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_B 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 1.689 122.185 120.500 -0.006 0.000 2.700 4 R HA 0.498 4.839 4.340 0.000 0.000 0.253 4 R C 0.133 176.429 176.300 -0.007 0.000 1.091 4 R CA -0.579 55.517 56.100 -0.007 0.000 1.104 4 R CB 1.007 31.300 30.300 -0.010 0.000 1.202 4 R HN 0.594 nan 8.270 nan 0.000 0.532 5 R N 0.192 120.688 120.500 -0.007 0.000 2.297 5 R HA 0.040 4.380 4.340 0.000 0.000 0.197 5 R C 0.789 177.086 176.300 -0.005 0.000 0.943 5 R CA 0.473 56.571 56.100 -0.004 0.000 1.038 5 R CB 0.121 30.420 30.300 -0.003 0.000 0.957 5 R HN 0.775 nan 8.270 nan 0.000 0.484 6 S N -0.272 115.422 115.700 -0.010 0.000 2.641 6 S HA 0.176 4.646 4.470 0.000 0.000 0.261 6 S C 0.518 175.112 174.600 -0.009 0.000 1.257 6 S CA -0.864 57.326 58.200 -0.015 0.000 0.983 6 S CB 1.130 64.312 63.200 -0.030 0.000 0.990 6 S HN -0.112 nan 8.310 nan 0.000 0.572 7 V N 2.312 122.220 119.914 -0.010 0.000 2.488 7 V HA 0.272 4.392 4.120 0.000 0.000 0.277 7 V C 0.190 176.299 176.094 0.024 0.000 1.046 7 V CA -0.095 62.215 62.300 0.017 0.000 0.986 7 V CB 0.630 32.485 31.823 0.053 0.000 0.989 7 V HN 0.806 nan 8.190 nan 0.000 0.475 8 Q N 4.482 124.301 119.800 0.032 0.000 2.348 8 Q HA 0.283 4.623 4.340 0.000 0.000 0.265 8 Q C -0.975 175.067 176.000 0.071 0.000 0.998 8 Q CA -0.364 55.466 55.803 0.045 0.000 0.831 8 Q CB 2.366 31.111 28.738 0.012 0.000 1.251 8 Q HN 0.779 nan 8.270 nan 0.000 0.456 9 W N 2.789 124.056 121.300 -0.055 0.000 2.449 9 W HA 0.355 5.015 4.660 0.000 0.000 0.331 9 W C -0.845 175.659 176.519 -0.026 0.000 1.119 9 W CA -0.799 56.534 57.345 -0.020 0.000 1.240 9 W CB 1.698 31.169 29.460 0.018 0.000 1.251 9 W HN 0.547 nan 8.180 nan 0.000 0.576 10 c N 4.860 123.381 118.600 -0.133 0.000 2.273 10 c HA 0.736 5.307 4.570 0.000 0.000 0.328 10 c C 0.277 174.425 174.090 0.097 0.000 1.275 10 c CA -0.244 56.057 56.329 -0.047 0.000 1.704 10 c CB -0.676 41.724 42.510 -0.183 0.000 2.326 10 c HN 0.560 nan 8.230 nan 0.000 0.517 11 A N 4.297 127.157 122.820 0.067 0.000 2.292 11 A HA 0.553 4.873 4.320 0.000 0.000 0.319 11 A C 0.630 178.206 177.584 -0.014 0.000 1.206 11 A CA -0.270 51.789 52.037 0.036 0.000 0.835 11 A CB 0.869 19.854 19.000 -0.025 0.000 1.164 11 A HN 1.623 nan 8.150 nan 0.000 0.505 12 V N 0.494 120.399 119.914 -0.016 0.000 3.633 12 V HA 0.421 4.541 4.120 0.000 0.000 0.283 12 V C 0.352 176.419 176.094 -0.046 0.000 1.305 12 V CA 0.863 63.142 62.300 -0.035 0.000 1.153 12 V CB -1.615 30.190 31.823 -0.030 0.000 0.950 12 V HN 1.418 nan 8.190 nan 0.000 0.432 13 S N -1.773 113.900 115.700 -0.046 0.000 2.578 13 S HA 0.358 4.828 4.470 0.000 0.000 0.272 13 S C 0.239 174.806 174.600 -0.054 0.000 1.145 13 S CA 0.138 58.307 58.200 -0.052 0.000 0.835 13 S CB 1.729 64.895 63.200 -0.057 0.000 1.104 13 S HN 0.212 nan 8.310 nan 0.000 0.458 14 Q N 1.451 121.225 119.800 -0.043 0.000 2.077 14 Q HA 0.035 4.376 4.340 0.000 0.000 0.206 14 Q C -1.153 174.819 176.000 -0.047 0.000 0.989 14 Q CA 2.909 58.689 55.803 -0.038 0.000 0.853 14 Q CB -1.696 27.035 28.738 -0.011 0.000 0.907 14 Q HN 0.650 nan 8.270 nan 0.000 0.418 15 P HA -0.148 nan 4.420 nan 0.000 0.216 15 P C 0.655 177.930 177.300 -0.043 0.000 1.150 15 P CA 1.609 64.695 63.100 -0.023 0.000 0.837 15 P CB -0.066 31.629 31.700 -0.008 0.000 0.786 16 E N -0.462 119.706 120.200 -0.052 0.000 2.031 16 E HA -0.179 4.171 4.350 0.000 0.000 0.193 16 E C 2.123 178.640 176.600 -0.138 0.000 0.994 16 E CA 1.274 57.637 56.400 -0.062 0.000 0.800 16 E CB -0.615 29.064 29.700 -0.035 0.000 0.752 16 E HN 0.110 nan 8.360 nan 0.000 0.447 17 A N 0.945 123.637 122.820 -0.213 0.000 1.927 17 A HA -0.246 4.074 4.320 0.000 0.000 0.220 17 A C 2.394 179.550 177.584 -0.714 0.000 1.185 17 A CA 2.272 54.011 52.037 -0.497 0.000 0.639 17 A CB -1.044 17.682 19.000 -0.457 0.000 0.820 17 A HN 0.222 nan 8.150 nan 0.000 0.451 18 T N -0.686 113.683 114.554 -0.308 0.000 2.746 18 T HA -0.138 4.212 4.350 0.000 0.000 0.267 18 T C 1.961 176.647 174.700 -0.025 0.000 1.039 18 T CA 1.723 63.775 62.100 -0.081 0.000 1.142 18 T CB -0.163 68.724 68.868 0.032 0.000 0.866 18 T HN 0.679 nan 8.240 nan 0.000 0.444 19 K N 0.123 120.505 120.400 -0.030 0.000 2.097 19 K HA -0.055 4.265 4.320 0.000 0.000 0.205 19 K C 2.574 179.217 176.600 0.072 0.000 1.050 19 K CA 1.087 57.412 56.287 0.063 0.000 0.938 19 K CB -0.467 32.069 32.500 0.059 0.000 0.718 19 K HN 0.345 nan 8.250 nan 0.000 0.442 20 c N 0.483 119.067 118.600 -0.028 0.000 2.457 20 c HA 0.022 4.592 4.570 0.000 0.000 0.278 20 c C 2.236 176.354 174.090 0.046 0.000 1.309 20 c CA 0.017 56.369 56.329 0.037 0.000 1.735 20 c CB -1.210 41.264 42.510 -0.060 0.000 1.992 20 c HN 0.523 nan 8.230 nan 0.000 0.493 21 F N 1.245 121.200 119.950 0.008 0.000 2.126 21 F HA -0.120 4.407 4.527 0.000 0.000 0.299 21 F C 2.572 178.307 175.800 -0.108 0.000 1.096 21 F CA 1.821 59.794 58.000 -0.046 0.000 1.255 21 F CB -1.405 37.575 39.000 -0.033 0.000 0.997 21 F HN 0.372 nan 8.300 nan 0.000 0.479 22 Q N -0.991 118.843 119.800 0.056 0.000 2.119 22 Q HA -0.239 4.101 4.340 0.000 0.000 0.201 22 Q C 2.245 177.919 176.000 -0.543 0.000 0.972 22 Q CA 1.591 57.283 55.803 -0.186 0.000 0.847 22 Q CB -0.464 28.199 28.738 -0.124 0.000 0.903 22 Q HN 0.485 nan 8.270 nan 0.000 0.433 23 W N 1.701 122.565 121.300 -0.726 0.000 2.358 23 W HA -0.204 4.456 4.660 0.000 0.000 0.303 23 W C 2.044 178.278 176.519 -0.475 0.000 1.208 23 W CA 1.834 58.680 57.345 -0.832 0.000 1.274 23 W CB -0.734 28.508 29.460 -0.364 0.000 1.138 23 W HN 0.290 nan 8.180 nan 0.000 0.515 24 Q N 0.192 119.873 119.800 -0.198 0.000 2.061 24 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 24 Q C 2.386 178.287 176.000 -0.165 0.000 0.984 24 Q CA 2.209 57.885 55.803 -0.211 0.000 0.846 24 Q CB -0.357 28.326 28.738 -0.092 0.000 0.902 24 Q HN 0.253 nan 8.270 nan 0.000 0.421 25 R N -0.039 120.372 120.500 -0.149 0.000 2.105 25 R HA -0.099 4.241 4.340 0.000 0.000 0.239 25 R C 2.059 178.280 176.300 -0.130 0.000 1.135 25 R CA 1.438 57.463 56.100 -0.125 0.000 0.967 25 R CB -0.230 30.003 30.300 -0.112 0.000 0.861 25 R HN 0.418 nan 8.270 nan 0.000 0.442 26 N N -0.019 118.538 118.700 -0.238 0.000 2.250 26 N HA -0.055 4.685 4.740 0.000 0.000 0.181 26 N C 1.758 177.299 175.510 0.052 0.000 1.017 26 N CA 0.945 53.882 53.050 -0.188 0.000 0.866 26 N CB 0.030 38.131 38.487 -0.644 0.000 0.985 26 N HN 0.132 nan 8.380 nan 0.000 0.429 27 M N 0.723 120.331 119.600 0.014 0.000 2.213 27 M HA -0.080 4.400 4.480 0.000 0.000 0.263 27 M C 2.134 178.467 176.300 0.056 0.000 1.062 27 M CA 1.018 56.389 55.300 0.119 0.000 1.105 27 M CB -0.829 31.754 32.600 -0.029 0.000 1.385 27 M HN 0.118 nan 8.290 nan 0.000 0.417 28 R N 0.241 120.737 120.500 -0.006 0.000 2.073 28 R HA -0.092 4.248 4.340 0.000 0.000 0.229 28 R C 2.362 178.673 176.300 0.017 0.000 1.120 28 R CA 1.203 57.297 56.100 -0.010 0.000 0.967 28 R CB -0.178 30.099 30.300 -0.038 0.000 0.862 28 R HN 0.240 nan 8.270 nan 0.000 0.436 29 R N 0.628 121.147 120.500 0.031 0.000 2.159 29 R HA -0.079 4.261 4.340 0.000 0.000 0.237 29 R C 1.291 177.634 176.300 0.070 0.000 1.131 29 R CA 1.694 57.822 56.100 0.047 0.000 0.982 29 R CB 0.076 30.410 30.300 0.056 0.000 0.868 29 R HN 0.334 nan 8.270 nan 0.000 0.453 30 V N -2.969 117.006 119.914 0.103 0.000 3.214 30 V HA 0.393 4.513 4.120 0.000 0.000 0.330 30 V C 0.031 176.154 176.094 0.049 0.000 1.403 30 V CA -0.359 61.991 62.300 0.082 0.000 1.143 30 V CB -0.076 31.808 31.823 0.103 0.000 1.098 30 V HN 0.233 nan 8.190 nan 0.000 0.463 31 R N 0.287 120.811 120.500 0.040 0.000 3.651 31 R HA -0.132 4.208 4.340 0.000 0.000 0.292 31 R C 0.811 177.123 176.300 0.020 0.000 1.161 31 R CA 1.008 57.120 56.100 0.021 0.000 0.787 31 R CB -1.842 28.465 30.300 0.012 0.000 1.249 31 R HN 0.939 nan 8.270 nan 0.000 0.476 32 G N -0.298 108.524 108.800 0.035 0.000 2.537 32 G HA2 0.626 4.586 3.960 0.000 0.000 0.297 32 G HA3 0.626 4.586 3.960 0.000 0.000 0.297 32 G C -2.327 172.579 174.900 0.010 0.000 1.310 32 G CA -1.235 43.885 45.100 0.032 0.000 1.027 32 G HN -0.033 nan 8.290 nan 0.000 0.505 33 P HA 0.216 nan 4.420 nan 0.000 0.268 33 P C -2.362 174.895 177.300 -0.071 0.000 1.205 33 P CA -0.719 62.365 63.100 -0.025 0.000 0.771 33 P CB 0.578 32.266 31.700 -0.020 0.000 0.858 34 P HA 0.192 nan 4.420 nan 0.000 0.284 34 P C -1.064 176.115 177.300 -0.201 0.000 1.253 34 P CA -0.163 62.858 63.100 -0.132 0.000 0.800 34 P CB 1.074 32.723 31.700 -0.085 0.000 0.961 35 V N 2.185 121.905 119.914 -0.324 0.000 2.735 35 V HA 0.654 4.774 4.120 0.000 0.000 0.310 35 V C -0.384 175.561 176.094 -0.248 0.000 1.061 35 V CA -0.304 61.761 62.300 -0.391 0.000 0.913 35 V CB 2.094 33.358 31.823 -0.932 0.000 1.005 35 V HN 0.892 nan 8.190 nan 0.000 0.428 36 S N 5.186 120.820 115.700 -0.110 0.000 2.709 36 S HA 0.810 5.280 4.470 0.000 0.000 0.302 36 S C -0.751 173.885 174.600 0.061 0.000 1.127 36 S CA -0.759 57.436 58.200 -0.008 0.000 0.905 36 S CB 1.773 64.980 63.200 0.012 0.000 1.151 36 S HN 0.960 nan 8.310 nan 0.000 0.510 37 c N 1.387 120.060 118.600 0.121 0.000 2.563 37 c HA 0.728 5.299 4.570 0.000 0.000 0.314 37 c C -0.723 173.424 174.090 0.096 0.000 1.199 37 c CA -0.845 55.549 56.329 0.108 0.000 1.564 37 c CB 0.544 43.052 42.510 -0.003 0.000 2.173 37 c HN 0.745 nan 8.230 nan 0.000 0.485 38 I N 2.386 122.993 120.570 0.062 0.000 2.441 38 I HA 0.409 4.580 4.170 0.000 0.000 0.295 38 I C -0.055 176.068 176.117 0.010 0.000 0.994 38 I CA -0.545 60.776 61.300 0.034 0.000 1.144 38 I CB 1.496 39.501 38.000 0.009 0.000 1.314 38 I HN 0.689 nan 8.210 nan 0.000 0.445 39 K N 6.449 126.854 120.400 0.008 0.000 2.240 39 K HA 0.607 4.927 4.320 0.000 0.000 0.271 39 K C -0.301 176.288 176.600 -0.018 0.000 1.018 39 K CA -0.813 55.467 56.287 -0.011 0.000 0.874 39 K CB 1.906 34.405 32.500 -0.001 0.000 1.098 39 K HN 0.381 nan 8.250 nan 0.000 0.458 40 R N 1.218 121.698 120.500 -0.032 0.000 2.885 40 R HA 0.262 4.602 4.340 0.000 0.000 0.260 40 R C -0.201 176.072 176.300 -0.045 0.000 1.107 40 R CA -0.749 55.327 56.100 -0.040 0.000 0.978 40 R CB 0.841 31.107 30.300 -0.056 0.000 1.227 40 R HN 0.548 nan 8.270 nan 0.000 0.473 41 D N -0.378 119.992 120.400 -0.050 0.000 2.449 41 D HA 0.112 4.753 4.640 0.000 0.000 0.210 41 D C -0.306 175.960 176.300 -0.057 0.000 1.094 41 D CA 0.568 54.538 54.000 -0.050 0.000 0.846 41 D CB 0.696 41.471 40.800 -0.043 0.000 1.003 41 D HN 0.450 nan 8.370 nan 0.000 0.504 42 S N -1.025 114.630 115.700 -0.075 0.000 2.550 42 S HA 0.384 4.854 4.470 0.000 0.000 0.270 42 S C -2.443 172.060 174.600 -0.162 0.000 1.145 42 S CA -1.050 57.087 58.200 -0.104 0.000 0.852 42 S CB 2.649 65.773 63.200 -0.128 0.000 1.119 42 S HN -0.330 nan 8.310 nan 0.000 0.465 43 P HA -0.158 nan 4.420 nan 0.000 0.216 43 P C 1.495 178.648 177.300 -0.246 0.000 1.154 43 P CA 1.041 63.943 63.100 -0.331 0.000 0.865 43 P CB -0.171 31.071 31.700 -0.764 0.000 0.789 44 I N -0.107 120.335 120.570 -0.213 0.000 2.163 44 I HA -0.234 3.936 4.170 0.000 0.000 0.243 44 I C 2.534 178.546 176.117 -0.176 0.000 1.085 44 I CA 1.654 62.874 61.300 -0.134 0.000 1.347 44 I CB -1.616 36.353 38.000 -0.052 0.000 1.044 44 I HN 0.124 nan 8.210 nan 0.000 0.408 45 Q N -0.722 118.995 119.800 -0.137 0.000 2.170 45 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 45 Q C 2.540 178.461 176.000 -0.131 0.000 0.976 45 Q CA 1.603 57.338 55.803 -0.114 0.000 0.858 45 Q CB -0.100 28.590 28.738 -0.080 0.000 0.907 45 Q HN 0.516 nan 8.270 nan 0.000 