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 3fh6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVF QSYALYPHLS VAENMSFGLK DATA SEQUENCE LAGAKKEVIN QRVNQVAEVL QLAHLLDRKP KALSGGQRQR VAIGRTLVAE DATA SEQUENCE PSVFLLDEPL SNLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV AS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.636 177.584 0.087 0.000 1.274 2 A CA 0.000 52.087 52.037 0.082 0.000 0.836 2 A CB 0.000 19.044 19.000 0.074 0.000 0.831 3 S N 0.585 116.335 115.700 0.082 0.000 3.902 3 S HA 0.297 4.767 4.470 -0.000 0.000 0.176 3 S C 0.640 175.273 174.600 0.055 0.000 1.153 3 S CA 0.356 58.603 58.200 0.079 0.000 0.954 3 S CB -1.297 61.946 63.200 0.071 0.000 1.530 3 S HN 2.123 nan 8.310 nan 0.000 0.445 4 V N 1.991 121.945 119.914 0.067 0.000 3.484 4 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 4 V C -0.166 175.950 176.094 0.036 0.000 1.116 4 V CA 0.542 62.886 62.300 0.073 0.000 1.187 4 V CB 0.754 32.624 31.823 0.078 0.000 1.062 4 V HN 1.058 nan 8.190 nan 0.000 0.489 5 Q N 2.571 122.413 119.800 0.069 0.000 2.975 5 Q HA 0.615 4.954 4.340 -0.000 0.000 0.324 5 Q C -2.250 173.814 176.000 0.106 0.000 0.830 5 Q CA -1.047 54.772 55.803 0.028 0.000 0.818 5 Q CB 1.302 29.989 28.738 -0.085 0.000 1.440 5 Q HN 0.565 nan 8.270 nan 0.000 0.475 6 L N -0.664 120.601 121.223 0.070 0.000 2.720 6 L HA 0.573 4.913 4.340 -0.000 0.000 0.261 6 L C -1.699 175.218 176.870 0.079 0.000 1.046 6 L CA -0.284 54.627 54.840 0.118 0.000 0.886 6 L CB 2.587 44.701 42.059 0.090 0.000 1.493 6 L HN 0.791 nan 8.230 nan 0.000 0.407 7 Q N 0.842 120.702 119.800 0.100 0.000 2.380 7 Q HA 0.393 4.733 4.340 -0.000 0.000 0.245 7 Q C -0.830 175.203 176.000 0.056 0.000 0.893 7 Q CA -0.680 55.164 55.803 0.069 0.000 0.922 7 Q CB 1.579 30.377 28.738 0.099 0.000 1.432 7 Q HN 0.583 nan 8.270 nan 0.000 0.434 8 N N 0.118 118.834 118.700 0.027 0.000 2.696 8 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 8 N C -0.237 175.279 175.510 0.010 0.000 1.090 8 N CA 0.839 53.897 53.050 0.013 0.000 0.716 8 N CB -0.885 37.610 38.487 0.014 0.000 1.020 8 N HN 0.351 nan 8.380 nan 0.000 0.548 9 V N -0.374 119.548 119.914 0.014 0.000 3.376 9 V HA 0.356 4.476 4.120 -0.000 0.000 0.303 9 V C 1.216 177.297 176.094 -0.021 0.000 1.100 9 V CA 0.321 62.622 62.300 0.002 0.000 1.126 9 V CB 1.462 33.293 31.823 0.013 0.000 1.085 9 V HN 0.389 nan 8.190 nan 0.000 0.480 10 T N 0.989 115.517 114.554 -0.044 0.000 2.686 10 T HA 0.586 4.936 4.350 -0.000 0.000 0.308 10 T C -0.947 173.686 174.700 -0.111 0.000 1.667 10 T CA -0.963 61.097 62.100 -0.068 0.000 0.987 10 T CB 2.059 70.893 68.868 -0.056 0.000 1.652 10 T HN 0.880 nan 8.240 nan 0.000 0.496 11 K N -0.695 119.617 120.400 -0.147 0.000 2.711 11 K HA 0.733 5.053 4.320 -0.000 0.000 0.294 11 K C -2.334 174.122 176.600 -0.239 0.000 1.037 11 K CA -0.462 55.686 56.287 -0.232 0.000 0.858 11 K CB 1.701 33.983 32.500 -0.363 0.000 1.521 11 K HN 1.211 nan 8.250 nan 0.000 0.386 12 A N 1.623 124.265 122.820 -0.297 0.000 2.045 12 A HA 0.253 4.573 4.320 -0.000 0.000 0.298 12 A C -1.972 175.554 177.584 -0.097 0.000 1.052 12 A CA -0.615 51.308 52.037 -0.191 0.000 0.961 12 A CB -0.457 18.494 19.000 -0.082 0.000 1.350 12 A HN 0.673 nan 8.150 nan 0.000 0.352 13 W N 3.396 124.697 121.300 0.001 0.000 1.664 13 W HA 0.300 4.960 4.660 -0.000 0.000 0.545 13 W C 1.496 178.015 176.519 -0.001 0.000 0.677 13 W CA 1.628 58.973 57.345 0.001 0.000 2.314 13 W CB -0.116 29.345 29.460 0.001 0.000 1.370 13 W HN 1.648 nan 8.180 nan 0.000 0.206 14 G N 0.716 109.621 108.800 0.175 0.000 2.889 14 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.308 14 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.308 14 G C 1.272 176.213 174.900 0.069 0.000 1.248 14 G CA 0.621 45.783 45.100 0.103 0.000 0.982 14 G HN 0.379 nan 8.290 nan 0.000 0.571 15 E N 0.979 121.223 120.200 0.072 0.000 2.028 15 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 15 E C 2.015 178.645 176.600 0.049 0.000 0.988 15 E CA 1.364 57.793 56.400 0.049 0.000 0.799 15 E CB -0.587 29.140 29.700 0.045 0.000 0.755 15 E HN 0.629 nan 8.360 nan 0.000 0.447 16 V N 3.397 123.364 119.914 0.088 0.000 2.358 16 V HA -0.083 4.037 4.120 -0.000 0.000 0.234 16 V C 0.544 176.656 176.094 0.029 0.000 1.239 16 V CA 0.114 62.472 62.300 0.096 0.000 1.343 16 V CB -0.885 31.062 31.823 0.208 0.000 1.377 16 V HN -0.021 nan 8.190 nan 0.000 0.487 17 V N 4.482 124.389 119.914 -0.012 0.000 2.220 17 V HA -0.037 4.083 4.120 -0.000 0.000 0.236 17 V C 1.402 177.451 176.094 -0.075 0.000 1.314 17 V CA 0.725 62.989 62.300 -0.060 0.000 1.349 17 V CB 0.186 31.982 31.823 -0.045 0.000 1.428 17 V HN 0.689 nan 8.190 nan 0.000 0.495 18 V N 3.558 123.396 119.914 -0.126 0.000 2.229 18 V HA -0.100 4.020 4.120 -0.000 0.000 0.243 18 V C 1.607 177.642 176.094 -0.098 0.000 1.042 18 V CA 1.726 63.965 62.300 -0.102 0.000 1.000 18 V CB 0.443 32.187 31.823 -0.132 0.000 0.637 18 V HN 0.812 nan 8.190 nan 0.000 0.446 19 S N 0.100 115.717 115.700 -0.139 0.000 2.596 19 S HA 0.308 4.778 4.470 -0.000 0.000 0.260 19 S C -0.014 174.541 174.600 -0.074 0.000 1.336 19 S CA 0.047 58.191 58.200 -0.094 0.000 0.993 19 S CB 0.767 63.900 63.200 -0.112 0.000 0.923 19 S HN 0.454 nan 8.310 nan 0.000 0.567 20 K N 1.891 122.260 120.400 -0.052 0.000 3.072 20 K HA 0.108 4.428 4.320 -0.000 0.000 0.216 20 K C -1.082 175.498 176.600 -0.034 0.000 1.253 20 K CA -0.115 56.145 56.287 -0.045 0.000 0.891 20 K CB -0.538 31.934 32.500 -0.046 0.000 1.224 20 K HN 0.686 nan 8.250 nan 0.000 0.570 21 D N 2.242 122.624 120.400 -0.030 0.000 2.686 21 D HA -0.257 4.383 4.640 -0.000 0.000 0.235 21 D C 0.366 176.657 176.300 -0.015 0.000 1.160 21 D CA 1.220 55.208 54.000 -0.019 0.000 0.645 21 D CB -1.870 38.919 40.800 -0.018 0.000 1.039 21 D HN 0.641 nan 8.370 nan 0.000 0.423 22 I N -4.067 116.495 120.570 -0.012 0.000 3.473 22 I HA 0.337 4.507 4.170 -0.000 0.000 0.251 22 I C 0.482 176.597 176.117 -0.004 0.000 1.240 22 I CA -0.216 61.078 61.300 -0.010 0.000 1.030 22 I CB 0.357 38.357 38.000 -0.000 0.000 1.541 22 I HN 0.083 nan 8.210 nan 0.000 0.805 23 N N 0.503 119.197 118.700 -0.010 0.000 3.127 23 N HA 0.704 5.444 4.740 -0.000 0.000 0.239 23 N C -1.348 174.146 175.510 -0.026 0.000 1.407 23 N CA -0.518 52.526 53.050 -0.009 0.000 0.891 23 N CB 2.095 40.573 38.487 -0.015 0.000 1.447 23 N HN 0.666 nan 8.380 nan 0.000 0.507 24 L N -0.434 120.771 121.223 -0.030 0.000 3.176 24 L HA 0.394 4.734 4.340 -0.000 0.000 0.294 24 L C -1.574 175.248 176.870 -0.080 0.000 0.981 24 L CA -0.616 54.193 54.840 -0.052 0.000 1.015 24 L CB 1.881 43.919 42.059 -0.035 0.000 1.591 24 L HN 0.452 nan 8.230 nan 0.000 0.371 25 D N 1.384 121.707 120.400 -0.127 0.000 3.250 25 D HA 0.278 4.917 4.640 -0.000 0.000 0.252 25 D C -0.969 175.080 176.300 -0.419 0.000 1.342 25 D CA -0.132 53.714 54.000 -0.258 0.000 0.807 25 D CB 0.846 41.474 40.800 -0.287 0.000 1.449 25 D HN 0.283 nan 8.370 nan 0.000 0.610 26 I N 3.273 123.733 120.570 -0.183 0.000 2.532 26 I HA 0.039 4.209 4.170 -0.000 0.000 0.302 26 I C 0.824 176.942 176.117 0.001 0.000 1.176 26 I CA -0.134 61.138 61.300 -0.046 0.000 1.975 26 I CB -1.071 36.969 38.000 0.067 0.000 1.536 26 I HN 0.111 nan 8.210 nan 0.000 0.919 27 H N 0.934 120.032 119.070 0.046 0.000 2.830 27 H HA 0.170 4.726 4.556 -0.000 0.000 0.382 27 H C 0.738 176.103 175.328 0.061 0.000 1.423 27 H CA -0.587 55.486 56.048 0.043 0.000 1.464 27 H CB 0.144 29.926 29.762 0.033 0.000 1.495 27 H HN 0.425 nan 8.280 nan 0.000 0.617 28 E N -0.312 120.009 120.200 0.202 0.000 2.455 28 E HA 0.115 4.465 4.350 -0.000 0.000 0.259 28 E C 1.585 178.269 176.600 0.139 0.000 1.245 28 E CA 1.132 57.615 56.400 0.139 0.000 1.013 28 E CB -0.369 29.390 29.700 0.098 0.000 0.978 28 E HN 0.837 nan 8.360 nan 0.000 0.479 29 G N 0.877 109.754 108.800 0.129 0.000 2.343 29 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.264 29 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.264 29 G C 0.455 175.520 174.900 0.275 0.000 0.989 29 G CA 0.993 46.183 45.100 0.149 0.000 0.627 29 G HN 0.564 nan 8.290 nan 0.000 0.549 30 E N -1.276 119.069 120.200 0.243 0.000 2.585 30 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 30 E C -0.443 176.321 176.600 0.273 0.000 1.383 30 E CA -0.028 56.532 56.400 0.265 0.000 1.029 30 E CB 0.297 30.134 29.700 0.228 0.000 1.044 30 E HN 0.393 nan 8.360 nan 0.000 0.595 31 F N 0.851 120.801 119.950 0.000 0.000 2.946 31 F HA 0.174 4.701 4.527 -0.000 0.000 0.399 31 F C -1.083 174.692 175.800 -0.041 0.000 1.269 31 F CA -0.352 57.563 58.000 -0.141 0.000 1.165 31 F CB -0.210 38.410 39.000 -0.632 0.000 2.380 31 F HN 0.083 nan 8.300 nan 0.000 0.589 32 V N 2.057 122.118 119.914 0.245 0.000 3.546 32 V HA 0.605 4.725 4.120 -0.000 0.000 0.296 32 V C 0.100 176.405 176.094 0.352 0.000 1.082 32 V CA 0.097 62.558 62.300 0.269 0.000 1.086 32 V CB 1.390 33.373 31.823 0.265 0.000 1.174 32 V HN 0.571 nan 8.190 nan 0.000 0.464 33 V N -1.219 118.917 119.914 0.370 0.000 2.882 33 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 33 V C -1.109 175.290 176.094 0.509 0.000 1.273 33 V CA -0.882 61.672 62.300 0.423 0.000 0.949 33 V CB 1.133 33.051 31.823 0.158 0.000 1.071 33 V HN 0.581 nan 8.190 nan 0.000 0.432 34 F N 3.828 123.830 119.950 0.087 0.000 2.375 34 F HA 0.960 5.487 4.527 -0.000 0.000 0.317 34 F C 0.468 176.327 175.800 0.097 0.000 1.124 34 F CA -0.551 57.498 58.000 0.082 0.000 1.050 34 F CB 2.001 41.042 39.000 0.068 0.000 1.314 34 F HN 0.789 nan 8.300 nan 0.000 0.511 35 V N -1.550 118.549 119.914 0.309 0.000 3.062 35 V HA 0.831 4.951 4.120 -0.000 0.000 0.261 35 V C -0.748 175.523 176.094 0.296 0.000 1.772 35 V CA -0.779 61.696 62.300 0.292 0.000 0.967 35 V CB 0.722 32.728 31.823 0.305 0.000 1.331 35 V HN 1.276 nan 8.190 nan 0.000 0.459 36 G N 0.985 109.997 108.800 0.354 0.000 2.315 36 G HA2 0.720 4.680 3.960 -0.000 0.000 0.294 36 G HA3 0.720 4.680 3.960 -0.000 0.000 0.294 36 G C -3.574 171.479 174.900 0.254 0.000 1.300 36 G CA -0.014 45.081 45.100 -0.008 0.000 0.843 36 G HN 0.867 nan 8.290 nan 0.000 0.527 37 P HA 0.419 nan 4.420 nan 0.000 0.277 37 P C 0.562 178.011 177.300 0.248 0.000 1.276 37 P CA -0.131 63.116 63.100 0.244 0.000 0.788 37 P CB 1.005 32.793 31.700 0.147 0.000 1.114 38 S N -1.549 114.294 115.700 0.239 0.000 2.617 38 S HA 0.369 4.839 4.470 -0.000 0.000 0.255 38 S C 1.525 176.209 174.600 0.140 0.000 1.318 38 S CA 0.870 59.194 58.200 0.207 0.000 0.978 38 S CB -1.225 62.073 63.200 0.164 0.000 0.961 38 S HN 0.900 nan 8.310 nan 0.000 0.582 39 G N -0.463 108.408 108.800 0.118 0.000 2.196 39 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 39 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 39 G C 1.317 176.272 174.900 0.092 0.000 0.975 39 G CA 1.238 46.396 45.100 0.096 0.000 0.648 39 G HN 1.424 nan 8.290 nan 0.000 0.538 40 C N -0.908 118.455 119.300 0.104 0.000 2.413 40 C HA 0.399 4.859 4.460 -0.000 0.000 0.277 40 C C 2.688 177.731 174.990 0.089 0.000 1.265 40 C CA 0.962 60.037 59.018 0.094 0.000 1.752 40 C CB -1.186 26.623 27.740 0.116 0.000 1.998 40 C HN 2.443 nan 8.230 nan 0.000 0.489 41 G N 0.861 109.721 108.800 0.099 0.000 2.176 41 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 41 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 41 G C 0.744 175.696 174.900 0.086 0.000 1.024 41 G CA 0.719 45.881 45.100 0.103 0.000 0.755 41 G HN 0.708 nan 8.290 nan 0.000 0.507 42 K N 0.426 120.880 120.400 0.090 0.000 2.074 42 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 42 K C 2.768 179.384 176.600 0.027 0.000 1.048 42 K CA 1.803 58.146 56.287 0.094 0.000 0.926 42 K CB -0.330 32.230 32.500 0.100 0.000 0.713 42 K HN 0.492 nan 8.250 nan 0.000 0.444 43 S N 0.873 116.586 115.700 0.021 0.000 2.381 43 S HA -0.255 4.215 4.470 -0.000 0.000 0.230 43 S C 2.078 176.686 174.600 0.013 0.000 1.052 43 S CA 2.214 60.415 58.200 0.001 0.000 1.068 43 S CB -1.008 62.215 63.200 0.038 0.000 0.918 43 S HN 0.367 nan 8.310 nan 0.000 0.448 44 T N 3.678 118.267 114.554 0.058 0.000 2.607 44 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 44 T C 1.808 176.510 174.700 0.005 0.000 1.049 44 T CA 1.733 63.867 62.100 0.057 0.000 1.162 44 T CB -0.826 68.067 68.868 0.040 0.000 0.863 44 T HN 0.319 nan 8.240 nan 0.000 0.424 45 L N 0.308 121.534 121.223 0.006 0.000 1.990 45 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 45 L C 2.587 179.420 176.870 -0.061 0.000 1.072 45 L CA 1.190 56.037 54.840 0.011 0.000 0.755 45 L CB -0.997 41.133 42.059 0.120 0.000 0.889 45 L HN 0.183 nan 8.230 nan 0.000 0.432 46 L N 0.100 121.226 121.223 -0.161 0.000 2.013 46 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 46 L C 2.854 179.649 176.870 -0.125 0.000 1.073 46 L CA 1.771 56.475 54.840 -0.227 0.000 0.753 46 L CB -0.493 41.396 42.059 -0.284 0.000 0.890 46 L HN 0.091 nan 8.230 nan 0.000 0.432 47 R N -1.244 119.214 120.500 -0.070 0.000 2.097 47 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 47 R C 2.299 178.595 176.300 -0.006 0.000 1.135 47 R CA 2.287 58.379 56.100 -0.013 0.000 0.934 47 R CB -0.542 29.788 30.300 0.051 0.000 0.846 47 R HN 0.397 nan 8.270 nan 0.000 0.431 48 M N 0.178 119.772 119.600 -0.010 0.000 2.089 48 M HA -0.265 4.215 4.480 -0.000 0.000 