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 1wf4_1_n DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.556 177.584 -0.047 0.000 1.274 3 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 3 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 4 K N 0.452 120.826 120.400 -0.044 0.000 2.627 4 K HA 0.723 5.043 4.320 0.000 0.000 0.269 4 K C -0.243 176.325 176.600 -0.053 0.000 1.029 4 K CA -0.518 55.732 56.287 -0.061 0.000 1.026 4 K CB 1.201 33.670 32.500 -0.052 0.000 1.350 4 K HN 0.956 nan 8.250 nan 0.000 0.506 5 I N 0.819 121.353 120.570 -0.061 0.000 2.637 5 I HA 0.185 4.355 4.170 0.000 0.000 0.285 5 I C -1.537 174.542 176.117 -0.062 0.000 1.222 5 I CA -0.492 60.782 61.300 -0.043 0.000 1.067 5 I CB 0.736 38.710 38.000 -0.043 0.000 1.279 5 I HN 0.350 nan 8.210 nan 0.000 0.441 6 L N 7.193 128.389 121.223 -0.044 0.000 2.418 6 L HA 0.664 5.004 4.340 0.000 0.000 0.265 6 L C -0.679 176.117 176.870 -0.123 0.000 1.143 6 L CA -0.687 54.070 54.840 -0.138 0.000 0.809 6 L CB 1.631 43.660 42.059 -0.049 0.000 1.124 6 L HN 0.355 nan 8.230 nan 0.000 0.456 7 V N 2.238 121.942 119.914 -0.351 0.000 2.752 7 V HA 0.419 4.540 4.120 0.000 0.000 0.302 7 V C -0.810 175.085 176.094 -0.331 0.000 1.133 7 V CA -0.546 61.664 62.300 -0.151 0.000 0.919 7 V CB 1.792 33.570 31.823 -0.076 0.000 1.026 7 V HN 0.428 nan 8.190 nan 0.000 0.429 8 F N 0.559 120.511 119.950 0.003 0.000 2.671 8 F HA 0.630 5.157 4.527 0.000 0.000 0.373 8 F C 1.164 176.966 175.800 0.003 0.000 1.122 8 F CA -0.630 57.371 58.000 0.002 0.000 1.082 8 F CB 0.337 39.337 39.000 0.001 0.000 1.399 8 F HN 0.588 nan 8.300 nan 0.000 0.509 9 D N 0.181 120.722 120.400 0.235 0.000 3.488 9 D HA -0.334 4.306 4.640 0.000 0.000 0.167 9 D C 1.410 177.756 176.300 0.077 0.000 1.091 9 D CA 1.626 55.700 54.000 0.122 0.000 0.905 9 D CB -0.589 40.272 40.800 0.100 0.000 0.481 9 D HN 0.775 nan 8.370 nan 0.000 0.457 10 E N 0.749 120.984 120.200 0.058 0.000 2.130 10 E HA -0.212 4.138 4.350 0.000 0.000 0.196 10 E C 2.108 178.732 176.600 0.040 0.000 0.998 10 E CA 1.439 57.863 56.400 0.041 0.000 0.806 10 E CB -0.229 29.490 29.700 0.032 0.000 0.738 10 E HN 0.433 nan 8.360 nan 0.000 0.459 11 A N 1.263 124.116 122.820 0.054 0.000 1.884 11 A HA -0.277 4.043 4.320 0.000 0.000 0.219 11 A C 2.379 179.984 177.584 0.034 0.000 1.197 11 A CA 2.426 54.492 52.037 0.050 0.000 0.637 11 A CB -0.988 18.057 19.000 0.075 0.000 0.827 11 A HN 0.415 nan 8.150 nan 0.000 0.450 12 A N -0.597 122.242 122.820 0.032 0.000 1.845 12 A HA -0.166 4.154 4.320 0.000 0.000 0.215 12 A C 2.220 179.807 177.584 0.004 0.000 1.195 12 A CA 1.656 53.694 52.037 0.002 0.000 0.616 12 A CB -0.586 18.399 19.000 -0.025 0.000 0.832 12 A HN 0.548 nan 8.150 nan 0.000 0.443 13 R N -1.008 119.499 120.500 0.012 0.000 2.117 13 R HA -0.136 4.204 4.340 0.000 0.000 0.243 13 R C 2.359 178.665 176.300 0.010 0.000 1.143 13 R CA 1.480 57.586 56.100 0.010 0.000 0.968 13 R CB -0.289 30.020 30.300 0.015 0.000 0.863 13 R HN 0.332 nan 8.270 nan 0.000 0.444 14 R N 0.166 120.674 120.500 0.014 0.000 2.092 14 R HA 0.006 4.346 4.340 0.000 0.000 0.231 14 R C 2.178 178.484 176.300 0.010 0.000 1.119 14 R CA 1.354 57.462 56.100 0.012 0.000 0.970 14 R CB -0.731 29.578 30.300 0.015 0.000 0.864 14 R HN 0.251 nan 8.270 nan 0.000 0.440 15 A N 1.487 124.312 122.820 0.010 0.000 1.858 15 A HA -0.123 4.197 4.320 0.000 0.000 0.216 15 A C 2.410 179.997 177.584 0.005 0.000 1.190 15 A CA 1.182 53.224 52.037 0.008 0.000 0.617 15 A CB -0.720 18.285 19.000 0.008 0.000 0.827 15 A HN 0.180 nan 8.150 nan 0.000 0.443 16 L N -0.719 120.505 121.223 0.003 0.000 1.990 16 L HA -0.279 4.061 4.340 0.000 0.000 0.213 16 L C 2.734 179.605 176.870 0.002 0.000 1.072 16 L CA 2.127 56.968 54.840 0.001 0.000 0.755 16 L CB -0.688 41.371 42.059 -0.001 0.000 0.889 16 L HN 0.665 nan 8.230 nan 0.000 0.432 17 E N 0.471 120.673 120.200 0.004 0.000 2.097 17 E HA -0.282 4.068 4.350 0.000 0.000 0.196 17 E C 2.327 178.929 176.600 0.003 0.000 1.000 17 E CA 1.439 57.841 56.400 0.004 0.000 0.804 17 E CB 0.016 29.719 29.700 0.006 0.000 0.740 17 E HN 0.354 nan 8.360 nan 0.000 0.454 18 R N -0.412 120.090 120.500 0.004 0.000 2.091 18 R HA -0.132 4.208 4.340 0.000 0.000 0.238 18 R C 2.520 178.820 176.300 0.000 0.000 1.136 18 R CA 1.289 57.391 56.100 0.002 0.000 0.959 18 R CB -0.528 29.774 30.300 0.003 0.000 0.856 18 R HN 0.324 nan 8.270 nan 0.000 0.437 19 G N 0.261 109.061 108.800 -0.000 0.000 2.414 19 G HA2 -0.213 3.747 3.960 0.000 0.000 0.215 19 G HA3 -0.213 3.747 3.960 0.000 0.000 0.215 19 G C 1.468 176.367 174.900 -0.002 0.000 1.188 19 G CA 0.754 45.853 45.100 -0.002 0.000 0.783 19 G HN 0.132 nan 8.290 nan 0.000 0.537 20 V N 1.761 121.675 119.914 -0.000 0.000 2.278 20 V HA -0.281 3.839 4.120 0.000 0.000 0.251 20 V C 2.689 178.783 176.094 0.000 0.000 1.062 20 V CA 2.100 64.400 62.300 0.000 0.000 1.038 20 V CB -0.469 31.355 31.823 0.002 0.000 0.646 20 V HN 0.372 nan 8.190 nan 0.000 0.447 21 N N 0.041 118.741 118.700 0.001 0.000 2.188 21 N HA -0.092 4.648 4.740 0.000 0.000 0.184 21 N C 1.962 177.471 175.510 -0.001 0.000 1.018 21 N CA 1.532 54.583 53.050 0.001 0.000 0.858 21 N CB -0.398 38.090 38.487 0.002 0.000 0.989 21 N HN 0.502 nan 8.380 nan 0.000 0.426 22 A N 1.243 124.062 122.820 -0.002 0.000 1.873 22 A HA -0.149 4.171 4.320 0.000 0.000 0.218 22 A C 2.551 180.133 177.584 -0.004 0.000 1.193 22 A CA 1.756 53.791 52.037 -0.004 0.000 0.629 22 A CB -0.946 18.050 19.000 -0.007 0.000 0.826 22 A HN 0.098 nan 8.150 nan 0.000 0.447 23 V N -0.304 119.608 119.914 -0.004 0.000 2.216 23 V HA -0.220 3.900 4.120 0.000 0.000 0.243 23 V C 3.076 179.169 176.094 -0.002 0.000 1.044 23 V CA 2.087 64.385 62.300 -0.003 0.000 0.995 23 V CB -1.557 30.264 31.823 -0.003 0.000 0.633 23 V HN 0.663 nan 8.190 nan 0.000 0.446 24 A N 0.717 123.537 122.820 -0.000 0.000 1.929 24 A HA -0.342 3.978 4.320 0.000 0.000 0.221 24 A C 2.005 179.590 177.584 0.001 0.000 1.211 24 A CA 2.599 54.637 52.037 0.001 0.000 0.657 24 A CB -0.933 18.068 19.000 0.002 0.000 0.827 24 A HN 0.662 nan 8.150 nan 0.000 0.462 25 N N -0.168 118.533 118.700 0.001 0.000 2.309 25 N HA -0.036 4.704 4.740 0.000 0.000 0.182 25 N C 1.795 177.305 175.510 0.001 0.000 1.018 25 N CA 1.382 54.432 53.050 0.001 0.000 0.876 25 N CB -0.450 38.038 38.487 0.001 0.000 0.972 25 N HN 0.548 nan 8.380 nan 0.000 0.434 26 A N 0.485 123.304 122.820 -0.001 0.000 1.930 26 A HA 0.034 4.354 4.320 0.000 0.000 0.215 26 A C 2.470 180.053 177.584 -0.001 0.000 1.176 26 A CA 0.712 52.747 52.037 -0.002 0.000 0.632 26 A CB -0.409 18.588 19.000 -0.004 0.000 0.819 26 A HN 0.067 nan 8.150 nan 0.000 0.445 27 V N 1.530 121.444 119.914 -0.001 0.000 2.283 27 V HA -0.255 3.865 4.120 0.000 0.000 0.243 27 V C 2.522 178.617 176.094 0.002 0.000 1.039 27 V CA 2.207 64.507 62.300 0.000 0.000 1.016 27 V CB -0.763 31.060 31.823 0.000 0.000 0.650 27 V HN 0.828 nan 8.190 nan 0.000 0.449 28 K N 1.713 122.115 120.400 0.003 0.000 2.281 28 K HA -0.139 4.181 4.320 0.000 0.000 0.203 28 K C 1.721 178.324 176.600 0.006 0.000 1.046 28 K CA 1.813 58.102 56.287 0.004 0.000 0.938 28 K CB -0.864 31.639 32.500 0.005 0.000 0.737 28 K HN 0.518 nan 8.250 nan 0.000 0.458 29 V N -0.064 119.854 119.914 0.006 0.000 3.383 29 V HA -0.057 4.063 4.120 0.000 0.000 0.272 29 V C 1.650 177.748 176.094 0.007 0.000 1.181 29 V CA 1.460 63.765 62.300 0.008 0.000 1.171 29 V CB -1.036 30.791 31.823 0.007 0.000 0.800 29 V HN 0.584 nan 8.190 nan 0.000 0.515 30 T N -3.110 111.446 114.554 0.004 0.000 2.975 30 T HA 0.326 4.676 4.350 0.000 0.000 0.257 30 T C 0.478 175.178 174.700 0.000 0.000 1.003 30 T CA -0.111 61.989 62.100 0.002 0.000 0.932 30 T CB -0.009 68.858 68.868 -0.001 0.000 1.087 30 T HN 0.361 nan 8.240 nan 0.000 0.512 31 L N 2.989 124.212 121.223 0.001 0.000 2.525 31 L HA 0.463 4.803 4.340 0.000 0.000 0.278 31 L C 0.885 177.751 176.870 -0.007 0.000 1.218 31 L CA 2.053 56.892 54.840 -0.002 0.000 0.878 31 L CB -0.575 41.484 42.059 -0.000 0.000 1.127 31 L HN 0.785 nan 8.230 nan 0.000 0.492 32 G N 3.600 112.390 108.800 -0.016 0.000 2.756 32 G HA2 -0.176 3.784 3.960 0.000 0.000 0.678 32 G HA3 -0.176 3.784 3.960 0.000 0.000 0.678 32 G C -1.788 173.091 174.900 -0.035 0.000 1.349 32 G CA -0.441 44.641 45.100 -0.030 0.000 0.847 32 G HN 0.556 nan 8.290 nan 0.000 0.548 33 P HA -0.034 nan 4.420 nan 0.000 0.220 33 P C 1.103 178.378 177.300 -0.042 0.000 1.144 33 P CA 1.154 64.217 63.100 -0.061 0.000 0.800 33 P CB 0.102 31.740 31.700 -0.104 0.000 0.772 34 R N -0.884 119.599 120.500 -0.029 0.000 2.734 34 R HA 0.308 4.648 4.340 0.000 0.000 0.395 34 R C 0.619 176.923 176.300 0.007 0.000 1.096 34 R CA -0.350 55.747 56.100 -0.005 0.000 1.071 34 R CB -0.026 30.282 30.300 0.013 0.000 1.348 34 R HN 0.045 nan 8.270 nan 0.000 0.600 35 G N 1.322 110.122 108.800 0.000 0.000 2.568 35 G HA2 -0.024 3.936 3.960 0.000 0.000 0.231 35 G HA3 -0.024 3.936 3.960 0.000 0.000 0.231 35 G C 0.288 175.192 174.900 0.008 0.000 1.261 35 G CA -0.269 44.833 45.100 0.004 0.000 0.855 35 G HN 0.094 nan 8.290 nan 0.000 0.576 36 R N 0.351 120.857 120.500 0.010 0.000 2.541 36 R HA 0.164 4.504 4.340 0.000 0.000 0.263 36 R C 0.243 176.545 176.300 0.003 0.000 1.112 36 R CA -0.609 55.496 56.100 0.009 0.000 1.170 36 R CB 0.359 30.666 30.300 0.012 0.000 1.167 36 R HN 0.674 nan 8.270 nan 0.000 0.582 37 N N -0.542 118.159 118.700 0.001 0.000 2.488 37 N HA 0.208 4.948 4.740 0.000 0.000 0.274 37 N C -0.910 174.598 175.510 -0.004 0.000 1.111 37 N CA -0.326 52.722 53.050 -0.003 0.000 0.974 37 N CB 1.217 39.702 38.487 -0.004 0.000 1.089 37 N HN 0.063 nan 8.380 nan 0.000 0.465 38 V N 2.767 122.677 119.914 -0.007 0.000 2.495 38 V HA 0.292 4.412 4.120 0.000 0.000 0.298 38 V C -0.115 175.973 176.094 -0.009 0.000 1.031 38 V CA -0.790 61.505 62.300 -0.007 0.000 0.871 38 V CB 1.840 33.659 31.823 -0.007 0.000 0.988 38 V HN 0.322 nan 8.190 nan 0.000 0.432 39 V N 6.531 126.439 119.914 -0.009 0.000 2.407 39 V HA 0.478 4.598 4.120 0.000 0.000 0.278 39 V C -0.449 175.638 176.094 -0.011 0.000 1.037 39 V CA -0.403 61.891 62.300 -0.010 0.000 0.900 39 V CB 1.360 33.178 31.823 -0.010 0.000 0.983 39 V HN 0.578 nan 8.190 nan 0.000 0.459 40 L N 5.124 126.340 121.223 -0.011 0.000 2.362 40 L HA 0.540 4.880 4.340 0.000 0.000 0.275 40 L C 0.016 176.880 176.870 -0.010 0.000 0.998 40 L CA -0.318 54.516 54.840 -0.011 0.000 0.820 40 L CB 1.873 43.925 42.059 -0.011 0.000 1.270 40 L HN 0.817 nan 8.230 nan 0.000 0.415 41 E N 3.027 123.220 120.200 -0.011 0.000 2.191 41 E HA 0.504 4.854 4.350 0.000 0.000 0.278 41 E C -1.085 175.513 176.600 -0.005 0.000 0.972 41 E CA -0.994 55.400 56.400 -0.011 0.000 0.804 41 E CB 1.433 31.121 29.700 -0.019 0.000 1.110 41 E HN 0.183 nan 8.360 nan 0.000 0.394 42 K N 3.249 123.654 120.400 0.007 0.000 2.156 42 K HA 0.192 4.512 4.320 0.000 0.000 0.271 42 K C 0.523 177.136 176.600 0.022 0.000 0.995 42 K CA -0.592 55.716 56.287 0.035 0.000 0.890 42 K CB 1.447 33.982 32.500 0.058 0.000 1.073 42 K HN 0.567 nan 8.250 nan 0.000 0.454 43 K N 1.145 121.559 120.400 0.022 0.000 2.059 43 K HA -0.176 4.144 4.320 0.000 0.000 0.212 43 K C 1.384 177.794 176.600 -0.316 0.000 1.050 43 K CA 1.923 58.116 56.287 -0.157 0.000 0.927 43 K CB -0.130 32.249 32.500 -0.201 0.000 0.714 43 K HN 0.354 nan 8.250 nan 0.000 0.447 44 F N 0.050 119.990 119.950 -0.017 0.000 2.387 44 F HA 0.180 4.707 4.527 0.000 0.000 0.278 44 F C 1.817 177.608 175.800 -0.015 0.000 1.010 44 F CA -0.002 57.989 58.000 -0.015 0.000 1.236 44 F CB -1.122 37.870 39.000 -0.015 0.000 1.137 44 F HN -0.055 nan 8.300 nan 0.000 0.604 45 G N 0.500 109.424 108.800 0.206 0.000 2.716 45 G HA2 0.308 4.268 3.960 0.000 0.000 0.251 45 G HA3 0.308 4.268 3.960 0.000 0.000 0.251 45 G C 0.204 175.135 174.900 0.052 0.000 1.224 45 G CA 0.015 45.173 45.100 0.097 0.000 0.891 45 G HN 0.374 nan 8.290 nan 0.000 0.561 46 S N 0.863 116.581 115.700 0.029 0.000 2.626 46 S HA 0.441 4.911 4.470 0.000 0.000 0.257 46 S C -1.881 172.723 174.600 0.007 0.000 1.288 46 S CA -0.838 57.369 58.200 0.012 0.000 0.980 46 S CB 1.023 64.227 63.200 0.007 0.000 0.975 46 S HN 0.633 nan 8.310 nan 0.000 0.577 47 P HA 0.233 nan 4.420 nan 0.000 0.270 47 P C -0.646 176.651 177.300 -0.006 0.000 1.223 47 P CA -0.120 62.977 63.100 -0.005 0.000 0.785 47 P CB 0.239 31.934 31.700 -0.008 0.000 0.923 48 T N 1.346 115.895 114.554 -0.008 0.000 2.908 48 T HA 0.663 5.013 4.350 0.000 0.000 0.290 48 T C 0.107 174.799 174.700 -0.014 0.000 1.034 48 T CA -0.518 61.575 62.100 -0.012 0.000 1.010 48 T CB 0.890 69.751 68.868 -0.013 0.000 1.068 48 T HN 0.437 nan 8.240 nan 0.000 0.481 49 I N -0.570 119.990 120.570 -0.017 0.000 2.545 49 I HA 0.841 5.011 4.170 0.000 0.000 0.292 49 I C -0.609 175.495 176.117 -0.021 0.000 1.040 49 I CA -0.541 60.749 61.300 -0.016 0.000 1.068 49 I CB 2.321 40.312 38.000 -0.014 0.000 1.251 49 I HN 0.490 nan 8.210 nan 0.000 0.424 50 T N 3.672 118.214 114.554 -0.020 0.000 2.742 50 T HA 0.559 4.909 4.350 0.000 0.000 0.282 50 T C 0.079 174.768 174.700 -0.018 0.000 1.025 50 T CA -0.778 61.308 62.100 -0.024 0.000 1.020 50 T CB 2.036 70.889 68.868 -0.024 0.000 1.317 50 T HN 0.733 nan 8.240 nan 0.000 0.538 51 K N -0.193 120.196 120.400 -0.018 0.000 2.617 51 K HA 0.142 4.462 4.320 0.000 0.000 0.184 51 K C -0.981 175.614 176.600 -0.010 0.000 1.295 51 K CA -0.177 56.103 56.287 -0.012 0.000 1.112 51 K CB 0.834 33.327 32.500 -0.012 0.000 1.069 51 K HN 0.489 nan 8.250 nan 0.000 0.570 52 D N 0.245 120.637 120.400 -0.013 0.000 2.329 52 D HA 0.147 4.787 4.640 0.000 0.000 0.232 52 D C 0.927 177.225 176.300 -0.004 0.000 1.088 52 D CA -0.060 53.936 54.000 -0.007 0.000 0.835 52 D CB 1.736 42.526 40.800 -0.018 0.000 1.078 52 D HN 0.223 nan 8.370 nan 0.000 0.495 53 G N 2.886 111.687 108.800 0.002 0.000 2.446 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 53 G C 1.581 176.482 174.900 0.003 0.000 1.168 53 G CA 1.101 46.202 45.100 0.002 0.000 0.771 53 G HN 0.495 nan 8.290 nan 0.000 0.551 54 V N 0.878 120.796 119.914 0.008 0.000 2.332 54 V HA -0.201 3.919 4.120 0.000 0.000 0.248 54 V C 3.049 179.144 176.094 0.002 0.000 1.055 54 V CA 2.346 64.651 62.300 0.009 0.000 1.038 54 V CB -1.331 30.504 31.823 0.020 0.000 0.651 54 V HN 0.371 nan 8.190 nan 0.000 0.450 55 T N 0.492 115.043 114.554 -0.004 0.000 2.684 55 T HA -0.168 4.182 4.350 0.000 0.000 0.267 55 T C 1.984 176.678 174.700 -0.010 0.000 1.036 55 T CA 1.847 63.939 62.100 -0.013 0.000 1.148 55 T CB -0.311 68.541 68.868 -0.026 0.000 0.863 55 T HN 0.319 nan 8.240 nan 0.000 0.436 56 V N 1.774 121.683 119.914 -0.009 0.000 2.307 56 V HA -0.145 3.975 4.120 0.000 0.000 0.245 56 V C 2.924 179.015 176.094 -0.006 0.000 1.045 56 V CA 1.580 63.875 62.300 -0.008 0.000 1.024 56 V CB -1.330 30.489 31.823 -0.007 0.000 0.651 56 V HN 0.529 nan 8.190 nan 0.000 0.449 57 A N -0.144 122.674 122.820 -0.004 0.000 1.917 57 A HA -0.306 4.014 4.320 0.000 0.000 0.219 57 A C 2.299 179.881 177.584 -0.003 0.000 1.182 57 A CA 2.306 54.341 52.037 -0.003 0.000 0.633 57 A CB -0.526 18.474 19.000 0.000 0.000 0.819 57 A HN 0.557 nan 8.150 nan 0.000 0.448 58 K N -0.594 119.804 120.400 -0.003 0.000 2.063 58 K HA -0.133 4.187 4.320 0.000 0.000 0.208 58 K C 1.465 178.062 176.600 -0.006 0.000 1.048 58 K CA 1.354 57.639 56.287 -0.003 0.000 0.928 58 K CB -0.114 32.384 32.500 -0.002 0.000 0.713 58 K HN 0.385 nan 8.250 nan 0.000 0.442 59 E N 0.611 120.807 120.200 -0.007 0.000 2.511 59 E HA -0.016 4.334 4.350 0.000 0.000 0.196 59 E C -0.198 176.395 176.600 -0.011 0.000 1.066 59 E CA 0.255 56.649 56.400 -0.009 0.000 0.871 59 E CB 0.164 29.859 29.700 -0.009 0.000 0.863 59 E HN -0.019 nan 8.360 nan 0.000 0.520 60 V N 1.940 121.848 119.914 -0.010 0.000 2.368 60 V HA 0.175 4.295 4.120 0.000 0.000 0.266 60 V C 0.079 176.164 176.094 -0.016 0.000 1.045 60 V CA -0.173 62.119 62.300 -0.013 0.000 0.899 60 V CB 0.842 32.658 31.823 -0.010 0.000 1.006 60 V HN 0.026 nan 8.190 nan 0.000 0.470 61 E N 5.111 125.298 120.200 -0.021 0.000 2.281 61 E HA 0.496 4.846 4.350 0.000 0.000 0.266 61 E C -1.342 175.235 176.600 -0.039 0.000 0.893 61 E CA -0.651 55.731 56.400 -0.030 0.000 0.798 61 E CB 1.437 31.118 29.700 -0.030 0.000 1.245 61 E HN 0.602 nan 8.360 nan 0.000 0.410 62 L N 3.626 124.822 121.223 -0.045 0.000 2.399 62 L HA 0.340 4.680 4.340 0.000 0.000 0.266 62 L C 1.463 178.285 176.870 -0.080 0.000 1.114 62 L CA -0.498 54.312 54.840 -0.050 0.000 0.804 62 L CB 0.938 42.974 42.059 -0.039 0.000 1.146 62 L HN 0.700 nan 8.230 nan 0.000 0.451 63 E N 0.269 120.427 120.200 -0.071 0.000 2.051 63 E HA -0.157 4.193 4.350 0.000 0.000 0.192 63 E C 0.358 176.887 176.600 -0.120 0.000 0.991 63 E CA 0.843 57.190 56.400 -0.089 0.000 0.799 63 E CB 0.103 29.770 29.700 -0.054 0.000 0.748 63 E HN 0.604 nan 8.360 nan 0.000 0.449 64 D N 0.019 120.376 120.400 -0.071 0.000 2.383 64 D HA -0.069 4.571 4.640 0.000 0.000 0.252 64 D C 0.888 177.157 176.300 -0.052 0.000 1.166 64 D CA 0.167 54.143 54.000 -0.040 0.000 0.879 64 D CB 0.675 41.473 40.800 -0.004 0.000 1.164 64 D HN 0.171 nan 8.370 nan 0.000 0.462 65 H N 3.856 122.922 119.070 -0.007 0.000 2.265 65 H HA -0.156 4.400 4.556 0.000 0.000 0.295 65 H C 1.984 177.305 175.328 -0.012 0.000 1.084 65 H CA 1.278 57.320 56.048 -0.009 0.000 1.261 65 H CB 0.196 29.951 29.762 -0.011 0.000 1.360 65 H HN 0.498 nan 8.280 nan 0.000 0.487 66 L N 0.666 121.961 121.223 0.120 0.000 1.989 66 L HA -0.204 4.136 4.340 0.000 0.000 0.211 66 L C 2.591 179.478 176.870 0.028 0.000 1.071 66 L CA 1.455 56.327 54.840 0.053 0.000 0.749 66 L CB -0.487 41.592 42.059 0.032 0.000 0.890 66 L HN 0.331 nan 8.230 nan 0.000 0.431 67 E N -0.068 120.143 120.200 0.018 0.000 2.085 67 E HA -0.262 4.088 4.350 0.000 0.000 0.194 67 E C 1.878 178.477 176.600 -0.002 0.000 0.994 67 E CA 1.540 57.943 56.400 0.004 0.000 0.801 67 E CB -0.269 29.430 29.700 -0.002 0.000 0.743 67 E HN 0.430 nan 8.360 nan 0.000 0.453 68 N N 1.141 119.835 118.700 -0.010 0.000 2.120 68 N HA -0.141 4.599 4.740 0.000 0.000 0.188 68 N C 1.761 177.272 175.510 0.000 0.000 1.024 68 N CA 0.931 53.971 53.050 -0.018 0.000 0.852 68 N CB -0.106 38.350 38.487 -0.051 0.000 1.003 68 N HN 0.088 nan 8.380 nan 0.000 0.424 69 I N -0.226 120.354 120.570 0.017 0.000 2.185 69 I HA -0.264 3.906 4.170 0.000 0.000 0.246 69 I C 2.279 178.400 176.117 0.007 0.000 1.088 69 I CA 1.473 62.785 61.300 0.019 0.000 1.347 69 I CB -0.785 37.229 38.000 0.023 0.000 1.041 69 I HN 0.310 nan 8.210 nan 0.000 0.415 70 G N 0.272 109.074 