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 3otr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGA STGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKTIDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCXXXXXXKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPKRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 1.305 121.208 119.914 -0.018 0.000 2.837 2 V HA 1.001 5.121 4.120 0.000 0.000 0.310 2 V C 0.120 176.206 176.094 -0.013 0.000 1.059 2 V CA -0.667 61.627 62.300 -0.011 0.000 1.004 2 V CB 1.648 33.466 31.823 -0.009 0.000 1.045 2 V HN 0.576 nan 8.190 nan 0.000 0.465 3 V N 0.735 120.647 119.914 -0.003 0.000 3.074 3 V HA 0.633 4.753 4.120 0.000 0.000 0.314 3 V C -0.122 175.975 176.094 0.005 0.000 1.117 3 V CA -1.112 61.185 62.300 -0.004 0.000 1.014 3 V CB 1.858 33.680 31.823 -0.002 0.000 1.057 3 V HN 0.869 nan 8.190 nan 0.000 0.438 4 I N 2.724 123.296 120.570 0.002 0.000 2.436 4 I HA 0.287 4.457 4.170 0.000 0.000 0.289 4 I C 1.024 177.149 176.117 0.014 0.000 1.083 4 I CA -0.221 61.086 61.300 0.012 0.000 1.372 4 I CB 0.964 38.967 38.000 0.004 0.000 1.408 4 I HN 0.689 nan 8.210 nan 0.000 0.516 5 K N 3.175 123.588 120.400 0.023 0.000 2.334 5 K HA 0.176 4.496 4.320 0.000 0.000 0.195 5 K C -0.125 176.483 176.600 0.014 0.000 1.045 5 K CA 0.480 56.777 56.287 0.017 0.000 1.004 5 K CB 0.140 32.651 32.500 0.018 0.000 0.837 5 K HN 0.614 nan 8.250 nan 0.000 0.510 6 D N -0.803 119.608 120.400 0.018 0.000 2.720 6 D HA 0.318 4.958 4.640 0.000 0.000 0.239 6 D C -1.609 174.701 176.300 0.016 0.000 1.218 6 D CA -0.448 53.559 54.000 0.013 0.000 0.748 6 D CB 1.265 42.070 40.800 0.009 0.000 1.387 6 D HN -0.143 nan 8.370 nan 0.000 0.438 7 I N 1.901 122.476 120.570 0.009 0.000 2.512 7 I HA 0.533 4.703 4.170 0.000 0.000 0.287 7 I C -0.793 175.325 176.117 0.003 0.000 1.069 7 I CA -1.088 60.217 61.300 0.008 0.000 1.056 7 I CB 2.105 40.107 38.000 0.003 0.000 1.229 7 I HN 0.187 nan 8.210 nan 0.000 0.429 8 V N 5.357 125.272 119.914 0.002 0.000 3.007 8 V HA 0.951 5.071 4.120 0.000 0.000 0.311 8 V C -1.034 175.057 176.094 -0.005 0.000 1.120 8 V CA -0.185 62.113 62.300 -0.002 0.000 0.980 8 V CB 2.150 33.971 31.823 -0.003 0.000 1.033 8 V HN 0.864 nan 8.190 nan 0.000 0.429 9 A N 5.503 128.319 122.820 -0.007 0.000 2.479 9 A HA 1.073 5.393 4.320 0.000 0.000 0.296 9 A C -0.688 176.889 177.584 -0.011 0.000 1.121 9 A CA -0.700 51.331 52.037 -0.011 0.000 0.743 9 A CB 1.955 20.947 19.000 -0.014 0.000 1.323 9 A HN 1.177 nan 8.150 nan 0.000 0.415 10 R N 0.063 120.554 120.500 -0.015 0.000 2.766 10 R HA 0.665 5.005 4.340 0.000 0.000 0.270 10 R C -1.271 175.014 176.300 -0.025 0.000 1.035 10 R CA -0.773 55.318 56.100 -0.014 0.000 0.911 10 R CB 1.286 31.580 30.300 -0.010 0.000 1.243 10 R HN 0.618 nan 8.270 nan 0.000 0.460 11 E N 2.057 122.240 120.200 -0.028 0.000 2.113 11 E HA 0.377 4.727 4.350 0.000 0.000 0.273 11 E C -0.516 176.050 176.600 -0.058 0.000 0.924 11 E CA -0.802 55.564 56.400 -0.057 0.000 0.764 11 E CB 1.007 30.670 29.700 -0.062 0.000 1.104 11 E HN 0.494 nan 8.360 nan 0.000 0.406 12 I N 0.979 121.508 120.570 -0.069 0.000 3.133 12 I HA 0.522 4.692 4.170 0.000 0.000 0.311 12 I C -1.113 174.953 176.117 -0.085 0.000 1.072 12 I CA -1.293 59.976 61.300 -0.053 0.000 1.015 12 I CB 1.500 39.482 38.000 -0.029 0.000 1.233 12 I HN 0.355 nan 8.210 nan 0.000 0.473 13 L N 2.345 123.537 121.223 -0.051 0.000 2.309 13 L HA 0.392 4.732 4.340 0.000 0.000 0.282 13 L C -0.488 176.365 176.870 -0.029 0.000 1.036 13 L CA -0.819 53.989 54.840 -0.053 0.000 0.806 13 L CB 1.397 43.456 42.059 0.000 0.000 1.220 13 L HN 0.722 nan 8.230 nan 0.000 0.429 14 D N 0.323 120.703 120.400 -0.033 0.000 2.433 14 D HA 0.016 4.656 4.640 0.000 0.000 0.255 14 D C 1.108 177.408 176.300 0.001 0.000 1.226 14 D CA -0.335 53.656 54.000 -0.016 0.000 1.015 14 D CB 0.562 41.350 40.800 -0.020 0.000 1.091 14 D HN 0.499 nan 8.370 nan 0.000 0.527 15 S N -0.966 114.737 115.700 0.006 0.000 2.493 15 S HA -0.173 4.297 4.470 0.000 0.000 0.243 15 S C 1.353 175.963 174.600 0.016 0.000 0.991 15 S CA 0.530 58.738 58.200 0.013 0.000 0.957 15 S CB -0.434 62.775 63.200 0.015 0.000 0.756 15 S HN 0.519 nan 8.310 nan 0.000 0.521 16 R N 0.378 120.887 120.500 0.015 0.000 2.393 16 R HA 0.309 4.649 4.340 0.000 0.000 0.244 16 R C 1.359 177.681 176.300 0.037 0.000 0.920 16 R CA 0.365 56.479 56.100 0.023 0.000 1.076 16 R CB 0.199 30.511 30.300 0.020 0.000 1.119 16 R HN 0.548 nan 8.270 nan 0.000 0.524 17 G N 1.298 110.121 108.800 0.038 0.000 2.157 17 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 17 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 17 G C -0.309 174.638 174.900 0.079 0.000 0.979 17 G CA -0.112 45.027 45.100 0.065 0.000 0.650 17 G HN 0.402 nan 8.290 nan 0.000 0.529 18 N N 1.336 120.050 118.700 0.024 0.000 2.456 18 N HA 0.571 5.311 4.740 0.000 0.000 0.296 18 N C -2.740 172.685 175.510 -0.142 0.000 1.102 18 N CA -1.775 51.263 53.050 -0.020 0.000 0.924 18 N CB 1.755 40.242 38.487 -0.000 0.000 1.186 18 N HN 0.022 nan 8.380 nan 0.000 0.492 19 P HA 0.086 nan 4.420 nan 0.000 0.272 19 P C -0.630 176.562 177.300 -0.180 0.000 1.223 19 P CA -0.010 62.874 63.100 -0.360 0.000 0.784 19 P CB 0.972 32.325 31.700 -0.578 0.000 0.923 20 T N 1.319 115.789 114.554 -0.139 0.000 2.843 20 T HA 0.528 4.878 4.350 0.000 0.000 0.302 20 T C -1.121 173.534 174.700 -0.075 0.000 1.232 20 T CA -0.773 61.276 62.100 -0.085 0.000 1.009 20 T CB 0.596 69.429 68.868 -0.058 0.000 1.254 20 T HN 0.217 nan 8.240 nan 0.000 0.504 21 I N 1.976 122.513 120.570 -0.055 0.000 2.499 21 I HA 0.591 4.761 4.170 0.000 0.000 0.296 21 I C -0.223 175.871 176.117 -0.039 0.000 0.992 21 I CA -0.472 60.801 61.300 -0.046 0.000 1.297 21 I CB 1.107 39.084 38.000 -0.039 0.000 1.410 21 I HN 0.716 nan 8.210 nan 0.000 0.507 22 E N 5.657 125.837 120.200 -0.033 0.000 2.256 22 E HA 0.517 4.867 4.350 0.000 0.000 0.268 22 E C -1.906 174.681 176.600 -0.022 0.000 0.877 22 E CA -0.671 55.714 56.400 -0.026 0.000 0.757 22 E CB 2.241 31.929 29.700 -0.021 0.000 1.183 22 E HN 0.385 nan 8.360 nan 0.000 0.418 23 V N 3.371 123.273 119.914 -0.021 0.000 2.555 23 V HA 0.380 4.500 4.120 0.000 0.000 0.302 23 V C -0.980 175.114 176.094 -0.000 0.000 1.038 23 V CA -0.870 61.422 62.300 -0.014 0.000 0.887 23 V CB 2.017 33.827 31.823 -0.021 0.000 0.991 23 V HN 0.682 nan 8.190 nan 0.000 0.434 24 D N 2.787 123.191 120.400 0.006 0.000 2.440 24 D HA 0.491 5.131 4.640 0.000 0.000 0.239 24 D C -0.697 175.624 176.300 0.035 0.000 1.084 24 D CA -0.085 53.925 54.000 0.018 0.000 0.843 24 D CB 2.112 42.911 40.800 -0.002 0.000 1.097 24 D HN 0.222 nan 8.370 nan 0.000 0.531 25 V N 2.156 122.118 119.914 0.079 0.000 2.370 25 V HA 0.396 4.516 4.120 0.000 0.000 0.283 25 V C 0.196 176.385 176.094 0.158 0.000 1.023 25 V CA -0.423 61.934 62.300 0.095 0.000 0.857 25 V CB 1.645 33.519 31.823 0.084 0.000 0.985 25 V HN 0.431 nan 8.190 nan 0.000 0.443 26 S N 3.389 119.150 115.700 0.101 0.000 2.475 26 S HA 0.820 5.290 4.470 0.000 0.000 0.298 26 S C 0.131 174.799 174.600 0.113 0.000 1.119 26 S CA -0.615 57.645 58.200 0.100 0.000 1.085 26 S CB 1.812 65.032 63.200 0.033 0.000 1.028 26 S HN 0.989 nan 8.310 nan 0.000 0.489 27 T N -1.240 113.406 114.554 0.154 0.000 2.841 27 T HA 0.396 4.746 4.350 0.000 0.000 0.296 27 T C 0.705 175.463 174.700 0.097 0.000 1.166 27 T CA -0.926 61.246 62.100 0.120 0.000 1.007 27 T CB 1.139 70.092 68.868 0.142 0.000 1.253 27 T HN 0.469 nan 8.240 nan 0.000 0.511 28 E N 0.417 120.655 120.200 0.063 0.000 2.401 28 E HA -0.026 4.324 4.350 0.000 0.000 0.199 28 E C 1.649 178.284 176.600 0.059 0.000 1.023 28 E CA 1.319 57.745 56.400 0.043 0.000 0.859 28 E CB -0.910 28.806 29.700 0.026 0.000 0.780 28 E HN 0.888 nan 8.360 nan 0.000 0.523 29 G N 0.587 109.458 108.800 0.117 0.000 2.985 29 G HA2 0.355 4.315 3.960 0.000 0.000 0.209 29 G HA3 0.355 4.315 3.960 0.000 0.000 0.209 29 G C 0.648 175.635 174.900 0.146 0.000 1.165 29 G CA 0.263 45.460 45.100 0.162 0.000 0.776 29 G HN 0.658 nan 8.290 nan 0.000 0.541 30 G N -1.636 107.190 108.800 0.044 0.000 2.343 30 G HA2 0.155 4.115 3.960 0.000 0.000 0.465 30 G HA3 0.155 4.115 3.960 0.000 0.000 0.465 30 G C -1.161 173.490 174.900 -0.415 0.000 1.282 30 G CA -0.433 44.520 45.100 -0.245 0.000 0.996 30 G HN 0.607 nan 8.290 nan 0.000 0.521 31 V N 0.352 119.932 119.914 -0.556 0.000 2.439 31 V HA 0.718 4.838 4.120 0.000 0.000 0.282 31 V C -0.431 175.228 176.094 -0.726 0.000 1.039 31 V CA -0.204 61.854 62.300 -0.404 0.000 0.913 31 V CB 0.978 32.677 31.823 -0.208 0.000 0.983 31 V HN 0.582 nan 8.190 nan 0.000 0.460 32 F N 3.829 123.766 119.950 -0.021 0.000 2.493 32 F HA 0.658 5.185 4.527 -0.000 0.000 0.329 32 F C 0.193 175.980 175.800 -0.022 0.000 1.126 32 F CA -0.586 57.401 58.000 -0.021 0.000 0.937 32 F CB 1.666 40.649 39.000 -0.029 0.000 1.146 32 F HN 0.345 nan 8.300 nan 0.000 0.442 33 R N 2.182 122.750 120.500 0.113 0.000 2.664 33 R HA 0.930 5.270 4.340 0.000 0.000 0.286 33 R C -1.567 174.759 176.300 0.044 0.000 0.967 33 R CA -0.723 55.410 56.100 0.054 0.000 0.933 33 R CB 1.687 31.997 30.300 0.017 0.000 1.146 33 R HN 0.812 nan 8.270 nan 0.000 0.468 34 A N 2.240 125.063 122.820 0.005 0.000 2.427 34 A HA 0.724 5.044 4.320 0.000 0.000 0.298 34 A C -1.564 175.999 177.584 -0.036 0.000 1.036 34 A CA -0.593 51.425 52.037 -0.033 0.000 0.701 34 A CB 1.831 20.773 19.000 -0.097 0.000 1.250 34 A HN 0.802 nan 8.150 nan 0.000 0.412 35 A N 1.684 124.487 122.820 -0.028 0.000 2.318 35 A HA 0.700 5.020 4.320 0.000 0.000 0.324 35 A C -0.533 177.032 177.584 -0.032 0.000 1.170 35 A CA -0.459 51.564 52.037 -0.023 0.000 0.810 35 A CB 0.936 19.933 19.000 -0.005 0.000 1.198 35 A HN 1.223 nan 8.150 nan 0.000 0.484 36 V N 4.680 124.572 119.914 -0.036 0.000 2.481 36 V HA 0.413 4.533 4.120 0.000 0.000 0.286 36 V C -2.057 174.025 176.094 -0.020 0.000 1.042 36 V CA -1.474 60.805 62.300 -0.034 0.000 0.928 36 V CB 1.480 33.278 31.823 -0.041 0.000 0.986 36 V HN 0.840 nan 8.190 nan 0.000 0.462 37 P HA 0.237 nan 4.420 nan 0.000 0.280 37 P C -0.269 177.022 177.300 -0.014 0.000 1.244 37 P CA -0.242 62.854 63.100 -0.006 0.000 0.784 37 P CB 0.926 32.630 31.700 0.007 0.000 0.913 38 S N 1.494 117.184 115.700 -0.018 0.000 2.568 38 S HA 0.321 4.791 4.470 0.000 0.000 0.282 38 S C 1.512 176.104 174.600 -0.013 0.000 1.338 38 S CA 0.526 58.715 58.200 -0.018 0.000 1.045 38 S CB 0.389 63.577 63.200 -0.018 0.000 0.873 38 S HN 0.744 nan 8.310 nan 0.000 0.516 39 G N 0.242 109.038 108.800 -0.006 0.000 2.687 39 G HA2 0.460 4.420 3.960 0.000 0.000 0.201 39 G HA3 0.460 4.420 3.960 0.000 0.000 0.201 39 G C 0.226 175.132 174.900 0.009 0.000 1.211 39 G CA 0.416 45.516 45.100 0.001 0.000 0.637 39 G HN 1.599 nan 8.290 nan 0.000 0.900 40 A N -0.380 122.446 122.820 0.011 0.000 2.514 40 A HA 0.122 4.442 4.320 0.000 0.000 0.290 40 A C 0.255 177.853 177.584 0.024 0.000 1.435 40 A CA 1.042 53.089 52.037 0.017 0.000 0.728 40 A CB -1.955 17.057 19.000 0.019 0.000 1.128 40 A HN 1.552 nan 8.150 nan 0.000 0.394 41 S N -0.618 115.098 115.700 0.027 0.000 2.607 41 S HA 0.818 5.288 4.470 0.000 0.000 0.303 41 S C 1.359 175.982 174.600 0.039 0.000 1.086 41 S CA 0.635 58.858 58.200 0.038 0.000 0.995 41 S CB 1.524 64.751 63.200 0.045 0.000 1.084 41 S HN 1.641 nan 8.310 nan 0.000 0.507 42 T N -0.537 114.046 114.554 0.049 0.000 2.990 42 T HA 0.397 4.747 4.350 0.000 0.000 0.249 42 T C 1.354 176.087 174.700 0.055 0.000 1.039 42 T CA 0.762 62.891 62.100 0.048 0.000 1.036 42 T CB 0.012 68.908 68.868 0.047 0.000 0.994 42 T HN 1.700 nan 8.240 nan 0.000 0.489 43 G N 1.190 110.032 108.800 0.069 0.000 2.159 43 G HA2 -0.231 3.729 3.960 0.000 0.000 0.227 43 G HA3 -0.231 3.729 3.960 0.000 0.000 0.227 43 G C 0.553 175.509 174.900 0.092 0.000 0.986 43 G CA 0.252 45.396 45.100 0.073 0.000 0.651 43 G HN 0.575 nan 8.290 nan 0.000 0.523 44 I N -1.333 119.308 120.570 0.117 0.000 2.339 44 I HA 0.194 4.364 4.170 0.000 0.000 0.245 44 I C 2.013 178.270 176.117 0.234 0.000 1.096 44 I CA 1.671 63.060 61.300 0.149 0.000 1.408 44 I CB 0.136 38.220 38.000 0.140 0.000 1.092 44 I HN 0.307 nan 8.210 nan 0.000 0.423 45 Y N 1.167 121.523 120.300 0.094 0.000 2.559 45 Y HA 0.175 4.725 4.550 -0.000 0.000 0.279 45 Y C 1.028 176.967 175.900 0.065 0.000 1.117 45 Y CA 0.002 58.162 58.100 0.100 0.000 1.263 45 Y CB 0.392 38.877 38.460 0.041 0.000 1.230 45 Y HN 0.241 nan 8.280 nan 0.000 0.528 46 E N 0.481 120.776 120.200 0.158 0.000 2.396 46 E HA 0.660 5.010 4.350 0.000 0.000 0.251 46 E C -0.878 175.761 176.600 0.065 0.000 0.949 46 E CA -1.185 55.256 56.400 0.068 0.000 0.834 46 E CB 1.238 31.006 29.700 0.112 0.000 1.309 46 E HN 0.074 nan 8.360 nan 0.000 0.405 47 A N 1.186 124.035 122.820 0.048 0.000 2.488 47 A HA 0.220 4.540 4.320 0.000 0.000 0.249 47 A C 0.036 177.648 177.584 0.047 0.000 1.083 47 A CA -0.402 51.663 52.037 0.048 0.000 0.768 47 A CB -0.196 18.826 19.000 0.038 0.000 1.017 47 A HN 0.597 nan 8.150 nan 0.000 0.496 48 L N 1.960 123.211 121.223 0.047 0.000 2.456 48 L HA 0.251 4.591 4.340 0.000 0.000 0.272 48 L C 0.479 177.366 176.870 0.028 0.000 1.189 48 L CA -0.020 54.844 54.840 0.040 0.000 0.846 48 L CB 0.539 42.623 42.059 0.040 0.000 1.111 48 L HN 0.824 nan 8.230 nan 0.000 0.475 49 E N 4.306 124.520 120.200 0.023 0.000 2.158 49 E HA 0.235 4.585 4.350 0.000 0.000 0.271 49 E C -1.349 175.258 176.600 0.011 0.000 0.911 49 E CA -1.030 55.378 56.400 0.013 0.000 0.767 49 E CB 1.763 31.469 29.700 0.010 0.000 1.120 49 E HN 0.542 nan 8.360 nan 0.000 0.405 50 L N 5.655 126.881 121.223 0.006 0.000 2.325 50 L HA 0.283 4.623 4.340 0.000 0.000 0.284 50 L C -0.730 176.141 176.870 0.002 0.000 1.089 50 L CA 0.129 54.972 54.840 0.006 0.000 0.836 50 L CB 0.075 42.137 42.059 0.004 0.000 1.184 50 L HN 0.466 nan 8.230 nan 0.000 0.444 51 R N 3.052 123.556 120.500 0.007 0.000 2.732 51 R HA 0.309 4.649 4.340 0.000 0.000 0.278 51 R C 0.196 176.505 176.300 0.014 0.000 0.976 51 R CA -0.712 55.393 56.100 0.008 0.000 0.963 51 R CB 1.329 31.636 30.300 0.012 0.000 1.150 51 R HN 0.528 nan 8.270 nan 0.000 0.478 52 D N 1.485 121.896 120.400 0.018 0.000 2.234 52 D HA -0.030 4.610 4.640 0.000 0.000 0.205 52 D C 0.012 176.329 176.300 0.029 0.000 0.962 52 D CA 0.588 54.603 54.000 0.025 0.000 0.855 52 D CB 0.173 40.993 40.800 0.033 0.000 0.951 52 D HN 0.454 nan 8.370 nan 0.000 0.500 53 K N 0.518 120.937 120.400 0.032 0.000 3.069 53 K HA -0.192 4.128 4.320 0.000 0.000 0.267 53 K C -0.506 176.114 176.600 0.034 0.000 1.082 53 K CA 0.594 56.900 56.287 0.032 0.000 0.782 53 K CB -1.278 31.238 32.500 0.026 0.000 1.230 53 K HN 0.150 nan 8.250 nan 0.000 0.488 54 D N 0.217 120.642 120.400 0.041 0.000 2.396 54 D HA 0.180 4.820 4.640 0.000 0.000 0.225 54 D C -1.588 174.737 176.300 0.042 0.000 1.121 54 D CA -2.617 51.407 54.000 0.039 0.000 0.853 54 D CB 1.344 42.170 40.800 0.043 0.000 1.043 54 D HN -0.138 nan 8.370 nan 0.000 0.500 55 P HA -0.130 nan 4.420 nan 0.000 0.219 55 P C 0.767 178.080 177.300 0.022 0.000 1.146 55 P CA 1.182 64.299 63.100 0.029 0.000 0.808 55 P CB 0.270 31.983 31.700 0.021 0.000 0.779 56 K N -1.031 119.380 120.400 0.017 0.000 2.365 56 K HA -0.004 4.316 4.320 0.000 0.000 0.199 56 K C 0.725 177.322 176.600 -0.006 0.000 1.045 56 K CA 0.657 56.946 56.287 0.003 0.000 0.962 56 K CB 0.011 32.513 32.500 0.004 0.000 0.759 56 K HN 0.192 nan 8.250 nan 0.000 0.469 57 R N 0.178 120.692 120.500 0.024 0.000 2.480 57 R HA 0.166 4.506 4.340 0.000 0.000 0.306 57 R C -0.902 175.476 176.300 0.130 0.000 0.958 57 R CA -0.788 55.332 56.100 0.033 0.000 0.861 57 R CB 0.957 31.323 30.300 0.111 0.000 1.171 57 R HN 0.045 nan 8.270 nan 0.000 0.445 58 Y N 3.152 123.458 120.300 0.010 0.000 3.152 58 Y HA -0.293 4.257 4.550 -0.000 0.000 0.212 58 Y C 0.343 176.250 175.900 0.012 0.000 1.198 58 Y CA 0.643 58.749 58.100 0.011 0.000 1.220 58 Y CB -1.519 36.947 38.460 0.011 0.000 1.326 58 Y HN 0.733 nan 8.280 nan 0.000 0.562 59 L N -1.295 119.989 121.223 0.101 0.000 3.742 59 L HA -0.357 3.983 4.340 0.000 0.000 0.431 59 L C 1.468 178.385 176.870 0.078 0.000 1.220 59 L CA 1.015 55.899 54.840 0.073 0.000 0.863 59 L CB -1.672 40.428 42.059 0.068 0.000 1.751 59 L HN 0.928 nan 8.230 nan 0.000 0.922 60 G N -0.707 108.142 108.800 0.083 0.000 2.168 60 G HA2 -0.342 3.618 3.960 0.000 0.000 0.263 60 G HA3 -0.342 3.618 3.960 0.000 0.000 0.263 60 G C 0.669 175.609 174.900 0.067 0.000 0.977 60 G CA 0.708 45.849 45.100 0.068 0.000 0.659 60 G HN 0.557 nan 8.290 nan 0.000 0.533 61 K N 0.719 121.173 120.400 0.090 0.000 2.493 61 K HA 0.375 4.695 4.320 0.000 0.000 0.207 61 K C 1.531 178.134 176.600 0.004 0.000 1.033 61 K CA 0.100 56.415 56.287 0.047 0.000 1.161 61 K CB 0.663 33.189 32.500 0.043 0.000 0.873 61 K HN 0.381 nan 8.250 nan 0.000 0.491 62 G N 0.656 109.481 108.800 0.041 0.000 2.636 62 G HA2 0.203 4.163 3.960 0.000 0.000 0.246 62 G HA3 0.203 4.163 3.960 0.000 0.000 0.246 62 G C 0.515 175.397 174.900 -0.030 0.000 1.216 62 G CA -0.390 44.708 45.100 -0.003 0.000 0.854 62 G HN 0.131 nan 8.290 nan 0.000 0.572 63 V N -0.623 119.260 119.914 -0.051 0.000 2.925 63 V HA 0.331 4.451 4.120 0.000 0.000 0.361 63 V C 1.412 177.493 176.094 -0.022 0.000 1.361 63 V CA -0.190 62.087 62.300 -0.038 0.000 1.184 63 V CB -0.483 31.306 31.823 -0.058 0.000 1.245 63 V HN 0.591 nan 8.190 nan 0.000 0.575 64 L N -0.125 121.096 121.223 -0.004 0.000 2.093 64 L HA -0.000 4.340 4.340 0.000 0.000 0.208 64 L C 2.491 179.364 176.870 0.004 0.000 1.085 64 L CA 1.593 56.436 54.840 0.006 0.000 0.755 64 L CB -0.526 41.546 42.059 0.022 0.000 0.904 64 L HN 0.412 nan 8.230 nan 0.000 0.435 65 N N 0.577 119.280 118.700 0.006 0.000 2.166 65 N HA -0.147 4.593 4.740 0.000 0.000 0.186 65 N C 1.893 177.403 175.510 0.000 0.000 1.019 65 N CA 1.534 54.587 53.050 0.005 0.000 0.856 65 N CB -0.328 38.163 38.487 0.008 0.000 0.993 65 N HN 0.306 nan 8.380 nan 0.000 0.426 66 A N 0.674 123.492 122.820 -0.004 0.000 1.898 66 A HA -0.060 4.260 4.320 0.000 0.000 0.216 66 A C 2.483 180.061 177.584 -0.010 0.000 1.181 66 A CA 1.239 53.271 52.037 -0.009 0.000 0.620 66 A CB -0.796 18.196 19.000 -0.014 0.000 0.819 66 A HN 0.094 nan 8.150 nan 0.000 0.442 67 V N 0.090 119.997 119.914 -0.011 0.000 2.332 67 V HA -0.256 3.864 4.120 0.000 0.000 0.248 67 V C 2.607 178.697 176.094 -0.005 0.000 1.055 67 V CA 2.471 64.765 62.300 -0.010 0.000 1.038 67 V CB -0.718 31.099 31.823 -0.009 0.000 0.651 67 V HN 0.709 nan 8.190 nan 0.000 0.450 68 E N 0.305 120.504 120.200 -0.002 0.000 2.110 68 E HA -0.170 4.180 4.350 0.000 0.000 0.193 68 E C 1.978 178.577 176.600 -0.001 0.000 0.988 68 E CA 1.366 57.766 56.400 0.000 0.000 0.804 68 E CB -0.326 29.376 29.700 0.003 0.000 0.745 68 E HN 0.594 nan 8.360 nan 0.000 0.458 69 I N -0.407 120.161 120.570 -0.002 0.000 2.226 69 I HA -0.268 3.902 4.170 0.000 0.000 0.245 69 I C 2.098 178.212 176.117 -0.006 0.000 1.100 69 I CA 0.830 62.128 61.300 -0.003 0.000 1.374 69 I CB -0.217 37.781 38.000 -0.003 0.000 1.057 69 I HN 0.050 nan 8.210 nan 0.000 0.413 70 V N 0.759 120.668 119.914 -0.008 0.000 2.392 70 V HA -0.308 3.812 4.120 0.000 0.000 0.249 70 V C 2.579 178.669 176.094 -0.007 0.000 1.059 70 V CA 1.989 64.283 62.300 -0.009 0.000 1.051 70 V CB -0.834 30.983 31.823 -0.011 0.000 0.658 70 V HN 0.431 nan 8.190 nan 0.000 0.455 71 R N -0.448 120.049 120.500 -0.005 0.000 2.062 71 R HA -0.094 4.246 4.340 0.000 0.000 0.226 71 R C 2.314 178.613 176.300 -0.003 0.000 1.125 71 R CA 1.361 57.459 56.100 -0.003 0.000 0.966 71 R CB -0.073 30.226 30.300 -0.002 0.000 0.861 71 R HN 0.542 nan 8.270 nan 0.000 0.433 72 Q N -0.927 118.872 119.800 -0.002 0.000 2.354 72 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 72 Q C 1.167 177.165 176.000 -0.003 0.000 0.933 72 Q CA 0.669 56.471 55.803 -0.002 0.000 0.901 72 Q CB 0.652 29.390 28.738 -0.000 0.000 1.007 72 Q HN 0.295 nan 8.270 nan 0.000 0.495 73 E N -0.122 120.075 120.200 -0.004 0.000 2.279 73 E HA 0.089 4.439 4.350 0.000 0.000 0.199 73 E C 1.956 178.551 176.600 -0.008 0.000 0.893 73 E CA 0.330 56.727 56.400 -0.005 0.000 0.978 73 E CB 0.210 29.907 29.700 -0.005 0.000 0.964 73 E HN 0.221 nan 8.360 nan 0.000 0.486 74 I N 1.780 122.344 120.570 -0.010 0.000 2.206 74 I HA -0.159 4.011 4.170 0.000 0.000 0.239 74 I C 2.690 178.800 176.117 -0.010 0.000 1.078 74 I CA 0.819 62.112 61.300 -0.013 0.000 1.367 74 I CB -0.293 37.698 38.000 -0.015 0.000 1.078 74 I HN 0.039 nan 8.210 nan 0.000 0.413 75 K N 1.561 121.957 120.400 -0.008 0.000 2.030 75 K HA -0.242 4.078 4.320 0.000 0.000 0.222 75 K C -0.548 176.048 176.600 -0.005 0.000 1.056 75 K CA 2.636 58.920 56.287 -0.005 0.000 0.957 75 K CB -1.279 31.219 32.500 -0.003 0.000 0.727 75 K HN 0.147 nan 8.250 nan 0.000 0.452 76 P HA -0.133 nan 4.420 nan 0.000 0.216 76 P C 0.901 178.197 177.300 -0.007 0.000 1.150 76 P CA 2.028 65.126 63.100 -0.005 0.000 0.837 76 P CB -0.113 31.585 31.700 -0.004 0.000 0.786 77 A N -1.078 121.737 122.820 -0.009 0.000 2.014 77 A HA -0.042 4.278 4.320 0.000 0.000 0.218 77 A C 2.027 179.603 177.584 -0.012 0.000 1.163 77 A CA 1.100 53.131 52.037 -0.011 0.000 0.652 77 A CB -1.257 17.735 19.000 -0.014 0.000 0.808 77 A HN 0.154 nan 8.150 nan 0.000 0.449 78 L N -0.529 120.687 121.223 -0.011 0.000 2.554 78 L HA 0.240 4.580 4.340 0.000 0.000 0.225 78 L C 0.099 176.965 176.870 -0.008 0.000 1.104 78 L CA -0.338 54.495 54.840 -0.012 0.000 0.866 78 L CB -0.216 41.835 42.059 -0.013 0.000 1.047 78 L HN 0.216 nan 8.230 nan 0.000 0.468 79 L N 0.803 122.022 121.223 -0.005 0.000 2.525 79 L HA 0.076 4.416 4.340 0.000 0.000 0.278 79 L C 1.465 178.333 176.870 -0.003 0.000 1.218 79 L CA 0.952 55.790 54.840 -0.002 0.000 0.878 79 L CB 0.180 42.238 42.059 -0.001 0.000 1.127 79 L HN 0.391 nan 8.230 nan 0.000 0.492 80 G N 1.489 110.288 108.800 -0.002 0.000 2.234 80 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 80 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 80 G C 0.450 175.346 174.900 -0.006 0.000 0.987 80 G CA -0.210 44.889 45.100 -0.003 0.000 0.625 80 G HN 0.479 nan 8.290 nan 0.000 0.532 81 K N 0.977 121.372 120.400 -0.008 0.000 2.168 81 K HA 0.363 4.683 4.320 0.000 0.000 0.258 81 K C -0.277 176.315 176.600 -0.014 0.000 1.010 81 K CA -0.499 55.781 56.287 -0.011 0.000 0.929 81 K CB 0.693 33.185 32.500 -0.013 0.000 0.998 81 K HN 0.250 nan 8.250 nan 0.000 0.479 82 D N 2.355 122.746 120.400 -0.015 0.000 2.316 82 D HA 0.112 4.752 4.640 0.000 0.000 0.245 82 D C -1.535 174.750 176.300 -0.025 0.000 1.171 82 D CA -2.197 51.792 54.000 -0.020 0.000 0.856 82 D CB 1.055 41.847 40.800 -0.014 0.000 1.090 82 D HN 0.074 nan 8.370 nan 0.000 0.476 83 P HA -0.115 nan 4.420 nan 0.000 0.219 83 P C 1.213 178.493 177.300 -0.033 0.000 1.146 83 P CA 0.549 63.614 63.100 -0.059 0.000 0.808 83 P CB 0.062 31.690 31.700 -0.121 0.000 0.779 84 C N -0.374 118.913 119.300 -0.022 0.000 2.430 84 C HA -0.026 4.434 4.460 0.000 0.000 0.288 84 C C 1.356 176.393 174.990 0.078 0.000 1.448 84 C CA 0.285 59.338 59.018 0.058 0.000 1.784 84 C CB -1.989 25.777 27.740 0.043 0.000 1.776 84 C HN 0.236 nan 8.230 nan 0.000 0.547 85 D N 0.315 120.733 120.400 0.030 0.000 2.631 85 D HA 0.115 4.755 4.640 0.000 0.000 0.227 85 D C 1.312 177.620 176.300 0.014 0.000 1.146 85 D CA 0.151 54.161 54.000 0.017 0.000 1.009 85 D CB 0.145 40.946 40.800 0.001 0.000 1.057 85 D HN 0.279 nan 8.370 nan 0.000 0.509 86 Q N 2.148 121.966 119.800 0.031 0.000 2.061 86 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 86 Q C 1.743 177.739 176.000 -0.006 0.000 0.984 86 Q CA 1.470 57.286 55.803 0.022 0.000 0.846 86 Q CB 0.112 28.870 28.738 0.035 0.000 0.902 86 Q HN 0.123 nan 8.270 nan 0.000 0.421 87 K N -0.430 119.962 120.400 -0.013 0.000 2.009 87 K HA -0.108 4.212 4.320 0.000 0.000 0.210 87 K C 1.967 178.549 176.600 -0.029 0.000 1.049 87 K CA 1.780 58.053 56.287 -0.024 0.000 0.929 87 K CB -1.033 31.452 32.500 -0.025 0.000 0.714 87 K HN 0.385 nan 8.250 nan 0.000 0.440 88 G N 1.292 110.077 108.800 -0.024 0.000 2.418 88 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 88 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 88 G C 1.844 176.724 174.900 -0.034 0.000 1.158 88 G CA 0.934 46.017 45.100 -0.028 0.000 0.771 88 G HN 0.333 nan 8.290 nan 0.000 0.545 89 I N 0.816 121.369 120.570 -0.028 0.000 2.202 89 I HA -0.098 4.072 4.170 0.000 0.000 0.242 89 I C 2.255 178.346 176.117 -0.044 0.000 1.091 89 I CA 1.103 62.384 61.300 -0.032 0.000 1.368 89 I CB -0.232 37.753 38.000 -0.025 0.000 1.058 89 I HN 0.028 nan 8.210 nan 0.000 0.410 90 D N 0.597 120.971 120.400 -0.044 0.000 2.149 90 D HA -0.168 4.472 4.640 0.000 0.000 0.198 90 D C 2.183 178.431 176.300 -0.085 0.000 0.990 90 D CA 1.315 55.282 54.000 -0.056 0.000 0.839 90 D CB -0.099 40.674 40.800 -0.044 0.000 0.948 90 D HN 0.221 nan 8.370 nan 0.000 0.460 91 M N -0.242 119.305 119.600 -0.089 0.000 2.288 91 M HA 0.016 4.496 4.480 0.000 0.000 0.266 91 M C 2.129 178.351 176.300 -0.131 0.000 1.072 91 M CA 0.375 55.597 55.300 -0.131 0.000 1.132 91 M CB -0.845 31.691 32.600 -0.107 0.000 1.386 91 M HN 0.046 nan 8.290 nan 0.000 0.432 92 L N 0.768 121.939 121.223 -0.086 0.000 2.042 92 L HA -0.153 4.187 4.340 0.000 0.000 0.210 92 L C 2.250 179.074 176.870 -0.077 0.000 1.076 92 L CA 1.844 56.642 54.840 -0.070 0.000 0.749 92 L CB -0.465 41.566 42.059 -0.048 0.000 0.893 92 L HN 0.220 nan 8.230 nan 0.000 0.432 93 M N -2.271 117.282 119.600 -0.077 0.000 2.098 93 M HA -0.158 4.322 4.480 0.000 0.000 0.262 93 M C 2.080 178.323 176.300 -0.096 0.000 1.072 93 M CA 1.542 56.800 55.300 -0.070 0.000 1.133 93 M CB -0.376 32.190 32.600 -0.057 0.000 1.344 93 M HN 0.114 nan 8.290 nan 0.000 0.414 94 V N 0.379 120.204 119.914 -0.147 0.000 2.323 94 V HA -0.201 3.919 4.120 0.000 0.000 0.244 94 V C 1.982 177.843 176.094 -0.388 0.000 1.041 94 V CA 1.826 63.989 62.300 -0.228 0.000 1.025 94 V CB -0.665 30.995 31.823 -0.272 0.000 0.656 94 V HN 0.465 nan 8.190 nan 0.000 0.451 95 E N -0.754 119.185 120.200 -0.434 0.000 2.075 95 E HA -0.112 4.238 4.350 0.000 0.000 0.190 95 E C 2.249 178.773 176.600 -0.125 0.000 0.969 95 E CA 0.661 56.805 56.400 -0.427 0.000 0.815 95 E CB -0.003 29.464 29.700 -0.389 0.000 0.776 95 E HN 0.462 nan 8.360 nan 0.000 0.457 96 Q N 0.881 120.625 119.800 -0.095 0.000 2.019 96 Q HA 0.068 4.408 4.340 0.000 0.000 0.195 96 Q C 2.302 178.287 176.000 -0.026 0.000 0.981 96 Q CA 0.811 56.590 55.803 -0.040 0.000 0.832 96 Q CB -0.428 28.288 28.738 -0.036 0.000 0.902 96 Q HN 0.131 nan 8.270 nan 0.000 0.461 97 L N 0.878 122.081 121.223 -0.033 0.000 2.051 97 L HA -0.261 4.079 4.340 0.000 0.000 0.214 97 L C 2.033 178.897 176.870 -0.010 0.000 1.076 97 L CA 1.704 56.532 54.840 -0.021 0.000 0.758 97 L CB -0.482 41.562 42.059 -0.025 0.000 0.890 97 L HN 0.393 nan 8.230 nan 0.000 0.433 98 D N -1.115 119.277 120.400 -0.014 0.000 2.628 98 D HA -0.003 4.637 4.640 0.000 0.000 0.258 98 D C 1.645 177.970 176.300 0.041 0.000 1.165 98 D CA 1.384 55.390 54.000 0.010 0.000 0.991 98 D CB 0.400 41.205 40.800 0.009 0.000 1.104 98 D HN 0.226 nan 8.370 nan 0.000 0.438 99 G N 0.488 109.325 108.800 0.061 0.000 2.184 99 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 99 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 99 G C 0.641 175.686 174.900 0.242 0.000 0.975 99 G CA 1.364 46.567 45.100 0.172 0.000 0.642 99 G HN 0.735 nan 8.290 nan 0.000 0.536 100 T N -1.034 113.621 114.554 0.168 0.000 2.899 100 T HA 0.599 4.949 4.350 0.000 0.000 0.295 100 T C -0.070 174.702 174.700 0.120 0.000 1.033 100 T CA 0.551 62.717 62.100 0.110 0.000 1.084 100 T CB 1.817 70.726 68.868 0.068 0.000 0.979 100 T HN 1.189 nan 8.240 nan 0.000 0.532 101 K N 0.690 121.091 120.400 0.002 0.000 2.556 101 K HA 0.535 4.856 4.320 0.000 0.000 0.274 101 K C -1.009 175.550 176.600 -0.068 0.000 0.966 101 K CA -1.088 55.153 56.287 -0.077 0.000 0.865 101 K CB 1.308 33.608 32.500 -0.332 0.000 1.444 101 K HN 0.682 nan 8.250 nan 0.000 0.433 102 N N 0.300 118.966 118.700 -0.056 0.000 2.879 102 N HA 0.165 4.905 4.740 0.000 0.000 0.329 102 N C 0.278 175.720 175.510 -0.113 0.000 1.337 102 N CA -0.457 52.567 53.050 -0.043 0.000 0.844 102 N CB 0.217 38.722 38.487 0.029 0.000 1.236 102 N HN 0.661 nan 8.380 nan 0.000 0.601 103 E N -1.015 119.093 120.200 -0.152 0.000 2.160 103 E HA -0.069 4.281 4.350 0.000 0.000 0.195 103 E C 0.081 176.363 176.600 -0.530 0.000 0.991 103 E CA 1.466 57.633 56.400 -0.388 0.000 0.810 103 E CB -0.319 29.046 29.700 -0.558 0.000 0.742 103 E HN 0.643 nan 8.360 nan 0.000 0.466 104 W N 0.509 121.745 121.300 -0.108 0.000 3.151 104 W HA 0.517 5.177 4.660 0.000 0.000 0.424 104 W C 0.649 177.096 176.519 -0.120 0.000 1.012 104 W CA 0.258 57.527 57.345 -0.127 0.000 2.018 104 W CB 0.424 29.774 29.460 -0.184 0.000 1.087 104 W HN 0.173 nan 8.180 nan 0.000 0.740 105 G N -0.506 108.284 108.800 -0.016 0.000 2.373 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.634 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.634 105 G C -1.310 173.534 174.900 -0.094 0.000 1.267 105 G CA -1.495 43.558 45.100 -0.077 0.000 1.008 105 G HN -0.100 nan 8.290 nan 0.000 0.497 106 Y N 1.566 121.872 120.300 0.009 0.000 2.677 106 Y HA 0.289 4.839 4.550 -0.000 0.000 0.335 106 Y C 2.155 178.061 175.900 0.011 0.000 1.162 106 Y CA 1.019 59.122 58.100 0.005 0.000 1.483 106 Y CB 0.973 39.433 38.460 -0.000 0.000 1.209 106 Y HN 0.765 nan 8.280 nan 0.000 0.528 107 S N 1.377 117.163 115.700 0.144 0.000 2.478 107 S HA 0.009 4.479 4.470 0.000 0.000 0.222 107 S C 0.533 175.186 174.600 0.088 0.000 1.008 107 S CA 0.095 58.352 58.200 0.095 0.000 0.928 107 S CB -0.222 63.018 63.200 0.066 0.000 0.781 107 S HN 0.734 nan 8.310 nan 0.000 0.518 108 K N 0.840 121.303 120.400 0.105 0.000 3.150 108 K HA -0.128 4.192 4.320 0.000 0.000 0.267 108 K C 0.516 177.144 176.600 0.047 0.000 1.028 108 K CA 0.556 56.882 56.287 0.065 0.000 0.753 108 K CB -2.123 30.404 32.500 0.044 0.000 1.288 108 K HN 0.406 nan 8.250 nan 0.000 0.473 109 S N -0.081 115.649 115.700 0.051 0.000 2.425 109 S HA -0.084 4.386 4.470 0.000 0.000 0.225 109 S C 1.768 176.386 174.600 0.029 0.000 1.024 109 S CA 0.926 59.149 58.200 0.038 0.000 0.951 109 S CB 0.134 63.357 63.200 0.039 0.000 0.796 109 S HN 0.459 nan 8.310 nan 0.000 0.498 110 K N 1.286 121.704 120.400 0.029 0.000 1.991 110 K HA 0.087 4.407 4.320 0.000 0.000 0.207 110 K C 1.811 178.420 176.600 0.014 0.000 1.045 110 K CA 0.999 57.298 56.287 0.021 0.000 0.937 110 K CB -0.146 32.366 32.500 0.021 0.000 0.720 110 K HN 0.261 nan 8.250 nan 0.000 0.438 111 L N -0.255 120.974 121.223 0.011 0.000 2.249 111 L HA 0.181 4.521 4.340 0.000 0.000 0.207 111 L C 0.681 177.553 176.870 0.003 0.000 1.090 111 L CA 0.318 55.160 54.840 0.003 0.000 0.802 111 L CB -0.126 41.931 42.059 -0.004 0.000 0.947 111 L HN 0.514 nan 8.230 nan 0.000 0.453 112 G N -0.668 108.137 108.800 0.008 0.000 3.039 112 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 112 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 