.173 267 I CB 1.142 39.109 38.000 -0.055 0.000 1.326 267 I HN 0.358 nan 8.210 nan 0.000 0.462 268 S N 6.201 121.876 115.700 -0.041 0.000 2.510 268 S HA 0.300 4.766 4.470 -0.006 0.000 0.279 268 S C 0.163 174.737 174.600 -0.043 0.000 1.284 268 S CA -0.394 57.785 58.200 -0.036 0.000 1.059 268 S CB 0.133 63.302 63.200 -0.051 0.000 0.901 268 S HN 0.322 nan 8.310 nan 0.000 0.491 269 K N 4.048 124.432 120.400 -0.026 0.000 2.263 269 K HA 0.322 4.638 4.320 -0.006 0.000 0.272 269 K C -0.824 175.773 176.600 -0.005 0.000 1.033 269 K CA -0.459 55.812 56.287 -0.027 0.000 0.884 269 K CB 1.119 33.620 32.500 0.001 0.000 1.107 269 K HN 0.490 nan 8.250 nan 0.000 0.460 270 I N 3.104 123.668 120.570 -0.011 0.000 2.363 270 I HA -0.023 4.143 4.170 -0.006 0.000 0.292 270 I C 1.061 177.174 176.117 -0.006 0.000 1.075 270 I CA 0.702 61.995 61.300 -0.012 0.000 1.333 270 I CB 0.360 38.355 38.000 -0.008 0.000 1.415 270 I HN 0.646 nan 8.210 nan 0.000 0.502 271 E N 4.777 124.985 120.200 0.014 0.000 2.601 271 E HA 0.152 4.499 4.350 -0.006 0.000 0.219 271 E C -0.202 176.450 176.600 0.087 0.000 0.964 271 E CA -0.118 56.332 56.400 0.083 0.000 1.050 271 E CB 0.504 30.340 29.700 0.226 0.000 1.068 271 E HN 0.867 nan 8.360 nan 0.000 0.496 272 N N -2.290 116.417 118.700 0.012 0.000 3.449 272 N HA 0.141 4.877 4.740 -0.006 0.000 0.312 272 N C 0.555 176.050 175.510 -0.025 0.000 1.557 272 N CA -0.678 52.393 53.050 0.035 0.000 0.864 272 N CB 0.726 39.290 38.487 0.127 0.000 1.799 272 N HN -0.229 nan 8.380 nan 0.000 0.554 273 H N 0.027 119.077 119.070 -0.034 0.000 2.267 273 H HA -0.114 4.439 4.556 -0.006 0.000 0.297 273 H C 1.058 176.353 175.328 -0.055 0.000 1.080 273 H CA 2.184 58.207 56.048 -0.042 0.000 1.278 273 H CB -0.022 29.716 29.762 -0.039 0.000 1.365 273 H HN 0.592 nan 8.280 nan 0.000 0.489 274 E N 0.052 120.288 120.200 0.060 0.000 2.048 274 E HA -0.183 4.163 4.350 -0.006 0.000 0.202 274 E C 2.506 179.083 176.600 -0.037 0.000 1.021 274 E CA 1.077 57.465 56.400 -0.019 0.000 0.825 274 E CB -0.413 29.233 29.700 -0.090 0.000 0.756 274 E HN 0.525 nan 8.360 nan 0.000 0.454 275 G N 0.602 109.360 108.800 -0.071 0.000 2.469 275 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.220 275 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.220 275 G C 1.672 176.594 174.900 0.037 0.000 1.136 275 G CA 1.200 46.275 45.100 -0.041 0.000 0.759 275 G HN 0.154 nan 8.290 nan 0.000 0.562 276 V N 2.505 122.414 119.914 -0.009 0.000 2.249 276 V HA -0.117 4.000 4.120 -0.006 0.000 0.239 276 V C 2.938 179.047 176.094 0.026 0.000 1.038 276 V CA 1.885 64.170 62.300 -0.025 0.000 1.005 276 V CB -0.545 31.209 31.823 -0.116 0.000 0.646 276 V HN 0.522 nan 8.190 nan 0.000 0.455 277 R N 1.567 122.074 120.500 0.011 0.000 2.261 277 R HA -0.163 4.173 4.340 -0.006 0.000 0.236 277 R C 1.122 177.441 176.300 0.032 0.000 1.141 277 R CA 1.511 57.624 56.100 0.022 0.000 1.001 277 R CB -0.482 29.831 30.300 0.022 0.000 0.866 277 R HN 0.459 nan 8.270 nan 0.000 0.468 278 R N -0.129 120.394 120.500 0.038 0.000 2.700 278 R HA 0.149 4.485 4.340 -0.006 0.000 0.399 278 R C 0.441 176.762 176.300 0.035 0.000 1.115 278 R CA -0.382 55.727 56.100 0.015 0.000 1.058 278 R CB 0.011 30.297 30.300 -0.024 0.000 1.389 278 R HN 0.085 nan 8.270 nan 0.000 0.582 279 F N 1.788 121.697 119.950 -0.067 0.000 2.171 279 F HA -0.160 4.363 4.527 -0.006 0.000 0.300 279 F C 1.572 177.334 175.800 -0.063 0.000 1.090 279 F CA 1.618 59.576 58.000 -0.071 0.000 1.293 279 F CB 0.238 39.195 39.000 -0.073 0.000 1.013 279 F HN 0.045 nan 8.300 nan 0.000 0.486 280 D N 0.655 120.970 120.400 -0.142 0.000 2.104 280 D HA -0.267 4.369 4.640 -0.006 0.000 0.194 280 D C 2.115 178.251 176.300 -0.273 0.000 0.994 280 D CA 1.922 55.772 54.000 -0.249 0.000 0.830 280 D CB -0.512 40.237 40.800 -0.085 0.000 0.959 280 D HN 0.684 nan 8.370 nan 0.000 0.452 281 E N 0.711 120.804 120.200 -0.179 0.000 2.204 281 E HA -0.138 4.209 4.350 -0.006 0.000 0.194 281 E C 2.178 178.662 176.600 -0.194 0.000 0.989 281 E CA 0.688 56.999 56.400 -0.148 0.000 0.824 281 E CB -0.286 29.360 29.700 -0.090 0.000 0.756 281 E HN 0.306 nan 8.360 nan 0.000 0.477 282 I N 0.846 121.260 120.570 -0.260 0.000 2.333 282 I HA -0.165 4.001 4.170 -0.006 0.000 0.246 282 I C 2.580 178.504 176.117 -0.320 0.000 1.106 282 I CA 0.460 61.603 61.300 -0.263 0.000 1.411 282 I CB -0.175 37.702 38.000 -0.205 0.000 1.082 282 I HN 0.214 nan 8.210 nan 0.000 0.420 283 L N 0.894 121.795 121.223 -0.535 0.000 2.046 283 L HA -0.242 4.094 4.340 -0.006 0.000 0.208 283 L C 2.514 179.231 176.870 -0.255 0.000 1.077 283 L CA 1.882 56.421 54.840 -0.501 0.000 0.747 283 L CB -0.358 41.230 42.059 -0.784 0.000 0.896 283 L HN 0.360 nan 8.230 nan 0.000 0.432 284 E N -0.434 119.633 120.200 -0.222 0.000 2.110 284 E HA -0.219 4.128 4.350 -0.006 0.000 0.193 284 E C 1.866 178.426 176.600 -0.067 0.000 0.988 284 E CA 1.228 57.558 56.400 -0.117 0.000 0.804 284 E CB 0.078 29.721 29.700 -0.095 0.000 0.745 284 E HN 0.572 nan 8.360 nan 0.000 0.458 285 A N 0.036 122.799 122.820 -0.095 0.000 2.147 285 A HA 0.154 4.470 4.320 -0.006 0.000 0.211 285 A C 1.145 178.684 177.584 -0.075 0.000 1.160 285 A CA -0.033 51.963 52.037 -0.068 0.000 0.781 285 A CB 0.381 19.261 19.000 -0.200 0.000 0.842 285 A HN 0.099 nan 8.150 nan 0.000 0.475 286 S N 0.128 115.770 115.700 -0.097 0.000 2.693 286 S HA 0.320 4.787 4.470 -0.006 0.000 0.276 286 S C -0.034 174.548 174.600 -0.030 0.000 1.192 286 S CA -0.448 57.711 58.200 -0.068 0.000 0.994 286 S CB 0.841 63.988 63.200 -0.088 0.000 1.012 286 S HN 0.373 nan 8.310 nan 0.000 0.550 287 D N 0.091 120.487 120.400 -0.007 0.000 2.407 287 D HA 0.321 4.957 4.640 -0.006 0.000 0.208 287 D C 0.648 176.948 176.300 0.001 0.000 1.083 287 D CA 0.398 54.411 54.000 0.022 0.000 0.844 287 D CB 0.759 41.588 40.800 0.049 0.000 0.967 287 D HN 0.629 nan 8.370 nan 0.000 0.506 288 G N -0.000 108.781 108.800 -0.031 0.000 2.356 288 G HA2 0.446 4.403 3.960 -0.006 0.000 0.294 288 G HA3 0.446 4.403 3.960 -0.006 0.000 0.294 288 G C -1.796 173.067 174.900 -0.062 0.000 1.423 288 G CA -0.614 44.446 45.100 -0.067 0.000 0.806 288 G HN -0.067 nan 8.290 nan 0.000 0.527 289 I N 0.357 120.884 120.570 -0.070 0.000 2.865 289 I HA 0.549 4.715 4.170 -0.006 0.000 0.302 289 I C -0.647 175.402 176.117 -0.114 0.000 1.140 289 I CA -0.744 60.532 61.300 -0.040 0.000 1.021 289 I CB 2.360 40.420 38.000 0.100 0.000 1.233 289 I HN 0.544 nan 8.210 nan 0.000 0.427 290 M N 4.695 124.219 119.600 -0.127 0.000 2.321 290 M HA 0.431 4.908 4.480 -0.006 0.000 0.315 290 M C -1.492 174.741 176.300 -0.113 0.000 1.052 290 M CA -0.750 54.441 55.300 -0.183 0.000 0.936 290 M CB 2.001 34.416 32.600 -0.308 0.000 1.639 290 M HN 0.241 nan 8.290 nan 0.000 0.433 291 V N 4.703 124.552 119.914 -0.107 0.000 2.299 291 V HA 0.307 4.423 4.120 -0.006 0.000 0.255 291 V C 0.459 176.515 176.094 -0.062 0.000 1.100 291 V CA -0.441 61.807 62.300 -0.087 0.000 0.938 291 V CB 0.414 32.184 31.823 -0.089 0.000 1.139 291 V HN 0.881 nan 8.190 nan 0.000 0.490 292 A N 5.185 127.978 122.820 -0.046 0.000 2.990 292 A HA 0.325 4.642 4.320 -0.006 0.000 0.282 292 A C 1.530 179.111 177.584 -0.005 0.000 1.688 292 A CA -0.333 51.693 52.037 -0.017 0.000 1.391 292 A CB -0.377 18.627 19.000 0.006 0.000 1.112 292 A HN 0.854 nan 8.150 nan 0.000 0.588 293 R N 1.367 121.863 120.500 -0.007 0.000 2.117 293 R HA -0.186 4.151 4.340 -0.006 0.000 0.243 293 R C 2.305 178.616 176.300 0.018 0.000 1.143 293 R CA 1.964 58.065 56.100 0.002 0.000 0.968 293 R CB -0.300 30.004 30.300 0.007 0.000 0.863 293 R HN 0.714 nan 8.270 nan 0.000 0.444 294 G N 1.110 109.926 108.800 0.026 0.000 2.701 294 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.215 294 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.215 294 G C 0.887 175.814 174.900 0.044 0.000 1.297 294 G CA 1.213 46.335 45.100 0.037 0.000 0.807 294 G HN 0.216 nan 8.290 nan 0.000 0.608 295 D N 0.065 120.495 120.400 0.049 0.000 2.221 295 D HA -0.089 4.548 4.640 -0.006 0.000 0.204 295 D C 2.386 178.728 176.300 0.069 0.000 0.982 295 D CA 0.440 54.478 54.000 0.064 0.000 0.857 295 D CB -0.183 40.660 40.800 0.071 0.000 0.934 295 D HN 0.146 nan 8.370 nan 0.000 0.475 296 L N 1.115 122.365 121.223 0.045 0.000 2.046 296 L HA -0.013 4.323 4.340 -0.006 0.000 0.208 296 L C 2.264 179.152 176.870 0.030 0.000 1.077 296 L CA 1.846 56.700 54.840 0.023 0.000 0.747 296 L CB -1.186 40.864 42.059 -0.016 0.000 0.896 296 L HN 0.036 nan 8.230 nan 0.000 0.432 297 G N -0.455 108.368 108.800 0.038 0.000 2.479 297 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.220 297 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.220 297 G C 1.552 176.501 174.900 0.082 0.000 1.115 297 G CA 1.067 46.196 45.100 0.049 0.000 0.757 297 G HN 0.488 nan 8.290 nan 0.000 0.560 298 I N -0.237 120.394 120.570 0.102 0.000 2.339 298 I HA 0.010 4.176 4.170 -0.006 0.000 0.245 298 I C 2.513 178.777 176.117 0.245 0.000 1.096 298 I CA 1.007 62.402 61.300 0.159 0.000 1.408 298 I CB -0.342 37.743 38.000 0.141 0.000 1.092 298 I HN 0.172 nan 8.210 nan 0.000 0.423 299 E N 1.239 121.545 120.200 0.177 0.000 2.106 299 E HA -0.068 4.278 4.350 -0.006 0.000 0.192 299 E C 0.775 177.501 176.600 0.210 0.000 0.984 299 E CA 0.742 57.251 56.400 0.181 0.000 0.806 299 E CB 0.164 29.965 29.700 0.169 0.000 0.750 299 E HN 0.552 nan 