108.800 0.004 0.000 2.404 70 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 70 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 70 G C 1.888 176.788 174.900 0.000 0.000 1.174 70 G CA 0.774 45.875 45.100 0.001 0.000 0.780 70 G HN 0.492 nan 8.290 nan 0.000 0.537 71 A N 0.184 123.003 122.820 -0.002 0.000 1.892 71 A HA -0.143 4.177 4.320 0.000 0.000 0.218 71 A C 2.432 180.015 177.584 -0.002 0.000 1.188 71 A CA 2.182 54.217 52.037 -0.003 0.000 0.631 71 A CB -0.436 18.560 19.000 -0.008 0.000 0.822 71 A HN 0.324 nan 8.150 nan 0.000 0.447 72 Q N -0.947 118.852 119.800 -0.001 0.000 2.046 72 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 72 Q C 2.109 178.110 176.000 0.003 0.000 0.975 72 Q CA 1.230 57.035 55.803 0.002 0.000 0.836 72 Q CB -0.868 27.873 28.738 0.005 0.000 0.896 72 Q HN 0.542 nan 8.270 nan 0.000 0.428 73 L N 0.580 121.805 121.223 0.003 0.000 2.081 73 L HA -0.189 4.151 4.340 0.000 0.000 0.212 73 L C 2.196 179.067 176.870 0.001 0.000 1.080 73 L CA 1.257 56.098 54.840 0.002 0.000 0.754 73 L CB -0.756 41.304 42.059 0.001 0.000 0.893 73 L HN 0.234 nan 8.230 nan 0.000 0.433 74 L N -0.735 120.488 121.223 0.001 0.000 1.988 74 L HA -0.192 4.148 4.340 0.000 0.000 0.207 74 L C 2.459 179.330 176.870 0.001 0.000 1.071 74 L CA 1.756 56.597 54.840 0.001 0.000 0.744 74 L CB -0.708 41.352 42.059 0.001 0.000 0.893 74 L HN 0.148 nan 8.230 nan 0.000 0.433 75 K N -0.397 120.004 120.400 0.001 0.000 2.059 75 K HA -0.231 4.089 4.320 0.000 0.000 0.212 75 K C 1.998 178.599 176.600 0.002 0.000 1.050 75 K CA 1.820 58.108 56.287 0.002 0.000 0.927 75 K CB -0.368 32.132 32.500 0.001 0.000 0.714 75 K HN 0.426 nan 8.250 nan 0.000 0.447 76 E N 0.593 120.795 120.200 0.003 0.000 2.007 76 E HA -0.183 4.167 4.350 0.000 0.000 0.203 76 E C 2.231 178.832 176.600 0.002 0.000 1.020 76 E CA 1.298 57.700 56.400 0.003 0.000 0.845 76 E CB -0.624 29.078 29.700 0.003 0.000 0.779 76 E HN 0.048 nan 8.360 nan 0.000 0.466 77 V N 1.844 121.759 119.914 0.002 0.000 2.380 77 V HA -0.307 3.814 4.120 0.000 0.000 0.251 77 V C 2.444 178.539 176.094 0.001 0.000 1.063 77 V CA 2.001 64.302 62.300 0.001 0.000 1.055 77 V CB -1.017 30.806 31.823 0.001 0.000 0.657 77 V HN 0.305 nan 8.190 nan 0.000 0.455 78 A N 0.784 123.605 122.820 0.002 0.000 1.873 78 A HA -0.197 4.123 4.320 0.000 0.000 0.215 78 A C 2.563 180.148 177.584 0.002 0.000 1.186 78 A CA 2.217 54.255 52.037 0.002 0.000 0.616 78 A CB -0.782 18.219 19.000 0.002 0.000 0.823 78 A HN 0.700 nan 8.150 nan 0.000 0.442 79 S N 1.016 116.718 115.700 0.002 0.000 2.402 79 S HA -0.187 4.283 4.470 0.000 0.000 0.229 79 S C 1.552 176.152 174.600 0.001 0.000 1.021 79 S CA 1.257 59.459 58.200 0.002 0.000 0.974 79 S CB -0.620 62.581 63.200 0.003 0.000 0.800 79 S HN 0.732 nan 8.310 nan 0.000 0.484 80 K N 1.047 121.447 120.400 0.000 0.000 2.773 80 K HA 0.127 4.447 4.320 0.000 0.000 0.222 80 K C 0.521 177.121 176.600 -0.001 0.000 0.985 80 K CA 0.817 57.104 56.287 -0.001 0.000 1.126 80 K CB -0.470 32.030 32.500 0.000 0.000 0.919 80 K HN 0.292 nan 8.250 nan 0.000 0.487 81 T N -0.379 114.175 114.554 -0.001 0.000 3.058 81 T HA -0.020 4.330 4.350 0.000 0.000 0.247 81 T C 1.384 176.083 174.700 -0.003 0.000 0.987 81 T CA -0.142 61.958 62.100 -0.001 0.000 1.062 81 T CB -0.094 68.774 68.868 -0.000 0.000 1.048 81 T HN 0.323 nan 8.240 nan 0.000 0.468 82 N N 1.688 120.387 118.700 -0.002 0.000 2.309 82 N HA -0.112 4.628 4.740 0.000 0.000 0.182 82 N C 0.771 176.277 175.510 -0.007 0.000 1.018 82 N CA 1.027 54.075 53.050 -0.003 0.000 0.876 82 N CB -0.098 38.389 38.487 0.002 0.000 0.972 82 N HN 0.222 nan 8.380 nan 0.000 0.434 83 D N -0.601 119.795 120.400 -0.006 0.000 2.312 83 D HA -0.018 4.622 4.640 0.000 0.000 0.211 83 D C 1.300 177.594 176.300 -0.010 0.000 0.964 83 D CA 0.556 54.550 54.000 -0.009 0.000 0.877 83 D CB 0.395 41.191 40.800 -0.008 0.000 0.924 83 D HN 0.139 nan 8.370 nan 0.000 0.515 84 V N -1.037 118.872 119.914 -0.007 0.000 3.432 84 V HA 0.482 4.602 4.120 0.000 0.000 0.298 84 V C 1.036 177.126 176.094 -0.008 0.000 1.464 84 V CA 0.497 62.793 62.300 -0.007 0.000 1.046 84 V CB 0.848 32.670 31.823 -0.003 0.000 0.887 84 V HN 0.165 nan 8.190 nan 0.000 0.441 85 A N -0.629 122.185 122.820 -0.010 0.000 2.736 85 A HA 0.541 4.861 4.320 0.000 0.000 0.222 85 A C 1.532 179.107 177.584 -0.016 0.000 1.267 85 A CA 0.667 52.697 52.037 -0.011 0.000 1.026 85 A CB 0.222 19.217 19.000 -0.008 0.000 1.281 85 A HN 1.268 nan 8.150 nan 0.000 0.577 86 G N -0.223 108.567 108.800 -0.016 0.000 2.225 86 G HA2 -0.084 3.876 3.960 0.000 0.000 0.267 86 G HA3 -0.084 3.876 3.960 0.000 0.000 0.267 86 G C -0.197 174.692 174.900 -0.019 0.000 1.024 86 G CA 1.229 46.316 45.100 -0.021 0.000 0.784 86 G HN 1.143 nan 8.290 nan 0.000 0.507 87 D N -3.417 116.977 120.400 -0.011 0.000 2.913 87 D HA 0.542 5.182 4.640 0.000 0.000 0.293 87 D C 0.810 177.107 176.300 -0.004 0.000 1.238 87 D CA 1.371 55.367 54.000 -0.007 0.000 0.738 87 D CB -0.291 40.502 40.800 -0.012 0.000 1.254 87 D HN 1.473 nan 8.370 nan 0.000 0.429 88 G N -0.025 108.773 108.800 -0.002 0.000 2.147 88 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 88 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 88 G C 0.979 175.879 174.900 0.000 0.000 1.005 88 G CA 1.219 46.318 45.100 -0.002 0.000 0.713 88 G HN 0.630 nan 8.290 nan 0.000 0.515 89 T N -0.746 113.809 114.554 0.002 0.000 2.812 89 T HA -0.018 4.332 4.350 0.000 0.000 0.264 89 T C 2.585 177.287 174.700 0.003 0.000 1.042 89 T CA 2.645 64.747 62.100 0.003 0.000 1.140 89 T CB -0.220 68.651 68.868 0.005 0.000 0.870 89 T HN 0.366 nan 8.240 nan 0.000 0.445 90 T N 1.097 115.654 114.554 0.004 0.000 2.777 90 T HA -0.073 4.277 4.350 0.000 0.000 0.266 90 T C 2.105 176.806 174.700 0.002 0.000 1.040 90 T CA 1.799 63.901 62.100 0.003 0.000 1.141 90 T CB -0.751 68.119 68.868 0.003 0.000 0.868 90 T HN 0.382 nan 8.240 nan 0.000 0.444 91 T N 1.831 116.386 114.554 0.001 0.000 2.759 91 T HA -0.069 4.281 4.350 0.000 0.000 0.269 91 T C 2.290 176.991 174.700 0.002 0.000 1.042 91 T CA 1.208 63.308 62.100 0.000 0.000 1.140 91 T CB -0.474 68.394 68.868 -0.001 0.000 0.864 91 T HN 0.426 nan 8.240 nan 0.000 0.455 92 A N 0.943 123.764 122.820 0.002 0.000 1.972 92 A HA -0.106 4.214 4.320 0.000 0.000 0.219 92 A C 2.523 180.108 177.584 0.002 0.000 1.169 92 A CA 2.026 54.064 52.037 0.002 0.000 0.635 92 A CB -1.079 17.922 19.000 0.002 0.000 0.810 92 A HN 0.490 nan 8.150 nan 0.000 0.446 93 T N -0.324 114.231 114.554 0.002 0.000 2.674 93 T HA -0.131 4.219 4.350 0.000 0.000 0.265 93 T C 1.896 176.598 174.700 0.003 0.000 1.039 93 T CA 1.573 63.674 62.100 0.002 0.000 1.150 93 T CB -0.574 68.296 68.868 0.002 0.000 0.864 93 T HN 0.138 nan 8.240 nan 0.000 0.427 94 V N 1.787 121.703 119.914 0.003 0.000 2.231 94 V HA -0.198 3.922 4.120 0.000 0.000 0.248 94 V C 2.575 178.671 176.094 0.004 0.000 1.054 94 V CA 1.758 64.061 62.300 0.004 0.000 1.015 94 V CB -0.811 31.015 31.823 0.004 0.000 0.638 94 V HN 0.438 nan 8.190 nan 0.000 0.444 95 L N -0.116 121.109 121.223 0.004 0.000 2.043 95 L HA -0.249 4.091 4.340 0.000 0.000 0.212 95 L C 2.710 179.583 176.870 0.005 0.000 1.075 95 L CA 1.807 56.650 54.840 0.005 0.000 0.752 95 L CB -0.908 41.154 42.059 0.005 0.000 0.891 95 L HN 0.408 nan 8.230 nan 0.000 0.432 96 A N -0.631 122.192 122.820 0.004 0.000 1.902 96 A HA -0.289 4.032 4.320 0.000 0.000 0.217 96 A C 2.278 179.864 177.584 0.004 0.000 1.181 96 A CA 1.892 53.931 52.037 0.004 0.000 0.623 96 A CB -0.615 18.387 19.000 0.003 0.000 0.818 96 A HN 0.504 nan 8.150 nan 0.000 0.443 97 Q N -0.485 119.318 119.800 0.004 0.000 2.014 97 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 97 Q C 2.267 178.270 176.000 0.005 0.000 0.993 97 Q CA 1.998 57.803 55.803 0.004 0.000 0.850 97 Q CB -0.406 28.334 28.738 0.004 0.000 0.916 97 Q HN 0.601 nan 8.270 nan 0.000 0.417 98 A N 1.077 123.900 122.820 0.005 0.000 1.849 98 A HA -0.241 4.079 4.320 0.000 0.000 0.217 98 A C 2.045 179.633 177.584 0.006 0.000 1.202 98 A CA 1.906 53.946 52.037 0.006 0.000 0.629 98 A CB -1.073 17.930 19.000 0.007 0.000 0.834 98 A HN 0.542 nan 8.150 nan 0.000 0.447 99 I N -0.272 120.302 120.570 0.006 0.000 2.194 99 I HA -0.269 3.901 4.170 0.000 0.000 0.246 99 I C 2.345 178.465 176.117 0.006 0.000 1.093 99 I CA 1.485 62.789 61.300 0.006 0.000 1.355 99 I CB -0.532 37.471 38.000 0.006 0.000 1.046 99 I HN 0.185 nan 8.210 nan 0.000 0.413 100 V N 0.584 120.502 119.914 0.005 0.000 2.295 100 V HA -0.273 3.847 4.120 0.000 0.000 0.246 100 V C 2.615 178.712 176.094 0.006 0.000 1.049 100 V CA 1.830 64.133 62.300 0.006 0.000 1.024 100 V CB -0.771 31.055 31.823 0.005 0.000 0.648 100 V HN 0.384 nan 8.190 nan 0.000 0.447 101 R N 0.061 120.565 120.500 0.006 0.000 2.096 101 R HA -0.180 4.160 4.340 0.000 0.000 0.229 101 R C 2.478 178.782 176.300 0.007 0.000 1.134 101 R CA 1.963 58.067 56.100 0.006 0.000 0.917 101 R CB -0.321 29.983 30.300 0.006 0.000 0.832 101 R HN 0.449 nan 8.270 nan 0.000 0.430 102 E N -0.405 119.799 120.200 0.007 0.000 2.130 102 E HA -0.170 4.180 4.350 0.000 0.000 0.196 102 E C 1.888 178.492 176.600 0.007 0.000 0.998 102 E CA 1.451 57.855 56.400 0.007 0.000 0.806 102 E CB -0.663 29.041 29.700 0.007 0.000 0.738 102 E HN 0.628 nan 8.360 nan 0.000 0.459 103 G N 1.372 110.177 108.800 0.007 0.000 2.459 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 103 G C 1.745 176.650 174.900 0.008 0.000 1.183 103 G CA 0.777 45.881 45.100 0.007 0.000 0.776 103 G HN 0.211 nan 8.290 nan 0.000 0.552 104 L N 0.229 121.457 121.223 0.008 0.000 2.141 104 L HA -0.034 4.306 4.340 0.000 0.000 0.209 104 L C 2.797 179.673 176.870 0.009 0.000 1.094 104 L CA 1.396 56.242 54.840 0.009 0.000 0.763 104 L CB -0.343 41.722 42.059 0.009 0.000 0.908 104 L HN 0.277 nan 8.230 nan 0.000 0.437 105 K N 0.505 120.910 120.400 0.008 0.000 1.985 105 K HA -0.193 4.127 4.320 0.000 0.000 0.210 105 K C 1.926 178.531 176.600 0.008 0.000 1.047 105 K CA 1.626 57.918 56.287 0.008 0.000 0.932 105 K CB -0.045 32.459 32.500 0.007 0.000 0.716 105 K HN 0.285 nan 8.250 nan 0.000 0.439 106 N N 0.405 119.110 118.700 0.008 0.000 2.223 106 N HA -0.131 4.609 4.740 0.000 0.000 0.185 106 N C 1.776 177.291 175.510 0.008 0.000 1.016 106 N CA 1.173 54.228 53.050 0.007 0.000 0.863 106 N CB 0.025 38.516 38.487 0.007 0.000 0.983 106 N HN 0.062 nan 8.380 nan 0.000 0.429 107 V N 1.445 121.364 119.914 0.009 0.000 2.515 107 V HA -0.121 3.999 4.120 0.000 0.000 0.250 107 V C 2.319 178.420 176.094 0.011 0.000 1.058 107 V CA 1.577 63.883 62.300 0.010 0.000 1.064 107 V CB -0.620 31.210 31.823 0.012 0.000 0.675 107 V HN 0.260 nan 8.190 nan 0.000 0.461 108 A N -0.325 122.501 122.820 0.010 0.000 2.119 108 A HA 0.220 4.540 4.320 0.000 0.000 0.216 108 A C 2.088 179.677 177.584 0.009 0.000 1.152 108 A CA 1.265 53.308 52.037 0.010 0.000 0.708 108 A CB -0.311 18.695 19.000 0.010 0.000 0.805 108 A HN 0.540 nan 8.150 nan 0.000 0.460 109 A N -1.874 120.951 122.820 0.008 0.000 2.345 109 A HA 0.461 4.781 4.320 0.000 0.000 0.225 109 A C 1.537 179.125 177.584 0.006 0.000 1.243 109 A CA 1.006 53.047 52.037 0.007 0.000 0.875 109 A CB -0.611 18.392 19.000 0.006 0.000 0.929 109 A HN 1.682 nan 8.150 nan 0.000 0.502 110 G N -1.932 106.872 108.800 0.007 0.000 2.179 110 G HA2 0.136 4.096 3.960 0.000 0.000 0.220 110 G HA3 0.136 4.096 3.960 0.000 0.000 0.220 110 G C 0.455 175.359 174.900 0.007 0.000 0.990 110 G CA 0.062 45.166 45.100 0.007 0.000 0.646 110 G HN 1.514 nan 8.290 nan 0.000 0.517 111 A N -0.034 122.790 122.820 0.007 0.000 2.445 111 A HA 0.585 4.905 4.320 0.000 0.000 0.242 111 A C 0.460 178.049 177.584 0.008 0.000 1.075 111 A CA 0.586 52.627 52.037 0.007 0.000 0.777 111 A CB 0.270 19.274 19.000 0.007 0.000 1.013 111 A HN 0.955 nan 8.150 nan 0.000 0.493 112 N N 2.036 120.741 118.700 0.007 0.000 2.430 112 N HA 0.289 5.029 4.740 0.000 0.000 0.265 112 N C -1.944 173.571 175.510 0.008 0.000 1.100 112 N CA -1.737 51.318 53.050 0.008 0.000 0.961 112 N CB 0.977 39.468 38.487 0.007 0.000 1.075 112 N HN 0.185 nan 8.380 nan 0.000 0.478 113 P HA -0.192 nan 4.420 nan 0.000 0.214 113 P C 1.321 178.626 177.300 0.009 0.000 1.163 113 P CA 1.360 64.466 63.100 0.010 0.000 0.889 113 P CB 0.166 31.873 31.700 0.012 0.000 0.790 114 L N -1.138 120.091 121.223 0.009 0.000 2.043 114 L HA -0.236 4.104 4.340 0.000 0.000 0.212 114 L C 2.505 179.379 176.870 0.006 0.000 1.075 114 L CA 1.923 56.767 54.840 0.007 0.000 0.752 114 L CB -1.458 40.605 42.059 0.007 0.000 0.891 114 L HN -0.019 nan 8.230 nan 0.000 0.432 115 A N 0.225 123.049 122.820 0.006 0.000 1.902 115 A HA -0.159 4.161 4.320 0.000 0.000 0.217 115 A C 2.290 179.878 177.584 0.006 0.000 1.181 115 A CA 1.380 53.421 52.037 0.006 0.000 0.623 115 A CB -0.677 18.326 19.000 0.006 0.000 0.818 115 A HN 0.355 nan 8.150 nan 0.000 0.443 116 L N -0.695 120.532 121.223 0.006 0.000 2.042 116 L HA -0.244 4.096 4.340 0.000 0.000 0.210 116 L C 2.641 179.515 176.870 0.006 0.000 1.076 116 L CA 2.087 56.931 54.840 0.006 0.000 0.749 116 L CB -0.469 41.594 42.059 0.007 0.000 0.893 116 L HN 0.507 nan 8.230 nan 0.000 0.432 117 K N 0.566 120.970 120.400 0.006 0.000 1.978 117 K HA -0.215 4.105 4.320 0.000 0.000 0.214 117 K C 2.231 178.834 176.600 0.005 0.000 1.049 117 K CA 1.594 57.884 56.287 0.005 0.000 0.939 117 K CB -0.088 32.415 32.500 0.005 0.000 0.721 117 K HN 0.108 nan 8.250 nan 0.000 0.441 118 R N -0.423 120.080 120.500 0.005 0.000 2.165 118 R HA -0.192 4.148 4.340 0.000 0.000 0.254 118 R C 2.453 178.756 176.300 0.005 0.000 1.153 118 R CA 1.649 57.751 56.100 0.004 0.000 0.971 118 R CB -0.766 29.537 30.300 0.004 0.000 0.878 118 R HN 0.481 nan 8.270 nan 0.000 0.449 119 G N 0.811 109.614 108.800 0.005 0.000 2.394 119 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 119 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 119 G C 1.460 176.363 174.900 0.005 0.000 1.165 119 G CA 0.404 45.507 45.100 0.005 0.000 0.784 119 G HN 0.170 nan 8.290 nan 0.000 0.535 120 I N 0.746 121.319 120.570 0.005 0.000 2.286 120 I HA -0.147 4.023 4.170 0.000 0.000 0.248 120 I C 2.707 178.827 176.117 0.005 0.000 1.115 120 I CA 1.113 62.417 61.300 0.006 0.000 1.392 120 I CB -0.240 37.764 38.000 0.005 0.000 1.065 120 I HN 0.292 nan 8.210 nan 0.000 0.418 121 E N 1.269 121.472 120.200 0.005 0.000 2.015 121 E HA -0.206 4.144 4.350 0.000 0.000 0.191 121 E C 2.143 178.746 176.600 0.005 0.000 0.991 121 E CA 1.060 57.463 56.400 0.004 0.000 0.802 121 E CB -0.142 29.560 29.700 0.004 0.000 0.759 121 E HN 0.437 nan 8.360 nan 0.000 0.447 122 K N 0.834 121.237 120.400 0.005 0.000 2.113 122 K HA -0.178 4.142 4.320 0.000 0.000 0.208 122 K C 2.241 178.844 176.600 0.006 0.000 1.047 122 K CA 1.164 57.454 56.287 0.005 0.000 0.928 122 K CB -0.237 32.266 32.500 0.005 0.000 0.716 122 K HN 0.077 nan 8.250 nan 0.000 0.446 123 A N 1.220 124.044 122.820 0.006 0.000 1.858 123 A HA -0.140 4.180 4.320 0.000 0.000 0.216 123 A C 2.451 180.040 177.584 0.007 0.000 1.190 123 A CA 1.562 53.603 52.037 0.007 0.000 0.617 123 A CB -0.800 18.204 19.000 0.007 0.000 0.827 123 A HN 0.070 nan 8.150 nan 0.000 0.443 124 V N 0.148 120.065 119.914 0.006 0.000 2.255 124 V HA -0.324 3.796 4.120 0.000 0.000 0.247 124 V C 2.423 178.521 176.094 0.006 0.000 1.051 124 V CA 2.443 64.746 62.300 0.006 0.000 1.018 124 V CB -0.973 30.854 31.823 0.005 0.000 0.641 124 V HN 0.652 nan 8.190 nan 0.000 0.445 125 E N 0.141 120.344 120.200 0.006 0.000 2.045 125 E HA -0.344 4.006 4.350 0.000 0.000 0.212 125 E C 2.327 178.931 176.600 0.006 0.000 1.039 125 E CA 1.716 58.119 56.400 0.006 0.000 0.860 125 E CB -0.491 29.212 29.700 0.005 0.000 0.776 125 E HN 0.584 nan 8.360 nan 0.000 0.467 126 A N 1.232 124.057 122.820 0.007 0.000 1.927 126 A HA -0.266 4.054 4.320 0.000 0.000 0.220 126 A C 2.363 179.952 177.584 0.009 0.000 1.185 126 A CA 2.317 54.359 52.037 0.008 0.000 0.639 126 A CB -0.841 18.164 19.000 0.008 0.000 0.820 126 A HN 0.365 nan 8.150 nan 0.000 0.451 127 A N -0.774 122.051 122.820 0.009 0.000 1.877 127 A HA 0.015 4.335 4.320 0.000 0.000 0.216 127 A C 2.257 179.846 177.584 0.009 0.000 1.186 127 A CA 1.810 53.852 52.037 0.010 0.000 0.620 127 A CB -1.021 17.984 19.000 0.009 0.000 0.822 127 A HN 0.443 nan 8.150 nan 0.000 0.443 128 V N 0.102 120.021 119.914 0.008 0.000 2.255 128 V HA -0.306 3.814 4.120 0.000 0.000 0.247 128 V C 2.524 178.623 176.094 0.008 0.000 1.051 128 V CA 2.405 64.709 62.300 0.007 0.000 1.018 128 V CB -0.852 30.975 31.823 0.006 0.000 0.641 128 V HN 0.784 nan 8.190 nan 0.000 0.445 129 E N 0.123 120.328 120.200 0.008 0.000 2.171 129 E HA -0.334 4.016 4.350 0.000 0.000 0.197 129 E C 2.115 178.721 176.600 0.009 0.000 0.997 129 E CA 1.762 58.167 56.400 0.008 0.000 0.810 129 E CB -0.032 29.672 29.700 0.007 0.000 0.738 129 E HN 0.501 nan 8.360 nan 0.000 0.467 130 K N 0.571 120.977 120.400 0.010 0.000 2.116 130 K HA -0.030 4.290 4.320 0.000 0.000 0.203 130 K C 1.821 178.428 176.600 0.012 0.000 1.052 130 K CA 1.061 57.355 56.287 0.012 0.000 0.952 130 K CB -0.182 32.327 32.500 0.014 0.000 0.729 130 K HN 0.181 nan 8.250 nan 0.000 0.446 131 I N 0.799 121.375 120.570 0.011 0.000 2.163 131 I HA -0.325 3.845 4.170 0.000 0.000 0.243 131 I C 2.112 178.235 176.117 0.009 0.000 1.085 131 I CA 1.434 62.740 61.300 0.010 0.000 1.347 131 I CB -0.305 37.700 38.000 0.008 0.000 1.044 131 I HN 0.151 nan 8.210 nan 0.000 0.408 132 K N 1.239 121.644 120.400 0.008 0.000 1.978 132 K HA -0.140 4.180 4.320 0.000 0.000 0.214 132 K C 2.166 178.772 176.600 0.009 0.000 1.049 132 K CA 1.669 57.961 56.287 0.008 0.000 0.939 132 K CB -0.445 32.059 32.500 0.007 0.000 0.721 132 K HN 0.284 nan 8.250 nan 0.000 0.441 133 A N 0.817 123.642 122.820 0.009 0.000 2.272 133 A HA -0.119 4.201 4.320 0.000 0.000 0.213 133 A C 1.730 179.321 177.584 0.012 0.000 1.183 133 A CA 1.070 53.113 52.037 0.010 0.000 0.719 133 A CB -0.219 18.787 19.000 0.010 0.000 0.771 133 A HN 0.234 nan 8.150 nan 0.000 0.484 134 L N -1.999 119.232 121.223 0.012 0.000 2.766 134 L HA 0.498 4.838 4.340 0.000 0.000 0.242 134 L C 1.017 177.895 176.870 0.013 0.000 1.136 134 L CA 0.555 55.404 54.840 0.015 0.000 0.933 134 L CB -0.038 42.032 42.059 0.017 0.000 1.241 134 L HN 0.233 nan 8.230 nan 0.000 0.522 135 A N 0.311 123.137 122.820 0.010 0.000 2.363 135 A HA 0.528 4.848 4.320 0.000 0.000 0.270 135 A C -0.174 177.415 177.584 0.008 0.000 1.121 135 A CA -0.285 51.757 52.037 0.008 0.000 0.800 135 A CB -0.068 18.936 19.000 0.006 0.000 1.052 135 A HN 0.209 nan 