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_D 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 3.911 3 S HA 0.297 4.766 4.470 -0.001 0.000 0.188 3 S C 0.639 175.273 174.600 0.055 0.000 1.147 3 S CA 0.356 58.603 58.200 0.079 0.000 0.961 3 S CB -1.296 61.947 63.200 0.071 0.000 1.582 3 S HN 2.123 nan 8.310 nan 0.000 0.458 4 V N 1.993 121.947 119.914 0.067 0.000 3.484 4 V HA 0.342 4.462 4.120 -0.001 0.000 0.304 4 V C -0.166 175.950 176.094 0.036 0.000 1.116 4 V CA 0.541 62.885 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 2.570 122.412 119.800 0.069 0.000 2.975 5 Q HA 0.614 4.954 4.340 -0.001 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 1.303 29.990 28.738 -0.085 0.000 1.440 5 Q HN 0.565 nan 8.270 nan 0.000 0.475 6 L N -0.664 120.602 121.223 0.070 0.000 2.720 6 L HA 0.573 4.912 4.340 -0.001 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 2.588 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 0.841 120.701 119.800 0.100 0.000 2.380 7 Q HA 0.392 4.732 4.340 -0.001 0.000 0.245 7 Q C -0.831 175.202 176.000 0.056 0.000 0.893 7 Q CA -0.681 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 0.120 118.836 118.700 0.027 0.000 2.696 8 N HA -0.166 4.573 4.740 -0.001 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 37.611 38.487 0.014 0.000 1.020 8 N HN 0.351 nan 8.380 nan 0.000 0.548 9 V N -0.376 119.547 119.914 0.014 0.000 3.376 9 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 9 V C 1.216 177.298 176.094 -0.021 0.000 1.100 9 V CA 0.320 62.621 62.300 0.002 0.000 1.126 9 V CB 1.462 33.292 31.823 0.013 0.000 1.085 9 V HN 0.390 nan 8.190 nan 0.000 0.480 10 T N 0.985 115.513 114.554 -0.044 0.000 2.686 10 T HA 0.586 4.936 4.350 -0.001 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 5.052 4.320 -0.001 0.000 0.294 11 K C -2.335 174.122 176.600 -0.239 0.000 1.037 11 K CA -0.461 55.687 56.287 -0.232 0.000 0.858 11 K CB 1.699 33.981 32.500 -0.364 0.000 1.521 11 K HN 1.211 nan 8.250 nan 0.000 0.386 12 A N 1.622 124.264 122.820 -0.297 0.000 2.171 12 A HA 0.254 4.573 4.320 -0.001 0.000 0.303 12 A C -1.972 175.553 177.584 -0.097 0.000 1.009 12 A CA -0.615 51.307 52.037 -0.191 0.000 1.015 12 A CB -0.456 18.495 19.000 -0.082 0.000 1.372 12 A HN 0.673 nan 8.150 nan 0.000 0.355 13 W N 3.397 124.698 121.300 0.001 0.000 1.664 13 W HA 0.300 4.959 4.660 -0.001 0.000 0.545 13 W C 1.496 178.015 176.519 -0.001 0.000 0.677 13 W CA 1.629 58.975 57.345 0.001 0.000 2.314 13 W CB -0.115 29.345 29.460 0.001 0.000 1.370 13 W HN 1.649 nan 8.180 nan 0.000 0.206 14 G N 0.715 109.620 108.800 0.175 0.000 2.889 14 G HA2 -0.484 3.476 3.960 -0.001 0.000 0.308 14 G HA3 -0.484 3.476 3.960 -0.001 0.000 0.308 14 G C 1.272 176.213 174.900 0.069 0.000 1.248 14 G CA 0.620 45.782 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 4.335 4.350 -0.001 0.000 0.191 15 E C 2.016 178.645 176.600 0.049 0.000 0.988 15 E CA 1.364 57.793 56.400 0.049 0.000 0.799 15 E CB -0.588 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 3.398 123.365 119.914 0.088 0.000 2.358 16 V HA -0.083 4.036 4.120 -0.001 0.000 0.234 16 V C 0.545 176.656 176.094 0.029 0.000 1.239 16 V CA 0.114 62.472 62.300 0.097 0.000 1.343 16 V CB -0.886 31.061 31.823 0.208 0.000 1.377 16 V HN -0.021 nan 8.190 nan 0.000 0.487 17 V N 4.479 124.386 119.914 -0.012 0.000 2.220 17 V HA -0.037 4.083 4.120 -0.001 0.000 0.236 17 V C 1.403 177.452 176.094 -0.075 0.000 1.314 17 V CA 0.725 62.989 62.300 -0.060 0.000 1.349 17 V CB 0.184 31.980 31.823 -0.045 0.000 1.428 17 V HN 0.689 nan 8.190 nan 0.000 0.495 18 V N 3.554 123.392 119.914 -0.126 0.000 2.229 18 V HA -0.100 4.020 4.120 -0.001 0.000 0.243 18 V C 1.607 177.643 176.094 -0.098 0.000 1.042 18 V CA 1.728 63.967 62.300 -0.102 0.000 1.000 18 V CB 0.442 32.186 31.823 -0.132 0.000 0.637 18 V HN 0.812 nan 8.190 nan 0.000 0.446 19 S N 0.099 115.716 115.700 -0.139 0.000 2.596 19 S HA 0.308 4.777 4.470 -0.001 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 0.766 63.898 63.200 -0.112 0.000 0.923 19 S HN 0.454 nan 8.310 nan 0.000 0.567 20 K N 1.889 122.258 120.400 -0.052 0.000 3.072 20 K HA 0.108 4.428 4.320 -0.001 0.000 0.216 20 K C -1.082 175.497 176.600 -0.034 0.000 1.253 20 K CA -0.114 56.146 56.287 -0.045 0.000 0.891 20 K CB -0.539 31.933 32.500 -0.046 0.000 1.224 20 K HN 0.686 nan 8.250 nan 0.000 0.570 21 D N 2.240 122.622 120.400 -0.030 0.000 2.686 21 D HA -0.257 4.383 4.640 -0.001 0.000 0.235 21 D C 0.366 176.657 176.300 -0.015 0.000 1.160 21 D CA 1.220 55.209 54.000 -0.019 0.000 0.645 21 D CB -1.871 38.918 40.800 -0.018 0.000 1.039 21 D HN 0.641 nan 8.370 nan 0.000 0.423 22 I N -4.067 116.496 120.570 -0.012 0.000 3.473 22 I HA 0.336 4.505 4.170 -0.001 0.000 0.251 22 I C 0.482 176.597 176.117 -0.004 0.000 1.240 22 I CA -0.215 61.079 61.300 -0.010 0.000 1.030 22 I CB 0.356 38.356 38.000 -0.000 0.000 1.541 22 I HN 0.083 nan 8.210 nan 0.000 0.805 23 N N 0.499 119.194 118.700 -0.010 0.000 3.127 23 N HA 0.704 5.444 4.740 -0.001 0.000 0.239 23 N C -1.348 174.147 175.510 -0.026 0.000 1.407 23 N CA -0.519 52.526 53.050 -0.009 0.000 0.891 23 N CB 2.094 40.572 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 4.733 4.340 -0.001 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 0.277 4.917 4.640 -0.001 0.000 0.252 25 D C -0.969 175.080 176.300 -0.418 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 3.273 123.734 120.570 -0.183 0.000 2.532 26 I HA 0.039 4.209 4.170 -0.001 0.000 0.302 26 I C 0.824 176.942 176.117 0.001 0.000 1.176 26 I CA -0.134 61.139 61.300 -0.046 0.000 1.975 26 I CB -1.072 36.968 38.000 0.067 0.000 1.536 26 I HN 0.111 nan 8.210 nan 0.000 0.919 27 H N 0.936 120.034 119.070 0.046 0.000 2.830 27 H HA 0.170 4.725 4.556 -0.001 0.000 0.382 27 H C 0.738 176.103 175.328 0.061 0.000 1.423 27 H CA -0.588 55.486 56.048 0.043 0.000 1.464 27 H CB 0.144 29.925 29.762 0.033 0.000 1.495 27 H HN 0.425 nan 8.280 nan 0.000 0.617 28 E N -0.310 120.011 120.200 0.202 0.000 2.455 28 E HA 0.114 4.464 4.350 -0.001 0.000 0.259 28 E C 1.586 178.270 176.600 0.139 0.000 1.245 28 E CA 1.134 57.617 56.400 0.139 0.000 1.013 28 E CB -0.370 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 0.878 109.755 108.800 0.129 0.000 2.343 29 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.264 29 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.264 29 G C 0.456 175.521 174.900 0.275 0.000 0.989 29 G CA 0.994 46.183 45.100 0.149 0.000 0.627 29 G HN 0.565 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 0.505 4.855 4.350 -0.001 0.000 0.256 30 E C -0.442 176.322 176.600 0.274 0.000 1.383 30 E CA -0.025 56.534 56.400 0.265 0.000 1.029 30 E CB 0.297 30.133 29.700 0.228 0.000 1.044 30 E HN 0.393 nan 8.360 nan 0.000 0.595 31 F N 0.848 120.798 119.950 0.000 0.000 2.946 31 F HA 0.174 4.700 4.527 -0.001 0.000 0.399 31 F C -1.084 174.691 175.800 -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 2.058 122.119 119.914 0.245 0.000 3.546 32 V HA 0.606 4.726 4.120 -0.001 0.000 0.296 32 V C 0.099 176.404 176.094 0.352 0.000 1.082 32 V CA 0.095 62.557 62.300 0.270 0.000 1.086 32 V CB 1.392 33.375 31.823 0.265 0.000 1.174 32 V HN 0.571 nan 8.190 nan 0.000 0.464 33 V N -1.220 118.916 119.914 0.370 0.000 2.882 33 V HA 0.548 4.667 4.120 -0.001 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 1.131 33.049 31.823 0.158 0.000 1.071 33 V HN 0.581 nan 8.190 nan 0.000 0.432 34 F N 3.831 123.833 119.950 0.088 0.000 2.375 34 F HA 0.960 5.486 4.527 -0.001 0.000 0.317 34 F C 0.469 176.327 175.800 0.097 0.000 1.124 34 F CA -0.551 57.499 58.000 0.082 0.000 1.050 34 F CB 2.000 41.041 39.000 0.068 0.000 1.314 34 F HN 0.789 nan 8.300 nan 0.000 0.511 35 V N -1.551 118.549 119.914 0.310 0.000 3.062 35 V HA 0.831 4.950 4.120 -0.001 0.000 0.261 35 V C -0.748 175.523 176.094 0.296 0.000 1.772 35 V CA -0.780 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 0.987 110.000 108.800 0.354 0.000 2.315 36 G HA2 0.720 4.680 3.960 -0.001 0.000 0.294 36 G HA3 0.720 4.680 3.960 -0.001 0.000 0.294 36 G C -3.574 171.479 174.900 0.254 0.000 1.300 36 G CA -0.015 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 1.003 32.791 31.700 0.147 0.000 1.114 38 S N -1.548 114.295 115.700 0.239 0.000 2.617 38 S HA 0.369 4.838 4.470 -0.001 0.000 0.255 38 S C 1.525 176.209 174.600 0.140 0.000 1.318 38 S CA 0.869 59.193 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 -0.462 108.409 108.800 0.118 0.000 2.196 39 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.268 39 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.268 39 G C 1.316 176.271 174.900 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 -0.910 118.452 119.300 0.104 0.000 2.413 40 C HA 0.399 4.859 4.460 -0.001 0.000 0.277 40 C C 2.687 177.731 174.990 0.089 0.000 1.265 40 C CA 0.962 60.036 59.018 0.094 0.000 1.752 40 C CB -1.186 26.624 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 0.100 0.000 2.176 41 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.252 41 G HA3 -0.303 3.657 3.960 -0.001 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 -0.001 0.000 0.209 42 K C 2.767 179.383 176.600 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 -0.001 0.000 0.230 43 S C 2.078 176.686 174.600 0.013 0.000 1.052 43 S CA 2.214 60.414 58.200 0.001 0.000 1.068 43 S CB -1.007 62.216 63.200 0.038 0.000 0.918 43 S HN 0.367 nan 8.310 nan 0.000 0.448 44 T N 3.679 118.268 114.554 0.058 0.000 2.607 44 T HA -0.111 4.238 4.350 -0.001 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 68.066 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 4.214 4.340 -0.001 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 -0.998 41.133 42.059 0.119 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 4.096 4.340 -0.001 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 -0.218 4.122 4.340 -0.001 0.000 0.236 47 R C 2.299 178.595 176.300 -0.006 0.000 1.135 47 R CA 2.287 58.380 56.100 -0.013 0.000 0.934 47 R CB -0.543 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 -0.001 0.000 0.257 48 M C 2.283 178.575 176.300 -0.012 0.000 1.071 48 M CA 1.898 57.191 55.300 -0.013 0.000 1.096 48 M CB -0.559 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 -0.097 120.463 