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 2pyj_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KRSRFYKGNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVXXXXV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.305 177.300 0.009 0.000 1.155 5 P CA 0.000 63.104 63.100 0.007 0.000 0.800 5 P CB 0.000 31.701 31.700 0.002 0.000 0.726 6 R N 1.472 121.977 120.500 0.009 0.000 2.491 6 R HA 0.357 4.623 4.340 -0.122 0.000 0.283 6 R C 0.476 176.789 176.300 0.022 0.000 1.072 6 R CA -0.400 55.707 56.100 0.013 0.000 1.048 6 R CB 1.181 31.486 30.300 0.008 0.000 0.983 6 R HN 0.323 nan 8.270 nan 0.000 0.450 7 K N 2.410 122.834 120.400 0.040 0.000 2.258 7 K HA 0.189 4.436 4.320 -0.122 0.000 0.264 7 K C -0.064 176.571 176.600 0.058 0.000 1.007 7 K CA 0.257 56.558 56.287 0.024 0.000 0.941 7 K CB 0.752 33.291 32.500 0.066 0.000 0.966 7 K HN 0.325 nan 8.250 nan 0.000 0.480 8 M N 2.385 121.961 119.600 -0.040 0.000 2.326 8 M HA 0.336 4.743 4.480 -0.122 0.000 0.306 8 M C -1.472 174.819 176.300 -0.014 0.000 1.054 8 M CA -0.656 54.731 55.300 0.145 0.000 0.922 8 M CB 1.446 34.204 32.600 0.264 0.000 1.632 8 M HN 0.405 nan 8.290 nan 0.000 0.436 9 Y N 0.102 120.609 120.300 0.345 0.000 2.425 9 Y HA 0.498 4.976 4.550 -0.120 0.000 0.344 9 Y C 0.147 176.230 175.900 0.306 0.000 0.969 9 Y CA -0.787 57.514 58.100 0.335 0.000 1.052 9 Y CB 2.264 40.976 38.460 0.420 0.000 1.215 9 Y HN 0.584 nan 8.280 nan 0.000 0.451 10 S N 2.484 118.377 115.700 0.322 0.000 2.489 10 S HA 0.650 5.047 4.470 -0.122 0.000 0.277 10 S C -0.794 173.834 174.600 0.046 0.000 1.230 10 S CA -0.265 58.021 58.200 0.144 0.000 1.053 10 S CB -0.299 62.914 63.200 0.022 0.000 0.955 10 S HN 0.709 nan 8.310 nan 0.000 0.488 11 C N 3.489 122.652 119.300 -0.229 0.000 2.889 11 C HA 1.014 5.401 4.460 -0.122 0.000 0.307 11 C C 0.109 174.661 174.990 -0.729 0.000 1.251 11 C CA -0.614 58.065 59.018 -0.565 0.000 1.593 11 C CB 0.915 27.983 27.740 -1.119 0.000 2.104 11 C HN 1.073 nan 8.230 nan 0.000 0.476 12 A N 1.035 123.550 122.820 -0.508 0.000 2.594 12 A HA 0.884 5.131 4.320 -0.122 0.000 0.295 12 A C -1.426 176.099 177.584 -0.100 0.000 1.071 12 A CA -0.367 51.543 52.037 -0.212 0.000 0.685 12 A CB 0.840 19.773 19.000 -0.111 0.000 1.285 12 A HN 0.738 nan 8.150 nan 0.000 0.405 13 F N 0.193 120.169 119.950 0.043 0.000 2.507 13 F HA 0.631 5.083 4.527 -0.124 0.000 0.327 13 F C 0.380 176.027 175.800 -0.255 0.000 1.068 13 F CA -0.779 57.111 58.000 -0.183 0.000 0.965 13 F CB 2.180 40.999 39.000 -0.302 0.000 1.192 13 F HN 0.587 nan 8.300 nan 0.000 0.476 14 E N 1.240 121.273 120.200 -0.279 0.000 2.176 14 E HA 0.374 4.651 4.350 -0.122 0.000 0.267 14 E C -0.771 175.424 176.600 -0.675 0.000 0.893 14 E CA -0.414 55.674 56.400 -0.521 0.000 0.761 14 E CB 1.751 30.780 29.700 -1.119 0.000 1.133 14 E HN 0.584 nan 8.360 nan 0.000 0.409 15 T N -0.195 114.268 114.554 -0.150 0.000 2.916 15 T HA 0.655 4.931 4.350 -0.122 0.000 0.292 15 T C 0.179 175.153 174.700 0.456 0.000 1.055 15 T CA -0.806 61.308 62.100 0.023 0.000 1.009 15 T CB 1.295 70.007 68.868 -0.260 0.000 1.118 15 T HN 0.379 nan 8.240 nan 0.000 0.497 16 T N -0.869 113.947 114.554 0.437 0.000 2.828 16 T HA 0.436 4.713 4.350 -0.122 0.000 0.290 16 T C 1.177 176.035 174.700 0.262 0.000 1.019 16 T CA 0.104 62.398 62.100 0.324 0.000 1.031 16 T CB 0.684 69.683 68.868 0.219 0.000 1.001 16 T HN 1.015 nan 8.240 nan 0.000 0.531 17 T N -2.719 111.935 114.554 0.168 0.000 3.084 17 T HA 0.303 4.580 4.350 -0.122 0.000 0.270 17 T C 0.248 174.990 174.700 0.069 0.000 1.008 17 T CA -0.614 61.559 62.100 0.123 0.000 0.900 17 T CB -0.045 68.860 68.868 0.062 0.000 1.084 17 T HN 0.550 nan 8.240 nan 0.000 0.538 18 K N 1.894 122.332 120.400 0.064 0.000 2.172 18 K HA 0.386 4.633 4.320 -0.122 0.000 0.276 18 K C 1.542 178.163 176.600 0.035 0.000 1.013 18 K CA -0.172 56.135 56.287 0.033 0.000 0.913 18 K CB 2.379 34.892 32.500 0.021 0.000 1.055 18 K HN 0.038 nan 8.250 nan 0.000 0.461 19 V N 0.984 120.909 119.914 0.018 0.000 2.407 19 V HA -0.219 3.828 4.120 -0.122 0.000 0.248 19 V C 1.723 177.819 176.094 0.003 0.000 1.055 19 V CA 1.653 63.957 62.300 0.008 0.000 1.049 19 V CB -0.475 31.349 31.823 0.001 0.000 0.662 19 V HN 0.860 nan 8.190 nan 0.000 0.455 20 E N 0.634 120.838 120.200 0.007 0.000 2.427 20 E HA -0.050 4.226 4.350 -0.122 0.000 0.196 20 E C 0.247 176.855 176.600 0.014 0.000 1.028 20 E CA 1.052 57.455 56.400 0.006 0.000 0.864 20 E CB -0.141 29.562 29.700 0.004 0.000 0.813 20 E HN 0.722 nan 8.360 nan 0.000 0.514 21 D N 0.468 120.884 120.400 0.027 0.000 2.846 21 D HA 0.080 4.646 4.640 -0.122 0.000 0.279 21 D C -1.801 174.545 176.300 0.077 0.000 1.222 21 D CA -0.577 53.449 54.000 0.044 0.000 0.769 21 D CB 0.078 40.901 40.800 0.039 0.000 1.299 21 D HN 0.082 nan 8.370 nan 0.000 0.537 22 C N 4.022 123.366 119.300 0.074 0.000 2.265 22 C HA 0.864 5.250 4.460 -0.122 0.000 0.332 22 C C -0.181 174.928 174.990 0.198 0.000 1.248 22 C CA -0.229 58.865 59.018 0.127 0.000 1.727 22 C CB -1.204 26.552 27.740 0.027 0.000 2.348 22 C HN 0.631 nan 8.230 nan 0.000 0.519 23 R N 3.870 124.566 120.500 0.327 0.000 2.690 23 R HA 0.590 4.857 4.340 -0.122 0.000 0.269 23 R C -1.928 174.495 176.300 0.204 0.000 1.037 23 R CA -0.879 55.411 56.100 0.318 0.000 0.877 23 R CB 0.623 31.040 30.300 0.194 0.000 1.255 23 R HN 0.291 nan 8.270 nan 0.000 0.467 24 V N 2.831 122.740 119.914 -0.009 0.000 2.572 24 V HA 0.059 4.106 4.120 -0.122 0.000 0.291 24 V C 0.668 176.772 176.094 0.017 0.000 1.039 24 V CA 0.156 62.294 62.300 -0.269 0.000 1.055 24 V CB 0.472 31.931 31.823 -0.606 0.000 0.969 24 V HN 0.894 nan 8.190 nan 0.000 0.482 25 W N 3.619 124.906 121.300 -0.022 0.000 2.975 25 W HA 0.706 5.292 4.660 -0.122 0.000 0.316 25 W C -0.042 176.535 176.519 0.097 0.000 1.131 25 W CA 0.309 57.695 57.345 0.068 0.000 1.624 25 W CB 0.300 29.808 29.460 0.080 0.000 1.038 25 W HN 0.597 nan 8.180 nan 0.000 0.571 26 A N 1.457 124.047 122.820 -0.384 0.000 2.574 26 A HA 0.673 4.919 4.320 -0.122 0.000 0.297 26 A C -2.005 175.435 177.584 -0.239 0.000 1.062 26 A CA -0.661 51.161 52.037 -0.357 0.000 0.686 26 A CB 1.041 19.642 19.000 -0.665 0.000 1.285 26 A HN 0.390 nan 8.150 nan 0.000 0.403 27 Y N -0.680 119.517 120.300 -0.171 0.000 2.581 27 Y HA 0.887 5.366 4.550 -0.118 0.000 0.345 27 Y C -0.063 175.738 175.900 -0.166 0.000 1.036 27 Y CA -0.929 57.108 58.100 -0.105 0.000 1.042 27 Y CB 1.329 39.718 38.460 -0.117 0.000 1.289 27 Y HN 1.210 nan 8.280 nan 0.000 0.471 28 G N 1.231 110.018 108.800 -0.022 0.000 2.667 28 G HA2 0.559 4.446 3.960 -0.122 0.000 0.298 28 G HA3 0.559 4.446 3.960 -0.122 0.000 0.298 28 G C -2.400 172.526 174.900 0.045 0.000 1.377 28 G CA -0.991 44.036 45.100 -0.121 0.000 0.964 28 G HN 1.048 nan 8.290 nan 0.000 0.493 29 Y N -0.690 119.610 120.300 0.001 0.000 2.553 29 Y HA 0.860 5.337 4.550 -0.121 0.000 0.347 29 Y C -0.741 175.215 175.900 0.093 0.000 1.019 29 Y CA -2.104 55.990 58.100 -0.010 0.000 1.032 29 Y CB 2.312 40.624 38.460 -0.248 0.000 1.284 29 Y HN 0.645 nan 8.280 nan 0.000 0.466 30 M N 3.632 123.499 119.600 0.445 0.000 2.277 30 M HA 0.365 4.771 4.480 -0.122 0.000 0.282 30 M C -1.834 174.735 176.300 0.448 0.000 1.074 30 M CA -0.479 55.060 55.300 0.398 0.000 0.954 30 M CB 1.810 34.486 32.600 0.127 0.000 1.672 30 M HN 1.017 nan 8.290 nan 0.000 0.471 31 N N 4.226 123.157 118.700 0.385 0.000 2.411 31 N HA 0.048 4.715 4.740 -0.122 0.000 0.265 31 N C 1.273 176.827 175.510 0.075 0.000 1.266 31 N CA -0.124 52.892 53.050 -0.057 0.000 0.889 31 N CB 0.676 39.140 38.487 -0.039 0.000 1.069 31 N HN 0.784 nan 8.380 nan 0.000 0.476 32 I N 1.840 122.423 120.570 0.023 0.000 2.676 32 I HA -0.093 4.004 4.170 -0.122 0.000 0.259 32 I C 0.385 176.540 176.117 0.064 0.000 1.194 32 I CA 1.431 62.795 61.300 0.107 0.000 1.473 32 I CB -0.003 38.052 38.000 0.092 0.000 1.096 32 I HN 0.639 nan 8.210 nan 0.000 0.443 33 E N 0.529 120.729 120.200 0.001 0.000 2.474 33 E HA 0.039 4.316 4.350 -0.122 0.000 0.195 33 E C -0.584 175.970 176.600 -0.076 0.000 1.039 33 E CA -0.014 56.364 56.400 -0.036 0.000 0.881 33 E CB 0.362 30.053 29.700 -0.015 0.000 0.970 33 E HN 0.364 nan 8.360 nan 0.000 0.486 34 D N -0.587 119.783 120.400 -0.050 0.000 2.362 34 D HA 0.070 4.637 4.640 -0.122 0.000 0.232 34 D C -0.060 176.300 176.300 0.100 0.000 1.329 34 D CA -0.298 53.687 54.000 -0.025 0.000 0.944 34 D CB -0.046 40.771 40.800 0.028 0.000 1.471 34 D HN 0.048 nan 8.370 nan 0.000 0.533 35 H N 0.587 119.680 119.070 0.040 0.000 2.489 35 H HA -0.081 4.402 4.556 -0.123 0.000 0.293 35 H C 2.047 177.434 175.328 0.098 0.000 1.066 35 H CA 1.188 57.254 56.048 0.029 0.000 1.305 35 H CB 0.539 30.276 29.762 -0.041 0.000 1.386 35 H HN 0.375 nan 8.280 nan 0.000 0.551 36 S N 0.700 116.539 115.700 0.231 0.000 2.419 36 S HA -0.179 4.218 4.470 -0.122 0.000 0.233 36 S C 1.162 175.953 174.600 0.319 0.000 1.016 36 S CA 0.634 58.987 58.200 0.256 0.000 0.974 36 S CB -0.030 63.263 63.200 0.156 0.000 0.786 36 S HN 0.441 nan 8.310 nan 0.000 0.492 37 E N 0.973 121.345 120.200 0.286 0.000 1.861 37 E HA 0.329 4.606 4.350 -0.122 0.000 0.263 37 E C -0.893 175.946 176.600 0.399 0.000 1.137 37 E CA -0.694 55.889 56.400 0.306 0.000 0.944 37 E CB 0.044 29.934 29.700 0.316 0.000 1.092 37 E HN 0.717 nan 8.360 nan 0.000 0.420 38 Y N 1.344 121.683 120.300 0.066 0.000 2.677 38 Y HA 0.707 5.184 4.550 -0.122 0.000 0.334 38 Y C -1.531 174.118 175.900 -0.418 0.000 1.154 38 Y CA -1.423 56.590 58.100 -0.145 0.000 1.070 38 Y CB 1.382 39.773 38.460 -0.116 0.000 1.294 38 Y HN 0.107 nan 8.280 nan 0.000 0.475 39 K N 1.672 121.502 120.400 -0.949 0.000 2.583 39 K HA 0.606 4.853 4.320 -0.122 0.000 0.260 39 K C -2.615 173.552 176.600 -0.723 0.000 0.931 39 K CA -0.276 55.445 56.287 -0.944 0.000 0.849 39 K CB 1.644 33.562 32.500 -0.969 0.000 1.347 39 K HN 0.863 nan 8.250 nan 0.000 0.425 40 I N 2.941 123.160 120.570 -0.585 0.000 2.545 40 I HA 0.782 4.878 4.170 -0.122 0.000 0.292 40 I C 0.091 175.812 176.117 -0.660 0.000 1.040 40 I CA -0.774 60.116 61.300 -0.683 0.000 1.068 40 I CB 2.357 39.899 38.000 -0.763 0.000 1.251 40 I HN 0.811 nan 8.210 nan 0.000 0.424 41 G N 2.859 110.989 108.800 -1.117 0.000 2.687 41 G HA2 0.270 4.157 3.960 -0.122 0.000 0.291 41 G HA3 0.270 4.157 3.960 -0.122 0.000 0.291 41 G C -0.822 173.838 174.900 -0.400 0.000 1.420 41 G CA -0.527 44.182 45.100 -0.651 0.000 0.796 41 G HN 0.608 nan 8.290 nan 0.000 0.485 42 N N -1.330 117.373 118.700 0.006 0.000 2.234 42 N HA 0.216 4.883 4.740 -0.122 0.000 0.227 42 N C -0.204 175.445 175.510 0.231 0.000 1.151 42 N CA -0.125 53.014 53.050 0.148 0.000 0.865 42 N CB 1.296 39.894 38.487 0.185 0.000 1.066 42 N HN 0.393 nan 8.380 nan 0.000 0.515 43 S N 0.469 116.369 115.700 0.332 0.000 2.707 43 S HA 0.334 4.730 4.470 -0.122 0.000 0.303 43 S C 0.435 175.172 174.600 0.229 0.000 1.132 43 S CA -0.743 57.619 58.200 0.269 0.000 1.046 43 S CB 0.723 64.066 63.200 0.239 0.000 1.004 43 S HN 0.119 nan 8.310 nan 0.000 0.483 44 L N 4.665 125.942 121.223 0.089 0.000 2.083 44 L HA 0.057 4.324 4.340 -0.122 0.000 0.209 44 L C 1.604 178.416 176.870 -0.096 0.000 1.083 44 L CA 2.154 56.953 54.840 -0.069 0.000 0.752 44 L CB -0.643 41.349 42.059 -0.112 0.000 0.899 44 L HN 0.698 nan 8.230 nan 0.000 0.433 45 D N -0.311 120.151 120.400 0.104 0.000 2.104 45 D HA -0.246 4.320 4.640 -0.122 0.000 0.194 45 D C 2.095 178.427 176.300 0.053 0.000 0.994 45 D CA 1.571 55.695 54.000 0.206 0.000 0.830 45 D CB -0.023 40.964 40.800 0.311 0.000 0.959 45 D HN 0.554 nan 8.370 nan 0.000 0.452 46 E N -0.897 119.350 120.200 0.078 0.000 2.106 46 E HA -0.167 4.109 4.350 -0.122 0.000 0.192 46 E C 1.978 178.531 176.600 -0.077 0.000 0.984 46 E CA 0.427 56.872 56.400 0.074 0.000 0.806 46 E CB -0.139 29.685 29.700 0.208 0.000 0.750 46 E HN 0.224 nan 8.360 nan 0.000 0.458 47 F N 0.793 120.441 119.950 -0.503 0.000 2.113 47 F HA -0.186 4.268 4.527 -0.121 0.000 0.297 47 F C 2.091 177.719 175.800 -0.285 0.000 1.103 47 F CA 1.271 58.873 58.000 -0.663 0.000 1.248 47 F CB -0.053 38.392 39.000 -0.925 0.000 0.999 47 F HN 0.041 nan 8.300 nan 0.000 0.475 48 M N 0.283 119.575 119.600 -0.513 0.000 2.296 48 M HA -0.039 4.368 4.480 -0.122 0.000 0.265 48 M C 2.482 178.439 176.300 -0.571 0.000 1.064 48 M CA 1.297 56.094 55.300 -0.838 0.000 1.109 48 M CB -1.948 29.541 32.600 -1.852 0.000 1.396 48 M HN 0.325 nan 8.290 nan 0.000 0.430 49 A N -0.672 121.974 122.820 -0.289 0.000 1.908 49 A HA -0.226 4.020 4.320 -0.122 0.000 0.218 49 A C 2.057 179.564 177.584 -0.129 0.000 1.181 49 A CA 1.632 53.614 52.037 -0.091 0.000 0.627 49 A CB -1.264 17.753 19.000 0.029 0.000 0.818 49 A HN 0.687 nan 8.150 nan 0.000 0.445 50 W N 0.614 121.696 121.300 -0.362 0.000 2.358 50 W HA -0.144 4.444 4.660 -0.121 0.000 0.303 50 W C 1.890 178.082 176.519 -0.544 0.000 1.208 50 W CA 2.014 59.103 57.345 -0.426 0.000 1.274 50 W CB -0.394 28.783 29.460 -0.473 0.000 1.138 50 W HN 0.094 nan 8.180 nan 0.000 0.515 51 V N 1.624 121.087 119.914 -0.751 0.000 2.282 51 V HA -0.359 3.688 4.120 -0.122 0.000 0.249 51 V C 2.367 178.076 176.094 -0.642 0.000 1.057 51 V CA 2.273 64.043 62.300 -0.884 0.000 1.032 51 V CB -1.085 30.313 31.823 -0.708 0.000 0.645 51 V HN 0.267 nan 8.190 nan 0.000 0.447 52 L N -0.902 120.067 121.223 -0.424 0.000 2.201 52 L HA -0.130 4.137 4.340 -0.122 0.000 0.212 52 L C 2.425 179.153 176.870 -0.236 0.000 1.105 52 L CA 1.417 56.115 54.840 -0.237 0.000 0.775 52 L CB -0.530 41.501 42.059 -0.047 0.000 0.913 52 L HN 0.306 nan 8.230 nan 0.000 0.440 53 K N -0.770 119.440 120.400 -0.316 0.000 2.284 53 K HA -0.001 4.246 4.320 -0.122 0.000 0.198 53 K C 1.978 178.360 176.600 -0.364 0.000 1.048 53 K CA 0.363 56.493 56.287 -0.262 0.000 0.987 53 K CB 0.237 32.626 32.500 -0.185 0.000 0.800 53 K HN 0.030 nan 8.250 nan 0.000 0.486 54 V N 1.574 121.093 119.914 -0.657 0.000 2.809 54 V HA -0.159 3.888 4.120 -0.122 0.000 0.256 54 V C 0.102 175.939 176.094 -0.428 0.000 1.080 54 V CA 1.277 63.145 62.300 -0.720 0.000 1.102 54 V CB -0.541 30.360 31.823 -1.535 0.000 0.705 54 V HN 0.457 nan 8.190 nan 0.000 0.475 55 Q N -0.452 119.115 119.800 -0.388 0.000 2.439 55 Q HA -0.217 4.050 4.340 -0.122 0.000 0.325 55 Q C -0.038 175.822 176.000 -0.234 0.000 1.372 55 Q CA 0.372 56.014 55.803 -0.268 0.000 0.909 55 Q CB -1.703 26.938 28.738 -0.161 0.000 1.167 55 Q HN 0.813 nan 8.270 nan 0.000 0.418 56 A N 0.025 122.681 122.820 -0.274 0.000 2.475 56 A HA 0.712 4.958 4.320 -0.122 0.000 0.281 56 A C -1.192 176.324 177.584 -0.114 0.000 1.263 56 A CA -0.826 51.143 52.037 -0.114 0.000 0.776 56 A CB 1.280 20.324 19.000 0.073 0.000 1.347 56 A HN 0.142 nan 8.150 nan 0.000 0.443 57 D N 1.217 121.644 120.400 0.045 0.000 2.280 57 D HA 0.555 5.122 4.640 -0.122 0.000 0.236 57 D C -0.679 175.722 176.300 0.168 0.000 1.082 57 D CA 0.303 54.348 54.000 0.076 0.000 0.834 57 D CB 1.088 42.013 40.800 0.208 0.000 1.100 57 D HN 0.397 nan 8.370 nan 0.000 0.486 58 L N 1.997 123.243 121.223 0.039 0.000 2.334 58 L HA 0.498 4.765 4.340 -0.122 0.000 0.273 58 L C -0.822 176.073 176.870 0.042 0.000 1.013 58 L CA -1.065 53.872 54.840 0.163 0.000 0.816 58 L CB 1.052 43.213 42.059 0.170 0.000 1.278 58 L HN 0.258 nan 8.230 nan 0.000 0.431 59 Y N 1.202 121.634 120.300 0.219 0.000 2.350 59 Y HA 0.519 4.997 4.550 -0.120 0.000 0.338 59 Y C -0.538 175.373 175.900 0.019 0.000 0.961 59 Y CA -0.394 57.840 58.100 0.223 0.000 1.100 59 Y CB 1.800 40.389 38.460 0.215 0.000 1.179 59 Y HN 0.260 nan 8.280 nan 0.000 0.454 60 F N 1.088 121.177 119.950 0.231 0.000 2.492 60 F HA 0.338 4.792 4.527 -0.122 0.000 0.327 60 F C -0.031 175.876 175.800 0.178 0.000 1.079 60 F CA -0.999 57.072 58.000 0.117 0.000 0.967 60 F CB 1.208 40.198 39.000 -0.017 0.000 1.169 60 F HN 0.457 nan 8.300 nan 0.000 0.472 61 H N 3.326 122.511 119.070 0.191 0.000 2.761 61 H HA 0.253 4.735 4.556 -0.123 0.000 0.284 61 H C -0.262 175.117 175.328 0.086 0.000 1.105 61 H CA -0.177 55.933 56.048 0.104 0.000 1.352 61 H CB 0.021 29.801 29.762 0.030 0.000 1.423 61 H HN 0.521 nan 8.280 nan 0.000 0.464 62 N N 3.994 122.623 118.700 -0.119 0.000 2.792 62 N HA -0.185 4.482 4.740 -0.122 0.000 0.258 62 N C 0.396 175.896 175.510 -0.016 0.000 1.118 62 N CA 0.314 53.300 53.050 -0.106 0.000 0.672 62 N CB -1.208 37.199 38.487 -0.134 0.000 0.913 62 N HN 0.583 nan 8.380 nan 0.000 0.562 63 L N 1.730 122.959 121.223 0.011 0.000 2.127 63 L HA -0.035 4.232 4.340 -0.122 0.000 0.211 63 L C 2.236 178.967 176.870 -0.231 0.000 1.089 63 L CA 2.445 57.289 54.840 0.007 0.000 0.757 63 L CB -0.355 41.802 42.059 0.164 0.000 0.899 63 L HN 0.545 nan 8.230 nan 0.000 0.434 64 K N -1.622 118.533 120.400 -0.409 0.000 2.103 64 K HA -0.259 3.988 4.320 -0.122 0.000 0.207 64 K C 2.027 178.136 176.600 -0.818 0.000 1.048 64 K CA 1.917 57.540 56.287 -1.107 0.000 0.930 64 K CB -0.305 31.757 32.500 -0.731 0.000 0.716 64 K HN 0.367 nan 8.250 nan 0.000 0.444 65 F N 0.473 120.152 119.950 -0.452 0.000 2.104 65 F HA 0.058 4.514 4.527 -0.119 0.000 0.288 65 F C 2.083 177.852 175.800 -0.053 0.000 1.107 65 F CA 1.338 59.210 58.000 -0.213 0.000 1.208 65 F CB -0.700 38.232 39.000 -0.114 0.000 1.033 65 F HN 0.030 nan 8.300 nan 0.000 0.478 66 A N 0.438 123.224 122.820 -0.056 0.000 1.908 66 A HA -0.090 4.157 4.320 -0.122 0.000 0.218 66 A C 2.437 179.924 177.584 -0.162 0.000 1.181 66 A CA 1.768 53.698 52.037 -0.179 0.000 0.627 66 A CB -1.913 16.638 19.000 -0.747 0.000 0.818 66 A HN 0.565 nan 8.150 nan 0.000 0.445 67 G N -0.424 108.221 108.800 -0.259 0.000 2.469 67 G HA2 -0.083 3.804 3.960 -0.122 0.000 0.220 67 G HA3 -0.083 3.804 3.960 -0.122 0.000 0.220 67 G C 1.716 176.655 174.900 0.066 0.000 1.136 67 G CA 1.599 46.676 45.100 -0.039 0.000 0.759 67 G HN 0.853 nan 8.290 nan 0.000 0.562 68 A N 0.422 123.130 122.820 -0.186 0.000 1.902 68 A HA 0.105 4.352 4.320 -0.122 0.000 0.217 68 A C 2.166 179.646 177.584 -0.174 0.000 1.181 68 A CA 1.486 53.438 52.037 -0.140 0.000 0.623 68 A CB -0.533 18.248 19.000 -0.365 0.000 0.818 68 A HN 0.309 nan 8.150 nan 0.000 0.443 69 F N -0.159 119.694 119.950 -0.163 0.000 2.146 69 F HA -0.074 4.379 4.527 -0.124 0.000 0.298 69 F C 2.132 177.924 175.800 -0.013 0.000 1.096 69 F CA 1.287 59.214 58.000 -0.123 0.000 1.275 69 F CB -0.411 38.456 39.000 -0.220 0.000 1.008 69 F HN 0.112 nan 8.300 nan 0.000 0.480 70 I N -0.149 120.551 120.570 0.217 0.000 2.202 70 I HA -0.293 3.803 4.170 -0.122 0.000 0.242 70 I C 2.276 178.446 176.117 0.087 0.000 1.091 70 I CA 1.390 62.785 61.300 0.158 0.000 1.368 70 I CB -0.426 37.632 38.000 0.096 0.000 1.058 70 I HN 0.068 nan 8.210 nan 0.000 0.410 71 I N 0.379 120.968 120.570 0.032 0.000 2.394 71 I HA -0.256 3.841 4.170 -0.122 0.000 0.251 71 I C 2.245 178.345 176.117 -0.029 0.000 1.136 71 I CA 1.024 62.268 61.300 -0.093 0.000 1.425 71 I CB -0.592 37.399 38.000 -0.016 0.000 1.079 71 I HN 0.325 nan 8.210 nan 0.000 0.425 72 N N 0.321 119.022 118.700 0.002 0.000 2.104 72 N HA -0.260 4.407 4.740 -0.122 0.000 0.190 72 N C 1.709 177.255 175.510 0.061 0.000 1.024 72 N CA 1.793 54.836 53.050 -0.012 0.000 0.853 72 N CB -0.277 38.161 38.487 -0.081 0.000 1.008 72 N HN 0.451 nan 8.380 nan 0.000 0.424 73 W N 2.078 123.349 121.300 -0.048 0.000 2.355 73 W HA -0.047 4.552 4.660 -0.102 0.000 0.309 73 W C 2.168 178.683 176.519 -0.007 0.000 1.206 73 W CA 0.899 58.234 57.345 -0.016 0.000 1.284 73 W CB -0.432 29.027 29.460 -0.003 0.000 1.145 73 W HN -0.024 nan 8.180 nan 0.000 0.502 74 L N 0.379 121.765 121.223 0.272 0.000 2.012 74 L HA -0.250 4.016 4.340 -0.122 0.000 0.210 74 L C 2.573 179.524 176.870 0.136 0.000 1.073 74 L CA 1.500 56.427 54.840 0.146 0.000 0.748 74 L CB -0.918 41.036 42.059 -0.176 0.000 0.891 74 L HN -0.039 nan 8.230 nan 0.000 0.431 75 E N 0.071 120.318 120.200 0.079 0.000 2.204 75 E HA -0.166 4.111 4.350 -0.122 0.000 0.194 75 E C 2.220 178.826 176.600 0.010 0.000 0.989 75 E CA 0.918 57.381 56.400 0.105 0.000 0.824 75 E CB -0.052 29.697 29.700 0.082 0.000 