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 1ani_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 GNVSTAELQH 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 ASIDHQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT 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 0.000 176.429 176.300 0.215 0.000 1.140 4 M CA 0.000 55.333 55.300 0.055 0.000 0.988 4 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 5 P HA 0.602 nan 4.420 nan 0.000 0.278 5 P C -1.077 176.341 177.300 0.197 0.000 1.258 5 P CA -0.560 62.631 63.100 0.152 0.000 0.811 5 P CB 1.417 33.163 31.700 0.078 0.000 1.063 6 V N -1.115 118.833 119.914 0.056 0.000 2.769 6 V HA 0.352 4.470 4.120 -0.004 0.000 0.312 6 V C -0.066 176.051 176.094 0.039 0.000 1.061 6 V CA -1.256 61.036 62.300 -0.015 0.000 0.931 6 V CB 1.585 33.291 31.823 -0.194 0.000 1.010 6 V HN 0.225 nan 8.190 nan 0.000 0.433 7 L N 3.420 124.692 121.223 0.083 0.000 2.638 7 L HA 0.179 4.517 4.340 -0.004 0.000 0.273 7 L C 1.435 178.361 176.870 0.093 0.000 1.147 7 L CA 0.740 55.627 54.840 0.079 0.000 0.941 7 L CB -0.586 41.550 42.059 0.128 0.000 1.251 7 L HN 0.895 nan 8.230 nan 0.000 0.479 8 E N 2.128 122.329 120.200 0.003 0.000 2.077 8 E HA -0.116 4.232 4.350 -0.004 0.000 0.193 8 E C 0.567 177.114 176.600 -0.088 0.000 0.989 8 E CA 1.090 57.493 56.400 0.006 0.000 0.800 8 E CB 0.058 29.742 29.700 -0.025 0.000 0.746 8 E HN 0.530 nan 8.360 nan 0.000 0.452 9 N N -0.563 117.931 118.700 -0.343 0.000 2.616 9 N HA 0.127 4.864 4.740 -0.004 0.000 0.281 9 N C -1.314 173.703 175.510 -0.822 0.000 1.145 9 N CA -0.309 52.326 53.050 -0.691 0.000 0.919 9 N CB 0.828 39.129 38.487 -0.311 0.000 1.509 9 N HN -0.175 nan 8.380 nan 0.000 0.537 10 R N 1.466 121.059 120.500 -1.512 0.000 2.767 10 R HA 0.442 4.779 4.340 -0.004 0.000 0.377 10 R C -0.348 175.703 176.300 -0.416 0.000 1.151 10 R CA -0.290 55.378 56.100 -0.721 0.000 1.046 10 R CB 0.506 30.571 30.300 -0.391 0.000 1.404 10 R HN 0.531 nan 8.270 nan 0.000 0.580 11 A N 0.434 123.033 122.820 -0.370 0.000 2.269 11 A HA 0.726 5.044 4.320 -0.004 0.000 0.319 11 A C 0.052 177.584 177.584 -0.088 0.000 1.110 11 A CA -0.469 51.503 52.037 -0.109 0.000 0.847 11 A CB 0.661 19.633 19.000 -0.047 0.000 1.161 11 A HN 0.340 nan 8.150 nan 0.000 0.497 12 A N 0.586 123.380 122.820 -0.044 0.000 2.561 12 A HA 0.239 4.557 4.320 -0.004 0.000 0.251 12 A C 0.923 178.478 177.584 -0.047 0.000 1.062 12 A CA -0.051 51.962 52.037 -0.040 0.000 0.761 12 A CB 0.012 18.996 19.000 -0.027 0.000 0.986 12 A HN 0.755 nan 8.150 nan 0.000 0.510 13 Q N 1.672 121.442 119.800 -0.050 0.000 2.291 13 Q HA 0.025 4.362 4.340 -0.004 0.000 0.205 13 Q C 1.115 177.093 176.000 -0.036 0.000 0.970 13 Q CA 1.462 57.235 55.803 -0.049 0.000 0.876 13 Q CB -0.059 28.650 28.738 -0.048 0.000 0.935 13 Q HN 0.975 nan 8.270 nan 0.000 0.455 14 G N -0.408 108.374 108.800 -0.030 0.000 2.894 14 G HA2 0.069 4.027 3.960 -0.004 0.000 0.164 14 G HA3 0.069 4.027 3.960 -0.004 0.000 0.164 14 G C -1.525 173.362 174.900 -0.021 0.000 1.180 14 G CA -0.484 44.601 45.100 -0.024 0.000 0.997 14 G HN 0.056 nan 8.290 nan 0.000 0.572 15 D N 1.514 121.903 120.400 -0.018 0.000 2.344 15 D HA 0.163 4.801 4.640 -0.004 0.000 0.253 15 D C 1.962 178.252 176.300 -0.016 0.000 1.255 15 D CA -0.535 53.455 54.000 -0.016 0.000 0.894 15 D CB 0.323 41.114 40.800 -0.015 0.000 1.067 15 D HN 0.168 nan 8.370 nan 0.000 0.492 16 I N 2.990 123.550 120.570 -0.016 0.000 2.399 16 I HA -0.249 3.919 4.170 -0.004 0.000 0.254 16 I C 2.162 178.272 176.117 -0.012 0.000 1.146 16 I CA 1.271 62.563 61.300 -0.014 0.000 1.412 16 I CB -2.045 35.947 38.000 -0.014 0.000 1.076 16 I HN 0.520 nan 8.210 nan 0.000 0.432 17 T N -1.394 113.153 114.554 -0.012 0.000 3.067 17 T HA 0.344 4.692 4.350 -0.004 0.000 0.261 17 T C 0.906 175.601 174.700 -0.009 0.000 1.110 17 T CA 0.341 62.435 62.100 -0.010 0.000 1.113 17 T CB -0.128 68.735 68.868 -0.010 0.000 0.917 17 T HN 0.288 nan 8.240 nan 0.000 0.499 18 A N 2.041 124.855 122.820 -0.010 0.000 2.282 18 A HA 0.719 5.037 4.320 -0.004 0.000 0.319 18 A C -2.669 174.909 177.584 -0.010 0.000 1.121 18 A CA -2.196 49.835 52.037 -0.010 0.000 0.836 18 A CB 0.296 19.290 19.000 -0.011 0.000 1.146 18 A HN 0.208 nan 8.150 nan 0.000 0.494 19 P HA 0.242 nan 4.420 nan 0.000 0.262 19 P C 1.020 178.313 177.300 -0.011 0.000 1.182 19 P CA 1.979 65.073 63.100 -0.009 0.000 0.761 19 P CB 0.559 32.254 31.700 -0.008 0.000 0.795 20 G N 2.898 111.691 108.800 -0.011 0.000 2.189 20 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.267 20 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.267 20 G C 1.308 176.198 174.900 -0.017 0.000 0.975 20 G CA 0.512 45.604 45.100 -0.014 0.000 0.644 20 G HN 0.735 nan 8.290 nan 0.000 0.537 21 G N 0.311 109.102 108.800 -0.016 0.000 2.422 21 G HA2 0.259 4.217 3.960 -0.004 0.000 0.218 21 G HA3 0.259 4.217 3.960 -0.004 0.000 0.218 21 G C 1.694 176.582 174.900 -0.020 0.000 1.140 21 G CA 1.951 47.040 45.100 -0.018 0.000 0.775 21 G HN 1.587 nan 8.290 nan 0.000 0.545 22 A N -0.027 122.783 122.820 -0.017 0.000 2.275 22 A HA 0.378 4.696 4.320 -0.004 0.000 0.212 22 A C 1.323 178.895 177.584 -0.019 0.000 1.201 22 A CA -0.399 51.628 52.037 -0.017 0.000 0.843 22 A CB -0.034 18.958 19.000 -0.012 0.000 0.873 22 A HN 0.326 nan 8.150 nan 0.000 0.492 23 R N -0.167 120.319 120.500 -0.022 0.000 2.698 23 R HA 0.181 4.519 4.340 -0.004 0.000 0.266 23 R C 0.663 176.940 176.300 -0.038 0.000 1.026 23 R CA 0.205 56.290 56.100 -0.026 0.000 1.102 23 R CB 0.359 30.644 30.300 -0.026 0.000 0.978 23 R HN 0.367 nan 8.270 nan 0.000 0.436 24 R N 1.487 121.962 120.500 -0.041 0.000 2.307 24 R HA 0.200 4.538 4.340 -0.004 0.000 0.200 24 R C 0.154 176.405 176.300 -0.082 0.000 0.893 24 R CA 0.152 56.212 56.100 -0.068 0.000 1.042 24 R CB 0.335 30.604 30.300 -0.052 0.000 1.059 24 R HN 0.374 nan 8.270 nan 0.000 0.530 25 L N 0.585 121.776 121.223 -0.054 0.000 2.360 25 L HA 0.293 4.631 4.340 -0.004 0.000 0.271 25 L C 1.107 177.949 176.870 -0.046 0.000 1.057 25 L CA -0.293 54.517 54.840 -0.050 0.000 0.803 25 L CB 1.774 43.814 42.059 -0.031 0.000 1.207 25 L HN 0.063 nan 8.230 nan 0.000 0.445 26 T N -2.797 111.730 114.554 -0.046 0.000 3.040 26 T HA 0.495 4.842 4.350 -0.004 0.000 0.266 26 T C 0.394 175.077 174.700 -0.029 0.000 1.005 26 T CA 0.120 62.197 62.100 -0.039 0.000 0.906 26 T CB 0.624 69.465 68.868 -0.045 0.000 1.082 26 T HN 0.827 nan 8.240 nan 0.000 0.531 27 G N 0.362 109.147 108.800 -0.026 0.000 2.342 27 G HA2 0.399 4.357 3.960 -0.004 0.000 0.297 27 G HA3 0.399 4.357 3.960 -0.004 0.000 0.297 27 G C -2.175 172.716 174.900 -0.015 0.000 1.313 27 G CA -0.814 44.275 45.100 -0.019 0.000 0.830 27 G HN 0.064 nan 8.290 nan 0.000 0.506 28 D N -0.134 120.260 120.400 -0.011 0.000 2.458 28 D HA 0.219 4.857 4.640 -0.004 0.000 0.243 28 D C 1.156 177.452 176.300 -0.007 0.000 1.146 28 D CA 0.071 54.066 54.000 -0.008 0.000 0.877 28 D CB 1.179 41.975 40.800 -0.006 0.000 1.176 28 D HN 0.240 nan 8.370 nan 0.000 0.461 29 Q N 2.132 121.929 119.800 -0.005 0.000 2.392 29 Q HA 0.003 4.341 4.340 -0.004 0.000 0.203 29 Q C 1.697 177.697 176.000 0.001 0.000 0.917 29 Q CA 0.244 56.046 55.803 -0.002 0.000 0.939 29 Q CB -0.003 28.736 28.738 0.001 0.000 1.063 29 Q HN 0.557 nan 8.270 nan 0.000 0.516 30 T N 1.713 116.267 114.554 -0.000 0.000 2.592 30 T HA -0.262 4.086 4.350 -0.004 0.000 0.267 30 T C 1.878 176.577 174.700 -0.001 0.000 1.060 30 T CA 2.103 64.203 62.100 -0.000 0.000 1.167 30 T CB -0.266 68.601 68.868 -0.002 0.000 0.863 30 T HN 0.448 nan 8.240 nan 0.000 0.431 31 A N 1.464 124.282 122.820 -0.002 0.000 1.877 31 A HA 0.126 4.444 4.320 -0.004 0.000 0.216 31 A C 2.702 180.286 177.584 -0.000 0.000 1.186 31 A CA 2.072 54.107 52.037 -0.003 0.000 0.620 31 A CB -1.240 17.758 19.000 -0.004 0.000 0.822 31 A HN 0.557 nan 8.150 nan 0.000 0.443 32 A N -0.872 121.950 122.820 0.003 0.000 1.902 32 A HA -0.057 4.261 4.320 -0.004 0.000 0.217 32 A C 2.096 179.687 177.584 0.013 0.000 1.181 32 A CA 1.763 53.806 52.037 0.010 0.000 0.623 32 A CB -0.563 18.444 19.000 0.012 0.000 0.818 32 A HN 0.511 nan 8.150 nan 0.000 0.443 33 L N -0.395 120.834 121.223 0.009 0.000 2.141 33 L HA -0.062 4.276 4.340 -0.004 0.000 0.209 33 L C 2.489 179.357 176.870 -0.003 0.000 1.094 33 L CA 1.563 56.407 54.840 0.008 0.000 0.763 33 L CB -0.491 41.573 42.059 0.008 0.000 0.908 33 L HN 0.321 nan 8.230 nan 0.000 0.437 34 R N -0.644 119.853 120.500 -0.006 0.000 2.115 34 R HA -0.119 4.219 4.340 -0.004 0.000 0.230 34 R C 1.300 177.588 176.300 -0.019 0.000 1.111 34 R CA 1.335 57.427 56.100 -0.013 0.000 0.976 34 R CB -0.255 30.038 30.300 -0.012 0.000 0.870 34 R HN 0.394 nan 8.270 nan 0.000 0.445 35 D N -0.509 119.883 120.400 -0.012 0.000 2.363 35 D HA -0.008 4.630 4.640 -0.004 0.000 0.220 35 D C 0.961 177.247 176.300 -0.023 0.000 0.994 35 D CA 0.768 54.758 54.000 -0.015 0.000 0.890 35 D CB 0.312 41.111 40.800 -0.002 0.000 0.906 35 D HN 0.009 nan 8.370 nan 0.000 0.530 36 S N -0.164 115.523 115.700 -0.021 0.000 2.556 36 S HA 0.111 4.578 4.470 -0.004 0.000 0.216 36 S C 0.423 174.977 174.600 -0.075 0.000 0.970 36 S CA -0.308 57.871 58.200 -0.036 0.000 0.912 36 S CB 0.710 63.915 63.200 0.008 0.000 0.790 36 S HN 0.040 nan 8.310 nan 0.000 0.504 37 L N 1.940 123.122 121.223 -0.067 0.000 2.264 37 L HA 0.597 4.934 4.340 -0.004 0.000 0.289 37 L C 0.063 176.868 176.870 -0.107 0.000 1.044 37 L CA 0.039 54.829 54.840 -0.083 0.000 0.807 37 L CB 1.246 43.269 42.059 -0.059 0.000 1.192 37 L HN -0.020 nan 8.230 nan 0.000 0.425 38 S N 1.416 117.026 115.700 -0.150 0.000 2.533 38 S HA 0.451 4.919 4.470 -0.004 0.000 0.271 38 S C -0.334 174.093 174.600 -0.289 0.000 1.143 38 S CA -0.617 57.478 58.200 -0.174 0.000 0.891 38 S CB 1.181 64.285 63.200 -0.159 0.000 1.105 38 S HN 0.724 nan 8.310 nan 0.000 0.468 39 D N 2.696 122.918 120.400 -0.297 0.000 2.433 39 D HA 0.071 4.709 4.640 -0.004 0.000 0.211 39 D C 0.477 176.578 176.300 -0.331 0.000 1.114 39 D CA -0.313 53.381 54.000 -0.510 0.000 0.837 39 D CB 0.089 40.706 40.800 -0.304 0.000 0.984 39 D HN 0.588 nan 8.370 nan 0.000 0.505 40 K N 1.458 121.768 120.400 -0.150 0.000 2.336 40 K HA 0.181 4.499 4.320 -0.004 0.000 0.262 40 K C -2.570 174.091 176.600 0.103 0.000 0.992 40 K CA -1.058 55.219 56.287 -0.016 0.000 0.927 40 K CB -0.195 32.288 32.500 -0.028 0.000 0.956 40 K HN -0.220 nan 8.250 nan 0.000 0.495 41 P HA -0.036 nan 4.420 nan 0.000 0.267 41 P C -1.129 176.213 177.300 0.069 0.000 1.201 41 P CA 0.180 63.345 63.100 0.108 0.000 0.775 41 P CB 0.508 32.231 31.700 0.038 0.000 0.854 42 A N 2.539 125.383 122.820 0.039 0.000 2.290 42 A HA 0.245 4.563 4.320 -0.004 0.000 0.310 42 A C 1.199 178.760 177.584 -0.038 0.000 1.202 42 A CA -0.390 51.646 52.037 -0.002 0.000 0.837 42 A CB 0.291 19.281 19.000 -0.017 0.000 1.139 42 A HN 0.587 nan 8.150 nan 0.000 0.509 43 K N 1.509 121.879 120.400 -0.051 0.000 2.211 43 K HA 0.023 4.341 4.320 -0.004 0.000 0.201 43 K C -0.103 176.423 176.600 -0.123 0.000 1.052 43 K CA 0.764 57.018 56.287 -0.055 0.000 0.973 43 K CB 0.022 32.504 32.500 -0.030 0.000 0.766 43 K HN 0.815 nan 8.250 nan 0.000 0.466 44 N N -0.079 118.498 118.700 -0.205 0.000 2.455 44 N HA 0.380 5.118 4.740 -0.004 0.000 0.278 44 N C -1.214 174.105 175.510 -0.319 0.000 1.291 44 N CA -0.539 52.230 53.050 -0.469 0.000 0.780 44 N CB 2.138 40.089 38.487 -0.892 0.000 1.520 44 N HN -0.064 nan 8.380 nan 0.000 0.486 45 I N 1.541 121.903 120.570 -0.347 0.000 2.571 45 I HA 0.409 4.577 4.170 -0.004 0.000 0.289 45 I C -0.927 175.083 176.117 -0.179 0.000 1.115 45 I CA -0.458 60.760 61.300 -0.137 0.000 1.045 45 I CB 2.197 40.232 38.000 0.058 0.000 1.238 45 I HN 0.289 nan 8.210 nan 0.000 0.424 46 I N 6.740 127.244 120.570 -0.111 0.000 2.410 46 I HA 0.313 4.481 4.170 -0.004 0.000 0.286 46 I C -0.990 175.047 176.117 -0.132 0.000 1.009 46 I CA -0.721 60.515 61.300 -0.107 0.000 1.111 46 I CB 1.967 39.972 38.000 0.008 0.000 1.262 46 I HN 0.243 nan 8.210 nan 0.000 0.443 47 L N 7.777 128.869 121.223 -0.219 0.000 2.276 47 L HA 0.463 4.801 4.340 -0.004 0.000 0.286 47 L C -0.770 175.986 176.870 -0.190 0.000 1.024 47 L CA -0.574 54.153 54.840 -0.189 0.000 0.826 47 L CB 1.267 43.224 42.059 -0.170 0.000 1.211 47 L HN 0.415 nan 8.230 nan 0.000 0.422 48 L N 6.366 127.482 121.223 -0.179 0.000 2.272 48 L HA 0.455 4.793 4.340 -0.004 0.000 0.289 48 L C 0.003 176.745 176.870 -0.212 0.000 1.032 48 L CA -0.333 54.405 54.840 -0.170 0.000 0.810 48 L CB 1.671 43.639 42.059 -0.151 0.000 1.205 48 L HN 0.374 nan 8.230 nan 0.000 0.422 49 I N 2.826 123.280 120.570 -0.193 0.000 2.389 49 I HA 0.351 4.519 4.170 -0.004 0.000 0.288 49 I C 0.697 176.723 176.117 -0.151 0.000 0.999 49 I CA -0.272 60.898 61.300 -0.218 0.000 1.129 49 I CB 1.838 39.713 38.000 -0.208 0.000 1.288 49 I HN 0.570 nan 8.210 nan 0.000 0.444 50 G N 4.977 113.675 108.800 -0.170 0.000 2.428 50 G HA2 0.147 4.105 3.960 -0.004 0.000 0.320 50 G HA3 0.147 4.105 3.960 -0.004 0.000 0.320 50 G C -0.234 174.578 174.900 -0.146 0.000 1.098 50 G CA -0.332 44.678 45.100 -0.151 0.000 0.984 50 G HN 0.564 nan 8.290 nan 0.000 0.444 51 D N 2.165 122.500 120.400 -0.109 0.000 2.363 51 D HA 0.308 4.946 4.640 -0.004 0.000 0.263 51 D C 1.447 177.660 176.300 -0.145 0.000 1.258 51 D CA 1.433 55.361 54.000 -0.120 0.000 0.907 51 D CB 0.652 41.450 40.800 -0.003 0.000 1.107 51 D HN 0.803 nan 8.370 nan 0.000 0.495 52 G N 4.197 112.810 108.800 -0.311 0.000 2.136 52 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.242 52 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.242 52 G C 0.642 175.515 174.900 -0.045 0.000 0.989 52 G CA 0.272 45.306 45.100 -0.110 0.000 0.682 52 G HN 0.567 nan 8.290 nan 0.000 0.522 53 M N 2.123 121.654 119.600 -0.114 0.000 3.422 53 M HA 0.451 4.929 4.480 -0.004 0.000 0.248 53 M C 1.119 177.387 176.300 -0.053 0.000 1.433 53 M CA 0.467 55.718 55.300 -0.082 0.000 1.592 53 M CB -0.663 31.866 32.600 -0.119 0.000 1.078 53 M HN 0.286 nan 8.290 nan 0.000 0.578 54 G N 1.493 110.292 108.800 -0.002 0.000 2.588 54 G HA2 0.073 4.031 3.960 -0.004 0.000 0.278 54 G HA3 0.073 4.031 3.960 -0.004 0.000 0.278 54 G C -0.023 174.897 174.900 0.033 0.000 1.307 54 G CA -0.400 44.720 45.100 0.032 0.000 1.016 54 G HN 0.661 nan 8.290 nan 0.000 0.503 55 D N -0.979 119.451 120.400 0.050 0.000 2.149 55 D HA -0.120 4.518 4.640 -0.004 0.000 0.198 55 D C 2.541 178.871 176.300 0.049 0.000 0.990 55 D CA 1.666 55.695 54.000 0.048 0.000 0.839 55 D CB 0.155 40.988 40.800 0.055 0.000 0.948 55 D HN 0.251 nan 8.370 nan 0.000 0.460 56 S N -0.247 115.482 115.700 0.048 0.000 2.356 56 S HA -0.181 4.287 4.470 -0.004 0.000 0.223 56 S C 1.746 176.367 174.600 0.035 0.000 1.032 56 S CA 1.096 59.319 58.200 0.037 0.000 1.005 56 S CB -0.113 63.105 63.200 0.030 0.000 0.867 56 S HN 0.080 nan 8.310 nan 0.000 0.449 57 E N 1.206 121.425 120.200 0.032 0.000 2.118 57 E HA -0.068 4.280 4.350 -0.004 0.000 0.195 57 E C 1.870 178.501 176.600 0.051 0.000 0.992 57 E CA 1.238 57.653 56.400 0.024 0.000 0.804 57 E CB -0.334 29.365 29.700 -0.001 0.000 0.741 57 E HN 0.599 nan 8.360 nan 0.000 0.458 58 I N 0.354 120.959 120.570 0.059 0.000 2.252 58 I HA -0.259 3.909 4.170 -0.004 0.000 0.245 58 I C 2.001 178.229 176.117 0.186 0.000 1.102 58 I CA 1.387 62.759 61.300 0.121 0.000 1.385 58 I CB -0.485 37.568 38.000 0.090 0.000 1.064 58 I HN 0.117 nan 8.210 nan 0.000 0.414 59 T N 0.877 115.497 114.554 0.110 0.000 2.746 59 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 59 T C 2.110 176.862 174.700 0.087 0.000 1.039 59 T CA 1.374 63.524 62.100 0.083 0.000 1.142 59 T CB -0.358 68.543 68.868 0.054 0.000 0.866 59 T HN 0.460 nan 8.240 nan 0.000 0.444 60 A N 1.603 124.477 122.820 0.089 0.000 1.902 60 A HA 0.129 4.447 4.320 -0.004 0.000 0.217 60 A