8.150 nan 0.000 0.493 136 I N 3.699 124.273 120.570 0.007 0.000 2.325 136 I HA 0.239 4.409 4.170 0.000 0.000 0.291 136 I C -2.176 173.944 176.117 0.004 0.000 1.019 136 I CA -1.898 59.406 61.300 0.006 0.000 1.302 136 I CB 1.530 39.533 38.000 0.006 0.000 1.401 136 I HN 0.412 nan 8.210 nan 0.000 0.485 137 P HA 0.098 nan 4.420 nan 0.000 0.271 137 P C -0.772 176.530 177.300 0.002 0.000 1.216 137 P CA -0.132 62.970 63.100 0.003 0.000 0.776 137 P CB 0.810 32.512 31.700 0.004 0.000 0.881 138 V N 4.085 123.999 119.914 0.001 0.000 2.305 138 V HA 0.207 4.327 4.120 0.000 0.000 0.275 138 V C 0.586 176.680 176.094 -0.001 0.000 1.020 138 V CA 0.142 62.442 62.300 -0.001 0.000 0.811 138 V CB 0.517 32.339 31.823 -0.002 0.000 1.031 138 V HN 0.622 nan 8.190 nan 0.000 0.439 139 E N 0.779 120.980 120.200 0.000 0.000 2.603 139 E HA 0.134 4.484 4.350 0.000 0.000 0.218 139 E C -0.123 176.478 176.600 0.001 0.000 0.878 139 E CA -0.418 55.982 56.400 0.001 0.000 1.348 139 E CB 0.828 30.529 29.700 0.002 0.000 1.318 139 E HN 0.607 nan 8.360 nan 0.000 0.673 140 D N 1.299 121.699 120.400 0.001 0.000 2.372 140 D HA -0.001 4.639 4.640 0.000 0.000 0.243 140 D C 1.165 177.465 176.300 0.000 0.000 1.297 140 D CA 0.212 54.212 54.000 0.001 0.000 0.958 140 D CB 0.998 41.798 40.800 0.000 0.000 1.114 140 D HN -0.068 nan 8.370 nan 0.000 0.496 141 R N 0.839 121.339 120.500 -0.000 0.000 2.055 141 R HA -0.048 4.292 4.340 0.000 0.000 0.226 141 R C 1.764 178.062 176.300 -0.002 0.000 1.135 141 R CA 1.510 57.610 56.100 -0.000 0.000 0.959 141 R CB -0.209 30.090 30.300 -0.000 0.000 0.854 141 R HN 0.255 nan 8.270 nan 0.000 0.431 142 K N 0.368 120.766 120.400 -0.002 0.000 2.057 142 K HA -0.067 4.253 4.320 0.000 0.000 0.207 142 K C 2.088 178.686 176.600 -0.004 0.000 1.049 142 K CA 1.425 57.711 56.287 -0.003 0.000 0.931 142 K CB -0.332 32.167 32.500 -0.002 0.000 0.714 142 K HN 0.283 nan 8.250 nan 0.000 0.440 143 A N 2.148 124.966 122.820 -0.002 0.000 1.848 143 A HA -0.236 4.084 4.320 0.000 0.000 0.217 143 A C 2.154 179.736 177.584 -0.005 0.000 1.220 143 A CA 1.846 53.882 52.037 -0.003 0.000 0.645 143 A CB -1.009 17.990 19.000 -0.001 0.000 0.842 143 A HN 0.223 nan 8.150 nan 0.000 0.451 144 I N -0.618 119.949 120.570 -0.005 0.000 2.236 144 I HA -0.336 3.834 4.170 0.000 0.000 0.249 144 I C 2.639 178.750 176.117 -0.011 0.000 1.102 144 I CA 2.104 63.400 61.300 -0.007 0.000 1.365 144 I CB -0.486 37.510 38.000 -0.006 0.000 1.051 144 I HN 0.609 nan 8.210 nan 0.000 0.420 145 E N 1.054 121.248 120.200 -0.010 0.000 2.028 145 E HA -0.224 4.126 4.350 0.000 0.000 0.191 145 E C 2.073 178.664 176.600 -0.014 0.000 0.988 145 E CA 1.227 57.619 56.400 -0.014 0.000 0.799 145 E CB 0.057 29.749 29.700 -0.013 0.000 0.755 145 E HN 0.493 nan 8.360 nan 0.000 0.447 146 E N 0.080 120.274 120.200 -0.010 0.000 2.058 146 E HA -0.206 4.145 4.350 0.000 0.000 0.194 146 E C 2.241 178.836 176.600 -0.008 0.000 0.997 146 E CA 1.465 57.860 56.400 -0.008 0.000 0.801 146 E CB -0.063 29.634 29.700 -0.005 0.000 0.746 146 E HN 0.127 nan 8.360 nan 0.000 0.450 147 V N 1.585 121.494 119.914 -0.008 0.000 2.231 147 V HA -0.349 3.771 4.120 0.000 0.000 0.248 147 V C 2.401 178.489 176.094 -0.009 0.000 1.054 147 V CA 2.164 64.459 62.300 -0.008 0.000 1.015 147 V CB -0.878 30.940 31.823 -0.009 0.000 0.638 147 V HN 0.384 nan 8.190 nan 0.000 0.444 148 A N -0.639 122.173 122.820 -0.012 0.000 1.908 148 A HA -0.256 4.064 4.320 0.000 0.000 0.218 148 A C 2.361 179.939 177.584 -0.010 0.000 1.181 148 A CA 2.606 54.635 52.037 -0.015 0.000 0.627 148 A CB -1.086 17.897 19.000 -0.028 0.000 0.818 148 A HN 0.550 nan 8.150 nan 0.000 0.445 149 T N 0.460 115.006 114.554 -0.013 0.000 2.720 149 T HA -0.149 4.201 4.350 0.000 0.000 0.268 149 T C 1.774 176.478 174.700 0.007 0.000 1.037 149 T CA 1.665 63.760 62.100 -0.009 0.000 1.144 149 T CB -0.444 68.418 68.868 -0.010 0.000 0.864 149 T HN 0.477 nan 8.240 nan 0.000 0.444 150 I N 1.618 122.190 120.570 0.003 0.000 2.162 150 I HA -0.141 4.029 4.170 0.000 0.000 0.238 150 I C 2.673 178.797 176.117 0.013 0.000 1.076 150 I CA 1.250 62.553 61.300 0.005 0.000 1.353 150 I CB -0.601 37.397 38.000 -0.004 0.000 1.063 150 I HN 0.233 nan 8.210 nan 0.000 0.408 151 S N 1.246 116.952 115.700 0.010 0.000 2.493 151 S HA -0.099 4.371 4.470 0.000 0.000 0.243 151 S C 1.795 176.421 174.600 0.043 0.000 0.991 151 S CA 1.050 59.258 58.200 0.014 0.000 0.957 151 S CB -0.403 62.799 63.200 0.003 0.000 0.756 151 S HN 0.531 nan 8.310 nan 0.000 0.521 152 A N 1.379 124.240 122.820 0.068 0.000 2.108 152 A HA 0.351 4.671 4.320 0.000 0.000 0.206 152 A C 0.895 178.573 177.584 0.157 0.000 1.212 152 A CA 0.245 52.377 52.037 0.157 0.000 0.843 152 A CB -0.356 18.737 19.000 0.154 0.000 0.902 152 A HN 0.560 nan 8.150 nan 0.000 0.477 153 N N 0.108 118.860 118.700 0.086 0.000 2.756 153 N HA -0.164 4.576 4.740 0.000 0.000 0.248 153 N C -1.453 174.115 175.510 0.095 0.000 1.062 153 N CA 0.756 53.847 53.050 0.068 0.000 0.696 153 N CB -0.638 37.881 38.487 0.054 0.000 0.946 153 N HN 0.451 nan 8.380 nan 0.000 0.548 154 D N -0.673 119.775 120.400 0.079 0.000 2.369 154 D HA 0.117 4.757 4.640 0.000 0.000 0.212 154 D C -2.009 174.292 176.300 0.001 0.000 1.326 154 D CA -0.909 53.128 54.000 0.062 0.000 0.933 154 D CB 1.489 42.363 40.800 0.124 0.000 1.516 154 D HN 0.030 nan 8.370 nan 0.000 0.557 155 P HA -0.119 nan 4.420 nan 0.000 0.220 155 P C 0.890 178.168 177.300 -0.037 0.000 1.148 155 P CA 0.987 64.077 63.100 -0.016 0.000 0.803 155 P CB 0.876 32.571 31.700 -0.007 0.000 0.782 156 E N 0.144 120.316 120.200 -0.046 0.000 2.008 156 E HA -0.080 4.270 4.350 0.000 0.000 0.191 156 E C 2.195 178.720 176.600 -0.125 0.000 0.986 156 E CA 1.046 57.406 56.400 -0.068 0.000 0.807 156 E CB -0.726 28.939 29.700 -0.058 0.000 0.766 156 E HN 0.006 nan 8.360 nan 0.000 0.450 157 V N 1.524 121.309 119.914 -0.214 0.000 2.546 157 V HA -0.228 3.892 4.120 0.000 0.000 0.254 157 V C 2.315 178.279 176.094 -0.217 0.000 1.076 157 V CA 1.883 63.965 62.300 -0.362 0.000 1.087 157 V CB -1.217 30.153 31.823 -0.756 0.000 0.674 157 V HN 0.425 nan 8.190 nan 0.000 0.470 158 G N -0.308 108.414 108.800 -0.130 0.000 2.421 158 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 158 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 158 G C 1.690 176.550 174.900 -0.066 0.000 1.171 158 G CA 0.647 45.701 45.100 -0.078 0.000 0.775 158 G HN 0.347 nan 8.290 nan 0.000 0.543 159 K N 0.289 120.653 120.400 -0.060 0.000 1.991 159 K HA -0.000 4.320 4.320 0.000 0.000 0.212 159 K C 2.632 179.208 176.600 -0.040 0.000 1.049 159 K CA 0.865 57.127 56.287 -0.040 0.000 0.932 159 K CB -0.906 31.574 32.500 -0.033 0.000 0.717 159 K HN 0.341 nan 8.250 nan 0.000 0.441 160 L N 0.730 121.914 121.223 -0.065 0.000 1.997 160 L HA -0.250 4.090 4.340 0.000 0.000 0.216 160 L C 2.546 179.378 176.870 -0.063 0.000 1.074 160 L CA 1.466 56.268 54.840 -0.062 0.000 0.763 160 L CB -0.629 41.361 42.059 -0.114 0.000 0.890 160 L HN 0.170 nan 8.230 nan 0.000 0.434 161 I N -0.235 120.279 120.570 -0.092 0.000 2.208 161 I HA -0.319 3.851 4.170 0.000 0.000 0.245 161 I C 2.823 178.915 176.117 -0.041 0.000 1.097 161 I CA 1.229 62.483 61.300 -0.077 0.000 1.363 161 I CB -0.543 37.408 38.000 -0.081 0.000 1.051 161 I HN 0.259 nan 8.210 nan 0.000 0.413 162 A N 0.785 123.587 122.820 -0.030 0.000 1.858 162 A HA -0.228 4.092 4.320 0.000 0.000 0.216 162 A C 2.017 179.610 177.584 0.014 0.000 1.190 162 A CA 2.031 54.062 52.037 -0.010 0.000 0.617 162 A CB -0.644 18.349 19.000 -0.010 0.000 0.827 162 A HN 0.357 nan 8.150 nan 0.000 0.443 163 D N 0.264 120.680 120.400 0.028 0.000 2.092 163 D HA -0.129 4.511 4.640 0.000 0.000 0.193 163 D C 2.279 178.662 176.300 0.138 0.000 0.994 163 D CA 1.673 55.721 54.000 0.080 0.000 0.828 163 D CB -0.657 40.201 40.800 0.098 0.000 0.963 163 D HN 0.416 nan 8.370 nan 0.000 0.450 164 A N 1.127 123.996 122.820 0.082 0.000 1.927 164 A HA -0.241 4.079 4.320 0.000 0.000 0.220 164 A C 2.327 179.928 177.584 0.029 0.000 1.185 164 A CA 1.972 54.010 52.037 0.001 0.000 0.639 164 A CB -0.653 18.267 19.000 -0.134 0.000 0.820 164 A HN 0.192 nan 8.150 nan 0.000 0.451 165 M N -1.297 118.313 119.600 0.016 0.000 2.156 165 M HA -0.110 4.370 4.480 0.000 0.000 0.264 165 M C 2.086 178.412 176.300 0.043 0.000 1.067 165 M CA 1.240 56.549 55.300 0.016 0.000 1.131 165 M CB -0.527 32.073 32.600 0.000 0.000 1.368 165 M HN 0.389 nan 8.290 nan 0.000 0.416 166 E N 1.101 121.333 120.200 0.053 0.000 2.086 166 E HA -0.225 4.125 4.350 0.000 0.000 0.200 166 E C 1.876 178.517 176.600 0.067 0.000 1.012 166 E CA 1.585 58.015 56.400 0.050 0.000 0.812 166 E CB -0.203 29.525 29.700 0.046 0.000 0.743 166 E HN 0.580 nan 8.360 nan 0.000 0.453 167 K N 0.024 120.501 120.400 0.128 0.000 2.078 167 K HA 0.020 4.340 4.320 0.000 0.000 0.203 167 K C 2.273 178.969 176.600 0.160 0.000 1.043 167 K CA 0.766 57.144 56.287 0.153 0.000 0.960 167 K CB -0.020 32.625 32.500 0.242 0.000 0.761 167 K HN -0.080 nan 8.250 nan 0.000 0.448 168 V N 0.958 120.983 119.914 0.185 0.000 2.759 168 V HA -0.039 4.082 4.120 0.000 0.000 0.256 168 V C 1.058 177.186 176.094 0.056 0.000 1.080 168 V CA 1.064 63.431 62.300 0.110 0.000 1.101 168 V CB -1.204 30.647 31.823 0.047 0.000 0.698 168 V HN 0.651 nan 8.190 nan 0.000 0.477 169 G N -0.043 108.784 108.800 0.045 0.000 2.756 169 G HA2 -0.200 3.760 3.960 0.000 0.000 0.678 169 G HA3 -0.200 3.760 3.960 0.000 0.000 0.678 169 G C 0.259 175.165 174.900 0.010 0.000 1.349 169 G CA 0.084 45.199 45.100 0.024 0.000 0.847 169 G HN 0.198 nan 8.290 nan 0.000 0.548 170 K N 0.223 120.626 120.400 0.005 0.000 1.991 170 K HA -0.099 4.222 4.320 0.000 0.000 0.212 170 K C 1.862 178.457 176.600 -0.008 0.000 1.049 170 K CA 1.974 58.260 56.287 -0.002 0.000 0.932 170 K CB -0.096 32.403 32.500 -0.001 0.000 0.717 170 K HN 0.631 nan 8.250 nan 0.000 0.441 171 E N 0.780 120.976 120.200 -0.007 0.000 2.403 171 E HA 0.046 4.396 4.350 0.000 0.000 0.187 171 E C 0.645 177.233 176.600 -0.020 0.000 1.073 171 E CA -0.459 55.932 56.400 -0.015 0.000 0.888 171 E CB 0.403 30.094 29.700 -0.014 0.000 1.035 171 E HN 0.279 nan 8.360 nan 0.000 0.471 172 G N 0.890 109.682 108.800 -0.014 0.000 2.535 172 G HA2 0.434 4.394 3.960 0.000 0.000 0.282 172 G HA3 0.434 4.394 3.960 0.000 0.000 0.282 172 G C -0.134 174.746 174.900 -0.034 0.000 1.350 172 G CA -0.583 44.509 45.100 -0.014 0.000 1.039 172 G HN 0.057 nan 8.290 nan 0.000 0.509 173 I N 0.217 120.763 120.570 -0.039 0.000 2.406 173 I HA 0.427 4.597 4.170 0.000 0.000 0.290 173 I C -0.566 175.504 176.117 -0.078 0.000 0.999 173 I CA -0.271 60.994 61.300 -0.057 0.000 1.124 173 I CB 1.739 39.707 38.000 -0.054 0.000 1.289 173 I HN 0.141 nan 8.210 nan 0.000 0.441 174 I N 4.857 125.379 120.570 -0.081 0.000 2.686 174 I HA 0.535 4.705 4.170 0.000 0.000 0.295 174 I C -0.667 175.401 176.117 -0.083 0.000 1.114 174 I CA -0.355 60.882 61.300 -0.104 0.000 1.038 174 I CB 2.623 40.565 38.000 -0.097 0.000 1.238 174 I HN 0.478 nan 8.210 nan 0.000 0.420 175 T N 3.642 118.143 114.554 -0.088 0.000 2.868 175 T HA 0.507 4.857 4.350 0.000 0.000 0.306 175 T C -0.951 173.720 174.700 -0.048 0.000 1.224 175 T CA -0.570 61.496 62.100 -0.058 0.000 1.012 175 T CB 2.650 71.489 68.868 -0.048 0.000 1.221 175 T HN 0.189 nan 8.240 nan 0.000 0.499 176 V N 2.572 122.476 119.914 -0.017 0.000 2.409 176 V HA 0.524 4.644 4.120 0.000 0.000 0.291 176 V C -0.549 175.557 176.094 0.020 0.000 1.020 176 V CA -0.725 61.583 62.300 0.014 0.000 0.848 176 V CB 1.515 33.371 31.823 0.056 0.000 0.990 176 V HN 0.741 nan 8.190 nan 0.000 0.430 177 E N 2.872 123.083 120.200 0.019 0.000 2.227 177 E HA 0.432 4.782 4.350 0.000 0.000 0.268 177 E C -0.681 175.938 176.600 0.032 0.000 0.907 177 E CA -0.936 55.475 56.400 0.018 0.000 0.786 177 E CB 2.263 31.965 29.700 0.003 0.000 1.191 177 E HN 0.617 nan 8.360 nan 0.000 0.411 178 E N 0.971 121.187 120.200 0.027 0.000 1.858 178 E HA 0.093 4.443 4.350 0.000 0.000 0.267 178 E C 0.174 176.788 176.600 0.023 0.000 1.215 178 E CA 0.002 56.419 56.400 0.028 0.000 0.952 178 E CB 0.391 30.102 29.700 0.018 0.000 1.058 178 E HN 0.259 nan 8.360 nan 0.000 0.407 179 S N 2.583 118.301 115.700 0.030 0.000 2.612 179 S HA 0.021 4.491 4.470 0.000 0.000 0.253 179 S C 0.903 175.514 174.600 0.019 0.000 1.346 179 S CA 0.064 58.278 58.200 0.023 0.000 0.976 179 S CB 0.628 63.845 63.200 0.029 0.000 0.949 179 S HN 0.507 nan 8.310 nan 0.000 0.584 180 K N 0.136 120.545 120.400 0.015 0.000 2.399 180 K HA 0.145 4.465 4.320 0.000 0.000 0.196 180 K C 0.555 177.163 176.600 0.014 0.000 1.103 180 K CA 0.075 56.370 56.287 0.012 0.000 0.986 180 K CB 0.263 32.767 32.500 0.008 0.000 0.952 180 K HN 0.644 nan 8.250 nan 0.000 0.541 181 S N 0.857 116.567 115.700 0.016 0.000 2.585 181 S HA 0.170 4.640 4.470 0.000 0.000 0.273 181 S C 0.904 175.517 174.600 0.022 0.000 1.339 181 S CA -0.541 57.670 58.200 0.017 0.000 1.028 181 S CB 0.590 63.800 63.200 0.017 0.000 0.906 181 S HN 0.150 nan 8.310 nan 0.000 0.528 182 L N 0.331 121.566 121.223 0.021 0.000 2.645 182 L HA 0.310 4.650 4.340 0.000 0.000 0.234 182 L C 0.576 177.465 176.870 0.031 0.000 1.165 182 L CA 0.341 55.196 54.840 0.025 0.000 0.944 182 L CB -0.836 41.234 42.059 0.019 0.000 1.149 182 L HN 0.712 nan 8.230 nan 0.000 0.446 183 E N -0.393 119.826 120.200 0.031 0.000 2.288 183 E HA 0.364 4.714 4.350 0.000 0.000 0.268 183 E C -0.749 175.873 176.600 0.037 0.000 0.885 183 E CA -0.555 55.864 56.400 0.032 0.000 0.767 183 E CB 2.295 32.007 29.700 0.021 0.000 1.220 183 E HN -0.122 nan 8.360 nan 0.000 0.427 184 T N 2.515 117.091 114.554 0.035 0.000 2.744 184 T HA 0.316 4.666 4.350 0.000 0.000 0.291 184 T C -0.519 174.175 174.700 -0.009 0.000 0.957 184 T CA -0.470 61.643 62.100 0.022 0.000 1.002 184 T CB 0.649 69.524 68.868 0.012 0.000 0.919 184 T HN 0.363 nan 8.240 nan 0.000 0.468 185 E N 1.475 121.669 120.200 -0.009 0.000 2.410 185 E HA 0.651 5.001 4.350 0.000 0.000 0.269 185 E C -1.404 175.186 176.600 -0.016 0.000 0.937 185 E CA -1.125 55.271 56.400 -0.007 0.000 0.793 185 E CB 1.914 31.620 29.700 0.011 0.000 1.314 185 E HN 0.270 nan 8.360 nan 0.000 0.447 186 L N 1.161 122.388 121.223 0.007 0.000 2.325 186 L HA 0.489 4.829 4.340 0.000 0.000 0.281 186 L C -1.537 175.381 176.870 0.080 0.000 1.004 186 L CA -0.226 54.616 54.840 0.003 0.000 0.823 186 L CB 0.781 42.860 42.059 0.033 0.000 1.236 186 L HN 0.429 nan 8.230 nan 0.000 0.415 187 K N 5.054 125.466 120.400 0.021 0.000 2.378 187 K HA 0.504 4.824 4.320 0.000 0.000 0.252 187 K C -1.431 175.207 176.600 0.063 0.000 0.931 187 K CA -0.380 55.980 56.287 0.122 0.000 0.794 187 K CB 1.948 34.484 32.500 0.060 0.000 1.181 187 K HN 0.312 nan 8.250 nan 0.000 0.425 188 F N 2.304 122.251 119.950 -0.005 0.000 2.359 188 F HA 0.189 4.716 4.527 0.000 0.000 0.355 188 F C 0.361 176.162 175.800 0.002 0.000 1.132 188 F CA -0.818 57.181 58.000 -0.002 0.000 1.246 188 F CB 0.140 39.138 39.000 -0.003 0.000 1.569 188 F HN 0.142 nan 8.300 nan 0.000 0.561 189 V N 0.913 120.882 119.914 0.092 0.000 3.641 189 V HA 0.212 4.332 4.120 0.000 0.000 0.286 189 V C 0.551 176.687 176.094 0.071 0.000 1.027 189 V CA -0.774 61.566 62.300 0.067 0.000 1.032 189 V CB 0.775 32.615 31.823 0.029 0.000 1.238 189 V HN 0.314 nan 8.190 nan 0.000 0.439 190 E N 0.099 120.332 120.200 0.055 0.000 2.212 190 E HA 0.731 5.081 4.350 0.000 0.000 0.270 190 E C 0.081 176.716 176.600 0.060 0.000 0.956 190 E CA 0.139 56.575 56.400 0.059 0.000 0.825 190 E CB 1.755 31.482 29.700 0.046 0.000 1.167 190 E HN 0.928 nan 8.360 nan 0.000 0.400 191 G N 0.142 108.995 108.800 0.087 0.000 2.325 191 G HA2 0.331 4.291 3.960 0.000 0.000 0.295 191 G HA3 0.331 4.291 3.960 0.000 0.000 0.295 191 G C -2.100 172.937 174.900 0.229 0.000 1.274 191 G CA -0.532 44.639 45.100 0.118 0.000 0.857 191 G HN 0.325 nan 8.290 nan 0.000 0.499 192 Y N -0.474 119.852 120.300 0.044 0.000 2.764 192 Y HA 0.776 5.326 4.550 0.000 0.000 0.331 192 Y C -1.156 174.810 175.900 0.110 0.000 1.280 192 Y CA -0.601 57.537 58.100 0.064 0.000 1.065 192 Y CB 2.339 40.831 38.460 0.053 0.000 1.319 192 Y HN 0.800 nan 8.280 nan 0.000 0.453 193 Q N 2.912 122.637 119.800 -0.124 0.000 2.430 193 Q HA 0.437 4.777 4.340 0.000 0.000 0.253 193 Q C -2.161 173.823 176.000 -0.027 0.000 0.945 193 Q CA -0.485 55.316 55.803 -0.005 0.000 0.964 193 Q CB 1.547 30.236 28.738 -0.082 0.000 1.460 193 Q HN 0.584 nan 8.270 nan 0.000 0.428 194 F N 0.027 119.893 119.950 -0.140 0.000 2.611 194 F HA 0.638 5.165 4.527 0.000 0.000 0.324 194 F C -0.401 175.357 175.800 -0.071 0.000 1.061 194 F CA -1.159 56.773 58.000 -0.113 0.000 0.954 194 F CB 1.302 40.282 39.000 -0.033 0.000 1.301 194 F HN 0.217 nan 8.300 nan 0.000 0.482 195 D N 3.064 123.456 120.400 -0.013 0.000 2.558 195 D HA 0.255 4.895 4.640 0.000 0.000 0.221 195 D C -0.498 175.739 176.300 -0.106 0.000 1.143 195 D CA 0.179 54.123 54.000 -0.094 0.000 1.010 195 D CB 0.406 41.202 40.800 -0.007 0.000 1.068 195 D HN 0.350 nan 8.370 nan 0.000 0.511 196 K N 0.237 120.462 120.400 -0.291 0.000 2.568 196 K HA 0.624 4.944 4.320 0.000 0.000 0.273 196 K C -0.034 176.379 176.600 -0.312 0.000 0.951 196 K CA -0.810 55.355 56.287 -0.203 0.000 0.854 196 K CB 2.634 35.109 32.500 -0.042 0.000 1.424 196 K HN 0.306 nan 8.250 nan 0.000 0.427 197 G N 0.142 108.814 108.800 -0.212 0.000 3.105 197 G HA2 0.524 4.484 3.960 0.000 0.000 0.277 197 G HA3 0.524 4.484 3.960 0.000 0.000 0.277 197 G C -1.139 173.693 174.900 -0.114 0.000 1.375 197 G CA -0.744 44.190 45.100 -0.276 0.000 0.962 197 G HN 0.448 nan 8.290 nan 0.000 0.541 198 Y N -0.092 120.255 120.300 0.077 0.000 2.802 198 Y HA 0.208 4.758 4.550 0.000 0.000 0.333 198 Y C 1.445 177.452 175.900 0.180 0.000 1.244 198 Y CA -0.851 57.369 58.100 0.199 0.000 1.558 198 Y CB -0.145 38.473 38.460 0.263 0.000 1.233 198 Y HN 0.280 nan 8.280 nan 0.000 0.547 199 I N 1.497 122.318 120.570 0.418 0.000 2.567 199 I HA -0.187 3.983 4.170 0.000 0.000 0.257 199 I C 0.985 177.215 176.117 0.188 0.000 1.184 199 I CA 1.535 62.999 61.300 0.274 0.000 1.451 199 I CB -0.137 38.035 38.000 0.286 0.000 1.089 199 I HN 0.690 nan 8.210 nan 0.000 0.441 200 S N 0.012 115.784 115.700 0.121 0.000 2.575 200 S HA 0.345 4.816 4.470 0.000 0.000 0.278 200 S C -2.001 172.509 174.600 -0.150 0.000 1.139 200 S CA -1.345 56.776 58.200 -0.132 0.000 0.954 200 S CB 1.750 64.610 63.200 -0.565 0.000 1.054 200 S HN -0.143 nan 8.310 nan 0.000 0.483 201 P HA -0.052 nan 4.420 nan 0.000 0.231 201 P C 0.459 177.482 177.300 -0.461 0.000 