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 3hkw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYSWTGAL VTPCAAEEQK LPINALSNSL LRHHNMVYST TSRSACQRQK DATA SEQUENCE KVTFDRLQVL DSHYQDVLKE VKAAASKVKA NLLSVEEACS LTPPHSARSK DATA SEQUENCE FGYGAKDVRC HARKAVTHIN SVWKDLLEDS VTPIDTTIMA KNEVFCVQPX DATA SEQUENCE XGGRKPARLI VFPDLGVRVC EKMALYDVVS KLPQAVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVQAWKS KKSPMGFSYD TRCFDSTVTE SDIRTEEAIY QCCDLDPQAR DATA SEQUENCE VAIKSLTERL YVGGPLTNSK GENCGYRRCR ASGVLTTSCG NTLTCYIKAR DATA SEQUENCE AACRAAGLQD CTMLVCGDDL VVICESAGVQ EDAASLRAFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDGAGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMFAPTLW ARMILMTHFF SVLIARDQLE QALDCEIYGA DATA SEQUENCE CYSIEPLDLP PIIQRLHGLS AFSLHSYSPG EINRVAACLR KLGVPPLRAW DATA SEQUENCE RHRARSVRAK LLSRGGRAAI CGKYLFNWAV RTKLKLTPIA AAGQLDLSGW DATA SEQUENCE FTAGYSGGDI YHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 2 M N 3.387 122.948 119.600 -0.064 0.000 2.217 2 M HA 0.273 4.752 4.480 -0.001 0.000 0.354 2 M C 1.950 178.138 176.300 -0.186 0.000 1.225 2 M CA -0.116 55.133 55.300 -0.086 0.000 1.137 2 M CB 0.678 33.247 32.600 -0.052 0.000 1.576 2 M HN 1.066 nan 8.290 nan 0.000 0.461 3 S N 2.522 118.050 115.700 -0.287 0.000 2.383 3 S HA -0.110 4.360 4.470 -0.001 0.000 0.229 3 S C 0.137 174.327 174.600 -0.683 0.000 1.030 3 S CA 1.052 58.962 58.200 -0.483 0.000 1.002 3 S CB -0.230 62.609 63.200 -0.601 0.000 0.829 3 S HN 0.649 nan 8.310 nan 0.000 0.467 4 Y N 0.716 120.848 120.300 -0.281 0.000 2.562 4 Y HA 0.593 5.142 4.550 -0.002 0.000 0.345 4 Y C -0.162 175.425 175.900 -0.522 0.000 1.045 4 Y CA -0.861 56.944 58.100 -0.493 0.000 1.028 4 Y CB 2.094 40.091 38.460 -0.772 0.000 1.297 4 Y HN 0.230 nan 8.280 nan 0.000 0.463 5 S N -0.010 115.428 115.700 -0.436 0.000 2.536 5 S HA 0.797 5.266 4.470 -0.001 0.000 0.298 5 S C -1.620 172.670 174.600 -0.516 0.000 1.083 5 S CA -0.802 57.188 58.200 -0.350 0.000 0.995 5 S CB 1.414 64.541 63.200 -0.122 0.000 1.058 5 S HN 0.609 nan 8.310 nan 0.000 0.488 6 W N 0.253 121.606 121.300 0.088 0.000 2.864 6 W HA 0.493 5.152 4.660 -0.002 0.000 0.343 6 W C 1.221 177.767 176.519 0.046 0.000 1.109 6 W CA -0.543 56.837 57.345 0.060 0.000 1.192 6 W CB 2.165 31.643 29.460 0.031 0.000 1.426 6 W HN 0.864 nan 8.180 nan 0.000 0.529 7 T N -2.536 112.202 114.554 0.306 0.000 3.051 7 T HA 0.330 4.679 4.350 -0.001 0.000 0.255 7 T C 1.422 176.206 174.700 0.141 0.000 1.085 7 T CA 0.831 63.036 62.100 0.175 0.000 1.109 7 T CB 0.119 69.068 68.868 0.135 0.000 0.921 7 T HN 1.237 nan 8.240 nan 0.000 0.488 8 G N 1.371 110.262 108.800 0.151 0.000 2.238 8 G HA2 0.001 3.961 3.960 -0.001 0.000 0.217 8 G HA3 0.001 3.961 3.960 -0.001 0.000 0.217 8 G C 0.399 175.322 174.900 0.038 0.000 0.996 8 G CA -0.143 44.998 45.100 0.069 0.000 0.632 8 G HN 1.120 nan 8.290 nan 0.000 0.503 9 A N 0.961 123.818 122.820 0.062 0.000 2.483 9 A HA 0.605 4.924 4.320 -0.001 0.000 0.238 9 A C 0.500 178.089 177.584 0.008 0.000 1.070 9 A CA 0.336 52.396 52.037 0.039 0.000 0.770 9 A CB 0.288 19.322 19.000 0.057 0.000 1.008 9 A HN 0.838 nan 8.150 nan 0.000 0.497 10 L N 1.674 122.891 121.223 -0.011 0.000 2.418 10 L HA 0.302 4.641 4.340 -0.001 0.000 0.265 10 L C 0.389 177.240 176.870 -0.031 0.000 1.143 10 L CA -0.123 54.692 54.840 -0.041 0.000 0.809 10 L CB 1.140 43.180 42.059 -0.033 0.000 1.124 10 L HN 0.421 nan 8.230 nan 0.000 0.456 11 V N 1.358 121.236 119.914 -0.059 0.000 2.470 11 V HA 0.330 4.450 4.120 -0.001 0.000 0.276 11 V C 0.462 176.547 176.094 -0.015 0.000 1.040 11 V CA -0.470 61.811 62.300 -0.033 0.000 1.008 11 V CB 0.604 32.395 31.823 -0.054 0.000 0.990 11 V HN 0.952 nan 8.190 nan 0.000 0.477 12 T N 4.820 119.375 114.554 0.002 0.000 2.888 12 T HA 0.670 5.019 4.350 -0.001 0.000 0.284 12 T C -2.600 172.113 174.700 0.021 0.000 1.017 12 T CA -2.160 59.945 62.100 0.008 0.000 1.022 12 T CB 2.194 71.066 68.868 0.007 0.000 1.013 12 T HN 0.464 nan 8.240 nan 0.000 0.465 13 P HA 0.293 nan 4.420 nan 0.000 0.276 13 P C 0.589 177.908 177.300 0.032 0.000 1.252 13 P CA -0.773 62.346 63.100 0.033 0.000 0.802 13 P CB 0.675 32.395 31.700 0.033 0.000 1.035 14 C N -1.016 118.307 119.300 0.038 0.000 3.104 14 C HA 0.843 5.302 4.460 -0.001 0.000 0.284 14 C C 0.532 175.540 174.990 0.030 0.000 1.326 14 C CA -0.178 58.860 59.018 0.033 0.000 1.725 14 C CB -1.110 26.655 27.740 0.042 0.000 2.156 14 C HN 0.714 nan 8.230 nan 0.000 0.638 15 A N 0.199 123.039 122.820 0.034 0.000 2.540 15 A HA 0.791 5.110 4.320 -0.001 0.000 0.291 15 A C -0.468 177.141 177.584 0.041 0.000 1.083 15 A CA 0.026 52.084 52.037 0.035 0.000 0.650 15 A CB -0.327 18.695 19.000 0.037 0.000 1.292 15 A HN 1.493 nan 8.150 nan 0.000 0.435 16 A N -0.047 122.799 122.820 0.044 0.000 2.483 16 A HA 0.528 4.847 4.320 -0.001 0.000 0.238 16 A C -0.060 177.566 177.584 0.070 0.000 1.070 16 A CA 0.443 52.512 52.037 0.053 0.000 0.770 16 A CB -0.256 18.775 19.000 0.051 0.000 1.008 16 A HN 0.604 nan 8.150 nan 0.000 0.497 17 E N 1.223 121.471 120.200 0.079 0.000 2.186 17 E HA 0.245 4.594 4.350 -0.001 0.000 0.255 17 E C -0.842 175.844 176.600 0.142 0.000 0.881 17 E CA -0.351 56.110 56.400 0.103 0.000 0.752 17 E CB 1.505 31.254 29.700 0.081 0.000 1.176 17 E HN 0.772 nan 8.360 nan 0.000 0.421 18 E N 2.414 122.738 120.200 0.206 0.000 2.376 18 E HA -0.045 4.304 4.350 -0.001 0.000 0.266 18 E C 0.349 177.177 176.600 0.380 0.000 1.009 18 E CA 0.476 57.039 56.400 0.272 0.000 0.902 18 E CB 0.678 30.569 29.700 0.319 0.000 0.972 18 E HN 0.507 nan 8.360 nan 0.000 0.439 19 Q N 2.820 122.808 119.800 0.313 0.000 2.324 19 Q HA 0.083 4.422 4.340 -0.001 0.000 0.207 19 Q C -0.206 176.051 176.000 0.427 0.000 0.928 19 Q CA 0.663 56.654 55.803 0.313 0.000 0.890 19 Q CB 0.498 29.355 28.738 0.198 0.000 1.001 19 Q HN 0.313 nan 8.270 nan 0.000 0.517 20 K N 0.854 121.473 120.400 0.365 0.000 2.207 20 K HA 0.307 4.626 4.320 -0.001 0.000 0.255 20 K C -1.096 175.616 176.600 0.187 0.000 0.941 20 K CA -0.830 55.651 56.287 0.323 0.000 0.825 20 K CB 1.967 34.585 32.500 0.197 0.000 1.119 20 K HN -0.111 nan 8.250 nan 0.000 0.430 21 L N 4.322 125.673 121.223 0.215 0.000 2.584 21 L HA 0.093 4.432 4.340 -0.001 0.000 0.272 21 L C -2.360 174.371 176.870 -0.232 0.000 1.195 21 L CA -0.843 53.909 54.840 -0.146 0.000 0.920 21 L CB -0.253 41.881 42.059 0.125 0.000 1.173 21 L HN 0.457 nan 8.230 nan 0.000 0.489 22 P HA 0.186 nan 4.420 nan 0.000 0.272 22 P C -0.632 176.496 177.300 -0.286 0.000 1.230 22 P CA -0.105 62.805 63.100 -0.316 0.000 0.788 22 P CB 0.445 31.943 31.700 -0.336 0.000 0.949 23 I N 2.048 122.441 120.570 -0.295 0.000 2.352 23 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 23 I C 0.610 176.629 176.117 -0.163 0.000 1.036 23 I CA 0.185 61.319 61.300 -0.276 0.000 1.336 23 I CB 0.011 37.827 38.000 -0.307 0.000 1.407 23 I HN 0.408 nan 8.210 nan 0.000 0.497 24 N N 4.068 122.696 118.700 -0.118 0.000 2.324 24 N HA 0.473 5.212 4.740 -0.001 0.000 0.285 24 N C 0.364 175.847 175.510 -0.045 0.000 1.076 24 N CA -0.367 52.637 53.050 -0.077 0.000 0.864 24 N CB 1.830 40.271 38.487 -0.077 0.000 1.632 24 N HN 0.550 nan 8.380 nan 0.000 0.478 25 A N 2.801 125.601 122.820 -0.033 0.000 1.908 25 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 25 A C 1.696 179.278 177.584 -0.002 0.000 1.181 25 A CA 1.293 53.318 52.037 -0.020 0.000 0.627 25 A CB -0.889 18.098 19.000 -0.021 0.000 0.818 25 A HN 0.702 nan 8.150 nan 0.000 0.445 26 L N 0.199 121.425 121.223 0.005 0.000 2.056 26 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 26 L C 3.058 179.988 176.870 0.100 0.000 1.078 26 L CA 1.540 56.403 54.840 0.038 0.000 0.749 26 L CB -0.510 41.551 42.059 0.003 0.000 0.901 26 L HN 0.623 nan 8.230 nan 0.000 0.433 27 S N -0.464 115.265 115.700 0.047 0.000 2.383 27 S HA -0.212 4.257 4.470 -0.001 0.000 0.227 27 S C 1.708 176.313 174.600 0.008 0.000 1.026 27 S CA 1.494 59.711 58.200 0.029 0.000 0.981 27 S CB -0.708 62.490 63.200 -0.003 0.000 0.818 27 S HN 0.413 nan 8.310 nan 0.000 0.472 28 N N 2.144 120.851 118.700 0.011 0.000 2.289 28 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 28 N C 1.791 177.310 175.510 0.015 0.000 1.016 28 N CA 1.401 54.464 53.050 0.023 0.000 0.872 28 N CB -0.371 38.127 38.487 0.019 0.000 0.973 28 N HN 0.643 nan 8.380 nan 0.000 0.433 29 S N -0.613 115.100 115.700 0.022 0.000 2.423 29 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 29 S C 1.795 176.423 174.600 0.046 0.000 1.014 29 S CA 0.582 58.789 58.200 0.011 0.000 0.965 29 S CB -0.376 62.843 63.200 0.032 0.000 0.785 29 S HN 0.328 nan 8.310 nan 0.000 0.495 30 L N 0.422 121.661 121.223 0.026 0.000 2.102 30 L HA 0.517 4.857 4.340 -0.001 0.000 0.202 30 L C 0.467 177.372 176.870 0.059 0.000 1.076 30 L CA 1.286 56.134 54.840 0.014 0.000 0.761 30 L CB -0.156 41.596 42.059 -0.511 0.000 0.921 30 L HN 0.547 nan 8.230 nan 0.000 0.444 31 L N -0.745 120.479 121.223 0.000 0.000 2.528 31 L HA 0.369 4.708 4.340 -0.001 0.000 0.267 31 L C 0.452 177.332 176.870 0.017 0.000 0.961 31 L CA -0.384 54.454 54.840 -0.002 0.000 0.866 31 L CB 1.341 43.404 42.059 0.007 0.000 1.248 31 L HN 0.031 nan 8.230 nan 0.000 0.404 32 R N 1.555 122.035 120.500 -0.033 0.000 2.237 32 R HA 0.156 4.495 4.340 -0.001 0.000 0.195 32 R C 0.070 176.458 176.300 0.147 0.000 0.956 32 R CA 0.193 56.325 56.100 0.053 0.000 1.029 32 R CB 0.154 30.465 30.300 0.018 0.000 0.972 32 R HN 0.654 nan 8.270 nan 0.000 0.493 33 H N 1.937 121.012 119.070 0.008 0.000 2.768 33 H HA 0.038 4.593 4.556 -0.001 0.000 0.219 33 H C 1.148 176.431 175.328 -0.076 0.000 1.898 33 H CA -0.421 55.580 56.048 -0.078 0.000 1.313 33 H CB 0.026 29.766 29.762 -0.037 0.000 1.701 33 H HN 0.377 nan 8.280 nan 0.000 0.534 34 H N 0.296 119.456 119.070 0.150 0.000 2.456 34 H HA -0.122 4.433 4.556 -0.001 0.000 0.296 34 H C 0.721 176.123 175.328 0.124 0.000 1.079 34 H CA 1.023 57.136 56.048 0.109 0.000 1.322 34 H CB -0.058 29.738 29.762 0.056 0.000 1.388 34 H HN 0.521 nan 8.280 nan 0.000 0.538 35 N N 0.274 118.870 118.700 -0.174 0.000 2.453 35 N HA -0.055 4.684 4.740 -0.001 0.000 0.183 35 N C 1.562 177.124 175.510 0.088 0.000 1.041 35 N CA 0.692 53.744 53.050 0.004 0.000 0.900 35 N CB 0.056 38.483 38.487 -0.100 0.000 0.961 35 N HN 0.255 nan 8.380 nan 0.000 0.443 36 M N 0.336 119.999 119.600 0.104 0.000 2.492 36 M HA 0.069 4.548 4.480 -0.001 0.000 0.262 36 M C 0.058 176.517 176.300 0.264 0.000 1.090 36 M CA 0.607 56.002 55.300 0.159 0.000 1.110 36 M CB 0.007 32.695 32.600 0.146 0.000 1.407 36 M HN -0.144 nan 8.290 nan 0.000 0.470 37 V N 1.632 121.713 119.914 0.277 0.000 2.398 37 V HA 0.307 4.426 4.120 -0.001 0.000 0.286 37 V C -0.729 175.614 176.094 0.414 0.000 1.026 37 V CA -0.803 61.675 62.300 0.296 0.000 0.868 37 V CB 0.847 32.827 31.823 0.262 0.000 0.982 37 V HN 0.357 nan 8.190 nan 0.000 0.443 38 Y N 2.103 122.556 120.300 0.255 0.000 2.609 38 Y HA 0.824 5.373 4.550 -0.001 0.000 0.342 38 Y C -0.304 175.662 175.900 0.110 0.000 1.058 38 Y CA -1.298 56.952 58.100 0.250 0.000 1.055 38 Y CB 1.864 40.431 38.460 0.179 0.000 1.292 38 Y HN 0.426 nan 8.280 nan 0.000 0.476 39 S N 1.391 117.154 115.700 0.105 0.000 2.475 39 S HA 0.506 4.975 4.470 -0.001 0.000 0.298 39 S C -0.375 174.320 174.600 0.158 0.000 1.119 39 S CA -0.308 57.779 58.200 -0.189 0.000 1.085 39 S CB 0.376 63.292 63.200 -0.473 0.000 1.028 39 S HN 1.058 nan 8.310 nan 0.000 0.489 40 T N 2.105 116.747 114.554 0.146 0.000 2.926 40 T HA 0.500 4.849 4.350 -0.001 0.000 0.307 40 T C 0.416 175.180 174.700 0.106 0.000 1.059 40 T CA -0.162 62.067 62.100 0.215 0.000 1.122 40 T CB 0.605 69.608 68.868 0.225 0.000 0.972 40 T HN 0.837 nan 8.240 nan 0.000 0.545 41 T N -2.053 112.561 114.554 0.100 0.000 2.812 41 T HA 0.486 4.835 4.350 -0.001 0.000 0.294 41 T C 1.396 176.124 174.700 0.047 0.000 1.159 41 T CA -0.251 61.889 62.100 0.067 0.000 1.008 41 T CB 1.193 70.105 68.868 0.073 0.000 1.289 41 T HN 0.779 nan 8.240 nan 0.000 0.514 42 S N 0.228 115.949 115.700 0.034 0.000 2.440 42 S HA -0.170 4.299 4.470 -0.001 0.000 0.238 42 S C 1.800 176.401 174.600 0.001 0.000 1.010 42 S CA 0.769 58.978 58.200 0.015 0.000 0.972 42 S CB -0.757 62.452 63.200 0.015 0.000 0.774 42 S HN 0.741 nan 8.310 nan 0.000 0.501 43 R N 1.580 122.087 120.500 0.012 0.000 2.159 43 R HA -0.047 4.292 4.340 -0.001 0.000 0.237 43 R C 2.100 178.392 176.300 -0.014 0.000 1.131 43 R CA 1.514 57.614 56.100 0.001 0.000 0.982 43 R CB -0.460 29.847 30.300 0.013 0.000 0.868 43 R HN 0.736 nan 8.270 nan 0.000 0.453 44 S N -1.061 114.634 115.700 -0.008 0.000 2.568 44 S HA 0.292 4.761 4.470 -0.001 0.000 0.232 44 S C 1.627 176.202 174.600 -0.043 0.000 0.975 44 S CA 0.052 58.239 58.200 -0.022 0.000 0.949 44 S CB 1.026 64.226 63.200 -0.001 0.000 0.829 44 S HN 0.265 nan 8.310 nan 0.000 0.479 45 A N 1.095 123.881 122.820 -0.056 0.000 1.933 45 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 45 A C 2.279 179.764 177.584 -0.165 0.000 1.175 45 A CA 1.548 53.528 52.037 -0.095 0.000 0.628 45 A CB -1.515 17.427 19.000 -0.097 0.000 0.814 45 A HN 0.702 nan 8.150 nan 0.000 0.444 46 C N -0.885 118.317 119.300 -0.163 0.000 2.413 46 C HA -0.168 4.292 4.460 -0.001 0.000 0.276 46 C C 2.895 177.783 174.990 -0.171 0.000 1.248 46 C CA 1.311 60.205 59.018 -0.207 0.000 1.742 46 C CB -1.478 26.171 27.740 -0.152 0.000 2.017 46 C HN 0.699 nan 8.230 nan 0.000 0.481 47 Q N -0.004 119.732 119.800 -0.107 0.000 2.124 47 Q HA -0.215 4.124 4.340 -0.001 0.000 0.202 47 Q C 2.392 178.355 176.000 -0.063 0.000 0.977 47 Q CA 1.516 57.276 55.803 -0.072 0.000 0.850 47 Q CB -0.217 28.492 28.738 -0.049 0.000 0.901 47 Q HN 0.504 nan 8.270 nan 0.000 0.429 48 R N 0.953 121.409 120.500 -0.073 0.000 2.073 48 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 48 R C 1.960 178.215 176.300 -0.075 0.000 1.120 48 R CA 1.562 57.635 56.100 -0.044 0.000 0.967 48 R CB -0.114 30.169 30.300 -0.029 0.000 0.862 48 R HN 0.274 nan 8.270 nan 0.000 0.436 49 Q N 0.095 119.764 119.800 -0.217 0.000 2.061 49 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 49 Q C 1.978 177.898 176.000 -0.132 0.000 0.984 49 Q CA 2.112 57.690 55.803 -0.376 0.000 0.846 49 Q CB -0.219 27.952 28.738 -0.944 0.000 0.902 49 Q HN 0.287 nan 8.270 nan 0.000 0.421 50 K N 1.184 121.518 120.400 -0.110 0.000 2.032 50 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 50 K C 2.079 178.750 176.600 0.118 0.000 1.048 50 K CA 1.508 57.804 56.287 0.015 0.000 0.927 50 K CB -0.023 32.471 32.500 -0.010 0.000 0.712 50 K HN -0.033 nan 8.250 nan 0.000 0.441 51 K N 0.562 121.023 120.400 0.102 0.000 2.097 51 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 51 K C 1.697 178.485 176.600 0.313 0.000 1.050 51 K CA 1.433 57.819 56.287 0.166 0.000 0.938 51 K CB 0.116 32.685 32.500 0.115 0.000 0.718 51 K HN 0.226 nan 8.250 nan 0.000 0.442 52 V N -1.151 118.930 119.914 0.278 0.000 3.623 52 V HA 0.106 4.226 4.120 -0.001 0.000 0.271 52 V C 0.087 176.346 176.094 0.276 0.000 1.248 52 V CA 0.193 62.696 62.300 0.338 0.000 1.156 52 V CB 0.014 31.992 31.823 0.258 0.000 0.870 52 V HN 0.006 nan 8.190 nan 0.000 0.453 53 T N 4.158 118.920 114.554 0.346 0.000 2.770 53 T HA 0.736 5.085 4.350 -0.001 0.000 0.297 53 T C -0.768 174.111 174.700 0.299 0.000 0.997 53 T CA -0.070 62.206 62.100 0.294 0.000 0.949 53 T CB 0.365 69.516 68.868 0.471 0.000 0.941 53 T HN 0.619 nan 8.240 nan 0.000 0.457 54 F N -0.204 119.845 119.950 0.164 0.000 2.773 54 F HA 0.661 5.187 4.527 -0.002 0.000 0.314 54 F C -1.113 174.722 175.800 0.058 0.000 1.160 54 F CA -1.575 56.484 58.000 0.098 0.000 0.920 54 F CB 0.774 39.823 39.000 0.082 0.000 1.323 54 F HN 0.178 nan 8.300 nan 0.000 0.457 55 D N 0.853 121.430 120.400 0.295 0.000 2.302 55 D HA 0.426 5.065 4.640 -0.001 0.000 0.248 55 D C -0.874 175.558 176.300 0.220 0.000 1.094 55 D CA -0.126 53.969 54.000 0.158 0.000 0.897 55 D CB 1.005 41.871 40.800 0.110 0.000 1.200 55 D HN 0.546 nan 8.370 nan 0.000 0.429 56 R N 2.361 122.927 120.500 0.110 0.000 2.338 56 R HA 0.512 4.851 4.340 -0.001 0.000 0.317 56 R C -0.792 175.537 176.300 0.049 0.000 0.968 56 R CA -0.471 55.692 56.100 0.104 0.000 0.849 56 R CB 1.051 31.378 30.300 0.045 0.000 1.128 56 R HN 0.341 nan 8.270 nan 0.000 0.448 57 L N 2.577 123.828 121.223 0.046 0.000 2.287 57 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 57 L C -0.213 176.661 176.870 0.007 0.000 1.022 57 L CA -0.590 54.260 54.840 0.017 0.000 0.814 57 L CB 1.579 43.647 42.059 0.014 0.000 1.217 57 L HN 0.478 nan 8.230 nan 0.000 0.420 58 Q N 2.953 122.747 119.800 -0.010 0.000 2.321 58 Q HA 0.631 4.970 4.340 -0.001 0.000 0.270 58 Q C -1.802 174.179 176.000 -0.031 0.000 1.032 58 Q CA -0.576 55.215 55.803 -0.020 0.000 0.784 58 Q CB 2.768 31.478 28.738 -0.046 0.000 1.264 58 Q HN 0.498 nan 8.270 nan 0.000 0.448 59 V N 5.669 125.575 119.914 -0.013 0.000 2.482 59 V HA 0.425 4.544 4.120 -0.001 0.000 0.295 59 V C -0.471 175.641 176.094 0.030 0.000 1.026 59 V CA -0.617 61.675 62.300 -0.012 0.000 0.856 59 V CB 1.451 33.268 31.823 -0.010 0.000 1.001 59 V HN 0.756 nan 8.190 nan 0.000 0.424 60 L N 4.700 125.892 121.223 -0.051 0.000 2.344 60 L HA 0.786 5.125 4.340 -0.001 0.000 0.272 60 L C -0.261 176.629 176.870 0.034 0.000 1.035 60 L CA -0.485 54.294 54.840 -0.101 0.000 0.807 60 L CB 1.780 43.584 42.059 -0.425 0.000 1.237 60 L HN 0.786 nan 8.230 nan 0.000 0.442 61 D N -1.411 119.071 120.400 0.137 0.000 2.781 61 D HA 0.222 4.861 4.640 -0.001 0.000 0.295 61 D C 0.594 176.960 176.300 0.111 0.000 1.143 61 D CA -0.204 53.867 54.000 0.118 0.000 1.076 61 D CB 0.766 41.651 40.800 0.141 0.000 1.444 61 D HN 0.384 nan 8.370 nan 0.000 0.567 62 S N -1.335 114.374 115.700 0.014 0.000 2.399 62 S HA -0.226 4.244 4.470 -0.001 0.000 0.231 62 S C 1.526 176.123 174.600 -0.004 0.000 1.022 62 S CA 0.945 59.126 58.200 -0.032 0.000 0.983 62 S CB -0.854 62.275 63.200 -0.117 0.000 0.803 62 S HN 0.496 nan 8.310 nan 0.000 0.480 63 H N 0.055 119.180 119.070 0.092 0.000 2.353 63 H HA -0.038 4.517 4.556 -0.002 0.000 0.300 63 H C 1.963 177.301 175.328 0.017 0.000 1.090 63 H CA 1.698 57.785 56.048 0.066 0.000 1.327 63 H CB -0.857 28.970 29.762 0.108 0.000 1.383 63 H HN 0.644 nan 8.280 nan 0.000 0.508 64 Y N 2.173 122.496 120.300 0.038 0.000 2.114 64 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 64 Y C 2.448 178.285 175.900 -0.106 0.000 1.143 64 Y CA 1.597 59.587 58.100 -0.183 0.000 1.135 64 Y CB -0.040 38.161 38.460 -0.430 0.000 0.980 64 Y HN 0.051 nan 8.280 nan 0.000 0.499 65 Q N 0.271 120.141 119.800 0.116 0.000 2.124 65 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 65 Q C 1.800 177.770 176.000 -0.051 0.000 0.977 65 Q CA 1.633 57.461 55.803 0.040 0.000 0.850 65 Q CB -0.489 28.301 28.738 0.087 0.000 0.901 65 Q HN 0.590 nan 8.270 nan 0.000 0.429 66 D N 0.086 120.472 120.400 -0.023 0.000 2.117 66 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 66 D C 2.081 178.348 176.300 -0.056 0.000 0.987 66 D CA 0.848 54.838 54.000 -0.015 0.000 0.829 66 D CB -0.048 40.776 40.800 0.039 0.000 0.961 66 D HN 0.042 nan 8.370 nan 0.000 0.460 67 V N 1.020 120.865 119.914 -0.115 0.000 2.358 67 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 67 V C 2.435 178.429 176.094 -0.167 0.000 1.047 67 V CA 0.867 63.078 62.300 -0.149 0.000 1.035 67 V CB -0.403 31.281 31.823 -0.231 0.000 0.658 67 V HN 0.132 nan 8.190 nan 0.000 0.452 68 L N 0.351 121.402 121.223 -0.287 0.000 2.042 68 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 68 L C 2.367 179.174 176.870 -0.106 0.000 1.076 68 L CA 1.981 56.677 54.840 -0.241 0.000 0.749 68 L CB -0.746 41.127 42.059 -0.309 0.000 0.893 68 L HN 0.226 nan 8.230 nan 0.000 0.432 69 K N -0.523 119.831 120.400 -0.077 0.000 2.057 69 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 69 K C 1.954 178.540 176.600 -0.023 0.000 1.049 69 K CA 1.823 58.088 56.287 -0.037 0.000 0.931 69 K CB -0.186 32.300 32.500 -0.023 0.000 0.714 69 K HN 0.478 nan 8.250 nan 0.000 0.440 70 E N 0.355 120.543 120.200 -0.019 