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 1xhx_1_D 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 63.106 63.100 0.010 0.000 0.800 5 P CB 0.000 31.704 31.700 0.006 0.000 0.726 6 R N 1.768 122.269 120.500 0.001 0.000 2.442 6 R HA 0.351 4.691 4.340 -0.000 0.000 0.291 6 R C 0.537 176.823 176.300 -0.023 0.000 1.069 6 R CA -0.355 55.739 56.100 -0.009 0.000 1.022 6 R CB 1.164 31.460 30.300 -0.007 0.000 0.976 6 R HN 0.328 nan 8.270 nan 0.000 0.443 7 K N 2.598 122.993 120.400 -0.007 0.000 2.138 7 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 7 K C 0.002 176.589 176.600 -0.022 0.000 1.015 7 K CA 0.107 56.367 56.287 -0.045 0.000 0.917 7 K CB 0.723 33.227 32.500 0.006 0.000 1.021 7 K HN 0.342 nan 8.250 nan 0.000 0.485 8 M N 1.673 121.181 119.600 -0.154 0.000 2.395 8 M HA 0.371 4.851 4.480 -0.000 0.000 0.307 8 M C -1.430 174.812 176.300 -0.096 0.000 1.091 8 M CA -0.737 54.550 55.300 -0.022 0.000 0.919 8 M CB 1.545 34.015 32.600 -0.217 0.000 1.662 8 M HN 0.386 nan 8.290 nan 0.000 0.440 9 Y N -0.354 120.060 120.300 0.190 0.000 2.512 9 Y HA 0.560 5.110 4.550 -0.000 0.000 0.348 9 Y C -0.070 175.958 175.900 0.212 0.000 0.990 9 Y CA -0.936 57.289 58.100 0.208 0.000 1.033 9 Y CB 2.343 40.975 38.460 0.287 0.000 1.259 9 Y HN 0.590 nan 8.280 nan 0.000 0.461 10 S N 1.897 117.761 115.700 0.273 0.000 2.429 10 S HA 0.731 5.201 4.470 -0.000 0.000 0.302 10 S C -0.920 173.695 174.600 0.025 0.000 1.115 10 S CA -0.294 57.973 58.200 0.112 0.000 1.095 10 S CB -0.396 62.805 63.200 0.002 0.000 0.987 10 S HN 0.694 nan 8.310 nan 0.000 0.474 11 C N 3.244 122.405 119.300 -0.233 0.000 2.848 11 C HA 1.051 5.511 4.460 -0.000 0.000 0.317 11 C C 0.136 174.712 174.990 -0.690 0.000 1.260 11 C CA -0.661 58.046 59.018 -0.518 0.000 1.656 11 C CB 0.891 28.071 27.740 -0.934 0.000 2.174 11 C HN 1.054 nan 8.230 nan 0.000 0.479 12 A N 0.541 123.063 122.820 -0.497 0.000 2.612 12 A HA 0.867 5.187 4.320 -0.000 0.000 0.293 12 A C -1.602 175.982 177.584 0.000 0.000 1.075 12 A CA -0.350 51.569 52.037 -0.197 0.000 0.680 12 A CB 0.874 19.805 19.000 -0.114 0.000 1.279 12 A HN 0.763 nan 8.150 nan 0.000 0.411 13 F N 0.717 120.676 119.950 0.015 0.000 2.551 13 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 13 F C 0.017 175.653 175.800 -0.274 0.000 1.089 13 F CA -0.802 57.099 58.000 -0.164 0.000 0.915 13 F CB 2.212 41.096 39.000 -0.194 0.000 1.186 13 F HN 0.465 nan 8.300 nan 0.000 0.456 14 E N 2.132 122.140 120.200 -0.320 0.000 2.158 14 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 14 E C -0.525 175.701 176.600 -0.623 0.000 0.911 14 E CA -0.259 55.784 56.400 -0.596 0.000 0.767 14 E CB 2.106 30.987 29.700 -1.366 0.000 1.120 14 E HN 0.694 nan 8.360 nan 0.000 0.405 15 T N -1.063 113.445 114.554 -0.078 0.000 2.916 15 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 15 T C 0.294 175.299 174.700 0.508 0.000 1.064 15 T CA -0.843 61.331 62.100 0.123 0.000 1.011 15 T CB 1.448 70.272 68.868 -0.074 0.000 1.152 15 T HN 0.297 nan 8.240 nan 0.000 0.510 16 T N -1.027 113.803 114.554 0.460 0.000 2.899 16 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 16 T C 1.393 176.277 174.700 0.307 0.000 1.004 16 T CA -0.034 62.274 62.100 0.347 0.000 1.043 16 T CB 0.838 69.844 68.868 0.231 0.000 1.013 16 T HN 0.919 nan 8.240 nan 0.000 0.518 17 T N -2.277 112.413 114.554 0.226 0.000 3.060 17 T HA 0.178 4.528 4.350 -0.000 0.000 0.249 17 T C 0.595 175.368 174.700 0.121 0.000 1.079 17 T CA -0.432 61.781 62.100 0.187 0.000 1.013 17 T CB -0.040 68.927 68.868 0.165 0.000 0.975 17 T HN 0.390 nan 8.240 nan 0.000 0.518 18 K N 2.502 122.961 120.400 0.100 0.000 2.382 18 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 18 K C 1.159 177.794 176.600 0.059 0.000 1.062 18 K CA -0.058 56.266 56.287 0.061 0.000 1.000 18 K CB 1.085 33.613 32.500 0.046 0.000 0.954 18 K HN 0.058 nan 8.250 nan 0.000 0.470 19 V N 2.844 122.782 119.914 0.040 0.000 2.568 19 V HA -0.254 3.866 4.120 -0.000 0.000 0.253 19 V C 1.110 177.213 176.094 0.014 0.000 1.072 19 V CA 1.837 64.152 62.300 0.026 0.000 1.084 19 V CB -0.399 31.434 31.823 0.016 0.000 0.676 19 V HN 0.659 nan 8.190 nan 0.000 0.469 20 E N -0.616 119.594 120.200 0.017 0.000 2.481 20 E HA 0.138 4.488 4.350 -0.000 0.000 0.198 20 E C 0.255 176.867 176.600 0.020 0.000 1.027 20 E CA 0.218 56.625 56.400 0.011 0.000 0.900 20 E CB 0.248 29.953 29.700 0.008 0.000 0.993 20 E HN 0.529 nan 8.360 nan 0.000 0.482 21 D N 0.150 120.571 120.400 0.035 0.000 3.118 21 D HA 0.046 4.686 4.640 -0.000 0.000 0.286 21 D C -1.547 174.806 176.300 0.089 0.000 1.255 21 D CA -0.523 53.508 54.000 0.052 0.000 0.748 21 D CB -0.112 40.715 40.800 0.044 0.000 1.332 21 D HN 0.103 nan 8.370 nan 0.000 0.575 22 C N 3.830 123.182 119.300 0.087 0.000 2.322 22 C HA 0.820 5.280 4.460 -0.000 0.000 0.343 22 C C 0.056 175.185 174.990 0.232 0.000 1.190 22 C CA -0.165 58.943 59.018 0.151 0.000 1.704 22 C CB -1.600 26.167 27.740 0.044 0.000 2.293 22 C HN 0.615 nan 8.230 nan 0.000 0.523 23 R N 3.609 124.322 120.500 0.355 0.000 2.733 23 R HA 0.679 5.019 4.340 -0.000 0.000 0.272 23 R C -1.943 174.515 176.300 0.263 0.000 1.029 23 R CA -0.902 55.415 56.100 0.362 0.000 0.888 23 R CB 0.789 31.219 30.300 0.217 0.000 1.251 23 R HN 0.258 nan 8.270 nan 0.000 0.464 24 V N 2.708 122.671 119.914 0.081 0.000 2.455 24 V HA 0.118 4.238 4.120 -0.000 0.000 0.273 24 V C 0.601 176.714 176.094 0.033 0.000 1.045 24 V CA -0.228 61.961 62.300 -0.185 0.000 0.976 24 V CB 0.562 32.089 31.823 -0.494 0.000 0.993 24 V HN 0.876 nan 8.190 nan 0.000 0.475 25 W N 3.667 124.951 121.300 -0.028 0.000 3.013 25 W HA 0.674 5.334 4.660 -0.000 0.000 0.280 25 W C 0.052 176.609 176.519 0.064 0.000 1.249 25 W CA 0.334 57.711 57.345 0.052 0.000 1.577 25 W CB 0.281 29.781 29.460 0.068 0.000 1.057 25 W HN 0.579 nan 8.180 nan 0.000 0.613 26 A N 1.419 123.964 122.820 -0.458 0.000 2.520 26 A HA 0.656 4.976 4.320 -0.000 0.000 0.298 26 A C -1.956 175.433 177.584 -0.324 0.000 1.051 26 A CA -0.638 51.122 52.037 -0.463 0.000 0.690 26 A CB 1.053 19.517 19.000 -0.894 0.000 1.281 26 A HN 0.359 nan 8.150 nan 0.000 0.402 27 Y N -0.401 119.759 120.300 -0.233 0.000 2.576 27 Y HA 0.891 5.441 4.550 -0.000 0.000 0.346 27 Y C -0.090 175.712 175.900 -0.164 0.000 1.018 27 Y CA -1.126 56.883 58.100 -0.150 0.000 1.050 27 Y CB 1.417 39.745 38.460 -0.219 0.000 1.280 27 Y HN 1.215 nan 8.280 nan 0.000 0.474 28 G N 1.562 110.398 108.800 0.060 0.000 2.746 28 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 28 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 28 G C -2.488 172.470 174.900 0.096 0.000 1.426 28 G CA -0.894 44.163 45.100 -0.071 0.000 0.989 28 G HN 1.108 nan 8.290 nan 0.000 0.520 29 Y N -0.307 120.022 120.300 0.047 0.000 2.534 29 Y HA 0.862 5.412 4.550 -0.000 0.000 0.345 29 Y C -0.935 175.050 175.900 0.142 0.000 1.031 29 Y CA -2.366 55.763 58.100 0.049 0.000 1.022 29 Y CB 2.105 40.489 38.460 -0.127 0.000 1.292 29 Y HN 0.673 nan 8.280 nan 0.000 0.459 30 M N 3.844 123.756 119.600 0.521 0.000 2.322 30 M HA 0.389 4.869 4.480 -0.000 0.000 0.286 30 M C -1.837 174.667 176.300 0.340 0.000 1.111 30 M CA -0.536 55.011 55.300 0.411 0.000 0.941 30 M CB 1.973 34.623 32.600 0.083 0.000 1.671 30 M HN 1.017 nan 8.290 nan 0.000 0.470 31 N N 3.694 122.519 118.700 0.208 0.000 2.438 31 N HA 0.136 4.876 4.740 -0.000 0.000 0.267 31 N C 0.771 176.262 175.510 -0.032 0.000 1.222 31 N CA -0.034 52.865 53.050 -0.251 0.000 0.930 31 N CB 0.598 38.966 38.487 -0.199 0.000 1.083 31 N HN 0.702 nan 8.380 nan 0.000 0.476 32 I N 2.614 123.123 120.570 -0.101 0.000 2.361 32 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 32 I C 1.498 177.655 176.117 0.067 0.000 1.133 32 I CA 1.249 62.562 61.300 0.022 0.000 1.413 32 I CB -0.096 37.855 38.000 -0.082 0.000 1.073 32 I HN 0.710 nan 8.210 nan 0.000 0.424 33 E N -0.446 119.718 120.200 -0.060 0.000 2.474 33 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 33 E C -0.080 176.469 176.600 -0.084 0.000 1.041 33 E CA 0.199 56.553 56.400 -0.077 0.000 0.874 33 E CB 0.322 29.962 29.700 -0.101 0.000 0.914 33 E HN 0.190 nan 8.360 nan 0.000 0.498 34 D N -0.500 119.885 120.400 -0.025 0.000 2.411 34 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 34 D C -0.078 176.301 176.300 0.132 0.000 1.307 34 D CA -0.321 53.675 54.000 -0.007 0.000 0.930 34 D CB -0.119 40.685 40.800 0.007 0.000 1.395 34 D HN 0.074 nan 8.370 nan 0.000 0.536 35 H N 0.487 119.560 119.070 0.005 0.000 2.557 35 H HA -0.070 4.486 4.556 -0.000 0.000 0.287 35 H C 1.777 177.143 175.328 0.063 0.000 1.043 35 H CA 1.037 57.086 56.048 0.001 0.000 1.226 35 H CB 0.495 30.227 29.762 -0.050 0.000 1.361 35 H HN 0.304 nan 8.280 nan 0.000 0.592 36 S N 0.240 116.071 115.700 0.217 0.000 2.496 36 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 36 S C 0.931 175.724 174.600 0.321 0.000 0.996 36 S CA -0.077 58.272 58.200 0.249 0.000 0.927 36 S CB 0.249 63.536 63.200 0.146 0.000 0.774 36 S HN 0.389 nan 8.310 nan 0.000 0.524 37 E N 0.926 121.293 120.200 0.278 0.000 1.963 37 E HA 0.392 4.742 4.350 -0.000 0.000 0.274 37 E C -1.108 175.734 176.600 0.403 0.000 1.061 37 E CA -0.732 55.833 56.400 0.275 0.000 0.847 37 E CB 0.245 30.093 29.700 0.247 0.000 1.083 37 E HN 0.664 nan 8.360 nan 0.000 0.402 38 Y N 1.412 121.768 120.300 0.093 0.000 2.689 38 Y HA 0.615 5.165 4.550 -0.000 0.000 0.333 38 Y C -1.721 173.972 175.900 -0.346 0.000 1.208 38 Y CA -1.343 56.725 58.100 -0.053 0.000 1.055 38 Y CB 1.364 39.780 38.460 -0.074 0.000 1.304 38 Y HN 0.165 nan 8.280 nan 0.000 0.455 39 K N 1.885 121.816 120.400 -0.782 0.000 2.557 39 K HA 0.644 4.964 4.320 -0.000 0.000 0.261 39 K C -2.387 173.827 176.600 -0.643 0.000 0.932 39 K CA -0.618 55.160 56.287 -0.849 0.000 0.829 39 K CB 2.181 34.096 32.500 -0.974 0.000 1.358 39 K HN 0.850 nan 8.250 nan 0.000 0.430 40 I N 2.872 123.135 120.570 -0.511 0.000 2.447 40 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 40 I C 0.117 175.847 176.117 -0.646 0.000 1.023 40 I CA -0.727 60.223 61.300 -0.584 0.000 1.083 40 I CB 1.999 39.708 38.000 -0.486 0.000 1.245 40 I HN 0.797 nan 8.210 nan 0.000 0.434 41 G N 3.572 111.609 108.800 -1.272 0.000 2.798 41 G HA2 0.312 4.272 3.960 -0.000 0.000 0.286 41 G HA3 0.312 4.272 3.960 -0.000 0.000 0.286 41 G C -0.420 174.168 174.900 -0.520 0.000 1.389 41 G CA -0.468 44.128 45.100 -0.839 0.000 0.894 41 G HN 0.627 nan 8.290 nan 0.000 0.488 42 N N -1.325 117.340 118.700 -0.059 0.000 2.291 42 N HA 0.146 4.886 4.740 -0.000 0.000 0.244 42 N C -0.455 175.178 175.510 0.205 0.000 1.216 42 N CA -0.197 52.913 53.050 0.099 0.000 0.879 42 N CB 1.301 39.871 38.487 0.139 0.000 1.167 42 N HN 0.329 nan 8.380 nan 0.000 0.515 43 S N 0.904 116.797 115.700 0.321 0.000 2.756 43 S HA 0.293 4.763 4.470 -0.000 0.000 0.303 43 S C 0.571 175.288 174.600 0.194 0.000 1.135 43 S CA -0.704 57.643 58.200 0.245 0.000 1.066 43 S CB 0.707 64.036 63.200 0.216 0.000 1.008 43 S HN 0.148 nan 8.310 nan 0.000 0.482 44 L N 4.833 126.100 121.223 0.072 0.000 2.127 44 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 44 L C 1.406 178.232 176.870 -0.074 0.000 1.089 44 L CA 2.171 56.967 54.840 -0.072 0.000 0.757 44 L CB -0.684 41.307 42.059 -0.113 0.000 0.899 44 L HN 0.682 nan 8.230 nan 0.000 0.434 45 D N -0.570 119.878 120.400 0.080 0.000 2.144 45 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 45 D C 2.116 178.450 176.300 0.058 0.000 0.978 45 D CA 1.334 55.428 54.000 0.156 0.000 0.833 45 D CB 0.051 41.026 40.800 0.291 0.000 0.961 45 D HN 0.579 nan 8.370 nan 0.000 0.470 46 E N -0.866 119.382 120.200 0.080 0.000 2.106 46 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 46 E C 1.790 178.372 176.600 -0.031 0.000 0.984 46 E CA 0.460 56.908 56.400 0.081 0.000 0.806 46 E CB -0.113 29.698 29.700 0.184 0.000 0.750 46 E HN 0.274 nan 8.360 nan 0.000 0.458 47 F N 0.655 120.367 119.950 -0.396 0.000 2.163 47 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 47 F C 2.045 177.715 175.800 -0.217 0.000 1.094 47 F CA 1.109 58.787 58.000 -0.536 0.000 1.290 47 F CB -0.011 38.492 39.000 -0.829 0.000 1.017 47 F HN 0.043 nan 8.300 nan 0.000 0.483 48 M N 0.444 119.816 119.600 -0.379 0.000 2.229 48 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 48 M C 2.501 178.512 176.300 -0.482 0.000 1.063 48 M CA 1.384 56.257 55.300 -0.713 0.000 1.114 48 M CB -1.968 29.610 32.600 -1.702 0.000 1.387 48 M HN 0.322 nan 8.290 nan 0.000 0.420 49 A N -0.908 121.772 122.820 -0.233 0.000 1.902 49 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 49 A C 2.059 179.588 177.584 -0.092 0.000 1.181 49 A CA 1.564 53.566 52.037 -0.059 0.000 0.623 49 A CB -1.220 17.807 19.000 0.046 0.000 0.818 49 A HN 0.679 nan 8.150 nan 0.000 0.443 50 W N 0.676 121.780 121.300 -0.327 0.000 2.379 50 W HA -0.147 4.513 4.660 -0.000 0.000 0.307 50 W C 1.906 178.131 176.519 -0.490 0.000 1.200 50 W CA 2.039 