0.257 48 M C 2.283 178.575 176.300 -0.012 0.000 1.071 48 M CA 1.899 57.191 55.300 -0.013 0.000 1.096 48 M CB -0.558 32.026 32.600 -0.025 0.000 1.330 48 M HN 0.143 nan 8.290 nan 0.000 0.403 49 I N -0.096 120.463 120.570 -0.017 0.000 2.127 49 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 49 I C 2.728 178.832 176.117 -0.021 0.000 1.075 49 I CA 1.486 62.779 61.300 -0.012 0.000 1.334 49 I CB -0.884 37.104 38.000 -0.020 0.000 1.040 49 I HN 0.269 nan 8.210 nan 0.000 0.405 50 A N 0.019 122.815 122.820 -0.040 0.000 1.841 50 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 50 A C 2.172 179.752 177.584 -0.007 0.000 1.199 50 A CA 2.688 54.703 52.037 -0.037 0.000 0.621 50 A CB -1.081 17.886 19.000 -0.055 0.000 0.835 50 A HN 0.618 nan 8.150 nan 0.000 0.445 51 G N -2.576 106.228 108.800 0.007 0.000 3.302 51 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 51 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 51 G C 0.469 175.392 174.900 0.038 0.000 1.008 51 G CA -0.010 45.100 45.100 0.017 0.000 0.852 51 G HN 0.439 nan 8.290 nan 0.000 0.485 52 L N 1.392 122.652 121.223 0.062 0.000 4.052 52 L HA 0.456 4.796 4.340 -0.000 0.000 0.269 52 L C 0.484 177.413 176.870 0.098 0.000 1.360 52 L CA 0.797 55.692 54.840 0.092 0.000 1.006 52 L CB -0.585 41.566 42.059 0.155 0.000 1.461 52 L HN 0.381 nan 8.230 nan 0.000 0.407 53 E N -0.770 119.479 120.200 0.081 0.000 2.369 53 E HA 0.128 4.478 4.350 -0.000 0.000 0.279 53 E C -0.520 176.113 176.600 0.055 0.000 1.179 53 E CA -0.430 56.033 56.400 0.106 0.000 0.919 53 E CB 0.714 30.492 29.700 0.130 0.000 1.253 53 E HN 0.093 nan 8.360 nan 0.000 0.421 54 T N 0.115 114.700 114.554 0.052 0.000 2.899 54 T HA 0.510 4.859 4.350 -0.000 0.000 0.295 54 T C 0.705 175.379 174.700 -0.045 0.000 1.033 54 T CA -0.424 61.679 62.100 0.006 0.000 1.084 54 T CB 0.266 69.146 68.868 0.020 0.000 0.979 54 T HN 0.320 nan 8.240 nan 0.000 0.532 55 I N 2.763 123.309 120.570 -0.040 0.000 2.261 55 I HA 0.199 4.369 4.170 -0.000 0.000 0.285 55 I C 1.687 177.769 176.117 -0.057 0.000 1.113 55 I CA -0.210 61.060 61.300 -0.051 0.000 1.377 55 I CB -0.711 37.262 38.000 -0.044 0.000 1.530 55 I HN 0.788 nan 8.210 nan 0.000 0.607 56 T N 0.278 114.783 114.554 -0.082 0.000 2.680 56 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 56 T C 0.929 175.596 174.700 -0.054 0.000 1.033 56 T CA 1.677 63.731 62.100 -0.076 0.000 1.152 56 T CB -0.007 68.790 68.868 -0.118 0.000 0.859 56 T HN 0.545 nan 8.240 nan 0.000 0.452 57 S N -2.592 113.077 115.700 -0.051 0.000 2.672 57 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 57 S C 0.358 174.943 174.600 -0.025 0.000 1.171 57 S CA -0.511 57.668 58.200 -0.035 0.000 0.817 57 S CB 1.511 64.692 63.200 -0.033 0.000 1.150 57 S HN 0.748 nan 8.310 nan 0.000 0.478 58 G N 1.303 110.096 108.800 -0.012 0.000 2.564 58 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.273 58 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.273 58 G C -1.309 173.593 174.900 0.004 0.000 1.242 58 G CA 0.697 45.800 45.100 0.006 0.000 0.951 58 G HN 0.787 nan 8.290 nan 0.000 0.564 59 D N -1.428 118.991 120.400 0.032 0.000 2.768 59 D HA 0.666 5.306 4.640 -0.000 0.000 0.327 59 D C -0.622 175.723 176.300 0.076 0.000 1.302 59 D CA 0.364 54.369 54.000 0.008 0.000 0.897 59 D CB 1.471 42.269 40.800 -0.003 0.000 1.420 59 D HN 1.432 nan 8.370 nan 0.000 0.494 60 L N -1.727 119.493 121.223 -0.006 0.000 2.710 60 L HA 0.770 5.110 4.340 -0.000 0.000 0.260 60 L C -2.137 174.734 176.870 0.002 0.000 0.993 60 L CA -0.528 54.411 54.840 0.165 0.000 0.877 60 L CB 1.787 43.891 42.059 0.075 0.000 1.461 60 L HN 0.353 nan 8.230 nan 0.000 0.413 61 F N 1.511 121.463 119.950 0.003 0.000 2.726 61 F HA 0.765 5.292 4.527 -0.000 0.000 0.324 61 F C -0.296 175.509 175.800 0.009 0.000 1.140 61 F CA -0.808 57.195 58.000 0.005 0.000 0.964 61 F CB 1.835 40.837 39.000 0.004 0.000 1.399 61 F HN 0.382 nan 8.300 nan 0.000 0.491 62 I N 1.330 122.041 120.570 0.234 0.000 2.878 62 I HA 0.456 4.626 4.170 -0.000 0.000 0.286 62 I C 0.187 176.379 176.117 0.125 0.000 1.593 62 I CA -0.204 61.176 61.300 0.133 0.000 0.806 62 I CB 0.646 38.695 38.000 0.081 0.000 1.811 62 I HN 0.855 nan 8.210 nan 0.000 0.593 63 G N 2.814 111.692 108.800 0.130 0.000 2.525 63 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.248 63 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.248 63 G C 0.001 174.982 174.900 0.135 0.000 1.238 63 G CA -0.291 44.867 45.100 0.098 0.000 0.926 63 G HN 0.482 nan 8.290 nan 0.000 0.574 64 E N 2.104 122.366 120.200 0.103 0.000 2.950 64 E HA 0.347 4.697 4.350 -0.000 0.000 0.312 64 E C 0.665 177.339 176.600 0.123 0.000 1.258 64 E CA 0.841 57.309 56.400 0.113 0.000 1.363 64 E CB -0.175 29.569 29.700 0.073 0.000 1.109 64 E HN 0.436 nan 8.360 nan 0.000 0.484 65 K N -0.094 120.415 120.400 0.181 0.000 2.680 65 K HA 0.375 4.694 4.320 -0.000 0.000 0.295 65 K C -0.611 176.002 176.600 0.022 0.000 1.052 65 K CA -0.794 55.549 56.287 0.093 0.000 0.863 65 K CB 1.570 34.097 32.500 0.045 0.000 1.549 65 K HN 0.073 nan 8.250 nan 0.000 0.391 66 R N 1.717 122.105 120.500 -0.185 0.000 2.734 66 R HA 0.173 4.513 4.340 -0.000 0.000 0.242 66 R C -0.396 175.740 176.300 -0.274 0.000 1.617 66 R CA -0.211 55.581 56.100 -0.513 0.000 1.572 66 R CB 0.141 30.037 30.300 -0.674 0.000 1.477 66 R HN 0.427 nan 8.270 nan 0.000 0.707 67 M N 1.438 120.942 119.600 -0.160 0.000 2.843 67 M HA 0.004 4.484 4.480 -0.000 0.000 0.201 67 M C 0.643 176.891 176.300 -0.086 0.000 1.148 67 M CA 0.469 55.713 55.300 -0.093 0.000 1.054 67 M CB -1.620 30.953 32.600 -0.045 0.000 1.810 67 M HN 0.414 nan 8.290 nan 0.000 0.464 68 N N 1.524 120.153 118.700 -0.119 0.000 2.006 68 N HA -0.116 4.624 4.740 -0.000 0.000 0.196 68 N C 0.043 175.519 175.510 -0.057 0.000 1.057 68 N CA 0.968 53.967 53.050 -0.085 0.000 0.853 68 N CB 0.102 38.530 38.487 -0.098 0.000 1.051 68 N HN 0.457 nan 8.380 nan 0.000 0.423 69 D N 1.483 121.847 120.400 -0.061 0.000 2.671 69 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 69 D C -0.499 175.781 176.300 -0.034 0.000 1.102 69 D CA 0.722 54.697 54.000 -0.041 0.000 1.044 69 D CB 0.167 40.942 40.800 -0.041 0.000 1.113 69 D HN 0.139 nan 8.370 nan 0.000 0.480 70 T N 0.891 115.430 114.554 -0.026 0.000 2.885 70 T HA 0.334 4.684 4.350 -0.000 0.000 0.322 70 T C -2.577 172.119 174.700 -0.007 0.000 1.387 70 T CA -1.065 61.024 62.100 -0.018 0.000 1.041 70 T CB 2.906 71.760 68.868 -0.023 0.000 1.287 70 T HN 0.009 nan 8.240 nan 0.000 0.491 71 P HA 0.298 nan 4.420 nan 0.000 0.274 71 P C -2.314 174.992 177.300 0.010 0.000 1.246 71 P CA -1.256 61.848 63.100 0.007 0.000 0.795 71 P CB 0.346 32.051 31.700 0.008 0.000 1.006 72 P HA -0.180 nan 4.420 nan 0.000 0.214 72 P C 1.643 178.955 177.300 0.020 0.000 1.163 72 P CA 2.207 65.323 63.100 0.026 0.000 0.883 72 P CB -0.527 31.202 31.700 0.049 0.000 0.788 73 A N 0.115 122.948 122.820 0.022 0.000 1.903 73 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 73 A C 2.174 179.760 177.584 0.004 0.000 1.191 73 A CA 2.160 54.206 52.037 0.015 0.000 0.638 73 A CB -1.446 17.563 19.000 0.015 0.000 0.823 73 A HN 0.218 nan 8.150 nan 0.000 0.451 74 E N -0.489 119.713 120.200 0.003 0.000 2.058 74 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 74 E C 1.807 178.406 176.600 -0.001 0.000 0.997 74 E CA 1.135 57.535 56.400 -0.001 0.000 0.801 74 E CB -0.235 29.464 29.700 -0.002 0.000 0.746 74 E HN 0.615 nan 8.360 nan 0.000 0.450 75 R N 0.501 121.000 120.500 -0.001 0.000 2.425 75 R HA -0.013 4.327 4.340 -0.000 0.000 0.206 75 R C 0.828 177.129 176.300 0.002 0.000 1.117 75 R CA 0.437 56.538 56.100 0.001 0.000 1.098 75 R CB -0.724 29.576 30.300 -0.001 0.000 0.843 75 R HN 0.157 nan 8.270 nan 0.000 0.480 76 G N 0.709 109.507 108.800 -0.003 0.000 2.370 76 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.293 76 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.293 76 G C -0.179 174.705 174.900 -0.026 0.000 0.992 76 G CA 0.227 45.322 45.100 -0.008 0.000 1.247 76 G HN 0.191 nan 8.290 nan 0.000 0.505 77 V N -0.506 119.383 119.914 -0.042 0.000 3.167 77 V HA 1.066 5.186 4.120 -0.000 0.000 0.310 77 V C 0.659 176.695 176.094 -0.098 0.000 1.207 77 V CA -0.130 62.126 62.300 -0.074 0.000 1.059 77 V CB 2.233 34.027 31.823 -0.049 0.000 1.079 77 V HN 1.729 nan 8.190 nan 0.000 0.446 78 G N 1.270 109.983 108.800 -0.145 0.000 2.411 78 G HA2 0.636 4.596 3.960 -0.000 0.000 0.295 78 G HA3 0.636 4.596 3.960 -0.000 0.000 0.295 78 G C -1.657 173.122 174.900 -0.202 0.000 1.542 78 G CA -0.141 44.878 45.100 -0.134 0.000 0.814 78 G HN 1.030 nan 8.290 nan 0.000 0.557 79 M N 1.140 120.635 119.600 -0.175 0.000 2.569 79 M HA 0.498 4.978 4.480 -0.000 0.000 0.287 79 M C -2.065 174.054 176.300 -0.301 0.000 1.130 79 M CA -0.704 54.416 55.300 -0.300 0.000 0.885 79 M CB 1.310 33.633 32.600 -0.463 0.000 1.759 79 M HN 1.160 nan 8.290 nan 0.000 0.515 80 V N 5.165 124.940 119.914 -0.231 0.000 2.408 80 V HA 0.415 4.535 4.120 -0.000 0.000 0.267 80 V C -0.704 175.268 176.094 -0.203 0.000 1.047 80 V CA 0.005 62.252 62.300 -0.088 0.000 0.937 80 V CB 0.077 31.887 31.823 -0.022 0.000 0.999 80 V HN 0.688 nan 8.190 nan 0.000 0.472 81 F N 4.004 123.890 119.950 -0.107 0.000 2.426 81 F HA 0.254 4.781 4.527 -0.000 0.000 0.309 81 F C 1.589 177.260 175.800 -0.214 0.000 1.246 81 F CA 0.258 58.172 58.000 -0.143 0.000 1.229 81 F CB 0.316 39.241 39.000 -0.126 0.000 1.255 81 F HN 0.537 nan 8.300 nan 0.000 0.558 82 Q N 0.667 120.468 119.800 0.002 0.000 2.045 82 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 82 Q C 2.330 178.122 176.000 -0.346 0.000 0.991 82 Q CA 2.565 58.283 55.803 -0.141 0.000 0.851 82 Q CB -0.406 28.294 28.738 -0.064 0.000 0.911 82 Q HN 0.726 nan 8.270 nan 0.000 0.418 83 S N -2.236 113.293 115.700 -0.284 0.000 2.436 83 S HA -0.148 4.322 4.470 -0.000 0.000 0.215 83 S C 0.564 174.506 174.600 -1.097 0.000 1.047 83 S CA 1.681 59.596 58.200 -0.475 0.000 1.086 83 S CB -0.191 62.913 63.200 -0.160 0.000 1.072 83 S HN 0.631 nan 8.310 nan 0.000 0.411 84 Y N -1.689 118.625 120.300 0.023 0.000 2.677 84 Y HA 0.344 4.894 4.550 -0.000 0.000 0.323 84 Y C 0.379 176.287 175.900 0.012 0.000 0.887 84 Y CA -0.115 57.996 58.100 0.018 0.000 0.888 84 Y CB -0.412 38.037 38.460 -0.018 0.000 1.383 84 Y HN 0.720 nan 8.280 nan 0.000 0.549 85 A N 1.222 124.077 122.820 0.058 0.000 2.611 85 A HA -0.012 4.308 4.320 -0.000 0.000 0.281 85 A C -0.969 176.482 177.584 -0.220 0.000 1.396 85 A CA 0.699 52.648 52.037 -0.146 0.000 0.724 85 A CB -2.277 16.647 19.000 -0.128 0.000 1.126 85 A HN 0.421 nan 8.150 nan 0.000 0.384 86 L N 0.298 121.391 121.223 -0.217 0.000 2.362 86 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 86 L C -0.036 176.643 176.870 -0.318 0.000 0.998 86 L CA -1.087 53.613 54.840 -0.233 0.000 0.820 86 L CB 1.364 43.370 42.059 -0.089 0.000 1.270 86 L HN 0.372 nan 8.230 nan 0.000 0.415 87 Y N 4.007 124.196 120.300 -0.185 0.000 2.730 87 Y HA 0.061 4.611 4.550 -0.000 0.000 0.357 87 Y C -1.038 174.755 175.900 -0.179 0.000 1.167 87 Y CA -1.390 56.579 58.100 -0.217 0.000 1.579 87 Y CB -0.119 38.008 38.460 -0.555 0.000 1.262 87 Y HN 0.506 nan 8.280 nan 0.000 0.510 88 P HA -0.338 nan 4.420 nan 0.000 0.218 88 P C 1.182 178.524 177.300 0.069 0.000 1.152 88 P CA 2.348 65.478 63.100 0.050 0.000 0.857 88 P CB 0.048 31.788 31.700 0.065 0.000 0.787 89 H N 0.335 119.426 119.070 0.034 0.000 2.256 89 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 89 H C 1.182 176.519 175.328 0.014 0.000 1.062 89 H CA 0.311 56.371 56.048 0.021 0.000 1.283 89 H CB -1.423 28.350 29.762 0.018 0.000 1.379 89 H HN 0.071 nan 8.280 nan 0.000 0.493 90 L N 2.960 123.745 121.223 -0.731 0.000 2.453 90 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 90 L C 1.338 178.090 176.870 -0.198 0.000 1.182 90 L CA -0.011 54.595 54.840 -0.390 0.000 0.858 90 L CB 0.947 42.707 42.059 -0.499 0.000 1.120 90 L HN 0.467 nan 8.230 nan 0.000 0.474 91 S N 2.470 118.107 115.700 -0.104 0.000 2.625 91 S HA 0.128 4.597 4.470 -0.000 0.000 0.258 91 S C 1.242 175.808 174.600 -0.056 0.000 1.256 91 S CA -0.498 57.663 58.200 -0.065 0.000 0.983 91 S CB 0.825 64.000 63.200 -0.041 0.000 1.032 91 S HN 0.327 nan 8.310 nan 0.000 0.572 92 V N 1.632 121.519 119.914 -0.045 0.000 2.237 92 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 92 V C 3.137 179.218 176.094 -0.022 0.000 1.046 92 V CA 2.311 64.589 62.300 -0.038 0.000 1.007 92 V CB -2.058 29.731 31.823 -0.056 0.000 0.638 92 V HN 0.981 nan 8.190 nan 0.000 0.445 93 A N 0.231 123.037 122.820 -0.022 0.000 1.859 93 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 93 A C 2.171 179.756 177.584 0.003 0.000 1.198 93 A CA 2.412 54.443 52.037 -0.009 0.000 0.629 93 A CB -0.644 18.351 19.000 -0.009 0.000 0.830 93 A HN 0.702 nan 8.150 nan 0.000 0.446 94 E N -0.736 119.461 120.200 -0.004 0.000 2.028 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 94 E C 2.085 178.699 176.600 0.023 0.000 0.988 94 E CA 0.890 57.294 56.400 0.005 0.000 0.799 94 E CB -0.383 29.308 29.700 -0.013 0.000 0.755 94 E HN 0.599 nan 8.360 nan 0.000 0.447 95 N N 1.209 119.894 118.700 -0.025 0.000 2.060 95 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 95 N C 1.815 177.390 175.510 