0.000 2.058 70 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 70 E C 2.050 178.656 176.600 0.010 0.000 0.997 70 E CA 1.392 57.795 56.400 0.005 0.000 0.801 70 E CB -0.068 29.647 29.700 0.024 0.000 0.746 70 E HN 0.034 nan 8.360 nan 0.000 0.450 71 V N 1.461 121.380 119.914 0.009 0.000 2.295 71 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 71 V C 2.120 178.204 176.094 -0.017 0.000 1.049 71 V CA 1.784 64.087 62.300 0.005 0.000 1.024 71 V CB -0.370 31.461 31.823 0.013 0.000 0.648 71 V HN 0.195 nan 8.190 nan 0.000 0.447 72 K N 0.121 120.507 120.400 -0.023 0.000 2.097 72 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 72 K C 2.299 178.892 176.600 -0.010 0.000 1.049 72 K CA 1.440 57.715 56.287 -0.019 0.000 0.933 72 K CB -0.408 32.080 32.500 -0.021 0.000 0.717 72 K HN 0.482 nan 8.250 nan 0.000 0.442 73 A N 1.523 124.338 122.820 -0.008 0.000 1.902 73 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 73 A C 2.370 179.950 177.584 -0.006 0.000 1.181 73 A CA 1.892 53.926 52.037 -0.004 0.000 0.623 73 A CB -0.668 18.332 19.000 -0.001 0.000 0.818 73 A HN 0.338 nan 8.150 nan 0.000 0.443 74 A N -0.254 122.561 122.820 -0.009 0.000 1.930 74 A HA 0.208 4.527 4.320 -0.001 0.000 0.217 74 A C 2.462 180.032 177.584 -0.022 0.000 1.175 74 A CA 1.882 53.909 52.037 -0.017 0.000 0.627 74 A CB -0.917 18.067 19.000 -0.026 0.000 0.815 74 A HN 1.056 nan 8.150 nan 0.000 0.443 75 A N 0.472 123.280 122.820 -0.019 0.000 1.972 75 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 75 A C 2.395 179.978 177.584 -0.002 0.000 1.169 75 A CA 2.101 54.131 52.037 -0.011 0.000 0.635 75 A CB -0.933 18.067 19.000 0.000 0.000 0.810 75 A HN 1.046 nan 8.150 nan 0.000 0.446 76 S N -0.346 115.353 115.700 -0.001 0.000 2.507 76 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 76 S C 1.435 176.036 174.600 0.001 0.000 0.988 76 S CA 1.303 59.505 58.200 0.004 0.000 0.944 76 S CB -0.283 62.919 63.200 0.003 0.000 0.762 76 S HN 0.632 nan 8.310 nan 0.000 0.526 77 K N 0.610 121.008 120.400 -0.004 0.000 2.393 77 K HA 0.253 4.572 4.320 -0.001 0.000 0.193 77 K C -0.271 176.324 176.600 -0.008 0.000 1.026 77 K CA -0.012 56.271 56.287 -0.006 0.000 1.064 77 K CB 0.374 32.869 32.500 -0.009 0.000 0.833 77 K HN 0.241 nan 8.250 nan 0.000 0.521 78 V N 2.290 122.198 119.914 -0.009 0.000 2.546 78 V HA 0.129 4.248 4.120 -0.001 0.000 0.284 78 V C -0.062 176.030 176.094 -0.003 0.000 1.050 78 V CA -0.585 61.708 62.300 -0.013 0.000 0.981 78 V CB 1.265 33.076 31.823 -0.020 0.000 0.990 78 V HN 0.069 nan 8.190 nan 0.000 0.474 79 K N 3.373 123.770 120.400 -0.005 0.000 2.244 79 K HA 0.787 5.106 4.320 -0.001 0.000 0.260 79 K C -0.760 175.839 176.600 -0.001 0.000 0.951 79 K CA -0.430 55.858 56.287 0.002 0.000 0.826 79 K CB 1.636 34.138 32.500 0.003 0.000 1.108 79 K HN 0.841 nan 8.250 nan 0.000 0.433 80 A N 3.796 126.619 122.820 0.006 0.000 2.435 80 A HA 0.565 4.884 4.320 -0.001 0.000 0.304 80 A C -1.297 176.298 177.584 0.019 0.000 1.064 80 A CA -1.002 51.038 52.037 0.004 0.000 0.727 80 A CB 1.176 20.172 19.000 -0.007 0.000 1.284 80 A HN 0.814 nan 8.150 nan 0.000 0.415 81 N N 0.449 119.164 118.700 0.024 0.000 2.404 81 N HA 0.514 5.253 4.740 -0.001 0.000 0.297 81 N C -0.728 174.808 175.510 0.042 0.000 1.163 81 N CA -0.504 52.564 53.050 0.030 0.000 0.864 81 N CB 1.383 39.884 38.487 0.022 0.000 1.247 81 N HN 0.604 nan 8.380 nan 0.000 0.510 82 L N 1.167 122.413 121.223 0.037 0.000 2.439 82 L HA 0.167 4.506 4.340 -0.001 0.000 0.269 82 L C -0.070 176.794 176.870 -0.010 0.000 1.179 82 L CA -0.417 54.438 54.840 0.024 0.000 0.828 82 L CB 0.286 42.350 42.059 0.007 0.000 1.106 82 L HN 0.211 nan 8.230 nan 0.000 0.467 83 L N 1.755 122.960 121.223 -0.032 0.000 2.325 83 L HA 0.297 4.636 4.340 -0.001 0.000 0.279 83 L C 0.433 177.211 176.870 -0.153 0.000 1.054 83 L CA 0.250 55.053 54.840 -0.062 0.000 0.804 83 L CB 1.710 43.747 42.059 -0.038 0.000 1.200 83 L HN 0.713 nan 8.230 nan 0.000 0.436 84 S N 1.341 116.954 115.700 -0.144 0.000 2.589 84 S HA 0.177 4.646 4.470 -0.001 0.000 0.265 84 S C 1.341 175.818 174.600 -0.205 0.000 1.342 84 S CA -0.687 57.401 58.200 -0.188 0.000 1.005 84 S CB 0.799 63.909 63.200 -0.150 0.000 0.909 84 S HN 0.342 nan 8.310 nan 0.000 0.555 85 V N 1.499 121.272 119.914 -0.236 0.000 2.282 85 V HA -0.225 3.895 4.120 -0.001 0.000 0.249 85 V C 2.787 178.801 176.094 -0.134 0.000 1.057 85 V CA 2.513 64.696 62.300 -0.194 0.000 1.032 85 V CB -1.305 30.404 31.823 -0.190 0.000 0.645 85 V HN 1.066 nan 8.190 nan 0.000 0.447 86 E N 0.042 120.132 120.200 -0.183 0.000 2.058 86 E HA -0.277 4.072 4.350 -0.001 0.000 0.194 86 E C 2.176 178.748 176.600 -0.047 0.000 0.997 86 E CA 1.787 58.056 56.400 -0.217 0.000 0.801 86 E CB -0.134 29.352 29.700 -0.356 0.000 0.746 86 E HN 0.726 nan 8.360 nan 0.000 0.450 87 E N 0.064 120.210 120.200 -0.089 0.000 2.051 87 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 87 E C 2.058 178.596 176.600 -0.103 0.000 0.991 87 E CA 1.027 57.377 56.400 -0.083 0.000 0.799 87 E CB -0.172 29.472 29.700 -0.094 0.000 0.748 87 E HN 0.394 nan 8.360 nan 0.000 0.449 88 A N 0.686 123.442 122.820 -0.107 0.000 1.902 88 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 88 A C 2.425 179.968 177.584 -0.068 0.000 1.181 88 A CA 1.191 53.162 52.037 -0.110 0.000 0.623 88 A CB -0.879 18.067 19.000 -0.091 0.000 0.818 88 A HN 0.374 nan 8.150 nan 0.000 0.443 89 C N 0.097 119.391 119.300 -0.009 0.000 2.413 89 C HA -0.122 4.337 4.460 -0.001 0.000 0.276 89 C C 3.367 178.340 174.990 -0.028 0.000 1.248 89 C CA 1.599 60.629 59.018 0.020 0.000 1.742 89 C CB -1.255 26.583 27.740 0.162 0.000 2.017 89 C HN 0.801 nan 8.230 nan 0.000 0.481 90 S N 0.332 116.037 115.700 0.007 0.000 2.474 90 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 90 S C 1.370 175.957 174.600 -0.022 0.000 0.997 90 S CA 1.082 59.274 58.200 -0.013 0.000 0.949 90 S CB -0.594 62.618 63.200 0.019 0.000 0.766 90 S HN 0.675 nan 8.310 nan 0.000 0.517 91 L N 1.303 122.472 121.223 -0.090 0.000 2.591 91 L HA 0.181 4.520 4.340 -0.001 0.000 0.228 91 L C 0.304 177.128 176.870 -0.077 0.000 1.133 91 L CA 0.078 54.840 54.840 -0.129 0.000 0.880 91 L CB -0.329 41.533 42.059 -0.329 0.000 1.033 91 L HN 0.212 nan 8.230 nan 0.000 0.450 92 T N 1.911 116.419 114.554 -0.077 0.000 2.794 92 T HA 0.228 4.577 4.350 -0.001 0.000 0.296 92 T C -2.303 172.288 174.700 -0.181 0.000 0.949 92 T CA -1.164 60.878 62.100 -0.097 0.000 1.101 92 T CB 1.063 69.882 68.868 -0.082 0.000 0.905 92 T HN -0.131 nan 8.240 nan 0.000 0.516 93 P HA 0.111 nan 4.420 nan 0.000 0.269 93 P C -1.729 175.329 177.300 -0.404 0.000 1.209 93 P CA -1.429 61.481 63.100 -0.316 0.000 0.776 93 P CB 0.136 31.756 31.700 -0.134 0.000 0.876 94 P HA -0.156 nan 4.420 nan 0.000 0.220 94 P C 0.529 177.439 177.300 -0.650 0.000 1.148 94 P CA 1.845 64.579 63.100 -0.611 0.000 0.803 94 P CB -0.072 31.207 31.700 -0.702 0.000 0.782 95 H N -1.614 117.366 119.070 -0.150 0.000 2.469 95 H HA 0.259 4.814 4.556 -0.001 0.000 0.286 95 H C 0.401 175.666 175.328 -0.106 0.000 1.106 95 H CA -0.395 55.594 56.048 -0.100 0.000 1.055 95 H CB 0.131 29.850 29.762 -0.072 0.000 1.618 95 H HN 0.057 nan 8.280 nan 0.000 0.559 96 S N 1.265 116.920 115.700 -0.074 0.000 2.558 96 S HA 0.262 4.731 4.470 -0.001 0.000 0.288 96 S C 0.729 175.286 174.600 -0.073 0.000 1.318 96 S CA -0.518 57.630 58.200 -0.086 0.000 1.056 96 S CB 0.317 63.464 63.200 -0.089 0.000 0.853 96 S HN 0.528 nan 8.310 nan 0.000 0.505 97 A N 5.044 127.795 122.820 -0.116 0.000 2.546 97 A HA 0.204 4.523 4.320 -0.001 0.000 0.243 97 A C 0.715 178.281 177.584 -0.029 0.000 1.063 97 A CA -0.023 51.965 52.037 -0.081 0.000 0.757 97 A CB -0.026 18.879 19.000 -0.158 0.000 0.991 97 A HN 0.943 nan 8.150 nan 0.000 0.503 98 R N 2.024 122.507 120.500 -0.028 0.000 2.734 98 R HA 0.163 4.502 4.340 -0.001 0.000 0.266 98 R C 0.619 176.848 176.300 -0.118 0.000 1.044 98 R CA 0.438 56.492 56.100 -0.076 0.000 1.128 98 R CB 0.335 30.594 30.300 -0.069 0.000 1.010 98 R HN 0.796 nan 8.270 nan 0.000 0.461 99 S N 1.238 116.755 115.700 -0.304 0.000 2.576 99 S HA 0.059 4.528 4.470 -0.001 0.000 0.276 99 S C 0.734 175.139 174.600 -0.325 0.000 1.339 99 S CA -0.274 57.700 58.200 -0.376 0.000 1.039 99 S CB 0.827 63.427 63.200 -1.001 0.000 0.902 99 S HN 0.628 nan 8.310 nan 0.000 0.516 100 K N 2.527 122.730 120.400 -0.328 0.000 2.504 100 K HA 0.009 4.329 4.320 -0.001 0.000 0.195 100 K C -0.132 176.028 176.600 -0.734 0.000 1.036 100 K CA 0.882 56.852 56.287 -0.528 0.000 0.984 100 K CB -0.098 32.006 32.500 -0.660 0.000 0.788 100 K HN 0.604 nan 8.250 nan 0.000 0.488 101 F N 0.376 120.151 119.950 -0.291 0.000 2.750 101 F HA 0.252 4.779 4.527 -0.001 0.000 0.297 101 F C 1.028 176.748 175.800 -0.133 0.000 1.138 101 F CA -0.403 57.444 58.000 -0.256 0.000 1.346 101 F CB 0.791 39.492 39.000 -0.499 0.000 0.965 101 F HN 0.073 nan 8.300 nan 0.000 0.514 102 G N 0.581 109.338 108.800 -0.070 0.000 2.142 102 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.225 102 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.225 102 G C -0.423 174.562 174.900 0.142 0.000 1.015 102 G CA 0.106 45.225 45.100 0.032 0.000 0.716 102 G HN 0.554 nan 8.290 nan 0.000 0.508 103 Y N -2.615 117.693 120.300 0.013 0.000 2.609 103 Y HA 0.789 5.338 4.550 -0.001 0.000 0.336 103 Y C 0.374 176.285 175.900 0.018 0.000 1.129 103 Y CA -1.076 57.035 58.100 0.018 0.000 1.040 103 Y CB 0.635 39.114 38.460 0.032 0.000 1.310 103 Y HN 0.672 nan 8.280 nan 0.000 0.460 104 G N -0.048 108.828 108.800 0.126 0.000 3.175 104 G HA2 0.543 4.502 3.960 -0.001 0.000 0.255 104 G HA3 0.543 4.502 3.960 -0.001 0.000 0.255 104 G C 0.246 175.203 174.900 0.093 0.000 1.352 104 G CA -0.755 44.366 45.100 0.034 0.000 1.037 104 G HN 1.174 nan 8.290 nan 0.000 0.556 105 A N -0.404 122.419 122.820 0.005 0.000 1.908 105 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 105 A C 2.142 179.679 177.584 -0.079 0.000 1.181 105 A CA 2.316 54.328 52.037 -0.042 0.000 0.627 105 A CB -0.539 18.390 19.000 -0.118 0.000 0.818 105 A HN 0.624 nan 8.150 nan 0.000 0.445 106 K N -0.378 119.969 120.400 -0.087 0.000 2.063 106 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 106 K C 1.336 177.892 176.600 -0.074 0.000 1.048 106 K CA 1.789 58.012 56.287 -0.105 0.000 0.928 106 K CB -0.281 32.167 32.500 -0.086 0.000 0.713 106 K HN 0.439 nan 8.250 nan 0.000 0.442 107 D N 0.448 120.844 120.400 -0.007 0.000 2.117 107 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 107 D C 2.058 178.340 176.300 -0.029 0.000 0.987 107 D CA 1.232 55.237 54.000 0.009 0.000 0.829 107 D CB -0.249 40.611 40.800 0.100 0.000 0.961 107 D HN 0.083 nan 8.370 nan 0.000 0.460 108 V N 1.427 121.348 119.914 0.012 0.000 2.255 108 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 108 V C 2.521 178.526 176.094 -0.148 0.000 1.051 108 V CA 1.656 63.942 62.300 -0.024 0.000 1.018 108 V CB -0.418 31.436 31.823 0.051 0.000 0.641 108 V HN 0.139 nan 8.190 nan 0.000 0.445 109 R N -0.786 119.599 120.500 -0.192 0.000 2.120 109 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 109 R C 2.024 178.035 176.300 -0.482 0.000 1.123 109 R CA 1.696 57.615 56.100 -0.303 0.000 0.975 109 R CB -0.557 29.590 30.300 -0.255 0.000 0.866 109 R HN 0.476 nan 8.270 nan 0.000 0.446 110 C N -0.563 118.532 119.300 -0.342 0.000 2.626 110 C HA 0.146 4.605 4.460 -0.001 0.000 0.266 110 C C 0.003 174.845 174.990 -0.247 0.000 1.317 110 C CA -0.304 58.538 59.018 -0.295 0.000 1.716 110 C CB -1.544 26.117 27.740 -0.133 0.000 1.819 110 C HN 0.643 nan 8.230 nan 0.000 0.578 111 H N -0.533 118.503 119.070 -0.056 0.000 2.791 111 H HA -0.162 4.394 4.556 -0.001 0.000 0.302 111 H C 0.728 176.016 175.328 -0.067 0.000 1.198 111 H CA 0.117 56.125 56.048 -0.066 0.000 1.145 111 H CB -1.553 28.172 29.762 -0.062 0.000 1.385 111 H HN 0.657 nan 8.280 nan 0.000 0.409 112 A N 0.752 123.570 122.820 -0.004 0.000 2.531 112 A HA 0.118 4.437 4.320 -0.001 0.000 0.236 112 A C 1.562 179.121 177.584 -0.043 0.000 1.062 112 A CA 0.261 52.285 52.037 -0.021 0.000 0.760 112 A CB 0.338 19.322 19.000 -0.028 0.000 0.995 112 A HN 0.586 nan 8.150 nan 0.000 0.501 113 R N 0.999 121.480 120.500 -0.031 0.000 2.092 113 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 113 R C 2.063 178.324 176.300 -0.064 0.000 1.119 113 R CA 1.786 57.862 56.100 -0.039 0.000 0.970 113 R CB -0.125 30.163 30.300 -0.021 0.000 0.864 113 R HN 0.866 nan 8.270 nan 0.000 0.440 114 K N 0.624 120.987 120.400 -0.062 0.000 2.057 114 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 114 K C 2.017 178.472 176.600 -0.242 0.000 1.049 114 K CA 1.367 57.614 56.287 -0.068 0.000 0.931 114 K CB -0.052 32.452 32.500 0.007 0.000 0.714 114 K HN 0.133 nan 8.250 nan 0.000 0.440 115 A N 0.555 123.116 122.820 -0.431 0.000 1.855 115 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 115 A C 2.233 179.528 177.584 -0.481 0.000 1.191 115 A CA 1.628 53.089 52.037 -0.959 0.000 0.613 115 A CB -0.692 17.942 19.000 -0.611 0.000 0.829 115 A HN 0.165 nan 8.150 nan 0.000 0.442 116 V N -0.093 119.681 119.914 -0.233 0.000 2.407 116 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 116 V C 2.732 178.767 176.094 -0.099 0.000 1.055 116 V CA 2.413 64.636 62.300 -0.128 0.000 1.049 116 V CB -1.212 30.564 31.823 -0.078 0.000 0.662 116 V HN 0.620 nan 8.190 nan 0.000 0.455 117 T N -1.312 113.193 114.554 -0.081 0.000 2.746 117 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 117 T C 1.852 176.546 174.700 -0.010 0.000 1.039 117 T CA 1.816 63.895 62.100 -0.035 0.000 1.142 117 T CB -0.405 68.456 68.868 -0.011 0.000 0.866 117 T HN 0.635 nan 8.240 nan 0.000 0.444 118 H N 0.650 119.649 119.070 -0.119 0.000 2.357 118 H HA 0.037 4.593 4.556 -0.001 0.000 0.301 118 H C 2.301 177.608 175.328 -0.035 0.000 1.082 118 H CA 1.172 57.180 56.048 -0.067 0.000 1.342 118 H CB -0.219 29.559 29.762 0.026 0.000 1.389 118 H HN 0.311 nan 8.280 nan 0.000 0.511 119 I N 1.272 121.766 120.570 -0.127 0.000 2.151 119 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 119 I C 2.283 178.356 176.117 -0.075 0.000 1.080 119 I CA 1.265 62.503 61.300 -0.104 0.000 1.339 119 I CB -0.348 37.624 38.000 -0.048 0.000 1.039 119 I HN 0.300 nan 8.210 nan 0.000 0.409 120 N N 0.493 119.157 118.700 -0.060 0.000 2.166 120 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 120 N C 2.077 177.599 175.510 0.020 0.000 1.019 120 N CA 1.843 54.891 53.050 -0.002 0.000 0.856 120 N CB -0.410 38.063 38.487 -0.023 0.000 0.993 120 N HN 0.451 nan 8.380 nan 0.000 0.426 121 S N 0.076 115.738 115.700 -0.064 0.000 2.383 121 S HA -0.044 4.425 4.470 -0.001 0.000 0.227 121 S C 2.182 176.712 174.600 -0.118 0.000 1.026 121 S CA 0.921 59.073 58.200 -0.081 0.000 0.981 121 S CB -0.685 62.458 63.200 -0.095 0.000 0.818 121 S HN 0.025 nan 8.310 nan 0.000 0.472 122 V N 0.946 120.733 119.914 -0.211 0.000 2.343 122 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 122 V C 2.246 178.331 176.094 -0.016 0.000 1.051 122 V CA 1.857 64.057 62.300 -0.166 0.000 1.036 122 V CB -1.115 30.574 31.823 -0.224 0.000 0.654 122 V HN 0.712 nan 8.190 nan 0.000 0.451 123 W N 1.391 122.616 121.300 -0.124 0.000 2.335 123 W HA -0.252 4.408 4.660 -0.000 0.000 0.311 123 W C 2.546 179.024 176.519 -0.067 0.000 1.213 123 W CA 2.335 59.633 57.345 -0.078 0.000 1.274 123 W CB -0.118 29.303 29.460 -0.065 0.000 1.148 123 W HN 0.243 nan 8.180 nan 0.000 0.498 124 K N 0.569 120.994 120.400 0.043 0.000 2.057 124 K HA -0.271 4.048 4.320 -0.001 0.000 0.207 124 K C 1.746 178.268 176.600 -0.129 0.000 1.049 124 K CA 2.278 58.535 56.287 -0.049 0.000 0.931 124 K CB -0.600 31.906 32.500 0.009 0.000 0.714 124 K HN 0.037 nan 8.250 nan 0.000 0.440 125 D N 0.089 120.421 120.400 -0.113 0.000 2.178 125 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 125 D C 1.906 178.110 176.300 -0.161 0.000 0.974 125 D CA 0.824 54.754 54.000 -0.116 0.000 0.841 125 D CB 0.096 40.838 40.800 -0.097 0.000 0.953 125 D HN 0.216 nan 8.370 nan 0.000 0.478 126 L N -0.057 121.028 121.223 -0.229 0.000 2.083 126 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 126 L C 2.347 179.017 176.870 -0.334 0.000 1.083 126 L CA 0.662 55.324 54.840 -0.296 0.000 0.752 126 L CB -0.297 41.517 42.059 -0.409 0.000 0.899 126 L HN 0.231 nan 8.230 nan 0.000 0.433 127 L N -0.945 120.039 121.223 -0.398 0.000 2.217 127 L HA -0.135 4.204 4.340 -0.001 0.000 0.211 127 L C 2.107 178.870 176.870 -0.178 0.000 1.107 127 L CA 1.068 55.720 54.840 -0.312 0.000 0.783 127 L CB -0.289 41.581 42.059 -0.314 0.000 0.919 127 L HN 0.293 nan 8.230 nan 0.000 0.442 128 E N -1.230 118.881 120.200 -0.148 0.000 2.364 128 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 128 E C 0.048 176.600 176.600 -0.081 0.000 0.990 128 E CA 0.033 56.376 56.400 -0.095 0.000 0.886 128 E CB 0.548 30.203 29.700 -0.075 0.000 0.866 128 E HN 0.154 nan 8.360 nan 0.000 0.493 129 D N 0.097 120.441 120.400 -0.094 0.000 2.549 129 D HA 0.076 4.715 4.640 -0.001 0.000 0.251 129 D C -0.046 176.204 176.300 -0.084 0.000 1.153 129 D CA -0.369 53.587 54.000 -0.074 0.000 0.861 129 D CB 1.513 42.275 40.800 -0.064 0.000 1.207 129 D HN -0.074 nan 8.370 nan 0.000 0.543 130 S N 1.918 117.577 115.700 -0.068 0.000 2.568 130 S HA 0.130 4.599 4.470 -0.001 0.000 0.232 130 S C 0.939 175.509 174.600 -0.050 0.000 0.975 130 S CA 0.066 58.226 58.200 -0.067 0.000 0.949 130 S CB 0.698 63.864 63.200 -0.057 0.000 0.829 130 S HN 0.282 nan 8.310 nan 0.000 0.479 131 V N 0.897 120.786 119.914 -0.041 0.000 3.159 131 V HA 0.268 4.387 4.120 -0.001 0.000 0.234 131 V C 0.102 176.186 176.094 -0.016 0.000 1.313 131 V CA 0.874 63.158 62.300 -0.025 0.000 1.271 131 V CB 0.188 31.998 31.823 -0.020 0.000 1.053 131 V HN 0.463 nan 8.190 nan 0.000 0.476 132 T N 4.969 119.513 114.554 -0.018 0.000 2.784 132 T HA 0.264 4.613 4.350 -0.001 0.000 0.291 132 T C -2.548 172.152 174.700 0.000 0.000 0.942 132 T CA -0.384 61.714 62.100 -0.003 0.000 1.161 132 T CB 0.744 69.610 68.868 -0.004 0.000 0.885 132 T HN 0.375 nan 8.240 nan 0.000 0.534 133 P HA 0.118 nan 4.420 nan 0.000 0.265 133 P C -0.169 177.132 177.300 0.000 0.000 1.187 133 P CA -0.047 63.065 63.100 0.019 0.000 0.766 133 P CB 0.342 32.091 31.700 0.082 0.000 0.820 134 I N 2.416 122.971 120.570 -0.026 0.000 2.428 134 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 134 I C 0.981 177.086 176.117 -0.020 0.000 1.019 134 I CA -0.392 60.898 61.300 -0.015 0.000 1.351 134 I CB 0.633 38.615 38.000 -0.029 0.000 1.412 134 I HN 0.292 nan 8.210 nan 0.000 0.513 135 D N 4.047 124.452 120.400 0.008 0.000 2.399 135 D HA 0.182 4.821 4.640 -0.001 0.000 0.241 135 D C -0.332 175.945 176.300 -0.038 0.000 1.133 135 D CA 0.319 54.312 54.000 -0.012 0.000 0.890 135 D CB 0.823 41.635 40.800 0.020 0.000 1.201 135 D HN 0.612 nan 8.370 nan 0.000 0.432 136 T N -1.068 113.433 114.554 -0.089 0.000 2.906 136 T HA 0.588 4.938 4.350 -0.001 0.000 0.295 136 T C -0.301 174.258 174.700 -0.236 0.000 1.061 136 T CA -0.945 61.064 62.100 -0.151 0.000 1.000 136 T CB 1.424 70.221 68.868 -0.119 0.000 1.103 136 T HN 0.181 nan 8.240 nan 0.000 0.486 137 T N 2.268 116.529 114.554 -0.488 0.000 2.875 137 T HA 0.566 4.915 4.350 -0.001 0.000 0.284 137 T C -0.251 174.179 174.700 -0.450 0.000 0.995 137 T CA -0.592 61.185 62.100 -0.539 0.000 1.060 137 T CB 0.684 69.070 68.868 -0.803 0.000 0.967 137 T HN 0.718 nan 8.240 nan 0.000 0.476 138 I N 3.862 124.328 120.570 -0.174 0.000 2.378 138 I HA 0.513 4.682 4.170 -0.001 0.000 0.291 138 I C -0.988 175.144 176.117 0.026 0.000 0.992 138 I CA -0.765 60.520 61.300 -0.026 0.000 1.154 138 I CB 0.656 38.694 38.000 0.064 0.000 1.315 138 I HN 0.398 nan 8.210 nan 0.000 0.448 139 M N 6.354 126.023 119.600 0.115 0.000 2.572 139 M HA 0.502 4.981 4.480 -0.001 0.000 0.299 139 M C -0.582 175.782 176.300 0.108 0.000 1.205 139 M CA -0.625 54.757 55.300 0.136 0.000 0.876 139 M CB 1.838 34.584 32.600 0.243 0.000 1.728 139 M HN 0.602 nan 8.290 nan 0.000 0.458 140 A N 2.371 125.234 122.820 0.072 0.000 2.320 