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 2r8j_1_A DATA FIRST_RESID -1 DATA SEQUENCE GRMSKFTWKE LIQLGSPSKA YESSLACIAH IDMNAFFAQV EQMRCGLSKE DATA SEQUENCE DPVVCVQWNS IIAVSYAARK YGISRMDTIQ EALKKCSNLI PIHTAVFKKG DATA SEQUENCE EDFWQYHDGC GSWVQDPAKQ ISVEDHKVSL EPYRRESRKA LKIFKSACDL DATA SEQUENCE VERASIDEVF LDLGRICFNM LMFDNEYELT GDLKLKDALS NIREAFIGGN DATA SEQUENCE YDINSHLPLI PEKIKSLKFE GDVFNPEGRD LITDWDDVIL ALGSQVCKGI DATA SEQUENCE RDSIKDILGY TTSCGLSSTK NVCKLASNYK KPDAQTIVKN DCLLDFLDCG DATA SEQUENCE KFEITSFWTL GGVLGKELID VLDLPHENSI KHIRETWPDN AGQLKEFLDA DATA SEQUENCE KVKQSDYDRS TSNIDPLKTA DLAEKLFKLS RGRYGLPLSS RPVVKSMMSN DATA SEQUENCE KNLRGKSCNS IVDCISWLEV FCAELTSRIQ DLEQEYNKIV IPRTVSISLK DATA SEQUENCE TKSYEVYRKS GPVAYKGINF QSHELLKVGI KFVTDLDIKG KNKSYYPLTK DATA SEQUENCE LSMTITNFDI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 -1 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 0 R N -1.959 118.533 120.500 -0.013 0.000 3.847 0 R HA -0.192 4.156 4.340 0.013 0.000 0.304 0 R C -0.036 176.272 176.300 0.012 0.000 1.203 0 R CA 1.633 57.734 56.100 0.002 0.000 0.835 0 R CB -1.259 29.042 30.300 0.002 0.000 1.253 0 R HN 0.877 nan 8.270 nan 0.000 0.516 1 M N -1.265 118.340 119.600 0.008 0.000 2.525 1 M HA 0.109 4.597 4.480 0.013 0.000 0.286 1 M C -1.037 175.284 176.300 0.035 0.000 1.019 1 M CA -0.101 55.218 55.300 0.031 0.000 0.865 1 M CB 1.797 34.388 32.600 -0.015 0.000 1.851 1 M HN 0.004 nan 8.290 nan 0.000 0.544 2 S N 2.143 117.916 115.700 0.122 0.000 2.562 2 S HA 0.246 4.723 4.470 0.013 0.000 0.281 2 S C 1.010 175.708 174.600 0.163 0.000 1.333 2 S CA 0.334 58.638 58.200 0.174 0.000 1.052 2 S CB 0.766 64.180 63.200 0.355 0.000 0.884 2 S HN 0.826 nan 8.310 nan 0.000 0.506 3 K N 3.399 123.841 120.400 0.071 0.000 2.103 3 K HA -0.073 4.255 4.320 0.013 0.000 0.207 3 K C -0.125 176.451 176.600 -0.040 0.000 1.048 3 K CA 1.098 57.328 56.287 -0.094 0.000 0.930 3 K CB -0.141 32.150 32.500 -0.347 0.000 0.716 3 K HN 0.615 nan 8.250 nan 0.000 0.444 4 F N 1.032 121.086 119.950 0.173 0.000 2.378 4 F HA 0.159 4.694 4.527 0.013 0.000 0.319 4 F C 0.973 176.763 175.800 -0.017 0.000 1.155 4 F CA -0.475 57.573 58.000 0.081 0.000 1.157 4 F CB 0.916 39.942 39.000 0.044 0.000 1.252 4 F HN -0.005 nan 8.300 nan 0.000 0.550 5 T N -3.439 111.152 114.554 0.062 0.000 2.940 5 T HA 0.246 4.604 4.350 0.013 0.000 0.288 5 T C 0.305 174.918 174.700 -0.145 0.000 1.045 5 T CA -0.798 61.227 62.100 -0.126 0.000 1.018 5 T CB 0.990 69.755 68.868 -0.170 0.000 1.151 5 T HN 0.583 nan 8.240 nan 0.000 0.529 6 W N 0.469 121.674 121.300 -0.159 0.000 2.358 6 W HA 0.099 4.767 4.660 0.013 0.000 0.303 6 W C 2.735 179.174 176.519 -0.134 0.000 1.208 6 W CA 0.949 58.157 57.345 -0.229 0.000 1.274 6 W CB -0.118 29.099 29.460 -0.405 0.000 1.138 6 W HN 0.772 nan 8.180 nan 0.000 0.515 7 K N 0.989 121.478 120.400 0.147 0.000 2.074 7 K HA -0.267 4.061 4.320 0.013 0.000 0.209 7 K C 1.645 178.252 176.600 0.012 0.000 1.048 7 K CA 2.103 58.437 56.287 0.078 0.000 0.926 7 K CB -0.268 32.263 32.500 0.053 0.000 0.713 7 K HN 0.209 nan 8.250 nan 0.000 0.444 8 E N 0.252 120.451 120.200 -0.001 0.000 2.106 8 E HA -0.182 4.176 4.350 0.013 0.000 0.192 8 E C 1.995 178.546 176.600 -0.083 0.000 0.984 8 E CA 0.857 57.244 56.400 -0.021 0.000 0.806 8 E CB -0.040 29.696 29.700 0.061 0.000 0.750 8 E HN 0.214 nan 8.360 nan 0.000 0.458 9 L N 1.127 122.278 121.223 -0.120 0.000 2.072 9 L HA -0.109 4.239 4.340 0.013 0.000 0.205 9 L C 1.996 178.762 176.870 -0.172 0.000 1.079 9 L CA 1.298 56.041 54.840 -0.161 0.000 0.752 9 L CB -0.168 41.718 42.059 -0.289 0.000 0.906 9 L HN 0.074 nan 8.230 nan 0.000 0.436 10 I N -0.490 119.989 120.570 -0.151 0.000 2.286 10 I HA -0.279 3.899 4.170 0.013 0.000 0.248 10 I C 2.415 178.325 176.117 -0.346 0.000 1.115 10 I CA 1.115 62.231 61.300 -0.308 0.000 1.392 10 I CB -1.222 36.757 38.000 -0.036 0.000 1.065 10 I HN 0.477 nan 8.210 nan 0.000 0.418 11 Q N 0.525 120.210 119.800 -0.191 0.000 2.308 11 Q HA -0.178 4.170 4.340 0.013 0.000 0.209 11 Q C 2.318 178.211 176.000 -0.180 0.000 0.985 11 Q CA 1.081 56.791 55.803 -0.155 0.000 0.881 11 Q CB -0.168 28.504 28.738 -0.111 0.000 0.917 11 Q HN 0.550 nan 8.270 nan 0.000 0.443 12 L N -0.692 120.394 121.223 -0.227 0.000 2.265 12 L HA -0.125 4.223 4.340 0.013 0.000 0.215 12 L C 2.157 178.913 176.870 -0.190 0.000 1.117 12 L CA 0.918 55.659 54.840 -0.166 0.000 0.782 12 L CB -0.556 41.446 42.059 -0.095 0.000 0.914 12 L HN 0.299 nan 8.230 nan 0.000 0.441 13 G N -1.325 107.265 108.800 -0.349 0.000 2.551 13 G HA2 -0.133 3.835 3.960 0.013 0.000 0.216 13 G HA3 -0.133 3.835 3.960 0.013 0.000 0.216 13 G C 0.828 175.654 174.900 -0.123 0.000 1.137 13 G CA 0.119 45.064 45.100 -0.259 0.000 0.798 13 G HN 0.263 nan 8.290 nan 0.000 0.536 14 S N 0.880 116.513 115.700 -0.112 0.000 2.465 14 S HA 0.406 4.884 4.470 0.013 0.000 0.279 14 S C -1.316 173.270 174.600 -0.025 0.000 1.201 14 S CA -1.321 56.846 58.200 -0.055 0.000 1.053 14 S CB 1.709 64.879 63.200 -0.049 0.000 0.953 14 S HN -0.065 nan 8.310 nan 0.000 0.488 15 P HA -0.029 nan 4.420 nan 0.000 0.223 15 P C 1.006 178.323 177.300 0.028 0.000 1.151 15 P CA 0.676 63.781 63.100 0.007 0.000 0.787 15 P CB 0.118 31.820 31.700 0.003 0.000 0.788 16 S N -2.554 113.167 115.700 0.035 0.000 2.524 16 S HA 0.220 4.698 4.470 0.013 0.000 0.215 16 S C 1.366 176.050 174.600 0.141 0.000 0.986 16 S CA 0.111 58.352 58.200 0.068 0.000 0.911 16 S CB -0.074 63.150 63.200 0.040 0.000 0.805 16 S HN -0.118 nan 8.310 nan 0.000 0.501 17 K N 0.678 121.127 120.400 0.082 0.000 2.734 17 K HA 0.609 4.937 4.320 0.013 0.000 0.200 17 K C 0.878 177.439 176.600 -0.065 0.000 1.120 17 K CA 0.399 56.693 56.287 0.012 0.000 1.067 17 K CB 0.129 32.611 32.500 -0.031 0.000 0.771 17 K HN 0.244 nan 8.250 nan 0.000 0.481 18 A N -0.133 122.699 122.820 0.020 0.000 2.081 18 A HA 0.006 4.334 4.320 0.013 0.000 0.214 18 A C 1.613 179.183 177.584 -0.023 0.000 1.158 18 A CA 0.607 52.631 52.037 -0.022 0.000 0.724 18 A CB -0.532 18.469 19.000 0.002 0.000 0.826 18 A HN 0.472 nan 8.150 nan 0.000 0.463 19 Y N 1.049 121.309 120.300 -0.068 0.000 2.457 19 Y HA 0.048 4.606 4.550 0.013 0.000 0.292 19 Y C 1.741 177.598 175.900 -0.071 0.000 1.125 19 Y CA 0.948 59.001 58.100 -0.078 0.000 1.254 19 Y CB -0.665 37.732 38.460 -0.106 0.000 1.012 19 Y HN 0.513 nan 8.280 nan 0.000 0.555 20 E N 0.797 120.428 120.200 -0.949 0.000 2.216 20 E HA -0.001 4.356 4.350 0.013 0.000 0.192 20 E C 1.186 177.614 176.600 -0.287 0.000 0.988 20 E CA 0.549 56.539 56.400 -0.682 0.000 0.834 20 E CB -0.278 29.011 29.700 -0.685 0.000 0.772 20 E HN 0.241 nan 8.360 nan 0.000 0.479 21 S N 0.064 115.634 115.700 -0.216 0.000 2.559 21 S HA -0.019 4.459 4.470 0.013 0.000 0.282 21 S C 0.909 175.482 174.600 -0.044 0.000 1.336 21 S CA 0.166 58.304 58.200 -0.103 0.000 1.037 21 S CB 0.990 64.132 63.200 -0.097 0.000 0.853 21 S HN 0.322 nan 8.310 nan 0.000 0.523 22 S N 3.006 118.731 115.700 0.042 0.000 2.446 22 S HA 0.123 4.601 4.470 0.013 0.000 0.225 22 S C 1.360 175.982 174.600 0.036 0.000 1.016 22 S CA 0.410 58.694 58.200 0.141 0.000 0.943 22 S CB -0.220 63.230 63.200 0.416 0.000 0.786 22 S HN 0.688 nan 8.310 nan 0.000 0.508 23 L N 1.675 122.835 121.223 -0.106 0.000 2.627 23 L HA 0.289 4.637 4.340 0.013 0.000 0.232 23 L C 0.902 177.702 176.870 -0.116 0.000 1.150 23 L CA -0.549 54.151 54.840 -0.234 0.000 0.917 23 L CB -0.638 41.231 42.059 -0.318 0.000 1.104 23 L HN 0.151 nan 8.230 nan 0.000 0.445 24 A N -0.290 122.489 122.820 -0.067 0.000 2.531 24 A HA 0.098 4.426 4.320 0.013 0.000 0.236 24 A C -0.052 177.517 177.584 -0.024 0.000 1.062 24 A CA -0.006 52.007 52.037 -0.039 0.000 0.760 24 A CB 0.223 19.207 19.000 -0.026 0.000 0.995 24 A HN 0.384 nan 8.150 nan 0.000 0.501 25 C N 5.822 125.116 119.300 -0.010 0.000 2.521 25 C HA 0.565 5.032 4.460 0.013 0.000 0.291 25 C C -0.406 174.591 174.990 0.012 0.000 1.074 25 C CA -0.902 58.116 59.018 -0.001 0.000 1.495 25 C CB -1.699 26.040 27.740 -0.000 0.000 1.862 25 C HN 0.652 nan 8.230 nan 0.000 0.418 26 I N 3.770 124.352 120.570 0.019 0.000 2.783 26 I HA 0.781 4.959 4.170 0.013 0.000 0.312 26 I C 0.608 176.751 176.117 0.043 0.000 0.988 26 I CA -0.371 60.956 61.300 0.045 0.000 1.182 26 I CB 1.224 39.265 38.000 0.067 0.000 1.368 26 I HN 0.721 nan 8.210 nan 0.000 0.511 27 A N 2.902 125.758 122.820 0.060 0.000 2.517 27 A HA 0.527 4.854 4.320 0.013 0.000 0.297 27 A C -1.329 176.216 177.584 -0.065 0.000 1.050 27 A CA -0.507 51.531 52.037 0.002 0.000 0.694 27 A CB 1.473 20.455 19.000 -0.029 0.000 1.277 27 A HN 0.830 nan 8.150 nan 0.000 0.400 28 H N 2.617 121.535 119.070 -0.254 0.000 2.547 28 H HA 0.681 5.245 4.556 0.013 0.000 0.342 28 H C -1.623 173.489 175.328 -0.360 0.000 1.048 28 H CA -0.455 55.276 56.048 -0.528 0.000 1.204 28 H CB 1.066 30.433 29.762 -0.657 0.000 1.493 28 H HN 0.578 nan 8.280 nan 0.000 0.511 29 I N 4.763 124.941 120.570 -0.653 0.000 2.447 29 I HA 0.108 4.285 4.170 0.013 0.000 0.287 29 I C -0.507 175.393 176.117 -0.362 0.000 1.023 29 I CA -0.615 60.481 61.300 -0.341 0.000 1.083 29 I CB 1.935 39.779 38.000 -0.259 0.000 1.245 29 I HN 0.461 nan 8.210 nan 0.000 0.434 30 D N 8.475 128.798 120.400 -0.128 0.000 2.440 30 D HA 0.269 4.917 4.640 0.013 0.000 0.239 30 D C -0.221 176.064 176.300 -0.025 0.000 1.084 30 D CA -0.532 53.421 54.000 -0.079 0.000 0.843 30 D CB 1.285 42.114 40.800 0.048 0.000 1.097 30 D HN 0.265 nan 8.370 nan 0.000 0.531 31 M N 2.710 122.272 119.600 -0.063 0.000 2.284 31 M HA 0.002 4.490 4.480 0.013 0.000 0.351 31 M C 0.307 176.657 176.300 0.082 0.000 1.443 31 M CA 0.200 55.503 55.300 0.005 0.000 1.031 31 M CB -0.207 32.318 32.600 -0.125 0.000 1.893 31 M HN 0.205 nan 8.290 nan 0.000 0.456 32 N N 2.593 121.370 118.700 0.127 0.000 2.497 32 N HA 0.224 4.972 4.740 0.013 0.000 0.268 32 N C 0.434 176.102 175.510 0.264 0.000 1.171 32 N CA 0.146 53.314 53.050 0.196 0.000 0.948 32 N CB 0.693 39.237 38.487 0.094 0.000 1.069 32 N HN 0.778 nan 8.380 nan 0.000 0.460 33 A N 1.976 124.965 122.820 0.281 0.000 2.311 33 A HA -0.266 4.062 4.320 0.013 0.000 0.284 33 A C 1.165 178.852 177.584 0.171 0.000 1.409 33 A CA 0.272 52.404 52.037 0.160 0.000 0.764 33 A CB -1.910 17.173 19.000 0.139 0.000 1.095 33 A HN 0.661 nan 8.150 nan 0.000 0.369 34 F N 0.818 120.762 119.950 -0.009 0.000 2.041 34 F HA -0.239 4.296 4.527 0.013 0.000 0.296 34 F C 1.797 177.653 175.800 0.093 0.000 1.147 34 F CA 2.852 60.846 58.000 -0.010 0.000 1.214 34 F CB -0.805 38.212 39.000 0.029 0.000 0.947 34 F HN 0.477 nan 8.300 nan 0.000 0.511 35 F N 0.626 120.344 119.950 -0.386 0.000 2.115 35 F HA -0.255 4.280 4.527 0.012 0.000 0.300 35 F C 2.655 178.305 175.800 -0.249 0.000 1.092 35 F CA 1.268 58.913 58.000 -0.591 0.000 1.245 35 F CB -1.927 36.618 39.000 -0.759 0.000 0.995 35 F HN 0.138 nan 8.300 nan 0.000 0.481 36 A N -0.626 122.224 122.820 0.050 0.000 1.933 36 A HA -0.213 4.114 4.320 0.013 0.000 0.218 36 A C 2.219 179.836 177.584 0.055 0.000 1.175 36 A CA 1.576 53.639 52.037 0.043 0.000 0.628 36 A CB -0.698 18.319 19.000 0.029 0.000 0.814 36 A HN 0.465 nan 8.150 nan 0.000 0.444 37 Q N -0.409 119.420 119.800 0.049 0.000 2.046 37 Q HA -0.124 4.224 4.340 0.013 0.000 0.200 37 Q C 2.363 178.430 176.000 0.112 0.000 0.975 37 Q CA 1.983 57.844 55.803 0.097 0.000 0.836 37 Q CB -0.569 28.236 28.738 0.112 0.000 0.896 37 Q HN 0.752 nan 8.270 nan 0.000 0.428 38 V N -0.233 119.640 119.914 -0.068 0.000 2.332 38 V HA -0.225 3.903 4.120 0.013 0.000 0.248 38 V C 1.816 177.952 176.094 0.069 0.000 1.055 38 V CA 1.780 64.096 62.300 0.026 0.000 1.038 38 V CB -0.514 31.178 31.823 -0.218 0.000 0.651 38 V HN 0.166 nan 8.190 nan 0.000 0.450 39 E N 0.497 120.736 120.200 0.066 0.000 2.150 39 E HA -0.225 4.133 4.350 0.013 0.000 0.193 39 E C 2.240 178.863 176.600 0.038 0.000 0.985 39 E CA 1.805 58.239 56.400 0.056 0.000 0.814 39 E CB -0.405 29.359 29.700 0.106 0.000 0.752 39 E HN 0.919 nan 8.360 nan 0.000 0.466 40 Q N -0.028 119.810 119.800 0.064 0.000 2.046 40 Q HA -0.131 4.217 4.340 0.013 0.000 0.200 40 Q C 1.988 178.021 176.000 0.055 0.000 0.975 40 Q CA 1.198 57.038 55.803 0.062 0.000 0.836 40 Q CB 0.020 28.810 28.738 0.087 0.000 0.896 40 Q HN 0.133 nan 8.270 nan 0.000 0.428 41 M N 0.245 119.899 119.600 0.090 0.000 2.175 41 M HA -0.119 4.369 4.480 0.013 0.000 0.264 41 M C 2.271 178.575 176.300 0.007 0.000 1.063 41 M CA 1.428 56.763 55.300 0.058 0.000 1.119 41 M CB -0.877 31.782 32.600 0.099 0.000 1.377 41 M HN 0.292 nan 8.290 nan 0.000 0.415 42 R N -0.292 120.202 120.500 -0.010 0.000 2.092 42 R HA -0.113 4.235 4.340 0.013 0.000 0.231 42 R C 1.487 177.738 176.300 -0.081 0.000 1.119 42 R CA 1.456 57.510 56.100 -0.077 0.000 0.970 42 R CB -0.021 30.176 30.300 -0.172 0.000 0.864 42 R HN 0.379 nan 8.270 nan 0.000 0.440 43 C N 0.622 119.890 119.300 -0.054 0.000 2.625 43 C HA 0.348 4.816 4.460 0.013 0.000 0.285 43 C C 1.078 176.059 174.990 -0.015 0.000 1.279 43 C CA 0.012 59.007 59.018 -0.037 0.000 1.698 43 C CB -0.654 27.074 27.740 -0.020 0.000 1.821 43 C HN 0.780 nan 8.230 nan 0.000 0.600 44 G N 1.536 110.328 108.800 -0.013 0.000 2.283 44 G HA2 -0.261 3.707 3.960 0.013 0.000 0.280 44 G HA3 -0.261 3.707 3.960 0.013 0.000 0.280 44 G C 0.001 174.904 174.900 0.005 0.000 1.029 44 G CA 0.190 45.286 45.100 -0.006 0.000 0.840 44 G HN 0.599 nan 8.290 nan 0.000 0.505 45 L N 0.240 121.471 121.223 0.013 0.000 2.454 45 L HA 0.598 4.946 4.340 0.013 0.000 0.256 45 L C 1.375 178.261 176.870 0.028 0.000 1.136 45 L CA -0.266 54.586 54.840 0.021 0.000 0.804 45 L CB 1.112 43.186 42.059 0.025 0.000 1.181 45 L HN 0.395 nan 8.230 nan 0.000 0.469 46 S N -0.729 114.989 115.700 0.031 0.000 2.646 46 S HA 0.174 4.652 4.470 0.013 0.000 0.276 46 S C 0.644 175.274 174.600 0.050 0.000 1.222 46 S CA -0.795 57.426 58.200 0.035 0.000 1.014 46 S CB 1.508 64.727 63.200 0.031 0.000 0.991 46 S HN 0.683 nan 8.310 nan 0.000 0.533 47 K N 0.232 120.664 120.400 0.055 0.000 2.281 47 K HA -0.124 4.204 4.320 0.013 0.000 0.203 47 K C 0.699 177.344 176.600 0.075 0.000 1.046 47 K CA 1.490 57.819 56.287 0.072 0.000 0.938 47 K CB -0.143 32.397 32.500 0.067 0.000 0.737 47 K HN 0.666 nan 8.250 nan 0.000 0.458 48 E N 0.983 121.221 120.200 0.063 0.000 2.489 48 E HA 0.039 4.396 4.350 0.013 0.000 0.193 48 E C -0.566 176.079 176.600 0.075 0.000 1.057 48 E CA 0.178 56.619 56.400 0.069 0.000 0.866 48 E CB 0.217 29.951 29.700 0.056 0.000 0.916 48 E HN 0.247 nan 8.360 nan 0.000 0.500 49 D N 1.653 122.091 120.400 0.064 0.000 2.389 49 D HA 0.026 4.674 4.640 0.013 0.000 0.247 49 D C -1.990 174.343 176.300 0.055 0.000 1.128 49 D CA -1.562 52.470 54.000 0.053 0.000 0.884 49 D CB 0.974 41.795 40.800 0.035 0.000 1.194 49 D HN -0.010 nan 8.370 nan 0.000 0.441 50 P HA -0.002 nan 4.420 nan 0.000 0.231 50 P C 0.101 177.380 177.300 -0.035 0.000 1.756 50 P CA -0.105 63.007 63.100 0.020 0.000 0.990 50 P CB 0.093 31.772 31.700 -0.035 0.000 1.973 51 V N 2.448 122.355 119.914 -0.011 0.000 2.834 51 V HA 0.447 4.575 4.120 0.013 0.000 0.301 51 V C -0.387 175.680 176.094 -0.046 0.000 1.066 51 V CA -0.445 61.836 62.300 -0.031 0.000 1.052 51 V CB 1.848 33.674 31.823 0.005 0.000 1.021 51 V HN 0.131 nan 8.190 nan 0.000 0.480 52 V N 6.489 126.357 119.914 -0.077 0.000 2.777 52 V HA 0.417 4.545 4.120 0.013 0.000 0.306 52 V C -0.548 175.501 176.094 -0.075 0.000 1.112 52 V CA -0.647 61.601 62.300 -0.087 0.000 0.917 52 V CB 1.545 33.289 31.823 -0.132 0.000 1.018 52 V HN 1.276 nan 8.190 nan 0.000 0.426 53 C N 7.533 126.808 119.300 -0.042 0.000 2.482 53 C HA 0.740 5.208 4.460 0.013 0.000 0.378 53 C C 0.010 174.966 174.990 -0.056 0.000 1.284 53 C CA -0.070 58.941 59.018 -0.012 0.000 1.826 53 C CB -0.530 27.227 27.740 0.029 0.000 2.473 53 C HN 0.760 nan 8.230 nan 0.000 0.562 54 V N 7.065 126.944 119.914 -0.059 0.000 2.581 54 V HA 0.498 4.626 4.120 0.013 0.000 0.303 54 V C -0.242 175.622 176.094 -0.384 0.000 1.041 54 V CA -0.361 61.881 62.300 -0.097 0.000 0.907 54 V CB 1.639 33.513 31.823 0.085 0.000 0.994 54 V HN 0.840 nan 8.190 nan 0.000 0.442 55 Q N 3.573 123.151 119.800 -0.370 0.000 2.337 55 Q HA 0.338 4.686 4.340 0.013 0.000 0.264 55 Q C -0.361 175.483 176.000 -0.259 0.000 1.007 55 Q CA -0.318 55.085 55.803 -0.667 0.000 0.727 55 Q CB 0.891 29.342 28.738 -0.477 0.000 1.256 55 Q HN 0.859 nan 8.270 nan 0.000 0.467 56 W N 2.397 123.731 121.300 0.057 0.000 2.127 56 W HA -0.472 4.195 4.660 0.011 0.000 0.290 56 W C 0.858 177.492 176.519 0.192 0.000 1.868 56 W CA 1.098 58.573 57.345 0.217 0.000 2.076 56 W CB -1.238 28.308 29.460 0.144 0.000 0.943 56 W HN 0.684 nan 8.180 nan 0.000 0.447 57 N N -0.522 118.437 118.700 0.431 0.000 2.210 57 N HA 0.160 4.908 4.740 0.013 0.000 0.203 57 N C -0.390 175.233 175.510 0.189 0.000 1.175 57 N CA 0.069 53.289 53.050 0.284 0.000 0.894 57 N CB 0.717 39.335 38.487 0.219 0.000 1.041 57 N HN -0.069 nan 8.380 nan 0.000 0.506 58 S N 0.729 116.522 115.700 0.156 0.000 2.654 58 S HA 0.444 4.922 4.470 0.013 0.000 0.283 58 S C -0.103 174.506 174.600 0.016 0.000 1.180 58 S CA -0.426 57.819 58.200 0.074 0.000 1.021 58 S CB 1.701 64.941 63.200 0.066 0.000 1.018 58 S HN 0.063 nan 8.310 nan 0.000 0.532 59 I N 2.490 123.050 120.570 -0.015 0.000 2.321 59 I HA 0.283 4.461 4.170 0.013 0.000 0.291 59 I C 0.892 176.964 176.117 -0.074 0.000 0.998 59 I CA -0.227 61.041 61.300 -0.054 0.000 1.227 59 I CB 1.037 38.999 38.000 -0.063 0.000 1.368 59 I HN 0.702 nan 8.210 nan 0.000 0.466 60 I N 3.031 123.543 120.570 -0.097 0.000 3.941 60 I HA 0.536 4.714 4.170 0.013 0.000 0.321 60 I C 0.587 176.589 176.117 -0.192 0.000 1.284 60 I CA 0.051 61.268 61.300 -0.139 0.000 1.226 60 I CB 0.455 38.369 38.000 -0.144 0.000 1.045 60 I HN 0.456 nan 8.210 nan 0.000 0.420 61 A N 1.112 123.847 122.820 -0.142 0.000 2.437 61 A HA 0.721 5.049 4.320 0.013 0.000 0.293 61 A C -1.112 176.412 177.584 -0.101 0.000 1.038 61 A CA -0.369 51.584 52.037 -0.139 0.000 0.708 61 A CB 1.794 20.731 19.000 -0.104 0.000 1.251 61 A HN -0.007 nan 8.150 nan 0.000 0.409 62 V N 3.085 122.926 