1.158 201 P CA 0.723 63.617 63.100 -0.343 0.000 0.763 201 P CB -0.174 31.447 31.700 -0.130 0.000 0.805 202 Y N -1.534 118.511 120.300 -0.425 0.000 2.561 202 Y HA 0.093 4.643 4.550 0.000 0.000 0.291 202 Y C 2.162 177.936 175.900 -0.211 0.000 1.141 202 Y CA 0.552 58.461 58.100 -0.319 0.000 1.303 202 Y CB -1.118 37.154 38.460 -0.313 0.000 1.015 202 Y HN -0.088 nan 8.280 nan 0.000 0.547 203 F N -1.156 118.745 119.950 -0.081 0.000 2.748 203 F HA -0.002 4.525 4.527 0.000 0.000 0.299 203 F C 0.829 176.523 175.800 -0.176 0.000 1.154 203 F CA -0.471 57.475 58.000 -0.089 0.000 1.446 203 F CB -0.016 38.965 39.000 -0.032 0.000 1.112 203 F HN -0.308 nan 8.300 nan 0.000 0.584 204 V N 1.081 120.889 119.914 -0.177 0.000 2.694 204 V HA -0.136 3.984 4.120 0.000 0.000 0.306 204 V C 1.106 177.161 176.094 -0.064 0.000 1.054 204 V CA 0.878 63.061 62.300 -0.196 0.000 1.161 204 V CB 1.056 32.699 31.823 -0.301 0.000 0.916 204 V HN 0.248 nan 8.190 nan 0.000 0.490 205 T N 2.842 117.380 114.554 -0.025 0.000 2.953 205 T HA -0.003 4.347 4.350 0.000 0.000 0.247 205 T C 0.941 175.629 174.700 -0.021 0.000 1.029 205 T CA 0.553 62.648 62.100 -0.008 0.000 1.144 205 T CB -0.061 68.812 68.868 0.009 0.000 0.870 205 T HN 0.625 nan 8.240 nan 0.000 0.446 206 N N 1.512 120.201 118.700 -0.018 0.000 2.469 206 N HA 0.217 4.957 4.740 0.000 0.000 0.253 206 N C -2.440 173.050 175.510 -0.032 0.000 0.970 206 N CA -2.059 50.979 53.050 -0.020 0.000 0.940 206 N CB 2.170 40.654 38.487 -0.004 0.000 1.128 206 N HN -0.093 nan 8.380 nan 0.000 0.503 207 P HA -0.105 nan 4.420 nan 0.000 0.215 207 P C 0.663 177.940 177.300 -0.039 0.000 1.153 207 P CA 1.381 64.445 63.100 -0.060 0.000 0.853 207 P CB 0.577 32.236 31.700 -0.068 0.000 0.788 208 E N -0.737 119.446 120.200 -0.029 0.000 2.007 208 E HA -0.160 4.190 4.350 0.000 0.000 0.194 208 E C 1.984 178.580 176.600 -0.006 0.000 0.999 208 E CA 2.047 58.434 56.400 -0.023 0.000 0.811 208 E CB -0.997 28.686 29.700 -0.029 0.000 0.762 208 E HN 0.340 nan 8.360 nan 0.000 0.450 209 T N -0.959 113.598 114.554 0.004 0.000 3.072 209 T HA -0.067 4.283 4.350 0.000 0.000 0.266 209 T C 1.075 175.803 174.700 0.048 0.000 1.127 209 T CA 0.346 62.462 62.100 0.028 0.000 1.107 209 T CB 0.017 68.905 68.868 0.034 0.000 0.910 209 T HN 0.050 nan 8.240 nan 0.000 0.513 210 M N 1.111 120.735 119.600 0.039 0.000 2.461 210 M HA -0.142 4.338 4.480 0.000 0.000 0.203 210 M C -0.512 175.892 176.300 0.174 0.000 0.428 210 M CA 0.786 56.131 55.300 0.074 0.000 0.509 210 M CB -2.242 30.421 32.600 0.105 0.000 1.851 210 M HN 0.631 nan 8.290 nan 0.000 0.834 211 E N -0.474 119.797 120.200 0.119 0.000 2.281 211 E HA 0.803 5.153 4.350 0.000 0.000 0.262 211 E C -0.102 176.564 176.600 0.110 0.000 0.933 211 E CA -0.625 55.877 56.400 0.169 0.000 0.809 211 E CB 1.791 31.550 29.700 0.098 0.000 1.242 211 E HN 0.365 nan 8.360 nan 0.000 0.418 212 A N 1.432 124.341 122.820 0.149 0.000 2.310 212 A HA 0.479 4.799 4.320 0.000 0.000 0.304 212 A C -0.932 176.695 177.584 0.072 0.000 1.231 212 A CA -0.558 51.538 52.037 0.098 0.000 0.799 212 A CB 0.577 19.669 19.000 0.154 0.000 1.162 212 A HN 0.274 nan 8.150 nan 0.000 0.486 213 V N 4.364 124.303 119.914 0.042 0.000 2.370 213 V HA 0.427 4.547 4.120 0.000 0.000 0.283 213 V C -0.325 175.779 176.094 0.017 0.000 1.023 213 V CA -0.189 62.127 62.300 0.028 0.000 0.857 213 V CB 1.085 32.920 31.823 0.020 0.000 0.985 213 V HN 0.753 nan 8.190 nan 0.000 0.443 214 L N 4.976 126.206 121.223 0.012 0.000 2.333 214 L HA 0.625 4.966 4.340 0.000 0.000 0.280 214 L C -0.127 176.737 176.870 -0.010 0.000 1.004 214 L CA -0.437 54.403 54.840 0.001 0.000 0.820 214 L CB 2.024 44.082 42.059 -0.001 0.000 1.247 214 L HN 0.563 nan 8.230 nan 0.000 0.416 215 E N 2.902 123.092 120.200 -0.017 0.000 2.158 215 E HA 0.180 4.530 4.350 0.000 0.000 0.271 215 E C -1.066 175.500 176.600 -0.056 0.000 0.911 215 E CA -0.643 55.739 56.400 -0.030 0.000 0.767 215 E CB 1.374 31.062 29.700 -0.020 0.000 1.120 215 E HN 0.495 nan 8.360 nan 0.000 0.405 216 D N 1.610 121.961 120.400 -0.082 0.000 2.828 216 D HA -0.180 4.460 4.640 0.000 0.000 0.241 216 D C -1.095 175.072 176.300 -0.222 0.000 1.142 216 D CA 0.862 54.775 54.000 -0.144 0.000 0.755 216 D CB -0.575 40.153 40.800 -0.120 0.000 1.014 216 D HN 0.479 nan 8.370 nan 0.000 0.420 217 A N 0.348 123.045 122.820 -0.205 0.000 2.322 217 A HA 0.776 5.096 4.320 0.000 0.000 0.327 217 A C -0.142 177.265 177.584 -0.295 0.000 1.134 217 A CA -0.611 51.305 52.037 -0.203 0.000 0.831 217 A CB 0.929 19.901 19.000 -0.046 0.000 1.288 217 A HN 0.082 nan 8.150 nan 0.000 0.472 218 F N -0.424 119.526 119.950 -0.000 0.000 2.370 218 F HA 0.522 5.049 4.527 0.000 0.000 0.324 218 F C 0.452 176.253 175.800 0.002 0.000 1.116 218 F CA -0.069 57.932 58.000 0.001 0.000 1.123 218 F CB 1.174 40.173 39.000 -0.001 0.000 1.238 218 F HN 0.227 nan 8.300 nan 0.000 0.536 219 I N 3.952 124.632 120.570 0.183 0.000 2.621 219 I HA 0.138 4.308 4.170 0.000 0.000 0.276 219 I C -0.913 175.258 176.117 0.091 0.000 1.118 219 I CA -0.725 60.639 61.300 0.106 0.000 1.159 219 I CB 0.952 38.992 38.000 0.067 0.000 1.357 219 I HN 0.300 nan 8.210 nan 0.000 0.513 220 L N 7.460 128.735 121.223 0.086 0.000 2.678 220 L HA 0.222 4.562 4.340 0.000 0.000 0.276 220 L C -0.164 176.729 176.870 0.038 0.000 1.142 220 L CA 0.736 55.610 54.840 0.056 0.000 0.961 220 L CB -0.349 41.734 42.059 0.040 0.000 1.291 220 L HN 0.349 nan 8.230 nan 0.000 0.476 221 I N 6.396 126.983 120.570 0.027 0.000 2.281 221 I HA 0.223 4.393 4.170 0.000 0.000 0.293 221 I C 0.001 176.126 176.117 0.013 0.000 1.085 221 I CA -0.400 60.903 61.300 0.004 0.000 1.257 221 I CB 0.568 38.553 38.000 -0.025 0.000 1.430 221 I HN 0.340 nan 8.210 nan 0.000 0.489 222 V N 5.775 125.697 119.914 0.014 0.000 3.096 222 V HA 0.279 4.399 4.120 0.000 0.000 0.319 222 V C 0.849 176.948 176.094 0.008 0.000 1.082 222 V CA -0.343 61.969 62.300 0.020 0.000 1.022 222 V CB 2.088 33.923 31.823 0.020 0.000 1.103 222 V HN 0.807 nan 8.190 nan 0.000 0.455 223 E N -0.024 120.184 120.200 0.014 0.000 2.639 223 E HA 0.202 4.552 4.350 0.000 0.000 0.225 223 E C 0.530 177.138 176.600 0.013 0.000 0.921 223 E CA -0.163 56.242 56.400 0.008 0.000 1.184 223 E CB 0.667 30.373 29.700 0.010 0.000 1.160 223 E HN 0.619 nan 8.360 nan 0.000 0.547 224 K N 0.804 121.213 120.400 0.014 0.000 2.210 224 K HA 0.292 4.612 4.320 0.000 0.000 0.236 224 K C -0.618 175.992 176.600 0.017 0.000 1.016 224 K CA -0.615 55.679 56.287 0.013 0.000 0.913 224 K CB 1.116 33.618 32.500 0.003 0.000 1.141 224 K HN -0.216 nan 8.250 nan 0.000 0.462 225 K N 2.022 122.433 120.400 0.018 0.000 2.219 225 K HA 0.163 4.483 4.320 0.000 0.000 0.280 225 K C -0.916 175.695 176.600 0.019 0.000 1.104 225 K CA -0.383 55.919 56.287 0.024 0.000 0.925 225 K CB 1.016 33.532 32.500 0.026 0.000 1.261 225 K HN 0.285 nan 8.250 nan 0.000 0.445 226 V N 3.558 123.486 119.914 0.022 0.000 2.390 226 V HA -0.055 4.066 4.120 0.000 0.000 0.260 226 V C 1.138 177.246 176.094 0.023 0.000 1.043 226 V CA 0.493 62.803 62.300 0.017 0.000 1.047 226 V CB 0.253 32.088 31.823 0.020 0.000 1.066 226 V HN 0.837 nan 8.190 nan 0.000 0.481 227 S N 2.286 117.994 115.700 0.014 0.000 2.649 227 S HA 0.167 4.637 4.470 0.000 0.000 0.246 227 S C 0.406 175.010 174.600 0.007 0.000 1.057 227 S CA -0.401 57.808 58.200 0.015 0.000 1.051 227 S CB 0.033 63.241 63.200 0.015 0.000 1.018 227 S HN 0.618 nan 8.310 nan 0.000 0.569 228 N N 0.844 119.544 118.700 0.000 0.000 2.421 228 N HA 0.472 5.212 4.740 0.000 0.000 0.285 228 N C 0.851 176.357 175.510 -0.007 0.000 1.027 228 N CA -0.391 52.656 53.050 -0.006 0.000 0.918 228 N CB 1.722 40.201 38.487 -0.013 0.000 1.152 228 N HN -0.090 nan 8.380 nan 0.000 0.485 229 V N 3.200 123.110 119.914 -0.006 0.000 2.307 229 V HA -0.147 3.973 4.120 0.000 0.000 0.245 229 V C 2.375 178.461 176.094 -0.014 0.000 1.045 229 V CA 1.428 63.724 62.300 -0.007 0.000 1.024 229 V CB -0.674 31.147 31.823 -0.005 0.000 0.651 229 V HN 0.671 nan 8.190 nan 0.000 0.449 230 R N 1.711 122.200 120.500 -0.017 0.000 2.103 230 R HA -0.229 4.111 4.340 0.000 0.000 0.242 230 R C 2.131 178.411 176.300 -0.034 0.000 1.142 230 R CA 2.290 58.376 56.100 -0.024 0.000 0.960 230 R CB -0.674 29.612 30.300 -0.023 0.000 0.858 230 R HN 0.804 nan 8.270 nan 0.000 0.439 231 E N -0.789 119.389 120.200 -0.038 0.000 2.511 231 E HA -0.086 4.264 4.350 0.000 0.000 0.196 231 E C 1.715 178.284 176.600 -0.052 0.000 1.066 231 E CA 0.639 57.006 56.400 -0.056 0.000 0.871 231 E CB -0.097 29.566 29.700 -0.061 0.000 0.863 231 E HN 0.456 nan 8.360 nan 0.000 0.520 232 L N -0.194 121.008 121.223 -0.035 0.000 2.624 232 L HA 0.191 4.531 4.340 0.000 0.000 0.222 232 L C 2.020 178.874 176.870 -0.027 0.000 1.046 232 L CA 0.025 54.849 54.840 -0.028 0.000 0.872 232 L CB 0.137 42.188 42.059 -0.014 0.000 1.190 232 L HN 0.150 nan 8.230 nan 0.000 0.487 233 L N 1.192 122.401 121.223 -0.023 0.000 2.051 233 L HA -0.194 4.146 4.340 0.000 0.000 0.214 233 L C -0.461 176.393 176.870 -0.028 0.000 1.076 233 L CA 1.798 56.625 54.840 -0.022 0.000 0.758 233 L CB -1.742 40.306 42.059 -0.019 0.000 0.890 233 L HN 0.295 nan 8.230 nan 0.000 0.433 234 P HA -0.227 nan 4.420 nan 0.000 0.212 234 P C 1.775 179.050 177.300 -0.041 0.000 1.178 234 P CA 1.828 64.907 63.100 -0.035 0.000 0.915 234 P CB -0.057 31.619 31.700 -0.040 0.000 0.788 235 I N -1.231 119.313 120.570 -0.045 0.000 2.286 235 I HA -0.220 3.950 4.170 0.000 0.000 0.248 235 I C 2.627 178.706 176.117 -0.064 0.000 1.115 235 I CA 0.875 62.141 61.300 -0.057 0.000 1.392 235 I CB -0.776 37.196 38.000 -0.046 0.000 1.065 235 I HN -0.125 nan 8.210 nan 0.000 0.418 236 L N 0.722 121.919 121.223 -0.044 0.000 2.079 236 L HA -0.224 4.117 4.340 0.000 0.000 0.210 236 L C 2.476 179.324 176.870 -0.037 0.000 1.081 236 L CA 1.890 56.709 54.840 -0.034 0.000 0.752 236 L CB -0.596 41.451 42.059 -0.020 0.000 0.896 236 L HN 0.226 nan 8.230 nan 0.000 0.433 237 E N -1.097 119.080 120.200 -0.038 0.000 2.051 237 E HA -0.207 4.143 4.350 0.000 0.000 0.189 237 E C 2.072 178.643 176.600 -0.048 0.000 0.979 237 E CA 1.110 57.489 56.400 -0.034 0.000 0.803 237 E CB -0.134 29.549 29.700 -0.028 0.000 0.761 237 E HN 0.654 nan 8.360 nan 0.000 0.451 238 Q N 0.563 120.322 119.800 -0.068 0.000 2.077 238 Q HA -0.150 4.191 4.340 0.000 0.000 0.206 238 Q C 2.386 178.308 176.000 -0.129 0.000 0.989 238 Q CA 1.611 57.357 55.803 -0.094 0.000 0.853 238 Q CB -0.188 28.480 28.738 -0.117 0.000 0.907 238 Q HN 0.112 nan 8.270 nan 0.000 0.418 239 V N 0.928 120.748 119.914 -0.157 0.000 2.427 239 V HA -0.241 3.879 4.120 0.000 0.000 0.248 239 V C 2.281 178.352 176.094 -0.038 0.000 1.051 239 V CA 1.550 63.749 62.300 -0.168 0.000 1.048 239 V CB -1.042 30.695 31.823 -0.144 0.000 0.666 239 V HN 0.395 nan 8.190 nan 0.000 0.456 240 A N -0.380 122.424 122.820 -0.026 0.000 1.908 240 A HA -0.302 4.018 4.320 0.000 0.000 0.218 240 A C 2.140 179.729 177.584 0.008 0.000 1.181 240 A CA 1.949 53.987 52.037 0.001 0.000 0.627 240 A CB -0.503 18.494 19.000 -0.004 0.000 0.818 240 A HN 0.625 nan 8.150 nan 0.000 0.445 241 Q N -0.886 118.911 119.800 -0.005 0.000 2.488 241 Q HA -0.047 4.293 4.340 0.000 0.000 0.211 241 Q C 1.495 177.507 176.000 0.020 0.000 0.967 241 Q CA 1.217 57.022 55.803 0.003 0.000 0.926 241 Q CB -0.189 28.544 28.738 -0.007 0.000 0.992 241 Q HN 0.667 nan 8.270 nan 0.000 0.506 242 T N -0.872 113.703 114.554 0.034 0.000 3.023 242 T HA 0.020 4.370 4.350 0.000 0.000 0.266 242 T C 1.393 176.157 174.700 0.106 0.000 1.093 242 T CA 0.906 63.061 62.100 0.091 0.000 1.129 242 T CB 0.042 69.015 68.868 0.175 0.000 0.899 242 T HN 0.601 nan 8.240 nan 0.000 0.491 243 G N 1.598 110.447 108.800 0.081 0.000 2.184 243 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 243 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 243 G C 0.144 175.091 174.900 0.078 0.000 0.975 243 G CA 0.269 45.408 45.100 0.065 0.000 0.642 243 G HN 0.475 nan 8.290 nan 0.000 0.536 244 K N 1.245 121.727 120.400 0.137 0.000 2.095 244 K HA 0.519 4.839 4.320 0.000 0.000 0.252 244 K C -2.091 174.593 176.600 0.140 0.000 0.977 244 K CA -1.659 54.708 56.287 0.132 0.000 0.900 244 K CB 1.763 34.373 32.500 0.183 0.000 1.060 244 K HN 0.101 nan 8.250 nan 0.000 0.449 245 P HA 0.215 nan 4.420 nan 0.000 0.276 245 P C -1.285 176.082 177.300 0.112 0.000 1.261 245 P CA -0.555 62.584 63.100 0.065 0.000 0.800 245 P CB 0.769 32.481 31.700 0.020 0.000 1.066 246 L N 1.162 122.427 121.223 0.070 0.000 2.431 246 L HA 0.547 4.887 4.340 0.000 0.000 0.266 246 L C -1.633 175.244 176.870 0.011 0.000 0.978 246 L CA -0.963 53.929 54.840 0.086 0.000 0.822 246 L CB 1.832 43.941 42.059 0.082 0.000 1.310 246 L HN 0.160 nan 8.230 nan 0.000 0.409 247 L N 6.033 127.277 121.223 0.035 0.000 2.298 247 L HA 0.637 4.977 4.340 0.000 0.000 0.284 247 L C -1.132 175.753 176.870 0.024 0.000 1.013 247 L CA -0.050 54.797 54.840 0.011 0.000 0.824 247 L CB 0.946 43.032 42.059 0.045 0.000 1.221 247 L HN 0.576 nan 8.230 nan 0.000 0.418 248 I N 6.316 126.880 120.570 -0.010 0.000 2.353 248 I HA 0.312 4.482 4.170 0.000 0.000 0.293 248 I C 0.064 176.213 176.117 0.054 0.000 0.992 248 I CA -0.191 61.117 61.300 0.014 0.000 1.268 248 I CB 1.336 39.330 38.000 -0.010 0.000 1.387 248 I HN 0.587 nan 8.210 nan 0.000 0.478 249 I N 6.223 126.829 120.570 0.060 0.000 2.976 249 I HA 0.304 4.474 4.170 0.000 0.000 0.328 249 I C 0.584 176.726 176.117 0.042 0.000 1.396 249 I CA -0.115 61.233 61.300 0.080 0.000 0.869 249 I CB 0.525 38.562 38.000 0.060 0.000 2.156 249 I HN 0.605 nan 8.210 nan 0.000 0.595 250 A N 1.559 124.408 122.820 0.050 0.000 2.267 250 A HA 0.241 4.561 4.320 0.000 0.000 0.271 250 A C 1.423 179.031 177.584 0.040 0.000 1.131 250 A CA -0.174 51.884 52.037 0.036 0.000 0.818 250 A CB 0.381 19.405 19.000 0.039 0.000 1.118 250 A HN 0.682 nan 8.150 nan 0.000 0.501 251 E N -0.910 119.307 120.200 0.030 0.000 2.347 251 E HA 0.022 4.372 4.350 0.000 0.000 0.196 251 E C -0.279 176.352 176.600 0.053 0.000 1.008 251 E CA 0.979 57.397 56.400 0.031 0.000 0.852 251 E CB 0.182 29.897 29.700 0.025 0.000 0.783 251 E HN 0.489 nan 8.360 nan 0.000 0.505 252 D N -0.780 119.655 120.400 0.059 0.000 2.842 252 D HA 0.112 4.752 4.640 0.000 0.000 0.248 252 D C -1.881 174.461 176.300 0.070 0.000 1.140 252 D CA -0.519 53.524 54.000 0.072 0.000 0.728 252 D CB 2.208 43.047 40.800 0.065 0.000 1.595 252 D HN -0.063 nan 8.370 nan 0.000 0.450 253 V N 3.510 123.477 119.914 0.089 0.000 2.443 253 V HA 0.489 4.609 4.120 0.000 0.000 0.293 253 V C 0.189 176.334 176.094 0.085 0.000 1.021 253 V CA -0.515 61.839 62.300 0.090 0.000 0.848 253 V CB 1.522 33.419 31.823 0.124 0.000 0.998 253 V HN 0.550 nan 8.190 nan 0.000 0.424 254 E N 3.256 123.492 120.200 0.060 0.000 2.442 254 E HA 0.815 5.165 4.350 0.000 0.000 0.261 254 E C 0.616 177.235 176.600 0.031 0.000 0.935 254 E CA -0.381 56.046 56.400 0.045 0.000 0.856 254 E CB 1.571 31.294 29.700 0.037 0.000 1.571 254 E HN 0.885 nan 8.360 nan 0.000 0.431 255 G N 1.028 109.838 108.800 0.018 0.000 2.627 255 G HA2 -0.446 3.514 3.960 0.000 0.000 0.312 255 G HA3 -0.446 3.514 3.960 0.000 0.000 0.312 255 G C 0.754 175.658 174.900 0.006 0.000 1.299 255 G CA 0.971 46.076 45.100 0.008 0.000 0.989 255 G HN 0.748 nan 8.290 nan 0.000 0.547 256 E N 0.349 120.552 120.200 0.005 0.000 2.049 256 E HA -0.108 4.242 4.350 0.000 0.000 0.198 256 E C 3.093 179.701 176.600 0.014 0.000 1.007 256 E CA 1.631 58.033 56.400 0.004 0.000 0.809 256 E CB -0.392 29.308 29.700 0.001 0.000 0.749 256 E HN 0.771 nan 8.360 nan 0.000 0.450 257 A N 1.570 124.402 122.820 0.021 0.000 1.859 257 A HA -0.253 4.067 4.320 0.000 0.000 0.218 257 A C 2.245 179.866 177.584 0.062 0.000 1.209 257 A CA 1.862 53.920 52.037 0.034 0.000 0.639 257 A CB -0.928 18.093 19.000 0.034 0.000 0.835 257 A HN 0.259 nan 8.150 nan 0.000 0.450 258 L N -0.517 120.750 121.223 0.072 0.000 2.083 258 L HA -0.068 4.272 4.340 0.000 0.000 0.209 258 L C 2.697 179.611 176.870 0.074 0.000 1.083 258 L CA 2.244 57.152 54.840 0.113 0.000 0.752 258 L CB -0.892 41.219 42.059 0.086 0.000 0.899 258 L HN 0.407 nan 8.230 nan 0.000 0.433 259 A N -1.575 121.256 122.820 0.018 0.000 1.858 259 A HA -0.204 4.116 4.320 0.000 0.000 0.216 259 A C 2.258 179.843 177.584 0.003 0.000 1.190 259 A CA 2.348 54.372 52.037 -0.022 0.000 0.617 259 A CB -1.234 17.748 19.000 -0.030 0.000 0.827 259 A HN 0.493 nan 8.150 nan 0.000 0.443 260 T N 0.702 115.270 114.554 0.024 0.000 2.684 260 T HA -0.127 4.223 4.350 0.000 0.000 0.267 260 T C 1.843 176.581 174.700 0.063 0.000 1.036 260 T CA 1.527 63.645 62.100 0.030 0.000 1.148 260 T CB -0.499 68.383 68.868 0.024 0.000 0.863 260 T HN 0.350 nan 8.240 nan 0.000 0.436 261 L N 0.779 122.064 121.223 0.104 0.000 2.043 261 L HA -0.148 4.192 4.340 0.000 0.000 0.212 261 L C 2.682 179.716 176.870 0.273 0.000 1.075 261 L CA 1.134 56.071 54.840 0.162 0.000 0.752 261 L CB -0.794 41.387 42.059 0.203 0.000 0.891 261 L HN 0.169 nan 8.230 nan 0.000 0.432 262 V N -1.011 119.063 119.914 0.265 0.000 2.358 262 V HA -0.220 3.900 4.120 0.000 0.000 0.246 262 V C 2.386 178.528 176.094 0.079 0.000 1.047 262 V CA 1.386 63.789 62.300 0.172 0.000 1.035 262 V CB -0.221 31.520 31.823 -0.137 0.000 0.658 262 V HN 0.192 nan 8.190 nan 0.000 0.452 263 V N 0.759 120.691 119.914 0.031 0.000 2.261 263 V HA -0.252 3.868 4.120 0.000 0.000 0.246 263 V C 2.315 178.432 176.094 0.039 0.000 1.047 263 V CA 2.256 64.564 62.300 0.014 0.000 1.015 263 V CB -0.876 30.946 31.823 -0.002 0.000 0.642 263 V HN 0.576 nan 8.190 nan 0.000 0.446 264 N N 0.372 119.101 118.700 0.048 0.000 2.223 264 N HA -0.200 4.540 4.740 0.000 0.000 0.185 264 N C 1.852 177.397 175.510 0.058 0.000 1.016 264 N CA 1.550 54.627 53.050 0.044 0.000 0.863 264 N CB -0.271 38.239 38.487 0.037 0.000 0.983 264 N HN 0.478 nan 8.380 nan 0.000 0.429 265 K N 1.845 122.301 120.400 0.094 0.000 2.002 265 K HA 0.000 4.320 4.320 0.000 0.000 0.209 265 K C 1.834 178.491 176.600 0.095 0.000 1.048 265 K CA 1.089 57.446 56.287 0.116 0.000 0.930 265 K CB -0.510 32.129 32.500 0.232 0.000 0.714 265 K HN 0.117 nan 8.250 nan 0.000 0.438 266 L N 0.119 121.399 121.223 0.096 0.000 2.552 266 L HA 0.116 4.456 4.340 0.000 0.000 0.227 266 L C 2.613 179.509 176.870 0.043 0.000 1.146 266 L CA 0.499 55.383 54.840 0.073 0.000 0.858 266 L CB -0.225 41.887 42.059 0.088 0.000 0.969 266 L HN 0.206 nan 8.230 nan 0.000 0.451 267 R N 0.052 120.575 120.500 0.039 0.000 2.105 267 R HA 0.071 4.411 4.340 0.000 0.000 0.214 267 R C 1.375 