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 1lcf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRRSVQWcA VSNPEATKcF QWQRNMRKVR GPPVScLKRD SPIQcIQAIA DATA SEQUENCE ENRADAVTLD GGFIYEAGLA PYKLRPVAAE VYGTERQPRT HYYAVAVVKK DATA SEQUENCE GGSFQLNELQ GLKScHTGLR RTAGWNVPIG TLRPFLNWTG PPEPIEAAVA DATA SEQUENCE RFFSAScVPG ADKGQFPNLc RLcAGTGENK cAFSSQEPYF SYSGAFKcLK DATA SEQUENCE DGAGDVAFIR ESTVFEDLSD EAERDEYELL cPDNTRKPVD KFKDcHLARV DATA SEQUENCE PSHAVVARSV NGKEDAIWNL LRQAQEKFGK DKSPKFQLFG SPSGQKDLLF DATA SEQUENCE KDSAIGFSRV PPRIDSGLYL GSGYFTAIQN LRKSEEEVAA RRARVVWcAV DATA SEQUENCE GEQELRKcNQ WSGLSEGSVT cSSASTTEDc IALVLKGEAD AMSLDGGYVY DATA SEQUENCE TAGKcGLVPV LAENYKSQQS SDPDPNcVDR PVEGYLAVAV VRRSDTSLTW DATA SEQUENCE NSVKGKKScH TAVDRTAGWN IPMGLLFNQT GScKFDEYFS QScAPGSDPR DATA SEQUENCE SNLcALcIGD EQGENKcVPN SNERYYGYTG AFRcLAENAG DVAFVKDVTV DATA SEQUENCE LQNTDGNNNE AWAKDLKLAD FALLcLDGKR KPVTEARScH LAMAPNHAVV DATA SEQUENCE SRMDKVERLK QVLLHQQAKF GRNGSDcPDK FcLFQSETKN LLFNDNTEcL DATA SEQUENCE ARLHGKTTYE KYLGPQYVAG ITNLKKcSTS PLLEAcEFLR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 R N -0.443 120.054 120.500 -0.004 0.000 5.266 2 R HA 0.806 5.157 4.340 0.018 0.000 0.074 2 R C 0.960 177.258 176.300 -0.003 0.000 0.697 2 R CA 2.170 58.268 56.100 -0.002 0.000 1.217 2 R CB -0.016 30.283 30.300 -0.001 0.000 1.389 2 R HN 1.701 nan 8.270 nan 0.000 0.392 3 R N -3.441 117.056 120.500 -0.005 0.000 3.574 3 R HA 0.626 4.977 4.340 0.018 0.000 0.259 3 R C -0.743 175.551 176.300 -0.009 0.000 0.963 3 R CA -0.615 55.480 56.100 -0.008 0.000 0.804 3 R CB 0.539 30.836 30.300 -0.006 0.000 1.680 3 R HN 0.097 nan 8.270 nan 0.000 0.407 4 R N -0.526 119.967 120.500 -0.012 0.000 2.371 4 R HA 0.189 4.540 4.340 0.018 0.000 0.261 4 R C -0.564 175.729 176.300 -0.012 0.000 0.768 4 R CA 0.637 56.731 56.100 -0.010 0.000 0.992 4 R CB 1.014 31.308 30.300 -0.012 0.000 1.687 4 R HN 0.767 nan 8.270 nan 0.000 0.463 5 S N 0.058 115.747 115.700 -0.019 0.000 2.686 5 S HA 0.484 4.965 4.470 0.018 0.000 0.270 5 S C 0.593 175.188 174.600 -0.007 0.000 1.194 5 S CA -0.609 57.575 58.200 -0.028 0.000 0.990 5 S CB 1.798 64.965 63.200 -0.055 0.000 1.029 5 S HN -0.113 nan 8.310 nan 0.000 0.560 6 V N 1.745 121.658 119.914 -0.001 0.000 2.406 6 V HA 0.251 4.381 4.120 0.018 0.000 0.272 6 V C -0.074 176.051 176.094 0.051 0.000 1.043 6 V CA -0.351 61.977 62.300 0.046 0.000 0.915 6 V CB 0.544 32.431 31.823 0.107 0.000 0.988 6 V HN 0.784 nan 8.190 nan 0.000 0.466 7 Q N 4.713 124.541 119.800 0.045 0.000 2.349 7 Q HA 0.221 4.572 4.340 0.018 0.000 0.254 7 Q C -0.546 175.510 176.000 0.094 0.000 0.980 7 Q CA -0.066 55.768 55.803 0.052 0.000 0.924 7 Q CB 1.338 30.086 28.738 0.016 0.000 1.209 7 Q HN 0.762 nan 8.270 nan 0.000 0.445 8 W N 3.173 124.444 121.300 -0.048 0.000 2.261 8 W HA 0.305 4.975 4.660 0.017 0.000 0.323 8 W C -0.640 175.863 176.519 -0.027 0.000 1.243 8 W CA -0.879 56.468 57.345 0.004 0.000 1.210 8 W CB 1.391 30.902 29.460 0.086 0.000 1.149 8 W HN 0.525 nan 8.180 nan 0.000 0.562 9 c N 6.094 124.645 118.600 -0.081 0.000 2.255 9 c HA 0.721 5.302 4.570 0.018 0.000 0.326 9 c C 0.397 174.517 174.090 0.050 0.000 1.258 9 c CA -0.347 55.953 56.329 -0.049 0.000 1.676 9 c CB -0.989 41.440 42.510 -0.135 0.000 2.314 9 c HN 0.590 nan 8.230 nan 0.000 0.509 10 A N 4.483 127.345 122.820 0.070 0.000 2.293 10 A HA 0.615 4.946 4.320 0.018 0.000 0.302 10 A C 0.376 177.971 177.584 0.019 0.000 1.119 10 A CA -0.287 51.788 52.037 0.063 0.000 0.823 10 A CB 0.990 19.993 19.000 0.005 0.000 1.097 10 A HN 1.052 nan 8.150 nan 0.000 0.491 11 V N 1.236 121.162 119.914 0.019 0.000 3.346 11 V HA 0.275 4.406 4.120 0.018 0.000 0.309 11 V C 0.387 176.484 176.094 0.004 0.000 1.457 11 V CA 1.209 63.511 62.300 0.002 0.000 1.069 11 V CB -0.211 31.611 31.823 -0.001 0.000 0.944 11 V HN 1.260 nan 8.190 nan 0.000 0.449 12 S N -1.967 113.739 115.700 0.010 0.000 2.611 12 S HA 0.282 4.763 4.470 0.018 0.000 0.268 12 S C 0.349 174.959 174.600 0.017 0.000 1.156 12 S CA -0.208 57.998 58.200 0.011 0.000 0.817 12 S CB 1.250 64.457 63.200 0.013 0.000 1.122 12 S HN 0.012 nan 8.310 nan 0.000 0.466 13 N N 1.270 119.985 118.700 0.025 0.000 2.051 13 N HA 0.032 4.783 4.740 0.018 0.000 0.192 13 N C -1.100 174.439 175.510 0.049 0.000 1.049 13 N CA 1.844 54.921 53.050 0.045 0.000 0.845 13 N CB -1.280 37.236 38.487 0.049 0.000 1.031 13 N HN 0.528 nan 8.380 nan 0.000 0.425 14 P HA -0.118 nan 4.420 nan 0.000 0.221 14 P C 0.604 177.928 177.300 0.041 0.000 1.141 14 P CA 1.378 64.507 63.100 0.050 0.000 0.794 14 P CB -0.111 31.616 31.700 0.045 0.000 0.764 15 E N -0.844 119.371 120.200 0.025 0.000 2.140 15 E HA 0.056 4.417 4.350 0.018 0.000 0.191 15 E C 2.134 178.708 176.600 -0.044 0.000 0.973 15 E CA 0.644 57.048 56.400 0.007 0.000 0.829 15 E CB -0.322 29.387 29.700 0.015 0.000 0.781 15 E HN 0.142 nan 8.360 nan 0.000 0.466 16 A N 1.164 123.944 122.820 -0.066 0.000 1.930 16 A HA -0.155 4.176 4.320 0.018 0.000 0.217 16 A C 2.336 179.716 177.584 -0.340 0.000 1.175 16 A CA 1.689 53.572 52.037 -0.257 0.000 0.627 16 A CB -0.840 18.100 19.000 -0.099 0.000 0.815 16 A HN 0.131 nan 8.150 nan 0.000 0.443 17 T N -0.120 114.449 114.554 0.025 0.000 2.580 17 T HA -0.220 4.141 4.350 0.018 0.000 0.265 17 T C 2.022 176.811 174.700 0.148 0.000 1.063 17 T CA 2.017 64.235 62.100 0.197 0.000 1.170 17 T CB -0.247 68.713 68.868 0.154 0.000 0.863 17 T HN 0.679 nan 8.240 nan 0.000 0.418 18 K N 0.162 120.625 120.400 0.105 0.000 2.097 18 K HA -0.111 4.220 4.320 0.018 0.000 0.206 18 K C 2.666 179.365 176.600 0.165 0.000 1.049 18 K CA 1.413 57.815 56.287 0.191 0.000 0.933 18 K CB -0.643 31.963 32.500 0.177 0.000 0.717 18 K HN 0.406 nan 8.250 nan 0.000 0.442 19 c N 0.662 119.263 118.600 0.000 0.000 2.413 19 c HA -0.122 4.459 4.570 0.018 0.000 0.276 19 c C 2.289 176.299 174.090 -0.134 0.000 1.248 19 c CA 0.645 56.952 56.329 -0.037 0.000 1.742 19 c CB -1.333 41.031 42.510 -0.244 0.000 2.017 19 c HN 0.576 nan 8.230 nan 0.000 0.481 20 F N 1.397 121.359 119.950 0.020 0.000 2.102 20 F HA -0.114 4.424 4.527 0.018 0.000 0.298 20 F C 2.635 178.353 175.800 -0.135 0.000 1.105 20 F CA 1.923 59.891 58.000 -0.055 0.000 1.239 20 F CB -1.160 37.821 39.000 -0.031 0.000 0.991 20 F HN 0.382 nan 8.300 nan 0.000 0.474 21 Q N -1.358 118.479 119.800 0.062 0.000 2.084 21 Q HA -0.262 4.089 4.340 0.018 0.000 0.202 21 Q C 2.153 177.773 176.000 -0.633 0.000 0.978 21 Q CA 1.773 57.473 55.803 -0.172 0.000 0.844 21 Q CB -0.818 27.885 28.738 -0.059 0.000 0.898 21 Q HN 0.552 nan 8.270 nan 0.000 0.426 22 W N 2.360 123.104 121.300 -0.926 0.000 2.335 22 W HA -0.245 4.426 4.660 0.018 0.000 0.311 22 W C 2.206 178.347 176.519 -0.629 0.000 1.213 22 W CA 1.886 58.530 57.345 -1.169 0.000 1.274 22 W CB -0.648 28.511 29.460 -0.501 0.000 1.148 22 W HN 0.186 nan 8.180 nan 0.000 0.498 23 Q N 0.195 119.752 119.800 -0.405 0.000 2.045 23 Q HA -0.281 4.070 4.340 0.018 0.000 0.206 23 Q C 2.454 178.301 176.000 -0.256 0.000 0.991 23 Q CA 2.230 57.829 55.803 -0.339 0.000 0.851 23 Q CB -0.440 28.222 28.738 -0.128 0.000 0.911 23 Q HN 0.137 nan 8.270 nan 0.000 0.418 24 R N 0.356 120.730 120.500 -0.211 0.000 2.115 24 R HA -0.168 4.183 4.340 0.018 0.000 0.239 24 R C 1.900 178.102 176.300 -0.164 0.000 1.133 24 R CA 2.099 58.101 56.100 -0.163 0.000 0.935 24 R CB -0.991 29.221 30.300 -0.146 0.000 0.853 24 R HN 0.586 nan 8.270 nan 0.000 0.433 25 N N -0.144 118.392 118.700 -0.273 0.000 2.381 25 N HA -0.111 4.640 4.740 0.018 0.000 0.182 25 N C 1.735 177.258 175.510 0.021 0.000 1.025 25 N CA 0.698 53.629 53.050 -0.199 0.000 0.888 25 N CB 0.004 38.074 38.487 -0.694 0.000 0.965 25 N HN 0.150 nan 8.380 nan 0.000 0.438 26 M N 1.388 120.929 119.600 -0.098 0.000 2.074 26 M HA -0.107 4.384 4.480 0.018 0.000 0.259 26 M C 2.359 178.679 176.300 0.034 0.000 1.079 26 M CA 1.354 56.679 55.300 0.042 0.000 1.119 26 M CB -1.385 31.143 32.600 -0.119 0.000 1.297 26 M HN 0.158 nan 8.290 nan 0.000 0.416 27 R N 1.345 121.825 120.500 -0.033 0.000 2.191 27 R HA -0.250 4.101 4.340 0.018 0.000 0.248 27 R C 1.789 178.095 176.300 0.010 0.000 1.127 27 R CA 2.553 58.640 56.100 -0.022 0.000 0.943 27 R CB -1.115 29.158 30.300 -0.044 0.000 0.891 27 R HN 0.342 nan 8.270 nan 0.000 0.439 28 K N 0.369 120.782 120.400 0.022 0.000 2.773 28 K HA 0.010 4.341 4.320 0.018 0.000 0.222 28 K C 0.008 176.658 176.600 0.085 0.000 0.985 28 K CA 0.698 57.012 56.287 0.045 0.000 1.126 28 K CB 0.313 32.836 32.500 0.039 0.000 0.919 28 K HN 0.292 nan 8.250 nan 0.000 0.487 29 V N -0.171 119.792 119.914 0.081 0.000 3.968 29 V HA 0.035 4.166 4.120 0.018 0.000 0.298 29 V C -0.281 175.835 176.094 0.037 0.000 1.699 29 V CA -0.490 61.854 62.300 0.073 0.000 1.282 29 V CB 0.223 32.134 31.823 0.146 0.000 0.994 29 V HN 0.414 nan 8.190 nan 0.000 0.402 30 R N 0.482 121.002 120.500 0.033 0.000 3.641 30 R HA -0.154 4.196 4.340 0.018 0.000 0.286 30 R C 0.568 176.875 176.300 0.012 0.000 1.153 30 R CA 0.872 56.980 56.100 0.014 0.000 0.775 30 R CB -2.045 28.259 30.300 0.006 0.000 1.215 30 R HN 0.694 nan 8.270 nan 0.000 0.474 31 G N 0.897 109.713 108.800 0.027 0.000 2.535 31 G HA2 0.593 4.564 3.960 0.018 0.000 0.303 31 G HA3 0.593 4.564 3.960 0.018 0.000 0.303 31 G C -2.234 172.667 174.900 0.002 0.000 1.237 31 G CA -0.903 44.211 45.100 0.024 0.000 0.986 31 G HN -0.044 nan 8.290 nan 0.000 0.494 32 P HA 0.224 nan 4.420 nan 0.000 0.268 32 P C -2.616 174.642 177.300 -0.070 0.000 1.205 32 P CA -0.967 62.118 63.100 -0.026 0.000 0.771 32 P CB 0.803 32.494 31.700 -0.014 0.000 0.858 33 P HA 0.176 nan 4.420 nan 0.000 0.298 33 P C -1.093 176.079 177.300 -0.212 0.000 1.314 33 P CA -0.537 62.471 63.100 -0.154 0.000 0.854 33 P CB 1.205 32.847 31.700 -0.096 0.000 1.019 34 V N 1.491 121.184 119.914 -0.369 0.000 2.417 34 V HA 0.559 4.690 4.120 0.018 0.000 0.291 34 V C 0.726 176.667 176.094 -0.255 0.000 1.024 34 V CA -0.653 61.398 62.300 -0.415 0.000 0.861 34 V CB 0.899 32.123 31.823 -0.997 0.000 0.985 34 V HN 0.725 nan 8.190 nan 0.000 0.436 35 S N 3.281 118.913 115.700 -0.114 0.000 2.722 35 S HA 0.744 5.225 4.470 0.018 0.000 0.292 35 S C -0.295 174.295 174.600 -0.016 0.000 1.135 35 S CA -0.609 57.568 58.200 -0.038 0.000 1.003 35 S CB 1.675 64.872 63.200 -0.004 0.000 1.067 35 S HN 0.836 nan 8.310 nan 0.000 0.546 36 c N 1.998 120.604 118.600 0.011 0.000 2.563 36 c HA 0.741 5.322 4.570 0.018 0.000 0.314 36 c C -0.596 173.506 174.090 0.020 0.000 1.199 36 c CA -0.982 55.328 56.329 -0.032 0.000 1.564 36 c CB 0.672 42.997 42.510 -0.309 0.000 2.173 36 c HN 0.752 nan 8.230 nan 0.000 0.485 37 L N 1.857 123.090 121.223 0.017 0.000 2.333 37 L HA 0.881 5.232 4.340 0.018 0.000 0.269 37 L C 0.148 177.024 176.870 0.010 0.000 1.010 37 L CA -0.401 54.451 54.840 0.021 0.000 0.818 37 L CB 0.786 42.849 42.059 0.007 0.000 1.306 37 L HN 0.915 nan 8.230 nan 0.000 0.430 38 K N 1.856 122.267 120.400 0.018 0.000 2.371 38 K HA 0.900 5.230 4.320 0.018 0.000 0.251 38 K C -0.461 176.142 176.600 0.005 0.000 0.934 38 K CA -0.806 55.490 56.287 0.014 0.000 0.798 38 K CB 2.521 35.042 32.500 0.035 0.000 1.204 38 K HN 0.656 nan 8.250 nan 0.000 0.427 39 R N 0.436 120.934 120.500 -0.003 0.000 2.766 39 R HA 0.435 4.786 4.340 0.018 0.000 0.270 39 R C -0.944 175.349 176.300 -0.013 0.000 1.035 39 R CA -0.645 55.448 56.100 -0.013 0.000 0.911 39 R CB 1.403 31.687 30.300 -0.026 0.000 1.243 39 R HN 0.817 nan 8.270 nan 0.000 0.460 40 D N -0.139 120.250 120.400 -0.018 0.000 2.417 40 D HA 0.089 4.740 4.640 0.018 0.000 0.207 40 D C 0.209 176.495 176.300 -0.022 0.000 1.075 40 D CA 0.529 54.518 54.000 -0.019 0.000 0.851 40 D CB 0.746 41.534 40.800 -0.019 0.000 0.976 40 D HN 0.461 nan 8.370 nan 0.000 0.505 41 S N -1.051 114.628 115.700 -0.034 0.000 2.615 41 S HA 0.391 4.871 4.470 0.018 0.000 0.269 41 S C -2.580 171.965 174.600 -0.092 0.000 1.161 41 S CA -1.022 57.149 58.200 -0.047 0.000 0.817 41 S CB 2.295 65.457 63.200 -0.064 0.000 1.131 41 S HN -0.366 nan 8.310 nan 0.000 0.467 42 P HA -0.049 nan 4.420 nan 0.000 0.216 42 P C 1.381 178.582 177.300 -0.166 0.000 1.153 42 P CA 0.954 63.914 63.100 -0.233 0.000 0.858 42 P CB -0.106 31.255 31.700 -0.566 0.000 0.789 43 I N -0.668 119.827 120.570 -0.125 0.000 2.315 43 I HA -0.190 3.991 4.170 0.018 0.000 0.248 43 I C 2.228 178.257 176.117 -0.147 0.000 1.117 43 I CA 1.563 62.791 61.300 -0.119 0.000 1.404 43 I CB -1.629 36.334 38.000 -0.063 0.000 1.071 43 I HN 0.138 nan 8.210 nan 0.000 0.419 44 Q N 0.003 119.743 119.800 -0.100 0.000 2.046 44 Q HA -0.172 4.179 4.340 0.018 0.000 0.200 44 Q C 2.615 178.559 176.000 -0.095 0.000 0.975 44 Q CA 1.820 57.578 55.803 -0.075 0.000 0.836 44 Q CB -0.288 28.421 28.738 -0.049 0.000 0.896 44 Q HN 0.463 nan 8.270 nan 0.000 0.428 45 c N 0.653 119.188 118.600 -0.107 0.000 2.413 45 c HA -0.167 4.414 4.570 0.018 0.000 0.276 45 c C 2.584 176.582 174.090 -0.153 0.000 1.236 45 c CA 0.610 56.866 56.329 -0.121 0.000 1.735 45 c CB -0.941 41.494 42.510 -0.124 0.000 2.031 45 c HN 0.478 nan 8.230 nan 0.000 0.474 46 I N 0.417 120.868 120.570 -0.199 0.000 2.194 46 I HA -0.334 3.847 4.170 0.018 0.000 0.246 46 I C 2.652 178.586 176.117 -0.304 0.000 1.093 46 I CA 1.807 62.926 61.300 -0.301 0.000 1.355 46 I CB -0.531 37.200 38.000 -0.448 0.000 1.046 46 I HN 0.512 nan 8.210 nan 0.000 0.413 47 Q N 0.268 119.923 119.800 -0.242 0.000 2.083 47 Q HA -0.095 4.256 4.340 0.018 0.000 0.198 47 Q C 2.505 178.505 176.000 -0.000 0.000 0.969 47 Q CA 1.411 57.195 55.803 -0.030 0.000 0.838 47 Q CB -0.297 28.466 28.738 0.042 0.000 0.900 47 Q HN 0.563 nan 8.270 nan 0.000 0.436 48 A N 1.290 124.088 122.820 -0.037 0.000 1.892 48 A HA -0.237 4.094 4.320 0.018 0.000 0.218 48 A C 2.086 179.651 177.584 -0.032 0.000 1.188 48 A CA 1.550 53.570 52.037 -0.029 0.000 0.631 48 A CB -0.858 18.114 19.000 -0.046 0.000 0.822 48 A HN 0.327 nan 8.150 nan 0.000 0.447 49 I N -0.289 120.245 120.570 -0.060 0.000 2.127 49 I HA -0.291 3.890 4.170 0.018 0.000 0.241 49 I C 2.880 178.987 176.117 -0.016 0.000 1.075 49 I CA 1.266 62.529 61.300 -0.061 0.000 1.334 49 I CB -0.410 37.528 38.000 -0.103 0.000 1.040 49 I HN 0.344 nan 8.210 nan 0.000 0.405 50 A N -0.053 122.780 122.820 0.021 0.000 2.125 50 A HA -0.162 4.169 4.320 0.018 0.000 0.219 50 A C 1.895 179.510 177.584 0.053 0.000 1.156 50 A CA 1.445 53.528 52.037 0.076 0.000 0.671 50 A CB -0.500 18.634 19.000 0.223 0.000 0.794 50 A HN 0.517 nan 8.150 nan 0.000 0.459 51 E N -0.482 119.740 120.200 0.036 0.000 2.501 51 E HA 0.103 4.464 4.350 0.018 0.000 0.201 51 E C -0.526 176.079 176.600 0.008 0.000 1.016 51 E CA -0.376 56.038 56.400 0.023 0.000 0.920 51 E CB 0.116 29.830 29.700 0.024 0.000 1.023 51 E HN 0.512 nan 8.360 nan 0.000 0.474 52 N N 1.421 120.121 118.700 0.001 0.000 2.780 52 N HA -0.176 4.575 4.740 0.018 0.000 0.247 52 N C -0.270 175.236 175.510 -0.008 0.000 1.076 52 N CA 0.548 53.595 53.050 -0.006 0.000 0.688 52 N CB -0.634 37.851 38.487 -0.003 0.000 0.957 52 N HN 0.340 nan 8.380 nan 0.000 0.551 53 R N -0.898 119.595 120.500 -0.013 0.000 2.572 53 R HA 0.568 4.918 4.340 0.018 0.000 0.370 53 R C 0.147 176.436 176.300 -0.018 0.000 1.005 53 R CA 0.165 56.259 56.100 -0.010 0.000 1.146 53 R CB 1.241 31.538 30.300 -0.005 0.000 1.390 53 R HN 0.226 nan 8.270 nan 0.000 0.553 54 A N 0.260 123.059 122.820 -0.035 0.000 2.597 54 A HA 0.385 4.716 4.320 0.018 0.000 0.292 54 A C -1.114 176.424 177.584 -0.077 0.000 1.057 54 A CA -0.738 51.263 52.037 -0.059 0.000 0.674 54 A CB 1.361 20.304 19.000 -0.095 0.000 1.278 54 A HN -0.016 nan 8.150 nan 0.000 0.416 55 D N -0.333 120.004 120.400 -0.105 0.000 2.470 55 D HA 0.461 5.112 4.640 0.018 0.000 0.238 55 D C 0.616 176.789 176.300 -0.211 0.000 1.054 55 D CA 1.521 55.457 54.000 -0.107 0.000 0.896 55 D CB 1.210 41.982 40.800 -0.048 0.000 1.118 55 D HN 0.976 nan 8.370 nan 0.000 0.497 56 A N 0.192 122.773 122.820 -0.399 0.000 2.610 56 A HA 0.645 4.976 4.320 0.018 0.000 0.291 56 A C -1.729 175.241 177.584 -1.022 0.000 1.086 56 A CA -0.567 51.078 52.037 -0.654 0.000 0.677 56 A CB 2.191 20.718 19.000 -0.790 0.000 1.278 56 A HN -0.056 nan 8.150 nan 0.000 0.414 57 V N 0.027 119.460 119.914 -0.802 0.000 3.077 57 V HA 0.708 4.839 4.120 0.018 0.000 0.299 57 V C -0.455 175.526 176.094 -0.189 0.000 1.276 57 V CA 0.389 62.332 62.300 -0.594 0.000 0.993 57 V CB 2.231 33.862 31.823 -0.321 0.000 1.076 57 V HN 1.794 nan 8.190 nan 0.000 0.434 58 T N 6.570 121.178 114.554 0.090 0.000 2.743 58 T HA 0.683 5.043 4.350 0.018 0.000 0.293 58 T C -1.001 173.791 174.700 0.152 0.000 0.945 58 T CA -0.195 62.056 62.100 0.252 0.000 1.030 58 T CB 0.579 69.760 68.868 0.521 0.000 0.912 58 T HN 0.497 nan 8.240 nan 0.000 0.483 59 L N 3.935 125.239 121.223 0.135 0.000 2.341 59 L HA 0.562 4.913 4.340 0.018 0.000 0.267 59 L C 0.061 176.955 176.870 0.040 0.000 1.009 59 L CA -0.770 54.117 54.840 0.078 0.000 0.819 59 L CB 1.848 43.983 42.059 0.127 0.000 1.323 59 L HN 0.837 nan 8.230 nan 0.000 0.425 60 D N 0.063 120.425 120.400 -0.063 0.000 2.372 60 D HA 0.294 4.944 4.640 0.018 0.000 0.243 60 D C 1.339 177.840 176.300 0.336 0.000 1.121 60 D CA 0.646 54.575 54.000 -0.118 0.000 0.898 60 D CB 1.497 42.321 40.800 0.040 0.000 1.202 60 D HN 0.672 nan 8.370 nan 0.000 0.428 61 G N 2.338 111.426 108.800 0.480 0.000 2.503 61 G HA2 -0.283 3.688 3.960 0.018 0.000 0.221 61 G HA3 -0.283 3.688 3.960 0.018 0.000 0.221 61 G C 1.412 176.600 174.900 0.480 0.000 1.131 61 G CA 0.817 46.259 45.100 0.570 0.000 0.756 61 G HN 0.639 nan 8.290 nan 0.000 0.572 62 G N 0.126 109.169 108.800 0.405 0.000 2.450 62 G HA2 -0.112 3.858 3.960 0.018 0.000 0.220 62 G HA3 -0.112 3.858 3.960 0.018 0.000 0.220 62 G C 1.464 176.291 174.900 -0.121 0.000 1.130 62 G CA 0.719 45.890 45.100 0.119 0.000 0.760 62 G HN 0.421 nan 8.290 nan 0.000 0.557 63 F N 0.050 120.115 119.950 0.190 0.000 2.698 63 F HA 0.355 4.892 4.527 0.018 0.000 0.295 63 F C 2.326 178.185 175.800 0.098 0.000 1.124 63 F CA -0.273 57.793 58.000 0.110 0.000 1.426 63 F CB 0.061 39.092 39.000 0.052 0.000 1.120 63 F HN 0.050 nan 8.300 nan 0.000 0.583 64 I N -0.926 119.811 120.570 0.278 0.000 2.202 64 I HA -0.335 3.846 4.170 0.018 0.000 0.242 64 I C 2.440 178.663 176.117 0.176 0.000 1.091 64 I CA 1.364 62.781 61.300 0.195 0.000 1.368 64 I CB -0.505 37.628 38.000 0.221 0.000 1.058 64 I HN 0.116 nan 8.210 nan 0.000 0.410 65 Y N 2.302 122.675 120.300 0.121 0.000 2.014 65 Y HA -0.370 4.191 4.550 0.018 0.000 0.272 65 Y C 2.585 178.524 175.900 0.065 0.000 1.164 65 Y CA 1.989 60.146 58.100 0.095 0.000 1.114 65 Y CB -0.409 38.047 38.460 -0.007 0.000 0.961 65 Y HN 0.115 nan 8.280 nan 0.000 0.489 66 E N 0.364 120.515 120.200 -0.082 0.000 2.097 66 E HA -0.249 4.112 4.350 0.018 0.000 0.196 66 E C 2.371 178.926 176.600 -0.075 0.000 1.000 66 E CA 1.413 57.738 56.400 -0.125 0.000 0.804 66 E CB -0.912 28.763 29.700 -0.042 0.000 0.740 66 E HN 0.609 nan 8.360 nan 0.000 0.454 67 A N 0.595 123.400 122.820 -0.025 0.000 2.067 67 A HA 0.004 4.335 4.320 0.018 0.000 0.219 67 A C 2.382 179.983 177.584 0.028 0.000 1.158 67 A CA 1.566 53.591 52.037 -0.020 0.000 0.661 67 A CB -0.644 18.349 19.000 -0.013 0.000 0.801 67 A HN 0.318 nan 8.150 nan 0.000 0.452 68 G N -0.335 108.447 108.800 -0.031 0.000 2.430 68 G HA2 0.128 4.099 3.960 0.018 0.000 0.216 68 G HA3 0.128 4.099 3.960 0.018 0.000 0.216 68 G C 0.769 175.650 174.900 -0.031 0.000 1.146 68 G CA -0.034 45.050 45.100 -0.025 0.000 0.793 68 G HN 0.411 nan 8.290 nan 0.000 0.537 69 L N 1.118 122.279 121.223 -0.103 0.000 2.516 69 L HA 0.236 4.587 4.340 0.018 0.000 0.288 69 L C 1.172 178.024 176.870 -0.030 0.000 1.246 69 L CA -0.417 54.371 54.840 -0.086 0.000 0.844 69 L CB 0.159 42.149 42.059 -0.115 0.000 1.106 69 L HN 0.210 nan 8.230 nan 0.000 0.509 70 A N 4.775 127.544 122.820 -0.084 0.000 2.366 70 A HA 0.340 4.671 4.320 0.018 0.000 0.249 70 A C -1.150 176.261 177.584 -0.289 0.000 1.084 70 A CA -0.947 51.001 52.037 -0.149 0.000 0.794 70 A CB -0.056 18.879 19.000 -0.108 0.000 1.034 70 A HN 0.727 nan 8.150 nan 0.000 0.491 71 P HA -0.015 nan 4.420 nan 0.000 0.249 71 P C 0.214 177.275 177.300 -0.398 0.000 1.229 71 P CA 0.761 63.600 63.100 -0.435 0.000 0.788 71 P CB 0.072 31.480 31.700 -0.487 0.000 1.072 72 Y N 1.830 122.106 120.300 -0.040 0.000 2.114 72 Y HA -0.009 4.552 4.550 0.018 0.000 0.284 72 Y C 1.552 177.427 175.900 -0.042 0.000 1.119 72 Y CA 0.550 58.626 58.100 -0.040 0.000 1.108 72 Y CB -1.134 37.302 38.460 -0.041 0.000 0.995 72 Y HN -0.136 nan 8.280 nan 0.000 0.491 73 K N 0.485 120.960 120.400 0.126 0.000 3.148 73 K HA -0.200 4.131 4.320 0.018 0.000 0.267 73 K C -0.648 175.972 176.600 0.033 0.000 0.996 73 K CA 0.210 56.523 56.287 0.044 0.000 0.737 73 K CB -2.169 30.335 32.500 0.007 0.000 1.308 73 K HN 0.313 nan 8.250 nan 0.000 0.470 74 L N 0.226 121.474 121.223 0.041 0.000 2.453 74 L HA 0.308 4.659 4.340 0.018 0.000 0.261 74 L C 0.902 177.762 176.870 -0.018 0.000 1.179 74 L CA -0.125 54.716 54.840 0.002 0.000 0.813 74 L CB 0.595 42.644 42.059 -0.016 0.000 1.110 74 L HN 0.199 nan 8.230 nan 0.000 0.466 75 R N 1.855 122.332 120.500 -0.038 0.000 2.621 75 R HA 0.426 4.777 4.340 0.018 0.000 0.292 75 R C -2.636 173.613 176.300 -0.085 0.000 0.969 75 R CA -1.818 54.249 56.100 -0.055 0.000 0.887 75 R CB 2.435 32.704 30.300 -0.050 0.000 1.180 75 R HN 0.240 nan 8.270 nan 0.000 0.450 76 P HA 0.005 nan 4.420 nan 0.000 0.276 76 P C 0.466 177.685 177.300 -0.135 0.000 1.243 76 P CA -0.093 62.883 63.100 -0.207 0.000 0.768 76 P CB 1.087 32.466 31.700 -0.534 0.000 0.856 77 V N 0.832 120.710 119.914 -0.061 0.000 3.379 77 V HA 0.650 4.781 4.120 0.018 0.000 0.249 77 V C 0.516 176.622 176.094 0.020 0.000 1.184 77 V CA 0.562 62.844 62.300 -0.029 0.000 1.106 77 V CB -0.406 31.430 31.823 0.022 0.000 0.826 77 V HN 0.522 nan 8.190 nan 0.000 0.465 78 A N 0.190 123.096 122.820 0.144 0.000 2.465 78 A HA 0.914 5.245 4.320 0.018 0.000 0.292 78 A C -0.466 177.360 177.584 0.402 0.000 1.041 78 A CA 0.067 52.296 52.037 0.320 0.000 0.718 78 A CB 1.321 20.610 19.000 0.481 0.000 1.266 78 A HN 1.288 nan 8.150 nan 0.000 0.403 79 A N 1.869 124.960 122.820 0.452 0.000 2.312 79 A HA 0.721 5.052 4.320 0.018 0.000 0.328 79 A C -0.005 177.791 177.584 0.353 0.000 1.158 79 A CA -0.491 51.822 52.037 0.460 0.000 0.821 79 A CB 0.416 19.769 19.000 0.589 0.000 1.170 79 A HN 0.808 nan 8.150 nan 0.000 0.490 80 E N 0.240 120.559 120.200 0.197 0.000 2.366 80 E HA 0.415 4.776 4.350 0.018 0.000 0.266 80 E C -0.866 175.403 176.600 -0.553 0.000 1.051 80 E CA -0.323 55.980 56.400 -0.162 0.000 0.884 80 E CB 1.281 30.892 29.700 -0.150 0.000 1.006 80 E HN 0.374 nan 8.360 nan 0.000 0.417 81 V N 3.341 122.869 119.914 -0.643 0.000 2.513 81 V HA 0.330 4.461 4.120 0.018 0.000 0.299 81 V C -0.860 174.832 176.094 -0.670 0.000 1.035 81 V CA -0.691 61.253 62.300 -0.592 0.000 0.889 81 V CB 0.332 31.962 31.823 -0.320 0.000 0.988 81 V HN 0.539 nan 8.190 nan 0.000 0.440 82 Y N 1.399 121.557 120.300 -0.237 0.000 2.805 82 Y HA 0.899 5.460 4.550 0.019 0.000 0.321 82 Y C 1.117 176.888 175.900 -0.215 0.000 1.203 82 Y CA -0.247 57.698 58.100 -0.258 0.000 1.165 82 Y CB 0.488 38.794 38.460 -0.256 0.000 1.371 82 Y HN 0.954 nan 8.280 nan 0.000 0.564 83 G N 0.179 108.980 108.800 0.002 0.000 2.527 83 G HA2 -0.066 3.904 3.960 0.018 0.000 0.268 83 G HA3 -0.066 3.904 3.960 0.018 0.000 0.268 83 G C -0.394 174.461 174.900 -0.076 0.000 1.175 83 G CA 0.021 45.091 45.100 -0.049 0.000 0.962 83 G HN 1.075 nan 8.290 nan 0.000 0.560 84 T N -1.356 113.156 114.554 -0.070 0.000 2.888 84 T HA 0.682 5.042 4.350 0.018 0.000 0.288 84 T C 1.010 175.671 174.700 -0.064 0.000 1.063 84 T CA 0.304 62.361 62.100 -0.071 0.000 1.010 84 T CB 1.937 70.769 68.868 -0.061 0.000 1.214 84 T HN 0.615 nan 8.240 nan 0.000 0.533 85 E N 0.661 120.826 120.200 -0.059 0.000 2.108 85 E HA -0.208 4.153 4.350 0.018 0.000 0.203 85 E C 1.090 177.670 176.600 -0.033 0.000 1.022 85 E CA 1.372 57.745 56.400 -0.046 0.000 0.823 85 E CB -0.094 29.585 29.700 -0.035 0.000 0.744 85 E HN 0.351 nan 8.360 nan 0.000 0.456 86 R N 0.282 120.764 120.500 -0.031 0.000 3.026 86 R HA 0.219 4.569 4.340 0.018 0.000 0.317 86 R C -0.543 175.743 176.300 -0.022 0.000 1.278 86 R CA -0.055 56.032 56.100 -0.022 0.000 1.407 86 R CB -0.534 29.757 30.300 -0.016 0.000 1.368 86 R HN 0.193 nan 