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 1xhz_1_C 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 YMKEVDGKLV 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 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.103 63.100 0.005 0.000 0.800 5 P CB 0.000 31.701 31.700 0.002 0.000 0.726 6 R N 1.326 121.832 120.500 0.009 0.000 2.500 6 R HA 0.087 4.427 4.340 -0.000 0.000 0.281 6 R C 0.498 176.794 176.300 -0.007 0.000 0.953 6 R CA 0.399 56.507 56.100 0.014 0.000 1.108 6 R CB 0.988 31.311 30.300 0.039 0.000 0.901 6 R HN 0.342 nan 8.270 nan 0.000 0.410 7 K N 2.483 122.889 120.400 0.009 0.000 2.180 7 K HA 0.227 4.546 4.320 -0.000 0.000 0.251 7 K C 0.232 176.800 176.600 -0.052 0.000 1.014 7 K CA 0.081 56.338 56.287 -0.049 0.000 0.913 7 K CB 0.631 33.132 32.500 0.001 0.000 1.008 7 K HN 0.377 nan 8.250 nan 0.000 0.490 8 M N 2.110 121.580 119.600 -0.218 0.000 2.259 8 M HA 0.324 4.804 4.480 -0.000 0.000 0.304 8 M C -1.504 174.677 176.300 -0.199 0.000 1.019 8 M CA -0.667 54.590 55.300 -0.071 0.000 0.922 8 M CB 1.450 33.966 32.600 -0.140 0.000 1.600 8 M HN 0.409 nan 8.290 nan 0.000 0.433 9 Y N -0.026 120.418 120.300 0.239 0.000 2.485 9 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 9 Y C 0.120 176.161 175.900 0.235 0.000 0.998 9 Y CA -0.849 57.398 58.100 0.245 0.000 1.059 9 Y CB 2.247 40.902 38.460 0.326 0.000 1.234 9 Y HN 0.551 nan 8.280 nan 0.000 0.461 10 S N 2.075 117.936 115.700 0.270 0.000 2.438 10 S HA 0.665 5.135 4.470 -0.000 0.000 0.316 10 S C -0.856 173.731 174.600 -0.021 0.000 1.084 10 S CA -0.396 57.862 58.200 0.096 0.000 1.107 10 S CB -0.490 62.702 63.200 -0.013 0.000 0.981 10 S HN 0.707 nan 8.310 nan 0.000 0.466 11 C N 3.416 122.547 119.300 -0.282 0.000 2.630 11 C HA 1.059 5.519 4.460 -0.000 0.000 0.346 11 C C 0.290 174.843 174.990 -0.728 0.000 1.245 11 C CA -0.546 58.093 59.018 -0.632 0.000 1.804 11 C CB 0.827 27.820 27.740 -1.245 0.000 2.279 11 C HN 1.061 nan 8.230 nan 0.000 0.498 12 A N 0.500 122.957 122.820 -0.605 0.000 2.594 12 A HA 0.793 5.113 4.320 -0.000 0.000 0.296 12 A C -1.474 176.084 177.584 -0.043 0.000 1.056 12 A CA -0.339 51.541 52.037 -0.263 0.000 0.693 12 A CB 0.683 19.584 19.000 -0.165 0.000 1.278 12 A HN 0.747 nan 8.150 nan 0.000 0.408 13 F N 0.807 120.737 119.950 -0.034 0.000 2.546 13 F HA 0.577 5.104 4.527 -0.000 0.000 0.320 13 F C 0.082 175.702 175.800 -0.300 0.000 1.076 13 F CA -0.847 57.027 58.000 -0.210 0.000 0.928 13 F CB 2.207 41.061 39.000 -0.243 0.000 1.189 13 F HN 0.459 nan 8.300 nan 0.000 0.465 14 E N 1.995 121.991 120.200 -0.340 0.000 2.165 14 E HA 0.290 4.640 4.350 -0.000 0.000 0.266 14 E C -0.496 175.742 176.600 -0.603 0.000 0.889 14 E CA -0.255 55.834 56.400 -0.517 0.000 0.756 14 E CB 2.078 31.147 29.700 -1.053 0.000 1.131 14 E HN 0.714 nan 8.360 nan 0.000 0.411 15 T N -0.787 113.699 114.554 -0.113 0.000 2.927 15 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 15 T C 0.231 175.161 174.700 0.383 0.000 1.040 15 T CA -0.722 61.394 62.100 0.027 0.000 1.010 15 T CB 1.254 69.975 68.868 -0.245 0.000 1.177 15 T HN 0.203 nan 8.240 nan 0.000 0.546 16 T N 0.489 115.241 114.554 0.329 0.000 2.909 16 T HA 0.396 4.746 4.350 -0.000 0.000 0.289 16 T C 1.530 176.366 174.700 0.227 0.000 1.005 16 T CA -0.240 62.009 62.100 0.248 0.000 1.084 16 T CB 0.983 69.959 68.868 0.180 0.000 0.975 16 T HN 0.890 nan 8.240 nan 0.000 0.509 17 T N -1.846 112.821 114.554 0.188 0.000 3.081 17 T HA 0.127 4.476 4.350 -0.000 0.000 0.250 17 T C 0.646 175.451 174.700 0.174 0.000 1.100 17 T CA -0.251 61.977 62.100 0.213 0.000 1.038 17 T CB -0.009 69.057 68.868 0.330 0.000 0.962 17 T HN 0.274 nan 8.240 nan 0.000 0.516 18 K N 2.126 122.607 120.400 0.135 0.000 2.379 18 K HA 0.229 4.549 4.320 -0.000 0.000 0.284 18 K C 1.180 177.831 176.600 0.084 0.000 1.044 18 K CA -0.069 56.275 56.287 0.093 0.000 0.974 18 K CB 1.517 34.060 32.500 0.071 0.000 0.962 18 K HN 0.009 nan 8.250 nan 0.000 0.474 19 V N 3.230 123.183 119.914 0.064 0.000 2.594 19 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 19 V C 1.507 177.623 176.094 0.037 0.000 1.069 19 V CA 1.793 64.121 62.300 0.047 0.000 1.082 19 V CB -0.387 31.457 31.823 0.035 0.000 0.680 19 V HN 0.667 nan 8.190 nan 0.000 0.469 20 E N -0.232 119.991 120.200 0.038 0.000 2.102 20 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 20 E C 0.928 177.553 176.600 0.043 0.000 0.971 20 E CA 0.632 57.052 56.400 0.033 0.000 0.821 20 E CB -0.051 29.666 29.700 0.028 0.000 0.777 20 E HN 0.478 nan 8.360 nan 0.000 0.460 21 D N 0.118 120.551 120.400 0.055 0.000 2.540 21 D HA 0.135 4.775 4.640 -0.000 0.000 0.251 21 D C -1.555 174.804 176.300 0.099 0.000 1.159 21 D CA -0.439 53.602 54.000 0.069 0.000 0.974 21 D CB 0.245 41.081 40.800 0.059 0.000 0.996 21 D HN 0.079 nan 8.370 nan 0.000 0.512 22 C N 5.803 125.169 119.300 0.109 0.000 2.251 22 C HA 0.803 5.263 4.460 -0.000 0.000 0.323 22 C C -0.376 174.755 174.990 0.235 0.000 1.241 22 C CA -0.391 58.729 59.018 0.171 0.000 1.601 22 C CB -1.208 26.599 27.740 0.111 0.000 2.251 22 C HN 0.743 nan 8.230 nan 0.000 0.488 23 R N 3.687 124.355 120.500 0.281 0.000 2.712 23 R HA 0.604 4.944 4.340 -0.000 0.000 0.272 23 R C -2.009 174.339 176.300 0.080 0.000 1.032 23 R CA -0.869 55.373 56.100 0.237 0.000 0.874 23 R CB 0.696 31.094 30.300 0.163 0.000 1.256 23 R HN 0.272 nan 8.270 nan 0.000 0.468 24 V N 2.742 122.590 119.914 -0.109 0.000 2.455 24 V HA 0.111 4.231 4.120 -0.000 0.000 0.273 24 V C 0.608 176.652 176.094 -0.082 0.000 1.045 24 V CA -0.107 61.985 62.300 -0.346 0.000 0.976 24 V CB 0.583 32.000 31.823 -0.676 0.000 0.993 24 V HN 0.869 nan 8.190 nan 0.000 0.475 25 W N 3.945 125.173 121.300 -0.119 0.000 3.127 25 W HA 0.733 5.393 4.660 -0.000 0.000 0.344 25 W C -0.104 176.407 176.519 -0.013 0.000 1.151 25 W CA 0.218 57.547 57.345 -0.027 0.000 1.765 25 W CB 0.210 29.657 29.460 -0.022 0.000 1.085 25 W HN 0.605 nan 8.180 nan 0.000 0.596 26 A N 1.383 123.869 122.820 -0.557 0.000 2.594 26 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 26 A C -1.908 175.419 177.584 -0.429 0.000 1.056 26 A CA -0.634 51.050 52.037 -0.590 0.000 0.693 26 A CB 0.701 19.066 19.000 -1.059 0.000 1.278 26 A HN 0.426 nan 8.150 nan 0.000 0.408 27 Y N -0.607 119.500 120.300 -0.323 0.000 2.715 27 Y HA 0.946 5.495 4.550 -0.000 0.000 0.331 27 Y C -0.024 175.712 175.900 -0.273 0.000 1.197 27 Y CA -1.283 56.670 58.100 -0.246 0.000 1.079 27 Y CB 0.942 39.205 38.460 -0.329 0.000 1.298 27 Y HN 1.706 nan 8.280 nan 0.000 0.477 28 G N 0.357 109.198 108.800 0.068 0.000 2.655 28 G HA2 0.514 4.474 3.960 -0.000 0.000 0.296 28 G HA3 0.514 4.474 3.960 -0.000 0.000 0.296 28 G C -2.541 172.331 174.900 -0.048 0.000 1.485 28 G CA -0.659 44.380 45.100 -0.102 0.000 0.869 28 G HN 1.296 nan 8.290 nan 0.000 0.540 29 Y N -0.930 119.339 120.300 -0.051 0.000 2.544 29 Y HA 0.873 5.423 4.550 -0.000 0.000 0.342 29 Y C -0.881 175.085 175.900 0.110 0.000 1.062 29 Y CA -2.151 55.923 58.100 -0.042 0.000 1.023 29 Y CB 2.011 40.305 38.460 -0.276 0.000 1.308 29 Y HN 0.741 nan 8.280 nan 0.000 0.457 30 M N 3.360 123.253 119.600 0.489 0.000 2.322 30 M HA 0.395 4.875 4.480 -0.000 0.000 0.286 30 M C -1.849 174.674 176.300 0.373 0.000 1.111 30 M CA -0.588 54.953 55.300 0.402 0.000 0.941 30 M CB 2.002 34.650 32.600 0.079 0.000 1.671 30 M HN 0.976 nan 8.290 nan 0.000 0.470 31 N N 3.981 122.840 118.700 0.266 0.000 2.416 31 N HA 0.149 4.889 4.740 -0.000 0.000 0.265 31 N C 0.842 176.341 175.510 -0.019 0.000 1.195 31 N CA -0.044 52.881 53.050 -0.208 0.000 0.943 31 N CB 0.518 38.924 38.487 -0.135 0.000 1.115 31 N HN 0.747 nan 8.380 nan 0.000 0.481 32 I N 2.611 123.131 120.570 -0.083 0.000 2.185 32 I HA -0.347 3.823 4.170 -0.000 0.000 0.246 32 I C 1.604 177.798 176.117 0.127 0.000 1.088 32 I CA 1.604 62.923 61.300 0.031 0.000 1.347 32 I CB -0.168 37.804 38.000 -0.046 0.000 1.041 32 I HN 0.738 nan 8.210 nan 0.000 0.415 33 E N -0.586 119.614 120.200 -0.001 0.000 2.371 33 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 33 E C 0.140 176.727 176.600 -0.021 0.000 1.012 33 E CA 0.422 56.810 56.400 -0.019 0.000 0.860 33 E CB 0.161 29.825 29.700 -0.061 0.000 0.811 33 E HN 0.268 nan 8.360 nan 0.000 0.502 34 D N -0.751 119.678 120.400 0.049 0.000 2.330 34 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 34 D C -0.034 176.387 176.300 0.203 0.000 1.306 34 D CA -0.307 53.729 54.000 0.059 0.000 0.956 34 D CB 0.173 41.007 40.800 0.057 0.000 1.261 34 D HN 0.064 nan 8.370 nan 0.000 0.544 35 H N 0.677 119.773 119.070 0.043 0.000 2.518 35 H HA -0.095 4.461 4.556 -0.000 0.000 0.289 35 H C 1.955 177.358 175.328 0.126 0.000 1.051 35 H CA 1.002 57.079 56.048 0.050 0.000 1.280 35 H CB 0.458 30.214 29.762 -0.011 0.000 1.380 35 H HN 0.366 nan 8.280 nan 0.000 0.566 36 S N 0.713 116.562 115.700 0.248 0.000 2.402 36 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 36 S C 1.133 175.929 174.600 0.326 0.000 1.021 36 S CA 0.495 58.850 58.200 0.260 0.000 0.974 36 S CB -0.027 63.267 63.200 0.156 0.000 0.800 36 S HN 0.431 nan 8.310 nan 0.000 0.484 37 E N 1.056 121.432 120.200 0.293 0.000 1.865 37 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 37 E C -1.089 175.763 176.600 0.420 0.000 1.177 37 E CA -0.659 55.924 56.400 0.304 0.000 0.932 37 E CB 0.074 29.955 29.700 0.302 0.000 1.066 37 E HN 0.682 nan 8.360 nan 0.000 0.405 38 Y N 1.630 122.015 120.300 0.141 0.000 2.609 38 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 38 Y C -1.681 174.072 175.900 -0.245 0.000 1.129 38 Y CA -1.443 56.651 58.100 -0.009 0.000 1.040 38 Y CB 1.276 39.710 38.460 -0.044 0.000 1.310 38 Y HN 0.117 nan 8.280 nan 0.000 0.460 39 K N 2.726 122.687 120.400 -0.733 0.000 2.525 39 K HA 0.630 4.950 4.320 -0.000 0.000 0.254 39 K C -2.475 173.754 176.600 -0.619 0.000 0.934 39 K CA -0.471 55.345 56.287 -0.785 0.000 0.802 39 K CB 1.528 33.492 32.500 -0.893 0.000 1.295 39 K HN 0.759 nan 8.250 nan 0.000 0.433 40 I N 3.403 123.729 120.570 -0.406 0.000 2.436 40 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 40 I C 0.425 176.190 176.117 -0.585 0.000 1.010 40 I CA -0.443 60.558 61.300 -0.499 0.000 1.098 40 I CB 1.054 38.739 38.000 -0.526 0.000 1.266 40 I HN 0.812 nan 8.210 nan 0.000 0.434 41 G N 4.429 112.470 108.800 -1.264 0.000 2.949 41 G HA2 0.410 4.370 3.960 -0.000 0.000 0.285 41 G HA3 0.410 4.370 3.960 -0.000 0.000 0.285 41 G C -0.057 174.398 174.900 -0.741 0.000 1.395 41 G CA -0.387 44.109 45.100 -1.007 0.000 0.901 41 G HN 0.560 nan 8.290 nan 0.000 0.519 42 N N -1.642 116.907 118.700 -0.252 0.000 2.170 42 N HA 0.124 4.863 4.740 -0.000 0.000 0.222 42 N C -0.230 175.343 175.510 0.106 0.000 1.218 42 N CA 0.014 53.047 53.050 -0.027 0.000 0.889 42 N CB 1.227 39.771 38.487 0.094 0.000 1.083 42 N HN 0.355 nan 8.380 nan 0.000 0.520 43 S N 0.761 116.593 115.700 0.220 0.000 2.596 43 S HA 0.350 4.820 4.470 -0.000 0.000 0.318 43 S C 0.589 175.339 174.600 0.251 0.000 1.097 43 S CA -0.709 57.630 58.200 0.232 0.000 1.080 43 S CB 0.774 64.101 63.200 0.212 0.000 0.991 43 S HN 0.119 nan 8.310 nan 0.000 0.471 44 L N 5.049 126.326 121.223 0.090 0.000 2.191 44 L HA 0.060 4.400 4.340 -0.000 0.000 0.212 44 L C 1.326 178.153 176.870 -0.073 0.000 1.103 44 L CA 2.128 56.932 54.840 -0.060 0.000 0.769 44 L CB -0.705 41.270 42.059 -0.141 0.000 0.908 44 L HN 0.734 nan 8.230 nan 0.000 0.438 45 D N -0.842 119.616 120.400 0.096 0.000 2.123 45 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 45 D C 2.066 178.415 176.300 0.081 0.000 0.976 45 D CA 1.294 55.399 54.000 0.176 0.000 0.831 45 D CB -0.008 40.984 40.800 0.321 0.000 0.974 45 D HN 0.502 nan 8.370 nan 0.000 0.469 46 E N -0.686 119.594 120.200 0.132 0.000 2.118 46 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 46 E C 1.664 178.276 176.600 0.021 0.000 0.992 46 E CA 0.672 57.161 56.400 0.148 0.000 0.804 46 E CB -0.071 29.798 29.700 0.282 0.000 0.741 46 E HN 0.286 nan 8.360 nan 0.000 0.458 47 F N 0.550 120.288 119.950 -0.353 0.000 2.118 47 F HA -0.097 4.430 4.527 -0.000 0.000 0.293 47 F C 2.163 177.799 175.800 -0.273 0.000 1.102 47 F CA 1.088 58.726 58.000 -0.603 0.000 1.247 47 F CB -0.167 38.241 39.000 -0.986 0.000 1.017 47 F HN 0.003 nan 8.300 nan 0.000 0.475 48 M N 0.528 119.827 119.600 -0.502 0.000 2.202 48 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 48 M C 2.437 178.379 176.300 -0.597 0.000 1.063 48 M CA 1.581 56.344 55.300 -0.895 0.000 1.097 48 M CB -1.843 29.529 32.600 -2.047 0.000 1.382 48 M HN 0.362 nan 8.290 nan 0.000 0.413 49 A N -0.967 121.689 122.820 -0.272 0.000 1.877 49 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 49 A C 2.008 179.517 177.584 -0.124 0.000 1.186 49 A CA 1.551 53.551 52.037 -0.061 0.000 0.620 49 A CB -1.325 17.712 19.000 0.060 0.000 0.822 49 A HN 0.680 nan 8.150 nan 0.000 0.443 50 W N 0.936 122.021 121.300 -0.357 0.000 2.335 50 W HA -0.215 4.445 4.660 -0.000 0.000 0.311 50 W C 1.851 178.054 176.519 -0.526 0.000 1.213 50 W CA 2.406 59.503 57.345 -0.413 0.000 1.274 50 W CB -0.493 28.678 29.460 -0.481 0.000 1.148 50 W HN 0.100 nan 8.180 nan 0.000 0.498 51 V N 1.521 121.038 119.914 -0.663 0.000 2.453 51 V HA -0.337 3.783 4.120 -0.000 0.000 0.252 51 V C 2.223 177.963 176.094 -0.589 0.000 1.068 51 V CA 2.044 63.870 62.300 -0.790 0.000 1.070 51 V CB -0.912 30.523 31.823 -0.646 0.000 0.664 51 V HN 0.310 nan 8.190 nan 0.000 0.461 52 L N -1.071 119.913 121.223 -0.398 0.000 2.270 52 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 52 L C 2.415 179.141 176.870 -0.239 0.000 1.104 52 L CA 1.060 55.767 54.840 -0.222 0.000 0.804 52 L CB -0.439 41.601 42.059 -0.031 0.000 0.937 52 L HN 0.267 nan 8.230 nan 0.000 0.450 53 K N 0.111 120.316 120.400 -0.325 0.000 2.137 53 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 53 K C 2.075 178.455 176.600 -0.367 0.000 1.052 53 K CA 1.221 57.339 56.287 -0.282 0.000 0.961 53 K CB -0.113 32.254 32.500 -0.223 0.000 0.741 53 K HN 0.205 nan 8.250 nan 0.000 0.452 54 V N -0.369 119.154 119.914 -0.651 0.000 2.332 54 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 54 V C 0.494 176.379 176.094 -0.348 0.000 1.055 54 V CA 1.039 62.962 62.300 -0.628 0.000 1.038 54 V CB -1.015 30.093 31.823 -1.192 0.000 0.651 54 V HN 0.443 nan 8.190 nan 0.000 0.450 55 Q N 0.016 119.623 119.800 -0.322 0.000 2.457 55 Q HA -0.108 4.232 4.340 -0.000 0.000 0.333 55 Q C -0.066 175.870 176.000 -0.106 0.000 1.448 55 Q CA 0.395 56.097 55.803 -0.167 0.000 0.891 55 Q CB -1.873 26.800 28.738 -0.109 0.000 1.142 55 Q HN 1.195 nan 8.270 nan 0.000 0.375 56 A N 0.374 123.123 122.820 -0.119 0.000 2.535 56 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 56 A C -1.431 176.161 177.584 0.014 0.000 1.248 56 A CA -0.819 51.222 52.037 0.006 0.000 0.686 56 A CB 1.307 20.405 19.000 0.162 0.000 1.315 56 A HN 0.191 nan 8.150 nan 0.000 0.460 57 D N 1.274 121.736 120.400 0.104 0.000 2.233 57 D HA 0.543 5.183 4.640 -0.000 0.000 0.240 57 D C -0.811 175.557 176.300 0.113 0.000 1.074 57 D CA 0.236 54.292 54.000 0.094 0.000 0.838 57 D CB 1.341 42.267 40.800 0.209 0.000 1.124 57 D HN 0.394 nan 8.370 nan 0.000 0.475 58 L N 2.139 123.358 121.223 -0.007 0.000 2.325 58 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 58 L C -0.879 175.952 176.870 -0.064 0.000 1.023 58 L CA -0.983 53.918 54.840 0.101 0.000 0.811 58 L CB 1.040 43.203 42.059 0.173 0.000 1.249 58 L HN 0.267 nan 8.230 nan 0.000 0.431 59 Y N 1.498 121.920 120.300 0.203 0.000 2.338 59 Y HA 0.475 5.025 4.550 -0.000 0.000 0.333 59 Y C -0.561 175.354 175.900 0.026 0.000 0.968 59 Y CA -0.434 57.788 58.100 0.204 0.000 1.123 59 Y CB 1.654 40.231 38.460 0.195 0.000 1.165 59 Y HN 0.260 nan 8.280 nan 0.000 0.452 60 F N 1.474 121.529 119.950 0.174 0.000 2.443 60 F HA 0.244 4.771 4.527 -0.000 0.000 0.335 60 F C 1.325 177.192 175.800 0.111 0.000 1.104 60 F CA -0.707 57.322 58.000 0.048 0.000 1.013 60 F CB 1.234 40.175 39.000 -0.099 0.000 1.136 60 F HN 0.636 nan 8.300 nan 0.000 0.470 61 H N 1.413 120.558 119.070 0.125 0.000 2.423 61 H HA -0.040 4.516 4.556 -0.000 0.000 0.297 61 H C 0.437 175.791 175.328 0.044 0.000 1.075 61 H CA 1.500 57.585 56.048 0.062 0.000 1.342 61 H CB 0.195 29.955 29.762 -0.004 0.000 1.395 61 H HN 0.437 nan 8.280 nan 0.000 0.530 62 N N 0.079 118.755 118.700 -0.040 0.000 2.752 62 N HA 0.030 4.770 4.740 -0.000 0.000 0.260 62 N C 0.538 175.999 175.510 -0.081 0.000 1.562 62 N CA -0.222 52.744 53.050 -0.140 0.000 0.788 62 N CB -0.248 38.148 38.487 -0.151 0.000 1.192 62 N HN 0.148 nan 8.380 nan 0.000 0.503 63 L N 2.132 123.308 121.223 -0.079 0.000 2.089 63 L HA -0.149 4.190 4.340 -0.000 0.000 0.213 63 L C 2.123 178.684 176.870 -0.515 0.000 1.079 63 L CA 1.862 56.605 54.840 -0.162 0.000 0.758 63 L CB -0.329 41.734 42.059 0.007 0.000 0.891 63 L HN 0.553 nan 8.230 nan 0.000 0.433 64 K N -1.969 118.070 120.400 -0.602 0.000 2.286 64 K HA -0.263 4.057 4.320 -0.000 0.000 0.203 64 K C 1.969 178.089 176.600 -0.800 0.000 1.045 64 K CA 1.812 57.418 56.287 -1.135 0.000 0.935 64 K CB -0.220 31.971 32.500 -0.516 0.000 0.737 64 K HN 0.389 nan 8.250 nan 0.000 0.460 65 F N -0.095 119.551 119.950 -0.508 0.000 2.298 65 F HA 0.180 4.707 4.527 -0.000 0.000 0.282 65 F C 2.065 177.789 175.800 -0.127 0.000 1.045 65 F CA 0.944 58.791 58.000 -0.256 0.000 1.280 65 F CB -0.401 38.531 39.000 -0.114 0.000 1.114 65 F HN -0.008 nan 8.300 nan 0.000 0.546 66 A N 0.286 123.109 122.820 0.004 0.000 1.972 66 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 66 A C 2.363 179.781 177.584 -0.277 0.000 1.169 66 A CA 1.564 53.531 52.037 -0.117 0.000 0.635 66 A CB -1.827 16.767 19.000 -0.675 0.000 0.810 66 A HN 0.528 nan 8.150 nan 0.000 0.446 67 G N -0.356 108.162 108.800 -0.471 0.000 2.450 67 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 67 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 67 G C 1.665 176.453 174.900 -0.186 0.000 1.130 67 G CA 1.369 46.261 45.100 -0.348 0.000 0.760 67 G HN 0.797 nan 8.290 nan 0.000 0.557 68 A N 0.206 122.778 122.820 -0.412 0.000 1.972 68 A HA 0.163 4.483 4.320 -0.000 0.000 0.219 68 A C 2.099 179.523 177.584 -0.267 0.000 1.169 68 A CA 1.171 53.054 52.037 -0.257 0.000 0.635 68 A CB -0.435 18.275 19.000 -0.483 0.000 0.810 68 A HN 0.329 nan 8.150 nan 0.000 0.446 69 F N -0.348 119.514 119.950 -0.147 0.000 2.367 69 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 69 F C 2.018 177.838 175.800 0.033 0.000 1.094 69 F CA 0.831 58.797 58.000 -0.057 0.000 1.409 69 F CB -0.200 38.771 39.000 -0.048 0.000 1.064 69 F HN 0.117 nan 8.300 nan 0.000 0.528 70 I N -0.480 120.205 120.570 0.191 0.000 2.233 70 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 70 I C 2.240 178.405 176.117 0.080 0.000 1.093 70 I CA 0.647 62.025 61.300 0.130 0.000 1.380 70 I CB -0.373 37.636 38.000 0.015 0.000 1.067 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 I N 1.005 121.588 120.570 0.022 0.000 2.127 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 71 I C 2.310 178.448 176.117 0.035 0.000 1.075 71 I CA 1.645 62.907 61.300 -0.064 0.000 1.334 71 I CB -1.615 36.406 38.000 0.035 0.000 1.040 71 I HN 0.371 nan 8.210 nan 0.000 0.405 72 N N -0.193 118.538 118.700 0.051 0.000 2.132 72 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 72 N C 1.810 177.401 175.510 0.136 0.000 1.015 72 N CA 1.875 54.958 53.050 0.054 0.000 0.864 72 N CB -0.345 38.146 38.487 0.007 0.000 1.006 72 N HN 0.562 nan 8.380 nan 0.000 0.430 73 W N 1.429 122.730 121.300 0.002 0.000 2.453 73 W HA 0.125 4.785 4.660 -0.000 0.000 0.289 73 W C 2.033 178.566 176.519 0.023 0.000 1.215 73 W CA 0.297 57.655 57.345 0.022 0.000 1.297 73 W CB -0.238 29.238 29.460 0.027 0.000 1.113 73 W HN -0.060 nan 8.180 nan 0.000 0.551 74 L N 0.586 121.987 121.223 0.298 0.000 2.093 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 74 L C 2.339 179.333 176.870 0.208 0.000 1.085 74 L CA 1.140 56.075 54.840 0.158 0.000 0.755 74 L CB -0.716 41.314 42.059 -0.047 0.000 0.904 74 L HN -0.080 nan 8.230 nan 0.000 0.435 75 E N 0.535 120.834 120.200 0.165 0.000 2.338 75 E HA -0.111 4.238 4.350 -0.000 0.000 0.197 75 E C 1.136 177.770 176.600 0.056 0.000 1.007 75 E CA 0.773 57.272 56.400 0.166 0.000 0.849 75 E CB 0.067 29.848 29.700 0.136 0.000 0.774 75 E HN 0.506 nan 8.360 nan 0.000 0.506 76 R N 0.402 120.872 120.500 -0.050 0.000 2.652 76 R HA 0.246 4.586 4.340 -0.000 0.000 0.372 76 R C 0.332 176.466 176.300 -0.278 0.000 1.104 76 R CA -0.062 55.960 56.100 -0.130 0.000 1.072 76 R CB 0.481 30.703 30.300 -0.130 