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 3meq_1_C DATA FIRST_RESID 3 DATA SEQUENCE KTMKAAVVRA FGKPLTIDEV PIPQPGPGQI QVAIQASGVC HTDLHAAEGD DATA SEQUENCE WPVKPNPPFI PGHEGVGFVS AVGSGVKHVK EGDRVGIPWL YTACGHCRHC DATA SEQUENCE LGGWETLCEE QLNTGYSVNG GFAEYVVADP NFVGHLPKNI DFNEIAPVLC DATA SEQUENCE AGVTVYKGLK VTDTKPGDWV VISGIGGLGH MAVQYARAMG LNVAAVDIDD DATA SEQUENCE RKLDLARRLG ATVTVNAKTV ADPAAYIRKE TDGGAQGVLV TAVSPKAFEQ DATA SEQUENCE ALGMVARGGT VSLNGLPPGD FPLSIFNMVL NGVTVRGSIV GTRLDLQESL DATA SEQUENCE DFAADGKVKA TIQTGKLEDI NAIFDDMRXX XXXGRIVMDL T 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.566 176.600 -0.057 0.000 0.988 3 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 3 K CB 0.000 32.458 32.500 -0.069 0.000 1.064 4 T N -1.778 112.755 114.554 -0.035 0.000 2.910 4 T HA 0.892 5.239 4.350 -0.006 0.000 0.287 4 T C 0.327 175.031 174.700 0.006 0.000 1.050 4 T CA -0.310 61.778 62.100 -0.020 0.000 1.011 4 T CB 1.445 70.311 68.868 -0.005 0.000 1.195 4 T HN 1.311 nan 8.240 nan 0.000 0.540 5 M N -1.739 117.882 119.600 0.036 0.000 2.575 5 M HA 0.862 5.338 4.480 -0.006 0.000 0.284 5 M C -0.635 175.708 176.300 0.072 0.000 1.253 5 M CA -1.272 54.086 55.300 0.096 0.000 0.861 5 M CB 1.301 34.013 32.600 0.186 0.000 1.733 5 M HN 0.820 nan 8.290 nan 0.000 0.462 6 K N 0.969 121.412 120.400 0.071 0.000 2.270 6 K HA 0.826 5.142 4.320 -0.006 0.000 0.276 6 K C -0.492 176.138 176.600 0.050 0.000 1.023 6 K CA 0.065 56.378 56.287 0.042 0.000 0.955 6 K CB 0.587 33.100 32.500 0.023 0.000 0.975 6 K HN 1.152 nan 8.250 nan 0.000 0.471 7 A N 0.397 123.239 122.820 0.036 0.000 2.574 7 A HA 0.774 5.091 4.320 -0.006 0.000 0.297 7 A C -0.546 177.057 177.584 0.032 0.000 1.062 7 A CA -0.197 51.870 52.037 0.049 0.000 0.686 7 A CB 1.330 20.366 19.000 0.059 0.000 1.285 7 A HN 1.853 nan 8.150 nan 0.000 0.403 8 A N 1.077 123.932 122.820 0.058 0.000 2.309 8 A HA 0.618 4.934 4.320 -0.006 0.000 0.290 8 A C -0.414 177.188 177.584 0.030 0.000 1.206 8 A CA -0.247 51.822 52.037 0.052 0.000 0.850 8 A CB -0.014 19.038 19.000 0.087 0.000 1.118 8 A HN 1.415 nan 8.150 nan 0.000 0.523 9 V N 3.591 123.482 119.914 -0.039 0.000 2.540 9 V HA 0.293 4.409 4.120 -0.006 0.000 0.302 9 V C -0.103 175.873 176.094 -0.197 0.000 1.035 9 V CA -0.699 61.522 62.300 -0.133 0.000 0.873 9 V CB 1.774 33.544 31.823 -0.089 0.000 0.992 9 V HN 0.587 nan 8.190 nan 0.000 0.428 10 V N 6.259 125.923 119.914 -0.416 0.000 2.372 10 V HA 0.276 4.392 4.120 -0.006 0.000 0.261 10 V C 1.336 177.279 176.094 -0.252 0.000 1.055 10 V CA -0.272 61.803 62.300 -0.375 0.000 0.930 10 V CB 0.677 32.121 31.823 -0.631 0.000 1.031 10 V HN 0.802 nan 8.190 nan 0.000 0.479 11 R N 3.242 123.649 120.500 -0.156 0.000 2.127 11 R HA 0.359 4.695 4.340 -0.006 0.000 0.217 11 R C 0.573 176.778 176.300 -0.157 0.000 1.074 11 R CA 0.915 56.940 56.100 -0.126 0.000 0.991 11 R CB 0.311 30.561 30.300 -0.083 0.000 0.895 11 R HN 0.704 nan 8.270 nan 0.000 0.450 12 A N 0.552 123.278 122.820 -0.158 0.000 2.547 12 A HA 0.530 4.846 4.320 -0.006 0.000 0.297 12 A C -1.103 176.424 177.584 -0.096 0.000 1.056 12 A CA -0.828 51.093 52.037 -0.192 0.000 0.688 12 A CB 0.689 19.631 19.000 -0.097 0.000 1.282 12 A HN 0.016 nan 8.150 nan 0.000 0.400 13 F N 1.625 121.582 119.950 0.011 0.000 2.607 13 F HA 0.387 4.910 4.527 -0.006 0.000 0.374 13 F C 1.780 177.565 175.800 -0.024 0.000 1.104 13 F CA 1.815 59.813 58.000 -0.003 0.000 1.296 13 F CB 0.197 39.197 39.000 0.000 0.000 1.085 13 F HN 1.387 nan 8.300 nan 0.000 0.584 14 G N 0.422 109.317 108.800 0.158 0.000 2.417 14 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.233 14 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.233 14 G C 0.512 175.427 174.900 0.025 0.000 1.103 14 G CA 0.222 45.354 45.100 0.053 0.000 0.647 14 G HN 0.888 nan 8.290 nan 0.000 0.512 15 K N 1.687 122.106 120.400 0.031 0.000 2.270 15 K HA 0.672 4.988 4.320 -0.006 0.000 0.276 15 K C -1.498 175.107 176.600 0.008 0.000 1.023 15 K CA -0.656 55.638 56.287 0.012 0.000 0.955 15 K CB -0.537 31.964 32.500 0.002 0.000 0.975 15 K HN 0.365 nan 8.250 nan 0.000 0.471 16 P HA 0.064 nan 4.420 nan 0.000 0.266 16 P C -0.660 176.655 177.300 0.024 0.000 1.193 16 P CA -0.530 62.590 63.100 0.033 0.000 0.770 16 P CB 0.247 31.966 31.700 0.031 0.000 0.836 17 L N 2.348 123.602 121.223 0.052 0.000 2.416 17 L HA 0.198 4.534 4.340 -0.006 0.000 0.272 17 L C 1.130 178.003 176.870 0.005 0.000 1.161 17 L CA 0.653 55.507 54.840 0.024 0.000 0.845 17 L CB -0.325 41.779 42.059 0.075 0.000 1.119 17 L HN 0.420 nan 8.230 nan 0.000 0.464 18 T N 0.602 115.145 114.554 -0.018 0.000 2.856 18 T HA 0.588 4.935 4.350 -0.006 0.000 0.292 18 T C 0.003 174.693 174.700 -0.017 0.000 0.980 18 T CA -0.655 61.434 62.100 -0.018 0.000 1.091 18 T CB 0.559 69.412 68.868 -0.024 0.000 0.936 18 T HN 0.200 nan 8.240 nan 0.000 0.503 19 I N 3.987 124.548 120.570 -0.015 0.000 2.282 19 I HA 0.308 4.475 4.170 -0.006 0.000 0.290 19 I C -0.040 176.070 176.117 -0.011 0.000 1.090 19 I CA -0.263 61.028 61.300 -0.015 0.000 1.231 19 I CB 0.145 38.132 38.000 -0.022 0.000 1.434 19 I HN 0.620 nan 8.210 nan 0.000 0.487 20 D N 5.049 125.444 120.400 -0.007 0.000 2.326 20 D HA 0.337 4.973 4.640 -0.006 0.000 0.248 20 D C -0.032 176.269 176.300 0.003 0.000 1.001 20 D CA -0.568 53.429 54.000 -0.005 0.000 0.961 20 D CB 1.476 42.270 40.800 -0.010 0.000 1.183 20 D HN 0.256 nan 8.370 nan 0.000 0.502 21 E N 1.045 121.247 120.200 0.003 0.000 2.055 21 E HA 0.322 4.668 4.350 -0.006 0.000 0.274 21 E C -0.260 176.344 176.600 0.007 0.000 0.949 21 E CA -0.466 55.940 56.400 0.009 0.000 0.775 21 E CB 1.495 31.199 29.700 0.006 0.000 1.097 21 E HN 0.314 nan 8.360 nan 0.000 0.404 22 V N 1.082 121.005 119.914 0.014 0.000 3.166 22 V HA 0.727 4.843 4.120 -0.006 0.000 0.317 22 V C -2.691 173.407 176.094 0.007 0.000 1.136 22 V CA -2.873 59.433 62.300 0.010 0.000 1.035 22 V CB 1.790 33.622 31.823 0.015 0.000 1.110 22 V HN 0.272 nan 8.190 nan 0.000 0.450 23 P HA 0.414 nan 4.420 nan 0.000 0.275 23 P C -0.385 176.902 177.300 -0.021 0.000 1.228 23 P CA -0.193 62.898 63.100 -0.015 0.000 0.786 23 P CB 0.312 32.003 31.700 -0.014 0.000 0.927 24 I N 4.614 125.145 120.570 -0.066 0.000 2.483 24 I HA 0.089 4.255 4.170 -0.006 0.000 0.291 24 I C -1.623 174.448 176.117 -0.077 0.000 1.112 24 I CA -1.749 59.476 61.300 -0.125 0.000 1.350 24 I CB 0.115 37.932 38.000 -0.304 0.000 1.419 24 I HN 0.177 nan 8.210 nan 0.000 0.523 25 P HA 0.030 nan 4.420 nan 0.000 0.268 25 P C -0.981 176.321 177.300 0.003 0.000 1.204 25 P CA -0.152 62.955 63.100 0.010 0.000 0.768 25 P CB 0.701 32.431 31.700 0.051 0.000 0.842 26 Q N 2.917 122.721 119.800 0.007 0.000 2.257 26 Q HA 0.485 4.821 4.340 -0.006 0.000 0.262 26 Q C -2.176 173.845 176.000 0.034 0.000 0.997 26 Q CA -1.944 53.864 55.803 0.008 0.000 0.873 26 Q CB 1.195 29.930 28.738 -0.005 0.000 1.312 26 Q HN 0.420 nan 8.270 nan 0.000 0.450 27 P HA 0.270 nan 4.420 nan 0.000 0.297 27 P C -0.174 177.152 177.300 0.044 0.000 1.331 27 P CA -0.183 62.950 63.100 0.054 0.000 0.803 27 P CB 1.188 32.925 31.700 0.062 0.000 0.929 28 G N 4.779 113.607 108.800 0.047 0.000 2.553 28 G HA2 0.363 4.319 3.960 -0.006 0.000 0.278 28 G HA3 0.363 4.319 3.960 -0.006 0.000 0.278 28 G C -2.399 172.525 174.900 0.041 0.000 1.349 28 G CA -1.313 43.811 45.100 0.039 0.000 1.037 28 G HN 0.362 nan 8.290 nan 0.000 0.508 29 P HA 0.131 nan 4.420 nan 0.000 0.267 29 P C 0.815 178.140 177.300 0.043 0.000 1.200 29 P CA 1.264 64.384 63.100 0.034 0.000 0.772 29 P CB 0.674 32.391 31.700 0.028 0.000 0.855 30 G N 0.955 109.779 108.800 0.040 0.000 2.187 30 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.261 30 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.261 30 G C 0.005 174.939 174.900 0.058 0.000 1.000 30 G CA 0.201 45.331 45.100 0.049 0.000 0.718 30 G HN 0.648 nan 8.290 nan 0.000 0.519 31 Q N -0.842 118.993 119.800 0.057 0.000 2.416 31 Q HA 0.808 5.145 4.340 -0.006 0.000 0.279 31 Q C 0.323 176.361 176.000 0.064 0.000 1.101 31 Q CA -0.778 55.065 55.803 0.066 0.000 0.830 31 Q CB 2.317 31.104 28.738 0.082 0.000 1.402 31 Q HN 0.703 nan 8.270 nan 0.000 0.445 32 I N -2.752 117.861 120.570 0.071 0.000 3.174 32 I HA 0.573 4.739 4.170 -0.006 0.000 0.313 32 I C -1.319 174.857 176.117 0.098 0.000 1.155 32 I CA -1.066 60.281 61.300 0.079 0.000 0.977 32 I CB 2.415 40.461 38.000 0.077 0.000 1.248 32 I HN 0.486 nan 8.210 nan 0.000 0.453 33 Q N 2.233 122.100 119.800 0.113 0.000 2.337 33 Q HA 0.700 5.036 4.340 -0.006 0.000 0.266 33 Q C -1.943 174.156 176.000 0.166 0.000 1.023 33 Q CA -0.797 55.097 55.803 0.151 0.000 0.829 33 Q CB 2.702 31.533 28.738 0.155 0.000 1.306 33 Q HN 0.690 nan 8.270 nan 0.000 0.449 34 V N 2.066 122.081 119.914 0.168 0.000 2.531 34 V HA 0.597 4.714 4.120 -0.006 0.000 0.301 34 V C -0.488 175.618 176.094 0.020 0.000 1.034 34 V CA -0.916 61.446 62.300 0.103 0.000 0.865 34 V CB 1.519 33.374 31.823 0.053 0.000 0.995 34 V HN 0.872 nan 8.190 nan 0.000 0.424 35 A N 6.269 129.043 122.820 -0.077 0.000 2.343 35 A HA 0.609 4.925 4.320 -0.006 0.000 0.305 35 A C -0.095 177.302 177.584 -0.313 0.000 1.308 35 A CA -0.330 51.469 52.037 -0.398 0.000 0.949 35 A CB -0.264 18.552 19.000 -0.306 0.000 1.148 35 A HN 0.625 nan 8.150 nan 0.000 0.545 36 I N 2.926 123.298 120.570 -0.331 0.000 2.471 36 I HA 0.070 4.237 4.170 -0.006 0.000 0.286 36 I C 0.889 176.805 176.117 -0.335 0.000 1.079 36 I CA 0.343 61.473 61.300 -0.284 0.000 1.398 36 I CB 0.865 38.771 38.000 -0.157 0.000 1.403 36 I HN 0.717 nan 8.210 nan 0.000 0.530 37 Q N 4.586 124.090 119.800 -0.494 0.000 2.390 37 Q HA 0.360 4.696 4.340 -0.006 0.000 0.216 37 Q C 0.393 176.224 176.000 -0.281 0.000 0.916 37 Q CA 0.551 56.070 55.803 -0.473 0.000 0.911 37 Q CB 0.734 28.910 28.738 -0.936 0.000 1.035 37 Q HN 0.753 nan 8.270 nan 0.000 0.541 38 A N 0.151 122.817 122.820 -0.256 0.000 2.556 38 A HA 0.686 5.002 4.320 -0.006 0.000 0.294 38 A C -1.148 176.397 177.584 -0.064 0.000 1.091 38 A CA -0.465 51.511 52.037 -0.101 0.000 0.704 38 A CB 2.131 21.128 19.000 -0.004 0.000 1.300 38 A HN -0.068 nan 8.150 nan 0.000 0.406 39 S N 0.231 115.910 115.700 -0.034 0.000 2.680 39 S HA 0.551 5.018 4.470 -0.006 0.000 0.262 39 S C 0.057 174.668 174.600 0.018 0.000 1.138 39 S CA 0.172 58.385 58.200 0.021 0.000 1.072 39 S CB 0.291 63.515 63.200 0.040 0.000 1.097 39 S HN 1.891 nan 8.310 nan 0.000 0.468 40 G N 2.171 111.006 108.800 0.058 0.000 2.527 40 G HA2 0.506 4.462 3.960 -0.006 0.000 0.248 40 G HA3 0.506 4.462 3.960 -0.006 0.000 0.248 40 G C -0.633 174.323 174.900 0.093 0.000 1.231 40 G CA -0.301 44.826 45.100 0.045 0.000 0.838 40 G HN 0.775 nan 8.290 nan 0.000 0.570 41 V N 1.004 120.945 119.914 0.045 0.000 2.378 41 V HA 0.270 4.386 4.120 -0.006 0.000 0.288 41 V C 0.095 176.231 176.094 0.069 0.000 1.016 41 V CA -0.849 61.509 62.300 0.097 0.000 0.840 41 V CB 0.761 32.542 31.823 -0.069 0.000 0.994 41 V HN 0.884 nan 8.190 nan 0.000 0.431 42 C N 3.224 122.584 119.300 0.100 0.000 2.335 42 C HA 0.386 4.842 4.460 -0.006 0.000 0.363 42 C C 1.993 177.098 174.990 0.193 0.000 1.198 42 C CA -0.511 58.599 59.018 0.153 0.000 2.279 42 C CB 0.672 28.533 27.740 0.201 0.000 2.334 42 C HN 0.928 nan 8.230 nan 0.000 0.559 43 H N 0.248 119.436 119.070 0.195 0.000 2.457 43 H HA -0.115 4.437 4.556 -0.007 0.000 0.297 43 H C 1.916 177.360 175.328 0.192 0.000 1.092 43 H CA 1.949 58.104 56.048 0.179 0.000 1.309 43 H CB -0.231 29.646 29.762 0.191 0.000 1.382 43 H HN 0.713 nan 8.280 nan 0.000 0.535 44 T N 0.939 115.721 114.554 0.379 0.000 2.759 44 T HA -0.134 4.212 4.350 -0.006 0.000 0.269 44 T C 1.529 176.372 174.700 0.238 0.000 1.042 44 T CA 1.361 63.641 62.100 0.301 0.000 1.140 44 T CB -0.197 68.815 68.868 0.240 0.000 0.864 44 T HN 0.447 nan 8.240 nan 0.000 0.455 45 