C 2.661 180.343 177.584 0.164 0.000 1.181 60 A CA 1.882 53.979 52.037 0.100 0.000 0.623 60 A CB -1.148 17.890 19.000 0.064 0.000 0.818 60 A HN 0.516 nan 8.150 nan 0.000 0.443 61 A N -0.639 122.301 122.820 0.200 0.000 1.930 61 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 61 A C 2.268 180.044 177.584 0.320 0.000 1.175 61 A CA 1.626 53.853 52.037 0.318 0.000 0.627 61 A CB -0.472 18.726 19.000 0.331 0.000 0.815 61 A HN 0.544 nan 8.150 nan 0.000 0.443 62 R N -0.302 120.268 120.500 0.117 0.000 2.062 62 R HA -0.153 4.185 4.340 -0.004 0.000 0.231 62 R C 1.881 178.094 176.300 -0.146 0.000 1.136 62 R CA 1.650 57.528 56.100 -0.370 0.000 0.948 62 R CB -0.359 29.722 30.300 -0.366 0.000 0.845 62 R HN 0.506 nan 8.270 nan 0.000 0.430 63 N N 0.135 118.828 118.700 -0.012 0.000 2.036 63 N HA -0.248 4.490 4.740 -0.004 0.000 0.195 63 N C 1.533 177.072 175.510 0.047 0.000 1.037 63 N CA 1.651 54.711 53.050 0.017 0.000 0.855 63 N CB -0.738 37.784 38.487 0.057 0.000 1.033 63 N HN 0.320 nan 8.380 nan 0.000 0.423 64 Y N 0.840 121.164 120.300 0.040 0.000 2.133 64 Y HA -0.034 4.513 4.550 -0.004 0.000 0.287 64 Y C 2.250 178.205 175.900 0.092 0.000 1.134 64 Y CA 1.995 60.143 58.100 0.079 0.000 1.133 64 Y CB -0.434 38.114 38.460 0.146 0.000 0.987 64 Y HN 0.083 nan 8.280 nan 0.000 0.502 65 A N -0.668 122.309 122.820 0.262 0.000 2.021 65 A HA 0.006 4.324 4.320 -0.004 0.000 0.216 65 A C 1.785 179.381 177.584 0.019 0.000 1.163 65 A CA 1.522 53.692 52.037 0.221 0.000 0.676 65 A CB -0.148 19.134 19.000 0.470 0.000 0.818 65 A HN 0.523 nan 8.150 nan 0.000 0.453 66 E N -1.628 118.509 120.200 -0.105 0.000 2.474 66 E HA 0.334 4.682 4.350 -0.004 0.000 0.215 66 E C 0.695 177.224 176.600 -0.117 0.000 0.867 66 E CA 0.742 57.053 56.400 -0.147 0.000 1.135 66 E CB 0.770 30.280 29.700 -0.317 0.000 1.147 66 E HN 0.702 nan 8.360 nan 0.000 0.534 67 G N 1.019 109.752 108.800 -0.113 0.000 2.650 67 G HA2 -0.066 3.892 3.960 -0.004 0.000 0.686 67 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.686 67 G C 0.698 175.555 174.900 -0.071 0.000 1.205 67 G CA -0.141 44.911 45.100 -0.081 0.000 0.781 67 G HN 0.180 nan 8.290 nan 0.000 0.648 68 A N 0.256 123.049 122.820 -0.044 0.000 1.908 68 A HA 0.240 4.558 4.320 -0.004 0.000 0.218 68 A C 2.663 180.230 177.584 -0.028 0.000 1.181 68 A CA 2.721 54.740 52.037 -0.030 0.000 0.627 68 A CB -0.673 18.318 19.000 -0.015 0.000 0.818 68 A HN 2.404 nan 8.150 nan 0.000 0.445 69 G N -0.770 108.014 108.800 -0.027 0.000 3.026 69 G HA2 0.394 4.351 3.960 -0.004 0.000 0.208 69 G HA3 0.394 4.351 3.960 -0.004 0.000 0.208 69 G C 0.747 175.640 174.900 -0.012 0.000 1.169 69 G CA 0.581 45.670 45.100 -0.017 0.000 0.788 69 G HN 0.746 nan 8.290 nan 0.000 0.533 70 G N -0.469 108.312 108.800 -0.032 0.000 2.570 70 G HA2 0.434 4.392 3.960 -0.004 0.000 0.276 70 G HA3 0.434 4.392 3.960 -0.004 0.000 0.276 70 G C -1.054 173.880 174.900 0.056 0.000 1.346 70 G CA -0.562 44.521 45.100 -0.028 0.000 1.034 70 G HN 0.284 nan 8.290 nan 0.000 0.512 71 F N -1.216 118.629 119.950 -0.174 0.000 2.623 71 F HA 0.532 5.057 4.527 -0.004 0.000 0.323 71 F C -1.735 174.011 175.800 -0.090 0.000 1.158 71 F CA -1.697 56.231 58.000 -0.120 0.000 1.030 71 F CB 1.346 40.319 39.000 -0.046 0.000 1.280 71 F HN 0.270 nan 8.300 nan 0.000 0.474 72 F N 6.037 125.629 119.950 -0.598 0.000 2.438 72 F HA 0.334 4.859 4.527 -0.003 0.000 0.360 72 F C 1.335 176.581 175.800 -0.925 0.000 1.118 72 F CA -0.428 57.244 58.000 -0.547 0.000 1.164 72 F CB 1.155 39.944 39.000 -0.353 0.000 1.131 72 F HN 0.487 nan 8.300 nan 0.000 0.527 73 K N 2.098 122.308 120.400 -0.317 0.000 2.211 73 K HA -0.088 4.230 4.320 -0.004 0.000 0.204 73 K C 1.901 178.378 176.600 -0.205 0.000 1.047 73 K CA 1.186 57.335 56.287 -0.230 0.000 0.935 73 K CB -0.408 32.090 32.500 -0.004 0.000 0.728 73 K HN 0.788 nan 8.250 nan 0.000 0.452 74 G N -0.280 108.403 108.800 -0.195 0.000 2.728 74 G HA2 -0.006 3.952 3.960 -0.004 0.000 0.223 74 G HA3 -0.006 3.952 3.960 -0.004 0.000 0.223 74 G C 1.433 176.211 174.900 -0.203 0.000 1.379 74 G CA 0.083 45.074 45.100 -0.182 0.000 0.870 74 G HN 0.128 nan 8.290 nan 0.000 0.591 75 I N 1.668 122.092 120.570 -0.243 0.000 2.181 75 I HA -0.231 3.937 4.170 -0.004 0.000 0.247 75 I C 1.608 177.652 176.117 -0.123 0.000 1.081 75 I CA 1.599 62.774 61.300 -0.207 0.000 1.340 75 I CB -0.103 37.710 38.000 -0.311 0.000 1.036 75 I HN 0.116 nan 8.210 nan 0.000 0.417 76 D N 0.306 120.606 120.400 -0.167 0.000 2.350 76 D HA 0.121 4.759 4.640 -0.004 0.000 0.213 76 D C 1.939 178.232 176.300 -0.012 0.000 1.031 76 D CA 0.712 54.639 54.000 -0.121 0.000 0.861 76 D CB 0.224 40.895 40.800 -0.216 0.000 0.926 76 D HN 0.319 nan 8.370 nan 0.000 0.520 77 A N 0.222 122.988 122.820 -0.091 0.000 2.119 77 A HA 0.059 4.377 4.320 -0.004 0.000 0.216 77 A C 0.924 178.558 177.584 0.084 0.000 1.152 77 A CA 0.075 52.187 52.037 0.125 0.000 0.708 77 A CB -0.293 18.731 19.000 0.039 0.000 0.805 77 A HN 0.120 nan 8.150 nan 0.000 0.460 78 L N 1.214 122.460 121.223 0.038 0.000 2.418 78 L HA 0.151 4.489 4.340 -0.004 0.000 0.274 78 L C -0.896 176.031 176.870 0.096 0.000 1.135 78 L CA -0.987 53.890 54.840 0.063 0.000 0.870 78 L CB 0.357 42.439 42.059 0.037 0.000 1.154 78 L HN 0.155 nan 8.230 nan 0.000 0.462 79 P HA -0.106 nan 4.420 nan 0.000 0.216 79 P C 0.193 177.536 177.300 0.072 0.000 1.153 79 P CA 1.048 64.211 63.100 0.105 0.000 0.844 79 P CB 0.402 32.179 31.700 0.130 0.000 0.787 80 L N 1.134 122.396 121.223 0.065 0.000 2.264 80 L HA 0.334 4.672 4.340 -0.004 0.000 0.289 80 L C 0.552 177.436 176.870 0.023 0.000 1.044 80 L CA -0.369 54.493 54.840 0.036 0.000 0.807 80 L CB 1.149 43.221 42.059 0.022 0.000 1.192 80 L HN 0.015 nan 8.230 nan 0.000 0.425 81 T N -0.262 114.303 114.554 0.019 0.000 2.916 81 T HA 0.925 5.273 4.350 -0.004 0.000 0.292 81 T C -0.096 174.608 174.700 0.007 0.000 1.055 81 T CA -0.644 61.460 62.100 0.007 0.000 1.009 81 T CB 2.648 71.526 68.868 0.016 0.000 1.118 81 T HN 0.752 nan 8.240 nan 0.000 0.497 82 G N 0.231 109.029 108.800 -0.005 0.000 2.554 82 G HA2 0.577 4.535 3.960 -0.004 0.000 0.306 82 G HA3 0.577 4.535 3.960 -0.004 0.000 0.306 82 G C -2.308 172.601 174.900 0.014 0.000 1.320 82 G CA -0.955 44.154 45.100 0.015 0.000 0.800 82 G HN 0.756 nan 8.290 nan 0.000 0.481 83 Q N -0.591 119.245 119.800 0.060 0.000 2.372 83 Q HA 0.653 4.990 4.340 -0.004 0.000 0.273 83 Q C -1.323 174.810 176.000 0.222 0.000 1.078 83 Q CA -0.841 55.029 55.803 0.111 0.000 0.806 83 Q CB 2.630 31.436 28.738 0.113 0.000 1.332 83 Q HN 0.770 nan 8.270 nan 0.000 0.435 84 Y N -1.719 118.632 120.300 0.087 0.000 2.545 84 Y HA 0.832 5.379 4.550 -0.004 0.000 0.348 84 Y C -0.600 175.362 175.900 0.104 0.000 1.002 84 Y CA -1.928 56.229 58.100 0.095 0.000 1.039 84 Y CB 0.486 39.002 38.460 0.095 0.000 1.271 84 Y HN 0.598 nan 8.280 nan 0.000 0.467 85 T N -0.071 114.502 114.554 0.032 0.000 2.909 85 T HA 0.468 4.815 4.350 -0.004 0.000 0.286 85 T C -0.529 173.947 174.700 -0.374 0.000 1.002 85 T CA -0.173 61.842 62.100 -0.142 0.000 1.074 85 T CB 0.600 69.510 68.868 0.069 0.000 0.984 85 T HN 0.967 nan 8.240 nan 0.000 0.495 86 H N -0.913 118.074 119.070 -0.137 0.000 2.750 86 H HA 0.313 4.867 4.556 -0.004 0.000 0.239 86 H C -0.439 174.825 175.328 -0.106 0.000 1.210 86 H CA -1.220 54.699 56.048 -0.215 0.000 0.936 86 H CB -1.347 28.345 29.762 -0.118 0.000 2.074 86 H HN 0.719 nan 8.280 nan 0.000 0.622 87 Y N 0.441 120.695 120.300 -0.078 0.000 2.578 87 Y HA 0.575 5.123 4.550 -0.004 0.000 0.339 87 Y C 0.411 176.297 175.900 -0.022 0.000 1.231 87 Y CA -0.760 57.327 58.100 -0.023 0.000 1.461 87 Y CB 0.450 38.879 38.460 -0.051 0.000 1.323 87 Y HN 0.329 nan 8.280 nan 0.000 0.590 88 A N 3.924 126.816 122.820 0.119 0.000 2.580 88 A HA 0.851 5.169 4.320 -0.004 0.000 0.275 88 A C -0.952 176.680 177.584 0.080 0.000 1.321 88 A CA -1.100 50.959 52.037 0.036 0.000 0.924 88 A CB 0.605 19.624 19.000 0.031 0.000 1.512 88 A HN 0.822 nan 8.150 nan 0.000 0.492 89 L N 0.323 121.570 121.223 0.040 0.000 2.370 89 L HA 0.372 4.710 4.340 -0.004 0.000 0.266 89 L C -0.169 176.715 176.870 0.023 0.000 1.002 89 L CA -0.883 53.972 54.840 0.025 0.000 0.818 89 L CB 1.792 43.867 42.059 0.026 0.000 1.325 89 L HN 0.784 nan 8.230 nan 0.000 0.418 90 N N 2.095 120.783 118.700 -0.019 0.000 2.470 90 N HA 0.025 4.763 4.740 -0.004 0.000 0.268 90 N C 0.529 176.014 175.510 -0.042 0.000 1.136 90 N CA 0.140 53.176 53.050 -0.024 0.000 0.961 90 N CB 1.530 39.990 38.487 -0.045 0.000 1.067 90 N HN 0.658 nan 8.380 nan 0.000 0.468 91 K N 3.234 123.587 120.400 -0.078 0.000 2.063 91 K HA -0.179 4.139 4.320 -0.004 0.000 0.208 91 K C 1.245 177.744 176.600 -0.170 0.000 1.048 91 K CA 1.430 57.592 56.287 -0.208 0.000 0.928 91 K CB 0.185 32.399 32.500 -0.476 0.000 0.713 91 K HN 0.346 nan 8.250 nan 0.000 0.442 92 K N -0.270 120.058 120.400 -0.120 0.000 2.062 92 K HA -0.054 4.264 4.320 -0.004 0.000 0.205 92 K C 1.904 178.472 176.600 -0.055 0.000 1.051 92 K CA 1.942 58.179 56.287 -0.084 0.000 0.941 92 K CB -0.086 32.375 32.500 -0.065 0.000 0.719 92 K HN 0.386 nan 8.250 nan 0.000 0.440 93 T N -4.391 110.134 114.554 -0.048 0.000 3.037 93 T HA 0.215 4.563 4.350 -0.004 0.000 0.251 93 T C 1.463 176.146 174.700 -0.028 0.000 1.079 93 T CA 0.468 62.549 62.100 -0.031 0.000 1.067 93 T CB 0.313 69.165 68.868 -0.027 0.000 0.948 93 T HN 0.270 nan 8.240 nan 0.000 0.496 94 G N 1.680 110.456 108.800 -0.041 0.000 2.184 94 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.264 94 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.264 94 G C 0.063 174.948 174.900 -0.025 0.000 0.975 94 G CA 0.453 45.534 45.100 -0.032 0.000 0.642 94 G HN 0.664 nan 8.290 nan 0.000 0.536 95 K N 0.877 121.253 120.400 -0.040 0.000 2.126 95 K HA 0.446 4.764 4.320 -0.004 0.000 0.257 95 K C -2.295 174.238 176.600 -0.111 0.000 1.007 95 K CA -1.829 54.420 56.287 -0.064 0.000 0.928 95 K CB 0.650 33.115 32.500 -0.059 0.000 1.013 95 K HN 0.013 nan 8.250 nan 0.000 0.473 96 P HA -0.054 nan 4.420 nan 0.000 0.269 96 P C -1.080 175.916 177.300 -0.506 0.000 1.215 96 P CA 0.201 63.099 63.100 -0.336 0.000 0.780 96 P CB 0.454 31.781 31.700 -0.621 0.000 0.898 97 D N 1.613 121.799 120.400 -0.356 0.000 2.440 97 D HA 0.120 4.757 4.640 -0.004 0.000 0.252 97 D C 0.309 176.487 176.300 -0.204 0.000 1.180 97 D CA -0.491 53.347 54.000 -0.270 0.000 0.894 97 D CB 0.417 41.177 40.800 -0.068 0.000 1.111 97 D HN 0.232 nan 8.370 nan 0.000 0.544 98 Y N 1.405 121.748 120.300 0.073 0.000 2.365 98 Y HA -0.086 4.462 4.550 -0.003 0.000 0.287 98 Y C 1.095 177.069 175.900 0.123 0.000 1.162 98 Y CA 0.550 58.701 58.100 0.084 0.000 1.260 98 Y CB 0.011 38.489 38.460 0.031 0.000 0.976 98 Y HN 0.146 nan 8.280 nan 0.000 0.548 99 V N 0.248 120.289 119.914 0.212 0.000 2.376 99 V HA 0.234 4.352 4.120 -0.004 0.000 0.287 99 V C 0.205 176.382 176.094 0.138 0.000 1.015 99 V CA -1.018 61.395 62.300 0.189 0.000 0.834 99 V CB 1.308 33.218 31.823 0.144 0.000 1.001 99 V HN 0.067 nan 8.190 nan 0.000 0.428 100 T N 3.119 117.781 114.554 0.180 0.000 2.847 100 T HA 0.349 4.696 4.350 -0.004 0.000 0.279 100 T C -0.235 174.530 174.700 0.109 0.000 0.984 100 T CA -0.457 61.722 62.100 0.132 0.000 0.988 100 T CB 1.057 70.027 68.868 0.170 0.000 1.040 100 T HN 0.918 nan 8.240 nan 0.000 0.528 101 D N 0.730 121.182 120.400 0.087 0.000 2.487 101 D HA 0.309 4.947 4.640 -0.004 0.000 0.262 101 D C 0.928 177.354 176.300 0.211 0.000 1.130 101 D CA -0.620 53.447 54.000 0.111 0.000 1.038 101 D CB 0.743 41.562 40.800 0.031 0.000 1.142 101 D HN 0.433 nan 8.370 nan 0.000 0.575 102 S N -0.586 115.298 115.700 0.307 0.000 2.423 102 S HA -0.007 4.461 4.470 -0.004 0.000 0.231 102 S C 1.808 176.429 174.600 0.035 0.000 1.014 102 S CA 0.867 59.239 58.200 0.286 0.000 0.965 102 S CB -0.335 63.083 63.200 0.363 0.000 0.785 102 S HN 0.643 nan 8.310 nan 0.000 0.495 103 A N 2.049 124.855 122.820 -0.023 0.000 1.840 103 A HA 0.236 4.554 4.320 -0.004 0.000 0.214 103 A C 2.418 179.875 177.584 -0.212 0.000 1.198 103 A CA 1.462 53.413 52.037 -0.145 0.000 0.608 103 A CB -1.323 17.601 19.000 -0.127 0.000 0.839 103 A HN 0.503 nan 8.150 nan 0.000 0.443 104 A N 0.343 123.062 122.820 -0.169 0.000 1.940 104 A HA -0.122 4.196 4.320 -0.004 0.000 0.219 104 A C 2.491 179.961 177.584 -0.190 0.000 1.176 104 A CA 2.557 54.477 52.037 -0.195 0.000 0.631 104 A CB -0.984 17.937 19.000 -0.132 0.000 0.814 104 A HN 0.895 nan 8.150 nan 0.000 0.446 105 S N 0.296 115.928 115.700 -0.114 0.000 2.355 105 S HA 0.058 4.526 4.470 -0.004 0.000 0.222 105 S C 2.177 176.541 174.600 -0.393 0.000 1.031 105 S CA 1.202 59.357 58.200 -0.075 0.000 0.993 105 S CB -0.869 62.413 63.200 0.137 0.000 0.859 105 S HN 0.910 nan 8.310 nan 0.000 0.453 106 A N 1.878 124.275 122.820 -0.704 0.000 1.908 106 A HA -0.078 4.240 4.320 -0.004 0.000 0.218 106 A C 2.402 179.258 177.584 -1.212 0.000 1.181 106 A CA 2.180 53.259 52.037 -1.597 0.000 0.627 106 A CB -1.708 16.745 19.000 -0.913 0.000 0.818 106 A HN 0.548 nan 8.150 nan 0.000 0.445 107 T N 0.102 114.262 114.554 -0.656 0.000 2.788 107 T HA 0.004 4.352 4.350 -0.004 0.000 0.268 107 T C 2.195 176.638 174.700 -0.429 0.000 1.044 107 T CA 1.440 63.252 62.100 -0.480 0.000 1.139 107 T CB -0.405 68.252 68.868 -0.351 0.000 0.867 107 T HN 0.614 nan 8.240 nan 0.000 0.454 108 A N 1.286 123.894 122.820 -0.354 0.000 1.902 108 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 108 A C 2.100 179.645 177.584 -0.066 0.000 1.181 108 A CA 1.805 53.719 52.037 -0.204 0.000 0.623 108 A CB -0.944 17.975 19.000 -0.135 0.000 0.818 108 A HN 0.875 nan 8.150 nan 0.000 0.443 109 W N 0.521 121.812 121.300 -0.014 0.000 2.863 109 W HA 0.140 4.798 4.660 -0.003 0.000 0.258 109 W C 1.628 178.229 176.519 0.137 0.000 1.298 109 W CA 0.925 58.326 57.345 0.092 0.000 1.451 109 W CB -0.791 28.750 29.460 0.136 0.000 1.107 109 W HN 0.290 nan 8.180 nan 0.000 0.641 110 S N -0.465 115.134 115.700 -0.168 0.000 2.503 110 S HA 0.043 4.511 4.470 -0.004 0.000 0.217 110 S C 1.438 175.973 174.600 -0.109 0.000 0.999 110 S CA 0.902 59.085 58.200 -0.028 0.000 0.914 110 S CB -0.734 62.328 63.200 -0.231 0.000 0.782 110 S HN 0.352 nan 8.310 nan 0.000 0.520 111 T N -4.085 110.183 114.554 -0.476 0.000 2.966 111 T HA 0.540 4.888 4.350 -0.004 0.000 0.254 111 T C 1.558 175.271 174.700 -1.645 0.000 0.961 111 T CA 0.671 62.219 62.100 -0.921 0.000 0.915 111 T CB 0.122 68.715 68.868 -0.458 0.000 1.186 111 T HN 1.131 nan 8.240 nan 0.000 0.505 112 G N 0.864 109.038 108.800 -1.043 0.000 2.176 112 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.253 112 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.253 112 G C 0.041 174.806 174.900 -0.225 0.000 0.979 112 G CA 0.112 44.873 45.100 -0.565 0.000 0.641 112 G HN 1.231 nan 8.290 nan 0.000 0.530 113 V N 0.732 120.429 119.914 -0.361 0.000 2.604 113 V HA 0.712 4.830 4.120 -0.004 0.000 0.305 113 V C 0.194 176.140 176.094 -0.246 0.000 1.043 113 V CA -1.243 60.879 62.300 -0.297 0.000 0.888 113 V CB 1.605 33.111 31.823 -0.528 0.000 0.995 113 V HN 0.189 nan 8.190 nan 0.000 0.429 114 K N 2.903 123.199 120.400 -0.174 0.000 2.219 114 K HA 0.461 4.778 4.320 -0.004 0.000 0.258 114 K C -0.073 176.443 176.600 -0.141 0.000 1.008 114 K CA 0.052 56.243 56.287 -0.160 0.000 0.928 114 K CB 1.367 33.794 32.500 -0.122 0.000 0.983 114 K HN 0.889 nan 8.250 nan 0.000 0.484 115 T N -0.213 114.265 114.554 -0.127 0.000 2.665 115 T HA 0.408 4.756 4.350 -0.004 0.000 0.303 115 T C -1.443 173.229 174.700 -0.048 0.000 1.334 115 T CA -0.761 61.281 62.100 -0.098 0.000 1.011 115 T CB 0.294 69.036 68.868 -0.209 0.000 1.573 115 T HN 0.411 nan 8.240 nan 0.000 0.492 116 Y N 0.903 121.156 120.300 -0.079 0.000 2.326 116 Y HA 0.668 5.216 4.550 -0.004 0.000 0.324 116 Y C 0.500 176.371 175.900 -0.048 0.000 