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 1dsn_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRRSVQWcAV SQPEATKcFQ WQRNMRRVRG PPVScIKRDS PIQcIQAIAE DATA SEQUENCE NRADAVTLSG 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 PRIDS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 3 R N 2.278 122.772 120.500 -0.010 0.000 2.248 3 R HA 0.200 4.539 4.340 -0.000 0.000 0.337 3 R C -0.780 175.511 176.300 -0.016 0.000 1.085 3 R CA -0.284 55.808 56.100 -0.014 0.000 0.934 3 R CB 0.196 30.486 30.300 -0.017 0.000 1.034 3 R HN 0.548 nan 8.270 nan 0.000 0.465 4 R N 2.737 123.228 120.500 -0.015 0.000 2.346 4 R HA 0.200 4.540 4.340 -0.000 0.000 0.309 4 R C -0.009 176.278 176.300 -0.022 0.000 1.119 4 R CA -0.563 55.527 56.100 -0.016 0.000 1.112 4 R CB 0.908 31.202 30.300 -0.010 0.000 1.132 4 R HN 0.525 nan 8.270 nan 0.000 0.538 5 S N 0.779 116.459 115.700 -0.033 0.000 2.641 5 S HA 0.263 4.733 4.470 -0.000 0.000 0.261 5 S C 0.636 175.214 174.600 -0.038 0.000 1.257 5 S CA -0.871 57.301 58.200 -0.047 0.000 0.983 5 S CB 1.016 64.171 63.200 -0.075 0.000 0.990 5 S HN 0.246 nan 8.310 nan 0.000 0.572 6 V N 1.675 121.565 119.914 -0.040 0.000 2.470 6 V HA 0.209 4.328 4.120 -0.000 0.000 0.276 6 V C 0.340 176.433 176.094 -0.001 0.000 1.040 6 V CA -0.013 62.286 62.300 -0.001 0.000 1.008 6 V CB 0.577 32.428 31.823 0.047 0.000 0.990 6 V HN 0.844 nan 8.190 nan 0.000 0.477 7 Q N 5.138 124.940 119.800 0.003 0.000 2.360 7 Q HA 0.190 4.530 4.340 -0.000 0.000 0.254 7 Q C -0.799 175.221 176.000 0.034 0.000 0.975 7 Q CA -0.381 55.423 55.803 0.002 0.000 0.912 7 Q CB 0.828 29.552 28.738 -0.024 0.000 1.212 7 Q HN 0.808 nan 8.270 nan 0.000 0.452 8 W N 4.273 125.522 121.300 -0.084 0.000 2.316 8 W HA 0.328 4.988 4.660 -0.000 0.000 0.321 8 W C -0.928 175.572 176.519 -0.032 0.000 1.203 8 W CA -0.929 56.403 57.345 -0.021 0.000 1.214 8 W CB 1.469 30.963 29.460 0.056 0.000 1.169 8 W HN 0.573 nan 8.180 nan 0.000 0.561 9 c N 6.000 124.436 118.600 -0.275 0.000 2.239 9 c HA 0.692 5.262 4.570 -0.000 0.000 0.325 9 c C 0.407 174.550 174.090 0.089 0.000 1.231 9 c CA -0.345 55.933 56.329 -0.085 0.000 1.652 9 c CB -1.124 41.279 42.510 -0.178 0.000 2.284 9 c HN 0.561 nan 8.230 nan 0.000 0.499 10 A N 5.242 128.151 122.820 0.149 0.000 2.309 10 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 10 A C -0.469 177.162 177.584 0.078 0.000 1.165 10 A CA -0.272 51.858 52.037 0.156 0.000 0.821 10 A CB 0.688 19.779 19.000 0.152 0.000 1.102 10 A HN 0.791 nan 8.150 nan 0.000 0.500 11 V N 3.554 123.507 119.914 0.066 0.000 2.311 11 V HA 0.572 4.691 4.120 -0.000 0.000 0.275 11 V C 0.121 176.235 176.094 0.033 0.000 1.022 11 V CA 0.939 63.256 62.300 0.028 0.000 0.830 11 V CB -0.102 31.728 31.823 0.012 0.000 1.012 11 V HN 2.017 nan 8.190 nan 0.000 0.452 12 S N 3.542 119.259 115.700 0.028 0.000 3.386 12 S HA -0.178 4.292 4.470 -0.000 0.000 0.810 12 S C 0.480 175.114 174.600 0.056 0.000 1.062 12 S CA 0.524 58.739 58.200 0.026 0.000 1.151 12 S CB -0.276 62.925 63.200 0.001 0.000 0.758 12 S HN 0.758 nan 8.310 nan 0.000 0.308 13 Q N 1.892 121.722 119.800 0.050 0.000 2.045 13 Q HA 0.048 4.388 4.340 -0.000 0.000 0.206 13 Q C -0.680 175.371 176.000 0.086 0.000 0.991 13 Q CA 2.820 58.663 55.803 0.067 0.000 0.851 13 Q CB -1.580 27.183 28.738 0.043 0.000 0.911 13 Q HN 0.701 nan 8.270 nan 0.000 0.418 14 P HA -0.146 nan 4.420 nan 0.000 0.215 14 P C 0.814 178.176 177.300 0.103 0.000 1.157 14 P CA 1.627 64.774 63.100 0.079 0.000 0.868 14 P CB -0.098 31.642 31.700 0.066 0.000 0.788 15 E N -0.575 119.685 120.200 0.100 0.000 2.058 15 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 15 E C 2.069 178.756 176.600 0.146 0.000 0.997 15 E CA 1.340 57.807 56.400 0.112 0.000 0.801 15 E CB -0.612 29.150 29.700 0.104 0.000 0.746 15 E HN 0.098 nan 8.360 nan 0.000 0.450 16 A N 1.073 123.992 122.820 0.165 0.000 1.869 16 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 16 A C 2.448 180.248 177.584 0.360 0.000 1.203 16 A CA 2.577 54.763 52.037 0.248 0.000 0.638 16 A CB -1.314 17.848 19.000 0.271 0.000 0.831 16 A HN 0.263 nan 8.150 nan 0.000 0.450 17 T N -0.407 114.315 114.554 0.280 0.000 2.685 17 T HA -0.213 4.136 4.350 -0.000 0.000 0.268 17 T C 1.972 176.825 174.700 0.255 0.000 1.034 17 T CA 1.781 64.037 62.100 0.260 0.000 1.149 17 T CB -0.228 68.727 68.868 0.145 0.000 0.860 17 T HN 0.547 nan 8.240 nan 0.000 0.449 18 K N 0.114 120.637 120.400 0.205 0.000 2.097 18 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 18 K C 2.711 179.446 176.600 0.226 0.000 1.050 18 K CA 1.106 57.523 56.287 0.215 0.000 0.938 18 K CB -0.515 32.087 32.500 0.170 0.000 0.718 18 K HN 0.398 nan 8.250 nan 0.000 0.442 19 c N 0.621 119.325 118.600 0.175 0.000 2.429 19 c HA -0.111 4.459 4.570 -0.000 0.000 0.277 19 c C 2.417 176.484 174.090 -0.039 0.000 1.262 19 c CA 0.633 57.031 56.329 0.115 0.000 1.733 19 c CB -1.290 41.209 42.510 -0.019 0.000 2.010 19 c HN 0.487 nan 8.230 nan 0.000 0.483 20 F N 0.897 120.885 119.950 0.064 0.000 2.171 20 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 20 F C 2.763 178.523 175.800 -0.066 0.000 1.090 20 F CA 1.779 59.775 58.000 -0.007 0.000 1.293 20 F CB -0.627 38.374 39.000 0.001 0.000 1.013 20 F HN 0.349 nan 8.300 nan 0.000 0.486 21 Q N -1.400 118.462 119.800 0.103 0.000 2.123 21 Q HA -0.220 4.120 4.340 -0.000 0.000 0.199 21 Q C 2.139 177.857 176.000 -0.470 0.000 0.966 21 Q CA 1.211 56.956 55.803 -0.095 0.000 0.845 21 Q CB -0.601 28.156 28.738 0.031 0.000 0.907 21 Q HN 0.547 nan 8.270 nan 0.000 0.439 22 W N 2.328 123.214 121.300 -0.691 0.000 2.358 22 W HA -0.204 4.455 4.660 -0.000 0.000 0.303 22 W C 2.001 178.140 176.519 -0.633 0.000 1.208 22 W CA 1.583 58.343 57.345 -0.976 0.000 1.274 22 W CB -0.548 28.659 29.460 -0.422 0.000 1.138 22 W HN 0.193 nan 8.180 nan 0.000 0.515 23 Q N 0.288 119.890 119.800 -0.331 0.000 1.967 23 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 23 Q C 2.506 178.363 176.000 -0.239 0.000 0.985 23 Q CA 2.778 58.372 55.803 -0.347 0.000 0.839 23 Q CB -0.402 28.197 28.738 -0.231 0.000 0.906 23 Q HN 0.206 nan 8.270 nan 0.000 0.423 24 R N 0.290 120.692 120.500 -0.163 0.000 2.105 24 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 24 R C 1.571 177.791 176.300 -0.133 0.000 1.135 24 R CA 1.492 57.524 56.100 -0.114 0.000 0.967 24 R CB -1.032 29.228 30.300 -0.067 0.000 0.861 24 R HN 0.416 nan 8.270 nan 0.000 0.442 25 N N 0.406 118.954 118.700 -0.254 0.000 2.270 25 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 25 N C 1.714 177.250 175.510 0.044 0.000 1.016 25 N CA 0.973 53.909 53.050 -0.190 0.000 0.870 25 N CB -0.082 38.034 38.487 -0.618 0.000 0.979 25 N HN 0.089 nan 8.380 nan 0.000 0.431 26 M N 1.316 120.879 119.600 -0.062 0.000 2.117 26 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 26 M C 2.106 178.409 176.300 0.005 0.000 1.065 26 M CA 1.309 56.634 55.300 0.040 0.000 1.114 26 M CB -0.588 31.889 32.600 -0.205 0.000 1.361 26 M HN 0.008 nan 8.290 nan 0.000 0.408 27 R N -0.825 119.646 120.500 -0.049 0.000 2.075 27 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 27 R C 2.390 178.689 176.300 -0.001 0.000 1.126 27 R CA 1.461 57.539 56.100 -0.036 0.000 0.963 27 R CB -0.211 30.059 30.300 -0.050 0.000 0.858 27 R HN 0.273 nan 8.270 nan 0.000 0.435 28 R N 0.118 120.628 120.500 0.018 0.000 2.080 28 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 28 R C 1.950 178.283 176.300 0.054 0.000 1.137 28 R CA 2.023 58.148 56.100 0.041 0.000 0.943 28 R CB -0.232 30.108 30.300 0.067 0.000 0.846 28 R HN 0.345 nan 8.270 nan 0.000 0.431 29 V N -1.350 118.618 119.914 0.089 0.000 3.646 29 V HA 0.182 4.302 4.120 -0.000 0.000 0.277 29 V C -0.284 175.817 176.094 0.011 0.000 1.274 29 V CA -0.109 62.221 62.300 0.049 0.000 1.164 29 V CB -0.164 31.680 31.823 0.036 0.000 0.926 29 V HN 0.321 nan 8.190 nan 0.000 0.442 30 R N -0.098 120.408 120.500 0.010 0.000 3.332 30 R HA -0.109 4.230 4.340 -0.000 0.000 0.263 30 R C 0.361 176.651 176.300 -0.017 0.000 1.053 30 R CA 0.921 57.016 56.100 -0.008 0.000 0.705 30 R CB -2.488 27.805 30.300 -0.012 0.000 1.166 30 R HN 0.931 nan 8.270 nan 0.000 0.427 31 G N 0.041 108.833 108.800 -0.013 0.000 2.597 31 G HA2 0.756 4.716 3.960 -0.000 0.000 0.317 31 G HA3 0.756 4.716 3.960 -0.000 0.000 0.317 31 G C -2.485 172.387 174.900 -0.047 0.000 1.230 31 G CA -1.393 43.691 45.100 -0.026 0.000 0.996 31 G HN -0.062 nan 8.290 nan 0.000 0.490 32 P HA 0.173 nan 4.420 nan 0.000 0.266 32 P C -2.314 174.912 177.300 -0.123 0.000 1.193 32 P CA -0.615 62.439 63.100 -0.076 0.000 0.770 32 P CB 0.218 31.875 31.700 -0.072 0.000 0.836 33 P HA 0.220 nan 4.420 nan 0.000 0.276 33 P C -1.058 176.093 177.300 -0.247 0.000 1.244 33 P CA -0.185 62.811 63.100 -0.174 0.000 0.801 33 P CB 0.825 32.454 31.700 -0.117 0.000 1.006 34 V N 1.043 120.748 119.914 -0.349 0.000 2.623 34 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 34 V C -0.452 175.445 176.094 -0.329 0.000 1.054 34 V CA -0.319 61.728 62.300 -0.421 0.000 0.882 34 V CB 1.890 33.171 31.823 -0.903 0.000 1.002 34 V HN 0.855 nan 8.190 nan 0.000 0.424 35 S N 5.474 121.051 115.700 -0.205 0.000 2.681 35 S HA 0.759 5.229 4.470 -0.000 0.000 0.299 35 S C -0.543 173.940 174.600 -0.196 0.000 1.113 35 S CA -0.699 57.391 58.200 -0.184 0.000 1.013 35 S CB 1.758 64.901 63.200 -0.095 0.000 1.076 35 S HN 0.860 nan 8.310 nan 0.000 0.534 36 c N 2.052 120.468 118.600 -0.306 0.000 2.340 36 c HA 0.644 5.214 4.570 -0.000 0.000 0.323 36 c C -0.711 173.310 174.090 -0.116 0.000 1.260 36 c CA -0.786 55.340 56.329 -0.338 0.000 1.464 36 c CB -0.056 41.843 42.510 -1.018 0.000 2.156 36 c HN 0.758 nan 8.230 nan 0.000 0.476 37 I N 3.425 123.986 120.570 -0.015 0.000 2.362 37 I HA 0.362 4.531 4.170 -0.000 0.000 0.289 37 I C 0.206 176.358 176.117 0.058 0.000 0.994 37 I CA -0.647 60.674 61.300 0.034 0.000 1.158 37 I CB 1.295 39.301 38.000 0.009 0.000 1.315 37 I HN 0.634 nan 8.210 nan 0.000 0.451 38 K N 6.188 126.640 120.400 0.087 0.000 2.276 38 K HA 0.404 4.724 4.320 -0.000 0.000 0.285 38 K C -0.306 176.321 176.600 0.045 0.000 1.062 38 K CA -0.478 55.859 56.287 0.085 0.000 0.918 38 K CB 0.779 33.347 32.500 0.113 0.000 1.055 38 K HN 0.383 nan 8.250 nan 0.000 0.477 39 R N 1.601 122.119 120.500 0.029 0.000 2.960 39 R HA 0.308 4.648 4.340 -0.000 0.000 0.249 39 R C 0.060 176.360 176.300 -0.000 0.000 1.192 39 R CA -0.720 55.382 56.100 0.003 0.000 1.035 39 R CB 0.830 31.118 30.300 -0.021 0.000 1.234 39 R HN 0.670 nan 8.270 nan 0.000 0.493 40 D N -1.035 119.355 120.400 -0.016 0.000 2.454 40 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 40 D C -0.249 176.027 176.300 -0.040 0.000 1.088 40 D CA 0.469 54.456 54.000 -0.022 0.000 0.855 40 D CB 0.729 41.518 40.800 -0.018 0.000 1.025 40 D HN 0.410 nan 8.370 nan 0.000 0.502 41 S N -0.705 114.962 115.700 -0.055 0.000 2.570 41 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 41 S C -2.559 171.967 174.600 -0.123 0.000 1.149 41 S CA -1.042 57.106 58.200 -0.087 0.000 0.837 41 S CB 2.623 65.768 63.200 -0.091 0.000 1.124 41 S HN -0.379 nan 8.310 nan 0.000 0.465 42 P HA -0.094 