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_E DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGX XXGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKXXDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCXXXXASKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPKRSHHH 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 4.183 124.092 119.914 -0.009 0.000 2.686 2 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 2 V C 0.360 176.450 176.094 -0.008 0.000 1.055 2 V CA -0.278 62.019 62.300 -0.006 0.000 1.050 2 V CB 1.315 33.129 31.823 -0.014 0.000 0.984 2 V HN 0.614 nan 8.190 nan 0.000 0.482 3 V N 2.241 122.156 119.914 0.002 0.000 3.181 3 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 3 V C -0.499 175.602 176.094 0.012 0.000 1.214 3 V CA -1.133 61.168 62.300 0.002 0.000 1.053 3 V CB 2.162 33.986 31.823 0.003 0.000 1.069 3 V HN 0.603 nan 8.190 nan 0.000 0.441 4 I N 2.848 123.425 120.570 0.010 0.000 2.421 4 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 4 I C 1.143 177.272 176.117 0.020 0.000 1.089 4 I CA -0.286 61.026 61.300 0.020 0.000 1.354 4 I CB 0.953 38.961 38.000 0.013 0.000 1.413 4 I HN 0.706 nan 8.210 nan 0.000 0.513 5 K N 3.244 123.661 120.400 0.028 0.000 2.166 5 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 5 K C 0.197 176.807 176.600 0.017 0.000 1.052 5 K CA 0.830 57.129 56.287 0.020 0.000 0.969 5 K CB 0.019 32.532 32.500 0.022 0.000 0.761 5 K HN 0.602 nan 8.250 nan 0.000 0.459 6 D N -1.218 119.195 120.400 0.022 0.000 2.653 6 D HA 0.402 5.042 4.640 -0.000 0.000 0.258 6 D C -1.594 174.718 176.300 0.020 0.000 1.252 6 D CA -0.540 53.470 54.000 0.016 0.000 0.777 6 D CB 1.565 42.371 40.800 0.011 0.000 1.339 6 D HN -0.129 nan 8.370 nan 0.000 0.422 7 I N 1.774 122.353 120.570 0.014 0.000 2.534 7 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 7 I C -0.557 175.564 176.117 0.007 0.000 1.094 7 I CA -1.026 60.282 61.300 0.014 0.000 1.055 7 I CB 1.850 39.855 38.000 0.010 0.000 1.225 7 I HN 0.288 nan 8.210 nan 0.000 0.435 8 V N 2.601 122.519 119.914 0.007 0.000 2.962 8 V HA 1.046 5.166 4.120 -0.000 0.000 0.313 8 V C -0.504 175.590 176.094 0.001 0.000 1.099 8 V CA -0.441 61.861 62.300 0.003 0.000 0.971 8 V CB 1.804 33.628 31.823 0.001 0.000 1.028 8 V HN 0.804 nan 8.190 nan 0.000 0.430 9 A N 3.520 126.339 122.820 -0.001 0.000 2.479 9 A HA 1.077 5.397 4.320 -0.000 0.000 0.296 9 A C -0.420 177.161 177.584 -0.005 0.000 1.121 9 A CA -0.720 51.314 52.037 -0.005 0.000 0.743 9 A CB 2.122 21.117 19.000 -0.008 0.000 1.323 9 A HN 1.480 nan 8.150 nan 0.000 0.415 10 R N 0.063 120.558 120.500 -0.008 0.000 2.766 10 R HA 0.660 5.000 4.340 -0.000 0.000 0.270 10 R C -1.278 175.011 176.300 -0.017 0.000 1.035 10 R CA -0.761 55.334 56.100 -0.007 0.000 0.911 10 R CB 1.237 31.535 30.300 -0.004 0.000 1.243 10 R HN 0.640 nan 8.270 nan 0.000 0.460 11 E N 1.903 122.092 120.200 -0.019 0.000 2.133 11 E HA 0.409 4.759 4.350 -0.000 0.000 0.274 11 E C -0.508 176.064 176.600 -0.047 0.000 0.930 11 E CA -0.811 55.562 56.400 -0.044 0.000 0.770 11 E CB 1.078 30.751 29.700 -0.045 0.000 1.104 11 E HN 0.497 nan 8.360 nan 0.000 0.403 12 I N 0.783 121.314 120.570 -0.064 0.000 3.436 12 I HA 0.547 4.717 4.170 -0.000 0.000 0.300 12 I C -1.190 174.873 176.117 -0.090 0.000 1.131 12 I CA -1.300 59.969 61.300 -0.051 0.000 1.001 12 I CB 1.493 39.476 38.000 -0.027 0.000 1.305 12 I HN 0.359 nan 8.210 nan 0.000 0.494 13 L N 1.741 122.930 121.223 -0.058 0.000 2.334 13 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 13 L C -0.846 176.004 176.870 -0.032 0.000 1.014 13 L CA -0.840 53.961 54.840 -0.066 0.000 0.815 13 L CB 1.690 43.734 42.059 -0.024 0.000 1.268 13 L HN 0.725 nan 8.230 nan 0.000 0.428 14 D N -0.075 120.305 120.400 -0.034 0.000 2.451 14 D HA 0.061 4.701 4.640 -0.000 0.000 0.259 14 D C 1.099 177.405 176.300 0.010 0.000 1.201 14 D CA -0.337 53.658 54.000 -0.010 0.000 1.028 14 D CB 0.636 41.428 40.800 -0.013 0.000 1.095 14 D HN 0.495 nan 8.370 nan 0.000 0.539 15 S N -0.847 114.866 115.700 0.022 0.000 2.465 15 S HA -0.204 4.266 4.470 -0.000 0.000 0.241 15 S C 1.403 176.025 174.600 0.037 0.000 1.000 15 S CA 0.634 58.854 58.200 0.033 0.000 0.964 15 S CB -0.467 62.760 63.200 0.044 0.000 0.763 15 S HN 0.523 nan 8.310 nan 0.000 0.512 16 R N 0.398 120.917 120.500 0.033 0.000 2.362 16 R HA 0.299 4.639 4.340 -0.000 0.000 0.227 16 R C 1.457 177.781 176.300 0.041 0.000 0.905 16 R CA 0.390 56.513 56.100 0.038 0.000 1.067 16 R CB 0.135 30.457 30.300 0.037 0.000 1.078 16 R HN 0.567 nan 8.270 nan 0.000 0.516 17 G N 1.206 110.028 108.800 0.036 0.000 2.157 17 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 17 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 17 G C -0.258 174.671 174.900 0.049 0.000 0.979 17 G CA -0.095 45.037 45.100 0.053 0.000 0.650 17 G HN 0.400 nan 8.290 nan 0.000 0.529 18 N N 1.371 120.072 118.700 0.001 0.000 2.508 18 N HA 0.571 5.310 4.740 -0.000 0.000 0.285 18 N C -2.723 172.683 175.510 -0.173 0.000 1.144 18 N CA -1.684 51.333 53.050 -0.054 0.000 0.978 18 N CB 1.514 39.987 38.487 -0.023 0.000 1.180 18 N HN 0.052 nan 8.380 nan 0.000 0.484 19 P HA 0.134 nan 4.420 nan 0.000 0.272 19 P C -0.653 176.537 177.300 -0.183 0.000 1.223 19 P CA -0.063 62.814 63.100 -0.372 0.000 0.784 19 P CB 1.085 32.450 31.700 -0.558 0.000 0.923 20 T N 1.015 115.485 114.554 -0.141 0.000 2.792 20 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 20 T C -1.234 173.423 174.700 -0.071 0.000 1.310 20 T CA -0.736 61.313 62.100 -0.084 0.000 1.007 20 T CB 0.578 69.410 68.868 -0.059 0.000 1.335 20 T HN 0.241 nan 8.240 nan 0.000 0.504 21 I N 1.707 122.246 120.570 -0.051 0.000 2.577 21 I HA 0.626 4.796 4.170 -0.000 0.000 0.300 21 I C -0.306 175.791 176.117 -0.033 0.000 0.990 21 I CA -0.463 60.813 61.300 -0.041 0.000 1.283 21 I CB 1.102 39.081 38.000 -0.035 0.000 1.411 21 I HN 0.711 nan 8.210 nan 0.000 0.515 22 E N 5.690 125.874 120.200 -0.026 0.000 2.263 22 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 22 E C -1.922 174.671 176.600 -0.013 0.000 0.884 22 E CA -0.656 55.734 56.400 -0.018 0.000 0.766 22 E CB 2.190 31.883 29.700 -0.013 0.000 1.196 22 E HN 0.403 nan 8.360 nan 0.000 0.416 23 V N 3.411 123.319 119.914 -0.010 0.000 2.555 23 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 23 V C -0.939 175.163 176.094 0.013 0.000 1.038 23 V CA -0.841 61.458 62.300 -0.003 0.000 0.887 23 V CB 1.993 33.810 31.823 -0.009 0.000 0.991 23 V HN 0.672 nan 8.190 nan 0.000 0.434 24 D N 2.856 123.266 120.400 0.016 0.000 2.461 24 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 24 D C -0.533 175.794 176.300 0.044 0.000 1.094 24 D CA -0.081 53.936 54.000 0.028 0.000 0.868 24 D CB 1.909 42.713 40.800 0.007 0.000 1.062 24 D HN 0.214 nan 8.370 nan 0.000 0.530 25 V N 2.104 122.069 119.914 0.086 0.000 2.432 25 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 25 V C 0.413 176.602 176.094 0.159 0.000 1.043 25 V CA -0.223 62.137 62.300 0.101 0.000 0.925 25 V CB 1.450 33.331 31.823 0.097 0.000 0.985 25 V HN 0.411 nan 8.190 nan 0.000 0.466 26 S N 3.312 119.075 115.700 0.105 0.000 2.537 26 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 26 S C 0.121 174.790 174.600 0.117 0.000 1.092 26 S CA -0.605 57.654 58.200 0.098 0.000 1.048 26 S CB 2.013 65.231 63.200 0.030 0.000 1.053 26 S HN 1.012 nan 8.310 nan 0.000 0.501 27 T N -0.605 114.036 114.554 0.144 0.000 2.681 27 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 27 T C 0.234 174.988 174.700 0.091 0.000 1.157 27 T CA -0.789 61.383 62.100 0.119 0.000 1.025 27 T CB 0.603 69.559 68.868 0.147 0.000 1.441 27 T HN 0.244 nan 8.240 nan 0.000 0.504 28 E N 0.511 120.751 120.200 0.067 0.000 2.209 28 E HA 0.102 4.452 4.350 -0.000 0.000 0.196 28 E C 2.062 178.696 176.600 0.057 0.000 0.993 28 E CA 1.605 58.032 56.400 0.045 0.000 0.819 28 E CB -0.765 28.954 29.700 0.031 0.000 0.745 28 E HN 0.812 nan 8.360 nan 0.000 0.477 29 G N -0.850 108.019 108.800 0.115 0.000 2.744 29 G HA2 0.327 4.287 3.960 -0.000 0.000 0.211 29 G HA3 0.327 4.287 3.960 -0.000 0.000 0.211 29 G C 0.684 175.634 174.900 0.083 0.000 1.143 29 G CA 0.392 45.582 45.100 0.151 0.000 0.788 29 G HN 0.532 nan 8.290 nan 0.000 0.534 30 G N -1.727 107.066 108.800 -0.012 0.000 2.298 30 G HA2 0.159 4.119 3.960 -0.000 0.000 0.309 30 G HA3 0.159 4.119 3.960 -0.000 0.000 0.309 30 G C -1.343 173.310 174.900 -0.413 0.000 1.279 30 G CA -0.329 44.613 45.100 -0.264 0.000 1.042 30 G HN 0.615 nan 8.290 nan 0.000 0.480 31 V N 0.660 120.233 119.914 -0.569 0.000 2.398 31 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 31 V C -0.692 175.006 176.094 -0.661 0.000 1.026 31 V CA -0.340 61.712 62.300 -0.413 0.000 0.868 31 V CB 0.967 32.667 31.823 -0.205 0.000 0.982 31 V HN 0.565 nan 8.190 nan 0.000 0.443 32 F N 4.164 124.109 119.950 -0.009 0.000 2.449 32 F HA 0.657 5.184 4.527 -0.000 0.000 0.342 32 F C 0.300 176.098 175.800 -0.003 0.000 1.127 32 F CA -0.526 57.471 58.000 -0.005 0.000 0.975 32 F CB 1.502 40.496 39.000 -0.010 0.000 1.146 32 F HN 0.345 nan 8.300 nan 0.000 0.444 33 R N 2.235 122.814 120.500 0.132 0.000 2.664 33 R HA 0.932 5.272 4.340 -0.000 0.000 0.286 33 R C -1.541 174.804 176.300 0.075 0.000 0.967 33 R CA -0.762 55.383 56.100 0.074 0.000 0.933 33 R CB 1.706 32.027 30.300 0.034 0.000 1.146 33 R HN 0.809 nan 8.270 nan 0.000 0.468 34 A N 1.956 124.797 122.820 0.035 0.000 2.517 34 A HA 0.699 5.019 4.320 -0.000 0.000 0.297 34 A C -1.684 175.893 177.584 -0.012 0.000 1.050 34 A CA -0.553 51.488 52.037 0.007 0.000 0.694 34 A CB 1.829 20.803 19.000 -0.042 0.000 1.277 34 A HN 0.790 nan 8.150 nan 0.000 0.400 35 A N 1.690 124.505 122.820 -0.009 0.000 2.318 35 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 35 A C -0.476 177.093 177.584 -0.026 0.000 1.159 35 A CA -0.463 51.566 52.037 -0.014 0.000 0.799 35 A CB 0.904 19.904 19.000 0.000 0.000 1.194 35 A HN 1.297 nan 8.150 nan 0.000 0.479 36 V N 5.282 125.174 119.914 -0.037 0.000 2.498 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 36 V C -1.661 174.418 176.094 -0.025 0.000 1.048 36 V CA -0.954 61.322 62.300 -0.041 0.000 0.967 36 V CB 1.071 32.867 31.823 -0.046 0.000 0.988 36 V HN 0.883 nan 8.190 nan 0.000 0.473 37 P HA 0.383 nan 4.420 nan 0.000 0.282 37 P C -0.748 176.542 177.300 -0.017 0.000 1.287 37 P CA -0.529 62.566 63.100 -0.008 0.000 0.792 37 P CB 1.441 33.144 31.700 0.006 0.000 1.163 38 S N -1.680 114.010 115.700 -0.016 0.000 2.543 38 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 38 S C -0.189 174.400 174.600 -0.019 0.000 1.148 38 S CA -0.602 57.587 58.200 -0.019 0.000 0.914 38 S CB 0.578 63.765 63.200 -0.021 0.000 1.096 38 S HN 0.646 nan 8.310 nan 0.000 0.471 44 I N 1.576 121.890 120.570 -0.427 0.000 3.752 44 I HA 0.268 4.438 4.170 -0.000 0.000 0.313 44 I C 0.242 176.013 176.117 -0.575 0.000 1.304 44 I CA -0.214 60.815 61.300 -0.451 0.000 1.171 44 I CB -0.191 37.551 38.000 -0.429 0.000 1.038 44 I HN 0.600 nan 8.210 nan 0.000 0.427 45 Y N -0.386 119.849 120.300 -0.108 0.000 2.589 45 Y HA 0.257 4.807 4.550 -0.000 0.000 0.271 45 Y C 1.246 177.093 175.900 -0.088 0.000 1.107 45 Y CA -0.480 57.502 58.100 -0.197 0.000 1.273 45 Y CB -0.201 38.009 38.460 -0.418 0.000 1.266 45 Y HN 0.124 nan 8.280 nan 0.000 0.504 46 E N 1.727 121.970 120.200 0.072 0.000 2.438 46 E HA 0.291 4.640 4.350 -0.000 0.000 0.261 46 E C -0.167 176.461 176.600 0.047 0.000 1.103 46 E CA 0.007 56.435 56.400 0.047 0.000 0.959 46 E CB 0.651 30.366 29.700 0.024 0.000 0.958 46 E HN 0.250 nan 8.360 nan 0.000 0.447 47 A N 5.130 127.978 122.820 0.046 0.000 2.376 47 A HA 0.238 4.558 4.320 -0.000 0.000 0.298 47 A C -0.079 177.523 177.584 0.030 0.000 1.271 47 A CA -0.349 51.718 52.037 0.050 0.000 0.926 47 A CB -0.205 18.826 19.000 0.052 0.000 1.141 47 A HN 0.585 nan 8.150 nan 0.000 0.539 48 L N 2.923 124.163 121.223 0.028 0.000 2.490 48 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 48 L C 1.151 178.028 176.870 0.013 0.000 1.201 48 L CA -0.034 54.816 54.840 0.016 0.000 0.869 48 L CB 0.342 42.409 42.059 0.014 0.000 1.123 48 L HN 0.882 nan 8.230 nan 0.000 0.484 49 E N 2.940 123.143 120.200 0.005 0.000 2.292 49 E HA 0.457 4.807 4.350 -0.000 0.000 0.258 49 E C -0.976 175.624 176.600 0.000 0.000 1.115 49 E CA -0.992 55.408 56.400 -0.000 0.000 0.929 49 E CB 1.521 31.217 29.700 -0.007 0.000 1.161 49 E HN 0.259 nan 8.360 nan 0.000 0.453 50 L N 1.454 122.676 121.223 -0.003 0.000 2.280 50 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 50 L C -0.939 175.929 176.870 -0.004 0.000 1.023 50 L CA -0.401 54.438 54.840 -0.001 0.000 0.819 50 L CB 0.771 42.829 42.059 -0.000 0.000 1.212 50 L HN 0.465 nan 8.230 nan 0.000 0.420 51 R N 2.977 123.477 120.500 0.000 0.000 2.664 51 R HA 0.336 4.676 4.340 -0.000 0.000 0.286 51 R C 0.082 176.387 176.300 0.009 0.000 0.967 51 R CA -0.705 55.396 56.100 0.002 0.000 0.933 51 R CB 1.491 31.793 30.300 0.004 0.000 1.146 51 R HN 0.565 nan 8.270 nan 0.000 0.468 52 D N 1.953 122.361 120.400 0.014 0.000 2.224 52 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 52 D C 0.074 176.387 176.300 0.023 0.000 0.965 52 D CA 0.714 54.727 54.000 0.021 0.000 0.852 52 D CB 0.279 41.098 40.800 0.030 0.000 0.947 52 D HN 0.317 nan 8.370 nan 0.000 0.494 53 K N 0.909 121.324 120.400 0.025 0.000 3.129 53 K HA -0.188 4.132 4.320 -0.000 0.000 0.273 53 K C -0.492 176.124 176.600 0.026 0.000 1.123 53 K CA 0.517 56.818 56.287 0.024 0.000 0.800 53 K CB -2.194 30.316 32.500 0.017 0.000 1.238 53 K HN 0.279 nan 8.250 nan 0.000 0.492 54 D N 1.322 121.743 120.400 0.035 0.000 2.428 54 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 54 D C -1.057 175.264 176.300 0.034 0.000 1.123 54 D CA -2.318 51.701 54.000 0.033 0.000 0.869 54 D CB 1.070 41.893 40.800 0.038 0.000 1.032 54 D HN -0.036 nan 8.370 nan 0.000 0.506 55 P HA -0.147 nan 4.420 nan 0.000 0.222 55 P C 0.499 177.808 177.300 0.014 0.000 1.142 55 P CA 0.952 64.064 63.100 0.021 0.000 0.788 55 P CB 0.334 32.042 31.700 0.014 0.000 0.767 56 K N -1.004 119.402 120.400 0.010 0.000 2.393 56 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 56 K C 0.918 177.506 176.600 -0.019 0.000 1.026 56 K CA 0.108 56.392 56.287 -0.006 0.000 1.064 56 K CB 0.381 32.878 32.500 -0.006 0.000 0.833 56 K HN 0.100 nan 8.250 nan 0.000 0.521 57 R N 0.354 120.860 120.500 0.009 0.000 2.476 57 R HA 0.160 4.500 4.340 -0.000 0.000 0.305 57 R C -0.927 175.441 176.300 0.114 0.000 0.965 57 R CA -0.733 55.377 56.100 0.015 0.000 0.867 57 R CB 0.875 31.228 30.300 0.089 0.000 1.176 57 R HN 0.066 nan 8.270 nan 0.000 0.447 58 Y N 3.361 123.665 120.300 0.006 0.000 3.515 58 Y HA -0.311 4.239 4.550 -0.000 0.000 0.214 58 Y C 0.437 176.341 175.900 0.007 0.000 1.166 58 Y CA 0.844 58.948 58.100 0.007 0.000 1.435 58 Y CB -1.477 36.988 38.460 0.007 0.000 1.414 58 Y HN 0.746 nan 8.280 nan 0.000 0.608 59 L N -1.604 119.676 121.223 0.096 0.000 3.717 59 L HA -0.340 3.999 4.340 -0.000 0.000 0.414 59 L C 1.386 178.298 176.870 0.069 0.000 1.228 59 L CA 0.983 55.863 54.840 0.066 0.000 0.918 59 L CB -1.712 40.384 42.059 0.061 0.000 1.865 59 L HN 0.921 nan 8.230 nan 0.000 0.922 60 G N -0.616 108.231 108.800 0.079 0.000 2.148 60 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 60 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 60 G C 0.559 175.495 174.900 0.060 0.000 0.981 60 G CA 0.590 45.727 45.100 0.062 0.000 0.670 60 G HN 0.533 nan 8.290 nan 0.000 0.528 61 K N 0.507 120.957 120.400 0.083 0.000 2.498 61 K HA 0.380 4.700 4.320 -0.000 0.000 0.207 61 K C 1.430 178.031 176.600 0.001 0.000 1.033 61 K CA 0.104 56.414 56.287 0.038 0.000 1.138 61 K CB 0.835 33.353 32.500 0.030 0.000 0.860 61 K HN 