140 A HA 0.483 4.802 4.320 -0.001 0.000 0.287 140 A C -0.056 177.564 177.584 0.061 0.000 1.181 140 A CA -0.464 51.606 52.037 0.056 0.000 0.831 140 A CB 0.175 19.195 19.000 0.034 0.000 1.102 140 A HN 0.758 nan 8.150 nan 0.000 0.513 141 K N 1.934 122.372 120.400 0.063 0.000 2.382 141 K HA 0.091 4.410 4.320 -0.001 0.000 0.275 141 K C -0.592 176.018 176.600 0.017 0.000 1.009 141 K CA 0.251 56.562 56.287 0.040 0.000 0.970 141 K CB 0.459 32.987 32.500 0.047 0.000 0.934 141 K HN 0.764 nan 8.250 nan 0.000 0.479 142 N N 2.646 121.327 118.700 -0.032 0.000 2.609 142 N HA 0.103 4.842 4.740 -0.001 0.000 0.234 142 N C -1.262 174.130 175.510 -0.197 0.000 1.001 142 N CA -0.335 52.660 53.050 -0.091 0.000 0.926 142 N CB 0.986 39.415 38.487 -0.096 0.000 1.130 142 N HN 0.393 nan 8.380 nan 0.000 0.510 143 E N 0.929 121.005 120.200 -0.206 0.000 2.256 143 E HA 0.440 4.789 4.350 -0.001 0.000 0.267 143 E C -0.840 175.389 176.600 -0.618 0.000 0.892 143 E CA -0.966 55.199 56.400 -0.392 0.000 0.775 143 E CB 2.611 32.136 29.700 -0.292 0.000 1.207 143 E HN 0.085 nan 8.360 nan 0.000 0.420 144 V N 3.244 122.647 119.914 -0.852 0.000 2.472 144 V HA 0.490 4.610 4.120 -0.001 0.000 0.290 144 V C -0.790 174.689 176.094 -1.024 0.000 1.037 144 V CA -0.196 61.612 62.300 -0.820 0.000 0.908 144 V CB 0.312 31.749 31.823 -0.643 0.000 0.985 144 V HN 0.518 nan 8.190 nan 0.000 0.454 145 F N 2.056 121.651 119.950 -0.591 0.000 2.715 145 F HA 0.574 5.100 4.527 -0.001 0.000 0.318 145 F C -0.009 175.565 175.800 -0.377 0.000 1.141 145 F CA -0.699 57.019 58.000 -0.469 0.000 0.950 145 F CB 1.308 40.008 39.000 -0.500 0.000 1.374 145 F HN 0.521 nan 8.300 nan 0.000 0.477 146 C N 2.727 122.101 119.300 0.122 0.000 2.358 146 C HA 0.797 5.256 4.460 -0.001 0.000 0.342 146 C C 0.071 175.255 174.990 0.323 0.000 1.234 146 C CA -0.689 58.444 59.018 0.191 0.000 1.969 146 C CB -0.018 27.795 27.740 0.122 0.000 2.346 146 C HN 0.713 nan 8.230 nan 0.000 0.525 147 V N 5.271 125.409 119.914 0.373 0.000 2.872 147 V HA 0.322 4.441 4.120 -0.001 0.000 0.307 147 V C -0.124 176.051 176.094 0.136 0.000 1.072 147 V CA 0.431 62.892 62.300 0.268 0.000 1.148 147 V CB 0.659 32.563 31.823 0.135 0.000 0.954 147 V HN 0.878 nan 8.190 nan 0.000 0.490 148 Q N 3.836 123.683 119.800 0.079 0.000 3.244 148 Q HA 0.434 4.773 4.340 -0.001 0.000 0.249 148 Q C -2.384 173.620 176.000 0.006 0.000 0.951 148 Q CA -1.182 54.642 55.803 0.035 0.000 0.740 148 Q CB 1.572 30.325 28.738 0.024 0.000 1.334 148 Q HN 0.904 nan 8.270 nan 0.000 0.448 153 G N 1.066 109.831 108.800 -0.057 0.000 2.595 153 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.297 153 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.297 153 G C 0.292 175.116 174.900 -0.128 0.000 1.181 153 G CA 0.396 45.443 45.100 -0.089 0.000 0.963 153 G HN 0.721 nan 8.290 nan 0.000 0.541 154 R N 1.241 121.605 120.500 -0.226 0.000 2.368 154 R HA 0.483 4.822 4.340 -0.001 0.000 0.302 154 R C 0.002 176.226 176.300 -0.127 0.000 1.002 154 R CA -0.658 55.227 56.100 -0.358 0.000 0.929 154 R CB 1.290 31.184 30.300 -0.678 0.000 1.073 154 R HN 0.431 nan 8.270 nan 0.000 0.464 155 K N 3.759 124.160 120.400 0.001 0.000 2.350 155 K HA 0.158 4.477 4.320 -0.001 0.000 0.279 155 K C -1.999 174.607 176.600 0.010 0.000 1.027 155 K CA -1.384 54.863 56.287 -0.066 0.000 0.969 155 K CB 0.373 32.693 32.500 -0.300 0.000 0.954 155 K HN 0.327 nan 8.250 nan 0.000 0.474 156 P HA 0.024 nan 4.420 nan 0.000 0.274 156 P C -0.855 176.476 177.300 0.051 0.000 1.237 156 P CA -0.424 62.685 63.100 0.015 0.000 0.793 156 P CB 0.636 32.330 31.700 -0.010 0.000 0.977 157 A N 3.223 126.083 122.820 0.066 0.000 2.498 157 A HA 0.089 4.408 4.320 -0.001 0.000 0.239 157 A C 0.706 178.333 177.584 0.072 0.000 1.068 157 A CA -0.071 52.019 52.037 0.088 0.000 0.766 157 A CB -0.340 18.700 19.000 0.065 0.000 1.003 157 A HN 0.451 nan 8.150 nan 0.000 0.497 158 R N 0.529 121.089 120.500 0.100 0.000 2.679 158 R HA 0.442 4.781 4.340 -0.001 0.000 0.269 158 R C -0.771 175.580 176.300 0.085 0.000 1.076 158 R CA -0.169 55.989 56.100 0.097 0.000 1.160 158 R CB 0.327 30.700 30.300 0.122 0.000 1.054 158 R HN 0.651 nan 8.270 nan 0.000 0.507 159 L N 2.166 123.444 121.223 0.091 0.000 2.329 159 L HA 0.498 4.837 4.340 -0.001 0.000 0.279 159 L C -0.548 176.405 176.870 0.140 0.000 1.014 159 L CA -0.928 53.969 54.840 0.094 0.000 0.814 159 L CB 1.660 43.755 42.059 0.060 0.000 1.257 159 L HN 0.444 nan 8.230 nan 0.000 0.424 160 I N 2.888 123.560 120.570 0.170 0.000 2.474 160 I HA 0.522 4.691 4.170 -0.001 0.000 0.294 160 I C -0.914 175.377 176.117 0.289 0.000 1.005 160 I CA -0.369 61.072 61.300 0.235 0.000 1.113 160 I CB 1.929 40.070 38.000 0.235 0.000 1.289 160 I HN 0.193 nan 8.210 nan 0.000 0.436 161 V N 8.699 128.784 119.914 0.285 0.000 2.443 161 V HA 0.570 4.689 4.120 -0.001 0.000 0.293 161 V C -0.901 175.349 176.094 0.259 0.000 1.021 161 V CA -0.473 61.937 62.300 0.184 0.000 0.848 161 V CB 1.050 32.970 31.823 0.162 0.000 0.998 161 V HN 0.580 nan 8.190 nan 0.000 0.424 162 F N 5.098 125.099 119.950 0.085 0.000 2.619 162 F HA 0.938 5.464 4.527 -0.001 0.000 0.308 162 F C -3.042 172.805 175.800 0.079 0.000 1.097 162 F CA -2.639 55.413 58.000 0.087 0.000 0.953 162 F CB 1.734 40.780 39.000 0.077 0.000 1.287 162 F HN 0.292 nan 8.300 nan 0.000 0.446 163 P HA 0.183 nan 4.420 nan 0.000 0.282 163 P C -1.036 176.415 177.300 0.251 0.000 1.287 163 P CA -0.143 63.044 63.100 0.145 0.000 0.792 163 P CB 1.111 32.898 31.700 0.146 0.000 1.163 164 D N -0.919 119.607 120.400 0.210 0.000 2.382 164 D HA -0.033 4.606 4.640 -0.001 0.000 0.240 164 D C 1.351 177.808 176.300 0.262 0.000 1.146 164 D CA -0.297 53.856 54.000 0.256 0.000 0.897 164 D CB 0.271 41.270 40.800 0.331 0.000 1.197 164 D HN 0.096 nan 8.370 nan 0.000 0.432 165 L N 3.320 124.677 121.223 0.223 0.000 2.051 165 L HA -0.054 4.285 4.340 -0.001 0.000 0.214 165 L C 2.025 179.066 176.870 0.284 0.000 1.076 165 L CA 2.622 57.583 54.840 0.202 0.000 0.758 165 L CB -1.114 41.012 42.059 0.113 0.000 0.890 165 L HN 0.655 nan 8.230 nan 0.000 0.433 166 G N -1.353 107.690 108.800 0.406 0.000 2.418 166 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 166 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 166 G C 1.527 176.546 174.900 0.198 0.000 1.158 166 G CA 1.052 46.386 45.100 0.389 0.000 0.771 166 G HN 0.367 nan 8.290 nan 0.000 0.545 167 V N 0.706 120.735 119.914 0.192 0.000 2.427 167 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 167 V C 2.909 179.099 176.094 0.160 0.000 1.051 167 V CA 1.841 64.226 62.300 0.143 0.000 1.048 167 V CB -0.458 31.441 31.823 0.127 0.000 0.666 167 V HN 0.326 nan 8.190 nan 0.000 0.456 168 R N -0.257 120.349 120.500 0.176 0.000 2.096 168 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 168 R C 2.233 178.615 176.300 0.136 0.000 1.127 168 R CA 1.451 57.648 56.100 0.162 0.000 0.968 168 R CB -0.606 29.784 30.300 0.149 0.000 0.861 168 R HN 0.427 nan 8.270 nan 0.000 0.440 169 V N 0.429 120.420 119.914 0.127 0.000 2.343 169 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 169 V C 2.464 178.614 176.094 0.092 0.000 1.051 169 V CA 1.553 63.904 62.300 0.085 0.000 1.036 169 V CB -0.466 31.403 31.823 0.076 0.000 0.654 169 V HN 0.450 nan 8.190 nan 0.000 0.451 170 C N -0.140 119.250 119.300 0.151 0.000 2.435 170 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 170 C C 2.641 177.802 174.990 0.284 0.000 1.321 170 C CA 0.698 59.873 59.018 0.262 0.000 1.752 170 C CB -1.010 26.947 27.740 0.362 0.000 1.959 170 C HN 0.620 nan 8.230 nan 0.000 0.500 171 E N 0.990 121.321 120.200 0.218 0.000 2.085 171 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 171 E C 2.137 178.865 176.600 0.214 0.000 0.994 171 E CA 1.215 57.756 56.400 0.235 0.000 0.801 171 E CB -0.134 29.717 29.700 0.252 0.000 0.743 171 E HN 0.635 nan 8.360 nan 0.000 0.453 172 K N 0.360 120.858 120.400 0.164 0.000 2.032 172 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 172 K C 2.212 178.883 176.600 0.120 0.000 1.048 172 K CA 1.444 57.816 56.287 0.141 0.000 0.927 172 K CB -0.128 32.385 32.500 0.023 0.000 0.712 172 K HN 0.118 nan 8.250 nan 0.000 0.441 173 M N 0.224 119.854 119.600 0.051 0.000 2.080 173 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 173 M C 2.440 178.790 176.300 0.085 0.000 1.068 173 M CA 1.795 57.066 55.300 -0.049 0.000 1.109 173 M CB -0.377 32.017 32.600 -0.344 0.000 1.342 173 M HN 0.257 nan 8.290 nan 0.000 0.405 174 A N -0.585 122.391 122.820 0.260 0.000 1.930 174 A HA 0.026 4.345 4.320 -0.001 0.000 0.215 174 A C 1.836 179.519 177.584 0.165 0.000 1.176 174 A CA 1.180 53.403 52.037 0.310 0.000 0.632 174 A CB -0.154 19.056 19.000 0.350 0.000 0.819 174 A HN 0.508 nan 8.150 nan 0.000 0.445 175 L N -3.210 118.099 121.223 0.144 0.000 3.174 175 L HA 0.191 4.530 4.340 -0.001 0.000 0.283 175 L C 1.776 178.681 176.870 0.059 0.000 1.187 175 L CA 0.009 54.877 54.840 0.046 0.000 1.018 175 L CB 0.150 42.217 42.059 0.013 0.000 1.433 175 L HN 0.450 nan 8.230 nan 0.000 0.593 176 Y N 1.427 121.746 120.300 0.032 0.000 2.165 176 Y HA -0.318 4.230 4.550 -0.003 0.000 0.286 176 Y C 2.127 178.058 175.900 0.052 0.000 1.155 176 Y CA 2.280 60.413 58.100 0.056 0.000 1.164 176 Y CB 0.110 38.596 38.460 0.043 0.000 0.978 176 Y HN 0.215 nan 8.280 nan 0.000 0.513 177 D N -0.845 119.568 120.400 0.022 0.000 2.178 177 D HA -0.151 4.488 4.640 -0.001 0.000 0.202 177 D C 2.174 178.400 176.300 -0.123 0.000 0.974 177 D CA 1.287 55.248 54.000 -0.064 0.000 0.841 177 D CB -0.107 40.713 40.800 0.034 0.000 0.953 177 D HN 0.263 nan 8.370 nan 0.000 0.478 178 V N 0.387 120.232 119.914 -0.114 0.000 2.270 178 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 178 V C 2.648 178.618 176.094 -0.206 0.000 1.043 178 V CA 1.753 63.959 62.300 -0.158 0.000 1.014 178 V CB -0.655 31.033 31.823 -0.225 0.000 0.645 178 V HN 0.326 nan 8.190 nan 0.000 0.447 179 V N -2.318 117.456 119.914 -0.234 0.000 2.970 179 V HA -0.079 4.040 4.120 -0.001 0.000 0.260 179 V C 2.016 177.958 176.094 -0.253 0.000 1.100 179 V CA 2.008 64.172 62.300 -0.228 0.000 1.122 179 V CB -0.386 31.332 31.823 -0.175 0.000 0.721 179 V HN 0.459 nan 8.190 nan 0.000 0.483 180 S N 0.024 115.562 115.700 -0.270 0.000 2.446 180 S HA 0.107 4.576 4.470 -0.001 0.000 0.225 180 S C 1.825 176.330 174.600 -0.159 0.000 1.016 180 S CA 1.129 59.196 58.200 -0.221 0.000 0.943 180 S CB -0.036 62.973 63.200 -0.318 0.000 0.786 180 S HN 0.714 nan 8.310 nan 0.000 0.508 181 K N 0.226 120.529 120.400 -0.162 0.000 2.329 181 K HA 0.283 4.602 4.320 -0.001 0.000 0.198 181 K C 1.817 178.318 176.600 -0.166 0.000 1.085 181 K CA 0.080 56.289 56.287 -0.129 0.000 0.961 181 K CB -0.117 32.329 32.500 -0.090 0.000 0.971 181 K HN 0.094 nan 8.250 nan 0.000 0.502 182 L N 2.232 123.350 121.223 -0.175 0.000 2.044 182 L HA -0.011 4.328 4.340 -0.001 0.000 0.205 182 L C -1.351 175.359 176.870 -0.268 0.000 1.075 182 L CA 1.632 56.377 54.840 -0.160 0.000 0.747 182 L CB -0.702 41.309 42.059 -0.080 0.000 0.903 182 L HN -0.037 nan 8.230 nan 0.000 0.435 183 P HA -0.250 nan 4.420 nan 0.000 0.215 183 P C 1.420 178.224 177.300 -0.826 0.000 1.157 183 P CA 1.773 64.441 63.100 -0.720 0.000 0.868 183 P CB -0.099 30.894 31.700 -1.177 0.000 0.788 184 Q N 0.216 119.549 119.800 -0.778 0.000 2.096 184 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 184 Q C 1.989 177.849 176.000 -0.233 0.000 0.982 184 Q CA 2.407 57.984 55.803 -0.377 0.000 0.850 184 Q CB -1.203 27.437 28.738 -0.163 0.000 0.901 184 Q HN 0.107 nan 8.270 nan 0.000 0.422 185 A N 0.265 122.958 122.820 -0.212 0.000 1.972 185 A HA -0.092 4.227 4.320 -0.001 0.000 0.219 185 A C 2.133 179.637 177.584 -0.134 0.000 1.169 185 A CA 1.746 53.702 52.037 -0.135 0.000 0.635 185 A CB -0.709 18.227 19.000 -0.107 0.000 0.810 185 A HN 0.647 nan 8.150 nan 0.000 0.446 186 V N -5.021 114.778 119.914 -0.192 0.000 3.471 186 V HA 0.236 4.355 4.120 -0.001 0.000 0.258 186 V C 1.706 177.636 176.094 -0.274 0.000 1.192 186 V CA 1.323 63.517 62.300 -0.177 0.000 1.116 186 V CB -0.201 31.530 31.823 -0.152 0.000 0.792 186 V HN 0.409 nan 8.190 nan 0.000 0.459 187 M N 0.335 119.708 119.600 -0.379 0.000 2.331 187 M HA 0.542 5.021 4.480 -0.001 0.000 0.266 187 M C 1.507 177.690 176.300 -0.195 0.000 1.055 187 M CA 0.738 55.709 55.300 -0.549 0.000 1.048 187 M CB 0.867 33.029 32.600 -0.730 0.000 1.460 187 M HN 0.550 nan 8.290 nan 0.000 0.519 188 G N 1.776 110.506 108.800 -0.116 0.000 2.583 188 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.292 188 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.292 188 G C 0.838 175.761 174.900 0.040 0.000 1.203 188 G CA 0.879 45.970 45.100 -0.015 0.000 0.987 188 G HN 0.524 nan 8.290 nan 0.000 0.554 189 S N -0.616 115.164 115.700 0.133 0.000 2.474 189 S HA 0.070 4.539 4.470 -0.001 0.000 0.235 189 S C 2.203 176.943 174.600 0.233 0.000 0.997 189 S CA 2.014 60.377 58.200 0.271 0.000 0.949 189 S CB -0.140 63.300 63.200 0.401 0.000 0.766 189 S HN 1.090 nan 8.310 nan 0.000 0.517 190 S N 0.146 115.938 115.700 0.154 0.000 2.522 190 S HA 0.136 4.605 4.470 -0.001 0.000 0.227 190 S C 0.205 174.784 174.600 -0.034 0.000 0.986 190 S CA -0.146 58.109 58.200 0.093 0.000 0.929 190 S CB -0.417 62.924 63.200 0.235 0.000 0.769 190 S HN 0.705 nan 8.310 nan 0.000 0.529 191 Y N 2.898 123.075 120.300 -0.204 0.000 2.531 191 Y HA 0.455 5.004 4.550 -0.002 0.000 0.347 191 Y C 1.259 176.940 175.900 -0.365 0.000 1.024 191 Y CA -1.244 56.690 58.100 -0.276 0.000 1.306 191 Y CB 0.152 38.462 38.460 -0.251 0.000 1.149 191 Y HN 0.054 nan 8.280 nan 0.000 0.527 192 G N 4.509 112.793 108.800 -0.860 0.000 2.448 192 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 192 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 192 G C 0.966 175.331 174.900 -0.892 0.000 1.135 192 G CA 0.194 44.817 45.100 -0.795 0.000 0.784 192 G HN 0.646 nan 8.290 nan 0.000 0.543 193 F N 1.308 120.580 119.950 -1.130 0.000 2.802 193 F HA 0.072 4.597 4.527 -0.002 0.000 0.300 193 F C 2.739 178.395 175.800 -0.241 0.000 1.168 193 F CA 0.676 58.185 58.000 -0.817 0.000 1.433 193 F CB -0.062 38.449 39.000 -0.815 0.000 1.115 193 F HN 0.354 nan 8.300 nan 0.000 0.582 194 Q N -0.738 118.896 119.800 -0.277 0.000 2.451 194 Q HA -0.059 4.280 4.340 -0.001 0.000 0.206 194 Q C -0.695 175.180 176.000 -0.208 0.000 0.947 194 Q CA 0.701 56.398 55.803 -0.177 0.000 0.937 194 Q CB -0.259 28.271 28.738 -0.347 0.000 1.025 194 Q HN 0.293 nan 8.270 nan 0.000 0.511 195 Y N 1.668 122.003 120.300 0.058 0.000 2.377 195 Y HA 0.307 4.857 4.550 -0.001 0.000 0.339 195 Y C 0.554 176.252 175.900 -0.336 0.000 1.011 195 Y CA -1.395 56.646 58.100 -0.097 0.000 1.093 195 Y CB 1.598 39.963 38.460 -0.159 0.000 1.201 195 Y HN 0.106 nan 8.280 nan 0.000 0.455 196 S N 2.931 118.283 115.700 -0.580 0.000 2.606 196 S HA 0.177 4.646 4.470 -0.001 0.000 0.257 196 S C -1.956 172.301 174.600 -0.571 0.000 1.327 196 S CA -0.905 56.518 58.200 -1.295 0.000 0.984 196 S CB 0.977 63.602 63.200 -0.959 0.000 0.941 196 S HN 0.437 nan 8.310 nan 0.000 0.576 197 P HA 0.035 nan 4.420 nan 0.000 0.215 197 P C 1.751 178.923 177.300 -0.213 0.000 1.153 197 P CA 1.674 64.596 63.100 -0.297 0.000 0.853 197 P CB -0.620 30.898 31.700 -0.305 0.000 0.788 198 G N -0.115 108.512 108.800 -0.289 0.000 2.442 198 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 198 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 198 G C 1.534 176.366 174.900 -0.113 0.000 1.141 198 G CA 0.626 45.642 45.100 -0.140 0.000 0.763 198 G HN 0.321 nan 8.290 nan 0.000 0.554 199 Q N -0.609 119.104 119.800 -0.144 0.000 2.172 199 Q HA 0.052 4.391 4.340 -0.001 0.000 0.200 199 Q C 2.580 178.443 176.000 -0.230 0.000 0.964 199 Q CA 0.677 56.415 55.803 -0.109 0.000 0.855 199 Q CB -0.085 28.672 28.738 0.030 0.000 0.918 199 Q HN 0.445 nan 8.270 nan 0.000 0.444 200 R N 0.363 120.746 120.500 -0.195 0.000 2.066 200 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 200 R C 2.209 178.428 176.300 -0.135 0.000 1.131 200 R CA 1.063 57.027 56.100 -0.228 0.000 0.955 200 R CB -0.283 29.948 30.300 -0.115 0.000 0.851 200 R HN 0.165 nan 8.270 nan 0.000 0.432 201 V N 1.393 121.255 119.914 -0.087 0.000 2.427 201 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 201 V C 2.172 178.215 176.094 -0.084 0.000 1.051 201 V CA 2.262 64.527 62.300 -0.059 0.000 1.048 201 V CB -0.272 31.552 31.823 0.002 0.000 0.666 201 V HN 0.488 nan 8.190 nan 0.000 0.456 202 E N -0.760 119.390 120.200 -0.084 0.000 2.077 202 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 202 E C 2.119 178.646 176.600 -0.122 0.000 0.989 202 E CA 1.873 58.216 56.400 -0.095 0.000 0.800 202 E CB -0.387 29.270 29.700 -0.072 0.000 0.746 202 E HN 0.678 nan 8.360 nan 0.000 0.452 203 F N 1.225 120.988 119.950 -0.311 0.000 2.095 203 F HA -0.198 4.327 4.527 -0.002 0.000 0.298 203 F C 2.009 177.677 175.800 -0.220 0.000 1.104 203 F CA 1.512 59.309 58.000 -0.337 0.000 1.232 203 F CB -0.110 38.523 39.000 -0.610 0.000 0.987 203 F HN 0.001 nan 8.300 nan 0.000 0.475 204 L N -0.731 120.522 121.223 0.049 0.000 2.056 204 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 204 L C 2.343 179.149 176.870 -0.107 0.000 1.078 204 L CA 0.889 55.730 54.840 0.003 0.000 0.749 204 L CB -0.791 41.259 42.059 -0.016 0.000 0.901 204 L HN 0.025 nan 8.230 nan 0.000 0.433 205 V N -0.411 119.391 119.914 -0.186 0.000 2.358 205 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 205 V C 2.448 178.443 176.094 -0.164 0.000 1.047 205 V CA 1.881 64.024 62.300 -0.262 0.000 1.035 205 V CB -0.443 31.084 31.823 -0.492 0.000 0.658 205 V HN 0.452 nan 8.190 nan 0.000 0.452 206 Q N 0.742 120.425 119.800 -0.195 0.000 2.079 206 Q HA -0.112 4.228 4.340 -0.001 0.000 0.200 206 Q C 2.107 177.990 176.000 -0.196 0.000 0.974 206 Q CA 2.200 57.892 55.803 -0.185 0.000 0.840 206 Q CB -0.643 27.971 28.738 -0.207 0.000 0.898 206 Q HN 0.562 nan 8.270 nan 0.000 0.430 207 A N 0.300 122.950 122.820 -0.284 0.000 1.908 207 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 207 A C 2.055 179.587 177.584 -0.087 0.000 1.181 207 A CA 1.471 53.356 52.037 -0.254 0.000 0.627 207 A CB -1.473 17.322 19.000 -0.342 0.000 0.818 207 A HN 0.773 nan 8.150 nan 0.000 0.445 208 W N 0.779 121.957 121.300 -0.204 0.000 2.355 208 W HA -0.147 4.512 4.660 -0.002 0.000 0.309 208 W C 1.898 178.343 176.519 -0.124 0.000 1.206 208 W CA 1.976 59.233 57.345 -0.148 0.000 1.284 208 W CB -0.226 29.144 29.460 -0.151 0.000 1.145 208 W HN 0.326 nan 8.180 nan 0.000 0.502 209 K N 0.302 120.717 120.400 0.026 0.000 2.209 209 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 209 K C 2.151 178.686 176.600 -0.109 0.000 1.048 209 K CA 1.823 58.085 56.287 -0.042 0.000 0.940 209 K CB -0.339 32.145 32.500 -0.026 0.000 0.729 209 K HN 0.083 nan 8.250 nan 0.000 0.451 210 S N 0.612 116.235 115.700 -0.128 0.000 2.481 210 S HA -0.013 4.456 4.470 -0.001 0.000 0.231 210 S C 0.587 175.101 174.600 -0.143 0.000 0.996 210 S CA 0.408 58.533 58.200 -0.124 0.000 0.942 210 S CB 0.016 63.139 63.200 -0.128 0.000 0.768 210 S HN -0.025 nan 8.310 nan 0.000 0.520 211 K N 2.015 122.291 120.400 -0.207 0.000 2.249 211 K HA 0.272 4.591 4.320 -0.001 0.000 0.280 211 K C 0.839 177.320 176.600 -0.198 0.000 1.033 211 K CA -0.258 55.895 56.287 -0.223 0.000 0.946 211 K CB 1.186 33.488 32.500 -0.330 0.000 1.005 211 K HN 0.214 nan 8.250 nan 0.000 0.469 212 K N 0.868 121.182 120.400 -0.142 0.000 2.057 212 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 212 K C 0.240 176.768 176.600 -0.120 0.000 1.049 212 K CA 1.250 57.472 56.287 -0.108 0.000 0.931 212 K CB 0.170 32.623 32.500 -0.077 0.000 0.714 212 K HN 0.406 nan 8.250 nan 0.000 0.440 213 S N 1.222 116.838 115.700 -0.141 0.000 2.496 213 S HA 0.331 4.800 4.470 -0.001 0.000 0.221 213 S C -2.858 171.621 174.600 -0.201 0.000 1.260 213 S CA -1.709 56.412 58.200 -0.133 0.000 1.181 213 S CB 1.308 64.469 63.200 -0.064 0.000 1.136 213 S HN 0.041 nan 8.310 nan 0.000 0.467 214 P HA 0.279 nan 4.420 nan 0.000 0.275 