0.109 0.000 1.028 95 N CA 1.446 54.483 53.050 -0.021 0.000 0.861 95 N CB -0.140 38.340 38.487 -0.012 0.000 1.029 95 N HN 0.144 nan 8.380 nan 0.000 0.428 96 M N 0.414 120.064 119.600 0.082 0.000 2.084 96 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 96 M C 1.338 177.712 176.300 0.123 0.000 1.072 96 M CA 1.755 57.115 55.300 0.101 0.000 1.107 96 M CB -0.372 32.263 32.600 0.057 0.000 1.299 96 M HN 0.188 nan 8.290 nan 0.000 0.413 97 S N 0.197 115.948 115.700 0.084 0.000 3.237 97 S HA -0.078 4.392 4.470 -0.000 0.000 0.255 97 S C 0.801 175.445 174.600 0.073 0.000 1.127 97 S CA -0.069 58.167 58.200 0.059 0.000 1.254 97 S CB -1.108 62.109 63.200 0.028 0.000 1.022 97 S HN 0.367 nan 8.310 nan 0.000 0.477 98 F N 2.363 122.294 119.950 -0.031 0.000 2.104 98 F HA 0.279 4.806 4.527 -0.000 0.000 0.288 98 F C 2.311 178.092 175.800 -0.032 0.000 1.107 98 F CA 1.092 59.055 58.000 -0.062 0.000 1.208 98 F CB -1.026 37.928 39.000 -0.076 0.000 1.033 98 F HN 0.373 nan 8.300 nan 0.000 0.478 99 G N 1.283 110.050 108.800 -0.055 0.000 2.491 99 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 99 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 99 G C 1.537 176.335 174.900 -0.171 0.000 1.180 99 G CA 1.572 46.595 45.100 -0.128 0.000 0.774 99 G HN 0.460 nan 8.290 nan 0.000 0.562 100 L N 0.057 121.222 121.223 -0.096 0.000 2.042 100 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 100 L C 2.412 179.210 176.870 -0.119 0.000 1.076 100 L CA 2.344 57.135 54.840 -0.081 0.000 0.749 100 L CB -1.267 40.769 42.059 -0.038 0.000 0.893 100 L HN 0.156 nan 8.230 nan 0.000 0.432 101 K N -0.188 120.115 120.400 -0.160 0.000 2.001 101 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 101 K C 1.973 178.453 176.600 -0.201 0.000 1.050 101 K CA 2.184 58.368 56.287 -0.171 0.000 0.934 101 K CB -0.349 32.035 32.500 -0.194 0.000 0.718 101 K HN 0.248 nan 8.250 nan 0.000 0.443 102 L N 0.367 121.400 121.223 -0.317 0.000 1.943 102 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 102 L C 2.463 179.243 176.870 -0.151 0.000 1.074 102 L CA 2.206 56.892 54.840 -0.256 0.000 0.759 102 L CB -0.963 40.886 42.059 -0.349 0.000 0.888 102 L HN 0.276 nan 8.230 nan 0.000 0.433 103 A N -0.443 122.296 122.820 -0.135 0.000 1.845 103 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 103 A C 1.882 179.425 177.584 -0.067 0.000 1.195 103 A CA 1.628 53.615 52.037 -0.083 0.000 0.616 103 A CB -1.560 17.400 19.000 -0.068 0.000 0.832 103 A HN 0.426 nan 8.150 nan 0.000 0.443 104 G N -1.552 107.206 108.800 -0.069 0.000 2.421 104 G HA2 0.491 4.451 3.960 -0.000 0.000 0.238 104 G HA3 0.491 4.451 3.960 -0.000 0.000 0.238 104 G C 0.183 175.055 174.900 -0.047 0.000 1.544 104 G CA 0.898 45.967 45.100 -0.051 0.000 1.044 104 G HN 1.652 nan 8.290 nan 0.000 0.537 105 A N -3.351 119.446 122.820 -0.038 0.000 2.428 105 A HA 0.619 4.939 4.320 -0.000 0.000 0.304 105 A C -0.732 176.838 177.584 -0.023 0.000 1.085 105 A CA 0.042 52.060 52.037 -0.031 0.000 0.605 105 A CB -0.006 18.979 19.000 -0.025 0.000 1.393 105 A HN 1.009 nan 8.150 nan 0.000 0.541 106 K N -0.099 120.291 120.400 -0.018 0.000 6.281 106 K HA -0.129 4.191 4.320 -0.000 0.000 0.629 106 K C 0.651 177.245 176.600 -0.010 0.000 1.517 106 K CA 0.872 57.151 56.287 -0.012 0.000 1.607 106 K CB -0.539 31.956 32.500 -0.009 0.000 1.837 106 K HN 0.876 nan 8.250 nan 0.000 0.354 107 K N 2.062 122.457 120.400 -0.009 0.000 2.074 107 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 107 K C 1.649 178.248 176.600 -0.002 0.000 1.048 107 K CA 2.294 58.577 56.287 -0.006 0.000 0.926 107 K CB 0.050 32.547 32.500 -0.005 0.000 0.713 107 K HN 0.442 nan 8.250 nan 0.000 0.444 108 E N 0.515 120.714 120.200 -0.001 0.000 2.021 108 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 108 E C 1.826 178.429 176.600 0.004 0.000 1.015 108 E CA 2.192 58.593 56.400 0.002 0.000 0.824 108 E CB -0.380 29.322 29.700 0.002 0.000 0.762 108 E HN 0.186 nan 8.360 nan 0.000 0.454 109 V N 0.982 120.898 119.914 0.003 0.000 2.332 109 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 109 V C 2.500 178.598 176.094 0.007 0.000 1.055 109 V CA 1.940 64.243 62.300 0.005 0.000 1.038 109 V CB -0.574 31.251 31.823 0.004 0.000 0.651 109 V HN 0.311 nan 8.190 nan 0.000 0.450 110 I N 0.551 121.122 120.570 0.002 0.000 2.069 110 I HA -0.342 3.828 4.170 -0.000 0.000 0.237 110 I C 2.386 178.508 176.117 0.009 0.000 1.053 110 I CA 2.461 63.762 61.300 0.002 0.000 1.311 110 I CB -0.645 37.352 38.000 -0.006 0.000 1.030 110 I HN 0.443 nan 8.210 nan 0.000 0.398 111 N N 0.067 118.772 118.700 0.008 0.000 2.025 111 N HA -0.290 4.450 4.740 -0.000 0.000 0.194 111 N C 1.909 177.427 175.510 0.014 0.000 1.044 111 N CA 1.323 54.380 53.050 0.011 0.000 0.851 111 N CB -0.257 38.235 38.487 0.008 0.000 1.036 111 N HN 0.436 nan 8.380 nan 0.000 0.422 112 Q N 1.904 121.712 119.800 0.014 0.000 2.077 112 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 112 Q C 2.214 178.227 176.000 0.021 0.000 0.989 112 Q CA 1.452 57.265 55.803 0.017 0.000 0.853 112 Q CB -0.112 28.635 28.738 0.015 0.000 0.907 112 Q HN 0.263 nan 8.270 nan 0.000 0.418 113 R N -0.272 120.241 120.500 0.022 0.000 2.112 113 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 113 R C 2.270 178.590 176.300 0.034 0.000 1.137 113 R CA 2.193 58.310 56.100 0.029 0.000 0.944 113 R CB -0.400 29.916 30.300 0.027 0.000 0.857 113 R HN 0.255 nan 8.270 nan 0.000 0.435 114 V N 1.559 121.491 119.914 0.030 0.000 2.237 114 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 114 V C 2.195 178.307 176.094 0.029 0.000 1.046 114 V CA 2.100 64.420 62.300 0.032 0.000 1.007 114 V CB -0.802 31.037 31.823 0.027 0.000 0.638 114 V HN 0.471 nan 8.190 nan 0.000 0.445 115 N N -0.178 118.537 118.700 0.024 0.000 2.094 115 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 115 N C 1.992 177.519 175.510 0.029 0.000 1.023 115 N CA 1.669 54.733 53.050 0.024 0.000 0.857 115 N CB -0.328 38.172 38.487 0.021 0.000 1.013 115 N HN 0.484 nan 8.380 nan 0.000 0.426 116 Q N 1.240 121.058 119.800 0.030 0.000 2.014 116 Q HA -0.119 4.220 4.340 -0.000 0.000 0.207 116 Q C 2.087 178.110 176.000 0.039 0.000 0.993 116 Q CA 1.515 57.338 55.803 0.033 0.000 0.850 116 Q CB -0.529 28.228 28.738 0.033 0.000 0.916 116 Q HN 0.190 nan 8.270 nan 0.000 0.417 117 V N 1.394 121.334 119.914 0.044 0.000 2.261 117 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 117 V C 2.627 178.749 176.094 0.046 0.000 1.047 117 V CA 1.903 64.234 62.300 0.052 0.000 1.015 117 V CB -1.457 30.404 31.823 0.064 0.000 0.642 117 V HN 0.490 nan 8.190 nan 0.000 0.446 118 A N -0.004 122.838 122.820 0.037 0.000 1.940 118 A HA -0.371 3.949 4.320 -0.000 0.000 0.221 118 A C 2.165 179.770 177.584 0.035 0.000 1.190 118 A CA 2.593 54.645 52.037 0.025 0.000 0.647 118 A CB -0.663 18.344 19.000 0.011 0.000 0.821 118 A HN 0.629 nan 8.150 nan 0.000 0.457 119 E N -0.102 120.122 120.200 0.040 0.000 2.033 119 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 119 E C 2.051 178.681 176.600 0.050 0.000 1.011 119 E CA 2.433 58.862 56.400 0.048 0.000 0.815 119 E CB -0.551 29.173 29.700 0.041 0.000 0.755 119 E HN 0.663 nan 8.360 nan 0.000 0.451 120 V N -0.322 119.619 119.914 0.046 0.000 2.252 120 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 120 V C 2.348 178.473 176.094 0.051 0.000 1.056 120 V CA 2.149 64.477 62.300 0.046 0.000 1.022 120 V CB -0.883 30.968 31.823 0.047 0.000 0.641 120 V HN 0.341 nan 8.190 nan 0.000 0.445 121 L N -0.295 120.959 121.223 0.052 0.000 2.447 121 L HA -0.077 4.262 4.340 -0.000 0.000 0.225 121 L C 1.570 178.474 176.870 0.057 0.000 1.148 121 L CA 1.423 56.294 54.840 0.052 0.000 0.808 121 L CB -0.640 41.445 42.059 0.043 0.000 0.928 121 L HN 0.658 nan 8.230 nan 0.000 0.448 122 Q N -0.352 119.488 119.800 0.068 0.000 2.456 122 Q HA -0.205 4.135 4.340 -0.000 0.000 0.325 122 Q C -0.651 175.431 176.000 0.136 0.000 1.453 122 Q CA 0.156 56.021 55.803 0.105 0.000 0.848 122 Q CB -0.897 27.898 28.738 0.095 0.000 1.123 122 Q HN 0.232 nan 8.270 nan 0.000 0.374 123 L N -1.236 120.030 121.223 0.072 0.000 2.806 123 L HA 0.320 4.660 4.340 -0.000 0.000 0.319 123 L C 0.683 177.503 176.870 -0.084 0.000 1.307 123 L CA 0.876 55.659 54.840 -0.095 0.000 0.710 123 L CB 0.593 42.594 42.059 -0.096 0.000 1.093 123 L HN 0.349 nan 8.230 nan 0.000 0.546 124 A N -0.834 122.014 122.820 0.047 0.000 1.898 124 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 124 A C 2.111 179.716 177.584 0.035 0.000 1.183 124 A CA 1.569 53.635 52.037 0.049 0.000 0.622 124 A CB -0.497 18.555 19.000 0.088 0.000 0.824 124 A HN 0.677 nan 8.150 nan 0.000 0.444 125 H N 0.209 119.285 119.070 0.009 0.000 2.270 125 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 125 H C 1.153 176.484 175.328 0.005 0.000 1.077 125 H CA 1.389 57.441 56.048 0.006 0.000 1.294 125 H CB -1.216 28.549 29.762 0.005 0.000 1.371 125 H HN 0.350 nan 8.280 nan 0.000 0.491 126 L N 1.775 122.584 121.223 -0.690 0.000 3.163 126 L HA -0.054 4.286 4.340 -0.000 0.000 0.261 126 L C 1.528 178.286 176.870 -0.187 0.000 1.313 126 L CA -0.458 54.154 54.840 -0.381 0.000 1.111 126 L CB -0.387 41.400 42.059 -0.453 0.000 1.511 126 L HN 0.099 nan 8.230 nan 0.000 0.419 127 L N 0.034 121.191 121.223 -0.109 0.000 1.993 127 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 127 L C 2.081 178.926 176.870 -0.041 0.000 1.074 127 L CA 1.788 56.594 54.840 -0.056 0.000 0.746 127 L CB -0.501 41.544 42.059 -0.024 0.000 0.896 127 L HN 0.303 nan 8.230 nan 0.000 0.435 128 D N -0.772 119.611 120.400 -0.027 0.000 2.084 128 D HA -0.083 4.556 4.640 -0.000 0.000 0.196 128 D C 0.989 177.275 176.300 -0.023 0.000 0.985 128 D CA 0.625 54.614 54.000 -0.018 0.000 0.826 128 D CB -0.125 40.671 40.800 -0.006 0.000 0.978 128 D HN 0.156 nan 8.370 nan 0.000 0.456 129 R N 1.846 122.330 120.500 -0.026 0.000 2.740 129 R HA -0.006 4.334 4.340 -0.000 0.000 0.263 129 R C 0.969 177.249 176.300 -0.033 0.000 0.997 129 R CA 0.383 56.468 56.100 -0.025 0.000 1.108 129 R CB 0.281 30.567 30.300 -0.024 0.000 0.969 129 R HN 0.272 nan 8.270 nan 0.000 0.431 130 K N 2.087 122.470 120.400 -0.028 0.000 2.118 130 K HA 0.142 4.462 4.320 -0.000 0.000 0.240 130 K C -2.108 174.468 176.600 -0.041 0.000 1.035 130 K CA -1.428 54.839 56.287 -0.033 0.000 0.899 130 K CB 0.206 32.694 32.500 -0.021 0.000 1.085 130 K HN 0.126 nan 8.250 nan 0.000 0.498 131 P HA -0.198 nan 4.420 nan 0.000 0.213 131 P C 1.052 178.320 177.300 -0.055 0.000 1.170 131 P CA 1.599 64.665 63.100 -0.056 0.000 0.889 131 P CB 0.001 31.666 31.700 -0.058 0.000 0.782 132 K N 0.252 120.628 120.400 -0.040 0.000 2.044 132 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 132 K C 1.248 177.826 176.600 -0.036 0.000 1.049 132 K CA 1.640 57.906 56.287 -0.036 0.000 0.927 132 K CB -1.325 31.163 32.500 -0.020 0.000 0.713 132 K HN -0.083 nan 8.250 nan 0.000 0.443 133 A N 2.372 125.175 122.820 -0.028 0.000 3.076 133 A HA 0.318 4.638 4.320 -0.000 0.000 0.269 133 A C -0.389 177.179 177.584 -0.027 0.000 1.916 133 A CA 0.121 52.145 52.037 -0.023 0.000 1.492 133 A CB -1.001 17.990 19.000 -0.015 0.000 1.000 133 A HN 0.387 nan 8.150 nan 0.000 0.615 134 L N -0.642 120.560 121.223 -0.034 0.000 2.940 134 L HA 0.295 4.635 4.340 -0.000 0.000 0.270 134 L C 0.471 177.317 176.870 -0.040 0.000 1.030 134 L CA -0.773 54.046 54.840 -0.035 0.000 0.928 134 L CB 1.837 43.865 42.059 -0.052 0.000 1.506 134 L HN 0.437 nan 8.230 nan 0.000 0.405 135 S N -0.580 115.101 115.700 -0.032 0.000 2.626 135 S HA 0.265 4.735 4.470 -0.000 0.000 0.257 135 S C 1.068 175.631 174.600 -0.062 0.000 1.288 135 S CA 0.076 58.256 58.200 -0.032 0.000 0.980 135 S CB 1.107 64.299 63.200 -0.013 0.000 0.975 135 S HN 0.852 nan 8.310 nan 0.000 0.577 136 G N 0.426 109.194 108.800 -0.053 0.000 2.433 136 G HA2 0.009 3.969 3.960 -0.000 0.000 0.216 136 G HA3 0.009 3.969 3.960 -0.000 0.000 0.216 136 G C 1.403 176.247 174.900 -0.094 0.000 1.186 136 G CA 0.609 45.663 45.100 -0.077 0.000 0.779 136 G HN 0.990 nan 8.290 nan 0.000 0.543 137 G N 0.046 108.821 108.800 -0.041 0.000 2.422 137 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 137 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 137 G C 1.808 176.687 174.900 -0.035 0.000 1.146 137 G CA 1.062 46.148 45.100 -0.022 0.000 0.769 137 G HN 0.509 nan 8.290 nan 0.000 0.547 138 Q N -0.006 119.770 119.800 -0.040 0.000 2.135 138 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 138 Q C 2.781 178.738 176.000 -0.070 0.000 0.981 138 Q CA 1.137 56.916 55.803 -0.040 0.000 0.856 138 Q CB -0.191 28.527 28.738 -0.034 0.000 0.902 138 Q HN 0.446 nan 8.270 nan 0.000 0.425 139 R N 0.649 121.071 120.500 -0.129 0.000 2.097 139 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 139 R C 2.378 178.594 176.300 -0.140 0.000 1.135 139 R CA 1.788 57.773 56.100 -0.191 0.000 0.934 139 R CB -0.330 29.738 30.300 -0.386 0.000 0.846 139 R HN 0.312 nan 8.270 nan 0.000 0.431 140 Q N 0.320 120.037 119.800 -0.138 0.000 2.077 140 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 140 Q C 2.192 178.222 176.000 0.050 0.000 0.989 140 Q CA 1.665 57.491 55.803 0.038 0.000 0.853 140 Q CB 0.029 28.830 28.738 0.105 0.000 0.907 140 Q HN 0.253 nan 8.270 nan 0.000 0.418 141 