1.291 116 Y CA -1.313 56.750 58.100 -0.061 0.000 1.348 116 Y CB -0.020 38.404 38.460 -0.060 0.000 1.294 116 Y HN 0.358 nan 8.280 nan 0.000 0.525 117 N N 0.934 119.687 118.700 0.088 0.000 2.447 117 N HA 0.293 5.031 4.740 -0.004 0.000 0.263 117 N C 1.009 176.517 175.510 -0.003 0.000 1.226 117 N CA 1.267 54.323 53.050 0.010 0.000 0.906 117 N CB 0.895 39.408 38.487 0.043 0.000 1.060 117 N HN 1.088 nan 8.380 nan 0.000 0.468 118 G N 0.129 108.873 108.800 -0.093 0.000 2.232 118 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.226 118 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.226 118 G C 0.234 175.012 174.900 -0.203 0.000 0.996 118 G CA 0.122 45.178 45.100 -0.074 0.000 0.626 118 G HN 0.888 nan 8.290 nan 0.000 0.509 119 A N 0.256 122.767 122.820 -0.515 0.000 2.351 119 A HA 0.772 5.090 4.320 -0.004 0.000 0.257 119 A C 0.035 177.412 177.584 -0.343 0.000 1.087 119 A CA 0.206 51.878 52.037 -0.608 0.000 0.798 119 A CB 0.533 18.797 19.000 -1.227 0.000 1.033 119 A HN 0.925 nan 8.150 nan 0.000 0.488 120 L N 1.532 122.611 121.223 -0.241 0.000 2.404 120 L HA 0.524 4.862 4.340 -0.004 0.000 0.272 120 L C 1.056 177.827 176.870 -0.165 0.000 0.980 120 L CA 0.125 54.837 54.840 -0.214 0.000 0.836 120 L CB 1.752 43.701 42.059 -0.183 0.000 1.238 120 L HN 1.245 nan 8.230 nan 0.000 0.408 121 G N 2.879 111.570 108.800 -0.181 0.000 2.187 121 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.261 121 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.261 121 G C -0.110 174.895 174.900 0.176 0.000 1.000 121 G CA 0.540 45.619 45.100 -0.035 0.000 0.718 121 G HN 0.721 nan 8.290 nan 0.000 0.519 122 V N -2.948 116.996 119.914 0.049 0.000 3.049 122 V HA 0.851 4.969 4.120 -0.004 0.000 0.309 122 V C 0.012 176.147 176.094 0.070 0.000 1.148 122 V CA -0.560 61.815 62.300 0.125 0.000 0.990 122 V CB 2.101 33.990 31.823 0.110 0.000 1.039 122 V HN 0.379 nan 8.190 nan 0.000 0.430 123 D N 2.227 122.732 120.400 0.174 0.000 2.478 123 D HA 0.280 4.918 4.640 -0.004 0.000 0.274 123 D C 1.347 177.733 176.300 0.143 0.000 1.234 123 D CA -0.155 53.901 54.000 0.094 0.000 1.069 123 D CB 0.493 41.372 40.800 0.132 0.000 1.113 123 D HN 0.824 nan 8.370 nan 0.000 0.571 124 I N -3.277 117.298 120.570 0.009 0.000 3.083 124 I HA -0.079 4.089 4.170 -0.004 0.000 0.273 124 I C 0.624 176.587 176.117 -0.257 0.000 1.297 124 I CA 0.834 62.092 61.300 -0.069 0.000 1.452 124 I CB -0.520 37.346 38.000 -0.223 0.000 1.078 124 I HN 0.228 nan 8.210 nan 0.000 0.484 125 H N 2.019 121.150 119.070 0.101 0.000 2.505 125 H HA 0.258 4.812 4.556 -0.004 0.000 0.289 125 H C 0.100 175.472 175.328 0.073 0.000 1.052 125 H CA 0.033 56.115 56.048 0.057 0.000 1.156 125 H CB -0.062 29.728 29.762 0.047 0.000 1.507 125 H HN 0.528 nan 8.280 nan 0.000 0.548 126 E N 0.306 120.621 120.200 0.193 0.000 2.883 126 E HA -0.192 4.156 4.350 -0.004 0.000 0.271 126 E C 0.355 177.030 176.600 0.125 0.000 1.049 126 E CA 0.397 56.903 56.400 0.175 0.000 0.817 126 E CB -0.639 29.140 29.700 0.132 0.000 1.407 126 E HN 0.248 nan 8.360 nan 0.000 0.434 127 K N 1.940 122.423 120.400 0.137 0.000 2.201 127 K HA 0.119 4.437 4.320 -0.004 0.000 0.278 127 K C -0.254 176.344 176.600 -0.002 0.000 1.027 127 K CA -0.407 55.904 56.287 0.039 0.000 0.909 127 K CB 0.828 33.341 32.500 0.021 0.000 1.062 127 K HN -0.084 nan 8.250 nan 0.000 0.465 128 D N 2.592 122.924 120.400 -0.113 0.000 2.423 128 D HA 0.080 4.718 4.640 -0.004 0.000 0.238 128 D C -0.036 176.071 176.300 -0.322 0.000 1.142 128 D CA 0.648 54.545 54.000 -0.172 0.000 0.884 128 D CB 0.456 41.039 40.800 -0.360 0.000 1.199 128 D HN 0.411 nan 8.370 nan 0.000 0.438 129 H N 0.564 119.585 119.070 -0.082 0.000 2.856 129 H HA 0.255 4.809 4.556 -0.003 0.000 0.355 129 H C -2.318 173.006 175.328 -0.006 0.000 1.079 129 H CA -1.422 54.585 56.048 -0.068 0.000 1.240 129 H CB 2.442 32.148 29.762 -0.094 0.000 1.701 129 H HN 0.174 nan 8.280 nan 0.000 0.527 130 P HA -0.031 nan 4.420 nan 0.000 0.268 130 P C 0.256 177.626 177.300 0.117 0.000 1.204 130 P CA -0.084 63.079 63.100 0.106 0.000 0.768 130 P CB 0.850 32.589 31.700 0.065 0.000 0.842 131 T N -0.089 114.541 114.554 0.127 0.000 2.902 131 T HA 0.179 4.527 4.350 -0.004 0.000 0.280 131 T C 1.280 176.032 174.700 0.087 0.000 0.992 131 T CA -0.710 61.432 62.100 0.070 0.000 1.015 131 T CB 0.580 69.445 68.868 -0.004 0.000 1.044 131 T HN 0.194 nan 8.240 nan 0.000 0.520 132 I N 1.323 121.947 120.570 0.090 0.000 2.423 132 I HA -0.046 4.121 4.170 -0.004 0.000 0.254 132 I C 1.948 177.843 176.117 -0.370 0.000 1.151 132 I CA 1.219 62.428 61.300 -0.152 0.000 1.421 132 I CB -0.570 37.239 38.000 -0.319 0.000 1.079 132 I HN 0.796 nan 8.210 nan 0.000 0.431 133 L N -0.059 120.996 121.223 -0.280 0.000 2.044 133 L HA -0.157 4.181 4.340 -0.004 0.000 0.205 133 L C 2.372 179.213 176.870 -0.048 0.000 1.075 133 L CA 1.461 56.198 54.840 -0.172 0.000 0.747 133 L CB -0.497 41.581 42.059 0.031 0.000 0.903 133 L HN 0.217 nan 8.230 nan 0.000 0.435 134 E N -0.350 119.846 120.200 -0.006 0.000 2.118 134 E HA -0.265 4.083 4.350 -0.004 0.000 0.195 134 E C 2.162 178.770 176.600 0.013 0.000 0.992 134 E CA 1.784 58.203 56.400 0.031 0.000 0.804 134 E CB -0.166 29.577 29.700 0.071 0.000 0.741 134 E HN 0.578 nan 8.360 nan 0.000 0.458 135 M N 0.119 119.712 119.600 -0.011 0.000 2.156 135 M HA -0.061 4.417 4.480 -0.004 0.000 0.264 135 M C 2.507 178.782 176.300 -0.041 0.000 1.067 135 M CA 1.160 56.448 55.300 -0.021 0.000 1.131 135 M CB -0.123 32.459 32.600 -0.030 0.000 1.368 135 M HN 0.113 nan 8.290 nan 0.000 0.416 136 A N 0.700 123.474 122.820 -0.076 0.000 1.902 136 A HA -0.200 4.117 4.320 -0.004 0.000 0.217 136 A C 2.174 179.766 177.584 0.014 0.000 1.181 136 A CA 1.949 53.960 52.037 -0.043 0.000 0.623 136 A CB -0.650 18.318 19.000 -0.054 0.000 0.818 136 A HN 0.443 nan 8.150 nan 0.000 0.443 137 K N -0.298 120.117 120.400 0.025 0.000 2.057 137 K HA -0.082 4.236 4.320 -0.004 0.000 0.207 137 K C 2.133 178.753 176.600 0.033 0.000 1.049 137 K CA 1.226 57.538 56.287 0.043 0.000 0.931 137 K CB -0.344 32.185 32.500 0.049 0.000 0.714 137 K HN 0.348 nan 8.250 nan 0.000 0.440 138 A N 0.942 123.776 122.820 0.024 0.000 1.978 138 A HA -0.093 4.225 4.320 -0.004 0.000 0.220 138 A C 2.193 179.787 177.584 0.018 0.000 1.170 138 A CA 1.819 53.869 52.037 0.021 0.000 0.636 138 A CB -0.630 18.380 19.000 0.017 0.000 0.810 138 A HN 0.481 nan 8.150 nan 0.000 0.448 139 A N -2.115 120.712 122.820 0.012 0.000 2.206 139 A HA 0.394 4.711 4.320 -0.004 0.000 0.211 139 A C 1.823 179.420 177.584 0.021 0.000 1.158 139 A CA 1.309 53.352 52.037 0.011 0.000 0.761 139 A CB -0.785 18.214 19.000 -0.002 0.000 0.801 139 A HN 1.879 nan 8.150 nan 0.000 0.473 140 G N -2.236 106.583 108.800 0.030 0.000 2.176 140 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.232 140 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.232 140 G C -0.118 174.813 174.900 0.053 0.000 0.986 140 G CA 0.120 45.242 45.100 0.038 0.000 0.643 140 G HN 0.320 nan 8.290 nan 0.000 0.522 141 L N 1.371 122.632 121.223 0.063 0.000 2.418 141 L HA 0.757 5.095 4.340 -0.004 0.000 0.265 141 L C 1.181 178.124 176.870 0.121 0.000 1.143 141 L CA 0.299 55.198 54.840 0.098 0.000 0.809 141 L CB 0.998 43.121 42.059 0.106 0.000 1.124 141 L HN 0.492 nan 8.230 nan 0.000 0.456 142 A N 1.035 123.949 122.820 0.157 0.000 2.425 142 A HA 0.552 4.870 4.320 -0.004 0.000 0.249 142 A C 0.115 177.811 177.584 0.186 0.000 1.084 142 A CA -0.038 52.078 52.037 0.133 0.000 0.781 142 A CB -0.202 18.859 19.000 0.103 0.000 1.019 142 A HN 0.755 nan 8.150 nan 0.000 0.490 143 T N -0.363 114.269 114.554 0.130 0.000 2.876 143 T HA 0.734 5.082 4.350 -0.004 0.000 0.289 143 T C -0.140 174.616 174.700 0.094 0.000 1.014 143 T CA -0.038 62.175 62.100 0.187 0.000 0.986 143 T CB 1.862 70.844 68.868 0.192 0.000 1.021 143 T HN 1.346 nan 8.240 nan 0.000 0.458 144 G N 1.005 109.862 108.800 0.095 0.000 2.542 144 G HA2 0.562 4.520 3.960 -0.004 0.000 0.311 144 G HA3 0.562 4.520 3.960 -0.004 0.000 0.311 144 G C -1.370 173.542 174.900 0.020 0.000 1.298 144 G CA -0.825 44.271 45.100 -0.006 0.000 0.973 144 G HN 0.740 nan 8.290 nan 0.000 0.487 145 N N 1.329 120.038 118.700 0.015 0.000 2.609 145 N HA 0.422 5.160 4.740 -0.004 0.000 0.268 145 N C -1.070 174.454 175.510 0.024 0.000 1.106 145 N CA -0.243 52.834 53.050 0.044 0.000 0.823 145 N CB 1.713 40.245 38.487 0.075 0.000 1.263 145 N HN 0.241 nan 8.380 nan 0.000 0.533 146 V N 1.130 121.049 119.914 0.008 0.000 2.667 146 V HA 0.830 4.948 4.120 -0.004 0.000 0.308 146 V C 0.034 176.148 176.094 0.033 0.000 1.048 146 V CA -0.616 61.692 62.300 0.014 0.000 0.928 146 V CB 1.620 33.427 31.823 -0.025 0.000 1.004 146 V HN 0.651 nan 8.190 nan 0.000 0.444 147 S N 1.180 116.912 115.700 0.054 0.000 2.565 147 S HA 0.337 4.805 4.470 -0.004 0.000 0.274 147 S C 0.473 175.116 174.600 0.072 0.000 1.144 147 S CA 0.184 58.425 58.200 0.068 0.000 0.849 147 S CB 1.948 65.218 63.200 0.117 0.000 1.103 147 S HN 1.024 nan 8.310 nan 0.000 0.455 148 T N 0.656 115.241 114.554 0.053 0.000 3.100 148 T HA 0.546 4.894 4.350 -0.004 0.000 0.253 148 T C 0.890 175.639 174.700 0.082 0.000 1.118 148 T CA 0.533 62.662 62.100 0.048 0.000 1.058 148 T CB -0.084 68.786 68.868 0.004 0.000 0.953 148 T HN 0.927 nan 8.240 nan 0.000 0.515 149 A N 1.367 124.251 122.820 0.106 0.000 2.274 149 A HA 0.577 4.895 4.320 -0.004 0.000 0.297 149 A C -0.041 177.632 177.584 0.148 0.000 1.191 149 A CA -0.903 51.209 52.037 0.125 0.000 0.889 149 A CB 0.453 19.503 19.000 0.084 0.000 1.294 149 A HN 0.490 nan 8.150 nan 0.000 0.506 150 E N -0.337 119.960 120.200 0.162 0.000 2.392 150 E HA 0.149 4.497 4.350 -0.004 0.000 0.264 150 E C 0.198 176.886 176.600 0.145 0.000 1.024 150 E CA -0.130 56.370 56.400 0.165 0.000 0.903 150 E CB 0.499 30.328 29.700 0.215 0.000 0.963 150 E HN 0.497 nan 8.360 nan 0.000 0.432 151 L N 2.457 123.750 121.223 0.116 0.000 2.456 151 L HA -0.201 4.137 4.340 -0.004 0.000 0.224 151 L C 1.744 178.586 176.870 -0.047 0.000 1.148 151 L CA 0.891 55.778 54.840 0.079 0.000 0.825 151 L CB -0.236 41.901 42.059 0.130 0.000 0.937 151 L HN 0.482 nan 8.230 nan 0.000 0.450 152 Q N -1.849 117.831 119.800 -0.200 0.000 2.432 152 Q HA -0.024 4.314 4.340 -0.004 0.000 0.205 152 Q C 0.604 176.280 176.000 -0.539 0.000 0.945 152 Q CA 0.208 55.639 55.803 -0.620 0.000 0.924 152 Q CB -0.284 27.610 28.738 -1.407 0.000 1.016 152 Q HN 0.394 nan 8.270 nan 0.000 0.503 153 H N -0.051 118.882 119.070 -0.229 0.000 2.871 153 H HA 0.198 4.752 4.556 -0.004 0.000 0.355 153 H C 1.201 176.525 175.328 -0.007 0.000 1.092 153 H CA 0.333 56.385 56.048 0.008 0.000 1.420 153 H CB 0.731 30.569 29.762 0.126 0.000 1.400 153 H HN 0.101 nan 8.280 nan 0.000 0.604 154 A N 3.436 125.935 122.820 -0.535 0.000 1.896 154 A HA -0.299 4.019 4.320 -0.004 0.000 0.220 154 A C 2.379 179.676 177.584 -0.479 0.000 1.206 154 A CA 2.686 54.440 52.037 -0.472 0.000 0.647 154 A CB -1.435 17.379 19.000 -0.310 0.000 0.828 154 A HN 0.879 nan 8.150 nan 0.000 0.455 155 T N 0.269 114.429 114.554 -0.656 0.000 2.652 155 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 155 T C -0.073 174.599 174.700 -0.046 0.000 1.039 155 T CA 1.955 63.945 62.100 -0.184 0.000 1.153 155 T CB -1.304 67.603 68.868 0.064 0.000 0.863 155 T HN 0.465 nan 8.240 nan 0.000 0.428 156 P HA 0.161 nan 4.420 nan 0.000 0.218 156 P C 1.569 178.850 177.300 -0.031 0.000 1.152 156 P CA 1.023 64.142 63.100 0.033 0.000 0.826 156 P CB -0.233 31.505 31.700 0.064 0.000 0.790 157 A N 0.611 123.369 122.820 -0.103 0.000 1.908 157 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 157 A C 2.317 179.797 177.584 -0.173 0.000 1.181 157 A CA 2.131 54.083 52.037 -0.140 0.000 0.627 157 A CB -1.728 17.161 19.000 -0.184 0.000 0.818 157 A HN 0.180 nan 8.150 nan 0.000 0.445 158 A N -0.901 121.795 122.820 -0.207 0.000 2.084 158 A HA -0.042 4.276 4.320 -0.004 0.000 0.221 158 A C 1.835 179.280 177.584 -0.232 0.000 1.161 158 A CA 1.727 53.603 52.037 -0.268 0.000 0.653 158 A CB -0.462 18.319 19.000 -0.366 0.000 0.802 158 A HN 0.439 nan 8.150 nan 0.000 0.457 159 L N -1.185 119.967 121.223 -0.119 0.000 2.446 159 L HA 0.024 4.362 4.340 -0.004 0.000 0.219 159 L C 1.838 178.667 176.870 -0.069 0.000 1.116 159 L CA 1.187 56.001 54.840 -0.044 0.000 0.844 159 L CB 0.358 42.480 42.059 0.105 0.000 0.970 159 L HN 0.396 nan 8.230 nan 0.000 0.457 160 V N -5.595 114.250 119.914 -0.115 0.000 3.485 160 V HA 0.670 4.788 4.120 -0.004 0.000 0.280 160 V C 0.596 176.584 176.094 -0.177 0.000 1.495 160 V CA 0.088 62.331 62.300 -0.095 0.000 1.018 160 V CB -0.113 31.698 31.823 -0.020 0.000 0.818 160 V HN 0.043 nan 8.190 nan 0.000 0.436 161 A N 0.195 122.836 122.820 -0.299 0.000 2.384 161 A HA 0.877 5.195 4.320 -0.004 0.000 0.312 161 A C -0.908 176.358 177.584 -0.531 0.000 1.113 161 A CA -0.537 51.328 52.037 -0.287 0.000 0.779 161 A CB 1.050 19.953 19.000 -0.161 0.000 1.307 161 A HN 0.535 nan 8.150 nan 0.000 0.436 162 H N 0.936 119.979 119.070 -0.045 0.000 3.036 162 H HA 0.482 5.036 4.556 -0.003 0.000 0.295 162 H C -1.050 174.260 175.328 -0.030 0.000 1.124 162 H CA -0.281 55.741 56.048 -0.043 0.000 1.507 162 H CB 1.062 30.806 29.762 -0.030 0.000 1.591 162 H HN 0.686 nan 8.280 nan 0.000 0.510 163 V N -0.149 119.785 119.914 0.033 0.000 3.007 163 V HA 0.369 4.487 4.120 -0.004 0.000 0.311 163 V C 1.228 177.337 176.094 0.026 0.000 1.120 163 V CA -0.776 61.543 62.300 0.031 0.000 0.980 163 V CB 1.852 33.681 31.823 0.011 0.000 1.033 163 V HN 0.661 nan 8.190 nan 0.000 0.429 164 T N -1.611 112.981 114.554 0.064 0.000 3.072 164 T HA 0.142 4.489 4.350 -0.004 0.000 0.266 164 T C 0.743 175.510 174.700 0.111 0.000 1.127 164 T CA 1.011 63.186 62.100 0.124 0.000 1.107 164 T CB -0.130 68.829 68.868 0.153 0.000 0.910 164 T HN 1.217 nan 8.240 nan 0.000 0.513 165 S N 0.328 116.060 115.700 0.054 0.000 2.572 165 S HA 0.432 4.900 4.470 -0.004 0.000 0.274 165 S C 0.786 175.405 174.600 0.031 0.000 1.150 165 S CA -1.037 57.192 58.200 0.050 0.000 0.944 165 S CB 1.528 64.769 63.200 0.069 0.000 1.071 165 S HN 0.464 nan 8.310 nan 0.000 0.479 166 R N 3.552 124.067 120.500 0.024 0.000 2.193 166 R HA 0.070 4.408 4.340 -0.004 0.000 0.229 166 R C 1.311 177.713 176.300 0.170 0.000 1.110 166 R CA 1.305 57.438 56.100 0.055 0.000 0.988 166 R CB -0.361 29.968 30.300 0.050 0.000 0.871 166 R HN 0.496 nan 8.270 nan 0.000 0.458 167 K N 0.352 120.828 120.400 0.127 0.000 2.362 167 K HA 0.022 4.340 4.320 -0.004 0.000 0.200 167 K C 0.083 176.777 176.600 0.157 0.000 1.046 167 K CA 0.682 57.038 56.287 0.115 0.000 0.952 167 K CB 0.072 32.592 32.500 0.035 0.000 0.753 167 K HN 0.183 nan 8.250 nan 0.000 0.466 168 c N 2.317 121.003 118.600 0.144 0.000 3.247 168 c HA 0.125 4.692 4.570 -0.004 0.000 0.573 168 c C 1.324 175.510 174.090 0.160 0.000 1.106 168 c CA -0.948 55.452 56.329 0.118 0.000 1.209 168 c CB -2.310 40.237 42.510 0.062 0.000 1.460 168 c HN 0.337 nan 8.230 nan 0.000 0.634 169 Y N 1.955 122.240 120.300 -0.026 0.000 2.034 169 Y HA 0.044 4.592 4.550 -0.004 0.000 0.269 169 Y C 1.975 177.832 175.900 -0.071 0.000 1.125 169 Y CA 2.109 60.186 58.100 -0.039 0.000 1.097 169 Y CB -0.784 37.660 38.460 -0.026 0.000 0.978 169 Y HN 0.506 nan 8.280 nan 0.000 0.480 170 G N -2.717 106.158 108.800 0.124 0.000 2.932 170 G HA2 0.372 4.330 3.960 -0.004 0.000 0.283 170 G HA3 0.372 4.330 3.960 -0.004 0.000 0.283 170 G C -2.091 172.815 174.900 0.010 0.000 1.336 170 G CA -1.133 43.971 45.100 0.008 0.000 1.056 170 G HN -0.091 nan 8.290 nan 0.000 0.522 171 P HA -0.170 nan 4.420 nan 0.000 0.215 171 P C 2.213 179.518 177.300 0.008 0.000 1.163 171 P CA 2.252 65.353 63.100 0.001 0.000 0.894 171 P CB 0.120 31.819 31.700 -0.001 0.000 0.791 172 S N -0.104 115.600 115.700 0.008 0.000 2.392 172 S HA -0.279 4.188 