0.000 1.367 76 R HN -0.101 nan 8.270 nan 0.000 0.577 77 N N 0.210 118.765 118.700 -0.241 0.000 2.527 77 N HA 0.065 4.805 4.740 -0.000 0.000 0.279 77 N C 0.018 175.529 175.510 0.001 0.000 1.571 77 N CA 0.467 53.323 53.050 -0.322 0.000 0.858 77 N CB 1.801 39.623 38.487 -1.108 0.000 1.422 77 N HN 0.416 nan 8.380 nan 0.000 0.491 78 G N 0.549 109.326 108.800 -0.038 0.000 2.136 78 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 78 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 78 G C -0.374 174.302 174.900 -0.372 0.000 0.989 78 G CA 0.064 45.046 45.100 -0.197 0.000 0.682 78 G HN 0.274 nan 8.290 nan 0.000 0.522 79 F N 0.133 120.109 119.950 0.042 0.000 2.563 79 F HA 0.763 5.290 4.527 -0.000 0.000 0.316 79 F C 0.347 176.254 175.800 0.179 0.000 1.076 79 F CA -0.688 57.399 58.000 0.145 0.000 0.921 79 F CB 2.255 41.422 39.000 0.279 0.000 1.209 79 F HN 0.266 nan 8.300 nan 0.000 0.462 80 K N 0.339 120.900 120.400 0.268 0.000 2.546 80 K HA 0.305 4.625 4.320 -0.000 0.000 0.264 80 K C -1.724 174.715 176.600 -0.267 0.000 0.937 80 K CA -0.962 55.395 56.287 0.117 0.000 0.833 80 K CB 1.578 34.125 32.500 0.079 0.000 1.378 80 K HN 0.650 nan 8.250 nan 0.000 0.432 81 W N 2.466 123.412 121.300 -0.589 0.000 2.343 81 W HA 0.078 4.738 4.660 -0.000 0.000 0.337 81 W C -0.266 176.028 176.519 -0.376 0.000 1.320 81 W CA 1.513 58.389 57.345 -0.782 0.000 1.290 81 W CB 0.648 29.901 29.460 -0.345 0.000 1.206 81 W HN 0.583 nan 8.180 nan 0.000 0.565 82 S N 4.878 119.981 115.700 -0.995 0.000 2.668 82 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 82 S C 0.608 174.588 174.600 -1.033 0.000 1.170 82 S CA -0.193 57.606 58.200 -0.667 0.000 0.994 82 S CB 1.059 64.048 63.200 -0.351 0.000 1.051 82 S HN 0.902 nan 8.310 nan 0.000 0.484 83 A N 3.367 125.761 122.820 -0.711 0.000 1.884 83 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 83 A C 0.737 178.154 177.584 -0.278 0.000 1.197 83 A CA 2.161 53.953 52.037 -0.409 0.000 0.637 83 A CB -0.696 18.328 19.000 0.041 0.000 0.827 83 A HN 0.940 nan 8.150 nan 0.000 0.450 84 D N -2.555 117.742 120.400 -0.172 0.000 2.575 84 D HA 0.419 5.059 4.640 -0.000 0.000 0.236 84 D C 0.281 176.552 176.300 -0.049 0.000 1.075 84 D CA -0.096 53.853 54.000 -0.084 0.000 0.860 84 D CB 0.819 41.607 40.800 -0.020 0.000 1.475 84 D HN 0.347 nan 8.370 nan 0.000 0.474 85 G N 1.564 110.374 108.800 0.017 0.000 2.689 85 G HA2 0.171 4.131 3.960 -0.000 0.000 0.298 85 G HA3 0.171 4.131 3.960 -0.000 0.000 0.298 85 G C -0.216 174.775 174.900 0.152 0.000 0.527 85 G CA 0.371 45.529 45.100 0.096 0.000 1.247 85 G HN 0.452 nan 8.290 nan 0.000 0.232 86 L N 4.568 125.836 121.223 0.075 0.000 2.381 86 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 86 L C -2.040 174.870 176.870 0.067 0.000 0.988 86 L CA -2.205 52.676 54.840 0.068 0.000 0.824 86 L CB 2.849 44.905 42.059 -0.004 0.000 1.263 86 L HN 0.164 nan 8.230 nan 0.000 0.410 87 P HA -0.107 nan 4.420 nan 0.000 0.268 87 P C -0.372 176.907 177.300 -0.035 0.000 1.189 87 P CA 0.538 63.670 63.100 0.054 0.000 0.771 87 P CB 0.218 31.950 31.700 0.054 0.000 0.822 88 N N -1.043 117.600 118.700 -0.095 0.000 2.686 88 N HA -0.184 4.556 4.740 -0.000 0.000 0.261 88 N C -0.490 174.877 175.510 -0.238 0.000 1.001 88 N CA 1.501 54.289 53.050 -0.437 0.000 0.764 88 N CB -1.071 37.101 38.487 -0.525 0.000 0.898 88 N HN 0.363 nan 8.380 nan 0.000 0.544 89 T N -0.621 114.023 114.554 0.150 0.000 2.802 89 T HA 0.601 4.951 4.350 -0.000 0.000 0.311 89 T C -1.918 172.944 174.700 0.269 0.000 1.405 89 T CA -0.714 61.492 62.100 0.178 0.000 1.016 89 T CB 0.806 69.650 68.868 -0.039 0.000 1.352 89 T HN 0.249 nan 8.240 nan 0.000 0.498 90 Y N 0.928 121.256 120.300 0.047 0.000 2.562 90 Y HA 0.865 5.415 4.550 -0.000 0.000 0.345 90 Y C -0.932 174.750 175.900 -0.364 0.000 1.045 90 Y CA -1.249 56.801 58.100 -0.083 0.000 1.028 90 Y CB 1.210 39.659 38.460 -0.019 0.000 1.297 90 Y HN 0.579 nan 8.280 nan 0.000 0.463 91 N N 0.521 119.106 118.700 -0.192 0.000 2.292 91 N HA 0.739 5.479 4.740 -0.000 0.000 0.303 91 N C -1.276 174.230 175.510 -0.006 0.000 1.140 91 N CA -0.031 52.761 53.050 -0.429 0.000 0.788 91 N CB 2.267 40.545 38.487 -0.348 0.000 1.361 91 N HN 1.042 nan 8.380 nan 0.000 0.489 92 T N -0.521 114.137 114.554 0.173 0.000 2.883 92 T HA 0.604 4.954 4.350 -0.000 0.000 0.296 92 T C -0.925 173.895 174.700 0.200 0.000 1.117 92 T CA -0.760 61.490 62.100 0.250 0.000 1.006 92 T CB 0.884 69.955 68.868 0.338 0.000 1.191 92 T HN 0.252 nan 8.240 nan 0.000 0.508 93 I N 2.381 123.019 120.570 0.113 0.000 2.623 93 I HA 0.396 4.566 4.170 -0.000 0.000 0.275 93 I C -0.881 175.272 176.117 0.060 0.000 1.108 93 I CA -0.697 60.655 61.300 0.087 0.000 1.120 93 I CB 0.591 38.653 38.000 0.102 0.000 1.249 93 I HN 0.700 nan 8.210 nan 0.000 0.500 94 I N 4.393 124.928 120.570 -0.057 0.000 2.437 94 I HA 0.158 4.328 4.170 -0.000 0.000 0.279 94 I C 0.921 176.989 176.117 -0.082 0.000 1.028 94 I CA -0.434 60.758 61.300 -0.179 0.000 1.142 94 I CB 1.630 39.277 38.000 -0.589 0.000 1.266 94 I HN 0.519 nan 8.210 nan 0.000 0.461 95 S N 5.564 121.284 115.700 0.032 0.000 2.560 95 S HA 0.013 4.483 4.470 -0.000 0.000 0.276 95 S C 1.428 176.033 174.600 0.009 0.000 1.350 95 S CA -0.032 58.180 58.200 0.019 0.000 1.024 95 S CB 1.001 64.248 63.200 0.078 0.000 0.864 95 S HN 0.795 nan 8.310 nan 0.000 0.536 96 R N 0.788 121.305 120.500 0.029 0.000 2.103 96 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 96 R C 2.094 178.508 176.300 0.191 0.000 1.142 96 R CA 2.017 58.174 56.100 0.094 0.000 0.960 96 R CB -0.393 29.993 30.300 0.143 0.000 0.858 96 R HN 0.771 nan 8.270 nan 0.000 0.439 97 M N -1.151 118.514 119.600 0.107 0.000 2.080 97 M HA -0.032 4.448 4.480 -0.000 0.000 0.260 97 M C 1.453 177.835 176.300 0.137 0.000 1.068 97 M CA 1.969 57.312 55.300 0.071 0.000 1.109 97 M CB -0.786 31.718 32.600 -0.159 0.000 1.342 97 M HN 0.497 nan 8.290 nan 0.000 0.405 98 G N 0.652 109.497 108.800 0.074 0.000 2.223 98 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.200 98 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.200 98 G C -0.434 174.573 174.900 0.179 0.000 1.061 98 G CA -0.603 44.537 45.100 0.066 0.000 0.790 98 G HN 0.445 nan 8.290 nan 0.000 0.498 99 Q N -0.037 119.874 119.800 0.185 0.000 2.325 99 Q HA 0.512 4.852 4.340 -0.000 0.000 0.262 99 Q C -0.603 175.614 176.000 0.362 0.000 0.968 99 Q CA -0.798 55.147 55.803 0.237 0.000 0.877 99 Q CB 1.418 30.257 28.738 0.169 0.000 1.253 99 Q HN 0.336 nan 8.270 nan 0.000 0.448 100 W N 1.795 123.085 121.300 -0.018 0.000 2.316 100 W HA 0.229 4.889 4.660 -0.000 0.000 0.321 100 W C 0.135 176.657 176.519 0.004 0.000 1.203 100 W CA -0.213 57.170 57.345 0.063 0.000 1.214 100 W CB 0.241 29.711 29.460 0.016 0.000 1.169 100 W HN 0.715 nan 8.180 nan 0.000 0.561 101 Y N 0.491 120.939 120.300 0.247 0.000 2.572 101 Y HA 0.343 4.893 4.550 -0.000 0.000 0.274 101 Y C 0.500 176.530 175.900 0.216 0.000 1.135 101 Y CA -0.329 57.898 58.100 0.212 0.000 1.230 101 Y CB 0.524 39.078 38.460 0.156 0.000 1.293 101 Y HN 0.263 nan 8.280 nan 0.000 0.501 102 M N 0.258 120.036 119.600 0.295 0.000 2.365 102 M HA 0.443 4.923 4.480 -0.000 0.000 0.288 102 M C -2.474 173.848 176.300 0.038 0.000 1.152 102 M CA -0.294 55.049 55.300 0.070 0.000 0.948 102 M CB 1.938 34.529 32.600 -0.015 0.000 1.729 102 M HN -0.018 nan 8.290 nan 0.000 0.487 103 I N 3.730 124.269 120.570 -0.052 0.000 2.464 103 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 103 I C -1.067 174.967 176.117 -0.139 0.000 1.040 103 I CA -0.487 60.800 61.300 -0.021 0.000 1.153 103 I CB 1.350 39.360 38.000 0.017 0.000 1.274 103 I HN 0.574 nan 8.210 nan 0.000 0.469 104 D N 7.879 128.203 120.400 -0.127 0.000 2.359 104 D HA 0.401 5.041 4.640 -0.000 0.000 0.230 104 D C -0.423 175.812 176.300 -0.108 0.000 1.118 104 D CA -0.170 53.691 54.000 -0.231 0.000 0.844 104 D CB 1.084 41.714 40.800 -0.283 0.000 1.059 104 D HN 0.326 nan 8.370 nan 0.000 0.493 105 I N 3.960 124.451 120.570 -0.131 0.000 2.328 105 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 105 I C 0.229 176.382 176.117 0.060 0.000 1.012 105 I CA -0.818 60.483 61.300 0.000 0.000 1.195 105 I CB 1.390 39.328 38.000 -0.104 0.000 1.350 105 I HN 0.280 nan 8.210 nan 0.000 0.464 106 C N 7.159 126.554 119.300 0.157 0.000 2.330 106 C HA 0.482 4.942 4.460 -0.000 0.000 0.344 106 C C 1.309 176.408 174.990 0.182 0.000 1.273 106 C CA -0.373 58.745 59.018 0.166 0.000 1.879 106 C CB 0.219 28.026 27.740 0.113 0.000 2.376 106 C HN 0.914 nan 8.230 nan 0.000 0.534 107 L N 4.535 125.825 121.223 0.112 0.000 2.388 107 L HA 0.444 4.784 4.340 -0.000 0.000 0.209 107 L C 1.418 178.323 176.870 0.059 0.000 1.061 107 L CA 0.935 55.843 54.840 0.112 0.000 0.834 107 L CB -0.272 41.842 42.059 0.091 0.000 1.029 107 L HN 0.976 nan 8.230 nan 0.000 0.473 108 G N -1.888 106.919 108.800 0.011 0.000 2.333 108 G HA2 0.232 4.192 3.960 -0.000 0.000 0.288 108 G HA3 0.232 4.192 3.960 -0.000 0.000 0.288 108 G C -2.206 172.711 174.900 0.028 0.000 1.286 108 G CA -0.700 44.471 45.100 0.120 0.000 0.865 108 G HN -0.221 nan 8.290 nan 0.000 0.506 109 Y N -0.029 120.251 120.300 -0.033 0.000 2.499 109 Y HA 0.723 5.273 4.550 -0.000 0.000 0.347 109 Y C 0.268 176.149 175.900 -0.032 0.000 0.987 109 Y CA -1.331 56.744 58.100 -0.042 0.000 1.044 109 Y CB 2.395 40.827 38.460 -0.047 0.000 1.245 109 Y HN 0.323 nan 8.280 nan 0.000 0.461 110 K N 2.046 122.516 120.400 0.118 0.000 2.478 110 K HA 0.519 4.839 4.320 -0.000 0.000 0.236 110 K C 0.384 177.020 176.600 0.060 0.000 1.021 110 K CA 0.114 56.439 56.287 0.062 0.000 1.010 110 K CB 1.055 33.569 32.500 0.024 0.000 1.331 110 K HN 0.957 nan 8.250 nan 0.000 0.470 111 G N 2.748 111.583 108.800 0.058 0.000 2.833 111 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 111 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 111 G C -0.084 174.856 174.900 0.066 0.000 1.412 111 G CA -0.227 44.897 45.100 0.041 0.000 0.986 111 G HN 0.447 nan 8.290 nan 0.000 0.556 112 K N 0.710 121.160 120.400 0.082 0.000 3.278 112 K HA 0.506 4.826 4.320 -0.000 0.000 0.200 112 K C -0.345 176.358 176.600 0.172 0.000 1.107 112 K CA -0.413 55.951 56.287 0.128 0.000 0.923 112 K CB 0.456 32.989 32.500 0.055 0.000 0.787 112 K HN 0.364 nan 8.250 nan 0.000 0.481 113 R N 1.408 122.000 120.500 0.154 0.000 2.518 113 R HA 0.218 4.558 4.340 -0.000 0.000 0.296 113 R C -1.146 174.983 176.300 -0.286 0.000 1.080 113 R CA -0.474 55.610 56.100 -0.027 0.000 0.922 113 R CB 0.773 31.044 30.300 -0.050 0.000 1.184 113 R HN 0.051 nan 8.270 nan 0.000 0.445 114 K N 4.138 124.142 120.400 -0.660 0.000 2.438 114 K HA -0.057 4.263 4.320 -0.000 0.000 0.270 114 K C 0.102 176.313 176.600 -0.649 0.000 1.095 114 K CA 0.778 56.410 56.287 -1.092 0.000 1.174 114 K CB 0.214 32.047 32.500 -1.112 0.000 0.830 114 K HN 0.528 nan 8.250 nan 0.000 0.487 115 I N 4.328 124.628 120.570 -0.449 0.000 2.578 115 I HA -0.055 4.115 4.170 -0.000 0.000 0.286 115 I C 0.948 177.012 176.117 -0.087 0.000 1.126 115 I CA 0.486 61.667 61.300 -0.198 0.000 1.380 115 I CB -0.088 37.849 38.000 -0.105 0.000 1.408 115 I HN 0.546 nan 8.210 nan 0.000 0.532 116 H N 4.115 123.097 119.070 -0.146 0.000 2.713 116 H HA 0.576 5.132 4.556 -0.000 0.000 0.340 116 H C -0.562 174.681 175.328 -0.141 0.000 1.271 116 H CA -0.928 55.041 56.048 -0.133 0.000 1.306 116 H CB 2.125 31.817 29.762 -0.116 0.000 1.839 116 H HN 0.393 nan 8.280 nan 0.000 0.627 117 T N 1.435 115.935 114.554 -0.089 0.000 3.999 117 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 117 T C -1.287 173.254 174.700 -0.265 0.000 0.606 117 T CA -0.571 61.416 62.100 -0.190 0.000 0.973 117 T CB -0.127 68.604 68.868 -0.228 0.000 1.182 117 T HN 0.207 nan 8.240 nan 0.000 0.494 118 V N 3.922 123.661 119.914 -0.293 0.000 2.439 118 V HA 0.575 4.695 4.120 -0.000 0.000 0.282 118 V C 0.239 176.077 176.094 -0.427 0.000 1.039 118 V CA -0.782 61.254 62.300 -0.440 0.000 0.913 118 V CB 1.564 33.052 31.823 -0.559 0.000 0.983 118 V HN 0.714 nan 8.190 nan 0.000 0.460 119 I N 5.291 125.610 120.570 -0.420 0.000 2.359 119 I HA 0.427 4.597 4.170 -0.000 0.000 0.284 119 I C -0.712 175.243 176.117 -0.270 0.000 1.018 119 I CA -0.320 60.846 61.300 -0.224 0.000 1.173 119 I CB 0.671 38.653 38.000 -0.030 0.000 1.326 119 I HN 0.540 nan 8.210 nan 0.000 0.462 120 Y N 3.101 123.312 120.300 -0.147 0.000 2.565 120 Y HA 0.345 4.895 4.550 -0.000 0.000 0.325 120 Y C 0.369 176.341 175.900 0.120 0.000 1.221 120 Y CA -0.700 57.379 58.100 -0.034 0.000 1.316 120 Y CB 0.785 39.175 38.460 -0.116 0.000 1.404 120 Y HN 0.374 nan 8.280 nan 0.000 0.527 121 D N -0.299 120.323 120.400 0.370 0.000 2.454 121 D HA 0.137 4.777 4.640 -0.000 0.000 0.225 121 D C 0.590 177.054 176.300 0.274 0.000 1.081 121 D CA -0.203 53.940 54.000 0.238 0.000 0.864 121 D CB 0.946 41.781 40.800 0.059 0.000 1.040 121 D HN 0.539 nan 8.370 nan 0.000 0.517 122 S N 3.051 118.971 115.700 0.367 0.000 2.500 122 S HA -0.190 4.280 4.470 -0.000 0.000 0.239 122 S C 1.748 176.459 174.600 0.185 0.000 0.989 122 S CA 0.162 58.549 58.200 0.313 0.000 0.951 122 S CB -0.129 63.268 63.200 0.327 0.000 0.759 122 S HN 0.470 nan 8.310 nan 0.000 0.523 123 L N 0.954 122.164 121.223 -0.022 0.000 2.376 123 L HA 0.193 4.533 4.340 -0.000 0.000 0.219 123 L C 2.009 178.802 176.870 -0.127 0.000 1.133 123 L CA 1.389 56.094 54.840 -0.225 0.000 0.816 123 L CB -0.456 41.335 42.059 -0.448 0.000 0.933 123 L HN 0.082 nan 8.230 nan 0.000 0.449 124 K N -0.367 119.987 120.400 -0.077 0.000 2.243 124 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 124 K C 1.879 178.456 176.600 -0.038 0.000 1.051 124 K CA 0.834 57.070 56.287 -0.084 0.000 0.970 124 K CB 0.080 32.537 32.500 -0.072 0.000 0.755 124 K HN 0.399 nan 8.250 nan 0.000 0.465 125 K N 0.125 120.520 120.400 -0.007 0.000 2.202 125 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 125 K C 0.459 177.056 176.600 -0.005 0.000 1.051 125 K CA 0.378 56.644 56.287 -0.035 0.000 0.977 125 K CB 0.403 32.848 32.500 -0.091 0.000 0.792 125 K HN -0.032 nan 8.250 nan 0.000 0.469 126 L N 2.065 123.312 121.223 0.040 0.000 2.366 126 L HA 0.287 4.627 4.340 -0.000 0.000 0.266 126 L C -2.320 174.577 176.870 0.045 0.000 1.010 126 L CA -1.746 53.175 54.840 0.135 0.000 0.879 126 L CB 1.791 43.932 42.059 0.137 0.000 1.228 126 L HN -0.306 nan 8.230 nan 0.000 0.439 127 P HA -0.013 nan 4.420 nan 0.000 0.288 127 P C -0.925 175.807 177.300 -0.946 0.000 1.448 127 P CA 1.026 63.678 63.100 -0.747 0.000 0.764 127 P CB -0.229 30.904 31.700 -0.944 0.000 1.472 128 F N -2.249 117.760 119.950 0.098 0.000 2.692 128 F HA 0.516 5.043 4.527 -0.000 0.000 0.320 128 F C -2.469 173.432 175.800 0.168 0.000 1.123 128 F CA -3.333 54.723 58.000 0.094 0.000 0.961 128 F CB -0.142 38.906 39.000 0.079 0.000 1.383 128 F HN -0.397 nan 8.300 nan 0.000 0.483 129 P HA 0.176 nan 4.420 nan 0.000 0.275 129 P C 0.835 178.210 177.300 0.124 0.000 1.227 129 P CA -0.146 63.080 63.100 0.209 0.000 0.781 129 P CB 0.976 32.743 31.700 0.111 0.000 0.906 130 V N 2.976 122.910 119.914 0.033 0.000 2.252 130 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 130 V C 2.267 178.308 176.094 -0.089 0.000 1.071 130 V CA 1.914 64.126 62.300 -0.147 0.000 1.050 130 V CB -0.897 30.839 31.823 -0.144 0.000 0.654 130 V HN 0.649 nan 8.190 nan 0.000 0.448 131 K N 0.008 120.390 120.400 -0.031 0.000 2.044 131 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 131 K C 2.170 178.759 176.600 -0.019 0.000 1.049 131 K CA 1.866 58.140 56.287 -0.021 0.000 0.927 131 K CB -0.442 32.057 32.500 -0.001 0.000 0.713 131 K HN 0.507 nan 8.250 nan 0.000 0.443 132 K N 0.970 121.371 120.400 0.001 0.000 2.057 132 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 132 K C 2.250 178.818 176.600 -0.054 0.000 1.049 132 K CA 0.909 57.190 56.287 -0.010 0.000 0.931 132 K CB -0.083 32.440 32.500 0.037 0.000 0.714 132 K HN 0.019 nan 8.250 nan 0.000 0.440 133 I N 1.080 121.598 120.570 -0.086 0.000 2.163 133 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 133 I C 2.528 178.572 176.117 -0.122 0.000 1.085 133 I CA 1.369 62.546 61.300 -0.205 0.000 1.347 133 I CB -0.524 37.241 38.000 -0.391 0.000 1.044 133 I HN 0.256 nan 8.210 nan 0.000 0.408 134 A N 0.732 123.484 122.820 -0.114 0.000 1.883 134 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 134 A C 2.416 180.008 177.584 0.014 0.000 1.186 134 A CA 2.193 54.197 52.037 -0.055 0.000 0.624 134 A CB -0.605 18.359 19.000 -0.060 0.000 0.822 134 A HN 0.392 nan 8.150 nan 0.000 0.444 135 K N -0.683 119.721 120.400 0.006 0.000 2.025 135 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 135 K C 1.270 177.886 176.600 0.027 0.000 1.049 135 K CA 1.709 58.002 56.287 0.011 0.000 0.933 135 K CB -0.192 32.306 32.500 -0.004 0.000 0.714 135 K HN 0.426 nan 8.250 nan 0.000 0.438 136 D N -0.272 120.158 120.400 0.050 0.000 2.183 136 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 136 D C 1.433 177.764 176.300 0.052 0.000 0.969 136 D CA 0.930 54.945 54.000 0.024 0.000 0.842 136 D CB -0.030 40.742 40.800 -0.047 0.000 0.957 136 D HN 0.209 nan 8.370 nan 0.000 0.484 137 F N 0.591 120.479 119.950 -0.103 0.000 2.797 137 F HA 0.183 4.709 4.527 -0.000 0.000 0.302 137 F C 0.620 176.390 175.800 -0.051 0.000 1.130 137 F CA -0.062 57.895 58.000 -0.071 0.000 1.387 137 F CB -0.143 38.818 39.000 -0.065 0.000 1.107 137 F HN -0.276 nan 8.300 nan 0.000 0.577 138 K N 1.049 121.519 120.400 0.117 0.000 3.239 138 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 138 K C -0.999 175.634 176.600 0.055 0.000 1.049 138 K CA 0.143 56.462 56.287 0.054 0.000 0.769 138 K CB -1.972 30.541 32.500 0.022 0.000 1.305 138 K HN 0.234 nan 8.250 nan 0.000 0.469 139 L N 0.474 121.727 121.223 0.050 0.000 2.329 139 L HA 0.318 4.658 4.340 -0.000 0.000 0.279 139 L C 0.796 177.664 176.870 -0.004 0.000 1.014 139 L CA -1.045 53.808 54.840 0.021 0.000 0.814 139 L CB 1.801 43.860 42.059 0.001 0.000 1.257 139 L HN -0.004 nan 8.230 nan 0.000 0.424 140 T N 2.267 116.815 114.554 -0.010 0.000 2.849 140 T HA 0.133 4.483 4.350 -0.000 0.000 0.289 140 T C -0.221 174.462 174.700 -0.029 0.000 1.010 140 T CA 0.349 62.438 62.100 -0.019 0.000 1.161 140 T CB 0.562 69.416 68.868 -0.023 0.000 0.989 140 T HN 0.347 nan 8.240 nan 0.000 0.523 141 V N 6.348 126.251 119.914 -0.019 0.000 2.668 141 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 141 V C -0.670 175.428 176.094 0.008 0.000 1.071 141 V CA -1.035 61.259 62.300 -0.011 0.000 0.894 141 V CB 1.550 33.367 31.823 -0.009 0.000 1.008 141 V HN 0.782 nan 8.190 nan 0.000 0.425 142 L N 6.601 127.838 121.223 0.024 0.000 2.367 142 L HA 0.421 4.761 4.340 -0.000 0.000 0.275 142 L C 0.641 177.586 176.870 0.125 0.000 1.129 142 L CA -0.120 54.745 54.840 0.041 0.000 0.839 142 L CB 0.446 42.486 42.059 -0.030 0.000 1.133 142 L HN 0.564 nan 8.230 nan 0.000 0.453 143 K N 2.134 122.589 120.400 0.091 0.000 2.258 143 K HA 0.541 4.860 4.320 -0.000 0.000 0.264 143 K C 0.523 177.225 176.600 0.169 0.000 1.007 143 K CA 0.354 56.698 56.287 0.095 0.000 0.941 143 K CB 0.951 33.481 32.500 0.051 0.000 0.966 143 K HN 0.844 nan 8.250 nan 0.000 0.480 144 G N 1.158 110.018 108.800 0.099 0.000 2.631 144 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.504 144 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.504 144 G C -1.291 173.528 174.900 -0.136 0.000 1.306 144 G CA -0.588 44.546 45.100 0.057 0.000 0.897 144 G HN 0.649 nan 8.290 nan 0.000 0.520 145 D N -1.661 118.496 120.400 -0.405 0.000 2.665 145 D HA 0.534 5.174 4.640 -0.000 0.000 0.287 145 D C -0.226 175.547 176.300 -0.878 0.000 1.266 145 D CA -0.472 53.060 54.000 -0.780 0.000 0.830 145 D CB 1.879 42.427 40.800 -0.421 0.000 1.356 145 D HN 0.447 nan 8.370 nan 0.000 0.437 146 I N 1.015 121.042 120.570 -0.905 0.000 2.823 146 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 146 I C 0.977 176.664 176.117 -0.718 0.000 1.091 146 I CA 0.026 60.957 61.300 -0.615 0.000 1.365 146 I CB 0.326 38.129 38.000 -0.328 0.000 1.427 146 I HN 0.118 nan 8.210 nan 0.000 0.583 147 D N 3.150 123.306 120.400 -0.407 0.000 2.563 147 D HA 0.055 4.695 4.640 -0.000 0.000 0.222 147 D C 0.784 176.909 176.300 -0.291 0.000 1.145 147 D CA -0.149 53.653 54.000 -0.330 0.000 1.001 147 D CB 0.108 40.806 40.800 -0.169 0.000 1.049 147 D HN 0.359 nan 8.370 nan 0.000 0.515 148 Y N 1.394 121.594 120.300 -0.166 0.000 2.062 148 Y HA -0.283 4.267 4.550 -0.000 0.000 0.276 148 Y C 2.321 178.046 175.900 -0.292 0.000 1.189 148 Y CA 1.396 59.361 58.100 -0.225 0.000 