177.688 176.300 0.021 0.000 1.091 267 R CA 0.978 57.093 56.100 0.025 0.000 1.007 267 R CB 0.311 30.625 30.300 0.022 0.000 0.912 267 R HN 0.293 nan 8.270 nan 0.000 0.450 268 G N -1.051 107.765 108.800 0.026 0.000 2.192 268 G HA2 -0.191 3.769 3.960 0.000 0.000 0.193 268 G HA3 -0.191 3.769 3.960 0.000 0.000 0.193 268 G C 0.717 175.629 174.900 0.021 0.000 0.999 268 G CA 0.385 45.498 45.100 0.021 0.000 0.659 268 G HN 0.356 nan 8.290 nan 0.000 0.503 269 T N -0.162 114.406 114.554 0.022 0.000 2.770 269 T HA 0.300 4.650 4.350 0.000 0.000 0.263 269 T C 0.838 175.551 174.700 0.021 0.000 1.039 269 T CA 1.437 63.549 62.100 0.019 0.000 1.142 269 T CB 0.244 69.123 68.868 0.018 0.000 0.868 269 T HN 0.472 nan 8.240 nan 0.000 0.435 270 L N 1.486 122.724 121.223 0.026 0.000 2.543 270 L HA 0.364 4.704 4.340 0.000 0.000 0.265 270 L C -1.005 175.881 176.870 0.026 0.000 0.945 270 L CA -0.748 54.107 54.840 0.025 0.000 0.869 270 L CB 1.934 44.004 42.059 0.019 0.000 1.294 270 L HN 0.132 nan 8.230 nan 0.000 0.405 271 S N 4.359 120.072 115.700 0.023 0.000 2.400 271 S HA 0.601 5.071 4.470 0.000 0.000 0.295 271 S C -0.249 174.341 174.600 -0.017 0.000 1.113 271 S CA -0.520 57.689 58.200 0.016 0.000 1.064 271 S CB 0.642 63.853 63.200 0.018 0.000 0.990 271 S HN 0.489 nan 8.310 nan 0.000 0.502 272 V N -0.455 119.417 119.914 -0.069 0.000 3.119 272 V HA 1.070 5.190 4.120 0.000 0.000 0.311 272 V C -0.245 175.587 176.094 -0.437 0.000 1.259 272 V CA -1.005 61.184 62.300 -0.185 0.000 1.067 272 V CB 1.071 32.780 31.823 -0.190 0.000 1.123 272 V HN 1.382 nan 8.190 nan 0.000 0.463 273 A N -0.042 122.412 122.820 -0.609 0.000 2.530 273 A HA 0.903 5.223 4.320 0.000 0.000 0.297 273 A C -0.593 176.653 177.584 -0.563 0.000 1.059 273 A CA 0.008 51.486 52.037 -0.932 0.000 0.782 273 A CB 0.902 19.728 19.000 -0.290 0.000 1.301 273 A HN 2.371 nan 8.150 nan 0.000 0.394 274 A N 1.462 123.948 122.820 -0.557 0.000 2.317 274 A HA 0.812 5.132 4.320 0.000 0.000 0.327 274 A C -0.576 177.113 177.584 0.175 0.000 1.178 274 A CA -0.504 51.519 52.037 -0.024 0.000 0.817 274 A CB 1.010 20.090 19.000 0.134 0.000 1.189 274 A HN 1.587 nan 8.150 nan 0.000 0.489 275 V N 2.845 122.852 119.914 0.154 0.000 2.789 275 V HA 0.303 4.423 4.120 0.000 0.000 0.311 275 V C -0.017 176.194 176.094 0.195 0.000 1.073 275 V CA -0.947 61.461 62.300 0.180 0.000 0.921 275 V CB 2.077 34.010 31.823 0.182 0.000 1.009 275 V HN 0.989 nan 8.190 nan 0.000 0.426 276 K N 2.080 122.583 120.400 0.173 0.000 2.276 276 K HA 0.564 4.884 4.320 0.000 0.000 0.259 276 K C 0.304 177.020 176.600 0.192 0.000 1.001 276 K CA -0.089 56.285 56.287 0.145 0.000 0.927 276 K CB 0.727 33.289 32.500 0.103 0.000 0.969 276 K HN 0.856 nan 8.250 nan 0.000 0.490 277 A N 3.916 126.781 122.820 0.075 0.000 2.477 277 A HA 0.191 4.511 4.320 0.000 0.000 0.246 277 A C -1.959 175.589 177.584 -0.061 0.000 1.078 277 A CA -1.161 50.864 52.037 -0.020 0.000 0.770 277 A CB -0.402 18.558 19.000 -0.066 0.000 1.011 277 A HN 0.447 nan 8.150 nan 0.000 0.494 278 P HA 0.291 nan 4.420 nan 0.000 0.270 278 P C 0.774 177.925 177.300 -0.248 0.000 1.223 278 P CA 1.359 64.425 63.100 -0.058 0.000 0.785 278 P CB 0.364 31.962 31.700 -0.171 0.000 0.923 279 G N 0.824 109.411 108.800 -0.355 0.000 2.801 279 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 279 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 279 G C -1.191 173.209 174.900 -0.833 0.000 1.385 279 G CA -0.403 44.437 45.100 -0.434 0.000 0.894 279 G HN 0.452 nan 8.290 nan 0.000 0.562 280 F N -0.055 119.934 119.950 0.064 0.000 2.581 280 F HA 0.665 5.192 4.527 0.000 0.000 0.311 280 F C 0.960 176.788 175.800 0.047 0.000 1.113 280 F CA 0.563 58.596 58.000 0.055 0.000 0.935 280 F CB 1.443 40.477 39.000 0.057 0.000 1.232 280 F HN 2.009 nan 8.300 nan 0.000 0.445 281 G N 2.167 111.082 108.800 0.192 0.000 2.539 281 G HA2 -0.275 3.686 3.960 0.000 0.000 0.256 281 G HA3 -0.275 3.686 3.960 0.000 0.000 0.256 281 G C 0.553 175.500 174.900 0.078 0.000 1.233 281 G CA 0.259 45.433 45.100 0.123 0.000 0.936 281 G HN 0.619 nan 8.290 nan 0.000 0.571 282 D N 0.132 120.573 120.400 0.068 0.000 2.149 282 D HA -0.160 4.480 4.640 0.000 0.000 0.194 282 D C 2.342 178.667 176.300 0.041 0.000 1.001 282 D CA 1.720 55.748 54.000 0.046 0.000 0.849 282 D CB -0.155 40.672 40.800 0.045 0.000 0.939 282 D HN 0.373 nan 8.370 nan 0.000 0.449 283 R N 1.388 121.928 120.500 0.065 0.000 2.139 283 R HA -0.149 4.191 4.340 0.000 0.000 0.243 283 R C 2.130 178.445 176.300 0.025 0.000 1.145 283 R CA 1.453 57.590 56.100 0.061 0.000 0.976 283 R CB -0.397 29.971 30.300 0.113 0.000 0.866 283 R HN 0.150 nan 8.270 nan 0.000 0.449 284 R N 0.104 120.611 120.500 0.012 0.000 2.057 284 R HA -0.067 4.274 4.340 0.000 0.000 0.229 284 R C 2.155 178.424 176.300 -0.051 0.000 1.136 284 R CA 1.885 57.960 56.100 -0.042 0.000 0.952 284 R CB -0.300 29.968 30.300 -0.053 0.000 0.848 284 R HN 0.169 nan 8.270 nan 0.000 0.430 285 K N 0.084 120.467 120.400 -0.030 0.000 2.103 285 K HA -0.221 4.099 4.320 0.000 0.000 0.207 285 K C 1.863 178.433 176.600 -0.050 0.000 1.048 285 K CA 1.889 58.153 56.287 -0.038 0.000 0.930 285 K CB -0.010 32.479 32.500 -0.018 0.000 0.716 285 K HN 0.069 nan 8.250 nan 0.000 0.444 286 E N 0.500 120.679 120.200 -0.034 0.000 2.110 286 E HA -0.134 4.216 4.350 0.000 0.000 0.193 286 E C 1.779 178.342 176.600 -0.063 0.000 0.988 286 E CA 1.506 57.884 56.400 -0.037 0.000 0.804 286 E CB 0.018 29.710 29.700 -0.012 0.000 0.745 286 E HN 0.355 nan 8.360 nan 0.000 0.458 287 M N -0.746 118.817 119.600 -0.061 0.000 2.288 287 M HA -0.016 4.464 4.480 0.000 0.000 0.266 287 M C 2.000 178.179 176.300 -0.202 0.000 1.072 287 M CA 0.699 55.950 55.300 -0.082 0.000 1.132 287 M CB -0.042 32.552 32.600 -0.011 0.000 1.386 287 M HN 0.116 nan 8.290 nan 0.000 0.432 288 L N 0.157 121.275 121.223 -0.174 0.000 2.191 288 L HA -0.215 4.125 4.340 0.000 0.000 0.212 288 L C 2.291 179.047 176.870 -0.190 0.000 1.103 288 L CA 1.267 55.991 54.840 -0.195 0.000 0.769 288 L CB -0.409 41.571 42.059 -0.132 0.000 0.908 288 L HN 0.290 nan 8.230 nan 0.000 0.438 289 K N -0.510 119.792 120.400 -0.163 0.000 2.116 289 K HA -0.112 4.208 4.320 0.000 0.000 0.203 289 K C 1.624 178.097 176.600 -0.210 0.000 1.052 289 K CA 0.995 57.194 56.287 -0.147 0.000 0.952 289 K CB -0.111 32.327 32.500 -0.103 0.000 0.729 289 K HN 0.271 nan 8.250 nan 0.000 0.446 290 D N 1.222 121.446 120.400 -0.293 0.000 2.182 290 D HA -0.159 4.481 4.640 0.000 0.000 0.201 290 D C 1.896 177.842 176.300 -0.589 0.000 0.986 290 D CA 1.152 54.883 54.000 -0.449 0.000 0.847 290 D CB 0.003 40.421 40.800 -0.637 0.000 0.942 290 D HN 0.222 nan 8.370 nan 0.000 0.467 291 I N 1.187 121.421 120.570 -0.560 0.000 2.193 291 I HA -0.187 3.983 4.170 0.000 0.000 0.240 291 I C 2.704 178.692 176.117 -0.215 0.000 1.084 291 I CA 0.712 61.769 61.300 -0.406 0.000 1.365 291 I CB -0.327 37.485 38.000 -0.312 0.000 1.064 291 I HN -0.113 nan 8.210 nan 0.000 0.410 292 A N 1.122 123.837 122.820 -0.174 0.000 1.917 292 A HA -0.269 4.051 4.320 0.000 0.000 0.219 292 A C 2.545 180.072 177.584 -0.095 0.000 1.182 292 A CA 2.273 54.247 52.037 -0.105 0.000 0.633 292 A CB -0.957 17.988 19.000 -0.091 0.000 0.819 292 A HN 0.466 nan 8.150 nan 0.000 0.448 293 A N -0.608 122.138 122.820 -0.123 0.000 1.865 293 A HA -0.075 4.245 4.320 0.000 0.000 0.217 293 A C 2.166 179.705 177.584 -0.076 0.000 1.191 293 A CA 2.141 54.120 52.037 -0.096 0.000 0.623 293 A CB -1.076 17.858 19.000 -0.110 0.000 0.826 293 A HN 0.622 nan 8.150 nan 0.000 0.444 294 V N -0.303 119.554 119.914 -0.096 0.000 2.809 294 V HA -0.118 4.002 4.120 0.000 0.000 0.256 294 V C 2.365 178.442 176.094 -0.029 0.000 1.080 294 V CA 2.067 64.338 62.300 -0.049 0.000 1.102 294 V CB -1.071 30.731 31.823 -0.035 0.000 0.705 294 V HN 0.620 nan 8.190 nan 0.000 0.475 295 T N -0.468 114.062 114.554 -0.040 0.000 2.983 295 T HA 0.303 4.653 4.350 0.000 0.000 0.250 295 T C 1.506 176.200 174.700 -0.010 0.000 1.037 295 T CA 1.061 63.150 62.100 -0.018 0.000 1.142 295 T CB 0.187 69.046 68.868 -0.015 0.000 0.876 295 T HN 0.766 nan 8.240 nan 0.000 0.455 296 G N 1.098 109.888 108.800 -0.018 0.000 2.167 296 G HA2 0.114 4.074 3.960 0.000 0.000 0.194 296 G HA3 0.114 4.074 3.960 0.000 0.000 0.194 296 G C 0.165 175.067 174.900 0.004 0.000 1.027 296 G CA -0.325 44.770 45.100 -0.007 0.000 0.717 296 G HN 0.860 nan 8.290 nan 0.000 0.501 297 G N -1.540 107.256 108.800 -0.006 0.000 3.108 297 G HA2 0.908 4.868 3.960 0.000 0.000 0.268 297 G HA3 0.908 4.868 3.960 0.000 0.000 0.268 297 G C -0.586 174.300 174.900 -0.023 0.000 1.361 297 G CA 0.183 45.284 45.100 0.002 0.000 1.047 297 G HN 0.797 nan 8.290 nan 0.000 0.540 298 T N -0.407 114.134 114.554 -0.020 0.000 2.909 298 T HA 0.407 4.758 4.350 0.000 0.000 0.299 298 T C -0.430 174.258 174.700 -0.021 0.000 1.073 298 T CA -0.401 61.676 62.100 -0.038 0.000 0.999 298 T CB 1.947 70.778 68.868 -0.063 0.000 1.098 298 T HN 0.377 nan 8.240 nan 0.000 0.477 299 V N 3.497 123.393 119.914 -0.029 0.000 2.390 299 V HA 0.115 4.235 4.120 0.000 0.000 0.260 299 V C 0.746 176.857 176.094 0.029 0.000 1.043 299 V CA -0.077 62.216 62.300 -0.012 0.000 1.047 299 V CB -0.743 31.062 31.823 -0.030 0.000 1.066 299 V HN 0.766 nan 8.190 nan 0.000 0.481 300 I N 5.503 126.118 120.570 0.075 0.000 2.668 300 I HA 0.014 4.184 4.170 0.000 0.000 0.309 300 I C 0.935 177.133 176.117 0.135 0.000 1.195 300 I CA 0.413 61.821 61.300 0.180 0.000 1.919 300 I CB -0.325 37.794 38.000 0.199 0.000 1.551 300 I HN 0.709 nan 8.210 nan 0.000 0.908 301 S N 3.225 118.994 115.700 0.115 0.000 2.499 301 S HA 0.278 4.749 4.470 0.000 0.000 0.279 301 S C 0.977 175.635 174.600 0.097 0.000 1.219 301 S CA -0.875 57.371 58.200 0.076 0.000 1.062 301 S CB 1.856 65.081 63.200 0.041 0.000 0.978 301 S HN 0.378 nan 8.310 nan 0.000 0.489 302 E N 2.728 122.965 120.200 0.061 0.000 2.268 302 E HA -0.136 4.214 4.350 0.000 0.000 0.195 302 E C 1.464 178.095 176.600 0.051 0.000 0.995 302 E CA 0.970 57.400 56.400 0.049 0.000 0.836 302 E CB -0.212 29.498 29.700 0.018 0.000 0.763 302 E HN 0.854 nan 8.360 nan 0.000 0.491 303 E N 0.991 121.217 120.200 0.042 0.000 2.021 303 E HA -0.150 4.200 4.350 0.000 0.000 0.200 303 E C 1.566 178.190 176.600 0.039 0.000 1.015 303 E CA 0.874 57.294 56.400 0.033 0.000 0.824 303 E CB -0.247 29.467 29.700 0.025 0.000 0.762 303 E HN 0.224 nan 8.360 nan 0.000 0.454 304 L N 1.278 122.527 121.223 0.045 0.000 2.855 304 L HA 0.102 4.442 4.340 0.000 0.000 0.257 304 L C 0.596 177.510 176.870 0.073 0.000 1.206 304 L CA -0.142 54.722 54.840 0.041 0.000 1.042 304 L CB -1.454 40.617 42.059 0.021 0.000 1.321 304 L HN 0.206 nan 8.230 nan 0.000 0.417 305 G N 1.389 110.238 108.800 0.082 0.000 2.329 305 G HA2 -0.299 3.661 3.960 0.000 0.000 0.204 305 G HA3 -0.299 3.661 3.960 0.000 0.000 0.204 305 G C -0.780 174.248 174.900 0.213 0.000 0.435 305 G CA -0.128 45.034 45.100 0.103 0.000 0.977 305 G HN 0.326 nan 8.290 nan 0.000 0.366 306 F N 2.292 122.237 119.950 -0.008 0.000 2.775 306 F HA 0.455 4.982 4.527 0.000 0.000 0.339 306 F C -0.250 175.544 175.800 -0.009 0.000 1.159 306 F CA -1.345 56.650 58.000 -0.009 0.000 1.145 306 F CB 0.888 39.882 39.000 -0.011 0.000 1.408 306 F HN 0.411 nan 8.300 nan 0.000 0.597 307 K N 5.710 125.703 120.400 -0.679 0.000 2.237 307 K HA 0.371 4.691 4.320 0.000 0.000 0.270 307 K C 0.971 177.054 176.600 -0.862 0.000 1.015 307 K CA -0.487 55.450 56.287 -0.584 0.000 0.949 307 K CB 1.173 33.473 32.500 -0.333 0.000 0.976 307 K HN 0.743 nan 8.250 nan 0.000 0.472 308 L N 2.230 123.187 121.223 -0.444 0.000 2.056 308 L HA -0.210 4.130 4.340 0.000 0.000 0.207 308 L C 2.471 179.196 176.870 -0.242 0.000 1.078 308 L CA 1.151 55.807 54.840 -0.307 0.000 0.749 308 L CB -0.378 41.592 42.059 -0.148 0.000 0.901 308 L HN 0.765 nan 8.230 nan 0.000 0.433 309 E N 0.022 120.102 120.200 -0.199 0.000 2.171 309 E HA -0.249 4.101 4.350 0.000 0.000 0.197 309 E C 0.740 177.270 176.600 -0.117 0.000 0.997 309 E CA 1.338 57.662 56.400 -0.128 0.000 0.810 309 E CB -0.771 28.868 29.700 -0.101 0.000 0.738 309 E HN 0.537 nan 8.360 nan 0.000 0.467 310 N N 1.442 120.024 118.700 -0.197 0.000 2.362 310 N HA 0.185 4.925 4.740 0.000 0.000 0.211 310 N C -0.353 175.229 175.510 0.119 0.000 1.170 310 N CA 0.541 53.549 53.050 -0.071 0.000 0.828 310 N CB 0.523 38.973 38.487 -0.062 0.000 1.034 310 N HN 0.215 nan 8.380 nan 0.000 0.475 311 A N 0.378 123.239 122.820 0.068 0.000 2.274 311 A HA 0.455 4.775 4.320 0.000 0.000 0.309 311 A C 0.489 178.141 177.584 0.112 0.000 1.226 311 A CA -0.363 51.820 52.037 0.244 0.000 0.853 311 A CB 0.534 19.637 19.000 0.172 0.000 1.146 311 A HN 0.060 nan 8.150 nan 0.000 0.518 312 T N 2.435 117.054 114.554 0.109 0.000 2.910 312 T HA 0.194 4.544 4.350 0.000 0.000 0.293 312 T C 0.984 175.666 174.700 -0.030 0.000 1.015 312 T CA -0.178 61.935 62.100 0.023 0.000 1.094 312 T CB 0.667 69.543 68.868 0.013 0.000 0.968 312 T HN 0.569 nan 8.240 nan 0.000 0.521 313 L N 3.314 124.485 121.223 -0.087 0.000 2.869 313 L HA 0.121 4.461 4.340 0.000 0.000 0.259 313 L C 1.349 178.134 176.870 -0.142 0.000 1.162 313 L CA 0.779 55.501 54.840 -0.197 0.000 0.975 313 L CB -1.332 40.574 42.059 -0.254 0.000 1.217 313 L HN 0.777 nan 8.230 nan 0.000 0.418 314 S N -3.573 112.098 115.700 -0.049 0.000 2.661 314 S HA 0.131 4.601 4.470 0.000 0.000 0.275 314 S C 1.328 175.936 174.600 0.014 0.000 1.075 314 S CA -0.224 57.978 58.200 0.004 0.000 1.251 314 S CB -0.304 62.897 63.200 0.001 0.000 1.167 314 S HN 0.348 nan 8.310 nan 0.000 0.648 315 M N 2.426 122.028 119.600 0.003 0.000 2.492 315 M HA 0.296 4.776 4.480 0.000 0.000 0.262 315 M C 0.600 176.914 176.300 0.024 0.000 1.090 315 M CA 0.564 55.864 55.300 -0.002 0.000 1.110 315 M CB -0.301 32.302 32.600 0.005 0.000 1.407 315 M HN 0.438 nan 8.290 nan 0.000 0.470 316 L N -0.421 120.831 121.223 0.047 0.000 2.264 316 L HA 0.739 5.079 4.340 0.000 0.000 0.289 316 L C 0.271 177.228 176.870 0.145 0.000 1.044 316 L CA -0.851 54.040 54.840 0.086 0.000 0.807 316 L CB 0.435 42.549 42.059 0.091 0.000 1.192 316 L HN 0.004 nan 8.230 nan 0.000 0.425 317 G N 4.029 112.887 108.800 0.096 0.000 2.570 317 G HA2 0.544 4.504 3.960 0.000 0.000 0.276 317 G HA3 0.544 4.504 3.960 0.000 0.000 0.276 317 G C -0.414 174.544 174.900 0.097 0.000 1.346 317 G CA -0.725 44.424 45.100 0.082 0.000 1.034 317 G HN 1.036 nan 8.290 nan 0.000 0.512 318 R N -2.589 117.920 120.500 0.015 0.000 2.733 318 R HA 0.741 5.081 4.340 0.000 0.000 0.272 318 R C -1.323 174.934 176.300 -0.072 0.000 1.029 318 R CA -0.742 55.313 56.100 -0.074 0.000 0.888 318 R CB 1.177 31.314 30.300 -0.272 0.000 1.251 318 R HN 1.126 nan 8.270 nan 0.000 0.464 319 A N 0.386 123.151 122.820 -0.091 0.000 2.594 319 A HA 0.386 4.706 4.320 0.000 0.000 0.291 319 A C 0.015 177.556 177.584 -0.072 0.000 1.105 319 A CA -0.794 51.210 52.037 -0.055 0.000 0.694 319 A CB 1.862 20.855 19.000 -0.013 0.000 1.291 319 A HN 0.896 nan 8.150 nan 0.000 0.410 320 E N -0.172 120.000 120.200 -0.047 0.000 2.150 320 E HA -0.082 4.268 4.350 0.000 0.000 0.193 320 E C 0.660 177.238 176.600 -0.036 0.000 0.985 320 E CA 1.016 57.389 56.400 -0.045 0.000 0.814 320 E CB 0.201 29.884 29.700 -0.027 0.000 0.752 320 E HN 0.436 nan 8.360 nan 0.000 0.466 321 R N -0.071 120.416 120.500 -0.022 0.000 2.561 321 R HA 0.336 4.676 4.340 0.000 0.000 0.266 321 R C -2.079 174.223 176.300 0.003 0.000 1.091 321 R CA -0.322 55.771 56.100 -0.012 0.000 0.927 321 R CB 1.936 32.232 30.300 -0.007 0.000 1.240 321 R HN -0.135 nan 8.270 nan 0.000 0.449 322 V N 4.260 124.178 119.914 0.008 0.000 2.531 322 V HA 0.521 4.641 4.120 0.000 0.000 0.301 322 V C -0.607 175.501 176.094 0.023 0.000 1.034 322 V CA -0.720 61.595 62.300 0.024 0.000 0.865 322 V CB 1.809 33.652 31.823 0.032 0.000 0.995 322 V HN 0.683 nan 8.190 nan 0.000 0.424 323 R N 5.588 126.101 120.500 0.020 0.000 2.360 323 R HA 0.711 5.051 4.340 0.000 0.000 0.318 323 R C -1.458 174.850 176.300 0.014 0.000 0.950 323 R CA -0.460 55.652 56.100 0.020 0.000 0.837 323 R CB 1.071 31.376 30.300 0.009 0.000 1.165 323 R HN 0.705 nan 8.270 nan 0.000 0.458 324 I N 3.426 124.031 120.570 0.058 0.000 2.406 324 I HA 0.324 4.494 4.170 0.000 0.000 0.290 324 I C -0.088 176.111 176.117 0.137 0.000 0.999 324 I CA -0.715 60.630 61.300 0.075 0.000 1.124 324 I CB 2.267 40.364 38.000 0.161 0.000 1.289 324 I HN 0.558 nan 8.210 nan 0.000 0.441 325 T N 3.895 118.420 114.554 -0.048 0.000 2.950 325 T HA 0.204 4.554 4.350 0.000 0.000 0.288 325 T C 0.902 175.238 174.700 -0.607 0.000 1.035 325 T CA -0.664 61.355 62.100 -0.136 0.000 1.028 325 T CB 2.136 70.938 68.868 -0.111 0.000 1.109 325 T HN 0.607 nan 8.240 nan 0.000 0.514 326 K N 0.456 120.359 120.400 -0.829 0.000 2.442 326 K HA -0.081 4.239 4.320 0.000 0.000 0.198 326 K C 0.340 176.662 176.600 -0.462 0.000 1.044 326 K CA 1.384 57.059 56.287 -1.020 0.000 0.948 326 K CB 0.196 32.394 32.500 -0.504 0.000 0.762 326 K HN 0.427 nan 8.250 nan 0.000 0.472 327 D N -0.637 119.575 120.400 -0.313 0.000 2.498 327 D HA 0.041 4.681 4.640 0.000 0.000 0.223 327 D C -0.329 175.848 176.300 -0.205 0.000 1.125 327 D CA 0.154 54.035 54.000 -0.198 0.000 0.835 327 D CB 0.929 41.655 40.800 -0.124 0.000 1.086 327 D HN 0.229 nan 8.370 nan 0.000 0.510 328 E N 0.284 120.336 120.200 -0.246 0.000 2.352 328 E HA 0.325 4.675 4.350 0.000 0.000 0.280 328 E C -1.459 174.949 176.600 -0.319 0.000 0.930 328 E CA -0.346 55.888 56.400 -0.275 0.000 0.765 328 E CB 2.060 31.649 29.700 -0.186 0.000 1.219 328 E HN -0.271 nan 8.360 nan 0.000 0.434 329 T N 2.142 116.392 114.554 -0.508 0.000 2.823 329 T HA 0.543 4.893 4.350 0.000 0.000 0.279 329 T C -0.996 173.550 174.700 -0.257 0.000 0.998 329 T CA -0.475 61.358 62.100 -0.445 0.000 0.994 329 T CB 1.631 70.032 68.868 -0.778 0.000 0.960 329 T HN 0.384 nan 8.240 nan 0.000 0.448 330 T N 3.069 117.573 114.554 -0.082 0.000 2.881 330 T HA 0.585 4.935 4.350 0.000 0.000 0.290 330 T C -0.454 174.280 174.700 0.057 0.000 1.000 330 T CA -0.563 61.534 62.100 -0.004 0.000 0.978 330 T CB 0.885 69.738 68.868 -0.026 0.000 0.997 330 T HN 0.441 nan 8.240 nan 0.000 0.443 331 I N 2.922 123.555 120.570 0.104 0.000 2.390 331 I HA 0.420 4.590 4.170 0.000 0.000 0.283 331 I C -0.622 175.537 176.117 0.070 0.000 1.016 331 I CA -0.953 60.408 61.300 0.102 0.000 1.151 331 I CB 1.468 39.560 38.000 0.153 0.000 1.293 331 I HN 0.269 nan 8.210 nan 0.000 0.458 332 V N 5.000 124.936 119.914 0.037 0.000 2.435 332 V HA 0.656 4.776 4.120 0.000 0.000 0.290 332 V