0.373 nan 8.250 nan 0.000 0.490 62 G N 0.663 109.490 108.800 0.045 0.000 2.569 62 G HA2 0.224 4.184 3.960 -0.000 0.000 0.249 62 G HA3 0.224 4.184 3.960 -0.000 0.000 0.249 62 G C 0.562 175.452 174.900 -0.017 0.000 1.216 62 G CA -0.441 44.667 45.100 0.014 0.000 0.845 62 G HN 0.120 nan 8.290 nan 0.000 0.568 63 V N 0.125 120.016 119.914 -0.038 0.000 2.991 63 V HA 0.310 4.430 4.120 -0.000 0.000 0.355 63 V C 1.593 177.679 176.094 -0.014 0.000 1.384 63 V CA -0.143 62.139 62.300 -0.030 0.000 1.171 63 V CB -0.518 31.275 31.823 -0.049 0.000 1.190 63 V HN 0.614 nan 8.190 nan 0.000 0.540 64 L N 0.119 121.344 121.223 0.003 0.000 2.079 64 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 64 L C 2.496 179.370 176.870 0.007 0.000 1.081 64 L CA 1.804 56.650 54.840 0.010 0.000 0.752 64 L CB -0.612 41.462 42.059 0.025 0.000 0.896 64 L HN 0.425 nan 8.230 nan 0.000 0.433 65 N N 0.447 119.151 118.700 0.006 0.000 2.142 65 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 65 N C 1.921 177.431 175.510 0.000 0.000 1.023 65 N CA 1.504 54.557 53.050 0.005 0.000 0.852 65 N CB -0.365 38.126 38.487 0.006 0.000 0.998 65 N HN 0.298 nan 8.380 nan 0.000 0.424 66 A N 0.694 123.512 122.820 -0.004 0.000 1.933 66 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 66 A C 2.435 180.014 177.584 -0.008 0.000 1.175 66 A CA 1.223 53.255 52.037 -0.008 0.000 0.628 66 A CB -0.728 18.263 19.000 -0.014 0.000 0.814 66 A HN 0.107 nan 8.150 nan 0.000 0.444 67 V N 0.266 120.175 119.914 -0.008 0.000 2.343 67 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 67 V C 2.491 178.583 176.094 -0.003 0.000 1.051 67 V CA 2.083 64.379 62.300 -0.006 0.000 1.036 67 V CB -0.665 31.156 31.823 -0.004 0.000 0.654 67 V HN 0.515 nan 8.190 nan 0.000 0.451 68 E N -0.292 119.908 120.200 -0.000 0.000 2.152 68 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 68 E C 2.268 178.868 176.600 -0.000 0.000 0.983 68 E CA 0.771 57.172 56.400 0.001 0.000 0.818 68 E CB -0.190 29.512 29.700 0.004 0.000 0.758 68 E HN 0.410 nan 8.360 nan 0.000 0.467 69 I N 0.898 121.467 120.570 -0.002 0.000 2.226 69 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 69 I C 2.428 178.543 176.117 -0.005 0.000 1.100 69 I CA 0.807 62.105 61.300 -0.003 0.000 1.374 69 I CB -1.060 36.938 38.000 -0.003 0.000 1.057 69 I HN -0.066 nan 8.210 nan 0.000 0.413 70 V N 1.016 120.926 119.914 -0.006 0.000 2.295 70 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 70 V C 2.761 178.852 176.094 -0.004 0.000 1.049 70 V CA 2.097 64.393 62.300 -0.007 0.000 1.024 70 V CB -0.825 30.994 31.823 -0.008 0.000 0.648 70 V HN 0.407 nan 8.190 nan 0.000 0.447 71 R N -0.253 120.246 120.500 -0.002 0.000 2.075 71 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 71 R C 2.246 178.546 176.300 -0.001 0.000 1.126 71 R CA 1.857 57.956 56.100 -0.001 0.000 0.963 71 R CB -0.085 30.215 30.300 0.001 0.000 0.858 71 R HN 0.619 nan 8.270 nan 0.000 0.435 72 Q N -1.094 118.705 119.800 -0.001 0.000 2.297 72 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 72 Q C 1.566 177.565 176.000 -0.001 0.000 0.931 72 Q CA 0.588 56.391 55.803 -0.000 0.000 0.885 72 Q CB 0.512 29.250 28.738 0.001 0.000 0.991 72 Q HN 0.311 nan 8.270 nan 0.000 0.498 73 E N 0.588 120.787 120.200 -0.003 0.000 2.110 73 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 73 E C 2.079 178.675 176.600 -0.007 0.000 0.950 73 E CA 0.536 56.934 56.400 -0.004 0.000 0.840 73 E CB 0.165 29.862 29.700 -0.005 0.000 0.809 73 E HN 0.268 nan 8.360 nan 0.000 0.465 74 I N 1.602 122.168 120.570 -0.008 0.000 2.235 74 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 74 I C 2.709 178.822 176.117 -0.007 0.000 1.085 74 I CA 0.838 62.132 61.300 -0.010 0.000 1.378 74 I CB -0.284 37.709 38.000 -0.012 0.000 1.076 74 I HN 0.038 nan 8.210 nan 0.000 0.415 75 K N 1.557 121.954 120.400 -0.004 0.000 2.032 75 K HA -0.217 4.103 4.320 -0.000 0.000 0.218 75 K C -0.562 176.037 176.600 -0.002 0.000 1.054 75 K CA 2.359 58.645 56.287 -0.002 0.000 0.941 75 K CB -1.087 31.413 32.500 -0.000 0.000 0.720 75 K HN 0.152 nan 8.250 nan 0.000 0.449 76 P HA -0.112 nan 4.420 nan 0.000 0.218 76 P C 0.767 178.064 177.300 -0.003 0.000 1.148 76 P CA 1.812 64.910 63.100 -0.002 0.000 0.822 76 P CB -0.065 31.634 31.700 -0.002 0.000 0.784 77 A N -1.172 121.645 122.820 -0.006 0.000 2.066 77 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 77 A C 1.976 179.556 177.584 -0.008 0.000 1.157 77 A CA 1.084 53.116 52.037 -0.008 0.000 0.670 77 A CB -1.169 17.825 19.000 -0.011 0.000 0.804 77 A HN 0.165 nan 8.150 nan 0.000 0.453 78 L N -0.802 120.417 121.223 -0.006 0.000 2.609 78 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 78 L C 0.026 176.895 176.870 -0.002 0.000 1.087 78 L CA -0.321 54.516 54.840 -0.005 0.000 0.874 78 L CB -0.137 41.918 42.059 -0.006 0.000 1.114 78 L HN 0.182 nan 8.230 nan 0.000 0.488 79 L N 1.253 122.476 121.223 0.000 0.000 2.559 79 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 79 L C 1.397 178.268 176.870 0.001 0.000 1.205 79 L CA 1.070 55.912 54.840 0.003 0.000 0.907 79 L CB 0.044 42.105 42.059 0.003 0.000 1.153 79 L HN 0.424 nan 8.230 nan 0.000 0.490 80 G N 1.808 110.609 108.800 0.003 0.000 2.258 80 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 80 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 80 G C 0.423 175.322 174.900 -0.001 0.000 1.006 80 G CA -0.436 44.665 45.100 0.001 0.000 0.620 80 G HN 0.469 nan 8.290 nan 0.000 0.511 81 K N 1.317 121.716 120.400 -0.002 0.000 2.319 81 K HA 0.316 4.636 4.320 -0.000 0.000 0.265 81 K C -0.240 176.357 176.600 -0.005 0.000 1.000 81 K CA -0.343 55.942 56.287 -0.004 0.000 0.943 81 K CB 0.688 33.185 32.500 -0.005 0.000 0.950 81 K HN 0.318 nan 8.250 nan 0.000 0.485 82 D N 2.773 123.169 120.400 -0.006 0.000 2.295 82 D HA 0.093 4.733 4.640 -0.000 0.000 0.248 82 D C -1.522 174.770 176.300 -0.013 0.000 1.154 82 D CA -2.171 51.823 54.000 -0.010 0.000 0.857 82 D CB 1.060 41.857 40.800 -0.005 0.000 1.117 82 D HN 0.093 nan 8.370 nan 0.000 0.468 83 P HA -0.098 nan 4.420 nan 0.000 0.222 83 P C 1.233 178.521 177.300 -0.018 0.000 1.147 83 P CA 0.502 63.575 63.100 -0.045 0.000 0.790 83 P CB 0.089 31.726 31.700 -0.104 0.000 0.780 84 C N -0.337 118.960 119.300 -0.005 0.000 2.432 84 C HA -0.026 4.434 4.460 -0.000 0.000 0.282 84 C C 1.515 176.573 174.990 0.112 0.000 1.388 84 C CA 0.347 59.419 59.018 0.090 0.000 1.777 84 C CB -1.924 25.857 27.740 0.068 0.000 1.882 84 C HN 0.241 nan 8.230 nan 0.000 0.520 85 D N 0.628 121.058 120.400 0.050 0.000 2.801 85 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 85 D C 1.491 177.807 176.300 0.028 0.000 1.128 85 D CA 0.202 54.221 54.000 0.031 0.000 1.003 85 D CB -0.075 40.732 40.800 0.012 0.000 1.110 85 D HN 0.317 nan 8.370 nan 0.000 0.477 86 Q N 1.626 121.454 119.800 0.047 0.000 2.077 86 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 86 Q C 1.683 177.686 176.000 0.005 0.000 0.989 86 Q CA 1.816 57.640 55.803 0.036 0.000 0.853 86 Q CB 0.009 28.774 28.738 0.044 0.000 0.907 86 Q HN 0.199 nan 8.270 nan 0.000 0.418 87 K N -0.711 119.686 120.400 -0.005 0.000 2.032 87 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 87 K C 1.902 178.491 176.600 -0.019 0.000 1.048 87 K CA 2.008 58.286 56.287 -0.015 0.000 0.927 87 K CB -1.122 31.368 32.500 -0.017 0.000 0.712 87 K HN 0.327 nan 8.250 nan 0.000 0.441 88 G N 0.498 109.289 108.800 -0.015 0.000 2.402 88 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 88 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 88 G C 1.651 176.537 174.900 -0.024 0.000 1.162 88 G CA 1.006 46.095 45.100 -0.019 0.000 0.777 88 G HN 0.333 nan 8.290 nan 0.000 0.539 89 I N 0.897 121.456 120.570 -0.018 0.000 2.202 89 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 89 I C 2.315 178.412 176.117 -0.033 0.000 1.091 89 I CA 1.172 62.459 61.300 -0.021 0.000 1.368 89 I CB -0.199 37.794 38.000 -0.012 0.000 1.058 89 I HN 0.043 nan 8.210 nan 0.000 0.410 90 D N 0.678 121.058 120.400 -0.033 0.000 2.084 90 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 90 D C 2.204 178.462 176.300 -0.070 0.000 0.990 90 D CA 1.325 55.299 54.000 -0.045 0.000 0.826 90 D CB -0.187 40.593 40.800 -0.034 0.000 0.971 90 D HN 0.173 nan 8.370 nan 0.000 0.453 91 M N 0.081 119.638 119.600 -0.072 0.000 2.374 91 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 91 M C 2.066 178.295 176.300 -0.118 0.000 1.067 91 M CA 0.437 55.672 55.300 -0.109 0.000 1.103 91 M CB -0.688 31.862 32.600 -0.083 0.000 1.402 91 M HN 0.052 nan 8.290 nan 0.000 0.444 92 L N 0.382 121.557 121.223 -0.080 0.000 2.072 92 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 92 L C 2.183 179.006 176.870 -0.079 0.000 1.079 92 L CA 1.641 56.440 54.840 -0.069 0.000 0.752 92 L CB -0.429 41.603 42.059 -0.044 0.000 0.906 92 L HN 0.192 nan 8.230 nan 0.000 0.436 93 M N -1.904 117.650 119.600 -0.076 0.000 2.099 93 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 93 M C 2.050 178.290 176.300 -0.101 0.000 1.067 93 M CA 1.569 56.827 55.300 -0.071 0.000 1.124 93 M CB -0.349 32.218 32.600 -0.055 0.000 1.353 93 M HN 0.122 nan 8.290 nan 0.000 0.410 94 V N 0.184 120.006 119.914 -0.153 0.000 2.453 94 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 94 V C 1.906 177.734 176.094 -0.442 0.000 1.048 94 V CA 1.720 63.874 62.300 -0.244 0.000 1.049 94 V CB -0.642 31.015 31.823 -0.276 0.000 0.672 94 V HN 0.467 nan 8.190 nan 0.000 0.457 95 E N -0.707 119.227 120.200 -0.445 0.000 2.099 95 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 95 E C 2.223 178.733 176.600 -0.150 0.000 0.962 95 E CA 0.600 56.727 56.400 -0.455 0.000 0.826 95 E CB 0.039 29.518 29.700 -0.368 0.000 0.788 95 E HN 0.441 nan 8.360 nan 0.000 0.461 96 Q N 0.710 120.447 119.800 -0.104 0.000 2.141 96 Q HA 0.118 4.458 4.340 -0.000 0.000 0.194 96 Q C 2.222 178.203 176.000 -0.030 0.000 0.975 96 Q CA 0.707 56.484 55.803 -0.044 0.000 0.834 96 Q CB -0.170 28.547 28.738 -0.036 0.000 0.916 96 Q HN 0.130 nan 8.270 nan 0.000 0.484 97 L N 0.784 121.985 121.223 -0.037 0.000 2.127 97 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 97 L C 1.807 178.668 176.870 -0.014 0.000 1.089 97 L CA 1.381 56.207 54.840 -0.023 0.000 0.757 97 L CB -0.274 41.769 42.059 -0.026 0.000 0.899 97 L HN 0.350 nan 8.230 nan 0.000 0.434 98 D N -1.120 119.267 120.400 -0.022 0.000 2.999 98 D HA 0.039 4.679 4.640 -0.000 0.000 0.273 98 D C 1.615 177.937 176.300 0.036 0.000 1.485 98 D CA 1.295 55.297 54.000 0.004 0.000 1.101 98 D CB 0.438 41.238 40.800 -0.001 0.000 1.109 98 D HN 0.138 nan 8.370 nan 0.000 0.368 99 G N 0.394 109.223 108.800 0.050 0.000 2.220 99 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.269 99 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.269 99 G C 0.550 175.606 174.900 0.260 0.000 0.977 99 G CA 1.291 46.499 45.100 0.180 0.000 0.634 99 G HN 0.722 nan 8.290 nan 0.000 0.539 100 T N -0.293 114.366 114.554 0.174 0.000 2.799 100 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 100 T C 0.150 174.936 174.700 0.144 0.000 0.947 100 T CA 0.580 62.754 62.100 0.123 0.000 1.141 100 T CB 1.423 70.337 68.868 0.077 0.000 0.891 100 T HN 1.029 nan 8.240 nan 0.000 0.533 101 K N 1.983 122.409 120.400 0.043 0.000 2.409 101 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 101 K C -0.708 175.864 176.600 -0.045 0.000 1.036 101 K CA -1.100 55.156 56.287 -0.052 0.000 0.871 101 K CB 1.450 33.746 32.500 -0.339 0.000 1.374 101 K HN 0.633 nan 8.250 nan 0.000 0.459 102 N N -0.356 118.317 118.700 -0.046 0.000 3.439 102 N HA 0.147 4.887 4.740 -0.000 0.000 0.343 102 N C 0.008 175.469 175.510 -0.081 0.000 1.597 102 N CA -0.682 52.354 53.050 -0.024 0.000 0.733 102 N CB 0.111 38.630 38.487 0.053 0.000 1.973 102 N HN 0.621 nan 8.380 nan 0.000 0.646 103 E N -1.032 119.098 120.200 -0.118 0.000 2.265 103 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 103 E C 0.037 176.319 176.600 -0.531 0.000 0.996 103 E CA 1.294 57.477 56.400 -0.362 0.000 0.832 103 E CB -0.291 29.109 29.700 -0.501 0.000 0.756 103 E HN 0.608 nan 8.360 nan 0.000 0.491 104 W N -0.018 121.291 121.300 0.015 0.000 3.132 104 W HA 0.478 5.138 4.660 -0.000 0.000 0.364 104 W C 0.732 177.250 176.519 -0.003 0.000 1.129 104 W CA 0.357 57.721 57.345 0.032 0.000 1.815 104 W CB 0.676 30.205 29.460 0.115 0.000 1.099 104 W HN 0.119 nan 8.180 nan 0.000 0.605 105 G N -0.457 108.383 108.800 0.066 0.000 2.373 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.634 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.634 105 G C -1.302 173.573 174.900 -0.042 0.000 1.267 105 G CA -1.515 43.566 45.100 -0.031 0.000 1.008 105 G HN -0.116 nan 8.290 nan 0.000 0.497 106 Y N 1.327 121.662 120.300 0.058 0.000 2.729 106 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 106 Y C 2.174 178.107 175.900 0.055 0.000 1.208 106 Y CA 1.028 59.155 58.100 0.045 0.000 1.521 106 Y CB 0.971 39.449 38.460 0.029 0.000 1.233 106 Y HN 0.780 nan 8.280 nan 0.000 0.539 107 S N 1.127 116.937 115.700 0.183 0.000 2.478 107 S HA 0.012 4.481 4.470 -0.000 0.000 0.222 107 S C 0.644 175.306 174.600 0.105 0.000 1.008 107 S CA 0.211 58.487 58.200 0.126 0.000 0.928 107 S CB -0.199 63.056 63.200 0.091 0.000 0.781 107 S HN 0.753 nan 8.310 nan 0.000 0.518 108 K N 0.720 121.190 120.400 0.116 0.000 3.117 108 K HA -0.142 4.178 4.320 -0.000 0.000 0.269 108 K C 0.817 177.445 176.600 0.047 0.000 1.098 108 K CA 0.585 56.912 56.287 0.068 0.000 0.785 108 K CB -2.148 30.382 32.500 0.050 0.000 1.242 108 K HN 0.406 nan 8.250 nan 0.000 0.491 109 S N 0.153 115.884 115.700 0.053 0.000 2.371 109 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 109 S C 1.791 176.407 174.600 0.027 0.000 1.029 109 S CA 1.271 59.493 58.200 0.037 0.000 0.978 109 S CB 0.013 63.237 63.200 0.039 0.000 0.833 109 S HN 0.468 nan 8.310 nan 0.000 0.466 110 K N 1.110 121.527 120.400 0.029 0.000 2.001 110 K HA 0.043 4.363 4.320 -0.000 0.000 0.208 110 K C 1.834 178.441 176.600 0.012 0.000 1.048 110 K CA 1.097 57.396 56.287 0.020 0.000 0.932 110 K CB -0.181 32.332 32.500 0.021 0.000 0.715 110 K HN 0.277 nan 8.250 nan 0.000 0.437 111 L N -0.168 121.061 121.223 0.009 0.000 2.375 111 L HA 0.187 4.527 4.340 -0.000 0.000 0.215 111 L C 0.634 177.504 176.870 -0.000 0.000 1.108 111 L CA 0.243 55.083 54.840 0.001 0.000 0.830 111 L CB -0.049 42.006 42.059 -0.006 0.000 0.959 111 L HN 0.504 nan 8.230 nan 0.000 0.457 112 G N -0.399 108.403 108.800 0.005 0.000 3.039 112 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 112 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 112 G C 0.541 175.440 174.900 -0.002 0.000 1.066 112 G CA -0.331 44.770 45.100 0.003 0.000 0.774 112 G HN 0.171 nan 8.290 nan 0.000 0.591 113 A N 2.090 124.911 122.820 0.002 0.000 2.019 113 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 113 A C 2.303 179.877 177.584 -0.016 0.000 1.164 113 A CA 2.283 54.319 52.037 -0.002 0.000 0.644 113 A CB -0.386 18.618 19.000 0.006 0.000 0.805 113 A HN 1.600 nan 8.150 nan 0.000 0.449 114 N N 0.921 119.611 118.700 -0.018 0.000 2.171 114 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 114 N C 1.661 177.152 175.510 -0.031 0.000 1.021 114 N CA 1.800 54.834 53.050 -0.027 0.000 0.854 114 N CB -0.967 37.505 38.487 -0.026 0.000 0.994 114 N HN 0.313 nan 8.380 nan 0.000 0.426 115 A N 1.520 124.326 122.820 -0.025 0.000 1.877 115 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 115 A C 2.439 180.005 177.584 -0.030 0.000 1.186 115 A CA 1.175 53.197 52.037 -0.025 0.000 0.620 115 A CB -0.847 18.143 19.000 -0.017 0.000 0.822 115 A HN 0.282 nan 8.150 nan 0.000 0.443 116 I N -0.835 119.717 120.570 -0.029 0.000 2.226 116 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 