119.914 -0.121 0.000 2.376 62 V HA 0.432 4.560 4.120 0.013 0.000 0.287 62 V C 0.687 176.691 176.094 -0.150 0.000 1.015 62 V CA -0.266 61.956 62.300 -0.130 0.000 0.834 62 V CB 1.377 33.105 31.823 -0.159 0.000 1.001 62 V HN 1.127 nan 8.190 nan 0.000 0.428 63 S N 3.950 119.614 115.700 -0.061 0.000 2.560 63 S HA 0.155 4.633 4.470 0.013 0.000 0.284 63 S C 0.745 175.332 174.600 -0.021 0.000 1.327 63 S CA -0.041 58.170 58.200 0.019 0.000 1.055 63 S CB 0.227 63.465 63.200 0.064 0.000 0.868 63 S HN 0.542 nan 8.310 nan 0.000 0.506 64 Y N 1.877 122.197 120.300 0.033 0.000 2.483 64 Y HA -0.048 4.511 4.550 0.015 0.000 0.291 64 Y C 2.544 178.466 175.900 0.037 0.000 1.143 64 Y CA 1.112 59.229 58.100 0.029 0.000 1.289 64 Y CB -0.926 37.550 38.460 0.026 0.000 0.983 64 Y HN 0.900 nan 8.280 nan 0.000 0.556 65 A N -0.110 122.813 122.820 0.172 0.000 1.898 65 A HA -0.043 4.285 4.320 0.013 0.000 0.216 65 A C 2.375 180.064 177.584 0.176 0.000 1.181 65 A CA 1.522 53.646 52.037 0.145 0.000 0.620 65 A CB -0.994 18.085 19.000 0.131 0.000 0.819 65 A HN 0.348 nan 8.150 nan 0.000 0.442 66 A N -0.540 122.369 122.820 0.147 0.000 2.167 66 A HA 0.014 4.342 4.320 0.013 0.000 0.214 66 A C 2.049 179.738 177.584 0.176 0.000 1.151 66 A CA 0.722 52.882 52.037 0.205 0.000 0.735 66 A CB -0.360 18.669 19.000 0.049 0.000 0.802 66 A HN 0.522 nan 8.150 nan 0.000 0.467 67 R N 0.089 120.615 120.500 0.043 0.000 2.189 67 R HA -0.036 4.312 4.340 0.013 0.000 0.218 67 R C 1.483 177.772 176.300 -0.018 0.000 1.074 67 R CA 1.070 57.155 56.100 -0.026 0.000 0.991 67 R CB -0.166 30.056 30.300 -0.130 0.000 0.883 67 R HN 0.477 nan 8.270 nan 0.000 0.457 68 K N -0.095 120.274 120.400 -0.051 0.000 2.283 68 K HA -0.119 4.208 4.320 0.013 0.000 0.202 68 K C 0.763 177.178 176.600 -0.309 0.000 1.048 68 K CA 1.089 57.252 56.287 -0.206 0.000 0.948 68 K CB 0.074 32.375 32.500 -0.330 0.000 0.742 68 K HN 0.270 nan 8.250 nan 0.000 0.458 69 Y N -0.034 120.252 120.300 -0.023 0.000 2.470 69 Y HA 0.127 4.685 4.550 0.013 0.000 0.284 69 Y C 1.441 177.323 175.900 -0.030 0.000 1.188 69 Y CA 0.240 58.325 58.100 -0.024 0.000 1.269 69 Y CB 0.434 38.877 38.460 -0.028 0.000 1.094 69 Y HN 0.209 nan 8.280 nan 0.000 0.518 70 G N 0.668 109.497 108.800 0.049 0.000 2.162 70 G HA2 -0.318 3.650 3.960 0.013 0.000 0.260 70 G HA3 -0.318 3.650 3.960 0.013 0.000 0.260 70 G C 0.220 175.130 174.900 0.016 0.000 0.976 70 G CA 0.030 45.141 45.100 0.019 0.000 0.655 70 G HN 0.347 nan 8.290 nan 0.000 0.533 71 I N 1.233 121.823 120.570 0.033 0.000 2.588 71 I HA 0.436 4.614 4.170 0.013 0.000 0.283 71 I C 0.811 176.905 176.117 -0.039 0.000 1.119 71 I CA 0.466 61.765 61.300 -0.002 0.000 1.419 71 I CB 1.409 39.407 38.000 -0.003 0.000 1.394 71 I HN 0.188 nan 8.210 nan 0.000 0.562 72 S N 5.346 121.018 115.700 -0.046 0.000 2.632 72 S HA 0.499 4.977 4.470 0.013 0.000 0.289 72 S C -0.358 174.202 174.600 -0.066 0.000 1.115 72 S CA -0.929 57.232 58.200 -0.064 0.000 0.889 72 S CB 1.479 64.649 63.200 -0.051 0.000 1.116 72 S HN 0.622 nan 8.310 nan 0.000 0.486 73 R N 1.977 122.430 120.500 -0.078 0.000 2.640 73 R HA 0.140 4.488 4.340 0.013 0.000 0.270 73 R C 0.570 176.838 176.300 -0.053 0.000 1.024 73 R CA 0.725 56.779 56.100 -0.076 0.000 1.085 73 R CB -0.023 30.224 30.300 -0.089 0.000 0.963 73 R HN 0.746 nan 8.270 nan 0.000 0.426 74 M N 0.117 119.689 119.600 -0.047 0.000 2.931 74 M HA -0.230 4.258 4.480 0.013 0.000 0.190 74 M C -0.970 175.324 176.300 -0.010 0.000 0.626 74 M CA 0.897 56.183 55.300 -0.024 0.000 0.722 74 M CB -2.219 30.368 32.600 -0.020 0.000 2.597 74 M HN 0.690 nan 8.290 nan 0.000 0.299 75 D N 1.941 122.331 120.400 -0.018 0.000 2.372 75 D HA 0.339 4.986 4.640 0.013 0.000 0.243 75 D C 0.940 177.243 176.300 0.005 0.000 1.121 75 D CA 0.563 54.558 54.000 -0.008 0.000 0.898 75 D CB 0.830 41.620 40.800 -0.018 0.000 1.202 75 D HN 0.390 nan 8.370 nan 0.000 0.428 76 T N -0.928 113.639 114.554 0.022 0.000 2.918 76 T HA 0.169 4.527 4.350 0.013 0.000 0.302 76 T C 1.900 176.623 174.700 0.038 0.000 1.045 76 T CA -0.614 61.514 62.100 0.047 0.000 1.114 76 T CB 0.419 69.322 68.868 0.059 0.000 0.965 76 T HN 0.309 nan 8.240 nan 0.000 0.540 77 I N 1.063 121.673 120.570 0.066 0.000 2.248 77 I HA -0.256 3.922 4.170 0.013 0.000 0.248 77 I C 2.707 178.846 176.117 0.037 0.000 1.107 77 I CA 1.137 62.459 61.300 0.038 0.000 1.373 77 I CB -0.647 37.436 38.000 0.139 0.000 1.055 77 I HN 0.603 nan 8.210 nan 0.000 0.418 78 Q N 1.261 121.107 119.800 0.076 0.000 2.061 78 Q HA -0.226 4.121 4.340 0.013 0.000 0.204 78 Q C 2.002 178.021 176.000 0.031 0.000 0.984 78 Q CA 1.726 57.568 55.803 0.065 0.000 0.846 78 Q CB -0.604 28.177 28.738 0.072 0.000 0.902 78 Q HN 0.642 nan 8.270 nan 0.000 0.421 79 E N 0.992 121.206 120.200 0.023 0.000 2.047 79 E HA -0.106 4.252 4.350 0.013 0.000 0.191 79 E C 2.071 178.667 176.600 -0.006 0.000 0.987 79 E CA 0.916 57.322 56.400 0.010 0.000 0.799 79 E CB -0.188 29.518 29.700 0.010 0.000 0.752 79 E HN 0.365 nan 8.360 nan 0.000 0.449 80 A N 1.538 124.345 122.820 -0.021 0.000 1.873 80 A HA -0.211 4.117 4.320 0.013 0.000 0.218 80 A C 2.228 179.772 177.584 -0.068 0.000 1.193 80 A CA 1.368 53.376 52.037 -0.048 0.000 0.629 80 A CB -0.920 18.034 19.000 -0.077 0.000 0.826 80 A HN 0.167 nan 8.150 nan 0.000 0.447 81 L N -0.908 120.272 121.223 -0.070 0.000 2.261 81 L HA -0.205 4.143 4.340 0.013 0.000 0.216 81 L C 2.231 179.072 176.870 -0.050 0.000 1.114 81 L CA 1.526 56.320 54.840 -0.077 0.000 0.777 81 L CB -0.281 41.750 42.059 -0.046 0.000 0.910 81 L HN 0.378 nan 8.230 nan 0.000 0.440 82 K N -0.605 119.781 120.400 -0.024 0.000 2.459 82 K HA -0.034 4.294 4.320 0.013 0.000 0.193 82 K C 1.710 178.306 176.600 -0.005 0.000 1.030 82 K CA 0.461 56.743 56.287 -0.008 0.000 1.026 82 K CB 0.228 32.731 32.500 0.005 0.000 0.809 82 K HN 0.301 nan 8.250 nan 0.000 0.504 83 K N -0.634 119.757 120.400 -0.016 0.000 2.287 83 K HA 0.090 4.417 4.320 0.013 0.000 0.199 83 K C 0.411 177.005 176.600 -0.011 0.000 1.061 83 K CA 0.349 56.647 56.287 0.019 0.000 0.976 83 K CB 0.775 33.298 32.500 0.039 0.000 0.898 83 K HN -0.013 nan 8.250 nan 0.000 0.492 84 C N 2.438 121.645 119.300 -0.155 0.000 3.123 84 C HA 0.193 4.660 4.460 0.013 0.000 0.284 84 C C 1.538 176.361 174.990 -0.278 0.000 1.076 84 C CA -0.723 58.056 59.018 -0.398 0.000 1.416 84 C CB -0.529 26.675 27.740 -0.894 0.000 1.841 84 C HN 0.552 nan 8.230 nan 0.000 0.501 85 S N 2.418 118.017 115.700 -0.167 0.000 2.440 85 S HA -0.154 4.324 4.470 0.013 0.000 0.240 85 S C 1.005 175.527 174.600 -0.130 0.000 1.014 85 S CA 1.542 59.675 58.200 -0.112 0.000 0.980 85 S CB -0.313 62.852 63.200 -0.058 0.000 0.775 85 S HN 0.837 nan 8.310 nan 0.000 0.499 86 N N 1.158 119.747 118.700 -0.185 0.000 2.276 86 N HA 0.282 5.030 4.740 0.013 0.000 0.212 86 N C -0.155 175.237 175.510 -0.197 0.000 1.127 86 N CA -0.161 52.794 53.050 -0.157 0.000 0.834 86 N CB -0.068 38.342 38.487 -0.128 0.000 1.014 86 N HN 0.366 nan 8.380 nan 0.000 0.491 87 L N 1.115 122.191 121.223 -0.245 0.000 2.483 87 L HA 0.116 4.464 4.340 0.013 0.000 0.276 87 L C 0.180 176.921 176.870 -0.214 0.000 1.213 87 L CA 0.531 55.222 54.840 -0.249 0.000 0.843 87 L CB 0.420 42.320 42.059 -0.265 0.000 1.107 87 L HN 0.058 nan 8.230 nan 0.000 0.487 88 I N 6.450 126.908 120.570 -0.186 0.000 2.479 88 I HA 0.271 4.448 4.170 0.013 0.000 0.279 88 I C -2.172 173.815 176.117 -0.216 0.000 1.102 88 I CA -1.617 59.589 61.300 -0.157 0.000 1.196 88 I CB 0.674 38.630 38.000 -0.072 0.000 1.427 88 I HN 0.490 nan 8.210 nan 0.000 0.503 89 P HA 0.348 nan 4.420 nan 0.000 0.280 89 P C -0.615 176.520 177.300 -0.274 0.000 1.244 89 P CA -0.009 62.727 63.100 -0.606 0.000 0.784 89 P CB 1.660 32.480 31.700 -1.467 0.000 0.913 90 I N 2.942 123.494 120.570 -0.030 0.000 2.478 90 I HA 0.257 4.435 4.170 0.013 0.000 0.287 90 I C 0.473 176.782 176.117 0.320 0.000 1.042 90 I CA -0.876 60.566 61.300 0.235 0.000 1.067 90 I CB 1.849 39.946 38.000 0.162 0.000 1.233 90 I HN 0.433 nan 8.210 nan 0.000 0.431 91 H N 5.107 124.411 119.070 0.390 0.000 2.525 91 H HA 0.252 4.815 4.556 0.012 0.000 0.339 91 H C -0.074 175.317 175.328 0.105 0.000 1.109 91 H CA -0.102 56.093 56.048 0.244 0.000 1.352 91 H CB 1.655 31.544 29.762 0.211 0.000 1.461 91 H HN 0.754 nan 8.280 nan 0.000 0.533 92 T N 1.288 115.884 114.554 0.070 0.000 2.724 92 T HA 0.354 4.712 4.350 0.013 0.000 0.324 92 T C 0.636 175.208 174.700 -0.213 0.000 1.071 92 T CA -0.291 61.790 62.100 -0.031 0.000 1.061 92 T CB 0.378 69.164 68.868 -0.137 0.000 0.990 92 T HN 0.679 nan 8.240 nan 0.000 0.543 93 A N 0.823 123.179 122.820 -0.773 0.000 2.346 93 A HA 0.621 4.949 4.320 0.013 0.000 0.252 93 A C 0.524 177.808 177.584 -0.499 0.000 1.089 93 A CA -0.161 51.309 52.037 -0.944 0.000 0.797 93 A CB -0.261 17.988 19.000 -1.251 0.000 1.047 93 A HN 1.908 nan 8.150 nan 0.000 0.494 94 V N -2.670 116.999 119.914 -0.410 0.000 3.188 94 V HA 0.785 4.913 4.120 0.013 0.000 0.305 94 V C -0.946 175.074 176.094 -0.124 0.000 1.232 94 V CA -1.015 61.161 62.300 -0.206 0.000 1.043 94 V CB 1.523 33.231 31.823 -0.192 0.000 1.068 94 V HN 0.699 nan 8.190 nan 0.000 0.439 95 F N 1.349 121.387 119.950 0.148 0.000 2.421 95 F HA 0.677 5.212 4.527 0.013 0.000 0.337 95 F C 0.388 176.272 175.800 0.140 0.000 1.105 95 F CA -0.296 57.769 58.000 0.109 0.000 1.049 95 F CB 1.899 40.981 39.000 0.137 0.000 1.139 95 F HN 0.614 nan 8.300 nan 0.000 0.479 96 K N 3.793 124.275 120.400 0.137 0.000 2.159 96 K HA 0.233 4.560 4.320 0.013 0.000 0.266 96 K C -0.270 176.157 176.600 -0.289 0.000 0.975 96 K CA -0.838 55.393 56.287 -0.094 0.000 0.865 96 K CB 0.989 33.424 32.500 -0.109 0.000 1.087 96 K HN 0.560 nan 8.250 nan 0.000 0.446 97 K N 2.626 122.680 120.400 -0.576 0.000 2.473 97 K HA -0.116 4.212 4.320 0.013 0.000 0.277 97 K C 0.559 176.809 176.600 -0.584 0.000 1.052 97 K CA 1.655 57.366 56.287 -0.960 0.000 1.114 97 K CB -0.143 31.525 32.500 -1.387 0.000 0.869 97 K HN 0.900 nan 8.250 nan 0.000 0.481 98 G N 3.274 111.779 108.800 -0.491 0.000 2.345 98 G HA2 -0.243 3.725 3.960 0.013 0.000 0.218 98 G HA3 -0.243 3.725 3.960 0.013 0.000 0.218 98 G C -0.346 174.438 174.900 -0.193 0.000 1.058 98 G CA -0.009 44.909 45.100 -0.304 0.000 0.632 98 G HN 0.657 nan 8.290 nan 0.000 0.508 99 E N 1.536 121.613 120.200 -0.205 0.000 2.313 99 E HA 0.445 4.803 4.350 0.013 0.000 0.272 99 E C -0.363 176.184 176.600 -0.089 0.000 1.038 99 E CA 0.046 56.342 56.400 -0.173 0.000 0.863 99 E CB 0.767 30.192 29.700 -0.459 0.000 1.060 99 E HN 0.421 nan 8.360 nan 0.000 0.402 100 D N 1.758 122.204 120.400 0.077 0.000 2.722 100 D HA 0.123 4.770 4.640 0.013 0.000 0.239 100 D C -0.538 176.010 176.300 0.414 0.000 1.249 100 D CA -0.381 53.734 54.000 0.192 0.000 0.830 100 D CB -0.725 40.169 40.800 0.156 0.000 1.025 100 D HN 0.289 nan 8.370 nan 0.000 0.486 101 F N -1.684 118.467 119.950 0.335 0.000 2.650 101 F HA 0.539 5.074 4.527 0.013 0.000 0.310 101 F C -0.965 174.716 175.800 -0.198 0.000 1.112 101 F CA -2.027 56.034 58.000 0.102 0.000 0.986 101 F CB 0.657 39.587 39.000 -0.116 0.000 1.285 101 F HN -0.056 nan 8.300 nan 0.000 0.440 102 W N 2.568 123.472 121.300 -0.661 0.000 2.253 102 W HA 0.804 5.472 4.660 0.013 0.000 0.348 102 W C -1.429 174.909 176.519 -0.301 0.000 1.229 102 W CA -0.809 55.914 57.345 -1.037 0.000 1.335 102 W CB 1.074 29.668 29.460 -1.443 0.000 1.165 102 W HN 1.001 nan 8.180 nan 0.000 0.631 103 Q N 0.307 120.139 119.800 0.054 0.000 2.534 103 Q HA 0.334 4.682 4.340 0.013 0.000 0.290 103 Q C -2.240 173.770 176.000 0.017 0.000 0.991 103 Q CA -0.815 55.068 55.803 0.134 0.000 0.783 103 Q CB 2.811 31.706 28.738 0.261 0.000 1.470 103 Q HN 0.538 nan 8.270 nan 0.000 0.406 104 Y N 0.989 121.385 120.300 0.160 0.000 2.328 104 Y HA 0.306 4.863 4.550 0.012 0.000 0.337 104 Y C -0.327 175.712 175.900 0.231 0.000 1.008 104 Y CA -0.119 58.045 58.100 0.107 0.000 1.129 104 Y CB 1.299 39.836 38.460 0.128 0.000 1.185 104 Y HN 0.555 nan 8.280 nan 0.000 0.476 105 H N 2.456 121.613 119.070 0.146 0.000 2.375 105 H HA 0.125 4.688 4.556 0.012 0.000 0.230 105 H C -0.770 174.609 175.328 0.086 0.000 1.511 105 H CA -0.864 55.220 56.048 0.061 0.000 1.215 105 H CB 0.165 29.889 29.762 -0.063 0.000 1.580 105 H HN 0.660 nan 8.280 nan 0.000 0.537 106 D N 0.961 121.516 120.400 0.258 0.000 2.493 106 D HA -0.008 4.640 4.640 0.013 0.000 0.240 106 D C 1.384 177.772 176.300 0.146 0.000 1.142 106 D CA 1.598 55.721 54.000 0.205 0.000 0.872 106 D CB 1.270 42.161 40.800 0.152 0.000 1.173 106 D HN 0.885 nan 8.370 nan 0.000 0.467 107 G N 1.547 110.447 108.800 0.166 0.000 2.175 107 G HA2 -0.234 3.734 3.960 0.013 0.000 0.244 107 G HA3 -0.234 3.734 3.960 0.013 0.000 0.244 107 G C 0.198 175.110 174.900 0.020 0.000 0.982 107 G CA 0.051 45.222 45.100 0.118 0.000 0.641 107 G HN 0.612 nan 8.290 nan 0.000 0.527 108 C N -0.160 119.122 119.300 -0.029 0.000 2.561 108 C HA 1.032 5.500 4.460 0.013 0.000 0.319 108 C C 0.704 175.390 174.990 -0.506 0.000 1.198 108 C CA 0.244 59.142 59.018 -0.200 0.000 1.665 108 C CB 1.123 28.804 27.740 -0.099 0.000 2.258 108 C HN 1.798 nan 8.230 nan 0.000 0.493 109 G N 0.628 108.992 108.800 -0.728 0.000 2.358 109 G HA2 0.365 4.333 3.960 0.013 0.000 0.301 109 G HA3 0.365 4.333 3.960 0.013 0.000 0.301 109 G C 0.344 174.783 174.900 -0.767 0.000 1.539 109 G CA 0.256 44.701 45.100 -1.092 0.000 0.893 109 G HN 1.077 nan 8.290 nan 0.000 0.636 110 S N -0.988 114.526 115.700 -0.310 0.000 2.420 110 S HA -0.190 4.288 4.470 0.013 0.000 0.237 110 S C 1.932 176.525 174.600 -0.012 0.000 1.023 110 S CA 2.363 60.527 58.200 -0.059 0.000 0.991 110 S CB -0.644 62.633 63.200 0.128 0.000 0.792 110 S HN 1.540 nan 8.310 nan 0.000 0.488 111 W N 1.965 123.317 121.300 0.087 0.000 2.699 111 W HA 0.464 5.128 4.660 0.007 0.000 0.249 111 W C -0.128 176.421 176.519 0.050 0.000 1.280 111 W CA -0.458 56.923 57.345 0.061 0.000 1.345 111 W CB -0.796 28.698 29.460 0.057 0.000 1.128 111 W HN -0.030 nan 8.180 nan 0.000 0.642 112 V N 3.938 123.646 119.914 -0.344 0.000 2.488 112 V HA -0.028 4.099 4.120 0.013 0.000 0.277 112 V C 1.454 177.508 176.094 -0.066 0.000 1.046 112 V CA -0.466 61.726 62.300 -0.180 0.000 0.986 112 V CB 1.280 32.913 31.823 -0.317 0.000 0.989 112 V HN 0.130 nan 8.190 nan 0.000 0.475 113 Q N 1.771 121.573 119.800 0.003 0.000 2.002 113 Q HA -0.128 4.220 4.340 0.013 0.000 0.204 113 Q C 1.078 177.071 176.000 -0.012 0.000 0.988 113 Q CA 0.987 56.795 55.803 0.009 0.000 0.843 113 Q CB -0.392 28.361 28.738 0.026 0.000 0.908 113 Q HN 0.863 nan 8.270 nan 0.000 0.420 114 D N 2.283 122.672 120.400 -0.018 0.000 2.570 114 D HA -0.081 4.567 4.640 0.013 0.000 0.243 114 D C -1.416 174.862 176.300 -0.036 0.000 1.171 114 D CA -0.730 53.256 54.000 -0.023 0.000 0.879 114 D CB 1.013 41.799 40.800 -0.025 0.000 1.143 114 D HN 0.054 nan 8.370 nan 0.000 0.511 115 P HA -0.114 nan 4.420 nan 0.000 0.223 115 P C 0.939 178.221 177.300 -0.030 0.000 1.151 115 P CA 0.696 63.780 63.100 -0.026 0.000 0.787 115 P CB 0.276 31.966 31.700 -0.016 0.000 0.788 116 A N 1.507 124.309 122.820 -0.031 0.000 1.840 116 A HA -0.098 4.230 4.320 0.013 0.000 0.214 116 A C 1.402 178.959 177.584 -0.046 0.000 1.198 116 A CA 0.953 52.970 52.037 -0.033 0.000 0.608 116 A CB -1.052 17.930 19.000 -0.030 0.000 0.839 116 A HN 0.174 nan 8.150 nan 0.000 0.443 117 K N 1.566 121.931 120.400 -0.058 0.000 2.079 117 K HA 0.170 4.498 4.320 0.013 0.000 0.255 117 K C -0.721 175.814 176.600 -0.110 0.000 1.114 117 K CA 0.318 56.556 56.287 -0.081 0.000 1.056 117 K CB -0.010 32.441 32.500 -0.081 0.000 1.176 117 K HN 0.365 nan 8.250 nan 0.000 0.353 118 Q N 1.614 121.364 119.800 -0.084 0.000 2.416 118 Q HA 0.420 4.768 4.340 0.013 0.000 0.281 118 Q C -0.496 175.477 176.000 -0.044 0.000 1.067 118 Q CA -0.681 55.073 55.803 -0.083 0.000 0.809 118 Q CB 2.387 31.098 28.738 -0.045 0.000 1.418 118 Q HN 0.449 nan 8.270 nan 0.000 0.411 119 I N 1.750 122.283 120.570 -0.061 0.000 2.621 119 I HA 0.112 4.289 4.170 0.013 0.000 0.276 119 I C 0.231 176.418 176.117 0.115 0.000 1.118 119 I CA -0.490 60.763 61.300 -0.079 0.000 1.159 119 I CB 1.038 38.852 38.000 -0.311 0.000 1.357 119 I HN 0.446 nan 8.210 nan 0.000 0.513 120 S N 3.233 119.060 115.700 0.212 0.000 2.506 120 S HA 0.011 4.489 4.470 0.013 0.000 0.291 120 S C 1.232 175.884 174.600 0.086 0.000 1.230 120 S CA -0.514 57.764 58.200 0.130 0.000 1.107 120 S CB 1.360 64.618 63.200 0.097 0.000 0.942 120 S HN 0.483 nan 8.310 nan 0.000 0.502 121 V N 3.807 123.527 119.914 -0.323 0.000 2.688 121 V HA -0.245 3.883 4.120 0.013 0.000 0.256 121 V C 2.398 178.324 176.094 -0.280 0.000 1.084 121 V CA 2.463 64.249 62.300 -0.857 0.000 1.103 121 V CB -1.058 29.886 31.823 -1.465 0.000 0.688 121 V HN 1.053 nan 8.190 nan 0.000 0.480 122 E N 1.814 121.943 120.200 -0.118 0.000 2.070 122 E HA -0.244 4.114 4.350 0.013 0.000 0.197 122 E C 0.765 177.455 176.600 0.150 0.000 1.004 122 E CA 1.736 58.134 56.400 -0.003 0.000 0.805 122 E CB -0.514 29.183 29.700 -0.004 0.000 0.744 122 E HN 0.822 nan 8.360 nan 0.000 0.451 123 D N -0.141 120.325 120.400 0.110 0.000 2.963 123 D HA 0.215 4.862 4.640 0.013 0.000 0.361 123 D C -0.728 175.502 176.300 -0.117 0.000 1.317 123 D CA -0.599 53.446 54.000 0.075 0.000 0.832 123 D CB -0.116 40.577 40.800 -0.179 0.000 1.135 123 D HN 0.134 nan 8.370 nan 0.000 0.476 124 H N 0.074 119.409 119.070 0.440 0.000 2.996 124 H HA 0.443 5.007 4.556 0.013 0.000 0.368 124 H C -1.139 174.587 175.328 0.665 0.000 1.185 124 H CA -0.643 55.688 56.048 0.472 0.000 1.160 124 H CB 2.563 32.599 29.762 0.457 0.000 1.820 124 H HN 0.119 nan 8.280 nan 0.000 0.547 125 K N 2.365 123.214 120.400 0.748 0.000 2.397 125 K HA 0.414 4.742 4.320 0.013 0.000 0.253 125 K C -0.865 176.015 176.600 0.468 0.000 0.932 125 K CA -0.654 56.009 56.287 0.627 0.000 0.795 125 K CB 1.786 34.631 32.500 0.576 0.000 1.159 125 K HN 0.239 nan 8.250 nan 0.000 0.424 126 V N 2.571 122.663 119.914 0.297 0.000 2.655 126 V HA 0.046 4.174 4.120 0.013 0.000 0.300 126 V C 0.237 176.397 176.094 0.109 0.000 1.044 126 V CA 0.008 62.335 62.300 0.046 