nan 4.420 nan 0.000 0.215 42 P C 1.566 178.750 177.300 -0.193 0.000 1.157 42 P CA 0.704 63.650 63.100 -0.258 0.000 0.874 42 P CB -0.023 31.346 31.700 -0.551 0.000 0.790 43 I N -0.199 120.278 120.570 -0.154 0.000 2.208 43 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 43 I C 2.107 178.133 176.117 -0.151 0.000 1.097 43 I CA 1.673 62.880 61.300 -0.155 0.000 1.363 43 I CB -1.397 36.538 38.000 -0.107 0.000 1.051 43 I HN 0.055 nan 8.210 nan 0.000 0.413 44 Q N -0.963 118.776 119.800 -0.103 0.000 2.135 44 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 44 Q C 2.526 178.474 176.000 -0.087 0.000 0.981 44 Q CA 2.089 57.849 55.803 -0.072 0.000 0.856 44 Q CB -0.187 28.521 28.738 -0.049 0.000 0.902 44 Q HN 0.521 nan 8.270 nan 0.000 0.425 45 c N 0.155 118.687 118.600 -0.112 0.000 2.462 45 c HA -0.109 4.461 4.570 -0.000 0.000 0.278 45 c C 2.511 176.509 174.090 -0.153 0.000 1.253 45 c CA 0.342 56.596 56.329 -0.125 0.000 1.713 45 c CB -0.831 41.596 42.510 -0.139 0.000 2.049 45 c HN 0.511 nan 8.230 nan 0.000 0.477 46 I N 0.512 120.957 120.570 -0.208 0.000 2.248 46 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 46 I C 2.661 178.631 176.117 -0.246 0.000 1.107 46 I CA 1.689 62.820 61.300 -0.281 0.000 1.373 46 I CB -0.597 37.133 38.000 -0.449 0.000 1.055 46 I HN 0.533 nan 8.210 nan 0.000 0.418 47 Q N 0.369 120.057 119.800 -0.188 0.000 1.990 47 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 47 Q C 2.514 178.540 176.000 0.044 0.000 0.980 47 Q CA 1.784 57.616 55.803 0.047 0.000 0.832 47 Q CB -0.284 28.502 28.738 0.079 0.000 0.897 47 Q HN 0.565 nan 8.270 nan 0.000 0.427 48 A N 1.045 123.857 122.820 -0.013 0.000 1.884 48 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 48 A C 2.053 179.623 177.584 -0.022 0.000 1.197 48 A CA 1.774 53.800 52.037 -0.017 0.000 0.637 48 A CB -1.031 17.947 19.000 -0.038 0.000 0.827 48 A HN 0.391 nan 8.150 nan 0.000 0.450 49 I N -0.304 120.235 120.570 -0.052 0.000 2.151 49 I HA -0.339 3.830 4.170 -0.000 0.000 0.243 49 I C 2.918 179.031 176.117 -0.008 0.000 1.080 49 I CA 1.339 62.605 61.300 -0.056 0.000 1.339 49 I CB -0.406 37.536 38.000 -0.096 0.000 1.039 49 I HN 0.375 nan 8.210 nan 0.000 0.409 50 A N 0.678 123.522 122.820 0.041 0.000 2.070 50 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 50 A C 1.784 179.396 177.584 0.046 0.000 1.159 50 A CA 1.673 53.759 52.037 0.082 0.000 0.656 50 A CB -0.654 18.479 19.000 0.222 0.000 0.800 50 A HN 0.699 nan 8.150 nan 0.000 0.453 51 E N -1.066 119.155 120.200 0.036 0.000 2.609 51 E HA 0.163 4.513 4.350 -0.000 0.000 0.208 51 E C -0.285 176.318 176.600 0.005 0.000 1.013 51 E CA -0.404 56.007 56.400 0.019 0.000 1.093 51 E CB -0.511 29.203 29.700 0.023 0.000 1.129 51 E HN 0.378 nan 8.360 nan 0.000 0.450 52 N N 1.474 120.173 118.700 -0.002 0.000 2.714 52 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 52 N C 0.248 175.751 175.510 -0.012 0.000 1.117 52 N CA 0.687 53.731 53.050 -0.009 0.000 0.719 52 N CB -0.515 37.968 38.487 -0.006 0.000 1.081 52 N HN 0.476 nan 8.380 nan 0.000 0.557 53 R N -0.543 119.948 120.500 -0.014 0.000 2.334 53 R HA 0.398 4.738 4.340 -0.000 0.000 0.216 53 R C 0.737 177.021 176.300 -0.027 0.000 0.905 53 R CA 0.739 56.831 56.100 -0.014 0.000 1.064 53 R CB 0.883 31.178 30.300 -0.008 0.000 1.046 53 R HN 0.265 nan 8.270 nan 0.000 0.508 54 A N 0.191 122.985 122.820 -0.044 0.000 2.566 54 A HA 0.359 4.678 4.320 -0.000 0.000 0.290 54 A C -1.097 176.432 177.584 -0.091 0.000 1.071 54 A CA -0.758 51.237 52.037 -0.070 0.000 0.658 54 A CB 0.968 19.911 19.000 -0.095 0.000 1.285 54 A HN -0.024 nan 8.150 nan 0.000 0.427 55 D N -0.546 119.779 120.400 -0.125 0.000 2.482 55 D HA 0.449 5.089 4.640 -0.000 0.000 0.251 55 D C 0.581 176.749 176.300 -0.220 0.000 1.073 55 D CA 1.342 55.267 54.000 -0.124 0.000 0.892 55 D CB 1.168 41.930 40.800 -0.065 0.000 1.202 55 D HN 0.942 nan 8.370 nan 0.000 0.496 56 A N 0.399 122.964 122.820 -0.426 0.000 2.587 56 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 56 A C -1.524 175.299 177.584 -1.268 0.000 1.087 56 A CA -0.624 50.968 52.037 -0.742 0.000 0.692 56 A CB 2.465 21.010 19.000 -0.759 0.000 1.291 56 A HN -0.055 nan 8.150 nan 0.000 0.407 57 V N 0.027 119.361 119.914 -0.968 0.000 3.108 57 V HA 0.597 4.717 4.120 -0.000 0.000 0.287 57 V C -0.847 175.144 176.094 -0.172 0.000 1.436 57 V CA -0.272 61.628 62.300 -0.666 0.000 1.001 57 V CB 2.556 34.155 31.823 -0.373 0.000 1.141 57 V HN 1.171 nan 8.190 nan 0.000 0.443 58 T N 6.576 121.188 114.554 0.096 0.000 2.806 58 T HA 0.692 5.042 4.350 -0.000 0.000 0.290 58 T C -0.420 174.319 174.700 0.065 0.000 0.966 58 T CA -0.192 62.016 62.100 0.180 0.000 1.060 58 T CB 0.806 69.812 68.868 0.229 0.000 0.927 58 T HN 0.493 nan 8.240 nan 0.000 0.485 59 L N 1.730 122.995 121.223 0.069 0.000 2.341 59 L HA 0.592 4.932 4.340 -0.000 0.000 0.267 59 L C 0.582 177.434 176.870 -0.029 0.000 1.009 59 L CA -1.106 53.719 54.840 -0.025 0.000 0.819 59 L CB 2.137 44.203 42.059 0.011 0.000 1.323 59 L HN 0.616 nan 8.230 nan 0.000 0.425 60 S N 0.392 116.010 115.700 -0.136 0.000 2.580 60 S HA 0.198 4.667 4.470 -0.000 0.000 0.274 60 S C 1.314 176.022 174.600 0.180 0.000 1.329 60 S CA 0.080 58.168 58.200 -0.186 0.000 1.036 60 S CB 1.464 64.611 63.200 -0.089 0.000 0.919 60 S HN 0.806 nan 8.310 nan 0.000 0.515 61 G N 2.830 111.801 108.800 0.285 0.000 2.549 61 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.222 61 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.222 61 G C 1.245 176.306 174.900 0.268 0.000 1.100 61 G CA 0.782 46.059 45.100 0.295 0.000 0.739 61 G HN 0.964 nan 8.290 nan 0.000 0.577 62 G N 0.251 109.243 108.800 0.320 0.000 2.402 62 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 62 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 62 G C 1.356 176.362 174.900 0.176 0.000 1.162 62 G CA 0.546 45.801 45.100 0.257 0.000 0.777 62 G HN 0.365 nan 8.290 nan 0.000 0.539 63 F N -0.052 119.937 119.950 0.066 0.000 2.754 63 F HA 0.325 4.851 4.527 -0.000 0.000 0.297 63 F C 2.181 178.009 175.800 0.048 0.000 1.122 63 F CA -0.905 57.110 58.000 0.024 0.000 1.400 63 F CB -0.130 38.842 39.000 -0.047 0.000 1.117 63 F HN -0.029 nan 8.300 nan 0.000 0.587 64 I N -0.403 120.329 120.570 0.270 0.000 2.194 64 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 64 I C 2.442 178.670 176.117 0.185 0.000 1.093 64 I CA 1.579 62.999 61.300 0.200 0.000 1.355 64 I CB -0.847 37.276 38.000 0.205 0.000 1.046 64 I HN 0.191 nan 8.210 nan 0.000 0.413 65 Y N 1.262 121.608 120.300 0.078 0.000 2.200 65 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 65 Y C 2.457 178.385 175.900 0.046 0.000 1.137 65 Y CA 1.630 59.762 58.100 0.053 0.000 1.163 65 Y CB -0.182 38.301 38.460 0.038 0.000 0.988 65 Y HN 0.120 nan 8.280 nan 0.000 0.518 66 E N 0.626 120.809 120.200 -0.027 0.000 2.023 66 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 66 E C 2.452 178.998 176.600 -0.090 0.000 1.003 66 E CA 1.371 57.702 56.400 -0.115 0.000 0.809 66 E CB -1.024 28.645 29.700 -0.052 0.000 0.755 66 E HN 0.536 nan 8.360 nan 0.000 0.449 67 A N 0.656 123.463 122.820 -0.023 0.000 2.093 67 A HA -0.152 4.168 4.320 -0.000 0.000 0.222 67 A C 2.283 179.879 177.584 0.020 0.000 1.162 67 A CA 1.968 53.998 52.037 -0.012 0.000 0.655 67 A CB -0.840 18.157 19.000 -0.004 0.000 0.805 67 A HN 0.322 nan 8.150 nan 0.000 0.461 68 G N -1.309 107.464 108.800 -0.046 0.000 2.880 68 G HA2 0.357 4.316 3.960 -0.000 0.000 0.209 68 G HA3 0.357 4.316 3.960 -0.000 0.000 0.209 68 G C 0.550 175.399 174.900 -0.084 0.000 1.157 68 G CA -0.174 44.897 45.100 -0.048 0.000 0.779 68 G HN 0.406 nan 8.290 nan 0.000 0.539 69 L N 0.617 121.763 121.223 -0.127 0.000 2.421 69 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 69 L C 0.921 177.762 176.870 -0.048 0.000 1.122 69 L CA -1.095 53.672 54.840 -0.121 0.000 0.804 69 L CB 1.182 43.128 42.059 -0.187 0.000 1.150 69 L HN 0.045 nan 8.230 nan 0.000 0.457 70 A N 2.085 124.858 122.820 -0.077 0.000 2.425 70 A HA 0.317 4.637 4.320 -0.000 0.000 0.242 70 A C -1.572 175.897 177.584 -0.192 0.000 1.077 70 A CA -0.766 51.198 52.037 -0.121 0.000 0.781 70 A CB -0.335 18.605 19.000 -0.100 0.000 1.020 70 A HN 0.684 nan 8.150 nan 0.000 0.494 71 P HA 0.069 nan 4.420 nan 0.000 0.257 71 P C 0.243 177.306 177.300 -0.395 0.000 1.281 71 P CA 0.528 63.405 63.100 -0.372 0.000 0.826 71 P CB 0.019 31.460 31.700 -0.431 0.000 1.237 72 Y N 1.922 122.195 120.300 -0.045 0.000 2.109 72 Y HA -0.070 4.480 4.550 -0.000 0.000 0.285 72 Y C 1.602 177.477 175.900 -0.041 0.000 1.131 72 Y CA 0.960 59.035 58.100 -0.043 0.000 1.121 72 Y CB -0.742 37.691 38.460 -0.045 0.000 0.987 72 Y HN -0.120 nan 8.280 nan 0.000 0.495 73 K N -0.297 120.159 120.400 0.093 0.000 3.160 73 K HA -0.202 4.118 4.320 -0.000 0.000 0.280 73 K C -0.654 175.972 176.600 0.044 0.000 1.154 73 K CA 0.472 56.782 56.287 0.038 0.000 0.822 73 K CB -2.620 29.885 32.500 0.009 0.000 1.239 73 K HN 0.346 nan 8.250 nan 0.000 0.489 74 L N 0.823 122.080 121.223 0.057 0.000 2.395 74 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 74 L C 0.935 177.823 176.870 0.030 0.000 1.133 74 L CA -0.279 54.581 54.840 0.032 0.000 0.812 74 L CB 0.654 42.721 42.059 0.013 0.000 1.125 74 L HN 0.010 nan 8.230 nan 0.000 0.452 75 R N 2.082 122.599 120.500 0.029 0.000 2.628 75 R HA 0.404 4.743 4.340 -0.000 0.000 0.288 75 R C -2.611 173.719 176.300 0.051 0.000 0.980 75 R CA -1.965 54.159 56.100 0.041 0.000 0.891 75 R CB 2.373 32.694 30.300 0.035 0.000 1.188 75 R HN 0.298 nan 8.270 nan 0.000 0.450 76 P HA -0.048 nan 4.420 nan 0.000 0.268 76 P C 0.643 177.995 177.300 0.087 0.000 1.204 76 P CA 0.021 63.177 63.100 0.094 0.000 0.768 76 P CB 0.823 32.591 31.700 0.115 0.000 0.842 77 V N 0.872 120.852 119.914 0.110 0.000 3.048 77 V HA 0.610 4.730 4.120 -0.000 0.000 0.241 77 V C 0.442 176.612 176.094 0.128 0.000 1.129 77 V CA 0.948 63.309 62.300 0.103 0.000 1.128 77 V CB -0.312 31.588 31.823 0.128 0.000 0.849 77 V HN 0.573 nan 8.190 nan 0.000 0.475 78 A N 0.056 123.006 122.820 0.218 0.000 2.475 78 A HA 0.952 5.271 4.320 -0.000 0.000 0.301 78 A C -0.457 177.329 177.584 0.337 0.000 1.059 78 A CA -0.148 52.069 52.037 0.300 0.000 0.710 78 A CB 1.657 20.939 19.000 0.470 0.000 1.288 78 A HN 1.434 nan 8.150 nan 0.000 0.408 79 A N 1.087 124.095 122.820 0.314 0.000 2.324 79 A HA 0.687 5.007 4.320 -0.000 0.000 0.330 79 A C -0.074 177.662 177.584 0.252 0.000 1.165 79 A CA -0.496 51.701 52.037 0.268 0.000 0.813 79 A CB 0.419 19.517 19.000 0.162 0.000 1.197 79 A HN 0.839 nan 8.150 nan 0.000 0.484 80 E N 0.171 120.457 120.200 0.144 0.000 2.418 80 E HA 0.347 4.697 4.350 -0.000 0.000 0.261 80 E C -0.820 175.405 176.600 -0.625 0.000 1.070 80 E CA 0.122 56.387 56.400 -0.225 0.000 0.931 80 E CB 0.872 30.406 29.700 -0.277 0.000 0.954 80 E HN 0.380 nan 8.360 nan 0.000 0.439 81 V N 3.585 123.021 119.914 -0.797 0.000 2.495 81 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 81 V C -0.996 174.600 176.094 -0.831 0.000 1.031 81 V CA -0.707 61.177 62.300 -0.694 0.000 0.871 81 V CB 0.527 32.135 31.823 -0.358 0.000 0.988 81 V HN 