8.270 nan 0.000 0.612 87 Q N 0.124 119.908 119.800 -0.027 0.000 2.151 87 Q HA 0.055 4.406 4.340 0.018 0.000 0.170 87 Q C -2.685 173.294 176.000 -0.036 0.000 0.567 87 Q CA -0.503 55.288 55.803 -0.020 0.000 1.011 87 Q CB 0.664 29.391 28.738 -0.017 0.000 1.382 87 Q HN 0.214 nan 8.270 nan 0.000 0.323 88 P HA 0.194 nan 4.420 nan 0.000 0.274 88 P C -0.958 176.285 177.300 -0.095 0.000 1.231 88 P CA 0.142 63.194 63.100 -0.080 0.000 0.790 88 P CB 0.719 32.375 31.700 -0.074 0.000 0.951 89 R N -1.227 119.178 120.500 -0.159 0.000 2.629 89 R HA 0.547 4.898 4.340 0.018 0.000 0.266 89 R C -0.279 175.846 176.300 -0.292 0.000 1.051 89 R CA -0.850 55.110 56.100 -0.233 0.000 0.895 89 R CB -0.072 29.951 30.300 -0.461 0.000 1.246 89 R HN 0.335 nan 8.270 nan 0.000 0.459 90 T N -1.852 112.568 114.554 -0.224 0.000 3.258 90 T HA 0.276 4.637 4.350 0.018 0.000 0.259 90 T C 0.034 174.700 174.700 -0.057 0.000 0.963 90 T CA -0.410 61.582 62.100 -0.181 0.000 0.919 90 T CB -0.807 67.969 68.868 -0.153 0.000 1.110 90 T HN 0.765 nan 8.240 nan 0.000 0.550 91 H N -0.938 118.091 119.070 -0.068 0.000 3.017 91 H HA 0.575 5.141 4.556 0.017 0.000 0.346 91 H C -1.703 173.638 175.328 0.021 0.000 1.286 91 H CA -1.240 54.740 56.048 -0.113 0.000 1.120 91 H CB 0.993 30.581 29.762 -0.290 0.000 1.860 91 H HN 0.282 nan 8.280 nan 0.000 0.542 92 Y N -1.006 119.219 120.300 -0.125 0.000 2.677 92 Y HA 0.652 5.213 4.550 0.017 0.000 0.334 92 Y C -1.950 173.667 175.900 -0.471 0.000 1.154 92 Y CA -1.537 56.423 58.100 -0.234 0.000 1.070 92 Y CB 0.971 39.311 38.460 -0.200 0.000 1.294 92 Y HN 0.484 nan 8.280 nan 0.000 0.475 93 Y N 0.834 121.153 120.300 0.033 0.000 2.360 93 Y HA 0.715 5.275 4.550 0.017 0.000 0.337 93 Y C 0.040 175.971 175.900 0.051 0.000 1.039 93 Y CA -1.081 56.989 58.100 -0.050 0.000 1.109 93 Y CB 2.048 40.517 38.460 0.015 0.000 1.201 93 Y HN 0.882 nan 8.280 nan 0.000 0.458 94 A N 3.676 126.578 122.820 0.136 0.000 2.310 94 A HA 0.631 4.962 4.320 0.018 0.000 0.300 94 A C -0.316 177.423 177.584 0.257 0.000 1.269 94 A CA -0.427 51.724 52.037 0.190 0.000 0.909 94 A CB -0.603 18.449 19.000 0.087 0.000 1.144 94 A HN 0.668 nan 8.150 nan 0.000 0.540 95 V N -0.575 119.482 119.914 0.238 0.000 3.113 95 V HA 0.972 5.103 4.120 0.018 0.000 0.316 95 V C 0.098 176.312 176.094 0.200 0.000 1.125 95 V CA -0.636 61.795 62.300 0.219 0.000 1.026 95 V CB 1.630 33.547 31.823 0.156 0.000 1.080 95 V HN 1.434 nan 8.190 nan 0.000 0.444 96 A N 1.526 124.438 122.820 0.154 0.000 2.285 96 A HA 0.812 5.143 4.320 0.018 0.000 0.310 96 A C -0.643 176.926 177.584 -0.025 0.000 1.266 96 A CA -0.560 51.512 52.037 0.058 0.000 0.832 96 A CB 0.948 20.026 19.000 0.131 0.000 1.163 96 A HN 1.195 nan 8.150 nan 0.000 0.499 97 V N 3.066 122.928 119.914 -0.088 0.000 2.547 97 V HA 0.709 4.840 4.120 0.018 0.000 0.299 97 V C 0.327 176.416 176.094 -0.008 0.000 1.040 97 V CA -0.424 61.859 62.300 -0.030 0.000 0.913 97 V CB 1.249 33.043 31.823 -0.048 0.000 0.992 97 V HN 1.104 nan 8.190 nan 0.000 0.449 98 V N 1.299 121.244 119.914 0.051 0.000 3.102 98 V HA 0.709 4.840 4.120 0.018 0.000 0.312 98 V C -0.702 175.436 176.094 0.073 0.000 1.135 98 V CA -1.135 61.191 62.300 0.043 0.000 1.022 98 V CB 2.190 33.967 31.823 -0.077 0.000 1.056 98 V HN 0.793 nan 8.190 nan 0.000 0.436 99 K N 1.217 121.586 120.400 -0.052 0.000 2.098 99 K HA 0.519 4.850 4.320 0.018 0.000 0.258 99 K C -0.656 175.802 176.600 -0.236 0.000 0.973 99 K CA -0.781 55.348 56.287 -0.262 0.000 0.898 99 K CB 1.535 33.856 32.500 -0.298 0.000 1.057 99 K HN 0.656 nan 8.250 nan 0.000 0.447 100 K N 0.272 120.515 120.400 -0.260 0.000 2.270 100 K HA 0.236 4.566 4.320 0.018 0.000 0.276 100 K C 0.731 177.232 176.600 -0.166 0.000 1.023 100 K CA 0.093 56.268 56.287 -0.186 0.000 0.955 100 K CB 1.005 33.413 32.500 -0.153 0.000 0.975 100 K HN 0.956 nan 8.250 nan 0.000 0.471 101 G N 1.228 109.943 108.800 -0.142 0.000 3.211 101 G HA2 -0.099 3.872 3.960 0.018 0.000 0.202 101 G HA3 -0.099 3.872 3.960 0.018 0.000 0.202 101 G C 0.275 175.119 174.900 -0.093 0.000 1.035 101 G CA -0.287 44.750 45.100 -0.106 0.000 0.846 101 G HN 0.826 nan 8.290 nan 0.000 0.464 102 G N -0.288 108.428 108.800 -0.139 0.000 2.597 102 G HA2 0.581 4.552 3.960 0.018 0.000 0.317 102 G HA3 0.581 4.552 3.960 0.018 0.000 0.317 102 G C -0.696 174.072 174.900 -0.220 0.000 1.230 102 G CA 0.168 45.187 45.100 -0.134 0.000 0.996 102 G HN 0.839 nan 8.290 nan 0.000 0.490 103 S N 0.051 115.656 115.700 -0.159 0.000 2.620 103 S HA 0.534 5.015 4.470 0.018 0.000 0.244 103 S C -1.341 173.240 174.600 -0.031 0.000 1.192 103 S CA -0.512 57.604 58.200 -0.140 0.000 1.148 103 S CB 0.146 63.312 63.200 -0.055 0.000 1.106 103 S HN 0.758 nan 8.310 nan 0.000 0.474 104 F N 0.099 120.045 119.950 -0.007 0.000 2.615 104 F HA 0.732 5.269 4.527 0.018 0.000 0.312 104 F C -0.709 175.092 175.800 0.001 0.000 1.119 104 F CA -0.968 57.030 58.000 -0.004 0.000 0.979 104 F CB 0.881 39.877 39.000 -0.006 0.000 1.266 104 F HN 0.133 nan 8.300 nan 0.000 0.444 105 Q N 1.910 121.888 119.800 0.297 0.000 2.427 105 Q HA 0.381 4.732 4.340 0.018 0.000 0.232 105 Q C 0.820 176.959 176.000 0.232 0.000 1.018 105 Q CA -0.931 54.989 55.803 0.195 0.000 0.965 105 Q CB 1.932 30.737 28.738 0.112 0.000 1.232 105 Q HN 0.984 nan 8.270 nan 0.000 0.510 106 L N 1.581 122.900 121.223 0.161 0.000 2.349 106 L HA -0.197 4.154 4.340 0.018 0.000 0.220 106 L C 1.220 178.079 176.870 -0.018 0.000 1.130 106 L CA 2.109 57.029 54.840 0.134 0.000 0.791 106 L CB -0.519 41.630 42.059 0.150 0.000 0.918 106 L HN 0.726 nan 8.230 nan 0.000 0.444 107 N N -2.232 116.451 118.700 -0.027 0.000 2.353 107 N HA -0.031 4.720 4.740 0.018 0.000 0.185 107 N C 0.621 175.990 175.510 -0.235 0.000 1.098 107 N CA 0.165 53.083 53.050 -0.221 0.000 0.872 107 N CB 0.012 38.578 38.487 0.130 0.000 0.970 107 N HN 0.361 nan 8.380 nan 0.000 0.467 108 E N 0.471 120.617 120.200 -0.090 0.000 3.105 108 E HA 0.247 4.608 4.350 0.018 0.000 0.219 108 E C 0.163 176.668 176.600 -0.158 0.000 1.064 108 E CA -0.155 56.205 56.400 -0.068 0.000 1.342 108 E CB 0.403 30.133 29.700 0.051 0.000 1.295 108 E HN 0.391 nan 8.360 nan 0.000 0.438 109 L N 0.650 121.767 121.223 -0.177 0.000 2.664 109 L HA 0.127 4.478 4.340 0.018 0.000 0.233 109 L C 0.965 177.612 176.870 -0.371 0.000 1.113 109 L CA -0.062 54.675 54.840 -0.171 0.000 0.896 109 L CB -0.011 42.147 42.059 0.165 0.000 1.163 109 L HN 0.299 nan 8.230 nan 0.000 0.497 110 Q N 0.672 120.123 119.800 -0.582 0.000 2.349 110 Q HA 0.198 4.549 4.340 0.018 0.000 0.287 110 Q C 1.027 176.645 176.000 -0.637 0.000 1.044 110 Q CA 0.653 55.706 55.803 -1.250 0.000 0.918 110 Q CB 0.443 28.582 28.738 -0.997 0.000 1.242 110 Q HN 0.243 nan 8.270 nan 0.000 0.405 111 G N 1.544 109.985 108.800 -0.598 0.000 2.168 111 G HA2 -0.258 3.713 3.960 0.018 0.000 0.257 111 G HA3 -0.258 3.713 3.960 0.018 0.000 0.257 111 G C -0.400 174.420 174.900 -0.132 0.000 0.997 111 G CA 0.414 45.366 45.100 -0.247 0.000 0.708 111 G HN 0.448 nan 8.290 nan 0.000 0.520 112 L N -0.663 120.518 121.223 -0.071 0.000 2.416 112 L HA 0.715 5.065 4.340 0.018 0.000 0.263 112 L C 0.715 177.629 176.870 0.074 0.000 1.065 112 L CA -0.652 54.152 54.840 -0.059 0.000 0.798 112 L CB 0.958 42.870 42.059 -0.244 0.000 1.267 112 L HN 0.125 nan 8.230 nan 0.000 0.467 113 K N -0.065 120.322 120.400 -0.021 0.000 2.206 113 K HA 0.582 4.913 4.320 0.018 0.000 0.264 113 K C -0.855 175.654 176.600 -0.152 0.000 0.967 113 K CA -0.421 55.843 56.287 -0.039 0.000 0.844 113 K CB 1.585 34.077 32.500 -0.013 0.000 1.099 113 K HN 0.668 nan 8.250 nan 0.000 0.441 114 S N 0.755 116.299 115.700 -0.261 0.000 2.566 114 S HA 0.543 5.024 4.470 0.018 0.000 0.298 114 S C -0.554 174.030 174.600 -0.027 0.000 1.083 114 S CA -0.819 57.205 58.200 -0.294 0.000 0.978 114 S CB 1.068 63.847 63.200 -0.701 0.000 1.073 114 S HN 0.604 nan 8.310 nan 0.000 0.491 115 c N 3.598 122.161 118.600 -0.061 0.000 2.301 115 c HA 0.634 5.215 4.570 0.018 0.000 0.323 115 c C -0.106 174.054 174.090 0.115 0.000 1.265 115 c CA -0.599 55.759 56.329 0.049 0.000 1.503 115 c CB -0.782 41.662 42.510 -0.109 0.000 2.195 115 c HN 0.909 nan 8.230 nan 0.000 0.477 116 H N 1.013 120.194 119.070 0.185 0.000 2.569 116 H HA 0.274 4.841 4.556 0.018 0.000 0.357 116 H C 0.901 176.330 175.328 0.169 0.000 1.153 116 H CA -0.162 56.053 56.048 0.278 0.000 1.193 116 H CB 2.096 32.077 29.762 0.364 0.000 1.602 116 H HN 0.687 nan 8.280 nan 0.000 0.523 117 T N -0.204 114.490 114.554 0.233 0.000 2.951 117 T HA 0.192 4.553 4.350 0.018 0.000 0.268 117 T C 0.973 175.687 174.700 0.022 0.000 1.073 117 T CA 0.522 62.617 62.100 -0.010 0.000 1.134 117 T CB 0.261 69.010 68.868 -0.198 0.000 0.884 117 T HN 0.803 nan 8.240 nan 0.000 0.479 118 G N 0.376 109.328 108.800 0.254 0.000 2.384 118 G HA2 0.411 4.382 3.960 0.018 0.000 0.300 118 G HA3 0.411 4.382 3.960 0.018 0.000 0.300 118 G C -1.717 173.446 174.900 0.438 0.000 1.582 118 G CA -0.984 44.374 45.100 0.430 0.000 0.875 118 G HN 0.394 nan 8.290 nan 0.000 0.628 119 L N 1.106 122.504 121.223 0.291 0.000 2.453 119 L HA 0.593 4.944 4.340 0.018 0.000 0.272 119 L C 1.540 178.358 176.870 -0.087 0.000 1.182 119 L CA 0.889 55.555 54.840 -0.290 0.000 0.858 119 L CB 0.123 41.932 42.059 -0.418 0.000 1.120 119 L HN 0.880 nan 8.230 nan 0.000 0.474 120 R N 1.074 121.468 120.500 -0.177 0.000 3.963 120 R HA -0.161 4.189 4.340 0.018 0.000 0.394 120 R C -0.247 176.156 176.300 0.171 0.000 1.131 120 R CA 0.883 56.991 56.100 0.013 0.000 1.059 120 R CB -1.312 28.800 30.300 -0.314 0.000 1.614 120 R HN 0.596 nan 8.270 nan 0.000 0.546 121 R N 0.064 120.799 120.500 0.392 0.000 2.459 121 R HA 0.224 4.575 4.340 0.018 0.000 0.281 121 R C 1.078 177.621 176.300 0.405 0.000 1.050 121 R CA -0.022 56.337 56.100 0.431 0.000 1.055 121 R CB 0.839 31.368 30.300 0.382 0.000 1.045 121 R HN 0.005 nan 8.270 nan 0.000 0.495 122 T N 1.779 116.583 114.554 0.417 0.000 2.545 122 T HA -0.214 4.147 4.350 0.018 0.000 0.261 122 T C 1.760 176.625 174.700 0.275 0.000 1.097 122 T CA 2.031 64.351 62.100 0.366 0.000 1.189 122 T CB -0.187 68.853 68.868 0.286 0.000 0.863 122 T HN 0.753 nan 8.240 nan 0.000 0.405 123 A N 0.823 123.850 122.820 0.345 0.000 2.014 123 A HA 0.271 4.602 4.320 0.018 0.000 0.218 123 A C 2.483 180.232 177.584 0.276 0.000 1.163 123 A CA 1.569 53.792 52.037 0.310 0.000 0.652 123 A CB -0.978 18.302 19.000 0.465 0.000 0.808 123 A HN 0.541 nan 8.150 nan 0.000 0.449 124 G N -2.509 106.467 108.800 0.294 0.000 2.453 124 G HA2 -0.002 3.969 3.960 0.018 0.000 0.215 124 G HA3 -0.002 3.969 3.960 0.018 0.000 0.215 124 G C 1.280 176.445 174.900 0.441 0.000 1.147 124 G CA 0.844 46.139 45.100 0.324 0.000 0.802 124 G HN 0.598 nan 8.290 nan 0.000 0.535 125 W N -0.058 121.333 121.300 0.152 0.000 4.712 125 W HA 0.044 4.715 4.660 0.018 0.000 0.191 125 W C 1.642 178.185 176.519 0.040 0.000 1.193 125 W CA 0.239 57.651 57.345 0.111 0.000 2.258 125 W CB -0.272 29.255 29.460 0.113 0.000 0.953 125 W HN 0.057 nan 8.180 nan 0.000 0.923 126 N N 1.518 120.325 118.700 0.179 0.000 2.049 126 N HA -0.218 4.533 4.740 0.018 0.000 0.198 126 N C 1.534 177.027 175.510 -0.029 0.000 1.030 126 N CA 2.573 55.649 53.050 0.043 0.000 0.870 126 N CB -1.134 37.501 38.487 0.246 0.000 1.045 126 N HN 0.030 nan 8.380 nan 0.000 0.434 127 V N 2.449 122.389 119.914 0.042 0.000 2.223 127 V HA -0.149 3.982 4.120 0.018 0.000 0.244 127 V C -0.524 175.494 176.094 -0.127 0.000 1.045 127 V CA 2.090 64.384 62.300 -0.010 0.000 1.000 127 V CB -1.535 30.294 31.823 0.011 0.000 0.635 127 V HN 0.326 nan 8.190 nan 0.000 0.445 128 P HA -0.123 nan 4.420 nan 0.000 0.217 128 P C 1.771 178.815 177.300 -0.428 0.000 1.150 128 P CA 1.496 64.335 63.100 -0.435 0.000 0.832 128 P CB -0.054 30.987 31.700 -1.098 0.000 0.787 129 I N 0.363 120.604 120.570 -0.547 0.000 2.315 129 I HA -0.080 4.101 4.170 0.018 0.000 0.248 129 I C 2.715 178.607 176.117 -0.374 0.000 1.117 129 I CA 1.543 62.482 61.300 -0.602 0.000 1.404 129 I CB -2.253 35.071 38.000 -1.127 0.000 1.071 129 I HN 0.010 nan 8.210 nan 0.000 0.419 130 G N 0.421 109.051 108.800 -0.282 0.000 2.418 130 G HA2 -0.226 3.745 3.960 0.018 0.000 0.217 130 G HA3 -0.226 3.745 3.960 0.018 0.000 0.217 130 G C 1.657 176.496 174.900 -0.103 0.000 1.158 130 G CA 1.362 46.365 45.100 -0.161 0.000 0.771 130 G HN 0.337 nan 8.290 nan 0.000 0.545 131 T N 1.210 115.717 114.554 -0.077 0.000 2.788 131 T HA -0.015 4.346 4.350 0.018 0.000 0.268 131 T C 2.161 176.892 174.700 0.051 0.000 1.044 131 T CA 0.827 62.926 62.100 -0.001 0.000 1.139 131 T CB -0.119 68.760 68.868 0.019 0.000 0.867 131 T HN 0.174 nan 8.240 nan 0.000 0.454 132 L N 0.256 121.473 121.223 -0.010 0.000 2.607 132 L HA 0.307 4.658 4.340 0.018 0.000 0.228 132 L C 2.443 179.306 176.870 -0.011 0.000 1.123 132 L CA -0.081 54.829 54.840 0.117 0.000 0.890 132 L CB -0.376 41.590 42.059 -0.155 0.000 1.103 132 L HN 0.094 nan 8.230 nan 0.000 0.468 133 R N 1.738 122.166 120.500 -0.121 0.000 2.159 133 R HA -0.211 4.140 4.340 0.018 0.000 0.252 133 R C -0.738 175.467 176.300 -0.158 0.000 1.144 133 R CA 2.094 58.113 56.100 -0.135 0.000 0.961 133 R CB -1.139 29.110 30.300 -0.086 0.000 0.877 133 R HN 0.213 nan 8.270 nan 0.000 0.444 134 P HA -0.091 nan 4.420 nan 0.000 0.236 134 P C -0.273 176.691 177.300 -0.561 0.000 1.172 134 P CA 1.190 64.024 63.100 -0.442 0.000 0.759 134 P CB -0.003 31.305 31.700 -0.653 0.000 0.843 135 F N -3.546 116.289 119.950 -0.192 0.000 2.798 135 F HA 0.244 4.782 4.527 0.018 0.000 0.328 135 F C 1.598 177.239 175.800 -0.266 0.000 1.098 135 F CA -0.103 57.792 58.000 -0.174 0.000 1.172 135 F CB -0.482 38.411 39.000 -0.177 0.000 1.072 135 F HN -0.252 nan 8.300 nan 0.000 0.555 136 L N 0.034 121.157 121.223 -0.167 0.000 2.395 136 L HA 0.034 4.385 4.340 0.018 0.000 0.218 136 L C 0.496 177.401 176.870 0.059 0.000 1.130 136 L CA 0.523 55.265 54.840 -0.164 0.000 0.826 136 L CB -0.533 41.401 42.059 -0.208 0.000 0.941 136 L HN 0.262 nan 8.230 nan 0.000 0.451 137 N N -0.512 118.230 118.700 0.069 0.000 2.725 137 N HA -0.235 4.516 4.740 0.018 0.000 0.251 137 N C -0.557 175.047 175.510 0.157 0.000 1.031 137 N CA 0.478 53.582 53.050 0.090 0.000 0.720 137 N CB -0.848 37.697 38.487 0.096 0.000 0.930 137 N HN 0.389 nan 8.380 nan 0.000 0.543 138 W N 0.778 122.051 121.300 -0.045 0.000 2.351 138 W HA 0.276 4.946 4.660 0.018 0.000 0.311 138 W C 1.331 177.833 176.519 -0.028 0.000 1.168 138 W CA -0.109 57.218 57.345 -0.031 0.000 1.200 138 W CB 0.755 30.189 29.460 -0.044 0.000 1.221 138 W HN -0.077 nan 8.180 nan 0.000 0.519 139 T N 4.520 118.862 114.554 -0.353 0.000 3.055 139 T HA 0.258 4.619 4.350 0.018 0.000 0.265 139 T C 0.733 174.937 174.700 -0.827 0.000 1.111 139 T CA 1.587 63.421 62.100 -0.444 0.000 1.118 139 T CB -0.718 68.039 68.868 -0.185 0.000 0.909 139 T HN 0.960 nan 8.240 nan 0.000 0.501 140 G N 1.762 109.417 108.800 -1.907 0.000 2.685 140 G HA2 -0.096 3.874 3.960 0.018 0.000 0.387 140 G HA3 -0.096 3.874 3.960 0.018 0.000 0.387 140 G C -2.984 171.396 174.900 -0.866 0.000 1.324 140 G CA -1.050 42.829 45.100 -2.035 0.000 0.878 140 G HN 0.146 nan 8.290 nan 0.000 0.527 141 P HA 0.255 nan 4.420 nan 0.000 0.267 141 P C -1.784 175.484 177.300 -0.054 0.000 1.200 141 P CA -0.593 62.505 63.100 -0.003 0.000 0.772 141 P CB 0.045 31.788 31.700 0.071 0.000 0.855 142 P HA 0.079 nan 4.420 nan 0.000 0.257 142 P C -0.115 177.307 177.300 0.203 0.000 1.325 142 P CA 0.233 63.400 63.100 0.111 0.000 0.850 142 P CB -0.024 31.721 31.700 0.074 0.000 1.324 143 E N 1.429 121.791 120.200 0.270 0.000 2.194 143 E HA 0.288 4.649 4.350 0.018 0.000 0.284 143 E C -2.344 174.653 176.600 0.662 0.000 1.035 143 E CA -2.640 54.000 56.400 0.400 0.000 0.836 143 E CB 0.335 30.285 29.700 0.418 0.000 1.070 143 E HN 0.057 nan 8.360 nan 0.000 0.401 144 P HA -0.105 nan 4.420 nan 0.000 0.267 144 P C 0.458 177.614 177.300 -0.241 0.000 1.201 144 P CA 0.097 63.272 63.100 0.124 0.000 0.775 144 P CB 0.712 32.470 31.700 0.096 0.000 0.854 145 I N 0.997 121.139 120.570 -0.713 0.000 2.614 145 I HA -0.256 3.925 4.170 0.018 0.000 0.258 145 I C 1.657 177.441 176.117 -0.555 0.000 1.189 145 I CA 1.461 62.017 61.300 -1.239 0.000 1.462 145 I CB -0.029 37.180 38.000 -1.319 0.000 1.092 145 I HN 0.241 nan 8.210 nan 0.000 0.442 146 E N 1.192 121.150 120.200 -0.403 0.000 2.070 146 E HA -0.254 4.107 4.350 0.018 0.000 0.197 146 E C 2.257 178.694 176.600 -0.272 0.000 1.004 146 E CA 1.732 57.858 56.400 -0.456 0.000 0.805 146 E CB -0.526 28.415 29.700 -1.265 0.000 0.744 146 E HN 0.616 nan 8.360 nan 0.000 0.451 147 A N 0.879 123.637 122.820 -0.104 0.000 1.940 147 A HA -0.147 4.184 4.320 0.018 0.000 0.219 147 A C 2.361 180.027 177.584 0.137 0.000 1.176 147 A CA 2.031 54.196 52.037 0.213 0.000 0.631 147 A CB -0.878 18.325 19.000 0.338 0.000 0.814 147 A HN 0.296 nan 8.150 nan 0.000 0.446 148 A N -0.626 122.210 122.820 0.026 0.000 1.898 148 A HA 0.024 4.355 4.320 0.018 0.000 0.216 148 A C 2.357 179.973 177.584 0.054 0.000 1.181 148 A CA 1.789 53.859 52.037 0.055 0.000 0.620 148 A CB -1.040 17.947 19.000 -0.022 0.000 0.819 148 A HN 1.079 nan 8.150 nan 0.000 0.442 149 V N -0.507 119.413 119.914 0.010 0.000 2.548 149 V HA -0.026 4.105 4.120 0.018 0.000 0.249 149 V C 2.498 178.772 176.094 0.301 0.000 1.055 149 V CA 2.131 64.511 62.300 0.133 0.000 1.065 149 V CB -0.705 31.179 31.823 0.101 0.000 0.681 149 V HN 0.549 nan 8.190 nan 0.000 0.462 150 A N 0.425 123.387 122.820 0.237 0.000 2.019 150 A HA -0.127 4.204 4.320 0.018 0.000 0.219 150 A C 2.320 180.037 177.584 0.222 0.000 1.164 150 A CA 1.721 53.907 52.037 0.249 0.000 0.644 150 A CB -0.453 18.700 19.000 0.255 0.000 0.805 150 A HN 0.655 nan 8.150 nan 0.000 0.449 151 R N -2.486 118.136 120.500 0.203 0.000 2.140 151 R HA 0.105 4.456 4.340 0.018 0.000 0.213 151 R C 1.925 178.311 176.300 0.143 0.000 1.059 151 R CA 0.944 57.141 56.100 0.163 0.000 1.000 151 R CB -0.392 30.002 30.300 0.157 0.000 0.910 151 R HN 0.532 nan 8.270 nan 0.000 0.455 152 F N 1.230 121.172 119.950 -0.013 0.000 2.084 152 F HA 0.003 4.541 4.527 0.018 0.000 0.296 152 F C 0.368 176.071 175.800 -0.162 0.000 1.111 152 F CA 0.934 58.843 58.000 -0.152 0.000 1.224 152 F CB 0.030 38.843 39.000 -0.312 0.000 0.991 152 F HN -0.271 nan 8.300 nan 0.000 0.471 153 F N -0.273 119.688 119.950 0.018 0.000 2.399 153 F HA 0.298 4.835 4.527 0.018 0.000 0.328 153 F C 1.617 177.406 175.800 -0.019 0.000 1.084 153 F CA -0.445 57.513 58.000 -0.069 0.000 1.053 153 F CB 0.805 39.873 39.000 0.113 0.000 1.209 153 F HN -0.279 nan 8.300 nan 0.000 0.502 154 S N 0.805 116.610 115.700 0.175 0.000 2.348 154 S HA 0.160 4.641 4.470 0.018 0.000 0.221 154 S C 0.562 175.232 174.600 0.117 0.000 1.033 154 S CA 1.142 59.399 58.200 0.096 0.000 1.010 154 S CB -0.208 63.020 63.200 0.047 0.000 0.891 154 S HN 0.734 nan 8.310 nan 0.000 0.442 155 A N -0.118 122.777 122.820 0.125 0.000 2.594 155 A HA 0.757 5.088 4.320 0.018 0.000 0.295 155 A C -0.823 176.818 177.584 0.095 0.000 1.071 155 A CA -0.613 51.489 52.037 0.108 0.000 0.685 155 A CB 1.531 20.578 19.000 0.078 0.000 1.285 155 A HN 0.187 nan 8.150 nan 0.000 0.405 156 S N -1.030 114.726 115.700 0.094 0.000 2.615 156 S HA 0.604 5.085 4.470 0.018 0.000 0.269 156 S C -1.290 173.374 174.600 0.107 0.000 1.161 156 S CA -0.435 57.809 58.200 0.074 0.000 0.817 156 S CB 1.414 64.644 63.200 0.051 0.000 1.131 156 S HN 1.637 nan 8.310 nan 0.000 0.467 157 c N 2.394 121.080 118.600 0.143 0.000 2.298 157 c HA 0.833 5.414 4.570 0.018 0.000 0.323 157 c C -0.881 173.313 174.090 0.174 0.000 1.284 157 c CA -0.098 56.335 56.329 0.175 0.000 1.577 157 c CB -0.956 41.701 42.510 0.244 0.000 2.249 157 c HN 0.624 nan 8.230 nan 0.000 0.497 158 V N 8.521 128.502 119.914 0.111 0.000 2.454 158 V HA 0.309 4.440 4.120 0.018 0.000 0.267 158 V C -2.277 173.871 176.094 0.090 0.000 0.993 158 V CA -1.074 61.261 62.300 0.059 0.000 0.836 158 V CB 1.081 32.801 31.823 -0.171 0.000 1.055 158 V HN 0.745 nan 8.190 nan 0.000 0.452 159 P HA 0.216 nan 4.420 nan 0.000 0.265 159 P C 1.207 178.713 177.300 0.344 0.000 1.187 159 P CA 1.712 64.962 63.100 0.251 0.000 0.766 159 P CB 0.786 32.691 31.700 0.342 0.000 0.820 160 G N 1.325 110.285 108.800 0.267 0.000 2.253 160 G HA2 -0.235 3.736 3.960 0.018 0.000 0.251 160 G HA3 -0.235 3.736 3.960 0.018 0.000 0.251 160 G C 0.549 175.465 174.900 0.027 0.000 0.998 160 G CA 0.119 45.322 45.100 0.173 0.000 0.621 160 G HN 0.858 nan 8.290 nan 0.000 0.524 161 A N 0.271 123.088 122.820 -0.006 0.000 2.429 161 A HA 0.427 4.758 4.320 0.018 0.000 0.242 161 A C 0.537 178.180 177.584 0.098 0.000 1.088 161 A CA 0.723 52.746 52.037 -0.024 0.000 0.784 161 A CB 0.168 19.119 19.000 -0.081 0.000 1.038 161 A HN 0.474 nan 8.150 nan 0.000 0.501 162 D N 0.693 121.244 120.400 0.250 0.000 2.344 162 D HA 0.063 4.714 4.640 0.018 0.000 0.253 162 D C 1.202 177.576 176.300 0.124 0.000 1.255 162 D CA -0.068 54.038 54.000 0.178 0.000 0.894 162 D CB 0.609 41.503 40.800 0.156 0.000 1.067 162 D HN 0.588 nan 8.370 nan 0.000 0.492 163 K N 2.485 122.922 120.400 0.061 0.000 2.211 163 K HA -0.071 4.260 4.320 0.018 0.000 0.203 163 K C 1.742 178.337 176.600 -0.009 0.000 1.050 163 K CA 0.838 57.151 56.287 0.043 0.000 0.945 163 K CB -0.110 32.410 32.500 0.033 0.000 0.732 163 K HN 0.317 nan 8.250 nan 0.000 0.451 164 G N 2.509 111.281 108.800 -0.047 0.000 2.453 164 G HA2 -0.316 3.655 3.960 0.018 0.000 0.215 164 G HA3 -0.316 3.655 3.960 0.018 0.000 0.215 164 G C 1.590 176.389 174.900 -0.167 0.000 1.201 164 G CA 0.960 46.009 45.100 -0.085 0.000 0.784 164 G HN 0.605 nan 8.290 nan 0.000 0.545 165 Q N -0.883 118.720 119.800 -0.329 0.000 2.269 165 Q HA 0.170 4.521 4.340 0.018 0.000 0.201 165 Q C 0.077 175.619 176.000 -0.764 0.000 0.946 165 Q CA 0.481 55.895 55.803 -0.648 0.000 0.877 165 Q CB 0.096 28.238 28.738 -0.993 0.000 0.963 165 Q HN 0.467 nan 8.270 nan 0.000 0.472 166 F N 0.527 120.487 119.950 0.017 0.000 2.523 166 F HA 0.415 4.954 4.527 0.019 0.000 0.322 166 F C -2.172 173.645 175.800 0.029 0.000 1.361 166 F CA -2.779 55.237 58.000 0.028 0.000 1.151 166 F CB 1.367 40.377 39.000 0.017 0.000 1.391 166 F HN -0.120 nan 8.300 nan 0.000 0.566 167 P HA -0.188 nan 4.420 nan 0.000 0.215 167 P C 1.501 178.869 177.300 0.113 0.000 1.153 167 P CA 1.522 64.674 63.100 0.087 0.000 0.853 167 P CB 0.244 31.973 31.700 0.049 0.000 0.788 168 N N -0.627 118.155 118.700 0.137 0.000 2.205 168 N HA -0.125 4.626 4.740 0.018 0.000 0.186 168 N C 1.545 177.139 175.510 0.139 0.000 1.015 168 N CA 0.555 53.687 53.050 0.136 0.000 0.862 168 N CB -0.279 38.304 38.487 0.159 0.000 0.986 168 N HN 0.081 nan 8.380 nan 0.000 0.429 169 L N -0.427 120.887 121.223 0.152 0.000 2.240 169 L HA -0.079 4.272 4.340 0.018 0.000 0.211 169 L C 1.740 178.665 176.870 0.092 0.000 1.106 169 L CA 0.551 55.460 54.840 0.115 0.000 0.793 169 L CB 0.010 42.131 42.059 0.104 0.000 0.927 169 L HN 0.379 nan 8.230 nan 0.000 0.446 170 c N -1.559 117.102 118.600 0.101 0.000 2.926 170 c HA 0.090 4.670 4.570 0.018 0.000 0.272 170 c C 2.555 176.700 174.090 0.092 0.000 1.249 170 c CA -0.594 55.789 56.329 0.091 0.000 1.691 170 c CB -0.207 42.350 42.510 0.079 0.000 1.983 170 c HN 0.426 nan 8.230 nan 0.000 0.615 171 R N 1.780 122.336 120.500 0.093 0.000 2.196 171 R HA -0.190 4.160 4.340 0.018 0.000 0.234 171 R C 1.689 178.047 176.300 0.096 0.000 1.113 171 R CA 2.031 58.182 56.100 0.086 0.000 0.899 171 R CB -0.701 29.651 30.300 0.086 0.000 0.863 171 R HN 0.477 nan 8.270 nan 0.000 0.430 172 L N 0.293 121.588 121.223 0.119 0.000 2.549 172 L HA -0.004 4.347 4.340 0.018 0.000 0.229 172 L C 0.555 177.568 176.870 0.238 0.000 1.158 172 L CA -0.313 54.625 54.840 0.163 0.000 0.842 172 L CB -0.404 41.742 42.059 0.145 0.000 0.952 172 L HN 0.281 nan 8.230 nan 0.000 0.452 173 c N 0.823 119.535 118.600 0.186 0.000 2.657 173 c HA 0.155 4.736 4.570 0.018 0.000 0.420 173 c C 1.955 176.046 174.090 0.002 0.000 1.323 173 c CA 0.076 56.505 56.329 0.167 0.000 1.894 173 c CB 0.629 43.214 42.510 0.124 0.000 2.681 173 c HN 0.554 nan 8.230 nan 0.000 0.613 174 A N 2.871 125.545 122.820 -0.244 0.000 2.132 174 A HA 0.353 4.684 4.320 0.018 0.000 0.213 174 A C 1.398 178.854 177.584 -0.213 0.000 1.154 174 A CA 0.737 52.549 52.037 -0.376 0.000 0.753 174 A CB -0.650 17.821 19.000 -0.882 0.000 0.826 174 A HN 1.101 