4.470 -0.004 0.000 0.225 172 S C 2.118 176.722 174.600 0.008 0.000 1.041 172 S CA 1.888 60.092 58.200 0.006 0.000 1.100 172 S CB -1.506 61.695 63.200 0.003 0.000 1.029 172 S HN 0.204 nan 8.310 nan 0.000 0.424 173 A N 1.191 124.018 122.820 0.013 0.000 1.908 173 A HA -0.129 4.189 4.320 -0.004 0.000 0.218 173 A C 2.356 179.953 177.584 0.021 0.000 1.181 173 A CA 2.154 54.198 52.037 0.013 0.000 0.627 173 A CB -1.465 17.546 19.000 0.018 0.000 0.818 173 A HN 0.528 nan 8.150 nan 0.000 0.445 174 T N 0.439 115.010 114.554 0.028 0.000 2.652 174 T HA -0.157 4.191 4.350 -0.004 0.000 0.267 174 T C 2.229 176.940 174.700 0.019 0.000 1.039 174 T CA 1.858 63.974 62.100 0.027 0.000 1.153 174 T CB -0.499 68.382 68.868 0.022 0.000 0.863 174 T HN 0.525 nan 8.240 nan 0.000 0.428 175 S N 0.893 116.602 115.700 0.014 0.000 2.387 175 S HA -0.177 4.290 4.470 -0.004 0.000 0.230 175 S C 2.059 176.664 174.600 0.009 0.000 1.035 175 S CA 1.457 59.664 58.200 0.011 0.000 1.014 175 S CB -0.300 62.905 63.200 0.008 0.000 0.836 175 S HN 0.620 nan 8.310 nan 0.000 0.466 176 E N 0.734 120.939 120.200 0.008 0.000 2.051 176 E HA -0.056 4.292 4.350 -0.004 0.000 0.189 176 E C 1.765 178.369 176.600 0.008 0.000 0.979 176 E CA 0.840 57.243 56.400 0.005 0.000 0.803 176 E CB 0.087 29.788 29.700 0.001 0.000 0.761 176 E HN 0.394 nan 8.360 nan 0.000 0.451 177 K N -1.055 119.353 120.400 0.013 0.000 2.276 177 K HA 0.167 4.484 4.320 -0.004 0.000 0.198 177 K C 0.191 176.806 176.600 0.026 0.000 1.052 177 K CA 0.252 56.550 56.287 0.018 0.000 0.984 177 K CB 0.825 33.338 32.500 0.020 0.000 0.836 177 K HN 0.038 nan 8.250 nan 0.000 0.490 178 c N 2.290 120.906 118.600 0.027 0.000 2.955 178 c HA 0.300 4.868 4.570 -0.004 0.000 0.262 178 c C -1.880 172.224 174.090 0.024 0.000 1.279 178 c CA -1.543 54.805 56.329 0.032 0.000 1.615 178 c CB 0.268 42.800 42.510 0.036 0.000 1.755 178 c HN 0.228 nan 8.230 nan 0.000 0.452 179 P HA -0.101 nan 4.420 nan 0.000 0.214 179 P C 1.790 179.100 177.300 0.016 0.000 1.163 179 P CA 1.721 64.830 63.100 0.015 0.000 0.883 179 P CB 0.131 31.837 31.700 0.011 0.000 0.788 180 G N -1.194 107.617 108.800 0.018 0.000 2.501 180 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.220 180 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.220 180 G C 1.164 176.076 174.900 0.020 0.000 1.114 180 G CA 0.887 45.997 45.100 0.018 0.000 0.757 180 G HN 0.355 nan 8.290 nan 0.000 0.559 181 N N -0.014 118.701 118.700 0.024 0.000 2.322 181 N HA 0.315 5.053 4.740 -0.004 0.000 0.181 181 N C 1.032 176.555 175.510 0.021 0.000 1.088 181 N CA 0.095 53.160 53.050 0.026 0.000 0.885 181 N CB 0.363 38.869 38.487 0.032 0.000 1.013 181 N HN 0.263 nan 8.380 nan 0.000 0.472 182 A N 0.961 123.792 122.820 0.018 0.000 2.566 182 A HA -0.033 4.284 4.320 -0.004 0.000 0.245 182 A C 1.260 178.854 177.584 0.016 0.000 1.056 182 A CA -0.074 51.972 52.037 0.016 0.000 0.757 182 A CB 0.030 19.038 19.000 0.013 0.000 0.979 182 A HN 0.287 nan 8.150 nan 0.000 0.508 183 L N 2.200 123.434 121.223 0.018 0.000 2.012 183 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 183 L C 2.648 179.528 176.870 0.016 0.000 1.073 183 L CA 2.615 57.468 54.840 0.022 0.000 0.748 183 L CB -0.467 41.611 42.059 0.031 0.000 0.891 183 L HN 0.893 nan 8.230 nan 0.000 0.431 184 E N -0.009 120.199 120.200 0.013 0.000 2.472 184 E HA -0.229 4.118 4.350 -0.004 0.000 0.200 184 E C 0.928 177.531 176.600 0.005 0.000 1.046 184 E CA 1.054 57.458 56.400 0.007 0.000 0.871 184 E CB -0.287 29.417 29.700 0.007 0.000 0.806 184 E HN 0.537 nan 8.360 nan 0.000 0.533 185 K N -0.153 120.251 120.400 0.006 0.000 2.618 185 K HA 0.267 4.584 4.320 -0.004 0.000 0.207 185 K C 0.523 177.126 176.600 0.004 0.000 1.058 185 K CA 0.253 56.543 56.287 0.004 0.000 1.086 185 K CB 0.760 33.264 32.500 0.006 0.000 0.827 185 K HN 0.222 nan 8.250 nan 0.000 0.481 186 G N 0.926 109.729 108.800 0.004 0.000 2.162 186 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.260 186 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.260 186 G C 0.475 175.379 174.900 0.007 0.000 0.976 186 G CA 0.035 45.137 45.100 0.003 0.000 0.655 186 G HN 0.516 nan 8.290 nan 0.000 0.533 187 G N -0.886 107.921 108.800 0.011 0.000 2.563 187 G HA2 0.518 4.476 3.960 -0.004 0.000 0.283 187 G HA3 0.518 4.476 3.960 -0.004 0.000 0.283 187 G C 0.848 175.759 174.900 0.019 0.000 1.309 187 G CA 0.129 45.237 45.100 0.014 0.000 1.022 187 G HN 0.293 nan 8.290 nan 0.000 0.501 188 K N -0.284 120.130 120.400 0.024 0.000 2.459 188 K HA 0.269 4.587 4.320 -0.004 0.000 0.193 188 K C 1.093 177.714 176.600 0.034 0.000 1.030 188 K CA 0.713 57.019 56.287 0.032 0.000 1.026 188 K CB 0.057 32.580 32.500 0.039 0.000 0.809 188 K HN 0.914 nan 8.250 nan 0.000 0.504 189 G N 1.155 109.971 108.800 0.027 0.000 2.541 189 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.686 189 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.686 189 G C -0.237 174.667 174.900 0.007 0.000 1.286 189 G CA -0.484 44.627 45.100 0.018 0.000 0.894 189 G HN 0.191 nan 8.290 nan 0.000 0.575 190 S N -0.850 114.845 115.700 -0.009 0.000 2.617 190 S HA 0.499 4.967 4.470 -0.004 0.000 0.255 190 S C 1.886 176.457 174.600 -0.048 0.000 1.318 190 S CA 0.140 58.328 58.200 -0.020 0.000 0.978 190 S CB 0.667 63.850 63.200 -0.028 0.000 0.961 190 S HN 0.910 nan 8.310 nan 0.000 0.582 191 I N 0.951 121.480 120.570 -0.068 0.000 2.163 191 I HA -0.216 3.952 4.170 -0.004 0.000 0.243 191 I C 2.701 178.732 176.117 -0.143 0.000 1.085 191 I CA 1.788 63.019 61.300 -0.115 0.000 1.347 191 I CB -1.087 36.810 38.000 -0.171 0.000 1.044 191 I HN 0.746 nan 8.210 nan 0.000 0.408 192 T N -0.037 114.401 114.554 -0.193 0.000 2.708 192 T HA -0.178 4.170 4.350 -0.004 0.000 0.266 192 T C 1.715 176.283 174.700 -0.221 0.000 1.037 192 T CA 1.351 63.281 62.100 -0.284 0.000 1.146 192 T CB -0.343 68.251 68.868 -0.458 0.000 0.865 192 T HN 0.415 nan 8.240 nan 0.000 0.435 193 E N 1.179 121.283 120.200 -0.160 0.000 2.110 193 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 193 E C 2.495 179.053 176.600 -0.071 0.000 0.988 193 E CA 0.913 57.245 56.400 -0.113 0.000 0.804 193 E CB -0.132 29.534 29.700 -0.057 0.000 0.745 193 E HN 0.575 nan 8.360 nan 0.000 0.458 194 Q N 0.196 119.967 119.800 -0.049 0.000 2.230 194 Q HA -0.108 4.230 4.340 -0.004 0.000 0.202 194 Q C 2.306 178.302 176.000 -0.007 0.000 0.963 194 Q CA 0.501 56.297 55.803 -0.011 0.000 0.866 194 Q CB -0.034 28.705 28.738 0.001 0.000 0.931 194 Q HN 0.209 nan 8.270 nan 0.000 0.452 195 L N 0.546 121.753 121.223 -0.027 0.000 1.994 195 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 195 L C 1.877 178.796 176.870 0.081 0.000 1.071 195 L CA 1.580 56.433 54.840 0.022 0.000 0.745 195 L CB -0.548 41.524 42.059 0.021 0.000 0.892 195 L HN 0.119 nan 8.230 nan 0.000 0.431 196 L N 0.359 121.595 121.223 0.022 0.000 2.127 196 L HA -0.192 4.146 4.340 -0.004 0.000 0.211 196 L C 2.362 179.209 176.870 -0.038 0.000 1.089 196 L CA 1.437 56.246 54.840 -0.052 0.000 0.757 196 L CB -1.536 40.367 42.059 -0.260 0.000 0.899 196 L HN 0.422 nan 8.230 nan 0.000 0.434 197 N N -0.455 118.235 118.700 -0.016 0.000 2.135 197 N HA -0.056 4.682 4.740 -0.004 0.000 0.186 197 N C 1.910 177.463 175.510 0.071 0.000 1.027 197 N CA 1.367 54.429 53.050 0.020 0.000 0.849 197 N CB -0.415 38.093 38.487 0.035 0.000 1.002 197 N HN 0.296 nan 8.380 nan 0.000 0.425 198 A N 0.945 123.812 122.820 0.078 0.000 1.927 198 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 198 A C 1.005 178.652 177.584 0.105 0.000 1.185 198 A CA 1.427 53.516 52.037 0.086 0.000 0.639 198 A CB -0.606 18.436 19.000 0.071 0.000 0.820 198 A HN 0.474 nan 8.150 nan 0.000 0.451 199 R N -1.871 118.726 120.500 0.162 0.000 3.084 199 R HA -0.138 4.200 4.340 -0.004 0.000 0.258 199 R C 0.003 176.337 176.300 0.058 0.000 0.914 199 R CA 0.154 56.360 56.100 0.177 0.000 0.646 199 R CB -1.910 28.504 30.300 0.191 0.000 1.330 199 R HN 1.005 nan 8.270 nan 0.000 0.465 200 A N 1.725 124.557 122.820 0.021 0.000 2.332 200 A HA 0.221 4.539 4.320 -0.004 0.000 0.258 200 A C 0.719 178.255 177.584 -0.080 0.000 1.087 200 A CA 0.132 52.170 52.037 0.001 0.000 0.802 200 A CB 0.425 19.437 19.000 0.020 0.000 1.042 200 A HN 0.610 nan 8.150 nan 0.000 0.489 201 D N -0.402 119.965 120.400 -0.055 0.000 2.097 201 D HA 0.056 4.694 4.640 -0.004 0.000 0.197 201 D C 0.101 176.317 176.300 -0.141 0.000 0.984 201 D CA 1.517 55.460 54.000 -0.095 0.000 0.826 201 D CB -0.033 40.733 40.800 -0.058 0.000 0.973 201 D HN 0.213 nan 8.370 nan 0.000 0.460 202 V N 0.128 119.975 119.914 -0.112 0.000 2.531 202 V HA 0.451 4.569 4.120 -0.004 0.000 0.301 202 V C -0.513 175.530 176.094 -0.086 0.000 1.034 202 V CA -0.564 61.665 62.300 -0.119 0.000 0.865 202 V CB 2.126 33.877 31.823 -0.120 0.000 0.995 202 V HN -0.047 nan 8.190 nan 0.000 0.424 203 T N 6.629 121.127 114.554 -0.093 0.000 2.949 203 T HA 0.653 5.001 4.350 -0.004 0.000 0.300 203 T C -0.801 173.879 174.700 -0.034 0.000 0.988 203 T CA -0.309 61.764 62.100 -0.045 0.000 0.993 203 T CB 0.750 69.595 68.868 -0.039 0.000 0.984 203 T HN 0.382 nan 8.240 nan 0.000 0.442 204 L N 2.657 123.893 121.223 0.022 0.000 2.409 204 L HA 0.920 5.258 4.340 -0.004 0.000 0.272 204 L C 0.505 177.457 176.870 0.137 0.000 0.980 204 L CA -0.669 54.234 54.840 0.105 0.000 0.826 204 L CB 1.993 44.169 42.059 0.195 0.000 1.268 204 L HN 0.872 nan 8.230 nan 0.000 0.407 205 G N 1.236 110.127 108.800 0.150 0.000 2.435 205 G HA2 0.567 4.525 3.960 -0.004 0.000 0.296 205 G HA3 0.567 4.525 3.960 -0.004 0.000 0.296 205 G C -1.027 173.958 174.900 0.141 0.000 1.240 205 G CA 0.104 45.300 45.100 0.160 0.000 0.872 205 G HN 0.760 nan 8.290 nan 0.000 0.480 206 G N -2.262 106.613 108.800 0.125 0.000 2.857 206 G HA2 0.622 4.580 3.960 -0.004 0.000 0.217 206 G HA3 0.622 4.580 3.960 -0.004 0.000 0.217 206 G C 0.954 175.918 174.900 0.107 0.000 1.357 206 G CA 0.358 45.521 45.100 0.104 0.000 1.033 206 G HN 2.309 nan 8.290 nan 0.000 0.571 207 G N -1.775 107.100 108.800 0.125 0.000 2.171 207 G HA2 0.142 4.100 3.960 -0.004 0.000 0.238 207 G HA3 0.142 4.100 3.960 -0.004 0.000 0.238 207 G C 1.109 176.153 174.900 0.240 0.000 1.039 207 G CA 1.001 46.213 45.100 0.186 0.000 0.759 207 G HN 1.616 nan 8.290 nan 0.000 0.501 208 A N -0.302 122.591 122.820 0.123 0.000 2.070 208 A HA 0.073 4.391 4.320 -0.004 0.000 0.220 208 A C 2.281 179.974 177.584 0.182 0.000 1.159 208 A CA 2.238 54.327 52.037 0.086 0.000 0.656 208 A CB -0.234 18.742 19.000 -0.040 0.000 0.800 208 A HN 0.460 nan 8.150 nan 0.000 0.453 209 K N -0.019 120.473 120.400 0.152 0.000 2.009 209 K HA -0.142 4.176 4.320 -0.004 0.000 0.210 209 K C 1.862 178.551 176.600 0.148 0.000 1.049 209 K CA 2.155 58.517 56.287 0.125 0.000 0.929 209 K CB -0.831 31.726 32.500 0.094 0.000 0.714 209 K HN 0.434 nan 8.250 nan 0.000 0.440 210 T N 0.925 115.586 114.554 0.179 0.000 2.803 210 T HA -0.125 4.223 4.350 -0.004 0.000 0.269 210 T C 1.521 176.236 174.700 0.025 0.000 1.052 210 T CA 1.203 63.367 62.100 0.107 0.000 1.136 210 T CB -0.319 68.615 68.868 0.111 0.000 0.864 210 T HN 0.149 nan 8.240 nan 0.000 0.467 211 F N 1.216 121.174 119.950 0.013 0.000 2.722 211 F HA 0.196 4.721 4.527 -0.004 0.000 0.298 211 F C 2.248 178.041 175.800 -0.010 0.000 1.175 211 F CA 0.082 58.075 58.000 -0.011 0.000 1.462 211 F CB -0.361 38.622 39.000 -0.027 0.000 1.111 211 F HN 0.151 nan 8.300 nan 0.000 0.592 212 A N -0.969 121.933 122.820 0.136 0.000 2.178 212 A HA 0.025 4.343 4.320 -0.004 0.000 0.211 212 A C 1.059 178.670 177.584 0.045 0.000 1.157 212 A CA 0.009 52.095 52.037 0.082 0.000 0.780 212 A CB -0.383 18.658 19.000 0.068 0.000 0.828 212 A HN 0.245 nan 8.150 nan 0.000 0.476 213 E N 0.165 120.379 120.200 0.024 0.000 2.392 213 E HA 0.254 4.601 4.350 -0.004 0.000 0.259 213 E C -0.140 176.464 176.600 0.006 0.000 1.108 213 E CA 0.094 56.499 56.400 0.008 0.000 0.916 213 E CB 0.596 30.292 29.700 -0.007 0.000 0.989 213 E HN 0.210 nan 8.360 nan 0.000 0.432 214 T N 0.202 114.763 114.554 0.012 0.000 2.824 214 T HA 0.504 4.852 4.350 -0.004 0.000 0.280 214 T C -0.412 174.301 174.700 0.021 0.000 0.995 214 T CA -0.705 61.408 62.100 0.021 0.000 1.009 214 T CB 0.994 69.878 68.868 0.027 0.000 0.955 214 T HN 0.484 nan 8.240 nan 0.000 0.452 215 A N 3.462 126.304 122.820 0.037 0.000 2.498 215 A HA 0.404 4.722 4.320 -0.004 0.000 0.239 215 A C 1.615 179.224 177.584 0.042 0.000 1.068 215 A CA 0.260 52.325 52.037 0.047 0.000 0.766 215 A CB -0.095 18.962 19.000 0.096 0.000 1.003 215 A HN 1.111 nan 8.150 nan 0.000 0.497 216 T N -0.967 113.607 114.554 0.032 0.000 3.081 216 T HA 0.508 4.856 4.350 -0.004 0.000 0.255 216 T C 0.593 175.305 174.700 0.021 0.000 1.113 216 T CA 0.834 62.948 62.100 0.023 0.000 1.082 216 T CB -0.223 68.655 68.868 0.015 0.000 0.939 216 T HN 1.731 nan 8.240 nan 0.000 0.506 217 A N -0.535 122.304 122.820 0.031 0.000 2.524 217 A HA 0.807 5.125 4.320 -0.004 0.000 0.303 217 A C 0.397 177.996 177.584 0.026 0.000 1.195 217 A CA -0.244 51.804 52.037 0.018 0.000 0.651 217 A CB 0.540 19.546 19.000 0.010 0.000 1.323 217 A HN 1.459 nan 8.150 nan 0.000 0.479 218 G N -0.820 107.972 108.800 -0.014 0.000 2.741 218 G HA2 -0.056 3.902 3.960 -0.004 0.000 0.222 218 G HA3 -0.056 3.902 3.960 -0.004 0.000 0.222 218 G C 0.408 175.201 174.900 -0.179 0.000 1.364 218 G CA 0.450 45.516 45.100 -0.056 0.000 0.866 218 G HN 0.948 nan 8.290 nan 0.000 0.555 219 E N -0.566 119.372 120.200 -0.435 0.000 2.147 219 E HA -0.137 4.211 4.350 -0.004 0.000 0.199 219 E C 1.575 177.699 176.600 -0.794 0.000 1.005 219 E CA 2.217 58.100 56.400 -0.861 0.000 0.810 219 E CB -0.063 28.579 29.700 -1.763 0.000 0.736 219 E HN 0.627 nan 8.360 nan 0.000 0.460 220 W N 1.734 123.021 121.300 -0.023 0.000 3.015 220 W HA 0.228 4.887 4.660 -0.001 0.000 0.429 220 W C 0.582 177.088 176.519 -0.020 0.000 0.976 220 W CA -0.725 56.606 57.345 -0.023 0.000 2.086 220 W CB -0.488 28.953 29.460 -0.032 0.000 1.125 220 W HN 0.046 nan 8.180 nan 0.000 0.721 221 Q N 0.409 120.259 119.800 0.083 0.000 2.315 221 Q HA 0.267 4.605 4.340 -0.004 0.000 0.289 221 Q C 1.454 177.488 176.000 0.057 0.000 1.044 221 Q CA 2.039 57.877 55.803 0.058 0.000 0.920 221 Q CB 0.608 29.352 28.738 0.009 0.000 1.214 221 Q HN 0.476 nan 8.270 nan 0.000 0.392 222 G N 2.996 111.829 108.800 0.054 0.000 2.253 222 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.251 222 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.251 222 G C -0.263 174.673 174.900 0.059 0.000 0.998 222 G CA 0.400 45.527 45.100 0.045 0.000 0.621 222 G HN 0.528 nan 8.290 nan 0.000 0.524 223 K N 2.148 122.604 120.400 0.093 0.000 2.172 223 K HA 0.601 4.919 4.320 -0.004 0.000 0.276 223 K C 0.950 177.592 176.600 0.070 0.000 1.013 223 K CA 0.315 56.660 56.287 0.097 0.000 0.913 223 K CB 1.111 33.710 32.500 0.164 0.000 1.055 223 K HN 0.434 nan 8.250 nan 0.000 0.461 224 T N 0.153 114.736 114.554 0.049 0.000 2.903 224 T HA 0.052 4.400 4.350 -0.004 0.000 0.314 224 T C 1.357 176.070 174.700 0.021 0.000 1.078 224 T CA -0.406 61.715 62.100 0.036 0.000 1.114 224 T CB 0.364 69.259 68.868 0.044 0.000 0.987 224 T HN 0.336 nan 8.240 nan 0.000 0.548 225 L N 1.000 122.224 121.223 0.001 0.000 2.127 225 L HA 0.008 4.346 4.340 -0.004 0.000 0.211 225 L C 2.987 179.906 176.870 0.082 0.000 1.089 225 L CA 1.653 56.470 54.840 -0.039 0.000 0.757 225 L CB -0.852 41.098 42.059 -0.182 0.000 0.899 225 L HN 0.781 nan 8.230 nan 0.000 0.434 226 R N 0.019 120.621 120.500 0.170 0.000 2.073 226 R HA -0.178 4.160 4.340 -0.004 0.000 0.234 226 R C 2.158 178.470 176.300 0.020 0.000 1.134 226 R CA 1.630 57.816 56.100 0.143 0.000 0.952 226 R CB -0.124 30.231 30.300 0.093 0.000 0.850 226 R HN 0.433 nan 8.270 nan 0.000 0.433 227 E N 0.184 120.389 120.200 0.007 0.000 2.077 227 E HA -0.284 4.064 