116 I C 2.463 178.551 176.117 -0.048 0.000 1.100 116 I CA 1.239 62.518 61.300 -0.035 0.000 1.374 116 I CB -0.318 37.663 38.000 -0.031 0.000 1.057 116 I HN 0.377 nan 8.210 nan 0.000 0.413 117 L N 1.298 122.488 121.223 -0.054 0.000 2.017 117 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 117 L C 2.421 179.227 176.870 -0.107 0.000 1.073 117 L CA 2.275 57.065 54.840 -0.083 0.000 0.745 117 L CB -1.370 40.640 42.059 -0.081 0.000 0.894 117 L HN 0.198 nan 8.230 nan 0.000 0.432 118 G N -0.917 107.833 108.800 -0.083 0.000 2.513 118 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 118 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 118 G C 1.533 176.392 174.900 -0.069 0.000 1.160 118 G CA 1.412 46.466 45.100 -0.077 0.000 0.767 118 G HN 0.365 nan 8.290 nan 0.000 0.571 119 V N 0.519 120.402 119.914 -0.052 0.000 2.358 119 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 119 V C 2.981 179.046 176.094 -0.049 0.000 1.047 119 V CA 2.128 64.406 62.300 -0.037 0.000 1.035 119 V CB -0.426 31.380 31.823 -0.028 0.000 0.658 119 V HN 0.485 nan 8.190 nan 0.000 0.452 120 S N -0.191 115.469 115.700 -0.067 0.000 2.359 120 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 120 S C 1.917 176.458 174.600 -0.097 0.000 1.035 120 S CA 1.951 60.108 58.200 -0.071 0.000 1.018 120 S CB -0.333 62.819 63.200 -0.079 0.000 0.876 120 S HN 0.518 nan 8.310 nan 0.000 0.448 121 I N 1.395 121.853 120.570 -0.186 0.000 2.202 121 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 121 I C 2.833 178.894 176.117 -0.094 0.000 1.091 121 I CA 1.008 62.137 61.300 -0.285 0.000 1.368 121 I CB -0.679 37.013 38.000 -0.513 0.000 1.058 121 I HN 0.374 nan 8.210 nan 0.000 0.410 122 A N 0.339 123.127 122.820 -0.053 0.000 1.892 122 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 122 A C 2.471 180.057 177.584 0.002 0.000 1.188 122 A CA 2.149 54.199 52.037 0.021 0.000 0.631 122 A CB -1.333 17.687 19.000 0.033 0.000 0.822 122 A HN 0.554 nan 8.150 nan 0.000 0.447 123 C N -1.800 117.488 119.300 -0.021 0.000 2.429 123 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 123 C C 2.948 177.900 174.990 -0.063 0.000 1.262 123 C CA 0.641 59.632 59.018 -0.045 0.000 1.733 123 C CB -1.828 25.899 27.740 -0.021 0.000 2.010 123 C HN 0.782 nan 8.230 nan 0.000 0.483 124 C N 1.025 120.334 119.300 0.015 0.000 2.413 124 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 124 C C 2.955 177.945 174.990 -0.001 0.000 1.265 124 C CA 1.238 60.335 59.018 0.131 0.000 1.752 124 C CB -1.290 26.586 27.740 0.227 0.000 1.998 124 C HN 0.593 nan 8.230 nan 0.000 0.489 125 R N 0.257 120.723 120.500 -0.056 0.000 2.090 125 R HA 0.002 4.342 4.340 -0.000 0.000 0.228 125 R C 2.438 178.321 176.300 -0.695 0.000 1.110 125 R CA 1.384 57.379 56.100 -0.175 0.000 0.973 125 R CB -0.393 29.940 30.300 0.054 0.000 0.869 125 R HN 0.597 nan 8.270 nan 0.000 0.440 126 A N 0.485 122.818 122.820 -0.813 0.000 1.930 126 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 126 A C 2.294 179.420 177.584 -0.762 0.000 1.175 126 A CA 1.618 52.916 52.037 -1.231 0.000 0.627 126 A CB -0.889 17.784 19.000 -0.545 0.000 0.815 126 A HN 0.450 nan 8.150 nan 0.000 0.443 127 G N -0.496 107.964 108.800 -0.567 0.000 2.402 127 G HA2 0.058 4.017 3.960 -0.000 0.000 0.216 127 G HA3 0.058 4.017 3.960 -0.000 0.000 0.216 127 G C 1.737 175.977 174.900 -1.100 0.000 1.162 127 G CA 1.259 45.973 45.100 -0.644 0.000 0.777 127 G HN 0.750 nan 8.290 nan 0.000 0.539 128 A N 1.156 123.256 122.820 -1.200 0.000 1.940 128 A HA 0.240 4.560 4.320 -0.000 0.000 0.219 128 A C 2.759 180.049 177.584 -0.490 0.000 1.176 128 A CA 2.279 53.766 52.037 -0.916 0.000 0.631 128 A CB -0.666 18.100 19.000 -0.391 0.000 0.814 128 A HN 0.754 nan 8.150 nan 0.000 0.446 129 A N -1.127 121.417 122.820 -0.461 0.000 1.968 129 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 129 A C 2.417 179.884 177.584 -0.195 0.000 1.169 129 A CA 1.853 53.740 52.037 -0.251 0.000 0.638 129 A CB -0.758 18.125 19.000 -0.194 0.000 0.812 129 A HN 0.544 nan 8.150 nan 0.000 0.446 130 S N -0.583 114.954 115.700 -0.272 0.000 2.402 130 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 130 S C 1.668 176.191 174.600 -0.129 0.000 1.021 130 S CA 1.226 59.327 58.200 -0.166 0.000 0.974 130 S CB -0.196 62.901 63.200 -0.173 0.000 0.800 130 S HN 0.426 nan 8.310 nan 0.000 0.484 131 K N 0.516 120.809 120.400 -0.178 0.000 2.444 131 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 131 K C 1.234 177.792 176.600 -0.069 0.000 1.024 131 K CA 0.634 56.865 56.287 -0.093 0.000 1.077 131 K CB -0.452 32.015 32.500 -0.054 0.000 0.833 131 K HN 0.488 nan 8.250 nan 0.000 0.517 132 G N 1.897 110.646 108.800 -0.085 0.000 2.249 132 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.273 132 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.273 132 G C -0.086 174.779 174.900 -0.059 0.000 1.036 132 G CA 0.309 45.376 45.100 -0.054 0.000 0.824 132 G HN 0.242 nan 8.290 nan 0.000 0.504 133 L N 0.438 121.608 121.223 -0.088 0.000 2.342 133 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 133 L C -1.798 174.985 176.870 -0.145 0.000 1.008 133 L CA -2.575 52.207 54.840 -0.097 0.000 0.818 133 L CB 2.216 44.248 42.059 -0.044 0.000 1.296 133 L HN -0.110 nan 8.230 nan 0.000 0.427 134 P HA 0.006 nan 4.420 nan 0.000 0.271 134 P C 0.647 177.767 177.300 -0.299 0.000 1.218 134 P CA -0.478 62.443 63.100 -0.298 0.000 0.780 134 P CB 1.129 32.498 31.700 -0.552 0.000 0.901 135 L N 3.675 124.829 121.223 -0.115 0.000 2.064 135 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 135 L C 2.518 179.389 176.870 0.000 0.000 1.077 135 L CA 2.117 56.959 54.840 0.003 0.000 0.766 135 L CB -1.839 40.263 42.059 0.072 0.000 0.890 135 L HN 0.489 nan 8.230 nan 0.000 0.435 136 Y N -1.577 118.723 120.300 -0.001 0.000 2.224 136 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 136 Y C 2.280 178.181 175.900 0.002 0.000 1.146 136 Y CA 1.454 59.537 58.100 -0.028 0.000 1.182 136 Y CB -1.097 37.342 38.460 -0.036 0.000 0.983 136 Y HN 0.105 nan 8.280 nan 0.000 0.524 137 K N -0.405 119.827 120.400 -0.280 0.000 2.103 137 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 137 K C 1.996 178.587 176.600 -0.016 0.000 1.052 137 K CA 1.370 57.587 56.287 -0.117 0.000 0.945 137 K CB -0.497 31.888 32.500 -0.193 0.000 0.722 137 K HN 0.431 nan 8.250 nan 0.000 0.443 138 Y N 1.653 121.878 120.300 -0.125 0.000 2.224 138 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 138 Y C 1.852 177.731 175.900 -0.035 0.000 1.146 138 Y CA 1.261 59.317 58.100 -0.074 0.000 1.182 138 Y CB 0.018 38.431 38.460 -0.078 0.000 0.983 138 Y HN -0.057 nan 8.280 nan 0.000 0.524 139 I N -0.038 120.491 120.570 -0.068 0.000 2.361 139 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 139 I C 2.603 178.650 176.117 -0.117 0.000 1.133 139 I CA 0.991 62.226 61.300 -0.109 0.000 1.413 139 I CB -0.607 37.372 38.000 -0.035 0.000 1.073 139 I HN 0.348 nan 8.210 nan 0.000 0.424 140 A N 1.058 123.835 122.820 -0.072 0.000 1.873 140 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 140 A C 2.475 180.008 177.584 -0.085 0.000 1.186 140 A CA 2.319 54.328 52.037 -0.048 0.000 0.616 140 A CB -1.176 17.823 19.000 -0.001 0.000 0.823 140 A HN 0.502 nan 8.150 nan 0.000 0.442 141 T N -1.428 113.049 114.554 -0.127 0.000 2.833 141 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 141 T C 1.746 176.333 174.700 -0.188 0.000 1.054 141 T CA 1.464 63.481 62.100 -0.138 0.000 1.135 141 T CB -0.522 68.269 68.868 -0.128 0.000 0.869 141 T HN 0.296 nan 8.240 nan 0.000 0.466 142 L N 0.425 121.478 121.223 -0.283 0.000 2.217 142 L HA 0.219 4.559 4.340 -0.000 0.000 0.211 142 L C 3.119 179.913 176.870 -0.127 0.000 1.107 142 L CA 0.957 55.652 54.840 -0.241 0.000 0.783 142 L CB -0.505 41.373 42.059 -0.302 0.000 0.919 142 L HN 0.402 nan 8.230 nan 0.000 0.442 143 A N -0.455 122.305 122.820 -0.100 0.000 2.132 143 A HA 0.302 4.622 4.320 -0.000 0.000 0.213 143 A C 1.559 179.116 177.584 -0.045 0.000 1.154 143 A CA 0.687 52.690 52.037 -0.057 0.000 0.753 143 A CB -0.191 18.786 19.000 -0.039 0.000 0.826 143 A HN 0.442 nan 8.150 nan 0.000 0.469 144 G N 0.162 108.930 108.800 -0.053 0.000 2.291 144 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.271 144 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.271 144 G C -0.053 174.834 174.900 -0.022 0.000 1.099 144 G CA 0.313 45.391 45.100 -0.037 0.000 0.919 144 G HN 0.370 nan 8.290 nan 0.000 0.496 149 K N 0.482 120.903 120.400 0.035 0.000 2.295 149 K HA 0.426 4.746 4.320 -0.000 0.000 0.270 149 K C 0.264 176.888 176.600 0.040 0.000 1.011 149 K CA -0.274 56.038 56.287 0.042 0.000 0.953 149 K CB 0.733 33.253 32.500 0.033 0.000 0.956 149 K HN 0.293 nan 8.250 nan 0.000 0.477 150 M N 1.881 121.510 119.600 0.048 0.000 2.242 150 M HA 0.120 4.600 4.480 -0.000 0.000 0.344 150 M C -0.293 176.020 176.300 0.021 0.000 1.140 150 M CA -0.568 54.757 55.300 0.042 0.000 1.160 150 M CB 0.973 33.611 32.600 0.063 0.000 1.491 150 M HN 0.186 nan 8.290 nan 0.000 0.459 151 V N 4.488 124.408 119.914 0.010 0.000 2.383 151 V HA 0.258 4.378 4.120 -0.000 0.000 0.275 151 V C 0.282 176.369 176.094 -0.012 0.000 1.036 151 V CA -0.605 61.694 62.300 -0.002 0.000 0.889 151 V CB 1.113 32.929 31.823 -0.011 0.000 0.985 151 V HN 0.743 nan 8.190 nan 0.000 0.459 152 M N 8.248 127.852 119.600 0.007 0.000 2.216 152 M HA 0.400 4.880 4.480 -0.000 0.000 0.356 152 M C -2.356 173.936 176.300 -0.014 0.000 1.205 152 M CA -2.698 52.620 55.300 0.030 0.000 1.122 152 M CB 0.996 33.666 32.600 0.116 0.000 1.571 152 M HN 0.322 nan 8.290 nan 0.000 0.464 153 P HA 0.299 nan 4.420 nan 0.000 0.279 153 P C -0.707 176.567 177.300 -0.043 0.000 1.252 153 P CA -0.519 62.550 63.100 -0.051 0.000 0.811 153 P CB 0.973 32.669 31.700 -0.006 0.000 1.035 154 V N 3.953 123.792 119.914 -0.126 0.000 2.488 154 V HA 0.222 4.342 4.120 -0.000 0.000 0.277 154 V C -1.755 174.300 176.094 -0.066 0.000 1.046 154 V CA -1.465 60.758 62.300 -0.128 0.000 0.986 154 V CB 0.663 32.322 31.823 -0.272 0.000 0.989 154 V HN 0.601 nan 8.190 nan 0.000 0.475 155 P HA 0.364 nan 4.420 nan 0.000 0.290 155 P C -1.164 175.771 177.300 -0.608 0.000 1.276 155 P CA -0.446 62.460 63.100 -0.323 0.000 0.808 155 P CB 0.801 32.150 31.700 -0.585 0.000 0.966 156 F N 2.906 122.562 119.950 -0.489 0.000 2.332 156 F HA 0.369 4.896 4.527 -0.000 0.000 0.368 156 F C 0.158 175.758 175.800 -0.334 0.000 1.110 156 F CA -0.461 57.332 58.000 -0.346 0.000 1.087 156 F CB 0.306 39.186 39.000 -0.200 0.000 1.235 156 F HN 0.127 nan 8.300 nan 0.000 0.470 157 F N 1.963 121.937 119.950 0.041 0.000 2.411 157 F HA 0.239 4.766 4.527 -0.000 0.000 0.350 157 F C 0.703 176.536 175.800 0.054 0.000 1.114 157 F CA -0.956 57.041 58.000 -0.004 0.000 1.135 157 F CB 0.497 39.425 39.000 -0.119 0.000 1.120 157 F HN 0.320 nan 8.300 nan 0.000 0.495 158 N N 2.519 121.352 118.700 0.223 0.000 2.452 158 N HA 0.202 4.942 4.740 -0.000 0.000 0.266 158 N C 0.397 176.015 175.510 0.181 0.000 1.175 158 N CA -0.103 53.051 53.050 0.174 0.000 0.945 158 N CB 1.144 39.705 38.487 0.122 0.000 1.063 158 N HN 0.491 nan 8.380 nan 0.000 0.472 159 V N 1.771 121.809 119.914 0.207 0.000 3.250 159 V HA 0.479 4.599 4.120 -0.000 0.000 0.240 159 V C 0.594 176.813 176.094 0.208 0.000 1.275 159 V CA 0.304 62.741 62.300 0.228 0.000 1.206 159 V CB -0.112 31.865 31.823 0.257 0.000 0.976 159 V HN 0.432 nan 8.190 nan 0.000 0.467 160 I N 2.015 122.710 120.570 0.207 0.000 2.466 160 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 160 I C -0.966 175.275 176.117 0.207 0.000 1.026 160 I CA -0.340 61.072 61.300 0.187 0.000 1.078 160 I CB 1.912 39.975 38.000 0.105 0.000 1.249 160 I HN 0.251 nan 8.210 nan 0.000 0.429 161 N N 3.033 121.817 118.700 0.141 0.000 2.466 161 N HA 0.785 5.525 4.740 -0.000 0.000 0.294 161 N C -0.066 175.525 175.510 0.136 0.000 1.129 161 N CA -0.552 52.568 53.050 0.117 0.000 0.931 161 N CB 2.387 40.927 38.487 0.088 0.000 1.193 161 N HN 0.764 nan 8.380 nan 0.000 0.500 162 G N -0.952 107.937 108.800 0.149 0.000 2.871 162 G HA2 0.628 4.588 3.960 -0.000 0.000 0.282 162 G HA3 0.628 4.588 3.960 -0.000 0.000 0.282 162 G C 0.070 175.094 174.900 0.206 0.000 1.212 162 G CA -0.074 45.116 45.100 0.151 0.000 0.812 162 G HN 0.821 nan 8.290 nan 0.000 0.547 163 G N -0.220 108.721 108.800 0.234 0.000 2.614 163 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.303 163 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.303 163 G C 0.973 176.053 174.900 0.300 0.000 1.270 163 G CA 0.984 46.302 45.100 0.363 0.000 0.988 163 G HN 0.732 nan 8.290 nan 0.000 0.551 164 E N 0.248 120.621 120.200 0.288 0.000 2.268 164 E HA -0.048 4.301 4.350 -0.000 0.000 0.195 164 E C 2.044 178.661 176.600 0.027 0.000 0.995 164 E CA 1.391 57.873 56.400 0.136 0.000 0.836 164 E CB -0.259 29.473 29.700 0.052 0.000 0.763 164 E HN 0.718 nan 8.360 nan 0.000 0.491 165 H N 0.003 119.130 119.070 0.095 0.000 2.563 165 H HA 0.224 4.780 4.556 -0.000 0.000 0.272 165 H C 0.435 175.797 175.328 0.057 0.000 1.005 165 H CA 0.737 56.827 56.048 0.069 0.000 1.171 165 H CB 0.287 30.090 29.762 0.069 0.000 1.351 165 H HN 0.111 nan 8.280 nan 0.000 0.602 166 A N -1.262 121.642 122.820 0.139 0.000 2.599 166 A HA 0.577 4.897 4.320 -0.000 0.000 0.290 166 A C 1.058 178.662 177.584 0.032 0.000 1.101 166 A CA -0.247 51.838 52.037 0.080 0.000 0.674 166 A CB 0.469 19.517 19.000 0.079 0.000 1.277 166 A HN 0.173 nan 8.150 nan 0.000 0.419 167 G N 0.333 109.138 108.800 0.009 0.000 3.284 167 G HA2 0.231 4.191 3.960 -0.000 0.000 0.236 167 G HA3 0.231 4.191 3.960 -0.000 0.000 0.236 167 G C 0.115 174.993 174.900 -0.038 0.000 1.158 167 G CA -0.114 44.975 45.100 -0.018 0.000 0.774 167 G HN 0.557 nan 8.290 nan 0.000 0.545 168 N N 0.334 119.012 118.700 -0.036 0.000 2.263 168 N HA 0.192 4.932 4.740 -0.000 0.000 0.239 168 N C 1.563 177.030 175.510 -0.072 0.000 1.317 168 N CA 0.569 53.588 53.050 -0.052 0.000 0.909 168 N CB 0.468 38.930 38.487 -0.042 0.000 1.171 168 N HN 0.008 nan 8.380 nan 0.000 0.492 169 G N -0.856 107.902 108.800 -0.070 0.000 2.939 169 G HA2 0.024 3.984 3.960 -0.000 0.000 0.210 169 G HA3 0.024 3.984 3.960 -0.000 0.000 0.210 169 G C 0.312 175.162 174.900 -0.084 0.000 1.160 169 G CA -0.113 44.934 45.100 -0.089 0.000 0.770 169 G HN 0.367 nan 8.290 nan 0.000 0.543 170 L N 2.020 123.214 121.223 -0.048 0.000 2.534 170 L HA 0.473 4.813 4.340 -0.000 0.000 0.271 170 L C 1.563 178.448 176.870 0.025 0.000 1.178 170 L CA 0.067 54.904 54.840 -0.005 0.000 0.907 170 L CB 0.837 42.919 42.059 0.039 0.000 1.164 170 L HN 0.040 nan 8.230 nan 0.000 0.482 171 A N 6.063 128.892 122.820 0.015 0.000 1.930 171 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 171 A C 0.986 178.696 177.584 0.209 0.000 1.176 171 A CA 0.331 52.419 52.037 0.085 0.000 0.632 171 A CB -0.488 18.355 19.000 -0.262 0.000 0.819 171 A HN 0.651 nan 8.150 nan 0.000 0.445 172 L N 0.195 121.485 121.223 0.112 0.000 2.485 172 L HA 0.008 4.348 4.340 -0.000 0.000 0.275 172 L C 1.666 178.593 176.870 0.095 0.000 1.207 172 L CA -0.034 54.863 54.840 0.095 0.000 0.855 172 L CB 0.463 42.383 42.059 -0.232 0.000 1.114 172 L HN 0.562 nan 8.230 nan 0.000 0.485 173 Q N 1.903 121.762 119.800 0.098 0.000 2.033 173 Q HA 0.015 4.355 4.340 -0.000 0.000 0.196 173 Q C -0.239 175.760 176.000 -0.002 0.000 0.970 173 Q CA 1.028 56.893 55.803 0.102 0.000 0.828 173 Q CB 0.483 29.298 28.738 0.129 0.000 0.895 173 Q HN 0.684 nan 8.270 nan 0.000 0.440 174 E N -0.503 119.643 120.200 -0.090 0.000 2.272 174 E HA 0.364 4.713 4.350 -0.000 0.000 0.269 174 E C -1.661 174.837 176.600 -0.169 0.000 0.877 174 E CA -0.539 55.820 56.400 -0.069 0.000 0.755 174 E CB 1.764 