nan 8.150 nan 0.000 0.469 175 G N 0.589 109.304 108.800 -0.142 0.000 2.568 175 G HA2 0.312 4.283 3.960 0.018 0.000 0.231 175 G HA3 0.312 4.283 3.960 0.018 0.000 0.231 175 G C 0.269 175.129 174.900 -0.067 0.000 1.261 175 G CA 0.714 45.761 45.100 -0.088 0.000 0.855 175 G HN 0.615 nan 8.290 nan 0.000 0.576 176 T N -0.379 114.141 114.554 -0.055 0.000 2.758 176 T HA 0.674 5.035 4.350 0.018 0.000 0.285 176 T C 0.925 175.607 174.700 -0.030 0.000 0.981 176 T CA 0.445 62.521 62.100 -0.041 0.000 0.965 176 T CB 1.277 70.122 68.868 -0.039 0.000 0.927 176 T HN 2.293 nan 8.240 nan 0.000 0.448 177 G N 3.266 112.053 108.800 -0.022 0.000 2.498 177 G HA2 -0.242 3.729 3.960 0.018 0.000 0.245 177 G HA3 -0.242 3.729 3.960 0.018 0.000 0.245 177 G C 0.459 175.349 174.900 -0.017 0.000 1.204 177 G CA 0.035 45.125 45.100 -0.018 0.000 0.933 177 G HN 0.712 nan 8.290 nan 0.000 0.574 178 E N 1.183 121.373 120.200 -0.017 0.000 2.516 178 E HA -0.002 4.359 4.350 0.018 0.000 0.199 178 E C 1.668 178.256 176.600 -0.020 0.000 1.069 178 E CA 0.374 56.764 56.400 -0.015 0.000 0.876 178 E CB -0.084 29.608 29.700 -0.014 0.000 0.843 178 E HN 0.337 nan 8.360 nan 0.000 0.530 179 N N 0.991 119.675 118.700 -0.027 0.000 2.422 179 N HA -0.032 4.719 4.740 0.018 0.000 0.181 179 N C 0.251 175.740 175.510 -0.035 0.000 1.080 179 N CA 0.342 53.370 53.050 -0.038 0.000 0.893 179 N CB 0.206 38.666 38.487 -0.045 0.000 0.973 179 N HN 0.010 nan 8.380 nan 0.000 0.456 180 K N 0.395 120.781 120.400 -0.023 0.000 2.402 180 K HA 0.041 4.371 4.320 0.018 0.000 0.285 180 K C 0.250 176.854 176.600 0.006 0.000 1.054 180 K CA 0.155 56.433 56.287 -0.014 0.000 1.001 180 K CB 0.125 32.621 32.500 -0.007 0.000 0.946 180 K HN 0.187 nan 8.250 nan 0.000 0.473 181 c N 2.730 121.342 118.600 0.020 0.000 4.657 181 c HA -0.181 4.400 4.570 0.018 0.000 0.259 181 c C 0.662 174.773 174.090 0.034 0.000 1.235 181 c CA 0.178 56.536 56.329 0.048 0.000 1.733 181 c CB -2.282 40.261 42.510 0.055 0.000 1.495 181 c HN 0.957 nan 8.230 nan 0.000 0.704 182 A N -0.260 122.549 122.820 -0.019 0.000 2.386 182 A HA 0.510 4.841 4.320 0.018 0.000 0.246 182 A C -0.223 177.286 177.584 -0.125 0.000 1.089 182 A CA 0.387 52.389 52.037 -0.058 0.000 0.790 182 A CB 0.002 18.933 19.000 -0.115 0.000 1.042 182 A HN 1.087 nan 8.150 nan 0.000 0.497 183 F N 2.050 121.813 119.950 -0.312 0.000 2.508 183 F HA 0.449 4.987 4.527 0.018 0.000 0.329 183 F C 0.723 175.972 175.800 -0.920 0.000 1.198 183 F CA 0.807 58.506 58.000 -0.501 0.000 1.268 183 F CB -0.194 38.695 39.000 -0.185 0.000 1.584 183 F HN 0.751 nan 8.300 nan 0.000 0.570 184 S N -0.698 114.151 115.700 -1.418 0.000 2.656 184 S HA 0.209 4.690 4.470 0.018 0.000 0.265 184 S C 0.410 174.587 174.600 -0.706 0.000 1.132 184 S CA -0.402 57.184 58.200 -1.023 0.000 0.819 184 S CB 0.851 63.828 63.200 -0.373 0.000 1.119 184 S HN -0.050 nan 8.310 nan 0.000 0.476 185 S N 0.768 116.332 115.700 -0.227 0.000 2.474 185 S HA -0.073 4.408 4.470 0.018 0.000 0.235 185 S C 1.736 176.320 174.600 -0.026 0.000 0.997 185 S CA 0.963 59.163 58.200 -0.001 0.000 0.949 185 S CB -0.416 62.806 63.200 0.038 0.000 0.766 185 S HN 0.565 nan 8.310 nan 0.000 0.517 186 Q N 1.193 120.942 119.800 -0.085 0.000 2.096 186 Q HA -0.032 4.319 4.340 0.018 0.000 0.204 186 Q C 1.041 177.002 176.000 -0.064 0.000 0.982 186 Q CA 1.074 56.837 55.803 -0.068 0.000 0.850 186 Q CB -0.442 28.249 28.738 -0.077 0.000 0.901 186 Q HN 0.523 nan 8.270 nan 0.000 0.422 187 E N 2.032 122.180 120.200 -0.088 0.000 2.052 187 E HA 0.055 4.416 4.350 0.018 0.000 0.283 187 E C -1.813 174.818 176.600 0.051 0.000 1.071 187 E CA -2.028 54.349 56.400 -0.038 0.000 0.851 187 E CB 0.963 30.643 29.700 -0.034 0.000 1.066 187 E HN -0.056 nan 8.360 nan 0.000 0.396 188 P HA -0.177 nan 4.420 nan 0.000 0.221 188 P C 0.075 177.500 177.300 0.209 0.000 1.145 188 P CA 1.029 64.142 63.100 0.022 0.000 0.795 188 P CB 0.112 31.714 31.700 -0.163 0.000 0.775 189 Y N -1.659 118.697 120.300 0.093 0.000 2.532 189 Y HA 0.273 4.834 4.550 0.018 0.000 0.283 189 Y C 0.855 176.828 175.900 0.122 0.000 1.181 189 Y CA -2.130 56.023 58.100 0.088 0.000 1.256 189 Y CB -1.128 37.376 38.460 0.073 0.000 1.112 189 Y HN -0.143 nan 8.280 nan 0.000 0.521 190 F N 0.404 120.419 119.950 0.108 0.000 2.429 190 F HA 0.438 4.977 4.527 0.019 0.000 0.348 190 F C 1.109 176.875 175.800 -0.057 0.000 1.109 190 F CA 0.227 58.206 58.000 -0.034 0.000 1.232 190 F CB 0.608 39.545 39.000 -0.105 0.000 1.157 190 F HN 0.052 nan 8.300 nan 0.000 0.564 191 S N 3.529 118.555 115.700 -1.123 0.000 3.569 191 S HA -0.311 4.170 4.470 0.018 0.000 0.635 191 S C 0.769 175.119 174.600 -0.417 0.000 2.396 191 S CA 0.666 58.249 58.200 -1.029 0.000 2.612 191 S CB -1.217 61.422 63.200 -0.934 0.000 0.331 191 S HN 0.760 nan 8.310 nan 0.000 1.764 192 Y N 0.903 121.066 120.300 -0.228 0.000 2.145 192 Y HA -0.061 4.501 4.550 0.019 0.000 0.286 192 Y C 2.994 178.868 175.900 -0.044 0.000 1.145 192 Y CA 1.749 59.778 58.100 -0.118 0.000 1.148 192 Y CB -0.997 37.372 38.460 -0.152 0.000 0.981 192 Y HN 0.455 nan 8.280 nan 0.000 0.507 193 S N -0.274 115.515 115.700 0.148 0.000 2.355 193 S HA -0.131 4.350 4.470 0.018 0.000 0.222 193 S C 2.435 177.114 174.600 0.131 0.000 1.031 193 S CA 1.151 59.441 58.200 0.150 0.000 0.993 193 S CB -1.010 62.255 63.200 0.108 0.000 0.859 193 S HN 0.644 nan 8.310 nan 0.000 0.453 194 G N 1.358 110.214 108.800 0.093 0.000 2.440 194 G HA2 -0.128 3.843 3.960 0.018 0.000 0.218 194 G HA3 -0.128 3.843 3.960 0.018 0.000 0.218 194 G C 1.553 176.496 174.900 0.071 0.000 1.154 194 G CA 0.997 46.195 45.100 0.163 0.000 0.767 194 G HN 0.574 nan 8.290 nan 0.000 0.552 195 A N 0.207 123.051 122.820 0.040 0.000 1.940 195 A HA 0.037 4.367 4.320 0.018 0.000 0.219 195 A C 2.151 179.725 177.584 -0.016 0.000 1.176 195 A CA 1.658 53.695 52.037 -0.002 0.000 0.631 195 A CB -0.486 18.546 19.000 0.054 0.000 0.814 195 A HN 0.428 nan 8.150 nan 0.000 0.446 196 F N 0.311 120.190 119.950 -0.119 0.000 2.206 196 F HA 0.033 4.571 4.527 0.019 0.000 0.298 196 F C 2.014 177.721 175.800 -0.155 0.000 1.090 196 F CA 1.625 59.536 58.000 -0.148 0.000 1.323 196 F CB -0.283 38.630 39.000 -0.145 0.000 1.028 196 F HN 0.139 nan 8.300 nan 0.000 0.492 197 K N -0.284 119.938 120.400 -0.298 0.000 2.001 197 K HA -0.231 4.100 4.320 0.018 0.000 0.208 197 K C 2.495 178.841 176.600 -0.423 0.000 1.048 197 K CA 1.532 57.640 56.287 -0.298 0.000 0.932 197 K CB -0.963 31.537 32.500 0.001 0.000 0.715 197 K HN 0.464 nan 8.250 nan 0.000 0.437 198 c N 1.305 119.419 118.600 -0.810 0.000 2.363 198 c HA -0.212 4.369 4.570 0.018 0.000 0.274 198 c C 2.612 176.408 174.090 -0.491 0.000 1.183 198 c CA 1.471 57.065 56.329 -1.224 0.000 1.771 198 c CB -1.077 40.747 42.510 -1.144 0.000 2.059 198 c HN 0.607 nan 8.230 nan 0.000 0.455 199 L N 1.275 122.316 121.223 -0.303 0.000 2.017 199 L HA -0.073 4.278 4.340 0.018 0.000 0.208 199 L C 2.652 179.457 176.870 -0.110 0.000 1.073 199 L CA 2.389 57.145 54.840 -0.140 0.000 0.745 199 L CB -1.037 41.009 42.059 -0.022 0.000 0.894 199 L HN 0.397 nan 8.230 nan 0.000 0.432 200 K N -0.551 119.708 120.400 -0.235 0.000 2.032 200 K HA -0.201 4.130 4.320 0.018 0.000 0.209 200 K C 1.478 178.019 176.600 -0.097 0.000 1.048 200 K CA 1.812 57.987 56.287 -0.187 0.000 0.927 200 K CB -0.233 31.974 32.500 -0.489 0.000 0.712 200 K HN 0.391 nan 8.250 nan 0.000 0.441 201 D N -0.648 119.696 120.400 -0.093 0.000 2.403 201 D HA -0.039 4.612 4.640 0.018 0.000 0.227 201 D C 0.967 177.266 176.300 -0.002 0.000 0.995 201 D CA 1.119 55.112 54.000 -0.012 0.000 0.928 201 D CB 0.001 40.851 40.800 0.083 0.000 0.887 201 D HN 0.558 nan 8.370 nan 0.000 0.529 202 G N 0.031 108.814 108.800 -0.027 0.000 2.148 202 G HA2 -0.347 3.624 3.960 0.018 0.000 0.254 202 G HA3 -0.347 3.624 3.960 0.018 0.000 0.254 202 G C 1.264 176.160 174.900 -0.007 0.000 0.981 202 G CA 0.714 45.805 45.100 -0.014 0.000 0.670 202 G HN 0.518 nan 8.290 nan 0.000 0.528 203 A N -0.422 122.389 122.820 -0.016 0.000 1.898 203 A HA 0.524 4.855 4.320 0.018 0.000 0.216 203 A C 1.771 179.344 177.584 -0.017 0.000 1.181 203 A CA 2.278 54.323 52.037 0.013 0.000 0.620 203 A CB -0.214 18.838 19.000 0.088 0.000 0.819 203 A HN 1.904 nan 8.150 nan 0.000 0.442 204 G N -2.139 106.622 108.800 -0.064 0.000 2.511 204 G HA2 0.463 4.434 3.960 0.018 0.000 0.318 204 G HA3 0.463 4.434 3.960 0.018 0.000 0.318 204 G C -0.481 174.389 174.900 -0.049 0.000 1.210 204 G CA -0.092 44.969 45.100 -0.065 0.000 0.969 204 G HN 0.060 nan 8.290 nan 0.000 0.484 205 D N -1.124 119.253 120.400 -0.039 0.000 2.346 205 D HA 0.041 4.692 4.640 0.018 0.000 0.206 205 D C 0.374 176.717 176.300 0.072 0.000 1.001 205 D CA 0.738 54.764 54.000 0.043 0.000 0.871 205 D CB 1.440 42.254 40.800 0.023 0.000 0.943 205 D HN 0.109 nan 8.370 nan 0.000 0.518 206 V N 0.196 120.052 119.914 -0.096 0.000 2.841 206 V HA 0.666 4.797 4.120 0.018 0.000 0.310 206 V C -1.694 174.141 176.094 -0.431 0.000 1.090 206 V CA -0.722 61.427 62.300 -0.251 0.000 0.930 206 V CB 1.989 33.589 31.823 -0.373 0.000 1.014 206 V HN 0.037 nan 8.190 nan 0.000 0.425 207 A N 5.568 128.157 122.820 -0.385 0.000 2.355 207 A HA 0.881 5.212 4.320 0.018 0.000 0.317 207 A C -1.333 176.024 177.584 -0.378 0.000 1.094 207 A CA -0.384 51.468 52.037 -0.307 0.000 0.764 207 A CB 1.064 20.035 19.000 -0.048 0.000 1.230 207 A HN 0.754 nan 8.150 nan 0.000 0.448 208 F N 3.432 123.336 119.950 -0.076 0.000 2.291 208 F HA 0.504 5.042 4.527 0.018 0.000 0.368 208 F C 0.466 176.297 175.800 0.052 0.000 1.085 208 F CA -0.495 57.481 58.000 -0.040 0.000 1.165 208 F CB 0.289 39.191 39.000 -0.162 0.000 1.429 208 F HN 0.571 nan 8.300 nan 0.000 0.503 209 I N -0.541 120.169 120.570 0.232 0.000 3.567 209 I HA 0.721 4.902 4.170 0.018 0.000 0.302 209 I C -0.496 175.739 176.117 0.198 0.000 1.158 209 I CA -1.856 59.597 61.300 0.257 0.000 1.027 209 I CB 1.905 39.974 38.000 0.114 0.000 1.363 209 I HN 0.263 nan 8.210 nan 0.000 0.480 210 R N 0.597 121.129 120.500 0.052 0.000 2.549 210 R HA 0.317 4.668 4.340 0.018 0.000 0.267 210 R C 0.697 176.876 176.300 -0.202 0.000 1.045 210 R CA -0.321 55.724 56.100 -0.092 0.000 1.115 210 R CB 0.769 30.806 30.300 -0.438 0.000 1.121 210 R HN 0.726 nan 8.270 nan 0.000 0.543 211 E N 1.251 121.321 120.200 -0.216 0.000 2.268 211 E HA -0.174 4.187 4.350 0.018 0.000 0.195 211 E C 1.133 177.521 176.600 -0.353 0.000 0.995 211 E CA 1.777 57.953 56.400 -0.373 0.000 0.836 211 E CB -0.311 28.849 29.700 -0.899 0.000 0.763 211 E HN 0.717 nan 8.360 nan 0.000 0.491 212 S N 0.519 116.001 115.700 -0.364 0.000 2.395 212 S HA -0.081 4.400 4.470 0.018 0.000 0.225 212 S C 2.018 176.453 174.600 -0.276 0.000 1.027 212 S CA 1.092 59.145 58.200 -0.245 0.000 0.965 212 S CB -0.840 62.141 63.200 -0.364 0.000 0.812 212 S HN 0.246 nan 8.310 nan 0.000 0.482 213 T N 2.633 116.932 114.554 -0.425 0.000 2.620 213 T HA -0.181 4.180 4.350 0.018 0.000 0.267 213 T C 1.804 176.134 174.700 -0.616 0.000 1.044 213 T CA 1.748 63.568 62.100 -0.467 0.000 1.161 213 T CB -1.136 67.441 68.868 -0.485 0.000 0.862 213 T HN 0.337 nan 8.240 nan 0.000 0.438 214 V N 0.693 120.069 119.914 -0.897 0.000 2.392 214 V HA -0.138 3.993 4.120 0.018 0.000 0.249 214 V C 1.875 177.632 176.094 -0.560 0.000 1.059 214 V CA 1.731 63.423 62.300 -1.014 0.000 1.051 214 V CB -0.706 30.474 31.823 -1.073 0.000 0.658 214 V HN 0.568 nan 8.190 nan 0.000 0.455 215 F N 0.300 120.086 119.950 -0.274 0.000 2.615 215 F HA 0.166 4.705 4.527 0.020 0.000 0.297 215 F C 2.308 178.021 175.800 -0.145 0.000 1.124 215 F CA 0.943 58.845 58.000 -0.163 0.000 1.451 215 F CB -0.223 38.696 39.000 -0.136 0.000 1.103 215 F HN 0.235 nan 8.300 nan 0.000 0.569 216 E N -0.059 120.118 120.200 -0.038 0.000 2.276 216 E HA -0.069 4.292 4.350 0.018 0.000 0.193 216 E C 0.950 177.543 176.600 -0.011 0.000 0.983 216 E CA 0.757 57.134 56.400 -0.038 0.000 0.861 216 E CB 0.046 29.691 29.700 -0.092 0.000 0.817 216 E HN 0.278 nan 8.360 nan 0.000 0.485 217 D N -0.158 120.239 120.400 -0.004 0.000 2.366 217 D HA 0.048 4.699 4.640 0.018 0.000 0.205 217 D C -0.287 176.072 176.300 0.099 0.000 1.022 217 D CA 0.329 54.385 54.000 0.092 0.000 0.868 217 D CB 0.619 41.568 40.800 0.248 0.000 0.953 217 D HN -0.014 nan 8.370 nan 0.000 0.514 218 L N 0.956 122.216 121.223 0.062 0.000 2.356 218 L HA 0.229 4.580 4.340 0.018 0.000 0.264 218 L C 1.363 178.259 176.870 0.043 0.000 1.029 218 L CA -0.275 54.595 54.840 0.051 0.000 0.897 218 L CB 1.111 43.191 42.059 0.034 0.000 1.256 218 L HN -0.243 nan 8.230 nan 0.000 0.444 219 S N 2.564 118.291 115.700 0.045 0.000 2.414 219 S HA -0.215 4.266 4.470 0.018 0.000 0.225 219 S C 0.697 175.328 174.600 0.050 0.000 1.041 219 S CA 1.511 59.738 58.200 0.044 0.000 1.114 219 S CB -0.157 63.063 63.200 0.034 0.000 1.064 219 S HN 0.813 nan 8.310 nan 0.000 0.420 220 D N 0.228 120.656 120.400 0.046 0.000 2.478 220 D HA -0.020 4.631 4.640 0.018 0.000 0.234 220 D C 1.252 177.588 176.300 0.059 0.000 1.154 220 D CA 0.294 54.322 54.000 0.047 0.000 0.874 220 D CB 0.609 41.435 40.800 0.044 0.000 1.198 220 D HN 0.316 nan 8.370 nan 0.000 0.455 221 E N 2.835 123.071 120.200 0.060 0.000 2.033 221 E HA -0.085 4.276 4.350 0.018 0.000 0.189 221 E C 2.069 178.708 176.600 0.066 0.000 0.979 221 E CA 1.253 57.697 56.400 0.072 0.000 0.802 221 E CB -1.118 28.621 29.700 0.064 0.000 0.763 221 E HN 0.592 nan 8.360 nan 0.000 0.449 222 A N 1.730 124.582 122.820 0.053 0.000 2.125 222 A HA -0.169 4.162 4.320 0.018 0.000 0.219 222 A C 2.077 179.696 177.584 0.060 0.000 1.156 222 A CA 1.338 53.402 52.037 0.046 0.000 0.671 222 A CB -0.313 18.706 19.000 0.032 0.000 0.794 222 A HN 0.047 nan 8.150 nan 0.000 0.459 223 E N 0.694 120.940 120.200 0.077 0.000 2.028 223 E HA -0.117 4.244 4.350 0.018 0.000 0.190 223 E C 2.151 178.870 176.600 0.198 0.000 0.984 223 E CA 0.989 57.458 56.400 0.113 0.000 0.800 223 E CB -0.309 29.447 29.700 0.093 0.000 0.758 223 E HN 0.641 nan 8.360 nan 0.000 0.448 224 R N 0.507 121.092 120.500 0.142 0.000 2.127 224 R HA -0.141 4.210 4.340 0.018 0.000 0.238 224 R C 1.746 178.163 176.300 0.195 0.000 1.134 224 R CA 1.393 57.569 56.100 0.127 0.000 0.975 224 R CB -0.161 30.132 30.300 -0.011 0.000 0.865 224 R HN 0.113 nan 8.270 nan 0.000 0.447 225 D N 0.314 120.785 120.400 0.119 0.000 2.310 225 D HA -0.104 4.547 4.640 0.018 0.000 0.212 225 D C 1.247 177.556 176.300 0.014 0.000 0.965 225 D CA 0.891 54.928 54.000 0.062 0.000 0.879 225 D CB 0.053 40.871 40.800 0.030 0.000 0.921 225 D HN 0.163 nan 8.370 nan 0.000 0.510 226 E N -0.918 119.274 120.200 -0.013 0.000 2.338 226 E HA -0.047 4.314 4.350 0.018 0.000 0.197 226 E C -0.191 176.052 176.600 -0.594 0.000 1.007 226 E CA 0.520 56.714 56.400 -0.344 0.000 0.849 226 E CB 0.044 29.457 29.700 -0.479 0.000 0.774 226 E HN 0.410 nan 8.360 nan 0.000 0.506 227 Y N 0.152 120.432 120.300 -0.033 0.000 2.568 227 Y HA 0.436 4.997 4.550 0.018 0.000 0.327 227 Y C 0.567 176.428 175.900 -0.066 0.000 1.163 227 Y CA -1.073 57.000 58.100 -0.044 0.000 1.219 227 Y CB 1.192 39.632 38.460 -0.032 0.000 1.308 227 Y HN -0.159 nan 8.280 nan 0.000 0.503 228 E N -0.013 120.237 120.200 0.084 0.000 2.437 228 E HA 0.586 4.947 4.350 0.018 0.000 0.280 228 E C -2.065 174.541 176.600 0.011 0.000 1.044 228 E CA -0.997 55.413 56.400 0.016 0.000 0.826 228 E CB 1.726 31.406 29.700 -0.034 0.000 1.358 228 E HN 0.449 nan 8.360 nan 0.000 0.459 229 L N 0.970 122.197 121.223 0.007 0.000 2.344 229 L HA 0.490 4.841 4.340 0.018 0.000 0.272 229 L C -0.383 176.492 176.870 0.009 0.000 1.035 229 L CA -1.163 53.690 54.840 0.021 0.000 0.807 229 L CB 1.096 43.187 42.059 0.053 0.000 1.237 229 L HN 0.382 nan 8.230 nan 0.000 0.442 230 L N 2.001 123.243 121.223 0.032 0.000 2.265 230 L HA 0.410 4.761 4.340 0.018 0.000 0.289 230 L C -0.620 176.293 176.870 0.071 0.000 1.033 230 L CA -0.470 54.400 54.840 0.049 0.000 0.814 230 L CB 1.272 43.388 42.059 0.095 0.000 1.203 230 L HN 0.674 nan 8.230 nan 0.000 0.423 231 c N 3.253 121.881 118.600 0.047 0.000 2.351 231 c HA 0.368 4.948 4.570 0.018 0.000 0.359 231 c C -0.847 173.275 174.090 0.052 0.000 1.193 231 c CA -1.161 55.188 56.329 0.033 0.000 2.270 231 c CB 1.142 43.651 42.510 -0.001 0.000 2.369 231 c HN 0.591 nan 8.230 nan 0.000 0.553 232 P HA -0.035 nan 4.420 nan 0.000 0.237 232 P C 0.425 177.756 177.300 0.052 0.000 1.178 232 P CA 1.383 64.517 63.100 0.057 0.000 0.766 232 P CB -0.092 31.631 31.700 0.040 0.000 0.876 233 D N -1.212 119.207 120.400 0.033 0.000 2.463 233 D HA 0.003 4.654 4.640 0.018 0.000 0.224 233 D C -0.331 175.993 176.300 0.040 0.000 1.174 233 D CA -0.661 53.357 54.000 0.031 0.000 0.829 233 D CB -0.827 39.979 40.800 0.010 0.000 0.993 233 D HN -0.141 nan 8.370 nan 0.000 0.497 234 N N 0.637 119.370 118.700 0.055 0.000 2.714 234 N HA -0.164 4.587 4.740 0.018 0.000 0.253 234 N C -0.732 174.799 175.510 0.036 0.000 1.024 234 N CA 1.081 54.168 53.050 0.061 0.000 0.726 234 N CB -1.543 36.989 38.487 0.075 0.000 0.908 234 N HN 0.439 nan 8.380 nan 0.000 0.542 235 T N -0.525 114.042 114.554 0.021 0.000 2.916 235 T HA 0.634 4.995 4.350 0.018 0.000 0.292 235 T C -0.323 174.370 174.700 -0.010 0.000 1.064 235 T CA -0.661 61.441 62.100 0.002 0.000 1.011 235 T CB 1.559 70.425 68.868 -0.003 0.000 1.152 235 T HN 0.186 nan 8.240 nan 0.000 0.510 236 R N 1.915 122.398 120.500 -0.027 0.000 2.711 236 R HA 0.735 5.086 4.340 0.018 0.000 0.284 236 R C -0.739 175.543 176.300 -0.030 0.000 0.968 236 R CA -0.942 55.134 56.100 -0.040 0.000 0.924 236 R CB 1.993 32.247 30.300 -0.077 0.000 1.162 236 R HN 0.503 nan 8.270 nan 0.000 0.465 237 K N 1.371 121.759 120.400 -0.021 0.000 2.522 237 K HA 0.456 4.787 4.320 0.018 0.000 0.275 237 K C -2.773 173.825 176.600 -0.003 0.000 1.006 237 K CA -2.046 54.232 56.287 -0.015 0.000 0.890 237 K CB 2.255 34.745 32.500 -0.017 0.000 1.475 237 K HN 0.274 nan 8.250 nan 0.000 0.441 238 P HA -0.031 nan 4.420 nan 0.000 0.274 238 P C 0.803 178.136 177.300 0.056 0.000 1.246 238 P CA -0.563 62.551 63.100 0.025 0.000 0.795 238 P CB 0.495 32.213 31.700 0.031 0.000 1.006 239 V N -1.420 118.525 119.914 0.052 0.000 3.026 239 V HA -0.176 3.954 4.120 0.018 0.000 0.265 239 V C 0.888 177.165 176.094 0.305 0.000 1.121 239 V CA 2.082 64.416 62.300 0.056 0.000 1.142 239 V CB -1.534 30.181 31.823 -0.180 0.000 0.730 239 V HN 0.445 nan 8.190 nan 0.000 0.503 240 D N -0.294 120.278 120.400 0.286 0.000 2.348 240 D HA -0.002 4.649 4.640 0.018 0.000 0.211 240 D C 1.506 177.780 176.300 -0.044 0.000 0.998 240 D CA 0.324 54.514 54.000 0.316 0.000 0.873 240 D CB -0.340 40.596 40.800 0.227 0.000 0.925 240 D HN 0.357 nan 8.370 nan 0.000 0.524 241 K N 0.486 120.865 120.400 -0.035 0.000 2.589 241 K HA 0.139 4.470 4.320 0.018 0.000 0.204 241 K C 0.867 177.374 176.600 -0.154 0.000 1.029 241 K CA -0.252 55.950 56.287 -0.143 0.000 1.177 241 K CB -1.055 31.405 32.500 -0.067 0.000 0.902 241 K HN 0.327 nan 8.250 nan 0.000 0.501 242 F N 0.150 120.075 119.950 -0.042 0.000 2.120 242 F HA -0.214 4.324 4.527 0.017 0.000 0.300 242 F C 1.314 177.053 175.800 -0.101 0.000 1.095 242 F CA 1.061 59.019 58.000 -0.069 0.000 1.249 242 F CB -0.456 38.494 39.000 -0.084 0.000 0.995 242 F HN -0.126 nan 8.300 nan 0.000 0.480 243 K N 0.591 120.670 120.400 -0.535 0.000 2.152 243 K HA -0.129 4.201 4.320 0.018 0.000 0.206 243 K C 0.771 177.360 176.600 -0.017 0.000 1.048 243 K CA 1.574 57.683 56.287 -0.298 0.000 0.933 243 K CB -0.644 31.605 32.500 -0.419 0.000 0.721 243 K HN 0.542 nan 8.250 nan 0.000 0.447 244 D N -0.834 119.497 120.400 -0.114 0.000 2.402 244 D HA 0.034 4.685 4.640 0.018 0.000 0.216 244 D C 0.005 176.224 176.300 -0.134 0.000 1.128 244 D CA 0.020 53.954 54.000 -0.109 0.000 0.833 244 D CB 0.220 40.960 40.800 -0.099 0.000 0.971 244 D HN 0.024 nan 8.370 nan 0.000 0.503 245 c N 2.742 121.274 118.600 -0.114 0.000 3.079 245 c HA 0.125 4.706 4.570 0.018 0.000 0.246 245 c C -0.809 173.307 174.090 0.043 0.000 1.025 245 c CA -0.505 55.779 56.329 -0.074 0.000 1.081 245 c CB -0.922 41.582 42.510 -0.009 0.000 1.757 245 c HN 0.434 nan 8.230 nan 0.000 0.646 246 H N 1.177 120.328 119.070 0.136 0.000 2.797 246 H HA 0.504 5.070 4.556 0.018 0.000 0.372 246 H C 0.001 175.426 175.328 0.162 0.000 1.168 246 H CA -0.926 55.239 56.048 0.196 0.000 1.163 246 H CB 1.054 31.021 29.762 0.342 0.000 1.778 246 H HN 0.319 nan 8.280 nan 0.000 0.551 247 L N 0.184 121.602 121.223 0.326 0.000 2.375 247 L HA 0.375 4.726 4.340 0.018 0.000 0.215 247 L C 0.850 177.872 176.870 0.252 0.000 1.108 247 L CA 0.809 55.781 54.840 0.219 0.000 0.830 247 L CB 0.006 42.168 42.059 0.173 0.000 0.959 247 L HN 0.761 nan 8.230 nan 0.000 0.457 248 A N -0.307 122.707 122.820 0.322 0.000 2.586 248 A HA 0.614 4.945 4.320 0.018 0.000 0.291 248 A C -1.380 176.143 177.584 -0.100 0.000 1.062 248 A CA -0.618 51.502 52.037 0.138 0.000 0.666 248 A CB 1.585 20.575 19.000 -0.017 0.000 1.281 248 A HN -0.027 nan 8.150 nan 0.000 0.421 249 R N 0.781 121.116 120.500 -0.276 0.000 2.409 249 R HA 0.617 4.968 4.340 0.018 0.000 0.313 249 R C -1.214 174.798 176.300 -0.480 0.000 0.953 249 R CA -0.075 55.682 56.100 -0.573 0.000 0.849 249 R CB 0.885 30.846 30.300 -0.565 0.000 1.171 249 R HN 1.408 nan 8.270 nan 0.000 0.458 250 V N 1.729 121.284 119.914 -0.597 0.000 3.001 250 V HA 0.732 4.863 4.120 0.018 0.000 0.314 250 V C -2.532 173.283 176.094 -0.465 0.000 1.099 250 V CA -2.658 59.286 62.300 -0.593 0.000 0.989 250 V CB 1.927 33.258 31.823 -0.820 0.000 1.040 250 V HN 0.579 nan 8.190 nan 0.000 0.434 251 P HA 0.156 nan 4.420 nan 0.000 0.269 251 P C 0.106 177.517 177.300 0.186 0.000 1.209 251 P CA 0.327 63.369 63.100 -0.096 0.000 0.776 251 P CB 0.631 32.214 31.700 -0.195 0.000 0.876 252 S N 1.808 117.718 115.700 0.350 0.000 2.600 252 S HA 0.127 4.608 4.470 0.018 0.000 0.265 252 S C 0.309 175.374 174.600 0.776 0.000 1.325 252 S CA -0.391 58.188 58.200 0.632 0.000 1.002 252 S CB -0.326 62.966 63.200 0.154 0.000 0.921 252 S HN 0.453 nan 8.310 nan 0.000 0.554 253 H N 0.336 119.791 119.070 0.642 0.000 2.913 253 H HA 0.425 4.992 4.556 0.018 0.000 0.365 253 H C 0.450 176.035 175.328 0.429 0.000 1.155 253 H CA 0.208 56.563 56.048 0.512 0.000 1.417 253 H CB 0.381 30.421 29.762 0.464 0.000 1.386 253 H HN 0.916 nan 8.280 nan 0.000 0.614 254 A N 1.666 124.746 122.820 0.433 0.000 2.572 254 A HA 0.437 4.768 4.320 0.018 0.000 0.295 254 A C -0.945 176.779 177.584 0.234 0.000 1.072 254 A CA -0.733 51.472 52.037 0.280 0.000 0.691 254 A CB 1.275 20.223 19.000 -0.088 0.000 1.291 254 A HN 0.421 nan 8.150 nan 0.000 0.404 255 V N 1.764 121.829 119.914 0.252 0.000 2.488 255 V HA 0.457 4.588 4.120 0.018 0.000 0.277 255 V C 0.376 176.487 176.094 0.029 0.000 1.046 255 V CA -0.144 62.268 62.300 0.187 0.000 0.986 255 V CB 0.771 32.801 31.823 0.345 0.000 0.989 255 V HN 1.029 nan 8.190 nan 0.000 0.475 256 V N 2.417 122.299 119.914 -0.055 0.000 2.769 256 V HA 1.062 5.193 4.120 0.018 0.000 0.312 256 V C -0.008 176.026 176.094 -0.100 0.000 1.058 256 V CA -0.501 61.755 62.300 -0.074 0.000 0.952 256 V CB 1.500 33.283 31.823 -0.066 0.000 1.019 256 V HN 1.059 nan 8.190 nan 0.000 0.445 257 A N 3.308 126.084 122.820 -0.074 0.000 2.486 257 A HA 0.859 5.190 4.320 0.018 0.000 0.289 257 A C -0.132 177.424 177.584 -0.046 0.000 1.176 257 A CA -1.283 50.713 52.037 -0.068 0.000 0.757 257 A CB 1.324 20.300 19.000 -0.040 0.000 1.337 257 A HN 0.932 nan 8.150 nan 0.000 0.423 258 R N 0.009 120.489 120.500 -0.034 0.000 2.694 258 R HA 0.297 4.648 4.340 0.018 0.000 0.268 258 R C 0.752 177.041 176.300 -0.018 0.000 1.061 258 R CA 0.244 56.334 56.100 -0.018 0.000 1.133 258 R CB 0.428 30.721 30.300 -0.011 0.000 1.020 258 R HN 0.650 nan 8.270 nan 0.000 0.475 259 S N 0.312 116.003 115.700 -0.014 0.000 2.425 259 S HA -0.063 4.418 4.470 0.018 0.000 0.225 259 S C 1.532 176.122 174.600 -0.016 0.000 1.024 259 S CA 0.276 58.465 58.200 -0.019 0.000 0.951 259 S CB 0.240 63.429 63.200 -0.018 0.000 0.796 259 S HN 0.454 nan 8.310 nan 0.000 0.498 260 V N 1.996 121.903 119.914 -0.012 0.000 2.325 260 V HA 0.110 4.241 4.120 0.018 0.000 0.229 260 V C 0.020 176.109 176.094 -0.008 0.000 1.062 260 V CA 1.222 63.515 62.300 -0.011 0.000 1.039 260 V CB -0.193 31.624 31.823 -0.009 0.000 0.667 260 V HN 0.391 nan 8.190 nan 0.000 0.474 261 N N -0.255 118.441 118.700 -0.006 0.000 