120.570 -0.017 0.000 2.127 49 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 49 I C 2.728 178.832 176.117 -0.021 0.000 1.075 49 I CA 1.485 62.777 61.300 -0.012 0.000 1.334 49 I CB -0.884 37.104 38.000 -0.019 0.000 1.040 49 I HN 0.269 nan 8.210 nan 0.000 0.405 50 A N 0.021 122.816 122.820 -0.040 0.000 1.841 50 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 50 A C 2.172 179.752 177.584 -0.007 0.000 1.199 50 A CA 2.690 54.705 52.037 -0.037 0.000 0.621 50 A CB -1.082 17.885 19.000 -0.055 0.000 0.835 50 A HN 0.618 nan 8.150 nan 0.000 0.445 51 G N -2.578 106.227 108.800 0.007 0.000 3.302 51 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.216 51 G HA3 -0.054 3.905 3.960 -0.001 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 0.440 nan 8.290 nan 0.000 0.485 52 L N 1.391 122.651 121.223 0.062 0.000 4.052 52 L HA 0.456 4.795 4.340 -0.001 0.000 0.269 52 L C 0.485 177.414 176.870 0.098 0.000 1.360 52 L CA 0.798 55.693 54.840 0.092 0.000 1.006 52 L CB -0.586 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 -0.771 119.477 120.200 0.081 0.000 2.369 53 E HA 0.128 4.477 4.350 -0.001 0.000 0.279 53 E C -0.521 176.112 176.600 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 0.113 114.698 114.554 0.052 0.000 2.899 54 T HA 0.510 4.859 4.350 -0.001 0.000 0.295 54 T C 0.705 175.378 174.700 -0.045 0.000 1.033 54 T CA -0.425 61.678 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 2.764 123.310 120.570 -0.040 0.000 2.261 55 I HA 0.199 4.369 4.170 -0.001 0.000 0.285 55 I C 1.686 177.769 176.117 -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 0.281 114.786 114.554 -0.082 0.000 2.680 56 T HA -0.149 4.200 4.350 -0.001 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 -2.591 113.078 115.700 -0.051 0.000 2.672 57 S HA 0.579 5.049 4.470 -0.001 0.000 0.271 57 S C 0.359 174.944 174.600 -0.025 0.000 1.171 57 S CA -0.511 57.668 58.200 -0.035 0.000 0.817 57 S CB 1.512 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 3.868 3.960 -0.001 0.000 0.273 58 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.273 58 G C -1.309 173.594 174.900 0.004 0.000 1.242 58 G CA 0.697 45.801 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 5.305 4.640 -0.001 0.000 0.327 59 D C -0.623 175.723 176.300 0.076 0.000 1.302 59 D CA 0.365 54.369 54.000 0.008 0.000 0.897 59 D CB 1.470 42.269 40.800 -0.003 0.000 1.420 59 D HN 1.433 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 5.109 4.340 -0.001 0.000 0.260 60 L C -2.138 174.733 176.870 0.002 0.000 0.993 60 L CA -0.528 54.411 54.840 0.165 0.000 0.877 60 L CB 1.786 43.890 42.059 0.075 0.000 1.461 60 L HN 0.353 nan 8.230 nan 0.000 0.413 61 F N 1.512 121.464 119.950 0.003 0.000 2.726 61 F HA 0.765 5.291 4.527 -0.001 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 40.838 39.000 0.004 0.000 1.399 61 F HN 0.383 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 4.625 4.170 -0.001 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 38.694 38.000 0.081 0.000 1.811 62 I HN 0.855 nan 8.210 nan 0.000 0.593 63 G N 2.813 111.691 108.800 0.130 0.000 2.525 63 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 63 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 63 G C 0.001 174.981 174.900 0.135 0.000 1.238 63 G CA -0.292 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 2.105 122.366 120.200 0.103 0.000 2.950 64 E HA 0.347 4.697 4.350 -0.001 0.000 0.312 64 E C 0.665 177.339 176.600 0.123 0.000 1.258 64 E CA 0.840 57.308 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 -0.092 120.417 120.400 0.181 0.000 2.680 65 K HA 0.374 4.694 4.320 -0.001 0.000 0.295 65 K C -0.611 176.002 176.600 0.021 0.000 1.052 65 K CA -0.794 55.549 56.287 0.093 0.000 0.863 65 K CB 1.570 34.098 32.500 0.045 0.000 1.549 65 K HN 0.074 nan 8.250 nan 0.000 0.391 66 R N 1.718 122.106 120.500 -0.185 0.000 2.734 66 R HA 0.173 4.513 4.340 -0.001 0.000 0.242 66 R C -0.395 175.740 176.300 -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 0.003 4.483 4.480 -0.001 0.000 0.201 67 M C 0.643 176.891 176.300 -0.086 0.000 1.148 67 M CA 0.470 55.714 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 4.623 4.740 -0.001 0.000 0.196 68 N C 0.043 175.519 175.510 -0.057 0.000 1.057 68 N CA 0.967 53.966 53.050 -0.085 0.000 0.853 68 N CB 0.103 38.531 38.487 -0.098 0.000 1.051 68 N HN 0.457 nan 8.380 nan 0.000 0.423 69 D N 1.484 121.847 120.400 -0.061 0.000 2.671 69 D HA 0.111 4.751 4.640 -0.001 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 0.168 40.943 40.800 -0.041 0.000 1.113 69 D HN 0.139 nan 8.370 nan 0.000 0.480 70 T N 0.892 115.430 114.554 -0.026 0.000 2.885 70 T HA 0.335 4.684 4.350 -0.001 0.000 0.322 70 T C -2.577 172.118 174.700 -0.007 0.000 1.387 70 T CA -1.065 61.024 62.100 -0.018 0.000 1.041 70 T CB 2.907 71.761 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 -1.258 61.846 63.100 0.007 0.000 0.795 71 P CB 0.349 32.053 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 2.209 65.325 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 0.115 122.949 122.820 0.022 0.000 1.903 73 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 73 A C 2.174 179.760 177.584 0.004 0.000 1.191 73 A CA 2.163 54.209 52.037 0.015 0.000 0.638 73 A CB -1.447 17.562 19.000 0.015 0.000 0.823 73 A HN 0.219 nan 8.150 nan 0.000 0.451 74 E N -0.490 119.711 120.200 0.003 0.000 2.058 74 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 74 E C 1.806 178.406 176.600 -0.001 0.000 0.997 74 E CA 1.136 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 0.616 nan 8.360 nan 0.000 0.450 75 R N 0.501 121.001 120.500 -0.001 0.000 2.425 75 R HA -0.012 4.327 4.340 -0.001 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 -0.001 0.000 0.293 76 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.293 76 G C -0.178 174.706 174.900 -0.026 0.000 0.992 76 G CA 0.228 45.323 45.100 -0.009 0.000 1.247 76 G HN 0.191 nan 8.290 nan 0.000 0.505 77 V N -0.509 119.379 119.914 -0.042 0.000 3.167 77 V HA 1.066 5.185 4.120 -0.001 0.000 0.310 77 V C 0.660 176.695 176.094 -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 1.728 nan 8.190 nan 0.000 0.446 78 G N 1.270 109.983 108.800 -0.146 0.000 2.411 78 G HA2 0.636 4.595 3.960 -0.001 0.000 0.295 78 G HA3 0.636 4.595 3.960 -0.001 0.000 0.295 78 G C -1.657 173.122 174.900 -0.202 0.000 1.542 78 G CA -0.142 44.877 45.100 -0.135 0.000 0.814 78 G HN 1.029 nan 8.290 nan 0.000 0.557 79 M N 1.141 120.636 119.600 -0.175 0.000 2.569 79 M HA 0.498 4.977 4.480 -0.001 0.000 0.287 79 M C -2.065 174.054 176.300 -0.302 0.000 1.130 79 M CA -0.703 54.416 55.300 -0.301 0.000 0.885 79 M CB 1.310 33.632 32.600 -0.463 0.000 1.759 79 M HN 1.160 nan 8.290 nan 0.000 0.515 80 V N 5.169 124.945 119.914 -0.231 0.000 2.408 80 V HA 0.414 4.534 4.120 -0.001 0.000 0.267 80 V C -0.703 175.269 176.094 -0.204 0.000 1.047 80 V CA 0.006 62.253 62.300 -0.089 0.000 0.937 80 V CB 0.074 31.884 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 4.780 4.527 -0.001 0.000 0.309 81 F C 1.589 177.260 175.800 -0.214 0.000 1.246 81 F CA 0.260 58.173 58.000 -0.143 0.000 1.229 81 F CB 0.316 39.240 39.000 -0.126 0.000 1.255 81 F HN 0.537 nan 8.300 nan 0.000 0.558 82 Q N 0.666 120.467 119.800 0.002 0.000 2.045 82 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 82 Q C 2.330 178.122 176.000 -0.346 0.000 0.991 82 Q CA 2.564 58.282 55.803 -0.141 0.000 0.851 82 Q CB -0.406 28.293 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 -0.001 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 -1.688 118.626 120.300 0.023 0.000 2.677 84 Y HA 0.344 4.893 4.550 -0.001 0.000 0.323 84 Y C 0.379 176.287 175.900 0.013 0.000 0.887 84 Y CA -0.115 57.996 58.100 0.018 0.000 0.888 84 Y CB -0.412 38.038 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 -0.011 4.308 4.320 -0.001 0.000 0.281 85 A C -0.970 176.482 177.584 -0.220 0.000 1.396 85 A CA 0.698 52.647 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 0.297 121.389 121.223 -0.217 0.000 2.362 86 L HA 0.611 4.951 4.340 -0.001 0.000 0.275 86 L C -0.036 176.643 176.870 -0.318 0.000 0.998 86 L CA -1.088 53.612 54.840 -0.233 0.000 0.820 86 L CB 1.365 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 4.002 124.191 120.300 -0.185 0.000 2.730 87 Y HA 0.061 4.610 4.550 -0.001 0.000 0.357 87 Y C -1.039 174.754 175.900 -0.179 0.000 1.167 87 Y CA -1.392 56.578 58.100 -0.218 0.000 1.579 87 Y CB -0.118 38.009 38.460 -0.555 0.000 1.262 87 Y HN 0.506 nan 8.280 nan 0.000 0.510 88 P HA -0.337 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 2.347 65.477 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 0.336 119.427 119.070 0.034 0.000 2.256 89 H HA 0.033 4.588 4.556 -0.001 0.000 0.301 89 H C 1.182 176.518 175.328 0.014 0.000 1.062 89 H CA 0.312 56.373 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 0.072 nan 8.280 nan 0.000 0.493 90 L N 2.958 123.743 121.223 -0.731 0.000 2.453 90 L HA 0.034 4.373 4.340 -0.001 0.000 0.272 90 L C 1.338 178.089 176.870 -0.198 0.000 1.182 90 L CA -0.011 54.595 54.840 -0.390 0.000 0.858 90 L CB 0.949 42.709 42.059 -0.499 0.000 1.120 90 L HN 0.467 nan 8.230 nan 0.000 0.474 91 S N 2.468 118.106 115.700 -0.103 0.000 2.625 91 S HA 0.128 4.597 4.470 -0.001 0.000 0.258 91 S C 1.242 175.808 174.600 -0.056 0.000 1.256 91 S CA -0.499 57.663 58.200 -0.065 0.000 0.983 91 S CB 0.825 64.001 63.200 -0.041 0.000 1.032 91 S HN 0.327 nan 8.310 nan 0.000 0.572 92 V N 1.631 121.518 119.914 -0.045 0.000 2.237 92 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 92 V C 3.137 179.218 176.094 -0.022 0.000 1.046 92 V CA 2.310 64.588 62.300 -0.038 0.000 1.007 92 V CB -2.059 29.730 31.823 -0.056 0.000 0.638 92 V HN 0.981 nan 8.190 nan 0.000 0.445 93 A N 0.232 123.039 122.820 -0.022 0.000 1.859 93 A HA -0.307 4.012 4.320 -0.001 0.000 0.217 93 A C 2.171 179.757 177.584 0.003 0.000 1.198 93 A CA 2.412 54.444 52.037 -0.009 0.000 0.629 93 A CB -0.644 18.350 19.000 -0.009 0.000 0.830 93 A HN 0.702 nan 8.150 nan 0.000 0.446 94 E N -0.737 119.460 120.200 -0.004 0.000 2.028 94 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 94 E C 2.085 178.699 176.600 0.023 0.000 0.988 94 E CA 0.891 57.294 56.400 0.005 0.000 0.799 94 E CB -0.384 