112 G C 0.539 175.440 174.900 0.002 0.000 1.066 112 G CA -0.320 44.784 45.100 0.008 0.000 0.774 112 G HN 0.184 nan 8.290 nan 0.000 0.591 113 A N 2.401 125.225 122.820 0.007 0.000 1.940 113 A HA -0.123 4.197 4.320 0.000 0.000 0.219 113 A C 2.425 180.003 177.584 -0.010 0.000 1.176 113 A CA 2.415 54.453 52.037 0.002 0.000 0.631 113 A CB -0.479 18.527 19.000 0.011 0.000 0.814 113 A HN 1.747 nan 8.150 nan 0.000 0.446 114 N N 1.153 119.847 118.700 -0.011 0.000 2.149 114 N HA -0.103 4.637 4.740 0.000 0.000 0.188 114 N C 1.632 177.126 175.510 -0.027 0.000 1.019 114 N CA 2.074 55.112 53.050 -0.020 0.000 0.857 114 N CB -0.941 37.534 38.487 -0.019 0.000 0.997 114 N HN 0.413 nan 8.380 nan 0.000 0.426 115 A N 1.377 124.183 122.820 -0.022 0.000 1.872 115 A HA 0.103 4.423 4.320 0.000 0.000 0.214 115 A C 2.484 180.049 177.584 -0.031 0.000 1.187 115 A CA 0.986 53.008 52.037 -0.025 0.000 0.614 115 A CB -0.686 18.303 19.000 -0.017 0.000 0.826 115 A HN 0.264 nan 8.150 nan 0.000 0.442 116 I N -0.704 119.849 120.570 -0.029 0.000 2.226 116 I HA -0.227 3.943 4.170 0.000 0.000 0.245 116 I C 2.439 178.526 176.117 -0.049 0.000 1.100 116 I CA 1.230 62.509 61.300 -0.036 0.000 1.374 116 I CB -0.323 37.658 38.000 -0.032 0.000 1.057 116 I HN 0.362 nan 8.210 nan 0.000 0.413 117 L N 1.325 122.517 121.223 -0.051 0.000 2.083 117 L HA -0.068 4.272 4.340 0.000 0.000 0.209 117 L C 2.334 179.140 176.870 -0.105 0.000 1.083 117 L CA 2.089 56.883 54.840 -0.075 0.000 0.752 117 L CB -1.179 40.841 42.059 -0.064 0.000 0.899 117 L HN 0.179 nan 8.230 nan 0.000 0.433 118 G N -1.146 107.605 108.800 -0.082 0.000 2.446 118 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 118 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 118 G C 1.500 176.352 174.900 -0.080 0.000 1.168 118 G CA 1.109 46.159 45.100 -0.084 0.000 0.771 118 G HN 0.330 nan 8.290 nan 0.000 0.551 119 V N 0.626 120.504 119.914 -0.061 0.000 2.548 119 V HA -0.129 3.991 4.120 0.000 0.000 0.249 119 V C 2.983 179.040 176.094 -0.062 0.000 1.055 119 V CA 2.013 64.283 62.300 -0.049 0.000 1.065 119 V CB -0.071 31.730 31.823 -0.036 0.000 0.681 119 V HN 0.477 nan 8.190 nan 0.000 0.462 120 S N -0.135 115.518 115.700 -0.078 0.000 2.356 120 S HA -0.127 4.343 4.470 0.000 0.000 0.223 120 S C 1.911 176.439 174.600 -0.121 0.000 1.032 120 S CA 1.644 59.795 58.200 -0.081 0.000 1.005 120 S CB -0.264 62.889 63.200 -0.077 0.000 0.867 120 S HN 0.531 nan 8.310 nan 0.000 0.449 121 I N 1.479 121.918 120.570 -0.218 0.000 2.286 121 I HA -0.078 4.092 4.170 0.000 0.000 0.245 121 I C 2.838 178.847 176.117 -0.180 0.000 1.104 121 I CA 0.960 62.037 61.300 -0.371 0.000 1.397 121 I CB -0.606 36.993 38.000 -0.667 0.000 1.072 121 I HN 0.364 nan 8.210 nan 0.000 0.417 122 A N 0.164 122.918 122.820 -0.110 0.000 1.908 122 A HA -0.251 4.069 4.320 0.000 0.000 0.218 122 A C 2.426 179.989 177.584 -0.035 0.000 1.181 122 A CA 2.000 54.023 52.037 -0.024 0.000 0.627 122 A CB -1.228 17.773 19.000 0.001 0.000 0.818 122 A HN 0.551 nan 8.150 nan 0.000 0.445 123 C N -2.066 117.201 119.300 -0.056 0.000 2.457 123 C HA -0.090 4.370 4.460 0.000 0.000 0.278 123 C C 2.912 177.849 174.990 -0.088 0.000 1.309 123 C CA 0.494 59.467 59.018 -0.075 0.000 1.735 123 C CB -1.721 25.992 27.740 -0.045 0.000 1.992 123 C HN 0.782 nan 8.230 nan 0.000 0.493 124 C N 1.008 120.296 119.300 -0.020 0.000 2.425 124 C HA -0.094 4.366 4.460 0.000 0.000 0.277 124 C C 2.958 177.931 174.990 -0.027 0.000 1.280 124 C CA 1.140 60.217 59.018 0.098 0.000 1.744 124 C CB -1.252 26.603 27.740 0.191 0.000 1.989 124 C HN 0.588 nan 8.230 nan 0.000 0.491 125 R N 0.400 120.855 120.500 -0.075 0.000 2.073 125 R HA -0.015 4.325 4.340 0.000 0.000 0.229 125 R C 2.429 178.360 176.300 -0.615 0.000 1.120 125 R CA 1.481 57.491 56.100 -0.149 0.000 0.967 125 R CB -0.447 29.894 30.300 0.068 0.000 0.862 125 R HN 0.570 nan 8.270 nan 0.000 0.436 126 A N 0.538 122.856 122.820 -0.837 0.000 2.015 126 A HA -0.038 4.282 4.320 0.000 0.000 0.219 126 A C 2.232 179.327 177.584 -0.815 0.000 1.163 126 A CA 1.590 52.775 52.037 -1.421 0.000 0.646 126 A CB -0.824 17.726 19.000 -0.750 0.000 0.806 126 A HN 0.466 nan 8.150 nan 0.000 0.448 127 G N -0.317 108.128 108.800 -0.591 0.000 2.434 127 G HA2 0.031 3.991 3.960 0.000 0.000 0.214 127 G HA3 0.031 3.991 3.960 0.000 0.000 0.214 127 G C 1.789 176.085 174.900 -1.006 0.000 1.202 127 G CA 1.300 46.017 45.100 -0.638 0.000 0.788 127 G HN 0.767 nan 8.290 nan 0.000 0.539 128 A N 1.141 123.226 122.820 -1.225 0.000 1.948 128 A HA 0.159 4.479 4.320 0.000 0.000 0.220 128 A C 2.779 180.086 177.584 -0.462 0.000 1.177 128 A CA 2.450 53.940 52.037 -0.912 0.000 0.636 128 A CB -0.745 17.986 19.000 -0.449 0.000 0.815 128 A HN 0.835 nan 8.150 nan 0.000 0.449 129 A N -1.083 121.482 122.820 -0.425 0.000 1.898 129 A HA -0.072 4.248 4.320 0.000 0.000 0.216 129 A C 2.461 179.936 177.584 -0.181 0.000 1.181 129 A CA 2.032 53.935 52.037 -0.222 0.000 0.620 129 A CB -0.880 18.006 19.000 -0.190 0.000 0.819 129 A HN 0.559 nan 8.150 nan 0.000 0.442 130 S N -0.966 114.578 115.700 -0.261 0.000 2.423 130 S HA -0.084 4.386 4.470 0.000 0.000 0.231 130 S C 1.745 176.269 174.600 -0.126 0.000 1.014 130 S CA 1.252 59.354 58.200 -0.163 0.000 0.965 130 S CB -0.186 62.910 63.200 -0.173 0.000 0.785 130 S HN 0.435 nan 8.310 nan 0.000 0.495 131 K N 0.265 120.561 120.400 -0.172 0.000 2.379 131 K HA 0.220 4.540 4.320 0.000 0.000 0.194 131 K C 1.209 177.771 176.600 -0.064 0.000 1.031 131 K CA 0.692 56.925 56.287 -0.089 0.000 1.037 131 K CB -0.264 32.206 32.500 -0.049 0.000 0.824 131 K HN 0.443 nan 8.250 nan 0.000 0.516 132 G N 1.987 110.736 108.800 -0.085 0.000 2.225 132 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 132 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 132 G C -0.205 174.664 174.900 -0.052 0.000 1.060 132 G CA 0.163 45.232 45.100 -0.052 0.000 0.833 132 G HN 0.192 nan 8.290 nan 0.000 0.498 133 L N -0.795 120.379 121.223 -0.082 0.000 2.354 133 L HA 0.562 4.902 4.340 0.000 0.000 0.264 133 L C -2.094 174.692 176.870 -0.140 0.000 1.008 133 L CA -2.635 52.153 54.840 -0.087 0.000 0.819 133 L CB 2.256 44.297 42.059 -0.029 0.000 1.339 133 L HN -0.123 nan 8.230 nan 0.000 0.420 134 P HA 0.050 nan 4.420 nan 0.000 0.272 134 P C 0.426 177.528 177.300 -0.329 0.000 1.240 134 P CA -0.496 62.401 63.100 -0.338 0.000 0.791 134 P CB 0.747 32.015 31.700 -0.720 0.000 0.978 135 L N 2.486 123.608 121.223 -0.168 0.000 1.994 135 L HA -0.206 4.134 4.340 0.000 0.000 0.208 135 L C 2.310 179.173 176.870 -0.012 0.000 1.071 135 L CA 1.931 56.770 54.840 -0.001 0.000 0.745 135 L CB -1.830 40.294 42.059 0.109 0.000 0.892 135 L HN 0.491 nan 8.230 nan 0.000 0.431 136 Y N -0.884 119.434 120.300 0.030 0.000 2.207 136 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 136 Y C 2.508 178.417 175.900 0.016 0.000 1.156 136 Y CA 1.783 59.877 58.100 -0.010 0.000 1.182 136 Y CB -1.162 37.284 38.460 -0.023 0.000 0.979 136 Y HN 0.171 nan 8.280 nan 0.000 0.521 137 K N -0.601 119.562 120.400 -0.395 0.000 2.217 137 K HA -0.172 4.148 4.320 0.000 0.000 0.202 137 K C 2.019 178.592 176.600 -0.045 0.000 1.051 137 K CA 1.024 57.205 56.287 -0.178 0.000 0.952 137 K CB -0.399 31.909 32.500 -0.321 0.000 0.736 137 K HN 0.531 nan 8.250 nan 0.000 0.453 138 Y N 0.813 121.020 120.300 -0.155 0.000 2.243 138 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 138 Y C 1.695 177.570 175.900 -0.042 0.000 1.124 138 Y CA 1.225 59.273 58.100 -0.087 0.000 1.159 138 Y CB 0.092 38.500 38.460 -0.087 0.000 1.008 138 Y HN -0.052 nan 8.280 nan 0.000 0.527 139 I N 0.419 120.944 120.570 -0.075 0.000 2.335 139 I HA -0.355 3.815 4.170 0.000 0.000 0.251 139 I C 2.622 178.655 176.117 -0.140 0.000 1.129 139 I CA 1.167 62.393 61.300 -0.124 0.000 1.402 139 I CB -0.666 37.318 38.000 -0.027 0.000 1.069 139 I HN 0.373 nan 8.210 nan 0.000 0.424 140 A N 1.021 123.788 122.820 -0.087 0.000 1.902 140 A HA -0.230 4.090 4.320 0.000 0.000 0.217 140 A C 2.480 180.003 177.584 -0.103 0.000 1.181 140 A CA 2.385 54.385 52.037 -0.063 0.000 0.623 140 A CB -1.179 17.814 19.000 -0.013 0.000 0.818 140 A HN 0.526 nan 8.150 nan 0.000 0.443 141 T N -1.275 113.187 114.554 -0.152 0.000 2.788 141 T HA -0.091 4.259 4.350 0.000 0.000 0.268 141 T C 1.796 176.377 174.700 -0.197 0.000 1.044 141 T CA 1.501 63.507 62.100 -0.158 0.000 1.139 141 T CB -0.604 68.169 68.868 -0.159 0.000 0.867 141 T HN 0.310 nan 8.240 nan 0.000 0.454 142 L N 0.731 121.774 121.223 -0.300 0.000 2.141 142 L HA 0.151 4.491 4.340 0.000 0.000 0.209 142 L C 3.084 179.874 176.870 -0.133 0.000 1.094 142 L CA 1.152 55.845 54.840 -0.244 0.000 0.763 142 L CB -0.581 41.301 42.059 -0.296 0.000 0.908 142 L HN 0.406 nan 8.230 nan 0.000 0.437 143 A N -0.430 122.323 122.820 -0.111 0.000 2.251 143 A HA 0.327 4.647 4.320 0.000 0.000 0.209 143 A C 1.656 179.208 177.584 -0.053 0.000 1.187 143 A CA 0.584 52.581 52.037 -0.066 0.000 0.823 143 A CB -0.413 18.557 19.000 -0.051 0.000 0.846 143 A HN 0.491 nan 8.150 nan 0.000 0.486 144 G N -0.216 108.547 108.800 -0.061 0.000 2.198 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 144 G C 0.051 174.932 174.900 -0.031 0.000 1.025 144 G CA 0.744 45.818 45.100 -0.044 0.000 0.769 144 G HN 0.605 nan 8.290 nan 0.000 0.507 145 K N 0.560 120.941 120.400 -0.032 0.000 2.156 145 K HA 0.599 4.919 4.320 0.000 0.000 0.254 145 K C 0.944 177.537 176.600 -0.012 0.000 0.950 145 K CA -0.143 56.134 56.287 -0.017 0.000 0.849 145 K CB 1.316 33.808 32.500 -0.012 0.000 1.100 145 K HN 0.294 nan 8.250 nan 0.000 0.434 146 T N -1.422 113.131 114.554 -0.001 0.000 2.860 146 T HA 0.189 4.539 4.350 0.000 0.000 0.299 146 T C 1.105 175.816 174.700 0.018 0.000 1.045 146 T CA -0.598 61.505 62.100 0.006 0.000 1.071 146 T CB 0.155 69.028 68.868 0.010 0.000 0.985 146 T HN 0.652 nan 8.240 nan 0.000 0.537 147 I N -1.207 119.377 120.570 0.024 0.000 3.862 147 I HA 0.397 4.567 4.170 0.000 0.000 0.328 147 I C -0.949 175.201 176.117 0.055 0.000 1.474 147 I CA -0.765 60.562 61.300 0.045 0.000 1.215 147 I CB -0.668 37.353 38.000 0.035 0.000 1.183 147 I HN 0.630 nan 8.210 nan 0.000 0.413 148 D N -0.167 120.258 120.400 0.042 0.000 2.625 148 D HA 0.205 4.845 4.640 0.000 0.000 0.203 148 D C -1.293 175.025 176.300 0.030 0.000 1.230 148 D CA -0.573 53.451 54.000 0.040 0.000 0.784 148 D CB 0.695 41.517 40.800 0.036 0.000 1.936 148 D HN 0.127 nan 8.370 nan 0.000 0.522 149 K N 1.739 122.156 120.400 0.029 0.000 2.172 149 K HA 0.501 4.821 4.320 0.000 0.000 0.276 149 K C 0.367 176.988 176.600 0.035 0.000 1.013 149 K CA -0.632 55.675 56.287 0.034 0.000 0.913 149 K CB 1.717 34.236 32.500 0.030 0.000 1.055 149 K HN 0.372 nan 8.250 nan 0.000 0.461 150 M N 1.947 121.573 119.600 0.043 0.000 2.255 150 M HA 0.176 4.656 4.480 0.000 0.000 0.336 150 M C -0.206 176.108 176.300 0.024 0.000 1.135 150 M CA -0.751 54.573 55.300 0.039 0.000 1.145 150 M CB 1.079 33.717 32.600 0.062 0.000 1.473 150 M HN 0.188 nan 8.290 nan 0.000 0.462 151 V N 3.741 123.665 119.914 0.016 0.000 2.394 151 V HA 0.296 4.416 4.120 0.000 0.000 0.282 151 V C 0.190 176.291 176.094 0.012 0.000 1.031 151 V CA -0.675 61.632 62.300 0.012 0.000 0.881 151 V CB 1.331 33.153 31.823 -0.001 0.000 0.982 151 V HN 0.738 nan 8.190 nan 0.000 0.451 152 M N 8.051 127.679 119.600 0.047 0.000 2.180 152 M HA 0.383 4.863 4.480 0.000 0.000 0.358 152 M C -2.345 174.007 176.300 0.086 0.000 1.233 152 M CA -2.602 52.752 55.300 0.089 0.000 1.114 152 M CB 1.070 33.771 32.600 0.169 0.000 1.594 152 M HN 0.336 nan 8.290 nan 0.000 0.467 153 P HA 0.241 nan 4.420 nan 0.000 0.276 153 P C -0.614 176.738 177.300 0.087 0.000 1.244 153 P CA -0.474 62.648 63.100 0.035 0.000 0.801 153 P CB 0.960 32.685 31.700 0.042 0.000 1.006 154 V N 4.073 123.987 119.914 -0.001 0.000 2.432 154 V HA 0.216 4.336 4.120 0.000 0.000 0.271 154 V C -1.732 174.353 176.094 -0.016 0.000 1.046 154 V CA -1.542 60.741 62.300 -0.028 0.000 0.945 154 V CB 0.711 32.400 31.823 -0.224 0.000 0.992 154 V HN 0.601 nan 8.190 nan 0.000 0.471 155 P HA 0.350 nan 4.420 nan 0.000 0.284 155 P C -1.161 175.756 177.300 -0.637 0.000 1.253 155 P CA -0.409 62.472 63.100 -0.366 0.000 0.800 155 P CB 0.799 32.056 31.700 -0.738 0.000 0.961 156 F N 2.423 122.025 119.950 -0.580 0.000 2.347 156 F HA 0.384 4.911 4.527 0.000 0.000 0.366 156 F C 0.055 175.614 175.800 -0.401 0.000 1.107 156 F CA -0.452 57.309 58.000 -0.398 0.000 1.058 156 F CB 0.460 39.334 39.000 -0.211 0.000 1.236 156 F HN 0.111 nan 8.300 nan 0.000 0.456 157 F N 2.250 122.220 119.950 0.033 0.000 2.410 157 F HA 0.238 4.765 4.527 -0.000 0.000 0.349 157 F C 0.816 176.660 175.800 0.073 0.000 1.117 157 F CA -0.842 57.161 58.000 0.005 0.000 1.104 157 F CB 0.582 39.513 39.000 -0.115 0.000 1.122 157 F HN 0.412 nan 8.300 nan 0.000 0.483 158 N N 2.038 120.887 118.700 0.248 0.000 2.492 158 N HA 0.184 4.924 4.740 0.000 0.000 0.262 158 N C 0.492 176.137 175.510 0.224 0.000 1.202 158 N CA 0.114 53.290 53.050 0.209 0.000 0.926 158 N CB 1.224 39.807 38.487 0.161 0.000 1.078 158 N HN 0.635 nan 8.380 nan 0.000 0.454 159 V N 1.646 121.703 119.914 0.238 0.000 3.165 159 V HA 0.413 4.533 4.120 0.000 0.000 0.231 159 V C 0.448 176.687 176.094 0.242 0.000 1.365 159 V CA 0.003 62.461 62.300 0.263 0.000 1.286 159 V CB 0.186 32.172 31.823 0.273 0.000 1.081 159 V HN 0.432 nan 8.190 nan 0.000 0.477 160 I N 1.857 122.572 120.570 0.241 0.000 2.545 160 I HA 0.488 4.658 4.170 0.000 0.000 0.292 160 I C -1.103 175.154 176.117 0.233 0.000 1.040 160 I CA -0.413 61.017 61.300 0.217 0.000 1.068 160 I CB 2.112 40.205 38.000 0.155 0.000 1.251 160 I HN 0.259 nan 8.210 nan 0.000 0.424 161 N N 2.750 121.555 118.700 0.176 0.000 2.361 161 N HA 0.743 5.483 4.740 0.000 0.000 0.302 161 N C -0.265 175.341 175.510 0.160 0.000 1.074 161 N CA -0.590 52.566 53.050 0.177 0.000 0.850 161 N CB 2.672 41.251 38.487 0.154 0.000 1.228 161 N HN 0.787 nan 8.380 nan 0.000 0.491 162 G N -0.421 108.482 108.800 0.173 0.000 3.085 162 G HA2 0.680 4.640 3.960 0.000 0.000 0.264 162 G HA3 0.680 4.640 3.960 0.000 0.000 0.264 162 G C 0.245 175.230 174.900 0.142 0.000 1.206 162 G CA -0.095 45.086 45.100 0.134 0.000 0.809 162 G HN 0.789 nan 8.290 nan 0.000 0.592 163 G N -0.176 108.725 108.800 0.169 0.000 2.652 163 G HA2 -0.298 3.662 3.960 0.000 0.000 0.318 163 G HA3 -0.298 3.662 3.960 0.000 0.000 0.318 163 G C 0.991 175.986 174.900 0.158 0.000 1.295 163 G CA 0.981 46.235 45.100 0.256 0.000 0.999 163 G HN 0.674 nan 8.290 nan 0.000 0.548 164 E N 0.537 120.762 120.200 0.042 0.000 2.347 164 E HA -0.024 4.326 4.350 0.000 0.000 0.196 164 E C 1.985 178.542 176.600 -0.072 0.000 1.008 164 E CA 1.318 57.695 56.400 -0.037 0.000 0.852 164 E CB -0.214 29.415 29.700 -0.119 0.000 0.783 164 E HN 0.784 nan 8.360 nan 0.000 0.505 165 H N -0.411 118.714 119.070 0.092 0.000 2.539 165 H HA 0.355 4.911 4.556 -0.000 0.000 0.267 165 H C 0.386 175.748 175.328 0.057 0.000 0.982 165 H CA 0.202 56.290 56.048 0.067 0.000 1.146 165 H CB 0.501 30.301 29.762 0.064 0.000 1.382 165 H HN 0.025 nan 8.280 nan 0.000 0.577 166 A N -0.291 122.604 122.820 0.126 0.000 2.587 166 A HA 0.581 4.901 4.320 0.000 0.000 0.293 166 A C 0.871 178.472 177.584 0.028 0.000 1.087 166 A CA -0.306 51.777 52.037 0.077 0.000 0.692 166 A CB 1.085 20.128 19.000 0.073 0.000 1.291 166 A HN 0.241 nan 8.150 nan 0.000 0.407 167 G N 0.594 109.400 108.800 0.010 0.000 3.434 167 G HA2 0.294 4.254 3.960 0.000 0.000 0.258 167 G HA3 0.294 4.254 3.960 0.000 0.000 