3.040 261 N HA 0.297 5.048 4.740 0.018 0.000 0.305 261 N C 0.916 176.424 175.510 -0.003 0.000 1.611 261 N CA 0.447 53.495 53.050 -0.003 0.000 1.049 261 N CB 0.937 39.422 38.487 -0.002 0.000 1.342 261 N HN 0.495 nan 8.380 nan 0.000 0.497 262 G N 0.998 109.796 108.800 -0.003 0.000 2.432 262 G HA2 -0.242 3.729 3.960 0.018 0.000 0.219 262 G HA3 -0.242 3.729 3.960 0.018 0.000 0.219 262 G C 0.677 175.580 174.900 0.005 0.000 1.135 262 G CA 0.463 45.560 45.100 -0.004 0.000 0.767 262 G HN 0.458 nan 8.290 nan 0.000 0.550 263 K N -0.904 119.506 120.400 0.016 0.000 3.291 263 K HA -0.186 4.145 4.320 0.018 0.000 0.290 263 K C 1.159 177.794 176.600 0.058 0.000 1.235 263 K CA 0.686 56.993 56.287 0.033 0.000 0.848 263 K CB -1.076 31.441 32.500 0.027 0.000 1.295 263 K HN 0.340 nan 8.250 nan 0.000 0.497 264 E N 1.253 121.484 120.200 0.052 0.000 2.097 264 E HA -0.207 4.154 4.350 0.018 0.000 0.196 264 E C 1.403 178.088 176.600 0.142 0.000 1.000 264 E CA 1.903 58.350 56.400 0.078 0.000 0.804 264 E CB -0.002 29.719 29.700 0.035 0.000 0.740 264 E HN 0.356 nan 8.360 nan 0.000 0.454 265 D N 0.338 120.810 120.400 0.120 0.000 2.103 265 D HA -0.244 4.407 4.640 0.018 0.000 0.190 265 D C 1.929 178.337 176.300 0.180 0.000 0.997 265 D CA 1.740 55.834 54.000 0.157 0.000 0.833 265 D CB -0.544 40.319 40.800 0.104 0.000 0.961 265 D HN 0.244 nan 8.370 nan 0.000 0.447 266 A N 1.121 124.014 122.820 0.121 0.000 1.859 266 A HA -0.213 4.118 4.320 0.018 0.000 0.217 266 A C 2.488 180.148 177.584 0.126 0.000 1.198 266 A CA 1.573 53.669 52.037 0.097 0.000 0.629 266 A CB -1.021 18.023 19.000 0.073 0.000 0.830 266 A HN 0.212 nan 8.150 nan 0.000 0.446 267 I N -1.908 118.759 120.570 0.162 0.000 2.208 267 I HA -0.296 3.885 4.170 0.018 0.000 0.245 267 I C 2.529 178.791 176.117 0.242 0.000 1.097 267 I CA 1.667 63.099 61.300 0.219 0.000 1.363 267 I CB -0.338 37.790 38.000 0.212 0.000 1.051 267 I HN 0.730 nan 8.210 nan 0.000 0.413 268 W N 2.023 123.363 121.300 0.067 0.000 2.381 268 W HA -0.261 4.409 4.660 0.017 0.000 0.301 268 W C 2.395 178.952 176.519 0.065 0.000 1.205 268 W CA 1.848 59.228 57.345 0.058 0.000 1.285 268 W CB -0.259 29.232 29.460 0.052 0.000 1.133 268 W HN 0.226 nan 8.180 nan 0.000 0.521 269 N N 1.137 119.838 118.700 0.001 0.000 2.043 269 N HA -0.260 4.491 4.740 0.018 0.000 0.193 269 N C 2.170 177.597 175.510 -0.138 0.000 1.037 269 N CA 2.413 55.394 53.050 -0.115 0.000 0.851 269 N CB -1.107 37.382 38.487 0.003 0.000 1.027 269 N HN 0.232 nan 8.380 nan 0.000 0.422 270 L N -0.349 120.853 121.223 -0.036 0.000 1.997 270 L HA -0.225 4.126 4.340 0.018 0.000 0.216 270 L C 1.950 178.816 176.870 -0.008 0.000 1.074 270 L CA 1.526 56.373 54.840 0.012 0.000 0.763 270 L CB -0.490 41.618 42.059 0.081 0.000 0.890 270 L HN 0.289 nan 8.230 nan 0.000 0.434 271 L N -0.110 121.038 121.223 -0.125 0.000 2.042 271 L HA -0.228 4.123 4.340 0.018 0.000 0.210 271 L C 2.786 179.469 176.870 -0.312 0.000 1.076 271 L CA 1.597 56.242 54.840 -0.325 0.000 0.749 271 L CB -1.158 40.552 42.059 -0.581 0.000 0.893 271 L HN 0.295 nan 8.230 nan 0.000 0.432 272 R N -0.849 119.331 120.500 -0.534 0.000 2.070 272 R HA -0.160 4.191 4.340 0.018 0.000 0.232 272 R C 2.169 178.354 176.300 -0.191 0.000 1.138 272 R CA 1.353 57.159 56.100 -0.491 0.000 0.936 272 R CB -0.064 29.787 30.300 -0.748 0.000 0.839 272 R HN 0.401 nan 8.270 nan 0.000 0.429 273 Q N -0.016 119.700 119.800 -0.141 0.000 2.061 273 Q HA -0.127 4.224 4.340 0.018 0.000 0.204 273 Q C 2.051 178.035 176.000 -0.028 0.000 0.984 273 Q CA 1.767 57.528 55.803 -0.069 0.000 0.846 273 Q CB -0.459 28.261 28.738 -0.029 0.000 0.902 273 Q HN 0.413 nan 8.270 nan 0.000 0.421 274 A N 1.622 124.488 122.820 0.078 0.000 1.933 274 A HA -0.229 4.102 4.320 0.018 0.000 0.218 274 A C 2.043 179.682 177.584 0.091 0.000 1.175 274 A CA 1.810 53.995 52.037 0.247 0.000 0.628 274 A CB -0.559 18.642 19.000 0.334 0.000 0.814 274 A HN 0.552 nan 8.150 nan 0.000 0.444 275 Q N -0.769 119.058 119.800 0.045 0.000 2.432 275 Q HA 0.000 4.351 4.340 0.018 0.000 0.205 275 Q C 1.658 177.654 176.000 -0.007 0.000 0.945 275 Q CA 1.099 56.928 55.803 0.044 0.000 0.924 275 Q CB -0.133 28.709 28.738 0.173 0.000 1.016 275 Q HN 0.784 nan 8.270 nan 0.000 0.503 276 E N 0.941 121.109 120.200 -0.054 0.000 2.014 276 E HA -0.137 4.223 4.350 0.018 0.000 0.190 276 E C 1.471 177.979 176.600 -0.153 0.000 0.980 276 E CA 0.688 57.038 56.400 -0.084 0.000 0.807 276 E CB 0.273 29.922 29.700 -0.085 0.000 0.770 276 E HN 0.152 nan 8.360 nan 0.000 0.451 277 K N 0.356 120.581 120.400 -0.293 0.000 1.963 277 K HA -0.121 4.210 4.320 0.018 0.000 0.216 277 K C 1.940 178.163 176.600 -0.628 0.000 1.045 277 K CA 1.378 57.291 56.287 -0.623 0.000 0.954 277 K CB -0.789 31.003 32.500 -1.180 0.000 0.732 277 K HN 0.201 nan 8.250 nan 0.000 0.442 278 F N 1.134 121.102 119.950 0.029 0.000 2.765 278 F HA 0.227 4.765 4.527 0.019 0.000 0.302 278 F C 1.660 177.368 175.800 -0.154 0.000 1.111 278 F CA -0.397 57.600 58.000 -0.005 0.000 1.359 278 F CB -0.984 38.098 39.000 0.137 0.000 1.097 278 F HN 0.020 nan 8.300 nan 0.000 0.577 279 G N -0.037 108.751 108.800 -0.019 0.000 2.466 279 G HA2 -0.069 3.902 3.960 0.018 0.000 0.279 279 G HA3 -0.069 3.902 3.960 0.018 0.000 0.279 279 G C 0.084 175.008 174.900 0.041 0.000 1.410 279 G CA -0.573 44.509 45.100 -0.031 0.000 1.065 279 G HN -0.068 nan 8.290 nan 0.000 0.547 280 K N 1.142 121.621 120.400 0.132 0.000 2.320 280 K HA -0.037 4.294 4.320 0.018 0.000 0.273 280 K C -0.206 176.412 176.600 0.029 0.000 1.146 280 K CA 0.571 56.910 56.287 0.087 0.000 1.144 280 K CB -0.986 31.543 32.500 0.047 0.000 0.878 280 K HN 0.474 nan 8.250 nan 0.000 0.458 281 D N 3.050 123.462 120.400 0.020 0.000 3.400 281 D HA -0.194 4.457 4.640 0.018 0.000 0.226 281 D C -0.540 175.765 176.300 0.008 0.000 1.152 281 D CA 1.184 55.189 54.000 0.009 0.000 1.008 281 D CB -0.285 40.516 40.800 0.002 0.000 0.866 281 D HN 0.592 nan 8.370 nan 0.000 0.402 282 K N 0.817 121.227 120.400 0.016 0.000 2.809 282 K HA 0.252 4.582 4.320 0.018 0.000 0.204 282 K C -1.251 175.370 176.600 0.034 0.000 1.547 282 K CA -0.070 56.223 56.287 0.010 0.000 0.718 282 K CB 0.032 32.523 32.500 -0.014 0.000 1.307 282 K HN 0.192 nan 8.250 nan 0.000 0.440 283 S N 1.072 116.814 115.700 0.071 0.000 3.810 283 S HA 0.043 4.524 4.470 0.018 0.000 0.167 283 S C -2.746 171.948 174.600 0.157 0.000 0.781 283 S CA -0.657 57.630 58.200 0.144 0.000 0.772 283 S CB 0.191 63.539 63.200 0.246 0.000 0.986 283 S HN 0.200 nan 8.310 nan 0.000 0.666 284 P HA -0.078 nan 4.420 nan 0.000 0.228 284 P C 1.417 178.786 177.300 0.116 0.000 1.151 284 P CA 0.622 63.772 63.100 0.083 0.000 0.770 284 P CB 0.002 31.735 31.700 0.056 0.000 0.786 285 K N -1.423 119.078 120.400 0.169 0.000 2.026 285 K HA -0.109 4.222 4.320 0.018 0.000 0.208 285 K C 0.384 177.119 176.600 0.224 0.000 1.048 285 K CA 1.150 57.545 56.287 0.182 0.000 0.929 285 K CB -0.430 32.202 32.500 0.221 0.000 0.713 285 K HN 0.126 nan 8.250 nan 0.000 0.439 286 F N 1.012 120.976 119.950 0.023 0.000 2.619 286 F HA 0.323 4.860 4.527 0.018 0.000 0.308 286 F C -1.805 173.988 175.800 -0.012 0.000 1.097 286 F CA -1.031 56.916 58.000 -0.089 0.000 0.953 286 F CB 2.374 41.120 39.000 -0.423 0.000 1.287 286 F HN -0.055 nan 8.300 nan 0.000 0.446 287 Q N 5.356 124.625 119.800 -0.884 0.000 2.337 287 Q HA 0.309 4.660 4.340 0.018 0.000 0.264 287 Q C 0.150 175.506 176.000 -1.072 0.000 1.007 287 Q CA -0.528 54.863 55.803 -0.686 0.000 0.727 287 Q CB 2.336 30.880 28.738 -0.323 0.000 1.256 287 Q HN 0.789 nan 8.270 nan 0.000 0.467 288 L N 1.915 122.567 121.223 -0.951 0.000 2.191 288 L HA -0.021 4.329 4.340 0.018 0.000 0.212 288 L C 0.155 176.520 176.870 -0.841 0.000 1.103 288 L CA 1.884 56.108 54.840 -1.027 0.000 0.769 288 L CB 0.223 41.651 42.059 -1.052 0.000 0.908 288 L HN 0.575 nan 8.230 nan 0.000 0.438 289 F N -0.503 119.296 119.950 -0.252 0.000 2.928 289 F HA 0.600 5.138 4.527 0.019 0.000 0.337 289 F C 0.752 176.476 175.800 -0.126 0.000 1.259 289 F CA -0.442 57.474 58.000 -0.141 0.000 1.267 289 F CB -0.044 38.865 39.000 -0.151 0.000 0.986 289 F HN -0.067 nan 8.300 nan 0.000 0.507 290 G N -0.760 108.005 108.800 -0.058 0.000 2.659 290 G HA2 0.599 4.570 3.960 0.018 0.000 0.296 290 G HA3 0.599 4.570 3.960 0.018 0.000 0.296 290 G C -1.343 173.515 174.900 -0.070 0.000 1.369 290 G CA -0.731 44.338 45.100 -0.052 0.000 0.937 290 G HN 0.000 nan 8.290 nan 0.000 0.485 291 S N 0.934 116.617 115.700 -0.029 0.000 2.536 291 S HA 0.707 5.188 4.470 0.018 0.000 0.287 291 S C -2.538 172.061 174.600 -0.001 0.000 1.101 291 S CA -0.762 57.431 58.200 -0.012 0.000 0.950 291 S CB 2.110 65.319 63.200 0.015 0.000 1.056 291 S HN 0.532 nan 8.310 nan 0.000 0.481 292 P HA 0.049 nan 4.420 nan 0.000 0.264 292 P C 0.722 178.034 177.300 0.020 0.000 1.179 292 P CA 0.254 63.365 63.100 0.019 0.000 0.763 292 P CB 0.336 32.055 31.700 0.031 0.000 0.806 293 S N 2.021 117.732 115.700 0.019 0.000 2.444 293 S HA -0.180 4.301 4.470 0.018 0.000 0.244 293 S C 1.928 176.542 174.600 0.023 0.000 1.025 293 S CA 1.912 60.123 58.200 0.019 0.000 0.995 293 S CB -0.820 62.390 63.200 0.017 0.000 0.781 293 S HN 0.712 nan 8.310 nan 0.000 0.496 294 G N 1.404 110.219 108.800 0.025 0.000 2.637 294 G HA2 -0.078 3.893 3.960 0.018 0.000 0.215 294 G HA3 -0.078 3.893 3.960 0.018 0.000 0.215 294 G C 0.442 175.362 174.900 0.033 0.000 1.289 294 G CA 0.283 45.400 45.100 0.028 0.000 0.816 294 G HN 0.469 nan 8.290 nan 0.000 0.580 295 Q N -0.103 119.719 119.800 0.037 0.000 2.726 295 Q HA 0.385 4.736 4.340 0.018 0.000 0.242 295 Q C -0.510 175.516 176.000 0.043 0.000 1.130 295 Q CA 0.608 56.437 55.803 0.044 0.000 1.031 295 Q CB 0.398 29.161 28.738 0.041 0.000 1.326 295 Q HN 0.339 nan 8.270 nan 0.000 0.572 296 K N 0.332 120.763 120.400 0.053 0.000 2.543 296 K HA 0.153 4.484 4.320 0.018 0.000 0.255 296 K C -1.794 174.844 176.600 0.063 0.000 0.934 296 K CA -0.360 55.958 56.287 0.052 0.000 0.810 296 K CB 1.074 33.606 32.500 0.054 0.000 1.315 296 K HN 0.456 nan 8.250 nan 0.000 0.433 297 D N 2.585 123.026 120.400 0.068 0.000 2.802 297 D HA -0.221 4.430 4.640 0.018 0.000 0.229 297 D C -0.763 175.592 176.300 0.092 0.000 1.203 297 D CA 1.000 55.059 54.000 0.099 0.000 0.712 297 D CB -0.661 40.212 40.800 0.123 0.000 0.973 297 D HN 0.373 nan 8.370 nan 0.000 0.407 298 L N 0.988 122.251 121.223 0.066 0.000 2.265 298 L HA 0.299 4.650 4.340 0.018 0.000 0.288 298 L C 1.996 178.848 176.870 -0.031 0.000 1.058 298 L CA -0.634 54.224 54.840 0.029 0.000 0.809 298 L CB 0.969 43.043 42.059 0.026 0.000 1.179 298 L HN 0.315 nan 8.230 nan 0.000 0.429 299 L N 1.759 122.917 121.223 -0.108 0.000 3.271 299 L HA -0.341 4.010 4.340 0.018 0.000 0.385 299 L C -0.435 176.071 176.870 -0.606 0.000 0.696 299 L CA 1.490 56.088 54.840 -0.403 0.000 3.118 299 L CB -0.940 40.658 42.059 -0.768 0.000 0.639 299 L HN 0.438 nan 8.230 nan 0.000 0.752 300 F N -1.040 119.030 119.950 0.200 0.000 2.643 300 F HA 0.520 5.059 4.527 0.019 0.000 0.314 300 F C 0.392 176.348 175.800 0.260 0.000 1.096 300 F CA -1.014 57.176 58.000 0.318 0.000 0.953 300 F CB 0.762 40.028 39.000 0.443 0.000 1.345 300 F HN -0.281 nan 8.300 nan 0.000 0.468 301 K N 1.609 122.289 120.400 0.466 0.000 2.412 301 K HA 0.070 4.401 4.320 0.018 0.000 0.281 301 K C -0.847 175.849 176.600 0.160 0.000 1.027 301 K CA -0.090 56.327 56.287 0.217 0.000 0.989 301 K CB 0.402 32.949 32.500 0.079 0.000 0.935 301 K HN 0.553 nan 8.250 nan 0.000 0.475 302 D N 1.585 122.031 120.400 0.076 0.000 2.455 302 D HA -0.030 4.621 4.640 0.018 0.000 0.241 302 D C 0.251 176.525 176.300 -0.042 0.000 1.138 302 D CA 0.592 54.622 54.000 0.050 0.000 0.877 302 D CB 0.471 41.280 40.800 0.015 0.000 1.187 302 D HN 0.526 nan 8.370 nan 0.000 0.451 303 S N -0.925 114.768 115.700 -0.012 0.000 3.490 303 S HA -0.171 4.310 4.470 0.018 0.000 0.301 303 S C 0.420 174.881 174.600 -0.232 0.000 1.233 303 S CA 0.561 58.701 58.200 -0.101 0.000 0.914 303 S CB -1.487 61.648 63.200 -0.108 0.000 1.047 303 S HN 0.798 nan 8.310 nan 0.000 0.602 304 A N 1.080 123.648 122.820 -0.420 0.000 2.346 304 A HA 0.658 4.989 4.320 0.018 0.000 0.252 304 A C 1.355 178.400 177.584 -0.898 0.000 1.089 304 A CA 0.207 51.897 52.037 -0.579 0.000 0.797 304 A CB 0.103 18.623 19.000 -0.800 0.000 1.047 304 A HN 0.976 nan 8.150 nan 0.000 0.494 305 I N -2.225 117.932 120.570 -0.688 0.000 4.018 305 I HA 0.550 4.731 4.170 0.018 0.000 0.337 305 I C 0.603 176.422 176.117 -0.496 0.000 1.327 305 I CA 0.430 61.432 61.300 -0.497 0.000 1.100 305 I CB -0.429 37.420 38.000 -0.251 0.000 1.025 305 I HN 0.826 nan 8.210 nan 0.000 0.396 306 G N 1.305 109.634 108.800 -0.785 0.000 2.351 306 G HA2 0.297 4.268 3.960 0.018 0.000 0.279 306 G HA3 0.297 4.268 3.960 0.018 0.000 0.279 306 G C -1.772 172.597 174.900 -0.885 0.000 1.297 306 G CA -0.810 43.937 45.100 -0.589 0.000 0.886 306 G HN 0.066 nan 8.290 nan 0.000 0.493 307 F N 0.188 120.209 119.950 0.118 0.000 2.561 307 F HA 0.824 5.362 4.527 0.018 0.000 0.321 307 F C 0.562 176.579 175.800 0.362 0.000 1.065 307 F CA -0.844 57.310 58.000 0.256 0.000 0.934 307 F CB 2.624 41.859 39.000 0.393 0.000 1.215 307 F HN 0.485 nan 8.300 nan 0.000 0.471 308 S N 1.991 118.008 115.700 0.529 0.000 2.707 308 S HA 0.436 4.916 4.470 0.018 0.000 0.303 308 S C -0.709 174.048 174.600 0.262 0.000 1.132 308 S CA -0.760 57.670 58.200 0.384 0.000 1.046 308 S CB 0.703 64.090 63.200 0.312 0.000 1.004 308 S HN 0.731 nan 8.310 nan 0.000 0.483 309 R N 3.481 123.875 120.500 -0.177 0.000 2.537 309 R HA 0.354 4.705 4.340 0.018 0.000 0.280 309 R C -0.878 175.179 176.300 -0.406 0.000 1.058 309 R CA -0.112 55.618 56.100 -0.617 0.000 1.057 309 R CB 0.403 29.856 30.300 -1.412 0.000 0.973 309 R HN 0.514 nan 8.270 nan 0.000 0.438 310 V N 7.952 127.610 119.914 -0.427 0.000 2.383 310 V HA 0.233 4.364 4.120 0.018 0.000 0.275 310 V C -1.919 173.885 176.094 -0.484 0.000 1.036 310 V CA -1.980 59.925 62.300 -0.658 0.000 0.889 310 V CB 1.227 32.808 31.823 -0.404 0.000 0.985 310 V HN 0.859 nan 8.190 nan 0.000 0.459 311 P HA -0.004 nan 4.420 nan 0.000 0.263 311 P C -1.677 175.497 177.300 -0.209 0.000 1.168 311 P CA -0.784 62.148 63.100 -0.281 0.000 0.759 311 P CB 0.052 31.629 31.700 -0.206 0.000 0.782 312 P HA -0.149 nan 4.420 nan 0.000 0.226 312 P C 1.167 178.415 177.300 -0.087 0.000 1.146 312 P CA 1.036 64.070 63.100 -0.110 0.000 0.773 312 P CB 0.298 31.945 31.700 -0.087 0.000 0.772 313 R N 0.370 120.821 120.500 -0.082 0.000 2.240 313 R HA 0.135 4.486 4.340 0.018 0.000 0.203 313 R C 1.197 177.465 176.300 -0.054 0.000 1.011 313 R CA 0.176 56.241 56.100 -0.058 0.000 1.007 313 R CB -1.012 29.262 30.300 -0.044 0.000 0.911 313 R HN 0.143 nan 8.270 nan 0.000 0.468 314 I N 2.619 123.150 120.570 -0.065 0.000 2.556 314 I HA 0.045 4.225 4.170 0.018 0.000 0.284 314 I C 0.018 176.120 176.117 -0.025 0.000 1.114 314 I CA -0.216 61.066 61.300 -0.029 0.000 1.418 314 I CB 0.497 38.490 38.000 -0.012 0.000 1.394 314 I HN 0.281 nan 8.210 nan 0.000 0.552 315 D N 3.511 123.903 120.400 -0.014 0.000 2.621 315 D HA 0.222 4.873 4.640 0.018 0.000 0.255 315 D C 0.842 177.145 176.300 0.005 0.000 1.122 315 D CA -0.567 53.418 54.000 -0.025 0.000 1.096 315 D CB 0.762 41.535 40.800 -0.045 0.000 1.282 315 D HN 0.444 nan 8.370 nan 0.000 0.619 316 S N -0.915 114.783 115.700 -0.002 0.000 2.359 316 S HA -0.081 4.400 4.470 0.018 0.000 0.224 316 S C 2.111 176.704 174.600 -0.012 0.000 1.035 316 S CA 1.248 59.484 58.200 0.061 0.000 1.018 316 S CB -1.400 61.849 63.200 0.081 0.000 0.876 316 S HN 0.722 nan 8.310 nan 0.000 0.448 317 G N 1.711 110.328 108.800 -0.305 0.000 2.408 317 G HA2 0.006 3.977 3.960 0.018 0.000 0.217 317 G HA3 0.006 3.977 3.960 0.018 0.000 0.217 317 G C 1.471 176.030 174.900 -0.569 0.000 1.150 317 G CA 0.825 45.289 45.100 -1.060 0.000 0.776 317 G HN 0.503 nan 8.290 nan 0.000 0.542 318 L N -1.142 119.932 121.223 -0.248 0.000 2.109 318 L HA 0.016 4.367 4.340 0.018 0.000 0.207 318 L C 2.527 179.408 176.870 0.019 0.000 1.086 318 L CA 0.781 55.560 54.840 -0.102 0.000 0.760 318 L CB -0.440 41.586 42.059 -0.056 0.000 0.910 318 L HN 0.263 nan 8.230 nan 0.000 0.437 319 Y N 1.018 121.309 120.300 -0.014 0.000 2.165 319 Y HA -0.258 4.303 4.550 0.019 0.000 0.286 319 Y C 2.282 178.264 175.900 0.137 0.000 1.155 319 Y CA 1.641 59.803 58.100 0.103 0.000 1.164 319 Y CB -0.091 38.437 38.460 0.114 0.000 0.978 319 Y HN 0.023 nan 8.280 nan 0.000 0.513 320 L N -0.507 120.850 121.223 0.224 0.000 2.156 320 L HA 0.152 4.503 4.340 0.018 0.000 0.208 320 L C 1.099 178.069 176.870 0.167 0.000 1.095 320 L CA 0.590 55.594 54.840 0.273 0.000 0.770 320 L CB -1.025 41.282 42.059 0.414 0.000 0.914 320 L HN 0.408 nan 8.230 nan 0.000 0.439 321 G N -1.102 107.732 108.800 0.057 0.000 2.784 321 G HA2 -0.177 3.794 3.960 0.018 0.000 0.686 321 G HA3 -0.177 3.794 3.960 0.018 0.000 0.686 321 G C 0.373 175.353 174.900 0.133 0.000 1.156 321 G CA -0.302 44.834 45.100 0.059 0.000 0.757 321 G HN 0.004 nan 8.290 nan 0.000 0.642 322 S N 0.958 116.712 115.700 0.090 0.000 2.369 322 S HA -0.148 4.333 4.470 0.018 0.000 0.225 322 S C 2.830 177.528 174.600 0.164 0.000 1.043 322 S CA 2.719 60.997 58.200 0.131 0.000 1.074 322 S CB -0.843 62.397 63.200 0.067 0.000 0.962 322 S HN 1.957 nan 8.310 nan 0.000 0.433 323 G N 0.867 109.739 108.800 0.120 0.000 2.679 323 G HA2 -0.307 3.664 3.960 0.018 0.000 0.217 323 G HA3 -0.307 3.664 3.960 0.018 0.000 0.217 323 G C 1.282 176.284 174.900 0.169 0.000 1.267 323 G CA 1.355 46.522 45.100 0.112 0.000 0.799 323 G HN 0.483 nan 8.290 nan 0.000 0.606 324 Y N 0.676 121.007 120.300 0.051 0.000 2.181 324 Y HA -0.061 4.500 4.550 0.018 0.000 0.288 324 Y C 2.410 178.375 175.900 0.109 0.000 1.146 324 Y CA 1.154 59.286 58.100 0.054 0.000 1.164 324 Y CB -0.742 37.749 38.460 0.052 0.000 0.982 324 Y HN 0.189 nan 8.280 nan 0.000 0.515 325 F N 0.287 120.209 119.950 -0.046 0.000 2.126 325 F HA -0.225 4.313 4.527 0.019 0.000 0.299 325 F C 2.365 178.065 175.800 -0.168 0.000 1.096 325 F CA 2.367 60.287 58.000 -0.133 0.000 1.255 325 F CB -0.933 38.076 39.000 0.015 0.000 0.997 325 F HN -0.041 nan 8.300 nan 0.000 0.479 326 T N 0.253 114.754 114.554 -0.087 0.000 2.777 326 T HA -0.084 4.277 4.350 0.018 0.000 0.266 326 T C 2.202 176.785 174.700 -0.195 0.000 1.040 326 T CA 1.253 63.252 62.100 -0.168 0.000 1.141 326 T CB -0.693 68.172 68.868 -0.005 0.000 0.868 326 T HN 0.344 nan 8.240 nan 0.000 0.444 327 A N 1.131 123.873 122.820 -0.131 0.000 1.940 327 A HA -0.062 4.268 4.320 0.018 0.000 0.219 327 A C 2.203 179.644 177.584 -0.238 0.000 1.176 327 A CA 1.350 53.316 52.037 -0.117 0.000 0.631 327 A CB -0.747 18.258 19.000 0.009 0.000 0.814 327 A HN 0.578 nan 8.150 nan 0.000 0.446 328 I N -0.906 119.406 120.570 -0.430 0.000 2.353 328 I HA -0.271 3.910 4.170 0.018 0.000 0.248 328 I C 2.747 178.544 176.117 -0.534 0.000 1.119 328 I CA 1.314 62.260 61.300 -0.589 0.000 1.417 328 I CB -0.480 36.910 38.000 -1.016 0.000 1.078 328 I HN 0.428 nan 8.210 nan 0.000 0.421 329 Q N 0.838 120.329 119.800 -0.515 0.000 2.046 329 Q HA -0.165 4.186 4.340 0.018 0.000 0.200 329 Q C 1.886 177.777 176.000 -0.182 0.000 0.975 329 Q CA 1.531 57.131 55.803 -0.338 0.000 0.836 329 Q CB -0.298 28.240 28.738 -0.334 0.000 0.896 329 Q HN 0.582 nan 8.270 nan 0.000 0.428 330 N N 0.582 119.188 118.700 -0.156 0.000 2.258 330 N HA -0.146 4.605 4.740 0.018 0.000 0.187 330 N C 1.589 177.097 175.510 -0.004 0.000 1.012 330 N CA 0.525 53.534 53.050 -0.069 0.000 0.870 330 N CB -0.080 38.367 38.487 -0.068 0.000 0.977 330 N HN 0.210 nan 8.380 nan 0.000 0.434 331 L N 0.328 121.517 121.223 -0.057 0.000 2.362 331 L HA -0.075 4.276 4.340 0.018 0.000 0.219 331 L C 0.756 177.660 176.870 0.056 0.000 1.134 331 L CA 0.975 55.785 54.840 -0.049 0.000 0.807 331 L CB -0.002 41.979 42.059 -0.129 0.000 0.927 331 L HN 0.113 nan 8.230 nan 0.000 0.447 332 R N -0.537 120.012 120.500 0.082 0.000 2.652 332 R HA 0.255 4.606 4.340 0.018 0.000 0.372 332 R C -0.610 175.794 176.300 0.173 0.000 1.104 332 R CA 0.014 56.211 56.100 0.162 0.000 1.072 332 R CB 0.318 30.667 30.300 0.082 0.000 1.367 332 R HN 0.028 nan 8.270 nan 0.000 0.577 333 K N 0.218 120.735 120.400 0.197 0.000 2.469 333 K HA 0.370 4.701 4.320 0.018 0.000 0.254 333 K C -0.409 176.173 176.600 -0.030 0.000 0.939 333 K CA -0.699 55.624 56.287 0.060 0.000 0.812 333 K CB 2.354 34.860 32.500 0.011 0.000 1.301 333 K HN 0.121 nan 8.250 nan 0.000 0.433 334 S N 0.203 115.810 115.700 -0.156 0.000 2.589 334 S HA 0.017 4.498 4.470 0.018 0.000 0.265 334 S C 0.931 175.444 174.600 -0.145 0.000 1.342 334 S CA -0.376 57.661 58.200 -0.273 0.000 1.005 334 S CB 0.965 64.018 63.200 -0.246 0.000 0.909 334 S HN 0.764 nan 8.310 nan 0.000 0.555 335 E N -0.120 119.988 120.200 -0.153 0.000 2.427 335 E HA -0.070 4.290 4.350 0.018 0.000 0.196 335 E C 1.095 177.646 176.600 -0.081 0.000 1.028 335 E CA 0.509 56.856 56.400 -0.089 0.000 0.864 335 E CB 0.078 29.721 29.700 -0.095 0.000 0.813 335 E HN 0.693 nan 8.360 nan 0.000 0.514 336 E N 0.049 120.193 120.200 -0.093 0.000 2.166 336 E HA -0.083 4.278 4.350 0.018 0.000 0.192 336 E C 1.585 178.146 176.600 -0.065 0.000 0.967 336 E CA 0.529 56.883 56.400 -0.076 0.000 0.840 336 E CB 0.076 29.727 29.700 -0.081 0.000 0.795 336 E HN 0.204 nan 8.360 nan 0.000 0.470 337 E N 0.481 120.638 120.200 -0.072 0.000 2.046 337 E HA -0.133 4.228 4.350 0.018 0.000 0.190 337 E C 1.855 178.426 176.600 -0.048 0.000 0.982 337 E CA 1.024 57.390 56.400 -0.057 0.000 0.800 337 E CB 0.156 29.820 29.700 -0.060 0.000 0.756 337 E HN 0.040 nan 8.360 nan 0.000 0.449 338 V N 1.217 121.102 119.914 -0.048 0.000 2.343 338 V HA -0.258 3.873 4.120 0.018 0.000 0.247 338 V C 2.382 178.454 176.094 -0.037 0.000 1.051 338 V CA 1.893 64.170 62.300 -0.039 0.000 1.036 338 V CB -0.576 31.227 31.823 -0.034 0.000 0.654 338 V HN 0.452 nan 8.190 nan 0.000 0.451 339 A N -0.634 122.162 122.820 -0.041 0.000 2.067 339 A HA 0.133 4.464 4.320 0.018 0.000 0.217 339 A C 2.305 179.869 177.584 -0.033 0.000 1.156 339 A CA 1.490 53.505 52.037 -0.037 0.000 0.683 339 A CB -0.413 18.562 19.000 -0.041 0.000 0.808 339 A HN 0.537 nan 8.150 nan 0.000 0.455 340 A N -0.029 122.770 122.820 -0.036 0.000 1.970 340 A HA 0.006 4.337 4.320 0.018 0.000 0.216 340 A C 2.120 179.688 177.584 -0.027 0.000 1.170 340 A CA 1.598 53.615 52.037 -0.032 0.000 0.645 340 A CB -0.324 18.654 19.000 -0.036 0.000 0.816 340 A HN 0.433 nan 8.150 nan 0.000 0.447 341 R N 0.250 120.733 120.500 -0.027 0.000 2.115 341 R HA 0.027 4.378 4.340 0.018 0.000 0.230 341 R C 2.002 178.293 176.300 -0.016 0.000 1.111 341 R CA 1.477 57.564 56.100 -0.022 0.000 0.976 341 R CB -0.406 29.880 30.300 -0.024 0.000 0.870 341 R HN 0.486 nan 8.270 nan 0.000 0.445 342 R N -0.559 119.931 120.500 -0.017 0.000 2.193 342 R HA 0.107 4.458 4.340 0.018 0.000 0.213 342 R C 1.920 178.217 176.300 -0.005 0.000 1.055 342 R CA 0.986 57.080 56.100 -0.010 0.000 0.995 342 R CB -0.061 30.231 30.300 -0.013 0.000 0.893 342 R HN 0.262 nan 8.270 nan 0.000 0.459 343 A N 1.852 124.667 122.820 -0.010 0.000 2.021 343 A HA -0.067 4.263 4.320 0.018 0.000 0.216 343 A C 1.120 178.703 177.584 -0.001 0.000 1.163 343 A CA 0.109 52.141 52.037 -0.007 0.000 0.676 343 A CB -0.145 18.845 19.000 -0.017 0.000 0.818 343 A HN 0.248 nan 8.150 nan 0.000 0.453 344 R N -0.463 120.033 120.500 -0.006 0.000 2.457 344 R HA 0.530 4.881 4.340 0.018 0.000 0.284 344 R C -1.443 174.863 176.300 0.010 0.000 1.024 344 R CA -0.370 55.726 56.100 -0.006 0.000 1.025 344 R CB 1.017 31.306 30.300 -0.019 0.000 1.063 344 R HN -0.081 nan 8.270 nan 0.000 0.493 345 V N 4.217 124.143 119.914 0.020 0.000 2.370 345 V HA 0.250 4.381 4.120 0.018 0.000 0.279 345 V C -0.384 175.740 176.094 0.050 0.000 1.029 345 V CA -0.775 61.562 62.300 0.062 0.000 0.870 345 V CB 1.576 33.482 31.823 0.138 0.000 0.984 345 V HN 0.607 nan 8.190 nan 0.000 0.451 346 V N 4.782 124.720 119.914 0.041 0.000 2.350 346 V HA 0.309 4.440 4.120 0.018 0.000 0.276 346 V C -0.134 175.991 176.094 0.050 0.000 1.028 346 V CA -0.654 61.667 62.300 0.035 0.000 0.860 346 V CB 1.310 33.135 31.823 0.004 0.000 0.990 346 V HN 0.840 nan 8.190 nan 0.000 0.453 347 W N 4.726 125.994 121.300 -0.053 0.000 2.316 347 W HA 0.402 5.073 4.660 0.019 0.000 0.321 347 W C -0.232 176.286 176.519 -0.002 0.000 1.203 347 W CA -0.472 56.869 57.345 -0.006 0.000 1.214 347 W CB 1.710 31.183 29.460 0.022 0.000 1.169 347 W HN 0.584 nan 8.180 nan 0.000 0.561 348 c N 5.573 124.018 118.600 -0.258 0.000 2.281 348 c HA 0.742 5.323 4.570 0.018 0.000 0.323 348 c C 0.164 174.274 174.090 0.034 0.000 1.270 348 c CA -0.337 55.935 56.329 -0.095 0.000 1.559 348 c CB -0.660 41.753 42.510 -0.162 0.000 2.239 348 c HN 0.589 nan 8.230 nan 0.000 0.488 349 A N 5.310 128.198 122.820 0.113 0.000 2.292 349 A HA 0.668 4.998 4.320 0.018 0.000 0.319 349 A C -0.540 177.065 177.584 0.034 0.000 1.206 349 A CA -0.309 51.806 52.037 0.130 0.000 0.835 349 A CB 0.739 19.827 19.000 0.146 0.000 1.164 349 A HN 0.847 nan 8.150 nan 0.000 0.505 350 V N 3.016 122.936 119.914 0.011 0.000 2.288 350 V HA 0.621 4.752 4.120 0.018 0.000 0.266 350 V C 0.833 176.895 176.094 -0.054 0.000 1.048 350 V CA 0.769 63.040 62.300 -0.048 0.000 0.842 350 V CB -0.433 31.342 31.823 -0.080 0.000 1.064 350 V HN 1.901 nan 8.190 nan 0.000 0.472 351 G N 4.742 113.509 108.800 -0.054 0.000 2.730 351 G HA2 -0.113 3.858 3.960 0.018 0.000 0.686 351 G HA3 -0.113 3.858 3.960 0.018 0.000 0.686 351 G C 0.146 175.037 174.900 -0.015 0.000 1.343 351 G CA -0.092 44.975 45.100 -0.055 0.000 0.826 351 G HN 0.635 nan 8.290 nan 0.000 0.582 352 E N 0.315 120.507 120.200 -0.013 0.000 2.058 352 E HA -0.129 4.232 4.350 0.018 0.000 0.194 352 E C 2.646 179.259 176.600 0.022 0.000 0.997 352 E CA 2.274 58.676 56.400 0.004 0.000 0.801 352 E CB -0.215 29.483 29.700 -0.003 0.000 0.746 352 E HN 0.718 nan 8.360 nan 0.000 0.450 353 Q N 0.408 120.224 119.800 0.026 0.000 2.084 353 Q HA -0.136 4.215 4.340 0.018 0.000 0.202 353 Q C 2.102 178.142 176.000 0.067 0.000 0.978 353 Q CA 1.273 57.104 55.803 0.048 0.000 0.844 353 Q CB -0.142 28.630 28.738 0.055 0.000 0.898 353 Q HN 0.428 nan 8.270 nan 0.000 0.426 354 E N 0.468 120.707 120.200 0.065 0.000 2.107 354 E HA -0.145 4.216 4.350 0.018 0.000 0.191 354 E C 2.001 178.663 176.600 0.103 0.000 0.982 354 E CA 0.443 56.898 56.400 0.092 0.000 0.809 354 E CB -0.016 29.739 29.700 0.091 0.000 0.756 354 E HN 0.156 nan 8.360 nan 0.000 0.459 355 L N 1.460 122.728 121.223 0.075 0.000 2.083 355 L HA -0.161 4.190 4.340 0.018 0.000 0.209 355 L C 2.118 179.030 176.870 0.070 0.000 1.083 355 L CA 1.621 56.505 54.840 0.074 0.000 0.752 355 L CB -0.208 41.877 42.059 0.043 0.000 0.899 355 L HN -0.130 nan 8.230 nan 0.000 0.433 356 R N 0.115 120.650 120.500 0.059 0.000 2.094 356 R HA -0.215 4.136 4.340 0.018 0.000 0.239 356 R C 2.368 178.711 176.300 0.071 0.000 1.137 356 R CA 2.077 58.209 56.100 0.052 0.000 0.943 356 R CB -0.681 29.649 30.300 0.049 0.000 0.850 356 R HN 0.386 nan 8.270 nan 0.000 0.433 357 K N -0.092 120.374 120.400 0.110 0.000 2.147 357 K HA -0.158 4.173 4.320 0.018 0.000 0.205 357 K C 2.143 178.860 176.600 0.195 0.000 1.049 357 K CA 1.548 57.939 56.287 0.173 0.000 0.936 357 K CB -0.315 32.306 32.500 0.202 0.000 0.722 357 K HN 0.297 nan 8.250 nan 0.000 0.446 358 c N 1.392 120.102 118.600 0.183 0.000 2.432 358 c HA -0.060 4.521 4.570 0.018 0.000 0.277 358 c C 2.370 176.515 174.090 0.092 0.000 1.249 358 c CA 1.063 57.525 56.329 0.221 0.000 1.725 358 c CB -1.232 41.405 42.510 0.211 0.000 2.028 358 c HN 0.575 nan 8.230 nan 0.000 0.477 359 N N 0.596 119.317 118.700 0.035 0.000 2.036 359 N HA -0.183 4.567 4.740 0.018 0.000 0.195 359 N C 1.762 177.214 175.510 -0.096 0.000 1.037 359 N CA 1.752 54.784 53.050 -0.029 0.000 0.855 359 N CB -0.749 37.730 38.487 -0.015 0.000 1.033 359 N HN 0.697 nan 8.380 nan 0.000 0.423 360 Q N -0.852 118.878 119.800 -0.115 0.000 2.077 360 Q HA -0.193 4.158 4.340 0.018 0.000 0.206 360 Q C 1.904 177.562 176.000 -0.571 0.000 0.989 360 Q CA 1.529 57.156 55.803 -0.294 0.000 0.853 360 Q CB -0.311 28.253 28.738 -0.289 0.000 0.907 360 Q HN 0.504 nan 8.270 nan 0.000 0.418 361 W N 0.775 121.598 121.300 -0.795 0.000 2.374 361 W HA -0.107 4.564 4.660 0.018 0.000 0.288 361 W C 2.391 178.654 176.519 -0.427 0.000 1.218 361 W CA 1.262 58.088 57.345 -0.865 0.000 1.245 361 W CB -0.695 28.600 29.460 -0.274 0.000 1.126 361 W HN 0.012 nan 8.180 nan 0.000 0.545 362 S N -0.045 115.521 115.700 -0.225 0.000 2.343 362 S HA -0.108 4.373 4.470 0.018 0.000 0.219 362 S C 2.175 176.666 174.600 -0.182 0.000 1.033 362 S CA 2.141 60.179 58.200 -0.270 0.000 1.014 362 S CB -1.206 61.888 63.200 -0.177 0.000 0.915 362 S HN 0.342 nan 8.310 nan 0.000 0.435 363 G N 0.613 109.320 108.800 -0.155 0.000 2.485 363 G HA2 -0.134 3.836 3.960 0.018 0.000 0.221 363 G HA3 -0.134 3.836 3.960 0.018 0.000 0.221 363 G C 1.034 175.884 174.900 -0.084 0.000 1.115 363 G CA 0.936 45.970 45.100 -0.110 0.000 0.751 363 G HN 0.497 nan 8.290 nan 0.000 0.567 364 L N 1.169 122.331 121.223 -0.102 0.000 2.640 364 L HA 0.189 4.540 4.340 0.018 0.000 0.230 364 L C 2.410 179.408 176.870 0.214 0.000 1.123 364 L CA 0.850 55.707 54.840 0.027 0.000 0.900 364 L CB 0.724 42.720 42.059 -0.105 0.000 1.146 364 L HN 0.214 nan 8.230 nan 0.000 0.484 365 S N -1.331 114.430 115.700 0.102 0.000 2.562 365 S HA -0.004 4.476 4.470 0.018 0.000 0.221 365 S C 0.598 175.267 174.600 0.116 0.000 0.975 365 S CA -0.109 58.176 58.200 0.142 0.000 0.918 365 S CB -0.354 62.785 63.200 -0.102 0.000 0.772 365 S HN 0.469 nan 8.310 nan 0.000 0.531 366 E N 0.521 120.766 120.200 0.075 0.000 2.340 366 E HA -0.156 4.205 4.350 0.018 0.000 0.240 366 E C 0.661 177.269 176.600 0.014 0.000 1.154 366 E CA 0.135 56.565 56.400 0.050 0.000 0.717 366 E CB -2.158 27.585 29.700 0.072 0.000 1.250 366 E HN 0.869 nan 8.360 nan 0.000 0.386 367 G N 0.160 108.953 108.800 -0.012 0.000 2.203 367 G HA2 -0.427 3.544 3.960 0.018 0.000 0.263 367 G HA3 -0.427 3.544 3.960 0.018 0.000 0.263 367 G C 0.781 175.657 174.900 -0.040 0.000 1.012 367 G CA 1.075 46.154 45.100 -0.034 0.000 0.749 367 G HN 0.912 nan 8.290 nan 0.000 0.512 368 S N -2.212 113.466 115.700 -0.037 0.000 2.517 368 S HA 0.540 5.021 4.470 0.018 0.000 0.214 368 S C 0.537 175.088 174.600 -0.083 0.000 0.991 368 S CA 0.624 58.806 58.200 -0.031 0.000 0.906 368 S CB 0.947 64.158 63.200 0.018 0.000 0.789 368 S HN 0.910 nan 8.310 nan 0.000 0.513 369 V N 1.119 120.922 119.914 -0.184 0.000 2.686 369 V HA 0.689 4.820 4.120 0.018 0.000 0.306 369 V C -0.380 175.560 176.094 -0.257 0.000 1.065 369 V CA -0.461 61.648 62.300 -0.317 0.000 0.894 369 V CB 1.628 32.936 31.823 -0.857 0.000 1.004 369 V HN 0.354 nan 8.190 nan 0.000 0.424 370 T N 3.152 117.617 114.554 -0.148 0.000 2.887 370 T HA 0.613 4.974 4.350 0.018 0.000 0.292 370 T C -0.840 173.845 174.700 -0.026 0.000 1.087 370 T CA -0.214 61.831 62.100 -0.093 0.000 1.009 370 T CB 1.527 70.361 68.868 -0.057 0.000 1.203 370 T HN 0.776 nan 8.240 nan 0.000 0.518 371 c N 1.720 120.319 118.600 -0.001 0.000 2.435 371 c HA 0.912 5.493 4.570 0.018 0.000 0.333 371 c C 0.324 174.440 174.090 0.043 0.000 1.202 371 c CA -0.550 55.811 56.329 0.054 0.000 1.830 371 c CB 1.125 43.668 42.510 0.055 0.000 2.326 371 c HN 0.874 nan 8.230 nan 0.000 0.507 372 S N 0.599 116.336 115.700 0.061 0.000 2.627 372 S HA 0.884 5.365 4.470 0.018 0.000 0.283 372 S C -0.952 173.667 174.600 0.030 0.000 1.127 372 S CA -0.269 57.948 58.200 0.029 0.000 0.863 372 S CB 1.802 65.007 63.200 0.009 0.000 1.121 372 S HN 1.032 nan 8.310 nan 0.000 0.479 373 S N 0.608 116.313 115.700 0.009 0.000 2.570 373 S HA 0.880 5.361 4.470 0.018 0.000 0.270 373 S C -1.242 173.346 174.600 -0.019 0.000 1.149 373 S CA 0.082 58.283 58.200 0.002 0.000 0.837 373 S CB 1.231 64.438 63.200 0.011 0.000 1.124 373 S HN 1.485 nan 8.310 nan 0.000 0.465 374 A N 1.061 123.860 122.820 -0.034 0.000 2.583 374 A HA 0.782 5.113 4.320 0.018 0.000 0.289 374 A C 0.369 177.917 177.584 -0.061 0.000 1.151 374 A CA 0.036 52.044 52.037 -0.049 0.000 0.695 374 A CB 0.854 19.817 19.000 -0.062 0.000 1.290 374 A HN 1.639 nan 8.150 nan 0.000 0.419 375 S N -1.078 114.581 115.700 -0.069 0.000 2.540 375 S HA 0.383 4.864 4.470 0.018 0.000 0.218 375 S C 0.515 175.049 174.600 -0.111 0.000 0.977 375 S CA 0.940 59.089 58.200 -0.084 0.000 0.918 375 S CB -0.524 62.634 63.200 -0.070 0.000 0.806 375 S HN 2.051 nan 8.310 nan 0.000 0.496 376 T N -3.323 111.163 114.554 -0.113 0.000 2.843 376 T HA 0.450 4.811 4.350 0.018 0.000 0.302 376 T C 0.633 175.235 174.700 -0.162 0.000 1.232 376 T CA -0.203 61.815 62.100 -0.137 0.000 1.009 376 T CB 1.067 69.872 68.868 -0.105 0.000 1.254 376 T HN -0.130 nan 8.240 nan 0.000 0.504 377 T N 1.033 115.440 114.554 -0.244 0.000 2.777 377 T HA -0.050 4.311 4.350 0.018 0.000 0.266 377 T C 1.611 176.150 174.700 -0.268 0.000 1.040 377 T CA 1.915 63.800 62.100 -0.358 0.000 1.141 377 T CB -0.406 67.961 68.868 -0.835 0.000 0.868 377 T HN 0.781 nan 8.240 nan 0.000 0.444 378 E N 1.246 121.330 120.200 -0.192 0.000 2.085 378 E HA -0.126 4.235 4.350 0.018 0.000 0.194 378 E C 2.095 178.650 176.600 -0.076 0.000 0.994 378 E CA 1.158 57.513 56.400 -0.075 0.000 0.801 378 E CB -0.225 29.468 29.700 -0.011 0.000 0.743 378 E HN 0.369 nan 8.360 nan 0.000 0.453 379 D N -0.382 119.969 120.400 -0.082 0.000 2.117 379 D HA -0.133 4.518 4.640 0.018 0.000 0.197 379 D C 1.851 178.106 176.300 -0.076 0.000 0.987 379 D CA 0.798 54.756 54.000 -0.070 0.000 0.829 379 D CB -0.444 40.315 40.800 -0.069 0.000 0.961 379 D HN 0.222 nan 8.370 nan 0.000 0.460 380 c N 0.196 118.737 118.600 -0.099 0.000 2.453 380 c HA -0.029 4.552 4.570 0.018 0.000 0.277 380 c C 2.853 176.878 174.090 -0.109 0.000 1.262 380 c CA 0.015 56.280 56.329 -0.108 0.000 1.718 380 c CB -0.878 41.552 42.510 -0.134 0.000 2.031 380 c HN 0.307 nan 8.230 nan 0.000 0.480 381 I N 1.202 121.708 120.570 -0.107 0.000 2.252 381 I HA -0.183 3.998 4.170 0.018 0.000 0.245 381 I C 2.716 178.792 176.117 -0.068 0.000 1.102 381 I CA 1.591 62.840 61.300 -0.085 0.000 1.385 381 I CB -0.498 37.468 38.000 -0.057 0.000 1.064 381 I HN 0.269 nan 8.210 nan 0.000 0.414 382 A N 0.830 123.613 122.820 -0.060 0.000 1.940 382 A HA -0.168 4.163 4.320 0.018 0.000 0.219 382 A C 2.268 179.820 177.584 -0.053 0.000 1.176 382 A CA 1.482 53.487 52.037 -0.054 0.000 0.631 382 A CB -0.917 18.053 19.000 -0.050 0.000 0.814 382 A HN 0.418 nan 8.150 nan 0.000 0.446 383 L N -0.460 120.732 121.223 -0.052 0.000 2.201 383 L HA -0.114 4.237 4.340 0.018 0.000 0.212 383 L C 2.528 179.378 176.870 -0.034 0.000 1.105 383 L CA 1.142 55.961 54.840 -0.036 0.000 0.775 383 L CB -0.501 41.536 42.059 -0.036 0.000 0.913 383 L HN 0.407 nan 8.230 nan 0.000 0.440 384 V N -0.662 119.218 119.914 -0.057 0.000 2.591 384 V HA -0.129 4.002 4.120 0.018 0.000 0.249 384 V C 2.171 178.244 176.094 -0.034 0.000 1.053 384 V CA 1.095 63.360 62.300 -0.058 0.000 1.068 384 V CB 0.013 31.779 31.823 -0.095 0.000 0.689 384 V HN 0.325 nan 8.190 nan 0.000 0.462 385 L N -0.052 121.148 121.223 -0.038 0.000 2.046 385 L HA -0.101 4.250 4.340 0.018 0.000 0.208 385 L C 2.717 179.580 176.870 -0.011 0.000 1.077 385 L CA 1.928 56.749 54.840 -0.031 0.000 0.747 385 L CB -0.604 41.429 42.059 -0.044 0.000 0.896 385 L HN 0.266 nan 8.230 nan 0.000 0.432 386 K N 0.018 120.408 120.400 -0.016 0.000 2.504 386 K HA 0.020 4.351 4.320 0.018 0.000 0.195 386 K C 1.297 178.009 176.600 0.187 0.000 1.036 386 K CA 0.647 56.938 56.287 0.006 0.000 0.984 386 K CB -0.002 32.494 32.500 -0.007 0.000 0.788 386 K HN 0.464 nan 8.250 nan 0.000 0.488 387 G N 1.920 110.780 108.800 0.100 0.000 2.155 387 G HA2 -0.334 3.637 3.960 0.018 0.000 0.257 387 G HA3 -0.334 3.637 3.960 0.018 0.000 0.257 387 G C 0.583 175.536 174.900 0.088 0.000 0.983 387 G CA 0.766 45.923 45.100 0.095 0.000 0.676 387 G HN 0.485 nan 8.290 nan 0.000 0.528 388 E N -0.189 120.067 120.200 0.094 0.000 2.371 388 E HA 0.512 4.872 4.350 0.018 0.000 0.194 388 E C 1.320 177.933 176.600 0.021 0.000 1.012 388 E CA 1.013 57.455 56.400 0.071 0.000 0.860 388 E CB 0.024 29.779 29.700 0.092 0.000 0.811 388 E HN 0.988 nan 8.360 nan 0.000 0.502 389 A N -0.375 122.441 122.820 -0.006 0.000 2.527 389 A HA 0.433 4.764 4.320 0.018 0.000 0.293 389 A C -0.681 176.863 177.584 -0.066 0.000 1.117 389 A CA -0.699 51.311 52.037 -0.045 0.000 0.723 389 A CB 1.368 20.326 19.000 -0.069 0.000 1.313 389 A HN 0.064 nan 8.150 nan 0.000 0.411 390 D N -0.557 119.779 120.400 -0.108 0.000 2.461 390 D HA 0.444 5.095 4.640 0.018 0.000 0.266 390 D C 0.429 176.600 176.300 -0.215 0.000 1.085 390 D CA 1.368 55.299 54.000 -0.115 0.000 0.887 390 D CB 1.105 41.872 40.800 -0.055 0.000 1.309 390 D HN 0.859 nan 8.370 nan 0.000 0.498 391 A N 0.635 123.201 122.820 -0.424 0.000 2.612 391 A HA 0.795 5.126 4.320 0.018 0.000 0.293 391 A C -1.440 175.409 177.584 -1.226 0.000 1.075 391 A CA -0.688 50.930 52.037 -0.699 0.000 0.680 391 A CB 1.652 20.154 19.000 -0.830 0.000 1.279 391 A HN 0.073 nan 8.150 nan 0.000 0.411 392 M N -0.629 118.384 119.600 -0.978 0.000 2.605 392 M HA 0.587 5.077 4.480 0.018 0.000 0.281 392 M C -0.711 175.479 176.300 -0.184 0.000 1.166 392 M CA -0.458 54.441 55.300 -0.669 0.000 0.875 392 M CB 1.616 33.977 32.600 -0.398 0.000 1.732 392 M HN 0.676 nan 8.290 nan 0.000 0.504 393 S N 1.651 117.392 115.700 0.068 0.000 2.475 393 S HA 0.803 5.284 4.470 0.018 0.000 0.281 393 S C -0.937 173.723 174.600 0.100 0.000 1.198 393 S CA -0.520 57.788 58.200 0.180 0.000 1.063 393 S CB 0.332 63.681 63.200 0.248 0.000 0.972 393 S HN 0.605 nan 8.310 nan 0.000 0.486 394 L N 3.056 124.338 121.223 0.098 0.000 2.333 394 L HA 0.505 4.856 4.340 0.018 0.000 0.263 394 L C -0.275 176.553 176.870 -0.071 0.000 1.014 394 L CA -1.117 53.746 54.840 0.039 0.000 0.820 394 L CB 1.992 44.100 42.059 0.081 0.000 1.352 394 L HN 0.623 nan 8.230 nan 0.000 0.421 395 D N 0.148 120.427 120.400 -0.201 0.000 2.399 395 D HA 0.114 4.765 4.640 0.018 0.000 0.241 395 D C 1.287 177.640 176.300 0.088 0.000 1.133 395 D CA 0.454 54.206 54.000 -0.415 0.000 0.890 395 D CB 1.700 42.400 40.800 -0.167 0.000 1.201 395 D HN 0.612 nan 8.370 nan 0.000 0.432 396 G N 2.361 111.310 108.800 0.249 0.000 2.499 396 G HA2 -0.242 3.728 3.960 0.018 0.000 0.221 396 G HA3 -0.242 3.728 3.960 0.018 0.000 0.221 396 G C 1.349 176.487 174.900 0.396 0.000 1.109 396 G CA 0.678 45.977 45.100 0.333 0.000 0.749 396 G HN 0.628 nan 8.290 nan 0.000 0.568 397 G N -0.466 108.490 108.800 0.260 0.000 2.422 397 G HA2 -0.108 3.863 3.960 0.018 0.000 0.218 397 G HA3 -0.108 3.863 3.960 0.018 0.000 0.218 397 G C 1.509 176.335 174.900 -0.123 0.000 1.140 397 G CA 0.716 45.844 45.100 0.048 0.000 0.775 397 G HN 0.458 nan 8.290 nan 0.000 0.545 398 Y N -0.021 120.370 120.300 0.152 0.000 2.397 398 Y HA 0.127 4.688 4.550 0.019 0.000 0.292 398 Y C 2.838 178.797 175.900 0.099 0.000 1.115 398 Y CA -0.031 58.121 58.100 0.088 0.000 1.208 398 Y CB -0.200 38.273 38.460 0.022 0.000 1.046 398 Y HN 0.028 nan 8.280 nan 0.000 0.552 399 V N -0.551 119.524 119.914 0.268 0.000 2.407 399 V HA -0.331 3.800 4.120 0.018 0.000 0.248 399 V C 2.034 178.252 176.094 0.207 0.000 1.055 399 V CA 2.064 64.508 62.300 0.240 0.000 1.049 399 V CB -0.781 31.231 31.823 0.315 0.000 0.662 399 V HN 0.484 nan 8.190 nan 0.000 0.455 400 Y N 1.373 121.764 120.300 0.152 0.000 2.089 400 Y HA -0.268 4.290 4.550 0.014 0.000 0.282 400 Y C 2.699 178.481 175.900 -0.197 0.000 1.139 400 Y CA 2.463 60.597 58.100 0.056 0.000 1.123 400 Y CB -0.726 37.816 38.460 0.136 0.000 0.980 400 Y HN 0.214 nan 8.280 nan 0.000 0.493 401 T N 1.020 115.562 114.554 -0.020 0.000 2.635 401 T HA -0.294 4.067 4.350 0.018 0.000 0.267 401 T C 2.084 176.679 174.700 -0.176 0.000 1.040 401 T CA 1.981 64.031 62.100 -0.082 0.000 1.156 401 T CB -1.016 67.908 68.868 0.094 0.000 0.863 401 T HN 0.528 nan 8.240 nan 0.000 0.430 402 A N 1.173 123.939 122.820 -0.090 0.000 1.978 402 A HA 0.069 4.400 4.320 0.018 0.000 0.220 402 A C 2.587 180.044 177.584 -0.212 0.000 1.170 402 A CA 1.958 53.934 52.037 -0.102 0.000 0.636 402 A CB -1.267 17.708 19.000 -0.040 0.000 0.810 402 A HN 0.545 nan 8.150 nan 0.000 0.448 403 G N -0.612 107.960 108.800 -0.380 0.000 2.408 403 G HA2 -0.123 3.848 3.960 0.018 0.000 0.215 403 G HA3 -0.123 3.848 3.960 0.018 0.000 0.215 403 G C 1.495 175.908 174.900 -0.811 0.000 1.156 403 G CA 0.657 45.369 45.100 -0.646 0.000 0.793 403 G HN 0.444 nan 8.290 nan 0.000 0.535 404 K N -0.004 119.872 120.400 -0.872 0.000 2.442 404 K HA 0.015 4.346 4.320 0.018 0.000 0.198 404 K C 1.725 178.152 176.600 -0.288 0.000 1.042 404 K CA 0.352 56.297 56.287 -0.569 0.000 0.958 404 K CB -0.192 32.003 32.500 -0.507 0.000 0.766 404 K HN 0.330 nan 8.250 nan 0.000 0.474 405 c N -0.100 118.351 118.600 -0.249 0.000 2.791 405 c HA 0.223 4.804 4.570 0.018 0.000 0.270 405 c C 1.544 175.568 174.090 -0.109 0.000 1.257 405 c CA 0.296 56.542 56.329 -0.139 0.000 1.699 405 c CB -0.492 41.955 42.510 -0.106 0.000 1.904 405 c HN 0.720 nan 8.230 nan 0.000 0.603 406 G N 0.588 109.316 108.800 -0.121 0.000 2.176 406 G HA2 -0.182 3.789 3.960 0.018 0.000 0.232 406 G HA3 -0.182 3.789 3.960 0.018 0.000 0.232 406 G C 0.031 174.904 174.900 -0.046 0.000 0.986 406 G CA -0.309 44.751 45.100 -0.066 0.000 0.643 406 G HN 0.462 nan 8.290 nan 0.000 0.522 407 L N 1.152 122.338 121.223 -0.062 0.000 2.417 407 L HA 0.627 4.978 4.340 0.018 0.000 0.268 407 L C 1.078 177.938 176.870 -0.017 0.000 1.158 407 L CA -0.703 54.111 54.840 -0.044 0.000 0.819 407 L CB 1.343 43.365 42.059 -0.060 0.000 1.112 407 L HN 0.280 nan 8.230 nan 0.000 0.458 408 V N 0.238 120.150 119.914 -0.003 0.000 2.815 408 V HA 0.620 4.751 4.120 0.018 0.000 0.314 408 V C -2.524 173.565 176.094 -0.008 0.000 1.064 408 V CA -2.455 59.857 62.300 0.020 0.000 0.952 408 V CB 1.516 33.357 31.823 0.029 0.000 1.020 408 V HN 0.559 nan 8.190 nan 0.000 0.439 409 P HA 0.238 nan 4.420 nan 0.000 0.271 409 P C 0.269 177.518 177.300 -0.085 0.000 1.220 409 P CA 0.106 63.129 63.100 -0.128 0.000 0.768 409 P CB 1.728 33.252 31.700 -0.293 0.000 0.848 410 V N 3.492 123.372 119.914 -0.057 0.000 2.854 410 V HA 0.212 4.343 4.120 0.018 0.000 0.236 410 V C 0.963 177.057 176.094 -0.000 0.000 1.157 410 V CA 0.818 63.117 62.300 -0.003 0.000 1.187 410 V CB -0.240 31.608 31.823 0.042 0.000 0.949 410 V HN 0.389 nan 8.190 nan 0.000 0.488 411 L N -0.417 120.816 121.223 0.017 0.000 2.424 411 L HA 0.850 5.201 4.340 0.018 0.000 0.258 411 L C -0.811 176.073 176.870 0.023 0.000 0.995 411 L CA -0.614 54.244 54.840 0.030 0.000 0.821 411 L CB 2.140 44.250 42.059 0.086 0.000 1.383 411 L HN 0.167 nan 8.230 nan 0.000 0.410 412 A N 0.842 123.676 122.820 0.024 0.000 2.337 412 A HA 0.608 4.939 4.320 0.018 0.000 0.331 412 A C -0.652 176.923 177.584 -0.014 0.000 1.137 412 A CA -0.555 51.515 52.037 0.055 0.000 0.807 412 A CB 0.981 20.084 19.000 0.172 0.000 1.250 412 A HN 0.742 nan 8.150 nan 0.000 0.468 413 E N 1.433 121.606 120.200 -0.044 0.000 2.324 413 E HA 0.067 4.428 4.350 0.018 0.000 0.271 413 E C -0.755 175.471 176.600 -0.623 0.000 1.028 413 E CA -0.140 56.080 56.400 -0.301 0.000 0.890 413 E CB 0.516 30.082 29.700 -0.223 0.000 1.004 413 E HN 0.471 nan 8.360 nan 0.000 0.431 414 N N 2.822 121.191 118.700 -0.553 0.000 2.419 414 N HA 0.183 4.933 4.740 0.018 0.000 0.277 414 N C -1.631 173.578 175.510 -0.503 0.000 1.006 414 N CA -0.245 52.534 53.050 -0.451 0.000 0.923 414 N CB 0.490 38.851 38.487 -0.209 0.000 1.140 414 N HN 0.256 nan 8.380 nan 0.000 0.488 415 Y N 0.546 120.799 120.300 -0.079 0.000 2.528 415 Y HA 0.353 4.914 4.550 0.018 0.000 0.335 415 Y C 0.816 176.672 175.900 -0.072 0.000 1.093 415 Y CA -1.135 56.904 58.100 -0.102 0.000 1.134 415 Y CB 0.668 39.062 38.460 -0.109 0.000 1.253 415 Y HN 0.305 nan 8.280 nan 0.000 0.478 416 K N 2.023 122.477 120.400 0.091 0.000 2.476 416 K HA -0.038 4.293 4.320 0.018 0.000 0.273 416 K C 0.062 176.683 176.600 0.034 0.000 1.056 416 K CA 0.217 56.523 56.287 0.031 0.000 1.150 416 K CB 0.233 32.737 32.500 0.007 0.000 0.838 416 K HN 0.903 nan 8.250 nan 0.000 0.486 417 S N 2.822 118.531 115.700 0.015 0.000 2.606 417 S HA 0.026 4.507 4.470 0.018 0.000 0.257 417 S C 1.323 175.925 174.600 0.003 0.000 1.327 417 S CA 0.128 58.335 58.200 0.011 0.000 0.984 417 S CB 1.058 64.259 63.200 0.003 0.000 0.941 417 S HN 0.764 nan 8.310 nan 0.000 0.576 418 Q N -1.071 118.729 119.800 0.000 0.000 2.518 418 Q HA 0.396 4.747 4.340 0.018 0.000 0.217 418 Q C 0.925 176.921 176.000 -0.007 0.000 0.974 418 Q CA 1.446 57.246 55.803 -0.006 0.000 0.971 418 Q CB -2.219 26.515 28.738 -0.007 0.000 0.988 418 Q HN 2.157 nan 8.270 nan 0.000 0.536 419 Q N -1.707 118.089 119.800 -0.006 0.000 3.050 419 Q HA -0.050 4.301 4.340 0.018 0.000 0.074 419 Q C 0.664 176.660 176.000 -0.007 0.000 1.613 419 Q CA 0.735 56.534 55.803 -0.007 0.000 0.348 419 Q CB -2.482 26.251 28.738 -0.008 0.000 0.599 419 Q HN 1.094 nan 8.270 nan 0.000 0.321 420 S N -0.174 115.522 115.700 -0.006 0.000 2.891 420 S HA 0.517 4.998 4.470 0.018 0.000 0.247 420 S C 1.180 175.776 174.600 -0.006 0.000 1.063 420 S CA 0.926 59.122 58.200 -0.007 0.000 0.857 420 S CB 0.646 63.842 63.200 -0.006 0.000 0.800 420 S HN 2.162 nan 8.310 nan 0.000 0.540 421 S N 1.342 117.038 115.700 -0.006 0.000 3.081 421 S HA 0.602 5.083 4.470 0.018 0.000 0.316 421 S C -1.137 173.459 174.600 -0.007 0.000 1.089 421 S CA -0.492 57.705 58.200 -0.006 0.000 0.897 421 S CB 0.561 63.758 63.200 -0.005 0.000 1.358 421 S HN 0.249 nan 8.310 nan 0.000 0.678 422 D N 0.663 121.058 120.400 -0.008 0.000 2.415 422 D HA 0.463 5.114 4.640 0.018 0.000 0.265 422 D C -2.838 173.456 176.300 -0.010 0.000 1.206 422 D CA -1.330 52.664 54.000 -0.009 0.000 1.113 422 D CB -1.518 39.276 40.800 -0.009 0.000 1.192 422 D HN 0.354 nan 8.370 nan 0.000 0.586 423 P HA 0.086 nan 4.420 nan 0.000 0.257 423 P C -0.870 176.425 177.300 -0.009 0.000 1.359 423 P CA 0.175 63.269 63.100 -0.010 0.000 1.239 423 P CB -0.407 31.286 31.700 -0.011 0.000 1.549 424 D N 5.139 125.534 120.400 -0.009 0.000 2.346 424 D HA 0.014 4.665 4.640 0.018 0.000 0.260 424 D C -1.006 175.291 176.300 -0.006 0.000 1.252 424 D CA -2.142 51.854 54.000 -0.007 0.000 0.895 424 D CB 0.698 41.494 40.800 -0.007 0.000 1.097 424 D HN 0.223 nan 8.370 nan 0.000 0.489 425 P HA -0.070 nan 4.420 nan 0.000 0.234 425 P C -0.114 177.187 177.300 0.001 0.000 1.167 425 P CA 0.690 63.788 63.100 -0.003 0.000 0.763 425 P CB 0.266 31.964 31.700 -0.004 0.000 0.835 426 N N -1.079 117.624 118.700 0.005 0.000 2.338 426 N HA 0.059 4.810 4.740 0.018 0.000 0.251 426 N C 1.096 176.616 175.510 0.016 0.000 1.199 426 N CA -0.339 52.719 53.050 0.013 0.000 0.879 426 N CB -0.154 38.343 38.487 0.018 0.000 1.159 426 N HN 0.069 nan 8.380 nan 0.000 0.514 427 c N -0.027 118.575 118.600 0.004 0.000 2.413 427 c HA -0.024 4.557 4.570 0.018 0.000 0.292 427 c C 2.192 176.282 174.090 -0.001 0.000 1.435 427 c CA 0.572 56.897 56.329 -0.006 0.000 1.791 427 c CB -1.069 41.429 42.510 -0.020 0.000 1.784 427 c HN 0.263 nan 8.230 nan 0.000 0.548 428 V N 0.317 120.236 119.914 0.010 0.000 2.649 428 V HA -0.025 4.106 4.120 0.018 0.000 0.248 428 V C 1.929 178.038 176.094 0.026 0.000 1.054 428 V CA 2.135 64.440 62.300 0.009 0.000 1.073 428 V CB -0.411 31.416 31.823 0.007 0.000 0.699 428 V HN 0.555 nan 8.190 nan 0.000 0.463 429 D N -0.801 119.640 120.400 0.069 0.000 2.407 429 D HA 0.069 4.720 4.640 0.018 0.000 0.208 429 D C 1.167 177.634 176.300 0.279 0.000 1.083 429 D CA -0.177 53.926 54.000 0.171 0.000 0.844 429 D CB 0.333 41.227 40.800 0.156 0.000 0.967 429 D HN 0.234 nan 8.370 nan 0.000 0.506 430 R N 2.563 123.145 120.500 0.137 0.000 2.446 430 R HA 0.089 4.440 4.340 0.018 0.000 0.314 430 R C -2.552 173.835 176.300 0.145 0.000 1.003 430 R CA -1.093 55.062 56.100 0.091 0.000 1.018 430 R CB 0.312 30.634 30.300 0.037 0.000 0.945 430 R HN -0.190 nan 8.270 nan 0.000 0.419 431 P HA -0.109 nan 4.420 nan 0.000 0.267 431 P C -0.386 176.959 177.300 0.075 0.000 1.200 431 P CA -0.148 63.025 63.100 0.121 0.000 0.772 431 P CB 0.513 32.173 31.700 -0.065 0.000 0.855 432 V N 0.526 120.496 119.914 0.093 0.000 2.963 432 V HA 0.133 4.264 4.120 0.018 0.000 0.306 432 V C 0.818 176.924 176.094 0.020 0.000 1.077 432 V CA 0.339 62.664 62.300 0.040 0.000 1.124 432 V CB 0.407 32.265 31.823 0.059 0.000 0.987 432 V HN 0.528 nan 8.190 nan 0.000 0.487 433 E N 2.134 122.349 120.200 0.025 0.000 2.490 433 E HA 0.445 4.806 4.350 0.018 0.000 0.209 433 E C 0.895 177.506 176.600 0.018 0.000 0.971 433 E CA 0.479 56.889 56.400 0.016 0.000 0.988 433 E