D N 1.017 121.616 120.400 0.333 0.000 2.123 45 D HA -0.067 4.570 4.640 -0.006 0.000 0.196 45 D C 2.136 178.530 176.300 0.156 0.000 0.992 45 D CA 0.663 54.856 54.000 0.322 0.000 0.833 45 D CB -0.356 40.683 40.800 0.398 0.000 0.954 45 D HN 0.303 nan 8.370 nan 0.000 0.455 46 L N 0.965 122.209 121.223 0.035 0.000 1.990 46 L HA -0.234 4.102 4.340 -0.006 0.000 0.213 46 L C 2.516 179.082 176.870 -0.508 0.000 1.072 46 L CA 1.651 56.169 54.840 -0.535 0.000 0.755 46 L CB -0.299 41.528 42.059 -0.386 0.000 0.889 46 L HN 0.116 nan 8.230 nan 0.000 0.432 47 H N -0.362 118.496 119.070 -0.353 0.000 2.421 47 H HA -0.074 4.477 4.556 -0.007 0.000 0.298 47 H C 2.214 177.203 175.328 -0.564 0.000 1.087 47 H CA 1.208 56.870 56.048 -0.644 0.000 1.330 47 H CB -0.222 28.747 29.762 -1.321 0.000 1.388 47 H HN 0.569 nan 8.280 nan 0.000 0.526 48 A N 1.151 123.847 122.820 -0.208 0.000 1.902 48 A HA -0.085 4.231 4.320 -0.006 0.000 0.217 48 A C 2.673 180.343 177.584 0.144 0.000 1.181 48 A CA 1.681 53.667 52.037 -0.083 0.000 0.623 48 A CB -0.658 18.425 19.000 0.139 0.000 0.818 48 A HN 0.426 nan 8.150 nan 0.000 0.443 49 A N -0.952 121.900 122.820 0.054 0.000 2.014 49 A HA -0.033 4.283 4.320 -0.006 0.000 0.218 49 A C 1.889 179.516 177.584 0.072 0.000 1.163 49 A CA 1.297 53.374 52.037 0.067 0.000 0.652 49 A CB -0.260 18.606 19.000 -0.224 0.000 0.808 49 A HN 0.438 nan 8.150 nan 0.000 0.449 50 E N -0.818 119.310 120.200 -0.122 0.000 2.285 50 E HA 0.030 4.376 4.350 -0.006 0.000 0.194 50 E C 1.307 177.741 176.600 -0.278 0.000 0.997 50 E CA 0.705 57.022 56.400 -0.138 0.000 0.845 50 E CB -0.330 29.258 29.700 -0.186 0.000 0.782 50 E HN 0.724 nan 8.360 nan 0.000 0.491 51 G N 2.622 111.049 108.800 -0.621 0.000 2.273 51 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.280 51 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.280 51 G C 0.606 175.140 174.900 -0.611 0.000 1.047 51 G CA 0.750 45.007 45.100 -1.405 0.000 0.869 51 G HN 0.244 nan 8.290 nan 0.000 0.502 52 D N -1.329 118.860 120.400 -0.351 0.000 2.234 52 D HA 0.008 4.644 4.640 -0.006 0.000 0.205 52 D C 0.868 177.212 176.300 0.074 0.000 0.962 52 D CA 0.491 54.415 54.000 -0.127 0.000 0.855 52 D CB 0.148 40.899 40.800 -0.082 0.000 0.951 52 D HN 0.455 nan 8.370 nan 0.000 0.500 53 W N 0.142 121.405 121.300 -0.061 0.000 2.436 53 W HA 0.290 4.945 4.660 -0.008 0.000 0.347 53 W C -1.260 175.239 176.519 -0.033 0.000 1.136 53 W CA -2.563 54.762 57.345 -0.034 0.000 1.286 53 W CB -0.381 29.097 29.460 0.030 0.000 1.253 53 W HN -0.156 nan 8.180 nan 0.000 0.617 54 P HA -0.174 nan 4.420 nan 0.000 0.215 54 P C 0.269 177.632 177.300 0.104 0.000 1.163 54 P CA 1.599 64.750 63.100 0.085 0.000 0.894 54 P CB 0.037 31.748 31.700 0.018 0.000 0.791 55 V N 0.869 120.872 119.914 0.147 0.000 2.406 55 V HA 0.157 4.273 4.120 -0.006 0.000 0.272 55 V C 0.485 176.765 176.094 0.309 0.000 1.043 55 V CA -0.226 62.178 62.300 0.173 0.000 0.915 55 V CB 0.872 32.774 31.823 0.132 0.000 0.988 55 V HN 0.007 nan 8.190 nan 0.000 0.466 56 K N 5.358 125.872 120.400 0.190 0.000 2.208 56 K HA 0.587 4.903 4.320 -0.006 0.000 0.247 56 K C -2.565 174.022 176.600 -0.023 0.000 0.953 56 K CA -1.786 54.542 56.287 0.068 0.000 0.837 56 K CB 1.658 34.138 32.500 -0.034 0.000 1.131 56 K HN 0.359 nan 8.250 nan 0.000 0.431 57 P HA -0.002 nan 4.420 nan 0.000 0.272 57 P C -0.901 176.317 177.300 -0.136 0.000 1.248 57 P CA -0.330 62.436 63.100 -0.556 0.000 0.799 57 P CB 0.414 31.278 31.700 -1.393 0.000 0.997 58 N N 0.829 119.416 118.700 -0.188 0.000 2.564 58 N HA 0.293 5.030 4.740 -0.006 0.000 0.248 58 N C -2.583 172.911 175.510 -0.027 0.000 0.986 58 N CA -1.342 51.669 53.050 -0.064 0.000 0.921 58 N CB 0.606 39.069 38.487 -0.041 0.000 1.136 58 N HN 0.214 nan 8.380 nan 0.000 0.509 59 P HA 0.184 nan 4.420 nan 0.000 0.269 59 P C -2.403 174.875 177.300 -0.037 0.000 1.209 59 P CA -0.719 62.375 63.100 -0.010 0.000 0.776 59 P CB 0.129 31.667 31.700 -0.271 0.000 0.876 60 P HA 0.332 nan 4.420 nan 0.000 0.285 60 P C -1.201 176.165 177.300 0.109 0.000 1.259 60 P CA -0.184 62.918 63.100 0.002 0.000 0.794 60 P CB 0.480 32.161 31.700 -0.033 0.000 0.940 61 F N 0.656 120.562 119.950 -0.072 0.000 2.645 61 F HA 0.664 5.187 4.527 -0.007 0.000 0.310 61 F C -1.525 174.262 175.800 -0.022 0.000 1.102 61 F CA -1.513 56.455 58.000 -0.053 0.000 0.952 61 F CB 1.031 39.985 39.000 -0.076 0.000 1.326 61 F HN 0.029 nan 8.300 nan 0.000 0.456 62 I N 3.790 124.375 120.570 0.025 0.000 2.312 62 I HA 0.407 4.573 4.170 -0.006 0.000 0.290 62 I C -2.287 173.854 176.117 0.040 0.000 1.008 62 I CA -2.024 59.253 61.300 -0.038 0.000 1.226 62 I CB 1.404 39.440 38.000 0.060 0.000 1.371 62 I HN 0.409 nan 8.210 nan 0.000 0.468 63 P HA 0.378 nan 4.420 nan 0.000 0.297 63 P C -0.319 176.539 177.300 -0.736 0.000 1.303 63 P CA -0.225 62.722 63.100 -0.254 0.000 0.753 63 P CB 0.641 32.099 31.700 -0.403 0.000 1.281 64 G N -0.075 108.278 108.800 -0.744 0.000 3.434 64 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.686 64 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.686 64 G C -0.313 174.624 174.900 0.062 0.000 1.099 64 G CA -0.477 44.316 45.100 -0.511 0.000 0.931 64 G HN 0.911 nan 8.290 nan 0.000 0.520 65 H N 0.443 119.621 119.070 0.180 0.000 2.637 65 H HA 0.419 4.970 4.556 -0.007 0.000 0.245 65 H C 0.101 175.569 175.328 0.234 0.000 1.190 65 H CA -0.008 56.194 56.048 0.256 0.000 0.934 65 H CB 0.693 30.706 29.762 0.420 0.000 1.950 65 H HN 0.555 nan 8.280 nan 0.000 0.614 66 E N 1.231 121.471 120.200 0.067 0.000 3.157 66 E HA 0.218 4.565 4.350 -0.006 0.000 0.203 66 E C 0.326 176.989 176.600 0.106 0.000 0.982 66 E CA -0.541 55.918 56.400 0.098 0.000 1.217 66 E CB 1.069 30.800 29.700 0.053 0.000 1.123 66 E HN 0.502 nan 8.360 nan 0.000 0.457 67 G N 1.271 110.144 108.800 0.121 0.000 2.380 67 G HA2 0.372 4.328 3.960 -0.006 0.000 0.262 67 G HA3 0.372 4.328 3.960 -0.006 0.000 0.262 67 G C 0.108 175.030 174.900 0.036 0.000 1.243 67 G CA -0.201 44.945 45.100 0.077 0.000 0.865 67 G HN 0.084 nan 8.290 nan 0.000 0.513 68 V N 0.948 120.841 119.914 -0.035 0.000 2.760 68 V HA 1.044 5.161 4.120 -0.006 0.000 0.309 68 V C 0.297 176.173 176.094 -0.364 0.000 1.077 68 V CA 0.115 62.375 62.300 -0.066 0.000 0.910 68 V CB 1.329 33.211 31.823 0.097 0.000 1.008 68 V HN 1.499 nan 8.190 nan 0.000 0.424 69 G N 2.560 111.116 108.800 -0.406 0.000 2.512 69 G HA2 0.565 4.521 3.960 -0.006 0.000 0.186 69 G HA3 0.565 4.521 3.960 -0.006 0.000 0.186 69 G C -2.004 172.594 174.900 -0.503 0.000 1.189 69 G CA -0.586 44.020 45.100 -0.823 0.000 0.994 69 G HN 0.643 nan 8.290 nan 0.000 0.506 70 F N 0.527 120.418 119.950 -0.099 0.000 2.495 70 F HA 0.579 5.103 4.527 -0.005 0.000 0.327 70 F C 0.595 176.410 175.800 0.025 0.000 1.103 70 F CA -0.837 57.181 58.000 0.030 0.000 0.949 70 F CB 2.320 41.343 39.000 0.039 0.000 1.142 70 F HN 0.182 nan 8.300 nan 0.000 0.457 71 V N 3.003 123.073 119.914 0.260 0.000 2.434 71 V HA 0.006 4.122 4.120 -0.006 0.000 0.281 71 V C 0.811 177.008 176.094 0.173 0.000 1.005 71 V CA 0.777 63.184 62.300 0.179 0.000 1.089 71 V CB 0.187 32.103 31.823 0.155 0.000 0.978 71 V HN 0.981 nan 8.190 nan 0.000 0.474 72 S N 3.215 119.019 115.700 0.173 0.000 2.492 72 S HA 0.536 5.003 4.470 -0.006 0.000 0.218 72 S C 0.603 175.286 174.600 0.138 0.000 1.016 72 S CA 0.321 58.628 58.200 0.178 0.000 0.916 72 S CB 0.483 63.856 63.200 0.289 0.000 0.791 72 S HN 1.151 nan 8.310 nan 0.000 0.513 73 A N 0.467 123.361 122.820 0.124 0.000 2.589 73 A HA 0.691 5.008 4.320 -0.006 0.000 0.296 73 A C -1.507 176.124 177.584 0.080 0.000 1.062 73 A CA -0.661 51.428 52.037 0.086 0.000 0.686 73 A CB 1.562 20.604 19.000 0.070 0.000 1.282 73 A HN 0.381 nan 8.150 nan 0.000 0.404 74 V N 1.575 121.526 119.914 0.062 0.000 2.525 74 V HA 0.653 4.769 4.120 -0.006 0.000 0.299 74 V C 0.942 177.062 176.094 0.043 0.000 1.034 74 V CA -0.058 62.276 62.300 0.056 0.000 0.863 74 V CB 1.398 33.253 31.823 0.053 0.000 0.999 74 V HN 1.405 nan 8.190 nan 0.000 0.423 75 G N 2.998 111.824 108.800 0.043 0.000 2.651 75 G HA2 0.419 4.376 3.960 -0.006 0.000 0.260 75 G HA3 0.419 4.376 3.960 -0.006 0.000 0.260 75 G C 0.436 175.352 174.900 0.026 0.000 1.216 75 G CA 0.182 45.303 45.100 0.035 0.000 0.913 75 G HN 0.957 nan 8.290 nan 0.000 0.535 76 S N -1.440 114.273 115.700 0.021 0.000 2.584 76 S HA 0.438 4.904 4.470 -0.006 0.000 0.270 76 S C 1.567 176.174 174.600 0.011 0.000 1.346 76 S CA 0.609 58.818 58.200 0.014 0.000 1.018 76 S CB 0.967 64.174 63.200 0.012 0.000 0.899 76 S HN 2.412 nan 8.310 nan 0.000 0.542 77 G N -0.137 108.664 108.800 0.002 0.000 2.284 77 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.261 77 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.261 77 G C 0.160 175.049 174.900 -0.018 0.000 0.997 77 G CA 0.150 45.247 45.100 -0.005 0.000 0.621 77 G HN 1.348 nan 8.290 nan 0.000 0.534 78 V N 2.290 122.198 119.914 -0.010 0.000 2.381 78 V HA 0.553 4.669 4.120 -0.006 0.000 0.257 78 V C 1.082 177.140 176.094 -0.061 0.000 1.057 78 V CA 0.799 63.091 62.300 -0.014 0.000 1.013 78 V CB 0.083 31.917 31.823 0.019 0.000 1.069 78 V HN 0.847 nan 8.190 nan 0.000 0.484 79 K N 2.383 122.692 120.400 -0.152 0.000 2.107 79 K HA 0.484 4.800 4.320 -0.006 0.000 0.251 79 K C 0.811 177.239 176.600 -0.288 0.000 1.012 79 K CA 0.619 56.697 56.287 -0.349 0.000 0.920 79 K CB -0.094 32.001 32.500 -0.675 0.000 1.033 79 K HN 1.054 nan 8.250 nan 0.000 0.478 80 H N -2.052 117.030 119.070 0.020 0.000 4.642 80 H HA -0.215 4.337 4.556 -0.006 0.000 0.072 80 H C 0.446 175.798 175.328 0.040 0.000 0.606 80 H CA 1.006 57.065 56.048 0.017 0.000 1.026 80 H CB -1.574 28.190 29.762 0.004 0.000 0.752 80 H HN 0.414 nan 8.280 nan 0.000 0.823 81 V N 4.155 124.188 119.914 0.198 0.000 2.475 81 V HA 0.024 4.141 4.120 -0.006 0.000 0.292 81 V C 0.669 176.833 176.094 0.118 0.000 1.003 81 V CA 0.933 63.336 62.300 0.170 0.000 1.120 81 V CB 0.655 32.582 31.823 0.173 0.000 0.937 81 V HN 0.222 nan 8.190 nan 0.000 0.476 82 K N 3.309 123.777 120.400 0.114 0.000 2.280 82 K HA 0.497 4.814 4.320 -0.006 0.000 0.234 82 K C -0.104 176.554 176.600 0.097 0.000 1.028 82 K CA -0.951 55.389 56.287 0.088 0.000 0.882 82 K CB 1.656 34.200 32.500 0.074 0.000 1.194 82 K HN 0.651 nan 8.250 nan 0.000 0.458 83 E N -0.356 119.891 120.200 0.079 0.000 2.392 83 E HA 0.070 4.416 4.350 -0.006 0.000 0.264 83 E C 0.551 177.202 176.600 0.086 0.000 1.024 83 E CA 1.103 57.552 56.400 0.082 0.000 0.903 83 E CB 0.471 30.205 29.700 0.057 0.000 0.963 83 E HN 0.763 nan 8.360 nan 0.000 0.432 84 G N 3.443 112.309 108.800 0.109 0.000 2.225 84 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.254 84 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.254 84 G C -0.164 174.890 174.900 0.257 0.000 0.988 84 G CA 0.185 45.350 45.100 0.108 0.000 0.625 84 G HN 0.620 nan 8.290 nan 0.000 0.527 85 D N 0.320 120.857 120.400 0.228 0.000 2.443 85 D HA 0.309 4.945 4.640 -0.006 0.000 0.239 85 D C 0.906 177.390 176.300 0.306 0.000 1.136 85 D CA 0.084 54.230 54.000 0.244 0.000 0.879 85 D CB 0.473 41.396 40.800 0.205 0.000 1.195 85 D HN 0.372 nan 8.370 nan 0.000 0.443 86 R N 2.068 122.734 120.500 0.277 0.000 2.220 86 R HA 0.350 4.686 4.340 -0.006 0.000 0.340 86 R C -0.718 175.667 176.300 0.141 0.000 1.076 86 R CA -0.441 55.787 56.100 0.213 0.000 0.920 86 R CB 0.008 30.407 30.300 0.164 0.000 1.062 86 R HN 0.321 nan 8.270 nan 0.000 0.469 87 V N 0.470 120.439 119.914 0.091 0.000 3.078 87 V HA 0.921 5.037 4.120 -0.006 0.000 0.311 87 V C -0.305 175.797 176.094 0.013 0.000 1.138 87 V CA -0.824 61.483 62.300 0.013 0.000 1.007 87 V CB 2.013 33.817 31.823 -0.032 0.000 1.045 87 V HN 0.686 nan 8.190 nan 0.000 0.432 88 G N 1.234 110.031 108.800 -0.005 0.000 2.481 88 G HA2 0.726 4.682 3.960 -0.006 0.000 0.315 88 G HA3 