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 3hyw_1_E DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAIXIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.641 177.584 0.095 0.000 1.274 2 A CA 0.000 52.073 52.037 0.061 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 K N 1.160 121.640 120.400 0.133 0.000 2.126 3 K HA 0.354 4.674 4.320 -0.000 0.000 0.257 3 K C -0.406 176.354 176.600 0.267 0.000 1.007 3 K CA -0.201 56.212 56.287 0.210 0.000 0.928 3 K CB 0.892 33.554 32.500 0.269 0.000 1.013 3 K HN 0.825 nan 8.250 nan 0.000 0.473 4 H N 0.521 119.702 119.070 0.185 0.000 2.589 4 H HA 0.348 4.904 4.556 -0.000 0.000 0.335 4 H C -1.262 174.214 175.328 0.246 0.000 1.019 4 H CA -0.811 55.340 56.048 0.173 0.000 1.213 4 H CB 1.159 31.002 29.762 0.135 0.000 1.472 4 H HN 0.095 nan 8.280 nan 0.000 0.508 5 V N 6.320 126.355 119.914 0.202 0.000 2.417 5 V HA 0.152 4.272 4.120 -0.000 0.000 0.291 5 V C -0.106 175.937 176.094 -0.086 0.000 1.024 5 V CA -0.751 61.594 62.300 0.076 0.000 0.861 5 V CB 1.519 33.399 31.823 0.094 0.000 0.985 5 V HN 0.498 nan 8.190 nan 0.000 0.436 6 V N 6.882 126.696 119.914 -0.166 0.000 2.394 6 V HA 0.597 4.717 4.120 -0.000 0.000 0.282 6 V C -0.371 175.680 176.094 -0.072 0.000 1.031 6 V CA -0.097 62.129 62.300 -0.123 0.000 0.881 6 V CB 1.861 33.604 31.823 -0.134 0.000 0.982 6 V HN 0.643 nan 8.190 nan 0.000 0.451 7 V N 8.259 128.170 119.914 -0.004 0.000 2.398 7 V HA 0.493 4.612 4.120 -0.000 0.000 0.286 7 V C 0.025 176.132 176.094 0.021 0.000 1.026 7 V CA -0.458 61.848 62.300 0.009 0.000 0.868 7 V CB 1.545 33.390 31.823 0.036 0.000 0.982 7 V HN 0.750 nan 8.190 nan 0.000 0.443 8 I N 4.436 125.009 120.570 0.004 0.000 2.312 8 I HA 0.741 4.911 4.170 -0.000 0.000 0.290 8 I C 0.672 176.806 176.117 0.029 0.000 1.008 8 I CA -0.084 61.224 61.300 0.014 0.000 1.226 8 I CB 1.241 39.237 38.000 -0.007 0.000 1.371 8 I HN 0.868 nan 8.210 nan 0.000 0.468 9 G N 3.576 112.408 108.800 0.053 0.000 3.326 9 G HA2 0.063 4.023 3.960 -0.000 0.000 0.681 9 G HA3 0.063 4.023 3.960 -0.000 0.000 0.681 9 G C -0.126 174.827 174.900 0.087 0.000 1.255 9 G CA -0.562 44.571 45.100 0.056 0.000 0.976 9 G HN 0.974 nan 8.290 nan 0.000 0.563 10 G N 0.646 109.514 108.800 0.113 0.000 4.084 10 G HA2 0.683 4.643 3.960 -0.000 0.000 0.293 10 G HA3 0.683 4.643 3.960 -0.000 0.000 0.293 10 G C 0.769 175.785 174.900 0.193 0.000 1.303 10 G CA 0.848 46.033 45.100 0.142 0.000 1.289 10 G HN 1.259 nan 8.290 nan 0.000 0.609 11 G N -0.594 108.311 108.800 0.174 0.000 3.008 11 G HA2 0.364 4.324 3.960 -0.000 0.000 0.181 11 G HA3 0.364 4.324 3.960 -0.000 0.000 0.181 11 G C 1.097 176.212 174.900 0.357 0.000 1.309 11 G CA 0.083 45.337 45.100 0.257 0.000 1.009 11 G HN 0.030 nan 8.290 nan 0.000 0.584 12 V N 1.021 121.134 119.914 0.330 0.000 2.287 12 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 12 V C 3.054 179.222 176.094 0.123 0.000 1.053 12 V CA 2.696 65.166 62.300 0.283 0.000 1.027 12 V CB -1.106 30.792 31.823 0.124 0.000 0.646 12 V HN 0.768 nan 8.190 nan 0.000 0.447 13 G N -0.365 108.472 108.800 0.063 0.000 2.404 13 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.215 13 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.215 13 G C 1.621 176.520 174.900 -0.001 0.000 1.174 13 G CA 0.874 45.986 45.100 0.019 0.000 0.780 13 G HN 0.586 nan 8.290 nan 0.000 0.537 14 G N 1.099 109.907 108.800 0.013 0.000 2.404 14 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.215 14 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.215 14 G C 1.690 176.553 174.900 -0.061 0.000 1.174 14 G CA 0.854 45.954 45.100 -0.000 0.000 0.780 14 G HN 0.282 nan 8.290 nan 0.000 0.537 15 I N 1.931 122.426 120.570 -0.125 0.000 2.179 15 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 15 I C 3.287 179.098 176.117 -0.509 0.000 1.088 15 I CA 1.368 62.418 61.300 -0.416 0.000 1.357 15 I CB -1.291 36.363 38.000 -0.576 0.000 1.051 15 I HN 0.268 nan 8.210 nan 0.000 0.409 16 A N 0.530 123.184 122.820 -0.278 0.000 1.902 16 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 16 A C 2.421 179.936 177.584 -0.115 0.000 1.181 16 A CA 2.475 54.400 52.037 -0.185 0.000 0.623 16 A CB -1.061 17.910 19.000 -0.048 0.000 0.818 16 A HN 0.445 nan 8.150 nan 0.000 0.443 17 T N 0.331 114.832 114.554 -0.089 0.000 2.737 17 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 17 T C 2.250 176.919 174.700 -0.051 0.000 1.038 17 T CA 1.502 63.558 62.100 -0.074 0.000 1.144 17 T CB -0.512 68.317 68.868 -0.064 0.000 0.866 17 T HN 0.589 nan 8.240 nan 0.000 0.434 18 A N 0.827 123.635 122.820 -0.020 0.000 1.908 18 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 18 A C 2.121 179.795 177.584 0.149 0.000 1.181 18 A CA 1.416 53.492 52.037 0.065 0.000 0.627 18 A CB -0.987 18.078 19.000 0.110 0.000 0.818 18 A HN 0.481 nan 8.150 nan 0.000 0.445 19 Y N 0.521 120.741 120.300 -0.133 0.000 2.200 19 Y HA -0.116 4.433 4.550 -0.000 0.000 0.290 19 Y C 2.531 178.315 175.900 -0.192 0.000 1.137 19 Y CA 0.641 58.620 58.100 -0.203 0.000 1.163 19 Y CB -0.842 37.441 38.460 -0.295 0.000 0.988 19 Y HN 0.336 nan 8.280 nan 0.000 0.518 20 N N 0.300 118.996 118.700 -0.006 0.000 2.069 20 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 20 N C 2.015 177.444 175.510 -0.135 0.000 1.031 20 N CA 1.289 54.282 53.050 -0.094 0.000 0.852 20 N CB -0.569 37.850 38.487 -0.114 0.000 1.018 20 N HN 0.314 nan 8.380 nan 0.000 0.423 21 L N 0.725 121.879 121.223 -0.114 0.000 2.046 21 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 21 L C 2.610 179.425 176.870 -0.091 0.000 1.077 21 L CA 1.014 55.779 54.840 -0.123 0.000 0.747 21 L CB -0.275 41.727 42.059 -0.095 0.000 0.896 21 L HN 0.096 nan 8.230 nan 0.000 0.432 22 R N 0.825 121.289 120.500 -0.061 0.000 2.081 22 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 22 R C 1.789 178.034 176.300 -0.093 0.000 1.131 22 R CA 2.009 58.072 56.100 -0.062 0.000 0.960 22 R CB -0.612 29.650 30.300 -0.063 0.000 0.856 22 R HN 0.371 nan 8.270 nan 0.000 0.436 23 N N -0.597 118.030 118.700 -0.122 0.000 2.270 23 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 23 N C 1.058 176.506 175.510 -0.103 0.000 1.016 23 N CA 0.898 53.876 53.050 -0.121 0.000 0.870 23 N CB -0.052 38.354 38.487 -0.135 0.000 0.979 23 N HN 0.067 nan 8.380 nan 0.000 0.431 24 L N -0.230 120.917 121.223 -0.128 0.000 2.156 24 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 24 L C 0.559 177.373 176.870 -0.092 0.000 1.095 24 L CA 1.389 56.147 54.840 -0.137 0.000 0.770 24 L CB -0.178 41.743 42.059 -0.230 0.000 0.914 24 L HN 0.232 nan 8.230 nan 0.000 0.439 25 M N -1.146 118.406 119.600 -0.080 0.000 2.032 25 M HA 0.234 4.714 4.480 -0.000 0.000 0.221 25 M C -1.969 174.311 176.300 -0.033 0.000 0.941 25 M CA -1.292 53.977 55.300 -0.051 0.000 0.895 25 M CB 1.556 34.122 32.600 -0.057 0.000 2.146 25 M HN -0.178 nan 8.290 nan 0.000 0.366 26 P HA -0.155 nan 4.420 nan 0.000 0.219 26 P C 0.510 177.807 177.300 -0.005 0.000 1.146 26 P CA 1.313 64.402 63.100 -0.019 0.000 0.808 26 P CB 0.007 31.695 31.700 -0.019 0.000 0.779 27 D N -1.488 118.912 120.400 -0.000 0.000 2.347 27 D HA -0.044 4.596 4.640 -0.000 0.000 0.213 27 D C 0.891 177.204 176.300 0.022 0.000 0.985 27 D CA 0.087 54.093 54.000 0.010 0.000 0.879 27 D CB -0.597 40.210 40.800 0.012 0.000 0.919 27 D HN 0.195 nan 8.370 nan 0.000 0.526 28 L N 1.083 122.320 121.223 0.023 0.000 2.453 28 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 28 L C 0.509 177.418 176.870 0.065 0.000 1.182 28 L CA -0.195 54.672 54.840 0.047 0.000 0.858 28 L CB 0.795 42.870 42.059 0.027 0.000 1.120 28 L HN -0.139 nan 8.230 nan 0.000 0.474 29 K N 5.103 125.563 120.400 0.100 0.000 2.297 29 K HA 0.471 4.791 4.320 -0.000 0.000 0.286 29 K C -1.069 175.676 176.600 0.240 0.000 1.053 29 K CA -0.287 56.067 56.287 0.112 0.000 0.940 29 K CB 0.593 33.103 32.500 0.017 0.000 1.019 29 K HN 0.477 nan 8.250 nan 0.000 0.475 30 I N 3.326 124.016 120.570 0.200 0.000 2.499 30 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 30 I C -0.748 175.508 176.117 0.232 0.000 1.048 30 I CA -0.709 60.721 61.300 0.217 0.000 1.062 30 I CB 2.399 40.482 38.000 0.137 0.000 1.238 30 I HN 0.520 nan 8.210 nan 0.000 0.426 31 T N 6.825 121.543 114.554 0.273 0.000 2.792 31 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 31 T C -0.648 174.155 174.700 0.172 0.000 0.990 31 T CA -0.406 61.840 62.100 0.244 0.000 0.960 31 T CB 1.649 70.723 68.868 0.342 0.000 0.939 31 T HN 0.328 nan 8.240 nan 0.000 0.439 32 L N 4.733 126.077 121.223 0.201 0.000 2.305 32 L HA 0.632 4.971 4.340 -0.000 0.000 0.284 32 L C -1.041 175.942 176.870 0.189 0.000 1.013 32 L CA -0.748 54.219 54.840 0.212 0.000 0.819 32 L CB 0.539 42.768 42.059 0.284 0.000 1.227 32 L HN 0.632 nan 8.230 nan 0.000 0.417 33 I N 4.128 124.757 120.570 0.099 0.000 2.321 33 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 33 I C -0.081 176.071 176.117 0.058 0.000 0.998 33 I CA -0.166 61.141 61.300 0.013 0.000 1.227 33 I CB 1.640 39.637 38.000 -0.004 0.000 1.368 33 I HN 0.525 nan 8.210 nan 0.000 0.466 34 S N 3.388 119.106 115.700 0.029 0.000 2.546 34 S HA 0.213 4.683 4.470 -0.000 0.000 0.272 34 S C 0.261 174.877 174.600 0.027 0.000 1.140 34 S CA -0.761 57.498 58.200 0.098 0.000 0.920 34 S CB 1.329 64.696 63.200 0.279 0.000 1.083 34 S HN 0.747 nan 8.310 nan 0.000 0.476 35 D N 3.013 123.421 120.400 0.013 0.000 2.224 35 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 35 D C 0.424 176.732 176.300 0.013 0.000 0.965 35 D CA 0.700 54.698 54.000 -0.003 0.000 0.852 35 D CB 0.005 40.800 40.800 -0.008 0.000 0.947 35 D HN 0.341 nan 8.370 nan 0.000 0.494 36 R N 1.019 121.516 120.500 -0.005 0.000 2.297 36 R HA 0.246 4.586 4.340 -0.000 0.000 0.308 36 R C -1.678 174.667 176.300 0.075 0.000 1.029 36 R CA -1.545 54.507 56.100 -0.079 0.000 0.929 36 R CB 1.400 31.456 30.300 -0.407 0.000 1.046 36 R HN 0.037 nan 8.270 nan 0.000 0.461 37 P HA -0.088 nan 4.420 nan 0.000 0.242 37 P C -0.938 176.540 177.300 0.297 0.000 1.197 37 P CA 0.927 64.239 63.100 0.354 0.000 0.765 37 P CB 0.068 31.966 31.700 0.330 0.000 0.936 38 Y N -2.518 117.902 120.300 0.200 0.000 2.545 38 Y HA 0.637 5.187 4.550 -0.000 0.000 0.348 38 Y C -0.791 175.214 175.900 0.176 0.000 1.002 38 Y CA -2.690 55.506 58.100 0.159 0.000 1.039 38 Y CB 0.445 39.023 38.460 0.197 0.000 1.271 38 Y HN -0.280 nan 8.280 nan 0.000 0.467 39 F N 2.711 122.762 119.950 0.168 0.000 2.456 39 F HA 0.703 5.230 4.527 -0.000 0.000 0.358 39 F C 0.273 176.310 175.800 0.394 0.000 1.095 39 F CA -0.326 57.769 58.000 0.158 0.000 1.216 39 F CB 0.757 39.810 39.000 0.088 0.000 1.125 39 F HN 0.839 nan 8.300 nan 0.000 0.549 40 G N 5.910 114.409 108.800 -0.501 0.000 2.417 40 G HA2 0.331 4.291 3.960 -0.000 0.000 0.320 40 G HA3 0.331 4.291 3.960 -0.000 0.000 0.320 40 G C -1.614 172.806 174.900 -0.799 0.000 1.204 40 G CA -0.615 44.406 45.100 -0.133 0.000 0.923 40 G HN 0.678 nan 8.290 nan 0.000 0.466 41 F N 4.029 123.646 119.950 -0.555 0.000 2.600 41 F HA 0.217 4.744 4.527 -0.000 0.000 0.345 41 F C 1.871 177.235 175.800 -0.727 0.000 1.271 41 F CA -0.451 57.285 58.000 -0.440 0.000 1.138 41 F CB -0.008 38.976 39.000 -0.026 0.000 1.449 41 F HN 0.474 nan 8.300 nan 0.000 0.645 42 T N 4.492 118.260 114.554 -1.310 0.000 2.685 42 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 42 T C -0.659 173.415 174.700 -1.042 0.000 1.034 42 T CA 1.653 62.788 62.100 -1.608 0.000 1.149 42 T CB -1.087 67.281 68.868 -0.833 0.000 0.860 42 T HN 0.379 nan 8.240 nan 0.000 0.449 43 P HA 0.102 nan 4.420 nan 0.000 0.223 43 P C 0.851 178.094 177.300 -0.095 0.000 1.144 43 P CA 0.877 63.665 63.100 -0.521 0.000 0.783 43 P CB -0.169 31.145 31.700 -0.644 0.000 0.771 44 A N -2.447 120.335 122.820 -0.063 0.000 2.423 44 A HA 0.147 4.466 4.320 -0.000 0.000 0.246 44 A C 1.200 179.105 177.584 0.534 0.000 1.278 44 A CA -0.139 52.090 52.037 0.320 0.000 0.903 44 A CB -1.020 18.179 19.000 0.332 0.000 0.997 44 A HN -0.032 nan 8.150 nan 0.000 0.510 45 F N 0.780 120.866 119.950 0.226 0.000 2.206 45 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 45 F C -0.524 175.399 175.800 0.206 0.000 1.090 45 F CA 0.506 58.623 58.000 0.194 0.000 1.323 45 F CB -1.922 37.151 39.000 0.123 0.000 1.028 45 F HN 0.188 nan 8.300 nan 0.000 0.492 46 P HA -0.140 nan 4.420 nan 0.000 0.215 46 P C 1.164 178.556 177.300 0.155 0.000 1.153 46 P CA 1.826 65.087 63.100 0.268 0.000 0.853 46 P CB -0.178 31.624 31.700 0.171 0.000 0.788 47 H N -1.321 117.887 119.070 0.229 0.000 2.353 47 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 47 H C 1.853 177.294 175.328 0.188 0.000 1.090 47 H CA 1.007 57.185 56.048 0.218 0.000 1.327 47 H CB -1.252 28.733 29.762 0.372 0.000 1.383 47 H HN 0.011 nan 8.280 nan 0.000 0.508 48 L N 0.692 122.145 121.223 0.384 0.000 2.017 48 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 48 L C 2.403 179.385 176.870 0.186 0.000 1.073 48 L CA 1.789 56.801 54.840 0.287 0.000 0.745 48 L CB -0.939 41.299 42.059 0.299 0.000 0.894 48 L HN 0.284 nan 8.230 nan 0.000 0.432 49 A N -1.040 121.890 122.820 0.182 0.000 1.940 49 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 49 A C 2.113 179.773 177.584 0.128 0.000 1.176 49 A CA 2.018 54.160 52.037 0.175 0.000 0.631 49 A CB -0.555 18.586 19.000 0.235 0.000 0.814 49 A HN 0.484 nan 8.150 nan 0.000 0.446 50 M N -1.275 118.293 119.600 -0.055 0.000 2.659 50 M HA 0.087 4.567 4.480 -0.000 0.000 0.243 50 M C 1.514 177.647 176.300 -0.279 0.000 1.111 50 M CA 0.816 55.854 55.300 -0.437 0.000 1.070 50 M CB -1.245 30.535 32.600 -1.366 0.000 1.525 50 M HN 0.799 nan 8.290 nan 0.000 0.517 51 G N -0.759 108.051 108.800 0.016 0.000 2.160 51 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.251 51 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.251 51 G C 0.211 175.353 174.900 0.403 0.000 1.008 51 G CA 0.222 45.440 45.100 0.196 0.000 0.724 51 G HN 0.548 nan 8.290 nan 0.000 0.514 52 W N -0.004 121.422 121.300 0.210 0.000 3.278 52 W HA 0.459 5.119 4.660 -0.000 0.000 0.308 52 W C 1.036 177.678 176.519 0.205 0.000 1.253 52 W CA -0.469 57.002 57.345 0.209 0.000 1.759 52 W CB 0.028 29.639 29.460 0.250 0.000 1.093 52 W HN 0.113 nan 8.180 nan 0.000 0.648 53 R N 0.349 121.089 120.500 0.400 0.000 2.795 53 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 53 R C -0.316 176.124 176.300 0.234 0.000 0.981 53 R CA -1.035 55.239 56.100 0.289 0.000 0.917 53 R CB 1.834 32.310 30.300 0.293 0.000 1.202 53 R HN -0.117 nan 8.270 nan 0.000 0.469 54 K N 1.135 121.646 120.400 0.184 0.000 2.143 54 K HA 0.201 4.521 4.320 -0.000 0.000 0.272 54 K C 0.958 177.663 176.600 0.175 0.000 1.001 54 K CA -0.330 56.059 56.287 0.170 0.000 0.915 54 K CB 0.950 33.527 32.500 0.129 0.000 1.047 54 K HN 0.434 nan 8.250 nan 0.000 0.458 55 F N 2.732 122.711 119.950 0.047 0.000 2.120 55 F HA -0.266 4.260 4.527 -0.000 0.000 0.300 55 F C 1.370 177.170 175.800 0.000 0.000 1.095 55 F CA 1.832 59.835 58.000 0.004 0.000 1.249 55 F CB 0.242 