0.000 1.095 126 V CB 1.267 33.022 31.823 -0.114 0.000 0.952 126 V HN 0.787 nan 8.190 nan 0.000 0.485 127 S N 4.397 120.055 115.700 -0.070 0.000 2.456 127 S HA 0.556 5.034 4.470 0.013 0.000 0.316 127 S C 0.222 174.616 174.600 -0.343 0.000 1.089 127 S CA -0.756 57.335 58.200 -0.181 0.000 1.101 127 S CB 0.770 63.628 63.200 -0.570 0.000 0.995 127 S HN 0.606 nan 8.310 nan 0.000 0.468 128 L N 4.298 125.399 121.223 -0.203 0.000 2.667 128 L HA 0.308 4.656 4.340 0.013 0.000 0.232 128 L C 2.118 178.796 176.870 -0.320 0.000 1.138 128 L CA 0.053 54.807 54.840 -0.144 0.000 0.921 128 L CB -0.120 41.998 42.059 0.100 0.000 1.180 128 L HN 0.730 nan 8.230 nan 0.000 0.487 129 E N 1.816 121.721 120.200 -0.492 0.000 2.097 129 E HA -0.216 4.142 4.350 0.013 0.000 0.196 129 E C -0.671 175.637 176.600 -0.485 0.000 1.000 129 E CA 1.507 57.653 56.400 -0.423 0.000 0.804 129 E CB -0.382 29.035 29.700 -0.471 0.000 0.740 129 E HN 0.272 nan 8.360 nan 0.000 0.454 130 P HA -0.178 nan 4.420 nan 0.000 0.216 130 P C 0.503 177.438 177.300 -0.608 0.000 1.153 130 P CA 1.544 64.223 63.100 -0.702 0.000 0.858 130 P CB -0.187 30.965 31.700 -0.914 0.000 0.789 131 Y N -1.130 118.940 120.300 -0.384 0.000 2.373 131 Y HA -0.092 4.466 4.550 0.013 0.000 0.293 131 Y C 2.502 178.426 175.900 0.040 0.000 1.129 131 Y CA 0.334 58.229 58.100 -0.341 0.000 1.226 131 Y CB -0.531 37.507 38.460 -0.704 0.000 1.000 131 Y HN -0.180 nan 8.280 nan 0.000 0.549 132 R N 0.753 121.291 120.500 0.063 0.000 2.070 132 R HA -0.115 4.233 4.340 0.013 0.000 0.232 132 R C 2.220 178.590 176.300 0.117 0.000 1.138 132 R CA 1.235 57.402 56.100 0.111 0.000 0.936 132 R CB -0.721 29.606 30.300 0.045 0.000 0.839 132 R HN 0.389 nan 8.270 nan 0.000 0.429 133 R N 0.840 121.378 120.500 0.064 0.000 2.122 133 R HA -0.162 4.186 4.340 0.013 0.000 0.236 133 R C 2.114 178.500 176.300 0.143 0.000 1.129 133 R CA 1.456 57.608 56.100 0.087 0.000 0.925 133 R CB -0.402 29.940 30.300 0.070 0.000 0.850 133 R HN 0.276 nan 8.270 nan 0.000 0.431 134 E N 0.568 120.878 120.200 0.184 0.000 2.086 134 E HA -0.209 4.149 4.350 0.013 0.000 0.200 134 E C 1.957 178.785 176.600 0.380 0.000 1.012 134 E CA 1.448 58.043 56.400 0.325 0.000 0.812 134 E CB -0.615 29.317 29.700 0.388 0.000 0.743 134 E HN 0.224 nan 8.360 nan 0.000 0.453 135 S N 0.463 116.415 115.700 0.420 0.000 2.359 135 S HA -0.243 4.235 4.470 0.013 0.000 0.223 135 S C 2.050 176.747 174.600 0.161 0.000 1.039 135 S CA 1.815 60.171 58.200 0.259 0.000 1.042 135 S CB -0.067 63.266 63.200 0.221 0.000 0.915 135 S HN 0.061 nan 8.310 nan 0.000 0.439 136 R N 1.179 121.762 120.500 0.138 0.000 2.127 136 R HA 0.021 4.369 4.340 0.013 0.000 0.238 136 R C 2.226 178.575 176.300 0.082 0.000 1.134 136 R CA 1.709 57.863 56.100 0.090 0.000 0.975 136 R CB -0.322 30.019 30.300 0.068 0.000 0.865 136 R HN 0.495 nan 8.270 nan 0.000 0.447 137 K N -0.813 119.646 120.400 0.099 0.000 1.984 137 K HA -0.022 4.306 4.320 0.013 0.000 0.209 137 K C 2.089 178.702 176.600 0.021 0.000 1.046 137 K CA 1.368 57.693 56.287 0.063 0.000 0.934 137 K CB -0.344 32.205 32.500 0.081 0.000 0.717 137 K HN 0.200 nan 8.250 nan 0.000 0.438 138 A N 1.638 124.485 122.820 0.044 0.000 1.948 138 A HA -0.202 4.126 4.320 0.013 0.000 0.220 138 A C 2.125 179.635 177.584 -0.123 0.000 1.177 138 A CA 1.407 53.377 52.037 -0.112 0.000 0.636 138 A CB -0.604 18.405 19.000 0.015 0.000 0.815 138 A HN 0.244 nan 8.150 nan 0.000 0.449 139 L N -0.326 120.964 121.223 0.110 0.000 2.046 139 L HA -0.123 4.225 4.340 0.013 0.000 0.208 139 L C 2.225 179.174 176.870 0.131 0.000 1.077 139 L CA 2.188 57.158 54.840 0.217 0.000 0.747 139 L CB -0.450 41.693 42.059 0.140 0.000 0.896 139 L HN 0.359 nan 8.230 nan 0.000 0.432 140 K N -0.706 119.723 120.400 0.048 0.000 2.148 140 K HA -0.088 4.240 4.320 0.013 0.000 0.204 140 K C 2.044 178.645 176.600 0.002 0.000 1.050 140 K CA 1.523 57.827 56.287 0.028 0.000 0.942 140 K CB -0.178 32.329 32.500 0.013 0.000 0.724 140 K HN 0.369 nan 8.250 nan 0.000 0.446 141 I N -0.038 120.487 120.570 -0.075 0.000 2.353 141 I HA -0.205 3.973 4.170 0.013 0.000 0.248 141 I C 1.867 177.938 176.117 -0.077 0.000 1.119 141 I CA 1.204 62.426 61.300 -0.130 0.000 1.417 141 I CB -0.205 37.639 38.000 -0.261 0.000 1.078 141 I HN 0.066 nan 8.210 nan 0.000 0.421 142 F N 1.359 121.311 119.950 0.003 0.000 2.134 142 F HA -0.183 4.351 4.527 0.013 0.000 0.299 142 F C 2.499 178.297 175.800 -0.003 0.000 1.097 142 F CA 1.118 59.114 58.000 -0.006 0.000 1.264 142 F CB -0.192 38.797 39.000 -0.019 0.000 1.001 142 F HN -0.099 nan 8.300 nan 0.000 0.479 143 K N -0.030 120.487 120.400 0.195 0.000 2.288 143 K HA -0.104 4.224 4.320 0.013 0.000 0.201 143 K C 2.063 178.707 176.600 0.074 0.000 1.048 143 K CA 1.385 57.738 56.287 0.110 0.000 0.956 143 K CB -0.286 32.263 32.500 0.082 0.000 0.746 143 K HN 0.261 nan 8.250 nan 0.000 0.461 144 S N 0.116 115.853 115.700 0.062 0.000 2.489 144 S HA 0.048 4.526 4.470 0.013 0.000 0.228 144 S C 1.884 176.509 174.600 0.041 0.000 0.995 144 S CA 0.584 58.806 58.200 0.037 0.000 0.934 144 S CB 0.260 63.471 63.200 0.017 0.000 0.771 144 S HN 0.244 nan 8.310 nan 0.000 0.522 145 A N -0.618 122.240 122.820 0.064 0.000 2.167 145 A HA 0.494 4.822 4.320 0.013 0.000 0.208 145 A C 0.790 178.413 177.584 0.064 0.000 1.198 145 A CA 0.206 52.280 52.037 0.062 0.000 0.863 145 A CB -0.207 18.840 19.000 0.077 0.000 0.904 145 A HN 0.603 nan 8.150 nan 0.000 0.484 146 C N 1.285 120.629 119.300 0.074 0.000 2.547 146 C HA 0.534 5.002 4.460 0.013 0.000 0.313 146 C C -0.676 174.341 174.990 0.044 0.000 1.191 146 C CA -0.435 58.616 59.018 0.054 0.000 1.474 146 C CB 1.443 29.214 27.740 0.052 0.000 2.081 146 C HN 0.533 nan 8.230 nan 0.000 0.476 147 D N 3.416 123.834 120.400 0.031 0.000 2.676 147 D HA 0.260 4.908 4.640 0.013 0.000 0.239 147 D C -0.394 175.917 176.300 0.018 0.000 1.213 147 D CA 0.042 54.057 54.000 0.025 0.000 0.835 147 D CB 0.172 40.984 40.800 0.020 0.000 1.009 147 D HN 0.329 nan 8.370 nan 0.000 0.479 148 L N -0.020 121.212 121.223 0.016 0.000 3.679 148 L HA 0.191 4.539 4.340 0.013 0.000 0.250 148 L C -2.077 174.791 176.870 -0.004 0.000 0.994 148 L CA -0.390 54.452 54.840 0.003 0.000 1.310 148 L CB 1.390 43.448 42.059 -0.003 0.000 1.929 148 L HN -0.122 nan 8.230 nan 0.000 0.672 149 V N 3.583 123.493 119.914 -0.005 0.000 2.483 149 V HA 0.535 4.663 4.120 0.013 0.000 0.297 149 V C -0.248 175.834 176.094 -0.020 0.000 1.027 149 V CA -0.565 61.718 62.300 -0.027 0.000 0.855 149 V CB 2.020 33.831 31.823 -0.020 0.000 0.995 149 V HN 0.693 nan 8.190 nan 0.000 0.424 150 E N 4.554 124.749 120.200 -0.010 0.000 2.133 150 E HA 0.374 4.732 4.350 0.013 0.000 0.274 150 E C -0.190 176.427 176.600 0.029 0.000 0.930 150 E CA -0.790 55.619 56.400 0.015 0.000 0.770 150 E CB 1.026 30.728 29.700 0.003 0.000 1.104 150 E HN 0.602 nan 8.360 nan 0.000 0.403 151 R N 3.998 124.504 120.500 0.010 0.000 2.308 151 R HA 0.225 4.572 4.340 0.013 0.000 0.325 151 R C 0.412 176.732 176.300 0.033 0.000 1.161 151 R CA 0.249 56.344 56.100 -0.009 0.000 1.022 151 R CB 0.383 30.682 30.300 -0.001 0.000 1.091 151 R HN 0.656 nan 8.270 nan 0.000 0.497 152 A N 3.015 125.865 122.820 0.051 0.000 1.968 152 A HA -0.026 4.302 4.320 0.013 0.000 0.217 152 A C 0.561 178.192 177.584 0.078 0.000 1.169 152 A CA 1.407 53.513 52.037 0.115 0.000 0.638 152 A CB 0.006 19.131 19.000 0.208 0.000 0.812 152 A HN 0.776 nan 8.150 nan 0.000 0.446 153 S N -2.976 112.734 115.700 0.017 0.000 2.800 153 S HA 0.409 4.887 4.470 0.013 0.000 0.293 153 S C 0.619 175.211 174.600 -0.012 0.000 1.209 153 S CA 0.079 58.295 58.200 0.026 0.000 0.884 153 S CB 0.063 63.285 63.200 0.037 0.000 1.244 153 S HN 0.345 nan 8.310 nan 0.000 0.540 154 I N 1.131 121.707 120.570 0.010 0.000 2.454 154 I HA -0.084 4.094 4.170 0.013 0.000 0.254 154 I C 0.460 176.472 176.117 -0.176 0.000 1.156 154 I CA 2.125 63.432 61.300 0.013 0.000 1.433 154 I CB -0.148 37.949 38.000 0.161 0.000 1.082 154 I HN 0.798 nan 8.210 nan 0.000 0.432 155 D N -0.443 119.802 120.400 -0.258 0.000 2.740 155 D HA 0.190 4.838 4.640 0.013 0.000 0.301 155 D C -0.358 175.760 176.300 -0.303 0.000 1.408 155 D CA -0.279 53.435 54.000 -0.477 0.000 0.808 155 D CB -0.134 40.240 40.800 -0.710 0.000 1.128 155 D HN 0.337 nan 8.370 nan 0.000 0.465 156 E N -0.159 119.886 120.200 -0.258 0.000 2.314 156 E HA 0.587 4.944 4.350 0.013 0.000 0.272 156 E C -0.884 175.445 176.600 -0.450 0.000 0.884 156 E CA -1.291 54.875 56.400 -0.389 0.000 0.753 156 E CB 3.150 32.675 29.700 -0.290 0.000 1.213 156 E HN 0.103 nan 8.360 nan 0.000 0.432 157 V N -1.189 118.285 119.914 -0.732 0.000 3.120 157 V HA 0.649 4.777 4.120 0.013 0.000 0.303 157 V C -1.500 174.144 176.094 -0.750 0.000 1.238 157 V CA -0.958 60.981 62.300 -0.602 0.000 1.008 157 V CB 1.321 32.743 31.823 -0.669 0.000 1.064 157 V HN 0.557 nan 8.190 nan 0.000 0.434 158 F N 2.562 122.286 119.950 -0.376 0.000 2.480 158 F HA 0.839 5.374 4.527 0.013 0.000 0.329 158 F C -0.042 175.617 175.800 -0.235 0.000 1.091 158 F CA -0.698 57.144 58.000 -0.263 0.000 0.972 158 F CB 2.005 40.906 39.000 -0.166 0.000 1.150 158 F HN 0.404 nan 8.300 nan 0.000 0.467 159 L N 2.432 123.652 121.223 -0.005 0.000 2.362 159 L HA 0.426 4.774 4.340 0.013 0.000 0.271 159 L C -1.040 175.839 176.870 0.015 0.000 1.002 159 L CA -0.821 53.999 54.840 -0.033 0.000 0.818 159 L CB 2.008 44.021 42.059 -0.077 0.000 1.298 159 L HN 0.477 nan 8.230 nan 0.000 0.420 160 D N 3.143 123.548 120.400 0.009 0.000 2.472 160 D HA 0.210 4.857 4.640 0.013 0.000 0.234 160 D C 0.137 176.446 176.300 0.015 0.000 1.088 160 D CA -0.425 53.584 54.000 0.016 0.000 0.882 160 D CB 1.505 42.312 40.800 0.012 0.000 1.037 160 D HN 0.268 nan 8.370 nan 0.000 0.520 161 L N 3.567 124.799 121.223 0.015 0.000 2.693 161 L HA 0.192 4.540 4.340 0.013 0.000 0.242 161 L C 2.233 179.116 176.870 0.021 0.000 1.157 161 L CA 0.257 55.107 54.840 0.016 0.000 0.929 161 L CB -0.558 41.508 42.059 0.011 0.000 1.103 161 L HN 0.487 nan 8.230 nan 0.000 0.430 162 G N 0.032 108.843 108.800 0.019 0.000 2.679 162 G HA2 -0.341 3.627 3.960 0.013 0.000 0.217 162 G HA3 -0.341 3.627 3.960 0.013 0.000 0.217 162 G C 1.784 176.715 174.900 0.053 0.000 1.267 162 G CA 0.586 45.697 45.100 0.019 0.000 0.799 162 G HN 0.250 nan 8.290 nan 0.000 0.606 163 R N 0.401 120.928 120.500 0.045 0.000 2.103 163 R HA -0.015 4.333 4.340 0.013 0.000 0.242 163 R C 2.646 179.013 176.300 0.113 0.000 1.142 163 R CA 1.114 57.264 56.100 0.082 0.000 0.960 163 R CB -0.839 29.491 30.300 0.049 0.000 0.858 163 R HN 0.561 nan 8.270 nan 0.000 0.439 164 I N -0.643 119.966 120.570 0.065 0.000 2.113 164 I HA -0.371 3.807 4.170 0.013 0.000 0.238 164 I C 2.139 178.278 176.117 0.037 0.000 1.070 164 I CA 1.432 62.758 61.300 0.044 0.000 1.332 164 I CB -0.544 37.468 38.000 0.019 0.000 1.044 164 I HN 0.171 nan 8.210 nan 0.000 0.402 165 C N 0.493 119.812 119.300 0.030 0.000 2.401 165 C HA -0.228 4.240 4.460 0.013 0.000 0.276 165 C C 2.763 177.764 174.990 0.017 0.000 1.233 165 C CA 0.665 59.685 59.018 0.002 0.000 1.753 165 C CB -1.183 26.559 27.740 0.003 0.000 2.029 165 C HN 0.516 nan 8.230 nan 0.000 0.478 166 F N 2.589 122.503 119.950 -0.060 0.000 2.031 166 F HA -0.139 4.396 4.527 0.013 0.000 0.295 166 F C 2.318 178.114 175.800 -0.008 0.000 1.133 166 F CA 2.008 59.964 58.000 -0.074 0.000 1.188 166 F CB -0.737 38.224 39.000 -0.066 0.000 0.974 166 F HN 0.197 nan 8.300 nan 0.000 0.473 167 N N 0.485 119.249 118.700 0.107 0.000 2.069 167 N HA -0.274 4.474 4.740 0.013 0.000 0.191 167 N C 2.089 177.629 175.510 0.049 0.000 1.031 167 N CA 1.873 54.992 53.050 0.115 0.000 0.852 167 N CB -0.712 37.856 38.487 0.134 0.000 1.018 167 N HN 0.442 nan 8.380 nan 0.000 0.423 168 M N 0.395 119.989 119.600 -0.011 0.000 2.149 168 M HA -0.162 4.325 4.480 0.013 0.000 0.261 168 M C 1.994 178.234 176.300 -0.099 0.000 1.064 168 M CA 1.296 56.566 55.300 -0.051 0.000 1.102 168 M CB -0.004 32.534 32.600 -0.103 0.000 1.369 168 M HN 0.089 nan 8.290 nan 0.000 0.408 169 L N 0.413 121.533 121.223 -0.173 0.000 2.093 169 L HA -0.154 4.194 4.340 0.013 0.000 0.208 169 L C 1.973 178.659 176.870 -0.307 0.000 1.085 169 L CA 1.769 56.470 54.840 -0.231 0.000 0.755 169 L CB -0.292 41.587 42.059 -0.300 0.000 0.904 169 L HN 0.367 nan 8.230 nan 0.000 0.435 170 M N -2.589 116.760 119.600 -0.417 0.000 2.534 170 M HA 0.126 4.614 4.480 0.013 0.000 0.263 170 M C 1.358 177.305 176.300 -0.588 0.000 1.152 170 M CA 0.967 55.938 55.300 -0.550 0.000 1.145 170 M CB -0.257 31.860 32.600 -0.805 0.000 1.333 170 M HN 0.189 nan 8.290 nan 0.000 0.477 171 F N -0.356 119.536 119.950 -0.098 0.000 2.789 171 F HA 0.229 4.764 4.527 0.013 0.000 0.320 171 F C 0.883 176.678 175.800 -0.009 0.000 1.079 171 F CA -1.106 56.882 58.000 -0.020 0.000 1.205 171 F CB 0.143 39.150 39.000 0.010 0.000 1.046 171 F HN 0.000 nan 8.300 nan 0.000 0.586 172 D N 1.564 122.041 120.400 0.128 0.000 2.434 172 D HA -0.051 4.597 4.640 0.013 0.000 0.252 172 D C 0.262 176.614 176.300 0.086 0.000 1.185 172 D CA 0.646 54.702 54.000 0.094 0.000 0.886 172 D CB 0.503 41.331 40.800 0.048 0.000 1.148 172 D HN 0.164 nan 8.370 nan 0.000 0.483 173 N N 3.012 121.767 118.700 0.091 0.000 2.177 173 N HA -0.000 4.748 4.740 0.013 0.000 0.218 173 N C 0.556 176.110 175.510 0.073 0.000 1.182 173 N CA -0.169 52.926 53.050 0.074 0.000 0.882 173 N CB 0.850 39.376 38.487 0.064 0.000 1.052 173 N HN 0.505 nan 8.380 nan 0.000 0.519 174 E N -0.071 120.185 120.200 0.094 0.000 2.162 174 E HA -0.009 4.349 4.350 0.013 0.000 0.193 174 E C 0.301 176.963 176.600 0.104 0.000 0.953 174 E CA -0.077 56.373 56.400 0.084 0.000 0.849 174 E CB -0.262 29.488 29.700 0.084 0.000 0.810 174 E HN 0.228 nan 8.360 nan 0.000 0.470 175 Y N 2.895 123.197 120.300 0.004 0.000 2.903 175 Y HA -0.155 4.403 4.550 0.013 0.000 0.338 175 Y C 0.174 176.069 175.900 -0.008 0.000 1.265 175 Y CA 0.510 58.608 58.100 -0.004 0.000 1.532 175 Y CB 0.323 38.778 38.460 -0.009 0.000 1.293 175 Y HN -0.116 nan 8.280 nan 0.000 0.609 176 E N 5.150 124.944 120.200 -0.677 0.000 2.212 176 E HA 0.246 4.604 4.350 0.013 0.000 0.268 176 E C -0.344 175.832 176.600 -0.708 0.000 0.902 176 E CA -0.656 55.449 56.400 -0.493 0.000 0.779 176 E CB 1.677 31.200 29.700 -0.295 0.000 1.172 176 E HN 0.551 nan 8.360 nan 0.000 0.409 177 L N 0.955 121.967 121.223 -0.352 0.000 2.286 177 L HA 0.091 4.439 4.340 0.013 0.000 0.203 177 L C 1.294 178.068 176.870 -0.160 0.000 1.068 177 L CA 1.243 55.945 54.840 -0.230 0.000 0.811 177 L CB -0.202 41.802 42.059 -0.092 0.000 0.989 177 L HN 0.799 nan 8.230 nan 0.000 0.467 178 T N -4.799 109.676 114.554 -0.131 0.000 2.626 178 T HA 0.579 4.937 4.350 0.013 0.000 0.240 178 T C 0.171 174.821 174.700 -0.083 0.000 0.943 178 T CA -0.060 61.986 62.100 -0.090 0.000 1.268 178 T CB 0.362 69.194 68.868 -0.059 0.000 1.702 178 T HN 0.019 nan 8.240 nan 0.000 0.442 179 G N 0.794 109.559 108.800 -0.058 0.000 2.410 179 G HA2 0.515 4.482 3.960 0.013 0.000 0.330 179 G HA3 0.515 4.482 3.960 0.013 0.000 0.330 179 G C -0.505 174.371 174.900 -0.041 0.000 1.142 179 G CA 0.067 45.138 45.100 -0.048 0.000 0.902 179 G HN 1.412 nan 8.290 nan 0.000 0.491 180 D N -2.031 118.348 120.400 -0.036 0.000 2.692 180 D HA -0.097 4.551 4.640 0.013 0.000 0.233 180 D C -0.392 175.891 176.300 -0.028 0.000 1.172 180 D CA 0.959 54.943 54.000 -0.027 0.000 0.636 180 D CB -1.314 39.474 40.800 -0.020 0.000 1.028 180 D HN 0.628 nan 8.370 nan 0.000 0.419 181 L N -0.938 120.263 121.223 -0.038 0.000 2.710 181 L HA 0.552 4.900 4.340 0.013 0.000 0.262 181 L C -1.575 175.266 176.870 -0.047 0.000 0.940 181 L CA -0.698 54.121 54.840 -0.036 0.000 0.944 181 L CB 1.623 43.659 42.059 -0.037 0.000 1.348 181 L HN 0.092 nan 8.230 nan 0.000 0.425 182 K N 3.699 124.083 120.400 -0.026 0.000 2.267 182 K HA 0.572 4.900 4.320 0.013 0.000 0.246 182 K C 0.784 177.394 176.600 0.017 0.000 0.954 182 K CA -0.669 55.608 56.287 -0.016 0.000 0.824 182 K CB 1.866 34.365 32.500 -0.002 0.000 1.167 182 K HN 0.585 nan 8.250 nan 0.000 0.431 183 L N 1.499 122.759 121.223 0.061 0.000 2.043 183 L HA -0.322 4.026 4.340 0.013 0.000 0.212 183 L C 2.084 178.979 176.870 0.041 0.000 1.075 183 L CA 1.833 56.722 54.840 0.082 0.000 0.752 183 L CB -0.332 41.813 42.059 0.143 0.000 0.891 183 L HN 0.705 nan 8.230 nan 0.000 0.432 184 K N -0.840 119.579 120.400 0.032 0.000 2.063 184 K HA -0.211 4.117 4.320 0.013 0.000 0.208 184 K C 1.332 177.939 176.600 0.011 0.000 1.048 184 K CA 1.925 58.218 56.287 0.012 0.000 0.928 184 K CB -0.333 32.175 32.500 0.014 0.000 0.713 184 K HN 0.304 nan 8.250 nan 0.000 0.442 185 D N 0.810 121.219 120.400 0.014 0.000 2.249 185 D HA 0.030 4.678 4.640 0.013 0.000 0.205 185 D C 1.949 178.259 176.300 0.017 0.000 0.962 185 D CA 1.147 55.154 54.000 0.013 0.000 0.860 185 D CB 0.147 40.951 40.800 0.007 0.000 0.955 185 D HN 0.424 nan 8.370 nan 0.000 0.505 186 A N 0.457 123.289 122.820 0.019 0.000 1.970 186 A HA 0.052 4.380 4.320 0.013 0.000 0.216 186 A C 1.546 179.155 177.584 0.041 0.000 1.170 186 A CA 0.459 52.509 52.037 0.022 0.000 0.645 186 A CB -0.155 18.854 19.000 0.016 0.000 0.816 186 A HN 0.154 nan 8.150 nan 0.000 0.447 187 L N 0.550 121.802 121.223 0.047 0.000 2.843 187 L HA 0.229 4.577 4.340 0.013 0.000 0.234 187 L C 0.904 177.800 176.870 0.043 0.000 1.264 187 L CA -0.381 54.502 54.840 0.071 0.000 1.052 187 L CB 0.722 42.819 42.059 0.064 0.000 1.372 187 L HN 0.190 nan 8.230 nan 0.000 0.466 188 S N -0.299 115.431 115.700 0.049 0.000 2.341 188 S HA -0.057 4.421 4.470 0.013 0.000 0.216 188 S C 1.688 176.325 174.600 0.061 0.000 1.034 188 S CA 0.545 58.770 58.200 0.040 0.000 0.964 188 S CB 0.013 63.235 63.200 0.037 0.000 0.882 188 S HN 0.571 nan 8.310 nan 0.000 0.469 189 N N 2.028 120.780 118.700 0.085 0.000 2.021 189 N HA -0.111 4.636 4.740 0.013 0.000 0.198 189 N C 1.663 177.255 175.510 0.136 0.000 1.041 189 N CA 1.158 54.276 53.050 0.113 0.000 0.862 189 N CB -0.643 37.922 38.487 0.131 0.000 1.048 189 N HN 0.206 nan 8.380 nan 0.000 0.427 190 I N 2.000 122.642 120.570 0.120 0.000 2.208 190 