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 1hqa_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEQT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.441 176.300 0.235 0.000 1.140 4 M CA 0.000 55.343 55.300 0.072 0.000 0.988 4 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 5 P HA 0.476 nan 4.420 nan 0.000 0.282 5 P C -0.738 176.665 177.300 0.171 0.000 1.249 5 P CA -0.506 62.686 63.100 0.153 0.000 0.806 5 P CB 1.198 32.945 31.700 0.078 0.000 0.984 6 V N 0.200 120.116 119.914 0.002 0.000 2.713 6 V HA 0.362 4.480 4.120 -0.003 0.000 0.307 6 V C -0.040 176.063 176.094 0.015 0.000 1.052 6 V CA -1.184 61.057 62.300 -0.098 0.000 0.967 6 V CB 1.069 32.718 31.823 -0.290 0.000 1.019 6 V HN 0.180 nan 8.190 nan 0.000 0.459 7 L N 3.616 124.880 121.223 0.069 0.000 2.485 7 L HA 0.285 4.623 4.340 -0.003 0.000 0.279 7 L C 1.387 178.349 176.870 0.152 0.000 1.124 7 L CA 0.632 55.535 54.840 0.104 0.000 0.888 7 L CB -0.463 41.700 42.059 0.172 0.000 1.217 7 L HN 0.885 nan 8.230 nan 0.000 0.464 8 E N 1.868 122.098 120.200 0.049 0.000 2.152 8 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 8 E C 0.302 176.892 176.600 -0.016 0.000 0.983 8 E CA 0.747 57.183 56.400 0.061 0.000 0.818 8 E CB 0.093 29.798 29.700 0.009 0.000 0.758 8 E HN 0.515 nan 8.360 nan 0.000 0.467 9 N N -0.326 118.201 118.700 -0.289 0.000 2.616 9 N HA 0.132 4.870 4.740 -0.003 0.000 0.281 9 N C -1.167 173.846 175.510 -0.829 0.000 1.145 9 N CA -0.326 52.319 53.050 -0.676 0.000 0.919 9 N CB 0.911 39.210 38.487 -0.314 0.000 1.509 9 N HN -0.159 nan 8.380 nan 0.000 0.537 10 R N 1.576 121.142 120.500 -1.558 0.000 2.700 10 R HA 0.428 4.766 4.340 -0.003 0.000 0.399 10 R C -0.273 175.747 176.300 -0.467 0.000 1.115 10 R CA -0.388 55.267 56.100 -0.742 0.000 1.058 10 R CB 0.814 30.889 30.300 -0.375 0.000 1.389 10 R HN 0.486 nan 8.270 nan 0.000 0.582 11 A N 0.915 123.469 122.820 -0.443 0.000 2.304 11 A HA 0.624 4.942 4.320 -0.003 0.000 0.271 11 A C 0.361 177.876 177.584 -0.115 0.000 1.091 11 A CA -0.353 51.592 52.037 -0.152 0.000 0.812 11 A CB 0.451 19.397 19.000 -0.090 0.000 1.056 11 A HN 0.369 nan 8.150 nan 0.000 0.489 12 A N 0.728 123.511 122.820 -0.061 0.000 2.580 12 A HA 0.190 4.508 4.320 -0.003 0.000 0.244 12 A C 0.985 178.534 177.584 -0.058 0.000 1.045 12 A CA 0.052 52.059 52.037 -0.051 0.000 0.761 12 A CB 0.043 19.023 19.000 -0.034 0.000 0.962 12 A HN 0.785 nan 8.150 nan 0.000 0.512 13 Q N 1.508 121.274 119.800 -0.057 0.000 2.364 13 Q HA 0.050 4.388 4.340 -0.003 0.000 0.207 13 Q C 1.150 177.125 176.000 -0.042 0.000 0.970 13 Q CA 1.422 57.191 55.803 -0.055 0.000 0.888 13 Q CB 0.030 28.736 28.738 -0.053 0.000 0.951 13 Q HN 0.987 nan 8.270 nan 0.000 0.469 14 G N -0.390 108.389 108.800 -0.035 0.000 3.046 14 G HA2 0.033 3.991 3.960 -0.003 0.000 0.137 14 G HA3 0.033 3.991 3.960 -0.003 0.000 0.137 14 G C -1.488 173.397 174.900 -0.025 0.000 1.207 14 G CA -0.352 44.731 45.100 -0.028 0.000 1.218 14 G HN 0.091 nan 8.290 nan 0.000 0.625 15 D N 1.220 121.607 120.400 -0.021 0.000 2.339 15 D HA 0.248 4.886 4.640 -0.003 0.000 0.241 15 D C 1.612 177.901 176.300 -0.018 0.000 1.183 15 D CA -0.644 53.345 54.000 -0.019 0.000 0.859 15 D CB 0.685 41.474 40.800 -0.017 0.000 1.067 15 D HN 0.028 nan 8.370 nan 0.000 0.484 16 I N 3.295 123.854 120.570 -0.019 0.000 2.236 16 I HA -0.272 3.896 4.170 -0.003 0.000 0.249 16 I C 2.370 178.478 176.117 -0.015 0.000 1.102 16 I CA 1.564 62.854 61.300 -0.017 0.000 1.365 16 I CB -1.539 36.450 38.000 -0.018 0.000 1.051 16 I HN 0.603 nan 8.210 nan 0.000 0.420 17 T N -1.977 112.569 114.554 -0.014 0.000 3.113 17 T HA 0.364 4.712 4.350 -0.003 0.000 0.256 17 T C 0.800 175.493 174.700 -0.011 0.000 1.131 17 T CA 0.311 62.403 62.100 -0.012 0.000 1.074 17 T CB -0.184 68.677 68.868 -0.012 0.000 0.944 17 T HN 0.245 nan 8.240 nan 0.000 0.516 18 A N 1.943 124.755 122.820 -0.012 0.000 2.294 18 A HA 0.735 5.053 4.320 -0.003 0.000 0.330 18 A C -2.718 174.859 177.584 -0.012 0.000 1.133 18 A CA -2.246 49.784 52.037 -0.012 0.000 0.836 18 A CB 0.425 19.418 19.000 -0.013 0.000 1.190 18 A HN 0.196 nan 8.150 nan 0.000 0.492 19 P HA 0.245 nan 4.420 nan 0.000 0.262 19 P C 1.009 178.302 177.300 -0.012 0.000 1.182 19 P CA 1.998 65.092 63.100 -0.010 0.000 0.761 19 P CB 0.552 32.246 31.700 -0.009 0.000 0.795 20 G N 2.969 111.761 108.800 -0.013 0.000 2.189 20 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.267 20 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.267 20 G C 1.233 176.122 174.900 -0.019 0.000 0.975 20 G CA 0.417 45.508 45.100 -0.015 0.000 0.644 20 G HN 0.746 nan 8.290 nan 0.000 0.537 21 G N -0.064 108.725 108.800 -0.018 0.000 2.511 21 G HA2 0.356 4.314 3.960 -0.003 0.000 0.217 21 G HA3 0.356 4.314 3.960 -0.003 0.000 0.217 21 G C 1.574 176.460 174.900 -0.023 0.000 1.133 21 G CA 1.762 46.849 45.100 -0.021 0.000 0.792 21 G HN 1.513 nan 8.290 nan 0.000 0.539 22 A N 0.114 122.922 122.820 -0.020 0.000 2.308 22 A HA 0.382 4.700 4.320 -0.003 0.000 0.217 22 A C 1.316 178.886 177.584 -0.023 0.000 1.216 22 A CA -0.447 51.577 52.037 -0.021 0.000 0.864 22 A CB 0.027 19.018 19.000 -0.015 0.000 0.902 22 A HN 0.312 nan 8.150 nan 0.000 0.499 23 R N -0.074 120.411 120.500 -0.025 0.000 2.640 23 R HA 0.158 4.496 4.340 -0.003 0.000 0.270 23 R C 0.585 176.860 176.300 -0.042 0.000 1.024 23 R CA 0.247 56.330 56.100 -0.028 0.000 1.085 23 R CB 0.348 30.631 30.300 -0.028 0.000 0.963 23 R HN 0.347 nan 8.270 nan 0.000 0.426 24 R N 1.512 121.985 120.500 -0.045 0.000 2.307 24 R HA 0.204 4.542 4.340 -0.003 0.000 0.200 24 R C 0.125 176.376 176.300 -0.083 0.000 0.893 24 R CA 0.137 56.193 56.100 -0.074 0.000 1.042 24 R CB 0.373 30.639 30.300 -0.057 0.000 1.059 24 R HN 0.386 nan 8.270 nan 0.000 0.530 25 L N 0.589 121.780 121.223 -0.054 0.000 2.334 25 L HA 0.278 4.616 4.340 -0.003 0.000 0.275 25 L C 1.147 177.989 176.870 -0.047 0.000 1.036 25 L CA -0.292 54.518 54.840 -0.049 0.000 0.807 25 L CB 1.879 43.921 42.059 -0.030 0.000 1.231 25 L HN 0.063 nan 8.230 nan 0.000 0.438 26 T N -2.560 111.966 114.554 -0.047 0.000 3.044 26 T HA 0.471 4.819 4.350 -0.003 0.000 0.260 26 T C 0.415 175.098 174.700 -0.029 0.000 1.019 26 T CA 0.111 62.188 62.100 -0.039 0.000 0.921 26 T CB 0.536 69.377 68.868 -0.045 0.000 1.053 26 T HN 0.792 nan 8.240 nan 0.000 0.533 27 G N 0.055 108.841 108.800 -0.025 0.000 2.441 27 G HA2 0.355 4.313 3.960 -0.003 0.000 0.294 27 G HA3 0.355 4.313 3.960 -0.003 0.000 0.294 27 G C -2.152 172.740 174.900 -0.013 0.000 1.393 27 G CA -0.784 44.305 45.100 -0.018 0.000 0.796 27 G HN 0.123 nan 8.290 nan 0.000 0.494 28 D N -0.233 120.162 120.400 -0.009 0.000 2.443 28 D HA 0.082 4.720 4.640 -0.003 0.000 0.239 28 D C 0.472 176.770 176.300 -0.004 0.000 1.136 28 D CA 0.065 54.062 54.000 -0.006 0.000 0.879 28 D CB 1.077 41.874 40.800 -0.004 0.000 1.195 28 D HN 0.241 nan 8.370 nan 0.000 0.443 29 Q N 2.009 121.808 119.800 -0.001 0.000 2.356 29 Q HA 0.003 4.341 4.340 -0.003 0.000 0.205 29 Q C 1.783 177.786 176.000 0.005 0.000 0.901 29 Q CA 0.234 56.038 55.803 0.003 0.000 0.938 29 Q CB 0.199 28.941 28.738 0.006 0.000 1.081 29 Q HN 0.557 nan 8.270 nan 0.000 0.517 30 T N 1.573 116.129 114.554 0.003 0.000 2.624 30 T HA -0.226 4.122 4.350 -0.003 0.000 0.268 30 T C 1.868 176.569 174.700 0.003 0.000 1.041 30 T CA 1.967 64.069 62.100 0.003 0.000 1.159 30 T CB -0.192 68.677 68.868 0.002 0.000 0.863 30 T HN 0.430 nan 8.240 nan 0.000 0.434 31 A N 1.377 124.198 122.820 0.002 0.000 1.902 31 A HA 0.182 4.500 4.320 -0.003 0.000 0.217 31 A C 2.673 180.259 177.584 0.004 0.000 1.181 31 A CA 1.866 53.904 52.037 0.001 0.000 0.623 31 A CB -1.139 17.861 19.000 -0.000 0.000 0.818 31 A HN 0.534 nan 8.150 nan 0.000 0.443 32 A N -0.889 121.935 122.820 0.007 0.000 1.933 32 A HA -0.022 4.296 4.320 -0.003 0.000 0.218 32 A C 2.083 179.678 177.584 0.018 0.000 1.175 32 A CA 1.670 53.716 52.037 0.014 0.000 0.628 32 A CB -0.478 18.532 19.000 0.016 0.000 0.814 32 A HN 0.431 nan 8.150 nan 0.000 0.444 33 L N -0.662 120.570 121.223 0.015 0.000 2.072 33 L HA -0.051 4.287 4.340 -0.003 0.000 0.205 33 L C 2.609 179.482 176.870 0.004 0.000 1.079 33 L CA 1.496 56.344 54.840 0.014 0.000 0.752 33 L CB -0.413 41.654 42.059 0.013 0.000 0.906 33 L HN 0.308 nan 8.230 nan 0.000 0.436 34 R N -0.404 120.096 120.500 -0.000 0.000 2.091 34 R HA -0.178 4.160 4.340 -0.003 0.000 0.238 34 R C 1.542 177.835 176.300 -0.012 0.000 1.136 34 R CA 1.604 57.699 56.100 -0.008 0.000 0.959 34 R CB -0.459 29.837 30.300 -0.007 0.000 0.856 34 R HN 0.371 nan 8.270 nan 0.000 0.437 35 D N -0.402 119.995 120.400 -0.005 0.000 2.350 35 D HA -0.040 4.598 4.640 -0.003 0.000 0.216 35 D C 1.211 177.503 176.300 -0.012 0.000 0.968 35 D CA 0.880 54.876 54.000 -0.007 0.000 0.894 35 D CB 0.114 40.917 40.800 0.004 0.000 0.909 35 D HN 0.053 nan 8.370 nan 0.000 0.520 36 S N -0.183 115.512 115.700 -0.008 0.000 2.524 36 S HA 0.067 4.535 4.470 -0.003 0.000 0.216 36 S C 0.499 175.059 174.600 -0.065 0.000 0.987 36 S CA -0.286 57.902 58.200 -0.020 0.000 0.909 36 S CB 0.538 63.751 63.200 0.021 0.000 0.781 36 S HN 0.070 nan 8.310 nan 0.000 0.521 37 L N 2.554 123.743 121.223 -0.057 0.000 2.283 37 L HA 0.489 4.827 4.340 -0.003 0.000 0.287 37 L C 0.189 176.999 176.870 -0.101 0.000 1.073 37 L CA -0.035 54.761 54.840 -0.074 0.000 0.822 37 L CB 0.367 42.397 42.059 -0.050 0.000 1.186 37 L HN -0.013 nan 8.230 nan 0.000 0.436 38 S N 1.604 117.215 115.700 -0.148 0.000 2.575 38 S HA 0.483 4.951 4.470 -0.003 0.000 0.278 38 S C -0.148 174.274 174.600 -0.297 0.000 1.139 38 S CA -0.717 57.376 58.200 -0.177 0.000 0.954 38 S CB 1.067 64.167 63.200 -0.167 0.000 1.054 38 S HN 0.640 nan 8.310 nan 0.000 0.483 39 D N 2.330 122.557 120.400 -0.289 0.000 2.368 39 D HA 0.225 4.863 4.640 -0.003 0.000 0.218 39 D C 0.150 176.262 176.300 -0.313 0.000 1.112 39 D CA -0.305 53.415 54.000 -0.466 0.000 0.834 39 D CB 0.130 40.797 40.800 -0.221 0.000 0.953 39 D HN 0.129 nan 8.370 nan 0.000 0.505 40 K N 1.513 121.798 120.400 -0.192 0.000 2.336 40 K HA 0.259 4.577 4.320 -0.003 0.000 0.262 40 K C -2.282 174.344 176.600 0.043 0.000 0.992 40 K CA -2.105 54.148 56.287 -0.057 0.000 0.927 40 K CB -0.393 32.073 32.500 -0.057 0.000 0.956 40 K HN 0.077 nan 8.250 nan 0.000 0.495 41 P HA 0.077 nan 4.420 nan 0.000 0.271 41 P C -1.033 176.317 177.300 0.084 0.000 1.218 41 P CA -0.083 63.097 63.100 0.132 0.000 0.780 41 P CB 0.700 32.433 31.700 0.055 0.000 0.901 42 A N 2.663 125.531 122.820 0.081 0.000 2.309 42 A HA 0.263 4.581 4.320 -0.003 0.000 0.298 42 A C 1.206 178.776 177.584 -0.023 0.000 1.165 42 A CA -0.313 51.736 52.037 0.020 0.000 0.821 42 A CB 0.271 19.280 19.000 0.015 0.000 1.102 42 A HN 0.613 nan 8.150 nan 0.000 0.500 43 K N 1.357 121.730 120.400 -0.046 0.000 2.242 43 K HA 0.050 4.368 4.320 -0.003 0.000 0.200 43 K C -0.083 176.436 176.600 -0.136 0.000 1.050 43 K CA 0.681 56.934 56.287 -0.058 0.000 0.981 43 K CB 0.049 32.527 32.500 -0.036 0.000 0.795 43 K HN 0.788 nan 8.250 nan 0.000 0.477 44 N N 0.133 118.709 118.700 -0.207 0.000 2.455 44 N HA 0.369 5.107 4.740 -0.003 0.000 0.278 44 N C -1.247 174.098 175.510 -0.276 0.000 1.291 44 N CA -0.552 52.230 53.050 -0.448 0.000 0.780 44 N CB 2.087 40.018 38.487 -0.927 0.000 1.520 44 N HN -0.037 nan 8.380 nan 0.000 0.486 45 I N 1.467 121.869 120.570 -0.280 0.000 2.569 45 I HA 0.439 4.607 4.170 -0.003 0.000 0.290 45 I C -0.781 175.216 176.117 -0.199 0.000 1.088 45 I CA -0.535 60.689 61.300 -0.127 0.000 1.047 45 I CB 2.179 40.212 38.000 0.054 0.000 1.237 45 I HN 0.279 nan 8.210 nan 0.000 0.421 46 I N 6.852 127.347 120.570 -0.124 0.000 2.410 46 I HA 0.368 4.536 4.170 -0.003 0.000 0.286 46 I C -0.763 175.266 176.117 -0.147 0.000 1.009 46 I CA -0.505 60.718 61.300 -0.128 0.000 1.111 46 I CB 2.001 39.998 38.000 -0.006 0.000 1.262 46 I HN 0.330 nan 8.210 nan 0.000 0.443 47 L N 7.250 128.332 121.223 -0.235 0.000 2.280 47 L HA 0.518 4.856 4.340 -0.003 0.000 0.287 47 L C -1.208 175.546 176.870 -0.193 0.000 1.023 47 L CA -0.694 54.029 54.840 -0.195 0.000 0.819 47 L CB 1.200 43.153 42.059 -0.177 0.000 1.212 47 L HN 0.443 nan 8.230 nan 0.000 0.420 48 L N 6.282 127.396 121.223 -0.182 0.000 2.313 48 L HA 0.514 4.852 4.340 -0.003 0.000 0.283 48 L C -0.143 176.600 176.870 -0.212 0.000 1.013 48 L CA -0.527 54.210 54.840 -0.171 0.000 0.816 48 L CB 1.872 43.843 42.059 -0.148 0.000 1.236 48 L HN 0.466 nan 8.230 nan 0.000 0.419 49 I N 2.424 122.877 120.570 -0.194 0.000 2.406 49 I HA 0.388 4.556 4.170 -0.003 0.000 0.290 49 I C 0.643 176.675 176.117 -0.142 0.000 0.999 49 I CA -0.307 60.865 61.300 -0.214 0.000 1.124 49 I CB 1.875 39.745 38.000 -0.217 0.000 1.289 49 I HN 0.593 nan 8.210 nan 0.000 0.441 50 G N 4.850 113.561 108.800 -0.149 0.000 2.356 50 G HA2 0.167 4.125 3.960 -0.003 0.000 0.312 50 G HA3 0.167 4.125 3.960 -0.003 0.000 0.312 50 G C -0.309 174.529 174.900 -0.104 0.000 1.096 50 G CA -0.323 44.702 45.100 -0.124 0.000 0.950 50 G HN 0.592 nan 8.290 nan 0.000 0.428 51 D N 2.055 122.418 120.400 -0.062 0.000 2.371 51 D HA 0.323 4.961 4.640 -0.003 0.000 0.256 51 D C 1.446 177.713 176.300 -0.056 0.000 1.193 51 D CA 1.324 55.292 54.000 -0.053 0.000 0.881 51 D CB 0.912 41.741 40.800 0.049 0.000 1.143 51 D HN 0.777 nan 8.370 nan 0.000 0.473 52 G N 4.210 112.888 108.800 -0.204 0.000 2.162 52 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 52 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 52 G C 0.721 175.638 174.900 0.029 0.000 0.976 52 G CA 0.393 45.510 45.100 0.028 0.000 0.655 52 G HN 0.578 nan 8.290 nan 0.000 0.533 53 M N 2.234 121.801 119.600 -0.054 0.000 3.436 53 M HA 0.447 4.925 4.480 -0.003 0.000 0.240 53 M C 1.130 177.420 176.300 -0.018 0.000 1.469 53 M CA 0.536 55.811 55.300 -0.042 0.000 1.622 53 M CB -0.719 31.829 32.600 -0.086 0.000 1.098 53 M HN 0.284 nan 8.290 nan 0.000 0.568 54 G N 1.691 110.511 108.800 0.032 0.000 2.621 54 G HA2 0.087 4.045 3.960 -0.003 0.000 0.271 54 G HA3 0.087 4.045 3.960 -0.003 0.000 0.271 54 G C -0.041 174.890 174.900 0.051 0.000 1.236 54 G CA -0.454 44.681 45.100 0.059 0.000 0.958 54 G HN 0.695 nan 8.290 nan 0.000 0.512 55 D N -0.908 119.529 120.400 0.063 0.000 2.182 55 D HA -0.143 4.495 4.640 -0.003 0.000 0.201 55 D C 2.508 178.842 176.300 0.057 0.000 0.986 55 D CA 1.684 55.718 54.000 0.057 0.000 0.847 55 D CB 0.178 41.015 40.800 0.061 0.000 0.942 55 D HN 0.267 nan 8.370 nan 0.000 0.467 56 S N -0.196 115.537 115.700 0.056 0.000 2.368 56 S HA -0.187 4.281 4.470 -0.003 0.000 0.225 56 S C 1.752 176.378 174.600 0.043 0.000 1.030 56 S CA 1.105 59.332 58.200 0.044 0.000 0.999 56 S CB -0.086 63.135 63.200 0.034 0.000 0.844 56 S HN 0.084 nan 8.310 nan 0.000 0.459 57 E N 1.075 121.300 120.200 0.043 0.000 2.110 57 E HA 0.004 4.352 4.350 -0.003 0.000 0.193 57 E C 1.883 178.519 176.600 0.061 0.000 0.988 57 E CA 1.110 57.531 56.400 0.035 0.000 0.804 57 E CB -0.283 29.426 29.700 0.015 0.000 0.745 57 E HN 0.590 nan 8.360 nan 0.000 0.458 58 I N 0.378 120.989 120.570 0.068 0.000 2.252 58 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 58 I C 1.980 178.209 176.117 0.188 0.000 1.102 58 I CA 1.278 62.654 61.300 0.127 0.000 1.385 58 I CB -0.375 37.683 38.000 0.097 0.000 1.064 58 I HN 0.116 nan 8.210 nan 0.000 0.414 59 T N 0.835 115.458 114.554 0.115 0.000 2.708 59 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 59 T C 2.088 176.845 174.700 0.094 0.000 1.037 59 T CA 1.445 63.600 62.100 0.091 0.000 1.146 59 T CB -0.363 68.541 68.868 0.061 0.000 0.865 59 T HN 0.462 nan 8.240 nan 0.000 0.435 60 A N 1.514 124.390 122.820 0.094 0.000 1.902 60 A HA 0.159 4.477 4.320 -0.003 0.000 0.217 60 A C 2.646 180.329 177.584 0.166 0.000 1.181 60 A CA 1.833 53.932 52.037 0.104 0.000 0.623 60 A CB -1.104 17.938 19.000 0.070 0.000 0.818 60 A HN 0.513 nan 