1.130 148 Y CB -0.786 37.452 38.460 -0.370 0.000 0.959 148 Y HN 0.583 nan 8.280 nan 0.000 0.499 149 H N 0.582 119.709 119.070 0.096 0.000 2.546 149 H HA -0.001 4.555 4.556 -0.000 0.000 0.277 149 H C 1.027 176.299 175.328 -0.093 0.000 1.004 149 H CA 0.518 56.571 56.048 0.009 0.000 1.231 149 H CB -0.281 29.495 29.762 0.023 0.000 1.382 149 H HN 0.279 nan 8.280 nan 0.000 0.580 150 K N 2.455 122.805 120.400 -0.083 0.000 2.530 150 K HA -0.113 4.207 4.320 -0.000 0.000 0.280 150 K C 0.033 176.477 176.600 -0.260 0.000 1.004 150 K CA 0.152 56.334 56.287 -0.174 0.000 1.071 150 K CB 0.394 32.737 32.500 -0.263 0.000 0.876 150 K HN 0.205 nan 8.250 nan 0.000 0.487 151 E N 4.197 124.287 120.200 -0.184 0.000 2.383 151 E HA -0.054 4.296 4.350 -0.000 0.000 0.257 151 E C -0.867 175.550 176.600 -0.305 0.000 1.079 151 E CA 0.217 56.508 56.400 -0.181 0.000 0.934 151 E CB 0.406 30.053 29.700 -0.088 0.000 0.978 151 E HN 0.354 nan 8.360 nan 0.000 0.462 152 R N 5.491 125.751 120.500 -0.400 0.000 2.412 152 R HA 0.318 4.658 4.340 -0.000 0.000 0.304 152 R C -2.383 173.813 176.300 -0.173 0.000 1.066 152 R CA -1.798 53.980 56.100 -0.538 0.000 0.923 152 R CB 1.288 30.880 30.300 -1.181 0.000 1.156 152 R HN 0.412 nan 8.270 nan 0.000 0.513 153 P HA 0.034 nan 4.420 nan 0.000 0.275 153 P C -0.201 177.162 177.300 0.105 0.000 1.270 153 P CA -0.590 62.539 63.100 0.048 0.000 0.791 153 P CB 0.562 32.300 31.700 0.062 0.000 1.089 154 V N 0.312 120.286 119.914 0.101 0.000 2.673 154 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 154 V C 1.637 177.812 176.094 0.135 0.000 1.046 154 V CA 1.543 63.917 62.300 0.124 0.000 1.126 154 V CB -0.365 31.519 31.823 0.101 0.000 0.934 154 V HN 1.022 nan 8.190 nan 0.000 0.487 155 G N 3.273 112.168 108.800 0.158 0.000 2.225 155 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 155 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 155 G C 0.168 175.153 174.900 0.142 0.000 0.988 155 G CA 0.303 45.482 45.100 0.131 0.000 0.625 155 G HN 1.257 nan 8.290 nan 0.000 0.527 156 Y N 2.554 122.889 120.300 0.058 0.000 3.119 156 Y HA 0.234 4.784 4.550 -0.000 0.000 0.348 156 Y C 0.651 176.593 175.900 0.070 0.000 1.267 156 Y CA 0.990 59.110 58.100 0.034 0.000 1.578 156 Y CB 0.482 38.933 38.460 -0.016 0.000 1.198 156 Y HN 0.244 nan 8.280 nan 0.000 0.615 157 K N 8.245 128.208 120.400 -0.728 0.000 2.240 157 K HA 0.327 4.647 4.320 -0.000 0.000 0.271 157 K C -0.514 175.711 176.600 -0.626 0.000 1.018 157 K CA -0.644 55.355 56.287 -0.480 0.000 0.874 157 K CB 1.212 33.540 32.500 -0.287 0.000 1.098 157 K HN 0.655 nan 8.250 nan 0.000 0.458 158 I N 3.102 123.604 120.570 -0.113 0.000 2.752 158 I HA -0.117 4.053 4.170 -0.000 0.000 0.289 158 I C 1.381 177.541 176.117 0.073 0.000 1.197 158 I CA 0.420 61.817 61.300 0.162 0.000 1.432 158 I CB 0.024 38.183 38.000 0.265 0.000 1.359 158 I HN 0.652 nan 8.210 nan 0.000 0.571 159 T N 3.458 118.098 114.554 0.145 0.000 2.849 159 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 159 T C -1.810 172.960 174.700 0.117 0.000 1.004 159 T CA -1.664 60.489 62.100 0.089 0.000 1.021 159 T CB 1.349 70.285 68.868 0.114 0.000 1.013 159 T HN 0.325 nan 8.240 nan 0.000 0.527 160 P HA -0.067 nan 4.420 nan 0.000 0.216 160 P C 1.508 178.849 177.300 0.068 0.000 1.150 160 P CA 0.839 63.956 63.100 0.029 0.000 0.837 160 P CB 0.099 31.783 31.700 -0.027 0.000 0.786 161 E N 0.418 120.653 120.200 0.059 0.000 2.038 161 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 161 E C 1.885 178.564 176.600 0.133 0.000 1.000 161 E CA 1.658 58.076 56.400 0.030 0.000 0.803 161 E CB -0.713 29.045 29.700 0.098 0.000 0.750 161 E HN 0.269 nan 8.360 nan 0.000 0.448 162 E N -1.010 119.353 120.200 0.272 0.000 2.051 162 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 162 E C 2.026 178.783 176.600 0.262 0.000 0.991 162 E CA 1.231 57.854 56.400 0.371 0.000 0.799 162 E CB -0.399 29.575 29.700 0.457 0.000 0.748 162 E HN 0.372 nan 8.360 nan 0.000 0.449 163 Y N 1.252 121.605 120.300 0.089 0.000 2.151 163 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 163 Y C 2.270 178.158 175.900 -0.021 0.000 1.166 163 Y CA 1.666 59.778 58.100 0.019 0.000 1.163 163 Y CB -0.258 38.203 38.460 0.000 0.000 0.974 163 Y HN 0.032 nan 8.280 nan 0.000 0.511 164 A N -0.561 122.346 122.820 0.145 0.000 1.877 164 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 164 A C 2.046 179.559 177.584 -0.119 0.000 1.186 164 A CA 1.808 53.826 52.037 -0.032 0.000 0.620 164 A CB -1.509 17.395 19.000 -0.160 0.000 0.822 164 A HN 0.680 nan 8.150 nan 0.000 0.443 165 Y N -0.019 120.268 120.300 -0.021 0.000 2.128 165 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 165 Y C 2.347 178.184 175.900 -0.105 0.000 1.154 165 Y CA 1.454 59.525 58.100 -0.049 0.000 1.149 165 Y CB -0.323 38.126 38.460 -0.018 0.000 0.976 165 Y HN 0.217 nan 8.280 nan 0.000 0.505 166 I N 0.156 120.738 120.570 0.020 0.000 2.163 166 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 166 I C 2.515 178.502 176.117 -0.218 0.000 1.085 166 I CA 1.663 62.883 61.300 -0.134 0.000 1.347 166 I CB -0.423 37.433 38.000 -0.240 0.000 1.044 166 I HN 0.176 nan 8.210 nan 0.000 0.408 167 K N 1.176 121.396 120.400 -0.300 0.000 2.057 167 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 167 K C 1.974 178.420 176.600 -0.257 0.000 1.050 167 K CA 1.686 57.761 56.287 -0.352 0.000 0.935 167 K CB -0.226 32.018 32.500 -0.427 0.000 0.715 167 K HN 0.341 nan 8.250 nan 0.000 0.439 168 N N 0.335 118.931 118.700 -0.174 0.000 2.043 168 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 168 N C 1.283 176.715 175.510 -0.130 0.000 1.037 168 N CA 1.642 54.614 53.050 -0.130 0.000 0.851 168 N CB -0.050 38.399 38.487 -0.063 0.000 1.027 168 N HN 0.179 nan 8.380 nan 0.000 0.422 169 D N 1.127 121.465 120.400 -0.103 0.000 2.108 169 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 169 D C 2.060 178.262 176.300 -0.164 0.000 0.995 169 D CA 1.677 55.607 54.000 -0.115 0.000 0.834 169 D CB -0.476 40.270 40.800 -0.090 0.000 0.967 169 D HN 0.584 nan 8.370 nan 0.000 0.446 170 I N -0.800 119.662 120.570 -0.181 0.000 2.361 170 I HA -0.222 3.947 4.170 -0.000 0.000 0.251 170 I C 2.391 178.372 176.117 -0.227 0.000 1.133 170 I CA 1.305 62.491 61.300 -0.190 0.000 1.413 170 I CB -0.458 37.435 38.000 -0.179 0.000 1.073 170 I HN -0.043 nan 8.210 nan 0.000 0.424 171 Q N 1.580 121.223 119.800 -0.262 0.000 2.123 171 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 171 Q C 2.338 178.175 176.000 -0.272 0.000 0.966 171 Q CA 1.569 57.173 55.803 -0.332 0.000 0.845 171 Q CB -0.047 28.511 28.738 -0.301 0.000 0.907 171 Q HN 0.630 nan 8.270 nan 0.000 0.439 172 I N 0.559 121.002 120.570 -0.211 0.000 2.163 172 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 172 I C 1.832 177.807 176.117 -0.237 0.000 1.085 172 I CA 0.856 62.038 61.300 -0.196 0.000 1.347 172 I CB -0.232 37.659 38.000 -0.183 0.000 1.044 172 I HN 0.339 nan 8.210 nan 0.000 0.408 173 I N 0.709 121.130 120.570 -0.248 0.000 2.676 173 I HA -0.148 4.022 4.170 -0.000 0.000 0.259 173 I C 2.730 178.736 176.117 -0.186 0.000 1.194 173 I CA 1.130 62.280 61.300 -0.249 0.000 1.473 173 I CB -1.456 36.408 38.000 -0.227 0.000 1.096 173 I HN 0.159 nan 8.210 nan 0.000 0.443 174 A N 0.793 123.490 122.820 -0.205 0.000 1.897 174 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 174 A C 2.233 179.777 177.584 -0.066 0.000 1.181 174 A CA 1.125 53.053 52.037 -0.183 0.000 0.620 174 A CB -0.428 18.317 19.000 -0.426 0.000 0.821 174 A HN 0.416 nan 8.150 nan 0.000 0.443 175 E N -0.099 120.050 120.200 -0.084 0.000 2.072 175 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 175 E C 2.325 178.945 176.600 0.033 0.000 0.985 175 E CA 0.903 57.344 56.400 0.069 0.000 0.801 175 E CB -0.273 29.459 29.700 0.054 0.000 0.750 175 E HN 0.609 nan 8.360 nan 0.000 0.452 176 A N 1.385 124.150 122.820 -0.091 0.000 1.855 176 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 176 A C 2.218 179.782 177.584 -0.033 0.000 1.191 176 A CA 1.030 52.979 52.037 -0.145 0.000 0.613 176 A CB -0.728 17.997 19.000 -0.459 0.000 0.829 176 A HN 0.122 nan 8.150 nan 0.000 0.442 177 L N -0.879 120.315 121.223 -0.049 0.000 2.131 177 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 177 L C 2.543 179.538 176.870 0.207 0.000 1.092 177 L CA 0.985 55.833 54.840 0.014 0.000 0.759 177 L CB -0.516 41.545 42.059 0.004 0.000 0.903 177 L HN 0.472 nan 8.230 nan 0.000 0.435 178 L N 0.290 121.625 121.223 0.188 0.000 2.017 178 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 178 L C 2.289 179.269 176.870 0.184 0.000 1.073 178 L CA 1.780 56.750 54.840 0.218 0.000 0.745 178 L CB -0.395 41.766 42.059 0.170 0.000 0.894 178 L HN 0.097 nan 8.230 nan 0.000 0.432 179 I N -0.871 119.785 120.570 0.142 0.000 2.567 179 I HA -0.274 3.896 4.170 -0.000 0.000 0.257 179 I C 2.396 178.578 176.117 0.109 0.000 1.184 179 I CA 0.854 62.233 61.300 0.131 0.000 1.451 179 I CB -0.314 37.782 38.000 0.160 0.000 1.089 179 I HN 0.483 nan 8.210 nan 0.000 0.441 180 Q N 0.204 120.039 119.800 0.059 0.000 2.008 180 Q HA -0.091 4.249 4.340 -0.000 0.000 0.196 180 Q C 2.294 178.241 176.000 -0.087 0.000 0.973 180 Q CA 1.419 57.184 55.803 -0.064 0.000 0.826 180 Q CB -0.211 28.379 28.738 -0.246 0.000 0.894 180 Q HN 0.422 nan 8.270 nan 0.000 0.439 181 F N 1.567 121.528 119.950 0.019 0.000 2.202 181 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 181 F C 2.014 177.836 175.800 0.037 0.000 1.082 181 F CA 0.923 58.935 58.000 0.019 0.000 1.313 181 F CB -0.065 38.935 39.000 -0.001 0.000 1.024 181 F HN -0.074 nan 8.300 nan 0.000 0.495 182 K N 0.459 120.985 120.400 0.211 0.000 2.687 182 K HA -0.117 4.203 4.320 -0.000 0.000 0.197 182 K C 0.304 176.973 176.600 0.115 0.000 1.018 182 K CA 0.721 57.092 56.287 0.141 0.000 1.035 182 K CB -0.325 32.242 32.500 0.112 0.000 0.834 182 K HN 0.500 nan 8.250 nan 0.000 0.496 183 Q N -1.056 118.816 119.800 0.121 0.000 1.936 183 Q HA 0.119 4.459 4.340 -0.000 0.000 0.196 183 Q C -0.263 175.811 176.000 0.123 0.000 0.792 183 Q CA -0.083 55.792 55.803 0.120 0.000 0.972 183 Q CB 1.741 30.567 28.738 0.146 0.000 1.235 183 Q HN 0.302 nan 8.270 nan 0.000 0.419 184 G N 1.871 110.740 108.800 0.115 0.000 2.462 184 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.283 184 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.283 184 G C -0.220 174.729 174.900 0.082 0.000 1.043 184 G CA -0.009 45.154 45.100 0.106 0.000 1.300 184 G HN 0.320 nan 8.290 nan 0.000 0.518 185 L N 0.730 121.972 121.223 0.031 0.000 2.625 185 L HA 0.206 4.546 4.340 -0.000 0.000 0.295 185 L C 0.606 177.360 176.870 -0.193 0.000 1.368 185 L CA -0.327 54.475 54.840 -0.064 0.000 0.685 185 L CB 0.427 42.430 42.059 -0.093 0.000 1.012 185 L HN 0.432 nan 8.230 nan 0.000 0.523 186 D N -0.958 119.431 120.400 -0.019 0.000 2.340 186 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 186 D C 0.867 177.211 176.300 0.073 0.000 1.039 186 D CA -0.278 53.798 54.000 0.127 0.000 0.866 186 D CB 0.476 41.444 40.800 0.279 0.000 0.913 186 D HN 0.181 nan 8.370 nan 0.000 0.523 187 R N 0.713 121.198 120.500 -0.024 0.000 2.801 187 R HA 0.131 4.471 4.340 -0.000 0.000 0.273 187 R C 1.342 177.617 176.300 -0.041 0.000 1.080 187 R CA -0.216 55.874 56.100 -0.015 0.000 1.197 187 R CB 0.486 30.774 30.300 -0.019 0.000 1.109 187 R HN 0.147 nan 8.270 nan 0.000 0.535 188 M N 0.095 119.686 119.600 -0.015 0.000 2.349 188 M HA -0.083 4.397 4.480 -0.000 0.000 0.266 188 M C 0.281 176.615 176.300 0.056 0.000 1.076 188 M CA 1.304 56.604 55.300 -0.001 0.000 1.126 188 M CB 0.264 32.911 32.600 0.078 0.000 1.392 188 M HN 0.720 nan 8.290 nan 0.000 0.440 189 T N -4.291 110.287 114.554 0.040 0.000 2.887 189 T HA 0.701 5.051 4.350 -0.000 0.000 0.292 189 T C 0.693 175.382 174.700 -0.019 0.000 1.087 189 T CA -0.470 61.651 62.100 0.035 0.000 1.009 189 T CB 1.465 70.389 68.868 0.094 0.000 1.203 189 T HN 0.093 nan 8.240 nan 0.000 0.518 190 A N 1.060 123.861 122.820 -0.031 0.000 1.865 190 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 190 A C 2.401 179.957 177.584 -0.045 0.000 1.191 190 A CA 2.181 54.191 52.037 -0.045 0.000 0.623 190 A CB -1.770 17.201 19.000 -0.049 0.000 0.826 190 A HN 1.249 nan 8.150 nan 0.000 0.444 191 G N -0.757 108.015 108.800 -0.048 0.000 2.440 191 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 191 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 191 G C 1.827 176.691 174.900 -0.059 0.000 1.154 191 G CA 1.395 46.457 45.100 -0.064 0.000 0.767 191 G HN 0.487 nan 8.290 nan 0.000 0.552 192 S N 0.767 116.440 115.700 -0.045 0.000 2.370 192 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 192 S C 2.027 176.609 174.600 -0.031 0.000 1.033 192 S CA 1.428 59.604 58.200 -0.040 0.000 1.011 192 S CB -0.283 62.905 63.200 -0.019 0.000 0.852 192 S HN 0.389 nan 8.310 nan 0.000 0.457 193 D N 1.243 121.623 120.400 -0.034 0.000 2.097 193 D HA -0.035 4.605 4.640 -0.000 0.000 0.195 193 D C 2.194 178.499 176.300 0.007 0.000 0.989 193 D CA 1.029 55.013 54.000 -0.028 0.000 0.827 193 D CB -0.494 40.268 40.800 -0.064 0.000 0.966 193 D HN 0.258 nan 8.370 nan 0.000 0.456 194 S N 0.570 116.269 115.700 -0.001 0.000 2.370 194 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 194 S C 1.867 176.512 174.600 0.076 0.000 1.033 194 S CA 0.413 58.648 58.200 0.059 0.000 1.011 194 S CB -0.267 62.951 63.200 0.030 0.000 0.852 194 S HN 0.142 nan 8.310 nan 0.000 0.457 195 L N 2.023 123.257 121.223 0.018 0.000 2.083 195 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 195 L C 2.152 179.055 176.870 0.055 0.000 1.083 195 L CA 1.823 56.684 54.840 0.035 0.000 0.752 195 L CB -0.561 41.456 42.059 -0.071 0.000 0.899 195 L HN 0.176 nan 8.230 nan 0.000 0.433 196 K N -1.024 119.395 120.400 0.033 0.000 2.025 196 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 196 K C 1.969 178.643 176.600 0.123 0.000 1.049 196 K CA 1.339 57.644 56.287 0.030 0.000 0.933 196 K CB -0.620 31.899 32.500 0.031 0.000 0.714 196 K HN 0.439 nan 8.250 nan 0.000 0.438 197 G N 0.234 109.177 108.800 0.237 0.000 2.470 197 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 197 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 197 G C 1.240 176.466 174.900 0.543 0.000 1.121 197 G CA 0.443 45.800 45.100 0.430 0.000 0.766 197 G HN 0.390 nan 8.290 nan 0.000 0.553 198 F N 1.218 121.309 119.950 0.235 0.000 2.234 198 F HA 0.217 4.744 4.527 -0.000 0.000 0.296 198 F C 2.516 178.391 175.800 0.125 0.000 1.089 198 F CA 1.084 59.161 58.000 0.129 0.000 1.343 198 F CB -0.047 38.882 39.000 -0.118 0.000 1.040 198 F HN 0.016 nan 8.300 nan 0.000 0.498 199 K N 0.075 120.380 120.400 -0.158 0.000 2.057 199 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 199 K C 1.747 178.249 176.600 -0.162 0.000 1.050 199 K CA 1.521 57.629 56.287 -0.298 0.000 0.935 199 K CB -0.364 31.943 32.500 -0.322 0.000 0.715 199 K HN 0.227 nan 8.250 nan 0.000 0.439 200 D N 1.031 121.411 120.400 -0.033 0.000 2.149 200 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 200 D C 1.891 178.197 176.300 0.010 0.000 0.990 200 D CA 1.151 55.162 54.000 0.018 0.000 0.839 200 D CB -0.085 40.774 40.800 0.098 0.000 0.948 200 D HN 0.234 nan 8.370 nan 0.000 0.460 201 I N 0.541 121.130 120.570 0.033 0.000 2.277 201 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 201 I C 2.129 178.201 176.117 -0.075 0.000 1.094 201 I CA 0.757 62.079 61.300 0.037 0.000 1.393 201 I CB -0.118 38.009 38.000 0.211 0.000 1.078 201 I HN -0.012 nan 8.210 nan 0.000 0.417 202 I N -2.584 117.845 120.570 -0.235 0.000 3.883 202 I HA 0.266 4.435 4.170 -0.000 0.000 0.326 202 I C -0.024 175.984 176.117 -0.182 0.000 1.283 202 I CA -0.010 61.144 61.300 -0.243 0.000 1.161 202 I CB -0.213 37.549 38.000 -0.396 0.000 1.012 202 I HN -0.011 nan 8.210 nan 0.000 0.421 203 T N 0.260 114.726 114.554 -0.147 0.000 0.552 203 T HA -0.150 4.200 4.350 -0.000 0.000 0.773 203 T C 0.864 175.532 174.700 -0.053 0.000 0.992 203 T CA 0.503 62.551 62.100 -0.087 0.000 4.070 203 T CB -0.995 67.830 68.868 -0.071 0.000 2.299 203 T HN 0.470 nan 8.240 nan 0.000 0.397 204 T N 2.667 117.201 114.554 -0.035 0.000 2.737 204 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 204 T C 2.063 176.808 174.700 0.075 0.000 1.040 204 T CA 1.897 64.007 62.100 0.017 0.000 1.142 204 T CB -0.129 68.736 68.868 -0.006 0.000 0.861 204 T HN 0.678 nan 8.240 nan 0.000 0.456 205 K N 1.070 121.483 120.400 0.022 0.000 2.009 205 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 205 K C 2.393 178.988 176.600 -0.008 0.000 1.049 205 K CA 1.595 57.889 56.287 0.013 0.000 0.929 205 K CB -0.139 32.355 32.500 -0.010 0.000 0.714 205 K HN 0.183 nan 8.250 nan 0.000 0.440 206 K N -0.323 120.048 120.400 -0.048 0.000 2.097 206 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 206 K C 2.023 178.527 176.600 -0.161 0.000 1.049 206 K CA 1.362 57.575 56.287 -0.123 0.000 0.933 206 K CB -0.245 32.155 32.500 -0.167 0.000 0.717 206 K HN 0.142 nan 8.250 nan 0.000 0.442 207 F N 1.944 121.763 119.950 -0.219 0.000 2.091 207 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 207 F C 1.805 177.535 175.800 -0.116 0.000 1.103 207 F CA 1.821 59.707 58.000 -0.190 0.000 1.228 207 F CB 0.036 39.021 39.000 -0.024 0.000 0.984 207 F HN -0.057 nan 8.300 nan 0.000 0.477 208 K N -0.165 120.296 120.400 0.101 0.000 2.148 208 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 208 K C 2.116 178.691 176.600 -0.043 0.000 1.050 208 K CA 1.397 57.721 56.287 0.061 0.000 0.942 208 K CB -0.178 32.392 32.500 0.118 0.000 0.724 208 K HN 0.244 nan 8.250 nan 0.000 0.446 209 K N 0.810 121.155 120.400 -0.092 0.000 2.116 209 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 209 K C 1.788 178.304 176.600 -0.140 0.000 1.052 209 K CA 0.692 56.928 56.287 -0.084 0.000 0.952 209 K CB 0.332 32.785 32.500 -0.079 0.000 0.729 209 K HN -0.098 nan 8.250 nan 0.000 0.446 210 V N 0.501 120.206 119.914 -0.349 0.000 2.535 210 V HA -0.036 4.084 4.120 -0.000 0.000 0.246 210 V C 0.852 176.602 176.094 -0.573 0.000 1.045 210 V CA 1.083 63.076 62.300 -0.512 0.000 1.058 210 V CB -0.185 31.061 31.823 -0.961 0.000 0.689 210 V HN 0.173 nan 8.190 nan 0.000 0.461 211 F N 2.331 121.992 119.950 -0.483 0.000 2.550 211 F HA 0.372 4.899 4.527 -0.000 0.000 0.312 211 F C -1.998 173.695 175.800 -0.179 0.000 1.256 211 F CA -2.219 55.415 58.000 -0.611 0.000 1.182 211 F CB 0.454 38.982 39.000 -0.787 0.000 1.383 211 F HN 0.145 nan 8.300 nan 0.000 0.541 212 P HA 0.033 nan 4.420 nan 0.000 0.272 212 P C -0.032 177.420 177.300 0.254 0.000 1.240 212 P CA -0.046 63.158 63.100 0.174 0.000 0.791 212 P CB 0.994 32.788 31.700 0.157 0.000 0.978 213 T N 1.694 116.357 114.554 0.181 0.000 2.907 213 T HA 0.315 4.665 4.350 -0.000 0.000 0.298 213 T C 0.473 175.257 174.700 0.139 0.000 1.017 213 T CA -0.108 62.085 62.100 0.156 0.000 1.118 213 T CB -0.044 68.890 68.868 0.111 0.000 0.948 213 T HN 0.179 nan 8.240 nan 0.000 0.531 214 L N 1.935 123.225 121.223 0.112 0.000 2.358 214 L HA 0.523 4.863 4.340 -0.000 0.000 0.268 214 L C 1.041 177.937 176.870 0.043 0.000 1.032 214 L CA -1.145 53.744 54.840 0.082 0.000 0.805 214 L CB 1.225 43.319 42.059 0.058 0.000 1.253 214 L HN 0.690 nan 8.230 nan 0.000 0.452 215 S N -0.124 115.593 115.700 0.030 0.000 2.600 215 S HA 0.234 4.704 4.470 -0.000 0.000 0.265 215 S C 1.149 175.743 174.600 -0.011 0.000 1.325 215 S CA -0.686 57.521 58.200 0.012 0.000 1.002 215 S CB 0.810 64.016 63.200 0.010 0.000 0.921 215 S HN 0.564 nan 8.310 nan 0.000 0.554 216 L N 1.365 122.579 121.223 -0.016 0.000 2.021 216 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 216 L C 2.845 179.676 176.870 -0.064 0.000 1.074 216 L CA 1.946 56.766 54.840 -0.034 0.000 0.760 216 L CB -1.304 40.741 42.059 -0.025 0.000 0.889 216 L HN 1.000 nan 8.230 nan 0.000 0.433 217 G N -0.664 108.103 108.800 -0.056 0.000 2.404 217 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 217 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 217 G C 1.485 176.313 174.900 -0.120 0.000 1.174 217 G CA 0.420 45.470 45.100 -0.083 0.000 0.780 217 G HN 0.117 nan 8.290 nan 0.000 0.537 218 L N 1.093 122.272 121.223 -0.073 0.000 2.021 218 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 218 L C 2.436 179.239 176.870 -0.111 0.000 1.074 218 L CA 1.840 56.642 54.840 -0.063 0.000 0.760 218 L CB -0.508 41.545 42.059 -0.010 0.000 0.889 218 L HN 0.161 nan 8.230 nan 0.000 0.433 219 D N -0.858 119.473 120.400 -0.116 0.000 2.097 219 