I HA -0.223 3.954 4.170 0.013 0.000 0.245 190 I C 2.132 178.310 176.117 0.101 0.000 1.097 190 I CA 1.332 62.664 61.300 0.054 0.000 1.363 190 I CB -0.399 37.478 38.000 -0.206 0.000 1.051 190 I HN 0.146 nan 8.210 nan 0.000 0.413 191 R N 0.017 120.535 120.500 0.030 0.000 2.092 191 R HA -0.173 4.175 4.340 0.013 0.000 0.231 191 R C 2.055 178.410 176.300 0.092 0.000 1.119 191 R CA 1.347 57.457 56.100 0.016 0.000 0.970 191 R CB -0.294 29.956 30.300 -0.084 0.000 0.864 191 R HN 0.449 nan 8.270 nan 0.000 0.440 192 E N 0.188 120.438 120.200 0.083 0.000 2.358 192 E HA -0.062 4.296 4.350 0.013 0.000 0.195 192 E C 1.417 178.085 176.600 0.112 0.000 1.010 192 E CA 0.567 57.011 56.400 0.073 0.000 0.856 192 E CB 0.207 29.941 29.700 0.056 0.000 0.795 192 E HN 0.343 nan 8.360 nan 0.000 0.504 193 A N 0.117 123.058 122.820 0.201 0.000 2.095 193 A HA -0.006 4.322 4.320 0.013 0.000 0.212 193 A C 1.653 179.400 177.584 0.270 0.000 1.162 193 A CA 0.018 52.202 52.037 0.244 0.000 0.753 193 A CB -0.338 18.884 19.000 0.371 0.000 0.840 193 A HN 0.403 nan 8.150 nan 0.000 0.468 194 F N 1.134 121.187 119.950 0.173 0.000 2.098 194 F HA -0.076 4.459 4.527 0.013 0.000 0.294 194 F C 1.878 177.747 175.800 0.116 0.000 1.107 194 F CA 1.130 59.234 58.000 0.174 0.000 1.234 194 F CB -0.212 38.914 39.000 0.210 0.000 1.002 194 F HN 0.119 nan 8.300 nan 0.000 0.472 195 I N 0.877 121.360 120.570 -0.144 0.000 2.226 195 I HA -0.181 3.997 4.170 0.013 0.000 0.245 195 I C 2.820 178.816 176.117 -0.201 0.000 1.100 195 I CA 1.452 62.591 61.300 -0.269 0.000 1.374 195 I CB -2.281 35.645 38.000 -0.122 0.000 1.057 195 I HN 0.303 nan 8.210 nan 0.000 0.413 196 G N 0.616 109.351 108.800 -0.108 0.000 2.469 196 G HA2 -0.206 3.762 3.960 0.013 0.000 0.219 196 G HA3 -0.206 3.762 3.960 0.013 0.000 0.219 196 G C 1.470 176.233 174.900 -0.229 0.000 1.150 196 G CA 1.228 46.258 45.100 -0.117 0.000 0.763 196 G HN 0.603 nan 8.290 nan 0.000 0.561 197 G N -0.233 108.365 108.800 -0.336 0.000 2.225 197 G HA2 -0.316 3.652 3.960 0.013 0.000 0.267 197 G HA3 -0.316 3.652 3.960 0.013 0.000 0.267 197 G C 0.562 174.999 174.900 -0.772 0.000 1.024 197 G CA 0.723 45.370 45.100 -0.755 0.000 0.784 197 G HN 0.615 nan 8.290 nan 0.000 0.507 198 N N -0.294 118.128 118.700 -0.464 0.000 2.362 198 N HA 0.370 5.118 4.740 0.013 0.000 0.211 198 N C 0.292 175.651 175.510 -0.251 0.000 1.170 198 N CA 0.304 53.178 53.050 -0.295 0.000 0.828 198 N CB 0.046 38.453 38.487 -0.132 0.000 1.034 198 N HN 0.785 nan 8.380 nan 0.000 0.475 199 Y N -1.661 118.478 120.300 -0.269 0.000 2.567 199 Y HA 0.657 5.215 4.550 0.013 0.000 0.333 199 Y C -0.327 175.442 175.900 -0.218 0.000 1.106 199 Y CA -2.261 55.666 58.100 -0.289 0.000 1.157 199 Y CB 0.612 38.671 38.460 -0.668 0.000 1.277 199 Y HN -0.180 nan 8.280 nan 0.000 0.490 200 D N 1.739 122.229 120.400 0.150 0.000 2.193 200 D HA 0.230 4.878 4.640 0.013 0.000 0.244 200 D C 1.273 177.709 176.300 0.227 0.000 1.064 200 D CA -0.610 53.464 54.000 0.123 0.000 0.845 200 D CB 0.967 41.817 40.800 0.084 0.000 1.148 200 D HN 0.729 nan 8.370 nan 0.000 0.464 201 I N 1.282 121.978 120.570 0.209 0.000 2.290 201 I HA -0.239 3.939 4.170 0.013 0.000 0.253 201 I C 0.921 177.137 176.117 0.165 0.000 1.112 201 I CA 1.209 62.641 61.300 0.219 0.000 1.377 201 I CB -0.268 37.821 38.000 0.148 0.000 1.060 201 I HN 0.277 nan 8.210 nan 0.000 0.428 202 N N 1.269 120.035 118.700 0.110 0.000 2.322 202 N HA 0.139 4.887 4.740 0.013 0.000 0.194 202 N C 0.167 175.688 175.510 0.019 0.000 1.126 202 N CA 0.092 53.169 53.050 0.045 0.000 0.845 202 N CB 0.336 38.843 38.487 0.033 0.000 0.976 202 N HN 0.387 nan 8.380 nan 0.000 0.475 203 S N -0.180 115.599 115.700 0.132 0.000 2.614 203 S HA 0.191 4.669 4.470 0.013 0.000 0.265 203 S C 0.026 174.693 174.600 0.112 0.000 1.303 203 S CA -0.310 58.000 58.200 0.182 0.000 1.000 203 S CB 0.977 64.355 63.200 0.297 0.000 0.935 203 S HN 0.219 nan 8.310 nan 0.000 0.551 204 H N 0.819 120.008 119.070 0.198 0.000 2.487 204 H HA 0.325 4.889 4.556 0.013 0.000 0.333 204 H C -0.011 175.362 175.328 0.074 0.000 1.114 204 H CA -0.387 55.729 56.048 0.114 0.000 1.310 204 H CB 0.630 30.444 29.762 0.086 0.000 1.462 204 H HN 0.358 nan 8.280 nan 0.000 0.516 205 L N 4.482 125.691 121.223 -0.023 0.000 2.467 205 L HA 0.121 4.468 4.340 0.013 0.000 0.270 205 L C -1.769 175.170 176.870 0.114 0.000 1.205 205 L CA -1.693 52.999 54.840 -0.245 0.000 0.828 205 L CB 0.080 41.856 42.059 -0.471 0.000 1.101 205 L HN 0.383 nan 8.230 nan 0.000 0.479 206 P HA 0.116 nan 4.420 nan 0.000 0.274 206 P C -0.664 176.825 177.300 0.315 0.000 1.231 206 P CA -0.470 62.768 63.100 0.231 0.000 0.790 206 P CB 0.726 32.561 31.700 0.225 0.000 0.951 207 L N 2.841 124.169 121.223 0.175 0.000 2.525 207 L HA 0.026 4.373 4.340 0.013 0.000 0.278 207 L C 1.455 178.322 176.870 -0.005 0.000 1.218 207 L CA -0.252 54.627 54.840 0.066 0.000 0.878 207 L CB -0.517 41.550 42.059 0.015 0.000 1.127 207 L HN 0.374 nan 8.230 nan 0.000 0.492 208 I N 2.150 122.516 120.570 -0.339 0.000 2.932 208 I HA 0.099 4.276 4.170 0.013 0.000 0.295 208 I C -1.929 174.038 176.117 -0.250 0.000 1.227 208 I CA -1.363 59.551 61.300 -0.643 0.000 1.429 208 I CB -0.274 37.131 38.000 -0.992 0.000 1.339 208 I HN 0.417 nan 8.210 nan 0.000 0.589 209 P HA 0.096 nan 4.420 nan 0.000 0.281 209 P C 0.074 177.322 177.300 -0.087 0.000 1.252 209 P CA -0.115 62.950 63.100 -0.058 0.000 0.778 209 P CB 1.553 33.259 31.700 0.011 0.000 0.895 210 E N 3.588 123.751 120.200 -0.061 0.000 2.253 210 E HA -0.236 4.121 4.350 0.013 0.000 0.202 210 E C 1.380 177.948 176.600 -0.053 0.000 1.014 210 E CA 1.826 58.191 56.400 -0.058 0.000 0.823 210 E CB -0.276 29.402 29.700 -0.036 0.000 0.736 210 E HN 0.421 nan 8.360 nan 0.000 0.478 211 K N -0.583 119.792 120.400 -0.041 0.000 2.155 211 K HA -0.057 4.271 4.320 0.013 0.000 0.203 211 K C 1.984 178.558 176.600 -0.044 0.000 1.052 211 K CA 0.913 57.180 56.287 -0.033 0.000 0.948 211 K CB -0.146 32.345 32.500 -0.016 0.000 0.728 211 K HN 0.163 nan 8.250 nan 0.000 0.448 212 I N 2.238 122.770 120.570 -0.062 0.000 2.700 212 I HA -0.210 3.968 4.170 0.013 0.000 0.261 212 I C 1.148 177.208 176.117 -0.096 0.000 1.219 212 I CA 1.436 62.691 61.300 -0.075 0.000 1.463 212 I CB -0.085 37.843 38.000 -0.120 0.000 1.092 212 I HN -0.012 nan 8.210 nan 0.000 0.452 213 K N -0.046 120.298 120.400 -0.093 0.000 2.519 213 K HA -0.045 4.283 4.320 0.013 0.000 0.196 213 K C 1.681 178.248 176.600 -0.056 0.000 1.041 213 K CA 1.094 57.333 56.287 -0.079 0.000 0.954 213 K CB -0.283 32.178 32.500 -0.065 0.000 0.774 213 K HN 0.513 nan 8.250 nan 0.000 0.480 214 S N 0.309 115.978 115.700 -0.052 0.000 2.605 214 S HA 0.075 4.553 4.470 0.013 0.000 0.217 214 S C 0.343 174.915 174.600 -0.046 0.000 0.958 214 S CA -0.567 57.609 58.200 -0.040 0.000 0.919 214 S CB -0.132 63.047 63.200 -0.035 0.000 0.780 214 S HN 0.095 nan 8.310 nan 0.000 0.507 215 L N 2.802 123.982 121.223 -0.071 0.000 2.331 215 L HA 0.466 4.814 4.340 0.013 0.000 0.278 215 L C -0.383 176.396 176.870 -0.151 0.000 1.106 215 L CA 0.047 54.835 54.840 -0.087 0.000 0.824 215 L CB 0.572 42.556 42.059 -0.125 0.000 1.142 215 L HN 0.084 nan 8.230 nan 0.000 0.443 216 K N 4.928 125.268 120.400 -0.099 0.000 2.164 216 K HA 0.407 4.735 4.320 0.013 0.000 0.258 216 K C -1.023 175.508 176.600 -0.116 0.000 0.951 216 K CA -0.501 55.744 56.287 -0.070 0.000 0.844 216 K CB 1.260 33.772 32.500 0.020 0.000 1.099 216 K HN 0.334 nan 8.250 nan 0.000 0.435 217 F N 1.333 121.299 119.950 0.025 0.000 2.399 217 F HA 0.105 4.639 4.527 0.013 0.000 0.342 217 F C 0.824 176.641 175.800 0.027 0.000 1.106 217 F CA -0.361 57.652 58.000 0.020 0.000 1.196 217 F CB 0.933 39.938 39.000 0.008 0.000 1.163 217 F HN 0.425 nan 8.300 nan 0.000 0.547 218 E N 2.096 122.424 120.200 0.214 0.000 2.081 218 E HA 0.564 4.922 4.350 0.013 0.000 0.281 218 E C 0.117 176.794 176.600 0.128 0.000 0.986 218 E CA 0.124 56.607 56.400 0.137 0.000 0.796 218 E CB 0.560 30.318 29.700 0.097 0.000 1.085 218 E HN 0.797 nan 8.360 nan 0.000 0.398 219 G N 3.820 112.683 108.800 0.105 0.000 2.373 219 G HA2 -0.129 3.839 3.960 0.013 0.000 0.634 219 G HA3 -0.129 3.839 3.960 0.013 0.000 0.634 219 G C -1.367 173.574 174.900 0.069 0.000 1.267 219 G CA -0.704 44.444 45.100 0.080 0.000 1.008 219 G HN 0.507 nan 8.290 nan 0.000 0.497 220 D N 0.075 120.511 120.400 0.060 0.000 2.316 220 D HA 0.455 5.102 4.640 0.013 0.000 0.245 220 D C 0.341 176.645 176.300 0.007 0.000 1.171 220 D CA -0.021 54.012 54.000 0.055 0.000 0.856 220 D CB 1.766 42.631 40.800 0.108 0.000 1.090 220 D HN 0.389 nan 8.370 nan 0.000 0.476 221 V N 4.102 123.982 119.914 -0.056 0.000 2.339 221 V HA 0.077 4.205 4.120 0.013 0.000 0.261 221 V C 0.121 176.162 176.094 -0.088 0.000 1.058 221 V CA -0.780 61.417 62.300 -0.173 0.000 0.897 221 V CB -0.172 31.436 31.823 -0.360 0.000 1.052 221 V HN 0.485 nan 8.190 nan 0.000 0.480 222 F N 5.498 125.336 119.950 -0.188 0.000 2.495 222 F HA 0.035 4.570 4.527 0.013 0.000 0.339 222 F C 0.902 176.641 175.800 -0.102 0.000 1.226 222 F CA 0.635 58.555 58.000 -0.133 0.000 0.998 222 F CB -0.291 38.590 39.000 -0.200 0.000 1.180 222 F HN 0.591 nan 8.300 nan 0.000 0.611 223 N N 7.250 125.714 118.700 -0.392 0.000 2.791 223 N HA 0.223 4.971 4.740 0.013 0.000 0.265 223 N C -1.690 173.615 175.510 -0.342 0.000 1.580 223 N CA -1.428 51.442 53.050 -0.300 0.000 0.809 223 N CB 0.731 39.114 38.487 -0.173 0.000 1.178 223 N HN 0.284 nan 8.380 nan 0.000 0.499 224 P HA -0.112 nan 4.420 nan 0.000 0.214 224 P C 0.393 177.597 177.300 -0.160 0.000 1.162 224 P CA 1.175 64.078 63.100 -0.329 0.000 0.879 224 P CB 0.327 31.811 31.700 -0.360 0.000 0.786 225 E N 0.053 120.184 120.200 -0.115 0.000 2.505 225 E HA 0.097 4.455 4.350 0.013 0.000 0.197 225 E C 0.909 177.474 176.600 -0.058 0.000 1.111 225 E CA 0.434 56.797 56.400 -0.061 0.000 0.887 225 E CB -1.206 28.477 29.700 -0.029 0.000 0.913 225 E HN 0.368 nan 8.360 nan 0.000 0.517 226 G N 2.573 111.325 108.800 -0.080 0.000 2.334 226 G HA2 -0.344 3.624 3.960 0.013 0.000 0.279 226 G HA3 -0.344 3.624 3.960 0.013 0.000 0.279 226 G C 0.023 174.897 174.900 -0.044 0.000 0.918 226 G CA 0.543 45.606 45.100 -0.063 0.000 1.314 226 G HN 0.222 nan 8.290 nan 0.000 0.463 227 R N 0.080 120.552 120.500 -0.046 0.000 2.549 227 R HA 0.426 4.773 4.340 0.013 0.000 0.259 227 R C -0.367 175.921 176.300 -0.020 0.000 1.095 227 R CA -1.015 55.068 56.100 -0.028 0.000 1.148 227 R CB 0.703 30.989 30.300 -0.023 0.000 1.181 227 R HN 0.209 nan 8.270 nan 0.000 0.571 228 D N 1.550 121.945 120.400 -0.008 0.000 2.343 228 D HA 0.036 4.684 4.640 0.013 0.000 0.255 228 D C 1.244 177.560 176.300 0.027 0.000 1.187 228 D CA 0.135 54.138 54.000 0.005 0.000 0.875 228 D CB 0.906 41.706 40.800 -0.000 0.000 1.136 228 D HN 0.369 nan 8.370 nan 0.000 0.469 229 L N 2.101 123.361 121.223 0.062 0.000 2.083 229 L HA -0.073 4.275 4.340 0.013 0.000 0.209 229 L C 0.791 177.810 176.870 0.249 0.000 1.083 229 L CA 0.941 55.878 54.840 0.162 0.000 0.752 229 L CB -0.137 42.097 42.059 0.291 0.000 0.899 229 L HN 0.348 nan 8.230 nan 0.000 0.433 230 I N 0.017 120.661 120.570 0.122 0.000 2.439 230 I HA 0.135 4.313 4.170 0.013 0.000 0.283 230 I C 0.774 176.872 176.117 -0.032 0.000 1.023 230 I CA 0.158 61.483 61.300 0.042 0.000 1.100 230 I CB 1.188 39.167 38.000 -0.034 0.000 1.238 230 I HN 0.040 nan 8.210 nan 0.000 0.445 231 T N 0.198 114.726 114.554 -0.043 0.000 2.980 231 T HA 0.255 4.613 4.350 0.013 0.000 0.252 231 T C 0.377 175.000 174.700 -0.129 0.000 0.962 231 T CA 0.152 62.210 62.100 -0.070 0.000 0.932 231 T CB 1.109 69.964 68.868 -0.022 0.000 1.188 231 T HN 0.418 nan 8.240 nan 0.000 0.500 232 D N -1.569 118.753 120.400 -0.131 0.000 2.664 232 D HA 0.334 4.982 4.640 0.013 0.000 0.292 232 D C -0.358 175.773 176.300 -0.283 0.000 1.214 232 D CA -0.821 53.057 54.000 -0.204 0.000 0.932 232 D CB 0.945 41.816 40.800 0.119 0.000 1.420 232 D HN 0.094 nan 8.370 nan 0.000 0.471 233 W N 0.599 121.862 121.300 -0.062 0.000 2.342 233 W HA -0.155 4.513 4.660 0.013 0.000 0.297 233 W C 1.912 178.271 176.519 -0.266 0.000 1.213 233 W CA 1.172 58.397 57.345 -0.200 0.000 1.251 233 W CB -0.176 29.113 29.460 -0.285 0.000 1.136 233 W HN 0.458 nan 8.180 nan 0.000 0.526 234 D N -0.510 119.777 120.400 -0.188 0.000 2.221 234 D HA -0.212 4.436 4.640 0.013 0.000 0.204 234 D C 1.260 177.551 176.300 -0.016 0.000 0.982 234 D CA 1.706 55.591 54.000 -0.191 0.000 0.857 234 D CB -0.983 39.688 40.800 -0.215 0.000 0.934 234 D HN 0.155 nan 8.370 nan 0.000 0.475 235 D N 0.140 120.557 120.400 0.027 0.000 2.194 235 D HA -0.047 4.601 4.640 0.013 0.000 0.204 235 D C 2.293 178.612 176.300 0.031 0.000 0.964 235 D CA 0.478 54.555 54.000 0.129 0.000 0.846 235 D CB 0.219 41.102 40.800 0.139 0.000 0.962 235 D HN 0.175 nan 8.370 nan 0.000 0.490 236 V N 1.857 121.747 119.914 -0.040 0.000 2.270 236 V HA -0.193 3.935 4.120 0.013 0.000 0.245 236 V C 2.539 178.605 176.094 -0.046 0.000 1.043 236 V CA 0.889 63.149 62.300 -0.067 0.000 1.014 236 V CB -0.200 31.649 31.823 0.044 0.000 0.645 236 V HN 0.145 nan 8.190 nan 0.000 0.447 237 I N -0.252 120.318 120.570 0.001 0.000 2.208 237 I HA -0.235 3.943 4.170 0.013 0.000 0.245 237 I C 2.425 178.535 176.117 -0.012 0.000 1.097 237 I CA 1.743 63.032 61.300 -0.019 0.000 1.363 237 I CB -1.107 36.872 38.000 -0.035 0.000 1.051 237 I HN 0.320 nan 8.210 nan 0.000 0.413 238 L N 1.165 122.409 121.223 0.034 0.000 2.046 238 L HA -0.101 4.247 4.340 0.013 0.000 0.208 238 L C 2.594 179.545 176.870 0.135 0.000 1.077 238 L CA 2.030 56.941 54.840 0.118 0.000 0.747 238 L CB -0.789 41.403 42.059 0.222 0.000 0.896 238 L HN 0.188 nan 8.230 nan 0.000 0.432 239 A N -0.467 122.318 122.820 -0.057 0.000 1.865 239 A HA -0.194 4.134 4.320 0.013 0.000 0.217 239 A C 2.250 179.713 177.584 -0.202 0.000 1.191 239 A CA 2.086 53.853 52.037 -0.451 0.000 0.623 239 A CB -0.952 17.524 19.000 -0.872 0.000 0.826 239 A HN 0.471 nan 8.150 nan 0.000 0.444 240 L N -0.708 120.412 121.223 -0.172 0.000 2.046 240 L HA -0.144 4.204 4.340 0.013 0.000 0.208 240 L C 2.879 179.687 176.870 -0.105 0.000 1.077 240 L CA 1.121 55.856 54.840 -0.176 0.000 0.747 240 L CB -1.067 40.886 42.059 -0.177 0.000 0.896 240 L HN 0.516 nan 8.230 nan 0.000 0.432 241 G N 0.274 109.045 108.800 -0.048 0.000 2.491 241 G HA2 -0.352 3.616 3.960 0.013 0.000 0.218 241 G HA3 -0.352 3.616 3.960 0.013 0.000 0.218 241 G C 1.796 176.703 174.900 0.011 0.000 1.180 241 G CA 1.286 46.380 45.100 -0.011 0.000 0.774 241 G HN 0.517 nan 8.290 nan 0.000 0.562 242 S N -0.228 115.501 115.700 0.049 0.000 2.383 242 S HA -0.153 4.325 4.470 0.013 0.000 0.229 242 S C 2.199 176.828 174.600 0.049 0.000 1.030 242 S CA 1.709 59.956 58.200 0.079 0.000 1.002 242 S CB -0.312 62.996 63.200 0.180 0.000 0.829 242 S HN 0.371 nan 8.310 nan 0.000 0.467 243 Q N 1.076 120.882 119.800 0.009 0.000 1.990 243 Q HA 0.010 4.358 4.340 0.013 0.000 0.200 243 Q C 2.643 178.640 176.000 -0.006 0.000 0.980 243 Q CA 1.580 57.382 55.803 -0.001 0.000 0.832 243 Q CB -1.076 27.619 28.738 -0.071 0.000 0.897 243 Q HN 0.541 nan 8.270 nan 0.000 0.427 244 V N 0.632 120.523 119.914 -0.038 0.000 2.282 244 V HA -0.324 3.804 4.120 0.013 0.000 0.249 244 V C 2.581 178.685 176.094 0.016 0.000 1.057 244 V CA 1.799 64.087 62.300 -0.020 0.000 1.032 244 V CB -0.809 30.997 31.823 -0.029 0.000 0.645 244 V HN 0.465 nan 8.190 nan 0.000 0.447 245 C N 0.141 119.455 119.300 0.023 0.000 2.413 245 C HA -0.206 4.262 4.460 0.013 0.000 0.276 245 C C 2.947 177.968 174.990 0.052 0.000 1.248 245 C CA 1.847 60.889 59.018 0.041 0.000 1.742 245 C CB -0.797 26.964 27.740 0.035 0.000 2.017 245 C HN 0.635 nan 8.230 nan 0.000 0.481 246 K N 0.894 121.323 120.400 0.047 0.000 2.063 246 K HA -0.031 4.297 4.320 0.013 0.000 0.208 246 K C 1.979 178.607 176.600 0.047 0.000 1.048 246 K CA 2.294 58.611 56.287 0.050 0.000 0.928 246 K CB -1.017 31.515 32.500 0.052 0.000 0.713 246 K HN 0.490 nan 8.250 nan 0.000 0.442 247 G N 1.188 110.013 108.800 0.042 0.000 2.480 247 G HA2 -0.256 3.712 3.960 0.013 0.000 0.216 247 G HA3 -0.256 3.712 3.960 0.013 0.000 0.216 247 G C 1.627 176.548 174.900 0.035 0.000 1.200 247 G CA 1.357 46.478 45.100 0.036 0.000 0.782 247 G HN 0.352 nan 8.290 nan 0.000 0.554 248 I N 0.402 121.003 120.570 0.051 0.000 2.113 248 I HA -0.279 3.899 4.170 0.013 0.000 0.242 248 I C 3.093 179.243 176.117 0.056 0.000 1.064 248 I CA 1.595 62.934 61.300 0.065 0.000 1.320 248 I CB -0.316 37.767 38.000 0.138 0.000 1.028 248 I HN 0.132 nan 8.210 nan 0.000 0.406 249 R N 0.573 121.125 120.500 0.087 0.000 2.091 249 R HA -0.181 4.167 4.340 0.013 0.000 0.238 249 R C 1.939 178.261 176.300 0.036 0.000 1.136 249 R CA 1.700 57.849 56.100 0.083 0.000 0.959 249 R CB -0.424 29.927 30.300 0.086 0.000 0.856 249 R HN 0.456 nan 8.270 nan 0.000 0.437 250 D N 0.078 120.495 120.400 0.028 0.000 2.144 250 D HA -0.079 4.569 4.640 0.013 0.000 0.200 250 D C 1.851 178.146 176.300 -0.009 0.000 0.978 250 D CA 1.133 55.142 54.000 0.014 0.000 0.833 250 D CB -0.081 40.730 40.800 0.018 0.000 0.961 250 D HN 0.090 nan 8.370 nan 0.000 0.470 251 S N 0.667 116.356 115.700 -0.019 0.000 2.383 251 S HA -0.121 4.357 4.470 0.013 0.000 0.229 251 S C 2.178 176.732 174.600 -0.077 0.000 1.030 251 S CA 0.594 58.767 58.200 -0.045 0.000 1.002 251 S CB -0.074 63.094 63.200 -0.053 0.000 0.829 251 S HN 0.300 nan 8.310 nan 0.000 0.467 252 I N 0.984 121.502 120.570 -0.087 0.000 2.233 252 I HA -0.114 4.064 4.170 0.013 0.000 0.243 252 I C 2.456 178.534 176.117 -0.065 0.000 1.093 252 I CA 1.030 62.269 61.300 -0.102 0.000 1.380 252 I CB -0.241 37.700 38.000 -0.098 0.000 1.067 252 I HN 0.155 nan 8.210 nan 0.000 0.413 253 K N 1.364 121.750 120.400 -0.023 0.000 2.209 253 K HA -0.201 4.127 4.320 0.013 0.000 0.204 253 K C 1.296 177.867 176.600 -0.049 0.000 1.048 253 K CA 1.761 58.038 56.287 -0.017 0.000 0.940 253 K CB -0.226 32.281 32.500 0.011 0.000 0.729 253 K HN 0.237 nan 8.250 nan 0.000 0.451 254 D N -0.614 119.756 120.400 -0.050 0.000 2.162 254 D HA 0.063 4.711 4.640 0.013 0.000 