214 P C -0.687 176.323 177.300 -0.483 0.000 1.227 214 P CA -0.558 62.097 63.100 -0.742 0.000 0.781 214 P CB 0.795 31.398 31.700 -1.827 0.000 0.906 215 M N 2.103 121.496 119.600 -0.345 0.000 2.446 215 M HA 0.676 5.155 4.480 -0.001 0.000 0.294 215 M C -1.137 175.155 176.300 -0.014 0.000 1.158 215 M CA -0.325 54.864 55.300 -0.186 0.000 0.899 215 M CB 2.476 34.999 32.600 -0.127 0.000 1.687 215 M HN 0.602 nan 8.290 nan 0.000 0.455 216 G N 3.323 112.214 108.800 0.151 0.000 2.690 216 G HA2 0.829 4.788 3.960 -0.001 0.000 0.291 216 G HA3 0.829 4.788 3.960 -0.001 0.000 0.291 216 G C -2.022 172.989 174.900 0.184 0.000 1.403 216 G CA -0.632 44.574 45.100 0.178 0.000 0.864 216 G HN 0.829 nan 8.290 nan 0.000 0.480 217 F N -0.789 119.131 119.950 -0.050 0.000 2.713 217 F HA 0.817 5.343 4.527 -0.001 0.000 0.311 217 F C -0.288 175.490 175.800 -0.037 0.000 1.141 217 F CA -1.365 56.596 58.000 -0.064 0.000 0.939 217 F CB 1.420 40.361 39.000 -0.099 0.000 1.325 217 F HN 0.689 nan 8.300 nan 0.000 0.453 218 S N 0.760 116.541 115.700 0.134 0.000 2.509 218 S HA 0.637 5.106 4.470 -0.001 0.000 0.297 218 S C -1.583 173.210 174.600 0.322 0.000 1.118 218 S CA -0.565 57.695 58.200 0.100 0.000 1.074 218 S CB 1.522 64.755 63.200 0.055 0.000 1.038 218 S HN 0.891 nan 8.310 nan 0.000 0.498 219 Y N 1.711 122.128 120.300 0.196 0.000 2.328 219 Y HA 0.446 4.995 4.550 -0.002 0.000 0.336 219 Y C -0.868 175.156 175.900 0.208 0.000 0.960 219 Y CA -0.658 57.614 58.100 0.288 0.000 1.134 219 Y CB 1.361 40.102 38.460 0.468 0.000 1.166 219 Y HN 0.867 nan 8.280 nan 0.000 0.464 220 D N 4.733 124.949 120.400 -0.306 0.000 2.443 220 D HA 0.201 4.840 4.640 -0.001 0.000 0.221 220 D C -0.805 175.325 176.300 -0.284 0.000 1.097 220 D CA -0.161 53.736 54.000 -0.171 0.000 0.865 220 D CB 0.878 41.615 40.800 -0.106 0.000 1.034 220 D HN 0.456 nan 8.370 nan 0.000 0.511 221 T N 3.874 118.432 114.554 0.007 0.000 2.851 221 T HA 0.103 4.452 4.350 -0.001 0.000 0.298 221 T C 0.398 175.182 174.700 0.140 0.000 0.977 221 T CA -0.479 61.721 62.100 0.166 0.000 1.126 221 T CB 0.745 69.947 68.868 0.556 0.000 0.916 221 T HN 0.272 nan 8.240 nan 0.000 0.529 222 R N 2.613 123.158 120.500 0.075 0.000 2.351 222 R HA 0.064 4.403 4.340 -0.001 0.000 0.318 222 R C 0.179 176.586 176.300 0.179 0.000 1.055 222 R CA -0.136 56.003 56.100 0.065 0.000 0.968 222 R CB -0.778 29.494 30.300 -0.046 0.000 0.974 222 R HN 0.957 nan 8.270 nan 0.000 0.439 223 C N 6.681 126.120 119.300 0.232 0.000 3.112 223 C HA -0.198 4.261 4.460 -0.001 0.000 0.265 223 C C 1.377 176.587 174.990 0.367 0.000 1.283 223 C CA 0.197 59.408 59.018 0.322 0.000 2.378 223 C CB -2.421 25.569 27.740 0.416 0.000 1.500 223 C HN 1.013 nan 8.230 nan 0.000 0.483 224 F N 1.903 121.979 119.950 0.210 0.000 2.091 224 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 224 F C 1.825 177.737 175.800 0.186 0.000 1.103 224 F CA 2.523 60.643 58.000 0.201 0.000 1.228 224 F CB -0.104 39.000 39.000 0.174 0.000 0.984 224 F HN 0.577 nan 8.300 nan 0.000 0.477 225 D N -0.409 120.222 120.400 0.385 0.000 2.158 225 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 225 D C 2.429 178.780 176.300 0.086 0.000 0.995 225 D CA 1.699 55.850 54.000 0.251 0.000 0.846 225 D CB -0.507 40.449 40.800 0.260 0.000 0.941 225 D HN 0.250 nan 8.370 nan 0.000 0.456 226 S N -0.614 115.146 115.700 0.100 0.000 2.453 226 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 226 S C 2.009 176.525 174.600 -0.140 0.000 1.005 226 S CA 1.291 59.435 58.200 -0.092 0.000 0.949 226 S CB -0.172 62.916 63.200 -0.186 0.000 0.774 226 S HN 0.526 nan 8.310 nan 0.000 0.510 227 T N -0.486 114.070 114.554 0.003 0.000 3.055 227 T HA 0.124 4.474 4.350 -0.001 0.000 0.265 227 T C 0.609 175.219 174.700 -0.151 0.000 1.111 227 T CA 0.060 62.153 62.100 -0.012 0.000 1.118 227 T CB -0.378 68.451 68.868 -0.066 0.000 0.909 227 T HN 0.035 nan 8.240 nan 0.000 0.501 228 V N 4.027 123.821 119.914 -0.200 0.000 2.470 228 V HA 0.324 4.443 4.120 -0.001 0.000 0.276 228 V C 1.137 177.170 176.094 -0.100 0.000 1.040 228 V CA -0.349 61.861 62.300 -0.149 0.000 1.008 228 V CB 0.243 32.021 31.823 -0.076 0.000 0.990 228 V HN 0.712 nan 8.190 nan 0.000 0.477 229 T N 1.090 115.598 114.554 -0.077 0.000 2.881 229 T HA 0.334 4.683 4.350 -0.001 0.000 0.278 229 T C 0.969 175.640 174.700 -0.047 0.000 0.982 229 T CA -0.586 61.473 62.100 -0.068 0.000 0.989 229 T CB 1.281 70.113 68.868 -0.060 0.000 1.058 229 T HN 0.635 nan 8.240 nan 0.000 0.529 230 E N 0.458 120.631 120.200 -0.045 0.000 2.118 230 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 230 E C 2.419 179.009 176.600 -0.016 0.000 0.992 230 E CA 1.539 57.925 56.400 -0.023 0.000 0.804 230 E CB -0.170 29.516 29.700 -0.022 0.000 0.741 230 E HN 0.812 nan 8.360 nan 0.000 0.458 231 S N 1.067 116.750 115.700 -0.028 0.000 2.383 231 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 231 S C 1.501 176.092 174.600 -0.015 0.000 1.026 231 S CA 1.136 59.321 58.200 -0.026 0.000 0.981 231 S CB -0.168 63.006 63.200 -0.043 0.000 0.818 231 S HN 0.086 nan 8.310 nan 0.000 0.472 232 D N 2.021 122.411 120.400 -0.017 0.000 2.123 232 D HA -0.036 4.603 4.640 -0.001 0.000 0.196 232 D C 1.856 178.159 176.300 0.005 0.000 0.992 232 D CA 1.285 55.290 54.000 0.009 0.000 0.833 232 D CB -0.381 40.423 40.800 0.006 0.000 0.954 232 D HN 0.488 nan 8.370 nan 0.000 0.455 233 I N 0.346 120.918 120.570 0.004 0.000 2.353 233 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 233 I C 2.426 178.544 176.117 0.001 0.000 1.119 233 I CA 0.684 61.993 61.300 0.016 0.000 1.417 233 I CB -0.048 37.983 38.000 0.053 0.000 1.078 233 I HN -0.122 nan 8.210 nan 0.000 0.421 234 R N 0.044 120.545 120.500 0.001 0.000 2.115 234 R HA -0.087 4.252 4.340 -0.001 0.000 0.230 234 R C 2.272 178.547 176.300 -0.042 0.000 1.111 234 R CA 1.607 57.703 56.100 -0.008 0.000 0.976 234 R CB -0.535 29.765 30.300 -0.001 0.000 0.870 234 R HN 0.296 nan 8.270 nan 0.000 0.445 235 T N 1.280 115.811 114.554 -0.037 0.000 2.746 235 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 235 T C 1.721 176.334 174.700 -0.145 0.000 1.039 235 T CA 1.744 63.816 62.100 -0.048 0.000 1.142 235 T CB -0.135 68.746 68.868 0.021 0.000 0.866 235 T HN 0.532 nan 8.240 nan 0.000 0.444 236 E N 1.202 121.279 120.200 -0.205 0.000 2.085 236 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 236 E C 2.207 178.278 176.600 -0.882 0.000 0.994 236 E CA 1.268 57.377 56.400 -0.484 0.000 0.801 236 E CB -0.253 29.227 29.700 -0.367 0.000 0.743 236 E HN 0.370 nan 8.360 nan 0.000 0.453 237 E N 0.930 120.856 120.200 -0.457 0.000 2.077 237 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 237 E C 2.043 178.558 176.600 -0.142 0.000 0.989 237 E CA 1.351 57.615 56.400 -0.226 0.000 0.800 237 E CB -0.198 29.508 29.700 0.011 0.000 0.746 237 E HN 0.405 nan 8.360 nan 0.000 0.452 238 A N 1.004 123.749 122.820 -0.125 0.000 1.933 238 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 238 A C 2.335 179.879 177.584 -0.067 0.000 1.175 238 A CA 1.252 53.252 52.037 -0.063 0.000 0.628 238 A CB -0.581 18.392 19.000 -0.046 0.000 0.814 238 A HN 0.293 nan 8.150 nan 0.000 0.444 239 I N -1.537 118.947 120.570 -0.143 0.000 2.226 239 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 239 I C 2.289 178.418 176.117 0.020 0.000 1.100 239 I CA 1.202 62.446 61.300 -0.095 0.000 1.374 239 I CB -0.496 37.417 38.000 -0.144 0.000 1.057 239 I HN 0.359 nan 8.210 nan 0.000 0.413 240 Y N 1.008 121.312 120.300 0.007 0.000 2.207 240 Y HA -0.227 4.323 4.550 -0.001 0.000 0.287 240 Y C 2.605 178.514 175.900 0.015 0.000 1.156 240 Y CA 0.745 58.851 58.100 0.011 0.000 1.182 240 Y CB -1.035 37.445 38.460 0.033 0.000 0.979 240 Y HN 0.274 nan 8.280 nan 0.000 0.521 241 Q N -1.414 118.481 119.800 0.158 0.000 2.472 241 Q HA -0.073 4.267 4.340 -0.001 0.000 0.208 241 Q C 2.221 178.258 176.000 0.062 0.000 0.958 241 Q CA 0.694 56.556 55.803 0.098 0.000 0.932 241 Q CB -0.592 28.187 28.738 0.068 0.000 1.007 241 Q HN 0.511 nan 8.270 nan 0.000 0.508 242 C N 0.240 119.571 119.300 0.053 0.000 2.448 242 C HA -0.021 4.438 4.460 -0.001 0.000 0.280 242 C C 1.585 176.595 174.990 0.033 0.000 1.398 242 C CA -0.634 58.404 59.018 0.032 0.000 1.774 242 C CB -0.693 27.058 27.740 0.018 0.000 1.888 242 C HN 0.408 nan 8.230 nan 0.000 0.519 243 C N 1.679 121.008 119.300 0.048 0.000 2.700 243 C HA 0.171 4.630 4.460 -0.001 0.000 0.397 243 C C 0.513 175.522 174.990 0.032 0.000 1.301 243 C CA -0.253 58.786 59.018 0.036 0.000 2.219 243 C CB -0.266 27.499 27.740 0.041 0.000 2.699 243 C HN 0.506 nan 8.230 nan 0.000 0.669 244 D N 1.537 121.951 120.400 0.023 0.000 2.338 244 D HA 0.430 5.069 4.640 -0.001 0.000 0.255 244 D C -0.533 175.783 176.300 0.027 0.000 1.237 244 D CA 0.410 54.423 54.000 0.022 0.000 0.883 244 D CB -0.008 40.802 40.800 0.016 0.000 1.087 244 D HN 0.369 nan 8.370 nan 0.000 0.485 245 L N 2.310 123.553 121.223 0.035 0.000 2.301 245 L HA 0.400 4.739 4.340 -0.001 0.000 0.264 245 L C 0.504 177.400 176.870 0.045 0.000 1.016 245 L CA -1.236 53.630 54.840 0.043 0.000 0.821 245 L CB 1.756 43.848 42.059 0.056 0.000 1.346 245 L HN 0.330 nan 8.230 nan 0.000 0.429 246 D N 1.204 121.637 120.400 0.055 0.000 2.382 246 D HA 0.076 4.716 4.640 -0.001 0.000 0.245 246 D C -1.840 174.498 176.300 0.064 0.000 1.120 246 D CA -1.278 52.758 54.000 0.059 0.000 0.890 246 D CB 2.118 42.961 40.800 0.072 0.000 1.201 246 D HN 0.215 nan 8.370 nan 0.000 0.433 247 P HA -0.179 nan 4.420 nan 0.000 0.216 247 P C 1.154 178.488 177.300 0.056 0.000 1.154 247 P CA 1.510 64.637 63.100 0.046 0.000 0.865 247 P CB 0.204 31.926 31.700 0.037 0.000 0.789 248 Q N -1.109 118.747 119.800 0.093 0.000 2.119 248 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 248 Q C 2.231 178.312 176.000 0.135 0.000 0.972 248 Q CA 1.458 57.336 55.803 0.125 0.000 0.847 248 Q CB -0.620 28.277 28.738 0.265 0.000 0.903 248 Q HN 0.182 nan 8.270 nan 0.000 0.433 249 A N 1.393 124.317 122.820 0.175 0.000 1.908 249 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 249 A C 1.988 179.624 177.584 0.087 0.000 1.181 249 A CA 1.292 53.432 52.037 0.170 0.000 0.627 249 A CB -0.390 18.699 19.000 0.148 0.000 0.818 249 A HN 0.227 nan 8.150 nan 0.000 0.445 250 R N -0.706 119.832 120.500 0.063 0.000 2.096 250 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 250 R C 2.040 178.347 176.300 0.012 0.000 1.127 250 R CA 1.452 57.580 56.100 0.046 0.000 0.968 250 R CB -0.587 29.736 30.300 0.039 0.000 0.861 250 R HN 0.423 nan 8.270 nan 0.000 0.440 251 V N 1.053 120.953 119.914 -0.024 0.000 2.270 251 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 251 V C 2.504 178.519 176.094 -0.131 0.000 1.043 251 V CA 1.953 64.207 62.300 -0.077 0.000 1.014 251 V CB -0.750 31.010 31.823 -0.105 0.000 0.645 251 V HN 0.378 nan 8.190 nan 0.000 0.447 252 A N -0.118 122.582 122.820 -0.200 0.000 1.908 252 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 252 A C 2.181 179.703 177.584 -0.103 0.000 1.181 252 A CA 1.986 53.850 52.037 -0.289 0.000 0.627 252 A CB -0.596 18.108 19.000 -0.493 0.000 0.818 252 A HN 0.519 nan 8.150 nan 0.000 0.445 253 I N -0.772 119.800 120.570 0.004 0.000 2.315 253 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 253 I C 2.497 178.666 176.117 0.087 0.000 1.117 253 I CA 1.781 63.139 61.300 0.096 0.000 1.404 253 I CB -0.139 37.952 38.000 0.151 0.000 1.071 253 I HN 0.283 nan 8.210 nan 0.000 0.419 254 K N 1.088 121.510 120.400 0.037 0.000 2.057 254 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 254 K C 2.128 178.713 176.600 -0.024 0.000 1.050 254 K CA 1.806 58.106 56.287 0.022 0.000 0.935 254 K CB -0.310 32.192 32.500 0.003 0.000 0.715 254 K HN 0.079 nan 8.250 nan 0.000 0.439 255 S N 0.684 116.340 115.700 -0.074 0.000 2.356 255 S HA -0.075 4.394 4.470 -0.001 0.000 0.223 255 S C 1.810 176.324 174.600 -0.144 0.000 1.032 255 S CA 1.443 59.576 58.200 -0.111 0.000 1.005 255 S CB -0.362 62.745 63.200 -0.156 0.000 0.867 255 S HN 0.261 nan 8.310 nan 0.000 0.449 256 L N 0.947 122.061 121.223 -0.182 0.000 2.083 256 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 256 L C 2.680 179.271 176.870 -0.464 0.000 1.083 256 L CA 1.157 55.771 54.840 -0.377 0.000 0.752 256 L CB -1.048 40.762 42.059 -0.416 0.000 0.899 256 L HN 0.309 nan 8.230 nan 0.000 0.433 257 T N -1.038 113.442 114.554 -0.124 0.000 2.674 257 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 257 T C 1.803 176.506 174.700 0.005 0.000 1.039 257 T CA 1.180 63.323 62.100 0.073 0.000 1.150 257 T CB -0.080 68.894 68.868 0.177 0.000 0.864 257 T HN 0.259 nan 8.240 nan 0.000 0.427 258 E N 0.903 121.089 120.200 -0.023 0.000 2.152 258 E HA 0.021 4.370 4.350 -0.001 0.000 0.192 258 E C 2.294 178.875 176.600 -0.031 0.000 0.983 258 E CA 0.802 57.193 56.400 -0.015 0.000 0.818 258 E CB -0.067 29.623 29.700 -0.017 0.000 0.758 258 E HN 0.447 nan 8.360 nan 0.000 0.467 259 R N -0.649 119.806 120.500 -0.076 0.000 2.237 259 R HA 0.131 4.470 4.340 -0.001 0.000 0.195 259 R C 1.752 177.994 176.300 -0.097 0.000 0.956 259 R CA 0.247 56.301 56.100 -0.075 0.000 1.029 259 R CB 0.358 30.604 30.300 -0.090 0.000 0.972 259 R HN 0.030 nan 8.270 nan 0.000 0.493 260 L N -2.287 118.840 121.223 -0.160 0.000 2.678 260 L HA 0.197 4.536 4.340 -0.001 0.000 0.187 260 L C 1.193 178.047 176.870 -0.026 0.000 1.073 260 L CA 0.702 55.447 54.840 -0.160 0.000 0.883 260 L CB -0.210 41.671 42.059 -0.296 0.000 1.501 260 L HN -0.141 nan 8.230 nan 0.000 0.488 261 Y N 0.690 121.011 120.300 0.034 0.000 2.242 261 Y HA -0.045 4.503 4.550 -0.002 0.000 0.291 261 Y C 2.614 178.523 175.900 0.015 0.000 1.137 261 Y CA 1.567 59.694 58.100 0.045 0.000 1.181 261 Y CB -1.306 37.205 38.460 0.084 0.000 0.989 261 Y HN 0.203 nan 8.280 nan 0.000 0.527 262 V N -2.603 117.398 119.914 0.145 0.000 2.970 262 V HA 0.410 4.530 4.120 -0.001 0.000 0.260 262 V C 0.995 177.101 176.094 0.021 0.000 1.100 262 V CA 0.973 63.315 62.300 0.070 0.000 1.122 262 V CB -0.942 30.911 31.823 0.050 0.000 0.721 262 V HN 0.408 nan 8.190 nan 0.000 0.483 263 G N -2.278 106.519 108.800 -0.006 0.000 2.359 263 G HA2 0.587 4.546 3.960 -0.001 0.000 0.293 263 G HA3 0.587 4.546 3.960 -0.001 0.000 0.293 263 G C -0.471 174.301 174.900 -0.214 0.000 1.300 263 G CA -0.074 44.965 45.100 -0.101 0.000 0.888 263 G HN 1.662 nan 8.290 nan 0.000 0.541 264 G N -1.010 107.405 108.800 -0.643 0.000 2.337 264 G HA2 0.684 4.643 3.960 -0.001 0.000 0.298 264 G HA3 0.684 4.643 3.960 -0.001 0.000 0.298 264 G C -3.478 170.735 174.900 -1.144 0.000 1.335 264 G CA 0.190 44.795 45.100 -0.824 0.000 0.875 264 G HN 0.860 nan 8.290 nan 0.000 0.579 265 P HA 0.477 nan 4.420 nan 0.000 0.274 265 P C -0.523 176.664 177.300 -0.189 0.000 1.231 265 P CA -0.185 62.737 63.100 -0.297 0.000 0.790 265 P CB 1.103 32.788 31.700 -0.025 0.000 0.951 266 L N 2.125 123.292 121.223 -0.093 0.000 2.305 266 L HA 0.431 4.770 4.340 -0.001 0.000 0.284 266 L C 0.384 177.257 176.870 0.005 0.000 1.013 266 L CA -0.199 54.622 54.840 -0.032 0.000 0.819 266 L CB 1.563 43.646 42.059 0.040 0.000 1.227 266 L HN 0.260 nan 8.230 nan 0.000 0.417 267 T N 1.565 116.101 114.554 -0.030 0.000 2.807 267 T HA 0.328 4.678 4.350 -0.001 0.000 0.279 267 T C -0.141 174.539 174.700 -0.033 0.000 0.993 267 T CA -0.816 61.270 62.100 -0.023 0.000 0.970 267 T CB 1.438 70.280 68.868 -0.042 0.000 0.950 267 T HN 0.635 nan 8.240 nan 0.000 0.441 268 N N 0.785 119.482 118.700 -0.006 0.000 2.364 268 N HA 0.118 4.857 4.740 -0.001 0.000 0.264 268 N C 1.437 176.934 175.510 -0.021 0.000 1.263 268 N CA -0.302 52.743 53.050 -0.008 0.000 0.959 268 N CB 0.183 38.676 38.487 0.010 0.000 1.204 268 N HN 0.449 nan 8.380 nan 0.000 0.550 269 S N -1.061 114.635 115.700 -0.008 0.000 2.469 269 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 269 S C 0.931 175.523 174.600 -0.013 0.000 0.998 269 S CA 0.637 58.834 58.200 -0.006 0.000 0.957 269 S CB -0.454 62.756 63.200 0.017 0.000 0.764 269 S HN 0.626 nan 8.310 nan 0.000 0.514 270 K N 0.658 121.052 120.400 -0.009 0.000 2.444 270 K HA 0.250 4.569 4.320 -0.001 0.000 0.193 270 K C 1.267 177.858 176.600 -0.016 0.000 1.024 270 K CA 0.376 56.657 56.287 -0.010 0.000 1.077 270 K CB -0.165 32.333 32.500 -0.003 0.000 0.833 270 K HN 0.555 nan 8.250 nan 0.000 0.517 271 G N 2.044 110.831 108.800 -0.022 0.000 2.159 271 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.256 271 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.256 271 G C -0.338 174.558 174.900 -0.007 0.000 0.977 271 G CA 0.017 45.103 45.100 -0.024 0.000 0.652 271 G HN 0.408 nan 8.290 nan 0.000 0.531 272 E N 0.248 120.449 120.200 0.003 0.000 2.343 272 E HA 0.268 4.617 4.350 -0.001 0.000 0.269 272 E C 0.363 176.980 176.600 0.029 0.000 1.047 272 E CA -0.604 55.806 56.400 0.017 0.000 0.874 272 E CB 0.773 30.486 29.700 0.021 0.000 1.033 272 E HN 0.347 nan 8.360 nan 0.000 0.409 273 N N 2.193 120.918 118.700 0.041 0.000 2.405 273 N HA -0.007 4.732 4.740 -0.001 0.000 0.260 273 N C -0.064 175.501 175.510 0.092 0.000 1.152 273 N CA -0.448 52.638 53.050 0.060 0.000 0.948 273 N CB 0.449 38.973 38.487 0.061 0.000 1.111 273 N HN 0.429 nan 8.380 nan 0.000 0.485 274 C N 2.961 122.333 119.300 0.120 0.000 2.590 274 C HA 0.382 4.841 4.460 -0.001 0.000 0.272 274 C C 1.264 176.436 174.990 0.304 0.000 1.338 274 C CA 0.555 59.701 59.018 0.213 0.000 1.746 274 C CB -1.071 26.816 27.740 0.245 0.000 2.020 274 C HN 0.971 nan 8.230 nan 0.000 0.531 275 G N -1.589 107.312 108.800 0.168 0.000 2.373 275 G HA2 0.276 4.236 3.960 -0.001 0.000 0.250 275 G HA3 0.276 4.236 3.960 -0.001 0.000 0.250 275 G C -2.082 172.840 174.900 0.036 0.000 1.304 275 G CA -0.419 44.726 45.100 0.075 0.000 0.948 275 G HN 0.057 nan 8.290 nan 0.000 0.474 276 Y N 0.540 120.714 120.300 -0.211 0.000 2.470 276 Y HA 0.743 5.292 4.550 -0.001 0.000 0.341 276 Y C -0.067 175.704 175.900 -0.215 0.000 1.021 276 Y CA -0.845 57.158 58.100 -0.160 0.000 1.025 276 Y CB 1.995 40.377 38.460 -0.130 0.000 1.266 276 Y HN 0.711 nan 8.280 nan 0.000 0.448 277 R N 4.841 125.115 120.500 -0.377 0.000 2.460 277 R HA 0.557 4.896 4.340 -0.001 0.000 0.303 277 R C -0.726 175.405 176.300 -0.282 0.000 0.968 277 R CA -0.586 55.284 56.100 -0.384 0.000 0.889 277 R CB 0.926 31.060 30.300 -0.277 0.000 1.123 277 R HN 0.903 nan 8.270 nan 0.000 0.455 278 R N 3.431 123.729 120.500 -0.336 0.000 2.668 278 R HA 0.215 4.554 4.340 -0.001 0.000 0.435 278 R C -0.593 175.563 176.300 -0.239 0.000 1.059 278 R CA -0.305 55.687 56.100 -0.180 0.000 1.073 278 R CB 0.444 30.685 30.300 -0.099 0.000 1.401 278 R HN 0.785 nan 8.270 nan 0.000 0.590 279 C N -1.934 117.179 119.300 -0.312 0.000 3.321 279 C HA 0.613 5.072 4.460 -0.001 0.000 0.363 279 C C -0.234 174.682 174.990 -0.123 0.000 1.705 279 C CA -1.481 57.394 59.018 -0.239 0.000 1.298 279 C CB 1.162 28.694 27.740 -0.346 0.000 2.086 279 C HN 0.354 nan 8.230 nan 0.000 0.438 280 R N 1.256 121.731 120.500 -0.040 0.000 2.522 280 R HA 0.483 4.822 4.340 -0.001 0.000 0.284 280 R C 0.089 176.441 176.300 0.086 0.000 1.032 280 R CA 0.913 57.045 56.100 0.052 0.000 1.049 280 R CB -0.100 30.268 30.300 0.114 0.000 0.956 280 R HN 1.193 nan 8.270 nan 0.000 0.422 281 A N 3.609 126.499 122.820 0.115 0.000 2.409 281 A HA 0.221 4.541 4.320 -0.001 0.000 0.262 281 A C 0.934 178.621 177.584 0.171 0.000 1.113 281 A CA 0.085 52.215 52.037 0.154 0.000 0.790 281 A CB 0.371 19.476 19.000 0.175 0.000 1.046 281 A HN 1.008 nan 8.150 nan 0.000 0.496 282 S N 2.077 117.892 115.700 0.192 0.000 2.489 282 S HA 0.086 4.555 4.470 -0.001 0.000 0.228 282 S C 1.043 175.746 174.600 0.171 0.000 0.995 282 S CA 0.698 59.008 58.200 0.182 0.000 0.934 282 S CB 0.105 63.420 63.200 0.191 0.000 0.771 282 S HN 1.276 nan 8.310 nan 0.000 0.522 283 G N 1.906 110.829 108.800 0.206 0.000 4.912 283 G HA2 0.533 4.492 3.960 -0.001 0.000 0.307 283 G HA3 0.533 4.492 3.960 -0.001 0.000 0.307 283 G C -0.278 174.757 174.900 0.225 0.000 1.381 283 G CA -0.195 45.032 45.100 0.212 0.000 1.057 283 G HN 0.550 nan 8.290 nan 0.000 0.593 284 