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 4.532 4.740 -0.001 0.000 0.195 95 N C 1.815 177.390 175.510 0.109 0.000 1.028 95 N CA 1.447 54.484 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 0.415 120.064 119.600 0.082 0.000 2.084 96 M HA -0.139 4.340 4.480 -0.001 0.000 0.259 96 M C 1.340 177.714 176.300 0.123 0.000 1.072 96 M CA 1.757 57.118 55.300 0.101 0.000 1.107 96 M CB -0.373 32.262 32.600 0.057 0.000 1.299 96 M HN 0.188 nan 8.290 nan 0.000 0.413 97 S N 0.198 115.948 115.700 0.084 0.000 3.237 97 S HA -0.078 4.391 4.470 -0.001 0.000 0.255 97 S C 0.802 175.446 174.600 0.073 0.000 1.127 97 S CA -0.068 58.168 58.200 0.059 0.000 1.254 97 S CB -1.109 62.108 63.200 0.028 0.000 1.022 97 S HN 0.367 nan 8.310 nan 0.000 0.477 98 F N 2.364 122.296 119.950 -0.031 0.000 2.104 98 F HA 0.278 4.805 4.527 -0.001 0.000 0.288 98 F C 2.312 178.093 175.800 -0.032 0.000 1.107 98 F CA 1.093 59.056 58.000 -0.062 0.000 1.208 98 F CB -1.027 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 -0.288 3.672 3.960 -0.001 0.000 0.218 99 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 99 G C 1.537 176.335 174.900 -0.171 0.000 1.180 99 G CA 1.575 46.598 45.100 -0.128 0.000 0.774 99 G HN 0.461 nan 8.290 nan 0.000 0.562 100 L N 0.055 121.220 121.223 -0.096 0.000 2.042 100 L HA 0.126 4.465 4.340 -0.001 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 -1.266 40.770 42.059 -0.038 0.000 0.893 100 L HN 0.156 nan 8.230 nan 0.000 0.432 101 K N -0.187 120.116 120.400 -0.160 0.000 2.001 101 K HA -0.189 4.130 4.320 -0.001 0.000 0.214 101 K C 1.973 178.452 176.600 -0.201 0.000 1.050 101 K CA 2.182 58.366 56.287 -0.171 0.000 0.934 101 K CB -0.348 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 0.368 121.401 121.223 -0.318 0.000 1.943 102 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 102 L C 2.463 179.243 176.870 -0.151 0.000 1.074 102 L CA 2.206 56.893 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 -0.001 0.000 0.215 103 A C 1.881 179.425 177.584 -0.067 0.000 1.195 103 A CA 1.627 53.614 52.037 -0.083 0.000 0.616 103 A CB -1.560 17.399 19.000 -0.068 0.000 0.832 103 A HN 0.426 nan 8.150 nan 0.000 0.443 104 G N -1.552 107.207 108.800 -0.069 0.000 2.421 104 G HA2 0.490 4.450 3.960 -0.001 0.000 0.238 104 G HA3 0.490 4.450 3.960 -0.001 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 4.938 4.320 -0.001 0.000 0.304 105 A C -0.732 176.838 177.584 -0.023 0.000 1.085 105 A CA 0.042 52.061 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 1.010 nan 8.150 nan 0.000 0.541 106 K N -0.099 120.290 120.400 -0.018 0.000 6.281 106 K HA -0.128 4.191 4.320 -0.001 0.000 0.629 106 K C 0.651 177.244 176.600 -0.010 0.000 1.517 106 K CA 0.871 57.151 56.287 -0.012 0.000 1.607 106 K CB -0.540 31.955 32.500 -0.009 0.000 1.837 106 K HN 0.876 nan 8.250 nan 0.000 0.354 107 K N 2.062 122.456 120.400 -0.009 0.000 2.074 107 K HA -0.285 4.034 4.320 -0.001 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 -0.001 0.000 0.200 108 E C 1.826 178.429 176.600 0.004 0.000 1.015 108 E CA 2.191 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 0.981 120.897 119.914 0.003 0.000 2.332 109 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 109 V C 2.500 178.598 176.094 0.007 0.000 1.055 109 V CA 1.939 64.242 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 0.553 121.124 120.570 0.002 0.000 2.069 110 I HA -0.342 3.827 4.170 -0.001 0.000 0.237 110 I C 2.386 178.508 176.117 0.009 0.000 1.053 110 I CA 2.462 63.763 61.300 0.002 0.000 1.311 110 I CB -0.646 37.351 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 4.449 4.740 -0.001 0.000 0.194 111 N C 1.909 177.428 175.510 0.014 0.000 1.044 111 N CA 1.324 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 1.904 121.713 119.800 0.014 0.000 2.077 112 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 112 Q C 2.214 178.227 176.000 0.021 0.000 0.989 112 Q CA 1.450 57.263 55.803 0.017 0.000 0.853 112 Q CB -0.111 28.636 28.738 0.015 0.000 0.907 112 Q HN 0.263 nan 8.270 nan 0.000 0.418 113 R N -0.271 120.242 120.500 0.022 0.000 2.112 113 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 113 R C 2.270 178.590 176.300 0.034 0.000 1.137 113 R CA 2.197 58.315 56.100 0.029 0.000 0.944 113 R CB -0.402 29.914 30.300 0.027 0.000 0.857 113 R HN 0.256 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 3.836 4.120 -0.001 0.000 0.245 114 V C 2.196 178.307 176.094 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 -0.178 118.536 118.700 0.024 0.000 2.094 115 N HA -0.235 4.504 4.740 -0.001 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 1.241 121.059 119.800 0.030 0.000 2.014 116 Q HA -0.120 4.220 4.340 -0.001 0.000 0.207 116 Q C 2.087 178.110 176.000 0.039 0.000 0.993 116 Q CA 1.516 57.338 55.803 0.033 0.000 0.850 116 Q CB -0.531 28.227 28.738 0.033 0.000 0.916 116 Q HN 0.190 nan 8.270 nan 0.000 0.417 117 V N 1.396 121.336 119.914 0.044 0.000 2.261 117 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 117 V C 2.628 178.749 176.094 0.046 0.000 1.047 117 V CA 1.906 64.237 62.300 0.052 0.000 1.015 117 V CB -1.458 30.403 31.823 0.064 0.000 0.642 117 V HN 0.490 nan 8.190 nan 0.000 0.446 118 A N -0.006 122.836 122.820 0.037 0.000 1.940 118 A HA -0.371 3.948 4.320 -0.001 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 -0.184 4.165 4.350 -0.001 0.000 0.199 119 E C 2.051 178.681 176.600 0.050 0.000 1.011 119 E CA 2.431 58.861 56.400 0.048 0.000 0.815 119 E CB -0.551 29.174 29.700 0.041 0.000 0.755 119 E HN 0.662 nan 8.360 nan 0.000 0.451 120 V N -0.323 119.619 119.914 0.046 0.000 2.252 120 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 120 V C 2.348 178.473 176.094 0.051 0.000 1.056 120 V CA 2.148 64.475 62.300 0.046 0.000 1.022 120 V CB -0.882 30.969 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 -0.001 0.000 0.225 121 L C 1.570 178.474 176.870 0.057 0.000 1.148 121 L CA 1.421 56.292 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 0.657 nan 8.230 nan 0.000 0.448 122 Q N -0.352 119.489 119.800 0.068 0.000 2.456 122 Q HA -0.205 4.135 4.340 -0.001 0.000 0.325 122 Q C -0.650 175.431 176.000 0.137 0.000 1.453 122 Q CA 0.156 56.022 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 -1.237 120.030 121.223 0.072 0.000 2.806 123 L HA 0.320 4.659 4.340 -0.001 0.000 0.319 123 L C 0.683 177.502 176.870 -0.084 0.000 1.307 123 L CA 0.875 55.658 54.840 -0.095 0.000 0.710 123 L CB 0.594 42.595 42.059 -0.096 0.000 1.093 123 L HN 0.348 nan 8.230 nan 0.000 0.546 124 A N -0.835 122.014 122.820 0.047 0.000 1.898 124 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 124 A C 2.110 179.716 177.584 0.035 0.000 1.183 124 A CA 1.568 53.634 52.037 0.049 0.000 0.622 124 A CB -0.497 18.556 19.000 0.088 0.000 0.824 124 A HN 0.677 nan 8.150 nan 0.000 0.444 125 H N 0.210 119.285 119.070 0.009 0.000 2.270 125 H HA -0.033 4.523 4.556 -0.001 0.000 0.299 125 H C 1.153 176.484 175.328 0.005 0.000 1.077 125 H CA 1.389 57.440 56.048 0.006 0.000 1.294 125 H CB -1.217 28.548 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 -0.691 0.000 3.163 126 L HA -0.054 4.285 4.340 -0.001 0.000 0.261 126 L C 1.528 178.285 176.870 -0.187 0.000 1.313 126 L CA -0.458 54.153 54.840 -0.381 0.000 1.111 126 L CB -0.387 41.400 42.059 -0.454 0.000 1.511 126 L HN 0.099 nan 8.230 nan 0.000 0.419 127 L N 0.033 121.190 121.223 -0.109 0.000 1.993 127 L HA -0.146 4.194 4.340 -0.001 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 -0.772 119.612 120.400 -0.027 0.000 2.084 128 D HA -0.084 4.556 4.640 -0.001 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 1.845 122.329 120.500 -0.026 0.000 2.740 129 R HA -0.006 4.333 4.340 -0.001 0.000 0.263 129 R C 0.968 177.249 176.300 -0.033 0.000 0.997 129 R CA 0.385 56.470 56.100 -0.025 0.000 1.108 129 R CB 0.281 30.566 30.300 -0.024 0.000 0.969 129 R HN 0.272 nan 8.270 nan 0.000 0.431 130 K N 2.086 122.469 120.400 -0.028 0.000 2.118 130 K HA 0.143 4.462 4.320 -0.001 0.000 0.240 130 K C -2.108 174.467 176.600 -0.041 0.000 1.035 130 K CA -1.430 54.837 56.287 -0.033 0.000 0.899 130 K CB 0.207 32.695 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 0.250 120.626 120.400 -0.040 0.000 2.044 132 K HA -0.083 4.236 4.320 -0.001 0.000 0.210 132 K C 1.247 177.826 176.600 -0.036 0.000 1.049 132 K CA 1.640 57.905 56.287 -0.036 0.000 0.927 132 K CB -1.323 31.165 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 0.319 4.638 4.320 -0.001 0.000 0.269 133 A C -0.390 177.178 177.584 -0.027 0.000 1.916 133 A CA 0.119 52.143 52.037 -0.023 0.000 1.492 133 A CB -1.000 17.991 19.000 -0.015 0.000 1.000 133 A HN 0.387 nan 8.150 nan 0.000 0.615 134 L N -0.641 120.561 121.223 -0.034 0.000 2.940 134 L HA 0.295 4.634 4.340 -0.001 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 1.836 43.864 42.059 -0.052 0.000 1.506 134 L HN 0.437 nan 8.230 nan 0.000 0.405 135 S N -0.579 115.102 115.700 -0.032 0.000 2.626 135 S HA 0.265 4.734 4.470 -0.001 0.000 0.257 135 S C 1.069 175.632 174.600 -0.062 0.000 1.288 135 S CA 0.076 58.257 58.200 -0.032 0.000 0.980 135 S CB 1.106 64.299 63.200 -0.013 0.000 0.975 135 S HN 0.853 nan 8.310 nan 0.000 0.577 136 G N 0.424 109.193 108.800 -0.052 0.000 2.433 136 G HA2 0.009 3.969 3.960 -0.001 0.000 0.216 136 G HA3 0.009 3.969 3.960 -0.001 0.000 0.216 136 G C 1.403 176.247 174.900 -0.094 0.000 1.186 136 G CA 0.609 45.662 45.100 -0.077 0.000 0.779 136 G HN 0.990 nan 8.290 nan 0.000 0.543 137 G N 0.045 108.821 108.800 -0.041 0.000 2.422 137 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 137 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 137 G C 1.808 176.687 174.900 -0.035 0.000 1.146 137 G CA 1.060 46.147 45.100 -0.022 0.000 0.769 137 G HN 0.509 nan 8.290 nan 0.000 0.547 138 Q N -0.005 119.771 119.800 -0.040 0.000 2.135 138 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 138 Q C 2.780 178.738 176.000 -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 0.650 121.073 120.500 -0.129 0.000 2.097 139 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 139 R C 2.378 178.594 176.300 -0.140 0.000 1.135 139 R CA 1.790 57.775 56.100 -0.191 0.000 0.934 139 R CB -0.331 29.737 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 