8.360 nan 0.000 0.458 300 I N -2.752 117.877 120.570 0.098 0.000 2.797 300 I HA 0.507 4.673 4.170 -0.006 0.000 0.307 300 I C -2.580 173.589 176.117 0.087 0.000 1.033 300 I CA -3.116 58.209 61.300 0.041 0.000 1.071 300 I CB 1.920 39.795 38.000 -0.209 0.000 1.255 300 I HN -0.292 nan 8.210 nan 0.000 0.445 301 P HA 0.106 nan 4.420 nan 0.000 0.267 301 P C 0.386 177.723 177.300 0.062 0.000 1.205 301 P CA -0.034 63.119 63.100 0.089 0.000 0.765 301 P CB 1.207 32.959 31.700 0.087 0.000 0.828 302 A N 4.197 127.058 122.820 0.068 0.000 1.986 302 A HA -0.252 4.064 4.320 -0.006 0.000 0.220 302 A C 1.666 179.309 177.584 0.098 0.000 1.171 302 A CA 1.846 53.923 52.037 0.068 0.000 0.640 302 A CB -0.993 18.040 19.000 0.056 0.000 0.811 302 A HN 0.639 nan 8.150 nan 0.000 0.451 303 E N 0.025 120.289 120.200 0.107 0.000 2.347 303 E HA -0.090 4.257 4.350 -0.006 0.000 0.196 303 E C 1.428 178.172 176.600 0.240 0.000 1.008 303 E CA 1.168 57.671 56.400 0.171 0.000 0.852 303 E CB -0.100 29.678 29.700 0.130 0.000 0.783 303 E HN 0.619 nan 8.360 nan 0.000 0.505 304 K N 0.395 120.849 120.400 0.090 0.000 2.374 304 K HA 0.141 4.457 4.320 -0.006 0.000 0.196 304 K C 1.420 177.950 176.600 -0.117 0.000 1.023 304 K CA -0.038 56.214 56.287 -0.059 0.000 1.103 304 K CB 0.674 33.129 32.500 -0.075 0.000 0.848 304 K HN -0.039 nan 8.250 nan 0.000 0.528 305 V N 1.649 121.568 119.914 0.009 0.000 2.358 305 V HA -0.259 3.857 4.120 -0.006 0.000 0.246 305 V C 2.036 178.121 176.094 -0.015 0.000 1.047 305 V CA 1.870 64.167 62.300 -0.005 0.000 1.035 305 V CB -0.562 31.288 31.823 0.045 0.000 0.658 305 V HN 0.383 nan 8.190 nan 0.000 0.452 306 F N 0.135 120.060 119.950 -0.042 0.000 2.250 306 F HA -0.132 4.391 4.527 -0.006 0.000 0.301 306 F C 1.855 177.622 175.800 -0.056 0.000 1.077 306 F CA 1.366 59.341 58.000 -0.043 0.000 1.348 306 F CB -1.083 37.901 39.000 -0.027 0.000 1.040 306 F HN 0.078 nan 8.300 nan 0.000 0.509 307 L N 1.000 121.737 121.223 -0.811 0.000 1.973 307 L HA -0.120 4.216 4.340 -0.006 0.000 0.208 307 L C 3.061 179.728 176.870 -0.339 0.000 1.073 307 L CA 1.374 55.834 54.840 -0.633 0.000 0.746 307 L CB -1.547 40.173 42.059 -0.564 0.000 0.891 307 L HN 0.314 nan 8.230 nan 0.000 0.433 308 A N -0.143 122.506 122.820 -0.285 0.000 1.917 308 A HA -0.328 3.988 4.320 -0.006 0.000 0.219 308 A C 2.289 179.733 177.584 -0.233 0.000 1.182 308 A CA 2.324 54.213 52.037 -0.247 0.000 0.633 308 A CB -0.780 18.094 19.000 -0.210 0.000 0.819 308 A HN 0.594 nan 8.150 nan 0.000 0.448 309 Q N -0.489 119.211 119.800 -0.167 0.000 2.079 309 Q HA -0.206 4.130 4.340 -0.006 0.000 0.200 309 Q C 1.826 177.750 176.000 -0.127 0.000 0.974 309 Q CA 1.686 57.413 55.803 -0.126 0.000 0.840 309 Q CB -0.112 28.596 28.738 -0.050 0.000 0.898 309 Q HN 0.591 nan 8.270 nan 0.000 0.430 310 K N 0.500 120.835 120.400 -0.109 0.000 2.025 310 K HA -0.132 4.184 4.320 -0.006 0.000 0.207 310 K C 2.159 178.676 176.600 -0.137 0.000 1.049 310 K CA 1.201 57.434 56.287 -0.089 0.000 0.933 310 K CB -0.561 31.910 32.500 -0.048 0.000 0.714 310 K HN 0.387 nan 8.250 nan 0.000 0.438 311 M N 1.312 120.800 119.600 -0.187 0.000 2.117 311 M HA -0.140 4.337 4.480 -0.006 0.000 0.262 311 M C 2.099 178.218 176.300 -0.303 0.000 1.065 311 M CA 1.536 56.710 55.300 -0.210 0.000 1.114 311 M CB -0.346 32.114 32.600 -0.233 0.000 1.361 311 M HN 0.023 nan 8.290 nan 0.000 0.408 312 I N 0.553 120.864 120.570 -0.432 0.000 2.226 312 I HA -0.331 3.835 4.170 -0.006 0.000 0.245 312 I C 2.357 178.291 176.117 -0.304 0.000 1.100 312 I CA 1.235 62.142 61.300 -0.656 0.000 1.374 312 I CB -0.287 37.339 38.000 -0.623 0.000 1.057 312 I HN 0.291 nan 8.210 nan 0.000 0.413 313 I N 0.035 120.494 120.570 -0.183 0.000 2.202 313 I HA -0.212 3.954 4.170 -0.006 0.000 0.242 313 I C 2.665 178.750 176.117 -0.054 0.000 1.091 313 I CA 1.529 62.775 61.300 -0.091 0.000 1.368 313 I CB -1.126 36.832 38.000 -0.071 0.000 1.058 313 I HN 0.293 nan 8.210 nan 0.000 0.410 314 G N 0.742 109.503 108.800 -0.064 0.000 2.514 314 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.217 314 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.217 314 G C 1.755 176.653 174.900 -0.003 0.000 1.198 314 G CA 0.844 45.920 45.100 -0.039 0.000 0.780 314 G HN 0.242 nan 8.290 nan 0.000 0.565 315 R N -0.718 119.796 120.500 0.022 0.000 2.134 315 R HA -0.163 4.173 4.340 -0.006 0.000 0.248 315 R C 2.771 179.163 176.300 0.153 0.000 1.143 315 R CA 1.883 58.066 56.100 0.138 0.000 0.957 315 R CB -0.817 29.670 30.300 0.313 0.000 0.867 315 R HN 0.452 nan 8.270 nan 0.000 0.441 316 C N -0.291 119.103 119.300 0.157 0.000 2.453 316 C HA -0.060 4.396 4.460 -0.006 0.000 0.277 316 C C 2.281 177.291 174.990 0.033 0.000 1.262 316 C CA 0.629 59.714 59.018 0.112 0.000 1.718 316 C CB -1.228 26.568 27.740 0.093 0.000 2.031 316 C HN 0.596 nan 8.230 nan 0.000 0.480 317 N N 0.087 118.791 118.700 0.007 0.000 2.061 317 N HA -0.205 4.532 4.740 -0.006 0.000 0.193 317 N C 2.122 177.605 175.510 -0.045 0.000 1.030 317 N CA 1.076 54.112 53.050 -0.022 0.000 0.856 317 N CB -0.288 38.182 38.487 -0.028 0.000 1.023 317 N HN 0.467 nan 8.380 nan 0.000 0.424 318 R N 0.882 121.367 120.500 -0.026 0.000 2.127 318 R HA -0.078 4.259 4.340 -0.006 0.000 0.238 318 R C 1.461 177.749 176.300 -0.020 0.000 1.134 318 R CA 1.365 57.448 56.100 -0.028 0.000 0.975 318 R CB -0.075 30.226 30.300 0.002 0.000 0.865 318 R HN 0.178 nan 8.270 nan 0.000 0.447 319 A N -0.721 122.098 122.820 -0.002 0.000 2.308 319 A HA 0.245 4.562 4.320 -0.006 0.000 0.217 319 A C 1.118 178.699 177.584 -0.005 0.000 1.216 319 A CA 0.633 52.672 52.037 0.005 0.000 0.864 319 A CB 0.199 19.204 19.000 0.008 0.000 0.902 319 A HN 0.477 nan 8.150 nan 0.000 0.499 320 G N -0.090 108.695 108.800 -0.025 0.000 2.198 320 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.260 320 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.260 320 G C 0.001 174.944 174.900 0.072 0.000 1.025 320 G CA 0.700 45.796 45.100 -0.005 0.000 0.769 320 G HN 0.554 nan 8.290 nan 0.000 0.507 321 K N 1.151 121.577 120.400 0.043 0.000 2.339 321 K HA 0.429 4.746 4.320 -0.006 0.000 0.264 321 K C -2.333 174.241 176.600 -0.043 0.000 0.986 321 K CA -2.138 54.166 56.287 0.029 0.000 0.866 321 K CB 2.224 34.728 32.500 0.007 0.000 1.103 321 K HN 0.021 nan 8.250 nan 0.000 0.441 322 P HA -0.103 nan 4.420 nan 0.000 0.264 322 P C -0.695 176.505 177.300 -0.167 0.000 1.183 322 P CA -0.139 62.783 63.100 -0.296 0.000 0.763 322 P CB 0.710 32.036 31.700 -0.624 0.000 0.807 323 V N 5.069 124.906 119.914 -0.128 0.000 2.656 323 V HA 0.533 4.650 4.120 -0.006 0.000 0.307 323 V C -0.621 175.409 176.094 -0.107 0.000 1.051 323 V CA -1.043 61.201 62.300 -0.093 0.000 0.893 323 V CB 1.556 33.348 31.823 -0.052 0.000 0.999 323 V HN 0.323 nan 8.190 nan 0.000 0.426 324 I N 6.119 126.614 120.570 -0.126 0.000 2.433 324 I HA 0.446 4.612 4.170 -0.006 0.000 0.292 324 I C -0.456 175.600 176.117 -0.101 0.000 1.001 324 I CA -0.447 60.780 61.300 -0.122 0.000 1.119 324 I CB 1.725 39.604 38.000 -0.201 0.000 1.289 324 I HN 0.648 nan 8.210 nan 0.000 0.438 325 C N 6.560 125.822 119.300 -0.063 0.000 2.303 325 C HA 0.888 5.345 4.460 -0.006 0.000 0.326 325 C C 0.361 175.334 174.990 -0.028 0.000 1.285 325 C CA -0.043 58.948 59.018 -0.045 0.000 1.675 325 C CB -0.277 27.447 27.740 -0.027 0.000 2.289 325 C HN 0.881 nan 8.230 nan 0.000 0.512 326 A N 4.358 127.162 122.820 -0.026 0.000 2.485 326 A HA 0.917 5.233 4.320 -0.006 0.000 0.292 326 A C -0.017 177.574 177.584 0.012 0.000 1.147 326 A CA -0.170 51.865 52.037 -0.004 0.000 0.750 326 A CB 0.969 19.959 19.000 -0.016 0.000 1.331 326 A HN 1.397 nan 8.150 nan 0.000 0.419 327 T N 0.717 115.289 114.554 0.029 0.000 0.549 327 T HA -0.118 4.229 4.350 -0.006 0.000 0.773 327 T C 0.124 174.843 174.700 0.031 0.000 0.992 327 T CA 1.283 63.404 62.100 0.035 0.000 4.072 327 T CB -0.899 67.989 68.868 0.032 0.000 2.300 327 T HN 1.485 nan 8.240 nan 0.000 0.397 328 Q N 0.557 120.378 119.800 0.035 0.000 2.494 328 Q HA -0.268 4.069 4.340 -0.006 0.000 0.266 328 Q C 1.466 177.481 176.000 0.026 0.000 1.053 328 Q CA 1.467 57.288 55.803 0.031 0.000 1.029 328 Q CB -1.021 27.733 28.738 0.028 0.000 1.423 328 Q HN 0.795 nan 8.270 nan 0.000 0.516 329 M N -0.944 118.673 119.600 0.028 0.000 2.099 329 M HA -0.120 4.356 4.480 -0.006 0.000 0.262 329 M C 0.795 177.108 176.300 0.022 0.000 1.067 329 M CA 1.323 56.637 55.300 0.023 0.000 1.124 329 M CB 0.137 32.751 32.600 0.025 0.000 1.353 329 M HN 0.163 nan 8.290 nan 0.000 0.410 330 L N -0.259 120.980 121.223 0.027 0.000 3.218 330 L HA 0.192 4.528 4.340 -0.006 0.000 0.279 330 L C 1.370 178.257 176.870 0.028 0.000 1.287 330 L CA 0.280 55.134 54.840 0.024 0.000 1.024 330 L CB -0.336 41.741 42.059 0.030 0.000 1.409 330 L HN 0.166 nan 8.230 nan 0.000 0.580 331 E N 0.113 120.330 120.200 0.028 0.000 2.095 331 E HA -0.356 3.991 4.350 -0.006 0.000 0.212 331 E C 2.020 178.639 176.600 0.031 0.000 1.044 331 E CA 2.186 58.606 56.400 0.032 0.000 0.857 331 E CB 0.070 29.788 29.700 0.030 0.000 0.764 331 E HN 0.566 nan 8.360 nan 0.000 0.462 332 S N 0.534 116.246 115.700 0.019 0.000 2.428 332 S HA -0.231 4.235 4.470 -0.006 0.000 0.240 332 S C 1.837 176.448 174.600 0.018 0.000 1.036 332 S CA 1.550 59.758 58.200 0.014 0.000 1.009 332 S CB -0.277 62.923 63.200 -0.001 0.000 0.803 332 S HN 0.233 nan 8.310 