31.441 29.700 -0.038 0.000 1.192 174 E HN 0.047 nan 8.360 nan 0.000 0.422 175 F N 2.273 122.269 119.950 0.077 0.000 2.449 175 F HA 0.399 4.926 4.527 -0.000 0.000 0.342 175 F C -0.657 175.209 175.800 0.110 0.000 1.127 175 F CA -0.681 57.374 58.000 0.092 0.000 0.975 175 F CB 0.836 39.840 39.000 0.006 0.000 1.146 175 F HN 0.204 nan 8.300 nan 0.000 0.444 176 L N 4.295 125.697 121.223 0.299 0.000 2.279 176 L HA 0.684 5.024 4.340 -0.000 0.000 0.262 176 L C -0.432 176.566 176.870 0.214 0.000 1.019 176 L CA -1.060 53.929 54.840 0.248 0.000 0.823 176 L CB 1.896 44.104 42.059 0.247 0.000 1.358 176 L HN 0.455 nan 8.230 nan 0.000 0.432 177 I N -1.158 119.513 120.570 0.169 0.000 2.545 177 I HA 0.954 5.124 4.170 -0.000 0.000 0.292 177 I C -0.861 175.220 176.117 -0.061 0.000 1.040 177 I CA -0.901 60.453 61.300 0.089 0.000 1.068 177 I CB 2.156 40.235 38.000 0.132 0.000 1.251 177 I HN 0.569 nan 8.210 nan 0.000 0.424 178 A N 6.549 129.212 122.820 -0.262 0.000 2.340 178 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 178 A C -2.681 174.712 177.584 -0.318 0.000 1.195 178 A CA -1.508 50.174 52.037 -0.592 0.000 0.769 178 A CB 1.007 19.150 19.000 -1.428 0.000 1.163 178 A HN 0.610 nan 8.150 nan 0.000 0.472 179 P HA 0.109 nan 4.420 nan 0.000 0.237 179 P C 1.107 178.378 177.300 -0.048 0.000 1.788 179 P CA -0.005 63.053 63.100 -0.069 0.000 1.061 179 P CB 0.024 31.684 31.700 -0.067 0.000 1.967 180 V N 0.084 119.959 119.914 -0.066 0.000 2.759 180 V HA -0.012 4.108 4.120 -0.000 0.000 0.256 180 V C 2.092 178.269 176.094 0.138 0.000 1.080 180 V CA 1.968 64.283 62.300 0.025 0.000 1.101 180 V CB -1.723 30.104 31.823 0.006 0.000 0.698 180 V HN 0.292 nan 8.190 nan 0.000 0.477 181 G N -0.037 108.822 108.800 0.099 0.000 2.813 181 G HA2 0.352 4.312 3.960 -0.000 0.000 0.209 181 G HA3 0.352 4.312 3.960 -0.000 0.000 0.209 181 G C 0.766 175.693 174.900 0.045 0.000 1.150 181 G CA 0.412 45.583 45.100 0.117 0.000 0.785 181 G HN 0.949 nan 8.290 nan 0.000 0.535 182 A N 1.081 123.795 122.820 -0.176 0.000 2.425 182 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 182 A C -0.323 177.025 177.584 -0.393 0.000 1.077 182 A CA -0.735 50.953 52.037 -0.581 0.000 0.781 182 A CB 0.898 19.226 19.000 -1.120 0.000 1.020 182 A HN 0.146 nan 8.150 nan 0.000 0.494 183 P HA -0.020 nan 4.420 nan 0.000 0.219 183 P C -0.140 176.987 177.300 -0.289 0.000 1.154 183 P CA 1.186 64.172 63.100 -0.189 0.000 0.826 183 P CB -0.079 31.558 31.700 -0.105 0.000 0.795 184 N N -2.145 116.237 118.700 -0.530 0.000 2.902 184 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 184 N C 0.458 175.522 175.510 -0.743 0.000 1.450 184 N CA -0.892 51.868 53.050 -0.484 0.000 0.819 184 N CB -0.148 38.217 38.487 -0.204 0.000 1.540 184 N HN -0.372 nan 8.380 nan 0.000 0.545 185 I N 0.304 120.657 120.570 -0.360 0.000 2.439 185 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 185 I C 1.828 177.840 176.117 -0.176 0.000 1.139 185 I CA 1.041 62.218 61.300 -0.204 0.000 1.438 185 I CB -0.494 37.532 38.000 0.042 0.000 1.085 185 I HN 0.551 nan 8.210 nan 0.000 0.427 186 R N 0.318 120.728 120.500 -0.151 0.000 2.083 186 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 186 R C 2.013 178.235 176.300 -0.130 0.000 1.137 186 R CA 1.342 57.384 56.100 -0.097 0.000 0.951 186 R CB -0.221 30.039 30.300 -0.066 0.000 0.851 186 R HN 0.361 nan 8.270 nan 0.000 0.434 187 E N 0.587 120.654 120.200 -0.222 0.000 2.106 187 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 187 E C 2.044 178.358 176.600 -0.477 0.000 0.984 187 E CA 1.182 57.421 56.400 -0.268 0.000 0.806 187 E CB -0.229 29.264 29.700 -0.345 0.000 0.750 187 E HN 0.336 nan 8.360 nan 0.000 0.458 188 A N 1.422 123.900 122.820 -0.571 0.000 1.917 188 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 188 A C 2.303 179.814 177.584 -0.121 0.000 1.182 188 A CA 1.322 53.084 52.037 -0.458 0.000 0.633 188 A CB -0.680 18.117 19.000 -0.338 0.000 0.819 188 A HN 0.187 nan 8.150 nan 0.000 0.448 189 I N -1.478 119.056 120.570 -0.060 0.000 2.353 189 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 189 I C 2.692 178.748 176.117 -0.102 0.000 1.119 189 I CA 1.437 62.729 61.300 -0.015 0.000 1.417 189 I CB -0.340 37.661 38.000 0.001 0.000 1.078 189 I HN 0.376 nan 8.210 nan 0.000 0.421 190 R N 0.387 120.872 120.500 -0.026 0.000 2.081 190 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 190 R C 2.466 178.804 176.300 0.063 0.000 1.131 190 R CA 1.746 57.870 56.100 0.041 0.000 0.960 190 R CB -0.284 30.083 30.300 0.111 0.000 0.856 190 R HN 0.178 nan 8.270 nan 0.000 0.436 191 Y N -0.137 119.996 120.300 -0.278 0.000 2.128 191 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 191 Y C 2.473 178.178 175.900 -0.324 0.000 1.154 191 Y CA 1.507 59.296 58.100 -0.519 0.000 1.149 191 Y CB -1.058 36.997 38.460 -0.675 0.000 0.976 191 Y HN 0.253 nan 8.280 nan 0.000 0.505 192 G N -1.800 106.892 108.800 -0.180 0.000 2.402 192 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 192 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 192 G C 2.044 176.633 174.900 -0.519 0.000 1.162 192 G CA 1.166 45.935 45.100 -0.553 0.000 0.777 192 G HN 0.423 nan 8.290 nan 0.000 0.539 193 S N 0.236 115.701 115.700 -0.392 0.000 2.355 193 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 193 S C 2.243 176.918 174.600 0.125 0.000 1.031 193 S CA 1.784 59.873 58.200 -0.185 0.000 0.993 193 S CB -0.290 62.870 63.200 -0.066 0.000 0.859 193 S HN 0.566 nan 8.310 nan 0.000 0.453 194 E N 0.004 120.302 120.200 0.163 0.000 2.051 194 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 194 E C 2.212 179.020 176.600 0.347 0.000 0.991 194 E CA 1.688 58.262 56.400 0.290 0.000 0.799 194 E CB -0.408 29.474 29.700 0.305 0.000 0.748 194 E HN 0.499 nan 8.360 nan 0.000 0.449 195 T N 0.511 115.213 114.554 0.246 0.000 2.746 195 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 195 T C 1.612 176.419 174.700 0.179 0.000 1.039 195 T CA 1.303 63.537 62.100 0.224 0.000 1.142 195 T CB -0.451 68.502 68.868 0.141 0.000 0.866 195 T HN 0.278 nan 8.240 nan 0.000 0.444 196 Y N 1.345 121.615 120.300 -0.049 0.000 2.207 196 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 196 Y C 2.258 178.113 175.900 -0.074 0.000 1.156 196 Y CA 1.591 59.633 58.100 -0.098 0.000 1.182 196 Y CB -0.384 37.890 38.460 -0.309 0.000 0.979 196 Y HN 0.431 nan 8.280 nan 0.000 0.521 197 H N -2.121 117.018 119.070 0.114 0.000 2.428 197 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 197 H C 1.982 177.215 175.328 -0.159 0.000 1.062 197 H CA 1.507 57.530 56.048 -0.043 0.000 1.350 197 H CB -0.083 29.652 29.762 -0.044 0.000 1.403 197 H HN 0.425 nan 8.280 nan 0.000 0.533 198 H N -0.324 118.779 119.070 0.055 0.000 2.395 198 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 198 H C 2.149 177.428 175.328 -0.082 0.000 1.070 198 H CA 1.065 57.108 56.048 -0.008 0.000 1.356 198 H CB -0.085 29.679 29.762 0.003 0.000 1.401 198 H HN 0.247 nan 8.280 nan 0.000 0.524 199 L N 1.765 122.987 121.223 -0.002 0.000 2.083 199 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 199 L C 2.433 179.091 176.870 -0.352 0.000 1.083 199 L CA 1.695 56.458 54.840 -0.128 0.000 0.752 199 L CB -0.478 41.528 42.059 -0.089 0.000 0.899 199 L HN 0.010 nan 8.230 nan 0.000 0.433 200 K N -0.498 119.628 120.400 -0.456 0.000 2.026 200 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 200 K C 2.135 178.524 176.600 -0.352 0.000 1.048 200 K CA 1.802 57.700 56.287 -0.649 0.000 0.929 200 K CB -0.376 31.915 32.500 -0.349 0.000 0.713 200 K HN 0.599 nan 8.250 nan 0.000 0.439 201 N N 0.067 118.652 118.700 -0.193 0.000 2.069 201 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 201 N C 1.783 177.226 175.510 -0.111 0.000 1.031 201 N CA 1.602 54.579 53.050 -0.122 0.000 0.852 201 N CB 0.046 38.483 38.487 -0.083 0.000 1.018 201 N HN 0.022 nan 8.380 nan 0.000 0.423 202 V N 1.954 121.808 119.914 -0.100 0.000 2.255 202 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 202 V C 2.400 178.444 176.094 -0.084 0.000 1.051 202 V CA 1.553 63.805 62.300 -0.079 0.000 1.018 202 V CB -0.476 31.312 31.823 -0.058 0.000 0.641 202 V HN 0.346 nan 8.190 nan 0.000 0.445 203 I N -0.282 120.211 120.570 -0.128 0.000 2.335 203 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 203 I C 2.571 178.672 176.117 -0.028 0.000 1.129 203 I CA 1.742 63.020 61.300 -0.037 0.000 1.402 203 I CB -0.416 37.417 38.000 -0.279 0.000 1.069 203 I HN 0.321 nan 8.210 nan 0.000 0.424 204 K N 1.091 121.423 120.400 -0.113 0.000 2.025 204 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 204 K C 1.816 178.382 176.600 -0.057 0.000 1.049 204 K CA 1.568 57.811 56.287 -0.075 0.000 0.933 204 K CB 0.022 32.472 32.500 -0.084 0.000 0.714 204 K HN 0.247 nan 8.250 nan 0.000 0.438 205 N N 0.837 119.493 118.700 -0.074 0.000 2.309 205 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 205 N C 1.425 176.862 175.510 -0.122 0.000 1.018 205 N CA 1.002 54.003 53.050 -0.082 0.000 0.876 205 N CB 0.101 38.542 38.487 -0.077 0.000 0.972 205 N HN 0.290 nan 8.380 nan 0.000 0.434 206 K N -0.805 119.492 120.400 -0.171 0.000 2.262 206 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 206 K C 0.776 177.090 176.600 -0.477 0.000 1.058 206 K CA 0.394 56.461 56.287 -0.367 0.000 0.974 206 K CB 0.195 32.376 32.500 -0.531 0.000 0.910 206 K HN 0.042 nan 8.250 nan 0.000 0.484 207 Y N -0.247 120.007 120.300 -0.077 0.000 2.462 207 Y HA 0.330 4.880 4.550 -0.000 0.000 0.253 207 Y C 0.679 176.547 175.900 -0.053 0.000 1.095 207 Y CA 0.265 58.327 58.100 -0.063 0.000 1.283 207 Y CB 1.545 39.964 38.460 -0.069 0.000 1.138 207 Y HN 0.235 nan 8.280 nan 0.000 0.522 208 G N -0.066 108.771 108.800 0.062 0.000 2.497 208 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 208 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 208 G C -0.189 174.721 174.900 0.017 0.000 1.288 208 G CA -0.395 44.721 45.100 0.026 0.000 0.899 208 G HN 0.101 nan 8.290 nan 0.000 0.608 209 L N 0.110 121.336 121.223 0.006 0.000 2.046 209 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 209 L C 2.324 179.207 176.870 0.022 0.000 1.077 209 L CA 3.027 57.870 54.840 0.005 0.000 0.747 209 L CB -0.521 41.542 42.059 0.007 0.000 0.896 209 L HN 0.620 nan 8.230 nan 0.000 0.432 210 D N -0.094 120.323 120.400 0.029 0.000 2.309 210 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 210 D C 1.964 178.293 176.300 0.048 0.000 0.968 210 D CA 1.179 55.203 54.000 0.039 0.000 0.882 210 D CB -0.079 40.742 40.800 0.034 0.000 0.918 210 D HN 0.509 nan 8.370 nan 0.000 0.503 211 A N 0.292 123.135 122.820 0.038 0.000 2.238 211 A HA 0.003 4.323 4.320 -0.000 0.000 0.208 211 A C 1.910 179.517 177.584 0.039 0.000 1.177 211 A CA 1.116 53.169 52.037 0.026 0.000 0.804 211 A CB -0.434 18.573 19.000 0.012 0.000 0.823 211 A HN 0.270 nan 8.150 nan 0.000 0.482 212 T N -2.901 111.688 114.554 0.059 0.000 3.069 212 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 212 T C 0.321 175.225 174.700 0.339 0.000 1.053 212 T CA -0.499 61.683 62.100 0.136 0.000 0.964 212 T CB -0.340 68.527 68.868 -0.000 0.000 1.005 212 T HN 0.183 nan 8.240 nan 0.000 0.532 213 N N 2.709 121.535 118.700 0.211 0.000 2.518 213 N HA 0.350 5.090 4.740 -0.000 0.000 0.266 213 N C 0.142 175.748 175.510 0.159 0.000 1.196 213 N CA -0.271 52.875 53.050 0.159 0.000 0.947 213 N CB 1.599 40.147 38.487 0.101 0.000 1.098 213 N HN 0.410 nan 8.380 nan 0.000 0.450 214 V N -1.206 118.756 119.914 0.079 0.000 2.837 214 V HA 0.863 4.983 4.120 -0.000 0.000 0.310 214 V C 0.937 177.042 176.094 0.018 0.000 1.059 214 V CA -0.806 61.485 62.300 -0.015 0.000 1.004 214 V CB 1.029 32.807 31.823 -0.075 0.000 1.045 214 V HN 0.559 nan 8.190 nan 0.000 0.465 215 G N 0.726 109.530 108.800 0.006 0.000 2.543 215 G HA2 0.326 4.286 3.960 -0.000 0.000 0.290 215 G HA3 0.326 4.286 3.960 -0.000 0.000 0.290 215 G C 0.195 175.129 174.900 0.057 0.000 1.310 215 G CA -0.031 45.101 45.100 0.054 0.000 1.025 215 G HN 0.777 nan 8.290 nan 0.000 0.502 216 D N -0.195 120.264 120.400 0.097 0.000 2.172 216 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 216 D C 1.854 178.206 176.300 0.086 0.000 0.999 216 D CA 1.403 55.460 54.000 0.096 0.000 0.856 216 D CB 0.160 41.040 40.800 0.133 0.000 0.934 216 D HN 0.654 nan 8.370 nan 0.000 0.453 217 E N -0.959 119.291 120.200 0.083 0.000 2.463 217 E HA 0.299 4.649 4.350 -0.000 0.000 0.193 217 E C 1.119 177.741 176.600 0.036 0.000 1.041 217 E CA 0.269 56.732 56.400 0.105 0.000 0.879 217 E CB 0.655 30.455 29.700 0.165 0.000 0.997 217 E HN 0.279 nan 8.360 nan 0.000 0.478 218 G N 1.133 109.929 108.800 -0.007 0.000 2.176 218 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 218 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 218 G C 0.555 175.360 174.900 -0.158 0.000 0.979 218 G CA -0.206 44.849 45.100 -0.075 0.000 0.641 218 G HN 0.487 nan 8.290 nan 0.000 0.530 219 G N -0.738 107.985 108.800 -0.129 0.000 2.580 219 G HA2 0.638 4.597 3.960 -0.000 0.000 0.278 219 G HA3 0.638 4.597 3.960 -0.000 0.000 0.278 219 G C -0.250 174.443 174.900 -0.345 0.000 1.212 219 G CA -0.767 44.212 45.100 -0.202 0.000 0.939 219 G HN 0.265 nan 8.290 nan 0.000 0.513 220 F N -0.885 119.094 119.950 0.049 0.000 2.440 220 F HA 0.574 5.101 4.527 -0.000 0.000 0.328 220 F C 0.774 176.560 175.800 -0.024 0.000 1.070 220 F CA -0.686 57.306 58.000 -0.013 0.000 1.011 220 F CB 2.277 41.227 39.000 -0.083 0.000 1.226 220 F HN 0.462 nan 8.300 nan 0.000 0.491 221 A N 2.136 125.051 122.820 0.158 0.000 3.113 221 A HA 0.417 4.737 4.320 -0.000 0.000 0.307 221 A C -2.592 174.952 177.584 -0.067 0.000 1.025 221 A CA -1.311 50.754 52.037 0.046 0.000 1.012 221 A CB -1.003 18.029 19.000 0.054 0.000 1.085 221 A HN 0.381 nan 8.150 nan 0.000 0.519 222 P HA -0.025 nan 4.420 nan 0.000 0.268 222 P C -0.216 176.802 177.300 -0.471 0.000 1.204 222 P CA -0.004 62.785 63.100 -0.518 0.000 0.768 222 P CB 0.527 31.738 31.700 -0.816 0.000 0.842 223 N N 3.129 121.576 118.700 -0.422 0.000 3.059 223 N HA 0.035 4.775 4.740 -0.000 0.000 0.321 223 N C -0.089 175.329 175.510 -0.153 0.000 1.224 223 N CA -0.073 52.862 53.050 -0.191 0.000 1.197 223 N CB -0.997 37.458 38.487 -0.053 0.000 1.453 223 N HN 0.174 nan 8.380 nan 0.000 0.544 224 V N -1.027 118.771 119.914 -0.194 0.000 2.834 224 V HA 0.620 4.740 4.120 -0.000 0.000 0.301 224 V C 1.276 177.337 176.094 -0.056 0.000 1.066 224 V CA -0.259 61.982 62.300 -0.098 0.000 1.052 224 V CB 1.001 32.739 31.823 -0.143 0.000 1.021 224 V HN 0.238 nan 8.190 nan 0.000 0.480 225 A N 3.298 126.101 122.820 -0.029 0.000 1.859 225 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 225 A C 1.400 178.959 177.584 -0.042 0.000 1.238 225 A CA 1.254 53.273 52.037 -0.030 0.000 0.613 225 A CB -0.625 18.368 19.000 -0.011 0.000 0.904 225 A HN 1.285 nan 8.150 nan 0.000 0.457 226 T N -4.886 109.638 114.554 -0.049 0.000 2.938 226 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 226 T C 1.015 175.634 174.700 -0.134 0.000 1.028 226 T CA -0.012 62.056 62.100 -0.054 0.000 1.005 226 T CB 1.489 70.349 68.868 -0.015 0.000 1.157 226 T HN 0.599 nan 8.240 nan 0.000 0.550 227 A N 0.116 122.830 122.820 -0.176 0.000 1.969 227 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 227 A C 2.082 179.321 177.584 -0.576 0.000 1.169 227 A CA 1.456 53.248 52.037 -0.409 0.000 0.635 227 A CB -1.078 17.482 19.000 -0.733 0.000 0.810 227 A HN 0.895 nan 8.150 nan 0.000 0.445 228 E N 0.474 120.464 120.200 -0.350 0.000 2.058 228 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 228 E C 1.910 178.366 176.600 -0.241 0.000 0.997 228 E CA 1.675 57.934 56.400 -0.235 0.000 0.801 228 E CB -0.303 29.418 29.700 0.035 0.000 0.746 228 E HN 