0.433 46 c N -0.069 118.443 118.600 -0.146 0.000 2.440 46 c HA -0.072 4.499 4.570 0.000 0.000 0.278 46 c C 2.463 176.438 174.090 -0.191 0.000 1.295 46 c CA 0.324 56.561 56.329 -0.154 0.000 1.738 46 c CB -0.697 41.724 42.510 -0.149 0.000 1.987 46 c HN 0.474 nan 8.230 nan 0.000 0.492 47 I N 0.443 120.869 120.570 -0.240 0.000 2.202 47 I HA -0.256 3.914 4.170 0.000 0.000 0.242 47 I C 2.611 178.490 176.117 -0.396 0.000 1.091 47 I CA 1.536 62.639 61.300 -0.329 0.000 1.368 47 I CB -0.611 37.135 38.000 -0.424 0.000 1.058 47 I HN 0.421 nan 8.210 nan 0.000 0.410 48 Q N 0.684 120.242 119.800 -0.403 0.000 2.124 48 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 48 Q C 2.463 178.400 176.000 -0.104 0.000 0.977 48 Q CA 1.669 57.334 55.803 -0.231 0.000 0.850 48 Q CB -0.303 28.365 28.738 -0.118 0.000 0.901 48 Q HN 0.592 nan 8.270 nan 0.000 0.429 49 A N 0.898 123.650 122.820 -0.114 0.000 1.877 49 A HA -0.167 4.153 4.320 0.000 0.000 0.216 49 A C 2.036 179.574 177.584 -0.077 0.000 1.186 49 A CA 1.170 53.159 52.037 -0.079 0.000 0.620 49 A CB -0.554 18.396 19.000 -0.083 0.000 0.822 49 A HN 0.293 nan 8.150 nan 0.000 0.443 50 I N -0.246 120.258 120.570 -0.109 0.000 2.252 50 I HA -0.234 3.936 4.170 0.000 0.000 0.245 50 I C 2.961 179.045 176.117 -0.054 0.000 1.102 50 I CA 0.923 62.164 61.300 -0.097 0.000 1.385 50 I CB -0.342 37.578 38.000 -0.134 0.000 1.064 50 I HN 0.341 nan 8.210 nan 0.000 0.414 51 A N 0.467 123.264 122.820 -0.039 0.000 1.908 51 A HA -0.240 4.080 4.320 0.000 0.000 0.218 51 A C 2.049 179.653 177.584 0.032 0.000 1.181 51 A CA 1.856 53.915 52.037 0.037 0.000 0.627 51 A CB -0.562 18.532 19.000 0.155 0.000 0.818 51 A HN 0.473 nan 8.150 nan 0.000 0.445 52 E N -0.703 119.507 120.200 0.016 0.000 2.437 52 E HA 0.055 4.405 4.350 0.000 0.000 0.189 52 E C -0.105 176.494 176.600 -0.001 0.000 1.054 52 E CA -0.204 56.205 56.400 0.015 0.000 0.874 52 E CB -0.040 29.672 29.700 0.018 0.000 1.011 52 E HN 0.534 nan 8.360 nan 0.000 0.474 53 N N 1.079 119.773 118.700 -0.011 0.000 2.783 53 N HA -0.186 4.554 4.740 0.000 0.000 0.247 53 N C 0.191 175.690 175.510 -0.018 0.000 1.089 53 N CA 0.276 53.316 53.050 -0.015 0.000 0.690 53 N CB -0.372 38.110 38.487 -0.008 0.000 0.991 53 N HN 0.188 nan 8.380 nan 0.000 0.552 54 R N -0.944 119.541 120.500 -0.025 0.000 2.279 54 R HA 0.371 4.711 4.340 0.000 0.000 0.195 54 R C 0.786 177.067 176.300 -0.032 0.000 0.905 54 R CA 0.886 56.971 56.100 -0.024 0.000 1.044 54 R CB 0.621 30.907 30.300 -0.023 0.000 1.056 54 R HN 0.315 nan 8.270 nan 0.000 0.535 55 A N 0.216 123.005 122.820 -0.051 0.000 2.564 55 A HA 0.560 4.881 4.320 0.000 0.000 0.288 55 A C -0.755 176.775 177.584 -0.090 0.000 1.164 55 A CA -0.613 51.381 52.037 -0.071 0.000 0.712 55 A CB 1.368 20.308 19.000 -0.099 0.000 1.303 55 A HN -0.053 nan 8.150 nan 0.000 0.418 56 D N -0.772 119.556 120.400 -0.120 0.000 2.461 56 D HA 0.421 5.061 4.640 0.000 0.000 0.266 56 D C 0.376 176.542 176.300 -0.223 0.000 1.085 56 D CA 1.293 55.218 54.000 -0.124 0.000 0.887 56 D CB 1.128 41.887 40.800 -0.068 0.000 1.309 56 D HN 0.809 nan 8.370 nan 0.000 0.498 57 A N 0.682 123.259 122.820 -0.405 0.000 2.574 57 A HA 0.640 4.961 4.320 0.000 0.000 0.297 57 A C -1.556 175.303 177.584 -1.209 0.000 1.062 57 A CA -0.602 50.996 52.037 -0.732 0.000 0.686 57 A CB 2.484 20.995 19.000 -0.815 0.000 1.285 57 A HN -0.051 nan 8.150 nan 0.000 0.403 58 V N 0.872 120.225 119.914 -0.934 0.000 3.023 58 V HA 0.616 4.736 4.120 0.000 0.000 0.294 58 V C -0.764 175.218 176.094 -0.187 0.000 1.324 58 V CA -0.246 61.670 62.300 -0.641 0.000 0.979 58 V CB 2.534 34.144 31.823 -0.356 0.000 1.093 58 V HN 1.181 nan 8.190 nan 0.000 0.434 59 T N 7.203 121.812 114.554 0.093 0.000 2.780 59 T HA 0.682 5.032 4.350 0.000 0.000 0.294 59 T C -0.375 174.399 174.700 0.124 0.000 0.949 59 T CA -0.116 62.117 62.100 0.222 0.000 1.074 59 T CB 0.562 69.662 68.868 0.386 0.000 0.910 59 T HN 0.513 nan 8.240 nan 0.000 0.501 60 L N 2.208 123.502 121.223 0.117 0.000 2.370 60 L HA 0.493 4.833 4.340 0.000 0.000 0.266 60 L C 0.144 177.014 176.870 0.000 0.000 1.002 60 L CA -1.265 53.614 54.840 0.064 0.000 0.818 60 L CB 2.163 44.287 42.059 0.109 0.000 1.325 60 L HN 0.597 nan 8.230 nan 0.000 0.418 61 D N 0.773 121.075 120.400 -0.163 0.000 2.368 61 D HA 0.134 4.774 4.640 0.000 0.000 0.240 61 D C 1.302 177.749 176.300 0.245 0.000 1.169 61 D CA 0.582 54.393 54.000 -0.314 0.000 0.906 61 D CB 1.625 42.342 40.800 -0.140 0.000 1.187 61 D HN 0.609 nan 8.370 nan 0.000 0.435 62 G N 1.375 110.441 108.800 0.443 0.000 2.475 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 62 G C 1.387 176.572 174.900 0.475 0.000 1.125 62 G CA 0.765 46.190 45.100 0.541 0.000 0.755 62 G HN 0.616 nan 8.290 nan 0.000 0.565 63 G N 0.163 109.208 108.800 0.408 0.000 2.422 63 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 63 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 63 G C 1.505 176.402 174.900 -0.005 0.000 1.146 63 G CA 0.635 45.852 45.100 0.196 0.000 0.769 63 G HN 0.405 nan 8.290 nan 0.000 0.547 64 F N 0.216 120.286 119.950 0.199 0.000 2.569 64 F HA 0.324 4.852 4.527 0.000 0.000 0.295 64 F C 2.402 178.272 175.800 0.118 0.000 1.115 64 F CA -0.122 57.956 58.000 0.129 0.000 1.450 64 F CB 0.062 39.101 39.000 0.066 0.000 1.107 64 F HN 0.041 nan 8.300 nan 0.000 0.563 65 I N -0.880 119.862 120.570 0.286 0.000 2.226 65 I HA -0.350 3.820 4.170 0.000 0.000 0.245 65 I C 2.402 178.635 176.117 0.193 0.000 1.100 65 I CA 1.527 62.950 61.300 0.205 0.000 1.374 65 I CB -0.525 37.610 38.000 0.225 0.000 1.057 65 I HN 0.144 nan 8.210 nan 0.000 0.413 66 Y N 1.897 122.275 120.300 0.129 0.000 2.128 66 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 66 Y C 2.478 178.436 175.900 0.098 0.000 1.154 66 Y CA 2.074 60.246 58.100 0.120 0.000 1.149 66 Y CB -0.215 38.288 38.460 0.072 0.000 0.976 66 Y HN 0.089 nan 8.280 nan 0.000 0.505 67 E N 0.365 120.600 120.200 0.058 0.000 2.085 67 E HA -0.176 4.174 4.350 0.000 0.000 0.194 67 E C 2.161 178.798 176.600 0.061 0.000 0.994 67 E CA 1.530 57.928 56.400 -0.002 0.000 0.801 67 E CB -0.517 29.198 29.700 0.026 0.000 0.743 67 E HN 0.533 nan 8.360 nan 0.000 0.453 68 A N -0.427 122.445 122.820 0.087 0.000 2.119 68 A HA 0.102 4.423 4.320 0.000 0.000 0.216 68 A C 2.213 179.849 177.584 0.086 0.000 1.152 68 A CA 1.132 53.225 52.037 0.093 0.000 0.708 68 A CB -0.616 18.405 19.000 0.035 0.000 0.805 68 A HN 0.353 nan 8.150 nan 0.000 0.460 69 G N -0.363 108.439 108.800 0.003 0.000 2.511 69 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 69 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 69 G C 0.752 175.623 174.900 -0.049 0.000 1.133 69 G CA 0.052 45.133 45.100 -0.032 0.000 0.792 69 G HN 0.423 nan 8.290 nan 0.000 0.539 70 L N 0.456 121.629 121.223 -0.085 0.000 2.476 70 L HA 0.492 4.832 4.340 0.000 0.000 0.255 70 L C 1.068 177.859 176.870 -0.132 0.000 1.218 70 L CA -0.816 53.951 54.840 -0.123 0.000 0.819 70 L CB 0.571 42.527 42.059 -0.171 0.000 1.119 70 L HN 0.106 nan 8.230 nan 0.000 0.485 71 A N 1.551 124.267 122.820 -0.173 0.000 2.407 71 A HA 0.380 4.700 4.320 0.000 0.000 0.248 71 A C -1.713 175.580 177.584 -0.485 0.000 1.082 71 A CA -0.870 51.025 52.037 -0.237 0.000 0.785 71 A CB -0.254 18.654 19.000 -0.153 0.000 1.020 71 A HN 0.640 nan 8.150 nan 0.000 0.489 72 P HA 0.163 nan 4.420 nan 0.000 0.254 72 P C -0.271 176.901 177.300 -0.214 0.000 1.494 72 P CA 0.297 63.195 63.100 -0.338 0.000 0.961 72 P CB -0.042 31.511 31.700 -0.244 0.000 1.493 73 Y N 0.513 120.794 120.300 -0.032 0.000 2.205 73 Y HA 0.139 4.689 4.550 0.000 0.000 0.292 73 Y C 1.321 177.199 175.900 -0.037 0.000 1.119 73 Y CA -0.056 58.024 58.100 -0.034 0.000 1.117 73 Y CB -0.805 37.634 38.460 -0.034 0.000 1.037 73 Y HN -0.196 nan 8.280 nan 0.000 0.510 74 K N 0.878 121.340 120.400 0.103 0.000 3.419 74 K HA -0.170 4.150 4.320 0.000 0.000 0.272 74 K C -0.935 175.685 176.600 0.033 0.000 0.973 74 K CA 0.433 56.741 56.287 0.036 0.000 0.749 74 K CB -2.133 30.371 32.500 0.007 0.000 1.403 74 K HN 0.370 nan 8.250 nan 0.000 0.456 75 L N 0.924 122.170 121.223 0.038 0.000 2.360 75 L HA 0.490 4.830 4.340 0.000 0.000 0.271 75 L C 1.091 177.950 176.870 -0.019 0.000 1.057 75 L CA -0.852 53.989 54.840 0.002 0.000 0.803 75 L CB 1.315 43.367 42.059 -0.012 0.000 1.207 75 L HN 0.301 nan 8.230 nan 0.000 0.445 76 R N 1.553 122.031 120.500 -0.037 0.000 2.807 76 R HA 0.657 4.997 4.340 0.000 0.000 0.276 76 R C -2.931 173.316 176.300 -0.087 0.000 0.979 76 R CA -2.027 54.041 56.100 -0.053 0.000 0.928 76 R CB 1.583 31.859 30.300 -0.040 0.000 1.191 76 R HN 0.211 nan 8.270 nan 0.000 0.471 77 P HA 0.008 nan 4.420 nan 0.000 0.275 77 P C 0.449 177.664 177.300 -0.142 0.000 1.227 77 P CA -0.480 62.478 63.100 -0.236 0.000 0.781 77 P CB 1.565 32.885 31.700 -0.633 0.000 0.906 78 V N -0.665 119.204 119.914 -0.075 0.000 3.484 78 V HA 0.661 4.781 4.120 0.000 0.000 0.252 78 V C 0.487 176.607 176.094 0.044 0.000 1.282 78 V CA 0.463 62.758 62.300 -0.009 0.000 1.104 78 V CB -0.280 31.563 31.823 0.033 0.000 0.868 78 V HN 0.608 nan 8.190 nan 0.000 0.457 79 A N 0.455 123.333 122.820 0.097 0.000 2.456 79 A HA 0.907 5.227 4.320 0.000 0.000 0.288 79 A C -0.337 177.408 177.584 0.268 0.000 1.042 79 A CA 0.073 52.250 52.037 0.233 0.000 0.738 79 A CB 1.208 20.435 19.000 0.379 0.000 1.266 79 A HN 1.286 nan 8.150 nan 0.000 0.407 80 A N 1.931 124.928 122.820 0.295 0.000 2.316 80 A HA 0.632 4.952 4.320 0.000 0.000 0.284 80 A C 0.183 177.960 177.584 0.321 0.000 1.115 80 A CA -0.333 51.889 52.037 0.308 0.000 0.812 80 A CB 0.173 19.356 19.000 0.305 0.000 1.064 80 A HN 0.808 nan 8.150 nan 0.000 0.489 81 E N 0.327 120.653 120.200 0.210 0.000 2.373 81 E HA 0.345 4.696 4.350 0.000 0.000 0.267 81 E C -0.930 175.410 176.600 -0.432 0.000 1.032 81 E CA -0.156 56.214 56.400 -0.051 0.000 0.889 81 E CB 1.081 30.750 29.700 -0.051 0.000 0.984 81 E HN 0.358 nan 8.360 nan 0.000 0.425 82 V N 4.731 124.371 119.914 -0.457 0.000 2.370 82 V HA 0.200 4.320 4.120 0.000 0.000 0.283 82 V C -0.718 175.097 176.094 -0.465 0.000 1.023 82 V CA -0.541 61.506 62.300 -0.421 0.000 0.857 82 V CB -0.130 31.548 31.823 -0.241 0.000 0.985 82 V HN 0.509 nan 8.190 nan 0.000 0.443 83 Y N 2.458 122.668 120.300 -0.150 0.000 2.593 83 Y HA 0.882 5.432 4.550 0.000 0.000 0.330 83 Y C 1.229 177.040 175.900 -0.148 0.000 1.223 83 Y CA -0.027 57.960 58.100 -0.188 0.000 1.350 83 Y CB 0.485 38.840 38.460 -0.175 0.000 1.499 83 Y HN 0.871 nan 8.280 nan 0.000 0.554 84 G N -0.059 108.767 108.800 0.044 0.000 2.545 84 G HA2 -0.029 3.931 3.960 0.000 0.000 0.240 84 G HA3 -0.029 3.931 3.960 0.000 0.000 0.240 84 G C -0.492 174.374 174.900 -0.058 0.000 1.172 84 G CA -0.261 44.829 45.100 -0.016 0.000 0.949 84 G HN 1.156 nan 8.290 nan 0.000 0.574 85 T N -2.387 112.136 114.554 -0.052 0.000 2.906 85 T HA 0.717 5.067 4.350 0.000 0.000 0.295 85 T C 0.777 175.443 174.700 -0.055 0.000 1.075 85 T CA 0.542 62.606 62.100 -0.060 0.000 1.005 85 T CB 2.399 71.237 68.868 -0.050 0.000 1.136 85 T HN 0.773 nan 8.240 nan 0.000 0.498 86 E N 0.596 120.762 120.200 -0.056 0.000 2.171 86 E HA -0.250 4.100 4.350 0.000 0.000 0.197 86 E C 1.953 178.534 176.600 -0.032 0.000 0.997 86 E CA 1.422 57.794 56.400 -0.047 0.000 0.810 86 E CB 0.076 29.752 29.700 -0.041 0.000 0.738 86 E HN 0.640 nan 8.360 nan 0.000 0.467 87 R N -0.259 120.224 120.500 -0.029 0.000 2.189 87 R HA 0.025 4.365 4.340 0.000 0.000 0.203 87 R C 0.739 177.028 176.300 -0.018 0.000 1.012 87 R CA 