59.157 57.345 -0.378 0.000 1.297 50 W CB -0.514 28.688 29.460 -0.431 0.000 1.140 50 W HN 0.086 nan 8.180 nan 0.000 0.507 51 V N 1.742 121.225 119.914 -0.719 0.000 2.282 51 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 51 V C 2.390 178.104 176.094 -0.632 0.000 1.057 51 V CA 2.219 63.981 62.300 -0.895 0.000 1.032 51 V CB -1.129 30.288 31.823 -0.676 0.000 0.645 51 V HN 0.272 nan 8.190 nan 0.000 0.447 52 L N -0.852 120.130 121.223 -0.402 0.000 2.362 52 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 52 L C 2.277 179.016 176.870 -0.217 0.000 1.134 52 L CA 1.446 56.157 54.840 -0.216 0.000 0.807 52 L CB -0.504 41.539 42.059 -0.028 0.000 0.927 52 L HN 0.354 nan 8.230 nan 0.000 0.447 53 K N -0.721 119.489 120.400 -0.317 0.000 2.370 53 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 53 K C 1.893 178.281 176.600 -0.355 0.000 1.070 53 K CA 0.407 56.538 56.287 -0.260 0.000 0.998 53 K CB 0.490 32.889 32.500 -0.168 0.000 0.911 53 K HN 0.144 nan 8.250 nan 0.000 0.533 54 V N -0.231 119.300 119.914 -0.639 0.000 2.759 54 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 54 V C 0.546 176.405 176.094 -0.392 0.000 1.080 54 V CA 0.750 62.672 62.300 -0.629 0.000 1.101 54 V CB -0.972 30.153 31.823 -1.163 0.000 0.698 54 V HN 0.368 nan 8.190 nan 0.000 0.477 55 Q N -0.143 119.434 119.800 -0.372 0.000 2.452 55 Q HA -0.198 4.142 4.340 -0.000 0.000 0.318 55 Q C 0.190 176.038 176.000 -0.254 0.000 1.386 55 Q CA 0.460 56.100 55.803 -0.271 0.000 0.872 55 Q CB -1.645 26.996 28.738 -0.162 0.000 1.151 55 Q HN 1.039 nan 8.270 nan 0.000 0.417 56 A N 0.127 122.764 122.820 -0.303 0.000 2.486 56 A HA 0.730 5.050 4.320 -0.000 0.000 0.277 56 A C -1.189 176.312 177.584 -0.138 0.000 1.282 56 A CA -0.774 51.168 52.037 -0.158 0.000 0.784 56 A CB 1.256 20.240 19.000 -0.026 0.000 1.350 56 A HN 0.159 nan 8.150 nan 0.000 0.454 57 D N 1.314 121.729 120.400 0.025 0.000 2.381 57 D HA 0.538 5.178 4.640 -0.000 0.000 0.235 57 D C -0.725 175.672 176.300 0.162 0.000 1.068 57 D CA 0.232 54.288 54.000 0.093 0.000 0.832 57 D CB 1.134 42.083 40.800 0.247 0.000 1.101 57 D HN 0.401 nan 8.370 nan 0.000 0.515 58 L N 1.868 123.117 121.223 0.042 0.000 2.334 58 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 58 L C -0.746 176.147 176.870 0.038 0.000 1.036 58 L CA -0.994 53.935 54.840 0.147 0.000 0.807 58 L CB 0.878 43.019 42.059 0.137 0.000 1.231 58 L HN 0.250 nan 8.230 nan 0.000 0.438 59 Y N 1.346 121.757 120.300 0.185 0.000 2.338 59 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 59 Y C -0.582 175.337 175.900 0.031 0.000 0.968 59 Y CA -0.376 57.850 58.100 0.210 0.000 1.123 59 Y CB 1.743 40.331 38.460 0.214 0.000 1.165 59 Y HN 0.262 nan 8.280 nan 0.000 0.452 60 F N 1.329 121.399 119.950 0.200 0.000 2.469 60 F HA 0.313 4.840 4.527 -0.000 0.000 0.332 60 F C -0.007 175.881 175.800 0.145 0.000 1.103 60 F CA -0.984 57.069 58.000 0.088 0.000 0.979 60 F CB 1.202 40.171 39.000 -0.052 0.000 1.137 60 F HN 0.465 nan 8.300 nan 0.000 0.463 61 H N 4.143 123.314 119.070 0.168 0.000 2.908 61 H HA 0.260 4.816 4.556 -0.000 0.000 0.269 61 H C -0.296 175.073 175.328 0.068 0.000 1.303 61 H CA -0.037 56.068 56.048 0.095 0.000 1.341 61 H CB -0.108 29.672 29.762 0.030 0.000 1.519 61 H HN 0.515 nan 8.280 nan 0.000 0.505 62 N N 4.034 122.684 118.700 -0.082 0.000 3.829 62 N HA -0.176 4.564 4.740 -0.000 0.000 0.263 62 N C 0.296 175.770 175.510 -0.060 0.000 1.029 62 N CA 0.146 53.134 53.050 -0.103 0.000 0.673 62 N CB -1.377 37.055 38.487 -0.093 0.000 1.294 62 N HN 0.540 nan 8.380 nan 0.000 0.610 63 L N 1.483 122.675 121.223 -0.052 0.000 2.349 63 L HA -0.000 4.340 4.340 -0.000 0.000 0.220 63 L C 2.207 178.811 176.870 -0.444 0.000 1.130 63 L CA 2.333 57.105 54.840 -0.112 0.000 0.791 63 L CB -0.312 41.785 42.059 0.063 0.000 0.918 63 L HN 0.505 nan 8.230 nan 0.000 0.444 64 K N -1.433 118.616 120.400 -0.585 0.000 2.057 64 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 64 K C 2.049 178.139 176.600 -0.851 0.000 1.049 64 K CA 1.836 57.384 56.287 -1.232 0.000 0.931 64 K CB -0.324 31.785 32.500 -0.652 0.000 0.714 64 K HN 0.350 nan 8.250 nan 0.000 0.440 65 F N 0.800 120.475 119.950 -0.458 0.000 2.037 65 F HA -0.042 4.485 4.527 -0.000 0.000 0.291 65 F C 2.172 177.919 175.800 -0.087 0.000 1.137 65 F CA 1.642 59.523 58.000 -0.199 0.000 1.178 65 F CB -0.631 38.313 39.000 -0.093 0.000 0.995 65 F HN 0.072 nan 8.300 nan 0.000 0.472 66 A N 0.275 123.120 122.820 0.041 0.000 1.940 66 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 66 A C 2.403 179.892 177.584 -0.158 0.000 1.176 66 A CA 1.763 53.742 52.037 -0.098 0.000 0.631 66 A CB -1.907 16.661 19.000 -0.720 0.000 0.814 66 A HN 0.566 nan 8.150 nan 0.000 0.446 67 G N -0.636 107.962 108.800 -0.336 0.000 2.450 67 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 67 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 67 G C 1.638 176.565 174.900 0.044 0.000 1.130 67 G CA 1.369 46.380 45.100 -0.148 0.000 0.760 67 G HN 0.830 nan 8.290 nan 0.000 0.557 68 A N 0.157 122.899 122.820 -0.129 0.000 1.969 68 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 68 A C 2.071 179.606 177.584 -0.080 0.000 1.169 68 A CA 1.055 53.074 52.037 -0.031 0.000 0.635 68 A CB -0.392 18.480 19.000 -0.215 0.000 0.810 68 A HN 0.293 nan 8.150 nan 0.000 0.445 69 F N -0.225 119.670 119.950 -0.092 0.000 2.293 69 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 69 F C 2.052 177.883 175.800 0.051 0.000 1.089 69 F CA 0.774 58.751 58.000 -0.039 0.000 1.377 69 F CB -0.290 38.661 39.000 -0.082 0.000 1.051 69 F HN 0.111 nan 8.300 nan 0.000 0.511 70 I N -0.312 120.410 120.570 0.255 0.000 2.163 70 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 70 I C 2.295 178.474 176.117 0.103 0.000 1.081 70 I CA 0.854 62.263 61.300 0.182 0.000 1.353 70 I CB -0.370 37.688 38.000 0.097 0.000 1.054 70 I HN 0.020 nan 8.210 nan 0.000 0.407 71 I N 0.783 121.385 120.570 0.053 0.000 2.163 71 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 71 I C 2.287 178.394 176.117 -0.017 0.000 1.085 71 I CA 1.608 62.868 61.300 -0.067 0.000 1.347 71 I CB -1.513 36.511 38.000 0.040 0.000 1.044 71 I HN 0.381 nan 8.210 nan 0.000 0.408 72 N N -0.007 118.703 118.700 0.016 0.000 2.094 72 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 72 N C 1.787 177.335 175.510 0.062 0.000 1.023 72 N CA 1.696 54.743 53.050 -0.005 0.000 0.857 72 N CB -0.327 38.117 38.487 -0.073 0.000 1.013 72 N HN 0.502 nan 8.380 nan 0.000 0.426 73 W N 1.934 123.212 121.300 -0.036 0.000 2.378 73 W HA -0.021 4.639 4.660 -0.000 0.000 0.313 73 W C 2.190 178.705 176.519 -0.007 0.000 1.197 73 W CA 0.871 58.212 57.345 -0.006 0.000 1.304 73 W CB -0.525 28.945 29.460 0.016 0.000 1.148 73 W HN -0.041 nan 8.180 nan 0.000 0.494 74 L N 0.616 122.006 121.223 0.278 0.000 2.043 74 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 74 L C 2.543 179.465 176.870 0.086 0.000 1.075 74 L CA 1.531 56.426 54.840 0.092 0.000 0.752 74 L CB -0.907 41.007 42.059 -0.241 0.000 0.891 74 L HN -0.005 nan 8.230 nan 0.000 0.432 75 E N 0.303 120.528 120.200 0.041 0.000 2.204 75 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 75 E C 1.809 178.407 176.600 -0.003 0.000 0.989 75 E CA 0.980 57.428 56.400 0.081 0.000 0.824 75 E CB -0.007 29.728 29.700 0.058 0.000 0.756 75 E HN 0.529 nan 8.360 nan 0.000 0.477 76 R N 0.374 120.802 120.500 -0.120 0.000 2.427 76 R HA 0.197 4.537 4.340 -0.000 0.000 0.262 76 R C 0.482 176.604 176.300 -0.297 0.000 0.943 76 R CA -0.037 55.955 56.100 -0.181 0.000 1.081 76 R CB 0.402 30.587 30.300 -0.193 0.000 1.166 76 R HN -0.042 nan 8.270 nan 0.000 0.534 77 N N 0.226 118.740 118.700 -0.310 0.000 2.588 77 N HA 0.087 4.827 4.740 -0.000 0.000 0.298 77 N C 0.039 175.507 175.510 -0.070 0.000 1.718 77 N CA 0.359 53.193 53.050 -0.360 0.000 0.888 77 N CB 1.881 39.727 38.487 -1.068 0.000 1.389 77 N HN 0.342 nan 8.380 nan 0.000 0.491 78 G N 0.506 109.269 108.800 -0.061 0.000 2.143 78 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 78 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 78 G C -0.269 174.483 174.900 -0.247 0.000 0.981 78 G CA 0.015 45.022 45.100 -0.156 0.000 0.665 78 G HN 0.286 nan 8.290 nan 0.000 0.528 79 F N 0.605 120.587 119.950 0.053 0.000 2.507 79 F HA 0.757 5.284 4.527 -0.000 0.000 0.327 79 F C 0.569 176.510 175.800 0.235 0.000 1.068 79 F CA -0.535 57.566 58.000 0.167 0.000 0.965 79 F CB 1.932 41.085 39.000 0.255 0.000 1.192 79 F HN 0.261 nan 8.300 nan 0.000 0.476 80 K N 0.000 120.660 120.400 0.434 0.000 2.512 80 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 80 K C -1.796 174.859 176.600 0.092 0.000 0.966 80 K CA -0.999 55.481 56.287 0.321 0.000 0.851 80 K CB 1.845 34.443 32.500 0.163 0.000 1.395 80 K HN 0.644 nan 8.250 nan 0.000 0.440 81 W N 1.651 122.779 121.300 -0.286 0.000 2.170 81 W HA 0.355 5.015 4.660 -0.000 0.000 0.336 81 W C -0.347 175.975 176.519 -0.329 0.000 1.283 81 W CA 1.140 58.072 57.345 -0.688 0.000 1.224 81 W CB 1.008 30.196 29.460 -0.453 0.000 1.132 81 W HN 0.633 nan 8.180 nan 0.000 0.571 82 S N 3.458 118.440 115.700 -1.196 0.000 2.570 82 S HA 0.487 4.956 4.470 -0.000 0.000 0.286 82 S C -0.197 173.669 174.600 -1.223 0.000 1.143 82 S CA -0.134 57.501 58.200 -0.941 0.000 0.921 82 S CB 0.692 63.650 63.200 -0.403 0.000 1.108 82 S HN 0.985 nan 8.310 nan 0.000 0.456 83 A N 2.764 124.963 122.820 -1.035 0.000 2.275 83 A HA 0.239 4.559 4.320 -0.000 0.000 0.212 83 A C 1.037 178.435 177.584 -0.310 0.000 1.201 83 A CA 0.534 52.189 52.037 -0.637 0.000 0.843 83 A CB -0.169 18.621 19.000 -0.351 0.000 0.873 83 A HN 0.788 nan 8.150 nan 0.000 0.492 84 D N -0.218 120.024 120.400 -0.265 0.000 2.348 84 D HA 0.169 4.809 4.640 -0.000 0.000 0.211 84 D C 1.166 177.406 176.300 -0.100 0.000 0.998 84 D CA 1.105 55.018 54.000 -0.144 0.000 0.873 84 D CB 0.038 40.771 40.800 -0.111 0.000 0.925 84 D HN 0.538 nan 8.370 nan 0.000 0.524 85 G N 1.559 110.282 108.800 -0.128 0.000 2.326 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.286 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.286 85 G C -0.015 174.930 174.900 0.076 0.000 1.096 85 G CA -0.123 44.957 45.100 -0.034 0.000 1.003 85 G HN 0.245 nan 8.290 nan 0.000 0.503 86 L N -0.219 121.014 121.223 0.017 0.000 2.399 86 L HA 0.500 4.840 4.340 -0.000 0.000 0.265 86 L C -1.631 175.290 176.870 0.086 0.000 1.089 86 L CA -2.526 52.349 54.840 0.059 0.000 0.802 86 L CB 0.892 42.944 42.059 -0.010 0.000 1.180 86 L HN -0.058 nan 8.230 nan 0.000 0.454 87 P HA -0.004 nan 4.420 nan 0.000 0.265 87 P C -0.496 176.807 177.300 0.006 0.000 1.187 87 P CA 0.329 63.468 63.100 0.066 0.000 0.766 87 P CB 0.198 31.932 31.700 0.055 0.000 0.820 88 N N -1.187 117.507 118.700 -0.010 0.000 2.721 88 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 88 N C -0.351 175.185 175.510 0.043 0.000 1.072 88 N CA 1.745 54.663 53.050 -0.221 0.000 0.710 88 N CB -1.636 36.576 38.487 -0.459 0.000 0.993 88 N HN 0.613 nan 8.380 nan 0.000 0.547 89 T N -3.331 111.387 114.554 0.273 0.000 2.901 89 T HA 0.728 5.077 4.350 -0.000 0.000 0.293 89 T C -0.705 174.179 174.700 0.306 0.000 1.084 89 T CA -0.951 61.301 62.100 0.252 0.000 1.008 89 T CB 2.148 71.008 68.868 -0.013 0.000 1.170 89 T HN 0.265 nan 8.240 nan 0.000 0.509 90 Y N -0.082 120.258 120.300 0.066 0.000 2.524 90 Y HA 0.828 5.378 4.550 -0.000 0.000 0.347 90 Y C -0.845 174.922 175.900 -0.222 0.000 1.005 90 Y CA -1.251 56.836 58.100 -0.021 0.000 1.025 90 Y CB 1.403 39.880 38.460 0.029 0.000 1.275 90 Y HN 0.762 nan 8.280 nan 0.000 0.460 91 N N 0.889 119.478 118.700 -0.185 0.000 2.404 91 N HA 0.717 5.457 4.740 -0.000 0.000 0.297 91 N C -1.182 174.382 175.510 0.091 0.000 1.163 91 N CA -0.125 52.719 53.050 -0.345 0.000 0.864 91 N CB 2.130 40.452 38.487 -0.276 0.000 1.247 91 N HN 0.999 nan 8.380 nan 0.000 0.510 92 T N -1.199 113.528 114.554 0.287 0.000 2.883 92 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 92 T C -0.430 174.410 174.700 0.233 0.000 1.117 92 T CA -0.732 61.553 62.100 0.310 0.000 1.006 92 T CB 0.685 69.771 68.868 0.363 0.000 1.191 92 T HN 0.325 nan 8.240 nan 0.000 0.508 93 I N 1.907 122.573 120.570 0.160 0.000 2.563 93 I HA 0.425 4.595 4.170 -0.000 0.000 0.276 93 I C -1.028 175.173 176.117 0.139 0.000 1.074 93 I CA -0.592 60.791 61.300 0.137 0.000 1.124 93 I CB 0.783 38.865 38.000 0.137 0.000 1.225 93 I HN 0.516 nan 8.210 nan 0.000 0.482 94 I N 4.396 124.971 120.570 0.010 0.000 2.466 94 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 94 I C 0.576 176.664 176.117 -0.049 0.000 1.026 94 I CA -0.438 60.785 61.300 -0.129 0.000 1.078 94 I CB 2.285 39.970 38.000 -0.525 0.000 1.249 94 I HN 0.507 nan 8.210 nan 0.000 0.429 95 S N 5.589 121.318 115.700 0.049 0.000 2.624 95 S HA 0.346 4.816 4.470 -0.000 0.000 0.263 95 S C 1.152 175.734 174.600 -0.031 0.000 1.287 95 S CA -0.524 57.697 58.200 0.036 0.000 0.990 95 S CB 1.247 