0.205 254 D C 1.735 177.991 176.300 -0.074 0.000 0.964 254 D CA 1.107 55.077 54.000 -0.051 0.000 0.847 254 D CB 0.127 40.906 40.800 -0.036 0.000 0.988 254 D HN 0.202 nan 8.370 nan 0.000 0.480 255 I N -0.156 120.360 120.570 -0.090 0.000 2.339 255 I HA -0.092 4.085 4.170 0.013 0.000 0.245 255 I C 1.750 177.778 176.117 -0.149 0.000 1.096 255 I CA 0.881 62.121 61.300 -0.101 0.000 1.408 255 I CB 0.041 37.983 38.000 -0.095 0.000 1.092 255 I HN -0.036 nan 8.210 nan 0.000 0.423 256 L N -0.218 120.875 121.223 -0.216 0.000 2.515 256 L HA 0.360 4.707 4.340 0.013 0.000 0.223 256 L C 1.345 177.873 176.870 -0.571 0.000 1.079 256 L CA 0.495 55.087 54.840 -0.412 0.000 0.857 256 L CB -0.105 41.668 42.059 -0.476 0.000 1.050 256 L HN 0.415 nan 8.230 nan 0.000 0.476 257 G N 0.206 108.808 108.800 -0.331 0.000 2.212 257 G HA2 -0.295 3.673 3.960 0.013 0.000 0.255 257 G HA3 -0.295 3.673 3.960 0.013 0.000 0.255 257 G C -0.260 174.574 174.900 -0.109 0.000 1.062 257 G CA -0.305 44.673 45.100 -0.204 0.000 0.815 257 G HN 0.351 nan 8.290 nan 0.000 0.497 258 Y N 0.699 121.035 120.300 0.059 0.000 2.341 258 Y HA 0.551 5.109 4.550 0.013 0.000 0.337 258 Y C 1.276 177.223 175.900 0.078 0.000 1.014 258 Y CA -0.553 57.607 58.100 0.100 0.000 1.111 258 Y CB 1.715 40.272 38.460 0.162 0.000 1.194 258 Y HN 0.305 nan 8.280 nan 0.000 0.462 259 T N -0.340 114.361 114.554 0.246 0.000 2.899 259 T HA 0.686 5.044 4.350 0.013 0.000 0.284 259 T C -0.018 174.756 174.700 0.123 0.000 1.004 259 T CA -0.470 61.710 62.100 0.133 0.000 1.043 259 T CB 1.578 70.490 68.868 0.074 0.000 1.013 259 T HN 0.726 nan 8.240 nan 0.000 0.518 260 T N -1.295 113.304 114.554 0.075 0.000 2.821 260 T HA 0.632 4.990 4.350 0.013 0.000 0.306 260 T C -0.818 173.899 174.700 0.028 0.000 1.313 260 T CA -0.986 61.151 62.100 0.062 0.000 1.012 260 T CB 1.510 70.435 68.868 0.094 0.000 1.298 260 T HN 0.628 nan 8.240 nan 0.000 0.502 261 S N 0.010 115.724 115.700 0.024 0.000 2.503 261 S HA 0.786 5.264 4.470 0.013 0.000 0.301 261 S C -0.740 173.879 174.600 0.032 0.000 1.087 261 S CA -0.717 57.497 58.200 0.024 0.000 1.042 261 S CB 1.212 64.428 63.200 0.026 0.000 1.043 261 S HN 1.049 nan 8.310 nan 0.000 0.489 262 C N 2.296 121.616 119.300 0.034 0.000 2.802 262 C HA 0.955 5.423 4.460 0.013 0.000 0.307 262 C C -0.033 174.969 174.990 0.019 0.000 1.222 262 C CA -0.166 58.862 59.018 0.018 0.000 1.580 262 C CB 0.823 28.571 27.740 0.014 0.000 2.119 262 C HN 0.981 nan 8.230 nan 0.000 0.479 263 G N 4.097 112.896 108.800 -0.002 0.000 2.739 263 G HA2 0.652 4.620 3.960 0.013 0.000 0.291 263 G HA3 0.652 4.620 3.960 0.013 0.000 0.291 263 G C -1.837 173.034 174.900 -0.048 0.000 1.478 263 G CA -0.280 44.799 45.100 -0.034 0.000 1.062 263 G HN 0.680 nan 8.290 nan 0.000 0.532 264 L N 1.889 123.072 121.223 -0.066 0.000 2.334 264 L HA 0.877 5.225 4.340 0.013 0.000 0.273 264 L C 0.597 177.410 176.870 -0.095 0.000 1.013 264 L CA -0.183 54.627 54.840 -0.050 0.000 0.816 264 L CB 2.058 44.110 42.059 -0.012 0.000 1.278 264 L HN 0.915 nan 8.230 nan 0.000 0.431 265 S N -1.026 114.634 115.700 -0.066 0.000 2.654 265 S HA 0.211 4.689 4.470 0.013 0.000 0.267 265 S C 0.004 174.580 174.600 -0.039 0.000 1.151 265 S CA -0.061 58.089 58.200 -0.082 0.000 0.873 265 S CB 0.443 63.560 63.200 -0.139 0.000 1.181 265 S HN 0.523 nan 8.310 nan 0.000 0.489 266 S N -0.368 115.312 115.700 -0.035 0.000 2.605 266 S HA 0.453 4.930 4.470 0.013 0.000 0.217 266 S C 0.227 174.818 174.600 -0.014 0.000 0.958 266 S CA 0.148 58.339 58.200 -0.016 0.000 0.919 266 S CB -0.551 62.648 63.200 -0.003 0.000 0.780 266 S HN 0.918 nan 8.310 nan 0.000 0.507 267 T N 1.112 115.651 114.554 -0.024 0.000 2.916 267 T HA 0.392 4.750 4.350 0.013 0.000 0.305 267 T C 0.294 174.981 174.700 -0.021 0.000 1.119 267 T CA -0.914 61.167 62.100 -0.031 0.000 1.008 267 T CB 2.221 71.062 68.868 -0.044 0.000 1.129 267 T HN -0.087 nan 8.240 nan 0.000 0.480 268 K N 1.123 121.494 120.400 -0.048 0.000 2.057 268 K HA -0.081 4.247 4.320 0.013 0.000 0.207 268 K C 1.766 178.387 176.600 0.035 0.000 1.049 268 K CA 1.042 57.331 56.287 0.005 0.000 0.931 268 K CB -0.022 32.266 32.500 -0.354 0.000 0.714 268 K HN 0.419 nan 8.250 nan 0.000 0.440 269 N N 0.736 119.391 118.700 -0.076 0.000 2.120 269 N HA -0.125 4.623 4.740 0.013 0.000 0.188 269 N C 1.916 177.356 175.510 -0.116 0.000 1.024 269 N CA 1.169 54.154 53.050 -0.109 0.000 0.852 269 N CB -0.130 38.270 38.487 -0.144 0.000 1.003 269 N HN -0.025 nan 8.380 nan 0.000 0.424 270 V N 0.933 120.784 119.914 -0.104 0.000 2.453 270 V HA -0.174 3.954 4.120 0.013 0.000 0.247 270 V C 2.596 178.622 176.094 -0.115 0.000 1.048 270 V CA 0.940 63.179 62.300 -0.102 0.000 1.049 270 V CB -0.652 31.100 31.823 -0.117 0.000 0.672 270 V HN 0.327 nan 8.190 nan 0.000 0.457 271 C N 0.053 119.305 119.300 -0.080 0.000 2.432 271 C HA -0.165 4.303 4.460 0.013 0.000 0.277 271 C C 2.857 177.759 174.990 -0.147 0.000 1.249 271 C CA 1.436 60.411 59.018 -0.072 0.000 1.725 271 C CB -0.767 26.998 27.740 0.041 0.000 2.028 271 C HN 0.558 nan 8.230 nan 0.000 0.477 272 K N 0.928 121.196 120.400 -0.220 0.000 2.074 272 K HA -0.130 4.198 4.320 0.013 0.000 0.209 272 K C 1.727 178.191 176.600 -0.227 0.000 1.048 272 K CA 1.660 57.662 56.287 -0.474 0.000 0.926 272 K CB -0.518 31.766 32.500 -0.360 0.000 0.713 272 K HN 0.503 nan 8.250 nan 0.000 0.444 273 L N -0.684 120.494 121.223 -0.075 0.000 2.072 273 L HA -0.030 4.317 4.340 0.013 0.000 0.205 273 L C 2.459 179.483 176.870 0.256 0.000 1.079 273 L CA 1.053 55.931 54.840 0.064 0.000 0.752 273 L CB -0.624 41.351 42.059 -0.139 0.000 0.906 273 L HN 0.243 nan 8.230 nan 0.000 0.436 274 A N 0.469 123.371 122.820 0.137 0.000 1.902 274 A HA -0.217 4.111 4.320 0.013 0.000 0.217 274 A C 2.531 180.196 177.584 0.134 0.000 1.181 274 A CA 1.968 54.058 52.037 0.088 0.000 0.623 274 A CB -0.714 18.139 19.000 -0.245 0.000 0.818 274 A HN 0.512 nan 8.150 nan 0.000 0.443 275 S N -0.265 115.463 115.700 0.047 0.000 2.419 275 S HA -0.132 4.346 4.470 0.013 0.000 0.233 275 S C 1.647 176.312 174.600 0.108 0.000 1.016 275 S CA 1.365 59.604 58.200 0.064 0.000 0.974 275 S CB -0.456 62.779 63.200 0.058 0.000 0.786 275 S HN 0.543 nan 8.310 nan 0.000 0.492 276 N N -0.086 118.697 118.700 0.138 0.000 2.392 276 N HA 0.080 4.828 4.740 0.013 0.000 0.177 276 N C 1.150 176.793 175.510 0.221 0.000 1.066 276 N CA 0.278 53.423 53.050 0.159 0.000 0.895 276 N CB -0.341 38.235 38.487 0.148 0.000 0.988 276 N HN 0.536 nan 8.380 nan 0.000 0.457 277 Y N 1.254 121.667 120.300 0.188 0.000 2.151 277 Y HA -0.119 4.439 4.550 0.014 0.000 0.284 277 Y C 0.816 176.793 175.900 0.130 0.000 1.166 277 Y CA 1.550 59.772 58.100 0.203 0.000 1.163 277 Y CB 0.213 38.863 38.460 0.316 0.000 0.974 277 Y HN -0.161 nan 8.280 nan 0.000 0.511 278 K N 0.847 121.343 120.400 0.159 0.000 2.443 278 K HA 0.430 4.758 4.320 0.013 0.000 0.252 278 K C -1.607 175.007 176.600 0.024 0.000 0.933 278 K CA -0.678 55.634 56.287 0.043 0.000 0.792 278 K CB 1.370 33.936 32.500 0.111 0.000 1.185 278 K HN -0.057 nan 8.250 nan 0.000 0.425 279 K N 3.447 123.829 120.400 -0.030 0.000 2.532 279 K HA 0.469 4.797 4.320 0.013 0.000 0.265 279 K C -2.636 173.784 176.600 -0.299 0.000 0.948 279 K CA -1.652 54.544 56.287 -0.152 0.000 0.842 279 K CB 2.193 34.659 32.500 -0.057 0.000 1.392 279 K HN 0.477 nan 8.250 nan 0.000 0.436 280 P HA 0.184 nan 4.420 nan 0.000 0.304 280 P C -0.797 176.353 177.300 -0.251 0.000 1.310 280 P CA -0.254 62.471 63.100 -0.624 0.000 0.796 280 P CB 0.391 31.483 31.700 -1.014 0.000 1.297 281 D N -1.685 118.621 120.400 -0.157 0.000 2.755 281 D HA -0.112 4.536 4.640 0.013 0.000 0.227 281 D C -0.756 175.528 176.300 -0.027 0.000 1.211 281 D CA 1.074 55.040 54.000 -0.057 0.000 0.663 281 D CB -1.207 39.569 40.800 -0.039 0.000 0.983 281 D HN 0.657 nan 8.370 nan 0.000 0.407 282 A N 1.663 124.476 122.820 -0.012 0.000 2.475 282 A HA 0.830 5.158 4.320 0.013 0.000 0.281 282 A C -0.680 176.929 177.584 0.041 0.000 1.263 282 A CA -0.556 51.494 52.037 0.022 0.000 0.776 282 A CB 1.702 20.721 19.000 0.032 0.000 1.347 282 A HN 0.272 nan 8.150 nan 0.000 0.443 283 Q N 0.377 120.212 119.800 0.059 0.000 2.759 283 Q HA 0.342 4.689 4.340 0.013 0.000 0.225 283 Q C -1.558 174.477 176.000 0.058 0.000 0.823 283 Q CA -0.159 55.676 55.803 0.054 0.000 0.828 283 Q CB 1.456 30.223 28.738 0.049 0.000 1.425 283 Q HN 0.740 nan 8.270 nan 0.000 0.449 284 T N 4.166 118.755 114.554 0.059 0.000 2.817 284 T HA 0.482 4.840 4.350 0.013 0.000 0.293 284 T C 0.037 174.691 174.700 -0.077 0.000 0.964 284 T CA 0.013 62.131 62.100 0.030 0.000 1.085 284 T CB 0.316 69.231 68.868 0.077 0.000 0.921 284 T HN 0.416 nan 8.240 nan 0.000 0.502 285 I N 3.236 123.741 120.570 -0.109 0.000 2.382 285 I HA 0.366 4.544 4.170 0.013 0.000 0.286 285 I C -0.532 175.433 176.117 -0.253 0.000 1.002 285 I CA -0.947 60.253 61.300 -0.167 0.000 1.135 285 I CB 1.725 39.632 38.000 -0.154 0.000 1.288 285 I HN 0.257 nan 8.210 nan 0.000 0.448 286 V N 7.139 126.864 119.914 -0.314 0.000 2.313 286 V HA 0.280 4.408 4.120 0.013 0.000 0.278 286 V C 0.336 176.307 176.094 -0.205 0.000 1.017 286 V CA -0.896 61.193 62.300 -0.352 0.000 0.823 286 V CB 0.942 32.375 31.823 -0.650 0.000 1.010 286 V HN 0.642 nan 8.190 nan 0.000 0.443 287 K N 3.003 123.312 120.400 -0.152 0.000 2.219 287 K HA 0.233 4.561 4.320 0.013 0.000 0.258 287 K C 0.924 177.505 176.600 -0.032 0.000 1.008 287 K CA -0.254 55.984 56.287 -0.082 0.000 0.928 287 K CB 1.041 33.492 32.500 -0.082 0.000 0.983 287 K HN 0.546 nan 8.250 nan 0.000 0.484 288 N N 1.093 119.800 118.700 0.012 0.000 2.223 288 N HA -0.151 4.597 4.740 0.013 0.000 0.185 288 N C 0.340 175.876 175.510 0.044 0.000 1.016 288 N CA 0.747 53.820 53.050 0.038 0.000 0.863 288 N CB 0.098 38.639 38.487 0.091 0.000 0.983 288 N HN 0.456 nan 8.380 nan 0.000 0.429 289 D N -0.301 120.124 120.400 0.043 0.000 2.336 289 D HA 0.066 4.714 4.640 0.013 0.000 0.229 289 D C 0.444 176.771 176.300 0.045 0.000 1.061 289 D CA 0.466 54.490 54.000 0.040 0.000 0.875 289 D CB 0.131 40.951 40.800 0.034 0.000 0.904 289 D HN 0.365 nan 8.370 nan 0.000 0.525 290 C N -0.170 119.163 119.300 0.054 0.000 3.525 290 C HA 0.259 4.727 4.460 0.013 0.000 0.289 290 C C 2.391 177.476 174.990 0.159 0.000 1.496 290 C CA -0.513 58.573 59.018 0.113 0.000 1.804 290 C CB -0.548 27.265 27.740 0.121 0.000 2.708 290 C HN 0.299 nan 8.230 nan 0.000 0.642 291 L N 0.711 121.990 121.223 0.094 0.000 1.989 291 L HA -0.197 4.151 4.340 0.013 0.000 0.211 291 L C 2.481 179.452 176.870 0.168 0.000 1.071 291 L CA 1.852 56.754 54.840 0.104 0.000 0.749 291 L CB -0.500 41.591 42.059 0.054 0.000 0.890 291 L HN 0.381 nan 8.230 nan 0.000 0.431 292 L N -0.687 120.612 121.223 0.127 0.000 2.046 292 L HA -0.220 4.128 4.340 0.013 0.000 0.208 292 L C 2.302 179.272 176.870 0.167 0.000 1.077 292 L CA 1.050 55.963 54.840 0.122 0.000 0.747 292 L CB -0.840 41.266 42.059 0.077 0.000 0.896 292 L HN 0.325 nan 8.230 nan 0.000 0.432 293 D N -0.038 120.487 120.400 0.209 0.000 2.149 293 D HA -0.225 4.423 4.640 0.013 0.000 0.198 293 D C 1.912 178.478 176.300 0.443 0.000 0.990 293 D CA 1.327 55.498 54.000 0.285 0.000 0.839 293 D CB -0.234 40.737 40.800 0.285 0.000 0.948 293 D HN 0.232 nan 8.370 nan 0.000 0.460 294 F N 1.026 121.106 119.950 0.216 0.000 2.098 294 F HA -0.095 4.440 4.527 0.013 0.000 0.294 294 F C 1.973 177.808 175.800 0.059 0.000 1.107 294 F CA 0.668 58.579 58.000 -0.147 0.000 1.234 294 F CB -0.250 38.508 39.000 -0.404 0.000 1.002 294 F HN -0.171 nan 8.300 nan 0.000 0.472 295 L N 0.230 121.514 121.223 0.102 0.000 2.353 295 L HA -0.142 4.205 4.340 0.013 0.000 0.220 295 L C 1.045 177.991 176.870 0.127 0.000 1.133 295 L CA 1.491 56.379 54.840 0.081 0.000 0.798 295 L CB -0.990 41.155 42.059 0.143 0.000 0.922 295 L HN 0.153 nan 8.230 nan 0.000 0.445 296 D N -2.637 117.830 120.400 0.111 0.000 2.440 296 D HA 0.053 4.700 4.640 0.013 0.000 0.216 296 D C 2.020 178.366 176.300 0.076 0.000 1.150 296 D CA 0.456 54.507 54.000 0.086 0.000 0.832 296 D CB -0.029 40.821 40.800 0.082 0.000 0.992 296 D HN 0.407 nan 8.370 nan 0.000 0.502 297 C N -0.311 119.033 119.300 0.073 0.000 2.411 297 C HA 0.218 4.686 4.460 0.013 0.000 0.279 297 C C 1.874 176.866 174.990 0.004 0.000 1.288 297 C CA 0.823 59.900 59.018 0.099 0.000 1.764 297 C CB -0.851 26.961 27.740 0.121 0.000 1.974 297 C HN 0.415 nan 8.230 nan 0.000 0.498 298 G N -0.219 108.529 108.800 -0.086 0.000 2.164 298 G HA2 -0.129 3.839 3.960 0.013 0.000 0.154 298 G HA3 -0.129 3.839 3.960 0.013 0.000 0.154 298 G C 0.553 175.324 174.900 -0.216 0.000 1.014 298 G CA 0.254 45.291 45.100 -0.105 0.000 0.683 298 G HN 0.567 nan 8.290 nan 0.000 0.500 299 K N -0.725 119.401 120.400 -0.456 0.000 2.373 299 K HA 0.405 4.733 4.320 0.013 0.000 0.200 299 K C 0.034 176.187 176.600 -0.745 0.000 1.054 299 K CA 0.064 55.963 56.287 -0.646 0.000 1.065 299 K CB 0.565 32.553 32.500 -0.854 0.000 0.886 299 K HN 0.352 nan 8.250 nan 0.000 0.546 300 F N 0.949 120.816 119.950 -0.139 0.000 2.575 300 F HA 0.436 4.971 4.527 0.013 0.000 0.330 300 F C 0.411 176.092 175.800 -0.197 0.000 1.056 300 F CA -1.123 56.775 58.000 -0.169 0.000 0.964 300 F CB 1.477 40.354 39.000 -0.205 0.000 1.258 300 F HN -0.276 nan 8.300 nan 0.000 0.484 301 E N 0.332 120.495 120.200 -0.061 0.000 2.445 301 E HA 0.230 4.588 4.350 0.013 0.000 0.279 301 E C 0.568 176.938 176.600 -0.383 0.000 1.018 301 E CA -0.627 55.672 56.400 -0.169 0.000 0.816 301 E CB 2.223 31.873 29.700 -0.084 0.000 1.356 301 E HN 0.719 nan 8.360 nan 0.000 0.462 302 I N 0.445 120.823 120.570 -0.320 0.000 2.335 302 I HA -0.255 3.922 4.170 0.013 0.000 0.251 302 I C 1.680 177.676 176.117 -0.202 0.000 1.129 302 I CA 1.844 62.942 61.300 -0.338 0.000 1.402 302 I CB 0.196 38.120 38.000 -0.126 0.000 1.069 302 I HN 0.458 nan 8.210 nan 0.000 0.424 303 T N -1.309 113.174 114.554 -0.119 0.000 3.160 303 T HA -0.039 4.319 4.350 0.013 0.000 0.257 303 T C 1.706 176.402 174.700 -0.007 0.000 1.147 303 T CA 1.191 63.267 62.100 -0.040 0.000 1.064 303 T CB -0.205 68.650 68.868 -0.021 0.000 0.949 303 T HN 0.384 nan 8.240 nan 0.000 0.526 304 S N -0.545 115.124 115.700 -0.053 0.000 2.524 304 S HA 0.380 4.858 4.470 0.013 0.000 0.216 304 S C 0.472 175.198 174.600 0.209 0.000 0.987 304 S CA -0.501 57.738 58.200 0.066 0.000 0.909 304 S CB -0.195 63.066 63.200 0.102 0.000 0.781 304 S HN 0.564 nan 8.310 nan 0.000 0.521 305 F N 0.574 120.585 119.950 0.103 0.000 2.239 305 F HA 0.208 4.743 4.527 0.013 0.000 0.288 305 F C 0.855 176.793 175.800 0.231 0.000 1.225 305 F CA -1.228 56.847 58.000 0.125 0.000 1.162 305 F CB 0.182 39.230 39.000 0.080 0.000 1.484 305 F HN 0.217 nan 8.300 nan 0.000 0.512 306 W N 1.467 122.898 121.300 0.220 0.000 2.261 306 W HA 0.125 4.792 4.660 0.013 0.000 0.323 306 W C 0.548 177.128 176.519 0.102 0.000 1.243 306 W CA 0.193 57.610 57.345 0.120 0.000 1.210 306 W CB 0.904 30.413 29.460 0.081 0.000 1.149 306 W HN 0.743 nan 8.180 nan 0.000 0.562 307 T N 1.555 115.757 114.554 -0.586 0.000 5.060 307 T HA -0.315 4.043 4.350 0.013 0.000 0.309 307 T C -0.086 174.504 174.700 -0.183 0.000 1.248 307 T CA 1.482 63.289 62.100 -0.488 0.000 2.322 307 T CB -1.975 66.645 68.868 -0.413 0.000 1.982 307 T HN 0.348 nan 8.240 nan 0.000 0.955 308 L N -0.144 121.037 121.223 -0.069 0.000 3.184 308 L HA 0.606 4.954 4.340 0.013 0.000 0.283 308 L C 2.058 178.919 176.870 -0.015 0.000 1.218 308 L CA 0.657 55.486 54.840 -0.018 0.000 1.028 308 L CB 0.482 42.572 42.059 0.051 0.000 1.400 308 L HN 0.455 nan 8.230 nan 0.000 0.591 309 G N -0.897 107.885 108.800 -0.030 0.000 3.088 309 G HA2 0.354 4.322 3.960 0.013 0.000 0.212 309 G HA3 0.354 4.322 3.960 0.013 0.000 0.212 309 G C 0.721 175.602 174.900 -0.032 0.000 1.173 309 G CA 0.595 45.687 45.100 -0.013 0.000 0.779 309 G HN 0.405 nan 8.290 nan 0.000 0.540 310 G N -0.342 108.429 108.800 -0.049 0.000 3.135 310 G HA2 0.365 4.333 3.960 0.013 0.000 0.159 310 G HA3 0.365 4.333 3.960 0.013 0.000 0.159 310 G C 1.366 176.243 174.900 -0.039 0.000 1.244 310 G CA 0.472 45.544 45.100 -0.047 0.000 0.965 310 G HN 0.407 nan 8.290 nan 0.000 0.599 311 V N -1.191 118.699 119.914 -0.039 0.000 2.407 311 V HA -0.087 4.040 4.120 0.013 0.000 0.248 311 V C 2.645 178.716 176.094 -0.040 0.000 1.055 311 V CA 1.898 64.178 62.300 -0.034 0.000 1.049 311 V CB -0.959 30.845 31.823 -0.031 0.000 0.662 311 V HN 0.383 nan 8.190 nan 0.000 0.455 312 L N 2.464 123.659 121.223 -0.047 0.000 2.187 312 L HA 0.096 4.444 4.340 0.013 0.000 0.213 312 L C 2.258 179.101 176.870 -0.044 0.000 1.100 312 L CA 2.197 57.007 54.840 -0.050 0.000 0.765 312 L CB -1.276 40.749 42.059 -0.055 0.000 0.904 312 L HN 0.351 nan 8.230 nan 0.000 0.437 313 G N -0.932 107.846 108.800 -0.037 0.000 2.425 313 G HA2 -0.198 3.770 3.960 0.013 0.000 0.213 313 G HA3 -0.198 3.770 3.960 0.013 0.000 0.213 313 G C 1.586 176.473 174.900 -0.022 0.000 1.201 313 G CA 0.416 45.500 45.100 -0.026 0.000 0.799 313 G HN 0.384 nan 8.290 nan 0.000 0.534 314 K N 0.348 120.737 120.400 -0.018 0.000 2.360 314 K HA -0.073 4.255 4.320 0.013 0.000 0.201 314 K C 2.185 178.776 176.600 -0.015 0.000 1.046 314 K CA 1.082 57.366 56.287 -0.006 0.000 0.940 314 K CB 0.037 32.532 32.500 -0.007 0.000 0.748 314 K HN 0.511 nan 8.250 nan 0.000 0.465 315 E N 1.104 121.283 120.200 -0.036 0.000 2.042 315 E HA -0.076 4.282 4.350 0.013 0.000 0.189 315 E C 1.890 178.452 176.600 -0.063 0.000 0.974 315 E CA 0.308 56.672 56.400 -0.060 0.000 0.806 315 E CB 0.081 29.729 29.700 -0.086 0.000 0.769 315 E HN 0.166 nan 8.360 nan 0.000 0.451 316 L N 1.161 122.351 121.223 -0.055 0.000 2.263 316 L HA -0.224 4.123 4.340 0.013 0.000 0.216 316 L C 2.354 179.209 176.870 -0.025 0.000 1.111 316 L CA 0.834 55.648 54.840 -0.043 0.000 0.773 316 L CB -0.383 41.655 42.059 -0.034 0.000 0.906 316 L HN 0.311 nan 8.230 nan 0.000 0.439 317 I N -0.356 120.197 120.570 -0.027 0.000 2.206 317 I HA -0.249 3.929 4.170 0.013 0.000 0.239 317 I C 2.109 178.206 176.117 -0.034 0.000 1.078 317 I CA 1.461 62.739 61.300 -0.038 0.000 1.367 317 I CB -0.341 