0.756 75 E HN 0.480 nan 8.360 nan 0.000 0.477 76 R N 0.291 120.736 120.500 -0.093 0.000 2.246 76 R HA 0.108 4.374 4.340 -0.122 0.000 0.199 76 R C 0.870 177.014 176.300 -0.262 0.000 0.984 76 R CA 0.230 56.228 56.100 -0.171 0.000 1.015 76 R CB 0.269 30.442 30.300 -0.212 0.000 0.930 76 R HN 0.023 nan 8.270 nan 0.000 0.475 77 N N -0.251 118.256 118.700 -0.320 0.000 2.416 77 N HA 0.096 4.763 4.740 -0.122 0.000 0.267 77 N C 0.100 175.561 175.510 -0.082 0.000 1.294 77 N CA 0.482 53.324 53.050 -0.347 0.000 0.891 77 N CB 1.870 39.812 38.487 -0.909 0.000 1.238 77 N HN 0.300 nan 8.380 nan 0.000 0.508 78 G N 0.603 109.380 108.800 -0.039 0.000 2.157 78 G HA2 -0.257 3.630 3.960 -0.122 0.000 0.239 78 G HA3 -0.257 3.630 3.960 -0.122 0.000 0.239 78 G C -0.191 174.632 174.900 -0.129 0.000 0.982 78 G CA -0.341 44.705 45.100 -0.091 0.000 0.650 78 G HN 0.253 nan 8.290 nan 0.000 0.527 79 F N 1.327 121.314 119.950 0.063 0.000 2.385 79 F HA 0.653 5.178 4.527 -0.003 0.000 0.336 79 F C 0.888 176.830 175.800 0.236 0.000 1.100 79 F CA -0.231 57.873 58.000 0.173 0.000 1.116 79 F CB 1.345 40.504 39.000 0.265 0.000 1.166 79 F HN -0.007 nan 8.300 nan 0.000 0.511 80 K N 1.413 122.016 120.400 0.339 0.000 2.295 80 K HA 0.325 4.571 4.320 -0.122 0.000 0.239 80 K C -1.562 175.046 176.600 0.014 0.000 0.991 80 K CA -0.939 55.491 56.287 0.239 0.000 0.845 80 K CB 1.578 34.147 32.500 0.115 0.000 1.197 80 K HN 0.616 nan 8.250 nan 0.000 0.441 81 W N 1.498 122.588 121.300 -0.350 0.000 2.238 81 W HA 0.285 4.869 4.660 -0.126 0.000 0.321 81 W C -0.266 176.059 176.519 -0.323 0.000 1.293 81 W CA 0.711 57.626 57.345 -0.718 0.000 1.204 81 W CB 0.932 30.079 29.460 -0.523 0.000 1.167 81 W HN 0.447 nan 8.180 nan 0.000 0.553 82 S N 3.909 118.985 115.700 -1.041 0.000 2.543 82 S HA 0.560 4.957 4.470 -0.122 0.000 0.271 82 S C 0.184 174.049 174.600 -1.225 0.000 1.148 82 S CA -0.124 57.562 58.200 -0.856 0.000 0.914 82 S CB 1.322 64.304 63.200 -0.363 0.000 1.096 82 S HN 0.845 nan 8.310 nan 0.000 0.471 83 A N 2.772 124.994 122.820 -0.997 0.000 2.169 83 A HA 0.160 4.407 4.320 -0.122 0.000 0.212 83 A C 1.072 178.482 177.584 -0.290 0.000 1.153 83 A CA 0.960 52.647 52.037 -0.584 0.000 0.756 83 A CB -0.336 18.527 19.000 -0.229 0.000 0.813 83 A HN 0.767 nan 8.150 nan 0.000 0.471 84 D N -0.672 119.583 120.400 -0.241 0.000 2.333 84 D HA 0.228 4.794 4.640 -0.122 0.000 0.208 84 D C 1.304 177.557 176.300 -0.078 0.000 0.984 84 D CA 1.134 55.060 54.000 -0.123 0.000 0.873 84 D CB -0.018 40.728 40.800 -0.089 0.000 0.935 84 D HN 0.514 nan 8.370 nan 0.000 0.521 85 G N 0.972 109.703 108.800 -0.114 0.000 2.225 85 G HA2 -0.278 3.609 3.960 -0.122 0.000 0.264 85 G HA3 -0.278 3.609 3.960 -0.122 0.000 0.264 85 G C 0.089 175.031 174.900 0.071 0.000 1.060 85 G CA -0.124 44.955 45.100 -0.035 0.000 0.833 85 G HN 0.286 nan 8.290 nan 0.000 0.498 86 L N 0.104 121.334 121.223 0.011 0.000 2.453 86 L HA 0.370 4.636 4.340 -0.122 0.000 0.261 86 L C -1.428 175.468 176.870 0.043 0.000 1.179 86 L CA -2.100 52.768 54.840 0.048 0.000 0.813 86 L CB 0.495 42.549 42.059 -0.009 0.000 1.110 86 L HN -0.047 nan 8.230 nan 0.000 0.466 87 P HA -0.011 nan 4.420 nan 0.000 0.265 87 P C -0.621 176.653 177.300 -0.044 0.000 1.187 87 P CA 0.227 63.333 63.100 0.011 0.000 0.766 87 P CB 0.129 31.835 31.700 0.010 0.000 0.820 88 N N -1.468 117.185 118.700 -0.078 0.000 2.740 88 N HA -0.160 4.506 4.740 -0.122 0.000 0.248 88 N C -0.313 175.142 175.510 -0.091 0.000 1.062 88 N CA 1.286 54.107 53.050 -0.382 0.000 0.704 88 N CB -1.962 36.221 38.487 -0.506 0.000 0.968 88 N HN 0.636 nan 8.380 nan 0.000 0.547 89 T N -3.100 111.594 114.554 0.234 0.000 2.887 89 T HA 0.706 4.983 4.350 -0.122 0.000 0.292 89 T C -0.717 174.190 174.700 0.345 0.000 1.087 89 T CA -0.995 61.260 62.100 0.258 0.000 1.009 89 T CB 1.992 70.844 68.868 -0.026 0.000 1.203 89 T HN 0.311 nan 8.240 nan 0.000 0.518 90 Y N -0.096 120.250 120.300 0.077 0.000 2.512 90 Y HA 0.836 5.304 4.550 -0.137 0.000 0.348 90 Y C -0.816 174.915 175.900 -0.283 0.000 0.990 90 Y CA -1.241 56.832 58.100 -0.045 0.000 1.033 90 Y CB 1.473 39.934 38.460 0.001 0.000 1.259 90 Y HN 0.728 nan 8.280 nan 0.000 0.461 91 N N 0.753 119.322 118.700 -0.219 0.000 2.404 91 N HA 0.696 5.363 4.740 -0.122 0.000 0.297 91 N C -1.304 174.232 175.510 0.044 0.000 1.163 91 N CA -0.246 52.568 53.050 -0.394 0.000 0.864 91 N CB 2.185 40.489 38.487 -0.304 0.000 1.247 91 N HN 0.970 nan 8.380 nan 0.000 0.510 92 T N -1.213 113.481 114.554 0.233 0.000 2.896 92 T HA 0.639 4.916 4.350 -0.122 0.000 0.297 92 T C -0.292 174.528 174.700 0.201 0.000 1.108 92 T CA -0.719 61.542 62.100 0.267 0.000 1.004 92 T CB 0.767 69.820 68.868 0.308 0.000 1.159 92 T HN 0.313 nan 8.240 nan 0.000 0.499 93 I N 2.029 122.680 120.570 0.135 0.000 2.437 93 I HA 0.449 4.546 4.170 -0.122 0.000 0.279 93 I C -0.970 175.216 176.117 0.115 0.000 1.028 93 I CA -0.723 60.660 61.300 0.138 0.000 1.142 93 I CB 0.893 38.990 38.000 0.161 0.000 1.266 93 I HN 0.523 nan 8.210 nan 0.000 0.461 94 I N 5.364 125.933 120.570 -0.002 0.000 2.468 94 I HA 0.230 4.327 4.170 -0.122 0.000 0.285 94 I C 0.497 176.606 176.117 -0.013 0.000 1.039 94 I CA -0.391 60.826 61.300 -0.139 0.000 1.074 94 I CB 2.117 39.796 38.000 -0.536 0.000 1.228 94 I HN 0.537 nan 8.210 nan 0.000 0.436 95 S N 5.348 121.115 115.700 0.113 0.000 2.608 95 S HA 0.329 4.726 4.470 -0.122 0.000 0.261 95 S C 1.191 175.809 174.600 0.029 0.000 1.314 95 S CA -0.471 57.788 58.200 0.099 0.000 0.992 95 S CB 1.158 64.478 63.200 0.199 0.000 0.935 95 S HN 0.653 nan 8.310 nan 0.000 0.564 96 R N -0.046 120.469 120.500 0.025 0.000 2.139 96 R HA -0.066 4.201 4.340 -0.122 0.000 0.243 96 R C 1.743 178.053 176.300 0.015 0.000 1.145 96 R CA 1.822 57.928 56.100 0.011 0.000 0.976 96 R CB -0.463 29.847 30.300 0.017 0.000 0.866 96 R HN 0.691 nan 8.270 nan 0.000 0.449 97 M N -0.719 118.905 119.600 0.040 0.000 2.618 97 M HA 0.132 4.539 4.480 -0.122 0.000 0.240 97 M C 0.876 177.197 176.300 0.036 0.000 1.123 97 M CA 0.778 56.103 55.300 0.041 0.000 1.060 97 M CB 0.696 33.331 32.600 0.059 0.000 1.535 97 M HN 0.416 nan 8.290 nan 0.000 0.507 98 G N 1.599 110.414 108.800 0.024 0.000 2.137 98 G HA2 -0.238 3.649 3.960 -0.122 0.000 0.237 98 G HA3 -0.238 3.649 3.960 -0.122 0.000 0.237 98 G C -0.246 174.752 174.900 0.163 0.000 1.002 98 G CA -0.113 45.007 45.100 0.033 0.000 0.702 98 G HN 0.516 nan 8.290 nan 0.000 0.515 99 Q N -0.916 118.970 119.800 0.144 0.000 2.279 99 Q HA 0.503 4.770 4.340 -0.122 0.000 0.256 99 Q C -0.417 175.658 176.000 0.126 0.000 0.937 99 Q CA -0.452 55.408 55.803 0.096 0.000 0.933 99 Q CB 0.819 29.567 28.738 0.017 0.000 1.189 99 Q HN 0.375 nan 8.270 nan 0.000 0.417 100 W N 2.510 123.660 121.300 -0.249 0.000 2.361 100 W HA 0.272 4.857 4.660 -0.124 0.000 0.309 100 W C -0.194 176.173 176.519 -0.253 0.000 1.122 100 W CA -0.428 56.846 57.345 -0.117 0.000 1.208 100 W CB 0.309 29.741 29.460 -0.047 0.000 1.246 100 W HN 0.743 nan 8.180 nan 0.000 0.490 101 Y N 0.967 121.412 120.300 0.243 0.000 2.589 101 Y HA 0.381 4.856 4.550 -0.123 0.000 0.271 101 Y C 0.673 176.719 175.900 0.244 0.000 1.107 101 Y CA -0.198 58.039 58.100 0.229 0.000 1.273 101 Y CB 0.549 39.114 38.460 0.174 0.000 1.266 101 Y HN 0.220 nan 8.280 nan 0.000 0.504 102 M N 0.387 120.174 119.600 0.312 0.000 2.414 102 M HA 0.466 4.873 4.480 -0.122 0.000 0.287 102 M C -2.422 173.935 176.300 0.096 0.000 1.181 102 M CA -0.374 55.009 55.300 0.139 0.000 0.933 102 M CB 2.203 34.885 32.600 0.135 0.000 1.732 102 M HN -0.067 nan 8.290 nan 0.000 0.486 103 I N 2.973 123.553 120.570 0.017 0.000 2.410 103 I HA 0.339 4.435 4.170 -0.122 0.000 0.286 103 I C -1.210 174.889 176.117 -0.031 0.000 1.009 103 I CA -0.577 60.757 61.300 0.057 0.000 1.111 103 I CB 1.797 39.846 38.000 0.081 0.000 1.262 103 I HN 0.518 nan 8.210 nan 0.000 0.443 104 D N 8.102 128.516 120.400 0.023 0.000 2.460 104 D HA 0.424 4.991 4.640 -0.122 0.000 0.232 104 D C -0.620 175.710 176.300 0.050 0.000 1.079 104 D CA -0.285 53.722 54.000 0.012 0.000 0.864 104 D CB 0.961 41.782 40.800 0.035 0.000 1.048 104 D HN 0.318 nan 8.370 nan 0.000 0.523 105 I N 3.498 124.073 120.570 0.008 0.000 2.297 105 I HA 0.187 4.283 4.170 -0.122 0.000 0.291 105 I C 0.291 176.444 176.117 0.060 0.000 1.033 105 I CA -0.727 60.574 61.300 0.001 0.000 1.253 105 I CB 1.234 39.131 38.000 -0.172 0.000 1.396 105 I HN 0.310 nan 8.210 nan 0.000 0.476 106 C N 7.432 126.807 119.300 0.126 0.000 2.295 106 C HA 0.434 4.821 4.460 -0.122 0.000 0.331 106 C C 1.194 176.275 174.990 0.151 0.000 1.280 106 C CA -0.415 58.643 59.018 0.068 0.000 1.746 106 C CB 0.172 27.889 27.740 -0.039 0.000 2.328 106 C HN 0.820 nan 8.230 nan 0.000 0.521 107 L N 5.217 126.477 121.223 0.062 0.000 2.477 107 L HA 0.459 4.726 4.340 -0.122 0.000 0.220 107 L C 1.475 178.336 176.870 -0.015 0.000 1.106 107 L CA 1.594 56.476 54.840 0.071 0.000 0.851 107 L CB -0.617 41.472 42.059 0.050 0.000 0.994 107 L HN 1.138 nan 8.230 nan 0.000 0.462 108 G N -2.316 106.414 108.800 -0.117 0.000 2.278 108 G HA2 -0.008 3.879 3.960 -0.122 0.000 0.265 108 G HA3 -0.008 3.879 3.960 -0.122 0.000 0.265 108 G C -1.758 172.950 174.900 -0.320 0.000 1.329 108 G CA -0.859 44.178 45.100 -0.104 0.000 1.017 108 G HN -0.211 nan 8.290 nan 0.000 0.472 109 Y N 0.389 120.680 120.300 -0.015 0.000 2.477 109 Y HA 0.656 5.131 4.550 -0.126 0.000 0.347 109 Y C 0.399 176.292 175.900 -0.010 0.000 0.981 109 Y CA -0.806 57.283 58.100 -0.018 0.000 1.033 109 Y CB 2.434 40.876 38.460 -0.031 0.000 1.245 109 Y HN 0.325 nan 8.280 nan 0.000 0.455 110 K N 2.662 123.141 120.400 0.131 0.000 2.299 110 K HA 0.451 4.698 4.320 -0.122 0.000 0.268 110 K C 0.572 177.228 176.600 0.092 0.000 1.075 110 K CA 0.280 56.618 56.287 0.086 0.000 0.936 110 K CB 0.928 33.456 32.500 0.047 0.000 1.228 110 K HN 0.968 nan 8.250 nan 0.000 0.454 111 G N 3.494 112.339 108.800 0.076 0.000 2.595 111 G HA2 -0.388 3.498 3.960 -0.122 0.000 0.297 111 G HA3 -0.388 3.498 3.960 -0.122 0.000 0.297 111 G C 0.476 175.405 174.900 0.049 0.000 1.181 111 G CA 0.193 45.321 45.100 0.046 0.000 0.963 111 G HN 0.591 nan 8.290 nan 0.000 0.541 112 K N 0.513 120.943 120.400 0.051 0.000 2.374 112 K HA 0.265 4.512 4.320 -0.122 0.000 0.202 112 K C 1.010 177.708 176.600 0.162 0.000 1.040 112 K CA -0.316 55.993 56.287 0.036 0.000 1.085 112 K CB 0.700 33.193 32.500 -0.011 0.000 0.873 112 K HN 0.264 nan 8.250 nan 0.000 0.539 113 R N 2.469 123.078 120.500 0.180 0.000 2.229 113 R HA 0.161 4.427 4.340 -0.122 0.000 0.328 113 R C -0.779 175.601 176.300 0.132 0.000 1.009 113 R CA -0.220 55.966 56.100 0.143 0.000 0.864 113 R CB 0.744 31.090 30.300 0.077 0.000 1.085 113 R HN -0.050 nan 8.270 nan 0.000 0.453 114 K N 4.953 125.356 120.400 0.005 0.000 2.368 114 K HA 0.104 4.350 4.320 -0.122 0.000 0.282 114 K C -0.136 176.344 176.600 -0.201 0.000 1.035 114 K CA -0.314 55.718 56.287 -0.425 0.000 0.973 114 K CB 0.533 32.678 32.500 -0.592 0.000 0.957 114 K HN 0.414 nan 8.250 nan 0.000 0.474 115 I N 6.669 127.081 120.570 -0.264 0.000 2.287 115 I HA 0.181 4.278 4.170 -0.122 0.000 0.290 115 I C -0.083 176.031 176.117 -0.005 0.000 1.069 115 I CA -0.151 61.103 61.300 -0.076 0.000 1.237 115 I CB -0.407 37.545 38.000 -0.081 0.000 1.418 115 I HN 0.783 nan 8.210 nan 0.000 0.481 116 H N 1.898 120.870 119.070 -0.164 0.000 3.042 116 H HA 0.653 5.134 4.556 -0.125 0.000 0.346 116 H C -1.237 173.997 175.328 -0.158 0.000 1.294 116 H CA -0.861 55.095 56.048 -0.153 0.000 1.141 116 H CB 1.521 31.189 29.762 -0.155 0.000 1.872 116 H HN 0.230 nan 8.280 nan 0.000 0.541 117 T N 2.318 116.704 114.554 -0.280 0.000 2.807 117 T HA 0.453 4.730 4.350 -0.122 0.000 0.279 117 T C -0.765 173.736 174.700 -0.331 0.000 0.993 117 T CA -0.721 61.154 62.100 -0.376 0.000 0.970 117 T CB 1.448 70.095 68.868 -0.368 0.000 0.950 117 T HN 0.446 nan 8.240 nan 0.000 0.441 118 V N 4.725 124.413 119.914 -0.376 0.000 2.495 118 V HA 0.571 4.618 4.120 -0.122 0.000 0.298 118 V C -0.327 175.486 176.094 -0.469 0.000 1.031 118 V CA -0.863 61.196 62.300 -0.402 0.000 0.871 118 V CB 1.578 33.138 31.823 -0.439 0.000 0.988 118 V HN 0.778 nan 8.190 nan 0.000 0.432 119 I N 4.762 125.057 120.570 -0.458 0.000 2.389 119 I HA 0.523 4.619 4.170 -0.122 0.000 0.288 119 I C -0.974 174.926 176.117 -0.361 0.000 0.999 119 I CA -0.471 60.669 61.300 -0.268 0.000 1.129 119 I CB 1.384 39.388 38.000 0.006 0.000 1.288 119 I HN 0.516 nan 8.210 nan 0.000 0.444 120 Y N 2.656 122.912 120.300 -0.072 0.000 2.602 120 Y HA 0.380 4.859 4.550 -0.118 0.000 0.330 120 Y C -0.035 175.950 175.900 0.142 0.000 1.114 120 Y CA -0.828 57.251 58.100 -0.035 0.000 1.182 120 Y CB 1.330 39.611 38.460 -0.298 0.000 1.305 120 Y HN 0.403 nan 8.280 nan 0.000 0.502 121 D N -0.127 120.512 120.400 0.398 0.000 2.373 121 D HA 0.140 4.707 4.640 -0.122 0.000 0.227 121 D C 0.614 177.128 176.300 0.357 0.000 1.091 121 D CA -0.179 54.005 54.000 0.307 0.000 0.840 121 D CB 1.267 42.162 40.800 0.159 0.000 1.060 121 D HN 0.550 nan 8.370 nan 0.000 0.502 122 S N 3.206 119.154 115.700 0.414 0.000 2.474 122 S HA -0.169 4.228 4.470 -0.122 0.000 0.235 122 S C 1.826 176.564 174.600 0.230 0.000 0.997 122 S CA 0.122 58.543 58.200 0.369 0.000 0.949 122 S CB -0.135 63.276 63.200 0.351 0.000 0.766 122 S HN 0.471 nan 8.310 nan 0.000 0.517 123 L N 1.301 122.543 121.223 0.032 0.000 2.275 123 L HA 0.115 4.382 4.340 -0.122 0.000 0.215 123 L C 2.111 178.929 176.870 -0.087 0.000 1.119 123 L CA 1.432 56.154 54.840 -0.196 0.000 0.790 123 L CB -0.440 41.390 42.059 -0.382 0.000 0.919 123 L HN 0.109 nan 8.230 nan 0.000 0.443 124 K N -0.367 120.039 120.400 0.009 0.000 2.288 124 K HA -0.060 4.187 4.320 -0.122 0.000 0.201 124 K C 1.822 178.461 176.600 0.066 0.000 1.048 124 K CA 0.912 57.222 56.287 0.040 0.000 0.956 124 K CB 0.035 32.607 32.500 0.120 0.000 0.746 124 K HN 0.430 nan 8.250 nan 0.000 0.461 125 K N -0.082 120.371 120.400 0.089 0.000 2.276 125 K HA 0.186 4.433 4.320 -0.122 0.000 0.198 125 K C 0.521 177.166 176.600 0.075 0.000 1.052 125 K CA 0.336 56.677 56.287 0.091 0.000 0.984 125 K CB 0.563 33.124 32.500 0.101 0.000 0.836 125 K HN -0.039 nan 8.250 nan 0.000 0.490 126 L N 2.808 124.067 121.223 0.060 0.000 2.488 126 L HA 0.253 4.520 4.340 -0.122 0.000 0.250 126 L C -2.475 174.329 176.870 -0.111 0.000 1.280 126 L CA -1.395 53.511 54.840 0.109 0.000 0.929 126 L CB 1.693 43.858 42.059 0.176 0.000 1.200 126 L HN -0.170 nan 8.230 nan 0.000 0.495 127 P HA 0.183 nan 4.420 nan 0.000 0.226 127 P C -0.858 175.892 177.300 -0.916 0.000 1.783 127 P CA 0.270 62.973 63.100 -0.660 0.000 0.980 127 P CB -0.516 30.851 31.700 -0.555 0.000 1.967 128 F N 0.061 120.073 119.950 0.103 0.000 2.626 128 F HA 0.522 4.976 4.527 -0.122 0.000 0.311 128 F C -2.271 173.626 175.800 0.162 0.000 1.088 128 F CA -3.085 54.974 58.000 0.099 0.000 0.949 128 F CB 0.792 39.852 39.000 0.100 0.000 1.322 128 F HN -0.212 nan 8.300 nan 0.000 0.461 129 P HA 0.079 nan 4.420 nan 0.000 0.269 129 P C 0.797 178.189 177.300 0.152 0.000 1.215 129 P CA -0.129 63.086 63.100 0.192 0.000 0.780 129 P CB 0.753 32.515 31.700 0.103 0.000 0.898 130 V N 2.235 122.188 119.914 0.065 0.000 2.332 130 V HA -0.268 3.779 4.120 -0.122 0.000 0.248 130 V C 2.121 178.192 176.094 -0.038 0.000 1.055 130 V CA 1.842 64.100 62.300 -0.069 0.000 1.038 130 V CB -0.941 30.822 31.823 -0.100 0.000 0.651 130 V HN 0.624 nan 8.190 nan 0.000 0.450 131 K N 0.020 120.419 120.400 -0.002 0.000 2.097 131 K HA -0.212 4.035 4.320 -0.122 0.000 0.205 131 K C 2.249 178.853 176.600 0.007 0.000 1.050 131 K CA 1.427 57.714 56.287 -0.001 0.000 0.938 131 K CB -0.174 32.328 32.500 0.004 0.000 0.718 131 K HN 0.434 nan 8.250 nan 0.000 0.442 132 K N 1.448 121.865 120.400 0.028 0.000 2.057 132 K HA -0.071 4.175 4.320 -0.122 0.000 0.206 132 K C 2.054 178.661 176.600 0.011 0.000 1.050 132 K CA 0.811 57.109 56.287 0.018 0.000 0.935 132 K CB -0.031 32.498 32.500 0.048 0.000 0.715 132 K HN -0.014 nan 8.250 nan 0.000 0.439 133 I N 1.287 121.879 120.570 0.037 0.000 2.163 133 I HA -0.302 3.795 4.170 -0.122 0.000 0.243 133 I C 2.499 178.650 176.117 0.056 0.000 1.085 133 I CA 1.388 62.707 61.300 0.032 0.000 1.347 133 I CB -0.375 37.550 38.000 -0.125 0.000 1.044 133 I HN 0.294 nan 8.210 nan 0.000 0.408 134 A N 0.570 123.385 122.820 -0.008 0.000 1.877 134 A HA -0.273 3.974 4.320 -0.122 0.000 0.216 134 A C 2.398 180.005 177.584 0.038 0.000 1.186 134 A CA 2.025 54.064 52.037 0.003 0.000 0.620 134 A CB -0.579 18.406 19.000 -0.025 0.000 0.822 134 A HN 0.381 nan 8.150 nan 0.000 0.443 135 K N -0.656 119.757 120.400 0.021 0.000 2.009 135 K HA -0.218 4.029 4.320 -0.122 0.000 0.210 135 K C 1.104 177.705 176.600 0.003 0.000 1.049 135 K CA 1.944 58.234 56.287 0.005 0.000 0.929 135 K CB -0.218 32.276 32.500 -0.010 0.000 0.714 135 K HN 0.379 nan 8.250 nan 0.000 0.440 136 D N -0.584 119.821 120.400 0.009 0.000 2.271 136 D HA -0.040 4.526 4.640 -0.122 0.000 0.206 136 D C 1.386 177.637 176.300 -0.082 0.000 0.967 136 D CA 0.704 54.669 54.000 -0.059 0.000 0.867 136 D CB -0.018 40.699 40.800 -0.139 0.000 0.960 136 D HN 0.190 nan 8.370 nan 0.000 0.509 137 F N 0.987 120.882 119.950 -0.092 0.000 2.780 137 F HA 0.155 4.610 4.527 -0.121 0.000 0.299 137 F C 0.581 176.348 175.800 -0.054 0.000 1.146 137 F CA 0.167 58.126 58.000 -0.067 0.000 1.428 137 F CB -0.098 38.863 39.000 -0.066 0.000 1.115 137 F HN -0.295 nan 8.300 nan 0.000 0.583 138 K N 1.083 121.538 120.400 0.091 0.000 3.393 138 K HA -0.192 4.055 4.320 -0.122 0.000 0.272 138 K C -0.727 175.900 176.600 0.044 0.000 1.004 138 K CA 0.153 56.462 56.287 0.037 0.000 0.764 138 K CB -2.090 30.412 32.500 0.004 0.000 1.373 138 K HN 0.283 nan 8.250 nan 0.000 0.458 139 L N -0.055 121.195 121.223 0.045 0.000 2.332 139 L HA 0.372 4.638 4.340 -0.122 0.000 0.269 139 L C 0.955 177.821 176.870 -0.006 0.000 1.016 139 L CA -1.074 53.775 54.840 0.015 0.000 0.809 139 L CB 1.503 43.559 42.059 -0.005 0.000 1.280 139 L HN -0.013 nan 8.230 nan 0.000 0.447 140 T N 1.349 115.891 114.554 -0.021 0.000 2.888 140 T HA 0.262 4.538 4.350 -0.122 0.000 0.301 140 T C -0.393 174.289 174.700 -0.030 0.000 1.001 140 T CA -0.024 62.060 62.100 -0.025 0.000 1.147 140 T CB 1.056 69.903 68.868 -0.034 0.000 0.931 140 T HN 0.319 nan 8.240 nan 0.000 0.541 141 V N 5.857 125.762 119.914 -0.015 0.000 2.623 141 V HA 0.490 4.537 4.120 -0.122 0.000 0.304 141 V C -0.756 175.350 176.094 0.019 0.000 1.054 141 V CA -1.036 61.264 62.300 -0.001 0.000 0.882 141 V CB 1.468 33.291 31.823 0.001 0.000 1.002 141 V HN 0.798 nan 8.190 nan 0.000 0.424 142 L N 6.410 127.663 121.223 0.049 0.000 2.380 142 L HA 0.435 4.702 4.340 -0.122 0.000 0.273 142 L C 0.633 177.589 176.870 0.144 0.000 1.138 142 L CA -0.228 54.660 54.840 0.080 0.000 0.832 142 L CB 0.617 42.718 42.059 0.070 0.000 1.124 142 L HN 0.560 nan 8.230 nan 0.000 0.454 143 K N 2.397 122.863 120.400 0.110 0.000 2.350 143 K HA 0.465 4.711 4.320 -0.122 0.000 0.279 143 K C 0.447 177.163 176.600 0.194 0.000 1.027 143 K CA 0.404 56.755 56.287 0.106 0.000 0.969 143 K CB 0.890 33.425 32.500 0.059 0.000 0.954 143 K HN 0.860 nan 8.250 nan 0.000 0.474 144 G N 2.537 111.399 108.800 0.104 0.000 2.631 144 G HA2 -0.154 3.733 3.960 -0.122 0.000 0.504 144 G HA3 -0.154 3.733 3.960 -0.122 0.000 0.504 144 G C -1.533 173.203 174.900 -0.273 0.000 1.306 144 G CA -0.885 44.239 45.100 0.040 0.000 0.897 144 G HN 0.628 nan 8.290 nan 0.000 0.520 145 D N -1.240 118.873 120.400 -0.478 0.000 2.602 145 D HA 0.568 5.135 4.640 -0.122 0.000 0.236 145 D C 0.164 176.033 176.300 -0.719 0.000 1.209 145 D CA -0.723 52.857 54.000 -0.700 0.000 0.831 145 D CB 1.626 42.246 40.800 -0.300 0.000 1.478 145 D HN 0.587 nan 8.370 nan 0.000 0.438 146 I N 1.142 121.281 120.570 -0.718 0.000 2.648 146 I HA 0.033 4.130 4.170 -0.122 0.000 0.284 146 I C 0.187 175.931 176.117 -0.623 0.000 1.153 146 I CA 0.217 61.205 61.300 -0.519 0.000 1.426 146 I CB 0.438 38.154 38.000 -0.472 0.000 1.381 146 I