R N -0.705 119.809 120.500 0.023 0.000 2.122 141 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 141 R C 2.315 178.636 176.300 0.036 0.000 1.129 141 R CA 2.166 58.286 56.100 0.034 0.000 0.925 141 R CB -0.674 29.638 30.300 0.020 0.000 0.850 141 R HN 0.170 nan 8.270 nan 0.000 0.431 142 V N 0.787 120.709 119.914 0.013 0.000 2.332 142 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 142 V C 2.441 178.562 176.094 0.044 0.000 1.055 142 V CA 1.871 64.182 62.300 0.019 0.000 1.038 142 V CB -1.179 30.641 31.823 -0.006 0.000 0.651 142 V HN 0.486 nan 8.190 nan 0.000 0.450 143 A N 0.743 123.592 122.820 0.047 0.000 1.896 143 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 143 A C 2.212 179.847 177.584 0.085 0.000 1.206 143 A CA 2.653 54.737 52.037 0.079 0.000 0.647 143 A CB -0.761 18.312 19.000 0.123 0.000 0.828 143 A HN 0.554 nan 8.150 nan 0.000 0.455 144 I N -0.459 120.161 120.570 0.083 0.000 2.163 144 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 144 I C 2.728 178.903 176.117 0.097 0.000 1.085 144 I CA 1.226 62.580 61.300 0.090 0.000 1.347 144 I CB -0.908 37.149 38.000 0.095 0.000 1.044 144 I HN 0.417 nan 8.210 nan 0.000 0.408 145 G N 0.754 109.606 108.800 0.085 0.000 2.469 145 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.220 145 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.220 145 G C 1.773 176.725 174.900 0.087 0.000 1.136 145 G CA 0.921 46.072 45.100 0.085 0.000 0.759 145 G HN 0.329 nan 8.290 nan 0.000 0.562 146 R N 0.042 120.597 120.500 0.092 0.000 2.070 146 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 146 R C 2.753 179.100 176.300 0.079 0.000 1.138 146 R CA 2.139 58.306 56.100 0.112 0.000 0.936 146 R CB -0.815 29.578 30.300 0.155 0.000 0.839 146 R HN 0.363 nan 8.270 nan 0.000 0.429 147 T N 2.180 116.763 114.554 0.048 0.000 2.665 147 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 147 T C 1.970 176.622 174.700 -0.080 0.000 1.035 147 T CA 1.740 63.810 62.100 -0.051 0.000 1.151 147 T CB -0.370 68.444 68.868 -0.090 0.000 0.862 147 T HN 0.181 nan 8.240 nan 0.000 0.438 148 L N 0.784 122.037 121.223 0.050 0.000 1.955 148 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 148 L C 2.808 179.742 176.870 0.107 0.000 1.072 148 L CA 1.279 56.213 54.840 0.155 0.000 0.755 148 L CB -1.228 40.943 42.059 0.187 0.000 0.888 148 L HN 0.128 nan 8.230 nan 0.000 0.432 149 V N 0.415 120.378 119.914 0.081 0.000 2.278 149 V HA -0.383 3.737 4.120 -0.000 0.000 0.251 149 V C 2.831 178.951 176.094 0.044 0.000 1.062 149 V CA 2.068 64.407 62.300 0.065 0.000 1.038 149 V CB -1.231 30.627 31.823 0.058 0.000 0.646 149 V HN 0.548 nan 8.190 nan 0.000 0.447 150 A N -1.253 121.579 122.820 0.020 0.000 1.865 150 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 150 A C 1.245 178.817 177.584 -0.019 0.000 1.191 150 A CA 1.603 53.635 52.037 -0.009 0.000 0.623 150 A CB -0.397 18.586 19.000 -0.028 0.000 0.826 150 A HN 0.714 nan 8.150 nan 0.000 0.444 151 E N -2.091 118.079 120.200 -0.049 0.000 2.298 151 E HA -0.131 4.219 4.350 -0.000 0.000 0.235 151 E C -2.137 174.423 176.600 -0.066 0.000 1.167 151 E CA 0.422 56.818 56.400 -0.006 0.000 0.708 151 E CB -1.706 28.054 29.700 0.100 0.000 1.236 151 E HN 0.527 nan 8.360 nan 0.000 0.386 152 P HA 0.118 nan 4.420 nan 0.000 0.228 152 P C 0.356 177.598 177.300 -0.097 0.000 1.748 152 P CA 0.296 63.308 63.100 -0.147 0.000 0.909 152 P CB 0.596 32.183 31.700 -0.188 0.000 1.882 153 S N -1.484 114.231 115.700 0.026 0.000 2.395 153 S HA -0.199 4.271 4.470 -0.000 0.000 0.352 153 S C 0.712 175.451 174.600 0.233 0.000 1.154 153 S CA 2.007 60.290 58.200 0.137 0.000 2.485 153 S CB -1.433 61.817 63.200 0.083 0.000 2.219 153 S HN 0.260 nan 8.310 nan 0.000 0.539 154 V N 3.090 123.065 119.914 0.102 0.000 2.304 154 V HA 0.356 4.476 4.120 -0.000 0.000 0.269 154 V C -0.340 175.793 176.094 0.065 0.000 1.036 154 V CA -0.203 62.180 62.300 0.139 0.000 0.840 154 V CB 0.119 31.975 31.823 0.056 0.000 1.036 154 V HN 0.389 nan 8.190 nan 0.000 0.466 155 F N 5.369 125.273 119.950 -0.076 0.000 2.685 155 F HA 0.267 4.794 4.527 -0.000 0.000 0.349 155 F C 0.769 176.452 175.800 -0.194 0.000 1.294 155 F CA -0.319 57.611 58.000 -0.116 0.000 1.201 155 F CB -0.768 38.176 39.000 -0.093 0.000 1.615 155 F HN 0.274 nan 8.300 nan 0.000 0.674 156 L N 2.674 123.830 121.223 -0.111 0.000 2.475 156 L HA 0.393 4.733 4.340 -0.000 0.000 0.253 156 L C -0.274 176.439 176.870 -0.261 0.000 1.198 156 L CA -0.744 53.976 54.840 -0.200 0.000 0.814 156 L CB 0.706 42.621 42.059 -0.239 0.000 1.134 156 L HN 0.280 nan 8.230 nan 0.000 0.478 157 L N 0.831 121.855 121.223 -0.331 0.000 2.635 157 L HA 0.130 4.470 4.340 -0.000 0.000 0.251 157 L C -0.382 176.217 176.870 -0.451 0.000 1.056 157 L CA -0.016 54.571 54.840 -0.423 0.000 0.936 157 L CB 0.966 42.711 42.059 -0.523 0.000 1.162 157 L HN 0.402 nan 8.230 nan 0.000 0.481 158 D N 3.868 124.037 120.400 -0.384 0.000 2.669 158 D HA 0.018 4.658 4.640 -0.000 0.000 0.229 158 D C 0.017 176.174 176.300 -0.238 0.000 1.092 158 D CA 0.596 54.427 54.000 -0.281 0.000 1.175 158 D CB 0.154 40.807 40.800 -0.245 0.000 1.133 158 D HN 0.622 nan 8.370 nan 0.000 0.471 159 E N -0.459 119.578 120.200 -0.271 0.000 2.305 159 E HA -0.166 4.184 4.350 -0.000 0.000 0.242 159 E C -1.760 174.737 176.600 -0.172 0.000 1.143 159 E CA -0.223 56.069 56.400 -0.180 0.000 0.716 159 E CB -0.458 29.182 29.700 -0.100 0.000 1.255 159 E HN 0.417 nan 8.360 nan 0.000 0.391 160 P HA -0.186 nan 4.420 nan 0.000 0.211 160 P C 1.282 178.587 177.300 0.008 0.000 1.179 160 P CA 1.277 64.307 63.100 -0.116 0.000 0.910 160 P CB -0.112 31.506 31.700 -0.137 0.000 0.785 161 L N 0.557 121.811 121.223 0.050 0.000 2.869 161 L HA -0.007 4.333 4.340 -0.000 0.000 0.259 161 L C 2.440 179.374 176.870 0.106 0.000 1.162 161 L CA 0.291 55.195 54.840 0.107 0.000 0.975 161 L CB -1.467 40.678 42.059 0.144 0.000 1.217 161 L HN 0.087 nan 8.230 nan 0.000 0.418 162 S N 0.483 116.232 115.700 0.082 0.000 2.363 162 S HA -0.197 4.273 4.470 -0.000 0.000 0.218 162 S C 1.056 175.716 174.600 0.101 0.000 1.035 162 S CA 0.951 59.203 58.200 0.087 0.000 1.043 162 S CB -0.599 62.626 63.200 0.041 0.000 0.986 162 S HN 0.518 nan 8.310 nan 0.000 0.423 163 N N 2.283 121.052 118.700 0.116 0.000 2.971 163 N HA 0.585 5.325 4.740 -0.000 0.000 0.294 163 N C -0.801 174.777 175.510 0.113 0.000 1.210 163 N CA 0.172 53.299 53.050 0.128 0.000 1.157 163 N CB -0.125 38.472 38.487 0.183 0.000 1.450 163 N HN 0.449 nan 8.380 nan 0.000 0.527 164 L N -0.875 120.399 121.223 0.086 0.000 2.801 164 L HA 0.347 4.687 4.340 -0.000 0.000 0.264 164 L C -0.430 176.470 176.870 0.050 0.000 1.086 164 L CA -1.253 53.627 54.840 0.067 0.000 0.920 164 L CB 1.463 43.564 42.059 0.070 0.000 1.529 164 L HN 0.244 nan 8.230 nan 0.000 0.399 165 D N 0.577 121.001 120.400 0.039 0.000 2.384 165 D HA 0.121 4.761 4.640 -0.000 0.000 0.244 165 D C 0.792 177.109 176.300 0.028 0.000 1.251 165 D CA 0.227 54.244 54.000 0.029 0.000 0.961 165 D CB 1.242 42.056 40.800 0.023 0.000 1.116 165 D HN 0.597 nan 8.370 nan 0.000 0.484 166 A N 0.891 123.723 122.820 0.019 0.000 1.841 166 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 166 A C 2.314 179.907 177.584 0.015 0.000 1.199 166 A CA 3.112 55.157 52.037 0.014 0.000 0.621 166 A CB -1.374 17.630 19.000 0.007 0.000 0.835 166 A HN 0.755 nan 8.150 nan 0.000 0.445 167 A N -0.911 121.918 122.820 0.014 0.000 1.858 167 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 167 A C 2.166 179.762 177.584 0.021 0.000 1.190 167 A CA 1.875 53.920 52.037 0.014 0.000 0.617 167 A CB -0.823 18.184 19.000 0.012 0.000 0.827 167 A HN 0.653 nan 8.150 nan 0.000 0.443 168 L N 0.312 121.551 121.223 0.027 0.000 2.013 168 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 168 L C 2.558 179.455 176.870 0.045 0.000 1.073 168 L CA 2.600 57.461 54.840 0.036 0.000 0.753 168 L CB -0.784 41.298 42.059 0.039 0.000 0.890 168 L HN 0.585 nan 8.230 nan 0.000 0.432 169 R N -0.889 119.639 120.500 0.046 0.000 2.133 169 R HA -0.215 4.125 4.340 -0.000 0.000 0.245 169 R C 1.941 178.270 176.300 0.049 0.000 1.137 169 R CA 2.849 58.983 56.100 0.056 0.000 0.947 169 R CB -0.753 29.576 30.300 0.049 0.000 0.865 169 R HN 0.321 nan 8.270 nan 0.000 0.437 170 V N 1.140 121.072 119.914 0.030 0.000 2.237 170 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 170 V C 2.584 178.692 176.094 0.023 0.000 1.046 170 V CA 2.274 64.584 62.300 0.017 0.000 1.007 170 V CB -0.969 30.858 31.823 0.006 0.000 0.638 170 V HN 0.467 nan 8.190 nan 0.000 0.445 171 Q N -0.672 119.143 119.800 0.026 0.000 1.998 171 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 171 Q C 2.409 178.433 176.000 0.040 0.000 1.002 171 Q CA 2.042 57.862 55.803 0.028 0.000 0.858 171 Q CB -0.321 28.435 28.738 0.029 0.000 0.932 171 Q HN 0.464 nan 8.270 nan 0.000 0.416 172 M N 0.275 119.908 119.600 0.053 0.000 2.106 172 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 172 M C 2.111 178.460 176.300 0.083 0.000 1.068 172 M CA 1.595 56.938 55.300 0.071 0.000 1.100 172 M CB -1.228 31.421 32.600 0.081 0.000 1.351 172 M HN 0.271 nan 8.290 nan 0.000 0.404 173 R N 0.826 121.371 120.500 0.076 0.000 2.103 173 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 173 R C 2.016 178.335 176.300 0.032 0.000 1.132 173 R CA 1.967 58.108 56.100 0.068 0.000 0.925 173 R CB -0.290 30.029 30.300 0.032 0.000 0.842 173 R HN 0.209 nan 8.270 nan 0.000 0.430 174 I N 1.831 122.409 120.570 0.013 0.000 2.208 174 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 174 I C 2.389 178.516 176.117 0.017 0.000 1.097 174 I CA 1.358 62.656 61.300 -0.003 0.000 1.363 174 I CB -1.485 36.513 38.000 -0.003 0.000 1.051 174 I HN 0.283 nan 8.210 nan 0.000 0.413 175 E N 0.874 121.096 120.200 0.038 0.000 2.049 175 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 175 E C 2.297 178.940 176.600 0.071 0.000 1.007 175 E CA 1.211 57.642 56.400 0.051 0.000 0.809 175 E CB -0.434 29.303 29.700 0.061 0.000 0.749 175 E HN 0.367 nan 8.360 nan 0.000 0.450 176 I N 1.076 121.706 120.570 0.101 0.000 2.145 176 I HA -0.284 3.886 4.170 -0.000 0.000 0.244 176 I C 2.556 178.752 176.117 0.132 0.000 1.075 176 I CA 1.276 62.674 61.300 0.164 0.000 1.332 176 I CB -1.804 36.343 38.000 0.244 0.000 1.033 176 I HN 0.046 nan 8.210 nan 0.000 0.410 177 S N 0.600 116.319 115.700 0.032 0.000 2.359 177 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 177 S C 2.229 176.860 174.600 0.052 0.000 1.039 177 S CA 1.578 59.774 58.200 -0.007 0.000 1.042 177 S CB -0.121 63.045 63.200 -0.055 0.000 0.915 177 S HN 0.395 nan 8.310 nan 0.000 0.439 178 R N 0.251 120.772 120.500 0.035 0.000 2.083 178 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 178 R C 2.353 178.669 176.300 0.026 0.000 1.137 178 R CA 1.554 57.668 56.100 0.023 0.000 0.951 178 R CB -0.617 29.695 30.300 0.020 0.000 0.851 178 R HN 0.365 nan 8.270 nan 0.000 0.434 179 L N 0.258 121.511 121.223 0.050 0.000 1.971 179 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 179 L C 2.624 179.506 176.870 0.020 0.000 1.072 179 L CA 1.984 56.841 54.840 0.029 0.000 0.758 179 L CB -1.696 40.389 42.059 0.043 0.000 0.889 179 L HN 0.451 nan 8.230 nan 0.000 0.433 180 H N 1.637 120.717 119.070 0.017 0.000 2.265 180 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 180 H C 2.260 177.598 175.328 0.018 0.000 1.084 180 H CA 2.528 58.612 56.048 0.060 0.000 1.261 180 H CB 0.171 30.075 29.762 0.237 0.000 1.360 180 H HN 0.415 nan 8.280 nan 0.000 0.487 181 K N 0.628 120.887 120.400 -0.235 0.000 2.009 181 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 181 K C 2.612 179.106 176.600 -0.176 0.000 1.049 181 K CA 1.436 57.556 56.287 -0.277 0.000 0.929 181 K CB -0.447 31.987 32.500 -0.109 0.000 0.714 181 K HN 0.178 nan 8.250 nan 0.000 0.440 182 R N 0.850 121.292 120.500 -0.096 0.000 2.103 182 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 182 R C 2.550 178.805 176.300 -0.075 0.000 1.132 182 R CA 2.109 58.170 56.100 -0.064 0.000 0.925 182 R CB -0.429 29.851 30.300 -0.034 0.000 0.842 182 R HN 0.256 nan 8.270 nan 0.000 0.430 183 L N -1.655 119.516 121.223 -0.087 0.000 2.005 183 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 183 L C 1.733 178.547 176.870 -0.092 0.000 1.072 183 L CA 1.275 56.066 54.840 -0.082 0.000 0.744 183 L CB -0.422 41.565 42.059 -0.120 0.000 0.895 183 L HN 0.706 nan 8.230 nan 0.000 0.433 184 G N -0.554 108.152 108.800 -0.157 0.000 2.159 184 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 184 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 184 G C 0.377 175.256 174.900 -0.034 0.000 0.977 184 G CA -0.094 44.910 45.100 -0.159 0.000 0.652 184 G HN 0.156 nan 8.290 nan 0.000 0.531 185 R N 0.447 120.936 120.500 -0.019 0.000 2.822 185 R HA 0.395 4.735 4.340 -0.000 0.000 0.277 185 R C 0.897 177.263 176.300 0.110 0.000 1.102 185 R CA 0.310 56.438 56.100 0.047 0.000 1.207 185 R CB -0.376 29.944 30.300 0.033 0.000 1.139 185 R HN 0.223 nan 8.270 nan 0.000 0.557 186 T N 1.211 115.843 114.554 0.131 0.000 2.748 186 T HA 0.279 4.629 4.350 -0.000 0.000 0.304 186 T C 0.577 175.308 174.700 0.053 0.000 1.041 186 T CA 0.200 62.372 62.100 0.120 0.000 1.033 186 T CB 0.269 69.202 68.868 0.109 0.000 0.995 186 T