0.298 56.385 56.100 -0.021 0.000 1.015 87 R CB 0.049 30.337 30.300 -0.020 0.000 0.938 87 R HN -0.074 nan 8.270 nan 0.000 0.472 88 Q N 2.019 121.806 119.800 -0.021 0.000 2.907 88 Q HA 0.368 4.708 4.340 0.000 0.000 0.262 88 Q C -2.631 173.361 176.000 -0.013 0.000 0.997 88 Q CA -2.494 53.301 55.803 -0.015 0.000 0.797 88 Q CB 1.884 30.614 28.738 -0.014 0.000 1.228 88 Q HN 0.081 nan 8.270 nan 0.000 0.466 89 P HA 0.405 nan 4.420 nan 0.000 0.288 89 P C -0.975 176.325 177.300 0.001 0.000 1.267 89 P CA -0.442 62.647 63.100 -0.019 0.000 0.815 89 P CB 1.349 33.032 31.700 -0.028 0.000 0.989 90 R N 0.672 121.176 120.500 0.007 0.000 2.621 90 R HA 0.491 4.831 4.340 0.000 0.000 0.292 90 R C 0.500 176.803 176.300 0.006 0.000 0.969 90 R CA -0.521 55.608 56.100 0.049 0.000 0.887 90 R CB 1.561 31.925 30.300 0.107 0.000 1.180 90 R HN 0.452 nan 8.270 nan 0.000 0.450 91 T N -2.644 111.959 114.554 0.081 0.000 3.044 91 T HA 0.230 4.580 4.350 0.000 0.000 0.260 91 T C 0.130 174.804 174.700 -0.044 0.000 1.019 91 T CA -0.083 62.009 62.100 -0.013 0.000 0.921 91 T CB -0.065 68.805 68.868 0.004 0.000 1.053 91 T HN 0.496 nan 8.240 nan 0.000 0.533 92 H N 0.658 119.724 119.070 -0.006 0.000 2.797 92 H HA 0.690 5.246 4.556 0.000 0.000 0.362 92 H C -1.114 174.264 175.328 0.084 0.000 1.183 92 H CA -1.244 54.782 56.048 -0.036 0.000 1.197 92 H CB 1.202 30.842 29.762 -0.203 0.000 1.835 92 H HN 0.376 nan 8.280 nan 0.000 0.567 93 Y N -2.008 118.249 120.300 -0.073 0.000 2.597 93 Y HA 0.558 5.109 4.550 0.000 0.000 0.340 93 Y C -1.922 173.778 175.900 -0.334 0.000 1.097 93 Y CA -1.544 56.440 58.100 -0.193 0.000 1.037 93 Y CB 0.692 39.076 38.460 -0.127 0.000 1.305 93 Y HN 0.500 nan 8.280 nan 0.000 0.463 94 Y N 1.706 122.018 120.300 0.020 0.000 2.320 94 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 94 Y C 0.407 176.322 175.900 0.024 0.000 1.055 94 Y CA -0.673 57.383 58.100 -0.073 0.000 1.143 94 Y CB 1.626 40.054 38.460 -0.053 0.000 1.193 94 Y HN 0.902 nan 8.280 nan 0.000 0.477 95 A N 3.700 126.610 122.820 0.149 0.000 2.366 95 A HA 0.640 4.960 4.320 0.000 0.000 0.272 95 A C -0.260 177.473 177.584 0.249 0.000 1.135 95 A CA -0.441 51.712 52.037 0.194 0.000 0.804 95 A CB -0.117 18.957 19.000 0.123 0.000 1.064 95 A HN 0.709 nan 8.150 nan 0.000 0.499 96 V N -0.921 119.129 119.914 0.228 0.000 3.126 96 V HA 0.958 5.078 4.120 0.000 0.000 0.314 96 V C -0.002 176.238 176.094 0.242 0.000 1.138 96 V CA -0.562 61.867 62.300 0.215 0.000 1.034 96 V CB 1.636 33.543 31.823 0.140 0.000 1.075 96 V HN 1.595 nan 8.190 nan 0.000 0.442 97 A N 1.762 124.709 122.820 0.211 0.000 2.285 97 A HA 0.789 5.109 4.320 0.000 0.000 0.310 97 A C -0.610 176.988 177.584 0.023 0.000 1.266 97 A CA -0.569 51.550 52.037 0.137 0.000 0.832 97 A CB 0.912 20.066 19.000 0.257 0.000 1.163 97 A HN 1.174 nan 8.150 nan 0.000 0.499 98 V N 3.932 123.823 119.914 -0.038 0.000 2.407 98 V HA 0.537 4.657 4.120 0.000 0.000 0.278 98 V C 0.283 176.398 176.094 0.035 0.000 1.037 98 V CA -0.215 62.089 62.300 0.007 0.000 0.900 98 V CB 1.109 32.933 31.823 0.003 0.000 0.983 98 V HN 0.911 nan 8.190 nan 0.000 0.459 99 V N 2.244 122.206 119.914 0.081 0.000 3.074 99 V HA 0.653 4.773 4.120 0.000 0.000 0.314 99 V C -0.428 175.745 176.094 0.132 0.000 1.117 99 V CA -1.439 60.907 62.300 0.077 0.000 1.014 99 V CB 1.894 33.670 31.823 -0.077 0.000 1.057 99 V HN 0.696 nan 8.190 nan 0.000 0.438 100 K N 1.599 122.041 120.400 0.070 0.000 2.322 100 K HA 0.310 4.631 4.320 0.000 0.000 0.283 100 K C -0.029 176.489 176.600 -0.136 0.000 1.042 100 K CA -0.247 55.993 56.287 -0.078 0.000 0.958 100 K CB 0.895 33.340 32.500 -0.091 0.000 0.984 100 K HN 0.742 nan 8.250 nan 0.000 0.473 101 K N 0.926 121.211 120.400 -0.193 0.000 2.355 101 K HA 0.072 4.392 4.320 0.000 0.000 0.270 101 K C 0.734 177.253 176.600 -0.135 0.000 1.003 101 K CA 1.004 57.198 56.287 -0.154 0.000 0.957 101 K CB 0.559 32.972 32.500 -0.144 0.000 0.939 101 K HN 0.770 nan 8.250 nan 0.000 0.482 102 G N 1.993 110.725 108.800 -0.112 0.000 2.436 102 G HA2 -0.195 3.765 3.960 0.000 0.000 0.204 102 G HA3 -0.195 3.765 3.960 0.000 0.000 0.204 102 G C 0.428 175.286 174.900 -0.070 0.000 1.026 102 G CA -0.193 44.858 45.100 -0.082 0.000 0.658 102 G HN 0.938 nan 8.290 nan 0.000 0.499 103 G N 0.069 108.817 108.800 -0.088 0.000 2.621 103 G HA2 0.544 4.504 3.960 0.000 0.000 0.271 103 G HA3 0.544 4.504 3.960 0.000 0.000 0.271 103 G C 0.964 175.785 174.900 -0.132 0.000 1.236 103 G CA 1.175 46.236 45.100 -0.064 0.000 0.958 103 G HN 1.471 nan 8.290 nan 0.000 0.512 104 S N -1.507 114.151 115.700 -0.069 0.000 2.847 104 S HA 0.236 4.706 4.470 0.000 0.000 0.254 104 S C 0.223 174.802 174.600 -0.034 0.000 1.039 104 S CA -0.626 57.532 58.200 -0.070 0.000 1.113 104 S CB -0.338 62.855 63.200 -0.011 0.000 1.092 104 S HN 0.679 nan 8.310 nan 0.000 0.620 105 F N 2.401 122.344 119.950 -0.013 0.000 2.484 105 F HA 0.744 5.271 4.527 0.000 0.000 0.360 105 F C 0.314 176.113 175.800 -0.002 0.000 1.101 105 F CA -0.668 57.325 58.000 -0.011 0.000 1.251 105 F CB 0.477 39.469 39.000 -0.012 0.000 1.132 105 F HN -0.093 nan 8.300 nan 0.000 0.570 106 Q N 2.732 122.617 119.800 0.142 0.000 2.286 106 Q HA 0.295 4.635 4.340 0.000 0.000 0.250 106 Q C 1.031 177.125 176.000 0.157 0.000 1.021 106 Q CA -0.894 54.954 55.803 0.074 0.000 0.930 106 Q CB 1.261 30.023 28.738 0.039 0.000 1.266 106 Q HN 0.916 nan 8.270 nan 0.000 0.491 107 L N 1.681 122.977 121.223 0.122 0.000 2.081 107 L HA -0.234 4.106 4.340 0.000 0.000 0.212 107 L C 1.589 178.495 176.870 0.059 0.000 1.080 107 L CA 2.197 57.130 54.840 0.156 0.000 0.754 107 L CB -0.529 41.622 42.059 0.154 0.000 0.893 107 L HN 0.763 nan 8.230 nan 0.000 0.433 108 N N -1.720 116.959 118.700 -0.035 0.000 2.515 108 N HA -0.116 4.624 4.740 0.000 0.000 0.185 108 N C 0.624 175.962 175.510 -0.286 0.000 1.109 108 N CA 0.417 53.282 53.050 -0.308 0.000 0.903 108 N CB -0.098 38.301 38.487 -0.146 0.000 0.969 108 N HN 0.455 nan 8.380 nan 0.000 0.450 109 E N 0.394 120.556 120.200 -0.064 0.000 2.609 109 E HA 0.215 4.565 4.350 0.000 0.000 0.208 109 E C 0.531 177.111 176.600 -0.034 0.000 1.013 109 E CA -0.214 56.166 56.400 -0.034 0.000 1.093 109 E CB 0.445 30.179 29.700 0.058 0.000 1.129 109 E HN 0.353 nan 8.360 nan 0.000 0.450 110 L N 0.635 121.856 121.223 -0.004 0.000 2.591 110 L HA 0.070 4.410 4.340 0.000 0.000 0.228 110 L C 1.186 177.886 176.870 -0.285 0.000 1.133 110 L CA 0.224 55.089 54.840 0.042 0.000 0.880 110 L CB 0.095 42.404 42.059 0.416 0.000 1.033 110 L HN 0.257 nan 8.230 nan 0.000 0.450 111 Q N 0.465 119.900 119.800 -0.609 0.000 2.337 111 Q HA 0.161 4.501 4.340 0.000 0.000 0.270 111 Q C 1.109 176.777 176.000 -0.554 0.000 1.002 111 Q CA 0.828 55.972 55.803 -1.098 0.000 0.888 111 Q CB 0.704 28.951 28.738 -0.818 0.000 1.222 111 Q HN 0.335 nan 8.270 nan 0.000 0.400 112 G N 3.105 111.612 108.800 -0.489 0.000 2.155 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 112 G C -0.163 174.658 174.900 -0.133 0.000 0.983 112 G CA 0.593 45.560 45.100 -0.222 0.000 0.676 112 G HN 0.493 nan 8.290 nan 0.000 0.528 113 L N -1.256 119.908 121.223 -0.098 0.000 2.335 113 L HA 0.643 4.983 4.340 0.000 0.000 0.268 113 L C 0.600 177.509 176.870 0.065 0.000 1.016 113 L CA -1.173 53.615 54.840 -0.086 0.000 0.805 113 L CB 1.199 43.089 42.059 -0.281 0.000 1.311 113 L HN -0.063 nan 8.230 nan 0.000 0.456 114 K N 0.763 121.132 120.400 -0.052 0.000 2.234 114 K HA 0.351 4.672 4.320 0.000 0.000 0.277 114 K C -0.573 175.902 176.600 -0.207 0.000 1.038 114 K CA -0.308 55.941 56.287 -0.064 0.000 0.888 114 K CB 1.563 34.036 32.500 -0.046 0.000 1.091 114 K HN 0.661 nan 8.250 nan 0.000 0.467 115 S N 1.075 116.558 115.700 -0.361 0.000 2.638 115 S HA 0.565 5.036 4.470 0.000 0.000 0.298 115 S C -0.343 174.053 174.600 -0.340 0.000 1.111 115 S CA -0.833 57.035 58.200 -0.553 0.000 1.027 115 S CB 1.079 63.622 63.200 -1.095 0.000 1.064 115 S HN 0.586 nan 8.310 nan 0.000 0.525 116 c N 2.865 121.192 118.600 -0.455 0.000 2.396 116 c HA 0.687 5.257 4.570 0.000 0.000 0.321 116 c C -0.381 173.527 174.090 -0.303 0.000 1.233 116 c CA -0.643 55.534 56.329 -0.253 0.000 1.440 116 c CB -0.006 42.362 42.510 -0.237 0.000 2.110 116 c HN 0.919 nan 8.230 nan 0.000 0.473 117 H N 0.827 119.982 119.070 0.142 0.000 2.690 117 H HA 0.280 4.836 4.556 0.000 0.000 0.368 117 H C 0.860 176.268 175.328 0.133 0.000 1.150 117 H CA -0.050 56.141 56.048 0.238 0.000 1.174 117 H CB 2.029 31.996 29.762 0.342 0.000 1.684 117 H HN 0.716 nan 8.280 nan 0.000 0.538 118 T N -0.211 114.461 114.554 0.197 0.000 2.867 118 T HA 0.141 4.491 4.350 0.000 0.000 0.268 118 T C 0.977 175.596 174.700 -0.135 0.000 1.057 118 T CA 0.742 62.796 62.100 -0.078 0.000 1.136 118 T CB 0.130 68.863 68.868 -0.225 0.000 0.874 118 T HN 0.857 nan 8.240 nan 0.000 0.466 119 G N 0.268 109.149 108.800 0.135 0.000 2.368 119 G HA2 0.375 4.335 3.960 0.000 0.000 0.303 119 G HA3 0.375 4.335 3.960 0.000 0.000 0.303 119 G C -1.537 173.583 174.900 0.367 0.000 1.590 119 G CA -0.800 44.464 45.100 0.274 0.000 0.938 119 G HN 0.460 nan 8.290 nan 0.000 0.675 120 L N 1.437 122.819 121.223 0.264 0.000 2.540 120 L HA 0.479 4.820 4.340 0.000 0.000 0.276 120 L C 1.706 178.504 176.870 -0.120 0.000 1.212 120 L CA 1.245 55.929 54.840 -0.261 0.000 0.893 120 L CB -0.127 41.693 42.059 -0.398 0.000 1.138 120 L HN 0.863 nan 8.230 nan 0.000 0.491 121 R N 1.369 121.643 120.500 -0.377 0.000 3.963 121 R HA -0.172 4.168 4.340 0.000 0.000 0.394 121 R C -0.043 176.292 176.300 0.059 0.000 1.131 121 R CA 0.715 56.719 56.100 -0.160 0.000 1.059 121 R CB -1.176 28.883 30.300 -0.401 0.000 1.614 121 R HN 0.631 nan 8.270 nan 0.000 0.546 122 R N -0.030 120.653 120.500 0.306 0.000 2.649 122 R HA 0.184 4.524 4.340 0.000 0.000 0.270 122 R C 1.305 177.822 176.300 0.363 0.000 1.105 122 R CA 0.097 56.418 56.100 0.369 0.000 1.193 122 R CB 0.383 30.880 30.300 0.329 0.000 1.120 122 R HN -0.034 nan 8.270 nan 0.000 0.561 123 T N 1.113 115.894 114.554 0.377 0.000 2.643 123 T HA -0.108 4.243 4.350 0.000 0.000 0.256 123 T C 1.801 176.655 174.700 0.257 0.000 1.061 123 T CA 1.645 63.948 62.100 0.338 0.000 1.163 123 T CB -0.241 68.806 68.868 0.299 0.000 0.865 123 T HN 0.704 nan 8.240 nan 0.000 0.407 124 A N 1.006 124.029 122.820 0.339 0.000 2.014 124 A HA 0.233 4.553 4.320 0.000 0.000 0.218 124 A C 2.447 180.221 177.584 0.317 0.000 1.163 124 A CA 1.627 53.863 52.037 0.332 0.000 0.652 124 A CB -1.005 18.302 19.000 0.511 0.000 0.808 124 A HN 0.526 nan 8.150 nan 0.000 0.449 125 G N -2.793 106.206 108.800 0.331 0.000 2.539 125 G HA2 0.038 3.998 3.960 0.000 0.000 0.215 125 G HA3 0.038 3.998 3.960 0.000 0.000 0.215 125 G C 1.249 176.458 174.900 0.515 0.000 1.141 125 G CA 0.829 46.169 45.100 0.399 0.000 0.806 125 G HN 0.607 nan 8.290 nan 0.000 0.533 126 W N 0.026 121.415 121.300 0.149 0.000 4.705 126 W HA 0.127 4.787 4.660 0.000 0.000 0.194 126 W C 1.698 178.209 176.519 -0.014 0.000 0.966 126 W CA 0.080 57.452 57.345 0.044 0.000 2.145 126 W CB -0.461 29.011 29.460 0.019 0.000 0.852 126 W HN 0.187 nan 8.180 nan 0.000 0.946 127 N N 0.823 119.656 118.700 0.222 0.000 2.149 127 N HA -0.193 4.547 4.740 0.000 0.000 0.188 127 N C 1.543 177.058 175.510 0.009 0.000 1.019 127 N CA 1.970 55.087 53.050 0.112 0.000 0.857 127 N CB -0.090 38.574 38.487 0.295 0.000 0.997 127 N HN -0.113 nan 8.380 nan 0.000 0.426 128 V N 1.707 121.635 119.914 0.024 0.000 2.273 128 V HA -0.081 4.039 4.120 0.000 0.000 0.242 128 V C -0.878 175.119 176.094 -0.161 