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 1urb_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGNGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE 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 0.000 176.445 176.300 0.242 0.000 1.140 4 M CA 0.000 55.354 55.300 0.091 0.000 0.988 4 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 5 P HA 0.262 nan 4.420 nan 0.000 0.268 5 P C -1.064 176.325 177.300 0.149 0.000 1.204 5 P CA -0.253 62.923 63.100 0.127 0.000 0.768 5 P CB 0.804 32.547 31.700 0.071 0.000 0.842 6 V N 4.391 124.310 119.914 0.009 0.000 2.547 6 V HA 0.095 4.214 4.120 -0.003 0.000 0.299 6 V C 0.620 176.710 176.094 -0.006 0.000 1.040 6 V CA -0.998 61.236 62.300 -0.110 0.000 0.913 6 V CB 1.502 33.156 31.823 -0.280 0.000 0.992 6 V HN 0.374 nan 8.190 nan 0.000 0.449 7 L N 5.073 126.324 121.223 0.046 0.000 2.742 7 L HA 0.093 4.432 4.340 -0.003 0.000 0.275 7 L C 1.686 178.632 176.870 0.127 0.000 1.141 7 L CA 0.670 55.569 54.840 0.098 0.000 0.987 7 L CB -0.551 41.624 42.059 0.193 0.000 1.319 7 L HN 0.660 nan 8.230 nan 0.000 0.478 8 E N 1.831 122.045 120.200 0.025 0.000 2.106 8 E HA -0.077 4.272 4.350 -0.003 0.000 0.192 8 E C 0.585 177.151 176.600 -0.057 0.000 0.984 8 E CA 0.860 57.269 56.400 0.015 0.000 0.806 8 E CB 0.149 29.837 29.700 -0.020 0.000 0.750 8 E HN 0.562 nan 8.360 nan 0.000 0.458 9 N N -0.470 118.054 118.700 -0.294 0.000 2.648 9 N HA 0.083 4.821 4.740 -0.003 0.000 0.272 9 N C -0.914 174.089 175.510 -0.845 0.000 1.118 9 N CA -0.130 52.526 53.050 -0.656 0.000 0.973 9 N CB 1.038 39.339 38.487 -0.310 0.000 1.565 9 N HN -0.133 nan 8.380 nan 0.000 0.542 10 R N 1.357 120.875 120.500 -1.637 0.000 2.700 10 R HA 0.331 4.670 4.340 -0.003 0.000 0.399 10 R C 0.014 176.031 176.300 -0.471 0.000 1.115 10 R CA -0.364 55.244 56.100 -0.819 0.000 1.058 10 R CB 0.909 30.956 30.300 -0.422 0.000 1.389 10 R HN 0.497 nan 8.270 nan 0.000 0.582 11 A N 0.918 123.482 122.820 -0.427 0.000 2.332 11 A HA 0.619 4.938 4.320 -0.003 0.000 0.258 11 A C 0.351 177.876 177.584 -0.100 0.000 1.087 11 A CA -0.329 51.627 52.037 -0.135 0.000 0.802 11 A CB 0.436 19.384 19.000 -0.086 0.000 1.042 11 A HN 0.361 nan 8.150 nan 0.000 0.489 12 A N 0.582 123.372 122.820 -0.050 0.000 2.546 12 A HA 0.266 4.584 4.320 -0.003 0.000 0.243 12 A C 0.960 178.512 177.584 -0.053 0.000 1.063 12 A CA -0.105 51.906 52.037 -0.043 0.000 0.757 12 A CB 0.079 19.062 19.000 -0.028 0.000 0.991 12 A HN 0.789 nan 8.150 nan 0.000 0.503 13 Q N 1.428 121.196 119.800 -0.054 0.000 2.369 13 Q HA 0.049 4.388 4.340 -0.003 0.000 0.206 13 Q C 1.087 177.063 176.000 -0.040 0.000 0.963 13 Q CA 1.381 57.152 55.803 -0.053 0.000 0.894 13 Q CB 0.092 28.798 28.738 -0.052 0.000 0.965 13 Q HN 0.963 nan 8.270 nan 0.000 0.475 14 G N -0.474 108.306 108.800 -0.033 0.000 2.894 14 G HA2 0.061 4.019 3.960 -0.003 0.000 0.164 14 G HA3 0.061 4.019 3.960 -0.003 0.000 0.164 14 G C -1.471 173.415 174.900 -0.023 0.000 1.180 14 G CA -0.472 44.612 45.100 -0.027 0.000 0.997 14 G HN 0.031 nan 8.290 nan 0.000 0.572 15 D N 1.305 121.693 120.400 -0.020 0.000 2.339 15 D HA 0.159 4.797 4.640 -0.003 0.000 0.256 15 D C 1.824 178.114 176.300 -0.017 0.000 1.214 15 D CA -0.564 53.425 54.000 -0.018 0.000 0.877 15 D CB 0.626 41.417 40.800 -0.016 0.000 1.111 15 D HN 0.087 nan 8.370 nan 0.000 0.478 16 I N 3.248 123.808 120.570 -0.017 0.000 2.300 16 I HA -0.277 3.891 4.170 -0.003 0.000 0.252 16 I C 2.269 178.378 176.117 -0.012 0.000 1.119 16 I CA 1.429 62.720 61.300 -0.015 0.000 1.384 16 I CB -1.748 36.243 38.000 -0.015 0.000 1.062 16 I HN 0.544 nan 8.210 nan 0.000 0.426 17 T N -1.742 112.805 114.554 -0.012 0.000 3.088 17 T HA 0.359 4.707 4.350 -0.003 0.000 0.259 17 T C 0.867 175.561 174.700 -0.010 0.000 1.122 17 T CA 0.315 62.408 62.100 -0.010 0.000 1.095 17 T CB -0.108 68.753 68.868 -0.010 0.000 0.930 17 T HN 0.252 nan 8.240 nan 0.000 0.508 18 A N 2.023 124.837 122.820 -0.011 0.000 2.282 18 A HA 0.718 5.037 4.320 -0.003 0.000 0.319 18 A C -2.678 174.900 177.584 -0.011 0.000 1.121 18 A CA -2.198 49.832 52.037 -0.011 0.000 0.836 18 A CB 0.275 19.268 19.000 -0.011 0.000 1.146 18 A HN 0.189 nan 8.150 nan 0.000 0.494 19 P HA 0.239 nan 4.420 nan 0.000 0.261 19 P C 0.983 178.276 177.300 -0.011 0.000 1.183 19 P CA 2.040 65.135 63.100 -0.009 0.000 0.761 19 P CB 0.533 32.228 31.700 -0.008 0.000 0.785 20 G N 3.037 111.830 108.800 -0.011 0.000 2.189 20 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.267 20 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.267 20 G C 1.233 176.123 174.900 -0.017 0.000 0.975 20 G CA 0.399 45.490 45.100 -0.014 0.000 0.644 20 G HN 0.739 nan 8.290 nan 0.000 0.537 21 G N -0.073 108.717 108.800 -0.016 0.000 2.511 21 G HA2 0.347 4.306 3.960 -0.003 0.000 0.217 21 G HA3 0.347 4.306 3.960 -0.003 0.000 0.217 21 G C 1.599 176.487 174.900 -0.020 0.000 1.133 21 G CA 1.797 46.886 45.100 -0.019 0.000 0.792 21 G HN 1.506 nan 8.290 nan 0.000 0.539 22 A N 0.068 122.877 122.820 -0.017 0.000 2.238 22 A HA 0.379 4.697 4.320 -0.003 0.000 0.210 22 A C 1.377 178.950 177.584 -0.019 0.000 1.179 22 A CA -0.413 51.614 52.037 -0.017 0.000 0.827 22 A CB 0.019 19.012 19.000 -0.011 0.000 0.856 22 A HN 0.303 nan 8.150 nan 0.000 0.488 23 R N -0.142 120.345 120.500 -0.021 0.000 2.697 23 R HA 0.126 4.464 4.340 -0.003 0.000 0.265 23 R C 0.639 176.917 176.300 -0.036 0.000 1.009 23 R CA 0.342 56.428 56.100 -0.024 0.000 1.099 23 R CB 0.309 30.594 30.300 -0.025 0.000 0.965 23 R HN 0.368 nan 8.270 nan 0.000 0.428 24 R N 1.341 121.818 120.500 -0.037 0.000 2.316 24 R HA 0.214 4.552 4.340 -0.003 0.000 0.201 24 R C 0.118 176.374 176.300 -0.074 0.000 0.888 24 R CA 0.082 56.145 56.100 -0.062 0.000 1.041 24 R CB 0.410 30.687 30.300 -0.038 0.000 1.115 24 R HN 0.380 nan 8.270 nan 0.000 0.559 25 L N 0.904 122.098 121.223 -0.048 0.000 2.343 25 L HA 0.266 4.604 4.340 -0.003 0.000 0.275 25 L C 1.221 178.064 176.870 -0.044 0.000 1.056 25 L CA -0.235 54.578 54.840 -0.045 0.000 0.804 25 L CB 1.808 43.852 42.059 -0.026 0.000 1.203 25 L HN 0.091 nan 8.230 nan 0.000 0.440 26 T N -2.543 111.984 114.554 -0.046 0.000 3.023 26 T HA 0.431 4.780 4.350 -0.003 0.000 0.253 26 T C 0.499 175.181 174.700 -0.029 0.000 1.038 26 T CA 0.173 62.249 62.100 -0.040 0.000 0.962 26 T CB 0.636 69.476 68.868 -0.046 0.000 1.018 26 T HN 0.773 nan 8.240 nan 0.000 0.521 27 G N 0.316 109.102 108.800 -0.025 0.000 2.488 27 G HA2 0.431 4.389 3.960 -0.003 0.000 0.301 27 G HA3 0.431 4.389 3.960 -0.003 0.000 0.301 27 G C -2.106 172.787 174.900 -0.013 0.000 1.339 27 G CA -0.848 44.242 45.100 -0.017 0.000 0.803 27 G HN 0.181 nan 8.290 nan 0.000 0.482 28 D N -0.642 119.753 120.400 -0.009 0.000 2.443 28 D HA 0.320 4.959 4.640 -0.003 0.000 0.239 28 D C 1.077 177.375 176.300 -0.004 0.000 1.136 28 D CA 0.158 54.154 54.000 -0.006 0.000 0.879 28 D CB 0.869 41.666 40.800 -0.004 0.000 1.195 28 D HN 0.187 nan 8.370 nan 0.000 0.443 29 Q N 1.698 121.497 119.800 -0.001 0.000 2.282 29 Q HA 0.020 4.359 4.340 -0.003 0.000 0.206 29 Q C 1.610 177.613 176.000 0.005 0.000 0.878 29 Q CA 0.171 55.976 55.803 0.003 0.000 0.944 29 Q CB 0.465 29.207 28.738 0.007 0.000 1.100 29 Q HN 0.573 nan 8.270 nan 0.000 0.509 30 T N 1.617 116.173 114.554 0.003 0.000 2.624 30 T HA -0.225 4.123 4.350 -0.003 0.000 0.268 30 T C 1.886 176.587 174.700 0.003 0.000 1.041 30 T CA 1.957 64.059 62.100 0.003 0.000 1.159 30 T CB -0.152 68.717 68.868 0.002 0.000 0.863 30 T HN 0.428 nan 8.240 nan 0.000 0.434 31 A N 1.300 124.121 122.820 0.001 0.000 1.933 31 A HA 0.182 4.501 4.320 -0.003 0.000 0.218 31 A C 2.653 180.239 177.584 0.003 0.000 1.175 31 A CA 1.858 53.895 52.037 0.001 0.000 0.628 31 A CB -1.081 17.918 19.000 -0.001 0.000 0.814 31 A HN 0.534 nan 8.150 nan 0.000 0.444 32 A N -0.825 121.999 122.820 0.007 0.000 1.930 32 A HA 0.005 4.323 4.320 -0.003 0.000 0.217 32 A C 2.072 179.667 177.584 0.018 0.000 1.175 32 A CA 1.636 53.681 52.037 0.014 0.000 0.627 32 A CB -0.516 18.493 19.000 0.016 0.000 0.815 32 A HN 0.446 nan 8.150 nan 0.000 0.443 33 L N -0.344 120.888 121.223 0.015 0.000 2.093 33 L HA -0.083 4.255 4.340 -0.003 0.000 0.208 33 L C 2.558 179.431 176.870 0.004 0.000 1.085 33 L CA 1.654 56.502 54.840 0.014 0.000 0.755 33 L CB -0.525 41.542 42.059 0.013 0.000 0.904 33 L HN 0.329 nan 8.230 nan 0.000 0.435 34 R N -0.529 119.971 120.500 -0.000 0.000 2.083 34 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 34 R C 1.638 177.930 176.300 -0.014 0.000 1.137 34 R CA 1.592 57.688 56.100 -0.008 0.000 0.951 34 R CB -0.440 29.856 30.300 -0.007 0.000 0.851 34 R HN 0.374 nan 8.270 nan 0.000 0.434 35 D N -0.287 120.108 120.400 -0.007 0.000 2.350 35 D HA -0.053 4.585 4.640 -0.003 0.000 0.216 35 D C 1.258 177.548 176.300 -0.017 0.000 0.968 35 D CA 0.922 54.915 54.000 -0.011 0.000 0.894 35 D CB 0.076 40.877 40.800 0.001 0.000 0.909 35 D HN 0.058 nan 8.370 nan 0.000 0.520 36 S N -0.389 115.304 115.700 -0.012 0.000 2.528 36 S HA 0.138 4.606 4.470 -0.003 0.000 0.219 36 S C 0.893 175.452 174.600 -0.067 0.000 0.985 36 S CA -0.142 58.044 58.200 -0.023 0.000 0.914 36 S CB 0.501 63.712 63.200 0.018 0.000 0.776 36 S HN 0.186 nan 8.310 nan 0.000 0.526 37 L N 1.844 123.032 121.223 -0.059 0.000 2.265 37 L HA 0.533 4.871 4.340 -0.003 0.000 0.288 37 L C 0.036 176.843 176.870 -0.105 0.000 1.058 37 L CA -0.280 54.514 54.840 -0.076 0.000 0.809 37 L CB 1.350 43.379 42.059 -0.049 0.000 1.179 37 L HN -0.004 nan 8.230 nan 0.000 0.429 38 S N 0.806 116.412 115.700 -0.156 0.000 2.546 38 S HA 0.351 4.819 4.470 -0.003 0.000 0.272 38 S C -0.388 174.024 174.600 -0.314 0.000 1.140 38 S CA -0.775 57.310 58.200 -0.192 0.000 0.920 38 S CB 1.436 64.521 63.200 -0.192 0.000 1.083 38 S HN 0.711 nan 8.310 nan 0.000 0.476 39 D N 2.435 122.661 120.400 -0.290 0.000 2.369 39 D HA 0.119 4.757 4.640 -0.003 0.000 0.211 39 D C 0.529 176.618 176.300 -0.353 0.000 1.077 39 D CA -0.222 53.523 54.000 -0.425 0.000 0.842 39 D CB -0.154 40.561 40.800 -0.142 0.000 0.947 39 D HN 0.676 nan 8.370 nan 0.000 0.509 40 K N 0.373 120.633 120.400 -0.234 0.000 2.286 40 K HA 0.267 4.585 4.320 -0.003 0.000 0.256 40 K C -2.461 174.125 176.600 -0.022 0.000 0.999 40 K CA -1.256 54.974 56.287 -0.094 0.000 0.908 40 K CB -0.298 32.152 32.500 -0.082 0.000 0.981 40 K HN -0.174 nan 8.250 nan 0.000 0.500 41 P HA 0.013 nan 4.420 nan 0.000 0.269 41 P C -1.206 176.136 177.300 0.069 0.000 1.215 41 P CA -0.179 62.994 63.100 0.121 0.000 0.780 41 P CB 0.935 32.668 31.700 0.055 0.000 0.898 42 A N 2.484 125.357 122.820 0.089 0.000 2.290 42 A HA 0.287 4.605 4.320 -0.003 0.000 0.310 42 A C 1.157 178.728 177.584 -0.021 0.000 1.202 42 A CA -0.363 51.687 52.037 0.021 0.000 0.837 42 A CB 0.354 19.375 19.000 0.034 0.000 1.139 42 A HN 0.580 nan 8.150 nan 0.000 0.509 43 K N 1.571 121.938 120.400 -0.054 0.000 2.166 43 K HA 0.043 4.361 4.320 -0.003 0.000 0.201 43 K C 0.045 176.562 176.600 -0.139 0.000 1.052 43 K CA 0.803 57.052 56.287 -0.065 0.000 0.969 43 K CB 0.042 32.512 32.500 -0.050 0.000 0.761 43 K HN 0.818 nan 8.250 nan 0.000 0.459 44 N N -0.071 118.497 118.700 -0.220 0.000 2.405 44 N HA 0.379 5.117 4.740 -0.003 0.000 0.285 44 N C -1.181 174.160 175.510 -0.281 0.000 1.262 44 N CA -0.543 52.232 53.050 -0.459 0.000 0.773 44 N CB 2.129 40.064 38.487 -0.920 0.000 1.490 44 N HN -0.054 nan 8.380 nan 0.000 0.486 45 I N 1.383 121.777 120.570 -0.293 0.000 2.607 45 I HA 0.422 4.590 4.170 -0.003 0.000 0.290 45 I C -0.948 175.045 176.117 -0.207 0.000 1.129 45 I CA -0.519 60.697 61.300 -0.140 0.000 1.042 45 I CB 2.305 40.316 38.000 0.018 0.000 1.242 45 I HN 0.286 nan 8.210 nan 0.000 0.421 46 I N 6.826 127.321 120.570 -0.125 0.000 2.410 46 I HA 0.400 4.568 4.170 -0.003 0.000 0.286 46 I C -0.803 175.227 176.117 -0.145 0.000 1.009 46 I CA -0.496 60.732 61.300 -0.121 0.000 1.111 46 I CB 2.102 40.114 38.000 0.021 0.000 1.262 46 I HN 0.329 nan 8.210 nan 0.000 0.443 47 L N 7.061 128.147 121.223 -0.229 0.000 2.280 47 L HA 0.515 4.853 4.340 -0.003 0.000 0.287 47 L C -1.173 175.598 176.870 -0.165 0.000 1.023 47 L CA -0.744 53.988 54.840 -0.181 0.000 0.819 47 L CB 1.172 43.140 42.059 -0.152 0.000 1.212 47 L HN 0.439 nan 8.230 nan 0.000 0.420 48 L N 6.298 127.426 121.223 -0.159 0.000 2.287 48 L HA 0.497 4.835 4.340 -0.003 0.000 0.287 48 L C -0.127 176.631 176.870 -0.187 0.000 1.022 48 L CA -0.467 54.285 54.840 -0.147 0.000 0.814 48 L CB 1.724 43.704 42.059 -0.131 0.000 1.217 48 L HN 0.463 nan 8.230 nan 0.000 0.420 49 I N 2.489 122.960 120.570 -0.165 0.000 2.378 49 I HA 0.389 4.557 4.170 -0.003 0.000 0.291 49 I C 0.725 176.763 176.117 -0.132 0.000 0.992 49 I CA -0.323 60.864 61.300 -0.189 0.000 1.154 49 I CB 1.859 39.767 38.000 -0.152 0.000 1.315 49 I HN 0.591 nan 8.210 nan 0.000 0.448 50 G N 5.225 113.937 108.800 -0.147 0.000 2.504 50 G HA2 0.101 4.059 3.960 -0.003 0.000 0.326 50 G HA3 0.101 4.059 3.960 -0.003 0.000 0.326 50 G C 0.079 174.912 174.900 -0.110 0.000 1.073 50 G CA -0.421 44.605 45.100 -0.124 0.000 1.030 50 G HN 0.596 nan 8.290 nan 0.000 0.448 51 N N 1.817 120.470 118.700 -0.077 0.000 2.414 51 N HA 0.197 4.935 4.740 -0.003 0.000 0.268 51 N C 1.468 176.926 175.510 -0.088 0.000 1.286 51 N CA 1.300 54.296 53.050 -0.089 0.000 0.896 51 N CB 0.654 39.134 38.487 -0.011 0.000 1.093 51 N HN 0.971 nan 8.380 nan 0.000 0.480 52 G N 3.716 112.381 108.800 -0.225 0.000 2.153 52 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.252 52 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.252 52 G C 0.447 175.364 174.900 0.029 0.000 0.994 52 G CA 0.307 45.383 45.100 -0.041 0.000 0.698 52 G HN 0.633 nan 8.290 nan 0.000 0.521 53 M N 2.080 121.651 119.600 -0.049 0.000 3.422 53 M HA 0.438 4.916 4.480 -0.003 0.000 0.248 53 M C 1.144 177.430 176.300 -0.023 0.000 1.433 53 M CA 0.470 55.746 55.300 -0.039 0.000 1.592 53 M CB -0.662 31.888 32.600 -0.084 0.000 1.078 53 M HN 0.277 nan 8.290 nan 0.000 0.578 54 G N 1.209 110.023 108.800 0.024 0.000 2.588 54 G HA2 0.074 4.032 3.960 -0.003 0.000 0.278 54 G HA3 0.074 4.032 3.960 -0.003 0.000 0.278 54 G C 0.357 175.278 174.900 0.035 0.000 1.307 54 G CA -0.421 44.704 45.100 0.042 0.000 1.016 54 G HN 0.630 nan 8.290 nan 0.000 0.503 55 D N -0.679 119.749 120.400 0.046 0.000 2.149 55 D HA -0.170 4.468 4.640 -0.003 0.000 0.198 55 D C 2.485 178.813 176.300 0.047 0.000 0.990 55 D CA 1.674 55.700 54.000 0.044 0.000 0.839 55 D CB 0.045 40.874 40.800 0.049 0.000 0.948 55 D HN 0.292 nan 8.370 nan 0.000 0.460 56 S N 0.416 116.144 115.700 0.046 0.000 2.368 56 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 56 S C 1.767 176.387 174.600 0.034 0.000 1.030 56 S CA 1.229 59.450 58.200 0.035 0.000 0.999 56 S CB 0.081 63.296 63.200 0.026 0.000 0.844 56 S HN 0.056 nan 8.310 nan 0.000 0.459 57 E N 1.205 121.426 120.200 0.035 0.000 2.072 57 E HA 0.004 4.352 4.350 -0.003 0.000 0.191 57 E C 1.914 178.548 176.600 0.058 0.000 0.985 57 E CA 1.162 57.580 56.400 0.030 0.000 0.801 57 E CB -0.354 29.355 29.700 0.014 0.000 0.750 57 E HN 0.599 nan 8.360 nan 0.000 0.452 58 I N 0.514 121.121 120.570 0.062 0.000 2.179 58 I HA -0.281 3.888 4.170 -0.003 0.000 0.242 58 I C 2.035 178.258 176.117 0.178 0.000 1.088 58 I CA 1.448 62.821 61.300 0.122 0.000 1.357 58 I CB -0.524 37.528 38.000 0.086 0.000 1.051 58 I HN 0.115 nan 8.210 nan 0.000 0.409 59 T N 0.855 115.472 114.554 0.104 0.000 2.708 59 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 59 T C 2.098 176.851 174.700 0.088 0.000 1.037 59 T CA 1.443 63.592 62.100 0.081 0.000 1.146 59 T CB -0.396 68.504 68.868 0.053 0.000 0.865 59 T HN 0.474 nan 8.240 nan 0.000 0.435 60 A N 1.585 124.457 122.820 0.087 0.000 1.883 60 A HA 0.110 4.428 4.320 -0.003 0.000 0.217 60 A C 2.662 180.341 177.584 0.159 0.000 1.186 60 A CA 1.928 54.023 