39.197 39.000 -0.074 0.000 0.995 55 F HN 0.644 nan 8.300 nan 0.000 0.480 56 E N 0.169 120.324 120.200 -0.075 0.000 2.204 56 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 56 E C 1.631 178.148 176.600 -0.137 0.000 0.990 56 E CA 1.456 57.766 56.400 -0.150 0.000 0.821 56 E CB -0.434 29.274 29.700 0.013 0.000 0.750 56 E HN 0.487 nan 8.360 nan 0.000 0.477 57 D N 0.084 120.448 120.400 -0.060 0.000 2.323 57 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 57 D C 1.402 177.688 176.300 -0.023 0.000 0.973 57 D CA 0.646 54.634 54.000 -0.019 0.000 0.874 57 D CB 0.246 41.065 40.800 0.031 0.000 0.930 57 D HN 0.405 nan 8.370 nan 0.000 0.521 58 I N -1.971 118.569 120.570 -0.050 0.000 3.856 58 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 58 I C -0.187 175.930 176.117 -0.000 0.000 1.546 58 I CA -0.457 60.868 61.300 0.043 0.000 1.132 58 I CB 0.446 38.564 38.000 0.197 0.000 1.157 58 I HN -0.261 nan 8.210 nan 0.000 0.440 59 S N -0.060 115.539 115.700 -0.169 0.000 2.588 59 S HA 0.827 5.297 4.470 -0.000 0.000 0.275 59 S C -0.773 173.822 174.600 -0.008 0.000 1.130 59 S CA -0.678 57.425 58.200 -0.162 0.000 0.855 59 S CB 2.527 65.246 63.200 -0.803 0.000 1.116 59 S HN 0.003 nan 8.310 nan 0.000 0.472 60 V N 1.992 122.014 119.914 0.180 0.000 2.488 60 V HA 0.457 4.576 4.120 -0.000 0.000 0.293 60 V C -2.793 173.406 176.094 0.174 0.000 1.027 60 V CA -1.869 60.524 62.300 0.156 0.000 0.862 60 V CB 1.503 33.432 31.823 0.177 0.000 1.008 60 V HN 0.777 nan 8.190 nan 0.000 0.428 61 P HA 0.211 nan 4.420 nan 0.000 0.264 61 P C 0.613 177.915 177.300 0.003 0.000 1.193 61 P CA 0.265 63.431 63.100 0.110 0.000 0.763 61 P CB 0.762 32.516 31.700 0.089 0.000 0.810 62 L N 2.693 123.846 121.223 -0.117 0.000 2.298 62 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 62 L C 2.322 178.942 176.870 -0.416 0.000 1.084 62 L CA 0.877 55.477 54.840 -0.402 0.000 0.816 62 L CB -0.686 40.848 42.059 -0.875 0.000 0.967 62 L HN 0.356 nan 8.230 nan 0.000 0.460 63 A N 1.426 124.145 122.820 -0.168 0.000 1.892 63 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 63 A C -0.103 177.503 177.584 0.036 0.000 1.188 63 A CA 1.892 54.011 52.037 0.137 0.000 0.631 63 A CB -1.842 17.322 19.000 0.272 0.000 0.822 63 A HN 0.300 nan 8.150 nan 0.000 0.447 64 P HA 0.006 nan 4.420 nan 0.000 0.229 64 P C 1.315 178.546 177.300 -0.114 0.000 1.160 64 P CA 0.469 63.545 63.100 -0.041 0.000 0.777 64 P CB 0.101 31.786 31.700 -0.026 0.000 0.814 65 L N -1.293 119.843 121.223 -0.144 0.000 2.189 65 L HA 0.131 4.471 4.340 -0.000 0.000 0.199 65 L C 2.074 178.722 176.870 -0.370 0.000 1.074 65 L CA 1.330 56.028 54.840 -0.235 0.000 0.783 65 L CB -1.124 40.861 42.059 -0.122 0.000 0.955 65 L HN -0.219 nan 8.230 nan 0.000 0.460 66 L N 0.206 121.309 121.223 -0.199 0.000 2.131 66 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 66 L C -0.396 176.383 176.870 -0.152 0.000 1.092 66 L CA 0.975 55.755 54.840 -0.100 0.000 0.759 66 L CB -1.785 40.288 42.059 0.023 0.000 0.903 66 L HN 0.255 nan 8.230 nan 0.000 0.435 67 P HA -0.183 nan 4.420 nan 0.000 0.221 67 P C 1.198 178.358 177.300 -0.234 0.000 1.145 67 P CA 1.288 64.314 63.100 -0.122 0.000 0.795 67 P CB -0.015 31.637 31.700 -0.080 0.000 0.775 68 K N -1.455 118.666 120.400 -0.466 0.000 2.211 68 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 68 K C 0.570 176.842 176.600 -0.546 0.000 1.050 68 K CA 1.079 57.009 56.287 -0.596 0.000 0.945 68 K CB -0.316 31.669 32.500 -0.859 0.000 0.732 68 K HN 0.229 nan 8.250 nan 0.000 0.451 69 F N 0.861 120.721 119.950 -0.150 0.000 2.684 69 F HA 0.256 4.783 4.527 -0.000 0.000 0.298 69 F C -0.094 175.638 175.800 -0.114 0.000 1.120 69 F CA -1.066 56.821 58.000 -0.188 0.000 1.332 69 F CB -0.581 38.210 39.000 -0.347 0.000 0.986 69 F HN -0.066 nan 8.300 nan 0.000 0.524 70 N N 1.201 119.903 118.700 0.003 0.000 2.721 70 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 70 N C -0.501 175.042 175.510 0.054 0.000 1.072 70 N CA 0.664 53.723 53.050 0.015 0.000 0.710 70 N CB -1.531 36.964 38.487 0.014 0.000 0.993 70 N HN 0.391 nan 8.380 nan 0.000 0.547 71 I N 0.652 121.269 120.570 0.078 0.000 2.339 71 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 71 I C 0.903 177.100 176.117 0.134 0.000 0.994 71 I CA -0.570 60.806 61.300 0.128 0.000 1.191 71 I CB 1.541 39.656 38.000 0.191 0.000 1.343 71 I HN 0.015 nan 8.210 nan 0.000 0.458 72 E N 6.976 127.262 120.200 0.143 0.000 2.257 72 E HA 0.140 4.490 4.350 -0.000 0.000 0.278 72 E C -1.481 175.258 176.600 0.231 0.000 1.049 72 E CA -0.303 56.187 56.400 0.149 0.000 0.876 72 E CB 0.780 30.546 29.700 0.110 0.000 1.035 72 E HN 0.482 nan 8.360 nan 0.000 0.419 73 F N 6.113 126.095 119.950 0.053 0.000 2.411 73 F HA 0.409 4.936 4.527 -0.000 0.000 0.352 73 F C -0.939 174.890 175.800 0.049 0.000 1.123 73 F CA -1.239 56.795 58.000 0.057 0.000 1.044 73 F CB 0.864 39.897 39.000 0.055 0.000 1.135 73 F HN 0.467 nan 8.300 nan 0.000 0.461 74 I N 6.724 126.973 120.570 -0.535 0.000 2.382 74 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 74 I C -0.778 174.843 176.117 -0.827 0.000 1.007 74 I CA -0.353 60.624 61.300 -0.539 0.000 1.142 74 I CB 0.912 38.788 38.000 -0.205 0.000 1.289 74 I HN 0.595 nan 8.210 nan 0.000 0.453 75 N N 6.800 125.012 118.700 -0.814 0.000 2.971 75 N HA 0.197 4.936 4.740 -0.000 0.000 0.294 75 N C -1.026 174.349 175.510 -0.225 0.000 1.210 75 N CA 0.339 53.069 53.050 -0.532 0.000 1.157 75 N CB -0.021 38.324 38.487 -0.237 0.000 1.450 75 N HN 0.651 nan 8.380 nan 0.000 0.527 76 E N 0.284 120.368 120.200 -0.194 0.000 2.390 76 E HA 0.167 4.517 4.350 -0.000 0.000 0.277 76 E C -1.097 175.465 176.600 -0.064 0.000 0.939 76 E CA -0.918 55.423 56.400 -0.098 0.000 0.769 76 E CB 2.026 31.674 29.700 -0.087 0.000 1.251 76 E HN 0.200 nan 8.360 nan 0.000 0.450 77 K N 1.224 121.603 120.400 -0.036 0.000 2.297 77 K HA 0.388 4.708 4.320 -0.000 0.000 0.286 77 K C -0.647 175.942 176.600 -0.018 0.000 1.053 77 K CA -0.189 56.085 56.287 -0.021 0.000 0.940 77 K CB 0.790 33.282 32.500 -0.012 0.000 1.019 77 K HN 0.538 nan 8.250 nan 0.000 0.475 78 A N 4.019 126.831 122.820 -0.013 0.000 2.454 78 A HA 0.035 4.355 4.320 -0.000 0.000 0.260 78 A C 0.758 178.340 177.584 -0.004 0.000 1.106 78 A CA -0.086 51.947 52.037 -0.007 0.000 0.780 78 A CB 0.403 19.401 19.000 -0.004 0.000 1.044 78 A HN 1.072 nan 8.150 nan 0.000 0.498 79 E N 1.682 121.881 120.200 -0.002 0.000 2.099 79 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 79 E C 0.508 177.108 176.600 0.001 0.000 0.962 79 E CA 0.993 57.392 56.400 -0.001 0.000 0.826 79 E CB 0.215 29.914 29.700 -0.001 0.000 0.788 79 E HN 0.812 nan 8.360 nan 0.000 0.461 80 S N -0.525 115.176 115.700 0.003 0.000 2.564 80 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 80 S C -0.761 173.845 174.600 0.009 0.000 1.124 80 S CA -0.981 57.220 58.200 0.003 0.000 0.869 80 S CB 1.567 64.767 63.200 0.000 0.000 1.105 80 S HN 0.139 nan 8.310 nan 0.000 0.472 81 I N 1.813 122.386 120.570 0.004 0.000 2.436 81 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 81 I C -1.083 175.027 176.117 -0.013 0.000 1.010 81 I CA -0.412 60.897 61.300 0.015 0.000 1.098 81 I CB 1.863 39.864 38.000 0.002 0.000 1.266 81 I HN 0.669 nan 8.210 nan 0.000 0.434 82 D N 8.807 129.202 120.400 -0.009 0.000 2.454 82 D HA 0.273 4.913 4.640 -0.000 0.000 0.225 82 D C -1.790 174.443 176.300 -0.113 0.000 1.081 82 D CA -2.202 51.761 54.000 -0.061 0.000 0.864 82 D CB 1.872 42.641 40.800 -0.052 0.000 1.040 82 D HN 0.196 nan 8.370 nan 0.000 0.517 83 P HA -0.020 nan 4.420 nan 0.000 0.222 83 P C 0.682 177.747 177.300 -0.391 0.000 1.153 83 P CA 0.555 63.373 63.100 -0.470 0.000 0.798 83 P CB 0.823 31.821 31.700 -1.169 0.000 0.796 84 D N 0.006 120.279 120.400 -0.211 0.000 2.234 84 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 84 D C 1.760 178.025 176.300 -0.059 0.000 0.962 84 D CA 0.899 54.891 54.000 -0.014 0.000 0.855 84 D CB 0.103 40.934 40.800 0.053 0.000 0.951 84 D HN 0.149 nan 8.370 nan 0.000 0.500 85 A N 0.553 123.306 122.820 -0.112 0.000 2.238 85 A HA 0.006 4.326 4.320 -0.000 0.000 0.210 85 A C 0.459 177.894 177.584 -0.249 0.000 1.179 85 A CA -0.043 51.915 52.037 -0.132 0.000 0.827 85 A CB 0.087 19.027 19.000 -0.099 0.000 0.856 85 A HN 0.044 nan 8.150 nan 0.000 0.488 86 N N 0.466 118.939 118.700 -0.377 0.000 2.738 86 N HA -0.113 4.627 4.740 -0.000 0.000 0.249 86 N C -0.658 174.246 175.510 -1.009 0.000 1.047 86 N CA 1.591 54.080 53.050 -0.936 0.000 0.707 86 N CB -1.729 36.277 38.487 -0.801 0.000 0.937 86 N HN 0.500 nan 8.380 nan 0.000 0.545 87 T N -1.151 113.153 114.554 -0.417 0.000 2.906 87 T HA 0.697 5.047 4.350 -0.000 0.000 0.295 87 T C 0.030 174.809 174.700 0.132 0.000 1.061 87 T CA -0.585 61.450 62.100 -0.109 0.000 1.000 87 T CB 2.872 71.693 68.868 -0.079 0.000 1.103 87 T HN -0.108 nan 8.240 nan 0.000 0.486 88 V N 1.985 121.990 119.914 0.152 0.000 2.604 88 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 88 V C -0.275 175.853 176.094 0.056 0.000 1.043 88 V CA -0.718 61.649 62.300 0.112 0.000 0.888 88 V CB 2.200 34.089 31.823 0.111 0.000 0.995 88 V HN 1.051 nan 8.190 nan 0.000 0.429 89 T N 2.702 117.275 114.554 0.032 0.000 2.792 89 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 89 T C 0.219 174.925 174.700 0.009 0.000 0.990 89 T CA -0.481 61.629 62.100 0.017 0.000 0.960 89 T CB 1.483 70.356 68.868 0.009 0.000 0.939 89 T HN 0.917 nan 8.240 nan 0.000 0.439 90 T N 0.665 115.220 114.554 0.003 0.000 2.788 90 T HA 0.238 4.587 4.350 -0.000 0.000 0.280 90 T C 1.361 176.056 174.700 -0.008 0.000 0.984 90 T CA -0.628 61.468 62.100 -0.007 0.000 0.972 90 T CB 0.925 69.782 68.868 -0.018 0.000 1.039 90 T HN 0.559 nan 8.240 nan 0.000 0.530 91 Q N 0.084 119.877 119.800 -0.012 0.000 2.170 91 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 91 Q C 2.351 178.346 176.000 -0.009 0.000 0.976 91 Q CA 1.773 57.571 55.803 -0.009 0.000 0.858 91 Q CB -0.314 28.417 28.738 -0.010 0.000 0.907 91 Q HN 0.904 nan 8.270 nan 0.000 0.433 92 S N -1.957 113.736 115.700 -0.012 0.000 2.371 92 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 92 S C 1.400 175.996 174.600 -0.007 0.000 1.029 92 S CA 0.886 59.080 58.200 -0.010 0.000 0.978 92 S CB 0.379 63.571 63.200 -0.013 0.000 0.833 92 S HN 0.555 nan 8.310 nan 0.000 0.466 93 G N 0.308 109.105 108.800 -0.006 0.000 2.276 93 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.177 93 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.177 93 G C -0.426 174.473 174.900 -0.001 0.000 1.017 93 G CA -0.647 44.451 45.100 -0.003 0.000 0.750 93 G HN 0.287 nan 8.290 nan 0.000 0.506 94 K N 1.761 122.161 120.400 -0.001 0.000 2.378 94 K HA 0.233 4.553 4.320 -0.000 0.000 0.288 94 K C 0.291 176.899 176.600 0.013 0.000 1.057 94 K CA 0.115 56.405 56.287 0.005 0.000 0.971 94 K CB 0.865 33.366 32.500 0.002 0.000 0.975 94 K HN 0.312 nan 8.250 nan 0.000 0.475 95 K N 3.841 124.250 120.400 0.015 0.000 2.284 95 K HA 0.252 4.572 4.320 -0.000 0.000 0.287 95 K C -0.055 176.568 176.600 0.038 0.000 1.081 95 K CA -0.554 55.746 56.287 0.020 0.000 0.910 95 K CB 0.437 32.942 32.500 0.008 0.000 1.088 95 K HN 0.322 nan 8.250 nan 0.000 0.478 96 I N 2.932 123.538 120.570 0.061 0.000 2.330 96 I HA 0.096 4.266 4.170 -0.000 0.000 0.289 96 I C 0.378 176.558 176.117 0.106 0.000 1.001 96 I CA -0.304 61.059 61.300 0.104 0.000 1.193 96 I CB 1.202 39.277 38.000 0.125 0.000 1.345 96 I HN 0.388 nan 8.210 nan 0.000 0.461 97 E N 5.867 126.125 120.200 0.097 0.000 2.354 97 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 97 E C -1.303 175.347 176.600 0.083 0.000 1.036 97 E CA -0.330 56.082 56.400 0.020 0.000 0.876 97 E CB 1.034 30.742 29.700 0.013 0.000 1.009 97 E HN 0.552 nan 8.360 nan 0.000 0.416 98 Y N -0.650 119.625 120.300 -0.041 0.000 2.512 98 Y HA 0.382 4.932 4.550 -0.000 0.000 0.348 98 Y C -0.049 175.810 175.900 -0.067 0.000 0.990 98 Y CA -1.039 56.988 58.100 -0.121 0.000 1.033 98 Y CB 1.166 39.532 38.460 -0.157 0.000 1.259 98 Y HN 0.276 nan 8.280 nan 0.000 0.461 99 D N 1.007 121.505 120.400 0.163 0.000 2.201 99 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 99 D C -0.606 175.596 176.300 -0.163 0.000 0.961 99 D CA 1.518 55.502 54.000 -0.027 0.000 0.861 99 D CB 0.170 40.983 40.800 0.022 0.000 0.997 99 D HN 0.521 nan 8.370 nan 0.000 0.486 100 Y N -0.320 120.165 120.300 0.308 0.000 2.462 100 Y HA 0.475 5.025 4.550 -0.000 0.000 0.346 100 Y C -0.528 175.340 175.900 -0.054 0.000 0.976 100 Y CA -1.239 56.998 58.100 0.228 0.000 1.044 100 Y CB 2.133 40.699 38.460 0.176 0.000 1.230 100 Y HN -0.260 nan 8.280 nan 0.000 0.455 101 L N 3.046 124.208 121.223 -0.102 0.000 2.362 101 L HA 0.825 5.164 4.340 -0.000 0.000 0.275 101 L C -1.618 175.235 176.870 -0.028 0.000 0.998 101 L CA -0.741 53.841 54.840 -0.430 0.000 0.820 101 L CB 1.771 43.155 42.059 -1.124 0.000 1.270 101 L HN 0.443 nan 8.230 nan 0.000 0.415 102 V N 6.562 126.458 119.914 -0.030 0.000 2.378 102 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 102 V C -0.016 176.086 176.094 0.013 0.000 1.016 102 V CA -0.404 61.930 62.300 0.057 0.000 0.840 102 V CB 1.449 33.295 31.823 0.038 0.000 0.994 102 V HN 0.601 nan 8.190 nan 0.000 0.431 103 I N 4.245 124.838 120.570 0.039 0.000 2.304 103 I HA 0.648 4.818 4.170 -0.000 0.000 0.291 103 I C 0.560 176.703 176.117 0.043 0.000 1.018 103 I CA -0.106 61.208 61.300 0.022 0.000 1.260 103 I CB 1.458 39.468 38.000 0.017 0.000 1.390 103 I HN 0.686 nan 8.210 nan 0.000 0.475 104 A N 3.494 126.330 122.820 0.027 0.000 3.415 104 A HA 0.266 4.586 4.320 -0.000 0.000 0.244 104 A C 0.790 178.381 177.584 0.011 0.000 0.988 104 A CA -0.367 51.685 52.037 0.026 0.000 0.991 104 A CB -0.317 18.700 19.000 0.027 0.000 1.240 104 A HN 0.735 nan 8.150 nan 0.000 0.541 105 T N -2.660 111.893 114.554 -0.001 0.000 3.148 105 T HA 0.439 4.789 4.350 -0.000 0.000 0.253 105 T C 1.314 175.986 174.700 -0.046 0.000 1.134 105 T CA 0.980 63.070 62.100 -0.016 0.000 1.051 105 T CB -0.245 68.613 68.868 -0.016 0.000 0.959 105 T HN 2.120 nan 8.240 nan 0.000 0.525 106 G N 2.458 111.222 108.800 -0.061 0.000 2.645 106 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.239 106 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.239 106 G C -2.856 171.917 174.900 -0.211 0.000 1.331 106 G CA -0.559 44.464 45.100 -0.128 0.000 0.890 106 G HN 0.515 nan 8.290 nan 0.000 0.572 107 P HA 0.367 nan 4.420 nan 0.000 0.280 107 P C -0.683 176.418 177.300 -0.331 0.000 1.244 107 P CA -0.164 62.570 63.100 -0.611 0.000 0.784 107 P CB 1.270 31.986 31.700 -1.639 0.000 0.913 108 K N 3.798 124.086 120.400 -0.186 0.000 2.248 108 K HA 0.331 4.651 4.320 -0.000 0.000 0.281 108 K C -0.343 176.225 176.600 -0.054 0.000 1.054 108 K CA -0.591 55.646 56.287 -0.083 0.000 0.903 108 K CB 0.210 32.692 32.500 -0.029 0.000 1.077 108 K HN 0.461 nan 8.250 nan 0.000 0.474 109 L N 4.454 125.638 121.223 -0.065 0.000 2.305 109 L HA 0.320 4.660 4.340 -0.000 0.000 0.281 109 L C -0.482 176.240 176.870 -0.246 0.000 1.085 109 L CA -0.994 53.745 54.840 -0.169 0.000 0.813 109 L CB 1.354 43.211 42.059 -0.336 0.000 1.157 109 L HN 0.307 nan 8.230 nan 0.000 0.436 110 V N 3.785 123.523 119.914 -0.294 0.000 2.376 110 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 110 V C -0.349 175.563 176.094 -0.303 0.000 1.015 110 V CA -0.328 61.856 62.300 -0.193 0.000 0.834 110 V CB 1.073 32.854 31.823 -0.069 0.000 1.001 110 V HN 0.427 nan 8.190 nan 0.000 0.428 111 F N 3.265 123.199 119.950 -0.027 0.000 2.605 111 F HA 0.355 4.882 4.527 -0.000 0.000 0.352 111 F C 1.702 177.465 175.800 -0.062 0.000 1.236 111 F CA -0.270 57.696 58.000 -0.057 0.000 1.267 111 F CB 0.419 39.379 39.000 -0.066 0.000 1.632 111 F HN 0.592 nan 8.300 nan 0.000 0.639 112 G N 1.326 110.142 108.800 0.027 0.000 2.471 112 G HA2 0.029 3.989 3.960 -0.000 0.000 0.219 112 G HA3 0.029 3.989 3.960 -0.000 0.000 0.219 112 G C 0.876 175.766 174.900 -0.016 0.000 1.125 112 G CA 0.395 45.495 45.100 -0.001 0.000 0.775 112 G HN 0.608 nan 8.290 nan 0.000 0.548 113 A N 0.513 123.310 122.820 -0.038 0.000 2.401 113 A HA 0.456 4.776 4.320 -0.000 0.000 0.259 113 A C 0.369 177.915 177.584 -0.063 0.000 1.103 113 A CA -0.403 51.586 52.037 -0.081 0.000 0.789 113 A CB 0.408 19.303 19.000 -0.174 0.000 1.035 113 A HN 0.200 nan 8.150 nan 0.000 0.491 114 E N 0.820 120.981 120.200 -0.065 0.000 2.480 114 E HA 0.214 4.563 4.350 -0.000 0.000 0.258 114 E C 1.300 177.855 176.600 -0.074 0.000 0.984 114 E CA 1.616 57.982 56.400 -0.057 0.000 0.930 114 E CB 0.448 30.116 29.700 -0.054 0.000 0.936 114 E HN 1.361 nan 8.360 nan 0.000 0.466 115 G N 3.708 112.468 108.800 -0.068 0.000 2.184 115 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.264 115 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.264 115 G C 0.938 175.774 174.900 -0.105 0.000 0.975 115 G CA 0.810 45.861 45.100 -0.083 0.000 0.642 115 G HN 0.591 nan 8.290 nan 0.000 0.536 116 Q N -0.095 119.647 119.800 -0.096 0.000 2.050 116 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 116 Q C 2.247 178.148 176.000 -0.165 0.000 0.980 116 Q CA 1.804 57.551 55.803 -0.094 0.000 0.840 116 Q CB -0.165 28.570 28.738 -0.006 0.000 0.898 116 Q HN 0.732 nan 8.270 nan 0.000 0.424 117 E N -0.429 119.611 120.200 -0.267 0.000 2.106 117 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 117 E C 1.491 177.880 176.600 -0.352 0.000 0.984 117 E CA 1.377 57.419 56.400 -0.596 0.000 0.806 117 E CB 0.243 29.557 29.700 -0.643 0.000 0.750 117 E HN 0.381 nan 8.360 nan 0.000 0.458 118 E N -0.030 120.042 120.200 -0.212 0.000 2.086 118 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 118 E C 1.486 178.012 176.600 -0.123 0.000 0.975 118 E CA 0.873 57.185 56.400 -0.146 0.000 0.813 118 E CB 0.170 29.806 29.700 -0.106 0.000 0.768 118 E HN 0.171 nan 8.360 nan 0.000 0.457 119 N N -0.579 118.048 118.700 -0.123 0.000 2.368 119 N HA 0.099 4.839 4.740 -0.000 0.000 0.178 119 N C 0.482 175.917 175.510 -0.125 0.000 1.076 119 N CA 0.181 53.169 53.050 -0.105 0.000 0.889 119 N CB 0.625 39.057 38.487 -0.090 0.000 1.040 119 N HN -0.062 nan 8.380 nan 0.000 0.463 120 S N -0.147 115.468 115.700 -0.143 0.000 2.719 120 S HA 0.537 5.007 4.470 -0.000 0.000 0.285 120 S C 0.048 174.542 174.600 -0.178 0.000 1.137 120 S CA -0.446 57.661 58.200 -0.155 0.000 1.012 120 S CB 0.828 63.980 63.200 -0.080 0.000 1.134 120 S HN 0.343 nan 8.310 nan 0.000 0.544 121 T N -0.557 113.869 114.554 -0.214 0.000 2.924 121 T HA 0.790 5.140 4.350 -0.000 0.000 0.291 121 T C -0.721 173.898 174.700 -0.134 0.000 1.045 121 T CA -0.634 61.364 62.100 -0.171 0.000 1.015 121 T CB 1.353 70.111 68.868 -0.185 0.000 1.103 121 T HN 0.761 nan 8.240 nan 0.000 0.496 122 S N 0.394 116.037 115.700 -0.095 0.000 2.618 122 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 122 S C 0.219 174.781 174.600 -0.065 0.000 1.138 122 S CA -0.907 57.237 58.200 -0.093 0.000 0.844 122 S CB 1.187 64.368 63.200 -0.032 0.000 1.127 122 S HN 1.277 nan 8.310 nan 0.000 0.474 123 I N -2.600 117.935 120.570 -0.057 0.000 3.966 123 I HA 0.398 4.568 4.170 -0.000 0.000 0.324 123 I C 0.981 177.195 176.117 0.162 0.000 1.517 123 I CA -0.417 60.896 61.300 0.023 0.000 1.117 123 I CB -0.098 37.871 38.000 -0.051 0.000 1.190 123 I HN 0.577 nan 8.210 nan 0.000 0.466 124 C N 1.645 121.037 119.300 0.154 0.000 2.468 124 C HA 0.133 4.593 4.460 -0.000 0.000 0.277 124 C C 1.644 176.837 174.990 0.338 0.000 1.400 124 C CA 1.510 60.669 59.018 0.236 0.000 1.770 124 C CB -0.799 27.034 27.740 0.155 0.000 1.905 124 C HN 0.746 nan 8.230 nan 0.000 0.519 125 T N -3.426 111.275 114.554 0.245 0.000 2.930 125 T HA 0.635 4.985 4.350 -0.000 0.000 0.290 125 T C 0.853 175.276 174.700 -0.462 0.000 1.052 125 T CA 0.080 62.206 62.100 0.042 0.000 1.017 125 T CB 1.611 70.557 68.868 0.129 0.000 1.137 125 T HN 0.081 nan 8.240 nan 0.000 0.511 126 A N 0.658 122.984 122.820 -0.823 0.000 1.933 126 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 126 A C 2.036 179.417 177.584 -0.339 0.000 1.175 126 A CA 1.736 53.330 52.037 -0.738 0.000 0.628 126 A CB -1.084 17.729 19.000 -0.311 0.000 0.814 126 A HN 0.917 nan 8.150 nan 0.000 0.444 127 E N -0.431 119.612 120.200 -0.263 0.000 2.051 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 127 E C 1.998 178.467 176.600 -0.218 0.000 0.991 127 E CA 1.497 57.741 56.400 -0.259 0.000 0.799 127 E CB -0.391 29.142 29.700 -0.278 0.000 0.748 127 E HN 0.706 nan 8.360 nan 0.000 0.449 128 H N -0.250 118.765 119.070 -0.092 0.000 2.357 128 H HA 0.046 4.602 4.556 -0.000 0.000 0.301 128 H C 2.023 177.314 175.328 -0.061 0.000 1.082 128 H CA 1.451 57.468 56.048 -0.051 0.000 1.342 128 H CB -0.399 29.370 29.762 0.012 0.000 1.389 128 H HN 0.236 nan 8.280 nan 0.000 0.511 129 A N 1.080 123.915 122.820 0.026 0.000 1.933 129 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 129 A C 2.699 180.296 177.584 0.023 0.000 1.175 129 A CA 0.968 53.013 52.037 0.014 0.000 0.628 129 A CB -0.829 18.160 19.000 -0.019 0.000 0.814 129 A HN 0.278 nan 8.150 nan 0.000 0.444 130 L N -0.666 120.541 121.223 -0.027 0.000 2.141 130 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 130 L C 2.557 179.428 176.870 0.002 0.000 1.094 130 L CA 1.017 55.847 54.840 -0.018 0.000 0.763 130 L CB -0.442 41.568 42.059 -0.082 0.000 0.908 130 L HN 0.339 nan 8.230 nan 0.000 0.437 131 E N -0.296 119.903 120.200 -0.002 0.000 2.106 131 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 131 E C 2.194 178.828 176.600 0.057 0.000 0.984 131 E CA 1.533 57.943 56.400 0.016 0.000 0.806 131 E CB -0.355 29.351 29.700 0.011 0.000 0.750 131 E HN 0.426 nan 8.360 nan 0.000 0.458 132 T N 1.581 116.183 114.554 0.080 0.000 2.759 132 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 132 T C 1.880 176.679 174.700 0.165 0.000 1.042 132 T CA 1.711 63.900 62.100 0.149 0.000 1.140 132 T CB -0.158 68.777 68.868 0.113 0.000 0.864 132 T HN 0.080 nan 8.240 nan 0.000 0.455 133 Q N 1.635 121.500 119.800 0.109 0.000 2.061 133 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 133 Q C 2.058 178.083 176.000 0.041 0.000 0.984 133 Q CA 1.730 57.580 55.803 0.078 0.000 0.846 133 Q CB -0.274 28.515 28.738 0.085 0.000 0.902 133 Q HN 0.447 nan 8.270 nan 0.000 0.421 134 K N -0.003 120.424 120.400 0.045 0.000 2.063 134 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 134 K C 2.176 178.788 176.600 0.019 0.000 1.048 134 K CA 1.638 57.942 56.287 0.029 0.000 0.928 134 K CB -0.115 32.400 32.500 0.025 0.000 0.713 134 K HN 0.182 nan 8.250 nan 0.000 0.442 135 K N 0.704 121.142 120.400 0.064 0.000 2.155 135 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 135 K C 2.122 178.704 176.600 -0.030 0.000 1.052 135 K CA 0.675 57.031 56.287 0.115 0.000 0.948 135 K CB -0.009 32.658 32.500 0.278 0.000 0.728 135 K HN 0.112 nan 8.250 nan 0.000 0.448 136 L N 1.096 122.197 121.223 -0.204 0.000 2.093 136 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 136 L C 2.532 178.847 176.870 -0.925 0.000 1.085 136 L CA 1.020 55.425 54.840 -0.726 0.000 0.755 136 L CB -0.328 41.390 42.059 -0.569 0.000 0.904 136 L HN 0.203 nan 8.230 nan 0.000 0.435 137 Q N 0.120 119.690 119.800 -0.383 0.000 2.096 137 Q HA -0.237 4.102 4.340 -0.000 0.000 0.204 137 Q C 2.010 177.938 176.000 -0.121 0.000 0.982 137 Q CA 1.517 57.239 55.803 -0.136 0.000 0.850 137 Q CB -0.254 28.498 28.738 0.024 0.000 0.901 137 Q HN 0.598 nan 8.270 nan 0.000 0.422 138 E N 0.409 120.538 120.200 -0.117 0.000 2.110 138 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 138 E C 2.045 178.592 176.600 -0.088 0.000 0.988 138 E CA 0.796 57.161 56.400 -0.059 0.000 0.804 138 E CB -0.135 29.559 29.700 -0.011 0.000 0.745 138 E HN 0.141 nan 8.360 nan 0.000 0.458 139 L N 0.218 121.306 121.223 -0.225 0.000 2.056 139 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 139 L C 1.949 178.746 176.870 -0.121 0.000 1.078 139 L CA 1.624 56.329 54.840 -0.225 0.000 0.749 139 L CB -0.432 41.351 42.059 -0.461 0.000 0.901 139 L HN 0.045 nan 8.230 nan 0.000 0.433 140 Y N 0.090 120.346 120.300 -0.073 0.000 2.242 140 Y HA -0.025 4.524 4.550 -0.000 0.000 0.291 140 Y C 2.620 178.502 175.900 -0.031 0.000 1.137 140 Y CA 0.639 58.706 58.100 -0.055 0.000 1.181 140 Y CB -1.599 36.833 38.460 -0.047 0.000 0.989 140 Y HN 0.309 nan 8.280 nan 0.000 0.527 141 A N -0.062 122.823 122.820 0.110 0.000 1.872 141 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 141 A C 1.016 178.623 177.584 0.038 0.000 1.187 141 A CA 1.242 53.318 52.037 0.065 0.000 0.614 141 A CB -0.361 18.666 19.000 0.044 0.000 0.826 141 A HN 0.327 nan 8.150 nan 0.000 0.442 142 N N 0.691 119.406 118.700 0.024 0.000 2.851 142 N HA 0.313 5.053 4.740 -0.000 0.000 0.248 142 N C -3.118 172.400 175.510 0.014 0.000 1.221 142 N CA -1.121 51.939 53.050 0.016 0.000 0.847 142 N CB 1.052 39.547 38.487 0.014 0.000 1.150 142 N HN 0.116 nan 8.380 nan 0.000 0.507 143 P HA 0.173 nan 4.420 nan 0.000 0.266 143 P C 0.324 177.628 177.300 0.007 0.000 1.195 143 P CA 0.172 63.277 63.100 0.008 0.000 0.768 143 P CB 0.908 32.601 31.700 -0.011 0.000 0.838 144 G N 2.116 110.928 108.800 0.021 0.000 2.548 144 G HA2 0.507 4.467 3.960 -0.000 0.000 0.301 144 G HA3 0.507 4.467 3.960 -0.000 0.000 0.301 144 G C -3.329 171.604 174.900 0.054 0.000 1.349 144 G CA -1.104 44.016 45.100 0.032 0.000 0.792 144 G HN 0.144 nan 8.290 nan 0.000 0.481 145 P HA 0.380 nan 4.420 nan 0.000 0.268 145 P C -0.487 176.889 177.300 0.125 0.000 1.205 145 P CA -0.199 62.948 63.100 0.079 0.000 0.771 145 P CB 1.288 33.029 31.700 0.070 0.000 0.858 146 V N 4.377 124.374 119.914 0.138 0.000 2.495 146 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 146 V C -0.104 176.087 176.094 0.162 0.000 1.031 146 V CA -0.618 61.807 62.300 0.208 0.000 0.871 146 V CB 2.127 34.088 31.823 0.231 0.000 0.988 146 V HN 0.374 nan 8.190 nan 0.000 0.432 147 V N 7.117 127.129 119.914 0.163 0.000 2.577 147 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 147 V C -0.963 175.118 176.094 -0.022 0.000 1.042 147 V CA -0.240 62.125 62.300 0.108 0.000 0.872 147 V CB 1.655 33.573 31.823 0.158 0.000 0.998 147 V HN 0.761 nan 8.190 nan 0.000 0.423 148 I N 6.052 126.489 120.570 -0.221 0.000 2.689 148 I HA 1.000 5.170 4.170 -0.000 0.000 0.299 148 I C 0.608 176.018 176.117 -1.179 0.000 1.059 148 I CA 0.078 61.051 61.300 -0.545 0.000 1.055 148 I CB 2.249 40.235 38.000 -0.023 0.000 1.243 148 I HN 0.995 nan 8.210 nan 0.000 0.425 149 G N 2.983 110.788 108.800 -1.658 0.000 2.452 149 G HA2 0.607 4.567 3.960 -0.000 0.000 0.224 149 G HA3 0.607 4.567 3.960 -0.000 0.000 0.224 149 G C -2.152 172.265 174.900 -0.806 0.000 1.208 149 G CA 0.084 44.284 45.100 -1.500 0.000 0.946 149 G HN 0.849 nan 8.290 nan 0.000 0.481 150 A N -0.263 122.387 122.820 -0.283 0.000 2.393 150 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 150 A C 0.049 177.740 177.584 0.178 0.000 1.050 150 A CA -0.284 51.763 52.037 0.016 0.000 0.724 150 A CB 0.826 19.885 19.000 0.098 0.000 1.248 150 A HN 1.793 nan 8.150 nan 0.000 0.424 151 I N -0.482 120.156 120.570 0.114 0.000 3.110 151 I HA 0.615 4.785 4.170 -0.000 0.000 0.314 151 I C -2.553 173.569 176.117 0.008 0.000 1.020 151 I CA -2.670 58.653 61.300 0.038 0.000 1.169 151 I CB 0.714 38.692 38.000 -0.037 0.000 1.437 151 I HN 0.245 nan 8.210 nan 0.000 0.595 152 P HA 0.155 nan 4.420 nan 0.000 0.268 152 P C 0.546 177.827 177.300 -0.032 0.000 1.205 152 P CA 0.904 64.007 63.100 0.005 0.000 0.771 152 P CB 0.742 32.443 31.700 0.002 0.000 0.858 153 G N 0.643 109.431 108.800 -0.019 0.000 2.176 153 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 153 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 153 G C 0.186 174.996 174.900 -0.149 0.000 0.979 153 G CA -0.112 44.956 45.100 -0.055 0.000 0.641 153 G HN 0.541 nan 8.290 nan 0.000 0.530 154 V N 1.976 121.756 119.914 -0.223 0.000 2.763 154 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 154 V C 1.110 176.860 176.094 -0.574 0.000 1.059 154 V CA 0.874 62.840 62.300 -0.556 0.000 1.138 154 V CB 1.329 32.693 31.823 -0.766 0.000 0.940 154 V HN 1.037 nan 8.190 nan 0.000 0.489 158 G N 2.731 111.773 108.800 0.403 0.000 2.529 158 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 158 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 158 G C -0.543 174.551 174.900 0.323 0.000 1.177 158 G CA 1.757 47.003 45.100 0.245 0.000 0.773 158 G HN 0.273 nan 8.290 nan 0.000 0.573 159 P HA -0.006 nan 4.420 nan 0.000 0.220 159 P C 1.938 179.416 177.300 0.296 0.000 1.148 159 P CA 1.749 64.986 63.100 0.229 0.000 0.803 159 P CB -0.137 31.654 31.700 0.151 0.000 0.782 160 A N -0.835 122.166 122.820 0.301 0.000 1.898 160 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 160 A C 2.188 180.070 177.584 0.497 0.000 1.181 160 A CA 1.195 53.422 52.037 0.316 0.000 0.620 160 A CB -1.760 17.347 19.000 0.179 0.000 0.819 160 A HN 0.081 nan 8.150 nan 0.000 0.442 161 Y N 0.266 120.865 120.300 0.499 0.000 2.145 161 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 161 Y C 2.547 178.672 175.900 0.375 0.000 1.145 161 Y CA 1.762 60.067 58.100 0.342 0.000 1.148 161 Y CB -0.343 38.280 38.460 0.271 0.000 0.981 161 Y HN 0.395 nan 8.280 nan 0.000 0.507 162 E N -0.574 119.955 120.200 0.547 0.000 2.038 162 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 162 E C 2.037 178.846 176.600 0.348 0.000 1.000 162 E CA 1.619 58.292 56.400 0.455 0.000 0.803 162 E CB -0.518 29.364 29.700 0.303 0.000 0.750 162 E HN 0.450 nan 8.360 nan 0.000 0.448 163 F N 1.335 121.398 119.950 0.188 0.000 2.095 163 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 163 F C 2.310 178.191 175.800 0.136 0.000 1.104 163 F CA 1.544 59.610 58.000 0.110 0.000 1.232 163 F CB -0.257 38.805 39.000 0.103 0.000 0.987 163 F HN -0.034 nan 8.300 nan 0.000 0.475 164 A N 0.450 123.434 122.820 0.274 0.000 1.892 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 164 A C 2.080 179.688 177.584 0.040 0.000 1.188 164 A CA 1.904 54.025 52.037 0.140 0.000 0.631 164 A CB -1.098 18.016 