HN 0.354 nan 8.210 nan 0.000 0.571 147 D N 6.141 126.325 120.400 -0.360 0.000 2.352 147 D HA 0.027 4.594 4.640 -0.122 0.000 0.245 147 D C 0.377 176.541 176.300 -0.226 0.000 1.224 147 D CA 0.205 54.050 54.000 -0.259 0.000 0.879 147 D CB 0.357 41.071 40.800 -0.144 0.000 1.057 147 D HN 0.338 nan 8.370 nan 0.000 0.491 148 Y N 1.662 122.025 120.300 0.105 0.000 2.516 148 Y HA -0.006 4.470 4.550 -0.122 0.000 0.291 148 Y C 1.898 177.909 175.900 0.185 0.000 1.131 148 Y CA 0.503 58.711 58.100 0.180 0.000 1.281 148 Y CB 0.128 38.711 38.460 0.204 0.000 1.013 148 Y HN 0.628 nan 8.280 nan 0.000 0.554 149 H N -0.030 119.085 119.070 0.075 0.000 2.551 149 H HA 0.014 4.497 4.556 -0.122 0.000 0.266 149 H C 0.860 176.155 175.328 -0.055 0.000 0.977 149 H CA -0.047 56.013 56.048 0.019 0.000 1.163 149 H CB 0.312 30.082 29.762 0.014 0.000 1.381 149 H HN 0.113 nan 8.280 nan 0.000 0.581 150 K N 2.840 123.234 120.400 -0.010 0.000 2.368 150 K HA -0.006 4.241 4.320 -0.122 0.000 0.282 150 K C -0.019 176.441 176.600 -0.232 0.000 1.035 150 K CA -0.366 55.834 56.287 -0.145 0.000 0.973 150 K CB 0.613 32.965 32.500 -0.247 0.000 0.957 150 K HN 0.346 nan 8.250 nan 0.000 0.474 151 E N 4.543 124.629 120.200 -0.190 0.000 2.376 151 E HA 0.041 4.318 4.350 -0.122 0.000 0.266 151 E C -0.798 175.588 176.600 -0.356 0.000 1.009 151 E CA -0.057 56.220 56.400 -0.205 0.000 0.902 151 E CB 0.758 30.391 29.700 -0.112 0.000 0.972 151 E HN 0.415 nan 8.360 nan 0.000 0.439 152 R N 3.720 123.986 120.500 -0.391 0.000 2.625 152 R HA 0.266 4.532 4.340 -0.122 0.000 0.286 152 R C -2.583 173.605 176.300 -0.187 0.000 1.406 152 R CA -1.808 53.957 56.100 -0.557 0.000 1.052 152 R CB 1.565 31.169 30.300 -1.159 0.000 1.203 152 R HN 0.535 nan 8.270 nan 0.000 0.502 153 P HA 0.056 nan 4.420 nan 0.000 0.274 153 P C -0.096 177.271 177.300 0.113 0.000 1.237 153 P CA -0.559 62.568 63.100 0.044 0.000 0.793 153 P CB 0.649 32.382 31.700 0.055 0.000 0.977 154 V N 1.744 121.722 119.914 0.107 0.000 2.681 154 V HA 0.123 4.170 4.120 -0.122 0.000 0.306 154 V C 1.744 177.922 176.094 0.140 0.000 1.077 154 V CA 2.105 64.484 62.300 0.132 0.000 1.224 154 V CB -0.733 31.153 31.823 0.105 0.000 0.879 154 V HN 1.070 nan 8.190 nan 0.000 0.494 155 G N 3.718 112.618 108.800 0.166 0.000 2.176 155 G HA2 -0.327 3.560 3.960 -0.122 0.000 0.253 155 G HA3 -0.327 3.560 3.960 -0.122 0.000 0.253 155 G C 0.091 175.077 174.900 0.143 0.000 0.979 155 G CA 0.247 45.430 45.100 0.139 0.000 0.641 155 G HN 1.297 nan 8.290 nan 0.000 0.530 156 Y N 2.559 122.899 120.300 0.068 0.000 2.895 156 Y HA 0.373 4.849 4.550 -0.123 0.000 0.334 156 Y C 0.477 176.423 175.900 0.076 0.000 1.261 156 Y CA 0.148 58.271 58.100 0.037 0.000 1.560 156 Y CB 0.581 39.027 38.460 -0.024 0.000 1.253 156 Y HN 0.073 nan 8.280 nan 0.000 0.582 157 K N 8.274 128.251 120.400 -0.705 0.000 2.258 157 K HA 0.266 4.512 4.320 -0.122 0.000 0.284 157 K C -0.430 175.707 176.600 -0.772 0.000 1.051 157 K CA -0.295 55.675 56.287 -0.528 0.000 0.923 157 K CB 0.941 33.261 32.500 -0.301 0.000 1.046 157 K HN 0.737 nan 8.250 nan 0.000 0.474 158 I N 2.972 123.404 120.570 -0.229 0.000 2.598 158 I HA -0.090 4.007 4.170 -0.122 0.000 0.284 158 I C 1.344 177.470 176.117 0.015 0.000 1.140 158 I CA 0.170 61.505 61.300 0.058 0.000 1.420 158 I CB 0.238 38.380 38.000 0.236 0.000 1.387 158 I HN 0.594 nan 8.210 nan 0.000 0.553 159 T N 3.810 118.410 114.554 0.077 0.000 2.856 159 T HA 0.142 4.419 4.350 -0.122 0.000 0.306 159 T C -1.704 173.040 174.700 0.073 0.000 1.062 159 T CA -1.371 60.759 62.100 0.050 0.000 1.083 159 T CB 0.758 69.678 68.868 0.087 0.000 0.984 159 T HN 0.351 nan 8.240 nan 0.000 0.542 160 P HA -0.070 nan 4.420 nan 0.000 0.216 160 P C 1.453 178.763 177.300 0.016 0.000 1.150 160 P CA 1.021 64.105 63.100 -0.027 0.000 0.837 160 P CB 0.107 31.762 31.700 -0.074 0.000 0.786 161 E N -0.304 119.898 120.200 0.004 0.000 2.047 161 E HA -0.195 4.082 4.350 -0.122 0.000 0.191 161 E C 1.920 178.514 176.600 -0.012 0.000 0.987 161 E CA 0.996 57.352 56.400 -0.074 0.000 0.799 161 E CB -0.167 29.526 29.700 -0.011 0.000 0.752 161 E HN 0.272 nan 8.360 nan 0.000 0.449 162 E N -0.425 119.895 120.200 0.199 0.000 2.077 162 E HA -0.228 4.049 4.350 -0.122 0.000 0.193 162 E C 1.808 178.552 176.600 0.240 0.000 0.989 162 E CA 1.210 57.811 56.400 0.334 0.000 0.800 162 E CB -0.218 29.741 29.700 0.431 0.000 0.746 162 E HN 0.339 nan 8.360 nan 0.000 0.452 163 Y N 1.047 121.384 120.300 0.061 0.000 2.081 163 Y HA -0.331 4.146 4.550 -0.122 0.000 0.280 163 Y C 2.269 178.147 175.900 -0.036 0.000 1.163 163 Y CA 1.812 59.913 58.100 0.002 0.000 1.135 163 Y CB -0.308 38.142 38.460 -0.017 0.000 0.970 163 Y HN 0.038 nan 8.280 nan 0.000 0.498 164 A N -0.662 122.248 122.820 0.150 0.000 1.940 164 A HA -0.225 4.022 4.320 -0.122 0.000 0.219 164 A C 2.045 179.565 177.584 -0.107 0.000 1.176 164 A CA 1.810 53.831 52.037 -0.026 0.000 0.631 164 A CB -1.464 17.441 19.000 -0.158 0.000 0.814 164 A HN 0.727 nan 8.150 nan 0.000 0.446 165 Y N -0.357 119.940 120.300 -0.005 0.000 2.163 165 Y HA -0.169 4.307 4.550 -0.123 0.000 0.288 165 Y C 2.303 178.155 175.900 -0.081 0.000 1.136 165 Y CA 1.205 59.285 58.100 -0.035 0.000 1.147 165 Y CB -0.293 38.162 38.460 -0.010 0.000 0.987 165 Y HN 0.209 nan 8.280 nan 0.000 0.509 166 I N 0.233 120.830 120.570 0.045 0.000 2.179 166 I HA -0.336 3.761 4.170 -0.122 0.000 0.242 166 I C 2.494 178.513 176.117 -0.163 0.000 1.088 166 I CA 1.550 62.795 61.300 -0.091 0.000 1.357 166 I CB -0.371 37.516 38.000 -0.189 0.000 1.051 166 I HN 0.124 nan 8.210 nan 0.000 0.409 167 K N 1.050 121.311 120.400 -0.231 0.000 2.057 167 K HA -0.252 3.994 4.320 -0.122 0.000 0.207 167 K C 2.041 178.501 176.600 -0.234 0.000 1.049 167 K CA 1.813 57.927 56.287 -0.289 0.000 0.931 167 K CB -0.249 32.047 32.500 -0.340 0.000 0.714 167 K HN 0.352 nan 8.250 nan 0.000 0.440 168 N N 0.332 118.940 118.700 -0.153 0.000 2.043 168 N HA -0.190 4.476 4.740 -0.122 0.000 0.193 168 N C 1.184 176.621 175.510 -0.121 0.000 1.037 168 N CA 1.693 54.671 53.050 -0.120 0.000 0.851 168 N CB -0.070 38.394 38.487 -0.039 0.000 1.027 168 N HN 0.196 nan 8.380 nan 0.000 0.422 169 D N 1.298 121.647 120.400 -0.084 0.000 2.116 169 D HA -0.182 4.385 4.640 -0.122 0.000 0.193 169 D C 2.029 178.240 176.300 -0.149 0.000 0.998 169 D CA 1.387 55.329 54.000 -0.098 0.000 0.836 169 D CB -0.441 40.324 40.800 -0.058 0.000 0.951 169 D HN 0.621 nan 8.370 nan 0.000 0.449 170 I N -1.094 119.381 120.570 -0.158 0.000 2.546 170 I HA -0.168 3.929 4.170 -0.122 0.000 0.255 170 I C 2.331 178.329 176.117 -0.199 0.000 1.163 170 I CA 1.168 62.370 61.300 -0.164 0.000 1.457 170 I CB -0.379 37.538 38.000 -0.138 0.000 1.092 170 I HN -0.079 nan 8.210 nan 0.000 0.434 171 Q N 1.641 121.288 119.800 -0.255 0.000 2.083 171 Q HA -0.089 4.178 4.340 -0.122 0.000 0.198 171 Q C 2.334 178.160 176.000 -0.290 0.000 0.969 171 Q CA 1.518 57.105 55.803 -0.360 0.000 0.838 171 Q CB -0.026 28.453 28.738 -0.432 0.000 0.900 171 Q HN 0.627 nan 8.270 nan 0.000 0.436 172 I N 0.709 121.141 120.570 -0.229 0.000 2.118 172 I HA -0.319 3.777 4.170 -0.122 0.000 0.241 172 I C 2.045 178.001 176.117 -0.270 0.000 1.070 172 I CA 0.903 62.075 61.300 -0.213 0.000 1.327 172 I CB -0.287 37.604 38.000 -0.181 0.000 1.034 172 I HN 0.332 nan 8.210 nan 0.000 0.405 173 I N 0.876 121.277 120.570 -0.283 0.000 2.252 173 I HA -0.243 3.854 4.170 -0.122 0.000 0.245 173 I C 2.857 178.804 176.117 -0.283 0.000 1.102 173 I CA 1.631 62.739 61.300 -0.320 0.000 1.385 173 I CB -1.604 36.217 38.000 -0.298 0.000 1.064 173 I HN 0.194 nan 8.210 nan 0.000 0.414 174 A N 0.626 123.319 122.820 -0.211 0.000 1.883 174 A HA -0.230 4.017 4.320 -0.122 0.000 0.217 174 A C 2.273 179.779 177.584 -0.129 0.000 1.186 174 A CA 1.791 53.744 52.037 -0.140 0.000 0.624 174 A CB -0.653 18.304 19.000 -0.071 0.000 0.822 174 A HN 0.478 nan 8.150 nan 0.000 0.444 175 E N -0.471 119.652 120.200 -0.128 0.000 2.072 175 E HA -0.061 4.215 4.350 -0.122 0.000 0.191 175 E C 2.337 178.839 176.600 -0.164 0.000 0.985 175 E CA 0.913 57.270 56.400 -0.072 0.000 0.801 175 E CB -0.270 29.399 29.700 -0.052 0.000 0.750 175 E HN 0.620 nan 8.360 nan 0.000 0.452 176 A N 1.085 123.709 122.820 -0.327 0.000 1.898 176 A HA -0.136 4.110 4.320 -0.122 0.000 0.216 176 A C 2.182 179.488 177.584 -0.463 0.000 1.181 176 A CA 0.934 52.638 52.037 -0.555 0.000 0.620 176 A CB -0.617 17.798 19.000 -0.975 0.000 0.819 176 A HN 0.126 nan 8.150 nan 0.000 0.442 177 L N -1.122 119.784 121.223 -0.528 0.000 2.042 177 L HA -0.188 4.079 4.340 -0.122 0.000 0.210 177 L C 2.561 178.827 176.870 -1.007 0.000 1.076 177 L CA 1.215 55.548 54.840 -0.845 0.000 0.749 177 L CB -0.458 41.027 42.059 -0.957 0.000 0.893 177 L HN 0.449 nan 8.230 nan 0.000 0.432 178 L N -0.104 120.813 121.223 -0.511 0.000 2.093 178 L HA -0.175 4.092 4.340 -0.122 0.000 0.208 178 L C 2.286 179.113 176.870 -0.071 0.000 1.085 178 L CA 1.586 56.309 54.840 -0.195 0.000 0.755 178 L CB -0.298 41.743 42.059 -0.031 0.000 0.904 178 L HN 0.080 nan 8.230 nan 0.000 0.435 179 I N -0.846 119.689 120.570 -0.057 0.000 2.163 179 I HA -0.377 3.720 4.170 -0.122 0.000 0.243 179 I C 2.513 178.682 176.117 0.086 0.000 1.085 179 I CA 1.557 62.895 61.300 0.063 0.000 1.347 179 I CB -0.266 37.846 38.000 0.186 0.000 1.044 179 I HN 0.417 nan 8.210 nan 0.000 0.408 180 Q N -0.059 119.755 119.800 0.022 0.000 2.046 180 Q HA -0.158 4.109 4.340 -0.122 0.000 0.200 180 Q C 2.339 178.448 176.000 0.181 0.000 0.975 180 Q CA 1.591 57.446 55.803 0.086 0.000 0.836 180 Q CB -0.208 28.535 28.738 0.008 0.000 0.896 180 Q HN 0.506 nan 8.270 nan 0.000 0.428 181 F N 1.213 121.190 119.950 0.045 0.000 2.091 181 F HA -0.239 4.214 4.527 -0.123 0.000 0.299 181 F C 2.255 178.082 175.800 0.045 0.000 1.103 181 F CA 0.697 58.716 58.000 0.033 0.000 1.228 181 F CB -0.051 38.950 39.000 0.002 0.000 0.984 181 F HN 0.026 nan 8.300 nan 0.000 0.477 182 K N 0.110 120.650 120.400 0.233 0.000 2.365 182 K HA -0.131 4.116 4.320 -0.122 0.000 0.199 182 K C 1.601 178.274 176.600 0.121 0.000 1.045 182 K CA 0.710 57.084 56.287 0.145 0.000 0.962 182 K CB -0.186 32.376 32.500 0.104 0.000 0.759 182 K HN 0.445 nan 8.250 nan 0.000 0.469 183 Q N -0.554 119.331 119.800 0.141 0.000 2.451 183 Q HA 0.025 4.292 4.340 -0.122 0.000 0.206 183 Q C 0.801 176.889 176.000 0.146 0.000 0.947 183 Q CA 0.550 56.431 55.803 0.130 0.000 0.937 183 Q CB 0.638 29.464 28.738 0.146 0.000 1.025 183 Q HN 0.500 nan 8.270 nan 0.000 0.511 184 G N 1.027 109.924 108.800 0.162 0.000 2.157 184 G HA2 -0.251 3.636 3.960 -0.122 0.000 0.239 184 G HA3 -0.251 3.636 3.960 -0.122 0.000 0.239 184 G C 0.096 175.110 174.900 0.189 0.000 0.982 184 G CA -0.275 44.916 45.100 0.152 0.000 0.650 184 G HN 0.291 nan 8.290 nan 0.000 0.527 185 L N 1.887 123.254 121.223 0.239 0.000 2.422 185 L HA 0.366 4.633 4.340 -0.122 0.000 0.256 185 L C 0.789 177.848 176.870 0.316 0.000 1.202 185 L CA 0.084 55.079 54.840 0.260 0.000 1.119 185 L CB 0.292 42.510 42.059 0.265 0.000 1.383 185 L HN 0.305 nan 8.230 nan 0.000 0.411 186 D N -1.523 119.011 120.400 0.224 0.000 2.433 186 D HA 0.032 4.599 4.640 -0.122 0.000 0.211 186 D C 0.810 177.150 176.300 0.067 0.000 1.114 186 D CA -0.300 53.779 54.000 0.132 0.000 0.837 186 D CB 0.314 41.079 40.800 -0.059 0.000 0.984 186 D HN 0.073 nan 8.370 nan 0.000 0.505 187 R N 0.684 121.248 120.500 0.106 0.000 2.649 187 R HA 0.280 4.546 4.340 -0.122 0.000 0.270 187 R C 1.567 177.913 176.300 0.077 0.000 1.105 187 R CA -0.232 55.904 56.100 0.061 0.000 1.193 187 R CB 0.378 30.720 30.300 0.071 0.000 1.120 187 R HN 0.248 nan 8.270 nan 0.000 0.561 188 M N -1.038 118.572 119.600 0.017 0.000 2.476 188 M HA -0.009 4.398 4.480 -0.122 0.000 0.262 188 M C 0.166 176.560 176.300 0.158 0.000 1.079 188 M CA 1.069 56.375 55.300 0.011 0.000 1.104 188 M CB 0.135 32.684 32.600 -0.086 0.000 1.409 188 M HN 0.525 nan 8.290 nan 0.000 0.467 189 T N -4.015 110.628 114.554 0.148 0.000 2.896 189 T HA 0.768 5.045 4.350 -0.122 0.000 0.297 189 T C 0.740 175.513 174.700 0.121 0.000 1.108 189 T CA -0.484 61.712 62.100 0.161 0.000 1.004 189 T CB 1.663 70.648 68.868 0.195 0.000 1.159 189 T HN 0.115 nan 8.240 nan 0.000 0.499 190 A N 1.584 124.463 122.820 0.099 0.000 1.873 190 A HA 0.114 4.360 4.320 -0.122 0.000 0.218 190 A C 2.406 180.021 177.584 0.051 0.000 1.193 190 A CA 2.457 54.532 52.037 0.064 0.000 0.629 190 A CB -1.769 17.249 19.000 0.030 0.000 0.826 190 A HN 1.342 nan 8.150 nan 0.000 0.447 191 G N -1.192 107.641 108.800 0.055 0.000 2.440 191 G HA2 -0.234 3.653 3.960 -0.122 0.000 0.218 191 G HA3 -0.234 3.653 3.960 -0.122 0.000 0.218 191 G C 1.938 176.866 174.900 0.046 0.000 1.154 191 G CA 1.602 46.728 45.100 0.044 0.000 0.767 191 G HN 0.585 nan 8.290 nan 0.000 0.552 192 S N 0.069 115.802 115.700 0.055 0.000 2.368 192 S HA -0.103 4.294 4.470 -0.122 0.000 0.224 192 S C 2.048 176.692 174.600 0.073 0.000 1.029 192 S CA 1.592 59.819 58.200 0.046 0.000 0.988 192 S CB -0.347 62.881 63.200 0.046 0.000 0.838 192 S HN 0.352 nan 8.310 nan 0.000 0.462 193 D N 0.548 121.009 120.400 0.102 0.000 2.144 193 D HA -0.055 4.511 4.640 -0.122 0.000 0.199 193 D C 2.154 178.572 176.300 0.198 0.000 0.984 193 D CA 0.995 55.085 54.000 0.149 0.000 0.834 193 D CB -0.520 40.378 40.800 0.163 0.000 0.955 193 D HN 0.406 nan 8.370 nan 0.000 0.465 194 S N 0.141 115.936 115.700 0.158 0.000 2.343 194 S HA -0.151 4.245 4.470 -0.122 0.000 0.219 194 S C 1.907 176.635 174.600 0.213 0.000 1.033 194 S CA 0.724 59.062 58.200 0.230 0.000 1.014 194 S CB -0.325 62.949 63.200 0.124 0.000 0.915 194 S HN 0.140 nan 8.310 nan 0.000 0.435 195 L N 2.069 123.353 121.223 0.102 0.000 2.046 195 L HA 0.016 4.283 4.340 -0.122 0.000 0.208 195 L C 2.332 179.261 176.870 0.099 0.000 1.077 195 L CA 2.162 57.043 54.840 0.068 0.000 0.747 195 L CB -0.798 41.233 42.059 -0.046 0.000 0.896 195 L HN 0.311 nan 8.230 nan 0.000 0.432 196 K N -0.893 119.558 120.400 0.085 0.000 2.032 196 K HA -0.152 4.095 4.320 -0.122 0.000 0.209 196 K C 2.010 178.711 176.600 0.167 0.000 1.048 196 K CA 1.504 57.837 56.287 0.078 0.000 0.927 196 K CB -0.701 31.845 32.500 0.076 0.000 0.712 196 K HN 0.471 nan 8.250 nan 0.000 0.441 197 G N 0.660 109.636 108.800 0.293 0.000 2.440 197 G HA2 -0.298 3.589 3.960 -0.122 0.000 0.218 197 G HA3 -0.298 3.589 3.960 -0.122 0.000 0.218 197 G C 1.332 176.534 174.900 0.503 0.000 1.154 197 G CA 0.837 46.198 45.100 0.435 0.000 0.767 197 G HN 0.431 nan 8.290 nan 0.000 0.552 198 F N 1.569 121.703 119.950 0.306 0.000 2.134 198 F HA 0.060 4.513 4.527 -0.123 0.000 0.299 198 F C 2.613 178.550 175.800 0.228 0.000 1.097 198 F CA 1.674 59.797 58.000 0.205 0.000 1.264 198 F CB -0.122 38.830 39.000 -0.080 0.000 1.001 198 F HN 0.051 nan 8.300 nan 0.000 0.479 199 K N -0.037 120.375 120.400 0.021 0.000 2.097 199 K HA -0.159 4.087 4.320 -0.122 0.000 0.205 199 K C 1.716 178.277 176.600 -0.064 0.000 1.050 199 K CA 1.434 57.657 56.287 -0.106 0.000 0.938 199 K CB -0.327 32.079 32.500 -0.157 0.000 0.718 199 K HN 0.251 nan 8.250 nan 0.000 0.442 200 D N 1.083 121.495 120.400 0.021 0.000 2.123 200 D HA -0.139 4.428 4.640 -0.122 0.000 0.196 200 D C 1.873 178.187 176.300 0.022 0.000 0.992 200 D CA 1.069 55.093 54.000 0.040 0.000 0.833 200 D CB -0.133 40.725 40.800 0.097 0.000 0.954 200 D HN 0.184 nan 8.370 nan 0.000 0.455 201 I N 0.920 121.509 120.570 0.033 0.000 2.163 201 I HA -0.194 3.903 4.170 -0.122 0.000 0.240 201 I C 2.418 178.495 176.117 -0.067 0.000 1.081 201 I CA 0.911 62.225 61.300 0.024 0.000 1.353 201 I CB -0.233 37.848 38.000 0.134 0.000 1.054 201 I HN 0.013 nan 8.210 nan 0.000 0.407 202 I N -1.123 119.324 120.570 -0.206 0.000 3.419 202 I HA 0.156 4.253 4.170 -0.122 0.000 0.286 202 I C 0.484 176.540 176.117 -0.102 0.000 1.268 202 I CA 0.295 61.479 61.300 -0.193 0.000 1.414 202 I CB -0.372 37.428 38.000 -0.333 0.000 1.074 202 I HN 0.409 nan 8.210 nan 0.000 0.457 203 T N -2.902 111.608 114.554 -0.073 0.000 0.541 203 T HA -0.193 4.084 4.350 -0.122 0.000 0.774 203 T C 0.431 175.141 174.700 0.017 0.000 0.992 203 T CA 0.305 62.390 62.100 -0.025 0.000 4.077 203 T CB -1.613 67.243 68.868 -0.020 0.000 2.303 203 T HN 0.334 nan 8.240 nan 0.000 0.398 204 T N 1.491 116.057 114.554 0.020 0.000 2.821 204 T HA -0.044 4.233 4.350 -0.122 0.000 0.267 204 T C 1.986 176.744 174.700 0.096 0.000 1.046 204 T CA 1.667 63.797 62.100 0.050 0.000 1.139 204 T CB -0.284 68.586 68.868 0.003 0.000 0.871 204 T HN 0.785 nan 8.240 nan 0.000 0.454 205 K N 0.875 121.304 120.400 0.050 0.000 2.063 205 K HA -0.170 4.077 4.320 -0.122 0.000 0.208 205 K C 2.310 178.931 176.600 0.034 0.000 1.048 205 K CA 1.449 57.759 56.287 0.038 0.000 0.928 205 K CB -0.038 32.468 32.500 0.011 0.000 0.713 205 K HN 0.015 nan 8.250 nan 0.000 0.442 206 K N 0.186 120.596 120.400 0.016 0.000 2.062 206 K HA -0.101 4.145 4.320 -0.122 0.000 0.205 206 K C 1.791 178.379 176.600 -0.021 0.000 1.051 206 K CA 1.238 57.501 56.287 -0.040 0.000 0.941 206 K CB -0.469 31.983 32.500 -0.080 0.000 0.719 206 K HN 0.165 nan 8.250 nan 0.000 0.440 207 F N 1.525 121.456 119.950 -0.032 0.000 2.091 207 F HA -0.262 4.192 4.527 -0.122 0.000 0.299 207 F C 1.712 177.563 175.800 0.085 0.000 1.103 207 F CA 1.880 59.943 58.000 0.105 0.000 1.228 207 F CB 0.003 39.094 39.000 0.151 0.000 0.984 207 F HN -0.024 nan 8.300 nan 0.000 0.477 208 K N -0.014 120.567 120.400 0.301 0.000 2.103 208 K HA -0.239 4.008 4.320 -0.122 0.000 0.207 208 K C 2.203 178.834 176.600 0.051 0.000 1.048 208 K CA 1.668 58.072 56.287 0.195 0.000 0.930 208 K CB -0.252 32.336 32.500 0.147 0.000 0.716 208 K HN 0.255 nan 8.250 nan 0.000 0.444 209 K N 0.829 121.217 120.400 -0.020 0.000 2.031 209 K HA -0.085 4.162 4.320 -0.122 0.000 0.205 209 K C 1.918 178.423 176.600 -0.159 0.000 1.049 209 K CA 1.090 57.337 56.287 -0.067 0.000 0.939 209 K CB 0.194 32.648 32.500 -0.077 0.000 0.717 209 K HN -0.063 nan 8.250 nan 0.000 0.438 210 V N 0.537 120.236 119.914 -0.358 0.000 2.591 210 V HA -0.064 3.983 4.120 -0.122 0.000 0.249 210 V C 0.668 176.211 176.094 -0.918 0.000 1.053 210 V CA 1.080 62.981 62.300 -0.665 0.000 1.068 210 V CB -0.199 30.993 31.823 -1.052 0.000 0.689 210 V HN 0.155 nan 8.190 nan 0.000 0.462 211 F N 1.940 121.612 119.950 -0.464 0.000 2.449 211 F HA 0.412 4.866 4.527 -0.122 0.000 0.329 211 F C -2.281 173.387 175.800 -0.220 0.000 1.245 211 F CA -2.288 55.297 58.000 -0.691 0.000 1.193 211 F CB 0.673 39.112 39.000 -0.934 0.000 1.425 211 F HN 0.067 nan 8.300 nan 0.000 0.544 212 P HA 0.052 nan 4.420 nan 0.000 0.272 212 P C -0.150 177.323 177.300 0.289 0.000 1.223 212 P CA -0.150 63.061 63.100 0.185 0.000 0.784 212 P CB 0.933 32.727 31.700 0.158 0.000 0.923 213 T N 3.276 117.960 114.554 0.216 0.000 2.751 213 T HA 0.213 4.490 4.350 -0.122 0.000 0.290 213 T C 0.611 175.406 174.700 0.157 0.000 0.919 213 T CA -0.115 62.098 62.100 0.189 0.000 1.136 213 T CB -0.450 68.499 68.868 0.134 0.000 0.875 213 T HN 0.169 nan 8.240 nan 0.000 0.532 214 L N 3.053 124.370 121.223 0.157 0.000 2.436 214 L HA 0.289 4.555 4.340 -0.122 0.000 0.265 214 L C 1.376 178.278 176.870 0.054 0.000 1.168 214 L CA -0.834 54.068 54.840 0.104 0.000 0.815 214 L CB 0.475 42.584 42.059 0.083 0.000 1.109 214 L HN 0.716 nan 8.230 nan 0.000 0.462 215 S N 1.523 117.244 115.700 0.035 0.000 2.566 215 S HA 0.046 4.443 4.470 -0.122 0.000 0.280 215 S C 1.150 175.743 174.600 -0.012 0.000 1.343 215 S CA -0.508 57.700 58.200 0.013 0.000 1.036 215 S CB 0.609 63.814 63.200 0.007 0.000 0.866 215 S HN 0.574 nan 8.310 nan 0.000 0.526 216 L N 2.270 123.482 121.223 -0.018 0.000 2.042 216 L HA -0.034 4.233 4.340 -0.122 0.000 0.210 216 L C 2.858 179.686 176.870 -0.070 0.000 1.076 216 L CA 1.603 56.419 54.840 -0.040 0.000 0.749 216 L CB -1.320 40.721 42.059 -0.030 0.000 0.893 216 L HN 1.015 nan 8.230 nan 0.000 0.432 217 G N -0.229 108.538 108.800 -0.056 0.000 2.418 217 G HA2 -0.272 3.614 3.960 -0.122 0.000 0.217 217 G HA3 -0.272 3.614 