8.150 nan 0.000 0.443 61 A N -0.632 122.309 122.820 0.201 0.000 1.930 61 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 61 A C 2.251 180.028 177.584 0.323 0.000 1.175 61 A CA 1.562 53.785 52.037 0.311 0.000 0.627 61 A CB -0.455 18.738 19.000 0.322 0.000 0.815 61 A HN 0.546 nan 8.150 nan 0.000 0.443 62 R N -0.215 120.367 120.500 0.138 0.000 2.062 62 R HA -0.148 4.190 4.340 -0.003 0.000 0.231 62 R C 1.846 178.064 176.300 -0.137 0.000 1.136 62 R CA 1.636 57.533 56.100 -0.338 0.000 0.948 62 R CB -0.357 29.760 30.300 -0.304 0.000 0.845 62 R HN 0.500 nan 8.270 nan 0.000 0.430 63 N N 0.180 118.878 118.700 -0.003 0.000 2.036 63 N HA -0.248 4.490 4.740 -0.003 0.000 0.195 63 N C 1.559 177.097 175.510 0.048 0.000 1.037 63 N CA 1.628 54.689 53.050 0.019 0.000 0.855 63 N CB -0.758 37.763 38.487 0.057 0.000 1.033 63 N HN 0.317 nan 8.380 nan 0.000 0.423 64 Y N 0.922 121.244 120.300 0.037 0.000 2.133 64 Y HA -0.078 4.470 4.550 -0.003 0.000 0.287 64 Y C 2.267 178.216 175.900 0.082 0.000 1.134 64 Y CA 2.092 60.237 58.100 0.076 0.000 1.133 64 Y CB -0.416 38.133 38.460 0.147 0.000 0.987 64 Y HN 0.089 nan 8.280 nan 0.000 0.502 65 A N -0.737 122.255 122.820 0.286 0.000 2.021 65 A HA 0.023 4.341 4.320 -0.003 0.000 0.216 65 A C 1.716 179.311 177.584 0.018 0.000 1.163 65 A CA 1.396 53.571 52.037 0.231 0.000 0.676 65 A CB -0.122 19.154 19.000 0.459 0.000 0.818 65 A HN 0.509 nan 8.150 nan 0.000 0.453 66 E N -1.156 118.979 120.200 -0.108 0.000 2.572 66 E HA 0.323 4.671 4.350 -0.003 0.000 0.220 66 E C 0.618 177.151 176.600 -0.112 0.000 0.945 66 E CA 0.575 56.890 56.400 -0.142 0.000 1.070 66 E CB 0.606 30.127 29.700 -0.298 0.000 1.090 66 E HN 0.681 nan 8.360 nan 0.000 0.506 67 G N 1.282 110.020 108.800 -0.105 0.000 2.705 67 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.686 67 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.686 67 G C 0.824 175.682 174.900 -0.069 0.000 1.285 67 G CA -0.164 44.888 45.100 -0.079 0.000 0.800 67 G HN 0.195 nan 8.290 nan 0.000 0.611 68 A N 0.516 123.309 122.820 -0.045 0.000 1.948 68 A HA 0.179 4.497 4.320 -0.003 0.000 0.220 68 A C 2.690 180.258 177.584 -0.027 0.000 1.177 68 A CA 2.742 54.761 52.037 -0.030 0.000 0.636 68 A CB -0.603 18.387 19.000 -0.016 0.000 0.815 68 A HN 2.421 nan 8.150 nan 0.000 0.449 69 G N -1.090 107.693 108.800 -0.028 0.000 2.985 69 G HA2 0.400 4.358 3.960 -0.003 0.000 0.209 69 G HA3 0.400 4.358 3.960 -0.003 0.000 0.209 69 G C 0.784 175.676 174.900 -0.013 0.000 1.165 69 G CA 0.644 45.733 45.100 -0.019 0.000 0.776 69 G HN 0.755 nan 8.290 nan 0.000 0.541 70 G N -0.314 108.469 108.800 -0.028 0.000 2.529 70 G HA2 0.423 4.382 3.960 -0.003 0.000 0.277 70 G HA3 0.423 4.382 3.960 -0.003 0.000 0.277 70 G C -0.915 174.031 174.900 0.077 0.000 1.383 70 G CA -0.452 44.640 45.100 -0.013 0.000 1.050 70 G HN 0.419 nan 8.290 nan 0.000 0.526 71 F N -1.673 118.175 119.950 -0.170 0.000 2.639 71 F HA 0.516 5.041 4.527 -0.003 0.000 0.320 71 F C -1.858 173.891 175.800 -0.085 0.000 1.128 71 F CA -1.629 56.302 58.000 -0.115 0.000 1.037 71 F CB 1.094 40.069 39.000 -0.042 0.000 1.288 71 F HN 0.284 nan 8.300 nan 0.000 0.463 72 F N 6.491 126.145 119.950 -0.494 0.000 2.444 72 F HA 0.341 4.867 4.527 -0.003 0.000 0.360 72 F C 1.387 176.656 175.800 -0.886 0.000 1.106 72 F CA -0.509 57.198 58.000 -0.488 0.000 1.170 72 F CB 0.906 39.720 39.000 -0.311 0.000 1.113 72 F HN 0.429 nan 8.300 nan 0.000 0.521 73 K N 2.384 122.578 120.400 -0.344 0.000 2.218 73 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 73 K C 1.908 178.354 176.600 -0.257 0.000 1.046 73 K CA 1.103 57.206 56.287 -0.306 0.000 0.933 73 K CB -0.629 31.851 32.500 -0.034 0.000 0.728 73 K HN 0.795 nan 8.250 nan 0.000 0.454 74 G N 0.680 109.356 108.800 -0.207 0.000 2.664 74 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.216 74 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.216 74 G C 1.634 176.412 174.900 -0.204 0.000 1.243 74 G CA 0.011 44.999 45.100 -0.186 0.000 0.859 74 G HN 0.135 nan 8.290 nan 0.000 0.574 75 I N 1.500 121.928 120.570 -0.237 0.000 2.236 75 I HA -0.184 3.984 4.170 -0.003 0.000 0.249 75 I C 1.608 177.656 176.117 -0.114 0.000 1.102 75 I CA 1.413 62.593 61.300 -0.201 0.000 1.365 75 I CB -0.086 37.729 38.000 -0.309 0.000 1.051 75 I HN 0.123 nan 8.210 nan 0.000 0.420 76 D N 0.438 120.748 120.400 -0.149 0.000 2.350 76 D HA 0.117 4.755 4.640 -0.003 0.000 0.213 76 D C 1.917 178.222 176.300 0.008 0.000 1.031 76 D CA 0.609 54.565 54.000 -0.074 0.000 0.861 76 D CB 0.351 41.098 40.800 -0.089 0.000 0.926 76 D HN 0.296 nan 8.370 nan 0.000 0.520 77 A N 0.301 123.061 122.820 -0.100 0.000 2.208 77 A HA 0.087 4.405 4.320 -0.003 0.000 0.209 77 A C 0.981 178.592 177.584 0.045 0.000 1.161 77 A CA -0.030 52.049 52.037 0.069 0.000 0.782 77 A CB -0.257 18.748 19.000 0.009 0.000 0.816 77 A HN 0.109 nan 8.150 nan 0.000 0.477 78 L N 1.154 122.388 121.223 0.019 0.000 2.418 78 L HA 0.168 4.506 4.340 -0.003 0.000 0.274 78 L C -0.950 175.972 176.870 0.086 0.000 1.135 78 L CA -1.047 53.821 54.840 0.048 0.000 0.870 78 L CB 0.740 42.818 42.059 0.031 0.000 1.154 78 L HN 0.155 nan 8.230 nan 0.000 0.462 79 P HA -0.040 nan 4.420 nan 0.000 0.227 79 P C 0.059 177.406 177.300 0.077 0.000 1.161 79 P CA 0.628 63.792 63.100 0.106 0.000 0.788 79 P CB 0.611 32.389 31.700 0.130 0.000 0.822 80 L N 1.447 122.714 121.223 0.072 0.000 2.287 80 L HA 0.381 4.719 4.340 -0.003 0.000 0.287 80 L C 0.542 177.429 176.870 0.029 0.000 1.022 80 L CA -0.141 54.725 54.840 0.043 0.000 0.814 80 L CB 0.832 42.910 42.059 0.033 0.000 1.217 80 L HN -0.011 nan 8.230 nan 0.000 0.420 81 T N 0.041 114.609 114.554 0.024 0.000 2.906 81 T HA 0.971 5.319 4.350 -0.003 0.000 0.295 81 T C -0.081 174.626 174.700 0.012 0.000 1.061 81 T CA -0.554 61.553 62.100 0.010 0.000 1.000 81 T CB 2.576 71.456 68.868 0.020 0.000 1.103 81 T HN 0.718 nan 8.240 nan 0.000 0.486 82 G N 0.288 109.087 108.800 -0.001 0.000 2.731 82 G HA2 0.612 4.570 3.960 -0.003 0.000 0.309 82 G HA3 0.612 4.570 3.960 -0.003 0.000 0.309 82 G C -2.110 172.802 174.900 0.020 0.000 1.273 82 G CA -0.902 44.210 45.100 0.020 0.000 0.798 82 G HN 0.736 nan 8.290 nan 0.000 0.509 83 Q N -0.624 119.215 119.800 0.064 0.000 2.347 83 Q HA 0.616 4.954 4.340 -0.003 0.000 0.271 83 Q C -1.458 174.674 176.000 0.220 0.000 1.064 83 Q CA -0.779 55.090 55.803 0.110 0.000 0.800 83 Q CB 2.569 31.375 28.738 0.112 0.000 1.304 83 Q HN 0.723 nan 8.270 nan 0.000 0.438 84 Y N -1.444 118.918 120.300 0.104 0.000 2.512 84 Y HA 0.824 5.372 4.550 -0.003 0.000 0.348 84 Y C -0.663 175.313 175.900 0.128 0.000 0.990 84 Y CA -1.907 56.262 58.100 0.116 0.000 1.033 84 Y CB 0.552 39.082 38.460 0.117 0.000 1.259 84 Y HN 0.569 nan 8.280 nan 0.000 0.461 85 T N 0.229 114.838 114.554 0.091 0.000 2.882 85 T HA 0.465 4.813 4.350 -0.003 0.000 0.287 85 T C -0.521 174.005 174.700 -0.290 0.000 0.992 85 T CA -0.188 61.859 62.100 -0.088 0.000 1.076 85 T CB 0.537 69.467 68.868 0.103 0.000 0.961 85 T HN 0.953 nan 8.240 nan 0.000 0.490 86 H N -0.636 118.378 119.070 -0.094 0.000 2.777 86 H HA 0.299 4.853 4.556 -0.003 0.000 0.244 86 H C -0.308 174.943 175.328 -0.128 0.000 1.185 86 H CA -1.198 54.727 56.048 -0.205 0.000 0.945 86 H CB -1.293 28.404 29.762 -0.109 0.000 1.994 86 H HN 0.729 nan 8.280 nan 0.000 0.638 87 Y N 0.621 120.880 120.300 -0.069 0.000 2.683 87 Y HA 0.503 5.051 4.550 -0.003 0.000 0.340 87 Y C 0.447 176.323 175.900 -0.040 0.000 1.245 87 Y CA -0.725 57.356 58.100 -0.031 0.000 1.485 87 Y CB 0.405 38.827 38.460 -0.065 0.000 1.328 87 Y HN 0.314 nan 8.280 nan 0.000 0.603 88 A N 3.953 126.818 122.820 0.075 0.000 2.580 88 A HA 0.822 5.141 4.320 -0.003 0.000 0.275 88 A C -0.894 176.719 177.584 0.047 0.000 1.321 88 A CA -1.132 50.901 52.037 -0.006 0.000 0.924 88 A CB 0.571 19.565 19.000 -0.010 0.000 1.512 88 A HN 0.822 nan 8.150 nan 0.000 0.492 89 L N 0.533 121.766 121.223 0.017 0.000 2.354 89 L HA 0.364 4.702 4.340 -0.003 0.000 0.269 89 L C -0.068 176.813 176.870 0.019 0.000 1.005 89 L CA -0.897 53.953 54.840 0.017 0.000 0.819 89 L CB 1.656 43.724 42.059 0.015 0.000 1.311 89 L HN 0.781 nan 8.230 nan 0.000 0.423 90 N N 2.234 120.923 118.700 -0.017 0.000 2.442 90 N HA -0.000 4.738 4.740 -0.003 0.000 0.265 90 N C 0.602 176.098 175.510 -0.022 0.000 1.138 90 N CA 0.175 53.215 53.050 -0.016 0.000 0.956 90 N CB 1.455 39.919 38.487 -0.038 0.000 1.067 90 N HN 0.655 nan 8.380 nan 0.000 0.474 91 K N 3.656 124.033 120.400 -0.039 0.000 2.074 91 K HA -0.228 4.090 4.320 -0.003 0.000 0.209 91 K C 1.486 178.002 176.600 -0.140 0.000 1.048 91 K CA 1.562 57.758 56.287 -0.153 0.000 0.926 91 K CB 0.080 32.311 32.500 -0.449 0.000 0.713 91 K HN 0.373 nan 8.250 nan 0.000 0.444 92 K N 0.022 120.359 120.400 -0.106 0.000 2.025 92 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 92 K C 1.938 178.512 176.600 -0.043 0.000 1.049 92 K CA 2.201 58.443 56.287 -0.074 0.000 0.933 92 K CB -0.373 32.091 32.500 -0.060 0.000 0.714 92 K HN 0.397 nan 8.250 nan 0.000 0.438 93 T N -4.178 110.355 114.554 -0.035 0.000 3.051 93 T HA 0.217 4.565 4.350 -0.003 0.000 0.255 93 T C 1.455 176.146 174.700 -0.016 0.000 1.085 93 T CA 0.576 62.664 62.100 -0.020 0.000 1.109 93 T CB 0.088 68.945 68.868 -0.018 0.000 0.921 93 T HN 0.352 nan 8.240 nan 0.000 0.488 94 G N 1.520 110.305 108.800 -0.026 0.000 2.184 94 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 94 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 94 G C 0.064 174.954 174.900 -0.017 0.000 0.975 94 G CA 0.436 45.525 45.100 -0.019 0.000 0.642 94 G HN 0.684 nan 8.290 nan 0.000 0.536 95 K N 0.706 121.088 120.400 -0.031 0.000 2.102 95 K HA 0.468 4.786 4.320 -0.003 0.000 0.244 95 K C -2.366 174.175 176.600 -0.099 0.000 1.021 95 K CA -1.924 54.332 56.287 -0.052 0.000 0.913 95 K CB 0.586 33.057 32.500 -0.048 0.000 1.062 95 K HN -0.017 nan 8.250 nan 0.000 0.485 96 P HA -0.058 nan 4.420 nan 0.000 0.268 96 P C -1.154 175.829 177.300 -0.527 0.000 1.205 96 P CA 0.283 63.177 63.100 -0.344 0.000 0.771 96 P CB 0.440 31.763 31.700 -0.629 0.000 0.858 97 D N 2.014 122.203 120.400 -0.353 0.000 2.453 97 D HA 0.130 4.769 4.640 -0.003 0.000 0.238 97 D C 0.292 176.433 176.300 -0.266 0.000 1.088 97 D CA -0.518 53.311 54.000 -0.286 0.000 0.854 97 D CB 0.421 41.173 40.800 -0.080 0.000 1.076 97 D HN 0.252 nan 8.370 nan 0.000 0.533 98 Y N 1.622 121.960 120.300 0.063 0.000 2.384 98 Y HA -0.033 4.515 4.550 -0.003 0.000 0.289 98 Y C 1.034 176.996 175.900 0.103 0.000 1.152 98 Y CA 0.443 58.586 58.100 0.072 0.000 1.258 98 Y CB 0.074 38.546 38.460 0.021 0.000 0.979 98 Y HN 0.148 nan 8.280 nan 0.000 0.549 99 V N 0.380 120.401 119.914 0.178 0.000 2.349 99 V HA 0.198 4.316 4.120 -0.003 0.000 0.284 99 V C 0.255 176.399 176.094 0.082 0.000 1.014 99 V CA -0.998 61.389 62.300 0.144 0.000 0.826 99 V CB 1.215 33.097 31.823 0.098 0.000 1.009 99 V HN 0.059 nan 8.190 nan 0.000 0.431 100 T N 3.354 117.976 114.554 0.114 0.000 2.788 100 T HA 0.295 4.643 4.350 -0.003 0.000 0.287 100 T C -0.177 174.494 174.700 -0.049 0.000 1.007 100 T CA -0.339 61.793 62.100 0.053 0.000 1.005 100 T CB 0.881 69.819 68.868 0.116 0.000 1.012 100 T HN 0.933 nan 8.240 nan 0.000 0.530 101 D N 0.350 120.721 120.400 -0.048 0.000 2.569 101 D HA 0.336 4.974 4.640 -0.003 0.000 0.266 101 D C 0.984 177.302 176.300 0.029 0.000 1.164 101 D CA -0.634 53.316 54.000 -0.083 0.000 1.071 101 D CB 0.658 41.429 40.800 -0.048 0.000 1.183 101 D HN 0.414 nan 8.370 nan 0.000 0.613 102 S N -0.601 115.161 115.700 0.103 0.000 2.423 102 S HA -0.015 4.453 4.470 -0.003 0.000 0.231 102 S C 1.822 176.426 174.600 0.007 0.000 1.014 102 S CA 0.939 59.241 58.200 0.171 0.000 0.965 102 S CB -0.383 62.942 63.200 0.209 0.000 0.785 102 S HN 0.648 nan 8.310 nan 0.000 0.495 103 A N 1.910 124.702 122.820 -0.046 0.000 1.854 103 A HA 0.289 4.607 4.320 -0.003 0.000 0.214 103 A C 2.407 179.861 177.584 -0.216 0.000 1.192 103 A CA 1.381 53.336 52.037 -0.136 0.000 0.611 103 A CB -1.219 17.706 19.000 -0.124 0.000 0.832 103 A HN 0.505 nan 8.150 nan 0.000 0.442 104 A N 0.432 123.139 122.820 -0.189 0.000 1.933 104 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 104 A C 2.507 179.956 177.584 -0.226 0.000 1.175 104 A CA 2.452 54.356 52.037 -0.222 0.000 0.628 104 A CB -0.965 17.936 19.000 -0.166 0.000 0.814 104 A HN 0.904 nan 8.150 nan 0.000 0.444 105 S N 0.276 115.881 115.700 -0.158 0.000 2.355 105 S HA 0.048 4.516 4.470 -0.003 0.000 0.222 105 S C 2.146 176.444 174.600 -0.503 0.000 1.031 105 S CA 1.235 59.351 58.200 -0.140 0.000 0.993 105 S CB -0.805 62.449 63.200 0.090 0.000 0.859 105 S HN 0.900 nan 8.310 nan 0.000 0.453 106 A N 1.773 124.139 122.820 -0.757 0.000 1.933 106 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 106 A C 2.385 179.274 177.584 -1.158 0.000 1.175 106 A CA 2.043 53.138 52.037 -1.570 0.000 0.628 106 A CB -1.617 16.894 19.000 -0.816 0.000 0.814 106 A HN 0.559 nan 8.150 nan 0.000 0.444 107 T N 0.218 114.390 114.554 -0.637 0.000 2.746 107 T HA -0.010 4.338 4.350 -0.003 0.000 0.267 107 T C 2.255 176.696 174.700 -0.433 0.000 1.039 107 T CA 1.523 63.343 62.100 -0.466 0.000 1.142 107 T CB -0.457 68.203 68.868 -0.346 0.000 0.866 107 T HN 0.609 nan 8.240 nan 0.000 0.444 108 A N 1.494 124.087 122.820 -0.377 0.000 1.883 108 A HA -0.136 4.182 4.320 -0.003 0.000 0.217 108 A C 2.148 179.677 177.584 -0.092 0.000 1.186 108 A CA 2.015 53.912 52.037 -0.234 0.000 0.624 108 A CB -1.097 17.799 19.000 -0.174 0.000 0.822 108 A HN 0.872 nan 8.150 nan 0.000 0.444 109 W N 0.781 122.085 121.300 0.006 0.000 2.658 109 W HA 0.091 4.749 4.660 -0.003 0.000 0.263 109 W C 1.770 178.388 176.519 0.165 0.000 1.274 109 W CA 1.090 58.504 57.345 0.115 0.000 1.343 109 W CB -0.910 28.640 29.460 0.151 0.000 1.106 109 W HN 0.331 nan 8.180 nan 0.000 0.615 110 S N -0.403 115.185 115.700 -0.187 0.000 2.501 110 S HA 0.020 4.488 4.470 -0.003 0.000 0.220 110 S C 1.479 176.072 174.600 -0.013 0.000 0.997 110 S CA 0.969 59.188 58.200 0.031 0.000 0.919 110 S CB -0.814 62.302 63.200 -0.140 0.000 0.778 110 S HN 0.377 nan 8.310 nan 0.000 0.523 111 T N -4.085 110.222 114.554 -0.412 0.000 2.966 111 T HA 0.527 4.875 4.350 -0.003 0.000 0.254 111 T C 1.511 175.248 174.700 -1.604 0.000 0.961 111 T CA 0.676 62.243 62.100 -0.887 0.000 0.915 111 T CB 0.072 68.667 68.868 -0.455 0.000 1.186 111 T HN 1.198 nan 8.240 nan 0.000 0.505 112 G N 0.812 109.044 108.800 -0.947 0.000 2.132 112 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.234 112 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.234 112 G C -0.018 174.752 174.900 -0.216 0.000 0.989 112 G CA 0.094 44.892 45.100 -0.504 0.000 0.676 112 G HN 1.306 nan 8.290 nan 0.000 0.522 113 V N 0.196 119.911 119.914 -0.331 0.000 2.709 113 V HA 0.708 4.826 4.120 -0.003 0.000 0.308 113 V C -0.058 175.887 176.094 -0.250 0.000 1.062 113 V CA -1.303 60.827 62.300 -0.284 0.000 0.901 113 V CB 1.670 33.199 31.823 -0.491 0.000 1.003 113 V HN 0.189 nan 8.190 nan 0.000 0.425 114 K N 2.969 123.256 120.400 -0.189 0.000 2.276 114 K HA 0.473 4.791 4.320 -0.003 0.000 0.259 114 K C -0.041 176.459 176.600 -0.167 0.000 1.001 114 K CA 0.076 56.252 56.287 -0.184 0.000 0.927 114 K CB 1.382 33.793 32.500 -0.149 0.000 0.969 114 K HN 0.890 nan 8.250 nan 0.000 0.490 115 T N -0.049 114.408 114.554 -0.161 0.000 2.645 115 T HA 0.459 4.807 4.350 -0.003 0.000 0.300 115 T C -1.511 173.129 174.700 -0.100 0.000 1.210 115 T CA -0.734 61.278 62.100 -0.146 0.000 1.034 115 T CB 0.375 69.093 68.868 -0.251 0.000 1.537 115 T HN 0.415 nan 8.240 nan 0.000 0.492 116 Y N 0.743 120.989 120.300 -0.091 0.000 2.354 116 Y HA 0.694 5.242 4.550 -0.003 0.000 0.322 116 Y C 0.411 176.275 175.900 -0.061 0.000 1.253 116 Y CA -1.425 56.632 58.100 -0.071 0.000 1.272 116 Y CB 0.029 38.450 38.460 -0.065 0.000 