64.522 63.200 0.125 0.000 0.950 95 S HN 0.642 nan 8.310 nan 0.000 0.561 96 R N 0.145 120.632 120.500 -0.021 0.000 2.091 96 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 96 R C 1.916 178.194 176.300 -0.037 0.000 1.136 96 R CA 1.835 57.914 56.100 -0.034 0.000 0.959 96 R CB -0.492 29.799 30.300 -0.015 0.000 0.856 96 R HN 0.678 nan 8.270 nan 0.000 0.437 97 M N -0.156 119.441 119.600 -0.005 0.000 2.659 97 M HA 0.108 4.588 4.480 -0.000 0.000 0.243 97 M C 0.646 176.946 176.300 -0.001 0.000 1.111 97 M CA 0.809 56.111 55.300 0.005 0.000 1.070 97 M CB 0.438 33.056 32.600 0.031 0.000 1.525 97 M HN 0.475 nan 8.290 nan 0.000 0.517 98 G N 1.958 110.741 108.800 -0.030 0.000 2.204 98 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.244 98 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.244 98 G C -0.357 174.633 174.900 0.150 0.000 1.062 98 G CA -0.240 44.849 45.100 -0.018 0.000 0.798 98 G HN 0.542 nan 8.290 nan 0.000 0.496 99 Q N -0.801 119.091 119.800 0.153 0.000 2.347 99 Q HA 0.478 4.818 4.340 -0.000 0.000 0.262 99 Q C -0.456 175.683 176.000 0.230 0.000 0.980 99 Q CA -0.808 55.098 55.803 0.172 0.000 0.867 99 Q CB 1.088 29.889 28.738 0.106 0.000 1.242 99 Q HN 0.367 nan 8.270 nan 0.000 0.453 100 W N 2.239 123.465 121.300 -0.124 0.000 2.316 100 W HA 0.220 4.880 4.660 -0.000 0.000 0.311 100 W C 0.070 176.496 176.519 -0.156 0.000 1.217 100 W CA -0.188 57.143 57.345 -0.023 0.000 1.199 100 W CB 0.209 29.670 29.460 0.002 0.000 1.202 100 W HN 0.721 nan 8.180 nan 0.000 0.528 101 Y N 0.739 121.200 120.300 0.268 0.000 2.585 101 Y HA 0.357 4.907 4.550 -0.000 0.000 0.272 101 Y C 0.595 176.633 175.900 0.230 0.000 1.119 101 Y CA -0.323 57.916 58.100 0.231 0.000 1.255 101 Y CB 0.484 39.050 38.460 0.176 0.000 1.284 101 Y HN 0.278 nan 8.280 nan 0.000 0.499 102 M N 0.180 119.972 119.600 0.320 0.000 2.471 102 M HA 0.495 4.975 4.480 -0.000 0.000 0.284 102 M C -2.487 173.872 176.300 0.099 0.000 1.203 102 M CA -0.407 54.958 55.300 0.108 0.000 0.915 102 M CB 2.267 34.896 32.600 0.049 0.000 1.734 102 M HN -0.041 nan 8.290 nan 0.000 0.485 103 I N 2.987 123.559 120.570 0.002 0.000 2.468 103 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 103 I C -1.406 174.700 176.117 -0.019 0.000 1.038 103 I CA -0.576 60.772 61.300 0.079 0.000 1.083 103 I CB 1.785 39.852 38.000 0.110 0.000 1.223 103 I HN 0.547 nan 8.210 nan 0.000 0.443 104 D N 8.256 128.679 120.400 0.039 0.000 2.427 104 D HA 0.412 5.052 4.640 -0.000 0.000 0.226 104 D C -0.483 175.867 176.300 0.084 0.000 1.076 104 D CA -0.262 53.753 54.000 0.026 0.000 0.849 104 D CB 1.001 41.829 40.800 0.048 0.000 1.052 104 D HN 0.335 nan 8.370 nan 0.000 0.515 105 I N 3.520 124.114 120.570 0.040 0.000 2.312 105 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 105 I C 0.295 176.475 176.117 0.105 0.000 1.031 105 I CA -0.716 60.615 61.300 0.052 0.000 1.293 105 I CB 1.227 39.155 38.000 -0.120 0.000 1.403 105 I HN 0.296 nan 8.210 nan 0.000 0.484 106 C N 7.481 126.881 119.300 0.166 0.000 2.281 106 C HA 0.454 4.914 4.460 -0.000 0.000 0.325 106 C C 1.303 176.399 174.990 0.176 0.000 1.282 106 C CA -0.482 58.601 59.018 0.108 0.000 1.640 106 C CB -0.075 27.673 27.740 0.014 0.000 2.288 106 C HN 0.901 nan 8.230 nan 0.000 0.507 107 L N 4.953 126.235 121.223 0.099 0.000 2.253 107 L HA 0.413 4.753 4.340 -0.000 0.000 0.205 107 L C 1.534 178.419 176.870 0.025 0.000 1.078 107 L CA 1.113 56.016 54.840 0.104 0.000 0.805 107 L CB -0.427 41.676 42.059 0.074 0.000 0.963 107 L HN 0.952 nan 8.230 nan 0.000 0.459 108 G N -2.314 106.448 108.800 -0.062 0.000 2.367 108 G HA2 0.220 4.180 3.960 -0.000 0.000 0.272 108 G HA3 0.220 4.180 3.960 -0.000 0.000 0.272 108 G C -2.143 172.631 174.900 -0.212 0.000 1.271 108 G CA -0.682 44.413 45.100 -0.009 0.000 0.893 108 G HN -0.215 nan 8.290 nan 0.000 0.485 109 Y N -0.174 120.120 120.300 -0.009 0.000 2.553 109 Y HA 0.706 5.256 4.550 -0.000 0.000 0.347 109 Y C 0.215 176.111 175.900 -0.006 0.000 1.019 109 Y CA -0.876 57.216 58.100 -0.012 0.000 1.032 109 Y CB 2.592 41.037 38.460 -0.024 0.000 1.284 109 Y HN 0.304 nan 8.280 nan 0.000 0.466 110 K N 2.103 122.587 120.400 0.139 0.000 2.499 110 K HA 0.479 4.799 4.320 -0.000 0.000 0.215 110 K C 0.318 176.972 176.600 0.090 0.000 1.041 110 K CA 0.229 56.566 56.287 0.084 0.000 1.031 110 K CB 0.755 33.281 32.500 0.044 0.000 1.479 110 K HN 0.956 nan 8.250 nan 0.000 0.518 111 G N 2.260 111.113 108.800 0.089 0.000 2.728 111 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.269 111 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.269 111 G C 0.510 175.456 174.900 0.077 0.000 1.334 111 G CA 0.170 45.305 45.100 0.059 0.000 0.974 111 G HN 0.475 nan 8.290 nan 0.000 0.550 112 K N 0.720 121.168 120.400 0.079 0.000 2.358 112 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 112 K C 1.106 177.811 176.600 0.175 0.000 1.030 112 K CA -0.231 56.109 56.287 0.089 0.000 1.097 112 K CB 0.170 32.693 32.500 0.039 0.000 0.862 112 K HN 0.304 nan 8.250 nan 0.000 0.534 113 R N 2.153 122.745 120.500 0.153 0.000 2.267 113 R HA 0.074 4.414 4.340 -0.000 0.000 0.319 113 R C -0.766 175.560 176.300 0.044 0.000 1.067 113 R CA -0.059 56.102 56.100 0.102 0.000 0.936 113 R CB 0.845 31.178 30.300 0.055 0.000 1.006 113 R HN -0.049 nan 8.270 nan 0.000 0.452 114 K N 5.410 125.754 120.400 -0.094 0.000 2.349 114 K HA 0.111 4.431 4.320 -0.000 0.000 0.288 114 K C -0.228 176.210 176.600 -0.271 0.000 1.058 114 K CA -0.402 55.567 56.287 -0.530 0.000 0.953 114 K CB 0.530 32.668 32.500 -0.604 0.000 0.997 114 K HN 0.417 nan 8.250 nan 0.000 0.477 115 I N 7.632 128.015 120.570 -0.312 0.000 2.281 115 I HA 0.145 4.315 4.170 -0.000 0.000 0.293 115 I C 0.068 176.186 176.117 0.000 0.000 1.085 115 I CA -0.167 61.082 61.300 -0.084 0.000 1.257 115 I CB -0.392 37.553 38.000 -0.093 0.000 1.430 115 I HN 0.733 nan 8.210 nan 0.000 0.489 116 H N 2.986 121.956 119.070 -0.166 0.000 2.990 116 H HA 0.592 5.148 4.556 -0.000 0.000 0.336 116 H C -1.424 173.817 175.328 -0.144 0.000 1.306 116 H CA -1.026 54.937 56.048 -0.142 0.000 1.118 116 H CB 1.465 31.145 29.762 -0.136 0.000 1.856 116 H HN 0.194 nan 8.280 nan 0.000 0.538 117 T N 1.584 115.972 114.554 -0.277 0.000 2.879 117 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 117 T C -0.593 173.925 174.700 -0.303 0.000 0.993 117 T CA -0.546 61.330 62.100 -0.374 0.000 0.975 117 T CB 1.364 70.014 68.868 -0.363 0.000 0.981 117 T HN 0.453 nan 8.240 nan 0.000 0.439 118 V N 4.858 124.573 119.914 -0.331 0.000 2.483 118 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 118 V C -0.221 175.642 176.094 -0.385 0.000 1.035 118 V CA -0.869 61.231 62.300 -0.334 0.000 0.896 118 V CB 1.629 33.243 31.823 -0.348 0.000 0.986 118 V HN 0.773 nan 8.190 nan 0.000 0.447 119 I N 4.549 124.877 120.570 -0.403 0.000 2.406 119 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 119 I C -1.013 174.878 176.117 -0.377 0.000 0.999 119 I CA -0.471 60.682 61.300 -0.245 0.000 1.124 119 I CB 1.354 39.347 38.000 -0.011 0.000 1.289 119 I HN 0.520 nan 8.210 nan 0.000 0.441 120 Y N 2.637 122.853 120.300 -0.140 0.000 2.621 120 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 120 Y C -0.068 175.877 175.900 0.074 0.000 1.074 120 Y CA -0.868 57.179 58.100 -0.088 0.000 1.149 120 Y CB 1.241 39.516 38.460 -0.308 0.000 1.302 120 Y HN 0.411 nan 8.280 nan 0.000 0.501 121 D N -0.114 120.487 120.400 0.334 0.000 2.373 121 D HA 0.149 4.789 4.640 -0.000 0.000 0.227 121 D C 0.594 177.070 176.300 0.293 0.000 1.091 121 D CA -0.213 53.934 54.000 0.244 0.000 0.840 121 D CB 1.155 42.016 40.800 0.100 0.000 1.060 121 D HN 0.538 nan 8.370 nan 0.000 0.502 122 S N 3.191 119.117 115.700 0.376 0.000 2.515 122 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 122 S C 1.778 176.496 174.600 0.195 0.000 0.987 122 S CA -0.013 58.422 58.200 0.392 0.000 0.936 122 S CB -0.151 63.330 63.200 0.468 0.000 0.766 122 S HN 0.479 nan 8.310 nan 0.000 0.528 123 L N 1.121 122.299 121.223 -0.075 0.000 2.275 123 L HA 0.150 4.490 4.340 -0.000 0.000 0.215 123 L C 2.034 178.832 176.870 -0.120 0.000 1.119 123 L CA 1.432 56.095 54.840 -0.295 0.000 0.790 123 L CB -0.437 41.345 42.059 -0.461 0.000 0.919 123 L HN 0.072 nan 8.230 nan 0.000 0.443 124 K N -0.261 120.114 120.400 -0.041 0.000 2.167 124 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 124 K C 1.957 178.565 176.600 0.013 0.000 1.052 124 K CA 1.002 57.275 56.287 -0.022 0.000 0.956 124 K CB -0.020 32.498 32.500 0.030 0.000 0.735 124 K HN 0.394 nan 8.250 nan 0.000 0.451 125 K N 0.179 120.609 120.400 0.051 0.000 2.211 125 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 125 K C 0.426 177.045 176.600 0.031 0.000 1.052 125 K CA 0.422 56.724 56.287 0.025 0.000 0.973 125 K CB 0.376 32.882 32.500 0.011 0.000 0.766 125 K HN -0.009 nan 8.250 nan 0.000 0.466 126 L N 2.708 123.973 121.223 0.071 0.000 2.462 126 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 126 L C -2.411 174.473 176.870 0.024 0.000 1.076 126 L CA -1.627 53.295 54.840 0.137 0.000 0.920 126 L CB 1.626 43.807 42.059 0.202 0.000 1.214 126 L HN -0.181 nan 8.230 nan 0.000 0.472 127 P HA 0.167 nan 4.420 nan 0.000 0.231 127 P C -0.972 175.827 177.300 -0.836 0.000 1.756 127 P CA 0.320 63.109 63.100 -0.517 0.000 0.990 127 P CB -0.540 30.861 31.700 -0.498 0.000 1.973 128 F N -0.338 119.660 119.950 0.080 0.000 2.678 128 F HA 0.429 4.956 4.527 -0.000 0.000 0.308 128 F C -2.507 173.373 175.800 0.133 0.000 1.118 128 F CA -2.787 55.261 58.000 0.079 0.000 0.959 128 F CB 0.949 39.995 39.000 0.076 0.000 1.305 128 F HN -0.210 nan 8.300 nan 0.000 0.443 129 P HA 0.116 nan 4.420 nan 0.000 0.269 129 P C 0.826 178.210 177.300 0.141 0.000 1.215 129 P CA -0.167 63.050 63.100 0.195 0.000 0.780 129 P CB 0.815 32.573 31.700 0.097 0.000 0.898 130 V N 2.097 122.055 119.914 0.072 0.000 2.324 130 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 130 V C 2.171 178.212 176.094 -0.089 0.000 1.060 130 V CA 1.799 64.030 62.300 -0.115 0.000 1.042 130 V CB -0.966 30.781 31.823 -0.127 0.000 0.650 130 V HN 0.603 nan 8.190 nan 0.000 0.450 131 K N 0.347 120.727 120.400 -0.034 0.000 2.063 131 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 131 K C 2.178 178.758 176.600 -0.033 0.000 1.048 131 K CA 1.676 57.945 56.287 -0.029 0.000 0.928 131 K CB -0.363 32.130 32.500 -0.011 0.000 0.713 131 K HN 0.473 nan 8.250 nan 0.000 0.442 132 K N 0.924 121.316 120.400 -0.014 0.000 2.057 132 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 132 K C 2.237 178.783 176.600 -0.089 0.000 1.050 132 K CA 0.772 57.044 56.287 -0.025 0.000 0.935 132 K CB -0.047 32.471 32.500 0.029 0.000 0.715 132 K HN -0.003 nan 8.250 nan 0.000 0.439 133 I N 1.032 121.508 120.570 -0.156 0.000 2.127 133 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 133 I C 2.507 178.453 176.117 -0.284 0.000 1.075 133 I CA 1.385 62.429 61.300 -0.426 0.000 1.334 133 I CB -0.569 37.075 38.000 -0.593 0.000 1.040 133 I HN 0.275 nan 8.210 nan 0.000 0.405 134 A N 0.737 123.445 122.820 -0.187 0.000 1.892 134 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 134 A C 2.405 179.986 177.584 -0.005 0.000 1.188 134 A CA 2.293 54.277 52.037 -0.089 0.000 0.631 134 A CB -0.634 18.320 19.000 -0.078 0.000 0.822 134 A HN 0.388 nan 8.150 nan 0.000 0.447 135 K N -0.774 119.621 120.400 -0.009 0.000 2.001 135 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 135 K C 1.413 178.035 176.600 0.037 0.000 1.048 135 K CA 1.721 58.014 56.287 0.009 0.000 0.932 135 K CB -0.216 32.281 32.500 -0.005 0.000 0.715 135 K HN 0.396 nan 8.250 nan 0.000 0.437 136 D N -0.163 120.272 120.400 0.059 0.000 2.178 136 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 136 D C 1.478 177.854 176.300 0.126 0.000 0.974 136 D CA 0.958 54.996 54.000 0.063 0.000 0.841 136 D CB -0.084 40.716 40.800 0.001 0.000 0.953 136 D HN 0.204 nan 8.370 nan 0.000 0.478 137 F N 0.617 120.504 119.950 -0.106 0.000 2.797 137 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 137 F C 0.669 176.438 175.800 -0.051 0.000 1.130 137 F CA -0.098 57.858 58.000 -0.073 0.000 1.387 137 F CB -0.285 38.677 39.000 -0.064 0.000 1.107 137 F HN -0.255 nan 8.300 nan 0.000 0.577 138 K N 1.064 121.537 120.400 0.123 0.000 3.393 138 K HA -0.191 4.129 4.320 -0.000 0.000 0.272 138 K C -0.826 175.807 176.600 0.055 0.000 1.004 138 K CA 0.146 56.467 56.287 0.056 0.000 0.764 138 K CB -1.848 30.668 32.500 0.026 0.000 1.373 138 K HN 0.255 nan 8.250 nan 0.000 0.458 139 L N 0.652 121.903 121.223 0.048 0.000 2.334 139 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 139 L C 0.788 177.654 176.870 -0.007 0.000 1.014 139 L CA -1.000 53.851 54.840 0.019 0.000 0.815 139 L CB 1.834 43.892 42.059 -0.001 0.000 1.268 139 L HN 0.048 nan 8.230 nan 0.000 0.428 140 T N 2.064 116.610 114.554 -0.014 0.000 2.866 140 T HA 0.162 4.512 4.350 -0.000 0.000 0.293 140 T C -0.228 174.453 