4.350 -0.004 0.000 0.193 227 E C 2.075 178.625 176.600 -0.083 0.000 0.989 227 E CA 1.433 57.826 56.400 -0.012 0.000 0.800 227 E CB -0.095 29.620 29.700 0.024 0.000 0.746 227 E HN 0.471 nan 8.360 nan 0.000 0.452 228 Q N 0.746 120.451 119.800 -0.159 0.000 2.096 228 Q HA -0.215 4.122 4.340 -0.004 0.000 0.204 228 Q C 2.156 177.846 176.000 -0.517 0.000 0.982 228 Q CA 1.612 57.135 55.803 -0.467 0.000 0.850 228 Q CB -0.161 28.252 28.738 -0.542 0.000 0.901 228 Q HN 0.234 nan 8.270 nan 0.000 0.422 229 A N 0.711 123.325 122.820 -0.343 0.000 1.883 229 A HA -0.283 4.035 4.320 -0.004 0.000 0.217 229 A C 1.991 179.427 177.584 -0.246 0.000 1.186 229 A CA 1.865 53.673 52.037 -0.381 0.000 0.624 229 A CB -0.692 18.246 19.000 -0.103 0.000 0.822 229 A HN 0.601 nan 8.150 nan 0.000 0.444 230 Q N -0.806 118.921 119.800 -0.122 0.000 2.050 230 Q HA -0.098 4.240 4.340 -0.004 0.000 0.202 230 Q C 2.414 178.382 176.000 -0.052 0.000 0.980 230 Q CA 1.411 57.184 55.803 -0.050 0.000 0.840 230 Q CB -0.411 28.312 28.738 -0.026 0.000 0.898 230 Q HN 0.673 nan 8.270 nan 0.000 0.424 231 A N 1.209 123.984 122.820 -0.075 0.000 2.070 231 A HA -0.163 4.155 4.320 -0.004 0.000 0.220 231 A C 1.860 179.430 177.584 -0.023 0.000 1.159 231 A CA 1.096 53.129 52.037 -0.006 0.000 0.656 231 A CB -0.283 18.772 19.000 0.091 0.000 0.800 231 A HN 0.204 nan 8.150 nan 0.000 0.453 232 R N -1.742 118.647 120.500 -0.184 0.000 2.299 232 R HA 0.195 4.532 4.340 -0.004 0.000 0.197 232 R C 1.232 177.518 176.300 -0.023 0.000 0.971 232 R CA 0.585 56.581 56.100 -0.174 0.000 1.030 232 R CB 0.039 30.060 30.300 -0.465 0.000 0.932 232 R HN 0.666 nan 8.270 nan 0.000 0.477 233 G N -0.479 108.336 108.800 0.025 0.000 2.168 233 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.197 233 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.197 233 G C -0.443 174.582 174.900 0.207 0.000 0.997 233 G CA -0.679 44.485 45.100 0.107 0.000 0.658 233 G HN 0.119 nan 8.290 nan 0.000 0.513 234 Y N 2.109 122.376 120.300 -0.054 0.000 2.442 234 Y HA 0.408 4.956 4.550 -0.003 0.000 0.330 234 Y C 1.238 177.099 175.900 -0.065 0.000 1.129 234 Y CA -0.824 57.239 58.100 -0.062 0.000 1.365 234 Y CB 0.704 39.118 38.460 -0.077 0.000 1.233 234 Y HN 0.506 nan 8.280 nan 0.000 0.529 235 Q N 2.790 122.607 119.800 0.029 0.000 2.349 235 Q HA 0.512 4.850 4.340 -0.004 0.000 0.254 235 Q C -1.501 174.467 176.000 -0.054 0.000 0.980 235 Q CA -0.779 55.016 55.803 -0.015 0.000 0.924 235 Q CB 0.884 29.602 28.738 -0.034 0.000 1.209 235 Q HN 0.427 nan 8.270 nan 0.000 0.445 236 L N 3.638 124.827 121.223 -0.057 0.000 2.312 236 L HA 0.472 4.810 4.340 -0.004 0.000 0.281 236 L C -0.297 176.495 176.870 -0.131 0.000 1.070 236 L CA -0.490 54.279 54.840 -0.119 0.000 0.805 236 L CB 1.815 43.798 42.059 -0.127 0.000 1.174 236 L HN 0.657 nan 8.230 nan 0.000 0.434 237 V N -0.396 119.400 119.914 -0.197 0.000 2.789 237 V HA 0.771 4.889 4.120 -0.004 0.000 0.311 237 V C 0.128 176.025 176.094 -0.328 0.000 1.073 237 V CA -0.093 62.106 62.300 -0.169 0.000 0.921 237 V CB 1.782 33.561 31.823 -0.074 0.000 1.009 237 V HN 0.748 nan 8.190 nan 0.000 0.426 238 S N 0.719 116.308 115.700 -0.185 0.000 2.666 238 S HA 0.378 4.846 4.470 -0.004 0.000 0.239 238 S C -0.010 174.668 174.600 0.130 0.000 1.031 238 S CA 0.289 58.371 58.200 -0.197 0.000 1.015 238 S CB -0.426 62.702 63.200 -0.121 0.000 0.981 238 S HN 1.135 nan 8.310 nan 0.000 0.547 239 D N -0.527 120.037 120.400 0.273 0.000 2.596 239 D HA 0.739 5.377 4.640 -0.004 0.000 0.262 239 D C 0.881 177.339 176.300 0.264 0.000 1.210 239 D CA -0.490 53.698 54.000 0.314 0.000 0.873 239 D CB 0.850 41.728 40.800 0.130 0.000 1.408 239 D HN -0.045 nan 8.370 nan 0.000 0.441 240 A N 0.324 123.182 122.820 0.063 0.000 1.933 240 A HA 0.089 4.407 4.320 -0.004 0.000 0.218 240 A C 2.168 179.758 177.584 0.009 0.000 1.175 240 A CA 2.263 54.280 52.037 -0.034 0.000 0.628 240 A CB -1.383 17.559 19.000 -0.096 0.000 0.814 240 A HN 0.708 nan 8.150 nan 0.000 0.444 241 A N 0.477 123.310 122.820 0.022 0.000 1.858 241 A HA -0.132 4.186 4.320 -0.004 0.000 0.216 241 A C 2.533 180.131 177.584 0.024 0.000 1.190 241 A CA 2.574 54.619 52.037 0.015 0.000 0.617 241 A CB -1.139 17.869 19.000 0.014 0.000 0.827 241 A HN 0.956 nan 8.150 nan 0.000 0.443 242 S N -0.112 115.614 115.700 0.044 0.000 2.382 242 S HA -0.158 4.310 4.470 -0.004 0.000 0.228 242 S C 1.831 176.459 174.600 0.047 0.000 1.027 242 S CA 1.405 59.628 58.200 0.037 0.000 0.991 242 S CB -0.727 62.493 63.200 0.033 0.000 0.823 242 S HN 0.501 nan 8.310 nan 0.000 0.469 243 L N 2.510 123.790 121.223 0.095 0.000 2.083 243 L HA -0.018 4.320 4.340 -0.004 0.000 0.209 243 L C 1.930 178.815 176.870 0.025 0.000 1.083 243 L CA 1.756 56.654 54.840 0.097 0.000 0.752 243 L CB -0.992 41.158 42.059 0.153 0.000 0.899 243 L HN 0.332 nan 8.230 nan 0.000 0.433 244 N N -1.362 117.342 118.700 0.007 0.000 2.396 244 N HA -0.115 4.623 4.740 -0.004 0.000 0.180 244 N C 1.450 176.954 175.510 -0.011 0.000 1.028 244 N CA 0.992 54.034 53.050 -0.012 0.000 0.893 244 N CB 0.094 38.571 38.487 -0.018 0.000 0.967 244 N HN 0.384 nan 8.380 nan 0.000 0.440 245 S N 0.309 116.007 115.700 -0.004 0.000 2.489 245 S HA 0.034 4.502 4.470 -0.004 0.000 0.228 245 S C 0.762 175.355 174.600 -0.012 0.000 0.995 245 S CA 0.077 58.274 58.200 -0.006 0.000 0.934 245 S CB 0.307 63.505 63.200 -0.003 0.000 0.771 245 S HN 0.015 nan 8.310 nan 0.000 0.522 246 V N 3.350 123.256 119.914 -0.014 0.000 2.585 246 V HA 0.083 4.201 4.120 -0.004 0.000 0.296 246 V C 1.343 177.420 176.094 -0.029 0.000 1.035 246 V CA 0.691 62.977 62.300 -0.023 0.000 1.084 246 V CB 0.899 32.705 31.823 -0.028 0.000 0.953 246 V HN 0.529 nan 8.190 nan 0.000 0.483 247 T N 1.408 115.944 114.554 -0.029 0.000 2.987 247 T HA 0.255 4.603 4.350 -0.004 0.000 0.248 247 T C 0.365 175.044 174.700 -0.034 0.000 0.997 247 T CA -0.212 61.871 62.100 -0.029 0.000 1.013 247 T CB 0.445 69.302 68.868 -0.019 0.000 1.077 247 T HN 0.503 nan 8.240 nan 0.000 0.483 248 E N 0.776 120.955 120.200 -0.035 0.000 2.212 248 E HA 0.753 5.101 4.350 -0.004 0.000 0.268 248 E C -1.298 175.271 176.600 -0.052 0.000 0.902 248 E CA -0.480 55.897 56.400 -0.037 0.000 0.779 248 E CB 1.962 31.646 29.700 -0.026 0.000 1.172 248 E HN 0.422 nan 8.360 nan 0.000 0.409 249 A N 3.729 126.513 122.820 -0.060 0.000 2.684 249 A HA 0.541 4.859 4.320 -0.004 0.000 0.289 249 A C -1.153 176.390 177.584 -0.068 0.000 1.139 249 A CA -0.832 51.157 52.037 -0.080 0.000 0.793 249 A CB -0.227 18.712 19.000 -0.101 0.000 1.334 249 A HN 0.708 nan 8.150 nan 0.000 0.408 250 N N -0.035 118.631 118.700 -0.057 0.000 3.157 250 N HA 0.369 5.107 4.740 -0.004 0.000 0.291 250 N C 0.455 175.947 175.510 -0.030 0.000 1.515 250 N CA -0.772 52.258 53.050 -0.034 0.000 0.807 250 N CB 0.540 39.018 38.487 -0.015 0.000 1.672 250 N HN 0.012 nan 8.380 nan 0.000 0.592 251 Q N -0.612 119.185 119.800 -0.005 0.000 2.226 251 Q HA -0.075 4.263 4.340 -0.004 0.000 0.204 251 Q C 0.915 176.930 176.000 0.025 0.000 0.975 251 Q CA 1.558 57.368 55.803 0.012 0.000 0.866 251 Q CB -0.159 28.596 28.738 0.027 0.000 0.915 251 Q HN 0.606 nan 8.270 nan 0.000 0.440 252 Q N -0.188 119.623 119.800 0.019 0.000 2.250 252 Q HA 0.065 4.403 4.340 -0.004 0.000 0.200 252 Q C 0.346 176.362 176.000 0.027 0.000 0.941 252 Q CA 0.676 56.496 55.803 0.029 0.000 0.872 252 Q CB 0.472 29.224 28.738 0.023 0.000 0.965 252 Q HN 0.165 nan 8.270 nan 0.000 0.480 253 K N 1.329 121.729 120.400 0.001 0.000 2.954 253 K HA 0.267 4.585 4.320 -0.004 0.000 0.171 253 K C -2.606 173.955 176.600 -0.066 0.000 1.079 253 K CA -1.431 54.848 56.287 -0.013 0.000 0.908 253 K CB 1.796 34.288 32.500 -0.013 0.000 1.142 253 K HN 0.004 nan 8.250 nan 0.000 0.613 254 P HA 0.029 nan 4.420 nan 0.000 0.275 254 P C -0.721 176.379 177.300 -0.333 0.000 1.227 254 P CA -0.639 62.302 63.100 -0.265 0.000 0.781 254 P CB 1.033 32.479 31.700 -0.423 0.000 0.906 255 L N 4.285 125.335 121.223 -0.288 0.000 2.289 255 L HA 0.481 4.819 4.340 -0.004 0.000 0.285 255 L C -0.810 175.890 176.870 -0.283 0.000 1.049 255 L CA -0.562 54.138 54.840 -0.232 0.000 0.804 255 L CB 0.652 42.623 42.059 -0.145 0.000 1.195 255 L HN 0.212 nan 8.230 nan 0.000 0.428 256 L N 5.133 126.214 121.223 -0.237 0.000 2.415 256 L HA 0.748 5.086 4.340 -0.004 0.000 0.268 256 L C -0.261 176.444 176.870 -0.275 0.000 0.984 256 L CA 0.003 54.712 54.840 -0.217 0.000 0.853 256 L CB 1.354 43.348 42.059 -0.109 0.000 1.215 256 L HN 0.667 nan 8.230 nan 0.000 0.419 257 G N 5.740 114.352 108.800 -0.313 0.000 2.335 257 G HA2 0.587 4.545 3.960 -0.004 0.000 0.314 257 G HA3 0.587 4.545 3.960 -0.004 0.000 0.314 257 G C -1.107 173.306 174.900 -0.811 0.000 1.129 257 G CA -0.439 44.280 45.100 -0.635 0.000 0.912 257 G HN 0.522 nan 8.290 nan 0.000 0.443 258 L N 2.872 123.547 121.223 -0.914 0.000 2.353 258 L HA 0.352 4.690 4.340 -0.004 0.000 0.270 258 L C -0.269 176.227 176.870 -0.623 0.000 1.003 258 L CA -0.653 53.816 54.840 -0.617 0.000 0.862 258 L CB 1.150 42.910 42.059 -0.498 0.000 1.221 258 L HN 0.549 nan 8.230 nan 0.000 0.430 259 F N 1.573 121.490 119.950 -0.055 0.000 2.664 259 F HA 0.530 5.055 4.527 -0.003 0.000 0.303 259 F C 1.021 176.809 175.800 -0.019 0.000 1.092 259 F CA -0.331 57.647 58.000 -0.037 0.000 1.305 259 F CB 0.446 39.426 39.000 -0.033 0.000 1.054 259 F HN 0.452 nan 8.300 nan 0.000 0.565 260 A N -0.574 122.304 122.820 0.097 0.000 2.605 260 A HA 0.366 4.684 4.320 -0.004 0.000 0.294 260 A C 0.124 177.741 177.584 0.055 0.000 1.062 260 A CA -0.671 51.413 52.037 0.079 0.000 0.682 260 A CB 0.540 19.598 19.000 0.096 0.000 1.278 260 A HN -0.045 nan 8.150 nan 0.000 0.410 261 D N 0.661 121.092 120.400 0.051 0.000 2.117 261 D HA 0.003 4.641 4.640 -0.004 0.000 0.197 261 D C 1.312 177.659 176.300 0.079 0.000 0.987 261 D CA 2.495 56.529 54.000 0.057 0.000 0.829 261 D CB 0.218 41.045 40.800 0.045 0.000 0.961 261 D HN 0.727 nan 8.370 nan 0.000 0.460 262 G N -0.291 108.552 108.800 0.071 0.000 3.356 262 G HA2 0.160 4.118 3.960 -0.004 0.000 0.178 262 G HA3 0.160 4.118 3.960 -0.004 0.000 0.178 262 G C -0.012 174.939 174.900 0.084 0.000 1.175 262 G CA -0.420 44.729 45.100 0.081 0.000 0.840 262 G HN -0.021 nan 8.290 nan 0.000 0.658 263 N N 0.674 119.412 118.700 0.063 0.000 2.482 263 N HA 0.210 4.948 4.740 -0.004 0.000 0.260 263 N C 0.172 175.724 175.510 0.069 0.000 1.236 263 N CA 0.162 53.257 53.050 0.074 0.000 0.938 263 N CB 0.868 39.391 38.487 0.060 0.000 1.128 263 N HN 0.281 nan 8.380 nan 0.000 0.448 264 M N 1.965 121.611 119.600 0.077 0.000 2.240 264 M HA 0.161 4.639 4.480 -0.004 0.000 0.333 264 M C -1.688 174.636 176.300 0.041 0.000 1.110 264 M CA -1.219 54.119 55.300 0.063 0.000 1.173 264 M CB 0.034 32.669 32.600 0.058 0.000 1.458 264 M HN 0.284 nan 8.290 nan 0.000 0.458 265 P HA 0.005 nan 4.420 nan 0.000 0.264 265 P C -0.779 176.531 177.300 0.016 0.000 1.179 265 P CA -0.073 63.042 63.100 0.025 0.000 0.763 265 P CB 0.182 31.896 31.700 0.024 0.000 0.806 266 V N 4.166 124.094 119.914 0.024 0.000 2.775 266 V HA 0.085 4.202 4.120 -0.004 0.000 0.299 266 V C 2.320 178.428 176.094 0.022 0.000 1.062 266 V CA -0.064 62.245 62.300 0.014 0.000 1.063 266 V CB 0.596 32.439 31.823 0.033 0.000 0.994 266 V HN 0.649 nan 8.190 nan 0.000 0.483 267 R N 2.153 122.637 120.500 -0.026 0.000 2.073 267 R HA -0.045 4.293 4.340 -0.004 0.000 0.229 267 R C -0.221 176.224 176.300 0.240 0.000 1.120 267 R CA 1.100 57.197 56.100 -0.006 0.000 0.967 267 R CB 0.198 30.357 30.300 -0.236 0.000 0.862 267 R HN 0.629 nan 8.270 nan 0.000 0.436 268 W N 0.482 121.778 121.300 -0.007 0.000 2.666 268 W HA 0.416 5.074 4.660 -0.003 0.000 0.334 268 W C -0.414 176.097 176.519 -0.014 0.000 1.051 268 W CA -1.107 56.233 57.345 -0.008 0.000 1.224 268 W CB 0.905 30.355 29.460 -0.017 0.000 1.405 268 W HN -0.099 nan 8.180 nan 0.000 0.513 269 L N 1.807 123.154 121.223 0.207 0.000 2.344 269 L HA 0.901 5.238 4.340 -0.004 0.000 0.272 269 L C 0.456 177.365 176.870 0.065 0.000 1.035 269 L CA -0.169 54.733 54.840 0.103 0.000 0.807 269 L CB 1.252 43.349 42.059 0.062 0.000 1.237 269 L HN 0.586 nan 8.230 nan 0.000 0.442 270 G N 2.522 111.348 108.800 0.044 0.000 2.519 270 G HA2 0.492 4.450 3.960 -0.004 0.000 0.292 270 G HA3 0.492 4.450 3.960 -0.004 0.000 0.292 270 G C -3.121 171.791 174.900 0.020 0.000 1.507 270 G CA -0.515 44.599 45.100 0.022 0.000 0.806 270 G HN 0.352 nan 8.290 nan 0.000 0.523 271 P HA 0.282 nan 4.420 nan 0.000 0.274 271 P C -0.396 176.911 177.300 0.012 0.000 1.246 271 P CA -0.343 62.766 63.100 0.015 0.000 0.795 271 P CB 1.383 33.094 31.700 0.019 0.000 1.006 272 K N 0.581 120.983 120.400 0.002 0.000 2.258 272 K HA 0.420 4.738 4.320 -0.004 0.000 0.264 272 K C 0.140 176.742 176.600 0.003 0.000 1.007 272 K CA -0.561 55.715 56.287 -0.018 0.000 0.941 272 K CB 0.322 32.806 32.500 -0.025 0.000 0.966 272 K HN 0.542 nan 8.250 nan 0.000 0.480 273 A N 1.767 124.579 122.820 -0.013 0.000 2.406 273 A HA 0.248 4.565 4.320 -0.004 0.000 0.243 273 A C 0.052 177.675 177.584 0.066 0.000 1.082 273 A CA 0.192 52.268 52.037 0.064 0.000 0.786 273 A CB 0.641 19.714 19.000 0.122 0.000 1.029 273 A HN 0.740 nan 8.150 nan 0.000 0.495 274 T N -0.794 113.825 114.554 0.110 0.000 2.843 274 T HA 0.432 4.780 4.350 -0.004 0.000 0.302 274 T C -1.239 173.573 174.700 0.187 0.000 1.232 274 T CA -0.434 61.737 62.100 0.120 0.000 1.009 274 T CB 0.703 69.625 68.868 0.091 0.000 1.254 274 T HN 0.696 nan 8.240 nan 0.000 0.504 275 Y N 3.627 123.938 120.300 0.019 0.000 2.721 275 Y HA 0.189 4.737 4.550 -0.004 0.000 0.329 275 Y C 1.068 176.991 175.900 0.038 0.000 1.211 275 Y CA 0.638 58.720 58.100 -0.031 0.000 1.512 275 Y CB -0.686 37.706 38.460 -0.113 0.000 1.249 275 Y HN 0.933 nan 8.280 nan 0.000 0.549 276 H N 2.019 121.062 119.070 -0.045 0.000 2.776 276 H HA -0.184 4.370 4.556 -0.004 0.000 0.300 276 H C 1.509 176.802 175.328 -0.058 0.000 1.161 276 H CA 0.653 56.601 56.048 -0.166 0.000 1.147 276 H CB -1.478 28.034 29.762 -0.417 0.000 1.366 276 H HN 0.841 nan 8.280 nan 0.000 0.397 277 G N 0.756 109.635 108.800 0.131 0.000 2.432 277 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.219 277 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.219 277 G C 1.638 176.579 174.900 0.067 0.000 1.135 277 G CA 0.696 45.850 45.100 0.091 0.000 0.767 277 G HN 0.653 nan 8.290 nan 0.000 0.550 278 N N 0.580 119.322 118.700 0.069 0.000 2.515 278 N HA 0.026 4.764 4.740 -0.004 0.000 0.185 278 N C 1.763 177.279 175.510 0.010 0.000 1.109 278 N CA 0.612 53.688 53.050 0.043 0.000 0.903 278 N CB -0.019 38.496 38.487 0.047 0.000 0.969 278 N HN 0.452 nan 8.380 nan 0.000 0.450 279 I N 0.286 120.850 120.570 -0.009 0.000 3.136 279 I HA -0.001 4.167 4.170 -0.004 0.000 0.262 279 I C 1.041 177.138 176.117 -0.032 0.000 1.132 279 I CA 0.371 61.641 61.300 -0.050 0.000 1.450 279 I CB 0.022 37.937 38.000 -0.141 0.000 1.315 279 I HN -0.171 nan 8.210 nan 0.000 0.460 280 D N 1.366 121.756 120.400 -0.016 0.000 2.277 280 D HA 0.045 4.682 4.640 -0.004 0.000 0.208 280 D C 0.591 176.894 176.300 0.005 0.000 0.962 280 D CA 0.988 54.983 54.000 -0.007 0.000 0.865 280 D CB 0.208 41.008 40.800 0.000 0.000 0.939 280 D HN 0.249 nan 8.370 nan 0.000 0.510 281 K N 0.415 120.824 120.400 0.015 0.000 2.221 281 K HA 0.473 4.791 4.320 -0.004 0.000 0.243 281 K C -2.516 174.096 176.600 0.019 0.000 0.968 281 K CA -1.792 54.507 56.287 0.020 0.000 0.846 281 K CB 1.775 34.292 32.500 0.030 0.000 1.141 281 K HN -0.204 nan 8.250 nan 0.000 0.434 282 P HA 0.080 nan 4.420 nan 0.000 0.274 282 P C -1.184 176.132 177.300 0.027 0.000 1.237 282 P CA -0.428 62.683 63.100 0.018 0.000 0.793 282 P CB 0.610 32.319 31.700 0.014 0.000 0.977 283 A N 1.479 124.316 122.820 0.028 0.000 2.462 283 A HA 0.316 4.633 4.320 -0.004 0.000 0.243 283 A C -0.033 177.578 