nan 0.000 0.486 333 M N 0.317 119.929 119.600 0.021 0.000 2.682 333 M HA 0.322 4.798 4.480 -0.006 0.000 0.235 333 M C 1.180 177.546 176.300 0.110 0.000 1.114 333 M CA 0.478 55.796 55.300 0.030 0.000 1.053 333 M CB -0.164 32.449 32.600 0.023 0.000 1.599 333 M HN 0.404 nan 8.290 nan 0.000 0.520 334 I N -0.833 119.798 120.570 0.102 0.000 2.716 334 I HA -0.173 3.993 4.170 -0.006 0.000 0.259 334 I C 1.956 178.175 176.117 0.169 0.000 1.172 334 I CA 0.941 62.314 61.300 0.122 0.000 1.478 334 I CB -0.113 37.934 38.000 0.078 0.000 1.104 334 I HN 0.206 nan 8.210 nan 0.000 0.439 335 K N 0.503 120.997 120.400 0.157 0.000 2.425 335 K HA 0.223 4.539 4.320 -0.006 0.000 0.201 335 K C 0.072 176.800 176.600 0.214 0.000 1.128 335 K CA 0.228 56.622 56.287 0.177 0.000 1.000 335 K CB 0.982 33.539 32.500 0.095 0.000 0.961 335 K HN 0.217 nan 8.250 nan 0.000 0.555 336 K N 0.608 121.046 120.400 0.063 0.000 2.340 336 K HA 0.274 4.590 4.320 -0.006 0.000 0.244 336 K C -2.330 173.936 176.600 -0.555 0.000 0.973 336 K CA -1.897 54.290 56.287 -0.167 0.000 0.828 336 K CB 1.781 34.219 32.500 -0.103 0.000 1.226 336 K HN -0.312 nan 8.250 nan 0.000 0.437 337 P HA 0.015 nan 4.420 nan 0.000 0.245 337 P C -0.582 176.510 177.300 -0.347 0.000 1.206 337 P CA 0.509 63.104 63.100 -0.841 0.000 0.781 337 P CB 0.512 31.859 31.700 -0.588 0.000 0.994 338 R N 0.267 120.626 120.500 -0.234 0.000 2.604 338 R HA 0.445 4.781 4.340 -0.006 0.000 0.281 338 R C -2.858 173.391 176.300 -0.085 0.000 1.020 338 R CA -1.987 54.039 56.100 -0.124 0.000 0.899 338 R CB 2.055 32.298 30.300 -0.094 0.000 1.205 338 R HN -0.060 nan 8.270 nan 0.000 0.450 339 P HA 0.094 nan 4.420 nan 0.000 0.278 339 P C -0.115 177.169 177.300 -0.026 0.000 1.258 339 P CA -0.374 62.708 63.100 -0.031 0.000 0.811 339 P CB 0.744 32.434 31.700 -0.017 0.000 1.063 340 T N -0.952 113.591 114.554 -0.018 0.000 2.766 340 T HA 0.172 4.518 4.350 -0.006 0.000 0.295 340 T C 1.422 176.113 174.700 -0.016 0.000 1.024 340 T CA -0.554 61.536 62.100 -0.017 0.000 1.018 340 T CB 0.384 69.244 68.868 -0.013 0.000 1.002 340 T HN 0.232 nan 8.240 nan 0.000 0.532 341 R N 0.735 121.225 120.500 -0.017 0.000 2.189 341 R HA 0.058 4.394 4.340 -0.006 0.000 0.218 341 R C 2.489 178.779 176.300 -0.017 0.000 1.074 341 R CA 1.134 57.223 56.100 -0.017 0.000 0.991 341 R CB -1.314 28.975 30.300 -0.019 0.000 0.883 341 R HN 0.823 nan 8.270 nan 0.000 0.457 342 A N 1.261 124.071 122.820 -0.016 0.000 1.970 342 A HA -0.095 4.221 4.320 -0.006 0.000 0.216 342 A C 1.929 179.507 177.584 -0.011 0.000 1.170 342 A CA 0.811 52.838 52.037 -0.017 0.000 0.645 342 A CB -0.085 18.905 19.000 -0.018 0.000 0.816 342 A HN 0.279 nan 8.150 nan 0.000 0.447 343 E N -0.389 119.807 120.200 -0.007 0.000 2.028 343 E HA -0.080 4.267 4.350 -0.006 0.000 0.191 343 E C 2.138 178.738 176.600 -0.001 0.000 0.988 343 E CA 0.855 57.254 56.400 -0.002 0.000 0.799 343 E CB -0.399 29.301 29.700 0.000 0.000 0.755 343 E HN 0.560 nan 8.360 nan 0.000 0.447 344 G N 0.667 109.464 108.800 -0.004 0.000 2.450 344 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.220 344 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.220 344 G C 1.631 176.529 174.900 -0.003 0.000 1.130 344 G CA 1.152 46.250 45.100 -0.003 0.000 0.760 344 G HN 0.345 nan 8.290 nan 0.000 0.557 345 S N 0.036 115.732 115.700 -0.007 0.000 2.446 345 S HA -0.067 4.399 4.470 -0.006 0.000 0.225 345 S C 1.899 176.497 174.600 -0.003 0.000 1.016 345 S CA 1.472 59.667 58.200 -0.008 0.000 0.943 345 S CB -0.174 63.017 63.200 -0.016 0.000 0.786 345 S HN 0.288 nan 8.310 nan 0.000 0.508 346 D N 0.983 121.382 120.400 -0.002 0.000 2.117 346 D HA -0.056 4.580 4.640 -0.006 0.000 0.198 346 D C 1.858 178.163 176.300 0.009 0.000 0.982 346 D CA 1.277 55.279 54.000 0.004 0.000 0.828 346 D CB -0.256 40.547 40.800 0.006 0.000 0.967 346 D HN 0.303 nan 8.370 nan 0.000 0.464 347 V N 0.724 120.643 119.914 0.009 0.000 2.307 347 V HA -0.167 3.950 4.120 -0.006 0.000 0.245 347 V C 2.583 178.684 176.094 0.012 0.000 1.045 347 V CA 1.758 64.064 62.300 0.011 0.000 1.024 347 V CB -0.930 30.900 31.823 0.012 0.000 0.651 347 V HN 0.307 nan 8.190 nan 0.000 0.449 348 A N 0.079 122.904 122.820 0.010 0.000 1.933 348 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 348 A C 2.025 179.621 177.584 0.021 0.000 1.175 348 A CA 2.366 54.411 52.037 0.013 0.000 0.628 348 A CB -0.852 18.154 19.000 0.010 0.000 0.814 348 A HN 0.659 nan 8.150 nan 0.000 0.444 349 N N -0.369 118.343 118.700 0.020 0.000 2.270 349 N HA 0.033 4.770 4.740 -0.006 0.000 0.181 349 N C 1.860 177.386 175.510 0.027 0.000 1.016 349 N CA 0.959 54.026 53.050 0.028 0.000 0.870 349 N CB -0.203 38.299 38.487 0.025 0.000 0.979 349 N HN 0.481 nan 8.380 nan 0.000 0.431 350 A N 0.348 123.180 122.820 0.019 0.000 1.858 350 A HA -0.112 4.204 4.320 -0.006 0.000 0.216 350 A C 2.323 179.914 177.584 0.011 0.000 1.190 350 A CA 1.236 53.280 52.037 0.013 0.000 0.617 350 A CB -0.969 18.036 19.000 0.009 0.000 0.827 350 A HN 0.100 nan 8.150 nan 0.000 0.443 351 V N -0.197 119.727 119.914 0.016 0.000 2.231 351 V HA -0.259 3.857 4.120 -0.006 0.000 0.248 351 V C 2.515 178.623 176.094 0.023 0.000 1.054 351 V CA 2.077 64.389 62.300 0.020 0.000 1.015 351 V CB -0.776 31.061 31.823 0.024 0.000 0.638 351 V HN 0.508 nan 8.190 nan 0.000 0.444 352 L N 0.298 121.538 121.223 0.029 0.000 2.129 352 L HA -0.211 4.126 4.340 -0.006 0.000 0.212 352 L C 2.050 178.933 176.870 0.021 0.000 1.087 352 L CA 1.925 56.786 54.840 0.036 0.000 0.757 352 L CB -1.267 40.827 42.059 0.058 0.000 0.896 352 L HN 0.432 nan 8.230 nan 0.000 0.434 353 D N -0.761 119.649 120.400 0.017 0.000 2.312 353 D HA 0.064 4.700 4.640 -0.006 0.000 0.211 353 D C 1.624 177.920 176.300 -0.008 0.000 0.964 353 D CA 1.081 55.083 54.000 0.003 0.000 0.877 353 D CB 0.051 40.853 40.800 0.003 0.000 0.924 353 D HN 0.405 nan 8.370 nan 0.000 0.515 354 G N 0.016 108.816 108.800 0.000 0.000 2.151 354 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.156 354 G HA3 -0.053 3.903 3.960 -0.006 0.000 0.156 354 G C 0.323 175.222 174.900 -0.002 0.000 1.017 354 G CA -0.063 45.038 45.100 0.002 0.000 0.686 354 G HN 0.547 nan 8.290 nan 0.000 0.503 355 A N -0.078 122.739 122.820 -0.004 0.000 2.425 355 A HA 0.563 4.879 4.320 -0.006 0.000 0.249 355 A C 1.232 178.810 177.584 -0.011 0.000 1.084 355 A CA 0.705 52.732 52.037 -0.016 0.000 0.781 355 A CB 0.376 19.364 19.000 -0.020 0.000 1.019 355 A HN 0.217 nan 8.150 nan 0.000 0.490 356 D N -0.097 120.282 120.400 -0.035 0.000 2.123 356 D HA -0.009 4.627 4.640 -0.006 0.000 0.200 356 D C 0.662 176.952 176.300 -0.017 0.000 0.976 356 D CA 1.979 55.957 54.000 -0.037 0.000 0.831 356 D CB -0.021 40.708 40.800 -0.119 0.000 0.974 356 D HN 0.781 nan 8.370 nan 0.000 0.469 357 C N 0.020 119.302 119.300 -0.030 0.000 3.086 357 C HA 0.754 5.210 4.460 -0.006 0.000 0.311 357 C C -0.231 174.754 174.990 -0.008 0.000 1.260 357 C CA -1.441 57.573 59.018 -0.008 0.000 1.426 357 C CB 1.365 29.111 27.740 0.009 0.000 1.826 357 C HN 0.220 nan 8.230 nan 0.000 0.474 358 I N -0.025 120.551 120.570 0.010 0.000 2.910 358 I HA 0.826 4.992 4.170 -0.006 0.000 0.310 358 I C -0.720 175.414 176.117 0.029 0.000 1.043 358 I CA -1.014 60.294 61.300 0.013 0.000 1.053 358 I CB 1.944 39.954 38.000 0.017 0.000 1.242 358 I HN 0.966 nan 8.210 nan 0.000 0.452 359 M N 3.220 122.840 119.600 0.033 0.000 2.593 359 M HA 0.569 5.045 4.480 -0.006 0.000 0.290 359 M C -2.131 174.201 176.300 0.054 0.000 1.244 359 M CA -0.734 54.598 55.300 0.054 0.000 0.857 359 M CB 2.923 35.564 32.600 0.068 0.000 1.738 359 M HN 0.589 nan 8.290 nan 0.000 0.461 360 L N 2.289 123.550 121.223 0.063 0.000 2.316 360 L HA 0.433 4.770 4.340 -0.006 0.000 0.280 360 L C -0.054 176.859 176.870 0.070 0.000 1.006 360 L CA -0.376 54.501 54.840 0.062 0.000 0.836 360 L CB 1.684 43.778 42.059 0.059 0.000 1.221 360 L HN 0.818 nan 8.230 nan 0.000 0.418 361 S N 1.832 117.573 115.700 0.070 0.000 2.349 361 S HA 0.066 4.533 4.470 -0.006 0.000 0.167 361 S C 1.795 176.439 174.600 0.074 0.000 1.027 361 S CA 0.662 58.908 58.200 0.078 0.000 1.284 361 S CB -0.248 62.998 63.200 0.077 0.000 0.774 361 S HN 0.867 nan 8.310 nan 0.000 0.448 362 G N 1.468 110.309 108.800 0.069 0.000 2.476 362 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.218 362 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.218 362 G C 1.100 176.038 174.900 0.064 0.000 1.164 362 G CA 1.547 46.687 45.100 0.065 0.000 0.768 362 G HN 0.580 nan 8.290 nan 0.000 0.560 363 E N -0.006 120.233 120.200 0.065 0.000 2.164 363 E HA -0.216 4.131 4.350 -0.006 0.000 0.206 363 E C 2.638 179.281 176.600 0.072 0.000 1.032 363 E CA 2.246 58.689 56.400 0.071 0.000 0.832 363 E CB -0.480 29.260 29.700 0.066 0.000 0.742 363 E HN 0.649 nan 8.360 nan 0.000 0.460 364 T N -3.299 111.294 114.554 0.065 0.000 2.990 364 T HA 0.481 4.828 4.350 -0.006 0.000 0.249 364 T C 1.816 176.549 174.700 0.054 0.000 1.039 364 T CA 0.153 62.288 62.100 0.058 0.000 1.036 364 T CB 0.271 69.171 68.868 0.054 0.000 0.994 364 T HN 0.191 nan 8.240 nan 0.000 0.489 365 A N 2.364 125.221 122.820 0.061 0.000 1.840 365 A HA 0.176 4.493 4.320 -0.006 0.000 0.214 365 A C 2.357 179.976 177.584 0.057 0.000 1.198 365 A CA 1.090 53.167 52.037 0.066 0.000 0.608 365 A CB -0.303 18.745 19.000 0.081 0.000 0.839 365 A HN 0.382 nan 8.150 nan 0.000 