CB 0.877 30.591 29.700 0.023 0.000 1.029 433 E HN 1.425 nan 8.360 nan 0.000 0.496 434 G N 0.940 109.783 108.800 0.071 0.000 2.756 434 G HA2 -0.227 3.744 3.960 0.018 0.000 0.678 434 G HA3 -0.227 3.744 3.960 0.018 0.000 0.678 434 G C -0.913 174.090 174.900 0.172 0.000 1.349 434 G CA -0.393 44.741 45.100 0.057 0.000 0.847 434 G HN 0.176 nan 8.290 nan 0.000 0.548 435 Y N -2.163 118.137 120.300 0.001 0.000 2.562 435 Y HA 0.851 5.413 4.550 0.019 0.000 0.343 435 Y C -0.390 175.420 175.900 -0.151 0.000 1.025 435 Y CA -2.147 55.894 58.100 -0.099 0.000 1.082 435 Y CB 1.329 39.673 38.460 -0.193 0.000 1.264 435 Y HN 0.548 nan 8.280 nan 0.000 0.478 436 L N 2.918 124.103 121.223 -0.064 0.000 2.275 436 L HA 0.688 5.039 4.340 0.018 0.000 0.288 436 L C 0.118 176.965 176.870 -0.037 0.000 1.046 436 L CA -1.031 53.686 54.840 -0.204 0.000 0.805 436 L CB 0.924 42.810 42.059 -0.288 0.000 1.193 436 L HN 0.932 nan 8.230 nan 0.000 0.426 437 A N 4.587 127.395 122.820 -0.020 0.000 2.362 437 A HA 0.639 4.969 4.320 0.018 0.000 0.276 437 A C -0.266 177.385 177.584 0.111 0.000 1.153 437 A CA -0.263 51.830 52.037 0.093 0.000 0.813 437 A CB 0.260 19.300 19.000 0.068 0.000 1.081 437 A HN 0.719 nan 8.150 nan 0.000 0.507 438 V N -0.842 119.153 119.914 0.134 0.000 3.078 438 V HA 0.945 5.076 4.120 0.018 0.000 0.311 438 V C -0.158 176.030 176.094 0.157 0.000 1.138 438 V CA -0.516 61.853 62.300 0.117 0.000 1.007 438 V CB 1.608 33.471 31.823 0.067 0.000 1.045 438 V HN 1.646 nan 8.190 nan 0.000 0.432 439 A N 2.358 125.258 122.820 0.134 0.000 2.267 439 A HA 0.822 5.153 4.320 0.018 0.000 0.315 439 A C -0.530 177.070 177.584 0.026 0.000 1.297 439 A CA -0.601 51.482 52.037 0.076 0.000 0.865 439 A CB 0.954 20.120 19.000 0.278 0.000 1.165 439 A HN 1.344 nan 8.150 nan 0.000 0.513 440 V N 3.435 123.331 119.914 -0.030 0.000 2.481 440 V HA 0.631 4.762 4.120 0.018 0.000 0.286 440 V C 0.350 176.484 176.094 0.067 0.000 1.042 440 V CA -0.300 62.035 62.300 0.058 0.000 0.928 440 V CB 1.017 32.897 31.823 0.095 0.000 0.986 440 V HN 1.034 nan 8.190 nan 0.000 0.462 441 V N 2.056 122.064 119.914 0.156 0.000 3.130 441 V HA 0.666 4.797 4.120 0.018 0.000 0.310 441 V C -0.432 175.799 176.094 0.228 0.000 1.158 441 V CA -1.469 60.911 62.300 0.134 0.000 1.029 441 V CB 2.091 33.960 31.823 0.078 0.000 1.057 441 V HN 0.763 nan 8.190 nan 0.000 0.436 442 R N 1.231 121.812 120.500 0.134 0.000 2.442 442 R HA 0.331 4.682 4.340 0.018 0.000 0.291 442 R C 1.456 177.729 176.300 -0.046 0.000 1.069 442 R CA -0.322 55.771 56.100 -0.012 0.000 1.022 442 R CB 0.646 30.919 30.300 -0.044 0.000 0.976 442 R HN 0.787 nan 8.270 nan 0.000 0.443 443 R N 1.880 122.302 120.500 -0.131 0.000 2.096 443 R HA -0.201 4.150 4.340 0.018 0.000 0.240 443 R C 1.583 177.850 176.300 -0.055 0.000 1.139 443 R CA 2.481 58.535 56.100 -0.076 0.000 0.952 443 R CB -0.241 29.991 30.300 -0.113 0.000 0.854 443 R HN 0.771 nan 8.270 nan 0.000 0.436 444 S N 0.007 115.661 115.700 -0.077 0.000 2.465 444 S HA -0.114 4.367 4.470 0.018 0.000 0.241 444 S C 0.379 174.964 174.600 -0.024 0.000 1.000 444 S CA 1.053 59.224 58.200 -0.049 0.000 0.964 444 S CB -0.066 63.098 63.200 -0.059 0.000 0.763 444 S HN 0.210 nan 8.310 nan 0.000 0.512 445 D N 2.513 122.905 120.400 -0.013 0.000 2.713 445 D HA 0.233 4.884 4.640 0.018 0.000 0.229 445 D C 1.224 177.531 176.300 0.011 0.000 1.136 445 D CA 0.189 54.191 54.000 0.003 0.000 1.010 445 D CB 0.401 41.209 40.800 0.014 0.000 1.084 445 D HN 0.528 nan 8.370 nan 0.000 0.495 446 T N -2.825 111.733 114.554 0.006 0.000 2.849 446 T HA -0.175 4.186 4.350 0.018 0.000 0.270 446 T C 1.849 176.560 174.700 0.019 0.000 1.066 446 T CA 0.884 62.990 62.100 0.011 0.000 1.130 446 T CB -0.049 68.821 68.868 0.005 0.000 0.864 446 T HN 0.096 nan 8.240 nan 0.000 0.481 447 S N 1.031 116.742 115.700 0.019 0.000 2.453 447 S HA 0.189 4.670 4.470 0.018 0.000 0.231 447 S C 0.732 175.349 174.600 0.029 0.000 1.005 447 S CA -0.103 58.109 58.200 0.021 0.000 0.949 447 S CB -0.324 62.885 63.200 0.016 0.000 0.774 447 S HN 0.304 nan 8.310 nan 0.000 0.510 448 L N 4.074 125.319 121.223 0.036 0.000 2.361 448 L HA 0.368 4.719 4.340 0.018 0.000 0.278 448 L C 0.438 177.351 176.870 0.072 0.000 1.113 448 L CA 0.767 55.637 54.840 0.049 0.000 0.849 448 L CB -0.011 42.078 42.059 0.050 0.000 1.155 448 L HN 0.353 nan 8.230 nan 0.000 0.452 449 T N 1.410 116.013 114.554 0.081 0.000 2.838 449 T HA 0.203 4.564 4.350 0.018 0.000 0.292 449 T C 0.984 175.791 174.700 0.178 0.000 1.113 449 T CA -0.653 61.525 62.100 0.131 0.000 1.008 449 T CB 0.723 69.651 68.868 0.100 0.000 1.259 449 T HN 0.658 nan 8.240 nan 0.000 0.520 450 W N 2.036 123.375 121.300 0.066 0.000 2.302 450 W HA -0.236 4.434 4.660 0.017 0.000 0.320 450 W C 1.537 178.098 176.519 0.071 0.000 1.241 450 W CA 2.324 59.720 57.345 0.086 0.000 1.264 450 W CB -0.298 29.205 29.460 0.072 0.000 1.154 450 W HN 0.880 nan 8.180 nan 0.000 0.483 451 N N 0.224 118.876 118.700 -0.079 0.000 2.571 451 N HA -0.123 4.627 4.740 0.018 0.000 0.189 451 N C 1.178 176.601 175.510 -0.146 0.000 1.154 451 N CA 1.296 54.251 53.050 -0.159 0.000 0.907 451 N CB -0.277 38.190 38.487 -0.033 0.000 0.977 451 N HN 0.100 nan 8.380 nan 0.000 0.449 452 S N -1.167 114.472 115.700 -0.102 0.000 2.730 452 S HA 0.164 4.645 4.470 0.018 0.000 0.244 452 S C 1.171 175.736 174.600 -0.058 0.000 1.022 452 S CA -0.564 57.595 58.200 -0.069 0.000 1.014 452 S CB 0.262 63.450 63.200 -0.020 0.000 0.963 452 S HN 0.060 nan 8.310 nan 0.000 0.540 453 V N 2.034 121.884 119.914 -0.106 0.000 2.488 453 V HA 0.144 4.275 4.120 0.018 0.000 0.246 453 V C 0.567 176.688 176.094 0.045 0.000 1.046 453 V CA 0.963 63.267 62.300 0.007 0.000 1.053 453 V CB -0.434 31.418 31.823 0.048 0.000 0.679 453 V HN 0.517 nan 8.190 nan 0.000 0.458 454 K N 0.711 120.997 120.400 -0.191 0.000 2.511 454 K HA 0.304 4.635 4.320 0.018 0.000 0.280 454 K C 1.052 177.558 176.600 -0.156 0.000 1.008 454 K CA 0.755 56.844 56.287 -0.330 0.000 1.050 454 K CB -0.102 32.176 32.500 -0.368 0.000 0.889 454 K HN 0.490 nan 8.250 nan 0.000 0.484 455 G N 1.989 110.709 108.800 -0.134 0.000 2.199 455 G HA2 -0.302 3.669 3.960 0.018 0.000 0.254 455 G HA3 -0.302 3.669 3.960 0.018 0.000 0.254 455 G C 0.130 175.103 174.900 0.121 0.000 0.982 455 G CA 0.349 45.452 45.100 0.004 0.000 0.632 455 G HN 0.547 nan 8.290 nan 0.000 0.529 456 K N 0.093 120.626 120.400 0.221 0.000 2.520 456 K HA 0.636 4.967 4.320 0.018 0.000 0.256 456 K C 0.518 177.294 176.600 0.293 0.000 1.033 456 K CA -0.582 55.835 56.287 0.217 0.000 1.007 456 K CB 0.552 33.154 32.500 0.169 0.000 1.330 456 K HN 0.129 nan 8.250 nan 0.000 0.507 457 K N 0.789 121.291 120.400 0.171 0.000 2.156 457 K HA 0.239 4.570 4.320 0.018 0.000 0.271 457 K C -0.617 175.977 176.600 -0.009 0.000 0.995 457 K CA -0.511 55.851 56.287 0.126 0.000 0.890 457 K CB 1.600 34.144 32.500 0.072 0.000 1.073 457 K HN 0.616 nan 8.250 nan 0.000 0.454 458 S N 0.384 116.024 115.700 -0.100 0.000 2.638 458 S HA 0.614 5.095 4.470 0.018 0.000 0.302 458 S C -0.657 173.835 174.600 -0.179 0.000 1.096 458 S CA -0.862 57.135 58.200 -0.338 0.000 0.953 458 S CB 1.248 63.943 63.200 -0.843 0.000 1.107 458 S HN 0.618 nan 8.310 nan 0.000 0.503 459 c N 2.294 120.691 118.600 -0.338 0.000 2.397 459 c HA 0.660 5.241 4.570 0.018 0.000 0.325 459 c C -0.563 173.393 174.090 -0.224 0.000 1.201 459 c CA -0.557 55.662 56.329 -0.183 0.000 1.377 459 c CB -0.017 42.334 42.510 -0.265 0.000 2.038 459 c HN 0.919 nan 8.230 nan 0.000 0.457 460 H N 1.044 120.193 119.070 0.131 0.000 2.622 460 H HA 0.288 4.855 4.556 0.018 0.000 0.363 460 H C 0.929 176.316 175.328 0.098 0.000 1.151 460 H CA 0.010 56.194 56.048 0.226 0.000 1.184 460 H CB 2.140 32.108 29.762 0.343 0.000 1.643 460 H HN 0.714 nan 8.280 nan 0.000 0.531 461 T N 0.582 115.231 114.554 0.158 0.000 2.595 461 T HA 0.053 4.414 4.350 0.018 0.000 0.264 461 T C 0.841 175.473 174.700 -0.113 0.000 1.058 461 T CA 1.024 63.069 62.100 -0.092 0.000 1.166 461 T CB 0.051 68.791 68.868 -0.212 0.000 0.863 461 T HN 0.723 nan 8.240 nan 0.000 0.415 462 A N -0.717 122.120 122.820 0.028 0.000 2.586 462 A HA 0.617 4.948 4.320 0.018 0.000 0.291 462 A C -0.854 176.689 177.584 -0.069 0.000 1.062 462 A CA -0.558 51.499 52.037 0.033 0.000 0.666 462 A CB 1.093 20.163 19.000 0.118 0.000 1.281 462 A HN 0.441 nan 8.150 nan 0.000 0.421 463 V N 1.820 121.529 119.914 -0.343 0.000 2.740 463 V HA 0.356 4.487 4.120 0.018 0.000 0.303 463 V C 0.427 176.181 176.094 -0.567 0.000 1.054 463 V CA 1.867 63.567 62.300 -1.000 0.000 1.106 463 V CB 0.584 31.787 31.823 -1.033 0.000 0.957 463 V HN 1.041 nan 8.190 nan 0.000 0.486 464 D N 2.274 122.287 120.400 -0.645 0.000 3.006 464 D HA -0.119 4.532 4.640 0.018 0.000 0.205 464 D C 0.276 176.447 176.300 -0.215 0.000 1.075 464 D CA 0.805 54.596 54.000 -0.348 0.000 1.000 464 D CB -0.533 39.978 40.800 -0.482 0.000 1.097 464 D HN 0.635 nan 8.370 nan 0.000 0.426 465 R N 0.279 120.787 120.500 0.012 0.000 2.598 465 R HA 0.522 4.873 4.340 0.018 0.000 0.279 465 R C 1.447 177.875 176.300 0.214 0.000 0.984 465 R CA -0.386 55.783 56.100 0.115 0.000 0.999 465 R CB 0.293 30.673 30.300 0.134 0.000 1.114 465 R HN -0.134 nan 8.270 nan 0.000 0.493 466 T N 1.507 116.227 114.554 0.277 0.000 2.595 466 T HA -0.223 4.138 4.350 0.018 0.000 0.264 466 T C 1.909 176.769 174.700 0.267 0.000 1.058 466 T CA 2.165 64.439 62.100 0.291 0.000 1.166 466 T CB -0.216 68.799 68.868 0.244 0.000 0.863 466 T HN 0.719 nan 8.240 nan 0.000 0.415 467 A N 1.293 124.329 122.820 0.359 0.000 1.898 467 A HA 0.205 4.536 4.320 0.018 0.000 0.216 467 A C 2.584 180.362 177.584 0.323 0.000 1.181 467 A CA 1.665 53.913 52.037 0.352 0.000 0.620 467 A CB -1.208 18.120 19.000 0.547 0.000 0.819 467 A HN 0.542 nan 8.150 nan 0.000 0.442 468 G N -3.464 105.532 108.800 0.326 0.000 2.712 468 G HA2 0.066 4.037 3.960 0.018 0.000 0.212 468 G HA3 0.066 4.037 3.960 0.018 0.000 0.212 468 G C 1.031 176.220 174.900 0.482 0.000 1.142 468 G CA 0.959 46.280 45.100 0.369 0.000 0.789 468 G HN 0.635 nan 8.290 nan 0.000 0.535 469 W N -0.582 120.767 121.300 0.082 0.000 5.465 469 W HA -0.002 4.667 4.660 0.016 0.000 0.160 469 W C 1.012 177.466 176.519 -0.109 0.000 1.373 469 W CA 0.301 57.626 57.345 -0.034 0.000 1.891 469 W CB -0.507 28.902 29.460 -0.084 0.000 0.552 469 W HN 0.071 nan 8.180 nan 0.000 1.112 470 N N 2.052 120.844 118.700 0.154 0.000 2.091 470 N HA -0.203 4.548 4.740 0.018 0.000 0.193 470 N C 1.648 177.113 175.510 -0.076 0.000 1.021 470 N CA 2.634 55.673 53.050 -0.017 0.000 0.862 470 N CB -0.874 37.625 38.487 0.019 0.000 1.018 470 N HN 0.290 nan 8.380 nan 0.000 0.429 471 I N 1.426 121.994 120.570 -0.004 0.000 2.072 471 I HA -0.176 4.005 4.170 0.018 0.000 0.235 471 I C -0.579 175.510 176.117 -0.047 0.000 1.058 471 I CA 1.170 62.472 61.300 0.003 0.000 1.320 471 I CB -1.409 36.616 38.000 0.043 0.000 1.047 471 I HN 0.136 nan 8.210 nan 0.000 0.397 472 P HA -0.184 nan 4.420 nan 0.000 0.213 472 P C 1.730 178.977 177.300 -0.089 0.000 1.170 472 P CA 1.897 64.891 63.100 -0.176 0.000 0.898 472 P CB -0.177 30.970 31.700 -0.921 0.000 0.787 473 M N -0.629 118.764 119.600 -0.345 0.000 2.175 473 M HA 0.005 4.496 4.480 0.018 0.000 0.264 473 M C 2.486 178.783 176.300 -0.006 0.000 1.063 473 M CA 1.702 56.798 55.300 -0.340 0.000 1.119 473 M CB -2.527 29.354 32.600 -1.197 0.000 1.377 473 M HN 0.007 nan 8.290 nan 0.000 0.415 474 G N 0.478 109.239 108.800 -0.065 0.000 2.446 474 G HA2 -0.170 3.801 3.960 0.018 0.000 0.217 474 G HA3 -0.170 3.801 3.960 0.018 0.000 0.217 474 G C 1.749 176.783 174.900 0.223 0.000 1.168 474 G CA 0.585 45.739 45.100 0.090 0.000 0.771 474 G HN 0.408 nan 8.290 nan 0.000 0.551 475 L N -0.067 121.263 121.223 0.179 0.000 2.046 475 L HA -0.036 4.315 4.340 0.018 0.000 0.208 475 L C 2.950 179.975 176.870 0.258 0.000 1.077 475 L CA 0.628 55.599 54.840 0.218 0.000 0.747 475 L CB -0.330 41.876 42.059 0.244 0.000 0.896 475 L HN 0.205 nan 8.230 nan 0.000 0.432 476 L N -1.604 119.791 121.223 0.286 0.000 2.005 476 L HA -0.233 4.118 4.340 0.018 0.000 0.207 476 L C 2.590 179.536 176.870 0.127 0.000 1.072 476 L CA 1.312 56.235 54.840 0.139 0.000 0.744 476 L CB -0.712 41.416 42.059 0.115 0.000 0.895 476 L HN 0.171 nan 8.230 nan 0.000 0.433 477 F N 1.862 122.005 119.950 0.322 0.000 2.091 477 F HA -0.323 4.213 4.527 0.014 0.000 0.299 477 F C 2.303 178.185 175.800 0.136 0.000 1.103 477 F CA 2.214 60.419 58.000 0.342 0.000 1.228 477 F CB -0.476 38.793 39.000 0.447 0.000 0.984 477 F HN 0.140 nan 8.300 nan 0.000 0.477 478 N N -0.609 118.162 118.700 0.118 0.000 2.430 478 N HA -0.199 4.552 4.740 0.018 0.000 0.186 478 N C 1.557 177.011 175.510 -0.092 0.000 1.032 478 N CA 1.493 54.542 53.050 -0.002 0.000 0.893 478 N CB -0.023 38.515 38.487 0.085 0.000 0.957 478 N HN 0.577 nan 8.380 nan 0.000 0.442 479 Q N -1.445 118.291 119.800 -0.106 0.000 2.159 479 Q HA 0.003 4.354 4.340 0.018 0.000 0.194 479 Q C 2.230 178.115 176.000 -0.192 0.000 0.968 479 Q CA 1.524 57.255 55.803 -0.120 0.000 0.837 479 Q CB -0.210 28.465 28.738 -0.105 0.000 0.920 479 Q HN 0.496 nan 8.270 nan 0.000 0.485 480 T N -2.094 112.304 114.554 -0.261 0.000 2.812 480 T HA 0.038 4.399 4.350 0.018 0.000 0.264 480 T C 1.584 176.099 174.700 -0.309 0.000 1.042 480 T CA 1.145 63.079 62.100 -0.277 0.000 1.140 480 T CB -0.315 68.342 68.868 -0.351 0.000 0.870 480 T HN 0.544 nan 8.240 nan 0.000 0.445 481 G N 0.665 109.163 108.800 -0.503 0.000 2.148 481 G HA2 -0.236 3.735 3.960 0.018 0.000 0.254 481 G HA3 -0.236 3.735 3.960 0.018 0.000 0.254 481 G C 0.150 174.768 174.900 -0.469 0.000 0.981 481 G CA 0.494 45.185 45.100 -0.682 0.000 0.670 481 G HN 1.034 nan 8.290 nan 0.000 0.528 482 S N -1.205 114.351 115.700 -0.241 0.000 2.499 482 S HA 0.443 4.924 4.470 0.018 0.000 0.279 482 S C 1.385 176.124 174.600 0.231 0.000 1.219 482 S CA 0.091 58.312 58.200 0.035 0.000 1.062 482 S CB 0.792 64.045 63.200 0.089 0.000 0.978 482 S HN 0.574 nan 8.310 nan 0.000 0.489 483 c N 4.295 122.930 118.600 0.060 0.000 2.613 483 c HA 0.323 4.904 4.570 0.018 0.000 0.273 483 c C 1.209 174.987 174.090 -0.520 0.000 1.304 483 c CA -0.203 55.920 56.329 -0.343 0.000 1.702 483 c CB -1.680 40.695 42.510 -0.225 0.000 1.792 483 c HN 0.759 nan 8.230 nan 0.000 0.588 484 K N 1.033 121.327 120.400 -0.177 0.000 2.265 484 K HA 0.208 4.539 4.320 0.018 0.000 0.242 484 K C 0.170 176.755 176.600 -0.024 0.000 1.137 484 K CA -0.414 55.829 56.287 -0.073 0.000 1.082 484 K CB -0.155 32.360 32.500 0.024 0.000 1.731 484 K HN 0.265 nan 8.250 nan 0.000 0.392 485 F N 0.850 120.725 119.950 -0.125 0.000 2.494 485 F HA -0.155 4.382 4.527 0.016 0.000 0.298 485 F C 1.608 177.331 175.800 -0.129 0.000 1.106 485 F CA 0.728 58.467 58.000 -0.436 0.000 1.452 485 F CB -0.220 38.571 39.000 -0.350 0.000 1.085 485 F HN 0.510 nan 8.300 nan 0.000 0.569 486 D N -0.479 120.025 120.400 0.174 0.000 2.340 486 D HA -0.070 4.581 4.640 0.018 0.000 0.220 486 D C 0.901 177.315 176.300 0.191 0.000 1.039 486 D CA 0.418 54.535 54.000 0.194 0.000 0.866 486 D CB -0.661 40.234 40.800 0.158 0.000 0.913 486 D HN 0.386 nan 8.370 nan 0.000 0.523 487 E N -1.026 119.300 120.200 0.209 0.000 2.562 487 E HA 0.040 4.401 4.350 0.018 0.000 0.214 487 E C 0.614 177.315 176.600 0.169 0.000 0.979 487 E CA -0.270 56.233 56.400 0.172 0.000 1.002 487 E CB 0.119 29.893 29.700 0.122 0.000 1.048 487 E HN 0.146 nan 8.360 nan 0.000 0.488 488 Y N 0.326 120.585 120.300 -0.067 0.000 2.163 488 Y HA -0.034 4.526 4.550 0.017 0.000 0.288 488 Y C 0.938 176.436 175.900 -0.671 0.000 1.136 488 Y CA 0.598 58.470 58.100 -0.381 0.000 1.147 488 Y CB -0.172 38.075 38.460 -0.357 0.000 0.987 488 Y HN -0.101 nan 8.280 nan 0.000 0.509 489 F N -1.103 118.999 119.950 0.253 0.000 2.538 489 F HA 0.277 4.815 4.527 0.018 0.000 0.325 489 F C 1.400 177.291 175.800 0.152 0.000 1.066 489 F CA -0.633 57.479 58.000 0.187 0.000 0.946 489 F CB 1.394 40.541 39.000 0.246 0.000 1.199 489 F HN -0.250 nan 8.300 nan 0.000 0.473 490 S N 0.655 116.533 115.700 0.295 0.000 2.383 490 S HA 0.024 4.505 4.470 0.018 0.000 0.227 490 S C 0.168 174.888 174.600 0.199 0.000 1.026 490 S CA 0.743 59.061 58.200 0.196 0.000 0.981 490 S CB -0.219 63.064 63.200 0.139 0.000 0.818 490 S HN 0.719 nan 8.310 nan 0.000 0.472 491 Q N -0.112 119.823 119.800 0.224 0.000 2.295 491 Q HA 0.675 5.026 4.340 0.018 0.000 0.268 491 Q C -1.596 174.524 176.000 0.200 0.000 1.010 491 Q CA -0.454 55.459 55.803 0.183 0.000 0.856 491 Q CB 2.527 31.345 28.738 0.133 0.000 1.349 491 Q HN 0.271 nan 8.270 nan 0.000 0.412 492 S N 0.216 116.035 115.700 0.199 0.000 2.720 492 S HA 0.637 5.118 4.470 0.018 0.000 0.287 492 S C -1.568 173.150 174.600 0.197 0.000 1.168 492 S CA -0.631 57.696 58.200 0.213 0.000 0.832 492 S CB 1.919 65.295 63.200 0.293 0.000 1.166 492 S HN 0.703 nan 8.310 nan 0.000 0.493 493 c N 2.256 120.995 118.600 0.231 0.000 2.455 493 c HA 0.812 5.393 4.570 0.018 0.000 0.321 493 c C -0.500 173.756 174.090 0.277 0.000 1.102 493 c CA -0.212 56.252 56.329 0.226 0.000 1.413 493 c CB -1.095 41.573 42.510 0.263 0.000 1.952 493 c HN 0.870 nan 8.230 nan 0.000 0.428 494 A N 7.350 130.290 122.820 0.200 0.000 2.763 494 A HA 0.663 4.994 4.320 0.018 0.000 0.325 494 A C -2.889 174.721 177.584 0.044 0.000 1.209 494 A CA -1.090 51.027 52.037 0.134 0.000 0.764 494 A CB 0.359 19.365 19.000 0.009 0.000 1.120 494 A HN 0.646 nan 8.150 nan 0.000 0.463 495 P HA 0.272 nan 4.420 nan 0.000 0.261 495 P C 1.138 178.459 177.300 0.034 0.000 1.183 495 P CA 2.085 65.257 63.100 0.120 0.000 0.761 495 P CB 0.752 32.634 31.700 0.303 0.000 0.785 496 G N 1.362 110.157 108.800 -0.008 0.000 2.184 496 G HA2 -0.170 3.801 3.960 0.018 0.000 0.206 496 G HA3 -0.170 3.801 3.960 0.018 0.000 0.206 496 G C 0.365 175.205 174.900 -0.099 0.000 0.995 496 G CA -0.200 44.867 45.100 -0.056 0.000 0.651 496 G HN 0.535 nan 8.290 nan 0.000 0.511 497 S N 0.048 115.693 115.700 -0.091 0.000 2.738 497 S HA 0.538 5.019 4.470 0.018 0.000 0.284 497 S C -0.152 174.431 174.600 -0.027 0.000 1.146 497 S CA -0.389 57.763 58.200 -0.079 0.000 0.997 497 S CB 1.418 64.584 63.200 -0.056 0.000 1.081 497 S HN 0.361 nan 8.310 nan 0.000 0.553 498 D N 1.338 121.733 120.400 -0.007 0.000 2.450 498 D HA 0.101 4.752 4.640 0.018 0.000 0.247 498 D C -1.806 174.502 176.300 0.015 0.000 1.162 498 D CA -1.571 52.432 54.000 0.005 0.000 0.879 498 D CB 1.024 41.834 40.800 0.016 0.000 1.163 498 D HN 0.013 nan 8.370 nan 0.000 0.472 499 P HA -0.076 nan 4.420 nan 0.000 0.228 499 P C 0.900 178.212 177.300 0.022 0.000 1.151 499 P CA 1.142 64.250 63.100 0.014 0.000 0.770 499 P CB 0.166 31.868 31.700 0.004 0.000 0.786 500 R N -0.286 120.227 120.500 0.023 0.000 2.290 500 R HA 0.242 4.593 4.340 0.018 0.000 0.197 500 R C 1.332 177.655 176.300 0.039 0.000 0.913 500 R CA 0.680 56.797 56.100 0.028 0.000 1.040 500 R CB -1.257 29.056 30.300 0.021 0.000 0.992 500 R HN 0.436 nan 8.270 nan 0.000 0.500 501 S N -0.614 115.114 115.700 0.046 0.000 2.645 501 S HA 0.117 4.598 4.470 0.018 0.000 0.266 501 S C 0.649 175.295 174.600 0.077 0.000 1.258 501 S CA 0.007 58.245 58.200 0.063 0.000 0.990 501 S CB 1.039 64.281 63.200 0.070 0.000 0.967 501 S HN 0.498 nan 8.310 nan 0.000 0.556 502 N N -0.015 118.742 118.700 0.096 0.000 2.289 502 N HA 0.010 4.761 4.740 0.018 0.000 0.184 502 N C 1.299 176.895 175.510 0.143 0.000 1.016 502 N CA 0.778 53.898 53.050 0.117 0.000 0.872 502 N CB -0.526 38.039 38.487 0.131 0.000 0.973 502 N HN 0.499 nan 8.380 nan 0.000 0.433 503 L N -0.603 120.706 121.223 0.144 0.000 2.551 503 L HA -0.040 4.311 4.340 0.018 0.000 0.228 503 L C 0.998 177.941 176.870 0.121 0.000 1.153 503 L CA 0.331 55.263 54.840 0.154 0.000 0.851 503 L CB 0.076 42.225 42.059 0.150 0.000 0.959 503 L HN 0.372 nan 8.230 nan 0.000 0.451 504 c N -1.687 116.973 118.600 0.100 0.000 3.392 504 c HA 0.320 4.901 4.570 0.018 0.000 0.301 504 c C 2.699 176.843 174.090 0.090 0.000 1.354 504 c CA -0.116 56.264 56.329 0.085 0.000 1.732 504 c CB -0.066 42.477 42.510 0.054 0.000 2.269 504 c HN 0.545 nan 8.230 nan 0.000 0.673 505 A N 1.296 124.175 122.820 0.098 0.000 1.927 505 A HA -0.164 4.167 4.320 0.018 0.000 0.220 505 A C 1.774 179.416 177.584 0.096 0.000 1.185 505 A CA 1.728 53.820 52.037 0.091 0.000 0.639 505 A CB -0.503 18.556 19.000 0.099 0.000 0.820 505 A HN 0.634 nan 8.150 nan 0.000 0.451 506 L N -0.585 120.715 121.223 0.128 0.000 2.592 506 L HA 0.071 4.422 4.340 0.018 0.000 0.227 506 L C 0.296 177.291 176.870 0.209 0.000 1.127 506 L CA -0.737 54.198 54.840 0.158 0.000 0.884 506 L CB -0.526 41.628 42.059 0.158 0.000 1.065 506 L HN 0.303 nan 8.230 nan 0.000 0.457 507 c N 0.969 119.660 118.600 0.152 0.000 2.656 507 c HA 0.154 4.735 4.570 0.018 0.000 0.391 507 c C 1.776 175.818 174.090 -0.080 0.000 1.300 507 c CA -0.524 55.861 56.329 0.093 0.000 2.302 507 c CB 0.493 43.054 42.510 0.084 0.000 2.655 507 c HN 0.506 nan 8.230 nan 0.000 0.656 508 I N -0.426 119.979 120.570 -0.275 0.000 4.147 508 I HA 0.472 4.653 4.170 0.018 0.000 0.329 508 I C 0.899 176.890 176.117 -0.210 0.000 1.424 508 I CA 0.414 61.530 61.300 -0.307 0.000 1.127 508 I CB -0.769 36.891 38.000 -0.567 0.000 1.128 508 I HN 0.890 nan 8.210 nan 0.000 0.417 509 G N 3.016 111.729 108.800 -0.145 0.000 2.682 509 G HA2 -0.314 3.657 3.960 0.018 0.000 0.256 509 G HA3 -0.314 3.657 3.960 0.018 0.000 0.256 509 G C -0.433 174.402 174.900 -0.107 0.000 1.333 509 G CA 0.367 45.411 45.100 -0.095 0.000 0.904 509 G HN 0.809 nan 8.290 nan 0.000 0.569 510 D N -0.561 119.795 120.400 -0.072 0.000 2.414 510 D HA 0.377 5.028 4.640 0.018 0.000 0.251 510 D C 1.416 177.682 176.300 -0.056 0.000 1.252 510 D CA 0.019 53.986 54.000 -0.056 0.000 0.999 510 D CB 0.216 40.994 40.800 -0.036 0.000 1.093 510 D HN 0.400 nan 8.370 nan 0.000 0.515 511 E N -0.819 119.360 120.200 -0.035 0.000 2.352 511 E HA -0.193 4.168 4.350 0.018 0.000 0.203 511 E C 1.037 177.622 176.600 -0.024 0.000 1.024 511 E CA 1.136 57.522 56.400 -0.023 0.000 0.842 511 E CB -0.139 29.559 29.700 -0.003 0.000 0.753 511 E HN 0.485 nan 8.360 nan 0.000 0.508 512 Q N -1.386 118.397 119.800 -0.028 0.000 2.189 512 Q HA 0.255 4.606 4.340 0.018 0.000 0.223 512 Q C 1.021 177.003 176.000 -0.031 0.000 0.828 512 Q CA 0.481 56.270 55.803 -0.024 0.000 0.967 512 Q CB 1.087 29.814 28.738 -0.018 0.000 1.139 512 Q HN 0.270 nan 8.270 nan 0.000 0.497 513 G N 1.252 110.025 108.800 -0.044 0.000 2.147 513 G HA2 -0.206 3.765 3.960 0.018 0.000 0.244 513 G HA3 -0.206 3.765 3.960 0.018 0.000 0.244 513 G C -0.013 174.863 174.900 -0.040 0.000 1.005 513 G CA 0.223 45.295 45.100 -0.047 0.000 0.713 513 G HN 0.179 nan 8.290 nan 0.000 0.515 514 E N -0.215 119.962 120.200 -0.040 0.000 2.303 514 E HA 0.446 4.807 4.350 0.018 0.000 0.254 514 E C 1.061 177.636 176.600 -0.042 0.000 0.979 514 E CA -0.679 55.701 56.400 -0.034 0.000 0.843 514 E CB 0.279 29.961 29.700 -0.029 0.000 1.245 514 E HN 0.154 nan 8.360 nan 0.000 0.413 515 N N 0.475 119.152 118.700 -0.039 0.000 2.693 515 N HA -0.220 4.531 4.740 0.018 0.000 0.249 515 N C -0.250 175.235 175.510 -0.043 0.000 1.119 515 N CA 0.866 53.889 53.050 -0.044 0.000 0.717 515 N CB -1.020 37.436 38.487 -0.052 0.000 1.071 515 N HN 0.367 nan 8.380 nan 0.000 0.555 516 K N 0.293 120.671 120.400 -0.037 0.000 2.447 516 K HA 0.117 4.448 4.320 0.018 0.000 0.281 516 K C 1.027 177.620 176.600 -0.012 0.000 1.031 516 K CA 0.602 56.871 56.287 -0.030 0.000 1.019 516 K CB 0.217 32.700 32.500 -0.028 0.000 0.918 516 K HN 0.379 nan 8.250 nan 0.000 0.476 517 c N 2.781 121.385 118.600 0.006 0.000 4.392 517 c HA -0.160 4.421 4.570 0.018 0.000 0.280 517 c C 0.299 174.399 174.090 0.017 0.000 1.381 517 c CA 0.241 56.589 56.329 0.032 0.000 1.871 517 c CB -2.213 40.315 42.510 0.030 0.000 1.323 517 c HN 0.610 nan 8.230 nan 0.000 0.772 518 V N 2.734 122.640 119.914 -0.013 0.000 2.715 518 V HA 0.301 4.432 4.120 0.018 0.000 0.299 518 V C -1.154 174.896 176.094 -0.073 0.000 1.054 518 V CA 0.124 62.392 62.300 -0.053 0.000 1.077 518 V CB 1.408 33.188 31.823 -0.072 0.000 0.972 518 V HN 0.408 nan 8.190 nan 0.000 0.484 519 P HA 0.233 nan 4.420 nan 0.000 0.209 519 P C -1.183 175.764 177.300 -0.588 0.000 1.843 519 P CA -0.173 62.850 63.100 -0.129 0.000 0.985 519 P CB -0.219 31.487 31.700 0.009 0.000 1.904 520 N N -1.753 116.383 118.700 -0.939 0.000 