0.523 nan 8.190 nan 0.000 0.432 82 Y N 1.687 121.814 120.300 -0.289 0.000 2.686 82 Y HA 0.958 5.508 4.550 -0.000 0.000 0.330 82 Y C 0.929 176.674 175.900 -0.258 0.000 1.082 82 Y CA 0.022 57.931 58.100 -0.319 0.000 1.158 82 Y CB 1.523 39.787 38.460 -0.325 0.000 1.333 82 Y HN 0.969 nan 8.280 nan 0.000 0.519 83 G N 0.063 108.832 108.800 -0.052 0.000 2.501 83 G HA2 0.162 4.122 3.960 -0.000 0.000 0.213 83 G HA3 0.162 4.122 3.960 -0.000 0.000 0.213 83 G C -0.431 174.411 174.900 -0.097 0.000 1.158 83 G CA -0.343 44.710 45.100 -0.079 0.000 1.079 83 G HN 1.233 nan 8.290 nan 0.000 0.586 84 T N -2.732 111.772 114.554 -0.083 0.000 2.864 84 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 84 T C 0.896 175.552 174.700 -0.072 0.000 1.082 84 T CA 0.679 62.731 62.100 -0.080 0.000 1.009 84 T CB 2.430 71.259 68.868 -0.065 0.000 1.234 84 T HN 0.650 nan 8.240 nan 0.000 0.526 85 E N -0.070 120.091 120.200 -0.064 0.000 2.051 85 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 85 E C 2.229 178.807 176.600 -0.037 0.000 0.991 85 E CA 1.104 57.473 56.400 -0.051 0.000 0.799 85 E CB -0.019 29.656 29.700 -0.041 0.000 0.748 85 E HN 0.539 nan 8.360 nan 0.000 0.449 86 R N -0.205 120.275 120.500 -0.033 0.000 2.189 86 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 86 R C 0.206 176.494 176.300 -0.020 0.000 1.092 86 R CA 0.920 57.006 56.100 -0.023 0.000 0.989 86 R CB 0.269 30.555 30.300 -0.023 0.000 0.876 86 R HN 0.081 nan 8.270 nan 0.000 0.457 87 Q N -0.419 119.365 119.800 -0.028 0.000 2.374 87 Q HA 0.310 4.650 4.340 -0.000 0.000 0.250 87 Q C -2.671 173.305 176.000 -0.040 0.000 0.918 87 Q CA -1.908 53.882 55.803 -0.021 0.000 0.778 87 Q CB 3.194 31.927 28.738 -0.009 0.000 1.328 87 Q HN -0.027 nan 8.270 nan 0.000 0.445 88 P HA 0.514 nan 4.420 nan 0.000 0.298 88 P C -1.511 175.734 177.300 -0.093 0.000 1.341 88 P CA -0.825 62.227 63.100 -0.079 0.000 0.988 88 P CB 1.653 33.306 31.700 -0.077 0.000 1.265 89 R N -1.086 119.323 120.500 -0.152 0.000 2.707 89 R HA 0.663 5.003 4.340 -0.000 0.000 0.272 89 R C -0.479 175.690 176.300 -0.219 0.000 1.011 89 R CA -0.759 55.205 56.100 -0.227 0.000 0.893 89 R CB 0.557 30.543 30.300 -0.522 0.000 1.233 89 R HN 0.353 nan 8.270 nan 0.000 0.464 90 T N -1.488 112.986 114.554 -0.134 0.000 3.258 90 T HA 0.248 4.598 4.350 -0.000 0.000 0.259 90 T C 0.074 174.833 174.700 0.099 0.000 0.963 90 T CA -0.414 61.653 62.100 -0.055 0.000 0.919 90 T CB -0.796 68.075 68.868 0.005 0.000 1.110 90 T HN 0.774 nan 8.240 nan 0.000 0.550 91 H N -0.984 118.151 119.070 0.107 0.000 2.990 91 H HA 0.597 5.153 4.556 -0.000 0.000 0.336 91 H C -1.735 173.623 175.328 0.050 0.000 1.306 91 H CA -1.225 54.846 56.048 0.038 0.000 1.118 91 H CB 1.106 30.775 29.762 -0.155 0.000 1.856 91 H HN 0.286 nan 8.280 nan 0.000 0.538 92 Y N -1.066 119.137 120.300 -0.163 0.000 2.689 92 Y HA 0.623 5.173 4.550 -0.000 0.000 0.333 92 Y C -2.099 173.505 175.900 -0.493 0.000 1.190 92 Y CA -1.551 56.315 58.100 -0.390 0.000 1.063 92 Y CB 0.928 39.132 38.460 -0.427 0.000 1.294 92 Y HN 0.505 nan 8.280 nan 0.000 0.466 93 Y N 0.849 121.143 120.300 -0.010 0.000 2.352 93 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 93 Y C 0.045 175.944 175.900 -0.002 0.000 0.992 93 Y CA -1.145 56.890 58.100 -0.109 0.000 1.100 93 Y CB 2.006 40.389 38.460 -0.128 0.000 1.192 93 Y HN 0.879 nan 8.280 nan 0.000 0.458 94 A N 3.696 126.606 122.820 0.150 0.000 2.302 94 A HA 0.652 4.971 4.320 -0.000 0.000 0.295 94 A C -0.290 177.448 177.584 0.258 0.000 1.235 94 A CA -0.434 51.727 52.037 0.207 0.000 0.876 94 A CB -0.426 18.671 19.000 0.163 0.000 1.133 94 A HN 0.730 nan 8.150 nan 0.000 0.533 95 V N -0.561 119.490 119.914 0.227 0.000 3.126 95 V HA 0.976 5.096 4.120 -0.000 0.000 0.314 95 V C -0.032 176.164 176.094 0.169 0.000 1.138 95 V CA -0.587 61.836 62.300 0.205 0.000 1.034 95 V CB 1.650 33.568 31.823 0.158 0.000 1.075 95 V HN 1.521 nan 8.190 nan 0.000 0.442 96 A N 1.846 124.735 122.820 0.115 0.000 2.304 96 A HA 0.839 5.158 4.320 -0.000 0.000 0.314 96 A C -0.675 176.879 177.584 -0.049 0.000 1.187 96 A CA -0.597 51.426 52.037 -0.023 0.000 0.810 96 A CB 1.166 20.173 19.000 0.012 0.000 1.183 96 A HN 1.289 nan 8.150 nan 0.000 0.487 97 V N 3.234 123.093 119.914 -0.093 0.000 2.483 97 V HA 0.691 4.811 4.120 -0.000 0.000 0.295 97 V C 0.167 176.271 176.094 0.017 0.000 1.035 97 V CA -0.413 61.879 62.300 -0.013 0.000 0.896 97 V CB 1.297 33.118 31.823 -0.002 0.000 0.986 97 V HN 1.008 nan 8.190 nan 0.000 0.447 98 V N 0.986 120.947 119.914 0.078 0.000 3.160 98 V HA 0.662 4.781 4.120 -0.000 0.000 0.310 98 V C -0.498 175.670 176.094 0.123 0.000 1.181 98 V CA -1.335 61.020 62.300 0.092 0.000 1.047 98 V CB 2.025 33.858 31.823 0.017 0.000 1.068 98 V HN 0.689 nan 8.190 nan 0.000 0.441 99 K N 1.286 121.720 120.400 0.057 0.000 2.326 99 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 99 K C -0.294 176.226 176.600 -0.133 0.000 1.018 99 K CA -0.357 55.877 56.287 -0.089 0.000 0.962 99 K CB 1.151 33.586 32.500 -0.108 0.000 0.953 99 K HN 0.710 nan 8.250 nan 0.000 0.475 100 K N 0.192 120.486 120.400 -0.177 0.000 2.270 100 K HA 0.146 4.466 4.320 -0.000 0.000 0.276 100 K C 0.667 177.183 176.600 -0.140 0.000 1.023 100 K CA 0.699 56.899 56.287 -0.146 0.000 0.955 100 K CB 0.584 33.007 32.500 -0.129 0.000 0.975 100 K HN 0.819 nan 8.250 nan 0.000 0.471 101 G N 2.091 110.813 108.800 -0.130 0.000 2.336 101 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.194 101 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.194 101 G C 0.294 175.132 174.900 -0.104 0.000 0.999 101 G CA -0.271 44.768 45.100 -0.101 0.000 0.669 101 G HN 0.901 nan 8.290 nan 0.000 0.482 102 G N 0.284 108.984 108.800 -0.167 0.000 2.476 102 G HA2 0.576 4.536 3.960 -0.000 0.000 0.286 102 G HA3 0.576 4.536 3.960 -0.000 0.000 0.286 102 G C 1.119 175.852 174.900 -0.278 0.000 1.177 102 G CA 1.022 45.992 45.100 -0.218 0.000 0.870 102 G HN 1.215 nan 8.290 nan 0.000 0.528 103 S N 0.454 116.046 115.700 -0.181 0.000 2.460 103 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 103 S C 1.032 175.548 174.600 -0.139 0.000 1.057 103 S CA -0.036 58.096 58.200 -0.115 0.000 0.948 103 S CB -0.532 62.671 63.200 0.005 0.000 0.822 103 S HN 0.811 nan 8.310 nan 0.000 0.512 104 F N 2.991 122.937 119.950 -0.007 0.000 2.646 104 F HA 0.492 5.019 4.527 -0.001 0.000 0.363 104 F C 0.398 176.198 175.800 -0.000 0.000 1.143 104 F CA -0.705 57.292 58.000 -0.004 0.000 1.356 104 F CB 0.130 39.127 39.000 -0.005 0.000 1.055 104 F HN 0.073 nan 8.300 nan 0.000 0.606 105 Q N 2.561 122.481 119.800 0.199 0.000 2.385 105 Q HA 0.307 4.647 4.340 -0.000 0.000 0.262 105 Q C 1.013 177.124 176.000 0.184 0.000 1.050 105 Q CA -0.923 54.949 55.803 0.116 0.000 0.903 105 Q CB 1.196 29.975 28.738 0.069 0.000 1.325 105 Q HN 0.874 nan 8.270 nan 0.000 0.485 106 L N 1.877 123.173 121.223 0.122 0.000 2.081 106 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 106 L C 1.333 178.183 176.870 -0.033 0.000 1.080 106 L CA 2.464 57.364 54.840 0.100 0.000 0.754 106 L CB -0.683 41.433 42.059 0.095 0.000 0.893 106 L HN 0.826 nan 8.230 nan 0.000 0.433 107 N N -1.781 116.894 118.700 -0.042 0.000 2.461 107 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 107 N C 0.468 175.886 175.510 -0.154 0.000 1.134 107 N CA 0.381 53.300 53.050 -0.217 0.000 0.878 107 N CB -0.048 38.523 38.487 0.140 0.000 0.972 107 N HN 0.437 nan 8.380 nan 0.000 0.456 108 E N 0.257 120.440 120.200 -0.028 0.000 3.167 108 E HA 0.223 4.573 4.350 -0.000 0.000 0.210 108 E C 0.390 176.953 176.600 -0.060 0.000 1.004 108 E CA -0.173 56.226 56.400 -0.002 0.000 1.256 108 E CB 0.462 30.219 29.700 0.096 0.000 1.193 108 E HN 0.350 nan 8.360 nan 0.000 0.448 109 L N 0.298 121.486 121.223 -0.059 0.000 2.509 109 L HA 0.074 4.413 4.340 -0.000 0.000 0.222 109 L C 1.221 177.887 176.870 -0.340 0.000 1.123 109 L CA 0.174 54.989 54.840 -0.040 0.000 0.856 109 L CB 0.106 42.355 42.059 0.317 0.000 0.985 109 L HN 0.306 nan 8.230 nan 0.000 0.456 110 Q N 1.300 120.691 119.800 -0.681 0.000 2.304 110 Q HA -0.049 4.291 4.340 -0.000 0.000 0.315 110 Q C 1.108 176.733 176.000 -0.625 0.000 1.075 110 Q CA 1.382 56.459 55.803 -1.209 0.000 0.988 110 Q CB 0.621 28.866 28.738 -0.823 0.000 1.146 110 Q HN 0.474 nan 8.270 nan 0.000 0.383 111 G N 3.325 111.783 108.800 -0.570 0.000 2.184 111 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 111 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 111 G C 0.196 175.019 174.900 -0.128 0.000 0.975 111 G CA 0.436 45.385 45.100 -0.253 0.000 0.642 111 G HN 0.504 nan 8.290 nan 0.000 0.536 112 L N -0.607 120.560 121.223 -0.094 0.000 2.448 112 L HA 0.542 4.881 4.340 -0.000 0.000 0.258 112 L C 0.771 177.745 176.870 0.173 0.000 1.104 112 L CA -0.767 54.060 54.840 -0.021 0.000 0.800 112 L CB 0.749 42.697 42.059 -0.184 0.000 1.241 112 L HN -0.009 nan 8.230 nan 0.000 0.472 113 K N 0.731 121.162 120.400 0.051 0.000 2.211 113 K HA 0.318 4.638 4.320 -0.000 0.000 0.275 113 K C -0.572 175.976 176.600 -0.087 0.000 1.024 113 K CA -0.299 56.006 56.287 0.030 0.000 0.887 113 K CB 1.555 34.057 32.500 0.003 0.000 1.084 113 K HN 0.643 nan 8.250 nan 0.000 0.463 114 S N 0.954 116.525 115.700 -0.214 0.000 2.568 114 S HA 0.575 5.045 4.470 -0.000 0.000 0.302 114 S C -0.432 174.030 174.600 -0.229 0.000 1.082 114 S CA -0.856 57.114 58.200 -0.383 0.000 1.009 114 S CB 1.100 63.763 63.200 -0.895 0.000 1.069 114 S HN 0.591 nan 8.310 nan 0.000 0.500 115 c N 3.111 121.512 118.600 -0.332 0.000 2.369 115 c HA 0.680 5.250 4.570 -0.000 0.000 0.322 115 c C -0.277 173.673 174.090 -0.233 0.000 1.258 115 c CA -0.632 55.585 56.329 -0.188 0.000 1.487 115 c CB -0.191 42.188 42.510 -0.218 0.000 2.165 115 c HN 0.920 nan 8.230 nan 0.000 0.483 116 H N 0.875 120.027 119.070 0.137 0.000 2.679 116 H HA 0.297 4.853 4.556 -0.000 0.000 0.367 116 H C 0.824 176.196 175.328 0.073 0.000 1.162 116 H CA -0.128 56.036 56.048 0.194 0.000 1.181 116 H CB 1.950 31.869 29.762 0.262 0.000 1.693 116 H HN 0.697 nan 8.280 nan 0.000 0.538 117 T N -0.224 114.399 114.554 0.115 0.000 2.777 117 T HA 0.152 4.502 4.350 -0.000 0.000 0.266 117 T C 1.019 175.597 174.700 -0.202 0.000 1.040 117 T CA 0.707 62.700 62.100 -0.180 0.000 1.141 117 T CB 0.138 68.770 68.868 -0.393 0.000 0.868 117 T HN 0.809 nan 8.240 nan 0.000 0.444 118 G N 0.442 109.250 108.800 0.013 0.000 2.361 118 G HA2 0.418 4.378 3.960 -0.000 0.000 0.299 118 G HA3 0.418 4.378 3.960 -0.000 0.000 0.299 118 G C -1.715 173.296 174.900 0.186 0.000 1.544 118 G CA -0.847 44.294 45.100 0.067 0.000 0.860 118 G HN 0.405 nan 8.290 nan 0.000 0.610 119 L N 1.362 122.664 121.223 0.133 0.000 2.525 119 L HA 0.438 4.778 4.340 -0.000 0.000 0.278 119 L C 1.786 178.586 176.870 -0.117 0.000 1.218 119 L CA 1.259 55.882 54.840 -0.361 0.000 0.878 119 L CB -0.322 41.503 42.059 -0.391 0.000 1.127 119 L HN 0.899 nan 8.230 nan 0.000 0.492 120 R N 1.171 121.425 120.500 -0.411 0.000 3.977 120 R HA -0.212 4.128 4.340 -0.000 0.000 0.428 120 R C 0.233 176.666 176.300 0.222 0.000 1.079 120 R CA 1.240 57.288 56.100 -0.087 0.000 1.269 120 R CB -1.357 28.677 30.300 -0.444 0.000 1.856 120 R HN 0.693 nan 8.270 nan 0.000 0.551 121 R N 0.038 120.757 120.500 0.364 0.000 2.652 121 R HA 0.196 4.536 4.340 -0.000 0.000 0.271 121 R C 1.379 177.877 176.300 0.329 0.000 1.129 121 R CA 0.166 56.489 56.100 0.372 0.000 1.200 121 R CB 0.319 30.781 30.300 0.269 0.000 1.146 121 R HN -0.028 nan 8.270 nan 0.000 0.581 122 T N 0.498 115.250 114.554 0.330 0.000 2.668 122 T HA -0.114 4.236 4.350 -0.000 0.000 0.258 122 T C 1.796 176.649 174.700 0.256 0.000 1.051 122 T CA 1.466 63.734 62.100 0.280 0.000 1.155 122 T CB -0.226 68.813 68.868 0.284 0.000 0.864 122 T HN 0.696 nan 8.240 nan 0.000 0.413 123 A N 1.211 124.240 122.820 0.348 0.000 1.930 123 A HA 0.281 4.601 4.320 -0.000 0.000 0.215 123 A C 2.520 180.282 177.584 0.296 0.000 1.176 123 A CA 1.486 53.720 52.037 0.328 0.000 0.632 123 A CB -1.128 18.158 19.000 0.477 0.000 0.819 123 A HN 0.509 nan 8.150 nan 0.000 0.445 124 G N -2.886 106.090 108.800 0.292 0.000 2.598 124 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 124 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 124 G C 1.086 176.242 174.900 0.427 0.000 1.131 124 G CA 0.978 46.272 45.100 0.324 0.000 0.785 124 G HN 0.646 nan 8.290 nan 0.000 0.539 125 W N -0.776 120.562 121.300 0.062 0.000 5.384 125 W HA 0.058 4.718 4.660 -0.001 0.000 0.169 125 W C 1.316 177.791 176.519 -0.074 0.000 2.358 125 W CA 0.089 57.415 57.345 -0.032 0.000 2.043 125 W CB -0.542 28.901 29.460 -0.028 0.000 0.884 125 W HN 0.012 nan 8.180 nan 0.000 1.055 126 N N 1.490 120.268 118.700 0.131 0.000 2.061 126 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 126 N C 1.499 176.944 175.510 -0.109 0.000 1.030 126 N CA 2.321 55.364 53.050 -0.011 0.000 0.856 126 N CB -0.580 37.968 38.487 0.102 0.000 1.023 126 N HN 0.014 nan 8.380 nan 0.000 0.424 127 V N 2.461 122.348 119.914 -0.046 0.000 2.255 127 V HA -0.111 4.008 4.120 -0.000 0.000 0.243 127 V C -0.693 175.334 176.094 -0.112 0.000 1.038 127 V CA 1.619 63.895 62.300 -0.039 0.000 1.008 127 V CB -1.321 30.526 31.823 0.039 0.000 0.645 127 V HN 0.242 nan 8.190 nan 0.000 0.449 128 P HA -0.146 nan 4.420 nan 0.000 0.213 128 P C 1.799 178.876 177.300 -0.371 0.000 1.170 128 P CA 1.623 64.523 63.100 -0.333 0.000 0.898 128 P CB -0.133 31.017 31.700 -0.917 0.000 0.787 129 I N 0.127 120.365 120.570 -0.553 0.000 2.264 129 I HA -0.130 4.039 4.170 -0.000 0.000 0.248 129 I C 2.674 178.564 176.117 -0.378 0.000 1.111 129 I CA 1.683 62.621 61.300 -0.604 0.000 1.382 129 I CB -2.353 35.021 38.000 -1.043 0.000 1.060 129 I HN 0.027 nan 8.210 nan 0.000 0.418 130 G N 0.234 108.862 108.800 -0.287 0.000 2.442 130 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 130 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 130 G C 1.654 176.497 174.900 -0.094 0.000 1.141 130 G CA 1.446 46.450 45.100 -0.160 0.000 0.763 130 G HN 0.381 nan 8.290 nan 0.000 0.554 131 T N 1.192 115.700 114.554 -0.076 0.000 2.812 131 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 131 T C 1.997 176.739 174.700 0.069 0.000 1.042 131 T CA 0.519 62.624 62.100 0.009 0.000 1.140 131 T CB -0.116 68.777 68.868 0.041 0.000 0.870 131 T HN 0.036 nan 8.240 nan 0.000 0.445 132 L N 1.335 122.551 121.223 -0.012 0.000 2.622 132 L HA 0.218 4.558 4.340 -0.000 0.000 0.233 132 L C 2.239 179.118 176.870 0.015 0.000 1.156 132 L CA 0.634 55.486 54.840 0.021 0.000 0.866 132 L CB -1.132 40.736 42.059 -0.318 0.000 0.980 132 L HN 0.164 nan 8.230 nan 0.000 0.448 133 R N 0.709 121.180 120.500 -0.049 0.000 2.143 133 R HA -0.238 4.101 4.340 -0.000 0.000 0.239 133 R C -0.331 175.958 176.300 -0.017 0.000 1.126 133 R CA 2.540 58.611 56.100 -0.050 0.000 0.927 133 R CB -1.436 28.851 30.300 -0.022 0.000 0.860 133 R HN 0.243 nan 8.270 nan 0.000 0.433 134 P HA -0.181 nan 4.420 nan 0.000 0.218 134 P C 0.886 178.075 177.300 -0.184 0.000 1.154 134 P CA 1.740 64.723 63.100 -0.194 0.000 0.872 134 P CB -0.235 31.223 31.700 -0.403 0.000 0.790 135 F N -1.900 118.024 119.950 -0.044 0.000 2.661 135 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 135 F C 2.107 177.915 175.800 0.013 0.000 1.137 135 F CA 0.475 58.486 58.000 0.018 0.000 1.454 135 F CB -0.919 38.122 39.000 0.069 0.000 1.103 135 F HN -0.153 nan 8.300 nan 0.000 0.577 136 L N 0.162 121.430 121.223 0.074 0.000 2.313 136 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 136 L C 1.167 178.126 176.870 0.149 0.000 1.119 136 L CA 0.706 55.562 54.840 0.026 0.000 0.809 136 L CB -1.609 40.396 42.059 -0.090 0.000 0.933 136 L HN 0.401 nan 8.230 nan 0.000 0.449 137 N N 0.057 118.840 118.700 0.139 0.000 2.629 137 N HA -0.255 4.485 4.740 -0.000 0.000 0.278 137 N C -0.648 174.988 175.510 0.210 0.000 1.102 137 N CA 1.052 54.183 53.050 0.134 0.000 0.759 137 N CB -2.322 nan 38.487 nan 0.000 0.911 137 N HN 0.514 nan 8.380 nan 0.000 0.553 138 W N 0.803 122.102 121.300 -0.000 0.000 2.532 138 W HA 0.707 5.367 4.660 -0.000 0.000 0.321 138 W C 0.654 177.176 176.519 0.005 0.000 1.037 138 W CA -0.292 57.057 57.345 0.007 0.000 1.220 138 W CB 0.979 30.434 29.460 -0.010 0.000 1.361 138 W HN 0.925 nan 8.180 nan 0.000 0.468 139 T N 5.223 119.557 114.554 -0.366 0.000 3.855 139 T HA 0.488 4.837 4.350 -0.000 0.000 0.306 139 T C 0.918 175.099 174.700 -0.864 0.000 1.575 139 T CA 0.322 62.144 62.100 -0.465 0.000 1.214 139 T CB -0.934 nan 68.868 nan 0.000 1.262 139 T HN 1.257 nan 8.240 nan 0.000 0.883 140 G N 2.916 110.804 108.800 -1.520 0.000 2.611 140 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.588 140 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.588 140 G C -2.579 171.765 174.900 -0.926 0.000 1.333 140 G CA -0.384 43.745 45.100 -1.618 0.000 0.915 140 G HN 0.612 nan 8.290 nan 0.000 0.543 141 P HA 0.259 nan 4.420 nan 0.000 0.276 141 P C -1.324 175.952 177.300 -0.041 0.000 1.261 141 P CA -0.807 62.321 63.100 0.047 0.000 0.800 141 P CB 0.195 31.969 31.700 0.124 0.000 1.066 142 P HA -0.095 nan 4.420 nan 0.000 0.225 142 P C 0.208 177.617 177.300 0.182 0.000 1.148 142 P CA 0.815 63.973 63.100 0.096 0.000 0.779 142 P CB -0.175 31.566 31.700 0.068 0.000 0.780 143 E N 2.787 123.110 120.200 0.206 0.000 2.406 143 E HA 0.106 4.456 4.350 -0.000 0.000 0.258 143 E C -2.049 174.915 176.600 0.607 0.000 1.043 143 E CA -2.032 54.581 56.400 0.354 0.000 0.929 143 E CB 0.002 29.894 29.700 0.319 0.000 0.969 143 E HN 0.156 nan 8.360 nan 0.000 0.462 144 P HA -0.085 nan 4.420 nan 0.000 0.265 144 P C 0.607 177.908 177.300 0.002 0.000 1.193 144 P CA -0.278 62.977 63.100 0.258 0.000 0.765 144 P CB 0.616 32.502 31.700 0.311 0.000 0.823 145 I N 3.382 123.718 120.570 -0.391 0.000 2.335 145 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 145 I C 1.648 177.525 176.117 -0.399 0.000 1.129 145 I CA 1.579 62.370 61.300 -0.848 0.000 1.402 145 I CB -1.213 36.300 38.000 -0.812 0.000 1.069 145 I HN 0.335 nan 8.210 nan 0.000 0.424 146 E N 0.567 120.587 120.200 -0.302 0.000 2.118 146 E HA -0.159 4.190 4.350 -0.000 0.000 0.195 146 E C 2.298 178.724 176.600 -0.290 0.000 0.992 146 E CA 1.447 57.560 56.400 -0.477 0.000 0.804 146 E CB -0.461 28.380 29.700 -1.431 0.000 0.741 146 E HN 0.543 nan 8.360 nan 0.000 0.458 147 A N 1.249 124.096 122.820 0.046 0.000 1.858 147 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 147 A C 2.422 180.124 177.584 0.196 0.000 1.190 147 A CA 1.988 54.248 52.037 0.372 0.000 0.617 147 A CB -1.042 18.210 19.000 0.420 0.000 0.827 147 A HN 0.306 nan 8.150 nan 0.000 0.443 148 A N -0.312 122.552 122.820 0.074 0.000 1.940 148 A HA -0.036 4.283 4.320 -0.000 0.000 0.219 148 A C 2.401 180.010 177.584 0.042 0.000 1.176 148 A CA 2.345 54.420 52.037 0.063 0.000 0.631 148 A CB -1.175 17.788 19.000 -0.061 0.000 0.814 148 A HN 1.278 nan 8.150 nan 0.000 0.446 149 V N -2.280 117.625 119.914 -0.015 0.000 2.488 149 V HA 0.124 4.244 4.120 -0.000 0.000 0.246 149 V C 2.378 178.614 176.094 0.237 0.000 1.046 149 V CA 1.790 64.133 62.300 0.071 0.000 1.053 149 V CB -0.942 30.888 31.823 0.012 0.000 0.679 149 V HN 0.538 nan 8.190 nan 0.000 0.458 150 A N 1.555 124.504 122.820 0.216 0.000 2.178 150 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 150 A C 2.337 180.062 177.584 0.236 0.000 1.157 150 A CA 1.606 53.803 52.037 0.266 0.000 0.689 150 A CB -0.579 18.609 19.000 0.313 0.000 0.787 150 A HN 0.866 nan 8.150 nan 0.000 0.465 151 R N -2.694 117.930 120.500 0.206 0.000 2.397 151 R HA 0.289 4.629 4.340 -0.000 0.000 0.241 151 R C 1.369 177.755 176.300 0.142 0.000 0.914 151 R CA 0.371 56.568 56.100 0.162 0.000 1.071 151 R CB -0.337 30.052 30.300 0.148 0.000 1.116 151 R HN 0.335 nan 8.270 nan 0.000 0.524 152 F N 0.543 120.461 119.950 -0.054 0.000 2.437 152 F HA 0.403 4.930 4.527 -0.000 0.000 0.288 152 F C -0.233 175.377 175.800 -0.316 0.000 1.085 152 F CA -0.342 57.519 58.000 -0.232 0.000 1.430 152 F CB 0.477 39.250 39.000 -0.379 0.000 1.120 152 F HN -0.191 nan 8.300 nan 0.000 0.556 153 F N 0.671 120.751 119.950 0.216 0.000 2.425 153 F HA 0.257 4.784 4.527 -0.001 0.000 0.331 153 F C 1.758 177.592 175.800 0.057 0.000 1.085 153 F CA -0.289 57.773 58.000 0.104 0.000 1.028 153 F CB 1.252 40.388 39.000 0.226 0.000 1.177 153 F HN -0.097 nan 8.300 nan 0.000 0.487 154 S N 0.894 116.708 115.700 0.190 0.000 2.402 154 S HA 0.367 4.837 4.470 -0.000 0.000 0.229 154 S C 0.584 175.274 174.600 0.149 0.000 1.021 154 S CA 0.533 58.803 58.200 0.118 0.000 0.974 154 S CB -0.162 63.073 63.200 0.058 0.000 0.800 154 S HN 0.775 nan 8.310 nan 0.000 0.484 155 A N -0.416 122.514 122.820 0.184 0.000 2.612 155 A HA 0.788 5.107 4.320 -0.000 0.000 0.293 155 A C -0.582 177.098 177.584 0.161 0.000 1.075 155 A CA -0.598 51.534 52.037 0.158 0.000 0.680 155 A CB 1.348 20.413 19.000 0.107 0.000 1.279 155 A HN 0.242 nan 8.150 nan 0.000 0.411 156 S N -1.380 114.413 115.700 0.155 0.000 2.727 156 S HA 0.691 5.161 4.470 -0.000 0.000 0.278 156 S C -1.510 173.192 174.600 0.169 0.000 1.186 156 S CA -0.131 58.160 58.200 0.151 0.000 0.836 156 S CB 1.479 64.798 63.200 0.200 0.000 1.186 156 S HN 1.874 nan 8.310 nan 0.000 0.499 157 c N 2.317 121.046 118.600 0.215 0.000 2.660 157 c HA 0.713 5.282 4.570 -0.000 0.000 0.336 157 c C -1.438 172.805 174.090 0.256 0.000 1.058 157 c CA -0.139 56.321 56.329 0.218 0.000 1.368 157 c CB -0.922 41.739 42.510 0.253 0.000 1.884 157 c HN 0.589 nan 8.230 nan 0.000 0.454 158 V N 7.782 127.791 119.914 0.159 0.000 2.266 158 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 158 V C -2.208 173.917 176.094 0.051 0.000 1.036 158 V CA -1.319 61.023 62.300 0.071 0.000 0.828 158 V CB 0.946 32.683 31.823 -0.144 0.000 1.081 158 V HN 0.723 nan 8.190 nan 0.000 0.449 159 P HA 0.192 nan 4.420 nan 0.000 0.261 159 P C 1.163 178.584 177.300 0.202 0.000 1.173 159 P CA 1.621 64.803 63.100 0.137 0.000 0.760 159 P CB 0.586 32.407 31.700 0.202 0.000 0.783 160 G N 1.560 110.470 108.800 0.183 0.000 2.232 160 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.226 160 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.226 160 G C 0.441 175.369 174.900 0.047 0.000 0.996 160 G CA -0.031 45.200 45.100 0.218 0.000 0.626 160 G HN 0.843 nan 8.290 nan 0.000 0.509 161 A