37.649 38.000 -0.017 0.000 1.078 317 I HN 0.170 nan 8.210 nan 0.000 0.413 318 D N 0.357 120.748 120.400 -0.015 0.000 2.350 318 D HA -0.108 4.540 4.640 0.013 0.000 0.216 318 D C 1.856 178.147 176.300 -0.015 0.000 0.968 318 D CA 0.706 54.701 54.000 -0.008 0.000 0.894 318 D CB 0.344 41.143 40.800 -0.003 0.000 0.909 318 D HN 0.071 nan 8.370 nan 0.000 0.520 319 V N -0.136 119.763 119.914 -0.025 0.000 2.391 319 V HA -0.029 4.099 4.120 0.013 0.000 0.237 319 V C 2.237 178.379 176.094 0.079 0.000 1.046 319 V CA 0.682 62.967 62.300 -0.025 0.000 1.053 319 V CB -0.408 31.363 31.823 -0.087 0.000 0.704 319 V HN 0.191 nan 8.190 nan 0.000 0.475 320 L N 0.337 121.634 121.223 0.125 0.000 2.633 320 L HA -0.004 4.344 4.340 0.013 0.000 0.235 320 L C 0.187 177.206 176.870 0.249 0.000 1.163 320 L CA 0.496 55.521 54.840 0.308 0.000 0.859 320 L CB -1.022 41.176 42.059 0.233 0.000 0.973 320 L HN 0.459 nan 8.230 nan 0.000 0.451 321 D N 0.469 120.934 120.400 0.109 0.000 2.697 321 D HA -0.173 4.475 4.640 0.013 0.000 0.238 321 D C -0.357 175.869 176.300 -0.123 0.000 1.152 321 D CA 0.714 54.727 54.000 0.021 0.000 0.666 321 D CB -1.052 39.805 40.800 0.096 0.000 1.037 321 D HN 0.213 nan 8.370 nan 0.000 0.423 322 L N 0.088 121.202 121.223 -0.181 0.000 2.379 322 L HA 0.558 4.906 4.340 0.013 0.000 0.269 322 L C -1.095 175.532 176.870 -0.404 0.000 1.084 322 L CA -1.766 52.866 54.840 -0.347 0.000 0.802 322 L CB 0.471 42.400 42.059 -0.218 0.000 1.175 322 L HN -0.028 nan 8.230 nan 0.000 0.448 323 P HA 0.086 nan 4.420 nan 0.000 0.297 323 P C -0.480 176.536 177.300 -0.472 0.000 1.303 323 P CA -0.180 62.692 63.100 -0.381 0.000 0.753 323 P CB 0.718 32.323 31.700 -0.158 0.000 1.281 324 H N -1.337 117.711 119.070 -0.036 0.000 2.486 324 H HA 0.427 4.991 4.556 0.014 0.000 0.284 324 H C -0.156 175.154 175.328 -0.030 0.000 1.103 324 H CA 0.073 56.100 56.048 -0.035 0.000 1.089 324 H CB 0.628 30.372 29.762 -0.030 0.000 1.603 324 H HN 0.469 nan 8.280 nan 0.000 0.557 325 E N 0.563 120.783 120.200 0.033 0.000 2.388 325 E HA 0.104 4.462 4.350 0.013 0.000 0.289 325 E C -0.778 175.831 176.600 0.014 0.000 0.944 325 E CA -0.770 55.643 56.400 0.022 0.000 0.792 325 E CB 1.604 31.320 29.700 0.027 0.000 1.239 325 E HN 0.079 nan 8.360 nan 0.000 0.412 326 N N 0.737 119.442 118.700 0.008 0.000 2.725 326 N HA -0.218 4.530 4.740 0.013 0.000 0.251 326 N C 0.652 176.190 175.510 0.045 0.000 1.031 326 N CA 1.252 54.316 53.050 0.022 0.000 0.720 326 N CB -1.107 37.398 38.487 0.029 0.000 0.930 326 N HN 0.509 nan 8.380 nan 0.000 0.543 327 S N -1.394 114.312 115.700 0.010 0.000 2.414 327 S HA 0.063 4.541 4.470 0.013 0.000 0.227 327 S C 1.645 176.272 174.600 0.045 0.000 1.022 327 S CA 0.532 58.736 58.200 0.007 0.000 0.958 327 S CB 0.034 63.197 63.200 -0.062 0.000 0.797 327 S HN 0.476 nan 8.310 nan 0.000 0.493 328 I N 1.804 122.375 120.570 0.002 0.000 2.315 328 I HA -0.093 4.085 4.170 0.013 0.000 0.248 328 I C 2.724 178.888 176.117 0.079 0.000 1.117 328 I CA 1.363 62.672 61.300 0.016 0.000 1.404 328 I CB -0.281 37.698 38.000 -0.035 0.000 1.071 328 I HN 0.317 nan 8.210 nan 0.000 0.419 329 K N 0.067 120.509 120.400 0.069 0.000 2.211 329 K HA -0.221 4.107 4.320 0.013 0.000 0.203 329 K C 2.325 178.959 176.600 0.057 0.000 1.050 329 K CA 1.031 57.350 56.287 0.054 0.000 0.945 329 K CB -0.076 32.444 32.500 0.033 0.000 0.732 329 K HN 0.340 nan 8.250 nan 0.000 0.451 330 H N 1.146 120.217 119.070 0.001 0.000 2.268 330 H HA -0.029 4.535 4.556 0.013 0.000 0.304 330 H C 1.977 177.325 175.328 0.033 0.000 1.064 330 H CA 1.883 57.921 56.048 -0.018 0.000 1.316 330 H CB -0.190 29.555 29.762 -0.028 0.000 1.386 330 H HN 0.148 nan 8.280 nan 0.000 0.496 331 I N 0.673 121.472 120.570 0.381 0.000 2.381 331 I HA -0.302 3.876 4.170 0.013 0.000 0.255 331 I C 2.918 179.309 176.117 0.457 0.000 1.140 331 I CA 1.206 62.819 61.300 0.521 0.000 1.404 331 I CB -0.297 37.904 38.000 0.335 0.000 1.075 331 I HN 0.216 nan 8.210 nan 0.000 0.433 332 R N 1.088 121.719 120.500 0.218 0.000 2.075 332 R HA -0.115 4.233 4.340 0.013 0.000 0.226 332 R C 1.998 178.351 176.300 0.089 0.000 1.114 332 R CA 1.267 57.438 56.100 0.120 0.000 0.972 332 R CB 0.043 30.360 30.300 0.029 0.000 0.869 332 R HN 0.391 nan 8.270 nan 0.000 0.437 333 E N -0.838 119.352 120.200 -0.015 0.000 2.285 333 E HA -0.043 4.315 4.350 0.013 0.000 0.194 333 E C 1.349 177.808 176.600 -0.234 0.000 0.997 333 E CA 1.152 57.483 56.400 -0.116 0.000 0.845 333 E CB 0.304 29.893 29.700 -0.184 0.000 0.782 333 E HN 0.288 nan 8.360 nan 0.000 0.491 334 T N -0.013 114.310 114.554 -0.386 0.000 3.085 334 T HA -0.054 4.304 4.350 0.013 0.000 0.263 334 T C 0.109 174.201 174.700 -1.015 0.000 1.127 334 T CA 0.596 62.166 62.100 -0.883 0.000 1.103 334 T CB 0.050 68.009 68.868 -1.515 0.000 0.921 334 T HN 0.248 nan 8.240 nan 0.000 0.510 335 W N 1.795 123.104 121.300 0.014 0.000 1.375 335 W HA 0.258 4.925 4.660 0.013 0.000 0.310 335 W C -2.711 173.928 176.519 0.200 0.000 0.887 335 W CA -1.793 55.597 57.345 0.074 0.000 1.672 335 W CB 0.303 29.820 29.460 0.095 0.000 1.824 335 W HN 0.027 nan 8.180 nan 0.000 0.448 336 P HA 0.058 nan 4.420 nan 0.000 0.253 336 P C 0.304 177.749 177.300 0.242 0.000 1.508 336 P CA 0.655 63.893 63.100 0.230 0.000 0.883 336 P CB 0.544 32.295 31.700 0.085 0.000 1.519 337 D N 0.316 120.872 120.400 0.260 0.000 3.105 337 D HA 0.082 4.730 4.640 0.013 0.000 0.291 337 D C 0.838 177.184 176.300 0.077 0.000 1.218 337 D CA 0.875 54.965 54.000 0.148 0.000 1.029 337 D CB 0.157 41.009 40.800 0.086 0.000 1.207 337 D HN 0.416 nan 8.370 nan 0.000 0.437 338 N N -1.860 116.758 118.700 -0.137 0.000 3.348 338 N HA 0.359 5.107 4.740 0.013 0.000 0.233 338 N C 0.231 175.222 175.510 -0.865 0.000 1.440 338 N CA -0.237 52.439 53.050 -0.623 0.000 0.887 338 N CB 1.516 39.833 38.487 -0.282 0.000 1.410 338 N HN -0.087 nan 8.380 nan 0.000 0.502 339 A N 0.388 122.556 122.820 -1.087 0.000 1.986 339 A HA -0.079 4.249 4.320 0.013 0.000 0.220 339 A C 2.079 179.472 177.584 -0.317 0.000 1.171 339 A CA 2.358 54.015 52.037 -0.632 0.000 0.640 339 A CB -1.597 17.180 19.000 -0.371 0.000 0.811 339 A HN 0.822 nan 8.150 nan 0.000 0.451 340 G N -0.906 107.752 108.800 -0.237 0.000 2.469 340 G HA2 -0.291 3.677 3.960 0.013 0.000 0.219 340 G HA3 -0.291 3.677 3.960 0.013 0.000 0.219 340 G C 1.511 176.375 174.900 -0.061 0.000 1.150 340 G CA 1.116 46.147 45.100 -0.115 0.000 0.763 340 G HN 0.533 nan 8.290 nan 0.000 0.561 341 Q N 0.064 119.844 119.800 -0.034 0.000 1.985 341 Q HA -0.123 4.225 4.340 0.013 0.000 0.207 341 Q C 2.642 178.674 176.000 0.054 0.000 0.996 341 Q CA 1.332 57.219 55.803 0.139 0.000 0.851 341 Q CB -0.973 27.962 28.738 0.328 0.000 0.921 341 Q HN 0.545 nan 8.270 nan 0.000 0.418 342 L N 0.866 121.865 121.223 -0.373 0.000 2.201 342 L HA -0.151 4.196 4.340 0.013 0.000 0.212 342 L C 2.566 179.262 176.870 -0.291 0.000 1.105 342 L CA 1.115 55.440 54.840 -0.859 0.000 0.775 342 L CB -0.147 41.213 42.059 -1.165 0.000 0.913 342 L HN 0.195 nan 8.230 nan 0.000 0.440 343 K N 0.274 120.575 120.400 -0.166 0.000 1.973 343 K HA -0.238 4.090 4.320 0.013 0.000 0.212 343 K C 1.754 178.350 176.600 -0.007 0.000 1.047 343 K CA 2.091 58.329 56.287 -0.081 0.000 0.937 343 K CB -0.198 32.260 32.500 -0.071 0.000 0.721 343 K HN 0.406 nan 8.250 nan 0.000 0.440 344 E N -0.483 119.737 120.200 0.035 0.000 2.401 344 E HA -0.178 4.180 4.350 0.013 0.000 0.199 344 E C 1.647 178.323 176.600 0.126 0.000 1.023 344 E CA 0.589 57.030 56.400 0.069 0.000 0.859 344 E CB -0.112 29.637 29.700 0.081 0.000 0.780 344 E HN 0.324 nan 8.360 nan 0.000 0.523 345 F N 0.730 120.688 119.950 0.013 0.000 2.234 345 F HA -0.019 4.516 4.527 0.013 0.000 0.296 345 F C 1.711 177.526 175.800 0.026 0.000 1.089 345 F CA 0.867 58.912 58.000 0.075 0.000 1.343 345 F CB 0.127 39.230 39.000 0.170 0.000 1.040 345 F HN -0.088 nan 8.300 nan 0.000 0.498 346 L N -0.417 120.822 121.223 0.027 0.000 2.068 346 L HA -0.161 4.187 4.340 0.013 0.000 0.204 346 L C 2.092 178.929 176.870 -0.056 0.000 1.076 346 L CA 1.189 55.998 54.840 -0.051 0.000 0.753 346 L CB -0.771 41.269 42.059 -0.032 0.000 0.910 346 L HN 0.011 nan 8.230 nan 0.000 0.439 347 D N 0.417 120.802 120.400 -0.026 0.000 2.221 347 D HA -0.177 4.471 4.640 0.013 0.000 0.204 347 D C 2.007 178.289 176.300 -0.030 0.000 0.982 347 D CA 1.573 55.564 54.000 -0.015 0.000 0.857 347 D CB 0.232 41.030 40.800 -0.004 0.000 0.934 347 D HN 0.360 nan 8.370 nan 0.000 0.475 348 A N 0.280 123.060 122.820 -0.067 0.000 2.081 348 A HA -0.037 4.291 4.320 0.013 0.000 0.214 348 A C 2.032 179.536 177.584 -0.132 0.000 1.158 348 A CA 0.662 52.646 52.037 -0.088 0.000 0.724 348 A CB 0.067 19.013 19.000 -0.089 0.000 0.826 348 A HN -0.036 nan 8.150 nan 0.000 0.463 349 K N 0.154 120.437 120.400 -0.196 0.000 2.400 349 K HA 0.033 4.361 4.320 0.013 0.000 0.194 349 K C 1.285 177.899 176.600 0.022 0.000 1.033 349 K CA 1.243 57.426 56.287 -0.175 0.000 1.021 349 K CB -0.057 32.258 32.500 -0.309 0.000 0.808 349 K HN 0.386 nan 8.250 nan 0.000 0.505 350 V N -2.712 117.242 119.914 0.067 0.000 3.644 350 V HA 0.256 4.384 4.120 0.013 0.000 0.267 350 V C 0.252 176.381 176.094 0.058 0.000 1.277 350 V CA 0.078 62.514 62.300 0.226 0.000 1.096 350 V CB -0.256 31.684 31.823 0.196 0.000 0.828 350 V HN 0.029 nan 8.190 nan 0.000 0.446 351 K N 2.812 123.216 120.400 0.006 0.000 3.000 351 K HA 0.448 4.776 4.320 0.013 0.000 0.239 351 K C 0.012 176.593 176.600 -0.033 0.000 1.269 351 K CA -0.094 56.175 56.287 -0.030 0.000 1.220 351 K CB 0.140 32.625 32.500 -0.026 0.000 1.645 351 K HN 0.862 nan 8.250 nan 0.000 0.423 352 Q N -1.946 117.833 119.800 -0.035 0.000 2.833 352 Q HA 0.226 4.573 4.340 0.013 0.000 0.340 352 Q C -0.520 175.459 176.000 -0.034 0.000 0.800 352 Q CA -0.988 54.799 55.803 -0.026 0.000 0.821 352 Q CB 0.421 29.154 28.738 -0.008 0.000 1.340 352 Q HN 0.058 nan 8.270 nan 0.000 0.515 353 S N -0.802 114.890 115.700 -0.013 0.000 2.849 353 S HA 0.184 4.662 4.470 0.013 0.000 0.244 353 S C -0.692 173.925 174.600 0.028 0.000 1.297 353 S CA -0.183 58.011 58.200 -0.010 0.000 1.241 353 S CB -0.321 62.874 63.200 -0.008 0.000 0.958 353 S HN 0.477 nan 8.310 nan 0.000 0.489 354 D N 0.577 121.024 120.400 0.078 0.000 2.380 354 D HA 0.224 4.872 4.640 0.013 0.000 0.212 354 D C 0.203 176.669 176.300 0.276 0.000 1.021 354 D CA 0.803 54.900 54.000 0.161 0.000 0.884 354 D CB 0.294 41.210 40.800 0.193 0.000 1.001 354 D HN 0.730 nan 8.370 nan 0.000 0.506 355 Y N -1.363 118.925 120.300 -0.020 0.000 2.814 355 Y HA 0.530 5.088 4.550 0.013 0.000 0.348 355 Y C -2.086 173.804 175.900 -0.017 0.000 1.245 355 Y CA -1.553 56.537 58.100 -0.017 0.000 1.086 355 Y CB 0.411 38.860 38.460 -0.017 0.000 1.373 355 Y HN -0.383 nan 8.280 nan 0.000 0.451 356 D N 0.052 120.371 120.400 -0.134 0.000 2.269 356 D HA 0.489 5.137 4.640 0.013 0.000 0.244 356 D C -0.285 175.930 176.300 -0.141 0.000 0.992 356 D CA -0.843 53.029 54.000 -0.213 0.000 0.894 356 D CB 1.533 42.291 40.800 -0.071 0.000 1.248 356 D HN 0.571 nan 8.370 nan 0.000 0.468 357 R N 0.853 121.256 120.500 -0.161 0.000 2.858 357 R HA 0.125 4.473 4.340 0.013 0.000 0.228 357 R C 0.207 176.516 176.300 0.015 0.000 1.471 357 R CA 0.230 56.306 56.100 -0.039 0.000 1.342 357 R CB -0.125 30.137 30.300 -0.062 0.000 1.152 357 R HN 0.217 nan 8.270 nan 0.000 0.521 358 S N -0.982 114.737 115.700 0.032 0.000 3.249 358 S HA -0.054 4.423 4.470 0.013 0.000 0.237 358 S C 1.497 176.125 174.600 0.048 0.000 1.007 358 S CA 0.280 58.497 58.200 0.029 0.000 0.811 358 S CB 0.532 63.738 63.200 0.010 0.000 0.832 358 S HN 0.463 nan 8.310 nan 0.000 0.573 359 T N 0.552 115.144 114.554 0.064 0.000 3.380 359 T HA 0.286 4.644 4.350 0.013 0.000 0.250 359 T C 0.320 175.067 174.700 0.079 0.000 1.082 359 T CA -0.056 62.080 62.100 0.059 0.000 0.968 359 T CB -0.121 68.778 68.868 0.052 0.000 1.027 359 T HN 0.143 nan 8.240 nan 0.000 0.575 360 S N 0.321 116.090 115.700 0.115 0.000 2.593 360 S HA 0.452 4.930 4.470 0.013 0.000 0.297 360 S C 0.623 175.247 174.600 0.041 0.000 1.112 360 S CA -0.948 57.310 58.200 0.097 0.000 1.043 360 S CB 0.957 64.322 63.200 0.275 0.000 1.054 360 S HN 0.323 nan 8.310 nan 0.000 0.516 361 N N 1.993 120.688 118.700 -0.009 0.000 2.205 361 N HA 0.259 5.007 4.740 0.013 0.000 0.201 361 N C -0.406 175.095 175.510 -0.015 0.000 1.128 361 N CA 0.171 53.212 53.050 -0.015 0.000 0.867 361 N CB 0.369 38.836 38.487 -0.034 0.000 0.996 361 N HN 0.549 nan 8.380 nan 0.000 0.503 362 I N 0.695 121.258 120.570 -0.012 0.000 2.428 362 I HA 0.121 4.299 4.170 0.013 0.000 0.296 362 I C 0.114 176.253 176.117 0.037 0.000 0.985 362 I CA -0.534 60.763 61.300 -0.005 0.000 1.260 362 I CB 1.479 39.456 38.000 -0.039 0.000 1.389 362 I HN -0.212 nan 8.210 nan 0.000 0.484 363 D N 8.069 128.483 120.400 0.023 0.000 2.485 363 D HA 0.238 4.886 4.640 0.013 0.000 0.229 363 D C -1.816 174.500 176.300 0.028 0.000 1.101 363 D CA -1.884 52.133 54.000 0.029 0.000 0.906 363 D CB 1.548 42.358 40.800 0.016 0.000 1.019 363 D HN 0.172 nan 8.370 nan 0.000 0.516 364 P HA -0.207 nan 4.420 nan 0.000 0.222 364 P C 1.476 178.786 177.300 0.017 0.000 1.157 364 P CA 1.139 64.261 63.100 0.036 0.000 0.905 364 P CB 0.183 31.907 31.700 0.041 0.000 0.792 365 L N -1.978 119.253 121.223 0.013 0.000 2.633 365 L HA -0.085 4.263 4.340 0.013 0.000 0.235 365 L C 1.199 178.073 176.870 0.007 0.000 1.163 365 L CA 1.029 55.873 54.840 0.007 0.000 0.859 365 L CB -0.456 41.607 42.059 0.006 0.000 0.973 365 L HN -0.009 nan 8.230 nan 0.000 0.451 366 K N -1.580 118.824 120.400 0.007 0.000 2.589 366 K HA 0.110 4.438 4.320 0.013 0.000 0.198 366 K C 1.303 177.903 176.600 -0.001 0.000 1.114 366 K CA 0.114 56.404 56.287 0.005 0.000 1.070 366 K CB 0.616 33.121 32.500 0.008 0.000 0.860 366 K HN -0.157 nan 8.250 nan 0.000 0.536 367 T N 0.143 114.695 114.554 -0.004 0.000 3.155 367 T HA 0.031 4.389 4.350 0.013 0.000 0.264 367 T C 1.546 176.230 174.700 -0.026 0.000 1.160 367 T CA 1.154 63.244 62.100 -0.015 0.000 1.075 367 T CB 0.014 68.875 68.868 -0.011 0.000 0.921 367 T HN 0.281 nan 8.240 nan 0.000 0.533 368 A N 0.989 123.798 122.820 -0.018 0.000 1.930 368 A HA 0.038 4.366 4.320 0.013 0.000 0.215 368 A C 2.148 179.720 177.584 -0.021 0.000 1.176 368 A CA 1.274 53.297 52.037 -0.023 0.000 0.632 368 A CB -0.263 18.729 19.000 -0.013 0.000 0.819 368 A HN 0.548 nan 8.150 nan 0.000 0.445 369 D N 0.059 120.455 120.400 -0.006 0.000 2.077 369 D HA -0.140 4.508 4.640 0.013 0.000 0.196 369 D C 1.917 178.207 176.300 -0.016 0.000 0.986 369 D CA 1.454 55.459 54.000 0.008 0.000 0.829 369 D CB -0.617 40.197 40.800 0.025 0.000 0.983 369 D HN 0.315 nan 8.370 nan 0.000 0.453 370 L N 1.404 122.609 121.223 -0.030 0.000 2.103 370 L HA -0.252 4.096 4.340 0.013 0.000 0.215 370 L C 2.129 178.955 176.870 -0.073 0.000 1.080 370 L CA 2.010 56.817 54.840 -0.054 0.000 0.764 370 L CB -0.696 41.333 42.059 -0.051 0.000 0.890 370 L HN -0.008 nan 8.230 nan 0.000 0.435 371 A N -0.853 121.922 122.820 -0.075 0.000 1.841 371 A HA -0.237 4.091 4.320 0.013 0.000 0.214 371 A C 2.323 179.883 177.584 -0.040 0.000 1.195 371 A CA 1.483 53.459 52.037 -0.102 0.000 0.611 371 A CB -0.858 18.064 19.000 -0.131 0.000 0.835 371 A HN 0.610 nan 8.150 nan 0.000 0.443 372 E N -0.075 120.112 120.200 -0.022 0.000 2.130 372 E HA -0.278 4.080 4.350 0.013 0.000 0.196 372 E C 2.043 178.688 176.600 0.076 0.000 0.998 372 E CA 1.721 58.151 56.400 0.049 0.000 0.806 372 E CB -0.123 29.609 29.700 0.053 0.000 0.738 372 E HN 0.612 nan 8.360 nan 0.000 0.459 373 K N 0.387 120.753 120.400 -0.057 0.000 1.973 373 K HA -0.163 4.165 4.320 0.013 0.000 0.212 373 K C 2.338 178.792 176.600 -0.244 0.000 1.047 373 K CA 1.530 57.617 56.287 -0.332 0.000 0.937 373 K CB -0.251 32.016 32.500 -0.388 0.000 0.721 373 K HN 0.155 nan 8.250 nan 0.000 0.440 374 L N 0.434 121.590 121.223 -0.111 0.000 2.081 374 L HA -0.220 4.128 4.340 0.013 0.000 0.212 374 L C 2.515 179.424 176.870 0.065 0.000 1.080 374 L CA 1.308 56.140 54.840 -0.013 0.000 0.754 374 L CB -0.562 41.487 42.059 -0.017 0.000 0.893 374 L HN 0.263 nan 8.230 nan 0.000 0.433 375 F N 1.051 120.967 119.950 -0.057 0.000 2.046 375 F HA -0.268 4.266 4.527 0.013 0.000 0.297 375 F C 2.605 178.423 175.800 0.031 0.000 1.123 375 F CA 1.718 59.720 58.000 0.002 0.000 1.199 375 F CB -0.193 38.803 39.000 -0.007 0.000 0.972 375 F HN -0.121 nan 8.300 nan 0.000 0.474 376 K N 0.589 121.039 120.400 0.082 0.000 2.009 376 K HA -0.161 4.166 4.320 0.013 0.000 0.210 376 K C 2.307 178.878 176.600 -0.049 0.000 1.049 376 K CA 1.751 58.050 56.287 0.020 0.000 0.929 376 K CB -1.225 31.392 32.500 0.195 0.000 0.714 376 K HN 0.380 nan 8.250 nan 0.000 0.440 377 L N 1.832 122.998 121.223 -0.095 0.000 2.089 377 L HA -0.231 4.116 4.340 0.013 0.000 0.213 377 L C 2.549 179.433 176.870 0.022 0.000 1.079 377 L CA 1.808 56.531 54.840 -0.195 0.000 0.758 377 L CB -0.760 41.124 42.059 -0.292 0.000 0.891 377 L HN 0.269 nan 8.230 nan 0.000 0.433 378 S N -0.560 115.206 115.700 0.110 0.000 2.507 378 S HA -0.111 4.367 4.470 0.013 0.000 0.235 378 S C 1.727 176.348 174.600 0.035 0.000 0.988 378 S CA 0.540 58.828 58.200 0.148 0.000 0.944 378 S CB -0.160 63.091 63.200 0.084 0.000 0.762 378 S HN 0.463 nan 8.310 nan 0.000 0.526 379 R N 0.247 120.712 120.500 -0.059 0.000 2.476 379 R HA 0.364 4.712 4.340 0.013 0.000 0.276 379 R C 1.071 177.356 176.300 -0.026 0.000 0.941 379 R CA 0.285 56.340 56.100 -0.075 0.000 1.088 379 R CB 0.423 30.605 30.300 -0.196 0.000 1.216 379 R HN 0.424 nan 8.270 nan 0.000 0.533 380 G N 2.222 111.011 108.800 -0.019 0.000 2.246 380 G HA2 -0.323 3.645 3.960 0.013 0.000 0.273 380 G HA3 -0.323 3.645 3.960 0.013 0.000 0.273 380 G C 0.264 175.157 174.900 -0.013 0.000 1.055 380 G CA 0.159 45.244 45.100 -0.025 0.000 0.851 380 G HN 0.362 nan 8.290 nan 0.000 0.500 381 R N -1.034 119.470 120.500 0.007 0.000 2.668 381 R HA 0.182 4.530 4.340 0.013 0.000 0.435 381 R C -0.254 176.106 176.300 0.099 0.000 1.059 381 R CA -0.571 55.552 56.100 0.038 0.000 1.073 381 R CB 0.622 30.943 30.300 0.035 0.000 1.401 