HN 0.375 nan 8.240 nan 0.000 0.536 187 M N 2.102 121.648 119.600 -0.090 0.000 2.659 187 M HA 0.215 4.695 4.480 -0.000 0.000 0.164 187 M C -1.496 174.472 176.300 -0.552 0.000 0.989 187 M CA -0.474 54.594 55.300 -0.387 0.000 0.803 187 M CB 0.489 32.605 32.600 -0.807 0.000 3.145 187 M HN 0.310 nan 8.290 nan 0.000 0.350 188 I N 1.548 121.969 120.570 -0.248 0.000 3.079 188 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 188 I C -0.206 175.825 176.117 -0.143 0.000 1.094 188 I CA -0.063 61.140 61.300 -0.163 0.000 1.295 188 I CB 0.397 38.314 38.000 -0.138 0.000 1.443 188 I HN 0.556 nan 8.210 nan 0.000 0.607 189 Y N 1.077 121.246 120.300 -0.219 0.000 2.779 189 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 189 Y C -1.647 174.193 175.900 -0.101 0.000 1.252 189 Y CA -0.919 57.099 58.100 -0.138 0.000 1.072 189 Y CB 1.427 39.897 38.460 0.018 0.000 1.343 189 Y HN 0.292 nan 8.280 nan 0.000 0.450 190 V N 1.226 121.504 119.914 0.607 0.000 3.264 190 V HA 0.604 4.724 4.120 -0.000 0.000 0.294 190 V C -0.417 175.857 176.094 0.301 0.000 1.429 190 V CA 0.412 62.895 62.300 0.304 0.000 1.053 190 V CB 1.722 33.556 31.823 0.018 0.000 1.128 190 V HN 1.049 nan 8.190 nan 0.000 0.452 191 T N -0.396 114.216 114.554 0.098 0.000 3.233 191 T HA 0.222 4.572 4.350 -0.000 0.000 0.101 191 T C -0.273 174.194 174.700 -0.387 0.000 0.633 191 T CA 1.031 63.092 62.100 -0.065 0.000 0.619 191 T CB -0.057 68.922 68.868 0.185 0.000 1.192 191 T HN 0.843 nan 8.240 nan 0.000 0.221 192 H N -0.761 118.382 119.070 0.123 0.000 1.790 192 H HA 0.225 4.780 4.556 -0.000 0.000 0.117 192 H C -0.674 174.639 175.328 -0.024 0.000 1.193 192 H CA 0.325 56.418 56.048 0.076 0.000 0.590 192 H CB -0.796 29.005 29.762 0.065 0.000 0.363 192 H HN 0.418 nan 8.280 nan 0.000 0.217 193 D N 5.475 125.960 120.400 0.142 0.000 2.497 193 D HA -0.055 4.585 4.640 -0.000 0.000 0.285 193 D C 1.457 177.727 176.300 -0.050 0.000 1.452 193 D CA 0.263 54.275 54.000 0.020 0.000 1.132 193 D CB 0.475 41.291 40.800 0.028 0.000 1.132 193 D HN 0.284 nan 8.370 nan 0.000 0.555 194 Q N 2.142 121.864 119.800 -0.130 0.000 2.182 194 Q HA -0.213 4.127 4.340 -0.000 0.000 0.213 194 Q C 2.028 177.950 176.000 -0.131 0.000 1.000 194 Q CA 1.332 57.029 55.803 -0.176 0.000 0.889 194 Q CB -0.995 27.581 28.738 -0.269 0.000 0.932 194 Q HN 0.425 nan 8.270 nan 0.000 0.415 195 V N 1.945 121.789 119.914 -0.118 0.000 2.220 195 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 195 V C 2.414 178.446 176.094 -0.103 0.000 1.056 195 V CA 2.408 64.645 62.300 -0.106 0.000 1.016 195 V CB -0.917 30.857 31.823 -0.082 0.000 0.639 195 V HN 0.356 nan 8.190 nan 0.000 0.446 196 E N 0.107 120.256 120.200 -0.085 0.000 2.065 196 E HA -0.309 4.041 4.350 -0.000 0.000 0.201 196 E C 2.312 178.807 176.600 -0.176 0.000 1.016 196 E CA 1.580 57.912 56.400 -0.114 0.000 0.818 196 E CB -0.432 29.225 29.700 -0.072 0.000 0.749 196 E HN 0.606 nan 8.360 nan 0.000 0.453 197 A N 1.638 124.375 122.820 -0.137 0.000 1.852 197 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 197 A C 2.214 179.722 177.584 -0.127 0.000 1.215 197 A CA 2.245 54.208 52.037 -0.123 0.000 0.641 197 A CB -0.664 18.301 19.000 -0.058 0.000 0.838 197 A HN 0.160 nan 8.150 nan 0.000 0.450 198 M N 0.165 119.696 119.600 -0.114 0.000 2.082 198 M HA -0.184 4.296 4.480 -0.000 0.000 0.258 198 M C 2.360 178.582 176.300 -0.129 0.000 1.069 198 M CA 2.437 57.670 55.300 -0.112 0.000 1.102 198 M CB -2.251 30.275 32.600 -0.124 0.000 1.336 198 M HN 0.756 nan 8.290 nan 0.000 0.404 199 T N 0.660 115.129 114.554 -0.143 0.000 2.570 199 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 199 T C 1.991 176.567 174.700 -0.207 0.000 1.071 199 T CA 1.736 63.744 62.100 -0.153 0.000 1.172 199 T CB -1.060 67.722 68.868 -0.142 0.000 0.864 199 T HN 0.403 nan 8.240 nan 0.000 0.421 200 L N 1.388 122.431 121.223 -0.299 0.000 2.072 200 L HA 0.227 4.567 4.340 -0.000 0.000 0.205 200 L C 2.188 178.791 176.870 -0.444 0.000 1.079 200 L CA 0.468 55.004 54.840 -0.506 0.000 0.752 200 L CB -1.265 40.341 42.059 -0.755 0.000 0.906 200 L HN 0.352 nan 8.230 nan 0.000 0.436 201 A N 1.459 124.122 122.820 -0.262 0.000 2.470 201 A HA -0.182 4.138 4.320 -0.000 0.000 0.290 201 A C 1.050 178.600 177.584 -0.055 0.000 1.120 201 A CA 0.453 52.423 52.037 -0.111 0.000 1.013 201 A CB -0.522 18.438 19.000 -0.067 0.000 0.914 201 A HN 0.342 nan 8.150 nan 0.000 0.525 202 D N 0.887 121.282 120.400 -0.007 0.000 2.178 202 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 202 D C 0.907 177.242 176.300 0.059 0.000 0.974 202 D CA 1.496 55.522 54.000 0.044 0.000 0.841 202 D CB 0.289 41.155 40.800 0.109 0.000 0.953 202 D HN 0.749 nan 8.370 nan 0.000 0.478 203 K N -1.120 119.321 120.400 0.070 0.000 2.580 203 K HA 0.493 4.813 4.320 -0.000 0.000 0.288 203 K C -1.505 175.124 176.600 0.049 0.000 1.041 203 K CA -0.593 55.730 56.287 0.060 0.000 0.855 203 K CB 1.487 34.033 32.500 0.077 0.000 1.543 203 K HN -0.207 nan 8.250 nan 0.000 0.388 204 I N -0.114 120.464 120.570 0.014 0.000 3.421 204 I HA 0.396 4.565 4.170 -0.000 0.000 0.319 204 I C -1.350 174.701 176.117 -0.110 0.000 1.258 204 I CA -1.127 60.164 61.300 -0.014 0.000 0.913 204 I CB 2.399 40.413 38.000 0.023 0.000 1.328 204 I HN 0.222 nan 8.210 nan 0.000 0.480 205 V N 2.464 122.293 119.914 -0.141 0.000 2.663 205 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 205 V C -0.571 175.485 176.094 -0.064 0.000 1.085 205 V CA -0.586 61.596 62.300 -0.197 0.000 0.916 205 V CB 1.710 33.221 31.823 -0.518 0.000 1.039 205 V HN 0.380 nan 8.190 nan 0.000 0.453 206 V N 6.307 126.224 119.914 0.005 0.000 2.359 206 V HA 0.145 4.264 4.120 -0.000 0.000 0.248 206 V C 0.803 176.933 176.094 0.060 0.000 1.091 206 V CA 0.290 62.625 62.300 0.058 0.000 1.103 206 V CB -0.139 31.736 31.823 0.086 0.000 1.176 206 V HN 0.609 nan 8.190 nan 0.000 0.488 207 L N 3.299 124.558 121.223 0.059 0.000 2.461 207 L HA 0.289 4.629 4.340 -0.000 0.000 0.259 207 L C 0.415 177.347 176.870 0.103 0.000 1.248 207 L CA 0.347 55.227 54.840 0.066 0.000 0.823 207 L CB 0.339 42.455 42.059 0.095 0.000 1.111 207 L HN 0.697 nan 8.230 nan 0.000 0.516 208 D N 0.311 120.727 120.400 0.027 0.000 2.732 208 D HA 0.329 4.969 4.640 -0.000 0.000 0.203 208 D C -0.458 175.771 176.300 -0.119 0.000 1.342 208 D CA 0.356 54.305 54.000 -0.085 0.000 1.190 208 D CB 0.207 40.834 40.800 -0.289 0.000 1.406 208 D HN 0.826 nan 8.370 nan 0.000 0.597 209 A N 2.004 124.788 122.820 -0.060 0.000 2.546 209 A HA 0.255 4.575 4.320 -0.000 0.000 0.295 209 A C 1.923 179.483 177.584 -0.040 0.000 1.455 209 A CA 1.612 53.619 52.037 -0.050 0.000 0.730 209 A CB -1.969 16.977 19.000 -0.090 0.000 1.111 209 A HN 2.005 nan 8.150 nan 0.000 0.411 210 G N -0.563 108.230 108.800 -0.011 0.000 2.587 210 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.246 210 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.246 210 G C 0.551 175.439 174.900 -0.020 0.000 1.058 210 G CA 1.219 46.312 45.100 -0.012 0.000 0.658 210 G HN 1.298 nan 8.290 nan 0.000 0.538 211 R N 0.148 120.623 120.500 -0.042 0.000 2.539 211 R HA 0.374 4.713 4.340 -0.000 0.000 0.275 211 R C 0.366 176.645 176.300 -0.036 0.000 1.077 211 R CA -0.189 55.884 56.100 -0.046 0.000 1.097 211 R CB 1.118 31.378 30.300 -0.066 0.000 1.018 211 R HN 0.112 nan 8.270 nan 0.000 0.483 212 V N 3.873 123.767 119.914 -0.034 0.000 2.157 212 V HA -0.029 4.091 4.120 -0.000 0.000 0.241 212 V C 1.556 177.637 176.094 -0.022 0.000 1.349 212 V CA 0.407 62.686 62.300 -0.035 0.000 1.319 212 V CB -0.275 31.523 31.823 -0.042 0.000 1.421 212 V HN 0.918 nan 8.190 nan 0.000 0.501 213 A N 3.348 126.165 122.820 -0.004 0.000 1.892 213 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 213 A C 1.114 178.717 177.584 0.032 0.000 1.188 213 A CA 1.750 53.800 52.037 0.021 0.000 0.631 213 A CB 0.005 19.060 19.000 0.093 0.000 0.822 213 A HN 0.717 nan 8.150 nan 0.000 0.447 214 Q N -3.273 116.544 119.800 0.028 0.000 2.738 214 Q HA 0.561 4.901 4.340 -0.000 0.000 0.301 214 Q C -2.120 173.880 176.000 -0.000 0.000 0.901 214 Q CA -0.647 55.172 55.803 0.027 0.000 0.756 214 Q CB 1.544 30.320 28.738 0.064 0.000 1.463 214 Q HN 0.199 nan 8.270 nan 0.000 0.432 215 V N -0.129 119.791 119.914 0.009 0.000 3.078 215 V HA 1.009 5.129 4.120 -0.000 0.000 0.311 215 V C -0.048 176.064 176.094 0.031 0.000 1.138 215 V CA 0.172 62.468 62.300 -0.007 0.000 1.007 215 V CB 1.843 33.659 31.823 -0.012 0.000 1.045 215 V HN 1.055 nan 8.190 nan 0.000 0.432 216 G N 1.326 110.145 108.800 0.032 0.000 2.352 216 G HA2 0.274 4.234 3.960 -0.000 0.000 0.302 216 G HA3 0.274 4.234 3.960 -0.000 0.000 0.302 216 G C -1.703 173.228 174.900 0.053 0.000 1.370 216 G CA -0.963 44.172 45.100 0.058 0.000 0.918 216 G HN 0.467 nan 8.290 nan 0.000 0.610 217 K N 0.348 120.784 120.400 0.060 0.000 2.149 217 K HA 0.342 4.662 4.320 -0.000 0.000 0.245 217 K C -1.468 175.147 176.600 0.026 0.000 1.024 217 K CA -1.397 54.914 56.287 0.040 0.000 0.899 217 K CB 1.136 33.661 32.500 0.041 0.000 1.038 217 K HN 0.098 nan 8.250 nan 0.000 0.496 218 P HA -0.121 nan 4.420 nan 0.000 0.213 218 P C 1.373 178.661 177.300 -0.020 0.000 1.170 218 P CA 1.007 64.094 63.100 -0.023 0.000 0.898 218 P CB 0.130 31.797 31.700 -0.056 0.000 0.787 219 L N -0.184 121.005 121.223 -0.056 0.000 1.989 219 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 219 L C 2.457 179.281 176.870 -0.076 0.000 1.071 219 L CA 1.866 56.618 54.840 -0.146 0.000 0.749 219 L CB -1.599 40.353 42.059 -0.178 0.000 0.890 219 L HN 0.000 nan 8.230 nan 0.000 0.431 220 E N -0.463 119.750 120.200 0.022 0.000 2.086 220 E HA -0.270 4.080 4.350 -0.000 0.000 0.200 220 E C 2.294 178.998 176.600 0.174 0.000 1.012 220 E CA 1.452 57.931 56.400 0.133 0.000 0.812 220 E CB -0.224 29.579 29.700 0.172 0.000 0.743 220 E HN 0.393 nan 8.360 nan 0.000 0.453 221 L N -0.267 121.034 121.223 0.130 0.000 1.989 221 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 221 L C 2.518 179.510 176.870 0.203 0.000 1.071 221 L CA 1.489 56.419 54.840 0.150 0.000 0.749 221 L CB -0.625 41.498 42.059 0.107 0.000 0.890 221 L HN 0.277 nan 8.230 nan 0.000 0.431 222 Y N 0.383 120.678 120.300 -0.007 0.000 2.089 222 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 222 Y C 2.631 178.618 175.900 0.146 0.000 1.139 222 Y CA 1.760 59.861 58.100 0.001 0.000 1.123 222 Y CB -0.783 37.600 38.460 -0.128 0.000 0.980 222 Y HN 0.221 nan 8.280 nan 0.000 0.493 223 H N -2.524 116.517 119.070 -0.049 0.000 2.268 223 H HA -0.107 4.449 4.556 -0.000 0.000 0.304 223 H C 0.169 175.566 175.328 0.114 0.000 1.064 223 H CA 0.943 56.874 56.048 -0.195 0.000 1.316 223 H CB -0.282 29.253 29.762 -0.379 0.000 1.386 223 H HN 0.099 nan 8.280 nan 0.000 0.496 224 Y N 1.559 122.014 120.300 0.258 0.000 2.826 224 Y HA 0.221 4.771 4.550 -0.000 0.000 0.371 224 Y C -2.159 173.848 175.900 0.178 0.000 1.252 224 Y CA -3.640 54.583 58.100 0.205 0.000 1.813 224 Y CB -0.876 37.672 38.460 0.148 0.000 1.913 224 Y HN 0.145 nan 8.280 nan 0.000 0.447 225 P HA 0.046 nan 4.420 nan 0.000 0.271 225 P C 0.585 178.020 177.300 0.226 0.000 1.233 225 P CA 0.371 63.601 63.100 0.217 0.000 0.789 225 P CB 1.161 32.931 31.700 0.117 0.000 0.951 226 A N 1.028 123.958 122.820 0.183 0.000 1.878 226 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 226 A C 0.698 178.389 177.584 0.180 0.000 1.192 226 A CA 1.662 53.792 52.037 0.156 0.000 0.619 226 A CB -0.545 18.526 19.000 0.117 0.000 0.837 226 A HN 0.719 nan 8.150 nan 0.000 0.446 227 D N -3.736 116.767 120.400 0.171 0.000 2.879 227 D HA 0.051 4.691 4.640 -0.000 0.000 0.346 227 D C 0.515 176.760 176.300 -0.092 0.000 1.390 227 D CA -0.449 53.587 54.000 0.059 0.000 0.838 227 D CB 0.148 40.911 40.800 -0.062 0.000 1.416 227 D HN -0.057 nan 8.370 nan 0.000 0.493 228 R N -0.884 119.196 120.500 -0.699 0.000 2.113 228 R HA -0.177 4.163 4.340 -0.000 0.000 0.244 228 R C 2.169 178.418 176.300 -0.086 0.000 1.142 228 R CA 1.995 57.713 56.100 -0.637 0.000 0.953 228 R CB -0.520 29.258 30.300 -0.870 0.000 0.860 228 R HN 0.343 nan 8.270 nan 0.000 0.438 229 F N 0.529 120.364 119.950 -0.191 0.000 2.031 229 F HA -0.215 4.312 4.527 -0.000 0.000 0.295 229 F C 2.166 177.982 175.800 0.027 0.000 1.133 229 F CA 1.679 59.630 58.000 -0.081 0.000 1.188 229 F CB -0.804 38.126 39.000 -0.116 0.000 0.974 229 F HN -0.203 nan 8.300 nan 0.000 0.473 230 V N 0.847 120.815 119.914 0.090 0.000 2.250 230 V HA -0.406 3.714 4.120 -0.000 0.000 0.250 230 V C 2.702 178.851 176.094 0.093 0.000 1.060 230 V CA 2.207 64.541 62.300 0.057 0.000 1.030 230 V CB -1.933 29.966 31.823 0.127 0.000 0.643 230 V HN 0.516 nan 8.190 nan 0.000 0.445 231 A N 0.548 123.452 122.820 0.141 0.000 1.858 231 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 231 A C 2.490 180.189 177.584 0.191 0.000 1.190 231 A CA 2.015 54.154 52.037 0.171 0.000 0.617 231 A CB -1.468 17.675 19.000 0.238 0.000 0.827 231 A HN 0.574 nan 8.150 nan 0.000 0.443 232 G N -1.285 107.661 108.800 0.243 0.000 2.507 232 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 232 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 232 G C 1.343 176.334 174.900 0.151 0.000 1.119 232 G CA 1.338 46.582 45.100 0.240 0.000 0.751 232 G HN 0.375 nan 8.290 nan 0.000 0.574 233 