3.960 -0.122 0.000 0.217 217 G C 1.544 176.379 174.900 -0.108 0.000 1.158 217 G CA 0.583 45.640 45.100 -0.072 0.000 0.771 217 G HN 0.175 nan 8.290 nan 0.000 0.545 218 L N 0.662 121.838 121.223 -0.078 0.000 2.072 218 L HA 0.097 4.363 4.340 -0.122 0.000 0.205 218 L C 2.322 179.117 176.870 -0.124 0.000 1.079 218 L CA 2.118 56.910 54.840 -0.080 0.000 0.752 218 L CB -0.516 41.528 42.059 -0.025 0.000 0.906 218 L HN 0.283 nan 8.230 nan 0.000 0.436 219 D N -0.725 119.609 120.400 -0.111 0.000 2.123 219 D HA -0.281 4.285 4.640 -0.122 0.000 0.196 219 D C 2.263 178.416 176.300 -0.245 0.000 0.992 219 D CA 1.440 55.357 54.000 -0.139 0.000 0.833 219 D CB -0.003 40.738 40.800 -0.099 0.000 0.954 219 D HN 0.205 nan 8.370 nan 0.000 0.455 220 K N 0.192 120.411 120.400 -0.302 0.000 2.097 220 K HA -0.205 4.041 4.320 -0.122 0.000 0.206 220 K C 2.110 178.120 176.600 -0.984 0.000 1.049 220 K CA 1.313 57.300 56.287 -0.500 0.000 0.933 220 K CB -0.085 32.184 32.500 -0.386 0.000 0.717 220 K HN 0.212 nan 8.250 nan 0.000 0.442 221 E N 0.021 119.744 120.200 -0.795 0.000 2.051 221 E HA -0.161 4.115 4.350 -0.122 0.000 0.192 221 E C 1.879 178.057 176.600 -0.703 0.000 0.991 221 E CA 1.285 57.121 56.400 -0.940 0.000 0.799 221 E CB 0.126 29.547 29.700 -0.464 0.000 0.748 221 E HN 0.105 nan 8.360 nan 0.000 0.449 222 V N 1.094 120.804 119.914 -0.339 0.000 2.332 222 V HA -0.274 3.773 4.120 -0.122 0.000 0.248 222 V C 2.549 178.545 176.094 -0.163 0.000 1.055 222 V CA 2.193 64.416 62.300 -0.128 0.000 1.038 222 V CB -0.558 31.232 31.823 -0.054 0.000 0.651 222 V HN 0.266 nan 8.190 nan 0.000 0.450 223 R N -1.430 118.907 120.500 -0.272 0.000 2.189 223 R HA -0.113 4.154 4.340 -0.122 0.000 0.218 223 R C 2.268 178.534 176.300 -0.058 0.000 1.074 223 R CA 1.068 57.091 56.100 -0.128 0.000 0.991 223 R CB -0.288 29.923 30.300 -0.148 0.000 0.883 223 R HN 0.647 nan 8.270 nan 0.000 0.457 224 Y N -0.651 119.520 120.300 -0.214 0.000 2.241 224 Y HA -0.243 4.234 4.550 -0.122 0.000 0.286 224 Y C 2.181 178.064 175.900 -0.027 0.000 1.166 224 Y CA 0.527 58.481 58.100 -0.243 0.000 1.203 224 Y CB -0.009 37.984 38.460 -0.779 0.000 0.977 224 Y HN 0.217 nan 8.280 nan 0.000 0.529 225 A N -1.399 121.518 122.820 0.162 0.000 2.251 225 A HA -0.035 4.212 4.320 -0.122 0.000 0.209 225 A C -0.077 177.574 177.584 0.112 0.000 1.187 225 A CA -0.124 52.004 52.037 0.150 0.000 0.823 225 A CB -0.599 18.475 19.000 0.124 0.000 0.846 225 A HN 0.388 nan 8.150 nan 0.000 0.486 226 Y N 1.696 121.985 120.300 -0.017 0.000 2.404 226 Y HA 0.574 5.050 4.550 -0.122 0.000 0.344 226 Y C 0.282 176.194 175.900 0.021 0.000 0.995 226 Y CA -1.188 56.902 58.100 -0.016 0.000 1.201 226 Y CB 0.007 38.461 38.460 -0.011 0.000 1.151 226 Y HN 0.245 nan 8.280 nan 0.000 0.517 227 R N 2.789 123.186 120.500 -0.171 0.000 2.905 227 R HA 0.720 4.987 4.340 -0.122 0.000 0.260 227 R C -0.107 176.070 176.300 -0.205 0.000 1.086 227 R CA -0.688 55.285 56.100 -0.211 0.000 0.978 227 R CB 1.569 31.834 30.300 -0.058 0.000 1.215 227 R HN 0.794 nan 8.270 nan 0.000 0.480 228 G N -0.612 108.140 108.800 -0.079 0.000 3.194 228 G HA2 0.469 4.356 3.960 -0.122 0.000 0.160 228 G HA3 0.469 4.356 3.960 -0.122 0.000 0.160 228 G C -0.496 174.500 174.900 0.160 0.000 1.267 228 G CA -0.504 44.629 45.100 0.056 0.000 0.962 228 G HN 0.545 nan 8.290 nan 0.000 0.612 229 G N -0.901 108.027 108.800 0.214 0.000 2.467 229 G HA2 0.411 4.298 3.960 -0.122 0.000 0.257 229 G HA3 0.411 4.298 3.960 -0.122 0.000 0.257 229 G C -1.041 174.025 174.900 0.276 0.000 1.227 229 G CA -0.448 44.809 45.100 0.261 0.000 0.835 229 G HN 0.353 nan 8.290 nan 0.000 0.556 230 F N 2.224 122.254 119.950 0.134 0.000 2.434 230 F HA 0.441 4.895 4.527 -0.122 0.000 0.358 230 F C 0.247 176.095 175.800 0.079 0.000 1.136 230 F CA -0.473 57.584 58.000 0.094 0.000 1.157 230 F CB 0.649 39.629 39.000 -0.033 0.000 1.167 230 F HN 0.213 nan 8.300 nan 0.000 0.539 231 T N 6.444 120.829 114.554 -0.282 0.000 2.833 231 T HA 0.293 4.570 4.350 -0.122 0.000 0.297 231 T C -1.751 172.756 174.700 -0.322 0.000 1.015 231 T CA -0.349 61.588 62.100 -0.271 0.000 0.963 231 T CB 0.305 69.177 68.868 0.005 0.000 0.955 231 T HN 0.634 nan 8.240 nan 0.000 0.449 232 W N 5.166 125.970 121.300 -0.827 0.000 3.439 232 W HA 0.646 5.232 4.660 -0.122 0.000 0.323 232 W C -2.621 173.700 176.519 -0.329 0.000 1.174 232 W CA -1.103 55.869 57.345 -0.622 0.000 1.224 232 W CB 1.050 29.792 29.460 -1.197 0.000 1.348 232 W HN 0.480 nan 8.180 nan 0.000 0.498 233 L N 6.748 127.537 121.223 -0.723 0.000 2.313 233 L HA 0.477 4.744 4.340 -0.122 0.000 0.283 233 L C -0.247 175.883 176.870 -1.233 0.000 1.013 233 L CA -0.453 53.995 54.840 -0.653 0.000 0.816 233 L CB 1.046 43.027 42.059 -0.129 0.000 1.236 233 L HN 0.518 nan 8.230 nan 0.000 0.419 234 N N 3.080 121.025 118.700 -1.257 0.000 2.440 234 N HA -0.056 4.610 4.740 -0.122 0.000 0.265 234 N C 0.557 175.903 175.510 -0.273 0.000 1.239 234 N CA 0.259 52.838 53.050 -0.786 0.000 0.909 234 N CB 0.662 38.968 38.487 -0.302 0.000 1.066 234 N HN 0.622 nan 8.380 nan 0.000 0.474 235 D N 2.775 123.094 120.400 -0.134 0.000 2.172 235 D HA -0.206 4.360 4.640 -0.122 0.000 0.196 235 D C 1.544 177.792 176.300 -0.086 0.000 0.999 235 D CA 1.065 55.035 54.000 -0.050 0.000 0.856 235 D CB 0.080 40.900 40.800 0.032 0.000 0.934 235 D HN 0.612 nan 8.370 nan 0.000 0.453 236 R N -0.909 119.497 120.500 -0.157 0.000 2.159 236 R HA -0.126 4.141 4.340 -0.122 0.000 0.237 236 R C 1.208 177.192 176.300 -0.527 0.000 1.131 236 R CA 1.057 56.941 56.100 -0.360 0.000 0.982 236 R CB -0.074 29.916 30.300 -0.517 0.000 0.868 236 R HN 0.171 nan 8.270 nan 0.000 0.453 237 F N -0.277 119.615 119.950 -0.097 0.000 2.682 237 F HA 0.269 4.722 4.527 -0.122 0.000 0.308 237 F C 0.436 176.206 175.800 -0.050 0.000 1.093 237 F CA -0.445 57.509 58.000 -0.076 0.000 1.244 237 F CB 0.244 39.160 39.000 -0.141 0.000 1.052 237 F HN -0.235 nan 8.300 nan 0.000 0.573 238 K N 2.695 123.137 120.400 0.069 0.000 2.511 238 K HA -0.090 4.156 4.320 -0.122 0.000 0.280 238 K C 0.832 177.475 176.600 0.071 0.000 1.008 238 K CA 0.618 56.935 56.287 0.051 0.000 1.050 238 K CB 0.098 32.601 32.500 0.006 0.000 0.889 238 K HN 0.488 nan 8.250 nan 0.000 0.484 239 E N 0.517 120.766 120.200 0.083 0.000 2.450 239 E HA -0.308 3.969 4.350 -0.122 0.000 0.244 239 E C -1.115 175.540 176.600 0.092 0.000 1.226 239 E CA 1.021 57.462 56.400 0.068 0.000 0.720 239 E CB -1.039 28.674 29.700 0.022 0.000 1.254 239 E HN 0.320 nan 8.360 nan 0.000 0.399 240 K N 1.002 121.486 120.400 0.140 0.000 2.156 240 K HA 0.310 4.557 4.320 -0.122 0.000 0.254 240 K C -0.452 176.269 176.600 0.202 0.000 0.950 240 K CA -0.649 55.730 56.287 0.154 0.000 0.849 240 K CB 1.546 34.145 32.500 0.165 0.000 1.100 240 K HN 0.275 nan 8.250 nan 0.000 0.434 241 E N 3.204 123.518 120.200 0.190 0.000 2.180 241 E HA 0.149 4.425 4.350 -0.122 0.000 0.283 241 E C -0.735 176.001 176.600 0.227 0.000 1.061 241 E CA -0.188 56.349 56.400 0.229 0.000 0.861 241 E CB 0.419 30.238 29.700 0.199 0.000 1.056 241 E HN 0.392 nan 8.360 nan 0.000 0.407 242 I N 3.727 124.456 120.570 0.264 0.000 2.488 242 I HA 0.321 4.418 4.170 -0.122 0.000 0.299 242 I C 1.112 177.379 176.117 0.250 0.000 0.984 242 I CA -0.554 60.911 61.300 0.274 0.000 1.250 242 I CB 1.730 39.911 38.000 0.301 0.000 1.389 242 I HN 0.661 nan 8.210 nan 0.000 0.488 243 G N 3.677 112.615 108.800 0.229 0.000 2.928 243 G HA2 0.207 4.094 3.960 -0.122 0.000 0.163 243 G HA3 0.207 4.094 3.960 -0.122 0.000 0.163 243 G C -0.173 174.881 174.900 0.257 0.000 1.573 243 G CA -0.412 44.801 45.100 0.189 0.000 1.084 243 G HN 0.627 nan 8.290 nan 0.000 0.569 244 E N -0.343 119.947 120.200 0.151 0.000 2.415 244 E HA 0.438 4.715 4.350 -0.122 0.000 0.262 244 E C 0.263 176.785 176.600 -0.131 0.000 1.038 244 E CA 0.650 57.088 56.400 0.063 0.000 0.921 244 E CB 0.840 30.571 29.700 0.052 0.000 0.950 244 E HN 0.621 nan 8.360 nan 0.000 0.438 245 G N 0.962 109.361 108.800 -0.668 0.000 2.488 245 G HA2 0.529 4.416 3.960 -0.122 0.000 0.301 245 G HA3 0.529 4.416 3.960 -0.122 0.000 0.301 245 G C -1.363 172.785 174.900 -1.254 0.000 1.339 245 G CA -0.839 43.661 45.100 -0.999 0.000 0.803 245 G HN 0.429 nan 8.290 nan 0.000 0.482 246 M N -1.111 118.051 119.600 -0.730 0.000 2.622 246 M HA 0.792 5.198 4.480 -0.122 0.000 0.276 246 M C -1.428 174.768 176.300 -0.174 0.000 1.265 246 M CA -1.105 53.959 55.300 -0.392 0.000 0.850 246 M CB 2.285 34.713 32.600 -0.286 0.000 1.720 246 M HN 0.378 nan 8.290 nan 0.000 0.465 247 V N 1.390 121.183 119.914 -0.202 0.000 2.588 247 V HA 0.653 4.700 4.120 -0.122 0.000 0.304 247 V C -1.431 174.511 176.094 -0.254 0.000 1.042 247 V CA -0.396 61.786 62.300 -0.195 0.000 0.877 247 V CB 1.902 33.561 31.823 -0.273 0.000 0.996 247 V HN 0.716 nan 8.190 nan 0.000 0.425 248 F N 2.163 122.195 119.950 0.137 0.000 2.508 248 F HA 0.620 5.074 4.527 -0.122 0.000 0.325 248 F C 0.034 176.103 175.800 0.448 0.000 1.090 248 F CA -0.453 57.724 58.000 0.294 0.000 0.945 248 F CB 1.933 41.072 39.000 0.232 0.000 1.156 248 F HN 0.444 nan 8.300 nan 0.000 0.463 249 D N 2.197 122.939 120.400 0.571 0.000 2.863 249 D HA 0.302 4.868 4.640 -0.122 0.000 0.245 249 D C -1.152 175.230 176.300 0.137 0.000 1.211 249 D CA -0.265 53.938 54.000 0.338 0.000 0.888 249 D CB 2.622 43.545 40.800 0.205 0.000 1.483 249 D HN 0.216 nan 8.370 nan 0.000 0.533 250 V N 3.860 123.647 119.914 -0.211 0.000 2.599 250 V HA 0.010 4.056 4.120 -0.122 0.000 0.300 250 V C 0.713 176.725 176.094 -0.135 0.000 1.034 250 V CA -0.324 61.721 62.300 -0.425 0.000 1.115 250 V CB 0.391 31.812 31.823 -0.670 0.000 0.934 250 V HN 0.464 nan 8.190 nan 0.000 0.485 251 N N 3.520 122.174 118.700 -0.076 0.000 2.416 251 N HA 0.057 4.724 4.740 -0.122 0.000 0.265 251 N C 0.459 175.952 175.510 -0.027 0.000 1.195 251 N CA 0.220 53.260 53.050 -0.016 0.000 0.943 251 N CB 0.684 39.182 38.487 0.019 0.000 1.115 251 N HN 0.812 nan 8.380 nan 0.000 0.481 252 S N 0.904 116.596 115.700 -0.013 0.000 3.436 252 S HA -0.178 4.219 4.470 -0.122 0.000 0.393 252 S C 1.164 175.771 174.600 0.012 0.000 0.914 252 S CA -0.020 58.183 58.200 0.004 0.000 1.317 252 S CB -0.957 62.258 63.200 0.025 0.000 0.920 252 S HN 0.576 nan 8.310 nan 0.000 0.564 253 L N 1.871 123.098 121.223 0.007 0.000 1.994 253 L HA -0.053 4.214 4.340 -0.122 0.000 0.208 253 L C 1.841 178.822 176.870 0.186 0.000 1.071 253 L CA 1.934 56.808 54.840 0.057 0.000 0.745 253 L CB -0.569 41.538 42.059 0.080 0.000 0.892 253 L HN 0.739 nan 8.230 nan 0.000 0.431 254 Y N -0.390 119.862 120.300 -0.079 0.000 2.163 254 Y HA -0.156 4.321 4.550 -0.122 0.000 0.288 254 Y C -0.102 175.743 175.900 -0.091 0.000 1.136 254 Y CA 0.769 58.790 58.100 -0.132 0.000 1.147 254 Y CB -1.591 36.701 38.460 -0.280 0.000 0.987 254 Y HN 0.295 nan 8.280 nan 0.000 0.509 255 P HA -0.195 nan 4.420 nan 0.000 0.218 255 P C 1.213 178.583 177.300 0.118 0.000 1.148 255 P CA 2.034 65.190 63.100 0.092 0.000 0.822 255 P CB -0.114 31.657 31.700 0.117 0.000 0.784 256 A N -0.482 122.390 122.820 0.087 0.000 1.930 256 A HA -0.217 4.030 4.320 -0.122 0.000 0.217 256 A C 2.213 179.853 177.584 0.094 0.000 1.175 256 A CA 1.367 53.453 52.037 0.081 0.000 0.627 256 A CB -1.071 17.942 19.000 0.023 0.000 0.815 256 A HN 0.089 nan 8.150 nan 0.000 0.443 257 Q N -0.408 119.422 119.800 0.051 0.000 2.046 257 Q HA -0.093 4.174 4.340 -0.122 0.000 0.200 257 Q C 2.136 178.147 176.000 0.018 0.000 0.975 257 Q CA 1.634 57.439 55.803 0.004 0.000 0.836 257 Q CB -0.608 28.137 28.738 0.011 0.000 0.896 257 Q HN 0.773 nan 8.270 nan 0.000 0.428 258 M N -0.857 118.762 119.600 0.032 0.000 2.202 258 M HA -0.209 4.198 4.480 -0.122 0.000 0.262 258 M C 1.934 178.378 176.300 0.240 0.000 1.063 258 M CA 1.471 56.804 55.300 0.054 0.000 1.097 258 M CB -0.386 32.061 32.600 -0.255 0.000 1.382 258 M HN 0.142 nan 8.290 nan 0.000 0.413 259 Y N 0.026 120.384 120.300 0.097 0.000 2.314 259 Y HA -0.181 4.296 4.550 -0.122 0.000 0.293 259 Y C 2.450 178.392 175.900 0.070 0.000 1.129 259 Y CA 1.636 59.811 58.100 0.126 0.000 1.201 259 Y CB 0.329 38.852 38.460 0.105 0.000 0.999 259 Y HN 0.308 nan 8.280 nan 0.000 0.541 260 S N -1.860 113.917 115.700 0.128 0.000 2.679 260 S HA 0.346 4.743 4.470 -0.122 0.000 0.258 260 S C 0.170 174.687 174.600 -0.139 0.000 1.068 260 S CA -0.678 57.535 58.200 0.021 0.000 1.115 260 S CB 0.258 63.521 63.200 0.106 0.000 1.078 260 S HN -0.049 nan 8.310 nan 0.000 0.603 261 R N 1.197 121.556 120.500 -0.235 0.000 2.500 261 R HA 0.445 4.712 4.340 -0.122 0.000 0.277 261 R C -0.629 175.486 176.300 -0.308 0.000 1.026 261 R CA -0.935 54.829 56.100 -0.561 0.000 1.058 261 R CB 0.599 30.255 30.300 -1.074 0.000 1.078 261 R HN 0.334 nan 8.270 nan 0.000 0.509 262 L N 2.971 124.028 121.223 -0.275 0.000 2.500 262 L HA 0.170 4.436 4.340 -0.122 0.000 0.272 262 L C -0.756 176.214 176.870 0.166 0.000 1.149 262 L CA 0.790 55.647 54.840 0.029 0.000 0.897 262 L CB -0.144 41.999 42.059 0.140 0.000 1.178 262 L HN 0.371 nan 8.230 nan 0.000 0.473 263 L N 7.263 128.549 121.223 0.105 0.000 2.354 263 L HA 0.658 4.924 4.340 -0.122 0.000 0.264 263 L C -2.253 174.651 176.870 0.056 0.000 1.008 263 L CA -1.946 52.958 54.840 0.105 0.000 0.819 263 L CB 2.352 44.529 42.059 0.197 0.000 1.339 263 L HN 0.471 nan 8.230 nan 0.000 0.420 264 P HA 0.240 nan 4.420 nan 0.000 0.277 264 P C -1.798 175.699 177.300 0.329 0.000 1.240 264 P CA -0.049 63.034 63.100 -0.029 0.000 0.798 264 P CB 0.945 32.386 31.700 -0.431 0.000 0.979 265 Y N -1.890 118.509 120.300 0.165 0.000 2.670 265 Y HA 0.659 5.136 4.550 -0.122 0.000 0.334 265 Y C 0.232 176.197 175.900 0.109 0.000 1.185 265 Y CA -0.560 57.535 58.100 -0.008 0.000 1.053 265 Y CB 0.439 38.713 38.460 -0.310 0.000 1.298 265 Y HN 0.906 nan 8.280 nan 0.000 0.459 266 G N 1.166 109.999 108.800 0.056 0.000 2.750 266 G HA2 -0.153 3.734 3.960 -0.122 0.000 0.228 266 G HA3 -0.153 3.734 3.960 -0.122 0.000 0.228 266 G C -0.986 174.079 174.900 0.275 0.000 1.367 266 G CA 0.058 45.214 45.100 0.093 0.000 0.871 266 G HN 1.042 nan 8.290 nan 0.000 0.560 267 E N 1.536 121.848 120.200 0.187 0.000 2.289 267 E HA 0.557 4.833 4.350 -0.122 0.000 0.278 267 E C -1.435 175.241 176.600 0.126 0.000 1.032 267 E CA -1.277 55.234 56.400 0.185 0.000 0.854 267 E CB 0.840 30.612 29.700 0.121 0.000 1.046 267 E HN 0.454 nan 8.360 nan 0.000 0.409 268 P HA 0.196 nan 4.420 nan 0.000 0.276 268 P C -0.552 176.641 177.300 -0.178 0.000 1.244 268 P CA -0.102 62.799 63.100 -0.332 0.000 0.801 268 P CB 0.775 32.031 31.700 -0.740 0.000 1.006 269 I N 1.078 121.517 120.570 -0.218 0.000 2.354 269 I HA 0.199 4.296 4.170 -0.122 0.000 0.292 269 I C 0.221 176.289 176.117 -0.081 0.000 0.989 269 I CA -1.235 59.956 61.300 -0.181 0.000 1.188 269 I CB 1.839 39.626 38.000 -0.354 0.000 1.342 269 I HN -0.002 nan 8.210 nan 0.000 0.457 270 V N 7.101 126.977 119.914 -0.062 0.000 2.555 270 V HA 0.184 4.230 4.120 -0.122 0.000 0.286 270 V C -0.172 175.941 176.094 0.031 0.000 1.044 270 V CA -0.027 62.236 62.300 -0.061 0.000 1.026 270 V CB 0.397 32.192 31.823 -0.047 0.000 0.981 270 V HN 0.539 nan 8.190 nan 0.000 0.480 271 F N 2.229 122.192 119.950 0.022 0.000 2.593 271 F HA 0.857 5.311 4.527 -0.122 0.000 0.320 271 F C -0.320 175.508 175.800 0.046 0.000 1.060 271 F CA -1.194 56.813 58.000 0.011 0.000 0.940 271 F CB 1.326 40.325 39.000 -0.002 0.000 1.268 271 F HN 0.289 nan 8.300 nan 0.000 0.475 272 E N 1.014 121.357 120.200 0.237 0.000 2.222 272 E HA 0.568 4.845 4.350 -0.122 0.000 0.272 272 E C 0.562 177.319 176.600 0.263 0.000 0.982 272 E CA 0.196 56.690 56.400 0.157 0.000 0.842 272 E CB 1.337 31.092 29.700 0.091 0.000 1.144 272 E HN 1.109 nan 8.360 nan 0.000 0.397 273 G N 2.430 111.348 108.800 0.197 0.000 2.552 273 G HA2 -0.323 3.564 3.960 -0.122 0.000 0.265 273 G HA3 -0.323 3.564 3.960 -0.122 0.000 0.265 273 G C -0.119 174.974 174.900 0.323 0.000 1.234 273 G CA 0.248 45.470 45.100 0.204 0.000 0.944 273 G HN 0.505 nan 8.290 nan 0.000 0.568 274 K N -0.039 120.450 120.400 0.149 0.000 2.322 274 K HA 0.411 4.658 4.320 -0.122 0.000 0.283 274 K C 0.279 176.784 176.600 -0.158 0.000 1.042 274 K CA -0.556 55.705 56.287 -0.044 0.000 0.958 274 K CB 0.356 32.597 32.500 -0.431 0.000 0.984 274 K HN 0.619 nan 8.250 nan 0.000 0.473 275 Y N 3.776 123.819 120.300 -0.428 0.000 2.810 275 Y HA 0.022 4.498 4.550 -0.122 0.000 0.332 275 Y C -0.793 174.736 175.900 -0.619 0.000 1.243 275 Y CA 0.144 57.603 58.100 -1.068 0.000 1.537 275 Y CB 0.481 38.179 38.460 -1.271 0.000 1.265 275 Y HN 0.194 nan 8.280 nan 0.000 0.572 276 V N 8.425 127.594 119.914 -1.240 0.000 2.398 276 V HA 0.013 4.060 4.120 -0.122 0.000 0.286 276 V C -0.199 175.168 176.094 -1.211 0.000 1.026 276 V CA -1.303 60.474 62.300 -0.872 0.000 0.868 276 V CB 1.049 32.557 31.823 -0.523 0.000 0.982 276 V HN 0.946 nan 8.190 nan 0.000 0.443 277 W N 5.728 126.546 121.300 -0.804 0.000 2.435 277 W HA 0.026 4.612 4.660 -0.122 0.000 0.337 277 W C -0.665 175.662 176.519 -0.319 0.000 1.300 277 W CA 0.476 57.559 57.345 -0.437 0.000 1.298 277 W CB 0.555 29.947 29.460 -0.112 0.000 1.217 277 W HN 0.650 nan 8.180 nan 0.000 0.565 278 D N 5.504 125.314 120.400 -0.983 0.000 2.473 278 D HA 0.011 4.578 4.640 -0.122 0.000 0.253 278 D C 1.178 176.795 176.300 -1.138 0.000 1.233 278 D CA -0.262 53.244 54.000 -0.823 0.000 0.908 278 D CB 0.979 41.565 40.800 -0.356 0.000 1.170 278 D HN 0.642 nan 8.370 nan 0.000 0.558 279 E N 2.086 121.600 120.200 -1.143 0.000 2.267 279 E HA -0.193 4.084 4.350 -0.122 0.000 0.197 279 E C 0.043 176.452 176.600 -0.319 0.000 0.998 279 E CA 0.989 56.959 56.400 -0.717 0.000 0.830 279 E CB 0.200 29.814 29.700 -0.143 0.000 0.751 279 E HN 0.266 nan 8.360 nan 0.000 0.491 280 D N -0.361 119.902 120.400 -0.229 0.000 2.333 280 D HA -0.017 4.550 4.640 -0.122 0.000 0.208 280 D C -0.275 175.851 176.300 -0.290 0.000 0.984 280 D CA 0.620 54.522 54.000 -0.164 0.000 0.873 280 D CB 0.191 40.955 40.800 -0.060 0.000 0.935 280 D HN 0.276 nan 8.370 nan 0.000 0.521 281 Y N 0.428 120.618 120.300 -0.185 0.000 2.658 281 Y HA 0.247 4.724 4.550 -0.122 0.000 0.362 281 Y C -1.746 174.138 175.900 -0.027 0.000 1.017 281 Y CA -1.971 56.085 58.100 -0.074 0.000 1.134 281 Y CB 1.566 40.011 38.460 -0.025 0.000 1.144 281 Y HN -0.091 nan 8.280 nan 0.000 0.655 282 P HA 0.014 nan 4.420 nan 0.000 0.245 282 P C -0.032 177.445 177.300 0.294 0.000 1.206 282 P CA 0.850 64.029 63.100 0.131 0.000 0.781 282 P CB 1.098 32.915 31.700 0.195 0.000 0.994 283 L N 1.001 122.339 121.223 0.191 0.000 2.334 283 L HA 0.504 4.771 4.340 -0.122 0.000 0.272 283 L C 0.518 177.583 176.870 0.326 0.000 1.020 283 L CA -0.883 54.037 54.840 0.134 0.000 0.812 283 L CB 1.384 43.291 42.059 -0.254 0.000 1.264 283 L HN 0.141 nan 8.230 nan 0.000 0.439 284 H N 1.300 120.524 119.070 0.257 0.000 3.042 284 H HA 0.493 4.976 4.556 -0.122 0.000 0.346 284 H C -1.790 173.844 175.328 0.509 0.000 1.294 284 H CA -0.909 55.371 56.048 0.387 0.000 1.141 284 H CB 1.582 31.306 29.762 -0.063 0.000 1.872 284 H HN 0.436 nan 8.280 nan 0.000 0.541 285 I N 1.989 122.914 120.570 0.591 0.000 2.378 285 I HA 0.166 4.262 4.170 -0.122 0.000 0.291 285 I C -0.386 176.026 176.117 0.492 0.000 0.992 285 I CA -0.553 60.996 61.300 0.414 0.000 1.154 285 I CB 1.896 40.191 38.000 0.491 0.000 1.315 285 I HN 0.451 nan 8.210 nan 0.000 0.448 286 Q N 5.773 125.796 119.800 0.371 0.000 2.331 286 Q HA 0.273 4.539 4.340 -0.122 0.000 0.267 286 Q C -0.942 175.090 176.000 0.054 0.000 1.006 286 Q CA -0.482 55.532 55.803 0.352 0.000 0.818 286 Q CB 1.120 30.145 28.738 0.479 0.000 1.276 286 Q HN 0.593 nan 8.270 nan 0.000 0.450 287 H N 5.499 124.303 119.070 -0.443 0.000 2.723 287 H HA 0.458 4.941 4.556 -0.122 0.000 0.294 287 H C -0.554 174.498 175.328 -0.461 0.000 1.079 287 H CA -0.546 54.922 56.048 -0.968 0.000 1.411 287 H CB 0.428 29.096 29.762 -1.823 0.000 1.439 287 H HN 0.727 nan 8.280 nan 0.000 0.474 288 I N 2.125 122.451 120.570 -0.407 0.000 2.892 288 I HA 0.564 