0.443 366 K N -0.941 119.490 120.400 0.051 0.000 2.313 366 K HA 0.154 4.470 4.320 -0.006 0.000 0.197 366 K C 1.227 177.843 176.600 0.027 0.000 1.061 366 K CA 0.343 56.651 56.287 0.036 0.000 0.980 366 K CB -0.021 32.500 32.500 0.035 0.000 0.888 366 K HN 0.444 nan 8.250 nan 0.000 0.502 367 G N 1.628 110.453 108.800 0.040 0.000 2.760 367 G HA2 -0.148 3.808 3.960 -0.006 0.000 0.236 367 G HA3 -0.148 3.808 3.960 -0.006 0.000 0.236 367 G C -0.064 174.835 174.900 -0.001 0.000 1.243 367 G CA -0.047 45.081 45.100 0.047 0.000 0.850 367 G HN 0.148 nan 8.290 nan 0.000 0.595 368 D N -1.052 119.334 120.400 -0.023 0.000 2.360 368 D HA 0.080 4.716 4.640 -0.006 0.000 0.210 368 D C -0.153 175.839 176.300 -0.513 0.000 1.047 368 D CA 0.812 54.649 54.000 -0.271 0.000 0.854 368 D CB 0.330 40.927 40.800 -0.339 0.000 0.936 368 D HN 0.436 nan 8.370 nan 0.000 0.514 369 Y N -0.276 120.035 120.300 0.019 0.000 2.497 369 Y HA 0.228 4.774 4.550 -0.006 0.000 0.333 369 Y C -1.845 174.068 175.900 0.022 0.000 1.046 369 Y CA -1.535 56.576 58.100 0.019 0.000 1.160 369 Y CB 1.610 40.080 38.460 0.018 0.000 1.123 369 Y HN -0.125 nan 8.280 nan 0.000 0.638 370 P HA -0.094 nan 4.420 nan 0.000 0.218 370 P C 1.404 178.752 177.300 0.081 0.000 1.152 370 P CA 1.205 64.355 63.100 0.084 0.000 0.826 370 P CB 0.745 32.475 31.700 0.049 0.000 0.790 371 L N -0.439 120.831 121.223 0.080 0.000 2.056 371 L HA -0.120 4.216 4.340 -0.006 0.000 0.207 371 L C 2.376 179.292 176.870 0.077 0.000 1.078 371 L CA 1.582 56.462 54.840 0.066 0.000 0.749 371 L CB -1.072 41.022 42.059 0.058 0.000 0.901 371 L HN -0.074 nan 8.230 nan 0.000 0.433 372 E N 0.513 120.781 120.200 0.113 0.000 2.204 372 E HA -0.152 4.195 4.350 -0.006 0.000 0.195 372 E C 2.161 178.808 176.600 0.078 0.000 0.990 372 E CA 1.145 57.605 56.400 0.100 0.000 0.821 372 E CB -0.246 29.532 29.700 0.130 0.000 0.750 372 E HN 0.446 nan 8.360 nan 0.000 0.477 373 A N 0.378 123.253 122.820 0.090 0.000 1.930 373 A HA -0.071 4.245 4.320 -0.006 0.000 0.215 373 A C 2.356 179.979 177.584 0.067 0.000 1.176 373 A CA 0.899 52.980 52.037 0.073 0.000 0.632 373 A CB -0.417 18.630 19.000 0.079 0.000 0.819 373 A HN 0.143 nan 8.150 nan 0.000 0.445 374 V N 0.049 120.002 119.914 0.065 0.000 2.237 374 V HA -0.273 3.844 4.120 -0.006 0.000 0.245 374 V C 2.524 178.669 176.094 0.085 0.000 1.046 374 V CA 2.229 64.567 62.300 0.063 0.000 1.007 374 V CB -0.972 30.876 31.823 0.041 0.000 0.638 374 V HN 0.503 nan 8.190 nan 0.000 0.445 375 R N -0.749 119.792 120.500 0.068 0.000 2.119 375 R HA -0.261 4.076 4.340 -0.006 0.000 0.246 375 R C 2.273 178.656 176.300 0.137 0.000 1.146 375 R CA 2.298 58.451 56.100 0.089 0.000 0.962 375 R CB -0.509 29.821 30.300 0.049 0.000 0.863 375 R HN 0.426 nan 8.270 nan 0.000 0.442 376 M N 0.665 120.319 119.600 0.089 0.000 2.086 376 M HA -0.197 4.279 4.480 -0.006 0.000 0.261 376 M C 2.012 178.355 176.300 0.072 0.000 1.067 376 M CA 1.766 57.107 55.300 0.069 0.000 1.116 376 M CB -0.070 32.554 32.600 0.039 0.000 1.348 376 M HN 0.076 nan 8.290 nan 0.000 0.407 377 Q N -1.420 118.426 119.800 0.076 0.000 2.096 377 Q HA -0.278 4.058 4.340 -0.006 0.000 0.204 377 Q C 2.136 178.180 176.000 0.073 0.000 0.982 377 Q CA 2.165 58.006 55.803 0.064 0.000 0.850 377 Q CB -0.618 28.159 28.738 0.065 0.000 0.901 377 Q HN 0.731 nan 8.270 nan 0.000 0.422 378 H N 0.335 119.421 119.070 0.027 0.000 2.353 378 H HA -0.179 4.374 4.556 -0.006 0.000 0.298 378 H C 1.798 177.144 175.328 0.031 0.000 1.103 378 H CA 1.623 57.689 56.048 0.031 0.000 1.293 378 H CB -0.062 29.719 29.762 0.032 0.000 1.372 378 H HN 0.087 nan 8.280 nan 0.000 0.501 379 L N 0.088 121.303 121.223 -0.013 0.000 2.005 379 L HA -0.081 4.256 4.340 -0.006 0.000 0.207 379 L C 2.570 179.407 176.870 -0.054 0.000 1.072 379 L CA 1.549 56.370 54.840 -0.033 0.000 0.744 379 L CB -0.679 41.420 42.059 0.066 0.000 0.895 379 L HN 0.424 nan 8.230 nan 0.000 0.433 380 I N -1.113 119.444 120.570 -0.022 0.000 2.226 380 I HA -0.304 3.862 4.170 -0.006 0.000 0.245 380 I C 2.557 178.658 176.117 -0.027 0.000 1.100 380 I CA 1.072 62.362 61.300 -0.016 0.000 1.374 380 I CB -0.551 37.449 38.000 -0.001 0.000 1.057 380 I HN 0.244 nan 8.210 nan 0.000 0.413 381 A N 1.180 123.975 122.820 -0.041 0.000 1.865 381 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 381 A C 2.417 179.971 177.584 -0.050 0.000 1.191 381 A CA 1.633 53.647 52.037 -0.037 0.000 0.623 381 A CB -0.654 18.323 19.000 -0.039 0.000 0.826 381 A HN 0.302 nan 8.150 nan 0.000 0.444 382 R N -0.763 119.670 120.500 -0.112 0.000 2.105 382 R HA -0.189 4.148 4.340 -0.006 0.000 0.239 382 R C 2.147 178.430 176.300 -0.029 0.000 1.135 382 R CA 1.699 57.747 56.100 -0.087 0.000 0.967 382 R CB -0.376 29.847 30.300 -0.129 0.000 0.861 382 R HN 0.694 nan 8.270 nan 0.000 0.442 383 E N 0.555 120.739 120.200 -0.027 0.000 2.047 383 E HA -0.107 4.239 4.350 -0.006 0.000 0.191 383 E C 1.935 178.544 176.600 0.015 0.000 0.987 383 E CA 1.400 57.798 56.400 -0.004 0.000 0.799 383 E CB -0.091 29.605 29.700 -0.008 0.000 0.752 383 E HN 0.351 nan 8.360 nan 0.000 0.449 384 A N 0.517 123.346 122.820 0.014 0.000 1.969 384 A HA -0.187 4.129 4.320 -0.006 0.000 0.218 384 A C 1.892 179.508 177.584 0.053 0.000 1.169 384 A CA 1.537 53.593 52.037 0.031 0.000 0.635 384 A CB -0.477 18.538 19.000 0.025 0.000 0.810 384 A HN 0.245 nan 8.150 nan 0.000 0.445 385 E N -0.297 119.935 120.200 0.053 0.000 2.204 385 E HA -0.074 4.272 4.350 -0.006 0.000 0.195 385 E C 1.957 178.653 176.600 0.161 0.000 0.990 385 E CA 0.919 57.376 56.400 0.095 0.000 0.821 385 E CB -0.186 29.561 29.700 0.079 0.000 0.750 385 E HN 0.638 nan 8.360 nan 0.000 0.477 386 A N 0.544 123.442 122.820 0.130 0.000 2.132 386 A HA 0.276 4.593 4.320 -0.006 0.000 0.213 386 A C 1.976 179.664 177.584 0.174 0.000 1.154 386 A CA 0.686 52.829 52.037 0.177 0.000 0.753 386 A CB 0.184 19.247 19.000 0.105 0.000 0.826 386 A HN 0.204 nan 8.150 nan 0.000 0.469 387 A N -0.409 122.481 122.820 0.117 0.000 2.370 387 A HA 0.524 4.840 4.320 -0.006 0.000 0.238 387 A C 0.844 178.554 177.584 0.210 0.000 1.289 387 A CA -0.292 51.815 52.037 0.116 0.000 0.885 387 A CB -0.542 18.483 19.000 0.042 0.000 0.961 387 A HN 0.528 nan 8.150 nan 0.000 0.499 388 M N -1.563 118.090 119.600 0.089 0.000 2.159 388 M HA 0.351 4.827 4.480 -0.006 0.000 0.293 388 M C -0.212 176.033 176.300 -0.092 0.000 1.186 388 M CA -0.212 55.058 55.300 -0.050 0.000 1.073 388 M CB 0.374 32.789 32.600 -0.309 0.000 1.419 388 M HN 0.213 nan 8.290 nan 0.000 0.490 389 F N 1.693 121.380 119.950 -0.438 0.000 2.334 389 F HA 0.317 4.841 4.527 -0.005 0.000 0.343 389 F C 1.060 176.636 175.800 -0.373 0.000 1.136 389 F CA -1.044 56.617 58.000 -0.566 0.000 1.237 389 F CB -0.649 37.936 39.000 -0.692 0.000 1.525 389 F HN 0.545 nan 8.300 nan 0.000 0.528 390 H N 2.401 121.452 119.070 -0.032 0.000 2.252 390 H HA -0.260 4.293 4.556 -0.006 0.000 0.292 390 H C 2.251 177.399 175.328 -0.300 0.000 1.082 390 H CA 2.126 58.070 56.048 -0.174 0.000 1.229 390 H CB -0.183 29.411 29.762 -0.281 0.000 1.353 390 H HN 0.482 nan 8.280 nan 0.000 0.488 391 R N 1.373 121.666 120.500 -0.345 0.000 2.140 391 R HA -0.232 4.105 4.340 -0.006 0.000 0.250 391 R C 2.272 178.379 176.300 -0.323 0.000 1.150 391 R CA 2.416 58.310 56.100 -0.343 0.000 0.966 391 R CB -0.069 30.043 30.300 -0.313 0.000 0.869 391 R HN 0.133 nan 8.270 nan 0.000 0.445 392 K N -0.226 119.758 120.400 -0.693 0.000 2.137 392 K HA -0.031 4.286 4.320 -0.006 0.000 0.202 392 K C 1.897 178.333 176.600 -0.273 0.000 1.052 392 K CA 0.642 56.588 56.287 -0.569 0.000 0.961 392 K CB -0.181 31.763 32.500 -0.927 0.000 0.741 392 K HN 0.159 nan 8.250 nan 0.000 0.452 393 L N 0.345 121.436 121.223 -0.220 0.000 2.017 393 L HA -0.040 4.296 4.340 -0.006 0.000 0.208 393 L C 1.870 178.766 176.870 0.043 0.000 1.073 393 L CA 1.701 56.496 54.840 -0.075 0.000 0.745 393 L CB -0.879 41.161 42.059 -0.032 0.000 0.894 393 L HN 0.246 nan 8.230 nan 0.000 0.432 394 F N 0.917 120.877 119.950 0.017 0.000 2.043 394 F HA -0.299 4.223 4.527 -0.007 0.000 0.297 394 F C 2.329 178.179 175.800 0.082 0.000 1.121 394 F CA 2.394 60.477 58.000 0.138 0.000 1.199 394 F CB -0.350 38.803 39.000 0.255 0.000 0.968 394 F HN 0.278 nan 8.300 nan 0.000 0.478 395 E N -0.058 120.193 120.200 0.086 0.000 2.058 395 E HA -0.252 4.095 4.350 -0.006 0.000 0.194 395 E C 2.124 178.666 176.600 -0.097 0.000 0.997 395 E CA 1.688 58.067 56.400 -0.034 0.000 0.801 395 E CB -0.426 29.273 29.700 -0.002 0.000 0.746 395 E HN 0.581 nan 8.360 nan 0.000 0.450 396 E N 0.420 120.572 120.200 -0.081 0.000 2.118 396 E HA -0.216 4.130 4.350 -0.006 0.000 0.195 396 E C 2.105 178.662 176.600 -0.072 0.000 0.992 396 E CA 0.736 57.090 56.400 -0.075 0.000 0.804 396 E CB -0.072 29.577 29.700 -0.084 0.000 0.741 396 E HN 0.113 nan 8.360 nan 0.000 0.458 397 L N 0.836 122.007 121.223 -0.087 0.000 2.005 397 L HA -0.116 4.221 4.340 -0.006 0.000 0.207 397 L C 2.369 179.212 176.870 -0.045 0.000 1.072 397 L CA 1.887 56.680 54.840 -0.079 0.000 0.744 397 L CB -1.067 40.945 42.059 -0.079 0.000 0.895 397 L HN 0.022 nan 8.230 nan 0.000 0.433 398 A N -0.396 122.348 122.820 -0.127 0.000 1.883 398 A HA -0.233 4.084 4.320 -0.006 0.000 0.217 398 A C 2.272 179.818 177.584 -0.064 0.000 1.186 398 A CA 1.701 53.660 52.037 -0.130 0.000 0.624 398 A CB -0.524 18.256 19.000 -0.366 0.000 