V N -2.094 117.934 119.914 0.190 0.000 3.074 284 V HA 0.599 4.719 4.120 -0.001 0.000 0.314 284 V C 1.310 177.489 176.094 0.142 0.000 1.117 284 V CA -0.953 61.476 62.300 0.215 0.000 1.014 284 V CB 1.706 33.723 31.823 0.322 0.000 1.057 284 V HN 0.103 nan 8.190 nan 0.000 0.438 285 L N 2.251 123.575 121.223 0.170 0.000 2.127 285 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 285 L C 2.266 179.161 176.870 0.041 0.000 1.089 285 L CA 3.101 58.023 54.840 0.137 0.000 0.757 285 L CB -0.686 41.485 42.059 0.186 0.000 0.899 285 L HN 1.096 nan 8.230 nan 0.000 0.434 286 T N -5.971 108.522 114.554 -0.100 0.000 3.129 286 T HA 0.015 4.364 4.350 -0.001 0.000 0.251 286 T C 1.540 176.185 174.700 -0.091 0.000 1.117 286 T CA 0.685 62.677 62.100 -0.181 0.000 1.034 286 T CB -0.674 67.916 68.868 -0.464 0.000 0.968 286 T HN 0.271 nan 8.240 nan 0.000 0.526 287 T N 1.905 116.441 114.554 -0.030 0.000 2.684 287 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 287 T C 2.208 176.935 174.700 0.045 0.000 1.036 287 T CA 1.718 63.838 62.100 0.033 0.000 1.148 287 T CB -0.573 68.338 68.868 0.073 0.000 0.863 287 T HN 0.538 nan 8.240 nan 0.000 0.436 288 S N -0.189 115.515 115.700 0.008 0.000 2.345 288 S HA -0.140 4.329 4.470 -0.001 0.000 0.220 288 S C 2.454 177.082 174.600 0.047 0.000 1.031 288 S CA 1.310 59.508 58.200 -0.004 0.000 0.996 288 S CB -0.953 62.152 63.200 -0.158 0.000 0.882 288 S HN 0.667 nan 8.310 nan 0.000 0.445 289 C N 1.356 120.658 119.300 0.003 0.000 2.413 289 C HA 0.048 4.507 4.460 -0.001 0.000 0.277 289 C C 2.843 177.890 174.990 0.095 0.000 1.228 289 C CA 1.279 60.317 59.018 0.033 0.000 1.731 289 C CB -1.811 25.915 27.740 -0.024 0.000 2.042 289 C HN 0.713 nan 8.230 nan 0.000 0.468 290 G N 0.391 109.252 108.800 0.102 0.000 2.421 290 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 290 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 290 G C 1.520 176.518 174.900 0.164 0.000 1.171 290 G CA 1.128 46.300 45.100 0.120 0.000 0.775 290 G HN 0.604 nan 8.290 nan 0.000 0.543 291 N N 0.372 119.176 118.700 0.174 0.000 2.120 291 N HA -0.076 4.663 4.740 -0.001 0.000 0.188 291 N C 2.415 178.001 175.510 0.127 0.000 1.024 291 N CA 1.632 54.814 53.050 0.219 0.000 0.852 291 N CB -0.711 37.837 38.487 0.100 0.000 1.003 291 N HN 0.256 nan 8.380 nan 0.000 0.424 292 T N 1.635 116.263 114.554 0.123 0.000 2.737 292 T HA 0.011 4.361 4.350 -0.001 0.000 0.265 292 T C 2.148 176.946 174.700 0.164 0.000 1.038 292 T CA 0.613 62.796 62.100 0.138 0.000 1.144 292 T CB -0.267 68.753 68.868 0.252 0.000 0.866 292 T HN 0.121 nan 8.240 nan 0.000 0.434 293 L N 0.671 121.977 121.223 0.138 0.000 2.017 293 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 293 L C 2.944 179.933 176.870 0.200 0.000 1.073 293 L CA 1.277 56.193 54.840 0.127 0.000 0.745 293 L CB -0.973 41.127 42.059 0.067 0.000 0.894 293 L HN 0.286 nan 8.230 nan 0.000 0.432 294 T N -1.461 113.226 114.554 0.222 0.000 2.777 294 T HA -0.224 4.125 4.350 -0.001 0.000 0.266 294 T C 2.009 176.917 174.700 0.348 0.000 1.040 294 T CA 1.398 63.659 62.100 0.269 0.000 1.141 294 T CB -0.455 68.592 68.868 0.299 0.000 0.868 294 T HN 0.459 nan 8.240 nan 0.000 0.444 295 C N 0.731 120.282 119.300 0.417 0.000 2.429 295 C HA -0.105 4.354 4.460 -0.001 0.000 0.277 295 C C 2.393 177.543 174.990 0.267 0.000 1.262 295 C CA 0.614 59.855 59.018 0.371 0.000 1.733 295 C CB -1.402 26.418 27.740 0.134 0.000 2.010 295 C HN 0.660 nan 8.230 nan 0.000 0.483 296 Y N 1.219 121.585 120.300 0.110 0.000 2.145 296 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 296 Y C 2.111 178.035 175.900 0.041 0.000 1.145 296 Y CA 2.219 60.361 58.100 0.069 0.000 1.148 296 Y CB -0.373 38.114 38.460 0.045 0.000 0.981 296 Y HN 0.335 nan 8.280 nan 0.000 0.507 297 I N 0.343 120.961 120.570 0.080 0.000 2.179 297 I HA -0.320 3.849 4.170 -0.001 0.000 0.242 297 I C 2.326 178.337 176.117 -0.177 0.000 1.088 297 I CA 1.719 62.934 61.300 -0.143 0.000 1.357 297 I CB -0.413 37.497 38.000 -0.149 0.000 1.051 297 I HN 0.180 nan 8.210 nan 0.000 0.409 298 K N 0.864 121.266 120.400 0.003 0.000 2.057 298 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 298 K C 2.274 178.922 176.600 0.079 0.000 1.049 298 K CA 1.547 57.879 56.287 0.075 0.000 0.931 298 K CB -0.291 32.343 32.500 0.223 0.000 0.714 298 K HN 0.309 nan 8.250 nan 0.000 0.440 299 A N 1.572 124.420 122.820 0.046 0.000 1.898 299 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 299 A C 2.126 179.732 177.584 0.037 0.000 1.181 299 A CA 1.433 53.516 52.037 0.076 0.000 0.620 299 A CB -0.447 18.662 19.000 0.181 0.000 0.819 299 A HN 0.225 nan 8.150 nan 0.000 0.442 300 R N -0.391 120.009 120.500 -0.167 0.000 2.081 300 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 300 R C 2.272 178.503 176.300 -0.115 0.000 1.131 300 R CA 1.426 57.392 56.100 -0.225 0.000 0.960 300 R CB -0.387 29.584 30.300 -0.549 0.000 0.856 300 R HN 0.431 nan 8.270 nan 0.000 0.436 301 A N 0.659 123.425 122.820 -0.090 0.000 1.902 301 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 301 A C 2.336 179.965 177.584 0.075 0.000 1.181 301 A CA 1.603 53.652 52.037 0.020 0.000 0.623 301 A CB -0.752 18.283 19.000 0.059 0.000 0.818 301 A HN 0.528 nan 8.150 nan 0.000 0.443 302 A N -1.154 121.717 122.820 0.085 0.000 1.969 302 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 302 A C 2.242 179.826 177.584 0.001 0.000 1.169 302 A CA 1.557 53.505 52.037 -0.148 0.000 0.635 302 A CB -1.194 17.364 19.000 -0.736 0.000 0.810 302 A HN 0.592 nan 8.150 nan 0.000 0.445 303 C N -0.846 118.568 119.300 0.189 0.000 2.425 303 C HA -0.083 4.376 4.460 -0.001 0.000 0.277 303 C C 2.880 177.898 174.990 0.046 0.000 1.280 303 C CA 1.094 60.264 59.018 0.253 0.000 1.744 303 C CB -1.281 26.564 27.740 0.175 0.000 1.989 303 C HN 0.615 nan 8.230 nan 0.000 0.491 304 R N 1.129 121.560 120.500 -0.115 0.000 2.066 304 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 304 R C 2.441 178.551 176.300 -0.316 0.000 1.131 304 R CA 1.559 57.465 56.100 -0.323 0.000 0.955 304 R CB -0.577 29.302 30.300 -0.701 0.000 0.851 304 R HN 0.514 nan 8.270 nan 0.000 0.432 305 A N 1.368 124.045 122.820 -0.238 0.000 1.940 305 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 305 A C 2.273 179.860 177.584 0.005 0.000 1.176 305 A CA 1.775 53.799 52.037 -0.022 0.000 0.631 305 A CB -0.517 18.495 19.000 0.019 0.000 0.814 305 A HN 0.410 nan 8.150 nan 0.000 0.446 306 A N -1.814 121.022 122.820 0.027 0.000 2.169 306 A HA 0.392 4.712 4.320 -0.001 0.000 0.212 306 A C 1.861 179.476 177.584 0.051 0.000 1.153 306 A CA 1.241 53.322 52.037 0.074 0.000 0.756 306 A CB -0.962 18.160 19.000 0.202 0.000 0.813 306 A HN 1.928 nan 8.150 nan 0.000 0.471 307 G N -0.758 108.059 108.800 0.028 0.000 2.198 307 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 307 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 307 G C 0.035 174.951 174.900 0.028 0.000 1.025 307 G CA 0.350 45.463 45.100 0.021 0.000 0.769 307 G HN 0.461 nan 8.290 nan 0.000 0.507 308 L N 0.144 121.393 121.223 0.044 0.000 2.416 308 L HA 0.319 4.658 4.340 -0.001 0.000 0.272 308 L C 0.563 177.448 176.870 0.024 0.000 1.161 308 L CA -0.329 54.540 54.840 0.048 0.000 0.845 308 L CB 0.758 42.870 42.059 0.088 0.000 1.119 308 L HN 0.151 nan 8.230 nan 0.000 0.464 309 Q N 2.346 122.155 119.800 0.014 0.000 2.290 309 Q HA 0.185 4.524 4.340 -0.001 0.000 0.259 309 Q C -0.687 175.306 176.000 -0.013 0.000 0.941 309 Q CA -0.579 55.224 55.803 -0.001 0.000 0.912 309 Q CB 1.522 30.257 28.738 -0.005 0.000 1.244 309 Q HN 0.483 nan 8.270 nan 0.000 0.441 310 D N 0.400 120.790 120.400 -0.015 0.000 2.705 310 D HA -0.153 4.487 4.640 -0.001 0.000 0.240 310 D C -0.777 175.504 176.300 -0.030 0.000 1.137 310 D CA 0.450 54.434 54.000 -0.026 0.000 0.677 310 D CB -1.462 39.314 40.800 -0.041 0.000 1.049 310 D HN 0.507 nan 8.370 nan 0.000 0.427 311 C N 0.370 119.662 119.300 -0.014 0.000 2.644 311 C HA 0.438 4.897 4.460 -0.001 0.000 0.417 311 C C 1.189 176.174 174.990 -0.008 0.000 1.304 311 C CA -0.103 58.906 59.018 -0.014 0.000 2.035 311 C CB 0.681 28.423 27.740 0.003 0.000 2.673 311 C HN 0.348 nan 8.230 nan 0.000 0.602 312 T N 5.212 119.757 114.554 -0.015 0.000 2.812 312 T HA 0.511 4.860 4.350 -0.001 0.000 0.282 312 T C -0.352 174.388 174.700 0.067 0.000 0.990 312 T CA -0.222 61.895 62.100 0.028 0.000 0.960 312 T CB 0.816 69.655 68.868 -0.047 0.000 0.948 312 T HN 0.529 nan 8.240 nan 0.000 0.438 313 M N 3.219 122.905 119.600 0.143 0.000 2.528 313 M HA 0.621 5.100 4.480 -0.001 0.000 0.321 313 M C -1.333 175.066 176.300 0.164 0.000 1.153 313 M CA -1.100 54.265 55.300 0.109 0.000 0.951 313 M CB 2.225 34.885 32.600 0.100 0.000 1.705 313 M HN 0.337 nan 8.290 nan 0.000 0.451 314 L N 2.964 124.210 121.223 0.039 0.000 2.404 314 L HA 0.648 4.987 4.340 -0.001 0.000 0.272 314 L C -1.496 175.295 176.870 -0.132 0.000 0.980 314 L CA -0.450 54.318 54.840 -0.120 0.000 0.836 314 L CB 1.845 43.773 42.059 -0.218 0.000 1.238 314 L HN 0.476 nan 8.230 nan 0.000 0.408 315 V N 3.790 123.611 119.914 -0.156 0.000 2.487 315 V HA 0.501 4.620 4.120 -0.001 0.000 0.298 315 V C -0.703 175.164 176.094 -0.378 0.000 1.028 315 V CA -0.506 61.707 62.300 -0.145 0.000 0.860 315 V CB 1.630 33.481 31.823 0.048 0.000 0.991 315 V HN 0.834 nan 8.190 nan 0.000 0.427 316 C N 4.743 123.779 119.300 -0.439 0.000 2.455 316 C HA 0.754 5.213 4.460 -0.001 0.000 0.321 316 C C 1.239 176.087 174.990 -0.236 0.000 1.102 316 C CA 0.158 58.720 59.018 -0.759 0.000 1.413 316 C CB -0.153 27.004 27.740 -0.971 0.000 1.952 316 C HN 1.390 nan 8.230 nan 0.000 0.428 317 G N 4.577 113.383 108.800 0.009 0.000 2.622 317 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.307 317 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.307 317 G C 0.801 175.543 174.900 -0.264 0.000 1.226 317 G CA 1.006 46.095 45.100 -0.017 0.000 0.997 317 G HN 0.777 nan 8.290 nan 0.000 0.551 318 D N 1.256 121.415 120.400 -0.401 0.000 2.349 318 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 318 D C 0.466 176.626 176.300 -0.234 0.000 1.029 318 D CA 0.922 54.514 54.000 -0.681 0.000 0.879 318 D CB -0.172 40.212 40.800 -0.692 0.000 0.906 318 D HN 0.452 nan 8.370 nan 0.000 0.528 319 D N 0.527 120.841 120.400 -0.142 0.000 2.277 319 D HA 0.295 4.934 4.640 -0.001 0.000 0.249 319 D C -1.025 175.240 176.300 -0.058 0.000 1.134 319 D CA -0.559 53.399 54.000 -0.069 0.000 0.863 319 D CB 1.147 41.895 40.800 -0.087 0.000 1.143 319 D HN 0.040 nan 8.370 nan 0.000 0.458 320 L N 4.909 126.143 121.223 0.017 0.000 2.439 320 L HA 0.391 4.730 4.340 -0.001 0.000 0.270 320 L C -1.652 175.200 176.870 -0.030 0.000 0.972 320 L CA -0.589 54.270 54.840 0.032 0.000 0.836 320 L CB 1.882 44.043 42.059 0.171 0.000 1.255 320 L HN 0.111 nan 8.230 nan 0.000 0.404 321 V N 5.431 125.281 119.914 -0.107 0.000 2.555 321 V HA 0.696 4.815 4.120 -0.001 0.000 0.302 321 V C -0.601 175.324 176.094 -0.282 0.000 1.038 321 V CA -0.671 61.511 62.300 -0.198 0.000 0.887 321 V CB 2.000 33.752 31.823 -0.117 0.000 0.991 321 V HN 0.521 nan 8.190 nan 0.000 0.434 322 V N 5.956 125.519 119.914 -0.585 0.000 2.588 322 V HA 0.578 4.697 4.120 -0.001 0.000 0.304 322 V C -0.491 175.362 176.094 -0.402 0.000 1.042 322 V CA -0.413 61.545 62.300 -0.571 0.000 0.877 322 V CB 1.960 33.186 31.823 -0.996 0.000 0.996 322 V HN 0.701 nan 8.190 nan 0.000 0.425 323 I N 4.873 125.350 120.570 -0.154 0.000 2.498 323 I HA 0.733 4.902 4.170 -0.001 0.000 0.290 323 I C -0.155 175.917 176.117 -0.075 0.000 1.032 323 I CA -0.352 60.921 61.300 -0.046 0.000 1.073 323 I CB 1.858 39.899 38.000 0.068 0.000 1.251 323 I HN 0.900 nan 8.210 nan 0.000 0.426 324 C N 2.388 121.638 119.300 -0.083 0.000 3.340 324 C HA 0.571 5.030 4.460 -0.001 0.000 0.333 324 C C -0.771 174.154 174.990 -0.108 0.000 1.464 324 C CA -0.882 58.093 59.018 -0.071 0.000 1.337 324 C CB 1.925 29.659 27.740 -0.009 0.000 1.740 324 C HN 0.637 nan 8.230 nan 0.000 0.450 325 E N 1.824 121.978 120.200 -0.076 0.000 2.194 325 E HA 0.292 4.642 4.350 -0.001 0.000 0.284 325 E C 0.052 176.634 176.600 -0.030 0.000 1.035 325 E CA 0.458 56.812 56.400 -0.076 0.000 0.836 325 E CB 1.737 31.401 29.700 -0.060 0.000 1.070 325 E HN 0.717 nan 8.360 nan 0.000 0.401 326 S N 1.943 117.635 115.700 -0.013 0.000 2.549 326 S HA 0.187 4.656 4.470 -0.001 0.000 0.286 326 S C 0.687 175.307 174.600 0.033 0.000 1.314 326 S CA 0.155 58.391 58.200 0.061 0.000 1.062 326 S CB 0.557 63.846 63.200 0.147 0.000 0.865 326 S HN 0.537 nan 8.310 nan 0.000 0.498 327 A N 3.661 126.508 122.820 0.045 0.000 2.387 327 A HA 0.634 4.953 4.320 -0.001 0.000 0.234 327 A C 0.978 178.575 177.584 0.021 0.000 1.253 327 A CA 0.331 52.382 52.037 0.024 0.000 0.894 327 A CB -0.888 18.126 19.000 0.022 0.000 0.963 327 A HN 1.856 nan 8.150 nan 0.000 0.508 328 G N -2.091 106.728 108.800 0.031 0.000 2.515 328 G HA2 0.048 4.007 3.960 -0.001 0.000 0.686 328 G HA3 0.048 4.007 3.960 -0.001 0.000 0.686 328 G C 0.385 175.306 174.900 0.034 0.000 1.274 328 G CA -0.466 44.637 45.100 0.005 0.000 0.874 328 G HN 0.504 nan 8.290 nan 0.000 0.631 329 V N 0.809 120.717 119.914 -0.010 0.000 2.261 329 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 329 V C 2.890 179.019 176.094 0.059 0.000 1.047 329 V CA 2.665 64.980 62.300 0.026 0.000 1.015 329 V CB -0.468 31.324 31.823 -0.051 0.000 0.642 329 V HN 0.717 nan 8.190 nan 0.000 0.446 330 Q N -0.245 119.570 119.800 0.025 0.000 2.123 330 Q HA -0.176 4.163 4.340 -0.001 0.000 0.199 330 Q C 2.226 178.242 176.000 0.026 0.000 0.966 330 Q CA 1.353 57.170 55.803 0.024 0.000 0.845 330 Q CB -0.267 28.478 28.738 0.011 0.000 0.907 330 Q HN 0.705 nan 8.270 nan 0.000 0.439 331 E N 0.880 121.096 120.200 0.026 0.000 2.077 331 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 331 E C 1.655 178.273 176.600 0.030 0.000 0.989 331 E CA 1.218 57.633 56.400 0.024 0.000 0.800 331 E CB -0.103 29.610 29.700 0.022 0.000 0.746 331 E HN 0.275 nan 8.360 nan 0.000 0.452 332 D N 0.113 120.546 120.400 0.056 0.000 2.117 332 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 332 D C 1.853 178.161 176.300 0.013 0.000 0.987 332 D CA 1.498 55.532 54.000 0.056 0.000 0.829 332 D CB -0.376 40.512 40.800 0.148 0.000 0.961 332 D HN 0.207 nan 8.370 nan 0.000 0.460 333 A N 0.953 123.793 122.820 0.033 0.000 1.902 333 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 333 A C 2.303 179.880 177.584 -0.013 0.000 1.181 333 A CA 2.217 54.258 52.037 0.006 0.000 0.623 333 A CB -0.713 18.304 19.000 0.027 0.000 0.818 333 A HN 0.235 nan 8.150 nan 0.000 0.443 334 A N 0.329 123.149 122.820 0.000 0.000 1.930 334 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 334 A C 2.512 180.093 177.584 -0.005 0.000 1.175 334 A CA 2.290 54.326 52.037 -0.001 0.000 0.627 334 A CB -0.961 18.042 19.000 0.006 0.000 0.815 334 A HN 1.002 nan 8.150 nan 0.000 0.443 335 S N -0.392 115.303 115.700 -0.008 0.000 2.382 335 S HA -0.117 4.352 4.470 -0.001 0.000 0.228 335 S C 1.754 176.337 174.600 -0.028 0.000 1.027 335 S CA 1.510 59.707 58.200 -0.005 0.000 0.991 335 S CB -0.560 62.641 63.200 0.002 0.000 0.823 335 S HN 0.240 nan 8.310 nan 0.000 0.469 336 L N 1.744 122.899 121.223 -0.112 0.000 2.046 336 L HA 0.087 4.427 4.340 -0.001 0.000 0.208 336 L C 2.931 179.782 176.870 -0.032 0.000 1.077 336 L CA 1.597 56.316 54.840 -0.202 0.000 0.747 336 L CB -0.656 41.205 42.059 -0.331 0.000 0.896 336 L HN 0.264 nan 8.230 nan 0.000 0.432 337 R N -0.927 119.563 120.500 -0.017 0.000 2.091 337 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 337 R C 2.262 178.574 176.300 0.021 0.000 1.136 337 R CA 1.436 57.543 56.100 0.012 0.000 0.959 337 R CB -0.657 29.643 30.300 0.002 0.000 0.856 337 R HN 0.412 nan 8.270 nan 0.000 0.437 338 A N 0.548 123.379 122.820 0.018 0.000 1.930 338 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 338 A C 1.956 179.539 177.584 -0.001 0.000 1.175 338 A CA 0.963 53.003 52.037 0.005 0.000 0.627 338 A CB -0.602 18.405 19.000 0.012 0.000 0.815 338 A HN 0.365 nan 8.150 nan 0.000 0.443 339 F N 1.393 121.280 119.950 -0.105 0.000 2.095 339 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 339 F C 2.508 178.216 175.800 -0.153 0.000 1.104 339 F CA 2.421 60.343 58.000 -0.129 0.000 1.232 339 F CB -0.550 38.357 39.000 -0.154 0.000 0.987 339 F HN 0.213 nan 8.300 nan 0.000 0.475 340 T N -0.084 114.532 114.554 0.105 0.000 2.746 340 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 340 T C 1.673 176.344 174.700 -0.048 0.000 1.039 340 T CA 1.803 63.972 62.100 0.115 0.000 1.142 340 T CB -0.360 68.647 68.868 0.230 0.000 0.866 340 T HN 0.373 nan 8.240 nan 0.000 0.444 341 E N 0.980 121.135 120.200 -0.075 0.000 2.110 341 E HA -0.034 4.315 4.350 -0.001 0.000 0.193 341 E C 2.483 178.938 176.600 -0.242 0.000 0.988 341 E CA 0.957 57.288 56.400 -0.115 0.000 0.804 341 E CB -0.204 29.448 29.700 -0.081 0.000 0.745 341 E HN 0.486 nan 8.360 nan 0.000 0.458 342 A N 1.082 123.689 122.820 -0.355 0.000 1.873 342 A HA -0.171 4.148 4.320 -0.001 0.000 0.215 342 A C 2.142 179.216 177.584 -0.851 0.000 1.186 342 A CA 1.175 52.831 52.037 -0.635 0.000 0.616 342 A CB -0.289 18.371 19.000 -0.566 0.000 0.823 342 A HN 0.104 nan 8.150 nan 0.000 0.442 343 M N -0.131 119.095 119.600 -0.624 0.000 2.108 343 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 343 M C 2.190 178.393 176.300 -0.161 0.000 1.066 343 M CA 2.077 57.148 55.300 -0.382 0.000 1.107 343 M CB -1.983 30.312 32.600 -0.509 0.000 1.356 343 M HN 0.455 nan 8.290 nan 0.000 0.406 344 T N 0.183 114.652 114.554 -0.140 0.000 2.708 344 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 344 T C 1.975 176.619 174.700 -0.093 0.000 1.037 344 T CA 1.170 63.235 62.100 -0.058 0.000 1.146 344 T CB -0.222 68.622 68.868 -0.039 0.000 0.865 344 T HN 0.376 nan 8.240 nan 0.000 0.435 345 R N 0.134 120.513 120.500 -0.202 0.000 2.105 345 R HA -0.097 4.243 4.340 -0.001 0.000 0.239 345 R C 1.820 178.091 176.300 -0.049 0.000 1.135 345 R CA 1.282 57.279 56.100 -0.172 0.000 0.967 345 R CB -0.375 29.762 30.300 -0.272 0.000 0.861 345 R HN 0.442 nan 8.270 nan 0.000 0.442 346 Y N 0.248 120.499 120.300 -0.081 0.000 2.553 346 Y HA 0.069 4.619 4.550 -0.001 0.000 0.303 346 Y C 0.838 176.691 175.900 -0.078 0.000 1.194 346 Y CA -0.256 57.785 58.100 -0.099 0.000 1.305 346 Y CB -0.461 37.962 38.460 -0.061 0.000 1.045 346 Y HN -0.026 nan 8.280 nan 0.000 0.514 347 S N 0.055 115.801 115.700 0.077 0.000 3.866 347 S HA -0.051 4.418 4.470 -0.001 0.000 0.427 347 S C -0.116 174.513 174.600 0.048 0.000 0.891 347 S CA 0.448 58.678 58.200 0.050 0.000 1.275 347 S CB -1.397 61.818 63.200 0.025 0.000 0.872 347 S HN 0.818 nan 8.310 nan 0.000 0.562 348 A N 2.417 125.286 122.820 0.082 0.000 3.399 348 A HA 0.569 4.888 4.320 -0.001 0.000 0.262 348 A C -2.430 175.292 177.584 0.230 0.000 1.145 348 A CA -0.526 51.595 52.037 0.140 0.000 0.916 348 A CB 0.947 20.063 19.000 0.194 0.000 1.360 348 A HN 0.443 nan 8.150 nan 0.000 0.628 349 P HA 0.407 nan 4.420 nan 0.000 0.274 349 P C -2.932 174.429 177.300 0.101 0.000 1.246 349 P CA -1.256 61.922 63.100 0.130 0.000 0.795 349 P CB 0.590 32.295 31.700 0.009 0.000 1.006 350 P HA 0.152 nan 4.420 nan 0.000 0.282 350 P C 0.629 177.860 177.300 -0.115 0.000 1.259 350 P CA -0.069 62.927 63.100 -0.174 0.000 0.826 350 P CB 0.979 32.556 31.700 -0.204 0.000 1.064 351 G N 1.445 110.169 108.800 -0.127 0.000 2.670 351 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.215 351 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.215 351 G C -0.116 174.738 174.900 -0.077 0.000 1.359 351 G CA 0.193 45.246 45.100 -0.077 0.000 0.897 351 G HN 0.478 nan 8.290 nan 0.000 0.552 352 D N 2.044 122.397 120.400 -0.078 0.000 2.308 352 D HA 0.341 4.980 4.640 -0.001 0.000 0.251 352 D C -2.302 173.953 176.300 -0.074 0.000 1.127 352 D CA -0.990 52.974 54.000 -0.059 0.000 0.876 352 D CB 1.331 42.106 40.800 -0.041 0.000 1.176 352 D HN -0.012 nan 8.370 nan 0.000 0.446 353 P HA 0.101 nan 4.420 nan 0.000 0.266 353 P C -2.339 174.956 