52.037 0.097 0.000 0.624 60 A CB -1.159 17.878 19.000 0.062 0.000 0.822 60 A HN 0.520 nan 8.150 nan 0.000 0.444 61 A N -0.658 122.280 122.820 0.196 0.000 1.930 61 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 61 A C 2.266 180.040 177.584 0.317 0.000 1.175 61 A CA 1.633 53.860 52.037 0.316 0.000 0.627 61 A CB -0.467 18.742 19.000 0.348 0.000 0.815 61 A HN 0.552 nan 8.150 nan 0.000 0.443 62 R N -0.313 120.256 120.500 0.115 0.000 2.062 62 R HA -0.147 4.191 4.340 -0.003 0.000 0.231 62 R C 1.845 178.061 176.300 -0.139 0.000 1.136 62 R CA 1.615 57.496 56.100 -0.366 0.000 0.948 62 R CB -0.358 29.739 30.300 -0.337 0.000 0.845 62 R HN 0.494 nan 8.270 nan 0.000 0.430 63 N N 0.126 118.824 118.700 -0.004 0.000 2.061 63 N HA -0.244 4.494 4.740 -0.003 0.000 0.193 63 N C 1.502 177.053 175.510 0.067 0.000 1.030 63 N CA 1.645 54.712 53.050 0.027 0.000 0.856 63 N CB -0.679 37.847 38.487 0.064 0.000 1.023 63 N HN 0.330 nan 8.380 nan 0.000 0.424 64 Y N 0.736 121.061 120.300 0.043 0.000 2.130 64 Y HA 0.019 4.567 4.550 -0.003 0.000 0.287 64 Y C 2.216 178.173 175.900 0.094 0.000 1.124 64 Y CA 1.901 60.050 58.100 0.082 0.000 1.118 64 Y CB -0.419 38.131 38.460 0.151 0.000 0.994 64 Y HN 0.070 nan 8.280 nan 0.000 0.497 65 A N -0.617 122.383 122.820 0.300 0.000 2.072 65 A HA 0.015 4.334 4.320 -0.003 0.000 0.216 65 A C 1.648 179.246 177.584 0.024 0.000 1.156 65 A CA 1.461 53.637 52.037 0.231 0.000 0.701 65 A CB -0.140 19.146 19.000 0.478 0.000 0.816 65 A HN 0.541 nan 8.150 nan 0.000 0.458 66 E N -1.355 118.788 120.200 -0.095 0.000 2.606 66 E HA 0.323 4.671 4.350 -0.003 0.000 0.224 66 E C 0.640 177.176 176.600 -0.106 0.000 0.930 66 E CA 0.563 56.884 56.400 -0.132 0.000 1.125 66 E CB 0.627 30.163 29.700 -0.274 0.000 1.123 66 E HN 0.683 nan 8.360 nan 0.000 0.522 67 G N 1.301 110.043 108.800 -0.097 0.000 2.712 67 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.686 67 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.686 67 G C 0.792 175.654 174.900 -0.062 0.000 1.321 67 G CA -0.177 44.880 45.100 -0.071 0.000 0.813 67 G HN 0.198 nan 8.290 nan 0.000 0.599 68 A N 0.260 123.057 122.820 -0.038 0.000 1.940 68 A HA 0.254 4.572 4.320 -0.003 0.000 0.219 68 A C 2.628 180.198 177.584 -0.023 0.000 1.176 68 A CA 2.615 54.637 52.037 -0.025 0.000 0.631 68 A CB -0.554 18.439 19.000 -0.012 0.000 0.814 68 A HN 2.402 nan 8.150 nan 0.000 0.446 69 G N -0.854 107.932 108.800 -0.023 0.000 3.233 69 G HA2 0.413 4.371 3.960 -0.003 0.000 0.227 69 G HA3 0.413 4.371 3.960 -0.003 0.000 0.227 69 G C 0.726 175.623 174.900 -0.006 0.000 1.175 69 G CA 0.556 45.648 45.100 -0.013 0.000 0.781 69 G HN 0.724 nan 8.290 nan 0.000 0.542 70 G N -0.391 108.394 108.800 -0.024 0.000 2.570 70 G HA2 0.440 4.398 3.960 -0.003 0.000 0.276 70 G HA3 0.440 4.398 3.960 -0.003 0.000 0.276 70 G C -1.061 173.884 174.900 0.076 0.000 1.346 70 G CA -0.581 44.510 45.100 -0.015 0.000 1.034 70 G HN 0.303 nan 8.290 nan 0.000 0.512 71 F N -1.168 118.681 119.950 -0.167 0.000 2.651 71 F HA 0.492 5.018 4.527 -0.003 0.000 0.329 71 F C -1.628 174.124 175.800 -0.079 0.000 1.186 71 F CA -1.481 56.450 58.000 -0.114 0.000 1.046 71 F CB 1.170 40.143 39.000 -0.045 0.000 1.296 71 F HN 0.276 nan 8.300 nan 0.000 0.497 72 F N 6.535 126.189 119.950 -0.494 0.000 2.471 72 F HA 0.311 4.836 4.527 -0.003 0.000 0.365 72 F C 1.473 176.822 175.800 -0.751 0.000 1.095 72 F CA -0.439 57.301 58.000 -0.434 0.000 1.174 72 F CB 0.918 39.727 39.000 -0.319 0.000 1.105 72 F HN 0.430 nan 8.300 nan 0.000 0.535 73 K N 2.408 122.702 120.400 -0.176 0.000 2.211 73 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 73 K C 1.850 178.351 176.600 -0.165 0.000 1.047 73 K CA 1.091 57.298 56.287 -0.132 0.000 0.935 73 K CB -0.440 32.083 32.500 0.037 0.000 0.728 73 K HN 0.815 nan 8.250 nan 0.000 0.452 74 G N 0.968 109.670 108.800 -0.163 0.000 2.724 74 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.217 74 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.217 74 G C 1.635 176.419 174.900 -0.193 0.000 1.251 74 G CA -0.123 44.879 45.100 -0.163 0.000 0.867 74 G HN 0.089 nan 8.290 nan 0.000 0.590 75 I N 1.631 122.064 120.570 -0.228 0.000 2.185 75 I HA -0.190 3.978 4.170 -0.003 0.000 0.246 75 I C 1.688 177.717 176.117 -0.145 0.000 1.088 75 I CA 1.462 62.640 61.300 -0.203 0.000 1.347 75 I CB -0.106 37.717 38.000 -0.295 0.000 1.041 75 I HN 0.107 nan 8.210 nan 0.000 0.415 76 D N 0.552 120.824 120.400 -0.212 0.000 2.349 76 D HA 0.083 4.721 4.640 -0.003 0.000 0.215 76 D C 1.975 178.201 176.300 -0.122 0.000 1.016 76 D CA 0.732 54.609 54.000 -0.205 0.000 0.870 76 D CB 0.203 40.779 40.800 -0.373 0.000 0.917 76 D HN 0.313 nan 8.370 nan 0.000 0.524 77 A N 0.273 122.993 122.820 -0.166 0.000 2.167 77 A HA 0.066 4.384 4.320 -0.003 0.000 0.214 77 A C 0.941 178.546 177.584 0.035 0.000 1.151 77 A CA 0.039 52.107 52.037 0.051 0.000 0.735 77 A CB -0.296 18.712 19.000 0.013 0.000 0.802 77 A HN 0.115 nan 8.150 nan 0.000 0.467 78 L N 1.095 122.320 121.223 0.004 0.000 2.418 78 L HA 0.181 4.520 4.340 -0.003 0.000 0.274 78 L C -0.936 175.980 176.870 0.077 0.000 1.135 78 L CA -1.129 53.735 54.840 0.040 0.000 0.870 78 L CB 0.516 42.591 42.059 0.026 0.000 1.154 78 L HN 0.136 nan 8.230 nan 0.000 0.462 79 P HA -0.079 nan 4.420 nan 0.000 0.218 79 P C 0.175 177.517 177.300 0.071 0.000 1.152 79 P CA 0.872 64.032 63.100 0.099 0.000 0.826 79 P CB 0.441 32.215 31.700 0.123 0.000 0.790 80 L N 1.355 122.618 121.223 0.065 0.000 2.276 80 L HA 0.342 4.680 4.340 -0.003 0.000 0.286 80 L C 0.799 177.682 176.870 0.021 0.000 1.061 80 L CA 0.232 55.094 54.840 0.037 0.000 0.807 80 L CB 0.443 42.518 42.059 0.027 0.000 1.177 80 L HN 0.080 nan 8.230 nan 0.000 0.429 81 T N -0.263 114.300 114.554 0.016 0.000 2.896 81 T HA 0.948 5.297 4.350 -0.003 0.000 0.297 81 T C -0.115 174.587 174.700 0.003 0.000 1.108 81 T CA -0.566 61.535 62.100 0.001 0.000 1.004 81 T CB 2.693 71.567 68.868 0.010 0.000 1.159 81 T HN 0.788 nan 8.240 nan 0.000 0.499 82 G N 0.141 108.934 108.800 -0.013 0.000 2.634 82 G HA2 0.590 4.549 3.960 -0.003 0.000 0.309 82 G HA3 0.590 4.549 3.960 -0.003 0.000 0.309 82 G C -2.229 172.676 174.900 0.008 0.000 1.299 82 G CA -0.912 44.194 45.100 0.010 0.000 0.798 82 G HN 0.750 nan 8.290 nan 0.000 0.490 83 Q N -0.368 119.467 119.800 0.059 0.000 2.356 83 Q HA 0.606 4.944 4.340 -0.003 0.000 0.270 83 Q C -1.385 174.753 176.000 0.230 0.000 1.058 83 Q CA -0.810 55.059 55.803 0.109 0.000 0.802 83 Q CB 2.519 31.324 28.738 0.112 0.000 1.303 83 Q HN 0.707 nan 8.270 nan 0.000 0.444 84 Y N -1.232 119.128 120.300 0.100 0.000 2.499 84 Y HA 0.797 5.346 4.550 -0.003 0.000 0.347 84 Y C -0.522 175.471 175.900 0.155 0.000 0.987 84 Y CA -1.996 56.174 58.100 0.116 0.000 1.044 84 Y CB 0.386 38.908 38.460 0.103 0.000 1.245 84 Y HN 0.566 nan 8.280 nan 0.000 0.461 85 T N 0.279 114.903 114.554 0.117 0.000 2.889 85 T HA 0.438 4.786 4.350 -0.003 0.000 0.291 85 T C -0.463 174.092 174.700 -0.241 0.000 0.995 85 T CA -0.155 61.927 62.100 -0.031 0.000 1.092 85 T CB 0.367 69.303 68.868 0.113 0.000 0.954 85 T HN 0.963 nan 8.240 nan 0.000 0.506 86 H N -0.598 118.410 119.070 -0.105 0.000 2.750 86 H HA 0.332 4.887 4.556 -0.003 0.000 0.239 86 H C -0.399 174.859 175.328 -0.118 0.000 1.210 86 H CA -1.238 54.683 56.048 -0.212 0.000 0.936 86 H CB -1.247 28.437 29.762 -0.130 0.000 2.074 86 H HN 0.723 nan 8.280 nan 0.000 0.622 87 Y N 0.304 120.522 120.300 -0.137 0.000 2.426 87 Y HA 0.601 5.149 4.550 -0.003 0.000 0.344 87 Y C 0.381 176.250 175.900 -0.052 0.000 1.256 87 Y CA -0.750 57.309 58.100 -0.070 0.000 1.451 87 Y CB 0.465 38.881 38.460 -0.072 0.000 1.342 87 Y HN 0.324 nan 8.280 nan 0.000 0.600 88 A N 2.996 125.878 122.820 0.103 0.000 2.624 88 A HA 0.837 5.156 4.320 -0.003 0.000 0.267 88 A C -1.082 176.543 177.584 0.069 0.000 1.282 88 A CA -1.139 50.908 52.037 0.017 0.000 0.934 88 A CB 0.731 19.736 19.000 0.008 0.000 1.510 88 A HN 0.807 nan 8.150 nan 0.000 0.477 89 L N 0.516 121.756 121.223 0.027 0.000 2.370 89 L HA 0.370 4.708 4.340 -0.003 0.000 0.266 89 L C -0.344 176.542 176.870 0.026 0.000 1.002 89 L CA -0.909 53.944 54.840 0.022 0.000 0.818 89 L CB 1.822 43.892 42.059 0.020 0.000 1.325 89 L HN 0.762 nan 8.230 nan 0.000 0.418 90 N N 2.367 121.059 118.700 -0.014 0.000 2.411 90 N HA 0.030 4.768 4.740 -0.003 0.000 0.259 90 N C 0.608 176.101 175.510 -0.028 0.000 1.103 90 N CA 0.188 53.229 53.050 -0.016 0.000 0.954 90 N CB 1.457 39.919 38.487 -0.041 0.000 1.085 90 N HN 0.627 nan 8.380 nan 0.000 0.485 91 K N 3.386 123.754 120.400 -0.053 0.000 2.044 91 K HA -0.174 4.145 4.320 -0.003 0.000 0.210 91 K C 1.174 177.690 176.600 -0.141 0.000 1.049 91 K CA 1.359 57.542 56.287 -0.173 0.000 0.927 91 K CB 0.241 32.465 32.500 -0.459 0.000 0.713 91 K HN 0.423 nan 8.250 nan 0.000 0.443 92 K N -0.311 120.027 120.400 -0.104 0.000 2.031 92 K HA -0.075 4.243 4.320 -0.003 0.000 0.205 92 K C 2.294 178.871 176.600 -0.039 0.000 1.049 92 K CA 2.013 58.260 56.287 -0.068 0.000 0.939 92 K CB -0.631 31.837 32.500 -0.055 0.000 0.717 92 K HN 0.464 nan 8.250 nan 0.000 0.438 93 T N -3.147 111.385 114.554 -0.036 0.000 3.009 93 T HA 0.152 4.501 4.350 -0.003 0.000 0.258 93 T C 1.547 176.237 174.700 -0.017 0.000 1.063 93 T CA 1.009 63.096 62.100 -0.022 0.000 1.139 93 T CB 0.061 68.915 68.868 -0.022 0.000 0.890 93 T HN 0.335 nan 8.240 nan 0.000 0.471 94 G N 1.557 110.340 108.800 -0.029 0.000 2.179 94 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.260 94 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.260 94 G C 0.084 174.971 174.900 -0.022 0.000 0.977 94 G CA 0.326 45.411 45.100 -0.024 0.000 0.641 94 G HN 0.676 nan 8.290 nan 0.000 0.533 95 K N 0.744 121.121 120.400 -0.038 0.000 2.138 95 K HA 0.434 4.753 4.320 -0.003 0.000 0.251 95 K C -2.340 174.190 176.600 -0.117 0.000 1.015 95 K CA -1.718 54.531 56.287 -0.065 0.000 0.917 95 K CB 0.509 32.971 32.500 -0.063 0.000 1.021 95 K HN 0.016 nan 8.250 nan 0.000 0.485 96 P HA -0.024 nan 4.420 nan 0.000 0.271 96 P C -1.139 175.841 177.300 -0.532 0.000 1.218 96 P CA 0.151 63.037 63.100 -0.356 0.000 0.780 96 P CB 0.476 31.800 31.700 -0.626 0.000 0.901 97 D N 1.839 122.023 120.400 -0.360 0.000 2.461 97 D HA 0.130 4.768 4.640 -0.003 0.000 0.240 97 D C 0.285 176.447 176.300 -0.230 0.000 1.094 97 D CA -0.519 53.313 54.000 -0.281 0.000 0.868 97 D CB 0.284 41.038 40.800 -0.076 0.000 1.062 97 D HN 0.240 nan 8.370 nan 0.000 0.530 98 Y N 1.510 121.840 120.300 0.050 0.000 2.365 98 Y HA -0.060 4.488 4.550 -0.003 0.000 0.287 98 Y C 1.041 176.988 175.900 0.079 0.000 1.162 98 Y CA 0.470 58.602 58.100 0.053 0.000 1.260 98 Y CB -0.016 38.448 38.460 0.007 0.000 0.976 98 Y HN 0.148 nan 8.280 nan 0.000 0.548 99 V N 0.277 120.301 119.914 0.184 0.000 2.349 99 V HA 0.214 4.332 4.120 -0.003 0.000 0.284 99 V C 0.240 176.402 176.094 0.113 0.000 1.014 99 V CA -1.005 61.392 62.300 0.161 0.000 0.826 99 V CB 1.274 33.181 31.823 0.141 0.000 1.009 99 V HN 0.049 nan 8.190 nan 0.000 0.431 100 T N 3.398 118.027 114.554 0.125 0.000 2.816 100 T HA 0.334 4.682 4.350 -0.003 0.000 0.282 100 T C -0.243 174.445 174.700 -0.020 0.000 0.993 100 T CA -0.373 61.770 62.100 0.072 0.000 0.994 100 T CB 0.926 69.868 68.868 0.124 0.000 1.025 100 T HN 0.937 nan 8.240 nan 0.000 0.529 101 D N 0.261 120.666 120.400 0.009 0.000 2.592 101 D HA 0.337 4.976 4.640 -0.003 0.000 0.259 101 D C 0.877 177.238 176.300 0.102 0.000 1.144 101 D CA -0.618 53.396 54.000 0.024 0.000 1.080 101 D CB 0.706 41.560 40.800 0.090 0.000 1.225 101 D HN 0.422 nan 8.370 nan 0.000 0.619 102 S N -0.624 115.188 115.700 0.188 0.000 2.428 102 S HA 0.034 4.502 4.470 -0.003 0.000 0.230 102 S C 1.875 176.468 174.600 -0.011 0.000 1.014 102 S CA 0.734 59.026 58.200 0.152 0.000 0.957 102 S CB -0.368 62.925 63.200 0.154 0.000 0.784 102 S HN 0.649 nan 8.310 nan 0.000 0.499 103 A N 2.143 124.943 122.820 -0.033 0.000 1.855 103 A HA 0.179 4.497 4.320 -0.003 0.000 0.215 103 A C 2.423 179.878 177.584 -0.216 0.000 1.191 103 A CA 1.587 53.545 52.037 -0.132 0.000 0.613 103 A CB -1.278 17.655 19.000 -0.113 0.000 0.829 103 A HN 0.523 nan 8.150 nan 0.000 0.442 104 A N 0.345 123.058 122.820 -0.179 0.000 1.877 104 A HA -0.111 4.207 4.320 -0.003 0.000 0.216 104 A C 2.544 179.999 177.584 -0.215 0.000 1.186 104 A CA 2.582 54.492 52.037 -0.211 0.000 0.620 104 A CB -1.079 17.836 19.000 -0.142 0.000 0.822 104 A HN 0.961 nan 8.150 nan 0.000 0.443 105 S N 0.387 116.004 115.700 -0.138 0.000 2.356 105 S HA -0.006 4.462 4.470 -0.003 0.000 0.223 105 S C 2.158 176.511 174.600 -0.412 0.000 1.032 105 S CA 1.412 59.555 58.200 -0.096 0.000 1.005 105 S CB -0.887 62.376 63.200 0.105 0.000 0.867 105 S HN 0.957 nan 8.310 nan 0.000 0.449 106 A N 1.800 124.196 122.820 -0.707 0.000 1.940 106 A HA -0.059 4.259 4.320 -0.003 0.000 0.219 106 A C 2.418 179.311 177.584 -1.151 0.000 1.176 106 A CA 2.152 53.280 52.037 -1.516 0.000 0.631 106 A CB -1.689 16.802 19.000 -0.847 0.000 0.814 106 A HN 0.575 nan 8.150 nan 0.000 0.446 107 T N 0.200 114.374 114.554 -0.634 0.000 2.746 107 T HA -0.000 4.348 4.350 -0.003 0.000 0.267 107 T C 2.247 176.688 174.700 -0.431 0.000 1.039 107 T CA 1.505 63.317 62.100 -0.480 0.000 1.142 107 T CB -0.476 68.171 68.868 -0.368 0.000 0.866 107 T HN 0.619 nan 8.240 nan 0.000 0.444 108 A N 1.505 124.112 122.820 -0.354 0.000 1.892 108 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 108 A C 2.164 179.698 177.584 -0.083 0.000 1.188 108 A CA 2.092 53.998 52.037 -0.218 0.000 0.631 108 A CB -1.118 17.791 19.000 -0.151 0.000 0.822 108 A HN 0.873 nan 8.150 nan 0.000 0.447 109 W N 0.802 122.078 121.300 -0.039 0.000 2.576 109 W HA 0.064 4.722 4.660 -0.003 0.000 0.270 109 W C 1.940 178.532 176.519 0.123 0.000 1.255 109 W CA 1.249 58.638 57.345 0.072 0.000 1.314 109 W CB -0.928 28.603 29.460 0.118 0.000 1.101 109 W HN 0.332 nan 8.180 nan 0.000 0.595 110 S N -0.084 115.476 115.700 -0.232 0.000 2.470 110 S HA -0.045 4.423 4.470 -0.003 0.000 0.225 110 S C 1.539 176.094 174.600 -0.075 0.000 1.006 110 S CA 1.223 59.384 58.200 -0.065 0.000 0.934 110 S CB -0.970 62.053 63.200 -0.294 0.000 0.778 110 S HN 0.405 nan 8.310 nan 0.000 0.517 111 T N -4.317 109.975 114.554 -0.436 0.000 2.986 111 T HA 0.535 4.883 4.350 -0.003 0.000 0.264 111 T C 1.491 175.212 174.700 -1.632 0.000 0.964 111 T CA 0.658 62.228 62.100 -0.883 0.000 0.895 111 T CB 0.137 68.731 68.868 -0.456 0.000 1.163 111 T HN 1.165 nan 8.240 nan 0.000 0.517 112 G N 0.754 108.870 108.800 -1.139 0.000 2.159 112 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.256 112 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.256 112 G C 0.038 174.761 174.900 -0.295 0.000 0.977 112 G CA 0.191 44.877 45.100 -0.690 0.000 0.652 112 G HN 1.171 nan 8.290 nan 0.000 0.531 113 V N 0.268 119.951 119.914 -0.385 0.000 2.735 113 V HA 0.700 4.818 4.120 -0.003 0.000 0.310 113 V C -0.055 175.881 176.094 -0.265 0.000 1.061 113 V CA -1.333 60.783 62.300 -0.306 0.000 0.913 113 V CB 1.725 33.244 31.823 -0.506 0.000 1.005 113 V HN 0.166 nan 8.190 nan 0.000 0.428 114 K N 2.828 123.112 120.400 -0.194 0.000 2.295 114 K HA 0.448 4.766 4.320 -0.003 0.000 0.270 114 K C -0.072 176.425 176.600 -0.171 0.000 1.011 114 K CA 0.154 56.332 56.287 -0.182 0.000 0.953 114 K CB 1.411 33.832 32.500 -0.132 0.000 0.956 114 K HN 0.899 nan 8.250 nan 0.000 0.477 115 T N 0.496 114.949 114.554 -0.168 0.000 2.647 115 T HA 0.480 4.828 4.350 -0.003 0.000 0.295 115 T C -1.409 173.229 174.700 -0.104 0.000 1.126 115 T CA -0.713 61.293 62.100 -0.158 0.000 1.040 115 T CB 0.364 69.059 68.868 -0.289 0.000 1.472 115 T HN 0.399 nan 8.240 nan 0.000 0.500 116 Y N 0.677 120.924 120.300 -0.089 0.000 2.354 116 Y HA 0.666 5.214 4.550 -0.003 0.000 0.322 116 Y C 0.460 176.329 175.900 -0.051 0.000 