4.117 4.340 -0.001 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 -0.705 119.808 120.500 0.023 0.000 2.122 141 R HA -0.210 4.130 4.340 -0.001 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 -0.675 29.637 30.300 0.020 0.000 0.850 141 R HN 0.170 nan 8.270 nan 0.000 0.431 142 V N 0.788 120.710 119.914 0.013 0.000 2.332 142 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 142 V C 2.441 178.562 176.094 0.044 0.000 1.055 142 V CA 1.871 64.183 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 0.741 123.590 122.820 0.047 0.000 1.896 143 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 143 A C 2.212 179.847 177.584 0.085 0.000 1.206 143 A CA 2.652 54.736 52.037 0.078 0.000 0.647 143 A CB -0.760 18.313 19.000 0.123 0.000 0.828 143 A HN 0.554 nan 8.150 nan 0.000 0.455 144 I N -0.460 120.160 120.570 0.083 0.000 2.163 144 I HA -0.248 3.922 4.170 -0.001 0.000 0.243 144 I C 2.728 178.903 176.117 0.097 0.000 1.085 144 I CA 1.225 62.579 61.300 0.090 0.000 1.347 144 I CB -0.908 37.148 38.000 0.095 0.000 1.044 144 I HN 0.417 nan 8.210 nan 0.000 0.408 145 G N 0.757 109.608 108.800 0.085 0.000 2.469 145 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.220 145 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.220 145 G C 1.773 176.725 174.900 0.087 0.000 1.136 145 G CA 0.922 46.073 45.100 0.085 0.000 0.759 145 G HN 0.329 nan 8.290 nan 0.000 0.562 146 R N 0.041 120.596 120.500 0.092 0.000 2.070 146 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 146 R C 2.754 179.101 176.300 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 2.181 116.764 114.554 0.048 0.000 2.665 147 T HA -0.186 4.163 4.350 -0.001 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 -0.050 0.000 1.151 147 T CB -0.370 68.445 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 -0.001 0.000 0.213 148 L C 2.807 179.742 176.870 0.107 0.000 1.072 148 L CA 1.280 56.213 54.840 0.155 0.000 0.755 148 L CB -1.229 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 0.082 0.000 2.278 149 V HA -0.383 3.736 4.120 -0.001 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 -1.232 30.626 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 0.021 0.000 1.865 150 A HA -0.243 4.077 4.320 -0.001 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 -2.092 118.079 120.200 -0.049 0.000 2.298 151 E HA -0.131 4.219 4.350 -0.001 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 -1.707 28.053 29.700 0.100 0.000 1.236 151 E HN 0.528 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 0.594 32.182 31.700 -0.188 0.000 1.882 153 S N -1.486 114.230 115.700 0.026 0.000 2.395 153 S HA -0.199 4.270 4.470 -0.001 0.000 0.352 153 S C 0.712 175.451 174.600 0.232 0.000 1.154 153 S CA 2.007 60.290 58.200 0.137 0.000 2.485 153 S CB -1.432 61.818 63.200 0.083 0.000 2.219 153 S HN 0.260 nan 8.310 nan 0.000 0.539 154 V N 3.089 123.064 119.914 0.102 0.000 2.304 154 V HA 0.356 4.475 4.120 -0.001 0.000 0.269 154 V C -0.340 175.793 176.094 0.065 0.000 1.036 154 V CA -0.204 62.179 62.300 0.139 0.000 0.840 154 V CB 0.122 31.978 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 -0.077 0.000 2.685 155 F HA 0.266 4.793 4.527 -0.001 0.000 0.349 155 F C 0.768 176.452 175.800 -0.194 0.000 1.294 155 F CA -0.318 57.612 58.000 -0.117 0.000 1.201 155 F CB -0.770 38.174 39.000 -0.093 0.000 1.615 155 F HN 0.274 nan 8.300 nan 0.000 0.674 156 L N 2.672 123.828 121.223 -0.111 0.000 2.475 156 L HA 0.393 4.733 4.340 -0.001 0.000 0.253 156 L C -0.274 176.440 176.870 -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 42.622 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 4.469 4.340 -0.001 0.000 0.251 157 L C -0.383 176.217 176.870 -0.451 0.000 1.056 157 L CA -0.016 54.570 54.840 -0.423 0.000 0.936 157 L CB 0.967 42.712 42.059 -0.523 0.000 1.162 157 L HN 0.402 nan 8.230 nan 0.000 0.481 158 D N 3.870 124.039 120.400 -0.384 0.000 2.669 158 D HA 0.018 4.657 4.640 -0.001 0.000 0.229 158 D C 0.017 176.174 176.300 -0.238 0.000 1.092 158 D CA 0.596 54.428 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 -0.456 119.581 120.200 -0.271 0.000 2.305 159 E HA -0.166 4.184 4.350 -0.001 0.000 0.242 159 E C -1.759 174.737 176.600 -0.172 0.000 1.143 159 E CA -0.224 56.069 56.400 -0.180 0.000 0.716 159 E CB -0.457 29.183 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 0.558 121.811 121.223 0.051 0.000 2.869 161 L HA -0.007 4.332 4.340 -0.001 0.000 0.259 161 L C 2.440 179.374 176.870 0.106 0.000 1.162 161 L CA 0.290 55.194 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 0.481 116.230 115.700 0.082 0.000 2.363 162 S HA -0.197 4.273 4.470 -0.001 0.000 0.218 162 S C 1.056 175.716 174.600 0.101 0.000 1.035 162 S CA 0.950 59.202 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 2.282 121.052 118.700 0.116 0.000 2.971 163 N HA 0.585 5.325 4.740 -0.001 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 -0.876 120.399 121.223 0.086 0.000 2.801 164 L HA 0.347 4.686 4.340 -0.001 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 1.462 43.563 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 4.760 4.640 -0.001 0.000 0.244 165 D C 0.792 177.108 176.300 0.028 0.000 1.251 165 D CA 0.227 54.245 54.000 0.029 0.000 0.961 165 D CB 1.243 42.057 40.800 0.023 0.000 1.116 165 D HN 0.597 nan 8.370 nan 0.000 0.484 166 A N 0.890 123.722 122.820 0.019 0.000 1.841 166 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 166 A C 2.314 179.907 177.584 0.015 0.000 1.199 166 A CA 3.110 55.156 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 -0.910 121.918 122.820 0.014 0.000 1.858 167 A HA -0.058 4.262 4.320 -0.001 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 -0.822 18.185 19.000 0.012 0.000 0.827 167 A HN 0.653 nan 8.150 nan 0.000 0.443 168 L N 0.311 121.551 121.223 0.027 0.000 2.013 168 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 168 L C 2.557 179.454 176.870 0.045 0.000 1.073 168 L CA 2.599 57.460 54.840 0.036 0.000 0.753 168 L CB -0.785 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 -0.888 119.639 120.500 0.046 0.000 2.133 169 R HA -0.215 4.124 4.340 -0.001 0.000 0.245 169 R C 1.941 178.270 176.300 0.048 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 3.839 4.120 -0.001 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 30.857 31.823 0.006 0.000 0.638 170 V HN 0.467 nan 8.190 nan 0.000 0.445 171 Q N -0.671 119.144 119.800 0.026 0.000 1.998 171 Q HA -0.251 4.089 4.340 -0.001 0.000 0.209 171 Q C 2.408 178.432 176.000 0.040 0.000 1.002 171 Q CA 2.044 57.864 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 0.465 nan 8.270 nan 0.000 0.416 172 M N 0.275 119.907 119.600 0.053 0.000 2.106 172 M HA -0.198 4.281 4.480 -0.001 0.000 0.259 172 M C 2.111 178.460 176.300 0.083 0.000 1.068 172 M CA 1.594 56.937 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 0.828 121.373 120.500 0.076 0.000 2.103 173 R HA -0.201 4.139 4.340 -0.001 0.000 0.234 173 R C 2.016 178.335 176.300 0.032 0.000 1.132 173 R CA 1.969 58.110 56.100 0.068 0.000 0.925 173 R CB -0.291 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 1.830 122.408 120.570 0.013 0.000 2.208 174 I HA -0.242 3.928 4.170 -0.001 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 4.131 4.350 -0.001 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 29.302 29.700 0.061 0.000 0.749 175 E HN 0.367 nan 8.360 nan 0.000 0.450 176 I N 1.076 121.707 120.570 0.101 0.000 2.145 176 I HA -0.284 3.886 4.170 -0.001 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 0.599 116.318 115.700 0.032 0.000 2.359 177 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 177 S C 2.229 176.860 174.600 0.052 0.000 1.039 177 S CA 1.577 59.773 58.200 -0.006 0.000 1.042 177 S CB -0.121 63.046 63.200 -0.055 0.000 0.915 177 S HN 0.395 nan 8.310 nan 0.000 0.439 178 R N 0.252 120.773 120.500 0.035 0.000 2.083 178 R HA -0.059 4.280 4.340 -0.001 0.000 0.237 178 R C 2.353 178.669 176.300 0.026 0.000 1.137 178 R CA 1.553 57.666 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 0.259 121.512 121.223 0.050 0.000 1.971 179 L HA -0.278 4.061 4.340 -0.001 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 1.635 120.715 119.070 0.017 0.000 2.265 180 H HA -0.233 4.322 4.556 -0.001 0.000 0.295 180 H C 2.259 177.598 175.328 0.018 0.000 1.084 180 H CA 2.525 58.609 56.048 0.060 0.000 1.261 180 H CB 0.171 30.076 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 -0.207 4.112 4.320 -0.001 0.000 0.210 181 K C 2.612 179.106 176.600 -0.176 0.000 1.049 181 K CA 1.435 57.555 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 0.177 nan 8.250 nan 0.000 0.440 182 R N 0.850 121.292 120.500 -0.096 0.000 2.097 182 R HA -0.094 4.246 4.340 -0.001 0.000 0.236 182 R C 2.550 178.805 176.300 -0.075 0.000 1.135 182 R CA 2.107 58.168 56.100 -0.064 0.000 0.934 182 R CB -0.428 29.852 30.300 -0.034 0.000 0.846 182 R HN 0.256 nan 8.270 nan 0.000 0.431 183 L N -1.654 119.517 121.223 -0.087 0.000 2.005 183 L HA -0.024 4.316 4.340 -0.001 0.000 0.207 183 L C 1.732 178.547 176.870 -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 -0.553 108.153 108.800 -0.158 0.000 2.159 184 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.256 184 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.256 184 G C 0.377 175.256 174.900 -0.034 0.000 0.977 184 G CA -0.095 44.910 45.100 -0.160 0.000 0.652 184 G HN 0.156 nan 8.290 nan 0.000 0.531 185 R N 0.448 120.937 120.500 -0.019 0.000 2.822 185 R HA 0.394 4.734 4.340 -0.001 0.000 0.277 185 R C 0.896 177.263 176.300 0.110 0.000 1.102 185 R CA 0.311 56.439 56.100 0.047 0.000 1.207 185 R CB -0.376 29.944 30.300 0.034 0.000 1.139 185 R HN 0.223 nan 8.270 nan 0.000 0.557 186 T N 1.212 115.844 114.554 0.131 0.000 2.748 186 T HA 0.279 4.628 4.350 -0.001 0.000 0.304 186 T C 0.577 175.309 174.700 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 2.105 121.651 119.600 -0.090 0.000 2.659 187 M HA 0.215 4.694 4.480 -0.001 0.000 0.164 187 M C -1.495 174.473 176.300 -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 1.546 121.968 120.570 -0.248 0.000 3.079 188 I HA 0.495 4.665 4.170 -0.001 0.000 0.295 188 I C -0.206 175.826 176.117 -0.143 0.000 1.094 188 I CA -0.063 61.140 61.300 -0.163 0.000 1.295 188 I CB 0.396 38.313 38.000 -0.138 0.000 1.443 188 I HN 0.556 nan 8.210 nan 0.000 0.607 189 Y N 1.070 121.239 120.300 -0.219 0.000 2.779 189 Y HA 0.675 5.224 4.550 -0.001 0.000 0.340 189 Y C -1.648 174.192 175.900 -0.100 0.000 1.252 189 Y CA -0.919 57.099 58.100 -0.138 0.000 1.072 189 Y CB 1.425 39.896 38.460 0.018 0.000 1.343 189 Y HN 0.292 nan 8.280 nan 0.000 0.450 190 V N 1.229 121.507 119.914 0.607 0.000 3.264 190 V HA 0.604 4.724 4.120 -0.001 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 1.723 33.557 31.823 0.018 0.000 1.128 190 V HN 1.050 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 -0.001 0.000 0.101 191 T C -0.273 174.195 174.700 -0.386 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 -0.001 0.000 0.117 192 H C -0.675 174.639 175.328 -0.024 0.000 1.193 192 H CA 0.324 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 5.474 125.959 120.400 0.142 0.000 2.497 193 D HA -0.055 4.585 4.640 -0.001 0.000 0.285 193 D C 1.456 177.726 176.300 -0.050 0.000 1.452 193 D CA 0.262 54.274 54.000 0.020 0.000 1.132 193 D CB 0.475 41.292 40.800 0.028 0.000 1.132 193 D HN 0.284 nan 8.370 nan 0.000 0.555 194 Q N 2.143 121.865 119.800 -0.130 0.000 2.156 194 Q HA -0.213 4.127 4.340 -0.001 0.000 0.211 194 Q C 2.028 177.950 176.000 -0.130 0.000 0.995 194 Q CA 1.329 57.027 55.803 -0.176 0.000 0.877 194 Q CB -0.994 27.583 28.738 -0.269 0.000 0.920 194 Q HN 0.424 nan 8.270 nan 0.000 0.416 195 V N 1.945 121.788 119.914 -0.118 0.000 2.220 195 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 195 V C 2.414 178.446 176.094 -0.103 0.000 1.056 195 V CA 2.407 64.643 62.300 -0.106 0.000 1.016 195 V CB -0.916 30.858 31.823 -0.082 0.000 0.639 195 V HN 0.356 nan 8.190 nan 0.000 0.446 196 E N 0.109 120.257 120.200 -0.085 0.000 2.065 196 E HA -0.309 4.041 4.350 -0.001 0.000 0.201 196 E C 2.312 178.807 176.600 -0.176 0.000 1.016 196 E CA 1.581 57.913 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 1.637 124.374 122.820 -0.137 0.000 1.852 197 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 197 A C 2.214 179.722 177.584 -0.127 0.000 1.215 197 A CA 2.243 54.206 52.037 -0.123 0.000 0.641 197 A CB -0.664 18.302 19.000 -0.058 0.000 0.838 197 A HN 0.160 nan 8.150 nan 0.000 0.450 198 M N 0.165 119.697 119.600 -0.114 0.000 2.082 198 M HA -0.184 4.295 4.480 -0.001 0.000 0.258 198 M C 2.360 178.583 176.300 -0.129 0.000 1.069 198 M CA 2.436 57.669 55.300 -0.112 0.000 1.102 198 M CB -2.250 30.276 32.600 -0.124 0.000 1.336 198 M HN 0.756 nan 8.290 nan 0.000 0.404 199 T N 0.659 115.127 114.554 -0.143 0.000 2.570 199 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 199 T C 1.991 176.567 174.700 -0.207 0.000 1.071 199 T CA 1.735 63.743 62.100 -0.153 0.000 1.172 199 T CB -1.060 67.723 68.868 -0.142 0.000 0.864 199 T HN 0.403 nan 8.240 nan 0.000 0.421 200 L N 1.387 122.430 121.223 -0.299 0.000 2.072 200 L HA 0.227 4.567 4.340 -0.001 0.000 0.205 200 L C 2.188 178.791 176.870 -0.445 0.000 1.079 200 L CA 0.467 55.003 54.840 -0.507 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 1.460 124.122 122.820 -0.263 0.000 2.470 201 A HA -0.182 4.137 4.320 -0.001 0.000 0.290 201 A C 1.050 178.601 177.584 -0.056 0.000 1.120 201 A CA 0.453 52.424 52.037 -0.111 0.000 1.013 201 A CB -0.523 18.437 19.000 -0.067 0.000 0.914 201 A HN 0.342 nan 8.150 nan 0.000 0.525 202 D N 0.884 121.280 120.400 -0.007 0.000 2.178 202 D HA -0.011 4.628 4.640 -0.001 0.000 0.202 202 D C 0.907 177.243 176.300 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 -1.121 119.321 120.400 0.070 0.000 2.580 203 K HA 0.493 4.812 4.320 -0.001 0.000 0.288 203 K C -1.504 175.125 176.600 0.049 0.000 1.041 203 K CA -0.593 55.730 56.287 0.060 0.000 0.855 203 K CB 1.489 34.035 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 -0.001 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 40.412 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 4.268 4.120 -0.001 0.000 0.286 205 V C -0.570 175.485 176.094 -0.064 0.000 1.085 205 V CA -0.586 61.596 62.300 -0.197 0.000 0.916 205 V CB 1.711 33.223 31.823 -0.519 0.000 1.039 205 V HN 0.380 nan 8.190 nan 0.000 0.453 206 V N 6.309 126.226 119.914 0.006 0.000 2.359 206 V HA 0.144 4.264 4.120 -0.001 0.000 0.248 206 V C 0.803 176.932 176.094 0.060 0.000 1.091 206 V CA 0.291 62.626 62.300 0.058 0.000 1.103 206 V CB -0.139 31.735 31.823 0.086 0.000 1.176 206 V HN 0.609 nan 8.190 nan 0.000 0.488 207 L N 3.298 124.557 121.223 0.059 0.000 2.444 207 L HA 0.289 4.629 4.340 -0.001 0.000 0.251 207 L C 0.415 177.347 176.870 0.103 0.000 1.247 207 L CA 0.347 55.226 54.840 0.066 0.000 0.825 207 L CB 0.339 42.456 42.059 0.095 0.000 1.129 207 L HN 0.697 nan 8.230 nan 0.000 0.527 208 D N 0.310 120.726 120.400 0.027 0.000 2.732 208 D HA 0.329 4.968 4.640 -0.001 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 2.003 124.786 122.820 -0.060 0.000 2.546 209 A HA 0.255 4.574 4.320 -0.001 0.000 0.295 209 A C 1.923 179.483 177.584 -0.040 0.000 1.455 209 A CA 1.611 53.618 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 -0.566 108.227 108.800 -0.011 0.000 2.587 210 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.246 210 G HA3 -0.400 3.559 3.960 -0.001 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 1.297 nan 8.290 nan 0.000 0.538 211 R N 0.148 120.622 120.500 -0.042 0.000 2.539 211 R HA 0.373 4.713 4.340 -0.001 0.000 0.275 211 R C 0.367 176.645 176.300 -0.035 0.000 1.077 211 R CA -0.190 55.883 56.100 -0.045 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 3.874 123.768 119.914 -0.034 0.000 2.157 212 V HA -0.029 4.090 4.120 -0.001 0.000 0.241 212 V C 1.556 177.637 176.094 -0.022 0.000 1.349 212 V CA 0.407 62.687 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 3.348 126.166 122.820 -0.004 0.000 1.892 213 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 213 A C 1.114 178.717 177.584 0.032 0.000 1.188 213 A CA 1.749 53.798 52.037 0.021 0.000 0.631 213 A CB 0.005 19.061 19.000 0.093 0.000 0.822 213 A HN 0.717 nan 8.150 nan 0.000 0.447 214 Q N -3.270 116.546 119.800 0.028 0.000 2.738 214 Q HA 0.561 4.900 4.340 -0.001 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 0.028 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 -0.128 119.791 119.914 0.009 0.000 3.078 215 V HA 1.009 5.129 4.120 -0.001 0.000 0.311 215 V C -0.048 176.064 176.094 0.031 0.000 1.138 215 V CA 0.171 62.467 62.300 -0.007 0.000 1.007 215 V CB 1.842 33.658 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 4.233 3.960 -0.001 0.000 0.302 216 G HA3 0.274 4.233 3.960 -0.001 0.000 0.302 216 G C -1.702 173.229 174.900 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 4.661 4.320 -0.001 0.000 0.245 217 K C -1.468 175.148 176.600 0.026 0.000 1.024 217 K CA -1.395 54.916 56.287 0.040 0.000 0.899 217 K CB 1.134 33.659 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 64.093 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 -0.184 121.006 121.223 -0.056 0.000 1.989 219 L HA -0.204 4.135 4.340 -0.001 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 -1.598 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 -0.001 0.000 0.200 220 E C 2.294 178.998 176.600 0.174 0.000 1.012 220 E CA 1.451 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 0.394 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 -0.001 0.000 0.211 221 L C 2.518 179.510 176.870 0.203 0.000 1.071 221 L CA 1.487 56.417 54.840 0.150 0.000 0.749 221 L CB -0.625 41.499 42.059 0.107 0.000 0.890 221 L HN 0.277 nan 8.230 nan 0.000 0.431 222 Y N 0.384 120.680 120.300 -0.007 0.000 2.089 222 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 222 Y C 2.631 178.619 175.900 0.146 0.000 1.139 222 Y CA 1.760 59.861 58.100 0.001 0.000 1.123 222 Y CB -0.784 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 -2.523 116.517 119.070 -0.048 0.000 2.268 223 H HA -0.107 4.448 4.556 -0.001 0.000 0.304 223 H C 0.169 175.566 175.328 0.114 0.000 1.064 223 H CA 0.944 56.875 56.048 -0.194 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 -0.001 0.000 0.371 224 Y C -2.159 173.848 175.900 0.178 0.000 1.252 224 Y CA -3.642 54.581 58.100 0.205 0.000 1.813 224 Y CB -0.877 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 0.585 178.021 177.300 0.226 0.000 1.233 225 P CA 0.372 63.602 63.100 0.217 0.000 0.789 225 P CB 1.160 32.931 31.700 0.117 0.000 0.951 226 A N 1.027 123.957 122.820 0.183 0.000 1.878 226 A HA 0.057 4.377 4.320 -0.001 0.000 0.213 226 A C 0.698 178.390 177.584 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 -0.001 0.000 0.346 227 D C 0.515 176.760 176.300 -0.092 0.000 1.390 227 D CA -0.448 53.587 54.000 0.059 0.000 0.838 227 D CB 0.148 40.910 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 -0.001 0.000 0.244 228 R C 2.170 178.418 176.300 -0.086 0.000 1.142 228 R CA 1.995 57.713 56.100 -0.637 0.000 0.953 228 R CB -0.521 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 0.529 120.365 119.950 -0.191 0.000 2.031 229 F HA -0.215 4.311 4.527 -0.001 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 38.127 39.000 -0.116 0.000 0.974 229 F HN -0.203 nan 8.300 nan 0.000 0.473 230 V N 0.847 120.814 119.914 0.090 0.000 2.250 230 V HA -0.407 3.713 4.120 -0.001 0.000 0.250 230 V C 2.702 178.851 176.094 0.092 0.000 1.060 230 V CA 2.208 64.542 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 0.547 123.451 122.820 0.141 0.000 1.858 231 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 231 A C 2.490 180.189 177.584 0.191 0.000 1.190 231 A CA 2.016 54.155 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 3.697 3.960 -0.001 0.000 0.221 232 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.221 232 G C 1.344 176.334 174.900 0.151 0.000 1.119 232 G CA 1.339 46.583 45.100 0.240 0.000 0.751 232 G HN 0.376 nan 8.290 nan 0.000 0.574 233 F N 1.766 121.614 119.950 -0.170 0.000 2.012 233 F HA 0.194 4.720 4.527 -0.001 0.000 0.289 233 F C 1.424 177.169 175.800 -0.091 0.000 1.185 233 F CA -0.629 57.256 58.000 -0.191 0.000 1.149 233 F CB -0.838 37.979 39.000 -0.306 0.000 0.994 233 F HN -0.016 nan 8.300 nan 0.000 0.481 234 I N 1.434 122.000 120.570 -0.007 0.000 2.577 234 I HA 0.364 4.534 4.170 -0.001 0.000 0.299 234 I C 