F N 1.767 121.615 119.950 -0.170 0.000 2.012 233 F HA 0.193 4.720 4.527 -0.000 0.000 0.289 233 F C 1.424 177.169 175.800 -0.091 0.000 1.185 233 F CA -0.628 57.258 58.000 -0.191 0.000 1.149 233 F CB -0.838 37.978 39.000 -0.306 0.000 0.994 233 F HN -0.016 nan 8.300 nan 0.000 0.481 234 I N 1.433 121.999 120.570 -0.007 0.000 2.577 234 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 234 I C 0.281 176.349 176.117 -0.081 0.000 1.157 234 I CA 0.576 61.800 61.300 -0.127 0.000 1.418 234 I CB -1.061 36.903 38.000 -0.061 0.000 1.467 234 I HN 0.273 nan 8.210 nan 0.000 0.624 235 G N 2.731 111.453 108.800 -0.130 0.000 2.716 235 G HA2 0.357 4.317 3.960 -0.000 0.000 0.299 235 G HA3 0.357 4.317 3.960 -0.000 0.000 0.299 235 G C -0.211 174.620 174.900 -0.116 0.000 1.450 235 G CA -0.486 44.560 45.100 -0.091 0.000 0.968 235 G HN 0.283 nan 8.290 nan 0.000 0.566 236 S N 0.951 116.581 115.700 -0.117 0.000 2.500 236 S HA 0.061 4.531 4.470 -0.000 0.000 0.210 236 S C -1.068 173.487 174.600 -0.074 0.000 1.101 236 S CA 1.175 59.314 58.200 -0.102 0.000 1.272 236 S CB -0.530 62.614 63.200 -0.093 0.000 1.071 236 S HN 0.536 nan 8.310 nan 0.000 0.397 237 P HA 0.203 nan 4.420 nan 0.000 0.275 237 P C -0.265 177.006 177.300 -0.048 0.000 1.266 237 P CA -0.295 62.779 63.100 -0.044 0.000 0.793 237 P CB 0.406 32.081 31.700 -0.042 0.000 1.074 238 K N 0.602 120.983 120.400 -0.032 0.000 2.286 238 K HA 0.100 4.420 4.320 -0.000 0.000 0.256 238 K C 0.610 177.161 176.600 -0.082 0.000 0.999 238 K CA -0.148 56.130 56.287 -0.016 0.000 0.908 238 K CB 0.167 32.695 32.500 0.047 0.000 0.981 238 K HN 0.462 nan 8.250 nan 0.000 0.500 239 M N 2.364 121.881 119.600 -0.137 0.000 2.232 239 M HA -0.017 4.463 4.480 -0.000 0.000 0.321 239 M C 0.074 176.026 176.300 -0.580 0.000 1.101 239 M CA 0.148 55.257 55.300 -0.317 0.000 1.181 239 M CB 0.509 32.895 32.600 -0.356 0.000 1.432 239 M HN 0.516 nan 8.290 nan 0.000 0.457 240 N N 1.358 119.757 118.700 -0.502 0.000 2.379 240 N HA 0.524 5.264 4.740 -0.000 0.000 0.260 240 N C -1.536 173.572 175.510 -0.670 0.000 1.254 240 N CA 0.322 53.136 53.050 -0.392 0.000 0.958 240 N CB 0.756 39.151 38.487 -0.153 0.000 1.208 240 N HN 0.456 nan 8.380 nan 0.000 0.532 241 F N -0.971 119.026 119.950 0.078 0.000 2.770 241 F HA 0.463 4.990 4.527 -0.000 0.000 0.313 241 F C -1.028 174.814 175.800 0.070 0.000 1.154 241 F CA -0.785 57.274 58.000 0.098 0.000 0.923 241 F CB 0.705 39.778 39.000 0.121 0.000 1.301 241 F HN 0.203 nan 8.300 nan 0.000 0.449 242 L N -1.368 120.048 121.223 0.322 0.000 3.002 242 L HA 0.693 5.033 4.340 -0.000 0.000 0.267 242 L C -3.165 173.777 176.870 0.119 0.000 0.997 242 L CA -1.913 53.027 54.840 0.168 0.000 0.961 242 L CB 0.331 42.456 42.059 0.110 0.000 1.502 242 L HN 0.182 nan 8.230 nan 0.000 0.408 243 P HA 0.585 nan 4.420 nan 0.000 0.278 243 P C -0.962 176.357 177.300 0.032 0.000 1.270 243 P CA -0.110 63.018 63.100 0.047 0.000 0.800 243 P CB 0.489 32.208 31.700 0.031 0.000 1.142 244 V N -5.321 114.601 119.914 0.014 0.000 3.268 244 V HA 0.520 4.640 4.120 -0.000 0.000 0.270 244 V C -1.700 174.384 176.094 -0.017 0.000 1.845 244 V CA -1.018 61.277 62.300 -0.008 0.000 1.004 244 V CB 1.624 33.438 31.823 -0.015 0.000 1.290 244 V HN 0.298 nan 8.190 nan 0.000 0.477 245 K N 0.715 121.093 120.400 -0.037 0.000 2.793 245 K HA 0.337 4.657 4.320 -0.000 0.000 0.269 245 K C -1.004 175.557 176.600 -0.065 0.000 1.124 245 K CA -0.385 55.878 56.287 -0.040 0.000 1.074 245 K CB 1.967 34.444 32.500 -0.038 0.000 1.322 245 K HN 0.745 nan 8.250 nan 0.000 0.532 246 V N 3.367 123.245 119.914 -0.059 0.000 2.462 246 V HA -0.129 3.991 4.120 -0.000 0.000 0.233 246 V C 1.620 177.659 176.094 -0.091 0.000 1.188 246 V CA 1.024 63.277 62.300 -0.079 0.000 1.326 246 V CB -1.422 30.374 31.823 -0.045 0.000 1.325 246 V HN 0.656 nan 8.190 nan 0.000 0.485 247 T N 1.677 116.151 114.554 -0.134 0.000 2.737 247 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 247 T C 0.812 175.445 174.700 -0.111 0.000 1.040 247 T CA 1.564 63.587 62.100 -0.128 0.000 1.142 247 T CB 0.072 68.839 68.868 -0.168 0.000 0.861 247 T HN 1.016 nan 8.240 nan 0.000 0.456 248 A N -0.772 121.958 122.820 -0.150 0.000 2.438 248 A HA 0.695 5.015 4.320 -0.000 0.000 0.301 248 A C -0.524 177.077 177.584 0.028 0.000 1.101 248 A CA -0.148 51.864 52.037 -0.042 0.000 0.621 248 A CB 0.995 20.006 19.000 0.018 0.000 1.350 248 A HN 0.286 nan 8.150 nan 0.000 0.496 249 T N -1.820 112.869 114.554 0.225 0.000 2.722 249 T HA 0.829 5.179 4.350 -0.000 0.000 0.314 249 T C -1.152 173.701 174.700 0.255 0.000 1.675 249 T CA 0.786 63.082 62.100 0.327 0.000 1.003 249 T CB 0.869 69.832 68.868 0.158 0.000 1.602 249 T HN 2.793 nan 8.240 nan 0.000 0.496 250 A N 1.702 124.634 122.820 0.187 0.000 2.489 250 A HA 0.551 4.871 4.320 -0.000 0.000 0.293 250 A C 1.006 178.600 177.584 0.016 0.000 1.004 250 A CA -0.155 51.917 52.037 0.059 0.000 0.626 250 A CB -0.366 18.631 19.000 -0.005 0.000 1.345 250 A HN 1.296 nan 8.150 nan 0.000 0.447 251 I N -0.580 119.984 120.570 -0.010 0.000 2.946 251 I HA -0.333 3.837 4.170 -0.000 0.000 0.220 251 I C 0.663 176.771 176.117 -0.016 0.000 0.832 251 I CA 2.929 64.217 61.300 -0.020 0.000 1.198 251 I CB -1.526 36.448 38.000 -0.042 0.000 0.936 251 I HN 0.801 nan 8.210 nan 0.000 0.370 252 D N 0.188 120.572 120.400 -0.027 0.000 3.279 252 D HA 0.362 5.002 4.640 -0.000 0.000 0.336 252 D C -0.282 176.023 176.300 0.008 0.000 1.512 252 D CA -0.076 53.918 54.000 -0.010 0.000 0.754 252 D CB 0.541 41.326 40.800 -0.026 0.000 1.278 252 D HN 0.451 nan 8.370 nan 0.000 0.553 253 Q N -0.608 119.235 119.800 0.071 0.000 2.575 253 Q HA 0.716 5.056 4.340 -0.000 0.000 0.290 253 Q C -1.433 174.819 176.000 0.420 0.000 0.963 253 Q CA -1.131 54.811 55.803 0.232 0.000 0.783 253 Q CB 3.067 31.870 28.738 0.108 0.000 1.467 253 Q HN -0.084 nan 8.270 nan 0.000 0.402 254 V N 1.391 121.605 119.914 0.499 0.000 2.674 254 V HA 0.154 4.274 4.120 -0.000 0.000 0.279 254 V C -0.735 175.266 176.094 -0.156 0.000 1.051 254 V CA -0.594 61.816 62.300 0.184 0.000 0.912 254 V CB 1.613 33.477 31.823 0.070 0.000 1.044 254 V HN 0.677 nan 8.190 nan 0.000 0.464 255 Q N 2.263 121.656 119.800 -0.678 0.000 2.492 255 Q HA 0.688 5.028 4.340 -0.000 0.000 0.238 255 Q C -0.270 175.474 176.000 -0.428 0.000 1.045 255 Q CA 0.169 55.413 55.803 -0.931 0.000 0.934 255 Q CB 1.709 29.657 28.738 -1.317 0.000 1.276 255 Q HN 0.892 nan 8.270 nan 0.000 0.521 256 V N -2.237 117.463 119.914 -0.357 0.000 3.304 256 V HA 0.667 4.787 4.120 -0.000 0.000 0.287 256 V C -1.681 174.303 176.094 -0.183 0.000 1.640 256 V CA -0.956 61.219 62.300 -0.207 0.000 1.051 256 V CB 1.746 33.479 31.823 -0.149 0.000 1.175 256 V HN 0.976 nan 8.190 nan 0.000 0.475 257 E N 0.736 120.864 120.200 -0.121 0.000 2.388 257 E HA 0.467 4.817 4.350 -0.000 0.000 0.280 257 E C -2.077 174.485 176.600 -0.063 0.000 1.019 257 E CA -0.956 55.385 56.400 -0.099 0.000 0.806 257 E CB 2.212 31.853 29.700 -0.097 0.000 1.246 257 E HN 0.752 nan 8.360 nan 0.000 0.443 258 L N 3.058 124.250 121.223 -0.052 0.000 2.349 258 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 258 L C -1.805 175.050 176.870 -0.025 0.000 1.115 258 L CA -2.150 52.671 54.840 -0.032 0.000 0.820 258 L CB 0.003 42.044 42.059 -0.030 0.000 1.135 258 L HN 0.492 nan 8.230 nan 0.000 0.445 259 P HA 0.064 nan 4.420 nan 0.000 0.238 259 P C -0.390 176.906 177.300 -0.007 0.000 1.729 259 P CA 0.293 63.388 63.100 -0.009 0.000 1.055 259 P CB 0.046 31.746 31.700 0.000 0.000 1.980 260 M N -0.045 119.548 119.600 -0.012 0.000 3.612 260 M HA 0.262 4.742 4.480 -0.000 0.000 0.329 260 M C -2.494 173.798 176.300 -0.014 0.000 1.364 260 M CA -1.622 53.672 55.300 -0.010 0.000 0.902 260 M CB 0.019 32.615 32.600 -0.007 0.000 1.951 260 M HN -0.352 nan 8.290 nan 0.000 0.524 261 P HA -0.213 nan 4.420 nan 0.000 0.216 261 P C 0.997 178.286 177.300 -0.019 0.000 1.154 261 P CA 2.928 66.020 63.100 -0.014 0.000 0.865 261 P CB -0.657 31.037 31.700 -0.011 0.000 0.789 262 N N 0.332 119.019 118.700 -0.023 0.000 2.091 262 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 262 N C 0.963 176.455 175.510 -0.031 0.000 1.021 262 N CA 1.442 54.475 53.050 -0.028 0.000 0.862 262 N CB -0.946 37.521 38.487 -0.034 0.000 1.018 262 N HN 0.018 nan 8.380 nan 0.000 0.429 263 R N -1.545 118.935 120.500 -0.033 0.000 3.953 263 R HA -0.216 4.124 4.340 -0.000 0.000 0.448 263 R C -0.659 175.611 176.300 -0.051 0.000 1.016 263 R CA 1.272 57.349 56.100 -0.039 0.000 1.398 263 R CB -2.750 27.530 30.300 -0.032 0.000 2.021 263 R HN 0.685 nan 8.270 nan 0.000 0.538 264 Q N 2.812 122.581 119.800 -0.051 0.000 2.504 264 Q HA -0.053 4.287 4.340 -0.000 0.000 0.263 264 Q C 0.408 176.357 176.000 -0.085 0.000 1.343 264 Q CA 0.714 56.482 55.803 -0.060 0.000 0.924 264 Q CB -0.091 28.615 28.738 -0.054 0.000 1.551 264 Q HN 0.350 nan 8.270 nan 0.000 0.520 265 Q N 0.529 120.266 119.800 -0.104 0.000 2.651 265 Q HA 0.415 4.755 4.340 -0.000 0.000 0.224 265 Q C -0.217 175.669 176.000 -0.190 0.000 1.094 265 Q CA 0.062 55.764 55.803 -0.168 0.000 1.018 265 Q CB 1.018 29.641 28.738 -0.192 0.000 1.292 265 Q HN 0.432 nan 8.270 nan 0.000 0.588 266 V N -0.645 119.084 119.914 -0.308 0.000 3.002 266 V HA 0.183 4.303 4.120 -0.000 0.000 0.259 266 V C -2.024 173.835 176.094 -0.392 0.000 1.748 266 V CA -0.805 61.332 62.300 -0.272 0.000 0.954 266 V CB 0.648 32.396 31.823 -0.125 0.000 1.323 266 V HN 0.819 nan 8.190 nan 0.000 0.458 267 W N 4.857 126.128 121.300 -0.048 0.000 1.966 267 W HA 0.802 5.462 4.660 -0.000 0.000 0.367 267 W C -0.076 176.400 176.519 -0.072 0.000 1.451 267 W CA -0.007 57.306 57.345 -0.053 0.000 1.538 267 W CB 0.587 30.019 29.460 -0.047 0.000 1.251 267 W HN 0.734 nan 8.180 nan 0.000 0.671 268 L N -0.988 120.351 121.223 0.193 0.000 2.643 268 L HA 0.326 4.666 4.340 -0.000 0.000 0.257 268 L C -2.570 174.333 176.870 0.054 0.000 0.922 268 L CA -2.308 52.557 54.840 0.042 0.000 0.909 268 L CB 1.659 43.700 42.059 -0.031 0.000 1.424 268 L HN 0.088 nan 8.230 nan 0.000 0.422 269 P HA 0.042 nan 4.420 nan 0.000 0.235 269 P C 0.002 177.309 177.300 0.012 0.000 1.670 269 P CA 0.166 63.270 63.100 0.007 0.000 1.017 269 P CB -0.011 31.687 31.700 -0.004 0.000 1.945 270 V N 1.215 121.146 119.914 0.028 0.000 3.214 270 V HA 0.046 4.166 4.120 -0.000 0.000 0.306 270 V C 2.165 178.271 176.094 0.020 0.000 1.078 270 V CA -0.061 62.251 62.300 0.020 0.000 1.077 270 V CB 0.881 32.725 31.823 0.034 0.000 1.121 270 V HN 0.176 nan 8.190 nan 0.000 0.468 271 E N 1.203 121.410 120.200 0.012 0.000 2.107 271 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 271 E C 1.649 178.258 176.600 0.016 0.000 0.982 271 E CA 1.516 57.919 56.400 0.005 0.000 0.809 271 E CB -0.065 29.635 29.700 0.000 0.000 0.756 271 E HN 0.888 nan 8.360 nan 0.000 0.459 272 S N -1.377 114.340 115.700 0.028 0.000 1.707 272 S HA -0.372 4.098 4.470 -0.000 0.000 0.235 272 S C 0.528 175.145 174.600 0.029 0.000 0.875 272 S CA 1.279 59.502 58.200 0.038 0.000 1.437 272 S CB -1.628 61.597 63.200 0.042 0.000 1.819 272 S HN 0.599 nan 8.310 nan 0.000 0.531 273 R N 1.801 122.313 120.500 0.020 0.000 2.644 273 R HA 0.072 4.412 4.340 -0.000 0.000 0.265 273 R C -0.034 176.279 176.300 0.022 0.000 0.985 273 R CA 1.311 57.422 56.100 0.017 0.000 1.097 273 R CB -0.353 29.954 30.300 0.011 0.000 0.931 273 R HN 0.573 nan 8.270 nan 0.000 0.419 274 D N 1.532 121.944 120.400 0.020 0.000 3.278 274 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 274 D C -1.146 175.169 176.300 0.026 0.000 1.149 274 D CA 1.429 55.442 54.000 0.022 0.000 0.957 274 D CB -0.273 40.541 40.800 0.023 0.000 0.913 274 D HN 0.346 nan 8.370 nan 0.000 0.409 275 V N 0.973 120.901 119.914 0.025 0.000 2.944 275 V HA 0.441 4.561 4.120 -0.000 0.000 0.259 275 V C -0.051 176.056 176.094 0.022 0.000 0.849 275 V CA -0.767 61.548 62.300 0.025 0.000 0.976 275 V CB 0.897 32.738 31.823 0.030 0.000 0.997 275 V HN 0.390 nan 8.190 nan 0.000 0.498 276 Q N 2.582 122.392 119.800 0.017 0.000 2.524 276 Q HA 0.499 4.839 4.340 -0.000 0.000 0.246 276 Q C 0.352 176.358 176.000 0.010 0.000 1.063 276 Q CA 0.752 56.563 55.803 0.014 0.000 0.945 276 Q CB 1.633 30.377 28.738 0.011 0.000 1.292 276 Q HN 1.573 nan 8.270 nan 0.000 0.518 277 V N 0.048 119.966 119.914 0.007 0.000 3.596 277 V HA 0.654 4.774 4.120 -0.000 0.000 0.288 277 V C 1.244 177.335 176.094 -0.005 0.000 1.021 277 V CA 0.129 62.429 62.300 -0.001 0.000 1.020 277 V CB 0.115 31.938 31.823 0.001 0.000 1.243 277 V HN 1.303 nan 8.190 nan 0.000 0.433 278 G N -0.298 108.494 108.800 -0.013 0.000 2.216 278 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.269 278 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.269 278 G C 0.652 175.547 174.900 -0.009 0.000 0.981 278 G CA 0.653 45.746 45.100 -0.012 0.000 0.658 278 G HN 2.238 nan 8.290 nan 0.000 0.539 279 A N 0.353 123.169 122.820 -0.006 0.000 2.639 279 A HA 0.467 4.787 4.320 -0.000 0.000 0.295 279 A C 0.848 178.434 177.584 0.002 0.000 1.443 279 A CA 0.210 52.248 52.037 0.001 0.000 1.117 279 A CB -0.240 18.764 19.000 0.007 0.000 1.098 279 A HN 0.358 nan 8.150 nan 0.000 0.552 280 N N 3.107 121.809 118.700 0.004 0.000 2.850 280 N HA -0.018 4.722 4.740 -0.000 0.000 0.324 280 N C 0.528 176.051 175.510 0.021 