19.000 0.190 0.000 0.822 164 A HN 0.403 nan 8.150 nan 0.000 0.447 165 L N -1.078 120.210 121.223 0.107 0.000 2.093 165 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 165 L C 2.683 179.690 176.870 0.227 0.000 1.085 165 L CA 1.734 56.645 54.840 0.117 0.000 0.755 165 L CB -1.381 40.703 42.059 0.042 0.000 0.904 165 L HN 0.446 nan 8.230 nan 0.000 0.435 166 M N -1.221 118.480 119.600 0.167 0.000 2.117 166 M HA -0.242 4.238 4.480 -0.000 0.000 0.262 166 M C 2.170 178.515 176.300 0.076 0.000 1.065 166 M CA 1.479 56.869 55.300 0.150 0.000 1.114 166 M CB -0.424 32.060 32.600 -0.193 0.000 1.361 166 M HN 0.186 nan 8.290 nan 0.000 0.408 167 L N -0.316 120.791 121.223 -0.194 0.000 2.056 167 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 167 L C 2.422 179.304 176.870 0.019 0.000 1.078 167 L CA 2.190 56.913 54.840 -0.194 0.000 0.749 167 L CB -0.983 40.837 42.059 -0.397 0.000 0.901 167 L HN 0.329 nan 8.230 nan 0.000 0.433 168 H N -1.666 117.400 119.070 -0.007 0.000 2.289 168 H HA -0.330 4.226 4.556 -0.000 0.000 0.296 168 H C 2.152 177.533 175.328 0.088 0.000 1.091 168 H CA 2.573 58.638 56.048 0.027 0.000 1.274 168 H CB -0.688 29.077 29.762 0.004 0.000 1.364 168 H HN 0.507 nan 8.280 nan 0.000 0.490 169 Y N 0.965 121.275 120.300 0.016 0.000 2.114 169 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 169 Y C 2.611 178.506 175.900 -0.008 0.000 1.165 169 Y CA 2.365 60.472 58.100 0.011 0.000 1.148 169 Y CB -0.452 38.121 38.460 0.190 0.000 0.972 169 Y HN 0.432 nan 8.280 nan 0.000 0.504 170 E N 0.101 120.369 120.200 0.115 0.000 2.051 170 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 170 E C 1.959 178.447 176.600 -0.186 0.000 0.991 170 E CA 1.521 57.924 56.400 0.006 0.000 0.799 170 E CB -0.595 29.212 29.700 0.177 0.000 0.748 170 E HN 0.413 nan 8.360 nan 0.000 0.449 171 L N 1.104 122.245 121.223 -0.136 0.000 2.043 171 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 171 L C 2.338 179.098 176.870 -0.182 0.000 1.075 171 L CA 1.866 56.626 54.840 -0.134 0.000 0.752 171 L CB -0.886 41.133 42.059 -0.067 0.000 0.891 171 L HN 0.157 nan 8.230 nan 0.000 0.432 172 K N -1.005 119.227 120.400 -0.280 0.000 2.097 172 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 172 K C 2.050 178.498 176.600 -0.253 0.000 1.050 172 K CA 0.814 56.936 56.287 -0.275 0.000 0.938 172 K CB 0.153 32.414 32.500 -0.397 0.000 0.718 172 K HN 0.071 nan 8.250 nan 0.000 0.442 173 K N 0.432 120.621 120.400 -0.351 0.000 2.211 173 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 173 K C 1.825 178.298 176.600 -0.212 0.000 1.050 173 K CA 1.135 57.228 56.287 -0.323 0.000 0.945 173 K CB 0.002 32.230 32.500 -0.453 0.000 0.732 173 K HN 0.173 nan 8.250 nan 0.000 0.451 174 R N -0.451 119.925 120.500 -0.206 0.000 2.310 174 R HA 0.040 4.380 4.340 -0.000 0.000 0.202 174 R C 0.824 177.068 176.300 -0.092 0.000 0.933 174 R CA 0.529 56.530 56.100 -0.166 0.000 1.054 174 R CB 0.202 30.358 30.300 -0.240 0.000 0.985 174 R HN 0.287 nan 8.270 nan 0.000 0.489 175 G N 2.141 110.898 108.800 -0.072 0.000 2.176 175 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 175 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 175 G C 0.527 175.486 174.900 0.098 0.000 1.024 175 G CA 0.623 45.729 45.100 0.010 0.000 0.755 175 G HN 0.546 nan 8.290 nan 0.000 0.507 176 I N -3.764 116.826 120.570 0.034 0.000 4.147 176 I HA 0.502 4.672 4.170 -0.000 0.000 0.329 176 I C 1.879 177.990 176.117 -0.009 0.000 1.424 176 I CA -0.026 61.276 61.300 0.002 0.000 1.127 176 I CB 0.275 38.257 38.000 -0.031 0.000 1.128 176 I HN 0.012 nan 8.210 nan 0.000 0.417 177 R N 2.626 123.154 120.500 0.046 0.000 2.091 177 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 177 R C 2.057 178.417 176.300 0.100 0.000 1.136 177 R CA 2.535 58.660 56.100 0.042 0.000 0.959 177 R CB -1.097 29.197 30.300 -0.011 0.000 0.856 177 R HN 0.765 nan 8.270 nan 0.000 0.437 178 Y N -1.232 119.066 120.300 -0.003 0.000 2.632 178 Y HA 0.219 4.769 4.550 -0.000 0.000 0.301 178 Y C 0.706 176.614 175.900 0.014 0.000 1.172 178 Y CA 0.264 58.371 58.100 0.011 0.000 1.328 178 Y CB 0.224 38.687 38.460 0.006 0.000 1.016 178 Y HN -0.143 nan 8.280 nan 0.000 0.529 179 K N 0.532 120.702 120.400 -0.383 0.000 2.373 179 K HA 0.295 4.615 4.320 -0.000 0.000 0.200 179 K C -0.635 175.885 176.600 -0.133 0.000 1.054 179 K CA 0.144 56.219 56.287 -0.354 0.000 1.065 179 K CB 1.612 33.864 32.500 -0.414 0.000 0.886 179 K HN 0.145 nan 8.250 nan 0.000 0.546 180 V N 4.080 123.958 119.914 -0.060 0.000 2.357 180 V HA 0.233 4.352 4.120 -0.000 0.000 0.281 180 V C -2.607 173.506 176.094 0.031 0.000 1.015 180 V CA -2.045 60.253 62.300 -0.002 0.000 0.827 180 V CB 1.479 33.312 31.823 0.015 0.000 1.018 180 V HN -0.043 nan 8.190 nan 0.000 0.432 181 P HA 0.296 nan 4.420 nan 0.000 0.268 181 P C -0.513 176.824 177.300 0.060 0.000 1.205 181 P CA 0.191 63.318 63.100 0.046 0.000 0.771 181 P CB 0.460 32.184 31.700 0.041 0.000 0.858 182 M N 1.981 121.613 119.600 0.053 0.000 2.326 182 M HA 0.374 4.854 4.480 -0.000 0.000 0.306 182 M C -0.686 175.638 176.300 0.040 0.000 1.054 182 M CA -0.151 55.180 55.300 0.051 0.000 0.922 182 M CB 2.325 34.943 32.600 0.030 0.000 1.632 182 M HN 0.174 nan 8.290 nan 0.000 0.436 183 T N 2.371 116.965 114.554 0.067 0.000 2.881 183 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 183 T C -1.497 173.280 174.700 0.128 0.000 1.000 183 T CA -0.467 61.688 62.100 0.092 0.000 0.978 183 T CB 1.491 70.406 68.868 0.079 0.000 0.997 183 T HN 0.435 nan 8.240 nan 0.000 0.443 184 F N 3.948 123.919 119.950 0.035 0.000 2.402 184 F HA 0.668 5.195 4.527 -0.000 0.000 0.355 184 F C -0.866 174.987 175.800 0.088 0.000 1.123 184 F CA -1.101 56.924 58.000 0.041 0.000 1.021 184 F CB 0.487 39.591 39.000 0.173 0.000 1.160 184 F HN 0.432 nan 8.300 nan 0.000 0.451 185 I N 5.320 125.698 120.570 -0.319 0.000 2.406 185 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 185 I C -0.233 175.740 176.117 -0.241 0.000 0.999 185 I CA -0.529 60.677 61.300 -0.157 0.000 1.124 185 I CB 2.021 39.988 38.000 -0.055 0.000 1.289 185 I HN 0.499 nan 8.210 nan 0.000 0.441 186 T N 2.060 116.581 114.554 -0.056 0.000 2.909 186 T HA 0.236 4.586 4.350 -0.000 0.000 0.299 186 T C 0.800 175.529 174.700 0.048 0.000 1.073 186 T CA -0.437 61.669 62.100 0.009 0.000 0.999 186 T CB 1.619 70.552 68.868 0.107 0.000 1.098 186 T HN 0.678 nan 8.240 nan 0.000 0.477 187 S N 1.999 117.764 115.700 0.109 0.000 2.522 187 S HA 0.131 4.601 4.470 -0.000 0.000 0.227 187 S C 0.518 175.069 174.600 -0.082 0.000 0.986 187 S CA 0.005 58.241 58.200 0.061 0.000 0.929 187 S CB -0.444 62.835 63.200 0.131 0.000 0.769 187 S HN 0.793 nan 8.310 nan 0.000 0.529 188 E N 3.004 123.065 120.200 -0.232 0.000 2.442 188 E HA 0.050 4.400 4.350 -0.000 0.000 0.262 188 E C -1.526 174.830 176.600 -0.408 0.000 1.004 188 E CA -1.441 54.630 56.400 -0.548 0.000 0.928 188 E CB 0.446 29.748 29.700 -0.664 0.000 0.937 188 E HN 0.211 nan 8.360 nan 0.000 0.446 189 P HA -0.139 nan 4.420 nan 0.000 0.220 189 P C -0.629 176.621 177.300 -0.085 0.000 1.148 189 P CA 1.503 64.437 63.100 -0.276 0.000 0.803 189 P CB -0.035 31.499 31.700 -0.276 0.000 0.782 190 Y N -4.357 115.844 120.300 -0.164 0.000 2.638 190 Y HA 0.563 5.113 4.550 -0.000 0.000 0.335 190 Y C -0.661 175.064 175.900 -0.292 0.000 1.155 190 Y CA -2.368 55.629 58.100 -0.172 0.000 1.046 190 Y CB -0.220 38.147 38.460 -0.156 0.000 1.303 190 Y HN -0.421 nan 8.280 nan 0.000 0.460 191 L N 2.683 123.749 121.223 -0.261 0.000 2.490 191 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 191 L C 1.321 177.885 176.870 -0.510 0.000 1.201 191 L CA 1.588 56.162 54.840 -0.444 0.000 0.869 191 L CB 0.047 41.612 42.059 -0.824 0.000 1.123 191 L HN 1.146 nan 8.230 nan 0.000 0.484 192 G N 1.458 109.684 108.800 -0.955 0.000 2.160 192 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.251 192 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.251 192 G C 1.245 175.335 174.900 -1.351 0.000 1.008 192 G CA 0.594 44.686 45.100 -1.680 0.000 0.724 192 G HN 0.862 nan 8.290 nan 0.000 0.514 193 H N -0.303 118.091 119.070 -1.126 0.000 2.363 193 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 193 H C 2.142 177.096 175.328 -0.623 0.000 1.074 193 H CA 1.972 57.465 56.048 -0.926 0.000 1.354 193 H CB -0.122 28.910 29.762 -1.217 0.000 1.397 193 H HN 0.788 nan 8.280 nan 0.000 0.516 194 F N -1.086 118.643 119.950 -0.368 0.000 2.935 194 F HA -0.241 4.286 4.527 -0.000 0.000 0.317 194 F C 1.629 177.437 175.800 0.014 0.000 0.699 194 F CA 1.654 59.535 58.000 -0.199 0.000 1.127 194 F CB -1.891 36.957 39.000 -0.253 0.000 1.491 194 F HN 0.461 nan 8.300 nan 0.000 0.337 195 G N -0.707 108.183 108.800 0.150 0.000 2.136 195 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 195 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 195 G C 0.467 175.396 174.900 0.047 0.000 0.989 195 G CA 0.503 45.765 45.100 0.270 0.000 0.682 195 G HN 1.734 nan 8.290 nan 0.000 0.522 196 V N -3.802 115.970 119.914 -0.237 0.000 3.252 196 V HA 0.684 4.803 4.120 -0.000 0.000 0.320 196 V C 1.643 177.531 176.094 -0.344 0.000 1.459 196 V CA 1.025 63.206 62.300 -0.199 0.000 1.095 196 V CB 0.125 31.896 31.823 -0.088 0.000 0.997 196 V HN 2.125 nan 8.190 nan 0.000 0.469 197 G N -0.158 108.149 108.800 -0.821 0.000 2.153 197 G HA2 0.212 4.172 3.960 -0.000 0.000 0.252 197 G HA3 0.212 4.172 3.960 -0.000 0.000 0.252 197 G C 1.238 175.960 174.900 -0.295 0.000 0.994 197 G CA 0.365 45.132 45.100 -0.554 0.000 0.698 197 G HN 2.559 nan 8.290 nan 0.000 0.521 198 G N -1.449 107.116 108.800 -0.392 0.000 2.730 198 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 198 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 198 G C -0.434 174.421 174.900 -0.076 0.000 1.343 198 G CA -0.246 44.753 45.100 -0.168 0.000 0.826 198 G HN 1.312 nan 8.290 nan 0.000 0.582 199 I N 2.718 123.283 120.570 -0.008 0.000 2.420 199 I HA 0.541 4.711 4.170 -0.000 0.000 0.282 199 I C 1.272 177.457 176.117 0.114 0.000 1.019 199 I CA 0.341 61.673 61.300 0.053 0.000 1.130 199 I CB 0.834 38.883 38.000 0.082 0.000 1.262 199 I HN 1.909 nan 8.210 nan 0.000 0.454 200 G N 4.927 113.768 108.800 0.068 0.000 2.634 200 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.309 200 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.309 200 G C 0.687 175.617 174.900 0.049 0.000 1.265 200 G CA 0.361 45.502 45.100 0.069 0.000 0.998 200 G HN 0.930 nan 8.290 nan 0.000 0.551 201 A N 0.361 123.220 122.820 0.065 0.000 2.648 201 A HA 0.559 4.879 4.320 -0.000 0.000 0.269 201 A C 2.158 179.771 177.584 0.047 0.000 1.392 201 A CA 1.534 53.588 52.037 0.028 0.000 1.019 201 A CB -0.795 18.220 19.000 0.025 0.000 1.009 201 A HN 1.966 nan 8.150 nan 0.000 0.565 202 S N 0.271 116.019 115.700 0.081 0.000 2.382 202 S HA -0.246 4.224 4.470 -0.000 0.000 0.228 202 S C 1.899 176.426 174.600 -0.121 0.000 1.027 202 S CA 1.447 59.704 58.200 0.095 0.000 0.991 202 S CB -0.300 62.922 63.200 0.037 0.000 0.823 202 S HN 0.675 nan 8.310 nan 0.000 0.469 203 K N 1.471 121.769 120.400 -0.170 0.000 1.991 203 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 203 K C 2.572 179.039 176.600 -0.221 0.000 1.049 203 K CA 1.515 57.662 56.287 -0.234 0.000 0.932 203 K CB -0.311 31.998 32.500 -0.318 0.000 0.717 203 K HN 0.353 nan 8.250 nan 0.000 0.441 204 R N 0.843 121.252 120.500 -0.150 0.000 2.113 204 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 204 R C 2.525 178.776 176.300 -0.082 0.000 1.142 204 R CA 1.917 57.958 56.100 -0.098 0.000 0.953 204 R CB -0.475 29.790 30.300 -0.058 0.000 0.860 204 R HN 0.394 nan 8.270 nan 0.000 0.438 205 L N -0.035 121.159 121.223 -0.049 0.000 2.017 205 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 205 L C 2.000 178.824 176.870 -0.075 0.000 1.073 205 L CA 1.474 56.308 54.840 -0.010 0.000 0.745 205 L CB -0.170 41.941 42.059 0.086 0.000 0.894 205 L HN 0.104 nan 8.230 nan 0.000 0.432 206 V N -0.102 119.700 119.914 -0.186 0.000 2.453 206 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 206 V C 2.381 178.173 176.094 -0.503 0.000 1.048 206 V CA 1.796 63.856 62.300 -0.401 0.000 1.049 206 V CB -0.521 30.916 31.823 -0.644 0.000 0.672 206 V HN 0.473 nan 8.190 nan 0.000 0.457 207 E N 0.154 120.106 120.200 -0.413 0.000 2.058 207 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 207 E C 1.977 178.547 176.600 -0.050 0.000 0.997 207 E CA 1.670 57.895 56.400 -0.293 0.000 0.801 207 E CB -0.176 29.407 29.700 -0.195 0.000 0.746 207 E HN 0.576 nan 8.360 nan 0.000 0.450 208 D N 0.389 120.765 120.400 -0.040 0.000 2.144 208 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 208 D C 1.910 178.230 176.300 0.033 0.000 0.978 208 D CA 0.501 54.512 54.000 0.019 0.000 0.833 208 D CB -0.200 40.606 40.800 0.011 0.000 0.961 208 D HN 0.030 nan 8.370 nan 0.000 0.470 209 L N 0.083 121.304 121.223 -0.003 0.000 1.989 209 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 209 L C 2.073 179.014 176.870 0.118 0.000 1.071 209 L CA 1.479 56.323 54.840 0.006 0.000 0.749 209 L CB -0.734 41.275 42.059 -0.083 0.000 0.890 209 L HN -0.072 nan 8.230 nan 0.000 0.431 210 F N -0.255 119.615 119.950 -0.132 0.000 2.171 210 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 210 F C 2.499 178.307 175.800 0.013 0.000 1.090 210 F CA 0.858 58.814 58.000 -0.073 0.000 1.293 210 F CB -1.502 37.478 39.000 -0.033 0.000 1.013 210 F HN 0.191 nan 8.300 nan 0.000 0.486 211 A N -0.208 122.757 122.820 0.242 0.000 1.873 211 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 211 A C 2.141 179.775 177.584 0.085 0.000 1.186 211 A CA 1.664 53.801 52.037 0.167 0.000 0.616 211 A CB -0.786 18.308 19.000 0.157 0.000 0.823 211 A HN 0.407 nan 8.150 nan 0.000 0.442 212 E N -0.821 119.414 120.200 0.058 0.000 2.204 212 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 212 E C 1.643 178.244 176.600 0.001 0.000 0.989 212 E CA 0.887 57.307 56.400 0.034 0.000 0.824 212 E CB -0.040 29.679 29.700 0.032 0.000 0.756 212 E HN 0.498 nan 8.360 nan 0.000 0.477 213 R N 0.371 120.824 120.500 -0.079 0.000 2.432 213 R HA 0.098 4.438 4.340 -0.000 0.000 0.260 213 R C -0.026 176.157 176.300 -0.195 0.000 0.935 213 R CA -0.083 55.856 56.100 -0.269 0.000 1.080 213 R CB 0.163 30.042 30.300 -0.702 0.000 1.155 213 R HN 0.009 nan 8.270 nan 0.000 0.531 214 N N 1.304 119.975 118.700 -0.048 0.000 2.714 214 N HA -0.204 4.536 4.740 -0.000 0.000 0.253 214 N C -1.214 174.271 175.510 -0.043 0.000 1.024 214 N CA 0.504 53.555 53.050 0.001 0.000 0.726 214 N CB -0.889 37.625 38.487 0.045 0.000 0.908 214 N HN 0.302 nan 8.380 nan 0.000 0.542 215 I N 0.801 121.304 120.570 -0.111 0.000 2.306 215 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 215 I C 0.266 176.395 176.117 0.019 0.000 1.036 215 I CA -0.812 60.362 61.300 -0.209 0.000 1.221 215 I CB 0.638 38.198 38.000 -0.734 0.000 1.385 215 I HN 0.130 nan 8.210 nan 0.000 0.472 216 D N 7.296 127.725 120.400 0.049 0.000 2.382 216 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 