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 2pms_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRRSVQWcAV SQPEATKcFQ WQRNMRRVRG PPVScIKRDS PIQcIQAIAE DATA SEQUENCE NRADAVTLDG GFIYEAGLAP YKLRPVAAEV YGTERQPRTH YYAVAVVKKG DATA SEQUENCE GSFQLNELQG LKScHTGLRR TAGWNVPIGT LRPFLNWTGP PEPIEAAVAR DATA SEQUENCE FFSAScVPGA DKGQFPNLcR LcAGTGENKc AFSSQEPYFS YSGAFKcLRD DATA SEQUENCE GAGDVAFIRE STVFEDLSDE AERDEYELLc PDNTRKPVDK FKDcHLARVP DATA SEQUENCE SHAVVARSVN GKEDAIWNLL RQAQEKFGKD KSPKFQLFGS PSGQKDLLFK DATA SEQUENCE DSAIGFSRVP PRIDSGLYLG SGYFTAIQNL R 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.297 176.300 -0.005 0.000 0.893 3 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 3 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 4 R N 1.783 122.280 120.500 -0.005 0.000 2.694 4 R HA 0.214 4.554 4.340 0.001 0.000 0.268 4 R C 0.559 176.854 176.300 -0.007 0.000 1.061 4 R CA -0.079 56.016 56.100 -0.007 0.000 1.133 4 R CB 0.748 31.042 30.300 -0.009 0.000 1.020 4 R HN 0.541 nan 8.270 nan 0.000 0.475 5 R N 0.597 121.093 120.500 -0.007 0.000 2.275 5 R HA -0.019 4.321 4.340 0.001 0.000 0.199 5 R C 0.649 176.946 176.300 -0.005 0.000 0.989 5 R CA 0.749 56.846 56.100 -0.005 0.000 1.016 5 R CB 0.082 30.380 30.300 -0.003 0.000 0.918 5 R HN 0.842 nan 8.270 nan 0.000 0.473 6 S N -0.315 115.380 115.700 -0.009 0.000 2.640 6 S HA 0.193 4.663 4.470 0.001 0.000 0.262 6 S C 0.485 175.079 174.600 -0.009 0.000 1.232 6 S CA -0.911 57.281 58.200 -0.013 0.000 0.988 6 S CB 1.085 64.270 63.200 -0.026 0.000 1.034 6 S HN -0.123 nan 8.310 nan 0.000 0.569 7 V N 2.141 122.049 119.914 -0.009 0.000 2.432 7 V HA 0.281 4.401 4.120 0.001 0.000 0.271 7 V C 0.103 176.211 176.094 0.022 0.000 1.046 7 V CA -0.185 62.124 62.300 0.014 0.000 0.945 7 V CB 0.493 32.346 31.823 0.051 0.000 0.992 7 V HN 0.778 nan 8.190 nan 0.000 0.471 8 Q N 4.577 124.391 119.800 0.024 0.000 2.348 8 Q HA 0.272 4.613 4.340 0.001 0.000 0.265 8 Q C -0.883 175.151 176.000 0.056 0.000 0.998 8 Q CA -0.349 55.478 55.803 0.039 0.000 0.831 8 Q CB 2.260 31.003 28.738 0.007 0.000 1.251 8 Q HN 0.770 nan 8.270 nan 0.000 0.456 9 W N 2.703 123.973 121.300 -0.049 0.000 2.381 9 W HA 0.309 4.970 4.660 0.001 0.000 0.329 9 W C -0.724 175.784 176.519 -0.018 0.000 1.157 9 W CA -0.796 56.545 57.345 -0.007 0.000 1.240 9 W CB 1.633 31.120 29.460 0.044 0.000 1.199 9 W HN 0.539 nan 8.180 nan 0.000 0.579 10 c N 5.014 123.538 118.600 -0.126 0.000 2.255 10 c HA 0.711 5.281 4.570 0.001 0.000 0.326 10 c C 0.293 174.453 174.090 0.117 0.000 1.258 10 c CA -0.279 56.030 56.329 -0.034 0.000 1.676 10 c CB -0.845 41.565 42.510 -0.167 0.000 2.314 10 c HN 0.545 nan 8.230 nan 0.000 0.509 11 A N 4.472 127.339 122.820 0.079 0.000 2.292 11 A HA 0.536 4.856 4.320 0.001 0.000 0.319 11 A C 0.656 178.235 177.584 -0.009 0.000 1.206 11 A CA -0.299 51.764 52.037 0.043 0.000 0.835 11 A CB 0.800 19.785 19.000 -0.024 0.000 1.164 11 A HN 1.602 nan 8.150 nan 0.000 0.505 12 V N 0.746 120.654 119.914 -0.009 0.000 3.633 12 V HA 0.394 4.514 4.120 0.001 0.000 0.283 12 V C 0.408 176.478 176.094 -0.039 0.000 1.305 12 V CA 0.873 63.156 62.300 -0.028 0.000 1.153 12 V CB -1.782 30.028 31.823 -0.022 0.000 0.950 12 V HN 1.342 nan 8.190 nan 0.000 0.432 13 S N -1.728 113.948 115.700 -0.040 0.000 2.595 13 S HA 0.390 4.861 4.470 0.001 0.000 0.270 13 S C 0.294 174.864 174.600 -0.049 0.000 1.145 13 S CA 0.123 58.295 58.200 -0.046 0.000 0.825 13 S CB 1.772 64.942 63.200 -0.049 0.000 1.107 13 S HN 0.207 nan 8.310 nan 0.000 0.461 14 Q N 1.324 121.101 119.800 -0.039 0.000 2.030 14 Q HA 0.089 4.429 4.340 0.001 0.000 0.204 14 Q C -1.167 174.810 176.000 -0.039 0.000 0.986 14 Q CA 2.769 58.553 55.803 -0.032 0.000 0.843 14 Q CB -1.824 26.909 28.738 -0.008 0.000 0.904 14 Q HN 0.628 nan 8.270 nan 0.000 0.420 15 P HA -0.148 nan 4.420 nan 0.000 0.216 15 P C 0.680 177.960 177.300 -0.034 0.000 1.150 15 P CA 1.629 64.719 63.100 -0.016 0.000 0.843 15 P CB -0.066 31.632 31.700 -0.003 0.000 0.787 16 E N -0.622 119.551 120.200 -0.046 0.000 2.072 16 E HA -0.145 4.205 4.350 0.001 0.000 0.191 16 E C 2.090 178.614 176.600 -0.127 0.000 0.985 16 E CA 1.151 57.517 56.400 -0.057 0.000 0.801 16 E CB -0.501 29.179 29.700 -0.033 0.000 0.750 16 E HN 0.123 nan 8.360 nan 0.000 0.452 17 A N 0.783 123.483 122.820 -0.201 0.000 1.940 17 A HA -0.193 4.127 4.320 0.001 0.000 0.219 17 A C 2.339 179.525 177.584 -0.664 0.000 1.176 17 A CA 1.947 53.697 52.037 -0.477 0.000 0.631 17 A CB -0.799 17.918 19.000 -0.472 0.000 0.814 17 A HN 0.187 nan 8.150 nan 0.000 0.446 18 T N -0.638 113.761 114.554 -0.259 0.000 2.821 18 T HA -0.110 4.241 4.350 0.001 0.000 0.267 18 T C 1.959 176.662 174.700 0.005 0.000 1.046 18 T CA 1.655 63.737 62.100 -0.030 0.000 1.139 18 T CB -0.126 68.774 68.868 0.053 0.000 0.871 18 T HN 0.670 nan 8.240 nan 0.000 0.454 19 K N 0.206 120.595 120.400 -0.018 0.000 2.097 19 K HA -0.053 4.268 4.320 0.001 0.000 0.205 19 K C 2.595 179.229 176.600 0.058 0.000 1.050 19 K CA 1.080 57.401 56.287 0.056 0.000 0.938 19 K CB -0.520 32.016 32.500 0.061 0.000 0.718 19 K HN 0.319 nan 8.250 nan 0.000 0.442 20 c N 0.580 119.170 118.600 -0.017 0.000 2.440 20 c HA -0.031 4.540 4.570 0.001 0.000 0.278 20 c C 2.284 176.409 174.090 0.059 0.000 1.295 20 c CA 0.234 56.594 56.329 0.052 0.000 1.738 20 c CB -1.264 41.213 42.510 -0.054 0.000 1.987 20 c HN 0.535 nan 8.230 nan 0.000 0.492 21 F N 1.157 121.112 119.950 0.008 0.000 2.126 21 F HA -0.123 4.405 4.527 0.001 0.000 0.299 21 F C 2.551 178.283 175.800 -0.114 0.000 1.096 21 F CA 1.888 59.860 58.000 -0.047 0.000 1.255 21 F CB -1.398 37.581 39.000 -0.036 0.000 0.997 21 F HN 0.379 nan 8.300 nan 0.000 0.479 22 Q N -0.955 118.869 119.800 0.040 0.000 2.119 22 Q HA -0.237 4.104 4.340 0.001 0.000 0.201 22 Q C 2.252 177.924 176.000 -0.547 0.000 0.972 22 Q CA 1.655 57.325 55.803 -0.222 0.000 0.847 22 Q CB -0.487 28.122 28.738 -0.215 0.000 0.903 22 Q HN 0.457 nan 8.270 nan 0.000 0.433 23 W N 1.731 122.589 121.300 -0.737 0.000 2.335 23 W HA -0.228 4.432 4.660 0.001 0.000 0.311 23 W C 2.074 178.330 176.519 -0.438 0.000 1.213 23 W CA 1.954 58.828 57.345 -0.785 0.000 1.274 23 W CB -0.857 28.414 29.460 -0.315 0.000 1.148 23 W HN 0.317 nan 8.180 nan 0.000 0.498 24 Q N 0.154 119.845 119.800 -0.182 0.000 2.045 24 Q HA -0.264 4.077 4.340 0.001 0.000 0.206 24 Q C 2.422 178.327 176.000 -0.157 0.000 0.991 24 Q CA 2.476 58.159 55.803 -0.201 0.000 0.851 24 Q CB -0.393 28.293 28.738 -0.085 0.000 0.911 24 Q HN 0.262 nan 8.270 nan 0.000 0.418 25 R N -0.070 120.341 120.500 -0.147 0.000 2.091 25 R HA -0.114 4.227 4.340 0.001 0.000 0.238 25 R C 2.116 178.336 176.300 -0.134 0.000 1.136 25 R CA 1.494 57.517 56.100 -0.128 0.000 0.959 25 R CB -0.295 29.932 30.300 -0.122 0.000 0.856 25 R HN 0.430 nan 8.270 nan 0.000 0.437 26 N N -0.019 118.534 118.700 -0.246 0.000 2.216 26 N HA -0.074 4.666 4.740 0.001 0.000 0.183 26 N C 1.742 177.277 175.510 0.041 0.000 1.017 26 N CA 0.973 53.898 53.050 -0.209 0.000 0.861 26 N CB 0.024 38.109 38.487 -0.671 0.000 0.986 26 N HN 0.142 nan 8.380 nan 0.000 0.428 27 M N 0.621 120.232 119.600 0.019 0.000 2.213 27 M HA -0.075 4.405 4.480 0.001 0.000 0.263 27 M C 2.081 178.420 176.300 0.065 0.000 1.062 27 M CA 0.997 56.374 55.300 0.128 0.000 1.105 27 M CB -0.789 31.798 32.600 -0.021 0.000 1.385 27 M HN 0.112 nan 8.290 nan 0.000 0.417 28 R N -0.005 120.496 120.500 0.002 0.000 2.093 28 R HA -0.071 4.270 4.340 0.001 0.000 0.224 28 R C 2.352 178.665 176.300 0.022 0.000 1.101 28 R CA 0.943 57.041 56.100 -0.004 0.000 0.979 28 R CB -0.053 30.227 30.300 -0.033 0.000 0.877 28 R HN 0.243 nan 8.270 nan 0.000 0.441 29 R N 0.622 121.144 120.500 0.037 0.000 2.115 29 R HA -0.064 4.277 4.340 0.001 0.000 0.230 29 R C 1.413 177.759 176.300 0.077 0.000 1.111 29 R CA 1.636 57.767 56.100 0.052 0.000 0.976 29 R CB 0.113 30.447 30.300 0.057 0.000 0.870 29 R HN 0.292 nan 8.270 nan 0.000 0.445 30 V N -2.352 117.633 119.914 0.118 0.000 3.342 30 V HA 0.372 4.492 4.120 0.001 0.000 0.322 30 V C 0.013 176.142 176.094 0.058 0.000 1.370 30 V CA -0.312 62.047 62.300 0.098 0.000 1.170 30 V CB -0.329 31.571 31.823 0.129 0.000 1.101 30 V HN 0.261 nan 8.190 nan 0.000 0.442 31 R N 0.262 120.791 120.500 0.047 0.000 3.423 31 R HA -0.118 4.223 4.340 0.001 0.000 0.271 31 R C 0.610 176.925 176.300 0.025 0.000 1.093 31 R CA 0.959 57.075 56.100 0.026 0.000 0.730 31 R CB -1.678 28.632 30.300 0.016 0.000 1.190 31 R HN 0.949 nan 8.270 nan 0.000 0.437 32 G N -0.536 108.288 108.800 0.039 0.000 2.887 32 G HA2 0.722 4.682 3.960 0.001 0.000 0.277 32 G HA3 0.722 4.682 3.960 0.001 0.000 0.277 32 G C -2.543 172.365 174.900 0.013 0.000 1.346 32 G CA -1.309 43.811 45.100 0.034 0.000 1.058 32 G HN 0.001 nan 8.290 nan 0.000 0.535 33 P HA 0.252 nan 4.420 nan 0.000 0.271 33 P C -2.363 174.898 177.300 -0.066 0.000 1.216 33 P CA -0.849 62.239 63.100 -0.022 0.000 0.771 33 P CB 0.724 32.415 31.700 -0.016 0.000 0.864 34 P HA 0.169 nan 4.420 nan 0.000 0.278 34 P C -1.047 176.140 177.300 -0.190 0.000 1.238 34 P CA -0.135 62.892 63.100 -0.122 0.000 0.794 34 P CB 1.011 32.664 31.700 -0.078 0.000 0.955 35 V N 1.815 121.552 119.914 -0.294 0.000 2.686 35 V HA 0.543 4.663 4.120 0.001 0.000 0.306 35 V C -0.210 175.750 176.094 -0.224 0.000 1.065 35 V CA -0.278 61.809 62.300 -0.355 0.000 0.894 35 V CB 1.946 33.256 31.823 -0.854 0.000 1.004 35 V HN 0.890 nan 8.190 nan 0.000 0.424 36 S N 5.934 121.580 115.700 -0.090 0.000 2.786 36 S HA 0.814 5.285 4.470 0.001 0.000 0.307 36 S C -0.475 174.163 174.600 0.063 0.000 1.121 36 S CA -0.674 57.527 58.200 0.002 0.000 0.975 36 S CB 1.852 65.065 63.200 0.021 0.000 1.220 36 S HN 0.988 nan 8.310 nan 0.000 0.550 37 c N 1.067 119.738 118.600 0.119 0.000 2.626 37 c HA 0.711 5.282 4.570 0.001 0.000 0.310 37 c C -0.857 173.284 174.090 0.085 0.000 1.191 37 c CA -0.852 55.536 56.329 0.099 0.000 1.517 37 c CB 0.711 43.206 42.510 -0.026 0.000 2.102 37 c HN 0.742 nan 8.230 nan 0.000 0.479 38 I N 2.393 122.996 120.570 0.055 0.000 2.433 38 I HA 0.411 4.581 4.170 0.001 0.000 0.292 38 I C -0.075 176.045 176.117 0.005 0.000 1.001 38 I CA -0.520 60.797 61.300 0.029 0.000 1.119 38 I CB 1.580 39.584 38.000 0.007 0.000 1.289 38 I HN 0.669 nan 8.210 nan 0.000 0.438 39 K N 6.485 126.887 120.400 0.003 0.000 2.240 39 K HA 0.581 4.902 4.320 0.001 0.000 0.271 39 K C -0.287 176.302 176.600 -0.019 0.000 1.018 39 K CA -0.787 55.491 56.287 -0.014 0.000 0.874 39 K CB 1.899 34.397 32.500 -0.002 0.000 1.098 39 K HN 0.392 nan 8.250 nan 0.000 0.458 40 R N 1.095 121.577 120.500 -0.031 0.000 2.987 40 R HA 0.293 4.634 4.340 0.001 0.000 0.248 40 R C -0.144 176.131 176.300 -0.042 0.000 1.264 40 R CA -0.720 55.357 56.100 -0.039 0.000 1.026 40 R CB 0.727 30.995 30.300 -0.054 0.000 1.286 40 R HN 0.560 nan 8.270 nan 0.000 0.483 41 D N -0.287 120.084 120.400 -0.048 0.000 2.441 41 D HA 0.106 4.746 4.640 0.001 0.000 0.210 41 D C -0.243 176.024 176.300 -0.054 0.000 1.102 41 D CA 0.479 54.450 54.000 -0.048 0.000 0.840 41 D CB 0.796 41.571 40.800 -0.041 0.000 0.990 41 D HN 0.450 nan 8.370 nan 0.000 0.505 42 S N -0.745 114.910 115.700 -0.074 0.000 2.547 42 S HA 0.346 4.816 4.470 0.001 0.000 0.270 42 S C -2.482 172.019 174.600 -0.165 0.000 1.150 42 S CA -0.973 57.163 58.200 -0.106 0.000 0.850 42 S CB 2.733 65.852 63.200 -0.136 0.000 1.118 42 S HN -0.335 nan 8.310 nan 0.000 0.461 43 P HA -0.146 nan 4.420 nan 0.000 0.216 43 P C 1.565 178.712 177.300 -0.254 0.000 1.154 43 P CA 1.042 63.944 63.100 -0.331 0.000 0.865 43 P CB -0.204 31.058 31.700 -0.729 0.000 0.789 44 I N 0.002 120.435 120.570 -0.228 0.000 2.151 44 I HA -0.243 3.927 4.170 0.001 0.000 0.243 44 I C 2.595 178.603 176.117 -0.181 0.000 1.080 44 I CA 1.707 62.925 61.300 -0.138 0.000 1.339 44 I CB -1.584 36.380 38.000 -0.060 0.000 1.039 44 I HN 0.122 nan 8.210 nan 0.000 0.409 45 Q N -0.613 119.102 119.800 -0.143 0.000 2.124 45 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 45 Q C 2.561 178.481 176.000 -0.134 0.000 0.977 45 Q CA 1.690 57.422 55.803 -0.118 0.000 0.850 45 Q CB -0.090 28.598 28.738 -0.084 0.000 0.901 45 Q HN 0.521 nan 8.270 nan 0.000 0.429 46 c N -0.023 118.489 118.600 -0.146 0.000 2.440 46 c HA -0.101 4.469 4.570 0.001 0.000 0.278 46 c C 2.471 176.450 174.090 -0.186 0.000 1.295 46 c CA 0.391 56.630 56.329 -0.150 0.000 1.738 46 c CB -0.750 41.673 42.510 -0.144 0.000 1.987 46 c HN 0.483 nan 8.230 nan 0.000 0.492 47 I N 0.490 120.919 120.570 -0.234 0.000 2.179 47 I HA -0.279 3.892 4.170 0.001 0.000 0.242 47 I C 2.623 178.508 176.117 -0.386 0.000 1.088 47 I CA 1.619 62.729 61.300 -0.318 0.000 1.357 47 I CB -0.593 37.164 38.000 -0.405 0.000 1.051 47 I HN 0.426 nan 8.210 nan 0.000 0.409 48 Q N 0.582 120.137 119.800 -0.408 0.000 2.135 48 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 48 Q C 2.431 178.369 176.000 -0.103 0.000 0.981 48 Q CA 1.758 57.419 55.803 -0.235 0.000 0.856 48 Q CB -0.333 28.332 28.738 -0.121 0.000 0.902 48 Q HN 0.601 nan 8.270 nan 0.000 0.425 49 A N 0.801 123.553 122.820 -0.113 0.000 1.898 49 A HA -0.158 4.163 4.320 0.001 0.000 0.216 49 A C 2.034 179.573 177.584 -0.075 0.000 1.181 49 A CA 1.165 53.156 52.037 -0.077 0.000 0.620 49 A CB -0.538 18.413 19.000 -0.081 0.000 0.819 49 A HN 0.308 nan 8.150 nan 0.000 0.442 50 I N -0.247 120.260 120.570 -0.105 0.000 2.315 50 I HA -0.212 3.958 4.170 0.001 0.000 0.248 50 I C 2.921 179.006 176.117 -0.053 0.000 1.117 50 I CA 0.898 62.141 61.300 -0.095 0.000 1.404 50 I CB -0.353 37.569 38.000 -0.131 0.000 1.071 50 I HN 0.329 nan 8.210 nan 0.000 0.419 51 A N 0.521 123.320 122.820 -0.035 0.000 1.940 51 A HA -0.209 4.111 4.320 0.001 0.000 0.219 51 A C 2.039 179.644 177.584 0.034 0.000 1.176 51 A CA 1.685 53.745 52.037 0.038 0.000 0.631 51 A CB -0.496 18.596 19.000 0.154 0.000 0.814 51 A HN 0.467 nan 8.150 nan 0.000 0.446 52 E N -0.629 119.582 120.200 0.017 0.000 2.437 52 E HA 0.053 4.403 4.350 0.001 0.000 0.189 52 E C -0.187 176.413 176.600 -0.001 0.000 1.054 52 E CA -0.270 56.139 56.400 0.016 0.000 0.874 52 E CB -0.023 29.689 29.700 0.020 0.000 1.011 52 E HN 0.526 nan 8.360 nan 0.000 0.474 53 N N 0.884 119.578 118.700 -0.011 0.000 2.756 53 N HA -0.197 4.544 4.740 0.001 0.000 0.248 53 N C 0.127 175.626 175.510 -0.018 0.000 1.062 53 N CA 0.360 53.401 53.050 -0.016 0.000 0.696 53 N CB -0.470 38.012 38.487 -0.009 0.000 0.946 53 N HN 0.132 nan 8.380 nan 0.000 0.548 54 R N -0.369 120.115 120.500 -0.026 0.000 2.419 54 R HA 0.475 4.816 4.340 0.001 0.000 0.235 54 R C 0.403 176.683 176.300 -0.033 0.000 0.899 54 R CA 0.989 57.074 56.100 -0.024 0.000 1.048 54 R CB 0.950 31.237 30.300 -0.022 0.000 1.182 54 R HN 0.369 nan 8.270 nan 0.000 0.544 55 A N -0.945 121.844 122.820 -0.052 0.000 2.588 55 A HA 0.494 4.815 4.320 0.001 0.000 0.290 55 A C -0.983 176.544 177.584 -0.095 0.000 1.136 55 A CA -0.667 51.326 52.037 -0.073 0.000 0.681 55 A CB 1.057 19.997 19.000 -0.099 0.000 1.282 55 A HN 0.025 nan 8.150 nan 0.000 0.421 56 D N -0.745 119.577 120.400 -0.131 0.000 2.461 56 D HA 0.426 5.067 4.640 0.001 0.000 0.266 56 D C 0.374 176.528 176.300 -0.243 0.000 1.085 56 D CA 1.316 55.233 54.000 -0.139 0.000 0.887 56 D CB 1.160 41.910 40.800 -0.084 0.000 1.309 56 D HN 0.860 nan 8.370 nan 0.000 0.498 57 A N 0.828 123.386 122.820 -0.437 0.000 2.520 57 A HA 0.627 4.947 4.320 0.001 0.000 0.298 57 A C -1.487 175.384 177.584 -1.188 0.000 1.051 57 A CA -0.580 50.995 52.037 -0.771 0.000 0.690 57 A CB 2.409 20.844 19.000 -0.942 0.000 1.281 57 A HN -0.055 nan 8.150 nan 0.000 0.402 58 V N 1.120 120.548 119.914 -0.810 0.000 3.077 58 V HA 0.672 4.793 4.120 0.001 0.000 0.299 58 V C -0.766 175.262 176.094 -0.110 0.000 1.276 58 V CA -0.296 61.695 62.300 -0.515 0.000 0.993 58 V CB 2.640 34.287 31.823 -0.292 0.000 1.076 58 V HN 1.073 nan 8.190 nan 0.000 0.434 59 T N 7.250 121.888 114.554 0.139 0.000 2.728 59 T HA 0.632 4.983 4.350 0.001 0.000 0.296 59 T C -0.343 174.453 174.700 0.161 0.000 0.940 59 T CA -0.049 62.203 62.100 0.254 0.000 1.013 59 T CB 0.308 69.416 68.868 0.400 0.000 0.912 59 T HN 0.477 nan 8.240 nan 0.000 0.484 60 L N 2.431 123.736 121.223 0.136 0.000 2.333 60 L HA 0.540 4.881 4.340 0.001 0.000 0.269 60 L C 0.334 177.199 176.870 -0.008 0.000 1.010 60 L CA -1.256 53.635 54.840 0.085 0.000 0.818 60 L CB 1.790 43.929 42.059 0.133 0.000 1.306 60 L HN 0.546 nan 8.230 nan 0.000 0.430 61 D N 0.541 120.850 120.400 -0.152 0.000 2.357 61 D HA 0.159 4.800 4.640 0.001 0.000 0.242 61 D C 1.288 177.704 176.300 0.193 0.000 1.153 61 D CA 0.436 54.215 54.000 -0.368 0.000 0.918 61 D CB 1.675 42.385 40.800 -0.150 0.000 1.181 61 D HN 0.591 nan 8.370 nan 0.000 0.435 62 G N 1.378 110.399 108.800 0.368 0.000 2.503 62 G HA2 -0.270 3.691 3.960 0.001 0.000 0.221 62 G HA3 -0.270 3.691 3.960 0.001 0.000 0.221 62 G C 1.402 176.566 174.900 0.440 0.000 1.131 62 G CA 0.848 46.254 45.100 0.511 0.000 0.756 62 G HN 0.626 nan 8.290 nan 0.000 0.572 63 G N 0.015 109.034 108.800 0.365 0.000 2.432 63 G HA2 -0.101 3.860 3.960 0.001 0.000 0.219 63 G HA3 -0.101 3.860 3.960 0.001 0.000 0.219 63 G C 1.517 176.373 174.900 -0.073 0.000 1.135 63 G CA 0.707 45.887 45.100 0.134 0.000 0.767 63 G HN 0.420 nan 8.290 nan 0.000 0.550 64 F N 0.028 120.091 119.950 0.189 0.000 2.619 64 F HA 0.333 4.860 4.527 0.001 0.000 0.293 64 F C 2.377 178.249 175.800 0.120 0.000 1.119 64 F CA -0.199 57.877 58.000 0.126 0.000 1.445 64 F CB 0.064 39.103 39.000 0.065 0.000 1.119 64 F HN 0.031 nan 8.300 nan 0.000 0.573 65 I N -0.786 119.957 120.570 0.288 0.000 2.226 65 I HA -0.352 3.819 4.170 0.001 0.000 0.245 65 I C 2.406 178.646 176.117 0.204 0.000 1.100 65 I CA 1.562 62.993 61.300 0.217 0.000 1.374 65 I CB -0.505 37.647 38.000 0.254 0.000 1.057 65 I HN 0.149 nan 8.210 nan 0.000 0.413 66 Y N 1.802 122.182 120.300 0.134 0.000 2.145 66 Y HA -0.333 4.217 4.550 0.001 0.000 0.286 66 Y C 2.497 178.458 175.900 0.102 0.000 1.145 66 Y CA 2.104 60.280 58.100 0.127 0.000 1.148 66 Y CB -0.230 38.265 38.460 0.059 0.000 0.981 66 Y HN 0.092 nan 8.280 nan 0.000 0.507 67 E N 0.454 120.716 120.200 0.103 0.000 2.085 67 E HA -0.202 4.149 4.350 0.001 0.000 0.194 67 E C 2.134 178.777 176.600 0.072 0.000 0.994 67 E CA 1.639 58.061 56.400 0.037 0.000 0.801 67 E CB -0.551 29.183 29.700 0.058 0.000 0.743 67 E HN 0.534 nan 8.360 nan 0.000 0.453 68 A N -0.463 122.415 122.820 0.097 0.000 2.167 68 A HA 0.110 4.430 4.320 0.001 0.000 0.214 68 A C 2.159 179.797 177.584 0.090 0.000 1.151 68 A CA 1.109 53.208 52.037 0.102 0.000 0.735 68 A CB -0.580 18.447 19.000 0.046 0.000 0.802 68 A HN 0.355 nan 8.150 nan 0.000 0.467 69 G N -0.349 108.456 108.800 0.009 0.000 2.511 69 G HA2 0.215 4.176 3.960 0.001 0.000 0.217 69 G HA3 0.215 4.176 3.960 0.001 0.000 0.217 69 G C 0.734 175.608 174.900 -0.044 0.000 1.133 69 G CA -0.001 45.083 45.100 -0.026 0.000 0.792 69 G HN 0.428 nan 8.290 nan 0.000 0.539 70 L N 0.522 121.698 121.223 -0.078 0.000 2.476 70 L HA 0.512 4.852 4.340 0.001 0.000 0.255 70 L C 1.066 177.868 176.870 -0.114 0.000 1.218 70 L CA -0.830 53.944 54.840 -0.110 0.000 0.819 70 L CB 0.461 42.429 42.059 -0.152 0.000 1.119 70 L HN 0.084 nan 8.230 nan 0.000 0.485 71 A N 1.452 124.178 122.820 -0.156 0.000 2.425 71 A HA 0.373 4.694 4.320 0.001 0.000 0.242 71 A C -1.671 175.633 177.584 -0.466 0.000 1.077 71 A CA -0.863 51.039 52.037 -0.224 0.000 0.781 71 A CB -0.321 18.589 19.000 -0.150 0.000 1.020 71 A HN 0.663 nan 8.150 nan 0.000 0.494 72 P HA 0.150 nan 4.420 nan 0.000 0.254 72 P C -0.182 176.980 177.300 -0.229 0.000 1.494 72 P CA 0.357 63.246 63.100 -0.351 0.000 0.961 72 P CB -0.036 31.504 31.700 -0.266 0.000 1.493 73 Y N 0.687 120.969 120.300 -0.029 0.000 2.190 73 Y HA 0.136 4.687 4.550 0.001 0.000 0.290 73 Y C 1.345 177.225 175.900 -0.034 0.000 1.115 73 Y CA -0.002 58.080 58.100 -0.030 0.000 1.107 73 Y CB -0.801 37.642 38.460 -0.028 0.000 1.033 73 Y HN -0.195 nan 8.280 nan 0.000 0.502 74 K N 0.799 121.266 120.400 0.111 0.000 3.393 74 K HA -0.167 4.154 4.320 0.001 0.000 0.272 74 K C -0.984 175.637 176.600 0.035 0.000 1.004 74 K CA 0.395 56.706 56.287 0.040 0.000 0.764 74 K CB -2.154 30.351 32.500 0.009 0.000 1.373 74 K HN 0.352 nan 8.250 nan 0.000 0.458 75 L N 0.965 122.212 121.223 0.040 0.000 2.360 75 L HA 0.494 4.834 4.340 0.001 0.000 0.271 75 L C 1.057 177.919 176.870 -0.014 0.000 1.057 75 L CA -0.854 53.989 54.840 0.005 0.000 0.803 75 L CB 1.256 43.311 42.059 -0.008 0.000 1.207 75 L HN 0.277 nan 8.230 nan 0.000 0.445 76 R N 1.086 121.566 120.500 -0.033 0.000 2.750 76 R HA 0.657 4.998 4.340 0.001 0.000 0.281 76 R C -2.950 173.301 176.300 -0.083 0.000 0.972 76 R CA -2.160 53.910 56.100 -0.049 0.000 0.912 76 R CB 1.311 31.587 30.300 -0.040 0.000 1.187 76 R HN 0.184 nan 8.270 nan 0.000 0.464 77 P HA -0.007 nan 4.420 nan 0.000 0.276 77 P C 0.483 177.683 177.300 -0.167 0.000 1.235 77 P CA -0.484 62.467 63.100 -0.250 0.000 0.772 77 P CB 1.306 32.612 31.700 -0.658 0.000 0.871 78 V N 0.676 120.533 119.914 -0.095 0.000 3.455 78 V HA 0.663 4.784 4.120 0.001 0.000 0.250 78 V C 0.473 176.576 176.094 0.015 0.000 1.230 78 V CA 0.523 62.804 62.300 -0.032 0.000 1.105 78 V CB -0.456 31.378 31.823 0.018 0.000 0.850 78 V HN 0.498 nan 8.190 nan 0.000 0.461 79 A N 0.216 123.076 122.820 0.066 0.000 2.465 79 A HA 0.912 5.233 4.320 0.001 0.000 0.292 79 A C -0.451 177.272 177.584 0.231 0.000 1.041 79 A CA 0.059 52.221 52.037 0.210 0.000 0.718 79 A CB 1.319 20.539 19.000 0.367 0.000 1.266 79 A HN 1.262 nan 8.150 nan 0.000 0.403 80 A N 1.772 124.752 122.820 0.267 0.000 2.303 80 A HA 0.701 5.021 4.320 0.001 0.000 0.317 80 A C 0.058 177.822 177.584 0.300 0.000 1.149 80 A CA -0.433 51.766 52.037 0.271 0.000 0.822 80 A CB 0.356 19.525 19.000 0.282 0.000 1.131 80 A HN 0.821 nan 8.150 nan 0.000 0.493 81 E N 0.152 120.464 120.200 0.187 0.000 2.383 81 E HA 0.379 4.729 4.350 0.001 0.000 0.264 81 E C -1.008 175.298 176.600 -0.490 0.000 1.050 81 E CA -0.108 56.233 56.400 -0.099 0.000 0.896 81 E CB 1.142 30.790 29.700 -0.088 0.000 0.982 81 E HN 0.344 nan 8.360 nan 0.000 0.424 82 V N 4.639 124.235 119.914 -0.530 0.000 2.357 82 V HA 0.230 4.350 4.120 0.001 0.000 0.284 82 V C -0.904 174.893 176.094 -0.494 0.000 1.018 82 V CA -0.588 61.433 62.300 -0.464 0.000 0.841 82 V CB 0.000 31.668 31.823 -0.258 0.000 0.991 82 V HN 0.516 nan 8.190 nan 0.000 0.437 83 Y N 2.435 122.637 120.300 -0.163 0.000 2.593 83 Y HA 0.913 5.464 4.550 0.001 0.000 0.330 83 Y C 1.186 176.997 175.900 -0.148 0.000 1.223 83 Y CA -0.051 57.932 58.100 -0.196 0.000 1.350 83 Y CB 0.805 39.154 38.460 -0.186 0.000 1.499 83 Y HN 0.852 nan 8.280 nan 0.000 0.554 84 G N -0.018 108.808 108.800 0.044 0.000 2.662 84 G HA2 0.032 3.992 3.960 0.001 0.000 0.236 84 G HA3 0.032 3.992 3.960 0.001 0.000 0.236 84 G C -0.499 174.370 174.900 -0.053 0.000 1.212 84 G CA -0.274 44.819 45.100 -0.012 0.000 0.968 84 G HN 1.193 nan 8.290 nan 0.000 0.576 85 T N -2.534 111.991 114.554 -0.047 0.000 2.883 85 T HA 0.726 5.076 4.350 0.001 0.000 0.301 85 T C 0.635 175.305 174.700 -0.050 0.000 1.158 85 T CA 0.475 62.542 62.100 -0.055 0.000 1.007 85 T CB 2.424 71.265 68.868 -0.045 0.000 1.186 85 T HN 0.600 nan 8.240 nan 0.000 0.499 86 E N 0.493 120.662 120.200 -0.051 0.000 2.171 86 E HA -0.217 4.133 4.350 0.001 0.000 0.197 86 E C 2.076 178.659 176.600 -0.028 0.000 0.997 86 E CA 1.324 57.698 56.400 -0.043 0.000 0.810 86 E CB 0.071 29.748 29.700 -0.039 0.000 0.738 86 E HN 0.655 nan 8.360 nan 0.000 0.467 87 R N 0.066 120.552 120.500 -0.024 0.000 2.210 87 R HA -0.009 4.332 4.340 0.001 0.000 0.203 87 R C 0.756 177.049 176.300 -0.012 0.000 1.010 87 R CA 0.410 56.500 56.100 -0.016 0.000 1.008 87 R CB 0.126 30.417 30.300 -0.015 0.000 0.923 87 R HN -0.110 nan 8.270 nan 0.000 0.469 88 Q N 1.820 121.612 119.800 -0.014 0.000 3.244 88 Q HA 0.380 4.721 4.340 0.001 0.000 0.249 88 Q C -2.653 173.345 176.000 -0.003 0.000 0.951 88 Q CA -2.366 53.434 55.803 -0.005 0.000 0.740 88 Q CB 1.934 30.670 28.738 -0.004 0.000 1.334 88 Q HN 0.105 nan 8.270 nan 0.000 0.448 89 P HA 0.401 nan 4.420 nan 0.000 0.290 89 P C -0.930 176.375 177.300 0.009 0.000 1.276 89 P CA -0.431 62.661 63.100 -0.013 0.000 0.808 89 P CB 1.170 32.854 31.700 -0.026 0.000 0.966 90 R N 1.426 121.935 120.500 0.015 0.000 2.514 90 R HA 0.455 4.795 4.340 0.001 0.000 0.301 90 R C 0.555 176.854 176.300 -0.001 0.000 0.962 90 R CA -0.430 55.706 56.100 0.059 0.000 0.882 90 R CB 1.186 31.558 30.300 0.119 0.000 1.143 90 R HN 0.462 nan 8.270 nan 0.000 0.452 91 T N -2.377 112.206 114.554 0.048 0.000 3.085 91 T HA 0.239 4.589 4.350 0.001 0.000 0.264 91 T C 0.072 174.632 174.700 -0.234 0.000 1.019 91 T CA -0.097 61.939 62.100 -0.107 0.000 0.910 91 T CB -0.093 68.713 68.868 -0.103 0.000 1.059 91 T HN 0.541 nan 8.240 nan 0.000 0.542 92 H N 0.458 119.535 119.070 0.011 0.000 2.907 92 H HA 0.677 5.233 4.556 0.001 0.000 0.361 92 H C -1.199 174.193 175.328 0.107 0.000 1.194 92 H CA -1.145 54.893 56.048 -0.017 0.000 1.152 92 H CB 1.270 30.910 29.762 -0.203 0.000 1.867 92 H HN 0.339 nan 8.280 nan 0.000 0.561 93 Y N -2.066 118.197 120.300 -0.062 0.000 2.625 93 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 93 Y C -1.913 173.775 175.900 -0.353 0.000 1.123 93 Y CA -1.573 56.407 58.100 -0.199 0.000 1.046 93 Y CB 0.746 39.123 38.460 -0.139 0.000 1.299 93 Y HN 0.514 nan 8.280 nan 0.000 0.464 94 Y N 1.450 121.748 120.300 -0.003 0.000 2.330 94 Y HA 0.712 5.262 4.550 0.001 0.000 0.336 94 Y C 0.280 176.182 175.900 0.004 0.000 1.036 94 Y CA -0.805 57.232 58.100 -0.105 0.000 1.125 94 Y CB 1.799 40.223 38.460 -0.060 0.000 1.194 94 Y HN 0.908 nan 8.280 nan 0.000 0.469 95 A N 3.763 126.656 122.820 0.123 0.000 2.320 95 A HA 0.655 4.976 4.320 0.001 0.000 0.287 95 A C -0.297 177.433 177.584 0.242 0.000 1.181 95 A CA -0.451 51.696 52.037 0.184 0.000 0.831 95 A CB -0.133 18.930 19.000 0.106 0.000 1.102 95 A HN 0.690 nan 8.150 nan 0.000 0.513 96 V N -0.840 119.214 119.914 0.232 0.000 3.126 96 V HA 0.965 5.086 4.120 0.001 0.000 0.314 96 V C 0.025 176.266 176.094 0.246 0.000 1.138 96 V CA -0.583 61.851 62.300 0.223 0.000 1.034 96 V CB 1.611 33.528 31.823 0.158 0.000 1.075 96 V HN 1.573 nan 8.190 nan 0.000 0.442 97 A N 1.579 124.529 122.820 0.217 0.000 2.291 97 A HA 0.796 5.116 4.320 0.001 0.000 0.311 97 A C -0.665 176.939 177.584 0.033 0.000 1.224 97 A CA -0.580 51.537 52.037 0.134 0.000 0.821 97 A CB 1.051 20.204 19.000 0.255 0.000 1.172 97 A HN 1.187 nan 8.150 nan 0.000 0.494 98 V N 4.105 124.001 119.914 -0.030 0.000 2.370 98 V HA 0.534 4.654 4.120 0.001 0.000 0.279 98 V C 0.318 176.449 176.094 0.061 0.000 1.029 98 V CA -0.256 62.063 62.300 0.033 0.000 0.870 98 V CB 1.037 32.885 31.823 0.042 0.000 0.984 98 V HN 0.926 nan 8.190 nan 0.000 0.451 99 V N 2.397 122.372 119.914 0.103 0.000 3.113 99 V HA 0.669 4.789 4.120 0.001 0.000 0.316 99 V C -0.358 175.804 176.094 0.113 0.000 1.125 99 V CA -1.388 60.971 62.300 0.099 0.000 1.026 99 V CB 1.899 33.718 31.823 -0.006 0.000 1.080 99 V HN 0.700 nan 8.190 nan 0.000 0.444 100 K N 1.358 121.780 120.400 0.036 0.000 2.298 100 K HA 0.324 4.645 4.320 0.001 0.000 0.280 100 K C -0.133 176.368 176.600 -0.164 0.000 1.032 100 K CA -0.326 55.893 56.287 -0.113 0.000 0.958 100 K CB 0.969 33.397 32.500 -0.121 0.000 0.978 100 K HN 0.730 nan 8.250 nan 0.000 0.472 101 K N 1.027 121.303 120.400 -0.208 0.000 2.401 101 K HA 0.071 4.392 4.320 0.001 0.000 0.278 101 K C 0.641 177.149 176.600 -0.153 0.000 1.018 101 K CA 0.906 57.093 56.287 -0.167 0.000 0.981 101 K CB 0.501 32.912 32.500 -0.147 0.000 0.933 101 K HN 0.790 nan 8.250 nan 0.000 0.477 102 G N 2.470 111.191 108.800 -0.133 0.000 2.909 102 G HA2 -0.178 3.783 3.960 0.001 0.000 0.198 102 G HA3 -0.178 3.783 3.960 0.001 0.000 0.198 102 G C 0.428 175.268 174.900 -0.099 0.000 1.124 102 G CA -0.257 44.781 45.100 -0.102 0.000 0.796 102 G HN 0.923 nan 8.290 nan 0.000 0.489 103 G N 0.157 108.877 108.800 -0.133 0.000 2.653 103 G HA2 0.527 4.488 3.960 0.001 0.000 0.265 103 G HA3 0.527 4.488 3.960 0.001 0.000 0.265 103 G C 0.905 175.678 174.900 -0.212 0.000 1.237 103 G CA 1.224 46.243 45.100 -0.136 0.000 0.946 103 G HN 1.546 nan 8.290 nan 0.000 0.522 104 S N -1.393 114.214 115.700 -0.155 0.000 2.937 104 S HA 0.251 4.721 4.470 0.001 0.000 0.252 104 S C 0.131 174.684 174.600 -0.078 0.000 1.022 104 S CA -0.679 57.440 58.200 -0.134 0.000 1.079 104 S CB -0.435 62.734 63.200 -0.051 0.000 1.035 104 S HN 0.695 nan 8.310 nan 0.000 0.594 105 F N 2.033 121.982 119.950 -0.001 0.000 2.471 105 F HA 0.745 5.272 4.527 0.001 0.000 0.353 105 F C 0.334 176.148 175.800 0.024 0.000 1.113 105 F CA -0.586 57.419 58.000 0.007 0.000 1.262 105 F CB 0.427 39.432 39.000 0.008 0.000 1.146 105 F HN -0.053 nan 8.300 nan 0.000 0.578 106 Q N 2.538 122.469 119.800 0.219 0.000 2.252 106 Q HA 0.305 4.646 4.340 0.001 0.000 0.256 106 Q C 0.944 177.090 176.000 0.244 0.000 1.020 106 Q CA -0.930 54.966 55.803 0.155 0.000 0.913 106 Q CB 1.547 30.341 28.738 0.092 0.000 1.286 106 Q HN 0.926 nan 8.270 nan 0.000 0.480 107 L N 1.648 123.002 121.223 0.218 0.000 2.263 107 L HA -0.208 4.132 4.340 0.001 0.000 0.216 107 L C 1.339 178.392 176.870 0.305 0.000 1.111 107 L CA 2.082 57.091 54.840 0.282 0.000 0.773 107 L CB -0.414 41.793 42.059 0.246 0.000 0.906 107 L HN 0.743 nan 8.230 nan 0.000 0.439 108 N N -2.088 116.735 118.700 0.205 0.000 2.336 108 N HA -0.030 4.710 4.740 0.001 0.000 0.189 108 N C 0.425 175.853 175.510 -0.136 0.000 1.113 108 N CA 0.093 53.164 53.050 0.036 0.000 0.858 108 N CB 0.078 38.594 38.487 0.049 0.000 0.970 108 N HN 0.397 nan 8.380 nan 0.000 0.471 109 E N 0.526 120.748 120.200 0.036 0.000 2.989 109 E HA 0.216 4.566 4.350 0.001 0.000 0.207 109 E C 0.323 176.927 176.600 0.006 0.000 0.989 109 E CA -0.149 56.253 56.400 0.003 0.000 1.186 109 E CB 0.533 30.280 29.700 0.078 0.000 1.141 109 E HN 0.341 nan 8.360 nan 0.000 0.454 110 L N 0.485 121.742 121.223 0.057 0.000 2.567 110 L HA 0.110 4.450 4.340 0.001 0.000 0.225 110 L C 1.139 177.853 176.870 -0.260 0.000 1.119 110 L CA 0.152 55.038 54.840 0.076 0.000 0.871 110 L CB 0.279 42.627 42.059 0.482 0.000 1.036 110 L HN 0.247 nan 8.230 nan 0.000 0.459 111 Q N 0.734 120.174 119.800 -0.601 0.000 2.300 111 Q HA 0.150 4.490 4.340 0.001 0.000 0.280 111 Q C 1.042 176.728 176.000 -0.523 0.000 1.033 111 Q CA 0.898 56.059 55.803 -1.071 0.000 0.903 111 Q CB 0.557 28.812 28.738 -0.805 0.000 1.195 111 Q HN 0.350 nan 8.270 nan 0.000 0.386 112 G N 3.398 111.931 108.800 -0.444 0.000 2.143 112 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 112 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 112 G C -0.210 174.616 174.900 -0.125 0.000 0.991 112 G CA 0.433 45.413 45.100 -0.200 0.000 0.689 112 G HN 0.508 nan 8.290 nan 0.000 0.522 113 L N -1.203 119.967 121.223 -0.089 0.000 2.331 113 L HA 0.651 4.991 4.340 0.001 0.000 0.268 113 L C 0.579 177.464 176.870 0.025 0.000 1.015 113 L CA -1.202 53.577 54.840 -0.101 0.000 0.807 113 L CB 1.284 43.164 42.059 -0.298 0.000 1.293 113 L HN -0.055 nan 8.230 nan 0.000 0.451 114 K N 0.792 121.147 120.400 -0.075 0.000 2.183 114 K HA 0.393 4.714 4.320 0.001 0.000 0.274 114 K C -0.562 175.911 176.600 -0.211 0.000 1.009 114 K CA -0.313 55.928 56.287 -0.076 0.000 0.888 114 K CB 1.630 34.099 32.500 -0.051 0.000 1.078 114 K HN 0.676 nan 8.250 nan 0.000 0.459 115 S N 1.054 116.561 115.700 -0.321 0.000 2.568 115 S HA 0.588 5.058 4.470 0.001 0.000 0.302 115 S C -0.389 174.026 174.600 -0.307 0.000 1.082 115 S CA -0.872 57.025 58.200 -0.505 0.000 1.009 115 S CB 1.031 63.610 63.200 -1.036 0.000 1.069 115 S HN 0.598 nan 8.310 nan 0.000 0.500 116 c N 2.882 121.237 118.600 -0.409 0.000 2.456 116 c HA 0.753 5.324 4.570 0.001 0.000 0.325 116 c C -0.380 173.538 174.090 -0.286 0.000 1.217 116 c CA -0.625 55.568 56.329 -0.227 0.000 1.687 116 c CB 0.349 42.727 42.510 -0.220 0.000 2.270 116 c HN 0.940 nan 8.230 nan 0.000 0.499 117 H N 0.434 119.596 119.070 0.153 0.000 2.851 117 H HA 0.255 4.811 4.556 0.001 0.000 0.372 117 H C 0.694 176.104 175.328 0.138 0.000 1.158 117 H CA 0.025 56.221 56.048 0.246 0.000 1.159 117 H CB 2.053 32.018 29.762 0.337 0.000 1.757 117 H HN 0.747 nan 8.280 nan 0.000 0.546 118 T N -0.190 114.485 114.554 0.201 0.000 2.833 118 T HA 0.152 4.502 4.350 0.001 0.000 0.269 118 T C 0.978 175.610 174.700 -0.113 0.000 1.054 118 T CA 0.827 62.887 62.100 -0.066 0.000 1.135 118 T CB 0.165 68.904 68.868 -0.215 0.000 0.869 118 T HN 0.848 nan 8.240 nan 0.000 0.466 119 G N 0.244 109.129 108.800 0.141 0.000 2.347 119 G HA2 0.387 4.347 3.960 0.001 0.000 0.303 119 G HA3 0.387 4.347 3.960 0.001 0.000 0.303 119 G C -1.738 173.361 174.900 0.330 0.000 1.481 119 G CA -0.772 44.491 45.100 0.271 0.000 0.914 119 G HN 0.433 nan 8.290 nan 0.000 0.638 120 L N 1.072 122.449 121.223 0.257 0.000 2.499 120 L HA 0.541 4.881 4.340 0.001 0.000 0.273 120 L C 1.694 178.469 176.870 -0.159 0.000 1.195 120 L CA 1.024 55.701 54.840 -0.273 0.000 0.882 120 L CB -0.119 41.701 42.059 -0.398 0.000 1.133 120 L HN 0.842 nan 8.230 nan 0.000 0.483 121 R N 1.508 121.736 120.500 -0.453 0.000 3.953 121 R HA -0.186 4.155 4.340 0.001 0.000 0.340 121 R C -0.052 176.259 176.300 0.018 0.000 1.195 121 R CA 0.700 56.689 56.100 -0.184 0.000 0.929 121 R CB -1.209 28.861 30.300 -0.383 0.000 1.402 121 R HN 0.622 nan 8.270 nan 0.000 0.540 122 R N -0.224 120.436 120.500 0.266 0.000 2.583 122 R HA 0.194 4.535 4.340 0.001 0.000 0.268 122 R C 1.315 177.817 176.300 0.336 0.000 1.101 122 R CA -0.005 56.297 56.100 0.337 0.000 1.180 122 R CB 0.435 30.926 30.300 0.317 0.000 1.128 122 R HN -0.037 nan 8.270 nan 0.000 0.568 123 T N 1.147 115.908 114.554 0.346 0.000 2.643 123 T HA -0.106 4.245 4.350 0.001 0.000 0.256 123 T C 1.784 176.621 174.700 0.230 0.000 1.061 123 T CA 1.630 63.914 62.100 0.306 0.000 1.163 123 T CB -0.281 68.749 68.868 0.270 0.000 0.865 123 T HN 0.705 nan 8.240 nan 0.000 0.407 124 A N 0.911 123.919 122.820 0.313 0.000 2.015 124 A HA 0.199 4.519 4.320 0.001 0.000 0.219 124 A C 2.366 180.131 177.584 0.301 0.000 1.163 124 A CA 1.673 53.898 52.037 0.313 0.000 0.646 124 A CB -0.927 18.371 19.000 0.496 0.000 0.806 124 A HN 0.540 nan 8.150 nan 0.000 0.448 125 G N -3.283 105.705 108.800 0.314 0.000 2.796 125 G HA2 0.124 4.085 3.960 0.001 0.000 0.210 125 G HA3 0.124 4.085 3.960 0.001 0.000 0.210 125 G C 1.126 176.325 174.900 0.498 0.000 1.146 125 G CA 0.699 46.033 45.100 0.390 0.000 0.779 125 G HN 0.591 nan 8.290 nan 0.000 0.535 126 W N 0.005 121.381 121.300 0.126 0.000 5.029 126 W HA 0.114 4.775 4.660 0.001 0.000 0.184 126 W C 1.491 177.993 176.519 -0.029 0.000 1.092 126 W CA 0.092 57.454 57.345 0.027 0.000 2.098 126 W CB -0.369 29.095 29.460 