177.300 -0.009 0.000 1.195 353 P CA -0.866 62.223 63.100 -0.018 0.000 0.768 353 P CB -0.218 31.481 31.700 -0.002 0.000 0.838 354 P HA 0.070 nan 4.420 nan 0.000 0.271 354 P C -0.765 176.519 177.300 -0.026 0.000 1.218 354 P CA 0.157 63.278 63.100 0.035 0.000 0.780 354 P CB 0.610 32.359 31.700 0.082 0.000 0.901 355 Q N 2.370 122.170 119.800 -0.000 0.000 2.340 355 Q HA 0.438 4.777 4.340 -0.001 0.000 0.268 355 Q C -2.436 173.553 176.000 -0.019 0.000 1.031 355 Q CA -2.315 53.481 55.803 -0.013 0.000 0.804 355 Q CB 1.508 30.254 28.738 0.013 0.000 1.286 355 Q HN 0.323 nan 8.270 nan 0.000 0.448 356 P HA 0.131 nan 4.420 nan 0.000 0.271 356 P C -0.512 176.661 177.300 -0.211 0.000 1.216 356 P CA -0.023 62.989 63.100 -0.145 0.000 0.771 356 P CB 0.863 32.468 31.700 -0.159 0.000 0.864 357 E N 2.124 122.168 120.200 -0.261 0.000 2.212 357 E HA 0.228 4.577 4.350 -0.001 0.000 0.268 357 E C -0.468 175.964 176.600 -0.281 0.000 0.902 357 E CA -0.431 55.865 56.400 -0.174 0.000 0.779 357 E CB 1.359 31.043 29.700 -0.026 0.000 1.172 357 E HN 0.461 nan 8.360 nan 0.000 0.409 358 Y N -0.050 120.398 120.300 0.248 0.000 2.584 358 Y HA 0.214 4.763 4.550 -0.001 0.000 0.254 358 Y C -0.125 176.036 175.900 0.435 0.000 1.177 358 Y CA -0.264 58.036 58.100 0.332 0.000 1.216 358 Y CB 1.142 39.704 38.460 0.169 0.000 1.172 358 Y HN 0.164 nan 8.280 nan 0.000 0.529 359 D N 0.219 120.807 120.400 0.314 0.000 2.896 359 D HA 0.112 4.752 4.640 -0.001 0.000 0.241 359 D C 0.512 176.536 176.300 -0.459 0.000 1.188 359 D CA -0.390 53.645 54.000 0.060 0.000 0.879 359 D CB 2.803 43.637 40.800 0.057 0.000 1.553 359 D HN 0.011 nan 8.370 nan 0.000 0.515 360 L N 2.576 123.144 121.223 -1.091 0.000 2.079 360 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 360 L C 1.757 178.281 176.870 -0.578 0.000 1.081 360 L CA 2.010 56.063 54.840 -1.311 0.000 0.752 360 L CB -0.380 40.802 42.059 -1.461 0.000 0.896 360 L HN 0.435 nan 8.230 nan 0.000 0.433 361 E N -0.988 118.991 120.200 -0.369 0.000 2.265 361 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 361 E C 1.688 178.196 176.600 -0.153 0.000 0.996 361 E CA 0.570 56.845 56.400 -0.209 0.000 0.832 361 E CB -0.095 29.527 29.700 -0.129 0.000 0.756 361 E HN 0.320 nan 8.360 nan 0.000 0.491 362 L N 0.450 121.580 121.223 -0.155 0.000 2.591 362 L HA 0.122 4.461 4.340 -0.001 0.000 0.228 362 L C 0.614 177.435 176.870 -0.082 0.000 1.133 362 L CA 0.558 55.346 54.840 -0.087 0.000 0.880 362 L CB -0.053 41.977 42.059 -0.047 0.000 1.033 362 L HN 0.011 nan 8.230 nan 0.000 0.450 363 I N -0.495 119.999 120.570 -0.127 0.000 2.342 363 I HA 0.150 4.320 4.170 -0.001 0.000 0.291 363 I C 0.117 176.192 176.117 -0.070 0.000 1.010 363 I CA 0.004 61.249 61.300 -0.092 0.000 1.308 363 I CB 1.072 38.996 38.000 -0.127 0.000 1.400 363 I HN -0.084 nan 8.210 nan 0.000 0.488 364 T N 4.612 119.146 114.554 -0.034 0.000 2.779 364 T HA 0.392 4.741 4.350 -0.001 0.000 0.280 364 T C -0.382 174.314 174.700 -0.008 0.000 0.987 364 T CA -0.522 61.569 62.100 -0.016 0.000 0.966 364 T CB 1.238 70.103 68.868 -0.005 0.000 0.933 364 T HN 0.572 nan 8.240 nan 0.000 0.442 365 S N 1.477 117.176 115.700 -0.003 0.000 2.575 365 S HA 0.363 4.832 4.470 -0.001 0.000 0.278 365 S C 0.187 174.797 174.600 0.017 0.000 1.139 365 S CA -0.549 57.645 58.200 -0.010 0.000 0.954 365 S CB 0.328 63.502 63.200 -0.044 0.000 1.054 365 S HN 0.979 nan 8.310 nan 0.000 0.483 366 C N 3.800 123.111 119.300 0.019 0.000 4.028 366 C HA -0.160 4.299 4.460 -0.001 0.000 0.300 366 C C 1.357 176.425 174.990 0.130 0.000 1.399 366 C CA 0.822 59.878 59.018 0.063 0.000 2.051 366 C CB -3.273 24.494 27.740 0.045 0.000 1.318 366 C HN 1.478 nan 8.230 nan 0.000 0.696 367 S N -2.735 113.024 115.700 0.098 0.000 2.929 367 S HA -0.205 4.264 4.470 -0.001 0.000 0.271 367 S C 0.291 174.951 174.600 0.101 0.000 1.295 367 S CA 1.490 59.748 58.200 0.097 0.000 1.277 367 S CB -0.917 62.357 63.200 0.124 0.000 1.557 367 S HN 1.051 nan 8.310 nan 0.000 0.666 368 S N 2.384 118.161 115.700 0.128 0.000 2.566 368 S HA 0.707 5.176 4.470 -0.001 0.000 0.298 368 S C -0.282 174.358 174.600 0.068 0.000 1.083 368 S CA -0.891 57.407 58.200 0.163 0.000 0.978 368 S CB 1.601 64.985 63.200 0.307 0.000 1.073 368 S HN 0.578 nan 8.310 nan 0.000 0.491 369 N N -0.241 118.485 118.700 0.044 0.000 2.262 369 N HA 0.449 5.188 4.740 -0.001 0.000 0.295 369 N C -1.255 174.208 175.510 -0.078 0.000 1.161 369 N CA -0.635 52.395 53.050 -0.034 0.000 0.767 369 N CB 1.105 39.561 38.487 -0.053 0.000 1.499 369 N HN 0.299 nan 8.380 nan 0.000 0.476 370 V N 0.631 120.467 119.914 -0.131 0.000 2.614 370 V HA 0.289 4.408 4.120 -0.001 0.000 0.291 370 V C 0.576 176.543 176.094 -0.213 0.000 1.049 370 V CA 0.118 62.315 62.300 -0.172 0.000 1.038 370 V CB 0.786 32.505 31.823 -0.173 0.000 0.980 370 V HN 0.850 nan 8.190 nan 0.000 0.481 371 S N 3.214 118.689 115.700 -0.375 0.000 2.697 371 S HA 0.847 5.316 4.470 -0.001 0.000 0.289 371 S C -1.138 173.284 174.600 -0.296 0.000 1.149 371 S CA -0.530 57.465 58.200 -0.343 0.000 0.850 371 S CB 2.100 65.078 63.200 -0.371 0.000 1.151 371 S HN 0.431 nan 8.310 nan 0.000 0.491 372 V N 1.365 121.217 119.914 -0.103 0.000 2.735 372 V HA 0.936 5.055 4.120 -0.001 0.000 0.310 372 V C 0.257 176.294 176.094 -0.094 0.000 1.061 372 V CA -0.315 61.884 62.300 -0.169 0.000 0.913 372 V CB 1.067 32.669 31.823 -0.368 0.000 1.005 372 V HN 1.102 nan 8.190 nan 0.000 0.428 373 A N 2.838 125.483 122.820 -0.293 0.000 2.539 373 A HA 0.972 5.291 4.320 -0.001 0.000 0.272 373 A C -1.334 175.772 177.584 -0.796 0.000 1.286 373 A CA -0.532 51.179 52.037 -0.545 0.000 0.792 373 A CB 1.555 20.014 19.000 -0.901 0.000 1.355 373 A HN 0.933 nan 8.150 nan 0.000 0.472 374 H N -0.156 118.633 119.070 -0.468 0.000 2.717 374 H HA 0.472 5.027 4.556 -0.001 0.000 0.366 374 H C -0.835 174.345 175.328 -0.246 0.000 1.132 374 H CA -0.383 55.444 56.048 -0.368 0.000 1.180 374 H CB 1.361 30.853 29.762 -0.449 0.000 1.678 374 H HN 0.798 nan 8.280 nan 0.000 0.537 375 D N 0.752 121.157 120.400 0.008 0.000 2.398 375 D HA 0.090 4.729 4.640 -0.001 0.000 0.264 375 D C 1.608 178.054 176.300 0.243 0.000 1.263 375 D CA -0.298 53.759 54.000 0.096 0.000 1.037 375 D CB 0.041 40.865 40.800 0.040 0.000 1.101 375 D HN 0.636 nan 8.370 nan 0.000 0.551 376 G N -1.630 107.267 108.800 0.163 0.000 2.559 376 G HA2 0.087 4.046 3.960 -0.001 0.000 0.216 376 G HA3 0.087 4.046 3.960 -0.001 0.000 0.216 376 G C 1.087 176.050 174.900 0.105 0.000 1.126 376 G CA 0.638 45.803 45.100 0.108 0.000 0.778 376 G HN 0.643 nan 8.290 nan 0.000 0.543 377 A N -0.656 122.225 122.820 0.101 0.000 2.387 377 A HA 0.531 4.850 4.320 -0.001 0.000 0.234 377 A C 1.799 179.429 177.584 0.076 0.000 1.253 377 A CA 1.018 53.097 52.037 0.070 0.000 0.894 377 A CB -0.175 18.854 19.000 0.048 0.000 0.963 377 A HN 1.417 nan 8.150 nan 0.000 0.508 378 G N -0.135 108.734 108.800 0.114 0.000 2.143 378 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.249 378 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.249 378 G C 0.205 175.182 174.900 0.128 0.000 0.981 378 G CA 0.504 45.655 45.100 0.084 0.000 0.665 378 G HN 0.698 nan 8.290 nan 0.000 0.528 379 K N 0.726 121.180 120.400 0.090 0.000 2.276 379 K HA 0.440 4.759 4.320 -0.001 0.000 0.283 379 K C 0.795 177.368 176.600 -0.043 0.000 1.044 379 K CA -0.786 55.523 56.287 0.037 0.000 0.944 379 K CB 0.356 32.865 32.500 0.014 0.000 1.012 379 K HN 0.294 nan 8.250 nan 0.000 0.472 380 R N 1.984 122.403 120.500 -0.135 0.000 2.489 380 R HA 0.125 4.464 4.340 -0.001 0.000 0.287 380 R C -0.672 175.382 176.300 -0.410 0.000 1.053 380 R CA -0.232 55.610 56.100 -0.430 0.000 1.036 380 R CB 0.762 30.804 30.300 -0.430 0.000 0.966 380 R HN 0.268 nan 8.270 nan 0.000 0.432 381 V N 4.863 124.484 119.914 -0.489 0.000 2.531 381 V HA 0.260 4.379 4.120 -0.001 0.000 0.301 381 V C -0.887 175.020 176.094 -0.312 0.000 1.034 381 V CA -0.902 61.218 62.300 -0.301 0.000 0.865 381 V CB 1.245 32.957 31.823 -0.185 0.000 0.995 381 V HN 0.575 nan 8.190 nan 0.000 0.424 382 Y N 5.090 125.387 120.300 -0.006 0.000 2.301 382 Y HA 0.671 5.220 4.550 -0.002 0.000 0.325 382 Y C 0.011 175.985 175.900 0.123 0.000 1.203 382 Y CA -0.249 57.858 58.100 0.011 0.000 1.255 382 Y CB 1.206 39.635 38.460 -0.053 0.000 1.232 382 Y HN 0.734 nan 8.280 nan 0.000 0.501 383 Y N -0.803 119.558 120.300 0.102 0.000 2.638 383 Y HA 0.703 5.252 4.550 -0.002 0.000 0.335 383 Y C -2.216 173.750 175.900 0.111 0.000 1.155 383 Y CA -2.077 56.070 58.100 0.079 0.000 1.046 383 Y CB 0.704 39.180 38.460 0.026 0.000 1.303 383 Y HN 0.432 nan 8.280 nan 0.000 0.460 384 L N 2.562 123.845 121.223 0.100 0.000 2.307 384 L HA 0.715 5.055 4.340 -0.001 0.000 0.282 384 L C 0.246 177.329 176.870 0.355 0.000 1.051 384 L CA -0.359 54.545 54.840 0.106 0.000 0.804 384 L CB 1.797 43.949 42.059 0.154 0.000 1.197 384 L HN 0.981 nan 8.230 nan 0.000 0.431 385 T N 2.716 117.436 114.554 0.276 0.000 2.804 385 T HA 0.820 5.169 4.350 -0.001 0.000 0.290 385 T C -1.195 173.651 174.700 0.242 0.000 1.099 385 T CA -0.668 61.683 62.100 0.418 0.000 1.011 385 T CB 1.661 70.762 68.868 0.388 0.000 1.291 385 T HN 0.784 nan 8.240 nan 0.000 0.523 386 R N 0.559 121.119 120.500 0.100 0.000 2.733 386 R HA 0.471 4.810 4.340 -0.001 0.000 0.272 386 R C -1.431 174.700 176.300 -0.282 0.000 1.029 386 R CA -1.007 55.024 56.100 -0.116 0.000 0.888 386 R CB 0.504 30.643 30.300 -0.267 0.000 1.251 386 R HN 0.536 nan 8.270 nan 0.000 0.464 387 D N 1.830 122.068 120.400 -0.270 0.000 2.450 387 D HA 0.042 4.681 4.640 -0.001 0.000 0.247 387 D C -1.389 174.547 176.300 -0.606 0.000 1.162 387 D CA -1.198 52.592 54.000 -0.350 0.000 0.879 387 D CB 1.270 41.948 40.800 -0.204 0.000 1.163 387 D HN 0.349 nan 8.370 nan 0.000 0.472 388 P HA 0.023 nan 4.420 nan 0.000 0.249 388 P C 1.119 178.090 177.300 -0.549 0.000 1.229 388 P CA 0.116 62.544 63.100 -1.120 0.000 0.788 388 P CB 0.325 31.230 31.700 -1.325 0.000 1.072 389 T N -0.180 114.169 114.554 -0.342 0.000 2.622 389 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 389 T C 1.759 176.382 174.700 -0.129 0.000 1.047 389 T CA 2.389 64.383 62.100 -0.177 0.000 1.159 389 T CB -1.175 67.634 68.868 -0.098 0.000 0.863 389 T HN 0.184 nan 8.240 nan 0.000 0.422 390 T N 2.305 116.788 114.554 -0.119 0.000 2.708 390 T HA -0.056 4.293 4.350 -0.001 0.000 0.266 390 T C -0.535 174.107 174.700 -0.096 0.000 1.037 390 T CA 1.244 63.295 62.100 -0.081 0.000 1.146 390 T CB -1.278 67.572 68.868 -0.029 0.000 0.865 390 T HN 0.326 nan 8.240 nan 0.000 0.435 391 P HA -0.060 nan 4.420 nan 0.000 0.216 391 P C 1.544 178.866 177.300 0.035 0.000 1.157 391 P CA 1.037 64.122 63.100 -0.025 0.000 0.880 391 P CB -0.201 31.447 31.700 -0.087 0.000 0.791 392 L N -1.468 119.729 121.223 -0.044 0.000 2.056 392 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 392 L C 2.497 179.386 176.870 0.032 0.000 1.078 392 L CA 1.518 56.356 54.840 -0.004 0.000 0.749 392 L CB -1.184 40.831 42.059 -0.072 0.000 0.901 392 L HN -0.048 nan 8.230 nan 0.000 0.433 393 A N 0.283 123.111 122.820 0.013 0.000 1.902 393 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 393 A C 2.380 180.024 177.584 0.100 0.000 1.181 393 A CA 1.591 53.658 52.037 0.051 0.000 0.623 393 A CB -0.468 18.540 19.000 0.013 0.000 0.818 393 A HN 0.327 nan 8.150 nan 0.000 0.443 394 R N -0.647 119.884 120.500 0.050 0.000 2.092 394 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 394 R C 2.484 178.929 176.300 0.241 0.000 1.119 394 R CA 1.068 57.218 56.100 0.083 0.000 0.970 394 R CB -0.456 29.835 30.300 -0.015 0.000 0.864 394 R HN 0.508 nan 8.270 nan 0.000 0.440 395 A N 1.395 124.379 122.820 0.274 0.000 1.908 395 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 395 A C 2.368 180.165 177.584 0.355 0.000 1.181 395 A CA 1.768 54.072 52.037 0.445 0.000 0.627 395 A CB -0.608 18.680 19.000 0.480 0.000 0.818 395 A HN 0.399 nan 8.150 nan 0.000 0.445 396 A N -1.432 121.505 122.820 0.195 0.000 1.898 396 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 396 A C 2.096 179.799 177.584 0.197 0.000 1.181 396 A CA 1.352 53.462 52.037 0.122 0.000 0.620 396 A CB -0.864 18.184 19.000 0.080 0.000 0.819 396 A HN 0.819 nan 8.150 nan 0.000 0.442 397 W N 1.135 122.483 121.300 0.081 0.000 2.335 397 W HA -0.167 4.492 4.660 -0.001 0.000 0.311 397 W C 1.687 178.271 176.519 0.109 0.000 1.213 397 W CA 2.026 59.415 57.345 0.073 0.000 1.274 397 W CB -0.379 29.101 29.460 0.034 0.000 1.148 397 W HN 0.563 nan 8.180 nan 0.000 0.498 398 E N -0.969 119.511 120.200 0.466 0.000 2.338 398 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 398 E C 1.966 178.775 176.600 0.349 0.000 1.007 398 E CA 1.574 58.221 56.400 0.411 0.000 0.849 398 E CB -0.127 29.857 29.700 0.473 0.000 0.774 398 E HN 0.114 nan 8.360 nan 0.000 0.506 399 T N 0.393 115.132 114.554 0.308 0.000 2.896 399 T HA -0.025 4.324 4.350 -0.001 0.000 0.263 399 T C 1.975 176.738 174.700 0.104 0.000 1.050 399 T CA 0.984 63.212 62.100 0.214 0.000 1.140 399 T CB -0.010 68.975 68.868 0.196 0.000 0.877 399 T HN 0.219 nan 8.240 nan 0.000 0.457 400 A N 1.092 123.932 122.820 0.032 0.000 2.016 400 A HA 0.123 4.443 4.320 -0.001 0.000 0.217 400 A C 1.162 178.710 177.584 -0.060 0.000 1.162 400 A CA 0.729 52.723 52.037 -0.071 0.000 0.662 400 A CB 0.140 19.008 19.000 -0.220 0.000 0.812 400 A HN 0.168 nan 8.150 nan 0.000 0.450 401 R N -1.068 119.433 120.500 0.001 0.000 2.651 401 R HA 0.291 4.630 4.340 -0.001 0.000 0.278 401 R C -1.546 174.866 176.300 0.187 0.000 1.010 401 R CA -0.695 55.447 56.100 0.070 0.000 0.896 401 R CB 0.840 31.159 30.300 0.032 0.000 1.211 401 R HN 0.471 nan 8.270 nan 0.000 0.456 402 H N 1.159 120.286 119.070 0.096 0.000 2.899 402 H HA 0.197 4.752 4.556 -0.002 0.000 0.303 402 H C -0.305 175.078 175.328 0.092 0.000 1.042 402 H CA 0.491 56.596 56.048 0.096 0.000 1.479 402 H CB 0.588 30.382 29.762 0.054 0.000 1.493 402 H HN 0.597 nan 8.280 nan 0.000 0.534 403 T N 3.047 117.454 114.554 -0.244 0.000 2.887 403 T HA 0.285 4.634 4.350 -0.001 0.000 0.288 403 T C -1.844 172.654 174.700 -0.335 0.000 1.021 403 T CA -2.008 59.998 62.100 -0.157 0.000 1.000 403 T CB 1.809 70.673 68.868 -0.006 0.000 1.034 403 T HN 0.406 nan 8.240 nan 0.000 0.467 404 P HA 0.050 nan 4.420 nan 0.000 0.217 404 P C 0.091 177.296 177.300 -0.158 0.000 1.150 404 P CA 0.499 63.430 63.100 -0.281 0.000 0.832 404 P CB 0.028 31.575 31.700 -0.257 0.000 0.787 405 V N 0.807 120.638 119.914 -0.138 0.000 2.656 405 V HA 0.298 4.418 4.120 -0.001 0.000 0.307 405 V C -0.243 175.759 176.094 -0.152 0.000 1.051 405 V CA -0.837 61.387 62.300 -0.126 0.000 0.893 405 V CB 2.063 33.829 31.823 -0.094 0.000 0.999 405 V HN -0.037 nan 8.190 nan 0.000 0.426 406 N N 2.379 120.940 118.700 -0.232 0.000 2.501 406 N HA 0.141 4.880 4.740 -0.001 0.000 0.245 406 N C 1.181 176.471 175.510 -0.368 0.000 0.974 406 N CA 0.067 52.923 53.050 -0.323 0.000 0.941 406 N CB 1.965 40.067 38.487 -0.642 0.000 1.122 406 N HN 0.841 nan 8.380 nan 0.000 0.507 407 S N 2.302 117.910 115.700 -0.154 0.000 2.419 407 S HA -0.112 4.357 4.470 -0.001 0.000 0.233 407 S C 1.835 176.410 174.600 -0.042 0.000 1.016 407 S CA 0.212 58.365 58.200 -0.079 0.000 0.974 407 S CB -0.393 62.807 63.200 -0.000 0.000 0.786 407 S HN 0.813 nan 8.310 nan 0.000 0.492 408 W N 1.306 122.544 121.300 -0.104 0.000 2.342 408 W HA -0.053 4.607 4.660 -0.001 0.000 0.297 408 W C 1.669 178.089 176.519 -0.165 0.000 1.213 408 W CA 0.496 57.746 57.345 -0.157 0.000 1.251 408 W CB -0.990 28.152 29.460 -0.531 0.000 1.136 408 W HN 0.358 nan 8.180 nan 0.000 0.526 409 L N 2.855 123.503 121.223 -0.959 0.000 2.072 409 L HA 0.176 4.515 4.340 -0.001 0.000 0.205 409 L C 2.686 179.363 176.870 -0.323 0.000 1.079 409 L CA 2.691 57.006 54.840 -0.875 0.000 0.752 409 L CB -1.401 39.872 42.059 -1.310 0.000 0.906 409 L HN 0.054 nan 8.230 nan 0.000 0.436 410 G N -0.558 108.081 108.800 -0.269 0.000 2.440 410 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 410 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 410 G C 1.484 176.402 174.900 0.030 0.000 1.154 410 G CA 0.810 45.838 45.100 -0.122 0.000 0.767 410 G HN 0.440 nan 8.290 nan 0.000 0.552 411 N N 0.549 119.334 118.700 0.141 0.000 2.142 411 N HA -0.010 4.729 4.740 -0.001 0.000 0.186 411 N C 2.283 177.970 175.510 0.294 0.000 1.023 411 N CA 0.671 53.945 53.050 0.373 0.000 0.852 411 N CB -0.170 38.597 38.487 0.467 0.000 0.998 411 N HN 0.338 nan 8.380 nan 0.000 0.424 412 I N 0.999 121.689 120.570 0.199 0.000 2.226 412 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 412 I C 2.047 178.221 176.117 0.095 0.000 1.100 412 I CA 0.911 62.301 61.300 0.149 0.000 1.374 412 I CB -0.169 37.968 38.000 0.228 0.000 1.057 412 I HN 0.044 nan 8.210 nan 0.000 0.413 413 I N -0.007 120.614 120.570 0.085 0.000 2.179 413 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 413 I C 2.445 178.654 176.117 0.152 0.000 1.088 413 I CA 1.283 62.650 61.300 0.112 0.000 1.357 413 I CB -0.196 37.840 38.000 0.059 0.000 1.051 413 I HN 0.215 nan 8.210 nan 0.000 0.409 414 M N -0.807 118.801 119.600 0.014 0.000 2.349 414 M HA -0.017 4.462 4.480 -0.001 0.000 0.266 414 M C 0.959 177.021 176.300 -0.396 0.000 1.076 414 M CA 1.496 56.683 55.300 -0.188 0.000 1.126 414 M CB -0.485 31.892 32.600 -0.371 0.000 1.392 414 M HN 0.118 nan 8.290 nan 0.000 0.440 415 F N -0.445 119.517 119.950 0.020 0.000 2.735 415 F HA 0.437 4.963 4.527 -0.000 0.000 0.304 415 F C 1.819 177.362 175.800 -0.429 0.000 1.119 415 F CA -0.422 57.471 58.000 -0.177 0.000 1.280 415 F CB -0.893 37.955 39.000 -0.254 0.000 0.994 415 F HN 0.020 nan 8.300 nan 0.000 0.520 416 A N 1.013 123.627 122.820 -0.343 0.000 1.958 416 A HA -0.156 4.163 4.320 -0.001 0.000 0.221 416 A C -0.400 176.900 177.584 -0.474 0.000 1.178 416 A CA 1.836 53.632 52.037 -0.402 0.000 0.642 416 A CB -1.623 17.145 19.000 -0.386 0.000 0.816 416 A HN 0.210 nan 8.150 nan 0.000 0.453 417 P HA 0.019 nan 4.420 nan 0.000 0.233 417 P C 0.674 177.700 177.300 -0.456 0.000 1.167 417 P CA 1.211 64.031 63.100 -0.467 0.000 0.770 417 P CB -0.456 30.994 31.700 -0.416 0.000 0.837 418 T N -2.404 111.889 114.554 -0.435 0.000 2.898 418 T HA 0.109 4.458 4.350 -0.001 0.000 0.301 418 T C 1.191 175.503 174.700 -0.646 0.000 1.049 418 T CA -0.645 61.160 62.100 -0.491 0.000 1.095 418 T CB 0.664 69.031 68.868 -0.835 0.000 0.976 418 T HN -0.023 nan 8.240 nan 0.000 0.539 419 L N 2.335 123.114 121.223 -0.740 0.000 2.141 419 L HA 0.062 4.401 4.340 -0.001 0.000 0.209 419 L C 2.263 178.841 176.870 -0.487 0.000 1.094 419 L CA 1.044 55.396 54.840 -0.814 0.000 0.763 419 L CB -0.479 40.913 42.059 -1.113 0.000 0.908 419 L HN 0.916 nan 8.230 nan 0.000 0.437 420 W N -0.363 120.743 121.300 -0.324 0.000 2.453 420 W HA 0.128 4.787 4.660 -0.001 0.000 0.289 420 W C 2.101 178.494 176.519 -0.210 0.000 1.215 420 W CA 0.517 57.704 57.345 -0.263 0.000 1.297 420 W CB -1.154 28.185 29.460 -0.202 0.000 1.113 420 W HN 0.228 nan 8.180 nan 0.000 0.551 421 A N 1.947 124.364 122.820 -0.672 0.000 1.902 421 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 421 A C 2.260 179.710 177.584 -0.223 0.000 1.181 421 A CA 1.792 53.574 52.037 -0.426 0.000 0.623 421 A CB -0.760 17.868 19.000 -0.619 0.000 0.818 421 A HN 0.295 nan 8.150 nan 0.000 0.443 422 R N -1.133 119.153 120.500 -0.356 0.000 2.057 422 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 422 R C 2.295 178.411 176.300 -0.307 0.000 1.136 422 R CA 1.688 57.590 56.100 -0.330 0.000 0.952 422 R CB -0.339 29.633 30.300 -0.547 0.000 0.848 422 R HN 0.509 nan 8.270 nan 0.000 0.430 423 M N -0.262 119.013 119.600 -0.542 0.000 2.236 423 M HA -0.019 4.460 4.480 -0.001 0.000 0.266 423 M C 1.936 178.155 176.300 -0.134 0.000 1.070 423 M CA 1.475 56.497 55.300 -0.462 0.000 1.137 423 M CB 0.111 32.374 32.600 -0.563 0.000 1.378 423 M HN 0.129 nan 8.290 nan 0.000 0.426 424 I N -0.748 119.613 120.570 -0.349 0.000 2.962 424 I HA -0.095 4.075 4.170 -0.001 0.000 0.246 424 I C 2.097 177.994 176.117 -0.367 0.000 1.091 424 I CA 0.351 61.175 