177.584 0.045 0.000 1.076 283 A CA -0.096 51.966 52.037 0.042 0.000 0.773 283 A CB -0.205 18.820 19.000 0.041 0.000 1.010 283 A HN 0.365 nan 8.150 nan 0.000 0.493 284 V N 1.947 121.897 119.914 0.060 0.000 2.532 284 V HA 0.508 4.626 4.120 -0.004 0.000 0.295 284 V C 0.405 176.552 176.094 0.088 0.000 1.041 284 V CA -0.240 62.092 62.300 0.054 0.000 0.926 284 V CB 1.809 33.657 31.823 0.042 0.000 0.992 284 V HN 0.936 nan 8.190 nan 0.000 0.457 285 T N 2.961 117.549 114.554 0.057 0.000 2.809 285 T HA 0.312 4.660 4.350 -0.004 0.000 0.284 285 T C -0.203 174.496 174.700 -0.000 0.000 0.992 285 T CA -0.309 61.837 62.100 0.077 0.000 0.957 285 T CB 0.814 69.692 68.868 0.016 0.000 0.942 285 T HN 0.754 nan 8.240 nan 0.000 0.439 286 c N 3.163 121.741 118.600 -0.035 0.000 2.676 286 c HA 0.558 5.126 4.570 -0.004 0.000 0.416 286 c C 1.204 175.118 174.090 -0.293 0.000 1.299 286 c CA -0.412 55.800 56.329 -0.195 0.000 2.048 286 c CB -0.277 42.022 42.510 -0.352 0.000 2.713 286 c HN 0.819 nan 8.230 nan 0.000 0.624 287 T N 3.387 117.813 114.554 -0.212 0.000 2.887 287 T HA 0.441 4.789 4.350 -0.004 0.000 0.288 287 T C -2.648 171.963 174.700 -0.149 0.000 1.021 287 T CA -0.638 61.341 62.100 -0.202 0.000 1.000 287 T CB 1.794 70.608 68.868 -0.090 0.000 1.034 287 T HN 0.378 nan 8.240 nan 0.000 0.467 288 P HA 0.136 nan 4.420 nan 0.000 0.268 288 P C -0.475 176.885 177.300 0.101 0.000 1.205 288 P CA -0.451 62.703 63.100 0.089 0.000 0.771 288 P CB 0.371 32.117 31.700 0.076 0.000 0.858 289 N N 4.167 122.962 118.700 0.159 0.000 2.431 289 N HA 0.055 4.793 4.740 -0.004 0.000 0.265 289 N C -1.657 173.894 175.510 0.068 0.000 1.184 289 N CA -1.850 51.260 53.050 0.099 0.000 0.943 289 N CB 0.031 38.578 38.487 0.100 0.000 1.080 289 N HN 0.180 nan 8.380 nan 0.000 0.477 290 P HA -0.106 nan 4.420 nan 0.000 0.218 290 P C 0.342 177.661 177.300 0.031 0.000 1.148 290 P CA 1.321 64.441 63.100 0.033 0.000 0.822 290 P CB 0.251 31.965 31.700 0.024 0.000 0.784 291 Q N -0.568 119.252 119.800 0.032 0.000 2.365 291 Q HA 0.029 4.367 4.340 -0.004 0.000 0.203 291 Q C 1.879 177.895 176.000 0.027 0.000 0.929 291 Q CA -0.032 55.788 55.803 0.027 0.000 0.948 291 Q CB -0.184 28.570 28.738 0.026 0.000 1.043 291 Q HN 0.433 nan 8.270 nan 0.000 0.505 292 R N 0.445 120.964 120.500 0.032 0.000 2.189 292 R HA -0.052 4.286 4.340 -0.004 0.000 0.223 292 R C 0.157 176.462 176.300 0.008 0.000 1.092 292 R CA 0.448 56.562 56.100 0.023 0.000 0.989 292 R CB -0.385 29.937 30.300 0.036 0.000 0.876 292 R HN 0.102 nan 8.270 nan 0.000 0.457 293 N N 0.522 119.229 118.700 0.011 0.000 5.327 293 N HA -0.198 4.540 4.740 -0.004 0.000 0.365 293 N C -0.564 174.941 175.510 -0.009 0.000 1.191 293 N CA 1.348 54.400 53.050 0.004 0.000 2.668 293 N CB -0.429 38.061 38.487 0.005 0.000 0.533 293 N HN 0.338 nan 8.380 nan 0.000 0.758 294 D N -0.739 119.656 120.400 -0.008 0.000 2.392 294 D HA 0.143 4.781 4.640 -0.004 0.000 0.206 294 D C 1.510 177.796 176.300 -0.024 0.000 1.046 294 D CA 1.104 55.095 54.000 -0.016 0.000 0.865 294 D CB 0.181 40.977 40.800 -0.008 0.000 0.969 294 D HN 0.474 nan 8.370 nan 0.000 0.509 295 S N -0.986 114.706 115.700 -0.014 0.000 2.528 295 S HA 0.098 4.566 4.470 -0.004 0.000 0.219 295 S C 0.676 175.262 174.600 -0.022 0.000 0.985 295 S CA -0.307 57.889 58.200 -0.006 0.000 0.914 295 S CB 0.252 63.461 63.200 0.015 0.000 0.776 295 S HN -0.062 nan 8.310 nan 0.000 0.526 296 V N 5.101 124.986 119.914 -0.048 0.000 2.370 296 V HA 0.420 4.538 4.120 -0.004 0.000 0.279 296 V C -2.234 173.743 176.094 -0.194 0.000 1.029 296 V CA -2.202 60.036 62.300 -0.104 0.000 0.870 296 V CB 1.156 32.947 31.823 -0.053 0.000 0.984 296 V HN 0.271 nan 8.190 nan 0.000 0.451 297 P HA 0.185 nan 4.420 nan 0.000 0.275 297 P C 0.057 177.184 177.300 -0.288 0.000 1.227 297 P CA -0.002 62.883 63.100 -0.359 0.000 0.781 297 P CB 0.890 32.253 31.700 -0.562 0.000 0.906 298 T N 0.097 114.534 114.554 -0.194 0.000 2.788 298 T HA 0.084 4.432 4.350 -0.004 0.000 0.287 298 T C 1.310 175.914 174.700 -0.160 0.000 1.007 298 T CA -0.685 61.324 62.100 -0.152 0.000 1.005 298 T CB 0.285 69.086 68.868 -0.112 0.000 1.012 298 T HN 0.183 nan 8.240 nan 0.000 0.530 299 L N 1.238 122.381 121.223 -0.134 0.000 2.079 299 L HA 0.091 4.429 4.340 -0.004 0.000 0.210 299 L C 2.709 179.506 176.870 -0.122 0.000 1.081 299 L CA 2.291 57.057 54.840 -0.123 0.000 0.752 299 L CB -1.495 40.494 42.059 -0.116 0.000 0.896 299 L HN 0.927 nan 8.230 nan 0.000 0.433 300 A N -1.450 121.299 122.820 -0.118 0.000 1.969 300 A HA -0.205 4.113 4.320 -0.004 0.000 0.218 300 A C 2.172 179.692 177.584 -0.107 0.000 1.169 300 A CA 1.563 53.536 52.037 -0.106 0.000 0.635 300 A CB -0.415 18.529 19.000 -0.092 0.000 0.810 300 A HN 0.651 nan 8.150 nan 0.000 0.445 301 Q N -0.948 118.780 119.800 -0.120 0.000 2.049 301 Q HA -0.045 4.293 4.340 -0.004 0.000 0.198 301 Q C 2.194 178.111 176.000 -0.138 0.000 0.971 301 Q CA 1.470 57.197 55.803 -0.126 0.000 0.833 301 Q CB -0.253 28.399 28.738 -0.143 0.000 0.896 301 Q HN 0.691 nan 8.270 nan 0.000 0.434 302 M N -0.028 119.477 119.600 -0.159 0.000 2.117 302 M HA -0.163 4.315 4.480 -0.004 0.000 0.262 302 M C 2.160 178.388 176.300 -0.119 0.000 1.065 302 M CA 1.409 56.627 55.300 -0.137 0.000 1.114 302 M CB -0.427 32.098 32.600 -0.126 0.000 1.361 302 M HN 0.190 nan 8.290 nan 0.000 0.408 303 T N -0.042 114.439 114.554 -0.121 0.000 2.708 303 T HA -0.181 4.167 4.350 -0.004 0.000 0.266 303 T C 1.552 176.160 174.700 -0.153 0.000 1.037 303 T CA 1.472 63.494 62.100 -0.130 0.000 1.146 303 T CB -0.418 68.382 68.868 -0.114 0.000 0.865 303 T HN 0.387 nan 8.240 nan 0.000 0.435 304 D N 0.479 120.799 120.400 -0.132 0.000 2.149 304 D HA -0.095 4.542 4.640 -0.004 0.000 0.198 304 D C 2.237 178.444 176.300 -0.156 0.000 0.990 304 D CA 1.109 55.029 54.000 -0.132 0.000 0.839 304 D CB 0.006 40.750 40.800 -0.093 0.000 0.948 304 D HN 0.100 nan 8.370 nan 0.000 0.460 305 K N 0.784 121.101 120.400 -0.139 0.000 2.025 305 K HA 0.032 4.350 4.320 -0.004 0.000 0.207 305 K C 1.880 178.371 176.600 -0.181 0.000 1.049 305 K CA 1.256 57.462 56.287 -0.134 0.000 0.933 305 K CB -0.709 31.733 32.500 -0.097 0.000 0.714 305 K HN 0.040 nan 8.250 nan 0.000 0.438 306 A N 0.731 123.433 122.820 -0.197 0.000 1.908 306 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 306 A C 2.265 179.598 177.584 -0.419 0.000 1.181 306 A CA 1.780 53.664 52.037 -0.256 0.000 0.627 306 A CB -0.727 18.142 19.000 -0.219 0.000 0.818 306 A HN 0.310 nan 8.150 nan 0.000 0.445 307 I N -0.742 119.556 120.570 -0.453 0.000 2.142 307 I HA -0.276 3.892 4.170 -0.004 0.000 0.240 307 I C 2.622 178.387 176.117 -0.587 0.000 1.078 307 I CA 1.858 62.745 61.300 -0.688 0.000 1.343 307 I CB -0.436 37.190 38.000 -0.625 0.000 1.046 307 I HN 0.574 nan 8.210 nan 0.000 0.405 308 E N 1.518 121.506 120.200 -0.353 0.000 2.033 308 E HA -0.253 4.095 4.350 -0.004 0.000 0.199 308 E C 2.373 178.850 176.600 -0.205 0.000 1.011 308 E CA 1.649 57.920 56.400 -0.216 0.000 0.815 308 E CB -0.122 29.495 29.700 -0.137 0.000 0.755 308 E HN 0.429 nan 8.360 nan 0.000 0.451 309 L N 0.194 121.289 121.223 -0.213 0.000 2.017 309 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 309 L C 2.647 179.388 176.870 -0.216 0.000 1.073 309 L CA 0.555 55.289 54.840 -0.178 0.000 0.745 309 L CB -0.368 41.597 42.059 -0.156 0.000 0.894 309 L HN 0.233 nan 8.230 nan 0.000 0.432 310 L N -0.095 120.904 121.223 -0.372 0.000 2.201 310 L HA -0.129 4.209 4.340 -0.004 0.000 0.212 310 L C 2.704 179.377 176.870 -0.328 0.000 1.105 310 L CA 1.655 56.229 54.840 -0.442 0.000 0.775 310 L CB -0.842 40.687 42.059 -0.883 0.000 0.913 310 L HN 0.321 nan 8.230 nan 0.000 0.440 311 S N -1.997 113.513 115.700 -0.315 0.000 2.603 311 S HA -0.058 4.410 4.470 -0.004 0.000 0.229 311 S C 1.721 176.367 174.600 0.076 0.000 0.972 311 S CA 0.208 58.420 58.200 0.020 0.000 0.935 311 S CB -0.262 62.984 63.200 0.077 0.000 0.769 311 S HN 0.281 nan 8.310 nan 0.000 0.536 312 K N 2.003 122.407 120.400 0.008 0.000 2.288 312 K HA 0.128 4.445 4.320 -0.004 0.000 0.201 312 K C 0.596 177.226 176.600 0.049 0.000 1.048 312 K CA 0.098 56.400 56.287 0.025 0.000 0.956 312 K CB -0.630 31.866 32.500 -0.005 0.000 0.746 312 K HN 0.427 nan 8.250 nan 0.000 0.461 313 N N 2.653 121.393 118.700 0.065 0.000 2.431 313 N HA -0.055 4.683 4.740 -0.004 0.000 0.265 313 N C 0.643 176.217 175.510 0.107 0.000 1.184 313 N CA 0.288 53.388 53.050 0.083 0.000 0.943 313 N CB 0.846 39.393 38.487 0.100 0.000 1.080 313 N HN 0.051 nan 8.380 nan 0.000 0.477 314 E N 3.080 123.327 120.200 0.078 0.000 2.160 314 E HA -0.187 4.160 4.350 -0.004 0.000 0.195 314 E C 1.024 177.668 176.600 0.073 0.000 0.991 314 E CA 1.041 57.484 56.400 0.071 0.000 0.810 314 E CB 0.238 29.968 29.700 0.050 0.000 0.742 314 E HN 0.556 nan 8.360 nan 0.000 0.466 315 K N 0.077 120.521 120.400 0.073 0.000 2.097 315 K HA -0.026 4.292 4.320 -0.004 0.000 0.205 315 K C 1.279 177.923 176.600 0.074 0.000 1.050 315 K CA 1.036 57.361 56.287 0.064 0.000 0.938 315 K CB -0.024 32.512 32.500 0.060 0.000 0.718 315 K HN 0.238 nan 8.250 nan 0.000 0.442 316 G N 0.165 109.038 108.800 0.122 0.000 2.331 316 G HA2 0.116 4.073 3.960 -0.004 0.000 0.402 316 G HA3 0.116 4.073 3.960 -0.004 0.000 0.402 316 G C -1.290 173.751 174.900 0.234 0.000 1.275 316 G CA -0.505 44.672 45.100 0.127 0.000 1.003 316 G HN 0.163 nan 8.290 nan 0.000 0.500 317 F N -2.212 117.785 119.950 0.077 0.000 2.686 317 F HA 0.865 5.390 4.527 -0.004 0.000 0.311 317 F C -1.416 174.459 175.800 0.126 0.000 1.128 317 F CA -1.991 56.057 58.000 0.080 0.000 0.946 317 F CB 1.663 40.677 39.000 0.023 0.000 1.336 317 F HN 0.944 nan 8.300 nan 0.000 0.457 318 F N 3.716 123.838 119.950 0.287 0.000 2.493 318 F HA 0.807 5.332 4.527 -0.003 0.000 0.329 318 F C -2.126 173.837 175.800 0.273 0.000 1.126 318 F CA -1.218 56.883 58.000 0.167 0.000 0.937 318 F CB 1.762 40.811 39.000 0.081 0.000 1.146 318 F HN 0.718 nan 8.300 nan 0.000 0.442 319 L N 6.124 127.034 121.223 -0.521 0.000 2.409 319 L HA 0.493 4.831 4.340 -0.004 0.000 0.272 319 L C -1.459 175.023 176.870 -0.647 0.000 0.980 319 L CA -0.275 54.329 54.840 -0.393 0.000 0.826 319 L CB 1.971 44.008 42.059 -0.037 0.000 1.268 319 L HN 0.761 nan 8.230 nan 0.000 0.407 320 Q N 3.898 123.429 119.800 -0.449 0.000 2.333 320 Q HA 0.704 5.042 4.340 -0.004 0.000 0.265 320 Q C -1.886 174.052 176.000 -0.104 0.000 0.989 320 Q CA -0.685 54.973 55.803 -0.242 0.000 0.842 320 Q CB 1.861 30.607 28.738 0.013 0.000 1.262 320 Q HN 0.623 nan 8.270 nan 0.000 0.451 321 V N 4.025 123.877 119.914 -0.103 0.000 2.459 321 V HA 0.407 4.525 4.120 -0.004 0.000 0.295 321 V C -0.562 175.499 176.094 -0.055 0.000 1.029 321 V CA -0.629 61.627 62.300 -0.074 0.000 0.874 321 V CB 1.672 33.436 31.823 -0.098 0.000 0.985 321 V HN 0.805 nan 8.190 nan 0.000 0.438 322 E N 2.986 123.175 120.200 -0.018 0.000 2.199 322 E HA 0.528 4.876 4.350 -0.004 0.000 0.265 322 E C -0.027 176.556 176.600 -0.028 0.000 0.882 322 E CA -0.618 55.780 56.400 -0.004 0.000 0.759 322 E CB 1.909 31.656 29.700 0.077 0.000 1.148 322 E HN 0.837 nan 8.360 nan 0.000 0.412 323 G N 3.212 111.972 108.800 -0.068 0.000 2.977 323 G HA2 0.356 4.314 3.960 -0.004 0.000 0.306 323 G HA3 0.356 4.314 3.960 -0.004 0.000 0.306 323 G C 0.688 175.539 174.900 -0.082 0.000 0.885 323 G CA 0.315 45.358 45.100 -0.094 0.000 1.649 323 G HN 0.574 nan 8.290 nan 0.000 0.514 324 A N 2.201 124.988 122.820 -0.055 0.000 1.845 324 A HA -0.026 4.292 4.320 -0.004 0.000 0.215 324 A C 2.536 179.987 177.584 -0.222 0.000 1.195 324 A CA 1.906 53.889 52.037 -0.090 0.000 0.616 324 A CB -0.458 18.518 19.000 -0.040 0.000 0.832 324 A HN 0.502 nan 8.150 nan 0.000 0.443 325 S N 0.099 115.717 115.700 -0.137 0.000 2.584 325 S HA -0.052 4.416 4.470 -0.004 0.000 0.240 325 S C 1.508 176.044 174.600 -0.107 0.000 0.975 325 S CA 0.936 59.078 58.200 -0.096 0.000 0.949 325 S CB -0.635 62.596 63.200 0.053 0.000 0.761 325 S HN 0.514 nan 8.310 nan 0.000 0.536 326 I N 1.498 121.987 120.570 -0.135 0.000 2.163 326 I HA -0.242 3.926 4.170 -0.004 0.000 0.243 326 I C 2.429 178.469 176.117 -0.128 0.000 1.085 326 I CA 1.615 62.842 61.300 -0.122 0.000 1.347 326 I CB -0.410 37.514 38.000 -0.126 0.000 1.044 326 I HN 0.265 nan 8.210 nan 0.000 0.408 327 D N 0.122 120.447 120.400 -0.125 0.000 2.097 327 D HA -0.206 4.432 4.640 -0.004 0.000 0.195 327 D C 2.088 178.444 176.300 0.093 0.000 0.989 327 D CA 1.687 55.677 54.000 -0.017 0.000 0.827 327 D CB -0.017 40.842 40.800 0.100 0.000 0.966 327 D HN 0.423 nan 8.370 nan 0.000 0.456 328 H N -0.806 118.371 119.070 0.177 0.000 2.293 328 H HA -0.067 4.486 4.556 -0.004 0.000 0.300 328 H C 2.070 177.459 175.328 0.103 0.000 1.082 328 H CA 1.137 57.304 56.048 0.199 0.000 1.308 328 H CB 0.096 29.908 29.762 0.083 0.000 1.375 328 H HN 0.135 nan 8.280 nan 0.000 0.495 329 Q N 0.467 120.348 119.800 0.134 0.000 2.291 329 Q HA -0.134 4.204 4.340 -0.004 0.000 0.205 329 Q C 1.602 177.567 176.000 -0.060 0.000 0.970 329 Q CA 0.793 56.615 55.803 0.030 0.000 0.876 329 Q CB -0.082 28.660 28.738 0.007 0.000 0.935 329 Q HN 0.575 nan 8.270 nan 0.000 0.455 330 D N -0.242 120.064 120.400 -0.156 0.000 2.123 330 D HA -0.138 4.500 4.640 -0.004 0.000 0.200 330 D C 1.677 177.826 176.300 -0.252 0.000 0.976 330 D CA 0.728 54.535 54.000 -0.322 0.000 0.831 330 D CB 0.259 40.495 40.800 -0.941 0.000 0.974 330 D HN 0.318 nan 8.370 nan 0.000 0.469 331 H N 0.307 119.347 119.070 -0.050 0.000 2.353 331 H HA -0.039 4.515 4.556 -0.004 0.000 0.300 331 H C 1.776 177.095 175.328 -0.014 0.000 1.090 331 H CA 1.366 57.486 56.048 0.121 0.000 1.327 331 H CB -0.162 29.723 29.762 0.206 0.000 1.383 331 H HN 0.131 nan 8.280 nan 0.000 0.508 332 A N 0.499 123.367 122.820 0.080 0.000 2.239 332 A HA 0.307 4.625 4.320 -0.004 0.000 0.209 332 A C 1.641 179.114 177.584 -0.186 0.000 1.171 332 A CA 0.936 52.955 52.037 -0.029 0.000 0.768 332 A CB -0.425 18.573 19.000 -0.002 0.000 0.790 332 A HN 0.477 nan 8.150 nan 0.000 0.478 333 A N -0.424 122.148 122.820 -0.413 0.000 2.822 333 A HA -0.197 4.121 4.320 -0.004 0.000 0.287 333 A C 0.316 177.553 177.584 -0.578 0.000 1.479 333 A CA 0.885 52.323 52.037 -0.999 0.000 0.779 333 A CB -2.425 16.130 19.000 -0.742 0.000 1.022 333 A HN 0.644 nan 8.150 nan 0.000 0.532 334 N N -0.414 118.121 118.700 -0.274 0.000 2.609 334 N HA 0.386 5.124 4.740 -0.004 0.000 0.234 334 N C -1.653 173.859 175.510 0.005 0.000 1.001 334 N CA -1.729 51.267 53.050 -0.089 0.000 0.926 334 N CB 1.070 39.531 38.487 -0.043 0.000 1.130 334 N HN 0.088 nan 8.380 nan 0.000 0.510 335 P HA -0.118 nan 4.420 nan 0.000 0.215 335 P C 1.330 178.651 177.300 0.036 0.000 1.163 335 P CA 1.163 64.336 63.100 0.122 0.000 0.894 335 P CB 0.335 32.111 31.700 0.126 0.000 0.791 336 c N -1.115 117.496 118.600 0.018 0.000 2.413 336 c HA -0.063 4.505 4.570 -0.004 0.000 0.276 336 c C 2.958 177.127 174.090 0.132 0.000 1.248 336 c CA 1.605 57.971 56.329 0.061 0.000 1.742 336 c CB -2.045 40.499 42.510 0.057 0.000 2.017 336 c HN 0.333 nan 8.230 nan 0.000 0.481 337 G N -0.973 107.870 108.800 0.072 0.000 2.404 337 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.215 337 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.215 337 G C 1.559 176.448 174.900 -0.019 0.000 1.174 337 G CA 0.837 45.962 45.100 0.041 0.000 0.780 337 G HN 0.660 nan 8.290 nan 0.000 0.537 338 Q N -0.105 119.687 119.800 -0.012 0.000 2.061 338 Q HA -0.093 4.245 4.340 -0.004 0.000 0.204 338 Q C 2.591 178.548 176.000 -0.072 0.000 0.984 338 Q CA 1.364 57.144 55.803 -0.038 0.000 0.846 338 Q CB -0.214 28.528 28.738 0.007 0.000 0.902 338 Q HN 0.558 nan 8.270 nan 0.000 0.421 339 I N 0.048 120.591 120.570 -0.045 0.000 2.252 339 I HA -0.172 3.996 4.170 -0.004 0.000 0.245 339 I C 2.367 178.313 176.117 -0.286 0.000 1.102 339 