0.281 176.349 176.117 -0.081 0.000 1.157 234 I CA 0.576 61.799 61.300 -0.127 0.000 1.418 234 I CB -1.060 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 2.730 111.452 108.800 -0.130 0.000 2.716 235 G HA2 0.357 4.317 3.960 -0.001 0.000 0.299 235 G HA3 0.357 4.317 3.960 -0.001 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 0.949 116.579 115.700 -0.117 0.000 2.500 236 S HA 0.061 4.531 4.470 -0.001 0.000 0.210 236 S C -1.069 173.487 174.600 -0.074 0.000 1.101 236 S CA 1.175 59.314 58.200 -0.102 0.000 1.272 236 S CB -0.529 62.615 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 -0.266 177.005 177.300 -0.048 0.000 1.266 237 P CA -0.295 62.778 63.100 -0.044 0.000 0.793 237 P CB 0.407 32.081 31.700 -0.042 0.000 1.074 238 K N 0.604 120.985 120.400 -0.032 0.000 2.286 238 K HA 0.100 4.420 4.320 -0.001 0.000 0.256 238 K C 0.609 177.160 176.600 -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 32.696 32.500 0.047 0.000 0.981 238 K HN 0.462 nan 8.250 nan 0.000 0.500 239 M N 2.367 121.884 119.600 -0.137 0.000 2.232 239 M HA -0.017 4.463 4.480 -0.001 0.000 0.321 239 M C 0.074 176.026 176.300 -0.581 0.000 1.101 239 M CA 0.148 55.258 55.300 -0.317 0.000 1.181 239 M CB 0.509 32.895 32.600 -0.357 0.000 1.432 239 M HN 0.516 nan 8.290 nan 0.000 0.457 240 N N 1.362 119.760 118.700 -0.502 0.000 2.379 240 N HA 0.523 5.263 4.740 -0.001 0.000 0.260 240 N C -1.536 173.572 175.510 -0.670 0.000 1.254 240 N CA 0.323 53.137 53.050 -0.393 0.000 0.958 240 N CB 0.755 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 -0.969 119.027 119.950 0.078 0.000 2.770 241 F HA 0.463 4.990 4.527 -0.001 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 -1.366 120.050 121.223 0.322 0.000 3.002 242 L HA 0.693 5.032 4.340 -0.001 0.000 0.267 242 L C -3.165 173.777 176.870 0.119 0.000 0.997 242 L CA -1.913 53.028 54.840 0.168 0.000 0.961 242 L CB 0.333 42.458 42.059 0.110 0.000 1.502 242 L HN 0.182 nan 8.230 nan 0.000 0.408 243 P HA 0.586 nan 4.420 nan 0.000 0.278 243 P C -0.963 176.356 177.300 0.032 0.000 1.270 243 P CA -0.111 63.017 63.100 0.047 0.000 0.800 243 P CB 0.490 32.209 31.700 0.031 0.000 1.142 244 V N -5.322 114.601 119.914 0.014 0.000 3.268 244 V HA 0.519 4.639 4.120 -0.001 0.000 0.270 244 V C -1.701 174.383 176.094 -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 0.716 121.094 120.400 -0.037 0.000 2.793 245 K HA 0.337 4.657 4.320 -0.001 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 34.445 32.500 -0.038 0.000 1.322 245 K HN 0.745 nan 8.250 nan 0.000 0.532 246 V N 3.369 123.248 119.914 -0.059 0.000 2.462 246 V HA -0.129 3.990 4.120 -0.001 0.000 0.233 246 V C 1.620 177.659 176.094 -0.091 0.000 1.188 246 V CA 1.023 63.276 62.300 -0.079 0.000 1.326 246 V CB -1.420 30.376 31.823 -0.045 0.000 1.325 246 V HN 0.656 nan 8.190 nan 0.000 0.485 247 T N 1.681 116.155 114.554 -0.134 0.000 2.737 247 T HA 0.084 4.433 4.350 -0.001 0.000 0.269 247 T C 0.812 175.445 174.700 -0.111 0.000 1.040 247 T CA 1.565 63.588 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 5.014 4.320 -0.001 0.000 0.301 248 A C -0.525 177.076 177.584 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 -1.820 112.868 114.554 0.225 0.000 2.722 249 T HA 0.829 5.178 4.350 -0.001 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 0.868 69.831 68.868 0.158 0.000 1.602 249 T HN 2.793 nan 8.240 nan 0.000 0.496 250 A N 1.706 124.638 122.820 0.187 0.000 2.489 250 A HA 0.552 4.871 4.320 -0.001 0.000 0.293 250 A C 1.007 178.601 177.584 0.016 0.000 1.004 250 A CA -0.156 51.916 52.037 0.059 0.000 0.626 250 A CB -0.365 18.633 19.000 -0.005 0.000 1.345 250 A HN 1.296 nan 8.150 nan 0.000 0.447 251 I N -0.580 119.983 120.570 -0.010 0.000 2.946 251 I HA -0.333 3.836 4.170 -0.001 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 0.190 120.574 120.400 -0.027 0.000 3.279 252 D HA 0.362 5.001 4.640 -0.001 0.000 0.336 252 D C -0.283 176.022 176.300 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 0.452 nan 8.370 nan 0.000 0.553 253 Q N -0.609 119.234 119.800 0.071 0.000 2.575 253 Q HA 0.716 5.055 4.340 -0.001 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 3.066 31.869 28.738 0.107 0.000 1.467 253 Q HN -0.084 nan 8.270 nan 0.000 0.402 254 V N 1.391 121.604 119.914 0.499 0.000 2.674 254 V HA 0.154 4.274 4.120 -0.001 0.000 0.279 254 V C -0.734 175.267 176.094 -0.156 0.000 1.051 254 V CA -0.594 61.816 62.300 0.184 0.000 0.912 254 V CB 1.612 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 2.262 121.656 119.800 -0.678 0.000 2.492 255 Q HA 0.687 5.027 4.340 -0.001 0.000 0.238 255 Q C -0.270 175.474 176.000 -0.428 0.000 1.045 255 Q CA 0.170 55.414 55.803 -0.930 0.000 0.934 255 Q CB 1.708 29.655 28.738 -1.317 0.000 1.276 255 Q HN 0.892 nan 8.270 nan 0.000 0.521 256 V N -2.238 117.462 119.914 -0.357 0.000 3.304 256 V HA 0.667 4.786 4.120 -0.001 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 0.738 120.865 120.200 -0.121 0.000 2.388 257 E HA 0.467 4.816 4.350 -0.001 0.000 0.280 257 E C -2.077 174.486 176.600 -0.063 0.000 1.019 257 E CA -0.956 55.385 56.400 -0.098 0.000 0.806 257 E CB 2.212 31.854 29.700 -0.097 0.000 1.246 257 E HN 0.752 nan 8.360 nan 0.000 0.443 258 L N 3.059 124.251 121.223 -0.052 0.000 2.349 258 L HA 0.322 4.661 4.340 -0.001 0.000 0.275 258 L C -1.804 175.051 176.870 -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 0.063 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 0.294 63.389 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 -0.048 119.545 119.600 -0.012 0.000 3.612 260 M HA 0.262 4.741 4.480 -0.001 0.000 0.329 260 M C -2.494 173.798 176.300 -0.014 0.000 1.364 260 M CA -1.621 53.673 55.300 -0.010 0.000 0.902 260 M CB 0.021 32.616 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 2.927 66.019 63.100 -0.014 0.000 0.865 261 P CB -0.656 31.037 31.700 -0.011 0.000 0.789 262 N N 0.333 119.020 118.700 -0.023 0.000 2.091 262 N HA -0.237 4.503 4.740 -0.001 0.000 0.193 262 N C 0.963 176.455 175.510 -0.031 0.000 1.021 262 N CA 1.441 54.475 53.050 -0.028 0.000 0.862 262 N CB -0.945 37.522 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 4.123 4.340 -0.001 0.000 0.448 263 R C -0.658 175.612 176.300 -0.051 0.000 1.016 263 R CA 1.273 57.350 56.100 -0.039 0.000 1.398 263 R CB -2.750 27.531 30.300 -0.032 0.000 2.021 263 R HN 0.685 nan 8.270 nan 0.000 0.538 264 Q N 2.814 122.584 119.800 -0.051 0.000 2.504 264 Q HA -0.053 4.286 4.340 -0.001 0.000 0.263 264 Q C 0.407 176.356 176.000 -0.085 0.000 1.343 264 Q CA 0.715 56.482 55.803 -0.060 0.000 0.924 264 Q CB -0.092 28.613 28.738 -0.054 0.000 1.551 264 Q HN 0.350 nan 8.270 nan 0.000 0.520 265 Q N 0.527 120.265 119.800 -0.104 0.000 2.651 265 Q HA 0.414 4.754 4.340 -0.001 0.000 0.224 265 Q C -0.216 175.670 176.000 -0.190 0.000 1.094 265 Q CA 0.063 55.765 55.803 -0.168 0.000 1.018 265 Q CB 1.017 29.640 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 4.302 4.120 -0.001 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 5.461 4.660 -0.001 0.000 0.367 267 W C -0.075 176.401 176.519 -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 30.018 29.460 -0.047 0.000 1.251 267 W HN 0.734 nan 8.180 nan 0.000 0.671 268 L N -0.986 120.353 121.223 0.193 0.000 2.643 268 L HA 0.327 4.666 4.340 -0.001 0.000 0.257 268 L C -2.569 174.333 176.870 0.054 0.000 0.922 268 L CA -2.309 52.556 54.840 0.042 0.000 0.909 268 L CB 1.659 43.700 42.059 -0.030 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 0.001 177.308 177.300 0.012 0.000 1.670 269 P CA 0.166 63.270 63.100 0.007 0.000 1.017 269 P CB -0.010 31.687 31.700 -0.004 0.000 1.945 270 V N 1.216 121.147 119.914 0.028 0.000 3.214 270 V HA 0.046 4.165 4.120 -0.001 0.000 0.306 270 V C 2.164 178.270 176.094 0.020 0.000 1.078 270 V CA -0.062 62.250 62.300 0.020 0.000 1.077 270 V CB 0.884 32.727 31.823 0.034 0.000 1.121 270 V HN 0.176 nan 8.190 nan 0.000 0.468 271 E N 1.202 121.409 120.200 0.012 0.000 2.107 271 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 271 E C 1.649 178.258 176.600 0.016 0.000 0.982 271 E CA 1.515 57.918 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 -1.376 114.341 115.700 0.028 0.000 1.707 272 S HA -0.372 4.097 4.470 -0.001 0.000 0.235 272 S C 0.528 175.146 174.600 0.029 0.000 0.875 272 S CA 1.280 59.503 58.200 0.038 0.000 1.437 272 S CB -1.627 61.598 63.200 0.042 0.000 1.819 272 S HN 0.600 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 4.411 4.340 -0.001 0.000 0.265 273 R C -0.034 176.279 176.300 0.022 0.000 0.985 273 R CA 1.310 57.421 56.100 0.017 0.000 1.097 273 R CB -0.352 29.955 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 -0.001 0.000 0.233 274 D C -1.147 175.169 176.300 0.026 0.000 1.149 274 D CA 1.429 55.443 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 0.974 120.903 119.914 0.025 0.000 2.944 275 V HA 0.441 4.560 4.120 -0.001 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 2.583 122.393 119.800 0.017 0.000 2.524 276 Q HA 0.499 4.838 4.340 -0.001 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 1.574 nan 8.270 nan 0.000 0.518 277 V N 0.049 119.967 119.914 0.007 0.000 3.596 277 V HA 0.654 4.773 4.120 -0.001 0.000 0.288 277 V C 1.244 177.335 176.094 -0.005 0.000 1.021 277 V CA 0.130 62.429 62.300 -0.001 0.000 1.020 277 V CB 0.114 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 -0.298 108.495 108.800 -0.013 0.000 2.216 278 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.269 278 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.269 278 G C 0.652 175.546 174.900 -0.009 0.000 0.981 278 G CA 0.654 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 -0.001 0.000 0.295 279 A C 0.848 178.433 177.584 0.002 0.000 1.443 279 A CA 0.209 52.246 52.037 0.001 0.000 1.117 279 A CB -0.239 18.765 19.000 0.007 0.000 1.098 279 A HN 0.358 nan 8.150 nan 0.000 0.552 280 N N 3.108 121.811 118.700 0.004 0.000 2.850 280 N HA -0.018 4.722 4.740 -0.001 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 -0.553 37.938 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 4.582 4.480 -0.001 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 4.917 4.470 -0.001 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 1.276 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 