C 0.794 176.896 176.094 0.012 0.000 1.030 332 V CA -0.168 62.143 62.300 0.019 0.000 0.881 332 V CB 1.354 33.179 31.823 0.002 0.000 0.983 332 V HN 1.031 nan 8.190 nan 0.000 0.445 333 G N 3.617 112.425 108.800 0.014 0.000 2.255 333 G HA2 -0.099 3.861 3.960 0.000 0.000 0.239 333 G HA3 -0.099 3.861 3.960 0.000 0.000 0.239 333 G C 0.407 175.310 174.900 0.005 0.000 1.083 333 G CA -0.343 44.761 45.100 0.006 0.000 0.826 333 G HN 1.380 nan 8.290 nan 0.000 0.493 334 G N -0.331 108.480 108.800 0.020 0.000 2.305 334 G HA2 0.415 4.375 3.960 0.000 0.000 0.243 334 G HA3 0.415 4.375 3.960 0.000 0.000 0.243 334 G C 0.616 175.518 174.900 0.004 0.000 1.288 334 G CA -0.047 45.062 45.100 0.016 0.000 0.901 334 G HN 0.476 nan 8.290 nan 0.000 0.516 335 K N 2.309 122.705 120.400 -0.007 0.000 2.498 335 K HA 0.179 4.499 4.320 0.000 0.000 0.207 335 K C 1.373 177.969 176.600 -0.007 0.000 1.033 335 K CA -0.236 56.045 56.287 -0.010 0.000 1.138 335 K CB 0.925 33.412 32.500 -0.022 0.000 0.860 335 K HN 0.551 nan 8.250 nan 0.000 0.490 336 G N 1.172 109.967 108.800 -0.008 0.000 2.634 336 G HA2 0.051 4.011 3.960 0.000 0.000 0.255 336 G HA3 0.051 4.011 3.960 0.000 0.000 0.255 336 G C -0.531 174.363 174.900 -0.010 0.000 1.205 336 G CA -0.549 44.544 45.100 -0.013 0.000 0.884 336 G HN 0.145 nan 8.290 nan 0.000 0.549 337 K N 0.598 120.990 120.400 -0.013 0.000 2.412 337 K HA 0.038 4.358 4.320 0.000 0.000 0.284 337 K C 1.317 177.911 176.600 -0.010 0.000 1.046 337 K CA -0.207 56.074 56.287 -0.010 0.000 0.999 337 K CB 1.448 33.940 32.500 -0.013 0.000 0.941 337 K HN 0.619 nan 8.250 nan 0.000 0.474 338 K N 3.443 123.840 120.400 -0.005 0.000 2.293 338 K HA -0.265 4.056 4.320 0.000 0.000 0.204 338 K C 0.626 177.222 176.600 -0.006 0.000 1.045 338 K CA 1.736 58.022 56.287 -0.002 0.000 0.933 338 K CB 0.217 32.717 32.500 0.000 0.000 0.736 338 K HN 0.564 nan 8.250 nan 0.000 0.463 339 E N 0.441 120.635 120.200 -0.009 0.000 2.028 339 E HA -0.145 4.205 4.350 0.000 0.000 0.190 339 E C 1.754 178.345 176.600 -0.016 0.000 0.984 339 E CA 1.158 57.552 56.400 -0.011 0.000 0.800 339 E CB -0.084 29.609 29.700 -0.012 0.000 0.758 339 E HN 0.352 nan 8.360 nan 0.000 0.448 340 D N 1.121 121.509 120.400 -0.021 0.000 2.158 340 D HA -0.180 4.460 4.640 0.000 0.000 0.197 340 D C 2.081 178.362 176.300 -0.032 0.000 0.995 340 D CA 1.018 55.001 54.000 -0.029 0.000 0.846 340 D CB -0.189 40.590 40.800 -0.035 0.000 0.941 340 D HN 0.198 nan 8.370 nan 0.000 0.456 341 I N 1.245 121.800 120.570 -0.025 0.000 2.090 341 I HA -0.248 3.922 4.170 0.000 0.000 0.236 341 I C 2.264 178.374 176.117 -0.012 0.000 1.064 341 I CA 1.239 62.526 61.300 -0.021 0.000 1.324 341 I CB -0.311 37.685 38.000 -0.007 0.000 1.044 341 I HN -0.074 nan 8.210 nan 0.000 0.399 342 E N 0.831 121.027 120.200 -0.006 0.000 2.331 342 E HA -0.207 4.143 4.350 0.000 0.000 0.199 342 E C 2.151 178.747 176.600 -0.008 0.000 1.008 342 E CA 0.970 57.368 56.400 -0.003 0.000 0.843 342 E CB -0.153 29.545 29.700 -0.003 0.000 0.761 342 E HN 0.533 nan 8.360 nan 0.000 0.507 343 A N 1.507 124.319 122.820 -0.014 0.000 1.873 343 A HA -0.161 4.159 4.320 0.000 0.000 0.215 343 A C 2.020 179.593 177.584 -0.018 0.000 1.186 343 A CA 0.987 53.013 52.037 -0.017 0.000 0.616 343 A CB -0.093 18.893 19.000 -0.023 0.000 0.823 343 A HN 0.018 nan 8.150 nan 0.000 0.442 344 R N 0.097 120.583 120.500 -0.023 0.000 2.066 344 R HA 0.029 4.369 4.340 0.000 0.000 0.232 344 R C 2.006 178.301 176.300 -0.008 0.000 1.131 344 R CA 1.326 57.412 56.100 -0.024 0.000 0.955 344 R CB -1.306 28.969 30.300 -0.041 0.000 0.851 344 R HN 0.635 nan 8.270 nan 0.000 0.432 345 I N 1.803 122.373 120.570 -0.000 0.000 2.145 345 I HA -0.360 3.810 4.170 0.000 0.000 0.244 345 I C 1.855 177.975 176.117 0.005 0.000 1.075 345 I CA 1.539 62.844 61.300 0.009 0.000 1.332 345 I CB -0.441 37.567 38.000 0.012 0.000 1.033 345 I HN 0.193 nan 8.210 nan 0.000 0.410 346 N N 0.949 119.649 118.700 -0.000 0.000 2.173 346 N HA -0.072 4.668 4.740 0.000 0.000 0.184 346 N C 1.957 177.465 175.510 -0.003 0.000 1.025 346 N CA 1.578 54.627 53.050 -0.001 0.000 0.852 346 N CB -0.648 37.837 38.487 -0.003 0.000 0.998 346 N HN 0.407 nan 8.380 nan 0.000 0.427 347 G N 1.234 110.031 108.800 -0.006 0.000 2.501 347 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 347 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 347 G C 1.537 176.435 174.900 -0.004 0.000 1.114 347 G CA 0.107 45.203 45.100 -0.006 0.000 0.757 347 G HN 0.279 nan 8.290 nan 0.000 0.559 348 I N -0.615 119.954 120.570 -0.002 0.000 2.480 348 I HA 0.037 4.207 4.170 0.000 0.000 0.251 348 I C 2.580 178.698 176.117 0.002 0.000 1.124 348 I CA 0.697 61.998 61.300 0.002 0.000 1.444 348 I CB 0.075 38.080 38.000 0.008 0.000 1.098 348 I HN 0.084 nan 8.210 nan 0.000 0.428 349 K N 0.622 121.023 120.400 0.002 0.000 2.103 349 K HA -0.142 4.178 4.320 0.000 0.000 0.204 349 K C 2.016 178.617 176.600 0.001 0.000 1.052 349 K CA 1.112 57.400 56.287 0.002 0.000 0.945 349 K CB -0.031 32.470 32.500 0.002 0.000 0.722 349 K HN 0.264 nan 8.250 nan 0.000 0.443 350 K N 1.209 121.609 120.400 -0.000 0.000 2.026 350 K HA -0.196 4.124 4.320 0.000 0.000 0.208 350 K C 2.120 178.720 176.600 0.001 0.000 1.048 350 K CA 1.443 57.730 56.287 -0.000 0.000 0.929 350 K CB -0.045 32.454 32.500 -0.001 0.000 0.713 350 K HN 0.220 nan 8.250 nan 0.000 0.439 351 E N 0.910 121.110 120.200 0.001 0.000 2.418 351 E HA -0.150 4.200 4.350 0.000 0.000 0.197 351 E C 1.730 178.331 176.600 0.002 0.000 1.026 351 E CA 0.241 56.642 56.400 0.002 0.000 0.862 351 E CB 0.166 29.867 29.700 0.001 0.000 0.799 351 E HN 0.081 nan 8.360 nan 0.000 0.518 352 L N 1.027 122.251 121.223 0.001 0.000 2.240 352 L HA -0.017 4.323 4.340 0.000 0.000 0.211 352 L C 1.539 178.410 176.870 0.001 0.000 1.106 352 L CA 1.556 56.395 54.840 -0.001 0.000 0.793 352 L CB 0.057 42.115 42.059 -0.002 0.000 0.927 352 L HN 0.076 nan 8.230 nan 0.000 0.446 353 E N -1.871 118.330 120.200 0.002 0.000 2.299 353 E HA -0.058 4.292 4.350 0.000 0.000 0.193 353 E C 1.519 178.122 176.600 0.005 0.000 0.998 353 E CA 1.113 57.515 56.400 0.003 0.000 0.851 353 E CB 0.088 29.789 29.700 0.003 0.000 0.795 353 E HN 0.384 nan 8.360 nan 0.000 0.492 354 T N 0.505 115.062 114.554 0.005 0.000 3.081 354 T HA 0.016 4.366 4.350 0.000 0.000 0.255 354 T C 0.746 175.452 174.700 0.009 0.000 1.113 354 T CA 0.359 62.463 62.100 0.007 0.000 1.082 354 T CB 0.174 69.046 68.868 0.006 0.000 0.939 354 T HN 0.029 nan 8.240 nan 0.000 0.506 355 T N 3.156 117.715 114.554 0.009 0.000 2.907 355 T HA 0.139 4.489 4.350 0.000 0.000 0.298 355 T C 0.845 175.554 174.700 0.015 0.000 1.017 355 T CA -0.386 61.721 62.100 0.012 0.000 1.118 355 T CB 0.790 69.662 68.868 0.007 0.000 0.948 355 T HN 0.404 nan 8.240 nan 0.000 0.531 356 D N 0.048 120.460 120.400 0.021 0.000 2.461 356 D HA -0.007 4.633 4.640 0.000 0.000 0.266 356 D C 0.672 176.991 176.300 0.031 0.000 1.085 356 D CA -0.097 53.917 54.000 0.023 0.000 0.887 356 D CB -0.139 40.673 40.800 0.021 0.000 1.309 356 D HN 0.509 nan 8.370 nan 0.000 0.498 357 S N 0.987 116.713 115.700 0.043 0.000 2.455 357 S HA 0.150 4.620 4.470 0.000 0.000 0.278 357 S C 0.940 175.582 174.600 0.071 0.000 1.216 357 S CA -0.509 57.729 58.200 0.065 0.000 1.055 357 S CB 1.715 64.969 63.200 0.089 0.000 0.939 357 S HN 0.063 nan 8.310 nan 0.000 0.494 358 E N 1.618 121.861 120.200 0.071 0.000 2.147 358 E HA -0.269 4.081 4.350 0.000 0.000 0.199 358 E C 1.176 177.826 176.600 0.084 0.000 1.005 358 E CA 1.843 58.282 56.400 0.066 0.000 0.810 358 E CB -0.365 29.375 29.700 0.067 0.000 0.736 358 E HN 0.932 nan 8.360 nan 0.000 0.460 359 Y N 1.135 121.444 120.300 0.014 0.000 2.145 359 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 359 Y C 2.313 178.227 175.900 0.023 0.000 1.145 359 Y CA 1.427 59.538 58.100 0.018 0.000 1.148 359 Y CB -0.580 37.890 38.460 0.017 0.000 0.981 359 Y HN -0.003 nan 8.280 nan 0.000 0.507 360 A N 0.601 123.389 122.820 -0.055 0.000 1.908 360 A HA -0.227 4.093 4.320 0.000 0.000 0.218 360 A C 2.315 179.816 177.584 -0.139 0.000 1.181 360 A CA 1.935 53.899 52.037 -0.121 0.000 0.627 360 A CB -0.683 18.324 19.000 0.011 0.000 0.818 360 A HN 0.558 nan 8.150 nan 0.000 0.445 361 R N -0.365 120.089 120.500 -0.077 0.000 2.080 361 R HA -0.166 4.174 4.340 0.000 0.000 0.236 361 R C 2.183 178.432 176.300 -0.085 0.000 1.137 361 R CA 1.779 57.844 56.100 -0.057 0.000 0.943 361 R CB -0.451 29.835 30.300 -0.022 0.000 0.846 361 R HN 0.684 nan 8.270 nan 0.000 0.431 362 E N 0.740 120.874 120.200 -0.110 0.000 2.130 362 E HA -0.250 4.100 4.350 0.000 0.000 0.196 362 E C 1.957 178.474 176.600 -0.139 0.000 0.998 362 E CA 1.693 58.029 56.400 -0.107 0.000 0.806 362 E CB -0.051 29.589 29.700 -0.100 0.000 0.738 362 E HN 0.468 nan 8.360 nan 0.000 0.459 363 K N 0.450 120.710 120.400 -0.233 0.000 2.116 363 K HA -0.081 4.239 4.320 0.000 0.000 0.203 363 K C 1.970 178.514 176.600 -0.093 0.000 1.052 363 K CA 0.810 56.981 56.287 -0.193 0.000 0.952 363 K CB -0.141 32.177 32.500 -0.304 0.000 0.729 363 K HN -0.016 nan 8.250 nan 0.000 0.446 364 L N 1.804 122.980 121.223 -0.079 0.000 2.201 364 L HA -0.093 4.247 4.340 0.000 0.000 0.212 364 L C 2.578 179.436 176.870 -0.020 0.000 1.105 364 L CA 1.289 56.110 54.840 -0.032 0.000 0.775 364 L CB -0.469 41.574 42.059 -0.025 0.000 0.913 364 L HN 0.188 nan 8.230 nan 0.000 0.440 365 Q N 0.234 120.013 119.800 -0.035 0.000 2.061 365 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 365 Q C 2.117 178.107 176.000 -0.015 0.000 0.984 365 Q CA 2.062 57.852 55.803 -0.023 0.000 0.846 365 Q CB -0.354 28.366 28.738 -0.030 0.000 0.902 365 Q HN 0.765 nan 8.270 nan 0.000 0.421 366 E N 0.211 120.395 120.200 -0.027 0.000 2.072 366 E HA -0.140 4.210 4.350 0.000 0.000 0.191 366 E C 2.066 178.657 176.600 -0.014 0.000 0.985 366 E CA 0.628 57.012 56.400 -0.028 0.000 0.801 366 E CB -0.316 29.360 29.700 -0.041 0.000 0.750 366 E HN 0.193 nan 8.360 nan 0.000 0.452 367 R N 0.258 120.769 120.500 0.017 0.000 2.081 367 R HA -0.114 4.226 4.340 0.000 0.000 0.235 367 R C 2.515 178.874 176.300 0.098 0.000 1.131 367 R CA 1.349 57.506 56.100 0.095 0.000 0.960 367 R CB -0.493 29.876 30.300 0.114 0.000 0.856 367 R HN 0.190 nan 8.270 nan 0.000 0.436 368 L N 0.698 121.952 121.223 0.051 0.000 2.042 368 L HA -0.135 4.205 4.340 0.000 0.000 0.210 368 L C 2.134 179.029 176.870 0.042 0.000 1.076 368 L CA 2.100 56.966 54.840 0.042 0.000 0.749 368 L CB -0.602 41.470 42.059 0.021 0.000 0.893 368 L HN 0.144 nan 8.230 nan 0.000 0.432 369 A N -1.326 121.510 122.820 0.027 0.000 2.067 369 A HA -0.113 4.207 4.320 0.000 0.000 0.217 369 A C 2.256 179.856 177.584 0.026 0.000 1.156 369 A CA 1.270 53.321 52.037 0.022 0.000 0.683 369 A CB -0.361 18.642 19.000 0.005 0.000 0.808 369 A HN 0.503 nan 8.150 nan 0.000 0.455 370 K N -0.256 120.159 120.400 0.024 0.000 2.007 370 K HA 0.045 4.365 4.320 0.000 0.000 0.206 370 K C 1.811 178.483 176.600 0.120 0.000 1.047 370 K CA 1.256 57.553 56.287 0.017 0.000 0.937 370 K CB -0.365 32.064 32.500 -0.119 0.000 0.718 370 K HN 0.416 nan 8.250 nan 0.000 0.438 371 L N 1.244 122.573 121.223 0.177 0.000 1.976 371 L HA -0.103 4.237 4.340 0.000 0.000 0.209 371 L C 1.400 178.327 176.870 0.096 0.000 1.071 371 L CA 0.608 55.540 54.840 0.154 0.000 0.746 371 L CB -0.571 41.559 42.059 0.119 0.000 0.890 371 L HN 0.124 nan 8.230 nan 0.000 0.432 372 A N -0.661 122.203 122.820 0.074 0.000 2.346 372 A HA 0.421 4.741 4.320 0.000 0.000 0.252 372 A C 1.402 179.029 177.584 0.072 0.000 1.089 372 A CA 0.355 52.428 52.037 0.060 0.000 0.797 372 A CB 0.029 19.055 19.000 0.044 0.000 1.047 372 A HN 0.568 nan 8.150 nan 0.000 0.494 373 G N -0.228 108.622 108.800 0.084 0.000 2.562 373 G HA2 0.042 4.002 3.960 0.000 0.000 0.241 373 G HA3 0.042 4.002 3.960 0.000 0.000 0.241 373 G C 1.850 176.846 174.900 0.159 0.000 1.120 373 G CA 1.333 46.508 45.100 0.126 0.000 0.673 373 G HN 2.993 nan 8.290 nan 0.000 0.519 374 G N -1.682 107.183 108.800 0.110 0.000 2.523 374 G HA2 0.055 4.015 3.960 0.000 0.000 0.271 374 G HA3 0.055 4.015 3.960 0.000 0.000 0.271 374 G C 0.133 175.066 174.900 0.055 0.000 1.146 374 G CA 1.142 46.302 45.100 0.100 0.000 0.961 374 G HN 1.769 nan 8.290 nan 0.000 0.549 375 V N 1.412 121.338 119.914 0.020 0.000 2.538 375 V HA 0.656 4.776 4.120 0.000 0.000 0.265 375 V C 0.689 176.679 176.094 -0.173 0.000 0.977 375 V CA 0.046 62.315 62.300 -0.052 0.000 0.852 375 V CB 0.699 32.512 31.823 -0.017 0.000 1.058 375 V HN 1.975 nan 8.190 nan 0.000 0.462 376 A N 4.526 127.152 122.820 -0.323 0.000 2.537 376 A HA 0.507 4.827 4.320 0.000 0.000 0.260 376 A C -0.073 177.289 177.584 -0.370 0.000 1.082 376 A CA 0.370 52.016 52.037 -0.653 0.000 0.765 376 A CB 0.122 18.692 19.000 -0.716 0.000 1.019 376 A HN 0.633 nan 8.150 nan 0.000 0.507 377 V N 4.356 124.076 119.914 -0.323 0.000 2.581 377 V HA 0.385 4.505 4.120 0.000 0.000 0.303 377 V C 0.087 176.093 176.094 -0.146 0.000 1.041 377 V CA -0.352 61.845 62.300 -0.171 0.000 0.907 377 V CB 1.837 33.601 31.823 -0.099 0.000 0.994 377 V HN 0.719 nan 8.190 nan 0.000 0.442 378 I N 5.032 125.545 120.570 -0.096 0.000 2.503 378 I HA 0.365 4.535 4.170 0.000 0.000 0.277 378 I C 0.131 176.235 176.117 -0.021 0.000 1.078 378 I CA -0.623 60.633 61.300 -0.073 0.000 1.184 378 I CB 0.584 38.532 38.000 -0.088 0.000 1.353 378 I HN 0.461 nan 8.210 nan 0.000 0.490 379 R N 4.092 124.584 120.500 -0.013 0.000 2.446 379 R HA 0.165 4.505 4.340 0.000 0.000 0.314 379 R C -0.463 175.863 176.300 0.043 0.000 1.003 379 R CA -0.143 55.965 56.100 0.014 0.000 1.018 379 R CB 0.638 30.944 30.300 0.011 0.000 0.945 379 R HN 0.244 nan 8.270 nan 0.000 0.419 380 V N 3.163 123.125 119.914 0.080 0.000 2.406 380 V HA 0.291 4.411 4.120 0.000 0.000 0.272 380 V C 1.066 177.224 176.094 0.107 0.000 1.043 380 V CA -0.580 61.808 62.300 0.147 0.000 0.915 380 V CB 1.444 33.389 31.823 0.205 0.000 0.988 380 V HN 0.839 nan 8.190 nan 0.000 0.466 381 G N 3.306 112.175 108.800 0.115 0.000 2.356 381 G HA2 0.712 4.672 3.960 0.000 0.000 0.298 381 G HA3 0.712 4.672 3.960 0.000 0.000 0.298 381 G C -0.171 174.772 174.900 0.072 0.000 1.145 381 G CA 0.411 45.556 45.100 0.076 0.000 0.850 381 G HN 1.079 nan 8.290 nan 0.000 0.487 382 A N 0.968 123.812 122.820 0.040 0.000 3.005 382 A HA 0.939 5.260 4.320 0.000 0.000 0.282 382 A C 0.547 178.140 177.584 0.015 0.000 1.218 382 A CA 0.358 52.408 52.037 0.022 0.000 0.703 382 A CB 0.709 19.712 19.000 0.005 0.000 1.387 382 A HN 1.816 nan 8.150 nan 0.000 0.592 383 A N -1.953 120.870 122.820 0.005 0.000 2.167 383 A HA 0.529 4.849 4.320 0.000 0.000 0.184 383 A C 0.552 178.135 177.584 -0.001 0.000 1.675 383 A CA 1.309 53.349 52.037 0.004 0.000 1.215 383 A CB 0.037 19.040 19.000 0.004 0.000 1.427 383 A HN 0.824 nan 8.150 nan 0.000 0.457 384 T N -0.819 113.731 114.554 -0.006 0.000 2.924 384 T HA 0.352 4.702 4.350 0.000 0.000 0.291 384 T C 0.613 175.305 174.700 -0.013 0.000 1.045 384 T CA -0.205 61.889 62.100 -0.010 0.000 1.015 384 T CB 2.258 71.118 68.868 -0.013 0.000 1.103 384 T HN 0.298 nan 8.240 nan 0.000 0.496 385 E N 0.537 120.729 120.200 -0.013 0.000 2.268 385 E HA -0.114 4.236 4.350 0.000 0.000 0.195 385 E C 1.316 177.903 176.600 -0.022 0.000 0.995 385 E CA 1.139 57.530 56.400 -0.015 0.000 0.836 385 E CB 0.136 29.828 29.700 -0.013 0.000 0.763 385 E HN 0.641 nan 8.360 nan 0.000 0.491 386 T N 0.445 114.984 114.554 -0.024 0.000 2.706 386 T HA -0.168 4.182 4.350 0.000 0.000 0.255 386 T C 1.667 176.343 174.700 -0.040 0.000 1.048 386 T CA 1.179 63.259 62.100 -0.032 0.000 1.153 386 T CB -0.396 68.455 68.868 -0.029 0.000 0.865 386 T HN 0.284 nan 8.240 nan 0.000 0.414 387 E N 0.543 120.721 120.200 -0.037 0.000 2.187 387 E HA -0.216 4.134 4.350 0.000 0.000 0.199 387 E C 2.067 178.630 176.600 -0.062 0.000 1.004 387 E CA 0.963 57.335 56.400 -0.046 0.000 0.813 387 E CB -0.179 29.502 29.700 -0.031 0.000 0.736 387 E HN 0.270 nan 8.360 nan 0.000 0.468 388 L N 1.193 122.390 121.223 -0.045 0.000 2.007 388 L HA -0.130 4.210 4.340 0.000 0.000 0.205 388 L C 2.123 178.959 176.870 -0.057 0.000 1.073 388 L CA 1.868 56.682 54.840 -0.044 0.000 0.744 388 L CB -0.317 41.731 42.059 -0.018 0.000 0.898 388 L HN -0.054 nan 8.230 nan 0.000 0.435 389 K N -0.552 119.822 120.400 -0.044 0.000 2.127 389 K HA -0.261 4.059 4.320 0.000 0.000 0.208 389 K C 2.086 178.656 176.600 -0.050 0.000 1.047 389 K CA 1.744 58.007 56.287 -0.039 0.000 0.927 389 K CB -0.285 32.188 32.500 -0.046 0.000 0.716 389 K HN 0.468 nan 8.250 nan 0.000 0.450 390 E N 1.539 121.692 120.200 -0.078 0.000 2.016 390 E HA -0.169 4.181 4.350 0.000 0.000 0.190 390 E C 1.799 178.291 176.600 -0.180 0.000 0.985 390 E CA 1.277 57.621 56.400 -0.095 0.000 0.802 390 E CB 0.158 29.800 29.700 -0.096 0.000 0.762 390 E HN 0.216 nan 8.360 nan 0.000 0.448 391 K N 0.653 120.872 120.400 -0.302 0.000 2.063 391 K HA -0.202 4.118 4.320 0.000 0.000 0.208 391 K C 2.251 178.482 176.600 -0.615 0.000 1.048 391 K CA 1.472 57.331 56.287 -0.714 0.000 0.928 391 K CB -0.191 31.923 32.500 -0.643 0.000 0.713 391 K HN -0.094 nan 8.250 nan 0.000 0.442 392 K N 1.113 121.379 120.400 -0.223 0.000 2.001 392 K HA -0.258 4.062 4.320 0.000 0.000 0.214 392 K C 2.015 178.607 176.600 -0.014 0.000 1.050 392 K CA 2.081 58.338 56.287 -0.050 0.000 0.934 392 K CB -0.675 31.825 32.500 -0.000 0.000 0.718 392 K HN 0.212 nan 8.250 nan 0.000 0.443 393 H N -0.101 118.907 119.070 -0.104 0.000 2.267 393 H HA -0.028 4.528 4.556 0.000 0.000 0.297 393 H C 2.227 177.514 175.328 -0.067 0.000 1.080 393 H CA 2.555 58.562 56.048 -0.068 0.000 1.278 393 H CB -0.166 29.554 29.762 -0.071 0.000 1.365 393 H HN 0.276 nan 8.280 nan 0.000 0.489 394 R N -0.478 119.971 120.500 -0.086 0.000 2.115 394 R HA -0.192 4.148 4.340 0.000 0.000 0.239 394 R C 2.408 178.705 176.300 -0.004 0.000 1.133 394 R CA 2.364 58.394 56.100 -0.117 0.000 0.935 394 R CB -0.617 29.561 30.300 -0.203 0.000 0.853 394 R HN 0.417 nan 8.270 nan 0.000 0.433 395 F N 0.125 120.049 119.950 -0.043 0.000 2.134 395 F HA -0.200 4.327 4.527 0.000 0.000 0.299 395 F C 2.628 178.384 175.800 -0.073 0.000 1.097 395 F CA 0.986 58.957 58.000 -0.048 0.000 1.264 395 F CB -0.234 38.747 39.000 -0.031 0.000 1.001 395 F HN 0.322 nan 8.300 nan 0.000 0.479 396 E N 0.709 120.963 120.200 0.091 0.000 2.077 396 E HA -0.228 4.122 4.350 0.000 0.000 0.193 396 E C 1.675 178.236 176.600 -0.064 0.000 0.989 396 E CA 1.577 57.974 56.400 -0.004 0.000 0.800 396 E CB -0.006 29.668 29.700 -0.043 0.000 0.746 396 E HN 0.304 nan 