0.258 167 G C 0.199 175.078 174.900 -0.034 0.000 1.128 167 G CA 0.224 45.315 45.100 -0.015 0.000 0.792 167 G HN 0.857 nan 8.290 nan 0.000 0.539 168 N N -0.453 118.225 118.700 -0.036 0.000 2.476 168 N HA 0.405 5.145 4.740 0.000 0.000 0.287 168 N C 1.438 176.906 175.510 -0.071 0.000 1.262 168 N CA -0.142 52.878 53.050 -0.049 0.000 0.980 168 N CB 0.298 38.754 38.487 -0.053 0.000 1.163 168 N HN -0.146 nan 8.380 nan 0.000 0.592 169 G N -1.439 107.321 108.800 -0.068 0.000 2.712 169 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 169 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 169 G C 0.234 175.087 174.900 -0.079 0.000 1.142 169 G CA -0.064 44.984 45.100 -0.085 0.000 0.789 169 G HN 0.498 nan 8.290 nan 0.000 0.535 170 L N 1.825 123.020 121.223 -0.046 0.000 2.534 170 L HA 0.455 4.795 4.340 0.000 0.000 0.271 170 L C 1.529 178.412 176.870 0.021 0.000 1.178 170 L CA 0.068 54.902 54.840 -0.009 0.000 0.907 170 L CB 0.820 42.901 42.059 0.036 0.000 1.164 170 L HN 0.026 nan 8.230 nan 0.000 0.482 171 A N 6.053 128.877 122.820 0.006 0.000 1.975 171 A HA 0.175 4.495 4.320 0.000 0.000 0.215 171 A C 0.949 178.652 177.584 0.199 0.000 1.170 171 A CA 0.200 52.300 52.037 0.105 0.000 0.656 171 A CB -0.443 18.415 19.000 -0.237 0.000 0.821 171 A HN 0.650 nan 8.150 nan 0.000 0.449 172 L N 0.226 121.503 121.223 0.090 0.000 2.456 172 L HA 0.033 4.373 4.340 0.000 0.000 0.272 172 L C 1.661 178.596 176.870 0.107 0.000 1.189 172 L CA -0.163 54.743 54.840 0.111 0.000 0.846 172 L CB 0.523 42.475 42.059 -0.177 0.000 1.111 172 L HN 0.498 nan 8.230 nan 0.000 0.475 173 Q N 2.124 122.001 119.800 0.129 0.000 2.079 173 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 173 Q C -0.230 175.853 176.000 0.139 0.000 0.974 173 Q CA 1.330 57.216 55.803 0.138 0.000 0.840 173 Q CB 0.453 29.267 28.738 0.126 0.000 0.898 173 Q HN 0.781 nan 8.270 nan 0.000 0.430 174 E N -1.998 118.216 120.200 0.024 0.000 2.388 174 E HA 0.317 4.667 4.350 0.000 0.000 0.280 174 E C -1.536 174.990 176.600 -0.123 0.000 1.019 174 E CA -0.736 55.691 56.400 0.045 0.000 0.806 174 E CB 0.462 30.239 29.700 0.129 0.000 1.246 174 E HN -0.041 nan 8.360 nan 0.000 0.443 175 F N 1.055 121.087 119.950 0.137 0.000 2.482 175 F HA 0.503 5.030 4.527 0.000 0.000 0.331 175 F C -0.730 175.160 175.800 0.150 0.000 1.115 175 F CA -0.710 57.375 58.000 0.141 0.000 0.955 175 F CB 1.455 40.486 39.000 0.051 0.000 1.136 175 F HN 0.308 nan 8.300 nan 0.000 0.452 176 L N 4.131 125.553 121.223 0.332 0.000 2.301 176 L HA 0.671 5.011 4.340 0.000 0.000 0.264 176 L C -0.476 176.528 176.870 0.224 0.000 1.016 176 L CA -1.012 53.990 54.840 0.270 0.000 0.821 176 L CB 1.958 44.177 42.059 0.265 0.000 1.346 176 L HN 0.473 nan 8.230 nan 0.000 0.429 177 I N -0.921 119.753 120.570 0.174 0.000 2.498 177 I HA 0.960 5.130 4.170 0.000 0.000 0.290 177 I C -0.796 175.283 176.117 -0.062 0.000 1.032 177 I CA -0.830 60.523 61.300 0.087 0.000 1.073 177 I CB 2.052 40.130 38.000 0.131 0.000 1.251 177 I HN 0.584 nan 8.210 nan 0.000 0.426 178 A N 6.931 129.576 122.820 -0.292 0.000 2.335 178 A HA 0.796 5.116 4.320 0.000 0.000 0.304 178 A C -2.726 174.646 177.584 -0.353 0.000 1.118 178 A CA -1.550 50.108 52.037 -0.632 0.000 0.757 178 A CB 1.168 19.212 19.000 -1.592 0.000 1.188 178 A HN 0.616 nan 8.150 nan 0.000 0.460 179 P HA 0.151 nan 4.420 nan 0.000 0.232 179 P C 1.058 178.319 177.300 -0.065 0.000 1.814 179 P CA -0.117 62.928 63.100 -0.091 0.000 1.085 179 P CB 0.271 31.917 31.700 -0.090 0.000 1.901 180 V N 0.741 120.601 119.914 -0.089 0.000 2.626 180 V HA 0.004 4.124 4.120 0.000 0.000 0.252 180 V C 2.002 178.163 176.094 0.112 0.000 1.067 180 V CA 2.012 64.302 62.300 -0.017 0.000 1.081 180 V CB -1.722 30.093 31.823 -0.014 0.000 0.686 180 V HN 0.310 nan 8.190 nan 0.000 0.468 181 G N -0.067 108.797 108.800 0.106 0.000 2.920 181 G HA2 0.400 4.360 3.960 0.000 0.000 0.208 181 G HA3 0.400 4.360 3.960 0.000 0.000 0.208 181 G C 0.689 175.654 174.900 0.108 0.000 1.159 181 G CA 0.400 45.585 45.100 0.142 0.000 0.784 181 G HN 0.955 nan 8.290 nan 0.000 0.535 182 A N 1.071 123.849 122.820 -0.070 0.000 2.386 182 A HA 0.532 4.852 4.320 0.000 0.000 0.248 182 A C -0.407 177.044 177.584 -0.221 0.000 1.082 182 A CA -0.903 50.861 52.037 -0.453 0.000 0.789 182 A CB 0.943 19.362 19.000 -0.968 0.000 1.025 182 A HN 0.128 nan 8.150 nan 0.000 0.490 183 P HA -0.006 nan 4.420 nan 0.000 0.224 183 P C -0.252 176.912 177.300 -0.227 0.000 1.157 183 P CA 1.121 64.156 63.100 -0.108 0.000 0.799 183 P CB -0.076 31.591 31.700 -0.056 0.000 0.809 184 N N -2.382 115.984 118.700 -0.557 0.000 3.039 184 N HA 0.106 4.846 4.740 0.000 0.000 0.257 184 N C 0.367 175.307 175.510 -0.949 0.000 1.497 184 N CA -0.854 51.813 53.050 -0.637 0.000 0.861 184 N CB -0.264 38.068 38.487 -0.258 0.000 1.479 184 N HN -0.397 nan 8.380 nan 0.000 0.547 185 I N 0.475 120.702 120.570 -0.572 0.000 2.315 185 I HA -0.037 4.133 4.170 0.000 0.000 0.248 185 I C 1.929 177.896 176.117 -0.250 0.000 1.117 185 I CA 1.226 62.316 61.300 -0.351 0.000 1.404 185 I CB -0.557 37.408 38.000 -0.058 0.000 1.071 185 I HN 0.563 nan 8.210 nan 0.000 0.419 186 R N 0.308 120.691 120.500 -0.194 0.000 2.080 186 R HA -0.186 4.154 4.340 0.000 0.000 0.236 186 R C 2.033 178.244 176.300 -0.150 0.000 1.137 186 R CA 1.469 57.494 56.100 -0.124 0.000 0.943 186 R CB -0.301 29.947 30.300 -0.086 0.000 0.846 186 R HN 0.391 nan 8.270 nan 0.000 0.431 187 E N 0.463 120.527 120.200 -0.226 0.000 2.106 187 E HA -0.134 4.216 4.350 0.000 0.000 0.192 187 E C 2.036 178.376 176.600 -0.433 0.000 0.984 187 E CA 1.124 57.381 56.400 -0.238 0.000 0.806 187 E CB -0.153 29.383 29.700 -0.273 0.000 0.750 187 E HN 0.350 nan 8.360 nan 0.000 0.458 188 A N 1.400 123.892 122.820 -0.546 0.000 1.908 188 A HA -0.174 4.146 4.320 0.000 0.000 0.218 188 A C 2.267 179.750 177.584 -0.169 0.000 1.181 188 A CA 1.186 52.942 52.037 -0.468 0.000 0.627 188 A CB -0.651 18.128 19.000 -0.369 0.000 0.818 188 A HN 0.179 nan 8.150 nan 0.000 0.445 189 I N -1.391 119.109 120.570 -0.116 0.000 2.394 189 I HA -0.186 3.984 4.170 0.000 0.000 0.251 189 I C 2.671 178.692 176.117 -0.161 0.000 1.136 189 I CA 1.376 62.618 61.300 -0.097 0.000 1.425 189 I CB -0.282 37.686 38.000 -0.054 0.000 1.079 189 I HN 0.379 nan 8.210 nan 0.000 0.425 190 R N 0.248 120.710 120.500 -0.063 0.000 2.073 190 R HA -0.172 4.168 4.340 0.000 0.000 0.229 190 R C 2.455 178.787 176.300 0.052 0.000 1.120 190 R CA 1.450 57.564 56.100 0.023 0.000 0.967 190 R CB -0.242 30.120 30.300 0.104 0.000 0.862 190 R HN 0.134 nan 8.270 nan 0.000 0.436 191 Y N 0.104 120.234 120.300 -0.282 0.000 2.114 191 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 191 Y C 2.445 178.119 175.900 -0.377 0.000 1.165 191 Y CA 1.551 59.311 58.100 -0.567 0.000 1.148 191 Y CB -1.101 36.939 38.460 -0.701 0.000 0.972 191 Y HN 0.257 nan 8.280 nan 0.000 0.504 192 G N -1.678 106.990 108.800 -0.219 0.000 2.421 192 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 192 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 192 G C 2.058 176.686 174.900 -0.454 0.000 1.171 192 G CA 1.211 46.002 45.100 -0.516 0.000 0.775 192 G HN 0.428 nan 8.290 nan 0.000 0.543 193 S N 0.403 115.866 115.700 -0.394 0.000 2.353 193 S HA -0.143 4.327 4.470 0.000 0.000 0.222 193 S C 2.259 176.903 174.600 0.073 0.000 1.035 193 S CA 1.996 60.076 58.200 -0.200 0.000 1.025 193 S CB -0.374 62.781 63.200 -0.075 0.000 0.902 193 S HN 0.576 nan 8.310 nan 0.000 0.440 194 E N -0.153 120.136 120.200 0.148 0.000 2.058 194 E HA -0.112 4.238 4.350 0.000 0.000 0.194 194 E C 2.238 179.048 176.600 0.350 0.000 0.997 194 E CA 1.734 58.307 56.400 0.288 0.000 0.801 194 E CB -0.410 29.489 29.700 0.331 0.000 0.746 194 E HN 0.556 nan 8.360 nan 0.000 0.450 195 T N 0.464 115.167 114.554 0.249 0.000 2.746 195 T HA -0.199 4.151 4.350 0.000 0.000 0.267 195 T C 1.622 176.434 174.700 0.188 0.000 1.039 195 T CA 1.243 63.483 62.100 0.233 0.000 1.142 195 T CB -0.467 68.486 68.868 0.142 0.000 0.866 195 T HN 0.277 nan 8.240 nan 0.000 0.444 196 Y N 1.484 121.764 120.300 -0.033 0.000 2.165 196 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 196 Y C 2.315 178.187 175.900 -0.046 0.000 1.155 196 Y CA 1.625 59.685 58.100 -0.066 0.000 1.164 196 Y CB -0.435 37.870 38.460 -0.259 0.000 0.978 196 Y HN 0.422 nan 8.280 nan 0.000 0.513 197 H N -2.360 116.798 119.070 0.146 0.000 2.395 197 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 197 H C 1.800 177.048 175.328 -0.135 0.000 1.070 197 H CA 1.761 57.799 56.048 -0.017 0.000 1.356 197 H CB -0.170 29.578 29.762 -0.023 0.000 1.401 197 H HN 0.458 nan 8.280 nan 0.000 0.524 198 H N -0.641 118.475 119.070 0.076 0.000 2.423 198 H HA -0.090 4.466 4.556 0.000 0.000 0.297 198 H C 1.968 177.257 175.328 -0.065 0.000 1.075 198 H CA 1.009 57.062 56.048 0.008 0.000 1.342 198 H CB 0.105 29.878 29.762 0.018 0.000 1.395 198 H HN 0.168 nan 8.280 nan 0.000 0.530 199 L N 1.103 122.332 121.223 0.010 0.000 2.093 199 L HA -0.103 4.237 4.340 0.000 0.000 0.208 199 L C 2.108 178.779 176.870 -0.331 0.000 1.085 199 L CA 1.706 56.478 54.840 -0.114 0.000 0.755 199 L CB -0.417 41.595 42.059 -0.078 0.000 0.904 199 L HN 0.073 nan 8.230 nan 0.000 0.435 200 K N -0.725 119.413 120.400 -0.437 0.000 2.026 200 K HA -0.177 4.143 4.320 0.000 0.000 0.208 200 K C 1.858 178.253 176.600 -0.343 0.000 1.048 200 K CA 1.547 57.451 56.287 -0.638 0.000 0.929 200 K CB -0.033 32.230 32.500 -0.395 0.000 0.713 200 K HN 0.374 nan 8.250 nan 0.000 0.439 201 N N 0.543 119.133 118.700 -0.183 0.000 2.120 201 N HA -0.144 4.596 4.740 0.000 0.000 0.188 201 N C 1.804 177.255 175.510 -0.100 0.000 1.024 201 N CA 1.168 54.150 53.050 -0.115 0.000 0.852 201 N CB -0.487 37.955 38.487 -0.075 0.000 1.003 201 N HN -0.004 nan 8.380 nan 0.000 0.424 202 V N 1.654 121.514 119.914 -0.090 0.000 2.332 202 V HA -0.173 3.947 4.120 0.000 0.000 0.248 202 V C 2.208 178.268 176.094 -0.058 0.000 1.055 202 V CA 1.235 63.498 62.300 -0.063 0.000 1.038 202 V CB -0.409 31.388 31.823 -0.043 0.000 0.651 202 V HN 0.253 nan 8.190 nan 0.000 0.450 203 I N -0.348 120.158 120.570 -0.106 0.000 2.252 203 I HA -0.229 3.941 4.170 0.000 0.000 0.245 203 I C 2.568 178.683 176.117 -0.004 0.000 1.102 203 I CA 1.619 62.908 61.300 -0.018 0.000 1.385 203 I CB -0.405 37.440 38.000 -0.258 0.000 1.064 203 I HN 0.280 nan 8.210 nan 0.000 0.414 204 K N 1.527 121.868 120.400 -0.099 0.000 2.032 204 K HA -0.204 4.116 4.320 0.000 0.000 0.209 204 K C 1.695 178.268 176.600 -0.046 0.000 1.048 204 K CA 2.047 58.295 56.287 -0.065 0.000 0.927 204 K CB -0.154 32.298 32.500 -0.079 0.000 0.712 204 K HN 0.399 nan 8.250 nan 0.000 0.441 205 N N -0.109 118.554 118.700 -0.061 0.000 2.309 205 N HA -0.133 4.607 4.740 0.000 0.000 0.182 205 N C 1.706 177.152 175.510 -0.107 0.000 1.018 205 N CA 0.799 53.806 53.050 -0.070 0.000 0.876 205 N CB 0.115 38.562 38.487 -0.066 0.000 0.972 205 N HN 0.195 nan 8.380 nan 0.000 0.434 206 K N -0.218 120.094 120.400 -0.146 0.000 2.287 206 K HA 0.043 4.363 4.320 0.000 0.000 0.199 206 K C 0.621 176.941 176.600 -0.468 0.000 1.061 206 K CA 0.487 56.572 56.287 -0.335 0.000 0.976 206 K CB 0.308 32.524 32.500 -0.472 0.000 0.898 206 K HN 0.132 nan 8.250 nan 0.000 0.492 207 Y N -0.250 120.009 120.300 -0.069 0.000 2.442 207 Y HA 0.330 4.880 4.550 0.000 0.000 0.250 207 Y C 0.670 176.542 175.900 -0.047 0.000 1.113 207 Y CA 0.220 58.286 58.100 -0.056 0.000 1.273 207 Y CB 1.606 40.031 38.460 -0.060 0.000 1.138 207 Y HN 0.225 nan 8.280 nan 0.000 0.522 208 G N 0.054 108.892 108.800 0.064 0.000 2.555 208 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 208 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 208 G C -0.210 174.702 174.900 0.020 0.000 1.275 208 G CA -0.391 44.726 45.100 0.029 0.000 0.871 208 G HN 0.091 nan 8.290 nan 0.000 0.603 209 L N 0.011 121.240 121.223 0.010 0.000 2.083 209 L HA 0.123 4.463 4.340 0.000 0.000 0.209 209 L C 2.238 179.122 176.870 0.023 0.000 1.083 209 L CA 2.966 57.810 54.840 0.008 0.000 0.752 209 L CB -0.498 41.566 42.059 0.009 0.000 0.899 209 L HN 0.599 nan 8.230 nan 0.000 0.433 210 D N -0.207 120.212 120.400 0.031 0.000 2.310 210 D HA -0.042 4.598 4.640 0.000 0.000 0.212 210 D C 2.055 178.386 176.300 0.051 0.000 0.965 210 D CA 1.097 55.122 54.000 0.042 0.000 0.879 210 D CB -0.043 40.780 40.800 0.037 0.000 0.921 210 D HN 0.485 nan 8.370 nan 0.000 0.510 211 A N 0.359 123.203 122.820 0.041 0.000 2.206 211 A HA -0.035 4.285 4.320 0.000 0.000 0.211 211 A C 2.017 179.626 177.584 0.041 0.000 1.158 211 A CA 1.315 53.369 52.037 0.028 0.000 0.761 211 A CB -0.534 18.475 19.000 0.014 0.000 0.801 211 A HN 0.288 nan 8.150 nan 0.000 0.473 212 T N -2.464 112.119 114.554 0.049 0.000 3.107 212 T HA 0.090 4.440 4.350 0.000 0.000 0.249 212 T C 0.449 175.349 174.700 0.334 0.000 1.096 212 T CA -0.436 61.734 62.100 0.117 0.000 1.012 212 T CB -0.394 68.478 68.868 0.007 0.000 0.977 212 T HN 0.215 nan 8.240 nan 0.000 0.527 213 N N 2.328 121.157 118.700 0.215 0.000 2.482 213 N HA 0.374 5.114 4.740 0.000 0.000 0.260 213 N C 0.081 175.694 175.510 0.172 0.000 1.236 213 N CA -0.208 52.941 53.050 0.166 0.000 0.938 213 N CB 1.642 40.190 38.487 0.102 0.000 1.128 213 N HN 0.395 nan 8.380 nan 0.000 0.448 214 V N -1.961 118.002 119.914 0.081 0.000 2.975 214 V HA 0.897 5.017 4.120 0.000 0.000 0.318 214 V C 0.831 176.925 176.094 -0.000 0.000 1.077 214 V CA -0.769 61.523 62.300 -0.013 0.000 1.000 214 V CB 1.150 32.926 31.823 -0.077 0.000 1.066 214 V HN 0.593 nan 8.190 nan 0.000 0.452 215 G N 0.486 109.270 108.800 -0.027 0.000 2.509 215 G HA2 0.307 4.267 3.960 0.000 0.000 0.269 215 G HA3 0.307 4.267 3.960 0.000 0.000 0.269 215 G C 0.176 175.057 174.900 -0.032 0.000 1.416 215 G CA 0.134 45.225 45.100 -0.015 0.000 1.052 215 G HN 0.771 nan 8.290 nan 0.000 0.542 216 D N -0.278 120.089 120.400 -0.056 0.000 2.178 216 D HA -0.071 4.569 4.640 0.000 0.000 0.201 216 D C 1.868 178.147 176.300 -0.034 0.000 0.980 216 D CA 1.151 55.120 54.000 -0.052 0.000 0.842 216 D CB 0.185 40.932 40.800 -0.089 0.000 0.948 216 D HN 0.608 nan 8.370 nan 0.000 0.472 217 E N -0.886 119.292 120.200 -0.038 0.000 2.476 217 E HA 0.303 4.653 4.350 0.000 0.000 0.196 217 E C 1.030 177.636 176.600 0.010 0.000 1.029 217 E CA 0.202 56.626 56.400 0.040 0.000 0.896 217 E CB 0.846 30.618 29.700 0.121 0.000 1.012 217 E HN 0.237 nan 8.360 nan 0.000 0.475 218 G N 1.117 109.894 108.800 -0.040 0.000 2.175 218 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 218 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 218 G C 0.562 175.358 174.900 -0.173 0.000 0.982 218 G CA -0.279 44.766 45.100 -0.092 0.000 0.641 218 G HN 0.474 nan 8.290 nan 0.000 0.527 219 G N -0.546 108.174 108.800 -0.133 0.000 2.562 219 G HA2 0.613 4.573 3.960 0.000 0.000 0.275 219 G HA3 0.613 4.573 3.960 0.000 0.000 0.275 219 G C -0.156 174.552 174.900 -0.320 0.000 1.196 219 G CA -0.632 44.356 45.100 -0.185 0.000 0.908 219 G HN 0.267 nan 8.290 nan 0.000 0.524 220 F N -0.659 119.330 119.950 0.064 0.000 2.408 220 F HA 0.575 5.102 4.527 0.000 0.000 0.325 220 F C 0.772 176.566 175.800 -0.011 0.000 1.082 220 F CA -0.622 57.377 58.000 -0.002 0.000 1.032 220 F CB 2.149 41.105 39.000 -0.074 0.000 1.259 220 F HN 0.478 nan 8.300 nan 0.000 0.503 221 A N 1.990 124.908 122.820 0.164 0.000 3.248 221 A HA 0.449 4.769 4.320 0.000 0.000 0.315 221 A C -2.589 174.962 177.584 -0.057 0.000 0.974 221 A CA -1.284 50.785 52.037 0.054 0.000 0.939 221 A CB -0.963 