0.822 398 A HN 0.455 nan 8.150 nan 0.000 0.444 399 R N 0.373 120.836 120.500 -0.061 0.000 2.152 399 R HA -0.113 4.223 4.340 -0.006 0.000 0.232 399 R C 2.377 178.686 176.300 0.014 0.000 1.117 399 R CA 1.601 57.687 56.100 -0.023 0.000 0.981 399 R CB -0.821 29.465 30.300 -0.024 0.000 0.870 399 R HN 0.725 nan 8.270 nan 0.000 0.451 400 S N 0.787 116.498 115.700 0.018 0.000 2.436 400 S HA -0.076 4.390 4.470 -0.006 0.000 0.228 400 S C 1.892 176.589 174.600 0.162 0.000 1.014 400 S CA 0.976 59.214 58.200 0.063 0.000 0.950 400 S CB -0.012 63.205 63.200 0.029 0.000 0.784 400 S HN 0.346 nan 8.310 nan 0.000 0.504 401 S N 1.249 116.988 115.700 0.065 0.000 2.597 401 S HA 0.169 4.635 4.470 -0.006 0.000 0.224 401 S C 1.611 176.110 174.600 -0.169 0.000 0.955 401 S CA 0.313 58.464 58.200 -0.083 0.000 0.933 401 S CB -0.402 62.797 63.200 -0.002 0.000 0.788 401 S HN 0.646 nan 8.310 nan 0.000 0.488 402 S N 2.283 117.974 115.700 -0.014 0.000 2.419 402 S HA -0.231 4.235 4.470 -0.006 0.000 0.233 402 S C 1.662 176.243 174.600 -0.031 0.000 1.016 402 S CA 1.270 59.456 58.200 -0.024 0.000 0.974 402 S CB -1.264 61.948 63.200 0.021 0.000 0.786 402 S HN 1.001 nan 8.310 nan 0.000 0.492 403 H N 0.556 119.618 119.070 -0.014 0.000 2.518 403 H HA 0.317 4.870 4.556 -0.006 0.000 0.289 403 H C 0.977 176.297 175.328 -0.014 0.000 1.051 403 H CA 0.828 56.867 56.048 -0.014 0.000 1.280 403 H CB -0.358 29.395 29.762 -0.014 0.000 1.380 403 H HN 0.357 nan 8.280 nan 0.000 0.566 404 S N 0.324 115.761 115.700 -0.438 0.000 2.541 404 S HA 0.299 4.765 4.470 -0.006 0.000 0.283 404 S C 0.707 175.213 174.600 -0.158 0.000 1.196 404 S CA -0.232 57.790 58.200 -0.297 0.000 1.062 404 S CB 0.922 63.901 63.200 -0.368 0.000 1.009 404 S HN 0.585 nan 8.310 nan 0.000 0.502 405 T N 0.381 114.868 114.554 -0.112 0.000 3.288 405 T HA 0.238 4.584 4.350 -0.006 0.000 0.293 405 T C 0.034 174.673 174.700 -0.101 0.000 1.008 405 T CA -0.594 61.452 62.100 -0.090 0.000 0.929 405 T CB -0.172 68.659 68.868 -0.063 0.000 1.152 405 T HN 0.593 nan 8.240 nan 0.000 0.517 406 D N 1.101 121.432 120.400 -0.116 0.000 2.478 406 D HA 0.003 4.639 4.640 -0.006 0.000 0.234 406 D C 0.822 177.005 176.300 -0.195 0.000 1.154 406 D CA -0.237 53.676 54.000 -0.146 0.000 0.874 406 D CB 0.904 41.625 40.800 -0.132 0.000 1.198 406 D HN 0.011 nan 8.370 nan 0.000 0.455 407 L N 3.590 124.627 121.223 -0.310 0.000 2.068 407 L HA -0.090 4.247 4.340 -0.006 0.000 0.204 407 L C 2.401 178.955 176.870 -0.528 0.000 1.076 407 L CA 1.119 55.707 54.840 -0.420 0.000 0.753 407 L CB -0.953 40.785 42.059 -0.536 0.000 0.910 407 L HN 0.555 nan 8.230 nan 0.000 0.439 408 M N -0.500 118.676 119.600 -0.708 0.000 2.279 408 M HA -0.165 4.311 4.480 -0.006 0.000 0.264 408 M C 2.023 178.241 176.300 -0.137 0.000 1.062 408 M CA 1.547 56.600 55.300 -0.413 0.000 1.099 408 M CB -0.339 32.081 32.600 -0.300 0.000 1.394 408 M HN 0.259 nan 8.290 nan 0.000 0.426 409 E N -0.421 119.704 120.200 -0.124 0.000 2.047 409 E HA -0.128 4.218 4.350 -0.006 0.000 0.191 409 E C 2.016 178.557 176.600 -0.099 0.000 0.987 409 E CA 1.159 57.545 56.400 -0.024 0.000 0.799 409 E CB -0.298 29.395 29.700 -0.012 0.000 0.752 409 E HN 0.653 nan 8.360 nan 0.000 0.449 410 A N 1.252 123.999 122.820 -0.122 0.000 1.940 410 A HA -0.201 4.116 4.320 -0.006 0.000 0.219 410 A C 2.130 179.671 177.584 -0.071 0.000 1.176 410 A CA 1.404 53.376 52.037 -0.108 0.000 0.631 410 A CB -0.353 18.593 19.000 -0.091 0.000 0.814 410 A HN 0.162 nan 8.150 nan 0.000 0.446 411 M N -0.881 118.700 119.600 -0.033 0.000 2.349 411 M HA -0.004 4.472 4.480 -0.006 0.000 0.266 411 M C 2.460 178.763 176.300 0.004 0.000 1.076 411 M CA 1.241 56.555 55.300 0.024 0.000 1.126 411 M CB -1.157 31.520 32.600 0.127 0.000 1.392 411 M HN 0.494 nan 8.290 nan 0.000 0.440 412 A N 1.068 123.883 122.820 -0.008 0.000 1.841 412 A HA -0.145 4.172 4.320 -0.006 0.000 0.214 412 A C 2.249 179.794 177.584 -0.064 0.000 1.195 412 A CA 1.476 53.524 52.037 0.019 0.000 0.611 412 A CB -0.596 18.492 19.000 0.148 0.000 0.835 412 A HN 0.409 nan 8.150 nan 0.000 0.443 413 M N -0.562 118.893 119.600 -0.242 0.000 2.110 413 M HA -0.191 4.285 4.480 -0.006 0.000 0.257 413 M C 2.329 178.600 176.300 -0.048 0.000 1.071 413 M CA 1.849 57.024 55.300 -0.208 0.000 1.096 413 M CB -0.989 31.400 32.600 -0.351 0.000 1.300 413 M HN 0.520 nan 8.290 nan 0.000 0.411 414 G N -0.812 107.949 108.800 -0.064 0.000 2.432 414 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.219 414 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.219 414 G C 1.611 176.458 174.900 -0.087 0.000 1.135 414 G CA 1.171 46.236 45.100 -0.058 0.000 0.767 414 G HN 0.439 nan 8.290 nan 0.000 0.550 415 S N -0.272 115.382 115.700 -0.076 0.000 2.368 415 S HA -0.087 4.379 4.470 -0.006 0.000 0.224 415 S C 2.514 177.010 174.600 -0.174 0.000 1.029 415 S CA 1.061 59.208 58.200 -0.088 0.000 0.988 415 S CB -0.209 62.967 63.200 -0.041 0.000 0.838 415 S HN 0.182 nan 8.310 nan 0.000 0.462 416 V N 1.477 121.258 119.914 -0.220 0.000 2.343 416 V HA -0.163 3.953 4.120 -0.006 0.000 0.247 416 V C 2.437 178.040 176.094 -0.819 0.000 1.051 416 V CA 1.960 63.976 62.300 -0.474 0.000 1.036 416 V CB -0.582 31.034 31.823 -0.345 0.000 0.654 416 V HN 0.444 nan 8.190 nan 0.000 0.451 417 E N 0.280 120.119 120.200 -0.603 0.000 2.110 417 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 417 E C 2.130 178.571 176.600 -0.265 0.000 0.988 417 E CA 1.447 57.565 56.400 -0.470 0.000 0.804 417 E CB -0.321 29.223 29.700 -0.259 0.000 0.745 417 E HN 0.571 nan 8.360 nan 0.000 0.458 418 A N 0.154 122.842 122.820 -0.220 0.000 1.968 418 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 418 A C 2.279 179.780 177.584 -0.140 0.000 1.169 418 A CA 1.611 53.567 52.037 -0.135 0.000 0.638 418 A CB -0.702 18.235 19.000 -0.104 0.000 0.812 418 A HN 0.397 nan 8.150 nan 0.000 0.446 419 S N -1.343 114.217 115.700 -0.232 0.000 2.423 419 S HA -0.142 4.325 4.470 -0.006 0.000 0.231 419 S C 1.789 176.322 174.600 -0.112 0.000 1.014 419 S CA 1.286 59.367 58.200 -0.197 0.000 0.965 419 S CB -0.663 62.379 63.200 -0.263 0.000 0.785 419 S HN 0.516 nan 8.310 nan 0.000 0.495 420 Y N 1.885 122.098 120.300 -0.145 0.000 2.314 420 Y HA 0.304 4.851 4.550 -0.006 0.000 0.294 420 Y C 2.499 178.345 175.900 -0.089 0.000 1.119 420 Y CA 0.538 58.559 58.100 -0.133 0.000 1.179 420 Y CB -0.796 37.557 38.460 -0.178 0.000 1.025 420 Y HN 0.264 nan 8.280 nan 0.000 0.541 421 K N 1.063 121.504 120.400 0.069 0.000 2.057 421 K HA -0.132 4.185 4.320 -0.006 0.000 0.207 421 K C 1.762 178.372 176.600 0.017 0.000 1.049 421 K CA 1.956 58.261 56.287 0.030 0.000 0.931 421 K CB -0.689 31.811 32.500 -0.001 0.000 0.714 421 K HN 0.428 nan 8.250 nan 0.000 0.440 422 C N -0.524 118.777 119.300 0.002 0.000 2.974 422 C HA 0.503 4.960 4.460 -0.006 0.000 0.282 422 C C -0.289 174.701 174.990 0.001 0.000 1.292 422 C CA -0.931 58.085 59.018 -0.003 0.000 1.710 422 C CB -0.918 26.812 27.740 -0.018 0.000 2.036 422 C HN 0.358 nan 8.230 nan 0.000 0.629 423 L N 1.017 122.248 121.223 0.014 0.000 3.550 423 L HA -0.125 4.211 4.340 -0.006 0.000 0.523 423 L C 0.907 177.776 176.870 -0.003 0.000 1.312 423 L CA 0.554 55.404 54.840 0.017 0.000 0.864 423 L CB -2.839 39.233 42.059 0.021 0.000 1.592 423 L HN 0.768 nan 8.230 nan 0.000 0.859 424 A N 0.024 122.831 122.820 -0.021 0.000 2.445 424 A HA 0.652 4.969 4.320 -0.006 0.000 0.242 424 A C 1.486 179.059 177.584 -0.018 0.000 1.075 424 A CA 0.426 52.439 52.037 -0.039 0.000 0.777 424 A CB 0.586 19.548 19.000 -0.063 0.000 1.013 424 A HN 1.037 nan 8.150 nan 0.000 0.493 425 A N 1.248 124.056 122.820 -0.020 0.000 2.016 425 A HA 0.504 4.821 4.320 -0.006 0.000 0.217 425 A C 1.101 178.736 177.584 0.086 0.000 1.162 425 A CA 1.718 53.787 52.037 0.053 0.000 0.662 425 A CB -0.380 18.675 19.000 0.092 0.000 0.812 425 A HN 2.357 nan 8.150 nan 0.000 0.450 426 A N -2.086 120.743 122.820 0.014 0.000 2.540 426 A HA 0.610 4.926 4.320 -0.006 0.000 0.291 426 A C -2.155 175.429 177.584 -0.001 0.000 1.083 426 A CA -0.559 51.511 52.037 0.055 0.000 0.650 426 A CB 0.317 19.454 19.000 0.227 0.000 1.292 426 A HN 0.346 nan 8.150 nan 0.000 0.435 427 L N 0.943 122.185 121.223 0.032 0.000 2.376 427 L HA 0.580 4.916 4.340 -0.006 0.000 0.275 427 L C -0.509 176.395 176.870 0.056 0.000 0.987 427 L CA 0.087 54.937 54.840 0.017 0.000 0.828 427 L CB 1.473 43.536 42.059 0.005 0.000 1.249 427 L HN 0.605 nan 8.230 nan 0.000 0.409 428 I N 3.525 124.119 120.570 0.040 0.000 2.385 428 I HA 0.578 4.745 4.170 -0.006 0.000 0.294 428 I C -0.573 175.572 176.117 0.047 0.000 0.988 428 I CA -0.867 60.469 61.300 0.062 0.000 1.265 428 I CB 1.673 39.700 38.000 0.045 0.000 1.388 428 I HN 0.213 nan 8.210 nan 0.000 0.480 429 V N 6.743 126.692 119.914 0.058 0.000 2.569 429 V HA 0.326 4.442 4.120 -0.006 0.000 0.301 429 V C -0.482 175.633 176.094 0.035 0.000 1.044 429 V CA -0.647 61.681 62.300 0.046 0.000 0.874 429 V CB 1.806 33.660 31.823 0.053 0.000 1.002 429 V HN 0.358 nan 8.190 nan 0.000 0.424 430 L N 3.815 125.050 121.223 0.020 0.000 2.276 430 L HA 0.841 5.178 4.340 -0.006 0.000 0.286 430 L C 0.317 177.202 176.870 0.025 0.000 1.061 430 L CA 0.785 55.629 54.840 0.007 0.000 0.807 430 L CB 1.382 43.422 42.059 -0.032 0.000 1.177 430 L HN 0.911 nan 8.230 nan 0.000 0.429 431 T N 1.344 115.909 114.554 0.019 0.000 2.886 