8.360 nan 0.000 0.452 397 D N 0.150 120.464 120.400 -0.144 0.000 2.084 397 D HA -0.153 4.487 4.640 0.000 0.000 0.194 397 D C 1.903 178.168 176.300 -0.059 0.000 0.990 397 D CA 1.331 55.244 54.000 -0.146 0.000 0.826 397 D CB -0.460 40.205 40.800 -0.225 0.000 0.971 397 D HN 0.271 nan 8.370 nan 0.000 0.453 398 A N 1.104 123.916 122.820 -0.014 0.000 1.927 398 A HA -0.219 4.101 4.320 0.000 0.000 0.220 398 A C 2.169 179.750 177.584 -0.004 0.000 1.185 398 A CA 1.471 53.517 52.037 0.014 0.000 0.639 398 A CB -0.816 18.229 19.000 0.075 0.000 0.820 398 A HN 0.257 nan 8.150 nan 0.000 0.451 399 L N 0.682 121.901 121.223 -0.006 0.000 1.961 399 L HA -0.186 4.154 4.340 0.000 0.000 0.210 399 L C 1.993 178.846 176.870 -0.028 0.000 1.072 399 L CA 2.520 57.346 54.840 -0.022 0.000 0.749 399 L CB -1.005 41.039 42.059 -0.024 0.000 0.889 399 L HN 0.420 nan 8.230 nan 0.000 0.432 400 N N 0.330 119.010 118.700 -0.034 0.000 2.094 400 N HA -0.241 4.499 4.740 0.000 0.000 0.191 400 N C 1.767 177.259 175.510 -0.029 0.000 1.023 400 N CA 1.715 54.744 53.050 -0.035 0.000 0.857 400 N CB -0.541 37.920 38.487 -0.043 0.000 1.013 400 N HN 0.577 nan 8.380 nan 0.000 0.426 401 A N 1.231 124.033 122.820 -0.029 0.000 1.841 401 A HA -0.167 4.153 4.320 0.000 0.000 0.216 401 A C 2.468 180.041 177.584 -0.018 0.000 1.199 401 A CA 2.490 54.513 52.037 -0.023 0.000 0.621 401 A CB -1.355 17.633 19.000 -0.021 0.000 0.835 401 A HN 0.348 nan 8.150 nan 0.000 0.445 402 T N 0.152 114.695 114.554 -0.018 0.000 2.699 402 T HA -0.208 4.142 4.350 0.000 0.000 0.268 402 T C 1.992 176.682 174.700 -0.016 0.000 1.036 402 T CA 1.665 63.755 62.100 -0.016 0.000 1.147 402 T CB -0.358 68.498 68.868 -0.019 0.000 0.862 402 T HN 0.493 nan 8.240 nan 0.000 0.446 403 R N 1.150 121.639 120.500 -0.019 0.000 2.073 403 R HA 0.024 4.364 4.340 0.000 0.000 0.234 403 R C 2.896 179.187 176.300 -0.014 0.000 1.134 403 R CA 1.404 57.493 56.100 -0.018 0.000 0.952 403 R CB -0.652 29.634 30.300 -0.023 0.000 0.850 403 R HN 0.429 nan 8.270 nan 0.000 0.433 404 A N 1.544 124.355 122.820 -0.015 0.000 1.898 404 A HA -0.052 4.268 4.320 0.000 0.000 0.216 404 A C 2.448 180.026 177.584 -0.009 0.000 1.181 404 A CA 1.504 53.534 52.037 -0.012 0.000 0.620 404 A CB -0.577 18.415 19.000 -0.013 0.000 0.819 404 A HN 0.379 nan 8.150 nan 0.000 0.442 405 A N -0.463 122.351 122.820 -0.010 0.000 1.948 405 A HA -0.087 4.233 4.320 0.000 0.000 0.220 405 A C 2.181 179.762 177.584 -0.006 0.000 1.177 405 A CA 2.015 54.047 52.037 -0.008 0.000 0.636 405 A CB -0.887 18.108 19.000 -0.009 0.000 0.815 405 A HN 0.441 nan 8.150 nan 0.000 0.449 406 V N -0.120 119.790 119.914 -0.006 0.000 2.548 406 V HA -0.213 3.907 4.120 0.000 0.000 0.249 406 V C 2.313 178.406 176.094 -0.002 0.000 1.055 406 V CA 1.991 64.289 62.300 -0.004 0.000 1.065 406 V CB -0.771 31.049 31.823 -0.005 0.000 0.681 406 V HN 0.642 nan 8.190 nan 0.000 0.462 407 E N 0.297 120.495 120.200 -0.003 0.000 2.051 407 E HA -0.190 4.160 4.350 0.000 0.000 0.192 407 E C 1.383 177.983 176.600 0.001 0.000 0.991 407 E CA 1.411 57.810 56.400 -0.001 0.000 0.799 407 E CB -0.009 29.690 29.700 -0.002 0.000 0.748 407 E HN 0.649 nan 8.360 nan 0.000 0.449 408 E N -0.604 119.596 120.200 -0.000 0.000 2.810 408 E HA 0.235 4.585 4.350 0.000 0.000 0.214 408 E C -0.007 176.593 176.600 0.001 0.000 0.980 408 E CA 0.031 56.431 56.400 0.001 0.000 1.159 408 E CB 1.486 31.187 29.700 0.001 0.000 1.047 408 E HN 0.250 nan 8.360 nan 0.000 0.484 409 G N 2.046 110.846 108.800 0.000 0.000 2.796 409 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 409 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 409 G C -0.185 174.714 174.900 -0.001 0.000 1.381 409 G CA -0.177 44.924 45.100 0.000 0.000 0.867 409 G HN 0.281 nan 8.290 nan 0.000 0.552 410 I N -2.338 118.232 120.570 -0.000 0.000 2.740 410 I HA 0.908 5.078 4.170 0.000 0.000 0.303 410 I C 0.393 176.510 176.117 0.001 0.000 1.044 410 I CA -1.291 60.008 61.300 -0.001 0.000 1.064 410 I CB 2.113 40.111 38.000 -0.003 0.000 1.249 410 I HN 1.229 nan 8.210 nan 0.000 0.433 411 V N 0.317 120.231 119.914 -0.000 0.000 3.102 411 V HA 0.708 4.828 4.120 0.000 0.000 0.312 411 V C -2.860 173.233 176.094 -0.001 0.000 1.135 411 V CA -2.647 59.655 62.300 0.003 0.000 1.022 411 V CB 1.273 33.099 31.823 0.004 0.000 1.056 411 V HN 0.633 nan 8.190 nan 0.000 0.436 412 P HA 0.277 nan 4.420 nan 0.000 0.265 412 P C 0.366 177.658 177.300 -0.014 0.000 1.193 412 P CA 0.894 63.991 63.100 -0.004 0.000 0.765 412 P CB 0.513 32.217 31.700 0.007 0.000 0.823 413 G N 1.817 110.600 108.800 -0.028 0.000 2.509 413 G HA2 0.422 4.382 3.960 0.000 0.000 0.269 413 G HA3 0.422 4.382 3.960 0.000 0.000 0.269 413 G C 0.655 175.527 174.900 -0.046 0.000 1.416 413 G CA -0.354 44.725 45.100 -0.035 0.000 1.052 413 G HN 0.777 nan 8.290 nan 0.000 0.542 414 G N -1.996 106.771 108.800 -0.054 0.000 2.283 414 G HA2 0.198 4.158 3.960 0.000 0.000 0.280 414 G HA3 0.198 4.158 3.960 0.000 0.000 0.280 414 G C 1.571 176.449 174.900 -0.036 0.000 1.029 414 G CA 1.224 46.287 45.100 -0.062 0.000 0.840 414 G HN 2.461 nan 8.290 nan 0.000 0.505 415 G N -2.507 106.280 108.800 -0.022 0.000 2.284 415 G HA2 -0.303 3.658 3.960 0.000 0.000 0.261 415 G HA3 -0.303 3.658 3.960 0.000 0.000 0.261 415 G C 1.597 176.498 174.900 0.001 0.000 0.997 415 G CA 1.391 46.486 45.100 -0.008 0.000 0.621 415 G HN 1.514 nan 8.290 nan 0.000 0.534 416 V N 0.881 120.793 119.914 -0.004 0.000 2.317 416 V HA -0.279 3.841 4.120 0.000 0.000 0.251 416 V C 2.955 179.062 176.094 0.021 0.000 1.065 416 V CA 3.212 65.519 62.300 0.012 0.000 1.049 416 V CB -1.089 30.735 31.823 0.002 0.000 0.651 416 V HN 0.588 nan 8.190 nan 0.000 0.450 417 T N -0.003 114.559 114.554 0.013 0.000 2.746 417 T HA -0.108 4.242 4.350 0.000 0.000 0.267 417 T C 1.870 176.580 174.700 0.017 0.000 1.039 417 T CA 1.441 63.551 62.100 0.016 0.000 1.142 417 T CB -0.287 68.587 68.868 0.010 0.000 0.866 417 T HN 0.325 nan 8.240 nan 0.000 0.444 418 L N 0.423 121.654 121.223 0.013 0.000 2.131 418 L HA -0.057 4.283 4.340 0.000 0.000 0.210 418 L C 2.396 179.277 176.870 0.019 0.000 1.092 418 L CA 0.954 55.802 54.840 0.014 0.000 0.759 418 L CB -0.528 41.537 42.059 0.010 0.000 0.903 418 L HN 0.286 nan 8.230 nan 0.000 0.435 419 L N -0.854 120.384 121.223 0.024 0.000 1.994 419 L HA -0.176 4.164 4.340 0.000 0.000 0.208 419 L C 2.686 179.577 176.870 0.036 0.000 1.071 419 L CA 0.938 55.797 54.840 0.032 0.000 0.745 419 L CB -0.578 41.507 42.059 0.043 0.000 0.892 419 L HN 0.233 nan 8.230 nan 0.000 0.431 420 R N 0.372 120.895 120.500 0.039 0.000 2.303 420 R HA -0.091 4.249 4.340 0.000 0.000 0.225 420 R C 2.011 178.328 176.300 0.029 0.000 1.114 420 R CA 1.114 57.238 56.100 0.039 0.000 1.007 420 R CB -0.907 29.418 30.300 0.041 0.000 0.861 420 R HN 0.370 nan 8.270 nan 0.000 0.471 421 A N 0.823 123.658 122.820 0.024 0.000 2.067 421 A HA 0.013 4.333 4.320 0.000 0.000 0.217 421 A C 2.183 179.778 177.584 0.018 0.000 1.156 421 A CA 0.340 52.389 52.037 0.019 0.000 0.683 421 A CB -0.263 18.747 19.000 0.016 0.000 0.808 421 A HN 0.156 nan 8.150 nan 0.000 0.455 422 I N 0.730 121.313 120.570 0.021 0.000 2.118 422 I HA -0.347 3.823 4.170 0.000 0.000 0.241 422 I C 2.744 178.871 176.117 0.018 0.000 1.070 422 I CA 1.751 63.063 61.300 0.019 0.000 1.327 422 I CB -0.594 37.420 38.000 0.022 0.000 1.034 422 I HN 0.350 nan 8.210 nan 0.000 0.405 423 S N 1.404 117.116 115.700 0.020 0.000 2.372 423 S HA -0.312 4.158 4.470 0.000 0.000 0.227 423 S C 2.264 176.873 174.600 0.014 0.000 1.044 423 S CA 1.513 59.724 58.200 0.018 0.000 1.050 423 S CB -0.876 62.336 63.200 0.020 0.000 0.901 423 S HN 0.579 nan 8.310 nan 0.000 0.447 424 A N 1.416 124.245 122.820 0.014 0.000 1.940 424 A HA -0.034 4.287 4.320 0.000 0.000 0.219 424 A C 2.422 180.013 177.584 0.011 0.000 1.176 424 A CA 1.796 53.841 52.037 0.012 0.000 0.631 424 A CB -1.020 17.988 19.000 0.012 0.000 0.814 424 A HN 0.412 nan 8.150 nan 0.000 0.446 425 V N 0.156 120.077 119.914 0.011 0.000 2.358 425 V HA -0.201 3.919 4.120 0.000 0.000 0.246 425 V C 2.422 178.522 176.094 0.010 0.000 1.047 425 V CA 1.856 64.162 62.300 0.010 0.000 1.035 425 V CB -0.868 30.962 31.823 0.011 0.000 0.658 425 V HN 0.509 nan 8.190 nan 0.000 0.452 426 E N 0.258 120.464 120.200 0.011 0.000 2.038 426 E HA -0.233 4.117 4.350 0.000 0.000 0.195 426 E C 2.297 178.902 176.600 0.008 0.000 1.000 426 E CA 1.381 57.787 56.400 0.010 0.000 0.803 426 E CB -0.334 29.372 29.700 0.011 0.000 0.750 426 E HN 0.595 nan 8.360 nan 0.000 0.448 427 E N 0.767 120.972 120.200 0.008 0.000 2.097 427 E HA -0.203 4.147 4.350 0.000 0.000 0.196 427 E C 2.250 178.854 176.600 0.007 0.000 1.000 427 E CA 0.642 57.047 56.400 0.007 0.000 0.804 427 E CB -0.407 29.298 29.700 0.008 0.000 0.740 427 E HN 0.155 nan 8.360 nan 0.000 0.454 428 L N 1.028 122.255 121.223 0.007 0.000 2.017 428 L HA -0.129 4.211 4.340 0.000 0.000 0.208 428 L C 2.271 179.145 176.870 0.006 0.000 1.073 428 L CA 1.434 56.277 54.840 0.006 0.000 0.745 428 L CB -0.569 41.494 42.059 0.007 0.000 0.894 428 L HN 0.040 nan 8.230 nan 0.000 0.432 429 I N -0.209 120.365 120.570 0.006 0.000 2.151 429 I HA -0.381 3.789 4.170 0.000 0.000 0.243 429 I C 2.363 178.483 176.117 0.005 0.000 1.080 429 I CA 1.747 63.050 61.300 0.006 0.000 1.339 429 I CB -0.554 37.450 38.000 0.007 0.000 1.039 429 I HN 0.291 nan 8.210 nan 0.000 0.409 430 K N 0.904 121.307 120.400 0.005 0.000 2.281 430 K HA -0.172 4.148 4.320 0.000 0.000 0.203 430 K C 1.513 178.115 176.600 0.004 0.000 1.046 430 K CA 1.167 57.456 56.287 0.005 0.000 0.938 430 K CB -0.104 32.399 32.500 0.005 0.000 0.737 430 K HN 0.410 nan 8.250 nan 0.000 0.458 431 K N 0.044 120.447 120.400 0.004 0.000 2.358 431 K HA 0.200 4.520 4.320 0.000 0.000 0.197 431 K C 0.077 176.679 176.600 0.004 0.000 1.025 431 K CA -0.032 56.258 56.287 0.004 0.000 1.104 431 K CB 0.511 33.013 32.500 0.004 0.000 0.855 431 K HN -0.009 nan 8.250 nan 0.000 0.531 432 L N 0.693 121.919 121.223 0.004 0.000 2.322 432 L HA 0.449 4.789 4.340 0.000 0.000 0.269 432 L C -0.425 176.447 176.870 0.004 0.000 1.012 432 L CA -0.766 54.077 54.840 0.004 0.000 0.815 432 L CB 1.883 43.944 42.059 0.005 0.000 1.295 432 L HN 0.043 nan 8.230 nan 0.000 0.438 433 E N 0.061 120.264 120.200 0.004 0.000 2.433 433 E HA 0.572 4.922 4.350 0.000 0.000 0.278 433 E C -0.371 176.231 176.600 0.004 0.000 0.976 433 E CA 0.040 56.442 56.400 0.004 0.000 0.793 433 E CB 2.263 31.965 29.700 0.003 0.000 1.311 433 E HN 0.745 nan 8.360 nan 0.000 0.460 434 G N 2.404 111.206 108.800 0.004 0.000 2.593 434 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 434 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 434 G C 0.319 175.221 174.900 0.004 0.000 1.312 434 G CA 0.193 45.296 45.100 0.004 0.000 0.896 434 G HN 0.677 nan 8.290 nan 0.000 0.574 435 D N 0.123 120.525 120.400 0.005 0.000 2.178 435 D HA -0.051 4.589 4.640 0.000 0.000 0.201 435 D C 2.071 178.374 176.300 0.005 0.000 0.980 435 D CA 1.467 55.470 54.000 0.005 0.000 0.842 435 D CB -0.125 40.678 40.800 0.005 0.000 0.948 435 D HN 0.629 nan 8.370 nan 0.000 0.472 436 E N 0.665 120.868 120.200 0.005 0.000 2.085 436 E HA -0.184 4.166 4.350 0.000 0.000 0.194 436 E C 2.017 178.620 176.600 0.005 0.000 0.994 436 E CA 1.191 57.594 56.400 0.005 0.000 0.801 436 E CB 0.035 29.738 29.700 0.005 0.000 0.743 436 E HN 0.177 nan 8.360 nan 0.000 0.453 437 A N -0.012 122.811 122.820 0.005 0.000 1.933 437 A HA -0.169 4.151 4.320 0.000 0.000 0.218 437 A C 2.345 179.932 177.584 0.006 0.000 1.175 437 A CA 1.919 53.959 52.037 0.005 0.000 0.628 437 A CB -0.865 18.138 19.000 0.005 0.000 0.814 437 A HN 0.321 nan 8.150 nan 0.000 0.444 438 T N -0.088 114.470 114.554 0.006 0.000 2.684 438 T HA -0.082 4.268 4.350 0.000 0.000 0.267 438 T C 2.005 176.708 174.700 0.006 0.000 1.036 438 T CA 1.573 63.677 62.100 0.006 0.000 1.148 438 T CB -0.765 68.106 68.868 0.006 0.000 0.863 438 T HN 0.596 nan 8.240 nan 0.000 0.436 439 G N 1.381 110.184 108.800 0.006 0.000 2.491 439 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 439 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 439 G C 1.878 176.782 174.900 0.006 0.000 1.180 439 G CA 1.132 46.236 45.100 0.006 0.000 0.774 439 G HN 0.597 nan 8.290 nan 0.000 0.562 440 A N 0.831 123.655 122.820 0.006 0.000 1.917 440 A HA -0.132 4.188 4.320 0.000 0.000 0.219 440 A C 2.320 179.908 177.584 0.007 0.000 1.182 440 A CA 2.233 54.274 52.037 0.007 0.000 0.633 440 A CB -0.436 18.568 19.000 0.006 0.000 0.819 440 A HN 0.436 nan 8.150 nan 0.000 0.448 441 K N -0.598 119.807 120.400 0.007 0.000 2.097 441 K HA -0.044 4.276 4.320 0.000 0.000 0.206 441 K C 1.814 178.419 176.600 0.008 0.000 1.049 441 K CA 1.403 57.694 56.287 0.007 0.000 0.933 441 K CB -0.363 32.141 32.500 0.007 0.000 0.717 441 K HN 0.568 nan 8.250 nan 0.000 0.442 442 I N 0.677 121.252 120.570 0.007 0.000 2.179 442 I HA -0.287 3.883 4.170 0.000 0.000 0.242 442 I C 2.252 178.374 176.117 0.008 0.000 1.088 442 I CA 1.142 62.447 61.300 0.007 0.000 1.357 442 I CB -0.351 37.653 38.000 0.007 0.000 1.051 442 I HN -0.063 nan 8.210 nan 0.000 0.409 443 V N 0.936 120.854 119.914 0.008 0.000 2.332 443 V HA -0.311 3.809 4.120 0.000 0.000 0.248 443 V C 2.658 178.757 176.094 0.009 0.000 1.055 443 V CA 2.083 64.388 62.300 0.008 0.000 1.038 443 V CB -0.822 31.005 31.823 0.008 0.000 0.651 443 V HN 0.440 nan 8.190 nan 0.000 0.450 444 R N 0.158 120.664 120.500 0.009 0.000 2.091 444 R HA -0.259 4.081 4.340 0.000 0.000 0.238 444 R C 2.441 178.748 176.300 0.011 0.000 1.136 444 R CA 2.125 58.231 56.100 0.011 0.000 0.959 444 R CB -0.247 30.060 30.300 0.011 0.000 0.856 444 R HN 0.380 nan 8.270 nan 0.000 0.437 445 R N 0.742 121.248 120.500 0.010 0.000 2.066 445 R HA 0.021 4.361 4.340 0.000 0.000 0.232 445 R C 1.984 178.290 176.300 0.010 0.000 1.131 445 R CA 1.947 58.053 56.100 0.010 0.000 0.955 445 R CB -0.968 29.338 30.300 0.009 0.000 0.851 445 R HN 0.307 nan 8.270 nan 0.000 0.432 446 A N 1.148 123.973 122.820 0.009 0.000 1.873 446 A HA -0.152 4.168 4.320 0.000 0.000 0.218 446 A C 2.305 179.895 177.584 0.009 0.000 1.193 446 A CA 1.851 53.893 52.037 0.009 0.000 0.629 446 A CB -0.943 18.062 19.000 0.008 0.000 0.826 446 A HN 0.394 nan 8.150 nan 0.000 0.447 447 L N -0.661 120.569 121.223 0.010 0.000 2.283 447 L HA -0.291 4.049 4.340 0.000 0.000 0.217 447 L C 2.392 179.270 176.870 0.013 0.000 1.104 447 L CA 1.780 56.627 54.840 0.012 0.000 0.772 447 L CB -0.627 41.440 42.059 0.013 0.000 0.899 447 L HN 0.537 nan 8.230 nan 0.000 0.439 448 E N -0.877 119.331 120.200 0.013 0.000 2.230 448 E HA -0.130 4.220 4.350 0.000 0.000 0.192 448 E C 2.005 178.612 176.600 0.012 0.000 0.987 448 E CA 0.140 56.549 56.400 0.015 0.000 0.841 448 E CB 0.118 29.828 29.700 0.015 0.000 0.783 448 E HN 0.389 nan 8.360 nan 0.000 0.481 449 E N 0.591 120.797 120.200 0.010 0.000 2.033 449 E HA -0.166 4.184 4.350 0.000 0.000 0.199 449 E C -0.674 175.931 176.600 0.008 0.000 1.011 449 E CA 1.381 57.786 56.400 0.009 0.000 0.815 449 E CB -1.646 28.058 29.700 0.008 0.000 0.755 449 E HN 0.232 nan 8.360 nan 0.000 0.451 450 P HA -0.208 nan 4.420 nan 0.000 0.213 450 P C 1.402 178.704 177.300 0.004 0.000 1.176 450 P CA 2.537 65.639 63.100 0.004 0.000 0.919 450 P CB -0.252 31.449 31.700 0.002 0.000 0.791 451 A N -0.510 122.313 122.820 0.005 0.000 1.873 451 A HA -0.301 4.019 4.320 0.000 0.000 0.218 451 A C 2.410 179.998 177.584 0.006 0.000 1.193 451 A CA 2.272 54.312 52.037 0.006 0.000 0.629 451 A CB -1.414 17.593 19.000 0.011 0.000 0.826 451 A HN 0.015 nan 8.150 nan 0.000 0.447 452 R N -1.223 119.280 120.500 0.006 0.000 2.080 452 R HA -0.243 4.097 4.340 0.000 0.000 0.236 452 R C 2.531 178.838 176.300 0.012 0.000 1.137 452 R CA 2.099 58.202 56.100 0.005 0.000 0.943 452 R CB -0.335 29.970 30.300 0.008 0.000 0.846 452 R HN 0.591 nan 8.270 nan 0.000 0.431 453 Q N 0.699 120.507 119.800 0.013 0.000 2.096 453 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 453 Q C 1.880 177.892 176.000 0.020 0.000 0.982 453 Q CA 1.877 57.690 55.803 0.016 0.000 0.850 453 Q CB -0.234 28.510 28.738 0.011 0.000 0.901 453 Q HN 0.468 nan 8.270 nan 0.000 0.422 454 I N -0.144 120.434 120.570 0.014 0.000 2.099 454 I HA -0.326 3.844 4.170 0.000 0.000 0.239 454 I C 2.258 178.393 176.117 0.029 0.000 1.066 454 I CA 1.140 62.445 61.300 0.010 0.000 1.324 454 I CB -0.699 37.297 38.000 -0.007 0.000 1.037 454 I HN 0.311 nan 8.210 nan 0.000 0.401 455 A N 0.301 123.146 122.820 0.041 0.000 1.892 455 A HA -0.310 4.010 4.320 0.000 0.000 0.218 455 A C 2.191 179.848 177.584 0.122 0.000 1.188 455 A CA 2.314 54.389 52.037 0.063 0.000 0.631 455 A CB -0.729 18.253 19.000 -0.030 0.000 0.822 455 A HN 0.440 nan 8.150 nan 0.000 0.447 456 E N 0.350 120.600 120.200 0.083 0.000 2.023 456 E HA -0.196 4.154 4.350 0.000 0.000 0.196 456 E C 1.915 178.575 176.600 0.099 0.000 1.003 456 E CA 1.725 58.178 56.400 0.089 0.000 0.809 456 E CB -0.205 29.525 29.700 0.049 0.000 0.755 456 E HN 0.604 nan 8.360 nan 0.000 0.449 457 N N -0.002 118.741 118.700 0.071 0.000 2.205 457 N HA -0.178 4.562 4.740 0.000 0.000 0.186 457 N C 1.431 176.997 175.510 0.094 0.000 1.015 457 N CA 1.326 54.413 53.050 0.062 0.000 0.862 457 N CB -0.383 38.126 38.487 0.037 0.000 0.986 457 N HN 0.248 nan 8.380 nan 0.000 0.429 458 A N 0.070 122.971 122.820 0.134 0.000 2.209 458 A HA 0.295 4.615 4.320 0.000 0.000 0.212 458 A C 1.333 179.149 177.584 0.387 0.000 1.158 458 A CA 0.987 53.149 52.037 0.208 0.000 0.742 458 A CB -0.385 18.686 19.000 0.118 0.000 0.790 458 A HN 0.357 nan 8.150 nan 0.000 0.472 459 G N -2.290 106.695 108.800 0.308 0.000 2.270 459 G HA2 -0.186 3.774 3.960 0.000 0.000 0.224 459 G HA3 -0.186 3.774 3.960 0.000 0.000 0.224 459 G C -0.392 174.569 174.900 0.101 0.000 1.079 459 G CA 0.158 45.361 45.100 0.172 0.000 0.807 459 G HN 0.419 nan 8.290 nan 0.000 0.492 460 Y N -0.808 119.510 120.300 0.030 0.000 2.605 460 Y HA 0.563 5.113 4.550 0.000 0.000 0.343 460 Y C 0.570 176.450 175.900 -0.033 0.000 1.036 460 Y CA -1.600 56.499 58.100 -0.003 0.000 1.065 460 Y CB 1.093 39.538 38.460 -0.025 0.000 1.288 460 Y HN 0.147 nan 8.280 nan 0.000 0.481 461 E N 1.095 121.354 120.200 0.099 0.000 1.944 461 E HA 0.131 4.481 4.350 0.000 0.000 0.272 461 E C 0.811 177.420 176.600 0.015 0.000 1.195 461 E CA 0.137 56.560 56.400 0.038 0.000 0.926 461 E CB 0.624 30.334 29.700 0.016 0.000 1.051 461 E HN 0.960 nan 8.360 nan 0.000 0.404 462 G N 3.150 111.962 108.800 0.020 0.000 2.721 462 G HA2 -0.436 3.524 