1.253 116 Y CA -1.458 56.602 58.100 -0.065 0.000 1.272 116 Y CB -0.013 38.410 38.460 -0.061 0.000 1.255 116 Y HN 0.349 nan 8.280 nan 0.000 0.500 117 N N 1.235 119.981 118.700 0.077 0.000 2.411 117 N HA 0.245 4.983 4.740 -0.003 0.000 0.261 117 N C 1.043 176.564 175.510 0.018 0.000 1.248 117 N CA 1.504 54.566 53.050 0.020 0.000 0.885 117 N CB 0.755 39.282 38.487 0.066 0.000 1.062 117 N HN 1.111 nan 8.380 nan 0.000 0.471 118 G N 0.060 108.813 108.800 -0.078 0.000 2.194 118 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.236 118 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.236 118 G C 0.213 175.011 174.900 -0.170 0.000 0.987 118 G CA 0.152 45.220 45.100 -0.053 0.000 0.635 118 G HN 0.891 nan 8.290 nan 0.000 0.520 119 A N 0.066 122.600 122.820 -0.477 0.000 2.322 119 A HA 0.814 5.132 4.320 -0.003 0.000 0.269 119 A C 0.010 177.397 177.584 -0.327 0.000 1.094 119 A CA -0.023 51.688 52.037 -0.543 0.000 0.807 119 A CB 0.660 18.996 19.000 -1.107 0.000 1.047 119 A HN 0.881 nan 8.150 nan 0.000 0.487 120 L N 1.566 122.652 121.223 -0.227 0.000 2.372 120 L HA 0.514 4.853 4.340 -0.003 0.000 0.273 120 L C 1.016 177.762 176.870 -0.208 0.000 0.989 120 L CA 0.096 54.804 54.840 -0.219 0.000 0.841 120 L CB 1.606 43.559 42.059 -0.176 0.000 1.225 120 L HN 1.239 nan 8.230 nan 0.000 0.414 121 G N 2.928 111.579 108.800 -0.249 0.000 2.225 121 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.267 121 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.267 121 G C -0.154 174.814 174.900 0.113 0.000 1.024 121 G CA 0.517 45.512 45.100 -0.175 0.000 0.784 121 G HN 0.705 nan 8.290 nan 0.000 0.507 122 V N -3.139 116.785 119.914 0.016 0.000 3.049 122 V HA 0.867 4.985 4.120 -0.003 0.000 0.309 122 V C 0.013 176.120 176.094 0.021 0.000 1.148 122 V CA -0.535 61.831 62.300 0.110 0.000 0.990 122 V CB 2.169 34.061 31.823 0.114 0.000 1.039 122 V HN 0.390 nan 8.190 nan 0.000 0.430 123 D N 2.563 123.031 120.400 0.114 0.000 2.507 123 D HA 0.300 4.938 4.640 -0.003 0.000 0.280 123 D C 1.403 177.758 176.300 0.091 0.000 1.219 123 D CA -0.166 53.844 54.000 0.015 0.000 1.085 123 D CB 0.505 41.322 40.800 0.029 0.000 1.134 123 D HN 0.796 nan 8.370 nan 0.000 0.583 124 I N -3.004 117.543 120.570 -0.039 0.000 2.916 124 I HA -0.085 4.083 4.170 -0.003 0.000 0.267 124 I C 0.741 176.735 176.117 -0.205 0.000 1.263 124 I CA 0.843 62.109 61.300 -0.057 0.000 1.471 124 I CB -0.574 37.294 38.000 -0.220 0.000 1.089 124 I HN 0.211 nan 8.210 nan 0.000 0.468 125 H N 1.868 121.006 119.070 0.112 0.000 2.529 125 H HA 0.237 4.791 4.556 -0.003 0.000 0.277 125 H C 0.215 175.592 175.328 0.081 0.000 1.004 125 H CA 0.177 56.266 56.048 0.069 0.000 1.167 125 H CB 0.044 29.842 29.762 0.060 0.000 1.445 125 H HN 0.525 nan 8.280 nan 0.000 0.554 126 E N 0.058 120.375 120.200 0.195 0.000 3.181 126 E HA -0.191 4.158 4.350 -0.003 0.000 0.293 126 E C 0.344 177.028 176.600 0.141 0.000 0.936 126 E CA 0.392 56.898 56.400 0.177 0.000 0.975 126 E CB -0.899 28.880 29.700 0.132 0.000 1.496 126 E HN 0.361 nan 8.360 nan 0.000 0.429 127 K N 1.810 122.308 120.400 0.163 0.000 2.205 127 K HA 0.119 4.438 4.320 -0.003 0.000 0.279 127 K C -0.212 176.440 176.600 0.087 0.000 1.027 127 K CA -0.515 55.822 56.287 0.084 0.000 0.932 127 K CB 0.733 33.271 32.500 0.063 0.000 1.032 127 K HN -0.109 nan 8.250 nan 0.000 0.466 128 D N 2.607 122.986 120.400 -0.036 0.000 2.362 128 D HA 0.135 4.773 4.640 -0.003 0.000 0.242 128 D C -0.184 176.008 176.300 -0.180 0.000 1.132 128 D CA 0.430 54.405 54.000 -0.041 0.000 0.907 128 D CB 0.582 41.217 40.800 -0.275 0.000 1.195 128 D HN 0.477 nan 8.370 nan 0.000 0.429 129 H N -0.061 119.018 119.070 0.016 0.000 2.856 129 H HA 0.274 4.829 4.556 -0.003 0.000 0.355 129 H C -2.372 172.994 175.328 0.063 0.000 1.079 129 H CA -1.514 54.524 56.048 -0.016 0.000 1.240 129 H CB 2.178 31.895 29.762 -0.075 0.000 1.701 129 H HN 0.011 nan 8.280 nan 0.000 0.527 130 P HA -0.043 nan 4.420 nan 0.000 0.266 130 P C 0.219 177.596 177.300 0.128 0.000 1.195 130 P CA 0.118 63.294 63.100 0.126 0.000 0.768 130 P CB 0.593 32.340 31.700 0.078 0.000 0.838 131 T N -0.041 114.588 114.554 0.124 0.000 2.874 131 T HA 0.203 4.552 4.350 -0.003 0.000 0.281 131 T C 1.139 175.889 174.700 0.083 0.000 0.994 131 T CA -0.557 61.579 62.100 0.059 0.000 1.015 131 T CB 0.406 69.257 68.868 -0.027 0.000 1.028 131 T HN 0.186 nan 8.240 nan 0.000 0.523 132 I N 1.240 121.855 120.570 0.074 0.000 2.335 132 I HA -0.030 4.138 4.170 -0.003 0.000 0.251 132 I C 1.954 177.847 176.117 -0.373 0.000 1.129 132 I CA 1.192 62.396 61.300 -0.160 0.000 1.402 132 I CB -0.576 37.225 38.000 -0.332 0.000 1.069 132 I HN 0.794 nan 8.210 nan 0.000 0.424 133 L N -0.108 120.918 121.223 -0.329 0.000 2.044 133 L HA -0.155 4.184 4.340 -0.003 0.000 0.205 133 L C 2.380 179.209 176.870 -0.069 0.000 1.075 133 L CA 1.429 56.131 54.840 -0.229 0.000 0.747 133 L CB -0.468 41.558 42.059 -0.056 0.000 0.903 133 L HN 0.224 nan 8.230 nan 0.000 0.435 134 E N -0.248 119.940 120.200 -0.020 0.000 2.058 134 E HA -0.285 4.064 4.350 -0.003 0.000 0.194 134 E C 2.204 178.807 176.600 0.005 0.000 0.997 134 E CA 1.975 58.387 56.400 0.021 0.000 0.801 134 E CB -0.222 29.513 29.700 0.059 0.000 0.746 134 E HN 0.532 nan 8.360 nan 0.000 0.450 135 M N 0.363 119.957 119.600 -0.011 0.000 2.117 135 M HA -0.178 4.300 4.480 -0.003 0.000 0.262 135 M C 2.505 178.785 176.300 -0.034 0.000 1.065 135 M CA 1.504 56.793 55.300 -0.018 0.000 1.114 135 M CB -0.267 32.318 32.600 -0.025 0.000 1.361 135 M HN 0.145 nan 8.290 nan 0.000 0.408 136 A N 0.301 123.082 122.820 -0.065 0.000 1.902 136 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 136 A C 2.140 179.737 177.584 0.023 0.000 1.181 136 A CA 2.014 54.036 52.037 -0.024 0.000 0.623 136 A CB -0.663 18.325 19.000 -0.020 0.000 0.818 136 A HN 0.462 nan 8.150 nan 0.000 0.443 137 K N -0.387 120.028 120.400 0.026 0.000 2.097 137 K HA -0.052 4.266 4.320 -0.003 0.000 0.206 137 K C 2.104 178.721 176.600 0.028 0.000 1.049 137 K CA 1.113 57.424 56.287 0.040 0.000 0.933 137 K CB -0.297 32.227 32.500 0.041 0.000 0.717 137 K HN 0.379 nan 8.250 nan 0.000 0.442 138 A N 0.967 123.798 122.820 0.019 0.000 1.898 138 A HA -0.053 4.265 4.320 -0.003 0.000 0.216 138 A C 2.227 179.820 177.584 0.015 0.000 1.181 138 A CA 1.693 53.739 52.037 0.016 0.000 0.620 138 A CB -0.699 18.308 19.000 0.012 0.000 0.819 138 A HN 0.432 nan 8.150 nan 0.000 0.442 139 A N -1.996 120.831 122.820 0.013 0.000 2.239 139 A HA 0.373 4.691 4.320 -0.003 0.000 0.209 139 A C 1.850 179.447 177.584 0.022 0.000 1.171 139 A CA 1.398 53.443 52.037 0.013 0.000 0.768 139 A CB -0.915 18.088 19.000 0.005 0.000 0.790 139 A HN 1.913 nan 8.150 nan 0.000 0.478 140 G N -1.805 107.013 108.800 0.029 0.000 2.176 140 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.232 140 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.232 140 G C 0.154 175.086 174.900 0.053 0.000 0.986 140 G CA 0.114 45.235 45.100 0.036 0.000 0.643 140 G HN 0.411 nan 8.290 nan 0.000 0.522 141 L N 0.981 122.244 121.223 0.067 0.000 2.453 141 L HA 0.623 4.961 4.340 -0.003 0.000 0.261 141 L C 1.309 178.254 176.870 0.125 0.000 1.179 141 L CA -0.191 54.712 54.840 0.104 0.000 0.813 141 L CB 0.726 42.857 42.059 0.119 0.000 1.110 141 L HN 0.332 nan 8.230 nan 0.000 0.466 142 A N 1.151 124.071 122.820 0.167 0.000 2.351 142 A HA 0.573 4.891 4.320 -0.003 0.000 0.257 142 A C 0.082 177.790 177.584 0.206 0.000 1.087 142 A CA -0.149 51.976 52.037 0.147 0.000 0.798 142 A CB 0.386 19.461 19.000 0.125 0.000 1.033 142 A HN 0.759 nan 8.150 nan 0.000 0.488 143 T N -1.078 113.569 114.554 0.155 0.000 2.912 143 T HA 0.727 5.076 4.350 -0.003 0.000 0.299 143 T C -0.265 174.521 174.700 0.143 0.000 1.052 143 T CA -0.010 62.220 62.100 0.217 0.000 0.996 143 T CB 1.724 70.711 68.868 0.198 0.000 1.070 143 T HN 1.496 nan 8.240 nan 0.000 0.465 144 G N 0.954 109.851 108.800 0.161 0.000 2.571 144 G HA2 0.603 4.562 3.960 -0.003 0.000 0.304 144 G HA3 0.603 4.562 3.960 -0.003 0.000 0.304 144 G C -1.608 173.356 174.900 0.107 0.000 1.314 144 G CA -0.877 44.263 45.100 0.067 0.000 0.975 144 G HN 0.810 nan 8.290 nan 0.000 0.485 145 N N 0.490 119.239 118.700 0.081 0.000 2.533 145 N HA 0.498 5.236 4.740 -0.003 0.000 0.289 145 N C -1.424 174.122 175.510 0.059 0.000 1.103 145 N CA -0.297 52.812 53.050 0.097 0.000 0.877 145 N CB 2.031 40.588 38.487 0.117 0.000 1.419 145 N HN 0.296 nan 8.380 nan 0.000 0.517 146 V N 1.507 121.447 119.914 0.043 0.000 2.656 146 V HA 0.818 4.936 4.120 -0.003 0.000 0.307 146 V C -0.300 175.816 176.094 0.038 0.000 1.051 146 V CA -0.582 61.739 62.300 0.036 0.000 0.893 146 V CB 1.608 33.434 31.823 0.005 0.000 0.999 146 V HN 0.712 nan 8.190 nan 0.000 0.426 147 S N 1.654 117.383 115.700 0.048 0.000 2.588 147 S HA 0.484 4.952 4.470 -0.003 0.000 0.269 147 S C 0.500 175.128 174.600 0.047 0.000 1.157 147 S CA 0.271 58.496 58.200 0.041 0.000 0.824 147 S CB 2.201 65.430 63.200 0.048 0.000 1.126 147 S HN 0.989 nan 8.310 nan 0.000 0.464 148 T N 0.052 114.626 114.554 0.032 0.000 3.086 148 T HA 0.601 4.949 4.350 -0.003 0.000 0.250 148 T C 0.742 175.471 174.700 0.048 0.000 1.074 148 T CA 0.402 62.522 62.100 0.033 0.000 0.988 148 T CB 0.053 68.922 68.868 0.002 0.000 0.988 148 T HN 0.837 nan 8.240 nan 0.000 0.530 149 A N 1.346 124.197 122.820 0.051 0.000 2.298 149 A HA 0.602 4.921 4.320 -0.003 0.000 0.302 149 A C -0.105 177.514 177.584 0.058 0.000 1.177 149 A CA -0.892 51.181 52.037 0.060 0.000 0.912 149 A CB 0.483 19.520 19.000 0.063 0.000 1.331 149 A HN 0.474 nan 8.150 nan 0.000 0.504 150 E N 0.013 120.251 120.200 0.063 0.000 2.376 150 E HA 0.077 4.425 4.350 -0.003 0.000 0.266 150 E C 0.256 176.851 176.600 -0.008 0.000 1.009 150 E CA -0.538 55.892 56.400 0.050 0.000 0.902 150 E CB 0.424 30.177 29.700 0.089 0.000 0.972 150 E HN 0.432 nan 8.360 nan 0.000 0.439 151 L N 3.215 124.438 121.223 0.001 0.000 2.263 151 L HA -0.223 4.115 4.340 -0.003 0.000 0.216 151 L C 1.810 178.603 176.870 -0.128 0.000 1.111 151 L CA 1.759 56.587 54.840 -0.020 0.000 0.773 151 L CB -0.780 41.306 42.059 0.045 0.000 0.906 151 L HN 0.554 nan 8.230 nan 0.000 0.439 152 Q N -1.254 118.377 119.800 -0.281 0.000 2.432 152 Q HA -0.012 4.326 4.340 -0.003 0.000 0.205 152 Q C 0.617 176.251 176.000 -0.611 0.000 0.945 152 Q CA 0.030 55.476 55.803 -0.594 0.000 0.924 152 Q CB -0.146 27.907 28.738 -1.141 0.000 1.016 152 Q HN 0.327 nan 8.270 nan 0.000 0.503 153 D N -0.490 119.723 120.400 -0.312 0.000 2.378 153 D HA 0.087 4.725 4.640 -0.003 0.000 0.238 153 D C 0.986 177.243 176.300 -0.071 0.000 1.180 153 D CA 0.566 54.510 54.000 -0.094 0.000 0.895 153 D CB 0.838 41.657 40.800 0.031 0.000 1.192 153 D HN 0.127 nan 8.370 nan 0.000 0.438 154 A N 2.383 125.198 122.820 -0.007 0.000 1.882 154 A HA -0.294 4.024 4.320 -0.003 0.000 0.220 154 A C 2.157 179.705 177.584 -0.061 0.000 1.253 154 A CA 2.972 54.987 52.037 -0.036 0.000 0.664 154 A CB -1.287 17.712 19.000 -0.001 0.000 0.838 154 A HN 0.727 nan 8.150 nan 0.000 0.460 155 T N 0.474 115.028 114.554 0.001 0.000 2.635 155 T HA -0.110 4.238 4.350 -0.003 0.000 0.267 155 T C -0.107 174.623 174.700 0.050 0.000 1.040 155 T CA 1.929 64.060 62.100 0.051 0.000 1.156 155 T CB -1.269 67.696 68.868 0.162 0.000 0.863 155 T HN 0.596 nan 8.240 nan 0.000 0.430 156 P HA 0.156 nan 4.420 nan 0.000 0.222 156 P C 1.380 178.669 177.300 -0.018 0.000 1.153 156 P CA 1.050 64.172 63.100 0.036 0.000 0.798 156 P CB -0.118 31.600 31.700 0.030 0.000 0.796 157 A N 1.105 123.881 122.820 -0.075 0.000 1.898 157 A HA 0.001 4.320 4.320 -0.003 0.000 0.216 157 A C 2.501 179.995 177.584 -0.151 0.000 1.181 157 A CA 1.852 53.816 52.037 -0.121 0.000 0.620 157 A CB -1.568 17.335 19.000 -0.162 0.000 0.819 157 A HN 0.197 nan 8.150 nan 0.000 0.442 158 A N -0.227 122.487 122.820 -0.175 0.000 2.032 158 A HA -0.115 4.203 4.320 -0.003 0.000 0.221 158 A C 2.064 179.504 177.584 -0.240 0.000 1.165 158 A CA 1.614 53.498 52.037 -0.255 0.000 0.645 158 A CB -0.600 18.193 19.000 -0.345 0.000 0.807 158 A HN 0.509 nan 8.150 nan 0.000 0.453 159 L N -0.853 120.294 121.223 -0.126 0.000 2.240 159 L HA -0.057 4.281 4.340 -0.003 0.000 0.211 159 L C 1.957 178.781 176.870 -0.076 0.000 1.106 159 L CA 1.210 56.012 54.840 -0.064 0.000 0.793 159 L CB -0.027 42.070 42.059 0.063 0.000 0.927 159 L HN 0.452 nan 8.230 nan 0.000 0.446 160 V N -5.195 114.662 119.914 -0.094 0.000 3.432 160 V HA 0.574 4.692 4.120 -0.003 0.000 0.298 160 V C 0.441 176.475 176.094 -0.100 0.000 1.464 160 V CA -0.068 62.198 62.300 -0.057 0.000 1.046 160 V CB 0.101 31.923 31.823 -0.002 0.000 0.887 160 V HN 0.089 nan 8.190 nan 0.000 0.441 161 A N 0.105 122.785 122.820 -0.234 0.000 2.413 161 A HA 0.864 5.182 4.320 -0.003 0.000 0.307 161 A C -0.981 176.349 177.584 -0.423 0.000 1.087 161 A CA -0.541 51.377 52.037 -0.199 0.000 0.750 161 A CB 1.158 20.081 19.000 -0.128 0.000 1.296 161 A HN 0.537 nan 8.150 nan 0.000 0.423 162 H N 1.163 120.208 119.070 -0.042 0.000 2.991 162 H HA 0.496 5.050 4.556 -0.003 0.000 0.304 162 H C -1.059 174.255 175.328 -0.023 0.000 1.040 162 H CA -0.320 55.706 56.048 -0.037 0.000 1.410 162 H CB 1.233 30.981 29.762 -0.024 0.000 1.529 162 H HN 0.718 nan 8.280 nan 0.000 0.509 163 V N -0.075 119.864 119.914 0.042 0.000 2.971 163 V HA 0.323 4.441 4.120 -0.003 0.000 0.309 163 V C 1.159 177.277 176.094 0.040 0.000 1.130 163 V CA -0.805 61.520 62.300 0.041 0.000 0.964 163 V CB 1.840 33.676 31.823 0.022 0.000 1.029 163 V HN 0.684 nan 8.190 nan 0.000 0.427 164 T N -1.126 113.475 114.554 0.078 0.000 3.035 164 T HA 0.111 4.459 4.350 -0.003 0.000 0.268 164 T C 0.791 175.575 174.700 0.140 0.000 1.109 164 T CA 1.091 63.276 62.100 0.143 0.000 1.119 164 T CB -0.160 68.798 68.868 0.150 0.000 0.900 164 T HN 1.356 nan 8.240 nan 0.000 0.503 165 S N 0.618 116.365 115.700 0.077 0.000 2.572 165 S HA 0.379 4.847 4.470 -0.003 0.000 0.274 165 S C 0.986 175.616 174.600 0.050 0.000 1.150 165 S CA -1.045 57.197 58.200 0.070 0.000 0.944 165 S CB 1.527 64.773 63.200 0.076 0.000 1.071 165 S HN 0.455 nan 8.310 nan 0.000 0.479 166 R N 3.601 124.126 120.500 0.042 0.000 2.159 166 R HA -0.063 4.276 4.340 -0.003 0.000 0.237 166 R C 1.111 177.518 176.300 0.179 0.000 1.131 166 R CA 1.408 57.551 56.100 0.073 0.000 0.982 166 R CB -0.512 29.826 30.300 0.064 0.000 0.868 166 R HN 0.558 nan 8.270 nan 0.000 0.453 167 K N 0.538 121.007 120.400 0.116 0.000 2.362 167 K HA 0.001 4.319 4.320 -0.003 0.000 0.200 167 K C 0.420 177.097 176.600 0.129 0.000 1.046 167 K CA 0.720 57.050 56.287 0.072 0.000 0.952 167 K CB -0.001 32.489 32.500 -0.016 0.000 0.753 167 K HN 0.181 nan 8.250 nan 0.000 0.466 168 c N 2.525 121.214 118.600 0.147 0.000 3.329 168 c HA 0.082 4.650 4.570 -0.003 0.000 0.537 168 c C 1.346 175.548 174.090 0.187 0.000 1.034 168 c CA -0.812 55.591 56.329 0.123 0.000 1.086 168 c CB -2.329 40.220 42.510 0.065 0.000 1.392 168 c HN 0.325 nan 8.230 nan 0.000 0.612 169 Y N 1.746 122.017 120.300 -0.049 0.000 2.089 169 Y HA 0.108 4.656 4.550 -0.003 0.000 0.282 169 Y C 1.923 177.759 175.900 -0.106 0.000 1.139 169 Y CA 1.706 59.763 58.100 -0.072 0.000 1.123 169 Y CB -0.811 37.613 38.460 -0.061 0.000 0.980 169 Y HN 0.529 nan 8.280 nan 0.000 0.493 170 G N -2.622 106.231 108.800 0.089 0.000 3.140 170 G HA2 0.381 4.339 3.960 -0.003 0.000 0.271 170 G HA3 0.381 4.339 3.960 -0.003 0.000 0.271 170 G C -2.119 172.776 174.900 -0.009 0.000 1.370 170 G CA -1.173 43.916 45.100 -0.019 0.000 1.014 170 G HN -0.159 nan 8.290 nan 0.000 0.541 171 P HA -0.198 nan 4.420 nan 0.000 0.214 171 P C 2.442 179.742 177.300 -0.000 0.000 1.169 171 P CA 2.922 66.016 63.100 -0.009 0.000 0.908 171 P CB 0.034 31.729 31.700 -0.008 0.000 0.791 172 S N -0.214 115.485 115.700 -0.002 0.000 2.359 172 S HA -0.242 