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 219 D C 2.208 178.354 176.300 -0.257 0.000 0.989 219 D CA 1.187 55.098 54.000 -0.149 0.000 0.827 219 D CB 0.049 40.783 40.800 -0.111 0.000 0.966 219 D HN 0.319 nan 8.370 nan 0.000 0.456 220 K N 0.906 121.119 120.400 -0.311 0.000 2.032 220 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 220 K C 1.884 177.887 176.600 -0.996 0.000 1.048 220 K CA 1.324 57.303 56.287 -0.514 0.000 0.927 220 K CB 0.093 32.352 32.500 -0.402 0.000 0.712 220 K HN 0.142 nan 8.250 nan 0.000 0.441 221 E N 0.076 119.772 120.200 -0.839 0.000 2.072 221 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 221 E C 2.059 178.269 176.600 -0.649 0.000 0.985 221 E CA 1.173 56.943 56.400 -1.050 0.000 0.801 221 E CB 0.044 29.458 29.700 -0.477 0.000 0.750 221 E HN 0.118 nan 8.360 nan 0.000 0.452 222 V N 1.473 121.202 119.914 -0.308 0.000 2.407 222 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 222 V C 2.228 178.215 176.094 -0.179 0.000 1.055 222 V CA 1.733 63.967 62.300 -0.110 0.000 1.049 222 V CB -0.478 31.314 31.823 -0.051 0.000 0.662 222 V HN 0.188 nan 8.190 nan 0.000 0.455 223 R N -1.386 118.938 120.500 -0.294 0.000 2.148 223 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 223 R C 2.274 178.472 176.300 -0.169 0.000 1.103 223 R CA 1.501 57.463 56.100 -0.229 0.000 0.983 223 R CB -0.451 29.703 30.300 -0.243 0.000 0.874 223 R HN 0.582 nan 8.270 nan 0.000 0.451 224 Y N 1.279 121.387 120.300 -0.320 0.000 2.102 224 Y HA -0.231 4.319 4.550 -0.000 0.000 0.280 224 Y C 1.400 177.218 175.900 -0.137 0.000 1.178 224 Y CA 0.024 57.898 58.100 -0.376 0.000 1.146 224 Y CB -0.243 37.634 38.460 -0.972 0.000 0.968 224 Y HN 0.112 nan 8.280 nan 0.000 0.504 225 A N 0.640 123.526 122.820 0.110 0.000 2.545 225 A HA -0.058 4.261 4.320 -0.000 0.000 0.253 225 A C -0.316 177.320 177.584 0.087 0.000 1.074 225 A CA -0.321 51.796 52.037 0.133 0.000 0.760 225 A CB -0.837 18.213 19.000 0.082 0.000 1.005 225 A HN 0.393 nan 8.150 nan 0.000 0.506 226 Y N 2.963 123.263 120.300 0.001 0.000 2.812 226 Y HA 0.150 4.700 4.550 -0.000 0.000 0.348 226 Y C 1.299 177.193 175.900 -0.011 0.000 1.274 226 Y CA 1.445 59.540 58.100 -0.008 0.000 1.489 226 Y CB 0.478 38.928 38.460 -0.017 0.000 1.348 226 Y HN 0.729 nan 8.280 nan 0.000 0.646 227 R N 2.741 122.704 120.500 -0.894 0.000 2.499 227 R HA 0.455 4.795 4.340 -0.000 0.000 0.252 227 R C -0.705 175.214 176.300 -0.635 0.000 1.309 227 R CA -0.016 55.747 56.100 -0.562 0.000 1.425 227 R CB -0.228 29.936 30.300 -0.227 0.000 1.392 227 R HN 0.801 nan 8.270 nan 0.000 0.766 228 G N -0.367 107.739 108.800 -1.157 0.000 3.108 228 G HA2 0.698 4.658 3.960 -0.000 0.000 0.268 228 G HA3 0.698 4.658 3.960 -0.000 0.000 0.268 228 G C -0.474 174.525 174.900 0.164 0.000 1.361 228 G CA -0.554 44.338 45.100 -0.347 0.000 1.047 228 G HN 0.271 nan 8.290 nan 0.000 0.540 229 G N -1.613 107.368 108.800 0.302 0.000 2.557 229 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 229 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 229 G C -1.388 173.785 174.900 0.455 0.000 1.237 229 G CA -0.550 44.768 45.100 0.364 0.000 0.978 229 G HN 0.469 nan 8.290 nan 0.000 0.498 230 F N 0.924 121.022 119.950 0.247 0.000 2.375 230 F HA 0.571 5.098 4.527 -0.000 0.000 0.361 230 F C -0.206 175.723 175.800 0.216 0.000 1.117 230 F CA -0.679 57.476 58.000 0.258 0.000 1.037 230 F CB 1.604 40.706 39.000 0.169 0.000 1.192 230 F HN 0.250 nan 8.300 nan 0.000 0.452 231 T N 5.715 120.123 114.554 -0.243 0.000 2.890 231 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 231 T C -1.834 172.708 174.700 -0.263 0.000 0.993 231 T CA -0.424 61.529 62.100 -0.244 0.000 0.979 231 T CB 0.628 69.510 68.868 0.024 0.000 0.967 231 T HN 0.644 nan 8.240 nan 0.000 0.441 232 W N 4.834 125.699 121.300 -0.726 0.000 3.217 232 W HA 0.696 5.356 4.660 -0.000 0.000 0.323 232 W C -2.582 173.777 176.519 -0.266 0.000 1.216 232 W CA -1.198 55.815 57.345 -0.553 0.000 1.194 232 W CB 1.219 30.099 29.460 -0.965 0.000 1.397 232 W HN 0.511 nan 8.180 nan 0.000 0.537 233 L N 6.697 127.475 121.223 -0.741 0.000 2.342 233 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 233 L C -0.503 175.658 176.870 -1.183 0.000 0.997 233 L CA -0.610 53.839 54.840 -0.652 0.000 0.838 233 L CB 0.931 42.916 42.059 -0.124 0.000 1.224 233 L HN 0.532 nan 8.230 nan 0.000 0.416 234 N N 3.365 121.258 118.700 -1.345 0.000 2.365 234 N HA -0.079 4.660 4.740 -0.000 0.000 0.265 234 N C 0.626 175.933 175.510 -0.339 0.000 1.288 234 N CA 0.492 53.000 53.050 -0.902 0.000 0.869 234 N CB 0.588 38.829 38.487 -0.410 0.000 1.071 234 N HN 0.664 nan 8.380 nan 0.000 0.480 235 D N 3.129 123.406 120.400 -0.204 0.000 2.182 235 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 235 D C 1.536 177.761 176.300 -0.124 0.000 0.986 235 D CA 0.862 54.801 54.000 -0.102 0.000 0.847 235 D CB 0.122 40.908 40.800 -0.022 0.000 0.942 235 D HN 0.650 nan 8.370 nan 0.000 0.467 236 R N 0.060 120.446 120.500 -0.191 0.000 2.154 236 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 236 R C 1.390 177.350 176.300 -0.567 0.000 1.155 236 R CA 1.312 57.172 56.100 -0.399 0.000 0.979 236 R CB -0.188 29.777 30.300 -0.558 0.000 0.869 236 R HN 0.167 nan 8.270 nan 0.000 0.452 237 F N 0.165 120.042 119.950 -0.123 0.000 2.678 237 F HA 0.270 4.797 4.527 -0.000 0.000 0.305 237 F C 0.418 176.183 175.800 -0.057 0.000 1.090 237 F CA -0.480 57.466 58.000 -0.090 0.000 1.272 237 F CB 0.275 39.187 39.000 -0.146 0.000 1.060 237 F HN -0.189 nan 8.300 nan 0.000 0.576 238 K N 2.095 122.520 120.400 0.041 0.000 2.453 238 K HA -0.081 4.239 4.320 -0.000 0.000 0.280 238 K C 0.514 177.143 176.600 0.049 0.000 1.045 238 K CA 0.582 56.890 56.287 0.036 0.000 1.059 238 K CB -0.049 32.446 32.500 -0.009 0.000 0.901 238 K HN 0.364 nan 8.250 nan 0.000 0.475 239 E N 1.245 121.487 120.200 0.069 0.000 2.883 239 E HA -0.279 4.071 4.350 -0.000 0.000 0.271 239 E C -1.000 175.644 176.600 0.073 0.000 1.049 239 E CA 0.981 57.410 56.400 0.048 0.000 0.817 239 E CB -0.636 29.067 29.700 0.005 0.000 1.407 239 E HN 0.564 nan 8.360 nan 0.000 0.434 240 K N 0.834 121.304 120.400 0.117 0.000 2.207 240 K HA 0.349 4.669 4.320 -0.000 0.000 0.255 240 K C -0.192 176.518 176.600 0.183 0.000 0.941 240 K CA -0.575 55.789 56.287 0.128 0.000 0.825 240 K CB 1.733 34.300 32.500 0.112 0.000 1.119 240 K HN 0.048 nan 8.250 nan 0.000 0.430 241 E N 4.094 124.403 120.200 0.181 0.000 2.289 241 E HA 0.183 4.533 4.350 -0.000 0.000 0.278 241 E C -0.553 176.180 176.600 0.220 0.000 1.032 241 E CA -0.386 56.152 56.400 0.231 0.000 0.854 241 E CB 0.567 30.421 29.700 0.258 0.000 1.046 241 E HN 0.492 nan 8.360 nan 0.000 0.409 242 I N 0.752 121.469 120.570 0.245 0.000 3.170 242 I HA 0.737 4.907 4.170 -0.000 0.000 0.312 242 I C 0.526 176.784 176.117 0.235 0.000 1.085 242 I CA -1.017 60.431 61.300 0.248 0.000 0.999 242 I CB 1.697 39.876 38.000 0.299 0.000 1.233 242 I HN 0.527 nan 8.210 nan 0.000 0.467 243 G N 1.276 110.212 108.800 0.227 0.000 2.666 243 G HA2 0.304 4.264 3.960 -0.000 0.000 0.207 243 G HA3 0.304 4.264 3.960 -0.000 0.000 0.207 243 G C -0.389 174.702 174.900 0.318 0.000 1.481 243 G CA -0.664 44.563 45.100 0.210 0.000 1.071 243 G HN 0.798 nan 8.290 nan 0.000 0.572 244 E N -0.677 119.652 120.200 0.215 0.000 2.436 244 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 244 E C 0.314 176.881 176.600 -0.054 0.000 1.063 244 E CA 0.768 57.249 56.400 0.135 0.000 0.944 244 E CB 0.635 30.370 29.700 0.058 0.000 0.950 244 E HN 0.645 nan 8.360 nan 0.000 0.444 245 G N 0.738 109.152 108.800 -0.643 0.000 2.495 245 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 245 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 245 G C -1.199 173.021 174.900 -1.132 0.000 1.397 245 G CA -0.807 43.783 45.100 -0.850 0.000 0.790 245 G HN 0.434 nan 8.290 nan 0.000 0.486 246 M N -1.046 118.150 119.600 -0.673 0.000 2.667 246 M HA 0.876 5.356 4.480 -0.000 0.000 0.286 246 M C -1.565 174.550 176.300 -0.308 0.000 1.270 246 M CA -1.109 53.887 55.300 -0.507 0.000 0.826 246 M CB 2.134 34.436 32.600 -0.496 0.000 1.743 246 M HN 0.391 nan 8.290 nan 0.000 0.460 247 V N 1.376 121.099 119.914 -0.319 0.000 2.656 247 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 247 V C -1.507 174.469 176.094 -0.196 0.000 1.051 247 V CA -0.374 61.815 62.300 -0.184 0.000 0.893 247 V CB 2.111 33.790 31.823 -0.241 0.000 0.999 247 V HN 0.744 nan 8.190 nan 0.000 0.426 248 F N 1.511 121.540 119.950 0.131 0.000 2.540 248 F HA 0.651 5.178 4.527 -0.000 0.000 0.317 248 F C -0.199 175.877 175.800 0.461 0.000 1.104 248 F CA -0.628 57.535 58.000 0.271 0.000 0.913 248 F CB 2.021 41.151 39.000 0.217 0.000 1.170 248 F HN 0.395 nan 8.300 nan 0.000 0.450 249 D N 1.320 122.059 120.400 0.564 0.000 2.498 249 D HA 0.489 5.129 4.640 -0.000 0.000 0.247 249 D C -0.917 175.509 176.300 0.210 0.000 1.070 249 D CA -0.252 53.973 54.000 0.376 0.000 0.842 249 D CB 2.528 43.474 40.800 0.243 0.000 1.361 249 D HN 0.106 nan 8.370 nan 0.000 0.484 250 V N 3.036 122.867 119.914 -0.139 0.000 2.614 250 V HA 0.119 4.239 4.120 -0.000 0.000 0.291 250 V C 0.314 176.317 176.094 -0.153 0.000 1.049 250 V CA -0.558 61.480 62.300 -0.437 0.000 1.038 250 V CB 0.719 32.049 31.823 -0.822 0.000 0.980 250 V HN 0.453 nan 8.190 nan 0.000 0.481 251 N N 3.421 122.067 118.700 -0.090 0.000 2.400 251 N HA 0.072 4.812 4.740 -0.000 0.000 0.267 251 N C 0.307 175.793 175.510 -0.041 0.000 1.208 251 N CA 0.230 53.269 53.050 -0.017 0.000 0.951 251 N CB 0.697 39.200 38.487 0.026 0.000 1.227 251 N HN 0.789 nan 8.380 nan 0.000 0.488 252 S N 0.925 116.617 115.700 -0.013 0.000 3.625 252 S HA -0.173 4.297 4.470 -0.000 0.000 0.426 252 S C 1.220 175.793 174.600 -0.044 0.000 0.884 252 S CA -0.043 58.161 58.200 0.007 0.000 1.322 252 S CB -1.117 62.095 63.200 0.020 0.000 0.905 252 S HN 0.595 nan 8.310 nan 0.000 0.586 253 L N 1.784 122.954 121.223 -0.089 0.000 1.978 253 L HA -0.174 4.166 4.340 -0.000 0.000 0.218 253 L C 1.853 178.546 176.870 -0.295 0.000 1.075 253 L CA 2.290 56.988 54.840 -0.236 0.000 0.767 253 L CB -0.523 41.356 42.059 -0.300 0.000 0.890 253 L HN 0.678 nan 8.230 nan 0.000 0.434 254 Y N -0.619 119.608 120.300 -0.122 0.000 2.163 254 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 254 Y C -0.215 175.618 175.900 -0.111 0.000 1.136 254 Y CA 1.634 59.629 58.100 -0.175 0.000 1.147 254 Y CB -2.040 36.265 38.460 -0.259 0.000 0.987 254 Y HN 0.260 nan 8.280 nan 0.000 0.509 255 P HA -0.221 nan 4.420 nan 0.000 0.217 255 P C 1.282 178.625 177.300 0.071 0.000 1.148 255 P CA 2.288 65.442 63.100 0.091 0.000 0.828 255 P CB -0.109 31.659 31.700 0.113 0.000 0.783 256 A N -0.517 122.306 122.820 0.006 0.000 1.873 256 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 256 A C 2.210 179.791 177.584 -0.005 0.000 1.186 256 A CA 1.392 53.428 52.037 -0.002 0.000 0.616 256 A CB -1.198 17.755 19.000 -0.078 0.000 0.823 256 A HN 0.091 nan 8.150 nan 0.000 0.442 257 Q N -0.387 119.362 119.800 -0.085 0.000 2.084 257 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 257 Q C 2.100 178.049 176.000 -0.085 0.000 0.978 257 Q CA 1.726 57.460 55.803 -0.115 0.000 0.844 257 Q CB -0.578 28.091 28.738 -0.116 0.000 0.898 257 Q HN 0.790 nan 8.270 nan 0.000 0.426 258 M N -1.166 118.388 119.600 -0.077 0.000 2.296 258 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 258 M C 1.844 178.203 176.300 0.098 0.000 1.064 258 M CA 1.102 56.319 55.300 -0.140 0.000 1.109 258 M CB -0.298 32.004 32.600 -0.497 0.000 1.396 258 M HN 0.108 nan 8.290 nan 0.000 0.430 259 Y N 0.521 120.831 120.300 0.016 0.000 2.220 259 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 259 Y C 2.546 178.470 175.900 0.039 0.000 1.129 259 Y CA 1.826 59.973 58.100 0.079 0.000 1.161 259 Y CB 0.304 38.803 38.460 0.064 0.000 0.997 259 Y HN 0.289 nan 8.280 nan 0.000 0.522 260 S N -1.718 114.010 115.700 0.046 0.000 2.631 260 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 260 S C 0.463 174.954 174.600 -0.181 0.000 1.068 260 S CA -0.609 57.557 58.200 -0.056 0.000 0.995 260 S CB 0.121 63.332 63.200 0.019 0.000 0.944 260 S HN -0.031 nan 8.310 nan 0.000 0.529 261 R N 1.327 121.639 120.500 -0.313 0.000 2.738 261 R HA 0.291 4.631 4.340 -0.000 0.000 0.268 261 R C -0.335 175.791 176.300 -0.290 0.000 1.062 261 R CA -0.666 55.064 56.100 -0.618 0.000 1.158 261 R CB -0.119 29.449 30.300 -1.220 0.000 1.046 261 R HN 0.333 nan 8.270 nan 0.000 0.493 262 L N 2.770 123.870 121.223 -0.205 0.000 2.361 262 L HA 0.213 4.553 4.340 -0.000 0.000 0.278 262 L C -0.554 176.420 176.870 0.173 0.000 1.113 262 L CA 0.608 55.486 54.840 0.064 0.000 0.849 262 L CB -0.007 42.160 42.059 0.179 0.000 1.155 262 L HN 0.368 nan 8.230 nan 0.000 0.452 263 L N 6.354 127.646 121.223 0.116 0.000 2.323 263 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 263 L C -2.116 174.777 176.870 0.038 0.000 1.012 263 L CA -2.163 52.741 54.840 0.108 0.000 0.820 263 L CB 1.803 43.987 42.059 0.208 0.000 1.334 263 L HN 0.397 nan 8.230 nan 0.000 0.427 264 P HA 0.095 nan 4.420 nan 0.000 0.270 264 P C -1.759 175.729 177.300 0.313 0.000 1.223 264 P CA 0.423 63.519 63.100 -0.007 0.000 0.785 264 P CB 0.354 32.026 31.700 -0.048 0.000 0.923 265 Y N -1.000 119.432 120.300 0.219 0.000 2.527 265 Y HA 0.484 5.034 4.550 -0.000 0.000 0.328 265 Y C -0.395 175.597 175.900 0.153 0.000 1.216 265 Y CA -0.353 57.790 58.100 0.070 0.000 1.152 265 Y CB 0.191 38.602 38.460 -0.081 0.000 1.342 265 Y HN 0.878 nan 8.280 nan 0.000 0.465 266 G N 2.219 111.116 108.800 0.161 0.000 2.728 266 G HA2 0.015 3.975 3.960 -0.000 0.000 0.294 266 G HA3 0.015 3.975 3.960 -0.000 0.000 0.294 266 G C -0.978 174.103 174.900 0.300 0.000 1.342 266 G CA -0.234 44.955 45.100 0.148 0.000 0.866 266 G HN 1.112 nan 8.290 nan 0.000 0.534 267 E N 0.825 121.156 120.200 0.217 0.000 2.376 267 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 267 E C -1.811 174.912 176.600 0.206 0.000 1.009 267 E CA -0.760 55.770 56.400 0.216 0.000 0.902 267 E CB 0.588 30.373 29.700 0.142 0.000 0.972 267 E HN 0.300 nan 8.360 nan 0.000 0.439 268 P HA 0.138 nan 4.420 nan 0.000 0.275 268 P C -0.660 176.570 177.300 -0.118 0.000 1.227 268 P CA 0.217 63.288 63.100 -0.048 0.000 0.781 268 P CB 0.546 32.196 31.700 -0.084 0.000 0.906 269 I N 2.720 123.147 120.570 -0.239 0.000 2.359 269 I HA 0.181 4.351 4.170 -0.000 0.000 0.294 269 I C 0.070 176.099 176.117 -0.147 0.000 0.987 269 I CA -0.907 60.253 61.300 -0.233 0.000 1.225 269 I CB 1.534 39.253 38.000 -0.467 0.000 1.366 269 I HN -0.050 nan 8.210 nan 0.000 0.466 270 V N 7.166 127.025 119.914 -0.091 0.000 2.607 270 V HA 0.322 4.442 4.120 -0.000 0.000 0.289 270 V C -0.307 175.795 176.094 0.014 0.000 1.053 270 V CA -0.200 62.052 62.300 -0.081 0.000 0.996 270 V CB 1.031 32.821 31.823 -0.056 0.000 0.995 270 V HN 0.556 nan 8.190 nan 0.000 0.476 271 F N 1.847 121.776 119.950 -0.035 0.000 2.613 271 F HA 0.818 5.345 4.527 -0.000 0.000 0.310 271 F C -0.597 175.197 175.800 -0.010 0.000 1.085 271 F CA -1.185 56.787 58.000 -0.046 0.000 0.945 271 F CB 1.449 40.403 39.000 -0.076 0.000 1.298 271 F HN 0.346 nan 8.300 nan 0.000 0.455 272 E N 1.234 121.591 120.200 0.261 0.000 2.212 272 E HA 0.584 4.934 4.350 -0.000 0.000 0.270 272 E C 0.477 177.220 176.600 0.239 0.000 0.956 272 E CA 0.085 56.578 56.400 0.155 0.000 0.825 272 E CB 1.394 31.139 29.700 0.074 0.000 1.167 272 E HN 1.182 nan 8.360 nan 0.000 0.400 273 G N 2.129 111.025 108.800 0.160 0.000 2.601 273 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 273 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 273 G C -0.167 174.866 174.900 0.221 0.000 1.294 273 G CA 0.169 45.359 45.100 0.150 0.000 0.912 273 G HN 0.539 nan 8.290 nan 0.000 0.574 274 K N -0.276 120.155 120.400 0.050 0.000 2.270 274 K HA 0.410 4.730 4.320 -0.000 0.000 0.276 274 K C 0.224 176.666 176.600 -0.264 0.000 1.023 274 K CA -0.542 55.616 56.287 -0.216 0.000 0.955 274 K CB 0.368 32.530 32.500 -0.563 0.000 0.975 274 K HN 0.654 nan 8.250 nan 0.000 0.471 275 Y N 3.768 123.784 120.300 -0.474 0.000 2.526 275 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 275 Y C -0.858 174.695 175.900 -0.577 0.000 1.156 275 Y CA -0.089 57.478 58.100 -0.888 0.000 1.419 275 Y CB 0.657 38.425 38.460 -1.153 0.000 1.250 275 Y HN 0.204 nan 8.280 nan 0.000 0.540 276 V N 7.473 126.686 119.914 -1.168 0.000 2.581 276 V HA 0.060 4.180 4.120 -0.000 0.000 0.303 276 V C -0.380 175.132 176.094 -0.971 0.000 1.041 276 V CA -1.424 60.434 62.300 -0.737 0.000 0.907 276 V CB 1.524 33.073 31.823 -0.457 0.000 0.994 276 V HN 0.960 nan 8.190 nan 0.000 0.442 277 W N 4.690 125.673 121.300 -0.529 0.000 2.409 277 W HA -0.017 4.643 4.660 -0.000 0.000 0.338 277 W C -0.518 175.831 176.519 -0.283 0.000 1.273 277 W CA 0.666 57.848 57.345 -0.272 0.000 1.299 277 W CB 0.484 29.906 29.460 -0.064 0.000 1.192 277 W HN 0.662 nan 8.180 nan 0.000 0.565 278 D N 5.579 125.345 120.400 -1.056 0.000 2.473 278 D HA 0.023 4.663 4.640 -0.000 0.000 0.253 278 D C 1.023 176.762 176.300 -0.934 0.000 1.233 278 D CA -0.209 53.330 54.000 -0.768 0.000 0.908 278 D CB 1.174 41.739 40.800 -0.393 0.000 1.170 278 D HN 0.414 nan 8.370 nan 0.000 0.558 279 E N 1.861 121.666 120.200 -0.658 0.000 2.187 279 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 279 E C 0.442 176.919 176.600 -0.204 0.000 1.004 279 E CA 1.302 57.528 56.400 -0.291 0.000 0.813 279 E CB 0.386 30.076 29.700 -0.017 0.000 0.736 279 E HN 0.575 nan 8.360 nan 0.000 0.468 280 D N -1.445 118.858 120.400 -0.163 0.000 2.367 280 D HA -0.018 4.622 4.640 -0.000 0.000 0.207 280 D C -0.056 175.950 176.300 -0.490 0.000 1.034 280 D CA 0.365 54.227 54.000 -0.229 0.000 0.861 280 D CB 0.239 40.950 40.800 -0.148 0.000 0.943 280 D HN 0.212 nan 8.370 nan 0.000 0.515 281 Y N -0.539 119.639 120.300 -0.204 0.000 2.511 281 Y HA 0.297 4.847 4.550 -0.000 0.000 0.356 281 Y C -1.856 173.976 175.900 -0.112 0.000 1.002 281 Y CA -1.896 56.131 58.100 -0.122 0.000 1.127 281 Y CB 1.644 40.059 38.460 -0.075 0.000 1.137 281 Y HN -0.172 nan 8.280 nan 0.000 0.652 282 P HA -0.100 nan 4.420 nan 0.000 0.221 282 P C -0.157 177.231 177.300 0.147 0.000 1.145 282 P CA 1.632 64.685 63.100 -0.078 0.000 0.795 282 P CB 0.393 32.122 31.700 0.047 0.000 0.775 283 L N -0.572 120.746 121.223 0.159 0.000 2.334 283 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 283 L C 0.479 177.605 176.870 0.426 0.000 1.013 283 L CA -0.856 54.100 54.840 0.192 0.000 0.816 283 L CB 1.401 43.354 42.059 -0.177 0.000 1.278 283 L HN 0.135 nan 8.230 nan 0.000 0.431 284 H N 1.656 120.938 119.070 0.354 0.000 2.981 284 H HA 0.558 5.114 4.556 -0.000 0.000 0.327 284 H C -1.731 173.903 175.328 0.509 0.000 1.342 284 H CA -0.957 55.353 56.048 0.438 0.000 1.123 284 H CB 1.800 31.580 29.762 0.031 0.000 1.851 284 H HN 0.444 nan 8.280 nan 0.000 0.531 285 I N 1.694 122.571 120.570 0.512 0.000 2.406 285 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 285 I C -0.561 175.778 176.117 0.369 0.000 0.999 285 I CA -0.645 60.857 61.300 0.337 0.000 1.124 285 I CB 2.052 40.322 38.000 0.450 0.000 1.289 285 I HN 0.424 nan 8.210 nan 0.000 0.441 286 Q N 5.528 125.486 119.800 0.263 0.000 2.322 286 Q HA 0.268 4.608 4.340 -0.000 0.000 0.265 286 Q C -0.865 175.099 176.000 -0.060 0.000 0.985 286 Q CA -0.477 55.468 55.803 0.236 0.000 0.849 286 Q CB 1.127 30.091 28.738 0.378 0.000 1.274 286 Q HN 0.604 nan 8.270 nan 0.000 0.449 287 H N 4.215 122.957 119.070 -0.547 0.000 2.723 287 H HA 0.490 5.046 4.556 -0.000 0.000 0.294 287 H C -1.206 173.839 175.328 -0.472 0.000 1.079 287 H CA -0.725 54.668 56.048 -1.092 0.000 1.411 287 H CB 0.662 29.326 29.762 -1.829 0.000 1.439 287 H HN 0.640 nan 8.280 nan 0.000 0.474 288 I N 5.075 125.573 120.570 -0.120 0.000 2.582 288 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 288 I C -1.189 174.852 176.117 -0.126 0.000 1.066 288 I CA -0.569 60.631 61.300 -0.167 0.000 1.053 288 I CB 1.603 39.517 38.000 -0.143 0.000 1.241 288 I HN 0.623 nan 8.210 nan 0.000 0.421 289 R N 6.472 126.856 120.500 -0.193 0.000 2.393 289 R HA 0.791 5.131 4.340 -0.000 0.000 0.310 289 R C -1.055 175.177 176.300 -0.114 0.000 0.968 289 R CA -0.463 55.571 56.100 -0.109 0.000 0.867 289 R CB 1.272 31.503 30.300 -0.115 0.000 1.124 289 R HN 0.905 nan 8.270 nan 0.000 0.450 290 C N -0.526 118.746 119.300 -0.046 0.000 3.216 290 C HA 0.415 4.875 4.460 -0.000 0.000 0.346 290 C C -1.339 173.649 174.990 -0.003 0.000 1.384 290 C CA -1.087 57.911 59.018 -0.033 0.000 1.208 290 C CB 1.477 