0.007 0.000 0.777 126 W HN 0.185 nan 8.180 nan 0.000 1.010 127 N N 0.825 119.637 118.700 0.186 0.000 2.166 127 N HA -0.166 4.575 4.740 0.001 0.000 0.186 127 N C 1.528 177.035 175.510 -0.005 0.000 1.019 127 N CA 1.777 54.879 53.050 0.087 0.000 0.856 127 N CB -0.025 38.634 38.487 0.286 0.000 0.993 127 N HN -0.121 nan 8.380 nan 0.000 0.426 128 V N 1.788 121.703 119.914 0.002 0.000 2.273 128 V HA -0.075 4.045 4.120 0.001 0.000 0.242 128 V C -0.855 175.136 176.094 -0.171 0.000 1.035 128 V CA 1.450 63.720 62.300 -0.051 0.000 1.013 128 V CB -1.286 30.524 31.823 -0.022 0.000 0.652 128 V HN 0.235 nan 8.190 nan 0.000 0.452 129 P HA -0.152 nan 4.420 nan 0.000 0.214 129 P C 1.787 178.792 177.300 -0.492 0.000 1.163 129 P CA 1.677 64.432 63.100 -0.575 0.000 0.883 129 P CB -0.092 30.790 31.700 -1.364 0.000 0.788 130 I N -0.073 120.132 120.570 -0.609 0.000 2.315 130 I HA -0.089 4.082 4.170 0.001 0.000 0.248 130 I C 2.694 178.520 176.117 -0.485 0.000 1.117 130 I CA 1.607 62.488 61.300 -0.698 0.000 1.404 130 I CB -2.306 34.934 38.000 -1.268 0.000 1.071 130 I HN 0.016 nan 8.210 nan 0.000 0.419 131 G N 0.510 109.091 108.800 -0.365 0.000 2.440 131 G HA2 -0.246 3.714 3.960 0.001 0.000 0.218 131 G HA3 -0.246 3.714 3.960 0.001 0.000 0.218 131 G C 1.690 176.462 174.900 -0.213 0.000 1.154 131 G CA 1.446 46.407 45.100 -0.232 0.000 0.767 131 G HN 0.326 nan 8.290 nan 0.000 0.552 132 T N 0.924 115.356 114.554 -0.203 0.000 2.788 132 T HA 0.017 4.368 4.350 0.001 0.000 0.268 132 T C 2.216 176.773 174.700 -0.239 0.000 1.044 132 T CA 0.772 62.772 62.100 -0.166 0.000 1.139 132 T CB -0.106 68.707 68.868 -0.091 0.000 0.867 132 T HN 0.141 nan 8.240 nan 0.000 0.454 133 L N 0.225 121.274 121.223 -0.290 0.000 2.567 133 L HA 0.285 4.625 4.340 0.001 0.000 0.225 133 L C 2.499 179.086 176.870 -0.471 0.000 1.119 133 L CA 0.011 54.638 54.840 -0.356 0.000 0.871 133 L CB -0.262 41.581 42.059 -0.360 0.000 1.036 133 L HN 0.096 nan 8.230 nan 0.000 0.459 134 R N 1.452 121.720 120.500 -0.387 0.000 2.119 134 R HA -0.186 4.154 4.340 0.001 0.000 0.246 134 R C -0.680 175.477 176.300 -0.238 0.000 1.146 134 R CA 1.810 57.736 56.100 -0.289 0.000 0.962 134 R CB -0.981 29.209 30.300 -0.184 0.000 0.863 134 R HN 0.216 nan 8.270 nan 0.000 0.442 135 P HA -0.086 nan 4.420 nan 0.000 0.231 135 P C 0.119 177.274 177.300 -0.242 0.000 1.158 135 P CA 1.008 63.923 63.100 -0.308 0.000 0.763 135 P CB 0.041 31.484 31.700 -0.429 0.000 0.805 136 F N -1.911 117.958 119.950 -0.136 0.000 2.678 136 F HA 0.197 4.724 4.527 0.001 0.000 0.291 136 F C 1.887 177.627 175.800 -0.099 0.000 1.123 136 F CA -0.045 57.902 58.000 -0.088 0.000 1.395 136 F CB -1.111 37.847 39.000 -0.070 0.000 1.121 136 F HN -0.204 nan 8.300 nan 0.000 0.592 137 L N 0.004 121.173 121.223 -0.090 0.000 2.362 137 L HA -0.123 4.217 4.340 0.001 0.000 0.219 137 L C 0.274 177.207 176.870 0.105 0.000 1.134 137 L CA 0.494 55.280 54.840 -0.090 0.000 0.807 137 L CB -0.723 41.207 42.059 -0.215 0.000 0.927 137 L HN 0.168 nan 8.230 nan 0.000 0.447 138 N N -1.324 117.451 118.700 0.125 0.000 2.727 138 N HA -0.227 4.513 4.740 0.001 0.000 0.249 138 N C -0.656 174.966 175.510 0.187 0.000 1.048 138 N CA 0.658 53.789 53.050 0.135 0.000 0.714 138 N CB -1.529 37.035 38.487 0.128 0.000 0.959 138 N HN 0.443 nan 8.380 nan 0.000 0.544 139 W N 1.205 122.491 121.300 -0.024 0.000 2.316 139 W HA 0.397 5.057 4.660 0.001 0.000 0.311 139 W C 1.664 178.175 176.519 -0.013 0.000 1.217 139 W CA 0.044 57.378 57.345 -0.019 0.000 1.199 139 W CB 0.454 29.886 29.460 -0.047 0.000 1.202 139 W HN 0.202 nan 8.180 nan 0.000 0.528 140 T N 2.501 116.833 114.554 -0.370 0.000 3.051 140 T HA 0.437 4.788 4.350 0.001 0.000 0.255 140 T C 0.985 175.237 174.700 -0.746 0.000 1.085 140 T CA 0.613 62.461 62.100 -0.421 0.000 1.109 140 T CB -0.495 68.267 68.868 -0.177 0.000 0.921 140 T HN 1.313 nan 8.240 nan 0.000 0.488 141 G N 2.166 110.078 108.800 -1.481 0.000 2.631 141 G HA2 0.033 3.994 3.960 0.001 0.000 0.504 141 G HA3 0.033 3.994 3.960 0.001 0.000 0.504 141 G C -3.003 171.675 174.900 -0.370 0.000 1.306 141 G CA -0.729 43.655 45.100 -1.193 0.000 0.897 141 G HN 0.393 nan 8.290 nan 0.000 0.520 142 P HA 0.211 nan 4.420 nan 0.000 0.265 142 P C -1.899 175.384 177.300 -0.028 0.000 1.187 142 P CA -0.414 62.693 63.100 0.011 0.000 0.766 142 P CB -0.018 31.695 31.700 0.023 0.000 0.820 143 P HA 0.154 nan 4.420 nan 0.000 0.258 143 P C 0.031 177.405 177.300 0.124 0.000 1.403 143 P CA 0.523 63.662 63.100 0.065 0.000 0.826 143 P CB 0.201 31.929 31.700 0.047 0.000 1.414 144 E N 2.150 122.451 120.200 0.168 0.000 2.113 144 E HA 0.256 4.607 4.350 0.001 0.000 0.273 144 E C -2.428 174.479 176.600 0.510 0.000 0.924 144 E CA -2.853 53.733 56.400 0.310 0.000 0.764 144 E CB 1.634 31.529 29.700 0.325 0.000 1.104 144 E HN 0.033 nan 8.360 nan 0.000 0.406 145 P HA 0.032 nan 4.420 nan 0.000 0.275 145 P C 0.695 178.058 177.300 0.105 0.000 1.228 145 P CA 0.031 63.319 63.100 0.314 0.000 0.786 145 P CB 1.111 32.992 31.700 0.301 0.000 0.927 146 I N 1.514 121.908 120.570 -0.294 0.000 2.454 146 I HA -0.254 3.916 4.170 0.001 0.000 0.254 146 I C 1.892 177.733 176.117 -0.459 0.000 1.156 146 I CA 1.469 62.207 61.300 -0.937 0.000 1.433 146 I CB -0.040 37.277 38.000 -1.138 0.000 1.082 146 I HN 0.373 nan 8.210 nan 0.000 0.432 147 E N 0.609 120.590 120.200 -0.365 0.000 2.160 147 E HA -0.229 4.122 4.350 0.001 0.000 0.195 147 E C 2.211 178.628 176.600 -0.305 0.000 0.991 147 E CA 1.297 57.385 56.400 -0.520 0.000 0.810 147 E CB -0.212 28.607 29.700 -1.468 0.000 0.742 147 E HN 0.641 nan 8.360 nan 0.000 0.466 148 A N 1.135 123.944 122.820 -0.019 0.000 1.873 148 A HA -0.091 4.230 4.320 0.001 0.000 0.215 148 A C 2.382 180.057 177.584 0.151 0.000 1.186 148 A CA 1.655 53.855 52.037 0.272 0.000 0.616 148 A CB -0.790 18.432 19.000 0.371 0.000 0.823 148 A HN 0.307 nan 8.150 nan 0.000 0.442 149 A N -0.541 122.310 122.820 0.053 0.000 1.933 149 A HA 0.015 4.335 4.320 0.001 0.000 0.218 149 A C 2.202 179.802 177.584 0.027 0.000 1.175 149 A CA 1.775 53.843 52.037 0.051 0.000 0.628 149 A CB -0.896 18.107 19.000 0.005 0.000 0.814 149 A HN 0.410 nan 8.150 nan 0.000 0.444 150 V N -0.158 119.729 119.914 -0.044 0.000 2.343 150 V HA -0.235 3.886 4.120 0.001 0.000 0.247 150 V C 2.999 179.220 176.094 0.211 0.000 1.051 150 V CA 1.853 64.171 62.300 0.030 0.000 1.036 150 V CB -1.252 30.591 31.823 0.032 0.000 0.654 150 V HN 0.597 nan 8.190 nan 0.000 0.451 151 A N -0.021 122.918 122.820 0.198 0.000 2.015 151 A HA -0.176 4.144 4.320 0.001 0.000 0.219 151 A C 2.390 180.097 177.584 0.205 0.000 1.163 151 A CA 1.490 53.672 52.037 0.242 0.000 0.646 151 A CB -0.401 18.760 19.000 0.269 0.000 0.806 151 A HN 0.538 nan 8.150 nan 0.000 0.448 152 R N -2.235 118.369 120.500 0.174 0.000 2.093 152 R HA 0.026 4.366 4.340 0.001 0.000 0.224 152 R C 1.945 178.315 176.300 0.117 0.000 1.101 152 R CA 1.181 57.365 56.100 0.139 0.000 0.979 152 R CB -0.408 29.972 30.300 0.135 0.000 0.877 152 R HN 0.561 nan 8.270 nan 0.000 0.441 153 F N 1.267 121.180 119.950 -0.061 0.000 2.039 153 F HA -0.059 4.468 4.527 0.001 0.000 0.294 153 F C 0.495 176.166 175.800 -0.215 0.000 1.130 153 F CA 1.006 58.880 58.000 -0.210 0.000 1.189 153 F CB -0.176 38.574 39.000 -0.417 0.000 0.983 153 F HN -0.268 nan 8.300 nan 0.000 0.471 154 F N 0.776 120.809 119.950 0.138 0.000 2.418 154 F HA 0.174 4.701 4.527 0.001 0.000 0.341 154 F C 1.855 177.666 175.800 0.017 0.000 1.120 154 F CA -0.033 57.983 58.000 0.028 0.000 1.232 154 F CB 0.510 39.628 39.000 0.197 0.000 1.175 154 F HN 0.020 nan 8.300 nan 0.000 0.569 155 S N 1.255 117.054 115.700 0.165 0.000 2.383 155 S HA 0.309 4.780 4.470 0.001 0.000 0.227 155 S C 0.590 175.271 174.600 0.135 0.000 1.026 155 S CA 0.562 58.821 58.200 0.098 0.000 0.981 155 S CB -0.232 62.990 63.200 0.037 0.000 0.818 155 S HN 0.852 nan 8.310 nan 0.000 0.472 156 A N 0.079 122.997 122.820 0.163 0.000 2.604 156 A HA 0.724 5.044 4.320 0.001 0.000 0.295 156 A C -0.699 176.974 177.584 0.148 0.000 1.067 156 A CA -0.377 51.749 52.037 0.149 0.000 0.683 156 A CB 1.217 20.275 19.000 0.098 0.000 1.281 156 A HN 0.852 nan 8.150 nan 0.000 0.407 157 S N -0.935 114.864 115.700 0.165 0.000 2.615 157 S HA 0.658 5.129 4.470 0.001 0.000 0.269 157 S C -1.062 173.657 174.600 0.197 0.000 1.161 157 S CA -0.624 57.676 58.200 0.166 0.000 0.817 157 S CB 1.122 64.473 63.200 0.253 0.000 1.131 157 S HN 1.869 nan 8.310 nan 0.000 0.467 158 c N 2.181 120.918 118.600 0.228 0.000 2.271 158 c HA 0.782 5.353 4.570 0.001 0.000 0.323 158 c C -0.707 173.577 174.090 0.323 0.000 1.245 158 c CA -0.116 56.366 56.329 0.255 0.000 1.548 158 c CB -0.837 41.834 42.510 0.268 0.000 2.214 158 c HN 0.676 nan 8.230 nan 0.000 0.477 159 V N 8.817 128.879 119.914 0.247 0.000 2.320 159 V HA 0.307 4.428 4.120 0.001 0.000 0.268 159 V C -2.230 173.966 176.094 0.170 0.000 1.021 159 V CA -1.264 61.150 62.300 0.190 0.000 0.813 159 V CB 0.968 32.816 31.823 0.040 0.000 1.054 159 V HN 0.735 nan 8.190 nan 0.000 0.444 160 P HA 0.231 nan 4.420 nan 0.000 0.264 160 P C 1.148 178.671 177.300 0.371 0.000 1.193 160 P CA 1.497 64.757 63.100 0.268 0.000 0.763 160 P CB 0.757 32.652 31.700 0.325 0.000 0.810 161 G N 1.686 110.675 108.800 0.315 0.000 2.195 161 G HA2 -0.184 3.776 3.960 0.001 0.000 0.246 161 G HA3 -0.184 3.776 3.960 0.001 0.000 0.246 161 G C 0.440 175.394 174.900 0.089 0.000 0.984 161 G CA -0.019 45.254 45.100 0.289 0.000 0.633 161 G HN 0.844 nan 8.290 nan 0.000 0.525 162 A N 0.403 123.256 122.820 0.055 0.000 2.445 162 A HA 0.469 4.790 4.320 0.001 0.000 0.242 162 A C 0.508 178.156 177.584 0.107 0.000 1.075 162 A CA 0.505 52.542 52.037 -0.000 0.000 0.777 162 A CB 0.292 19.278 19.000 -0.023 0.000 1.013 162 A HN 0.414 nan 8.150 nan 0.000 0.493 163 D N 1.473 121.986 120.400 0.189 0.000 2.349 163 D HA -0.007 4.633 4.640 0.001 0.000 0.266 163 D C 0.955 177.389 176.300 0.223 0.000 1.293 163 D CA 0.350 54.483 54.000 0.222 0.000 0.926 163 D CB 0.535 41.512 40.800 0.294 0.000 1.090 163 D HN 0.620 nan 8.370 nan 0.000 0.502 164 K N 2.558 123.032 120.400 0.125 0.000 2.211 164 K HA -0.075 4.245 4.320 0.001 0.000 0.203 164 K C 1.789 178.418 176.600 0.047 0.000 1.050 164 K CA 0.895 57.241 56.287 0.098 0.000 0.945 164 K CB 0.001 32.544 32.500 0.072 0.000 0.732 164 K HN 0.544 nan 8.250 nan 0.000 0.451 165 G N 0.965 109.771 108.800 0.010 0.000 2.484 165 G HA2 -0.287 3.673 3.960 0.001 0.000 0.215 165 G HA3 -0.287 3.673 3.960 0.001 0.000 0.215 165 G C 1.232 176.054 174.900 -0.130 0.000 1.219 165 G CA 0.696 45.770 45.100 -0.044 0.000 0.791 165 G HN 0.386 nan 8.290 nan 0.000 0.550 166 Q N -0.783 118.842 119.800 -0.292 0.000 2.331 166 Q HA 0.189 4.529 4.340 0.001 0.000 0.203 166 Q C -0.046 175.494 176.000 -0.766 0.000 0.944 166 Q CA 0.377 55.793 55.803 -0.646 0.000 0.892 166 Q CB 0.305 28.388 28.738 -1.092 0.000 0.983 166 Q HN 0.518 nan 8.270 nan 0.000 0.482 167 F N 0.542 120.520 119.950 0.046 0.000 2.523 167 F HA 0.319 4.846 4.527 0.001 0.000 0.322 167 F C -1.943 173.897 175.800 0.066 0.000 1.361 167 F CA -2.356 55.681 58.000 0.061 0.000 1.151 167 F CB 1.174 40.210 39.000 0.060 0.000 1.391 167 F HN -0.083 nan 8.300 nan 0.000 0.566 168 P HA -0.101 nan 4.420 nan 0.000 0.223 168 P C 1.178 178.565 177.300 0.145 0.000 1.151 168 P CA 1.139 64.313 63.100 0.123 0.000 0.787 168 P CB 0.439 32.184 31.700 0.074 0.000 0.788 169 N N -0.400 118.404 118.700 0.174 0.000 2.494 169 N HA 0.002 4.742 4.740 0.001 0.000 0.182 169 N C 1.583 177.214 175.510 0.202 0.000 1.076 169 N CA 0.455 53.610 53.050 0.175 