216 D C -0.636 175.809 176.300 0.241 0.000 1.146 216 D CA 0.490 54.536 54.000 0.076 0.000 0.897 216 D CB 0.945 41.747 40.800 0.003 0.000 1.197 216 D HN 0.477 nan 8.370 nan 0.000 0.432 217 W N 0.399 121.783 121.300 0.138 0.000 3.107 217 W HA 0.629 5.289 4.660 -0.000 0.000 0.331 217 W C -1.776 174.801 176.519 0.098 0.000 1.204 217 W CA -1.034 56.436 57.345 0.209 0.000 1.184 217 W CB 0.371 30.068 29.460 0.396 0.000 1.421 217 W HN 0.105 nan 8.180 nan 0.000 0.544 218 I N 2.700 123.456 120.570 0.310 0.000 2.468 218 I HA 0.571 4.741 4.170 -0.000 0.000 0.285 218 I C 0.011 176.257 176.117 0.215 0.000 1.039 218 I CA -0.647 60.704 61.300 0.085 0.000 1.074 218 I CB 1.654 39.506 38.000 -0.248 0.000 1.228 218 I HN 0.587 nan 8.210 nan 0.000 0.436 219 A N 4.036 127.043 122.820 0.311 0.000 2.313 219 A HA 0.692 5.012 4.320 -0.000 0.000 0.323 219 A C 0.518 178.167 177.584 0.109 0.000 1.133 219 A CA -0.454 51.719 52.037 0.227 0.000 0.847 219 A CB 0.873 20.048 19.000 0.292 0.000 1.308 219 A HN 0.797 nan 8.150 nan 0.000 0.475 220 N N -1.980 116.745 118.700 0.041 0.000 2.754 220 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 220 N C -0.426 175.114 175.510 0.050 0.000 1.093 220 N CA 1.201 54.264 53.050 0.021 0.000 0.699 220 N CB -1.626 36.887 38.487 0.044 0.000 1.016 220 N HN 1.637 nan 8.380 nan 0.000 0.552 221 V N -3.992 115.952 119.914 0.050 0.000 3.102 221 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 221 V C -0.023 176.128 176.094 0.094 0.000 1.135 221 V CA -0.636 61.725 62.300 0.103 0.000 1.022 221 V CB 2.131 34.035 31.823 0.136 0.000 1.056 221 V HN 0.320 nan 8.190 nan 0.000 0.436 222 A N 1.773 124.673 122.820 0.133 0.000 2.267 222 A HA 0.740 5.060 4.320 -0.000 0.000 0.315 222 A C -0.336 177.316 177.584 0.113 0.000 1.297 222 A CA -0.602 51.490 52.037 0.091 0.000 0.865 222 A CB 0.763 19.799 19.000 0.059 0.000 1.165 222 A HN 1.254 nan 8.150 nan 0.000 0.513 223 V N 4.613 124.567 119.914 0.066 0.000 2.485 223 V HA 0.042 4.162 4.120 -0.000 0.000 0.287 223 V C 0.799 176.863 176.094 -0.051 0.000 1.022 223 V CA 0.415 62.715 62.300 0.001 0.000 1.067 223 V CB 0.506 32.231 31.823 -0.163 0.000 0.967 223 V HN 0.939 nan 8.190 nan 0.000 0.479 224 K N 3.530 123.906 120.400 -0.039 0.000 2.313 224 K HA 0.462 4.782 4.320 -0.000 0.000 0.197 224 K C 0.439 176.989 176.600 -0.083 0.000 1.061 224 K CA 0.774 57.029 56.287 -0.052 0.000 0.980 224 K CB 0.872 33.351 32.500 -0.036 0.000 0.888 224 K HN 0.685 nan 8.250 nan 0.000 0.502 225 A N 1.344 124.100 122.820 -0.107 0.000 2.547 225 A HA 0.628 4.948 4.320 -0.000 0.000 0.297 225 A C -1.349 176.140 177.584 -0.159 0.000 1.056 225 A CA -0.688 51.279 52.037 -0.116 0.000 0.688 225 A CB 1.324 20.275 19.000 -0.081 0.000 1.282 225 A HN 0.019 nan 8.150 nan 0.000 0.400 226 I N 2.224 122.693 120.570 -0.168 0.000 2.382 226 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 226 I C 0.124 176.177 176.117 -0.107 0.000 1.007 226 I CA -0.038 61.159 61.300 -0.171 0.000 1.142 226 I CB 0.893 38.757 38.000 -0.227 0.000 1.289 226 I HN 0.775 nan 8.210 nan 0.000 0.453 227 E N 7.036 127.190 120.200 -0.077 0.000 2.239 227 E HA 0.365 4.715 4.350 -0.000 0.000 0.261 227 E C -1.674 174.899 176.600 -0.045 0.000 1.016 227 E CA -1.606 54.761 56.400 -0.055 0.000 0.882 227 E CB 1.229 30.904 29.700 -0.041 0.000 1.190 227 E HN 0.262 nan 8.360 nan 0.000 0.415 228 P HA -0.133 nan 4.420 nan 0.000 0.222 228 P C 0.207 177.502 177.300 -0.009 0.000 1.147 228 P CA 1.263 64.348 63.100 -0.025 0.000 0.790 228 P CB 0.176 31.864 31.700 -0.021 0.000 0.780 229 D N -1.979 118.417 120.400 -0.006 0.000 2.520 229 D HA 0.054 4.694 4.640 -0.000 0.000 0.223 229 D C 0.304 176.612 176.300 0.014 0.000 1.186 229 D CA 0.059 54.064 54.000 0.008 0.000 0.821 229 D CB 0.205 41.008 40.800 0.006 0.000 1.072 229 D HN 0.228 nan 8.370 nan 0.000 0.518 230 K N -0.787 119.616 120.400 0.005 0.000 2.575 230 K HA 0.590 4.910 4.320 -0.000 0.000 0.279 230 K C -1.718 174.884 176.600 0.004 0.000 0.969 230 K CA -0.977 55.319 56.287 0.016 0.000 0.868 230 K CB 2.053 34.560 32.500 0.011 0.000 1.457 230 K HN -0.176 nan 8.250 nan 0.000 0.426 231 V N 2.494 122.429 119.914 0.034 0.000 2.417 231 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 231 V C -0.464 175.667 176.094 0.061 0.000 1.024 231 V CA -0.748 61.562 62.300 0.018 0.000 0.861 231 V CB 1.313 33.177 31.823 0.068 0.000 0.985 231 V HN 0.624 nan 8.190 nan 0.000 0.436 232 I N 6.129 126.703 120.570 0.007 0.000 2.354 232 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 232 I C -0.755 175.396 176.117 0.056 0.000 0.989 232 I CA -0.588 60.708 61.300 -0.006 0.000 1.188 232 I CB 1.232 39.196 38.000 -0.059 0.000 1.342 232 I HN 0.753 nan 8.210 nan 0.000 0.457 233 Y N 3.310 123.615 120.300 0.008 0.000 2.545 233 Y HA 0.720 5.270 4.550 -0.000 0.000 0.348 233 Y C -0.908 175.023 175.900 0.052 0.000 1.002 233 Y CA -1.247 56.867 58.100 0.024 0.000 1.039 233 Y CB 1.182 39.674 38.460 0.054 0.000 1.271 233 Y HN 0.496 nan 8.280 nan 0.000 0.467 234 E N 2.121 122.421 120.200 0.166 0.000 2.187 234 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 234 E C -1.333 175.391 176.600 0.207 0.000 0.896 234 E CA -0.943 55.501 56.400 0.074 0.000 0.766 234 E CB 1.272 30.983 29.700 0.018 0.000 1.142 234 E HN 0.830 nan 8.360 nan 0.000 0.408 235 D N 2.843 123.360 120.400 0.195 0.000 2.451 235 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 235 D C 1.168 177.536 176.300 0.113 0.000 1.201 235 D CA -0.387 53.742 54.000 0.214 0.000 1.028 235 D CB 0.600 41.564 40.800 0.273 0.000 1.095 235 D HN 0.444 nan 8.370 nan 0.000 0.539 236 L N -0.600 120.681 121.223 0.097 0.000 2.201 236 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 236 L C 1.670 178.566 176.870 0.044 0.000 1.105 236 L CA 1.014 55.890 54.840 0.060 0.000 0.775 236 L CB -0.630 41.461 42.059 0.053 0.000 0.913 236 L HN 0.426 nan 8.230 nan 0.000 0.440 237 N N -0.287 118.443 118.700 0.051 0.000 2.571 237 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 237 N C 1.202 176.718 175.510 0.010 0.000 1.154 237 N CA 0.494 53.562 53.050 0.031 0.000 0.907 237 N CB 0.162 38.672 38.487 0.038 0.000 0.977 237 N HN 0.443 nan 8.380 nan 0.000 0.449 238 G N 0.617 109.422 108.800 0.009 0.000 2.159 238 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 238 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 238 G C -0.310 174.555 174.900 -0.058 0.000 0.977 238 G CA -0.375 44.715 45.100 -0.017 0.000 0.652 238 G HN 0.284 nan 8.290 nan 0.000 0.531 239 N N 0.680 119.333 118.700 -0.079 0.000 2.514 239 N HA 0.452 5.192 4.740 -0.000 0.000 0.277 239 N C 0.132 175.423 175.510 -0.365 0.000 1.126 239 N CA 0.521 53.449 53.050 -0.204 0.000 0.978 239 N CB 1.467 39.829 38.487 -0.207 0.000 1.106 239 N HN 0.245 nan 8.380 nan 0.000 0.461 240 T N 1.286 115.587 114.554 -0.422 0.000 2.882 240 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 240 T C -0.825 173.445 174.700 -0.718 0.000 0.992 240 T CA -0.194 61.639 62.100 -0.445 0.000 1.076 240 T CB 0.191 68.908 68.868 -0.252 0.000 0.961 240 T HN 0.481 nan 8.240 nan 0.000 0.490 241 H N 1.203 119.971 119.070 -0.502 0.000 2.865 241 H HA 0.599 5.155 4.556 -0.000 0.000 0.372 241 H C -0.563 174.466 175.328 -0.499 0.000 1.173 241 H CA -1.012 54.686 56.048 -0.583 0.000 1.147 241 H CB 1.648 30.842 29.762 -0.947 0.000 1.805 241 H HN 0.745 nan 8.280 nan 0.000 0.553 242 E N 0.496 120.639 120.200 -0.095 0.000 2.343 242 E HA 0.644 4.994 4.350 -0.000 0.000 0.270 242 E C -1.598 175.063 176.600 0.101 0.000 0.895 242 E CA -1.166 55.234 56.400 -0.001 0.000 0.767 242 E CB 2.942 32.633 29.700 -0.015 0.000 1.248 242 E HN 0.260 nan 8.360 nan 0.000 0.440 243 V N 2.187 122.181 119.914 0.133 0.000 2.686 243 V HA 0.432 4.552 4.120 -0.000 0.000 0.306 243 V C -2.734 173.415 176.094 0.092 0.000 1.065 243 V CA -2.261 60.119 62.300 0.134 0.000 0.894 243 V CB 2.176 34.113 31.823 0.191 0.000 1.004 243 V HN 0.652 nan 8.190 nan 0.000 0.424 244 P HA 0.438 nan 4.420 nan 0.000 0.266 244 P C -1.124 176.217 177.300 0.070 0.000 1.195 244 P CA 0.119 63.253 63.100 0.057 0.000 0.768 244 P CB 0.824 32.552 31.700 0.047 0.000 0.838 245 A N 2.513 125.371 122.820 0.063 0.000 2.509 245 A HA 0.374 4.694 4.320 -0.000 0.000 0.282 245 A C 0.662 178.288 177.584 0.071 0.000 1.054 245 A CA -0.421 51.664 52.037 0.079 0.000 0.820 245 A CB 1.054 20.104 19.000 0.083 0.000 1.333 245 A HN 0.375 nan 8.150 nan 0.000 0.409 246 K N 2.049 122.507 120.400 0.097 0.000 2.137 246 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 246 K C -0.097 176.602 176.600 0.164 0.000 1.052 246 K CA 1.318 57.667 56.287 0.104 0.000 0.961 246 K CB 0.012 32.569 32.500 0.095 0.000 0.741 246 K HN 0.622 nan 8.250 nan 0.000 0.452 247 F N 0.903 120.871 119.950 0.031 0.000 2.547 247 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 247 F C -1.038 174.809 175.800 0.078 0.000 1.121 247 F CA -0.525 57.498 58.000 0.038 0.000 0.911 247 F CB 1.654 40.666 39.000 0.019 0.000 1.179 247 F HN 0.053 nan 8.300 nan 0.000 0.443 248 T N 4.400 118.553 114.554 -0.667 0.000 2.916 248 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 248 T C -1.152 173.133 174.700 -0.692 0.000 1.055 248 T CA -0.880 60.983 62.100 -0.396 0.000 1.009 248 T CB 1.920 70.799 68.868 0.019 0.000 1.118 248 T HN 0.687 nan 8.240 nan 0.000 0.497 249 M N 2.603 122.022 119.600 -0.301 0.000 2.206 249 M HA 0.536 5.016 4.480 -0.000 0.000 0.272 249 M C -2.486 173.623 176.300 -0.317 0.000 1.012 249 M CA -0.877 54.242 55.300 -0.302 0.000 0.986 249 M CB 1.119 33.502 32.600 -0.362 0.000 1.740 249 M HN 0.848 nan 8.290 nan 0.000 0.472 250 F N 3.904 123.733 119.950 -0.202 0.000 2.532 250 F HA 0.580 5.107 4.527 -0.000 0.000 0.321 250 F C 0.300 176.006 175.800 -0.155 0.000 1.089 250 F CA -0.751 57.148 58.000 -0.168 0.000 0.926 250 F CB 1.851 40.768 39.000 -0.138 0.000 1.168 250 F HN 0.383 nan 8.300 nan 0.000 0.459 251 M N 5.049 124.616 119.600 -0.054 0.000 2.219 251 M HA 0.229 4.709 4.480 -0.000 0.000 0.353 251 M C -2.365 173.845 176.300 -0.150 0.000 1.304 251 M CA -2.321 52.896 55.300 -0.138 0.000 1.115 251 M CB -0.006 32.438 32.600 -0.260 0.000 1.664 251 M HN 0.190 nan 8.290 nan 0.000 0.459 252 P HA 0.228 nan 4.420 nan 0.000 0.278 252 P C -0.510 176.550 177.300 -0.400 0.000 1.258 252 P CA -0.446 62.438 63.100 -0.359 0.000 0.811 252 P CB 0.527 31.779 31.700 -0.747 0.000 1.063 253 S N 0.272 115.775 115.700 -0.328 0.000 2.645 253 S HA 0.543 5.013 4.470 -0.000 0.000 0.266 253 S C -0.362 174.166 174.600 -0.119 0.000 1.258 253 S CA -0.343 57.650 58.200 -0.345 0.000 0.990 253 S CB -0.080 63.000 63.200 -0.200 0.000 0.967 253 S HN 0.203 nan 8.310 nan 0.000 0.556 254 F N 0.967 120.833 119.950 -0.139 0.000 2.492 254 F HA 0.603 5.130 4.527 -0.000 0.000 0.327 254 F C 0.486 176.242 175.800 -0.073 0.000 1.079 254 F CA -1.118 56.815 58.000 -0.111 0.000 0.967 254 F CB 1.707 40.655 39.000 -0.087 0.000 1.169 254 F HN 0.883 nan 8.300 nan 0.000 0.472 255 Q N 0.568 120.450 119.800 0.137 0.000 2.605 255 Q HA 0.819 5.159 4.340 -0.000 0.000 0.296 255 Q C -0.625 175.394 176.000 0.032 0.000 1.056 255 Q CA -1.365 54.479 55.803 0.068 0.000 0.778 255 Q CB 1.967 30.728 28.738 0.038 0.000 1.497 255 Q HN 0.750 nan 8.270 nan 0.000 0.443 256 G N 0.899 109.714 108.800 0.024 0.000 2.507 256 G HA2 0.530 4.490 3.960 -0.000 0.000 0.271 256 G HA3 0.530 4.490 3.960 -0.000 0.000 0.271 256 G C -2.381 172.522 174.900 0.004 0.000 1.189 256 G CA -1.144 43.962 45.100 0.010 0.000 0.859 256 G HN 0.558 nan 8.290 nan 0.000 0.542 257 P HA 0.225 nan 4.420 nan 0.000 0.278 257 P C 0.339 177.641 177.300 0.004 0.000 1.266 257 P CA -0.413 62.686 63.100 -0.001 0.000 0.807 257 P CB 1.555 33.251 31.700 -0.007 0.000 1.094 258 E N 0.112 120.315 120.200 0.005 0.000 2.204 258 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 258 E C 1.729 178.331 176.600 0.003 0.000 0.989 258 E CA 0.676 57.079 56.400 0.005 0.000 0.824 258 E CB -0.828 28.876 29.700 0.007 0.000 0.756 258 E HN 0.177 nan 8.360 nan 0.000 0.477 259 V N 0.717 120.632 119.914 0.001 0.000 2.407 259 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 259 V C 2.197 178.290 176.094 -0.003 0.000 1.055 259 V CA 1.288 63.587 62.300 -0.001 0.000 1.049 259 V CB -0.086 31.735 31.823 -0.003 0.000 0.662 259 V HN 0.044 nan 8.190 nan 0.000 0.455 260 V N 0.393 120.307 119.914 -0.001 0.000 2.379 260 V HA -0.103 4.017 4.120 -0.000 0.000 0.245 260 V C 2.803 178.899 176.094 0.003 0.000 1.044 260 V CA 1.756 64.056 62.300 0.001 0.000 1.036 260 V CB -1.102 30.725 31.823 0.006 0.000 0.664 260 V HN 0.620 nan 8.190 nan 0.000 0.453 261 A N 0.949 123.773 122.820 0.006 0.000 1.978 261 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 261 A C 2.552 180.139 177.584 0.005 0.000 1.170 261 A CA 2.204 54.245 52.037 0.008 0.000 0.636 261 A CB -0.753 18.252 19.000 0.009 0.000 0.810 261 A HN 0.693 nan 8.150 nan 0.000 0.448 262 S N 0.263 115.964 115.700 0.001 0.000 2.400 262 S HA 0.191 4.661 4.470 -0.000 0.000 0.232 262 S C 1.266 175.861 174.600 -0.009 0.000 1.025 262 S CA 0.807 59.006 58.200 -0.002 0.000 0.993 262 S CB -0.852 62.346 63.200 -0.003 0.000 0.808 262 S HN 1.011 nan 8.310 nan 0.000 0.478 263 A N 1.653 124.464 122.820 -0.016 0.000 2.292 263 A HA 0.623 4.943 4.320 -0.000 0.000 0.265 263 A C 1.034 178.617 177.584 -0.001 0.000 1.133 263 A CA -0.149 51.868 52.037 -0.034 0.000 0.807 263 A CB -0.931 18.034 19.000 -0.059 0.000 1.102 263 A HN 0.709 nan 8.150 nan 0.000 0.502 264 G N -0.723 108.089 108.800 0.020 0.000 2.732 264 G HA2 0.253 4.213 3.960 -0.000 0.000 0.244 264 G HA3 0.253 4.213 3.960 -0.000 0.000 0.244 264 G C 0.401 175.341 174.900 0.067 0.000 1.226 264 G CA 0.501 45.647 45.100 0.077 0.000 0.860 264 G HN 0.834 nan 8.290 nan 0.000 0.583 265 D N -0.320 120.115 120.400 0.058 0.000 2.378 265 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 265 D C 1.298 177.628 176.300 0.050 0.000 1.012 265 D CA 0.376 54.402 54.000 0.043 0.000 0.905 265 D CB 0.219 41.037 40.800 0.029 0.000 0.895 265 D HN 0.220 nan 8.370 nan 0.000 0.532 266 K N 0.137 120.589 120.400 0.086 0.000 2.361 266 K HA 0.123 4.443 4.320 -0.000 0.000 0.196 266 K C 1.817 178.484 176.600 0.110 0.000 1.039 266 K CA 0.131 56.471 56.287 0.089 0.000 1.001 266 K CB 0.473 33.036 32.500 0.106 0.000 0.795 266 K HN 0.183 nan 8.250 nan 0.000 0.495 267 V N 0.479 120.461 119.914 0.114 0.000 2.806 267 V HA 0.221 4.341 4.120 -0.000 0.000 0.239 267 V C 0.780 176.899 176.094 0.042 0.000 1.113 267 V CA 0.448 62.798 62.300 0.083 0.000 1.137 267 V CB 0.079 31.938 31.823 0.060 0.000 0.865 267 V HN 0.095 nan 8.190 nan 0.000 0.482 268 A N 1.791 124.633 122.820 0.036 0.000 2.276 268 A HA 0.351 4.671 4.320 -0.000 0.000 0.300 268 A C 0.233 177.830 177.584 0.022 0.000 1.235 268 A CA -0.231 51.821 52.037 0.024 0.000 0.867 268 A CB -0.156 18.855 19.000 0.020 0.000 1.137 268 A HN 0.373 nan 8.150 nan 0.000 0.527 269 N N 4.454 123.164 118.700 0.018 0.000 2.434 269 N HA 