174.700 -0.032 0.000 1.005 140 T CA 0.110 62.196 62.100 -0.023 0.000 1.162 140 T CB 0.782 69.633 68.868 -0.028 0.000 0.968 140 T HN 0.332 nan 8.240 nan 0.000 0.530 141 V N 6.079 125.980 119.914 -0.021 0.000 2.668 141 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 141 V C -0.548 175.551 176.094 0.008 0.000 1.071 141 V CA -1.071 61.222 62.300 -0.012 0.000 0.894 141 V CB 1.407 33.223 31.823 -0.011 0.000 1.008 141 V HN 0.822 nan 8.190 nan 0.000 0.425 142 L N 6.262 127.499 121.223 0.022 0.000 2.456 142 L HA 0.366 4.706 4.340 -0.000 0.000 0.272 142 L C 0.668 177.618 176.870 0.132 0.000 1.189 142 L CA 0.041 54.901 54.840 0.034 0.000 0.846 142 L CB 0.348 42.367 42.059 -0.067 0.000 1.111 142 L HN 0.574 nan 8.230 nan 0.000 0.475 143 K N 1.912 122.373 120.400 0.102 0.000 2.237 143 K HA 0.548 4.868 4.320 -0.000 0.000 0.270 143 K C 0.441 177.162 176.600 0.201 0.000 1.015 143 K CA 0.237 56.591 56.287 0.112 0.000 0.949 143 K CB 1.049 33.586 32.500 0.061 0.000 0.976 143 K HN 0.832 nan 8.250 nan 0.000 0.472 144 G N 1.681 110.558 108.800 0.129 0.000 2.728 144 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.294 144 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.294 144 G C -1.273 173.572 174.900 -0.091 0.000 1.342 144 G CA -0.716 44.439 45.100 0.092 0.000 0.866 144 G HN 0.637 nan 8.290 nan 0.000 0.534 145 D N -1.286 118.936 120.400 -0.295 0.000 2.652 145 D HA 0.532 5.172 4.640 -0.000 0.000 0.285 145 D C 0.016 175.914 176.300 -0.670 0.000 1.173 145 D CA -0.541 53.094 54.000 -0.609 0.000 0.981 145 D CB 1.654 42.336 40.800 -0.197 0.000 1.440 145 D HN 0.504 nan 8.370 nan 0.000 0.485 146 I N 1.606 121.783 120.570 -0.654 0.000 2.395 146 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 146 I C 0.270 176.102 176.117 -0.475 0.000 1.023 146 I CA -0.554 60.462 61.300 -0.474 0.000 1.350 146 I CB 0.674 38.420 38.000 -0.424 0.000 1.409 146 I HN 0.205 nan 8.210 nan 0.000 0.507 147 D N 6.638 126.873 120.400 -0.275 0.000 2.344 147 D HA -0.045 4.595 4.640 -0.000 0.000 0.253 147 D C 0.294 176.459 176.300 -0.224 0.000 1.255 147 D CA -0.143 53.734 54.000 -0.204 0.000 0.894 147 D CB 0.680 41.399 40.800 -0.136 0.000 1.067 147 D HN 0.423 nan 8.370 nan 0.000 0.492 148 Y N 1.278 121.515 120.300 -0.105 0.000 2.497 148 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 148 Y C 2.186 178.132 175.900 0.077 0.000 1.137 148 Y CA 0.788 58.895 58.100 0.012 0.000 1.285 148 Y CB -0.487 38.008 38.460 0.059 0.000 0.991 148 Y HN 0.627 nan 8.280 nan 0.000 0.556 149 H N -0.116 118.997 119.070 0.071 0.000 2.395 149 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 149 H C 1.241 176.521 175.328 -0.080 0.000 1.070 149 H CA 0.118 56.169 56.048 0.006 0.000 1.356 149 H CB 0.044 29.811 29.762 0.009 0.000 1.401 149 H HN 0.066 nan 8.280 nan 0.000 0.524 150 K N 2.325 122.717 120.400 -0.013 0.000 2.578 150 K HA -0.128 4.192 4.320 -0.000 0.000 0.279 150 K C -0.282 176.165 176.600 -0.255 0.000 0.983 150 K CA 0.137 56.333 56.287 -0.152 0.000 1.078 150 K CB 0.433 32.787 32.500 -0.243 0.000 0.852 150 K HN 0.169 nan 8.250 nan 0.000 0.490 151 E N 4.240 124.304 120.200 -0.226 0.000 2.290 151 E HA 0.059 4.409 4.350 -0.000 0.000 0.277 151 E C -0.576 175.763 176.600 -0.436 0.000 1.035 151 E CA 0.264 56.516 56.400 -0.246 0.000 0.873 151 E CB 0.862 30.477 29.700 -0.141 0.000 1.029 151 E HN 0.413 nan 8.360 nan 0.000 0.419 152 R N 3.875 124.073 120.500 -0.503 0.000 2.467 152 R HA 0.312 4.652 4.340 -0.000 0.000 0.299 152 R C -2.195 173.946 176.300 -0.265 0.000 1.120 152 R CA -1.450 54.217 56.100 -0.722 0.000 0.940 152 R CB 1.721 31.253 30.300 -1.281 0.000 1.161 152 R HN 0.344 nan 8.270 nan 0.000 0.506 153 P HA 0.136 nan 4.420 nan 0.000 0.278 153 P C 0.025 177.390 177.300 0.108 0.000 1.266 153 P CA -0.515 62.600 63.100 0.025 0.000 0.807 153 P CB 0.908 32.630 31.700 0.037 0.000 1.094 154 V N 0.661 120.637 119.914 0.103 0.000 2.617 154 V HA 0.210 4.330 4.120 -0.000 0.000 0.304 154 V C 1.812 177.989 176.094 0.137 0.000 1.040 154 V CA 1.882 64.260 62.300 0.130 0.000 1.149 154 V CB -0.587 31.298 31.823 0.104 0.000 0.914 154 V HN 1.116 nan 8.190 nan 0.000 0.487 155 G N 3.634 112.529 108.800 0.159 0.000 2.176 155 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.253 155 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.253 155 G C 0.090 175.073 174.900 0.137 0.000 0.979 155 G CA 0.220 45.397 45.100 0.129 0.000 0.641 155 G HN 1.221 nan 8.290 nan 0.000 0.530 156 Y N 1.816 122.152 120.300 0.060 0.000 2.987 156 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 156 Y C 0.826 176.762 175.900 0.061 0.000 1.272 156 Y CA 0.810 58.929 58.100 0.032 0.000 1.562 156 Y CB 0.507 38.962 38.460 -0.009 0.000 1.253 156 Y HN 0.314 nan 8.280 nan 0.000 0.604 157 K N 7.596 127.588 120.400 -0.680 0.000 2.258 157 K HA 0.341 4.661 4.320 -0.000 0.000 0.284 157 K C -0.799 175.283 176.600 -0.863 0.000 1.051 157 K CA -0.461 55.492 56.287 -0.556 0.000 0.923 157 K CB 0.285 32.590 32.500 -0.324 0.000 1.046 157 K HN 0.784 nan 8.250 nan 0.000 0.474 158 I N 4.648 124.996 120.570 -0.370 0.000 2.471 158 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 158 I C 1.009 177.078 176.117 -0.079 0.000 1.079 158 I CA -0.158 61.074 61.300 -0.114 0.000 1.398 158 I CB 0.999 39.069 38.000 0.116 0.000 1.403 158 I HN 0.725 nan 8.210 nan 0.000 0.530 159 T N 3.362 117.910 114.554 -0.010 0.000 2.868 159 T HA 0.229 4.579 4.350 -0.000 0.000 0.292 159 T C -1.811 172.918 174.700 0.049 0.000 1.028 159 T CA -1.642 60.460 62.100 0.004 0.000 1.059 159 T CB 1.271 70.165 68.868 0.044 0.000 0.991 159 T HN 0.314 nan 8.240 nan 0.000 0.531 160 P HA -0.073 nan 4.420 nan 0.000 0.218 160 P C 1.155 178.486 177.300 0.052 0.000 1.148 160 P CA 1.011 64.097 63.100 -0.023 0.000 0.822 160 P CB 0.079 31.738 31.700 -0.068 0.000 0.784 161 E N -0.209 120.024 120.200 0.055 0.000 2.047 161 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 161 E C 1.943 178.632 176.600 0.150 0.000 0.987 161 E CA 1.167 57.595 56.400 0.047 0.000 0.799 161 E CB -0.798 28.953 29.700 0.086 0.000 0.752 161 E HN 0.393 nan 8.360 nan 0.000 0.449 162 E N -0.266 120.080 120.200 0.244 0.000 2.085 162 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 162 E C 1.887 178.636 176.600 0.248 0.000 0.994 162 E CA 1.116 57.711 56.400 0.326 0.000 0.801 162 E CB -0.283 29.660 29.700 0.404 0.000 0.743 162 E HN 0.313 nan 8.360 nan 0.000 0.453 163 Y N 1.282 121.620 120.300 0.062 0.000 2.128 163 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 163 Y C 2.336 178.221 175.900 -0.025 0.000 1.154 163 Y CA 1.670 59.770 58.100 0.001 0.000 1.149 163 Y CB -0.284 38.165 38.460 -0.018 0.000 0.976 163 Y HN 0.016 nan 8.280 nan 0.000 0.505 164 A N -0.713 122.205 122.820 0.164 0.000 1.902 164 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 164 A C 2.057 179.576 177.584 -0.108 0.000 1.181 164 A CA 1.750 53.777 52.037 -0.017 0.000 0.623 164 A CB -1.451 17.480 19.000 -0.115 0.000 0.818 164 A HN 0.703 nan 8.150 nan 0.000 0.443 165 Y N -0.317 119.964 120.300 -0.032 0.000 2.242 165 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 165 Y C 2.254 178.085 175.900 -0.115 0.000 1.137 165 Y CA 1.238 59.302 58.100 -0.061 0.000 1.181 165 Y CB -0.184 38.255 38.460 -0.034 0.000 0.989 165 Y HN 0.222 nan 8.280 nan 0.000 0.527 166 I N -0.041 120.533 120.570 0.006 0.000 2.252 166 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 166 I C 2.470 178.465 176.117 -0.203 0.000 1.102 166 I CA 1.369 62.592 61.300 -0.128 0.000 1.385 166 I CB -0.316 37.555 38.000 -0.214 0.000 1.064 166 I HN 0.115 nan 8.210 nan 0.000 0.414 167 K N 1.224 121.454 120.400 -0.284 0.000 2.026 167 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 167 K C 2.009 178.449 176.600 -0.267 0.000 1.048 167 K CA 1.754 57.828 56.287 -0.355 0.000 0.929 167 K CB -0.244 31.990 32.500 -0.444 0.000 0.713 167 K HN 0.324 nan 8.250 nan 0.000 0.439 168 N N 0.332 118.922 118.700 -0.183 0.000 2.104 168 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 168 N C 1.175 176.606 175.510 -0.131 0.000 1.024 168 N CA 1.518 54.485 53.050 -0.139 0.000 0.853 168 N CB -0.032 38.408 38.487 -0.077 0.000 1.008 168 N HN 0.229 nan 8.380 nan 0.000 0.424 169 D N 1.315 121.653 120.400 -0.103 0.000 2.092 169 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 169 D C 2.071 178.275 176.300 -0.160 0.000 0.994 169 D CA 1.431 55.364 54.000 -0.112 0.000 0.828 169 D CB -0.292 40.459 40.800 -0.082 0.000 0.963 169 D HN 0.598 nan 8.370 nan 0.000 0.450 170 I N -0.921 119.545 120.570 -0.174 0.000 2.546 170 I HA -0.152 4.018 4.170 -0.000 0.000 0.255 170 I C 2.328 178.311 176.117 -0.225 0.000 1.163 170 I CA 1.111 62.303 61.300 -0.180 0.000 1.457 170 I CB -0.355 37.550 38.000 -0.159 0.000 1.092 170 I HN -0.099 nan 8.210 nan 0.000 0.434 171 Q N 1.524 121.164 119.800 -0.266 0.000 2.187 171 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 171 Q C 2.298 178.132 176.000 -0.277 0.000 0.957 171 Q CA 1.190 56.785 55.803 -0.346 0.000 0.857 171 Q CB 0.036 28.572 28.738 -0.338 0.000 0.929 171 Q HN 0.637 nan 8.270 nan 0.000 0.453 172 I N 0.571 121.013 120.570 -0.214 0.000 2.179 172 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 172 I C 1.883 177.870 176.117 -0.217 0.000 1.088 172 I CA 0.764 61.949 61.300 -0.191 0.000 1.357 172 I CB -0.183 37.704 38.000 -0.187 0.000 1.051 172 I HN 0.312 nan 8.210 nan 0.000 0.409 173 I N 0.888 121.313 120.570 -0.242 0.000 2.315 173 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 173 I C 2.812 178.842 176.117 -0.146 0.000 1.117 173 I CA 1.479 62.639 61.300 -0.233 0.000 1.404 173 I CB -1.661 36.199 38.000 -0.234 0.000 1.071 173 I HN 0.170 nan 8.210 nan 0.000 0.419 174 A N 0.638 123.359 122.820 -0.165 0.000 1.902 174 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 174 A C 2.259 179.838 177.584 -0.010 0.000 1.181 174 A CA 1.484 53.446 52.037 -0.125 0.000 0.623 174 A CB -0.592 18.216 19.000 -0.321 0.000 0.818 174 A HN 0.458 nan 8.150 nan 0.000 0.443 175 E N -0.295 119.880 120.200 -0.042 0.000 2.077 175 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 175 E C 2.336 178.988 176.600 0.086 0.000 0.989 175 E CA 0.979 57.437 56.400 0.096 0.000 0.800 175 E CB -0.280 29.460 29.700 0.066 0.000 0.746 175 E HN 0.627 nan 8.360 nan 0.000 0.452 176 A N 1.284 124.116 122.820 0.019 0.000 1.855 176 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 176 A C 2.218 179.844 177.584 0.069 0.000 1.191 176 A CA 0.937 53.006 52.037 0.053 0.000 0.613 176 A CB -0.683 18.240 19.000 -0.129 0.000 0.829 176 A HN 0.113 nan 8.150 nan 0.000 0.442 177 L N -0.979 120.263 121.223 0.030 0.000 2.012 177 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 177 L C 2.585 179.575 176.870 0.199 0.000 1.073 177 L CA 1.347 56.220 54.840 0.055 0.000 0.748 177 L CB -0.609 41.498 42.059 0.081 0.000 0.891 177 L HN 0.466 nan 8.230 nan 0.000 0.431 178 L N 0.224 121.577 121.223 0.216 0.000 2.043 178 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 178 L C 2.326 179.301 176.870 0.175 0.000 1.075 178 L CA 1.761 56.739 54.840 0.229 0.000 0.752 178 L CB -0.407 41.750 42.059 0.163 0.000 0.891 178 L HN 0.108 nan 8.230 nan 0.000 0.432 179 I N -1.009 119.639 120.570 0.130 0.000 2.208 179 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 179 I C 2.487 178.656 176.117 0.085 0.000 1.097 179 I CA 0.975 62.340 61.300 0.109 0.000 1.363 179 I CB -0.378 37.693 38.000 0.118 0.000 1.051 179 I HN 0.395 nan 8.210 nan 0.000 0.413 180 Q N 0.256 120.068 119.800 0.021 0.000 2.016 180 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 180 Q C 2.286 178.216 176.000 -0.118 0.000 0.978 180 Q CA 1.829 57.572 55.803 -0.100 0.000 0.833 180 Q CB -0.573 27.999 28.738 -0.277 0.000 0.895 180 Q HN 0.471 nan 8.270 nan 0.000 0.427 181 F N 1.420 121.376 119.950 0.010 0.000 2.161 181 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 181 F C 2.351 178.166 175.800 0.025 0.000 1.089 181 F CA 1.024 59.027 58.000 0.005 0.000 1.282 181 F CB -0.094 38.893 39.000 -0.022 0.000 1.010 181 F HN 0.036 nan 8.300 nan 0.000 0.485 182 K N 0.008 120.529 120.400 0.202 0.000 2.280 182 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 182 K C 1.391 178.057 176.600 0.111 0.000 1.047 182 K CA 1.133 57.499 56.287 0.132 0.000 0.942 182 K CB -0.219 32.341 32.500 0.100 0.000 0.739 182 K HN 0.444 nan 8.250 nan 0.000 0.457 183 Q N -0.910 118.958 119.800 0.113 0.000 2.280 183 Q HA 0.123 4.463 4.340 -0.000 0.000 0.201 183 Q C 0.690 176.758 176.000 0.112 0.000 0.890 183 Q CA 0.328 56.203 55.803 0.119 0.000 0.947 183 Q CB 1.141 29.978 28.738 0.165 0.000 1.081 183 Q HN 0.430 nan 8.270 nan 0.000 0.502 184 G N 1.222 110.086 108.800 0.105 0.000 2.176 184 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 184 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 184 G C 0.163 175.099 174.900 0.059 0.000 0.979 184 