N 0.361 123.177 122.820 -0.007 0.000 2.425 161 A HA 0.476 4.796 4.320 -0.000 0.000 0.242 161 A C 0.460 178.093 177.584 0.081 0.000 1.077 161 A CA 0.699 52.708 52.037 -0.047 0.000 0.781 161 A CB 0.231 19.174 19.000 -0.095 0.000 1.020 161 A HN 0.408 nan 8.150 nan 0.000 0.494 162 D N 1.064 121.585 120.400 0.202 0.000 2.441 162 D HA 0.010 4.650 4.640 -0.000 0.000 0.243 162 D C 1.254 177.681 176.300 0.212 0.000 1.257 162 D CA 0.296 54.436 54.000 0.233 0.000 1.027 162 D CB 0.093 41.063 40.800 0.283 0.000 1.084 162 D HN 0.603 nan 8.370 nan 0.000 0.514 163 K N 2.011 122.485 120.400 0.123 0.000 2.107 163 K HA -0.207 4.112 4.320 -0.000 0.000 0.211 163 K C 1.707 178.338 176.600 0.052 0.000 1.049 163 K CA 1.663 58.005 56.287 0.093 0.000 0.927 163 K CB -0.098 32.438 32.500 0.059 0.000 0.714 163 K HN 0.481 nan 8.250 nan 0.000 0.452 164 G N 0.123 108.932 108.800 0.014 0.000 2.403 164 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.216 164 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.216 164 G C 1.281 176.118 174.900 -0.105 0.000 1.154 164 G CA 0.419 45.500 45.100 -0.031 0.000 0.784 164 G HN 0.389 nan 8.290 nan 0.000 0.538 165 Q N -0.704 118.969 119.800 -0.211 0.000 2.089 165 Q HA 0.112 4.452 4.340 -0.000 0.000 0.195 165 Q C 0.403 176.031 176.000 -0.619 0.000 0.963 165 Q CA 0.565 56.042 55.803 -0.542 0.000 0.834 165 Q CB 0.148 28.327 28.738 -0.931 0.000 0.906 165 Q HN 0.548 nan 8.270 nan 0.000 0.452 166 F N 1.191 121.163 119.950 0.036 0.000 2.701 166 F HA 0.285 4.812 4.527 -0.000 0.000 0.315 166 F C -1.740 174.092 175.800 0.053 0.000 1.277 166 F CA -2.182 55.849 58.000 0.051 0.000 1.180 166 F CB 0.578 39.610 39.000 0.053 0.000 1.273 166 F HN 0.007 nan 8.300 nan 0.000 0.532 167 P HA -0.214 nan 4.420 nan 0.000 0.220 167 P C 1.284 178.667 177.300 0.140 0.000 1.144 167 P CA 1.296 64.466 63.100 0.118 0.000 0.800 167 P CB 0.435 32.176 31.700 0.069 0.000 0.772 168 N N 0.027 118.830 118.700 0.172 0.000 2.120 168 N HA -0.081 4.658 4.740 -0.000 0.000 0.188 168 N C 1.746 177.365 175.510 0.182 0.000 1.024 168 N CA 0.900 54.054 53.050 0.173 0.000 0.852 168 N CB -0.910 37.696 38.487 0.199 0.000 1.003 168 N HN 0.172 nan 8.380 nan 0.000 0.424 169 L N -0.832 120.511 121.223 0.200 0.000 2.456 169 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 169 L C 1.099 178.051 176.870 0.136 0.000 1.148 169 L CA 0.375 55.313 54.840 0.163 0.000 0.825 169 L CB -0.080 42.047 42.059 0.114 0.000 0.937 169 L HN 0.238 nan 8.230 nan 0.000 0.450 170 c N -1.872 116.808 118.600 0.134 0.000 3.336 170 c HA 0.144 4.713 4.570 -0.000 0.000 0.291 170 c C 2.501 176.657 174.090 0.110 0.000 1.363 170 c CA -0.668 55.729 56.329 0.114 0.000 1.737 170 c CB -0.040 42.527 42.510 0.095 0.000 2.274 170 c HN 0.432 nan 8.230 nan 0.000 0.663 171 R N 1.686 122.255 120.500 0.115 0.000 2.091 171 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 171 R C 1.709 178.073 176.300 0.107 0.000 1.136 171 R CA 1.836 57.997 56.100 0.101 0.000 0.959 171 R CB -0.481 29.881 30.300 0.102 0.000 0.856 171 R HN 0.492 nan 8.270 nan 0.000 0.437 172 L N -0.139 121.165 121.223 0.134 0.000 2.492 172 L HA 0.077 4.417 4.340 -0.000 0.000 0.223 172 L C 0.432 177.457 176.870 0.258 0.000 1.132 172 L CA -0.355 54.586 54.840 0.170 0.000 0.850 172 L CB -0.140 42.007 42.059 0.147 0.000 0.966 172 L HN 0.194 nan 8.230 nan 0.000 0.454 173 c N 0.945 119.665 118.600 0.200 0.000 2.634 173 c HA 0.131 4.700 4.570 -0.000 0.000 0.417 173 c C 1.785 175.848 174.090 -0.046 0.000 1.334 173 c CA -0.060 56.358 56.329 0.149 0.000 1.829 173 c CB 0.537 43.108 42.510 0.101 0.000 2.665 173 c HN 0.523 nan 8.230 nan 0.000 0.614 174 A N 2.646 125.248 122.820 -0.363 0.000 2.308 174 A HA 0.418 4.737 4.320 -0.000 0.000 0.217 174 A C 1.194 178.633 177.584 -0.242 0.000 1.216 174 A CA 0.492 52.277 52.037 -0.421 0.000 0.864 174 A CB -0.430 18.059 19.000 -0.852 0.000 0.902 174 A HN 1.053 nan 8.150 nan 0.000 0.499 175 G N -0.416 108.288 108.800 -0.159 0.000 2.491 175 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 175 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 175 G C -0.115 174.747 174.900 -0.064 0.000 1.266 175 G CA 0.157 45.200 45.100 -0.096 0.000 0.844 175 G HN 0.120 nan 8.290 nan 0.000 0.571 176 T N 1.160 115.683 114.554 -0.052 0.000 2.845 176 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 176 T C 1.330 176.016 174.700 -0.025 0.000 0.980 176 T CA 0.992 63.071 62.100 -0.036 0.000 1.071 176 T CB 0.849 69.698 68.868 -0.032 0.000 0.941 176 T HN 1.475 nan 8.240 nan 0.000 0.487 177 G N 3.371 112.160 108.800 -0.017 0.000 2.652 177 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.318 177 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.318 177 G C 0.951 175.845 174.900 -0.010 0.000 1.295 177 G CA 0.403 45.497 45.100 -0.011 0.000 0.999 177 G HN 0.678 nan 8.290 nan 0.000 0.548 178 E N 1.350 121.544 120.200 -0.010 0.000 2.401 178 E HA -0.065 4.285 4.350 -0.000 0.000 0.199 178 E C 2.158 178.750 176.600 -0.014 0.000 1.023 178 E CA 0.809 57.204 56.400 -0.009 0.000 0.859 178 E CB -0.201 29.494 29.700 -0.008 0.000 0.780 178 E HN 0.439 nan 8.360 nan 0.000 0.523 179 N N 0.766 119.453 118.700 -0.021 0.000 2.422 179 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 179 N C 0.582 176.073 175.510 -0.033 0.000 1.080 179 N CA 0.152 53.183 53.050 -0.032 0.000 0.893 179 N CB 0.210 38.674 38.487 -0.039 0.000 0.973 179 N HN 0.074 nan 8.380 nan 0.000 0.456 180 K N 0.824 121.211 120.400 -0.022 0.000 2.436 180 K HA -0.041 4.279 4.320 -0.000 0.000 0.282 180 K C 0.409 177.012 176.600 0.004 0.000 1.044 180 K CA 0.252 56.530 56.287 -0.016 0.000 1.028 180 K CB 0.265 32.761 32.500 -0.007 0.000 0.919 180 K HN 0.220 nan 8.250 nan 0.000 0.474 181 c N 2.424 121.032 118.600 0.014 0.000 4.617 181 c HA -0.204 4.366 4.570 -0.000 0.000 0.260 181 c C 0.582 174.688 174.090 0.026 0.000 1.288 181 c CA 0.273 56.627 56.329 0.042 0.000 1.668 181 c CB -2.211 40.333 42.510 0.056 0.000 1.518 181 c HN 0.938 nan 8.230 nan 0.000 0.708 182 A N -0.010 122.799 122.820 -0.019 0.000 2.462 182 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 182 A C -0.169 177.327 177.584 -0.146 0.000 1.076 182 A CA 0.366 52.371 52.037 -0.054 0.000 0.773 182 A CB -0.049 18.899 19.000 -0.086 0.000 1.010 182 A HN 1.151 nan 8.150 nan 0.000 0.493 183 F N 3.391 123.159 119.950 -0.304 0.000 2.669 183 F HA 0.417 4.944 4.527 -0.000 0.000 0.353 183 F C 0.815 176.007 175.800 -1.013 0.000 1.192 183 F CA 0.751 58.429 58.000 -0.537 0.000 1.317 183 F CB -0.363 38.511 39.000 -0.210 0.000 1.652 183 F HN 0.655 nan 8.300 nan 0.000 0.608 184 S N -0.115 114.829 115.700 -1.259 0.000 2.611 184 S HA 0.223 4.693 4.470 -0.000 0.000 0.268 184 S C 0.662 174.907 174.600 -0.593 0.000 1.156 184 S CA -0.141 57.535 58.200 -0.874 0.000 0.817 184 S CB 0.808 63.819 63.200 -0.314 0.000 1.122 184 S HN 0.287 nan 8.310 nan 0.000 0.466 185 S N 0.613 116.219 115.700 -0.157 0.000 2.584 185 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 185 S C 1.105 175.712 174.600 0.012 0.000 0.975 185 S CA 0.757 58.998 58.200 0.068 0.000 0.949 185 S CB -0.556 62.708 63.200 0.106 0.000 0.761 185 S HN 0.641 nan 8.310 nan 0.000 0.536 186 Q N 0.456 120.221 119.800 -0.058 0.000 2.435 186 Q HA 0.161 4.501 4.340 -0.000 0.000 0.207 186 Q C 0.323 176.296 176.000 -0.045 0.000 0.956 186 Q CA 0.624 56.401 55.803 -0.043 0.000 0.917 186 Q CB -0.142 28.563 28.738 -0.054 0.000 0.997 186 Q HN 0.745 nan 8.270 nan 0.000 0.497 187 E N 1.291 121.462 120.200 -0.048 0.000 2.081 187 E HA 0.177 4.527 4.350 -0.000 0.000 0.276 187 E C -2.125 174.499 176.600 0.041 0.000 0.950 187 E CA -2.520 53.864 56.400 -0.027 0.000 0.776 187 E CB 1.457 31.143 29.700 -0.024 0.000 1.094 187 E HN -0.200 nan 8.360 nan 0.000 0.402 188 P HA -0.145 nan 4.420 nan 0.000 0.219 188 P C 0.017 177.398 177.300 0.135 0.000 1.146 188 P CA 1.088 64.172 63.100 -0.028 0.000 0.808 188 P CB 0.067 31.654 31.700 -0.188 0.000 0.779 189 Y N -2.568 117.768 120.300 0.062 0.000 2.495 189 Y HA 0.240 4.790 4.550 -0.001 0.000 0.293 189 Y C 0.816 176.754 175.900 0.064 0.000 1.186 189 Y CA -1.771 56.357 58.100 0.046 0.000 1.266 189 Y CB -1.501 36.982 38.460 0.039 0.000 1.101 189 Y HN -0.083 nan 8.280 nan 0.000 0.517 190 F N 0.569 120.556 119.950 0.062 0.000 2.418 190 F HA 0.432 4.959 4.527 -0.000 0.000 0.341 190 F C 1.003 176.754 175.800 -0.082 0.000 1.120 190 F CA -0.022 57.936 58.000 -0.069 0.000 1.232 190 F CB 0.597 39.515 39.000 -0.137 0.000 1.175 190 F HN 0.001 nan 8.300 nan 0.000 0.569 191 S N 3.240 118.250 115.700 -1.150 0.000 3.799 191 S HA -0.278 4.192 4.470 -0.000 0.000 0.726 191 S C 0.666 175.010 174.600 -0.427 0.000 1.480 191 S CA 0.354 57.978 58.200 -0.960 0.000 1.488 191 S CB -0.895 61.822 63.200 -0.804 0.000 0.408 191 S HN 0.796 nan 8.310 nan 0.000 0.868 192 Y N 1.189 121.363 120.300 -0.209 0.000 2.062 192 Y HA -0.211 4.338 4.550 -0.000 0.000 0.273 192 Y C 2.955 178.820 175.900 -0.058 0.000 1.206 192 Y CA 2.193 60.224 58.100 -0.115 0.000 1.125 192 Y CB -1.126 37.244 38.460 -0.150 0.000 0.951 192 Y HN 0.693 nan 8.280 nan 0.000 0.501 193 S N -0.232 115.540 115.700 0.119 0.000 2.406 193 S HA -0.052 4.417 4.470 -0.000 0.000 0.228 193 S C 2.320 176.988 174.600 0.113 0.000 1.020 193 S CA 0.922 59.195 58.200 0.122 0.000 0.965 193 S CB -0.848 62.404 63.200 0.087 0.000 0.798 193 S HN 0.550 nan 8.310 nan 0.000 0.488 194 G N 0.808 109.649 108.800 0.068 0.000 2.402 194 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 194 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 194 G C 1.686 176.625 174.900 0.065 0.000 1.162 194 G CA 0.756 45.942 45.100 0.144 0.000 0.777 194 G HN 0.655 nan 8.290 nan 0.000 0.539 195 A N 0.375 123.201 122.820 0.009 0.000 1.902 195 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 195 A C 2.175 179.715 177.584 -0.074 0.000 1.181 195 A CA 1.639 53.648 52.037 -0.046 0.000 0.623 195 A CB -0.549 18.451 19.000 0.000 0.000 0.818 195 A HN 0.389 nan 8.150 nan 0.000 0.443 196 F N 0.772 120.632 119.950 -0.150 0.000 2.206 196 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 196 F C 2.064 177.744 175.800 -0.201 0.000 1.090 196 F CA 1.813 59.699 58.000 -0.190 0.000 1.323 196 F CB -0.251 38.639 39.000 -0.184 0.000 1.028 196 F HN 0.245 nan 8.300 nan 0.000 0.492 197 K N -0.236 120.023 120.400 -0.236 0.000 2.147 197 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 197 K C 2.425 178.754 176.600 -0.451 0.000 1.049 197 K CA 1.555 57.675 56.287 -0.278 0.000 0.936 197 K CB -0.901 31.611 32.500 0.020 0.000 0.722 197 K HN 0.435 nan 8.250 nan 0.000 0.446 198 c N 0.294 118.435 118.600 -0.766 0.000 2.429 198 c HA -0.038 4.531 4.570 -0.000 0.000 0.277 198 c C 2.400 176.150 174.090 -0.567 0.000 1.262 198 c CA 0.783 56.377 56.329 -1.225 0.000 1.733 198 c CB -0.980 40.817 42.510 -1.187 0.000 2.010 198 c HN 0.692 nan 8.230 nan 0.000 0.483 199 L N 1.356 122.316 121.223 -0.438 0.000 2.044 199 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 199 L C 2.798 179.509 176.870 -0.265 0.000 1.075 199 L CA 2.241 56.906 54.840 -0.292 0.000 0.747 199 L CB -1.018 40.906 42.059 -0.225 0.000 0.903 199 L HN 0.359 nan 8.230 nan 0.000 0.435 200 R N -0.549 119.682 120.500 -0.448 0.000 2.105 200 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 200 R C 1.580 177.787 176.300 -0.154 0.000 1.135 200 R CA 1.855 57.769 56.100 -0.310 0.000 0.967 200 R CB -0.272 29.708 30.300 -0.533 0.000 0.861 200 R HN 0.394 nan 8.270 nan 0.000 0.442 201 D N -1.215 119.091 120.400 -0.157 0.000 2.348 201 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 201 D C 0.942 177.219 176.300 -0.038 0.000 0.970 201 D CA 1.262 55.232 54.000 -0.051 0.000 0.889 201 D CB 0.393 41.215 40.800 0.036 0.000 0.912 201 D HN 0.537 nan 8.370 nan 0.000 0.524 202 G N -0.180 108.575 108.800 -0.075 0.000 2.141 202 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 202 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 202 G C 1.202 176.080 174.900 -0.036 0.000 0.982 202 G CA 0.634 45.706 45.100 -0.047 0.000 0.662 202 G HN 0.480 nan 8.290 nan 0.000 0.527 203 A N -0.419 122.367 122.820 -0.056 0.000 1.929 203 A HA 0.592 4.912 4.320 -0.000 0.000 0.216 203 A C 1.725 179.281 177.584 -0.047 0.000 1.176 203 A CA 2.209 54.233 52.037 -0.021 0.000 0.628 203 A CB -0.141 18.875 19.000 0.027 0.000 0.816 203 A HN 1.859 nan 8.150 nan 0.000 0.444 204 G N -2.128 106.609 108.800 -0.106 0.000 2.644 204 G HA2 0.478 4.438 3.960 -0.000 0.000 0.307 204 G HA3 0.478 4.438 3.960 -0.000 0.000 0.307 204 G C -0.598 174.253 174.900 -0.081 0.000 1.250 204 G CA -0.047 44.991 45.100 -0.102 0.000 0.996 204 G HN 0.018 nan 8.290 nan 0.000 0.489 205 D N -1.372 118.984 120.400 -0.073 0.000 2.454 205 D HA 0.137 4.777 4.640 -0.000 0.000 0.214 205 D C 0.111 176.425 176.300 0.024 0.000 1.088 205 D CA 0.460 54.459 54.000 -0.002 0.000 0.855 205 D CB 1.856 42.628 40.800 -0.047 0.000 1.025 205 D HN 0.164 nan 8.370 nan 0.000 0.502 206 V N 0.293 120.137 119.914 -0.117 0.000 2.932 206 V HA 0.704 4.824 4.120 -0.000 0.000 0.307 206 V C -1.842 173.989 176.094 -0.438 0.000 1.147 206 V CA -0.727 61.436 62.300 -0.228 0.000 0.951 206 V CB 2.031 33.691 31.823 -0.271 0.000 1.031 206 V HN 0.037 nan 8.190 nan 0.000 0.426 207 A N 5.770 128.331 122.820 -0.432 0.000 2.330 207 A HA 0.871 5.190 4.320 -0.000 0.000 0.313 207 A C -1.295 176.020 177.584 -0.447 0.000 1.124 207 A CA -0.376 51.442 52.037 -0.365 0.000 0.774 207 A CB 0.922 19.866 19.000 -0.094 0.000 1.198 207 A HN 0.770 nan 8.150 nan 0.000 0.465 208 F N 3.883 123.775 119.950 -0.096 0.000 2.335 208 F HA 0.540 5.067 4.527 -0.000 0.000 0.365 208 F C 0.680 176.520 175.800 0.066 0.000 1.122 208 F CA -0.239 57.755 58.000 -0.009 0.000 1.151 208 F CB 0.492 39.479 39.000 -0.022 0.000 1.282 208 F HN 0.604 nan 8.300 nan 0.000 0.513 209 I N 0.149 120.851 120.570 0.219 0.000 3.722 209 I HA 0.696 4.866 4.170 -0.000 0.000 0.285 209 I C -0.801 175.457 176.117 0.236 0.000 1.140 209 I CA -1.693 59.767 61.300 0.266 0.000 1.178 209 I CB 1.933 40.018 38.000 0.143 0.000 1.359 209 I HN 0.324 nan 8.210 nan 0.000 0.456 210 R N 0.532 121.079 120.500 0.079 0.000 2.758 210 R HA 0.348 4.688 4.340 -0.000 0.000 0.265 210 R C 0.740 176.914 176.300 -0.211 0.000 1.016 210 R CA -0.440 55.602 56.100 -0.097 0.000 1.040 210 R CB 1.073 31.107 30.300 -0.444 0.000 1.152 210 R HN 0.722 nan 8.270 nan 0.000 0.503 211 E N 1.071 121.124 120.200 -0.245 0.000 2.267 211 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 211 E C 0.507 176.940 176.600 -0.279 0.000 0.998 211 E CA 1.983 58.133 56.400 -0.417 0.000 0.830 211 E CB -0.039 29.019 29.700 -1.071 0.000 0.751 211 E HN 0.711 nan 8.360 nan 0.000 0.491 212 S N -0.516 115.019 115.700 -0.274 0.000 2.503 212 S HA 0.048 4.518 4.470 -0.000 0.000 0.215 212 S C 1.848 176.360 174.600 -0.147 0.000 1.003 212 S CA 0.440 58.587 58.200 -0.088 0.000 0.910 212 S CB -0.021 63.038 63.200 -0.235 0.000 0.790 212 S HN 0.183 nan 8.310 nan 0.000 0.514 213 T N 3.114 117.470 114.554 -0.330 0.000 2.624 213 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 213 T C 1.964 176.319 174.700 -0.575 0.000 1.041 213 T CA 1.805 63.658 62.100 -0.411 0.000 1.159 213 T CB -0.952 67.659 68.868 -0.428 0.000 0.863 213 T HN 0.387 nan 8.240 nan 0.000 0.434 214 V N 0.747 120.136 119.914 -0.875 0.000 2.343 214 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 214 V C 2.081 177.835 176.094 -0.567 0.000 1.051 214 V CA 1.742 63.446 62.300 -0.993 0.000 1.036 214 V CB -0.886 30.307 31.823 -1.051 0.000 0.654 214 V HN 0.426 nan 8.190 nan 0.000 0.451 215 F N 1.274 121.072 119.950 -0.252 0.000 2.113 215 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 215 F C 2.538 178.260 175.800 -0.130 0.000 1.103 215 F CA 2.152 60.064 58.000 -0.147 0.000 1.248 215 F CB -0.856 38.069 39.000 -0.127 0.000 0.999 215 F HN 0.235 nan 8.300 nan 0.000 0.475 216 E N -0.110 120.098 120.200 0.013 0.000 2.106 216 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 216 E C 1.470 178.055 176.600 -0.025 0.000 0.984 216 E CA 1.409 57.792 56.400 -0.027 0.000 0.806 216 E CB -0.205 29.447 29.700 -0.080 0.000 0.750 216 E HN 0.348 nan 8.360 nan 0.000 0.458 217 D N 0.141 120.509 120.400 -0.054 0.000 2.249 217 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 217 D C 0.223 176.553 176.300 0.050 0.000 0.962 217 D CA 0.522 54.533 54.000 0.018 0.000 0.860 217 D CB 0.230 41.091 40.800 0.102 0.000 0.955 217 D HN 0.072 nan 8.370 nan 0.000 0.505 218 L N 0.939 122.179 121.223 0.028 0.000 2.261 218 L HA 0.204 4.544 4.340 -0.000 0.000 0.289 218 L C 1.516 178.414 176.870 0.046 0.000 1.059 218 L CA -0.263 54.609 54.840 0.053 0.000 0.816 218 L CB 1.671 43.764 42.059 0.057 0.000 1.191 218 L HN -0.171 nan 8.230 nan 0.000 0.431 219 S N 1.174 116.901 115.700 0.046 0.000 2.442 219 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 219 S C 0.573 175.197 174.600 0.039 0.000 1.007 219 S CA 0.933 59.155 58.200 0.038 0.000 0.965 219 S CB -0.070 63.149 63.200 0.032 0.000 0.773 219 S HN 0.710 nan 8.310 nan 0.000 0.504 220 D N 0.394 120.822 120.400 0.046 0.000 2.492 220 D HA 0.247 4.886 4.640 -0.000 0.000 0.248 220 D C 0.390 176.722 176.300 0.053 0.000 1.101 220 D CA -0.326 53.701 54.000 0.045 0.000 0.840 220 D CB 1.549 42.374 40.800 0.041 0.000 1.209 220 D HN 0.180 nan 8.370 nan 0.000 0.524 221 E N 1.883 122.115 120.200 0.052 0.000 2.338 221 E HA -0.125 4.224 4.350 -0.000 0.000 0.197 221 E C 1.603 178.237 176.600 0.057 0.000 1.007 221 E CA 0.633 57.070 56.400 0.062 0.000 0.849 221 E CB 0.307 30.046 29.700 0.065 0.000 0.774 221 E HN 0.564 nan 8.360 nan 0.000 0.506 222 A N 1.400 124.248 122.820 0.047 0.000 1.855 222 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 222 A C 2.023 179.636 177.584 0.048 0.000 1.191 222 A CA 1.577 53.637 52.037 0.038 0.000 0.613 222 A CB -0.509 18.507 19.000 0.026 0.000 0.829 222 A HN 0.261 nan 8.150 nan 0.000 0.442 223 E N -0.257 119.982 120.200 0.065 0.000 2.253 223 E HA -0.280 4.069 4.350 -0.000 0.000 0.202 223 E C 2.078 178.788 176.600 0.184 0.000 1.014 223 E CA 1.429 57.894 56.400 0.108 0.000 0.823 223 E CB -0.149 29.631 29.700 0.132 0.000 0.736 223 E HN 0.570 nan 8.360 nan 0.000 0.478 224 R N 0.026 120.607 120.500 0.135 0.000 2.159 224 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 224 R C 1.432 177.817 176.300 0.141 0.000 1.131 224 R CA 1.492 57.671 56.100 0.131 0.000 0.982 224 R CB -0.041 30.265 30.300 0.011 0.000 0.868 224 R HN 0.226 nan 8.270 nan 0.000 0.453 225 D N 0.235 120.676 120.400 0.070 0.000 2.264 225 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 225 D C 0.812 177.082 176.300 -0.050 0.000 0.966 225 D CA 0.933 54.942 54.000 0.015 0.000 0.864 225 D CB 0.092 40.893 40.800 0.001 0.000 0.933 225 D HN 0.324 nan 8.370 nan 0.000 0.499 226 E N -0.949 119.182 120.200 -0.116 0.000 2.512 226 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 226 E C -0.378 175.821 176.600 -0.667 0.000 1.083 226 E CA 0.230 56.408 56.400 -0.369 0.000 0.873 226 E CB 0.196 29.622 29.700 -0.456 0.000 0.897 226 E HN 0.354 nan 8.360 nan 0.000 0.514 227 Y N 0.229 120.521 120.300 -0.014 0.000 2.605 227 Y HA 0.351 4.901 4.550 0.000 0.000 0.343 227 Y C 0.065 175.943 175.900 -0.037 0.000 1.036 227 Y CA -1.215 56.879 58.100 -0.010 0.000 1.065 227 Y CB 1.751 40.233 38.460 0.037 0.000 1.288 227 Y HN -0.126 nan 8.280 nan 0.000 0.481 228 E N 0.527 120.798 120.200 0.118 0.000 2.454 228 E HA 0.647 4.996 4.350 -0.000 0.000 0.279 228 E C -1.978 174.641 176.600 0.031 0.000 1.029 228 E CA -1.096 55.328 56.400 0.040 0.000 0.831 228 E CB 2.140 31.829 29.700 -0.017 0.000 1.405 228 E HN 0.374 nan 8.360 nan 0.000 0.463 229 L N 1.002 122.235 121.223 0.017 0.000 2.331 229 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 229 L C -0.540 176.336 176.870 0.010 0.000 1.022 229 L CA -1.144 53.711 54.840 0.025 0.000 0.812 229 L CB 1.093 43.185 42.059 0.055 0.000 1.257 229 L HN 0.361 nan 8.230 nan 0.000 0.435 230 L N 2.038 123.275 121.223 0.024 0.000 2.264 230 L HA 0.374 4.714 4.340 -0.000 0.000 0.289 230 L C -0.371 176.528 176.870 0.048 0.000 1.044 230 L CA -0.467 54.391 54.840 0.029 0.000 0.807 230 L CB 1.230 43.327 42.059 0.064 0.000 1.192 230 L HN 0.693 nan 8.230 nan 0.000 0.425 231 c N 3.455 122.072 118.600 0.029 0.000 2.362 231 c HA 0.325 4.895 4.570 -0.000 0.000 0.363 231 c C -0.725 173.386 174.090 0.035 0.000 1.220 231 c CA -1.091 55.251 56.329 0.022 0.000 2.379 231 c CB 0.743 43.249 42.510 -0.008 0.000 2.351 231 c HN 0.608 nan 8.230 nan 0.000 0.582 232 P HA -0.030 nan 4.420 nan 0.000 0.237 232 P C 0.326 177.652 177.300 0.044 0.000 1.178 232 P CA 1.290 64.417 63.100 0.045 0.000 0.766 232 P CB -0.124 31.591 31.700 0.025 0.000 0.876 233 D N -1.674 118.740 120.400 0.023 0.000 2.325 233 D HA -0.013 4.627 4.640 -0.000 0.000 0.225 233 D C 0.199 176.520 176.300 0.034 0.000 1.096 233 D CA -0.597 53.418 54.000 0.024 0.000 0.844 233 D CB -0.986 39.817 40.800 0.005 0.000 0.925 233 D HN -0.139 nan 8.370 nan 0.000 0.513 234 N N -0.098 118.629 118.700 0.045 0.000 2.815 234 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 234 N C -0.666 174.858 175.510 0.024 0.000 1.110 234 N CA 1.324 54.403 53.050 0.048 0.000 0.699 234 N CB -1.821 36.705 38.487 0.065 0.000 1.040 234 N HN 0.655 nan 8.380 nan 0.000 0.555 235 T N -2.964 111.595 114.554 0.009 0.000 2.888 235 T HA 0.780 5.129 4.350 -0.000 0.000 0.288 235 T C 0.089 174.777 174.700 -0.020 0.000 1.063 235 T CA -0.902 61.193 62.100 -0.009 0.000 1.010 235 T CB 2.525 71.386 68.868 -0.012 0.000 1.214 235 T HN 0.158 nan 8.240 nan 0.000 0.533 236 R N 0.174 120.653 120.500 -0.036 0.000 2.599 236 R HA 0.740 5.079 4.340 -0.000 0.000 0.295 236 R C -0.937 175.344 176.300 -0.031 0.000 0.963 236 R CA -0.888 55.186 56.100 -0.044 0.000 0.883 236 R CB 1.956 32.206 30.300 -0.083 0.000 1.171 236 R HN 0.533 nan 8.270 nan 0.000 0.450 237 K N 1.856 122.246 120.400 -0.018 0.000 2.443 237 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 237 K C -2.651 173.949 176.600 0.000 0.000 0.972 237 K CA -2.156 54.124 56.287 -0.012 0.000 0.833 237 K CB 2.019 34.513 32.500 -0.010 0.000 1.317 237 K HN 0.247 nan 8.250 nan 0.000 0.441 238 P HA -0.058 nan 4.420 nan 