0.000 0.908 169 N CB -0.647 37.947 38.487 0.178 0.000 0.967 169 N HN 0.093 nan 8.380 nan 0.000 0.449 170 L N -1.207 120.149 121.223 0.221 0.000 2.509 170 L HA 0.093 4.434 4.340 0.001 0.000 0.222 170 L C 1.050 178.030 176.870 0.184 0.000 1.123 170 L CA 0.182 55.148 54.840 0.210 0.000 0.856 170 L CB 0.195 42.361 42.059 0.178 0.000 0.985 170 L HN 0.280 nan 8.230 nan 0.000 0.456 171 c N -1.558 117.142 118.600 0.167 0.000 3.065 171 c HA 0.091 4.662 4.570 0.001 0.000 0.285 171 c C 2.645 176.814 174.090 0.133 0.000 1.257 171 c CA -0.455 55.962 56.329 0.146 0.000 1.691 171 c CB -0.177 42.409 42.510 0.126 0.000 2.089 171 c HN 0.446 nan 8.230 nan 0.000 0.630 172 R N 1.298 121.876 120.500 0.129 0.000 2.112 172 R HA -0.164 4.177 4.340 0.001 0.000 0.242 172 R C 1.797 178.165 176.300 0.114 0.000 1.137 172 R CA 1.668 57.833 56.100 0.108 0.000 0.944 172 R CB -0.355 30.007 30.300 0.104 0.000 0.857 172 R HN 0.473 nan 8.270 nan 0.000 0.435 173 L N 0.474 121.779 121.223 0.137 0.000 2.362 173 L HA -0.067 4.274 4.340 0.001 0.000 0.219 173 L C 0.903 177.916 176.870 0.239 0.000 1.134 173 L CA -0.164 54.772 54.840 0.160 0.000 0.807 173 L CB -0.182 41.958 42.059 0.135 0.000 0.927 173 L HN 0.324 nan 8.230 nan 0.000 0.447 174 c N 0.274 118.999 118.600 0.209 0.000 2.679 174 c HA 0.164 4.734 4.570 0.001 0.000 0.417 174 c C 1.781 175.880 174.090 0.014 0.000 1.302 174 c CA -0.091 56.355 56.329 0.195 0.000 1.973 174 c CB 0.698 43.292 42.510 0.140 0.000 2.715 174 c HN 0.517 nan 8.230 nan 0.000 0.628 175 A N 1.868 124.520 122.820 -0.281 0.000 2.308 175 A HA 0.425 4.746 4.320 0.001 0.000 0.217 175 A C 1.177 178.620 177.584 -0.235 0.000 1.216 175 A CA 0.506 52.307 52.037 -0.393 0.000 0.864 175 A CB -0.489 17.953 19.000 -0.931 0.000 0.902 175 A HN 1.077 nan 8.150 nan 0.000 0.499 176 G N 0.261 108.972 108.800 -0.149 0.000 2.491 176 G HA2 0.389 4.350 3.960 0.001 0.000 0.238 176 G HA3 0.389 4.350 3.960 0.001 0.000 0.238 176 G C 0.011 174.875 174.900 -0.059 0.000 1.277 176 G CA 0.241 45.287 45.100 -0.090 0.000 0.851 176 G HN 0.209 nan 8.290 nan 0.000 0.573 177 T N 1.469 115.993 114.554 -0.050 0.000 2.817 177 T HA 0.517 4.868 4.350 0.001 0.000 0.293 177 T C 1.447 176.134 174.700 -0.021 0.000 0.964 177 T CA 0.558 62.638 62.100 -0.033 0.000 1.085 177 T CB 1.087 69.936 68.868 -0.032 0.000 0.921 177 T HN 1.576 nan 8.240 nan 0.000 0.502 178 G N 3.398 112.191 108.800 -0.013 0.000 2.660 178 G HA2 -0.319 3.642 3.960 0.001 0.000 0.321 178 G HA3 -0.319 3.642 3.960 0.001 0.000 0.321 178 G C 0.798 175.696 174.900 -0.004 0.000 1.246 178 G CA 0.277 45.373 45.100 -0.006 0.000 1.000 178 G HN 0.668 nan 8.290 nan 0.000 0.550 179 E N 1.827 122.024 120.200 -0.004 0.000 2.511 179 E HA 0.027 4.377 4.350 0.001 0.000 0.196 179 E C 1.845 178.441 176.600 -0.006 0.000 1.066 179 E CA 0.332 56.730 56.400 -0.002 0.000 0.871 179 E CB -0.186 29.512 29.700 -0.002 0.000 0.863 179 E HN 0.503 nan 8.360 nan 0.000 0.520 180 N N 0.984 119.676 118.700 -0.014 0.000 2.336 180 N HA -0.030 4.710 4.740 0.001 0.000 0.189 180 N C 0.437 175.936 175.510 -0.018 0.000 1.113 180 N CA 0.066 53.102 53.050 -0.023 0.000 0.858 180 N CB 0.477 38.943 38.487 -0.035 0.000 0.970 180 N HN 0.099 nan 8.380 nan 0.000 0.471 181 K N 0.603 120.999 120.400 -0.006 0.000 2.412 181 K HA -0.008 4.313 4.320 0.001 0.000 0.281 181 K C 0.626 177.246 176.600 0.033 0.000 1.027 181 K CA 0.137 56.429 56.287 0.007 0.000 0.989 181 K CB 0.475 32.984 32.500 0.015 0.000 0.935 181 K HN 0.162 nan 8.250 nan 0.000 0.475 182 c N 2.737 121.369 118.600 0.054 0.000 4.400 182 c HA -0.221 4.350 4.570 0.001 0.000 0.275 182 c C 0.601 174.746 174.090 0.093 0.000 1.391 182 c CA 0.310 56.696 56.329 0.094 0.000 1.816 182 c CB -2.365 40.207 42.510 0.102 0.000 1.404 182 c HN 0.906 nan 8.230 nan 0.000 0.754 183 A N -0.236 122.610 122.820 0.043 0.000 2.445 183 A HA 0.476 4.797 4.320 0.001 0.000 0.242 183 A C -0.146 177.431 177.584 -0.012 0.000 1.075 183 A CA 0.315 52.360 52.037 0.013 0.000 0.777 183 A CB -0.026 18.944 19.000 -0.049 0.000 1.013 183 A HN 1.099 nan 8.150 nan 0.000 0.493 184 F N 2.934 122.784 119.950 -0.166 0.000 2.640 184 F HA 0.411 4.938 4.527 0.001 0.000 0.354 184 F C 0.824 176.135 175.800 -0.815 0.000 1.213 184 F CA 0.954 58.784 58.000 -0.284 0.000 1.314 184 F CB -0.355 38.595 39.000 -0.084 0.000 1.679 184 F HN 0.738 nan 8.300 nan 0.000 0.622 185 S N -0.970 113.938 115.700 -1.320 0.000 2.656 185 S HA 0.190 4.660 4.470 0.001 0.000 0.265 185 S C 0.470 174.589 174.600 -0.801 0.000 1.132 185 S CA -0.411 57.069 58.200 -1.199 0.000 0.819 185 S CB 0.832 63.755 63.200 -0.462 0.000 1.119 185 S HN -0.053 nan 8.310 nan 0.000 0.476 186 S N 0.938 116.425 115.700 -0.354 0.000 2.469 186 S HA -0.094 4.376 4.470 0.001 0.000 0.238 186 S C 1.777 176.339 174.600 -0.063 0.000 0.998 186 S CA 1.179 59.338 58.200 -0.067 0.000 0.957 186 S CB -0.459 62.737 63.200 -0.006 0.000 0.764 186 S HN 0.603 nan 8.310 nan 0.000 0.514 187 Q N 0.958 120.691 119.800 -0.111 0.000 2.181 187 Q HA -0.078 4.263 4.340 0.001 0.000 0.205 187 Q C 0.948 176.908 176.000 -0.068 0.000 0.980 187 Q CA 0.950 56.706 55.803 -0.078 0.000 0.862 187 Q CB -0.378 28.311 28.738 -0.083 0.000 0.905 187 Q HN 0.521 nan 8.270 nan 0.000 0.429 188 E N 1.569 121.725 120.200 -0.072 0.000 2.105 188 E HA 0.093 4.443 4.350 0.001 0.000 0.285 188 E C -2.047 174.561 176.600 0.013 0.000 1.055 188 E CA -2.283 54.099 56.400 -0.030 0.000 0.843 188 E CB 1.270 30.981 29.700 0.018 0.000 1.067 188 E HN -0.138 nan 8.360 nan 0.000 0.398 189 P HA -0.107 nan 4.420 nan 0.000 0.225 189 P C -0.238 177.121 177.300 0.099 0.000 1.148 189 P CA 0.937 64.004 63.100 -0.057 0.000 0.779 189 P CB 0.100 31.675 31.700 -0.208 0.000 0.780 190 Y N -2.374 117.976 120.300 0.084 0.000 2.571 190 Y HA 0.289 4.840 4.550 0.001 0.000 0.275 190 Y C 0.706 176.667 175.900 0.101 0.000 1.179 190 Y CA -2.009 56.139 58.100 0.079 0.000 1.242 190 Y CB -1.322 37.177 38.460 0.065 0.000 1.126 190 Y HN -0.089 nan 8.280 nan 0.000 0.524 191 F N 0.684 120.686 119.950 0.087 0.000 2.418 191 F HA 0.438 4.966 4.527 0.001 0.000 0.341 191 F C 1.081 176.855 175.800 -0.044 0.000 1.120 191 F CA 0.205 58.184 58.000 -0.036 0.000 1.232 191 F CB 0.619 39.542 39.000 -0.128 0.000 1.175 191 F HN 0.051 nan 8.300 nan 0.000 0.569 192 S N 3.384 118.382 115.700 -1.171 0.000 3.654 192 S HA -0.302 4.169 4.470 0.001 0.000 0.640 192 S C 0.714 175.102 174.600 -0.354 0.000 2.223 192 S CA 0.455 58.082 58.200 -0.954 0.000 2.391 192 S CB -1.035 61.648 63.200 -0.862 0.000 0.328 192 S HN 0.805 nan 8.310 nan 0.000 1.790 193 Y N 1.061 121.246 120.300 -0.192 0.000 2.040 193 Y HA -0.157 4.394 4.550 0.001 0.000 0.275 193 Y C 3.092 178.957 175.900 -0.057 0.000 1.171 193 Y CA 2.196 60.234 58.100 -0.104 0.000 1.123 193 Y CB -1.353 37.028 38.460 -0.133 0.000 0.963 193 Y HN 0.649 nan 8.280 nan 0.000 0.493 194 S N -0.418 115.363 115.700 0.134 0.000 2.368 194 S HA -0.157 4.314 4.470 0.001 0.000 0.225 194 S C 2.381 177.062 174.600 0.136 0.000 1.030 194 S CA 1.311 59.581 58.200 0.117 0.000 0.999 194 S CB -0.979 62.275 63.200 0.090 0.000 0.844 194 S HN 0.623 nan 8.310 nan 0.000 0.459 195 G N 0.613 109.478 108.800 0.108 0.000 2.404 195 G HA2 -0.016 3.945 3.960 0.001 0.000 0.215 195 G HA3 -0.016 3.945 3.960 0.001 0.000 0.215 195 G C 1.649 176.622 174.900 0.122 0.000 1.174 195 G CA 0.880 46.084 45.100 0.174 0.000 0.780 195 G HN 0.639 nan 8.290 nan 0.000 0.537 196 A N 0.338 123.196 122.820 0.064 0.000 1.902 196 A HA 0.038 4.358 4.320 0.001 0.000 0.217 196 A C 2.170 179.738 177.584 -0.026 0.000 1.181 196 A CA 1.574 53.611 52.037 0.001 0.000 0.623 196 A CB -0.575 18.448 19.000 0.038 0.000 0.818 196 A HN 0.343 nan 8.150 nan 0.000 0.443 197 F N 0.658 120.535 119.950 -0.122 0.000 2.134 197 F HA -0.125 4.403 4.527 0.001 0.000 0.299 197 F C 2.162 177.858 175.800 -0.173 0.000 1.097 197 F CA 1.938 59.840 58.000 -0.164 0.000 1.264 197 F CB -0.212 38.690 39.000 -0.163 0.000 1.001 197 F HN 0.170 nan 8.300 nan 0.000 0.479 198 K N -0.501 119.815 120.400 -0.140 0.000 2.097 198 K HA -0.245 4.075 4.320 0.001 0.000 0.206 198 K C 2.469 178.829 176.600 -0.400 0.000 1.049 198 K CA 1.445 57.623 56.287 -0.183 0.000 0.933 198 K CB -0.847 31.712 32.500 0.099 0.000 0.717 198 K HN 0.471 nan 8.250 nan 0.000 0.442 199 c N 1.016 119.127 118.600 -0.815 0.000 2.411 199 c HA -0.115 4.455 4.570 0.001 0.000 0.279 199 c C 2.504 176.271 174.090 -0.539 0.000 1.288 199 c CA 0.767 56.352 56.329 -1.239 0.000 1.764 199 c CB -0.861 40.946 42.510 -1.172 0.000 1.974 199 c HN 0.552 nan 8.230 nan 0.000 0.498 200 L N 0.922 121.910 121.223 -0.391 0.000 2.102 200 L HA 0.140 4.481 4.340 0.001 0.000 0.202 200 L C 2.806 179.541 176.870 -0.226 0.000 1.076 200 L CA 1.580 56.267 54.840 -0.254 0.000 0.761 200 L CB -0.888 41.065 42.059 -0.177 0.000 0.921 200 L HN 0.209 nan 8.230 nan 0.000 0.444 201 R N -0.074 120.203 120.500 -0.371 0.000 2.091 201 R HA -0.168 4.172 4.340 0.001 0.000 0.238 201 R C 1.495 177.720 176.300 -0.126 0.000 1.136 201 R CA 1.670 57.614 56.100 -0.261 0.000 0.959 201 R CB -0.576 29.480 30.300 -0.407 0.000 0.856 201 R HN 0.434 nan 8.270 nan 0.000 0.437 202 D N -1.151 119.179 120.400 -0.117 0.000 2.371 202 D HA 0.012 4.653 4.640 0.001 0.000 0.221 202 D C 1.132 177.414 176.300 -0.030 0.000 0.986 202 D CA 1.131 55.111 54.000 -0.034 0.000 0.899 202 D CB 0.134 40.965 40.800 0.052 0.000 0.902 202 D HN 0.497 nan 8.370 nan 0.000 0.530 203 G N -0.052 108.712 108.800 -0.060 0.000 2.157 203 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 203 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 203 G C 1.200 176.078 174.900 -0.037 0.000 0.979 203 G CA 0.571 45.645 45.100 -0.043 0.000 0.650 203 G HN 0.504 nan 8.290 nan 0.000 0.529 204 A N -0.393 122.396 122.820 -0.052 0.000 1.970 204 A HA 0.600 4.920 4.320 0.001 0.000 0.216 204 A C 1.755 179.303 177.584 -0.059 0.000 1.170 204 A CA 2.180 54.201 52.037 -0.027 0.000 0.645 204 A CB -0.156 18.853 19.000 0.015 0.000 0.816 204 A HN 1.812 nan 8.150 nan 0.000 0.447 205 G N -2.127 106.604 108.800 -0.115 0.000 2.932 205 G HA2 0.475 4.435 3.960 0.001 0.000 0.283 205 G HA3 0.475 4.435 3.960 0.001 0.000 0.283 205 G C -0.449 174.394 174.900 -0.096 0.000 1.336 205 G CA 0.072 45.097 45.100 -0.124 0.000 1.056 205 G HN 0.032 nan 8.290 nan 0.000 0.522 206 D N -1.758 118.575 120.400 -0.113 0.000 2.469 206 D HA 0.129 4.769 4.640 0.001 0.000 0.240 206 D C -0.002 176.305 176.300 0.012 0.000 1.087 206 D CA 0.467 54.445 54.000 -0.037 0.000 0.876 206 D CB 1.844 42.551 40.800 -0.155 0.000 1.160 206 D HN 0.139 nan 8.370 nan 0.000 0.497 207 V N 0.616 120.428 119.914 -0.171 0.000 2.760 207 V HA 0.699 4.820 4.120 0.001 0.000 0.309 207 V C -1.713 174.066 176.094 -0.525 0.000 1.077 207 V CA -0.687 61.435 62.300 -0.298 0.000 0.910 207 V CB 1.889 33.491 31.823 -0.368 0.000 1.008 207 V HN 0.076 nan 8.190 nan 0.000 0.424 208 A N 6.055 128.609 122.820 -0.444 0.000 2.304 208 A HA 0.841 5.161 4.320 0.001 0.000 0.314 208 A C -1.230 176.129 177.584 -0.376 0.000 1.187 208 A CA -0.331 51.503 52.037 -0.338 0.000 0.810 208 A CB 0.652 19.625 19.000 -0.044 0.000 1.183 208 A HN 0.720 nan 8.150 nan 0.000 0.487 209 F N 3.937 123.854 119.950 -0.056 0.000 2.303 209 F HA 0.536 5.063 4.527 0.001 0.000 0.368 209 F C 0.517 176.377 175.800 0.099 0.000 1.105 209 F CA -0.498 57.516 58.000 0.023 0.000 1.153 209 F CB 0.286 39.291 39.000 0.008 0.000 1.362 209 F HN 0.575 nan 8.300 nan 0.000 0.511 210 I N -0.825 119.906 120.570 0.268 0.000 3.550 210 I HA 0.621 4.792 4.170 0.001 