0.011 4.751 4.740 -0.000 0.000 0.268 269 N C -1.449 174.070 175.510 0.014 0.000 1.256 269 N CA -1.114 51.944 53.050 0.014 0.000 0.914 269 N CB 1.066 39.560 38.487 0.013 0.000 1.088 269 N HN 0.347 nan 8.380 nan 0.000 0.478 270 P HA -0.118 nan 4.420 nan 0.000 0.221 270 P C 0.646 177.953 177.300 0.011 0.000 1.145 270 P CA 1.024 64.131 63.100 0.012 0.000 0.795 270 P CB 0.194 31.900 31.700 0.010 0.000 0.775 271 A N 0.394 123.221 122.820 0.011 0.000 2.021 271 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 271 A C 1.516 179.108 177.584 0.014 0.000 1.163 271 A CA 1.409 53.453 52.037 0.011 0.000 0.676 271 A CB -0.708 18.298 19.000 0.010 0.000 0.818 271 A HN 0.385 nan 8.150 nan 0.000 0.453 272 N N -3.402 115.309 118.700 0.017 0.000 2.036 272 N HA 0.092 4.832 4.740 -0.000 0.000 0.228 272 N C 0.176 175.700 175.510 0.024 0.000 1.368 272 N CA 0.380 53.444 53.050 0.022 0.000 0.846 272 N CB -0.028 38.477 38.487 0.029 0.000 1.145 272 N HN 0.252 nan 8.380 nan 0.000 0.502 273 K N -0.584 119.828 120.400 0.020 0.000 3.472 273 K HA -0.193 4.127 4.320 -0.000 0.000 0.315 273 K C -0.408 176.205 176.600 0.021 0.000 1.320 273 K CA 1.062 57.360 56.287 0.019 0.000 0.962 273 K CB -1.447 31.062 32.500 0.016 0.000 1.251 273 K HN 0.393 nan 8.250 nan 0.000 0.443 274 M N 0.837 120.452 119.600 0.026 0.000 2.202 274 M HA 0.118 4.598 4.480 -0.000 0.000 0.316 274 M C 0.628 176.945 176.300 0.027 0.000 1.138 274 M CA -0.276 55.043 55.300 0.030 0.000 1.151 274 M CB 0.769 33.394 32.600 0.042 0.000 1.422 274 M HN -0.172 nan 8.290 nan 0.000 0.471 275 V N 3.126 123.060 119.914 0.033 0.000 2.479 275 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 275 V C 0.281 176.384 176.094 0.015 0.000 1.031 275 V CA -0.099 62.220 62.300 0.031 0.000 1.038 275 V CB -0.236 31.617 31.823 0.050 0.000 0.981 275 V HN 0.559 nan 8.190 nan 0.000 0.478 276 I N 6.706 127.280 120.570 0.007 0.000 2.505 276 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 276 I C 0.174 176.267 176.117 -0.039 0.000 1.104 276 I CA 0.420 61.710 61.300 -0.017 0.000 1.387 276 I CB 0.388 38.385 38.000 -0.006 0.000 1.404 276 I HN 0.565 nan 8.210 nan 0.000 0.528 277 V N 2.944 122.803 119.914 -0.093 0.000 3.102 277 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 277 V C -0.455 175.523 176.094 -0.193 0.000 1.135 277 V CA -0.966 61.247 62.300 -0.145 0.000 1.022 277 V CB 1.838 33.532 31.823 -0.215 0.000 1.056 277 V HN 0.763 nan 8.190 nan 0.000 0.436 278 N N 1.399 119.997 118.700 -0.171 0.000 2.717 278 N HA 0.421 5.161 4.740 -0.000 0.000 0.314 278 N C 0.750 176.148 175.510 -0.187 0.000 1.324 278 N CA -0.626 52.338 53.050 -0.143 0.000 0.902 278 N CB 0.269 38.715 38.487 -0.068 0.000 1.126 278 N HN 0.587 nan 8.380 nan 0.000 0.579 279 R N -1.204 119.253 120.500 -0.072 0.000 2.152 279 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 279 R C 0.626 177.010 176.300 0.141 0.000 1.117 279 R CA 1.305 57.405 56.100 -0.001 0.000 0.981 279 R CB -0.599 29.723 30.300 0.037 0.000 0.870 279 R HN 0.524 nan 8.270 nan 0.000 0.451 280 c N 0.042 118.737 118.600 0.159 0.000 2.559 280 c HA 0.242 4.812 4.570 -0.000 0.000 0.300 280 c C -0.111 174.260 174.090 0.467 0.000 1.288 280 c CA -0.745 55.767 56.329 0.305 0.000 1.699 280 c CB -1.583 41.073 42.510 0.242 0.000 1.819 280 c HN 0.508 nan 8.230 nan 0.000 0.600 281 F N 0.927 120.977 119.950 0.167 0.000 3.090 281 F HA -0.211 4.316 4.527 -0.000 0.000 0.282 281 F C 0.621 176.561 175.800 0.234 0.000 0.923 281 F CA 1.239 59.350 58.000 0.184 0.000 0.977 281 F CB -1.492 37.620 39.000 0.187 0.000 0.954 281 F HN 0.499 nan 8.300 nan 0.000 0.695 282 Q N 0.484 120.362 119.800 0.131 0.000 2.342 282 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 282 Q C -0.057 175.834 176.000 -0.181 0.000 1.038 282 Q CA -1.083 54.585 55.803 -0.225 0.000 0.832 282 Q CB 1.527 30.100 28.738 -0.275 0.000 1.323 282 Q HN 0.229 nan 8.270 nan 0.000 0.448 283 N N 3.876 122.447 118.700 -0.215 0.000 2.454 283 N HA 0.045 4.785 4.740 -0.000 0.000 0.260 283 N C -1.999 173.453 175.510 -0.096 0.000 1.218 283 N CA -0.931 52.062 53.050 -0.096 0.000 0.904 283 N CB 1.077 39.557 38.487 -0.013 0.000 1.065 283 N HN 0.401 nan 8.380 nan 0.000 0.462 284 P HA -0.075 nan 4.420 nan 0.000 0.217 284 P C 0.602 177.842 177.300 -0.101 0.000 1.150 284 P CA 1.337 64.391 63.100 -0.076 0.000 0.832 284 P CB 0.266 31.928 31.700 -0.063 0.000 0.787 285 T N -2.261 112.220 114.554 -0.123 0.000 2.781 285 T HA -0.021 4.329 4.350 -0.000 0.000 0.252 285 T C 0.268 174.744 174.700 -0.372 0.000 1.039 285 T CA 1.051 62.984 62.100 -0.279 0.000 1.147 285 T CB -0.648 67.999 68.868 -0.370 0.000 0.865 285 T HN -0.004 nan 8.240 nan 0.000 0.423 286 Y N 2.096 122.368 120.300 -0.046 0.000 2.595 286 Y HA 0.358 4.908 4.550 -0.000 0.000 0.336 286 Y C 1.297 177.145 175.900 -0.086 0.000 0.996 286 Y CA -0.790 57.287 58.100 -0.038 0.000 1.260 286 Y CB 0.613 39.071 38.460 -0.005 0.000 1.108 286 Y HN -0.057 nan 8.280 nan 0.000 0.509 287 K N 1.335 121.746 120.400 0.019 0.000 2.439 287 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 287 K C 0.875 177.436 176.600 -0.065 0.000 1.041 287 K CA 0.689 56.939 56.287 -0.062 0.000 0.970 287 K CB 0.138 32.632 32.500 -0.010 0.000 0.773 287 K HN 0.686 nan 8.250 nan 0.000 0.479 288 N N 0.767 119.504 118.700 0.060 0.000 2.336 288 N HA 0.002 4.742 4.740 -0.000 0.000 0.189 288 N C 0.276 175.910 175.510 0.206 0.000 1.113 288 N CA 0.072 53.242 53.050 0.199 0.000 0.858 288 N CB 0.063 38.578 38.487 0.047 0.000 0.970 288 N HN 0.088 nan 8.380 nan 0.000 0.471 289 I N 0.754 121.308 120.570 -0.026 0.000 2.377 289 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 289 I C -0.820 175.128 176.117 -0.283 0.000 0.987 289 I CA -0.793 60.485 61.300 -0.037 0.000 1.185 289 I CB 0.799 38.799 38.000 -0.000 0.000 1.341 289 I HN -0.235 nan 8.210 nan 0.000 0.455 290 F N 2.666 122.661 119.950 0.076 0.000 2.577 290 F HA 0.729 5.256 4.527 -0.000 0.000 0.318 290 F C 0.593 176.447 175.800 0.090 0.000 1.065 290 F CA -0.773 57.291 58.000 0.106 0.000 0.929 290 F CB 2.094 41.164 39.000 0.117 0.000 1.237 290 F HN 0.351 nan 8.300 nan 0.000 0.468 291 G N 0.615 109.610 108.800 0.326 0.000 2.452 291 G HA2 0.646 4.606 3.960 -0.000 0.000 0.324 291 G HA3 0.646 4.606 3.960 -0.000 0.000 0.324 291 G C -2.055 173.036 174.900 0.318 0.000 1.214 291 G CA -0.810 44.444 45.100 0.256 0.000 0.947 291 G HN 0.501 nan 8.290 nan 0.000 0.478 292 V N 1.378 121.403 119.914 0.185 0.000 2.623 292 V HA 0.917 5.037 4.120 -0.000 0.000 0.304 292 V C 0.715 176.848 176.094 0.065 0.000 1.054 292 V CA 0.684 63.042 62.300 0.096 0.000 0.882 292 V CB 0.868 32.707 31.823 0.028 0.000 1.002 292 V HN 1.930 nan 8.190 nan 0.000 0.424 293 G N 3.378 112.205 108.800 0.045 0.000 2.472 293 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.205 293 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.205 293 G C 0.409 175.344 174.900 0.059 0.000 1.270 293 G CA -0.198 44.919 45.100 0.029 0.000 0.974 293 G HN 0.860 nan 8.290 nan 0.000 0.542 294 V N 0.220 120.142 119.914 0.013 0.000 2.594 294 V HA -0.116 4.004 4.120 -0.000 0.000 0.253 294 V C 2.939 179.049 176.094 0.026 0.000 1.069 294 V CA 2.244 64.550 62.300 0.011 0.000 1.082 294 V CB -0.283 31.472 31.823 -0.113 0.000 0.680 294 V HN 1.016 nan 8.190 nan 0.000 0.469 295 V N 0.872 120.796 119.914 0.016 0.000 3.078 295 V HA -0.068 4.052 4.120 -0.000 0.000 0.265 295 V C 1.475 177.611 176.094 0.069 0.000 1.122 295 V CA 1.448 63.763 62.300 0.026 0.000 1.141 295 V CB -0.653 31.178 31.823 0.013 0.000 0.735 295 V HN 0.811 nan 8.190 nan 0.000 0.498 296 T N 0.080 114.706 114.554 0.119 0.000 2.919 296 T HA 0.524 4.873 4.350 -0.000 0.000 0.302 296 T C 0.063 174.819 174.700 0.094 0.000 1.031 296 T CA -0.033 62.152 62.100 0.141 0.000 1.127 296 T CB 1.401 70.448 68.868 0.298 0.000 0.952 296 T HN 0.489 nan 8.240 nan 0.000 0.540 297 A N 4.431 127.276 122.820 0.041 0.000 2.527 297 A HA 0.562 4.882 4.320 -0.000 0.000 0.313 297 A C 0.195 177.778 177.584 -0.002 0.000 1.410 297 A CA -0.810 51.240 52.037 0.023 0.000 1.060 297 A CB -0.713 18.291 19.000 0.006 0.000 1.137 297 A HN 0.881 nan 8.150 nan 0.000 0.542 298 I N 4.003 124.593 120.570 0.033 0.000 2.378 298 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 298 I C -2.182 173.955 176.117 0.033 0.000 0.992 298 I CA -2.224 59.092 61.300 0.026 0.000 1.154 298 I CB 1.947 39.995 38.000 0.081 0.000 1.315 298 I HN 0.396 nan 8.210 nan 0.000 0.448 299 P HA 0.155 nan 4.420 nan 0.000 0.267 299 P C -2.455 174.868 177.300 0.038 0.000 1.200 299 P CA -0.805 62.308 63.100 0.023 0.000 0.772 299 P CB -0.319 31.388 31.700 0.012 0.000 0.855 300 P HA 0.069 nan 4.420 nan 0.000 0.265 300 P C 0.917 178.248 177.300 0.050 0.000 1.187 300 P CA 0.284 63.417 63.100 0.056 0.000 0.766 300 P CB 0.313 32.045 31.700 0.053 0.000 0.820 301 I N 1.052 121.656 120.570 0.057 0.000 2.202 301 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 301 I C 1.181 177.326 176.117 0.047 0.000 1.091 301 I CA 1.507 62.832 61.300 0.041 0.000 1.368 301 I CB -0.145 37.867 38.000 0.020 0.000 1.058 301 I HN 0.494 nan 8.210 nan 0.000 0.410 302 E N 0.947 121.192 120.200 0.075 0.000 2.314 302 E HA 0.282 4.632 4.350 -0.000 0.000 0.272 302 E C -0.743 175.895 176.600 0.062 0.000 0.884 302 E CA -0.962 55.482 56.400 0.074 0.000 0.753 302 E CB 1.647 31.410 29.700 0.104 0.000 1.213 302 E HN -0.051 nan 8.360 nan 0.000 0.432 303 K N 2.572 122.996 120.400 0.039 0.000 2.315 303 K HA 0.099 4.419 4.320 -0.000 0.000 0.291 303 K C -0.489 176.114 176.600 0.004 0.000 1.074 303 K CA -0.050 56.250 56.287 0.021 0.000 0.936 303 K CB 0.322 32.832 32.500 0.018 0.000 1.049 303 K HN 0.670 nan 8.250 nan 0.000 0.471 304 T N 2.051 116.590 114.554 -0.026 0.000 2.922 304 T HA 0.266 4.616 4.350 -0.000 0.000 0.285 304 T C -1.762 172.907 174.700 -0.052 0.000 1.005 304 T CA -1.917 60.135 62.100 -0.080 0.000 1.061 304 T CB 1.324 70.062 68.868 -0.216 0.000 1.007 304 T HN 0.332 nan 8.240 nan 0.000 0.502 305 P HA -0.010 nan 4.420 nan 0.000 0.216 305 P C 0.226 177.516 177.300 -0.016 0.000 1.157 305 P CA 0.948 64.036 63.100 -0.020 0.000 0.880 305 P CB 0.010 31.703 31.700 -0.011 0.000 0.791 306 I N -0.372 120.180 120.570 -0.030 0.000 2.315 306 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 306 I C -2.353 173.752 176.117 -0.019 0.000 1.006 306 I CA -3.742 57.550 61.300 -0.013 0.000 1.265 306 I CB 0.516 38.516 38.000 -0.000 0.000 1.387 306 I HN -0.241 nan 8.210 nan 0.000 0.475 307 P HA 0.018 nan 4.420 nan 0.000 0.261 307 P C -0.428 176.890 177.300 0.030 0.000 1.173 307 P CA 0.771 63.874 63.100 0.006 0.000 0.760 307 P CB 0.450 32.153 31.700 0.006 0.000 0.783 308 T N 1.932 116.513 114.554 0.044 0.000 2.916 308 T HA 0.654 5.004 4.350 -0.000 0.000 0.305 308 T C -0.070 174.703 174.700 0.121 0.000 1.119 308 T CA -0.524 61.653 62.100 0.128 0.000 1.008 308 T CB 1.886 70.807 68.868 0.087 0.000 1.129 308 T HN 0.381 nan 8.240 nan 0.000 0.480 309 G N 0.187 109.074 108.800 0.145 0.000 2.685 309 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 309 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 309 G C -1.000 173.988 174.900 0.147 0.000 1.277 309 G CA -0.552 44.611 45.100 0.104 0.000 0.986 309 G HN 0.682 nan 8.290 nan 0.000 0.487 310 V N 2.167 122.148 119.914 0.113 0.000 2.498 310 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 310 V C -1.747 174.415 176.094 0.113 0.000 1.048 310 V CA -1.811 60.558 62.300 0.115 0.000 0.967 310 V CB 1.485 33.362 31.823 0.091 0.000 0.988 310 V HN 0.596 nan 8.190 nan 0.000 0.473 311 P HA 0.296 nan 4.420 nan 0.000 0.275 311 P C -1.542 175.810 177.300 0.086 0.000 1.228 311 P CA -0.528 62.632 63.100 0.100 0.000 0.786 311 P CB 0.681 32.430 31.700 0.082 0.000 0.927 312 K N 1.085 121.541 120.400 0.093 0.000 2.404 312 K HA 0.363 4.683 4.320 -0.000 0.000 0.257 312 K C 0.503 177.118 176.600 0.025 0.000 1.026 312 K CA -0.397 55.929 56.287 0.065 0.000 0.951 312 K CB 0.606 33.155 32.500 0.081 0.000 1.203 312 K HN 0.449 nan 8.250 nan 0.000 0.446 313 T N -1.588 112.964 114.554 -0.003 0.000 2.847 313 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 313 T C 1.521 176.195 174.700 -0.042 0.000 0.984 313 T CA -0.390 61.688 62.100 -0.037 0.000 0.988 313 T CB 1.461 70.293 68.868 -0.060 0.000 1.040 313 T HN 0.447 nan 8.240 nan 0.000 0.528 314 G N 0.184 108.945 108.800 -0.066 0.000 2.491 314 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 314 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 314 G C 1.443 176.350 174.900 0.011 0.000 1.180 314 G CA 1.174 46.242 45.100 -0.052 0.000 0.774 314 G HN 0.819 nan 8.290 nan 0.000 0.562 315 M N -0.248 119.358 119.600 0.009 0.000 2.117 315 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 315 M C 2.634 178.949 176.300 0.025 0.000 1.065 315 M CA 1.510 56.836 55.300 0.044 0.000 1.114 315 M CB -0.159 32.464 32.600 0.039 0.000 1.361 315 M HN 0.272 nan 8.290 nan 0.000 0.408 316 M N 0.240 119.838 119.600 -0.002 0.000 2.080 316 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 316 M C 1.951 178.212 176.300 -0.065 0.000 1.068 316 M CA 1.417 56.703 55.300 -0.023 0.000 1.109 316 M CB -0.554 32.039 32.600 -0.012 0.000 1.342 316 M HN 0.318 nan 8.290 nan 0.000 0.405 317 I N 0.240 120.782 120.570 -0.046 0.000 2.179 317 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 317 I C 2.100 178.188 176.117 -0.047 0.000 1.088 317 I CA 1.749 63.014 61.300 -0.059 0.000 1.357 317 I CB -1.555 36.432 38.000 -0.020 0.000 1.051 317 I HN 0.410 nan 8.210 nan 0.000 0.409 318 E N 0.664 120.873 120.200 0.015 0.000 2.118 318 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 318 E C 2.227 178.825 176.600 -0.004 0.000 0.992 318 E CA 1.227 57.655 56.400 0.046 0.000 0.804 318 E CB -0.132 29.647 29.700 0.131 0.000 0.741 318 E HN 0.612 nan 8.360 nan 0.000 0.458 319 Q N -0.016 119.770 119.800 -0.024 0.000 2.083 319 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 319 Q C 2.217 178.149 176.000 -0.112 0.000 0.969 319 Q CA 1.121 56.899 55.803 -0.041 0.000 0.838 319 Q CB -0.073 28.655 28.738 -0.017 0.000 0.900 319 Q HN 0.319 nan 8.270 nan 0.000 0.436 320 M N 0.307 119.765 119.600 -0.236 0.000 2.106 320 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 320 M C 2.385 178.568 176.300 -0.196 0.000 1.068 320 M CA 1.676 56.729 55.300 -0.411 0.000 1.100 320 M CB -0.421 31.803 32.600 -0.627 0.000 1.351 320 M HN 0.258 nan 8.290 nan 0.000 0.404 321 A N 0.160 122.906 122.820 -0.124 0.000 1.902 321 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 321 A C 2.140 179.684 177.584 -0.068 0.000 1.181 321 A CA 1.589 53.577 52.037 -0.081 0.000 0.623 321 A CB -0.588 18.377 19.000 -0.057 0.000 0.818 321 A HN 0.469 nan 8.150 nan 0.000 0.443 322 M N -0.563 119.014 119.600 -0.039 0.000 2.086 322 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 322 M C 2.596 178.936 176.300 0.067 0.000 1.067 322 M CA 1.493 56.802 55.300 0.015 0.000 1.116 322 M CB -0.491 32.123 32.600 0.023 