1.255 116 Y HN 0.353 nan 8.280 nan 0.000 0.500 117 N N 1.146 119.873 118.700 0.046 0.000 2.412 117 N HA 0.266 5.004 4.740 -0.003 0.000 0.258 117 N C 1.061 176.555 175.510 -0.027 0.000 1.236 117 N CA 1.493 54.531 53.050 -0.020 0.000 0.882 117 N CB 0.818 39.321 38.487 0.025 0.000 1.066 117 N HN 1.116 nan 8.380 nan 0.000 0.465 118 G N -0.129 108.604 108.800 -0.112 0.000 2.213 118 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.226 118 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.226 118 G C 0.179 174.962 174.900 -0.196 0.000 0.992 118 G CA 0.159 45.210 45.100 -0.081 0.000 0.632 118 G HN 0.900 nan 8.290 nan 0.000 0.511 119 A N 0.234 122.757 122.820 -0.496 0.000 2.316 119 A HA 0.807 5.125 4.320 -0.003 0.000 0.284 119 A C -0.038 177.346 177.584 -0.334 0.000 1.115 119 A CA -0.040 51.662 52.037 -0.558 0.000 0.812 119 A CB 0.629 18.927 19.000 -1.169 0.000 1.064 119 A HN 0.872 nan 8.150 nan 0.000 0.489 120 L N 1.802 122.892 121.223 -0.222 0.000 2.372 120 L HA 0.551 4.889 4.340 -0.003 0.000 0.274 120 L C 1.092 177.861 176.870 -0.169 0.000 0.988 120 L CA 0.135 54.855 54.840 -0.201 0.000 0.833 120 L CB 1.738 43.698 42.059 -0.164 0.000 1.236 120 L HN 1.217 nan 8.230 nan 0.000 0.410 121 G N 2.754 111.437 108.800 -0.195 0.000 2.168 121 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.257 121 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.257 121 G C -0.091 174.915 174.900 0.177 0.000 0.997 121 G CA 0.445 45.493 45.100 -0.086 0.000 0.708 121 G HN 0.716 nan 8.290 nan 0.000 0.520 122 V N -2.713 117.232 119.914 0.051 0.000 3.078 122 V HA 0.868 4.986 4.120 -0.003 0.000 0.311 122 V C 0.088 176.216 176.094 0.056 0.000 1.138 122 V CA -0.457 61.918 62.300 0.125 0.000 1.007 122 V CB 2.110 34.001 31.823 0.113 0.000 1.045 122 V HN 0.388 nan 8.190 nan 0.000 0.432 123 D N 2.335 122.824 120.400 0.149 0.000 2.469 123 D HA 0.266 4.904 4.640 -0.003 0.000 0.278 123 D C 1.375 177.719 176.300 0.074 0.000 1.231 123 D CA -0.073 53.953 54.000 0.043 0.000 1.075 123 D CB 0.427 41.269 40.800 0.070 0.000 1.121 123 D HN 0.794 nan 8.370 nan 0.000 0.571 124 I N -3.031 117.494 120.570 -0.074 0.000 2.756 124 I HA -0.091 4.077 4.170 -0.003 0.000 0.262 124 I C 0.899 176.890 176.117 -0.209 0.000 1.225 124 I CA 0.830 62.078 61.300 -0.087 0.000 1.472 124 I CB -0.571 37.290 38.000 -0.233 0.000 1.094 124 I HN 0.213 nan 8.210 nan 0.000 0.454 125 H N 1.951 121.087 119.070 0.109 0.000 2.539 125 H HA 0.207 4.761 4.556 -0.003 0.000 0.269 125 H C 0.222 175.596 175.328 0.076 0.000 0.980 125 H CA 0.360 56.447 56.048 0.065 0.000 1.152 125 H CB -0.035 29.760 29.762 0.055 0.000 1.407 125 H HN 0.544 nan 8.280 nan 0.000 0.564 126 E N 0.068 120.380 120.200 0.188 0.000 3.181 126 E HA -0.188 4.160 4.350 -0.003 0.000 0.293 126 E C 0.339 177.016 176.600 0.128 0.000 0.936 126 E CA 0.360 56.863 56.400 0.172 0.000 0.975 126 E CB -1.072 28.708 29.700 0.132 0.000 1.496 126 E HN 0.381 nan 8.360 nan 0.000 0.429 127 K N 1.796 122.284 120.400 0.147 0.000 2.205 127 K HA 0.169 4.487 4.320 -0.003 0.000 0.279 127 K C -0.316 176.298 176.600 0.024 0.000 1.027 127 K CA -0.519 55.798 56.287 0.051 0.000 0.932 127 K CB 0.803 33.326 32.500 0.039 0.000 1.032 127 K HN -0.152 nan 8.250 nan 0.000 0.466 128 D N 2.466 122.802 120.400 -0.107 0.000 2.362 128 D HA 0.179 4.817 4.640 -0.003 0.000 0.242 128 D C -0.294 175.839 176.300 -0.278 0.000 1.132 128 D CA 0.377 54.295 54.000 -0.136 0.000 0.907 128 D CB 0.556 41.133 40.800 -0.372 0.000 1.195 128 D HN 0.434 nan 8.370 nan 0.000 0.429 129 H N 0.332 119.381 119.070 -0.034 0.000 2.771 129 H HA 0.280 4.834 4.556 -0.003 0.000 0.361 129 H C -2.325 173.024 175.328 0.035 0.000 1.108 129 H CA -1.498 54.526 56.048 -0.040 0.000 1.201 129 H CB 2.394 32.108 29.762 -0.080 0.000 1.681 129 H HN 0.198 nan 8.280 nan 0.000 0.534 130 P HA -0.026 nan 4.420 nan 0.000 0.271 130 P C 0.250 177.628 177.300 0.131 0.000 1.216 130 P CA -0.135 63.046 63.100 0.135 0.000 0.776 130 P CB 0.883 32.631 31.700 0.080 0.000 0.881 131 T N -0.315 114.317 114.554 0.131 0.000 2.874 131 T HA 0.182 4.530 4.350 -0.003 0.000 0.281 131 T C 1.272 176.023 174.700 0.086 0.000 0.994 131 T CA -0.652 61.493 62.100 0.075 0.000 1.015 131 T CB 0.525 69.388 68.868 -0.009 0.000 1.028 131 T HN 0.196 nan 8.240 nan 0.000 0.523 132 I N 1.311 121.922 120.570 0.067 0.000 2.361 132 I HA -0.008 4.160 4.170 -0.003 0.000 0.251 132 I C 2.045 177.933 176.117 -0.381 0.000 1.133 132 I CA 1.127 62.316 61.300 -0.185 0.000 1.413 132 I CB -0.487 37.303 38.000 -0.350 0.000 1.073 132 I HN 0.794 nan 8.210 nan 0.000 0.424 133 L N -0.141 120.895 121.223 -0.312 0.000 2.072 133 L HA -0.170 4.168 4.340 -0.003 0.000 0.205 133 L C 2.345 179.183 176.870 -0.053 0.000 1.079 133 L CA 1.455 56.181 54.840 -0.189 0.000 0.752 133 L CB -0.441 41.619 42.059 0.002 0.000 0.906 133 L HN 0.225 nan 8.230 nan 0.000 0.436 134 E N -0.326 119.867 120.200 -0.012 0.000 2.077 134 E HA -0.273 4.075 4.350 -0.003 0.000 0.193 134 E C 2.178 178.784 176.600 0.009 0.000 0.989 134 E CA 1.814 58.230 56.400 0.027 0.000 0.800 134 E CB -0.176 29.565 29.700 0.068 0.000 0.746 134 E HN 0.543 nan 8.360 nan 0.000 0.452 135 M N 0.250 119.842 119.600 -0.013 0.000 2.132 135 M HA -0.120 4.358 4.480 -0.003 0.000 0.263 135 M C 2.442 178.717 176.300 -0.042 0.000 1.065 135 M CA 1.359 56.645 55.300 -0.024 0.000 1.122 135 M CB -0.124 32.455 32.600 -0.035 0.000 1.365 135 M HN 0.134 nan 8.290 nan 0.000 0.411 136 A N 0.339 123.113 122.820 -0.077 0.000 1.877 136 A HA -0.222 4.096 4.320 -0.003 0.000 0.216 136 A C 2.124 179.718 177.584 0.016 0.000 1.186 136 A CA 2.025 54.041 52.037 -0.036 0.000 0.620 136 A CB -0.671 18.314 19.000 -0.026 0.000 0.822 136 A HN 0.435 nan 8.150 nan 0.000 0.443 137 K N -0.430 119.984 120.400 0.024 0.000 2.063 137 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 137 K C 2.152 178.769 176.600 0.028 0.000 1.048 137 K CA 1.244 57.554 56.287 0.039 0.000 0.928 137 K CB -0.333 32.193 32.500 0.043 0.000 0.713 137 K HN 0.383 nan 8.250 nan 0.000 0.442 138 A N 0.780 123.611 122.820 0.019 0.000 1.972 138 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 138 A C 2.131 179.723 177.584 0.013 0.000 1.169 138 A CA 1.814 53.860 52.037 0.016 0.000 0.635 138 A CB -0.596 18.412 19.000 0.013 0.000 0.810 138 A HN 0.452 nan 8.150 nan 0.000 0.446 139 A N -1.897 120.929 122.820 0.010 0.000 2.238 139 A HA 0.407 4.725 4.320 -0.003 0.000 0.208 139 A C 1.750 179.345 177.584 0.019 0.000 1.177 139 A CA 1.191 53.233 52.037 0.009 0.000 0.804 139 A CB -0.946 18.053 19.000 -0.001 0.000 0.823 139 A HN 1.894 nan 8.150 nan 0.000 0.482 140 G N -1.959 106.857 108.800 0.027 0.000 2.141 140 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.242 140 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.242 140 G C -0.119 174.812 174.900 0.051 0.000 0.982 140 G CA 0.228 45.348 45.100 0.034 0.000 0.662 140 G HN 0.338 nan 8.290 nan 0.000 0.527 141 L N 1.089 122.351 121.223 0.064 0.000 2.399 141 L HA 0.778 5.116 4.340 -0.003 0.000 0.266 141 L C 1.147 178.093 176.870 0.125 0.000 1.114 141 L CA 0.312 55.212 54.840 0.101 0.000 0.804 141 L CB 1.096 43.223 42.059 0.113 0.000 1.146 141 L HN 0.488 nan 8.230 nan 0.000 0.451 142 A N 1.062 123.980 122.820 0.163 0.000 2.386 142 A HA 0.606 4.924 4.320 -0.003 0.000 0.248 142 A C 0.028 177.734 177.584 0.204 0.000 1.082 142 A CA 0.052 52.175 52.037 0.144 0.000 0.789 142 A CB -0.027 19.041 19.000 0.113 0.000 1.025 142 A HN 0.762 nan 8.150 nan 0.000 0.490 143 T N -1.178 113.468 114.554 0.154 0.000 2.912 143 T HA 0.743 5.091 4.350 -0.003 0.000 0.299 143 T C -0.286 174.494 174.700 0.133 0.000 1.052 143 T CA -0.029 62.201 62.100 0.218 0.000 0.996 143 T CB 1.826 70.823 68.868 0.215 0.000 1.070 143 T HN 1.575 nan 8.240 nan 0.000 0.465 144 G N 0.888 109.768 108.800 0.134 0.000 2.667 144 G HA2 0.578 4.536 3.960 -0.003 0.000 0.298 144 G HA3 0.578 4.536 3.960 -0.003 0.000 0.298 144 G C -1.712 173.230 174.900 0.069 0.000 1.377 144 G CA -0.850 44.274 45.100 0.040 0.000 0.964 144 G HN 0.805 nan 8.290 nan 0.000 0.493 145 N N 0.766 119.503 118.700 0.062 0.000 2.549 145 N HA 0.517 5.255 4.740 -0.003 0.000 0.281 145 N C -1.372 174.165 175.510 0.045 0.000 1.084 145 N CA -0.300 52.798 53.050 0.081 0.000 0.862 145 N CB 1.997 40.551 38.487 0.112 0.000 1.333 145 N HN 0.292 nan 8.380 nan 0.000 0.523 146 V N 1.525 121.454 119.914 0.025 0.000 2.680 146 V HA 0.812 4.931 4.120 -0.003 0.000 0.309 146 V C -0.310 175.798 176.094 0.023 0.000 1.052 146 V CA -0.592 61.720 62.300 0.019 0.000 0.908 146 V CB 1.628 33.441 31.823 -0.016 0.000 1.001 146 V HN 0.721 nan 8.190 nan 0.000 0.431 147 S N 1.605 117.326 115.700 0.036 0.000 2.565 147 S HA 0.445 4.913 4.470 -0.003 0.000 0.269 147 S C 0.498 175.120 174.600 0.036 0.000 1.153 147 S CA 0.248 58.467 58.200 0.031 0.000 0.835 147 S CB 2.166 65.392 63.200 0.044 0.000 1.122 147 S HN 0.982 nan 8.310 nan 0.000 0.462 148 T N 0.350 114.916 114.554 0.020 0.000 3.060 148 T HA 0.565 4.914 4.350 -0.003 0.000 0.249 148 T C 0.860 175.584 174.700 0.039 0.000 1.079 148 T CA 0.428 62.540 62.100 0.021 0.000 1.013 148 T CB -0.025 68.835 68.868 -0.013 0.000 0.975 148 T HN 0.860 nan 8.240 nan 0.000 0.518 149 A N 1.513 124.360 122.820 0.046 0.000 2.257 149 A HA 0.549 4.867 4.320 -0.003 0.000 0.290 149 A C 0.067 177.685 177.584 0.056 0.000 1.201 149 A CA -0.833 51.238 52.037 0.057 0.000 0.863 149 A CB 0.334 19.373 19.000 0.064 0.000 1.256 149 A HN 0.507 nan 8.150 nan 0.000 0.506 150 E N -0.339 119.898 120.200 0.062 0.000 2.392 150 E HA 0.091 4.440 4.350 -0.003 0.000 0.264 150 E C 0.192 176.787 176.600 -0.009 0.000 1.024 150 E CA -0.598 55.831 56.400 0.047 0.000 0.903 150 E CB 0.371 30.120 29.700 0.083 0.000 0.963 150 E HN 0.404 nan 8.360 nan 0.000 0.432 151 L N 2.596 123.815 121.223 -0.007 0.000 2.353 151 L HA -0.165 4.173 4.340 -0.003 0.000 0.220 151 L C 1.668 178.461 176.870 -0.128 0.000 1.133 151 L CA 1.652 56.478 54.840 -0.023 0.000 0.798 151 L CB -0.814 41.269 42.059 0.040 0.000 0.922 151 L HN 0.538 nan 8.230 nan 0.000 0.445 152 Q N -1.252 118.373 119.800 -0.292 0.000 2.425 152 Q HA 0.001 4.339 4.340 -0.003 0.000 0.204 152 Q C 0.507 176.148 176.000 -0.598 0.000 0.933 152 Q CA -0.046 55.386 55.803 -0.618 0.000 0.939 152 Q CB -0.051 27.923 28.738 -1.273 0.000 1.044 152 Q HN 0.317 nan 8.270 nan 0.000 0.513 153 D N -0.590 119.642 120.400 -0.279 0.000 2.368 153 D HA 0.153 4.792 4.640 -0.003 0.000 0.240 153 D C 1.002 177.281 176.300 -0.036 0.000 1.169 153 D CA 0.575 54.543 54.000 -0.053 0.000 0.906 153 D CB 0.814 41.646 40.800 0.054 0.000 1.187 153 D HN 0.112 nan 8.370 nan 0.000 0.435 154 A N 1.956 124.792 122.820 0.027 0.000 1.915 154 A HA -0.271 4.047 4.320 -0.003 0.000 0.220 154 A C 2.111 179.682 177.584 -0.023 0.000 1.198 154 A CA 2.694 54.728 52.037 -0.005 0.000 0.647 154 A CB -1.194 17.818 19.000 0.019 0.000 0.825 154 A HN 0.721 nan 8.150 nan 0.000 0.456 155 T N 0.256 114.835 114.554 0.042 0.000 2.643 155 T HA -0.078 4.270 4.350 -0.003 0.000 0.264 155 T C -0.145 174.611 174.700 0.093 0.000 1.045 155 T CA 1.690 63.850 62.100 0.099 0.000 1.155 155 T CB -1.193 67.788 68.868 0.190 0.000 0.863 155 T HN 0.556 nan 8.240 nan 0.000 0.420 156 P HA 0.198 nan 4.420 nan 0.000 0.224 156 P C 1.358 178.660 177.300 0.003 0.000 1.157 156 P CA 0.896 64.032 63.100 0.061 0.000 0.799 156 P CB -0.129 31.597 31.700 0.044 0.000 0.809 157 A N 1.110 123.900 122.820 -0.051 0.000 1.930 157 A HA -0.006 4.312 4.320 -0.003 0.000 0.217 157 A C 2.444 179.950 177.584 -0.130 0.000 1.175 157 A CA 1.806 53.782 52.037 -0.102 0.000 0.627 157 A CB -1.516 17.401 19.000 -0.139 0.000 0.815 157 A HN 0.207 nan 8.150 nan 0.000 0.443 158 A N -1.020 121.714 122.820 -0.143 0.000 2.131 158 A HA 0.015 4.333 4.320 -0.003 0.000 0.220 158 A C 1.845 179.305 177.584 -0.206 0.000 1.158 158 A CA 1.481 53.387 52.037 -0.220 0.000 0.665 158 A CB -0.373 18.450 19.000 -0.296 0.000 0.795 158 A HN 0.387 nan 8.150 nan 0.000 0.460 159 L N -0.985 120.179 121.223 -0.098 0.000 2.341 159 L HA -0.006 4.332 4.340 -0.003 0.000 0.214 159 L C 1.995 178.827 176.870 -0.064 0.000 1.115 159 L CA 1.719 56.538 54.840 -0.033 0.000 0.820 159 L CB 0.324 42.441 42.059 0.097 0.000 0.944 159 L HN 0.451 nan 8.230 nan 0.000 0.452 160 V N -5.541 114.313 119.914 -0.100 0.000 3.398 160 V HA 0.715 4.833 4.120 -0.003 0.000 0.298 160 V C 0.448 176.465 176.094 -0.129 0.000 1.496 160 V CA 0.142 62.398 62.300 -0.074 0.000 1.044 160 V CB -0.055 31.761 31.823 -0.012 0.000 0.880 160 V HN 0.068 nan 8.190 nan 0.000 0.443 161 A N 0.066 122.728 122.820 -0.263 0.000 2.469 161 A HA 0.885 5.203 4.320 -0.003 0.000 0.299 161 A C -1.102 176.204 177.584 -0.463 0.000 1.098 161 A CA -0.536 51.363 52.037 -0.229 0.000 0.737 161 A CB 1.282 20.202 19.000 -0.133 0.000 1.312 161 A HN 0.524 nan 8.150 nan 0.000 0.414 162 H N 0.823 119.871 119.070 -0.037 0.000 3.078 162 H HA 0.512 5.066 4.556 -0.003 0.000 0.319 162 H C -1.092 174.223 175.328 -0.023 0.000 0.995 162 H CA -0.365 55.662 56.048 -0.035 0.000 1.417 162 H CB 1.270 31.018 29.762 -0.024 0.000 1.598 162 H HN 0.773 nan 8.280 nan 0.000 0.515 163 V N -0.151 119.793 119.914 0.051 0.000 3.049 163 V HA 0.356 4.474 4.120 -0.003 0.000 0.309 163 V C 1.127 177.245 176.094 0.041 0.000 1.148 163 V CA -0.796 61.531 62.300 0.045 0.000 0.990 163 V CB 1.853 33.690 31.823 0.023 0.000 1.039 163 V HN 0.708 nan 8.190 nan 0.000 0.430 164 T N -1.534 113.066 114.554 0.076 0.000 3.118 164 T HA 0.171 4.519 4.350 -0.003 0.000 0.260 164 T C 0.735 175.515 174.700 0.132 0.000 1.139 164 T CA 0.940 63.123 62.100 0.139 0.000 1.085 164 T CB -0.167 68.797 68.868 0.160 0.000 0.934 164 T HN 1.339 nan 8.240 nan 0.000 0.518 165 S N 0.635 116.376 115.700 0.069 0.000 2.614 165 S HA 0.358 4.826 4.470 -0.003 0.000 0.275 165 S C 0.968 175.593 174.600 0.041 0.000 1.161 165 S CA -1.042 57.194 58.200 0.060 0.000 0.969 165 S CB 1.393 64.634 63.200 0.068 0.000 1.059 165 S HN 0.455 nan 8.310 nan 0.000 0.482 166 R N 3.564 124.081 120.500 0.029 0.000 2.211 166 R HA -0.070 4.268 4.340 -0.003 0.000 0.240 166 R C 1.067 177.467 176.300 0.166 0.000 1.144 166 R CA 1.392 57.531 56.100 0.065 0.000 0.992 166 R CB -0.515 29.814 30.300 0.049 0.000 0.869 166 R HN 0.535 nan 8.270 nan 0.000 0.462 167 K N 0.517 120.975 120.400 0.096 0.000 2.442 167 K HA 0.022 4.341 4.320 -0.003 0.000 0.198 167 K C 0.404 177.067 176.600 0.105 0.000 1.042 167 K CA 0.603 56.918 56.287 0.046 0.000 0.958 167 K CB 0.082 32.565 32.500 -0.029 0.000 0.766 167 K HN 0.167 nan 8.250 nan 0.000 0.474 168 c N 2.483 121.164 118.600 0.136 0.000 3.424 168 c HA 0.103 4.672 4.570 -0.003 0.000 0.577 168 c C 1.353 175.549 174.090 0.177 0.000 1.086 168 c CA -0.845 55.553 56.329 0.115 0.000 1.153 168 c CB -2.349 40.197 42.510 0.061 0.000 1.411 168 c HN 0.345 nan 8.230 nan 0.000 0.636 169 Y N 1.812 122.084 120.300 -0.046 0.000 2.070 169 Y HA 0.038 4.586 4.550 -0.003 0.000 0.280 169 Y C 1.914 177.755 175.900 -0.097 0.000 1.148 169 Y CA 1.877 59.938 58.100 -0.064 0.000 1.125 169 Y CB -0.729 37.701 38.460 -0.050 0.000 0.975 169 Y HN 0.523 nan 8.280 nan 0.000 0.492 170 G N -3.184 105.671 108.800 0.092 0.000 3.105 170 G HA2 0.375 4.333 3.960 -0.003 0.000 0.277 170 G HA3 0.375 4.333 3.960 -0.003 0.000 0.277 170 G C -2.140 172.755 174.900 -0.008 0.000 1.375 170 G CA -1.018 44.072 45.100 -0.018 0.000 0.962 170 G HN -0.176 nan 8.290 nan 0.000 0.541 171 P HA -0.205 nan 4.420 nan 0.000 0.215 171 P C 2.424 179.724 177.300 0.000 0.000 1.163 171 P CA 2.995 66.090 63.100 -0.009 0.000 0.894 171 P CB 0.078 31.772 31.700 -0.010 0.000 0.791 172 S N -0.537 115.163 115.700 0.000 0.000 2.353 172 S HA -0.186 4.282 4.470 -0.003 0.000 0.222 172 S C 2.159 176.758 174.600 -0.001 0.000 1.035 172 S CA 1.490 59.690 58.200 -0.000 0.000 1.025 172 S CB -1.649 61.550 63.200 -0.002 0.000 0.902 172 S HN 0.146 nan 8.310 nan 0.000 0.440 173 A N 1.647 124.468 122.820 0.002 0.000 1.930 173 A HA 0.009 4.327 4.320 -0.003 0.000 0.217 173 A C 2.415 180.004 177.584 0.008 0.000 1.175 173 A CA 1.964 54.000 52.037 -0.003 0.000 0.627 173 A CB -1.608 17.389 19.000 -0.006 0.000 0.815 173 A HN 0.598 nan 8.150 nan 0.000 0.443 174 T N 0.359 114.924 114.554 0.017 0.000 2.708 174 T HA -0.128 4.220 4.350 -0.003 0.000 0.266 174 T C 2.242 176.949 174.700 0.012 0.000 1.037 174 T CA 1.763 63.874 62.100 0.018 0.000 1.146 174 T CB -0.408 68.469 68.868 0.015 0.000 0.865 174 T HN 0.514 nan 8.240 nan 0.000 0.435 175 S N 0.985 116.689 115.700 0.008 0.000 2.387 175 S HA -0.164 4.304 4.470 -0.003 0.000 0.230 175 S C 2.048 176.650 174.600 0.004 0.000 1.035 175 S CA 1.285 59.489 58.200 0.006 0.000 1.014 175 S CB -0.286 62.916 63.200 0.004 0.000 0.836 175 S HN 0.594 nan 8.310 nan 0.000 0.466 176 E N 0.697 120.899 120.200 0.002 0.000 2.076 176 E HA -0.056 4.292 4.350 -0.003 0.000 0.190 176 E C 1.662 178.263 176.600 0.001 0.000 0.979 176 E CA 0.824 57.223 56.400 -0.001 0.000 0.807 176 E CB 0.100 29.797 29.700 -0.006 0.000 0.761 176 E HN 0.396 nan 8.360 nan 0.000 0.454 177 K N -1.173 119.230 120.400 0.005 0.000 2.335 177 K HA 0.176 4.494 4.320 -0.003 0.000 0.195 177 K C 0.253 176.865 176.600 0.019 0.000 1.058 177 K CA 0.200 56.493 56.287 0.010 0.000 0.988 177 K CB 0.974 33.479 32.500 0.008 0.000 0.880 177 K HN 0.017 nan 8.250 nan 0.000 0.513 178 c N 2.107 120.720 118.600 0.022 0.000 3.273 178 c HA 0.298 4.867 4.570 -0.003 0.000 0.227 178 c C -1.943 172.160 174.090 0.022 0.000 1.409 178 c CA -1.469 54.877 56.329 0.028 0.000 1.516 178 c CB 0.217 42.748 42.510 0.035 0.000 1.853 178 c HN 0.217 nan 8.230 nan 0.000 0.472 179 P HA -0.133 nan 4.420 nan 0.000 0.215 179 P C 1.766 179.074 177.300 0.013 0.000 1.157 179 P CA 1.865 64.972 63.100 0.012 0.000 0.874 179 P CB 0.130 31.835 31.700 0.008 0.000 0.790 180 G N -1.413 107.397 108.800 0.017 0.000 2.535 180 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.218 180 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.218 180 G C 1.101 176.013 174.900 0.019 0.000 1.122 180 G CA 0.755 45.865 45.100 0.017 0.000 0.769 180 G HN 0.353 nan 8.290 nan 0.000 0.549 181 N N -0.201 118.513 118.700 0.023 0.000 2.250 181 N HA 0.322 5.060 4.740 -0.003 0.000 0.190 181 N C 0.904 176.426 175.510 0.020 0.000 1.116 181 N CA 0.098 53.163 53.050 0.025 0.000 0.881 181 N CB 0.518 39.025 38.487 0.033 0.000 1.006 181 N HN 0.239 nan 8.380 nan 0.000 0.491 182 A N 0.979 123.809 122.820 0.017 0.000 2.545 182 A HA -0.006 4.312 4.320 -0.003 0.000 0.253 182 A C 1.315 178.907 177.584 0.014 0.000 1.074 182 A CA -0.147 51.898 52.037 0.014 0.000 0.760 182 A CB -0.013 18.993 19.000 0.011 0.000 1.005 182 A HN 0.286 nan 8.150 nan 0.000 0.506 183 L N 2.350 123.583 121.223 0.017 0.000 2.013 183 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 183 L C 2.723 179.602 176.870 0.016 0.000 1.073 183 L CA 2.765 57.618 54.840 0.022 0.000 0.753 183 L CB -0.491 41.587 42.059 0.031 0.000 0.890 183 L HN 0.905 nan 8.230 nan 0.000 0.432 184 E N -0.145 120.063 120.200 0.013 0.000 2.333 184 E HA -0.246 4.102 4.350 -0.003 0.000 0.198 184 E C 1.151 177.754 176.600 0.005 0.000 1.007 184 E CA 1.235 57.640 56.400 0.008 0.000 0.845 184 E CB -0.341 29.363 29.700 0.007 0.000 0.766 184 E HN 0.559 nan 8.360 nan 0.000 0.507 185 K N 0.025 120.429 120.400 0.006 0.000 2.493 185 K HA 0.235 4.553 4.320 -0.003 0.000 0.207 185 K C 0.637 177.240 176.600 0.004 0.000 1.033 185 K CA 0.316 56.605 56.287 0.004 0.000 1.161 185 K CB 0.622 33.125 32.500 0.005 0.000 0.873 185 K HN 0.287 nan 8.250 nan 0.000 0.491 186 G N 0.943 109.746 108.800 0.005 0.000 2.179 186 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 186 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 186 G C 0.488 175.392 174.900 0.006 0.000 0.977 186 G CA -0.059 45.044 45.100 0.004 0.000 0.641 186 G HN 0.522 nan 8.290 nan 0.000 0.533 187 G N -0.702 108.104 108.800 0.010 0.000 2.616 187 G HA2 0.505 4.463 3.960 -0.003 0.000 0.268 187 G HA3 0.505 4.463 3.960 -0.003 0.000 0.268 187 G C 0.882 175.793 174.900 0.018 0.000 1.213 187 G CA 0.249 45.357 45.100 0.013 0.000 0.926 187 G HN 0.333 nan 8.290 nan 0.000 0.523 188 K N -0.331 120.081 120.400 0.021 0.000 2.283 188 K HA 0.224 4.542 4.320 -0.003 0.000 0.202 188 K C 1.196 177.817 176.600 0.035 0.000 1.048 188 K CA 0.891 57.196 56.287 0.030 0.000 0.948 188 K CB -0.095 32.425 32.500 0.033 0.000 0.742 188 K HN 0.929 nan 8.250 nan 0.000 0.458 189 G N 0.539 109.355 108.800 0.027 0.000 2.423 189 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.684 189 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.684 189 G C -0.498 174.405 174.900 0.005 0.000 1.309 189 G CA -0.509 44.602 45.100 0.017 0.000 0.950 189 G HN 0.162 nan 8.290 nan 0.000 0.587 190 S N -0.806 114.885 115.700 -0.014 0.000 2.608 190 S HA 0.510 4.978 4.470 -0.003 0.000 0.261 190 S C 1.877 176.443 174.600 -0.057 0.000 1.314 190 S CA 0.100 58.283 58.200 -0.027 0.000 0.992 190 S CB 0.769 63.945 63.200 -0.041 0.000 0.935 190 S HN 0.901 nan 8.310 nan 0.000 0.564 191 I N 0.950 121.478 120.570 -0.071 0.000 2.118 191 I HA -0.231 3.937 4.170 -0.003 0.000 0.241 191 I C 2.712 178.724 176.117 -0.176 0.000 1.070 191 I CA 1.852 63.080 61.300 -0.120 0.000 1.327 191 I CB -1.159 36.744 38.000 -0.161 0.000 1.034 191 I HN 0.743 nan 8.210 nan 0.000 0.405 192 T N -0.015 114.390 114.554 -0.249 0.000 2.746 192 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 192 T C 1.733 176.240 174.700 -0.322 0.000 1.039 192 T CA 1.409 63.269 62.100 -0.400 0.000 1.142 192 T CB -0.285 68.209 68.868 -0.624 0.000 0.866 192 T HN 0.429 nan 8.240 nan 0.000 0.444 193 E N 1.002 121.076 120.200 -0.210 0.000 2.072 193 E HA -0.115 4.233 4.350 -0.003 0.000 0.191 193 E C 2.506 179.060 176.600 -0.078 0.000 0.985 193 E CA 0.860 57.180 56.400 -0.134 0.000 0.801 193 E CB -0.094 29.567 29.700 -0.064 0.000 0.750 193 E HN 0.568 nan 8.360 nan 0.000 0.452 194 Q N 0.431 120.197 119.800 -0.056 0.000 2.230 194 Q HA -0.084 4.254 4.340 -0.003 0.000 0.202 194 Q C 2.349 178.339 176.000 -0.017 0.000 0.963 194 Q CA 0.537 56.335 55.803 -0.009 0.000 0.866 194 Q CB -0.022 28.726 28.738 0.017 0.000 0.931 194 Q HN 0.300 nan 8.270 nan 0.000 0.452 195 L N 0.341 121.525 121.223 -0.065 0.000 2.017 195 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 195 L C 1.913 178.773 176.870 -0.018 0.000 1.073 195 L CA 0.974 55.787 54.840 -0.045 0.000 0.745 195 L CB -0.146 41.864 42.059 -0.082 0.000 0.894 195 L HN 0.198 nan 8.230 nan 0.000 0.432 196 L N 0.528 121.700 121.223 -0.086 0.000 2.079 196 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 196 L C 2.364 179.275 176.870 0.069 0.000 1.081 196 L CA 1.524 56.311 54.840 -0.088 0.000 0.752 196 L CB -1.653 40.287 42.059 -0.198 0.000 0.896 196 L HN 0.422 nan 8.230 nan 0.000 0.433 197 N N -0.325 118.400 118.700 0.042 0.000 2.216 197 N HA -0.059 4.679 4.740 -0.003 0.000 0.183 197 N C 1.849 177.417 175.510 0.096 0.000 1.017 197 N CA 1.281 54.378 53.050 0.079 0.000 0.861 197 N CB -0.202 38.329 38.487 0.073 0.000 0.986 197 N HN 0.303 nan 8.380 nan 0.000 0.428 198 A N 0.959 123.833 122.820 0.090 0.000 2.019 198 A HA -0.112 4.206 4.320 -0.003 0.000 0.219 198 A C 1.085 178.732 177.584 0.105 0.000 1.164 198 A CA 0.736 52.827 52.037 0.090 0.000 0.644 198 A CB -0.558 18.487 19.000 0.074 0.000 0.805 198 A HN 0.405 nan 8.150 nan 0.000 0.449 199 R N -1.536 119.064 120.500 0.165 0.000 3.092 199 R HA -0.177 4.161 4.340 -0.003 0.000 0.245 199 R C 0.140 176.492 176.300 0.087 0.000 0.881 199 R CA 0.149 56.337 56.100 0.146 0.000 0.614 199 R CB -1.971 28.342 30.300 0.022 0.000 1.128 199 R HN 0.822 nan 8.270 nan 0.000 0.483 200 A N 1.076 123.971 122.820 0.126 0.000 2.406 200 A HA 0.106 4.424 4.320 -0.003 0.000 0.243 200 A C 0.992 178.619 177.584 0.070 0.000 1.082 200 A CA 0.162 52.259 52.037 0.100 0.000 0.786 200 A CB 0.290 19.360 19.000 0.117 0.000 1.029 200 A HN 0.618 nan 8.150 nan 0.000 0.495 201 D N -0.472 119.954 120.400 0.042 0.000 2.149 201 D HA -0.003 4.635 4.640 -0.003 0.000 0.201 201 D C -0.039 176.265 176.300 0.008 0.000 0.972 201 D CA 1.467 55.468 54.000 0.002 0.000 0.835 201 D CB 0.053 40.848 40.800 -0.009 0.000 0.966 201 D HN 0.207 nan 8.370 nan 0.000 0.476 202 V N 1.170 121.094 119.914 0.017 0.000 2.483 202 V HA 0.279 4.397 4.120 -0.003 0.000 0.297 202 V C -0.350 175.765 176.094 0.035 0.000 1.027 202 V CA -0.483 61.822 62.300 0.009 0.000 0.855 202 V CB 2.022 33.819 31.823 -0.044 0.000 0.995 202 V HN -0.109 nan 8.190 nan 0.000 0.424 203 T N 6.781 121.362 114.554 0.046 0.000 2.840 203 T HA 0.737 5.085 4.350 -0.003 0.000 0.287 203 T C -0.688 174.019 174.700 0.011 0.000 0.991 203 T CA -0.328 61.795 62.100 0.039 0.000 0.964 203 T CB 0.956 69.856 68.868 0.054 0.000 0.954 203 T HN 0.393 nan 8.240 nan 0.000 0.438 204 L N 2.505 123.753 121.223 0.042 0.000 2.436 204 L HA 0.915 5.253 4.340 -0.003 0.000 0.268 204 L C 0.481 177.431 176.870 0.132 0.000 0.974 204 L CA -0.663 54.246 54.840 0.115 0.000 0.826 204 L CB 2.182 44.382 42.059 0.236 0.000 1.291 204 L HN 0.901 nan 8.230 nan 0.000 0.406 205 G N 1.078 109.966 108.800 0.146 0.000 2.356 205 G HA2 0.490 4.448 3.960 -0.003 0.000 0.281 205 G HA3 0.490 4.448 3.960 -0.003 0.000 0.281 205 G C -1.033 173.930 174.900 0.105 0.000 1.246 205 G CA 0.040 45.227 45.100 0.145 0.000 0.889 205 G HN 0.809 nan 8.290 nan 0.000 0.486 206 G N -2.235 106.608 108.800 0.072 0.000 2.828 206 G HA2 0.645 4.603 3.960 -0.003 0.000 0.244 206 G HA3 0.645 4.603 3.960 -0.003 0.000 0.244 206 G C 0.979 175.892 174.900 0.022 0.000 1.365 206 G CA 0.471 45.598 45.100 0.046 0.000 1.041 206 G HN 2.365 nan 8.290 nan 0.000 0.560 207 G N -2.062 106.767 108.800 0.049 0.000 2.140 207 G HA2 0.154 4.112 3.960 -0.003 0.000 0.211 207 G HA3 0.154 4.112 3.960 -0.003 0.000 0.211 207 G C 1.095 176.082 174.900 0.146 0.000 1.013 207 G CA 0.992 46.151 45.100 0.098 0.000 0.705 207 G HN 1.582 nan 8.290 nan 0.000 0.508 208 A N -0.038 122.808 122.820 0.042 0.000 1.972 208 A HA 0.086 4.404 4.320 -0.003 0.000 0.219 208 A C 2.168 179.834 177.584 0.137 0.000 1.169 208 A CA 2.395 54.436 52.037 0.007 0.000 0.635 208 A CB -0.335 18.612 19.000 -0.088 0.000 0.810 208 A HN 0.715 nan 8.150 nan 0.000 0.446 209 K N -0.582 119.886 120.400 0.112 0.000 2.032 209 K HA -0.228 4.090 4.320 -0.003 0.000 0.218 209 K C 1.910 178.585 176.600 0.125 0.000 1.054 209 K CA 2.278 58.627 56.287 0.104 0.000 0.941 209 K CB -0.564 31.990 32.500 0.091 0.000 0.720 209 K HN 0.420 nan 8.250 nan 0.000 0.449 210 T N 0.552 115.195 114.554 0.148 0.000 2.849 210 T HA -0.126 4.222 4.350 -0.003 0.000 0.270 210 T C 1.321 176.034 174.700 0.022 0.000 1.066 210 T CA 1.289 63.435 62.100 0.077 0.000 1.130 210 T CB -0.290 68.603 68.868 0.041 0.000 0.864 210 T HN 0.194 nan 8.240 nan 0.000 0.481 211 F N 1.217 121.141 119.950 -0.043 0.000 2.722 211 F HA 0.198 4.723 4.527 -0.003 0.000 0.298 211 F C 2.236 178.006 175.800 -0.050 0.000 1.175 211 F CA 0.025 57.983 58.000 -0.069 0.000 1.462 211 F CB -0.392 38.545 39.000 -0.105 0.000 1.111 211 F HN 0.147 nan 8.300 nan 0.000 0.592 212 A N -0.892 122.001 122.820 0.121 0.000 2.169 212 A HA 0.011 4.329 4.320 -0.003 0.000 0.212 212 A C 1.099 178.705 177.584 0.036 0.000 1.153 212 A CA 0.053 52.131 52.037 0.067 0.000 0.756 212 A CB -0.404 18.627 19.000 0.053 0.000 0.813 212 A HN 0.263 nan 8.150 nan 0.000 0.471 213 E N 0.695 120.905 120.200 0.016 0.000 2.409 213 E HA 0.290 4.639 4.350 -0.003 0.000 0.257 213 E C -0.082 176.518 176.600 0.001 0.000 1.150 213 E CA 0.476 56.876 56.400 0.001 0.000 0.942 213 E CB 0.470 30.159 29.700 -0.018 0.000 0.979 213 E HN 0.429 nan 8.360 nan 0.000 0.447 214 T N -1.799 112.759 114.554 0.008 0.000 2.855 214 T HA 0.597 4.945 4.350 -0.003 0.000 0.281 214 T C -0.174 174.540 174.700 0.023 0.000 1.007 214 T CA -1.123 60.989 62.100 0.021 0.000 1.009 214 T CB 1.636 70.522 68.868 0.029 0.000 0.983 214 T HN 0.490 nan 8.240 nan 0.000 0.455 215 A N 2.393 125.239 122.820 0.043 0.000 2.511 215 A HA 0.439 4.757 4.320 -0.003 0.000 0.242 215 A C 1.583 179.195 177.584 0.046 0.000 1.069 215 A CA 0.025 52.094 52.037 0.053 0.000 0.763 215 A CB -0.210 18.856 19.000 0.110 0.000 1.001 215 A HN 1.176 nan 8.150 nan 0.000 0.498 216 T N -0.645 113.929 114.554 0.033 0.000 3.088 216 T HA 0.485 4.833 4.350 -0.003 0.000 0.259 216 T C 0.582 175.296 174.700 0.023 0.000 1.122 216 T CA 0.925 63.039 62.100 0.023 0.000 1.095 216 T CB -0.316 68.561 68.868 0.015 0.000 0.930 216 T HN 1.801 nan 8.240 nan 0.000 0.508 217 A N -0.727 122.113 122.820 0.034 0.000 2.506 217 A HA 0.781 5.099 4.320 -0.003 0.000 0.305 217 A C 0.380 177.984 177.584 0.033 0.000 1.166 217 A CA -0.239 51.812 52.037 0.022 0.000 0.638 217 A CB 0.463 19.472 19.000 0.015 0.000 1.336 217 A HN 1.518 nan 8.150 nan 0.000 0.493 218 G N -0.747 108.052 108.800 -0.002 0.000 2.796 218 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.226 218 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.226 218 G C 0.383 175.200 174.900 -0.138 0.000 1.381 218 G CA 0.610 45.689 45.100 -0.035 0.000 0.867 218 G HN 1.052 nan 8.290 nan 0.000 0.552 219 E N -0.768 119.212 120.200 -0.366 0.000 2.147 219 E HA -0.160 4.188 4.350 -0.003 0.000 0.199 219 E C 1.317 177.512 176.600 -0.675 0.000 1.005 219 E CA 2.165 58.112 56.400 -0.754 0.000 0.810 219 E CB -0.027 28.662 29.700 -1.684 0.000 0.736 219 E HN 0.556 nan 8.360 nan 0.000 0.460 220 W N 1.653 122.958 121.300 0.008 0.000 3.194 220 W HA 0.177 4.836 4.660 -0.001 0.000 0.408 220 W C 0.448 176.969 176.519 0.003 0.000 1.072 220 W CA -0.566 56.784 57.345 0.009 0.000 1.953 220 W CB -0.509 28.959 29.460 0.013 0.000 1.091 220 W HN 0.114 nan 8.180 nan 0.000 0.699 221 Q N 0.464 120.327 119.800 0.104 0.000 2.304 221 Q HA 0.201 4.539 4.340 -0.003 0.000 0.301 221 Q C 1.497 177.540 176.000 0.071 0.000 1.063 221 Q CA 2.250 58.096 55.803 0.071 0.000 0.947 221 Q CB 0.518 29.267 28.738 0.019 0.000 1.201 221 Q HN 0.444 nan 8.270 nan 0.000 0.389 222 G N 2.680 111.518 108.800 0.063 0.000 2.267 222 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.257 222 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.257 222 G C -0.153 174.788 174.900 0.069 0.000 0.998 222 G CA 0.522 45.654 45.100 0.054 0.000 0.620 222 G HN 0.561 nan 8.290 nan 0.000 0.529 223 K N 1.931 122.394 120.400 0.105 0.000 2.144 223 K HA 0.613 4.931 4.320 -0.003 0.000 0.270 223 K C 1.072 177.719 176.600 0.078 0.000 1.005 223 K CA 0.353 56.705 56.287 0.108 0.000 0.932 223 K CB 0.892 33.499 32.500 0.177 0.000 1.021 223 K HN 0.418 nan 8.250 nan 0.000 0.462 224 T N -0.180 114.406 114.554 0.055 0.000 2.828 224 T HA 0.107 4.455 4.350 -0.003 0.000 0.290 224 T C 1.216 175.931 174.700 0.026 0.000 1.019 224 T CA -0.683 61.440 62.100 0.038 0.000 1.031 224 T CB 0.407 69.299 68.868 0.041 0.000 1.001 224 T HN 0.173 nan 8.240 nan 0.000 0.531 225 L N 0.348 121.573 121.223 0.004 0.000 2.127 225 L HA 0.042 4.380 4.340 -0.003 0.000 0.211 225 L C 2.814 179.738 176.870 0.089 0.000 1.089 225 L CA 1.491 56.309 54.840 -0.037 0.000 0.757 225 L CB -1.598 40.335 42.059 -0.209 0.000 0.899 225 L HN 0.807 nan 8.230 nan 0.000 0.434 226 R N -0.012 120.577 120.500 0.148 0.000 2.070 226 R HA -0.162 4.176 4.340 -0.003 0.000 0.233 226 R C 2.179 178.482 176.300 0.005 0.000 1.137 226 R CA 1.524 57.676 56.100 0.086 0.000 0.945 226 R CB -0.048 30.273 30.300 0.035 0.000 0.845 226 R HN 0.440 nan 8.270 nan 0.000 0.430 227 E N 0.173 120.380 120.200 0.010 0.000 2.038 227 E HA -0.324 4.024 4.350 -0.003 0.000 0.195 227 E C 2.069 178.643 176.600 -0.043 0.000 1.000 227 E CA 1.606 58.009 