2.708 520 N HA 0.084 4.835 4.740 0.018 0.000 0.257 520 N C 0.503 175.492 175.510 -0.869 0.000 1.373 520 N CA -0.804 51.671 53.050 -0.957 0.000 0.843 520 N CB 0.063 38.304 38.487 -0.409 0.000 1.503 520 N HN -0.193 nan 8.380 nan 0.000 0.504 521 S N -0.559 114.857 115.700 -0.474 0.000 2.571 521 S HA -0.139 4.342 4.470 0.018 0.000 0.245 521 S C 0.599 175.171 174.600 -0.047 0.000 0.976 521 S CA 0.550 58.705 58.200 -0.076 0.000 0.954 521 S CB -0.839 62.400 63.200 0.064 0.000 0.756 521 S HN 0.533 nan 8.310 nan 0.000 0.535 522 N N 1.734 120.366 118.700 -0.113 0.000 2.216 522 N HA -0.012 4.739 4.740 0.018 0.000 0.183 522 N C 0.633 176.116 175.510 -0.045 0.000 1.017 522 N CA 0.993 54.003 53.050 -0.067 0.000 0.861 522 N CB -0.389 38.050 38.487 -0.079 0.000 0.986 522 N HN 0.712 nan 8.380 nan 0.000 0.428 523 E N 1.235 121.409 120.200 -0.043 0.000 2.259 523 E HA 0.118 4.479 4.350 0.018 0.000 0.281 523 E C 0.709 177.339 176.600 0.051 0.000 1.037 523 E CA -0.032 56.368 56.400 -0.000 0.000 0.854 523 E CB 0.684 30.404 29.700 0.033 0.000 1.051 523 E HN -0.002 nan 8.360 nan 0.000 0.409 524 R N 3.178 123.655 120.500 -0.039 0.000 2.120 524 R HA -0.123 4.228 4.340 0.018 0.000 0.234 524 R C 0.521 176.924 176.300 0.172 0.000 1.123 524 R CA 1.062 57.147 56.100 -0.026 0.000 0.975 524 R CB -0.157 30.037 30.300 -0.177 0.000 0.866 524 R HN 0.576 nan 8.270 nan 0.000 0.446 525 Y N -0.842 119.441 120.300 -0.028 0.000 2.470 525 Y HA 0.051 4.612 4.550 0.018 0.000 0.302 525 Y C -0.129 175.796 175.900 0.042 0.000 1.194 525 Y CA -1.080 57.000 58.100 -0.033 0.000 1.271 525 Y CB -0.971 37.477 38.460 -0.020 0.000 1.092 525 Y HN 0.007 nan 8.280 nan 0.000 0.513 526 Y N 0.314 120.697 120.300 0.138 0.000 2.334 526 Y HA 0.551 5.112 4.550 0.018 0.000 0.328 526 Y C 0.863 176.805 175.900 0.069 0.000 1.130 526 Y CA 0.078 58.229 58.100 0.084 0.000 1.163 526 Y CB 0.798 39.288 38.460 0.050 0.000 1.207 526 Y HN 0.335 nan 8.280 nan 0.000 0.471 527 G N 3.556 111.747 108.800 -1.016 0.000 2.752 527 G HA2 -0.367 3.604 3.960 0.018 0.000 0.234 527 G HA3 -0.367 3.604 3.960 0.018 0.000 0.234 527 G C -0.106 174.641 174.900 -0.256 0.000 1.367 527 G CA 0.257 44.884 45.100 -0.787 0.000 0.879 527 G HN 0.767 nan 8.290 nan 0.000 0.563 528 Y N 0.286 120.526 120.300 -0.101 0.000 2.081 528 Y HA -0.138 4.423 4.550 0.018 0.000 0.280 528 Y C 3.516 179.427 175.900 0.018 0.000 1.163 528 Y CA 2.635 60.714 58.100 -0.035 0.000 1.135 528 Y CB -1.181 37.246 38.460 -0.055 0.000 0.970 528 Y HN 0.597 nan 8.280 nan 0.000 0.498 529 T N -0.707 113.996 114.554 0.248 0.000 2.746 529 T HA -0.154 4.207 4.350 0.018 0.000 0.267 529 T C 2.197 177.001 174.700 0.172 0.000 1.039 529 T CA 1.496 63.754 62.100 0.264 0.000 1.142 529 T CB -0.904 68.135 68.868 0.286 0.000 0.866 529 T HN 0.584 nan 8.240 nan 0.000 0.444 530 G N 0.686 109.536 108.800 0.083 0.000 2.403 530 G HA2 0.074 4.045 3.960 0.018 0.000 0.216 530 G HA3 0.074 4.045 3.960 0.018 0.000 0.216 530 G C 1.797 176.634 174.900 -0.104 0.000 1.154 530 G CA 0.765 45.869 45.100 0.007 0.000 0.784 530 G HN 0.559 nan 8.290 nan 0.000 0.538 531 A N 0.394 123.186 122.820 -0.048 0.000 1.930 531 A HA 0.099 4.430 4.320 0.018 0.000 0.217 531 A C 2.125 179.625 177.584 -0.140 0.000 1.175 531 A CA 1.418 53.402 52.037 -0.089 0.000 0.627 531 A CB -0.501 18.502 19.000 0.005 0.000 0.815 531 A HN 0.353 nan 8.150 nan 0.000 0.443 532 F N 0.609 120.447 119.950 -0.187 0.000 2.113 532 F HA -0.098 4.439 4.527 0.018 0.000 0.297 532 F C 2.346 177.986 175.800 -0.266 0.000 1.103 532 F CA 1.795 59.676 58.000 -0.199 0.000 1.248 532 F CB -0.328 38.610 39.000 -0.103 0.000 0.999 532 F HN 0.224 nan 8.300 nan 0.000 0.475 533 R N -0.193 119.984 120.500 -0.537 0.000 2.103 533 R HA -0.262 4.089 4.340 0.018 0.000 0.242 533 R C 2.580 178.432 176.300 -0.746 0.000 1.142 533 R CA 1.856 57.411 56.100 -0.909 0.000 0.960 533 R CB -1.340 28.186 30.300 -1.290 0.000 0.858 533 R HN 0.557 nan 8.270 nan 0.000 0.439 534 c N 0.503 118.538 118.600 -0.942 0.000 2.403 534 c HA -0.124 4.457 4.570 0.018 0.000 0.277 534 c C 2.518 176.270 174.090 -0.563 0.000 1.248 534 c CA 1.050 56.690 56.329 -1.148 0.000 1.762 534 c CB -1.065 40.749 42.510 -1.160 0.000 2.014 534 c HN 0.672 nan 8.230 nan 0.000 0.486 535 L N 1.800 122.726 121.223 -0.496 0.000 2.084 535 L HA 0.280 4.631 4.340 0.018 0.000 0.202 535 L C 2.640 179.350 176.870 -0.266 0.000 1.074 535 L CA 2.294 56.931 54.840 -0.338 0.000 0.757 535 L CB -0.975 40.869 42.059 -0.358 0.000 0.918 535 L HN 0.258 nan 8.230 nan 0.000 0.444 536 A N -0.922 121.629 122.820 -0.449 0.000 2.225 536 A HA -0.136 4.195 4.320 0.018 0.000 0.215 536 A C 1.550 179.121 177.584 -0.022 0.000 1.164 536 A CA 1.557 53.493 52.037 -0.169 0.000 0.710 536 A CB -0.609 18.271 19.000 -0.200 0.000 0.780 536 A HN 0.689 nan 8.150 nan 0.000 0.473 537 E N -0.196 119.948 120.200 -0.093 0.000 2.734 537 E HA 0.095 4.456 4.350 0.018 0.000 0.211 537 E C -0.587 176.010 176.600 -0.006 0.000 0.991 537 E CA -0.504 55.893 56.400 -0.006 0.000 1.065 537 E CB 0.109 29.824 29.700 0.024 0.000 1.047 537 E HN 0.478 nan 8.360 nan 0.000 0.470 538 N N 0.489 119.170 118.700 -0.032 0.000 2.721 538 N HA -0.261 4.490 4.740 0.018 0.000 0.249 538 N C 0.615 176.118 175.510 -0.011 0.000 1.072 538 N CA 0.864 53.904 53.050 -0.018 0.000 0.710 538 N CB -1.194 37.297 38.487 0.007 0.000 0.993 538 N HN 0.408 nan 8.380 nan 0.000 0.547 539 A N -0.614 122.180 122.820 -0.042 0.000 1.878 539 A HA 0.385 4.716 4.320 0.018 0.000 0.213 539 A C 1.338 178.907 177.584 -0.026 0.000 1.192 539 A CA 1.636 53.672 52.037 -0.003 0.000 0.619 539 A CB -0.137 18.877 19.000 0.023 0.000 0.837 539 A HN 0.470 nan 8.150 nan 0.000 0.446 540 G N -2.014 106.730 108.800 -0.093 0.000 2.667 540 G HA2 0.476 4.446 3.960 0.018 0.000 0.310 540 G HA3 0.476 4.446 3.960 0.018 0.000 0.310 540 G C -0.622 174.227 174.900 -0.085 0.000 1.259 540 G CA 0.027 45.072 45.100 -0.092 0.000 1.019 540 G HN 0.031 nan 8.290 nan 0.000 0.496 541 D N -1.576 118.775 120.400 -0.081 0.000 2.479 541 D HA 0.156 4.807 4.640 0.018 0.000 0.221 541 D C 0.152 176.398 176.300 -0.090 0.000 1.104 541 D CA 0.337 54.306 54.000 -0.051 0.000 0.849 541 D CB 1.714 42.514 40.800 -0.001 0.000 1.072 541 D HN 0.156 nan 8.370 nan 0.000 0.502 542 V N 0.213 120.006 119.914 -0.202 0.000 2.925 542 V HA 0.776 4.907 4.120 0.018 0.000 0.311 542 V C -1.727 174.021 176.094 -0.577 0.000 1.104 542 V CA -0.763 61.318 62.300 -0.366 0.000 0.954 542 V CB 2.105 33.694 31.823 -0.390 0.000 1.022 542 V HN 0.065 nan 8.190 nan 0.000 0.427 543 A N 5.110 127.562 122.820 -0.614 0.000 2.374 543 A HA 0.860 5.191 4.320 0.018 0.000 0.305 543 A C -1.429 175.803 177.584 -0.586 0.000 1.053 543 A CA -0.395 51.340 52.037 -0.504 0.000 0.726 543 A CB 1.104 19.984 19.000 -0.199 0.000 1.229 543 A HN 0.708 nan 8.150 nan 0.000 0.431 544 F N 2.669 122.557 119.950 -0.104 0.000 2.371 544 F HA 0.525 5.064 4.527 0.020 0.000 0.363 544 F C 0.750 176.604 175.800 0.090 0.000 1.122 544 F CA -0.192 57.809 58.000 0.000 0.000 1.129 544 F CB 1.396 40.382 39.000 -0.022 0.000 1.173 544 F HN 0.577 nan 8.300 nan 0.000 0.489 545 V N 0.188 120.249 119.914 0.245 0.000 3.109 545 V HA 0.672 4.803 4.120 0.018 0.000 0.311 545 V C -1.031 175.175 176.094 0.187 0.000 1.389 545 V CA -1.368 61.099 62.300 0.279 0.000 1.034 545 V CB 1.913 33.837 31.823 0.168 0.000 1.105 545 V HN 0.555 nan 8.190 nan 0.000 0.477 546 K N -0.167 120.209 120.400 -0.040 0.000 2.221 546 K HA 0.493 4.824 4.320 0.018 0.000 0.243 546 K C 0.411 176.895 176.600 -0.194 0.000 0.968 546 K CA 0.119 56.331 56.287 -0.124 0.000 0.846 546 K CB 1.789 34.105 32.500 -0.307 0.000 1.141 546 K HN 0.733 nan 8.250 nan 0.000 0.434 547 D N 1.628 121.939 120.400 -0.148 0.000 2.092 547 D HA -0.201 4.449 4.640 0.018 0.000 0.193 547 D C 1.672 177.829 176.300 -0.238 0.000 0.994 547 D CA 1.266 55.172 54.000 -0.157 0.000 0.828 547 D CB -0.872 39.869 40.800 -0.099 0.000 0.963 547 D HN 0.266 nan 8.370 nan 0.000 0.450 548 V N 1.151 120.902 119.914 -0.272 0.000 2.613 548 V HA -0.288 3.843 4.120 0.018 0.000 0.259 548 V C 2.548 178.438 176.094 -0.339 0.000 1.099 548 V CA 2.277 64.400 62.300 -0.294 0.000 1.115 548 V CB -1.047 30.573 31.823 -0.337 0.000 0.686 548 V HN 0.379 nan 8.190 nan 0.000 0.481 549 T N -0.285 114.024 114.554 -0.407 0.000 2.788 549 T HA -0.148 4.213 4.350 0.018 0.000 0.268 549 T C 1.833 176.185 174.700 -0.581 0.000 1.044 549 T CA 1.676 63.516 62.100 -0.433 0.000 1.139 549 T CB -0.151 68.478 68.868 -0.398 0.000 0.867 549 T HN 0.433 nan 8.240 nan 0.000 0.454 550 V N 1.156 120.678 119.914 -0.653 0.000 2.323 550 V HA -0.063 4.068 4.120 0.018 0.000 0.244 550 V C 2.372 178.201 176.094 -0.442 0.000 1.041 550 V CA 1.014 62.795 62.300 -0.865 0.000 1.025 550 V CB -0.853 30.566 31.823 -0.673 0.000 0.656 550 V HN 0.275 nan 8.190 nan 0.000 0.451 551 L N 0.305 121.357 121.223 -0.284 0.000 1.971 551 L HA -0.245 4.106 4.340 0.018 0.000 0.215 551 L C 2.610 179.384 176.870 -0.159 0.000 1.072 551 L CA 1.955 56.693 54.840 -0.170 0.000 0.758 551 L CB -1.339 40.633 42.059 -0.144 0.000 0.889 551 L HN 0.334 nan 8.230 nan 0.000 0.433 552 Q N -0.623 119.067 119.800 -0.184 0.000 2.376 552 Q HA -0.167 4.184 4.340 0.018 0.000 0.211 552 Q C 1.030 176.955 176.000 -0.126 0.000 0.986 552 Q CA 1.109 56.826 55.803 -0.144 0.000 0.886 552 Q CB -0.229 28.420 28.738 -0.148 0.000 0.927 552 Q HN 0.590 nan 8.270 nan 0.000 0.457 553 N N -0.012 118.590 118.700 -0.162 0.000 2.159 553 N HA 0.036 4.787 4.740 0.018 0.000 0.217 553 N C -0.191 175.290 175.510 -0.048 0.000 1.223 553 N CA 0.374 53.369 53.050 -0.091 0.000 0.896 553 N CB 1.299 39.807 38.487 0.035 0.000 1.064 553 N HN 0.194 nan 8.380 nan 0.000 0.518 554 T N -2.664 111.862 114.554 -0.047 0.000 2.907 554 T HA 0.383 4.744 4.350 0.018 0.000 0.290 554 T C -0.451 174.252 174.700 0.005 0.000 1.066 554 T CA -0.348 61.779 62.100 0.044 0.000 1.012 554 T CB 2.331 71.290 68.868 0.152 0.000 1.184 554 T HN -0.138 nan 8.240 nan 0.000 0.522 555 D N -0.107 120.309 120.400 0.027 0.000 2.775 555 D HA -0.095 4.556 4.640 0.018 0.000 0.235 555 D C 1.214 177.502 176.300 -0.020 0.000 1.120 555 D CA 2.059 56.063 54.000 0.006 0.000 0.708 555 D CB -1.622 39.181 40.800 0.004 0.000 1.084 555 D HN 1.638 nan 8.370 nan 0.000 0.434 556 G N -0.197 108.582 108.800 -0.035 0.000 2.180 556 G HA2 -0.451 3.520 3.960 0.018 0.000 0.263 556 G HA3 -0.451 3.520 3.960 0.018 0.000 0.263 556 G C 1.031 175.895 174.900 -0.059 0.000 0.989 556 G CA 0.658 45.727 45.100 -0.051 0.000 0.692 556 G HN 0.557 nan 8.290 nan 0.000 0.526 557 N N -0.058 118.605 118.700 -0.062 0.000 2.459 557 N HA -0.061 4.690 4.740 0.018 0.000 0.181 557 N C 0.596 176.060 175.510 -0.076 0.000 1.046 557 N CA 1.101 54.113 53.050 -0.064 0.000 0.904 557 N CB 0.054 38.501 38.487 -0.066 0.000 0.964 557 N HN 0.548 nan 8.380 nan 0.000 0.444 558 N N 0.693 119.329 118.700 -0.107 0.000 2.336 558 N HA 0.065 4.816 4.740 0.018 0.000 0.290 558 N C -1.426 173.969 175.510 -0.192 0.000 1.058 558 N CA -0.635 52.328 53.050 -0.146 0.000 0.865 558 N CB 0.849 39.224 38.487 -0.186 0.000 1.581 558 N HN -0.049 nan 8.380 nan 0.000 0.480 559 N N 1.687 120.288 118.700 -0.165 0.000 2.433 559 N HA 0.100 4.851 4.740 0.018 0.000 0.270 559 N C -0.362 175.049 175.510 -0.166 0.000 1.354 559 N CA -0.362 52.596 53.050 -0.154 0.000 0.889 559 N CB 0.087 38.523 38.487 -0.086 0.000 1.285 559 N HN 0.679 nan 8.380 nan 0.000 0.503 560 E N 0.018 120.061 120.200 -0.262 0.000 2.392 560 E HA 0.356 4.717 4.350 0.018 0.000 0.256 560 E C 1.079 177.537 176.600 -0.237 0.000 1.145 560 E CA 0.166 56.455 56.400 -0.184 0.000 0.929 560 E CB 1.046 30.669 29.700 -0.127 0.000 0.998 560 E HN 0.224 nan 8.360 nan 0.000 0.442 561 A N 4.553 127.343 122.820 -0.051 0.000 1.870 561 A HA -0.235 4.096 4.320 0.018 0.000 0.219 561 A C 1.944 179.534 177.584 0.010 0.000 1.224 561 A CA 2.262 54.307 52.037 0.014 0.000 0.650 561 A CB -1.447 17.625 19.000 0.120 0.000 0.836 561 A HN 0.970 nan 8.150 nan 0.000 0.454 562 W N -0.719 120.612 121.300 0.051 0.000 2.350 562 W HA 0.038 4.709 4.660 0.018 0.000 0.289 562 W C 1.803 178.358 176.519 0.060 0.000 1.215 562 W CA 1.392 58.770 57.345 0.054 0.000 1.236 562 W CB -0.830 28.668 29.460 0.063 0.000 1.130 562 W HN 0.421 nan 8.180 nan 0.000 0.541 563 A N 1.295 123.490 122.820 -1.042 0.000 1.984 563 A HA -0.045 4.286 4.320 0.018 0.000 0.214 563 A C 1.970 179.342 177.584 -0.354 0.000 1.173 563 A CA 1.420 52.886 52.037 -0.952 0.000 0.673 563 A CB -0.631 17.551 19.000 -1.363 0.000 0.830 563 A HN 0.086 nan 8.150 nan 0.000 0.453 564 K N 1.023 121.264 120.400 -0.266 0.000 2.056 564 K HA -0.230 4.101 4.320 0.018 0.000 0.225 564 K C 0.775 177.338 176.600 -0.061 0.000 1.053 564 K CA 2.453 58.662 56.287 -0.129 0.000 0.966 564 K CB -0.432 32.016 32.500 -0.086 0.000 0.735 564 K HN 0.474 nan 8.250 nan 0.000 0.455 565 D N -0.232 120.156 120.400 -0.020 0.000 2.349 565 D HA 0.053 4.704 4.640 0.018 0.000 0.214 565 D C 0.025 176.358 176.300 0.055 0.000 1.063 565 D CA -0.026 53.984 54.000 0.016 0.000 0.847 565 D CB 0.090 40.902 40.800 0.021 0.000 0.933 565 D HN 0.180 nan 8.370 nan 0.000 0.513 566 L N 1.210 122.487 121.223 0.091 0.000 2.456 566 L HA 0.095 4.446 4.340 0.018 0.000 0.272 566 L C 0.803 177.783 176.870 0.182 0.000 1.189 566 L CA 0.422 55.391 54.840 0.215 0.000 0.846 566 L CB 0.487 42.746 42.059 0.333 0.000 1.111 566 L HN -0.361 nan 8.230 nan 0.000 0.475 567 K N 2.631 123.158 120.400 0.213 0.000 2.378 567 K HA 0.196 4.527 4.320 0.018 0.000 0.252 567 K C 0.464 177.204 176.600 0.232 0.000 0.931 567 K CA -0.828 55.547 56.287 0.146 0.000 0.794 567 K CB 2.565 35.102 32.500 0.061 0.000 1.181 567 K HN 0.351 nan 8.250 nan 0.000 0.425 568 L N 3.198 124.534 121.223 0.188 0.000 2.051 568 L HA -0.253 4.098 4.340 0.018 0.000 0.214 568 L C 1.833 178.825 176.870 0.203 0.000 1.076 568 L CA 2.410 57.381 54.840 0.218 0.000 0.758 568 L CB -0.443 41.672 42.059 0.094 0.000 0.890 568 L HN 0.865 nan 8.230 nan 0.000 0.433 569 A N -1.363 121.510 122.820 0.088 0.000 2.225 569 A HA -0.147 4.184 4.320 0.018 0.000 0.215 569 A C 1.549 179.096 177.584 -0.061 0.000 1.164 569 A CA 1.505 53.556 52.037 0.023 0.000 0.710 569 A CB -0.685 18.318 19.000 0.004 0.000 0.780 569 A HN 0.602 nan 8.150 nan 0.000 0.473 570 D N -1.511 118.771 120.400 -0.198 0.000 2.339 570 D HA 0.215 4.866 4.640 0.018 0.000 0.217 570 D C -0.389 175.436 176.300 -0.793 0.000 1.050 570 D CA 0.353 54.037 54.000 -0.526 0.000 0.856 570 D CB 0.090 40.463 40.800 -0.712 0.000 0.922 570 D HN 0.404 nan 8.370 nan 0.000 0.518 571 F N 0.518 120.512 119.950 0.073 0.000 2.556 571 F HA 0.683 5.221 4.527 0.018 0.000 0.327 571 F C 0.310 176.144 175.800 0.057 0.000 1.059 571 F CA -1.254 56.799 58.000 0.088 0.000 0.953 571 F CB 1.678 40.778 39.000 0.166 0.000 1.227 571 F HN -0.262 nan 8.300 nan 0.000 0.478 572 A N 1.319 124.276 122.820 0.228 0.000 2.593 572 A HA 0.861 5.192 4.320 0.018 0.000 0.290 572 A C -1.790 175.872 177.584 0.130 0.000 1.126 572 A CA -0.771 51.347 52.037 0.135 0.000 0.695 572 A CB 1.402 20.453 19.000 0.085 0.000 1.290 572 A HN 0.691 nan 8.150 nan 0.000 0.414 573 L N 0.545 121.824 121.223 0.093 0.000 2.334 573 L HA 0.491 4.842 4.340 0.018 0.000 0.275 573 L C -1.057 175.864 176.870 0.085 0.000 1.036 573 L CA -0.943 53.946 54.840 0.082 0.000 0.807 573 L CB 1.256 43.350 42.059 0.058 0.000 1.231 573 L HN 0.496 nan 8.230 nan 0.000 0.438 574 L N 2.291 123.579 121.223 0.109 0.000 2.265 574 L HA 0.331 4.682 4.340 0.018 0.000 0.288 574 L C -0.155 176.763 176.870 0.080 0.000 1.058 574 L CA 0.115 55.046 54.840 0.151 0.000 0.809 574 L CB 0.887 43.122 42.059 0.293 0.000 1.179 574 L HN 0.659 nan 8.230 nan 0.000 0.429 575 c N 2.871 121.500 118.600 0.049 0.000 2.349 575 c HA 0.360 4.941 4.570 0.018 0.000 0.361 575 c C 2.125 176.187 174.090 -0.047 0.000 1.189 575 c CA -1.048 55.254 56.329 -0.045 0.000 2.155 575 c CB 0.971 43.451 42.510 -0.050 0.000 2.336 575 c HN 0.803 nan 8.230 nan 0.000 0.540 576 L N 1.296 122.415 121.223 -0.173 0.000 2.201 576 L HA -0.121 4.230 4.340 0.018 0.000 0.212 576 L C 2.148 179.018 176.870 0.000 0.000 1.105 576 L CA 1.683 56.395 54.840 -0.213 0.000 0.775 576 L CB -0.492 41.387 42.059 -0.300 0.000 0.913 576 L HN 0.851 nan 8.230 nan 0.000 0.440 577 D N -0.746 119.653 120.400 -0.002 0.000 2.348 577 D HA -0.046 4.604 4.640 0.018 0.000 0.216 577 D C 1.524 177.865 176.300 0.069 0.000 0.970 577 D CA 1.022 55.039 54.000 0.028 0.000 0.889 577 D CB 0.101 40.901 40.800 -0.001 0.000 0.912 577 D HN 0.283 nan 8.370 nan 0.000 0.524 578 G N -0.695 108.171 108.800 0.109 0.000 2.218 578 G HA2 -0.244 3.727 3.960 0.018 0.000 0.216 578 G HA3 -0.244 3.727 3.960 0.018 0.000 0.216 578 G C 0.490 175.444 174.900 0.090 0.000 0.994 578 G CA 0.078 45.250 45.100 0.121 0.000 0.637 578 G HN 0.304 nan 8.290 nan 0.000 0.505 579 K N 0.468 120.905 120.400 0.062 0.000 2.332 579 K HA 0.692 5.023 4.320 0.018 0.000 0.246 579 K C 0.873 177.509 176.600 0.059 0.000 1.066 579 K CA -0.019 56.296 56.287 0.046 0.000 0.898 579 K CB 0.160 32.674 32.500 0.024 0.000 1.192 579 K HN 0.543 nan 8.250 nan 0.000 0.509 580 R N 0.265 120.792 120.500 0.045 0.000 2.584 580 R HA 0.410 4.761 4.340 0.018 0.000 0.276 580 R C -0.476 175.844 176.300 0.035 0.000 1.046 580 R CA -0.716 55.414 56.100 0.050 0.000 0.906 580 R CB 2.168 32.501 30.300 0.055 0.000 1.215 580 R HN 0.396 nan 8.270 nan 0.000 0.449 581 K N 1.934 122.355 120.400 0.036 0.000 2.444 581 K HA 0.538 4.869 4.320 0.018 0.000 0.252 581 K C -2.610 174.013 176.600 0.038 0.000 0.993 581 K CA -2.066 54.237 56.287 0.028 0.000 0.847 581 K CB 2.783 35.294 32.500 0.018 0.000 1.340 581 K HN 0.307 nan 8.250 nan 0.000 0.446 582 P HA 0.041 nan 4.420 nan 0.000 0.276 582 P C 0.840 178.164 177.300 0.040 0.000 1.244 582 P CA -0.296 62.829 63.100 0.041 0.000 0.801 582 P CB 0.904 32.622 31.700 0.029 0.000 1.006 583 V N 1.691 121.634 119.914 0.049 0.000 2.453 583 V HA -0.243 3.888 4.120 0.018 0.000 0.252 583 V C 2.512 178.609 176.094 0.005 0.000 1.068 583 V CA 2.962 65.278 62.300 0.028 0.000 1.070 583 V CB -1.940 29.898 31.823 0.024 0.000 0.664 583 V HN 0.740 nan 8.190 nan 0.000 0.461 584 T N -1.600 112.960 114.554 0.009 0.000 3.072 584 T HA -0.083 4.277 4.350 0.018 0.000 0.266 584 T C 1.009 175.712 174.700 0.005 0.000 1.127 584 T CA 0.946 63.046 62.100 -0.001 0.000 1.107 584 T CB -0.261 68.607 68.868 -0.000 0.000 0.910 584 T HN 0.693 nan 8.240 nan 0.000 0.513 585 E N 0.743 120.951 120.200 0.014 0.000 2.499 585 E HA 0.524 4.885 4.350 0.018 0.000 0.207 585 E C 1.592 178.214 176.600 0.036 0.000 1.034 585 E CA -0.101 56.310 56.400 0.019 0.000 1.098 585 E CB 0.315 30.024 29.700 0.014 0.000 1.148 585 E HN 0.540 nan 8.360 nan 0.000 0.447 586 A N 1.525 124.370 122.820 0.042 0.000 2.019 586 A HA -0.174 4.156 4.320 0.018 0.000 0.219 586 A C 2.087 179.789 177.584 0.196 0.000 1.164 586 A CA 0.882 52.970 52.037 0.085 0.000 0.644 586 A CB -0.172 18.857 19.000 0.048 0.000 0.805 586 A HN 0.075 nan 8.150 nan 0.000 0.449 587 R N 0.308 120.884 120.500 0.127 0.000 2.159 587 R HA -0.097 4.254 4.340 0.018 0.000 0.237 587 R C 1.602 178.024 176.300 0.204 0.000 1.131 587 R CA 1.587 57.794 56.100 0.177 0.000 0.982 587 R CB -0.418 29.927 30.300 0.075 0.000 0.868 587 R HN 0.686 nan 8.270 nan 0.000 0.453 588 S N -2.385 113.358 115.700 0.072 0.000 2.749 588 S HA 0.088 4.569 4.470 0.018 0.000 0.246 588 S C 0.321 174.850 174.600 -0.119 0.000 1.023 588 S CA -0.690 57.483 58.200 -0.045 0.000 1.012 588 S CB 0.014 63.201 63.200 -0.022 0.000 0.942 588 S HN 0.229 nan 8.310 nan 0.000 0.531 589 c N 3.927 122.467 118.600 -0.100 0.000 3.482 589 c HA 0.510 5.091 4.570 0.018 0.000 0.208 589 c C -0.608 173.451 174.090 -0.051 0.000 1.306 589 c CA -0.397 55.868 56.329 -0.107 0.000 1.254 589 c CB -1.096 41.395 42.510 -0.032 0.000 1.832 589 c HN 0.776 nan 8.230 nan 0.000 0.554 590 H N 0.994 120.026 119.070 -0.063 0.000 2.821 590 H HA 0.432 4.999 4.556 0.018 0.000 0.373 590 H C 0.080 175.333 175.328 -0.125 0.000 1.165 590 H CA -0.876 55.127 56.048 -0.075 0.000 1.154 590 H CB 0.924 30.655 29.762 -0.052 0.000 1.765 590 H HN 0.267 nan 8.280 nan 0.000 0.549 591 L N 0.530 121.754 121.223 0.003 0.000 2.109 591 L HA 0.207 4.558 4.340 0.018 0.000 0.207 591 L C 0.978 177.844 176.870 -0.007 0.000 1.086 591 L CA 1.496 56.257 54.840 -0.131 0.000 0.760 591 L CB -0.236 41.729 42.059 -0.157 0.000 0.910 591 L HN 0.842 nan 8.230 nan 0.000 0.437 592 A N -1.435 121.459 122.820 0.122 0.000 2.489 592 A HA 0.456 4.787 4.320 0.018 0.000 0.293 592 A C -1.153 176.408 177.584 -0.037 0.000 1.004 592 A CA -0.727 51.371 52.037 0.100 0.000 0.626 592 A CB 0.677 19.692 19.000 0.025 0.000 1.345 592 A HN -0.099 nan 8.150 nan 0.000 0.447 593 M N 1.411 120.944 119.600 -0.111 0.000 2.105 593 M HA 0.486 4.977 4.480 0.018 0.000 0.350 593 M C 0.465 176.580 176.300 -0.308 0.000 1.308 593 M CA 0.031 55.193 55.300 -0.231 0.000 1.108 593 M CB 0.435 32.927 32.600 -0.180 0.000 1.622 593 M HN 1.021 nan 8.290 nan 0.000 0.468 594 A N 7.082 129.582 122.820 -0.534 0.000 2.306 594 A HA 0.797 5.128 4.320 0.018 0.000 0.314 594 A C -2.407 174.771 177.584 -0.675 0.000 1.164 594 A CA -1.503 50.069 52.037 -0.774 0.000 0.822 594 A CB 0.211 18.409 19.000 -1.337 0.000 1.130 594 A HN 0.447 nan 8.150 nan 0.000 0.496 595 P HA 0.121 nan 4.420 nan 0.000 0.271 595 P C -0.593 176.798 177.300 0.153 0.000 1.218 595 P CA -0.263 62.670 63.100 -0.278 0.000 0.780 595 P CB 0.323 31.770 31.700 -0.423 0.000 0.901 596 N N 0.555 119.436 118.700 0.302 0.000 2.441 596 N HA 0.007 4.758 4.740 0.018 0.000 0.251 596 N C 0.228 176.161 175.510 0.705 0.000 1.242 596 N CA 0.256 53.653 53.050 0.577 0.000 0.898 596 N CB -0.298 38.356 38.487 0.278 0.000 1.100 596 N HN 0.463 nan 8.380 nan 0.000 0.443 597 H N 0.026 119.392 119.070 0.493 0.000 2.897 597 H HA 0.338 4.905 4.556 0.018 0.000 0.347 597 H C -0.246 175.247 175.328 0.276 0.000 1.068 597 H CA -0.394 55.882 56.048 0.379 0.000 1.426 597 H CB 0.597 30.561 29.762 0.336 0.000 1.410 597 H HN 0.546 nan 8.280 nan 0.000 0.597 598 A N 2.688 125.683 122.820 0.292 0.000 2.454 598 A HA 0.414 4.745 4.320 0.018 0.000 0.302 598 A C -0.567 177.082 177.584 0.109 0.000 1.079 598 A CA -0.737 51.362 52.037 0.103 0.000 0.731 598 A CB 1.520 20.366 19.000 -0.256 0.000 1.299 598 A HN 0.534 nan 8.150 nan 0.000 0.413 599 V N 1.864 121.853 119.914 0.125 0.000 2.465 599 V HA 0.749 4.879 4.120 0.018 0.000 0.279 599 V C 0.022 176.133 176.094 0.028 0.000 1.045 599 V CA -0.012 62.377 62.300 0.148 0.000 0.938 599 V CB 0.844 32.880 31.823 0.355 0.000 0.986 599 V HN 1.697 nan 8.190 nan 0.000 0.467 600 V N 3.368 123.264 119.914 -0.031 0.000 2.815 600 V HA 0.984 5.115 4.120 0.018 0.000 0.314 600 V C -0.211 175.831 176.094 -0.086 0.000 1.064 600 V CA 0.210 62.478 62.300 -0.053 0.000 0.952 600 V CB 1.529 33.326 31.823 -0.043 0.000 1.020 600 V HN 1.288 nan 8.190 nan 0.000 0.439 601 S N 1.773 117.438 115.700 -0.058 0.000 2.752 601 S HA 0.646 5.127 4.470 0.018 0.000 0.284 601 S C -0.692 173.885 174.600 -0.038 0.000 1.189 601 S CA -1.050 57.114 58.200 -0.061 0.000 0.835 601 S CB 1.929 65.109 63.200 -0.034 0.000 1.192 601 S HN 0.951 nan 8.310 nan 0.000 0.506 602 R N 0.639 121.121 120.500 -0.030 0.000 2.528 602 R HA 0.384 4.735 4.340 0.018 0.000 0.271 602 R C 1.042 177.340 176.300 -0.005 0.000 1.056 602 R CA -0.428 55.662 56.100 -0.017 0.000 1.117 602 R CB 0.306 30.598 30.300 -0.012 0.000 1.085 602 R HN 0.665 nan 8.270 nan 0.000 0.530 603 M N 1.420 121.020 119.600 0.000 0.000 2.279 603 M HA -0.181 4.310 4.480 0.018 0.000 0.264 603 M C 0.899 177.205 176.300 0.010 0.000 1.062 603 M CA 2.047 57.352 55.300 0.008 0.000 1.099 603 M CB -0.088 32.517 32.600 0.009 0.000 1.394 603 M HN 0.689 nan 8.290 nan 0.000 0.426 604 D N -1.211 119.194 120.400 0.009 0.000 2.348 604 D HA -0.172 4.479 4.640 0.018 0.000 0.216 604 D C 1.656 177.963 176.300 0.011 0.000 0.970 604 D CA 0.869 54.875 54.000 0.010 0.000 0.889 604 D CB -0.021 40.785 40.800 0.010 0.000 0.912 604 D HN 0.163 nan 8.370 nan 0.000 0.524 605 K N -0.210 120.198 120.400 0.012 0.000 2.402 605 K HA 0.218 4.549 4.320 0.018 0.000 0.203 605 K C 1.352 177.970 176.600 0.030 0.000 1.077 605 K CA 0.003 56.301 56.287 0.019 0.000 1.051 605 K CB 0.302 32.810 32.500 