0.000 0.272 238 P C 0.875 178.201 177.300 0.044 0.000 1.230 238 P CA -0.493 62.617 63.100 0.017 0.000 0.788 238 P CB 0.474 32.183 31.700 0.016 0.000 0.949 239 V N -0.519 119.420 119.914 0.041 0.000 2.453 239 V HA -0.260 3.860 4.120 -0.000 0.000 0.252 239 V C 1.297 177.537 176.094 0.243 0.000 1.068 239 V CA 2.343 64.669 62.300 0.043 0.000 1.070 239 V CB -1.559 30.172 31.823 -0.153 0.000 0.664 239 V HN 0.592 nan 8.190 nan 0.000 0.461 240 D N -0.751 119.815 120.400 0.277 0.000 2.363 240 D HA -0.084 4.555 4.640 -0.000 0.000 0.226 240 D C 1.389 177.676 176.300 -0.022 0.000 1.020 240 D CA 0.245 54.441 54.000 0.328 0.000 0.892 240 D CB -0.150 40.791 40.800 0.234 0.000 0.900 240 D HN 0.417 nan 8.370 nan 0.000 0.531 241 K N 0.818 121.211 120.400 -0.013 0.000 2.410 241 K HA 0.064 4.383 4.320 -0.000 0.000 0.200 241 K C 1.334 177.842 176.600 -0.154 0.000 1.023 241 K CA -0.351 55.856 56.287 -0.133 0.000 1.149 241 K CB -0.313 32.153 32.500 -0.057 0.000 0.859 241 K HN 0.286 nan 8.250 nan 0.000 0.514 242 F N 0.772 120.723 119.950 0.002 0.000 2.225 242 F HA -0.186 4.341 4.527 -0.001 0.000 0.302 242 F C 1.756 177.522 175.800 -0.057 0.000 1.068 242 F CA 1.081 59.075 58.000 -0.010 0.000 1.327 242 F CB -0.510 38.490 39.000 0.000 0.000 1.043 242 F HN -0.146 nan 8.300 nan 0.000 0.506 243 K N 0.314 120.361 120.400 -0.588 0.000 2.283 243 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 243 K C 0.961 177.523 176.600 -0.062 0.000 1.048 243 K CA 1.506 57.580 56.287 -0.356 0.000 0.948 243 K CB -0.138 32.062 32.500 -0.500 0.000 0.742 243 K HN 0.378 nan 8.250 nan 0.000 0.458 244 D N -1.426 118.910 120.400 -0.107 0.000 2.398 244 D HA 0.035 4.675 4.640 -0.000 0.000 0.210 244 D C -0.452 175.782 176.300 -0.111 0.000 1.094 244 D CA 0.163 54.106 54.000 -0.096 0.000 0.839 244 D CB 0.660 41.404 40.800 -0.093 0.000 0.963 244 D HN 0.057 nan 8.370 nan 0.000 0.506 245 c N 3.111 121.673 118.600 -0.064 0.000 3.418 245 c HA 0.292 4.862 4.570 -0.000 0.000 0.238 245 c C -0.899 173.230 174.090 0.064 0.000 1.205 245 c CA -0.429 55.876 56.329 -0.040 0.000 1.376 245 c CB -0.976 41.541 42.510 0.012 0.000 1.826 245 c HN 0.386 nan 8.230 nan 0.000 0.513 246 H N 2.388 121.520 119.070 0.105 0.000 3.012 246 H HA 0.350 4.906 4.556 -0.000 0.000 0.367 246 H C -0.235 175.177 175.328 0.139 0.000 1.211 246 H CA -0.862 55.277 56.048 0.152 0.000 1.139 246 H CB 0.833 30.728 29.762 0.222 0.000 1.838 246 H HN 0.303 nan 8.280 nan 0.000 0.550 247 L N 0.577 121.987 121.223 0.311 0.000 2.240 247 L HA 0.285 4.624 4.340 -0.000 0.000 0.211 247 L C 0.903 177.945 176.870 0.286 0.000 1.106 247 L CA 1.273 56.250 54.840 0.229 0.000 0.793 247 L CB -0.191 41.987 42.059 0.198 0.000 0.927 247 L HN 0.791 nan 8.230 nan 0.000 0.446 248 A N -0.454 122.622 122.820 0.427 0.000 2.569 248 A HA 0.458 4.778 4.320 -0.000 0.000 0.292 248 A C -1.154 176.468 177.584 0.063 0.000 1.032 248 A CA -0.681 51.522 52.037 0.276 0.000 0.669 248 A CB 1.058 20.123 19.000 0.108 0.000 1.290 248 A HN 0.029 nan 8.150 nan 0.000 0.422 249 R N 0.824 121.283 120.500 -0.067 0.000 2.255 249 R HA 0.633 4.972 4.340 -0.000 0.000 0.326 249 R C -0.788 175.340 176.300 -0.287 0.000 0.986 249 R CA -0.158 55.764 56.100 -0.298 0.000 0.847 249 R CB 1.033 31.150 30.300 -0.305 0.000 1.111 249 R HN 1.242 nan 8.270 nan 0.000 0.452 250 V N 1.960 121.617 119.914 -0.428 0.000 2.864 250 V HA 0.686 4.805 4.120 -0.000 0.000 0.314 250 V C -2.690 173.216 176.094 -0.314 0.000 1.073 250 V CA -2.944 59.119 62.300 -0.395 0.000 0.956 250 V CB 1.736 33.256 31.823 -0.505 0.000 1.023 250 V HN 0.655 nan 8.190 nan 0.000 0.435 251 P HA 0.272 nan 4.420 nan 0.000 0.272 251 P C 0.046 177.517 177.300 0.286 0.000 1.223 251 P CA 0.032 63.192 63.100 0.100 0.000 0.784 251 P CB 0.541 32.306 31.700 0.108 0.000 0.923 252 S N 1.240 117.178 115.700 0.398 0.000 2.596 252 S HA 0.123 4.593 4.470 -0.000 0.000 0.260 252 S C 0.231 175.170 174.600 0.566 0.000 1.336 252 S CA -0.310 58.249 58.200 0.598 0.000 0.993 252 S CB -0.372 62.987 63.200 0.265 0.000 0.923 252 S HN 0.439 nan 8.310 nan 0.000 0.567 253 H N 0.000 119.351 119.070 0.468 0.000 2.745 253 H HA 0.509 5.065 4.556 -0.000 0.000 0.373 253 H C 0.372 175.882 175.328 0.303 0.000 1.226 253 H CA 0.019 56.284 56.048 0.362 0.000 1.435 253 H CB 0.533 30.501 29.762 0.343 0.000 1.461 253 H HN 0.899 nan 8.280 nan 0.000 0.616 254 A N 1.495 124.557 122.820 0.403 0.000 2.572 254 A HA 0.449 4.769 4.320 -0.000 0.000 0.295 254 A C -1.074 176.693 177.584 0.305 0.000 1.072 254 A CA -0.675 51.566 52.037 0.341 0.000 0.691 254 A CB 1.298 20.457 19.000 0.265 0.000 1.291 254 A HN 0.418 nan 8.150 nan 0.000 0.404 255 V N 1.706 121.817 119.914 0.329 0.000 2.465 255 V HA 0.512 4.632 4.120 -0.000 0.000 0.279 255 V C 0.312 176.494 176.094 0.145 0.000 1.045 255 V CA -0.116 62.345 62.300 0.268 0.000 0.938 255 V CB 1.008 33.061 31.823 0.383 0.000 0.986 255 V HN 1.085 nan 8.190 nan 0.000 0.467 256 V N 2.260 122.200 119.914 0.044 0.000 2.919 256 V HA 1.096 5.216 4.120 -0.000 0.000 0.316 256 V C -0.138 175.932 176.094 -0.040 0.000 1.077 256 V CA -0.539 61.772 62.300 0.018 0.000 0.977 256 V CB 1.640 33.471 31.823 0.015 0.000 1.039 256 V HN 1.176 nan 8.190 nan 0.000 0.441 257 A N 2.012 124.823 122.820 -0.015 0.000 2.602 257 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 257 A C -0.359 177.220 177.584 -0.008 0.000 1.114 257 A CA -1.172 50.847 52.037 -0.030 0.000 0.683 257 A CB 1.252 20.247 19.000 -0.008 0.000 1.281 257 A HN 0.914 nan 8.150 nan 0.000 0.416 258 R N 0.306 120.800 120.500 -0.010 0.000 2.583 258 R HA 0.118 4.458 4.340 -0.000 0.000 0.274 258 R C 0.966 177.273 176.300 0.010 0.000 0.998 258 R CA 0.588 56.690 56.100 0.003 0.000 1.081 258 R CB 0.459 30.759 30.300 0.000 0.000 0.940 258 R HN 0.711 nan 8.270 nan 0.000 0.413 259 S N 1.400 117.108 115.700 0.013 0.000 2.453 259 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 259 S C 0.234 174.840 174.600 0.010 0.000 1.005 259 S CA 0.412 58.620 58.200 0.013 0.000 0.949 259 S CB 0.464 63.672 63.200 0.012 0.000 0.774 259 S HN 0.320 nan 8.310 nan 0.000 0.510 260 V N 1.970 121.888 119.914 0.007 0.000 2.483 260 V HA 0.407 4.527 4.120 -0.000 0.000 0.297 260 V C -0.123 175.974 176.094 0.005 0.000 1.027 260 V CA -0.959 61.344 62.300 0.005 0.000 0.855 260 V CB 1.046 32.870 31.823 0.002 0.000 0.995 260 V HN 0.471 nan 8.190 nan 0.000 0.424 261 N N 2.711 121.415 118.700 0.006 0.000 2.776 261 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 261 N C 1.374 176.888 175.510 0.007 0.000 1.111 261 N CA 0.665 53.718 53.050 0.006 0.000 0.711 261 N CB -0.572 37.917 38.487 0.003 0.000 1.065 261 N HN 0.996 nan 8.380 nan 0.000 0.556 262 G N 0.183 108.990 108.800 0.010 0.000 2.484 262 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 262 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 262 G C 0.678 175.589 174.900 0.018 0.000 1.130 262 G CA 1.047 46.153 45.100 0.010 0.000 0.784 262 G HN 0.464 nan 8.290 nan 0.000 0.543 263 K N -0.753 119.663 120.400 0.026 0.000 3.230 263 K HA -0.210 4.110 4.320 -0.000 0.000 0.285 263 K C 1.353 177.992 176.600 0.065 0.000 1.196 263 K CA 0.743 57.053 56.287 0.038 0.000 0.838 263 K CB -1.001 31.516 32.500 0.028 0.000 1.262 263 K HN 0.444 nan 8.250 nan 0.000 0.492 264 E N 0.997 121.237 120.200 0.067 0.000 2.065 264 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 264 E C 1.320 178.013 176.600 0.154 0.000 1.016 264 E CA 1.938 58.398 56.400 0.100 0.000 0.818 264 E CB -0.103 29.639 29.700 0.070 0.000 0.749 264 E HN 0.372 nan 8.360 nan 0.000 0.453 265 D N 0.372 120.848 120.400 0.126 0.000 2.133 265 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 265 D C 1.912 178.321 176.300 0.181 0.000 0.997 265 D CA 1.730 55.828 54.000 0.163 0.000 0.840 265 D CB -0.223 40.640 40.800 0.106 0.000 0.947 265 D HN 0.279 nan 8.370 nan 0.000 0.452 266 A N 0.745 123.636 122.820 0.118 0.000 1.929 266 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 266 A C 2.358 179.999 177.584 0.095 0.000 1.176 266 A CA 0.587 52.674 52.037 0.084 0.000 0.628 266 A CB -0.550 18.480 19.000 0.049 0.000 0.816 266 A HN 0.128 nan 8.150 nan 0.000 0.444 267 I N -1.550 119.102 120.570 0.138 0.000 2.113 267 I HA -0.298 3.872 4.170 -0.000 0.000 0.238 267 I C 2.518 178.740 176.117 0.175 0.000 1.070 267 I CA 1.615 63.019 61.300 0.173 0.000 1.332 267 I CB -0.369 37.749 38.000 0.197 0.000 1.044 267 I HN 0.732 nan 8.210 nan 0.000 0.402 268 W N 2.227 123.559 121.300 0.052 0.000 2.305 268 W HA -0.346 4.313 4.660 -0.000 0.000 0.308 268 W C 2.254 178.794 176.519 0.034 0.000 1.226 268 W CA 2.212 59.579 57.345 0.036 0.000 1.253 268 W CB -0.379 29.106 29.460 0.041 0.000 1.146 268 W HN 0.259 nan 8.180 nan 0.000 0.507 269 N N 0.966 119.585 118.700 -0.135 0.000 2.188 269 N HA -0.213 4.526 4.740 -0.000 0.000 0.184 269 N C 1.854 177.220 175.510 -0.240 0.000 1.018 269 N CA 1.812 54.726 53.050 -0.226 0.000 0.858 269 N CB -0.753 37.716 38.487 -0.030 0.000 0.989 269 N HN 0.171 nan 8.380 nan 0.000 0.426 270 L N 0.427 121.564 121.223 -0.142 0.000 2.017 270 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 270 L C 1.869 178.672 176.870 -0.112 0.000 1.073 270 L CA 1.541 56.325 54.840 -0.094 0.000 0.745 270 L CB -0.761 41.280 42.059 -0.029 0.000 0.894 270 L HN 0.259 nan 8.230 nan 0.000 0.432 271 L N -0.680 120.400 121.223 -0.238 0.000 2.017 271 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 271 L C 2.848 179.477 176.870 -0.403 0.000 1.073 271 L CA 1.538 56.142 54.840 -0.393 0.000 0.745 271 L CB -0.659 40.985 42.059 -0.692 0.000 0.894 271 L HN 0.314 nan 8.230 nan 0.000 0.432 272 R N 0.016 120.081 120.500 -0.725 0.000 2.105 272 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 272 R C 2.291 178.441 176.300 -0.250 0.000 1.135 272 R CA 1.659 57.410 56.100 -0.582 0.000 0.967 272 R CB -0.049 29.790 30.300 -0.769 0.000 0.861 272 R HN 0.520 nan 8.270 nan 0.000 0.442 273 Q N -0.850 118.828 119.800 -0.203 0.000 2.096 273 Q HA -0.035 4.305 4.340 -0.000 0.000 0.197 273 Q C 2.117 178.094 176.000 -0.038 0.000 0.964 273 Q CA 1.177 56.918 55.803 -0.103 0.000 0.838 273 Q CB -0.015 28.674 28.738 -0.082 0.000 0.906 273 Q HN 0.358 nan 8.270 nan 0.000 0.444 274 A N 1.870 124.728 122.820 0.063 0.000 1.933 274 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 274 A C 2.114 179.754 177.584 0.094 0.000 1.175 274 A CA 1.719 53.912 52.037 0.260 0.000 0.628 274 A CB -0.610 18.635 19.000 0.409 0.000 0.814 274 A HN 0.471 nan 8.150 nan 0.000 0.444 275 Q N -0.629 119.183 119.800 0.020 0.000 2.119 275 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 275 Q C 1.685 177.676 176.000 -0.015 0.000 0.972 275 Q CA 1.852 57.670 55.803 0.025 0.000 0.847 275 Q CB -0.216 28.612 28.738 0.151 0.000 0.903 275 Q HN 0.594 nan 8.270 nan 0.000 0.433 276 E N 0.372 120.538 120.200 -0.058 0.000 2.106 276 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 276 E C 1.807 178.308 176.600 -0.164 0.000 0.984 276 E CA 1.251 57.599 56.400 -0.087 0.000 0.806 276 E CB 0.295 29.944 29.700 -0.086 0.000 0.750 276 E HN 0.290 nan 8.360 nan 0.000 0.458 277 K N -0.839 