18.072 19.000 0.059 0.000 1.061 221 A HN 0.397 nan 8.150 nan 0.000 0.481 222 P HA 0.016 nan 4.420 nan 0.000 0.269 222 P C -0.318 176.725 177.300 -0.428 0.000 1.215 222 P CA -0.137 62.661 63.100 -0.503 0.000 0.780 222 P CB 0.590 31.780 31.700 -0.850 0.000 0.898 223 N N 1.917 120.359 118.700 -0.429 0.000 2.971 223 N HA 0.123 4.863 4.740 0.000 0.000 0.294 223 N C -0.530 174.916 175.510 -0.107 0.000 1.210 223 N CA -0.229 52.724 53.050 -0.162 0.000 1.157 223 N CB -0.964 37.513 38.487 -0.018 0.000 1.450 223 N HN 0.166 nan 8.380 nan 0.000 0.527 224 V N -0.305 119.524 119.914 -0.143 0.000 2.532 224 V HA 0.720 4.840 4.120 0.000 0.000 0.295 224 V C 1.133 177.199 176.094 -0.047 0.000 1.041 224 V CA -0.627 61.633 62.300 -0.067 0.000 0.926 224 V CB 1.134 32.889 31.823 -0.112 0.000 0.992 224 V HN 0.247 nan 8.190 nan 0.000 0.457 225 A N 3.420 126.224 122.820 -0.026 0.000 2.081 225 A HA 0.383 4.703 4.320 0.000 0.000 0.214 225 A C 1.229 178.787 177.584 -0.044 0.000 1.158 225 A CA 1.151 53.168 52.037 -0.033 0.000 0.724 225 A CB -0.335 18.654 19.000 -0.019 0.000 0.826 225 A HN 1.335 nan 8.150 nan 0.000 0.463 226 T N -6.056 108.465 114.554 -0.054 0.000 2.838 226 T HA 0.641 4.991 4.350 0.000 0.000 0.292 226 T C 0.869 175.488 174.700 -0.136 0.000 1.113 226 T CA -0.013 62.049 62.100 -0.063 0.000 1.008 226 T CB 1.355 70.205 68.868 -0.030 0.000 1.259 226 T HN 0.463 nan 8.240 nan 0.000 0.520 227 A N 0.089 122.795 122.820 -0.189 0.000 1.969 227 A HA 0.066 4.386 4.320 0.000 0.000 0.218 227 A C 1.972 179.190 177.584 -0.612 0.000 1.169 227 A CA 1.476 53.256 52.037 -0.429 0.000 0.635 227 A CB -1.034 17.493 19.000 -0.788 0.000 0.810 227 A HN 0.877 nan 8.150 nan 0.000 0.445 228 E N 0.531 120.501 120.200 -0.384 0.000 2.051 228 E HA -0.171 4.179 4.350 0.000 0.000 0.192 228 E C 1.901 178.341 176.600 -0.267 0.000 0.991 228 E CA 1.635 57.868 56.400 -0.278 0.000 0.799 228 E CB -0.298 29.396 29.700 -0.009 0.000 0.748 228 E HN 0.755 nan 8.360 nan 0.000 0.449 229 E N 0.360 120.443 120.200 -0.195 0.000 2.085 229 E HA -0.209 4.141 4.350 0.000 0.000 0.194 229 E C 2.077 178.529 176.600 -0.246 0.000 0.994 229 E CA 1.028 57.340 56.400 -0.147 0.000 0.801 229 E CB -0.226 29.430 29.700 -0.074 0.000 0.743 229 E HN 0.278 nan 8.360 nan 0.000 0.453 230 A N 1.477 124.062 122.820 -0.392 0.000 1.858 230 A HA -0.180 4.141 4.320 0.000 0.000 0.216 230 A C 2.253 179.404 177.584 -0.721 0.000 1.190 230 A CA 1.206 52.902 52.037 -0.570 0.000 0.617 230 A CB -0.786 17.730 19.000 -0.807 0.000 0.827 230 A HN 0.129 nan 8.150 nan 0.000 0.443 231 L N -0.345 120.321 121.223 -0.928 0.000 2.042 231 L HA -0.247 4.093 4.340 0.000 0.000 0.210 231 L C 2.315 178.891 176.870 -0.490 0.000 1.076 231 L CA 1.749 56.035 54.840 -0.925 0.000 0.749 231 L CB -0.757 40.366 42.059 -1.560 0.000 0.893 231 L HN 0.518 nan 8.230 nan 0.000 0.432 232 N N -0.159 118.358 118.700 -0.305 0.000 2.223 232 N HA -0.166 4.574 4.740 0.000 0.000 0.185 232 N C 1.917 177.380 175.510 -0.079 0.000 1.016 232 N CA 0.764 53.769 53.050 -0.074 0.000 0.863 232 N CB -0.054 38.418 38.487 -0.024 0.000 0.983 232 N HN 0.314 nan 8.380 nan 0.000 0.429 233 L N 0.771 121.915 121.223 -0.132 0.000 2.072 233 L HA -0.102 4.238 4.340 0.000 0.000 0.205 233 L C 2.155 178.980 176.870 -0.075 0.000 1.079 233 L CA 0.774 55.564 54.840 -0.084 0.000 0.752 233 L CB -0.358 41.651 42.059 -0.085 0.000 0.906 233 L HN 0.199 nan 8.230 nan 0.000 0.436 234 L N -0.974 120.177 121.223 -0.118 0.000 2.017 234 L HA -0.179 4.161 4.340 0.000 0.000 0.208 234 L C 2.548 179.410 176.870 -0.013 0.000 1.073 234 L CA 0.842 55.646 54.840 -0.060 0.000 0.745 234 L CB -0.669 41.337 42.059 -0.088 0.000 0.894 234 L HN 0.061 nan 8.230 nan 0.000 0.432 235 V N 0.076 119.984 119.914 -0.009 0.000 2.392 235 V HA -0.299 3.821 4.120 0.000 0.000 0.249 235 V C 2.490 178.596 176.094 0.019 0.000 1.059 235 V CA 2.028 64.355 62.300 0.044 0.000 1.051 235 V CB -0.523 31.365 31.823 0.108 0.000 0.658 235 V HN 0.518 nan 8.190 nan 0.000 0.455 236 E N 0.220 120.420 120.200 -0.000 0.000 2.072 236 E HA -0.186 4.164 4.350 0.000 0.000 0.191 236 E C 2.247 178.837 176.600 -0.018 0.000 0.985 236 E CA 1.236 57.629 56.400 -0.012 0.000 0.801 236 E CB -0.185 29.505 29.700 -0.017 0.000 0.750 236 E HN 0.565 nan 8.360 nan 0.000 0.452 237 A N 1.157 123.974 122.820 -0.004 0.000 1.873 237 A HA -0.127 4.193 4.320 0.000 0.000 0.215 237 A C 2.160 179.748 177.584 0.007 0.000 1.186 237 A CA 1.147 53.194 52.037 0.016 0.000 0.616 237 A CB -0.610 18.413 19.000 0.038 0.000 0.823 237 A HN 0.325 nan 8.150 nan 0.000 0.442 238 I N -0.457 120.130 120.570 0.029 0.000 2.335 238 I HA -0.276 3.894 4.170 0.000 0.000 0.251 238 I C 2.548 178.663 176.117 -0.005 0.000 1.129 238 I CA 1.880 63.214 61.300 0.057 0.000 1.402 238 I CB -0.211 37.834 38.000 0.075 0.000 1.069 238 I HN 0.409 nan 8.210 nan 0.000 0.424 239 K N 1.334 121.711 120.400 -0.039 0.000 2.062 239 K HA -0.106 4.214 4.320 0.000 0.000 0.205 239 K C 2.217 178.718 176.600 -0.165 0.000 1.051 239 K CA 1.246 57.485 56.287 -0.080 0.000 0.941 239 K CB -0.056 32.412 32.500 -0.052 0.000 0.719 239 K HN 0.249 nan 8.250 nan 0.000 0.440 240 A N 0.843 123.545 122.820 -0.195 0.000 2.015 240 A HA -0.034 4.286 4.320 0.000 0.000 0.219 240 A C 2.142 179.310 177.584 -0.694 0.000 1.163 240 A CA 1.649 53.485 52.037 -0.335 0.000 0.646 240 A CB -0.498 18.363 19.000 -0.231 0.000 0.806 240 A HN 0.453 nan 8.150 nan 0.000 0.448 241 A N -1.690 120.767 122.820 -0.606 0.000 2.169 241 A HA 0.410 4.730 4.320 0.000 0.000 0.212 241 A C 1.717 178.921 177.584 -0.633 0.000 1.153 241 A CA 1.157 52.857 52.037 -0.563 0.000 0.756 241 A CB -0.839 18.160 19.000 -0.002 0.000 0.813 241 A HN 1.890 nan 8.150 nan 0.000 0.471 242 G N -1.951 106.553 108.800 -0.494 0.000 2.212 242 G HA2 -0.269 3.691 3.960 0.000 0.000 0.255 242 G HA3 -0.269 3.691 3.960 0.000 0.000 0.255 242 G C -0.087 174.436 174.900 -0.628 0.000 1.062 242 G CA 0.468 45.263 45.100 -0.509 0.000 0.815 242 G HN 0.531 nan 8.290 nan 0.000 0.497 243 Y N -0.078 120.135 120.300 -0.145 0.000 2.699 243 Y HA 0.420 4.970 4.550 0.000 0.000 0.282 243 Y C 0.626 176.500 175.900 -0.042 0.000 1.058 243 Y CA -1.064 56.962 58.100 -0.124 0.000 1.194 243 Y CB 0.350 38.717 38.460 -0.155 0.000 1.193 243 Y HN 0.301 nan 8.280 nan 0.000 0.562 244 E N 0.158 120.394 120.200 0.060 0.000 2.366 244 E HA 0.402 4.752 4.350 0.000 0.000 0.266 244 E C 1.355 178.003 176.600 0.079 0.000 1.015 244 E CA 1.087 57.523 56.400 0.060 0.000 0.906 244 E CB 0.378 30.091 29.700 0.021 0.000 0.979 244 E HN 0.523 nan 8.360 nan 0.000 0.443 245 G N 3.218 112.073 108.800 0.092 0.000 2.317 245 G HA2 -0.385 3.575 3.960 0.000 0.000 0.227 245 G HA3 -0.385 3.575 3.960 0.000 0.000 0.227 245 G C 1.046 176.017 174.900 0.119 0.000 1.042 245 G CA 0.356 45.512 45.100 0.094 0.000 0.623 245 G HN 0.480 nan 8.290 nan 0.000 0.509 246 K N -0.185 120.310 120.400 0.158 0.000 2.323 246 K HA 0.417 4.737 4.320 0.000 0.000 0.197 246 K C 0.762 177.456 176.600 0.157 0.000 1.043 246 K CA 0.436 56.844 56.287 0.200 0.000 0.997 246 K CB 0.602 33.304 32.500 0.336 0.000 0.807 246 K HN 0.426 nan 8.250 nan 0.000 0.497 247 I N 2.173 122.820 120.570 0.129 0.000 2.378 247 I HA 0.190 4.360 4.170 0.000 0.000 0.291 247 I C -0.180 175.968 176.117 0.052 0.000 0.992 247 I CA -0.863 60.479 61.300 0.070 0.000 1.154 247 I CB 1.410 39.456 38.000 0.076 0.000 1.315 247 I HN -0.130 nan 8.210 nan 0.000 0.448 248 K N 6.191 126.589 120.400 -0.004 0.000 2.245 248 K HA 0.696 5.016 4.320 0.000 0.000 0.234 248 K C -0.558 176.057 176.600 0.025 0.000 1.021 248 K CA -0.785 55.514 56.287 0.021 0.000 0.898 248 K CB 2.177 34.678 32.500 0.001 0.000 1.163 248 K HN 0.451 nan 8.250 nan 0.000 0.459 249 I N 0.387 121.016 120.570 0.097 0.000 2.693 249 I HA 0.567 4.737 4.170 0.000 0.000 0.303 249 I C -0.489 175.749 176.117 0.202 0.000 1.025 249 I CA -1.007 60.387 61.300 0.157 0.000 1.086 249 I CB 2.066 40.184 38.000 0.198 0.000 1.268 249 I HN 0.564 nan 8.210 nan 0.000 0.440 250 A N 4.524 127.496 122.820 0.254 0.000 2.549 250 A HA 0.870 5.190 4.320 0.000 0.000 0.297 250 A C -1.290 176.441 177.584 0.246 0.000 1.061 250 A CA -0.434 51.735 52.037 0.219 0.000 0.690 250 A CB 1.558 20.727 19.000 0.283 0.000 1.287 250 A HN 0.654 nan 8.150 nan 0.000 0.402 251 F N -0.253 119.704 119.950 0.012 0.000 2.629 251 F HA 0.849 5.376 4.527 -0.000 0.000 0.316 251 F C -1.019 174.673 175.800 -0.180 0.000 1.081 251 F CA -0.986 56.889 58.000 -0.208 0.000 0.954 251 F CB 1.715 40.352 39.000 -0.606 0.000 1.337 251 F HN 0.409 nan 8.300 nan 0.000 0.474 252 D N 1.231 121.651 120.400 0.034 0.000 2.462 252 D HA 0.518 5.158 4.640 0.000 0.000 0.245 252 D C 0.402 176.767 176.300 0.108 0.000 1.122 252 D CA -0.274 53.725 54.000 -0.001 0.000 0.864 252 D CB 1.862 42.666 40.800 0.007 0.000 1.098 252 D HN 0.831 nan 8.370 nan 0.000 0.541 253 A N 3.683 126.589 122.820 0.142 0.000 1.929 253 A HA 0.347 4.667 4.320 0.000 0.000 0.216 253 A C 1.536 179.200 177.584 0.133 0.000 1.176 253 A CA 1.075 53.244 52.037 0.220 0.000 0.628 253 A CB -0.609 18.514 19.000 0.204 0.000 0.816 253 A HN 1.456 nan 8.150 nan 0.000 0.444 254 A N -1.720 121.103 122.820 0.004 0.000 2.687 254 A HA -0.031 4.289 4.320 0.000 0.000 0.299 254 A C 1.592 179.061 177.584 -0.193 0.000 1.497 254 A CA 1.246 53.252 52.037 -0.050 0.000 0.751 254 A CB -2.077 16.921 19.000 -0.004 0.000 1.048 254 A HN 1.963 nan 8.150 nan 0.000 0.464 255 A N -0.213 122.420 122.820 -0.312 0.000 2.032 255 A HA -0.035 4.285 4.320 0.000 0.000 0.221 255 A C 2.373 179.585 177.584 -0.619 0.000 1.165 255 A CA 2.348 53.922 52.037 -0.772 0.000 0.645 255 A CB -0.783 17.979 19.000 -0.396 0.000 0.807 255 A HN 1.497 nan 8.150 nan 0.000 0.453 256 S N -0.654 114.867 115.700 -0.300 0.000 2.420 256 S HA -0.184 4.286 4.470 0.000 0.000 0.237 256 S C 1.831 176.293 174.600 -0.231 0.000 1.023 256 S CA 1.629 59.702 58.200 -0.211 0.000 0.991 256 S CB -0.210 62.895 63.200 -0.158 0.000 0.792 256 S HN 0.723 nan 8.310 nan 0.000 0.488 257 E N 1.121 121.133 120.200 -0.314 0.000 2.107 257 E HA -0.044 4.306 4.350 0.000 0.000 0.191 257 E C 1.188 177.515 176.600 -0.454 0.000 0.982 257 E CA 0.844 57.069 56.400 -0.292 0.000 0.809 257 E CB -0.102 29.482 29.700 -0.193 0.000 0.756 257 E HN 0.758 nan 8.360 nan 0.000 0.459 258 F N -1.311 118.400 119.950 -0.399 0.000 2.668 258 F HA 0.326 4.853 4.527 0.000 0.000 0.297 258 F C -0.285 175.458 175.800 -0.094 0.000 1.124 258 F CA -1.071 56.641 58.000 -0.480 0.000 1.353 258 F CB -0.522 38.228 39.000 -0.416 0.000 0.992 258 F HN -0.189 nan 8.300 nan 0.000 0.524 259 Y N 2.774 122.892 120.300 -0.303 0.000 2.326 259 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 259 Y C -0.333 175.421 175.900 -0.244 0.000 1.023 259 Y CA -1.293 56.565 58.100 -0.402 0.000 1.143 259 Y CB 0.781 38.914 38.460 -0.545 0.000 1.183 259 Y HN -0.103 nan 8.280 nan 0.000 0.485 260 K N 6.398 126.354 120.400 -0.739 0.000 2.264 260 K HA 0.122 4.442 4.320 0.000 0.000 0.277 260 K C 0.413 176.499 176.600 -0.857 0.000 1.067 260 K CA -0.292 55.657 56.287 -0.563 0.000 0.900 260 K CB 1.622 33.926 32.500 -0.327 0.000 1.124 260 K HN 0.866 nan 8.250 nan 0.000 0.469 261 Q N 1.272 120.750 119.800 -0.537 0.000 1.975 261 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 261 Q C 1.063 176.915 176.000 -0.245 0.000 0.990 261 Q CA 1.836 57.437 55.803 -0.336 0.000 0.845 261 Q CB -0.095 28.585 28.738 -0.098 0.000 0.913 261 Q HN 0.482 nan 8.270 nan 0.000 0.420 262 D N 0.405 120.700 120.400 -0.175 0.000 2.133 262 D HA -0.215 4.425 4.640 0.000 0.000 0.192 262 D C 1.686 177.902 176.300 -0.140 0.000 1.001 262 D CA 1.517 55.443 54.000 -0.123 0.000 0.844 262 D CB -0.209 40.531 40.800 -0.101 0.000 0.944 262 D HN 0.449 nan 8.370 nan 0.000 0.447 263 E N 0.409 120.488 120.200 -0.202 0.000 2.299 263 E HA -0.082 4.268 4.350 0.000 0.000 0.193 263 E C -0.062 176.428 176.600 -0.184 0.000 0.998 263 E CA 0.232 56.518 56.400 -0.190 0.000 0.851 263 E CB 0.143 29.700 29.700 -0.238 0.000 0.795 263 E HN 0.067 nan 8.360 nan 0.000 0.492 264 K N 0.435 120.657 120.400 -0.296 0.000 3.071 264 K HA -0.197 4.123 4.320 0.000 0.000 0.265 264 K C -0.868 175.660 176.600 -0.120 0.000 1.060 264 K CA 0.783 56.939 56.287 -0.217 0.000 0.767 264 K CB -1.141 31.356 32.500 -0.005 0.000 1.241 264 K HN 0.107 nan 8.250 nan 0.000 0.486 265 K N -0.415 119.814 120.400 -0.285 0.000 2.495 265 K HA 0.499 4.819 4.320 0.000 0.000 0.268 265 K C -0.990 175.548 176.600 -0.103 0.000 1.008 265 K CA -0.935 55.341 56.287 -0.019 0.000 0.882 265 K CB 1.241 33.783 32.500 0.069 0.000 1.443 265 K HN -0.012 nan 8.250 nan 0.000 0.447 266 Y N 0.149 120.604 120.300 0.259 0.000 2.420 266 Y HA 0.268 4.818 4.550 0.000 0.000 0.334 266 Y C -0.337 175.745 175.900 0.303 0.000 1.094 266 Y CA -0.491 57.834 58.100 0.374 0.000 1.126 266 Y CB 1.524 40.261 38.460 0.462 0.000 1.217 266 Y HN 0.459 nan 8.280 nan 0.000 0.462 267 D N 2.657 123.338 120.400 0.469 0.000 2.440 267 D HA 0.253 4.893 4.640 0.000 0.000 0.252 267 D C 0.032 176.350 176.300 0.030 0.000 1.180 267 D CA -0.215 53.898 54.000 0.187 0.000 0.894 267 D CB 0.920 41.872 40.800 0.254 0.000 1.111 267 D HN 0.585 nan 8.370 nan 0.000 0.544 268 L N 1.682 122.817 121.223 -0.147 0.000 2.549 268 L HA 0.037 4.377 4.340 0.000 0.000 0.229 268 L C 0.266 177.060 176.870 -0.126 0.000 1.158 268 L CA 0.752 55.419 54.840 -0.288 0.000 0.842 268 L CB 0.090 42.023 42.059 -0.210 0.000 0.952 268 L HN 0.251 nan 8.230 nan 0.000 0.452 269 D N -1.616 118.743 120.400 -0.069 0.000 2.892 269 D HA 0.030 4.670 4.640 0.000 0.000 0.291 269 D C 1.042 177.332 176.300 -0.015 0.000 1.341 269 D CA -0.299 53.660 54.000 -0.069 0.000 0.844 269 D CB 0.129 40.874 40.800 -0.090 0.000 1.093 269 D HN 0.320 nan 8.370 nan 0.000 0.480 270 Y N 0.105 120.388 120.300 -0.029 0.000 2.680 270 Y HA 0.100 4.650 4.550 -0.000 0.000 0.303 270 Y C 1.052 176.975 175.900 0.040 0.000 1.166 270 Y CA 0.648 58.776 58.100 0.047 0.000 1.344 270 Y CB 0.102 38.641 38.460 0.132 0.000 1.002 270 Y HN -0.195 nan 8.280 nan 0.000 0.537 271 K N -0.097 120.037 120.400 -0.443 0.000 2.402 271 K HA 0.251 4.571 4.320 0.000 0.000 0.204 271 K C 0.139 176.633 176.600 -0.176 0.000 1.056 271 K CA 0.349 56.405 56.287 -0.384 0.000 1.069 271 K CB 0.163 32.348 32.500 -0.525 0.000 0.888 271 K HN 0.315 nan 8.250 nan 0.000 0.546 280 H N 1.218 120.309 119.070 0.035 0.000 2.722 280 H HA 0.269 4.825 4.556 0.000 0.000 0.328 280 H C 0.076 175.447 175.328 0.071 0.000 1.067 280 H CA 0.145 56.227 56.048 0.058 0.000 1.447 280 H CB 0.623 30.413 29.762 0.046 0.000 1.469 280 H HN -0.009 nan 8.280 nan 0.000 0.544 281 L N 2.587 123.930 121.223 0.198 0.000 2.357 281 L HA 0.296 4.636 4.340 0.000 0.000 0.273 281 L C 1.038 178.067 176.870 0.265 0.000 1.080 281 L CA -0.786 54.155 54.840 0.169 0.000 0.803 281 L CB 1.171 43.285 42.059 0.093 0.000 1.174 281 L HN 0.740 nan 8.230 nan 0.000 0.443 282 T N -1.326 113.348 114.554 0.201 0.000 2.814 282 T HA 0.246 4.596 4.350 0.000 0.000 0.284 282 T C 1.287 176.157 174.700 0.284 0.000 0.998 282 T CA -0.098 62.146 62.100 0.239 0.000 0.935 282 T CB 1.242 70.194 68.868 0.140 0.000 1.167 282 T HN 0.662 nan 8.240 nan 0.000 0.545 283 G N -0.636 108.333 108.800 0.281 0.000 2.446 283 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 283 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 283 G C 1.331 176.243 174.900 0.020 0.000 1.168 283 G CA 1.008 46.203 45.100 0.158 0.000 0.771 283 G HN 0.924 nan 8.290 