61.300 -0.794 0.000 1.469 424 I CB -0.259 37.253 38.000 -0.812 0.000 1.324 424 I HN 0.128 nan 8.210 nan 0.000 0.461 425 L N 0.366 121.566 121.223 -0.037 0.000 2.017 425 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 425 L C 2.697 179.809 176.870 0.403 0.000 1.073 425 L CA 1.680 56.676 54.840 0.259 0.000 0.745 425 L CB -0.445 41.836 42.059 0.371 0.000 0.894 425 L HN 0.289 nan 8.230 nan 0.000 0.432 426 M N -0.965 118.858 119.600 0.371 0.000 2.086 426 M HA -0.180 4.299 4.480 -0.001 0.000 0.261 426 M C 2.310 179.096 176.300 0.811 0.000 1.067 426 M CA 2.008 57.659 55.300 0.585 0.000 1.116 426 M CB -0.649 32.153 32.600 0.336 0.000 1.348 426 M HN 0.248 nan 8.290 nan 0.000 0.407 427 T N -1.260 113.728 114.554 0.723 0.000 2.674 427 T HA -0.221 4.128 4.350 -0.001 0.000 0.265 427 T C 1.662 176.644 174.700 0.470 0.000 1.039 427 T CA 1.926 64.446 62.100 0.701 0.000 1.150 427 T CB -0.550 68.769 68.868 0.752 0.000 0.864 427 T HN 0.471 nan 8.240 nan 0.000 0.427 428 H N 0.439 119.633 119.070 0.207 0.000 2.293 428 H HA -0.027 4.528 4.556 -0.001 0.000 0.300 428 H C 1.798 176.986 175.328 -0.232 0.000 1.082 428 H CA 1.624 57.668 56.048 -0.008 0.000 1.308 428 H CB -0.528 29.034 29.762 -0.333 0.000 1.375 428 H HN 0.334 nan 8.280 nan 0.000 0.495 429 F N -0.906 118.956 119.950 -0.148 0.000 2.206 429 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 429 F C 2.061 177.670 175.800 -0.317 0.000 1.090 429 F CA 0.679 58.381 58.000 -0.498 0.000 1.323 429 F CB -0.660 37.770 39.000 -0.950 0.000 1.028 429 F HN 0.143 nan 8.300 nan 0.000 0.492 430 F N 0.079 120.139 119.950 0.184 0.000 2.171 430 F HA -0.228 4.297 4.527 -0.002 0.000 0.300 430 F C 2.547 178.373 175.800 0.044 0.000 1.090 430 F CA 1.571 59.677 58.000 0.176 0.000 1.293 430 F CB -0.961 38.221 39.000 0.304 0.000 1.013 430 F HN -0.180 nan 8.300 nan 0.000 0.486 431 S N -0.067 115.708 115.700 0.125 0.000 2.353 431 S HA -0.181 4.288 4.470 -0.001 0.000 0.222 431 S C 2.277 176.832 174.600 -0.076 0.000 1.035 431 S CA 1.496 59.700 58.200 0.006 0.000 1.025 431 S CB -0.754 62.436 63.200 -0.016 0.000 0.902 431 S HN 0.140 nan 8.310 nan 0.000 0.440 432 V N 1.780 121.559 119.914 -0.225 0.000 2.343 432 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 432 V C 2.261 178.305 176.094 -0.082 0.000 1.051 432 V CA 1.332 63.496 62.300 -0.227 0.000 1.036 432 V CB -0.693 30.877 31.823 -0.421 0.000 0.654 432 V HN 0.295 nan 8.190 nan 0.000 0.451 433 L N -0.668 120.525 121.223 -0.050 0.000 2.083 433 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 433 L C 2.152 179.050 176.870 0.046 0.000 1.083 433 L CA 1.742 56.592 54.840 0.017 0.000 0.752 433 L CB -0.802 41.260 42.059 0.004 0.000 0.899 433 L HN 0.243 nan 8.230 nan 0.000 0.433 434 I N -0.934 119.671 120.570 0.058 0.000 2.179 434 I HA -0.314 3.855 4.170 -0.001 0.000 0.242 434 I C 2.554 178.688 176.117 0.028 0.000 1.088 434 I CA 1.253 62.588 61.300 0.059 0.000 1.357 434 I CB -0.496 37.544 38.000 0.066 0.000 1.051 434 I HN 0.215 nan 8.210 nan 0.000 0.409 435 A N 0.652 123.475 122.820 0.004 0.000 1.940 435 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 435 A C 2.266 179.852 177.584 0.004 0.000 1.176 435 A CA 1.530 53.563 52.037 -0.006 0.000 0.631 435 A CB -0.485 18.498 19.000 -0.027 0.000 0.814 435 A HN 0.372 nan 8.150 nan 0.000 0.446 436 R N -0.490 120.017 120.500 0.011 0.000 2.359 436 R HA 0.085 4.424 4.340 -0.001 0.000 0.231 436 R C -0.631 175.689 176.300 0.034 0.000 0.913 436 R CA 0.354 56.468 56.100 0.023 0.000 1.075 436 R CB 0.142 30.461 30.300 0.032 0.000 1.087 436 R HN 0.395 nan 8.270 nan 0.000 0.515 437 D N 1.196 121.618 120.400 0.037 0.000 2.699 437 D HA -0.201 4.439 4.640 -0.001 0.000 0.239 437 D C -0.095 176.238 176.300 0.056 0.000 1.136 437 D CA 0.995 55.021 54.000 0.044 0.000 0.668 437 D CB -0.872 39.949 40.800 0.034 0.000 1.060 437 D HN 0.464 nan 8.370 nan 0.000 0.429 438 Q N -0.648 119.192 119.800 0.067 0.000 2.139 438 Q HA 0.266 4.605 4.340 -0.001 0.000 0.219 438 Q C 2.237 178.293 176.000 0.093 0.000 0.805 438 Q CA -0.344 55.509 55.803 0.082 0.000 1.024 438 Q CB 0.792 29.587 28.738 0.096 0.000 1.163 438 Q HN 0.349 nan 8.270 nan 0.000 0.485 439 L N 0.866 122.146 121.223 0.096 0.000 2.081 439 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 439 L C 1.669 178.612 176.870 0.121 0.000 1.080 439 L CA 1.243 56.157 54.840 0.122 0.000 0.754 439 L CB 0.056 42.206 42.059 0.152 0.000 0.893 439 L HN 0.309 nan 8.230 nan 0.000 0.433 440 E N -0.559 119.702 120.200 0.101 0.000 2.489 440 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 440 E C 0.463 177.115 176.600 0.086 0.000 1.057 440 E CA 0.047 56.502 56.400 0.092 0.000 0.866 440 E CB 0.160 29.905 29.700 0.076 0.000 0.916 440 E HN 0.322 nan 8.360 nan 0.000 0.500 441 Q N 1.113 120.967 119.800 0.090 0.000 2.279 441 Q HA 0.365 4.704 4.340 -0.001 0.000 0.256 441 Q C -0.814 175.238 176.000 0.088 0.000 0.937 441 Q CA -0.292 55.563 55.803 0.087 0.000 0.933 441 Q CB 1.168 29.963 28.738 0.096 0.000 1.189 441 Q HN 0.056 nan 8.270 nan 0.000 0.417 442 A N 4.733 127.601 122.820 0.079 0.000 2.445 442 A HA 0.501 4.820 4.320 -0.001 0.000 0.242 442 A C -0.788 176.835 177.584 0.064 0.000 1.075 442 A CA -0.113 51.965 52.037 0.069 0.000 0.777 442 A CB 0.178 19.222 19.000 0.073 0.000 1.013 442 A HN 0.798 nan 8.150 nan 0.000 0.493 443 L N 1.300 122.536 121.223 0.022 0.000 2.354 443 L HA 0.396 4.735 4.340 -0.001 0.000 0.264 443 L C -0.986 175.851 176.870 -0.055 0.000 1.008 443 L CA -1.054 53.777 54.840 -0.016 0.000 0.819 443 L CB 2.180 44.186 42.059 -0.089 0.000 1.339 443 L HN 0.574 nan 8.230 nan 0.000 0.420 444 D N 1.136 121.509 120.400 -0.045 0.000 2.256 444 D HA 0.505 5.144 4.640 -0.001 0.000 0.250 444 D C -0.435 175.779 176.300 -0.144 0.000 1.093 444 D CA -0.013 53.966 54.000 -0.035 0.000 0.882 444 D CB 1.491 42.316 40.800 0.042 0.000 1.185 444 D HN 0.621 nan 8.370 nan 0.000 0.437 445 C N 0.064 119.281 119.300 -0.138 0.000 3.340 445 C HA 0.741 5.200 4.460 -0.001 0.000 0.333 445 C C -0.738 174.181 174.990 -0.118 0.000 1.464 445 C CA -0.865 58.037 59.018 -0.193 0.000 1.337 445 C CB 1.244 28.803 27.740 -0.301 0.000 1.740 445 C HN 0.547 nan 8.230 nan 0.000 0.450 446 E N 0.513 120.640 120.200 -0.121 0.000 2.238 446 E HA 0.729 5.078 4.350 -0.001 0.000 0.267 446 E C -1.158 175.373 176.600 -0.115 0.000 0.887 446 E CA -0.511 55.847 56.400 -0.070 0.000 0.769 446 E CB 1.859 31.532 29.700 -0.046 0.000 1.187 446 E HN 0.542 nan 8.360 nan 0.000 0.416 447 I N 3.521 124.023 120.570 -0.115 0.000 2.468 447 I HA 0.140 4.309 4.170 -0.001 0.000 0.285 447 I C -0.810 175.284 176.117 -0.039 0.000 1.039 447 I CA -0.764 60.378 61.300 -0.263 0.000 1.074 447 I CB 0.709 38.240 38.000 -0.781 0.000 1.228 447 I HN 0.681 nan 8.210 nan 0.000 0.436 448 Y N 5.157 125.474 120.300 0.028 0.000 3.225 448 Y HA -0.224 4.325 4.550 -0.002 0.000 0.211 448 Y C 1.599 177.450 175.900 -0.081 0.000 1.223 448 Y CA 1.169 59.273 58.100 0.006 0.000 1.284 448 Y CB -2.003 36.472 38.460 0.025 0.000 1.367 448 Y HN 0.966 nan 8.280 nan 0.000 0.566 449 G N -2.234 106.628 108.800 0.103 0.000 2.234 449 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.260 449 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.260 449 G C 0.478 175.376 174.900 -0.004 0.000 0.987 449 G CA 0.167 45.288 45.100 0.036 0.000 0.625 449 G HN 1.557 nan 8.290 nan 0.000 0.532 450 A N -0.550 122.255 122.820 -0.025 0.000 2.316 450 A HA 0.635 4.954 4.320 -0.001 0.000 0.284 450 A C 0.713 178.118 177.584 -0.299 0.000 1.115 450 A CA 0.436 52.298 52.037 -0.291 0.000 0.812 450 A CB 0.920 19.544 19.000 -0.626 0.000 1.064 450 A HN 1.506 nan 8.150 nan 0.000 0.489 451 C N 2.474 121.530 119.300 -0.407 0.000 2.369 451 C HA 0.731 5.190 4.460 -0.001 0.000 0.358 451 C C -0.978 173.659 174.990 -0.588 0.000 1.274 451 C CA -0.380 58.483 59.018 -0.259 0.000 1.935 451 C CB -1.407 26.319 27.740 -0.023 0.000 2.431 451 C HN 0.640 nan 8.230 nan 0.000 0.545 452 Y N 2.745 122.845 120.300 -0.333 0.000 2.499 452 Y HA 0.450 4.998 4.550 -0.003 0.000 0.347 452 Y C 0.393 176.167 175.900 -0.210 0.000 0.987 452 Y CA -0.416 57.443 58.100 -0.401 0.000 1.044 452 Y CB 1.778 39.928 38.460 -0.517 0.000 1.245 452 Y HN 0.588 nan 8.280 nan 0.000 0.461 453 S N 4.132 119.825 115.700 -0.011 0.000 2.410 453 S HA 0.632 5.102 4.470 -0.001 0.000 0.304 453 S C -1.023 173.615 174.600 0.064 0.000 1.095 453 S CA -0.453 57.789 58.200 0.070 0.000 1.089 453 S CB -0.424 62.863 63.200 0.145 0.000 0.968 453 S HN 0.461 nan 8.310 nan 0.000 0.480 454 I N 3.977 124.565 120.570 0.029 0.000 2.509 454 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 454 I C 0.050 176.191 176.117 0.039 0.000 1.020 454 I CA -0.673 60.654 61.300 0.044 0.000 1.088 454 I CB 2.032 40.029 38.000 -0.004 0.000 1.267 454 I HN 0.682 nan 8.210 nan 0.000 0.430 455 E N 6.953 127.197 120.200 0.074 0.000 2.194 455 E HA 0.191 4.540 4.350 -0.001 0.000 0.284 455 E C -1.658 175.003 176.600 0.102 0.000 1.035 455 E CA -1.426 55.024 56.400 0.083 0.000 0.836 455 E CB 1.135 30.890 29.700 0.091 0.000 1.070 455 E HN 0.306 nan 8.360 nan 0.000 0.401 456 P HA -0.173 nan 4.420 nan 0.000 0.219 456 P C 0.887 178.357 177.300 0.284 0.000 1.146 456 P CA 1.036 64.222 63.100 0.143 0.000 0.808 456 P CB 0.216 31.946 31.700 0.050 0.000 0.779 457 L N -0.839 120.534 121.223 0.249 0.000 2.456 457 L HA -0.115 4.224 4.340 -0.001 0.000 0.224 457 L C 1.194 178.171 176.870 0.179 0.000 1.148 457 L CA 1.089 56.082 54.840 0.255 0.000 0.825 457 L CB -0.689 41.483 42.059 0.188 0.000 0.937 457 L HN -0.043 nan 8.230 nan 0.000 0.450 458 D N -0.424 120.068 120.400 0.153 0.000 2.340 458 D HA 0.035 4.674 4.640 -0.001 0.000 0.220 458 D C 2.178 178.554 176.300 0.126 0.000 1.039 458 D CA 0.274 54.339 54.000 0.108 0.000 0.866 458 D CB 0.335 41.187 40.800 0.087 0.000 0.913 458 D HN 0.282 nan 8.370 nan 0.000 0.523 459 L N 0.935 122.275 121.223 0.195 0.000 2.042 459 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 459 L C -0.477 176.511 176.870 0.196 0.000 1.076 459 L CA 1.480 56.452 54.840 0.219 0.000 0.749 459 L CB -1.336 40.917 42.059 0.325 0.000 0.893 459 L HN 0.052 nan 8.230 nan 0.000 0.432 460 P HA -0.136 nan 4.420 nan 0.000 0.214 460 P C -1.402 175.967 177.300 0.116 0.000 1.163 460 P CA 1.620 64.775 63.100 0.092 0.000 0.883 460 P CB -1.201 30.375 31.700 -0.207 0.000 0.788 461 P HA -0.106 nan 4.420 nan 0.000 0.218 461 P C 1.661 178.967 177.300 0.010 0.000 1.149 461 P CA 1.310 64.404 63.100 -0.011 0.000 0.817 461 P CB -0.430 31.235 31.700 -0.058 0.000 0.785 462 I N -0.317 120.268 120.570 0.026 0.000 2.127 462 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 462 I C 2.647 178.805 176.117 0.069 0.000 1.075 462 I CA 1.506 62.808 61.300 0.003 0.000 1.334 462 I CB -0.615 37.433 38.000 0.080 0.000 1.040 462 I HN -0.179 nan 8.210 nan 0.000 0.405 463 I N 0.144 120.811 120.570 0.162 0.000 2.208 463 I HA -0.351 3.819 4.170 -0.001 0.000 0.245 463 I C 2.710 178.874 176.117 0.079 0.000 1.097 463 I CA 1.466 62.876 61.300 0.183 0.000 1.363 463 I CB -0.405 37.698 38.000 0.171 0.000 1.051 463 I HN 0.371 nan 8.210 nan 0.000 0.413 464 Q N 0.755 120.622 119.800 0.112 0.000 2.096 464 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 464 Q C 2.400 178.401 176.000 0.001 0.000 0.982 464 Q CA 1.410 57.251 55.803 0.063 0.000 0.850 464 Q CB 0.068 28.896 28.738 0.150 0.000 0.901 464 Q HN 0.335 nan 8.270 nan 0.000 0.422 465 R N -0.104 120.384 120.500 -0.020 0.000 2.092 465 R HA -0.099 4.240 4.340 -0.001 0.000 0.231 465 R C 2.169 178.413 176.300 -0.094 0.000 1.119 465 R CA 0.837 56.899 56.100 -0.063 0.000 0.970 465 R CB -0.442 29.792 30.300 -0.109 0.000 0.864 465 R HN 0.280 nan 8.270 nan 0.000 0.440 466 L N -0.685 120.463 121.223 -0.125 0.000 2.209 466 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 466 L C 1.785 178.330 176.870 -0.543 0.000 1.094 466 L CA 1.516 56.157 54.840 -0.332 0.000 0.790 466 L CB -0.276 41.566 42.059 -0.363 0.000 0.932 466 L HN 0.237 nan 8.230 nan 0.000 0.447 467 H N -2.088 116.918 119.070 -0.106 0.000 3.457 467 H HA 0.489 5.044 4.556 -0.001 0.000 0.255 467 H C 0.808 176.062 175.328 -0.124 0.000 1.082 467 H CA 0.624 56.598 56.048 -0.123 0.000 1.189 467 H CB 0.957 30.620 29.762 -0.166 0.000 1.511 467 H HN 0.136 nan 8.280 nan 0.000 0.527 468 G N 1.397 110.186 108.800 -0.018 0.000 2.663 468 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.686 468 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.686 468 G C 0.331 175.183 174.900 -0.080 0.000 1.246 468 G CA -0.115 44.968 45.100 -0.029 0.000 0.795 468 G HN 0.165 nan 8.290 nan 0.000 0.627 469 L N 1.673 122.901 121.223 0.008 0.000 2.187 469 L HA -0.026 4.313 4.340 -0.001 0.000 0.213 469 L C 3.071 179.964 176.870 0.039 0.000 1.100 469 L CA 3.285 58.188 54.840 0.105 0.000 0.765 469 L CB -0.545 41.626 42.059 0.187 0.000 0.904 469 L HN 1.377 nan 8.230 nan 0.000 0.437 470 S N -1.105 114.582 115.700 -0.021 0.000 2.442 470 S HA -0.152 4.317 4.470 -0.001 0.000 0.236 470 S C 2.125 176.648 174.600 -0.129 0.000 1.007 470 S CA 0.733 58.912 58.200 -0.035 0.000 0.965 470 S CB -0.869 62.308 63.200 -0.038 0.000 0.773 470 S HN 0.479 nan 8.310 nan 0.000 0.504 471 A N 0.895 123.533 122.820 -0.302 0.000 2.076 471 A HA 0.074 4.393 4.320 -0.001 0.000 0.220 471 A C 1.521 178.879 177.584 -0.377 0.000 1.160 471 A CA 1.212 52.982 52.037 -0.445 0.000 0.653 471 A CB -0.886 17.730 19.000 -0.641 0.000 0.801 471 A HN 0.621 nan 8.150 nan 0.000 0.455 472 F N -1.018 118.958 119.950 0.043 0.000 2.765 472 F HA 0.230 4.756 4.527 -0.002 0.000 0.302 472 F C 1.693 177.544 175.800 0.085 0.000 1.111 472 F CA 0.508 58.559 58.000 0.085 0.000 1.359 472 F CB 0.176 39.266 39.000 0.149 0.000 1.097 472 F HN 0.062 nan 8.300 nan 0.000 0.577 473 S N -0.374 115.429 115.700 0.171 0.000 2.780 473 S HA 0.323 4.793 4.470 -0.001 0.000 0.248 473 S C 0.399 175.069 174.600 0.116 0.000 1.036 473 S CA -0.297 57.988 58.200 0.141 0.000 1.061 473 S CB 0.280 63.550 63.200 0.117 0.000 1.037 473 S HN -0.003 nan 8.310 nan 0.000 0.584 474 L N 3.234 124.472 121.223 0.025 0.000 2.456 474 L HA 0.354 4.693 4.340 -0.001 0.000 0.272 474 L C 0.507 177.389 176.870 0.019 0.000 1.189 474 L CA 0.223 54.996 54.840 -0.110 0.000 0.846 474 L CB 0.177 42.004 42.059 -0.386 0.000 1.111 474 L HN 0.532 nan 8.230 nan 0.000 0.475 475 H N -0.890 118.052 119.070 -0.214 0.000 2.928 475 H HA 0.317 4.872 4.556 -0.002 0.000 0.285 475 H C -0.037 175.228 175.328 -0.106 0.000 1.438 475 H CA -0.573 55.439 56.048 -0.061 0.000 1.176 475 H CB 1.199 30.993 29.762 0.053 0.000 1.864 475 H HN 0.403 nan 8.280 nan 0.000 0.567 476 S N 0.069 115.711 115.700 -0.097 0.000 3.608 476 S HA -0.226 4.243 4.470 -0.001 0.000 0.382 476 S C -0.774 173.829 174.600 0.005 0.000 0.945 476 S CA 0.227 58.370 58.200 -0.094 0.000 1.256 476 S CB -2.024 60.947 63.200 -0.382 0.000 0.913 476 S HN 0.533 nan 8.310 nan 0.000 0.518 477 Y N 1.972 122.292 120.300 0.034 0.000 2.335 477 Y HA 0.327 4.876 4.550 -0.002 0.000 0.348 477 Y C 1.348 177.295 175.900 0.080 0.000 1.280 477 Y CA 0.504 58.640 58.100 0.061 0.000 1.504 477 Y CB 0.344 38.833 38.460 0.048 0.000 1.366 477 Y HN 0.581 nan 8.280 nan 0.000 0.621 478 S N 1.369 117.224 115.700 0.258 0.000 2.564 478 S HA 0.139 4.608 4.470 -0.001 0.000 0.278 478 S C -2.020 172.662 174.600 0.136 0.000 1.333 478 S CA -1.150 57.144 58.200 0.157 0.000 1.048 478 S CB 1.224 64.494 63.200 0.117 0.000 0.900 478 S HN 0.416 nan 8.310 nan 0.000 0.505 479 P HA -0.026 nan 4.420 nan 0.000 0.216 479 P C 1.710 179.049 177.300 0.066 0.000 1.153 479 P CA 1.726 64.871 63.100 0.076 0.000 0.858 479 P CB -0.453 31.281 31.700 0.057 0.000 0.789 480 G N -0.199 108.638 108.800 0.061 0.000 2.422 480 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 480 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 480 G C 1.667 176.599 174.900 0.053 0.000 1.146 480 G CA 0.817 45.945 45.100 0.046 0.000 0.769 480 G HN 0.269 nan 8.290 nan 0.000 0.547 481 E N 0.720 120.971 120.200 0.085 0.000 2.047 481 E HA -0.040 4.310 4.350 -0.001 0.000 0.191 481 E C 2.413 179.060 176.600 0.079 0.000 0.987 481 E CA 0.735 57.199 56.400 0.107 0.000 0.799 481 E CB -0.396 29.425 29.700 0.202 0.000 0.752 481 E HN 0.483 nan 8.360 nan 0.000 0.449 482 I N 0.726 121.344 120.570 0.079 0.000 2.163 482 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 482 I C 2.078 178.214 176.117 0.032 0.000 1.085 482 I CA 1.591 62.918 61.300 0.046 0.000 1.347 482 I CB -0.451 37.586 38.000 0.061 0.000 1.044 482 I HN 0.209 nan 8.210 nan 0.000 0.408 483 N N 0.229 118.950 118.700 0.035 0.000 2.166 483 N HA -0.227 4.512 4.740 -0.001 0.000 0.186 483 N C 2.006 177.521 175.510 0.008 0.000 1.019 483 N CA 0.865 53.929 53.050 0.023 0.000 0.856 483 N CB -0.142 38.360 38.487 0.024 0.000 0.993 483 N HN 0.287 nan 8.380 nan 0.000 0.426 484 R N 1.162 121.664 120.500 0.003 0.000 2.066 484 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 484 R C 1.966 178.236 176.300 -0.049 0.000 1.131 484 R CA 0.991 57.076 56.100 -0.024 0.000 0.955 484 R CB -0.232 30.050 30.300 -0.030 0.000 0.851 484 R HN 0.000 nan 8.270 nan 0.000 0.432 485 V N 1.269 121.160 119.914 -0.038 0.000 2.261 485 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 485 V C 2.531 178.606 176.094 -0.031 0.000 1.047 485 V CA 2.001 64.268 62.300 -0.055 0.000 1.015 485 V CB -0.886 30.934 31.823 -0.005 0.000 0.642 485 V HN 0.580 nan 8.190 nan 0.000 0.446 486 A N 0.049 122.867 122.820 -0.003 0.000 1.892 486 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 486 A C 2.413 180.002 177.584 0.008 0.000 1.188 486 A CA 2.448 54.493 52.037 0.014 0.000 0.631 486 A CB -0.893 18.121 19.000 0.024 0.000 0.822 486 A HN 0.613 nan 8.150 nan 0.000 0.447 487 A N -1.254 121.565 122.820 -0.001 0.000 1.930 487 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 487 A C 2.397 179.976 177.584 -0.009 0.000 1.175 487 A CA 1.664 53.701 52.037 0.000 0.000 0.627 487 A CB -1.405 17.593 19.000 -0.003 0.000 0.815 487 A HN 0.892 nan 8.150 nan 0.000 0.443 488 C N -0.199 119.080 119.300 -0.035 0.000 2.429 488 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 488 C C 2.606 177.577 174.990 -0.031 0.000 1.262 488 C CA 1.212 60.199 59.018 -0.053 0.000 1.733 488 C CB -1.539 26.130 27.740 -0.118 0.000 2.010 488 C HN 0.581 nan 8.230 nan 0.000 0.483 489 L N 0.340 121.552 121.223 -0.019 0.000 2.046 489 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 489 L C 3.036 179.904 176.870 -0.003 0.000 1.077 489 L CA 1.766 56.609 54.840 0.004 0.000 0.747 489 L CB -0.866 41.222 42.059 0.048 0.000 0.896 489 L HN 0.361 nan 8.230 nan 0.000 0.432 490 R N 0.363 120.872 120.500 0.015 0.000 2.081 490 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 490 R C 2.363 178.704 176.300 0.068 0.000 1.131 490 R CA 1.448 57.569 56.100 0.034 0.000 0.960 490 R CB -0.285 30.040 30.300 0.043 0.000 0.856 490 R HN 0.288 nan 8.270 nan 0.000 0.436 491 K N 1.078 121.515 120.400 0.061 0.000 2.032 491 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 491 K C 1.720 178.427 176.600 0.178 0.000 1.048 491 K CA 1.349 57.700 56.287 0.106 0.000 0.927 491 K CB 0.006 32.539 32.500 0.055 0.000 0.712 491 K HN 0.149 nan 8.250 nan 0.000 0.441 492 L N -0.341 120.906 121.223 0.039 0.000 2.567 492 L HA 0.175 4.514 4.340 -0.001 0.000 0.225 492 L C 0.789 177.442 176.870 -0.362 0.000 1.119 492 L CA 0.326 55.156 54.840 -0.017 0.000 0.871 492 L CB 0.329 42.378 42.059 -0.017 0.000 1.036 492 L HN 0.574 nan 8.230 nan 0.000 0.459 493 G N 1.087 109.498 108.800 -0.649 0.000 2.256 493 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.272 493 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.272 493 G C -0.079 174.655 174.900 -0.276 0.000 1.076 493 G CA 0.028 44.636 45.100 -0.821 0.000 0.882 493 G HN 0.101 nan 8.290 nan 0.000 0.497 494 V N 0.820 120.670 119.914 -0.108 0.000 2.439 494 V HA 0.431 4.550 4.120 -0.001 0.000 0.282 494 V C -1.236 174.933 176.094 0.124 0.000 1.039 494 V CA -1.652 