I CA 1.009 62.272 61.300 -0.061 0.000 1.385 339 I CB -0.646 37.374 38.000 0.033 0.000 1.064 339 I HN 0.359 nan 8.210 nan 0.000 0.414 340 G N 0.577 109.115 108.800 -0.437 0.000 2.442 340 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.219 340 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.219 340 G C 1.498 175.994 174.900 -0.673 0.000 1.141 340 G CA 0.520 44.963 45.100 -1.095 0.000 0.763 340 G HN 0.296 nan 8.290 nan 0.000 0.554 341 E N 0.445 120.424 120.200 -0.368 0.000 2.274 341 E HA -0.040 4.308 4.350 -0.004 0.000 0.194 341 E C 2.593 179.027 176.600 -0.277 0.000 0.996 341 E CA 0.944 57.180 56.400 -0.273 0.000 0.840 341 E CB -0.485 29.111 29.700 -0.174 0.000 0.772 341 E HN 0.354 nan 8.360 nan 0.000 0.491 342 T N 0.706 115.091 114.554 -0.283 0.000 2.896 342 T HA -0.023 4.325 4.350 -0.004 0.000 0.263 342 T C 2.128 176.580 174.700 -0.413 0.000 1.050 342 T CA 0.607 62.528 62.100 -0.299 0.000 1.140 342 T CB 0.005 68.748 68.868 -0.209 0.000 0.877 342 T HN -0.031 nan 8.240 nan 0.000 0.457 343 V N 1.837 121.521 119.914 -0.383 0.000 2.427 343 V HA -0.137 3.981 4.120 -0.004 0.000 0.248 343 V C 2.396 178.297 176.094 -0.322 0.000 1.051 343 V CA 1.699 63.798 62.300 -0.334 0.000 1.048 343 V CB -0.524 31.096 31.823 -0.339 0.000 0.666 343 V HN 0.426 nan 8.190 nan 0.000 0.456 344 D N 0.034 120.227 120.400 -0.344 0.000 2.104 344 D HA -0.194 4.444 4.640 -0.004 0.000 0.194 344 D C 1.967 178.129 176.300 -0.231 0.000 0.994 344 D CA 1.387 55.229 54.000 -0.264 0.000 0.830 344 D CB -0.171 40.476 40.800 -0.255 0.000 0.959 344 D HN 0.274 nan 8.370 nan 0.000 0.452 345 L N 0.655 121.723 121.223 -0.258 0.000 2.046 345 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 345 L C 1.747 178.456 176.870 -0.268 0.000 1.077 345 L CA 2.080 56.774 54.840 -0.243 0.000 0.747 345 L CB -1.036 40.873 42.059 -0.251 0.000 0.896 345 L HN 0.049 nan 8.230 nan 0.000 0.432 346 D N -0.582 119.601 120.400 -0.362 0.000 2.116 346 D HA -0.263 4.374 4.640 -0.004 0.000 0.193 346 D C 1.979 178.146 176.300 -0.221 0.000 0.998 346 D CA 1.893 55.668 54.000 -0.375 0.000 0.836 346 D CB -0.051 40.437 40.800 -0.520 0.000 0.951 346 D HN 0.577 nan 8.370 nan 0.000 0.449 347 E N -0.260 119.834 120.200 -0.177 0.000 2.085 347 E HA -0.187 4.161 4.350 -0.004 0.000 0.194 347 E C 2.190 178.722 176.600 -0.113 0.000 0.994 347 E CA 1.051 57.381 56.400 -0.117 0.000 0.801 347 E CB -0.237 29.403 29.700 -0.100 0.000 0.743 347 E HN 0.405 nan 8.360 nan 0.000 0.453 348 A N 0.905 123.646 122.820 -0.131 0.000 1.933 348 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 348 A C 2.499 180.018 177.584 -0.110 0.000 1.175 348 A CA 1.217 53.184 52.037 -0.117 0.000 0.628 348 A CB -0.631 18.293 19.000 -0.126 0.000 0.814 348 A HN 0.124 nan 8.150 nan 0.000 0.444 349 V N -0.071 119.763 119.914 -0.133 0.000 2.407 349 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 349 V C 2.613 178.648 176.094 -0.098 0.000 1.055 349 V CA 2.236 64.462 62.300 -0.124 0.000 1.049 349 V CB -0.975 30.752 31.823 -0.162 0.000 0.662 349 V HN 0.636 nan 8.190 nan 0.000 0.455 350 Q N -0.492 119.249 119.800 -0.097 0.000 2.061 350 Q HA -0.246 4.092 4.340 -0.004 0.000 0.204 350 Q C 2.555 178.530 176.000 -0.042 0.000 0.984 350 Q CA 1.636 57.397 55.803 -0.070 0.000 0.846 350 Q CB -0.213 28.490 28.738 -0.060 0.000 0.902 350 Q HN 0.416 nan 8.270 nan 0.000 0.421 351 R N 0.559 121.035 120.500 -0.040 0.000 2.083 351 R HA -0.121 4.217 4.340 -0.004 0.000 0.237 351 R C 2.093 178.408 176.300 0.025 0.000 1.137 351 R CA 1.612 57.703 56.100 -0.015 0.000 0.951 351 R CB -1.063 29.212 30.300 -0.042 0.000 0.851 351 R HN 0.335 nan 8.270 nan 0.000 0.434 352 A N 0.462 123.286 122.820 0.006 0.000 1.902 352 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 352 A C 2.019 179.659 177.584 0.093 0.000 1.181 352 A CA 1.156 53.228 52.037 0.058 0.000 0.623 352 A CB -0.510 18.497 19.000 0.012 0.000 0.818 352 A HN 0.168 nan 8.150 nan 0.000 0.443 353 L N -0.174 121.049 121.223 -0.001 0.000 2.093 353 L HA -0.141 4.197 4.340 -0.004 0.000 0.208 353 L C 2.408 179.244 176.870 -0.055 0.000 1.085 353 L CA 1.879 56.667 54.840 -0.085 0.000 0.755 353 L CB -1.359 40.602 42.059 -0.162 0.000 0.904 353 L HN 0.555 nan 8.230 nan 0.000 0.435 354 E N -0.953 119.251 120.200 0.006 0.000 2.051 354 E HA -0.267 4.081 4.350 -0.004 0.000 0.192 354 E C 2.040 178.692 176.600 0.087 0.000 0.991 354 E CA 1.258 57.675 56.400 0.028 0.000 0.799 354 E CB -0.200 29.523 29.700 0.039 0.000 0.748 354 E HN 0.348 nan 8.360 nan 0.000 0.449 355 F N 1.594 121.548 119.950 0.008 0.000 2.113 355 F HA -0.122 4.403 4.527 -0.004 0.000 0.297 355 F C 2.247 178.086 175.800 0.064 0.000 1.103 355 F CA 1.430 59.455 58.000 0.041 0.000 1.248 355 F CB -0.335 38.704 39.000 0.065 0.000 0.999 355 F HN -0.068 nan 8.300 nan 0.000 0.475 356 A N 0.217 123.136 122.820 0.165 0.000 1.940 356 A HA -0.265 4.052 4.320 -0.004 0.000 0.219 356 A C 2.288 179.921 177.584 0.083 0.000 1.176 356 A CA 2.013 54.119 52.037 0.115 0.000 0.631 356 A CB -0.893 18.276 19.000 0.281 0.000 0.814 356 A HN 0.522 nan 8.150 nan 0.000 0.446 357 K N -0.210 120.214 120.400 0.040 0.000 2.057 357 K HA -0.106 4.211 4.320 -0.004 0.000 0.206 357 K C 1.962 178.551 176.600 -0.018 0.000 1.050 357 K CA 1.481 57.800 56.287 0.053 0.000 0.935 357 K CB -0.114 32.365 32.500 -0.036 0.000 0.715 357 K HN 0.457 nan 8.250 nan 0.000 0.439 358 K N 0.319 120.658 120.400 -0.101 0.000 2.062 358 K HA -0.103 4.215 4.320 -0.004 0.000 0.205 358 K C 2.079 178.563 176.600 -0.194 0.000 1.051 358 K CA 0.839 57.049 56.287 -0.129 0.000 0.941 358 K CB -0.007 32.416 32.500 -0.129 0.000 0.719 358 K HN 0.174 nan 8.250 nan 0.000 0.440 359 E N 0.383 120.363 120.200 -0.367 0.000 2.106 359 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 359 E C 1.273 177.766 176.600 -0.178 0.000 0.984 359 E CA 1.239 57.417 56.400 -0.371 0.000 0.806 359 E CB 0.055 29.324 29.700 -0.718 0.000 0.750 359 E HN 0.476 nan 8.360 nan 0.000 0.458 360 G N 1.000 109.727 108.800 -0.122 0.000 2.189 360 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.267 360 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.267 360 G C 0.530 175.385 174.900 -0.076 0.000 0.975 360 G CA 0.624 45.683 45.100 -0.068 0.000 0.644 360 G HN 0.334 nan 8.290 nan 0.000 0.537 361 N N 0.397 119.049 118.700 -0.081 0.000 2.466 361 N HA 0.175 4.912 4.740 -0.004 0.000 0.272 361 N C -0.633 174.840 175.510 -0.062 0.000 1.455 361 N CA 0.203 53.213 53.050 -0.066 0.000 0.875 361 N CB 1.173 39.630 38.487 -0.049 0.000 1.372 361 N HN 0.255 nan 8.380 nan 0.000 0.492 362 T N 1.428 115.952 114.554 -0.050 0.000 2.792 362 T HA 0.316 4.664 4.350 -0.004 0.000 0.280 362 T C -0.347 174.351 174.700 -0.004 0.000 0.990 362 T CA -0.456 61.633 62.100 -0.018 0.000 0.960 362 T CB 1.978 70.894 68.868 0.079 0.000 0.939 362 T HN 0.030 nan 8.240 nan 0.000 0.439 363 L N 5.587 126.797 121.223 -0.022 0.000 2.260 363 L HA 0.622 4.960 4.340 -0.004 0.000 0.289 363 L C -0.837 176.049 176.870 0.027 0.000 1.057 363 L CA -0.230 54.605 54.840 -0.009 0.000 0.811 363 L CB 0.456 42.509 42.059 -0.009 0.000 1.184 363 L HN 0.417 nan 8.230 nan 0.000 0.429 364 V N 6.975 126.942 119.914 0.088 0.000 2.483 364 V HA 0.526 4.644 4.120 -0.004 0.000 0.295 364 V C 0.071 176.184 176.094 0.033 0.000 1.035 364 V CA -0.400 61.945 62.300 0.075 0.000 0.896 364 V CB 1.640 33.546 31.823 0.138 0.000 0.986 364 V HN 0.643 nan 8.190 nan 0.000 0.447 365 I N 4.693 125.245 120.570 -0.031 0.000 2.499 365 I HA 0.503 4.671 4.170 -0.004 0.000 0.288 365 I C -0.925 175.117 176.117 -0.125 0.000 1.048 365 I CA -0.759 60.498 61.300 -0.072 0.000 1.062 365 I CB 2.253 40.200 38.000 -0.090 0.000 1.238 365 I HN 0.245 nan 8.210 nan 0.000 0.426 366 V N 4.890 124.723 119.914 -0.135 0.000 2.448 366 V HA 0.728 4.846 4.120 -0.004 0.000 0.295 366 V C -0.068 175.898 176.094 -0.213 0.000 1.025 366 V CA -0.165 62.034 62.300 -0.169 0.000 0.859 366 V CB 1.753 33.490 31.823 -0.144 0.000 0.988 366 V HN 0.893 nan 8.190 nan 0.000 0.431 367 T N 2.829 117.230 114.554 -0.254 0.000 2.653 367 T HA 0.806 5.154 4.350 -0.004 0.000 0.306 367 T C -1.622 172.928 174.700 -0.251 0.000 1.426 367 T CA 0.317 62.244 62.100 -0.288 0.000 1.008 367 T CB 1.828 70.440 68.868 -0.426 0.000 1.692 367 T HN 1.089 nan 8.240 nan 0.000 0.483 368 A N 0.669 123.373 122.820 -0.194 0.000 2.454 368 A HA 0.652 4.969 4.320 -0.004 0.000 0.302 368 A C 0.577 178.113 177.584 -0.080 0.000 1.079 368 A CA -0.028 51.908 52.037 -0.168 0.000 0.731 368 A CB 1.339 20.243 19.000 -0.160 0.000 1.299 368 A HN 0.877 nan 8.150 nan 0.000 0.413 369 D N 0.151 120.460 120.400 -0.151 0.000 2.224 369 D HA 0.042 4.680 4.640 -0.004 0.000 0.205 369 D C 0.437 176.585 176.300 -0.253 0.000 0.965 369 D CA 2.056 56.071 54.000 0.026 0.000 0.852 369 D CB -0.307 40.620 40.800 0.211 0.000 0.947 369 D HN 0.831 nan 8.370 nan 0.000 0.494 370 H N -2.993 115.896 119.070 -0.301 0.000 2.969 370 H HA 0.679 5.233 4.556 -0.004 0.000 0.304 370 H C -1.224 173.893 175.328 -0.351 0.000 1.400 370 H CA -0.881 54.735 56.048 -0.720 0.000 1.182 370 H CB 0.572 30.018 29.762 -0.527 0.000 1.865 370 H HN 0.076 nan 8.280 nan 0.000 0.512 371 A N 0.769 123.587 122.820 -0.003 0.000 2.280 371 A HA 0.512 4.830 4.320 -0.004 0.000 0.268 371 A C -0.369 177.306 177.584 0.151 0.000 1.111 371 A CA -0.041 52.070 52.037 0.122 0.000 0.814 371 A CB 0.289 19.402 19.000 0.188 0.000 1.093 371 A HN 0.785 nan 8.150 nan 0.000 0.498 372 H N -2.051 117.068 119.070 0.082 0.000 3.048 372 H HA 0.622 5.176 4.556 -0.004 0.000 0.296 372 H C 1.147 176.523 175.328 0.080 0.000 1.508 372 H CA 0.153 56.242 56.048 0.069 0.000 1.250 372 H CB 1.739 31.512 29.762 0.018 0.000 1.896 372 H HN 0.609 nan 8.280 nan 0.000 0.604 373 A N 0.364 123.487 122.820 0.505 0.000 1.872 373 A HA -0.041 4.277 4.320 -0.004 0.000 0.214 373 A C 0.879 178.515 177.584 0.086 0.000 1.187 373 A CA 1.081 53.298 52.037 0.300 0.000 0.614 373 A CB -0.935 18.316 19.000 0.419 0.000 0.826 373 A HN 0.626 nan 8.150 nan 0.000 0.442 374 S N 0.233 115.910 115.700 -0.039 0.000 2.599 374 S HA 0.186 4.654 4.470 -0.004 0.000 0.303 374 S C -0.246 174.235 174.600 -0.198 0.000 1.267 374 S CA 0.105 58.075 58.200 -0.383 0.000 1.055 374 S CB 0.116 63.094 63.200 -0.370 0.000 0.790 374 S HN 0.543 nan 8.310 nan 0.000 0.500 375 Q N 1.566 121.220 119.800 -0.244 0.000 2.397 375 Q HA 0.528 4.866 4.340 -0.004 0.000 0.275 375 Q C -0.970 174.968 176.000 -0.103 0.000 1.090 375 Q CA -0.685 55.052 55.803 -0.109 0.000 0.809 375 Q CB 2.229 30.931 28.738 -0.060 0.000 1.362 375 Q HN 0.763 nan 8.270 nan 0.000 0.431 376 I N 2.773 123.317 120.570 -0.045 0.000 2.297 376 I HA 0.267 4.435 4.170 -0.004 0.000 0.291 376 I C 0.012 176.126 176.117 -0.006 0.000 1.033 376 I CA -0.715 60.573 61.300 -0.020 0.000 1.253 376 I CB 0.733 38.735 38.000 0.003 0.000 1.396 376 I HN 0.293 nan 8.210 nan 0.000 0.476 377 V N 3.219 123.132 119.914 -0.002 0.000 2.994 377 V HA 0.835 4.953 4.120 -0.004 0.000 0.318 377 V C 0.518 176.623 176.094 0.017 0.000 1.085 377 V CA -1.010 61.296 62.300 0.011 0.000 0.998 377 V CB 1.551 33.384 31.823 0.017 0.000 1.063 377 V HN 0.725 nan 8.190 nan 0.000 0.447 378 A N 2.406 125.237 122.820 0.017 0.000 2.520 378 A HA 0.414 4.732 4.320 -0.004 0.000 0.235 378 A C -1.154 176.440 177.584 0.017 0.000 1.065 378 A CA -0.263 51.783 52.037 0.015 0.000 0.764 378 A CB -0.616 18.392 19.000 0.013 0.000 1.002 378 A HN 0.862 nan 8.150 nan 0.000 0.502 379 P HA -0.184 nan 4.420 nan 0.000 0.216 379 P C 0.253 177.557 177.300 0.006 0.000 1.153 379 P CA 1.968 65.076 63.100 0.013 0.000 0.858 379 P CB -0.115 31.591 31.700 0.010 0.000 0.789 380 D N -2.495 117.904 120.400 -0.001 0.000 2.519 380 D HA 0.022 4.660 4.640 -0.004 0.000 0.238 380 D C -0.356 175.936 176.300 -0.014 0.000 1.192 380 D CA -0.114 53.877 54.000 -0.014 0.000 0.835 380 D CB -1.022 39.769 40.800 -0.016 0.000 0.975 380 D HN -0.035 nan 8.370 nan 0.000 0.490 381 T N 0.618 115.175 114.554 0.003 0.000 2.869 381 T HA 0.153 4.500 4.350 -0.004 0.000 0.295 381 T C 0.234 174.948 174.700 0.023 0.000 0.987 381 T CA -0.515 61.597 62.100 0.020 0.000 1.109 381 T CB 1.160 70.051 68.868 0.038 0.000 0.932 381 T HN 0.067 nan 8.240 nan 0.000 0.518 382 K N 2.421 122.842 120.400 0.035 0.000 2.419 382 K HA 0.571 4.889 4.320 -0.004 0.000 0.244 382 K C -0.376 176.344 176.600 0.200 0.000 1.045 382 K CA -0.396 55.934 56.287 0.071 0.000 1.004 382 K CB 1.051 33.550 32.500 -0.002 0.000 1.376 382 K HN 0.688 nan 8.250 nan 0.000 0.460 383 A N 2.904 125.883 122.820 0.266 0.000 2.294 383 A HA 0.503 4.821 4.320 -0.004 0.000 0.330 383 A C -1.718 176.037 177.584 0.285 0.000 1.133 383 A CA -1.309 50.862 52.037 0.224 0.000 0.836 383 A CB 0.423 19.524 19.000 0.168 0.000 1.190 383 A HN 0.464 nan 8.150 nan 0.000 0.492 384 P HA 0.070 nan 4.420 nan 0.000 0.236 384 P C 0.837 178.103 177.300 -0.056 0.000 1.177 384 P CA 1.123 64.251 63.100 0.047 0.000 0.773 384 P CB 0.361 32.074 31.700 0.021 0.000 0.878 385 G N 0.406 109.242 108.800 0.060 0.000 2.945 385 G HA2 0.539 4.497 3.960 -0.004 0.000 0.156 385 G HA3 0.539 4.497 3.960 -0.004 0.000 0.156 385 G C -0.686 174.300 174.900 0.142 0.000 1.375 385 G CA -0.611 44.526 45.100 0.062 0.000 1.039 385 G HN 0.044 nan 8.290 nan 0.000 0.586 386 L N 1.039 122.371 121.223 0.181 0.000 2.295 386 L HA 0.566 4.904 4.340 -0.004 0.000 0.285 386 L C 0.215 177.250 176.870 0.275 0.000 1.035 386 L CA -0.659 54.309 54.840 0.213 0.000 0.806 386 L CB 1.831 43.983 42.059 0.155 0.000 1.214 386 L HN 0.671 nan 8.230 nan 0.000 0.426 387 T N -0.027 114.669 114.554 0.237 0.000 2.901 387 T HA 0.649 4.997 4.350 -0.004 0.000 0.293 387 T C -0.900 173.904 174.700 0.174 0.000 1.084 387 T CA -0.856 61.368 62.100 0.206 0.000 1.008 387 T CB 2.568 71.538 68.868 0.169 0.000 1.170 387 T HN 0.633 nan 8.240 nan 0.000 0.509 388 Q N -0.051 119.839 119.800 0.149 0.000 2.352 388 Q HA 0.607 4.945 4.340 -0.004 0.000 0.270 388 Q C -1.966 174.091 176.000 0.095 0.000 1.006 388 Q CA -0.942 54.932 55.803 0.119 0.000 0.880 388 Q CB 2.122 30.939 28.738 0.132 0.000 1.392 388 Q HN 1.166 nan 8.270 nan 0.000 0.401 389 A N 3.564 126.431 122.820 0.078 0.000 2.305 389 A HA 0.767 5.085 4.320 -0.004 0.000 0.322 389 A C -1.300 176.335 177.584 0.085 0.000 1.187 389 A CA -0.388 51.692 52.037 0.072 0.000 0.825 389 A CB 0.495 19.526 19.000 0.053 0.000 1.164 389 A HN 0.581 nan 8.150 nan 0.000 0.498 390 L N 1.547 122.836 121.223 0.111 0.000 2.354 390 L HA 0.399 4.737 4.340 -0.004 0.000 0.264 390 L C -0.062 176.912 176.870 0.173 0.000 1.008 390 L CA -0.396 54.547 54.840 0.171 0.000 0.819 390 L CB 2.109 44.312 42.059 0.240 0.000 1.339 390 L HN 0.745 nan 8.230 nan 0.000 0.420 391 N N 0.412 119.223 118.700 0.184 0.000 2.469 391 N HA 0.303 5.041 4.740 -0.004 0.000 0.239 391 N C -0.305 175.171 175.510 -0.057 0.000 1.053 391 N CA -0.362 52.725 53.050 0.062 0.000 0.937 391 N CB 0.840 39.342 38.487 0.025 0.000 1.163 391 N HN 0.741 nan 8.380 nan 0.000 0.509 392 T N -1.228 113.267 114.554 -0.099 0.000 2.754 392 T HA 0.087 4.434 4.350 -0.004 0.000 0.286 392 T C 1.258 175.771 174.700 -0.313 0.000 0.997 392 T CA -0.488 61.436 62.100 -0.293 0.000 0.982 392 T CB 1.255 70.061 68.868 -0.103 0.000 1.027 392 T HN 0.353 nan 8.240 nan 0.000 0.529 393 K N -0.186 120.010 120.400 -0.339 0.000 2.280 393 K HA -0.127 4.190 4.320 -0.004 0.000 0.202 393 K C 1.067 177.587 176.600 -0.134 0.000 1.047 393 K CA 1.277 57.429 56.287 -0.224 0.000 0.942 393 K CB -0.213 32.181 32.500 -0.177 0.000 0.739 393 K HN 0.558 nan 8.250 nan 0.000 0.457 394 D N -0.238 120.095 120.400 -0.111 0.000 2.363 394 D HA -0.018 4.620 4.640 -0.004 0.000 0.220 394 D C 0.918 177.182 176.300 -0.060 0.000 0.994 394 D CA 1.085 55.043 54.000 -0.070 0.000 0.890 394 D CB 0.305 41.074 