nan 0.000 0.551 284 E N 0.086 120.299 120.200 0.022 0.000 2.072 284 E HA -0.139 4.211 4.350 0.000 0.000 0.191 284 E C 2.399 179.010 176.600 0.018 0.000 0.985 284 E CA 0.882 57.290 56.400 0.013 0.000 0.801 284 E CB 0.011 29.723 29.700 0.020 0.000 0.750 284 E HN 0.120 nan 8.360 nan 0.000 0.452 285 K N 0.598 121.009 120.400 0.019 0.000 2.097 285 K HA -0.163 4.157 4.320 0.000 0.000 0.206 285 K C 2.216 178.755 176.600 -0.102 0.000 1.049 285 K CA 0.625 56.900 56.287 -0.021 0.000 0.933 285 K CB -0.557 31.946 32.500 0.005 0.000 0.717 285 K HN 0.217 nan 8.250 nan 0.000 0.442 286 L N 1.959 123.119 121.223 -0.105 0.000 2.093 286 L HA -0.113 4.227 4.340 0.000 0.000 0.208 286 L C 2.328 178.900 176.870 -0.497 0.000 1.085 286 L CA 1.773 56.408 54.840 -0.342 0.000 0.755 286 L CB -0.416 41.443 42.059 -0.333 0.000 0.904 286 L HN 0.081 nan 8.230 nan 0.000 0.435 287 K N -0.285 120.074 120.400 -0.069 0.000 2.026 287 K HA -0.220 4.100 4.320 0.000 0.000 0.208 287 K C 1.910 178.523 176.600 0.022 0.000 1.048 287 K CA 1.929 58.296 56.287 0.134 0.000 0.929 287 K CB -0.183 32.477 32.500 0.267 0.000 0.713 287 K HN 0.487 nan 8.250 nan 0.000 0.439 288 E N 0.159 120.335 120.200 -0.040 0.000 2.130 288 E HA -0.191 4.159 4.350 0.000 0.000 0.196 288 E C 1.975 178.463 176.600 -0.186 0.000 0.998 288 E CA 1.521 57.887 56.400 -0.058 0.000 0.806 288 E CB -0.030 29.637 29.700 -0.055 0.000 0.738 288 E HN 0.137 nan 8.360 nan 0.000 0.459 289 V N 0.652 120.330 119.914 -0.392 0.000 2.407 289 V HA -0.255 3.865 4.120 0.000 0.000 0.248 289 V C 1.851 177.399 176.094 -0.909 0.000 1.055 289 V CA 1.673 63.550 62.300 -0.705 0.000 1.049 289 V CB -0.602 30.703 31.823 -0.862 0.000 0.662 289 V HN 0.243 nan 8.190 nan 0.000 0.455 290 Y N 0.893 120.886 120.300 -0.513 0.000 2.200 290 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 290 Y C 2.545 178.510 175.900 0.109 0.000 1.137 290 Y CA 1.123 59.105 58.100 -0.196 0.000 1.163 290 Y CB -0.729 37.667 38.460 -0.106 0.000 0.988 290 Y HN 0.336 nan 8.280 nan 0.000 0.518 291 E N -0.550 119.823 120.200 0.290 0.000 2.204 291 E HA -0.146 4.204 4.350 0.000 0.000 0.195 291 E C 2.468 179.166 176.600 0.164 0.000 0.990 291 E CA 0.838 57.392 56.400 0.257 0.000 0.821 291 E CB -0.417 29.402 29.700 0.198 0.000 0.750 291 E HN 0.566 nan 8.360 nan 0.000 0.477 292 G N 0.782 109.608 108.800 0.043 0.000 2.402 292 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 292 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 292 G C 0.947 175.982 174.900 0.225 0.000 1.162 292 G CA 0.282 45.405 45.100 0.039 0.000 0.777 292 G HN 0.221 nan 8.290 nan 0.000 0.539 293 W N 0.776 122.229 121.300 0.256 0.000 2.467 293 W HA 0.199 4.859 4.660 -0.000 0.000 0.275 293 W C 2.309 179.051 176.519 0.372 0.000 1.239 293 W CA 0.003 57.567 57.345 0.365 0.000 1.266 293 W CB -0.964 28.724 29.460 0.381 0.000 1.112 293 W HN 0.168 nan 8.180 nan 0.000 0.576 294 L N 0.292 121.825 121.223 0.516 0.000 2.275 294 L HA -0.164 4.176 4.340 0.000 0.000 0.215 294 L C 2.219 179.242 176.870 0.254 0.000 1.119 294 L CA 1.207 56.272 54.840 0.375 0.000 0.790 294 L CB -0.519 41.720 42.059 0.301 0.000 0.919 294 L HN -0.065 nan 8.230 nan 0.000 0.443 295 K N -0.069 120.458 120.400 0.212 0.000 2.128 295 K HA -0.028 4.292 4.320 0.000 0.000 0.202 295 K C 2.033 178.666 176.600 0.056 0.000 1.050 295 K CA 0.650 57.008 56.287 0.117 0.000 0.966 295 K CB 0.106 32.658 32.500 0.087 0.000 0.759 295 K HN 0.172 nan 8.250 nan 0.000 0.454 296 K N -0.121 120.291 120.400 0.019 0.000 2.155 296 K HA -0.019 4.301 4.320 0.000 0.000 0.203 296 K C 0.098 176.404 176.600 -0.489 0.000 1.052 296 K CA 0.998 57.113 56.287 -0.288 0.000 0.948 296 K CB 0.166 32.369 32.500 -0.495 0.000 0.728 296 K HN 0.046 nan 8.250 nan 0.000 0.448 297 Y N -0.125 120.268 120.300 0.155 0.000 2.562 297 Y HA 0.254 4.804 4.550 0.000 0.000 0.343 297 Y C -2.300 173.687 175.900 0.146 0.000 1.025 297 Y CA -3.103 55.074 58.100 0.127 0.000 1.082 297 Y CB 0.988 39.518 38.460 0.116 0.000 1.264 297 Y HN -0.134 nan 8.280 nan 0.000 0.478 298 P HA 0.243 nan 4.420 nan 0.000 0.231 298 P C -0.711 176.723 177.300 0.223 0.000 1.811 298 P CA 0.446 63.671 63.100 0.208 0.000 1.051 298 P CB -0.404 31.390 31.700 0.156 0.000 1.951 299 I N 3.571 124.302 120.570 0.268 0.000 2.315 299 I HA 0.250 4.420 4.170 0.000 0.000 0.291 299 I C 1.842 178.083 176.117 0.206 0.000 1.006 299 I CA -0.626 60.837 61.300 0.272 0.000 1.265 299 I CB 1.487 39.721 38.000 0.388 0.000 1.387 299 I HN 0.161 nan 8.210 nan 0.000 0.475 300 I N 1.631 122.309 120.570 0.179 0.000 4.082 300 I HA 0.344 4.514 4.170 0.000 0.000 0.337 300 I C 0.414 176.651 176.117 0.200 0.000 1.352 300 I CA 0.113 61.531 61.300 0.197 0.000 1.097 300 I CB 0.669 38.811 38.000 0.235 0.000 1.048 300 I HN 0.453 nan 8.210 nan 0.000 0.393 301 S N 0.550 116.322 115.700 0.120 0.000 2.535 301 S HA 0.687 5.157 4.470 0.000 0.000 0.272 301 S C -1.199 173.278 174.600 -0.206 0.000 1.149 301 S CA -0.401 57.813 58.200 0.024 0.000 0.888 301 S CB 2.203 65.468 63.200 0.108 0.000 1.110 301 S HN 0.042 nan 8.310 nan 0.000 0.463 302 V N 4.061 123.798 119.914 -0.295 0.000 2.525 302 V HA 0.534 4.654 4.120 0.000 0.000 0.299 302 V C -0.242 175.617 176.094 -0.391 0.000 1.034 302 V CA -0.653 61.284 62.300 -0.605 0.000 0.863 302 V CB 1.522 33.024 31.823 -0.536 0.000 0.999 302 V HN 0.900 nan 8.190 nan 0.000 0.423 303 E N 3.249 123.211 120.200 -0.397 0.000 2.191 303 E HA 0.324 4.674 4.350 0.000 0.000 0.278 303 E C -0.636 175.859 176.600 -0.176 0.000 0.972 303 E CA -0.552 55.723 56.400 -0.208 0.000 0.804 303 E CB 1.010 30.619 29.700 -0.152 0.000 1.110 303 E HN 0.724 nan 8.360 nan 0.000 0.394 304 D N 4.351 124.726 120.400 -0.042 0.000 2.740 304 D HA -0.149 4.491 4.640 0.000 0.000 0.231 304 D C -1.767 174.389 176.300 -0.239 0.000 1.194 304 D CA 0.396 54.410 54.000 0.024 0.000 0.673 304 D CB -0.421 40.386 40.800 0.011 0.000 0.995 304 D HN 0.469 nan 8.370 nan 0.000 0.411 305 P HA -0.108 nan 4.420 nan 0.000 0.220 305 P C 0.424 176.959 177.300 -1.274 0.000 1.148 305 P CA 1.099 63.529 63.100 -1.117 0.000 0.803 305 P CB 0.259 30.953 31.700 -1.676 0.000 0.782 306 F N -1.016 118.564 119.950 -0.618 0.000 2.691 306 F HA 0.381 4.908 4.527 -0.000 0.000 0.334 306 F C 0.677 176.479 175.800 0.002 0.000 1.107 306 F CA -1.396 56.399 58.000 -0.341 0.000 0.991 306 F CB -0.307 38.427 39.000 -0.444 0.000 1.400 306 F HN -0.367 nan 8.300 nan 0.000 0.503 307 D N 0.642 121.181 120.400 0.233 0.000 2.449 307 D HA -0.045 4.595 4.640 0.000 0.000 0.236 307 D C 1.072 177.342 176.300 -0.049 0.000 1.149 307 D CA 0.511 54.440 54.000 -0.118 0.000 0.878 307 D CB 0.896 41.261 40.800 -0.725 0.000 1.198 307 D HN 0.600 nan 8.370 nan 0.000 0.446 308 Q N 1.034 120.744 119.800 -0.149 0.000 2.217 308 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 308 Q C -0.014 175.810 176.000 -0.294 0.000 0.988 308 Q CA 1.722 57.399 55.803 -0.210 0.000 0.878 308 Q CB 0.186 28.785 28.738 -0.233 0.000 0.909 308 Q HN 0.506 nan 8.270 nan 0.000 0.424 309 D N -0.321 119.943 120.400 -0.227 0.000 2.535 309 D HA 0.048 4.688 4.640 0.000 0.000 0.229 309 D C -0.835 175.414 176.300 -0.086 0.000 1.238 309 D CA 0.026 53.942 54.000 -0.140 0.000 0.824 309 D CB 0.407 41.229 40.800 0.036 0.000 1.045 309 D HN 0.103 nan 8.370 nan 0.000 0.500 310 D N 0.050 120.364 120.400 -0.143 0.000 2.741 310 D HA 0.062 4.702 4.640 0.000 0.000 0.233 310 D C 0.748 177.097 176.300 0.082 0.000 1.160 310 D CA -0.450 53.552 54.000 0.004 0.000 1.003 310 D CB -0.492 40.311 40.800 0.004 0.000 1.064 310 D HN -0.043 nan 8.370 nan 0.000 0.503 311 F N 1.096 121.101 119.950 0.092 0.000 2.269 311 F HA -0.090 4.437 4.527 -0.000 0.000 0.301 311 F C 2.481 178.344 175.800 0.105 0.000 1.082 311 F CA 0.857 58.916 58.000 0.099 0.000 1.360 311 F CB -0.236 38.783 39.000 0.032 0.000 1.041 311 F HN 0.368 nan 8.300 nan 0.000 0.512 312 A N -0.417 122.528 122.820 0.208 0.000 1.877 312 A HA -0.191 4.129 4.320 0.000 0.000 0.216 312 A C 2.395 179.963 177.584 -0.027 0.000 1.186 312 A CA 2.192 54.285 52.037 0.094 0.000 0.620 312 A CB -1.091 17.946 19.000 0.061 0.000 0.822 312 A HN 0.304 nan 8.150 nan 0.000 0.443 313 S N -0.961 114.619 115.700 -0.200 0.000 2.383 313 S HA -0.064 4.406 4.470 0.000 0.000 0.227 313 S C 1.611 175.826 174.600 -0.641 0.000 1.026 313 S CA 1.296 59.052 58.200 -0.739 0.000 0.981 313 S CB -0.528 61.791 63.200 -1.469 0.000 0.818 313 S HN 0.527 nan 8.310 nan 0.000 0.472 314 F N 2.176 121.975 119.950 -0.251 0.000 2.051 314 F HA -0.150 4.377 4.527 0.000 0.000 0.296 314 F C 2.853 178.725 175.800 0.120 0.000 1.122 314 F CA 1.378 59.424 58.000 0.077 0.000 1.201 314 F CB -0.761 38.275 39.000 0.060 0.000 0.978 314 F HN 0.091 nan 8.300 nan 0.000 0.472 315 S N 0.169 116.037 115.700 0.280 0.000 2.359 315 S HA -0.303 4.167 4.470 0.000 0.000 0.223 315 S C 2.313 176.992 174.600 0.132 0.000 1.039 315 S CA 1.302 59.618 58.200 0.195 0.000 1.042 315 S CB -0.989 62.311 63.200 0.166 0.000 0.915 315 S HN 0.414 nan 8.310 nan 0.000 0.439 316 A N 1.084 123.959 122.820 0.091 0.000 1.892 316 A HA -0.154 4.166 4.320 0.000 0.000 0.218 316 A C 1.953 179.622 177.584 0.142 0.000 1.188 316 A CA 1.889 53.972 52.037 0.078 0.000 0.631 316 A CB -0.994 18.021 19.000 0.026 0.000 0.822 316 A HN 0.485 nan 8.150 nan 0.000 0.447 317 F N 1.263 121.223 119.950 0.018 0.000 2.102 317 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 317 F C 2.489 178.326 175.800 0.062 0.000 1.105 317 F CA 2.288 60.343 58.000 0.092 0.000 1.239 317 F CB -0.802 38.341 39.000 0.239 0.000 0.991 317 F HN 0.202 nan 8.300 nan 0.000 0.474 318 T N 0.584 115.157 114.554 0.032 0.000 2.915 318 T HA -0.155 4.195 4.350 0.000 0.000 0.269 318 T C 2.072 176.730 174.700 -0.068 0.000 1.071 318 T CA 1.068 63.117 62.100 -0.086 0.000 1.132 318 T CB -0.219 68.672 68.868 0.038 0.000 0.878 318 T HN 0.049 nan 8.240 nan 0.000 0.479 319 K N 1.123 121.522 120.400 -0.002 0.000 2.097 319 K HA -0.094 4.226 4.320 0.000 0.000 0.205 319 K C 1.338 177.923 176.600 -0.026 0.000 1.050 319 K CA 1.309 57.599 56.287 0.005 0.000 0.938 319 K CB -0.229 32.292 32.500 0.036 0.000 0.718 319 K HN 0.307 nan 8.250 nan 0.000 0.442 320 D N -0.077 120.295 120.400 -0.047 0.000 2.191 320 D HA -0.106 4.534 4.640 0.000 0.000 0.221 320 D C 1.532 177.760 176.300 -0.119 0.000 1.006 320 D CA 1.589 55.556 54.000 -0.055 0.000 0.910 320 D CB -0.417 40.379 40.800 -0.008 0.000 1.031 320 D HN 0.103 nan 8.370 nan 0.000 0.447 321 V N -0.544 119.217 119.914 -0.255 0.000 3.602 321 V HA 0.346 4.466 4.120 0.000 0.000 0.289 321 V C 1.678 177.615 176.094 -0.262 0.000 1.265 321 V CA 0.650 62.786 62.300 -0.274 0.000 1.202 321 V CB -0.497 31.077 31.823 -0.416 0.000 1.012 321 V HN 0.119 nan 8.190 nan 0.000 0.431 322 G N 2.514 111.191 108.800 -0.206 0.000 2.587 322 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 322 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 322 G C 1.352 176.189 174.900 -0.104 0.000 1.240 322 G CA 1.145 46.154 45.100 -0.151 0.000 0.794 322 G HN 0.729 nan 8.290 nan 0.000 0.580 323 E N 0.743 120.901 120.200 -0.071 0.000 2.511 323 E HA 0.013 4.363 4.350 0.000 0.000 0.196 323 E C 1.877 178.451 176.600 -0.044 0.000 1.066 323 E CA 0.869 57.237 56.400 -0.052 0.000 0.871 323 E CB 0.097 29.771 29.700 -0.043 0.000 0.863 323 E HN 0.587 nan 8.360 nan 0.000 0.520 324 K N 0.111 120.482 120.400 -0.048 0.000 2.306 324 K HA 0.098 4.418 4.320 0.000 0.000 0.200 324 K C -0.001 176.595 176.600 -0.008 0.000 1.083 324 K CA 0.695 56.969 56.287 -0.021 0.000 0.959 324 K CB 0.674 33.166 32.500 -0.012 0.000 0.994 324 K HN -0.033 nan 8.250 nan 0.000 0.492 325 T N 0.677 115.203 114.554 -0.046 0.000 2.885 325 T HA 0.182 4.532 4.350 0.000 0.000 0.285 325 T C -1.190 173.469 174.700 -0.069 0.000 1.019 325 T CA -0.581 61.502 62.100 -0.029 0.000 1.010 325 T CB 2.039 70.875 68.868 -0.053 0.000 1.022 325 T HN 0.080 nan 8.240 nan 0.000 0.466 326 Q N 1.628 121.420 119.800 -0.014 0.000 2.288 326 Q HA 0.488 4.828 4.340 0.000 0.000 0.254 326 Q C -1.330 174.609 176.000 -0.102 0.000 0.932 326 Q CA -0.444 55.329 55.803 -0.051 0.000 0.902 326 Q CB 0.710 29.472 28.738 0.041 0.000 1.203 326 Q HN 0.434 nan 8.270 nan 0.000 0.415 327 V N 6.623 126.450 119.914 -0.144 0.000 2.304 327 V HA 0.341 4.461 4.120 0.000 0.000 0.278 327 V C -0.173 175.834 176.094 -0.146 0.000 1.018 327 V CA -0.487 61.751 62.300 -0.104 0.000 0.814 327 V CB 0.920 32.710 31.823 -0.056 0.000 1.021 327 V HN 0.719 nan 8.190 nan 0.000 0.440 328 I N 3.620 124.117 120.570 -0.122 0.000 2.396 328 I HA 0.551 4.721 4.170 0.000 0.000 0.292 328 I C 0.971 177.065 176.117 -0.037 0.000 0.999 328 I CA -0.093 61.130 61.300 -0.129 0.000 1.310 328 I CB 1.513 39.426 38.000 -0.146 0.000 1.404 328 I HN 0.650 nan 8.210 nan 0.000 0.496 329 G N 3.467 112.229 108.800 -0.064 0.000 2.384 329 G HA2 0.280 4.240 3.960 0.000 0.000 0.316 329 G HA3 0.280 4.240 3.960 0.000 0.000 0.316 329 G C -0.381 174.502 174.900 -0.028 0.000 1.160 329 G CA -0.218 44.859 45.100 -0.037 0.000 0.936 329 G HN 0.668 nan 8.290 nan 0.000 0.455 330 D N 1.547 121.932 120.400 -0.024 0.000 3.094 330 D HA -0.024 4.616 4.640 0.000 0.000 0.267 330 D C 1.406 177.696 176.300 -0.016 0.000 1.542 330 D CA 0.219 54.208 54.000 -0.019 0.000 1.157 330 D CB 0.304 41.092 40.800 -0.020 0.000 1.098 330 D HN 0.179 nan 8.370 nan 0.000 0.340 331 D N 0.417 120.801 120.400 -0.026 0.000 2.263 331 D HA -0.075 4.565 4.640 0.000 0.000 0.208 331 D C 1.849 178.121 176.300 -0.046 0.000 0.971 331 D CA 0.311 54.291 54.000 -0.033 0.000 0.867 331 D CB -0.052 40.705 40.800 -0.070 0.000 0.929 331 D HN 0.347 nan 8.370 nan 0.000 0.492 332 I N -0.372 120.126 120.570 -0.121 0.000 3.059 332 I HA -0.056 4.114 4.170 0.000 0.000 0.270 332 I C 1.224 177.275 176.117 -0.110 0.000 1.238 332 I CA 0.578 61.740 61.300 -0.230 0.000 1.478 332 I CB 0.290 37.913 38.000 -0.629 0.000 1.097 332 I HN -0.070 nan 8.210 nan 0.000 0.455 333 L N -0.307 120.887 121.223 -0.049 0.000 2.653 333 L HA 0.165 4.505 4.340 0.000 0.000 0.230 333 L C 1.244 178.082 176.870 -0.054 0.000 1.055 333 L CA 0.334 55.150 54.840 -0.040 0.000 0.880 333 L CB 0.281 42.356 42.059 0.026 0.000 1.195 333 L HN 0.078 nan 8.230 nan 0.000 0.492 334 V N -0.677 119.241 119.914 0.007 0.000 5.359 334 V HA -0.328 3.792 4.120 0.000 0.000 0.278 334 V C 0.445 176.524 176.094 -0.024 0.000 0.622 334 V CA 0.658 62.966 62.300 0.014 0.000 0.649 334 V CB -3.415 28.452 31.823 0.073 0.000 0.408 334 V HN 0.647 nan 8.190 nan 0.000 0.918 335 T N -0.593 113.954 114.554 -0.011 0.000 3.639 335 T HA -0.257 4.093 4.350 0.000 0.000 0.386 335 T C 0.191 174.875 174.700 -0.026 0.000 0.764 335 T CA 1.565 63.661 62.100 -0.006 0.000 1.954 335 T CB -1.564 67.308 68.868 0.008 0.000 1.755 335 T HN 1.480 nan 8.240 nan 0.000 0.715 336 N N 0.688 119.352 118.700 -0.059 0.000 2.399 336 N HA 0.292 5.032 4.740 0.000 0.000 0.280 336 N C 1.092 176.566 175.510 -0.060 0.000 1.008 336 N CA -0.915 52.093 53.050 -0.070 0.000 0.894 336 N CB 0.875 39.270 38.487 -0.153 0.000 1.273 336 N HN -0.045 nan 8.380 nan 0.000 0.486 337 I N 3.324 123.880 120.570 -0.024 0.000 2.087 337 I HA -0.314 3.856 4.170 0.000 0.000 0.240 337 I C 2.070 178.175 176.117 -0.020 0.000 1.054 337 I CA 1.355 62.640 61.300 -0.026 0.000 1.311 337 I CB -0.743 37.255 38.000 -0.002 0.000 1.024 337 I HN 0.629 nan 8.210 nan 0.000 0.402 338 L N -0.262 120.988 121.223 0.046 0.000 2.191 338 L HA -0.176 4.164 4.340 0.000 0.000 0.212 338 L C 2.733 179.627 