0.000 0.307 210 I C -0.732 175.519 176.117 0.223 0.000 1.178 210 I CA -1.618 59.848 61.300 0.276 0.000 1.001 210 I CB 1.946 40.037 38.000 0.152 0.000 1.360 210 I HN 0.242 nan 8.210 nan 0.000 0.477 211 R N 1.309 121.865 120.500 0.093 0.000 2.532 211 R HA 0.222 4.562 4.340 0.001 0.000 0.272 211 R C 1.011 177.201 176.300 -0.182 0.000 1.032 211 R CA -0.189 55.875 56.100 -0.060 0.000 1.089 211 R CB 1.165 31.120 30.300 -0.575 0.000 1.098 211 R HN 0.859 nan 8.270 nan 0.000 0.526 212 E N 1.856 121.954 120.200 -0.171 0.000 2.204 212 E HA -0.167 4.183 4.350 0.001 0.000 0.195 212 E C 0.892 177.266 176.600 -0.377 0.000 0.990 212 E CA 2.044 58.240 56.400 -0.339 0.000 0.821 212 E CB -0.095 29.219 29.700 -0.643 0.000 0.750 212 E HN 0.670 nan 8.360 nan 0.000 0.477 213 S N -0.288 115.181 115.700 -0.384 0.000 2.501 213 S HA 0.018 4.489 4.470 0.001 0.000 0.220 213 S C 1.908 176.377 174.600 -0.219 0.000 0.997 213 S CA 0.704 58.742 58.200 -0.269 0.000 0.919 213 S CB -0.233 62.745 63.200 -0.371 0.000 0.778 213 S HN 0.199 nan 8.310 nan 0.000 0.523 214 T N 2.587 116.924 114.554 -0.361 0.000 2.652 214 T HA -0.110 4.241 4.350 0.001 0.000 0.267 214 T C 1.832 176.226 174.700 -0.509 0.000 1.039 214 T CA 1.573 63.434 62.100 -0.397 0.000 1.153 214 T CB -0.828 67.802 68.868 -0.396 0.000 0.863 214 T HN 0.315 nan 8.240 nan 0.000 0.428 215 V N 0.581 120.058 119.914 -0.729 0.000 2.469 215 V HA -0.145 3.976 4.120 0.001 0.000 0.251 215 V C 1.887 177.625 176.094 -0.592 0.000 1.064 215 V CA 1.700 63.419 62.300 -0.968 0.000 1.066 215 V CB -0.701 30.523 31.823 -0.999 0.000 0.667 215 V HN 0.514 nan 8.190 nan 0.000 0.461 216 F N 0.381 120.160 119.950 -0.286 0.000 2.367 216 F HA 0.059 4.586 4.527 0.001 0.000 0.298 216 F C 2.365 178.081 175.800 -0.142 0.000 1.094 216 F CA 1.449 59.349 58.000 -0.166 0.000 1.409 216 F CB -0.258 38.655 39.000 -0.144 0.000 1.064 216 F HN 0.199 nan 8.300 nan 0.000 0.528 217 E N 0.162 120.354 120.200 -0.013 0.000 2.072 217 E HA -0.164 4.187 4.350 0.001 0.000 0.190 217 E C 1.307 177.892 176.600 -0.026 0.000 0.982 217 E CA 1.406 57.782 56.400 -0.041 0.000 0.803 217 E CB -0.073 29.568 29.700 -0.098 0.000 0.755 217 E HN 0.302 nan 8.360 nan 0.000 0.453 218 D N -0.336 120.039 120.400 -0.040 0.000 2.240 218 D HA 0.064 4.704 4.640 0.001 0.000 0.206 218 D C 0.019 176.351 176.300 0.052 0.000 0.963 218 D CA 0.613 54.636 54.000 0.037 0.000 0.863 218 D CB 0.430 41.319 40.800 0.148 0.000 0.973 218 D HN 0.021 nan 8.370 nan 0.000 0.501 219 L N 1.176 122.410 121.223 0.019 0.000 2.318 219 L HA 0.255 4.595 4.340 0.001 0.000 0.277 219 L C 1.054 177.935 176.870 0.018 0.000 1.008 219 L CA -0.353 54.503 54.840 0.028 0.000 0.846 219 L CB 1.899 43.981 42.059 0.038 0.000 1.220 219 L HN -0.096 nan 8.230 nan 0.000 0.423 220 S N -0.043 115.677 115.700 0.034 0.000 2.414 220 S HA -0.069 4.402 4.470 0.001 0.000 0.227 220 S C 0.496 175.123 174.600 0.045 0.000 1.022 220 S CA 0.060 58.285 58.200 0.041 0.000 0.958 220 S CB -0.077 63.143 63.200 0.034 0.000 0.797 220 S HN 0.661 nan 8.310 nan 0.000 0.493 221 D N 2.066 122.490 120.400 0.039 0.000 2.249 221 D HA 0.171 4.812 4.640 0.001 0.000 0.246 221 D C 1.207 177.531 176.300 0.040 0.000 1.114 221 D CA -0.394 53.630 54.000 0.039 0.000 0.854 221 D CB 1.144 41.964 40.800 0.034 0.000 1.132 221 D HN 0.427 nan 8.370 nan 0.000 0.461 222 E N 3.137 123.364 120.200 0.044 0.000 2.160 222 E HA -0.271 4.080 4.350 0.001 0.000 0.195 222 E C 1.444 178.066 176.600 0.036 0.000 0.991 222 E CA 1.176 57.603 56.400 0.045 0.000 0.810 222 E CB -0.151 29.580 29.700 0.053 0.000 0.742 222 E HN 0.404 nan 8.360 nan 0.000 0.466 223 A N 1.131 123.970 122.820 0.031 0.000 2.015 223 A HA -0.160 4.161 4.320 0.001 0.000 0.219 223 A C 1.930 179.532 177.584 0.030 0.000 1.163 223 A CA 1.389 53.440 52.037 0.023 0.000 0.646 223 A CB -0.308 18.701 19.000 0.016 0.000 0.806 223 A HN 0.323 nan 8.150 nan 0.000 0.448 224 E N -0.560 119.670 120.200 0.050 0.000 2.107 224 E HA -0.075 4.275 4.350 0.001 0.000 0.191 224 E C 2.238 178.936 176.600 0.164 0.000 0.982 224 E CA 0.651 57.106 56.400 0.092 0.000 0.809 224 E CB -0.055 29.705 29.700 0.101 0.000 0.756 224 E HN 0.502 nan 8.360 nan 0.000 0.459 225 R N 0.679 121.242 120.500 0.105 0.000 2.148 225 R HA -0.072 4.268 4.340 0.001 0.000 0.223 225 R C 1.260 177.616 176.300 0.094 0.000 1.088 225 R CA 0.793 56.947 56.100 0.089 0.000 0.985 225 R CB 0.027 30.272 30.300 -0.091 0.000 0.880 225 R HN 0.120 nan 8.270 nan 0.000 0.451 226 D N 0.964 121.395 120.400 0.051 0.000 2.350 226 D HA -0.108 4.533 4.640 0.001 0.000 0.216 226 D C 0.801 177.094 176.300 -0.012 0.000 0.968 226 D CA 0.990 55.002 54.000 0.020 0.000 0.894 226 D CB 0.151 40.956 40.800 0.007 0.000 0.909 226 D HN 0.357 nan 8.370 nan 0.000 0.520 227 E N -0.996 119.188 120.200 -0.026 0.000 2.479 227 E HA 0.019 4.370 4.350 0.001 0.000 0.193 227 E C -0.379 175.955 176.600 -0.444 0.000 1.049 227 E CA 0.011 56.280 56.400 -0.218 0.000 0.870 227 E CB 0.473 30.006 29.700 -0.278 0.000 0.944 227 E HN 0.271 nan 8.360 nan 0.000 0.492 228 Y N -0.036 120.250 120.300 -0.023 0.000 2.570 228 Y HA 0.410 4.960 4.550 0.001 0.000 0.345 228 Y C 0.151 176.032 175.900 -0.032 0.000 1.014 228 Y CA -0.984 57.109 58.100 -0.012 0.000 1.063 228 Y CB 1.827 40.314 38.460 0.046 0.000 1.272 228 Y HN -0.216 nan 8.280 nan 0.000 0.477 229 E N 1.289 121.569 120.200 0.133 0.000 2.416 229 E HA 0.620 4.970 4.350 0.001 0.000 0.273 229 E C -1.602 175.032 176.600 0.057 0.000 0.935 229 E CA -0.966 55.465 56.400 0.051 0.000 0.784 229 E CB 2.843 32.531 29.700 -0.021 0.000 1.301 229 E HN 0.410 nan 8.360 nan 0.000 0.454 230 L N 1.254 122.503 121.223 0.044 0.000 2.334 230 L HA 0.502 4.843 4.340 0.001 0.000 0.270 230 L C -0.544 176.350 176.870 0.039 0.000 1.018 230 L CA -0.901 53.971 54.840 0.055 0.000 0.811 230 L CB 0.819 42.927 42.059 0.081 0.000 1.271 230 L HN 0.263 nan 8.230 nan 0.000 0.443 231 L N 1.347 122.609 121.223 0.066 0.000 2.272 231 L HA 0.393 4.734 4.340 0.001 0.000 0.289 231 L C -0.640 176.276 176.870 0.077 0.000 1.032 231 L CA -0.521 54.363 54.840 0.073 0.000 0.810 231 L CB 1.323 43.459 42.059 0.129 0.000 1.205 231 L HN 0.669 nan 8.230 nan 0.000 0.422 232 c N 3.781 122.407 118.600 0.043 0.000 2.459 232 c HA 0.290 4.861 4.570 0.001 0.000 0.374 232 c C -0.973 173.140 174.090 0.039 0.000 1.241 232 c CA -0.972 55.368 56.329 0.018 0.000 2.352 232 c CB 0.719 43.221 42.510 -0.014 0.000 2.490 232 c HN 0.604 nan 8.230 nan 0.000 0.583 233 P HA 0.004 nan 4.420 nan 0.000 0.245 233 P C 0.525 177.850 177.300 0.043 0.000 1.212 233 P CA 0.954 64.083 63.100 0.047 0.000 0.774 233 P CB -0.142 31.572 31.700 0.023 0.000 0.999 234 D N -1.265 119.147 120.400 0.021 0.000 2.328 234 D HA -0.052 4.588 4.640 0.001 0.000 0.226 234 D C -0.060 176.262 176.300 0.037 0.000 1.066 234 D CA -0.312 53.702 54.000 0.023 0.000 0.861 234 D CB -1.161 39.640 40.800 0.001 0.000 0.912 234 D HN -0.123 nan 8.370 nan 0.000 0.521 235 N N -0.454 118.279 118.700 0.055 0.000 2.783 235 N HA -0.132 4.609 4.740 0.001 0.000 0.247 235 N C -0.939 174.591 175.510 0.033 0.000 1.089 235 N CA 1.083 54.170 53.050 0.062 0.000 0.690 235 N CB -2.115 36.416 38.487 0.073 0.000 0.991 235 N HN 0.329 nan 8.380 nan 0.000 0.552 236 T N 0.000 114.566 114.554 0.019 0.000 2.924 236 T HA 0.556 4.907 4.350 0.001 0.000 0.291 236 T C 0.531 175.227 174.700 -0.008 0.000 1.045 236 T CA -0.763 61.337 62.100 -0.000 0.000 1.015 236 T CB 2.272 71.135 68.868 -0.008 0.000 1.103 236 T HN 0.034 nan 8.240 nan 0.000 0.496 237 R N 1.153 121.637 120.500 -0.026 0.000 2.532 237 R HA 0.664 5.004 4.340 0.001 0.000 0.295 237 R C -0.479 175.806 176.300 -0.026 0.000 0.968 237 R CA -0.793 55.285 56.100 -0.035 0.000 0.916 237 R CB 1.472 31.729 30.300 -0.072 0.000 1.124 237 R HN 0.468 nan 8.270 nan 0.000 0.463 238 K N 2.170 122.562 120.400 -0.013 0.000 2.482 238 K HA 0.425 4.746 4.320 0.001 0.000 0.257 238 K C -2.678 173.928 176.600 0.009 0.000 0.969 238 K CA -2.137 54.146 56.287 -0.007 0.000 0.842 238 K CB 2.436 34.930 32.500 -0.009 0.000 1.359 238 K HN 0.267 nan 8.250 nan 0.000 0.441 239 P HA -0.074 nan 4.420 nan 0.000 0.269 239 P C 0.941 178.281 177.300 0.066 0.000 1.215 239 P CA -0.374 62.744 63.100 0.031 0.000 0.780 239 P CB 0.484 32.200 31.700 0.028 0.000 0.898 240 V N -0.478 119.479 119.914 0.071 0.000 2.594 240 V HA -0.210 3.911 4.120 0.001 0.000 0.253 240 V C 1.398 177.683 176.094 0.319 0.000 1.069 240 V CA 2.259 64.622 62.300 0.104 0.000 1.082 240 V CB -1.458 30.318 31.823 -0.078 0.000 0.680 240 V HN 0.550 nan 8.190 nan 0.000 0.469 241 D N -0.291 120.300 120.400 0.319 0.000 2.349 241 D HA -0.086 4.554 4.640 0.001 0.000 0.224 241 D C 1.295 177.644 176.300 0.081 0.000 1.029 241 D CA 0.433 54.702 54.000 0.449 0.000 0.879 241 D CB -0.351 40.682 40.800 0.389 0.000 0.906 241 D HN 0.406 nan 8.370 nan 0.000 0.528 242 K N 0.961 121.385 120.400 0.040 0.000 2.827 242 K HA 0.118 4.438 4.320 0.001 0.000 0.222 242 K C 0.778 177.302 176.600 -0.126 0.000 1.114 242 K CA -0.439 55.779 56.287 -0.115 0.000 1.206 242 K CB -0.688 31.777 32.500 -0.059 0.000 1.035 242 K HN 0.318 nan 8.250 nan 0.000 0.464 243 F N 0.098 120.034 119.950 -0.024 0.000 2.293 243 F HA -0.024 4.503 4.527 0.001 0.000 0.300 243 F C 1.552 177.231 175.800 -0.201 0.000 1.086 243 F CA 0.610 58.566 58.000 -0.074 0.000 1.375 243 F CB -0.380 38.600 39.000 -0.033 0.000 1.045 243 F HN -0.113 nan 8.300 nan 0.000 0.516 244 K N 0.545 120.604 120.400 -0.569 0.000 2.057 244 K HA -0.137 4.183 4.320 0.001 0.000 0.207 244 K C 1.060 177.576 176.600 -0.140 0.000 1.049 244 K CA 1.684 57.724 56.287 -0.412 0.000 0.931 244 K CB -0.393 31.877 32.500 -0.384 0.000 0.714 244 K HN 0.322 nan 8.250 nan 0.000 0.440 245 D N -0.695 119.604 120.400 -0.169 0.000 2.340 245 D HA -0.008 4.632 4.640 0.001 0.000 0.220 245 D C -0.014 176.193 176.300 -0.155 0.000 1.039 245 D CA 0.440 54.357 54.000 -0.139 0.000 0.866 245 D CB 0.275 41.009 40.800 -0.111 0.000 0.913 245 D HN 0.073 nan 8.370 nan 0.000 0.523 246 c N 2.581 121.100 118.600 -0.135 0.000 3.319 246 c HA 0.158 4.728 4.570 0.001 0.000 0.200 246 c C -0.447 173.650 174.090 0.012 0.000 1.332 246 c CA -0.547 55.734 56.329 -0.080 0.000 1.170 246 c CB -1.037 41.467 42.510 -0.010 0.000 1.855 246 c HN 0.400 nan 8.230 nan 0.000 0.593 247 H N 0.066 119.153 119.070 0.027 0.000 2.869 247 H HA 0.610 5.166 4.556 0.001 0.000 0.342 247 H C -0.527 174.865 175.328 0.108 0.000 1.250 247 H CA -0.746 55.356 56.048 0.091 0.000 1.217 247 H CB 1.029 30.864 29.762 0.122 0.000 1.917 247 H HN 0.130 nan 8.280 nan 0.000 0.586 248 L N -0.251 121.165 121.223 0.322 0.000 2.575 248 L HA 0.470 4.810 4.340 0.001 0.000 0.228 248 L C 0.599 177.610 176.870 0.235 0.000 1.075 248 L CA 0.985 55.950 54.840 0.209 0.000 0.867 248 L CB 0.008 42.172 42.059 0.175 0.000 1.097 248 L HN 0.887 nan 8.230 nan 0.000 0.485 249 A N -0.562 122.446 122.820 0.313 0.000 2.594 249 A HA 0.651 4.972 4.320 0.001 0.000 0.296 249 A C -0.836 176.769 177.584 0.036 0.000 1.061 249 A CA -0.656 51.481 52.037 0.167 0.000 0.689 249 A CB 1.145 20.133 19.000 -0.019 0.000 1.280 249 A HN 0.016 nan 8.150 nan 0.000 0.406 250 R N 0.803 121.251 120.500 -0.085 0.000 2.338 250 R HA 0.718 5.058 4.340 0.001 0.000 0.317 250 R C -0.904 175.226 176.300 -0.282 0.000 0.968 250 R CA -0.274 55.627 56.100 -0.332 0.000 0.849 250 R CB 1.238 31.327 30.300 -0.351 0.000 1.128 250 R HN 1.293 nan 8.270 nan 0.000 0.448 251 V N 1.446 121.116 119.914 -0.407 0.000 3.007 251 V HA 0.714 4.835 4.120 0.001 0.000 0.311 251 V C -2.691 173.238 