56.400 0.005 0.000 0.803 227 E CB -0.219 29.505 29.700 0.040 0.000 0.750 227 E HN 0.485 nan 8.360 nan 0.000 0.448 228 Q N 0.707 120.443 119.800 -0.107 0.000 2.112 228 Q HA -0.241 4.097 4.340 -0.003 0.000 0.206 228 Q C 2.135 177.926 176.000 -0.347 0.000 0.987 228 Q CA 1.680 57.256 55.803 -0.379 0.000 0.858 228 Q CB -0.148 28.315 28.738 -0.458 0.000 0.905 228 Q HN 0.262 nan 8.270 nan 0.000 0.420 229 A N 0.644 123.352 122.820 -0.186 0.000 1.858 229 A HA -0.254 4.064 4.320 -0.003 0.000 0.216 229 A C 1.970 179.569 177.584 0.025 0.000 1.190 229 A CA 1.685 53.644 52.037 -0.131 0.000 0.617 229 A CB -0.648 18.224 19.000 -0.212 0.000 0.827 229 A HN 0.590 nan 8.150 nan 0.000 0.443 230 Q N -0.421 119.372 119.800 -0.012 0.000 2.061 230 Q HA -0.153 4.185 4.340 -0.003 0.000 0.204 230 Q C 2.410 178.425 176.000 0.026 0.000 0.984 230 Q CA 1.544 57.358 55.803 0.018 0.000 0.846 230 Q CB -0.484 28.255 28.738 0.002 0.000 0.902 230 Q HN 0.666 nan 8.270 nan 0.000 0.421 231 A N 1.563 124.384 122.820 0.000 0.000 1.908 231 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 231 A C 1.954 179.564 177.584 0.043 0.000 1.181 231 A CA 1.391 53.454 52.037 0.042 0.000 0.627 231 A CB -0.407 18.640 19.000 0.078 0.000 0.818 231 A HN 0.223 nan 8.150 nan 0.000 0.445 232 R N -1.492 118.981 120.500 -0.044 0.000 2.323 232 R HA 0.171 4.509 4.340 -0.003 0.000 0.198 232 R C 1.197 177.501 176.300 0.007 0.000 0.988 232 R CA 0.552 56.643 56.100 -0.014 0.000 1.041 232 R CB -0.108 30.129 30.300 -0.106 0.000 0.926 232 R HN 0.738 nan 8.270 nan 0.000 0.476 233 G N -0.399 108.416 108.800 0.027 0.000 2.163 233 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.213 233 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.213 233 G C -0.242 174.618 174.900 -0.067 0.000 0.991 233 G CA -0.597 44.484 45.100 -0.031 0.000 0.653 233 G HN 0.227 nan 8.290 nan 0.000 0.518 234 Y N 1.357 121.620 120.300 -0.062 0.000 2.397 234 Y HA 0.433 4.981 4.550 -0.003 0.000 0.335 234 Y C 1.335 177.195 175.900 -0.067 0.000 1.213 234 Y CA 0.340 58.401 58.100 -0.066 0.000 1.391 234 Y CB 0.592 39.003 38.460 -0.081 0.000 1.293 234 Y HN 0.252 nan 8.280 nan 0.000 0.557 235 Q N 3.128 122.978 119.800 0.084 0.000 2.331 235 Q HA 0.387 4.725 4.340 -0.003 0.000 0.257 235 Q C -1.456 174.547 176.000 0.004 0.000 0.957 235 Q CA -0.745 55.072 55.803 0.022 0.000 0.923 235 Q CB 1.187 29.924 28.738 -0.002 0.000 1.212 235 Q HN 0.403 nan 8.270 nan 0.000 0.443 236 L N 3.349 124.548 121.223 -0.039 0.000 2.282 236 L HA 0.456 4.794 4.340 -0.003 0.000 0.288 236 L C -0.403 176.397 176.870 -0.118 0.000 1.033 236 L CA -0.536 54.234 54.840 -0.116 0.000 0.807 236 L CB 1.751 43.721 42.059 -0.148 0.000 1.209 236 L HN 0.458 nan 8.230 nan 0.000 0.423 237 V N 0.050 119.862 119.914 -0.169 0.000 2.823 237 V HA 0.861 4.979 4.120 -0.003 0.000 0.312 237 V C 0.102 176.050 176.094 -0.243 0.000 1.072 237 V CA -0.090 62.139 62.300 -0.119 0.000 0.937 237 V CB 1.933 33.747 31.823 -0.014 0.000 1.013 237 V HN 0.744 nan 8.190 nan 0.000 0.430 238 S N -0.017 115.624 115.700 -0.097 0.000 2.893 238 S HA 0.403 4.871 4.470 -0.003 0.000 0.258 238 S C -0.216 174.512 174.600 0.214 0.000 1.034 238 S CA 0.205 58.342 58.200 -0.105 0.000 1.167 238 S CB -0.458 62.673 63.200 -0.115 0.000 1.137 238 S HN 1.218 nan 8.310 nan 0.000 0.650 239 D N -0.413 120.172 120.400 0.309 0.000 2.643 239 D HA 0.727 5.365 4.640 -0.003 0.000 0.283 239 D C 0.945 177.352 176.300 0.178 0.000 1.242 239 D CA -0.354 53.797 54.000 0.251 0.000 0.863 239 D CB 0.780 41.644 40.800 0.105 0.000 1.382 239 D HN -0.026 nan 8.370 nan 0.000 0.444 240 A N 0.254 123.081 122.820 0.012 0.000 1.902 240 A HA 0.142 4.460 4.320 -0.003 0.000 0.217 240 A C 2.155 179.734 177.584 -0.008 0.000 1.181 240 A CA 2.589 54.590 52.037 -0.060 0.000 0.623 240 A CB -1.401 17.540 19.000 -0.098 0.000 0.818 240 A HN 0.765 nan 8.150 nan 0.000 0.443 241 A N 0.367 123.191 122.820 0.007 0.000 1.877 241 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 241 A C 2.518 180.114 177.584 0.020 0.000 1.186 241 A CA 2.460 54.502 52.037 0.008 0.000 0.620 241 A CB -1.055 17.950 19.000 0.007 0.000 0.822 241 A HN 0.984 nan 8.150 nan 0.000 0.443 242 S N -0.258 115.465 115.700 0.039 0.000 2.402 242 S HA -0.131 4.337 4.470 -0.003 0.000 0.229 242 S C 1.813 176.445 174.600 0.053 0.000 1.021 242 S CA 1.345 59.569 58.200 0.040 0.000 0.974 242 S CB -0.616 62.607 63.200 0.038 0.000 0.800 242 S HN 0.460 nan 8.310 nan 0.000 0.484 243 L N 2.723 124.000 121.223 0.091 0.000 2.046 243 L HA 0.011 4.349 4.340 -0.003 0.000 0.208 243 L C 1.736 178.625 176.870 0.031 0.000 1.077 243 L CA 1.790 56.689 54.840 0.097 0.000 0.747 243 L CB -1.259 40.874 42.059 0.123 0.000 0.896 243 L HN 0.310 nan 8.230 nan 0.000 0.432 244 N N -1.249 117.456 118.700 0.009 0.000 2.309 244 N HA -0.139 4.599 4.740 -0.003 0.000 0.182 244 N C 1.535 177.043 175.510 -0.004 0.000 1.018 244 N CA 1.100 54.145 53.050 -0.007 0.000 0.876 244 N CB -0.057 38.422 38.487 -0.014 0.000 0.972 244 N HN 0.322 nan 8.380 nan 0.000 0.434 245 S N 0.319 116.021 115.700 0.003 0.000 2.481 245 S HA 0.010 4.478 4.470 -0.003 0.000 0.231 245 S C 0.786 175.385 174.600 -0.001 0.000 0.996 245 S CA 0.198 58.398 58.200 0.001 0.000 0.942 245 S CB 0.108 63.310 63.200 0.004 0.000 0.768 245 S HN 0.037 nan 8.310 nan 0.000 0.520 246 V N 3.307 123.221 119.914 0.001 0.000 2.585 246 V HA 0.093 4.211 4.120 -0.003 0.000 0.296 246 V C 1.491 177.578 176.094 -0.013 0.000 1.035 246 V CA 0.896 63.193 62.300 -0.005 0.000 1.084 246 V CB 0.876 32.698 31.823 -0.002 0.000 0.953 246 V HN 0.585 nan 8.190 nan 0.000 0.483 247 T N 0.386 114.932 114.554 -0.014 0.000 2.959 247 T HA 0.277 4.625 4.350 -0.003 0.000 0.254 247 T C 0.278 174.966 174.700 -0.021 0.000 1.003 247 T CA -0.058 62.032 62.100 -0.016 0.000 0.950 247 T CB 0.439 69.300 68.868 -0.011 0.000 1.090 247 T HN 0.625 nan 8.240 nan 0.000 0.503 248 E N 0.187 120.373 120.200 -0.022 0.000 2.314 248 E HA 0.655 5.003 4.350 -0.003 0.000 0.272 248 E C -2.014 174.566 176.600 -0.032 0.000 0.884 248 E CA -1.095 55.289 56.400 -0.026 0.000 0.753 248 E CB 2.194 31.881 29.700 -0.021 0.000 1.213 248 E HN 0.345 nan 8.360 nan 0.000 0.432 249 A N 3.714 126.511 122.820 -0.039 0.000 2.442 249 A HA 0.626 4.944 4.320 -0.003 0.000 0.284 249 A C -1.368 176.188 177.584 -0.046 0.000 1.058 249 A CA -0.703 51.307 52.037 -0.045 0.000 0.738 249 A CB 0.649 19.620 19.000 -0.048 0.000 1.242 249 A HN 0.745 nan 8.150 nan 0.000 0.421 250 N N 0.682 119.350 118.700 -0.054 0.000 3.378 250 N HA 0.245 4.983 4.740 -0.003 0.000 0.294 250 N C 0.305 175.769 175.510 -0.075 0.000 1.544 250 N CA -0.693 52.328 53.050 -0.049 0.000 0.872 250 N CB 0.291 38.758 38.487 -0.033 0.000 1.670 250 N HN 0.123 nan 8.380 nan 0.000 0.551 251 Q N -0.529 119.235 119.800 -0.060 0.000 2.234 251 Q HA -0.120 4.218 4.340 -0.003 0.000 0.206 251 Q C 1.128 177.064 176.000 -0.106 0.000 0.980 251 Q CA 1.711 57.467 55.803 -0.078 0.000 0.869 251 Q CB -0.226 28.487 28.738 -0.041 0.000 0.912 251 Q HN 0.715 nan 8.270 nan 0.000 0.436 252 Q N 0.125 119.875 119.800 -0.083 0.000 2.204 252 Q HA 0.034 4.372 4.340 -0.003 0.000 0.198 252 Q C 0.335 176.271 176.000 -0.106 0.000 0.946 252 Q CA 0.772 56.527 55.803 -0.080 0.000 0.859 252 Q CB 0.157 28.867 28.738 -0.046 0.000 0.946 252 Q HN 0.181 nan 8.270 nan 0.000 0.474 253 K N 2.268 122.605 120.400 -0.105 0.000 2.877 253 K HA 0.353 4.671 4.320 -0.003 0.000 0.176 253 K C -2.571 173.951 176.600 -0.129 0.000 1.075 253 K CA -1.595 54.628 56.287 -0.107 0.000 0.939 253 K CB 1.643 34.107 32.500 -0.061 0.000 1.237 253 K HN 0.101 nan 8.250 nan 0.000 0.607 254 P HA -0.002 nan 4.420 nan 0.000 0.271 254 P C -0.602 176.661 177.300 -0.063 0.000 1.218 254 P CA -0.573 62.405 63.100 -0.204 0.000 0.780 254 P CB 0.899 32.318 31.700 -0.469 0.000 0.901 255 L N 4.268 125.503 121.223 0.021 0.000 2.289 255 L HA 0.534 4.873 4.340 -0.003 0.000 0.285 255 L C -0.955 175.973 176.870 0.097 0.000 1.049 255 L CA -0.650 54.221 54.840 0.051 0.000 0.804 255 L CB 0.727 42.792 42.059 0.009 0.000 1.195 255 L HN 0.227 nan 8.230 nan 0.000 0.428 256 L N 5.113 126.361 121.223 0.041 0.000 2.415 256 L HA 0.797 5.135 4.340 -0.003 0.000 0.268 256 L C -0.341 176.380 176.870 -0.249 0.000 0.984 256 L CA 0.007 54.796 54.840 -0.084 0.000 0.853 256 L CB 1.460 43.426 42.059 -0.154 0.000 1.215 256 L HN 0.692 nan 8.230 nan 0.000 0.419 257 G N 5.853 114.462 108.800 -0.318 0.000 2.384 257 G HA2 0.577 4.535 3.960 -0.003 0.000 0.316 257 G HA3 0.577 4.535 3.960 -0.003 0.000 0.316 257 G C -1.106 173.191 174.900 -1.004 0.000 1.160 257 G CA -0.448 44.235 45.100 -0.695 0.000 0.936 257 G HN 0.542 nan 8.290 nan 0.000 0.455 258 L N 2.847 123.467 121.223 -1.006 0.000 2.295 258 L HA 0.374 4.712 4.340 -0.003 0.000 0.281 258 L C -0.170 176.276 176.870 -0.707 0.000 1.018 258 L CA -0.683 53.720 54.840 -0.730 0.000 0.841 258 L CB 1.117 42.833 42.059 -0.573 0.000 1.218 258 L HN 0.556 nan 8.230 nan 0.000 0.424 259 F N 1.693 121.594 119.950 -0.082 0.000 2.664 259 F HA 0.543 5.068 4.527 -0.003 0.000 0.303 259 F C 0.956 176.732 175.800 -0.040 0.000 1.092 259 F CA -0.358 57.608 58.000 -0.057 0.000 1.305 259 F CB 0.420 39.391 39.000 -0.048 0.000 1.054 259 F HN 0.447 nan 8.300 nan 0.000 0.565 260 A N -0.577 122.289 122.820 0.077 0.000 2.605 260 A HA 0.429 4.748 4.320 -0.003 0.000 0.294 260 A C -0.049 177.552 177.584 0.028 0.000 1.062 260 A CA -0.632 51.440 52.037 0.060 0.000 0.682 260 A CB 0.537 19.584 19.000 0.078 0.000 1.278 260 A HN -0.069 nan 8.150 nan 0.000 0.410 261 D N 0.604 121.023 120.400 0.032 0.000 2.117 261 D HA 0.063 4.701 4.640 -0.003 0.000 0.198 261 D C 1.451 177.787 176.300 0.060 0.000 0.982 261 D CA 2.459 56.482 54.000 0.037 0.000 0.828 261 D CB 0.106 40.927 40.800 0.036 0.000 0.967 261 D HN 0.708 nan 8.370 nan 0.000 0.464 262 G N -0.270 108.567 108.800 0.061 0.000 3.410 262 G HA2 0.133 4.091 3.960 -0.003 0.000 0.189 262 G HA3 0.133 4.091 3.960 -0.003 0.000 0.189 262 G C 0.122 175.066 174.900 0.074 0.000 1.404 262 G CA -0.358 44.789 45.100 0.078 0.000 0.898 262 G HN 0.002 nan 8.290 nan 0.000 0.650 263 N N 0.706 119.448 118.700 0.069 0.000 2.525 263 N HA 0.261 4.999 4.740 -0.003 0.000 0.271 263 N C 0.253 175.795 175.510 0.053 0.000 1.194 263 N CA -0.010 53.077 53.050 0.062 0.000 0.964 263 N CB 1.162 39.684 38.487 0.058 0.000 1.126 263 N HN 0.265 nan 8.380 nan 0.000 0.452 264 M N 1.747 121.378 119.600 0.052 0.000 2.240 264 M HA 0.117 4.596 4.480 -0.003 0.000 0.317 264 M C -1.813 174.502 176.300 0.024 0.000 1.087 264 M CA -0.895 54.432 55.300 0.045 0.000 1.176 264 M CB -0.163 32.462 32.600 0.040 0.000 1.439 264 M HN 0.274 nan 8.290 nan 0.000 0.452 265 P HA 0.094 nan 4.420 nan 0.000 0.269 265 P C -0.813 176.486 177.300 -0.001 0.000 1.209 265 P CA -0.383 62.725 63.100 0.013 0.000 0.776 265 P CB 0.372 32.082 31.700 0.016 0.000 0.876 266 V N 3.546 123.462 119.914 0.003 0.000 2.732 266 V HA 0.097 4.215 4.120 -0.003 0.000 0.297 266 V C 2.063 178.158 176.094 0.001 0.000 1.060 266 V CA -0.041 62.251 62.300 -0.013 0.000 1.038 266 V CB 0.870 32.692 31.823 -0.002 0.000 1.003 266 V HN 0.579 nan 8.190 nan 0.000 0.481 267 R N 2.552 123.021 120.500 -0.052 0.000 2.075 267 R HA -0.050 4.288 4.340 -0.003 0.000 0.232 267 R C -0.363 176.071 176.300 0.224 0.000 1.126 267 R CA 1.143 57.227 56.100 -0.026 0.000 0.963 267 R CB 0.183 30.329 30.300 -0.257 0.000 0.858 267 R HN 0.604 nan 8.270 nan 0.000 0.435 268 W N 0.286 121.575 121.300 -0.017 0.000 2.761 268 W HA 0.464 5.122 4.660 -0.003 0.000 0.340 268 W C -0.756 175.749 176.519 -0.024 0.000 1.072 268 W CA -0.908 56.426 57.345 -0.017 0.000 1.215 268 W CB 0.746 30.189 29.460 -0.029 0.000 1.420 268 W HN -0.115 nan 8.180 nan 0.000 0.519 269 L N 2.016 123.369 121.223 0.216 0.000 2.330 269 L HA 1.021 5.359 4.340 -0.003 0.000 0.271 269 L C 0.604 177.518 176.870 0.074 0.000 1.013 269 L CA -0.773 54.132 54.840 0.109 0.000 0.816 269 L CB 1.768 43.867 42.059 0.067 0.000 1.287 269 L HN 0.527 nan 8.230 nan 0.000 0.435 270 G N 0.912 109.740 108.800 0.048 0.000 2.547 270 G HA2 0.511 4.469 3.960 -0.003 0.000 0.291 270 G HA3 0.511 4.469 3.960 -0.003 0.000 0.291 270 G C -3.197 171.714 174.900 0.019 0.000 1.471 270 G CA -0.598 44.518 45.100 0.027 0.000 0.798 270 G HN 0.300 nan 8.290 nan 0.000 0.504 271 P HA 0.283 nan 4.420 nan 0.000 0.276 271 P C -0.530 176.771 177.300 0.001 0.000 1.252 271 P CA -0.388 62.718 63.100 0.010 0.000 0.802 271 P CB 1.426 33.136 31.700 0.016 0.000 1.035 272 K N 0.758 121.152 120.400 -0.009 0.000 2.295 272 K HA 0.396 4.714 4.320 -0.003 0.000 0.270 272 K C 0.183 176.774 176.600 -0.015 0.000 1.011 272 K CA -0.529 55.737 56.287 -0.035 0.000 0.953 272 K CB 0.355 32.833 32.500 -0.037 0.000 0.956 272 K HN 0.546 nan 8.250 nan 0.000 0.477 273 A N 2.429 125.225 122.820 -0.039 0.000 2.448 273 A HA 0.204 4.522 4.320 -0.003 0.000 0.239 273 A C 0.078 177.690 177.584 0.047 0.000 1.080 273 A CA 0.246 52.303 52.037 0.033 0.000 0.779 273 A CB 0.632 19.680 19.000 0.080 0.000 1.026 273 A HN 0.743 nan 8.150 nan 0.000 0.499 274 T N -1.046 113.561 114.554 0.088 0.000 2.843 274 T HA 0.429 4.777 4.350 -0.003 0.000 0.302 274 T C -1.336 173.452 174.700 0.147 0.000 1.232 274 T CA -0.335 61.828 62.100 0.105 0.000 1.009 274 T CB 0.726 69.643 68.868 0.081 0.000 1.254 274 T HN 0.610 nan 8.240 nan 0.000 0.504 275 Y N 3.376 123.695 120.300 0.032 0.000 2.650 275 Y HA 0.168 4.716 4.550 -0.003 0.000 0.331 275 Y C 1.003 176.947 175.900 0.073 0.000 1.165 275 Y CA 0.867 58.970 58.100 0.005 0.000 1.473 275 Y CB -0.328 38.083 38.460 -0.083 0.000 1.224 275 Y HN 0.918 nan 8.280 nan 0.000 0.533 276 H N 1.966 120.710 119.070 -0.543 0.000 2.861 276 H HA -0.190 4.364 4.556 -0.003 0.000 0.289 276 H C 1.520 176.758 175.328 -0.150 0.000 1.176 276 H CA 0.532 56.339 56.048 -0.402 0.000 1.146 276 H CB -1.431 28.051 29.762 -0.466 0.000 1.330 276 H HN 0.871 nan 8.280 nan 0.000 0.379 277 G N 0.570 109.398 108.800 0.046 0.000 2.470 277 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.220 277 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.220 277 G C 1.683 176.603 174.900 0.033 0.000 1.121 277 G CA 0.758 45.889 45.100 0.052 0.000 0.766 277 G HN 0.670 nan 8.290 nan 0.000 0.553 278 N N 0.656 119.366 118.700 0.017 0.000 2.409 278 N HA 0.009 4.747 4.740 -0.003 0.000 0.179 278 N C 1.920 177.417 175.510 -0.022 0.000 1.032 278 N CA 0.691 53.743 53.050 0.003 0.000 0.898 278 N CB -0.156 38.329 38.487 -0.002 0.000 0.971 278 N HN 0.428 nan 8.380 nan 0.000 0.441 279 I N 0.625 121.167 120.570 -0.046 0.000 2.556 279 I HA -0.049 4.119 4.170 -0.003 0.000 0.251 279 I C 1.182 177.286 176.117 -0.022 0.000 1.105 279 I CA 0.648 61.909 61.300 -0.065 0.000 1.436 279 I CB -0.001 37.903 38.000 -0.160 0.000 1.139 279 I HN -0.140 nan 8.210 nan 0.000 0.438 280 D N 1.192 121.596 120.400 0.007 0.000 2.213 280 D HA 0.030 4.668 4.640 -0.003 0.000 0.205 280 D C 0.586 176.902 176.300 0.026 0.000 0.961 280 D CA 0.991 55.008 54.000 0.028 0.000 0.853 280 D CB 0.176 41.011 40.800 0.059 0.000 0.967 280 D HN 0.291 nan 8.370 nan 0.000 0.496 281 K N 0.929 121.345 120.400 0.026 0.000 2.238 281 K HA 0.427 4.745 4.320 -0.003 0.000 0.239 281 K C -2.431 174.181 176.600 0.021 0.000 0.987 281 K CA -1.762 54.540 56.287 0.026 0.000 0.857 281 K CB 1.662 34.181 32.500 0.033 0.000 1.154 281 K HN -0.117 nan 8.250 nan 0.000 0.439 282 P HA 0.055 nan 4.420 nan 0.000 0.272 282 P C -0.821 176.494 177.300 0.024 0.000 1.230 282 P CA -0.347 62.763 63.100 0.017 0.000 0.788 282 P CB 0.560 32.269 31.700 0.014 0.000 0.949 283 A N 1.643 124.478 122.820 0.025 0.000 2.445 283 A HA 0.316 4.635 4.320 -0.003 0.000 0.242 283 A C 0.177 177.787 177.584 0.043 0.000 1.075 283 A CA -0.271 51.788 52.037 0.038 0.000 0.777 283 A CB -0.126 18.896 