431 T HA 0.394 4.740 4.350 -0.006 0.000 0.330 431 T C 0.120 174.826 174.700 0.010 0.000 1.488 431 T CA -0.402 61.707 62.100 0.015 0.000 1.054 431 T CB 1.169 70.025 68.868 -0.021 0.000 1.348 431 T HN 0.633 nan 8.240 nan 0.000 0.489 432 E N 1.000 121.208 120.200 0.013 0.000 2.332 432 E HA 0.090 4.436 4.350 -0.006 0.000 0.202 432 E C 2.095 178.696 176.600 0.000 0.000 0.877 432 E CA 0.977 57.388 56.400 0.017 0.000 0.979 432 E CB 0.036 29.760 29.700 0.039 0.000 0.969 432 E HN 0.651 nan 8.360 nan 0.000 0.495 433 S N -0.235 115.449 115.700 -0.026 0.000 2.362 433 S HA 0.134 4.601 4.470 -0.006 0.000 0.221 433 S C 1.821 176.343 174.600 -0.131 0.000 1.032 433 S CA 1.084 59.254 58.200 -0.051 0.000 0.973 433 S CB 0.048 63.209 63.200 -0.065 0.000 0.849 433 S HN 0.356 nan 8.310 nan 0.000 0.465 434 G N 1.403 110.060 108.800 -0.238 0.000 2.259 434 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.217 434 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.217 434 G C 0.988 175.278 174.900 -1.017 0.000 1.001 434 G CA 0.202 45.028 45.100 -0.457 0.000 0.627 434 G HN 0.390 nan 8.290 nan 0.000 0.501 435 R N 1.258 121.252 120.500 -0.843 0.000 2.140 435 R HA -0.170 4.166 4.340 -0.006 0.000 0.250 435 R C 2.844 178.977 176.300 -0.278 0.000 1.150 435 R CA 2.291 58.055 56.100 -0.560 0.000 0.966 435 R CB -0.454 29.725 30.300 -0.201 0.000 0.869 435 R HN 0.564 nan 8.270 nan 0.000 0.445 436 S N 0.759 116.355 115.700 -0.173 0.000 2.348 436 S HA -0.168 4.298 4.470 -0.006 0.000 0.221 436 S C 2.198 176.784 174.600 -0.023 0.000 1.033 436 S CA 1.192 59.374 58.200 -0.030 0.000 1.010 436 S CB -0.399 62.835 63.200 0.056 0.000 0.891 436 S HN 0.497 nan 8.310 nan 0.000 0.442 437 A N 2.174 124.959 122.820 -0.058 0.000 1.933 437 A HA -0.150 4.166 4.320 -0.006 0.000 0.218 437 A C 1.938 179.550 177.584 0.046 0.000 1.175 437 A CA 1.605 53.651 52.037 0.015 0.000 0.628 437 A CB -0.952 18.069 19.000 0.035 0.000 0.814 437 A HN 0.528 nan 8.150 nan 0.000 0.444 438 H N -0.807 118.131 119.070 -0.220 0.000 2.387 438 H HA -0.111 4.441 4.556 -0.006 0.000 0.299 438 H C 2.163 177.408 175.328 -0.138 0.000 1.099 438 H CA 1.737 57.555 56.048 -0.383 0.000 1.315 438 H CB -0.432 29.031 29.762 -0.500 0.000 1.380 438 H HN 0.443 nan 8.280 nan 0.000 0.513 439 Q N 0.532 120.379 119.800 0.078 0.000 2.050 439 Q HA -0.083 4.254 4.340 -0.006 0.000 0.202 439 Q C 2.572 178.680 176.000 0.181 0.000 0.980 439 Q CA 1.103 56.968 55.803 0.103 0.000 0.840 439 Q CB -0.551 28.235 28.738 0.079 0.000 0.898 439 Q HN 0.295 nan 8.270 nan 0.000 0.424 440 V N 0.543 120.552 119.914 0.158 0.000 2.220 440 V HA -0.312 3.805 4.120 -0.006 0.000 0.246 440 V C 2.251 178.461 176.094 0.194 0.000 1.049 440 V CA 1.991 64.403 62.300 0.188 0.000 1.003 440 V CB -1.519 30.375 31.823 0.117 0.000 0.634 440 V HN 0.456 nan 8.190 nan 0.000 0.444 441 A N 0.601 123.505 122.820 0.141 0.000 1.940 441 A HA -0.374 3.942 4.320 -0.006 0.000 0.221 441 A C 2.369 180.031 177.584 0.130 0.000 1.190 441 A CA 2.753 54.879 52.037 0.149 0.000 0.647 441 A CB -0.833 18.270 19.000 0.171 0.000 0.821 441 A HN 0.623 nan 8.150 nan 0.000 0.457 442 R N -2.303 118.239 120.500 0.070 0.000 2.249 442 R HA -0.171 4.165 4.340 -0.006 0.000 0.230 442 R C 0.974 177.104 176.300 -0.283 0.000 1.121 442 R CA 1.870 57.912 56.100 -0.097 0.000 0.997 442 R CB -0.344 29.853 30.300 -0.172 0.000 0.867 442 R HN 0.582 nan 8.270 nan 0.000 0.465 443 Y N 0.180 120.554 120.300 0.124 0.000 2.467 443 Y HA 0.327 4.874 4.550 -0.005 0.000 0.250 443 Y C -0.026 176.044 175.900 0.283 0.000 1.155 443 Y CA -0.444 57.764 58.100 0.180 0.000 1.249 443 Y CB 0.740 39.328 38.460 0.214 0.000 1.146 443 Y HN -0.079 nan 8.280 nan 0.000 0.524 444 R N -0.578 120.105 120.500 0.305 0.000 3.152 444 R HA -0.135 4.201 4.340 -0.006 0.000 0.252 444 R C -3.006 173.509 176.300 0.358 0.000 0.930 444 R CA 0.077 56.372 56.100 0.325 0.000 0.642 444 R CB -2.426 28.094 30.300 0.366 0.000 1.205 444 R HN 0.262 nan 8.270 nan 0.000 0.452 445 P HA 0.011 nan 4.420 nan 0.000 0.271 445 P C 0.770 178.118 177.300 0.080 0.000 1.233 445 P CA -0.136 62.975 63.100 0.019 0.000 0.789 445 P CB 0.506 32.180 31.700 -0.043 0.000 0.951 446 R N 0.707 121.203 120.500 -0.006 0.000 2.189 446 R HA 0.224 4.560 4.340 -0.006 0.000 0.203 446 R C 0.731 176.991 176.300 -0.068 0.000 1.012 446 R CA 0.268 56.244 56.100 -0.207 0.000 1.015 446 R CB -0.207 29.749 30.300 -0.574 0.000 0.938 446 R HN 0.480 nan 8.270 nan 0.000 0.472 447 A N 2.161 124.954 122.820 -0.046 0.000 2.287 447 A HA 0.490 4.807 4.320 -0.006 0.000 0.273 447 A C -2.352 175.211 177.584 -0.035 0.000 1.091 447 A CA -1.836 50.175 52.037 -0.042 0.000 0.817 447 A CB 0.117 19.099 19.000 -0.030 0.000 1.069 447 A HN 0.217 nan 8.150 nan 0.000 0.492 448 P HA 0.268 nan 4.420 nan 0.000 0.271 448 P C -0.892 176.420 177.300 0.021 0.000 1.216 448 P CA 0.398 63.449 63.100 -0.083 0.000 0.771 448 P CB 0.342 31.854 31.700 -0.315 0.000 0.864 449 I N 4.240 124.856 120.570 0.076 0.000 2.307 449 I HA 0.251 4.417 4.170 -0.006 0.000 0.287 449 I C 0.468 176.689 176.117 0.173 0.000 1.054 449 I CA -0.447 60.919 61.300 0.110 0.000 1.218 449 I CB 0.234 38.300 38.000 0.111 0.000 1.398 449 I HN 0.129 nan 8.210 nan 0.000 0.475 450 I N 6.403 127.092 120.570 0.198 0.000 2.329 450 I HA 0.247 4.413 4.170 -0.006 0.000 0.295 450 I C 0.761 176.997 176.117 0.197 0.000 1.109 450 I CA -0.093 61.376 61.300 0.281 0.000 1.297 450 I CB 0.528 38.719 38.000 0.318 0.000 1.433 450 I HN 0.543 nan 8.210 nan 0.000 0.509 451 A N 6.952 129.872 122.820 0.167 0.000 2.289 451 A HA 0.578 4.894 4.320 -0.006 0.000 0.298 451 A C -0.230 177.399 177.584 0.075 0.000 1.208 451 A CA -0.375 51.719 52.037 0.096 0.000 0.845 451 A CB 0.693 19.734 19.000 0.067 0.000 1.125 451 A HN 0.467 nan 8.150 nan 0.000 0.517 452 V N 3.249 123.195 119.914 0.054 0.000 2.311 452 V HA 0.494 4.611 4.120 -0.006 0.000 0.275 452 V C 0.440 176.539 176.094 0.007 0.000 1.022 452 V CA -0.125 62.195 62.300 0.032 0.000 0.830 452 V CB 0.914 32.756 31.823 0.031 0.000 1.012 452 V HN 0.972 nan 8.190 nan 0.000 0.452 453 T N 3.962 118.512 114.554 -0.007 0.000 2.924 453 T HA 0.488 4.834 4.350 -0.006 0.000 0.291 453 T C 0.711 175.395 174.700 -0.027 0.000 1.045 453 T CA -0.510 61.583 62.100 -0.012 0.000 1.015 453 T CB 1.920 70.780 68.868 -0.014 0.000 1.103 453 T HN 0.642 nan 8.240 nan 0.000 0.496 454 R N 1.067 121.563 120.500 -0.007 0.000 2.335 454 R HA 0.244 4.580 4.340 -0.006 0.000 0.210 454 R C 0.153 176.467 176.300 0.024 0.000 0.892 454 R CA -0.157 55.941 56.100 -0.003 0.000 1.048 454 R CB 0.303 30.617 30.300 0.023 0.000 1.067 454 R HN 0.366 nan 8.270 nan 0.000 0.524 455 N N 0.863 119.583 118.700 0.033 0.000 2.420 455 N HA 0.007 4.743 4.740 -0.006 0.000 0.249 455 N C 0.603 176.158 175.510 0.076 0.000 1.033 455 N CA 0.268 53.367 53.050 0.082 0.000 0.944 455 N CB 0.510 39.035 38.487 0.063 0.000 1.113 455 N HN 0.175 nan 8.380 nan 0.000 0.502 456 H N 2.200 121.292 119.070 0.037 0.000 2.289 456 H HA -0.192 4.360 4.556 -0.006 0.000 0.296 456 H C 1.114 176.466 175.328 0.040 0.000 1.091 456 H CA 1.774 57.852 56.048 0.049 0.000 1.274 456 H CB 0.310 30.106 29.762 0.056 0.000 1.364 456 H HN 0.687 nan 8.280 nan 0.000 0.490 457 Q N 0.103 120.011 119.800 0.179 0.000 2.135 457 Q HA -0.138 4.198 4.340 -0.006 0.000 0.204 457 Q C 2.164 178.215 176.000 0.085 0.000 0.981 457 Q CA 1.760 57.630 55.803 0.111 0.000 0.856 457 Q CB 0.109 28.899 28.738 0.087 0.000 0.902 457 Q HN 0.311 nan 8.270 nan 0.000 0.425 458 T N -0.017 114.582 114.554 0.075 0.000 2.746 458 T HA -0.125 4.221 4.350 -0.006 0.000 0.267 458 T C 1.612 176.333 174.700 0.036 0.000 1.039 458 T CA 1.185 63.323 62.100 0.065 0.000 1.142 458 T CB -0.238 68.658 68.868 0.047 0.000 0.866 458 T HN 0.460 nan 8.240 nan 0.000 0.444 459 A N 1.240 124.055 122.820 -0.008 0.000 1.969 459 A HA -0.049 4.268 4.320 -0.006 0.000 0.218 459 A C 2.344 179.829 177.584 -0.165 0.000 1.169 459 A CA 1.200 53.181 52.037 -0.093 0.000 0.635 459 A CB -0.350 18.584 19.000 -0.109 0.000 0.810 459 A HN 0.405 nan 8.150 nan 0.000 0.445 460 R N -0.527 119.947 120.500 -0.043 0.000 2.073 460 R HA -0.071 4.265 4.340 -0.006 0.000 0.229 460 R C 2.094 178.422 176.300 0.046 0.000 1.120 460 R CA 1.480 57.583 56.100 0.004 0.000 0.967 460 R CB -0.224 30.126 30.300 0.084 0.000 0.862 460 R HN 0.688 nan 8.270 nan 0.000 0.436 461 Q N -0.144 119.700 119.800 0.074 0.000 2.472 461 Q HA 0.105 4.441 4.340 -0.006 0.000 0.208 461 Q C 1.730 177.842 176.000 0.186 0.000 0.958 461 Q CA 0.664 56.548 55.803 0.135 0.000 0.932 461 Q CB 0.301 29.131 28.738 0.153 0.000 1.007 461 Q HN 0.279 nan 8.270 nan 0.000 0.508 462 A N 0.577 123.460 122.820 0.105 0.000 1.969 462 A HA -0.182 4.134 4.320 -0.006 0.000 0.218 462 A C 1.369 179.092 177.584 0.231 0.000 1.169 462 A CA 1.098 53.236 52.037 0.168 0.000 0.635 462 A CB -0.632 18.380 19.000 0.019 0.000 0.810 462 A HN 0.422 nan 8.150 nan 0.000 0.445 463 H N -1.103 118.050 119.070 0.139 0.000 2.394 463 H HA -0.160 4.392 4.556 -0.006 0.000 0.297 463 H C 1.582 176.943 175.328 0.055 0.000 1.113 463 H CA 1.138 57.238 56.048 0.087 0.000 1.277 463 H CB -0.064 29.726 29.762 0.045 0.000 1.370 463 H HN 0.353 nan 8.280 nan 0.000 0.506 464 L N 0.182 121.478 121.223 0.122 0.000 2.349 464 L HA -0.174 4.163 4.340 -0.006 0.000 0.220 464 L C -0.112 176.476 176.870 -0.471 0.000 1.130 464 L CA 1.321 56.040 54.840 -0.201 0.000 0.791 464 L CB -0.574 41.235 42.059 -0.417 0.000 0.918 464 L HN 0.224 nan 8.230 nan 0.000 0.444 465 Y N -1.609 118.700 120.300 0.016 0.000 2.457 465 Y HA 0.490 5.036 4.550 -0.006 0.000 0.333 465 Y C 0.827 176.761 175.900 0.057 0.000 1.119 465 Y CA -1.299 56.804 58.100 0.005 0.000 1.143 465 Y CB 0.598 39.036 38.460 -0.036 0.000 1.230 465 Y HN -0.224 nan 8.280 nan 0.000 0.469 466 R N 0.712 121.321 120.500 0.183 0.000 2.316 466 R HA 0.422 4.758 4.340 -0.006 0.000 0.314 466 R C 0.892 177.293 176.300 0.168 0.000 1.069 466 R CA 1.239 57.427 56.100 0.146 0.000 0.959 466 R CB -0.280 30.087 30.300 0.113 0.000 0.987 466 R HN 0.970 nan 8.270 nan 0.000 0.446 467 G N 3.969 112.862 108.800 0.156 0.000 2.308 467 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.221 467 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.221 467 G C 0.147 175.150 174.900 0.171 0.000 1.032 467 G CA -0.134 45.049 45.100 0.139 0.000 0.623 467 G HN 0.549 nan 8.290 nan 0.000 0.506 468 I N 1.560 122.253 120.570 0.205 0.000 2.517 468 I HA 0.412 4.579 4.170 -0.006 0.000 0.285 468 I C -0.098 176.179 176.117 0.266 0.000 1.106 468 I CA -0.176 61.254 61.300 0.216 0.000 1.402 468 I CB 0.489 38.603 38.000 0.190 0.000 1.399 468 I HN 0.184 nan 8.210 nan 0.000 0.535 469 F N 10.165 130.184 119.950 0.115 0.000 2.359 469 F HA 0.522 5.045 4.527 -0.006 0.000 0.369 469 F C -2.420 173.430 175.800 0.084 0.000 1.084 469 F CA -2.770 55.311 58.000 0.135 0.000 1.096 469 F CB 0.731 39.838 39.000 0.178 0.000 1.335 469 F HN 0.230 nan 8.300 nan 0.000 0.457 470 P HA 0.215 nan 4.420 nan 0.000 0.281 470 P C -1.040 176.073 177.300 -0.311 0.000 1.252 470 P CA -0.142 62.813 63.100 -0.242 0.000 0.778 470 P CB 1.774 33.279 31.700 -0.326 0.000 0.895 471 V N 4.731 124.595 119.914 -0.082 0.000 2.448 471 V HA 0.236 4.353 4.120 -0.006 0.000 0.295 471 V C 0.132 176.219 176.094 -0.011 0.000 1.025 471 V CA -0.747 61.547 62.300 -0.010 0.000 0.859 471 V CB 2.195 34.099 31.823 0.135 0.000 0.988 471 V HN 0.234 nan 8.190 nan 0.000 0.431 472 V N 4.465 124.382 119.914 0.005 0.000 2.383 472 V HA 0.241 4.357 4.120 -0.006 0.000 0.275 472 V C 0.225 176.299 176.094 -0.034 0.000 1.036 472 V CA -0.434 61.836 62.300 -0.050 0.000 0.889 472 V CB 1.480 33.222 31.823 -0.136 0.000 0.985 472 V HN 1.023 nan 8.190 nan 0.000 0.459 473 C N 6.302 125.575 119.300 -0.045 0.000 2.373 473 C HA 0.378 4.835 4.460 -0.006 0.000 0.354 473 C C 1.398 176.370 174.990 -0.031 0.000 1.249 473 C CA -0.469 58.535 59.018 -0.025 0.000 1.784 473 C CB -0.518 27.213 27.740 -0.015 0.000 2.408 473 C HN 1.022 nan 8.230 nan 0.000 0.542 474 K N 2.409 122.796 120.400 -0.022 0.000 2.367 474 K HA 0.142 4.459 4.320 -0.006 0.000 0.194 474 K C 0.382 176.983 176.600 0.001 0.000 1.027 474 K CA 0.229 56.511 56.287 -0.010 0.000 1.075 474 K CB 0.143 32.628 32.500 -0.026 0.000 0.845 474 K HN 0.748 nan 8.250 nan 0.000 0.529 475 D N 2.391 122.789 120.400 -0.003 0.000 2.341 475 D HA 0.073 4.710 4.640 -0.006 0.000 0.245 475 D C -2.306 173.996 176.300 0.004 0.000 1.106 475 D CA -1.208 52.791 54.000 -0.001 0.000 0.905 475 D CB 1.051 41.847 40.800 -0.006 0.000 1.202 475 D HN -0.012 nan 8.370 nan 0.000 0.426 476 P HA 0.050 nan 4.420 nan 0.000 0.276 476 P C -0.273 177.034 177.300 0.012 0.000 1.252 476 P CA -0.503 62.604 63.100 0.012 0.000 0.802 476 P CB 0.663 32.369 31.700 0.010 0.000 1.035 477 V N 2.689 122.616 119.914 0.022 0.000 2.485 477 V HA -0.014 4.102 4.120 -0.006 0.000 0.287 477 V C 1.139 177.249 176.094 0.027 0.000 1.022 477 V CA -0.036 62.283 62.300 0.032 0.000 1.067 477 V CB -0.631 31.223 31.823 0.052 0.000 0.967 477 V HN 0.472 nan 8.190 nan 0.000 0.479 478 Q N 3.649 123.462 119.800 0.022 0.000 2.471 478 Q HA 0.177 4.513 4.340 -0.006 0.000 0.223 478 Q C 1.216 177.237 176.000 0.035 0.000 1.045 478 Q CA -0.324 55.489 55.803 0.017 0.000 0.956 478 Q CB 0.870 29.608 28.738 -0.001 0.000 1.249 478 Q HN 0.684 nan 8.270 nan 0.000 0.549 479 E N 0.124 120.339 120.200 0.024 0.000 2.072 479 E HA -0.058 4.288 4.350 -0.006 0.000 0.191 479 E C 0.076 176.702 176.600 0.044 0.000 0.985 479 E CA 0.965 57.381 56.400 0.027 0.000 0.801 479 E CB 0.118 29.826 29.700 0.014 0.000 0.750 479 E HN 0.556 nan 8.360 nan 0.000 0.452 480 A N 0.983 123.830 122.820 0.046 0.000 2.288 480 A HA 0.165 4.481 4.320 -0.006 0.000 0.320 480 A C 0.470 178.125 177.584 0.118 0.000 1.217 480 A CA -0.676 51.402 52.037 0.069 0.000 0.840 480 A CB 0.310 19.326 19.000 0.027 0.000 1.179 480 A HN 0.397 nan 8.150 nan 0.000 0.504 481 W N 2.903 124.152 121.300 -0.086 0.000 2.304 481 W HA -0.338 4.317 4.660 -0.007 0.000 0.315 481 W C 1.798 178.253 176.519 -0.106 0.000 1.233 481 W CA 2.368 59.653 57.345 -0.100 0.000 1.261 481 W CB -0.085 29.292 29.460 -0.138 0.000 1.150 481 W HN 0.818 nan 8.180 nan 0.000 0.494 482 A N 0.385 123.184 122.820 -0.034 0.000 1.892 482 A HA -0.304 4.012 4.320 -0.006 0.000 0.218 482 A C 1.796 179.274 177.584 -0.177 0.000 1.188 482 A CA 2.276 54.215 52.037 -0.163 0.000 0.631 482 A CB -1.172 17.773 19.000 -0.093 0.000 0.822 482 A HN 0.498 nan 8.150 nan 0.000 0.447 483 E N -0.969 119.167 120.200 -0.107 0.000 2.072 483 E HA -0.195 4.151 4.350 -0.006 0.000 0.191 483 E C 1.760 178.282 176.600 -0.130 0.000 0.985 483 E CA 1.224 57.567 56.400 -0.095 0.000 0.801 483 E CB -0.120 29.550 29.700 -0.050 0.000 0.750 483 E HN 0.753 nan 8.360 nan 0.000 0.452 484 D N -0.688 119.622 120.400 -0.151 0.000 2.144 484 D HA -0.130 4.506 4.640 -0.006 0.000 0.200 484 D C 1.859 177.976 176.300 -0.305 0.000 0.978 484 D CA 0.829 54.724 54.000 -0.176 0.000 0.833 484 D CB 0.194 40.932 40.800 -0.102 0.000 0.961 484 D HN -0.035 nan 8.370 nan 0.000 0.470 485 V N 0.492 120.100 119.914 -0.509 0.000 2.295 485 V HA -0.236 3.880 4.120 -0.006 0.000 0.246 485 V C 1.599 177.521 176.094 -0.287 0.000 1.049 485 V CA 2.246 64.219 62.300 -0.546 0.000 1.024 485 V CB -0.506 30.848 31.823 -0.783 0.000 0.648 485 V HN 0.222 nan 8.190 nan 0.000 0.447 486 D N -0.604 119.664 120.400 -0.221 0.000 2.350 486 D HA -0.124 4.513 4.640 -0.006 0.000 0.216 486 D C 1.865 178.107 176.300 -0.096 0.000 0.968 486 D CA 0.710 54.630 54.000 -0.133 0.000 0.894 486 D CB 0.045 40.785 40.800 -0.101 0.000 0.909 486 D HN 0.461 nan 8.370 nan 0.000 0.520 487 L N -0.206 120.954 121.223 -0.105 0.000 2.145 487 L HA 0.064 4.400 4.340 -0.006 0.000 0.201 487 L C 2.072 178.909 176.870 -0.055 0.000 1.075 487 L CA 0.683 55.482 54.840 -0.067 0.000 0.773 487 L CB 0.053 42.074 42.059 -0.064 0.000 0.936 487 L HN -0.188 nan 8.230 nan 0.000 0.451 488 R N -0.404 120.048 120.500 -0.081 0.000 2.105 488 R HA -0.139 4.198 4.340 -0.006 0.000 0.239 488 R C 2.110 178.391 176.300 -0.033 0.000 1.135 488 R CA 1.614 57.678 56.100 -0.060 0.000 0.967 488 R CB -0.449 29.793 30.300 -0.096 0.000 0.861 488 R HN 0.332 nan 8.270 nan 0.000 0.442 489 V N 1.397 121.280 119.914 -0.051 0.000 2.307 489 V HA -0.232 3.884 4.120 -0.006 0.000 0.245 489 V C 1.952 178.052 176.094 0.009 0.000 1.045 489 V CA 1.589 63.875 62.300 -0.023 0.000 1.024 489 V CB -0.512 31.282 31.823 -0.048 0.000 0.651 489 V HN 0.367 nan 8.190 nan 0.000 0.449 490 N N 0.083 118.781 118.700 -0.002 0.000 2.149 490 N HA -0.166 4.571 4.740 -0.006 0.000 0.188 490 N C 1.782 177.317 175.510 0.042 0.000 1.019 490 N CA 1.440 54.501 53.050 0.018 0.000 0.857 490 N CB -0.316 38.173 38.487 0.003 0.000 0.997 490 N HN 0.336 nan 8.380 nan 0.000 0.426 491 L N 1.593 122.836 121.223 0.033 0.000 1.971 491 L HA -0.140 4.196 4.340 -0.006 0.000 0.215 491 L C 2.220 179.139 176.870 0.083 0.000 1.072 491 L CA 1.969 56.837 54.840 0.047 0.000 0.758 491 L CB -1.218 40.861 42.059 0.035 0.000 0.889 491 L HN 0.123 nan 8.230 nan 0.000 0.433 492 A N -0.844 122.037 122.820 0.103 0.000 1.978 492 A HA -0.224 4.092 4.320 -0.006 0.000 0.220 492 A C 2.176 179.904 177.584 0.241 0.000 1.170 492 A CA 2.129 54.266 52.037 0.168 0.000 0.636 492 A CB -0.550 18.548 19.000 0.163 0.000 0.810 492 A HN 0.592 nan 8.150 nan 0.000 0.448 493 M N -0.976 118.749 119.600 0.208 0.000 2.349 493 M HA -0.061 4.415 4.480 -0.006 0.000 0.266 493 M C 1.535 177.980 176.300 0.241 0.000 1.076 493 M CA 1.222 56.711 55.300 0.313 0.000 1.126 493 M CB -1.024 31.681 32.600 0.176 0.000 1.392 493 M HN 0.539 nan 8.290 nan 0.000 0.440 494 N N 0.133 118.900 118.700 0.112 0.000 2.250 494 N HA -0.062 4.674 4.740 -0.006 0.000 0.181 494 N C 1.805 177.294 175.510 -0.035 0.000 1.017 494 N CA 0.539 53.613 53.050 0.040 0.000 0.866 494 N CB 0.236 38.742 38.487 0.032 0.000 0.985 494 N HN -0.002 nan 8.380 nan 0.000 0.429 495 V N 0.629 120.531 119.914 -0.020 0.000 2.295 495 V HA -0.140 3.976 4.120 -0.006 0.000 0.246 495 V C 2.334 178.229 176.094 -0.332 0.000 1.049 495 V CA 2.098 64.347 62.300 -0.085 0.000 1.024 495 V CB -1.023 30.834 31.823 0.055 0.000 0.648 495 V HN 0.428 nan 8.190 nan 0.000 0.447 496 G N -0.283 108.304 108.800 -0.355 0.000 2.408 496 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.217 496 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.217 496 G C 1.644 175.887 174.900 -1.096 0.000 1.150 496 G CA 0.781 45.297 45.100 -0.972 0.000 0.776 496 G HN 0.492 nan 8.290 nan 0.000 0.542 497 K N 0.675 120.737 120.400 -0.564 0.000 2.057 497 K HA 0.143 4.459 4.320 -0.006 0.000 0.206 497 K C 2.903 179.326 176.600 -0.295 0.000 