4.226 4.470 -0.003 0.000 0.222 172 S C 2.176 176.774 174.600 -0.003 0.000 1.038 172 S CA 1.679 59.878 58.200 -0.002 0.000 1.051 172 S CB -1.743 61.454 63.200 -0.005 0.000 0.944 172 S HN 0.164 nan 8.310 nan 0.000 0.433 173 A N 1.706 124.525 122.820 -0.002 0.000 1.933 173 A HA -0.016 4.303 4.320 -0.003 0.000 0.218 173 A C 2.438 180.027 177.584 0.008 0.000 1.175 173 A CA 2.048 54.082 52.037 -0.005 0.000 0.628 173 A CB -1.646 17.348 19.000 -0.011 0.000 0.814 173 A HN 0.619 nan 8.150 nan 0.000 0.444 174 T N 0.115 114.679 114.554 0.017 0.000 2.746 174 T HA -0.114 4.235 4.350 -0.003 0.000 0.267 174 T C 2.187 176.895 174.700 0.013 0.000 1.039 174 T CA 1.627 63.738 62.100 0.019 0.000 1.142 174 T CB -0.362 68.516 68.868 0.017 0.000 0.866 174 T HN 0.470 nan 8.240 nan 0.000 0.444 175 S N 1.596 117.301 115.700 0.008 0.000 2.400 175 S HA -0.172 4.296 4.470 -0.003 0.000 0.232 175 S C 2.118 176.720 174.600 0.005 0.000 1.025 175 S CA 1.596 59.800 58.200 0.006 0.000 0.993 175 S CB -0.282 62.921 63.200 0.004 0.000 0.808 175 S HN 0.857 nan 8.310 nan 0.000 0.478 176 E N 0.289 120.491 120.200 0.002 0.000 2.389 176 E HA 0.144 4.492 4.350 -0.003 0.000 0.199 176 E C 1.534 178.135 176.600 0.002 0.000 0.978 176 E CA 0.219 56.619 56.400 0.000 0.000 0.912 176 E CB 0.027 29.724 29.700 -0.005 0.000 0.907 176 E HN 0.272 nan 8.360 nan 0.000 0.494 177 K N -0.200 120.204 120.400 0.006 0.000 2.350 177 K HA 0.244 4.563 4.320 -0.003 0.000 0.196 177 K C 0.068 176.681 176.600 0.022 0.000 1.084 177 K CA 0.334 56.628 56.287 0.011 0.000 0.967 177 K CB 0.932 33.438 32.500 0.009 0.000 0.950 177 K HN 0.033 nan 8.250 nan 0.000 0.512 178 c N 2.861 121.475 118.600 0.024 0.000 3.273 178 c HA 0.241 4.810 4.570 -0.003 0.000 0.227 178 c C -1.547 172.557 174.090 0.023 0.000 1.409 178 c CA -1.428 54.919 56.329 0.030 0.000 1.516 178 c CB 0.382 42.914 42.510 0.037 0.000 1.853 178 c HN 0.285 nan 8.230 nan 0.000 0.472 179 P HA -0.150 nan 4.420 nan 0.000 0.216 179 P C 1.610 178.918 177.300 0.015 0.000 1.150 179 P CA 2.030 65.138 63.100 0.013 0.000 0.843 179 P CB 0.206 31.912 31.700 0.009 0.000 0.787 180 G N -0.497 108.314 108.800 0.019 0.000 2.471 180 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.219 180 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.219 180 G C 1.259 176.172 174.900 0.021 0.000 1.125 180 G CA 0.585 45.696 45.100 0.019 0.000 0.775 180 G HN 0.368 nan 8.290 nan 0.000 0.548 181 N N 0.175 118.890 118.700 0.026 0.000 2.356 181 N HA 0.321 5.060 4.740 -0.003 0.000 0.178 181 N C 1.045 176.569 175.510 0.022 0.000 1.075 181 N CA 0.150 53.216 53.050 0.027 0.000 0.889 181 N CB 0.349 38.857 38.487 0.035 0.000 0.999 181 N HN 0.276 nan 8.380 nan 0.000 0.464 182 A N 0.860 123.692 122.820 0.019 0.000 2.567 182 A HA -0.033 4.285 4.320 -0.003 0.000 0.240 182 A C 1.255 178.849 177.584 0.017 0.000 1.053 182 A CA -0.121 51.925 52.037 0.016 0.000 0.755 182 A CB 0.074 19.082 19.000 0.013 0.000 0.978 182 A HN 0.269 nan 8.150 nan 0.000 0.507 183 L N 1.956 123.191 121.223 0.019 0.000 2.017 183 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 183 L C 2.654 179.535 176.870 0.019 0.000 1.073 183 L CA 2.652 57.507 54.840 0.025 0.000 0.745 183 L CB -0.577 41.503 42.059 0.035 0.000 0.894 183 L HN 0.908 nan 8.230 nan 0.000 0.432 184 E N -0.100 120.109 120.200 0.016 0.000 2.401 184 E HA -0.244 4.105 4.350 -0.003 0.000 0.199 184 E C 1.003 177.607 176.600 0.007 0.000 1.023 184 E CA 1.149 57.556 56.400 0.010 0.000 0.859 184 E CB -0.256 29.449 29.700 0.009 0.000 0.780 184 E HN 0.533 nan 8.360 nan 0.000 0.523 185 K N -0.063 120.342 120.400 0.008 0.000 2.514 185 K HA 0.233 4.551 4.320 -0.003 0.000 0.207 185 K C 0.530 177.133 176.600 0.006 0.000 1.035 185 K CA 0.291 56.582 56.287 0.006 0.000 1.113 185 K CB 0.725 33.229 32.500 0.006 0.000 0.846 185 K HN 0.253 nan 8.250 nan 0.000 0.491 186 G N 1.040 109.844 108.800 0.007 0.000 2.148 186 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.254 186 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.254 186 G C 0.438 175.343 174.900 0.008 0.000 0.981 186 G CA 0.007 45.111 45.100 0.006 0.000 0.670 186 G HN 0.511 nan 8.290 nan 0.000 0.528 187 G N -0.903 107.904 108.800 0.012 0.000 2.588 187 G HA2 0.528 4.486 3.960 -0.003 0.000 0.281 187 G HA3 0.528 4.486 3.960 -0.003 0.000 0.281 187 G C 0.848 175.760 174.900 0.019 0.000 1.236 187 G CA 0.077 45.186 45.100 0.015 0.000 0.969 187 G HN 0.328 nan 8.290 nan 0.000 0.504 188 K N -0.265 120.148 120.400 0.021 0.000 2.432 188 K HA 0.287 4.605 4.320 -0.003 0.000 0.196 188 K C 1.109 177.729 176.600 0.034 0.000 1.038 188 K CA 0.711 57.014 56.287 0.027 0.000 0.986 188 K CB 0.061 32.576 32.500 0.025 0.000 0.782 188 K HN 0.911 nan 8.250 nan 0.000 0.485 189 G N 1.032 109.849 108.800 0.028 0.000 2.423 189 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.684 189 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.684 189 G C -0.384 174.521 174.900 0.008 0.000 1.309 189 G CA -0.502 44.610 45.100 0.020 0.000 0.950 189 G HN 0.166 nan 8.290 nan 0.000 0.587 190 S N -0.927 114.766 115.700 -0.011 0.000 2.626 190 S HA 0.550 5.018 4.470 -0.003 0.000 0.257 190 S C 1.824 176.393 174.600 -0.052 0.000 1.288 190 S CA 0.094 58.280 58.200 -0.024 0.000 0.980 190 S CB 0.830 64.008 63.200 -0.037 0.000 0.975 190 S HN 0.868 nan 8.310 nan 0.000 0.577 191 I N 0.850 121.378 120.570 -0.069 0.000 2.127 191 I HA -0.201 3.967 4.170 -0.003 0.000 0.241 191 I C 2.737 178.752 176.117 -0.170 0.000 1.075 191 I CA 1.715 62.944 61.300 -0.118 0.000 1.334 191 I CB -1.010 36.891 38.000 -0.166 0.000 1.040 191 I HN 0.740 nan 8.210 nan 0.000 0.405 192 T N -0.028 114.381 114.554 -0.241 0.000 2.720 192 T HA -0.206 4.142 4.350 -0.003 0.000 0.268 192 T C 1.736 176.256 174.700 -0.300 0.000 1.037 192 T CA 1.437 63.307 62.100 -0.384 0.000 1.144 192 T CB -0.287 68.221 68.868 -0.599 0.000 0.864 192 T HN 0.405 nan 8.240 nan 0.000 0.444 193 E N 0.954 121.037 120.200 -0.196 0.000 2.047 193 E HA -0.132 4.216 4.350 -0.003 0.000 0.191 193 E C 2.555 179.113 176.600 -0.070 0.000 0.987 193 E CA 0.943 57.270 56.400 -0.122 0.000 0.799 193 E CB -0.105 29.560 29.700 -0.058 0.000 0.752 193 E HN 0.558 nan 8.360 nan 0.000 0.449 194 Q N 0.454 120.226 119.800 -0.046 0.000 2.170 194 Q HA -0.137 4.202 4.340 -0.003 0.000 0.203 194 Q C 2.389 178.386 176.000 -0.005 0.000 0.976 194 Q CA 0.726 56.529 55.803 -0.001 0.000 0.858 194 Q CB -0.104 28.649 28.738 0.025 0.000 0.907 194 Q HN 0.324 nan 8.270 nan 0.000 0.433 195 L N 0.366 121.561 121.223 -0.048 0.000 2.017 195 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 195 L C 1.964 178.836 176.870 0.004 0.000 1.073 195 L CA 1.006 55.831 54.840 -0.026 0.000 0.745 195 L CB -0.165 41.859 42.059 -0.058 0.000 0.894 195 L HN 0.222 nan 8.230 nan 0.000 0.432 196 L N 0.419 121.604 121.223 -0.063 0.000 2.131 196 L HA -0.206 4.133 4.340 -0.003 0.000 0.210 196 L C 2.380 179.291 176.870 0.068 0.000 1.092 196 L CA 1.486 56.278 54.840 -0.080 0.000 0.759 196 L CB -1.869 40.070 42.059 -0.199 0.000 0.903 196 L HN 0.451 nan 8.230 nan 0.000 0.435 197 N N 0.162 118.887 118.700 0.041 0.000 2.171 197 N HA -0.080 4.658 4.740 -0.003 0.000 0.184 197 N C 1.909 177.476 175.510 0.094 0.000 1.021 197 N CA 1.423 54.517 53.050 0.074 0.000 0.854 197 N CB -0.157 38.371 38.487 0.068 0.000 0.994 197 N HN 0.263 nan 8.380 nan 0.000 0.426 198 A N 0.943 123.817 122.820 0.089 0.000 1.986 198 A HA -0.146 4.173 4.320 -0.003 0.000 0.220 198 A C 1.051 178.695 177.584 0.100 0.000 1.171 198 A CA 1.067 53.157 52.037 0.088 0.000 0.640 198 A CB -0.573 18.474 19.000 0.078 0.000 0.811 198 A HN 0.449 nan 8.150 nan 0.000 0.451 199 R N -1.665 118.930 120.500 0.157 0.000 3.127 199 R HA -0.163 4.175 4.340 -0.003 0.000 0.247 199 R C 0.074 176.417 176.300 0.072 0.000 0.896 199 R CA 0.146 56.329 56.100 0.139 0.000 0.624 199 R CB -1.946 28.369 30.300 0.026 0.000 1.154 199 R HN 0.891 nan 8.270 nan 0.000 0.474 200 A N 1.248 124.134 122.820 0.111 0.000 2.366 200 A HA 0.140 4.458 4.320 -0.003 0.000 0.249 200 A C 1.019 178.633 177.584 0.049 0.000 1.084 200 A CA 0.063 52.151 52.037 0.086 0.000 0.794 200 A CB 0.323 19.388 19.000 0.109 0.000 1.034 200 A HN 0.610 nan 8.150 nan 0.000 0.491 201 D N -0.296 120.120 120.400 0.028 0.000 2.144 201 D HA -0.031 4.607 4.640 -0.003 0.000 0.200 201 D C 0.075 176.371 176.300 -0.007 0.000 0.978 201 D CA 1.547 55.540 54.000 -0.013 0.000 0.833 201 D CB 0.015 40.805 40.800 -0.016 0.000 0.961 201 D HN 0.209 nan 8.370 nan 0.000 0.470 202 V N 0.720 120.641 119.914 0.011 0.000 2.531 202 V HA 0.316 4.434 4.120 -0.003 0.000 0.301 202 V C -0.347 175.771 176.094 0.040 0.000 1.034 202 V CA -0.466 61.839 62.300 0.008 0.000 0.865 202 V CB 2.215 34.015 31.823 -0.038 0.000 0.995 202 V HN -0.111 nan 8.190 nan 0.000 0.424 203 T N 6.569 121.151 114.554 0.047 0.000 2.949 203 T HA 0.706 5.054 4.350 -0.003 0.000 0.300 203 T C -0.817 173.893 174.700 0.016 0.000 0.988 203 T CA -0.318 61.809 62.100 0.046 0.000 0.993 203 T CB 0.869 69.775 68.868 0.063 0.000 0.984 203 T HN 0.393 nan 8.240 nan 0.000 0.442 204 L N 2.396 123.646 121.223 0.046 0.000 2.431 204 L HA 0.936 5.274 4.340 -0.003 0.000 0.266 204 L C 0.485 177.429 176.870 0.122 0.000 0.978 204 L CA -0.691 54.210 54.840 0.102 0.000 0.822 204 L CB 2.269 44.472 42.059 0.240 0.000 1.310 204 L HN 0.902 nan 8.230 nan 0.000 0.409 205 G N 0.924 109.802 108.800 0.130 0.000 2.367 205 G HA2 0.442 4.401 3.960 -0.003 0.000 0.272 205 G HA3 0.442 4.401 3.960 -0.003 0.000 0.272 205 G C -0.970 173.985 174.900 0.090 0.000 1.271 205 G CA -0.034 45.152 45.100 0.143 0.000 0.893 205 G HN 0.836 nan 8.290 nan 0.000 0.485 206 G N -2.073 106.772 108.800 0.075 0.000 2.702 206 G HA2 0.648 4.606 3.960 -0.003 0.000 0.254 206 G HA3 0.648 4.606 3.960 -0.003 0.000 0.254 206 G C 1.047 175.973 174.900 0.043 0.000 1.380 206 G CA 0.570 45.704 45.100 0.056 0.000 1.042 206 G HN 2.402 nan 8.290 nan 0.000 0.557 207 G N -2.069 106.772 108.800 0.069 0.000 2.203 207 G HA2 0.161 4.120 3.960 -0.003 0.000 0.231 207 G HA3 0.161 4.120 3.960 -0.003 0.000 0.231 207 G C 1.017 176.026 174.900 0.182 0.000 1.058 207 G CA 0.917 46.086 45.100 0.115 0.000 0.781 207 G HN 1.575 nan 8.290 nan 0.000 0.496 208 A N -0.231 122.644 122.820 0.092 0.000 2.015 208 A HA 0.153 4.472 4.320 -0.003 0.000 0.219 208 A C 2.148 179.834 177.584 0.170 0.000 1.163 208 A CA 2.247 54.330 52.037 0.076 0.000 0.646 208 A CB -0.269 18.703 19.000 -0.047 0.000 0.806 208 A HN 0.681 nan 8.150 nan 0.000 0.448 209 K N -0.369 120.109 120.400 0.130 0.000 2.015 209 K HA -0.204 4.114 4.320 -0.003 0.000 0.216 209 K C 1.849 178.516 176.600 0.112 0.000 1.052 209 K CA 2.173 58.523 56.287 0.106 0.000 0.937 209 K CB -0.471 32.083 32.500 0.091 0.000 0.719 209 K HN 0.416 nan 8.250 nan 0.000 0.446 210 T N 0.516 115.140 114.554 0.118 0.000 2.881 210 T HA -0.102 4.246 4.350 -0.003 0.000 0.270 210 T C 1.345 176.014 174.700 -0.051 0.000 1.068 210 T CA 1.165 63.281 62.100 0.027 0.000 1.131 210 T CB -0.266 68.596 68.868 -0.011 0.000 0.871 210 T HN 0.187 nan 8.240 nan 0.000 0.479 211 F N 1.313 121.239 119.950 -0.040 0.000 2.546 211 F HA 0.168 4.693 4.527 -0.003 0.000 0.298 211 F C 2.331 178.102 175.800 -0.049 0.000 1.120 211 F CA 0.207 58.166 58.000 -0.068 0.000 1.456 211 F CB -0.342 38.597 39.000 -0.102 0.000 1.088 211 F HN 0.148 nan 8.300 nan 0.000 0.572 212 A N -0.764 122.128 122.820 0.120 0.000 2.119 212 A HA -0.021 4.298 4.320 -0.003 0.000 0.216 212 A C 1.116 178.721 177.584 0.035 0.000 1.152 212 A CA 0.164 52.242 52.037 0.068 0.000 0.708 212 A CB -0.437 18.595 19.000 0.054 0.000 0.805 212 A HN 0.270 nan 8.150 nan 0.000 0.460 213 E N 0.652 120.860 120.200 0.013 0.000 2.409 213 E HA 0.269 4.617 4.350 -0.003 0.000 0.257 213 E C -0.067 176.535 176.600 0.003 0.000 1.150 213 E CA 0.519 56.919 56.400 -0.000 0.000 0.942 213 E CB 0.424 30.112 29.700 -0.020 0.000 0.979 213 E HN 0.443 nan 8.360 nan 0.000 0.447 214 T N -1.656 112.903 114.554 0.010 0.000 2.859 214 T HA 0.584 4.932 4.350 -0.003 0.000 0.281 214 T C -0.152 174.563 174.700 0.025 0.000 1.005 214 T CA -1.127 60.986 62.100 0.023 0.000 1.025 214 T CB 1.630 70.515 68.868 0.028 0.000 0.977 214 T HN 0.489 nan 8.240 nan 0.000 0.458 215 A N 2.444 125.292 122.820 0.047 0.000 2.488 215 A HA 0.436 4.755 4.320 -0.003 0.000 0.249 215 A C 1.600 179.214 177.584 0.049 0.000 1.083 215 A CA 0.018 52.090 52.037 0.059 0.000 0.768 215 A CB -0.215 18.857 19.000 0.120 0.000 1.017 215 A HN 1.134 nan 8.150 nan 0.000 0.496 216 T N -0.304 114.272 114.554 0.036 0.000 3.043 216 T HA 0.467 4.815 4.350 -0.003 0.000 0.263 216 T C 0.687 175.402 174.700 0.025 0.000 1.094 216 T CA 1.013 63.128 62.100 0.026 0.000 1.127 216 T CB -0.181 68.697 68.868 0.017 0.000 0.905 216 T HN 1.672 nan 8.240 nan 0.000 0.490 217 A N -0.627 122.214 122.820 0.035 0.000 2.534 217 A HA 0.810 5.128 4.320 -0.003 0.000 0.300 217 A C 0.433 178.039 177.584 0.036 0.000 1.223 217 A CA -0.261 51.791 52.037 0.024 0.000 0.666 217 A CB 0.633 19.643 19.000 0.016 0.000 1.316 217 A HN 1.514 nan 8.150 nan 0.000 0.468 218 G N -0.757 108.046 108.800 0.004 0.000 2.760 218 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.246 218 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.246 218 G C 0.557 175.386 174.900 -0.117 0.000 1.359 218 G CA 0.842 45.930 45.100 -0.020 0.000 0.861 218 G HN 1.380 nan 8.290 nan 0.000 0.541 219 E N -0.930 119.082 120.200 -0.313 0.000 2.160 219 E HA -0.104 4.244 4.350 -0.003 0.000 0.195 219 E C 1.086 177.261 176.600 -0.708 0.000 0.991 219 E CA 1.764 57.745 56.400 -0.697 0.000 0.810 219 E CB -0.072 28.818 29.700 -1.350 0.000 0.742 219 E HN 0.534 nan 8.360 nan 0.000 0.466 220 W N 2.009 123.315 121.300 0.010 0.000 3.015 220 W HA 0.204 4.863 4.660 -0.001 0.000 0.429 220 W C 0.187 176.710 176.519 0.006 0.000 0.976 220 W CA -0.671 56.681 57.345 0.011 0.000 2.086 220 W CB -0.497 28.972 29.460 0.015 0.000 1.125 220 W HN 0.167 nan 8.180 nan 0.000 0.721 221 Q N 0.279 120.138 119.800 0.099 0.000 2.304 221 Q HA 0.231 4.569 4.340 -0.003 0.000 0.301 221 Q C 1.477 177.519 176.000 0.070 0.000 1.063 221 Q CA 2.176 58.021 55.803 0.071 0.000 0.947 221 Q CB 0.598 29.347 28.738 0.019 0.000 1.201 221 Q HN 0.481 nan 8.270 nan 0.000 0.389 222 G N 3.195 112.032 108.800 0.063 0.000 2.320 222 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.242 222 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.242 222 G C -0.147 174.793 174.900 0.067 0.000 1.033 222 G CA 0.375 45.507 45.100 0.053 0.000 0.620 222 G HN 0.574 nan 8.290 nan 0.000 0.517 223 K N 1.991 122.453 120.400 0.103 0.000 2.144 223 K HA 0.505 4.823 4.320 -0.003 0.000 0.270 223 K C 1.008 177.656 176.600 0.079 0.000 1.005 223 K CA 0.218 56.568 56.287 0.105 0.000 0.932 223 K CB 0.935 33.535 32.500 0.165 0.000 1.021 223 K HN 0.396 nan 8.250 nan 0.000 0.462 224 T N -0.697 113.890 114.554 0.056 0.000 2.856 224 T HA 0.089 4.438 4.350 -0.003 0.000 0.306 224 T C 1.569 176.289 174.700 0.033 0.000 1.062 224 T CA -0.490 61.635 62.100 0.041 0.000 1.083 224 T CB 0.397 69.291 68.868 0.043 0.000 0.984 224 T HN 0.464 nan 8.240 nan 0.000 0.542 225 L N 0.331 121.564 121.223 0.018 0.000 2.191 225 L HA -0.061 4.277 4.340 -0.003 0.000 0.212 225 L C 3.100 180.032 176.870 0.103 0.000 1.103 225 L CA 1.475 56.309 54.840 -0.009 0.000 0.769 225 L CB -0.623 41.339 42.059 -0.162 0.000 0.908 225 L HN 0.788 nan 8.230 nan 0.000 0.438 226 R N 0.762 121.352 120.500 0.150 0.000 2.066 226 R HA -0.174 4.165 4.340 -0.003 0.000 0.232 226 R C 2.073 178.365 176.300 -0.014 0.000 1.131 226 R CA 1.546 57.688 56.100 0.070 0.000 0.955 226 R CB -0.101 30.214 30.300 0.024 0.000 0.851 226 R HN 0.364 nan 8.270 nan 0.000 0.432 227 E N 0.319 120.520 120.200 0.002 0.000 2.085 227 