3.960 0.000 0.000 0.218 462 G HA3 -0.436 3.524 3.960 0.000 0.000 0.218 462 G C 1.645 176.538 174.900 -0.011 0.000 1.265 462 G CA 1.351 46.450 45.100 -0.001 0.000 0.796 462 G HN 0.590 nan 8.290 nan 0.000 0.620 463 S N 0.199 115.900 115.700 0.002 0.000 2.392 463 S HA -0.199 4.271 4.470 0.000 0.000 0.232 463 S C 2.275 176.879 174.600 0.006 0.000 1.041 463 S CA 1.931 60.134 58.200 0.006 0.000 1.026 463 S CB -0.789 62.416 63.200 0.008 0.000 0.845 463 S HN 0.197 nan 8.310 nan 0.000 0.465 464 V N 2.343 122.258 119.914 0.002 0.000 2.237 464 V HA -0.146 3.974 4.120 0.000 0.000 0.245 464 V C 2.512 178.615 176.094 0.015 0.000 1.046 464 V CA 2.060 64.364 62.300 0.007 0.000 1.007 464 V CB -0.775 31.052 31.823 0.007 0.000 0.638 464 V HN 0.487 nan 8.190 nan 0.000 0.445 465 I N -0.072 120.479 120.570 -0.031 0.000 2.208 465 I HA -0.231 3.939 4.170 0.000 0.000 0.245 465 I C 2.345 178.492 176.117 0.049 0.000 1.097 465 I CA 1.354 62.626 61.300 -0.047 0.000 1.363 465 I CB -0.427 37.308 38.000 -0.441 0.000 1.051 465 I HN 0.160 nan 8.210 nan 0.000 0.413 466 V N 0.248 120.169 119.914 0.012 0.000 2.568 466 V HA -0.300 3.820 4.120 0.000 0.000 0.253 466 V C 2.357 178.492 176.094 0.069 0.000 1.072 466 V CA 1.733 64.058 62.300 0.042 0.000 1.084 466 V CB -0.693 31.144 31.823 0.023 0.000 0.676 466 V HN 0.432 nan 8.190 nan 0.000 0.469 467 Q N 0.356 120.192 119.800 0.059 0.000 2.008 467 Q HA -0.139 4.201 4.340 0.000 0.000 0.196 467 Q C 2.298 178.343 176.000 0.075 0.000 0.973 467 Q CA 1.664 57.499 55.803 0.053 0.000 0.826 467 Q CB -0.427 28.329 28.738 0.030 0.000 0.894 467 Q HN 0.690 nan 8.270 nan 0.000 0.439 468 Q N -0.363 119.485 119.800 0.081 0.000 2.308 468 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 468 Q C 1.974 178.089 176.000 0.193 0.000 0.985 468 Q CA 1.210 57.041 55.803 0.046 0.000 0.881 468 Q CB -0.111 28.562 28.738 -0.108 0.000 0.917 468 Q HN 0.443 nan 8.270 nan 0.000 0.443 469 I N 0.084 120.833 120.570 0.298 0.000 2.277 469 I HA -0.218 3.953 4.170 0.000 0.000 0.243 469 I C 1.926 178.196 176.117 0.256 0.000 1.094 469 I CA 0.812 62.329 61.300 0.361 0.000 1.393 469 I CB -0.080 38.070 38.000 0.251 0.000 1.078 469 I HN 0.164 nan 8.210 nan 0.000 0.417 470 L N 0.685 122.001 121.223 0.154 0.000 2.456 470 L HA -0.117 4.223 4.340 0.000 0.000 0.224 470 L C 2.663 179.581 176.870 0.079 0.000 1.148 470 L CA 0.598 55.500 54.840 0.103 0.000 0.825 470 L CB -0.581 41.520 42.059 0.069 0.000 0.937 470 L HN 0.226 nan 8.230 nan 0.000 0.450 471 A N -0.226 122.643 122.820 0.080 0.000 1.855 471 A HA -0.161 4.159 4.320 0.000 0.000 0.215 471 A C 1.258 178.843 177.584 0.001 0.000 1.191 471 A CA 0.609 52.662 52.037 0.027 0.000 0.613 471 A CB -0.287 18.716 19.000 0.005 0.000 0.829 471 A HN 0.289 nan 8.150 nan 0.000 0.442 472 E N 0.300 120.502 120.200 0.003 0.000 2.328 472 E HA 0.228 4.578 4.350 0.000 0.000 0.265 472 E C 0.399 176.993 176.600 -0.010 0.000 1.057 472 E CA 0.679 57.019 56.400 -0.100 0.000 0.916 472 E CB 0.487 29.990 29.700 -0.330 0.000 0.993 472 E HN 0.290 nan 8.360 nan 0.000 0.446 473 T N 4.058 118.593 114.554 -0.032 0.000 2.990 473 T HA 0.088 4.438 4.350 0.000 0.000 0.250 473 T C 1.205 175.901 174.700 -0.007 0.000 1.041 473 T CA -0.097 62.002 62.100 -0.002 0.000 1.010 473 T CB 0.164 69.029 68.868 -0.005 0.000 1.003 473 T HN 0.289 nan 8.240 nan 0.000 0.499 474 K N 1.844 122.223 120.400 -0.036 0.000 1.965 474 K HA -0.053 4.267 4.320 0.000 0.000 0.220 474 K C 0.955 177.555 176.600 -0.001 0.000 1.046 474 K CA 1.158 57.428 56.287 -0.029 0.000 0.974 474 K CB -0.155 32.310 32.500 -0.058 0.000 0.738 474 K HN 0.103 nan 8.250 nan 0.000 0.444 475 N N 1.000 119.704 118.700 0.006 0.000 2.462 475 N HA 0.072 4.812 4.740 0.000 0.000 0.242 475 N C -2.073 173.501 175.510 0.107 0.000 1.010 475 N CA -1.993 51.090 53.050 0.055 0.000 0.939 475 N CB 1.342 39.871 38.487 0.070 0.000 1.127 475 N HN -0.049 nan 8.380 nan 0.000 0.509 476 P HA -0.134 nan 4.420 nan 0.000 0.223 476 P C 0.290 177.658 177.300 0.113 0.000 1.144 476 P CA 0.986 64.143 63.100 0.095 0.000 0.783 476 P CB 0.331 32.067 31.700 0.060 0.000 0.771 477 R N -1.839 118.728 120.500 0.112 0.000 2.313 477 R HA 0.025 4.365 4.340 0.000 0.000 0.199 477 R C 0.675 177.060 176.300 0.141 0.000 0.958 477 R CA -0.263 55.895 56.100 0.097 0.000 1.047 477 R CB -0.616 29.728 30.300 0.073 0.000 0.955 477 R HN 0.218 nan 8.270 nan 0.000 0.481 478 Y N 0.987 121.325 120.300 0.063 0.000 2.442 478 Y HA 0.310 4.860 4.550 0.000 0.000 0.330 478 Y C 0.552 176.529 175.900 0.129 0.000 1.129 478 Y CA 0.333 58.493 58.100 0.101 0.000 1.365 478 Y CB 0.711 39.234 38.460 0.105 0.000 1.233 478 Y HN 0.070 nan 8.280 nan 0.000 0.529 479 G N 4.636 113.205 108.800 -0.385 0.000 2.606 479 G HA2 0.334 4.294 3.960 0.000 0.000 0.300 479 G HA3 0.334 4.294 3.960 0.000 0.000 0.300 479 G C -2.291 172.379 174.900 -0.382 0.000 1.360 479 G CA -1.025 43.914 45.100 -0.268 0.000 0.783 479 G HN 0.608 nan 8.290 nan 0.000 0.484 480 F N 1.229 120.841 119.950 -0.564 0.000 2.427 480 F HA 0.566 5.093 4.527 0.000 0.000 0.346 480 F C 0.047 175.534 175.800 -0.521 0.000 1.120 480 F CA -1.018 56.465 58.000 -0.861 0.000 1.033 480 F CB 1.722 40.100 39.000 -1.037 0.000 1.126 480 F HN 0.368 nan 8.300 nan 0.000 0.462 481 N N 5.168 123.214 118.700 -1.090 0.000 2.767 481 N HA 0.244 4.984 4.740 0.000 0.000 0.238 481 N C 0.670 175.461 175.510 -1.199 0.000 1.083 481 N CA 0.253 52.803 53.050 -0.833 0.000 0.964 481 N CB 1.140 39.322 38.487 -0.508 0.000 1.252 481 N HN 0.739 nan 8.380 nan 0.000 0.512 482 A N 3.042 125.216 122.820 -1.077 0.000 2.148 482 A HA -0.154 4.166 4.320 0.000 0.000 0.222 482 A C 2.089 179.363 177.584 -0.517 0.000 1.161 482 A CA 1.882 53.410 52.037 -0.850 0.000 0.662 482 A CB -0.726 18.071 19.000 -0.339 0.000 0.799 482 A HN 0.713 nan 8.150 nan 0.000 0.466 483 A N -0.503 122.075 122.820 -0.403 0.000 1.841 483 A HA -0.047 4.273 4.320 0.000 0.000 0.214 483 A C 2.385 179.856 177.584 -0.188 0.000 1.195 483 A CA 2.316 54.218 52.037 -0.226 0.000 0.611 483 A CB -1.113 17.779 19.000 -0.180 0.000 0.835 483 A HN 0.839 nan 8.150 nan 0.000 0.443 484 T N -4.240 110.169 114.554 -0.242 0.000 3.065 484 T HA 0.400 4.750 4.350 0.000 0.000 0.252 484 T C 1.219 175.843 174.700 -0.127 0.000 1.099 484 T CA 1.061 63.074 62.100 -0.145 0.000 1.063 484 T CB -0.059 68.734 68.868 -0.125 0.000 0.948 484 T HN 1.828 nan 8.240 nan 0.000 0.506 485 G N 1.250 109.844 108.800 -0.343 0.000 2.298 485 G HA2 -0.168 3.792 3.960 0.000 0.000 0.287 485 G HA3 -0.168 3.792 3.960 0.000 0.000 0.287 485 G C -0.444 174.461 174.900 0.009 0.000 1.075 485 G CA 0.071 45.053 45.100 -0.197 0.000 0.960 485 G HN 0.692 nan 8.290 nan 0.000 0.502 486 E N -1.479 118.550 120.200 -0.285 0.000 2.383 486 E HA 0.599 4.949 4.350 0.000 0.000 0.275 486 E C -0.896 175.646 176.600 -0.097 0.000 0.918 486 E CA -1.047 55.374 56.400 0.034 0.000 0.764 486 E CB 1.360 31.086 29.700 0.043 0.000 1.252 486 E HN 0.048 nan 8.360 nan 0.000 0.449 487 F N 1.304 121.297 119.950 0.073 0.000 2.394 487 F HA 0.439 4.966 4.527 0.000 0.000 0.340 487 F C 0.577 176.330 175.800 -0.079 0.000 1.105 487 F CA -0.375 57.581 58.000 -0.075 0.000 1.124 487 F CB 1.238 40.185 39.000 -0.089 0.000 1.145 487 F HN 0.238 nan 8.300 nan 0.000 0.505 488 V N -1.295 118.590 119.914 -0.048 0.000 3.121 488 V HA 0.476 4.596 4.120 0.000 0.000 0.308 488 V C -1.410 174.702 176.094 0.030 0.000 1.492 488 V CA -1.096 61.228 62.300 0.040 0.000 1.034 488 V CB 1.718 33.532 31.823 -0.014 0.000 1.066 488 V HN 0.562 nan 8.190 nan 0.000 0.472 489 D N 1.351 121.795 120.400 0.073 0.000 2.393 489 D HA 0.241 4.881 4.640 0.000 0.000 0.232 489 D C 1.290 177.596 176.300 0.010 0.000 1.192 489 D CA -0.376 53.669 54.000 0.074 0.000 0.882 489 D CB 1.283 42.131 40.800 0.080 0.000 1.038 489 D HN 0.545 nan 8.370 nan 0.000 0.499 490 M N 2.857 122.448 119.600 -0.015 0.000 2.116 490 M HA -0.207 4.273 4.480 0.000 0.000 0.255 490 M C 1.902 178.187 176.300 -0.025 0.000 1.075 490 M CA 1.154 56.429 55.300 -0.043 0.000 1.087 490 M CB -0.810 31.765 32.600 -0.042 0.000 1.340 490 M HN 0.310 nan 8.290 nan 0.000 0.402 491 V N 0.212 120.125 119.914 -0.002 0.000 2.216 491 V HA -0.247 3.873 4.120 0.000 0.000 0.243 491 V C 2.122 178.215 176.094 -0.002 0.000 1.044 491 V CA 1.896 64.196 62.300 -0.000 0.000 0.995 491 V CB -0.819 31.011 31.823 0.011 0.000 0.633 491 V HN 0.469 nan 8.190 nan 0.000 0.446 492 E N 0.132 120.336 120.200 0.008 0.000 2.393 492 E HA -0.166 4.184 4.350 0.000 0.000 0.201 492 E C 1.814 178.412 176.600 -0.003 0.000 1.025 492 E CA 0.981 57.385 56.400 0.007 0.000 0.856 492 E CB -0.215 29.496 29.700 0.018 0.000 0.771 492 E HN 0.603 nan 8.360 nan 0.000 0.526 493 A N 0.071 122.882 122.820 -0.015 0.000 2.308 493 A HA 0.330 4.650 4.320 0.000 0.000 0.217 493 A C 1.533 179.094 177.584 -0.037 0.000 1.216 493 A CA 0.528 52.546 52.037 -0.032 0.000 0.864 493 A CB 0.061 19.028 19.000 -0.055 0.000 0.902 493 A HN 0.254 nan 8.150 nan 0.000 0.499 494 G N -0.229 108.555 108.800 -0.028 0.000 2.198 494 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 494 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 494 G C 0.004 174.882 174.900 -0.037 0.000 1.042 494 G CA 0.425 45.509 45.100 -0.027 0.000 0.791 494 G HN 0.584 nan 8.290 nan 0.000 0.502 495 I N 0.552 121.096 120.570 -0.044 0.000 2.697 495 I HA 0.357 4.527 4.170 0.000 0.000 0.279 495 I C 0.312 176.404 176.117 -0.041 0.000 1.171 495 I CA -0.759 60.509 61.300 -0.054 0.000 1.135 495 I CB 0.901 38.850 38.000 -0.085 0.000 1.445 495 I HN -0.043 nan 8.210 nan 0.000 0.541 496 V N 2.231 122.127 119.914 -0.030 0.000 3.166 496 V HA 0.600 4.720 4.120 0.000 0.000 0.317 496 V C -0.589 175.493 176.094 -0.019 0.000 1.136 496 V CA -0.702 61.586 62.300 -0.021 0.000 1.035 496 V CB 2.636 34.451 31.823 -0.014 0.000 1.110 496 V HN 0.355 nan 8.190 nan 0.000 0.450 497 D N 0.151 120.543 120.400 -0.014 0.000 2.859 497 D HA 0.387 5.027 4.640 0.000 0.000 0.223 497 D C -2.999 173.295 176.300 -0.009 0.000 1.218 497 D CA -1.321 52.671 54.000 -0.013 0.000 0.850 497 D CB 2.620 43.413 40.800 -0.013 0.000 1.656 497 D HN 0.217 nan 8.370 nan 0.000 0.484 498 P HA 0.088 nan 4.420 nan 0.000 0.265 498 P C 0.482 177.779 177.300 -0.005 0.000 1.222 498 P CA 0.032 63.127 63.100 -0.007 0.000 0.767 498 P CB 0.633 32.327 31.700 -0.009 0.000 0.801 499 A N 5.210 128.028 122.820 -0.003 0.000 1.997 499 A HA -0.277 4.043 4.320 0.000 0.000 0.221 499 A C 2.105 179.688 177.584 -0.000 0.000 1.172 499 A CA 1.741 53.778 52.037 -0.000 0.000 0.645 499 A CB -0.949 18.052 19.000 0.002 0.000 0.813 499 A HN 0.511 nan 8.150 nan 0.000 0.454 500 K N -0.297 120.102 120.400 -0.002 0.000 2.057 500 K HA -0.104 4.216 4.320 0.000 0.000 0.207 500 K C 1.818 178.416 176.600 -0.002 0.000 1.049 500 K CA 1.612 57.899 56.287 -0.001 0.000 0.931 500 K CB -0.304 32.195 32.500 -0.002 0.000 0.714 500 K HN 0.270 nan 8.250 nan 0.000 0.440 501 V N 1.027 120.939 119.914 -0.004 0.000 2.233 501 V HA -0.288 3.832 4.120 0.000 0.000 0.247 501 V C 2.266 178.358 176.094 -0.002 0.000 1.050 501 V CA 2.416 64.713 62.300 -0.004 0.000 1.010 501 V CB -0.860 30.959 31.823 -0.007 0.000 0.637 501 V HN 0.473 nan 8.190 nan 0.000 0.444 502 T N -0.172 114.381 114.554 -0.002 0.000 2.622 502 T HA -0.283 4.067 4.350 0.000 0.000 0.266 502 T C 2.040 176.741 174.700 0.001 0.000 1.047 502 T CA 2.094 64.194 62.100 -0.000 0.000 1.159 502 T CB -0.385 68.483 68.868 0.000 0.000 0.863 502 T HN 0.427 nan 8.240 nan 0.000 0.422 503 R N 0.718 121.220 120.500 0.002 0.000 2.133 503 R HA -0.149 4.191 4.340 0.000 0.000 0.247 503 R C 2.438 178.739 176.300 0.002 0.000 1.151 503 R CA 1.920 58.022 56.100 0.003 0.000 0.971 503 R CB -0.343 29.959 30.300 0.003 0.000 0.866 503 R HN 0.289 nan 8.270 nan 0.000 0.447 504 S N 0.395 116.096 115.700 0.001 0.000 2.329 504 S HA -0.065 4.405 4.470 0.000 0.000 0.215 504 S C 2.069 176.670 174.600 0.001 0.000 1.031 504 S CA 0.967 59.168 58.200 0.001 0.000 0.985 504 S CB -0.426 62.773 63.200 -0.000 0.000 0.917 504 S HN 0.577 nan 8.310 nan 0.000 0.441 505 A N 1.614 124.435 122.820 0.001 0.000 1.915 505 A HA -0.198 4.122 4.320 0.000 0.000 0.220 505 A C 2.152 179.738 177.584 0.002 0.000 1.198 505 A CA 1.945 53.983 52.037 0.001 0.000 0.647 505 A CB -0.992 18.008 19.000 0.001 0.000 0.825 505 A HN 0.395 nan 8.150 nan 0.000 0.456 506 L N -0.605 120.620 121.223 0.003 0.000 1.948 506 L HA -0.213 4.127 4.340 0.000 0.000 0.212 506 L C 2.600 179.472 176.870 0.004 0.000 1.074 506 L CA 2.625 57.468 54.840 0.004 0.000 0.753 506 L CB -0.954 41.108 42.059 0.005 0.000 0.888 506 L HN 0.531 nan 8.230 nan 0.000 0.432 507 Q N -0.536 119.266 119.800 0.003 0.000 2.173 507 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 507 Q C 2.023 178.025 176.000 0.003 0.000 0.989 507 Q CA 1.960 57.765 55.803 0.003 0.000 0.872 507 Q CB -0.288 28.452 28.738 0.003 0.000 0.909 507 Q HN 0.581 nan 8.270 nan 0.000 0.420 508 N N -0.051 118.651 118.700 0.002 0.000 2.080 508 N HA -0.107 4.633 4.740 0.000 0.000 0.189 508 N C 1.695 177.206 175.510 0.002 0.000 1.036 508 N CA 1.302 54.354 53.050 0.002 0.000 0.846 508 N CB -0.391 38.097 38.487 0.002 0.000 1.015 508 N HN 0.242 nan 8.380 nan 0.000 0.423 509 A N 1.418 124.239 122.820 0.003 0.000 1.873 509 A HA -0.097 4.223 4.320 0.000 0.000 0.218 509 A C 2.370 179.956 177.584 0.003 0.000 1.193 509 A CA 2.392 54.431 52.037 0.003 0.000 0.629 509 A CB -1.102 17.901 19.000 0.003 0.000 0.826 509 A HN 0.338 nan 8.150 nan 0.000 0.447 510 A N -1.094 121.728 122.820 0.004 0.000 2.032 510 A HA -0.125 4.195 4.320 0.000 0.000 0.221 510 A C 2.427 180.013 177.584 0.003 0.000 1.165 510 A CA 2.262 54.301 52.037 0.004 0.000 0.645 510 A CB -0.832 18.170 19.000 0.004 0.000 0.807 510 A HN 0.559 nan 8.150 nan 0.000 0.453 511 S N -0.663 115.038 115.700 0.003 0.000 2.357 511 S HA -0.059 4.411 4.470 0.000 0.000 0.221 511 S C 1.902 176.503 174.600 0.002 0.000 1.031 511 S CA 1.128 59.330 58.200 0.002 0.000 0.982 511 S CB -0.410 62.791 63.200 0.002 0.000 0.853 511 S HN 0.517 nan 8.310 nan 0.000 0.458 512 I N 1.226 121.797 120.570 0.002 0.000 2.163 512 I HA -0.154 4.016 4.170 0.000 0.000 0.243 512 I C 2.591 178.709 176.117 0.002 0.000 1.085 512 I CA 1.263 62.564 61.300 0.002 0.000 1.347 512 I CB -0.990 37.011 38.000 0.002 0.000 1.044 512 I HN 0.456 nan 8.210 nan 0.000 0.408 513 G N 0.527 109.329 108.800 0.003 0.000 2.480 513 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 513 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 513 G C 1.845 176.747 174.900 0.004 0.000 1.200 513 G CA 0.978 46.081 45.100 0.004 0.000 0.782 513 G HN 0.506 nan 8.290 nan 0.000 0.554 514 A N 0.261 123.083 122.820 0.004 0.000 1.948 514 A HA -0.035 4.285 4.320 0.000 0.000 0.220 514 A C 2.392 179.978 177.584 0.004 0.000 1.177 514 A CA 1.933 53.972 52.037 0.004 0.000 0.636 514 A CB -0.483 18.519 19.000 0.004 0.000 0.815 514 A HN 0.503 nan 8.150 nan 0.000 0.449 515 L N 0.037 121.261 121.223 0.002 0.000 1.970 515 L HA -0.157 4.183 4.340 0.000 0.000 0.212 515 L C 2.311 179.182 176.870 0.002 0.000 1.071 515 L CA 2.071 56.912 54.840 0.001 0.000 0.751 515 L CB -0.473 41.586 42.059 -0.000 0.000 0.889 515 L HN 0.453 nan 8.230 nan 0.000 0.432 516 I N -0.842 119.729 120.570 0.002 0.000 2.208 516 I HA -0.347 3.823 4.170 0.000 0.000 0.245 516 I C 2.406 178.526 176.117 0.006 0.000 1.097 516 I CA 1.472 62.774 61.300 0.003 0.000 1.363 516 I CB -0.401 37.601 38.000 0.003 0.000 1.051 516 I HN 0.314 nan 8.210 nan 0.000 0.413 517 L N -0.056 121.171 121.223 0.007 0.000 2.083 517 L HA -0.182 4.158 4.340 0.000 0.000 0.209 517 L C 2.229 179.105 176.870 0.011 0.000 1.083 517 L CA 1.440 56.286 54.840 0.009 0.000 0.752 517 L CB -1.005 41.059 42.059 0.008 0.000 0.899 517 L HN 0.252 nan 8.230 nan 0.000 0.433 518 T N -1.506 113.053 114.554 0.009 0.000 3.148 518 T HA -0.006 4.344 4.350 0.000 0.000 0.253 518 T C 0.806 175.512 174.700 0.010 0.000 1.134 518 T CA 0.275 62.380 62.100 0.010 0.000 1.051 518 T CB -0.206 68.666 68.868 0.007 0.000 0.959 518 T HN 0.208 nan 8.240 nan 0.000 0.525 519 T N 2.957 117.516 114.554 0.008 0.000 2.761 519 T HA 0.153 4.503 4.350 0.000 0.000 0.296 519 T C 0.760 175.468 174.700 0.013 0.000 0.934 519 T CA -0.274 61.828 62.100 0.003 0.000 1.091 519 T CB 0.978 69.842 68.868 -0.006 0.000 0.896 519 T HN 0.069 nan 8.240 nan 0.000 0.515 520 E N 1.044 121.255 120.200 0.019 0.000 2.489 520 E HA 0.421 4.771 4.350 0.000 0.000 0.204 520 E C 0.337 176.966 176.600 0.048 0.000 1.006 520 E CA 0.000 56.433 56.400 0.056 0.000 0.936 520 E CB 0.890 30.637 29.700 0.079 0.000 1.002 520 E HN 0.754 nan 8.360 nan 0.000 0.488 521 A N 0.200 122.984 122.820 -0.061 0.000 2.583 521 A HA 0.539 4.859 4.320 0.000 0.000 0.292 521 A C -1.400 176.051 177.584 -0.223 0.000 1.045 521 A CA -0.395 51.488 52.037 -0.256 0.000 0.672 521 A CB 1.223 19.979 19.000 -0.406 0.000 1.283 521 A HN 0.120 nan 8.150 nan 0.000 0.419 522 V N -0.782 118.959 119.914 -0.289 0.000 2.733 522 V HA 0.826 4.946 4.120 0.000 0.000 0.306 522 V C -1.204 174.768 176.094 -0.204 0.000 1.084 522 V CA -0.659 61.532 62.300 -0.183 0.000 0.905 522 V CB 1.530 33.286 31.823 -0.111 0.000 1.010 522 V HN 1.222 nan 8.190 nan 0.000 0.424 523 V N 5.219 125.045 119.914 -0.147 0.000 2.294 523 V HA 0.858 4.978 4.120 0.000 0.000 0.272 523 V C 0.805 176.843 176.094 -0.093 0.000 1.027 523 V CA 0.349 62.574 62.300 -0.126 0.000 0.823 523 V CB 0.571 32.334 31.823 -0.101 0.000 1.030 523 V HN 1.365 nan 8.190 nan 0.000 0.457 524 A N 4.093 126.855 122.820 -0.096 0.000 2.269 524 A HA 0.800 5.120 4.320 0.000 0.000 0.327 524 A C -0.010 177.478 177.584 -0.160 0.000 1.112 524 A CA -0.693 51.282 52.037 -0.103 0.000 0.865 524 A CB 0.773 19.729 19.000 -0.073 0.000 1.227 524 A HN 0.635 nan 8.150 nan 0.000 0.498 525 E N 0.700 120.740 120.200 -0.267 0.000 2.283 525 E HA 0.225 4.575 4.350 0.000 0.000 0.278 525 E C -0.641 175.691 176.600 -0.448 0.000 1.027 525 E CA -0.463 55.748 56.400 -0.316 0.000 0.843 525 E CB 1.400 30.915 29.700 -0.308 0.000 1.062 525 E HN 0.447 nan 8.360 nan 0.000 0.401 526 K N 3.340 123.598 120.400 -0.237 0.000 2.270 526 K HA 0.230 4.550 4.320 0.000 0.000 0.276 526 K C -2.274 174.249 176.600 -0.127 0.000 1.023 526 K CA -1.281 54.914 56.287 -0.153 0.000 0.955 526 K CB 0.038 32.496 32.500 -0.069 0.000 0.975 526 K HN 0.162 nan 8.250 nan 0.000 0.471 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.163 63.100 0.106 0.000 0.800 527 P CB 0.000 31.787 31.700 0.144 0.000 0.726