0.000 1.035 128 V CA 1.483 63.767 62.300 -0.027 0.000 1.013 128 V CB -1.257 30.569 31.823 0.005 0.000 0.652 128 V HN 0.252 nan 8.190 nan 0.000 0.452 129 P HA -0.156 nan 4.420 nan 0.000 0.215 129 P C 1.763 178.780 177.300 -0.472 0.000 1.157 129 P CA 1.681 64.432 63.100 -0.581 0.000 0.868 129 P CB -0.097 30.736 31.700 -1.445 0.000 0.788 130 I N -0.053 120.166 120.570 -0.586 0.000 2.315 130 I HA -0.082 4.088 4.170 0.000 0.000 0.248 130 I C 2.701 178.552 176.117 -0.444 0.000 1.117 130 I CA 1.552 62.451 61.300 -0.669 0.000 1.404 130 I CB -2.331 34.925 38.000 -1.241 0.000 1.071 130 I HN 0.014 nan 8.210 nan 0.000 0.419 131 G N 0.364 108.969 108.800 -0.326 0.000 2.418 131 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 131 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 131 G C 1.702 176.510 174.900 -0.152 0.000 1.158 131 G CA 1.374 46.358 45.100 -0.193 0.000 0.771 131 G HN 0.320 nan 8.290 nan 0.000 0.545 132 T N 0.753 115.223 114.554 -0.139 0.000 2.867 132 T HA 0.063 4.413 4.350 0.000 0.000 0.268 132 T C 2.163 176.831 174.700 -0.052 0.000 1.057 132 T CA 0.624 62.682 62.100 -0.070 0.000 1.136 132 T CB -0.077 68.773 68.868 -0.030 0.000 0.874 132 T HN 0.138 nan 8.240 nan 0.000 0.466 133 L N 0.134 121.280 121.223 -0.127 0.000 2.585 133 L HA 0.303 4.643 4.340 0.000 0.000 0.226 133 L C 2.477 179.208 176.870 -0.230 0.000 1.113 133 L CA -0.017 54.767 54.840 -0.093 0.000 0.876 133 L CB -0.222 41.680 42.059 -0.262 0.000 1.072 133 L HN 0.088 nan 8.230 nan 0.000 0.468 134 R N 1.539 121.888 120.500 -0.252 0.000 2.119 134 R HA -0.179 4.161 4.340 0.000 0.000 0.246 134 R C -0.718 175.466 176.300 -0.194 0.000 1.146 134 R CA 1.766 57.734 56.100 -0.220 0.000 0.962 134 R CB -0.913 29.299 30.300 -0.146 0.000 0.863 134 R HN 0.216 nan 8.270 nan 0.000 0.442 135 P HA -0.070 nan 4.420 nan 0.000 0.239 135 P C -0.003 176.993 177.300 -0.507 0.000 1.184 135 P CA 1.029 63.892 63.100 -0.394 0.000 0.760 135 P CB 0.037 31.425 31.700 -0.521 0.000 0.884 136 F N -2.119 117.751 119.950 -0.133 0.000 2.720 136 F HA 0.213 4.740 4.527 0.000 0.000 0.301 136 F C 1.832 177.569 175.800 -0.105 0.000 1.103 136 F CA 0.150 58.098 58.000 -0.087 0.000 1.291 136 F CB -0.654 38.303 39.000 -0.072 0.000 1.086 136 F HN -0.218 nan 8.300 nan 0.000 0.592 137 L N -0.095 121.074 121.223 -0.089 0.000 2.478 137 L HA -0.055 4.286 4.340 0.000 0.000 0.223 137 L C 0.312 177.243 176.870 0.102 0.000 1.140 137 L CA 0.352 55.142 54.840 -0.084 0.000 0.842 137 L CB -0.575 41.367 42.059 -0.194 0.000 0.953 137 L HN 0.165 nan 8.230 nan 0.000 0.452 138 N N -0.895 117.870 118.700 0.109 0.000 2.727 138 N HA -0.229 4.511 4.740 0.000 0.000 0.249 138 N C -0.634 174.983 175.510 0.178 0.000 1.048 138 N CA 0.660 53.782 53.050 0.120 0.000 0.714 138 N CB -1.454 37.105 38.487 0.120 0.000 0.959 138 N HN 0.415 nan 8.380 nan 0.000 0.544 139 W N 1.209 122.491 121.300 -0.031 0.000 2.272 139 W HA 0.375 5.035 4.660 0.000 0.000 0.318 139 W C 1.623 178.132 176.519 -0.017 0.000 1.255 139 W CA 0.045 57.376 57.345 -0.023 0.000 1.200 139 W CB 0.462 29.895 29.460 -0.047 0.000 1.170 139 W HN 0.197 nan 8.180 nan 0.000 0.549 140 T N 2.645 116.970 114.554 -0.382 0.000 3.044 140 T HA 0.436 4.786 4.350 0.000 0.000 0.250 140 T C 0.976 175.233 174.700 -0.738 0.000 1.081 140 T CA 0.486 62.331 62.100 -0.424 0.000 1.040 140 T CB -0.507 68.254 68.868 -0.178 0.000 0.962 140 T HN 1.287 nan 8.240 nan 0.000 0.506 141 G N 2.384 110.237 108.800 -1.578 0.000 2.725 141 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 141 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 141 G C -2.901 171.724 174.900 -0.457 0.000 1.357 141 G CA -0.665 43.644 45.100 -1.319 0.000 0.866 141 G HN 0.438 nan 8.290 nan 0.000 0.548 142 P HA 0.207 nan 4.420 nan 0.000 0.267 142 P C -1.697 175.577 177.300 -0.043 0.000 1.200 142 P CA -0.440 62.653 63.100 -0.011 0.000 0.772 142 P CB 0.082 31.788 31.700 0.010 0.000 0.855 143 P HA -0.040 nan 4.420 nan 0.000 0.223 143 P C 0.476 177.853 177.300 0.128 0.000 1.151 143 P CA 0.852 63.988 63.100 0.061 0.000 0.787 143 P CB 0.085 31.814 31.700 0.049 0.000 0.788 144 E N 1.412 121.701 120.200 0.148 0.000 2.415 144 E HA 0.053 4.403 4.350 0.000 0.000 0.260 144 E C -2.141 174.742 176.600 0.472 0.000 1.016 144 E CA -1.960 54.612 56.400 0.287 0.000 0.924 144 E CB 0.301 30.178 29.700 0.295 0.000 0.961 144 E HN 0.109 nan 8.360 nan 0.000 0.459 145 P HA 0.052 nan 4.420 nan 0.000 0.277 145 P C 0.518 177.935 177.300 0.195 0.000 1.240 145 P CA -0.091 63.216 63.100 0.345 0.000 0.798 145 P CB 0.736 32.616 31.700 0.300 0.000 0.979 146 I N 1.287 121.753 120.570 -0.173 0.000 2.423 146 I HA -0.282 3.889 4.170 0.000 0.000 0.254 146 I C 1.628 177.495 176.117 -0.417 0.000 1.151 146 I CA 1.629 62.413 61.300 -0.860 0.000 1.421 146 I CB 0.002 37.353 38.000 -1.081 0.000 1.079 146 I HN 0.402 nan 8.210 nan 0.000 0.431 147 E N 0.584 120.593 120.200 -0.318 0.000 2.153 147 E HA -0.228 4.122 4.350 0.000 0.000 0.194 147 E C 2.226 178.629 176.600 -0.329 0.000 0.988 147 E CA 1.335 57.429 56.400 -0.510 0.000 0.811 147 E CB -0.241 28.582 29.700 -1.461 0.000 0.746 147 E HN 0.641 nan 8.360 nan 0.000 0.466 148 A N 1.062 123.862 122.820 -0.034 0.000 1.898 148 A HA -0.059 4.261 4.320 0.000 0.000 0.216 148 A C 2.353 180.035 177.584 0.164 0.000 1.181 148 A CA 1.567 53.762 52.037 0.264 0.000 0.620 148 A CB -0.639 18.591 19.000 0.383 0.000 0.819 148 A HN 0.299 nan 8.150 nan 0.000 0.442 149 A N -0.537 122.329 122.820 0.076 0.000 1.930 149 A HA 0.056 4.376 4.320 0.000 0.000 0.217 149 A C 2.176 179.781 177.584 0.035 0.000 1.175 149 A CA 1.657 53.738 52.037 0.073 0.000 0.627 149 A CB -0.781 18.239 19.000 0.034 0.000 0.815 149 A HN 0.381 nan 8.150 nan 0.000 0.443 150 V N -0.164 119.730 119.914 -0.034 0.000 2.427 150 V HA -0.201 3.919 4.120 0.000 0.000 0.248 150 V C 2.965 179.191 176.094 0.220 0.000 1.051 150 V CA 1.755 64.080 62.300 0.042 0.000 1.048 150 V CB -1.195 30.648 31.823 0.033 0.000 0.666 150 V HN 0.577 nan 8.190 nan 0.000 0.456 151 A N -0.168 122.772 122.820 0.199 0.000 2.067 151 A HA -0.153 4.167 4.320 0.000 0.000 0.219 151 A C 2.385 180.098 177.584 0.215 0.000 1.158 151 A CA 1.332 53.517 52.037 0.247 0.000 0.661 151 A CB -0.389 18.776 19.000 0.276 0.000 0.801 151 A HN 0.521 nan 8.150 nan 0.000 0.452 152 R N -2.369 118.242 120.500 0.185 0.000 2.127 152 R HA 0.065 4.405 4.340 0.000 0.000 0.217 152 R C 1.886 178.262 176.300 0.126 0.000 1.074 152 R CA 1.062 57.251 56.100 0.149 0.000 0.991 152 R CB -0.332 30.054 30.300 0.144 0.000 0.895 152 R HN 0.574 nan 8.270 nan 0.000 0.450 153 F N 0.973 120.890 119.950 -0.055 0.000 2.084 153 F HA -0.016 4.511 4.527 0.000 0.000 0.296 153 F C 0.391 176.045 175.800 -0.244 0.000 1.111 153 F CA 0.959 58.830 58.000 -0.216 0.000 1.224 153 F CB -0.002 38.749 39.000 -0.415 0.000 0.991 153 F HN -0.267 nan 8.300 nan 0.000 0.471 154 F N 0.580 120.624 119.950 0.156 0.000 2.375 154 F HA 0.198 4.725 4.527 0.000 0.000 0.333 154 F C 1.801 177.617 175.800 0.026 0.000 1.104 154 F CA -0.143 57.885 58.000 0.046 0.000 1.149 154 F CB 0.761 39.881 39.000 0.200 0.000 1.190 154 F HN -0.045 nan 8.300 nan 0.000 0.533 155 S N 1.104 116.906 115.700 0.171 0.000 2.402 155 S HA 0.350 4.820 4.470 0.000 0.000 0.229 155 S C 0.585 175.266 174.600 0.133 0.000 1.021 155 S CA 0.545 58.804 58.200 0.099 0.000 0.974 155 S CB -0.215 63.008 63.200 0.037 0.000 0.800 155 S HN 0.841 nan 8.310 nan 0.000 0.484 156 A N 0.030 122.951 122.820 0.167 0.000 2.601 156 A HA 0.743 5.063 4.320 0.000 0.000 0.291 156 A C -0.845 176.833 177.584 0.156 0.000 1.075 156 A CA -0.329 51.801 52.037 0.154 0.000 0.671 156 A CB 1.004 20.065 19.000 0.101 0.000 1.277 156 A HN 1.006 nan 8.150 nan 0.000 0.417 157 S N -1.273 114.523 115.700 0.160 0.000 2.595 157 S HA 0.576 5.046 4.470 0.000 0.000 0.270 157 S C -1.124 173.594 174.600 0.196 0.000 1.145 157 S CA -0.493 57.799 58.200 0.153 0.000 0.825 157 S CB 0.857 64.183 63.200 0.209 0.000 1.107 157 S HN 1.963 nan 8.310 nan 0.000 0.461 158 c N 2.262 120.996 118.600 0.223 0.000 2.264 158 c HA 0.799 5.370 4.570 0.000 0.000 0.324 158 c C -0.560 173.725 174.090 0.325 0.000 1.267 158 c CA -0.053 56.430 56.329 0.257 0.000 1.618 158 c CB -0.726 41.953 42.510 0.282 0.000 2.278 158 c HN 0.693 nan 8.230 nan 0.000 0.499 159 V N 8.677 128.744 119.914 0.256 0.000 2.380 159 V HA 0.297 4.418 4.120 0.000 0.000 0.268 159 V C -2.270 173.937 176.094 0.188 0.000 1.008 159 V CA -1.219 61.206 62.300 0.210 0.000 0.823 159 V CB 0.963 32.834 31.823 0.079 0.000 1.053 159 V HN 0.736 nan 8.190 nan 0.000 0.446 160 P HA 0.256 nan 4.420 nan 0.000 0.265 160 P C 1.184 178.734 177.300 0.418 0.000 1.193 160 P CA 1.614 64.888 63.100 0.291 0.000 0.765 160 P CB 0.851 32.754 31.700 0.339 0.000 0.823 161 G N 1.746 110.766 108.800 0.367 0.000 2.268 161 G HA2 -0.226 3.735 3.960 0.000 0.000 0.240 161 G HA3 -0.226 3.735 3.960 0.000 0.000 0.240 161 G C 0.481 175.446 174.900 0.109 0.000 1.010 161 G CA -0.004 45.288 45.100 0.319 0.000 0.618 161 G HN 0.848 nan 8.290 nan 0.000 0.516 162 A N 0.714 123.581 122.820 0.079 0.000 2.540 162 A HA 0.419 4.739 4.320 0.000 0.000 0.239 162 A C 0.561 178.222 177.584 0.128 0.000 1.061 162 A CA 0.792 52.849 52.037 0.034 0.000 0.758 162 A CB 0.182 19.197 19.000 0.025 0.000 0.991 162 A HN 0.531 nan 8.150 nan 0.000 0.502 163 D N 1.563 122.086 120.400 0.206 0.000 2.412 163 D HA -0.010 4.630 4.640 0.000 0.000 0.257 163 D C 0.924 177.345 176.300 0.201 0.000 1.217 163 D CA 0.432 54.556 54.000 0.206 0.000 0.897 163 D CB 0.603 41.549 40.800 0.244 0.000 1.132 163 D HN 0.608 nan 8.370 nan 0.000 0.493 164 K N 2.449 122.914 120.400 0.109 0.000 2.228 164 K HA -0.012 4.308 4.320 0.000 0.000 0.202 164 K C 1.776 178.395 176.600 0.031 0.000 1.051 164 K CA 0.627 56.966 56.287 0.088 0.000 0.960 164 K CB 0.042 32.582 32.500 0.067 0.000 0.743 164 K HN 0.548 nan 8.250 nan 0.000 0.458 165 G N 0.753 109.547 108.800 -0.009 0.000 2.408 165 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 165 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 165 G C 1.206 176.019 174.900 -0.146 0.000 1.150 165 G CA 0.490 45.556 45.100 -0.058 0.000 0.776 165 G HN 0.364 nan 8.290 nan 0.000 0.542 166 Q N -1.210 118.405 119.800 -0.307 0.000 2.392 166 Q HA 0.260 4.601 4.340 0.000 0.000 0.219 166 Q C -0.246 175.287 176.000 -0.779 0.000 0.895 166 Q CA 0.085 55.495 55.803 -0.655 0.000 0.929 166 Q CB 0.638 28.730 28.738 -1.077 0.000 1.077 166 Q HN 0.475 nan 8.270 nan 0.000 0.532 167 F N 0.948 120.929 119.950 0.052 0.000 2.584 167 F HA 0.334 4.861 4.527 0.000 0.000 0.328 167 F C -1.986 173.857 175.800 0.072 0.000 1.407 167 F CA -2.287 55.755 58.000 0.069 0.000 1.145 167 F CB 1.148 40.191 39.000 0.072 0.000 1.440 167 F HN -0.088 nan 8.300 nan 0.000 0.580 168 P HA -0.098 nan 4.420 nan 0.000 0.230 168 P C 1.004 178.393 177.300 0.148 0.000 1.158 168 P CA 1.134 64.308 63.100 0.125 0.000 0.769 168 P CB 0.407 32.152 31.700 0.075 0.000 0.807 169 N N -0.514 118.296 118.700 0.184 0.000 2.463 169 N HA 0.048 4.788 4.740 0.000 0.000 0.181 169 N C 1.525 177.160 175.510 0.208 0.000 1.078 169 N CA 0.304 53.463 53.050 0.182 0.000 0.902 169 N CB -0.473 38.127 38.487 0.188 0.000 0.970 169 N HN 0.064 nan 8.380 nan 0.000 0.451 170 L N -1.023 120.337 121.223 0.228 0.000 2.592 170 L HA 0.145 4.485 4.340 0.000 0.000 0.227 170 L C 0.723 177.707 176.870 0.190 0.000 1.127 170 L CA 0.088 55.058 54.840 0.217 0.000 0.884 170 L CB 0.262 42.435 42.059 0.190 0.000 