29.184 27.740 -0.054 0.000 1.483 290 C HN 0.810 nan 8.230 nan 0.000 0.453 291 E N 0.394 120.584 120.200 -0.016 0.000 2.195 291 E HA 0.787 5.137 4.350 -0.000 0.000 0.271 291 E C -1.274 175.253 176.600 -0.122 0.000 0.923 291 E CA -0.247 56.089 56.400 -0.106 0.000 0.790 291 E CB 2.062 31.776 29.700 0.023 0.000 1.155 291 E HN 0.621 nan 8.360 nan 0.000 0.402 292 F N -0.595 119.287 119.950 -0.113 0.000 2.599 292 F HA 0.632 5.159 4.527 -0.000 0.000 0.311 292 F C -0.682 175.104 175.800 -0.023 0.000 1.076 292 F CA -1.090 56.799 58.000 -0.185 0.000 0.937 292 F CB 1.457 40.347 39.000 -0.184 0.000 1.282 292 F HN 0.052 nan 8.300 nan 0.000 0.460 293 E N 2.638 122.972 120.200 0.223 0.000 2.241 293 E HA 0.296 4.646 4.350 -0.000 0.000 0.263 293 E C -1.444 175.282 176.600 0.209 0.000 0.882 293 E CA -0.824 55.717 56.400 0.235 0.000 0.769 293 E CB 2.710 32.512 29.700 0.171 0.000 1.185 293 E HN 0.819 nan 8.360 nan 0.000 0.415 294 L N 3.102 124.398 121.223 0.122 0.000 2.499 294 L HA 0.089 4.429 4.340 -0.000 0.000 0.273 294 L C 0.320 177.071 176.870 -0.198 0.000 1.195 294 L CA 0.445 55.077 54.840 -0.348 0.000 0.882 294 L CB 0.178 42.019 42.059 -0.363 0.000 1.133 294 L HN 0.291 nan 8.230 nan 0.000 0.483 295 K N 3.461 123.684 120.400 -0.294 0.000 2.230 295 K HA 0.065 4.385 4.320 -0.000 0.000 0.253 295 K C -0.199 176.339 176.600 -0.103 0.000 1.008 295 K CA -0.249 55.901 56.287 -0.228 0.000 0.910 295 K CB 0.348 32.557 32.500 -0.485 0.000 0.994 295 K HN 0.643 nan 8.250 nan 0.000 0.495 296 E N 0.069 120.243 120.200 -0.043 0.000 2.259 296 E HA 0.125 4.475 4.350 -0.000 0.000 0.281 296 E C 0.266 176.871 176.600 0.008 0.000 1.037 296 E CA 0.282 56.682 56.400 -0.001 0.000 0.854 296 E CB 0.348 30.053 29.700 0.009 0.000 1.051 296 E HN 0.722 nan 8.360 nan 0.000 0.409 297 G N 3.363 112.103 108.800 -0.100 0.000 2.132 297 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 297 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 297 G C -0.836 173.422 174.900 -1.070 0.000 0.989 297 G CA 0.133 44.949 45.100 -0.473 0.000 0.676 297 G HN 0.468 nan 8.290 nan 0.000 0.522 298 Y N -0.656 119.216 120.300 -0.714 0.000 2.524 298 Y HA 0.709 5.259 4.550 -0.000 0.000 0.344 298 Y C 0.877 176.595 175.900 -0.304 0.000 1.012 298 Y CA -1.303 56.416 58.100 -0.636 0.000 1.068 298 Y CB 1.274 39.392 38.460 -0.570 0.000 1.249 298 Y HN 0.113 nan 8.280 nan 0.000 0.468 299 I N 4.462 125.014 120.570 -0.030 0.000 2.428 299 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 299 I C -2.289 173.712 176.117 -0.194 0.000 1.019 299 I CA -2.020 59.157 61.300 -0.204 0.000 1.351 299 I CB 1.024 38.754 38.000 -0.450 0.000 1.412 299 I HN 0.303 nan 8.210 nan 0.000 0.513 300 P HA 0.020 nan 4.420 nan 0.000 0.264 300 P C 0.029 177.323 177.300 -0.011 0.000 1.193 300 P CA 0.343 63.387 63.100 -0.092 0.000 0.763 300 P CB 0.678 32.368 31.700 -0.016 0.000 0.810 301 T N 2.215 116.919 114.554 0.250 0.000 3.026 301 T HA 0.173 4.523 4.350 -0.000 0.000 0.245 301 T C 0.826 175.606 174.700 0.134 0.000 1.004 301 T CA 0.190 62.357 62.100 0.112 0.000 1.069 301 T CB 0.170 69.046 68.868 0.014 0.000 1.005 301 T HN 0.223 nan 8.240 nan 0.000 0.472 302 I N 3.352 123.965 120.570 0.071 0.000 2.452 302 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 302 I C 0.234 176.268 176.117 -0.138 0.000 1.079 302 I CA 0.216 61.414 61.300 -0.169 0.000 1.387 302 I CB 0.245 37.948 38.000 -0.494 0.000 1.404 302 I HN 0.276 nan 8.210 nan 0.000 0.522 303 Q N 5.555 125.150 119.800 -0.341 0.000 2.348 303 Q HA 0.629 4.969 4.340 -0.000 0.000 0.271 303 Q C -0.832 174.882 176.000 -0.477 0.000 1.067 303 Q CA -0.902 54.542 55.803 -0.599 0.000 0.839 303 Q CB 3.163 31.274 28.738 -1.046 0.000 1.354 303 Q HN 0.476 nan 8.270 nan 0.000 0.447 304 I N 1.686 122.029 120.570 -0.377 0.000 2.315 304 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 304 I C 0.266 176.338 176.117 -0.075 0.000 1.006 304 I CA -0.498 60.692 61.300 -0.184 0.000 1.265 304 I CB 0.870 38.787 38.000 -0.138 0.000 1.387 304 I HN 0.358 nan 8.210 nan 0.000 0.475 305 K N 7.966 128.413 120.400 0.078 0.000 2.062 305 K HA 0.093 4.413 4.320 -0.000 0.000 0.251 305 K C 0.202 176.866 176.600 0.107 0.000 1.113 305 K CA -0.118 56.305 56.287 0.226 0.000 1.096 305 K CB 0.121 32.735 32.500 0.189 0.000 1.099 305 K HN 0.573 nan 8.250 nan 0.000 0.350 306 R N 0.986 121.544 120.500 0.097 0.000 2.822 306 R HA -0.005 4.335 4.340 -0.000 0.000 0.277 306 R C 0.509 176.905 176.300 0.160 0.000 1.102 306 R CA 0.169 56.305 56.100 0.061 0.000 1.207 306 R CB 0.421 30.753 30.300 0.053 0.000 1.139 306 R HN 0.703 nan 8.270 nan 0.000 0.557 307 S N 0.039 115.921 115.700 0.303 0.000 2.592 307 S HA 0.086 4.556 4.470 -0.000 0.000 0.271 307 S C 0.890 175.653 174.600 0.272 0.000 1.326 307 S CA -0.693 57.701 58.200 0.323 0.000 1.024 307 S CB 1.409 64.871 63.200 0.438 0.000 0.921 307 S HN 0.504 nan 8.310 nan 0.000 0.527 308 R N 1.103 121.702 120.500 0.165 0.000 2.196 308 R HA -0.154 4.186 4.340 -0.000 0.000 0.259 308 R C 1.306 177.527 176.300 -0.131 0.000 1.154 308 R CA 2.464 58.561 56.100 -0.005 0.000 0.976 308 R CB -0.901 29.354 30.300 -0.076 0.000 0.888 308 R HN 0.772 nan 8.270 nan 0.000 0.453 309 F N -2.363 117.601 119.950 0.024 0.000 2.698 309 F HA 0.177 4.704 4.527 -0.000 0.000 0.295 309 F C 0.342 176.113 175.800 -0.047 0.000 1.124 309 F CA -0.526 57.451 58.000 -0.037 0.000 1.426 309 F CB -0.079 38.855 39.000 -0.110 0.000 1.120 309 F HN -0.113 nan 8.300 nan 0.000 0.583 310 Y N 1.970 122.378 120.300 0.181 0.000 2.620 310 Y HA 0.052 4.601 4.550 -0.000 0.000 0.330 310 Y C 0.451 176.410 175.900 0.098 0.000 1.186 310 Y CA 0.232 58.408 58.100 0.125 0.000 1.467 310 Y CB 0.221 38.739 38.460 0.097 0.000 1.262 310 Y HN -0.165 nan 8.280 nan 0.000 0.550 311 K N 3.168 123.716 120.400 0.246 0.000 2.339 311 K HA 0.648 4.968 4.320 -0.000 0.000 0.264 311 K C -0.053 176.651 176.600 0.174 0.000 0.986 311 K CA -0.383 56.009 56.287 0.175 0.000 0.866 311 K CB 1.519 34.099 32.500 0.132 0.000 1.103 311 K HN 0.907 nan 8.250 nan 0.000 0.441 312 G N 2.136 111.029 108.800 0.155 0.000 2.354 312 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.582 312 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.582 312 G C -1.748 173.219 174.900 0.111 0.000 1.316 312 G CA -1.091 44.094 45.100 0.142 0.000 0.995 312 G HN 0.477 nan 8.290 nan 0.000 0.573 313 N N 0.759 119.516 118.700 0.095 0.000 2.354 313 N HA 0.476 5.216 4.740 -0.000 0.000 0.287 313 N C -1.085 174.377 175.510 -0.080 0.000 1.016 313 N CA -0.445 52.584 53.050 -0.036 0.000 0.871 313 N CB 2.368 40.845 38.487 -0.017 0.000 1.299 313 N HN 0.599 nan 8.380 nan 0.000 0.482 314 E N 1.925 121.986 120.200 -0.232 0.000 2.145 314 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 314 E C -0.931 175.495 176.600 -0.290 0.000 0.906 314 E CA -0.481 55.847 56.400 -0.119 0.000 0.761 314 E CB 1.148 30.812 29.700 -0.060 0.000 1.116 314 E HN 0.395 nan 8.360 nan 0.000 0.408 315 Y N 2.043 122.397 120.300 0.090 0.000 2.361 315 Y HA 0.319 4.869 4.550 -0.000 0.000 0.332 315 Y C 0.287 176.273 175.900 0.145 0.000 1.101 315 Y CA -0.677 57.487 58.100 0.106 0.000 1.137 315 Y CB 0.963 39.520 38.460 0.161 0.000 1.207 315 Y HN 0.312 nan 8.280 nan 0.000 0.463 316 L N 3.636 125.027 121.223 0.281 0.000 2.276 316 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 316 L C 0.970 178.127 176.870 0.478 0.000 1.061 316 L CA -0.348 54.695 54.840 0.338 0.000 0.807 316 L CB 1.174 43.459 42.059 0.377 0.000 1.177 316 L HN 0.708 nan 8.230 nan 0.000 0.429 317 K N 1.089 121.725 120.400 0.393 0.000 2.314 317 K HA 0.069 4.389 4.320 -0.000 0.000 0.198 317 K C 0.442 177.314 176.600 0.452 0.000 1.045 317 K CA 0.410 56.915 56.287 0.364 0.000 0.988 317 K CB 0.441 33.077 32.500 0.227 0.000 0.783 317 K HN 0.733 nan 8.250 nan 0.000 0.484 318 S N -1.428 114.508 115.700 0.395 0.000 2.587 318 S HA 0.107 4.577 4.470 -0.000 0.000 0.269 318 S C 0.410 174.798 174.600 -0.353 0.000 1.154 318 S CA -0.649 57.626 58.200 0.124 0.000 0.824 318 S CB 1.514 64.748 63.200 0.057 0.000 1.118 318 S HN 0.046 nan 8.310 nan 0.000 0.462 319 S N 0.520 115.592 115.700 -1.047 0.000 2.555 319 S HA 0.342 4.812 4.470 -0.000 0.000 0.230 319 S C 1.541 175.939 174.600 -0.337 0.000 0.978 319 S CA 0.305 57.952 58.200 -0.922 0.000 0.934 319 S CB -1.026 61.583 63.200 -0.985 0.000 0.766 319 S HN 2.478 nan 8.310 nan 0.000 0.533 320 G N 0.993 109.668 108.800 -0.209 0.000 2.295 320 G HA2 0.108 4.068 3.960 -0.000 0.000 0.287 320 G HA3 0.108 4.068 3.960 -0.000 0.000 0.287 320 G C 0.975 175.831 174.900 -0.073 0.000 1.055 320 G CA 0.302 45.346 45.100 -0.092 0.000 0.922 320 G HN 1.711 nan 8.290 nan 0.000 0.503 321 G N -1.694 107.062 108.800 -0.074 0.000 2.205 321 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 321 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 321 G C 0.219 175.088 174.900 -0.052 0.000 0.980 321 G CA 1.306 46.377 45.100 -0.047 0.000 0.632 321 G HN 1.037 nan 8.290 nan 0.000 0.533 322 E N -0.294 119.860 120.200 -0.077 0.000 2.299 322 E HA 0.649 4.999 4.350 -0.000 0.000 0.260 322 E C 0.830 177.379 176.600 -0.084 0.000 0.944 322 E CA -0.792 55.570 56.400 -0.064 0.000 0.815 322 E CB 1.627 31.295 29.700 -0.052 0.000 1.252 322 E HN 0.522 nan 8.360 nan 0.000 0.418 323 I N -1.218 119.320 120.570 -0.054 0.000 2.720 323 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 323 I C -0.406 175.687 176.117 -0.041 0.000 1.090 323 I CA -0.501 60.771 61.300 -0.048 0.000 1.384 323 I CB 1.073 39.057 38.000 -0.026 0.000 1.420 323 I HN 0.348 nan 8.210 nan 0.000 0.575 324 A N 4.015 126.826 122.820 -0.016 0.000 2.365 324 A HA 0.496 4.816 4.320 -0.000 0.000 0.318 324 A C -1.009 176.615 177.584 0.067 0.000 1.091 324 A CA -0.718 51.346 52.037 0.046 0.000 0.763 324 A CB 1.035 20.128 19.000 0.155 0.000 1.248 324 A HN 0.813 nan 8.150 nan 0.000 0.442 325 D N 2.355 122.801 120.400 0.077 0.000 2.392 325 D HA 0.502 5.142 4.640 -0.000 0.000 0.228 325 D C -0.883 175.468 176.300 0.086 0.000 1.074 325 D CA 0.296 54.361 54.000 0.108 0.000 0.838 325 D CB 1.336 42.225 40.800 0.147 0.000 1.067 325 D HN 0.411 nan 8.370 nan 0.000 0.511 326 L N 1.582 122.837 121.223 0.053 0.000 2.381 326 L HA 0.485 4.825 4.340 -0.000 0.000 0.268 326 L C -0.962 175.892 176.870 -0.027 0.000 0.997 326 L CA -1.032 53.835 54.840 0.045 0.000 0.818 326 L CB 2.100 44.150 42.059 -0.015 0.000 1.310 326 L HN 0.241 nan 8.230 nan 0.000 0.416 327 W N 4.329 125.614 121.300 -0.025 0.000 2.322 327 W HA 0.611 5.271 4.660 -0.000 0.000 0.321 327 W C -0.690 175.828 176.519 -0.001 0.000 0.991 327 W CA -0.149 57.210 57.345 0.022 0.000 1.448 327 W CB 0.794 30.283 29.460 0.049 0.000 1.239 327 W HN 0.159 nan 8.180 nan 0.000 0.399 328 L N 2.890 124.177 121.223 0.106 0.000 2.334 328 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 328 L C 0.874 177.702 176.870 -0.071 0.000 1.020 328 L CA -1.031 53.803 54.840 -0.010 0.000 0.812 328 L CB 1.524 43.543 42.059 -0.067 0.000 1.264 328 L HN 0.295 nan 8.230 nan 0.000 0.439 329 S N -0.520 115.040 115.700 -0.234 0.000 2.672 329 S HA 0.150 4.620 4.470 -0.000 0.000 0.276 329 S C 0.930 175.282 174.600 -0.413 0.000 1.207 329 S CA -0.694 57.251 58.200 -0.424 0.000 1.002 329 S CB 1.052 63.703 63.200 -0.917 0.000 0.998 329 S HN 0.771 nan 8.310 nan 0.000 0.542 330 N N 0.857 119.274 118.700 -0.471 0.000 2.272 330 N HA -0.141 4.598 4.740 -0.000 0.000 0.185 330 N C 1.381 176.696 175.510 -0.324 0.000 1.014 330 N CA 1.266 54.068 53.050 -0.413 0.000 0.870 330 N CB -0.807 37.467 38.487 -0.355 0.000 0.975 330 N HN 0.415 nan 8.380 nan 0.000 0.433 331 V N 1.801 121.431 119.914 -0.474 0.000 2.453 331 V HA -0.144 3.975 4.120 -0.000 0.000 0.247 331 V C 1.944 177.786 176.094 -0.420 0.000 1.048 331 V CA 1.684 63.599 62.300 -0.642 0.000 1.049 331 V CB -0.426 30.734 31.823 -1.106 0.000 0.672 331 V HN 0.211 nan 8.190 nan 0.000 0.457 332 D N 0.034 120.217 120.400 -0.361 0.000 2.123 332 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 332 D C 2.042 178.235 176.300 -0.178 0.000 0.976 332 D CA 0.969 54.827 54.000 -0.237 0.000 0.831 332 D CB -0.153 40.519 40.800 -0.212 0.000 0.974 332 D HN 0.310 nan 8.370 nan 0.000 0.469 333 L N 1.797 122.922 121.223 -0.163 0.000 2.012 333 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 333 L C 1.970 178.809 176.870 -0.052 0.000 1.073 333 L CA 1.798 56.584 54.840 -0.089 0.000 0.748 333 L CB -0.616 41.428 42.059 -0.024 0.000 0.891 333 L HN -0.162 nan 8.230 nan 0.000 0.431 334 E N -0.448 119.717 120.200 -0.059 0.000 2.077 334 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 334 E C 2.222 178.842 176.600 0.034 0.000 0.989 334 E CA 1.420 57.817 56.400 -0.005 0.000 0.800 334 E CB -0.718 28.967 29.700 -0.025 0.000 0.746 334 E HN 0.446 nan 8.360 nan 0.000 0.452 335 L N 0.640 121.871 121.223 0.014 0.000 2.131 335 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 335 L C 2.384 179.278 176.870 0.040 0.000 1.092 335 L CA 1.453 56.324 54.840 0.052 0.000 0.759 335 L CB -0.359 41.691 42.059 -0.014 0.000 0.903 335 L HN 0.128 nan 8.230 nan 0.000 0.435 336 M N -0.887 118.699 119.600 -0.023 0.000 2.099 336 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 336 M C 2.047 178.392 176.300 0.075 0.000 1.067 336 M CA 1.748 57.034 55.300 -0.024 0.000 1.124 336 M CB -0.116 32.337 32.600 -0.245 0.000 1.353 336 M HN 0.108 nan 8.290 nan 0.000 0.410 337 K N -0.018 120.398 120.400 0.028 0.000 2.360 337 K HA -0.184 4.136 4.320 -0.000 0.000 0.201 337 K C 1.784 178.403 176.600 0.032 0.000 1.046 337 K CA 1.354 57.660 56.287 0.031 0.000 0.945 337 K CB -0.082 32.439 32.500 0.036 0.000 0.750 337 K HN 0.551 nan 8.250 nan 0.000 0.464 338 E N -0.342 119.907 120.200 0.081 0.000 2.201 338 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 338 E C 1.406 177.920 176.600 -0.144 0.000 0.957 338 E CA 0.265 56.685 56.400 0.034 0.000 0.858 338 E CB 0.328 30.134 29.700 0.176 0.000 0.816 338 E HN 0.454 nan 8.360 nan 0.000 0.475 339 H N -1.538 117.461 119.070 -0.119 0.000 2.562 339 H HA 0.072 4.628 4.556 -0.000 0.000 0.267 339 H C -0.148 174.934 175.328 -0.409 0.000 0.959 339 H CA 0.296 56.182 56.048 -0.271 0.000 1.204 339 H CB 0.655 30.384 29.762 -0.055 0.000 1.430 339 H HN 0.061 nan 8.280 nan 0.000 0.545 340 Y N 0.168 120.388 120.300 -0.133 0.000 2.662 340 Y HA 0.270 4.820 4.550 -0.000 0.000 0.335 340 Y C -0.112 175.690 175.900 -0.163 0.000 1.066 340 Y CA -1.343 56.677 58.100 -0.133 0.000 1.116 340 Y CB 1.236 39.630 38.460 -0.109 0.000 1.308 340 Y HN -0.112 nan 8.280 nan 0.000 0.502 341 D N 1.812 122.224 120.400 0.021 0.000 2.308 341 D HA 0.453 5.093 4.640 -0.000 0.000 0.242 341 D C -1.034 175.045 176.300 -0.368 0.000 1.059 341 D CA -0.198 53.718 54.000 -0.141 0.000 0.830 341 D CB 1.664 42.400 40.800 -0.106 0.000 1.161 341 D HN 0.338 nan 8.370 nan 0.000 0.494 342 L N 2.583 123.615 121.223 -0.318 0.000 2.317 342 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 342 L C -0.525 176.159 176.870 -0.310 0.000 1.024 342 L CA -0.903 53.736 54.840 -0.334 0.000 0.810 342 L CB 0.892 42.877 42.059 -0.124 0.000 1.240 342 L HN 0.283 nan 8.230 nan 0.000 0.427 343 Y N 0.707 121.022 120.300 0.025 0.000 2.549 343 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 343 Y C 0.386 176.270 175.900 -0.027 0.000 1.053 343 Y CA -1.484 56.614 58.100 -0.004 0.000 1.105 343 Y CB 1.234 39.689 38.460 -0.009 0.000 1.258 343 Y HN 0.586 nan 8.280 nan 0.000 0.478 344 N N 0.121 118.908 118.700 0.145 0.000 2.691 344 N HA -0.164 4.576 4.740 -0.000 0.000 0.277 344 N C -1.256 174.243 175.510 -0.019 0.000 1.029 344 N CA 0.366 53.444 53.050 0.045 0.000 0.798 344 N CB -1.028 37.481 38.487 0.036 0.000 0.922 344 N HN 0.287 nan 8.380 nan 0.000 0.562 345 V N 0.895 120.777 119.914 -0.054 0.000 2.427 345 V HA 0.105 4.225 4.120 -0.000 0.000 0.268 345 V C 0.855 176.810 176.094 -0.233 0.000 1.046 345 V CA -0.034 62.158 62.300 -0.180 0.000 0.970 345 V CB 1.073 32.766 31.823 -0.217 0.000 1.001 345 V HN 0.230 nan 8.190 nan 0.000 0.476 346 E N 4.226 124.256 120.200 -0.283 0.000 2.155 346 E HA 0.372 4.722 4.350 -0.000 0.000 0.264 346 E C -1.496 174.909 176.600 -0.326 0.000 0.886 346 E CA -0.579 55.685 56.400 -0.227 0.000 0.752 346 E CB 1.729 31.344 29.700 -0.141 0.000 1.133 346 E HN 0.640 nan 8.360 nan 0.000 0.414 347 Y N 3.045 123.309 120.300 -0.061 0.000 2.425 347 Y HA 0.172 4.722 4.550 -0.000 0.000 0.347 347 Y C 1.080 176.913 175.900 -0.111 0.000 0.976 347 Y CA -0.227 57.835 58.100 -0.064 0.000 1.190 347 Y CB 0.549 39.015 38.460 0.009 0.000 1.136 347 Y HN 0.538 nan 8.280 nan 0.000 0.517 348 I N 1.185 121.684 120.570 -0.119 0.000 2.368 348 I HA -0.034 4.136 4.170 -0.000 0.000 0.238 348 I C 0.766 176.812 176.117 -0.119 0.000 1.076 348 I CA 0.662 61.826 61.300 -0.228 0.000 1.397 348 I CB 0.079 37.696 38.000 -0.640 0.000 1.141 348 I HN 0.601 nan 8.210 nan 0.000 0.430 349 S N -1.134 114.464 115.700 -0.171 0.000 2.724 349 S HA 0.814 5.284 4.470 -0.000 0.000 0.278 349 S C -0.541 173.807 174.600 -0.419 0.000 1.190 349 S CA -0.162 57.924 58.200 -0.189 0.000 0.860 349 S CB 1.650 64.777 63.200 -0.121 0.000 1.206 349 S HN 0.465 nan 8.310 nan 0.000 0.507 350 G N -0.601 107.646 108.800 -0.922 0.000 2.340 350 G HA2 0.526 4.486 3.960 -0.000 0.000 0.299 350 G HA3 0.526 4.486 3.960 -0.000 0.000 0.299 350 G C -2.458 171.788 174.900 -1.090 0.000 1.291 350 G CA -0.728 43.808 45.100 -0.940 0.000 0.841 350 G HN 1.053 nan 8.290 nan 0.000 0.500 351 L N 0.070 121.063 121.223 -0.383 0.000 2.422 351 L HA 0.644 4.984 4.340 -0.000 0.000 0.264 351 L C -0.379 176.469 176.870 -0.037 0.000 0.984 351 L CA -1.050 53.663 54.840 -0.212 0.000 0.819 351 L CB 2.605 44.565 42.059 -0.166 0.000 1.330 351 L HN 0.847 nan 8.230 nan 0.000 0.410 352 K N 1.106 121.403 120.400 -0.172 0.000 2.328 352 K HA 0.836 5.156 4.320 -0.000 0.000 0.246 352 K C -1.659 174.692 176.600 -0.415 0.000 0.955 352 K CA -0.677 55.572 56.287 -0.065 0.000 0.817 352 K CB 2.305 35.001 32.500 0.327 0.000 1.208 352 K HN 0.251 nan 8.250 nan 0.000 0.432 353 F N 0.288 120.424 119.950 0.309 0.000 2.576 353 F HA 0.444 4.971 4.527 -0.000 0.000 0.313 353 F C 0.018 175.772 175.800 -0.077 0.000 1.078 353 F CA -1.229 56.886 58.000 0.191 0.000 0.921 353 F CB 1.622 40.645 39.000 0.038 0.000 1.232 353 F HN 0.333 nan 8.300 nan 0.000 0.459 354 K N 1.272 121.510 120.400 -0.270 0.000 2.319 354 K HA 0.642 4.962 4.320 -0.000 0.000 0.265 354 K C -0.366 175.970 176.600 -0.440 0.000 1.000 354 K CA -0.166 55.708 56.287 -0.688 0.000 0.943 354 K CB 0.696 32.514 32.500 -1.138 0.000 0.950 354 K HN 0.798 nan 8.250 nan 0.000 0.485 355 A N 1.258 123.992 122.820 -0.144 0.000 2.515 355 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 355 A C -0.847 176.892 177.584 0.258 0.000 1.094 355 A CA -0.536 51.566 52.037 0.109 0.000 0.718 355 A CB 2.300 21.326 19.000 0.043 0.000 1.307 355 A HN 0.571 nan 8.150 nan 0.000 0.408 356 T N -1.085 113.596 114.554 0.211 0.000 2.802 356 T HA 0.541 4.891 4.350 -0.000 0.000 0.311 356 T C 0.290 175.012 174.700 0.037 0.000 1.405 356 T CA 0.498 62.649 62.100 0.085 0.000 1.016 356 T CB 1.361 70.203 68.868 -0.043 0.000 1.352 356 T HN 1.428 nan 8.240 nan 0.000 0.498 357 T N -0.906 113.642 114.554 -0.010 0.000 3.085 357 T HA 0.363 4.713 4.350 -0.000 0.000 0.264 357 T C 1.192 175.851 174.700 -0.068 0.000 1.019 357 T CA 0.459 62.539 62.100 -0.033 0.000 0.910 357 T CB 0.218 69.056 68.868 -0.050 0.000 1.059 357 T HN 0.710 nan 8.240 nan 0.000 0.542 358 G N 0.562 109.311 108.800 -0.085 0.000 3.863 358 G HA2 0.371 4.331 3.960 -0.000 0.000 0.290 358 G HA3 0.371 4.331 3.960 -0.000 0.000 0.290 358 G C 0.934 175.765 174.900 -0.116 0.000 1.018 358 G CA -0.335 44.699 45.100 -0.110 0.000 0.824 358 G HN 0.455 nan 8.290 nan 0.000 0.507 359 L N -0.750 120.377 121.223 -0.160 0.000 2.201 359 L HA 0.099 4.439 4.340 -0.000 0.000 0.212 359 L C 1.715 178.387 176.870 -0.329 0.000 1.105 359 L CA 1.128 55.758 54.840 -0.350 0.000 0.775 359 L CB -0.197 41.504 42.059 -0.597 0.000 0.913 359 L HN 0.274 nan 8.230 nan 0.000 0.440 360 F N -1.647 118.399 119.950 0.160 0.000 2.706 360 F HA 0.149 4.676 4.527 -0.000 0.000 0.308 360 F C 2.054 178.025 175.800 0.285 0.000 1.095 360 F CA -0.344 57.828 58.000 0.285 0.000 1.244 360 F CB -0.098 39.005 39.000 0.171 0.000 1.063 360 F HN -0.222 nan 8.300 nan 0.000 0.582 361 K N 0.856 121.368 120.400 0.188 0.000 2.059 361 K HA -0.213 4.106 4.320 -0.000 0.000 0.212 361 K C 1.215 177.997 176.600 0.305 0.000 1.050 361 K CA 2.076 58.389 