4.661 4.170 -0.122 0.000 0.306 288 I C -1.145 174.743 176.117 -0.382 0.000 1.078 288 I CA -1.311 59.737 61.300 -0.421 0.000 1.032 288 I CB 2.601 40.390 38.000 -0.352 0.000 1.229 288 I HN 0.453 nan 8.210 nan 0.000 0.435 289 R N 3.162 123.461 120.500 -0.335 0.000 2.494 289 R HA 0.773 5.040 4.340 -0.122 0.000 0.305 289 R C -1.108 175.100 176.300 -0.153 0.000 0.959 289 R CA -0.498 55.487 56.100 -0.191 0.000 0.864 289 R CB 1.916 32.117 30.300 -0.166 0.000 1.159 289 R HN 1.035 nan 8.270 nan 0.000 0.446 290 C N -0.450 118.810 119.300 -0.067 0.000 3.320 290 C HA 0.602 4.988 4.460 -0.122 0.000 0.335 290 C C -1.001 174.013 174.990 0.040 0.000 1.430 290 C CA -0.982 58.022 59.018 -0.022 0.000 1.271 290 C CB 1.759 29.482 27.740 -0.029 0.000 1.609 290 C HN 0.819 nan 8.230 nan 0.000 0.457 291 E N 0.096 120.338 120.200 0.069 0.000 2.263 291 E HA 0.837 5.114 4.350 -0.122 0.000 0.264 291 E C -1.319 175.402 176.600 0.201 0.000 0.923 291 E CA -0.300 56.109 56.400 0.015 0.000 0.802 291 E CB 2.309 31.998 29.700 -0.018 0.000 1.228 291 E HN 0.705 nan 8.360 nan 0.000 0.417 292 F N -1.514 118.534 119.950 0.163 0.000 2.668 292 F HA 0.625 5.079 4.527 -0.122 0.000 0.309 292 F C -1.059 174.931 175.800 0.317 0.000 1.117 292 F CA -1.066 57.058 58.000 0.206 0.000 0.951 292 F CB 1.511 40.481 39.000 -0.050 0.000 1.323 292 F HN 0.081 nan 8.300 nan 0.000 0.451 293 E N 2.157 122.751 120.200 0.658 0.000 2.275 293 E HA 0.330 4.607 4.350 -0.122 0.000 0.270 293 E C -1.511 175.382 176.600 0.488 0.000 0.882 293 E CA -0.903 55.812 56.400 0.525 0.000 0.758 293 E CB 3.036 32.987 29.700 0.418 0.000 1.195 293 E HN 0.812 nan 8.360 nan 0.000 0.419 294 L N 2.638 124.068 121.223 0.344 0.000 2.499 294 L HA 0.052 4.319 4.340 -0.122 0.000 0.273 294 L C 0.130 176.975 176.870 -0.041 0.000 1.195 294 L CA 0.567 55.343 54.840 -0.107 0.000 0.882 294 L CB 0.160 42.171 42.059 -0.079 0.000 1.133 294 L HN 0.292 nan 8.230 nan 0.000 0.483 295 K N 3.319 123.627 120.400 -0.153 0.000 2.326 295 K HA 0.103 4.350 4.320 -0.122 0.000 0.275 295 K C -0.160 176.472 176.600 0.053 0.000 1.018 295 K CA -0.381 55.870 56.287 -0.060 0.000 0.962 295 K CB 0.567 32.933 32.500 -0.223 0.000 0.953 295 K HN 0.606 nan 8.250 nan 0.000 0.475 296 E N 0.985 121.225 120.200 0.067 0.000 2.465 296 E HA -0.022 4.255 4.350 -0.122 0.000 0.260 296 E C 0.747 177.352 176.600 0.009 0.000 0.980 296 E CA 1.278 57.712 56.400 0.056 0.000 0.927 296 E CB 0.130 29.857 29.700 0.045 0.000 0.934 296 E HN 0.705 nan 8.360 nan 0.000 0.459 297 G N 2.796 111.548 108.800 -0.081 0.000 2.179 297 G HA2 -0.301 3.586 3.960 -0.122 0.000 0.260 297 G HA3 -0.301 3.586 3.960 -0.122 0.000 0.260 297 G C -0.387 173.924 174.900 -0.981 0.000 0.977 297 G CA 0.404 45.226 45.100 -0.464 0.000 0.641 297 G HN 0.483 nan 8.290 nan 0.000 0.533 298 Y N -0.247 119.767 120.300 -0.476 0.000 2.420 298 Y HA 0.669 5.146 4.550 -0.122 0.000 0.334 298 Y C 1.188 176.995 175.900 -0.154 0.000 1.094 298 Y CA -1.083 56.730 58.100 -0.478 0.000 1.126 298 Y CB 1.097 39.238 38.460 -0.531 0.000 1.217 298 Y HN 0.109 nan 8.280 nan 0.000 0.462 299 I N 6.018 126.655 120.570 0.112 0.000 2.529 299 I HA 0.124 4.221 4.170 -0.122 0.000 0.284 299 I C -2.051 174.036 176.117 -0.051 0.000 1.082 299 I CA -1.852 59.440 61.300 -0.013 0.000 1.406 299 I CB 0.684 38.479 38.000 -0.342 0.000 1.405 299 I HN 0.309 nan 8.210 nan 0.000 0.548 300 P HA 0.048 nan 4.420 nan 0.000 0.271 300 P C 0.188 177.453 177.300 -0.058 0.000 1.216 300 P CA -0.066 63.037 63.100 0.006 0.000 0.776 300 P CB 0.886 32.741 31.700 0.257 0.000 0.881 301 T N -1.262 113.392 114.554 0.168 0.000 3.016 301 T HA 0.287 4.564 4.350 -0.122 0.000 0.271 301 T C 0.580 175.475 174.700 0.324 0.000 0.968 301 T CA -0.008 62.124 62.100 0.053 0.000 0.891 301 T CB -0.192 68.513 68.868 -0.271 0.000 1.149 301 T HN 0.210 nan 8.240 nan 0.000 0.524 302 I N 3.182 123.925 120.570 0.288 0.000 2.321 302 I HA 0.423 4.520 4.170 -0.122 0.000 0.291 302 I C -0.387 175.725 176.117 -0.008 0.000 0.998 302 I CA -0.870 60.404 61.300 -0.043 0.000 1.227 302 I CB 1.488 39.108 38.000 -0.633 0.000 1.368 302 I HN 0.359 nan 8.210 nan 0.000 0.466 303 Q N 7.048 126.750 119.800 -0.162 0.000 2.375 303 Q HA 0.745 5.012 4.340 -0.122 0.000 0.271 303 Q C -1.478 174.413 176.000 -0.182 0.000 1.074 303 Q CA -0.822 54.798 55.803 -0.305 0.000 0.808 303 Q CB 2.816 31.133 28.738 -0.701 0.000 1.327 303 Q HN 0.581 nan 8.270 nan 0.000 0.441 304 I N 2.458 122.941 120.570 -0.145 0.000 2.411 304 I HA 0.389 4.485 4.170 -0.122 0.000 0.284 304 I C -0.412 175.725 176.117 0.033 0.000 1.012 304 I CA -0.764 60.496 61.300 -0.067 0.000 1.119 304 I CB 1.590 39.498 38.000 -0.152 0.000 1.261 304 I HN 0.527 nan 8.210 nan 0.000 0.448 305 K N 5.259 125.679 120.400 0.033 0.000 2.095 305 K HA 0.570 4.817 4.320 -0.122 0.000 0.252 305 K C 0.151 176.793 176.600 0.070 0.000 0.977 305 K CA -0.832 55.483 56.287 0.046 0.000 0.900 305 K CB 1.149 33.660 32.500 0.019 0.000 1.060 305 K HN 0.436 nan 8.250 nan 0.000 0.449 306 R N -0.341 120.194 120.500 0.057 0.000 3.651 306 R HA -0.155 4.112 4.340 -0.122 0.000 0.292 306 R C -0.482 175.851 176.300 0.056 0.000 1.161 306 R CA 0.598 56.726 56.100 0.046 0.000 0.787 306 R CB -1.740 28.586 30.300 0.044 0.000 1.249 306 R HN 0.520 nan 8.270 nan 0.000 0.476 307 S N -0.276 115.476 115.700 0.086 0.000 2.473 307 S HA 0.389 4.786 4.470 -0.122 0.000 0.307 307 S C 1.195 175.766 174.600 -0.048 0.000 1.094 307 S CA -0.891 57.364 58.200 0.091 0.000 1.070 307 S CB 1.272 64.668 63.200 0.326 0.000 1.019 307 S HN 0.389 nan 8.310 nan 0.000 0.480 308 R N 2.878 123.211 120.500 -0.279 0.000 2.328 308 R HA 0.056 4.322 4.340 -0.122 0.000 0.207 308 R C 0.361 176.319 176.300 -0.570 0.000 1.056 308 R CA 1.368 57.195 56.100 -0.456 0.000 1.016 308 R CB -0.487 29.459 30.300 -0.589 0.000 0.872 308 R HN 0.621 nan 8.270 nan 0.000 0.471 309 F N -0.813 119.021 119.950 -0.193 0.000 2.731 309 F HA 0.308 4.762 4.527 -0.122 0.000 0.298 309 F C -0.132 175.288 175.800 -0.635 0.000 1.106 309 F CA -0.634 57.079 58.000 -0.478 0.000 1.329 309 F CB 0.489 39.048 39.000 -0.736 0.000 1.100 309 F HN -0.139 nan 8.300 nan 0.000 0.592 310 Y N -0.078 120.310 120.300 0.146 0.000 2.492 310 Y HA 0.358 4.835 4.550 -0.122 0.000 0.346 310 Y C -0.116 175.819 175.900 0.058 0.000 0.997 310 Y CA -2.157 56.010 58.100 0.111 0.000 1.025 310 Y CB 1.026 39.561 38.460 0.125 0.000 1.263 310 Y HN -0.325 nan 8.280 nan 0.000 0.454 311 K N 1.063 121.589 120.400 0.209 0.000 2.412 311 K HA 0.119 4.366 4.320 -0.122 0.000 0.284 311 K C 1.108 177.770 176.600 0.103 0.000 1.046 311 K CA 0.396 56.756 56.287 0.122 0.000 0.999 311 K CB 0.677 33.238 32.500 0.102 0.000 0.941 311 K HN 1.071 nan 8.250 nan 0.000 0.474 312 G N 3.041 111.880 108.800 0.064 0.000 2.448 312 G HA2 -0.246 3.641 3.960 -0.122 0.000 0.219 312 G HA3 -0.246 3.641 3.960 -0.122 0.000 0.219 312 G C 1.001 175.879 174.900 -0.038 0.000 1.127 312 G CA 0.575 45.689 45.100 0.025 0.000 0.766 312 G HN 0.765 nan 8.290 nan 0.000 0.552 313 N N 0.407 119.094 118.700 -0.021 0.000 2.336 313 N HA 0.008 4.675 4.740 -0.122 0.000 0.189 313 N C 0.411 175.870 175.510 -0.085 0.000 1.113 313 N CA -0.011 53.010 53.050 -0.048 0.000 0.858 313 N CB 0.217 38.717 38.487 0.022 0.000 0.970 313 N HN 0.418 nan 8.380 nan 0.000 0.471 314 E N 0.470 120.640 120.200 -0.050 0.000 2.229 314 E HA 0.073 4.349 4.350 -0.122 0.000 0.283 314 E C -1.119 175.450 176.600 -0.052 0.000 1.030 314 E CA -0.580 55.839 56.400 0.032 0.000 0.836 314 E CB 0.549 30.319 29.700 0.116 0.000 1.068 314 E HN 0.133 nan 8.360 nan 0.000 0.401 315 Y N 4.168 124.603 120.300 0.225 0.000 2.436 315 Y HA 0.131 4.608 4.550 -0.122 0.000 0.336 315 Y C 0.179 176.246 175.900 0.278 0.000 1.049 315 Y CA -0.254 57.997 58.100 0.252 0.000 1.294 315 Y CB 0.564 39.218 38.460 0.323 0.000 1.179 315 Y HN 0.369 nan 8.280 nan 0.000 0.520 316 L N 4.910 126.359 121.223 0.377 0.000 2.292 316 L HA 0.277 4.543 4.340 -0.122 0.000 0.284 316 L C 1.053 178.253 176.870 0.550 0.000 1.065 316 L CA -0.395 54.688 54.840 0.405 0.000 0.806 316 L CB 1.220 43.503 42.059 0.373 0.000 1.175 316 L HN 0.676 nan 8.230 nan 0.000 0.431 317 K N 0.765 121.433 120.400 0.448 0.000 2.243 317 K HA 0.051 4.298 4.320 -0.122 0.000 0.201 317 K C 0.527 177.419 176.600 0.486 0.000 1.051 317 K CA 0.444 56.979 56.287 0.413 0.000 0.970 317 K CB 0.373 33.038 32.500 0.275 0.000 0.755 317 K HN 0.550 nan 8.250 nan 0.000 0.465 318 S N -1.026 114.917 115.700 0.405 0.000 2.547 318 S HA 0.116 4.513 4.470 -0.122 0.000 0.270 318 S C 0.328 174.782 174.600 -0.244 0.000 1.150 318 S CA -0.715 57.556 58.200 0.120 0.000 0.850 318 S CB 1.633 64.881 63.200 0.079 0.000 1.118 318 S HN 0.149 nan 8.310 nan 0.000 0.461 319 S N 1.867 117.012 115.700 -0.924 0.000 2.515 319 S HA 0.224 4.620 4.470 -0.122 0.000 0.231 319 S C 1.520 176.050 174.600 -0.116 0.000 0.987 319 S CA 0.571 58.323 58.200 -0.747 0.000 0.936 319 S CB -0.766 61.852 63.200 -0.969 0.000 0.766 319 S HN 2.240 nan 8.310 nan 0.000 0.528 320 G N 1.208 109.944 108.800 -0.107 0.000 2.341 320 G HA2 0.060 3.947 3.960 -0.122 0.000 0.292 320 G HA3 0.060 3.947 3.960 -0.122 0.000 0.292 320 G C 1.009 175.849 174.900 -0.100 0.000 1.021 320 G CA 0.384 45.456 45.100 -0.047 0.000 0.905 320 G HN 1.777 nan 8.290 nan 0.000 0.508 321 G N -1.963 106.754 108.800 -0.139 0.000 2.179 321 G HA2 -0.223 3.664 3.960 -0.122 0.000 0.260 321 G HA3 -0.223 3.664 3.960 -0.122 0.000 0.260 321 G C 0.175 174.950 174.900 -0.208 0.000 0.977 321 G CA 0.962 45.968 45.100 -0.156 0.000 0.641 321 G HN 0.932 nan 8.290 nan 0.000 0.533 322 E N 0.002 120.060 120.200 -0.237 0.000 2.232 322 E HA 0.588 4.865 4.350 -0.122 0.000 0.264 322 E C 0.355 176.860 176.600 -0.159 0.000 0.973 322 E CA -0.928 55.276 56.400 -0.328 0.000 0.849 322 E CB 1.198 30.530 29.700 -0.613 0.000 1.198 322 E HN 0.146 nan 8.360 nan 0.000 0.407 323 I N 1.349 121.836 120.570 -0.138 0.000 2.312 323 I HA 0.213 4.310 4.170 -0.122 0.000 0.291 323 I C 0.396 176.546 176.117 0.055 0.000 1.031 323 I CA -0.785 60.488 61.300 -0.046 0.000 1.293 323 I CB 0.086 38.056 38.000 -0.051 0.000 1.403 323 I HN 0.345 nan 8.210 nan 0.000 0.484 324 A N 5.776 128.649 122.820 0.089 0.000 2.404 324 A HA 0.217 4.464 4.320 -0.122 0.000 0.273 324 A C 0.066 177.704 177.584 0.090 0.000 1.144 324 A CA -0.318 51.812 52.037 0.155 0.000 0.806 324 A CB 0.041 19.195 19.000 0.257 0.000 1.080 324 A HN 0.682 nan 8.150 nan 0.000 0.509 325 D N 3.404 123.872 120.400 0.113 0.000 2.460 325 D HA 0.527 5.094 4.640 -0.122 0.000 0.232 325 D C -1.021 175.358 176.300 0.131 0.000 1.079 325 D CA 0.063 54.123 54.000 0.100 0.000 0.864 325 D CB 0.415 41.300 40.800 0.142 0.000 1.048 325 D HN 0.449 nan 8.370 nan 0.000 0.523 326 L N 2.773 124.048 121.223 0.087 0.000 2.386 326 L HA 0.529 4.795 4.340 -0.122 0.000 0.271 326 L C -0.914 176.018 176.870 0.104 0.000 0.993 326 L CA -1.069 53.832 54.840 0.103 0.000 0.819 326 L CB 2.188 44.254 42.059 0.011 0.000 1.294 326 L HN 0.217 nan 8.230 nan 0.000 0.414 327 W N 4.243 125.589 121.300 0.077 0.000 2.329 327 W HA 0.697 5.284 4.660 -0.121 0.000 0.312 327 W C -0.822 175.721 176.519 0.039 0.000 1.054 327 W CA -0.147 57.254 57.345 0.094 0.000 1.245 327 W CB 1.199 30.717 29.460 0.097 0.000 1.255 327 W HN 0.158 nan 8.180 nan 0.000 0.436 328 L N 3.625 124.960 121.223 0.186 0.000 2.408 328 L HA 0.475 4.741 4.340 -0.122 0.000 0.268 328 L C 0.621 177.464 176.870 -0.045 0.000 0.986 328 L CA -1.102 53.757 54.840 0.030 0.000 0.820 328 L CB 1.922 43.962 42.059 -0.033 0.000 1.303 328 L HN 0.414 nan 8.230 nan 0.000 0.411 329 S N 0.739 116.308 115.700 -0.218 0.000 2.576 329 S HA 0.006 4.402 4.470 -0.122 0.000 0.272 329 S C 1.137 175.529 174.600 -0.347 0.000 1.352 329 S CA -0.109 57.838 58.200 -0.422 0.000 1.021 329 S CB 0.520 63.146 63.200 -0.956 0.000 0.887 329 S HN 0.841 nan 8.310 nan 0.000 0.542 330 N N 1.362 119.832 118.700 -0.384 0.000 2.205 330 N HA -0.148 4.519 4.740 -0.122 0.000 0.186 330 N C 1.494 176.842 175.510 -0.270 0.000 1.015 330 N CA 1.436 54.261 53.050 -0.375 0.000 0.862 330 N CB -0.911 37.353 38.487 -0.373 0.000 0.986 330 N HN 0.446 nan 8.380 nan 0.000 0.429 331 V N 2.242 121.932 119.914 -0.373 0.000 2.295 331 V HA -0.211 3.836 4.120 -0.122 0.000 0.246 331 V C 2.123 178.012 176.094 -0.342 0.000 1.049 331 V CA 2.015 63.996 62.300 -0.532 0.000 1.024 331 V CB -0.579 30.679 31.823 -0.942 0.000 0.648 331 V HN 0.246 nan 8.190 nan 0.000 0.447 332 D N -0.095 120.120 120.400 -0.309 0.000 2.117 332 D HA -0.145 4.422 4.640 -0.122 0.000 0.197 332 D C 2.044 178.249 176.300 -0.158 0.000 0.987 332 D CA 1.220 55.093 54.000 -0.212 0.000 0.829 332 D CB -0.161 40.519 40.800 -0.200 0.000 0.961 332 D HN 0.333 nan 8.370 nan 0.000 0.460 333 L N 1.553 122.690 121.223 -0.143 0.000 2.083 333 L HA -0.129 4.138 4.340 -0.122 0.000 0.209 333 L C 1.952 178.793 176.870 -0.049 0.000 1.083 333 L CA 1.707 56.499 54.840 -0.080 0.000 0.752 333 L CB -0.434 41.613 42.059 -0.021 0.000 0.899 333 L HN -0.178 nan 8.230 nan 0.000 0.433 334 E N -0.546 119.619 120.200 -0.059 0.000 2.072 334 E HA -0.186 4.091 4.350 -0.122 0.000 0.191 334 E C 2.198 178.798 176.600 0.001 0.000 0.985 334 E CA 1.076 57.462 56.400 -0.023 0.000 0.801 334 E CB -0.540 29.137 29.700 -0.039 0.000 0.750 334 E HN 0.384 nan 8.360 nan 0.000 0.452 335 L N 0.775 121.989 121.223 -0.015 0.000 2.083 335 L HA -0.095 4.172 4.340 -0.122 0.000 0.209 335 L C 2.419 179.296 176.870 0.011 0.000 1.083 335 L CA 1.524 56.373 54.840 0.014 0.000 0.752 335 L CB -0.484 41.542 42.059 -0.056 0.000 0.899 335 L HN 0.131 nan 8.230 nan 0.000 0.433 336 M N -1.082 118.499 119.600 -0.032 0.000 2.117 336 M HA -0.283 4.123 4.480 -0.122 0.000 0.262 336 M C 2.166 178.508 176.300 0.070 0.000 1.065 336 M CA 1.843 57.143 55.300 -0.000 0.000 1.114 336 M CB -0.093 32.412 32.600 -0.158 0.000 1.361 336 M HN 0.134 nan 8.290 nan 0.000 0.408 337 K N -0.379 120.027 120.400 0.010 0.000 2.148 337 K HA -0.211 4.036 4.320 -0.122 0.000 0.204 337 K C 1.842 178.409 176.600 -0.056 0.000 1.050 337 K CA 1.623 57.905 56.287 -0.009 0.000 0.942 337 K CB -0.131 32.366 32.500 -0.005 0.000 0.724 337 K HN 0.375 nan 8.250 nan 0.000 0.446 338 E N 0.465 120.644 120.200 -0.036 0.000 2.072 338 E HA -0.172 4.105 4.350 -0.122 0.000 0.191 338 E C 1.546 177.841 176.600 -0.508 0.000 0.985 338 E CA 1.424 57.739 56.400 -0.142 0.000 0.801 338 E CB 0.078 29.808 29.700 0.050 0.000 0.750 338 E HN 0.413 nan 8.360 nan 0.000 0.452 339 H N -2.225 116.595 119.070 -0.416 0.000 2.547 339 H HA 0.099 4.582 4.556 -0.122 0.000 0.272 339 H C -0.134 174.829 175.328 -0.608 0.000 0.971 339 H CA 0.348 56.025 56.048 -0.618 0.000 1.245 339 H CB 0.539 30.112 29.762 -0.316 0.000 1.440 339 H HN 0.123 nan 8.280 nan 0.000 0.540 340 Y N 0.701 120.896 120.300 -0.174 0.000 2.485 340 Y HA 0.182 4.659 4.550 -0.122 0.000 0.345 340 Y C -0.063 175.758 175.900 -0.132 0.000 0.998 340 Y CA -1.243 56.800 58.100 -0.096 0.000 1.059 340 Y CB 1.352 39.783 38.460 -0.049 0.000 1.234 340 Y HN -0.078 nan 8.280 nan 0.000 0.461 341 D N 2.845 123.280 120.400 0.060 0.000 2.317 341 D HA 0.261 4.828 4.640 -0.122 0.000 0.252 341 D C -0.900 175.265 176.300 -0.225 0.000 1.174 341 D CA 0.026 53.939 54.000 -0.144 0.000 0.866 341 D CB 1.245 41.940 40.800 -0.174 0.000 1.127 341 D HN 0.260 nan 8.370 nan 0.000 0.467 342 L N 3.184 124.224 121.223 -0.306 0.000 2.309 342 L HA 0.336 4.603 4.340 -0.122 0.000 0.282 342 L C -0.545 176.069 176.870 -0.426 0.000 1.036 342 L CA -0.514 54.199 54.840 -0.213 0.000 0.806 342 L CB 0.708 42.714 42.059 -0.089 0.000 1.220 342 L HN 0.270 nan 8.230 nan 0.000 0.429 343 Y N 0.776 121.101 120.300 0.042 0.000 2.499 343 Y HA 0.325 4.802 4.550 -0.122 0.000 0.347 343 Y C 0.487 176.378 175.900 -0.016 0.000 0.987 343 Y CA -1.346 56.761 58.100 0.012 0.000 1.044 343 Y CB 1.265 39.727 38.460 0.005 0.000 1.245 343 Y HN 0.643 nan 8.280 nan 0.000 0.461 344 N N -0.468 118.316 118.700 0.140 0.000 2.705 344 N HA -0.164 4.503 4.740 -0.122 0.000 0.255 344 N C -1.425 174.076 175.510 -0.014 0.000 1.008 344 N CA -0.098 52.985 53.050 0.055 0.000 0.742 344 N CB -0.849 37.663 38.487 0.043 0.000 0.906 344 N HN 0.177 nan 8.380 nan 0.000 0.541 345 V N 0.662 120.546 119.914 -0.051 0.000 2.470 345 V HA 0.079 4.125 4.120 -0.122 0.000 0.276 345 V C 0.785 176.739 176.094 -0.232 0.000 1.040 345 V CA 0.128 62.307 62.300 -0.202 0.000 1.008 345 V CB 1.385 33.026 31.823 -0.304 0.000 0.990 345 V HN 0.246 nan 8.190 nan 0.000 0.477 346 E N 4.503 124.538 120.200 -0.277 0.000 2.073 346 E HA 0.299 4.576 4.350 -0.122 0.000 0.269 346 E C -1.436 174.977 176.600 -0.313 0.000 0.917 346 E CA -0.652 55.627 56.400 -0.202 0.000 0.757 346 E CB 0.642 30.249 29.700 -0.154 0.000 1.111 346 E HN 0.663 nan 8.360 nan 0.000 0.410 347 Y N 4.648 124.914 120.300 -0.057 0.000 2.452 347 Y HA 0.145 4.622 4.550 -0.122 0.000 0.348 347 Y C 0.930 176.791 175.900 -0.065 0.000 0.985 347 Y CA -0.160 57.916 58.100 -0.041 0.000 1.214 347 Y CB 0.587 39.069 38.460 0.036 0.000 1.136 347 Y HN 0.571 nan 8.280 nan 0.000 0.523 348 I N 1.119 121.658 120.570 -0.052 0.000 2.681 348 I HA 0.015 4.112 4.170 -0.122 0.000 0.247 348 I C 0.676 176.783 176.117 -0.016 0.000 1.091 348 I CA 0.612 61.841 61.300 -0.118 0.000 1.442 348 I CB 0.194 37.953 38.000 -0.401 0.000 1.219 348 I HN 0.612 nan 8.210 nan 0.000 0.451 349 S N -1.068 114.601 115.700 -0.051 0.000 2.669 349 S HA 0.747 5.143 4.470 -0.122 0.000 0.266 349 S C -0.618 173.782 174.600 -0.333 0.000 1.149 349 S CA -0.180 57.948 58.200 -0.120 0.000 0.842 349 S CB 1.341 64.499 63.200 -0.070 0.000 1.160 349 S HN 0.459 nan 8.310 nan 0.000 0.487 350 G N -0.456 107.823 108.800 -0.868 0.000 2.428 350 G HA2 0.548 4.435 3.960 -0.122 0.000 0.305 350 G HA3 0.548 4.435 3.960 -0.122 0.000 0.305 350 G C -2.439 171.989 174.900 -0.787 0.000 1.260 350 G CA -0.681 43.992 45.100 -0.711 0.000 0.853 350 G HN 1.048 nan 8.290 nan 0.000 0.480 351 L N 0.629 121.761 121.223 -0.152 0.000 2.410 351 L HA 0.579 4.845 4.340 -0.122 0.000 0.270 351 L C -0.214 176.852 176.870 0.327 0.000 0.983 351 L CA -0.911 53.937 54.840 0.013 0.000 0.822 351 L CB 2.524 44.587 42.059 0.006 0.000 1.285 351 L HN 0.808 nan 8.230 nan 0.000 0.409 352 K N 1.477 122.010 120.400 0.222 0.000 2.267 352 K HA 0.808 5.055 4.320 -0.122 0.000 0.246 352 K C -1.560 175.030 176.600 -0.016 0.000 0.954 352 K CA -0.623 55.855 56.287 0.318 0.000 0.824 352 K CB 2.160 34.950 32.500 0.483 0.000 1.167 352 K HN 0.201 nan 8.250 nan 0.000 0.431 353 F N 0.692 120.850 119.950 0.346 0.000 2.576 353 F HA 0.396 4.849 4.527 -0.122 0.000 0.313 353 F C 0.000 175.745 175.800 -0.092 0.000 1.078 353 F CA -1.053 57.058 58.000 0.185 0.000 0.921 353 F CB 2.108 41.119 39.000 0.019 0.000 1.232 353 F HN 0.357 nan 8.300 nan 0.000 0.459 354 K N 1.500 121.689 120.400 -0.353 0.000 2.380 354 K HA 0.605 4.851 4.320 -0.122 0.000 0.267 354 K C -0.468 175.836 176.600 -0.492 0.000 0.990 354 K CA -0.118 55.724 56.287 -0.743 0.000 0.946 354 K CB 0.551 32.316 32.500 -1.225 0.000 0.937 354 K HN 0.722 nan 8.250 nan 0.000 0.491 355 A N 1.175 123.851 122.820 -0.240 0.000 2.594 355 A HA 0.658 4.905 4.320 -0.122 0.000 0.295 355 A C -0.825 176.893 177.584 0.223 0.000 1.071 355 A CA -0.516 51.549 52.037 0.045 0.000 0.685 355 A CB 2.355 21.357 19.000 0.002 0.000 1.285 355 A HN 0.587 nan 8.150 nan 0.000 0.405 356 T N -0.597 114.081 114.554 0.208 0.000 2.711 356 T HA 0.762 5.039 4.350 -0.122 0.000 0.302 356 T C -0.546 174.167 174.700 0.022 0.000 1.373 356 T CA 0.420 62.570 62.100 0.083 0.000 1.000 356 T CB 1.482 70.341 68.868 -0.015 0.000 1.483 356 T HN 1.878 nan 8.240 nan 0.000 0.499 357 T N -1.534 113.001 114.554 -0.031 0.000 2.940 357 T HA 0.660 4.937 4.350 -0.122 0.000 0.288 357 T C 1.099 175.742 174.700 -0.095 0.000 1.045 357 T CA 0.420 62.489 62.100 -0.051 0.000 1.018 357 T CB 1.093 69.924 68.868 -0.062 0.000 1.151 357 T HN 1.961 nan 8.240 nan 0.000 0.529 358 G