4.519 125.806 121.223 0.107 0.000 2.385 283 L HA 0.570 4.909 4.340 -0.001 0.000 0.285 283 L C 0.670 177.674 176.870 0.223 0.000 1.125 283 L CA 0.254 55.142 54.840 0.080 0.000 0.890 283 L CB -0.281 41.798 42.059 0.033 0.000 1.251 283 L HN 0.971 nan 8.230 nan 0.000 0.445 284 G N 4.595 113.543 108.800 0.248 0.000 2.467 284 G HA2 0.506 4.466 3.960 -0.001 0.000 0.257 284 G HA3 0.506 4.466 3.960 -0.001 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 -0.228 120.381 120.570 0.064 0.000 2.728 285 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 285 I C -0.599 175.520 176.117 0.003 0.000 1.623 285 I CA -0.858 60.496 61.300 0.090 0.000 1.048 285 I CB 1.346 39.380 38.000 0.058 0.000 1.474 285 I HN 0.689 nan 8.210 nan 0.000 0.439 286 R N 6.892 127.457 120.500 0.108 0.000 2.560 286 R HA 0.514 4.853 4.340 -0.001 0.000 0.270 286 R C -2.007 174.298 176.300 0.007 0.000 1.074 286 R CA -1.362 54.760 56.100 0.036 0.000 1.140 286 R CB 0.004 30.363 30.300 0.099 0.000 1.073 286 R HN 0.385 nan 8.270 nan 0.000 0.527 287 P HA -0.112 nan 4.420 nan 0.000 0.221 287 P C 0.131 177.417 177.300 -0.022 0.000 1.150 287 P CA 1.071 64.190 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 -1.671 118.435 120.200 -0.158 0.000 2.267 288 E HA -0.203 4.146 4.350 -0.001 0.000 0.197 288 E C 1.442 177.730 176.600 -0.520 0.000 0.998 288 E CA 0.938 57.141 56.400 -0.328 0.000 0.830 288 E CB -0.294 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 -0.001 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 3.140 124.446 121.223 0.139 0.000 3.272 290 L HA -0.125 4.215 4.340 -0.001 0.000 0.312 290 L C 0.323 177.243 176.870 0.082 0.000 1.180 290 L CA 0.093 54.983 54.840 0.085 0.000 1.192 290 L CB -0.923 41.180 42.059 0.074 0.000 1.558 290 L HN 0.007 nan 8.230 nan 0.000 0.409 291 L N 3.808 125.065 121.223 0.057 0.000 2.472 291 L HA 0.050 4.390 4.340 -0.001 0.000 0.273 291 L C -1.488 175.377 176.870 -0.009 0.000 1.254 291 L CA -1.242 53.630 54.840 0.053 0.000 0.823 291 L CB -0.156 41.924 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 0.303 177.530 177.300 -0.121 0.000 1.252 292 P CA 0.125 63.215 63.100 -0.017 0.000 0.809 292 P CB 0.355 32.088 31.700 0.055 0.000 1.017 293 S N -0.474 115.137 115.700 -0.147 0.000 2.345 293 S HA -0.165 4.304 4.470 -0.001 0.000 0.219 293 S C 1.472 176.021 174.600 -0.085 0.000 1.031 293 S CA 1.635 59.729 58.200 -0.176 0.000 0.984 293 S CB -1.404 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 2.962 123.342 120.400 -0.035 0.000 2.077 294 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 294 D C 2.058 178.349 176.300 -0.017 0.000 0.983 294 D CA 1.503 55.494 54.000 -0.016 0.000 0.841 294 D CB -1.130 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 1.485 122.050 120.570 -0.007 0.000 2.148 295 I HA -0.265 3.904 4.170 -0.001 0.000 0.229 295 I C 1.843 177.952 176.117 -0.012 0.000 0.993 295 I CA 1.551 62.849 61.300 -0.004 0.000 1.295 295 I CB -1.057 36.947 38.000 0.005 0.000 1.004 295 I HN 0.120 nan 8.210 nan 0.000 0.386 296 A N 1.262 124.070 122.820 -0.020 0.000 2.327 296 A HA 0.076 4.396 4.320 -0.001 0.000 0.255 296 A C 0.912 178.478 177.584 -0.030 0.000 1.099 296 A CA 0.235 52.258 52.037 -0.024 0.000 0.801 296 A CB 0.038 19.020 19.000 -0.029 0.000 1.062 296 A HN 0.510 nan 8.150 nan 0.000 0.496 297 D N -0.012 120.372 120.400 -0.027 0.000 2.077 297 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 297 D C 0.793 177.071 176.300 -0.037 0.000 0.986 297 D CA 1.315 55.299 54.000 -0.026 0.000 0.829 297 D CB -1.132 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 2.221 122.109 119.914 -0.043 0.000 2.215 298 V HA -0.079 4.041 4.120 -0.001 0.000 0.225 298 V C 0.594 176.647 176.094 -0.067 0.000 1.499 298 V CA -0.154 62.114 62.300 -0.053 0.000 1.522 298 V CB -2.006 29.783 31.823 -0.057 0.000 1.511 298 V HN 0.105 nan 8.190 nan 0.000 0.490 299 I N 2.504 123.035 120.570 -0.065 0.000 3.161 299 I HA 0.107 4.277 4.170 -0.001 0.000 0.284 299 I C 0.582 176.645 176.117 -0.090 0.000 1.252 299 I CA 0.191 61.443 61.300 -0.080 0.000 1.374 299 I CB 0.197 38.158 38.000 -0.065 0.000 1.359 299 I HN 0.391 nan 8.210 nan 0.000 0.606 300 L N 2.794 123.948 121.223 -0.115 0.000 2.318 300 L HA 0.190 4.530 4.340 -0.001 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 -0.001 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 4.011 3.960 -0.001 0.000 0.297 302 G HA3 0.052 4.011 3.960 -0.001 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 0.169 120.398 120.200 0.048 0.000 2.373 303 E HA 0.386 4.735 4.350 -0.001 0.000 0.267 303 E C -0.178 176.478 176.600 0.094 0.000 1.032 303 E CA -0.478 55.964 56.400 0.070 0.000 0.889 303 E CB 1.199 30.930 29.700 0.051 0.000 0.984 303 E HN 0.229 nan 8.360 nan 0.000 0.425 304 V N 5.094 125.075 119.914 0.112 0.000 2.455 304 V HA -0.022 4.097 4.120 -0.001 0.000 0.273 304 V C 0.979 177.129 176.094 0.093 0.000 1.045 304 V CA -0.256 62.120 62.300 0.127 0.000 0.976 304 V CB 1.205 33.102 31.823 0.123 0.000 0.993 304 V HN 0.761 nan 8.190 nan 0.000 0.475 305 Q N 3.453 123.320 119.800 0.112 0.000 2.134 305 Q HA 0.197 4.537 4.340 -0.001 0.000 0.195 305 Q C 0.210 176.230 176.000 0.033 0.000 0.958 305 Q CA 1.018 56.873 55.803 0.085 0.000 0.840 305 Q CB 0.561 29.375 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 -0.001 0.000 0.306 306 V C -1.058 175.024 176.094 -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 -0.121 119.763 119.914 -0.049 0.000 2.791 307 V HA 0.297 4.416 4.120 -0.001 0.000 0.258 307 V C -0.299 175.777 176.094 -0.030 0.000 0.875 307 V CA -0.549 61.741 62.300 -0.016 0.000 0.922 307 V CB 0.768 32.579 31.823 -0.020 0.000 1.034 307 V HN 0.936 nan 8.190 nan 0.000 0.492 308 E N 2.942 123.129 120.200 -0.021 0.000 1.855 308 E HA 0.047 4.396 4.350 -0.001 0.000 0.259 308 E C 0.042 176.625 176.600 -0.028 0.000 1.229 308 E CA -0.308 56.079 56.400 -0.022 0.000 1.042 308 E CB 0.321 30.023 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 4.317 4.340 -0.001 0.000 0.199 309 Q C 0.468 176.448 176.000 -0.033 0.000 1.057 309 Q CA 0.304 56.086 55.803 -0.035 0.000 0.959 309 Q CB -0.494 28.225 28.738 -0.032 0.000 1.683 309 Q HN 0.581 nan 8.270 nan 0.000 0.423 310 L N -0.165 121.037 121.223 -0.036 0.000 3.301 310 L HA -0.082 4.258 4.340 -0.001 0.000 0.269 310 L C 1.592 178.442 176.870 -0.034 0.000 1.240 310 L CA 0.229 55.049 54.840 -0.033 0.000 1.038 310 L CB -1.377 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 2.434 111.214 108.800 -0.033 0.000 3.523 311 G HA2 -0.517 3.443 3.960 -0.001 0.000 0.361 311 G HA3 -0.517 3.443 3.960 -0.001 0.000 0.361 311 G C 0.802 175.683 174.900 -0.032 0.000 1.349 311 G CA 1.110 46.192 45.100 -0.030 0.000 1.173 311 G HN 0.824 nan 8.290 nan 0.000 0.709 312 N N 2.615 121.296 118.700 -0.031 0.000 2.735 312 N HA 0.249 4.989 4.740 -0.001 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 -4.178 115.994 120.200 -0.046 0.000 1.905 313 E HA 0.257 4.606 4.350 -0.001 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 0.081 29.739 29.700 -0.069 0.000 1.475 313 E HN -0.027 nan 8.360 nan 0.000 0.545 314 T N -0.588 113.904 114.554 -0.104 0.000 2.739 314 T HA 0.533 4.883 4.350 -0.001 0.000 0.303 314 T C -1.521 173.084 174.700 -0.158 0.000 1.389 314 T CA -0.735 61.301 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 -0.158 119.574 119.800 -0.115 0.000 2.687 315 Q HA 0.739 5.079 4.340 -0.001 0.000 0.295 315 Q C -1.726 174.300 176.000 0.044 0.000 0.920 315 Q CA -0.890 54.854 55.803 -0.097 0.000 0.766 315 Q CB 2.682 31.411 28.738 -0.015 0.000 1.467 315 Q HN 0.562 nan 8.270 nan 0.000 0.415 316 I N 0.460 121.145 120.570 0.191 0.000 2.731 316 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 316 I C -0.810 175.541 176.117 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 40.222 38.000 0.376 0.000 1.345 316 I HN 0.554 nan 8.210 nan 0.000 0.425 317 H N 5.638 124.782 119.070 0.122 0.000 2.546 317 H HA 0.653 5.208 4.556 -0.001 0.000 0.365 317 H C -0.659 174.739 175.328 0.116 0.000 1.220 317 H CA -0.504 55.606 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 -0.001 0.000 0.280 318 I C -0.739 175.427 176.117 0.081 0.000 1.322 318 I CA -0.229 61.152 61.300 0.134 0.000 1.107 318 I CB 2.077 40.148 38.000 0.117 0.000 1.366 318 I HN 0.481 nan 8.210 nan 0.000 0.443 319 Q N 5.953 125.800 119.800 0.078 0.000 2.325 319 Q HA 0.279 4.619 4.340 -0.001 0.000 0.256 319 Q C 0.094 176.114 176.000 0.034 0.000 1.142 319 Q CA -0.281 55.555 55.803 0.055 0.000 0.902 319 Q CB 0.526 29.298 28.738 0.056 0.000 1.350 319 Q HN 0.411 nan 8.270 nan 0.000 0.449 320 I N 5.403 125.985 120.570 0.020 0.000 3.161 320 I HA -0.102 4.068 4.170 -0.001 0.000 0.284 320 I C -1.221 174.902 176.117 0.009 0.000 1.252 320 I CA -1.412 59.890 61.300 0.003 0.000 1.374 320 I CB 0.155 38.152 38.000 -0.004 0.000 1.359 320 I HN 0.610 nan 8.210 nan 0.000 0.606 321 P HA -0.170 nan 4.420 nan 0.000 0.219 321 P C 0.239 177.544 177.300 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 -4.245 111.460 115.700 0.010 0.000 2.690 322 S HA 0.163 4.633 4.470 -0.001 0.000 0.227 322 S C -0.161 174.449 174.600 0.017 0.000 0.750 322 S CA -0.729 57.480 58.200 0.014 0.000 1.015 322 S CB -1.493 61.713 63.200 0.010 0.000 1.556 322 S HN 0.042 nan 8.310 nan 0.000 0.487 323 I N 1.570 122.152 120.570 0.020 0.000 3.211 323 I HA 0.390 4.559 4.170 -0.001 0.000 0.297 323 I C 1.515 177.652 176.117 0.034 0.000 1.095 323 I CA -0.796 60.520 61.300 0.027 0.000 1.239 323 I CB 0.835 38.853 38.000 0.031 0.000 1.455 323 I HN 0.174 nan 8.210 nan 0.000 0.630 324 R N 2.378 122.903 120.500 0.041 0.000 2.104 324 R HA 0.013 4.352 4.340 -0.001 0.000 0.219 324 R C 0.396 176.726 176.300 0.050 0.000 1.150 324 R CA 1.190 57.316 56.100 0.043 0.000 0.900 324 R CB -0.911 29.417 30.300 0.046 0.000 0.804 324 R HN 0.653 nan 8.270 nan 0.000 0.448 325 Q N 1.377 121.213 119.800 0.060 0.000 2.318 325 Q HA 0.185 4.524 4.340 -0.001 0.000 0.222 325 Q C -0.157 175.879 176.000 0.061 0.000 1.003 325 Q CA -0.632 55.210 55.803 0.065 0.000 0.936 325 Q CB 0.496 29.280 28.738 0.076 0.000 1.204 325 Q HN 0.247 nan 8.270 nan 0.000 0.524 326 N N 0.410 119.147 118.700 0.062 0.000 2.381 326 N HA 0.167 4.907 4.740 -0.001 