G CA -0.260 44.898 45.100 0.097 0.000 0.641 184 G HN 0.331 nan 8.290 nan 0.000 0.530 185 L N 2.181 123.408 121.223 0.007 0.000 2.395 185 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 185 L C 0.425 177.163 176.870 -0.219 0.000 1.223 185 L CA 0.155 54.949 54.840 -0.076 0.000 1.093 185 L CB 0.139 42.144 42.059 -0.091 0.000 1.349 185 L HN 0.314 nan 8.230 nan 0.000 0.427 186 D N -0.254 120.093 120.400 -0.088 0.000 2.643 186 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 186 D C 0.562 176.858 176.300 -0.007 0.000 1.257 186 D CA -0.477 53.509 54.000 -0.024 0.000 0.831 186 D CB 0.261 41.200 40.800 0.232 0.000 1.043 186 D HN 0.065 nan 8.370 nan 0.000 0.488 187 R N -0.274 120.182 120.500 -0.074 0.000 2.549 187 R HA 0.406 4.746 4.340 -0.000 0.000 0.259 187 R C 1.159 177.437 176.300 -0.037 0.000 1.095 187 R CA -0.736 55.340 56.100 -0.040 0.000 1.148 187 R CB 0.463 30.738 30.300 -0.040 0.000 1.181 187 R HN 0.106 nan 8.270 nan 0.000 0.571 188 M N 0.246 119.847 119.600 0.001 0.000 2.254 188 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 188 M C 0.348 176.715 176.300 0.112 0.000 1.066 188 M CA 1.388 56.728 55.300 0.067 0.000 1.123 188 M CB 0.258 32.954 32.600 0.160 0.000 1.388 188 M HN 0.745 nan 8.290 nan 0.000 0.425 189 T N -4.581 110.012 114.554 0.065 0.000 2.916 189 T HA 0.676 5.026 4.350 -0.000 0.000 0.292 189 T C 0.681 175.373 174.700 -0.013 0.000 1.055 189 T CA -0.523 61.609 62.100 0.053 0.000 1.009 189 T CB 1.651 70.568 68.868 0.081 0.000 1.118 189 T HN 0.078 nan 8.240 nan 0.000 0.497 190 A N 1.463 124.267 122.820 -0.026 0.000 1.908 190 A HA 0.156 4.476 4.320 -0.000 0.000 0.218 190 A C 2.378 179.922 177.584 -0.066 0.000 1.181 190 A CA 2.167 54.175 52.037 -0.048 0.000 0.627 190 A CB -1.705 17.266 19.000 -0.049 0.000 0.818 190 A HN 1.230 nan 8.150 nan 0.000 0.445 191 G N -0.735 108.020 108.800 -0.075 0.000 2.440 191 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 191 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 191 G C 1.795 176.625 174.900 -0.118 0.000 1.154 191 G CA 1.377 46.409 45.100 -0.113 0.000 0.767 191 G HN 0.516 nan 8.290 nan 0.000 0.552 192 S N 0.569 116.215 115.700 -0.090 0.000 2.428 192 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 192 S C 1.903 176.454 174.600 -0.080 0.000 1.014 192 S CA 1.041 59.185 58.200 -0.093 0.000 0.957 192 S CB -0.145 63.017 63.200 -0.064 0.000 0.784 192 S HN 0.322 nan 8.310 nan 0.000 0.499 193 D N 1.445 121.802 120.400 -0.071 0.000 2.117 193 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 193 D C 2.095 178.368 176.300 -0.045 0.000 0.982 193 D CA 0.851 54.811 54.000 -0.066 0.000 0.828 193 D CB -0.278 40.469 40.800 -0.090 0.000 0.967 193 D HN 0.232 nan 8.370 nan 0.000 0.464 194 S N 0.560 116.227 115.700 -0.055 0.000 2.368 194 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 194 S C 1.866 176.476 174.600 0.016 0.000 1.030 194 S CA 0.363 58.563 58.200 -0.001 0.000 0.999 194 S CB -0.202 62.990 63.200 -0.014 0.000 0.844 194 S HN 0.152 nan 8.310 nan 0.000 0.459 195 L N 2.115 123.290 121.223 -0.080 0.000 2.012 195 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 195 L C 2.186 179.022 176.870 -0.056 0.000 1.073 195 L CA 1.908 56.677 54.840 -0.118 0.000 0.748 195 L CB -0.548 41.372 42.059 -0.231 0.000 0.891 195 L HN 0.158 nan 8.230 nan 0.000 0.431 196 K N -1.045 119.326 120.400 -0.050 0.000 2.057 196 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 196 K C 1.971 178.619 176.600 0.080 0.000 1.049 196 K CA 1.383 57.657 56.287 -0.023 0.000 0.931 196 K CB -0.590 31.902 32.500 -0.013 0.000 0.714 196 K HN 0.500 nan 8.250 nan 0.000 0.440 197 G N 0.431 109.333 108.800 0.170 0.000 2.422 197 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 197 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 197 G C 1.291 176.498 174.900 0.512 0.000 1.146 197 G CA 0.567 45.889 45.100 0.369 0.000 0.769 197 G HN 0.381 nan 8.290 nan 0.000 0.547 198 F N 1.686 121.744 119.950 0.181 0.000 2.134 198 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 198 F C 2.575 178.438 175.800 0.104 0.000 1.097 198 F CA 1.480 59.469 58.000 -0.018 0.000 1.264 198 F CB -0.129 38.668 39.000 -0.337 0.000 1.001 198 F HN 0.061 nan 8.300 nan 0.000 0.479 199 K N -0.158 120.185 120.400 -0.094 0.000 2.148 199 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 199 K C 1.623 178.175 176.600 -0.079 0.000 1.050 199 K CA 1.372 57.547 56.287 -0.186 0.000 0.942 199 K CB -0.316 32.051 32.500 -0.221 0.000 0.724 199 K HN 0.204 nan 8.250 nan 0.000 0.446 200 D N 0.916 121.334 120.400 0.029 0.000 2.218 200 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 200 D C 1.691 178.032 176.300 0.069 0.000 0.976 200 D CA 0.900 54.941 54.000 0.069 0.000 0.853 200 D CB 0.080 40.964 40.800 0.140 0.000 0.939 200 D HN 0.236 nan 8.370 nan 0.000 0.481 201 I N 0.302 120.924 120.570 0.086 0.000 2.927 201 I HA -0.016 4.154 4.170 -0.000 0.000 0.268 201 I C 1.844 177.945 176.117 -0.028 0.000 1.153 201 I CA 0.340 61.691 61.300 0.085 0.000 1.459 201 I CB 0.299 38.454 38.000 0.258 0.000 1.149 201 I HN -0.132 nan 8.210 nan 0.000 0.443 202 I N -0.544 119.920 120.570 -0.176 0.000 3.883 202 I HA 0.240 4.410 4.170 -0.000 0.000 0.326 202 I C 0.285 176.326 176.117 -0.127 0.000 1.283 202 I CA 0.406 61.586 61.300 -0.200 0.000 1.161 202 I CB -0.443 37.323 38.000 -0.390 0.000 1.012 202 I HN 0.322 nan 8.210 nan 0.000 0.421 203 T N -2.772 111.727 114.554 -0.090 0.000 0.541 203 T HA -0.199 4.151 4.350 -0.000 0.000 0.774 203 T C 0.471 175.166 174.700 -0.009 0.000 0.992 203 T CA 0.413 62.488 62.100 -0.041 0.000 4.077 203 T CB -1.593 67.258 68.868 -0.030 0.000 2.303 203 T HN 0.360 nan 8.240 nan 0.000 0.398 204 T N 1.669 116.225 114.554 0.004 0.000 2.915 204 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 204 T C 1.967 176.727 174.700 0.101 0.000 1.071 204 T CA 1.596 63.724 62.100 0.047 0.000 1.132 204 T CB -0.237 68.635 68.868 0.008 0.000 0.878 204 T HN 0.777 nan 8.240 nan 0.000 0.479 205 K N 1.329 121.758 120.400 0.048 0.000 2.002 205 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 205 K C 2.351 178.969 176.600 0.029 0.000 1.048 205 K CA 1.444 57.753 56.287 0.036 0.000 0.930 205 K CB -0.100 32.404 32.500 0.007 0.000 0.714 205 K HN 0.170 nan 8.250 nan 0.000 0.438 206 K N -0.341 120.060 120.400 0.002 0.000 2.147 206 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 206 K C 1.964 178.535 176.600 -0.048 0.000 1.049 206 K CA 1.134 57.385 56.287 -0.060 0.000 0.936 206 K CB -0.188 32.250 32.500 -0.104 0.000 0.722 206 K HN 0.133 nan 8.250 nan 0.000 0.446 207 F N 1.779 121.698 119.950 -0.052 0.000 2.075 207 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 207 F C 1.788 177.644 175.800 0.093 0.000 1.113 207 F CA 1.664 59.716 58.000 0.087 0.000 1.218 207 F CB 0.068 39.151 39.000 0.138 0.000 0.984 207 F HN -0.095 nan 8.300 nan 0.000 0.472 208 K N -0.007 120.547 120.400 0.257 0.000 2.209 208 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 208 K C 2.081 178.688 176.600 0.012 0.000 1.048 208 K CA 1.367 57.750 56.287 0.159 0.000 0.940 208 K CB -0.152 32.441 32.500 0.155 0.000 0.729 208 K HN 0.262 nan 8.250 nan 0.000 0.451 209 K N 1.086 121.453 120.400 -0.054 0.000 2.044 209 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 209 K C 1.946 178.427 176.600 -0.198 0.000 1.049 209 K CA 1.189 57.417 56.287 -0.099 0.000 0.945 209 K CB 0.257 32.697 32.500 -0.101 0.000 0.724 209 K HN 0.093 nan 8.250 nan 0.000 0.440 210 V N -1.741 117.929 119.914 -0.407 0.000 3.052 210 V HA 0.161 4.281 4.120 -0.000 0.000 0.254 210 V C 0.544 176.107 176.094 -0.885 0.000 1.100 210 V CA 0.495 62.394 62.300 -0.669 0.000 1.112 210 V CB -0.357 30.817 31.823 -1.083 0.000 0.738 210 V HN 0.099 nan 8.190 nan 0.000 0.469 211 F N 3.593 123.245 119.950 -0.497 0.000 2.471 211 F HA 0.548 5.075 4.527 -0.000 0.000 0.318 211 F C -2.143 173.506 175.800 -0.252 0.000 1.308 211 F CA -2.329 55.256 58.000 -0.691 0.000 1.162 211 F CB 0.871 39.319 39.000 -0.921 0.000 1.383 211 F HN 0.089 nan 8.300 nan 0.000 0.552 212 P HA 0.052 nan 4.420 nan 0.000 0.271 212 P C -0.162 177.299 177.300 0.268 0.000 1.233 212 P CA -0.098 63.098 63.100 0.160 0.000 0.789 212 P CB 0.974 32.757 31.700 0.137 0.000 0.951 213 T N 1.821 116.497 114.554 0.204 0.000 2.794 213 T HA 0.345 4.695 4.350 -0.000 0.000 0.296 213 T C 0.441 175.236 174.700 0.159 0.000 0.949 213 T CA -0.239 61.974 62.100 0.188 0.000 1.101 213 T CB -0.057 68.892 68.868 0.136 0.000 0.905 213 T HN 0.171 nan 8.240 nan 0.000 0.516 214 L N 2.430 123.742 121.223 0.148 0.000 2.399 214 L HA 0.458 4.798 4.340 -0.000 0.000 0.265 214 L C 1.107 178.008 176.870 0.051 0.000 1.089 214 L CA -1.072 53.830 54.840 0.102 0.000 0.802 214 L CB 0.949 43.061 42.059 0.089 0.000 1.180 214 L HN 0.691 nan 8.230 nan 0.000 0.454 215 S N 0.606 116.324 115.700 0.030 0.000 2.562 215 S HA 0.141 4.611 4.470 -0.000 0.000 0.281 215 S C 1.081 175.669 174.600 -0.020 0.000 1.333 215 S CA -0.620 57.584 58.200 0.006 0.000 1.052 215 S CB 0.612 63.811 63.200 -0.001 0.000 0.884 215 S HN 0.562 nan 8.310 nan 0.000 0.506 216 L N 2.825 124.032 121.223 -0.027 0.000 2.187 216 L HA -0.048 4.292 4.340 -0.000 0.000 0.213 216 L C 2.701 179.519 176.870 -0.087 0.000 1.100 216 L CA 1.434 56.243 54.840 -0.052 0.000 0.765 216 L CB -1.083 40.950 42.059 -0.042 0.000 0.904 216 L HN 0.972 nan 8.230 nan 0.000 0.437 217 G N -0.510 108.246 108.800 -0.074 0.000 2.484 217 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 217 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 217 G C 1.511 176.328 174.900 -0.138 0.000 1.130 217 G CA 0.234 45.275 45.100 -0.099 0.000 0.784 217 G HN 0.213 nan 8.290 nan 0.000 0.543 218 L N 0.228 121.388 121.223 -0.105 0.000 2.253 218 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 218 L C 2.097 178.880 176.870 -0.146 0.000 1.078 218 L CA 1.483 56.260 54.840 -0.105 0.000 0.805 218 L CB -0.094 41.943 42.059 -0.036 0.000 0.963 218 L HN 0.215 nan 8.230 nan 0.000 0.459 219 D N -0.287 120.035 120.400 -0.130 0.000 2.219 219 D HA -0.264 4.376 4.640 -0.000 0.000 0.205 219 D C 1.955 178.099 176.300 -0.260 0.000 0.970 219 D CA 0.895 54.806 54.000 -0.149 0.000 0.851 219 D CB 0.223 40.962 40.800 -0.102 0.000 0.943 219 D HN 0.386 nan 8.370 nan 0.000 0.488 220 K N 0.525 120.730 120.400 -0.325 0.000 2.097 220 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 220 K C 1.939 177.951 176.600 -0.981 0.000 1.050 220 K CA 0.940 56.923 56.287 -0.507 0.000 0.938 220 K CB 0.153 32.408 32.500 -0.408 0.000 0.718 220 K HN 0.154 nan 8.250 nan 0.000 0.442 221 E N 0.127 119.802 120.200 -0.874 0.000 2.072 221 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 221 E C 2.002 178.129 176.600 -0.789 0.000 0.982 221 E CA 1.038 56.717 56.400 -1.203 0.000 0.803 221 E CB 0.105 29.317 29.700 -0.812 0.000 0.755 221 E HN 0.071 nan 8.360 nan 0.000 0.453 222 V N 1.424 121.117 119.914 -0.367 0.000 2.407 222 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 222 V C 2.387 178.405 176.094 -0.127 0.000 1.055 222 V CA 1.752 63.984 62.300 -0.112 0.000 1.049 222 V CB -0.482 31.326 31.823 -0.025 0.000 0.662 222 V HN 0.175 nan 8.190 nan 0.000 0.455 223 R N -1.132 119.220 120.500 -0.247 0.000 2.152 223 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 223 R C 2.274 178.573 176.300 -0.002 0.000 1.117 223 R CA 1.496 57.513 56.100 -0.138 0.000 0.981 223 R CB -0.338 29.834 30.300 -0.212 0.000 0.870 223 R HN 0.638 nan 8.270 nan 0.000 0.451 224 Y N -0.979 119.202 120.300 -0.198 0.000 2.315 224 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 224 Y C 2.040 177.937 175.900 -0.006 0.000 1.154 224 Y CA 0.249 58.234 58.100 -0.192 0.000 1.229 224 Y CB 0.072 38.178 38.460 -0.591 0.000 0.980 224 Y HN 0.230 nan 8.280 nan 0.000 0.540 225 A N -1.412 121.517 122.820 0.182 0.000 2.308 225 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 225 A C -0.161 177.459 177.584 0.060 0.000 1.216 225 A CA -0.254 51.862 52.037 0.131 0.000 0.864 225 A CB -0.643 18.426 19.000 0.115 0.000 0.902 225 A HN 0.407 nan 8.150 nan 0.000 0.499 226 Y N 1.071 121.365 120.300 -0.010 0.000 2.299 226 Y HA 0.578 5.128 4.550 -0.000 0.000 0.326 226 Y C 0.360 176.268 175.900 0.013 0.000 1.164 226 Y CA -0.261 57.830 58.100 -0.015 0.000 1.234 226 Y CB 0.484 38.937 38.460 -0.012 0.000 1.219 226 Y HN 0.270 nan 8.280 nan 0.000 0.497 227 R N 2.671 122.762 120.500 -0.682 0.000 2.716 227 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 227 R C -0.343 175.651 176.300 -0.510 0.000 1.028 227 R CA -0.612 55.264 56.100 -0.374 0.000 0.883 227 R CB 1.360 31.570 30.300 -0.150 0.000 1.250 227 R HN 0.869 nan 8.270 nan 0.000 0.465 228 G N -0.113 108.595 108.800 -0.154 0.000 2.666 228 G HA2 0.461 4.421 3.960 -0.000 0.000 0.207 228 G HA3 0.461 4.421 3.960 -0.000 0.000 0.207 228 G C -0.050 174.907 174.900 0.094 0.000 1.481 228 G