0.000 1.348 322 M HN 0.469 nan 8.290 nan 0.000 0.407 323 A N -0.035 122.800 122.820 0.026 0.000 1.858 323 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 323 A C 2.253 179.888 177.584 0.085 0.000 1.190 323 A CA 1.805 53.895 52.037 0.089 0.000 0.617 323 A CB -1.089 17.979 19.000 0.113 0.000 0.827 323 A HN 0.294 nan 8.150 nan 0.000 0.443 324 V N -0.183 119.726 119.914 -0.009 0.000 2.407 324 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 324 V C 3.046 178.937 176.094 -0.339 0.000 1.055 324 V CA 1.897 64.089 62.300 -0.179 0.000 1.049 324 V CB -1.164 30.583 31.823 -0.127 0.000 0.662 324 V HN 0.632 nan 8.190 nan 0.000 0.455 325 A N -0.812 121.878 122.820 -0.217 0.000 1.902 325 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 325 A C 1.997 179.419 177.584 -0.270 0.000 1.181 325 A CA 2.206 54.085 52.037 -0.263 0.000 0.623 325 A CB -0.810 18.048 19.000 -0.238 0.000 0.818 325 A HN 0.683 nan 8.150 nan 0.000 0.443 326 H N -0.361 118.622 119.070 -0.144 0.000 2.389 326 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 326 H C 2.071 177.407 175.328 0.014 0.000 1.081 326 H CA 1.864 57.868 56.048 -0.075 0.000 1.345 326 H CB -0.161 29.509 29.762 -0.154 0.000 1.393 326 H HN 0.647 nan 8.280 nan 0.000 0.520 327 N N -0.116 118.655 118.700 0.118 0.000 2.188 327 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 327 N C 1.482 176.968 175.510 -0.040 0.000 1.018 327 N CA 1.040 54.159 53.050 0.115 0.000 0.858 327 N CB 0.079 38.693 38.487 0.211 0.000 0.989 327 N HN 0.244 nan 8.380 nan 0.000 0.426 328 I N 0.487 120.845 120.570 -0.353 0.000 2.163 328 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 328 I C 2.114 177.988 176.117 -0.404 0.000 1.081 328 I CA 0.882 61.861 61.300 -0.535 0.000 1.353 328 I CB -0.306 37.256 38.000 -0.729 0.000 1.054 328 I HN -0.025 nan 8.210 nan 0.000 0.407 329 V N 1.275 121.028 119.914 -0.267 0.000 2.287 329 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 329 V C 2.144 178.213 176.094 -0.042 0.000 1.053 329 V CA 2.133 64.340 62.300 -0.154 0.000 1.027 329 V CB -0.904 30.830 31.823 -0.147 0.000 0.646 329 V HN 0.441 nan 8.190 nan 0.000 0.447 330 N N 0.085 118.802 118.700 0.028 0.000 2.166 330 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 330 N C 1.611 177.174 175.510 0.089 0.000 1.019 330 N CA 1.708 54.813 53.050 0.092 0.000 0.856 330 N CB -0.457 38.125 38.487 0.159 0.000 0.993 330 N HN 0.658 nan 8.380 nan 0.000 0.426 331 D N 0.038 120.493 120.400 0.093 0.000 2.117 331 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 331 D C 1.881 178.282 176.300 0.169 0.000 0.987 331 D CA 0.710 54.810 54.000 0.166 0.000 0.829 331 D CB 0.007 40.985 40.800 0.296 0.000 0.961 331 D HN 0.201 nan 8.370 nan 0.000 0.460 332 I N 0.134 120.767 120.570 0.105 0.000 2.226 332 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 332 I C 2.008 178.180 176.117 0.092 0.000 1.100 332 I CA 1.010 62.382 61.300 0.120 0.000 1.374 332 I CB -0.207 37.820 38.000 0.046 0.000 1.057 332 I HN -0.005 nan 8.210 nan 0.000 0.413 333 R N 1.254 121.793 120.500 0.066 0.000 2.319 333 R HA 0.057 4.397 4.340 -0.000 0.000 0.204 333 R C -0.000 176.340 176.300 0.066 0.000 0.954 333 R CA 0.095 56.231 56.100 0.060 0.000 1.066 333 R CB -0.333 29.998 30.300 0.052 0.000 0.991 333 R HN 0.389 nan 8.270 nan 0.000 0.486 334 N N 1.327 120.075 118.700 0.079 0.000 2.747 334 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 334 N C -0.828 174.721 175.510 0.065 0.000 1.107 334 N CA 0.760 53.854 53.050 0.073 0.000 0.707 334 N CB -1.210 37.314 38.487 0.062 0.000 1.054 334 N HN 0.310 nan 8.380 nan 0.000 0.555 335 N N 1.354 120.097 118.700 0.071 0.000 2.422 335 N HA 0.240 4.980 4.740 -0.000 0.000 0.266 335 N C -1.115 174.430 175.510 0.059 0.000 1.007 335 N CA -1.714 51.374 53.050 0.064 0.000 0.941 335 N CB 1.211 39.745 38.487 0.078 0.000 1.115 335 N HN -0.029 nan 8.380 nan 0.000 0.492 336 P HA -0.057 nan 4.420 nan 0.000 0.220 336 P C -0.521 176.777 177.300 -0.004 0.000 1.148 336 P CA 0.702 63.817 63.100 0.024 0.000 0.803 336 P CB 0.205 31.913 31.700 0.013 0.000 0.782 337 D N 1.605 121.988 120.400 -0.028 0.000 2.487 337 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 337 D C 0.635 176.832 176.300 -0.171 0.000 1.154 337 D CA 0.934 54.852 54.000 -0.137 0.000 0.876 337 D CB 0.547 41.259 40.800 -0.148 0.000 1.161 337 D HN 0.088 nan 8.370 nan 0.000 0.478 338 K N 1.989 122.225 120.400 -0.275 0.000 2.340 338 K HA 0.451 4.771 4.320 -0.000 0.000 0.244 338 K C -0.874 175.490 176.600 -0.392 0.000 0.973 338 K CA -0.800 55.389 56.287 -0.164 0.000 0.828 338 K CB 1.813 34.310 32.500 -0.004 0.000 1.226 338 K HN 0.330 nan 8.250 nan 0.000 0.437 339 Y N -0.541 119.815 120.300 0.092 0.000 2.462 339 Y HA 0.499 5.049 4.550 -0.000 0.000 0.346 339 Y C -0.102 175.868 175.900 0.117 0.000 0.976 339 Y CA -0.940 57.204 58.100 0.073 0.000 1.044 339 Y CB 2.273 40.750 38.460 0.029 0.000 1.230 339 Y HN 0.620 nan 8.280 nan 0.000 0.455 340 A N 4.353 127.330 122.820 0.261 0.000 2.337 340 A HA 0.752 5.072 4.320 -0.000 0.000 0.329 340 A C -2.794 174.915 177.584 0.208 0.000 1.146 340 A CA -2.067 50.117 52.037 0.245 0.000 0.800 340 A CB 0.722 19.835 19.000 0.188 0.000 1.220 340 A HN 0.419 nan 8.150 nan 0.000 0.472 341 P HA 0.163 nan 4.420 nan 0.000 0.274 341 P C 0.266 177.629 177.300 0.106 0.000 1.231 341 P CA -0.236 62.914 63.100 0.083 0.000 0.790 341 P CB 1.024 32.694 31.700 -0.050 0.000 0.951 342 R N 2.987 123.537 120.500 0.085 0.000 2.115 342 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 342 R C 0.969 177.311 176.300 0.070 0.000 1.111 342 R CA 0.973 57.125 56.100 0.086 0.000 0.976 342 R CB -1.301 29.058 30.300 0.098 0.000 0.870 342 R HN 0.482 nan 8.270 nan 0.000 0.445 343 L N 1.543 122.797 121.223 0.053 0.000 3.634 343 L HA -0.264 4.076 4.340 -0.000 0.000 0.423 343 L C -0.176 176.702 176.870 0.013 0.000 1.253 343 L CA 0.432 55.294 54.840 0.038 0.000 0.885 343 L CB -2.535 39.571 42.059 0.078 0.000 1.789 343 L HN 0.410 nan 8.230 nan 0.000 0.904 344 S N -0.882 114.829 115.700 0.018 0.000 2.645 344 S HA 0.851 5.321 4.470 -0.000 0.000 0.266 344 S C 0.179 174.774 174.600 -0.007 0.000 1.258 344 S CA -0.087 58.098 58.200 -0.025 0.000 0.990 344 S CB 2.416 65.641 63.200 0.042 0.000 0.967 344 S HN 0.758 nan 8.310 nan 0.000 0.556 345 A N 0.930 123.717 122.820 -0.055 0.000 2.488 345 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 345 A C -0.594 177.032 177.584 0.071 0.000 1.045 345 A CA -0.878 51.153 52.037 -0.011 0.000 0.703 345 A CB 0.736 19.693 19.000 -0.072 0.000 1.271 345 A HN 0.808 nan 8.150 nan 0.000 0.400 349 A N 4.015 126.751 122.820 -0.139 0.000 2.316 349 A HA 0.441 4.761 4.320 -0.000 0.000 0.311 349 A C -0.362 176.892 177.584 -0.549 0.000 1.339 349 A CA -0.193 51.753 52.037 -0.152 0.000 0.960 349 A CB 0.254 19.321 19.000 0.113 0.000 1.152 349 A HN 0.621 nan 8.150 nan 0.000 0.547 350 D N 1.940 122.220 120.400 -0.201 0.000 2.351 350 D HA 0.321 4.961 4.640 -0.000 0.000 0.251 350 D C -0.130 176.154 176.300 -0.028 0.000 1.137 350 D CA 0.010 53.931 54.000 -0.132 0.000 0.879 350 D CB 0.277 41.215 40.800 0.230 0.000 1.181 350 D HN 0.361 nan 8.370 nan 0.000 0.448 351 F N 1.202 121.192 119.950 0.067 0.000 2.706 351 F HA 0.341 4.868 4.527 -0.000 0.000 0.308 351 F C 1.767 177.547 175.800 -0.035 0.000 1.095 351 F CA 0.087 58.119 58.000 0.054 0.000 1.244 351 F CB 0.461 39.494 39.000 0.055 0.000 1.063 351 F HN 0.599 nan 8.300 nan 0.000 0.582 352 G N 0.187 108.950 108.800 -0.061 0.000 2.483 352 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 352 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 352 G C 0.972 175.215 174.900 -1.094 0.000 2.335 352 G CA 0.182 44.904 45.100 -0.631 0.000 1.576 352 G HN 0.209 nan 8.290 nan 0.000 0.499 353 E N 1.202 120.852 120.200 -0.916 0.000 2.389 353 E HA 0.201 4.551 4.350 -0.000 0.000 0.199 353 E C -0.018 176.270 176.600 -0.521 0.000 0.978 353 E CA 0.975 56.924 56.400 -0.751 0.000 0.912 353 E CB 0.355 29.885 29.700 -0.282 0.000 0.907 353 E HN 0.602 nan 8.360 nan 0.000 0.494 354 D N -0.709 119.522 120.400 -0.281 0.000 2.636 354 D HA 0.618 5.258 4.640 -0.000 0.000 0.275 354 D C -0.988 175.220 176.300 -0.153 0.000 1.130 354 D CA -0.983 52.940 54.000 -0.127 0.000 1.031 354 D CB 1.340 42.143 40.800 0.006 0.000 1.451 354 D HN 0.015 nan 8.370 nan 0.000 0.505 355 A N -0.972 121.673 122.820 -0.291 0.000 2.594 355 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 355 A C -0.353 176.849 177.584 -0.636 0.000 1.071 355 A CA -0.489 51.132 52.037 -0.693 0.000 0.685 355 A CB 1.535 20.251 19.000 -0.474 0.000 1.285 355 A HN 0.792 nan 8.150 nan 0.000 0.405 356 G N -0.238 108.049 108.800 -0.856 0.000 2.338 356 G HA2 0.535 4.495 3.960 -0.000 0.000 0.298 356 G HA3 0.535 4.495 3.960 -0.000 0.000 0.298 356 G C -0.936 173.647 174.900 -0.528 0.000 1.140 356 G CA -0.255 44.565 45.100 -0.467 0.000 0.860 356 G HN 0.877 nan 8.290 nan 0.000 0.470 357 F N 3.167 122.683 119.950 -0.724 0.000 2.402 357 F HA 0.701 5.228 4.527 -0.000 0.000 0.355 357 F C -1.295 174.152 175.800 -0.589 0.000 1.123 357 F CA -1.372 56.311 58.000 -0.528 0.000 1.021 357 F CB 1.003 39.768 39.000 -0.391 0.000 1.160 357 F HN 0.288 nan 8.300 nan 0.000 0.451 358 F N 7.302 126.966 119.950 -0.476 0.000 2.493 358 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 358 F C -0.979 174.583 175.800 -0.397 0.000 1.126 358 F CA -1.024 56.802 58.000 -0.290 0.000 0.937 358 F CB 1.631 40.483 39.000 -0.248 0.000 1.146 358 F HN 0.374 nan 8.300 nan 0.000 0.442 359 F N 2.842 122.714 119.950 -0.130 0.000 2.518 359 F HA 0.827 5.354 4.527 -0.000 0.000 0.323 359 F C -1.095 174.713 175.800 0.013 0.000 1.129 359 F CA -0.671 57.267 58.000 -0.104 0.000 0.920 359 F CB 1.134 40.143 39.000 0.016 0.000 1.160 359 F HN 0.554 nan 8.300 nan 0.000 0.440 360 A N 4.671 127.106 122.820 -0.641 0.000 2.353 360 A HA 0.525 4.845 4.320 -0.000 0.000 0.299 360 A C -1.931 175.216 177.584 -0.727 0.000 1.089 360 A CA -0.529 51.172 52.037 -0.559 0.000 0.736 360 A CB 1.231 20.082 19.000 -0.248 0.000 1.195 360 A HN 0.690 nan 8.150 nan 0.000 0.447 361 D N 3.534 123.546 120.400 -0.647 0.000 2.469 361 D HA 0.587 5.227 4.640 -0.000 0.000 0.251 361 D C -2.799 173.410 176.300 -0.151 0.000 1.173 361 D CA -1.435 52.337 54.000 -0.380 0.000 0.882 361 D CB 2.279 42.889 40.800 -0.316 0.000 1.129 361 D HN 0.218 nan 8.370 nan 0.000 0.549 362 P HA 0.082 nan 4.420 nan 0.000 0.277 362 P C 0.974 178.211 177.300 -0.106 0.000 1.271 362 P CA -0.634 62.418 63.100 -0.080 0.000 0.795 362 P CB 0.956 32.647 31.700 -0.015 0.000 1.101 363 V N -0.004 119.860 119.914 -0.082 0.000 2.307 363 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 363 V C 1.274 177.342 176.094 -0.043 0.000 1.045 363 V CA 1.536 63.792 62.300 -0.074 0.000 1.024 363 V CB -0.840 30.954 31.823 -0.049 0.000 0.651 363 V HN 0.395 nan 8.190 nan 0.000 0.449 364 I N 2.042 122.605 120.570 -0.012 0.000 2.436 364 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 364 I C -2.144 173.968 176.117 -0.008 0.000 1.083 364 I CA -1.661 59.639 61.300 0.001 0.000 1.372 364 I CB 0.556 38.573 38.000 0.028 0.000 1.408 364 I HN 0.132 nan 8.210 nan 0.000 0.516 365 P HA 0.092 nan 4.420 nan 0.000 0.271 365 P C -2.351 174.948 177.300 -0.002 0.000 1.233 365 P CA -0.791 62.300 63.100 -0.014 0.000 0.789 365 P CB -0.334 31.356 31.700 -0.016 0.000 0.951 366 P HA 0.201 nan 4.420 nan 0.000 0.275 366 P C -0.565 176.728 177.300 -0.011 0.000 1.228 366 P CA -0.007 63.089 63.100 -0.006 0.000 0.786 366 P CB 0.891 32.591 31.700 0.000 0.000 0.927 367 R N 1.356 121.845 120.500 -0.018 0.000 2.540 367 R HA 0.201 4.541 4.340 -0.000 0.000 0.287 367 R C 0.934 177.226 176.300 -0.014 0.000 0.980 367 R CA -0.576 55.505 56.100 -0.031 0.000 0.966 367 R CB 1.112 31.381 30.300 -0.052 0.000 1.106 367 R HN 0.453 nan 8.270 nan 0.000 0.480 368 E N 1.919 122.112 120.200 -0.011 0.000 2.051 368 E HA -0.083 4.267 4.350 -0.000 0.000 0.189 368 E C 0.023 176.640 176.600 0.028 0.000 0.979 368 E CA 1.294 57.705 56.400 0.017 0.000 0.803 368 E CB 0.404 30.127 29.700 0.038 0.000 0.761 368 E HN 0.541 nan 8.360 nan 0.000 0.451 369 R N -1.613 118.895 120.500 0.013 0.000 2.692 369 R HA 0.509 4.849 4.340 -0.000 0.000 0.269 369 R C -1.367 174.925 176.300 -0.014 0.000 1.030 369 R CA -0.639 55.489 56.100 0.047 0.000 0.882 369 R CB 1.165 31.547 30.300 0.137 0.000 1.250 369 R HN -0.034 nan 8.270 nan 0.000 0.465 370 V N -1.091 118.856 119.914 0.055 0.000 3.040 370 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 370 V C -0.581 175.647 176.094 0.224 0.000 1.115 370 V CA -1.028 61.312 62.300 0.068 0.000 0.998 370 V CB 2.086 33.936 31.823 0.045 0.000 1.042 370 V HN 0.795 nan 8.190 nan 0.000 0.433 371 I N 2.404 123.171 120.570 0.328 0.000 2.499 371 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 371 I C -0.468 175.836 176.117 0.312 0.000 1.048 371 I CA -0.405 61.101 61.300 0.343 0.000 1.062 371 I CB 2.481 40.755 38.000 0.456 0.000 1.238 371 I HN 0.928 nan 8.210 nan 0.000 0.426 372 T N 2.555 117.237 114.554 0.213 0.000 2.833 372 T HA 0.618 4.968 4.350 -0.000 0.000 0.297 372 T C -0.623 174.111 174.700 0.058 0.000 1.015 372 T CA -0.841 61.319 62.100 0.101 0.000 0.963 372 T CB 1.250 70.211 68.868 0.156 0.000 0.955 372 T HN 0.515 nan 8.240 nan 0.000 0.449 373 K N 2.854 123.266 120.400 0.019 0.000 2.480 373 K HA 0.707 5.027 4.320 -0.000 0.000 0.258 373 K C -1.283 175.288 176.600 -0.050 0.000 0.990 373 K CA -1.052 55.281 56.287 0.078 0.000 0.857 373 K CB 3.100 35.751 32.500 0.253 0.000 1.384 373 K HN 0.581 nan 8.250 nan 0.000 0.446 374 M N 0.608 120.212 119.600 0.007 0.000 2.433 374 M HA 0.550 5.030 4.480 -0.000 0.000 0.290 374 M C -1.319 174.956 176.300 -0.042 0.000 1.173 374 M CA -0.191 55.064 55.300 -0.076 0.000 0.905 374 M CB 2.444 35.059 32.600 0.025 0.000 1.692 374 M HN 0.883 nan 8.290 nan 0.000 0.462 375 G N 2.311 110.971 108.800 -0.234 0.000 2.322 375 G HA2 0.176 4.136 3.960 -0.000 0.000 0.295 375 G HA3 0.176 4.136 3.960 -0.000 0.000 0.295 375 G C -0.838 173.918 174.900 -0.240 0.000 1.369 375 G CA -0.672 44.348 45.100 -0.134 0.000 0.821 375 G HN 0.750 nan 8.290 nan 0.000 0.536 376 K N -0.305 120.106 120.400 0.019 0.000 2.097 376 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 376 K C 2.231 178.968 176.600 0.228 0.000 1.050 376 K CA 2.141 58.501 56.287 0.122 0.000 0.938 376 K CB -0.106 32.562 32.500 0.280 0.000 0.718 376 K HN 0.672 nan 8.250 nan 0.000 0.442 377 W N 0.804 122.250 121.300 0.243 0.000 2.325 377 W HA -0.164 4.496 4.660 -0.000 0.000 0.299 377 W C 1.571 178.222 176.519 0.219 0.000 1.215 377 W CA 1.058 58.550 57.345 0.245 0.000 1.244 377 W CB -0.813 28.696 29.460 0.082 0.000 1.140 377 W HN 0.006 nan 8.180 nan 0.000 0.523 378 A N 0.918 123.250 122.820 -0.814 0.000 2.014 378 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 378 A C 2.182 179.646 177.584 -0.202 0.000 1.163 378 A CA 1.605 53.183 52.037 -0.765 0.000 0.652 378 A CB -1.498 16.778 