176.094 -0.274 0.000 1.120 251 V CA -2.676 59.394 62.300 -0.384 0.000 0.980 251 V CB 1.851 33.260 31.823 -0.690 0.000 1.033 251 V HN 0.762 nan 8.190 nan 0.000 0.429 252 P HA 0.246 nan 4.420 nan 0.000 0.274 252 P C 0.087 177.453 177.300 0.111 0.000 1.237 252 P CA 0.156 63.081 63.100 -0.291 0.000 0.793 252 P CB 1.013 32.395 31.700 -0.532 0.000 0.977 253 S N 1.214 117.046 115.700 0.221 0.000 2.589 253 S HA 0.076 4.546 4.470 0.001 0.000 0.265 253 S C 0.419 175.432 174.600 0.690 0.000 1.342 253 S CA -0.341 58.193 58.200 0.557 0.000 1.005 253 S CB -0.584 62.645 63.200 0.047 0.000 0.909 253 S HN 0.453 nan 8.310 nan 0.000 0.555 254 H N 0.357 119.761 119.070 0.556 0.000 3.058 254 H HA 0.352 4.909 4.556 0.001 0.000 0.347 254 H C 0.428 175.971 175.328 0.359 0.000 1.087 254 H CA 0.392 56.713 56.048 0.455 0.000 1.375 254 H CB 0.259 30.282 29.762 0.435 0.000 1.312 254 H HN 0.893 nan 8.280 nan 0.000 0.607 255 A N 2.298 125.342 122.820 0.373 0.000 2.515 255 A HA 0.401 4.722 4.320 0.001 0.000 0.298 255 A C -0.699 177.002 177.584 0.195 0.000 1.059 255 A CA -0.764 51.395 52.037 0.203 0.000 0.698 255 A CB 1.216 20.106 19.000 -0.183 0.000 1.289 255 A HN 0.440 nan 8.150 nan 0.000 0.404 256 V N 1.854 121.909 119.914 0.235 0.000 2.585 256 V HA 0.359 4.480 4.120 0.001 0.000 0.296 256 V C 0.645 176.742 176.094 0.005 0.000 1.035 256 V CA 0.176 62.575 62.300 0.166 0.000 1.084 256 V CB 0.694 32.670 31.823 0.255 0.000 0.953 256 V HN 1.047 nan 8.190 nan 0.000 0.483 257 V N 2.162 122.039 119.914 -0.062 0.000 2.881 257 V HA 1.077 5.198 4.120 0.001 0.000 0.316 257 V C -0.056 175.964 176.094 -0.124 0.000 1.070 257 V CA -0.384 61.864 62.300 -0.086 0.000 0.976 257 V CB 1.565 33.348 31.823 -0.066 0.000 1.038 257 V HN 1.214 nan 8.190 nan 0.000 0.446 258 A N 2.471 125.236 122.820 -0.091 0.000 2.602 258 A HA 0.774 5.095 4.320 0.001 0.000 0.290 258 A C -0.332 177.219 177.584 -0.055 0.000 1.114 258 A CA -1.215 50.770 52.037 -0.087 0.000 0.683 258 A CB 1.316 20.276 19.000 -0.067 0.000 1.281 258 A HN 0.901 nan 8.150 nan 0.000 0.416 259 R N 0.419 120.892 120.500 -0.045 0.000 2.640 259 R HA 0.183 4.523 4.340 0.001 0.000 0.270 259 R C 0.886 177.175 176.300 -0.018 0.000 1.024 259 R CA 0.406 56.492 56.100 -0.024 0.000 1.085 259 R CB 0.443 30.732 30.300 -0.019 0.000 0.963 259 R HN 0.720 nan 8.270 nan 0.000 0.426 260 S N 0.737 116.430 115.700 -0.011 0.000 2.402 260 S HA -0.043 4.427 4.470 0.001 0.000 0.229 260 S C 0.601 175.195 174.600 -0.009 0.000 1.021 260 S CA 0.645 58.838 58.200 -0.011 0.000 0.974 260 S CB 0.353 63.547 63.200 -0.009 0.000 0.800 260 S HN 0.318 nan 8.310 nan 0.000 0.484 261 V N 2.711 122.620 119.914 -0.007 0.000 2.588 261 V HA 0.376 4.496 4.120 0.001 0.000 0.304 261 V C -0.456 175.635 176.094 -0.005 0.000 1.042 261 V CA -1.108 61.189 62.300 -0.005 0.000 0.877 261 V CB 1.570 33.390 31.823 -0.004 0.000 0.996 261 V HN 0.354 nan 8.190 nan 0.000 0.425 262 N N 3.194 121.892 118.700 -0.004 0.000 2.725 262 N HA -0.164 4.576 4.740 0.001 0.000 0.251 262 N C 1.142 176.647 175.510 -0.007 0.000 1.031 262 N CA 0.916 53.963 53.050 -0.004 0.000 0.720 262 N CB -0.641 37.844 38.487 -0.003 0.000 0.930 262 N HN 1.062 nan 8.380 nan 0.000 0.543 263 G N -0.161 108.635 108.800 -0.008 0.000 2.880 263 G HA2 -0.050 3.911 3.960 0.001 0.000 0.209 263 G HA3 -0.050 3.911 3.960 0.001 0.000 0.209 263 G C 0.747 175.642 174.900 -0.009 0.000 1.157 263 G CA 0.440 45.531 45.100 -0.015 0.000 0.779 263 G HN 0.431 nan 8.290 nan 0.000 0.539 264 K N -0.275 120.128 120.400 0.004 0.000 3.192 264 K HA -0.214 4.106 4.320 0.001 0.000 0.278 264 K C 1.195 177.818 176.600 0.039 0.000 1.164 264 K CA 0.824 57.122 56.287 0.018 0.000 0.816 264 K CB -1.247 31.260 32.500 0.012 0.000 1.256 264 K HN 0.557 nan 8.250 nan 0.000 0.497 265 E N 0.833 121.055 120.200 0.037 0.000 2.070 265 E HA -0.238 4.112 4.350 0.001 0.000 0.197 265 E C 1.251 177.919 176.600 0.112 0.000 1.004 265 E CA 1.862 58.298 56.400 0.059 0.000 0.805 265 E CB -0.074 29.644 29.700 0.029 0.000 0.744 265 E HN 0.328 nan 8.360 nan 0.000 0.451 266 D N 0.393 120.852 120.400 0.097 0.000 2.092 266 D HA -0.155 4.485 4.640 0.001 0.000 0.193 266 D C 1.917 178.310 176.300 0.156 0.000 0.994 266 D CA 1.624 55.706 54.000 0.136 0.000 0.828 266 D CB -0.331 40.524 40.800 0.092 0.000 0.963 266 D HN 0.209 nan 8.370 nan 0.000 0.450 267 A N 0.181 123.062 122.820 0.103 0.000 1.908 267 A HA -0.171 4.150 4.320 0.001 0.000 0.218 267 A C 2.343 179.989 177.584 0.103 0.000 1.181 267 A CA 1.131 53.218 52.037 0.083 0.000 0.627 267 A CB -0.776 18.255 19.000 0.052 0.000 0.818 267 A HN 0.242 nan 8.150 nan 0.000 0.445 268 I N -1.816 118.833 120.570 0.132 0.000 2.179 268 I HA -0.277 3.894 4.170 0.001 0.000 0.242 268 I C 2.521 178.751 176.117 0.188 0.000 1.088 268 I CA 1.491 62.895 61.300 0.173 0.000 1.357 268 I CB -0.325 37.775 38.000 0.166 0.000 1.051 268 I HN 0.726 nan 8.210 nan 0.000 0.409 269 W N 2.166 123.493 121.300 0.045 0.000 2.363 269 W HA -0.232 4.428 4.660 0.001 0.000 0.296 269 W C 2.308 178.857 176.519 0.050 0.000 1.212 269 W CA 1.658 59.023 57.345 0.034 0.000 1.260 269 W CB -0.395 29.084 29.460 0.032 0.000 1.131 269 W HN 0.271 nan 8.180 nan 0.000 0.530 270 N N 1.186 119.900 118.700 0.023 0.000 2.120 270 N HA -0.238 4.503 4.740 0.001 0.000 0.188 270 N C 2.000 177.441 175.510 -0.116 0.000 1.024 270 N CA 1.754 54.765 53.050 -0.065 0.000 0.852 270 N CB -0.469 38.041 38.487 0.039 0.000 1.003 270 N HN 0.171 nan 8.380 nan 0.000 0.424 271 L N 1.656 122.852 121.223 -0.045 0.000 2.012 271 L HA -0.093 4.247 4.340 0.001 0.000 0.210 271 L C 2.161 179.024 176.870 -0.011 0.000 1.073 271 L CA 1.435 56.273 54.840 -0.003 0.000 0.748 271 L CB -0.769 41.313 42.059 0.038 0.000 0.891 271 L HN 0.197 nan 8.230 nan 0.000 0.431 272 L N -0.773 120.357 121.223 -0.155 0.000 2.056 272 L HA -0.135 4.206 4.340 0.001 0.000 0.207 272 L C 2.838 179.522 176.870 -0.311 0.000 1.078 272 L CA 1.260 55.918 54.840 -0.304 0.000 0.749 272 L CB -0.663 40.972 42.059 -0.706 0.000 0.901 272 L HN 0.320 nan 8.230 nan 0.000 0.433 273 R N 0.288 120.408 120.500 -0.632 0.000 2.081 273 R HA -0.209 4.132 4.340 0.001 0.000 0.235 273 R C 2.233 178.418 176.300 -0.192 0.000 1.131 273 R CA 1.786 57.579 56.100 -0.512 0.000 0.960 273 R CB -0.085 29.826 30.300 -0.649 0.000 0.856 273 R HN 0.392 nan 8.270 nan 0.000 0.436 274 Q N -0.810 118.908 119.800 -0.137 0.000 2.187 274 Q HA 0.028 4.369 4.340 0.001 0.000 0.199 274 Q C 1.821 177.829 176.000 0.013 0.000 0.957 274 Q CA 1.205 56.978 55.803 -0.051 0.000 0.857 274 Q CB 0.142 28.865 28.738 -0.025 0.000 0.929 274 Q HN 0.428 nan 8.270 nan 0.000 0.453 275 A N 0.223 123.107 122.820 0.107 0.000 1.968 275 A HA -0.199 4.121 4.320 0.001 0.000 0.217 275 A C 1.885 179.526 177.584 0.095 0.000 1.169 275 A CA 1.243 53.441 52.037 0.268 0.000 0.638 275 A CB -0.418 18.872 19.000 0.483 0.000 0.812 275 A HN 0.455 nan 8.150 nan 0.000 0.446 276 Q N 0.294 120.111 119.800 0.029 0.000 2.079 276 Q HA -0.236 4.104 4.340 0.001 0.000 0.200 276 Q C 1.987 177.959 176.000 -0.046 0.000 0.974 276 Q CA 1.858 57.658 55.803 -0.005 0.000 0.840 276 Q CB -0.191 28.590 28.738 0.072 0.000 0.898 276 Q HN 0.887 nan 8.270 nan 0.000 0.430 277 E N -0.446 119.714 120.200 -0.067 0.000 2.106 277 E HA -0.171 4.180 4.350 0.001 0.000 0.192 277 E C 1.798 178.291 176.600 -0.178 0.000 0.984 277 E CA 0.771 57.115 56.400 -0.093 0.000 0.806 277 E CB -0.000 29.653 29.700 -0.078 0.000 0.750 277 E HN 0.049 nan 8.360 nan 0.000 0.458 278 K N -0.129 120.094 120.400 -0.296 0.000 2.211 278 K HA 0.081 4.401 4.320 0.001 0.000 0.201 278 K C 0.598 176.676 176.600 -0.870 0.000 1.052 278 K CA 0.664 56.555 56.287 -0.660 0.000 0.973 278 K CB 0.255 32.207 32.500 -0.914 0.000 0.766 278 K HN 0.233 nan 8.250 nan 0.000 0.466 279 F N -0.697 119.227 119.950 -0.043 0.000 2.817 279 F HA 0.323 4.851 4.527 0.001 0.000 0.319 279 F C 1.119 176.757 175.800 -0.271 0.000 1.136 279 F CA -0.772 57.147 58.000 -0.136 0.000 1.177 279 F CB 0.064 39.009 39.000 -0.091 0.000 1.088 279 F HN -0.166 nan 8.300 nan 0.000 0.520 280 G N 0.121 108.880 108.800 -0.069 0.000 2.485 280 G HA2 0.125 4.085 3.960 0.001 0.000 0.260 280 G HA3 0.125 4.085 3.960 0.001 0.000 0.260 280 G C -0.298 174.621 174.900 0.033 0.000 1.459 280 G CA -0.657 44.445 45.100 0.004 0.000 1.060 280 G HN 0.032 nan 8.290 nan 0.000 0.546 281 K N 0.601 121.042 120.400 0.067 0.000 2.436 281 K HA 0.034 4.354 4.320 0.001 0.000 0.282 281 K C -0.279 176.316 176.600 -0.009 0.000 1.044 281 K CA 0.394 56.691 56.287 0.017 0.000 1.028 281 K CB 0.109 32.597 32.500 -0.020 0.000 0.919 281 K HN 0.471 nan 8.250 nan 0.000 0.474 282 D N 2.772 123.165 120.400 -0.012 0.000 2.983 282 D HA -0.188 4.452 4.640 0.001 0.000 0.225 282 D C 0.459 176.750 176.300 -0.014 0.000 1.174 282 D CA 0.873 54.865 54.000 -0.013 0.000 0.831 282 D CB -0.175 40.616 40.800 -0.015 0.000 1.104 282 D HN 0.583 nan 8.370 nan 0.000 0.421 283 K N -0.410 119.980 120.400 -0.018 0.000 2.211 283 K HA 0.089 4.409 4.320 0.001 0.000 0.201 283 K C 0.988 177.576 176.600 -0.020 0.000 1.052 283 K CA 0.534 56.799 56.287 -0.036 0.000 0.973 283 K CB 0.567 33.025 32.500 -0.070 0.000 0.766 283 K HN 0.208 nan 8.250 nan 0.000 0.466 284 S N -0.011 115.707 115.700 0.029 0.000 2.543 284 S HA 0.364 4.835 4.470 0.001 0.000 0.271 284 S C -2.502 172.152 174.600 0.090 0.000 1.148 284 S CA -1.126 57.127 58.200 0.088 0.000 0.914 284 S CB 1.719 65.055 63.200 0.227 0.000 1.096 284 S HN -0.195 nan 8.310 nan 0.000 0.471 285 P HA 0.140 nan 4.420 nan 0.000 0.222 285 P C 0.845 178.201 177.300 0.092 0.000 1.153 285 P CA 0.658 63.797 63.100 0.065 0.000 0.798 285 P CB 0.181 31.912 31.700 0.051 0.000 0.796 286 K N -1.669 118.818 120.400 0.146 0.000 2.062 286 K HA 0.039 4.359 4.320 0.001 0.000 0.205 286 K C 0.457 177.184 176.600 0.211 0.000 1.051 286 K CA 0.837 57.223 56.287 0.166 0.000 0.941 286 K CB -0.053 32.561 32.500 0.190 0.000 0.719 286 K HN 0.153 nan 8.250 nan 0.000 0.440 287 F N 0.689 120.665 119.950 0.044 0.000 2.601 287 F HA 0.289 4.816 4.527 0.001 0.000 0.309 287 F C -1.901 173.880 175.800 -0.032 0.000 1.089 287 F CA -0.921 57.018 58.000 -0.102 0.000 0.940 287 F CB 1.973 40.723 39.000 -0.416 0.000 1.273 287 F HN -0.233 nan 8.300 nan 0.000 0.450 288 Q N 5.001 124.124 119.800 -1.129 0.000 2.309 288 Q HA 0.364 4.705 4.340 0.001 0.000 0.270 288 Q C 0.071 175.248 176.000 -1.372 0.000 1.023 288 Q CA -0.630 54.620 55.803 -0.923 0.000 0.758 288 Q CB 2.471 30.960 28.738 -0.415 0.000 1.247 288 Q HN 0.827 nan 8.270 nan 0.000 0.455 289 L N 2.109 122.632 121.223 -1.166 0.000 2.093 289 L HA 0.053 4.393 4.340 0.001 0.000 0.208 289 L C 0.176 176.564 176.870 -0.804 0.000 1.085 289 L CA 1.775 55.943 54.840 -1.120 0.000 0.755 289 L CB 0.246 41.559 42.059 -1.244 0.000 0.904 289 L HN 0.624 nan 8.230 nan 0.000 0.435 290 F N -0.180 119.574 119.950 -0.326 0.000 2.983 290 F HA 0.599 5.127 4.527 0.001 0.000 0.307 290 F C 0.779 176.488 175.800 -0.153 0.000 1.218 290 F CA -0.467 57.420 58.000 -0.188 0.000 1.323 290 F CB -0.135 38.737 39.000 -0.212 0.000 0.989 290 F HN -0.029 nan 8.300 nan 0.000 0.509 291 G N -0.762 107.997 108.800 -0.067 0.000 2.706 291 G HA2 0.577 4.537 3.960 0.001 0.000 0.297 291 G HA3 0.577 4.537 3.960 0.001 0.000 0.297 291 G C -1.327 173.545 174.900 -0.047 0.000 1.403 291 G CA -0.680 44.388 45.100 -0.053 0.000 0.954 291 G HN 0.010 nan 8.290 nan 0.000 0.500 292 S N 1.322 117.016 115.700 -0.009 0.000 2.542 292 S HA 0.761 5.231 4.470 0.001 0.000 0.293 292 S C -2.264 172.343 174.600 0.012 0.000 1.089 292 