60.689 62.300 0.068 0.000 0.913 494 V CB 1.645 33.535 31.823 0.113 0.000 0.983 494 V HN 0.179 nan 8.190 nan 0.000 0.460 495 P HA 0.105 nan 4.420 nan 0.000 0.267 495 P C -2.471 174.936 177.300 0.179 0.000 1.201 495 P CA -0.648 62.459 63.100 0.011 0.000 0.775 495 P CB -0.177 31.312 31.700 -0.352 0.000 0.854 496 P HA 0.054 nan 4.420 nan 0.000 0.272 496 P C 0.897 178.369 177.300 0.286 0.000 1.240 496 P CA 0.031 63.229 63.100 0.164 0.000 0.791 496 P CB 0.676 32.429 31.700 0.088 0.000 0.978 497 L N 0.798 122.187 121.223 0.276 0.000 2.079 497 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 497 L C 2.730 179.781 176.870 0.301 0.000 1.081 497 L CA 1.751 56.780 54.840 0.315 0.000 0.752 497 L CB -0.662 41.489 42.059 0.153 0.000 0.896 497 L HN 0.386 nan 8.230 nan 0.000 0.433 498 R N -0.157 120.463 120.500 0.201 0.000 2.148 498 R HA -0.090 4.249 4.340 -0.001 0.000 0.227 498 R C 2.406 178.812 176.300 0.178 0.000 1.103 498 R CA 1.076 57.282 56.100 0.177 0.000 0.983 498 R CB -0.386 29.985 30.300 0.119 0.000 0.874 498 R HN 0.353 nan 8.270 nan 0.000 0.451 499 A N 0.393 123.281 122.820 0.113 0.000 1.898 499 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 499 A C 1.634 179.210 177.584 -0.013 0.000 1.181 499 A CA 0.796 52.831 52.037 -0.005 0.000 0.620 499 A CB -0.711 18.178 19.000 -0.186 0.000 0.819 499 A HN 0.412 nan 8.150 nan 0.000 0.442 500 W N -0.173 121.230 121.300 0.172 0.000 2.363 500 W HA -0.089 4.570 4.660 -0.001 0.000 0.296 500 W C 2.539 179.261 176.519 0.339 0.000 1.212 500 W CA 1.432 58.915 57.345 0.231 0.000 1.260 500 W CB -0.096 29.497 29.460 0.222 0.000 1.131 500 W HN 0.299 nan 8.180 nan 0.000 0.530 501 R N -0.308 120.532 120.500 0.566 0.000 2.081 501 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 501 R C 1.919 178.353 176.300 0.223 0.000 1.131 501 R CA 2.070 58.467 56.100 0.494 0.000 0.960 501 R CB -0.822 29.738 30.300 0.433 0.000 0.856 501 R HN 0.302 nan 8.270 nan 0.000 0.436 502 H N -0.665 118.472 119.070 0.113 0.000 2.321 502 H HA -0.144 4.411 4.556 -0.001 0.000 0.300 502 H C 2.232 177.554 175.328 -0.010 0.000 1.087 502 H CA 1.741 57.801 56.048 0.021 0.000 1.319 502 H CB 0.168 29.926 29.762 -0.006 0.000 1.379 502 H HN 0.032 nan 8.280 nan 0.000 0.501 503 R N 0.903 121.496 120.500 0.156 0.000 2.081 503 R HA -0.043 4.296 4.340 -0.001 0.000 0.235 503 R C 2.251 178.572 176.300 0.035 0.000 1.131 503 R CA 1.435 57.572 56.100 0.062 0.000 0.960 503 R CB -0.806 29.518 30.300 0.040 0.000 0.856 503 R HN 0.344 nan 8.270 nan 0.000 0.436 504 A N 0.531 123.403 122.820 0.088 0.000 1.978 504 A HA -0.164 4.156 4.320 -0.001 0.000 0.220 504 A C 2.151 179.539 177.584 -0.326 0.000 1.170 504 A CA 1.630 53.577 52.037 -0.150 0.000 0.636 504 A CB -0.460 18.514 19.000 -0.044 0.000 0.810 504 A HN 0.401 nan 8.150 nan 0.000 0.448 505 R N -0.307 120.085 120.500 -0.180 0.000 2.096 505 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 505 R C 2.427 178.634 176.300 -0.156 0.000 1.127 505 R CA 1.604 57.600 56.100 -0.173 0.000 0.968 505 R CB -0.304 29.944 30.300 -0.087 0.000 0.861 505 R HN 0.511 nan 8.270 nan 0.000 0.440 506 S N 0.071 115.702 115.700 -0.115 0.000 2.371 506 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 506 S C 2.081 176.592 174.600 -0.148 0.000 1.029 506 S CA 0.925 59.063 58.200 -0.102 0.000 0.978 506 S CB -0.013 63.147 63.200 -0.066 0.000 0.833 506 S HN 0.050 nan 8.310 nan 0.000 0.466 507 V N 2.207 121.989 119.914 -0.220 0.000 2.343 507 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 507 V C 2.536 178.415 176.094 -0.358 0.000 1.051 507 V CA 1.851 63.983 62.300 -0.280 0.000 1.036 507 V CB -0.625 30.967 31.823 -0.385 0.000 0.654 507 V HN 0.394 nan 8.190 nan 0.000 0.451 508 R N 0.328 120.531 120.500 -0.495 0.000 2.083 508 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 508 R C 2.295 178.488 176.300 -0.179 0.000 1.137 508 R CA 1.878 57.764 56.100 -0.358 0.000 0.951 508 R CB -0.493 29.616 30.300 -0.318 0.000 0.851 508 R HN 0.476 nan 8.270 nan 0.000 0.434 509 A N 1.118 123.847 122.820 -0.152 0.000 1.933 509 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 509 A C 2.000 179.543 177.584 -0.070 0.000 1.175 509 A CA 1.596 53.577 52.037 -0.094 0.000 0.628 509 A CB -0.324 18.628 19.000 -0.080 0.000 0.814 509 A HN 0.370 nan 8.150 nan 0.000 0.444 510 K N -0.428 119.928 120.400 -0.074 0.000 2.057 510 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 510 K C 1.873 178.461 176.600 -0.020 0.000 1.049 510 K CA 1.399 57.663 56.287 -0.039 0.000 0.931 510 K CB -0.393 32.088 32.500 -0.032 0.000 0.714 510 K HN 0.464 nan 8.250 nan 0.000 0.440 511 L N 0.913 122.115 121.223 -0.034 0.000 2.017 511 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 511 L C 2.357 179.224 176.870 -0.004 0.000 1.073 511 L CA 1.079 55.917 54.840 -0.004 0.000 0.745 511 L CB -0.459 41.583 42.059 -0.027 0.000 0.894 511 L HN 0.166 nan 8.230 nan 0.000 0.432 512 L N -0.285 120.922 121.223 -0.026 0.000 2.079 512 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 512 L C 2.849 179.712 176.870 -0.011 0.000 1.081 512 L CA 1.581 56.409 54.840 -0.020 0.000 0.752 512 L CB -0.636 41.401 42.059 -0.037 0.000 0.896 512 L HN 0.429 nan 8.230 nan 0.000 0.433 513 S N -0.392 115.301 115.700 -0.013 0.000 2.447 513 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 513 S C 1.991 176.594 174.600 0.005 0.000 1.006 513 S CA 0.612 58.808 58.200 -0.007 0.000 0.957 513 S CB -0.278 62.916 63.200 -0.010 0.000 0.773 513 S HN 0.397 nan 8.310 nan 0.000 0.507 514 R N 1.108 121.617 120.500 0.014 0.000 2.240 514 R HA 0.289 4.628 4.340 -0.001 0.000 0.203 514 R C 1.489 177.805 176.300 0.026 0.000 1.011 514 R CA 0.409 56.525 56.100 0.025 0.000 1.007 514 R CB -0.563 29.762 30.300 0.042 0.000 0.911 514 R HN 0.590 nan 8.270 nan 0.000 0.468 515 G N -0.247 108.566 108.800 0.021 0.000 2.752 515 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.234 515 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.234 515 G C 0.450 175.368 174.900 0.030 0.000 1.367 515 G CA -0.396 44.716 45.100 0.021 0.000 0.879 515 G HN 0.608 nan 8.290 nan 0.000 0.563 516 G N -0.833 107.984 108.800 0.028 0.000 2.614 516 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.303 516 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.303 516 G C 1.203 176.124 174.900 0.036 0.000 1.270 516 G CA 1.506 46.624 45.100 0.031 0.000 0.988 516 G HN 1.456 nan 8.290 nan 0.000 0.551 517 R N 0.326 120.852 120.500 0.044 0.000 2.092 517 R HA 0.107 4.446 4.340 -0.001 0.000 0.231 517 R C 3.254 179.595 176.300 0.068 0.000 1.119 517 R CA 1.825 57.955 56.100 0.051 0.000 0.970 517 R CB -0.609 29.731 30.300 0.066 0.000 0.864 517 R HN 0.680 nan 8.270 nan 0.000 0.440 518 A N 1.482 124.352 122.820 0.084 0.000 1.892 518 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 518 A C 2.392 180.004 177.584 0.047 0.000 1.188 518 A CA 1.960 54.052 52.037 0.092 0.000 0.631 518 A CB -0.750 18.307 19.000 0.096 0.000 0.822 518 A HN 0.412 nan 8.150 nan 0.000 0.447 519 A N -0.371 122.472 122.820 0.038 0.000 1.933 519 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 519 A C 2.107 179.713 177.584 0.037 0.000 1.175 519 A CA 1.471 53.523 52.037 0.025 0.000 0.628 519 A CB -0.599 18.413 19.000 0.020 0.000 0.814 519 A HN 0.525 nan 8.150 nan 0.000 0.444 520 I N -0.694 119.905 120.570 0.049 0.000 2.286 520 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 520 I C 2.457 178.609 176.117 0.058 0.000 1.115 520 I CA 0.992 62.341 61.300 0.082 0.000 1.392 520 I CB -0.490 37.510 38.000 -0.000 0.000 1.065 520 I HN 0.379 nan 8.210 nan 0.000 0.418 521 C N 0.879 120.179 119.300 0.000 0.000 2.413 521 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 521 C C 3.009 177.974 174.990 -0.042 0.000 1.236 521 C CA 1.152 60.119 59.018 -0.085 0.000 1.735 521 C CB -1.759 25.870 27.740 -0.184 0.000 2.031 521 C HN 0.673 nan 8.230 nan 0.000 0.474 522 G N 0.184 108.991 108.800 0.012 0.000 2.446 522 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 522 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 522 G C 1.616 176.541 174.900 0.043 0.000 1.168 522 G CA 1.238 46.381 45.100 0.070 0.000 0.771 522 G HN 0.649 nan 8.290 nan 0.000 0.551 523 K N -0.872 119.521 120.400 -0.012 0.000 2.002 523 K HA -0.087 4.232 4.320 -0.001 0.000 0.209 523 K C 2.260 178.723 176.600 -0.228 0.000 1.048 523 K CA 1.299 57.515 56.287 -0.119 0.000 0.930 523 K CB -0.300 32.124 32.500 -0.126 0.000 0.714 523 K HN 0.393 nan 8.250 nan 0.000 0.438 524 Y N 0.642 120.778 120.300 -0.273 0.000 2.301 524 Y HA 0.036 4.586 4.550 -0.001 0.000 0.295 524 Y C 1.974 177.639 175.900 -0.393 0.000 1.119 524 Y CA 0.734 58.525 58.100 -0.514 0.000 1.162 524 Y CB 0.051 37.912 38.460 -0.998 0.000 1.046 524 Y HN -0.033 nan 8.280 nan 0.000 0.538 525 L N -1.872 119.247 121.223 -0.173 0.000 2.291 525 L HA -0.108 4.231 4.340 -0.001 0.000 0.214 525 L C 0.613 177.229 176.870 -0.422 0.000 1.120 525 L CA 1.186 55.870 54.840 -0.261 0.000 0.799 525 L CB -0.259 41.473 42.059 -0.546 0.000 0.925 525 L HN 0.172 nan 8.230 nan 0.000 0.446 526 F N -1.650 118.256 119.950 -0.074 0.000 2.735 526 F HA 0.187 4.713 4.527 -0.001 0.000 0.308 526 F C 1.598 177.084 175.800 -0.522 0.000 1.112 526 F CA -0.414 57.327 58.000 -0.432 0.000 1.235 526 F CB -0.409 38.355 39.000 -0.393 0.000 1.027 526 F HN -0.092 nan 8.300 nan 0.000 0.528 527 N N 1.145 119.769 118.700 -0.127 0.000 2.272 527 N HA -0.202 4.537 4.740 -0.001 0.000 0.185 527 N C 2.024 177.505 175.510 -0.049 0.000 1.014 527 N CA 1.707 54.699 53.050 -0.097 0.000 0.870 527 N CB -0.218 38.232 38.487 -0.062 0.000 0.975 527 N HN 0.539 nan 8.380 nan 0.000 0.433 528 W N -0.309 121.034 121.300 0.071 0.000 2.421 528 W HA 0.045 4.703 4.660 -0.002 0.000 0.270 528 W C 1.223 177.795 176.519 0.088 0.000 1.233 528 W CA 0.742 58.135 57.345 0.080 0.000 1.226 528 W CB -0.857 28.663 29.460 0.100 0.000 1.121 528 W HN 0.056 nan 8.180 nan 0.000 0.579 529 A N 1.324 123.803 122.820 -0.568 0.000 2.208 529 A HA 0.265 4.584 4.320 -0.001 0.000 0.209 529 A C 0.832 178.281 177.584 -0.224 0.000 1.161 529 A CA 0.978 52.672 52.037 -0.571 0.000 0.782 529 A CB -0.739 17.645 19.000 -1.028 0.000 0.816 529 A HN 0.174 nan 8.150 nan 0.000 0.477 530 V N -3.884 115.938 119.914 -0.154 0.000 2.769 530 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 530 V C 0.862 176.926 176.094 -0.051 0.000 1.061 530 V CA -0.722 61.519 62.300 -0.099 0.000 0.931 530 V CB 1.605 33.361 31.823 -0.112 0.000 1.010 530 V HN 0.328 nan 8.190 nan 0.000 0.433 531 R N 1.689 122.163 120.500 -0.043 0.000 2.093 531 R HA 0.059 4.399 4.340 -0.001 0.000 0.224 531 R C 0.656 176.933 176.300 -0.039 0.000 1.101 531 R CA 1.352 57.433 56.100 -0.032 0.000 0.979 531 R CB -0.035 30.248 30.300 -0.028 0.000 0.877 531 R HN 0.863 nan 8.270 nan 0.000 0.441 532 T N 2.293 116.819 114.554 -0.046 0.000 2.875 532 T HA 0.218 4.567 4.350 -0.001 0.000 0.307 532 T C -0.655 174.010 174.700 -0.058 0.000 1.013 532 T CA -0.193 61.878 62.100 -0.047 0.000 0.970 532 T CB 0.906 69.747 68.868 -0.044 0.000 0.986 532 T HN 0.117 nan 8.240 nan 0.000 0.536 533 K N 2.561 122.927 120.400 -0.057 0.000 2.144 533 K HA 0.491 4.810 4.320 -0.001 0.000 0.270 533 K C 0.014 176.566 176.600 -0.080 0.000 1.005 533 K CA -0.690 55.556 56.287 -0.069 0.000 0.932 533 K CB 1.189 33.655 32.500 -0.057 0.000 1.021 533 K HN 0.419 nan 8.250 nan 0.000 0.462 534 L N 2.469 123.626 121.223 -0.109 0.000 2.418 534 L HA 0.226 4.566 4.340 -0.001 0.000 0.265 534 L C 0.255 177.040 176.870 -0.142 0.000 1.143 534 L CA -0.495 54.267 54.840 -0.130 0.000 0.809 534 L CB 0.509 42.464 42.059 -0.172 0.000 1.124 534 L HN 0.397 nan 8.230 nan 0.000 0.456 535 K N 3.567 123.894 120.400 -0.123 0.000 2.312 535 K HA 0.373 4.692 4.320 -0.001 0.000 0.287 535 K C -0.928 175.577 176.600 -0.158 0.000 1.062 535 K CA -0.185 56.042 56.287 -0.099 0.000 0.934 535 K CB 0.726 33.194 32.500 -0.055 0.000 1.027 535 K HN 0.432 nan 8.250 nan 0.000 0.478 536 L N 4.287 125.422 121.223 -0.147 0.000 2.287 536 L HA 0.169 4.508 4.340 -0.001 0.000 0.280 536 L C 0.574 177.489 176.870 0.074 0.000 1.055 536 L CA -0.628 54.089 54.840 -0.205 0.000 0.863 536 L CB 0.632 42.568 42.059 -0.206 0.000 1.245 536 L HN 0.733 nan 8.230 nan 0.000 0.432 537 T N 0.353 114.992 114.554 0.142 0.000 2.918 537 T HA 0.487 4.836 4.350 -0.001 0.000 0.283 537 T C -2.502 172.343 174.700 0.242 0.000 1.001 537 T CA -2.208 59.991 62.100 0.165 0.000 1.041 537 T CB 1.173 70.106 68.868 0.108 0.000 1.028 537 T HN 0.148 nan 8.240 nan 0.000 0.511 538 P HA 0.136 nan 4.420 nan 0.000 0.263 538 P C -0.452 176.879 177.300 0.051 0.000 1.175 538 P CA 0.070 63.234 63.100 0.107 0.000 0.761 538 P CB 0.070 31.810 31.700 0.067 0.000 0.794 539 I N 2.409 122.956 120.570 -0.039 0.000 2.396 539 I HA 0.074 4.243 4.170 -0.001 0.000 0.289 539 I C 1.618 177.693 176.117 -0.069 0.000 1.056 539 I CA -0.145 61.071 61.300 -0.139 0.000 1.365 539 I CB 0.993 38.801 38.000 -0.319 0.000 1.407 539 I HN 0.423 nan 8.210 nan 0.000 0.509 540 A N 5.929 128.721 122.820 -0.045 0.000 1.917 540 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 540 A C 2.420 179.981 177.584 -0.038 0.000 1.182 540 A CA 2.043 54.063 52.037 -0.028 0.000 0.633 540 A CB -0.568 18.422 19.000 -0.015 0.000 0.819 540 A HN 0.863 nan 8.150 nan 0.000 0.448 541 A N -0.314 122.475 122.820 -0.053 0.000 2.024 541 A HA 0.140 4.459 4.320 -0.001 0.000 0.220 541 A C 2.429 179.977 177.584 -0.059 0.000 1.164 541 A CA 1.988 53.995 52.037 -0.051 0.000 0.643 541 A CB -0.900 18.068 19.000 -0.053 0.000 0.806 541 A HN 1.100 nan 8.150 nan 0.000 0.451 542 A N -0.285 122.497 122.820 -0.063 0.000 1.883 542 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 542 A C 2.443 179.989 177.584 -0.064 0.000 1.186 542 A CA 1.993 53.992 52.037 -0.063 0.000 0.624 542 A CB -1.471 17.503 19.000 -0.044 0.000 0.822 542 A HN 0.803 nan 8.150 nan 0.000 0.444 543 G N -1.199 107.572 108.800 -0.047 0.000 2.450 543 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 543 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 543 G C 1.436 176.306 174.900 -0.050 0.000 1.130 543 G CA 1.025 46.100 45.100 -0.043 0.000 0.760 543 G HN 0.539 nan 8.290 nan 0.000 0.557 544 Q N -0.211 119.558 119.800 -0.051 0.000 2.398 544 Q HA 0.210 4.549 4.340 -0.001 0.000 0.204 544 Q C 1.166 177.126 176.000 -0.067 0.000 0.932 544 Q CA -0.074 55.700 55.803 -0.048 0.000 0.916 544 Q CB -0.034 28.682 28.738 -0.036 0.000 1.024 544 Q HN 0.404 nan 8.270 nan 0.000 0.504 545 L N 2.959 124.126 121.223 -0.093 0.000 2.513 545 L HA -0.006 4.333 4.340 -0.001 0.000 0.272 545 L C 0.397 177.170 176.870 -0.162 0.000 1.187 545 L CA -0.140 54.619 54.840 -0.135 0.000 0.895 545 L CB 0.163 42.105 42.059 -0.195 0.000 1.147 545 L HN -0.057 nan 8.230 nan 0.000 0.483 546 D N 5.059 125.373 120.400 -0.143 0.000 2.393 546 D HA 0.174 4.813 4.640 -0.001 0.000 0.232 546 D C 0.347 176.495 176.300 -0.253 0.000 1.192 546 D CA -0.004 53.912 54.000 -0.141 0.000 0.882 546 D CB 0.676 41.436 40.800 -0.067 0.000 1.038 546 D HN 0.361 nan 8.370 nan 0.000 0.499 547 L N 2.663 123.659 121.223 -0.378 0.000 2.872 547 L HA 0.133 4.472 4.340 -0.001 0.000 0.245 547 L C 0.849 177.534 176.870 -0.309 0.000 1.211 547 L CA -0.429 53.960 54.840 -0.751 0.000 1.013 547 L CB -0.171 41.316 42.059 -0.955 0.000 1.326 547 L HN 0.266 nan 8.230 nan 0.000 0.525 548 S N -0.177 115.464 115.700 -0.099 0.000 2.549 548 S HA 0.333 4.802 4.470 -0.001 0.000 0.286 548 S C 1.387 176.053 174.600 0.111 0.000 1.314 548 S CA 0.333 58.538 58.200 0.010 0.000 1.062 548 S CB 1.201 64.400 63.200 -0.002 0.000 0.865 548 S HN 0.588 nan 8.310 nan 0.000 0.498 549 G N 2.326 111.203 108.800 0.128 0.000 2.205 549 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.261 549 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.261 549 G C 0.495 175.589 174.900 0.323 0.000 0.980 549 G CA 0.371 45.569 45.100 0.163 0.000 0.632 549 G HN 0.724 nan 8.290 nan 0.000 0.533 550 W N -0.031 121.180 121.300 -0.149 0.000 2.388 550 W HA 0.422 5.082 4.660 -0.001 0.000 0.294 550 W C 1.163 177.246 176.519 -0.726 0.000 1.212 550 W CA 1.236 58.234 57.345 -0.578 0.000 1.271 550 W CB -0.320 28.452 29.460 -1.146 0.000 1.126 550 W HN 0.241 nan 8.180 nan 0.000 0.535 551 F N -0.681 119.474 119.950 0.342 0.000 2.564 551 F HA 0.303 4.828 4.527 -0.002 0.000 0.329 551 F C 0.876 176.823 175.800 0.245 0.000 1.458 551 F CA -0.555 57.623 58.000 0.296 0.000 1.117 551 F CB 0.021 39.146 39.000 0.209 0.000 1.383 551 F HN -0.389 nan 8.300 nan 0.000 0.571 552 T N -0.326 114.453 114.554 0.375 0.000 3.114 552 T HA 0.643 4.992 4.350 -0.001 0.000 0.240 552 T C 0.654 175.528 174.700 0.290 0.000 0.983 552 T CA 0.692 62.958 62.100 0.277 0.000 1.151 552 T CB 0.458 69.469 68.868 0.238 0.000 0.974 552 T HN 0.280 nan 8.240 nan 0.000 0.442 553 A N 0.170 123.126 122.820 0.228 0.000 2.602 553 A HA 0.743 5.062 4.320 -0.001 0.000 0.290 553 A C -0.361 176.942 177.584 -0.468 0.000 1.114 553 A CA -0.397 51.635 52.037 -0.008 0.000 0.683 553 A CB 0.777 19.579 19.000 -0.329 0.000 1.281 553 A HN 0.338 nan 8.150 nan 0.000 0.416 554 G N -1.364 106.876 108.800 -0.934 0.000 2.400 554 G HA2 0.530 4.489 3.960 -0.001 0.000 0.301 554 G HA3 0.530 4.489 3.960 -0.001 0.000 0.301 554 G C -0.799 173.484 174.900 -1.029 0.000 1.154 554 G CA -0.036 44.136 45.100 -1.547 0.000 0.852 554 G HN 0.613 nan 8.290 nan 0.000 0.511 555 Y N 0.531 120.611 120.300 -0.365 0.000 2.779 555 Y HA 0.294 4.842 4.550 -0.002 0.000 0.251 555 Y C 1.364 177.182 175.900 -0.136 0.000 1.145 555 Y CA -0.723 57.265 58.100 -0.187 0.000 1.201 555 Y CB 0.466 38.835 38.460 -0.151 0.000 1.281 555 Y HN 0.509 nan 8.280 nan 0.000 0.563 556 S N 0.551 116.225 115.700 -0.043 0.000 2.546 556 S HA 0.343 4.812 4.470 -0.001 0.000 0.290 556 S C 1.440 176.059 174.600 0.033 0.000 1.290 556 S CA 1.463 59.666 58.200 0.005 0.000 1.069 556 S CB 0.198 63.405 63.200 0.011 0.000 0.846 556 S HN 1.019 nan 8.310 nan 0.000 0.495 557 G N 3.461 112.284 108.800 0.038 0.000 2.234 557 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.260 557 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.260 557 G C 0.804 175.742 174.900 0.063 0.000 0.987 557 G CA 0.362 45.494 45.100 0.054 0.000 0.625 557 G HN 1.370 nan 8.290 nan 0.000 0.532 558 G N -0.164 108.677 108.800 0.070 0.000 3.189 558 G HA2 0.416 4.375 3.960 -0.001 0.000 0.225 558 G HA3 0.416 4.375 3.960 -0.001 0.000 0.225 558 G C 0.424 175.360 174.900 0.060 0.000 1.159 558 G CA 1.167 46.327 45.100 0.099 0.000 0.763 558 G HN 1.190 nan 8.290 nan 0.000 0.549 559 D N -0.453 119.949 120.400 0.004 0.000 2.716 559 D HA -0.161 4.478 4.640 -0.001 0.000 0.239 559 D C -0.117 176.141 176.300 -0.069 0.000 1.125 559 D CA 0.351 54.331 54.000 -0.035 0.000 0.681 559 D CB -1.186 39.608 40.800 -0.009 0.000 1.070 559 D HN 0.113 nan 8.370 nan 0.000 0.432 560 I N 1.269 121.759 120.570 -0.134 0.000 2.441 560 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 560 I C -0.087 175.840 176.117 -0.316 0.000 0.994 560 I CA -0.794 60.341 61.300 -0.274 0.000 1.144 560 I CB 1.241 38.934 38.000 -0.513 0.000 1.314 560 I HN 0.087 nan 8.210 nan 0.000 0.445 561 Y N 5.856 125.903 120.300 -0.421 0.000 2.350 561 Y HA 0.460 5.010 4.550 -0.001 0.000 0.338 561 Y C -0.690 174.987 175.900 -0.371 0.000 0.961 561 Y CA -0.484 57.368 58.100 -0.413 0.000 1.100 561 Y CB 1.110 39.410 38.460 -0.268 0.000 1.179 561 Y HN 0.563 nan 8.280 nan 0.000 0.454 562 H N 3.471 121.852 119.070 -1.148 0.000 2.529 562 H HA 0.770 5.327 4.556 0.001 0.000 0.348 562 H C -0.623 174.163 175.328 -0.904 0.000 1.152 562 H CA -0.518 54.969 56.048 -0.935 0.000 1.202 562 H CB 1.795 30.931 29.762 -1.044 0.000 1.562 562 H HN 0.770 nan 8.280 nan 0.000 0.515 563 S N 0.000 115.502 115.700 -0.329 0.000 2.498 563 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 563 S CA 0.000 58.084 58.200 -0.194 0.000 1.107 563 S CB 0.000 63.089 63.200 -0.184 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517