0.000 1.182 280 N CA 0.674 53.729 53.050 0.007 0.000 1.177 280 N CB -0.554 37.937 38.487 0.007 0.000 1.424 280 N HN 0.700 nan 8.380 nan 0.000 0.536 281 M N -0.534 119.081 119.600 0.025 0.000 1.738 281 M HA 0.103 4.583 4.480 -0.000 0.000 0.184 281 M C 0.809 177.152 176.300 0.072 0.000 1.265 281 M CA 0.058 55.391 55.300 0.055 0.000 0.834 281 M CB 0.237 32.864 32.600 0.046 0.000 1.163 281 M HN 0.257 nan 8.290 nan 0.000 0.436 282 S N 0.878 116.654 115.700 0.126 0.000 2.672 282 S HA 0.448 4.918 4.470 -0.000 0.000 0.291 282 S C -1.057 173.619 174.600 0.127 0.000 1.145 282 S CA -1.008 57.283 58.200 0.152 0.000 1.013 282 S CB 1.275 64.592 63.200 0.194 0.000 1.017 282 S HN 0.518 nan 8.310 nan 0.000 0.487 283 L N 4.520 125.808 121.223 0.107 0.000 2.385 283 L HA 0.570 4.910 4.340 -0.000 0.000 0.285 283 L C 0.670 177.674 176.870 0.223 0.000 1.125 283 L CA 0.254 55.143 54.840 0.080 0.000 0.890 283 L CB -0.282 41.797 42.059 0.033 0.000 1.251 283 L HN 0.971 nan 8.230 nan 0.000 0.445 284 G N 4.594 113.543 108.800 0.248 0.000 2.467 284 G HA2 0.506 4.466 3.960 -0.000 0.000 0.257 284 G HA3 0.506 4.466 3.960 -0.000 0.000 0.257 284 G C -1.063 173.957 174.900 0.200 0.000 1.227 284 G CA -0.183 45.172 45.100 0.425 0.000 0.835 284 G HN 0.697 nan 8.290 nan 0.000 0.556 285 I N -0.227 120.382 120.570 0.064 0.000 2.728 285 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 285 I C -0.600 175.520 176.117 0.004 0.000 1.623 285 I CA -0.858 60.496 61.300 0.090 0.000 1.048 285 I CB 1.346 39.381 38.000 0.058 0.000 1.474 285 I HN 0.689 nan 8.210 nan 0.000 0.439 286 R N 6.893 127.458 120.500 0.108 0.000 2.560 286 R HA 0.514 4.854 4.340 -0.000 0.000 0.270 286 R C -2.007 174.298 176.300 0.008 0.000 1.074 286 R CA -1.363 54.759 56.100 0.036 0.000 1.140 286 R CB 0.005 30.364 30.300 0.099 0.000 1.073 286 R HN 0.385 nan 8.270 nan 0.000 0.527 287 P HA -0.113 nan 4.420 nan 0.000 0.221 287 P C 0.131 177.418 177.300 -0.022 0.000 1.150 287 P CA 1.072 64.191 63.100 0.032 0.000 0.800 287 P CB 0.252 31.961 31.700 0.016 0.000 0.787 288 E N -1.672 118.433 120.200 -0.158 0.000 2.267 288 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 288 E C 1.442 177.730 176.600 -0.521 0.000 0.998 288 E CA 0.938 57.141 56.400 -0.328 0.000 0.830 288 E CB -0.293 29.186 29.700 -0.367 0.000 0.751 288 E HN 0.507 nan 8.360 nan 0.000 0.491 289 H N -0.671 118.452 119.070 0.087 0.000 2.615 289 H HA 0.164 4.720 4.556 -0.000 0.000 0.275 289 H C 0.607 175.968 175.328 0.056 0.000 0.981 289 H CA -0.076 56.008 56.048 0.059 0.000 1.252 289 H CB -0.028 29.749 29.762 0.026 0.000 1.447 289 H HN 0.044 nan 8.280 nan 0.000 0.498 290 L N 3.140 124.447 121.223 0.139 0.000 3.272 290 L HA -0.125 4.215 4.340 -0.000 0.000 0.312 290 L C 0.323 177.242 176.870 0.082 0.000 1.180 290 L CA 0.092 54.983 54.840 0.085 0.000 1.192 290 L CB -0.926 41.178 42.059 0.074 0.000 1.558 290 L HN 0.007 nan 8.230 nan 0.000 0.409 291 L N 3.801 125.058 121.223 0.057 0.000 2.472 291 L HA 0.050 4.390 4.340 -0.000 0.000 0.273 291 L C -1.487 175.377 176.870 -0.009 0.000 1.254 291 L CA -1.240 53.631 54.840 0.053 0.000 0.823 291 L CB -0.157 41.923 42.059 0.035 0.000 1.096 291 L HN 0.279 nan 8.230 nan 0.000 0.521 292 P HA -0.077 nan 4.420 nan 0.000 0.273 292 P C 0.303 177.531 177.300 -0.121 0.000 1.252 292 P CA 0.126 63.215 63.100 -0.017 0.000 0.809 292 P CB 0.354 32.088 31.700 0.055 0.000 1.017 293 S N -0.477 115.135 115.700 -0.147 0.000 2.345 293 S HA -0.165 4.305 4.470 -0.000 0.000 0.219 293 S C 1.472 176.021 174.600 -0.085 0.000 1.031 293 S CA 1.634 59.728 58.200 -0.176 0.000 0.984 293 S CB -1.403 61.700 63.200 -0.160 0.000 0.874 293 S HN 0.549 nan 8.310 nan 0.000 0.451 294 D N 2.963 123.342 120.400 -0.035 0.000 2.077 294 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 294 D C 2.058 178.348 176.300 -0.017 0.000 0.983 294 D CA 1.503 55.493 54.000 -0.016 0.000 0.841 294 D CB -1.131 39.674 40.800 0.008 0.000 0.992 294 D HN 0.535 nan 8.370 nan 0.000 0.450 295 I N 1.484 122.049 120.570 -0.007 0.000 2.148 295 I HA -0.265 3.905 4.170 -0.000 0.000 0.229 295 I C 1.843 177.952 176.117 -0.012 0.000 0.993 295 I CA 1.552 62.849 61.300 -0.004 0.000 1.295 295 I CB -1.056 36.947 38.000 0.005 0.000 1.004 295 I HN 0.121 nan 8.210 nan 0.000 0.386 296 A N 1.261 124.069 122.820 -0.020 0.000 2.327 296 A HA 0.077 4.397 4.320 -0.000 0.000 0.255 296 A C 0.911 178.477 177.584 -0.030 0.000 1.099 296 A CA 0.235 52.257 52.037 -0.024 0.000 0.801 296 A CB 0.039 19.021 19.000 -0.029 0.000 1.062 296 A HN 0.510 nan 8.150 nan 0.000 0.496 297 D N -0.014 120.370 120.400 -0.027 0.000 2.077 297 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 297 D C 0.793 177.071 176.300 -0.037 0.000 0.986 297 D CA 1.313 55.297 54.000 -0.026 0.000 0.829 297 D CB -1.131 39.658 40.800 -0.018 0.000 0.983 297 D HN 0.204 nan 8.370 nan 0.000 0.453 298 V N 2.220 122.109 119.914 -0.043 0.000 2.215 298 V HA -0.079 4.041 4.120 -0.000 0.000 0.225 298 V C 0.594 176.647 176.094 -0.067 0.000 1.499 298 V CA -0.153 62.114 62.300 -0.053 0.000 1.522 298 V CB -2.006 29.782 31.823 -0.057 0.000 1.511 298 V HN 0.105 nan 8.190 nan 0.000 0.490 299 I N 2.503 123.034 120.570 -0.065 0.000 3.161 299 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 299 I C 0.583 176.645 176.117 -0.090 0.000 1.252 299 I CA 0.190 61.441 61.300 -0.080 0.000 1.374 299 I CB 0.199 38.160 38.000 -0.065 0.000 1.359 299 I HN 0.391 nan 8.210 nan 0.000 0.606 300 L N 2.792 123.946 121.223 -0.115 0.000 2.318 300 L HA 0.190 4.530 4.340 -0.000 0.000 0.263 300 L C -0.079 176.705 176.870 -0.143 0.000 1.461 300 L CA -0.196 54.573 54.840 -0.117 0.000 0.749 300 L CB 0.439 42.420 42.059 -0.129 0.000 0.917 300 L HN 0.578 nan 8.230 nan 0.000 0.531 301 E N 0.705 120.839 120.200 -0.111 0.000 2.408 301 E HA 0.626 4.976 4.350 -0.000 0.000 0.259 301 E C 0.443 177.000 176.600 -0.072 0.000 1.110 301 E CA 0.702 57.040 56.400 -0.103 0.000 0.929 301 E CB 1.169 30.832 29.700 -0.062 0.000 0.971 301 E HN 0.474 nan 8.360 nan 0.000 0.438 302 G N 1.219 109.992 108.800 -0.046 0.000 2.377 302 G HA2 0.052 4.012 3.960 -0.000 0.000 0.297 302 G HA3 0.052 4.012 3.960 -0.000 0.000 0.297 302 G C -1.518 173.406 174.900 0.040 0.000 1.547 302 G CA -0.877 44.218 45.100 -0.007 0.000 0.833 302 G HN 0.514 nan 8.290 nan 0.000 0.583 303 E N 0.170 120.399 120.200 0.048 0.000 2.373 303 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 303 E C -0.178 176.479 176.600 0.094 0.000 1.032 303 E CA -0.479 55.963 56.400 0.070 0.000 0.889 303 E CB 1.201 30.932 29.700 0.051 0.000 0.984 303 E HN 0.229 nan 8.360 nan 0.000 0.425 304 V N 5.096 125.077 119.914 0.112 0.000 2.455 304 V HA -0.022 4.098 4.120 -0.000 0.000 0.273 304 V C 0.980 177.130 176.094 0.093 0.000 1.045 304 V CA -0.255 62.121 62.300 0.127 0.000 0.976 304 V CB 1.204 33.101 31.823 0.123 0.000 0.993 304 V HN 0.761 nan 8.190 nan 0.000 0.475 305 Q N 3.454 123.321 119.800 0.112 0.000 2.134 305 Q HA 0.197 4.537 4.340 -0.000 0.000 0.195 305 Q C 0.211 176.230 176.000 0.033 0.000 0.958 305 Q CA 1.019 56.873 55.803 0.085 0.000 0.840 305 Q CB 0.560 29.374 28.738 0.126 0.000 0.918 305 Q HN 0.630 nan 8.270 nan 0.000 0.467 306 V N -1.236 118.695 119.914 0.028 0.000 3.202 306 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 306 V C -1.058 175.025 176.094 -0.020 0.000 1.283 306 V CA -0.926 61.329 62.300 -0.075 0.000 1.065 306 V CB 2.708 34.338 31.823 -0.322 0.000 1.079 306 V HN -0.136 nan 8.190 nan 0.000 0.448 307 V N -0.123 119.762 119.914 -0.049 0.000 2.791 307 V HA 0.297 4.416 4.120 -0.000 0.000 0.258 307 V C -0.298 175.778 176.094 -0.030 0.000 0.875 307 V CA -0.549 61.742 62.300 -0.016 0.000 0.922 307 V CB 0.767 32.578 31.823 -0.020 0.000 1.034 307 V HN 0.936 nan 8.190 nan 0.000 0.492 308 E N 2.940 123.127 120.200 -0.021 0.000 1.855 308 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 308 E C 0.042 176.625 176.600 -0.028 0.000 1.229 308 E CA -0.307 56.080 56.400 -0.022 0.000 1.042 308 E CB 0.320 30.022 29.700 0.003 0.000 1.079 308 E HN 0.469 nan 8.360 nan 0.000 0.434 309 Q N 1.998 121.778 119.800 -0.032 0.000 2.683 309 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 309 Q C 0.467 176.447 176.000 -0.033 0.000 1.057 309 Q CA 0.304 56.086 55.803 -0.035 0.000 0.959 309 Q CB -0.493 28.226 28.738 -0.032 0.000 1.683 309 Q HN 0.581 nan 8.270 nan 0.000 0.423 310 L N -0.163 121.038 121.223 -0.036 0.000 3.301 310 L HA -0.081 4.259 4.340 -0.000 0.000 0.269 310 L C 1.593 178.442 176.870 -0.034 0.000 1.240 310 L CA 0.228 55.048 54.840 -0.033 0.000 1.038 310 L CB -1.376 40.661 42.059 -0.036 0.000 1.406 310 L HN 0.625 nan 8.230 nan 0.000 0.409 311 G N 2.434 111.215 108.800 -0.033 0.000 3.523 311 G HA2 -0.517 3.443 3.960 -0.000 0.000 0.361 311 G HA3 -0.517 3.443 3.960 -0.000 0.000 0.361 311 G C 0.802 175.683 174.900 -0.032 0.000 1.349 311 G CA 1.111 46.193 45.100 -0.030 0.000 1.173 311 G HN 0.824 nan 8.290 nan 0.000 0.709 312 N N 2.614 121.295 118.700 -0.031 0.000 2.735 312 N HA 0.249 4.989 4.740 -0.000 0.000 0.200 312 N C 0.495 175.982 175.510 -0.038 0.000 1.383 312 N CA 2.013 55.045 53.050 -0.031 0.000 0.939 312 N CB -0.169 38.301 38.487 -0.029 0.000 1.074 312 N HN 1.182 nan 8.380 nan 0.000 0.449 313 E N -4.178 115.995 120.200 -0.046 0.000 1.905 313 E HA 0.257 4.607 4.350 -0.000 0.000 0.237 313 E C -1.593 174.963 176.600 -0.072 0.000 1.712 313 E CA -1.074 55.288 56.400 -0.063 0.000 1.018 313 E CB 0.082 29.741 29.700 -0.069 0.000 1.475 313 E HN -0.027 nan 8.360 nan 0.000 0.545 314 T N -0.587 113.904 114.554 -0.104 0.000 2.739 314 T HA 0.534 4.884 4.350 -0.000 0.000 0.303 314 T C -1.521 173.084 174.700 -0.158 0.000 1.389 314 T CA -0.735 61.300 62.100 -0.107 0.000 1.001 314 T CB 1.874 70.681 68.868 -0.102 0.000 1.436 314 T HN 0.535 nan 8.240 nan 0.000 0.500 315 Q N -0.158 119.573 119.800 -0.115 0.000 2.687 315 Q HA 0.739 5.079 4.340 -0.000 0.000 0.295 315 Q C -1.726 174.300 176.000 0.044 0.000 0.920 315 Q CA -0.890 54.855 55.803 -0.097 0.000 0.766 315 Q CB 2.681 31.410 28.738 -0.016 0.000 1.467 315 Q HN 0.562 nan 8.270 nan 0.000 0.415 316 I N 0.460 121.144 120.570 0.191 0.000 2.731 316 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 316 I C -0.809 175.541 176.117 0.388 0.000 1.399 316 I CA -0.608 60.870 61.300 0.297 0.000 1.048 316 I CB 1.996 40.221 38.000 0.376 0.000 1.345 316 I HN 0.554 nan 8.210 nan 0.000 0.425 317 H N 5.639 124.782 119.070 0.122 0.000 2.546 317 H HA 0.652 5.208 4.556 -0.000 0.000 0.365 317 H C -0.659 174.739 175.328 0.116 0.000 1.220 317 H CA -0.504 55.607 56.048 0.105 0.000 1.386 317 H CB 2.015 31.819 29.762 0.070 0.000 1.510 317 H HN 0.334 nan 8.280 nan 0.000 0.591 318 I N 1.827 122.513 120.570 0.193 0.000 2.686 318 I HA -0.051 4.119 4.170 -0.000 0.000 0.280 318 I C -0.738 175.428 176.117 0.081 0.000 1.322 318 I CA -0.229 61.152 61.300 0.134 0.000 1.107 318 I CB 2.076 40.146 38.000 0.117 0.000 1.366 318 I HN 0.481 nan 8.210 nan 0.000 0.443 319 Q N 5.951 125.798 119.800 0.078 0.000 2.325 319 Q HA 0.279 4.619 4.340 -0.000 0.000 0.256 319 Q C 0.093 176.114 176.000 0.034 0.000 1.142 319 Q CA -0.280 55.556 55.803 0.055 0.000 0.902 319 Q CB 0.526 29.297 28.738 0.056 0.000 1.350 319 Q HN 0.411 nan 8.270 nan 0.000 0.449 320 I N 5.403 125.986 120.570 0.020 0.000 3.161 320 I HA -0.101 4.069 4.170 -0.000 0.000 0.284 320 I C -1.221 174.901 176.117 0.009 0.000 1.252 320 I CA -1.415 59.887 61.300 0.003 0.000 1.374 320 I CB 0.157 38.154 38.000 -0.004 0.000 1.359 320 I HN 0.609 nan 8.210 nan 0.000 0.606 321 P HA -0.170 nan 4.420 nan 0.000 0.219 321 P C 0.238 177.544 177.300 0.009 0.000 1.153 321 P CA 1.884 64.987 63.100 0.005 0.000 0.865 321 P CB 0.168 31.867 31.700 -0.002 0.000 0.788 322 S N -4.246 111.460 115.700 0.010 0.000 2.690 322 S HA 0.163 4.633 4.470 -0.000 0.000 0.227 322 S C -0.161 174.449 174.600 0.017 0.000 0.750 322 S CA -0.729 57.479 58.200 0.014 0.000 1.015 322 S CB -1.494 61.712 63.200 0.010 0.000 1.556 322 S HN 0.042 nan 8.310 nan 0.000 0.487 323 I N 1.571 122.153 120.570 0.020 0.000 3.211 323 I HA 0.390 4.560 4.170 -0.000 0.000 0.297 323 I C 1.515 177.652 176.117 0.034 0.000 1.095 323 I CA -0.797 60.520 61.300 0.027 0.000 1.239 323 I CB 0.835 38.854 38.000 0.031 0.000 1.455 323 I HN 0.174 nan 8.210 nan 0.000 0.630 324 R N 2.381 122.906 120.500 0.041 0.000 2.104 324 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 324 R C 0.396 176.726 176.300 0.050 0.000 1.150 324 R CA 1.191 57.317 56.100 0.043 0.000 0.900 324 R CB -0.912 29.416 30.300 0.046 0.000 0.804 324 R HN 0.653 nan 8.270 nan 0.000 0.448 325 Q N 1.378 121.215 119.800 0.060 0.000 2.318 325 Q HA 0.184 4.524 4.340 -0.000 0.000 0.222 325 Q C -0.157 175.880 176.000 0.061 0.000 1.003 325 Q CA -0.632 55.211 55.803 0.065 0.000 0.936 325 Q CB 0.495 29.279 28.738 0.076 0.000 1.204 325 Q HN 0.247 nan 8.270 nan 0.000 0.524 326 N N 0.411 119.148 118.700 0.062 0.000 2.381 326 N HA 0.167 4.907 4.740 -0.000 0.000 0.254 326 N C -0.529 174.996 175.510 0.025 0.000 1.264 326 N CA -0.386 52.698 53.050 0.056 0.000 0.942 326 N CB 0.444 38.988 38.487 0.094 0.000 1.190 326 N HN 0.277 nan 8.380 nan 0.000 0.495 327 L N 0.485 121.722 121.223 0.024 0.000 2.454 327 L HA 0.372 4.712 