N 0.124 108.861 108.800 -0.105 0.000 2.159 358 G HA2 -0.222 3.665 3.960 -0.122 0.000 0.256 358 G HA3 -0.222 3.665 3.960 -0.122 0.000 0.256 358 G C 0.754 175.577 174.900 -0.129 0.000 0.977 358 G CA 0.307 45.316 45.100 -0.152 0.000 0.652 358 G HN 0.817 nan 8.290 nan 0.000 0.531 359 L N -1.285 119.827 121.223 -0.185 0.000 2.362 359 L HA 0.150 4.417 4.340 -0.122 0.000 0.219 359 L C 1.959 178.670 176.870 -0.265 0.000 1.134 359 L CA 1.098 55.744 54.840 -0.322 0.000 0.807 359 L CB -0.250 41.507 42.059 -0.504 0.000 0.927 359 L HN 0.350 nan 8.230 nan 0.000 0.447 360 F N -1.500 118.565 119.950 0.191 0.000 2.654 360 F HA 0.145 4.598 4.527 -0.122 0.000 0.303 360 F C 1.985 177.978 175.800 0.323 0.000 1.099 360 F CA -0.285 57.906 58.000 0.318 0.000 1.270 360 F CB -0.003 39.076 39.000 0.132 0.000 1.024 360 F HN -0.146 nan 8.300 nan 0.000 0.548 361 K N 1.108 121.658 120.400 0.251 0.000 2.000 361 K HA -0.239 4.008 4.320 -0.122 0.000 0.218 361 K C 1.294 178.090 176.600 0.327 0.000 1.053 361 K CA 2.485 58.849 56.287 0.128 0.000 0.946 361 K CB -0.180 32.294 32.500 -0.044 0.000 0.723 361 K HN 0.106 nan 8.250 nan 0.000 0.446 362 D N -0.249 120.323 120.400 0.286 0.000 2.144 362 D HA -0.160 4.407 4.640 -0.122 0.000 0.199 362 D C 1.676 178.181 176.300 0.342 0.000 0.984 362 D CA 0.918 55.072 54.000 0.257 0.000 0.834 362 D CB -0.315 40.599 40.800 0.190 0.000 0.955 362 D HN 0.255 nan 8.370 nan 0.000 0.465 363 F N 1.075 121.249 119.950 0.373 0.000 2.102 363 F HA -0.101 4.352 4.527 -0.122 0.000 0.298 363 F C 2.142 178.227 175.800 0.475 0.000 1.105 363 F CA 1.154 59.441 58.000 0.479 0.000 1.239 363 F CB -0.115 39.297 39.000 0.688 0.000 0.991 363 F HN -0.133 nan 8.300 nan 0.000 0.474 364 I N 0.053 120.999 120.570 0.627 0.000 2.286 364 I HA -0.258 3.839 4.170 -0.122 0.000 0.245 364 I C 1.960 178.259 176.117 0.303 0.000 1.104 364 I CA 1.212 62.804 61.300 0.486 0.000 1.397 364 I CB -0.612 37.754 38.000 0.610 0.000 1.072 364 I HN 0.070 nan 8.210 nan 0.000 0.417 365 D N 1.122 121.717 120.400 0.324 0.000 2.133 365 D HA -0.243 4.324 4.640 -0.122 0.000 0.195 365 D C 2.044 178.392 176.300 0.080 0.000 0.997 365 D CA 1.325 55.442 54.000 0.194 0.000 0.840 365 D CB -0.222 40.695 40.800 0.195 0.000 0.947 365 D HN 0.301 nan 8.370 nan 0.000 0.452 366 K N -0.292 120.100 120.400 -0.014 0.000 1.985 366 K HA -0.161 4.085 4.320 -0.122 0.000 0.210 366 K C 2.208 178.646 176.600 -0.270 0.000 1.047 366 K CA 1.273 57.422 56.287 -0.229 0.000 0.932 366 K CB -0.327 31.904 32.500 -0.448 0.000 0.716 366 K HN 0.180 nan 8.250 nan 0.000 0.439 367 W N 0.799 122.024 121.300 -0.126 0.000 2.518 367 W HA -0.027 4.560 4.660 -0.122 0.000 0.273 367 W C 2.266 178.763 176.519 -0.037 0.000 1.247 367 W CA 0.791 58.063 57.345 -0.122 0.000 1.288 367 W CB -0.133 29.167 29.460 -0.266 0.000 1.107 367 W HN 0.157 nan 8.180 nan 0.000 0.586 368 T N -0.363 114.298 114.554 0.179 0.000 2.737 368 T HA -0.295 3.982 4.350 -0.122 0.000 0.265 368 T C 1.373 176.117 174.700 0.073 0.000 1.038 368 T CA 1.547 63.711 62.100 0.106 0.000 1.144 368 T CB -0.706 68.199 68.868 0.060 0.000 0.866 368 T HN 0.178 nan 8.240 nan 0.000 0.434 369 Y N 1.634 121.918 120.300 -0.027 0.000 2.128 369 Y HA -0.144 4.332 4.550 -0.122 0.000 0.284 369 Y C 2.004 177.877 175.900 -0.046 0.000 1.154 369 Y CA 1.054 59.124 58.100 -0.050 0.000 1.149 369 Y CB -0.509 37.906 38.460 -0.075 0.000 0.976 369 Y HN 0.176 nan 8.280 nan 0.000 0.505 370 I N 0.303 120.862 120.570 -0.019 0.000 2.142 370 I HA -0.347 3.749 4.170 -0.122 0.000 0.240 370 I C 2.587 178.667 176.117 -0.060 0.000 1.078 370 I CA 1.936 63.197 61.300 -0.064 0.000 1.343 370 I CB -0.513 37.504 38.000 0.027 0.000 1.046 370 I HN 0.145 nan 8.210 nan 0.000 0.405 371 K N 0.491 120.909 120.400 0.029 0.000 2.074 371 K HA -0.204 4.043 4.320 -0.122 0.000 0.209 371 K C 1.950 178.511 176.600 -0.064 0.000 1.048 371 K CA 2.063 58.358 56.287 0.014 0.000 0.926 371 K CB -0.093 32.441 32.500 0.057 0.000 0.713 371 K HN 0.250 nan 8.250 nan 0.000 0.444 372 T N -0.408 114.075 114.554 -0.117 0.000 3.023 372 T HA -0.057 4.220 4.350 -0.122 0.000 0.266 372 T C 1.334 175.907 174.700 -0.212 0.000 1.093 372 T CA 1.481 63.493 62.100 -0.148 0.000 1.129 372 T CB 0.017 68.798 68.868 -0.144 0.000 0.899 372 T HN 0.507 nan 8.240 nan 0.000 0.491 373 T N -1.328 113.041 114.554 -0.309 0.000 3.129 373 T HA 0.415 4.692 4.350 -0.122 0.000 0.267 373 T C 0.530 175.104 174.700 -0.210 0.000 1.018 373 T CA -0.485 61.421 62.100 -0.323 0.000 0.903 373 T CB 0.325 68.842 68.868 -0.585 0.000 1.067 373 T HN 0.015 nan 8.240 nan 0.000 0.549 374 S N 1.379 116.984 115.700 -0.158 0.000 2.715 374 S HA 0.692 5.089 4.470 -0.122 0.000 0.307 374 S C -0.740 173.800 174.600 -0.100 0.000 1.119 374 S CA -1.052 57.074 58.200 -0.123 0.000 0.937 374 S CB 2.103 65.241 63.200 -0.103 0.000 1.150 374 S HN 0.710 nan 8.310 nan 0.000 0.521 375 E N -0.579 119.558 120.200 -0.103 0.000 2.433 375 E HA 0.691 4.968 4.350 -0.122 0.000 0.273 375 E C 0.439 176.972 176.600 -0.112 0.000 0.950 375 E CA -0.983 55.363 56.400 -0.091 0.000 0.796 375 E CB 0.831 30.482 29.700 -0.081 0.000 1.330 375 E HN 0.800 nan 8.360 nan 0.000 0.455 376 G N 0.914 109.654 108.800 -0.099 0.000 2.614 376 G HA2 -0.432 3.455 3.960 -0.122 0.000 0.303 376 G HA3 -0.432 3.455 3.960 -0.122 0.000 0.303 376 G C 1.065 175.845 174.900 -0.199 0.000 1.270 376 G CA 1.554 46.574 45.100 -0.133 0.000 0.988 376 G HN 1.218 nan 8.290 nan 0.000 0.551 377 A N -1.126 121.471 122.820 -0.372 0.000 1.940 377 A HA 0.048 4.295 4.320 -0.122 0.000 0.219 377 A C 2.511 179.898 177.584 -0.329 0.000 1.176 377 A CA 2.757 54.356 52.037 -0.730 0.000 0.631 377 A CB -0.369 18.013 19.000 -1.031 0.000 0.814 377 A HN 0.770 nan 8.150 nan 0.000 0.446 378 I N 0.026 120.441 120.570 -0.258 0.000 2.202 378 I HA -0.180 3.916 4.170 -0.122 0.000 0.242 378 I C 2.328 178.422 176.117 -0.039 0.000 1.091 378 I CA 1.767 62.964 61.300 -0.172 0.000 1.368 378 I CB -1.327 36.522 38.000 -0.253 0.000 1.058 378 I HN 0.445 nan 8.210 nan 0.000 0.410 379 K N 1.183 121.551 120.400 -0.054 0.000 2.032 379 K HA -0.228 4.019 4.320 -0.122 0.000 0.209 379 K C 2.093 178.723 176.600 0.049 0.000 1.048 379 K CA 1.676 57.961 56.287 -0.004 0.000 0.927 379 K CB -0.060 32.422 32.500 -0.029 0.000 0.712 379 K HN 0.347 nan 8.250 nan 0.000 0.441 380 Q N 0.497 120.336 119.800 0.064 0.000 2.181 380 Q HA -0.129 4.138 4.340 -0.122 0.000 0.205 380 Q C 2.220 178.346 176.000 0.210 0.000 0.980 380 Q CA 1.406 57.305 55.803 0.160 0.000 0.862 380 Q CB -0.049 28.856 28.738 0.279 0.000 0.905 380 Q HN 0.341 nan 8.270 nan 0.000 0.429 381 L N -0.223 121.141 121.223 0.236 0.000 2.056 381 L HA -0.159 4.108 4.340 -0.122 0.000 0.207 381 L C 2.459 179.356 176.870 0.045 0.000 1.078 381 L CA 0.890 55.851 54.840 0.201 0.000 0.749 381 L CB -0.514 41.699 42.059 0.258 0.000 0.901 381 L HN 0.233 nan 8.230 nan 0.000 0.433 382 A N 0.188 123.072 122.820 0.107 0.000 1.908 382 A HA -0.286 3.961 4.320 -0.122 0.000 0.218 382 A C 2.355 179.963 177.584 0.040 0.000 1.181 382 A CA 2.127 54.258 52.037 0.155 0.000 0.627 382 A CB -0.515 18.667 19.000 0.304 0.000 0.818 382 A HN 0.362 nan 8.150 nan 0.000 0.445 383 K N -0.755 119.680 120.400 0.060 0.000 2.063 383 K HA -0.185 4.062 4.320 -0.122 0.000 0.208 383 K C 1.881 178.490 176.600 0.015 0.000 1.048 383 K CA 1.773 58.087 56.287 0.045 0.000 0.928 383 K CB -0.317 32.214 32.500 0.052 0.000 0.713 383 K HN 0.331 nan 8.250 nan 0.000 0.442 384 L N 0.980 122.203 121.223 -0.000 0.000 2.093 384 L HA -0.127 4.140 4.340 -0.122 0.000 0.208 384 L C 2.107 178.933 176.870 -0.074 0.000 1.085 384 L CA 1.527 56.357 54.840 -0.018 0.000 0.755 384 L CB -0.394 41.662 42.059 -0.005 0.000 0.904 384 L HN 0.268 nan 8.230 nan 0.000 0.435 385 M N -0.928 118.532 119.600 -0.234 0.000 2.080 385 M HA -0.215 4.192 4.480 -0.122 0.000 0.260 385 M C 2.366 178.638 176.300 -0.046 0.000 1.068 385 M CA 1.817 56.891 55.300 -0.378 0.000 1.109 385 M CB -1.382 30.405 32.600 -1.355 0.000 1.342 385 M HN 0.280 nan 8.290 nan 0.000 0.405 386 L N 0.109 121.331 121.223 -0.002 0.000 2.017 386 L HA -0.244 4.023 4.340 -0.122 0.000 0.208 386 L C 2.247 179.214 176.870 0.160 0.000 1.073 386 L CA 1.115 56.075 54.840 0.200 0.000 0.745 386 L CB -0.814 41.338 42.059 0.156 0.000 0.894 386 L HN 0.331 nan 8.230 nan 0.000 0.432 387 N N -0.548 118.216 118.700 0.107 0.000 2.270 387 N HA -0.117 4.550 4.740 -0.122 0.000 0.181 387 N C 2.073 177.682 175.510 0.166 0.000 1.016 387 N CA 1.523 54.662 53.050 0.147 0.000 0.870 387 N CB -0.235 38.302 38.487 0.083 0.000 0.979 387 N HN 0.354 nan 8.380 nan 0.000 0.431 388 S N 0.263 116.012 115.700 0.082 0.000 2.453 388 S HA 0.003 4.400 4.470 -0.122 0.000 0.231 388 S C 1.920 176.536 174.600 0.027 0.000 1.005 388 S CA 0.161 58.385 58.200 0.039 0.000 0.949 388 S CB -0.325 62.888 63.200 0.022 0.000 0.774 388 S HN 0.133 nan 8.310 nan 0.000 0.510 389 L N 1.286 122.536 121.223 0.045 0.000 2.017 389 L HA 0.003 4.269 4.340 -0.122 0.000 0.208 389 L C 2.331 179.235 176.870 0.056 0.000 1.073 389 L CA 1.936 56.770 54.840 -0.011 0.000 0.745 389 L CB -1.331 40.595 42.059 -0.222 0.000 0.894 389 L HN 0.468 nan 8.230 nan 0.000 0.432 390 Y N 0.257 120.516 120.300 -0.069 0.000 2.081 390 Y HA -0.181 4.296 4.550 -0.122 0.000 0.280 390 Y C 2.229 178.186 175.900 0.096 0.000 1.163 390 Y CA 1.895 59.972 58.100 -0.039 0.000 1.135 390 Y CB -1.275 37.212 38.460 0.047 0.000 0.970 390 Y HN 0.152 nan 8.280 nan 0.000 0.498 391 G N 1.028 109.494 108.800 -0.557 0.000 2.440 391 G HA2 -0.264 3.622 3.960 -0.122 0.000 0.218 391 G HA3 -0.264 3.622 3.960 -0.122 0.000 0.218 391 G C 1.767 176.514 174.900 -0.254 0.000 1.154 391 G CA 1.069 45.826 45.100 -0.570 0.000 0.767 391 G HN 0.315 nan 8.290 nan 0.000 0.552 392 K N -0.071 120.265 120.400 -0.106 0.000 2.097 392 K HA -0.005 4.242 4.320 -0.122 0.000 0.206 392 K C 2.181 178.732 176.600 -0.080 0.000 1.049 392 K CA 0.644 56.887 56.287 -0.073 0.000 0.933 392 K CB -0.521 31.946 32.500 -0.056 0.000 0.717 392 K HN 0.392 nan 8.250 nan 0.000 0.442 393 F N 0.921 120.788 119.950 -0.138 0.000 2.216 393 F HA -0.156 4.298 4.527 -0.122 0.000 0.300 393 F C 1.972 177.682 175.800 -0.150 0.000 1.085 393 F CA 1.234 59.175 58.000 -0.098 0.000 1.326 393 F CB -0.197 38.739 39.000 -0.107 0.000 1.027 393 F HN -0.018 nan 8.300 nan 0.000 0.497 394 A N -0.914 121.851 122.820 -0.092 0.000 2.415 394 A HA 0.233 4.480 4.320 -0.122 0.000 0.248 394 A C 0.830 178.322 177.584 -0.154 0.000 1.299 394 A CA -0.169 51.712 52.037 -0.260 0.000 0.899 394 A CB -0.693 18.008 19.000 -0.499 0.000 0.997 394 A HN 0.045 nan 8.150 nan 0.000 0.506 395 S N 2.073 117.711 115.700 -0.103 0.000 2.544 395 S HA -0.004 4.392 4.470 -0.122 0.000 0.290 395 S C 0.454 175.025 174.600 -0.049 0.000 1.276 395 S CA -0.275 57.885 58.200 -0.067 0.000 1.075 395 S CB 0.053 63.210 63.200 -0.070 0.000 0.849 395 S HN 0.617 nan 8.310 nan 0.000 0.494 396 N N 3.443 122.131 118.700 -0.019 0.000 2.483 396 N HA 0.075 4.741 4.740 -0.122 0.000 0.264 396 N C -1.754 173.742 175.510 -0.024 0.000 1.197 396 N CA -1.683 51.361 53.050 -0.011 0.000 0.927 396 N CB 1.032 39.528 38.487 0.014 0.000 1.065 396 N HN 0.204 nan 8.380 nan 0.000 0.461 397 P HA -0.073 nan 4.420 nan 0.000 0.218 397 P C -0.211 177.077 177.300 -0.019 0.000 1.149 397 P CA 0.898 63.983 63.100 -0.025 0.000 0.817 397 P CB 0.111 31.794 31.700 -0.029 0.000 0.785 398 D N 0.304 120.696 120.400 -0.015 0.000 2.349 398 D HA 0.020 4.586 4.640 -0.122 0.000 0.266 398 D C 0.583 176.878 176.300 -0.008 0.000 1.293 398 D CA 0.133 54.128 54.000 -0.008 0.000 0.926 398 D CB 0.370 41.168 40.800 -0.003 0.000 1.090 398 D HN -0.069 nan 8.370 nan 0.000 0.502 399 V N 1.409 121.317 119.914 -0.009 0.000 3.043 399 V HA 0.249 4.296 4.120 -0.122 0.000 0.357 399 V C 0.677 176.771 176.094 0.001 0.000 1.372 399 V CA -0.658 61.635 62.300 -0.012 0.000 1.214 399 V CB -0.512 31.297 31.823 -0.024 0.000 1.224 399 V HN 0.307 nan 8.190 nan 0.000 0.507 400 T N 2.419 116.975 114.554 0.004 0.000 2.934 400 T HA 0.499 4.776 4.350 -0.122 0.000 0.306 400 T C 0.711 175.414 174.700 0.004 0.000 1.042 400 T CA 1.022 63.126 62.100 0.007 0.000 1.145 400 T CB 1.064 69.934 68.868 0.003 0.000 0.982 400 T HN 0.798 nan 8.240 nan 0.000 0.544 401 G N 1.797 110.598 108.800 0.002 0.000 3.140 401 G HA2 0.627 4.514 3.960 -0.122 0.000 0.271 401 G HA3 0.627 4.514 3.960 -0.122 0.000 0.271 401 G C -1.185 173.685 174.900 -0.049 0.000 1.370 401 G CA -0.987 44.106 45.100 -0.011 0.000 1.014 401 G HN 0.563 nan 8.290 nan 0.000 0.541 402 K N -0.300 120.056 120.400 -0.074 0.000 2.156 402 K HA 0.544 4.791 4.320 -0.122 0.000 0.271 402 K C -1.017 175.492 176.600 -0.152 0.000 0.995 402 K CA -0.504 55.736 56.287 -0.079 0.000 0.890 402 K CB 2.330 34.779 32.500 -0.085 0.000 1.073 402 K HN 0.127 nan 8.250 nan 0.000 0.454 403 V N 5.461 125.235 119.914 -0.233 0.000 2.357 403 V HA 0.244 4.291 4.120 -0.122 0.000 0.284 403 V C -2.050 173.880 176.094 -0.274 0.000 1.018 403 V CA -2.053 59.870 62.300 -0.630 0.000 0.841 403 V CB 1.121 32.362 31.823 -0.971 0.000 0.991 403 V HN 0.714 nan 8.190 nan 0.000 0.437 404 P HA 0.378 nan 4.420 nan 0.000 0.277 404 P C -1.457 175.799 177.300 -0.073 0.000 1.240 404 P CA -0.079 62.878 63.100 -0.239 0.000 0.798 404 P CB 0.840 32.516 31.700 -0.040 0.000 0.979 405 Y N -1.069 119.056 120.300 -0.292 0.000 2.624 405 Y HA 0.515 4.989 4.550 -0.127 0.000 0.334 405 Y C -1.907 173.905 175.900 -0.147 0.000 1.155 405 Y CA -1.486 56.532 58.100 -0.136 0.000 1.046 405 Y CB 0.879 39.264 38.460 -0.125 0.000 1.316 405 Y HN 0.188 nan 8.280 nan 0.000 0.457 406 L N 5.466 126.680 121.223 -0.014 0.000 2.255 406 L HA 0.366 4.633 4.340 -0.122 0.000 0.289 406 L C -0.254 176.607 176.870 -0.015 0.000 1.046 406 L CA -0.586 54.192 54.840 -0.102 0.000 0.816 406 L CB 0.779 42.834 42.059 -0.007 0.000 1.197 406 L HN 0.929 nan 8.230 nan 0.000 0.427 407 K N 3.334 123.638 120.400 -0.159 0.000 2.179 407 K HA 0.221 4.468 4.320 -0.122 0.000 0.238 407 K C 0.421 177.029 176.600 0.014 0.000 1.033 407 K CA -0.667 55.636 56.287 0.027 0.000 0.926 407 K CB 1.011 33.511 32.500 -0.001 0.000 1.151 407 K HN 0.495 nan 8.250 nan 0.000 0.492 408 E N 0.652 120.876 120.200 0.040 0.000 2.118 408 E HA -0.224 4.052 4.350 -0.122 0.000 0.195 408 E C 1.306 177.904 176.600 -0.003 0.000 0.992 408 E CA 1.788 58.199 56.400 0.019 0.000 0.804 408 E CB -0.238 29.476 29.700 0.022 0.000 0.741 408 E HN 0.679 nan 8.360 nan 0.000 0.458 409 N N -0.034 118.658 118.700 -0.013 0.000 2.521 409 N HA -0.039 4.628 4.740 -0.122 0.000 0.188 409 N C 1.167 176.654 175.510 -0.039 0.000 1.146 409 N CA 1.083 54.119 53.050 -0.023 0.000 0.893 409 N CB 0.268 38.740 38.487 -0.024 0.000 0.975 409 N HN 0.215 nan 8.380 nan 0.000 0.451 410 G N -1.797 106.974 108.800 -0.048 0.000 2.176 410 G HA2 -0.179 3.707 3.960 -0.122 0.000 0.253 410 G HA3 -0.179 3.707 3.960 -0.122 0.000 0.253 410 G C 0.175 175.018 174.900 -0.096 0.000 0.979 410 G CA 0.253 45.315 45.100 -0.062 0.000 0.641 410 G HN 0.846 nan 8.290 nan 0.000 0.530 411 A N 0.054 122.805 122.820 -0.116 0.000 2.293 411 A HA 0.800 5.047 4.320 -0.122 0.000 0.302 411 A C 0.298 177.738 177.584 -0.240 0.000 1.119 411 A CA -0.530 51.414 52.037 -0.155 0.000 0.823 411 A CB 0.793 19.717 19.000 -0.125 0.000 1.097 411 A HN 0.813 nan 8.150 nan 0.000 0.491 412 L N 1.540 122.599 121.223 -0.272 0.000 2.453 412 L HA 0.446 4.713 4.340 -0.122 0.000 0.272 412 L C 0.959 177.461 176.870 -0.614 0.000 1.182 412 L CA 1.030 55.599 54.840 -0.452 0.000 0.858 412 L CB 0.552 42.393 42.059 -0.365 0.000 1.120 412 L HN 0.838 nan 8.230 nan 0.000 0.474 413 G N 2.451 110.615 108.800 -1.060 0.000 2.644 413 G HA2 0.715 4.602 3.960 -0.122 0.000 0.307 413 G HA3 0.715 4.602 3.960 -0.122 0.000 0.307 413 G C -1.552 172.642 174.900 -1.176 0.000 1.250 413 G CA -0.379 44.105 45.100 -1.028 0.000 0.996 413 G HN 0.278 nan 8.290 nan 0.000 0.489 414 F N -0.930 118.990 119.950 -0.051 0.000 2.588 414 F HA 0.685 5.141 4.527 -0.118 0.000 0.310 414 F C 0.431 176.336 175.800 0.175 0.000 1.082 414 F CA -0.856 57.191 58.000 0.078 0.000 0.929 414 F CB 2.603 41.607 39.000 0.006 0.000 1.254 414 F HN 0.152 nan 8.300 nan 0.000 0.455 415 R N 1.170 121.813 120.500 0.239 0.000 2.744 415 R HA 0.558 4.825 4.340 -0.122 0.000 0.279 415 R C -1.630 174.674 176.300 0.007 0.000 0.977 415 R CA -1.384 54.765 56.100 0.083 0.000 0.906 415 R CB 2.654 32.928 30.300 -0.045 0.000 1.197 415 R HN 0.509 nan 8.270 nan 0.000 0.463 416 L N 2.029 123.248 121.223 -0.006 0.000 2.462 416 L HA 0.195 4.462 4.340 -0.122 0.000 0.272 416 L C 0.617 177.446 176.870 -0.068 0.000 1.166 416 L CA 0.793 55.616 54.840 -0.028 0.000 0.880 416 L CB 0.737 42.789 42.059 -0.013 0.000 1.142 416 L HN 0.789 nan 8.230 nan 0.000 0.473 417 G N 4.046 112.793 108.800 -0.090 0.000 2.611 417 G HA2 0.143 4.030 3.960 -0.122 0.000 0.273 417 G HA3 0.143 4.030 3.960 -0.122 0.000 0.273 417 G C -0.277 174.598 174.900 -0.040 0.000 1.305 417 G CA -0.669 44.368 45.100 -0.105 0.000 1.010 417 G HN 0.643 nan 8.290 nan 0.000 0.509 418 E N 0.193 120.388 120.200 -0.009 0.000 2.383 418 E HA 0.049 4.326 4.350 -0.122 0.000 0.264 418 E C 0.429 177.038 176.600 0.014 0.000 1.050 418 E CA -0.117 56.289 56.400 0.010 0.000 0.896 418 E CB 0.951 30.671 29.700 0.033 0.000 0.982 418 E HN 0.585 nan 8.360 nan 0.000 0.424 419 E N 1.949 122.155 120.200 0.009 0.000 2.480 419 E HA -0.064 4.213 4.350 -0.122 0.000 0.258 419 E C -0.726 175.882 176.600 0.014 0.000 0.984 419 E CA 0.496 56.901 56.400 0.009 0.000 0.930 419 E CB 0.388 30.091 29.700 0.005 0.000 0.936 419 E HN 0.259 nan 8.360 nan 0.000 0.466 420 E N 2.883 123.091 120.200 0.014 0.000 2.238 420 E HA 0.356 4.633 4.350 -0.122 0.000 0.267 420 E C -0.959 175.644 176.600 0.005 0.000 0.887 420 E CA -0.854 55.555 56.400 0.014 0.000 0.769 420 E CB 2.043 31.757 29.700 0.023 0.000 1.187 420 E HN 0.564 nan 8.360 nan 0.000 0.416 421 T N -0.442 114.113 114.554 0.002 0.000 2.900 421 T HA 0.595 4.872 4.350 -0.122 0.000 0.295 421 T C -0.572 174.125 174.700 -0.005 0.000 1.044 421 T CA -1.094 61.004 62.100 -0.004 0.000 0.995 421 T CB 1.777 70.641 68.868 -0.006 0.000 1.072 421 T HN 0.536 nan 8.240 nan 0.000 0.473 422 K N 0.791 121.185 120.400 -0.009 0.000 2.346 422 K HA 0.648 4.895 4.320 -0.122 0.000 0.238 422 K C -1.280 175.317 176.600 -0.006 0.000 1.039 422 K CA -0.982 55.300 56.287 -0.009 0.000 0.861 422 K CB 0.945 33.436 32.500 -0.016 0.000 1.278 422 K HN 0.352 nan 8.250 nan 0.000 0.460 423 D N 2.370 122.771 120.400 0.001 0.000 2.443 423 D HA 0.139 4.706 4.640 -0.122 0.000 0.239 423 D C -2.176 174.130 176.300 0.010 0.000 1.136 423 D CA -0.937 53.071 54.000 0.014 0.000 0.879 423 D CB 0.408 41.225 40.800 0.029 0.000 1.195 423 D HN 0.290 nan 8.370 nan 0.000 0.443 424 P HA -0.027 nan 4.420 nan 0.000 0.267 424 P C 0.612 177.942 177.300 0.050 0.000 1.200 424 P CA -0.296 62.811 63.100 0.012 0.000 0.772 424 P CB 0.766 32.472 31.700 0.011 0.000 0.855 425 V N 1.720 121.650 119.914 0.027 0.000 2.355 425 V HA -0.030 4.017 4.120 -0.122 0.000 0.224 425 V C 0.231 176.434 176.094 0.182 0.000 1.073 425 V CA 1.201 63.532 62.300 0.051 0.000 1.059 425 V CB -0.767 30.996 31.823 -0.100 0.000 0.678 425 V HN 0.479 nan 8.190 nan 0.000 0.479 426 Y N -0.240 120.047 120.300 -0.022 0.000 2.477 426 Y HA 0.301 4.777 4.550 -0.122 0.000 0.332 426 Y C 0.977 176.944 175.900 0.112 0.000 1.151 426 Y CA -0.484 57.680 58.100 0.107 0.000 1.349 426 Y CB 0.884 39.456 38.460 0.188 0.000 1.108 426 Y HN 0.197 nan 8.280 nan 0.000 0.567 427 T N 3.639 118.053 114.554 -0.233 0.000 2.833 427 T HA -0.064 4.213 4.350 -0.122 0.000 0.269 427 T C -1.041 173.470 174.700 -0.315 0.000 1.054 427 T CA 1.486 63.421 62.100 -0.277 0.000 1.135 427 T CB -0.542 68.171 68.868 -0.259 0.000 0.869 427 T HN 0.409 nan 8.240 nan 0.000 0.466 428 P HA -0.054 nan 4.420 nan 0.000 0.217 428 P C 1.647 178.917 177.300 -0.049 0.000 1.148 428 P CA 0.899 63.789 