0.726 4.682 3.960 -0.006 0.000 0.315 88 G C -1.486 173.435 174.900 0.036 0.000 1.231 88 G CA -0.823 44.295 45.100 0.031 0.000 0.968 88 G HN 0.796 nan 8.290 nan 0.000 0.482 89 I N 3.052 123.670 120.570 0.081 0.000 2.460 89 I HA 0.296 4.462 4.170 -0.006 0.000 0.277 89 I C -1.936 174.294 176.117 0.188 0.000 1.057 89 I CA -1.956 59.412 61.300 0.113 0.000 1.179 89 I CB 1.675 39.754 38.000 0.133 0.000 1.329 89 I HN 0.240 nan 8.210 nan 0.000 0.478 90 P HA -0.051 nan 4.420 nan 0.000 0.283 90 P C 1.049 178.560 177.300 0.352 0.000 1.291 90 P CA -0.453 62.821 63.100 0.290 0.000 0.778 90 P CB 1.022 32.869 31.700 0.245 0.000 1.180 91 W N 0.507 121.914 121.300 0.179 0.000 2.304 91 W HA -0.175 4.482 4.660 -0.004 0.000 0.315 91 W C 0.340 176.884 176.519 0.042 0.000 1.233 91 W CA 0.700 58.059 57.345 0.024 0.000 1.261 91 W CB -0.471 28.924 29.460 -0.108 0.000 1.150 91 W HN 0.086 nan 8.180 nan 0.000 0.494 92 L N 1.893 123.168 121.223 0.086 0.000 2.454 92 L HA -0.008 4.328 4.340 -0.006 0.000 0.284 92 L C 0.697 177.523 176.870 -0.074 0.000 1.139 92 L CA 0.099 54.893 54.840 -0.077 0.000 0.911 92 L CB -0.183 41.922 42.059 0.078 0.000 1.262 92 L HN 0.126 nan 8.230 nan 0.000 0.453 93 Y N 3.574 123.698 120.300 -0.293 0.000 2.184 93 Y HA 0.049 4.595 4.550 -0.007 0.000 0.290 93 Y C 1.068 176.719 175.900 -0.415 0.000 1.129 93 Y CA 1.378 59.339 58.100 -0.232 0.000 1.144 93 Y CB 0.392 38.719 38.460 -0.222 0.000 0.995 93 Y HN 0.605 nan 8.280 nan 0.000 0.513 94 T N -0.799 113.419 114.554 -0.560 0.000 2.749 94 T HA 0.688 5.035 4.350 -0.006 0.000 0.310 94 T C -2.000 172.170 174.700 -0.883 0.000 1.496 94 T CA -0.225 61.184 62.100 -1.152 0.000 1.006 94 T CB 1.038 69.649 68.868 -0.429 0.000 1.457 94 T HN 0.387 nan 8.240 nan 0.000 0.497 95 A N 0.090 122.418 122.820 -0.820 0.000 2.594 95 A HA 0.599 4.915 4.320 -0.006 0.000 0.291 95 A C 1.519 179.081 177.584 -0.036 0.000 1.105 95 A CA -0.075 51.813 52.037 -0.249 0.000 0.694 95 A CB 0.148 19.113 19.000 -0.057 0.000 1.291 95 A HN 1.540 nan 8.150 nan 0.000 0.410 96 C N -1.091 118.183 119.300 -0.044 0.000 2.446 96 C HA 0.451 4.907 4.460 -0.006 0.000 0.279 96 C C 2.022 177.018 174.990 0.010 0.000 1.366 96 C CA 0.978 59.954 59.018 -0.070 0.000 1.763 96 C CB -0.954 26.599 27.740 -0.311 0.000 1.929 96 C HN 2.686 nan 8.230 nan 0.000 0.509 97 G N 0.981 109.802 108.800 0.034 0.000 2.179 97 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.260 97 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.260 97 G C 0.435 175.399 174.900 0.107 0.000 0.977 97 G CA 1.410 46.576 45.100 0.111 0.000 0.641 97 G HN 1.159 nan 8.290 nan 0.000 0.533 98 H N -1.953 117.163 119.070 0.076 0.000 3.440 98 H HA 0.471 5.024 4.556 -0.006 0.000 0.259 98 H C 1.676 177.027 175.328 0.039 0.000 1.120 98 H CA 0.366 56.444 56.048 0.051 0.000 1.191 98 H CB -0.787 29.000 29.762 0.041 0.000 1.537 98 H HN 0.923 nan 8.280 nan 0.000 0.547 99 C N 1.812 121.011 119.300 -0.169 0.000 2.563 99 C HA 0.341 4.797 4.460 -0.006 0.000 0.358 99 C C 2.328 177.293 174.990 -0.042 0.000 1.336 99 C CA -0.246 58.723 59.018 -0.081 0.000 2.454 99 C CB 1.636 29.304 27.740 -0.121 0.000 2.448 99 C HN 0.865 nan 8.230 nan 0.000 0.670 100 R N 0.227 120.661 120.500 -0.111 0.000 2.115 100 R HA -0.108 4.228 4.340 -0.006 0.000 0.230 100 R C 1.773 178.036 176.300 -0.061 0.000 1.111 100 R CA 1.708 57.744 56.100 -0.107 0.000 0.976 100 R CB -0.725 29.482 30.300 -0.155 0.000 0.870 100 R HN 0.891 nan 8.270 nan 0.000 0.445 101 H N 0.860 119.967 119.070 0.062 0.000 2.321 101 H HA -0.086 4.466 4.556 -0.006 0.000 0.300 101 H C 2.352 177.771 175.328 0.152 0.000 1.087 101 H CA 1.600 57.720 56.048 0.121 0.000 1.319 101 H CB -0.565 29.253 29.762 0.093 0.000 1.379 101 H HN 0.283 nan 8.280 nan 0.000 0.501 102 C N 0.786 120.208 119.300 0.204 0.000 2.432 102 C HA -0.075 4.381 4.460 -0.006 0.000 0.277 102 C C 3.110 178.172 174.990 0.120 0.000 1.249 102 C CA 0.456 59.564 59.018 0.151 0.000 1.725 102 C CB -1.138 26.660 27.740 0.097 0.000 2.028 102 C HN 0.401 nan 8.230 nan 0.000 0.477 103 L N 0.593 121.874 121.223 0.097 0.000 2.201 103 L HA -0.004 4.332 4.340 -0.006 0.000 0.212 103 L C 2.414 179.338 176.870 0.091 0.000 1.105 103 L CA 1.506 56.394 54.840 0.080 0.000 0.775 103 L CB -0.757 41.340 42.059 0.064 0.000 0.913 103 L HN 0.510 nan 8.230 nan 0.000 0.440 104 G N -1.333 107.551 108.800 0.140 0.000 3.233 104 G HA2 0.312 4.268 3.960 -0.006 0.000 0.227 104 G HA3 0.312 4.268 3.960 -0.006 0.000 0.227 104 G C 1.139 176.159 174.900 0.199 0.000 1.175 104 G CA 0.367 45.579 45.100 0.186 0.000 0.781 104 G HN 0.447 nan 8.290 nan 0.000 0.542 105 G N -1.394 107.463 108.800 0.096 0.000 2.137 105 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.237 105 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.237 105 G C 0.125 174.881 174.900 -0.241 0.000 1.002 105 G CA 0.071 45.124 45.100 -0.079 0.000 0.702 105 G HN 0.417 nan 8.290 nan 0.000 0.515 106 W N 0.842 122.189 121.300 0.077 0.000 1.513 106 W HA 0.393 5.048 4.660 -0.007 0.000 0.311 106 W C 1.473 178.038 176.519 0.077 0.000 0.821 106 W CA -0.001 57.386 57.345 0.069 0.000 2.622 106 W CB 0.186 29.693 29.460 0.077 0.000 1.907 106 W HN 0.448 nan 8.180 nan 0.000 0.562 107 E N -1.047 119.282 120.200 0.215 0.000 2.267 107 E HA -0.221 4.125 4.350 -0.006 0.000 0.197 107 E C 1.651 178.353 176.600 0.170 0.000 0.998 107 E CA 1.849 58.373 56.400 0.206 0.000 0.830 107 E CB -0.508 29.335 29.700 0.239 0.000 0.751 107 E HN 0.269 nan 8.360 nan 0.000 0.491 108 T N -0.045 114.612 114.554 0.171 0.000 2.977 108 T HA -0.072 4.274 4.350 -0.006 0.000 0.271 108 T C 1.816 176.564 174.700 0.080 0.000 1.105 108 T CA 0.826 63.013 62.100 0.144 0.000 1.116 108 T CB -0.256 68.717 68.868 0.174 0.000 0.878 108 T HN 0.197 nan 8.240 nan 0.000 0.509 109 L N 0.296 121.537 121.223 0.030 0.000 2.607 109 L HA 0.326 4.662 4.340 -0.006 0.000 0.228 109 L C 1.512 178.287 176.870 -0.158 0.000 1.123 109 L CA -0.649 54.078 54.840 -0.190 0.000 0.890 109 L CB -0.188 41.539 42.059 -0.554 0.000 1.103 109 L HN 0.351 nan 8.230 nan 0.000 0.468 110 C N 1.897 121.202 119.300 0.009 0.000 2.523 110 C HA -0.043 4.413 4.460 -0.006 0.000 0.406 110 C C 1.970 176.969 174.990 0.015 0.000 1.449 110 C CA -0.223 58.836 59.018 0.067 0.000 1.588 110 C CB 0.045 27.808 27.740 0.039 0.000 2.514 110 C HN 0.436 nan 8.230 nan 0.000 0.606 111 E N 2.535 122.764 120.200 0.048 0.000 2.418 111 E HA -0.069 4.277 4.350 -0.006 0.000 0.197 111 E C 0.944 177.535 176.600 -0.015 0.000 1.026 111 E CA 0.934 57.342 56.400 0.013 0.000 0.862 111 E CB 0.151 29.875 29.700 0.039 0.000 0.799 111 E HN 0.804 nan 8.360 nan 0.000 0.518 112 E N 1.366 121.549 120.200 -0.027 0.000 2.585 112 E HA 0.028 4.374 4.350 -0.006 0.000 0.206 112 E C 0.137 176.693 176.600 -0.074 0.000 1.007 112 E CA -0.222 56.154 56.400 -0.041 0.000 1.028 112 E CB 0.343 30.026 29.700 -0.029 0.000 1.087 112 E HN 0.281 nan 8.360 nan 0.000 0.455 113 Q N 0.577 120.319 119.800 -0.097 0.000 2.417 113 Q HA 0.315 4.651 4.340 -0.006 0.000 0.241 113 Q C -0.314 175.579 176.000 -0.178 0.000 1.008 113 Q CA 0.041 55.750 55.803 -0.157 0.000 0.901 113 Q CB 1.095 29.729 28.738 -0.174 0.000 1.259 113 Q HN 0.100 nan 8.270 nan 0.000 0.489 114 L N 1.631 122.734 121.223 -0.200 0.000 2.334 114 L HA 0.462 4.798 4.340 -0.006 0.000 0.273 114 L C -0.791 175.881 176.870 -0.331 0.000 1.013 114 L CA -0.883 53.822 54.840 -0.225 0.000 0.816 114 L CB 1.933 43.889 42.059 -0.172 0.000 1.278 114 L HN 0.771 nan 8.230 nan 0.000 0.431 115 N N 0.058 118.473 118.700 -0.476 0.000 2.442 115 N HA 0.294 5.030 4.740 -0.006 0.000 0.274 115 N C -1.050 174.186 175.510 -0.457 0.000 1.002 115 N CA -0.566 51.991 53.050 -0.821 0.000 0.910 115 N CB 1.734 39.238 38.487 -1.637 0.000 1.244 115 N HN 0.486 nan 8.380 nan 0.000 0.492 116 T N 1.229 115.657 114.554 -0.210 0.000 2.871 116 T HA 0.206 4.552 4.350 -0.006 0.000 0.296 116 T C 1.427 176.241 174.700 0.191 0.000 0.998 116 T CA 0.851 62.993 62.100 0.070 0.000 1.162 116 T CB 0.267 69.299 68.868 0.273 0.000 0.947 116 T HN 0.841 nan 8.240 nan 0.000 0.536 117 G N 1.708 110.608 108.800 0.167 0.000 2.179 117 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.257 117 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.257 117 G C 0.075 175.163 174.900 0.312 0.000 1.010 117 G CA 0.860 46.111 45.100 0.252 0.000 0.736 117 G HN 0.839 nan 8.290 nan 0.000 0.513 118 Y N -0.569 119.711 120.300 -0.035 0.000 3.324 118 Y HA 0.227 4.774 4.550 -0.006 0.000 0.187 118 Y C 2.327 178.028 175.900 -0.331 0.000 0.920 118 Y CA 1.296 59.285 58.100 -0.185 0.000 1.710 118 Y CB -0.095 38.344 38.460 -0.035 0.000 1.461 118 Y HN 0.486 nan 8.280 nan 0.000 0.360 119 S N 0.059 115.735 115.700 -0.041 0.000 2.524 119 S HA 0.341 4.807 4.470 -0.006 0.000 0.215 119 S C -0.108 174.378 174.600 -0.190 0.000 0.986 119 S CA 0.367 58.495 58.200 -0.119 0.000 0.911 119 S CB -0.104 63.048 63.200 -0.080 0.000 0.805 119 S HN 0.306 nan 8.310 nan 0.000 0.501 120 V N -1.609 118.166 119.914 -0.230 0.000 3.159 120 V HA 0.592 4.708 4.120 -0.006 0.000 0.308 120 V C -1.314 174.703 176.094 -0.128 0.000 1.190 120 V CA -1.448 60.698 62.300 -0.257 0.000 1.037 120 V CB 1.188 32.675 31.823 -0.561 0.000 1.060 120 V HN 0.038 nan 8.190 nan 0.000 0.437 121 N N 1.431 120.094 118.700 -0.061 0.000 2.458 121 N HA 0.484 5.220 4.740 -0.006 0.000 0.258 121 N C 0.294 175.844 175.510 0.068 0.000 1.219 121 N CA 1.060 54.140 53.050 0.050 0.000 0.902 121 N CB 1.525 40.046 38.487 0.057 0.000 1.076 121 N HN 1.166 nan 8.380 nan 0.000 0.455 122 G N -0.054 108.814 108.800 0.113 0.000 3.122 122 G HA2 0.464 4.420 3.960 -0.006 0.000 0.180 122 G HA3 0.464 4.420 3.960 -0.006 0.000 0.180 122 G C 0.678 175.662 174.900 0.140 0.000 1.279 122 G CA -0.220 44.960 45.100 0.132 0.000 0.987 122 G HN 0.465 nan 8.290 nan 0.000 0.589 123 G N -0.816 108.077 108.800 0.155 0.000 3.042 123 G HA2 0.211 4.168 3.960 -0.006 0.000 0.212 123 G HA3 0.211 4.168 3.960 -0.006 0.000 0.212 123 G C -0.033 175.059 174.900 0.320 0.000 1.166 123 G CA -0.193 45.026 45.100 0.199 0.000 0.767 123 G HN 0.201 nan 8.290 nan 0.000 0.546 124 F N 2.232 122.209 119.950 0.045 0.000 2.651 124 F HA 0.633 5.156 4.527 -0.008 0.000 0.369 124 F C 0.775 176.575 175.800 0.000 0.000 1.187 124 F CA -0.944 57.059 58.000 0.005 0.000 1.335 124 F CB -0.854 38.147 39.000 0.003 0.000 1.707 124 F HN 0.220 nan 8.300 nan 0.000 0.637 125 A N 0.137 123.050 122.820 0.156 0.000 2.522 125 A HA 0.386 4.702 4.320 -0.006 0.000 0.294 125 A C 0.697 178.311 177.584 0.050 0.000 1.001 125 A CA -0.724 51.373 52.037 0.101 0.000 0.642 125 A CB 0.544 19.622 19.000 0.129 0.000 1.326 125 A HN 0.266 nan 8.150 nan 0.000 0.435 126 E N -0.784 119.448 120.200 0.053 0.000 2.208 126 E HA 0.001 4.347 4.350 -0.006 0.000 0.193 126 E C -0.641 175.824 176.600 -0.226 0.000 0.988 126 E CA 1.419 57.782 56.400 -0.063 0.000 0.828 126 E CB 0.010 29.733 29.700 0.039 0.000 0.763 126 E HN 0.524 nan 8.360 nan 0.000 0.478 127 Y N -1.316 119.005 120.300 0.034 0.000 2.581 127 Y HA 0.505 5.052 4.550 -0.005 0.000 0.345 127 Y C -0.612 175.323 175.900 0.058 0.000 1.036 127 Y CA -1.075 57.051 58.100 0.042 0.000 1.042 127 Y CB 2.172 40.657 38.460 0.040 0.000 1.289 127 Y HN -0.306 nan 8.280 nan 0.000 0.471 128 V N 2.371 122.427 119.914 0.236 0.000 2.891 128 V HA 0.645 4.761 4.120 -0.006 0.000 0.304 128 V C -1.751 174.454 176.094 0.184 0.000 1.171 128 V CA -0.659 61.752 62.300 0.184 0.000 0.943 128 V CB 2.034 33.951 31.823 0.158 0.000 1.037 128 V HN 0.575 nan 8.190 nan 0.000 0.427 129 V N 5.773 125.796 119.914 0.181 0.000 2.539 129 V HA 0.963 5.079 4.120 -0.006 0.000 0.292 129 V C 0.497 176.750 176.094 0.264 0.000 1.045 129 V CA 0.531 62.941 62.300 0.182 0.000 0.945 129 V CB 1.407 33.319 31.823 0.149 0.000 