40.800 -0.051 0.000 0.906 394 D HN 0.497 nan 8.370 nan 0.000 0.530 395 G N 0.533 109.289 108.800 -0.073 0.000 2.160 395 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.251 395 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.251 395 G C 0.345 175.223 174.900 -0.036 0.000 1.008 395 G CA 0.414 45.481 45.100 -0.054 0.000 0.724 395 G HN 0.642 nan 8.290 nan 0.000 0.514 396 A N -1.482 121.317 122.820 -0.034 0.000 2.387 396 A HA 0.913 5.230 4.320 -0.004 0.000 0.303 396 A C -0.019 177.564 177.584 -0.001 0.000 1.145 396 A CA 0.000 52.028 52.037 -0.015 0.000 0.801 396 A CB 2.202 21.194 19.000 -0.013 0.000 1.342 396 A HN 1.535 nan 8.150 nan 0.000 0.440 397 V N 1.796 121.717 119.914 0.012 0.000 2.439 397 V HA 0.640 4.758 4.120 -0.004 0.000 0.282 397 V C -0.223 175.896 176.094 0.041 0.000 1.039 397 V CA -0.478 61.841 62.300 0.031 0.000 0.913 397 V CB 1.103 32.942 31.823 0.028 0.000 0.983 397 V HN 0.908 nan 8.190 nan 0.000 0.460 398 M N 7.074 126.714 119.600 0.066 0.000 2.311 398 M HA 0.618 5.095 4.480 -0.004 0.000 0.325 398 M C -1.772 174.569 176.300 0.069 0.000 1.061 398 M CA -0.527 54.813 55.300 0.067 0.000 0.957 398 M CB 1.829 34.482 32.600 0.089 0.000 1.646 398 M HN 0.448 nan 8.290 nan 0.000 0.434 399 V N 6.296 126.240 119.914 0.049 0.000 2.394 399 V HA 0.457 4.575 4.120 -0.004 0.000 0.282 399 V C -0.145 175.966 176.094 0.029 0.000 1.031 399 V CA -0.412 61.917 62.300 0.048 0.000 0.881 399 V CB 1.599 33.447 31.823 0.042 0.000 0.982 399 V HN 0.960 nan 8.190 nan 0.000 0.451 400 M N 3.405 123.022 119.600 0.028 0.000 2.472 400 M HA 0.553 5.031 4.480 -0.004 0.000 0.331 400 M C -0.177 176.081 176.300 -0.071 0.000 1.170 400 M CA -0.035 55.235 55.300 -0.051 0.000 1.009 400 M CB 2.114 34.684 32.600 -0.050 0.000 1.672 400 M HN 0.660 nan 8.290 nan 0.000 0.453 401 S N 1.540 117.106 115.700 -0.222 0.000 2.548 401 S HA 0.747 5.215 4.470 -0.004 0.000 0.286 401 S C -2.005 172.376 174.600 -0.365 0.000 1.098 401 S CA -0.526 57.591 58.200 -0.138 0.000 0.930 401 S CB 0.969 64.156 63.200 -0.022 0.000 1.070 401 S HN 0.515 nan 8.310 nan 0.000 0.480 402 Y N 1.119 121.460 120.300 0.069 0.000 2.331 402 Y HA 0.587 5.135 4.550 -0.004 0.000 0.326 402 Y C 0.752 176.693 175.900 0.068 0.000 1.020 402 Y CA -0.765 57.377 58.100 0.071 0.000 1.136 402 Y CB 2.230 40.729 38.460 0.066 0.000 1.157 402 Y HN 0.826 nan 8.280 nan 0.000 0.444 403 G N 1.888 110.794 108.800 0.177 0.000 5.084 403 G HA2 0.018 3.976 3.960 -0.004 0.000 0.241 403 G HA3 0.018 3.976 3.960 -0.004 0.000 0.241 403 G C -0.164 174.794 174.900 0.097 0.000 0.918 403 G CA -0.548 44.625 45.100 0.121 0.000 0.754 403 G HN 0.556 nan 8.290 nan 0.000 0.478 404 N N -0.666 118.106 118.700 0.120 0.000 2.234 404 N HA 0.249 4.987 4.740 -0.004 0.000 0.227 404 N C -0.221 175.343 175.510 0.090 0.000 1.151 404 N CA -0.411 52.699 53.050 0.099 0.000 0.865 404 N CB 1.071 39.626 38.487 0.114 0.000 1.066 404 N HN 0.038 nan 8.380 nan 0.000 0.515 405 S N -0.560 115.190 115.700 0.084 0.000 2.584 405 S HA 0.221 4.689 4.470 -0.004 0.000 0.280 405 S C -0.324 174.300 174.600 0.039 0.000 1.162 405 S CA -0.535 57.703 58.200 0.063 0.000 0.951 405 S CB 0.936 64.187 63.200 0.084 0.000 1.108 405 S HN 0.186 nan 8.310 nan 0.000 0.464 406 E N 1.508 121.717 120.200 0.015 0.000 2.371 406 E HA 0.053 4.401 4.350 -0.004 0.000 0.194 406 E C 0.208 176.805 176.600 -0.005 0.000 1.012 406 E CA 0.282 56.677 56.400 -0.008 0.000 0.860 406 E CB 0.243 29.931 29.700 -0.021 0.000 0.811 406 E HN 0.515 nan 8.360 nan 0.000 0.502 407 E N 0.879 121.083 120.200 0.007 0.000 2.620 407 E HA -0.057 4.290 4.350 -0.004 0.000 0.255 407 E C 0.675 177.280 176.600 0.009 0.000 1.346 407 E CA 0.257 56.659 56.400 0.004 0.000 1.013 407 E CB 0.481 30.184 29.700 0.005 0.000 1.131 407 E HN 0.024 nan 8.360 nan 0.000 0.608 408 D N -1.076 119.325 120.400 0.001 0.000 2.133 408 D HA -0.111 4.527 4.640 -0.004 0.000 0.195 408 D C -0.037 176.274 176.300 0.018 0.000 0.997 408 D CA 1.136 55.136 54.000 0.000 0.000 0.840 408 D CB -0.150 40.642 40.800 -0.012 0.000 0.947 408 D HN 0.032 nan 8.370 nan 0.000 0.452 409 S N 0.210 115.932 115.700 0.036 0.000 2.472 409 S HA 0.263 4.731 4.470 -0.004 0.000 0.303 409 S C -0.349 174.358 174.600 0.179 0.000 1.099 409 S CA -0.933 57.328 58.200 0.103 0.000 1.077 409 S CB 1.710 64.941 63.200 0.051 0.000 1.031 409 S HN 0.048 nan 8.310 nan 0.000 0.487 410 Q N 2.262 122.214 119.800 0.253 0.000 2.327 410 Q HA 0.276 4.614 4.340 -0.004 0.000 0.254 410 Q C 0.149 176.393 176.000 0.408 0.000 0.952 410 Q CA 0.148 56.118 55.803 0.279 0.000 0.884 410 Q CB 0.739 29.641 28.738 0.274 0.000 1.224 410 Q HN 0.642 nan 8.270 nan 0.000 0.422 411 E N 0.886 121.250 120.200 0.275 0.000 2.280 411 E HA 0.219 4.567 4.350 -0.004 0.000 0.261 411 E C -0.340 176.329 176.600 0.115 0.000 1.088 411 E CA -0.544 55.971 56.400 0.192 0.000 0.915 411 E CB 0.765 30.516 29.700 0.085 0.000 1.141 411 E HN 0.477 nan 8.360 nan 0.000 0.433 412 H N -0.263 118.662 119.070 -0.242 0.000 2.660 412 H HA 0.168 4.722 4.556 -0.004 0.000 0.374 412 H C 0.137 175.393 175.328 -0.120 0.000 1.291 412 H CA -0.289 55.504 56.048 -0.424 0.000 1.437 412 H CB 0.902 30.354 29.762 -0.518 0.000 1.509 412 H HN 0.450 nan 8.280 nan 0.000 0.614 413 T N -2.140 112.465 114.554 0.085 0.000 2.901 413 T HA 0.363 4.710 4.350 -0.004 0.000 0.293 413 T C 1.049 175.879 174.700 0.217 0.000 1.084 413 T CA -0.571 61.613 62.100 0.139 0.000 1.008 413 T CB 1.633 70.581 68.868 0.133 0.000 1.170 413 T HN 0.629 nan 8.240 nan 0.000 0.509 414 G N 0.131 109.062 108.800 0.218 0.000 3.042 414 G HA2 0.207 4.165 3.960 -0.004 0.000 0.212 414 G HA3 0.207 4.165 3.960 -0.004 0.000 0.212 414 G C 0.629 175.666 174.900 0.228 0.000 1.166 414 G CA -0.023 45.241 45.100 0.273 0.000 0.767 414 G HN 0.866 nan 8.290 nan 0.000 0.546 415 S N 0.800 116.627 115.700 0.211 0.000 2.558 415 S HA 0.108 4.576 4.470 -0.004 0.000 0.291 415 S C 0.987 175.732 174.600 0.241 0.000 1.306 415 S CA -0.350 57.954 58.200 0.174 0.000 1.056 415 S CB 0.275 63.566 63.200 0.152 0.000 0.836 415 S HN 0.628 nan 8.310 nan 0.000 0.504 416 Q N 2.779 122.669 119.800 0.149 0.000 2.454 416 Q HA 0.463 4.801 4.340 -0.004 0.000 0.247 416 Q C -0.433 175.722 176.000 0.258 0.000 1.028 416 Q CA -0.481 55.434 55.803 0.186 0.000 0.910 416 Q CB 0.248 29.066 28.738 0.133 0.000 1.276 416 Q HN 0.535 nan 8.270 nan 0.000 0.489 417 L N -2.529 118.888 121.223 0.324 0.000 2.491 417 L HA 0.590 4.928 4.340 -0.004 0.000 0.254 417 L C -0.407 176.538 176.870 0.126 0.000 1.048 417 L CA -1.384 53.585 54.840 0.215 0.000 0.855 417 L CB 1.369 43.553 42.059 0.208 0.000 1.466 417 L HN 0.754 nan 8.230 nan 0.000 0.409 418 R N 0.759 121.280 120.500 0.035 0.000 2.698 418 R HA 0.525 4.863 4.340 -0.004 0.000 0.266 418 R C -1.068 175.120 176.300 -0.187 0.000 1.026 418 R CA 0.173 56.246 56.100 -0.044 0.000 1.102 418 R CB 0.315 30.597 30.300 -0.030 0.000 0.978 418 R HN 0.871 nan 8.270 nan 0.000 0.436 419 I N 2.445 122.885 120.570 -0.217 0.000 2.610 419 I HA 0.478 4.646 4.170 -0.004 0.000 0.289 419 I C -1.661 174.356 176.117 -0.168 0.000 1.163 419 I CA -0.377 60.727 61.300 -0.326 0.000 1.044 419 I CB 1.891 39.542 38.000 -0.580 0.000 1.251 419 I HN 0.810 nan 8.210 nan 0.000 0.424 420 A N 5.540 128.278 122.820 -0.137 0.000 2.413 420 A HA 1.031 5.349 4.320 -0.004 0.000 0.307 420 A C -1.117 176.438 177.584 -0.050 0.000 1.087 420 A CA -0.061 51.936 52.037 -0.065 0.000 0.750 420 A CB 1.838 20.813 19.000 -0.042 0.000 1.296 420 A HN 1.131 nan 8.150 nan 0.000 0.423 421 A N -0.087 122.734 122.820 0.002 0.000 2.583 421 A HA 0.858 5.176 4.320 -0.004 0.000 0.289 421 A C -1.673 175.981 177.584 0.117 0.000 1.151 421 A CA -0.421 51.635 52.037 0.033 0.000 0.695 421 A CB 1.208 20.212 19.000 0.005 0.000 1.290 421 A HN 2.090 nan 8.150 nan 0.000 0.419 422 Y N -0.553 119.736 120.300 -0.018 0.000 2.480 422 Y HA 0.553 5.100 4.550 -0.004 0.000 0.329 422 Y C 0.081 175.976 175.900 -0.008 0.000 1.127 422 Y CA 0.638 58.731 58.100 -0.010 0.000 1.037 422 Y CB 1.253 39.708 38.460 -0.007 0.000 1.320 422 Y HN 2.497 nan 8.280 nan 0.000 0.446 423 G N 4.075 112.373 108.800 -0.837 0.000 2.466 423 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.316 423 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.316 423 G C -3.185 171.538 174.900 -0.294 0.000 1.270 423 G CA -0.898 43.824 45.100 -0.630 0.000 0.982 423 G HN 0.552 nan 8.290 nan 0.000 0.506 424 P HA 0.293 nan 4.420 nan 0.000 0.264 424 P C 0.273 177.598 177.300 0.042 0.000 1.193 424 P CA 0.907 63.956 63.100 -0.085 0.000 0.763 424 P CB 0.017 31.728 31.700 0.019 0.000 0.810 425 H N 0.836 119.861 119.070 -0.075 0.000 3.237 425 H HA -0.216 4.338 4.556 -0.003 0.000 0.231 425 H C 1.231 176.534 175.328 -0.042 0.000 1.148 425 H CA 0.802 56.821 56.048 -0.048 0.000 1.155 425 H CB -1.696 28.044 29.762 -0.037 0.000 1.210 425 H HN 0.567 nan 8.280 nan 0.000 0.317 426 A N 0.865 123.689 122.820 0.005 0.000 2.015 426 A HA 0.154 4.472 4.320 -0.004 0.000 0.219 426 A C 2.544 180.131 177.584 0.006 0.000 1.163 426 A CA 1.667 53.703 52.037 -0.002 0.000 0.646 426 A CB -0.482 18.495 19.000 -0.039 0.000 0.806 426 A HN 0.566 nan 8.150 nan 0.000 0.448 427 A N 0.614 123.429 122.820 -0.007 0.000 2.032 427 A HA -0.205 4.113 4.320 -0.004 0.000 0.221 427 A C 1.640 179.241 177.584 0.027 0.000 1.165 427 A CA 1.588 53.625 52.037 0.001 0.000 0.645 427 A CB -0.622 18.368 19.000 -0.017 0.000 0.807 427 A HN 0.568 nan 8.150 nan 0.000 0.453 428 N N 0.001 118.731 118.700 0.050 0.000 2.571 428 N HA -0.068 4.670 4.740 -0.004 0.000 0.189 428 N C 1.380 176.930 175.510 0.067 0.000 1.154 428 N CA 1.397 54.489 53.050 0.070 0.000 0.907 428 N CB 0.191 38.737 38.487 0.099 0.000 0.977 428 N HN 0.623 nan 8.380 nan 0.000 0.449 429 V N -3.303 116.637 119.914 0.043 0.000 3.661 429 V HA 0.217 4.335 4.120 -0.004 0.000 0.271 429 V C 0.912 177.022 176.094 0.026 0.000 1.315 429 V CA -0.108 62.209 62.300 0.028 0.000 1.072 429 V CB -0.134 31.680 31.823 -0.017 0.000 0.830 429 V HN -0.231 nan 8.190 nan 0.000 0.443 430 V N 2.702 122.633 119.914 0.029 0.000 2.843 430 V HA 0.624 4.742 4.120 -0.004 0.000 0.305 430 V C 1.403 177.522 176.094 0.042 0.000 1.065 430 V CA 0.999 63.317 62.300 0.029 0.000 1.116 430 V CB -0.236 31.601 31.823 0.023 0.000 0.968 430 V HN 1.093 nan 8.190 nan 0.000 0.487 431 G N 2.961 111.786 108.800 0.042 0.000 2.698 431 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.233 431 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.233 431 G C -0.756 174.185 174.900 0.070 0.000 1.352 431 G CA 0.025 45.155 45.100 0.050 0.000 0.879 431 G HN 1.133 nan 8.290 nan 0.000 0.567 432 L N 1.539 122.807 121.223 0.075 0.000 2.331 432 L HA 0.727 5.064 4.340 -0.004 0.000 0.278 432 L C 1.114 178.050 176.870 0.111 0.000 1.106 432 L CA 1.129 56.028 54.840 0.098 0.000 0.824 432 L CB 1.034 43.145 42.059 0.085 0.000 1.142 432 L HN 1.562 nan 8.230 nan 0.000 0.443 433 T N 0.254 114.901 114.554 0.155 0.000 2.812 433 T HA 0.528 4.876 4.350 -0.004 0.000 0.294 433 T C -0.983 173.826 174.700 0.181 0.000 1.159 433 T CA -0.904 61.296 62.100 0.166 0.000 1.008 433 T CB 1.311 70.293 68.868 0.190 0.000 1.289 433 T HN 0.571 nan 8.240 nan 0.000 0.514 434 D N -0.821 119.659 120.400 0.134 0.000 2.272 434 D HA 0.318 4.956 4.640 -0.004 0.000 0.247 434 D C 1.252 177.554 176.300 0.004 0.000 0.990 434 D CA -0.624 53.392 54.000 0.026 0.000 0.931 434 D CB 2.009 42.809 40.800 -0.000 0.000 1.195 434 D HN 0.670 nan 8.370 nan 0.000 0.477 435 Q N 0.173 119.812 119.800 -0.268 0.000 2.135 435 Q HA -0.172 4.166 4.340 -0.004 0.000 0.204 435 Q C 1.506 177.571 176.000 0.109 0.000 0.981 435 Q CA 2.034 57.688 55.803 -0.247 0.000 0.856 435 Q CB -0.022 28.485 28.738 -0.384 0.000 0.902 435 Q HN 0.749 nan 8.270 nan 0.000 0.425 436 T N -1.907 112.686 114.554 0.065 0.000 2.962 436 T HA -0.114 4.234 4.350 -0.004 0.000 0.270 436 T C 1.194 176.112 174.700 0.364 0.000 1.088 436 T CA 1.113 63.321 62.100 0.179 0.000 1.127 436 T CB -0.151 68.783 68.868 0.110 0.000 0.883 436 T HN 0.227 nan 8.240 nan 0.000 0.493 437 D N 0.929 121.504 120.400 0.290 0.000 2.178 437 D HA -0.011 4.626 4.640 -0.004 0.000 0.202 437 D C 1.923 178.423 176.300 0.332 0.000 0.974 437 D CA 0.547 54.741 54.000 0.323 0.000 0.841 437 D CB -0.157 40.772 40.800 0.216 0.000 0.953 437 D HN 0.277 nan 8.370 nan 0.000 0.478 438 L N 0.443 121.858 121.223 0.320 0.000 2.127 438 L HA -0.141 4.197 4.340 -0.004 0.000 0.211 438 L C 1.974 178.984 176.870 0.233 0.000 1.089 438 L CA 1.201 56.203 54.840 0.269 0.000 0.757 438 L CB -0.694 41.551 42.059 0.311 0.000 0.899 438 L HN -0.054 nan 8.230 nan 0.000 0.434 439 F N -1.082 118.939 119.950 0.119 0.000 2.113 439 F HA -0.248 4.277 4.527 -0.004 0.000 0.297 439 F C 2.055 177.739 175.800 -0.193 0.000 1.103 439 F CA 1.604 59.566 58.000 -0.062 0.000 1.248 439 F CB -0.571 38.309 39.000 -0.199 0.000 0.999 439 F HN 0.109 nan 8.300 nan 0.000 0.475 440 Y N 0.555 120.887 120.300 0.054 0.000 2.224 440 Y HA -0.180 4.367 4.550 -0.004 0.000 0.289 440 Y C 2.678 178.506 175.900 -0.121 0.000 1.146 440 Y CA 1.857 59.913 58.100 -0.073 0.000 1.182 440 Y CB -1.283 37.230 38.460 0.089 0.000 0.983 440 Y HN 0.034 nan 8.280 nan 0.000 0.524 441 T N 0.067 114.662 114.554 0.068 0.000 2.708 441 T HA -0.208 4.140 4.350 -0.004 0.000 0.266 441 T C 1.947 176.589 174.700 -0.098 0.000 1.037 441 T CA 1.734 63.842 62.100 0.014 0.000 1.146 441 T CB -0.338 68.571 68.868 0.068 0.000 0.865 441 T HN 0.283 nan 8.240 nan 0.000 0.435 442 M N 0.658 120.189 119.600 -0.115 0.000 2.175 442 M HA -0.056 4.422 4.480 -0.004 0.000 0.264 442 M C 2.422 178.573 176.300 -0.248 0.000 1.063 442 M CA 1.451 56.668 55.300 -0.139 0.000 1.119 442 M CB -0.371 32.192 32.600 -0.062 0.000 1.377 442 M HN 0.128 nan 8.290 nan 0.000 0.415 443 K N 0.826 120.982 120.400 -0.407 0.000 2.025 443 K HA -0.109 4.209 4.320 -0.004 0.000 0.207 443 K C 1.994 178.432 176.600 -0.269 0.000 1.049 443 K CA 1.493 57.526 56.287 -0.424 0.000 0.933 443 K CB -0.082 32.012 32.500 -0.677 0.000 0.714 443 K HN 0.243 nan 8.250 nan 0.000 0.438 444 A N 1.016 123.696 122.820 -0.234 0.000 1.898 444 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 444 A C 2.353 179.727 177.584 -0.350 0.000 1.181 444 A CA 1.705 53.616 52.037 -0.211 0.000 0.620 444 A CB -0.887 18.025 19.000 -0.147 0.000 0.819 444 A HN 0.480 nan 8.150 nan 0.000 0.442 445 A N -0.910 121.634 122.820 -0.459 0.000 1.940 445 A HA -0.062 4.256 4.320 -0.004 0.000 0.219 445 A C 1.879 179.303 177.584 -0.268 0.000 1.176 445 A CA 1.768 53.456 52.037 -0.582 0.000 0.631 445 A CB -0.432 18.367 19.000 -0.334 0.000 0.814 445 A HN 0.424 nan 8.150 nan 0.000 0.446 446 L N -0.961 120.146 121.223 -0.193 0.000 2.554 446 L HA 0.226 4.564 4.340 -0.004 0.000 0.226 446 L C 1.766 178.574 176.870 -0.103 0.000 1.137 446 L CA 1.045 55.813 54.840 -0.119 0.000 0.863 446 L CB -0.817 41.180 42.059 -0.104 0.000 0.985 446 L HN 0.644 nan 8.230 nan 0.000 0.451 447 G N -0.162 108.562 108.800 -0.128 0.000 2.203 447 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.263 447 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.263 447 G C 0.366 175.222 174.900 -0.074 0.000 1.012 447 G CA 0.360 45.409 45.100 -0.086 0.000 0.749 447 G HN 0.226 nan 8.290 nan 0.000 0.512 448 L N 0.095 121.256 121.223 -0.102 0.000 2.660 448 L HA 0.403 4.741 4.340 -0.004 0.000 0.272 448 L C 0.588 177.416 176.870 -0.070 0.000 1.194 448 L CA 1.050 55.832 54.840 -0.095 0.000 0.945 448 L CB 0.295 42.264 42.059 -0.151 0.000 1.212 448 L HN 0.287 nan 8.230 nan 0.000 0.490 449 K N 0.000 120.376 120.400 -0.040 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 449 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 449 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543