0.753 nan 8.360 nan 0.000 0.450 229 E N 0.230 120.322 120.200 -0.180 0.000 2.085 229 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 229 E C 2.062 178.515 176.600 -0.245 0.000 0.994 229 E CA 1.053 57.367 56.400 -0.143 0.000 0.801 229 E CB -0.221 29.435 29.700 -0.073 0.000 0.743 229 E HN 0.288 nan 8.360 nan 0.000 0.453 230 A N 1.313 123.886 122.820 -0.411 0.000 1.877 230 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 230 A C 2.230 179.401 177.584 -0.689 0.000 1.186 230 A CA 1.104 52.785 52.037 -0.594 0.000 0.620 230 A CB -0.700 17.743 19.000 -0.929 0.000 0.822 230 A HN 0.127 nan 8.150 nan 0.000 0.443 231 L N -0.397 120.311 121.223 -0.857 0.000 2.083 231 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 231 L C 2.278 178.880 176.870 -0.447 0.000 1.083 231 L CA 1.667 56.020 54.840 -0.812 0.000 0.752 231 L CB -0.703 40.554 42.059 -1.337 0.000 0.899 231 L HN 0.509 nan 8.230 nan 0.000 0.433 232 N N -0.184 118.349 118.700 -0.279 0.000 2.166 232 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 232 N C 1.927 177.394 175.510 -0.072 0.000 1.019 232 N CA 0.751 53.766 53.050 -0.058 0.000 0.856 232 N CB -0.056 38.428 38.487 -0.006 0.000 0.993 232 N HN 0.269 nan 8.380 nan 0.000 0.426 233 L N 0.847 121.996 121.223 -0.124 0.000 2.017 233 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 233 L C 2.177 179.002 176.870 -0.076 0.000 1.073 233 L CA 0.973 55.762 54.840 -0.084 0.000 0.745 233 L CB -0.524 41.482 42.059 -0.089 0.000 0.894 233 L HN 0.217 nan 8.230 nan 0.000 0.432 234 L N -0.842 120.312 121.223 -0.115 0.000 2.012 234 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 234 L C 2.572 179.434 176.870 -0.013 0.000 1.073 234 L CA 1.052 55.858 54.840 -0.058 0.000 0.748 234 L CB -0.745 41.269 42.059 -0.075 0.000 0.891 234 L HN 0.081 nan 8.230 nan 0.000 0.431 235 V N -0.042 119.868 119.914 -0.006 0.000 2.392 235 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 235 V C 2.495 178.600 176.094 0.019 0.000 1.059 235 V CA 2.071 64.397 62.300 0.045 0.000 1.051 235 V CB -0.547 31.343 31.823 0.112 0.000 0.658 235 V HN 0.522 nan 8.190 nan 0.000 0.455 236 E N 0.322 120.521 120.200 -0.001 0.000 2.028 236 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 236 E C 2.286 178.870 176.600 -0.026 0.000 0.988 236 E CA 1.308 57.698 56.400 -0.016 0.000 0.799 236 E CB -0.249 29.438 29.700 -0.022 0.000 0.755 236 E HN 0.538 nan 8.360 nan 0.000 0.447 237 A N 1.202 124.014 122.820 -0.014 0.000 1.908 237 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 237 A C 2.183 179.760 177.584 -0.011 0.000 1.181 237 A CA 1.386 53.424 52.037 0.002 0.000 0.627 237 A CB -0.673 18.342 19.000 0.025 0.000 0.818 237 A HN 0.361 nan 8.150 nan 0.000 0.445 238 I N -0.682 119.895 120.570 0.012 0.000 2.226 238 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 238 I C 2.562 178.663 176.117 -0.027 0.000 1.100 238 I CA 1.855 63.176 61.300 0.034 0.000 1.374 238 I CB -0.264 37.775 38.000 0.063 0.000 1.057 238 I HN 0.410 nan 8.210 nan 0.000 0.413 239 K N 1.433 121.804 120.400 -0.048 0.000 2.025 239 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 239 K C 2.225 178.725 176.600 -0.166 0.000 1.049 239 K CA 1.488 57.724 56.287 -0.084 0.000 0.933 239 K CB -0.118 32.349 32.500 -0.055 0.000 0.714 239 K HN 0.260 nan 8.250 nan 0.000 0.438 240 A N 0.881 123.583 122.820 -0.197 0.000 1.972 240 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 240 A C 2.208 179.400 177.584 -0.653 0.000 1.169 240 A CA 1.808 53.647 52.037 -0.330 0.000 0.635 240 A CB -0.628 18.223 19.000 -0.249 0.000 0.810 240 A HN 0.487 nan 8.150 nan 0.000 0.446 241 A N -1.866 120.593 122.820 -0.601 0.000 2.119 241 A HA 0.384 4.704 4.320 -0.000 0.000 0.216 241 A C 1.875 179.096 177.584 -0.605 0.000 1.152 241 A CA 1.307 53.009 52.037 -0.558 0.000 0.708 241 A CB -0.875 18.098 19.000 -0.045 0.000 0.805 241 A HN 1.918 nan 8.150 nan 0.000 0.460 242 G N -2.502 106.013 108.800 -0.475 0.000 2.147 242 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 242 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 242 G C 0.107 174.664 174.900 -0.572 0.000 1.005 242 G CA 0.546 45.349 45.100 -0.494 0.000 0.713 242 G HN 0.538 nan 8.290 nan 0.000 0.515 243 Y N 0.203 120.417 120.300 -0.143 0.000 2.681 243 Y HA 0.373 4.923 4.550 -0.000 0.000 0.267 243 Y C 1.168 177.049 175.900 -0.031 0.000 1.166 243 Y CA -0.824 57.209 58.100 -0.111 0.000 1.209 243 Y CB 0.512 38.887 38.460 -0.142 0.000 1.161 243 Y HN 0.323 nan 8.280 nan 0.000 0.534 244 E N 1.236 121.469 120.200 0.055 0.000 2.493 244 E HA 0.124 4.474 4.350 -0.000 0.000 0.255 244 E C 1.232 177.879 176.600 0.078 0.000 0.999 244 E CA 1.379 57.813 56.400 0.057 0.000 0.934 244 E CB 0.477 30.187 29.700 0.015 0.000 0.940 244 E HN 0.738 nan 8.360 nan 0.000 0.473 245 G N 5.432 114.288 108.800 0.093 0.000 2.284 245 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.230 245 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.230 245 G C 1.027 175.998 174.900 0.119 0.000 1.021 245 G CA 0.457 45.614 45.100 0.095 0.000 0.619 245 G HN 0.555 nan 8.290 nan 0.000 0.510 246 K N -0.287 120.208 120.400 0.158 0.000 2.354 246 K HA 0.454 4.774 4.320 -0.000 0.000 0.194 246 K C 0.655 177.348 176.600 0.154 0.000 1.045 246 K CA 0.299 56.701 56.287 0.191 0.000 1.026 246 K CB 0.768 33.458 32.500 0.316 0.000 0.866 246 K HN 0.411 nan 8.250 nan 0.000 0.530 247 I N 2.080 122.731 120.570 0.135 0.000 2.406 247 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 247 I C -0.231 175.922 176.117 0.059 0.000 0.999 247 I CA -0.891 60.457 61.300 0.080 0.000 1.124 247 I CB 1.476 39.534 38.000 0.098 0.000 1.289 247 I HN -0.141 nan 8.210 nan 0.000 0.441 248 K N 6.020 126.421 120.400 0.003 0.000 2.280 248 K HA 0.695 5.015 4.320 -0.000 0.000 0.234 248 K C -0.565 176.054 176.600 0.032 0.000 1.028 248 K CA -0.806 55.497 56.287 0.027 0.000 0.882 248 K CB 2.197 34.700 32.500 0.006 0.000 1.194 248 K HN 0.444 nan 8.250 nan 0.000 0.458 249 I N 0.322 120.951 120.570 0.099 0.000 2.750 249 I HA 0.592 4.762 4.170 -0.000 0.000 0.308 249 I C -0.347 175.886 176.117 0.193 0.000 1.016 249 I CA -0.932 60.460 61.300 0.154 0.000 1.098 249 I CB 2.006 40.119 38.000 0.189 0.000 1.279 249 I HN 0.602 nan 8.210 nan 0.000 0.454 250 A N 3.954 126.921 122.820 0.245 0.000 2.606 250 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 250 A C -1.479 176.239 177.584 0.224 0.000 1.082 250 A CA -0.442 51.709 52.037 0.190 0.000 0.685 250 A CB 1.757 20.915 19.000 0.263 0.000 1.284 250 A HN 0.676 nan 8.150 nan 0.000 0.408 251 F N -0.593 119.333 119.950 -0.040 0.000 2.654 251 F HA 0.756 5.283 4.527 -0.000 0.000 0.308 251 F C -1.362 174.299 175.800 -0.231 0.000 1.108 251 F CA -0.878 56.981 58.000 -0.235 0.000 0.957 251 F CB 1.642 40.311 39.000 -0.552 0.000 1.309 251 F HN 0.427 nan 8.300 nan 0.000 0.446 252 D N 1.897 122.281 120.400 -0.027 0.000 2.441 252 D HA 0.550 5.190 4.640 -0.000 0.000 0.231 252 D C 0.508 176.817 176.300 0.016 0.000 1.073 252 D CA -0.129 53.835 54.000 -0.060 0.000 0.850 252 D CB 1.936 42.697 40.800 -0.065 0.000 1.062 252 D HN 0.836 nan 8.370 nan 0.000 0.524 253 A N 3.772 126.623 122.820 0.051 0.000 1.897 253 A HA 0.333 4.653 4.320 -0.000 0.000 0.215 253 A C 1.475 179.115 177.584 0.094 0.000 1.181 253 A CA 1.167 53.282 52.037 0.131 0.000 0.620 253 A CB -0.601 18.470 19.000 0.118 0.000 0.821 253 A HN 1.467 nan 8.150 nan 0.000 0.443 254 A N -1.963 120.841 122.820 -0.027 0.000 2.800 254 A HA 0.013 4.333 4.320 -0.000 0.000 0.292 254 A C 1.535 178.991 177.584 -0.213 0.000 1.474 254 A CA 1.190 53.195 52.037 -0.053 0.000 0.744 254 A CB -2.119 16.903 19.000 0.037 0.000 1.044 254 A HN 1.996 nan 8.150 nan 0.000 0.489 255 A N -0.282 122.313 122.820 -0.374 0.000 2.032 255 A HA -0.000 4.320 4.320 -0.000 0.000 0.221 255 A C 2.385 179.619 177.584 -0.583 0.000 1.165 255 A CA 2.400 53.928 52.037 -0.848 0.000 0.645 255 A CB -0.726 17.940 19.000 -0.556 0.000 0.807 255 A HN 1.500 nan 8.150 nan 0.000 0.453 256 S N -0.062 115.484 115.700 -0.256 0.000 2.383 256 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 256 S C 1.789 176.307 174.600 -0.135 0.000 1.030 256 S CA 1.351 59.478 58.200 -0.122 0.000 1.002 256 S CB -0.283 62.881 63.200 -0.060 0.000 0.829 256 S HN 0.644 nan 8.310 nan 0.000 0.467 257 E N 1.082 121.163 120.200 -0.198 0.000 2.160 257 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 257 E C 1.235 177.663 176.600 -0.287 0.000 0.991 257 E CA 0.890 57.192 56.400 -0.163 0.000 0.810 257 E CB -0.267 29.398 29.700 -0.057 0.000 0.742 257 E HN 0.868 nan 8.360 nan 0.000 0.466 258 F N -1.891 117.913 119.950 -0.244 0.000 2.708 258 F HA 0.320 4.847 4.527 -0.000 0.000 0.300 258 F C 0.125 175.929 175.800 0.006 0.000 1.118 258 F CA -1.310 56.481 58.000 -0.347 0.000 1.307 258 F CB -0.377 38.365 39.000 -0.430 0.000 0.986 258 F HN -0.256 nan 8.300 nan 0.000 0.522 259 Y N 2.769 122.980 120.300 -0.148 0.000 2.310 259 Y HA 0.557 5.107 4.550 -0.000 0.000 0.326 259 Y C -0.457 175.354 175.900 -0.148 0.000 1.151 259 Y CA -1.270 56.683 58.100 -0.246 0.000 1.195 259 Y CB 0.972 39.227 38.460 -0.343 0.000 1.210 259 Y HN -0.068 nan 8.280 nan 0.000 0.483 260 K N 6.459 126.405 120.400 -0.757 0.000 2.478 260 K HA 0.102 4.422 4.320 -0.000 0.000 0.236 260 K C 0.374 176.471 176.600 -0.838 0.000 1.021 260 K CA -0.317 55.649 56.287 -0.535 0.000 1.010 260 K CB 1.329 33.682 32.500 -0.246 0.000 1.331 260 K HN 0.935 nan 8.250 nan 0.000 0.470 261 Q N 1.373 120.755 119.800 -0.696 0.000 2.226 261 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 261 Q C 0.016 175.884 176.000 -0.219 0.000 0.975 261 Q CA 1.827 57.382 55.803 -0.414 0.000 0.866 261 Q CB 0.384 29.117 28.738 -0.008 0.000 0.915 261 Q HN 0.366 nan 8.270 nan 0.000 0.440 262 D N 0.362 120.648 120.400 -0.190 0.000 2.144 262 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 262 D C 1.325 177.548 176.300 -0.129 0.000 0.984 262 D CA 1.383 55.311 54.000 -0.119 0.000 0.834 262 D CB -0.025 40.714 40.800 -0.102 0.000 0.955 262 D HN 0.451 nan 8.370 nan 0.000 0.465 263 E N -0.100 119.985 120.200 -0.191 0.000 2.447 263 E HA 0.029 4.379 4.350 -0.000 0.000 0.204 263 E C -0.327 176.174 176.600 -0.165 0.000 0.977 263 E CA -0.064 56.236 56.400 -0.167 0.000 0.950 263 E CB 0.256 29.837 29.700 -0.199 0.000 0.975 263 E HN -0.048 nan 8.360 nan 0.000 0.496 264 K N 0.924 121.154 120.400 -0.283 0.000 3.162 264 K HA -0.187 4.132 4.320 -0.000 0.000 0.268 264 K C -1.032 175.494 176.600 -0.123 0.000 1.062 264 K CA 0.770 56.928 56.287 -0.217 0.000 0.769 264 K CB -1.119 31.387 32.500 0.009 0.000 1.274 264 K HN 0.086 nan 8.250 nan 0.000 0.478 265 K N -0.177 120.051 120.400 -0.287 0.000 2.533 265 K HA 0.469 4.789 4.320 -0.000 0.000 0.272 265 K C -1.022 175.508 176.600 -0.117 0.000 0.985 265 K CA -0.922 55.341 56.287 -0.039 0.000 0.876 265 K CB 1.277 33.830 32.500 0.088 0.000 1.452 265 K HN -0.005 nan 8.250 nan 0.000 0.439 266 Y N 0.115 120.583 120.300 0.279 0.000 2.457 266 Y HA 0.301 4.851 4.550 -0.000 0.000 0.333 266 Y C -0.214 175.819 175.900 0.222 0.000 1.119 266 Y CA -0.463 57.854 58.100 0.362 0.000 1.143 266 Y CB 1.389 40.125 38.460 0.459 0.000 1.230 266 Y HN 0.462 nan 8.280 nan 0.000 0.469 267 D N 2.027 122.641 120.400 0.356 0.000 2.421 267 D HA 0.244 4.884 4.640 -0.000 0.000 0.254 267 D C -0.091 176.151 176.300 -0.096 0.000 1.238 267 D CA -0.228 53.758 54.000 -0.022 0.000 0.919 267 D CB 0.958 41.672 40.800 -0.144 0.000 1.152 267 D HN 0.586 nan 8.370 nan 0.000 0.552 268 L N 1.668 122.756 121.223 -0.225 0.000 2.465 268 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 268 L C 0.388 177.172 176.870 -0.144 0.000 1.145 268 L CA 0.750 55.388 54.840 -0.336 0.000 0.834 268 L CB 0.135 42.056 42.059 -0.230 0.000 0.944 268 L HN 0.262 nan 8.230 nan 0.000 0.451 269 D N -1.446 118.901 120.400 -0.089 0.000 2.755 269 D HA 0.020 4.660 4.640 -0.000 0.000 0.257 269 D C 1.126 177.410 176.300 -0.027 0.000 1.291 269 D CA -0.239 53.718 54.000 -0.072 0.000 0.836 269 D CB 0.123 40.879 40.800 -0.074 0.000 1.059 269 D HN 0.366 nan 8.370 nan 0.000 0.486 270 Y N 0.222 120.478 120.300 -0.074 0.000 2.574 270 Y HA 0.104 4.654 4.550 -0.000 0.000 0.294 270 Y C 1.026 176.938 175.900 0.019 0.000 1.142 270 Y CA 0.573 58.675 58.100 0.003 0.000 1.314 270 Y CB 0.058 38.566 38.460 0.080 0.000 0.991 270 Y HN -0.226 nan 8.280 nan 0.000 0.555 271 K N 0.562 120.674 120.400 -0.480 0.000 2.498 271 K HA 0.303 4.623 4.320 -0.000 0.000 0.207 271 K C -0.260 176.229 176.600 -0.186 0.000 1.033 271 K CA 0.209 56.251 56.287 -0.410 0.000 1.138 271 K CB -0.039 32.130 32.500 -0.551 0.000 0.860 271 K HN 0.364 nan 8.250 nan 0.000 0.490 278 S N 1.270 116.986 115.700 0.027 0.000 2.521 278 S HA 0.814 5.284 4.470 -0.000 0.000 0.278 278 S C 0.186 174.820 174.600 0.056 0.000 1.140 278 S CA -0.428 57.782 58.200 0.016 0.000 1.028 278 S CB 0.540 63.727 63.200 -0.023 0.000 1.203 278 S HN 0.879 nan 8.310 nan 0.000 0.491 279 K N 1.473 121.895 120.400 0.037 0.000 2.253 279 K HA 0.263 4.583 4.320 -0.000 0.000 0.277 279 K C -0.698 175.946 176.600 0.073 0.000 1.053 279 K CA -0.171 56.167 56.287 0.085 0.000 0.892 279 K CB -0.251 32.282 32.500 0.055 0.000 1.102 279 K HN 0.655 nan 8.250 nan 0.000 0.469 280 H N 4.802 123.896 119.070 0.040 0.000 2.886 280 H HA 0.081 4.637 4.556 -0.000 0.000 0.329 280 H C -0.094 175.280 175.328 0.077 0.000 1.044 280 H CA 0.120 56.205 56.048 0.062 0.000 1.456 280 H CB 0.600 30.388 29.762 0.044 0.000 1.464 280 H HN 0.374 nan 8.280 nan 0.000 0.573 281 L N 2.790 124.124 121.223 0.185 0.000 2.343 281 L HA 0.208 4.548 4.340 -0.000 0.000 0.275 281 L C 1.218 178.255 176.870 0.279 0.000 1.056 281 L CA -0.737 54.207 54.840 0.174 0.000 0.804 281 L CB 1.473 43.594 42.059 0.103 0.000 1.203 281 L HN 0.660 nan 8.230 nan 0.000 0.440 282 T N -1.513 113.175 114.554 0.223 0.000 2.849 282 T HA 0.269 4.619 4.350 -0.000 0.000 0.276 282 T C 1.311 176.202 174.700 0.319 0.000 0.971 282 T CA -0.109 62.151 62.100 0.267 0.000 0.949 282 T CB 1.403 70.368 68.868 0.162 0.000 1.093 282 T HN 0.672 nan 8.240 nan 0.000 0.545 283 G N 0.096 109.093 108.800 0.327 0.000 2.476 283 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 283 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 283 G C 1.423 176.393 174.900 0.117 0.000 1.164 283 G CA 0.538 45.768 45.100 0.216 0.000 0.768 283 G HN 0.767 nan 8.290 nan 0.000 0.560 284 E N 0.670 120.921 120.200 0.086 0.000 2.051 284 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 284 E C 2.688 179.326 176.600 0.063 0.000 0.991 284 E CA 0.850 57.291 56.400 0.068 0.000 0.799 284 E CB -0.190 29.544 29.700 0.056 0.000 0.748 284 E HN 0.254 nan 8.360 nan 0.000 0.449 285 K N 0.790 121.225 120.400 0.059 0.000 2.026 285 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 285 K C 2.289 178.850 176.600 -0.066 0.000 1.048 285 K CA 0.480 56.773 56.287 0.010 0.000 0.929 285 K CB -0.866 31.652 32.500 0.029 0.000 0.713 285 K HN 0.100 nan 8.250 nan 0.000 0.439 286 L N 2.208 123.395 121.223 -0.060 0.000 2.042 286 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 286 L C 2.413 179.026 176.870 -0.429 0.000 1.076 286 L CA 1.876 56.537 54.840 -0.298 0.000 0.749 286 L CB -0.507 41.388 42.059 -0.273 0.000 0.893 286 L HN 0.154 nan 8.230 nan 0.000 0.432 287 K N -0.360 120.030 120.400 -0.016 0.000 2.032 287 K HA -0.247 4.073 4.320 -0.000 0.000 0.209 287 K C 1.929 178.581 176.600 0.087 0.000 1.048 287 K CA 2.114 58.524 56.287 0.204 0.000 0.927 287 K CB -0.223 32.480 32.500 0.338 0.000 0.712 287 K HN 0.522 nan 8.250 nan 0.000 0.441 288 E N 0.113 120.311 120.200 -0.003 0.000 2.118 288 E HA -0.178 4.171 4.350 -0.000 0.000 0.195 288 E C 2.006 178.503 176.600 -0.171 0.000 0.992 288 E CA 1.427 57.805 56.400 -0.038 0.000 0.804 288 E CB -0.008 29.668 29.700 -0.039 0.000 0.741 288 E HN 0.137 nan 8.360 nan 0.000 0.458 289 V N 0.726 120.420 119.914 -0.366 0.000 2.295 289 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 289 V C 1.926 177.495 176.094 -0.874 0.000 1.049 289 V CA 1.800 63.693 62.300 -0.680 0.000 1.024 289 V CB -0.659 30.658 31.823 -0.843 0.000 0.648 289 V HN 0.239 nan 8.190 nan 0.000 0.447 290 Y N 0.902 120.906 120.300 -0.493 0.000 2.145 290 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 290 Y C 2.566 178.522 175.900 0.093 0.000 1.145 290 Y CA 1.229 59.229 58.100 -0.167 0.000 1.148 290 Y CB -0.858 37.642 38.460 0.065 0.000 0.981 290 Y HN 0.334 nan 8.280 nan 0.000 0.507 291 E N -0.502 119.865 120.200 0.279 0.000 2.209 291 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 291 E C 2.460 179.146 176.600 0.144 0.000 0.993 291 E CA 0.879 57.415 56.400 0.226 0.000 0.819 291 E CB -0.449 29.352 29.700 0.168 0.000 0.745 291 E HN 0.589 nan 8.360 nan 0.000 0.477 292 G N 0.702 109.516 108.800 0.025 0.000 2.394 292 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 292 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 292 G C 0.990 176.010 174.900 0.201 0.000 1.165 292 G CA 0.289 45.401 45.100 0.020 0.000 0.784 292 G HN 0.212 nan 8.290 nan 0.000 0.535 293 W N 0.844 122.295 121.300 0.252 0.000 2.418 293 W HA 0.174 4.834 4.660 -0.000 0.000 0.292 293 W C 2.438 179.176 176.519 0.364 0.000 1.213 293 W CA 0.028 57.585 57.345 0.354 0.000 1.283 293 W CB -1.162 28.513 29.460 0.359 0.000 1.119 293 W HN 0.160 nan 8.180 nan 0.000 0.542 294 L N 0.518 122.062 121.223 0.535 0.000 2.042 294 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 294 L C 2.374 179.406 176.870 0.270 0.000 1.076 294 L CA 1.538 56.611 54.840 0.388 0.000 0.749 294 L CB -0.809 41.433 42.059 0.305 0.000 0.893 294 L HN -0.065 nan 8.230 nan 0.000 0.432 295 K N -0.173 120.356 120.400 0.214 0.000 2.228 295 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 295 K C 2.084 178.738 176.600 0.090 0.000 1.051 295 K CA 0.797 57.162 56.287 0.130 0.000 0.960 295 K CB 0.065 32.620 32.500 0.091 0.000 0.743 295 K HN 0.177 nan 8.250 nan 0.000 0.458 296 K N -0.331 120.127 120.400 0.096 0.000 2.323 296 K HA 0.030 4.350 4.320 -0.000 0.000 0.197 296 K C -0.330 176.078 176.600 -0.321 0.000 1.043 296 K CA 0.496 56.708 56.287 -0.125 0.000 0.997 296 K CB 0.419 32.811 32.500 -0.181 0.000 0.807 296 K HN -0.064 nan 8.250 nan 0.000 0.497 297 Y N -0.207 120.194 120.300 0.168 0.000 2.602 297 Y HA 0.306 4.856 4.550 -0.000 0.000 0.342 297 Y C -2.257 173.733 175.900 0.150 0.000 1.029 297 Y CA -2.727 55.457 58.100 0.140 0.000 1.080 297 Y CB 1.422 39.965 38.460 0.139 0.000 1.284 297 Y HN -0.078 nan 8.280 nan 0.000 0.485 298 P HA 0.213 nan 4.420 nan 0.000 0.220 298 P C -0.642 176.793 177.300 0.226 0.000 1.806 298 P CA 0.522 63.753 63.100 0.218 0.000 0.976 298 P CB -0.557 31.244 31.700 0.168 0.000 1.952 299 I N 2.502 123.236 120.570 0.273 0.000 2.312 299 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 299 I C 1.961 178.199 176.117 0.202 0.000 1.031 299 I CA -0.496 60.967 61.300 0.270 0.000 1.293 299 I CB 1.213 39.450 38.000 0.395 0.000 1.403 299 I HN 0.104 nan 8.210 nan 0.000 0.484 300 I N 1.641 122.315 120.570 0.173 0.000 3.941 300 I HA 0.287 4.457 4.170 -0.000 0.000 0.321 300 I C 0.588 176.814 176.117 0.182 0.000 1.284 300 I CA 0.182 61.598 61.300 0.194 0.000 1.226 300 I CB 0.620 38.767 38.000 0.244 0.000 1.045 300 I HN 0.458 nan 8.210 nan 0.000 0.420 301 S N 0.587 116.339 115.700 0.086 0.000 2.543 301 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 301 S C -1.110 173.320 174.600 -0.284 0.000 1.148 301 S CA -0.423 57.761 58.200 -0.027 0.000 0.914 301 S CB 2.155 65.375 63.200 0.033 0.000 1.096 301 S HN 0.039 nan 8.310 nan 0.000 0.471 302 V N 4.319 124.017 119.914 -0.359 0.000 2.483 302 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 302 V C -0.127 175.714 176.094 -0.422 0.000 1.027 302 V CA -0.664 61.227 62.300 -0.681 0.000 0.855 302 V CB 1.511 32.928 31.823 -0.677 0.000 0.995 302 V HN 0.904 nan 8.190 nan 0.000 0.424 303 E N 3.231 123.184 120.200 -0.412 0.000 2.204 303 E HA 0.298 4.648 4.350 -0.000 0.000 0.276 303 E C -0.627 175.854 176.600 -0.198 0.000 0.974 303 E CA -0.579 55.681 56.400 -0.234 0.000 0.815 303 E CB 0.989 30.573 29.700 -0.193 0.000 1.119 303 E HN 0.725 nan 8.360 nan 0.000 0.393 304 D N 4.322 124.677 120.400 -0.074 0.000 2.755 304 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 304 D C -1.768 174.368 176.300 -0.273 0.000 1.211 304 D CA 0.397 54.386 54.000 -0.020 0.000 0.663 304 D CB -0.389 40.396 40.800 -0.026 0.000 0.983 304 D HN 0.462 nan 8.370 nan 0.000 0.407 305 P HA -0.078 nan 4.420 nan 0.000 0.226 305 P C 0.290 176.762 177.300 -1.380 0.000 1.153 305 P CA 0.936 63.368 63.100 -1.112 0.000 0.777 305 P CB 0.293 31.003 31.700 -1.650 0.000 0.794 306 F N -1.078 118.406 119.950 -0.776 0.000 2.675 306 F HA 0.365 4.892 4.527 -0.000 0.000 0.324 306 F C 0.613 176.319 175.800 -0.155 0.000 1.106 306 F CA -1.375 56.280 58.000 -0.575 0.000 0.970 306 F CB -0.052 38.530 39.000 -0.696 0.000 1.385 306 F HN -0.367 nan 8.300 nan 0.000 0.489 307 D N 0.718 121.218 120.400 0.167 0.000 2.443 307 D HA -0.057 4.583 4.640 -0.000 0.000 0.234 307 D C 1.110 177.405 176.300 -0.008 0.000 1.172 307 D CA 0.565 54.520 54.000 -0.076 0.000 0.878 307 D CB 0.834 41.240 40.800 -0.656 0.000 1.204 307 D HN 0.631 nan 8.370 nan 0.000 0.453 308 Q N 0.780 120.537 119.800 -0.072 0.000 2.217 308 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 308 Q C 0.073 175.940 176.000 -0.221 0.000 0.988 308 Q CA 1.636 57.370 55.803 -0.116 0.000 0.878 308 Q CB 0.183 28.905 28.738 -0.026 0.000 0.909 308 Q HN 0.511 nan 8.270 nan 0.000 0.424 309 D N -0.095 120.231 120.400 -0.125 0.000 2.501 309 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 309 D C -0.828 175.489 176.300 0.029 0.000 1.202 309 D CA 0.042 54.026 54.000 -0.027 0.000 0.829 309 D CB 0.399 41.284 40.800 0.142 0.000 1.023 309 D HN 0.120 nan 8.370 nan 0.000 0.499 310 D N 0.128 120.487 120.400 -0.068 0.000 2.639 310 D HA 0.073 4.713 4.640 -0.000 0.000 0.233 310 D C 0.862 177.230 176.300 0.113 0.000 1.161 310 D CA -0.514 53.509 54.000 0.038 0.000 1.003 310 D CB -0.426 40.368 40.800 -0.010 0.000 1.034 310 D HN -0.061 nan 8.370 nan 0.000 0.514 311 F N 1.363 121.372 119.950 0.098 0.000 2.186 311 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 311 F C 2.543 178.397 175.800 0.089 0.000 1.090 311 F CA 0.920 58.978 58.000 0.097 0.000 1.307 311 F CB -0.276 38.737 39.000 0.022 0.000 1.019 311 F HN 0.383 nan 8.300 nan 0.000 0.489 312 A N -0.232 122.715 122.820 0.212 0.000 1.892 312 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 312 A C 2.381 179.949 177.584 -0.026 0.000 1.188 312 A CA 2.473 54.566 52.037 0.094 0.000 0.631 312 A CB -1.197 17.845 19.000 0.071 0.000 0.822 312 A HN 0.339 nan 8.150 nan 0.000 0.447 313 S N -1.181 114.397 115.700 -0.204 0.000 2.383 313 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 313 S C 1.619 175.780 174.600 -0.732 0.000 1.026 313 S CA 1.270 59.050 58.200 -0.699 0.000 0.981 313 S CB -0.525 61.865 63.200 -1.350 0.000 0.818 313 S HN 0.515 nan 8.310 nan 0.000 0.472 314 F N 2.282 121.984 119.950 -0.414 0.000 2.069 314 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 314 F C 2.827 178.667 175.800 0.067 0.000 1.113 314 F CA 1.376 59.356 58.000 -0.034 0.000 1.214 314 F CB -0.703 38.287 39.000 -0.018 0.000 0.978 314 F HN 0.100 nan 8.300 nan 0.000 0.474 315 S N -0.040 115.806 115.700 0.242 0.000 2.359 315 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 315 S C 2.318 176.990 174.600 0.120 0.000 1.035 315 S CA 1.163 59.468 58.200 0.176 0.000 1.018 315 S CB -0.867 62.424 63.200 0.153 0.000 0.876 315 S HN 0.402 nan 8.310 nan 0.000 0.448 316 A N 0.945 123.811 122.820 0.077 0.000 1.877 316 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 316 A C 1.933 179.592 177.584 0.124 0.000 1.186 316 A CA 1.573 53.651 52.037 0.068 0.000 0.620 316 A CB -0.880 18.136 19.000 0.026 0.000 0.822 316 A HN 0.489 nan 8.150 nan 0.000 0.443 317 F N 1.285 121.239 119.950 0.007 0.000 2.102 317 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 317 F C 2.438 178.284 175.800 0.077 0.000 1.105 317 F CA 2.267 60.323 58.000 0.094 0.000 1.239 317 F CB -0.714 38.434 39.000 0.246 0.000 0.991 317 F HN 0.190 nan 8.300 nan 0.000 0.474 318 T N 0.353 114.941 114.554 0.057 0.000 2.915 318 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 318 T C 1.980 176.636 174.700 -0.075 0.000 1.071 318 T CA 1.446 63.508 62.100 -0.063 0.000 1.132 318 T CB -0.274 68.629 68.868 0.060 0.000 0.878 318 T HN 0.264 nan 8.240 nan 0.000 0.479 319 K N 0.700 121.089 120.400 -0.019 0.000 2.103 319 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 319 K C 1.494 178.067 176.600 -0.044 0.000 1.052 319 K CA 1.380 57.659 56.287 -0.012 0.000 0.945 319 K CB 0.056 32.568 32.500 0.020 0.000 0.722 319 K HN 0.154 nan 8.250 nan 0.000 0.443 320 D N 0.012 120.369 120.400 -0.072 0.000 2.120 320 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 320 D C 1.826 178.051 176.300 -0.125 0.000 0.972 320 D CA 1.631 55.586 54.000 -0.075 0.000 0.837 320 D CB 0.080 40.854 40.800 -0.043 0.000 0.989 320 D HN 0.264 nan 8.370 nan 0.000 0.469 321 V N -2.266 117.494 119.914 -0.256 0.000 3.431 321 V HA 0.369 4.489 4.120 -0.000 0.000 0.253 321 V C 2.137 178.111 176.094 -0.201 0.000 1.184 321 V CA 0.912 63.060 62.300 -0.252 0.000 1.104 321 V CB -0.327 31.245 31.823 -0.418 0.000 0.799 321 V HN 0.102 nan 8.190 nan 0.000 0.462 322 G N 1.129 109.806 108.800 -0.205 0.000 2.740 322 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.224 322 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.224 322 G C 1.409 176.262 174.900 -0.078 0.000 1.156 322 G CA 1.754 46.775 45.100 -0.132 0.000 0.766 322 G HN 0.683 nan 8.290 nan 0.000 0.623 323 E N -0.308 119.860 120.200 -0.054 0.000 2.160 323 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 323 E C 2.317 178.903 176.600 -0.024 0.000 0.991 323 E CA 1.491 57.874 56.400 -0.028 0.000 0.810 323 E CB -0.024 29.664 29.700 -0.020 0.000 0.742 323 E HN 0.395 nan 8.360 nan 0.000 0.466 324 K N -0.587 119.794 120.400 -0.032 0.000 2.287 324 K HA 0.125 4.445 4.320 -0.000 0.000 0.199 324 K C -0.157 176.440 176.600 -0.004 0.000 1.061 324 K CA 0.636 56.917 56.287 -0.010 0.000 0.976 324 K CB 0.710 33.211 32.500 0.002 0.000 0.898 324 K HN -0.087 nan 8.250 nan 0.000 0.492 325 T N 0.775 115.307 114.554 -0.036 0.000 2.888 325 T HA 0.274 4.624 4.350 -0.000 0.000 0.284 325 T C -1.137 173.525 174.700 -0.063 0.000 1.017 325 T CA -0.613 61.473 62.100 -0.023 0.000 1.022 325 T CB 1.791 70.639 68.868 -0.033 0.000 1.013 325 T HN 0.062 nan 8.240 nan 0.000 0.465 326 Q N 1.854 121.637 119.800 -0.028 0.000 2.267 326 Q HA 0.479 4.819 4.340 -0.000 0.000 0.255 326 Q C -1.356 174.588 176.000 -0.093 0.000 0.923 326 Q CA -0.473 55.287 55.803 -0.072 0.000 0.925 326 Q CB 0.707 29.439 28.738 -0.010 0.000 1.195 326 Q HN 0.425 nan 8.270 nan 0.000 0.417 327 V N 6.760 126.603 119.914 -0.118 0.000 2.313 327 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 327 V C -0.057 175.961 176.094 -0.127 0.000 1.017 327 V CA -0.510 61.765 62.300 -0.043 0.000 0.823 327 V CB 0.978 32.855 31.823 0.091 0.000 1.010 327 V HN 0.729 nan 8.190 nan 0.000 0.443 328 I N 3.719 124.213 120.570 -0.126 0.000 2.396 328 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 328 I C 0.986 177.049 176.117 -0.089 0.000 0.999 328 I CA -0.076 61.128 61.300 -0.160 0.000 1.310 328 I CB 1.417 39.310 38.000 -0.179 0.000 1.404 328 I HN 0.664 nan 8.210 nan 0.000 0.496 329 G N 3.525 112.235 108.800 -0.150 0.000 2.415 329 G HA2 0.260 4.220 3.960 -0.000 0.000 0.317 329 G HA3 0.260 4.220 3.960 -0.000 0.000 0.317 329 G C -0.370 174.456 174.900 -0.123 0.000 1.152 329 G CA -0.227 44.771 45.100 -0.170 0.000 0.956 329 G HN 0.671 nan 8.290 nan 0.000 0.458 330 D N 1.753 122.089 120.400 -0.106 0.000 2.928 330 D HA -0.024 4.616 4.640 -0.000 0.000 0.265 330 D C 1.532 177.771 176.300 -0.101 0.000 1.542 330 D CA 0.214 54.162 54.000 -0.086 0.000 1.133 330 D CB 0.324 41.082 40.800 -0.070 0.000 1.057 330 D HN 0.175 nan 8.370 nan 0.000 0.331 331 D N 0.659 121.006 120.400 -0.088 0.000 2.123 331 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 331 D C 2.055 178.252 176.300 -0.172 0.000 0.992 331 D CA 0.581 54.528 54.000 -0.088 0.000 0.833 331 D CB -0.346 40.422 40.800 -0.054 0.000 0.954 331 D HN 0.349 nan 8.370 nan 0.000 0.455 332 I N -0.047 120.362 120.570 -0.267 0.000 2.493 332 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 332 I C 1.634 177.504 176.117 -0.413 0.000 1.160 332 I CA 0.979 61.998 61.300 -0.467 0.000 1.445 332 I CB 0.196 37.706 38.000 -0.816 0.000 1.086 332 I HN -0.036 nan 8.210 nan 0.000 0.433 333 L N -0.759 120.302 121.223 -0.269 0.000 2.388 333 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 333 L C 1.678 178.463 176.870 -0.142 0.000 1.061 333 L CA 0.032 54.773 54.840 -0.165 0.000 0.834 333 L CB 0.051 42.080 42.059 -0.050 0.000 1.029 333 L HN -0.061 nan 8.230 nan 0.000 0.473 334 V N 2.297 122.142 119.914 -0.115 0.000 5.043 334 V HA -0.364 3.756 4.120 -0.000 0.000 0.267 334 V C 0.691 176.767 176.094 -0.031 0.000 0.597 334 V CA 1.166 63.427 62.300 -0.064 0.000 0.703 334 V CB -1.947 29.845 31.823 -0.051 0.000 0.558 334 V HN 0.825 nan 8.190 nan 0.000 1.038 335 T N -0.019 114.524 114.554 -0.019 0.000 3.935 335 T HA -0.277 4.073 4.350 -0.000 0.000 0.346 335 T C 0.158 174.868 174.700 0.017 0.000 0.758 335 T CA 1.457 63.562 62.100 0.007 0.000 1.874 335 T CB -1.275 67.601 68.868 0.014 0.000 1.875 335 T HN 1.153 nan 8.240 nan 0.000 0.802 336 N N 0.604 119.307 118.700 0.005 0.000 2.408 336 N HA 0.271 5.011 4.740 -0.000 0.000 0.280 336 N C 1.232 176.767 175.510 0.041 0.000 1.002 336 N CA -0.794 52.276 53.050 0.035 0.000 0.907 336 N CB 0.716 39.221 38.487 0.030 0.000 1.161 336 N HN -0.067 nan 8.380 nan 0.000 0.488 337 I N 3.603 124.208 120.570 0.058 0.000 2.118 337 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 337 I C 2.141 178.291 176.117 0.056 0.000 1.070 337 I CA 1.209 62.532 61.300 0.038 0.000 1.327 337 I CB -0.879 37.144 38.000 0.039 0.000 1.034 337 I HN 0.616 nan 8.210 nan 0.000 0.405 338 L N -0.090 121.212 121.223 0.131 0.000 2.079 338 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 338 L C 2.815 179.822 176.870 0.228 0.000 1.081 338 L CA 1.113 56.073 54.840 0.200 0.000 0.752 338 L CB -0.603 41.650 42.059 0.323 0.000 0.896 338 L HN 0.221 nan 8.230 nan 0.000 0.433 339 R N 0.190 120.778 120.500 0.148 0.000 2.096 339 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 339 R C 2.158 178.482 176.300 0.040 0.000 1.127 339 R CA 1.350 57.443 56.100 -0.012 0.000 0.968 339 R CB -0.658 29.507 30.300 -0.225 0.000 0.861 339 R HN 0.416 nan 8.270 nan 0.000 0.440 340 I N 0.898 121.478 120.570 0.016 0.000 2.202 340 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 340 I C 2.106 178.167 176.117 -0.093 0.000 1.091 340 I CA 1.314 62.594 61.300 -0.033 0.000 1.368 340 I CB -0.345 37.592 38.000 -0.104 0.000 1.058 340 I HN 0.188 nan 8.210 nan 0.000 0.410 341 E N 0.871 121.032 120.200 -0.065 0.000 2.118 341 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 341 E C 2.138 178.714 176.600 -0.041 0.000 0.992 341 E CA 1.217 57.572 56.400 -0.076 0.000 0.804 341 E CB -0.111 29.562 29.700 -0.045 0.000 0.741 341 E HN 0.382 nan 8.360 nan 0.000 0.458 342 K N 0.760 121.161 120.400 0.001 0.000 2.097 342 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 