63.100 -0.351 0.000 0.828 428 P CB -0.124 31.128 31.700 -0.746 0.000 0.783 429 M N -1.160 118.474 119.600 0.057 0.000 2.117 429 M HA -0.061 4.345 4.480 -0.122 0.000 0.262 429 M C 2.202 178.573 176.300 0.119 0.000 1.065 429 M CA 2.069 57.480 55.300 0.184 0.000 1.114 429 M CB -1.958 30.748 32.600 0.178 0.000 1.361 429 M HN -0.006 nan 8.290 nan 0.000 0.408 430 G N -0.585 108.234 108.800 0.031 0.000 2.421 430 G HA2 -0.128 3.758 3.960 -0.122 0.000 0.216 430 G HA3 -0.128 3.758 3.960 -0.122 0.000 0.216 430 G C 1.614 176.567 174.900 0.089 0.000 1.171 430 G CA 0.949 46.068 45.100 0.031 0.000 0.775 430 G HN 0.344 nan 8.290 nan 0.000 0.543 431 V N 0.194 120.090 119.914 -0.031 0.000 2.282 431 V HA -0.181 3.866 4.120 -0.122 0.000 0.249 431 V C 2.482 178.492 176.094 -0.139 0.000 1.057 431 V CA 1.866 64.161 62.300 -0.007 0.000 1.032 431 V CB -0.571 31.159 31.823 -0.154 0.000 0.645 431 V HN 0.349 nan 8.190 nan 0.000 0.447 432 F N -1.145 118.781 119.950 -0.040 0.000 2.569 432 F HA 0.145 4.599 4.527 -0.122 0.000 0.295 432 F C 2.024 177.855 175.800 0.052 0.000 1.115 432 F CA 0.693 58.672 58.000 -0.035 0.000 1.450 432 F CB -0.335 38.667 39.000 0.004 0.000 1.107 432 F HN 0.042 nan 8.300 nan 0.000 0.563 433 I N -0.012 120.648 120.570 0.150 0.000 2.179 433 I HA -0.313 3.784 4.170 -0.122 0.000 0.242 433 I C 2.647 178.585 176.117 -0.299 0.000 1.088 433 I CA 1.994 63.265 61.300 -0.047 0.000 1.357 433 I CB -0.683 37.215 38.000 -0.170 0.000 1.051 433 I HN 0.210 nan 8.210 nan 0.000 0.409 434 T N -1.117 113.248 114.554 -0.315 0.000 2.857 434 T HA -0.011 4.266 4.350 -0.122 0.000 0.266 434 T C 1.992 176.569 174.700 -0.207 0.000 1.048 434 T CA 0.804 62.661 62.100 -0.404 0.000 1.139 434 T CB -0.446 68.349 68.868 -0.121 0.000 0.874 434 T HN 0.307 nan 8.240 nan 0.000 0.455 435 A N 0.731 123.448 122.820 -0.172 0.000 1.902 435 A HA 0.014 4.261 4.320 -0.122 0.000 0.217 435 A C 2.138 179.633 177.584 -0.149 0.000 1.181 435 A CA 1.279 53.178 52.037 -0.230 0.000 0.623 435 A CB -1.402 17.333 19.000 -0.443 0.000 0.818 435 A HN 0.747 nan 8.150 nan 0.000 0.443 436 W N -0.518 120.752 121.300 -0.051 0.000 2.388 436 W HA 0.028 4.615 4.660 -0.122 0.000 0.294 436 W C 2.741 179.281 176.519 0.036 0.000 1.212 436 W CA 0.887 58.244 57.345 0.020 0.000 1.271 436 W CB 0.028 29.494 29.460 0.009 0.000 1.126 436 W HN 0.413 nan 8.180 nan 0.000 0.535 437 A N 0.643 123.530 122.820 0.112 0.000 1.877 437 A HA -0.192 4.055 4.320 -0.122 0.000 0.216 437 A C 1.938 179.582 177.584 0.099 0.000 1.186 437 A CA 1.550 53.606 52.037 0.031 0.000 0.620 437 A CB -0.728 18.102 19.000 -0.284 0.000 0.822 437 A HN 0.245 nan 8.150 nan 0.000 0.443 438 R N -2.095 118.435 120.500 0.051 0.000 2.091 438 R HA -0.181 4.086 4.340 -0.122 0.000 0.238 438 R C 2.183 178.470 176.300 -0.022 0.000 1.136 438 R CA 1.796 57.910 56.100 0.023 0.000 0.959 438 R CB -0.627 29.664 30.300 -0.016 0.000 0.856 438 R HN 0.719 nan 8.270 nan 0.000 0.437 439 Y N 1.824 122.091 120.300 -0.055 0.000 2.097 439 Y HA -0.269 4.208 4.550 -0.122 0.000 0.282 439 Y C 2.300 178.239 175.900 0.065 0.000 1.152 439 Y CA 2.129 60.218 58.100 -0.018 0.000 1.136 439 Y CB -0.587 37.906 38.460 0.055 0.000 0.975 439 Y HN -0.056 nan 8.280 nan 0.000 0.498 440 T N -0.412 114.232 114.554 0.151 0.000 2.635 440 T HA -0.223 4.053 4.350 -0.122 0.000 0.267 440 T C 1.746 176.501 174.700 0.092 0.000 1.040 440 T CA 2.402 64.565 62.100 0.105 0.000 1.156 440 T CB -0.791 68.191 68.868 0.191 0.000 0.863 440 T HN 0.445 nan 8.240 nan 0.000 0.430 441 T N 1.841 116.469 114.554 0.124 0.000 2.777 441 T HA 0.083 4.359 4.350 -0.122 0.000 0.266 441 T C 2.033 176.749 174.700 0.026 0.000 1.040 441 T CA 0.870 63.102 62.100 0.220 0.000 1.141 441 T CB -0.377 68.643 68.868 0.253 0.000 0.868 441 T HN 0.307 nan 8.240 nan 0.000 0.444 442 I N 1.193 121.626 120.570 -0.228 0.000 2.315 442 I HA -0.145 3.952 4.170 -0.122 0.000 0.248 442 I C 2.652 178.603 176.117 -0.276 0.000 1.117 442 I CA 1.002 62.032 61.300 -0.451 0.000 1.404 442 I CB -0.588 36.951 38.000 -0.769 0.000 1.071 442 I HN 0.237 nan 8.210 nan 0.000 0.419 443 T N 0.802 115.174 114.554 -0.302 0.000 2.746 443 T HA -0.153 4.123 4.350 -0.122 0.000 0.267 443 T C 2.074 176.681 174.700 -0.154 0.000 1.039 443 T CA 1.469 63.408 62.100 -0.269 0.000 1.142 443 T CB -0.282 68.290 68.868 -0.493 0.000 0.866 443 T HN 0.471 nan 8.240 nan 0.000 0.444 444 A N 1.513 124.269 122.820 -0.107 0.000 1.873 444 A HA 0.224 4.471 4.320 -0.122 0.000 0.215 444 A C 2.685 180.189 177.584 -0.134 0.000 1.186 444 A CA 1.739 53.691 52.037 -0.143 0.000 0.616 444 A CB -1.209 17.691 19.000 -0.167 0.000 0.823 444 A HN 0.490 nan 8.150 nan 0.000 0.442 445 A N -0.866 121.921 122.820 -0.054 0.000 1.883 445 A HA -0.261 3.986 4.320 -0.122 0.000 0.217 445 A C 2.169 179.774 177.584 0.035 0.000 1.186 445 A CA 2.319 54.370 52.037 0.024 0.000 0.624 445 A CB -0.588 18.467 19.000 0.092 0.000 0.822 445 A HN 0.540 nan 8.150 nan 0.000 0.444 446 Q N -0.253 119.536 119.800 -0.017 0.000 2.124 446 Q HA 0.001 4.267 4.340 -0.122 0.000 0.202 446 Q C 1.965 177.937 176.000 -0.046 0.000 0.977 446 Q CA 2.043 57.836 55.803 -0.017 0.000 0.850 446 Q CB -0.619 28.084 28.738 -0.058 0.000 0.901 446 Q HN 0.570 nan 8.270 nan 0.000 0.429 447 A N -1.189 121.586 122.820 -0.075 0.000 2.067 447 A HA -0.084 4.162 4.320 -0.122 0.000 0.219 447 A C 1.651 179.201 177.584 -0.057 0.000 1.158 447 A CA 1.184 53.168 52.037 -0.087 0.000 0.661 447 A CB -0.403 18.529 19.000 -0.114 0.000 0.801 447 A HN 0.501 nan 8.150 nan 0.000 0.452 448 C N -1.202 118.077 119.300 -0.034 0.000 2.492 448 C HA 0.279 4.666 4.460 -0.122 0.000 0.317 448 C C 1.608 176.643 174.990 0.075 0.000 1.347 448 C CA -0.704 58.306 59.018 -0.013 0.000 1.759 448 C CB -2.577 25.125 27.740 -0.063 0.000 2.127 448 C HN 0.674 nan 8.230 nan 0.000 0.579 449 Y N 3.592 123.875 120.300 -0.029 0.000 2.193 449 Y HA -0.253 4.224 4.550 -0.122 0.000 0.285 449 Y C 2.210 178.151 175.900 0.067 0.000 1.166 449 Y CA 2.484 60.592 58.100 0.015 0.000 1.181 449 Y CB -0.096 38.324 38.460 -0.066 0.000 0.976 449 Y HN 0.525 nan 8.280 nan 0.000 0.520 450 D N -0.670 119.774 120.400 0.074 0.000 2.264 450 D HA -0.165 4.402 4.640 -0.122 0.000 0.208 450 D C 1.573 177.900 176.300 0.046 0.000 0.966 450 D CA 1.333 55.349 54.000 0.026 0.000 0.864 450 D CB -0.415 40.418 40.800 0.054 0.000 0.933 450 D HN 0.430 nan 8.370 nan 0.000 0.499 451 R N -1.085 119.444 120.500 0.048 0.000 2.487 451 R HA 0.268 4.535 4.340 -0.122 0.000 0.272 451 R C 0.100 176.409 176.300 0.014 0.000 0.928 451 R CA -0.684 55.448 56.100 0.053 0.000 1.077 451 R CB 0.724 31.030 30.300 0.010 0.000 1.265 451 R HN 0.054 nan 8.270 nan 0.000 0.537 452 I N 1.445 122.049 120.570 0.056 0.000 2.517 452 I HA 0.004 4.101 4.170 -0.122 0.000 0.285 452 I C 0.873 176.995 176.117 0.007 0.000 1.106 452 I CA 0.292 61.637 61.300 0.076 0.000 1.402 452 I CB 0.556 38.686 38.000 0.216 0.000 1.399 452 I HN 0.069 nan 8.210 nan 0.000 0.535 453 I N 7.130 127.568 120.570 -0.221 0.000 2.685 453 I HA 0.113 4.210 4.170 -0.122 0.000 0.251 453 I C -0.437 175.455 176.117 -0.376 0.000 1.102 453 I CA 0.132 61.130 61.300 -0.502 0.000 1.442 453 I CB -0.008 37.481 38.000 -0.851 0.000 1.194 453 I HN 0.539 nan 8.210 nan 0.000 0.448 454 Y N -0.004 120.047 120.300 -0.415 0.000 2.558 454 Y HA 0.491 4.967 4.550 -0.122 0.000 0.333 454 Y C -1.549 174.294 175.900 -0.095 0.000 1.125 454 Y CA -1.601 56.226 58.100 -0.454 0.000 1.039 454 Y CB 1.595 39.500 38.460 -0.925 0.000 1.331 454 Y HN -0.089 nan 8.280 nan 0.000 0.456 455 C N 3.662 122.588 119.300 -0.624 0.000 2.547 455 C HA 0.551 4.937 4.460 -0.122 0.000 0.313 455 C C -1.266 173.305 174.990 -0.699 0.000 1.191 455 C CA -0.677 58.159 59.018 -0.303 0.000 1.474 455 C CB 1.484 29.334 27.740 0.184 0.000 2.081 455 C HN 0.751 nan 8.230 nan 0.000 0.476 456 D N 1.236 121.513 120.400 -0.204 0.000 2.375 456 D HA 0.407 4.974 4.640 -0.122 0.000 0.259 456 D C 0.709 177.087 176.300 0.130 0.000 1.235 456 D CA 0.346 54.321 54.000 -0.042 0.000 0.924 456 D CB 0.797 41.683 40.800 0.144 0.000 1.143 456 D HN 0.790 nan 8.370 nan 0.000 0.529 457 T N 1.996 116.646 114.554 0.160 0.000 13.029 457 T HA -0.256 4.021 4.350 -0.122 0.000 0.417 457 T C 0.509 175.357 174.700 0.246 0.000 1.457 457 T CA 1.691 63.924 62.100 0.222 0.000 2.388 457 T CB -1.030 67.934 68.868 0.161 0.000 2.799 457 T HN 0.605 nan 8.240 nan 0.000 0.661 458 D N 1.011 121.537 120.400 0.210 0.000 2.740 458 D HA 0.335 4.902 4.640 -0.122 0.000 0.305 458 D C -0.139 176.307 176.300 0.244 0.000 1.583 458 D CA 0.518 54.614 54.000 0.159 0.000 0.790 458 D CB -0.127 40.701 40.800 0.047 0.000 1.187 458 D HN 0.708 nan 8.370 nan 0.000 0.447 459 S N 0.298 116.228 115.700 0.383 0.000 2.568 459 S HA 0.784 5.181 4.470 -0.122 0.000 0.293 459 S C -0.080 174.848 174.600 0.546 0.000 1.089 459 S CA -0.960 57.548 58.200 0.513 0.000 0.945 459 S CB 1.889 65.363 63.200 0.457 0.000 1.077 459 S HN 0.360 nan 8.310 nan 0.000 0.485 460 I N -0.439 120.449 120.570 0.531 0.000 2.436 460 I HA 0.550 4.647 4.170 -0.122 0.000 0.289 460 I C -0.886 175.449 176.117 0.363 0.000 1.010 460 I CA -0.776 60.749 61.300 0.374 0.000 1.098 460 I CB 1.491 39.568 38.000 0.129 0.000 1.266 460 I HN 0.686 nan 8.210 nan 0.000 0.434 461 H N 6.976 126.142 119.070 0.161 0.000 2.504 461 H HA 0.594 5.076 4.556 -0.122 0.000 0.322 461 H C -0.901 174.438 175.328 0.019 0.000 1.055 461 H CA -0.700 55.428 56.048 0.133 0.000 1.231 461 H CB 2.130 31.942 29.762 0.082 0.000 1.417 461 H HN 0.450 nan 8.280 nan 0.000 0.472 462 L N 2.516 123.806 121.223 0.111 0.000 2.354 462 L HA 0.287 4.554 4.340 -0.122 0.000 0.269 462 L C 0.781 177.607 176.870 -0.075 0.000 1.005 462 L CA -1.077 53.759 54.840 -0.007 0.000 0.819 462 L CB 2.135 44.210 42.059 0.026 0.000 1.311 462 L HN 0.610 nan 8.230 nan 0.000 0.423 463 T N -0.801 113.675 114.554 -0.129 0.000 2.898 463 T HA 0.560 4.837 4.350 -0.122 0.000 0.301 463 T C 0.510 175.174 174.700 -0.061 0.000 1.049 463 T CA 0.213 62.262 62.100 -0.085 0.000 1.095 463 T CB 1.316 70.171 68.868 -0.022 0.000 0.976 463 T HN 1.162 nan 8.240 nan 0.000 0.539 464 G N 1.196 109.960 108.800 -0.059 0.000 2.814 464 G HA2 -0.040 3.846 3.960 -0.122 0.000 0.677 464 G HA3 -0.040 3.846 3.960 -0.122 0.000 0.677 464 G C 0.371 175.214 174.900 -0.095 0.000 1.429 464 G CA 0.145 45.213 45.100 -0.053 0.000 0.868 464 G HN 1.886 nan 8.290 nan 0.000 0.553 465 T N -2.844 111.666 114.554 -0.073 0.000 3.084 465 T HA 0.470 4.747 4.350 -0.122 0.000 0.270 465 T C 0.571 175.236 174.700 -0.057 0.000 1.008 465 T CA 0.898 62.948 62.100 -0.083 0.000 0.900 465 T CB 0.057 68.876 68.868 -0.081 0.000 1.084 465 T HN 1.054 nan 8.240 nan 0.000 0.538 466 E N 1.515 121.690 120.200 -0.041 0.000 2.266 466 E HA 0.556 4.832 4.350 -0.122 0.000 0.277 466 E C -0.621 175.962 176.600 -0.030 0.000 1.018 466 E CA -1.034 55.345 56.400 -0.034 0.000 0.840 466 E CB 1.031 30.711 29.700 -0.033 0.000 1.082 466 E HN 0.317 nan 8.360 nan 0.000 0.395 467 I N 3.997 124.547 120.570 -0.034 0.000 2.598 467 I HA 0.087 4.184 4.170 -0.122 0.000 0.284 467 I C -1.671 174.351 176.117 -0.159 0.000 1.140 467 I CA -1.758 59.491 61.300 -0.085 0.000 1.420 467 I CB 0.102 38.053 38.000 -0.082 0.000 1.387 467 I HN 0.460 nan 8.210 nan 0.000 0.553 468 P HA 0.099 nan 4.420 nan 0.000 0.272 468 P C -0.418 176.746 177.300 -0.228 0.000 1.223 468 P CA -0.183 62.783 63.100 -0.223 0.000 0.784 468 P CB 0.875 32.413 31.700 -0.270 0.000 0.923 469 D N 0.266 120.569 120.400 -0.162 0.000 2.224 469 D HA -0.115 4.451 4.640 -0.122 0.000 0.205 469 D C 1.747 177.954 176.300 -0.155 0.000 0.965 469 D CA 0.557 54.476 54.000 -0.135 0.000 0.852 469 D CB -0.275 40.470 40.800 -0.092 0.000 0.947 469 D HN 0.068 nan 8.370 nan 0.000 0.494 470 V N 1.048 120.849 119.914 -0.189 0.000 2.469 470 V HA -0.165 3.882 4.120 -0.122 0.000 0.251 470 V C 1.553 177.503 176.094 -0.240 0.000 1.064 470 V CA 1.594 63.776 62.300 -0.195 0.000 1.066 470 V CB -0.216 31.479 31.823 -0.213 0.000 0.667 470 V HN 0.407 nan 8.190 nan 0.000 0.461 471 I N -2.751 117.612 120.570 -0.346 0.000 4.240 471 I HA 0.227 4.324 4.170 -0.122 0.000 0.331 471 I C 1.896 177.859 176.117 -0.257 0.000 1.381 471 I CA 0.400 61.474 61.300 -0.378 0.000 1.136 471 I CB -0.294 37.232 38.000 -0.790 0.000 1.137 471 I HN 0.202 nan 8.210 nan 0.000 0.411 472 K N 0.820 121.093 120.400 -0.212 0.000 2.211 472 K HA -0.132 4.114 4.320 -0.122 0.000 0.204 472 K C 0.688 177.261 176.600 -0.045 0.000 1.047 472 K CA 1.863 58.071 56.287 -0.131 0.000 0.935 472 K CB -0.291 32.145 32.500 -0.106 0.000 0.728 472 K HN 0.295 nan 8.250 nan 0.000 0.452 473 D N 1.130 121.505 120.400 -0.041 0.000 2.339 473 D HA 0.078 4.645 4.640 -0.122 0.000 0.217 473 D C 1.045 177.360 176.300 0.026 0.000 1.050 473 D CA 0.499 54.502 54.000 0.006 0.000 0.856 473 D CB 0.368 41.163 40.800 -0.008 0.000 0.922 473 D HN 0.566 nan 8.370 nan 0.000 0.518 474 I N -2.218 118.348 120.570 -0.007 0.000 3.326 474 I HA 0.271 4.368 4.170 -0.122 0.000 0.336 474 I C -0.607 175.649 176.117 0.232 0.000 1.543 474 I CA -0.504 60.745 61.300 -0.084 0.000 1.013 474 I CB 0.776 38.595 38.000 -0.303 0.000 1.468 474 I HN -0.421 nan 8.210 nan 0.000 0.515 475 V N 2.208 122.292 119.914 0.283 0.000 2.383 475 V HA 0.491 4.537 4.120 -0.122 0.000 0.275 475 V C -0.489 175.829 176.094 0.373 0.000 1.036 475 V CA 0.090 62.599 62.300 0.348 0.000 0.889 475 V CB 1.229 33.204 31.823 0.254 0.000 0.985 475 V HN 0.458 nan 8.190 nan 0.000 0.459 476 D N 6.230 126.850 120.400 0.366 0.000 2.886 476 D HA 0.275 4.842 4.640 -0.122 0.000 0.216 476 D C -2.358 174.032 176.300 0.150 0.000 1.256 476 D CA -1.110 53.002 54.000 0.186 0.000 0.844 476 D CB 3.484 44.275 40.800 -0.014 0.000 1.669 476 D HN 0.222 nan 8.370 nan 0.000 0.513 477 P HA 0.021 nan 4.420 nan 0.000 0.226 477 P C 0.567 177.885 177.300 0.030 0.000 1.153 477 P CA 0.857 63.998 63.100 0.069 0.000 0.777 477 P CB 0.854 32.577 31.700 0.039 0.000 0.794 478 K N -1.256 119.137 120.400 -0.012 0.000 2.567 478 K HA 0.148 4.394 4.320 -0.122 0.000 0.199 478 K C 0.580 177.139 176.600 -0.068 0.000 1.412 478 K CA -0.175 56.088 56.287 -0.041 0.000 1.020 478 K CB 0.472 32.934 32.500 -0.064 0.000 1.487 478 K HN -0.047 nan 8.250 nan 0.000 0.531 479 K N 2.245 122.555 120.400 -0.150 0.000 2.484 479 K HA -0.026 4.221 4.320 -0.122 0.000 0.280 479 K C -0.178 176.383 176.600 -0.065 0.000 1.013 479 K CA -0.199 55.947 56.287 -0.237 0.000 1.029 479 K CB 0.333 32.412 32.500 -0.702 0.000 0.902 479 K HN -0.043 nan 8.250 nan 0.000 0.481 480 L N 2.828 124.021 121.223 -0.050 0.000 2.628 480 L HA -0.015 4.252 4.340 -0.122 0.000 0.274 480 L C 1.161 178.091 176.870 0.100 0.000 1.209 480 L CA 1.854 56.685 54.840 -0.016 0.000 0.930 480 L CB -0.178 41.802 42.059 -0.132 0.000 1.183 480 L HN 0.943 nan 8.230 nan 0.000 0.492 481 G N 2.209 111.041 108.800 0.053 0.000 2.205 481 G HA2 -0.335 3.552 3.960 -0.122 0.000 0.261 481 G HA3 -0.335 3.552 3.960 -0.122 0.000 0.261 481 G C 0.165 175.057 174.900 -0.014 0.000 0.980 481 G CA 0.323 45.424 45.100 0.002 0.000 0.632 481 G HN 0.612 nan 8.290 nan 0.000 0.533 482 Y N -0.727 119.521 120.300 -0.086 0.000 2.299 482 Y HA 0.557 5.033 4.550 -0.122 0.000 0.335 482 Y C 0.627 176.488 175.900 -0.065 0.000 1.287 482 Y CA -0.960 57.137 58.100 -0.005 0.000 1.424 482 Y CB 0.402 38.900 38.460 0.064 0.000 1.326 482 Y HN 0.168 nan 8.280 nan 0.000 0.567 483 W N 1.233 122.659 121.300 0.210 0.000 2.332 483 W HA 0.628 5.214 4.660 -0.122 0.000 0.306 483 W C -0.333 176.371 176.519 0.308 0.000 1.149 483 W CA -0.705 56.772 57.345 0.220 0.000 1.271 483 W CB 0.627 30.168 29.460 0.135 0.000 1.243 483 W HN 0.542 nan 8.180 nan 0.000 0.459 484 A N 3.128 126.212 122.820 0.440 0.000 2.366 484 A HA 0.129 4.375 4.320 -0.122 0.000 0.272 484 A C -0.342 177.498 177.584 0.426 0.000 1.135 484 A CA -0.499 51.749 52.037 0.352 0.000 0.804 484 A CB -0.099 19.017 19.000 0.193 0.000 1.064 484 A HN 0.759 nan 8.150 nan 0.000 0.499 485 H N 2.248 121.443 119.070 0.208 0.000 3.232 485 H HA 0.053 4.535 4.556 -0.122 0.000 0.254 485 H C 0.999 176.241 175.328 -0.143 0.000 1.213 485 H CA 0.297 56.250 56.048 -0.157 0.000 1.503 485 H CB 0.361 30.060 29.762 -0.106 0.000 1.563 485 H HN 0.973 nan 8.280 nan 0.000 0.490 486 E N 3.471 123.635 120.200 -0.059 0.000 2.046 486 E HA -0.084 4.193 4.350 -0.122 0.000 0.190 486 E C -0.214 176.277 176.600 -0.181 0.000 0.982 486 E CA 0.822 57.178 56.400 -0.073 0.000 0.800 486 E CB 0.352 30.054 29.700 0.004 0.000 0.756 486 E HN 0.637 nan 8.360 nan 0.000 0.449 487 S N -1.442 114.122 115.700 -0.227 0.000 2.587 487 S HA 0.383 4.780 4.470 -0.122 0.000 0.269 487 S C -0.890 173.638 174.600 -0.121 0.000 1.154 487 S CA -1.016 57.062 58.200 -0.202 0.000 0.824 487 S CB 1.954 65.139 63.200 -0.024 0.000 1.118 487 S HN -0.026 nan 8.310 nan 0.000 0.462 488 T N 2.490 117.018 114.554 -0.043 0.000 2.824 488 T HA 0.709 4.986 4.350 -0.122 0.000 0.282 488 T C -0.948 173.836 174.700 0.141 0.000 0.993 488 T CA -0.510 61.604 62.100 0.024 0.000 0.967 488 T CB 0.477 69.403 68.868 0.097 0.000 0.960 488 T HN 0.672 nan 8.240 nan 0.000 0.441 489 F N 0.565 120.573 119.950 0.095 0.000 2.538 489 F HA 0.713 5.166 4.527 -0.122 0.000 0.325 489 F C 0.974 176.675 175.800 -0.165 0.000 1.066 489 F CA -1.631 56.310 58.000 -0.099 0.000 0.946 489 F CB 1.563 40.533 39.000 -0.050 0.000 1.199 489 F HN 0.465 nan 8.300 nan 0.000 0.473 490 K N 0.819 121.041 120.400 -0.297 0.000 2.137 490 K HA 0.176 4.422 4.320 -0.122 0.000 0.202 490 K C -0.112 176.526 176.600 0.063 0.000 1.052 490 K CA 0.706 56.827 56.287 -0.277 0.000 0.961 490 K CB 0.300 32.425 32.500 -0.624 0.000 0.741 490 K HN 0.907 nan 8.250 nan 0.000 0.452 491 R N -1.441 119.139 120.500 0.132 0.000 2.734 491 R HA 0.700 4.967 4.340 -0.122 0.000 0.271 491 R C -1.792 174.616 176.300 0.180 0.000 1.021 491 R CA -1.036 55.163 56.100 0.164 0.000 0.893 491 R CB 1.646 31.879 30.300 -0.112 0.000 1.244 491 R HN -0.002 nan 8.270 nan 0.000 0.464 492 A N 0.944 123.875 122.820 0.185 0.000 2.602 492 A HA 0.781 5.028 4.320 -0.122 0.000 0.290 492 A C -1.640 176.007 177.584 0.105 0.000 1.114 492 A CA -0.889 51.111 52.037 -0.063 0.000 0.683 492 A CB 2.312 20.876 19.000 -0.726 0.000 1.281 492 A HN 0.727 nan 8.150 nan 0.000 0.416 493 K N 0.358 120.638 120.400 -0.200 0.000 2.565 493 K HA 0.581 4.828 4.320 -0.122 0.000 0.251 493 K C -2.435 174.057 176.600 -0.180 0.000 0.956 493 K CA -0.314 55.949 56.287 -0.040 0.000 0.809 493 K CB 1.263 33.761 32.500 -0.004 0.000 1.267 493 K HN 0.610 nan 8.250 nan 0.000 0.438 494 Y N 4.947 125.245 120.300 -0.003 0.000 2.345 494 Y HA 0.292 4.769 4.550 -0.122 0.000 0.331 494 Y C 0.689 176.574 175.900 -0.026 0.000 0.959 494 Y CA -0.743 57.327 58.100 -0.051 0.000 1.204 494 Y CB 1.332 39.662 38.460 -0.217 0.000 1.135 494 Y HN 0.477 nan 8.280 nan 0.000 0.477 495 L N 3.086 124.354 121.223 0.075 0.000 2.202 495 L HA 0.222 4.488 4.340 -0.122 0.000 0.205 495 L C 0.829 177.698 176.870 -0.003 0.000 1.083 495 L CA 0.813 55.631 54.840 -0.037 0.000 0.790 495 L CB 0.090 42.004 42.059 -0.242 0.000 0.942 495 L HN 0.631 nan 8.230 nan 0.000 0.452 496 R N -1.482 119.037 120.500 0.031 0.000 2.855 496 R HA 0.232 4.499 4.340 -0.122 0.000 0.274 496 R C -1.289 175.083 176.300 0.120 0.000 0.997 496 R CA -0.884 55.250 56.100 0.057 0.000 0.856 496 R CB 0.553 30.873 30.300 0.034 0.000 1.378 496 R HN -0.182 nan 8.270 nan 0.000 0.462 497 Q N 1.401 121.303 119.800 0.171 0.000 2.286 497 Q HA 0.101 4.368 4.340 -0.122 0.000 0.290 497 Q C -0.583 175.563 176.000 0.244 0.000 1.049 497 Q CA 0.702 56.676 55.803 0.284 0.000 0.923 497 Q CB 0.446 29.315 28.738 0.219 0.000 1.183 497 Q HN 0.526 nan 8.270 nan 0.000 0.383 498 K N 0.255 120.867 120.400 0.353 0.000 3.088 498 K HA -0.182 4.064 4.320 -0.122 0.000 0.273 498 K C -0.903 175.755 176.600 0.097 0.000 1.111 498 K CA 0.879 57.319 56.287 0.256 0.000 0.803 498 K CB -1.809 30.804 32.500 0.188 0.000 1.226 