CA -0.208 44.886 45.100 -0.009 0.000 1.071 228 G HN 0.538 nan 8.290 nan 0.000 0.572 229 G N -1.529 107.383 108.800 0.187 0.000 2.599 229 G HA2 0.404 4.364 3.960 -0.000 0.000 0.264 229 G HA3 0.404 4.364 3.960 -0.000 0.000 0.264 229 G C -1.175 173.882 174.900 0.262 0.000 1.200 229 G CA -0.523 44.710 45.100 0.221 0.000 0.896 229 G HN 0.345 nan 8.290 nan 0.000 0.536 230 F N 1.201 121.207 119.950 0.093 0.000 2.350 230 F HA 0.508 5.035 4.527 -0.000 0.000 0.365 230 F C 0.089 175.930 175.800 0.069 0.000 1.122 230 F CA -0.688 57.366 58.000 0.089 0.000 1.139 230 F CB 1.042 40.021 39.000 -0.035 0.000 1.220 230 F HN 0.220 nan 8.300 nan 0.000 0.499 231 T N 6.119 120.487 114.554 -0.309 0.000 2.833 231 T HA 0.304 4.654 4.350 -0.000 0.000 0.297 231 T C -1.712 172.787 174.700 -0.334 0.000 1.015 231 T CA -0.384 61.526 62.100 -0.316 0.000 0.963 231 T CB 0.466 69.309 68.868 -0.041 0.000 0.955 231 T HN 0.642 nan 8.240 nan 0.000 0.449 232 W N 5.024 125.851 121.300 -0.788 0.000 3.129 232 W HA 0.677 5.337 4.660 -0.000 0.000 0.333 232 W C -2.558 173.813 176.519 -0.247 0.000 1.141 232 W CA -1.187 55.851 57.345 -0.511 0.000 1.224 232 W CB 1.138 30.058 29.460 -0.900 0.000 1.393 232 W HN 0.502 nan 8.180 nan 0.000 0.499 233 L N 6.584 127.388 121.223 -0.698 0.000 2.313 233 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 233 L C -0.394 175.724 176.870 -1.253 0.000 1.013 233 L CA -0.514 53.934 54.840 -0.654 0.000 0.816 233 L CB 1.086 43.058 42.059 -0.145 0.000 1.236 233 L HN 0.530 nan 8.230 nan 0.000 0.419 234 N N 3.400 121.356 118.700 -1.241 0.000 2.438 234 N HA -0.036 4.704 4.740 -0.000 0.000 0.267 234 N C 0.594 175.947 175.510 -0.262 0.000 1.222 234 N CA 0.321 52.869 53.050 -0.837 0.000 0.930 234 N CB 0.531 38.816 38.487 -0.337 0.000 1.083 234 N HN 0.642 nan 8.380 nan 0.000 0.476 235 D N 2.747 123.067 120.400 -0.133 0.000 2.190 235 D HA -0.222 4.418 4.640 -0.000 0.000 0.200 235 D C 1.459 177.725 176.300 -0.057 0.000 0.992 235 D CA 0.861 54.837 54.000 -0.040 0.000 0.854 235 D CB 0.131 40.953 40.800 0.037 0.000 0.936 235 D HN 0.647 nan 8.370 nan 0.000 0.462 236 R N -0.164 120.277 120.500 -0.098 0.000 2.261 236 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 236 R C 1.024 177.044 176.300 -0.466 0.000 1.141 236 R CA 0.987 56.920 56.100 -0.278 0.000 1.001 236 R CB -0.147 29.933 30.300 -0.367 0.000 0.866 236 R HN 0.179 nan 8.270 nan 0.000 0.468 237 F N -0.194 119.689 119.950 -0.112 0.000 2.706 237 F HA 0.281 4.808 4.527 -0.000 0.000 0.313 237 F C 0.317 176.081 175.800 -0.060 0.000 1.096 237 F CA -0.579 57.364 58.000 -0.094 0.000 1.219 237 F CB 0.485 39.383 39.000 -0.170 0.000 1.051 237 F HN -0.224 nan 8.300 nan 0.000 0.568 238 K N 2.094 122.534 120.400 0.068 0.000 2.472 238 K HA -0.047 4.273 4.320 -0.000 0.000 0.280 238 K C 0.392 177.023 176.600 0.052 0.000 1.028 238 K CA 0.552 56.867 56.287 0.047 0.000 1.045 238 K CB -0.001 32.503 32.500 0.008 0.000 0.902 238 K HN 0.301 nan 8.250 nan 0.000 0.478 239 E N 1.761 121.997 120.200 0.061 0.000 2.440 239 E HA -0.273 4.077 4.350 -0.000 0.000 0.246 239 E C -1.142 175.499 176.600 0.069 0.000 1.165 239 E CA 0.861 57.284 56.400 0.038 0.000 0.726 239 E CB -0.751 28.946 29.700 -0.005 0.000 1.271 239 E HN 0.522 nan 8.360 nan 0.000 0.397 240 K N 0.738 121.211 120.400 0.123 0.000 2.378 240 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 240 K C -0.351 176.367 176.600 0.196 0.000 0.931 240 K CA -0.678 55.692 56.287 0.137 0.000 0.794 240 K CB 2.121 34.693 32.500 0.120 0.000 1.181 240 K HN 0.100 nan 8.250 nan 0.000 0.425 241 E N 4.661 124.975 120.200 0.190 0.000 2.338 241 E HA 0.232 4.582 4.350 -0.000 0.000 0.272 241 E C -0.568 176.172 176.600 0.233 0.000 1.029 241 E CA -0.414 56.131 56.400 0.243 0.000 0.872 241 E CB 0.594 30.442 29.700 0.248 0.000 1.015 241 E HN 0.538 nan 8.360 nan 0.000 0.417 242 I N 0.610 121.340 120.570 0.266 0.000 3.042 242 I HA 0.699 4.869 4.170 -0.000 0.000 0.310 242 I C 0.415 176.683 176.117 0.251 0.000 1.117 242 I CA -1.080 60.380 61.300 0.266 0.000 1.003 242 I CB 1.770 39.969 38.000 0.333 0.000 1.228 242 I HN 0.586 nan 8.210 nan 0.000 0.443 243 G N 1.734 110.670 108.800 0.227 0.000 2.928 243 G HA2 0.257 4.217 3.960 -0.000 0.000 0.163 243 G HA3 0.257 4.217 3.960 -0.000 0.000 0.163 243 G C -0.311 174.750 174.900 0.269 0.000 1.573 243 G CA -0.590 44.626 45.100 0.195 0.000 1.084 243 G HN 0.787 nan 8.290 nan 0.000 0.569 244 E N 0.042 120.324 120.200 0.136 0.000 2.452 244 E HA 0.407 4.757 4.350 -0.000 0.000 0.261 244 E C 0.207 176.688 176.600 -0.198 0.000 0.987 244 E CA 0.485 56.885 56.400 -0.000 0.000 0.926 244 E CB 0.762 30.467 29.700 0.008 0.000 0.934 244 E HN 0.534 nan 8.360 nan 0.000 0.452 245 G N 1.788 110.044 108.800 -0.906 0.000 2.687 245 G HA2 0.614 4.574 3.960 -0.000 0.000 0.291 245 G HA3 0.614 4.574 3.960 -0.000 0.000 0.291 245 G C -1.038 173.103 174.900 -1.265 0.000 1.420 245 G CA -0.830 43.613 45.100 -1.095 0.000 0.796 245 G HN 0.449 nan 8.290 nan 0.000 0.485 246 M N -0.922 118.301 119.600 -0.629 0.000 2.575 246 M HA 0.819 5.299 4.480 -0.000 0.000 0.284 246 M C -1.824 174.401 176.300 -0.125 0.000 1.253 246 M CA -1.035 54.062 55.300 -0.340 0.000 0.861 246 M CB 2.205 34.623 32.600 -0.303 0.000 1.733 246 M HN 0.333 nan 8.290 nan 0.000 0.462 247 V N 2.158 122.004 119.914 -0.115 0.000 2.540 247 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 247 V C -1.400 174.691 176.094 -0.006 0.000 1.035 247 V CA -0.320 61.958 62.300 -0.037 0.000 0.873 247 V CB 1.888 33.606 31.823 -0.176 0.000 0.992 247 V HN 0.744 nan 8.190 nan 0.000 0.428 248 F N 2.120 122.218 119.950 0.246 0.000 2.482 248 F HA 0.571 5.098 4.527 -0.000 0.000 0.331 248 F C 0.299 176.400 175.800 0.503 0.000 1.115 248 F CA -0.503 57.708 58.000 0.351 0.000 0.955 248 F CB 1.694 40.856 39.000 0.270 0.000 1.136 248 F HN 0.387 nan 8.300 nan 0.000 0.452 249 D N 2.021 122.774 120.400 0.589 0.000 2.498 249 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 249 D C -0.850 175.559 176.300 0.181 0.000 1.070 249 D CA -0.269 53.954 54.000 0.371 0.000 0.842 249 D CB 3.117 44.050 40.800 0.220 0.000 1.361 249 D HN 0.121 nan 8.370 nan 0.000 0.484 250 V N 3.021 122.821 119.914 -0.191 0.000 2.614 250 V HA 0.037 4.157 4.120 -0.000 0.000 0.291 250 V C 0.654 176.634 176.094 -0.190 0.000 1.049 250 V CA -0.523 61.492 62.300 -0.476 0.000 1.038 250 V CB 0.622 31.969 31.823 -0.793 0.000 0.980 250 V HN 0.384 nan 8.190 nan 0.000 0.481 251 N N 3.325 121.952 118.700 -0.122 0.000 2.402 251 N HA 0.087 4.827 4.740 -0.000 0.000 0.259 251 N C 0.323 175.789 175.510 -0.073 0.000 1.167 251 N CA 0.207 53.227 53.050 -0.049 0.000 0.949 251 N CB 0.735 39.218 38.487 -0.006 0.000 1.212 251 N HN 0.808 nan 8.380 nan 0.000 0.493 252 S N 0.821 116.486 115.700 -0.059 0.000 3.625 252 S HA -0.175 4.295 4.470 -0.000 0.000 0.426 252 S C 1.225 175.764 174.600 -0.102 0.000 0.884 252 S CA 0.044 58.218 58.200 -0.044 0.000 1.322 252 S CB -1.216 61.977 63.200 -0.011 0.000 0.905 252 S HN 0.623 nan 8.310 nan 0.000 0.586 253 L N 1.796 122.899 121.223 -0.199 0.000 1.976 253 L HA -0.211 4.129 4.340 -0.000 0.000 0.223 253 L C 1.861 178.527 176.870 -0.340 0.000 1.081 253 L CA 2.365 56.993 54.840 -0.354 0.000 0.784 253 L CB -0.571 41.156 42.059 -0.553 0.000 0.896 253 L HN 0.685 nan 8.230 nan 0.000 0.438 254 Y N -0.618 119.589 120.300 -0.155 0.000 2.145 254 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 254 Y C -0.221 175.614 175.900 -0.109 0.000 1.145 254 Y CA 1.466 59.436 58.100 -0.217 0.000 1.148 254 Y CB -1.739 36.445 38.460 -0.460 0.000 0.981 254 Y HN 0.318 nan 8.280 nan 0.000 0.507 255 P HA -0.160 nan 4.420 nan 0.000 0.218 255 P C 1.230 178.588 177.300 0.096 0.000 1.149 255 P CA 1.982 65.144 63.100 0.102 0.000 0.817 255 P CB -0.071 31.697 31.700 0.115 0.000 0.785 256 A N -0.376 122.465 122.820 0.035 0.000 1.902 256 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 256 A C 2.176 179.790 177.584 0.051 0.000 1.181 256 A CA 1.421 53.477 52.037 0.033 0.000 0.623 256 A CB -1.097 17.878 19.000 -0.043 0.000 0.818 256 A HN 0.094 nan 8.150 nan 0.000 0.443 257 Q N -0.482 119.327 119.800 0.016 0.000 2.079 257 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 257 Q C 2.086 178.095 176.000 0.015 0.000 0.974 257 Q CA 1.649 57.455 55.803 0.005 0.000 0.840 257 Q CB -0.599 28.190 28.738 0.085 0.000 0.898 257 Q HN 0.772 nan 8.270 nan 0.000 0.430 258 M N -0.886 118.727 119.600 0.022 0.000 2.279 258 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 258 M C 1.833 178.264 176.300 0.217 0.000 1.062 258 M CA 1.215 56.505 55.300 -0.017 0.000 1.099 258 M CB -0.291 32.049 32.600 -0.433 0.000 1.394 258 M HN 0.123 nan 8.290 nan 0.000 0.426 259 Y N 0.037 120.395 120.300 0.096 0.000 2.337 259 Y HA -0.156 4.394 4.550 -0.000 0.000 0.293 259 Y C 2.334 178.286 175.900 0.087 0.000 1.123 259 Y CA 1.569 59.753 58.100 0.140 0.000 1.201 259 Y CB 0.340 38.868 38.460 0.113 0.000 1.011 259 Y HN 0.284 nan 8.280 nan 0.000 0.545 260 S N -1.769 113.997 115.700 0.109 0.000 2.679 260 S HA 0.343 4.813 4.470 -0.000 0.000 0.258 260 S C 0.258 174.769 174.600 -0.149 0.000 1.068 260 S CA -0.663 57.532 58.200 -0.008 0.000 1.115 260 S CB 0.206 63.456 63.200 0.082 0.000 1.078 260 S HN -0.044 nan 8.310 nan 0.000 0.603 261 R N 1.326 121.669 120.500 -0.263 0.000 2.615 261 R HA 0.395 4.735 4.340 -0.000 0.000 0.270 261 R C -0.435 175.681 176.300 -0.306 0.000 1.081 261 R CA -0.896 54.848 56.100 -0.593 0.000 1.154 261 R CB 0.168 29.763 30.300 -1.175 0.000 1.063 261 R HN 0.334 nan 8.270 nan 0.000 0.519 262 L N 2.864 123.934 121.223 -0.255 0.000 2.433 262 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 262 L C -0.667 176.289 176.870 0.144 0.000 1.128 262 L CA 0.670 55.523 54.840 0.023 0.000 0.875 262 L CB -0.072 42.068 42.059 0.134 0.000 1.171 262 L HN 0.368 nan 8.230 nan 0.000 0.463 263 L N 7.155 128.442 121.223 0.106 0.000 2.341 263 L HA 0.673 5.013 4.340 -0.000 0.000 0.267 263 L C -2.238 174.649 176.870 0.027 0.000 1.009 263 L CA -1.968 52.940 54.840 0.114 0.000 0.819 263 L CB 2.256 44.448 42.059 0.222 0.000 1.323 263 L HN 0.486 nan 8.230 nan 0.000 0.425 264 P HA 0.327 nan 4.420 nan 0.000 0.281 264 P C -1.798 175.644 177.300 0.237 0.000 1.249 264 P CA -0.144 62.883 63.100 -0.122 0.000 0.810 264 P CB 1.102 32.474 31.700 -0.546 0.000 1.008 265 Y N -2.164 118.194 120.300 0.096 0.000 2.713 265 Y HA 0.635 5.185 4.550 -0.000 0.000 0.335 265 Y C -0.070 175.853 175.900 0.038 0.000 1.222 265 Y CA -0.605 57.450 58.100 -0.075 0.000 1.061 265 Y CB 0.346 38.567 38.460 -0.398 0.000 1.314 265 Y HN 0.931 nan 8.280 nan 0.000 0.453 266 G N 1.094 109.928 108.800 0.056 0.000 2.784 266 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.369 266 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.369 266 G C -1.114 173.940 174.900 0.255 0.000 1.362 266 G CA -0.179 44.973 45.100 0.087 0.000 0.858 266 G HN 1.050 nan 8.290 nan 0.000 0.537 267 E N 0.856 121.162 120.200 0.178 0.000 2.316 267 E HA 0.569 4.919 4.350 -0.000 0.000 0.275 267 E C -1.826 174.858 176.600 0.141 0.000 1.029 267 E CA -1.120 55.389 56.400 0.182 0.000 0.871 267 E CB 0.666 30.437 29.700 0.118 0.000 1.022 267 E HN 0.406 nan 8.360 nan 0.000 0.418 268 P HA 0.222 nan 4.420 nan 0.000 0.278 268 P C -0.717 176.497 177.300 -0.143 0.000 1.238 268 P CA -0.062 62.878 63.100 -0.266 0.000 0.794 268 P CB 0.640 32.054 31.700 -0.476 0.000 0.955 269 I N 1.688 122.152 120.570 -0.176 0.000 2.377 269 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 269 I C -0.138 175.940 176.117 -0.066 0.000 0.987 269 I CA -1.107 60.102 61.300 -0.151 0.000 1.185 269 I CB 1.725 39.517 38.000 -0.347 0.000 1.341 269 I HN -0.016 nan 8.210 nan 0.000 0.455 270 V N 7.059 126.942 119.914 -0.051 0.000 2.583 270 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 270 V C -0.312 175.807 176.094 0.042 0.000 1.051 270 V CA -0.142 62.126 62.300 -0.053 0.000 1.010 270 V CB 0.758 32.548 31.823 -0.055 0.000 0.988 270 V HN 0.547 nan 8.190 nan 0.000 0.478 271 F N 1.905 121.847 119.950 -0.014 0.000 2.588 271 F HA 0.820 5.347 4.527 -0.000 0.000 0.310 271 F C -0.482 175.326 175.800 0.013 0.000 1.082 271 F CA -1.111 56.876 58.000 -0.023 0.000 0.929 271 F CB 1.434 40.412 39.000 -0.036 0.000 1.254 271 F HN 0.303 nan 8.300 nan 0.000 0.455 272 E N 1.393 121.707 120.200 0.190 0.000 2.222 272 E HA 0.588 4.938 4.350 -0.000 0.000 0.272 272 E C 0.551 177.275 176.600 0.206 0.000 0.982 272 E CA 0.219 56.684 56.400 0.109 0.000 0.842 272 E CB 1.415 31.153 29.700 0.064 0.000 1.144 272 E HN 1.142 nan 8.360 nan 0.000 0.397 273 G N 2.505 111.398 108.800 0.155 0.000 2.539 273 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 273 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 273 G C -0.188 174.881 174.900 0.282 0.000 1.233 273 G CA 0.203 45.411 45.100 0.181 0.000 0.936 273 G HN 0.523 nan 8.290 nan 0.000 