56.287 0.044 0.000 0.927 361 K CB -0.319 32.024 32.500 -0.262 0.000 0.714 361 K HN 0.227 nan 8.250 nan 0.000 0.447 362 D N 0.199 120.751 120.400 0.255 0.000 2.117 362 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 362 D C 1.731 178.245 176.300 0.356 0.000 0.987 362 D CA 0.866 55.012 54.000 0.243 0.000 0.829 362 D CB -0.337 40.558 40.800 0.158 0.000 0.961 362 D HN 0.117 nan 8.370 nan 0.000 0.460 363 F N 1.497 121.677 119.950 0.382 0.000 2.102 363 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 363 F C 2.189 178.314 175.800 0.542 0.000 1.105 363 F CA 1.152 59.469 58.000 0.528 0.000 1.239 363 F CB -0.192 39.242 39.000 0.722 0.000 0.991 363 F HN -0.156 nan 8.300 nan 0.000 0.474 364 I N 0.024 120.966 120.570 0.619 0.000 2.394 364 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 364 I C 1.873 178.165 176.117 0.292 0.000 1.136 364 I CA 1.109 62.682 61.300 0.455 0.000 1.425 364 I CB -0.555 37.805 38.000 0.601 0.000 1.079 364 I HN 0.108 nan 8.210 nan 0.000 0.425 365 D N 1.004 121.594 120.400 0.316 0.000 2.097 365 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 365 D C 2.091 178.446 176.300 0.091 0.000 0.984 365 D CA 1.085 55.204 54.000 0.197 0.000 0.826 365 D CB -0.187 40.730 40.800 0.196 0.000 0.973 365 D HN 0.209 nan 8.370 nan 0.000 0.460 366 K N -0.117 120.287 120.400 0.006 0.000 2.009 366 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 366 K C 2.205 178.633 176.600 -0.287 0.000 1.049 366 K CA 1.226 57.396 56.287 -0.195 0.000 0.929 366 K CB -0.246 32.042 32.500 -0.354 0.000 0.714 366 K HN 0.175 nan 8.250 nan 0.000 0.440 367 W N 0.588 121.817 121.300 -0.119 0.000 2.467 367 W HA -0.057 4.603 4.660 -0.000 0.000 0.275 367 W C 2.316 178.802 176.519 -0.054 0.000 1.239 367 W CA 0.927 58.191 57.345 -0.136 0.000 1.266 367 W CB -0.384 28.883 29.460 -0.323 0.000 1.112 367 W HN 0.109 nan 8.180 nan 0.000 0.576 368 T N -0.567 114.079 114.554 0.153 0.000 2.821 368 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 368 T C 1.376 176.106 174.700 0.050 0.000 1.046 368 T CA 1.447 63.602 62.100 0.092 0.000 1.139 368 T CB -0.614 68.289 68.868 0.059 0.000 0.871 368 T HN 0.210 nan 8.240 nan 0.000 0.454 369 Y N 1.521 121.797 120.300 -0.041 0.000 2.181 369 Y HA -0.084 4.465 4.550 -0.000 0.000 0.288 369 Y C 1.940 177.796 175.900 -0.074 0.000 1.146 369 Y CA 1.057 59.118 58.100 -0.065 0.000 1.164 369 Y CB -0.393 38.013 38.460 -0.092 0.000 0.982 369 Y HN 0.178 nan 8.280 nan 0.000 0.515 370 I N 0.136 120.652 120.570 -0.089 0.000 2.252 370 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 370 I C 2.595 178.644 176.117 -0.114 0.000 1.102 370 I CA 1.269 62.486 61.300 -0.139 0.000 1.385 370 I CB -0.441 37.496 38.000 -0.106 0.000 1.064 370 I HN 0.121 nan 8.210 nan 0.000 0.414 371 K N 0.797 121.180 120.400 -0.028 0.000 2.057 371 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 371 K C 1.999 178.543 176.600 -0.092 0.000 1.050 371 K CA 1.789 58.062 56.287 -0.024 0.000 0.935 371 K CB -0.288 32.232 32.500 0.032 0.000 0.715 371 K HN 0.188 nan 8.250 nan 0.000 0.439 372 T N 0.329 114.804 114.554 -0.133 0.000 2.915 372 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 372 T C 1.426 175.997 174.700 -0.215 0.000 1.071 372 T CA 1.808 63.815 62.100 -0.155 0.000 1.132 372 T CB -0.119 68.664 68.868 -0.141 0.000 0.878 372 T HN 0.536 nan 8.240 nan 0.000 0.479 373 T N -1.218 113.138 114.554 -0.331 0.000 3.134 373 T HA 0.401 4.751 4.350 -0.000 0.000 0.260 373 T C 0.569 175.144 174.700 -0.209 0.000 1.027 373 T CA -0.484 61.424 62.100 -0.320 0.000 0.913 373 T CB 0.258 68.800 68.868 -0.542 0.000 1.046 373 T HN 0.047 nan 8.240 nan 0.000 0.553 374 S N 0.654 116.255 115.700 -0.165 0.000 2.751 374 S HA 0.800 5.270 4.470 -0.000 0.000 0.310 374 S C -1.003 173.538 174.600 -0.098 0.000 1.128 374 S CA -0.910 57.221 58.200 -0.116 0.000 0.931 374 S CB 1.924 65.064 63.200 -0.100 0.000 1.177 374 S HN 0.305 nan 8.310 nan 0.000 0.530 375 E N -0.489 119.658 120.200 -0.089 0.000 2.433 375 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 375 E C 0.280 176.817 176.600 -0.104 0.000 0.976 375 E CA -0.151 56.196 56.400 -0.088 0.000 0.793 375 E CB 1.401 31.060 29.700 -0.068 0.000 1.311 375 E HN 0.913 nan 8.360 nan 0.000 0.460 376 G N 0.973 109.702 108.800 -0.119 0.000 2.552 376 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 376 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 376 G C 0.946 175.674 174.900 -0.287 0.000 1.234 376 G CA 1.077 46.090 45.100 -0.145 0.000 0.944 376 G HN 0.804 nan 8.290 nan 0.000 0.568 377 A N -0.992 121.652 122.820 -0.294 0.000 1.903 377 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 377 A C 2.565 179.897 177.584 -0.420 0.000 1.191 377 A CA 3.109 54.819 52.037 -0.545 0.000 0.638 377 A CB -0.452 18.530 19.000 -0.030 0.000 0.823 377 A HN 1.004 nan 8.150 nan 0.000 0.451 378 I N -0.187 120.279 120.570 -0.174 0.000 2.286 378 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 378 I C 2.371 178.436 176.117 -0.087 0.000 1.115 378 I CA 1.964 63.219 61.300 -0.076 0.000 1.392 378 I CB -1.157 36.826 38.000 -0.028 0.000 1.065 378 I HN 0.484 nan 8.210 nan 0.000 0.418 379 K N 0.571 120.884 120.400 -0.145 0.000 2.057 379 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 379 K C 2.086 178.598 176.600 -0.147 0.000 1.050 379 K CA 1.139 57.354 56.287 -0.119 0.000 0.935 379 K CB 0.149 32.572 32.500 -0.129 0.000 0.715 379 K HN 0.238 nan 8.250 nan 0.000 0.439 380 Q N 0.604 120.218 119.800 -0.310 0.000 2.167 380 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 380 Q C 2.192 178.087 176.000 -0.176 0.000 0.970 380 Q CA 1.020 56.620 55.803 -0.339 0.000 0.855 380 Q CB -0.116 28.163 28.738 -0.766 0.000 0.911 380 Q HN 0.406 nan 8.270 nan 0.000 0.438 381 L N -0.124 120.999 121.223 -0.166 0.000 2.109 381 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 381 L C 2.378 179.233 176.870 -0.025 0.000 1.086 381 L CA 0.978 55.802 54.840 -0.027 0.000 0.760 381 L CB -0.695 41.384 42.059 0.032 0.000 0.910 381 L HN 0.109 nan 8.230 nan 0.000 0.437 382 A N 0.228 123.093 122.820 0.074 0.000 1.933 382 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 382 A C 2.331 179.944 177.584 0.048 0.000 1.175 382 A CA 1.476 53.633 52.037 0.200 0.000 0.628 382 A CB -0.281 18.906 19.000 0.312 0.000 0.814 382 A HN 0.303 nan 8.150 nan 0.000 0.444 383 K N -0.520 119.896 120.400 0.027 0.000 2.057 383 K HA 0.027 4.346 4.320 -0.000 0.000 0.206 383 K C 1.907 178.532 176.600 0.042 0.000 1.050 383 K CA 1.000 57.311 56.287 0.039 0.000 0.935 383 K CB -0.340 32.181 32.500 0.036 0.000 0.715 383 K HN 0.442 nan 8.250 nan 0.000 0.439 384 L N 0.692 121.937 121.223 0.038 0.000 2.046 384 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 384 L C 2.480 179.326 176.870 -0.039 0.000 1.077 384 L CA 1.009 55.878 54.840 0.047 0.000 0.747 384 L CB -0.215 41.893 42.059 0.082 0.000 0.896 384 L HN 0.293 nan 8.230 nan 0.000 0.432 385 M N -0.766 118.723 119.600 -0.185 0.000 2.117 385 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 385 M C 2.260 178.542 176.300 -0.031 0.000 1.065 385 M CA 1.728 56.835 55.300 -0.322 0.000 1.114 385 M CB -0.943 30.961 32.600 -1.159 0.000 1.361 385 M HN 0.255 nan 8.290 nan 0.000 0.408 386 L N -0.337 120.888 121.223 0.003 0.000 2.131 386 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 386 L C 2.025 178.999 176.870 0.174 0.000 1.087 386 L CA 0.674 55.626 54.840 0.186 0.000 0.767 386 L CB -0.573 41.572 42.059 0.144 0.000 0.917 386 L HN 0.314 nan 8.230 nan 0.000 0.441 387 N N -0.865 117.902 118.700 0.112 0.000 2.416 387 N HA -0.051 4.689 4.740 -0.000 0.000 0.177 387 N C 1.792 177.349 175.510 0.078 0.000 1.036 387 N CA 0.864 53.979 53.050 0.107 0.000 0.901 387 N CB 0.229 38.776 38.487 0.101 0.000 0.976 387 N HN 0.151 nan 8.380 nan 0.000 0.444 388 S N 0.899 116.628 115.700 0.048 0.000 2.501 388 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 388 S C 1.802 176.392 174.600 -0.017 0.000 0.997 388 S CA -0.218 57.980 58.200 -0.003 0.000 0.919 388 S CB 0.163 63.349 63.200 -0.023 0.000 0.778 388 S HN 0.134 nan 8.310 nan 0.000 0.523 389 L N 1.707 122.946 121.223 0.026 0.000 2.012 389 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 389 L C 2.059 178.970 176.870 0.069 0.000 1.073 389 L CA 1.841 56.680 54.840 -0.002 0.000 0.748 389 L CB -1.081 40.920 42.059 -0.098 0.000 0.891 389 L HN 0.407 nan 8.230 nan 0.000 0.431 390 Y N 0.469 120.744 120.300 -0.042 0.000 2.069 390 Y HA -0.200 4.350 4.550 -0.000 0.000 0.278 390 Y C 2.280 178.178 175.900 -0.003 0.000 1.175 390 Y CA 1.911 59.983 58.100 -0.046 0.000 1.134 390 Y CB -1.261 37.096 38.460 -0.172 0.000 0.965 390 Y HN 0.177 nan 8.280 nan 0.000 0.498 391 G N 1.009 109.339 108.800 -0.782 0.000 2.469 391 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 391 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 391 G C 1.773 176.409 174.900 -0.441 0.000 1.136 391 G CA 1.096 45.719 45.100 -0.794 0.000 0.759 391 G HN 0.299 nan 8.290 nan 0.000 0.562 392 K N -0.111 120.115 120.400 -0.289 0.000 2.281 392 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 392 K C 1.792 178.158 176.600 -0.391 0.000 1.046 392 K CA 0.634 56.736 56.287 -0.309 0.000 0.938 392 K CB -0.326 31.973 32.500 -0.335 0.000 0.737 392 K HN 0.493 nan 8.250 nan 0.000 0.458 393 F N -0.809 119.006 119.950 -0.224 0.000 2.749 393 F HA 0.128 4.655 4.527 -0.000 0.000 0.300 393 F C 1.570 177.264 175.800 -0.177 0.000 1.103 393 F CA 0.152 58.057 58.000 -0.158 0.000 1.342 393 F CB 0.364 39.301 39.000 -0.105 0.000 1.098 393 F HN -0.113 nan 8.300 nan 0.000 0.586 394 A N -0.549 122.177 122.820 -0.157 0.000 2.545 394 A HA 0.241 4.561 4.320 -0.000 0.000 0.263 394 A C 0.791 178.263 177.584 -0.187 0.000 1.202 394 A CA -0.092 51.842 52.037 -0.173 0.000 0.959 394 A CB -0.622 18.227 19.000 -0.252 0.000 1.124 394 A HN 0.097 nan 8.150 nan 0.000 0.543 395 S N 1.229 116.816 115.700 -0.187 0.000 2.560 395 S HA 0.210 4.680 4.470 -0.000 0.000 0.284 395 S C -0.301 174.227 174.600 -0.119 0.000 1.327 395 S CA -0.364 57.743 58.200 -0.154 0.000 1.055 395 S CB 0.431 63.543 63.200 -0.147 0.000 0.868 395 S HN 0.346 nan 8.310 nan 0.000 0.506 396 N N 3.211 121.848 118.700 -0.104 0.000 2.422 396 N HA 0.271 5.011 4.740 -0.000 0.000 0.266 396 N C -2.132 173.332 175.510 -0.077 0.000 1.007 396 N CA -1.470 51.528 53.050 -0.086 0.000 0.941 396 N CB 1.260 39.702 38.487 -0.074 0.000 1.115 396 N HN 0.488 nan 8.380 nan 0.000 0.492 397 P HA -0.083 nan 4.420 nan 0.000 0.261 397 P C -0.340 176.928 177.300 -0.053 0.000 1.277 397 P CA 0.777 63.840 63.100 -0.063 0.000 0.748 397 P CB -0.098 31.568 31.700 -0.058 0.000 1.062 398 D N 0.012 120.381 120.400 -0.051 0.000 2.367 398 D HA 0.010 4.650 4.640 -0.000 0.000 0.255 398 D C 0.756 177.029 176.300 -0.045 0.000 1.300 398 D CA 0.266 54.244 54.000 -0.036 0.000 0.959 398 D CB 0.490 41.275 40.800 -0.025 0.000 1.064 398 D HN -0.073 nan 8.370 nan 0.000 0.509 399 V N 2.861 122.751 119.914 -0.039 0.000 3.380 399 V HA -0.040 4.080 4.120 -0.000 0.000 0.307 399 V C 2.104 178.185 176.094 -0.022 0.000 1.434 399 V CA 0.048 62.321 62.300 -0.045 0.000 1.075 399 V CB 0.456 32.248 31.823 -0.051 0.000 0.954 399 V HN 0.444 nan 8.190 nan 0.000 0.444 400 T N 0.889 115.436 114.554 -0.012 0.000 2.737 400 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 400 T C 1.436 176.127 174.700 -0.014 0.000 1.040 400 T CA 1.412 63.508 62.100 -0.007 0.000 1.142 400 T CB -0.419 68.448 68.868 -0.001 0.000 0.861 400 T HN 0.910 nan 8.240 nan 0.000 0.456 401 G N 1.359 110.150 108.800 -0.014 0.000 2.774 401 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.279 401 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.279 401 G C -0.565 174.309 174.900 -0.044 0.000 1.372 401 G CA -0.272 44.812 45.100 -0.027 0.000 0.913 401 G HN 0.532 nan 8.290 nan 0.000 0.562 402 K N -1.286 119.070 120.400 -0.074 0.000 2.208 402 K HA 0.672 4.992 4.320 -0.000 0.000 0.247 402 K C -0.660 175.881 176.600 -0.098 0.000 0.953 402 K CA -0.901 55.345 56.287 -0.067 0.000 0.837 402 K CB 2.607 35.056 32.500 -0.085 0.000 1.131 402 K HN 0.386 nan 8.250 nan 0.000 0.431 403 V N 3.316 123.158 119.914 -0.120 0.000 2.409 403 V HA 0.252 4.372 4.120 -0.000 0.000 0.290 403 V C -2.336 173.662 176.094 -0.159 0.000 1.017 403 V CA -2.126 59.952 62.300 -0.372 0.000 0.841 403 V CB 1.375 32.680 31.823 -0.863 0.000 1.003 403 V HN 0.606 nan 8.190 nan 0.000 0.426 404 P HA 0.187 nan 4.420 nan 0.000 0.269 404 P C -1.373 175.910 177.300 -0.029 0.000 1.217 404 P CA 0.428 63.442 63.100 -0.143 0.000 0.783 404 P CB 0.206 31.944 31.700 0.063 0.000 0.898 405 Y N 0.060 120.243 120.300 -0.195 0.000 2.457 405 Y HA 0.438 4.988 4.550 -0.000 0.000 0.322 405 Y C -1.988 173.842 175.900 -0.118 0.000 1.218 405 Y CA -1.607 56.436 58.100 -0.096 0.000 1.116 405 Y CB -0.076 38.314 38.460 -0.118 0.000 1.335 405 Y HN 0.094 nan 8.280 nan 0.000 0.452 406 L N 5.095 126.332 121.223 0.023 0.000 2.410 406 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 406 L C 0.090 176.961 176.870 0.003 0.000 1.144 406 L CA 0.117 54.917 54.840 -0.066 0.000 0.863 406 L CB 0.284 42.356 42.059 0.021 0.000 1.140 406 L HN 0.824 nan 8.230 nan 0.000 0.463 407 K N 2.953 123.266 120.400 -0.146 0.000 2.273 407 K HA 0.082 4.402 4.320 -0.000 0.000 0.240 407 K C 0.908 177.531 176.600 0.040 0.000 1.056 407 K CA -0.356 55.928 56.287 -0.006 0.000 0.910 407 K CB 0.556 32.993 32.500 -0.105 0.000 1.196 407 K HN 0.597 nan 8.250 nan 0.000 0.509 408 E N 0.739 120.972 120.200 0.055 0.000 2.015 408 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 408 E C 1.402 178.009 176.600 0.011 0.000 0.991 408 E CA 1.974 58.394 56.400 0.034 0.000 0.802 408 E CB -0.507 29.213 29.700 0.034 0.000 0.759 408 E HN 0.670 nan 8.360 nan 0.000 0.447 409 N N -0.515 118.186 118.700 0.001 0.000 2.585 409 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 409 N C 1.158 176.659 175.510 -0.015 0.000 1.102 409 N CA 0.641 53.687 53.050 -0.006 0.000 0.920 409 N CB 0.183 38.664 38.487 -0.009 0.000 0.963 409 N HN 0.289 nan 8.380 nan 0.000 0.447 410 G N -0.335 108.450 108.800 -0.024 0.000 2.238 410 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 410 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 410 G C 0.252 175.115 174.900 -0.062 0.000 0.996 410 G CA -0.023 45.059 45.100 -0.031 0.000 0.632 410 G HN 0.708 nan 8.290 nan 0.000 0.503 411 A N 0.008 122.779 122.820 -0.082 0.000 2.267 411 A HA 0.797 5.117 4.320 -0.000 0.000 0.271 411 A C 0.487 177.953 177.584 -0.195 0.000 1.131 411 A CA 0.062 52.026 52.037 -0.122 0.000 0.818 411 A CB 0.424 19.362 19.000 -0.104 0.000 1.118 411 A HN 0.913 nan 8.150 nan 0.000 0.501 412 L N -0.522 120.551 121.223 -0.250 0.000 2.379 412 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 412 L C 0.646 177.129 176.870 -0.645 0.000 1.084 412 L CA -0.074 54.509 54.840 -0.427 0.000 0.802 412 L CB 1.678 43.521 42.059 -0.360 0.000 1.175 412 L HN 0.831 nan 8.230 nan 0.000 0.448 413 G N 1.309 109.437 108.800 -1.120 0.000 2.619 413 G HA2 0.675 4.635 3.960 -0.000 0.000 0.296 413 G HA3 0.675 4.635 3.960 -0.000 0.000 0.296 413 G C -1.814 172.265 174.900 -1.369 0.000 1.334 413 G CA -0.367 43.995 45.100 -1.230 0.000 0.934 413 G HN 0.289 nan 8.290 nan 0.000 0.476 414 F N -0.074 119.773 119.950 -0.173 0.000 2.547 414 F HA 0.657 5.183 4.527 -0.000 0.000 0.316 414 F C 0.430 176.299 175.800 0.115 0.000 1.121 414 F CA -0.854 57.140 58.000 -0.010 0.000 0.911 414 F CB 2.704 41.674 39.000 -0.051 0.000 1.179 414 F HN 0.088 nan 8.300 nan 0.000 0.443 415 R N 2.954 123.596 120.500 0.236 0.000 2.513 415 R HA 0.483 4.823 4.340 -0.000 0.000 0.301 415 R C -1.104 175.190 176.300 -0.009 0.000 0.968 415 R CA -1.012 55.141 56.100 0.089 0.000 0.872 415 R CB 2.046 32.339 30.300 -0.011 0.000 1.177 415 R HN 0.641 nan 8.270 nan 0.000 0.444 416 L N 3.150 124.367 121.223 -0.011 0.000 2.810 416 L HA -0.080 4.260 4.340 -0.000 0.000 0.279 416 L C 1.176 177.995 176.870 -0.084 0.000 1.144 416 L CA 0.308 55.125 54.840 -0.038 0.000 0.998 416 L CB -0.425 41.620 42.059 -0.025 0.000 1.342 416 L HN 0.795 nan 8.230 nan 0.000 0.473 417 G N 3.510 112.238 108.800 -0.121 0.000 2.569 417 G HA2 0.167 4.127 3.960 -0.000 0.000 0.249 417 G HA3 0.167 4.127 3.960 -0.000 0.000 0.249 417 G C -0.013 174.833 174.900 -0.090 0.000 1.216 417 G CA -0.588 44.406 45.100 -0.177 0.000 0.845 417 G HN 0.688 nan 8.290 nan 0.000 0.568 418 E N 0.296 120.452 120.200 -0.073 0.000 2.458 418 E HA 0.024 4.373 4.350 -0.000 0.000 0.264 418 E C 0.547 177.146 176.600 -0.001 0.000 1.097 418 E CA 0.477 56.863 56.400 -0.023 0.000 0.973 418 E CB 0.713 30.415 29.700 0.003 0.000 0.963 418 E HN 0.537 nan 8.360 nan 0.000 0.451 419 E N 1.143 121.344 120.200 0.002 0.000 2.416 419 E HA 0.121 4.471 4.350 -0.000 0.000 0.254 419 E C -0.016 176.594 176.600 0.018 0.000 1.241 419 E CA 0.344 56.747 56.400 0.006 0.000 0.969 419 E CB 0.617 30.319 29.700 0.002 0.000 0.999 419 E HN 0.386 nan 8.360 nan 0.000 0.481 420 E N -1.205 119.002 120.200 0.011 0.000 2.421 420 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 420 E C -1.817 174.782 176.600 -0.002 0.000 1.141 420 E CA -0.394 56.014 56.400 0.012 0.000 0.880 420 E CB 1.764 31.479 29.700 0.025 0.000 1.381 420 E HN 0.414 nan 8.360 nan 0.000 0.436 421 T N 0.928 115.479 114.554 -0.005 0.000 2.831 421 T HA 0.344 4.694 4.350 -0.000 0.000 0.333 421 T C -1.755 172.935 174.700 -0.016 0.000 1.684 421 T CA -1.034 61.056 62.100 -0.017 0.000 1.049 421 T CB 1.336 70.194 68.868 -0.017 0.000 1.518 421 T HN 0.202 nan 8.240 nan 0.000 0.491 422 K N 1.463 121.847 120.400 -0.027 0.000 2.208 422 K HA 0.456 4.776 4.320 -0.000 0.000 0.247 422 K C -0.758 175.831 176.600 -0.020 0.000 0.953 422 K CA -0.852 55.422 56.287 -0.022 0.000 0.837 422 K CB 1.756 34.234 32.500 -0.037 0.000 1.131 422 K HN 0.625 nan 8.250 nan 0.000 0.431 423 D N 2.791 123.189 120.400 -0.004 0.000 2.312 423 D HA 0.206 4.846 4.640 -0.000 0.000 0.252 423 D C -1.945 174.354 176.300 -0.001 0.000 1.150 423 D CA -1.220 52.782 54.000 0.004 0.000 0.870 423 D CB 0.904 41.720 40.800 0.027 0.000 1.153 423 D HN 0.122 nan 8.370 nan 0.000 0.457 424 P HA -0.050 nan 4.420 nan 0.000 0.270 424 P C 0.995 178.297 177.300 0.002 0.000 1.221 424 P CA -0.533 62.549 63.100 -0.030 0.000 0.788 424 P CB 0.826 32.500 31.700 -0.044 0.000 0.904 425 V N -0.101 119.791 119.914 -0.037 0.000 2.273 425 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 425 V C 0.473 176.637 176.094 0.117 0.000 1.035 425 V CA 1.443 63.731 62.300 -0.019 0.000 1.013 425 V CB -0.764 30.883 31.823 -0.292 0.000 0.652 425 V HN 0.609 nan 8.190 nan 0.000 0.452 426 Y N -0.171 120.095 120.300 -0.058 0.000 2.577 426 Y HA 0.176 4.726 4.550 -0.000 0.000 0.294 426 Y C 1.316 177.248 175.900 0.053 0.000 1.120 426 Y CA -0.222 57.887 58.100 0.015 0.000 1.411 426 Y CB -0.181 38.238 38.460 -0.069 0.000 1.148 426 Y HN 0.273 nan 8.280 nan 0.000 0.515 427 T N 0.384 114.813 114.554 -0.209 0.000 2.668 427 T HA -0.231 4.119 4.350 -0.000 0.000 0.265 427 T C -0.741 173.825 174.700 -0.223 0.000 1.041 427 T CA 2.071 64.060 62.100 -0.185 0.000 1.160 427 T CB -1.320 67.445 68.868 -0.172 0.000 0.857 427 T HN 0.419 nan 8.240 nan 0.000 0.455 428 P HA -0.065 nan 4.420 nan 0.000 0.216 428 P C 1.720 178.988 177.300 -0.052 0.000 1.150 428 P CA 1.246 64.118 63.100 -0.380 0.000 0.843 428 P CB -0.219 31.029 31.700 -0.753 0.000 0.787 429 M N -0.463 119.174 119.600 0.062 0.000 2.175 429 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 429 M C 1.947 178.335 176.300 0.147 0.000 1.063 429 M CA 1.949 57.335 55.300 0.144 0.000 1.119 429 M CB -1.584 31.025 32.600 0.015 0.000 1.377 429 M HN -0.123 nan 8.290 nan 0.000 0.415 430 G N -0.944 107.944 108.800 0.148 0.000 2.418 430 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 430 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 430 G C 1.454 176.429 174.900 0.125 0.000 1.158 430 G CA 1.101 46.300 45.100 0.164 0.000 0.771 430 G HN 0.393 nan 8.290 nan 0.000 0.545 431 V N 0.110 120.047 119.914 0.039 0.000 2.332 431 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 431 V C 2.483 178.488 176.094 -0.148 0.000 1.055 431 V CA 1.652 63.905 62.300 -0.078 0.000 1.038 431 V CB -0.522 31.210 31.823 -0.153 0.000 0.651 431 V HN 0.341 nan 8.190 nan 0.000 0.450 432 F N -1.285 118.642 119.950 -0.039 0.000 2.335 432 F HA 0.021 4.548 4.527 -0.000 0.000 0.296 432 F C 2.154 178.036 175.800 0.136 0.000 1.091 432 F CA 0.752 