4.340 -0.000 0.000 0.256 327 L C -0.152 176.704 176.870 -0.023 0.000 1.136 327 L CA -0.363 54.477 54.840 0.001 0.000 0.804 327 L CB 1.161 43.221 42.059 0.002 0.000 1.181 327 L HN 0.283 nan 8.230 nan 0.000 0.469 328 V N 0.900 120.797 119.914 -0.028 0.000 3.234 328 V HA 0.467 4.587 4.120 -0.000 0.000 0.317 328 V C -1.431 174.759 176.094 0.160 0.000 1.147 328 V CA -0.624 61.657 62.300 -0.031 0.000 1.037 328 V CB 1.698 33.460 31.823 -0.101 0.000 1.148 328 V HN 0.651 nan 8.190 nan 0.000 0.455 329 Y N 1.403 121.703 120.300 0.001 0.000 2.434 329 Y HA 0.401 4.951 4.550 -0.000 0.000 0.312 329 Y C -0.214 175.714 175.900 0.046 0.000 1.162 329 Y CA -0.869 57.255 58.100 0.041 0.000 1.471 329 Y CB 0.196 38.719 38.460 0.106 0.000 1.179 329 Y HN 0.594 nan 8.280 nan 0.000 0.485 330 R N 2.536 122.963 120.500 -0.122 0.000 2.583 330 R HA 0.626 4.966 4.340 -0.000 0.000 0.268 330 R C -0.726 175.360 176.300 -0.358 0.000 1.101 330 R CA -0.477 55.478 56.100 -0.242 0.000 1.180 330 R CB 1.217 31.447 30.300 -0.118 0.000 1.128 330 R HN 0.726 nan 8.270 nan 0.000 0.568 331 Q N 0.207 119.848 119.800 -0.266 0.000 2.920 331 Q HA 0.019 4.359 4.340 -0.000 0.000 0.255 331 Q C -1.568 174.359 176.000 -0.122 0.000 0.976 331 Q CA -0.563 55.133 55.803 -0.178 0.000 0.862 331 Q CB 1.051 29.643 28.738 -0.242 0.000 1.952 331 Q HN 0.571 nan 8.270 nan 0.000 0.489 332 N N 1.324 119.987 118.700 -0.062 0.000 2.317 332 N HA 0.090 4.830 4.740 -0.000 0.000 0.245 332 N C -0.351 175.132 175.510 -0.045 0.000 1.294 332 N CA 0.931 53.953 53.050 -0.046 0.000 0.924 332 N CB 0.447 38.921 38.487 -0.021 0.000 1.186 332 N HN 0.747 nan 8.380 nan 0.000 0.495 333 D N -0.955 119.423 120.400 -0.035 0.000 6.755 333 D HA -0.237 4.403 4.640 -0.000 0.000 0.329 333 D C -0.279 175.998 176.300 -0.039 0.000 2.685 333 D CA 0.519 54.501 54.000 -0.030 0.000 1.424 333 D CB 0.064 40.854 40.800 -0.016 0.000 1.200 333 D HN 0.151 nan 8.370 nan 0.000 1.308 334 V N -0.359 119.536 119.914 -0.032 0.000 3.625 334 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 334 V C 0.939 177.010 176.094 -0.039 0.000 1.112 334 V CA 0.422 62.700 62.300 -0.036 0.000 1.173 334 V CB 0.664 32.471 31.823 -0.028 0.000 1.096 334 V HN 0.490 nan 8.190 nan 0.000 0.486 335 V N 2.096 121.981 119.914 -0.048 0.000 4.595 335 V HA 0.152 4.272 4.120 -0.000 0.000 0.378 335 V C -0.424 175.624 176.094 -0.077 0.000 1.195 335 V CA -0.476 61.788 62.300 -0.060 0.000 1.916 335 V CB 0.051 31.833 31.823 -0.068 0.000 0.546 335 V HN 0.641 nan 8.190 nan 0.000 0.480 336 L N 1.572 122.757 121.223 -0.064 0.000 2.516 336 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 336 L C 0.273 177.084 176.870 -0.099 0.000 1.246 336 L CA 0.654 55.456 54.840 -0.064 0.000 0.844 336 L CB 0.705 42.735 42.059 -0.048 0.000 1.106 336 L HN 0.385 nan 8.230 nan 0.000 0.509 337 V N 2.153 122.008 119.914 -0.098 0.000 5.013 337 V HA 0.014 4.134 4.120 -0.000 0.000 0.382 337 V C -0.343 175.699 176.094 -0.086 0.000 1.218 337 V CA -0.632 61.585 62.300 -0.138 0.000 2.014 337 V CB 0.638 32.334 31.823 -0.212 0.000 0.414 337 V HN 0.757 nan 8.190 nan 0.000 0.472 338 E N 1.912 122.076 120.200 -0.059 0.000 2.481 338 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 338 E C 0.426 177.011 176.600 -0.025 0.000 0.992 338 E CA 0.242 56.621 56.400 -0.035 0.000 0.938 338 E CB 1.186 30.871 29.700 -0.025 0.000 0.933 338 E HN 0.637 nan 8.360 nan 0.000 0.453 339 E N 0.506 120.699 120.200 -0.013 0.000 2.569 339 E HA 0.045 4.395 4.350 -0.000 0.000 0.258 339 E C 1.244 177.851 176.600 0.011 0.000 1.390 339 E CA 0.264 56.666 56.400 0.003 0.000 1.049 339 E CB 0.176 29.877 29.700 0.002 0.000 1.009 339 E HN 0.758 nan 8.360 nan 0.000 0.580 340 G N 0.045 108.858 108.800 0.021 0.000 2.934 340 G HA2 -0.423 3.536 3.960 -0.000 0.000 0.231 340 G HA3 -0.423 3.536 3.960 -0.000 0.000 0.231 340 G C 0.566 175.484 174.900 0.030 0.000 1.235 340 G CA 0.482 45.596 45.100 0.023 0.000 0.812 340 G HN 0.868 nan 8.290 nan 0.000 0.521 341 A N -0.053 122.783 122.820 0.026 0.000 2.366 341 A HA 0.615 4.935 4.320 -0.000 0.000 0.250 341 A C 1.002 178.623 177.584 0.062 0.000 1.099 341 A CA 1.583 53.641 52.037 0.034 0.000 0.794 341 A CB -0.006 19.008 19.000 0.022 0.000 1.056 341 A HN 1.533 nan 8.150 nan 0.000 0.499 342 T N -1.244 113.355 114.554 0.074 0.000 2.732 342 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 342 T C -0.614 174.217 174.700 0.218 0.000 0.993 342 T CA 0.358 62.523 62.100 0.110 0.000 0.966 342 T CB 0.033 68.948 68.868 0.078 0.000 1.047 342 T HN 1.211 nan 8.240 nan 0.000 0.527 343 F N -0.719 119.224 119.950 -0.012 0.000 3.032 343 F HA 0.578 5.105 4.527 -0.000 0.000 0.331 343 F C -1.619 174.148 175.800 -0.056 0.000 1.125 343 F CA -0.213 57.771 58.000 -0.027 0.000 0.873 343 F CB 0.550 39.539 39.000 -0.017 0.000 1.374 343 F HN 0.980 nan 8.300 nan 0.000 0.452 344 A N 1.656 123.876 122.820 -0.999 0.000 2.490 344 A HA 0.853 5.173 4.320 -0.000 0.000 0.292 344 A C -2.152 174.882 177.584 -0.918 0.000 1.047 344 A CA 0.066 51.657 52.037 -0.745 0.000 0.632 344 A CB 1.084 19.877 19.000 -0.346 0.000 1.323 344 A HN 1.745 nan 8.150 nan 0.000 0.448 345 I N -3.092 117.147 120.570 -0.551 0.000 3.033 345 I HA 0.715 4.885 4.170 -0.000 0.000 0.306 345 I C 0.062 176.031 176.117 -0.247 0.000 1.473 345 I CA -0.387 60.654 61.300 -0.432 0.000 0.951 345 I CB 0.943 38.618 38.000 -0.541 0.000 1.338 345 I HN 1.301 nan 8.210 nan 0.000 0.518 346 G N 2.194 110.891 108.800 -0.172 0.000 2.353 346 G HA2 0.510 4.470 3.960 -0.000 0.000 0.284 346 G HA3 0.510 4.470 3.960 -0.000 0.000 0.284 346 G C -0.367 174.488 174.900 -0.075 0.000 1.172 346 G CA -0.495 44.542 45.100 -0.105 0.000 0.854 346 G HN 0.702 nan 8.290 nan 0.000 0.485 347 L N 5.582 126.764 121.223 -0.068 0.000 2.480 347 L HA 0.278 4.618 4.340 -0.000 0.000 0.243 347 L C -1.618 175.219 176.870 -0.056 0.000 1.315 347 L CA -1.914 52.894 54.840 -0.054 0.000 1.231 347 L CB -0.211 41.814 42.059 -0.057 0.000 1.444 347 L HN 0.322 nan 8.230 nan 0.000 0.409 348 P HA 0.083 nan 4.420 nan 0.000 0.266 348 P C -2.205 175.030 177.300 -0.108 0.000 1.193 348 P CA -0.919 62.138 63.100 -0.072 0.000 0.770 348 P CB 0.079 31.741 31.700 -0.063 0.000 0.836 349 P HA -0.176 nan 4.420 nan 0.000 0.210 349 P C 1.168 178.310 177.300 -0.263 0.000 1.192 349 P CA 1.617 64.622 63.100 -0.157 0.000 0.913 349 P CB -0.016 31.618 31.700 -0.111 0.000 0.774 350 E N 0.841 120.796 120.200 -0.407 0.000 2.110 350 E HA -0.207 4.143 4.350 -0.000 0.000 0.225 350 E C 1.291 177.533 176.600 -0.596 0.000 1.063 350 E CA 1.267 57.196 56.400 -0.786 0.000 0.906 350 E CB -1.707 26.978 29.700 -1.692 0.000 0.795 350 E HN 0.151 nan 8.360 nan 0.000 0.479 351 R N 0.689 120.894 120.500 -0.491 0.000 2.606 351 R HA 0.179 4.519 4.340 -0.000 0.000 0.276 351 R C -0.502 175.577 176.300 -0.368 0.000 1.416 351 R CA 0.113 55.945 56.100 -0.447 0.000 1.064 351 R CB -0.689 29.223 30.300 -0.647 0.000 1.117 351 R HN 0.261 nan 8.270 nan 0.000 0.543 352 C N 0.928 119.945 119.300 -0.472 0.000 3.272 352 C HA 0.592 5.052 4.460 -0.000 0.000 0.363 352 C C -1.369 173.165 174.990 -0.760 0.000 1.514 352 C CA -0.534 58.256 59.018 -0.381 0.000 1.185 352 C CB 1.743 29.349 27.740 -0.224 0.000 1.716 352 C HN 0.937 nan 8.230 nan 0.000 0.440 353 H N -0.216 118.801 119.070 -0.088 0.000 2.967 353 H HA 0.831 5.387 4.556 -0.000 0.000 0.318 353 H C -1.173 173.929 175.328 -0.377 0.000 1.375 353 H CA -0.165 55.781 56.048 -0.170 0.000 1.132 353 H CB 1.581 31.301 29.762 -0.070 0.000 1.848 353 H HN 0.838 nan 8.280 nan 0.000 0.524 354 L N 0.090 120.928 121.223 -0.641 0.000 3.075 354 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 354 L C -2.093 174.067 176.870 -1.184 0.000 1.006 354 L CA -0.629 53.654 54.840 -0.929 0.000 0.972 354 L CB 1.441 43.304 42.059 -0.327 0.000 1.515 354 L HN 0.609 nan 8.230 nan 0.000 0.402 355 F N -1.520 118.468 119.950 0.064 0.000 2.858 355 F HA 0.725 5.252 4.527 -0.000 0.000 0.319 355 F C -0.268 175.540 175.800 0.014 0.000 1.166 355 F CA -1.134 56.889 58.000 0.039 0.000 0.899 355 F CB 0.682 39.702 39.000 0.033 0.000 1.332 355 F HN 0.533 nan 8.300 nan 0.000 0.461 356 R N 0.330 120.977 120.500 0.244 0.000 2.822 356 R HA 0.269 4.608 4.340 -0.000 0.000 0.277 356 R C 0.762 177.117 176.300 0.092 0.000 1.102 356 R CA -0.421 55.754 56.100 0.124 0.000 1.207 356 R CB 0.278 30.628 30.300 0.082 0.000 1.139 356 R HN 0.713 nan 8.270 nan 0.000 0.557 357 E N 1.107 121.336 120.200 0.048 0.000 2.114 357 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 357 E C 1.377 177.976 176.600 -0.003 0.000 1.008 357 E CA 2.165 58.577 56.400 0.021 0.000 0.810 357 E CB -0.163 29.543 29.700 0.010 0.000 0.739 357 E HN 0.686 nan 8.360 nan 0.000 0.456 358 D N -1.547 118.850 120.400 -0.005 0.000 2.096 358 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 358 D C 1.578 177.835 176.300 -0.072 0.000 0.980 358 D CA 1.911 55.891 54.000 -0.033 0.000 0.860 358 D CB -0.511 40.276 40.800 -0.022 0.000 1.005 358 D HN 0.326 nan 8.370 nan 0.000 0.449 359 G N -1.096 107.663 108.800 -0.069 0.000 4.111 359 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.216 359 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.216 359 G C 0.297 175.122 174.900 -0.125 0.000 0.822 359 G CA 0.415 45.405 45.100 -0.184 0.000 0.845 359 G HN 0.711 nan 8.290 nan 0.000 0.533 360 T N 0.577 115.130 114.554 -0.001 0.000 2.940 360 T HA 0.583 4.933 4.350 -0.000 0.000 0.309 360 T C 0.583 175.407 174.700 0.207 0.000 1.056 360 T CA 0.511 62.650 62.100 0.065 0.000 1.137 360 T CB 1.950 70.850 68.868 0.054 0.000 0.976 360 T HN 1.258 nan 8.240 nan 0.000 0.547 361 A N 1.689 124.666 122.820 0.261 0.000 2.304 361 A HA 0.508 4.827 4.320 -0.000 0.000 0.301 361 A C 0.546 178.250 177.584 0.201 0.000 1.132 361 A CA -0.970 51.305 52.037 0.397 0.000 0.819 361 A CB 0.283 19.572 19.000 0.481 0.000 1.094 361 A HN 1.062 nan 8.150 nan 0.000 0.492 362 C N 2.899 122.285 119.300 0.144 0.000 2.459 362 C HA 0.316 4.776 4.460 -0.000 0.000 0.358 362 C C 1.291 176.313 174.990 0.053 0.000 1.162 362 C CA -0.411 58.644 59.018 0.062 0.000 1.559 362 C CB -2.162 25.581 27.740 0.006 0.000 2.132 362 C HN 0.978 nan 8.230 nan 0.000 0.536 363 R N 3.130 123.650 120.500 0.034 0.000 2.767 363 R HA 0.018 4.358 4.340 -0.000 0.000 0.264 363 R C 0.059 176.351 176.300 -0.014 0.000 0.987 363 R CA 0.764 56.857 56.100 -0.011 0.000 1.114 363 R CB 0.460 30.723 30.300 -0.063 0.000 0.976 363 R HN 0.709 nan 8.270 nan 0.000 0.437 364 R N 3.218 123.694 120.500 -0.039 0.000 2.668 364 R HA 0.249 4.589 4.340 -0.000 0.000 0.279 364 R C 0.811 177.130 176.300 0.032 0.000 0.976 364 R CA -0.804 55.317 56.100 0.035 0.000 0.978 364 R CB 1.036 31.437 30.300 0.168 0.000 1.133 364 R HN 0.611 nan 8.270 nan 0.000 0.484 365 L N 0.112 121.380 121.223 0.074 0.000 2.200 365 L HA 0.059 4.399 4.340 -0.000 0.000 0.200 365 L C 1.328 178.286 176.870 0.148 0.000 1.072 365 L CA 0.317 55.206 54.840 0.081 0.000 0.787 365 L CB -0.257 41.833 42.059 0.053 0.000 0.957 365 L HN 0.651 nan 8.230 nan 0.000 0.459 366 H N 3.451 122.538 119.070 0.028 0.000 5.055 366 H HA -0.079 4.477 4.556 -0.000 0.000 0.163 366 H C -0.083 175.237 175.328 -0.014 0.000 0.878 366 H CA -0.159 55.878 56.048 -0.018 0.000 1.395 366 H CB -0.228 29.478 29.762 -0.093 0.000 1.592 366 H HN 0.179 nan 8.280 nan 0.000 0.926 367 K N 3.925 124.262 120.400 -0.105 0.000 1.915 367 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 367 K C 0.594 177.013 176.600 -0.302 0.000 1.122 367 K CA 0.072 56.286 56.287 -0.121 0.000 1.308 367 K CB -0.023 32.439 32.500 -0.063 0.000 1.052 367 K HN 0.549 nan 8.250 nan 0.000 0.238 368 E N 2.354 122.313 120.200 -0.401 0.000 2.563 368 E HA 0.013 4.363 4.350 -0.000 0.000 0.260 368 E C -1.786 174.654 176.600 -0.267 0.000 1.391 368 E CA -0.976 55.133 56.400 -0.485 0.000 1.079 368 E CB -0.290 28.922 29.700 -0.812 0.000 0.984 368 E HN 0.331 nan 8.360 nan 0.000 0.563 369 P HA 0.003 nan 4.420 nan 0.000 0.272 369 P C 0.787 178.124 177.300 0.061 0.000 1.230 369 P CA 0.564 63.653 63.100 -0.019 0.000 0.788 369 P CB 0.528 32.251 31.700 0.039 0.000 0.949 370 G N 1.237 110.057 108.800 0.034 0.000 2.650 370 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.245 370 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.245 370 G C 0.450 175.367 174.900 0.028 0.000 1.044 370 G CA 0.611 45.730 45.100 0.032 0.000 0.669 370 G HN 0.540 nan 8.290 nan 0.000 0.548 371 V N 2.547 122.481 119.914 0.033 0.000 2.278 371 V HA 0.373 4.493 4.120 -0.000 0.000 0.235 371 V C 1.554 177.680 176.094 0.052 0.000 1.281 371 V CA 0.195 62.511 62.300 0.028 0.000 1.351 371 V CB -0.621 31.173 31.823 -0.050 0.000 1.411 371 V HN 1.145 nan 8.190 nan 0.000 0.491 372 A N 4.279 127.131 122.820 0.053 0.000 2.701 372 A HA 0.351 4.671 4.320 -0.000 0.000 0.290 372 A C 1.014 178.649 177.584 0.086 0.000 1.534 372 A CA 0.963 53.032 52.037 0.055 0.000 1.137 372 A CB -0.731 18.293 19.000 0.041 0.000 1.032 372 A HN 1.045 nan 8.150 nan 0.000 0.580 373 S N 0.000 115.760 115.700 0.100 0.000 2.498 373 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 373 S CA 0.000 58.274 58.200 0.123 0.000 1.107 373 S CB 0.000 63.244 63.200 0.073 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517