19.000 0.036 0.000 1.013 283 A HN 0.368 nan 8.150 nan 0.000 0.493 284 V N 1.451 121.403 119.914 0.063 0.000 2.612 284 V HA 0.515 4.634 4.120 -0.003 0.000 0.301 284 V C 0.397 176.549 176.094 0.097 0.000 1.046 284 V CA -0.269 62.068 62.300 0.062 0.000 0.946 284 V CB 1.891 33.747 31.823 0.055 0.000 1.003 284 V HN 0.936 nan 8.190 nan 0.000 0.459 285 T N 2.830 117.422 114.554 0.063 0.000 2.786 285 T HA 0.316 4.664 4.350 -0.003 0.000 0.283 285 T C -0.148 174.561 174.700 0.016 0.000 0.992 285 T CA -0.289 61.859 62.100 0.081 0.000 0.954 285 T CB 0.789 69.666 68.868 0.015 0.000 0.934 285 T HN 0.765 nan 8.240 nan 0.000 0.440 286 c N 2.507 121.104 118.600 -0.004 0.000 2.700 286 c HA 0.629 5.197 4.570 -0.003 0.000 0.397 286 c C 1.275 175.202 174.090 -0.272 0.000 1.301 286 c CA -0.399 55.831 56.329 -0.165 0.000 2.219 286 c CB 0.104 42.424 42.510 -0.316 0.000 2.699 286 c HN 0.899 nan 8.230 nan 0.000 0.669 287 T N 1.797 116.221 114.554 -0.217 0.000 2.893 287 T HA 0.501 4.849 4.350 -0.003 0.000 0.293 287 T C -2.929 171.684 174.700 -0.145 0.000 1.027 287 T CA -1.343 60.633 62.100 -0.207 0.000 0.988 287 T CB 1.437 70.253 68.868 -0.088 0.000 1.043 287 T HN 0.407 nan 8.240 nan 0.000 0.461 288 P HA 0.150 nan 4.420 nan 0.000 0.266 288 P C -0.720 176.638 177.300 0.096 0.000 1.195 288 P CA -0.286 62.863 63.100 0.082 0.000 0.768 288 P CB 0.321 32.056 31.700 0.059 0.000 0.838 289 N N 3.882 122.672 118.700 0.151 0.000 2.442 289 N HA 0.103 4.841 4.740 -0.003 0.000 0.265 289 N C -1.741 173.807 175.510 0.064 0.000 1.138 289 N CA -2.074 51.033 53.050 0.095 0.000 0.956 289 N CB 0.179 38.724 38.487 0.097 0.000 1.067 289 N HN 0.167 nan 8.380 nan 0.000 0.474 290 P HA -0.028 nan 4.420 nan 0.000 0.223 290 P C 0.354 177.670 177.300 0.027 0.000 1.151 290 P CA 1.145 64.263 63.100 0.030 0.000 0.787 290 P CB 0.337 32.049 31.700 0.021 0.000 0.788 291 Q N -0.469 119.348 119.800 0.029 0.000 2.424 291 Q HA 0.004 4.342 4.340 -0.003 0.000 0.204 291 Q C 2.136 178.149 176.000 0.022 0.000 0.933 291 Q CA 0.180 55.997 55.803 0.024 0.000 0.929 291 Q CB -0.401 28.351 28.738 0.024 0.000 1.037 291 Q HN 0.358 nan 8.270 nan 0.000 0.511 292 R N 1.232 121.748 120.500 0.028 0.000 2.119 292 R HA -0.170 4.168 4.340 -0.003 0.000 0.246 292 R C 0.232 176.534 176.300 0.003 0.000 1.146 292 R CA 1.241 57.351 56.100 0.017 0.000 0.962 292 R CB -0.719 29.596 30.300 0.026 0.000 0.863 292 R HN 0.110 nan 8.270 nan 0.000 0.442 293 N N -0.019 118.685 118.700 0.006 0.000 4.287 293 N HA -0.162 4.576 4.740 -0.003 0.000 0.330 293 N C -0.747 174.753 175.510 -0.017 0.000 2.095 293 N CA 0.926 53.974 53.050 -0.003 0.000 2.979 293 N CB -0.441 38.045 38.487 -0.001 0.000 0.324 293 N HN 0.420 nan 8.380 nan 0.000 0.781 294 D N 0.317 120.709 120.400 -0.013 0.000 2.363 294 D HA 0.145 4.783 4.640 -0.003 0.000 0.220 294 D C 1.491 177.773 176.300 -0.030 0.000 0.994 294 D CA 1.164 55.151 54.000 -0.021 0.000 0.890 294 D CB 0.263 41.057 40.800 -0.011 0.000 0.906 294 D HN 0.394 nan 8.370 nan 0.000 0.530 295 S N -1.161 114.525 115.700 -0.023 0.000 2.458 295 S HA 0.099 4.567 4.470 -0.003 0.000 0.223 295 S C 0.365 174.941 174.600 -0.040 0.000 1.019 295 S CA -0.052 58.137 58.200 -0.018 0.000 0.937 295 S CB 0.393 63.594 63.200 0.002 0.000 0.788 295 S HN -0.019 nan 8.310 nan 0.000 0.511 296 V N 4.866 124.741 119.914 -0.066 0.000 2.370 296 V HA 0.385 4.503 4.120 -0.003 0.000 0.279 296 V C -2.229 173.737 176.094 -0.215 0.000 1.029 296 V CA -2.155 60.067 62.300 -0.130 0.000 0.870 296 V CB 1.264 33.044 31.823 -0.072 0.000 0.984 296 V HN 0.238 nan 8.190 nan 0.000 0.451 297 P HA 0.165 nan 4.420 nan 0.000 0.272 297 P C 0.030 177.160 177.300 -0.284 0.000 1.223 297 P CA 0.048 62.931 63.100 -0.361 0.000 0.784 297 P CB 0.715 32.077 31.700 -0.564 0.000 0.923 298 T N -0.581 113.856 114.554 -0.194 0.000 2.824 298 T HA 0.146 4.494 4.350 -0.003 0.000 0.277 298 T C 1.251 175.858 174.700 -0.155 0.000 0.975 298 T CA -0.703 61.308 62.100 -0.149 0.000 0.966 298 T CB 0.287 69.089 68.868 -0.109 0.000 1.054 298 T HN 0.184 nan 8.240 nan 0.000 0.533 299 L N 0.990 122.137 121.223 -0.127 0.000 2.083 299 L HA 0.153 4.492 4.340 -0.003 0.000 0.209 299 L C 2.715 179.517 176.870 -0.112 0.000 1.083 299 L CA 2.220 56.991 54.840 -0.115 0.000 0.752 299 L CB -1.448 40.545 42.059 -0.110 0.000 0.899 299 L HN 0.915 nan 8.230 nan 0.000 0.433 300 A N -1.319 121.436 122.820 -0.107 0.000 1.969 300 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 300 A C 2.160 179.687 177.584 -0.094 0.000 1.169 300 A CA 1.592 53.572 52.037 -0.094 0.000 0.635 300 A CB -0.423 18.529 19.000 -0.081 0.000 0.810 300 A HN 0.650 nan 8.150 nan 0.000 0.445 301 Q N -0.880 118.856 119.800 -0.107 0.000 2.083 301 Q HA -0.039 4.300 4.340 -0.003 0.000 0.198 301 Q C 2.185 178.112 176.000 -0.121 0.000 0.969 301 Q CA 1.432 57.168 55.803 -0.111 0.000 0.838 301 Q CB -0.283 28.378 28.738 -0.129 0.000 0.900 301 Q HN 0.675 nan 8.270 nan 0.000 0.436 302 M N 0.119 119.634 119.600 -0.142 0.000 2.149 302 M HA -0.171 4.308 4.480 -0.003 0.000 0.261 302 M C 2.091 178.331 176.300 -0.100 0.000 1.064 302 M CA 1.384 56.614 55.300 -0.117 0.000 1.102 302 M CB -0.471 32.066 32.600 -0.106 0.000 1.369 302 M HN 0.208 nan 8.290 nan 0.000 0.408 303 T N -0.094 114.396 114.554 -0.106 0.000 2.737 303 T HA -0.146 4.202 4.350 -0.003 0.000 0.265 303 T C 1.413 176.032 174.700 -0.135 0.000 1.038 303 T CA 1.417 63.447 62.100 -0.117 0.000 1.144 303 T CB -0.321 68.485 68.868 -0.105 0.000 0.866 303 T HN 0.307 nan 8.240 nan 0.000 0.434 304 D N 0.615 120.948 120.400 -0.111 0.000 2.097 304 D HA -0.061 4.577 4.640 -0.003 0.000 0.195 304 D C 2.230 178.456 176.300 -0.123 0.000 0.989 304 D CA 1.063 55.001 54.000 -0.104 0.000 0.827 304 D CB -0.169 40.589 40.800 -0.070 0.000 0.966 304 D HN 0.118 nan 8.370 nan 0.000 0.456 305 K N 0.869 121.204 120.400 -0.108 0.000 2.026 305 K HA -0.026 4.292 4.320 -0.003 0.000 0.208 305 K C 1.835 178.350 176.600 -0.141 0.000 1.048 305 K CA 1.597 57.824 56.287 -0.101 0.000 0.929 305 K CB -0.744 31.714 32.500 -0.072 0.000 0.713 305 K HN 0.031 nan 8.250 nan 0.000 0.439 306 A N 0.720 123.445 122.820 -0.158 0.000 1.883 306 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 306 A C 2.303 179.666 177.584 -0.369 0.000 1.186 306 A CA 1.921 53.827 52.037 -0.217 0.000 0.624 306 A CB -0.764 18.122 19.000 -0.189 0.000 0.822 306 A HN 0.365 nan 8.150 nan 0.000 0.444 307 I N -0.658 119.672 120.570 -0.399 0.000 2.286 307 I HA -0.258 3.910 4.170 -0.003 0.000 0.248 307 I C 2.576 178.414 176.117 -0.465 0.000 1.115 307 I CA 1.719 62.658 61.300 -0.603 0.000 1.392 307 I CB -0.378 37.289 38.000 -0.554 0.000 1.065 307 I HN 0.563 nan 8.210 nan 0.000 0.418 308 E N 1.592 121.636 120.200 -0.261 0.000 2.038 308 E HA -0.226 4.122 4.350 -0.003 0.000 0.195 308 E C 2.367 178.874 176.600 -0.154 0.000 1.000 308 E CA 1.431 57.743 56.400 -0.147 0.000 0.803 308 E CB -0.033 29.614 29.700 -0.089 0.000 0.750 308 E HN 0.452 nan 8.360 nan 0.000 0.448 309 L N 0.314 121.430 121.223 -0.177 0.000 2.005 309 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 309 L C 2.657 179.412 176.870 -0.192 0.000 1.072 309 L CA 0.487 55.238 54.840 -0.148 0.000 0.744 309 L CB -0.519 41.466 42.059 -0.124 0.000 0.895 309 L HN 0.233 nan 8.230 nan 0.000 0.433 310 L N -0.279 120.732 121.223 -0.353 0.000 2.127 310 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 310 L C 2.748 179.447 176.870 -0.285 0.000 1.089 310 L CA 1.400 55.975 54.840 -0.440 0.000 0.757 310 L CB -1.296 40.138 42.059 -1.042 0.000 0.899 310 L HN 0.148 nan 8.230 nan 0.000 0.434 311 S N -0.799 114.725 115.700 -0.294 0.000 2.402 311 S HA -0.172 4.296 4.470 -0.003 0.000 0.233 311 S C 1.871 176.533 174.600 0.102 0.000 1.030 311 S CA 0.958 59.177 58.200 0.032 0.000 1.003 311 S CB -0.046 63.173 63.200 0.032 0.000 0.813 311 S HN 0.341 nan 8.310 nan 0.000 0.477 312 K N 1.818 122.236 120.400 0.031 0.000 2.280 312 K HA 0.054 4.372 4.320 -0.003 0.000 0.202 312 K C 0.745 177.383 176.600 0.063 0.000 1.047 312 K CA 0.134 56.447 56.287 0.043 0.000 0.942 312 K CB -0.869 31.638 32.500 0.012 0.000 0.739 312 K HN 0.299 nan 8.250 nan 0.000 0.457 313 N N 2.423 121.173 118.700 0.082 0.000 2.431 313 N HA -0.067 4.671 4.740 -0.003 0.000 0.265 313 N C 0.560 176.138 175.510 0.112 0.000 1.184 313 N CA 0.280 53.386 53.050 0.094 0.000 0.943 313 N CB 0.871 39.426 38.487 0.114 0.000 1.080 313 N HN -0.031 nan 8.380 nan 0.000 0.477 314 E N 3.665 123.913 120.200 0.080 0.000 2.110 314 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 314 E C 1.196 177.838 176.600 0.070 0.000 0.988 314 E CA 1.069 57.512 56.400 0.071 0.000 0.804 314 E CB 0.180 29.910 29.700 0.050 0.000 0.745 314 E HN 0.623 nan 8.360 nan 0.000 0.458 315 K N 0.042 120.483 120.400 0.067 0.000 2.057 315 K HA -0.021 4.297 4.320 -0.003 0.000 0.207 315 K C 1.331 177.967 176.600 0.061 0.000 1.049 315 K CA 1.140 57.461 56.287 0.056 0.000 0.931 315 K CB -0.045 32.487 32.500 0.053 0.000 0.714 315 K HN 0.206 nan 8.250 nan 0.000 0.440 316 G N 0.481 109.342 108.800 0.101 0.000 2.347 316 G HA2 0.180 4.138 3.960 -0.003 0.000 0.341 316 G HA3 0.180 4.138 3.960 -0.003 0.000 0.341 316 G C -1.455 173.559 174.900 0.190 0.000 1.287 316 G CA -0.577 44.576 45.100 0.088 0.000 0.984 316 G HN 0.169 nan 8.290 nan 0.000 0.526 317 F N -2.055 117.937 119.950 0.069 0.000 2.686 317 F HA 0.888 5.413 4.527 -0.003 0.000 0.311 317 F C -1.502 174.362 175.800 0.108 0.000 1.128 317 F CA -2.144 55.899 58.000 0.071 0.000 0.946 317 F CB 1.711 40.719 39.000 0.014 0.000 1.336 317 F HN 0.903 nan 8.300 nan 0.000 0.457 318 F N 3.505 123.641 119.950 0.311 0.000 2.518 318 F HA 0.803 5.328 4.527 -0.003 0.000 0.323 318 F C -2.158 173.814 175.800 0.287 0.000 1.129 318 F CA -1.185 56.928 58.000 0.188 0.000 0.920 318 F CB 1.772 40.828 39.000 0.093 0.000 1.160 318 F HN 0.725 nan 8.300 nan 0.000 0.440 319 L N 5.872 126.747 121.223 -0.580 0.000 2.410 319 L HA 0.527 4.865 4.340 -0.003 0.000 0.270 319 L C -1.487 174.978 176.870 -0.675 0.000 0.983 319 L CA -0.276 54.311 54.840 -0.422 0.000 0.822 319 L CB 2.055 44.061 42.059 -0.089 0.000 1.285 319 L HN 0.764 nan 8.230 nan 0.000 0.409 320 Q N 3.369 122.942 119.800 -0.379 0.000 2.333 320 Q HA 0.768 5.106 4.340 -0.003 0.000 0.267 320 Q C -1.926 174.024 176.000 -0.082 0.000 1.012 320 Q CA -0.743 54.951 55.803 -0.181 0.000 0.824 320 Q CB 2.058 30.854 28.738 0.096 0.000 1.290 320 Q HN 0.622 nan 8.270 nan 0.000 0.449 321 V N 3.612 123.473 119.914 -0.088 0.000 2.531 321 V HA 0.407 4.525 4.120 -0.003 0.000 0.301 321 V C -0.789 175.272 176.094 -0.055 0.000 1.034 321 V CA -0.717 61.542 62.300 -0.069 0.000 0.865 321 V CB 1.713 33.478 31.823 -0.096 0.000 0.995 321 V HN 0.811 nan 8.190 nan 0.000 0.424 322 E N 3.011 123.196 120.200 -0.025 0.000 2.176 322 E HA 0.557 4.905 4.350 -0.003 0.000 0.267 322 E C 0.050 176.628 176.600 -0.037 0.000 0.893 322 E CA -0.633 55.757 56.400 -0.017 0.000 0.761 322 E CB 1.905 31.630 29.700 0.042 0.000 1.133 322 E HN 0.855 nan 8.360 nan 0.000 0.409 323 G N 3.213 111.974 108.800 -0.065 0.000 2.807 323 G HA2 0.349 4.307 3.960 -0.003 0.000 0.316 323 G HA3 0.349 4.307 3.960 -0.003 0.000 0.316 323 G C 0.663 175.533 174.900 -0.050 0.000 0.900 323 G CA 0.253 45.304 45.100 -0.082 0.000 1.499 323 G HN 0.574 nan 8.290 nan 0.000 0.484 324 A N 1.927 124.735 122.820 -0.020 0.000 1.929 324 A HA 0.034 4.352 4.320 -0.003 0.000 0.216 324 A C 2.413 180.009 177.584 0.021 0.000 1.176 324 A CA 1.672 53.720 52.037 0.017 0.000 0.628 324 A CB -0.033 18.991 19.000 0.039 0.000 0.816 324 A HN 0.483 nan 8.150 nan 0.000 0.444 325 S N -0.238 115.457 115.700 -0.008 0.000 2.603 325 S HA 0.106 4.574 4.470 -0.003 0.000 0.220 325 S C 1.494 176.075 174.600 -0.031 0.000 0.967 325 S CA 0.260 58.457 58.200 -0.006 0.000 0.920 325 S CB -0.461 62.731 63.200 -0.013 0.000 0.773 325 S HN 0.540 nan 8.310 nan 0.000 0.529 326 I N 1.930 122.467 120.570 -0.054 0.000 2.127 326 I HA -0.258 3.910 4.170 -0.003 0.000 0.241 326 I C 2.599 178.663 176.117 -0.089 0.000 1.075 326 I CA 1.609 62.862 61.300 -0.079 0.000 1.334 326 I CB -0.362 37.588 38.000 -0.084 0.000 1.040 326 I HN 0.363 nan 8.210 nan 0.000 0.405 327 D N 1.381 121.771 120.400 -0.016 0.000 2.097 327 D HA -0.216 4.422 4.640 -0.003 0.000 0.195 327 D C 2.056 178.372 176.300 0.027 0.000 0.989 327 D CA 1.550 55.571 54.000 0.035 0.000 0.827 327 D CB 0.100 41.056 40.800 0.260 0.000 0.966 327 D HN 0.344 nan 8.370 nan 0.000 0.456 328 K N -0.218 120.265 120.400 0.138 0.000 2.097 328 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 328 K C 2.394 179.040 176.600 0.077 0.000 1.049 328 K CA 0.839 57.240 56.287 0.191 0.000 0.933 328 K CB 0.007 32.584 32.500 0.129 0.000 0.717 328 K HN 0.156 nan 8.250 nan 0.000 0.442 329 Q N 0.859 120.650 119.800 -0.015 0.000 2.172 329 Q HA -0.124 4.214 4.340 -0.003 0.000 0.200 329 Q C 1.669 177.602 176.000 -0.112 0.000 0.964 329 Q CA 1.100 56.872 55.803 -0.051 0.000 0.855 329 Q CB -0.158 28.549 28.738 -0.051 0.000 0.918 329 Q HN 0.333 nan 8.270 nan 0.000 0.444 330 D N 0.082 120.356 120.400 -0.209 0.000 2.097 330 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 330 D C 1.733 177.878 176.300 -0.258 0.000 0.989 330 D CA 0.926 54.733 54.000 -0.322 0.000 0.827 330 D CB 0.160 40.405 40.800 -0.925 0.000 0.966 330 D HN 0.299 nan 8.370 nan 0.000 0.456 331 H N 0.132 119.139 119.070 -0.106 0.000 2.352 331 H HA -0.054 4.500 4.556 -0.003 0.000 0.299 331 H C 1.758 177.070 175.328 -0.027 0.000 1.097 331 H CA 1.370 57.466 56.048 0.081 0.000 1.311 331 H CB -0.225 29.608 29.762 0.118 0.000 1.377 331 H HN 0.147 nan 8.280 nan 0.000 0.504 332 A N 0.365 123.209 122.820 0.039 0.000 2.235 332 A HA 0.345 4.663 4.320 -0.003 0.000 0.208 332 A C 1.520 178.974 177.584 -0.217 0.000 1.172 332 A CA 0.858 52.862 52.037 -0.055 0.000 0.786 332 A CB -0.361 18.618 19.000 -0.035 0.000 0.804 332 A HN 0.456 nan 8.150 nan 0.000 0.479 333 A N -0.240 122.305 122.820 -0.459 0.000 2.739 333 A HA -0.180 4.138 4.320 -0.003 0.000 0.296 333 A C 0.166 177.363 177.584 -0.645 0.000 1.488 333 A CA 0.870 52.235 52.037 -1.119 0.000 0.746 333 A CB -2.340 16.195 19.000 -0.774 0.000 1.047 333 A HN 0.606 nan 8.150 nan 0.000 0.477 334 N N -0.411 118.077 118.700 -0.353 0.000 2.706 334 N HA 0.411 5.149 4.740 -0.003 0.000 0.240 334 N C -1.832 173.659 175.510 -0.031 0.000 1.039 334 N CA -1.740 51.229 53.050 -0.135 0.000 0.888 334 N CB 1.266 39.707 38.487 -0.077 0.000 1.128 334 N HN 0.066 nan 8.380 nan 0.000 0.512 335 P HA -0.101 nan 4.420 nan 0.000 0.215 335 P C 1.283 178.597 177.300 0.023 0.000 1.157 335 P CA 1.144 64.304 63.100 0.101 0.000 0.874 335 P CB 0.401 32.172 31.700 0.120 0.000 0.790 336 c N -1.196 117.413 118.600 0.015 0.000 2.429 336 c HA -0.038 4.530 4.570 -0.003 0.000 0.277 336 c C 2.953 177.111 174.090 0.113 0.000 1.262 336 c CA 1.558 57.926 56.329 0.066 0.000 1.733 336 c CB -2.017 40.537 42.510 0.073 0.000 2.010 336 c HN 0.320 nan 8.230 nan 0.000 0.483 337 G N -0.813 108.016 108.800 0.048 0.000 2.402 337 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.216 337 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.216 337 G C 1.580 176.445 174.900 -0.058 0.000 1.162 337 G CA 0.865 45.969 45.100 0.007 0.000 0.777 337 G HN 0.673 nan 8.290 nan 0.000 0.539 338 Q N -0.138 119.636 119.800 -0.044 0.000 2.020 338 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 338 Q C 2.564 178.504 176.000 -0.100 0.000 0.982 338 Q CA 1.219 56.984 55.803 -0.064 0.000 0.838 338 Q CB -0.208 28.522 28.738 -0.014 0.000 0.899 338 Q HN 0.527 nan 8.270 nan 0.000 0.423 339 I N 0.375 120.896 120.570 -0.083 0.000 2.252 339 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 339 I C 2.371 178.265 176.117 -0.372 0.000 1.102 339 I CA 1.119 62.352 61.300 -0.112 