381 R HN 0.315 nan 8.270 nan 0.000 0.590 382 Y N 1.111 121.375 120.300 -0.059 0.000 2.821 382 Y HA 0.389 4.947 4.550 0.013 0.000 0.331 382 Y C 0.323 176.206 175.900 -0.029 0.000 1.251 382 Y CA -1.254 56.822 58.100 -0.040 0.000 1.494 382 Y CB 0.413 38.825 38.460 -0.080 0.000 1.493 382 Y HN 0.105 nan 8.280 nan 0.000 0.496 383 G N 6.222 114.927 108.800 -0.158 0.000 2.365 383 G HA2 0.402 4.369 3.960 0.013 0.000 0.293 383 G HA3 0.402 4.369 3.960 0.013 0.000 0.293 383 G C -0.735 174.076 174.900 -0.148 0.000 1.128 383 G CA -0.548 44.478 45.100 -0.124 0.000 0.971 383 G HN 0.581 nan 8.290 nan 0.000 0.422 384 L N 4.962 126.013 121.223 -0.287 0.000 2.325 384 L HA 0.386 4.734 4.340 0.013 0.000 0.279 384 L C -1.645 174.928 176.870 -0.494 0.000 1.054 384 L CA -2.088 52.529 54.840 -0.372 0.000 0.804 384 L CB 2.175 43.985 42.059 -0.415 0.000 1.200 384 L HN 0.364 nan 8.230 nan 0.000 0.436 385 P HA 0.025 nan 4.420 nan 0.000 0.271 385 P C -0.611 176.290 177.300 -0.664 0.000 1.216 385 P CA -0.469 61.790 63.100 -1.400 0.000 0.776 385 P CB 0.953 31.801 31.700 -1.420 0.000 0.881 386 L N 2.724 123.651 121.223 -0.494 0.000 2.382 386 L HA 0.050 4.398 4.340 0.013 0.000 0.259 386 L C 1.440 178.159 176.870 -0.252 0.000 1.291 386 L CA 0.509 55.147 54.840 -0.337 0.000 1.176 386 L CB -1.538 40.395 42.059 -0.210 0.000 1.373 386 L HN 0.392 nan 8.230 nan 0.000 0.426 387 S N -0.365 115.182 115.700 -0.255 0.000 2.598 387 S HA 0.356 4.834 4.470 0.013 0.000 0.256 387 S C 0.462 175.002 174.600 -0.100 0.000 1.350 387 S CA -0.708 57.395 58.200 -0.163 0.000 0.984 387 S CB 1.010 64.125 63.200 -0.142 0.000 0.930 387 S HN 0.427 nan 8.310 nan 0.000 0.577 388 S N -0.729 114.939 115.700 -0.053 0.000 2.593 388 S HA 0.411 4.889 4.470 0.013 0.000 0.297 388 S C -0.132 174.476 174.600 0.014 0.000 1.112 388 S CA -0.956 57.237 58.200 -0.011 0.000 1.043 388 S CB 0.771 63.977 63.200 0.009 0.000 1.054 388 S HN 0.735 nan 8.310 nan 0.000 0.516 389 R N 3.085 123.611 120.500 0.043 0.000 2.484 389 R HA 0.209 4.557 4.340 0.013 0.000 0.293 389 R C -1.876 174.480 176.300 0.093 0.000 1.023 389 R CA -1.053 55.087 56.100 0.067 0.000 1.037 389 R CB 0.124 30.472 30.300 0.079 0.000 0.951 389 R HN 0.502 nan 8.270 nan 0.000 0.418 390 P HA -0.077 nan 4.420 nan 0.000 0.270 390 P C -0.285 177.073 177.300 0.096 0.000 1.223 390 P CA -0.281 62.856 63.100 0.063 0.000 0.785 390 P CB 0.702 32.431 31.700 0.049 0.000 0.923 391 V N 3.240 123.169 119.914 0.024 0.000 2.694 391 V HA -0.051 4.077 4.120 0.013 0.000 0.306 391 V C 0.698 176.849 176.094 0.096 0.000 1.054 391 V CA -0.141 62.142 62.300 -0.029 0.000 1.161 391 V CB 0.951 32.651 31.823 -0.205 0.000 0.916 391 V HN 0.463 nan 8.190 nan 0.000 0.490 392 V N 8.533 128.563 119.914 0.192 0.000 2.694 392 V HA 0.152 4.280 4.120 0.013 0.000 0.306 392 V C 1.169 177.403 176.094 0.234 0.000 1.054 392 V CA 0.310 62.719 62.300 0.182 0.000 1.161 392 V CB 1.005 32.909 31.823 0.135 0.000 0.916 392 V HN 1.071 nan 8.190 nan 0.000 0.490 393 K N 3.776 124.322 120.400 0.244 0.000 2.244 393 K HA 0.233 4.561 4.320 0.013 0.000 0.200 393 K C 0.543 177.346 176.600 0.337 0.000 1.052 393 K CA 1.072 57.514 56.287 0.259 0.000 0.980 393 K CB 0.329 32.915 32.500 0.142 0.000 0.838 393 K HN 0.899 nan 8.250 nan 0.000 0.481 394 S N -0.574 115.325 115.700 0.333 0.000 2.625 394 S HA 0.670 5.148 4.470 0.013 0.000 0.271 394 S C -0.822 173.958 174.600 0.300 0.000 1.161 394 S CA -0.997 57.391 58.200 0.314 0.000 0.820 394 S CB 2.064 65.339 63.200 0.125 0.000 1.137 394 S HN -0.017 nan 8.310 nan 0.000 0.470 395 M N 2.115 121.875 119.600 0.267 0.000 2.183 395 M HA 0.391 4.879 4.480 0.013 0.000 0.277 395 M C -1.142 175.226 176.300 0.114 0.000 0.995 395 M CA -0.246 55.171 55.300 0.195 0.000 0.969 395 M CB 2.221 34.966 32.600 0.242 0.000 1.659 395 M HN 0.863 nan 8.290 nan 0.000 0.462 396 M N 1.942 121.578 119.600 0.060 0.000 2.598 396 M HA 0.652 5.140 4.480 0.013 0.000 0.317 396 M C -0.969 175.308 176.300 -0.039 0.000 1.201 396 M CA -0.129 55.165 55.300 -0.009 0.000 0.971 396 M CB 2.127 34.710 32.600 -0.029 0.000 1.657 396 M HN 0.636 nan 8.290 nan 0.000 0.470 397 S N 2.772 118.376 115.700 -0.160 0.000 2.680 397 S HA 0.450 4.928 4.470 0.013 0.000 0.262 397 S C -1.412 172.793 174.600 -0.659 0.000 1.138 397 S CA -0.794 57.282 58.200 -0.206 0.000 1.072 397 S CB 0.591 63.763 63.200 -0.047 0.000 1.097 397 S HN 0.971 nan 8.310 nan 0.000 0.468 398 N N 2.360 120.807 118.700 -0.423 0.000 2.966 398 N HA 0.811 5.559 4.740 0.013 0.000 0.314 398 N C -1.428 174.025 175.510 -0.094 0.000 1.397 398 N CA -0.888 51.852 53.050 -0.517 0.000 0.776 398 N CB 1.165 39.481 38.487 -0.285 0.000 1.576 398 N HN 0.301 nan 8.380 nan 0.000 0.592 399 K N -0.018 120.335 120.400 -0.079 0.000 2.729 399 K HA 0.361 4.689 4.320 0.013 0.000 0.269 399 K C -2.065 174.437 176.600 -0.163 0.000 1.065 399 K CA -0.310 55.916 56.287 -0.100 0.000 1.000 399 K CB 0.264 32.547 32.500 -0.362 0.000 1.283 399 K HN 0.672 nan 8.250 nan 0.000 0.491 400 N N 4.089 122.744 118.700 -0.075 0.000 2.406 400 N HA 0.160 4.908 4.740 0.013 0.000 0.269 400 N C -0.542 174.913 175.510 -0.092 0.000 1.210 400 N CA 0.026 53.041 53.050 -0.059 0.000 0.966 400 N CB 0.128 38.615 38.487 -0.001 0.000 1.293 400 N HN 0.453 nan 8.380 nan 0.000 0.491 401 L N 1.877 123.019 121.223 -0.135 0.000 2.455 401 L HA 0.212 4.560 4.340 0.013 0.000 0.272 401 L C 1.026 177.860 176.870 -0.059 0.000 1.174 401 L CA 0.211 54.972 54.840 -0.132 0.000 0.869 401 L CB 0.270 42.245 42.059 -0.138 0.000 1.130 401 L HN 0.351 nan 8.230 nan 0.000 0.474 402 R N 2.283 122.754 120.500 -0.048 0.000 2.621 402 R HA 0.683 5.031 4.340 0.013 0.000 0.292 402 R C -0.072 176.217 176.300 -0.018 0.000 0.969 402 R CA 0.352 56.433 56.100 -0.031 0.000 0.887 402 R CB 1.811 32.080 30.300 -0.051 0.000 1.180 402 R HN 0.803 nan 8.270 nan 0.000 0.450 403 G N 3.032 111.824 108.800 -0.012 0.000 2.681 403 G HA2 -0.243 3.725 3.960 0.013 0.000 0.220 403 G HA3 -0.243 3.725 3.960 0.013 0.000 0.220 403 G C -0.619 174.283 174.900 0.002 0.000 1.353 403 G CA -0.201 44.896 45.100 -0.006 0.000 0.872 403 G HN 0.590 nan 8.290 nan 0.000 0.557 404 K N 0.437 120.840 120.400 0.005 0.000 2.827 404 K HA 0.364 4.692 4.320 0.013 0.000 0.222 404 K C 1.912 178.525 176.600 0.022 0.000 1.114 404 K CA 0.529 56.820 56.287 0.007 0.000 1.206 404 K CB 0.610 33.107 32.500 -0.006 0.000 1.035 404 K HN 0.457 nan 8.250 nan 0.000 0.464 405 S N 0.771 116.506 115.700 0.060 0.000 2.436 405 S HA -0.191 4.286 4.470 0.013 0.000 0.215 405 S C 1.074 175.759 174.600 0.142 0.000 1.047 405 S CA 0.900 59.177 58.200 0.128 0.000 1.086 405 S CB -0.164 63.192 63.200 0.259 0.000 1.072 405 S HN 0.629 nan 8.310 nan 0.000 0.411 406 C N 3.013 122.444 119.300 0.219 0.000 2.734 406 C HA 0.361 4.829 4.460 0.013 0.000 0.398 406 C C 1.215 176.232 174.990 0.044 0.000 1.090 406 C CA 0.009 59.146 59.018 0.198 0.000 1.251 406 C CB -2.421 25.459 27.740 0.233 0.000 1.789 406 C HN 0.735 nan 8.230 nan 0.000 0.556 407 N N 1.431 120.069 118.700 -0.105 0.000 2.254 407 N HA 0.098 4.846 4.740 0.013 0.000 0.190 407 N C 0.471 175.513 175.510 -0.779 0.000 1.107 407 N CA 0.577 53.461 53.050 -0.277 0.000 0.869 407 N CB 0.446 38.847 38.487 -0.142 0.000 0.983 407 N HN 0.753 nan 8.380 nan 0.000 0.487 408 S N -1.554 113.723 115.700 -0.705 0.000 2.840 408 S HA 0.310 4.788 4.470 0.013 0.000 0.307 408 S C 0.703 175.106 174.600 -0.328 0.000 1.180 408 S CA -0.702 57.066 58.200 -0.721 0.000 0.846 408 S CB 0.291 63.310 63.200 -0.302 0.000 1.233 408 S HN -0.075 nan 8.310 nan 0.000 0.548 409 I N 1.640 122.176 120.570 -0.056 0.000 2.233 409 I HA -0.050 4.128 4.170 0.013 0.000 0.243 409 I C 2.375 178.528 176.117 0.061 0.000 1.093 409 I CA 1.960 63.334 61.300 0.124 0.000 1.380 409 I CB -0.583 37.492 38.000 0.125 0.000 1.067 409 I HN 0.696 nan 8.210 nan 0.000 0.413 410 V N -1.390 118.522 119.914 -0.002 0.000 2.392 410 V HA -0.271 3.856 4.120 0.013 0.000 0.249 410 V C 2.177 178.249 176.094 -0.037 0.000 1.059 410 V CA 2.264 64.551 62.300 -0.022 0.000 1.051 410 V CB -1.347 30.447 31.823 -0.048 0.000 0.658 410 V HN 0.374 nan 8.190 nan 0.000 0.455 411 D N 0.081 120.455 120.400 -0.044 0.000 2.104 411 D HA -0.158 4.490 4.640 0.013 0.000 0.194 411 D C 2.260 178.619 176.300 0.099 0.000 0.994 411 D CA 2.109 56.092 54.000 -0.029 0.000 0.830 411 D CB -0.267 40.528 40.800 -0.009 0.000 0.959 411 D HN 0.613 nan 8.370 nan 0.000 0.452 412 C N 0.760 120.163 119.300 0.171 0.000 2.413 412 C HA -0.126 4.342 4.460 0.013 0.000 0.277 412 C C 2.887 177.984 174.990 0.179 0.000 1.228 412 C CA 0.093 59.267 59.018 0.259 0.000 1.731 412 C CB -1.041 26.858 27.740 0.265 0.000 2.042 412 C HN 0.359 nan 8.230 nan 0.000 0.468 413 I N 0.855 121.481 120.570 0.092 0.000 2.163 413 I HA -0.245 3.933 4.170 0.013 0.000 0.243 413 I C 2.584 178.675 176.117 -0.043 0.000 1.085 413 I CA 1.708 63.029 61.300 0.035 0.000 1.347 413 I CB -0.744 37.263 38.000 0.012 0.000 1.044 413 I HN 0.292 nan 8.210 nan 0.000 0.408 414 S N -0.125 115.505 115.700 -0.118 0.000 2.380 414 S HA -0.249 4.229 4.470 0.013 0.000 0.229 414 S C 1.613 176.004 174.600 -0.348 0.000 1.043 414 S CA 1.781 59.823 58.200 -0.263 0.000 1.038 414 S CB -0.459 62.507 63.200 -0.390 0.000 0.872 414 S HN 0.458 nan 8.310 nan 0.000 0.456 415 W N 1.547 122.692 121.300 -0.259 0.000 2.388 415 W HA 0.077 4.744 4.660 0.012 0.000 0.294 415 W C 1.977 178.010 176.519 -0.810 0.000 1.212 415 W CA 0.135 57.154 57.345 -0.543 0.000 1.271 415 W CB -0.458 28.731 29.460 -0.451 0.000 1.126 415 W HN 0.226 nan 8.180 nan 0.000 0.535 416 L N 0.278 121.411 121.223 -0.150 0.000 2.079 416 L HA -0.256 4.092 4.340 0.013 0.000 0.210 416 L C 2.243 179.060 176.870 -0.089 0.000 1.081 416 L CA 1.461 56.288 54.840 -0.021 0.000 0.752 416 L CB -0.869 41.241 42.059 0.085 0.000 0.896 416 L HN 0.102 nan 8.230 nan 0.000 0.433 417 E N -0.356 119.764 120.200 -0.134 0.000 2.085 417 E HA -0.198 4.160 4.350 0.013 0.000 0.194 417 E C 2.263 178.770 176.600 -0.154 0.000 0.994 417 E CA 1.399 57.731 56.400 -0.112 0.000 0.801 417 E CB -0.131 29.499 29.700 -0.115 0.000 0.743 417 E HN 0.323 nan 8.360 nan 0.000 0.453 418 V N 1.055 120.794 119.914 -0.293 0.000 2.237 418 V HA -0.249 3.879 4.120 0.013 0.000 0.245 418 V C 2.060 177.950 176.094 -0.340 0.000 1.046 418 V CA 1.751 63.804 62.300 -0.411 0.000 1.007 418 V CB -0.644 30.926 31.823 -0.421 0.000 0.638 418 V HN 0.153 nan 8.190 nan 0.000 0.445 419 F N -0.126 119.767 119.950 -0.096 0.000 2.154 419 F HA -0.216 4.319 4.527 0.012 0.000 0.301 419 F C 2.587 178.358 175.800 -0.049 0.000 1.087 419 F CA 1.099 59.058 58.000 -0.069 0.000 1.274 419 F CB -1.809 37.196 39.000 0.007 0.000 1.009 419 F HN 0.179 nan 8.300 nan 0.000 0.485 420 C N -0.145 119.233 119.300 0.131 0.000 2.476 420 C HA -0.000 4.467 4.460 0.013 0.000 0.278 420 C C 3.152 178.193 174.990 0.086 0.000 1.274 420 C CA 0.845 59.926 59.018 0.105 0.000 1.713 420 C CB -1.479 26.306 27.740 0.075 0.000 2.039 420 C HN 0.524 nan 8.230 nan 0.000 0.484 421 A N 0.346 123.190 122.820 0.040 0.000 1.948 421 A HA -0.283 4.044 4.320 0.013 0.000 0.220 421 A C 2.055 179.732 177.584 0.155 0.000 1.177 421 A CA 2.282 54.382 52.037 0.104 0.000 0.636 421 A CB -0.648 18.435 19.000 0.137 0.000 0.815 421 A HN 0.757 nan 8.150 nan 0.000 0.449 422 E N -0.268 119.956 120.200 0.040 0.000 2.028 422 E HA -0.097 4.261 4.350 0.013 0.000 0.190 422 E C 1.984 178.677 176.600 0.155 0.000 0.984 422 E CA 0.835 57.317 56.400 0.137 0.000 0.800 422 E CB -0.244 29.467 29.700 0.020 0.000 0.758 422 E HN 0.576 nan 8.360 nan 0.000 0.448 423 L N 0.681 121.984 121.223 0.134 0.000 2.013 423 L HA -0.233 4.115 4.340 0.013 0.000 0.212 423 L C 2.719 179.677 176.870 0.147 0.000 1.073 423 L CA 1.827 56.753 54.840 0.144 0.000 0.753 423 L CB -0.825 41.325 42.059 0.151 0.000 0.890 423 L HN 0.280 nan 8.230 nan 0.000 0.432 424 T N -1.123 113.519 114.554 0.145 0.000 2.665 424 T HA -0.272 4.086 4.350 0.013 0.000 0.268 424 T C 2.143 176.920 174.700 0.129 0.000 1.035 424 T CA 1.901 64.082 62.100 0.135 0.000 1.151 424 T CB -0.296 68.647 68.868 0.126 0.000 0.862 424 T HN 0.383 nan 8.240 nan 0.000 0.438 425 S N 0.925 116.721 115.700 0.160 0.000 2.359 425 S HA -0.173 4.305 4.470 0.013 0.000 0.224 425 S C 2.136 176.814 174.600 0.130 0.000 1.035 425 S CA 1.271 59.575 58.200 0.173 0.000 1.018 425 S CB -0.237 63.123 63.200 0.266 0.000 0.876 425 S HN 0.487 nan 8.310 nan 0.000 0.448 426 R N 0.210 120.784 120.500 0.123 0.000 2.148 426 R HA 0.080 4.428 4.340 0.013 0.000 0.227 426 R C 2.271 178.597 176.300 0.043 0.000 1.103 426 R CA 1.401 57.550 56.100 0.082 0.000 0.983 426 R CB -0.465 29.889 30.300 0.090 0.000 0.874 426 R HN 0.498 nan 8.270 nan 0.000 0.451 427 I N 1.103 121.708 120.570 0.060 0.000 2.315 427 I HA -0.268 3.910 4.170 0.013 0.000 0.248 427 I C 2.317 178.441 176.117 0.012 0.000 1.117 427 I CA 1.373 62.690 61.300 0.027 0.000 1.404 427 I CB -0.261 37.783 38.000 0.074 0.000 1.071 427 I HN 0.218 nan 8.210 nan 0.000 0.419 428 Q N 0.399 120.221 119.800 0.036 0.000 2.050 428 Q HA -0.279 4.069 4.340 0.013 0.000 0.202 428 Q C 1.821 177.825 176.000 0.006 0.000 0.980 428 Q CA 2.070 57.891 55.803 0.029 0.000 0.840 428 Q CB -0.300 28.467 28.738 0.049 0.000 0.898 428 Q HN 0.427 nan 8.270 nan 0.000 0.424 429 D N 0.593 120.998 120.400 0.009 0.000 2.158 429 D HA -0.164 4.484 4.640 0.013 0.000 0.197 429 D C 1.748 177.996 176.300 -0.087 0.000 0.995 429 D CA 0.919 54.909 54.000 -0.017 0.000 0.846 429 D CB -0.062 40.741 40.800 0.004 0.000 0.941 429 D HN 0.138 nan 8.370 nan 0.000 0.456 430 L N 0.199 121.356 121.223 -0.109 0.000 1.994 430 L HA -0.138 4.210 4.340 0.013 0.000 0.208 430 L C 2.486 179.239 176.870 -0.196 0.000 1.071 430 L CA 1.396 56.102 54.840 -0.223 0.000 0.745 430 L CB -0.464 41.495 42.059 -0.167 0.000 0.892 430 L HN 0.148 nan 8.230 nan 0.000 0.431 431 E N -0.406 119.759 120.200 -0.059 0.000 2.130 431 E HA -0.298 4.060 4.350 0.013 0.000 0.196 431 E C 2.165 178.754 176.600 -0.018 0.000 0.998 431 E CA 1.166 57.567 56.400 0.003 0.000 0.806 431 E CB -0.142 29.569 29.700 0.019 0.000 0.738 431 E HN 0.569 nan 8.360 nan 0.000 0.459 432 Q N 0.324 120.097 119.800 -0.044 0.000 2.124 432 Q HA -0.205 4.143 4.340 0.013 0.000 0.202 432 Q C 2.133 178.097 176.000 -0.060 0.000 0.977 432 Q CA 1.184 56.967 55.803 -0.034 0.000 0.850 432 Q CB -0.020 28.704 28.738 -0.024 0.000 0.901 432 Q HN 0.347 nan 8.270 nan 0.000 0.429 433 E N -0.290 119.814 120.200 -0.159 0.000 2.033 433 E HA -0.147 4.211 4.350 0.013 0.000 0.189 433 E C 1.172 177.700 176.600 -0.120 0.000 0.979 433 E CA 0.692 56.964 56.400 -0.214 0.000 0.802 433 E CB 0.125 29.563 29.700 -0.437 0.000 0.763 433 E HN 0.333 nan 8.360 nan 0.000 0.449 434 Y N 0.431 120.728 120.300 -0.006 0.000 2.546 434 Y HA 0.118 4.676 4.550 0.013 0.000 0.287 434 Y C 1.083 176.982 175.900 -0.001 0.000 1.158 434 Y CA 0.672 58.768 58.100 -0.007 0.000 1.307 434 Y CB -0.598 37.851 38.460 -0.019 0.000 1.036 434 Y HN 0.160 nan 8.280 nan 0.000 0.532 435 N N 0.712 119.482 118.700 0.116 0.000 2.681 435 N HA -0.253 4.495 4.740 0.013 0.000 0.250 435 N C -0.706 174.852 175.510 0.080 0.000 1.133 435 N CA 1.235 54.330 53.050 0.075 0.000 0.732 435 N CB -0.802 37.721 38.487 0.060 0.000 1.107 435 N HN 0.606 nan 8.380 nan 0.000 0.559 436 K N -0.930 119.536 120.400 0.109 0.000 2.426 436 K HA 0.485 4.812 4.320 0.013 0.000 0.251 436 K C -0.318 176.329 176.600 0.078 0.000 0.941 436 K CA -1.136 55.200 56.287 0.081 0.000 0.808 436 K CB 1.368 33.910 32.500 0.069 0.000 1.265 436 K HN -0.121 nan 8.250 nan 0.000 0.432 437 I N 2.327 122.929 120.570 0.053 0.000 2.752 437 I HA -0.001 4.177 4.170 0.013 0.000 0.289 437 I C -0.132 176.018 176.117 0.056 0.000 1.197 437 I CA -0.052 61.276 61.300 0.046 0.000 1.432 437 I CB 0.291 38.310 38.000 0.032 0.000 1.359 437 I HN 0.400 nan 8.210 nan 0.000 0.571 438 V N 7.928 127.874 119.914 0.052 0.000 2.577 438 V HA 0.574 4.701 4.120 0.013 0.000 0.303 438 V C -0.124 176.025 176.094 0.092 0.000 1.042 438 V CA -0.621 61.715 62.300 0.060 0.000 0.872 438 V CB 2.313 34.132 31.823 -0.006 0.000 0.998 438 V HN 0.625 nan 8.190 nan 0.000 0.423 439 I N 2.895 123.589 120.570 0.207 0.000 2.644 439 I HA 0.661 4.839 4.170 0.013 0.000 0.291 439 I C -2.942 173.455 176.117 0.467 0.000 1.180 439 I CA -2.303 59.144 61.300 0.245 0.000 1.040 439 I CB 2.956 40.970 38.000 0.023 0.000 1.255 439 I HN 0.373 nan 8.210 nan 0.000 0.422 440 P HA 0.190 nan 4.420 nan 0.000 0.276 440 P C -0.454 176.962 177.300 0.192 0.000 1.230 440 P CA -0.245 62.964 63.100 0.181 0.000 0.776 440 P CB 1.794 33.597 31.700 0.172 0.000 0.888 441 R N 1.435 121.946 120.500 0.017 0.000 2.362 441 R HA 0.199 4.547 4.340 0.013 0.000 0.227 441 R C 0.070 176.350 176.300 -0.033 0.000 0.905 441 R CA 0.402 56.528 56.100 0.045 0.000 1.067 441 R CB -0.117 30.205 30.300 0.037 0.000 1.078 441 R HN 0.536 nan 8.270 nan 0.000 0.516 442 T N -0.585 113.920 114.554 -0.083 0.000 3.105 442 T HA 0.512 4.870 4.350 0.013 0.000 0.321 442 T C -1.181 173.468 174.700 -0.085 0.000 1.135 442 T CA -0.644 61.412 62.100 -0.074 0.000 1.053 442 T CB 0.889 69.726 68.868 -0.051 0.000 1.133 442 T HN -0.142 nan 8.240 nan 0.000 0.463 443 V N 2.974 122.837 119.914 -0.086 0.000 3.096 443 V HA 0.941 5.069 4.120 0.013 0.000 0.319 443 V C 0.277 176.371 176.094 -0.001 0.000 1.082 443 V CA -0.824 61.420 62.300 -0.094 0.000 1.022 443 V CB 1.865 33.553 31.823 -0.226 0.000 1.103 443 V HN 0.946 nan 8.190 nan 0.000 0.455 444 S N 1.299 117.018 115.700 0.032 0.000 2.592 444 S HA 0.632 5.109 4.470 0.013 0.000 0.275 444 S C -1.597 173.081 174.600 0.131 0.000 1.169 444 S CA -0.507 57.776 58.200 0.138 0.000 0.958 444 S CB 0.780 64.030 63.200 0.083 0.000 1.095 444 S HN 0.474 nan 8.310 nan 0.000 0.471 445 I N 4.413 125.123 120.570 0.233 0.000 2.404 445 I HA 0.605 4.782 4.170 0.013 0.000 0.293 445 I C 0.206 176.409 176.117 0.144 0.000 0.992 445 I CA -0.364 61.046 61.300 0.184 0.000 1.149 445 I CB 1.590 39.750 38.000 0.267 0.000 1.315 445 I HN 0.799 nan 8.210 nan 0.000 0.446 