1.065 170 L HN 0.311 nan 8.230 nan 0.000 0.457 171 c N -1.746 116.957 118.600 0.171 0.000 3.403 171 c HA 0.100 4.671 4.570 0.000 0.000 0.317 171 c C 2.596 176.763 174.090 0.129 0.000 1.346 171 c CA -0.473 55.944 56.329 0.147 0.000 1.743 171 c CB 0.004 42.590 42.510 0.127 0.000 2.308 171 c HN 0.450 nan 8.230 nan 0.000 0.675 172 R N 1.270 121.845 120.500 0.126 0.000 2.096 172 R HA -0.123 4.218 4.340 0.000 0.000 0.240 172 R C 1.788 178.152 176.300 0.107 0.000 1.139 172 R CA 1.522 57.685 56.100 0.104 0.000 0.952 172 R CB -0.281 30.080 30.300 0.101 0.000 0.854 172 R HN 0.462 nan 8.270 nan 0.000 0.436 173 L N 0.540 121.843 121.223 0.133 0.000 2.465 173 L HA -0.057 4.284 4.340 0.000 0.000 0.224 173 L C 0.839 177.844 176.870 0.225 0.000 1.145 173 L CA -0.076 54.860 54.840 0.159 0.000 0.834 173 L CB -0.184 41.964 42.059 0.148 0.000 0.944 173 L HN 0.336 nan 8.230 nan 0.000 0.451 174 c N -0.204 118.503 118.600 0.178 0.000 2.700 174 c HA 0.228 4.799 4.570 0.000 0.000 0.397 174 c C 1.794 175.837 174.090 -0.078 0.000 1.301 174 c CA -0.090 56.316 56.329 0.128 0.000 2.219 174 c CB 0.925 43.499 42.510 0.106 0.000 2.699 174 c HN 0.519 nan 8.230 nan 0.000 0.669 175 A N 1.186 123.776 122.820 -0.384 0.000 2.343 175 A HA 0.439 4.759 4.320 0.000 0.000 0.223 175 A C 1.186 178.616 177.584 -0.258 0.000 1.214 175 A CA 0.589 52.342 52.037 -0.473 0.000 0.900 175 A CB -0.534 17.837 19.000 -1.048 0.000 0.942 175 A HN 1.071 nan 8.150 nan 0.000 0.507 176 G N 0.194 108.890 108.800 -0.173 0.000 2.630 176 G HA2 0.383 4.343 3.960 0.000 0.000 0.236 176 G HA3 0.383 4.343 3.960 0.000 0.000 0.236 176 G C -0.031 174.828 174.900 -0.069 0.000 1.248 176 G CA 0.402 45.442 45.100 -0.100 0.000 0.844 176 G HN 0.218 nan 8.290 nan 0.000 0.588 177 T N 0.919 115.441 114.554 -0.053 0.000 2.799 177 T HA 0.538 4.888 4.350 0.000 0.000 0.286 177 T C 1.394 176.079 174.700 -0.024 0.000 0.973 177 T CA 0.499 62.577 62.100 -0.037 0.000 1.035 177 T CB 1.121 69.969 68.868 -0.033 0.000 0.932 177 T HN 1.612 nan 8.240 nan 0.000 0.469 178 G N 3.358 112.149 108.800 -0.016 0.000 2.685 178 G HA2 -0.325 3.635 3.960 0.000 0.000 0.329 178 G HA3 -0.325 3.635 3.960 0.000 0.000 0.329 178 G C 0.795 175.691 174.900 -0.007 0.000 1.271 178 G CA 0.290 45.384 45.100 -0.009 0.000 1.003 178 G HN 0.665 nan 8.290 nan 0.000 0.549 179 E N 1.845 122.041 120.200 -0.007 0.000 2.511 179 E HA 0.035 4.385 4.350 0.000 0.000 0.196 179 E C 1.808 178.403 176.600 -0.008 0.000 1.066 179 E CA 0.331 56.728 56.400 -0.004 0.000 0.871 179 E CB -0.172 29.525 29.700 -0.005 0.000 0.863 179 E HN 0.498 nan 8.360 nan 0.000 0.520 180 N N 0.745 119.435 118.700 -0.016 0.000 2.236 180 N HA -0.024 4.716 4.740 0.000 0.000 0.196 180 N C 0.392 175.890 175.510 -0.021 0.000 1.114 180 N CA 0.009 53.044 53.050 -0.025 0.000 0.859 180 N CB 0.595 39.061 38.487 -0.036 0.000 0.982 180 N HN 0.084 nan 8.380 nan 0.000 0.493 181 K N 0.827 121.221 120.400 -0.011 0.000 2.447 181 K HA -0.011 4.309 4.320 0.000 0.000 0.281 181 K C 0.588 177.204 176.600 0.028 0.000 1.031 181 K CA 0.184 56.470 56.287 -0.001 0.000 1.019 181 K CB 0.396 32.898 32.500 0.004 0.000 0.918 181 K HN 0.185 nan 8.250 nan 0.000 0.476 182 c N 2.850 121.478 118.600 0.046 0.000 4.392 182 c HA -0.214 4.356 4.570 0.000 0.000 0.280 182 c C 0.524 174.673 174.090 0.097 0.000 1.381 182 c CA 0.296 56.681 56.329 0.093 0.000 1.871 182 c CB -2.379 40.193 42.510 0.103 0.000 1.323 182 c HN 0.894 nan 8.230 nan 0.000 0.772 183 A N -0.119 122.731 122.820 0.049 0.000 2.407 183 A HA 0.514 4.834 4.320 0.000 0.000 0.248 183 A C -0.136 177.454 177.584 0.009 0.000 1.082 183 A CA 0.163 52.216 52.037 0.027 0.000 0.785 183 A CB -0.010 18.968 19.000 -0.037 0.000 1.020 183 A HN 1.123 nan 8.150 nan 0.000 0.489 184 F N 3.144 123.013 119.950 -0.134 0.000 2.659 184 F HA 0.385 4.913 4.527 0.000 0.000 0.360 184 F C 0.861 176.185 175.800 -0.794 0.000 1.218 184 F CA 1.015 58.881 58.000 -0.223 0.000 1.317 184 F CB -0.425 38.548 39.000 -0.046 0.000 1.697 184 F HN 0.711 nan 8.300 nan 0.000 0.637 185 S N -0.885 114.015 115.700 -1.333 0.000 2.643 185 S HA 0.189 4.659 4.470 0.000 0.000 0.266 185 S C 0.465 174.556 174.600 -0.847 0.000 1.130 185 S CA -0.468 56.977 58.200 -1.258 0.000 0.817 185 S CB 0.895 63.803 63.200 -0.486 0.000 1.107 185 S HN -0.057 nan 8.310 nan 0.000 0.471 186 S N 0.857 116.314 115.700 -0.404 0.000 2.469 186 S HA -0.094 4.376 4.470 0.000 0.000 0.238 186 S C 1.785 176.344 174.600 -0.068 0.000 0.998 186 S CA 1.184 59.334 58.200 -0.084 0.000 0.957 186 S CB -0.459 62.731 63.200 -0.016 0.000 0.764 186 S HN 0.607 nan 8.310 nan 0.000 0.514 187 Q N 0.828 120.558 119.800 -0.118 0.000 2.181 187 Q HA -0.089 4.251 4.340 0.000 0.000 0.205 187 Q C 0.931 176.891 176.000 -0.066 0.000 0.980 187 Q CA 0.933 56.688 55.803 -0.081 0.000 0.862 187 Q CB -0.316 28.370 28.738 -0.087 0.000 0.905 187 Q HN 0.514 nan 8.270 nan 0.000 0.429 188 E N 1.410 121.569 120.200 -0.068 0.000 2.089 188 E HA 0.105 4.455 4.350 0.000 0.000 0.284 188 E C -2.089 174.528 176.600 0.030 0.000 1.023 188 E CA -2.332 54.053 56.400 -0.025 0.000 0.819 188 E CB 1.319 31.031 29.700 0.020 0.000 1.076 188 E HN -0.151 nan 8.360 nan 0.000 0.396 189 P HA -0.101 nan 4.420 nan 0.000 0.225 189 P C -0.196 177.225 177.300 0.201 0.000 1.148 189 P CA 0.863 63.975 63.100 0.019 0.000 0.779 189 P CB 0.103 31.748 31.700 -0.092 0.000 0.780 190 Y N -2.103 118.245 120.300 0.080 0.000 2.532 190 Y HA 0.278 4.828 4.550 0.000 0.000 0.283 190 Y C 0.738 176.695 175.900 0.094 0.000 1.181 190 Y CA -1.980 56.163 58.100 0.072 0.000 1.256 190 Y CB -1.402 37.093 38.460 0.058 0.000 1.112 190 Y HN -0.071 nan 8.280 nan 0.000 0.521 191 F N 0.431 120.434 119.950 0.088 0.000 2.389 191 F HA 0.455 4.982 4.527 0.000 0.000 0.337 191 F C 1.067 176.834 175.800 -0.055 0.000 1.112 191 F CA 0.021 57.998 58.000 -0.039 0.000 1.192 191 F CB 0.695 39.617 39.000 -0.130 0.000 1.185 191 F HN 0.008 nan 8.300 nan 0.000 0.552 192 S N 3.164 118.134 115.700 -1.217 0.000 3.769 192 S HA -0.303 4.167 4.470 0.000 0.000 0.656 192 S C 0.685 175.068 174.600 -0.361 0.000 1.960 192 S CA 0.441 58.063 58.200 -0.963 0.000 2.104 192 S CB -0.911 61.776 63.200 -0.855 0.000 0.328 192 S HN 0.827 nan 8.310 nan 0.000 1.640 193 Y N 1.159 121.348 120.300 -0.185 0.000 2.002 193 Y HA -0.193 4.357 4.550 0.000 0.000 0.268 193 Y C 3.043 178.912 175.900 -0.052 0.000 1.177 193 Y CA 2.237 60.279 58.100 -0.097 0.000 1.111 193 Y CB -1.410 36.980 38.460 -0.118 0.000 0.952 193 Y HN 0.676 nan 8.280 nan 0.000 0.491 194 S N -0.397 115.389 115.700 0.143 0.000 2.383 194 S HA -0.169 4.301 4.470 0.000 0.000 0.229 194 S C 2.369 177.043 174.600 0.123 0.000 1.030 194 S CA 1.353 59.628 58.200 0.125 0.000 1.002 194 S CB -0.986 62.272 63.200 0.098 0.000 0.829 194 S HN 0.632 nan 8.310 nan 0.000 0.467 195 G N 0.396 109.252 108.800 0.093 0.000 2.408 195 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 195 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 195 G C 1.613 176.552 174.900 0.064 0.000 1.150 195 G CA 0.850 46.036 45.100 0.143 0.000 0.776 195 G HN 0.639 nan 8.290 nan 0.000 0.542 196 A N 0.359 123.195 122.820 0.026 0.000 1.898 196 A HA 0.125 4.445 4.320 0.000 0.000 0.216 196 A C 2.138 179.686 177.584 -0.061 0.000 1.181 196 A CA 1.394 53.410 52.037 -0.036 0.000 0.620 196 A CB -0.540 18.470 19.000 0.017 0.000 0.819 196 A HN 0.322 nan 8.150 nan 0.000 0.442 197 F N 0.884 120.744 119.950 -0.150 0.000 2.126 197 F HA -0.157 4.370 4.527 0.000 0.000 0.299 197 F C 2.132 177.800 175.800 -0.219 0.000 1.096 197 F CA 2.040 59.922 58.000 -0.197 0.000 1.255 197 F CB -0.305 38.582 39.000 -0.189 0.000 0.997 197 F HN 0.228 nan 8.300 nan 0.000 0.479 198 K N -0.431 119.836 120.400 -0.223 0.000 2.057 198 K HA -0.247 4.073 4.320 0.000 0.000 0.207 198 K C 2.504 178.803 176.600 -0.502 0.000 1.049 198 K CA 1.508 57.623 56.287 -0.286 0.000 0.931 198 K CB -0.816 31.674 32.500 -0.017 0.000 0.714 198 K HN 0.477 nan 8.250 nan 0.000 0.440 199 c N 0.925 118.990 118.600 -0.893 0.000 2.403 199 c HA -0.126 4.444 4.570 0.000 0.000 0.279 199 c C 2.432 176.183 174.090 -0.565 0.000 1.269 199 c CA 0.962 56.508 56.329 -1.304 0.000 1.774 199 c CB -0.882 40.966 42.510 -1.103 0.000 1.993 199 c HN 0.621 nan 8.230 nan 0.000 0.496 200 L N 0.926 121.902 121.223 -0.412 0.000 2.102 200 L HA 0.162 4.502 4.340 0.000 0.000 0.202 200 L C 2.808 179.544 176.870 -0.223 0.000 1.076 200 L CA 1.535 56.219 54.840 -0.261 0.000 0.761 200 L CB -0.878 41.067 42.059 -0.189 0.000 0.921 200 L HN 0.207 nan 8.230 nan 0.000 0.444 201 R N -0.006 120.272 120.500 -0.370 0.000 2.105 201 R HA -0.159 4.181 4.340 0.000 0.000 0.239 201 R C 1.622 177.847 176.300 -0.125 0.000 1.135 201 R CA 1.602 57.547 56.100 -0.257 0.000 0.967 201 R CB -0.632 29.408 30.300 -0.433 0.000 0.861 201 R HN 0.452 nan 8.270 nan 0.000 0.442 202 D N -1.210 119.114 120.400 -0.125 0.000 2.264 202 D HA -0.021 4.620 4.640 0.000 0.000 0.208 202 D C 1.315 177.597 176.300 -0.030 0.000 0.966 202 D CA 1.392 55.367 54.000 -0.042 0.000 0.864 202 D CB 0.106 40.924 40.800 0.030 0.000 0.933 202 D HN 0.509 nan 8.370 nan 0.000 0.499 203 G N -0.159 108.608 108.800 -0.054 0.000 2.179 203 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 203 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 203 G C 1.229 176.112 174.900 -0.028 0.000 0.990 203 G CA 0.566 45.645 45.100 -0.035 0.000 0.646 203 G HN 0.495 nan 8.290 nan 0.000 0.517 204 A N -0.065 122.736 122.820 -0.032 0.000 1.969 204 A HA 0.559 4.879 4.320 0.000 0.000 0.218 204 A C 1.738 179.300 177.584 -0.036 0.000 1.169 204 A CA 2.351 54.387 52.037 -0.002 0.000 0.635 204 A CB -0.251 18.789 19.000 0.066 0.000 0.810 204 A HN 1.857 nan 8.150 nan 0.000 0.445 205 G N -2.330 106.415 108.800 -0.091 0.000 2.735 205 G HA2 0.478 4.439 3.960 0.000 0.000 0.301 205 G HA3 0.478 4.439 3.960 0.000 0.000 0.301 205 G C -0.523 174.325 174.900 -0.086 0.000 1.279 205 G CA 0.001 45.036 45.100 -0.108 0.000 1.019 205 G HN 0.020 nan 8.290 nan 0.000 0.497 206 D N -1.508 118.833 120.400 -0.099 0.000 2.454 206 D HA 0.129 4.769 4.640 0.000 0.000 0.219 206 D C 0.056 176.381 176.300 0.042 0.000 1.081 206 D CA 0.497 54.487 54.000 -0.017 0.000 0.867 206 D CB 1.882 42.605 40.800 -0.129 0.000 1.054 206 D HN 0.167 nan 8.370 nan 0.000 0.500 207 V N 0.534 120.362 119.914 -0.144 0.000 2.777 207 V HA 0.671 4.791 4.120 0.000 0.000 0.306 207 V C -1.800 173.984 176.094 -0.516 0.000 1.112 207 V CA -0.727 61.410 62.300 -0.272 0.000 0.917 207 V CB 1.814 33.452 31.823 -0.309 0.000 1.018 207 V HN 0.047 nan 8.190 nan 0.000 0.426 208 A N 6.399 128.965 122.820 -0.423 0.000 2.287 208 A HA 0.840 5.160 4.320 0.000 0.000 0.317 208 A C -1.119 176.248 177.584 -0.362 0.000 1.220 208 A CA -0.332 51.502 52.037 -0.339 0.000 0.835 208 A CB 0.523 19.484 19.000 -0.065 0.000 1.180 208 A HN 0.754 nan 8.150 nan 0.000 0.500 209 F N 4.025 123.931 119.950 -0.072 0.000 2.334 209 F HA 0.515 5.042 4.527 0.000 0.000 0.365 209 F C 0.584 176.441 175.800 0.096 0.000 1.124 209 F CA -0.478 57.531 58.000 0.015 0.000 1.166 209 F CB 0.157 39.162 39.000 0.008 0.000 1.355 209 F HN 0.575 nan 8.300 nan 0.000 0.532 210 I N -0.551 120.180 120.570 0.269 0.000 3.550 210 I HA 0.629 4.800 4.170 0.000 0.000 0.307 210 I C -0.793 175.452 176.117 0.214 0.000 1.178 210 I CA -1.581 59.886 61.300 0.277 0.000 1.001 210 I CB 2.004 40.094 38.000 0.150 0.000 1.360 210 I HN 0.251 nan 8.210 nan 0.000 0.477 211 R N 0.588 121.121 120.500 0.055 0.000 2.598 