E HA -0.294 4.055 4.350 -0.003 0.000 0.194 227 E C 2.082 178.654 176.600 -0.046 0.000 0.994 227 E CA 1.548 57.948 56.400 -0.000 0.000 0.801 227 E CB -0.104 29.619 29.700 0.038 0.000 0.743 227 E HN 0.492 nan 8.360 nan 0.000 0.453 228 Q N 0.651 120.384 119.800 -0.112 0.000 2.096 228 Q HA -0.213 4.125 4.340 -0.003 0.000 0.204 228 Q C 2.169 177.961 176.000 -0.347 0.000 0.982 228 Q CA 1.548 57.127 55.803 -0.375 0.000 0.850 228 Q CB -0.148 28.318 28.738 -0.454 0.000 0.901 228 Q HN 0.242 nan 8.270 nan 0.000 0.422 229 A N 0.729 123.417 122.820 -0.220 0.000 1.883 229 A HA -0.281 4.037 4.320 -0.003 0.000 0.217 229 A C 1.990 179.569 177.584 -0.008 0.000 1.186 229 A CA 1.848 53.760 52.037 -0.208 0.000 0.624 229 A CB -0.731 18.089 19.000 -0.299 0.000 0.822 229 A HN 0.582 nan 8.150 nan 0.000 0.444 230 Q N -0.832 118.948 119.800 -0.033 0.000 2.061 230 Q HA -0.130 4.208 4.340 -0.003 0.000 0.204 230 Q C 2.415 178.432 176.000 0.028 0.000 0.984 230 Q CA 1.502 57.311 55.803 0.010 0.000 0.846 230 Q CB -0.410 28.326 28.738 -0.005 0.000 0.902 230 Q HN 0.687 nan 8.270 nan 0.000 0.421 231 A N 1.109 123.934 122.820 0.008 0.000 2.019 231 A HA -0.155 4.163 4.320 -0.003 0.000 0.219 231 A C 1.735 179.356 177.584 0.061 0.000 1.164 231 A CA 1.089 53.159 52.037 0.055 0.000 0.644 231 A CB -0.256 18.811 19.000 0.111 0.000 0.805 231 A HN 0.203 nan 8.150 nan 0.000 0.449 232 R N -1.337 119.164 120.500 0.001 0.000 2.320 232 R HA 0.240 4.579 4.340 -0.003 0.000 0.211 232 R C 1.098 177.423 176.300 0.041 0.000 0.931 232 R CA 0.485 56.605 56.100 0.033 0.000 1.071 232 R CB -0.042 30.241 30.300 -0.027 0.000 1.025 232 R HN 0.644 nan 8.270 nan 0.000 0.495 233 G N 0.152 108.980 108.800 0.046 0.000 2.141 233 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.242 233 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.242 233 G C -0.258 174.609 174.900 -0.055 0.000 0.982 233 G CA -0.415 44.676 45.100 -0.015 0.000 0.662 233 G HN 0.271 nan 8.290 nan 0.000 0.527 234 Y N 0.942 121.203 120.300 -0.064 0.000 2.336 234 Y HA 0.429 4.977 4.550 -0.003 0.000 0.331 234 Y C 1.326 177.182 175.900 -0.074 0.000 1.211 234 Y CA 0.243 58.300 58.100 -0.072 0.000 1.346 234 Y CB 0.684 39.088 38.460 -0.094 0.000 1.271 234 Y HN 0.234 nan 8.280 nan 0.000 0.538 235 Q N 3.196 123.036 119.800 0.067 0.000 2.349 235 Q HA 0.279 4.617 4.340 -0.003 0.000 0.254 235 Q C -1.356 174.642 176.000 -0.002 0.000 0.980 235 Q CA -0.702 55.109 55.803 0.014 0.000 0.924 235 Q CB 0.830 29.562 28.738 -0.009 0.000 1.209 235 Q HN 0.387 nan 8.270 nan 0.000 0.445 236 L N 3.502 124.702 121.223 -0.039 0.000 2.276 236 L HA 0.342 4.680 4.340 -0.003 0.000 0.286 236 L C -0.530 176.272 176.870 -0.112 0.000 1.061 236 L CA -0.136 54.636 54.840 -0.113 0.000 0.807 236 L CB 1.528 43.501 42.059 -0.144 0.000 1.177 236 L HN 0.343 nan 8.230 nan 0.000 0.429 237 V N 2.299 122.113 119.914 -0.166 0.000 2.680 237 V HA 0.527 4.646 4.120 -0.003 0.000 0.309 237 V C 0.253 176.200 176.094 -0.245 0.000 1.052 237 V CA -0.174 62.056 62.300 -0.117 0.000 0.908 237 V CB 2.052 33.859 31.823 -0.027 0.000 1.001 237 V HN 0.864 nan 8.190 nan 0.000 0.431 238 S N 0.535 116.183 115.700 -0.086 0.000 2.847 238 S HA 0.374 4.843 4.470 -0.003 0.000 0.254 238 S C -0.338 174.397 174.600 0.225 0.000 1.039 238 S CA -0.194 57.959 58.200 -0.078 0.000 1.113 238 S CB -0.033 63.117 63.200 -0.082 0.000 1.092 238 S HN 0.927 nan 8.310 nan 0.000 0.620 239 D N -0.845 119.768 120.400 0.354 0.000 2.639 239 D HA 0.688 5.326 4.640 -0.003 0.000 0.271 239 D C 0.872 177.271 176.300 0.166 0.000 1.254 239 D CA -0.387 53.776 54.000 0.272 0.000 0.810 239 D CB 0.738 41.606 40.800 0.113 0.000 1.351 239 D HN -0.032 nan 8.370 nan 0.000 0.427 240 A N 0.493 123.298 122.820 -0.025 0.000 1.908 240 A HA 0.089 4.407 4.320 -0.003 0.000 0.218 240 A C 2.209 179.779 177.584 -0.025 0.000 1.181 240 A CA 2.718 54.696 52.037 -0.098 0.000 0.627 240 A CB -1.433 17.493 19.000 -0.123 0.000 0.818 240 A HN 0.815 nan 8.150 nan 0.000 0.445 241 A N -0.254 122.566 122.820 -0.000 0.000 1.865 241 A HA -0.127 4.192 4.320 -0.003 0.000 0.217 241 A C 2.460 180.056 177.584 0.020 0.000 1.191 241 A CA 2.328 54.368 52.037 0.005 0.000 0.623 241 A CB -1.076 17.929 19.000 0.008 0.000 0.826 241 A HN 0.528 nan 8.150 nan 0.000 0.444 242 S N -0.349 115.377 115.700 0.044 0.000 2.370 242 S HA -0.167 4.301 4.470 -0.003 0.000 0.226 242 S C 1.847 176.484 174.600 0.061 0.000 1.033 242 S CA 1.465 59.695 58.200 0.049 0.000 1.011 242 S CB -0.530 62.707 63.200 0.062 0.000 0.852 242 S HN 0.463 nan 8.310 nan 0.000 0.457 243 L N 2.859 124.141 121.223 0.098 0.000 2.017 243 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 243 L C 1.678 178.563 176.870 0.025 0.000 1.073 243 L CA 1.723 56.619 54.840 0.094 0.000 0.745 243 L CB -0.880 41.234 42.059 0.092 0.000 0.894 243 L HN 0.140 nan 8.230 nan 0.000 0.432 244 N N -0.785 117.915 118.700 0.000 0.000 2.289 244 N HA -0.116 4.622 4.740 -0.003 0.000 0.184 244 N C 1.795 177.300 175.510 -0.008 0.000 1.016 244 N CA 1.347 54.389 53.050 -0.015 0.000 0.872 244 N CB -0.242 38.232 38.487 -0.022 0.000 0.973 244 N HN 0.370 nan 8.380 nan 0.000 0.433 245 S N 0.169 115.869 115.700 0.000 0.000 2.453 245 S HA 0.023 4.492 4.470 -0.003 0.000 0.231 245 S C 0.886 175.484 174.600 -0.004 0.000 1.005 245 S CA 0.015 58.214 58.200 -0.001 0.000 0.949 245 S CB 0.159 63.361 63.200 0.003 0.000 0.774 245 S HN 0.024 nan 8.310 nan 0.000 0.510 246 V N 3.576 123.489 119.914 -0.002 0.000 2.540 246 V HA 0.017 4.135 4.120 -0.003 0.000 0.297 246 V C 1.611 177.695 176.094 -0.017 0.000 1.024 246 V CA 0.788 63.083 62.300 -0.008 0.000 1.105 246 V CB 0.581 32.401 31.823 -0.005 0.000 0.938 246 V HN 0.574 nan 8.190 nan 0.000 0.482 247 T N 1.324 115.868 114.554 -0.017 0.000 3.039 247 T HA 0.168 4.516 4.350 -0.003 0.000 0.250 247 T C 0.362 175.047 174.700 -0.024 0.000 1.052 247 T CA 0.276 62.365 62.100 -0.019 0.000 1.125 247 T CB 0.147 69.007 68.868 -0.013 0.000 0.908 247 T HN 0.822 nan 8.240 nan 0.000 0.473 248 E N 0.185 120.369 120.200 -0.026 0.000 2.390 248 E HA 0.687 5.035 4.350 -0.003 0.000 0.277 248 E C -1.830 174.748 176.600 -0.038 0.000 0.939 248 E CA -1.659 54.722 56.400 -0.032 0.000 0.769 248 E CB 2.055 31.740 29.700 -0.025 0.000 1.251 248 E HN 0.216 nan 8.360 nan 0.000 0.450 249 A N 2.396 125.189 122.820 -0.045 0.000 2.429 249 A HA 0.684 5.003 4.320 -0.003 0.000 0.289 249 A C -1.366 176.187 177.584 -0.052 0.000 1.043 249 A CA -0.645 51.361 52.037 -0.052 0.000 0.722 249 A CB 0.829 19.797 19.000 -0.053 0.000 1.243 249 A HN 0.816 nan 8.150 nan 0.000 0.415 250 N N 0.743 119.407 118.700 -0.061 0.000 3.277 250 N HA 0.255 4.994 4.740 -0.003 0.000 0.278 250 N C 0.279 175.742 175.510 -0.079 0.000 1.544 250 N CA -0.696 52.322 53.050 -0.053 0.000 0.869 250 N CB 0.307 38.772 38.487 -0.036 0.000 1.584 250 N HN 0.157 nan 8.380 nan 0.000 0.564 251 Q N -0.419 119.345 119.800 -0.062 0.000 2.181 251 Q HA -0.113 4.225 4.340 -0.003 0.000 0.205 251 Q C 1.116 177.056 176.000 -0.101 0.000 0.980 251 Q CA 1.827 57.583 55.803 -0.079 0.000 0.862 251 Q CB -0.354 28.359 28.738 -0.042 0.000 0.905 251 Q HN 0.641 nan 8.270 nan 0.000 0.429 252 Q N 0.684 120.438 119.800 -0.076 0.000 2.123 252 Q HA -0.075 4.263 4.340 -0.003 0.000 0.199 252 Q C 0.255 176.196 176.000 -0.099 0.000 0.966 252 Q CA 1.195 56.956 55.803 -0.070 0.000 0.845 252 Q CB 0.191 28.904 28.738 -0.043 0.000 0.907 252 Q HN 0.325 nan 8.270 nan 0.000 0.439 253 K N -0.458 119.876 120.400 -0.110 0.000 2.895 253 K HA 0.363 4.681 4.320 -0.003 0.000 0.191 253 K C -2.884 173.626 176.600 -0.149 0.000 1.117 253 K CA -1.641 54.570 56.287 -0.126 0.000 0.988 253 K CB 1.465 33.921 32.500 -0.073 0.000 1.181 253 K HN -0.152 nan 8.250 nan 0.000 0.598 254 P HA -0.033 nan 4.420 nan 0.000 0.271 254 P C -0.606 176.632 177.300 -0.103 0.000 1.218 254 P CA -0.580 62.377 63.100 -0.238 0.000 0.780 254 P CB 0.880 32.280 31.700 -0.500 0.000 0.901 255 L N 4.136 125.349 121.223 -0.017 0.000 2.276 255 L HA 0.450 4.788 4.340 -0.003 0.000 0.286 255 L C -0.854 176.060 176.870 0.074 0.000 1.061 255 L CA -0.545 54.309 54.840 0.024 0.000 0.807 255 L CB 0.424 42.482 42.059 -0.001 0.000 1.177 255 L HN 0.195 nan 8.230 nan 0.000 0.429 256 L N 5.407 126.654 121.223 0.040 0.000 2.377 256 L HA 0.750 5.088 4.340 -0.003 0.000 0.270 256 L C -0.150 176.570 176.870 -0.250 0.000 0.991 256 L CA -0.041 54.754 54.840 -0.076 0.000 0.851 256 L CB 1.351 43.331 42.059 -0.131 0.000 1.218 256 L HN 0.686 nan 8.230 nan 0.000 0.420 257 G N 6.003 114.604 108.800 -0.332 0.000 2.377 257 G HA2 0.552 4.510 3.960 -0.003 0.000 0.316 257 G HA3 0.552 4.510 3.960 -0.003 0.000 0.316 257 G C -0.952 173.325 174.900 -1.038 0.000 1.115 257 G CA -0.404 44.239 45.100 -0.760 0.000 0.952 257 G HN 0.533 nan 8.290 nan 0.000 0.441 258 L N 3.189 123.833 121.223 -0.964 0.000 2.335 258 L HA 0.326 4.665 4.340 -0.003 0.000 0.268 258 L C 0.037 176.554 176.870 -0.587 0.000 1.037 258 L CA -0.705 53.742 54.840 -0.655 0.000 0.895 258 L CB 0.774 42.526 42.059 -0.512 0.000 1.266 258 L HN 0.508 nan 8.230 nan 0.000 0.439 259 F N 1.487 121.399 119.950 -0.063 0.000 2.797 259 F HA 0.448 4.974 4.527 -0.003 0.000 0.302 259 F C 1.151 176.936 175.800 -0.025 0.000 1.130 259 F CA -0.258 57.717 58.000 -0.042 0.000 1.387 259 F CB 0.101 39.079 39.000 -0.036 0.000 1.107 259 F HN 0.457 nan 8.300 nan 0.000 0.577 260 A N -0.710 122.159 122.820 0.082 0.000 2.599 260 A HA 0.390 4.709 4.320 -0.003 0.000 0.294 260 A C 0.072 177.679 177.584 0.040 0.000 1.055 260 A CA -0.697 51.380 52.037 0.067 0.000 0.683 260 A CB 0.377 19.428 19.000 0.085 0.000 1.278 260 A HN -0.068 nan 8.150 nan 0.000 0.412 261 D N 0.502 120.927 120.400 0.042 0.000 2.117 261 D HA 0.052 4.691 4.640 -0.003 0.000 0.197 261 D C 1.374 177.714 176.300 0.068 0.000 0.987 261 D CA 2.415 56.444 54.000 0.048 0.000 0.829 261 D CB 0.133 40.959 40.800 0.043 0.000 0.961 261 D HN 0.720 nan 8.370 nan 0.000 0.460 262 G N -0.194 108.646 108.800 0.067 0.000 3.414 262 G HA2 0.144 4.102 3.960 -0.003 0.000 0.189 262 G HA3 0.144 4.102 3.960 -0.003 0.000 0.189 262 G C -0.020 174.927 174.900 0.078 0.000 1.329 262 G CA -0.377 44.772 45.100 0.081 0.000 0.851 262 G HN -0.027 nan 8.290 nan 0.000 0.671 263 N N 0.889 119.633 118.700 0.074 0.000 2.518 263 N HA 0.254 4.992 4.740 -0.003 0.000 0.266 263 N C 0.263 175.809 175.510 0.061 0.000 1.196 263 N CA 0.106 53.197 53.050 0.068 0.000 0.947 263 N CB 0.904 39.430 38.487 0.065 0.000 1.098 263 N HN 0.276 nan 8.380 nan 0.000 0.450 264 M N 2.362 121.998 119.600 0.061 0.000 2.245 264 M HA 0.149 4.627 4.480 -0.003 0.000 0.330 264 M C -1.658 174.664 176.300 0.036 0.000 1.098 264 M CA -1.126 54.208 55.300 0.056 0.000 1.172 264 M CB 0.024 32.658 32.600 0.057 0.000 1.467 264 M HN 0.282 nan 8.290 nan 0.000 0.454 265 P HA 0.030 nan 4.420 nan 0.000 0.265 265 P C -0.725 176.584 177.300 0.015 0.000 1.187 265 P CA -0.115 63.000 63.100 0.026 0.000 0.766 265 P CB 0.285 32.000 31.700 0.026 0.000 0.820 266 V N 4.319 124.245 119.914 0.020 0.000 2.811 266 V HA 0.057 4.176 4.120 -0.003 0.000 0.302 266 V C 2.349 178.459 176.094 0.026 0.000 1.063 266 V CA 0.010 62.316 62.300 0.010 0.000 1.088 266 V CB 0.561 32.399 31.823 0.025 0.000 0.982 266 V HN 0.660 nan 8.190 nan 0.000 0.485 267 R N 2.229 122.719 120.500 -0.015 0.000 2.073 267 R HA -0.047 4.291 4.340 -0.003 0.000 0.229 267 R C -0.252 176.221 176.300 0.289 0.000 1.120 267 R CA 1.081 57.193 56.100 0.021 0.000 0.967 267 R CB 0.203 30.384 30.300 -0.199 0.000 0.862 267 R HN 0.616 nan 8.270 nan 0.000 0.436 268 W N 0.530 121.826 121.300 -0.006 0.000 2.761 268 W HA 0.472 5.130 4.660 -0.003 0.000 0.340 268 W C -0.752 175.758 176.519 -0.015 0.000 1.072 268 W CA -0.974 56.367 57.345 -0.006 0.000 1.215 268 W CB 0.793 30.244 29.460 -0.014 0.000 1.420 268 W HN -0.087 nan 8.180 nan 0.000 0.519 269 L N 1.992 123.329 121.223 0.190 0.000 2.330 269 L HA 1.017 5.355 4.340 -0.003 0.000 0.271 269 L C 0.596 177.501 176.870 0.058 0.000 1.013 269 L CA -0.773 54.124 54.840 0.094 0.000 0.816 269 L CB 1.819 43.912 42.059 0.057 0.000 1.287 269 L HN 0.536 nan 8.230 nan 0.000 0.435 270 G N 0.894 109.716 108.800 0.037 0.000 2.579 270 G HA2 0.486 4.444 3.960 -0.003 0.000 0.292 270 G HA3 0.486 4.444 3.960 -0.003 0.000 0.292 270 G C -3.167 171.740 174.900 0.011 0.000 1.484 270 G CA -0.606 44.505 45.100 0.017 0.000 0.813 270 G HN 0.302 nan 8.290 nan 0.000 0.515 271 P HA 0.248 nan 4.420 nan 0.000 0.272 271 P C -0.510 176.786 177.300 -0.006 0.000 1.240 271 P CA -0.297 62.805 63.100 0.004 0.000 0.791 271 P CB 1.275 32.981 31.700 0.011 0.000 0.978 272 K N 0.650 121.041 120.400 -0.016 0.000 2.237 272 K HA 0.416 4.735 4.320 -0.003 0.000 0.270 272 K C -0.019 176.563 176.600 -0.030 0.000 1.015 272 K CA -0.584 55.677 56.287 -0.044 0.000 0.949 272 K CB 0.446 32.919 32.500 -0.046 0.000 0.976 272 K HN 0.541 nan 8.250 nan 0.000 0.472 273 A N 2.522 125.304 122.820 -0.063 0.000 2.511 273 A HA 0.183 4.501 4.320 -0.003 0.000 0.242 273 A C 0.007 177.609 177.584 0.029 0.000 1.069 273 A CA 0.146 52.187 52.037 0.007 0.000 0.763 273 A CB -0.058 18.960 19.000 0.031 0.000 1.001 273 A HN 0.827 nan 8.150 nan 0.000 0.498 274 T N -0.436 114.160 114.554 0.070 0.000 2.930 274 T HA 0.492 4.841 4.350 -0.003 0.000 0.290 274 T C -0.424 174.359 174.700 0.137 0.000 1.052 274 T CA -0.570 61.587 62.100 0.095 0.000 1.017 274 T CB 0.803 69.720 68.868 0.082 0.000 1.137 274 T HN 0.625 nan 8.240 nan 0.000 0.511 275 Y N 2.311 122.628 120.300 0.028 0.000 2.729 275 Y HA 0.080 4.628 4.550 -0.003 0.000 0.331 275 Y C 1.295 177.240 175.900 0.076 0.000 1.208 275 Y CA 0.905 59.007 58.100 0.003 0.000 1.521 275 Y CB -0.941 37.466 38.460 -0.088 0.000 1.233 275 Y HN 1.031 nan 8.280 nan 0.000 0.539 276 H N 2.042 120.820 119.070 -0.486 0.000 2.899 276 H HA -0.215 4.339 4.556 -0.003 0.000 0.282 276 H C 1.485 176.735 175.328 -0.129 0.000 1.198 276 H CA -0.010 55.820 56.048 -0.363 0.000 1.140 276 H CB -1.082 28.426 29.762 -0.423 0.000 1.317 276 H HN 0.977 nan 8.280 nan 0.000 0.375 277 G N 1.151 109.983 108.800 0.053 0.000 2.432 277 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.219 277 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.219 277 G C 1.630 176.549 174.900 0.032 0.000 1.135 277 G CA 0.939 46.071 45.100 0.053 0.000 0.767 277 G HN 0.667 nan 8.290 nan 0.000 0.550 278 N N 0.688 119.397 118.700 0.016 0.000 2.396 278 N HA -0.043 4.696 4.740 -0.003 0.000 0.180 278 N C 1.738 177.235 175.510 -0.022 0.000 1.028 278 N CA 0.725 53.777 53.050 0.002 0.000 0.893 278 N CB -0.111 38.374 38.487 -0.003 0.000 0.967 278 N HN 0.270 nan 8.380 nan 0.000 0.440 279 I N 1.572 122.113 120.570 -0.047 0.000 2.512 279 I HA -0.035 4.133 4.170 -0.003 0.000 0.247 279 I C 1.239 177.341 176.117 -0.026 0.000 1.094 279 I CA 0.873 62.131 61.300 -0.070 0.000 1.427 279 I CB -0.822 37.078 38.000 -0.168 0.000 1.149 279 I HN -0.015 nan 8.210 nan 0.000 0.438 280 D N 1.051 121.453 120.400 0.004 0.000 2.289 280 D HA 0.023 4.662 4.640 -0.003 0.000 0.207 280 D C 0.720 177.036 176.300 0.027 0.000 0.966 280 D CA 0.733 54.750 54.000 0.027 0.000 0.868 280 D CB 0.620 41.456 40.800 0.061 0.000 0.943 280 D HN 0.324 nan 8.370 nan 0.000 0.514 281 K N 1.154 121.570 120.400 0.026 0.000 2.267 281 K HA 0.371 4.690 4.320 -0.003 0.000 0.246 281 K C -2.355 174.257 176.600 0.021 0.000 0.954 281 K CA -1.688 54.615 56.287 0.026 0.000 0.824 281 K CB 2.216 34.736 32.500 0.033 0.000 1.167 281 K HN -0.118 nan 8.250 nan 0.000 0.431 282 P HA 0.062 nan 4.420 nan 0.000 0.274 282 P C -0.957 176.357 177.300 0.024 0.000 1.260 282 P CA -0.433 62.677 63.100 0.018 0.000 0.793 282 P CB 0.494 32.203 31.700 0.015 0.000 1.048 283 A N 0.777 123.612 122.820 0.025 0.000 2.425 283 A HA 0.365 4.683 4.320 -0.003 0.000 0.249 283 A C 0.186 177.796 177.584 0.043 0.000 1.084 283 A CA -0.352 51.708 52.037 0.038 0.000 0.781 283 A CB -0.234 18.787 19.000 0.036 0.000 1.019 283 A HN 0.335 nan 8.150 nan 0.000 0.490 284 V N 1.889 121.839 119.914 0.060 0.000 2.617 284 V HA 0.533 4.652 4.120 -0.003 0.000 0.298 284 V C 0.444 176.595 176.094 0.096 0.000 1.048 284 V CA -0.266 62.070 62.300 0.059 0.000 0.964 284 V CB 1.791 33.642 31.823 0.048 0.000 1.004 284 V HN 0.920 nan 8.190 nan 0.000 0.466 285 T N 2.574 117.169 114.554 0.068 0.000 2.809 285 T HA 0.301 4.650 4.350 -0.003 0.000 0.284 285 T C -0.205 174.512 174.700 0.028 0.000 0.992 285 T CA -0.300 61.855 62.100 0.092 0.000 0.957 285 T CB 0.799 69.681 68.868 0.023 0.000 0.942 285 T HN 0.773 nan 8.240 nan 0.000 0.439 286 c N 2.651 121.264 118.600 0.022 0.000 2.679 286 c HA 0.561 5.130 4.570 -0.003 0.000 0.417 286 c C 1.324 175.270 174.090 -0.239 0.000 1.302 286 c CA -0.370 55.878 56.329 -0.135 0.000 1.973 286 c CB -0.089 42.258 42.510 -0.272 0.000 2.715 286 c HN 0.880 nan 8.230 nan 0.000 0.628 287 T N 2.464 116.903 114.554 -0.191 0.000 2.863 287 T HA 0.483 4.831 4.350 -0.003 0.000 0.285 287 T C -2.839 171.768 174.700 -0.156 0.000 1.009 287 T CA -1.426 60.564 62.100 -0.184 0.000 0.989 287 T CB 1.296 70.117 68.868 -0.080 0.000 1.004 287 T HN 0.397 nan 8.240 nan 0.000 0.455 288 P HA 0.134 nan 4.420 nan 0.000 0.265 288 P C -0.684 176.658 177.300 0.071 0.000 1.193 288 P CA -0.236 62.876 63.100 0.020 0.000 0.765 288 P CB 0.287 31.999 31.700 0.020 0.000 0.823 289 N N 5.121 123.906 118.700 0.141 0.000 2.431 289 N HA 0.031 4.769 4.740 -0.003 0.000 0.265 289 N C -1.304 174.246 175.510 0.066 0.000 1.184 289 N CA -1.937 51.170 53.050 0.095 0.000 0.943 289 N CB 0.135 38.684 38.487 0.104 0.000 1.080 289 N HN 0.252 nan 8.380 nan 0.000 0.477 290 P HA -0.107 nan 4.420 nan 0.000 0.221 290 P C 0.296 177.613 177.300 0.029 0.000 1.150 290 P CA 1.025 64.144 63.100 0.032 0.000 0.800 290 P CB 0.438 32.150 31.700 0.021 0.000 0.787 291 Q N 0.003 119.821 119.800 0.031 0.000 2.253 291 Q HA 0.061 4.400 4.340 -0.003 0.000 0.210 291 Q C 1.917 177.933 176.000 0.027 0.000 0.907 291 Q CA -0.084 55.735 55.803 0.026 0.000 0.948 291 Q CB -0.176 28.577 28.738 0.025 0.000 1.033 291 Q HN 0.327 nan 8.270 nan 0.000 0.471 292 R N -0.857 119.660 120.500 0.028 0.000 2.280 292 R HA 0.128 4.466 4.340 -0.003 0.000 0.195 292 R C -0.304 176.001 176.300 0.008 0.000 0.935 292 R CA -0.048 56.066 56.100 0.022 0.000 1.033 292 R CB 0.019 30.337 30.300 0.031 0.000 0.964 292 R HN 0.040 nan 8.270 nan 0.000 0.489 293 N N 1.667 120.372 118.700 0.008 0.000 4.054 293 N HA -0.191 4.547 4.740 -0.003 0.000 0.317 293 N C -0.671 174.831 175.510 -0.013 0.000 2.176 293 N CA 1.140 54.190 53.050 -0.000 0.000 3.071 293 N CB -0.155 38.333 38.487 0.002 0.000 0.268 293 N HN 0.407 nan 8.380 nan 0.000 0.822 294 D N 0.414 120.808 120.400 -0.009 0.000 2.350 294 D HA -0.034 4.604 4.640 -0.003 0.000 0.216 294 D C 1.596 177.878 176.300 -0.028 0.000 0.968 294 D CA 1.472 55.462 54.000 -0.017 0.000 0.894 294 D CB 0.209 41.004 40.800 -0.009 0.000 0.909 294 D HN 0.538 nan 8.370 nan 0.000 0.520 295 S N -1.124 114.563 115.700 -0.022 0.000 2.548 295 S HA 0.123 4.592 4.470 -0.003 0.000 0.215 295 S C 0.507 175.081 174.600 -0.043 0.000 0.976 295 S CA -0.509 57.678 58.200 -0.021 0.000 0.908 295 S CB 0.517 63.718 63.200 0.002 0.000 0.781 295 S HN -0.030 nan 8.310 nan 0.000 0.519 296 V N 5.199 125.076 119.914 -0.062 0.000 2.370 296 V HA 0.427 4.545 4.120 -0.003 0.000 0.279 296 V C -2.171 173.804 176.094 -0.198 0.000 1.029 296 V CA -2.177 60.057 62.300 -0.111 0.000 0.870 296 V CB 1.227 33.020 31.823 -0.050 0.000 0.984 296 V HN 0.282 nan 8.190 nan 0.000 0.451 297 P HA 0.161 nan 4.420 nan 0.000 0.272 297 P C -0.016 177.128 177.300 -0.260 0.000 1.223 297 P CA 0.045 62.932 63.100 -0.356 0.000 0.784 297 P CB 0.750 32.097 31.700 -0.588 0.000 0.923 298 T N -0.517 113.930 114.554 -0.178 0.000 2.847 298 T HA 0.144 4.493 4.350 -0.003 0.000 0.279 298 T C 1.274 175.893 174.700 -0.134 0.000 0.984 298 T CA -0.756 61.265 62.100 -0.131 0.000 0.988 298 T CB 0.402 69.212 68.868 -0.097 0.000 1.040 298 T HN 0.179 nan 8.240 nan 0.000 0.528 299 L N 1.281 122.439 121.223 -0.109 0.000 2.079 299 L HA 0.072 4.410 4.340 -0.003 0.000 0.210 299 L C 2.719 179.529 176.870 -0.099 0.000 1.081 299 L CA 2.330 57.111 54.840 -0.098 0.000 0.752 299 L CB -1.472 40.530 42.059 -0.094 0.000 0.896 299 L HN 0.935 nan 8.230 nan 0.000 0.433 300 A N -1.305 121.456 122.820 -0.098 0.000 1.933 300 A HA -0.240 4.079 4.320 -0.003 0.000 0.218 300 A C 2.175 179.706 177.584 -0.089 0.000 1.175 300 A CA 1.742 53.727 52.037 -0.087 0.000 0.628 300 A CB -0.477 18.478 19.000 -0.075 0.000 0.814 300 A HN 0.645 nan 8.150 nan 0.000 0.444 301 Q N -0.976 118.763 119.800 -0.101 0.000 2.079 301 Q HA -0.064 4.275 4.340 -0.003 0.000 0.200 301 Q C 2.220 178.149 176.000 -0.119 0.000 0.974 301 Q CA 1.536 57.274 55.803 -0.109 0.000 0.840 301 Q CB -0.269 28.392 28.738 -0.128 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.430 302 M N -0.033 119.487 119.600 -0.134 0.000 2.108 302 M HA -0.170 4.308 4.480 -0.003 0.000 0.261 302 M C 2.145 178.390 176.300 -0.092 0.000 1.066 302 M CA 1.418 56.654 55.300 -0.107 0.000 1.107 302 M CB -0.371 32.176 32.600 -0.088 0.000 1.356 302 M HN 0.217 nan 8.290 nan 0.000 0.406 303 T N -0.213 114.283 114.554 -0.096 0.000 2.708 303 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 303 T C 1.331 175.951 174.700 -0.133 0.000 1.037 303 T CA 1.821 63.858 62.100 -0.106 0.000 1.146 303 T CB -0.422 68.390 68.868 -0.093 0.000 0.865 303 T HN 0.365 nan 8.240 nan 0.000 0.435 304 D N 0.395 120.727 120.400 -0.113 0.000 2.117 304 D HA -0.088 4.550 4.640 -0.003 0.000 0.197 304 D C 2.184 178.401 176.300 -0.138 0.000 0.987 304 D CA 1.051 54.982 54.000 -0.115 0.000 0.829 304 D CB -0.065 40.688 40.800 -0.078 0.000 0.961 304 D HN 0.102 nan 8.370 nan 0.000 0.460 305 K N 0.344 120.673 120.400 -0.118 0.000 2.026 305 K HA 0.011 4.329 4.320 -0.003 0.000 0.208 305 K C 1.833 178.341 176.600 -0.154 0.000 1.048 305 K CA 1.490 57.710 56.287 -0.112 0.000 0.929 305 K CB -0.727 31.726 32.500 -0.079 0.000 0.713 305 K HN 0.092 nan 8.250 nan 0.000 0.439 306 A N 0.804 123.526 122.820 -0.163 0.000 1.883 306 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 306 A C 2.287 179.645 177.584 -0.376 0.000 1.186 306 A CA 1.955 53.863 52.037 -0.215 0.000 0.624 306 A CB -0.802 18.093 19.000 -0.177 0.000 0.822 306 A HN 0.367 nan 8.150 nan 0.000 0.444 307 I N -0.693 119.625 120.570 -0.421 0.000 2.286 307 I HA -0.269 3.899 4.170 -0.003 0.000 0.248 307 I C 2.599 178.381 176.117 -0.559 0.000 1.115 307 I CA 1.813 62.716 61.300 -0.661 0.000 1.392 307 I CB -0.361 37.267 38.000 -0.620 0.000 1.065 307 I HN 0.578 nan 8.210 nan 0.000 0.418 308 E N 1.463 121.466 120.200 -0.329 0.000 2.051 308 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 308 E C 2.369 178.854 176.600 -0.191 0.000 0.991 308 E CA 1.278 57.556 56.400 -0.204 0.000 0.799 308 E CB -0.004 29.620 29.700 -0.126 0.000 0.748 308 E HN 0.453 nan 8.360 nan 0.000 0.449 309 L N 0.287 121.389 121.223 -0.201 0.000 2.072 309 L HA -0.164 4.174 4.340 -0.003 0.000 0.205 309 L C 2.526 179.276 176.870 -0.201 0.000 1.079 309 L CA 0.336 55.081 54.840 -0.159 0.000 0.752 309 L CB -0.338 41.644 42.059 -0.128 0.000 0.906 309 L HN 0.223 nan 8.230 nan 0.000 0.436 310 L N 0.057 121.066 121.223 -0.357 0.000 2.201 310 L HA -0.137 4.201 4.340 -0.003 0.000 0.212 310 L C 2.782 179.456 176.870 -0.328 0.000 1.105 310 L CA 1.811 56.387 54.840 -0.441 0.000 0.775 310 L CB -1.110 40.408 42.059 -0.902 0.000 0.913 310 L HN 0.348 nan 8.230 nan 0.000 0.440 311 S N -1.744 113.763 115.700 -0.322 0.000 2.555 311 S HA -0.120 4.349 4.470 -0.003 0.000 0.230 311 S C 1.701 176.359 174.600 0.098 0.000 0.978 311 S CA 0.408 58.632 58.200 0.040 0.000 0.934 311 S CB -0.383 62.874 63.200 0.094 0.000 0.766 311 S HN 0.416 nan 8.310 nan 0.000 0.533 312 K N 1.486 121.898 120.400 0.020 0.000 2.486 312 K HA 0.113 4.432 4.320 -0.003 0.000 0.194 312 K C 0.479 177.111 176.600 0.055 0.000 1.033 312 K CA 0.110 56.418 56.287 0.035 0.000 1.004 312 K CB -0.123 32.378 32.500 0.003 0.000 0.798 312 K HN 0.293 nan 8.250 nan 0.000 0.495 313 N N 2.258 121.005 118.700 0.078 0.000 2.415 313 N HA -0.045 4.693 4.740 -0.003 0.000 0.246 313 N C 0.573 176.152 175.510 0.115 0.000 1.078 313 N CA 0.065 53.168 53.050 0.088 0.000 0.942 313 N CB 0.913 39.461 38.487 0.100 0.000 1.140 313 N HN 0.231 nan 8.380 nan 0.000 0.501 314 E N 3.104 123.355 120.200 0.084 0.000 2.267 314 E HA -0.182 4.167 4.350 -0.003 0.000 0.197 314 E C 0.639 177.284 176.600 0.075 0.000 0.998 314 E CA 0.828 57.275 56.400 0.079 0.000 0.830 314 E CB 0.120 29.853 29.700 0.055 0.000 0.751 314 E HN 0.380 nan 8.360 nan 0.000 0.491 315 K N 0.912 121.357 120.400 0.074 0.000 2.148 315 K HA 0.033 4.352 4.320 -0.003 0.000 0.204 315 K C 1.140 177.780 176.600 0.067 0.000 1.050 315 K CA 1.117 57.441 56.287 0.062 0.000 0.942 315 K CB 0.057 32.593 32.500 0.060 0.000 0.724 315 K HN 0.354 nan 8.250 nan 0.000 0.446 316 G N 0.455 109.320 108.800 0.108 0.000 2.343 316 G HA2 0.130 4.088 3.960 -0.003 0.000 0.465 316 G HA3 0.130 4.088 3.960 -0.003 0.000 0.465 316 G C -1.345 173.670 174.900 0.191 0.000 1.282 316 G CA -0.565 44.586 45.100 0.085 0.000 0.996 316 G HN 0.148 nan 8.290 nan 0.000 0.521 317 F N -2.114 117.889 119.950 0.088 0.000 2.686 317 F HA 0.872 5.397 4.527 -0.003 0.000 0.311 317 F C -1.488 174.387 175.800 0.124 0.000 1.128 317 F CA -2.182 55.872 58.000 0.090 0.000 0.946 317 F CB 1.612 40.635 39.000 0.039 0.000 1.336 317 F HN 0.915 nan 8.300 nan 0.000 0.457 318 F N 3.687 123.830 119.950 0.322 0.000 2.518 318 F HA 0.807 5.332 4.527 -0.003 0.000 0.323 318 F C -2.082 173.893 175.800 0.292 0.000 1.129 318 F CA -1.147 56.975 58.000 0.204 0.000 0.920 318 F CB 1.743 40.806 39.000 0.105 0.000 1.160 318 F HN 0.743 nan 8.300 nan 0.000 0.440 319 L N 6.042 126.966 121.223 -0.497 0.000 2.436 319 L HA 0.516 4.854 4.340 -0.003 0.000 0.268 319 L C -1.587 174.942 176.870 -0.569 0.000 0.974 319 L CA -0.233 54.420 54.840 -0.311 0.000 0.826 319 L CB 2.049 44.085 42.059 -0.038 0.000 1.291 319 L HN 0.748 nan 8.230 nan 0.000 0.406 320 Q N 3.701 123.331 119.800 -0.283 0.000 2.333 320 Q HA 0.742 5.080 4.340 -0.003 0.000 0.267 320 Q C -1.998 173.977 176.000 -0.042 0.000 1.012 320 Q CA -0.733 54.991 55.803 -0.132 0.000 0.824 320 Q CB 2.146 30.975 28.738 0.151 0.000 1.290 320 Q HN 0.635 nan 8.270 nan 0.000 0.449 321 V N 3.572 123.452 119.914 -0.057 0.000 2.604 321 V HA 0.460 4.578 4.120 -0.003 0.000 0.305 321 V C -0.765 175.310 176.094 -0.032 0.000 1.043 321 V CA -0.656 61.618 62.300 -0.043 0.000 0.888 321 V CB 1.802 33.582 31.823 -0.071 0.000 0.995 321 V HN 0.828 nan 8.190 nan 0.000 0.429 322 E N 2.720 122.914 120.200 -0.011 0.000 2.224 322 E HA 0.566 4.914 4.350 -0.003 0.000 0.265 322 E C -0.192 176.393 176.600 -0.026 0.000 0.878 322 E CA -0.649 55.746 56.400 -0.007 0.000 0.759 322 E CB 1.992 31.718 29.700 0.043 0.000 1.164 322 E HN 0.841 nan 8.360 nan 0.000 0.414 323 G N 3.023 111.792 108.800 -0.053 0.000 2.807 323 G HA2 0.394 4.353 3.960 -0.003 0.000 0.316 323 G HA3 0.394 4.353 3.960 -0.003 0.000 0.316 323 G C 0.596 175.472 174.900 -0.039 0.000 0.900 323 G CA 0.265 45.325 45.100 -0.066 0.000 1.499 323 G HN 0.561 nan 8.290 nan 0.000 0.484 324 A N 2.046 124.861 122.820 -0.009 0.000 1.897 324 A HA 0.029 4.347 4.320 -0.003 0.000 0.215 324 A C 2.430 180.034 177.584 0.033 0.000 1.181 324 A CA 1.658 53.709 52.037 0.024 0.000 0.620 324 A CB -0.182 18.845 19.000 0.045 0.000 0.821 324 A HN 0.495 nan 8.150 nan 0.000 0.443 325 S N 0.117 115.825 115.700 0.014 0.000 2.595 325 S HA 0.030 4.498 4.470 -0.003 0.000 0.235 325 S C 1.460 176.060 174.600 0.001 0.000 0.974 325 S CA 0.606 58.817 58.200 0.019 0.000 0.942 325 S CB -0.545 62.659 63.200 0.006 0.000 0.766 325 S HN 0.535 nan 8.310 nan 0.000 0.536 326 I N 1.601 122.159 120.570 -0.019 0.000 2.163 326 I HA -0.212 3.956 4.170 -0.003 0.000 0.240 326 I C 2.470 178.580 176.117 -0.012 0.000 1.081 326 I CA 1.643 62.920 61.300 -0.038 0.000 1.353 326 I CB -0.419 37.547 38.000 -0.057 0.000 1.054 326 I HN 0.278 nan 8.210 nan 0.000 0.407 327 D N 1.062 121.496 120.400 0.055 0.000 2.117 327 D HA -0.192 4.446 4.640 -0.003 0.000 0.197 327 D C 2.170 178.601 176.300 0.218 0.000 0.987 327 D CA 1.369 55.470 54.000 0.168 0.000 0.829 327 D CB 0.156 41.132 40.800 0.294 0.000 0.961 327 D HN 0.060 nan 8.370 nan 0.000 0.460 328 K N 0.010 120.542 120.400 0.220 0.000 2.009 328 K HA -0.149 4.170 4.320 -0.003 0.000 0.210 328 K C 2.226 178.908 176.600 0.137 0.000 1.049 328 K CA 1.040 57.464 56.287 0.229 0.000 0.929 328 K CB -0.489 32.092 32.500 0.134 0.000 0.714 328 K HN 0.346 nan 8.250 nan 0.000 0.440 329 Q N 0.968 120.795 119.800 0.045 0.000 2.167 329 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 329 Q C 1.844 177.807 176.000 -0.062 0.000 0.970 329 Q CA 1.050 56.849 55.803 -0.007 0.000 0.855 329 Q CB -0.337 28.392 28.738 -0.015 0.000 0.911 329 Q HN 0.347 nan 8.270 nan 0.000 0.438 330 D N -0.001 120.326 120.400 -0.122 0.000 2.117 330 D HA -0.170 4.468 4.640 -0.003 0.000 0.197 330 D C 1.730 177.878 176.300 -0.253 0.000 0.987 330 D CA 0.937 54.791 54.000 -0.242 0.000 0.829 330 D CB 0.142 40.523 40.800 -0.699 0.000 0.961 330 D HN 0.304 nan 8.370 nan 0.000 0.460 331 H N 0.017 119.014 119.070 -0.120 0.000 2.353 331 H HA -0.003 4.551 4.556 -0.003 0.000 0.300 331 H C 1.645 176.952 175.328 -0.036 0.000 1.090 331 H CA 1.358 57.438 56.048 0.053 0.000 1.327 331 H CB -0.161 29.682 29.762 0.136 0.000 1.383 331 H HN 0.147 nan 8.280 nan 0.000 0.508 332 A N 0.410 123.257 122.820 0.045 0.000 2.252 332 A HA 0.359 4.677 4.320 -0.003 0.000 0.207 332 A C 1.443 178.902 177.584 -0.208 0.000 1.194 332 A CA 0.759 52.768 52.037 -0.047 0.000 0.809 332 A CB -0.478 18.507 19.000 -0.024 0.000 0.814 332 A HN 0.435 nan 8.150 nan 0.000 0.482 333 A N 0.044 122.607 122.820 -0.429 0.000 2.640 333 A HA -0.190 4.128 4.320 -0.003 0.000 0.300 333 A C 0.226 177.402 177.584 -0.679 0.000 1.499 333 A CA 0.941 52.328 52.037 -1.082 0.000 0.759 333 A CB -2.235 16.290 19.000 -0.792 0.000 1.048 333 A HN 0.675 nan 8.150 nan 0.000 0.450 334 N N -0.370 118.104 118.700 -0.377 0.000 2.696 334 N HA 0.404 5.142 4.740 -0.003 0.000 0.246 334 N C -1.814 173.671 175.510 -0.042 0.000 1.057 334 N CA -1.787 51.170 53.050 -0.154 0.000 0.867 334 N CB 1.269 39.707 38.487 -0.081 0.000 1.141 334 N HN 0.054 nan 8.380 nan 0.000 0.517 335 P HA -0.112 nan 4.420 nan 0.000 0.215 335 P C 1.322 178.635 177.300 0.022 0.000 1.163 335 P CA 1.216 64.379 63.100 0.104 0.000 0.894 335 P CB 0.352 32.118 31.700 0.111 0.000 0.791 336 c N -1.153 117.450 118.600 0.005 0.000 2.413 336 c HA -0.076 4.492 4.570 -0.003 0.000 0.276 336 c C 2.941 177.105 174.090 0.123 0.000 1.248 336 c CA 1.599 57.958 56.329 0.049 0.000 1.742 336 c CB -2.053 40.488 42.510 0.052 0.000 2.017 336 c HN 0.338 nan 8.230 nan 0.000 0.481 337 G N -0.851 107.986 108.800 0.061 0.000 2.402 337 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.216 337 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.216 337 G C 1.552 176.436 174.900 -0.026 0.000 1.162 337 G CA 0.870 45.989 45.100 0.032 0.000 0.777 337 G HN 0.676 nan 8.290 nan 0.000 0.539 338 Q N -0.026 119.763 119.800 -0.019 0.000 2.020 338 Q HA -0.086 4.252 4.340 -0.003 0.000 0.202 338 Q C 2.548 178.504 176.000 -0.073 0.000 0.982 338 Q CA 1.380 57.162 55.803 -0.035 0.000 0.838 338 Q CB -0.250 28.494 28.738 0.010 0.000 0.899 338 Q HN 0.525 nan 8.270 nan 0.000 0.423 339 I N 0.478 121.014 120.570 -0.057 0.000 2.226 339 I HA -0.180 3.989 4.170 -0.003 