0.571 274 K N 0.080 120.567 120.400 0.144 0.000 2.276 274 K HA 0.440 4.760 4.320 -0.000 0.000 0.283 274 K C 0.344 176.869 176.600 -0.125 0.000 1.044 274 K CA -0.628 55.615 56.287 -0.073 0.000 0.944 274 K CB 0.407 32.627 32.500 -0.468 0.000 1.012 274 K HN 0.679 nan 8.250 nan 0.000 0.472 275 Y N 3.669 123.777 120.300 -0.320 0.000 2.811 275 Y HA 0.051 4.601 4.550 -0.000 0.000 0.334 275 Y C -0.913 174.638 175.900 -0.582 0.000 1.247 275 Y CA 0.256 57.803 58.100 -0.922 0.000 1.526 275 Y CB 0.571 38.276 38.460 -1.259 0.000 1.284 275 Y HN 0.225 nan 8.280 nan 0.000 0.586 276 V N 8.104 127.218 119.914 -1.333 0.000 2.448 276 V HA 0.038 4.158 4.120 -0.000 0.000 0.295 276 V C -0.464 174.946 176.094 -1.140 0.000 1.025 276 V CA -1.408 60.363 62.300 -0.882 0.000 0.859 276 V CB 1.310 32.829 31.823 -0.507 0.000 0.988 276 V HN 0.972 nan 8.190 nan 0.000 0.431 277 W N 5.561 126.422 121.300 -0.732 0.000 2.551 277 W HA -0.049 4.611 4.660 -0.000 0.000 0.336 277 W C -0.629 175.693 176.519 -0.329 0.000 1.158 277 W CA 0.728 57.842 57.345 -0.385 0.000 1.258 277 W CB 0.433 29.817 29.460 -0.126 0.000 1.157 277 W HN 0.685 nan 8.180 nan 0.000 0.562 278 D N 5.493 125.255 120.400 -1.063 0.000 2.402 278 D HA 0.026 4.666 4.640 -0.000 0.000 0.252 278 D C 0.826 176.510 176.300 -1.025 0.000 1.294 278 D CA -0.289 53.232 54.000 -0.799 0.000 0.948 278 D CB 0.993 41.539 40.800 -0.424 0.000 1.202 278 D HN 0.640 nan 8.370 nan 0.000 0.561 279 E N 2.268 121.881 120.200 -0.978 0.000 2.219 279 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 279 E C 0.628 177.051 176.600 -0.294 0.000 0.998 279 E CA 0.964 57.015 56.400 -0.582 0.000 0.818 279 E CB 0.404 30.038 29.700 -0.111 0.000 0.741 279 E HN 0.398 nan 8.360 nan 0.000 0.477 280 D N -0.987 119.299 120.400 -0.190 0.000 2.234 280 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 280 D C -0.368 175.837 176.300 -0.159 0.000 0.962 280 D CA 0.766 54.725 54.000 -0.068 0.000 0.855 280 D CB 0.280 41.150 40.800 0.116 0.000 0.951 280 D HN 0.164 nan 8.370 nan 0.000 0.500 281 Y N -0.072 120.101 120.300 -0.211 0.000 2.662 281 Y HA 0.269 4.819 4.550 -0.000 0.000 0.358 281 Y C -1.710 174.138 175.900 -0.086 0.000 1.041 281 Y CA -2.131 55.901 58.100 -0.114 0.000 1.184 281 Y CB 1.791 40.215 38.460 -0.060 0.000 1.114 281 Y HN -0.054 nan 8.280 nan 0.000 0.650 282 P HA -0.044 nan 4.420 nan 0.000 0.233 282 P C -0.072 177.329 177.300 0.168 0.000 1.167 282 P CA 1.056 64.175 63.100 0.031 0.000 0.770 282 P CB 1.055 32.808 31.700 0.088 0.000 0.837 283 L N 0.705 121.996 121.223 0.113 0.000 2.333 283 L HA 0.538 4.878 4.340 -0.000 0.000 0.269 283 L C 0.421 177.472 176.870 0.302 0.000 1.010 283 L CA -0.953 53.944 54.840 0.095 0.000 0.818 283 L CB 1.713 43.589 42.059 -0.306 0.000 1.306 283 L HN 0.125 nan 8.230 nan 0.000 0.430 284 H N 0.990 120.216 119.070 0.260 0.000 3.037 284 H HA 0.479 5.035 4.556 -0.000 0.000 0.336 284 H C -1.884 173.730 175.328 0.476 0.000 1.323 284 H CA -0.886 55.389 56.048 0.379 0.000 1.159 284 H CB 1.686 31.385 29.762 -0.106 0.000 1.882 284 H HN 0.465 nan 8.280 nan 0.000 0.535 285 I N 2.276 123.207 120.570 0.600 0.000 2.355 285 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 285 I C -0.346 176.054 176.117 0.472 0.000 0.999 285 I CA -0.488 61.062 61.300 0.418 0.000 1.163 285 I CB 1.819 40.120 38.000 0.501 0.000 1.316 285 I HN 0.463 nan 8.210 nan 0.000 0.454 286 Q N 5.235 125.254 119.800 0.365 0.000 2.282 286 Q HA 0.298 4.638 4.340 -0.000 0.000 0.260 286 Q C -0.926 175.100 176.000 0.043 0.000 0.964 286 Q CA -0.508 55.502 55.803 0.346 0.000 0.880 286 Q CB 1.096 30.120 28.738 0.477 0.000 1.286 286 Q HN 0.518 nan 8.270 nan 0.000 0.445 287 H N 4.628 123.475 119.070 -0.372 0.000 2.552 287 H HA 0.540 5.096 4.556 -0.000 0.000 0.311 287 H C -0.926 174.141 175.328 -0.435 0.000 1.071 287 H CA -0.656 54.862 56.048 -0.882 0.000 1.307 287 H CB 0.062 28.912 29.762 -1.520 0.000 1.416 287 H HN 0.660 nan 8.280 nan 0.000 0.464 288 I N 1.716 121.956 120.570 -0.550 0.000 3.095 288 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 288 I C -1.214 174.630 176.117 -0.455 0.000 1.196 288 I CA -1.236 59.763 61.300 -0.502 0.000 0.985 288 I CB 2.660 40.441 38.000 -0.366 0.000 1.250 288 I HN 0.375 nan 8.210 nan 0.000 0.446 289 R N 2.616 122.888 120.500 -0.380 0.000 2.621 289 R HA 0.804 5.144 4.340 -0.000 0.000 0.292 289 R C -1.168 175.019 176.300 -0.188 0.000 0.969 289 R CA -0.527 55.430 56.100 -0.239 0.000 0.887 289 R CB 2.092 32.268 30.300 -0.207 0.000 1.180 289 R HN 1.095 nan 8.270 nan 0.000 0.450 290 C N -0.792 118.445 119.300 -0.105 0.000 3.249 290 C HA 0.519 4.979 4.460 -0.000 0.000 0.350 290 C C -1.324 173.666 174.990 0.000 0.000 1.431 290 C CA -0.981 57.998 59.018 -0.064 0.000 1.209 290 C CB 1.667 29.349 27.740 -0.097 0.000 1.546 290 C HN 0.839 nan 8.230 nan 0.000 0.450 291 E N 0.201 120.404 120.200 0.005 0.000 2.227 291 E HA 0.812 5.162 4.350 -0.000 0.000 0.268 291 E C -1.329 175.230 176.600 -0.067 0.000 0.907 291 E CA -0.232 56.133 56.400 -0.058 0.000 0.786 291 E CB 2.304 32.026 29.700 0.038 0.000 1.191 291 E HN 0.664 nan 8.360 nan 0.000 0.411 292 F N -1.032 118.829 119.950 -0.148 0.000 2.645 292 F HA 0.660 5.187 4.527 -0.000 0.000 0.310 292 F C -0.904 174.863 175.800 -0.054 0.000 1.102 292 F CA -1.033 56.828 58.000 -0.232 0.000 0.952 292 F CB 1.570 40.388 39.000 -0.304 0.000 1.326 292 F HN 0.081 nan 8.300 nan 0.000 0.456 293 E N 1.975 122.324 120.200 0.249 0.000 2.290 293 E HA 0.321 4.671 4.350 -0.000 0.000 0.274 293 E C -1.679 175.101 176.600 0.299 0.000 0.889 293 E CA -0.836 55.723 56.400 0.266 0.000 0.760 293 E CB 2.928 32.714 29.700 0.143 0.000 1.206 293 E HN 0.814 nan 8.360 nan 0.000 0.419 294 L N 3.028 124.380 121.223 0.215 0.000 2.455 294 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 294 L C 0.217 177.018 176.870 -0.115 0.000 1.174 294 L CA 0.484 55.203 54.840 -0.202 0.000 0.869 294 L CB 0.175 42.133 42.059 -0.168 0.000 1.130 294 L HN 0.305 nan 8.230 nan 0.000 0.474 295 K N 3.668 123.935 120.400 -0.223 0.000 2.219 295 K HA 0.145 4.465 4.320 -0.000 0.000 0.258 295 K C -0.238 176.351 176.600 -0.018 0.000 1.008 295 K CA -0.675 55.531 56.287 -0.136 0.000 0.928 295 K CB 0.358 32.658 32.500 -0.334 0.000 0.983 295 K HN 0.494 nan 8.250 nan 0.000 0.484 296 E N 0.711 120.927 120.200 0.025 0.000 2.351 296 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 296 E C 0.793 177.383 176.600 -0.016 0.000 1.031 296 E CA 0.505 56.921 56.400 0.027 0.000 0.911 296 E CB 0.680 30.398 29.700 0.029 0.000 0.986 296 E HN 0.868 nan 8.360 nan 0.000 0.446 297 G N 3.032 111.745 108.800 -0.145 0.000 2.132 297 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 297 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 297 G C -0.460 173.691 174.900 -1.248 0.000 0.989 297 G CA -0.132 44.604 45.100 -0.607 0.000 0.676 297 G HN 0.407 nan 8.290 nan 0.000 0.522 298 Y N -0.696 119.165 120.300 -0.732 0.000 2.524 298 Y HA 0.700 5.250 4.550 -0.000 0.000 0.344 298 Y C 0.953 176.635 175.900 -0.363 0.000 1.012 298 Y CA -1.209 56.471 58.100 -0.701 0.000 1.068 298 Y CB 1.267 39.313 38.460 -0.690 0.000 1.249 298 Y HN 0.120 nan 8.280 nan 0.000 0.468 299 I N 4.530 125.031 120.570 -0.115 0.000 2.519 299 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 299 I C -2.289 173.714 176.117 -0.190 0.000 1.047 299 I CA -1.883 59.291 61.300 -0.211 0.000 1.381 299 I CB 0.909 38.656 38.000 -0.423 0.000 1.417 299 I HN 0.301 nan 8.210 nan 0.000 0.540 300 P HA 0.083 nan 4.420 nan 0.000 0.271 300 P C 0.244 177.482 177.300 -0.103 0.000 1.218 300 P CA -0.044 63.006 63.100 -0.083 0.000 0.780 300 P CB 0.720 32.513 31.700 0.154 0.000 0.901 301 T N -1.722 112.931 114.554 0.165 0.000 3.080 301 T HA 0.287 4.637 4.350 -0.000 0.000 0.280 301 T C 0.446 175.281 174.700 0.224 0.000 0.926 301 T CA 0.009 62.117 62.100 0.014 0.000 0.883 301 T CB -0.312 68.376 68.868 -0.299 0.000 1.194 301 T HN 0.120 nan 8.240 nan 0.000 0.541 302 I N 2.064 122.743 120.570 0.181 0.000 2.396 302 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 302 I C -0.281 175.841 176.117 0.007 0.000 0.999 302 I CA -0.640 60.594 61.300 -0.111 0.000 1.310 302 I CB 1.619 39.213 38.000 -0.677 0.000 1.404 302 I HN 0.233 nan 8.210 nan 0.000 0.496 303 Q N 6.951 126.685 119.800 -0.109 0.000 2.374 303 Q HA 0.464 4.804 4.340 -0.000 0.000 0.250 303 Q C -1.654 174.251 176.000 -0.158 0.000 0.918 303 Q CA -0.422 55.258 55.803 -0.206 0.000 0.778 303 Q CB 1.525 30.003 28.738 -0.434 0.000 1.328 303 Q HN 0.606 nan 8.270 nan 0.000 0.445 304 I N 3.009 123.484 120.570 -0.159 0.000 2.440 304 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 304 I C -0.139 175.953 176.117 -0.041 0.000 0.995 304 I CA -0.525 60.707 61.300 -0.113 0.000 1.306 304 I CB 1.346 39.243 38.000 -0.172 0.000 1.407 304 I HN 0.408 nan 8.210 nan 0.000 0.501 305 K N 5.245 125.638 120.400 -0.011 0.000 2.316 305 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 305 K C -0.897 175.724 176.600 0.035 0.000 0.934 305 K CA -0.919 55.380 56.287 0.019 0.000 0.802 305 K CB 1.857 34.370 32.500 0.021 0.000 1.171 305 K HN 0.453 nan 8.250 nan 0.000 0.426 306 R N 0.689 121.220 120.500 0.051 0.000 2.823 306 R HA -0.150 4.190 4.340 -0.000 0.000 0.294 306 R C -0.680 175.657 176.300 0.061 0.000 0.952 306 R CA 0.458 56.588 56.100 0.051 0.000 0.695 306 R CB -1.625 28.697 30.300 0.037 0.000 1.795 306 R HN 0.782 nan 8.270 nan 0.000 0.468 307 S N -0.775 114.977 115.700 0.087 0.000 2.715 307 S HA 0.407 4.877 4.470 -0.000 0.000 0.284 307 S C -0.894 173.768 174.600 0.103 0.000 1.216 307 S CA -0.977 57.286 58.200 0.105 0.000 0.970 307 S CB 1.037 64.338 63.200 0.169 0.000 1.273 307 S HN 0.364 nan 8.310 nan 0.000 0.509 308 R N 0.611 121.156 120.500 0.075 0.000 2.702 308 R HA 0.447 4.787 4.340 -0.000 0.000 0.314 308 R C -0.941 175.317 176.300 -0.070 0.000 1.152 308 R CA -0.049 56.050 56.100 -0.002 0.000 1.097 308 R CB -1.547 28.712 30.300 -0.067 0.000 1.343 308 R HN 0.400 nan 8.270 nan 0.000 0.575 309 F N -0.570 119.397 119.950 0.028 0.000 2.525 309 F HA 0.353 4.880 4.527 -0.000 0.000 0.346 309 F C 0.684 176.560 175.800 0.127 0.000 1.072 309 F CA -1.187 56.792 58.000 -0.037 0.000 1.033 309 F CB 0.787 39.688 39.000 -0.166 0.000 1.324 309 F HN 0.016 nan 8.300 nan 0.000 0.491 310 Y N 1.741 122.231 120.300 0.316 0.000 2.650 310 Y HA 0.145 4.695 4.550 -0.000 0.000 0.342 310 Y C 0.410 176.393 175.900 0.139 0.000 1.110 310 Y CA -1.094 57.117 58.100 0.184 0.000 1.438 310 Y CB -0.336 38.235 38.460 0.185 0.000 1.181 310 Y HN 0.416 nan 8.280 nan 0.000 0.526 311 K N 1.924 122.457 120.400 0.220 0.000 2.976 311 K HA 0.355 4.675 4.320 -0.000 0.000 0.335 311 K C 1.816 178.451 176.600 0.058 0.000 0.990 311 K CA -0.265 56.091 56.287 0.115 0.000 1.231 311 K CB -0.495 32.065 32.500 0.100 0.000 1.331 311 K HN 0.589 nan 8.250 nan 0.000 0.556 312 G N 1.017 109.840 108.800 0.039 0.000 2.888 312 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.231 312 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.231 312 G C 1.199 176.103 174.900 0.006 0.000 1.113 312 G CA 1.871 46.982 45.100 0.018 0.000 0.745 312 G HN 0.599 nan 8.290 nan 0.000 0.647 313 N N 0.723 119.450 118.700 0.045 0.000 2.333 313 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 313 N C 0.951 176.508 175.510 0.078 0.000 1.018 313 N CA 0.485 53.577 53.050 0.069 0.000 0.882 313 N CB 0.209 38.751 38.487 0.091 0.000 0.984 313 N HN 0.529 nan 8.380 nan 0.000 0.434 314 E N -0.211 120.037 120.200 0.080 0.000 2.248 314 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 314 E C -1.059 175.542 176.600 0.002 0.000 1.008 314 E CA -0.411 56.088 56.400 0.165 0.000 0.856 314 E CB 1.105 30.991 29.700 0.311 0.000 1.120 314 E HN 0.067 nan 8.360 nan 0.000 0.397 315 Y N 1.308 121.793 120.300 0.308 0.000 2.328 315 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 315 Y C -0.072 176.022 175.900 0.323 0.000 0.966 315 Y CA -0.690 57.577 58.100 0.278 0.000 1.136 315 Y CB 0.921 39.553 38.460 0.288 0.000 1.170 315 Y HN 0.255 nan 8.280 nan 0.000 0.470 316 L N 4.574 126.017 121.223 0.367 0.000 2.410 316 L HA 0.173 4.513 4.340 -0.000 0.000 0.273 316 L C 1.042 178.246 176.870 0.556 0.000 1.152 316 L CA 0.041 55.115 54.840 0.391 0.000 0.855 316 L CB 0.752 42.951 42.059 0.233 0.000 1.129 316 L HN 0.714 nan 8.230 nan 0.000 0.463 317 K N 1.251 121.953 120.400 0.504 0.000 2.305 317 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 317 K C 0.539 177.429 176.600 0.484 0.000 1.047 317 K CA 0.535 57.086 56.287 0.440 0.000 0.976 317 K CB 0.308 33.009 32.500 0.335 0.000 0.765 317 K HN 0.767 nan 8.250 nan 0.000 0.474 318 S N -1.230 114.708 115.700 0.395 0.000 2.611 318 S HA 0.113 4.583 4.470 -0.000 0.000 0.268 318 S C 0.227 174.592 174.600 -0.392 0.000 1.156 318 S CA -0.612 57.611 58.200 0.039 0.000 0.817 318 S CB 1.419 64.657 63.200 0.063 0.000 1.122 318 S