211 R HA 0.311 4.651 4.340 0.000 0.000 0.279 211 R C 0.383 176.551 176.300 -0.220 0.000 0.984 211 R CA -0.048 55.997 56.100 -0.092 0.000 0.999 211 R CB 1.797 31.764 30.300 -0.554 0.000 1.114 211 R HN 0.811 nan 8.270 nan 0.000 0.493 212 E N 1.310 121.394 120.200 -0.193 0.000 2.070 212 E HA -0.237 4.113 4.350 0.000 0.000 0.197 212 E C 1.380 177.747 176.600 -0.388 0.000 1.004 212 E CA 2.240 58.416 56.400 -0.374 0.000 0.805 212 E CB -0.389 28.857 29.700 -0.756 0.000 0.744 212 E HN 0.733 nan 8.360 nan 0.000 0.451 213 S N -0.427 115.029 115.700 -0.407 0.000 2.603 213 S HA -0.013 4.457 4.470 0.000 0.000 0.229 213 S C 1.682 176.140 174.600 -0.236 0.000 0.972 213 S CA 0.858 58.887 58.200 -0.285 0.000 0.935 213 S CB -0.528 62.445 63.200 -0.378 0.000 0.769 213 S HN 0.256 nan 8.310 nan 0.000 0.536 214 T N 2.266 116.601 114.554 -0.364 0.000 2.701 214 T HA -0.058 4.292 4.350 0.000 0.000 0.263 214 T C 1.894 176.277 174.700 -0.528 0.000 1.040 214 T CA 1.326 63.181 62.100 -0.408 0.000 1.147 214 T CB -0.736 67.881 68.868 -0.419 0.000 0.865 214 T HN 0.312 nan 8.240 nan 0.000 0.426 215 V N 0.863 120.302 119.914 -0.792 0.000 2.380 215 V HA -0.201 3.920 4.120 0.000 0.000 0.251 215 V C 1.942 177.678 176.094 -0.596 0.000 1.063 215 V CA 1.846 63.540 62.300 -1.009 0.000 1.055 215 V CB -0.694 30.526 31.823 -1.006 0.000 0.657 215 V HN 0.524 nan 8.190 nan 0.000 0.455 216 F N 0.296 120.066 119.950 -0.300 0.000 2.293 216 F HA 0.042 4.569 4.527 0.000 0.000 0.297 216 F C 2.397 178.111 175.800 -0.143 0.000 1.089 216 F CA 1.546 59.441 58.000 -0.175 0.000 1.377 216 F CB -0.276 38.627 39.000 -0.162 0.000 1.051 216 F HN 0.205 nan 8.300 nan 0.000 0.511 217 E N 0.050 120.245 120.200 -0.007 0.000 2.112 217 E HA -0.151 4.199 4.350 0.000 0.000 0.190 217 E C 1.316 177.903 176.600 -0.021 0.000 0.979 217 E CA 1.257 57.636 56.400 -0.035 0.000 0.814 217 E CB -0.064 29.582 29.700 -0.090 0.000 0.762 217 E HN 0.289 nan 8.360 nan 0.000 0.460 218 D N -0.263 120.116 120.400 -0.035 0.000 2.213 218 D HA 0.054 4.694 4.640 0.000 0.000 0.205 218 D C -0.023 176.316 176.300 0.065 0.000 0.961 218 D CA 0.708 54.739 54.000 0.051 0.000 0.853 218 D CB 0.433 41.344 40.800 0.186 0.000 0.967 218 D HN 0.012 nan 8.370 nan 0.000 0.496 219 L N 0.891 122.133 121.223 0.032 0.000 2.345 219 L HA 0.284 4.624 4.340 0.000 0.000 0.274 219 L C 0.697 177.579 176.870 0.021 0.000 0.999 219 L CA -0.364 54.500 54.840 0.039 0.000 0.849 219 L CB 1.942 44.040 42.059 0.066 0.000 1.220 219 L HN -0.142 nan 8.230 nan 0.000 0.422 220 S N -1.015 114.707 115.700 0.036 0.000 2.593 220 S HA 0.018 4.488 4.470 0.000 0.000 0.217 220 S C 0.236 174.863 174.600 0.045 0.000 0.966 220 S CA -0.299 57.927 58.200 0.044 0.000 0.914 220 S CB -0.147 63.074 63.200 0.036 0.000 0.776 220 S HN 0.640 nan 8.310 nan 0.000 0.523 221 D N 1.808 122.232 120.400 0.040 0.000 2.303 221 D HA 0.249 4.889 4.640 0.000 0.000 0.236 221 D C 1.069 177.392 176.300 0.039 0.000 1.068 221 D CA -0.579 53.444 54.000 0.038 0.000 0.830 221 D CB 1.420 42.240 40.800 0.033 0.000 1.109 221 D HN 0.315 nan 8.370 nan 0.000 0.496 222 E N 2.874 123.099 120.200 0.042 0.000 2.171 222 E HA -0.268 4.082 4.350 0.000 0.000 0.197 222 E C 1.582 178.201 176.600 0.031 0.000 0.997 222 E CA 1.243 57.668 56.400 0.041 0.000 0.810 222 E CB -0.177 29.551 29.700 0.047 0.000 0.738 222 E HN 0.369 nan 8.360 nan 0.000 0.467 223 A N 0.960 123.796 122.820 0.026 0.000 2.015 223 A HA -0.171 4.150 4.320 0.000 0.000 0.219 223 A C 1.922 179.518 177.584 0.021 0.000 1.163 223 A CA 1.454 53.501 52.037 0.017 0.000 0.646 223 A CB -0.299 18.708 19.000 0.011 0.000 0.806 223 A HN 0.298 nan 8.150 nan 0.000 0.448 224 E N -0.674 119.552 120.200 0.043 0.000 2.122 224 E HA -0.027 4.323 4.350 0.000 0.000 0.190 224 E C 2.195 178.888 176.600 0.156 0.000 0.977 224 E CA 0.473 56.923 56.400 0.084 0.000 0.820 224 E CB -0.018 29.744 29.700 0.102 0.000 0.770 224 E HN 0.505 nan 8.360 nan 0.000 0.462 225 R N 0.682 121.244 120.500 0.103 0.000 2.189 225 R HA -0.068 4.272 4.340 0.000 0.000 0.218 225 R C 1.155 177.502 176.300 0.079 0.000 1.074 225 R CA 0.789 56.944 56.100 0.091 0.000 0.991 225 R CB 0.039 30.280 30.300 -0.097 0.000 0.883 225 R HN 0.084 nan 8.270 nan 0.000 0.457 226 D N 1.073 121.495 120.400 0.037 0.000 2.310 226 D HA -0.111 4.529 4.640 0.000 0.000 0.212 226 D C 1.034 177.311 176.300 -0.038 0.000 0.965 226 D CA 0.982 54.984 54.000 0.004 0.000 0.879 226 D CB 0.110 40.907 40.800 -0.005 0.000 0.921 226 D HN 0.345 nan 8.370 nan 0.000 0.510 227 E N -1.063 119.092 120.200 -0.075 0.000 2.489 227 E HA -0.020 4.330 4.350 0.000 0.000 0.193 227 E C -0.214 176.079 176.600 -0.512 0.000 1.057 227 E CA 0.177 56.405 56.400 -0.285 0.000 0.866 227 E CB 0.388 29.866 29.700 -0.369 0.000 0.916 227 E HN 0.327 nan 8.360 nan 0.000 0.500 228 Y N 0.312 120.595 120.300 -0.028 0.000 2.562 228 Y HA 0.415 4.966 4.550 0.000 0.000 0.343 228 Y C 0.288 176.162 175.900 -0.043 0.000 1.025 228 Y CA -0.904 57.184 58.100 -0.020 0.000 1.082 228 Y CB 1.788 40.268 38.460 0.033 0.000 1.264 228 Y HN -0.222 nan 8.280 nan 0.000 0.478 229 E N 1.136 121.412 120.200 0.127 0.000 2.429 229 E HA 0.614 4.964 4.350 0.000 0.000 0.276 229 E C -1.619 175.003 176.600 0.037 0.000 0.953 229 E CA -0.933 55.490 56.400 0.038 0.000 0.787 229 E CB 2.876 32.557 29.700 -0.032 0.000 1.307 229 E HN 0.416 nan 8.360 nan 0.000 0.458 230 L N 1.401 122.637 121.223 0.023 0.000 2.330 230 L HA 0.529 4.869 4.340 0.000 0.000 0.271 230 L C -0.631 176.247 176.870 0.014 0.000 1.013 230 L CA -0.954 53.906 54.840 0.033 0.000 0.816 230 L CB 1.018 43.116 42.059 0.066 0.000 1.287 230 L HN 0.281 nan 8.230 nan 0.000 0.435 231 L N 1.406 122.651 121.223 0.037 0.000 2.272 231 L HA 0.412 4.752 4.340 0.000 0.000 0.289 231 L C -0.690 176.214 176.870 0.057 0.000 1.032 231 L CA -0.510 54.353 54.840 0.039 0.000 0.810 231 L CB 1.495 43.601 42.059 0.078 0.000 1.205 231 L HN 0.646 nan 8.230 nan 0.000 0.422 232 c N 3.723 122.340 118.600 0.029 0.000 2.405 232 c HA 0.311 4.881 4.570 0.000 0.000 0.365 232 c C -1.066 173.040 174.090 0.028 0.000 1.233 232 c CA -1.030 55.307 56.329 0.014 0.000 2.230 232 c CB 0.930 43.434 42.510 -0.011 0.000 2.443 232 c HN 0.601 nan 8.230 nan 0.000 0.556 233 P HA -0.011 nan 4.420 nan 0.000 0.242 233 P C 0.527 177.849 177.300 0.037 0.000 1.197 233 P CA 1.036 64.160 63.100 0.040 0.000 0.765 233 P CB -0.113 31.597 31.700 0.016 0.000 0.936 234 D N -1.570 118.839 120.400 0.016 0.000 2.325 234 D HA -0.015 4.625 4.640 0.000 0.000 0.225 234 D C -0.070 176.246 176.300 0.026 0.000 1.096 234 D CA -0.482 53.529 54.000 0.018 0.000 0.844 234 D CB -1.111 39.689 40.800 -0.001 0.000 0.925 234 D HN -0.147 nan 8.370 nan 0.000 0.513 235 N N -0.177 118.544 118.700 0.035 0.000 2.758 235 N HA -0.129 4.611 4.740 0.000 0.000 0.248 235 N C -0.855 174.661 175.510 0.011 0.000 1.076 235 N CA 1.176 54.246 53.050 0.033 0.000 0.696 235 N CB -2.118 36.395 38.487 0.043 0.000 0.979 235 N HN 0.382 nan 8.380 nan 0.000 0.550 236 T N -0.482 114.073 114.554 0.001 0.000 2.942 236 T HA 0.611 4.961 4.350 0.000 0.000 0.289 236 T C 0.552 175.237 174.700 -0.025 0.000 1.044 236 T CA -0.835 61.256 62.100 -0.014 0.000 1.023 236 T CB 2.340 71.199 68.868 -0.015 0.000 1.123 236 T HN 0.030 nan 8.240 nan 0.000 0.512 237 R N 0.720 121.197 120.500 -0.040 0.000 2.589 237 R HA 0.687 5.027 4.340 0.000 0.000 0.293 237 R C -0.627 175.653 176.300 -0.032 0.000 0.963 237 R CA -0.842 55.229 56.100 -0.050 0.000 0.905 237 R CB 1.700 31.948 30.300 -0.086 0.000 1.144 237 R HN 0.499 nan 8.270 nan 0.000 0.459 238 K N 1.993 122.382 120.400 -0.019 0.000 2.508 238 K HA 0.409 4.729 4.320 0.000 0.000 0.260 238 K C -2.698 173.908 176.600 0.010 0.000 0.949 238 K CA -2.108 54.175 56.287 -0.006 0.000 0.834 238 K CB 2.546 35.045 32.500 -0.002 0.000 1.365 238 K HN 0.259 nan 8.250 nan 0.000 0.437 239 P HA -0.094 nan 4.420 nan 0.000 0.268 239 P C 0.920 178.262 177.300 0.071 0.000 1.208 239 P CA -0.305 62.815 63.100 0.033 0.000 0.777 239 P CB 0.458 32.178 31.700 0.033 0.000 0.875 240 V N -0.470 119.484 119.914 0.066 0.000 2.594 240 V HA -0.203 3.917 4.120 0.000 0.000 0.253 240 V C 1.383 177.670 176.094 0.322 0.000 1.069 240 V CA 2.236 64.586 62.300 0.083 0.000 1.082 240 V CB -1.395 30.351 31.823 -0.128 0.000 0.680 240 V HN 0.548 nan 8.190 nan 0.000 0.469 241 D N -0.381 120.235 120.400 0.359 0.000 2.348 241 D HA -0.082 4.559 4.640 0.000 0.000 0.211 241 D C 1.296 177.705 176.300 0.183 0.000 0.998 241 D CA 0.361 54.688 54.000 0.544 0.000 0.873 241 D CB -0.345 40.721 40.800 0.444 0.000 0.925 241 D HN 0.386 nan 8.370 nan 0.000 0.524 242 K N 1.134 121.591 120.400 0.095 0.000 3.041 242 K HA 0.112 4.432 4.320 0.000 0.000 0.243 242 K C 0.814 177.365 176.600 -0.083 0.000 1.167 242 K CA -0.394 55.849 56.287 -0.073 0.000 1.235 242 K CB -0.767 31.710 32.500 -0.037 0.000 1.205 242 K HN 0.351 nan 8.250 nan 0.000 0.448 243 F N -0.141 119.791 119.950 -0.030 0.000 2.234 243 F HA 0.002 4.529 4.527 0.000 0.000 0.299 243 F C 1.576 177.245 175.800 -0.219 0.000 1.087 243 F CA 0.494 58.446 58.000 -0.080 0.000 1.340 243 F CB -0.339 38.633 39.000 -0.047 0.000 1.031 243 F HN -0.108 nan 8.300 nan 0.000 0.500 244 K N 0.482 120.471 120.400 -0.685 0.000 2.152 244 K HA -0.152 4.168 4.320 0.000 0.000 0.206 244 K C 1.102 177.621 176.600 -0.135 0.000 1.048 244 K CA 1.700 57.663 56.287 -0.540 0.000 0.933 244 K CB -0.356 31.860 32.500 -0.474 0.000 0.721 244 K HN 0.358 nan 8.250 nan 0.000 0.447 245 D N -0.838 119.478 120.400 -0.139 0.000 2.339 245 D HA -0.000 4.640 4.640 0.000 0.000 0.217 245 D C -0.098 176.151 176.300 -0.086 0.000 1.050 245 D CA 0.462 54.407 54.000 -0.091 0.000 0.856 245 D CB 0.419 41.166 40.800 -0.089 0.000 0.922 245 D HN 0.068 nan 8.370 nan 0.000 0.518 246 c N 2.739 121.317 118.600 -0.038 0.000 3.482 246 c HA 0.188 4.758 4.570 0.000 0.000 0.208 246 c C -0.508 173.625 174.090 0.072 0.000 1.306 246 c CA -0.558 55.761 56.329 -0.017 0.000 1.254 246 c CB -1.016 41.506 42.510 0.020 0.000 1.832 246 c HN 0.355 nan 8.230 nan 0.000 0.554 247 H N 0.506 119.590 119.070 0.023 0.000 2.907 247 H HA 0.572 5.128 4.556 0.000 0.000 0.361 247 H C -0.520 174.874 175.328 0.109 0.000 1.194 247 H CA -0.810 55.291 56.048 0.089 0.000 1.152 247 H CB 1.036 30.869 29.762 0.118 0.000 1.867 247 H HN 0.144 nan 8.280 nan 0.000 0.561 248 L N 0.177 121.555 121.223 0.259 0.000 2.408 248 L HA 0.451 4.791 4.340 0.000 0.000 0.215 248 L C 0.709 177.695 176.870 0.192 0.000 1.081 248 L CA 1.218 56.157 54.840 0.164 0.000 0.840 248 L CB -0.194 41.962 42.059 0.162 0.000 1.002 248 L HN 0.906 nan 8.230 nan 0.000 0.468 249 A N -0.825 122.191 122.820 0.326 0.000 2.599 249 A HA 0.627 4.947 4.320 0.000 0.000 0.294 249 A C -0.860 176.842 177.584 0.197 0.000 1.055 249 A CA -0.680 51.501 52.037 0.239 0.000 0.683 249 A CB 1.029 20.052 19.000 0.038 0.000 1.278 249 A HN -0.008 nan 8.150 nan 0.000 0.412 250 R N 0.777 121.313 120.500 0.061 0.000 2.295 250 R HA 0.694 5.034 4.340 0.000 0.000 0.324 250 R C -0.942 175.222 176.300 -0.226 0.000 0.968 250 R CA -0.304 55.670 56.100 -0.211 0.000 0.837 250 R CB 1.232 31.401 30.300 -0.218 0.000 1.133 250 R HN 1.289 nan 8.270 nan 0.000 0.450 251 V N 1.620 121.289 119.914 -0.409 0.000 2.962 251 V HA 0.729 4.849 4.120 0.000 0.000 0.313 251 V C -2.668 173.194 176.094 -0.385 0.000 1.099 251 V CA -2.686 59.350 62.300 -0.439 0.000 0.971 251 V CB 1.839 33.218 31.823 -0.741 0.000 1.028 251 V HN 0.729 nan 8.190 nan 0.000 0.430 252 P HA 