0.000 1.385 339 I CB -0.565 37.419 38.000 -0.027 0.000 1.064 339 I HN 0.374 nan 8.210 nan 0.000 0.414 340 G N 0.327 108.778 108.800 -0.582 0.000 2.442 340 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.219 340 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.219 340 G C 1.523 175.982 174.900 -0.735 0.000 1.141 340 G CA 0.581 44.908 45.100 -1.289 0.000 0.763 340 G HN 0.288 nan 8.290 nan 0.000 0.554 341 E N 0.468 120.423 120.200 -0.409 0.000 2.208 341 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 341 E C 2.701 179.135 176.600 -0.277 0.000 0.988 341 E CA 1.138 57.367 56.400 -0.285 0.000 0.828 341 E CB -0.591 29.001 29.700 -0.180 0.000 0.763 341 E HN 0.375 nan 8.360 nan 0.000 0.478 342 T N 0.919 115.305 114.554 -0.279 0.000 2.857 342 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 342 T C 2.179 176.645 174.700 -0.389 0.000 1.048 342 T CA 0.846 62.774 62.100 -0.287 0.000 1.139 342 T CB -0.142 68.603 68.868 -0.204 0.000 0.874 342 T HN -0.031 nan 8.240 nan 0.000 0.455 343 V N 1.919 121.617 119.914 -0.360 0.000 2.343 343 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 343 V C 2.402 178.325 176.094 -0.285 0.000 1.051 343 V CA 1.893 64.020 62.300 -0.289 0.000 1.036 343 V CB -0.635 31.022 31.823 -0.276 0.000 0.654 343 V HN 0.459 nan 8.190 nan 0.000 0.451 344 D N -0.057 120.153 120.400 -0.317 0.000 2.104 344 D HA -0.210 4.429 4.640 -0.003 0.000 0.194 344 D C 1.973 178.143 176.300 -0.217 0.000 0.994 344 D CA 1.493 55.347 54.000 -0.242 0.000 0.830 344 D CB -0.160 40.493 40.800 -0.245 0.000 0.959 344 D HN 0.298 nan 8.370 nan 0.000 0.452 345 L N 0.473 121.549 121.223 -0.245 0.000 2.083 345 L HA -0.107 4.231 4.340 -0.003 0.000 0.209 345 L C 1.715 178.433 176.870 -0.253 0.000 1.083 345 L CA 2.016 56.719 54.840 -0.228 0.000 0.752 345 L CB -0.851 41.069 42.059 -0.231 0.000 0.899 345 L HN 0.051 nan 8.230 nan 0.000 0.433 346 D N -0.627 119.567 120.400 -0.343 0.000 2.133 346 D HA -0.253 4.385 4.640 -0.003 0.000 0.195 346 D C 1.950 178.127 176.300 -0.204 0.000 0.997 346 D CA 1.800 55.588 54.000 -0.353 0.000 0.840 346 D CB -0.019 40.475 40.800 -0.510 0.000 0.947 346 D HN 0.581 nan 8.370 nan 0.000 0.452 347 E N -0.031 120.073 120.200 -0.159 0.000 2.051 347 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 347 E C 2.236 178.774 176.600 -0.102 0.000 0.991 347 E CA 1.012 57.350 56.400 -0.103 0.000 0.799 347 E CB -0.254 29.396 29.700 -0.084 0.000 0.748 347 E HN 0.395 nan 8.360 nan 0.000 0.449 348 A N 1.250 123.998 122.820 -0.120 0.000 1.902 348 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 348 A C 2.561 180.084 177.584 -0.101 0.000 1.181 348 A CA 1.243 53.216 52.037 -0.107 0.000 0.623 348 A CB -0.741 18.189 19.000 -0.116 0.000 0.818 348 A HN 0.117 nan 8.150 nan 0.000 0.443 349 V N 0.013 119.851 119.914 -0.127 0.000 2.332 349 V HA -0.354 3.764 4.120 -0.003 0.000 0.248 349 V C 2.645 178.685 176.094 -0.091 0.000 1.055 349 V CA 2.327 64.556 62.300 -0.117 0.000 1.038 349 V CB -0.975 30.755 31.823 -0.156 0.000 0.651 349 V HN 0.644 nan 8.190 nan 0.000 0.450 350 Q N -0.573 119.171 119.800 -0.093 0.000 2.061 350 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 350 Q C 2.592 178.571 176.000 -0.035 0.000 0.984 350 Q CA 1.411 57.174 55.803 -0.067 0.000 0.846 350 Q CB -0.235 28.468 28.738 -0.058 0.000 0.902 350 Q HN 0.503 nan 8.270 nan 0.000 0.421 351 R N 0.338 120.819 120.500 -0.032 0.000 2.083 351 R HA -0.109 4.229 4.340 -0.003 0.000 0.237 351 R C 2.161 178.484 176.300 0.038 0.000 1.137 351 R CA 1.418 57.516 56.100 -0.003 0.000 0.951 351 R CB -1.111 29.172 30.300 -0.028 0.000 0.851 351 R HN 0.296 nan 8.270 nan 0.000 0.434 352 A N 1.116 123.945 122.820 0.015 0.000 1.908 352 A HA -0.140 4.178 4.320 -0.003 0.000 0.218 352 A C 2.219 179.878 177.584 0.125 0.000 1.181 352 A CA 1.150 53.228 52.037 0.068 0.000 0.627 352 A CB -0.465 18.544 19.000 0.015 0.000 0.818 352 A HN 0.139 nan 8.150 nan 0.000 0.445 353 L N -0.257 120.984 121.223 0.030 0.000 2.093 353 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 353 L C 2.393 179.254 176.870 -0.015 0.000 1.085 353 L CA 1.683 56.502 54.840 -0.035 0.000 0.755 353 L CB -0.745 41.236 42.059 -0.131 0.000 0.904 353 L HN 0.360 nan 8.230 nan 0.000 0.435 354 E N -1.116 119.097 120.200 0.023 0.000 2.058 354 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 354 E C 2.167 178.812 176.600 0.075 0.000 0.997 354 E CA 1.439 57.858 56.400 0.032 0.000 0.801 354 E CB -0.411 29.316 29.700 0.045 0.000 0.746 354 E HN 0.472 nan 8.360 nan 0.000 0.450 355 F N 1.337 121.297 119.950 0.018 0.000 2.102 355 F HA -0.162 4.364 4.527 -0.003 0.000 0.298 355 F C 2.236 178.079 175.800 0.071 0.000 1.105 355 F CA 1.749 59.778 58.000 0.049 0.000 1.239 355 F CB -0.368 38.674 39.000 0.071 0.000 0.991 355 F HN -0.020 nan 8.300 nan 0.000 0.474 356 A N 0.372 123.268 122.820 0.127 0.000 1.933 356 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 356 A C 2.328 179.942 177.584 0.049 0.000 1.175 356 A CA 1.837 53.921 52.037 0.078 0.000 0.628 356 A CB -0.894 18.297 19.000 0.319 0.000 0.814 356 A HN 0.522 nan 8.150 nan 0.000 0.444 357 K N -0.120 120.308 120.400 0.046 0.000 2.026 357 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 357 K C 2.007 178.591 176.600 -0.026 0.000 1.048 357 K CA 1.741 58.056 56.287 0.047 0.000 0.929 357 K CB -0.170 32.302 32.500 -0.046 0.000 0.713 357 K HN 0.461 nan 8.250 nan 0.000 0.439 358 K N 0.357 120.689 120.400 -0.113 0.000 2.031 358 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 358 K C 2.191 178.673 176.600 -0.196 0.000 1.049 358 K CA 1.044 57.248 56.287 -0.137 0.000 0.939 358 K CB -0.069 32.345 32.500 -0.143 0.000 0.717 358 K HN 0.145 nan 8.250 nan 0.000 0.438 359 E N 0.172 120.142 120.200 -0.383 0.000 2.077 359 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 359 E C 1.350 177.836 176.600 -0.189 0.000 0.989 359 E CA 1.533 57.705 56.400 -0.381 0.000 0.800 359 E CB 0.037 29.272 29.700 -0.775 0.000 0.746 359 E HN 0.482 nan 8.360 nan 0.000 0.452 360 G N 0.647 109.364 108.800 -0.138 0.000 2.234 360 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.260 360 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.260 360 G C 0.646 175.495 174.900 -0.085 0.000 0.987 360 G CA 0.514 45.565 45.100 -0.082 0.000 0.625 360 G HN 0.361 nan 8.290 nan 0.000 0.532 361 N N 0.628 119.278 118.700 -0.083 0.000 2.433 361 N HA 0.180 4.919 4.740 -0.003 0.000 0.270 361 N C -0.621 174.855 175.510 -0.056 0.000 1.354 361 N CA 0.227 53.238 53.050 -0.065 0.000 0.889 361 N CB 1.193 39.652 38.487 -0.047 0.000 1.285 361 N HN 0.274 nan 8.380 nan 0.000 0.503 362 T N 1.602 116.130 114.554 -0.043 0.000 2.770 362 T HA 0.287 4.635 4.350 -0.003 0.000 0.283 362 T C -0.242 174.455 174.700 -0.005 0.000 0.988 362 T CA -0.450 61.650 62.100 0.000 0.000 0.957 362 T CB 1.820 70.773 68.868 0.142 0.000 0.930 362 T HN 0.033 nan 8.240 nan 0.000 0.443 363 L N 5.849 127.060 121.223 -0.020 0.000 2.281 363 L HA 0.599 4.937 4.340 -0.003 0.000 0.285 363 L C -0.820 176.067 176.870 0.028 0.000 1.074 363 L CA -0.068 54.764 54.840 -0.012 0.000 0.817 363 L CB 0.446 42.505 42.059 0.001 0.000 1.168 363 L HN 0.407 nan 8.230 nan 0.000 0.434 364 V N 6.953 126.916 119.914 0.081 0.000 2.495 364 V HA 0.533 4.651 4.120 -0.003 0.000 0.298 364 V C -0.011 176.106 176.094 0.039 0.000 1.031 364 V CA -0.450 61.896 62.300 0.077 0.000 0.871 364 V CB 1.688 33.600 31.823 0.148 0.000 0.988 364 V HN 0.651 nan 8.190 nan 0.000 0.432 365 I N 4.353 124.908 120.570 -0.025 0.000 2.498 365 I HA 0.586 4.755 4.170 -0.003 0.000 0.290 365 I C -0.956 175.091 176.117 -0.117 0.000 1.032 365 I CA -0.809 60.451 61.300 -0.067 0.000 1.073 365 I CB 2.358 40.308 38.000 -0.083 0.000 1.251 365 I HN 0.264 nan 8.210 nan 0.000 0.426 366 V N 4.735 124.570 119.914 -0.131 0.000 2.483 366 V HA 0.702 4.820 4.120 -0.003 0.000 0.297 366 V C -0.191 175.782 176.094 -0.203 0.000 1.027 366 V CA -0.210 61.992 62.300 -0.163 0.000 0.855 366 V CB 1.793 33.533 31.823 -0.138 0.000 0.995 366 V HN 0.895 nan 8.190 nan 0.000 0.424 367 T N 2.979 117.388 114.554 -0.242 0.000 2.637 367 T HA 0.854 5.202 4.350 -0.003 0.000 0.303 367 T C -1.348 173.220 174.700 -0.219 0.000 1.288 367 T CA 0.380 62.321 62.100 -0.266 0.000 1.040 367 T CB 1.883 70.502 68.868 -0.414 0.000 1.644 367 T HN 1.072 nan 8.240 nan 0.000 0.480 368 A N 0.362 123.091 122.820 -0.151 0.000 2.435 368 A HA 0.692 5.010 4.320 -0.003 0.000 0.296 368 A C 0.489 178.064 177.584 -0.015 0.000 1.147 368 A CA 0.082 52.048 52.037 -0.118 0.000 0.775 368 A CB 1.239 20.171 19.000 -0.114 0.000 1.340 368 A HN 0.878 nan 8.150 nan 0.000 0.427 369 D N -0.592 119.759 120.400 -0.082 0.000 2.183 369 D HA 0.110 4.748 4.640 -0.003 0.000 0.205 369 D C 0.477 176.651 176.300 -0.210 0.000 0.962 369 D CA 1.934 55.990 54.000 0.094 0.000 0.849 369 D CB -0.300 40.646 40.800 0.245 0.000 0.978 369 D HN 0.790 nan 8.370 nan 0.000 0.488 370 H N -2.379 116.557 119.070 -0.223 0.000 2.932 370 H HA 0.740 5.294 4.556 -0.003 0.000 0.307 370 H C -1.114 174.074 175.328 -0.233 0.000 1.391 370 H CA -0.890 54.783 56.048 -0.624 0.000 1.130 370 H CB 0.746 30.321 29.762 -0.312 0.000 1.836 370 H HN 0.092 nan 8.280 nan 0.000 0.522 371 A N 0.040 122.915 122.820 0.092 0.000 2.240 371 A HA 0.548 4.866 4.320 -0.003 0.000 0.292 371 A C -0.467 177.251 177.584 0.223 0.000 1.121 371 A CA -0.166 51.978 52.037 0.178 0.000 0.851 371 A CB 0.461 19.586 19.000 0.209 0.000 1.167 371 A HN 0.775 nan 8.150 nan 0.000 0.503 372 H N -2.649 116.498 119.070 0.128 0.000 3.220 372 H HA 0.626 5.180 4.556 -0.003 0.000 0.299 372 H C 1.043 176.408 175.328 0.061 0.000 1.604 372 H CA 0.206 56.309 56.048 0.092 0.000 1.260 372 H CB 1.727 31.518 29.762 0.048 0.000 1.846 372 H HN 0.597 nan 8.280 nan 0.000 0.632 373 A N 0.227 123.313 122.820 0.443 0.000 1.935 373 A HA 0.010 4.328 4.320 -0.003 0.000 0.214 373 A C 0.817 178.428 177.584 0.045 0.000 1.178 373 A CA 0.886 53.072 52.037 0.248 0.000 0.640 373 A CB -0.649 18.571 19.000 0.366 0.000 0.825 373 A HN 0.547 nan 8.150 nan 0.000 0.447 374 S N 0.426 116.087 115.700 -0.065 0.000 2.546 374 S HA 0.315 4.783 4.470 -0.003 0.000 0.290 374 S C -0.284 174.194 174.600 -0.202 0.000 1.290 374 S CA -0.171 57.801 58.200 -0.379 0.000 1.069 374 S CB 0.364 63.334 63.200 -0.383 0.000 0.846 374 S HN 0.514 nan 8.310 nan 0.000 0.495 375 Q N 1.718 121.372 119.800 -0.242 0.000 2.413 375 Q HA 0.555 4.893 4.340 -0.003 0.000 0.276 375 Q C -0.983 174.955 176.000 -0.104 0.000 1.099 375 Q CA -0.722 55.013 55.803 -0.113 0.000 0.814 375 Q CB 2.245 30.942 28.738 -0.069 0.000 1.379 375 Q HN 0.747 nan 8.270 nan 0.000 0.436 376 I N 2.441 122.983 120.570 -0.047 0.000 2.321 376 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 376 I C -0.150 175.959 176.117 -0.014 0.000 0.998 376 I CA -0.687 60.599 61.300 -0.022 0.000 1.227 376 I CB 1.029 39.031 38.000 0.002 0.000 1.368 376 I HN 0.315 nan 8.210 nan 0.000 0.466 377 V N 3.052 122.959 119.914 -0.012 0.000 3.126 377 V HA 0.845 4.963 4.120 -0.003 0.000 0.314 377 V C 0.336 176.428 176.094 -0.002 0.000 1.138 377 V CA -1.160 61.137 62.300 -0.006 0.000 1.034 377 V CB 1.512 33.330 31.823 -0.008 0.000 1.075 377 V HN 0.745 nan 8.190 nan 0.000 0.442 378 A N 1.635 124.453 122.820 -0.003 0.000 2.561 378 A HA 0.410 4.728 4.320 -0.003 0.000 0.234 378 A C -1.233 176.346 177.584 -0.008 0.000 1.055 378 A CA -0.095 51.939 52.037 -0.005 0.000 0.756 378 A CB -0.635 18.360 19.000 -0.007 0.000 0.986 378 A HN 0.865 nan 8.150 nan 0.000 0.505 379 P HA -0.157 nan 4.420 nan 0.000 0.216 379 P C 0.472 177.758 177.300 -0.023 0.000 1.150 379 P CA 1.706 64.800 63.100 -0.009 0.000 0.843 379 P CB 0.030 31.727 31.700 -0.006 0.000 0.787 380 D N -2.344 118.038 120.400 -0.029 0.000 2.370 380 D HA 0.000 4.638 4.640 -0.003 0.000 0.230 380 D C -0.196 176.068 176.300 -0.061 0.000 1.143 380 D CA 0.081 54.053 54.000 -0.047 0.000 0.834 380 D CB -1.249 39.527 40.800 -0.040 0.000 0.944 380 D HN -0.005 nan 8.370 nan 0.000 0.504 381 T N 0.910 115.434 114.554 -0.050 0.000 2.916 381 T HA 0.057 4.405 4.350 -0.003 0.000 0.303 381 T C 0.211 174.856 174.700 -0.091 0.000 1.025 381 T CA 0.029 62.100 62.100 -0.048 0.000 1.142 381 T CB 1.139 69.994 68.868 -0.022 0.000 0.947 381 T HN 0.037 nan 8.240 nan 0.000 0.544 382 K N 2.234 122.579 120.400 -0.092 0.000 2.414 382 K HA 0.582 4.900 4.320 -0.003 0.000 0.251 382 K C -0.634 175.974 176.600 0.013 0.000 1.037 382 K CA -0.409 55.785 56.287 -0.154 0.000 0.980 382 K CB 0.728 33.124 32.500 -0.174 0.000 1.280 382 K HN 0.712 nan 8.250 nan 0.000 0.451 383 A N 3.427 126.287 122.820 0.067 0.000 2.337 383 A HA 0.546 4.864 4.320 -0.003 0.000 0.331 383 A C -1.880 175.824 177.584 0.201 0.000 1.137 383 A CA -1.353 50.754 52.037 0.116 0.000 0.807 383 A CB 0.693 19.744 19.000 0.084 0.000 1.250 383 A HN 0.555 nan 8.150 nan 0.000 0.468 384 P HA 0.025 nan 4.420 nan 0.000 0.229 384 P C 0.893 178.371 177.300 0.298 0.000 1.160 384 P CA 1.383 64.648 63.100 0.277 0.000 0.777 384 P CB 0.309 32.108 31.700 0.164 0.000 0.814 385 G N 0.260 109.203 108.800 0.237 0.000 2.945 385 G HA2 0.525 4.483 3.960 -0.003 0.000 0.156 385 G HA3 0.525 4.483 3.960 -0.003 0.000 0.156 385 G C -0.651 174.405 174.900 0.261 0.000 1.375 385 G CA -0.639 44.599 45.100 0.229 0.000 1.039 385 G HN 0.046 nan 8.290 nan 0.000 0.586 386 L N 1.138 122.502 121.223 0.235 0.000 2.289 386 L HA 0.536 4.874 4.340 -0.003 0.000 0.285 386 L C 0.304 177.324 176.870 0.249 0.000 1.049 386 L CA -0.594 54.380 54.840 0.222 0.000 0.804 386 L CB 1.664 43.829 42.059 0.177 0.000 1.195 386 L HN 0.688 nan 8.230 nan 0.000 0.428 387 T N 0.154 114.816 114.554 0.180 0.000 2.887 387 T HA 0.656 5.004 4.350 -0.003 0.000 0.292 387 T C -0.907 173.873 174.700 0.134 0.000 1.087 387 T CA -0.873 61.320 62.100 0.156 0.000 1.009 387 T CB 2.599 71.518 68.868 0.085 0.000 1.203 387 T HN 0.613 nan 8.240 nan 0.000 0.518 388 Q N -0.293 119.579 119.800 0.119 0.000 2.438 388 Q HA 0.592 4.930 4.340 -0.003 0.000 0.272 388 Q C -2.058 173.990 176.000 0.080 0.000 0.994 388 Q CA -0.935 54.926 55.803 0.097 0.000 0.887 388 Q CB 2.043 30.850 28.738 0.115 0.000 1.432 388 Q HN 1.180 nan 8.270 nan 0.000 0.392 389 A N 3.790 126.648 122.820 0.064 0.000 2.290 389 A HA 0.753 5.071 4.320 -0.003 0.000 0.310 389 A C -1.227 176.407 177.584 0.083 0.000 1.202 389 A CA -0.394 51.680 52.037 0.061 0.000 0.837 389 A CB 0.422 19.445 19.000 0.040 0.000 1.139 389 A HN 0.606 nan 8.150 nan 0.000 0.509 390 L N 1.811 123.101 121.223 0.113 0.000 2.341 390 L HA 0.399 4.737 4.340 -0.003 0.000 0.267 390 L C -0.085 176.883 176.870 0.164 0.000 1.009 390 L CA -0.539 54.407 54.840 0.177 0.000 0.819 390 L CB 2.091 44.310 42.059 0.267 0.000 1.323 390 L HN 0.746 nan 8.230 nan 0.000 0.425 391 N N 0.334 119.131 118.700 0.161 0.000 2.420 391 N HA 0.323 5.061 4.740 -0.003 0.000 0.249 391 N C -0.355 175.086 175.510 -0.115 0.000 1.033 391 N CA -0.365 52.704 53.050 0.032 0.000 0.944 391 N CB 0.999 39.489 38.487 0.005 0.000 1.113 391 N HN 0.701 nan 8.380 nan 0.000 0.502 392 T N -1.029 113.432 114.554 -0.155 0.000 2.824 392 T HA 0.164 4.512 4.350 -0.003 0.000 0.277 392 T C 1.243 175.739 174.700 -0.340 0.000 0.975 392 T CA -0.617 61.270 62.100 -0.355 0.000 0.966 392 T CB 1.251 70.032 68.868 -0.145 0.000 1.054 392 T HN 0.373 nan 8.240 nan 0.000 0.533 393 K N -0.055 120.124 120.400 -0.369 0.000 2.281 393 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 393 K C 1.260 177.775 176.600 -0.142 0.000 1.046 393 K CA 1.516 57.661 56.287 -0.236 0.000 0.938 393 K CB -0.377 32.011 32.500 -0.187 0.000 0.737 393 K HN 0.567 nan 8.250 nan 0.000 0.458 394 D N -0.410 119.918 120.400 -0.120 0.000 2.363 394 D HA 0.037 4.676 4.640 -0.003 0.000 0.220 394 D C 0.856 177.115 176.300 -0.068 0.000 0.994 394 