0.993 129 V HN 1.323 nan 8.190 nan 0.000 0.464 130 A N 2.902 125.830 122.820 0.180 0.000 2.594 130 A HA 0.613 4.930 4.320 -0.006 0.000 0.291 130 A C -1.253 176.270 177.584 -0.102 0.000 1.105 130 A CA -0.605 51.447 52.037 0.026 0.000 0.694 130 A CB 1.620 20.622 19.000 0.004 0.000 1.291 130 A HN 0.661 nan 8.150 nan 0.000 0.410 131 D N 1.663 121.835 120.400 -0.380 0.000 2.336 131 D HA 0.313 4.949 4.640 -0.006 0.000 0.249 131 D C -1.379 174.904 176.300 -0.028 0.000 1.213 131 D CA -1.675 52.228 54.000 -0.161 0.000 0.870 131 D CB 1.331 41.997 40.800 -0.224 0.000 1.076 131 D HN 0.176 nan 8.370 nan 0.000 0.483 132 P HA -0.100 nan 4.420 nan 0.000 0.225 132 P C 0.663 177.997 177.300 0.056 0.000 1.148 132 P CA 0.511 63.639 63.100 0.048 0.000 0.779 132 P CB 0.480 32.225 31.700 0.075 0.000 0.780 133 N N -0.895 117.844 118.700 0.066 0.000 2.512 133 N HA -0.038 4.698 4.740 -0.006 0.000 0.183 133 N C 0.810 176.134 175.510 -0.310 0.000 1.073 133 N CA 0.897 53.904 53.050 -0.073 0.000 0.911 133 N CB -0.391 38.048 38.487 -0.080 0.000 0.964 133 N HN 0.299 nan 8.380 nan 0.000 0.447 134 F N -0.321 119.593 119.950 -0.060 0.000 2.746 134 F HA 0.161 4.684 4.527 -0.007 0.000 0.320 134 F C 0.730 176.476 175.800 -0.090 0.000 1.097 134 F CA -0.580 57.377 58.000 -0.073 0.000 1.195 134 F CB 0.296 39.227 39.000 -0.115 0.000 1.056 134 F HN -0.271 nan 8.300 nan 0.000 0.562 135 V N -0.274 119.636 119.914 -0.008 0.000 2.924 135 V HA 0.664 4.780 4.120 -0.006 0.000 0.305 135 V C 0.674 176.641 176.094 -0.211 0.000 1.073 135 V CA -0.536 61.704 62.300 -0.100 0.000 1.098 135 V CB 0.477 32.210 31.823 -0.149 0.000 1.000 135 V HN 0.156 nan 8.190 nan 0.000 0.484 136 G N 2.153 110.867 108.800 -0.143 0.000 2.372 136 G HA2 0.423 4.379 3.960 -0.006 0.000 0.283 136 G HA3 0.423 4.379 3.960 -0.006 0.000 0.283 136 G C -0.378 174.385 174.900 -0.230 0.000 1.177 136 G CA -0.525 44.501 45.100 -0.123 0.000 0.842 136 G HN 0.909 nan 8.290 nan 0.000 0.503 137 H N 2.507 121.598 119.070 0.036 0.000 2.640 137 H HA 0.222 4.774 4.556 -0.007 0.000 0.297 137 H C 0.032 175.375 175.328 0.025 0.000 1.073 137 H CA -0.118 55.949 56.048 0.032 0.000 1.305 137 H CB 1.318 31.088 29.762 0.014 0.000 1.404 137 H HN 0.195 nan 8.280 nan 0.000 0.459 138 L N 5.976 127.263 121.223 0.107 0.000 2.312 138 L HA 0.294 4.630 4.340 -0.006 0.000 0.281 138 L C -1.840 175.043 176.870 0.022 0.000 1.070 138 L CA -2.021 52.851 54.840 0.053 0.000 0.805 138 L CB 1.010 43.093 42.059 0.040 0.000 1.174 138 L HN 0.373 nan 8.230 nan 0.000 0.434 139 P HA 0.128 nan 4.420 nan 0.000 0.276 139 P C -0.337 176.924 177.300 -0.065 0.000 1.230 139 P CA -0.405 62.679 63.100 -0.025 0.000 0.776 139 P CB 1.156 32.839 31.700 -0.030 0.000 0.888 140 K N 1.847 122.217 120.400 -0.049 0.000 2.211 140 K HA -0.106 4.210 4.320 -0.006 0.000 0.203 140 K C 1.480 178.026 176.600 -0.090 0.000 1.050 140 K CA 1.239 57.486 56.287 -0.066 0.000 0.945 140 K CB -0.185 32.304 32.500 -0.019 0.000 0.732 140 K HN 0.540 nan 8.250 nan 0.000 0.451 141 N N 0.771 119.429 118.700 -0.070 0.000 2.461 141 N HA -0.066 4.670 4.740 -0.006 0.000 0.188 141 N C -0.162 175.301 175.510 -0.079 0.000 1.134 141 N CA 0.492 53.503 53.050 -0.065 0.000 0.878 141 N CB 0.221 38.681 38.487 -0.045 0.000 0.972 141 N HN 0.003 nan 8.380 nan 0.000 0.456 142 I N 1.503 122.006 120.570 -0.113 0.000 2.418 142 I HA 0.235 4.401 4.170 -0.006 0.000 0.287 142 I C -0.426 175.576 176.117 -0.192 0.000 1.008 142 I CA -1.113 60.120 61.300 -0.112 0.000 1.104 142 I CB 1.372 39.325 38.000 -0.077 0.000 1.264 142 I HN -0.171 nan 8.210 nan 0.000 0.438 143 D N 5.143 125.456 120.400 -0.146 0.000 2.506 143 D HA -0.033 4.603 4.640 -0.006 0.000 0.234 143 D C 1.230 177.443 176.300 -0.144 0.000 1.143 143 D CA 0.455 54.361 54.000 -0.157 0.000 0.871 143 D CB 0.767 41.540 40.800 -0.046 0.000 1.190 143 D HN 0.327 nan 8.370 nan 0.000 0.459 144 F N 1.104 121.024 119.950 -0.050 0.000 2.091 144 F HA -0.260 4.264 4.527 -0.006 0.000 0.299 144 F C 2.179 177.954 175.800 -0.042 0.000 1.103 144 F CA 0.914 58.873 58.000 -0.070 0.000 1.228 144 F CB -0.168 38.767 39.000 -0.109 0.000 0.984 144 F HN 0.283 nan 8.300 nan 0.000 0.477 145 N N 0.163 118.956 118.700 0.155 0.000 2.149 145 N HA -0.210 4.526 4.740 -0.006 0.000 0.188 145 N C 1.721 177.268 175.510 0.062 0.000 1.019 145 N CA 1.431 54.529 53.050 0.081 0.000 0.857 145 N CB -0.489 38.027 38.487 0.050 0.000 0.997 145 N HN 0.440 nan 8.380 nan 0.000 0.426 146 E N -0.276 119.953 120.200 0.048 0.000 2.158 146 E HA -0.005 4.341 4.350 -0.006 0.000 0.191 146 E C 1.639 178.265 176.600 0.043 0.000 0.982 146 E CA 0.265 56.688 56.400 0.037 0.000 0.823 146 E CB 0.056 29.764 29.700 0.013 0.000 0.766 146 E HN 0.146 nan 8.360 nan 0.000 0.468 147 I N 0.396 120.992 120.570 0.043 0.000 2.716 147 I HA 0.044 4.211 4.170 -0.006 0.000 0.259 147 I C 1.970 178.136 176.117 0.082 0.000 1.172 147 I CA 0.787 62.117 61.300 0.050 0.000 1.478 147 I CB -0.050 37.964 38.000 0.024 0.000 1.104 147 I HN 0.148 nan 8.210 nan 0.000 0.439 148 A N 1.658 124.535 122.820 0.094 0.000 1.892 148 A HA -0.145 4.171 4.320 -0.006 0.000 0.218 148 A C -0.070 177.572 177.584 0.096 0.000 1.188 148 A CA 2.165 54.260 52.037 0.095 0.000 0.631 148 A CB -2.216 16.832 19.000 0.080 0.000 0.822 148 A HN 0.361 nan 8.150 nan 0.000 0.447 149 P HA -0.038 nan 4.420 nan 0.000 0.226 149 P C 1.353 178.724 177.300 0.118 0.000 1.153 149 P CA 0.792 63.956 63.100 0.106 0.000 0.777 149 P CB -0.126 31.641 31.700 0.112 0.000 0.794 150 V N -0.266 119.718 119.914 0.117 0.000 2.594 150 V HA -0.196 3.920 4.120 -0.006 0.000 0.253 150 V C 2.267 178.441 176.094 0.134 0.000 1.069 150 V CA 1.347 63.729 62.300 0.137 0.000 1.082 150 V CB -1.129 30.772 31.823 0.130 0.000 0.680 150 V HN 0.121 nan 8.190 nan 0.000 0.469 151 L N -1.360 119.943 121.223 0.133 0.000 2.275 151 L HA -0.139 4.197 4.340 -0.006 0.000 0.215 151 L C 2.151 179.137 176.870 0.193 0.000 1.119 151 L CA 1.894 56.827 54.840 0.155 0.000 0.790 151 L CB -0.979 41.174 42.059 0.157 0.000 0.919 151 L HN 0.580 nan 8.230 nan 0.000 0.443 152 C N -1.988 117.422 119.300 0.183 0.000 2.646 152 C HA 0.365 4.822 4.460 -0.006 0.000 0.428 152 C C 2.888 177.959 174.990 0.135 0.000 1.492 152 C CA 0.507 59.642 59.018 0.195 0.000 2.538 152 C CB -0.264 27.640 27.740 0.274 0.000 2.609 152 C HN 0.439 nan 8.230 nan 0.000 0.594 153 A N 0.950 123.849 122.820 0.132 0.000 1.883 153 A HA 0.061 4.377 4.320 -0.006 0.000 0.217 153 A C 2.259 179.904 177.584 0.102 0.000 1.186 153 A CA 2.617 54.721 52.037 0.113 0.000 0.624 153 A CB -1.544 17.529 19.000 0.122 0.000 0.822 153 A HN 0.773 nan 8.150 nan 0.000 0.444 154 G N -1.013 107.866 108.800 0.132 0.000 2.453 154 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.215 154 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.215 154 G C 1.647 176.557 174.900 0.017 0.000 1.201 154 G CA 1.249 46.464 45.100 0.190 0.000 0.784 154 G HN 0.596 nan 8.290 nan 0.000 0.545 155 V N 0.801 120.744 119.914 0.049 0.000 2.407 155 V HA -0.149 3.967 4.120 -0.006 0.000 0.248 155 V C 2.988 179.093 176.094 0.018 0.000 1.055 155 V CA 2.929 65.252 62.300 0.038 0.000 1.049 155 V CB -0.732 31.146 31.823 0.091 0.000 0.662 155 V HN 0.414 nan 8.190 nan 0.000 0.455 156 T N 0.574 115.142 114.554 0.024 0.000 2.684 156 T HA -0.194 4.153 4.350 -0.006 0.000 0.267 156 T C 1.810 176.488 174.700 -0.037 0.000 1.036 156 T CA 2.298 64.399 62.100 0.001 0.000 1.148 156 T CB -0.390 68.485 68.868 0.011 0.000 0.863 156 T HN 0.639 nan 8.240 nan 0.000 0.436 157 V N -0.801 119.086 119.914 -0.045 0.000 2.591 157 V HA -0.009 4.107 4.120 -0.006 0.000 0.249 157 V C 2.084 178.081 176.094 -0.161 0.000 1.053 157 V CA 1.045 63.308 62.300 -0.061 0.000 1.068 157 V CB -1.215 30.616 31.823 0.013 0.000 0.689 157 V HN 0.440 nan 8.190 nan 0.000 0.462 158 Y N 2.398 122.395 120.300 -0.504 0.000 2.070 158 Y HA -0.180 4.359 4.550 -0.018 0.000 0.280 158 Y C 2.619 178.338 175.900 -0.302 0.000 1.148 158 Y CA 2.660 60.369 58.100 -0.652 0.000 1.125 158 Y CB -0.476 37.395 38.460 -0.983 0.000 0.975 158 Y HN 0.323 nan 8.280 nan 0.000 0.492 159 K N 0.323 120.535 120.400 -0.314 0.000 2.057 159 K HA -0.052 4.264 4.320 -0.006 0.000 0.207 159 K C 2.360 178.838 176.600 -0.203 0.000 1.049 159 K CA 1.704 57.819 56.287 -0.287 0.000 0.931 159 K CB -1.231 31.210 32.500 -0.100 0.000 0.714 159 K HN 0.442 nan 8.250 nan 0.000 0.440 160 G N 0.860 109.576 108.800 -0.139 0.000 2.469 160 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.219 160 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.219 160 G C 1.548 176.383 174.900 -0.108 0.000 1.150 160 G CA 1.223 46.268 45.100 -0.092 0.000 0.763 160 G HN 0.327 nan 8.290 nan 0.000 0.561 161 L N -0.142 120.986 121.223 -0.159 0.000 2.056 161 L HA -0.010 4.326 4.340 -0.006 0.000 0.207 161 L C 2.989 179.758 176.870 -0.169 0.000 1.078 161 L CA 1.100 55.855 54.840 -0.141 0.000 0.749 161 L CB -0.262 41.716 42.059 -0.135 0.000 0.901 161 L HN 0.148 nan 8.230 nan 0.000 0.433 162 K N -0.030 120.202 120.400 -0.281 0.000 2.063 162 K HA -0.157 4.159 4.320 -0.006 0.000 0.208 162 K C 1.751 178.287 176.600 -0.106 0.000 1.048 162 K CA 1.805 57.950 56.287 -0.238 0.000 0.928 162 K CB -0.322 31.969 32.500 -0.348 0.000 0.713 162 K HN 0.352 nan 8.250 nan 0.000 0.442 163 V N -0.242 119.627 119.914 -0.074 0.000 3.630 163 V HA -0.022 4.094 4.120 -0.006 0.000 0.273 163 V C 1.802 177.887 176.094 -0.015 0.000 1.248 163 V CA 1.294 63.588 62.300 -0.009 0.000 1.170 163 V CB -0.935 30.910 31.823 0.035 0.000 0.899 163 V HN 0.266 nan 8.190 nan 0.000 0.457 164 T N -3.194 111.341 114.554 -0.030 0.000 3.072 164 T HA -0.076 4.271 4.350 -0.006 0.000 0.266 164 T C 0.792 175.487 174.700 -0.008 0.000 1.127 164 T CA 0.749 62.839 62.100 -0.016 0.000 1.107 164 T CB -0.602 68.258 68.868 -0.013 0.000 0.910 164 T HN 0.528 nan 8.240 nan 0.000 0.513 165 D N 2.062 122.455 120.400 -0.011 0.000 2.772 165 D HA -0.129 4.508 4.640 -0.006 0.000 0.233 165 D C 0.310 176.609 176.300 -0.002 0.000 1.143 165 D CA 1.398 55.396 54.000 -0.003 0.000 0.700 165 D CB -1.935 38.867 40.800 0.004 0.000 1.076 165 D HN 0.799 nan 8.370 nan 0.000 0.430 166 T N -2.231 112.319 114.554 -0.007 0.000 2.897 166 T HA 0.692 5.038 4.350 -0.006 0.000 0.278 166 T C 0.415 175.111 174.700 -0.007 0.000 0.981 166 T CA -0.859 61.240 62.100 -0.003 0.000 0.973 166 T CB 2.946 71.814 68.868 -0.000 0.000 1.092 166 T HN 0.360 nan 8.240 nan 0.000 0.543 167 K N -1.058 119.337 120.400 -0.009 0.000 2.509 167 K HA 0.645 4.961 4.320 -0.006 0.000 0.266 167 K C -3.424 173.161 176.600 -0.024 0.000 0.987 167 K CA -2.413 53.868 56.287 -0.010 0.000 0.868 167 K CB 1.162 33.660 32.500 -0.005 0.000 1.421 167 K HN 0.219 nan 8.250 nan 0.000 0.444 168 P HA 0.013 nan 4.420 nan 0.000 0.266 168 P C 0.518 177.780 177.300 -0.063 0.000 1.195 168 P CA 1.556 64.632 63.100 -0.041 0.000 0.768 168 P CB 0.591 32.279 31.700 -0.021 0.000 0.838 169 G N 1.664 110.397 108.800 -0.111 0.000 2.268 169 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.240 169 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.240 169 G C 0.120 174.903 174.900 -0.195 0.000 1.010 169 G CA -0.173 44.838 45.100 -0.150 0.000 0.618 169 G HN 0.508 nan 8.290 nan 0.000 0.516 170 D N -0.171 120.151 120.400 -0.131 0.000 2.357 170 D HA 0.401 5.037 4.640 -0.006 0.000 0.242 170 D C 0.274 176.466 176.300 -0.179 0.000 1.153 170 D CA -0.073 53.879 54.000 -0.081 0.000 0.918 170 D CB 0.328 41.124 40.800 -0.006 0.000 1.181 170 D HN 0.318 nan 8.370 nan 0.000 0.435 171 W N 0.426 121.727 121.300 0.002 0.000 2.316 171 W HA 0.411 5.075 4.660 0.007 0.000 0.311 171 W C -0.293 176.228 176.519 0.003 0.000 1.217 171 W CA -0.429 56.918 57.345 0.004 0.000 1.199 171 W CB 0.852 30.312 29.460 0.001 0.000 1.202 171 W HN -0.110 nan 8.180 nan 0.000 0.528 172 V N 4.540 124.605 119.914 0.253 0.000 2.735 172 V HA 0.412 4.528 4.120 -0.006 0.000 0.310 172 V C -0.550 175.662 176.094 0.197 0.000 1.061 172 V CA -1.151 61.250 62.300 0.169 0.000 0.913 172 V CB 2.011 33.882 31.823 0.081 0.000 1.005 172 V HN 0.172 nan 8.190 nan 0.000 0.428 173 V N 5.633 125.630 119.914 0.138 0.000 2.394 173 V HA 0.433 4.549 4.120 -0.006 0.000 0.282 173 V C -0.206 175.940 176.094 0.085 0.000 1.031 173 V CA -0.536 61.834 62.300 0.115 0.000 0.881 173 V CB 1.553 33.422 31.823 0.077 0.000 0.982 173 V HN 0.544 nan 8.190 nan 0.000 0.451 174 I N 4.186 124.808 120.570 0.087 0.000 2.304 174 I HA 0.273 4.439 4.170 -0.006 0.000 0.291 174 I C 0.535 176.690 176.117 0.063 0.000 1.018 174 I CA 0.318 61.659 61.300 0.070 0.000 1.260 174 I CB 1.151 39.195 38.000 0.073 0.000 1.390 174 I HN 0.586 nan 8.210 nan 0.000 0.475 175 S N 5.344 121.076 115.700 0.053 0.000 2.422 175 S HA 0.696 5.163 4.470 -0.006 0.000 0.298 175 S C 0.205 174.836 174.600 0.051 0.000 1.118 175 S CA 0.042 58.272 58.200 0.050 0.000 1.083 175 S CB 0.431 63.658 63.200 0.046 0.000 0.971 175 S HN 1.152 nan 8.310 nan 0.000 0.478 176 G N 4.762 113.594 108.800 0.054 0.000 3.391 176 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.683 176 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.683 176 G C -0.536 174.408 174.900 0.074 0.000 1.071 176 G CA -0.576 44.559 45.100 0.058 0.000 0.904 176 G HN 0.719 nan 8.290 nan 0.000 0.452 177 I N 3.205 123.822 120.570 0.079 0.000 2.966 177 I HA 0.353 4.519 4.170 -0.006 0.000 0.323 177 I C 1.385 177.575 176.117 0.122 0.000 1.253 177 I CA 0.298 61.661 61.300 0.105 0.000 1.089 177 I CB -0.370 37.685 38.000 0.091 0.000 1.812 177 I HN 0.609 nan 8.210 nan 0.000 0.534 178 G N 0.918 109.801 108.800 0.139 0.000 2.773 178 G HA2 0.446 4.402 3.960 -0.006 0.000 0.186 178 G HA3 0.446 4.402 3.960 -0.006 0.000 0.186 178 G C 1.093 176.159 174.900 0.278 0.000 1.411 178 G CA 0.200 45.392 45.100 0.154 0.000 1.054 178 G HN 0.345 nan 8.290 nan 0.000 0.579 179 G N -0.371 108.583 108.800 0.256 0.000 2.491 179 G HA2 -0.172 3.785 3.960 -0.006 0.000 0.218 179 G HA3 -0.172 3.785 3.960 -0.006 0.000 0.218 179 G C 1.729 176.793 174.900 0.274 0.000 1.180 179 G CA 1.287 46.580 45.100 0.322 0.000 0.774 179 G HN 0.277 nan 8.290 nan 0.000 0.562 180 L N 1.074 122.403 121.223 0.176 0.000 2.023 180 L HA 0.200 4.536 4.340 -0.006 0.000 0.205 180 L C 3.160 180.070 176.870 0.066 0.000 1.073 180 L CA 1.810 56.709 54.840 0.098 0.000 0.745 180 L CB -1.049 41.059 42.059 0.080 0.000 0.900 180 L HN 0.244 nan 8.230 nan 0.000 0.435 181 G N -1.001 107.862 108.800 0.106 0.000 2.422 181 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.218 181 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.218 181 G C 1.520 176.476 174.900 0.093 0.000 1.146 181 G CA 1.015 46.171 45.100 0.093 0.000 0.769 181 G HN 0.636 nan 8.290 nan 0.000 0.547 182 H N -0.017 119.092 119.070 0.064 0.000 2.457 182 H HA 0.104 4.654 4.556 -0.009 0.000 0.294 182 H C 2.225 177.581 175.328 0.048 0.000 1.064 182 H CA 1.193 57.271 56.048 0.050 0.000 1.330 182 H CB -0.426 29.359 29.762 0.040 0.000 1.395 182 H HN 0.377 nan 8.280 nan 0.000 0.541 183 M N 0.704 119.962 119.600 -0.570 0.000 2.200 183 M HA 0.061 4.537 4.480 -0.006 0.000 0.265 183 M C 2.867 179.163 176.300 -0.007 0.000 1.066 183 M CA 1.236 56.335 55.300 -0.335 0.000 1.127 183 M CB -0.156 32.317 32.600 -0.212 0.000 1.379 183 M HN 0.371 nan 8.290 nan 0.000 0.420 184 A N 0.160 123.016 122.820 0.060 0.000 1.972 184 A HA -0.085 4.231 4.320 -0.006 0.000 0.219 184 A C 2.256 179.893 177.584 0.088 0.000 1.169 184 A CA 1.403 53.518 52.037 0.130 0.000 0.635 184 A CB -0.956 18.089 19.000 0.076 0.000 0.810 184 A HN 0.291 nan 8.150 nan 0.000 0.446 185 V N 0.071 120.013 119.914 0.048 0.000 2.343 185 V HA -0.335 3.781 4.120 -0.006 0.000 0.247 185 V C 2.643 178.740 176.094 0.006 0.000 1.051 185 V CA 2.338 64.662 62.300 0.041 0.000 1.036 185 V CB -0.876 30.978 31.823 0.053 0.000 0.654 185 V HN 0.678 nan 8.190 nan 0.000 0.451 186 Q N -1.424 118.348 119.800 -0.046 0.000 2.049 186 Q HA -0.169 4.167 4.340 -0.006 0.000 0.198 186 Q C 2.219 178.119 176.000 -0.168 0.000 0.971 186 Q CA 1.889 57.618 55.803 -0.123 0.000 0.833 186 Q CB -0.319 28.292 28.738 -0.212 0.000 0.896 186 Q HN 0.681 nan 8.270 nan 0.000 0.434 187 Y N 0.883 121.106 120.300 -0.128 0.000 2.128 187 Y HA -0.291 4.260 4.550 0.002 0.000 0.284 187 Y C 2.574 178.375 175.900 -0.165 0.000 1.154 187 Y CA 1.001 58.968 58.100 -0.223 0.000 1.149 187 Y CB -0.339 38.027 38.460 -0.155 0.000 0.976 187 Y HN 0.179 nan 8.280 nan 0.000 0.505 188 A N 0.256 123.117 122.820 0.068 0.000 1.883 188 A HA -0.202 4.114 4.320 -0.006 0.000 0.217 188 A C 2.247 179.827 177.584 -0.007 0.000 1.186 188 A CA 1.556 53.606 52.037 0.023 0.000 0.624 188 A CB -0.426 18.590 19.000 0.028 0.000 0.822 188 A HN 0.241 nan 8.150 nan 0.000 0.444 189 R N -0.381 120.111 120.500 -0.014 0.000 2.081 189 R HA -0.068 4.268 4.340 -0.006 0.000 0.235 189 R C 2.312 178.608 176.300 -0.006 0.000 1.131 189 R CA 1.442 57.530 56.100 -0.021 0.000 0.960 189 R CB -1.228 29.061 30.300 -0.019 0.000 0.856 189 R HN 0.535 nan 8.270 nan 0.000 0.436 190 A N 0.279 123.096 122.820 -0.005 0.000 2.066 190 A HA -0.032 4.284 4.320 -0.006 0.000 0.218 190 A C 1.866 179.517 177.584 0.112 0.000 1.157 190 A CA 0.877 52.953 52.037 0.064 0.000 0.670 190 A CB -0.262 18.782 19.000 0.072 0.000 0.804 190 A HN 0.205 nan 8.150 nan 0.000 0.453 191 M N -1.018 118.610 119.600 0.046 0.000 2.494 191 M HA 0.209 4.686 4.480 -0.006 0.000 0.232 191 M C 1.220 177.539 176.300 0.032 0.000 1.137 191 M CA 0.706 56.046 55.300 0.067 0.000 1.012 191 M CB 0.305 32.924 32.600 0.032 0.000 1.567 191 M HN 0.542 nan 8.290 nan 0.000 0.486 192 G N 1.321 110.128 108.800 0.011 0.000 2.143 192 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.248 192 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.248 192 G C -0.057 174.800 174.900 -0.072 0.000 0.991 192 G CA -0.180 44.906 45.100 -0.023 0.000 0.689 192 G HN 0.418 nan 8.290 nan 0.000 0.522 193 L N 0.380 121.557 121.223 -0.078 0.000 2.375 193 L HA 0.405 4.741 4.340 -0.006 0.000 0.271 193 L C 0.438 177.179 176.870 -0.215 0.000 1.107 193 L CA -1.105 53.657 54.840 -0.130 0.000 0.806 193 L CB 0.640 42.656 42.059 -0.072 0.000 1.146 193 L HN 0.012 nan 8.230 nan 0.000 0.447 194 N N 1.382 119.830 118.700 -0.419 0.000 2.488 194 N HA 0.255 4.991 4.740 -0.006 0.000 0.274 194 N C -0.868 174.430 175.510 -0.353 0.000 1.111 194 N CA -0.154 52.481 53.050 -0.690 0.000 0.974 194 N CB 1.904 39.387 38.487 -1.674 0.000 1.089 194 N HN 0.172 nan 8.380 nan 0.000 0.465 195 V N 1.463 121.336 119.914 -0.068 0.000 2.409 195 V HA 0.589 4.705 4.120 -0.006 0.000 0.291 195 V C 0.058 176.365 176.094 0.355 0.000 1.020 195 V CA -0.926 61.472 62.300 0.165 0.000 0.848 195 V CB 1.296 33.168 31.823 0.082 0.000 0.990 195 V HN 0.733 nan 8.190 nan 0.000 0.430 196 A N 4.075 127.123 122.820 0.380 0.000 2.324 196 A HA 0.962 5.278 4.320 -0.006 0.000 0.330 196 A C -0.026 177.655 177.584 0.161 0.000 1.165 196 A CA -0.301 51.893 52.037 0.263 0.000 0.813 196 A CB 1.389 20.495 19.000 0.177 0.000 1.197 196 A HN 1.302 nan 8.150 nan 0.000 0.484 197 A N 1.466 124.361 122.820 0.125 0.000 2.365 197 A HA 0.720 5.036 4.320 -0.006 0.000 0.318 197 A C -0.922 176.700 177.584 0.063 0.000 1.091 197 A CA -0.475 51.617 52.037 0.090 0.000 0.763 197 A CB 1.339 20.389 19.000 0.084 0.000 1.248 197 A HN 1.204 nan 8.150 nan 0.000 0.442 198 V N 2.385 122.330 119.914 0.050 0.000 2.588 198 V HA 0.671 4.787 4.120 -0.006 0.000 0.304 198 V C -0.560 175.551 176.094 0.028 0.000 1.042 198 V CA -0.489 61.827 62.300 0.028 0.000 0.877 198 V CB 1.749 33.589 31.823 0.028 0.000 0.996 198 V HN 1.045 nan 8.190 nan 0.000 0.425 199 D N 1.777 122.186 120.400 0.014 0.000 2.713 199 D HA 0.366 5.002 4.640 -0.006 0.000 0.306 199 D C 0.106 176.410 176.300 0.006 0.000 1.299 199 D CA -0.386 53.626 54.000 0.020 0.000 0.823 199 D CB 2.418 43.235 40.800 0.029 0.000 1.353 199 D HN 0.501 nan 8.370 nan 0.000 0.447 200 I N -1.798 118.779 120.570 0.013 0.000 3.956 200 I HA 0.374 4.540 4.170 -0.006 0.000 0.333 200 I C 0.123 176.242 176.117 0.003 0.000 1.302 200 I CA 0.002 61.305 61.300 0.006 0.000 1.122 200 I CB 0.419 38.428 38.000 0.014 0.000 1.013 200 I HN -0.049 nan 8.210 nan 0.000 0.405 201 D N 1.661 122.065 120.400 0.007 0.000 2.471 201 D HA 0.123 4.759 4.640 -0.006 0.000 0.245 201 D C 0.271 176.573 176.300 0.003 0.000 1.116 201 D CA -0.271 53.733 54.000 0.007 0.000 0.853 201 D CB 1.532 42.341 40.800 0.014 0.000 1.123 201 D HN -0.032 nan 8.370 nan 0.000 0.540 202 D N 2.647 123.046 120.400 -0.002 0.000 2.182 202 D HA -0.130 4.506 4.640 -0.006 0.000 0.201 202 D C 1.769 178.071 176.300 0.003 0.000 0.986 202 D CA 0.874 54.872 54.000 -0.004 0.000 0.847 202 D CB 0.301 41.097 40.800 -0.007 0.000 0.942 202 D HN 0.484 nan 8.370 nan 0.000 0.467 203 R N 0.519 121.022 120.500 0.004 0.000 2.096 203 R HA -0.042 4.294 4.340 -0.006 0.000 0.235 203 R C 2.171 178.476 176.300 0.008 0.000 1.127 203 R CA 0.880 56.982 56.100 0.004 0.000 0.968 203 R CB -0.034 30.267 30.300 0.001 0.000 0.861 203 R HN 0.201 nan 8.270 nan 0.000 0.440 204 K N 0.611 121.019 120.400 0.012 0.000 2.097 204 K HA -0.048 4.268 4.320 -0.006 0.000 0.205 204 K C 2.097 178.716 176.600 0.031 0.000 1.050 204 K CA 0.953 57.253 56.287 0.022 0.000 0.938 204 K CB -0.046 32.471 32.500 0.030 0.000 0.718 204 K HN 0.135 nan 8.250 nan 0.000 0.442 205 L N 1.062 122.300 121.223 0.024 0.000 2.093 205 L HA -0.192 4.145 4.340 -0.006 0.000 0.208 205 L C 1.745 178.633 176.870 0.030 0.000 1.085 205 L CA 0.976 55.833 54.840 0.028 0.000 0.755 205 L CB -0.461 41.606 42.059 0.013 0.000 0.904 205 L HN 0.151 nan 8.230 nan 0.000 0.435 206 D N 0.265 120.678 120.400 0.022 0.000 2.104 206 D HA -0.201 4.436 4.640 -0.006 0.000 0.194 206 D C 2.064 178.380 176.300 0.027 0.000 0.994 206 D CA 1.142 55.155 54.000 0.022 0.000 0.830 206 D CB -0.232 40.577 40.800 0.014 0.000 0.959 206 D HN 0.138 nan 8.370 nan 0.000 0.452 207 L N 0.999 122.238 121.223 0.025 0.000 2.017 207 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 207 L C 2.127 179.028 176.870 0.051 0.000 1.073 207 L CA 1.968 56.826 54.840 0.030 0.000 0.745 207 L CB -0.886 41.184 42.059 0.019 0.000 0.894 207 L HN -0.010 nan 8.230 nan 0.000 0.432 208 A N -0.345 122.511 122.820 0.060 0.000 1.908 208 A HA -0.260 4.056 4.320 -0.006 0.000 0.218 208 A C 2.458 180.080 177.584 0.062 0.000 1.181 208 A CA 2.046 54.125 52.037 0.070 0.000 0.627 208 A CB -0.625 18.419 19.000 0.073 0.000 0.818 208 A HN 0.534 nan 8.150 nan 0.000 0.445 209 R N -0.933 119.600 120.500 0.056 0.000 2.081 209 R HA -0.088 4.248 4.340 -0.006 0.000 0.235 209 R C 2.483 178.810 176.300 0.044 0.000 1.131 209 R CA 1.515 57.648 56.100 0.054 0.000 0.960 209 R CB -0.289 30.041 30.300 0.050 0.000 0.856 209 R HN 0.503 nan 8.270 nan 0.000 0.436 210 R N 0.396 120.919 120.500 0.038 0.000 2.120 210 R HA -0.081 4.255 4.340 -0.006 0.000 0.234 210 R C 2.000 178.319 176.300 0.032 0.000 1.123 210 R CA 1.044 57.163 56.100 0.031 0.000 0.975 210 R CB -0.196 30.120 30.300 0.026 0.000 0.866 210 R HN 0.231 nan 8.270 nan 0.000 0.446 211 L N -0.818 120.429 121.223 0.040 0.000 2.591 211 L HA 0.154 4.490 4.340 -0.006 0.000 0.228 211 L C 1.099 177.985 176.870 0.027 0.000 1.133 211 L CA 0.489 55.350 54.840 0.036 0.000 0.880 211 L CB 0.454 42.545 42.059 0.054 0.000 1.033 211 L HN 0.476 nan 8.230 nan 0.000 0.450 212 G N -0.618 108.203 108.800 0.034 0.000 2.198 212 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.156 212 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.156 212 G C 0.280 175.208 174.900 0.047 0.000 1.012 212 G CA -0.264 44.854 45.100 0.030 0.000 0.692 212 G HN 0.342 nan 8.290 nan 0.000 0.492 213 A N 0.893 123.753 122.820 0.068 0.000 2.454 213 A HA 0.640 4.957 4.320 -0.006 0.000 0.260 213 A C 1.480 179.136 177.584 0.119 0.000 1.106 213 A CA 1.426 53.524 52.037 0.103 0.000 0.780 213 A CB 0.310 19.374 19.000 0.106 0.000 1.044 213 A HN 1.306 nan 8.150 nan 0.000 0.498 214 T N -0.372 114.284 114.554 0.170 0.000 3.022 214 T HA 0.294 4.640 4.350 -0.006 0.000 0.250 214 T C 0.246 175.072 174.700 0.209 0.000 1.060 214 T CA 0.292 62.498 62.100 0.178 0.000 1.013 214 T CB -0.075 68.905 68.868 0.186 0.000 0.982 214 T HN 0.296 nan 8.240 nan 0.000 0.508 215 V N 2.911 122.971 119.914 0.242 0.000 2.540 215 V HA 0.696 4.812 4.120 -0.006 0.000 0.302 215 V C -0.186 176.007 176.094 0.164 0.000 1.035 215 V CA -0.603 61.805 62.300 0.181 0.000 0.873 215 V CB 1.770 33.636 31.823 0.072 0.000 0.992 215 V HN 0.678 nan 8.190 nan 0.000 0.428 216 T N 1.664 116.312 114.554 0.155 0.000 2.900 216 T HA 0.822 5.168 4.350 -0.006 0.000 0.295 216 T C -1.199 173.497 174.700 -0.007 0.000 1.044 216 T CA -0.881 61.269 62.100 0.083 0.000 0.995 216 T CB 1.932 70.830 68.868 0.051 0.000 1.072 216 T HN 0.615 nan 8.240 nan 0.000 0.473 217 V N 2.116 121.978 119.914 -0.086 0.000 2.777 217 V HA 0.547 4.663 4.120 -0.006 0.000 0.306 217 V C -1.359 174.639 176.094 -0.160 0.000 1.112 217 V CA -0.911 61.220 62.300 -0.281 0.000 0.917 217 V CB 2.071 33.626 31.823 -0.447 0.000 1.018 217 V HN 1.081 nan 8.190 nan 0.000 0.426 218 N N 4.862 123.458 118.700 -0.174 0.000 2.406 218 N HA 0.356 5.092 4.740 -0.006 0.000 0.251 218 N C 0.762 176.216 175.510 -0.092 0.000 1.069 218 N CA 0.490 53.480 53.050 -0.099 0.000 0.947 218 N CB 1.954 40.393 38.487 -0.080 0.000 1.111 218 N HN 0.854 nan 8.380 nan 0.000 0.497 219 A N 4.111 126.899 122.820 -0.054 0.000 2.168 219 A HA -0.061 4.255 4.320 -0.006 0.000 0.215 219 A C 1.983 179.553 177.584 -0.024 0.000 1.152 219 A CA 0.898 52.914 52.037 -0.035 0.000 0.716 219 A CB -0.076 18.919 19.000 -0.009 0.000 0.794 219 A HN 0.751 nan 8.150 nan 0.000 0.465 220 K N -0.485 119.901 120.400 -0.023 0.000 2.202 220 K HA -0.061 4.255 4.320 -0.006 0.000 0.201 220 K C 1.893 178.480 176.600 -0.022 0.000 1.051 220 K CA 1.498 57.776 56.287 -0.014 0.000 0.977 220 K CB 0.018 32.514 32.500 -0.007 0.000 0.792 220 K HN 0.531 nan 8.250 nan 0.000 0.469 221 T N -1.924 112.608 114.554 -0.036 0.000 3.044 221 T HA 0.172 4.518 4.350 -0.006 0.000 0.250 221 T C 0.490 175.161 174.700 -0.049 0.000 1.081 221 T CA -0.334 61.744 62.100 -0.038 0.000 1.040 221 T CB 0.349 69.193 68.868 -0.040 0.000 0.962 221 T HN -0.156 nan 8.240 nan 0.000 0.506 222 V N 2.087 121.959 119.914 -0.070 0.000 2.394 222 V HA 0.679 4.795 4.120 -0.006 0.000 0.282 222 V C 1.623 177.694 176.094 -0.039 0.000 1.031 222 V CA -0.418 61.837 62.300 -0.075 0.000 0.881 222 V CB 0.806 32.535 31.823 -0.157 0.000 0.982 222 V HN 0.444 nan 8.190 nan 0.000 0.451 223 A N 3.329 126.139 122.820 -0.018 0.000 1.902 223 A HA -0.107 4.210 4.320 -0.006 0.000 0.217 223 A C 1.214 178.798 177.584 0.000 0.000 1.181 223 A CA 1.758 53.792 52.037 -0.006 0.000 0.623 223 A CB -0.107 18.894 19.000 0.001 0.000 0.818 223 A HN 0.774 nan 8.150 nan 0.000 0.443 224 D N -1.748 118.658 120.400 0.010 0.000 2.441 224 D HA 0.274 4.910 4.640 -0.006 0.000 0.287 224 D C -2.023 174.300 176.300 0.038 0.000 1.198 224 D CA -1.872 52.141 54.000 0.020 0.000 0.894 224 D CB 0.996 41.811 40.800 0.024 0.000 1.070 224 D HN 0.092 nan 8.370 nan 0.000 0.499 225 P HA -0.088 nan 4.420 nan 0.000 0.218 225 P C 1.239 178.580 177.300 0.070 0.000 1.149 225 P CA 0.652 63.766 63.100 0.023 0.000 0.817 225 P CB 0.367 32.057 31.700 -0.017 0.000 0.785 226 A N 0.760 123.601 122.820 0.036 0.000 1.902 226 A HA -0.085 4.231 4.320 -0.006 0.000 0.217 226 A C 2.485 180.083 177.584 0.022 0.000 1.181 226 A CA 2.271 54.321 52.037 0.020 0.000 0.623 226 A CB -1.545 17.453 19.000 -0.004 0.000 0.818 226 A HN 0.225 nan 8.150 nan 0.000 0.443 227 A N -1.599 121.240 122.820 0.031 0.000 1.902 227 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 227 A C 2.132 179.729 177.584 0.022 0.000 1.181 227 A CA 1.627 53.673 52.037 0.016 0.000 0.623 227 A CB -0.835 18.175 19.000 0.018 0.000 0.818 227 A HN 0.743 nan 8.150 nan 0.000 0.443 228 Y N 0.549 120.817 120.300 -0.053 0.000 2.097 228 Y HA -0.235 4.308 4.550 -0.012 0.000 0.282 228 Y C 2.111 177.953 175.900 -0.096 0.000 1.152 228 Y CA 1.934 59.996 58.100 -0.063 0.000 1.136 228 Y CB -0.090 38.341 38.460 -0.049 0.000 0.975 228 Y HN 0.238 nan 8.280 nan 0.000 0.498 229 I N 0.606 121.238 120.570 0.104 0.000 2.179 229 I HA -0.296 3.871 4.170 -0.006 0.000 0.242 229 I C 2.399 178.410 176.117 -0.176 0.000 1.088 229 I CA 1.621 62.897 61.300 -0.040 0.000 1.357 229 I CB -1.164 36.843 38.000 0.011 0.000 1.051 229 I HN 0.346 nan 8.210 nan 0.000 0.409 230 R N 0.644 121.072 120.500 -0.120 0.000 2.103 230 R HA -0.228 4.108 4.340 -0.006 0.000 0.242 230 R C 2.280 178.469 176.300 -0.184 0.000 1.142 230 R CA 1.530 57.550 56.100 -0.134 0.000 0.960 230 R CB -0.362 29.889 30.300 -0.081 0.000 0.858 230 R HN 0.358 nan 8.270 nan 0.000 0.439 231 K N 0.849 121.125 120.400 -0.208 0.000 2.026 231 K HA -0.153 4.163 4.320 -0.006 0.000 0.208 231 K C 1.720 178.134 176.600 -0.309 0.000 1.048 231 K CA 1.355 57.501 56.287 -0.236 0.000 0.929 231 K CB 0.167 32.511 32.500 -0.259 0.000 0.713 231 K HN 0.008 nan 8.250 nan 0.000 0.439 232 E N -0.125 119.817 120.200 -0.431 0.000 2.418 232 E HA -0.074 4.272 4.350 -0.006 0.000 0.197 232 E C 1.195 177.410 176.600 -0.641 0.000 1.026 232 E CA 1.232 57.335 56.400 -0.495 0.000 0.862 232 E CB 0.340 29.706 29.700 -0.557 0.000 0.799 232 E HN 0.511 nan 8.360 nan 0.000 0.518 233 T N -1.960 112.225 114.554 -0.616 0.000 3.174 233 T HA 0.136 4.482 4.350 -0.006 0.000 0.269 233 T C -0.276 174.233 174.700 -0.319 0.000 1.017 233 T CA -0.410 61.213 62.100 -0.794 0.000 0.899 233 T CB -0.002 68.429 68.868 -0.727 0.000 1.077 233 T HN -0.232 nan 8.240 nan 0.000 0.552 234 D N 1.429 121.702 120.400 -0.211 0.000 2.697 234 D HA -0.070 4.566 4.640 -0.006 0.000 0.235 234 D C 1.256 177.512 176.300 -0.073 0.000 1.167 234 D CA 1.841 55.782 54.000 -0.099 0.000 0.656 234 D CB -1.622 39.161 40.800 -0.028 0.000 1.025 234 D HN 0.981 nan 8.370 nan 0.000 0.419 235 G N -1.639 107.104 108.800 -0.095 0.000 2.184 235 G HA2 0.362 4.318 3.960 -0.006 0.000 0.206 235 G HA3 0.362 4.318 3.960 -0.006 0.000 0.206 235 G C 0.643 175.508 174.900 -0.058 0.000 0.995 235 G CA 0.418 45.480 45.100 -0.062 0.000 0.651 235 G HN 1.655 nan 8.290 nan 0.000 0.511 236 G N -1.285 107.465 108.800 -0.083 0.000 2.428 236 G HA2 0.574 4.530 3.960 -0.006 0.000 0.681 236 G HA3 0.574 4.530 3.960 -0.006 0.000 0.681 236 G C -0.096 174.787 174.900 -0.028 0.000 1.340 236 G CA 0.767 45.830 45.100 -0.063 0.000 0.915 236 G HN 2.059 nan 8.290 nan 0.000 0.645 237 A N 0.117 122.937 122.820 0.001 0.000 2.340 237 A HA 0.659 4.975 4.320 -0.006 0.000 0.268 237 A C 1.261 178.896 177.584 0.085 0.000 1.100 237 A CA 0.450 52.541 52.037 0.091 0.000 0.803 237 A CB 0.772 19.838 19.000 0.109 0.000 1.043 237 A HN 0.859 nan 8.150 nan 0.000 0.488 238 Q N 0.843 120.715 119.800 0.119 0.000 2.224 238 Q HA 0.138 4.474 4.340 -0.006 0.000 0.203 238 Q C 0.917 176.947 176.000 0.050 0.000 0.970 238 Q CA 1.567 57.414 55.803 0.072 0.000 0.865 238 Q CB 0.007 28.788 28.738 0.070 0.000 0.922 238 Q HN 0.872 nan 8.270 nan 0.000 0.445 239 G N -1.289 107.549 108.800 0.064 0.000 2.620 239 G HA2 0.601 4.557 3.960 -0.006 0.000 0.301 239 G HA3 0.601 4.557 3.960 -0.006 0.000 0.301 239 G C -1.599 173.330 174.900 0.049 0.000 1.347 239 G CA -0.514 44.611 45.100 0.042 0.000 0.971 239 G HN -0.082 nan 8.290 nan 0.000 0.488 240 V N 1.512 121.444 119.914 0.029 0.000 2.577 240 V HA 0.495 4.611 4.120 -0.006 0.000 0.303 240 V C -0.845 175.262 176.094 0.023 0.000 1.042 240 V CA -0.736 61.582 62.300 0.030 0.000 0.872 240 V CB 1.649 33.481 31.823 0.015 0.000 0.998 240 V HN 0.715 nan 8.190 nan 0.000 0.423 241 L N 6.197 127.437 121.223 0.027 0.000 2.280 241 L HA 0.660 4.997 4.340 -0.006 0.000 0.287 241 L C -0.457 176.428 176.870 0.025 0.000 1.023 241 L CA 0.003 54.854 54.840 0.018 0.000 0.819 241 L CB 1.628 43.696 42.059 0.014 0.000 1.212 241 L HN 0.490 nan 8.230 nan 0.000 0.420 242 V N 4.377 124.304 119.914 0.021 0.000 2.333 242 V HA 0.266 4.383 4.120 -0.006 0.000 0.274 242 V C 1.119 177.219 176.094 0.009 0.000 1.028 242 V CA 0.241 62.558 62.300 0.028 0.000 0.851 242 V CB 0.697 32.550 31.823 0.050 0.000 1.000 242 V HN 0.931 nan 8.190 nan 0.000 0.456 243 T N 0.882 115.447 114.554 0.019 0.000 3.037 243 T HA 0.346 4.692 4.350 -0.006 0.000 0.251 243 T C 0.658 175.358 174.700 0.001 0.000 1.079 243 T CA 0.575 62.683 62.100 0.012 0.000 1.067 243 T CB 0.440 69.328 68.868 0.034 0.000 0.948 243 T HN 0.785 nan 8.240 nan 0.000 0.496 244 A N 1.315 124.142 122.820 0.010 0.000 2.545 244 A HA 0.650 4.966 4.320 -0.006 0.000 0.300 244 A C -0.431 177.169 177.584 0.027 0.000 1.252 244 A CA -0.628 51.412 52.037 0.004 0.000 0.753 244 A CB 1.136 20.148 19.000 0.020 0.000 1.144 244 A HN 0.253 nan 8.150 nan 0.000 0.457 245 V N 3.503 123.422 119.914 0.008 0.000 2.162 245 V HA 0.198 4.314 4.120 -0.006 0.000 0.255 245 V C 0.944 177.127 176.094 0.149 0.000 1.304 245 V CA 0.223 62.528 62.300 0.009 0.000 1.198 245 V CB -0.590 31.125 31.823 -0.180 0.000 1.333 245 V HN 0.909 nan 8.190 nan 0.000 0.493 246 S N 4.098 119.908 115.700 0.184 0.000 2.632 246 S HA 0.420 4.886 4.470 -0.006 0.000 0.267 246 S C -1.555 173.278 174.600 0.388 0.000 1.276 246 S CA -1.196 57.148 58.200 0.240 0.000 0.998 246 S CB 1.380 64.665 63.200 0.143 0.000 0.953 246 S HN 0.333 nan 8.310 nan 0.000 0.547 247 P HA -0.050 nan 4.420 nan 0.000 0.215 247 P C 1.851 179.321 177.300 0.284 0.000 1.153 247 P CA 2.407 65.701 63.100 0.324 0.000 0.853 247 P CB -0.345 31.374 31.700 0.032 0.000 0.788 248 K N -0.006 120.498 120.400 0.174 0.000 2.026 248 K HA -0.048 4.268 4.320 -0.006 0.000 0.208 248 K C 2.269 178.949 176.600 0.134 0.000 1.048 248 K CA 1.894 58.256 56.287 0.125 0.000 0.929 248 K CB -1.813 30.735 32.500 0.079 0.000 0.713 248 K HN 0.185 nan 8.250 nan 0.000 0.439 249 A N -0.135 122.778 122.820 0.155 0.000 1.933 249 A HA 0.089 4.405 4.320 -0.006 0.000 0.218 249 A C 2.206 179.884 177.584 0.155 0.000 1.175 249 A CA 1.649 53.763 52.037 0.129 0.000 0.628 249 A CB -0.520 18.550 19.000 0.117 0.000 0.814 249 A HN 0.630 nan 8.150 nan 0.000 0.444 250 F N 0.842 120.828 119.950 0.060 0.000 2.113 250 F HA -0.126 4.396 4.527 -0.008 0.000 0.297 250 F C 2.218 178.044 175.800 0.045 0.000 1.103 250 F CA 2.032 60.047 58.000 0.024 0.000 1.248 250 F CB -0.380 38.631 39.000 0.017 0.000 0.999 250 F HN 0.452 nan 8.300 nan 0.000 0.475 251 E N -0.222 119.993 120.200 0.024 0.000 2.051 251 E HA -0.282 4.065 4.350 -0.006 0.000 0.192 251 E C 2.136 178.672 176.600 -0.108 0.000 0.991 251 E CA 1.671 58.020 56.400 -0.085 0.000 0.799 251 E CB -0.250 29.482 29.700 0.052 0.000 0.748 251 E HN 0.614 nan 8.360 nan 0.000 0.449 252 Q N -0.096 119.681 119.800 -0.038 0.000 2.119 252 Q HA -0.099 4.237 4.340 -0.006 0.000 0.201 252 Q C 2.215 178.178 176.000 -0.061 0.000 0.972 252 Q CA 1.190 56.974 55.803 -0.033 0.000 0.847 252 Q CB -0.126 28.614 28.738 0.003 0.000 0.903 252 Q HN 0.360 nan 8.270 nan 0.000 0.433 253 A N 1.037 123.810 122.820 -0.077 0.000 1.908 253 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 253 A C 2.027 179.529 177.584 -0.136 0.000 1.181 253 A CA 1.193 53.180 52.037 -0.084 0.000 0.627 253 A CB -0.731 18.234 19.000 -0.060 0.000 0.818 253 A HN 0.319 nan 8.150 nan 0.000 0.445 254 L N -0.884 120.189 121.223 -0.249 0.000 2.265 254 L HA -0.107 4.230 4.340 -0.006 0.000 0.215 254 L C 2.532 179.325 176.870 -0.128 0.000 1.117 254 L CA 0.838 55.538 54.840 -0.232 0.000 0.782 254 L CB -0.453 41.394 42.059 -0.354 0.000 0.914 254 L HN 0.521 nan 8.230 nan 0.000 0.441 255 G N -1.133 107.608 108.800 -0.098 0.000 2.712 255 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.212 255 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.212 255 G C 1.495 176.369 174.900 -0.043 0.000 1.142 255 G CA -0.082 44.984 45.100 -0.056 0.000 0.789 255 G HN 0.232 nan 8.290 nan 0.000 0.535 256 M N 0.071 119.644 119.600 -0.045 0.000 2.510 256 M HA 0.230 4.706 4.480 -0.006 0.000 0.256 256 M C 0.666 176.949 176.300 -0.029 0.000 1.132 256 M CA 0.068 55.349 55.300 -0.031 0.000 1.105 256 M CB 1.035 33.625 32.600 -0.017 0.000 1.375 256 M HN -0.025 nan 8.290 nan 0.000 0.477 257 V N 1.487 121.382 119.914 -0.033 0.000 2.546 257 V HA 0.567 4.683 4.120 -0.006 0.000 0.284 257 V C 0.155 176.237 176.094 -0.020 0.000 1.050 257 V CA -0.746 61.542 62.300 -0.020 0.000 0.981 257 V CB 1.111 32.917 31.823 -0.027 0.000 0.990 257 V HN 0.268 nan 8.190 nan 0.000 0.474 258 A N 7.198 130.014 122.820 -0.007 0.000 2.366 258 A HA 0.450 4.767 4.320 -0.006 0.000 0.249 258 A C 0.556 178.134 177.584 -0.010 0.000 1.084 258 A CA -0.340 51.693 52.037 -0.007 0.000 0.794 258 A CB 0.112 19.117 19.000 0.009 0.000 1.034 258 A HN 0.917 nan 8.150 nan 0.000 0.491 259 R N -0.067 120.426 120.500 -0.012 0.000 2.638 259 R HA 0.258 4.594 4.340 -0.006 0.000 0.268 259 R C 1.346 177.640 176.300 -0.010 0.000 1.006 259 R CA 1.284 57.375 56.100 -0.016 0.000 1.088 259 R CB -0.055 30.234 30.300 -0.018 0.000 0.950 259 R HN 1.580 nan 8.270 nan 0.000 0.419 260 G N 1.378 110.169 108.800 -0.014 0.000 2.184 260 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.264 260 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.264 260 G C 0.498 175.396 174.900 -0.005 0.000 0.975 260 G CA 0.121 45.215 45.100 -0.010 0.000 0.642 260 G HN 0.897 nan 8.290 nan 0.000 0.536 261 G N -1.316 107.482 108.800 -0.004 0.000 2.547 261 G HA2 0.614 4.571 3.960 -0.006 0.000 0.291 261 G HA3 0.614 4.571 3.960 -0.006 0.000 0.291 261 G C -0.317 174.581 174.900 -0.003 0.000 1.211 261 G CA 0.533 45.635 45.100 0.002 0.000 0.950 261 G HN 0.623 nan 8.290 nan 0.000 0.504 262 T N -0.236 114.318 114.554 0.001 0.000 2.848 262 T HA 0.442 4.788 4.350 -0.006 0.000 0.285 262 T C -0.472 174.227 174.700 -0.001 0.000 0.995 262 T CA -0.261 61.837 62.100 -0.002 0.000 0.970 262 T CB 1.759 70.626 68.868 -0.002 0.000 0.976 262 T HN 0.309 nan 8.240 nan 0.000 0.441 263 V N 3.026 122.939 119.914 -0.002 0.000 2.350 263 V HA 0.549 4.665 4.120 -0.006 0.000 0.276 263 V C 0.292 176.393 176.094 0.012 0.000 1.028 263 V CA -0.578 61.725 62.300 0.005 0.000 0.860 263 V CB 1.472 33.295 31.823 -0.000 0.000 0.990 263 V HN 0.896 nan 8.190 nan 0.000 0.453 264 S N 6.255 121.959 115.700 0.006 0.000 2.433 264 S HA 0.715 5.181 4.470 -0.006 0.000 0.310 264 S C -0.715 173.879 174.600 -0.009 0.000 1.097 264 S CA -0.584 57.611 58.200 -0.007 0.000 1.103 264 S CB 0.392 63.583 63.200 -0.016 0.000 0.992 264 S HN 0.567 nan 8.310 nan 0.000 0.469 265 L N 5.441 126.646 121.223 -0.030 0.000 2.296 265 L HA 0.519 4.856 4.340 -0.006 0.000 0.286 265 L C 0.830 177.654 176.870 -0.076 0.000 1.023 265 L CA -0.404 54.401 54.840 -0.057 0.000 0.812 265 L CB 1.350 43.345 42.059 -0.107 0.000 1.223 265 L HN 0.738 nan 8.230 nan 0.000 0.421 266 N N 1.095 119.754 118.700 -0.070 0.000 2.294 266 N HA 0.083 4.820 4.740 -0.006 0.000 0.186 266 N C 0.815 176.272 175.510 -0.088 0.000 1.107 266 N CA -0.206 52.802 53.050 -0.070 0.000 0.884 266 N CB 0.785 39.248 38.487 -0.040 0.000 1.030 266 N HN 0.751 nan 8.380 nan 0.000 0.482 267 G N 0.368 109.107 108.800 -0.102 0.000 2.599 267 G HA2 0.442 4.398 3.960 -0.006 0.000 0.264 267 G HA3 0.442 4.398 3.960 -0.006 0.000 0.264 267 G C -0.331 174.486 174.900 -0.139 0.000 1.200 267 G CA -0.350 44.691 45.100 -0.099 0.000 0.896 267 G HN 0.109 nan 8.290 nan 0.000 0.536 268 L N 2.293 123.456 121.223 -0.099 0.000 2.732 268 L HA 0.256 4.592 4.340 -0.006 0.000 0.246 268 L C -1.849 174.962 176.870 -0.098 0.000 1.407 268 L CA -1.270 53.460 54.840 -0.183 0.000 0.861 268 L CB 1.240 43.122 42.059 -0.294 0.000 1.161 268 L HN 0.404 nan 8.230 nan 0.000 0.510 269 P HA 0.350 nan 4.420 nan 0.000 0.276 269 P C -2.502 174.837 177.300 0.065 0.000 1.252 269 P CA -0.965 62.182 63.100 0.077 0.000 0.802 269 P CB 0.075 31.901 31.700 0.210 0.000 1.035 270 P HA 0.343 nan 4.420 nan 0.000 0.276 270 P C 0.316 177.643 177.300 0.045 0.000 1.252 270 P CA 0.415 63.546 63.100 0.051 0.000 0.802 270 P CB 0.271 32.008 31.700 0.062 0.000 1.035 271 G N 1.199 110.000 108.800 0.003 0.000 2.782 271 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.228 271 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.228 271 G C -1.230 173.664 174.900 -0.009 0.000 1.372 271 G CA -0.587 44.485 45.100 -0.047 0.000 0.862 271 G HN 0.624 nan 8.290 nan 0.000 0.547 272 D N -0.417 119.941 120.400 -0.071 0.000 2.193 272 D HA 0.699 5.335 4.640 -0.006 0.000 0.249 272 D C -0.155 176.078 176.300 -0.112 0.000 1.034 272 D CA 0.148 54.151 54.000 0.006 0.000 0.902 272 D CB 1.080 41.875 40.800 -0.009 0.000 1.182 272 D HN 0.282 nan 8.370 nan 0.000 0.436 273 F N 1.045 120.932 119.950 -0.105 0.000 2.508 273 F HA 0.344 4.868 4.527 -0.005 0.000 0.325 273 F C -1.558 174.259 175.800 0.029 0.000 1.090 273 F CA -1.830 56.125 58.000 -0.076 0.000 0.945 273 F CB 1.591 40.410 39.000 -0.302 0.000 1.156 273 F HN 0.023 nan 8.300 nan 0.000 0.463 274 P HA 0.268 nan 4.420 nan 0.000 0.276 274 P C -1.387 176.095 177.300 0.303 0.000 1.235 274 P CA -0.257 62.966 63.100 0.205 0.000 0.772 274 P CB 1.712 33.493 31.700 0.135 0.000 0.871 275 L N 2.157 123.513 121.223 0.222 0.000 2.349 275 L HA 0.389 4.726 4.340 -0.006 0.000 0.278 275 L C 0.008 176.951 176.870 0.123 0.000 0.996 275 L CA -0.435 54.529 54.840 0.205 0.000 0.825 275 L CB 1.999 44.183 42.059 0.208 0.000 1.243 275 L HN 0.381 nan 8.230 nan 0.000 0.412 276 S N 5.173 120.931 115.700 0.097 0.000 2.416 276 S HA 0.272 4.739 4.470 -0.006 0.000 0.302 276 S C 1.457 176.123 174.600 0.110 0.000 1.120 276 S CA -0.360 57.900 58.200 0.100 0.000 1.067 276 S CB -0.267 62.990 63.200 0.094 0.000 1.057 276 S HN 0.673 nan 8.310 nan 0.000 0.518 277 I N 4.566 125.204 120.570 0.113 0.000 2.252 277 I HA -0.129 4.037 4.170 -0.006 0.000 0.245 277 I C 1.978 178.156 176.117 0.103 0.000 1.102 277 I CA 1.088 62.442 61.300 0.089 0.000 1.385 277 I CB -0.349 37.696 38.000 0.075 0.000 1.064 277 I HN 0.691 nan 8.210 nan 0.000 0.414 278 F N 2.412 122.364 119.950 0.003 0.000 2.063 278 F HA -0.356 4.167 4.527 -0.007 0.000 0.298 278 F C 2.373 178.170 175.800 -0.006 0.000 1.109 278 F CA 2.075 60.074 58.000 -0.001 0.000 1.212 278 F CB -0.348 38.652 39.000 -0.001 0.000 0.973 278 F HN 0.114 nan 8.300 nan 0.000 0.480 279 N N -0.159 118.680 118.700 0.232 0.000 2.188 279 N HA -0.146 4.590 4.740 -0.006 0.000 0.184 279 N C 1.928 177.431 175.510 -0.011 0.000 1.018 279 N CA 1.378 54.490 53.050 0.104 0.000 0.858 279 N CB -0.374 38.187 38.487 0.124 0.000 0.989 279 N HN 0.300 nan 8.380 nan 0.000 0.426 280 M N 0.370 119.969 119.600 -0.002 0.000 2.080 280 M HA -0.108 4.368 4.480 -0.006 0.000 0.260 280 M C 2.068 178.334 176.300 -0.057 0.000 1.068 280 M CA 1.051 56.337 55.300 -0.023 0.000 1.109 280 M CB -0.895 31.705 32.600 -0.001 0.000 1.342 280 M HN -0.072 nan 8.290 nan 0.000 0.405 281 V N 0.110 119.970 119.914 -0.091 0.000 2.323 281 V HA -0.217 3.899 4.120 -0.006 0.000 0.244 281 V C 2.435 178.429 176.094 -0.166 0.000 1.041 281 V CA 1.137 63.364 62.300 -0.123 0.000 1.025 281 V CB -0.808 30.931 31.823 -0.140 0.000 0.656 281 V HN 0.335 nan 8.190 nan 0.000 0.451 282 L N 1.046 122.114 121.223 -0.259 0.000 2.042 282 L HA -0.148 4.188 4.340 -0.006 0.000 0.210 282 L C 1.885 178.680 176.870 -0.126 0.000 1.076 282 L CA 2.047 56.742 54.840 -0.242 0.000 0.749 282 L CB -0.925 40.936 42.059 -0.329 0.000 0.893 282 L HN 0.345 nan 8.230 nan 0.000 0.432 283 N N -0.011 118.633 118.700 -0.092 0.000 2.336 283 N HA 0.119 4.855 4.740 -0.006 0.000 0.189 283 N C 1.087 176.569 175.510 -0.047 0.000 1.113 283 N CA 0.845 53.862 53.050 -0.055 0.000 0.858 283 N CB 0.115 38.579 38.487 -0.039 0.000 0.970 283 N HN 0.458 nan 8.380 nan 0.000 0.471 284 G N 0.872 109.640 108.800 -0.054 0.000 2.273 284 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.280 284 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.280 284 G C -0.063 174.818 174.900 -0.032 0.000 1.047 284 G CA 0.209 45.284 45.100 -0.042 0.000 0.869 284 G HN 0.167 nan 8.290 nan 0.000 0.502 285 V N 0.051 119.945 119.914 -0.032 0.000 2.644 285 V HA 0.676 4.793 4.120 -0.006 0.000 0.295 285 V C 0.842 176.924 176.094 -0.020 0.000 1.053 285 V CA 0.043 62.328 62.300 -0.026 0.000 0.987 285 V CB 1.853 33.657 31.823 -0.031 0.000 1.006 285 V HN 0.352 nan 8.190 nan 0.000 0.472 286 T N 3.499 118.044 114.554 -0.016 0.000 2.797 286 T HA 0.600 4.947 4.350 -0.006 0.000 0.279 286 T C -0.599 174.099 174.700 -0.004 0.000 0.991 286 T CA -0.319 61.774 62.100 -0.012 0.000 0.979 286 T CB 1.530 70.390 68.868 -0.013 0.000 0.943 286 T HN 0.361 nan 8.240 nan 0.000 0.444 287 V N 4.004 123.921 119.914 0.005 0.000 2.487 287 V HA 0.679 4.796 4.120 -0.006 0.000 0.298 287 V C -0.066 176.030 176.094 0.002 0.000 1.028 287 V CA -0.866 61.450 62.300 0.026 0.000 0.860 287 V CB 1.740 33.610 31.823 0.078 0.000 0.991 287 V HN 0.769 nan 8.190 nan 0.000 0.427 288 R N 2.762 123.257 120.500 -0.008 0.000 2.604 288 R HA 0.677 5.013 4.340 -0.006 0.000 0.281 288 R C -0.256 176.016 176.300 -0.046 0.000 1.020 288 R CA -0.425 55.655 56.100 -0.033 0.000 0.899 288 R CB 2.094 32.376 30.300 -0.029 0.000 1.205 288 R HN 0.883 nan 8.270 nan 0.000 0.450 289 G N 0.876 109.634 108.800 -0.070 0.000 2.377 289 G HA2 0.439 4.395 3.960 -0.006 0.000 0.299 289 G HA3 0.439 4.395 3.960 -0.006 0.000 0.299 289 G C -1.115 173.746 174.900 -0.065 0.000 1.150 289 G CA -0.315 44.733 45.100 -0.086 0.000 0.847 289 G HN 0.398 nan 8.290 nan 0.000 0.501 290 S N 0.776 116.440 115.700 -0.060 0.000 2.603 290 S HA 0.631 5.097 4.470 -0.006 0.000 0.274 290 S C -0.658 173.914 174.600 -0.047 0.000 1.168 290 S CA -0.755 57.427 58.200 -0.030 0.000 0.963 290 S CB 0.466 63.659 63.200 -0.012 0.000 1.078 290 S HN 0.905 nan 8.310 nan 0.000 0.477 291 I N 2.467 123.013 120.570 -0.039 0.000 2.865 291 I HA 0.863 5.029 4.170 -0.006 0.000 0.302 291 I C 0.748 176.857 176.117 -0.013 0.000 1.140 291 I CA -1.090 60.175 61.300 -0.058 0.000 1.021 291 I CB 1.465 39.385 38.000 -0.133 0.000 1.233 291 I HN 0.774 nan 8.210 nan 0.000 0.427 292 V N 0.863 120.769 119.914 -0.014 0.000 0.691 292 V HA 0.024 4.140 4.120 -0.006 0.000 0.092 292 V C 0.235 176.371 176.094 0.069 0.000 0.768 292 V CA 0.583 62.914 62.300 0.052 0.000 3.097 292 V CB -2.146 29.747 31.823 0.118 0.000 0.180 292 V HN 2.263 nan 8.190 nan 0.000 0.062 293 G N -1.726 107.136 108.800 0.103 0.000 2.506 293 G HA2 0.750 4.706 3.960 -0.006 0.000 0.292 293 G HA3 0.750 4.706 3.960 -0.006 0.000 0.292 293 G C -0.607 174.343 174.900 0.084 0.000 1.425 293 G CA 0.398 45.541 45.100 0.073 0.000 0.788 293 G HN 2.469 nan 8.290 nan 0.000 0.490 294 T N -1.697 112.869 114.554 0.019 0.000 2.726 294 T HA 0.298 4.644 4.350 -0.006 0.000 0.294 294 T C 1.527 176.255 174.700 0.045 0.000 1.013 294 T CA -0.061 62.050 62.100 0.017 0.000 0.996 294 T CB 1.250 70.057 68.868 -0.101 0.000 1.016 294 T HN 0.582 nan 8.240 nan 0.000 0.529 295 R N -0.474 120.053 120.500 0.045 0.000 2.105 295 R HA -0.046 4.290 4.340 -0.006 0.000 0.239 295 R C 2.217 178.526 176.300 0.015 0.000 1.135 295 R CA 1.095 57.212 56.100 0.029 0.000 0.967 295 R CB -0.663 29.612 30.300 -0.042 0.000 0.861 295 R HN 0.503 nan 8.270 nan 0.000 0.442 296 L N 1.263 122.477 