0.248 nan 4.420 nan 0.000 0.274 252 P C 0.017 177.365 177.300 0.080 0.000 1.237 252 P CA 0.103 62.976 63.100 -0.378 0.000 0.793 252 P CB 0.968 32.322 31.700 -0.578 0.000 0.977 253 S N 0.779 116.597 115.700 0.197 0.000 2.584 253 S HA 0.093 4.563 4.470 0.000 0.000 0.270 253 S C 0.350 175.325 174.600 0.623 0.000 1.346 253 S CA -0.346 58.147 58.200 0.490 0.000 1.018 253 S CB -0.618 62.559 63.200 -0.038 0.000 0.899 253 S HN 0.450 nan 8.310 nan 0.000 0.542 254 H N 0.512 119.913 119.070 0.551 0.000 3.107 254 H HA 0.321 4.878 4.556 0.000 0.000 0.342 254 H C 0.496 176.035 175.328 0.352 0.000 1.076 254 H CA 0.411 56.725 56.048 0.444 0.000 1.356 254 H CB 0.225 30.242 29.762 0.426 0.000 1.281 254 H HN 0.924 nan 8.280 nan 0.000 0.604 255 A N 2.183 125.230 122.820 0.378 0.000 2.572 255 A HA 0.433 4.754 4.320 0.000 0.000 0.295 255 A C -0.795 176.904 177.584 0.192 0.000 1.072 255 A CA -0.767 51.397 52.037 0.211 0.000 0.691 255 A CB 1.262 20.166 19.000 -0.159 0.000 1.291 255 A HN 0.432 nan 8.150 nan 0.000 0.404 256 V N 1.731 121.777 119.914 0.220 0.000 2.555 256 V HA 0.418 4.538 4.120 0.000 0.000 0.286 256 V C 0.552 176.640 176.094 -0.010 0.000 1.044 256 V CA 0.087 62.471 62.300 0.141 0.000 1.026 256 V CB 0.775 32.741 31.823 0.238 0.000 0.981 256 V HN 1.078 nan 8.190 nan 0.000 0.480 257 V N 2.140 122.004 119.914 -0.082 0.000 2.919 257 V HA 1.095 5.215 4.120 0.000 0.000 0.316 257 V C -0.114 175.902 176.094 -0.130 0.000 1.077 257 V CA -0.401 61.840 62.300 -0.099 0.000 0.977 257 V CB 1.641 33.414 31.823 -0.082 0.000 1.039 257 V HN 1.232 nan 8.190 nan 0.000 0.441 258 A N 2.134 124.897 122.820 -0.094 0.000 2.588 258 A HA 0.775 5.095 4.320 0.000 0.000 0.290 258 A C -0.393 177.158 177.584 -0.054 0.000 1.136 258 A CA -1.207 50.778 52.037 -0.086 0.000 0.681 258 A CB 1.229 20.191 19.000 -0.064 0.000 1.282 258 A HN 0.914 nan 8.150 nan 0.000 0.421 259 R N 0.299 120.774 120.500 -0.043 0.000 2.698 259 R HA 0.208 4.548 4.340 0.000 0.000 0.266 259 R C 0.863 177.154 176.300 -0.016 0.000 1.026 259 R CA 0.435 56.522 56.100 -0.022 0.000 1.102 259 R CB 0.405 30.695 30.300 -0.016 0.000 0.978 259 R HN 0.694 nan 8.270 nan 0.000 0.436 260 S N 0.579 116.274 115.700 -0.009 0.000 2.423 260 S HA -0.025 4.446 4.470 0.000 0.000 0.231 260 S C 0.492 175.088 174.600 -0.006 0.000 1.014 260 S CA 0.571 58.766 58.200 -0.008 0.000 0.965 260 S CB 0.389 63.586 63.200 -0.006 0.000 0.785 260 S HN 0.323 nan 8.310 nan 0.000 0.495 261 V N 2.740 122.651 119.914 -0.004 0.000 2.577 261 V HA 0.376 4.496 4.120 0.000 0.000 0.303 261 V C -0.558 175.534 176.094 -0.002 0.000 1.042 261 V CA -1.182 61.116 62.300 -0.002 0.000 0.872 261 V CB 1.541 33.364 31.823 -0.001 0.000 0.998 261 V HN 0.351 nan 8.190 nan 0.000 0.423 262 N N 3.135 121.835 118.700 -0.001 0.000 2.714 262 N HA -0.167 4.573 4.740 0.000 0.000 0.253 262 N C 1.163 176.670 175.510 -0.004 0.000 1.024 262 N CA 0.882 53.932 53.050 -0.000 0.000 0.726 262 N CB -0.596 37.891 38.487 -0.001 0.000 0.908 262 N HN 1.068 nan 8.380 nan 0.000 0.542 263 G N -0.100 108.698 108.800 -0.003 0.000 2.683 263 G HA2 -0.071 3.889 3.960 0.000 0.000 0.213 263 G HA3 -0.071 3.889 3.960 0.000 0.000 0.213 263 G C 0.733 175.631 174.900 -0.003 0.000 1.142 263 G CA 0.553 45.647 45.100 -0.010 0.000 0.793 263 G HN 0.446 nan 8.290 nan 0.000 0.534 264 K N -0.396 120.010 120.400 0.011 0.000 3.251 264 K HA -0.198 4.122 4.320 0.000 0.000 0.282 264 K C 1.117 177.746 176.600 0.048 0.000 1.201 264 K CA 0.744 57.047 56.287 0.025 0.000 0.827 264 K CB -1.299 31.213 32.500 0.020 0.000 1.286 264 K HN 0.509 nan 8.250 nan 0.000 0.503 265 E N 0.865 121.092 120.200 0.045 0.000 2.070 265 E HA -0.237 4.113 4.350 0.000 0.000 0.197 265 E C 1.279 177.952 176.600 0.122 0.000 1.004 265 E CA 1.906 58.347 56.400 0.068 0.000 0.805 265 E CB -0.050 29.673 29.700 0.038 0.000 0.744 265 E HN 0.320 nan 8.360 nan 0.000 0.451 266 D N 0.026 120.489 120.400 0.105 0.000 2.104 266 D HA -0.141 4.499 4.640 0.000 0.000 0.194 266 D C 1.840 178.236 176.300 0.161 0.000 0.994 266 D CA 1.527 55.612 54.000 0.142 0.000 0.830 266 D CB -0.214 40.644 40.800 0.097 0.000 0.959 266 D HN 0.201 nan 8.370 nan 0.000 0.452 267 A N -0.015 122.870 122.820 0.108 0.000 1.930 267 A HA -0.117 4.203 4.320 0.000 0.000 0.217 267 A C 2.287 179.935 177.584 0.106 0.000 1.175 267 A CA 0.887 52.976 52.037 0.087 0.000 0.627 267 A CB -0.662 18.371 19.000 0.055 0.000 0.815 267 A HN 0.219 nan 8.150 nan 0.000 0.443 268 I N -1.650 119.003 120.570 0.138 0.000 2.142 268 I HA -0.282 3.889 4.170 0.000 0.000 0.240 268 I C 2.519 178.756 176.117 0.200 0.000 1.078 268 I CA 1.550 62.959 61.300 0.182 0.000 1.343 268 I CB -0.340 37.765 38.000 0.176 0.000 1.046 268 I HN 0.729 nan 8.210 nan 0.000 0.405 269 W N 2.203 123.538 121.300 0.058 0.000 2.363 269 W HA -0.240 4.420 4.660 0.000 0.000 0.296 269 W C 2.277 178.834 176.519 0.063 0.000 1.212 269 W CA 1.702 59.077 57.345 0.049 0.000 1.260 269 W CB -0.424 29.063 29.460 0.046 0.000 1.131 269 W HN 0.277 nan 8.180 nan 0.000 0.530 270 N N 1.156 119.857 118.700 0.003 0.000 2.166 270 N HA -0.230 4.511 4.740 0.000 0.000 0.186 270 N C 1.973 177.415 175.510 -0.115 0.000 1.019 270 N CA 1.552 54.553 53.050 -0.082 0.000 0.856 270 N CB -0.366 38.141 38.487 0.034 0.000 0.993 270 N HN 0.182 nan 8.380 nan 0.000 0.426 271 L N 1.486 122.682 121.223 -0.046 0.000 2.017 271 L HA -0.061 4.279 4.340 0.000 0.000 0.208 271 L C 2.116 178.988 176.870 0.003 0.000 1.073 271 L CA 1.390 56.230 54.840 0.001 0.000 0.745 271 L CB -0.639 41.444 42.059 0.039 0.000 0.894 271 L HN 0.170 nan 8.230 nan 0.000 0.432 272 L N -0.798 120.345 121.223 -0.134 0.000 2.109 272 L HA -0.107 4.233 4.340 0.000 0.000 0.207 272 L C 2.803 179.507 176.870 -0.277 0.000 1.086 272 L CA 1.062 55.747 54.840 -0.259 0.000 0.760 272 L CB -0.664 41.012 42.059 -0.639 0.000 0.910 272 L HN 0.296 nan 8.230 nan 0.000 0.437 273 R N 0.326 120.456 120.500 -0.616 0.000 2.096 273 R HA -0.203 4.137 4.340 0.000 0.000 0.235 273 R C 2.194 178.381 176.300 -0.188 0.000 1.127 273 R CA 1.727 57.515 56.100 -0.520 0.000 0.968 273 R CB -0.034 29.852 30.300 -0.690 0.000 0.861 273 R HN 0.401 nan 8.270 nan 0.000 0.440 274 Q N -0.908 118.815 119.800 -0.127 0.000 2.212 274 Q HA 0.066 4.406 4.340 0.000 0.000 0.199 274 Q C 1.815 177.834 176.000 0.032 0.000 0.950 274 Q CA 1.071 56.850 55.803 -0.040 0.000 0.863 274 Q CB 0.185 28.912 28.738 -0.018 0.000 0.944 274 Q HN 0.406 nan 8.270 nan 0.000 0.465 275 A N 0.257 123.153 122.820 0.126 0.000 1.968 275 A HA -0.206 4.114 4.320 0.000 0.000 0.217 275 A C 1.885 179.538 177.584 0.115 0.000 1.169 275 A CA 1.270 53.477 52.037 0.283 0.000 0.638 275 A CB -0.409 18.870 19.000 0.465 0.000 0.812 275 A HN 0.443 nan 8.150 nan 0.000 0.446 276 Q N 0.127 119.958 119.800 0.052 0.000 2.046 276 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 276 Q C 2.046 178.035 176.000 -0.017 0.000 0.975 276 Q CA 1.799 57.616 55.803 0.024 0.000 0.836 276 Q CB -0.168 28.623 28.738 0.089 0.000 0.896 276 Q HN 0.904 nan 8.270 nan 0.000 0.428 277 E N -0.636 119.538 120.200 -0.043 0.000 2.152 277 E HA -0.158 4.192 4.350 0.000 0.000 0.192 277 E C 1.702 178.213 176.600 -0.149 0.000 0.983 277 E CA 0.688 57.045 56.400 -0.071 0.000 0.818 277 E CB 0.044 29.709 29.700 -0.059 0.000 0.758 277 E HN 0.030 nan 8.360 nan 0.000 0.467 278 K N -0.177 120.074 120.400 -0.248 0.000 2.262 278 K HA 0.093 4.413 4.320 0.000 0.000 0.200 278 K C 0.409 176.514 176.600 -0.824 0.000 1.049 278 K CA 0.570 56.505 56.287 -0.588 0.000 0.979 278 K CB 0.293 32.317 32.500 -0.792 0.000 0.773 278 K HN 0.225 nan 8.250 nan 0.000 0.474 279 F N -0.801 119.141 119.950 -0.014 0.000 2.837 279 F HA 0.316 4.844 4.527 0.000 0.000 0.328 279 F C 1.074 176.749 175.800 -0.208 0.000 1.173 279 F CA -0.783 57.170 58.000 -0.078 0.000 1.160 279 F CB 0.114 39.120 39.000 0.011 0.000 1.115 279 F HN -0.179 nan 8.300 nan 0.000 0.512 280 G N 0.211 108.997 108.800 -0.023 0.000 2.489 280 G HA2 0.149 4.109 3.960 0.000 0.000 0.271 280 G HA3 0.149 4.109 3.960 0.000 0.000 0.271 280 G C -0.351 174.583 174.900 0.057 0.000 1.427 280 G CA -0.677 44.444 45.100 0.035 0.000 1.057 280 G HN 0.080 nan 8.290 nan 0.000 0.532 281 K N 0.356 120.812 120.400 0.093 0.000 2.447 281 K HA 0.043 4.364 4.320 0.000 0.000 0.281 281 K C -0.206 176.395 176.600 0.001 0.000 1.031 281 K CA 0.436 56.742 56.287 0.032 0.000 1.019 281 K CB 0.113 32.606 32.500 -0.011 0.000 0.918 281 K HN 0.488 nan 8.250 nan 0.000 0.476 282 D N 2.630 123.027 120.400 -0.005 0.000 3.039 282 D HA -0.194 4.446 4.640 0.000 0.000 0.222 282 D C 0.373 176.669 176.300 -0.008 0.000 1.179 282 D CA 0.905 54.900 54.000 -0.008 0.000 0.880 282 D CB -0.187 40.606 40.800 -0.012 0.000 1.115 282 D HN 0.615 nan 8.370 nan 0.000 0.416 283 K N -0.315 120.081 120.400 -0.008 0.000 2.166 283 K HA 0.077 4.397 4.320 0.000 0.000 0.201 283 K C 1.068 177.659 176.600 -0.014 0.000 1.052 283 K CA 0.550 56.822 56.287 -0.026 0.000 0.969 283 K CB 0.561 33.029 32.500 -0.053 0.000 0.761 283 K HN 0.203 nan 8.250 nan 0.000 0.459 284 S N 0.280 116.001 115.700 0.035 0.000 2.572 284 S HA 0.362 4.833 4.470 0.000 0.000 0.274 284 S C -2.509 172.147 174.600 0.094 0.000 1.150 284 S CA -1.186 57.067 58.200 0.089 0.000 0.944 284 S CB 1.808 65.135 63.200 0.212 0.000 1.071 284 S HN -0.209 nan 8.310 nan 0.000 0.479 285 P HA 0.104 nan 4.420 nan 0.000 0.221 285 P C 0.860 178.215 177.300 0.092 0.000 1.150 285 P CA 0.753 63.891 63.100 0.064 0.000 0.800 285 P CB 0.187 31.917 31.700 0.051 0.000 0.787 286 K N -1.711 118.778 120.400 0.149 0.000 2.007 286 K HA 0.034 4.354 4.320 0.000 0.000 0.206 286 K C 0.487 177.217 176.600 0.217 0.000 1.047 286 K CA 0.855 57.246 56.287 0.174 0.000 0.937 286 K CB -0.072 32.552 32.500 0.207 0.000 0.718 286 K HN 0.125 nan 8.250 nan 0.000 0.438 287 F N 0.664 120.651 119.950 0.061 0.000 2.591 287 F HA 0.297 4.824 4.527 0.000 0.000 0.309 287 F C -1.870 173.916 175.800 -0.023 0.000 1.098 287 F CA -0.870 57.078 58.000 -0.086 0.000 0.937 287 F CB 1.954 40.719 39.000 -0.391 0.000 1.250 287 F HN -0.198 nan 8.300 nan 0.000 0.447 288 Q N 5.246 124.374 119.800 -1.120 0.000 2.325 288 Q HA 0.368 4.708 4.340 0.000 0.000 0.270 288 Q C 0.073 175.272 176.000 -1.334 0.000 1.020 288 Q CA -0.675 54.596 55.803 -0.887 0.000 0.785 288 Q CB 2.546 31.037 28.738 -0.412 0.000 1.259 288 Q HN 0.826 nan 8.270 nan 0.000 0.452 289 L N 1.865 122.445 121.223 -1.072 0.000 2.093 289 L HA 0.040 4.380 4.340 0.000 0.000 0.208 289 L C 0.334 176.750 176.870 -0.756 0.000 1.085 289 L CA 1.798 56.012 54.840 -1.044 0.000 0.755 289 L CB 0.188 41.535 42.059 -1.185 0.000 0.904 289 L HN 0.661 nan 8.230 nan 0.000 0.435 290 F N -0.260 119.508 119.950 -0.303 0.000 2.916 290 F HA 0.544 5.071 4.527 0.000 0.000 0.294 290 F C 0.880 176.593 175.800 -0.145 0.000 1.189 290 F CA -0.388 57.507 58.000 -0.176 0.000 1.369 290 F CB -0.390 38.490 39.000 -0.199 0.000 0.961 290 F HN -0.010 nan 8.300 nan 0.000 0.508 291 G N -0.793 107.962 108.800 -0.076 0.000 2.667 291 G HA2 0.578 4.538 3.960 0.000 0.000 0.298 291 G HA3 0.578 4.538 3.960 0.000 0.000 0.298 291 G C -1.234 173.627 174.900 -0.064 0.000 1.377 291 G CA -0.670 44.391 45.100 -0.065 0.000 0.964 291 G HN 0.008 nan 8.290 nan 0.000 0.493 292 S N 1.602 117.291 115.700 -0.019 0.000 2.536 292 S HA 0.733 5.203 4.470 0.000 0.000 0.298 292 S C -2.222 172.379 174.600 0.002 0.000 1.083 292 S CA -0.858 57.341 58.200 -0.001 0.000 0.995 292 S CB 2.121 65.334 63.200 0.022 0.000 1.058 292 S