D CA 1.095 55.048 54.000 -0.078 0.000 0.890 394 D CB 0.341 41.106 40.800 -0.058 0.000 0.906 394 D HN 0.480 nan 8.370 nan 0.000 0.530 395 G N 0.407 109.158 108.800 -0.082 0.000 2.136 395 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.242 395 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.242 395 G C 0.349 175.222 174.900 -0.046 0.000 0.989 395 G CA 0.344 45.407 45.100 -0.063 0.000 0.682 395 G HN 0.643 nan 8.290 nan 0.000 0.522 396 A N -1.457 121.336 122.820 -0.044 0.000 2.387 396 A HA 0.961 5.279 4.320 -0.003 0.000 0.303 396 A C 0.054 177.630 177.584 -0.013 0.000 1.145 396 A CA 0.015 52.037 52.037 -0.024 0.000 0.801 396 A CB 2.086 21.074 19.000 -0.020 0.000 1.342 396 A HN 1.731 nan 8.150 nan 0.000 0.440 397 V N 1.188 121.103 119.914 0.001 0.000 2.472 397 V HA 0.718 4.836 4.120 -0.003 0.000 0.290 397 V C -0.284 175.828 176.094 0.030 0.000 1.037 397 V CA -0.588 61.724 62.300 0.020 0.000 0.908 397 V CB 1.133 32.967 31.823 0.018 0.000 0.985 397 V HN 0.957 nan 8.190 nan 0.000 0.454 398 M N 6.492 126.126 119.600 0.057 0.000 2.456 398 M HA 0.672 5.150 4.480 -0.003 0.000 0.324 398 M C -1.711 174.626 176.300 0.062 0.000 1.124 398 M CA -0.569 54.768 55.300 0.060 0.000 0.959 398 M CB 1.931 34.585 32.600 0.090 0.000 1.692 398 M HN 0.548 nan 8.290 nan 0.000 0.444 399 V N 5.652 125.591 119.914 0.041 0.000 2.459 399 V HA 0.511 4.629 4.120 -0.003 0.000 0.295 399 V C -0.363 175.745 176.094 0.023 0.000 1.029 399 V CA -0.540 61.782 62.300 0.036 0.000 0.874 399 V CB 1.863 33.697 31.823 0.019 0.000 0.985 399 V HN 0.944 nan 8.190 nan 0.000 0.438 400 M N 3.327 122.945 119.600 0.031 0.000 2.436 400 M HA 0.546 5.024 4.480 -0.003 0.000 0.331 400 M C -0.326 175.946 176.300 -0.047 0.000 1.135 400 M CA -0.139 55.142 55.300 -0.032 0.000 0.987 400 M CB 2.171 34.768 32.600 -0.004 0.000 1.687 400 M HN 0.673 nan 8.290 nan 0.000 0.445 401 S N 2.090 117.677 115.700 -0.188 0.000 2.521 401 S HA 0.676 5.145 4.470 -0.003 0.000 0.295 401 S C -1.884 172.516 174.600 -0.334 0.000 1.098 401 S CA -0.499 57.628 58.200 -0.122 0.000 0.999 401 S CB 0.829 64.007 63.200 -0.036 0.000 1.034 401 S HN 0.544 nan 8.310 nan 0.000 0.483 402 Y N 2.221 122.559 120.300 0.064 0.000 2.526 402 Y HA 0.510 5.058 4.550 -0.003 0.000 0.328 402 Y C 0.916 176.865 175.900 0.082 0.000 0.995 402 Y CA -0.771 57.372 58.100 0.073 0.000 1.304 402 Y CB 1.788 40.289 38.460 0.069 0.000 1.096 402 Y HN 0.841 nan 8.280 nan 0.000 0.499 403 G N 1.497 110.392 108.800 0.159 0.000 4.144 403 G HA2 0.018 3.976 3.960 -0.003 0.000 0.297 403 G HA3 0.018 3.976 3.960 -0.003 0.000 0.297 403 G C 0.231 175.201 174.900 0.117 0.000 1.090 403 G CA -0.391 44.791 45.100 0.137 0.000 0.870 403 G HN 0.568 nan 8.290 nan 0.000 0.532 404 N N -0.960 117.821 118.700 0.134 0.000 2.197 404 N HA 0.188 4.926 4.740 -0.003 0.000 0.228 404 N C -0.204 175.369 175.510 0.105 0.000 1.212 404 N CA -0.369 52.746 53.050 0.108 0.000 0.883 404 N CB 0.953 39.501 38.487 0.102 0.000 1.107 404 N HN 0.009 nan 8.380 nan 0.000 0.519 405 S N -0.606 115.161 115.700 0.112 0.000 2.543 405 S HA 0.313 4.781 4.470 -0.003 0.000 0.271 405 S C -0.408 174.237 174.600 0.075 0.000 1.148 405 S CA -0.531 57.724 58.200 0.091 0.000 0.914 405 S CB 1.308 64.571 63.200 0.106 0.000 1.096 405 S HN 0.176 nan 8.310 nan 0.000 0.471 406 E N 1.347 121.577 120.200 0.051 0.000 2.474 406 E HA 0.120 4.468 4.350 -0.003 0.000 0.194 406 E C 0.012 176.627 176.600 0.025 0.000 1.041 406 E CA 0.142 56.561 56.400 0.032 0.000 0.874 406 E CB 0.368 30.079 29.700 0.018 0.000 0.914 406 E HN 0.506 nan 8.360 nan 0.000 0.498 407 E N 0.742 120.962 120.200 0.033 0.000 2.602 407 E HA -0.020 4.328 4.350 -0.003 0.000 0.255 407 E C 0.736 177.353 176.600 0.028 0.000 1.268 407 E CA 0.077 56.491 56.400 0.024 0.000 1.007 407 E CB 0.493 30.207 29.700 0.023 0.000 1.208 407 E HN 0.049 nan 8.360 nan 0.000 0.584 408 D N -1.010 119.400 120.400 0.018 0.000 2.347 408 D HA -0.059 4.580 4.640 -0.003 0.000 0.215 408 D C 0.041 176.359 176.300 0.029 0.000 0.976 408 D CA 0.373 54.382 54.000 0.015 0.000 0.884 408 D CB 0.290 41.091 40.800 0.002 0.000 0.915 408 D HN 0.008 nan 8.370 nan 0.000 0.526 409 S N 0.501 116.230 115.700 0.049 0.000 2.519 409 S HA 0.151 4.619 4.470 -0.003 0.000 0.309 409 S C -0.539 174.170 174.600 0.181 0.000 1.100 409 S CA -0.738 57.521 58.200 0.098 0.000 1.059 409 S CB 1.456 64.669 63.200 0.022 0.000 1.008 409 S HN -0.056 nan 8.310 nan 0.000 0.478 410 Q N 2.925 122.881 119.800 0.260 0.000 2.332 410 Q HA 0.233 4.571 4.340 -0.003 0.000 0.263 410 Q C 0.069 176.304 176.000 0.393 0.000 0.979 410 Q CA 0.049 56.025 55.803 0.290 0.000 0.885 410 Q CB 0.472 29.392 28.738 0.302 0.000 1.218 410 Q HN 0.614 nan 8.270 nan 0.000 0.405 411 E N 2.360 122.707 120.200 0.244 0.000 2.354 411 E HA 0.015 4.363 4.350 -0.003 0.000 0.269 411 E C 0.472 177.066 176.600 -0.009 0.000 1.036 411 E CA -0.203 56.289 56.400 0.154 0.000 0.876 411 E CB 0.691 30.445 29.700 0.089 0.000 1.009 411 E HN 0.452 nan 8.360 nan 0.000 0.416 412 Q N 0.963 120.625 119.800 -0.231 0.000 2.407 412 Q HA 0.295 4.633 4.340 -0.003 0.000 0.214 412 Q C 0.017 175.920 176.000 -0.161 0.000 1.043 412 Q CA -0.310 55.164 55.803 -0.547 0.000 0.983 412 Q CB 0.376 28.677 28.738 -0.729 0.000 1.211 412 Q HN 0.536 nan 8.270 nan 0.000 0.564 413 T N -4.958 109.563 114.554 -0.056 0.000 2.888 413 T HA 0.634 4.982 4.350 -0.003 0.000 0.288 413 T C 0.476 175.284 174.700 0.180 0.000 1.063 413 T CA -0.416 61.725 62.100 0.069 0.000 1.010 413 T CB 1.501 70.424 68.868 0.091 0.000 1.214 413 T HN 0.639 nan 8.240 nan 0.000 0.533 414 G N -0.020 108.901 108.800 0.201 0.000 3.393 414 G HA2 0.309 4.268 3.960 -0.003 0.000 0.255 414 G HA3 0.309 4.268 3.960 -0.003 0.000 0.255 414 G C 0.443 175.479 174.900 0.227 0.000 1.097 414 G CA -0.103 45.166 45.100 0.282 0.000 0.780 414 G HN 0.862 nan 8.290 nan 0.000 0.540 415 S N 0.920 116.754 115.700 0.224 0.000 2.560 415 S HA 0.193 4.661 4.470 -0.003 0.000 0.284 415 S C 0.977 175.719 174.600 0.237 0.000 1.327 415 S CA -0.513 57.790 58.200 0.171 0.000 1.055 415 S CB 0.392 63.685 63.200 0.154 0.000 0.868 415 S HN 0.614 nan 8.310 nan 0.000 0.506 416 Q N 2.842 122.720 119.800 0.130 0.000 2.479 416 Q HA 0.371 4.709 4.340 -0.003 0.000 0.267 416 Q C -0.427 175.739 176.000 0.277 0.000 1.071 416 Q CA -0.256 55.659 55.803 0.185 0.000 0.935 416 Q CB 0.077 28.896 28.738 0.136 0.000 1.295 416 Q HN 0.578 nan 8.270 nan 0.000 0.476 417 L N -2.403 119.027 121.223 0.346 0.000 2.491 417 L HA 0.583 4.921 4.340 -0.003 0.000 0.254 417 L C -0.486 176.464 176.870 0.132 0.000 1.048 417 L CA -1.411 53.568 54.840 0.231 0.000 0.855 417 L CB 1.474 43.672 42.059 0.231 0.000 1.466 417 L HN 0.750 nan 8.230 nan 0.000 0.409 418 R N 0.900 121.424 120.500 0.041 0.000 2.585 418 R HA 0.498 4.836 4.340 -0.003 0.000 0.275 418 R C -1.020 175.172 176.300 -0.180 0.000 1.018 418 R CA 0.138 56.214 56.100 -0.040 0.000 1.072 418 R CB 0.272 30.558 30.300 -0.024 0.000 0.953 418 R HN 0.852 nan 8.270 nan 0.000 0.419 419 I N 3.037 123.473 120.570 -0.223 0.000 2.533 419 I HA 0.570 4.738 4.170 -0.003 0.000 0.290 419 I C -1.506 174.514 176.117 -0.161 0.000 1.056 419 I CA -0.454 60.645 61.300 -0.335 0.000 1.057 419 I CB 1.960 39.612 38.000 -0.580 0.000 1.240 419 I HN 0.817 nan 8.210 nan 0.000 0.423 420 A N 5.651 128.392 122.820 -0.131 0.000 2.435 420 A HA 1.008 5.326 4.320 -0.003 0.000 0.304 420 A C -1.261 176.299 177.584 -0.040 0.000 1.064 420 A CA -0.162 51.840 52.037 -0.059 0.000 0.727 420 A CB 1.788 20.764 19.000 -0.041 0.000 1.284 420 A HN 1.109 nan 8.150 nan 0.000 0.415 421 A N 0.145 122.971 122.820 0.010 0.000 2.593 421 A HA 0.849 5.167 4.320 -0.003 0.000 0.290 421 A C -1.729 175.930 177.584 0.125 0.000 1.126 421 A CA -0.442 51.620 52.037 0.041 0.000 0.695 421 A CB 1.270 20.279 19.000 0.014 0.000 1.290 421 A HN 2.043 nan 8.150 nan 0.000 0.414 422 Y N -0.256 120.036 120.300 -0.014 0.000 2.482 422 Y HA 0.582 5.130 4.550 -0.003 0.000 0.334 422 Y C 0.090 175.987 175.900 -0.005 0.000 1.091 422 Y CA 0.495 58.590 58.100 -0.007 0.000 1.027 422 Y CB 1.470 39.927 38.460 -0.005 0.000 1.306 422 Y HN 2.407 nan 8.280 nan 0.000 0.446 423 G N 4.164 112.462 108.800 -0.837 0.000 2.422 423 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.607 423 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.607 423 G C -3.240 171.475 174.900 -0.308 0.000 1.270 423 G CA -1.006 43.708 45.100 -0.643 0.000 0.992 423 G HN 0.541 nan 8.290 nan 0.000 0.499 424 P HA 0.291 nan 4.420 nan 0.000 0.264 424 P C 0.336 177.606 177.300 -0.051 0.000 1.193 424 P CA 0.895 63.904 63.100 -0.152 0.000 0.763 424 P CB 0.083 31.754 31.700 -0.049 0.000 0.810 425 H N 0.748 119.777 119.070 -0.070 0.000 3.415 425 H HA -0.217 4.337 4.556 -0.003 0.000 0.213 425 H C 1.331 176.639 175.328 -0.034 0.000 1.091 425 H CA 1.005 57.028 56.048 -0.042 0.000 1.182 425 H CB -1.749 27.995 29.762 -0.031 0.000 1.160 425 H HN 0.557 nan 8.280 nan 0.000 0.319 426 A N 0.922 123.744 122.820 0.003 0.000 2.019 426 A HA 0.125 4.443 4.320 -0.003 0.000 0.219 426 A C 2.563 180.155 177.584 0.013 0.000 1.164 426 A CA 1.885 53.924 52.037 0.003 0.000 0.644 426 A CB -0.559 18.421 19.000 -0.034 0.000 0.805 426 A HN 0.575 nan 8.150 nan 0.000 0.449 427 A N 0.590 123.409 122.820 -0.001 0.000 2.032 427 A HA -0.208 4.110 4.320 -0.003 0.000 0.221 427 A C 1.665 179.271 177.584 0.037 0.000 1.165 427 A CA 1.582 53.625 52.037 0.010 0.000 0.645 427 A CB -0.635 18.361 19.000 -0.006 0.000 0.807 427 A HN 0.589 nan 8.150 nan 0.000 0.453 428 N N 0.045 118.781 118.700 0.060 0.000 2.571 428 N HA -0.071 4.667 4.740 -0.003 0.000 0.189 428 N C 1.331 176.887 175.510 0.076 0.000 1.154 428 N CA 1.391 54.488 53.050 0.078 0.000 0.907 428 N CB 0.168 38.719 38.487 0.106 0.000 0.977 428 N HN 0.612 nan 8.380 nan 0.000 0.449 429 V N -2.857 117.089 119.914 0.053 0.000 3.621 429 V HA 0.231 4.349 4.120 -0.003 0.000 0.285 429 V C 0.712 176.827 176.094 0.035 0.000 1.346 429 V CA -0.170 62.155 62.300 0.041 0.000 1.104 429 V CB -0.144 31.678 31.823 -0.001 0.000 0.913 429 V HN -0.241 nan 8.190 nan 0.000 0.432 430 V N 2.511 122.449 119.914 0.039 0.000 2.732 430 V HA 0.775 4.893 4.120 -0.003 0.000 0.297 430 V C 1.281 177.404 176.094 0.048 0.000 1.060 430 V CA 0.789 63.111 62.300 0.036 0.000 1.038 430 V CB -0.026 31.815 31.823 0.030 0.000 1.003 430 V HN 1.031 nan 8.190 nan 0.000 0.481 431 G N 3.193 112.021 108.800 0.047 0.000 2.584 431 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.229 431 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.229 431 G C -0.839 174.104 174.900 0.073 0.000 1.320 431 G CA -0.008 45.124 45.100 0.054 0.000 0.891 431 G HN 1.123 nan 8.290 nan 0.000 0.573 432 L N 1.665 122.934 121.223 0.078 0.000 2.276 432 L HA 0.742 5.080 4.340 -0.003 0.000 0.286 432 L C 1.093 178.033 176.870 0.116 0.000 1.061 432 L CA 1.050 55.950 54.840 0.100 0.000 0.807 432 L CB 1.127 43.238 42.059 0.086 0.000 1.177 432 L HN 1.503 nan 8.230 nan 0.000 0.429 433 T N 0.282 114.933 114.554 0.162 0.000 2.831 433 T HA 0.594 4.942 4.350 -0.003 0.000 0.287 433 T C -0.953 173.863 174.700 0.193 0.000 1.070 433 T CA -0.832 61.372 62.100 0.174 0.000 1.010 433 T CB 1.435 70.422 68.868 0.197 0.000 1.264 433 T HN 0.580 nan 8.240 nan 0.000 0.532 434 D N -1.167 119.324 120.400 0.151 0.000 2.340 434 D HA 0.314 4.952 4.640 -0.003 0.000 0.240 434 D C 1.176 177.487 176.300 0.019 0.000 1.001 434 D CA -0.653 53.376 54.000 0.047 0.000 0.888 434 D CB 2.155 42.964 40.800 0.015 0.000 1.310 434 D HN 0.670 nan 8.370 nan 0.000 0.474 435 Q N 0.407 120.053 119.800 -0.258 0.000 2.197 435 Q HA -0.189 4.149 4.340 -0.003 0.000 0.207 435 Q C 1.521 177.584 176.000 0.106 0.000 0.984 435 Q CA 2.232 57.888 55.803 -0.245 0.000 0.869 435 Q CB -0.019 28.502 28.738 -0.361 0.000 0.906 435 Q HN 0.741 nan 8.270 nan 0.000 0.426 436 T N -2.149 112.443 114.554 0.064 0.000 2.951 436 T HA -0.116 4.232 4.350 -0.003 0.000 0.268 436 T C 1.269 176.186 174.700 0.362 0.000 1.073 436 T CA 1.126 63.334 62.100 0.179 0.000 1.134 436 T CB -0.216 68.711 68.868 0.098 0.000 0.884 436 T HN 0.237 nan 8.240 nan 0.000 0.479 437 D N 1.077 121.646 120.400 0.281 0.000 2.182 437 D HA -0.054 4.584 4.640 -0.003 0.000 0.201 437 D C 1.971 178.478 176.300 0.344 0.000 0.986 437 D CA 0.703 54.893 54.000 0.316 0.000 0.847 437 D CB -0.198 40.729 40.800 0.212 0.000 0.942 437 D HN 0.274 nan 8.370 nan 0.000 0.467 438 L N 0.532 121.957 121.223 0.337 0.000 2.042 438 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 438 L C 2.068 179.099 176.870 0.267 0.000 1.076 438 L CA 1.345 56.364 54.840 0.299 0.000 0.749 438 L CB -0.912 41.362 42.059 0.358 0.000 0.893 438 L HN -0.048 nan 8.230 nan 0.000 0.432 439 F N -0.746 119.303 119.950 0.165 0.000 2.069 439 F HA -0.308 4.217 4.527 -0.003 0.000 0.298 439 F C 2.159 177.873 175.800 -0.142 0.000 1.113 439 F CA 1.878 59.872 58.000 -0.011 0.000 1.214 439 F CB -0.687 38.227 39.000 -0.142 0.000 0.978 439 F HN 0.148 nan 8.300 nan 0.000 0.474 440 Y N 0.355 120.731 120.300 0.127 0.000 2.274 440 Y HA -0.204 4.344 4.550 -0.003 0.000 0.290 440 Y C 2.689 178.532 175.900 -0.094 0.000 1.145 440 Y CA 1.843 59.932 58.100 -0.019 0.000 1.203 440 Y CB -1.313 37.220 38.460 0.120 0.000 0.984 440 Y HN 0.056 nan 8.280 nan 0.000 0.533 441 T N -0.033 114.572 114.554 0.085 0.000 2.737 441 T HA -0.190 4.158 4.350 -0.003 0.000 0.265 441 T C 1.953 176.602 174.700 -0.085 0.000 1.038 441 T CA 1.618 63.733 62.100 0.025 0.000 1.144 441 T CB -0.297 68.621 68.868 0.082 0.000 0.866 441 T HN 0.281 nan 8.240 nan 0.000 0.434 442 M N 0.639 120.180 119.600 -0.099 0.000 2.132 442 M HA -0.062 4.416 4.480 -0.003 0.000 0.263 442 M C 2.445 178.605 176.300 -0.233 0.000 1.065 442 M CA 1.502 56.730 55.300 -0.120 0.000 1.122 442 M CB -0.379 32.195 32.600 -0.043 0.000 1.365 442 M HN 0.109 nan 8.290 nan 0.000 0.411 443 K N 0.667 120.821 120.400 -0.411 0.000 2.032 443 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 443 K C 1.965 178.405 176.600 -0.266 0.000 1.048 443 K CA 1.627 57.653 56.287 -0.434 0.000 0.927 443 K CB -0.080 32.000 32.500 -0.701 0.000 0.712 443 K HN 0.278 nan 8.250 nan 0.000 0.441 444 A N 0.862 123.543 122.820 -0.233 0.000 1.897 444 A HA -0.025 4.293 4.320 -0.003 0.000 0.215 444 A C 2.317 179.690 177.584 -0.352 0.000 1.181 444 A CA 1.621 53.530 52.037 -0.213 0.000 0.620 444 A CB -0.792 18.115 19.000 -0.155 0.000 0.821 444 A HN 0.466 nan 8.150 nan 0.000 0.443 445 A N -0.756 121.790 122.820 -0.457 0.000 1.908 445 A HA -0.083 4.235 4.320 -0.003 0.000 0.218 445 A C 1.891 179.336 177.584 -0.232 0.000 1.181 445 A CA 1.805 53.503 52.037 -0.565 0.000 0.627 445 A CB -0.461 18.375 19.000 -0.273 0.000 0.818 445 A HN 0.414 nan 8.150 nan 0.000 0.445 446 L N -1.122 120.002 121.223 -0.165 0.000 2.554 446 L HA 0.202 4.540 4.340 -0.003 0.000 0.226 446 L C 1.812 178.629 176.870 -0.087 0.000 1.137 446 L CA 1.173 55.955 54.840 -0.097 0.000 0.863 446 L CB -0.925 41.085 42.059 -0.081 0.000 0.985 446 L HN 0.705 nan 8.230 nan 0.000 0.451 447 G N -0.619 108.114 108.800 -0.111 0.000 2.153 447 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.252 447 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.252 447 G C 0.222 175.083 174.900 -0.065 0.000 0.994 447 G CA 0.144 45.200 45.100 -0.074 0.000 0.698 447 G HN 0.171 nan 8.290 nan 0.000 0.521 448 L N 0.560 121.729 121.223 -0.090 0.000 2.534 448 L HA 0.413 4.752 4.340 -0.003 0.000 0.271 448 L C 0.829 177.663 176.870 -0.061 0.000 1.178 448 L CA 0.731 55.523 54.840 -0.080 0.000 0.907 448 L CB 0.614 42.598 42.059 -0.125 0.000 1.164 448 L HN 0.441 nan 8.230 nan 0.000 0.482 449 K N 0.000 120.382 120.400 -0.030 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 449 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543