0.013 0.000 0.907 605 K HN 0.003 nan 8.250 nan 0.000 0.554 606 V N 1.657 121.587 119.914 0.027 0.000 2.218 606 V HA -0.355 3.776 4.120 0.018 0.000 0.251 606 V C 1.984 178.105 176.094 0.045 0.000 1.057 606 V CA 2.231 64.551 62.300 0.034 0.000 1.022 606 V CB -0.346 31.493 31.823 0.025 0.000 0.645 606 V HN 0.409 nan 8.190 nan 0.000 0.451 607 E N -0.275 119.946 120.200 0.036 0.000 2.058 607 E HA -0.267 4.094 4.350 0.018 0.000 0.194 607 E C 2.343 178.970 176.600 0.045 0.000 0.997 607 E CA 1.690 58.112 56.400 0.037 0.000 0.801 607 E CB -0.429 29.287 29.700 0.026 0.000 0.746 607 E HN 0.425 nan 8.360 nan 0.000 0.450 608 R N 1.038 121.564 120.500 0.043 0.000 2.115 608 R HA -0.089 4.262 4.340 0.018 0.000 0.230 608 R C 2.221 178.570 176.300 0.081 0.000 1.111 608 R CA 0.648 56.777 56.100 0.049 0.000 0.976 608 R CB -0.666 29.656 30.300 0.037 0.000 0.870 608 R HN 0.168 nan 8.270 nan 0.000 0.445 609 L N 0.468 121.748 121.223 0.096 0.000 2.109 609 L HA 0.033 4.384 4.340 0.018 0.000 0.207 609 L C 1.930 178.902 176.870 0.170 0.000 1.086 609 L CA 1.831 56.762 54.840 0.153 0.000 0.760 609 L CB -0.476 41.668 42.059 0.142 0.000 0.910 609 L HN 0.112 nan 8.230 nan 0.000 0.437 610 K N -0.933 119.540 120.400 0.122 0.000 2.026 610 K HA -0.190 4.141 4.320 0.018 0.000 0.208 610 K C 2.111 178.785 176.600 0.122 0.000 1.048 610 K CA 1.781 58.138 56.287 0.117 0.000 0.929 610 K CB -0.091 32.455 32.500 0.076 0.000 0.713 610 K HN 0.466 nan 8.250 nan 0.000 0.439 611 Q N -0.190 119.671 119.800 0.101 0.000 2.014 611 Q HA -0.210 4.141 4.340 0.018 0.000 0.207 611 Q C 2.106 178.188 176.000 0.138 0.000 0.993 611 Q CA 2.059 57.918 55.803 0.093 0.000 0.850 611 Q CB -0.291 28.482 28.738 0.058 0.000 0.916 611 Q HN 0.128 nan 8.270 nan 0.000 0.417 612 V N 1.172 121.177 119.914 0.152 0.000 2.255 612 V HA -0.277 3.854 4.120 0.018 0.000 0.247 612 V C 2.264 178.525 176.094 0.279 0.000 1.051 612 V CA 1.711 64.134 62.300 0.206 0.000 1.018 612 V CB -0.561 31.374 31.823 0.186 0.000 0.641 612 V HN 0.353 nan 8.190 nan 0.000 0.445 613 L N -1.155 120.236 121.223 0.279 0.000 2.056 613 L HA -0.167 4.184 4.340 0.018 0.000 0.207 613 L C 2.418 179.401 176.870 0.189 0.000 1.078 613 L CA 1.016 56.030 54.840 0.290 0.000 0.749 613 L CB -0.463 41.803 42.059 0.345 0.000 0.901 613 L HN 0.303 nan 8.230 nan 0.000 0.433 614 L N -0.787 120.530 121.223 0.156 0.000 2.017 614 L HA -0.256 4.095 4.340 0.018 0.000 0.208 614 L C 2.586 179.513 176.870 0.094 0.000 1.073 614 L CA 1.789 56.691 54.840 0.103 0.000 0.745 614 L CB -1.359 40.753 42.059 0.089 0.000 0.894 614 L HN 0.333 nan 8.230 nan 0.000 0.432 615 H N -0.526 118.573 119.070 0.048 0.000 2.270 615 H HA -0.156 4.410 4.556 0.018 0.000 0.299 615 H C 1.993 177.327 175.328 0.010 0.000 1.077 615 H CA 1.698 57.759 56.048 0.021 0.000 1.294 615 H CB 0.313 30.095 29.762 0.034 0.000 1.371 615 H HN 0.301 nan 8.280 nan 0.000 0.491 616 Q N 0.368 120.174 119.800 0.011 0.000 2.197 616 Q HA -0.203 4.147 4.340 0.018 0.000 0.207 616 Q C 2.364 178.282 176.000 -0.136 0.000 0.984 616 Q CA 1.960 57.775 55.803 0.020 0.000 0.869 616 Q CB -0.325 28.686 28.738 0.456 0.000 0.906 616 Q HN 0.811 nan 8.270 nan 0.000 0.426 617 Q N -1.336 118.382 119.800 -0.136 0.000 2.432 617 Q HA 0.191 4.542 4.340 0.018 0.000 0.205 617 Q C 1.698 177.568 176.000 -0.217 0.000 0.945 617 Q CA 0.788 56.454 55.803 -0.227 0.000 0.924 617 Q CB -0.013 28.651 28.738 -0.124 0.000 1.016 617 Q HN 0.197 nan 8.270 nan 0.000 0.503 618 A N 1.331 124.016 122.820 -0.225 0.000 1.968 618 A HA -0.042 4.289 4.320 0.018 0.000 0.217 618 A C 2.063 179.466 177.584 -0.303 0.000 1.169 618 A CA 0.949 52.861 52.037 -0.208 0.000 0.638 618 A CB -0.053 18.836 19.000 -0.185 0.000 0.812 618 A HN 0.130 nan 8.150 nan 0.000 0.446 619 K N -1.825 118.287 120.400 -0.481 0.000 2.244 619 K HA 0.165 4.496 4.320 0.018 0.000 0.200 619 K C 0.209 176.363 176.600 -0.742 0.000 1.052 619 K CA 0.762 56.625 56.287 -0.708 0.000 0.980 619 K CB 0.112 31.973 32.500 -1.066 0.000 0.838 619 K HN 0.503 nan 8.250 nan 0.000 0.481 620 F N -0.191 119.624 119.950 -0.225 0.000 2.746 620 F HA 0.278 4.816 4.527 0.018 0.000 0.320 620 F C 1.294 176.769 175.800 -0.542 0.000 1.097 620 F CA -0.714 57.094 58.000 -0.320 0.000 1.195 620 F CB -0.221 38.613 39.000 -0.277 0.000 1.056 620 F HN -0.127 nan 8.300 nan 0.000 0.562 621 G N 0.449 109.032 108.800 -0.361 0.000 2.447 621 G HA2 0.016 3.987 3.960 0.018 0.000 0.269 621 G HA3 0.016 3.987 3.960 0.018 0.000 0.269 621 G C 1.357 176.144 174.900 -0.187 0.000 1.455 621 G CA -0.095 44.761 45.100 -0.408 0.000 1.061 621 G HN 0.026 nan 8.290 nan 0.000 0.545 622 R N 0.017 120.523 120.500 0.011 0.000 2.082 622 R HA -0.068 4.283 4.340 0.018 0.000 0.228 622 R C 0.903 177.190 176.300 -0.022 0.000 1.140 622 R CA 1.609 57.728 56.100 0.031 0.000 0.920 622 R CB -1.106 29.236 30.300 0.070 0.000 0.828 622 R HN 0.491 nan 8.270 nan 0.000 0.430 623 N N 0.441 119.128 118.700 -0.023 0.000 3.025 623 N HA 0.238 4.989 4.740 0.018 0.000 0.315 623 N C -1.186 174.291 175.510 -0.054 0.000 1.511 623 N CA -0.071 52.959 53.050 -0.034 0.000 1.097 623 N CB 0.705 39.178 38.487 -0.023 0.000 1.395 623 N HN 0.324 nan 8.380 nan 0.000 0.511 624 G N -0.656 108.098 108.800 -0.077 0.000 2.353 624 G HA2 0.087 4.058 3.960 0.018 0.000 0.284 624 G HA3 0.087 4.058 3.960 0.018 0.000 0.284 624 G C 0.912 175.748 174.900 -0.106 0.000 1.172 624 G CA -0.541 44.488 45.100 -0.118 0.000 0.854 624 G HN 0.380 nan 8.290 nan 0.000 0.485 625 S N 0.481 116.100 115.700 -0.136 0.000 2.723 625 S HA -0.080 4.401 4.470 0.018 0.000 0.255 625 S C 0.613 175.150 174.600 -0.105 0.000 0.981 625 S CA 1.506 59.634 58.200 -0.120 0.000 0.986 625 S CB -0.214 62.902 63.200 -0.139 0.000 0.770 625 S HN 0.585 nan 8.310 nan 0.000 0.546 626 D N -1.506 118.862 120.400 -0.054 0.000 2.520 626 D HA 0.187 4.838 4.640 0.018 0.000 0.386 626 D C -0.702 175.696 176.300 0.162 0.000 1.267 626 D CA -0.331 53.709 54.000 0.066 0.000 0.958 626 D CB 0.588 41.431 40.800 0.072 0.000 1.462 626 D HN 0.468 nan 8.370 nan 0.000 0.438 627 c N 2.521 121.167 118.600 0.077 0.000 2.303 627 c HA 0.567 5.148 4.570 0.018 0.000 0.326 627 c C -1.591 172.493 174.090 -0.010 0.000 1.285 627 c CA -1.749 54.594 56.329 0.022 0.000 1.675 627 c CB 0.989 43.472 42.510 -0.044 0.000 2.289 627 c HN 0.128 nan 8.230 nan 0.000 0.512 628 P HA 0.104 nan 4.420 nan 0.000 0.262 628 P C 0.779 178.094 177.300 0.025 0.000 1.304 628 P CA 0.411 63.508 63.100 -0.006 0.000 0.859 628 P CB 0.269 31.960 31.700 -0.015 0.000 1.310 629 D N 1.352 121.773 120.400 0.035 0.000 2.137 629 D HA -0.203 4.447 4.640 0.018 0.000 0.189 629 D C 1.744 178.087 176.300 0.071 0.000 0.998 629 D CA 1.627 55.654 54.000 0.046 0.000 0.839 629 D CB 0.231 41.058 40.800 0.044 0.000 0.962 629 D HN 0.265 nan 8.370 nan 0.000 0.446 630 K N -1.975 118.497 120.400 0.121 0.000 2.216 630 K HA 0.066 4.397 4.320 0.018 0.000 0.207 630 K C -0.055 176.663 176.600 0.197 0.000 1.041 630 K CA -0.046 56.336 56.287 0.159 0.000 0.966 630 K CB 0.847 33.480 32.500 0.223 0.000 0.955 630 K HN -0.013 nan 8.250 nan 0.000 0.468 631 F N 0.092 120.052 119.950 0.017 0.000 2.628 631 F HA 0.342 4.880 4.527 0.018 0.000 0.309 631 F C -1.856 173.885 175.800 -0.100 0.000 1.108 631 F CA -1.212 56.680 58.000 -0.180 0.000 0.971 631 F CB 1.465 40.095 39.000 -0.616 0.000 1.279 631 F HN -0.061 nan 8.300 nan 0.000 0.441 632 c N 7.005 125.159 118.600 -0.743 0.000 2.322 632 c HA 0.371 4.952 4.570 0.018 0.000 0.324 632 c C 1.192 174.538 174.090 -1.240 0.000 1.249 632 c CA -0.720 55.185 56.329 -0.708 0.000 1.453 632 c CB 0.439 42.727 42.510 -0.370 0.000 2.145 632 c HN 0.969 nan 8.230 nan 0.000 0.466 633 L N 2.628 123.098 121.223 -1.255 0.000 2.056 633 L HA 0.114 4.465 4.340 0.018 0.000 0.207 633 L C 1.233 177.678 176.870 -0.707 0.000 1.078 633 L CA 2.142 56.208 54.840 -1.291 0.000 0.749 633 L CB -0.451 40.723 42.059 -1.476 0.000 0.901 633 L HN 0.636 nan 8.230 nan 0.000 0.433 634 F N 0.145 119.841 119.950 -0.424 0.000 2.873 634 F HA 0.449 4.987 4.527 0.018 0.000 0.289 634 F C 0.462 176.167 175.800 -0.159 0.000 1.206 634 F CA -0.339 57.517 58.000 -0.240 0.000 1.401 634 F CB -0.930 37.928 39.000 -0.237 0.000 0.996 634 F HN 0.185 nan 8.300 nan 0.000 0.511 635 Q N -0.102 119.659 119.800 -0.065 0.000 2.281 635 Q HA 0.437 4.788 4.340 0.018 0.000 0.263 635 Q C -0.099 175.868 176.000 -0.055 0.000 0.989 635 Q CA -0.124 55.651 55.803 -0.047 0.000 0.852 635 Q CB 1.676 30.362 28.738 -0.087 0.000 1.337 635 Q HN 0.169 nan 8.270 nan 0.000 0.418 636 S N 1.603 117.310 115.700 0.011 0.000 2.820 636 S HA 0.165 4.646 4.470 0.018 0.000 0.265 636 S C -0.392 174.239 174.600 0.052 0.000 1.043 636 S CA -0.360 57.865 58.200 0.042 0.000 1.245 636 S CB 0.488 63.737 63.200 0.082 0.000 1.187 636 S HN 0.636 nan 8.310 nan 0.000 0.673 637 E N 2.749 122.969 120.200 0.034 0.000 4.247 637 E HA -0.202 4.159 4.350 0.018 0.000 0.264 637 E C 0.806 177.440 176.600 0.057 0.000 1.893 637 E CA 1.476 57.894 56.400 0.030 0.000 1.098 637 E CB -1.492 28.220 29.700 0.019 0.000 0.901 637 E HN 1.315 nan 8.360 nan 0.000 0.336 638 T N 0.439 115.029 114.554 0.060 0.000 8.413 638 T HA -0.349 4.012 4.350 0.018 0.000 0.334 638 T C 0.845 175.631 174.700 0.144 0.000 1.928 638 T CA 2.358 64.512 62.100 0.090 0.000 2.815 638 T CB -1.104 67.819 68.868 0.092 0.000 2.611 638 T HN 0.570 nan 8.240 nan 0.000 1.239 639 K N 0.967 121.450 120.400 0.139 0.000 2.354 639 K HA 0.190 4.521 4.320 0.018 0.000 0.194 639 K C 0.497 177.198 176.600 0.169 0.000 1.038 639 K CA 0.117 56.502 56.287 0.164 0.000 1.052 639 K CB 0.140 32.731 32.500 0.151 0.000 0.861 639 K HN 0.507 nan 8.250 nan 0.000 0.535 640 N N 1.875 120.668 118.700 0.155 0.000 2.669 640 N HA -0.186 4.565 4.740 0.018 0.000 0.266 640 N C -1.160 174.463 175.510 0.188 0.000 1.024 640 N CA 0.616 53.774 53.050 0.180 0.000 0.766 640 N CB -0.804 37.808 38.487 0.208 0.000 0.898 640 N HN 0.056 nan 8.380 nan 0.000 0.548 641 L N 1.374 122.696 121.223 0.165 0.000 2.265 641 L HA 0.335 4.686 4.340 0.018 0.000 0.288 641 L C 1.727 178.675 176.870 0.129 0.000 1.058 641 L CA 0.118 55.043 54.840 0.141 0.000 0.809 641 L CB 0.394 42.529 42.059 0.125 0.000 1.179 641 L HN 0.436 nan 8.230 nan 0.000 0.429 642 L N 1.423 122.685 121.223 0.065 0.000 3.015 642 L HA -0.344 4.007 4.340 0.018 0.000 0.389 642 L C -0.232 176.413 176.870 -0.376 0.000 0.737 642 L CA 1.356 56.104 54.840 -0.154 0.000 3.213 642 L CB -1.338 40.537 42.059 -0.307 0.000 0.600 642 L HN 0.389 nan 8.230 nan 0.000 0.774 643 F N -0.965 119.112 119.950 0.211 0.000 2.640 643 F HA 0.446 4.984 4.527 0.018 0.000 0.324 643 F C 0.475 176.375 175.800 0.167 0.000 1.077 643 F CA -0.886 57.241 58.000 0.211 0.000 0.965 643 F CB 0.922 40.057 39.000 0.224 0.000 1.351 643 F HN -0.187 nan 8.300 nan 0.000 0.487 644 N N 1.210 120.115 118.700 0.341 0.000 2.497 644 N HA 0.058 4.809 4.740 0.018 0.000 0.268 644 N C 0.148 175.735 175.510 0.130 0.000 1.171 644 N CA -0.156 53.004 53.050 0.183 0.000 0.948 644 N CB 0.537 39.066 38.487 0.069 0.000 1.069 644 N HN 0.504 nan 8.380 nan 0.000 0.460 645 D N 0.691 121.145 120.400 0.090 0.000 2.271 645 D HA -0.176 4.475 4.640 0.018 0.000 0.207 645 D C 0.882 177.194 176.300 0.019 0.000 0.983 645 D CA 1.100 55.138 54.000 0.063 0.000 0.878 645 D CB -0.159 40.661 40.800 0.034 0.000 0.920 645 D HN 0.628 nan 8.370 nan 0.000 0.479 646 N N 0.399 119.085 118.700 -0.023 0.000 2.276 646 N HA -0.059 4.691 4.740 0.018 0.000 0.212 646 N C -0.385 175.154 175.510 0.048 0.000 1.127 646 N CA 0.026 53.060 53.050 -0.027 0.000 0.834 646 N CB -0.210 38.208 38.487 -0.115 0.000 1.014 646 N HN -0.203 nan 8.380 nan 0.000 0.491 647 T N 1.091 115.609 114.554 -0.060 0.000 2.834 647 T HA -0.005 4.356 4.350 0.018 0.000 0.298 647 T C 1.121 175.604 174.700 -0.361 0.000 0.966 647 T CA -0.177 61.729 62.100 -0.324 0.000 1.141 647 T CB 1.984 70.280 68.868 -0.953 0.000 0.905 647 T HN 0.298 nan 8.240 nan 0.000 0.535 648 E N 1.259 121.314 120.200 -0.241 0.000 2.076 648 E HA -0.021 4.340 4.350 0.018 0.000 0.190 648 E C 0.869 177.378 176.600 -0.152 0.000 0.979 648 E CA 0.728 57.051 56.400 -0.128 0.000 0.807 648 E CB 0.257 29.913 29.700 -0.074 0.000 0.761 648 E HN 0.891 nan 8.360 nan 0.000 0.454 649 c N -2.411 116.017 118.600 -0.287 0.000 3.233 649 c HA 0.486 5.067 4.570 0.018 0.000 0.358 649 c C -1.381 172.537 174.090 -0.287 0.000 1.461 649 c CA -1.395 54.816 56.329 -0.196 0.000 1.180 649 c CB 0.039 42.522 42.510 -0.044 0.000 1.604 649 c HN 0.113 nan 8.230 nan 0.000 0.437 650 L N 2.236 123.386 121.223 -0.121 0.000 2.264 650 L HA 0.682 5.033 4.340 0.018 0.000 0.289 650 L C 0.644 177.493 176.870 -0.034 0.000 1.044 650 L CA 0.016 54.817 54.840 -0.065 0.000 0.807 650 L CB 1.054 43.140 42.059 0.045 0.000 1.192 650 L HN 1.026 nan 8.230 nan 0.000 0.425 651 A N 4.527 127.322 122.820 -0.042 0.000 2.311 651 A HA 0.726 5.057 4.320 0.018 0.000 0.334 651 A C -0.075 177.479 177.584 -0.050 0.000 1.139 651 A CA -0.772 51.245 52.037 -0.033 0.000 0.830 651 A CB 0.957 19.947 19.000 -0.018 0.000 1.234 651 A HN 0.748 nan 8.150 nan 0.000 0.483 652 R N -0.050 120.376 120.500 -0.124 0.000 2.774 652 R HA 0.213 4.564 4.340 0.018 0.000 0.269 652 R C 0.232 176.381 176.300 -0.251 0.000 1.068 652 R CA -0.227 55.752 56.100 -0.201 0.000 1.180 652 R CB 0.194 30.314 30.300 -0.299 0.000 1.077 652 R HN 0.666 nan 8.270 nan 0.000 0.513 653 L N 0.836 121.960 121.223 -0.164 0.000 2.529 653 L HA 0.059 4.410 4.340 0.018 0.000 0.223 653 L C -0.042 176.869 176.870 0.068 0.000 1.113 653 L CA -0.007 54.829 54.840 -0.006 0.000 0.861 653 L CB -0.202 41.885 42.059 0.046 0.000 1.012 653 L HN 0.675 nan 8.230 nan 0.000 0.461 654 H N 0.095 119.206 119.070 0.069 0.000 2.819 654 H HA -0.155 4.411 4.556 0.018 0.000 0.315 654 H C 1.446 176.807 175.328 0.055 0.000 1.242 654 H CA 0.689 56.769 56.048 0.053 0.000 1.157 654 H CB -1.640 28.149 29.762 0.045 0.000 1.451 654 H HN 0.555 nan 8.280 nan 0.000 0.430 655 G N 0.045 108.912 108.800 0.113 0.000 2.184 655 G HA2 -0.341 3.630 3.960 0.018 0.000 0.264 655 G HA3 -0.341 3.630 3.960 0.018 0.000 0.264 655 G C 0.491 175.448 174.900 0.096 0.000 0.975 655 G CA 0.557 45.712 45.100 0.090 0.000 0.642 655 G HN 0.376 nan 8.290 nan 0.000 0.536 656 K N 1.847 122.326 120.400 0.131 0.000 2.222 656 K HA 0.315 4.646 4.320 0.018 0.000 0.243 656 K C 1.065 177.761 176.600 0.160 0.000 1.160 656 K CA 0.610 56.993 56.287 0.160 0.000 1.090 656 K CB 0.218 32.869 32.500 0.251 0.000 1.694 656 K HN 0.508 nan 8.250 nan 0.000 0.361 657 T N -2.542 112.073 114.554 0.103 0.000 3.214 657 T HA 0.132 4.493 4.350 0.018 0.000 0.264 657 T C 0.439 175.186 174.700 0.079 0.000 1.012 657 T CA -0.357 61.787 62.100 0.073 0.000 0.901 657 T CB 0.175 69.074 68.868 0.052 0.000 1.070 657 T HN 0.009 nan 8.240 nan 0.000 0.561 658 T N 1.808 116.426 114.554 0.107 0.000 2.861 658 T HA 0.366 4.727 4.350 0.018 0.000 0.287 658 T C 0.482 175.290 174.700 0.179 0.000 1.003 658 T CA -0.798 61.377 62.100 0.124 0.000 0.977 658 T CB 1.187 70.085 68.868 0.051 0.000 0.996 658 T HN 0.337 nan 8.240 nan 0.000 0.448 659 Y N 2.175 122.539 120.300 0.108 0.000 2.315 659 Y HA -0.095 4.464 4.550 0.016 0.000 0.288 659 Y C 1.544 177.571 175.900 0.211 0.000 1.154 659 Y CA 1.445 59.646 58.100 0.167 0.000 1.229 659 Y CB -0.502 38.025 38.460 0.111 0.000 0.980 659 Y HN 0.692 nan 8.280 nan 0.000 0.540 660 E N 0.794 120.684 120.200 -0.517 0.000 2.122 660 E HA -0.056 4.305 4.350 0.018 0.000 0.190 660 E C 2.005 178.546 176.600 -0.097 0.000 0.977 660 E CA 0.783 56.924 56.400 -0.433 0.000 0.820 660 E CB -0.048 29.338 29.700 -0.524 0.000 0.770 660 E HN 0.475 nan 8.360 nan 0.000 0.462 661 K N 0.423 120.802 120.400 -0.035 0.000 2.057 661 K HA -0.163 4.168 4.320 0.018 0.000 0.206 661 K C 2.130 178.786 176.600 0.094 0.000 1.050 661 K CA 1.158 57.465 56.287 0.034 0.000 0.935 661 K CB -0.259 32.277 32.500 0.059 0.000 0.715 661 K HN 0.143 nan 8.250 nan 0.000 0.439 662 Y N 2.009 122.330 120.300 0.036 0.000 2.133 662 Y HA -0.149 4.411 4.550 0.017 0.000 0.287 662 Y C 1.950 177.892 175.900 0.070 0.000 1.134 662 Y CA 1.347 59.488 58.100 0.067 0.000 1.133 662 Y CB -0.208 38.312 38.460 0.100 0.000 0.987 662 Y HN -0.101 nan 8.280 nan 0.000 0.502 663 L N -0.294 121.009 121.223 0.133 0.000 2.109 663 L HA 0.108 4.459 4.340 0.018 0.000 0.207 663 L C 1.135 178.035 176.870 0.051 0.000 1.086 663 L CA 0.672 55.574 54.840 0.103 0.000 0.760 663 L CB -1.165 41.166 42.059 0.454 0.000 0.910 663 L HN 0.470 nan 8.230 nan 0.000 0.437 664 G N -0.569 108.261 108.800 0.050 0.000 2.721 664 G HA2 -0.148 3.823 3.960 0.018 0.000 0.686 664 G HA3 -0.148 3.823 3.960 0.018 0.000 0.686 664 G C -2.052 172.901 174.900 0.088 0.000 1.236 664 G CA -0.401 44.722 45.100 0.038 0.000 0.786 664 G HN -0.012 nan 8.290 nan 0.000 0.616 665 P HA -0.187 nan 4.420 nan 0.000 0.216 665 P C 1.628 178.965 177.300 0.061 0.000 1.150 665 P CA 1.785 64.913 63.100 0.047 0.000 0.843 665 P CB 0.124 31.840 31.700 0.026 0.000 0.787 666 Q N -1.000 118.842 119.800 0.070 0.000 2.020 666 Q HA -0.177 4.174 4.340 0.018 0.000 0.202 666 Q C 2.327 178.379 176.000 0.086 0.000 0.982 666 Q CA 1.497 57.342 55.803 0.069 0.000 0.838 666 Q CB -1.738 27.043 28.738 0.072 0.000 0.899 666 Q HN 0.292 nan 8.270 nan 0.000 0.423 667 Y N 0.618 120.914 120.300 -0.006 0.000 2.070 667 Y HA -0.245 4.317 4.550 0.020 0.000 0.280 667 Y C 2.141 178.040 175.900 -0.002 0.000 1.148 667 Y CA 1.499 59.594 58.100 -0.008 0.000 1.125 667 Y CB -0.398 38.060 38.460 -0.003 0.000 0.975 667 Y HN -0.068 nan 8.280 nan 0.000 0.492 668 V N 0.234 120.191 119.914 0.072 0.000 2.490 668 V HA -0.333 3.798 4.120 0.018 0.000 0.250 668 V C 2.601 178.673 176.094 -0.037 0.000 1.061 668 V CA 1.618 63.953 62.300 0.059 0.000 1.064 668 V CB -1.680 30.268 31.823 0.208 0.000 0.670 668 V HN 0.558 nan 8.190 nan 0.000 0.461 669 A N 0.718 123.531 122.820 -0.011 0.000 1.908 669 A HA -0.106 4.225 4.320 0.018 0.000 0.218 669 A C 2.411 179.960 177.584 -0.059 0.000 1.181 669 A CA 2.060 54.094 52.037 -0.006 0.000 0.627 669 A CB -1.126 17.885 19.000 0.018 0.000 0.818 669 A HN 0.529 nan 8.150 nan 0.000 0.445 670 G N -0.244 108.485 108.800 -0.119 0.000 2.430 670 G HA2 -0.038 3.933 3.960 0.018 0.000 0.216 670 G HA3 -0.038 3.933 3.960 0.018 0.000 0.216 670 G C 1.455 176.188 174.900 -0.279 0.000 1.146 670 G CA 0.937 45.946 45.100 -0.152 0.000 0.793 670 G HN 0.502 nan 8.290 nan 0.000 0.537 671 I N 0.956 121.229 120.570 -0.495 0.000 2.439 671 I HA -0.092 4.089 4.170 0.018 0.000 0.251 671 I C 2.794 178.642 176.117 -0.449 0.000 1.139 671 I CA 1.031 61.965 61.300 -0.610 0.000 1.438 671 I CB -0.803 36.560 38.000 -1.063 0.000 1.085 671 I HN 0.024 nan 8.210 nan 0.000 0.427 672 T N 1.044 115.402 114.554 -0.327 0.000 2.595 672 T HA -0.193 4.167 4.350 0.018 0.000 0.264 672 T C 1.796 176.459 174.700 -0.062 0.000 1.058 672 T CA 1.722 63.769 62.100 -0.089 0.000 1.166 672 T CB -0.512 68.379 68.868 0.039 0.000 0.863 672 T HN 0.360 nan 8.240 nan 0.000 0.415 673 N N 1.007 119.678 118.700 -0.049 0.000 2.037 673 N HA -0.111 4.640 4.740 0.018 0.000 0.196 673 N C 1.965 177.411 175.510 -0.107 0.000 1.034 673 N CA 1.302 54.346 53.050 -0.010 0.000 0.861 673 N CB -0.448 38.080 38.487 0.067 0.000 1.039 673 N HN 0.295 nan 8.380 nan 0.000 0.427 674 L N 1.354 122.460 121.223 -0.195 0.000 2.127 674 L HA -0.156 4.195 4.340 0.018 0.000 0.211 674 L C 2.236 179.046 176.870 -0.099 0.000 1.089 674 L CA 1.053 55.741 54.840 -0.254 0.000 0.757 674 L CB -0.218 41.700 42.059 -0.235 0.000 0.899 674 L HN 0.107 nan 8.230 nan 0.000 0.434 675 K N 0.078 120.423 120.400 -0.092 0.000 2.211 675 K HA -0.117 4.214 4.320 0.018 0.000 0.203 675 K C 1.902 178.504 176.600 0.004 0.000 1.050 675 K CA 0.840 57.111 56.287 -0.026 0.000 0.945 675 K CB -0.152 32.342 32.500 -0.010 0.000 0.732 675 K HN 0.286 nan 8.250 nan 0.000 0.451 676 K N 0.301 120.697 120.400 -0.007 0.000 2.209 676 K HA -0.082 4.249 4.320 0.018 0.000 0.204 676 K C 2.148 178.750 176.600 0.003 0.000 1.048 676 K CA 0.806 57.100 56.287 0.011 0.000 0.940 676 K CB -0.520 31.993 32.500 0.021 0.000 0.729 676 K HN 0.123 nan 8.250 nan 0.000 0.451 677 c N 1.276 119.857 118.600 -0.032 0.000 2.419 677 c HA -0.026 4.554 4.570 0.018 0.000 0.283 677 c C 0.909 174.990 174.090 -0.016 0.000 1.373 677 c CA 0.525 56.809 56.329 -0.075 0.000 1.781 677 c CB -0.976 41.382 42.510 -0.254 0.000 1.886 677 c HN 0.531 nan 8.230 nan 0.000 0.520 678 S N -2.195 113.521 115.700 0.026 0.000 2.720 678 S HA 0.202 4.683 4.470 0.018 0.000 0.318 678 S C -1.045 173.579 174.600 0.040 0.000 0.872 678 S CA -0.679 57.544 58.200 0.039 0.000 0.794 678 S CB 0.008 63.242 63.200 0.057 0.000 1.009 678 S HN 0.131 nan 8.310 nan 0.000 0.491 679 T N 3.004 117.576 114.554 0.030 0.000 2.944 679 T HA 0.838 5.199 4.350 0.018 0.000 0.284 679 T C 0.519 175.230 174.700 0.019 0.000 1.010 679 T CA -0.401 61.717 62.100 0.030 0.000 1.025 679 T CB 1.420 70.310 68.868 0.037 0.000 1.079 679 T HN 1.095 nan 8.240 nan 0.000 0.516 680 S N 0.954 116.665 115.700 0.018 0.000 2.654 680 S HA 0.397 4.878 4.470 0.018 0.000 0.283 680 S C -2.112 172.491 174.600 0.006 0.000 1.180 680 S CA -1.431 56.774 58.200 0.009 0.000 1.021 680 S CB 1.104 64.312 63.200 0.013 0.000 1.018 680 S HN 0.308 nan 8.310 nan 0.000 0.532 681 P HA -0.104 nan 4.420 nan 0.000 0.216 681 P C 1.508 178.802 177.300 -0.010 0.000 1.150 681 P CA 0.540 63.632 63.100 -0.014 0.000 0.843 681 P CB 0.019 31.707 31.700 -0.020 0.000 0.787 682 L N -1.277 119.945 121.223 -0.001 0.000 2.056 682 L HA -0.107 4.244 4.340 0.018 0.000 0.207 682 L C 1.983 178.855 176.870 0.003 0.000 1.078 682 L CA 1.836 56.676 54.840 0.001 0.000 0.749 682 L CB -1.187 40.878 42.059 0.009 0.000 0.901 682 L HN -0.132 nan 8.230 nan 0.000 0.433 683 L N -0.576 120.654 121.223 0.011 0.000 2.156 683 L HA -0.111 4.240 4.340 0.018 0.000 0.208 683 L C 2.511 179.391 176.870 0.017 0.000 1.095 683 L CA 1.350 56.195 54.840 0.007 0.000 0.770 683 L CB -1.507 40.566 42.059 0.025 0.000 0.914 683 L HN 0.406 nan 8.230 nan 0.000 0.439 684 E N 0.053 120.263 120.200 0.017 0.000 2.058 684 E HA -0.227 4.134 4.350 0.018 0.000 0.194 684 E C 2.233 178.857 176.600 0.040 0.000 0.997 684 E CA 1.408 57.822 56.400 0.023 0.000 0.801 684 E CB 0.040 29.738 29.700 -0.002 0.000 0.746 684 E HN 0.448 nan 8.360 nan 0.000 0.450 685 A N 0.964 123.795 122.820 0.019 0.000 1.865 685 A HA -0.233 4.098 4.320 0.018 0.000 0.217 685 A C 2.517 180.162 177.584 0.103 0.000 1.191 685 A CA 1.698 53.760 52.037 0.042 0.000 0.623 685 A CB -0.958 18.044 19.000 0.004 0.000 0.826 685 A HN 0.401 nan 8.150 nan 0.000 0.444 686 c N -0.923 117.705 118.600 0.047 0.000 2.432 686 c HA 0.187 4.768 4.570 0.018 0.000 0.280 686 c C 3.215 177.323 174.090 0.030 0.000 1.353 686 c CA 1.068 57.412 56.329 0.025 0.000 1.766 686 c CB -1.491 40.998 42.510 -0.034 0.000 1.924 686 c HN 0.799 nan 8.230 nan 0.000 0.509 687 E N 0.628 120.857 120.200 0.049 0.000 2.058 687 E HA -0.301 4.060 4.350 0.018 0.000 0.194 687 E C 1.691 178.335 176.600 0.074 0.000 0.997 687 E CA 1.737 58.165 56.400 0.047 0.000 0.801 687 E CB -0.933 nan 29.700 nan 0.000 0.746 687 E HN 0.745 nan 8.360 nan 0.000 0.450 688 F N 0.173 120.107 119.950 -0.026 0.000 2.113 688 F HA -0.001 4.536 4.527 0.018 0.000 0.297 688 F C 1.999 177.777 175.800 -0.036 0.000 1.103 688 F CA 1.271 59.258 58.000 -0.021 0.000 1.248 688 F CB -0.050 38.943 39.000 -0.012 0.000 0.999 688 F HN 0.181 nan 8.300 nan 0.000 0.475 689 L N 0.584 121.830 121.223 0.038 0.000 2.465 689 L HA -0.009 4.342 4.340 0.018 0.000 0.224 689 L C 2.194 178.970 176.870 -0.156 0.000 1.145 689 L CA 1.012 55.795 54.840 -0.095 0.000 0.834 689 L CB -1.018 41.081 42.059 0.067 0.000 0.944 689 L HN 0.098 nan 8.230 nan 0.000 0.451 690 R N -0.232 120.193 120.500 -0.124 0.000 2.064 690 R HA 0.059 4.409 4.340 0.018 0.000 0.221 690 R C 0.985 177.209 176.300 -0.127 0.000 1.136 690 R CA 0.094 56.130 56.100 -0.107 0.000 0.980 690 R CB -0.171 30.089 30.300 -0.065 0.000 0.876 690 R HN 0.296 nan 8.270 nan 0.000 0.437 691 K N 0.000 120.319 120.400 -0.136 0.000 2.780 691 K HA 0.000 4.331 4.320 0.018 0.000 0.191 691 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 691 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 691 K HN 0.000 nan 8.250 nan 0.000 0.543