121.223 -0.014 0.000 2.056 296 L HA -0.130 4.206 4.340 -0.006 0.000 0.207 296 L C 1.274 178.166 176.870 0.037 0.000 1.078 296 L CA 1.881 56.716 54.840 -0.008 0.000 0.749 296 L CB -0.422 41.611 42.059 -0.043 0.000 0.901 296 L HN 0.057 nan 8.230 nan 0.000 0.433 297 D N -0.477 119.949 120.400 0.044 0.000 2.123 297 D HA -0.224 4.412 4.640 -0.006 0.000 0.196 297 D C 2.171 178.558 176.300 0.143 0.000 0.992 297 D CA 1.636 55.722 54.000 0.145 0.000 0.833 297 D CB -0.216 40.637 40.800 0.088 0.000 0.954 297 D HN 0.336 nan 8.370 nan 0.000 0.455 298 L N 0.804 122.082 121.223 0.091 0.000 2.056 298 L HA -0.171 4.166 4.340 -0.006 0.000 0.207 298 L C 2.276 179.179 176.870 0.055 0.000 1.078 298 L CA 1.680 56.568 54.840 0.079 0.000 0.749 298 L CB -0.711 41.401 42.059 0.089 0.000 0.901 298 L HN -0.146 nan 8.230 nan 0.000 0.433 299 Q N 0.221 120.050 119.800 0.049 0.000 2.061 299 Q HA -0.253 4.083 4.340 -0.006 0.000 0.204 299 Q C 2.099 178.100 176.000 0.000 0.000 0.984 299 Q CA 2.348 58.171 55.803 0.033 0.000 0.846 299 Q CB -0.260 28.494 28.738 0.027 0.000 0.902 299 Q HN 0.663 nan 8.270 nan 0.000 0.421 300 E N -0.498 119.704 120.200 0.003 0.000 2.085 300 E HA -0.195 4.151 4.350 -0.006 0.000 0.194 300 E C 1.994 178.533 176.600 -0.102 0.000 0.994 300 E CA 1.456 57.834 56.400 -0.036 0.000 0.801 300 E CB -0.197 29.570 29.700 0.112 0.000 0.743 300 E HN 0.558 nan 8.360 nan 0.000 0.453 301 S N 0.816 116.408 115.700 -0.179 0.000 2.383 301 S HA -0.114 4.353 4.470 -0.006 0.000 0.227 301 S C 2.074 176.755 174.600 0.135 0.000 1.026 301 S CA 0.671 58.797 58.200 -0.123 0.000 0.981 301 S CB -0.427 62.673 63.200 -0.166 0.000 0.818 301 S HN 0.160 nan 8.310 nan 0.000 0.472 302 L N 1.393 122.656 121.223 0.067 0.000 2.093 302 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 302 L C 2.353 179.236 176.870 0.022 0.000 1.085 302 L CA 1.448 56.324 54.840 0.059 0.000 0.755 302 L CB -0.673 41.413 42.059 0.045 0.000 0.904 302 L HN 0.235 nan 8.230 nan 0.000 0.435 303 D N -0.172 120.206 120.400 -0.035 0.000 2.144 303 D HA -0.171 4.466 4.640 -0.006 0.000 0.199 303 D C 2.087 178.283 176.300 -0.173 0.000 0.984 303 D CA 1.335 55.254 54.000 -0.136 0.000 0.834 303 D CB -0.199 40.460 40.800 -0.234 0.000 0.955 303 D HN 0.211 nan 8.370 nan 0.000 0.465 304 F N 1.357 121.267 119.950 -0.066 0.000 2.134 304 F HA -0.129 4.400 4.527 0.004 0.000 0.299 304 F C 2.510 178.248 175.800 -0.104 0.000 1.097 304 F CA 1.040 58.993 58.000 -0.078 0.000 1.264 304 F CB -0.429 38.532 39.000 -0.066 0.000 1.001 304 F HN -0.075 nan 8.300 nan 0.000 0.479 305 A N 0.115 122.987 122.820 0.085 0.000 1.877 305 A HA -0.111 4.205 4.320 -0.006 0.000 0.216 305 A C 2.401 179.979 177.584 -0.010 0.000 1.186 305 A CA 1.762 53.806 52.037 0.011 0.000 0.620 305 A CB -1.345 17.667 19.000 0.021 0.000 0.822 305 A HN 0.313 nan 8.150 nan 0.000 0.443 306 A N -0.164 122.645 122.820 -0.020 0.000 1.940 306 A HA -0.183 4.134 4.320 -0.006 0.000 0.219 306 A C 1.541 179.098 177.584 -0.045 0.000 1.176 306 A CA 1.957 53.971 52.037 -0.038 0.000 0.631 306 A CB -0.523 18.448 19.000 -0.049 0.000 0.814 306 A HN 0.432 nan 8.150 nan 0.000 0.446 307 D N -1.626 118.742 120.400 -0.055 0.000 2.340 307 D HA 0.300 4.936 4.640 -0.006 0.000 0.220 307 D C 1.323 177.607 176.300 -0.028 0.000 1.039 307 D CA 1.081 55.048 54.000 -0.055 0.000 0.866 307 D CB 0.079 40.823 40.800 -0.093 0.000 0.913 307 D HN 0.608 nan 8.370 nan 0.000 0.523 308 G N 0.978 109.767 108.800 -0.019 0.000 2.157 308 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.248 308 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.248 308 G C 1.305 176.199 174.900 -0.010 0.000 0.979 308 G CA 0.205 45.295 45.100 -0.016 0.000 0.650 308 G HN 0.263 nan 8.290 nan 0.000 0.529 309 K N -0.647 119.760 120.400 0.011 0.000 2.243 309 K HA 0.289 4.605 4.320 -0.006 0.000 0.201 309 K C 0.781 177.333 176.600 -0.080 0.000 1.051 309 K CA 0.848 57.147 56.287 0.020 0.000 0.970 309 K CB 0.719 33.320 32.500 0.169 0.000 0.755 309 K HN 0.396 nan 8.250 nan 0.000 0.465 310 V N 1.588 121.424 119.914 -0.131 0.000 2.577 310 V HA 0.462 4.578 4.120 -0.006 0.000 0.303 310 V C -0.455 175.553 176.094 -0.143 0.000 1.042 310 V CA -0.910 61.230 62.300 -0.267 0.000 0.872 310 V CB 1.517 32.958 31.823 -0.637 0.000 0.998 310 V HN 0.146 nan 8.190 nan 0.000 0.423 311 K N 2.525 122.866 120.400 -0.098 0.000 2.507 311 K HA 0.904 5.220 4.320 -0.006 0.000 0.252 311 K C -0.200 176.422 176.600 0.036 0.000 0.943 311 K CA -0.062 56.210 56.287 -0.024 0.000 0.808 311 K CB 1.766 34.265 32.500 -0.001 0.000 1.142 311 K HN 1.405 nan 8.250 nan 0.000 0.426 312 A N 1.887 124.750 122.820 0.072 0.000 2.454 312 A HA 0.522 4.838 4.320 -0.006 0.000 0.260 312 A C 0.489 178.209 177.584 0.227 0.000 1.106 312 A CA 0.074 52.250 52.037 0.231 0.000 0.780 312 A CB -0.234 18.862 19.000 0.161 0.000 1.044 312 A HN 0.711 nan 8.150 nan 0.000 0.498 313 T N 3.557 118.280 114.554 0.283 0.000 2.752 313 T HA 0.448 4.794 4.350 -0.006 0.000 0.295 313 T C 0.259 174.959 174.700 0.000 0.000 0.923 313 T CA 0.466 62.568 62.100 0.003 0.000 1.112 313 T CB -0.572 68.167 68.868 -0.215 0.000 0.884 313 T HN 0.584 nan 8.240 nan 0.000 0.525 314 I N 1.283 121.859 120.570 0.010 0.000 2.740 314 I HA 0.677 4.843 4.170 -0.006 0.000 0.303 314 I C -0.520 175.589 176.117 -0.013 0.000 1.044 314 I CA -1.332 59.975 61.300 0.012 0.000 1.064 314 I CB 2.140 40.158 38.000 0.030 0.000 1.249 314 I HN 0.413 nan 8.210 nan 0.000 0.433 315 Q N 3.925 123.714 119.800 -0.019 0.000 2.341 315 Q HA 0.457 4.793 4.340 -0.006 0.000 0.268 315 Q C -0.655 175.323 176.000 -0.036 0.000 1.013 315 Q CA -0.573 55.212 55.803 -0.030 0.000 0.798 315 Q CB 1.575 30.291 28.738 -0.036 0.000 1.253 315 Q HN 0.902 nan 8.270 nan 0.000 0.457 316 T N 0.668 115.201 114.554 -0.035 0.000 2.899 316 T HA 0.890 5.236 4.350 -0.006 0.000 0.284 316 T C 0.353 175.017 174.700 -0.060 0.000 1.004 316 T CA 0.069 62.144 62.100 -0.043 0.000 1.043 316 T CB 1.594 70.445 68.868 -0.029 0.000 1.013 316 T HN 0.708 nan 8.240 nan 0.000 0.518 317 G N -0.505 108.248 108.800 -0.078 0.000 2.606 317 G HA2 0.711 4.667 3.960 -0.006 0.000 0.300 317 G HA3 0.711 4.667 3.960 -0.006 0.000 0.300 317 G C -1.360 173.475 174.900 -0.109 0.000 1.360 317 G CA -0.509 44.532 45.100 -0.098 0.000 0.783 317 G HN 0.926 nan 8.290 nan 0.000 0.484 318 K N -0.709 119.618 120.400 -0.122 0.000 2.267 318 K HA 0.740 5.056 4.320 -0.006 0.000 0.246 318 K C 0.928 177.427 176.600 -0.169 0.000 0.954 318 K CA -0.287 55.926 56.287 -0.122 0.000 0.824 318 K CB 1.416 33.862 32.500 -0.089 0.000 1.167 318 K HN 0.987 nan 8.250 nan 0.000 0.431 319 L N 0.727 121.849 121.223 -0.169 0.000 2.129 319 L HA -0.138 4.199 4.340 -0.006 0.000 0.212 319 L C 1.866 178.629 176.870 -0.179 0.000 1.087 319 L CA 2.302 57.017 54.840 -0.209 0.000 0.757 319 L CB -0.346 41.622 42.059 -0.151 0.000 0.896 319 L HN 0.906 nan 8.230 nan 0.000 0.434 320 E N -0.709 119.416 120.200 -0.126 0.000 2.274 320 E HA -0.137 4.209 4.350 -0.006 0.000 0.194 320 E C 1.449 177.984 176.600 -0.108 0.000 0.996 320 E CA 0.989 57.331 56.400 -0.098 0.000 0.840 320 E CB -0.206 29.453 29.700 -0.069 0.000 0.772 320 E HN 0.498 nan 8.360 nan 0.000 0.491 321 D N 0.094 120.413 120.400 -0.136 0.000 2.363 321 D HA -0.038 4.598 4.640 -0.006 0.000 0.226 321 D C 1.901 178.087 176.300 -0.191 0.000 1.020 321 D CA 0.630 54.547 54.000 -0.139 0.000 0.892 321 D CB -0.184 40.533 40.800 -0.138 0.000 0.900 321 D HN 0.290 nan 8.370 nan 0.000 0.531 322 I N 1.025 121.452 120.570 -0.238 0.000 2.151 322 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 322 I C 2.187 178.137 176.117 -0.277 0.000 1.080 322 I CA 1.729 62.811 61.300 -0.364 0.000 1.339 322 I CB -0.935 36.877 38.000 -0.313 0.000 1.039 322 I HN 0.062 nan 8.210 nan 0.000 0.409 323 N N 0.853 119.515 118.700 -0.063 0.000 2.188 323 N HA -0.053 4.683 4.740 -0.006 0.000 0.184 323 N C 2.161 177.700 175.510 0.048 0.000 1.018 323 N CA 1.702 54.799 53.050 0.078 0.000 0.858 323 N CB -0.390 38.137 38.487 0.066 0.000 0.989 323 N HN 0.706 nan 8.380 nan 0.000 0.426 324 A N 1.484 124.291 122.820 -0.023 0.000 1.873 324 A HA -0.028 4.288 4.320 -0.006 0.000 0.215 324 A C 2.348 179.907 177.584 -0.041 0.000 1.186 324 A CA 0.675 52.698 52.037 -0.023 0.000 0.616 324 A CB -0.662 18.313 19.000 -0.040 0.000 0.823 324 A HN 0.153 nan 8.150 nan 0.000 0.442 325 I N -1.387 119.112 120.570 -0.119 0.000 2.113 325 I HA -0.329 3.838 4.170 -0.006 0.000 0.242 325 I C 2.278 178.338 176.117 -0.095 0.000 1.064 325 I CA 1.748 62.944 61.300 -0.173 0.000 1.320 325 I CB -0.424 37.373 38.000 -0.337 0.000 1.028 325 I HN 0.312 nan 8.210 nan 0.000 0.406 326 F N 1.044 120.961 119.950 -0.056 0.000 2.161 326 F HA -0.250 4.273 4.527 -0.007 0.000 0.300 326 F C 2.320 178.092 175.800 -0.046 0.000 1.089 326 F CA 1.336 59.304 58.000 -0.053 0.000 1.282 326 F CB -0.895 38.084 39.000 -0.034 0.000 1.010 326 F HN 0.183 nan 8.300 nan 0.000 0.485 327 D N 0.060 120.546 120.400 0.144 0.000 2.084 327 D HA -0.156 4.480 4.640 -0.006 0.000 0.196 327 D C 1.875 178.205 176.300 0.050 0.000 0.985 327 D CA 1.477 55.522 54.000 0.075 0.000 0.826 327 D CB -0.551 40.277 40.800 0.047 0.000 0.978 327 D HN 0.216 nan 8.370 nan 0.000 0.456 328 D N 0.341 120.758 120.400 0.028 0.000 2.149 328 D HA -0.135 4.501 4.640 -0.006 0.000 0.198 328 D C 2.167 178.481 176.300 0.024 0.000 0.990 328 D CA 0.691 54.699 54.000 0.013 0.000 0.839 328 D CB -0.259 40.534 40.800 -0.012 0.000 0.948 328 D HN 0.262 nan 8.370 nan 0.000 0.460 329 M N -0.042 119.574 119.600 0.026 0.000 2.159 329 M HA -0.112 4.364 4.480 -0.006 0.000 0.263 329 M C 1.511 177.856 176.300 0.075 0.000 1.063 329 M CA 0.978 56.293 55.300 0.026 0.000 1.110 329 M CB 0.089 32.674 32.600 -0.025 0.000 1.374 329 M HN -0.138 nan 8.290 nan 0.000 0.411 337 R N -0.160 120.381 120.500 0.069 0.000 2.589 337 R HA 0.533 4.870 4.340 -0.006 0.000 0.293 337 R C -0.419 175.897 176.300 0.026 0.000 0.963 337 R CA -0.907 55.243 56.100 0.083 0.000 0.905 337 R CB 1.607 31.985 30.300 0.130 0.000 1.144 337 R HN 0.416 nan 8.270 nan 0.000 0.459 338 I N 3.019 123.589 120.570 -0.001 0.000 2.342 338 I HA 0.271 4.437 4.170 -0.006 0.000 0.291 338 I C 0.207 176.298 176.117 -0.045 0.000 1.010 338 I CA -0.626 60.648 61.300 -0.044 0.000 1.308 338 I CB 0.993 38.938 38.000 -0.091 0.000 1.400 338 I HN 0.096 nan 8.210 nan 0.000 0.488 339 V N 7.163 127.048 119.914 -0.049 0.000 2.531 339 V HA 0.416 4.532 4.120 -0.006 0.000 0.301 339 V C 0.147 176.190 176.094 -0.086 0.000 1.034 339 V CA -0.676 61.595 62.300 -0.048 0.000 0.865 339 V CB 2.079 33.898 31.823 -0.006 0.000 0.995 339 V HN 0.616 nan 8.190 nan 0.000 0.424 340 M N 3.974 123.497 119.600 -0.128 0.000 2.120 340 M HA 0.341 4.817 4.480 -0.006 0.000 0.354 340 M C -0.412 175.824 176.300 -0.107 0.000 1.287 340 M CA -0.179 55.028 55.300 -0.156 0.000 1.103 340 M CB 0.735 33.180 32.600 -0.260 0.000 1.623 340 M HN 0.560 nan 8.290 nan 0.000 0.471 341 D N 3.841 124.190 120.400 -0.085 0.000 2.313 341 D HA 0.207 4.843 4.640 -0.006 0.000 0.239 341 D C -0.546 175.710 176.300 -0.075 0.000 1.142 341 D CA -0.343 53.620 54.000 -0.062 0.000 0.847 341 D CB 1.038 41.817 40.800 -0.035 0.000 1.082 341 D HN 0.404 nan 8.370 nan 0.000 0.480 342 L N 3.972 125.143 121.223 -0.086 0.000 2.888 342 L HA 0.199 4.535 4.340 -0.006 0.000 0.237 342 L C 0.821 177.652 176.870 -0.066 0.000 1.288 342 L CA 0.052 54.841 54.840 -0.086 0.000 1.110 342 L CB -0.404 41.590 42.059 -0.108 0.000 1.441 342 L HN 0.419 nan 8.230 nan 0.000 0.474 343 T N 0.000 114.529 114.554 -0.042 0.000 3.816 343 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 343 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 343 T CB 0.000 68.871 68.868 0.005 0.000 0.612 343 T HN 0.000 nan 8.240 nan 0.000 0.658