1.050 497 K CA 1.010 57.106 56.287 -0.318 0.000 0.935 497 K CB -0.195 32.284 32.500 -0.034 0.000 0.715 497 K HN 0.250 nan 8.250 nan 0.000 0.439 498 A N 1.533 124.190 122.820 -0.272 0.000 1.873 498 A HA -0.105 4.211 4.320 -0.006 0.000 0.215 498 A C 1.835 179.229 177.584 -0.318 0.000 1.186 498 A CA 1.103 53.006 52.037 -0.223 0.000 0.616 498 A CB -0.244 18.667 19.000 -0.149 0.000 0.823 498 A HN 0.077 nan 8.150 nan 0.000 0.442 499 R N -0.532 119.649 120.500 -0.531 0.000 2.357 499 R HA -0.010 4.327 4.340 -0.006 0.000 0.202 499 R C 1.321 177.221 176.300 -0.666 0.000 1.047 499 R CA 0.708 56.384 56.100 -0.707 0.000 1.034 499 R CB -1.213 28.329 30.300 -1.263 0.000 0.875 499 R HN 0.917 nan 8.270 nan 0.000 0.473 500 G N 0.423 108.937 108.800 -0.475 0.000 2.153 500 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.252 500 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.252 500 G C 0.552 175.411 174.900 -0.068 0.000 0.994 500 G CA 0.170 45.134 45.100 -0.227 0.000 0.698 500 G HN 0.277 nan 8.290 nan 0.000 0.521 501 F N -0.224 119.489 119.950 -0.396 0.000 2.325 501 F HA 0.354 4.877 4.527 -0.006 0.000 0.299 501 F C 1.341 177.048 175.800 -0.154 0.000 1.090 501 F CA 0.591 58.385 58.000 -0.345 0.000 1.392 501 F CB -0.592 38.078 39.000 -0.549 0.000 1.053 501 F HN 0.445 nan 8.300 nan 0.000 0.521 502 F N -2.817 117.220 119.950 0.145 0.000 2.719 502 F HA 0.612 5.136 4.527 -0.005 0.000 0.309 502 F C -0.615 175.204 175.800 0.032 0.000 1.138 502 F CA -2.230 55.816 58.000 0.077 0.000 0.943 502 F CB 0.747 39.793 39.000 0.077 0.000 1.304 502 F HN -0.434 nan 8.300 nan 0.000 0.445 503 K N 0.459 121.048 120.400 0.315 0.000 2.642 503 K HA 0.421 4.737 4.320 -0.006 0.000 0.273 503 K C 0.677 177.392 176.600 0.192 0.000 1.029 503 K CA -0.862 55.538 56.287 0.188 0.000 1.071 503 K CB 0.986 33.554 32.500 0.113 0.000 1.451 503 K HN 0.777 nan 8.250 nan 0.000 0.559 504 K N -0.275 120.190 120.400 0.107 0.000 2.361 504 K HA 0.028 4.344 4.320 -0.006 0.000 0.196 504 K C 1.014 177.637 176.600 0.038 0.000 1.039 504 K CA 0.936 57.266 56.287 0.071 0.000 1.001 504 K CB 0.195 32.725 32.500 0.050 0.000 0.795 504 K HN 0.660 nan 8.250 nan 0.000 0.495 505 G N 0.334 109.156 108.800 0.037 0.000 3.159 505 G HA2 0.020 3.976 3.960 -0.006 0.000 0.232 505 G HA3 0.020 3.976 3.960 -0.006 0.000 0.232 505 G C -0.152 174.747 174.900 -0.003 0.000 1.116 505 G CA -0.340 44.768 45.100 0.013 0.000 0.767 505 G HN 0.196 nan 8.290 nan 0.000 0.547 506 D N 0.260 120.661 120.400 0.001 0.000 2.362 506 D HA 0.195 4.831 4.640 -0.006 0.000 0.238 506 D C -0.281 175.963 176.300 -0.094 0.000 1.212 506 D CA 0.390 54.373 54.000 -0.027 0.000 0.902 506 D CB 2.436 43.245 40.800 0.015 0.000 1.180 506 D HN -0.162 nan 8.370 nan 0.000 0.445 507 V N 1.700 121.558 119.914 -0.093 0.000 2.483 507 V HA 0.326 4.443 4.120 -0.006 0.000 0.295 507 V C 0.164 176.163 176.094 -0.158 0.000 1.035 507 V CA -0.528 61.707 62.300 -0.109 0.000 0.896 507 V CB 2.081 33.865 31.823 -0.064 0.000 0.986 507 V HN 0.218 nan 8.190 nan 0.000 0.447 508 V N 5.923 125.728 119.914 -0.182 0.000 2.823 508 V HA 0.556 4.673 4.120 -0.006 0.000 0.312 508 V C -0.550 175.472 176.094 -0.120 0.000 1.072 508 V CA -0.608 61.573 62.300 -0.198 0.000 0.937 508 V CB 2.381 33.995 31.823 -0.348 0.000 1.013 508 V HN 0.678 nan 8.190 nan 0.000 0.430 509 I N 4.562 125.078 120.570 -0.091 0.000 2.336 509 I HA 0.462 4.628 4.170 -0.006 0.000 0.292 509 I C -0.795 175.297 176.117 -0.042 0.000 0.991 509 I CA -0.596 60.667 61.300 -0.063 0.000 1.227 509 I CB 1.842 39.804 38.000 -0.063 0.000 1.366 509 I HN 0.230 nan 8.210 nan 0.000 0.466 510 V N 7.792 127.688 119.914 -0.031 0.000 2.448 510 V HA 0.461 4.577 4.120 -0.006 0.000 0.295 510 V C -0.200 175.898 176.094 0.006 0.000 1.025 510 V CA -0.563 61.729 62.300 -0.014 0.000 0.859 510 V CB 1.972 33.781 31.823 -0.023 0.000 0.988 510 V HN 0.477 nan 8.190 nan 0.000 0.431 511 L N 5.390 126.625 121.223 0.019 0.000 2.333 511 L HA 0.851 5.188 4.340 -0.006 0.000 0.280 511 L C 0.205 177.099 176.870 0.040 0.000 1.004 511 L CA 0.016 54.880 54.840 0.039 0.000 0.820 511 L CB 2.169 44.259 42.059 0.052 0.000 1.247 511 L HN 0.935 nan 8.230 nan 0.000 0.416 512 T N -0.725 113.863 114.554 0.056 0.000 2.671 512 T HA 0.640 4.986 4.350 -0.006 0.000 0.300 512 T C -0.220 174.551 174.700 0.117 0.000 1.238 512 T CA -0.630 61.505 62.100 0.058 0.000 1.020 512 T CB 1.429 70.304 68.868 0.011 0.000 1.503 512 T HN 0.541 nan 8.240 nan 0.000 0.497 513 G N -0.434 108.488 108.800 0.203 0.000 2.356 513 G HA2 0.401 4.358 3.960 -0.006 0.000 0.298 513 G HA3 0.401 4.358 3.960 -0.006 0.000 0.298 513 G C 0.456 175.618 174.900 0.436 0.000 1.145 513 G CA -0.844 44.428 45.100 0.287 0.000 0.850 513 G HN 0.788 nan 8.290 nan 0.000 0.487 514 W N 3.255 124.609 121.300 0.090 0.000 2.333 514 W HA -0.021 4.639 4.660 -0.000 0.000 0.316 514 W C 0.324 176.963 176.519 0.201 0.000 1.215 514 W CA 0.679 58.086 57.345 0.104 0.000 1.278 514 W CB 0.305 29.757 29.460 -0.014 0.000 1.154 514 W HN 0.315 nan 8.180 nan 0.000 0.486 515 R N -0.354 120.122 120.500 -0.041 0.000 2.837 515 R HA 0.313 4.650 4.340 -0.006 0.000 0.271 515 R C -2.482 173.209 176.300 -1.015 0.000 0.993 515 R CA -2.249 53.524 56.100 -0.546 0.000 0.931 515 R CB 0.454 30.527 30.300 -0.379 0.000 1.206 515 R HN -0.221 nan 8.270 nan 0.000 0.474 516 P HA -0.042 nan 4.420 nan 0.000 0.264 516 P C 0.283 177.103 177.300 -0.800 0.000 1.183 516 P CA 0.591 62.562 63.100 -1.881 0.000 0.763 516 P CB 0.186 31.196 31.700 -1.151 0.000 0.807 517 G N 2.455 110.935 108.800 -0.532 0.000 2.363 517 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.286 517 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.286 517 G C 0.918 175.696 174.900 -0.203 0.000 0.975 517 G CA 0.283 45.233 45.100 -0.250 0.000 1.309 517 G HN 0.483 nan 8.290 nan 0.000 0.491 518 S N -0.878 114.723 115.700 -0.165 0.000 2.412 518 S HA 0.440 4.906 4.470 -0.006 0.000 0.223 518 S C 2.231 176.760 174.600 -0.119 0.000 1.048 518 S CA 1.779 59.893 58.200 -0.143 0.000 0.954 518 S CB 0.059 63.175 63.200 -0.139 0.000 0.840 518 S HN 2.197 nan 8.310 nan 0.000 0.503 519 G N 0.397 109.159 108.800 -0.063 0.000 2.797 519 G HA2 -0.041 3.915 3.960 -0.006 0.000 0.195 519 G HA3 -0.041 3.915 3.960 -0.006 0.000 0.195 519 G C -0.032 175.018 174.900 0.249 0.000 1.026 519 G CA -0.037 45.119 45.100 0.093 0.000 0.759 519 G HN 0.785 nan 8.290 nan 0.000 0.475 520 F N -0.286 119.687 119.950 0.038 0.000 2.807 520 F HA 0.633 5.155 4.527 -0.008 0.000 0.316 520 F C -0.083 175.756 175.800 0.064 0.000 1.162 520 F CA -0.587 57.433 58.000 0.034 0.000 0.910 520 F CB 0.495 39.505 39.000 0.017 0.000 1.314 520 F HN 0.361 nan 8.300 nan 0.000 0.454 521 T N 0.722 115.383 114.554 0.178 0.000 2.750 521 T HA 0.165 4.511 4.350 -0.006 0.000 0.286 521 T C 0.288 175.034 174.700 0.078 0.000 0.911 521 T CA -0.194 61.953 62.100 0.080 0.000 1.130 521 T CB -0.196 68.744 68.868 0.120 0.000 0.873 521 T HN 0.799 nan 8.240 nan 0.000 0.536 522 N N 1.744 120.328 118.700 -0.193 0.000 2.214 522 N HA 0.053 4.790 4.740 -0.006 0.000 0.214 522 N C -0.548 174.961 175.510 -0.002 0.000 1.132 522 N CA -0.542 52.418 53.050 -0.150 0.000 0.856 522 N CB 0.620 38.755 38.487 -0.587 0.000 1.020 522 N HN 0.477 nan 8.380 nan 0.000 0.509 523 T N 1.362 115.948 114.554 0.052 0.000 2.841 523 T HA 0.453 4.800 4.350 -0.006 0.000 0.283 523 T C -0.945 173.796 174.700 0.069 0.000 1.000 523 T CA -0.571 61.578 62.100 0.081 0.000 0.977 523 T CB 2.063 71.056 68.868 0.209 0.000 0.979 523 T HN 0.065 nan 8.240 nan 0.000 0.446 524 M N 3.794 123.420 119.600 0.043 0.000 2.271 524 M HA 0.498 4.974 4.480 -0.006 0.000 0.285 524 M C -1.696 174.612 176.300 0.013 0.000 1.059 524 M CA -0.472 54.844 55.300 0.026 0.000 0.940 524 M CB 1.875 34.483 32.600 0.013 0.000 1.636 524 M HN 0.703 nan 8.290 nan 0.000 0.460 525 R N 2.533 123.037 120.500 0.008 0.000 2.808 525 R HA 0.785 5.121 4.340 -0.006 0.000 0.272 525 R C -1.284 175.004 176.300 -0.020 0.000 0.995 525 R CA -1.116 54.983 56.100 -0.001 0.000 0.917 525 R CB 2.077 32.383 30.300 0.009 0.000 1.217 525 R HN 0.413 nan 8.270 nan 0.000 0.471 526 V N 2.351 122.250 119.914 -0.026 0.000 2.328 526 V HA 0.343 4.460 4.120 -0.006 0.000 0.278 526 V C -0.390 175.679 176.094 -0.041 0.000 1.021 526 V CA -0.584 61.693 62.300 -0.040 0.000 0.838 526 V CB 1.296 33.097 31.823 -0.036 0.000 0.999 526 V HN 0.460 nan 8.190 nan 0.000 0.447 527 V N 7.537 127.417 119.914 -0.057 0.000 2.680 527 V HA 0.563 4.679 4.120 -0.006 0.000 0.309 527 V C -2.414 173.628 176.094 -0.087 0.000 1.052 527 V CA -1.938 60.325 62.300 -0.061 0.000 0.908 527 V CB 2.760 34.547 31.823 -0.060 0.000 1.001 527 V HN 0.662 nan 8.190 nan 0.000 0.431 528 P HA 0.314 nan 4.420 nan 0.000 0.290 528 P C -0.525 176.720 177.300 -0.092 0.000 1.276 528 P CA -0.361 62.691 63.100 -0.080 0.000 0.808 528 P CB 1.448 33.120 31.700 -0.046 0.000 0.966 529 V N 6.074 125.913 119.914 -0.125 0.000 2.540 529 V HA 0.049 4.166 4.120 -0.006 0.000 0.297 529 V C -1.483 174.595 176.094 -0.027 0.000 1.024 529 V CA -0.425 61.809 62.300 -0.109 0.000 1.105 529 V CB -0.225 31.527 31.823 -0.118 0.000 0.938 529 V HN 0.622 nan 8.190 nan 0.000 0.482 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P CA 0.000 63.105 63.100 0.009 0.000 0.800 530 P CB 0.000 31.704 31.700 0.006 0.000 0.726