0.000 0.245 339 I C 2.373 178.303 176.117 -0.312 0.000 1.100 339 I CA 1.077 62.328 61.300 -0.082 0.000 1.374 339 I CB -0.590 37.402 38.000 -0.013 0.000 1.057 339 I HN 0.400 nan 8.210 nan 0.000 0.413 340 G N 0.267 108.790 108.800 -0.461 0.000 2.432 340 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.219 340 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.219 340 G C 1.534 176.017 174.900 -0.695 0.000 1.135 340 G CA 0.469 44.886 45.100 -1.138 0.000 0.767 340 G HN 0.278 nan 8.290 nan 0.000 0.550 341 E N 0.451 120.428 120.200 -0.372 0.000 2.216 341 E HA -0.041 4.308 4.350 -0.003 0.000 0.192 341 E C 2.697 179.137 176.600 -0.266 0.000 0.988 341 E CA 0.931 57.173 56.400 -0.263 0.000 0.834 341 E CB -0.540 29.067 29.700 -0.155 0.000 0.772 341 E HN 0.329 nan 8.360 nan 0.000 0.479 342 T N 0.984 115.375 114.554 -0.271 0.000 2.821 342 T HA -0.060 4.288 4.350 -0.003 0.000 0.267 342 T C 2.133 176.592 174.700 -0.402 0.000 1.046 342 T CA 0.813 62.739 62.100 -0.290 0.000 1.139 342 T CB -0.110 68.630 68.868 -0.214 0.000 0.871 342 T HN -0.034 nan 8.240 nan 0.000 0.454 343 V N 1.677 121.362 119.914 -0.382 0.000 2.427 343 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 343 V C 2.364 178.275 176.094 -0.305 0.000 1.051 343 V CA 1.844 63.946 62.300 -0.330 0.000 1.048 343 V CB -0.554 31.052 31.823 -0.362 0.000 0.666 343 V HN 0.462 nan 8.190 nan 0.000 0.456 344 D N -0.276 119.929 120.400 -0.325 0.000 2.104 344 D HA -0.200 4.439 4.640 -0.003 0.000 0.194 344 D C 1.970 178.143 176.300 -0.211 0.000 0.994 344 D CA 1.317 55.173 54.000 -0.240 0.000 0.830 344 D CB -0.133 40.528 40.800 -0.232 0.000 0.959 344 D HN 0.266 nan 8.370 nan 0.000 0.452 345 L N 0.635 121.716 121.223 -0.238 0.000 2.042 345 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 345 L C 1.699 178.422 176.870 -0.246 0.000 1.076 345 L CA 2.007 56.714 54.840 -0.221 0.000 0.749 345 L CB -0.932 40.989 42.059 -0.231 0.000 0.893 345 L HN 0.074 nan 8.230 nan 0.000 0.432 346 D N -0.737 119.461 120.400 -0.337 0.000 2.133 346 D HA -0.247 4.391 4.640 -0.003 0.000 0.195 346 D C 1.976 178.158 176.300 -0.195 0.000 0.997 346 D CA 1.712 55.505 54.000 -0.345 0.000 0.840 346 D CB -0.005 40.494 40.800 -0.501 0.000 0.947 346 D HN 0.562 nan 8.370 nan 0.000 0.452 347 E N -0.208 119.900 120.200 -0.154 0.000 2.077 347 E HA -0.175 4.174 4.350 -0.003 0.000 0.193 347 E C 2.169 178.714 176.600 -0.092 0.000 0.989 347 E CA 0.974 57.316 56.400 -0.096 0.000 0.800 347 E CB -0.194 29.458 29.700 -0.080 0.000 0.746 347 E HN 0.396 nan 8.360 nan 0.000 0.452 348 A N 1.001 123.755 122.820 -0.111 0.000 1.898 348 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 348 A C 2.511 180.042 177.584 -0.089 0.000 1.181 348 A CA 1.091 53.070 52.037 -0.097 0.000 0.620 348 A CB -0.613 18.324 19.000 -0.105 0.000 0.819 348 A HN 0.115 nan 8.150 nan 0.000 0.442 349 V N 0.100 119.945 119.914 -0.114 0.000 2.407 349 V HA -0.333 3.786 4.120 -0.003 0.000 0.248 349 V C 2.596 178.643 176.094 -0.078 0.000 1.055 349 V CA 2.233 64.471 62.300 -0.103 0.000 1.049 349 V CB -0.995 30.743 31.823 -0.142 0.000 0.662 349 V HN 0.634 nan 8.190 nan 0.000 0.455 350 Q N -0.489 119.264 119.800 -0.078 0.000 2.084 350 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 350 Q C 2.525 178.510 176.000 -0.024 0.000 0.978 350 Q CA 1.548 57.319 55.803 -0.053 0.000 0.844 350 Q CB -0.212 28.501 28.738 -0.043 0.000 0.898 350 Q HN 0.416 nan 8.270 nan 0.000 0.426 351 R N 0.682 121.169 120.500 -0.022 0.000 2.083 351 R HA -0.149 4.190 4.340 -0.003 0.000 0.237 351 R C 2.101 178.429 176.300 0.048 0.000 1.137 351 R CA 1.685 57.786 56.100 0.002 0.000 0.951 351 R CB -0.811 29.474 30.300 -0.026 0.000 0.851 351 R HN 0.327 nan 8.270 nan 0.000 0.434 352 A N 0.011 122.850 122.820 0.032 0.000 1.877 352 A HA -0.140 4.179 4.320 -0.003 0.000 0.216 352 A C 1.954 179.620 177.584 0.137 0.000 1.186 352 A CA 1.246 53.340 52.037 0.095 0.000 0.620 352 A CB -0.617 18.409 19.000 0.043 0.000 0.822 352 A HN 0.217 nan 8.150 nan 0.000 0.443 353 L N 0.089 121.333 121.223 0.035 0.000 2.083 353 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 353 L C 2.355 179.210 176.870 -0.024 0.000 1.083 353 L CA 1.912 56.727 54.840 -0.041 0.000 0.752 353 L CB -0.938 41.036 42.059 -0.141 0.000 0.899 353 L HN 0.506 nan 8.230 nan 0.000 0.433 354 E N -1.518 118.697 120.200 0.024 0.000 2.031 354 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 354 E C 2.112 178.764 176.600 0.086 0.000 0.994 354 E CA 1.440 57.862 56.400 0.037 0.000 0.800 354 E CB -0.323 29.407 29.700 0.049 0.000 0.752 354 E HN 0.416 nan 8.360 nan 0.000 0.447 355 F N 1.584 121.549 119.950 0.024 0.000 2.126 355 F HA -0.218 4.307 4.527 -0.003 0.000 0.299 355 F C 2.138 177.984 175.800 0.078 0.000 1.096 355 F CA 1.590 59.622 58.000 0.054 0.000 1.255 355 F CB -0.309 38.735 39.000 0.074 0.000 0.997 355 F HN -0.057 nan 8.300 nan 0.000 0.479 356 A N 0.144 122.965 122.820 0.003 0.000 1.930 356 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 356 A C 2.293 179.897 177.584 0.034 0.000 1.175 356 A CA 1.685 53.709 52.037 -0.022 0.000 0.627 356 A CB -0.840 18.311 19.000 0.252 0.000 0.815 356 A HN 0.487 nan 8.150 nan 0.000 0.443 357 K N 0.505 120.944 120.400 0.065 0.000 2.097 357 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 357 K C 2.047 178.646 176.600 -0.002 0.000 1.049 357 K CA 1.898 58.233 56.287 0.080 0.000 0.933 357 K CB -0.144 32.340 32.500 -0.026 0.000 0.717 357 K HN 0.652 nan 8.250 nan 0.000 0.442 358 K N -0.515 119.835 120.400 -0.083 0.000 2.166 358 K HA -0.038 4.280 4.320 -0.003 0.000 0.201 358 K C 1.970 178.471 176.600 -0.165 0.000 1.052 358 K CA 0.741 56.968 56.287 -0.100 0.000 0.969 358 K CB -0.055 32.400 32.500 -0.076 0.000 0.761 358 K HN -0.033 nan 8.250 nan 0.000 0.459 359 E N 1.076 121.075 120.200 -0.335 0.000 2.106 359 E HA -0.140 4.209 4.350 -0.003 0.000 0.192 359 E C 1.328 177.805 176.600 -0.205 0.000 0.984 359 E CA 1.670 57.849 56.400 -0.368 0.000 0.806 359 E CB -0.164 29.069 29.700 -0.779 0.000 0.750 359 E HN 0.616 nan 8.360 nan 0.000 0.458 360 G N 0.730 109.431 108.800 -0.165 0.000 2.267 360 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.257 360 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.257 360 G C 0.662 175.488 174.900 -0.123 0.000 0.998 360 G CA 0.517 45.551 45.100 -0.111 0.000 0.620 360 G HN 0.359 nan 8.290 nan 0.000 0.529 361 N N 0.836 119.459 118.700 -0.129 0.000 2.433 361 N HA 0.199 4.937 4.740 -0.003 0.000 0.270 361 N C -0.599 174.845 175.510 -0.110 0.000 1.354 361 N CA 0.239 53.223 53.050 -0.109 0.000 0.889 361 N CB 1.183 39.622 38.487 -0.079 0.000 1.285 361 N HN 0.291 nan 8.380 nan 0.000 0.503 362 T N 1.431 115.915 114.554 -0.116 0.000 2.797 362 T HA 0.333 4.681 4.350 -0.003 0.000 0.279 362 T C -0.387 174.276 174.700 -0.061 0.000 0.991 362 T CA -0.440 61.614 62.100 -0.077 0.000 0.979 362 T CB 1.998 70.865 68.868 -0.002 0.000 0.943 362 T HN 0.012 nan 8.240 nan 0.000 0.444 363 L N 5.296 126.490 121.223 -0.049 0.000 2.264 363 L HA 0.634 4.973 4.340 -0.003 0.000 0.289 363 L C -0.913 175.962 176.870 0.008 0.000 1.044 363 L CA -0.339 54.482 54.840 -0.032 0.000 0.807 363 L CB 0.703 42.756 42.059 -0.010 0.000 1.192 363 L HN 0.416 nan 8.230 nan 0.000 0.425 364 V N 7.058 127.007 119.914 0.058 0.000 2.417 364 V HA 0.512 4.630 4.120 -0.003 0.000 0.291 364 V C 0.059 176.169 176.094 0.027 0.000 1.024 364 V CA -0.413 61.926 62.300 0.066 0.000 0.861 364 V CB 1.553 33.462 31.823 0.144 0.000 0.985 364 V HN 0.625 nan 8.190 nan 0.000 0.436 365 I N 4.908 125.459 120.570 -0.032 0.000 2.466 365 I HA 0.541 4.710 4.170 -0.003 0.000 0.289 365 I C -0.888 175.157 176.117 -0.120 0.000 1.026 365 I CA -0.812 60.444 61.300 -0.073 0.000 1.078 365 I CB 2.268 40.216 38.000 -0.087 0.000 1.249 365 I HN 0.255 nan 8.210 nan 0.000 0.429 366 V N 5.035 124.868 119.914 -0.135 0.000 2.444 366 V HA 0.682 4.800 4.120 -0.003 0.000 0.294 366 V C -0.124 175.841 176.094 -0.214 0.000 1.022 366 V CA -0.166 62.035 62.300 -0.166 0.000 0.850 366 V CB 1.856 33.594 31.823 -0.140 0.000 0.992 366 V HN 0.893 nan 8.190 nan 0.000 0.426 367 T N 3.027 117.430 114.554 -0.252 0.000 2.648 367 T HA 0.826 5.174 4.350 -0.003 0.000 0.304 367 T C -1.357 173.198 174.700 -0.241 0.000 1.312 367 T CA 0.374 62.301 62.100 -0.289 0.000 1.023 367 T CB 1.843 70.448 68.868 -0.439 0.000 1.612 367 T HN 1.034 nan 8.240 nan 0.000 0.487 368 A N 0.368 123.077 122.820 -0.186 0.000 2.435 368 A HA 0.701 5.019 4.320 -0.003 0.000 0.296 368 A C 0.420 177.964 177.584 -0.066 0.000 1.147 368 A CA 0.014 51.965 52.037 -0.143 0.000 0.775 368 A CB 1.226 20.155 19.000 -0.118 0.000 1.340 368 A HN 0.878 nan 8.150 nan 0.000 0.427 369 D N -0.444 119.895 120.400 -0.102 0.000 2.216 369 D HA 0.035 4.673 4.640 -0.003 0.000 0.208 369 D C 0.571 176.790 176.300 -0.135 0.000 0.960 369 D CA 1.748 55.793 54.000 0.076 0.000 0.861 369 D CB -0.235 40.669 40.800 0.173 0.000 0.985 369 D HN 0.771 nan 8.370 nan 0.000 0.493 370 H N -2.523 116.393 119.070 -0.257 0.000 3.003 370 H HA 0.657 5.211 4.556 -0.003 0.000 0.327 370 H C -1.376 173.765 175.328 -0.312 0.000 1.353 370 H CA -1.146 54.566 56.048 -0.560 0.000 1.142 370 H CB 0.930 30.430 29.762 -0.435 0.000 1.864 370 H HN 0.067 nan 8.280 nan 0.000 0.529 371 A N 1.549 124.382 122.820 0.021 0.000 2.322 371 A HA 0.319 4.637 4.320 -0.003 0.000 0.269 371 A C -0.344 177.361 177.584 0.202 0.000 1.094 371 A CA -0.202 51.924 52.037 0.148 0.000 0.807 371 A CB 0.452 19.571 19.000 0.199 0.000 1.047 371 A HN 0.753 nan 8.150 nan 0.000 0.487 372 H N -0.248 118.921 119.070 0.164 0.000 3.117 372 H HA 0.667 5.221 4.556 -0.003 0.000 0.288 372 H C 1.111 176.503 175.328 0.106 0.000 1.604 372 H CA 0.197 56.344 56.048 0.165 0.000 1.488 372 H CB 1.965 31.796 29.762 0.115 0.000 1.813 372 H HN 0.583 nan 8.280 nan 0.000 0.817 373 A N 0.085 123.185 122.820 0.468 0.000 1.997 373 A HA 0.041 4.359 4.320 -0.003 0.000 0.212 373 A C 0.742 178.351 177.584 0.042 0.000 1.178 373 A CA 0.654 52.829 52.037 0.230 0.000 0.698 373 A CB -0.614 18.550 19.000 0.274 0.000 0.842 373 A HN 0.591 nan 8.150 nan 0.000 0.458 374 S N 0.514 116.168 115.700 -0.077 0.000 2.593 374 S HA 0.212 4.680 4.470 -0.003 0.000 0.300 374 S C -0.256 174.215 174.600 -0.216 0.000 1.267 374 S CA 0.057 58.019 58.200 -0.397 0.000 1.065 374 S CB 0.184 63.127 63.200 -0.428 0.000 0.807 374 S HN 0.531 nan 8.310 nan 0.000 0.499 375 Q N 1.517 121.166 119.800 -0.253 0.000 2.423 375 Q HA 0.556 4.894 4.340 -0.003 0.000 0.278 375 Q C -0.940 174.990 176.000 -0.116 0.000 1.097 375 Q CA -0.719 55.011 55.803 -0.121 0.000 0.809 375 Q CB 2.225 30.922 28.738 -0.069 0.000 1.391 375 Q HN 0.758 nan 8.270 nan 0.000 0.428 376 I N 2.634 123.171 120.570 -0.055 0.000 2.304 376 I HA 0.307 4.475 4.170 -0.003 0.000 0.291 376 I C -0.081 176.026 176.117 -0.018 0.000 1.018 376 I CA -0.713 60.570 61.300 -0.029 0.000 1.260 376 I CB 0.812 38.810 38.000 -0.003 0.000 1.390 376 I HN 0.301 nan 8.210 nan 0.000 0.475 377 V N 3.089 122.994 119.914 -0.015 0.000 3.103 377 V HA 0.831 4.949 4.120 -0.003 0.000 0.318 377 V C 0.473 176.565 176.094 -0.002 0.000 1.114 377 V CA -1.113 61.183 62.300 -0.008 0.000 1.020 377 V CB 1.496 33.313 31.823 -0.009 0.000 1.085 377 V HN 0.737 nan 8.190 nan 0.000 0.446 378 A N 1.612 124.431 122.820 -0.003 0.000 2.555 378 A HA 0.407 4.725 4.320 -0.003 0.000 0.233 378 A C -1.258 176.322 177.584 -0.007 0.000 1.060 378 A CA -0.167 51.868 52.037 -0.004 0.000 0.759 378 A CB -0.625 18.371 19.000 -0.006 0.000 0.995 378 A HN 0.858 nan 8.150 nan 0.000 0.506 379 P HA -0.147 nan 4.420 nan 0.000 0.218 379 P C 0.433 177.720 177.300 -0.021 0.000 1.148 379 P CA 1.825 64.921 63.100 -0.008 0.000 0.822 379 P CB -0.071 31.626 31.700 -0.004 0.000 0.784 380 D N -3.014 117.371 120.400 -0.026 0.000 2.328 380 D HA -0.019 4.619 4.640 -0.003 0.000 0.226 380 D C -0.036 176.232 176.300 -0.054 0.000 1.066 380 D CA -0.005 53.969 54.000 -0.042 0.000 0.861 380 D CB -1.031 39.749 40.800 -0.034 0.000 0.912 380 D HN -0.071 nan 8.370 nan 0.000 0.521 381 T N 0.736 115.265 114.554 -0.042 0.000 2.933 381 T HA 0.003 4.351 4.350 -0.003 0.000 0.306 381 T C 0.175 174.830 174.700 -0.075 0.000 1.045 381 T CA 0.130 62.206 62.100 -0.040 0.000 1.143 381 T CB 0.690 69.547 68.868 -0.019 0.000 1.003 381 T HN -0.001 nan 8.240 nan 0.000 0.540 382 K N 2.299 122.658 120.400 -0.068 0.000 2.484 382 K HA 0.573 4.891 4.320 -0.003 0.000 0.226 382 K C -0.405 176.206 176.600 0.020 0.000 1.031 382 K CA -0.221 56.005 56.287 -0.103 0.000 1.026 382 K CB 0.598 33.037 32.500 -0.103 0.000 1.412 382 K HN 0.699 nan 8.250 nan 0.000 0.492 383 A N 2.974 125.822 122.820 0.047 0.000 2.282 383 A HA 0.545 4.863 4.320 -0.003 0.000 0.319 383 A C -1.664 176.008 177.584 0.147 0.000 1.121 383 A CA -1.264 50.826 52.037 0.087 0.000 0.836 383 A CB 0.407 19.448 19.000 0.069 0.000 1.146 383 A HN 0.570 nan 8.150 nan 0.000 0.494 384 P HA 0.047 nan 4.420 nan 0.000 0.236 384 P C 0.847 178.317 177.300 0.283 0.000 1.177 384 P CA 1.252 64.502 63.100 0.251 0.000 0.773 384 P CB 0.316 32.111 31.700 0.157 0.000 0.878 385 G N 0.229 109.160 108.800 0.218 0.000 2.849 385 G HA2 0.540 4.498 3.960 -0.003 0.000 0.174 385 G HA3 0.540 4.498 3.960 -0.003 0.000 0.174 385 G C -0.707 174.339 174.900 0.243 0.000 1.370 385 G CA -0.649 44.583 45.100 0.219 0.000 1.040 385 G HN 0.035 nan 8.290 nan 0.000 0.582 386 L N 1.083 122.439 121.223 0.222 0.000 2.307 386 L HA 0.558 4.897 4.340 -0.003 0.000 0.282 386 L C 0.327 177.341 176.870 0.240 0.000 1.051 386 L CA -0.570 54.395 54.840 0.209 0.000 0.804 386 L CB 1.690 43.846 42.059 0.162 0.000 1.197 386 L HN 0.702 nan 8.230 nan 0.000 0.431 387 T N 0.078 114.735 114.554 0.173 0.000 2.865 387 T HA 0.643 4.991 4.350 -0.003 0.000 0.294 387 T C -0.952 173.826 174.700 0.130 0.000 1.119 387 T CA -0.876 61.317 62.100 0.155 0.000 1.007 387 T CB 2.573 71.490 68.868 0.081 0.000 1.225 387 T HN 0.623 nan 8.240 nan 0.000 0.515 388 Q N -0.263 119.609 119.800 0.119 0.000 2.438 388 Q HA 0.595 4.933 4.340 -0.003 0.000 0.272 388 Q C -2.056 173.991 176.000 0.078 0.000 0.994 388 Q CA -0.941 54.919 55.803 0.094 0.000 0.887 388 Q CB 2.074 30.878 28.738 0.109 0.000 1.432 388 Q HN 1.194 nan 8.270 nan 0.000 0.392 389 A N 3.772 126.630 122.820 0.062 0.000 2.305 389 A HA 0.747 5.065 4.320 -0.003 0.000 0.322 389 A C -1.247 176.385 177.584 0.080 0.000 1.187 389 A CA -0.435 51.638 52.037 0.060 0.000 0.825 389 A CB 0.689 19.713 19.000 0.041 0.000 1.164 389 A HN 0.529 nan 8.150 nan 0.000 0.498 390 L N 1.936 123.224 121.223 0.109 0.000 2.354 390 L HA 0.441 4.779 4.340 -0.003 0.000 0.269 390 L C -0.526 176.447 176.870 0.171 0.000 1.005 390 L CA -0.650 54.295 54.840 0.175 0.000 0.819 390 L CB 1.854 44.071 42.059 0.262 0.000 1.311 390 L HN 0.666 nan 8.230 nan 0.000 0.423 391 N N 1.403 120.211 118.700 0.181 0.000 2.462 391 N HA 0.227 4.965 4.740 -0.003 0.000 0.242 391 N C 0.204 175.682 175.510 -0.054 0.000 1.010 391 N CA -0.078 53.008 53.050 0.060 0.000 0.939 391 N CB 1.565 40.067 38.487 0.024 0.000 1.127 391 N HN 0.682 nan 8.380 nan 0.000 0.509 392 T N -1.301 113.199 114.554 -0.091 0.000 2.770 392 T HA 0.154 4.503 4.350 -0.003 0.000 0.281 392 T C 1.276 175.800 174.700 -0.293 0.000 0.981 392 T CA -0.450 61.491 62.100 -0.264 0.000 0.955 392 T CB 1.446 70.258 68.868 -0.093 0.000 1.060 392 T HN 0.365 nan 8.240 nan 0.000 0.531 393 K N -0.357 119.858 120.400 -0.308 0.000 2.365 393 K HA -0.087 4.231 4.320 -0.003 0.000 0.199 393 K C 0.999 177.524 176.600 -0.125 0.000 1.045 393 K CA 0.930 57.091 56.287 -0.210 0.000 0.962 393 K CB -0.167 32.231 32.500 -0.169 0.000 0.759 393 K HN 0.508 nan 8.250 nan 0.000 0.469 394 D N -0.118 120.220 120.400 -0.103 0.000 2.347 394 D HA -0.001 4.637 4.640 -0.003 0.000 