58.748 58.000 -0.007 0.000 1.399 432 F CB -0.256 38.762 39.000 0.030 0.000 1.067 432 F HN 0.049 nan 8.300 nan 0.000 0.520 433 I N -0.237 120.507 120.570 0.290 0.000 2.202 433 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 433 I C 2.311 178.514 176.117 0.142 0.000 1.091 433 I CA 1.509 62.940 61.300 0.220 0.000 1.368 433 I CB -1.650 36.453 38.000 0.171 0.000 1.058 433 I HN 0.098 nan 8.210 nan 0.000 0.410 434 T N 1.338 115.985 114.554 0.154 0.000 2.746 434 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 434 T C 2.053 176.783 174.700 0.050 0.000 1.039 434 T CA 1.512 63.688 62.100 0.128 0.000 1.142 434 T CB -0.270 68.682 68.868 0.141 0.000 0.866 434 T HN 0.430 nan 8.240 nan 0.000 0.444 435 A N 0.398 123.197 122.820 -0.034 0.000 1.877 435 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 435 A C 2.111 179.639 177.584 -0.093 0.000 1.186 435 A CA 1.367 53.312 52.037 -0.154 0.000 0.620 435 A CB -1.173 17.565 19.000 -0.437 0.000 0.822 435 A HN 0.691 nan 8.150 nan 0.000 0.443 436 W N -0.428 120.856 121.300 -0.027 0.000 2.358 436 W HA -0.044 4.616 4.660 -0.000 0.000 0.303 436 W C 2.798 179.306 176.519 -0.017 0.000 1.208 436 W CA 1.112 58.456 57.345 -0.002 0.000 1.274 436 W CB -0.066 29.393 29.460 -0.002 0.000 1.138 436 W HN 0.416 nan 8.180 nan 0.000 0.515 437 A N 0.653 123.533 122.820 0.100 0.000 1.883 437 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 437 A C 1.922 179.492 177.584 -0.022 0.000 1.186 437 A CA 1.771 53.724 52.037 -0.140 0.000 0.624 437 A CB -0.795 17.875 19.000 -0.550 0.000 0.822 437 A HN 0.285 nan 8.150 nan 0.000 0.444 438 R N -2.358 118.163 120.500 0.034 0.000 2.120 438 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 438 R C 2.130 178.410 176.300 -0.033 0.000 1.123 438 R CA 1.600 57.716 56.100 0.027 0.000 0.975 438 R CB -0.492 29.841 30.300 0.056 0.000 0.866 438 R HN 0.717 nan 8.270 nan 0.000 0.446 439 Y N 1.744 122.000 120.300 -0.073 0.000 2.145 439 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 439 Y C 2.272 178.184 175.900 0.020 0.000 1.145 439 Y CA 1.899 59.968 58.100 -0.052 0.000 1.148 439 Y CB -0.466 38.012 38.460 0.031 0.000 0.981 439 Y HN -0.071 nan 8.280 nan 0.000 0.507 440 T N -0.504 114.137 114.554 0.145 0.000 2.607 440 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 440 T C 1.781 176.577 174.700 0.159 0.000 1.049 440 T CA 2.497 64.655 62.100 0.097 0.000 1.162 440 T CB -0.872 68.023 68.868 0.046 0.000 0.863 440 T HN 0.405 nan 8.240 nan 0.000 0.424 441 T N 1.967 116.621 114.554 0.167 0.000 2.708 441 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 441 T C 2.033 176.761 174.700 0.047 0.000 1.037 441 T CA 1.059 63.347 62.100 0.314 0.000 1.146 441 T CB -0.473 68.570 68.868 0.291 0.000 0.865 441 T HN 0.304 nan 8.240 nan 0.000 0.435 442 I N 1.716 122.148 120.570 -0.230 0.000 2.286 442 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 442 I C 2.879 178.823 176.117 -0.288 0.000 1.115 442 I CA 1.510 62.549 61.300 -0.435 0.000 1.392 442 I CB -0.618 36.936 38.000 -0.744 0.000 1.065 442 I HN 0.421 nan 8.210 nan 0.000 0.418 443 T N -1.237 113.128 114.554 -0.315 0.000 2.904 443 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 443 T C 1.952 176.532 174.700 -0.200 0.000 1.059 443 T CA 0.786 62.720 62.100 -0.277 0.000 1.137 443 T CB -0.284 68.311 68.868 -0.454 0.000 0.879 443 T HN 0.311 nan 8.240 nan 0.000 0.467 444 A N 1.887 124.598 122.820 -0.182 0.000 1.897 444 A HA 0.446 4.766 4.320 -0.000 0.000 0.215 444 A C 2.821 180.221 177.584 -0.307 0.000 1.181 444 A CA 1.558 53.414 52.037 -0.302 0.000 0.620 444 A CB -1.390 17.297 19.000 -0.522 0.000 0.821 444 A HN 0.683 nan 8.150 nan 0.000 0.443 445 A N -0.782 121.910 122.820 -0.212 0.000 1.883 445 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 445 A C 2.168 179.713 177.584 -0.065 0.000 1.186 445 A CA 2.248 54.217 52.037 -0.114 0.000 0.624 445 A CB -0.612 18.394 19.000 0.010 0.000 0.822 445 A HN 0.520 nan 8.150 nan 0.000 0.444 446 Q N -0.113 119.643 119.800 -0.075 0.000 2.096 446 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 446 Q C 1.908 177.834 176.000 -0.123 0.000 0.982 446 Q CA 2.113 57.871 55.803 -0.076 0.000 0.850 446 Q CB -0.654 28.015 28.738 -0.114 0.000 0.901 446 Q HN 0.577 nan 8.270 nan 0.000 0.422 447 A N -1.514 121.216 122.820 -0.150 0.000 2.216 447 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 447 A C 1.285 178.790 177.584 -0.133 0.000 1.160 447 A CA 1.075 53.022 52.037 -0.151 0.000 0.725 447 A CB -0.305 18.597 19.000 -0.164 0.000 0.784 447 A HN 0.485 nan 8.150 nan 0.000 0.472 448 C N -2.205 117.025 119.300 -0.117 0.000 2.969 448 C HA 0.287 4.747 4.460 -0.000 0.000 0.260 448 C C 1.384 176.354 174.990 -0.033 0.000 1.618 448 C CA -0.878 58.075 59.018 -0.107 0.000 1.774 448 C CB -2.243 25.386 27.740 -0.187 0.000 3.063 448 C HN 0.684 nan 8.230 nan 0.000 0.506 449 Y N 3.682 123.912 120.300 -0.116 0.000 2.139 449 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 449 Y C 2.150 178.050 175.900 -0.000 0.000 1.179 449 Y CA 2.676 60.737 58.100 -0.065 0.000 1.161 449 Y CB 0.009 38.379 38.460 -0.152 0.000 0.970 449 Y HN 0.542 nan 8.280 nan 0.000 0.511 450 D N -0.717 119.714 120.400 0.052 0.000 2.351 450 D HA -0.173 4.467 4.640 -0.000 0.000 0.216 450 D C 1.437 177.734 176.300 -0.006 0.000 0.968 450 D CA 1.339 55.351 54.000 0.020 0.000 0.899 450 D CB -0.421 40.403 40.800 0.039 0.000 0.907 450 D HN 0.441 nan 8.370 nan 0.000 0.514 451 R N -1.183 119.296 120.500 -0.036 0.000 2.521 451 R HA 0.279 4.619 4.340 -0.000 0.000 0.289 451 R C 0.048 176.303 176.300 -0.075 0.000 0.936 451 R CA -0.718 55.367 56.100 -0.024 0.000 1.089 451 R CB 0.642 30.916 30.300 -0.044 0.000 1.348 451 R HN 0.062 nan 8.270 nan 0.000 0.536 452 I N 1.275 121.792 120.570 -0.089 0.000 2.683 452 I HA -0.057 4.113 4.170 -0.000 0.000 0.286 452 I C 0.726 176.770 176.117 -0.122 0.000 1.175 452 I CA 0.376 61.634 61.300 -0.069 0.000 1.429 452 I CB 0.608 38.628 38.000 0.033 0.000 1.371 452 I HN 0.017 nan 8.210 nan 0.000 0.569 453 I N 7.675 128.081 120.570 -0.275 0.000 3.194 453 I HA 0.220 4.390 4.170 -0.000 0.000 0.271 453 I C -0.494 175.368 176.117 -0.424 0.000 1.150 453 I CA 0.378 61.336 61.300 -0.571 0.000 1.440 453 I CB -0.184 37.297 38.000 -0.865 0.000 1.276 453 I HN 0.619 nan 8.210 nan 0.000 0.457 454 Y N -0.315 119.709 120.300 -0.460 0.000 2.558 454 Y HA 0.563 5.112 4.550 -0.000 0.000 0.333 454 Y C -1.585 174.194 175.900 -0.202 0.000 1.125 454 Y CA -1.697 56.131 58.100 -0.452 0.000 1.039 454 Y CB 1.427 39.432 38.460 -0.757 0.000 1.331 454 Y HN -0.076 nan 8.280 nan 0.000 0.456 455 C N 3.132 122.036 119.300 -0.661 0.000 2.712 455 C HA 0.669 5.129 4.460 -0.000 0.000 0.308 455 C C -1.376 173.167 174.990 -0.745 0.000 1.201 455 C CA -0.613 58.172 59.018 -0.387 0.000 1.554 455 C CB 1.640 29.479 27.740 0.164 0.000 2.117 455 C HN 0.790 nan 8.230 nan 0.000 0.480 456 D N 0.507 120.730 120.400 -0.295 0.000 2.445 456 D HA 0.351 4.991 4.640 -0.000 0.000 0.236 456 D C 0.630 177.004 176.300 0.124 0.000 1.315 456 D CA 0.295 54.217 54.000 -0.129 0.000 0.924 456 D CB 0.501 41.270 40.800 -0.053 0.000 1.447 456 D HN 0.713 nan 8.370 nan 0.000 0.532 457 T N 1.988 116.657 114.554 0.191 0.000 13.157 457 T HA -0.310 4.040 4.350 -0.000 0.000 0.419 457 T C 0.723 175.537 174.700 0.189 0.000 1.441 457 T CA 2.146 64.386 62.100 0.233 0.000 2.364 457 T CB -1.094 67.917 68.868 0.238 0.000 2.813 457 T HN 0.638 nan 8.240 nan 0.000 0.644 458 D N 1.843 122.351 120.400 0.181 0.000 2.479 458 D HA 0.370 5.010 4.640 -0.000 0.000 0.218 458 D C 0.210 176.658 176.300 0.248 0.000 1.177 458 D CA 0.549 54.611 54.000 0.103 0.000 0.830 458 D CB 0.082 40.904 40.800 0.037 0.000 1.014 458 D HN 0.729 nan 8.370 nan 0.000 0.503 459 S N 0.182 116.120 115.700 0.397 0.000 2.569 459 S HA 0.749 5.219 4.470 -0.000 0.000 0.280 459 S C -0.368 174.538 174.600 0.510 0.000 1.111 459 S CA -1.051 57.493 58.200 0.573 0.000 0.887 459 S CB 1.835 65.356 63.200 0.536 0.000 1.095 459 S HN 0.329 nan 8.310 nan 0.000 0.476 460 I N -0.964 119.928 120.570 0.536 0.000 2.545 460 I HA 0.600 4.770 4.170 -0.000 0.000 0.292 460 I C -1.130 175.296 176.117 0.516 0.000 1.040 460 I CA -0.892 60.604 61.300 0.326 0.000 1.068 460 I CB 1.880 39.881 38.000 0.002 0.000 1.251 460 I HN 0.749 nan 8.210 nan 0.000 0.424 461 H N 6.221 125.370 119.070 0.130 0.000 2.511 461 H HA 0.638 5.194 4.556 -0.000 0.000 0.328 461 H C -0.928 174.384 175.328 -0.027 0.000 1.044 461 H CA -0.902 55.213 56.048 0.112 0.000 1.212 461 H CB 2.118 31.967 29.762 0.144 0.000 1.428 461 H HN 0.392 nan 8.280 nan 0.000 0.483 462 L N 2.170 123.437 121.223 0.072 0.000 2.333 462 L HA 0.374 4.714 4.340 -0.000 0.000 0.269 462 L C 0.679 177.478 176.870 -0.119 0.000 1.010 462 L CA -1.115 53.692 54.840 -0.055 0.000 0.818 462 L CB 2.071 44.112 42.059 -0.031 0.000 1.306 462 L HN 0.615 nan 8.230 nan 0.000 0.430 463 T N -1.218 113.252 114.554 -0.140 0.000 2.904 463 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 463 T C 0.377 175.024 174.700 -0.088 0.000 1.018 463 T CA 0.153 62.193 62.100 -0.100 0.000 1.075 463 T CB 1.503 70.352 68.868 -0.032 0.000 0.986 463 T HN 1.179 nan 8.240 nan 0.000 0.523 464 G N 0.980 109.728 108.800 -0.087 0.000 2.712 464 G HA2 0.055 4.015 3.960 -0.000 0.000 0.683 464 G HA3 0.055 4.015 3.960 -0.000 0.000 0.683 464 G C 0.305 175.123 174.900 -0.138 0.000 1.320 464 G CA 0.240 45.292 45.100 -0.080 0.000 0.847 464 G HN 1.794 nan 8.290 nan 0.000 0.553 465 T N -2.844 111.648 114.554 -0.104 0.000 3.043 465 T HA 0.452 4.802 4.350 -0.000 0.000 0.272 465 T C 0.464 175.121 174.700 -0.071 0.000 0.990 465 T CA 0.854 62.882 62.100 -0.120 0.000 0.897 465 T CB 0.522 69.317 68.868 -0.121 0.000 1.111 465 T HN 0.645 nan 8.240 nan 0.000 0.529 466 E N 1.181 121.354 120.200 -0.045 0.000 2.231 466 E HA 0.488 4.838 4.350 -0.000 0.000 0.277 466 E C -0.540 176.066 176.600 0.009 0.000 0.999 466 E CA -0.774 55.619 56.400 -0.012 0.000 0.827 466 E CB 1.740 31.434 29.700 -0.011 0.000 1.101 466 E HN 0.383 nan 8.360 nan 0.000 0.393 467 I N 4.442 125.042 120.570 0.051 0.000 2.533 467 I HA 0.061 4.231 4.170 -0.000 0.000 0.284 467 I C -2.020 174.094 176.117 -0.004 0.000 1.109 467 I CA -1.739 59.617 61.300 0.093 0.000 1.412 467 I CB 0.186 38.276 38.000 0.150 0.000 1.396 467 I HN 0.183 nan 8.210 nan 0.000 0.543 468 P HA 0.004 nan 4.420 nan 0.000 0.266 468 P C 0.068 177.314 177.300 -0.090 0.000 1.195 468 P CA -0.094 62.944 63.100 -0.103 0.000 0.768 468 P CB 0.606 32.200 31.700 -0.177 0.000 0.838 469 D N 1.440 121.802 120.400 -0.063 0.000 2.117 469 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 469 D C 1.816 178.079 176.300 -0.062 0.000 0.987 469 D CA 1.382 55.354 54.000 -0.046 0.000 0.829 469 D CB -0.382 40.399 40.800 -0.031 0.000 0.961 469 D HN 0.228 nan 8.370 nan 0.000 0.460 470 V N 0.804 120.667 119.914 -0.085 0.000 2.546 470 V HA -0.195 3.925 4.120 -0.000 0.000 0.254 470 V C 2.158 178.180 176.094 -0.120 0.000 1.076 470 V CA 1.631 63.874 62.300 -0.096 0.000 1.087 470 V CB -1.056 30.699 31.823 -0.114 0.000 0.674 470 V HN 0.359 nan 8.190 nan 0.000 0.470 471 I N -4.171 116.299 120.570 -0.167 0.000 4.154 471 I HA 0.299 4.469 4.170 -0.000 0.000 0.334 471 I C 2.008 178.064 176.117 -0.101 0.000 1.371 471 I CA -0.016 61.167 61.300 -0.195 0.000 1.110 471 I CB -0.191 37.556 38.000 -0.423 0.000 1.085 471 I HN -0.014 nan 8.210 nan 0.000 0.398 472 K N 2.374 122.740 120.400 -0.057 0.000 2.127 472 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 472 K C 1.577 178.219 176.600 0.070 0.000 1.047 472 K CA 2.381 58.678 56.287 0.016 0.000 0.927 472 K CB -0.309 32.202 32.500 0.018 0.000 0.716 472 K HN 0.666 nan 8.250 nan 0.000 0.450 473 D N 0.830 121.268 120.400 0.063 0.000 2.277 473 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 473 D C 1.398 177.817 176.300 0.198 0.000 0.962 473 D CA 0.749 54.815 54.000 0.111 0.000 0.865 473 D CB -0.194 40.652 40.800 0.076 0.000 0.939 473 D HN 0.466 nan 8.370 nan 0.000 0.510 474 I N -1.427 119.241 120.570 0.164 0.000 3.856 474 I HA 0.323 4.493 4.170 -0.000 0.000 0.333 474 I C -0.506 175.854 176.117 0.405 0.000 1.525 474 I CA -0.706 60.714 61.300 0.199 0.000 1.173 474 I CB 0.601 38.633 38.000 0.052 0.000 1.175 474 I HN -0.328 nan 8.210 nan 0.000 0.424 475 V N 1.705 121.852 119.914 0.388 0.000 2.581 475 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 475 V C -0.586 175.714 176.094 0.344 0.000 1.041 475 V CA -0.201 62.337 62.300 0.397 0.000 0.907 475 V CB 1.876 33.879 31.823 0.301 0.000 0.994 475 V HN 0.411 nan 8.190 nan 0.000 0.442 476 D N 3.754 124.342 120.400 0.313 0.000 2.720 476 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 476 D C -2.613 173.771 176.300 0.141 0.000 1.218 476 D CA -0.831 53.252 54.000 0.139 0.000 0.748 476 D CB 2.973 43.730 40.800 -0.072 0.000 1.387 476 D HN 0.152 nan 8.370 nan 0.000 0.438 477 P HA 0.129 nan 4.420 nan 0.000 0.221 477 P C 0.626 177.949 177.300 0.039 0.000 1.155 477 P CA 1.198 64.335 63.100 0.062 0.000 0.812 477 P CB 0.625 32.342 31.700 0.029 0.000 0.801 478 K N -1.712 118.690 120.400 0.003 0.000 2.424 478 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 478 K C 0.549 177.136 176.600 -0.022 0.000 1.279 478 K CA -0.252 56.029 56.287 -0.010 0.000 0.918 478 K CB 0.177 32.660 32.500 -0.029 0.000 1.287 478 K HN -0.142 nan 8.250 nan 0.000 0.502 479 K N 2.744 123.097 120.400 -0.079 0.000 2.441 479 K HA -0.102 4.218 4.320 -0.000 0.000 0.273 479 K C -0.278 176.359 176.600 0.062 0.000 1.090 479 K CA -0.147 56.072 56.287 -0.115 0.000 1.158 479 K CB 0.037 32.251 32.500 -0.478 0.000 0.847 479 K HN -0.029 nan 8.250 nan 0.000 0.483 480 L N 4.470 125.714 121.223 0.035 0.000 2.615 480 L HA -0.062 4.278 4.340 -0.000 0.000 0.284 480 L C 1.260 178.195 176.870 0.110 0.000 1.237 480 L CA 2.183 57.041 54.840 0.030 0.000 0.905 480 L CB 0.068 42.078 42.059 -0.081 0.000 1.149 480 L HN 0.941 nan 8.230 nan 0.000 0.499 481 G N 2.286 111.091 108.800 0.009 0.000 2.267 481 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 481 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 481 G C 0.259 175.057 174.900 -0.169 0.000 0.998 481 G CA 0.374 45.416 45.100 -0.096 0.000 0.620 481 G HN 0.657 nan 8.290 nan 0.000 0.529 482 Y N -0.678 119.554 120.300 -0.112 0.000 2.300 482 Y HA 0.517 5.067 4.550 -0.000 0.000 0.328 482 Y C 0.647 176.508 175.900 -0.064 0.000 1.270 482 Y CA -0.687 57.389 58.100 -0.039 0.000 1.352 482 Y CB 0.540 39.028 38.460 0.047 0.000 1.286 482 Y HN 0.172 nan 8.280 nan 0.000 0.536 483 W N 1.714 123.139 121.300 0.209 0.000 2.322 483 W HA 0.569 5.229 4.660 -0.000 0.000 0.307 483 W C -0.395 176.315 176.519 0.317 0.000 1.220 483 W CA -0.401 57.076 57.345 0.219 0.000 1.210 483 W CB 0.651 30.188 29.460 0.128 0.000 1.223 483 W HN 0.446 nan 8.180 nan 0.000 0.511 484 A N 2.766 125.890 122.820 0.506 0.000 2.312 484 A HA 0.307 4.626 4.320 -0.000 0.000 0.326 484 A C -0.946 176.854 177.584 0.361 0.000 1.172 484 A CA -0.694 51.568 52.037 0.375 0.000 0.821 484 A CB 0.481 19.610 19.000 0.214 0.000 1.166 484 A HN 0.601 nan 8.150 nan 0.000 0.493 485 H N 2.313 121.407 119.070 0.039 0.000 3.067 485 H HA 0.201 4.757 4.556 -0.000 0.000 0.265 485 H C 0.568 175.768 175.328 -0.215 0.000 1.234 485 H CA -0.251 55.562 56.048 -0.392 0.000 1.452 485 H CB 0.360 29.915 29.762 -0.345 0.000 1.527 485 H HN 0.707 nan 8.280 nan 0.000 0.486 486 E N 2.702 122.956 120.200 0.091 0.000 2.072 486 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 486 E C 0.398 177.005 176.600 0.011 0.000 0.982 486 E CA 1.026 57.461 56.400 0.058 0.000 0.803 486 E CB 0.259 30.014 29.700 0.092 0.000 0.755 486 E HN 0.697 nan 8.360 nan 0.000 0.453 487 S N -1.864 113.874 115.700 0.065 0.000 2.636 487 S HA 0.486 4.956 4.470 -0.000 0.000 0.266 487 S C -0.763 173.902 174.600 0.108 0.000 1.147 487 S CA -0.931 57.286 58.200 0.027 0.000 0.815 487 S CB 2.084 65.321 63.200 0.062 0.000 1.119 487 S HN -0.127 nan 8.310 nan 0.000 0.470 488 T N 2.162 116.758 114.554 0.070 0.000 2.921 488 T HA 0.692 5.042 4.350 -0.000 0.000 0.297 488 T C -1.162 173.640 174.700 0.169 0.000 1.013 488 T CA -0.532 61.560 62.100 -0.013 0.000 0.990 488 T CB 0.640 69.472 68.868 -0.060 0.000 1.023 488 T HN 0.714 nan 8.240 nan 0.000 0.447 489 F N 0.599 120.659 119.950 0.182 0.000 2.538 489 F HA 0.721 5.248 4.527 -0.000 0.000 0.325 489 F C 1.041 176.952 175.800 0.185 0.000 1.066 489 F CA -1.693 56.403 58.000 0.159 0.000 0.946 489 F CB 1.462 40.508 39.000 0.076 0.000 1.199 489 F HN 0.494 nan 8.300 nan 0.000 0.473 490 K N 0.567 121.117 120.400 0.251 0.000 2.262 490 K HA 0.189 4.508 4.320 -0.000 0.000 0.200 490 K C -0.144 176.591 176.600 0.226 0.000 1.049 490 K CA 0.541 56.886 56.287 0.097 0.000 0.979 490 K CB 0.331 32.583 32.500 -0.413 0.000 0.773 490 K HN 0.911 nan 8.250 nan 0.000 0.474 491 R N -1.708 118.965 120.500 0.289 0.000 2.712 491 R HA 0.653 4.993 4.340 -0.000 0.000 0.272 491 R C -1.795 174.579 176.300 0.124 0.000 1.032 491 R CA -0.894 55.344 56.100 0.230 0.000 0.874 491 R CB 1.256 31.574 30.300 0.030 0.000 1.256 491 R HN -0.013 nan 8.270 nan 0.000 0.468 492 A N 0.861 123.739 122.820 0.096 0.000 2.515 492 A HA 0.805 5.125 4.320 -0.000 0.000 0.299 492 A C -1.654 175.937 177.584 0.012 0.000 1.179 492 A CA -0.809 51.140 52.037 -0.145 0.000 0.656 492 A CB 2.048 20.550 19.000 -0.832 0.000 1.306 492 A HN 0.741 nan 8.150 nan 0.000 0.459 493 K N 0.205 120.472 120.400 -0.222 0.000 2.592 493 K HA 0.489 4.809 4.320 -0.000 0.000 0.265 493 K C -2.425 174.112 176.600 -0.105 0.000 1.006 493 K CA -0.314 55.955 56.287 -0.030 0.000 0.907 493 K CB 0.974 33.467 32.500 -0.012 0.000 1.309 493 K HN 0.605 nan 8.250 nan 0.000 0.452 494 Y N 4.405 124.709 120.300 0.006 0.000 2.341 494 Y HA 0.319 4.869 4.550 -0.000 0.000 0.337 494 Y C 0.927 176.830 175.900 0.005 0.000 1.014 494 Y CA -0.698 57.397 58.100 -0.009 0.000 1.111 494 Y CB 1.437 39.798 38.460 -0.164 0.000 1.194 494 Y HN 0.451 nan 8.280 nan 0.000 0.462 495 L N 2.446 123.734 121.223 0.108 0.000 2.265 495 L HA 0.344 4.684 4.340 -0.000 0.000 0.195 495 L C 0.595 177.483 176.870 0.030 0.000 1.083 495 L CA 0.440 55.275 54.840 -0.008 0.000 0.798 495 L CB 0.152 42.104 42.059 -0.178 0.000 0.989 495 L HN 0.591 nan 8.230 nan 0.000 0.472 496 R N -0.914 119.625 120.500 0.066 0.000 2.781 496 R HA 0.368 4.708 4.340 -0.000 0.000 0.268 496 R C -1.187 175.214 176.300 0.169 0.000 1.047 496 R CA -0.915 55.241 56.100 0.092 0.000 0.925 496 R CB 0.696 31.036 30.300 0.068 0.000 1.246 496 R HN -0.137 nan 8.270 nan 0.000 0.456 497 Q N 1.313 121.245 119.800 0.219 0.000 2.283 497 Q HA 0.031 4.371 4.340 -0.000 0.000 0.301 497 Q C -0.629 175.557 176.000 0.310 0.000 1.063 497 Q CA 0.722 56.740 55.803 0.360 0.000 0.952 497 Q CB 0.342 29.244 28.738 0.273 0.000 1.166 497 Q HN 0.562 nan 8.270 nan 0.000 0.381 498 K N 0.201 120.859 120.400 0.430 0.000 3.160 498 K HA -0.176 4.144 4.320 -0.000 0.000 0.280 498 K C -0.935 175.728 176.600 0.104 0.000 1.154 498 K CA 0.945 57.401 56.287 0.281 0.000 0.822 498 K CB -1.515 31.114 32.500 0.214 0.000 1.239 498 K HN 0.649 nan 8.250 nan 0.000 0.489 499 T N 0.497 115.123 114.554 0.119 0.000 3.160 499 T HA 0.430 4.780 4.350 -0.000 0.000 0.346 499 T C -0.995 173.782 174.700 0.128 0.000 1.027 499 T CA -0.742 61.401 62.100 0.071 0.000 1.287 499 T CB 0.152 69.075 68.868 0.092 0.000 0.997 499 T HN 0.314 nan 8.240 nan 0.000 0.518 500 Y N 0.811 121.026 120.300 -0.141 0.000 2.705 500 Y HA 0.848 5.398 4.550 -0.000 0.000 0.332 500 Y C -1.595 173.879 175.900 -0.710 0.000 1.221 500 Y CA -2.046 55.790 58.100 -0.441 0.000 1.059 500 Y CB 1.121 38.933 38.460 -1.079 0.000 1.298 500 Y HN 0.451 nan 8.280 nan 0.000 0.459 501 I N -0.436 119.746 120.570 -0.645 0.000 2.769 501 I HA 0.778 4.948 4.170 -0.000 0.000 0.298 501 I C -1.663 174.109 176.117 -0.575 0.000 1.128 501 I CA -1.129 59.670 61.300 -0.835 0.000 1.031 501 I CB 2.683 39.963 38.000 -1.200 0.000 1.235 501 I HN 0.802 nan 8.210 nan 0.000 0.423 502 Q N 2.664 122.205 119.800 -0.433 0.000 2.379 502 Q HA 0.407 4.747 4.340 -0.000 0.000 0.278 502 Q C -1.826 174.188 176.000 0.023 0.000 1.068 502 Q CA -0.862 54.794 55.803 -0.245 0.000 0.816 502 Q CB 3.020 31.621 28.738 -0.229 0.000 1.387 502 Q HN 0.545 nan 8.270 nan 0.000 0.413 503 D N 2.099 122.605 120.400 0.176 0.000 2.485 503 D HA 0.285 4.924 4.640 -0.000 0.000 0.229 503 D C -0.485 175.864 176.300 0.082 0.000 1.101 503 D CA -0.226 53.882 54.000 0.180 0.000 0.906 503 D CB 0.629 41.496 