446 S N 6.668 122.420 115.700 0.086 0.000 2.588 446 S HA 0.949 5.427 4.470 0.013 0.000 0.275 446 S C -0.842 173.783 174.600 0.041 0.000 1.130 446 S CA -0.714 57.528 58.200 0.070 0.000 0.855 446 S CB 2.793 66.018 63.200 0.041 0.000 1.116 446 S HN 0.486 nan 8.310 nan 0.000 0.472 447 L N -1.974 119.270 121.223 0.035 0.000 2.801 447 L HA 0.808 5.156 4.340 0.013 0.000 0.264 447 L C -1.566 175.276 176.870 -0.046 0.000 1.086 447 L CA -0.938 53.882 54.840 -0.033 0.000 0.920 447 L CB 1.024 43.027 42.059 -0.095 0.000 1.529 447 L HN 0.756 nan 8.230 nan 0.000 0.399 448 K N 0.434 120.766 120.400 -0.113 0.000 2.541 448 K HA 0.564 4.892 4.320 0.013 0.000 0.250 448 K C -0.750 175.702 176.600 -0.246 0.000 0.950 448 K CA -0.417 55.812 56.287 -0.096 0.000 0.805 448 K CB 2.156 34.661 32.500 0.009 0.000 1.166 448 K HN 0.982 nan 8.250 nan 0.000 0.430 449 T N -1.269 113.098 114.554 -0.311 0.000 2.667 449 T HA 0.040 4.398 4.350 0.013 0.000 0.305 449 T C 1.383 175.861 174.700 -0.370 0.000 1.022 449 T CA -0.278 61.565 62.100 -0.428 0.000 0.995 449 T CB 0.843 69.490 68.868 -0.368 0.000 1.026 449 T HN 0.667 nan 8.240 nan 0.000 0.527 450 K N 0.227 120.435 120.400 -0.320 0.000 2.113 450 K HA -0.155 4.173 4.320 0.013 0.000 0.208 450 K C 2.004 178.316 176.600 -0.480 0.000 1.047 450 K CA 1.805 57.897 56.287 -0.324 0.000 0.928 450 K CB -0.537 31.863 32.500 -0.167 0.000 0.716 450 K HN 0.724 nan 8.250 nan 0.000 0.446 451 S N -1.114 114.400 115.700 -0.309 0.000 2.634 451 S HA 0.038 4.516 4.470 0.013 0.000 0.221 451 S C -0.182 174.390 174.600 -0.047 0.000 0.952 451 S CA -0.242 57.849 58.200 -0.183 0.000 0.930 451 S CB -0.480 62.709 63.200 -0.019 0.000 0.780 451 S HN 0.464 nan 8.310 nan 0.000 0.498 452 Y N 0.184 120.471 120.300 -0.022 0.000 4.569 452 Y HA -0.223 4.335 4.550 0.012 0.000 0.237 452 Y C 0.170 176.075 175.900 0.009 0.000 1.090 452 Y CA 0.369 58.460 58.100 -0.016 0.000 2.052 452 Y CB -2.661 35.793 38.460 -0.009 0.000 1.621 452 Y HN 0.458 nan 8.280 nan 0.000 0.682 453 E N 0.218 120.486 120.200 0.114 0.000 2.373 453 E HA 0.492 4.850 4.350 0.013 0.000 0.263 453 E C -0.272 176.444 176.600 0.194 0.000 1.073 453 E CA -0.645 55.854 56.400 0.164 0.000 0.894 453 E CB 1.572 31.413 29.700 0.236 0.000 1.008 453 E HN 0.036 nan 8.360 nan 0.000 0.420 454 V N 3.094 123.126 119.914 0.196 0.000 2.370 454 V HA 0.231 4.359 4.120 0.013 0.000 0.283 454 V C -1.069 175.174 176.094 0.248 0.000 1.023 454 V CA -0.605 61.808 62.300 0.188 0.000 0.857 454 V CB -0.040 31.835 31.823 0.086 0.000 0.985 454 V HN 0.509 nan 8.190 nan 0.000 0.443 455 Y N 3.779 124.079 120.300 -0.001 0.000 2.468 455 Y HA 0.834 5.392 4.550 0.013 0.000 0.342 455 Y C 0.278 176.191 175.900 0.021 0.000 1.021 455 Y CA -1.346 56.769 58.100 0.024 0.000 1.079 455 Y CB 1.937 40.442 38.460 0.074 0.000 1.226 455 Y HN 0.604 nan 8.280 nan 0.000 0.460 456 R N 2.269 122.852 120.500 0.138 0.000 2.633 456 R HA 0.343 4.691 4.340 0.013 0.000 0.256 456 R C -2.111 174.213 176.300 0.040 0.000 1.131 456 R CA -0.721 55.436 56.100 0.095 0.000 0.994 456 R CB 1.325 31.664 30.300 0.064 0.000 1.261 456 R HN 0.747 nan 8.270 nan 0.000 0.446 457 K N 2.585 123.014 120.400 0.048 0.000 2.376 457 K HA 0.394 4.722 4.320 0.013 0.000 0.257 457 K C -1.518 175.110 176.600 0.046 0.000 0.939 457 K CA -0.447 55.777 56.287 -0.105 0.000 0.809 457 K CB 2.056 34.343 32.500 -0.355 0.000 1.121 457 K HN 0.485 nan 8.250 nan 0.000 0.425 458 S N 2.227 117.938 115.700 0.018 0.000 2.503 458 S HA 0.886 5.364 4.470 0.013 0.000 0.301 458 S C -0.799 173.958 174.600 0.260 0.000 1.087 458 S CA -0.340 57.992 58.200 0.220 0.000 1.042 458 S CB 1.489 64.748 63.200 0.099 0.000 1.043 458 S HN 0.858 nan 8.310 nan 0.000 0.489 459 G N 2.994 112.077 108.800 0.473 0.000 2.601 459 G HA2 0.545 4.513 3.960 0.013 0.000 0.291 459 G HA3 0.545 4.513 3.960 0.013 0.000 0.291 459 G C -3.500 171.519 174.900 0.198 0.000 1.456 459 G CA -0.912 44.423 45.100 0.391 0.000 0.804 459 G HN 0.533 nan 8.290 nan 0.000 0.499 460 P HA 0.367 nan 4.420 nan 0.000 0.280 460 P C -0.360 176.905 177.300 -0.058 0.000 1.244 460 P CA -0.221 62.885 63.100 0.011 0.000 0.784 460 P CB 2.093 33.803 31.700 0.015 0.000 0.913 461 V N 3.417 123.247 119.914 -0.141 0.000 2.407 461 V HA 0.590 4.718 4.120 0.013 0.000 0.278 461 V C -0.208 175.659 176.094 -0.378 0.000 1.037 461 V CA -0.591 61.541 62.300 -0.281 0.000 0.900 461 V CB 0.604 32.216 31.823 -0.352 0.000 0.983 461 V HN 0.744 nan 8.190 nan 0.000 0.459 462 A N 6.505 129.122 122.820 -0.338 0.000 2.305 462 A HA 0.777 5.105 4.320 0.013 0.000 0.322 462 A C -1.359 176.018 177.584 -0.346 0.000 1.187 462 A CA -0.384 51.500 52.037 -0.255 0.000 0.825 462 A CB 0.589 19.531 19.000 -0.097 0.000 1.164 462 A HN 0.856 nan 8.150 nan 0.000 0.498 463 Y N 1.599 121.916 120.300 0.027 0.000 2.328 463 Y HA 0.482 5.040 4.550 0.013 0.000 0.337 463 Y C 0.418 176.313 175.900 -0.009 0.000 0.966 463 Y CA -0.554 57.558 58.100 0.020 0.000 1.136 463 Y CB 1.857 40.337 38.460 0.033 0.000 1.170 463 Y HN 0.663 nan 8.280 nan 0.000 0.470 464 K N 1.772 122.239 120.400 0.111 0.000 2.541 464 K HA 0.810 5.138 4.320 0.013 0.000 0.250 464 K C 0.172 176.741 176.600 -0.052 0.000 0.950 464 K CA -0.517 55.785 56.287 0.025 0.000 0.805 464 K CB 2.046 34.550 32.500 0.008 0.000 1.166 464 K HN 0.742 nan 8.250 nan 0.000 0.430 465 G N 3.080 111.832 108.800 -0.080 0.000 2.780 465 G HA2 -0.213 3.755 3.960 0.013 0.000 0.237 465 G HA3 -0.213 3.755 3.960 0.013 0.000 0.237 465 G C 0.118 174.887 174.900 -0.219 0.000 1.965 465 G CA -0.108 44.894 45.100 -0.162 0.000 1.577 465 G HN 0.570 nan 8.290 nan 0.000 0.543 466 I N 2.587 122.912 120.570 -0.408 0.000 3.658 466 I HA 0.203 4.381 4.170 0.013 0.000 0.328 466 I C 0.602 176.555 176.117 -0.273 0.000 1.567 466 I CA 0.295 61.351 61.300 -0.406 0.000 1.078 466 I CB 0.040 37.636 38.000 -0.674 0.000 1.267 466 I HN 0.619 nan 8.210 nan 0.000 0.495 467 N N 0.442 119.048 118.700 -0.157 0.000 2.701 467 N HA -0.300 4.447 4.740 0.013 0.000 0.252 467 N C -0.392 175.106 175.510 -0.019 0.000 1.002 467 N CA 0.741 53.719 53.050 -0.119 0.000 0.758 467 N CB -2.512 35.855 38.487 -0.200 0.000 0.937 467 N HN 0.485 nan 8.380 nan 0.000 0.538 468 F N 0.569 120.542 119.950 0.038 0.000 2.616 468 F HA -0.049 4.486 4.527 0.013 0.000 0.331 468 F C 1.743 177.641 175.800 0.163 0.000 1.309 468 F CA -0.703 57.344 58.000 0.078 0.000 1.068 468 F CB 0.284 39.343 39.000 0.099 0.000 1.464 468 F HN 0.387 nan 8.300 nan 0.000 0.667 469 Q N 1.030 120.946 119.800 0.194 0.000 2.292 469 Q HA -0.035 4.313 4.340 0.013 0.000 0.235 469 Q C 0.496 176.640 176.000 0.240 0.000 0.910 469 Q CA 0.265 56.195 55.803 0.213 0.000 0.952 469 Q CB 0.505 29.247 28.738 0.007 0.000 1.089 469 Q HN 0.469 nan 8.270 nan 0.000 0.431 470 S N -0.934 114.918 115.700 0.254 0.000 2.993 470 S HA 0.085 4.563 4.470 0.013 0.000 0.257 470 S C 0.242 174.963 174.600 0.201 0.000 0.997 470 S CA -0.121 58.183 58.200 0.172 0.000 1.191 470 S CB 0.176 63.425 63.200 0.081 0.000 1.143 470 S HN 0.676 nan 8.310 nan 0.000 0.655 471 H N 0.997 120.172 119.070 0.176 0.000 1.837 471 H HA 0.360 4.924 4.556 0.013 0.000 0.168 471 H C 1.033 176.454 175.328 0.155 0.000 0.966 471 H CA 0.740 56.883 56.048 0.157 0.000 1.037 471 H CB -0.243 29.641 29.762 0.203 0.000 1.008 471 H HN 0.334 nan 8.280 nan 0.000 0.340 472 E N 1.537 122.068 120.200 0.552 0.000 2.265 472 E HA -0.096 4.262 4.350 0.013 0.000 0.196 472 E C 2.221 178.875 176.600 0.091 0.000 0.996 472 E CA 0.603 57.198 56.400 0.326 0.000 0.832 472 E CB 0.376 30.229 29.700 0.254 0.000 0.756 472 E HN 0.346 nan 8.360 nan 0.000 0.491 473 L N 0.657 121.968 121.223 0.146 0.000 2.027 473 L HA -0.157 4.191 4.340 0.013 0.000 0.206 473 L C 2.396 179.259 176.870 -0.012 0.000 1.074 473 L CA 0.704 55.581 54.840 0.062 0.000 0.745 473 L CB -0.068 42.086 42.059 0.160 0.000 0.898 473 L HN 0.205 nan 8.230 nan 0.000 0.433 474 L N 0.184 121.404 121.223 -0.006 0.000 2.141 474 L HA -0.230 4.118 4.340 0.013 0.000 0.209 474 L C 2.459 179.279 176.870 -0.084 0.000 1.094 474 L CA 1.763 56.575 54.840 -0.047 0.000 0.763 474 L CB -0.636 41.375 42.059 -0.080 0.000 0.908 474 L HN 0.168 nan 8.230 nan 0.000 0.437 475 K N -0.904 119.433 120.400 -0.105 0.000 2.032 475 K HA -0.154 4.174 4.320 0.013 0.000 0.209 475 K C 1.841 178.402 176.600 -0.065 0.000 1.048 475 K CA 2.065 58.307 56.287 -0.074 0.000 0.927 475 K CB -0.142 32.355 32.500 -0.006 0.000 0.712 475 K HN 0.313 nan 8.250 nan 0.000 0.441 476 V N 0.664 120.501 119.914 -0.129 0.000 2.358 476 V HA -0.146 3.982 4.120 0.013 0.000 0.246 476 V C 2.427 178.317 176.094 -0.339 0.000 1.047 476 V CA 2.002 64.142 62.300 -0.267 0.000 1.035 476 V CB -0.912 30.655 31.823 -0.426 0.000 0.658 476 V HN 0.616 nan 8.190 nan 0.000 0.452 477 G N 0.391 109.055 108.800 -0.226 0.000 2.476 477 G HA2 -0.259 3.709 3.960 0.013 0.000 0.218 477 G HA3 -0.259 3.709 3.960 0.013 0.000 0.218 477 G C 1.558 176.481 174.900 0.037 0.000 1.164 477 G CA 1.297 46.335 45.100 -0.104 0.000 0.768 477 G HN 0.493 nan 8.290 nan 0.000 0.560 478 I N 0.569 121.159 120.570 0.033 0.000 2.163 478 I HA -0.193 3.985 4.170 0.013 0.000 0.243 478 I C 2.684 178.878 176.117 0.130 0.000 1.085 478 I CA 1.703 63.049 61.300 0.077 0.000 1.347 478 I CB -0.310 37.713 38.000 0.039 0.000 1.044 478 I HN 0.191 nan 8.210 nan 0.000 0.408 479 K N 1.094 121.578 120.400 0.140 0.000 2.001 479 K HA -0.233 4.095 4.320 0.013 0.000 0.214 479 K C 2.237 179.032 176.600 0.326 0.000 1.050 479 K CA 1.972 58.387 56.287 0.214 0.000 0.934 479 K CB -0.239 32.410 32.500 0.248 0.000 0.718 479 K HN 0.002 nan 8.250 nan 0.000 0.443 480 F N 0.843 120.823 119.950 0.050 0.000 2.065 480 F HA -0.223 4.312 4.527 0.013 0.000 0.298 480 F C 2.474 178.324 175.800 0.083 0.000 1.112 480 F CA 1.091 59.127 58.000 0.060 0.000 1.212 480 F CB -1.197 37.837 39.000 0.057 0.000 0.975 480 F HN -0.062 nan 8.300 nan 0.000 0.476 481 V N -0.743 119.356 119.914 0.307 0.000 2.594 481 V HA -0.254 3.874 4.120 0.013 0.000 0.253 481 V C 2.072 178.282 176.094 0.193 0.000 1.069 481 V CA 2.502 64.943 62.300 0.236 0.000 1.082 481 V CB -0.549 31.405 31.823 0.218 0.000 0.680 481 V HN 0.438 nan 8.190 nan 0.000 0.469 482 T N -0.382 114.272 114.554 0.166 0.000 2.896 482 T HA -0.091 4.266 4.350 0.013 0.000 0.263 482 T C 1.475 176.222 174.700 0.079 0.000 1.050 482 T CA 1.364 63.534 62.100 0.118 0.000 1.140 482 T CB -0.279 68.649 68.868 0.101 0.000 0.877 482 T HN 0.522 nan 8.240 nan 0.000 0.457 483 D N 1.270 121.718 120.400 0.081 0.000 2.178 483 D HA 0.031 4.679 4.640 0.013 0.000 0.202 483 D C 1.941 178.253 176.300 0.020 0.000 0.974 483 D CA 0.620 54.636 54.000 0.027 0.000 0.841 483 D CB -0.261 40.528 40.800 -0.020 0.000 0.953 483 D HN 0.323 nan 8.370 nan 0.000 0.478 484 L N 0.135 121.398 121.223 0.067 0.000 2.240 484 L HA -0.071 4.277 4.340 0.013 0.000 0.211 484 L C 1.937 178.776 176.870 -0.052 0.000 1.106 484 L CA 0.748 55.653 54.840 0.108 0.000 0.793 484 L CB -0.162 42.033 42.059 0.228 0.000 0.927 484 L HN -0.073 nan 8.230 nan 0.000 0.446 485 D N 0.623 120.989 120.400 -0.056 0.000 2.178 485 D HA -0.175 4.473 4.640 0.013 0.000 0.201 485 D C 2.122 178.257 176.300 -0.275 0.000 0.980 485 D CA 1.137 55.003 54.000 -0.225 0.000 0.842 485 D CB 0.132 40.944 40.800 0.020 0.000 0.948 485 D HN 0.278 nan 8.370 nan 0.000 0.472 486 I N -0.325 120.166 120.570 -0.131 0.000 2.584 486 I HA -0.072 4.105 4.170 0.013 0.000 0.255 486 I C 2.268 178.321 176.117 -0.107 0.000 1.145 486 I CA 0.453 61.693 61.300 -0.100 0.000 1.462 486 I CB -0.127 37.847 38.000 -0.043 0.000 1.102 486 I HN -0.035 nan 8.210 nan 0.000 0.433 487 K N 1.243 121.592 120.400 -0.084 0.000 2.365 487 K HA -0.033 4.295 4.320 0.013 0.000 0.199 487 K C 1.018 177.619 176.600 0.001 0.000 1.045 487 K CA 0.847 57.128 56.287 -0.010 0.000 0.962 487 K CB 0.113 32.659 32.500 0.078 0.000 0.759 487 K HN 0.333 nan 8.250 nan 0.000 0.469 488 G N 0.510 109.175 108.800 -0.224 0.000 4.956 488 G HA2 0.079 4.047 3.960 0.013 0.000 0.290 488 G HA3 0.079 4.047 3.960 0.013 0.000 0.290 488 G C 0.276 174.931 174.900 -0.410 0.000 1.352 488 G CA -0.457 44.469 45.100 -0.289 0.000 0.983 488 G HN -0.057 nan 8.290 nan 0.000 0.581 489 K N 0.628 120.894 120.400 -0.223 0.000 2.031 489 K HA -0.003 4.325 4.320 0.013 0.000 0.205 489 K C 1.002 177.551 176.600 -0.085 0.000 1.049 489 K CA 0.689 56.881 56.287 -0.159 0.000 0.939 489 K CB 0.161 32.604 32.500 -0.094 0.000 0.717 489 K HN 0.406 nan 8.250 nan 0.000 0.438 490 N N 1.119 119.788 118.700 -0.051 0.000 2.458 490 N HA 0.069 4.817 4.740 0.013 0.000 0.274 490 N C -1.128 174.381 175.510 -0.002 0.000 1.242 490 N CA -0.015 53.024 53.050 -0.018 0.000 0.904 490 N CB 0.251 38.733 38.487 -0.009 0.000 1.206 490 N HN -0.036 nan 8.380 nan 0.000 0.510 491 K N -1.093 119.305 120.400 -0.004 0.000 2.433 491 K HA 0.338 4.665 4.320 0.013 0.000 0.252 491 K C -0.755 175.871 176.600 0.044 0.000 1.015 491 K CA -0.959 55.349 56.287 0.035 0.000 0.860 491 K CB 1.626 34.175 32.500 0.081 0.000 1.359 491 K HN -0.081 nan 8.250 nan 0.000 0.452 492 S N 0.704 116.437 115.700 0.055 0.000 2.509 492 S HA 0.044 4.522 4.470 0.013 0.000 0.287 492 S C -0.643 173.975 174.600 0.029 0.000 1.248 492 S CA 0.394 58.612 58.200 0.031 0.000 1.089 492 S CB -0.170 63.041 63.200 0.018 0.000 0.900 492 S HN 0.619 nan 8.310 nan 0.000 0.496 493 Y N 4.198 124.378 120.300 -0.199 0.000 2.984 493 Y HA 0.352 4.910 4.550 0.014 0.000 0.129 493 Y C -0.788 174.943 175.900 -0.282 0.000 0.904 493 Y CA -0.507 57.371 58.100 -0.369 0.000 1.892 493 Y CB 0.180 38.326 38.460 -0.524 0.000 1.267 493 Y HN 0.590 nan 8.280 nan 0.000 0.255 494 Y N 2.866 123.214 120.300 0.080 0.000 2.336 494 Y HA 0.322 4.880 4.550 0.013 0.000 0.331 494 Y C -2.203 173.671 175.900 -0.043 0.000 1.211 494 Y CA -2.821 55.271 58.100 -0.013 0.000 1.346 494 Y CB -0.429 38.075 38.460 0.073 0.000 1.271 494 Y HN 0.055 nan 8.280 nan 0.000 0.538 495 P HA 0.175 nan 4.420 nan 0.000 0.281 495 P C -0.693 176.611 177.300 0.006 0.000 1.252 495 P CA -0.330 62.834 63.100 0.108 0.000 0.778 495 P CB 0.536 32.253 31.700 0.028 0.000 0.895 496 L N 2.163 123.413 121.223 0.045 0.000 2.461 496 L HA 0.099 4.447 4.340 0.013 0.000 0.272 496 L C 1.688 178.492 176.870 -0.111 0.000 1.197 496 L CA 0.317 55.084 54.840 -0.122 0.000 0.836 496 L CB 0.217 42.221 42.059 -0.091 0.000 1.105 496 L HN 0.516 nan 8.230 nan 0.000 0.477 497 T N -1.610 112.852 114.554 -0.153 0.000 3.014 497 T HA 0.150 4.508 4.350 0.013 0.000 0.250 497 T C 0.383 175.048 174.700 -0.057 0.000 1.060 497 T CA -0.070 61.970 62.100 -0.099 0.000 1.040 497 T CB 0.352 69.146 68.868 -0.123 0.000 0.971 497 T HN 0.530 nan 8.240 nan 0.000 0.497 498 K N -0.069 120.283 120.400 -0.079 0.000 2.557 498 K HA 0.604 4.932 4.320 0.013 0.000 0.261 498 K C -2.602 173.950 176.600 -0.080 0.000 0.932 498 K CA -0.990 55.253 56.287 -0.072 0.000 0.829 498 K CB 2.237 34.719 32.500 -0.030 0.000 1.358 498 K HN 0.113 nan 8.250 nan 0.000 0.430 499 L N 2.395 123.569 121.223 -0.081 0.000 2.562 499 L HA 0.566 4.914 4.340 0.013 0.000 0.266 499 L C -1.873 174.926 176.870 -0.118 0.000 0.949 499 L CA 0.141 54.967 54.840 -0.023 0.000 0.879 499 L CB 2.018 44.119 42.059 0.070 0.000 1.278 499 L HN 0.698 nan 8.230 nan 0.000 0.404 500 S N 4.519 120.118 115.700 -0.169 0.000 2.546 500 S HA 0.766 5.244 4.470 0.013 0.000 0.274 500 S C -0.850 173.592 174.600 -0.263 0.000 1.121 500 S CA -0.801 57.149 58.200 -0.416 0.000 0.887 500 S CB 1.727 64.748 63.200 -0.297 0.000 1.094 500 S HN 0.851 nan 8.310 nan 0.000 0.474 501 M N 2.464 121.837 119.600 -0.379 0.000 2.364 501 M HA 0.603 5.091 4.480 0.013 0.000 0.334 501 M C -1.485 174.759 176.300 -0.092 0.000 1.107 501 M CA 0.087 55.318 55.300 -0.115 0.000 0.988 501 M CB 1.772 34.384 32.600 0.019 0.000 1.673 501 M HN 0.900 nan 8.290 nan 0.000 0.441 502 T N 5.770 120.308 114.554 -0.025 0.000 2.909 502 T HA 0.672 5.030 4.350 0.013 0.000 0.299 502 T C -0.830 173.873 174.700 0.005 0.000 1.073 502 T CA -0.669 61.429 62.100 -0.003 0.000 0.999 502 T CB 1.614 70.479 68.868 -0.005 0.000 1.098 502 T HN 0.695 nan 8.240 nan 0.000 0.477 503 I N 0.204 120.786 120.570 0.019 0.000 2.498 503 I HA 0.820 4.998 4.170 0.013 0.000 0.290 503 I C -0.094 175.873 176.117 -0.250 0.000 1.032 503 I CA -0.802 60.461 61.300 -0.062 0.000 1.073 503 I CB 2.131 40.161 38.000 0.051 0.000 1.251 503 I HN 0.733 nan 8.210 nan 0.000 0.426 504 T N 0.634 114.949 114.554 -0.399 0.000 2.693 504 T HA 0.469 4.827 4.350 0.013 0.000 0.278 504 T C -0.130 174.198 174.700 -0.620 0.000 0.994 504 T CA -0.941 60.857 62.100 -0.503 0.000 1.033 504 T CB 1.006 69.764 68.868 -0.184 0.000 1.342 504 T HN 0.686 nan 8.240 nan 0.000 0.538 505 N N 0.565 119.048 118.700 -0.362 0.000 2.556 505 N HA -0.136 4.612 4.740 0.013 0.000 0.288 505 N C -1.571 173.795 175.510 -0.240 0.000 1.226 505 N CA 0.446 53.377 53.050 -0.199 0.000 0.719 505 N CB -1.218 37.201 38.487 -0.113 0.000 0.923 505 N HN 0.541 nan 8.380 nan 0.000 0.544 506 F N 0.881 120.864 119.950 0.056 0.000 2.420 506 F HA 0.265 4.800 4.527 0.013 0.000 0.342 506 F C 1.098 176.923 175.800 0.042 0.000 1.113 506 F CA -0.788 57.249 58.000 0.061 0.000 1.059 506 F CB 0.952 39.991 39.000 0.065 0.000 1.128 506 F HN 0.028 nan 8.300 nan 0.000 0.475 507 D N 4.855 125.407 120.400 0.254 0.000 2.479 507 D HA 0.178 4.826 4.640 0.013 0.000 0.218 507 D C 0.558 176.929 176.300 0.119 0.000 1.131 507 D CA -0.174 53.913 54.000 0.145 0.000 0.916 507 D CB 0.949 41.819 40.800 0.117 0.000 1.022 507 D HN 0.313 nan 8.370 nan 0.000 0.515 508 I N 0.969 121.585 120.570 0.077 0.000 3.205 508 I HA 0.073 4.251 4.170 0.013 0.000 0.283 508 I C 0.989 177.119 176.117 0.021 0.000 1.157 508 I CA -0.461 60.853 61.300 0.024 0.000 1.675 508 I CB -1.657 36.306 38.000 -0.062 0.000 1.241 508 I HN 0.199 nan 8.210 nan 0.000 0.669 509 I N 0.000 120.594 120.570 0.040 0.000 2.984 509 I HA 0.000 4.178 4.170 0.013 0.000 0.288 509 I CA 0.000 61.319 61.300 0.032 0.000 1.566 509 I CB 0.000 38.022 38.000 0.037 0.000 1.214 509 I HN 0.000 nan 8.210 nan 0.000 0.494