HN 0.669 nan 8.310 nan 0.000 0.488 293 P HA 0.080 nan 4.420 nan 0.000 0.270 293 P C -0.103 177.207 177.300 0.017 0.000 1.227 293 P CA -0.273 62.836 63.100 0.015 0.000 0.788 293 P CB 0.223 31.937 31.700 0.024 0.000 0.926 294 S N -0.390 115.320 115.700 0.017 0.000 2.552 294 S HA 0.320 4.790 4.470 0.000 0.000 0.289 294 S C 1.402 176.014 174.600 0.021 0.000 1.304 294 S CA 0.931 59.142 58.200 0.018 0.000 1.063 294 S CB -1.172 62.037 63.200 0.016 0.000 0.848 294 S HN 0.931 nan 8.310 nan 0.000 0.499 295 G N 3.326 112.141 108.800 0.024 0.000 2.176 295 G HA2 -0.160 3.800 3.960 0.000 0.000 0.253 295 G HA3 -0.160 3.800 3.960 0.000 0.000 0.253 295 G C -0.162 174.757 174.900 0.032 0.000 0.979 295 G CA 0.217 45.334 45.100 0.027 0.000 0.641 295 G HN 0.718 nan 8.290 nan 0.000 0.530 296 Q N -0.185 119.634 119.800 0.033 0.000 2.394 296 Q HA 0.673 5.013 4.340 0.000 0.000 0.273 296 Q C -0.363 175.664 176.000 0.045 0.000 1.089 296 Q CA -0.461 55.365 55.803 0.038 0.000 0.812 296 Q CB 2.074 30.830 28.738 0.030 0.000 1.353 296 Q HN 0.414 nan 8.270 nan 0.000 0.438 297 K N 1.330 121.766 120.400 0.061 0.000 2.427 297 K HA 0.258 4.578 4.320 0.000 0.000 0.252 297 K C -1.143 175.507 176.600 0.083 0.000 0.931 297 K CA -0.718 55.609 56.287 0.068 0.000 0.793 297 K CB 1.521 34.067 32.500 0.076 0.000 1.211 297 K HN 0.466 nan 8.250 nan 0.000 0.426 298 D N 1.723 122.173 120.400 0.084 0.000 2.697 298 D HA -0.189 4.451 4.640 0.000 0.000 0.238 298 D C -0.415 175.949 176.300 0.105 0.000 1.152 298 D CA 0.881 54.951 54.000 0.117 0.000 0.666 298 D CB -1.119 39.769 40.800 0.146 0.000 1.037 298 D HN 0.416 nan 8.370 nan 0.000 0.423 299 L N 0.275 121.539 121.223 0.068 0.000 2.418 299 L HA 0.186 4.526 4.340 0.000 0.000 0.274 299 L C 2.053 178.907 176.870 -0.026 0.000 1.135 299 L CA -0.431 54.425 54.840 0.027 0.000 0.870 299 L CB 0.401 42.467 42.059 0.012 0.000 1.154 299 L HN 0.268 nan 8.230 nan 0.000 0.462 300 L N 1.679 122.847 121.223 -0.090 0.000 3.888 300 L HA -0.352 3.988 4.340 0.000 0.000 0.362 300 L C -0.232 176.265 176.870 -0.622 0.000 0.963 300 L CA 1.565 56.187 54.840 -0.362 0.000 2.926 300 L CB -1.113 40.591 42.059 -0.592 0.000 0.851 300 L HN 0.429 nan 8.230 nan 0.000 0.728 301 F N -1.208 118.848 119.950 0.178 0.000 2.629 301 F HA 0.597 5.124 4.527 0.000 0.000 0.316 301 F C 0.346 176.294 175.800 0.247 0.000 1.081 301 F CA -1.106 57.069 58.000 0.292 0.000 0.954 301 F CB 1.030 40.263 39.000 0.389 0.000 1.337 301 F HN -0.293 nan 8.300 nan 0.000 0.474 302 K N 1.116 121.795 120.400 0.466 0.000 2.436 302 K HA 0.054 4.375 4.320 0.000 0.000 0.275 302 K C 0.527 177.238 176.600 0.186 0.000 0.999 302 K CA 0.344 56.782 56.287 0.252 0.000 0.980 302 K CB 0.293 32.895 32.500 0.170 0.000 0.919 302 K HN 0.517 nan 8.250 nan 0.000 0.484 303 D N 0.933 121.386 120.400 0.088 0.000 2.144 303 D HA -0.132 4.509 4.640 0.000 0.000 0.200 303 D C 1.126 177.421 176.300 -0.009 0.000 0.978 303 D CA 1.694 55.729 54.000 0.060 0.000 0.833 303 D CB -0.004 40.810 40.800 0.024 0.000 0.961 303 D HN 0.641 nan 8.370 nan 0.000 0.470 304 S N -0.239 115.410 115.700 -0.085 0.000 2.593 304 S HA 0.314 4.784 4.470 0.000 0.000 0.217 304 S C 0.952 175.450 174.600 -0.170 0.000 0.966 304 S CA -0.262 57.855 58.200 -0.137 0.000 0.914 304 S CB 0.029 63.117 63.200 -0.187 0.000 0.776 304 S HN 0.187 nan 8.310 nan 0.000 0.523 305 A N 2.036 124.743 122.820 -0.189 0.000 2.511 305 A HA 0.499 4.819 4.320 0.000 0.000 0.242 305 A C 1.034 178.030 177.584 -0.980 0.000 1.069 305 A CA -0.166 51.608 52.037 -0.439 0.000 0.763 305 A CB -0.371 18.339 19.000 -0.484 0.000 1.001 305 A HN 0.869 nan 8.150 nan 0.000 0.498 306 I N -0.456 119.611 120.570 -0.839 0.000 4.057 306 I HA 0.588 4.758 4.170 0.000 0.000 0.334 306 I C 0.691 176.367 176.117 -0.736 0.000 1.308 306 I CA 0.334 61.213 61.300 -0.700 0.000 1.125 306 I CB 0.181 37.987 38.000 -0.324 0.000 1.034 306 I HN 0.740 nan 8.210 nan 0.000 0.401 307 G N 0.626 108.849 108.800 -0.963 0.000 2.341 307 G HA2 0.437 4.397 3.960 0.000 0.000 0.299 307 G HA3 0.437 4.397 3.960 0.000 0.000 0.299 307 G C -1.945 172.518 174.900 -0.729 0.000 1.274 307 G CA -0.674 44.042 45.100 -0.639 0.000 0.853 307 G HN 0.002 nan 8.290 nan 0.000 0.493 308 F N 0.116 120.116 119.950 0.083 0.000 2.563 308 F HA 0.809 5.336 4.527 0.000 0.000 0.316 308 F C 0.448 176.435 175.800 0.312 0.000 1.076 308 F CA -0.962 57.154 58.000 0.194 0.000 0.921 308 F CB 2.646 41.803 39.000 0.262 0.000 1.209 308 F HN 0.443 nan 8.300 nan 0.000 0.462 309 S N 2.062 118.050 115.700 0.480 0.000 2.552 309 S HA 0.472 4.942 4.470 0.000 0.000 0.314 309 S C -0.570 174.131 174.600 0.167 0.000 1.099 309 S CA -0.743 57.641 58.200 0.306 0.000 1.070 309 S CB 0.734 64.025 63.200 0.151 0.000 0.998 309 S HN 0.715 nan 8.310 nan 0.000 0.474 310 R N 3.565 123.915 120.500 -0.251 0.000 2.522 310 R HA 0.245 4.585 4.340 0.000 0.000 0.284 310 R C -0.746 175.423 176.300 -0.219 0.000 1.032 310 R CA -0.085 55.656 56.100 -0.599 0.000 1.049 310 R CB 0.264 29.772 30.300 -1.320 0.000 0.956 310 R HN 0.537 nan 8.270 nan 0.000 0.422 311 V N 8.453 128.298 119.914 -0.114 0.000 2.455 311 V HA 0.162 4.282 4.120 0.000 0.000 0.273 311 V C -1.753 174.302 176.094 -0.066 0.000 1.045 311 V CA -1.531 60.761 62.300 -0.014 0.000 0.976 311 V CB 1.023 32.868 31.823 0.038 0.000 0.993 311 V HN 0.847 nan 8.190 nan 0.000 0.475 312 P HA 0.131 nan 4.420 nan 0.000 0.269 312 P C -2.440 174.837 177.300 -0.038 0.000 1.211 312 P CA -0.744 62.324 63.100 -0.053 0.000 0.781 312 P CB -0.232 31.453 31.700 -0.026 0.000 0.877 313 P HA 0.143 nan 4.420 nan 0.000 0.274 313 P C 0.216 177.508 177.300 -0.015 0.000 1.246 313 P CA -0.047 63.036 63.100 -0.028 0.000 0.795 313 P CB 0.623 32.305 31.700 -0.028 0.000 1.006 314 R N -1.559 118.935 120.500 -0.010 0.000 3.728 314 R HA -0.109 4.232 4.340 0.000 0.000 0.478 314 R C 0.003 176.301 176.300 -0.003 0.000 0.932 314 R CA 0.698 56.794 56.100 -0.006 0.000 1.317 314 R CB -2.201 28.097 30.300 -0.004 0.000 1.987 314 R HN 0.552 nan 8.270 nan 0.000 0.509 315 I N 3.259 123.831 120.570 0.003 0.000 2.315 315 I HA 0.089 4.259 4.170 0.000 0.000 0.291 315 I C 0.805 176.927 176.117 0.009 0.000 1.006 315 I CA -0.480 60.830 61.300 0.016 0.000 1.265 315 I CB 1.156 39.187 38.000 0.050 0.000 1.387 315 I HN 0.046 nan 8.210 nan 0.000 0.475 316 D N 3.507 123.899 120.400 -0.013 0.000 2.539 316 D HA 0.177 4.817 4.640 0.000 0.000 0.276 316 D C 1.183 177.459 176.300 -0.041 0.000 1.206 316 D CA -0.545 53.434 54.000 -0.034 0.000 1.081 316 D CB 0.397 41.166 40.800 -0.051 0.000 1.142 316 D HN 0.430 nan 8.370 nan 0.000 0.595 317 S N -1.204 114.452 115.700 -0.073 0.000 2.356 317 S HA -0.104 4.367 4.470 0.000 0.000 0.223 317 S C 2.159 176.627 174.600 -0.221 0.000 1.032 317 S CA 1.132 59.295 58.200 -0.061 0.000 1.005 317 S CB -1.579 61.594 63.200 -0.045 0.000 0.867 317 S HN 0.670 nan 8.310 nan 0.000 0.449 318 G N 2.156 110.606 108.800 -0.582 0.000 2.491 318 G HA2 -0.126 3.834 3.960 0.000 0.000 0.218 318 G HA3 -0.126 3.834 3.960 0.000 0.000 0.218 318 G C 1.502 175.996 174.900 -0.675 0.000 1.180 318 G CA 1.128 45.348 45.100 -1.466 0.000 0.774 318 G HN 0.515 nan 8.290 nan 0.000 0.562 319 L N -1.060 119.987 121.223 -0.294 0.000 2.131 319 L HA -0.040 4.301 4.340 0.000 0.000 0.210 319 L C 2.563 179.410 176.870 -0.038 0.000 1.092 319 L CA 1.058 55.834 54.840 -0.108 0.000 0.759 319 L CB -0.429 41.603 42.059 -0.045 0.000 0.903 319 L HN 0.327 nan 8.230 nan 0.000 0.435 320 Y N 0.761 120.999 120.300 -0.103 0.000 2.114 320 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 320 Y C 2.251 178.153 175.900 0.004 0.000 1.143 320 Y CA 1.562 59.641 58.100 -0.037 0.000 1.135 320 Y CB -0.156 38.296 38.460 -0.013 0.000 0.980 320 Y HN -0.010 nan 8.280 nan 0.000 0.499 321 L N 0.415 121.685 121.223 0.078 0.000 2.549 321 L HA 0.071 4.411 4.340 0.000 0.000 0.229 321 L C 1.033 177.966 176.870 0.106 0.000 1.158 321 L CA 0.524 55.449 54.840 0.141 0.000 0.842 321 L CB -1.318 40.919 42.059 0.297 0.000 0.952 321 L HN 0.509 nan 8.230 nan 0.000 0.452 322 G N -0.782 108.029 108.800 0.018 0.000 2.764 322 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 322 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 322 G C 0.521 175.517 174.900 0.160 0.000 1.258 322 G CA -0.056 45.081 45.100 0.062 0.000 0.846 322 G HN 0.080 nan 8.290 nan 0.000 0.596 323 S N 1.115 116.899 115.700 0.140 0.000 2.412 323 S HA -0.257 4.214 4.470 0.000 0.000 0.246 323 S C 2.845 177.550 174.600 0.176 0.000 1.073 323 S CA 3.219 61.521 58.200 0.170 0.000 1.186 323 S CB -0.903 62.363 63.200 0.109 0.000 1.084 323 S HN 2.210 nan 8.310 nan 0.000 0.434 324 G N -0.712 108.177 108.800 0.147 0.000 2.459 324 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 324 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 324 G C 1.360 176.369 174.900 0.181 0.000 1.183 324 G CA 1.207 46.389 45.100 0.137 0.000 0.776 324 G HN 0.641 nan 8.290 nan 0.000 0.552 325 Y N 0.363 120.712 120.300 0.081 0.000 2.263 325 Y HA 0.088 4.638 4.550 0.000 0.000 0.292 325 Y C 2.251 178.217 175.900 0.109 0.000 1.130 325 Y CA 0.563 58.705 58.100 0.071 0.000 1.179 325 Y CB -0.559 37.941 38.460 0.066 0.000 0.998 325 Y HN 0.161 nan 8.280 nan 0.000 0.532 326 F N 0.773 120.669 119.950 -0.089 0.000 2.134 326 F HA -0.174 4.353 4.527 0.000 0.000 0.299 326 F C 2.218 177.943 175.800 -0.124 0.000 1.097 326 F CA 2.252 60.166 58.000 -0.143 0.000 1.264 326 F CB -0.864 38.142 39.000 0.011 0.000 1.001 326 F HN -0.016 nan 8.300 nan 0.000 0.479 327 T N 0.318 114.815 114.554 -0.094 0.000 2.821 327 T HA -0.093 4.257 4.350 0.000 0.000 0.267 327 T C 2.235 176.821 174.700 -0.190 0.000 1.046 327 T CA 1.214 63.207 62.100 -0.177 0.000 1.139 327 T CB -0.709 68.131 68.868 -0.047 0.000 0.871 327 T HN 0.326 nan 8.240 nan 0.000 0.454 328 A N 1.093 123.835 122.820 -0.131 0.000 1.930 328 A HA 0.039 4.359 4.320 0.000 0.000 0.217 328 A C 2.241 179.704 177.584 -0.202 0.000 1.175 328 A CA 0.973 52.948 52.037 -0.104 0.000 0.627 328 A CB -0.693 18.321 19.000 0.023 0.000 0.815 328 A HN 0.504 nan 8.150 nan 0.000 0.443 329 I N -0.350 119.990 120.570 -0.383 0.000 2.142 329 I HA -0.346 3.824 4.170 0.000 0.000 0.240 329 I C 2.788 178.646 176.117 -0.433 0.000 1.078 329 I CA 1.727 62.714 61.300 -0.522 0.000 1.343 329 I CB -0.497 36.907 38.000 -0.993 0.000 1.046 329 I HN 0.419 nan 8.210 nan 0.000 0.405 330 Q N 0.200 119.734 119.800 -0.444 0.000 2.135 330 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 330 Q C 1.997 177.908 176.000 -0.149 0.000 0.981 330 Q CA 1.723 57.362 55.803 -0.272 0.000 0.856 330 Q CB -0.346 28.214 28.738 -0.298 0.000 0.902 330 Q HN 0.421 nan 8.270 nan 0.000 0.425 331 N N 0.799 119.413 118.700 -0.144 0.000 2.166 331 N HA -0.153 4.587 4.740 0.000 0.000 0.186 331 N C 1.381 176.876 175.510 -0.025 0.000 1.019 331 N CA 0.671 53.677 53.050 -0.074 0.000 0.856 331 N CB -0.100 38.342 38.487 -0.075 0.000 0.993 331 N HN 0.146 nan 8.380 nan 0.000 0.426 332 L N -0.268 120.917 121.223 -0.064 0.000 2.551 332 L HA 0.174 4.514 4.340 0.000 0.000 0.228 332 L C 0.419 177.309 176.870 0.034 0.000 1.153 332 L CA 0.793 55.607 54.840 -0.042 0.000 0.851 332 L CB -0.076 41.911 42.059 -0.119 0.000 0.959 332 L HN 0.042 nan 8.230 nan 0.000 0.451 333 R N 0.000 120.528 120.500 0.047 0.000 2.786 333 R HA 0.000 4.340 4.340 0.000 0.000 0.208 333 R CA 0.000 56.161 56.100 0.102 0.000 0.921 333 R CB 0.000 30.321 30.300 0.036 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535