40.800 0.112 0.000 1.019 503 D HN 0.310 nan 8.370 nan 0.000 0.516 504 I N 2.099 122.723 120.570 0.089 0.000 2.474 504 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 504 I C 0.469 176.615 176.117 0.049 0.000 1.048 504 I CA -0.519 60.853 61.300 0.119 0.000 1.383 504 I CB -0.081 37.993 38.000 0.122 0.000 1.412 504 I HN 0.194 nan 8.210 nan 0.000 0.531 505 Y N 5.701 126.019 120.300 0.029 0.000 2.402 505 Y HA 0.215 4.765 4.550 -0.000 0.000 0.333 505 Y C 0.543 176.474 175.900 0.051 0.000 1.076 505 Y CA 0.206 58.301 58.100 -0.008 0.000 1.299 505 Y CB 0.548 38.958 38.460 -0.084 0.000 1.197 505 Y HN 0.354 nan 8.280 nan 0.000 0.517 506 M N 4.214 123.958 119.600 0.240 0.000 2.535 506 M HA 0.409 4.889 4.480 -0.000 0.000 0.314 506 M C -0.787 175.622 176.300 0.182 0.000 1.153 506 M CA -1.092 54.308 55.300 0.167 0.000 0.924 506 M CB 2.421 35.087 32.600 0.111 0.000 1.710 506 M HN 0.561 nan 8.290 nan 0.000 0.451 507 K N 0.006 120.475 120.400 0.115 0.000 2.328 507 K HA 0.631 4.951 4.320 -0.000 0.000 0.246 507 K C -0.835 175.792 176.600 0.045 0.000 0.955 507 K CA -0.791 55.545 56.287 0.083 0.000 0.817 507 K CB 2.443 34.981 32.500 0.063 0.000 1.208 507 K HN 0.578 nan 8.250 nan 0.000 0.432 508 E N 2.032 122.248 120.200 0.027 0.000 2.044 508 E HA 0.180 4.530 4.350 -0.000 0.000 0.282 508 E C -1.222 175.381 176.600 0.005 0.000 1.031 508 E CA -0.667 55.741 56.400 0.014 0.000 0.824 508 E CB 1.214 30.918 29.700 0.007 0.000 1.076 508 E HN 0.353 nan 8.360 nan 0.000 0.395 509 V N 4.579 124.496 119.914 0.005 0.000 2.409 509 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 509 V C -0.402 175.690 176.094 -0.003 0.000 1.020 509 V CA -1.034 61.265 62.300 -0.001 0.000 0.848 509 V CB 1.652 33.473 31.823 -0.003 0.000 0.990 509 V HN 0.762 nan 8.190 nan 0.000 0.430 510 D N 4.482 124.879 120.400 -0.005 0.000 2.779 510 D HA -0.219 4.421 4.640 -0.000 0.000 0.223 510 D C 1.427 177.725 176.300 -0.004 0.000 1.227 510 D CA 1.620 55.616 54.000 -0.006 0.000 0.653 510 D CB -0.969 39.826 40.800 -0.008 0.000 0.973 510 D HN 1.397 nan 8.370 nan 0.000 0.402 511 G N -0.478 108.320 108.800 -0.002 0.000 2.284 511 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.261 511 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.261 511 G C 0.396 175.297 174.900 0.002 0.000 0.997 511 G CA 0.874 45.974 45.100 -0.001 0.000 0.621 511 G HN 0.534 nan 8.290 nan 0.000 0.534 512 K N -0.198 120.203 120.400 0.002 0.000 2.164 512 K HA 0.635 4.955 4.320 -0.000 0.000 0.258 512 K C -0.727 175.879 176.600 0.009 0.000 0.951 512 K CA -1.024 55.266 56.287 0.004 0.000 0.844 512 K CB 2.078 34.578 32.500 0.001 0.000 1.099 512 K HN 0.066 nan 8.250 nan 0.000 0.435 513 L N 4.289 125.521 121.223 0.014 0.000 2.265 513 L HA 0.273 4.613 4.340 -0.000 0.000 0.288 513 L C -0.523 176.361 176.870 0.023 0.000 1.058 513 L CA -0.180 54.674 54.840 0.023 0.000 0.809 513 L CB 1.067 43.143 42.059 0.029 0.000 1.179 513 L HN 0.474 nan 8.230 nan 0.000 0.429 514 V N 1.658 121.588 119.914 0.026 0.000 3.164 514 V HA 0.692 4.811 4.120 -0.000 0.000 0.313 514 V C -0.239 175.874 176.094 0.031 0.000 1.188 514 V CA -1.051 61.261 62.300 0.021 0.000 1.058 514 V CB 1.616 33.443 31.823 0.007 0.000 1.110 514 V HN 0.640 nan 8.190 nan 0.000 0.453 515 E N 1.099 121.308 120.200 0.016 0.000 2.465 515 E HA 0.531 4.881 4.350 -0.000 0.000 0.260 515 E C 0.335 176.938 176.600 0.005 0.000 0.980 515 E CA 1.399 57.806 56.400 0.012 0.000 0.927 515 E CB 0.502 30.184 29.700 -0.030 0.000 0.934 515 E HN 1.121 nan 8.360 nan 0.000 0.459 516 G N 0.760 109.588 108.800 0.047 0.000 3.042 516 G HA2 0.625 4.585 3.960 -0.000 0.000 0.278 516 G HA3 0.625 4.585 3.960 -0.000 0.000 0.278 516 G C -0.821 174.064 174.900 -0.025 0.000 1.371 516 G CA -0.336 44.792 45.100 0.046 0.000 1.009 516 G HN 0.536 nan 8.290 nan 0.000 0.523 517 S N -1.210 114.443 115.700 -0.078 0.000 2.709 517 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 517 S C -2.257 172.053 174.600 -0.484 0.000 1.127 517 S CA -1.217 56.814 58.200 -0.281 0.000 0.905 517 S CB 2.390 65.474 63.200 -0.193 0.000 1.151 517 S HN 0.146 nan 8.310 nan 0.000 0.510 518 P HA -0.022 nan 4.420 nan 0.000 0.218 518 P C 0.317 177.558 177.300 -0.097 0.000 1.149 518 P CA 1.159 63.792 63.100 -0.778 0.000 0.817 518 P CB -0.049 31.304 31.700 -0.579 0.000 0.785 519 D N -1.473 118.883 120.400 -0.072 0.000 2.349 519 D HA -0.010 4.630 4.640 -0.000 0.000 0.215 519 D C 0.105 176.437 176.300 0.054 0.000 1.016 519 D CA 0.876 54.887 54.000 0.018 0.000 0.870 519 D CB -0.003 40.785 40.800 -0.020 0.000 0.917 519 D HN 0.244 nan 8.370 nan 0.000 0.524 520 D N 0.016 120.466 120.400 0.083 0.000 2.337 520 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 520 D C -1.288 175.112 176.300 0.166 0.000 1.331 520 D CA -0.659 53.383 54.000 0.070 0.000 0.967 520 D CB 0.145 40.952 40.800 0.012 0.000 1.382 520 D HN 0.056 nan 8.370 nan 0.000 0.549 521 Y N -0.922 119.397 120.300 0.032 0.000 2.644 521 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 521 Y C -0.123 175.821 175.900 0.075 0.000 1.119 521 Y CA -0.866 57.289 58.100 0.092 0.000 1.060 521 Y CB 1.806 40.418 38.460 0.254 0.000 1.294 521 Y HN -0.073 nan 8.280 nan 0.000 0.472 522 T N 0.027 114.635 114.554 0.091 0.000 3.051 522 T HA 0.272 4.621 4.350 -0.000 0.000 0.254 522 T C -1.032 173.721 174.700 0.088 0.000 0.916 522 T CA 0.385 62.470 62.100 -0.025 0.000 0.894 522 T CB 0.252 69.121 68.868 0.003 0.000 1.251 522 T HN 0.796 nan 8.240 nan 0.000 0.517 523 D N -0.220 120.317 120.400 0.228 0.000 2.596 523 D HA 0.489 5.129 4.640 -0.000 0.000 0.262 523 D C -1.464 174.948 176.300 0.188 0.000 1.210 523 D CA -0.631 53.478 54.000 0.182 0.000 0.873 523 D CB 1.767 42.628 40.800 0.101 0.000 1.408 523 D HN -0.079 nan 8.370 nan 0.000 0.441 524 I N 1.628 122.243 120.570 0.074 0.000 2.437 524 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 524 I C -0.259 175.874 176.117 0.027 0.000 1.028 524 I CA -0.497 60.782 61.300 -0.035 0.000 1.142 524 I CB 0.856 38.777 38.000 -0.133 0.000 1.266 524 I HN 0.238 nan 8.210 nan 0.000 0.461 525 K N 4.797 125.229 120.400 0.054 0.000 2.205 525 K HA 0.321 4.641 4.320 -0.000 0.000 0.279 525 K C -0.863 175.822 176.600 0.141 0.000 1.027 525 K CA -0.468 55.873 56.287 0.089 0.000 0.932 525 K CB 1.262 33.803 32.500 0.067 0.000 1.032 525 K HN 0.274 nan 8.250 nan 0.000 0.466 526 F N 3.078 123.020 119.950 -0.012 0.000 2.410 526 F HA 0.255 4.782 4.527 -0.000 0.000 0.349 526 F C -0.422 175.339 175.800 -0.065 0.000 1.117 526 F CA -0.345 57.642 58.000 -0.020 0.000 1.104 526 F CB 0.839 39.833 39.000 -0.010 0.000 1.122 526 F HN 0.427 nan 8.300 nan 0.000 0.483 527 S N 5.205 120.521 115.700 -0.641 0.000 2.526 527 S HA 0.846 5.316 4.470 -0.000 0.000 0.293 527 S C -1.434 172.596 174.600 -0.951 0.000 1.092 527 S CA -0.803 57.018 58.200 -0.632 0.000 0.980 527 S CB 1.585 64.611 63.200 -0.290 0.000 1.048 527 S HN 0.488 nan 8.310 nan 0.000 0.483 528 V N 2.889 122.319 119.914 -0.807 0.000 2.495 528 V HA 0.603 4.723 4.120 -0.000 0.000 0.298 528 V C -0.764 174.972 176.094 -0.596 0.000 1.031 528 V CA -0.660 61.157 62.300 -0.804 0.000 0.871 528 V CB 1.879 33.292 31.823 -0.683 0.000 0.988 528 V HN 0.833 nan 8.190 nan 0.000 0.432 529 K N 3.234 123.195 120.400 -0.732 0.000 2.483 529 K HA 0.628 4.948 4.320 -0.000 0.000 0.256 529 K C -1.162 175.152 176.600 -0.476 0.000 0.961 529 K CA -0.160 55.714 56.287 -0.689 0.000 0.873 529 K CB 1.500 33.221 32.500 -1.298 0.000 1.107 529 K HN 0.768 nan 8.250 nan 0.000 0.432 530 C N 1.737 120.902 119.300 -0.225 0.000 2.931 530 C HA 0.609 5.069 4.460 -0.000 0.000 0.370 530 C C -0.417 174.584 174.990 0.020 0.000 1.071 530 C CA -0.708 58.284 59.018 -0.043 0.000 1.266 530 C CB 0.876 28.664 27.740 0.080 0.000 1.691 530 C HN 0.897 nan 8.230 nan 0.000 0.511 531 A N 3.448 126.311 122.820 0.072 0.000 2.496 531 A HA 0.483 4.803 4.320 -0.000 0.000 0.278 531 A C 1.390 179.048 177.584 0.123 0.000 1.137 531 A CA 1.149 53.237 52.037 0.086 0.000 0.805 531 A CB -0.897 18.164 19.000 0.101 0.000 1.077 531 A HN 2.772 nan 8.150 nan 0.000 0.513 532 G N 1.522 110.360 108.800 0.064 0.000 2.131 532 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 532 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 532 G C -0.048 174.797 174.900 -0.091 0.000 1.000 532 G CA 0.240 45.367 45.100 0.045 0.000 0.680 532 G HN 1.251 nan 8.290 nan 0.000 0.514 533 M N 1.991 121.512 119.600 -0.132 0.000 2.363 533 M HA 0.698 5.178 4.480 -0.000 0.000 0.343 533 M C 0.743 176.920 176.300 -0.205 0.000 1.165 533 M CA 0.055 55.183 55.300 -0.287 0.000 1.046 533 M CB 1.392 33.857 32.600 -0.224 0.000 1.648 533 M HN 0.515 nan 8.290 nan 0.000 0.452 534 T N -0.455 113.961 114.554 -0.231 0.000 2.929 534 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 534 T C 0.502 175.141 174.700 -0.103 0.000 1.014 534 T CA -0.861 61.158 62.100 -0.136 0.000 1.051 534 T CB 1.052 69.850 68.868 -0.116 0.000 1.028 534 T HN 0.723 nan 8.240 nan 0.000 0.485 535 D N 0.478 120.840 120.400 -0.064 0.000 2.265 535 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 535 D C 1.674 177.961 176.300 -0.020 0.000 0.977 535 D CA 1.124 55.101 54.000 -0.039 0.000 0.871 535 D CB 0.162 40.948 40.800 -0.022 0.000 0.925 535 D HN 0.671 nan 8.370 nan 0.000 0.485 536 K N 0.659 121.045 120.400 -0.023 0.000 2.001 536 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 536 K C 2.288 178.895 176.600 0.012 0.000 1.048 536 K CA 0.627 56.913 56.287 -0.001 0.000 0.932 536 K CB 0.002 32.501 32.500 -0.002 0.000 0.715 536 K HN 0.045 nan 8.250 nan 0.000 0.437 537 I N 1.308 121.865 120.570 -0.023 0.000 2.361 537 I HA -0.253 3.916 4.170 -0.000 0.000 0.251 537 I C 2.473 178.631 176.117 0.069 0.000 1.133 537 I CA 1.031 62.344 61.300 0.022 0.000 1.413 537 I CB -0.265 37.647 38.000 -0.146 0.000 1.073 537 I HN 0.252 nan 8.210 nan 0.000 0.424 538 K N 2.144 122.545 120.400 0.003 0.000 2.103 538 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 538 K C 1.496 178.158 176.600 0.103 0.000 1.048 538 K CA 1.382 57.684 56.287 0.024 0.000 0.930 538 K CB 0.000 32.484 32.500 -0.027 0.000 0.716 538 K HN 0.221 nan 8.250 nan 0.000 0.444 539 K N 0.665 121.114 120.400 0.082 0.000 2.668 539 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 539 K C 0.351 177.010 176.600 0.097 0.000 1.016 539 K CA 0.517 56.853 56.287 0.082 0.000 1.131 539 K CB 0.183 32.717 32.500 0.056 0.000 0.891 539 K HN 0.355 nan 8.250 nan 0.000 0.499 540 E N -0.444 119.842 120.200 0.144 0.000 2.568 540 E HA 0.050 4.400 4.350 -0.000 0.000 0.220 540 E C -0.272 176.462 176.600 0.225 0.000 0.869 540 E CA -0.044 56.477 56.400 0.202 0.000 1.268 540 E CB 0.995 30.875 29.700 0.300 0.000 1.252 540 E HN -0.066 nan 8.360 nan 0.000 0.606 541 V N 2.669 122.670 119.914 0.145 0.000 2.614 541 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 541 V C 0.365 176.469 176.094 0.018 0.000 1.049 541 V CA 0.297 62.619 62.300 0.037 0.000 1.038 541 V CB 1.101 32.895 31.823 -0.049 0.000 0.980 541 V HN 0.273 nan 8.190 nan 0.000 0.481 542 T N 0.880 115.440 114.554 0.011 0.000 2.894 542 T HA 0.498 4.848 4.350 -0.000 0.000 0.309 542 T C 0.499 175.254 174.700 0.090 0.000 1.208 542 T CA -0.563 61.507 62.100 -0.051 0.000 1.016 542 T CB 1.066 69.927 68.868 -0.013 0.000 1.192 542 T HN 0.113 nan 8.240 nan 0.000 0.491 543 F N 1.214 121.135 119.950 -0.049 0.000 2.048 543 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 543 F C 2.589 178.451 175.800 0.102 0.000 1.109 543 F CA 2.372 60.405 58.000 0.054 0.000 1.214 543 F CB -0.494 38.510 39.000 0.007 0.000 0.963 543 F HN 0.754 nan 8.300 nan 0.000 0.491 544 E N -0.936 119.413 120.200 0.248 0.000 2.152 544 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 544 E C 1.904 178.592 176.600 0.146 0.000 0.983 544 E CA 0.900 57.399 56.400 0.166 0.000 0.818 544 E CB -0.305 29.467 29.700 0.120 0.000 0.758 544 E HN 0.276 nan 8.360 nan 0.000 0.467 545 N N 0.689 119.488 118.700 0.164 0.000 2.216 545 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 545 N C -0.013 175.625 175.510 0.212 0.000 1.017 545 N CA 0.370 53.541 53.050 0.202 0.000 0.861 545 N CB -0.114 38.509 38.487 0.227 0.000 0.986 545 N HN -0.010 nan 8.380 nan 0.000 0.428 546 F N 2.876 122.795 119.950 -0.053 0.000 2.490 546 F HA 0.194 4.721 4.527 -0.000 0.000 0.357 546 F C 0.188 175.937 175.800 -0.085 0.000 1.166 546 F CA -0.181 57.714 58.000 -0.175 0.000 1.116 546 F CB -0.310 38.535 39.000 -0.257 0.000 1.171 546 F HN 0.066 nan 8.300 nan 0.000 0.576 547 K N 3.089 123.251 120.400 -0.397 0.000 2.642 547 K HA 0.461 4.781 4.320 -0.000 0.000 0.290 547 K C -1.677 174.765 176.600 -0.263 0.000 1.006 547 K CA -1.164 54.925 56.287 -0.330 0.000 0.869 547 K CB 0.821 33.260 32.500 -0.103 0.000 1.499 547 K HN 0.024 nan 8.250 nan 0.000 0.403 548 V N 1.526 121.312 119.914 -0.213 0.000 2.625 548 V HA 0.183 4.303 4.120 -0.000 0.000 0.305 548 V C 1.439 177.483 176.094 -0.083 0.000 1.055 548 V CA 1.953 64.166 62.300 -0.145 0.000 1.209 548 V CB -0.237 31.528 31.823 -0.097 0.000 0.877 548 V HN 1.143 nan 8.190 nan 0.000 0.489 549 G N 4.585 113.341 108.800 -0.074 0.000 2.307 549 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.210 549 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.210 549 G C 0.154 175.032 174.900 -0.038 0.000 1.005 549 G CA -0.038 45.030 45.100 -0.054 0.000 0.634 549 G HN 0.913 nan 8.290 nan 0.000 0.496 550 F N 3.849 123.703 119.950 -0.161 0.000 2.548 550 F HA 0.384 4.911 4.527 -0.000 0.000 0.403 550 F C 0.833 176.527 175.800 -0.176 0.000 1.004 550 F CA 0.711 58.637 58.000 -0.124 0.000 1.177 550 F CB 0.449 39.389 39.000 -0.100 0.000 0.974 550 F HN 0.592 nan 8.300 nan 0.000 0.541 551 S N 6.465 121.798 115.700 -0.611 0.000 2.599 551 S HA 0.872 5.342 4.470 -0.000 0.000 0.294 551 S C -0.888 173.406 174.600 -0.510 0.000 1.094 551 S CA -1.044 56.878 58.200 -0.464 0.000 0.931 551 S CB 2.453 65.504 63.200 -0.249 0.000 1.093 551 S HN 0.890 nan 8.310 nan 0.000 0.488 552 R N 0.266 120.645 120.500 -0.201 0.000 2.868 552 R HA 0.231 4.571 4.340 -0.000 0.000 0.262 552 R C -1.797 174.550 176.300 0.079 0.000 1.163 552 R CA -0.195 55.865 56.100 -0.066 0.000 1.105 552 R CB 1.136 31.420 30.300 -0.027 0.000 1.270 552 R HN 0.782 nan 8.270 nan 0.000 0.437 553 K N 4.938 125.358 120.400 0.035 0.000 2.171 553 K HA 0.230 4.549 4.320 -0.000 0.000 0.274 553 K C 0.275 176.911 176.600 0.060 0.000 1.110 553 K CA 0.375 56.694 56.287 0.052 0.000 0.952 553 K CB 0.494 33.008 32.500 0.022 0.000 1.309 553 K HN 0.540 nan 8.250 nan 0.000 0.414 554 M N 0.740 120.393 119.600 0.087 0.000 2.088 554 M HA 0.024 4.504 4.480 -0.000 0.000 0.410 554 M C -0.048 176.274 176.300 0.036 0.000 0.861 554 M CA -0.140 55.193 55.300 0.054 0.000 1.102 554 M CB 0.835 33.463 32.600 0.047 0.000 2.196 554 M HN 0.158 nan 8.290 nan 0.000 0.741 555 K N 3.546 123.982 120.400 0.061 0.000 2.310 555 K HA 0.288 4.608 4.320 -0.000 0.000 0.290 555 K C -2.571 174.057 176.600 0.046 0.000 1.077 555 K CA -1.520 54.785 56.287 0.031 0.000 0.922 555 K CB 0.733 33.281 32.500 0.079 0.000 1.057 555 K HN -0.179 nan 8.250 nan 0.000 0.479 556 P HA 0.045 nan 4.420 nan 0.000 0.268 556 P C -1.253 176.074 177.300 0.044 0.000 1.204 556 P CA 0.081 63.205 63.100 0.039 0.000 0.768 556 P CB 0.687 32.402 31.700 0.024 0.000 0.842 557 K N 4.114 124.548 120.400 0.057 0.000 2.422 557 K HA 0.471 4.790 4.320 -0.000 0.000 0.251 557 K C -2.711 173.932 176.600 0.072 0.000 0.933 557 K CA -2.347 53.976 56.287 0.061 0.000 0.798 557 K CB 1.677 34.213 32.500 0.061 0.000 1.238 557 K HN 0.196 nan 8.250 nan 0.000 0.428 558 P HA 0.057 nan 4.420 nan 0.000 0.267 558 P C -1.140 176.195 177.300 0.059 0.000 1.205 558 P CA -0.264 62.887 63.100 0.085 0.000 0.765 558 P CB 0.587 32.334 31.700 0.079 0.000 0.828 559 V N 4.197 124.137 119.914 0.043 0.000 2.488 559 V HA 0.165 4.285 4.120 -0.000 0.000 0.293 559 V C -0.130 175.956 176.094 -0.013 0.000 1.027 559 V CA -0.794 61.521 62.300 0.025 0.000 0.862 559 V CB 1.663 33.504 31.823 0.031 0.000 1.008 559 V HN 0.390 nan 8.190 nan 0.000 0.428 560 Q N 3.661 123.455 119.800 -0.011 0.000 2.271 560 Q HA 0.408 4.748 4.340 -0.000 0.000 0.273 560 Q C -0.161 175.798 176.000 -0.068 0.000 1.051 560 Q CA 0.202 55.971 55.803 -0.056 0.000 0.901 560 Q CB 1.724 30.454 28.738 -0.014 0.000 1.174 560 Q HN 0.848 nan 8.270 nan 0.000 0.385 561 V N 0.265 120.116 119.914 -0.105 0.000 3.078 561 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 561 V C -2.741 173.296 176.094 -0.095 0.000 1.138 561 V CA -3.107 59.148 62.300 -0.074 0.000 1.007 561 V CB 1.849 33.648 31.823 -0.040 0.000 1.045 561 V HN 0.445 nan 8.190 nan 0.000 0.432 562 P HA 0.312 nan 4.420 nan 0.000 0.256 562 P C 0.954 178.226 177.300 -0.047 0.000 1.173 562 P CA 2.109 65.179 63.100 -0.050 0.000 0.768 562 P CB 0.371 32.059 31.700 -0.019 0.000 0.758 563 G N 2.086 110.844 108.800 -0.070 0.000 2.307 563 G HA2 0.053 4.013 3.960 -0.000 0.000 0.210 563 G HA3 0.053 4.013 3.960 -0.000 0.000 0.210 563 G C 0.380 175.136 174.900 -0.240 0.000 1.005 563 G CA 0.120 45.197 45.100 -0.038 0.000 0.634 563 G HN 0.960 nan 8.290 nan 0.000 0.496 564 G N -1.736 106.765 108.800 -0.498 0.000 2.513 564 G HA2 0.526 4.486 3.960 -0.000 0.000 0.182 564 G HA3 0.526 4.486 3.960 -0.000 0.000 0.182 564 G C -1.404 172.984 174.900 -0.853 0.000 1.190 564 G CA 0.518 44.906 45.100 -1.186 0.000 0.987 564 G HN 1.270 nan 8.290 nan 0.000 0.479 565 V N -0.006 119.247 119.914 -1.103 0.000 2.715 565 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 565 V C -0.287 175.693 176.094 -0.190 0.000 1.054 565 V CA -0.638 61.353 62.300 -0.514 0.000 0.928 565 V CB 1.614 33.121 31.823 -0.528 0.000 1.007 565 V HN 0.734 nan 8.190 nan 0.000 0.437 566 V N 4.844 124.760 119.914 0.004 0.000 2.709 566 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 566 V C -0.504 175.683 176.094 0.155 0.000 1.062 566 V CA -0.615 61.773 62.300 0.145 0.000 0.901 566 V CB 2.093 33.981 31.823 0.108 0.000 1.003 566 V HN 0.650 nan 8.190 nan 0.000 0.425 567 L N 5.086 126.425 121.223 0.193 0.000 2.261 567 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 567 L C -0.487 176.449 176.870 0.110 0.000 1.059 567 L CA -0.400 54.522 54.840 0.137 0.000 0.816 567 L CB 1.137 43.257 42.059 0.102 0.000 1.191 567 L HN 0.347 nan 8.230 nan 0.000 0.431 568 V N 1.768 121.733 119.914 0.084 0.000 2.547 568 V HA 0.224 4.344 4.120 -0.000 0.000 0.299 568 V C -0.087 176.042 176.094 0.058 0.000 1.040 568 V CA -0.920 61.421 62.300 0.068 0.000 0.913 568 V CB 2.076 33.932 31.823 0.054 0.000 0.992 568 V HN 0.568 nan 8.190 nan 0.000 0.449 569 D N 3.604 124.034 120.400 0.049 0.000 2.348 569 D HA 0.115 4.755 4.640 -0.000 0.000 0.259 569 D C -0.148 176.180 176.300 0.047 0.000 1.296 569 D CA 0.504 54.531 54.000 0.046 0.000 0.931 569 D CB 0.805 41.626 40.800 0.035 0.000 1.067 569 D HN 0.601 nan 8.370 nan 0.000 0.503 570 D N 0.982 121.418 120.400 0.059 0.000 2.478 570 D HA 0.187 4.827 4.640 -0.000 0.000 0.263 570 D C -0.316 176.032 176.300 0.080 0.000 1.153 570 D CA -0.311 53.725 54.000 0.060 0.000 1.038 570 D CB 1.497 42.335 40.800 0.063 0.000 1.120 570 D HN 0.055 nan 8.370 nan 0.000 0.564 571 T N 0.987 115.583 114.554 0.069 0.000 2.884 571 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 571 T C -0.172 174.612 174.700 0.140 0.000 0.998 571 T CA -0.138 62.005 62.100 0.073 0.000 1.124 571 T CB 0.152 69.031 68.868 0.018 0.000 0.931 571 T HN 0.234 nan 8.240 nan 0.000 0.531 572 F N 2.839 122.797 119.950 0.013 0.000 2.403 572 F HA 0.579 5.106 4.527 -0.000 0.000 0.355 572 F C -0.591 175.242 175.800 0.056 0.000 1.119 572 F CA -0.497 57.533 58.000 0.049 0.000 1.007 572 F CB 1.066 40.114 39.000 0.080 0.000 1.194 572 F HN 0.450 nan 8.300 nan 0.000 0.443 573 T N 7.255 121.494 114.554 -0.525 0.000 2.912 573 T HA 0.501 4.850 4.350 -0.000 0.000 0.299 573 T C -0.375 174.070 174.700 -0.424 0.000 1.052 573 T CA -0.537 61.263 62.100 -0.499 0.000 0.996 573 T CB 1.682 70.414 68.868 -0.227 0.000 1.070 573 T HN 0.472 nan 8.240 nan 0.000 0.465 574 I N 4.115 124.480 120.570 -0.343 0.000 2.322 574 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 574 I C 0.785 176.821 176.117 -0.133 0.000 1.060 574 I CA -0.470 60.705 61.300 -0.209 0.000 1.309 574 I CB 0.318 38.199 38.000 -0.199 0.000 1.415 574 I HN 0.543 nan 8.210 nan 0.000 0.492 575 K N 0.000 120.347 120.400 -0.089 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 575 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543