S CA -0.829 57.376 58.200 0.008 0.000 0.961 292 S CB 2.157 65.372 63.200 0.025 0.000 1.062 292 S HN 0.668 nan 8.310 nan 0.000 0.483 293 P HA 0.112 nan 4.420 nan 0.000 0.270 293 P C -0.190 177.123 177.300 0.021 0.000 1.227 293 P CA -0.303 62.810 63.100 0.023 0.000 0.788 293 P CB 0.210 31.928 31.700 0.029 0.000 0.926 294 S N -0.209 115.503 115.700 0.020 0.000 2.552 294 S HA 0.315 4.786 4.470 0.001 0.000 0.289 294 S C 1.395 176.009 174.600 0.022 0.000 1.304 294 S CA 0.892 59.104 58.200 0.020 0.000 1.063 294 S CB -1.184 62.027 63.200 0.018 0.000 0.848 294 S HN 0.944 nan 8.310 nan 0.000 0.499 295 G N 3.271 112.086 108.800 0.025 0.000 2.179 295 G HA2 -0.164 3.796 3.960 0.001 0.000 0.260 295 G HA3 -0.164 3.796 3.960 0.001 0.000 0.260 295 G C -0.151 174.768 174.900 0.031 0.000 0.977 295 G CA 0.254 45.370 45.100 0.027 0.000 0.641 295 G HN 0.727 nan 8.290 nan 0.000 0.533 296 Q N -0.315 119.505 119.800 0.033 0.000 2.377 296 Q HA 0.673 5.013 4.340 0.001 0.000 0.271 296 Q C -0.414 175.613 176.000 0.045 0.000 1.077 296 Q CA -0.576 55.250 55.803 0.039 0.000 0.820 296 Q CB 2.098 30.855 28.738 0.032 0.000 1.347 296 Q HN 0.231 nan 8.270 nan 0.000 0.444 297 K N 1.510 121.946 120.400 0.060 0.000 2.378 297 K HA 0.252 4.573 4.320 0.001 0.000 0.252 297 K C -0.954 175.691 176.600 0.076 0.000 0.931 297 K CA -0.603 55.722 56.287 0.064 0.000 0.794 297 K CB 1.384 33.929 32.500 0.075 0.000 1.181 297 K HN 0.497 nan 8.250 nan 0.000 0.425 298 D N 1.492 121.937 120.400 0.074 0.000 2.697 298 D HA -0.208 4.433 4.640 0.001 0.000 0.235 298 D C -0.296 176.061 176.300 0.095 0.000 1.167 298 D CA 0.785 54.845 54.000 0.101 0.000 0.656 298 D CB -1.119 39.756 40.800 0.125 0.000 1.025 298 D HN 0.385 nan 8.370 nan 0.000 0.419 299 L N 0.365 121.624 121.223 0.061 0.000 2.433 299 L HA 0.130 4.471 4.340 0.001 0.000 0.275 299 L C 2.033 178.878 176.870 -0.042 0.000 1.128 299 L CA -0.328 54.524 54.840 0.020 0.000 0.875 299 L CB 0.286 42.351 42.059 0.010 0.000 1.171 299 L HN 0.281 nan 8.230 nan 0.000 0.463 300 L N 1.634 122.791 121.223 -0.110 0.000 3.417 300 L HA -0.347 3.994 4.340 0.001 0.000 0.368 300 L C -0.217 176.268 176.870 -0.640 0.000 0.810 300 L CA 1.480 56.071 54.840 -0.415 0.000 3.108 300 L CB -1.177 40.461 42.059 -0.701 0.000 0.687 300 L HN 0.415 nan 8.230 nan 0.000 0.756 301 F N -0.946 119.105 119.950 0.167 0.000 2.613 301 F HA 0.604 5.132 4.527 0.001 0.000 0.314 301 F C 0.365 176.301 175.800 0.227 0.000 1.075 301 F CA -1.113 57.056 58.000 0.281 0.000 0.945 301 F CB 1.062 40.299 39.000 0.395 0.000 1.310 301 F HN -0.280 nan 8.300 nan 0.000 0.467 302 K N 1.286 121.936 120.400 0.416 0.000 2.489 302 K HA 0.032 4.353 4.320 0.001 0.000 0.278 302 K C 0.562 177.247 176.600 0.141 0.000 1.000 302 K CA 0.365 56.767 56.287 0.191 0.000 1.012 302 K CB 0.257 32.809 32.500 0.086 0.000 0.903 302 K HN 0.512 nan 8.250 nan 0.000 0.485 303 D N 1.168 121.605 120.400 0.061 0.000 2.144 303 D HA -0.143 4.498 4.640 0.001 0.000 0.199 303 D C 1.088 177.374 176.300 -0.023 0.000 0.984 303 D CA 1.770 55.796 54.000 0.044 0.000 0.834 303 D CB -0.042 40.766 40.800 0.012 0.000 0.955 303 D HN 0.650 nan 8.370 nan 0.000 0.465 304 S N -0.277 115.362 115.700 -0.102 0.000 2.593 304 S HA 0.327 4.797 4.470 0.001 0.000 0.217 304 S C 0.927 175.419 174.600 -0.180 0.000 0.966 304 S CA -0.263 57.848 58.200 -0.149 0.000 0.914 304 S CB -0.023 63.058 63.200 -0.198 0.000 0.776 304 S HN 0.214 nan 8.310 nan 0.000 0.523 305 A N 2.037 124.724 122.820 -0.222 0.000 2.498 305 A HA 0.547 4.868 4.320 0.001 0.000 0.239 305 A C 0.991 177.997 177.584 -0.963 0.000 1.068 305 A CA -0.236 51.506 52.037 -0.492 0.000 0.766 305 A CB -0.265 18.353 19.000 -0.637 0.000 1.003 305 A HN 0.886 nan 8.150 nan 0.000 0.497 306 I N -0.974 119.082 120.570 -0.856 0.000 4.227 306 I HA 0.605 4.775 4.170 0.001 0.000 0.334 306 I C 0.596 176.314 176.117 -0.665 0.000 1.341 306 I CA 0.317 61.222 61.300 -0.658 0.000 1.123 306 I CB 0.274 38.090 38.000 -0.307 0.000 1.097 306 I HN 0.799 nan 8.210 nan 0.000 0.399 307 G N 0.711 108.944 108.800 -0.945 0.000 2.325 307 G HA2 0.393 4.353 3.960 0.001 0.000 0.295 307 G HA3 0.393 4.353 3.960 0.001 0.000 0.295 307 G C -1.891 172.582 174.900 -0.711 0.000 1.274 307 G CA -0.696 44.028 45.100 -0.627 0.000 0.857 307 G HN 0.017 nan 8.290 nan 0.000 0.499 308 F N 0.001 119.987 119.950 0.059 0.000 2.579 308 F HA 0.840 5.368 4.527 0.001 0.000 0.324 308 F C 0.512 176.483 175.800 0.285 0.000 1.058 308 F CA -0.909 57.190 58.000 0.165 0.000 0.944 308 F CB 2.606 41.743 39.000 0.229 0.000 1.245 308 F HN 0.489 nan 8.300 nan 0.000 0.477 309 S N 1.452 117.451 115.700 0.498 0.000 2.594 309 S HA 0.477 4.947 4.470 0.001 0.000 0.296 309 S C -0.761 173.938 174.600 0.164 0.000 1.124 309 S CA -0.763 57.629 58.200 0.320 0.000 1.011 309 S CB 0.871 64.160 63.200 0.150 0.000 1.016 309 S HN 0.717 nan 8.310 nan 0.000 0.485 310 R N 3.369 123.714 120.500 -0.259 0.000 2.537 310 R HA 0.312 4.652 4.340 0.001 0.000 0.280 310 R C -0.805 175.348 176.300 -0.244 0.000 1.058 310 R CA -0.114 55.602 56.100 -0.640 0.000 1.057 310 R CB 0.341 29.827 30.300 -1.356 0.000 0.973 310 R HN 0.538 nan 8.270 nan 0.000 0.438 311 V N 8.316 128.136 119.914 -0.158 0.000 2.408 311 V HA 0.183 4.304 4.120 0.001 0.000 0.267 311 V C -1.795 174.245 176.094 -0.091 0.000 1.047 311 V CA -1.655 60.613 62.300 -0.053 0.000 0.937 311 V CB 0.965 32.774 31.823 -0.024 0.000 0.999 311 V HN 0.857 nan 8.190 nan 0.000 0.472 312 P HA 0.025 nan 4.420 nan 0.000 0.267 312 P C -1.659 175.610 177.300 -0.051 0.000 1.195 312 P CA -0.800 62.261 63.100 -0.066 0.000 0.773 312 P CB -0.002 31.679 31.700 -0.032 0.000 0.837 313 P HA -0.157 nan 4.420 nan 0.000 0.215 313 P C 0.777 178.061 177.300 -0.025 0.000 1.157 313 P CA 1.643 64.718 63.100 -0.041 0.000 0.868 313 P CB 0.132 31.810 31.700 -0.036 0.000 0.788 314 R N -0.098 120.391 120.500 -0.019 0.000 2.547 314 R HA 0.286 4.626 4.340 0.001 0.000 0.258 314 R C 0.403 176.698 176.300 -0.009 0.000 1.115 314 R CA -0.104 55.988 56.100 -0.013 0.000 1.152 314 R CB -0.685 29.609 30.300 -0.010 0.000 1.221 314 R HN 0.359 nan 8.270 nan 0.000 0.539 315 I N 1.986 122.553 120.570 -0.005 0.000 2.355 315 I HA 0.073 4.244 4.170 0.001 0.000 0.288 315 I C -0.023 176.095 176.117 0.001 0.000 0.999 315 I CA -0.852 60.453 61.300 0.009 0.000 1.163 315 I CB 1.606 39.633 38.000 0.044 0.000 1.316 315 I HN 0.072 nan 8.210 nan 0.000 0.454 316 D N 3.493 123.882 120.400 -0.018 0.000 2.511 316 D HA 0.166 4.806 4.640 0.001 0.000 0.276 316 D C 1.230 177.507 176.300 -0.039 0.000 1.220 316 D CA -0.500 53.479 54.000 -0.036 0.000 1.077 316 D CB 0.463 41.230 40.800 -0.054 0.000 1.126 316 D HN 0.419 nan 8.370 nan 0.000 0.583 317 S N -1.225 114.438 115.700 -0.063 0.000 2.356 317 S HA -0.091 4.380 4.470 0.001 0.000 0.223 317 S C 2.157 176.644 174.600 -0.189 0.000 1.032 317 S CA 1.164 59.340 58.200 -0.040 0.000 1.005 317 S CB -1.541 61.646 63.200 -0.021 0.000 0.867 317 S HN 0.666 nan 8.310 nan 0.000 0.449 318 G N 1.954 110.430 108.800 -0.540 0.000 2.446 318 G HA2 -0.093 3.868 3.960 0.001 0.000 0.217 318 G HA3 -0.093 3.868 3.960 0.001 0.000 0.217 318 G C 1.519 176.005 174.900 -0.690 0.000 1.168 318 G CA 1.063 45.312 45.100 -1.418 0.000 0.771 318 G HN 0.516 nan 8.290 nan 0.000 0.551 319 L N -1.126 119.911 121.223 -0.310 0.000 2.093 319 L HA -0.030 4.311 4.340 0.001 0.000 0.208 319 L C 2.565 179.410 176.870 -0.041 0.000 1.085 319 L CA 1.039 55.805 54.840 -0.123 0.000 0.755 319 L CB -0.446 41.579 42.059 -0.057 0.000 0.904 319 L HN 0.301 nan 8.230 nan 0.000 0.435 320 Y N 0.806 121.048 120.300 -0.098 0.000 2.128 320 Y HA -0.243 4.308 4.550 0.001 0.000 0.284 320 Y C 2.253 178.164 175.900 0.019 0.000 1.154 320 Y CA 1.571 59.654 58.100 -0.028 0.000 1.149 320 Y CB -0.182 38.275 38.460 -0.005 0.000 0.976 320 Y HN 0.006 nan 8.280 nan 0.000 0.505 321 L N 0.210 121.447 121.223 0.024 0.000 2.465 321 L HA 0.083 4.423 4.340 0.001 0.000 0.224 321 L C 0.999 177.917 176.870 0.080 0.000 1.145 321 L CA 0.536 55.430 54.840 0.091 0.000 0.834 321 L CB -1.210 41.005 42.059 0.260 0.000 0.944 321 L HN 0.494 nan 8.230 nan 0.000 0.451 322 G N -0.633 108.169 108.800 0.004 0.000 2.850 322 G HA2 -0.263 3.698 3.960 0.001 0.000 0.686 322 G HA3 -0.263 3.698 3.960 0.001 0.000 0.686 322 G C 0.548 175.533 174.900 0.142 0.000 1.164 322 G CA -0.006 45.125 45.100 0.052 0.000 0.826 322 G HN 0.097 nan 8.290 nan 0.000 0.586 323 S N 1.347 117.120 115.700 0.123 0.000 2.407 323 S HA -0.257 4.213 4.470 0.001 0.000 0.244 323 S C 2.840 177.542 174.600 0.171 0.000 1.077 323 S CA 3.222 61.518 58.200 0.160 0.000 1.159 323 S CB -0.836 62.425 63.200 0.101 0.000 1.045 323 S HN 2.252 nan 8.310 nan 0.000 0.438 324 G N -0.724 108.160 108.800 0.139 0.000 2.459 324 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 324 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 324 G C 1.366 176.375 174.900 0.181 0.000 1.183 324 G CA 1.165 46.343 45.100 0.130 0.000 0.776 324 G HN 0.642 nan 8.290 nan 0.000 0.552 325 Y N 0.331 120.674 120.300 0.072 0.000 2.286 325 Y HA 0.110 4.661 4.550 0.001 0.000 0.293 325 Y C 2.246 178.208 175.900 0.104 0.000 1.124 325 Y CA 0.371 58.508 58.100 0.062 0.000 1.178 325 Y CB -0.574 37.920 38.460 0.057 0.000 1.010 325 Y HN 0.161 nan 8.280 nan 0.000 0.536 326 F N 0.799 120.699 119.950 -0.083 0.000 2.134 326 F HA -0.183 4.345 4.527 0.001 0.000 0.299 326 F C 2.241 177.978 175.800 -0.105 0.000 1.097 326 F CA 2.267 60.190 58.000 -0.129 0.000 1.264 326 F CB -0.814 38.194 39.000 0.012 0.000 1.001 326 F HN -0.013 nan 8.300 nan 0.000 0.479 327 T N 0.317 114.839 114.554 -0.054 0.000 2.788 327 T HA -0.123 4.227 4.350 0.001 0.000 0.268 327 T C 2.252 176.849 174.700 -0.172 0.000 1.044 327 T CA 1.248 63.266 62.100 -0.138 0.000 1.139 327 T CB -0.799 68.055 68.868 -0.024 0.000 0.867 327 T HN 0.325 nan 8.240 nan 0.000 0.454 328 A N 1.279 124.030 122.820 -0.115 0.000 1.902 328 A HA -0.004 4.317 4.320 0.001 0.000 0.217 328 A C 2.280 179.745 177.584 -0.197 0.000 1.181 328 A CA 1.137 53.117 52.037 -0.096 0.000 0.623 328 A CB -0.790 18.228 19.000 0.031 0.000 0.818 328 A HN 0.503 nan 8.150 nan 0.000 0.443 329 I N -0.391 119.956 120.570 -0.371 0.000 2.127 329 I HA -0.364 3.806 4.170 0.001 0.000 0.241 329 I C 2.815 178.665 176.117 -0.444 0.000 1.075 329 I CA 1.841 62.825 61.300 -0.528 0.000 1.334 329 I CB -0.540 36.852 38.000 -1.012 0.000 1.040 329 I HN 0.434 nan 8.210 nan 0.000 0.405 330 Q N 0.150 119.678 119.800 -0.452 0.000 2.135 330 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 330 Q C 1.956 177.862 176.000 -0.155 0.000 0.981 330 Q CA 1.762 57.398 55.803 -0.278 0.000 0.856 330 Q CB -0.333 28.229 28.738 -0.293 0.000 0.902 330 Q HN 0.428 nan 8.270 nan 0.000 0.425 331 N N 0.564 119.175 118.700 -0.149 0.000 2.244 331 N HA -0.130 4.610 4.740 0.001 0.000 0.183 331 N C 1.346 176.834 175.510 -0.035 0.000 1.016 331 N CA 0.481 53.483 53.050 -0.080 0.000 0.866 331 N CB -0.019 38.420 38.487 -0.080 0.000 0.980 331 N HN 0.136 nan 8.380 nan 0.000 0.430 332 L N 0.093 121.273 121.223 -0.072 0.000 2.478 332 L HA 0.161 4.502 4.340 0.001 0.000 0.223 332 L C 0.416 177.314 176.870 0.046 0.000 1.140 332 L CA 0.768 55.582 54.840 -0.043 0.000 0.842 332 L CB -0.060 41.924 42.059 -0.125 0.000 0.953 332 L HN 0.063 nan 8.230 nan 0.000 0.452 333 R N 0.000 120.526 120.500 0.043 0.000 2.786 333 R HA 0.000 4.341 4.340 0.001 0.000 0.208 333 R CA 0.000 56.166 56.100 0.109 0.000 0.921 333 R CB 0.000 30.324 30.300 0.040 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535