176.870 0.039 0.000 1.103 338 L CA 0.882 55.802 54.840 0.132 0.000 0.769 338 L CB -0.556 41.718 42.059 0.358 0.000 0.908 338 L HN 0.242 nan 8.230 nan 0.000 0.438 339 R N 0.163 120.575 120.500 -0.145 0.000 2.093 339 R HA 0.011 4.351 4.340 0.000 0.000 0.224 339 R C 2.168 178.403 176.300 -0.108 0.000 1.101 339 R CA 1.111 57.041 56.100 -0.284 0.000 0.979 339 R CB -0.481 29.581 30.300 -0.396 0.000 0.877 339 R HN 0.380 nan 8.270 nan 0.000 0.441 340 I N 1.043 121.553 120.570 -0.100 0.000 2.142 340 I HA -0.245 3.925 4.170 0.000 0.000 0.240 340 I C 2.115 178.108 176.117 -0.206 0.000 1.078 340 I CA 1.388 62.602 61.300 -0.142 0.000 1.343 340 I CB -0.381 37.510 38.000 -0.182 0.000 1.046 340 I HN 0.186 nan 8.210 nan 0.000 0.405 341 E N 0.811 120.921 120.200 -0.151 0.000 2.130 341 E HA -0.304 4.046 4.350 0.000 0.000 0.196 341 E C 2.147 178.690 176.600 -0.095 0.000 0.998 341 E CA 1.387 57.708 56.400 -0.133 0.000 0.806 341 E CB -0.116 29.541 29.700 -0.072 0.000 0.738 341 E HN 0.384 nan 8.360 nan 0.000 0.459 342 K N 0.628 120.989 120.400 -0.065 0.000 2.057 342 K HA -0.076 4.244 4.320 0.000 0.000 0.206 342 K C 2.108 178.678 176.600 -0.050 0.000 1.050 342 K CA 1.028 57.263 56.287 -0.087 0.000 0.935 342 K CB -0.062 32.357 32.500 -0.134 0.000 0.715 342 K HN 0.071 nan 8.250 nan 0.000 0.439 343 A N 1.050 123.915 122.820 0.075 0.000 2.019 343 A HA -0.084 4.236 4.320 0.000 0.000 0.219 343 A C 2.003 179.770 177.584 0.305 0.000 1.164 343 A CA 1.076 53.294 52.037 0.302 0.000 0.644 343 A CB -0.421 18.864 19.000 0.476 0.000 0.805 343 A HN 0.308 nan 8.150 nan 0.000 0.449 344 L N -0.266 120.979 121.223 0.037 0.000 2.068 344 L HA -0.157 4.183 4.340 0.000 0.000 0.204 344 L C 2.618 179.519 176.870 0.051 0.000 1.076 344 L CA 1.713 56.545 54.840 -0.013 0.000 0.753 344 L CB -0.383 41.499 42.059 -0.296 0.000 0.910 344 L HN 0.554 nan 8.230 nan 0.000 0.439 345 K N -0.962 119.439 120.400 0.001 0.000 2.283 345 K HA -0.122 4.198 4.320 0.000 0.000 0.202 345 K C 0.672 177.290 176.600 0.030 0.000 1.048 345 K CA 1.431 57.719 56.287 0.003 0.000 0.948 345 K CB -0.119 32.363 32.500 -0.029 0.000 0.742 345 K HN 0.178 nan 8.250 nan 0.000 0.458 346 D N 0.908 121.342 120.400 0.056 0.000 2.349 346 D HA 0.044 4.684 4.640 0.000 0.000 0.214 346 D C -0.232 176.166 176.300 0.164 0.000 1.063 346 D CA 0.173 54.225 54.000 0.086 0.000 0.847 346 D CB 0.375 41.209 40.800 0.056 0.000 0.933 346 D HN 0.054 nan 8.370 nan 0.000 0.513 347 K N -0.186 120.336 120.400 0.203 0.000 3.071 347 K HA -0.224 4.096 4.320 0.000 0.000 0.265 347 K C 0.986 177.732 176.600 0.244 0.000 1.060 347 K CA 0.654 57.078 56.287 0.228 0.000 0.767 347 K CB -1.942 30.648 32.500 0.150 0.000 1.241 347 K HN 0.266 nan 8.250 nan 0.000 0.486 348 A N -0.657 122.352 122.820 0.315 0.000 1.873 348 A HA -0.069 4.251 4.320 0.000 0.000 0.215 348 A C 1.339 179.066 177.584 0.237 0.000 1.186 348 A CA 1.519 53.747 52.037 0.318 0.000 0.616 348 A CB 0.066 19.265 19.000 0.332 0.000 0.823 348 A HN 0.567 nan 8.150 nan 0.000 0.442 349 C N -2.395 116.922 119.300 0.029 0.000 3.157 349 C HA 0.610 5.070 4.460 0.000 0.000 0.368 349 C C 0.692 175.194 174.990 -0.814 0.000 1.623 349 C CA 0.014 58.807 59.018 -0.374 0.000 1.530 349 C CB 1.347 28.649 27.740 -0.730 0.000 2.152 349 C HN 0.733 nan 8.230 nan 0.000 0.456 350 N N -1.080 116.995 118.700 -1.042 0.000 2.081 350 N HA 0.185 4.925 4.740 0.000 0.000 0.230 350 N C -0.816 174.181 175.510 -0.856 0.000 1.351 350 N CA 0.018 52.452 53.050 -1.027 0.000 0.840 350 N CB 0.141 38.397 38.487 -0.384 0.000 1.189 350 N HN 0.733 nan 8.380 nan 0.000 0.503 351 C N 0.619 119.400 119.300 -0.865 0.000 2.985 351 C HA 0.731 5.191 4.460 0.000 0.000 0.332 351 C C -1.602 173.280 174.990 -0.180 0.000 1.164 351 C CA -1.090 57.723 59.018 -0.342 0.000 1.347 351 C CB 0.372 27.972 27.740 -0.233 0.000 1.764 351 C HN 0.389 nan 8.230 nan 0.000 0.489 352 L N 4.878 126.157 121.223 0.093 0.000 2.322 352 L HA 0.799 5.139 4.340 0.000 0.000 0.279 352 L C -0.826 176.061 176.870 0.028 0.000 1.036 352 L CA -0.244 54.687 54.840 0.151 0.000 0.807 352 L CB 1.481 43.682 42.059 0.238 0.000 1.226 352 L HN 0.720 nan 8.230 nan 0.000 0.433 353 L N 5.452 126.681 121.223 0.011 0.000 2.264 353 L HA 0.464 4.804 4.340 0.000 0.000 0.287 353 L C -1.031 175.840 176.870 0.002 0.000 1.039 353 L CA -0.225 54.602 54.840 -0.022 0.000 0.829 353 L CB 0.987 43.024 42.059 -0.036 0.000 1.211 353 L HN 0.680 nan 8.230 nan 0.000 0.427 354 L N 5.999 127.223 121.223 0.001 0.000 2.281 354 L HA 0.416 4.756 4.340 0.000 0.000 0.285 354 L C -0.557 176.324 176.870 0.019 0.000 1.074 354 L CA 0.265 55.114 54.840 0.015 0.000 0.817 354 L CB 0.273 42.342 42.059 0.016 0.000 1.168 354 L HN 0.552 nan 8.230 nan 0.000 0.434 355 K N 4.660 125.074 120.400 0.023 0.000 2.572 355 K HA 0.240 4.560 4.320 0.000 0.000 0.244 355 K C 0.965 177.587 176.600 0.036 0.000 0.965 355 K CA -0.349 55.953 56.287 0.026 0.000 0.943 355 K CB 1.757 34.263 32.500 0.011 0.000 1.154 355 K HN 0.560 nan 8.250 nan 0.000 0.447 356 V N 0.330 120.279 119.914 0.058 0.000 2.282 356 V HA -0.344 3.776 4.120 0.000 0.000 0.249 356 V C 1.832 177.945 176.094 0.033 0.000 1.057 356 V CA 2.092 64.430 62.300 0.063 0.000 1.032 356 V CB -0.604 31.289 31.823 0.116 0.000 0.645 356 V HN 0.836 nan 8.190 nan 0.000 0.447 357 N N 0.757 119.472 118.700 0.024 0.000 2.381 357 N HA -0.250 4.490 4.740 0.000 0.000 0.182 357 N C 1.892 177.410 175.510 0.013 0.000 1.025 357 N CA 1.955 55.010 53.050 0.009 0.000 0.888 357 N CB -0.575 37.914 38.487 0.003 0.000 0.965 357 N HN 0.770 nan 8.380 nan 0.000 0.438 358 Q N -0.560 119.251 119.800 0.017 0.000 2.230 358 Q HA 0.033 4.373 4.340 0.000 0.000 0.202 358 Q C 1.393 177.405 176.000 0.020 0.000 0.963 358 Q CA 0.779 56.594 55.803 0.020 0.000 0.866 358 Q CB 0.054 28.803 28.738 0.019 0.000 0.931 358 Q HN 0.374 nan 8.270 nan 0.000 0.452 359 I N -1.835 118.746 120.570 0.019 0.000 3.526 359 I HA 0.223 4.393 4.170 0.000 0.000 0.294 359 I C 1.204 177.334 176.117 0.020 0.000 1.229 359 I CA 1.441 62.753 61.300 0.020 0.000 1.408 359 I CB 0.793 38.805 38.000 0.020 0.000 1.127 359 I HN 0.290 nan 8.210 nan 0.000 0.439 360 G N 0.211 109.018 108.800 0.012 0.000 2.238 360 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 360 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 360 G C 0.404 175.295 174.900 -0.014 0.000 0.996 360 G CA 0.321 45.421 45.100 0.000 0.000 0.632 360 G HN 0.916 nan 8.290 nan 0.000 0.503 361 S N -1.592 114.104 115.700 -0.008 0.000 2.596 361 S HA 0.702 5.172 4.470 0.000 0.000 0.270 361 S C 0.741 175.344 174.600 0.005 0.000 1.155 361 S CA 0.114 58.304 58.200 -0.018 0.000 0.827 361 S CB 1.861 65.045 63.200 -0.026 0.000 1.130 361 S HN 0.820 nan 8.310 nan 0.000 0.467 362 V N 1.308 121.227 119.914 0.008 0.000 2.323 362 V HA -0.116 4.004 4.120 0.000 0.000 0.244 362 V C 2.696 178.815 176.094 0.041 0.000 1.041 362 V CA 2.545 64.881 62.300 0.059 0.000 1.025 362 V CB -1.427 30.446 31.823 0.084 0.000 0.656 362 V HN 1.027 nan 8.190 nan 0.000 0.451 363 T N -0.095 114.467 114.554 0.013 0.000 2.652 363 T HA -0.241 4.109 4.350 0.000 0.000 0.267 363 T C 1.814 176.515 174.700 0.001 0.000 1.039 363 T CA 1.921 64.020 62.100 -0.002 0.000 1.153 363 T CB -0.296 68.562 68.868 -0.017 0.000 0.863 363 T HN 0.584 nan 8.240 nan 0.000 0.428 364 E N 0.877 121.078 120.200 0.001 0.000 2.153 364 E HA -0.065 4.285 4.350 0.000 0.000 0.194 364 E C 2.509 179.117 176.600 0.014 0.000 0.988 364 E CA 0.909 57.313 56.400 0.007 0.000 0.811 364 E CB -0.202 29.504 29.700 0.011 0.000 0.746 364 E HN 0.490 nan 8.360 nan 0.000 0.466 365 A N 1.117 123.952 122.820 0.025 0.000 1.898 365 A HA -0.148 4.172 4.320 0.000 0.000 0.216 365 A C 2.154 179.753 177.584 0.025 0.000 1.181 365 A CA 0.932 52.990 52.037 0.035 0.000 0.620 365 A CB -0.475 18.564 19.000 0.065 0.000 0.819 365 A HN 0.121 nan 8.150 nan 0.000 0.442 366 I N 0.386 120.969 120.570 0.021 0.000 2.179 366 I HA -0.302 3.868 4.170 0.000 0.000 0.242 366 I C 2.630 178.744 176.117 -0.006 0.000 1.088 366 I CA 1.905 63.208 61.300 0.005 0.000 1.357 366 I CB -0.547 37.450 38.000 -0.006 0.000 1.051 366 I HN 0.646 nan 8.210 nan 0.000 0.409 367 E N 1.837 122.032 120.200 -0.008 0.000 2.204 367 E HA -0.178 4.172 4.350 0.000 0.000 0.194 367 E C 2.139 178.728 176.600 -0.018 0.000 0.989 367 E CA 1.174 57.565 56.400 -0.015 0.000 0.824 367 E CB -0.279 29.413 29.700 -0.014 0.000 0.756 367 E HN 0.457 nan 8.360 nan 0.000 0.477 368 A N 1.175 123.989 122.820 -0.011 0.000 1.898 368 A HA -0.130 4.190 4.320 0.000 0.000 0.216 368 A C 2.428 180.005 177.584 -0.013 0.000 1.181 368 A CA 1.163 53.191 52.037 -0.015 0.000 0.620 368 A CB -1.035 17.964 19.000 -0.003 0.000 0.819 368 A HN 0.564 nan 8.150 nan 0.000 0.442 369 C N -0.433 118.866 119.300 -0.001 0.000 2.453 369 C HA 0.026 4.486 4.460 0.000 0.000 0.277 369 C C 2.614 177.602 174.990 -0.004 0.000 1.262 369 C CA 1.057 60.078 59.018 0.005 0.000 1.718 369 C CB -1.538 26.205 27.740 0.005 0.000 2.031 369 C HN 0.578 nan 8.230 nan 0.000 0.480 370 L N 0.494 121.709 121.223 -0.014 0.000 2.017 370 L HA -0.124 4.216 4.340 0.000 0.000 0.208 370 L C 2.590 179.441 176.870 -0.032 0.000 1.073 370 L CA 1.287 56.116 54.840 -0.019 0.000 0.745 370 L CB -0.918 41.128 42.059 -0.023 0.000 0.894 370 L HN 0.379 nan 8.230 nan 0.000 0.432 371 L N 0.393 121.587 121.223 -0.049 0.000 1.990 371 L HA -0.235 4.105 4.340 0.000 0.000 0.213 371 L C 2.658 179.456 176.870 -0.120 0.000 1.072 371 L CA 2.217 57.005 54.840 -0.086 0.000 0.755 371 L CB -0.794 41.204 42.059 -0.102 0.000 0.889 371 L HN 0.179 nan 8.230 nan 0.000 0.432 372 A N -1.242 121.520 122.820 -0.098 0.000 1.858 372 A HA -0.278 4.042 4.320 0.000 0.000 0.216 372 A C 2.180 179.776 177.584 0.020 0.000 1.190 372 A CA 1.921 53.913 52.037 -0.075 0.000 0.617 372 A CB -0.712 18.338 19.000 0.083 0.000 0.827 372 A HN 0.673 nan 8.150 nan 0.000 0.443 373 Q N -0.198 119.622 119.800 0.034 0.000 2.135 373 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 373 Q C 1.809 177.837 176.000 0.047 0.000 0.981 373 Q CA 1.824 57.660 55.803 0.055 0.000 0.856 373 Q CB -0.256 28.500 28.738 0.030 0.000 0.902 373 Q HN 0.888 nan 8.270 nan 0.000 0.425 374 K N -0.760 119.642 120.400 0.003 0.000 2.444 374 K HA 0.155 4.475 4.320 0.000 0.000 0.193 374 K C 0.836 177.423 176.600 -0.021 0.000 1.024 374 K CA 0.556 56.839 56.287 -0.006 0.000 1.077 374 K CB 0.528 33.016 32.500 -0.022 0.000 0.833 374 K HN -0.148 nan 8.250 nan 0.000 0.517 375 S N 0.363 116.039 115.700 -0.039 0.000 2.593 375 S HA 0.247 4.717 4.470 0.000 0.000 0.236 375 S C 0.859 175.473 174.600 0.023 0.000 0.991 375 S CA -0.014 58.137 58.200 -0.082 0.000 0.963 375 S CB 1.056 64.101 63.200 -0.258 0.000 0.865 375 S HN 0.675 nan 8.310 nan 0.000 0.488 376 G N 0.677 109.558 108.800 0.134 0.000 2.157 376 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 376 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 376 G C -0.219 174.982 174.900 0.501 0.000 0.982 376 G CA -0.311 44.941 45.100 0.255 0.000 0.650 376 G HN 0.378 nan 8.290 nan 0.000 0.527 377 W N 0.277 121.638 121.300 0.101 0.000 2.497 377 W HA 0.726 5.386 4.660 0.000 0.000 0.359 377 W C 0.816 177.305 176.519 -0.050 0.000 1.131 377 W CA -0.119 57.255 57.345 0.049 0.000 1.280 377 W CB 1.081 30.545 29.460 0.007 0.000 1.319 377 W HN 0.442 nan 8.180 nan 0.000 0.626 378 G N -0.061 108.750 108.800 0.017 0.000 2.521 378 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 378 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 378 G C -1.788 173.094 174.900 -0.031 0.000 1.211 378 G CA -0.674 44.310 45.100 -0.194 0.000 0.979 378 G HN 0.259 nan 8.290 nan 0.000 0.490 379 V N -0.193 119.689 119.914 -0.054 0.000 2.760 379 V HA 0.504 4.624 4.120 0.000 0.000 0.309 379 V C -0.589 175.476 176.094 -0.049 0.000 1.077 379 V CA -0.678 61.612 62.300 -0.016 0.000 0.910 379 V CB 1.784 33.611 31.823 0.007 0.000 1.008 379 V HN 0.837 nan 8.190 nan 0.000 0.424 380 Q N 3.191 122.950 119.800 -0.067 0.000 2.320 380 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 380 Q C -1.462 174.492 176.000 -0.077 0.000 1.023 380 Q CA -0.456 55.281 55.803 -0.111 0.000 0.744 380 Q CB 2.114 30.713 28.738 -0.230 0.000 1.246 380 Q HN 0.604 nan 8.270 nan 0.000 0.462 381 V N 2.924 122.805 119.914 -0.055 0.000 2.637 381 V HA 0.256 4.376 4.120 0.000 0.000 0.296 381 V C 0.123 176.205 176.094 -0.020 0.000 1.046 381 V CA 0.180 62.462 62.300 -0.028 0.000 1.066 381 V CB 1.284 33.090 31.823 -0.029 0.000 0.968 381 V HN 0.774 nan 8.190 nan 0.000 0.483 382 S N 3.049 118.759 115.700 0.017 0.000 2.568 382 S HA 0.568 5.038 4.470 0.000 0.000 0.293 382 S C -0.402 174.274 174.600 0.127 0.000 1.089 382 S CA -0.875 57.374 58.200 0.082 0.000 0.945 382 S CB 1.016 64.245 63.200 0.048 0.000 1.077 382 S HN 0.977 nan 8.310 nan 0.000 0.485 383 H N 2.376 121.423 119.070 -0.039 0.000 2.417 383 H HA 0.674 5.230 4.556 0.000 0.000 0.325 383 H C -0.411 174.907 175.328 -0.017 0.000 1.549 383 H CA -0.601 55.427 56.048 -0.033 0.000 1.476 383 H CB 0.158 29.887 29.762 -0.055 0.000 1.732 383 H HN 0.458 nan 8.280 nan 0.000 0.695 384 R N -1.158 119.202 120.500 -0.232 0.000 2.888 384 R HA 0.291 4.631 4.340 0.000 0.000 0.264 384 R C 1.236 177.361 176.300 -0.292 0.000 1.045 384 R CA -0.824 55.112 56.100 -0.273 0.000 0.962 384 R CB 1.200 31.440 30.300 -0.100 0.000 1.210 384 R HN 0.718 nan 8.270 nan 0.000 0.479 385 S N 0.116 115.694 115.700 -0.203 0.000 2.356 385 S HA -0.076 4.394 4.470 0.000 0.000 0.223 385 S C 1.104 175.666 174.600 -0.062 0.000 1.032 385 S CA 1.609 59.728 58.200 -0.135 0.000 1.005 385 S CB -0.123 63.026 63.200 -0.085 0.000 0.867 385 S HN 0.717 nan 8.310 nan 0.000 0.449 386 G N 2.718 111.491 108.800 -0.044 0.000 2.696 386 G HA2 0.444 4.404 3.960 0.000 0.000 0.329 386 G HA3 0.444 4.404 3.960 0.000 0.000 0.329 386 G C -0.358 174.535 174.900 -0.011 0.000 0.973 386 G CA -0.397 44.692 45.100 -0.019 0.000 1.257 386 G HN 0.068 nan 8.290 nan 0.000 0.456 387 E N 0.663 120.867 120.200 0.006 0.000 2.239 387 E HA 0.575 4.925 4.350 0.000 0.000 0.261 387 E C 0.526 177.134 176.600 0.013 0.000 1.016 387 E CA -0.318 56.093 56.400 0.019 0.000 0.882 387 E CB 1.918 31.646 29.700 0.047 0.000 1.190 387 E HN 0.529 nan 8.360 nan 0.000 0.415 388 T N -2.410 112.153 114.554 0.015 0.000 2.807 388 T HA 0.253 4.603 4.350 0.000 0.000 0.277 388 T C 0.581 175.290 174.700 0.015 0.000 1.006 388 T CA -0.781 61.326 62.100 0.011 0.000 1.006 388 T CB 0.967 69.839 68.868 0.007 0.000 1.274 388 T HN 0.375 nan 8.240 nan 0.000 0.569 389 E N 0.336 120.545 120.200 0.015 0.000 2.365 389 E HA 0.054 4.404 4.350 0.000 0.000 0.188 389 E C -0.474 176.141 176.600 0.026 0.000 1.102 389 E CA -0.186 56.224 56.400 0.017 0.000 0.927 389 E CB -0.316 29.394 29.700 0.016 0.000 1.073 389 E HN 0.627 nan 8.360 nan 0.000 0.467 390 D N 1.608 122.029 120.400 0.035 0.000 2.274 390 D HA 0.051 4.691 4.640 0.000 0.000 0.239 390 D C 0.206 176.551 176.300 0.075 0.000 1.104 390 D CA -0.393 53.643 54.000 0.060 0.000 0.840 390 D CB 1.381 42.217 40.800 0.061 0.000 1.100 390 D HN 0.032 nan 8.370 nan 0.000 0.477 391 S N 3.297 119.046 115.700 0.082 0.000 2.685 391 S HA 0.003 4.473 4.470 0.000 0.000 0.240 391 S C 1.521 176.178 174.600 0.095 0.000 0.967 391 S CA -0.674 57.560 58.200 0.057 0.000 1.009 391 S CB -0.540 62.677 63.200 0.029 0.000 0.776 391 S HN 0.493 nan 8.310 nan 0.000 0.467 392 F N 3.570 123.529 119.950 0.015 0.000 2.120 392 F HA -0.131 4.396 4.527 0.000 0.000 