342 K C 2.124 178.722 176.600 -0.004 0.000 1.050 342 K CA 1.011 57.270 56.287 -0.047 0.000 0.938 342 K CB -0.044 32.400 32.500 -0.093 0.000 0.718 342 K HN 0.073 nan 8.250 nan 0.000 0.442 343 A N 1.323 124.232 122.820 0.150 0.000 1.930 343 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 343 A C 2.077 179.837 177.584 0.293 0.000 1.175 343 A CA 1.132 53.368 52.037 0.332 0.000 0.627 343 A CB -0.512 18.758 19.000 0.449 0.000 0.815 343 A HN 0.304 nan 8.150 nan 0.000 0.443 344 L N -0.731 120.556 121.223 0.107 0.000 2.027 344 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 344 L C 2.622 179.528 176.870 0.059 0.000 1.074 344 L CA 1.888 56.750 54.840 0.036 0.000 0.745 344 L CB -0.416 41.513 42.059 -0.217 0.000 0.898 344 L HN 0.434 nan 8.230 nan 0.000 0.433 345 K N 0.003 120.411 120.400 0.014 0.000 2.103 345 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 345 K C 1.124 177.743 176.600 0.031 0.000 1.048 345 K CA 1.769 58.057 56.287 0.003 0.000 0.930 345 K CB 0.079 32.560 32.500 -0.031 0.000 0.716 345 K HN 0.253 nan 8.250 nan 0.000 0.444 346 D N 0.434 120.867 120.400 0.056 0.000 2.339 346 D HA 0.022 4.662 4.640 -0.000 0.000 0.217 346 D C -0.460 175.930 176.300 0.150 0.000 1.050 346 D CA 0.275 54.326 54.000 0.085 0.000 0.856 346 D CB 0.347 41.193 40.800 0.077 0.000 0.922 346 D HN 0.135 nan 8.370 nan 0.000 0.518 347 K N -0.037 120.475 120.400 0.187 0.000 3.257 347 K HA -0.230 4.090 4.320 -0.000 0.000 0.270 347 K C 0.812 177.543 176.600 0.218 0.000 0.984 347 K CA 0.303 56.721 56.287 0.219 0.000 0.739 347 K CB -1.267 31.323 32.500 0.151 0.000 1.351 347 K HN 0.185 nan 8.250 nan 0.000 0.463 348 A N -0.749 122.230 122.820 0.265 0.000 1.935 348 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 348 A C 1.032 178.702 177.584 0.143 0.000 1.178 348 A CA 1.182 53.358 52.037 0.231 0.000 0.640 348 A CB 0.276 19.396 19.000 0.200 0.000 0.825 348 A HN 0.574 nan 8.150 nan 0.000 0.447 349 C N -1.946 117.334 119.300 -0.033 0.000 3.119 349 C HA 0.602 5.062 4.460 -0.000 0.000 0.359 349 C C 0.505 175.033 174.990 -0.770 0.000 1.486 349 C CA -0.037 58.745 59.018 -0.394 0.000 1.556 349 C CB 1.490 28.768 27.740 -0.770 0.000 2.063 349 C HN 0.695 nan 8.230 nan 0.000 0.454 350 N N -1.025 117.083 118.700 -0.988 0.000 2.142 350 N HA 0.214 4.954 4.740 -0.000 0.000 0.233 350 N C -0.829 174.148 175.510 -0.889 0.000 1.335 350 N CA 0.006 52.453 53.050 -1.004 0.000 0.837 350 N CB 0.195 38.464 38.487 -0.364 0.000 1.238 350 N HN 0.748 nan 8.380 nan 0.000 0.501 351 C N 0.398 119.135 119.300 -0.937 0.000 3.171 351 C HA 0.732 5.192 4.460 -0.000 0.000 0.336 351 C C -1.878 172.959 174.990 -0.255 0.000 1.198 351 C CA -1.046 57.735 59.018 -0.395 0.000 1.319 351 C CB 0.560 28.145 27.740 -0.257 0.000 1.682 351 C HN 0.376 nan 8.230 nan 0.000 0.497 352 L N 4.659 125.904 121.223 0.038 0.000 2.322 352 L HA 0.784 5.124 4.340 -0.000 0.000 0.281 352 L C -0.849 176.025 176.870 0.007 0.000 1.014 352 L CA -0.300 54.604 54.840 0.106 0.000 0.815 352 L CB 1.480 43.689 42.059 0.251 0.000 1.247 352 L HN 0.725 nan 8.230 nan 0.000 0.421 353 L N 5.909 127.118 121.223 -0.024 0.000 2.260 353 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 353 L C -0.890 175.972 176.870 -0.014 0.000 1.057 353 L CA 0.169 54.980 54.840 -0.048 0.000 0.811 353 L CB 0.866 42.882 42.059 -0.071 0.000 1.184 353 L HN 0.695 nan 8.230 nan 0.000 0.429 354 L N 6.264 127.484 121.223 -0.005 0.000 2.264 354 L HA 0.426 4.766 4.340 -0.000 0.000 0.287 354 L C -0.627 176.253 176.870 0.017 0.000 1.039 354 L CA -0.423 54.426 54.840 0.015 0.000 0.829 354 L CB 0.136 42.211 42.059 0.026 0.000 1.211 354 L HN 0.646 nan 8.230 nan 0.000 0.427 355 K N 4.619 125.028 120.400 0.014 0.000 2.389 355 K HA 0.168 4.488 4.320 -0.000 0.000 0.261 355 K C 1.063 177.678 176.600 0.025 0.000 1.014 355 K CA -0.405 55.890 56.287 0.014 0.000 0.920 355 K CB 1.937 34.432 32.500 -0.009 0.000 1.149 355 K HN 0.594 nan 8.250 nan 0.000 0.444 356 V N 0.393 120.333 119.914 0.045 0.000 2.324 356 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 356 V C 1.739 177.838 176.094 0.009 0.000 1.060 356 V CA 2.026 64.350 62.300 0.040 0.000 1.042 356 V CB -0.596 31.266 31.823 0.065 0.000 0.650 356 V HN 0.836 nan 8.190 nan 0.000 0.450 357 N N 0.506 119.205 118.700 -0.001 0.000 2.512 357 N HA -0.190 4.550 4.740 -0.000 0.000 0.183 357 N C 1.809 177.318 175.510 -0.003 0.000 1.073 357 N CA 1.667 54.710 53.050 -0.012 0.000 0.911 357 N CB -0.352 38.124 38.487 -0.018 0.000 0.964 357 N HN 0.765 nan 8.380 nan 0.000 0.447 358 Q N -0.065 119.737 119.800 0.003 0.000 2.245 358 Q HA 0.160 4.500 4.340 -0.000 0.000 0.201 358 Q C 1.768 177.780 176.000 0.020 0.000 0.955 358 Q CA 0.578 56.386 55.803 0.008 0.000 0.870 358 Q CB 0.159 28.898 28.738 0.002 0.000 0.945 358 Q HN 0.481 nan 8.270 nan 0.000 0.461 359 I N -2.255 118.328 120.570 0.022 0.000 3.339 359 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 359 I C 1.110 177.245 176.117 0.030 0.000 1.201 359 I CA 1.120 62.441 61.300 0.034 0.000 1.434 359 I CB 0.575 38.597 38.000 0.036 0.000 1.152 359 I HN 0.405 nan 8.210 nan 0.000 0.443 360 G N 0.720 109.527 108.800 0.011 0.000 2.259 360 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 360 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 360 G C 0.331 175.218 174.900 -0.021 0.000 1.001 360 G CA 0.214 45.312 45.100 -0.003 0.000 0.627 360 G HN 0.682 nan 8.290 nan 0.000 0.501 361 S N -1.246 114.444 115.700 -0.015 0.000 2.579 361 S HA 0.697 5.167 4.470 -0.000 0.000 0.272 361 S C 0.809 175.402 174.600 -0.011 0.000 1.141 361 S CA 0.118 58.302 58.200 -0.028 0.000 0.843 361 S CB 1.971 65.155 63.200 -0.026 0.000 1.122 361 S HN 0.834 nan 8.310 nan 0.000 0.468 362 V N 1.519 121.424 119.914 -0.015 0.000 2.295 362 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 362 V C 2.708 178.825 176.094 0.039 0.000 1.049 362 V CA 2.634 64.957 62.300 0.040 0.000 1.024 362 V CB -1.451 30.414 31.823 0.070 0.000 0.648 362 V HN 1.034 nan 8.190 nan 0.000 0.447 363 T N -0.281 114.282 114.554 0.014 0.000 2.720 363 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 363 T C 1.808 176.513 174.700 0.010 0.000 1.037 363 T CA 1.888 63.991 62.100 0.005 0.000 1.144 363 T CB -0.246 68.617 68.868 -0.008 0.000 0.864 363 T HN 0.608 nan 8.240 nan 0.000 0.444 364 E N 0.695 120.903 120.200 0.013 0.000 2.107 364 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 364 E C 2.566 179.183 176.600 0.028 0.000 0.982 364 E CA 0.754 57.167 56.400 0.022 0.000 0.809 364 E CB -0.173 29.544 29.700 0.029 0.000 0.756 364 E HN 0.468 nan 8.360 nan 0.000 0.459 365 A N 1.290 124.132 122.820 0.036 0.000 1.902 365 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 365 A C 2.166 179.775 177.584 0.042 0.000 1.181 365 A CA 1.064 53.130 52.037 0.047 0.000 0.623 365 A CB -0.579 18.466 19.000 0.075 0.000 0.818 365 A HN 0.131 nan 8.150 nan 0.000 0.443 366 I N -0.647 119.946 120.570 0.038 0.000 2.179 366 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 366 I C 2.588 178.710 176.117 0.009 0.000 1.088 366 I CA 1.854 63.166 61.300 0.021 0.000 1.357 366 I CB -0.391 37.614 38.000 0.008 0.000 1.051 366 I HN 0.551 nan 8.210 nan 0.000 0.409 367 E N 1.320 121.525 120.200 0.007 0.000 2.110 367 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 367 E C 2.221 178.820 176.600 -0.003 0.000 0.988 367 E CA 1.386 57.785 56.400 -0.000 0.000 0.804 367 E CB 0.006 29.709 29.700 0.005 0.000 0.745 367 E HN 0.496 nan 8.360 nan 0.000 0.458 368 A N 0.555 123.379 122.820 0.008 0.000 1.929 368 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 368 A C 2.488 180.075 177.584 0.005 0.000 1.176 368 A CA 1.146 53.185 52.037 0.005 0.000 0.628 368 A CB -1.106 17.906 19.000 0.020 0.000 0.816 368 A HN 0.584 nan 8.150 nan 0.000 0.444 369 C N -0.206 119.104 119.300 0.016 0.000 2.436 369 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 369 C C 2.608 177.605 174.990 0.012 0.000 1.241 369 C CA 1.283 60.315 59.018 0.024 0.000 1.721 369 C CB -1.577 26.177 27.740 0.025 0.000 2.043 369 C HN 0.584 nan 8.230 nan 0.000 0.472 370 L N 0.553 121.775 121.223 -0.001 0.000 2.042 370 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 370 L C 2.586 179.437 176.870 -0.032 0.000 1.076 370 L CA 1.378 56.212 54.840 -0.011 0.000 0.749 370 L CB -0.892 41.157 42.059 -0.016 0.000 0.893 370 L HN 0.422 nan 8.230 nan 0.000 0.432 371 L N 0.236 121.429 121.223 -0.051 0.000 2.012 371 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 371 L C 2.631 179.407 176.870 -0.156 0.000 1.073 371 L CA 2.129 56.908 54.840 -0.100 0.000 0.748 371 L CB -0.766 41.227 42.059 -0.110 0.000 0.891 371 L HN 0.166 nan 8.230 nan 0.000 0.431 372 A N -1.091 121.657 122.820 -0.120 0.000 1.845 372 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 372 A C 2.169 179.755 177.584 0.002 0.000 1.195 372 A CA 1.863 53.834 52.037 -0.109 0.000 0.616 372 A CB -0.750 18.324 19.000 0.123 0.000 0.832 372 A HN 0.644 nan 8.150 nan 0.000 0.443 373 Q N -0.331 119.498 119.800 0.048 0.000 2.112 373 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 373 Q C 1.850 177.871 176.000 0.035 0.000 0.987 373 Q CA 1.905 57.752 55.803 0.072 0.000 0.858 373 Q CB -0.246 28.523 28.738 0.051 0.000 0.905 373 Q HN 0.636 nan 8.270 nan 0.000 0.420 374 K N -0.137 120.254 120.400 -0.015 0.000 2.486 374 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 374 K C 1.214 177.781 176.600 -0.055 0.000 1.033 374 K CA 0.501 56.769 56.287 -0.032 0.000 1.004 374 K CB 0.362 32.836 32.500 -0.044 0.000 0.798 374 K HN -0.044 nan 8.250 nan 0.000 0.495 375 S N -0.269 115.377 115.700 -0.089 0.000 2.572 375 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 375 S C 0.957 175.550 174.600 -0.011 0.000 0.963 375 S CA 0.296 58.415 58.200 -0.134 0.000 0.939 375 S CB 1.040 64.028 63.200 -0.354 0.000 0.804 375 S HN 0.555 nan 8.310 nan 0.000 0.480 376 G N 0.641 109.486 108.800 0.076 0.000 2.157 376 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 376 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 376 G C -0.133 175.024 174.900 0.429 0.000 0.979 376 G CA -0.273 44.919 45.100 0.152 0.000 0.650 376 G HN 0.385 nan 8.290 nan 0.000 0.529 377 W N 0.425 121.793 121.300 0.114 0.000 2.213 377 W HA 0.679 5.339 4.660 -0.000 0.000 0.356 377 W C 0.940 177.516 176.519 0.096 0.000 1.273 377 W CA 0.069 57.484 57.345 0.117 0.000 1.391 377 W CB 0.698 30.181 29.460 0.039 0.000 1.187 377 W HN 0.442 nan 8.180 nan 0.000 0.649 378 G N -0.111 108.780 108.800 0.152 0.000 2.461 378 G HA2 0.616 4.576 3.960 -0.000 0.000 0.329 378 G HA3 0.616 4.576 3.960 -0.000 0.000 0.329 378 G C -1.832 173.092 174.900 0.040 0.000 1.170 378 G CA -0.652 44.416 45.100 -0.053 0.000 0.935 378 G HN 0.254 nan 8.290 nan 0.000 0.492 379 V N 0.198 120.116 119.914 0.008 0.000 2.623 379 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 379 V C -0.525 175.556 176.094 -0.023 0.000 1.054 379 V CA -0.658 61.654 62.300 0.020 0.000 0.882 379 V CB 1.667 33.518 31.823 0.046 0.000 1.002 379 V HN 0.841 nan 8.190 nan 0.000 0.424 380 Q N 3.726 123.492 119.800 -0.057 0.000 2.357 380 Q HA 0.608 4.948 4.340 -0.000 0.000 0.266 380 Q C -1.219 174.742 176.000 -0.065 0.000 1.021 380 Q CA -0.452 55.290 55.803 -0.100 0.000 0.784 380 Q CB 1.978 30.580 28.738 -0.226 0.000 1.243 380 Q HN 0.606 nan 8.270 nan 0.000 0.465 381 V N 3.064 122.954 119.914 -0.041 0.000 2.637 381 V HA 0.242 4.362 4.120 -0.000 0.000 0.296 381 V C 0.150 176.236 176.094 -0.012 0.000 1.046 381 V CA 0.186 62.477 62.300 -0.016 0.000 1.066 381 V CB 1.276 33.090 31.823 -0.014 0.000 0.968 381 V HN 0.795 nan 8.190 nan 0.000 0.483 382 S N 2.501 118.212 115.700 0.017 0.000 2.599 382 S HA 0.638 5.108 4.470 -0.000 0.000 0.287 382 S C -0.603 174.062 174.600 0.107 0.000 1.105 382 S CA -0.798 57.442 58.200 0.067 0.000 0.899 382 S CB 1.265 64.482 63.200 0.028 0.000 1.100 382 S HN 0.997 nan 8.310 nan 0.000 0.482 383 H N 1.136 120.185 119.070 -0.036 0.000 2.497 383 H HA 0.800 5.356 4.556 -0.000 0.000 0.348 383 H C -0.086 175.236 175.328 -0.010 0.000 1.335 383 H CA -1.057 54.977 56.048 -0.024 0.000 1.395 383 H CB 0.557 30.296 29.762 -0.038 0.000 1.658 383 H HN 0.310 nan 8.280 nan 0.000 0.613 384 R N -0.162 120.198 120.500 -0.232 0.000 2.902 384 R HA 0.262 4.602 4.340 -0.000 0.000 0.258 384 R C 0.993 177.143 176.300 -0.250 0.000 1.071 384 R CA -0.751 55.192 56.100 -0.261 0.000 1.024 384 R CB 1.460 31.704 30.300 -0.094 0.000 1.184 384 R HN 0.823 nan 8.270 nan 0.000 0.492 385 S N 0.315 115.923 115.700 -0.153 0.000 2.365 385 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 385 S C 1.129 175.739 174.600 0.016 0.000 1.039 385 S CA 1.770 59.949 58.200 -0.035 0.000 1.033 385 S CB -0.198 63.028 63.200 0.043 0.000 0.887 385 S HN 0.739 nan 8.310 nan 0.000 0.447 386 G N 2.712 111.515 108.800 0.005 0.000 2.571 386 G HA2 0.440 4.400 3.960 -0.000 0.000 0.327 386 G HA3 0.440 4.400 3.960 -0.000 0.000 0.327 386 G C -0.265 174.646 174.900 0.018 0.000 1.008 386 G CA -0.399 44.711 45.100 0.017 0.000 1.136 386 G HN 0.081 nan 8.290 nan 0.000 0.444 387 E N 0.529 120.754 120.200 0.042 0.000 2.284 387 E HA 0.620 4.970 4.350 -0.000 0.000 0.255 387 E C 0.590 177.210 176.600 0.033 0.000 1.052 387 E CA -0.301 56.127 56.400 0.047 0.000 0.904 387 E CB 1.822 31.572 29.700 0.083 0.000 1.217 387 E HN 0.550 nan 8.360 nan 0.000 0.438 388 T N -2.540 112.034 114.554 0.033 0.000 2.742 388 T HA 0.329 4.678 4.350 -0.000 0.000 0.282 388 T C 0.465 175.183 174.700 0.030 0.000 1.025 388 T CA -0.653 61.463 62.100 0.025 0.000 1.020 388 T CB 0.543 69.421 68.868 0.017 0.000 1.317 388 T HN 0.102 nan 8.240 nan 0.000 0.538 389 E N 0.469 120.685 120.200 0.028 0.000 2.347 389 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 389 E C 0.318 176.941 176.600 0.039 0.000 1.008 389 E CA 0.333 56.751 56.400 0.030 0.000 0.852 389 E CB -0.186 29.531 29.700 0.028 0.000 0.783 389 E HN 0.586 nan 8.360 nan 0.000 0.505 390 D N 0.309 120.737 120.400 0.047 0.000 2.417 390 D HA -0.011 4.629 4.640 -0.000 0.000 0.250 390 D C 0.152 176.501 176.300 0.081 0.000 1.166 390 D CA 0.082 54.125 54.000 0.072 0.000 0.881 390 D CB 0.737 41.582 40.800 0.075 0.000 1.164 390 D HN 0.025 nan 8.370 nan 0.000 0.467 391 S N 3.231 118.984 115.700 0.089 0.000 2.573 391 S HA 0.034 4.504 4.470 -0.000 0.000 0.244 391 S C 1.492 176.144 174.600 0.087 0.000 0.984 391 S CA -0.733 57.502 58.200 0.058 0.000 1.001 391 S CB -0.520 62.695 63.200 0.025 0.000 0.788 391 S HN 0.491 nan 8.310 nan 0.000 0.456 392 F N 3.522 123.480 119.950 0.015 0.000 2.091 392 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 392 F C 1.863 177.673 175.800 0.018 0.000 1.103 392 F CA 2.056 60.072 58.000 0.027 0.000 1.228 392 F CB -0.334 38.683 39.000 0.028 0.000 0.984 392 F HN 0.435 nan 8.300 nan 0.000 0.477 393 I N -0.974 119.646 120.570 0.084 0.000 2.530 393 I HA -0.135 4.034 4.170 -0.000 0.000 0.257 393 I C 2.198 178.232 176.117 -0.138 0.000 1.179 393 I CA 1.341 62.624 61.300 -0.028 0.000 1.440 393 I CB -1.236 36.800 38.000 0.059 0.000 1.087 393 I HN 0.163 nan 8.210 nan 0.000 0.440 394 A N 1.908 124.646 122.820 -0.136 0.000 1.873 394 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 394 A C 1.765 179.261 177.584 -0.148 0.000 1.186 394 A CA 2.103 54.060 52.037 -0.133 0.000 0.616 394 A CB -0.758 18.179 19.000 -0.106 0.000 0.823 394 A HN 0.497 nan 8.150 nan 0.000 0.442 395 D N -0.644 119.641 120.400 -0.191 0.000 2.183 395 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 395 D C 1.714 177.874 176.300 -0.233 0.000 0.969 395 D CA 0.748 54.657 54.000 -0.152 0.000 0.842 395 D CB -0.163 40.565 40.800 -0.121 0.000 0.957 395 D HN 0.330 nan 8.370 