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 38.987 38.487 0.094 0.000 1.190 326 N HN 0.277 nan 8.380 nan 0.000 0.495 327 L N 0.484 121.721 121.223 0.024 0.000 2.454 327 L HA 0.372 4.712 4.340 -0.001 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 4.586 4.120 -0.001 0.000 0.317 328 V C -1.432 174.758 176.094 0.160 0.000 1.147 328 V CA -0.625 61.657 62.300 -0.031 0.000 1.037 328 V CB 1.699 33.462 31.823 -0.101 0.000 1.148 328 V HN 0.650 nan 8.190 nan 0.000 0.455 329 Y N 1.405 121.705 120.300 0.001 0.000 2.434 329 Y HA 0.401 4.951 4.550 -0.001 0.000 0.312 329 Y C -0.214 175.713 175.900 0.046 0.000 1.162 329 Y CA -0.868 57.256 58.100 0.041 0.000 1.471 329 Y CB 0.198 38.721 38.460 0.106 0.000 1.179 329 Y HN 0.594 nan 8.280 nan 0.000 0.485 330 R N 2.540 122.966 120.500 -0.123 0.000 2.583 330 R HA 0.626 4.965 4.340 -0.001 0.000 0.268 330 R C -0.725 175.360 176.300 -0.358 0.000 1.101 330 R CA -0.477 55.478 56.100 -0.242 0.000 1.180 330 R CB 1.219 31.448 30.300 -0.118 0.000 1.128 330 R HN 0.726 nan 8.270 nan 0.000 0.568 331 Q N 0.208 119.848 119.800 -0.266 0.000 2.920 331 Q HA 0.019 4.358 4.340 -0.001 0.000 0.255 331 Q C -1.568 174.358 176.000 -0.122 0.000 0.976 331 Q CA -0.564 55.132 55.803 -0.178 0.000 0.862 331 Q CB 1.052 29.645 28.738 -0.242 0.000 1.952 331 Q HN 0.571 nan 8.270 nan 0.000 0.489 332 N N 1.323 119.985 118.700 -0.062 0.000 2.317 332 N HA 0.091 4.830 4.740 -0.001 0.000 0.245 332 N C -0.353 175.130 175.510 -0.045 0.000 1.294 332 N CA 0.930 53.952 53.050 -0.046 0.000 0.924 332 N CB 0.448 38.922 38.487 -0.021 0.000 1.186 332 N HN 0.746 nan 8.380 nan 0.000 0.495 333 D N -0.955 119.424 120.400 -0.035 0.000 6.755 333 D HA -0.236 4.403 4.640 -0.001 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 -0.358 119.537 119.914 -0.032 0.000 3.625 334 V HA 0.270 4.389 4.120 -0.001 0.000 0.302 334 V C 0.939 177.010 176.094 -0.039 0.000 1.112 334 V CA 0.423 62.702 62.300 -0.036 0.000 1.173 334 V CB 0.662 32.468 31.823 -0.028 0.000 1.096 334 V HN 0.491 nan 8.190 nan 0.000 0.486 335 V N 2.091 121.976 119.914 -0.048 0.000 5.013 335 V HA 0.152 4.271 4.120 -0.001 0.000 0.382 335 V C -0.425 175.623 176.094 -0.077 0.000 1.218 335 V CA -0.477 61.787 62.300 -0.060 0.000 2.014 335 V CB 0.049 31.831 31.823 -0.068 0.000 0.414 335 V HN 0.641 nan 8.190 nan 0.000 0.472 336 L N 1.572 122.757 121.223 -0.064 0.000 2.516 336 L HA 0.289 4.628 4.340 -0.001 0.000 0.288 336 L C 0.275 177.085 176.870 -0.099 0.000 1.246 336 L CA 0.653 55.454 54.840 -0.064 0.000 0.844 336 L CB 0.706 42.736 42.059 -0.048 0.000 1.106 336 L HN 0.385 nan 8.230 nan 0.000 0.509 337 V N 2.147 122.003 119.914 -0.098 0.000 5.013 337 V HA 0.014 4.133 4.120 -0.001 0.000 0.382 337 V C -0.344 175.699 176.094 -0.086 0.000 1.218 337 V CA -0.632 61.585 62.300 -0.138 0.000 2.014 337 V CB 0.636 32.332 31.823 -0.212 0.000 0.414 337 V HN 0.757 nan 8.190 nan 0.000 0.472 338 E N 1.908 122.073 120.200 -0.059 0.000 2.481 338 E HA 0.097 4.446 4.350 -0.001 0.000 0.263 338 E C 0.426 177.012 176.600 -0.025 0.000 0.992 338 E CA 0.244 56.622 56.400 -0.035 0.000 0.938 338 E CB 1.185 30.870 29.700 -0.025 0.000 0.933 338 E HN 0.637 nan 8.360 nan 0.000 0.453 339 E N 0.507 120.700 120.200 -0.013 0.000 2.569 339 E HA 0.045 4.395 4.350 -0.001 0.000 0.258 339 E C 1.245 177.851 176.600 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 0.757 nan 8.360 nan 0.000 0.580 340 G N 0.046 108.859 108.800 0.021 0.000 2.934 340 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.231 340 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.231 340 G C 0.566 175.484 174.900 0.030 0.000 1.235 340 G CA 0.483 45.597 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 0.614 4.934 4.320 -0.001 0.000 0.250 341 A C 1.002 178.623 177.584 0.062 0.000 1.099 341 A CA 1.582 53.640 52.037 0.034 0.000 0.794 341 A CB -0.005 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 -1.241 113.357 114.554 0.074 0.000 2.732 342 T HA 0.550 4.899 4.350 -0.001 0.000 0.287 342 T C -0.614 174.217 174.700 0.218 0.000 0.993 342 T CA 0.358 62.524 62.100 0.110 0.000 0.966 342 T CB 0.032 68.947 68.868 0.078 0.000 1.047 342 T HN 1.210 nan 8.240 nan 0.000 0.527 343 F N -0.718 119.225 119.950 -0.012 0.000 3.032 343 F HA 0.578 5.104 4.527 -0.001 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 1.657 123.878 122.820 -0.998 0.000 2.490 344 A HA 0.853 5.172 4.320 -0.001 0.000 0.292 344 A C -2.152 174.881 177.584 -0.917 0.000 1.047 344 A CA 0.066 51.656 52.037 -0.745 0.000 0.632 344 A CB 1.085 19.877 19.000 -0.346 0.000 1.323 344 A HN 1.744 nan 8.150 nan 0.000 0.448 345 I N -3.088 117.151 120.570 -0.552 0.000 3.033 345 I HA 0.716 4.885 4.170 -0.001 0.000 0.306 345 I C 0.063 176.032 176.117 -0.247 0.000 1.473 345 I CA -0.388 60.653 61.300 -0.432 0.000 0.951 345 I CB 0.944 38.619 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 -0.001 0.000 0.284 346 G HA3 0.510 4.470 3.960 -0.001 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 4.617 4.340 -0.001 0.000 0.243 347 L C -1.617 175.219 176.870 -0.056 0.000 1.315 347 L CA -1.913 52.895 54.840 -0.054 0.000 1.231 347 L CB -0.212 41.813 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 -2.205 175.031 177.300 -0.108 0.000 1.193 348 P CA -0.918 62.139 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 0.841 120.797 120.200 -0.407 0.000 2.110 350 E HA -0.207 4.142 4.350 -0.001 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 -0.492 0.000 2.606 351 R HA 0.179 4.518 4.340 -0.001 0.000 0.276 351 R C -0.502 175.578 176.300 -0.367 0.000 1.416 351 R CA 0.114 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 0.927 119.944 119.300 -0.472 0.000 3.272 352 C HA 0.592 5.051 4.460 -0.001 0.000 0.363 352 C C -1.369 173.165 174.990 -0.759 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 -0.001 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 0.089 120.927 121.223 -0.640 0.000 3.075 354 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 354 L C -2.093 174.068 176.870 -1.183 0.000 1.006 354 L CA -0.629 53.654 54.840 -0.929 0.000 0.972 354 L CB 1.441 43.303 42.059 -0.327 0.000 1.515 354 L HN 0.609 nan 8.230 nan 0.000 0.402 355 F N -1.519 118.469 119.950 0.064 0.000 2.858 355 F HA 0.726 5.252 4.527 -0.001 0.000 0.319 355 F C -0.268 175.541 175.800 0.014 0.000 1.166 355 F CA -1.133 56.890 58.000 0.039 0.000 0.899 355 F CB 0.683 39.703 39.000 0.033 0.000 1.332 355 F HN 0.532 nan 8.300 nan 0.000 0.461 356 R N 0.329 120.976 120.500 0.244 0.000 2.822 356 R HA 0.269 4.608 4.340 -0.001 0.000 0.277 356 R C 0.762 177.117 176.300 0.092 0.000 1.102 356 R CA -0.421 55.753 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 -0.001 0.000 0.199 357 E C 1.377 177.975 176.600 -0.003 0.000 1.008 357 E CA 2.164 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 0.685 nan 8.360 nan 0.000 0.456 358 D N -1.546 118.851 120.400 -0.005 0.000 2.096 358 D HA -0.111 4.529 4.640 -0.001 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 -1.097 107.662 108.800 -0.069 0.000 4.111 359 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.216 359 G HA3 -0.030 3.929 3.960 -0.001 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 0.575 115.128 114.554 -0.001 0.000 2.940 360 T HA 0.583 4.933 4.350 -0.001 0.000 0.309 360 T C 0.582 175.406 174.700 0.207 0.000 1.056 360 T CA 0.511 62.650 62.100 0.065 0.000 1.137 360 T CB 1.951 70.851 68.868 0.054 0.000 0.976 360 T HN 1.258 nan 8.240 nan 0.000 0.547 361 A N 1.687 124.663 122.820 0.261 0.000 2.304 361 A HA 0.508 4.827 4.320 -0.001 0.000 0.301 361 A C 0.545 178.249 177.584 0.201 0.000 1.132 361 A CA -0.970 51.305 52.037 0.397 0.000 0.819 361 A CB 0.285 19.573 19.000 0.481 0.000 1.094 361 A HN 1.062 nan 8.150 nan 0.000 0.492 362 C N 2.898 122.284 119.300 0.144 0.000 2.459 362 C HA 0.316 4.776 4.460 -0.001 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 3.129 123.650 120.500 0.034 0.000 2.767 363 R HA 0.018 4.358 4.340 -0.001 0.000 0.264 363 R C 0.059 176.350 176.300 -0.014 0.000 0.987 363 R CA 0.763 56.856 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 3.216 123.692 120.500 -0.039 0.000 2.668 364 R HA 0.249 4.588 4.340 -0.001 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 1.037 31.438 30.300 0.168 0.000 1.133 364 R HN 0.611 nan 8.270 nan 0.000 0.484 365 L N 0.114 121.381 121.223 0.074 0.000 2.200 365 L HA 0.059 4.398 4.340 -0.001 0.000 0.200 365 L C 1.328 178.287 176.870 0.148 0.000 1.072 365 L CA 0.318 55.206 54.840 0.081 0.000 0.787 365 L CB -0.258 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 -0.080 4.476 4.556 -0.001 0.000 0.163 366 H C -0.082 175.237 175.328 -0.015 0.000 0.878 366 H CA -0.159 55.879 56.048 -0.018 0.000 1.395 366 H CB -0.229 29.477 29.762 -0.093 0.000 1.592 366 H HN 0.180 nan 8.280 nan 0.000 0.926 367 K N 3.921 124.258 120.400 -0.105 0.000 1.915 367 K HA -0.101 4.218 4.320 -0.001 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 -0.024 32.438 32.500 -0.063 0.000 1.052 367 K HN 0.549 nan 8.250 nan 0.000 0.238 368 E N 2.353 122.312 120.200 -0.401 0.000 2.563 368 E HA 0.012 4.362 4.350 -0.001 0.000 0.260 368 E C -1.786 174.654 176.600 -0.267 0.000 1.391 368 E CA -0.974 55.135 56.400 -0.485 0.000 1.079 368 E CB -0.291 28.921 29.700 -0.813 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 0.788 178.124 177.300 0.061 0.000 1.230 369 P CA 0.565 63.653 63.100 -0.019 0.000 0.788 369 P CB 0.527 32.251 31.700 0.039 0.000 0.949 370 G N 1.235 110.055 108.800 0.034 0.000 2.650 370 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.245 370 G HA3 -0.335 3.624 3.960 -0.001 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 2.548 122.482 119.914 0.033 0.000 2.278 371 V HA 0.373 4.492 4.120 -0.001 0.000 0.235 371 V C 1.555 177.680 176.094 0.052 0.000 1.281 371 V CA 0.195 62.512 62.300 0.028 0.000 1.351 371 V CB -0.621 31.172 31.823 -0.049 0.000 1.411 371 V HN 1.146 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 4.670 4.320 -0.001 0.000 0.290 372 A C 1.014 178.650 177.584 0.086 0.000 1.534 372 A CA 0.964 53.034 52.037 0.055 0.000 1.137 372 A CB -0.732 18.292 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 4.469 4.470 -0.001 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