0.300 392 F C 1.789 177.603 175.800 0.024 0.000 1.095 392 F CA 1.872 59.889 58.000 0.030 0.000 1.249 392 F CB -0.354 38.663 39.000 0.029 0.000 0.995 392 F HN 0.439 nan 8.300 nan 0.000 0.480 393 I N -1.213 119.347 120.570 -0.017 0.000 2.850 393 I HA -0.058 4.112 4.170 0.000 0.000 0.266 393 I C 2.097 178.115 176.117 -0.165 0.000 1.257 393 I CA 1.179 62.406 61.300 -0.122 0.000 1.465 393 I CB -1.160 36.843 38.000 0.005 0.000 1.091 393 I HN 0.153 nan 8.210 nan 0.000 0.467 394 A N 1.890 124.626 122.820 -0.140 0.000 1.872 394 A HA -0.143 4.177 4.320 0.000 0.000 0.214 394 A C 1.756 179.266 177.584 -0.123 0.000 1.187 394 A CA 1.872 53.841 52.037 -0.113 0.000 0.614 394 A CB -0.659 18.294 19.000 -0.078 0.000 0.826 394 A HN 0.455 nan 8.150 nan 0.000 0.442 395 D N -0.591 119.719 120.400 -0.151 0.000 2.224 395 D HA -0.063 4.577 4.640 0.000 0.000 0.205 395 D C 1.714 177.901 176.300 -0.188 0.000 0.965 395 D CA 0.682 54.628 54.000 -0.090 0.000 0.852 395 D CB -0.132 40.649 40.800 -0.032 0.000 0.947 395 D HN 0.319 nan 8.370 nan 0.000 0.494 396 L N 0.341 121.323 121.223 -0.402 0.000 2.027 396 L HA -0.063 4.277 4.340 0.000 0.000 0.206 396 L C 2.155 178.935 176.870 -0.150 0.000 1.074 396 L CA 1.267 55.897 54.840 -0.351 0.000 0.745 396 L CB -0.677 41.112 42.059 -0.451 0.000 0.898 396 L HN 0.008 nan 8.230 nan 0.000 0.433 397 V N -1.165 118.676 119.914 -0.121 0.000 2.490 397 V HA -0.217 3.903 4.120 0.000 0.000 0.250 397 V C 2.287 178.355 176.094 -0.043 0.000 1.061 397 V CA 1.916 64.177 62.300 -0.065 0.000 1.064 397 V CB -0.027 31.765 31.823 -0.052 0.000 0.670 397 V HN 0.344 nan 8.190 nan 0.000 0.461 398 V N 0.502 120.389 119.914 -0.045 0.000 2.407 398 V HA 0.020 4.140 4.120 0.000 0.000 0.245 398 V C 2.721 178.828 176.094 0.021 0.000 1.041 398 V CA 1.742 64.029 62.300 -0.020 0.000 1.040 398 V CB -1.249 30.539 31.823 -0.059 0.000 0.671 398 V HN 0.592 nan 8.190 nan 0.000 0.455 399 G N 0.069 108.885 108.800 0.028 0.000 2.422 399 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 399 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 399 G C 1.432 176.330 174.900 -0.003 0.000 1.146 399 G CA 0.640 45.758 45.100 0.029 0.000 0.769 399 G HN 0.495 nan 8.290 nan 0.000 0.547 400 L N -0.640 120.571 121.223 -0.019 0.000 2.591 400 L HA 0.278 4.618 4.340 0.000 0.000 0.228 400 L C 1.496 178.359 176.870 -0.010 0.000 1.133 400 L CA -0.128 54.701 54.840 -0.018 0.000 0.880 400 L CB 0.043 42.090 42.059 -0.021 0.000 1.033 400 L HN 0.241 nan 8.230 nan 0.000 0.450 401 R N -0.482 120.014 120.500 -0.006 0.000 3.322 401 R HA -0.245 4.095 4.340 0.000 0.000 0.253 401 R C 0.975 177.269 176.300 -0.009 0.000 0.987 401 R CA 0.370 56.468 56.100 -0.003 0.000 0.666 401 R CB -1.738 28.564 30.300 0.003 0.000 1.072 401 R HN 0.457 nan 8.270 nan 0.000 0.447 402 C N -1.403 117.890 119.300 -0.013 0.000 2.457 402 C HA 0.147 4.607 4.460 0.000 0.000 0.278 402 C C 2.128 177.111 174.990 -0.012 0.000 1.309 402 C CA 0.782 59.790 59.018 -0.017 0.000 1.735 402 C CB -0.590 27.139 27.740 -0.019 0.000 1.992 402 C HN 0.982 nan 8.230 nan 0.000 0.493 403 G N 0.641 109.440 108.800 -0.000 0.000 2.176 403 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 403 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 403 G C -0.109 174.835 174.900 0.075 0.000 0.979 403 G CA 0.501 45.609 45.100 0.014 0.000 0.641 403 G HN 0.794 nan 8.290 nan 0.000 0.530 404 Q N -1.130 118.711 119.800 0.069 0.000 2.386 404 Q HA 0.796 5.136 4.340 0.000 0.000 0.274 404 Q C -1.184 174.825 176.000 0.015 0.000 1.011 404 Q CA -1.115 54.753 55.803 0.107 0.000 0.867 404 Q CB 2.357 31.203 28.738 0.181 0.000 1.409 404 Q HN 0.847 nan 8.270 nan 0.000 0.395 405 I N 1.305 121.899 120.570 0.041 0.000 2.775 405 I HA 0.479 4.649 4.170 0.000 0.000 0.295 405 I C -2.078 174.043 176.117 0.007 0.000 1.287 405 I CA -0.684 60.607 61.300 -0.015 0.000 1.029 405 I CB 2.374 40.368 38.000 -0.011 0.000 1.282 405 I HN 0.834 nan 8.210 nan 0.000 0.426 406 K N 4.386 124.755 120.400 -0.052 0.000 2.358 406 K HA 0.555 4.875 4.320 0.000 0.000 0.260 406 K C -0.956 175.534 176.600 -0.183 0.000 0.956 406 K CA -0.557 55.705 56.287 -0.042 0.000 0.834 406 K CB 1.889 34.384 32.500 -0.009 0.000 1.102 406 K HN 0.381 nan 8.250 nan 0.000 0.431 407 S N 2.645 118.123 115.700 -0.371 0.000 2.941 407 S HA 0.390 4.860 4.470 0.000 0.000 0.248 407 S C 0.073 174.194 174.600 -0.800 0.000 0.962 407 S CA 0.248 57.960 58.200 -0.813 0.000 1.092 407 S CB -0.391 62.405 63.200 -0.673 0.000 1.113 407 S HN 1.297 nan 8.310 nan 0.000 0.512 408 G N 1.233 109.608 108.800 -0.709 0.000 2.757 408 G HA2 -0.147 3.813 3.960 0.000 0.000 0.638 408 G HA3 -0.147 3.813 3.960 0.000 0.000 0.638 408 G C -0.327 174.689 174.900 0.194 0.000 1.344 408 G CA -0.450 44.569 45.100 -0.134 0.000 0.855 408 G HN 0.695 nan 8.290 nan 0.000 0.537 409 S N 1.538 117.301 115.700 0.105 0.000 2.600 409 S HA 0.516 4.986 4.470 0.000 0.000 0.265 409 S C -1.716 172.823 174.600 -0.102 0.000 1.325 409 S CA 0.004 58.188 58.200 -0.027 0.000 1.002 409 S CB 1.287 64.341 63.200 -0.244 0.000 0.921 409 S HN 0.744 nan 8.310 nan 0.000 0.554 410 P HA 0.305 nan 4.420 nan 0.000 0.220 410 P C -0.810 176.198 177.300 -0.486 0.000 1.806 410 P CA 0.043 62.876 63.100 -0.444 0.000 0.976 410 P CB -0.682 30.571 31.700 -0.745 0.000 1.952 411 C N 2.563 121.679 119.300 -0.306 0.000 3.181 411 C HA 0.567 5.027 4.460 0.000 0.000 0.362 411 C C -1.108 173.835 174.990 -0.077 0.000 1.125 411 C CA -0.298 58.596 59.018 -0.206 0.000 1.265 411 C CB 0.581 28.146 27.740 -0.292 0.000 1.632 411 C HN 0.597 nan 8.230 nan 0.000 0.525 412 R N 3.998 124.484 120.500 -0.023 0.000 1.317 412 R HA -0.096 4.244 4.340 0.000 0.000 0.418 412 R C 0.769 177.074 176.300 0.008 0.000 1.296 412 R CA 0.607 56.707 56.100 0.001 0.000 0.915 412 R CB -1.417 28.883 30.300 -0.001 0.000 2.946 412 R HN 0.913 nan 8.270 nan 0.000 0.503 413 S N 1.674 117.383 115.700 0.015 0.000 2.462 413 S HA -0.201 4.269 4.470 0.000 0.000 0.243 413 S C 1.774 176.379 174.600 0.008 0.000 1.003 413 S CA 1.581 59.791 58.200 0.017 0.000 0.970 413 S CB -0.087 63.125 63.200 0.020 0.000 0.762 413 S HN 0.723 nan 8.310 nan 0.000 0.510 414 E N 1.355 121.559 120.200 0.007 0.000 2.274 414 E HA -0.101 4.249 4.350 0.000 0.000 0.194 414 E C 1.632 178.217 176.600 -0.025 0.000 0.996 414 E CA 0.817 57.218 56.400 0.002 0.000 0.840 414 E CB -0.153 29.556 29.700 0.014 0.000 0.772 414 E HN 0.286 nan 8.360 nan 0.000 0.491 415 R N 0.442 120.927 120.500 -0.025 0.000 2.075 415 R HA 0.287 4.627 4.340 0.000 0.000 0.220 415 R C 2.583 178.826 176.300 -0.095 0.000 1.118 415 R CA 0.638 56.690 56.100 -0.080 0.000 0.986 415 R CB -0.558 29.744 30.300 0.004 0.000 0.884 415 R HN 0.149 nan 8.270 nan 0.000 0.439 416 L N 0.720 121.966 121.223 0.038 0.000 2.201 416 L HA -0.157 4.183 4.340 0.000 0.000 0.212 416 L C 2.313 179.208 176.870 0.042 0.000 1.105 416 L CA 1.000 55.910 54.840 0.116 0.000 0.775 416 L CB -0.625 41.488 42.059 0.090 0.000 0.913 416 L HN 0.396 nan 8.230 nan 0.000 0.440 417 C N -1.162 118.132 119.300 -0.011 0.000 2.419 417 C HA -0.077 4.383 4.460 0.000 0.000 0.281 417 C C 2.583 177.546 174.990 -0.045 0.000 1.336 417 C CA 0.093 59.105 59.018 -0.010 0.000 1.770 417 C CB -0.667 27.072 27.740 -0.003 0.000 1.929 417 C HN 0.321 nan 8.230 nan 0.000 0.509 418 K N 0.778 121.090 120.400 -0.147 0.000 2.007 418 K HA 0.042 4.362 4.320 0.000 0.000 0.206 418 K C 1.769 178.273 176.600 -0.159 0.000 1.047 418 K CA 1.655 57.812 56.287 -0.215 0.000 0.937 418 K CB -0.871 31.389 32.500 -0.400 0.000 0.718 418 K HN 0.633 nan 8.250 nan 0.000 0.438 419 Y N 1.642 121.943 120.300 0.002 0.000 2.224 419 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 419 Y C 1.853 177.758 175.900 0.007 0.000 1.146 419 Y CA 0.968 59.078 58.100 0.017 0.000 1.182 419 Y CB -0.701 37.804 38.460 0.076 0.000 0.983 419 Y HN 0.131 nan 8.280 nan 0.000 0.524 420 N N 0.046 118.828 118.700 0.137 0.000 2.120 420 N HA -0.186 4.554 4.740 0.000 0.000 0.188 420 N C 1.900 177.437 175.510 0.045 0.000 1.024 420 N CA 1.364 54.461 53.050 0.077 0.000 0.852 420 N CB -0.516 38.005 38.487 0.056 0.000 1.003 420 N HN 0.360 nan 8.380 nan 0.000 0.424 421 Q N 1.043 120.859 119.800 0.027 0.000 2.124 421 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 421 Q C 1.997 177.990 176.000 -0.012 0.000 0.977 421 Q CA 1.049 56.858 55.803 0.010 0.000 0.850 421 Q CB -0.334 28.407 28.738 0.005 0.000 0.901 421 Q HN 0.384 nan 8.270 nan 0.000 0.429 422 L N -0.721 120.502 121.223 0.000 0.000 2.083 422 L HA -0.159 4.181 4.340 0.000 0.000 0.209 422 L C 2.439 179.293 176.870 -0.026 0.000 1.083 422 L CA 1.239 56.069 54.840 -0.017 0.000 0.752 422 L CB -0.416 41.667 42.059 0.039 0.000 0.899 422 L HN 0.356 nan 8.230 nan 0.000 0.433 423 M N -0.979 118.623 119.600 0.004 0.000 2.229 423 M HA -0.162 4.318 4.480 0.000 0.000 0.264 423 M C 2.372 178.659 176.300 -0.021 0.000 1.063 423 M CA 1.555 56.849 55.300 -0.009 0.000 1.114 423 M CB -0.348 32.257 32.600 0.007 0.000 1.387 423 M HN 0.174 nan 8.290 nan 0.000 0.420 424 R N 0.412 120.904 120.500 -0.014 0.000 2.073 424 R HA 0.011 4.351 4.340 0.000 0.000 0.229 424 R C 2.093 178.369 176.300 -0.040 0.000 1.120 424 R CA 1.124 57.220 56.100 -0.008 0.000 0.967 424 R CB -0.373 29.937 30.300 0.017 0.000 0.862 424 R HN 0.367 nan 8.270 nan 0.000 0.436 425 I N 0.878 121.383 120.570 -0.108 0.000 2.226 425 I HA -0.267 3.903 4.170 0.000 0.000 0.245 425 I C 2.540 178.522 176.117 -0.226 0.000 1.100 425 I CA 1.374 62.501 61.300 -0.289 0.000 1.374 425 I CB -0.285 37.415 38.000 -0.499 0.000 1.057 425 I HN 0.272 nan 8.210 nan 0.000 0.413 426 E N 0.862 120.979 120.200 -0.137 0.000 2.150 426 E HA -0.273 4.077 4.350 0.000 0.000 0.193 426 E C 2.082 178.653 176.600 -0.048 0.000 0.985 426 E CA 1.028 57.376 56.400 -0.085 0.000 0.814 426 E CB 0.084 29.747 29.700 -0.061 0.000 0.752 426 E HN 0.455 nan 8.360 nan 0.000 0.466 427 E N -0.274 119.905 120.200 -0.035 0.000 2.072 427 E HA -0.129 4.221 4.350 0.000 0.000 0.190 427 E C 1.929 178.533 176.600 0.007 0.000 0.982 427 E CA 1.222 57.616 56.400 -0.010 0.000 0.803 427 E CB 0.100 29.799 29.700 -0.001 0.000 0.755 427 E HN 0.097 nan 8.360 nan 0.000 0.453 428 S N 0.737 116.447 115.700 0.016 0.000 2.371 428 S HA -0.053 4.417 4.470 0.000 0.000 0.224 428 S C 1.951 176.588 174.600 0.062 0.000 1.029 428 S CA 0.684 58.918 58.200 0.057 0.000 0.978 428 S CB -0.150 63.121 63.200 0.117 0.000 0.833 428 S HN 0.273 nan 8.310 nan 0.000 0.466 429 L N 1.115 122.360 121.223 0.038 0.000 2.191 429 L HA 0.016 4.356 4.340 0.000 0.000 0.212 429 L C 1.906 178.796 176.870 0.034 0.000 1.103 429 L CA 0.536 55.405 54.840 0.048 0.000 0.769 429 L CB -1.473 40.594 42.059 0.012 0.000 0.908 429 L HN 0.525 nan 8.230 nan 0.000 0.438 430 G N 0.239 109.050 108.800 0.019 0.000 2.611 430 G HA2 -0.456 3.504 3.960 0.000 0.000 0.301 430 G HA3 -0.456 3.504 3.960 0.000 0.000 0.301 430 G C 0.902 175.812 174.900 0.017 0.000 1.233 430 G CA 0.577 45.687 45.100 0.017 0.000 0.993 430 G HN 0.410 nan 8.290 nan 0.000 0.553 431 A N -0.592 122.240 122.820 0.020 0.000 2.172 431 A HA 0.229 4.549 4.320 0.000 0.000 0.216 431 A C 1.698 179.297 177.584 0.026 0.000 1.154 431 A CA 2.094 54.143 52.037 0.021 0.000 0.701 431 A CB -0.260 18.753 19.000 0.020 0.000 0.789 431 A HN 0.786 nan 8.150 nan 0.000 0.465 432 D N -0.106 120.312 120.400 0.030 0.000 2.504 432 D HA 0.151 4.791 4.640 0.000 0.000 0.243 432 D C 0.069 176.390 176.300 0.036 0.000 1.203 432 D CA 0.448 54.469 54.000 0.036 0.000 0.847 432 D CB -0.661 40.165 40.800 0.045 0.000 0.973 432 D HN 0.538 nan 8.370 nan 0.000 0.490 433 C N -2.362 116.955 119.300 0.030 0.000 3.311 433 C HA 0.847 5.307 4.460 0.000 0.000 0.325 433 C C -0.837 174.176 174.990 0.037 0.000 1.352 433 C CA -1.000 58.035 59.018 0.028 0.000 1.308 433 C CB 1.138 28.886 27.740 0.012 0.000 1.619 433 C HN -0.024 nan 8.230 nan 0.000 0.469 434 V N 0.671 120.614 119.914 0.048 0.000 3.114 434 V HA 0.696 4.816 4.120 0.000 0.000 0.308 434 V C -1.907 174.257 176.094 0.117 0.000 1.168 434 V CA -0.439 61.904 62.300 0.072 0.000 1.015 434 V CB 2.415 34.268 31.823 0.051 0.000 1.050 434 V HN 1.134 nan 8.190 nan 0.000 0.433 435 Y N 4.103 124.399 120.300 -0.008 0.000 2.326 435 Y HA 0.631 5.181 4.550 -0.000 0.000 0.337 435 Y C 0.956 176.863 175.900 0.013 0.000 1.023 435 Y CA 0.001 58.094 58.100 -0.010 0.000 1.143 435 Y CB 1.802 40.243 38.460 -0.032 0.000 1.183 435 Y HN 0.828 nan 8.280 nan 0.000 0.485 436 A N 5.130 127.687 122.820 -0.438 0.000 1.986 436 A HA 0.027 4.347 4.320 0.000 0.000 0.220 436 A C 2.030 179.402 177.584 -0.352 0.000 1.171 436 A CA 1.637 53.479 52.037 -0.325 0.000 0.640 436 A CB -1.603 17.268 19.000 -0.214 0.000 0.811 436 A HN 1.488 nan 8.150 nan 0.000 0.451 437 G N -0.407 107.916 108.800 -0.795 0.000 2.684 437 G HA2 -0.430 3.530 3.960 0.000 0.000 0.342 437 G HA3 -0.430 3.530 3.960 0.000 0.000 0.342 437 G C 0.845 175.751 174.900 0.011 0.000 1.316 437 G CA 0.742 45.663 45.100 -0.298 0.000 0.994 437 G HN 0.421 nan 8.290 nan 0.000 0.541 438 E N 0.229 120.477 120.200 0.080 0.000 2.160 438 E HA -0.081 4.269 4.350 0.000 0.000 0.195 438 E C 2.372 179.022 176.600 0.084 0.000 0.991 438 E CA 1.278 57.762 56.400 0.140 0.000 0.810 438 E CB -0.366 29.384 29.700 0.084 0.000 0.742 438 E HN 0.358 nan 8.360 nan 0.000 0.466 439 S N 0.489 116.194 115.700 0.008 0.000 2.677 439 S HA 0.054 4.524 4.470 0.000 0.000 0.246 439 S C 1.137 175.672 174.600 -0.108 0.000 1.005 439 S CA -0.488 57.668 58.200 -0.074 0.000 1.062 439 S CB -0.841 62.337 63.200 -0.037 0.000 0.778 439 S HN 0.263 nan 8.310 nan 0.000 0.461 440 F N 2.248 122.153 119.950 -0.076 0.000 2.171 440 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 440 F C 1.983 177.738 175.800 -0.076 0.000 1.090 440 F CA 1.126 59.073 58.000 -0.088 0.000 1.293 440 F CB -0.664 38.306 39.000 -0.049 0.000 1.013 440 F HN 0.310 nan 8.300 nan 0.000 0.486 441 R N -0.377 119.595 120.500 -0.881 0.000 2.276 441 R HA 0.055 4.395 4.340 0.000 0.000 0.203 441 R C -0.337 175.545 176.300 -0.696 0.000 1.017 441 R CA 1.044 56.747 56.100 -0.662 0.000 1.010 441 R CB -0.699 29.133 30.300 -0.779 0.000 0.900 441 R HN 0.421 nan 8.270 nan 0.000 0.469 442 H N 0.569 119.515 119.070 -0.207 0.000 2.734 442 H HA 0.263 4.819 4.556 0.000 0.000 0.247 442 H C -2.671 172.605 175.328 -0.087 0.000 1.415 442 H CA -2.182 53.799 56.048 -0.112 0.000 1.514 442 H CB 1.367 31.066 29.762 -0.105 0.000 1.841 442 H HN 0.038 nan 8.280 nan 0.000 0.609 443 P HA -0.059 nan 4.420 nan 0.000 0.262 443 P C 0.195 177.504 177.300 0.016 0.000 1.182 443 P CA 0.297 63.396 63.100 -0.002 0.000 0.761 443 P CB 0.913 32.608 31.700 -0.008 0.000 0.795 444 K N 3.252 123.656 120.400 0.007 0.000 2.472 444 K HA -0.030 4.290 4.320 0.000 0.000 0.280 444 K C 0.842 177.448 176.600 0.010 0.000 1.028 444 K CA 0.142 56.434 56.287 0.008 0.000 1.045 444 K CB 0.317 32.819 32.500 0.004 0.000 0.902 444 K HN 0.426 nan 8.250 nan 0.000 0.478 445 R N 1.853 122.359 120.500 0.010 0.000 2.734 445 R HA -0.024 4.316 4.340 0.000 0.000 0.266 445 R C -0.001 176.303 176.300 0.008 0.000 1.044 445 R CA 0.187 56.292 56.100 0.009 0.000 1.128 445 R CB 0.546 30.850 30.300 0.006 0.000 1.010 445 R HN 0.808 nan 8.270 nan 0.000 0.461 446 S N 0.000 115.705 115.700 0.008 0.000 2.498 446 S HA 0.000 4.470 4.470 0.000 0.000 0.327 446 S CA 0.000 58.205 58.200 0.008 0.000 1.107 446 S CB 0.000 63.206 63.200 0.011 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517