nan 0.000 0.484 396 L N 0.322 121.287 121.223 -0.430 0.000 2.056 396 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 396 L C 2.105 178.894 176.870 -0.136 0.000 1.078 396 L CA 1.222 55.859 54.840 -0.338 0.000 0.749 396 L CB -0.520 41.332 42.059 -0.345 0.000 0.901 396 L HN 0.002 nan 8.230 nan 0.000 0.433 397 V N -1.284 118.563 119.914 -0.113 0.000 2.407 397 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 397 V C 2.334 178.400 176.094 -0.046 0.000 1.055 397 V CA 1.922 64.185 62.300 -0.062 0.000 1.049 397 V CB 0.039 31.827 31.823 -0.058 0.000 0.662 397 V HN 0.327 nan 8.190 nan 0.000 0.455 398 V N 0.644 120.525 119.914 -0.056 0.000 2.379 398 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 398 V C 2.695 178.794 176.094 0.009 0.000 1.044 398 V CA 1.831 64.111 62.300 -0.034 0.000 1.036 398 V CB -1.284 30.492 31.823 -0.078 0.000 0.664 398 V HN 0.612 nan 8.190 nan 0.000 0.453 399 G N 0.014 108.821 108.800 0.012 0.000 2.421 399 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 399 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 399 G C 1.492 176.392 174.900 0.001 0.000 1.171 399 G CA 0.691 45.805 45.100 0.023 0.000 0.775 399 G HN 0.481 nan 8.290 nan 0.000 0.543 400 L N -0.819 120.397 121.223 -0.013 0.000 2.552 400 L HA 0.225 4.565 4.340 -0.000 0.000 0.227 400 L C 1.545 178.416 176.870 0.002 0.000 1.146 400 L CA 0.117 54.953 54.840 -0.006 0.000 0.858 400 L CB -0.015 42.042 42.059 -0.003 0.000 0.969 400 L HN 0.257 nan 8.230 nan 0.000 0.451 401 R N -0.992 119.509 120.500 0.001 0.000 3.332 401 R HA -0.217 4.123 4.340 -0.000 0.000 0.263 401 R C 1.018 177.321 176.300 0.005 0.000 1.053 401 R CA 0.247 56.349 56.100 0.005 0.000 0.705 401 R CB -1.825 28.482 30.300 0.012 0.000 1.166 401 R HN 0.412 nan 8.270 nan 0.000 0.427 402 C N -1.488 117.812 119.300 -0.000 0.000 2.486 402 C HA 0.165 4.625 4.460 -0.000 0.000 0.279 402 C C 2.130 177.123 174.990 0.004 0.000 1.302 402 C CA 0.860 59.880 59.018 0.004 0.000 1.720 402 C CB -0.446 27.294 27.740 -0.000 0.000 2.030 402 C HN 0.987 nan 8.230 nan 0.000 0.490 403 G N 0.503 109.303 108.800 -0.001 0.000 2.195 403 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.246 403 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.246 403 G C -0.111 174.820 174.900 0.051 0.000 0.984 403 G CA 0.434 45.535 45.100 0.002 0.000 0.633 403 G HN 0.772 nan 8.290 nan 0.000 0.525 404 Q N -1.030 118.804 119.800 0.057 0.000 2.386 404 Q HA 0.795 5.135 4.340 -0.000 0.000 0.274 404 Q C -1.208 174.811 176.000 0.031 0.000 1.011 404 Q CA -1.114 54.752 55.803 0.105 0.000 0.867 404 Q CB 2.382 31.238 28.738 0.197 0.000 1.409 404 Q HN 0.781 nan 8.270 nan 0.000 0.395 405 I N 1.450 122.060 120.570 0.066 0.000 2.692 405 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 405 I C -1.989 174.141 176.117 0.020 0.000 1.200 405 I CA -0.754 60.546 61.300 -0.001 0.000 1.036 405 I CB 2.318 40.296 38.000 -0.036 0.000 1.258 405 I HN 0.825 nan 8.210 nan 0.000 0.421 406 K N 4.387 124.769 120.400 -0.031 0.000 2.413 406 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 406 K C -0.994 175.525 176.600 -0.134 0.000 0.946 406 K CA -0.553 55.723 56.287 -0.018 0.000 0.823 406 K CB 1.853 34.362 32.500 0.016 0.000 1.109 406 K HN 0.367 nan 8.250 nan 0.000 0.427 407 S N 2.818 118.321 115.700 -0.330 0.000 2.694 407 S HA 0.401 4.871 4.470 -0.000 0.000 0.232 407 S C 0.101 174.300 174.600 -0.669 0.000 1.017 407 S CA 0.262 58.038 58.200 -0.707 0.000 1.139 407 S CB -0.390 62.438 63.200 -0.621 0.000 1.247 407 S HN 1.283 nan 8.310 nan 0.000 0.452 408 G N 1.853 110.197 108.800 -0.761 0.000 2.828 408 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.463 408 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.463 408 G C -0.140 174.852 174.900 0.152 0.000 1.394 408 G CA -0.381 44.601 45.100 -0.197 0.000 0.862 408 G HN 1.514 nan 8.290 nan 0.000 0.540 409 S N 0.132 115.880 115.700 0.081 0.000 2.655 409 S HA 0.685 5.155 4.470 -0.000 0.000 0.265 409 S C -1.821 172.666 174.600 -0.187 0.000 1.240 409 S CA -0.488 57.700 58.200 -0.020 0.000 0.986 409 S CB 2.008 65.086 63.200 -0.203 0.000 0.985 409 S HN 0.843 nan 8.310 nan 0.000 0.562 410 P HA 0.279 nan 4.420 nan 0.000 0.225 410 P C -0.626 176.352 177.300 -0.538 0.000 1.768 410 P CA -0.071 62.702 63.100 -0.545 0.000 0.943 410 P CB -0.906 30.328 31.700 -0.776 0.000 1.936 411 C N 1.742 120.816 119.300 -0.376 0.000 2.880 411 C HA 0.608 5.068 4.460 -0.000 0.000 0.320 411 C C -0.871 174.067 174.990 -0.087 0.000 1.176 411 C CA -0.283 58.587 59.018 -0.246 0.000 1.390 411 C CB 0.628 28.173 27.740 -0.325 0.000 1.846 411 C HN 0.557 nan 8.230 nan 0.000 0.478 412 R N 3.806 124.290 120.500 -0.026 0.000 1.272 412 R HA -0.101 4.239 4.340 -0.000 0.000 0.419 412 R C 0.750 177.063 176.300 0.021 0.000 1.318 412 R CA 0.604 56.709 56.100 0.009 0.000 1.012 412 R CB -1.353 28.955 30.300 0.014 0.000 3.123 412 R HN 0.910 nan 8.270 nan 0.000 0.502 413 S N 1.714 117.431 115.700 0.028 0.000 2.465 413 S HA -0.172 4.298 4.470 -0.000 0.000 0.241 413 S C 1.704 176.323 174.600 0.032 0.000 1.000 413 S CA 1.456 59.676 58.200 0.033 0.000 0.964 413 S CB -0.078 63.141 63.200 0.032 0.000 0.763 413 S HN 0.724 nan 8.310 nan 0.000 0.512 414 E N 1.396 121.615 120.200 0.032 0.000 2.338 414 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 414 E C 1.546 178.154 176.600 0.015 0.000 1.007 414 E CA 0.775 57.194 56.400 0.030 0.000 0.849 414 E CB -0.098 29.627 29.700 0.042 0.000 0.774 414 E HN 0.283 nan 8.360 nan 0.000 0.506 415 R N 0.540 121.053 120.500 0.022 0.000 2.062 415 R HA 0.295 4.635 4.340 -0.000 0.000 0.218 415 R C 2.631 178.962 176.300 0.052 0.000 1.161 415 R CA 0.713 56.818 56.100 0.009 0.000 0.994 415 R CB -0.820 29.525 30.300 0.075 0.000 0.888 415 R HN 0.114 nan 8.270 nan 0.000 0.442 416 L N 0.332 121.636 121.223 0.136 0.000 2.261 416 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 416 L C 2.455 179.383 176.870 0.097 0.000 1.114 416 L CA 1.002 55.954 54.840 0.187 0.000 0.777 416 L CB -0.542 41.579 42.059 0.102 0.000 0.910 416 L HN 0.400 nan 8.230 nan 0.000 0.440 417 C N 0.719 120.039 119.300 0.033 0.000 2.398 417 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 417 C C 2.844 177.817 174.990 -0.028 0.000 1.222 417 C CA 1.404 60.428 59.018 0.010 0.000 1.746 417 C CB -0.397 27.347 27.740 0.006 0.000 2.039 417 C HN 0.418 nan 8.230 nan 0.000 0.470 418 K N -0.328 119.997 120.400 -0.125 0.000 2.044 418 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 418 K C 1.664 178.150 176.600 -0.190 0.000 1.049 418 K CA 1.626 57.784 56.287 -0.215 0.000 0.945 418 K CB -0.838 31.426 32.500 -0.393 0.000 0.724 418 K HN 0.642 nan 8.250 nan 0.000 0.440 419 Y N 1.665 121.966 120.300 0.002 0.000 2.207 419 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 419 Y C 1.859 177.765 175.900 0.010 0.000 1.156 419 Y CA 1.055 59.165 58.100 0.017 0.000 1.182 419 Y CB -0.645 37.859 38.460 0.073 0.000 0.979 419 Y HN 0.120 nan 8.280 nan 0.000 0.521 420 N N 0.035 118.818 118.700 0.140 0.000 2.120 420 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 420 N C 1.906 177.442 175.510 0.043 0.000 1.024 420 N CA 1.398 54.495 53.050 0.080 0.000 0.852 420 N CB -0.570 37.954 38.487 0.062 0.000 1.003 420 N HN 0.350 nan 8.380 nan 0.000 0.424 421 Q N 1.035 120.847 119.800 0.021 0.000 2.096 421 Q HA 0.023 4.363 4.340 -0.000 0.000 0.204 421 Q C 2.026 178.012 176.000 -0.024 0.000 0.982 421 Q CA 1.173 56.977 55.803 0.001 0.000 0.850 421 Q CB -0.420 28.312 28.738 -0.009 0.000 0.901 421 Q HN 0.388 nan 8.270 nan 0.000 0.422 422 L N -0.652 120.559 121.223 -0.021 0.000 2.079 422 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 422 L C 2.467 179.319 176.870 -0.030 0.000 1.081 422 L CA 1.239 56.057 54.840 -0.036 0.000 0.752 422 L CB -0.427 41.639 42.059 0.012 0.000 0.896 422 L HN 0.361 nan 8.230 nan 0.000 0.433 423 M N -1.056 118.547 119.600 0.005 0.000 2.175 423 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 423 M C 2.408 178.698 176.300 -0.018 0.000 1.063 423 M CA 1.509 56.807 55.300 -0.002 0.000 1.119 423 M CB -0.329 32.282 32.600 0.017 0.000 1.377 423 M HN 0.169 nan 8.290 nan 0.000 0.415 424 R N 0.550 121.042 120.500 -0.014 0.000 2.066 424 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 424 R C 2.098 178.372 176.300 -0.042 0.000 1.131 424 R CA 1.264 57.360 56.100 -0.007 0.000 0.955 424 R CB -0.500 29.810 30.300 0.017 0.000 0.851 424 R HN 0.364 nan 8.270 nan 0.000 0.432 425 I N 0.856 121.354 120.570 -0.120 0.000 2.208 425 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 425 I C 2.596 178.575 176.117 -0.231 0.000 1.097 425 I CA 1.397 62.508 61.300 -0.315 0.000 1.363 425 I CB -0.333 37.329 38.000 -0.565 0.000 1.051 425 I HN 0.288 nan 8.210 nan 0.000 0.413 426 E N 0.913 121.029 120.200 -0.139 0.000 2.110 426 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 426 E C 2.114 178.689 176.600 -0.043 0.000 0.988 426 E CA 1.153 57.505 56.400 -0.081 0.000 0.804 426 E CB 0.047 29.717 29.700 -0.049 0.000 0.745 426 E HN 0.451 nan 8.360 nan 0.000 0.458 427 E N -0.140 120.042 120.200 -0.031 0.000 2.051 427 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 427 E C 2.024 178.630 176.600 0.010 0.000 0.991 427 E CA 1.361 57.757 56.400 -0.006 0.000 0.799 427 E CB 0.065 29.766 29.700 0.002 0.000 0.748 427 E HN 0.114 nan 8.360 nan 0.000 0.449 428 S N 0.934 116.646 115.700 0.020 0.000 2.348 428 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 428 S C 2.027 176.668 174.600 0.069 0.000 1.033 428 S CA 1.049 59.287 58.200 0.064 0.000 1.010 428 S CB -0.316 62.964 63.200 0.133 0.000 0.891 428 S HN 0.276 nan 8.310 nan 0.000 0.442 429 L N 1.139 122.392 121.223 0.050 0.000 2.127 429 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 429 L C 2.068 178.962 176.870 0.041 0.000 1.089 429 L CA 0.729 55.605 54.840 0.059 0.000 0.757 429 L CB -1.596 40.476 42.059 0.022 0.000 0.899 429 L HN 0.566 nan 8.230 nan 0.000 0.434 430 G N 0.138 108.952 108.800 0.023 0.000 2.629 430 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.313 430 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.313 430 G C 0.999 175.910 174.900 0.018 0.000 1.217 430 G CA 0.862 45.973 45.100 0.018 0.000 0.994 430 G HN 0.451 nan 8.290 nan 0.000 0.549 431 A N -0.546 122.286 122.820 0.021 0.000 2.121 431 A HA 0.213 4.533 4.320 -0.000 0.000 0.218 431 A C 1.552 179.154 177.584 0.030 0.000 1.154 431 A CA 2.073 54.122 52.037 0.020 0.000 0.679 431 A CB -0.210 18.799 19.000 0.015 0.000 0.795 431 A HN 0.531 nan 8.150 nan 0.000 0.458 432 D N 0.039 120.462 120.400 0.039 0.000 2.504 432 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 432 D C 0.230 176.558 176.300 0.047 0.000 1.203 432 D CA 0.530 54.560 54.000 0.050 0.000 0.847 432 D CB -0.664 40.174 40.800 0.063 0.000 0.973 432 D HN 0.591 nan 8.370 nan 0.000 0.490 433 C N -2.432 116.889 119.300 0.035 0.000 3.288 433 C HA 0.845 5.305 4.460 -0.000 0.000 0.318 433 C C -0.670 174.342 174.990 0.038 0.000 1.356 433 C CA -0.804 58.233 59.018 0.030 0.000 1.359 433 C CB 1.501 29.248 27.740 0.011 0.000 1.688 433 C HN -0.047 nan 8.230 nan 0.000 0.467 434 V N 0.810 120.751 119.914 0.046 0.000 3.049 434 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 434 V C -1.375 174.781 176.094 0.104 0.000 1.148 434 V CA -0.441 61.900 62.300 0.068 0.000 0.990 434 V CB 2.032 33.884 31.823 0.048 0.000 1.039 434 V HN 0.963 nan 8.190 nan 0.000 0.430 435 Y N 2.224 122.517 120.300 -0.012 0.000 2.327 435 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 435 Y C 1.175 177.079 175.900 0.007 0.000 1.035 435 Y CA 0.150 58.241 58.100 -0.016 0.000 1.165 435 Y CB 1.634 40.070 38.460 -0.040 0.000 1.181 435 Y HN 0.813 nan 8.280 nan 0.000 0.494 436 A N 5.170 127.734 122.820 -0.426 0.000 1.948 436 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 436 A C 2.064 179.491 177.584 -0.261 0.000 1.177 436 A CA 1.856 53.719 52.037 -0.291 0.000 0.636 436 A CB -1.616 17.248 19.000 -0.226 0.000 0.815 436 A HN 1.569 nan 8.150 nan 0.000 0.449 437 G N -0.739 107.721 108.800 -0.567 0.000 2.685 437 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.329 437 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.329 437 G C 0.805 175.760 174.900 0.092 0.000 1.271 437 G CA 0.667 45.698 45.100 -0.115 0.000 1.003 437 G HN 0.419 nan 8.290 nan 0.000 0.549 438 E N 0.716 120.990 120.200 0.123 0.000 2.204 438 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 438 E C 2.585 179.219 176.600 0.058 0.000 0.990 438 E CA 1.316 57.810 56.400 0.156 0.000 0.821 438 E CB -0.339 29.417 29.700 0.094 0.000 0.750 438 E HN 0.344 nan 8.360 nan 0.000 0.477 439 S N 1.341 117.039 115.700 -0.003 0.000 2.679 439 S HA 0.037 4.507 4.470 -0.000 0.000 0.233 439 S C 1.226 175.730 174.600 -0.161 0.000 0.951 439 S CA -0.364 57.775 58.200 -0.102 0.000 0.973 439 S CB -0.597 62.579 63.200 -0.040 0.000 0.778 439 S HN 0.342 nan 8.310 nan 0.000 0.477 440 F N 3.125 123.020 119.950 -0.092 0.000 2.154 440 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 440 F C 2.064 177.797 175.800 -0.112 0.000 1.087 440 F CA 1.241 59.180 58.000 -0.102 0.000 1.274 440 F CB -0.702 38.267 39.000 -0.051 0.000 1.009 440 F HN 0.207 nan 8.300 nan 0.000 0.485 441 R N -0.288 119.677 120.500 -0.892 0.000 2.193 441 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 441 R C -0.280 175.522 176.300 -0.831 0.000 1.055 441 R CA 1.173 56.821 56.100 -0.754 0.000 0.995 441 R CB -0.677 29.081 30.300 -0.903 0.000 0.893 441 R HN 0.414 nan 8.270 nan 0.000 0.459 442 H N 0.748 119.705 119.070 -0.188 0.000 2.596 442 H HA 0.332 4.888 4.556 -0.000 0.000 0.240 442 H C -2.651 172.629 175.328 -0.079 0.000 1.406 442 H CA -2.515 53.475 56.048 -0.097 0.000 1.504 442 H CB 1.207 30.918 29.762 -0.086 0.000 1.688 442 H HN 0.037 nan 8.280 nan 0.000 0.546 443 P HA -0.020 nan 4.420 nan 0.000 0.264 443 P C 0.387 177.699 177.300 0.020 0.000 1.183 443 P CA 0.451 63.552 63.100 0.003 0.000 0.763 443 P CB 1.298 32.996 31.700 -0.003 0.000 0.807 444 K N 2.837 123.243 120.400 0.009 0.000 2.098 444 K HA 0.371 4.690 4.320 -0.000 0.000 0.244 444 K C 0.487 177.089 176.600 0.004 0.000 1.014 444 K CA -0.646 55.647 56.287 0.010 0.000 0.917 444 K CB 0.804 33.309 32.500 0.009 0.000 1.072 444 K HN 0.357 nan 8.250 nan 0.000 0.477 445 R N 0.477 120.976 120.500 -0.001 0.000 2.500 445 R HA 0.141 4.481 4.340 -0.000 0.000 0.275 445 R C -0.000 176.271 176.300 -0.047 0.000 1.051 445 R CA -0.450 55.639 56.100 -0.017 0.000 1.088 445 R CB 1.107 31.404 30.300 -0.007 0.000 1.063 445 R HN 0.700 nan 8.270 nan 0.000 0.511 446 S N 0.817 116.456 115.700 -0.102 0.000 2.601 446 S HA 0.077 4.547 4.470 -0.000 0.000 0.271 446 S C -0.048 174.382 174.600 -0.283 0.000 1.305 446 S CA -0.824 57.298 58.200 -0.129 0.000 1.022 446 S CB 1.084 64.220 63.200 -0.107 0.000 0.940 446 S HN 0.576 nan 8.310 nan 0.000 0.525 447 H N 2.246 121.188 119.070 -0.214 0.000 2.722 447 H HA 0.150 4.706 4.556 -0.000 0.000 0.328 447 H C -0.141 174.987 175.328 -0.334 0.000 1.067 447 H CA -0.015 55.886 56.048 -0.244 0.000 1.447 447 H CB 0.233 29.926 29.762 -0.115 0.000 1.469 447 H HN 0.691 nan 8.280 nan 0.000 0.544 448 H N 5.012 123.882 119.070 -0.332 0.000 2.525 448 H HA 0.239 4.795 4.556 -0.000 0.000 0.339 448 H C 0.330 175.490 175.328 -0.279 0.000 1.109 448 H CA -0.177 55.764 56.048 -0.179 0.000 1.352 448 H CB 1.069 30.732 29.762 -0.165 0.000 1.461 448 H HN 0.678 nan 8.280 nan 0.000 0.533 449 H N 0.000 119.184 119.070 0.190 0.000 2.539 449 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 449 H CA 0.000 56.138 56.048 0.149 0.000 1.023 449 H CB 0.000 29.840 29.762 0.129 0.000 1.292 449 H HN 0.000 nan 8.280 nan 0.000 0.496