498 K HN 0.631 nan 8.250 nan 0.000 0.485 499 T N 0.636 115.251 114.554 0.102 0.000 3.103 499 T HA 0.451 4.728 4.350 -0.122 0.000 0.352 499 T C -1.023 173.765 174.700 0.148 0.000 1.048 499 T CA -0.794 61.354 62.100 0.080 0.000 1.175 499 T CB 0.205 69.120 68.868 0.079 0.000 1.029 499 T HN 0.315 nan 8.240 nan 0.000 0.498 500 Y N 1.067 121.277 120.300 -0.151 0.000 2.624 500 Y HA 0.811 5.287 4.550 -0.122 0.000 0.334 500 Y C -1.593 173.782 175.900 -0.875 0.000 1.155 500 Y CA -1.966 55.825 58.100 -0.515 0.000 1.046 500 Y CB 1.046 38.862 38.460 -1.074 0.000 1.316 500 Y HN 0.525 nan 8.280 nan 0.000 0.457 501 I N 0.101 120.126 120.570 -0.908 0.000 2.785 501 I HA 0.812 4.909 4.170 -0.122 0.000 0.302 501 I C -1.467 174.220 176.117 -0.716 0.000 1.069 501 I CA -1.179 59.482 61.300 -1.064 0.000 1.045 501 I CB 2.590 39.738 38.000 -1.421 0.000 1.236 501 I HN 0.798 nan 8.210 nan 0.000 0.429 502 Q N 2.646 122.109 119.800 -0.562 0.000 2.345 502 Q HA 0.387 4.654 4.340 -0.122 0.000 0.275 502 Q C -1.854 174.116 176.000 -0.050 0.000 1.063 502 Q CA -0.842 54.779 55.803 -0.304 0.000 0.819 502 Q CB 2.965 31.498 28.738 -0.341 0.000 1.356 502 Q HN 0.545 nan 8.270 nan 0.000 0.418 503 D N 2.432 122.912 120.400 0.132 0.000 2.428 503 D HA 0.358 4.925 4.640 -0.122 0.000 0.221 503 D C -0.711 175.554 176.300 -0.059 0.000 1.123 503 D CA -0.047 54.008 54.000 0.092 0.000 0.869 503 D CB 0.673 41.489 40.800 0.026 0.000 1.032 503 D HN 0.349 nan 8.370 nan 0.000 0.506 504 I N 2.732 123.271 120.570 -0.051 0.000 2.353 504 I HA 0.145 4.242 4.170 -0.122 0.000 0.293 504 I C 0.026 176.071 176.117 -0.120 0.000 0.992 504 I CA -0.898 60.371 61.300 -0.052 0.000 1.268 504 I CB 0.714 38.721 38.000 0.012 0.000 1.387 504 I HN 0.173 nan 8.210 nan 0.000 0.478 505 Y N 6.459 126.725 120.300 -0.056 0.000 2.544 505 Y HA 0.206 4.683 4.550 -0.122 0.000 0.330 505 Y C 0.398 176.295 175.900 -0.005 0.000 1.136 505 Y CA 0.210 58.239 58.100 -0.120 0.000 1.417 505 Y CB 0.277 38.603 38.460 -0.224 0.000 1.229 505 Y HN 0.322 nan 8.280 nan 0.000 0.532 506 M N 3.287 123.029 119.600 0.237 0.000 2.644 506 M HA 0.445 4.852 4.480 -0.122 0.000 0.304 506 M C -0.826 175.587 176.300 0.188 0.000 1.215 506 M CA -1.134 54.263 55.300 0.162 0.000 0.871 506 M CB 2.571 35.235 32.600 0.106 0.000 1.740 506 M HN 0.516 nan 8.290 nan 0.000 0.464 507 K N 0.949 121.414 120.400 0.109 0.000 2.427 507 K HA 0.352 4.599 4.320 -0.122 0.000 0.252 507 K C -1.083 175.543 176.600 0.043 0.000 0.931 507 K CA -0.450 55.884 56.287 0.079 0.000 0.793 507 K CB 2.083 34.622 32.500 0.064 0.000 1.211 507 K HN 0.534 nan 8.250 nan 0.000 0.426 508 E N 3.078 123.296 120.200 0.029 0.000 2.167 508 E HA 0.339 4.615 4.350 -0.122 0.000 0.284 508 E C -1.143 175.462 176.600 0.007 0.000 1.016 508 E CA -0.337 56.072 56.400 0.016 0.000 0.817 508 E CB 1.266 30.972 29.700 0.011 0.000 1.080 508 E HN 0.403 nan 8.360 nan 0.000 0.397 515 E N 0.524 120.712 120.200 -0.020 0.000 2.415 515 E HA 0.474 4.751 4.350 -0.122 0.000 0.263 515 E C 0.264 176.854 176.600 -0.017 0.000 0.995 515 E CA 0.811 57.187 56.400 -0.040 0.000 0.915 515 E CB 0.990 30.622 29.700 -0.114 0.000 0.951 515 E HN 1.169 nan 8.360 nan 0.000 0.449 516 G N 2.095 110.911 108.800 0.028 0.000 2.887 516 G HA2 0.472 4.359 3.960 -0.122 0.000 0.277 516 G HA3 0.472 4.359 3.960 -0.122 0.000 0.277 516 G C -1.037 173.879 174.900 0.027 0.000 1.346 516 G CA -0.329 44.814 45.100 0.072 0.000 1.058 516 G HN 0.488 nan 8.290 nan 0.000 0.535 517 S N -1.463 114.227 115.700 -0.016 0.000 2.556 517 S HA 0.586 4.983 4.470 -0.122 0.000 0.271 517 S C -2.248 172.063 174.600 -0.481 0.000 1.135 517 S CA -1.024 57.063 58.200 -0.188 0.000 0.858 517 S CB 2.008 65.163 63.200 -0.076 0.000 1.114 517 S HN 0.109 nan 8.310 nan 0.000 0.468 518 P HA -0.104 nan 4.420 nan 0.000 0.218 518 P C 0.734 177.899 177.300 -0.225 0.000 1.146 518 P CA 1.373 63.914 63.100 -0.931 0.000 0.813 518 P CB -0.038 31.308 31.700 -0.591 0.000 0.778 519 D N -0.383 119.950 120.400 -0.112 0.000 2.146 519 D HA -0.082 4.484 4.640 -0.122 0.000 0.209 519 D C 0.474 176.803 176.300 0.049 0.000 0.973 519 D CA 0.961 54.957 54.000 -0.005 0.000 0.860 519 D CB -1.027 39.759 40.800 -0.022 0.000 1.015 519 D HN 0.225 nan 8.370 nan 0.000 0.465 520 D N 0.191 120.616 120.400 0.042 0.000 2.473 520 D HA 0.215 4.782 4.640 -0.122 0.000 0.226 520 D C -0.763 175.623 176.300 0.143 0.000 1.089 520 D CA -0.840 53.190 54.000 0.049 0.000 0.883 520 D CB 0.168 40.978 40.800 0.016 0.000 1.029 520 D HN 0.338 nan 8.370 nan 0.000 0.517 521 Y N -0.936 119.356 120.300 -0.013 0.000 2.544 521 Y HA 0.512 4.989 4.550 -0.122 0.000 0.342 521 Y C 0.386 176.316 175.900 0.050 0.000 1.062 521 Y CA -0.835 57.290 58.100 0.042 0.000 1.023 521 Y CB 1.320 39.857 38.460 0.128 0.000 1.308 521 Y HN 0.074 nan 8.280 nan 0.000 0.457 522 T N -2.564 112.006 114.554 0.027 0.000 2.978 522 T HA 0.335 4.612 4.350 -0.122 0.000 0.248 522 T C -0.297 174.433 174.700 0.049 0.000 1.018 522 T CA 0.416 62.482 62.100 -0.057 0.000 1.026 522 T CB 0.224 69.082 68.868 -0.017 0.000 1.032 522 T HN 0.627 nan 8.240 nan 0.000 0.485 523 D N 0.597 121.119 120.400 0.204 0.000 2.601 523 D HA 0.471 5.038 4.640 -0.122 0.000 0.230 523 D C -1.105 175.355 176.300 0.267 0.000 1.106 523 D CA -0.586 53.530 54.000 0.194 0.000 0.873 523 D CB 2.434 43.300 40.800 0.110 0.000 1.515 523 D HN 0.070 nan 8.370 nan 0.000 0.468 524 I N 1.509 122.181 120.570 0.171 0.000 2.382 524 I HA 0.178 4.274 4.170 -0.122 0.000 0.286 524 I C 0.215 176.370 176.117 0.064 0.000 1.002 524 I CA -0.544 60.802 61.300 0.076 0.000 1.135 524 I CB 1.487 39.504 38.000 0.029 0.000 1.288 524 I HN 0.167 nan 8.210 nan 0.000 0.448 525 K N 7.278 127.706 120.400 0.047 0.000 2.263 525 K HA 0.283 4.530 4.320 -0.122 0.000 0.272 525 K C -1.084 175.565 176.600 0.082 0.000 1.033 525 K CA -0.447 55.875 56.287 0.059 0.000 0.884 525 K CB 0.975 33.492 32.500 0.028 0.000 1.107 525 K HN 0.300 nan 8.250 nan 0.000 0.460 526 F N 3.676 123.601 119.950 -0.043 0.000 2.472 526 F HA 0.187 4.641 4.527 -0.122 0.000 0.364 526 F C -0.267 175.467 175.800 -0.111 0.000 1.090 526 F CA 0.215 58.179 58.000 -0.059 0.000 1.188 526 F CB 1.024 40.000 39.000 -0.040 0.000 1.105 526 F HN 0.448 nan 8.300 nan 0.000 0.536 527 S N 5.762 121.038 115.700 -0.706 0.000 2.519 527 S HA 0.740 5.137 4.470 -0.122 0.000 0.309 527 S C -1.429 172.588 174.600 -0.971 0.000 1.100 527 S CA -0.621 57.192 58.200 -0.645 0.000 1.059 527 S CB 0.959 63.948 63.200 -0.352 0.000 1.008 527 S HN 0.437 nan 8.310 nan 0.000 0.478 528 V N 6.104 125.510 119.914 -0.846 0.000 2.417 528 V HA 0.589 4.635 4.120 -0.122 0.000 0.291 528 V C -0.524 175.153 176.094 -0.695 0.000 1.024 528 V CA -0.804 60.967 62.300 -0.882 0.000 0.861 528 V CB 1.722 33.107 31.823 -0.730 0.000 0.985 528 V HN 0.714 nan 8.190 nan 0.000 0.436 529 K N 3.149 123.029 120.400 -0.868 0.000 2.394 529 K HA 0.608 4.854 4.320 -0.122 0.000 0.260 529 K C -1.141 175.125 176.600 -0.556 0.000 0.967 529 K CA -0.227 55.594 56.287 -0.776 0.000 0.855 529 K CB 1.679 33.403 32.500 -1.294 0.000 1.101 529 K HN 0.732 nan 8.250 nan 0.000 0.433 530 C N 2.718 121.825 119.300 -0.323 0.000 3.102 530 C HA 0.418 4.805 4.460 -0.122 0.000 0.363 530 C C -0.107 174.807 174.990 -0.127 0.000 1.048 530 C CA -0.734 58.188 59.018 -0.160 0.000 1.330 530 C CB -0.337 27.327 27.740 -0.128 0.000 1.771 530 C HN 0.910 nan 8.230 nan 0.000 0.526 531 A N 3.456 126.262 122.820 -0.023 0.000 2.573 531 A HA 0.441 4.687 4.320 -0.122 0.000 0.250 531 A C 1.617 179.244 177.584 0.072 0.000 1.049 531 A CA 1.648 53.698 52.037 0.022 0.000 0.767 531 A CB -0.454 18.592 19.000 0.078 0.000 0.965 531 A HN 2.636 nan 8.150 nan 0.000 0.514 532 G N 1.602 110.401 108.800 -0.002 0.000 2.279 532 G HA2 -0.226 3.661 3.960 -0.122 0.000 0.223 532 G HA3 -0.226 3.661 3.960 -0.122 0.000 0.223 532 G C 0.433 175.120 174.900 -0.354 0.000 1.015 532 G CA 0.230 45.367 45.100 0.061 0.000 0.621 532 G HN 1.069 nan 8.290 nan 0.000 0.506 533 M N 3.487 122.625 119.600 -0.770 0.000 2.146 533 M HA 0.489 4.896 4.480 -0.122 0.000 0.352 533 M C 1.016 177.060 176.300 -0.426 0.000 1.343 533 M CA 0.330 55.037 55.300 -0.989 0.000 1.115 533 M CB 0.615 32.618 32.600 -0.994 0.000 1.657 533 M HN 0.456 nan 8.290 nan 0.000 0.471 534 T N 0.544 114.922 114.554 -0.294 0.000 2.902 534 T HA 0.249 4.526 4.350 -0.122 0.000 0.280 534 T C 0.587 175.215 174.700 -0.121 0.000 0.992 534 T CA -0.910 61.097 62.100 -0.155 0.000 1.015 534 T CB 0.947 69.763 68.868 -0.087 0.000 1.044 534 T HN 0.597 nan 8.240 nan 0.000 0.520 535 D N 0.179 120.526 120.400 -0.087 0.000 2.104 535 D HA -0.112 4.455 4.640 -0.122 0.000 0.194 535 D C 1.949 178.225 176.300 -0.040 0.000 0.994 535 D CA 1.445 55.403 54.000 -0.070 0.000 0.830 535 D CB -0.182 40.585 40.800 -0.054 0.000 0.959 535 D HN 0.790 nan 8.370 nan 0.000 0.452 536 K N 0.397 120.786 120.400 -0.020 0.000 2.097 536 K HA -0.076 4.170 4.320 -0.122 0.000 0.206 536 K C 2.059 178.678 176.600 0.032 0.000 1.049 536 K CA 0.908 57.200 56.287 0.008 0.000 0.933 536 K CB -0.156 32.353 32.500 0.016 0.000 0.717 536 K HN 0.124 nan 8.250 nan 0.000 0.442 537 I N 0.835 121.424 120.570 0.031 0.000 2.394 537 I HA -0.221 3.876 4.170 -0.122 0.000 0.251 537 I C 2.139 178.311 176.117 0.092 0.000 1.136 537 I CA 1.066 62.427 61.300 0.102 0.000 1.425 537 I CB -0.139 37.926 38.000 0.109 0.000 1.079 537 I HN 0.188 nan 8.210 nan 0.000 0.425 538 K N 1.086 121.473 120.400 -0.023 0.000 2.097 538 K HA -0.184 4.062 4.320 -0.122 0.000 0.206 538 K C 1.968 178.578 176.600 0.018 0.000 1.049 538 K CA 1.310 57.559 56.287 -0.065 0.000 0.933 538 K CB -0.057 32.359 32.500 -0.140 0.000 0.717 538 K HN 0.224 nan 8.250 nan 0.000 0.442 539 K N 0.620 121.043 120.400 0.037 0.000 2.360 539 K HA -0.096 4.150 4.320 -0.122 0.000 0.201 539 K C 1.505 178.161 176.600 0.094 0.000 1.046 539 K CA 0.806 57.130 56.287 0.062 0.000 0.945 539 K CB 0.193 32.716 32.500 0.039 0.000 0.750 539 K HN 0.116 nan 8.250 nan 0.000 0.464 540 E N 0.325 120.609 120.200 0.140 0.000 2.371 540 E HA -0.015 4.262 4.350 -0.122 0.000 0.194 540 E C 0.216 176.969 176.600 0.256 0.000 1.012 540 E CA 0.289 56.809 56.400 0.199 0.000 0.860 540 E CB 0.251 30.116 29.700 0.275 0.000 0.811 540 E HN -0.007 nan 8.360 nan 0.000 0.502 541 V N 2.307 122.344 119.914 0.205 0.000 2.649 541 V HA 0.151 4.198 4.120 -0.122 0.000 0.292 541 V C 0.671 176.831 176.094 0.110 0.000 1.055 541 V CA 0.033 62.424 62.300 0.153 0.000 1.023 541 V CB 1.292 33.106 31.823 -0.015 0.000 0.992 541 V HN 0.220 nan 8.190 nan 0.000 0.480 542 T N 0.539 115.123 114.554 0.050 0.000 2.887 542 T HA 0.495 4.772 4.350 -0.122 0.000 0.292 542 T C 0.543 175.239 174.700 -0.008 0.000 1.087 542 T CA -0.504 61.502 62.100 -0.157 0.000 1.009 542 T CB 1.130 69.951 68.868 -0.079 0.000 1.203 542 T HN 0.158 nan 8.240 nan 0.000 0.518 543 F N 0.976 120.832 119.950 -0.157 0.000 2.161 543 F HA 0.009 4.463 4.527 -0.122 0.000 0.300 543 F C 2.396 178.240 175.800 0.073 0.000 1.089 543 F CA 1.697 59.709 58.000 0.019 0.000 1.282 543 F CB -0.256 38.726 39.000 -0.030 0.000 1.010 543 F HN 0.653 nan 8.300 nan 0.000 0.485 544 E N -0.049 120.274 120.200 0.204 0.000 2.047 544 E HA -0.197 4.080 4.350 -0.122 0.000 0.191 544 E C 1.780 178.468 176.600 0.148 0.000 0.987 544 E CA 1.461 57.951 56.400 0.150 0.000 0.799 544 E CB -0.452 29.307 29.700 0.098 0.000 0.752 544 E HN 0.474 nan 8.360 nan 0.000 0.449 545 N N -0.178 118.625 118.700 0.172 0.000 2.373 545 N HA -0.090 4.577 4.740 -0.122 0.000 0.181 545 N C -0.126 175.541 175.510 0.261 0.000 1.082 545 N CA -0.080 53.114 53.050 0.240 0.000 0.885 545 N CB -0.330 38.349 38.487 0.319 0.000 0.977 545 N HN 0.043 nan 8.380 nan 0.000 0.462 546 F N 3.466 123.403 119.950 -0.021 0.000 2.556 546 F HA 0.222 4.676 4.527 -0.122 0.000 0.344 546 F C 0.251 175.998 175.800 -0.088 0.000 1.255 546 F CA -0.595 57.302 58.000 -0.171 0.000 1.091 546 F CB -0.203 38.641 39.000 -0.261 0.000 1.325 546 F HN 0.136 nan 8.300 nan 0.000 0.627 547 K N 3.438 123.641 120.400 -0.329 0.000 2.597 547 K HA 0.404 4.651 4.320 -0.122 0.000 0.282 547 K C -1.731 174.767 176.600 -0.171 0.000 0.975 547 K CA -1.036 55.110 56.287 -0.236 0.000 0.867 547 K CB 0.922 33.394 32.500 -0.047 0.000 1.465 547 K HN 0.011 nan 8.250 nan 0.000 0.417 548 V N 1.521 121.345 119.914 -0.150 0.000 2.617 548 V HA 0.206 4.253 4.120 -0.122 0.000 0.304 548 V C 1.472 177.552 176.094 -0.024 0.000 1.040 548 V CA 2.043 64.290 62.300 -0.089 0.000 1.149 548 V CB 0.032 31.809 31.823 -0.076 0.000 0.914 548 V HN 1.152 nan 8.190 nan 0.000 0.487 549 G N 4.487 113.286 108.800 -0.002 0.000 2.213 549 G HA2 -0.258 3.629 3.960 -0.122 0.000 0.226 549 G HA3 -0.258 3.629 3.960 -0.122 0.000 0.226 549 G C 0.124 175.059 174.900 0.058 0.000 0.992 549 G CA 0.034 45.141 45.100 0.012 0.000 0.632 549 G HN 0.839 nan 8.290 nan 0.000 0.511 550 F N 2.521 122.442 119.950 -0.049 0.000 2.608 550 F HA 0.530 4.983 4.527 -0.122 0.000 0.380 550 F C 0.433 176.242 175.800 0.014 0.000 1.083 550 F CA 0.992 58.991 58.000 -0.002 0.000 1.266 550 F CB 0.971 39.983 39.000 0.019 0.000 1.076 550 F HN 0.236 nan 8.300 nan 0.000 0.574 551 S N 6.202 121.613 115.700 -0.482 0.000 2.543 551 S HA 0.641 5.038 4.470 -0.122 0.000 0.271 551 S C -1.514 172.852 174.600 -0.391 0.000 1.148 551 S CA -0.905 57.138 58.200 -0.262 0.000 0.914 551 S CB 0.899 64.023 63.200 -0.128 0.000 1.096 551 S HN 0.697 nan 8.310 nan 0.000 0.471 552 R N 2.788 123.196 120.500 -0.154 0.000 2.574 552 R HA 0.312 4.579 4.340 -0.122 0.000 0.288 552 R C -0.975 175.332 176.300 0.012 0.000 1.004 552 R CA -0.719 55.324 56.100 -0.096 0.000 0.895 552 R CB 1.604 31.880 30.300 -0.040 0.000 1.191 552 R HN 0.692 nan 8.270 nan 0.000 0.444 553 K N 3.388 123.784 120.400 -0.006 0.000 2.502 553 K HA 0.274 4.521 4.320 -0.122 0.000 0.244 553 K C 0.072 176.687 176.600 0.025 0.000 1.249 553 K CA 0.271 56.568 56.287 0.016 0.000 1.193 553 K CB 0.104 32.604 32.500 -0.000 0.000 1.674 553 K HN 0.499 nan 8.250 nan 0.000 0.302 554 M N 1.394 121.021 119.600 0.046 0.000 2.621 554 M HA 0.107 4.513 4.480 -0.122 0.000 0.421 554 M C -0.553 175.774 176.300 0.046 0.000 1.180 554 M CA -0.314 55.011 55.300 0.041 0.000 0.875 554 M CB 0.978 33.603 32.600 0.042 0.000 1.572 554 M HN 0.021 nan 8.290 nan 0.000 0.541 555 K N 2.824 123.260 120.400 0.059 0.000 2.253 555 K HA 0.404 4.650 4.320 -0.122 0.000 0.277 555 K C -2.625 173.997 176.600 0.037 0.000 1.053 555 K CA -1.599 54.721 56.287 0.054 0.000 0.892 555 K CB 1.095 33.657 32.500 0.102 0.000 1.102 555 K HN -0.170 nan 8.250 nan 0.000 0.469 556 P HA 0.002 nan 4.420 nan 0.000 0.267 556 P C -1.533 175.776 177.300 0.015 0.000 1.205 556 P CA -0.040 63.066 63.100 0.010 0.000 0.765 556 P CB 0.648 32.343 31.700 -0.008 0.000 0.828 557 K N 4.972 125.384 120.400 0.021 0.000 2.502 557 K HA 0.403 4.650 4.320 -0.122 0.000 0.254 557 K C -2.781 173.836 176.600 0.028 0.000 0.947 557 K CA -2.430 53.872 56.287 0.025 0.000 0.834 557 K CB 1.690 34.208 32.500 0.031 0.000 1.112 557 K HN 0.214 nan 8.250 nan 0.000 0.427 558 P HA 0.109 nan 4.420 nan 0.000 0.282 558 P C -0.832 176.491 177.300 0.038 0.000 1.262 558 P CA -0.412 62.715 63.100 0.045 0.000 0.773 558 P CB 1.281 33.008 31.700 0.045 0.000 0.879 559 V N 4.545 124.480 119.914 0.035 0.000 2.540 559 V HA 0.179 4.226 4.120 -0.122 0.000 0.302 559 V C 0.309 176.400 176.094 -0.005 0.000 1.035 559 V CA -0.729 61.583 62.300 0.020 0.000 0.873 559 V CB 1.896 33.728 31.823 0.015 0.000 0.992 559 V HN 0.440 nan 8.190 nan 0.000 0.428 560 Q N 3.749 123.548 119.800 -0.001 0.000 2.286 560 Q HA 0.371 4.638 4.340 -0.122 0.000 0.267 560 Q C -0.175 175.782 176.000 -0.071 0.000 1.028 560 Q CA 0.127 55.902 55.803 -0.046 0.000 0.901 560 Q CB 1.509 30.244 28.738 -0.006 0.000 1.183 560 Q HN 0.758 nan 8.270 nan 0.000 0.392 561 V N 0.004 119.851 119.914 -0.113 0.000 3.141 561 V HA 0.679 4.726 4.120 -0.122 0.000 0.312 561 V C -2.715 173.301 176.094 -0.131 0.000 1.157 561 V CA -3.176 59.066 62.300 -0.096 0.000 1.041 561 V CB 1.725 33.507 31.823 -0.067 0.000 1.071 561 V HN 0.431 nan 8.190 nan 0.000 0.441 562 P HA 0.327 nan 4.420 nan 0.000 0.261 562 P C 0.927 178.156 177.300 -0.118 0.000 1.183 562 P CA 2.039 65.081 63.100 -0.097 0.000 0.761 562 P CB 0.534 32.200 31.700 -0.057 0.000 0.785 563 G N 2.015 110.724 108.800 -0.151 0.000 2.279 563 G HA2 -0.014 3.873 3.960 -0.122 0.000 0.223 563 G HA3 -0.014 3.873 3.960 -0.122 0.000 0.223 563 G C 0.432 175.044 174.900 -0.481 0.000 1.015 563 G CA 0.225 45.223 45.100 -0.170 0.000 0.621 563 G HN 0.969 nan 8.290 nan 0.000 0.506 564 G N -1.790 106.619 108.800 -0.651 0.000 2.566 564 G HA2 0.535 4.422 3.960 -0.122 0.000 0.138 564 G HA3 0.535 4.422 3.960 -0.122 0.000 0.138 564 G C -1.207 173.233 174.900 -0.767 0.000 1.133 564 G CA 0.680 45.044 45.100 -1.228 0.000 1.037 564 G HN 1.643 nan 8.290 nan 0.000 0.491 565 V N 0.697 120.114 119.914 -0.828 0.000 2.735 565 V HA 0.806 4.853 4.120 -0.122 0.000 0.310 565 V C -0.335 175.773 176.094 0.023 0.000 1.061 565 V CA -0.033 62.102 62.300 -0.275 0.000 0.913 565 V CB 1.537 33.245 31.823 -0.192 0.000 1.005 565 V HN 1.750 nan 8.190 nan 0.000 0.428 566 V N 4.471 124.434 119.914 0.081 0.000 3.040 566 V HA 0.683 4.729 4.120 -0.122 0.000 0.312 566 V C -0.827 175.337 176.094 0.116 0.000 1.115 566 V CA -1.034 61.358 62.300 0.154 0.000 0.998 566 V CB 2.035 33.913 31.823 0.093 0.000 1.042 566 V HN 0.781 nan 8.190 nan 0.000 0.433 567 L N 3.502 124.784 121.223 0.098 0.000 2.292 567 L HA 0.766 5.032 4.340 -0.122 0.000 0.284 567 L C -0.032 176.855 176.870 0.027 0.000 1.065 567 L CA -0.680 54.189 54.840 0.047 0.000 0.806 567 L CB 1.504 43.572 42.059 0.016 0.000 1.175 567 L HN 0.816 nan 8.230 nan 0.000 0.431 568 V N -1.156 118.771 119.914 0.022 0.000 2.960 568 V HA 0.559 4.606 4.120 -0.122 0.000 0.315 568 V C -0.686 175.417 176.094 0.016 0.000 1.087 568 V CA -0.952 61.356 62.300 0.014 0.000 0.982 568 V CB 2.360 34.192 31.823 0.014 0.000 1.039 568 V HN 0.504 nan 8.190 nan 0.000 0.437 569 D N 2.331 122.739 120.400 0.013 0.000 2.277 569 D HA 0.496 5.063 4.640 -0.122 0.000 0.249 569 D C -0.758 175.556 176.300 0.024 0.000 1.134 569 D CA 0.439 54.451 54.000 0.019 0.000 0.863 569 D CB 1.775 42.585 40.800 0.017 0.000 1.143 569 D HN 0.836 nan 8.370 nan 0.000 0.458 570 D N -0.147 120.274 120.400 0.035 0.000 2.449 570 D HA 0.351 4.918 4.640 -0.122 0.000 0.250 570 D C -0.441 175.893 176.300 0.057 0.000 1.050 570 D CA -0.441 53.584 54.000 0.041 0.000 1.024 570 D CB 1.330 42.160 40.800 0.050 0.000 1.218 570 D HN 0.249 nan 8.370 nan 0.000 0.566 571 T N -1.372 113.215 114.554 0.056 0.000 2.922 571 T HA 0.537 4.814 4.350 -0.122 0.000 0.285 571 T C -0.370 174.420 174.700 0.150 0.000 1.005 571 T CA -0.708 61.436 62.100 0.074 0.000 1.061 571 T CB 0.676 69.557 68.868 0.022 0.000 1.007 571 T HN 0.280 nan 8.240 nan 0.000 0.502 572 F N 1.193 121.165 119.950 0.038 0.000 2.507 572 F HA 0.556 5.010 4.527 -0.123 0.000 0.328 572 F C -0.764 175.093 175.800 0.095 0.000 1.136 572 F CA -0.376 57.664 58.000 0.067 0.000 0.930 572 F CB 1.862 40.918 39.000 0.093 0.000 1.166 572 F HN 0.729 nan 8.300 nan 0.000 0.436 573 T N 7.323 121.597 114.554 -0.465 0.000 2.812 573 T HA 0.462 4.739 4.350 -0.122 0.000 0.282 573 T C -0.058 174.350 174.700 -0.486 0.000 0.990 573 T CA -0.492 61.445 62.100 -0.272 0.000 0.960 573 T CB 1.321 70.083 68.868 -0.177 0.000 0.948 573 T HN 0.428 nan 8.240 nan 0.000 0.438 574 I N 4.127 124.600 120.570 -0.160 0.000 2.460 574 I HA 0.126 4.223 4.170 -0.122 0.000 0.297 574 I C 1.005 177.043 176.117 -0.131 0.000 1.139 574 I CA -0.009 61.202 61.300 -0.147 0.000 1.340 574 I CB -0.106 37.866 38.000 -0.046 0.000 1.444 574 I HN 0.365 nan 8.210 nan 0.000 0.557 575 K N 0.000 120.301 120.400 -0.166 0.000 2.780 575 K HA 0.000 4.247 4.320 -0.122 0.000 0.191 575 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 575 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543