0.215 394 D C 0.870 177.135 176.300 -0.058 0.000 0.976 394 D CA 1.106 55.066 54.000 -0.066 0.000 0.884 394 D CB 0.426 41.198 40.800 -0.047 0.000 0.915 394 D HN 0.471 nan 8.370 nan 0.000 0.526 395 G N 0.385 109.143 108.800 -0.070 0.000 2.149 395 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.235 395 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.235 395 G C 0.289 175.167 174.900 -0.036 0.000 1.018 395 G CA 0.322 45.389 45.100 -0.053 0.000 0.728 395 G HN 0.631 nan 8.290 nan 0.000 0.508 396 A N -1.312 121.488 122.820 -0.033 0.000 2.387 396 A HA 0.935 5.254 4.320 -0.003 0.000 0.303 396 A C -0.096 177.488 177.584 0.001 0.000 1.145 396 A CA -0.299 51.729 52.037 -0.014 0.000 0.801 396 A CB 1.935 20.927 19.000 -0.012 0.000 1.342 396 A HN 1.161 nan 8.150 nan 0.000 0.440 397 V N 1.315 121.236 119.914 0.011 0.000 2.481 397 V HA 0.546 4.664 4.120 -0.003 0.000 0.286 397 V C 0.053 176.170 176.094 0.037 0.000 1.042 397 V CA -0.137 62.180 62.300 0.028 0.000 0.928 397 V CB 1.253 33.089 31.823 0.021 0.000 0.986 397 V HN 0.897 nan 8.190 nan 0.000 0.462 398 M N 5.198 124.836 119.600 0.063 0.000 2.395 398 M HA 0.697 5.175 4.480 -0.003 0.000 0.307 398 M C -1.860 174.478 176.300 0.062 0.000 1.091 398 M CA -0.486 54.852 55.300 0.063 0.000 0.919 398 M CB 2.067 34.722 32.600 0.091 0.000 1.662 398 M HN 0.414 nan 8.290 nan 0.000 0.440 399 V N 5.647 125.585 119.914 0.041 0.000 2.495 399 V HA 0.515 4.633 4.120 -0.003 0.000 0.298 399 V C -0.412 175.695 176.094 0.022 0.000 1.031 399 V CA -0.519 61.803 62.300 0.036 0.000 0.871 399 V CB 1.899 33.734 31.823 0.020 0.000 0.988 399 V HN 0.941 nan 8.190 nan 0.000 0.432 400 M N 3.425 123.045 119.600 0.033 0.000 2.364 400 M HA 0.501 4.979 4.480 -0.003 0.000 0.334 400 M C -0.259 176.019 176.300 -0.036 0.000 1.107 400 M CA -0.122 55.159 55.300 -0.032 0.000 0.988 400 M CB 2.045 34.637 32.600 -0.014 0.000 1.673 400 M HN 0.633 nan 8.290 nan 0.000 0.441 401 S N 2.358 117.954 115.700 -0.173 0.000 2.502 401 S HA 0.643 5.111 4.470 -0.003 0.000 0.304 401 S C -1.755 172.669 174.600 -0.294 0.000 1.097 401 S CA -0.505 57.637 58.200 -0.097 0.000 1.045 401 S CB 0.681 63.861 63.200 -0.032 0.000 1.019 401 S HN 0.522 nan 8.310 nan 0.000 0.481 402 Y N 2.420 122.751 120.300 0.052 0.000 2.686 402 Y HA 0.529 5.077 4.550 -0.003 0.000 0.331 402 Y C 0.891 176.834 175.900 0.071 0.000 0.996 402 Y CA -0.833 57.302 58.100 0.058 0.000 1.293 402 Y CB 1.604 40.094 38.460 0.049 0.000 1.092 402 Y HN 0.813 nan 8.280 nan 0.000 0.524 403 G N 1.841 110.734 108.800 0.154 0.000 4.885 403 G HA2 0.035 3.993 3.960 -0.003 0.000 0.263 403 G HA3 0.035 3.993 3.960 -0.003 0.000 0.263 403 G C 0.135 175.099 174.900 0.107 0.000 1.168 403 G CA -0.506 44.674 45.100 0.133 0.000 0.906 403 G HN 0.537 nan 8.290 nan 0.000 0.575 404 N N -1.029 117.741 118.700 0.116 0.000 2.171 404 N HA 0.174 4.912 4.740 -0.003 0.000 0.212 404 N C -0.053 175.509 175.510 0.086 0.000 1.184 404 N CA -0.197 52.909 53.050 0.094 0.000 0.888 404 N CB 1.111 39.656 38.487 0.097 0.000 1.038 404 N HN 0.094 nan 8.380 nan 0.000 0.517 405 S N -0.762 114.994 115.700 0.093 0.000 2.537 405 S HA 0.363 4.831 4.470 -0.003 0.000 0.270 405 S C -0.350 174.290 174.600 0.065 0.000 1.142 405 S CA -0.520 57.724 58.200 0.073 0.000 0.870 405 S CB 1.488 64.734 63.200 0.078 0.000 1.112 405 S HN 0.150 nan 8.310 nan 0.000 0.466 406 E N 1.633 121.859 120.200 0.043 0.000 2.251 406 E HA 0.116 4.464 4.350 -0.003 0.000 0.194 406 E C 0.489 177.101 176.600 0.019 0.000 0.964 406 E CA 0.107 56.524 56.400 0.028 0.000 0.868 406 E CB 0.224 29.932 29.700 0.014 0.000 0.828 406 E HN 0.658 nan 8.360 nan 0.000 0.481 407 E N 1.364 121.575 120.200 0.018 0.000 4.318 407 E HA -0.137 4.212 4.350 -0.003 0.000 0.486 407 E C 1.157 177.764 176.600 0.010 0.000 1.535 407 E CA 0.809 57.214 56.400 0.008 0.000 3.006 407 E CB 0.271 29.973 29.700 0.003 0.000 1.318 407 E HN 0.130 nan 8.360 nan 0.000 0.636 408 D N -0.507 119.893 120.400 0.001 0.000 2.078 408 D HA -0.092 4.546 4.640 -0.003 0.000 0.193 408 D C 0.028 176.335 176.300 0.011 0.000 0.990 408 D CA 1.150 55.148 54.000 -0.003 0.000 0.827 408 D CB -0.252 40.536 40.800 -0.019 0.000 0.975 408 D HN 0.042 nan 8.370 nan 0.000 0.451 409 S N 0.594 116.306 115.700 0.020 0.000 2.473 409 S HA 0.256 4.724 4.470 -0.003 0.000 0.307 409 S C -0.514 174.191 174.600 0.174 0.000 1.094 409 S CA -0.900 57.345 58.200 0.075 0.000 1.070 409 S CB 1.751 64.930 63.200 -0.035 0.000 1.019 409 S HN 0.127 nan 8.310 nan 0.000 0.480 410 Q N 2.444 122.390 119.800 0.243 0.000 2.315 410 Q HA 0.096 4.434 4.340 -0.003 0.000 0.289 410 Q C 0.393 176.573 176.000 0.300 0.000 1.044 410 Q CA 0.690 56.645 55.803 0.253 0.000 0.920 410 Q CB 0.359 29.273 28.738 0.293 0.000 1.214 410 Q HN 0.643 nan 8.270 nan 0.000 0.392 411 E N 1.098 121.393 120.200 0.158 0.000 2.322 411 E HA 0.206 4.554 4.350 -0.003 0.000 0.257 411 E C -0.428 176.130 176.600 -0.070 0.000 1.155 411 E CA -0.530 55.875 56.400 0.008 0.000 0.936 411 E CB 0.613 30.310 29.700 -0.005 0.000 1.130 411 E HN 0.503 nan 8.360 nan 0.000 0.465 412 H N -0.700 118.283 119.070 -0.146 0.000 2.544 412 H HA 0.288 4.843 4.556 -0.003 0.000 0.365 412 H C -0.026 175.251 175.328 -0.085 0.000 1.268 412 H CA -0.502 55.367 56.048 -0.297 0.000 1.400 412 H CB 1.108 30.602 29.762 -0.446 0.000 1.538 412 H HN 0.437 nan 8.280 nan 0.000 0.597 413 T N -2.342 112.286 114.554 0.123 0.000 2.883 413 T HA 0.390 4.739 4.350 -0.003 0.000 0.296 413 T C 0.879 175.704 174.700 0.208 0.000 1.117 413 T CA -0.656 61.530 62.100 0.143 0.000 1.006 413 T CB 1.571 70.519 68.868 0.133 0.000 1.191 413 T HN 0.655 nan 8.240 nan 0.000 0.508 414 G N 0.101 109.015 108.800 0.190 0.000 3.284 414 G HA2 0.286 4.244 3.960 -0.003 0.000 0.236 414 G HA3 0.286 4.244 3.960 -0.003 0.000 0.236 414 G C 0.487 175.480 174.900 0.154 0.000 1.158 414 G CA -0.184 45.041 45.100 0.208 0.000 0.774 414 G HN 0.841 nan 8.290 nan 0.000 0.545 415 S N 0.788 116.607 115.700 0.198 0.000 2.549 415 S HA 0.178 4.646 4.470 -0.003 0.000 0.286 415 S C 0.973 175.739 174.600 0.276 0.000 1.314 415 S CA -0.531 57.774 58.200 0.175 0.000 1.062 415 S CB 0.360 63.655 63.200 0.158 0.000 0.865 415 S HN 0.626 nan 8.310 nan 0.000 0.498 416 Q N 2.991 122.898 119.800 0.179 0.000 2.474 416 Q HA 0.388 4.726 4.340 -0.003 0.000 0.256 416 Q C -0.490 175.687 176.000 0.296 0.000 1.048 416 Q CA -0.313 55.634 55.803 0.240 0.000 0.922 416 Q CB 0.152 28.989 28.738 0.166 0.000 1.288 416 Q HN 0.542 nan 8.270 nan 0.000 0.484 417 L N -2.129 119.313 121.223 0.365 0.000 2.409 417 L HA 0.599 4.937 4.340 -0.003 0.000 0.255 417 L C -0.395 176.539 176.870 0.107 0.000 1.027 417 L CA -1.415 53.560 54.840 0.225 0.000 0.834 417 L CB 1.511 43.688 42.059 0.198 0.000 1.426 417 L HN 0.741 nan 8.230 nan 0.000 0.411 418 R N 1.013 121.522 120.500 0.015 0.000 2.585 418 R HA 0.493 4.831 4.340 -0.003 0.000 0.275 418 R C -1.033 175.135 176.300 -0.221 0.000 1.018 418 R CA 0.185 56.244 56.100 -0.068 0.000 1.072 418 R CB 0.274 30.547 30.300 -0.044 0.000 0.953 418 R HN 0.870 nan 8.270 nan 0.000 0.419 419 I N 3.076 123.492 120.570 -0.255 0.000 2.571 419 I HA 0.533 4.701 4.170 -0.003 0.000 0.289 419 I C -1.551 174.458 176.117 -0.181 0.000 1.115 419 I CA -0.412 60.673 61.300 -0.358 0.000 1.045 419 I CB 1.906 39.533 38.000 -0.621 0.000 1.238 419 I HN 0.817 nan 8.210 nan 0.000 0.424 420 A N 5.593 128.327 122.820 -0.144 0.000 2.413 420 A HA 1.021 5.339 4.320 -0.003 0.000 0.307 420 A C -1.241 176.313 177.584 -0.050 0.000 1.087 420 A CA -0.200 51.796 52.037 -0.069 0.000 0.750 420 A CB 1.835 20.806 19.000 -0.048 0.000 1.296 420 A HN 1.107 nan 8.150 nan 0.000 0.423 421 A N -0.040 122.781 122.820 0.001 0.000 2.594 421 A HA 0.802 5.120 4.320 -0.003 0.000 0.291 421 A C -1.724 175.927 177.584 0.111 0.000 1.105 421 A CA -0.410 51.646 52.037 0.031 0.000 0.694 421 A CB 1.263 20.266 19.000 0.005 0.000 1.291 421 A HN 1.986 nan 8.150 nan 0.000 0.410 422 Y N 0.047 120.332 120.300 -0.025 0.000 2.513 422 Y HA 0.601 5.149 4.550 -0.003 0.000 0.340 422 Y C 0.150 176.036 175.900 -0.022 0.000 1.055 422 Y CA 0.451 58.539 58.100 -0.020 0.000 1.020 422 Y CB 1.633 40.082 38.460 -0.018 0.000 1.301 422 Y HN 2.410 nan 8.280 nan 0.000 0.453 423 G N 4.451 112.710 108.800 -0.902 0.000 2.483 423 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.521 423 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.521 423 G C -3.198 171.497 174.900 -0.343 0.000 1.278 423 G CA -0.800 43.896 45.100 -0.674 0.000 0.965 423 G HN 0.576 nan 8.290 nan 0.000 0.504 424 P HA 0.207 nan 4.420 nan 0.000 0.267 424 P C 0.207 177.431 177.300 -0.126 0.000 1.205 424 P CA 1.016 63.977 63.100 -0.231 0.000 0.765 424 P CB 0.190 31.785 31.700 -0.175 0.000 0.828 425 H N 0.890 119.914 119.070 -0.078 0.000 3.257 425 H HA -0.172 4.382 4.556 -0.003 0.000 0.222 425 H C 1.339 176.643 175.328 -0.039 0.000 1.143 425 H CA 0.974 56.994 56.048 -0.047 0.000 1.152 425 H CB -2.005 27.736 29.762 -0.035 0.000 1.188 425 H HN 0.596 nan 8.280 nan 0.000 0.315 426 A N 0.802 123.621 122.820 -0.002 0.000 2.070 426 A HA 0.159 4.478 4.320 -0.003 0.000 0.220 426 A C 2.531 180.123 177.584 0.014 0.000 1.159 426 A CA 1.729 53.765 52.037 -0.001 0.000 0.656 426 A CB -0.497 18.479 19.000 -0.040 0.000 0.800 426 A HN 0.566 nan 8.150 nan 0.000 0.453 427 A N 0.476 123.301 122.820 0.008 0.000 2.131 427 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 427 A C 1.595 179.204 177.584 0.041 0.000 1.158 427 A CA 1.496 53.544 52.037 0.018 0.000 0.665 427 A CB -0.571 18.434 19.000 0.008 0.000 0.795 427 A HN 0.560 nan 8.150 nan 0.000 0.460 428 N N -0.054 118.683 118.700 0.062 0.000 2.521 428 N HA -0.051 4.687 4.740 -0.003 0.000 0.188 428 N C 1.280 176.832 175.510 0.070 0.000 1.146 428 N CA 1.338 54.432 53.050 0.074 0.000 0.893 428 N CB 0.311 38.853 38.487 0.093 0.000 0.975 428 N HN 0.601 nan 8.380 nan 0.000 0.451 429 V N -3.110 116.832 119.914 0.048 0.000 3.578 429 V HA 0.261 4.379 4.120 -0.003 0.000 0.290 429 V C 0.677 176.788 176.094 0.028 0.000 1.376 429 V CA -0.197 62.123 62.300 0.033 0.000 1.083 429 V CB -0.104 31.712 31.823 -0.011 0.000 0.911 429 V HN -0.246 nan 8.190 nan 0.000 0.433 430 V N 2.404 122.339 119.914 0.035 0.000 2.732 430 V HA 0.779 4.898 4.120 -0.003 0.000 0.297 430 V C 1.328 177.449 176.094 0.046 0.000 1.060 430 V CA 0.747 63.067 62.300 0.033 0.000 1.038 430 V CB 0.077 31.917 31.823 0.029 0.000 1.003 430 V HN 1.036 nan 8.190 nan 0.000 0.481 431 G N 2.827 111.654 108.800 0.044 0.000 2.645 431 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.239 431 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.239 431 G C -0.792 174.151 174.900 0.071 0.000 1.331 431 G CA 0.029 45.161 45.100 0.052 0.000 0.890 431 G HN 1.155 nan 8.290 nan 0.000 0.572 432 L N 1.593 122.863 121.223 0.077 0.000 2.290 432 L HA 0.737 5.075 4.340 -0.003 0.000 0.284 432 L C 1.084 178.024 176.870 0.117 0.000 1.078 432 L CA 1.103 56.004 54.840 0.102 0.000 0.815 432 L CB 1.018 43.130 42.059 0.088 0.000 1.162 432 L HN 1.560 nan 8.230 nan 0.000 0.435 433 T N 0.587 115.238 114.554 0.163 0.000 2.778 433 T HA 0.476 4.824 4.350 -0.003 0.000 0.293 433 T C -0.996 173.815 174.700 0.185 0.000 1.144 433 T CA -0.921 61.281 62.100 0.171 0.000 1.010 433 T CB 1.529 70.513 68.868 0.193 0.000 1.325 433 T HN 0.622 nan 8.240 nan 0.000 0.515 434 D N -0.626 119.853 120.400 0.133 0.000 2.299 434 D HA 0.239 4.877 4.640 -0.003 0.000 0.243 434 D C 0.798 177.081 176.300 -0.028 0.000 0.982 434 D CA -0.513 53.497 54.000 0.016 0.000 0.924 434 D CB 2.628 43.426 40.800 -0.003 0.000 1.238 434 D HN 0.723 nan 8.370 nan 0.000 0.484 435 Q N 0.274 119.885 119.800 -0.314 0.000 2.152 435 Q HA -0.183 4.155 4.340 -0.003 0.000 0.206 435 Q C 1.777 177.818 176.000 0.068 0.000 0.985 435 Q CA 2.406 58.025 55.803 -0.307 0.000 0.863 435 Q CB 0.028 28.551 28.738 -0.358 0.000 0.904 435 Q HN 0.676 nan 8.270 nan 0.000 0.422 436 T N -2.138 112.443 114.554 0.044 0.000 2.962 436 T HA -0.113 4.235 4.350 -0.003 0.000 0.270 436 T C 1.203 176.109 174.700 0.343 0.000 1.088 436 T CA 1.145 63.341 62.100 0.161 0.000 1.127 436 T CB -0.175 68.750 68.868 0.096 0.000 0.883 436 T HN 0.235 nan 8.240 nan 0.000 0.493 437 D N 0.991 121.556 120.400 0.276 0.000 2.218 437 D HA -0.031 4.607 4.640 -0.003 0.000 0.204 437 D C 1.935 178.430 176.300 0.325 0.000 0.976 437 D CA 0.602 54.791 54.000 0.315 0.000 0.853 437 D CB -0.138 40.786 40.800 0.208 0.000 0.939 437 D HN 0.282 nan 8.370 nan 0.000 0.481 438 L N 0.474 121.883 121.223 0.311 0.000 2.083 438 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 438 L C 2.028 179.046 176.870 0.247 0.000 1.083 438 L CA 1.277 56.281 54.840 0.273 0.000 0.752 438 L CB -0.754 41.490 42.059 0.310 0.000 0.899 438 L HN -0.054 nan 8.230 nan 0.000 0.433 439 F N -1.050 118.974 119.950 0.124 0.000 2.102 439 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 439 F C 2.039 177.743 175.800 -0.161 0.000 1.105 439 F CA 1.646 59.620 58.000 -0.044 0.000 1.239 439 F CB -0.529 38.357 39.000 -0.191 0.000 0.991 439 F HN 0.125 nan 8.300 nan 0.000 0.474 440 Y N 0.445 120.801 120.300 0.094 0.000 2.242 440 Y HA -0.166 4.382 4.550 -0.003 0.000 0.291 440 Y C 2.686 178.523 175.900 -0.104 0.000 1.137 440 Y CA 1.826 59.902 58.100 -0.040 0.000 1.181 440 Y CB -1.256 37.263 38.460 0.100 0.000 0.989 440 Y HN 0.019 nan 8.280 nan 0.000 0.527 441 T N 0.070 114.676 114.554 0.087 0.000 2.708 441 T HA -0.199 4.149 4.350 -0.003 0.000 0.266 441 T C 1.940 176.598 174.700 -0.070 0.000 1.037 441 T CA 1.675 63.786 62.100 0.018 0.000 1.146 441 T CB -0.308 68.604 68.868 0.072 0.000 0.865 441 T HN 0.284 nan 8.240 nan 0.000 0.435 442 M N 0.709 120.263 119.600 -0.077 0.000 2.132 442 M HA -0.052 4.427 4.480 -0.003 0.000 0.263 442 M C 2.445 178.635 176.300 -0.185 0.000 1.065 442 M CA 1.457 56.709 55.300 -0.079 0.000 1.122 442 M CB -0.398 32.207 32.600 0.010 0.000 1.365 442 M HN 0.129 nan 8.290 nan 0.000 0.411 443 K N 0.963 121.152 120.400 -0.352 0.000 2.002 443 K HA -0.144 4.175 4.320 -0.003 0.000 0.209 443 K C 2.003 178.469 176.600 -0.223 0.000 1.048 443 K CA 1.664 57.724 56.287 -0.378 0.000 0.930 443 K CB -0.131 31.976 32.500 -0.654 0.000 0.714 443 K HN 0.254 nan 8.250 nan 0.000 0.438 444 A N 0.920 123.625 122.820 -0.192 0.000 1.930 444 A HA -0.049 4.270 4.320 -0.003 0.000 0.217 444 A C 2.293 179.704 177.584 -0.288 0.000 1.175 444 A CA 1.731 53.659 52.037 -0.182 0.000 0.627 444 A CB -0.679 18.236 19.000 -0.142 0.000 0.815 444 A HN 0.517 nan 8.150 nan 0.000 0.443 445 A N -0.792 121.822 122.820 -0.344 0.000 1.898 445 A HA 0.023 4.342 4.320 -0.003 0.000 0.216 445 A C 1.843 179.348 177.584 -0.131 0.000 1.181 445 A CA 1.545 53.357 52.037 -0.375 0.000 0.620 445 A CB -0.422 18.475 19.000 -0.171 0.000 0.819 445 A HN 0.387 nan 8.150 nan 0.000 0.442 446 L N -0.815 120.346 121.223 -0.103 0.000 2.552 446 L HA 0.161 4.499 4.340 -0.003 0.000 0.227 446 L C 1.799 178.637 176.870 -0.053 0.000 1.146 446 L CA 1.153 55.959 54.840 -0.056 0.000 0.858 446 L CB -1.107 40.925 42.059 -0.045 0.000 0.969 446 L HN 0.687 nan 8.230 nan 0.000 0.451 447 G N -0.590 108.164 108.800 -0.076 0.000 2.179 447 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.257 447 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.257 447 G C 0.322 175.195 174.900 -0.045 0.000 1.010 447 G CA 0.434 45.504 45.100 -0.051 0.000 0.736 447 G HN 0.259 nan 8.290 nan 0.000 0.513 448 L N 0.308 121.491 121.223 -0.067 0.000 2.472 448 L HA 0.628 4.966 4.340 -0.003 0.000 0.260 448 L C 0.994 177.836 176.870 -0.047 0.000 1.209 448 L CA 0.116 54.919 54.840 -0.061 0.000 0.817 448 L CB 0.637 42.635 42.059 -0.102 0.000 1.106 448 L HN 0.437 nan 8.230 nan 0.000 0.479 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543