19.000 -1.207 0.000 0.808 378 A HN 0.608 nan 8.150 nan 0.000 0.449 379 H N -1.689 117.207 119.070 -0.290 0.000 2.357 379 H HA -0.167 4.389 4.556 -0.000 0.000 0.301 379 H C 1.679 176.885 175.328 -0.203 0.000 1.082 379 H CA 2.027 57.911 56.048 -0.274 0.000 1.342 379 H CB -0.164 29.339 29.762 -0.432 0.000 1.389 379 H HN 0.548 nan 8.280 nan 0.000 0.511 380 Y N -0.508 119.711 120.300 -0.135 0.000 2.314 380 Y HA -0.121 4.429 4.550 -0.000 0.000 0.293 380 Y C 2.592 178.483 175.900 -0.015 0.000 1.129 380 Y CA 0.979 58.999 58.100 -0.132 0.000 1.201 380 Y CB -0.755 37.723 38.460 0.031 0.000 0.999 380 Y HN 0.160 nan 8.280 nan 0.000 0.541 381 F N 0.976 120.997 119.950 0.119 0.000 2.134 381 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 381 F C 2.427 178.299 175.800 0.119 0.000 1.097 381 F CA 1.705 59.788 58.000 0.139 0.000 1.264 381 F CB -0.144 38.980 39.000 0.207 0.000 1.001 381 F HN -0.117 nan 8.300 nan 0.000 0.479 382 K N -0.560 119.991 120.400 0.252 0.000 2.057 382 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 382 K C 1.896 178.572 176.600 0.128 0.000 1.049 382 K CA 1.948 58.368 56.287 0.222 0.000 0.931 382 K CB -0.316 32.276 32.500 0.152 0.000 0.714 382 K HN 0.218 nan 8.250 nan 0.000 0.440 383 T N 0.688 115.214 114.554 -0.048 0.000 2.746 383 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 383 T C 1.863 176.537 174.700 -0.043 0.000 1.039 383 T CA 1.242 63.296 62.100 -0.077 0.000 1.142 383 T CB -0.278 68.491 68.868 -0.166 0.000 0.866 383 T HN 0.374 nan 8.240 nan 0.000 0.444 384 A N 1.204 123.990 122.820 -0.058 0.000 1.877 384 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 384 A C 2.020 179.563 177.584 -0.069 0.000 1.186 384 A CA 1.340 53.312 52.037 -0.108 0.000 0.620 384 A CB -1.007 17.864 19.000 -0.215 0.000 0.822 384 A HN 0.469 nan 8.150 nan 0.000 0.443 385 F N 0.889 120.733 119.950 -0.177 0.000 2.171 385 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 385 F C 2.162 178.008 175.800 0.077 0.000 1.090 385 F CA 2.000 60.009 58.000 0.015 0.000 1.293 385 F CB -0.253 38.815 39.000 0.113 0.000 1.013 385 F HN 0.472 nan 8.300 nan 0.000 0.486 386 E N 0.268 120.429 120.200 -0.064 0.000 2.058 386 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 386 E C 2.057 178.359 176.600 -0.497 0.000 0.997 386 E CA 1.463 57.586 56.400 -0.463 0.000 0.801 386 E CB -0.007 29.596 29.700 -0.161 0.000 0.746 386 E HN 0.206 nan 8.360 nan 0.000 0.450 387 K N 0.096 120.362 120.400 -0.224 0.000 2.057 387 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 387 K C 2.078 178.633 176.600 -0.075 0.000 1.049 387 K CA 1.234 57.442 56.287 -0.131 0.000 0.931 387 K CB -0.904 31.555 32.500 -0.069 0.000 0.714 387 K HN 0.330 nan 8.250 nan 0.000 0.440 388 Y N 0.647 120.812 120.300 -0.226 0.000 2.114 388 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 388 Y C 2.214 178.022 175.900 -0.153 0.000 1.143 388 Y CA 1.275 59.274 58.100 -0.167 0.000 1.135 388 Y CB -0.713 37.646 38.460 -0.168 0.000 0.980 388 Y HN -0.000 nan 8.280 nan 0.000 0.499 389 F N -0.436 119.092 119.950 -0.705 0.000 2.134 389 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 389 F C 1.937 177.452 175.800 -0.474 0.000 1.097 389 F CA 1.127 58.691 58.000 -0.726 0.000 1.264 389 F CB -0.434 38.108 39.000 -0.763 0.000 1.001 389 F HN 0.093 nan 8.300 nan 0.000 0.479 390 L N -0.900 120.168 121.223 -0.259 0.000 2.046 390 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 390 L C 2.049 178.835 176.870 -0.140 0.000 1.077 390 L CA 1.684 56.432 54.840 -0.152 0.000 0.747 390 L CB -1.798 40.178 42.059 -0.137 0.000 0.896 390 L HN 0.477 nan 8.230 nan 0.000 0.432 391 W N 0.867 122.003 121.300 -0.274 0.000 2.338 391 W HA -0.232 4.428 4.660 -0.000 0.000 0.304 391 W C 2.512 178.854 176.519 -0.295 0.000 1.212 391 W CA 1.803 59.016 57.345 -0.220 0.000 1.264 391 W CB -0.011 29.357 29.460 -0.154 0.000 1.142 391 W HN 0.022 nan 8.180 nan 0.000 0.512 392 K N -0.296 119.916 120.400 -0.313 0.000 2.063 392 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 392 K C 1.790 178.047 176.600 -0.571 0.000 1.048 392 K CA 1.923 57.873 56.287 -0.562 0.000 0.928 392 K CB -0.848 31.203 32.500 -0.748 0.000 0.713 392 K HN 0.115 nan 8.250 nan 0.000 0.442 393 V N 1.503 121.073 119.914 -0.574 0.000 2.287 393 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 393 V C 2.181 178.186 176.094 -0.149 0.000 1.053 393 V CA 1.747 63.801 62.300 -0.410 0.000 1.027 393 V CB -0.477 30.997 31.823 -0.582 0.000 0.646 393 V HN 0.300 nan 8.190 nan 0.000 0.447 394 R N 0.032 120.387 120.500 -0.241 0.000 2.235 394 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 394 R C 1.344 177.529 176.300 -0.191 0.000 1.059 394 R CA 1.257 57.262 56.100 -0.158 0.000 0.997 394 R CB -0.199 29.988 30.300 -0.190 0.000 0.884 394 R HN 0.564 nan 8.270 nan 0.000 0.462 395 N N -1.156 117.215 118.700 -0.548 0.000 2.205 395 N HA 0.110 4.850 4.740 -0.000 0.000 0.201 395 N C 0.340 175.349 175.510 -0.835 0.000 1.128 395 N CA 0.554 53.194 53.050 -0.683 0.000 0.867 395 N CB 1.718 39.391 38.487 -1.358 0.000 0.996 395 N HN 0.234 nan 8.380 nan 0.000 0.503 396 G N 0.766 108.839 108.800 -1.211 0.000 2.136 396 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 396 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 396 G C -0.274 173.870 174.900 -1.261 0.000 0.989 396 G CA -0.125 43.603 45.100 -2.286 0.000 0.682 396 G HN 0.401 nan 8.290 nan 0.000 0.522 397 N N -0.115 118.209 118.700 -0.626 0.000 2.571 397 N HA 0.425 5.165 4.740 -0.000 0.000 0.286 397 N C 0.987 176.360 175.510 -0.229 0.000 1.138 397 N CA -0.870 51.987 53.050 -0.321 0.000 0.859 397 N CB 0.736 39.072 38.487 -0.252 0.000 1.414 397 N HN -0.093 nan 8.380 nan 0.000 0.529 398 I N 0.755 121.229 120.570 -0.161 0.000 3.419 398 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 398 I C 0.794 176.808 176.117 -0.172 0.000 1.268 398 I CA 0.447 61.575 61.300 -0.286 0.000 1.414 398 I CB -0.726 37.086 38.000 -0.313 0.000 1.074 398 I HN 0.539 nan 8.210 nan 0.000 0.457 399 A N 3.152 125.903 122.820 -0.115 0.000 3.297 399 A HA 0.498 4.818 4.320 -0.000 0.000 0.304 399 A C -2.418 175.113 177.584 -0.088 0.000 0.963 399 A CA -0.971 51.018 52.037 -0.080 0.000 0.935 399 A CB -0.332 18.640 19.000 -0.047 0.000 1.093 399 A HN -0.053 nan 8.150 nan 0.000 0.480 400 P HA 0.064 nan 4.420 nan 0.000 0.268 400 P C 1.228 178.442 177.300 -0.144 0.000 1.205 400 P CA 0.451 63.510 63.100 -0.068 0.000 0.771 400 P CB 1.237 32.961 31.700 0.040 0.000 0.858 401 S N 3.133 118.831 115.700 -0.004 0.000 2.387 401 S HA -0.260 4.210 4.470 -0.000 0.000 0.230 401 S C 1.810 176.415 174.600 0.010 0.000 1.035 401 S CA 1.478 59.684 58.200 0.011 0.000 1.014 401 S CB -1.693 61.546 63.200 0.064 0.000 0.836 401 S HN 0.560 nan 8.310 nan 0.000 0.466 402 F N 2.253 122.236 119.950 0.056 0.000 2.216 402 F HA 0.063 4.590 4.527 -0.000 0.000 0.300 402 F C 2.285 178.125 175.800 0.067 0.000 1.085 402 F CA 1.238 59.268 58.000 0.050 0.000 1.326 402 F CB -0.785 38.239 39.000 0.039 0.000 1.027 402 F HN 0.311 nan 8.300 nan 0.000 0.497 403 E N 0.635 120.327 120.200 -0.847 0.000 2.051 403 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 403 E C 2.283 178.803 176.600 -0.133 0.000 0.991 403 E CA 1.374 57.465 56.400 -0.516 0.000 0.799 403 E CB -0.348 29.074 29.700 -0.464 0.000 0.748 403 E HN 0.715 nan 8.360 nan 0.000 0.449 404 E N 0.400 120.534 120.200 -0.109 0.000 2.077 404 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 404 E C 1.952 178.531 176.600 -0.035 0.000 0.989 404 E CA 1.309 57.679 56.400 -0.050 0.000 0.800 404 E CB 0.118 29.790 29.700 -0.047 0.000 0.746 404 E HN 0.160 nan 8.360 nan 0.000 0.452 405 K N -0.108 120.289 120.400 -0.005 0.000 2.057 405 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 405 K C 2.159 178.794 176.600 0.059 0.000 1.050 405 K CA 1.209 57.508 56.287 0.020 0.000 0.935 405 K CB -0.010 32.524 32.500 0.057 0.000 0.715 405 K HN 0.015 nan 8.250 nan 0.000 0.439 406 V N 1.443 121.433 119.914 0.126 0.000 2.295 406 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 406 V C 2.125 178.362 176.094 0.238 0.000 1.049 406 V CA 1.457 63.897 62.300 0.233 0.000 1.024 406 V CB -0.357 31.631 31.823 0.275 0.000 0.648 406 V HN 0.215 nan 8.190 nan 0.000 0.447 407 L N -0.125 121.172 121.223 0.123 0.000 2.083 407 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 407 L C 2.426 179.319 176.870 0.038 0.000 1.083 407 L CA 1.862 56.752 54.840 0.084 0.000 0.752 407 L CB -1.082 41.007 42.059 0.050 0.000 0.899 407 L HN 0.468 nan 8.230 nan 0.000 0.433 408 E N -0.001 120.187 120.200 -0.021 0.000 2.031 408 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 408 E C 2.229 178.798 176.600 -0.052 0.000 0.994 408 E CA 1.671 58.013 56.400 -0.096 0.000 0.800 408 E CB -0.093 29.501 29.700 -0.177 0.000 0.752 408 E HN 0.597 nan 8.360 nan 0.000 0.447 409 I N -2.276 118.264 120.570 -0.049 0.000 2.676 409 I HA -0.086 4.084 4.170 -0.000 0.000 0.259 409 I C 1.513 177.471 176.117 -0.267 0.000 1.194 409 I CA 0.929 62.135 61.300 -0.157 0.000 1.473 409 I CB -0.310 37.564 38.000 -0.211 0.000 1.096 409 I HN -0.012 nan 8.210 nan 0.000 0.443 410 F N 0.697 120.608 119.950 -0.065 0.000 2.437 410 F HA 0.205 4.732 4.527 -0.000 0.000 0.288 410 F C 1.771 177.488 175.800 -0.138 0.000 1.085 410 F CA 0.671 58.612 58.000 -0.097 0.000 1.430 410 F CB 0.216 39.157 39.000 -0.098 0.000 1.120 410 F HN -0.035 nan 8.300 nan 0.000 0.556 411 L N -0.537 120.697 121.223 0.020 0.000 2.966 411 L HA 0.213 4.553 4.340 -0.000 0.000 0.262 411 L C 0.429 177.310 176.870 0.017 0.000 1.165 411 L CA 0.343 55.098 54.840 -0.142 0.000 0.978 411 L CB -0.657 41.113 42.059 -0.483 0.000 1.337 411 L HN 0.083 nan 8.230 nan 0.000 0.563 412 K N -0.302 120.123 120.400 0.042 0.000 3.129 412 K HA -0.142 4.178 4.320 -0.000 0.000 0.273 412 K C 0.041 176.736 176.600 0.157 0.000 1.123 412 K CA 0.149 56.493 56.287 0.094 0.000 0.800 412 K CB -1.786 30.792 32.500 0.129 0.000 1.238 412 K HN 0.033 nan 8.250 nan 0.000 0.492 413 V N 1.998 121.972 119.914 0.100 0.000 2.498 413 V HA 0.126 4.246 4.120 -0.000 0.000 0.279 413 V C 0.585 176.672 176.094 -0.011 0.000 1.048 413 V CA -0.195 62.189 62.300 0.141 0.000 0.967 413 V CB 0.958 32.874 31.823 0.155 0.000 0.988 413 V HN 0.181 nan 8.190 nan 0.000 0.473 414 H N 7.036 126.158 119.070 0.087 0.000 2.539 414 H HA 0.273 4.829 4.556 -0.000 0.000 0.332 414 H C -1.691 173.670 175.328 0.055 0.000 1.031 414 H CA -1.598 54.485 56.048 0.058 0.000 1.206 414 H CB 2.404 32.196 29.762 0.050 0.000 1.446 414 H HN 0.452 nan 8.280 nan 0.000 0.496 415 P HA -0.039 nan 4.420 nan 0.000 0.220 415 P C 0.548 177.887 177.300 0.065 0.000 1.152 415 P CA 1.017 64.162 63.100 0.076 0.000 0.812 415 P CB 0.992 32.714 31.700 0.036 0.000 0.792 416 I N -3.925 116.681 120.570 0.060 0.000 2.865 416 I HA 0.585 4.755 4.170 -0.000 0.000 0.302 416 I C -1.271 174.925 176.117 0.132 0.000 1.140 416 I CA -1.352 59.988 61.300 0.066 0.000 1.021 416 I CB 2.977 40.947 38.000 -0.050 0.000 1.233 416 I HN -0.296 nan 8.210 nan 0.000 0.427 417 E N 3.345 123.667 120.200 0.204 0.000 2.317 417 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 417 E C -1.422 175.325 176.600 0.245 0.000 0.885 417 E CA -1.131 55.386 56.400 0.195 0.000 0.760 417 E CB 3.109 32.869 29.700 0.101 0.000 1.227 417 E HN 0.475 nan 8.360 nan 0.000 0.434 418 L N 1.796 123.093 121.223 0.124 0.000 2.559 418 L HA 0.005 4.345 4.340 -0.000 0.000 0.274 418 L C -0.695 176.122 176.870 -0.089 0.000 1.205 418 L CA 0.258 55.004 54.840 -0.156 0.000 0.907 418 L CB 0.188 42.167 42.059 -0.133 0.000 1.153 418 L HN 0.667 nan 8.230 nan 0.000 0.490 419 c N 6.276 124.798 118.600 -0.129 0.000 2.271 419 c HA 0.343 4.913 4.570 -0.000 0.000 0.323 419 c C 1.430 175.485 174.090 -0.057 0.000 1.245 419 c CA -0.802 55.500 56.329 -0.045 0.000 1.548 419 c CB -0.073 42.445 42.510 0.013 0.000 2.214 419 c HN 1.046 nan 8.230 nan 0.000 0.477 420 K N 2.215 122.592 120.400 -0.038 0.000 2.288 420 K HA 0.039 4.359 4.320 -0.000 0.000 0.201 420 K C -0.040 176.549 176.600 -0.019 0.000 1.048 420 K CA 1.178 57.445 56.287 -0.033 0.000 0.956 420 K CB 0.193 32.678 32.500 -0.024 0.000 0.746 420 K HN 0.583 nan 8.250 nan 0.000 0.461 421 D N -0.408 119.987 120.400 -0.009 0.000 2.365 421 D HA 0.157 4.797 4.640 -0.000 0.000 0.235 421 D C -0.159 176.144 176.300 0.006 0.000 1.368 421 D CA -0.821 53.177 54.000 -0.003 0.000 1.001 421 D CB 0.814 41.611 40.800 -0.004 0.000 1.364 421 D HN 0.096 nan 8.370 nan 0.000 0.577 422 c N 2.207 120.814 118.600 0.012 0.000 2.432 422 c HA 0.021 4.590 4.570 -0.000 0.000 0.282 422 c C 0.958 175.050 174.090 0.003 0.000 1.388 422 c CA 0.064 56.406 56.329 0.023 0.000 1.777 422 c CB -0.818 41.716 42.510 0.039 0.000 1.882 422 c HN 0.501 nan 8.230 nan 0.000 0.520 423 E N 0.941 121.138 120.200 -0.005 0.000 2.341 423 E HA 0.404 4.754 4.350 -0.000 0.000 0.256 423 E C 0.557 177.147 176.600 -0.017 0.000 1.125 423 E CA 0.379 56.769 56.400 -0.016 0.000 0.939 423 E CB -0.015 29.675 29.700 -0.015 0.000 0.991 423 E HN 0.670 nan 8.360 nan 0.000 0.458 424 G N 1.465 110.248 108.800 -0.028 0.000 2.337 424 G HA2 0.324 4.284 3.960 -0.000 0.000 0.298 424 G HA3 0.324 4.284 3.960 -0.000 0.000 0.298 424 G C -1.148 173.722 174.900 -0.050 0.000 1.335 424 G CA -0.532 44.550 45.100 -0.029 0.000 0.875 424 G HN 0.557 nan 8.290 nan 0.000 0.579 425 A N 0.997 123.789 122.820 -0.047 0.000 2.483 425 A HA 0.668 4.988 4.320 -0.000 0.000 0.238 425 A C -1.690 175.836 177.584 -0.096 0.000 1.070 425 A CA -0.525 51.471 52.037 -0.068 0.000 0.770 425 A CB -0.245 18.730 19.000 -0.040 0.000 1.008 425 A HN 0.571 nan 8.150 nan 0.000 0.497 426 P HA 0.212 nan 4.420 nan 0.000 0.268 426 P C 0.918 178.187 177.300 -0.051 0.000 1.204 426 P CA 1.437 64.375 63.100 -0.269 0.000 0.768 426 P CB 0.896 32.215 31.700 -0.634 0.000 0.842 427 G N 1.917 110.756 108.800 0.065 0.000 2.253 427 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.251 427 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.251 427 G C 0.360 175.294 174.900 0.057 0.000 0.998 427 G CA 0.365 45.524 45.100 0.099 0.000 0.621 427 G HN 0.884 nan 8.290 nan 0.000 0.524 428 S N 0.079 115.797 115.700 0.030 0.000 2.592 428 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 428 S C 0.217 174.835 174.600 0.030 0.000 1.326 428 S CA -0.285 57.928 58.200 0.021 0.000 1.024 428 S CB 1.743 64.946 63.200 0.005 0.000 0.921 428 S HN 0.456 nan 8.310 nan 0.000 0.527 429 R N 0.972 121.486 120.500 0.025 0.000 2.308 429 R HA 0.450 4.790 4.340 -0.000 0.000 0.305 429 R C -0.051 176.261 176.300 0.020 0.000 1.053 429 R CA -0.471 55.645 56.100 0.027 0.000 0.957 429 R CB -0.078 30.235 30.300 0.022 0.000 1.022 429 R HN 0.817 nan 8.270 nan 0.000 0.461 430 c N 0.000 118.614 118.600 0.024 0.000 2.653 430 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 430 c CA 0.000 56.338 56.329 0.015 0.000 1.963 430 c CB 0.000 42.520 42.510 0.016 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568