119.386 120.400 -0.291 0.000 2.166 277 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 277 K C 0.778 176.962 176.600 -0.693 0.000 1.052 277 K CA 0.676 56.595 56.287 -0.614 0.000 0.969 277 K CB 0.249 32.106 32.500 -1.072 0.000 0.761 277 K HN 0.168 nan 8.250 nan 0.000 0.459 278 F N 0.780 120.734 119.950 0.007 0.000 2.683 278 F HA 0.290 4.816 4.527 -0.000 0.000 0.306 278 F C 1.387 177.100 175.800 -0.144 0.000 1.102 278 F CA -0.907 57.078 58.000 -0.024 0.000 1.244 278 F CB -0.163 38.900 39.000 0.104 0.000 1.029 278 F HN -0.100 nan 8.300 nan 0.000 0.545 279 G N 0.588 109.402 108.800 0.024 0.000 2.466 279 G HA2 0.007 3.967 3.960 -0.000 0.000 0.279 279 G HA3 0.007 3.967 3.960 -0.000 0.000 0.279 279 G C -0.118 174.830 174.900 0.080 0.000 1.410 279 G CA -0.661 44.484 45.100 0.074 0.000 1.065 279 G HN 0.257 nan 8.290 nan 0.000 0.547 280 K N 0.102 120.561 120.400 0.097 0.000 2.436 280 K HA 0.073 4.393 4.320 -0.000 0.000 0.282 280 K C -0.395 176.211 176.600 0.009 0.000 1.044 280 K CA 0.519 56.828 56.287 0.037 0.000 1.028 280 K CB 0.148 32.644 32.500 -0.007 0.000 0.919 280 K HN 0.432 nan 8.250 nan 0.000 0.474 281 D N 2.884 123.287 120.400 0.004 0.000 2.837 281 D HA -0.156 4.484 4.640 -0.000 0.000 0.230 281 D C 0.072 176.374 176.300 0.003 0.000 1.152 281 D CA 0.717 54.717 54.000 0.001 0.000 0.736 281 D CB -0.314 40.482 40.800 -0.007 0.000 1.084 281 D HN 0.617 nan 8.370 nan 0.000 0.429 282 K N -0.481 119.925 120.400 0.010 0.000 2.276 282 K HA 0.142 4.461 4.320 -0.000 0.000 0.198 282 K C 0.890 177.495 176.600 0.010 0.000 1.052 282 K CA 0.503 56.787 56.287 -0.005 0.000 0.984 282 K CB 0.668 33.154 32.500 -0.025 0.000 0.836 282 K HN 0.208 nan 8.250 nan 0.000 0.490 283 S N 0.460 116.199 115.700 0.065 0.000 2.536 283 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 283 S C -2.488 172.179 174.600 0.111 0.000 1.134 283 S CA -1.184 57.086 58.200 0.116 0.000 0.897 283 S CB 1.772 65.139 63.200 0.277 0.000 1.094 283 S HN -0.126 nan 8.310 nan 0.000 0.473 284 P HA 0.176 nan 4.420 nan 0.000 0.245 284 P C 0.526 177.883 177.300 0.095 0.000 1.206 284 P CA 0.218 63.361 63.100 0.072 0.000 0.781 284 P CB 0.245 31.979 31.700 0.056 0.000 0.994 285 K N -1.050 119.443 120.400 0.155 0.000 2.244 285 K HA 0.171 4.490 4.320 -0.000 0.000 0.200 285 K C 0.451 177.189 176.600 0.230 0.000 1.052 285 K CA 0.470 56.864 56.287 0.179 0.000 0.980 285 K CB 0.249 32.873 32.500 0.206 0.000 0.838 285 K HN 0.182 nan 8.250 nan 0.000 0.481 286 F N 1.225 121.212 119.950 0.063 0.000 2.628 286 F HA 0.267 4.794 4.527 -0.000 0.000 0.309 286 F C -1.885 173.904 175.800 -0.018 0.000 1.108 286 F CA -0.869 57.080 58.000 -0.086 0.000 0.971 286 F CB 1.759 40.496 39.000 -0.439 0.000 1.279 286 F HN -0.238 nan 8.300 nan 0.000 0.441 287 Q N 5.356 124.571 119.800 -0.975 0.000 2.325 287 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 287 Q C 0.115 175.364 176.000 -1.252 0.000 1.020 287 Q CA -0.619 54.743 55.803 -0.735 0.000 0.785 287 Q CB 2.116 30.634 28.738 -0.366 0.000 1.259 287 Q HN 0.769 nan 8.270 nan 0.000 0.452 288 L N 1.663 122.300 121.223 -0.977 0.000 2.156 288 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 288 L C 0.215 176.594 176.870 -0.818 0.000 1.095 288 L CA 1.731 55.947 54.840 -1.041 0.000 0.770 288 L CB 0.098 41.483 42.059 -1.123 0.000 0.914 288 L HN 0.690 nan 8.230 nan 0.000 0.439 289 F N -0.379 119.358 119.950 -0.356 0.000 2.819 289 F HA 0.533 5.059 4.527 -0.000 0.000 0.294 289 F C 0.976 176.668 175.800 -0.180 0.000 1.166 289 F CA -0.453 57.413 58.000 -0.222 0.000 1.374 289 F CB -0.292 38.579 39.000 -0.215 0.000 0.956 289 F HN 0.002 nan 8.300 nan 0.000 0.509 290 G N -0.677 108.055 108.800 -0.113 0.000 2.638 290 G HA2 0.575 4.535 3.960 -0.000 0.000 0.302 290 G HA3 0.575 4.535 3.960 -0.000 0.000 0.302 290 G C -1.097 173.740 174.900 -0.106 0.000 1.365 290 G CA -0.570 44.469 45.100 -0.101 0.000 0.987 290 G HN 0.019 nan 8.290 nan 0.000 0.495 291 S N 1.324 117.000 115.700 -0.039 0.000 2.566 291 S HA 0.759 5.229 4.470 -0.000 0.000 0.298 291 S C -2.428 172.170 174.600 -0.003 0.000 1.083 291 S CA -0.905 57.290 58.200 -0.010 0.000 0.978 291 S CB 2.075 65.291 63.200 0.027 0.000 1.073 291 S HN 0.597 nan 8.310 nan 0.000 0.491 292 P HA 0.212 nan 4.420 nan 0.000 0.272 292 P C -0.455 176.858 177.300 0.022 0.000 1.240 292 P CA -0.475 62.636 63.100 0.018 0.000 0.791 292 P CB 0.252 31.970 31.700 0.031 0.000 0.978 293 S N 0.267 115.979 115.700 0.020 0.000 2.555 293 S HA 0.351 4.820 4.470 -0.000 0.000 0.293 293 S C 1.238 175.854 174.600 0.026 0.000 1.248 293 S CA 1.070 59.283 58.200 0.022 0.000 1.096 293 S CB -1.634 61.577 63.200 0.019 0.000 0.881 293 S HN 0.880 nan 8.310 nan 0.000 0.498 294 G N 3.666 112.485 108.800 0.031 0.000 2.134 294 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.209 294 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.209 294 G C -0.334 174.591 174.900 0.042 0.000 0.993 294 G CA -0.295 44.826 45.100 0.034 0.000 0.669 294 G HN 0.645 nan 8.290 nan 0.000 0.519 295 Q N -0.508 119.320 119.800 0.047 0.000 2.462 295 Q HA 0.657 4.997 4.340 -0.000 0.000 0.285 295 Q C -0.659 175.377 176.000 0.060 0.000 1.035 295 Q CA -0.662 55.176 55.803 0.059 0.000 0.799 295 Q CB 2.433 31.205 28.738 0.056 0.000 1.452 295 Q HN 0.444 nan 8.270 nan 0.000 0.404 296 K N 0.543 120.988 120.400 0.075 0.000 2.568 296 K HA 0.300 4.620 4.320 -0.000 0.000 0.273 296 K C -1.032 175.618 176.600 0.083 0.000 0.951 296 K CA -0.753 55.574 56.287 0.067 0.000 0.854 296 K CB 1.449 33.983 32.500 0.057 0.000 1.424 296 K HN 0.522 nan 8.250 nan 0.000 0.427 297 D N 0.692 121.143 120.400 0.085 0.000 2.751 297 D HA -0.163 4.477 4.640 -0.000 0.000 0.233 297 D C -0.343 176.032 176.300 0.126 0.000 1.149 297 D CA 0.642 54.713 54.000 0.118 0.000 0.682 297 D CB -0.839 40.034 40.800 0.122 0.000 1.068 297 D HN 0.227 nan 8.370 nan 0.000 0.429 298 L N 0.561 121.847 121.223 0.105 0.000 2.500 298 L HA 0.080 4.419 4.340 -0.000 0.000 0.272 298 L C 1.926 178.825 176.870 0.050 0.000 1.149 298 L CA 0.592 55.484 54.840 0.087 0.000 0.897 298 L CB -0.359 41.746 42.059 0.077 0.000 1.178 298 L HN 0.342 nan 8.230 nan 0.000 0.473 299 L N 1.688 122.902 121.223 -0.015 0.000 3.417 299 L HA -0.366 3.974 4.340 -0.000 0.000 0.368 299 L C -0.126 176.406 176.870 -0.563 0.000 0.810 299 L CA 1.444 56.115 54.840 -0.281 0.000 3.108 299 L CB -1.147 40.668 42.059 -0.406 0.000 0.687 299 L HN 0.407 nan 8.230 nan 0.000 0.756 300 F N -1.078 118.955 119.950 0.138 0.000 2.629 300 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 300 F C 0.438 176.377 175.800 0.231 0.000 1.081 300 F CA -1.008 57.141 58.000 0.247 0.000 0.954 300 F CB 0.798 39.971 39.000 0.288 0.000 1.337 300 F HN -0.289 nan 8.300 nan 0.000 0.474 301 K N 2.165 122.826 120.400 0.436 0.000 2.382 301 K HA 0.035 4.355 4.320 -0.000 0.000 0.286 301 K C -0.804 175.889 176.600 0.155 0.000 1.062 301 K CA 0.095 56.520 56.287 0.230 0.000 1.000 301 K CB -0.070 32.526 32.500 0.159 0.000 0.954 301 K HN 0.535 nan 8.250 nan 0.000 0.470 302 D N 1.500 121.962 120.400 0.103 0.000 2.478 302 D HA -0.077 4.563 4.640 -0.000 0.000 0.234 302 D C 0.573 176.850 176.300 -0.038 0.000 1.154 302 D CA 0.667 54.704 54.000 0.061 0.000 0.874 302 D CB 0.402 41.217 40.800 0.026 0.000 1.198 302 D HN 0.519 nan 8.370 nan 0.000 0.455 303 S N -1.367 114.309 115.700 -0.039 0.000 3.257 303 S HA -0.229 4.240 4.470 -0.000 0.000 0.300 303 S C 0.485 174.923 174.600 -0.269 0.000 1.275 303 S CA 0.826 58.951 58.200 -0.125 0.000 1.023 303 S CB -1.344 61.788 63.200 -0.115 0.000 1.180 303 S HN 0.792 nan 8.310 nan 0.000 0.660 304 A N 0.708 123.252 122.820 -0.459 0.000 2.327 304 A HA 0.652 4.972 4.320 -0.000 0.000 0.255 304 A C 1.331 178.233 177.584 -1.137 0.000 1.099 304 A CA 0.299 51.901 52.037 -0.724 0.000 0.801 304 A CB 0.100 18.530 19.000 -0.949 0.000 1.062 304 A HN 0.905 nan 8.150 nan 0.000 0.496 305 I N -3.132 116.884 120.570 -0.923 0.000 4.181 305 I HA 0.581 4.751 4.170 -0.000 0.000 0.331 305 I C 0.710 176.513 176.117 -0.523 0.000 1.312 305 I CA 0.398 61.329 61.300 -0.614 0.000 1.146 305 I CB 0.092 37.902 38.000 -0.316 0.000 1.074 305 I HN 0.848 nan 8.210 nan 0.000 0.402 306 G N 1.025 109.337 108.800 -0.813 0.000 2.404 306 G HA2 0.335 4.295 3.960 -0.000 0.000 0.253 306 G HA3 0.335 4.295 3.960 -0.000 0.000 0.253 306 G C -1.837 172.566 174.900 -0.829 0.000 1.253 306 G CA -0.725 44.080 45.100 -0.491 0.000 0.917 306 G HN 0.053 nan 8.290 nan 0.000 0.480 307 F N 0.155 120.171 119.950 0.111 0.000 2.599 307 F HA 0.792 5.319 4.527 -0.000 0.000 0.311 307 F C 0.342 176.307 175.800 0.274 0.000 1.076 307 F CA -0.703 57.417 58.000 0.200 0.000 0.937 307 F CB 2.652 41.848 39.000 0.326 0.000 1.282 307 F HN 0.532 nan 8.300 nan 0.000 0.460 308 S N 2.028 117.972 115.700 0.406 0.000 2.519 308 S HA 0.494 4.964 4.470 -0.000 0.000 0.309 308 S C -0.693 173.976 174.600 0.115 0.000 1.100 308 S CA -0.757 57.585 58.200 0.237 0.000 1.059 308 S CB 0.961 64.221 63.200 0.100 0.000 1.008 308 S HN 0.695 nan 8.310 nan 0.000 0.478 309 R N 3.247 123.624 120.500 -0.204 0.000 2.489 309 R HA 0.251 4.591 4.340 -0.000 0.000 0.287 309 R C -0.630 175.537 176.300 -0.221 0.000 1.053 309 R CA -0.165 55.636 56.100 -0.499 0.000 1.036 309 R CB 0.565 30.185 30.300 -1.133 0.000 0.966 309 R HN 0.584 nan 8.270 nan 0.000 0.432 310 V N 7.903 127.737 119.914 -0.134 0.000 2.508 310 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 310 V C -1.446 174.594 176.094 -0.090 0.000 1.041 310 V CA -1.257 61.009 62.300 -0.057 0.000 1.016 310 V CB 0.973 32.798 31.823 0.003 0.000 0.984 310 V HN 0.820 nan 8.190 nan 0.000 0.478 311 P HA -0.002 nan 4.420 nan 0.000 0.271 311 P C -2.616 174.652 177.300 -0.053 0.000 1.197 311 P CA -0.711 62.352 63.100 -0.062 0.000 0.777 311 P CB -0.515 31.167 31.700 -0.030 0.000 0.827 312 P HA 0.129 nan 4.420 nan 0.000 0.265 312 P C 0.109 177.399 177.300 -0.018 0.000 1.193 312 P CA 0.566 63.644 63.100 -0.037 0.000 0.765 312 P CB 0.349 32.029 31.700 -0.033 0.000 0.823 313 R N 3.373 123.866 120.500 -0.011 0.000 2.725 313 R HA 0.484 4.824 4.340 -0.000 0.000 0.277 313 R C -0.433 175.868 176.300 0.001 0.000 0.987 313 R CA -0.597 55.503 56.100 -0.001 0.000 0.901 313 R CB 1.102 31.405 30.300 0.006 0.000 1.207 313 R HN 0.408 nan 8.270 nan 0.000 0.463 314 I N -1.342 119.230 120.570 0.004 0.000 4.547 314 I HA 0.247 4.417 4.170 -0.000 0.000 0.303 314 I C 0.140 176.260 176.117 0.006 0.000 1.188 314 I CA -0.125 61.177 61.300 0.005 0.000 1.320 314 I CB 0.046 38.048 38.000 0.003 0.000 1.495 314 I HN 0.527 nan 8.210 nan 0.000 0.462 315 D N 3.604 124.008 120.400 0.007 0.000 2.338 315 D HA 0.379 5.019 4.640 -0.000 0.000 0.255 315 D C -0.447 175.859 176.300 0.011 0.000 1.237 315 D CA 0.549 54.554 54.000 0.008 0.000 0.883 315 D CB 0.939 41.744 40.800 0.009 0.000 1.087 315 D HN 0.446 nan 8.370 nan 0.000 0.485 316 S N 0.000 115.706 115.700 0.010 0.000 2.498 316 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 316 S CA 0.000 58.207 58.200 0.012 0.000 1.107 316 S CB 0.000 63.208 63.200 0.014 0.000 0.593 316 S HN 0.000 nan 8.310 nan 0.000 0.517