HN 0.037 nan 8.310 nan 0.000 0.466 319 S N 0.285 115.364 115.700 -1.035 0.000 2.593 319 S HA 0.426 4.896 4.470 -0.000 0.000 0.217 319 S C 1.312 175.932 174.600 0.034 0.000 0.966 319 S CA 0.122 57.916 58.200 -0.677 0.000 0.914 319 S CB -1.034 61.583 63.200 -0.971 0.000 0.776 319 S HN 2.404 nan 8.310 nan 0.000 0.523 320 G N 1.387 110.177 108.800 -0.016 0.000 2.220 320 G HA2 0.111 4.071 3.960 -0.000 0.000 0.248 320 G HA3 0.111 4.071 3.960 -0.000 0.000 0.248 320 G C 1.032 175.924 174.900 -0.013 0.000 0.791 320 G CA -0.027 45.089 45.100 0.027 0.000 1.197 320 G HN 1.623 nan 8.290 nan 0.000 0.336 321 G N 0.173 108.967 108.800 -0.011 0.000 2.291 321 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 321 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 321 G C 0.372 175.263 174.900 -0.014 0.000 0.998 321 G CA 1.427 46.521 45.100 -0.010 0.000 0.728 321 G HN 0.977 nan 8.290 nan 0.000 0.519 322 E N -0.790 119.409 120.200 -0.002 0.000 2.227 322 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 322 E C 0.288 176.922 176.600 0.057 0.000 0.907 322 E CA -1.003 55.415 56.400 0.030 0.000 0.786 322 E CB 1.463 31.178 29.700 0.024 0.000 1.191 322 E HN 0.220 nan 8.360 nan 0.000 0.411 323 I N 2.008 122.607 120.570 0.048 0.000 2.308 323 I HA 0.163 4.332 4.170 -0.000 0.000 0.293 323 I C 0.505 176.656 176.117 0.057 0.000 1.078 323 I CA -0.370 60.947 61.300 0.028 0.000 1.292 323 I CB 0.620 38.623 38.000 0.006 0.000 1.423 323 I HN 0.351 nan 8.210 nan 0.000 0.493 324 A N 5.769 128.615 122.820 0.042 0.000 2.425 324 A HA 0.132 4.452 4.320 -0.000 0.000 0.249 324 A C -0.131 177.449 177.584 -0.006 0.000 1.084 324 A CA -0.234 51.822 52.037 0.033 0.000 0.781 324 A CB 0.268 19.302 19.000 0.056 0.000 1.019 324 A HN 0.687 nan 8.150 nan 0.000 0.490 325 D N 2.264 122.667 120.400 0.005 0.000 2.349 325 D HA 0.578 5.218 4.640 -0.000 0.000 0.232 325 D C -0.995 175.323 176.300 0.031 0.000 1.071 325 D CA 0.058 54.065 54.000 0.011 0.000 0.832 325 D CB 0.606 41.454 40.800 0.080 0.000 1.086 325 D HN 0.432 nan 8.370 nan 0.000 0.504 326 L N 2.717 123.933 121.223 -0.011 0.000 2.371 326 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 326 L C -1.134 175.781 176.870 0.074 0.000 1.006 326 L CA -1.022 53.840 54.840 0.037 0.000 0.818 326 L CB 2.469 44.480 42.059 -0.079 0.000 1.354 326 L HN 0.297 nan 8.230 nan 0.000 0.415 327 W N 3.544 124.890 121.300 0.076 0.000 2.424 327 W HA 0.710 5.370 4.660 -0.000 0.000 0.318 327 W C -1.069 175.469 176.519 0.031 0.000 1.016 327 W CA -0.119 57.299 57.345 0.122 0.000 1.268 327 W CB 1.350 30.906 29.460 0.160 0.000 1.297 327 W HN 0.099 nan 8.180 nan 0.000 0.428 328 L N 3.356 124.673 121.223 0.157 0.000 2.401 328 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 328 L C 0.628 177.450 176.870 -0.079 0.000 0.991 328 L CA -1.162 53.679 54.840 0.001 0.000 0.818 328 L CB 1.975 43.988 42.059 -0.076 0.000 1.321 328 L HN 0.369 nan 8.230 nan 0.000 0.413 329 S N 0.113 115.658 115.700 -0.258 0.000 2.584 329 S HA 0.029 4.499 4.470 -0.000 0.000 0.270 329 S C 1.029 175.376 174.600 -0.421 0.000 1.346 329 S CA -0.342 57.566 58.200 -0.486 0.000 1.018 329 S CB 0.572 63.147 63.200 -1.041 0.000 0.899 329 S HN 0.825 nan 8.310 nan 0.000 0.542 330 N N 1.028 119.456 118.700 -0.455 0.000 2.381 330 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 330 N C 1.363 176.671 175.510 -0.337 0.000 1.025 330 N CA 1.036 53.815 53.050 -0.453 0.000 0.888 330 N CB -0.759 37.406 38.487 -0.535 0.000 0.965 330 N HN 0.435 nan 8.380 nan 0.000 0.438 331 V N 1.915 121.554 119.914 -0.458 0.000 2.358 331 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 331 V C 2.041 177.890 176.094 -0.408 0.000 1.047 331 V CA 1.777 63.714 62.300 -0.606 0.000 1.035 331 V CB -0.478 30.733 31.823 -1.020 0.000 0.658 331 V HN 0.214 nan 8.190 nan 0.000 0.452 332 D N -0.098 120.076 120.400 -0.376 0.000 2.117 332 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 332 D C 2.028 178.200 176.300 -0.213 0.000 0.982 332 D CA 1.082 54.918 54.000 -0.273 0.000 0.828 332 D CB -0.061 40.581 40.800 -0.264 0.000 0.967 332 D HN 0.328 nan 8.370 nan 0.000 0.464 333 L N 1.576 122.682 121.223 -0.194 0.000 2.046 333 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 333 L C 1.878 178.698 176.870 -0.084 0.000 1.077 333 L CA 1.722 56.489 54.840 -0.122 0.000 0.747 333 L CB -0.367 41.658 42.059 -0.057 0.000 0.896 333 L HN -0.184 nan 8.230 nan 0.000 0.432 334 E N -0.606 119.540 120.200 -0.090 0.000 2.208 334 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 334 E C 2.103 178.693 176.600 -0.016 0.000 0.988 334 E CA 0.871 57.248 56.400 -0.038 0.000 0.828 334 E CB -0.371 29.303 29.700 -0.043 0.000 0.763 334 E HN 0.408 nan 8.360 nan 0.000 0.478 335 L N 0.446 121.637 121.223 -0.053 0.000 2.095 335 L HA 0.031 4.371 4.340 -0.000 0.000 0.204 335 L C 2.269 179.085 176.870 -0.091 0.000 1.080 335 L CA 1.418 56.223 54.840 -0.058 0.000 0.759 335 L CB -0.518 41.464 42.059 -0.128 0.000 0.914 335 L HN 0.082 nan 8.230 nan 0.000 0.439 336 M N -0.782 118.754 119.600 -0.106 0.000 2.086 336 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 336 M C 2.132 178.450 176.300 0.030 0.000 1.067 336 M CA 1.843 57.109 55.300 -0.057 0.000 1.116 336 M CB -0.145 32.316 32.600 -0.232 0.000 1.348 336 M HN 0.163 nan 8.290 nan 0.000 0.407 337 K N -0.110 120.279 120.400 -0.018 0.000 2.147 337 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 337 K C 1.914 178.498 176.600 -0.027 0.000 1.049 337 K CA 1.725 58.006 56.287 -0.010 0.000 0.936 337 K CB -0.192 32.310 32.500 0.004 0.000 0.722 337 K HN 0.553 nan 8.250 nan 0.000 0.446 338 E N 0.006 120.205 120.200 -0.002 0.000 2.158 338 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 338 E C 1.508 177.928 176.600 -0.300 0.000 0.982 338 E CA 0.745 57.111 56.400 -0.056 0.000 0.823 338 E CB 0.219 29.980 29.700 0.102 0.000 0.766 338 E HN 0.487 nan 8.360 nan 0.000 0.468 339 H N -1.864 117.002 119.070 -0.341 0.000 2.520 339 H HA 0.066 4.622 4.556 -0.000 0.000 0.279 339 H C -0.048 174.934 175.328 -0.576 0.000 0.990 339 H CA 0.233 55.949 56.048 -0.553 0.000 1.288 339 H CB 0.599 30.181 29.762 -0.300 0.000 1.446 339 H HN 0.062 nan 8.280 nan 0.000 0.538 340 Y N 0.454 120.636 120.300 -0.196 0.000 2.598 340 Y HA 0.243 4.793 4.550 -0.000 0.000 0.340 340 Y C -0.020 175.768 175.900 -0.186 0.000 1.038 340 Y CA -1.290 56.711 58.100 -0.164 0.000 1.100 340 Y CB 1.140 39.521 38.460 -0.131 0.000 1.281 340 Y HN -0.101 nan 8.280 nan 0.000 0.488 341 D N 1.864 122.263 120.400 -0.002 0.000 2.198 341 D HA 0.429 5.069 4.640 -0.000 0.000 0.245 341 D C -0.881 175.201 176.300 -0.363 0.000 1.079 341 D CA -0.114 53.788 54.000 -0.163 0.000 0.854 341 D CB 1.311 42.016 40.800 -0.159 0.000 1.148 341 D HN 0.352 nan 8.370 nan 0.000 0.456 342 L N 2.747 123.786 121.223 -0.306 0.000 2.329 342 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 342 L C -0.551 176.180 176.870 -0.232 0.000 1.014 342 L CA -0.900 53.769 54.840 -0.285 0.000 0.814 342 L CB 0.927 42.916 42.059 -0.117 0.000 1.257 342 L HN 0.303 nan 8.230 nan 0.000 0.424 343 Y N 0.607 120.921 120.300 0.023 0.000 2.570 343 Y HA 0.313 4.863 4.550 -0.000 0.000 0.345 343 Y C 0.356 176.240 175.900 -0.027 0.000 1.014 343 Y CA -1.453 56.647 58.100 0.000 0.000 1.063 343 Y CB 1.495 39.956 38.460 0.002 0.000 1.272 343 Y HN 0.584 nan 8.280 nan 0.000 0.477 344 N N 0.191 118.979 118.700 0.145 0.000 2.689 344 N HA -0.159 4.581 4.740 -0.000 0.000 0.263 344 N C -1.273 174.221 175.510 -0.028 0.000 0.987 344 N CA 0.390 53.466 53.050 0.043 0.000 0.782 344 N CB -0.998 37.512 38.487 0.039 0.000 0.903 344 N HN 0.279 nan 8.380 nan 0.000 0.547 345 V N 0.444 120.318 119.914 -0.066 0.000 2.427 345 V HA 0.121 4.241 4.120 -0.000 0.000 0.268 345 V C 0.868 176.793 176.094 -0.281 0.000 1.046 345 V CA -0.191 61.978 62.300 -0.218 0.000 0.970 345 V CB 1.517 33.172 31.823 -0.281 0.000 1.001 345 V HN 0.238 nan 8.190 nan 0.000 0.476 346 E N 4.351 124.357 120.200 -0.324 0.000 2.114 346 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 346 E C -1.441 174.940 176.600 -0.365 0.000 0.896 346 E CA -0.687 55.559 56.400 -0.257 0.000 0.750 346 E CB 0.830 30.429 29.700 -0.169 0.000 1.121 346 E HN 0.666 nan 8.360 nan 0.000 0.413 347 Y N 5.049 125.311 120.300 -0.064 0.000 2.585 347 Y HA 0.123 4.673 4.550 -0.000 0.000 0.354 347 Y C 1.020 176.874 175.900 -0.076 0.000 1.024 347 Y CA -0.244 57.824 58.100 -0.054 0.000 1.321 347 Y CB 0.393 38.869 38.460 0.027 0.000 1.151 347 Y HN 0.594 nan 8.280 nan 0.000 0.525 348 I N 1.241 121.759 120.570 -0.087 0.000 2.185 348 I HA -0.103 4.067 4.170 -0.000 0.000 0.235 348 I C 0.852 176.962 176.117 -0.012 0.000 1.069 348 I CA 0.922 62.163 61.300 -0.098 0.000 1.354 348 I CB -0.067 37.764 38.000 -0.283 0.000 1.093 348 I HN 0.583 nan 8.210 nan 0.000 0.411 349 S N -1.283 114.379 115.700 -0.063 0.000 2.703 349 S HA 0.793 5.263 4.470 -0.000 0.000 0.273 349 S C -0.577 173.785 174.600 -0.397 0.000 1.178 349 S CA -0.207 57.886 58.200 -0.178 0.000 0.838 349 S CB 1.637 64.764 63.200 -0.122 0.000 1.178 349 S HN 0.473 nan 8.310 nan 0.000 0.494 350 G N -0.605 107.631 108.800 -0.941 0.000 2.488 350 G HA2 0.563 4.523 3.960 -0.000 0.000 0.301 350 G HA3 0.563 4.523 3.960 -0.000 0.000 0.301 350 G C -2.416 171.949 174.900 -0.892 0.000 1.339 350 G CA -0.853 43.734 45.100 -0.855 0.000 0.803 350 G HN 0.935 nan 8.290 nan 0.000 0.482 351 L N 0.499 121.660 121.223 -0.103 0.000 2.385 351 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 351 L C -0.097 176.957 176.870 0.307 0.000 0.990 351 L CA -0.942 53.914 54.840 0.028 0.000 0.821 351 L CB 2.387 44.441 42.059 -0.007 0.000 1.279 351 L HN 0.769 nan 8.230 nan 0.000 0.412 352 K N 1.513 122.024 120.400 0.186 0.000 2.208 352 K HA 0.837 5.157 4.320 -0.000 0.000 0.247 352 K C -1.482 175.082 176.600 -0.061 0.000 0.953 352 K CA -0.653 55.794 56.287 0.268 0.000 0.837 352 K CB 2.083 34.812 32.500 0.382 0.000 1.131 352 K HN 0.192 nan 8.250 nan 0.000 0.431 353 F N 0.202 120.321 119.950 0.282 0.000 2.599 353 F HA 0.418 4.945 4.527 -0.000 0.000 0.311 353 F C -0.018 175.616 175.800 -0.277 0.000 1.076 353 F CA -1.165 56.883 58.000 0.080 0.000 0.937 353 F CB 1.817 40.784 39.000 -0.055 0.000 1.282 353 F HN 0.314 nan 8.300 nan 0.000 0.460 354 K N 1.226 121.316 120.400 -0.517 0.000 2.258 354 K HA 0.723 5.043 4.320 -0.000 0.000 0.264 354 K C -0.527 175.673 176.600 -0.667 0.000 1.007 354 K CA -0.338 55.431 56.287 -0.863 0.000 0.941 354 K CB 0.931 32.703 32.500 -1.213 0.000 0.966 354 K HN 0.752 nan 8.250 nan 0.000 0.480 355 A N 1.045 123.649 122.820 -0.360 0.000 2.587 355 A HA 0.673 4.993 4.320 -0.000 0.000 0.293 355 A C -0.958 176.720 177.584 0.156 0.000 1.087 355 A CA -0.559 51.443 52.037 -0.059 0.000 0.692 355 A CB 2.315 21.278 19.000 -0.061 0.000 1.291 355 A HN 0.578 nan 8.150 nan 0.000 0.407 356 T N -1.034 113.631 114.554 0.186 0.000 2.840 356 T HA 0.533 4.883 4.350 -0.000 0.000 0.317 356 T C 0.406 175.129 174.700 0.039 0.000 1.401 356 T CA 0.539 62.697 62.100 0.096 0.000 1.028 356 T CB 1.310 70.203 68.868 0.042 0.000 1.317 356 T HN 1.545 nan 8.240 nan 0.000 0.495 357 T N -0.689 113.863 114.554 -0.003 0.000 3.105 357 T HA 0.330 4.680 4.350 -0.000 0.000 0.253 357 T C 1.330 175.998 174.700 -0.053 0.000 1.047 357 T CA 0.549 62.635 62.100 -0.024 0.000 0.944 357 T CB 0.117 68.956 68.868 -0.047 0.000 1.016 357 T HN 0.721 nan 8.240 nan 0.000 0.544 358 G N 0.584 109.340 108.800 -0.073 0.000 3.651 358 G HA2 0.386 4.346 3.960 -0.000 0.000 0.279 358 G HA3 0.386 4.346 3.960 -0.000 0.000 0.279 358 G C 0.916 175.752 174.900 -0.105 0.000 1.024 358 G CA -0.335 44.707 45.100 -0.097 0.000 0.813 358 G HN 0.477 nan 8.290 nan 0.000 0.518 359 L N -0.887 120.245 121.223 -0.152 0.000 2.313 359 L HA 0.239 4.579 4.340 -0.000 0.000 0.214 359 L C 1.655 178.384 176.870 -0.236 0.000 1.119 359 L CA 0.843 55.513 54.840 -0.283 0.000 0.809 359 L CB -0.057 41.711 42.059 -0.485 0.000 0.933 359 L HN 0.263 nan 8.230 nan 0.000 0.449 360 F N -1.581 118.502 119.950 0.221 0.000 2.706 360 F HA 0.132 4.659 4.527 -0.000 0.000 0.308 360 F C 2.055 178.065 175.800 0.350 0.000 1.095 360 F CA -0.240 57.976 58.000 0.361 0.000 1.244 360 F CB 0.055 39.215 39.000 0.267 0.000 1.063 360 F HN -0.222 nan 8.300 nan 0.000 0.582 361 K N 0.688 121.231 120.400 0.238 0.000 2.074 361 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 361 K C 1.209 177.990 176.600 0.302 0.000 1.048 361 K CA 1.946 58.295 56.287 0.104 0.000 0.926 361 K CB -0.228 32.156 32.500 -0.194 0.000 0.713 361 K HN 0.163 nan 8.250 nan 0.000 0.444 362 D N 0.150 120.713 120.400 0.271 0.000 2.117 362 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 362 D C 1.625 178.145 176.300 0.367 0.000 0.982 362 D CA 0.787 54.938 54.000 0.252 0.000 0.828 362 D CB -0.284 40.623 40.800 0.178 0.000 0.967 362 D HN 0.063 nan 8.370 nan 0.000 0.464 363 F N 1.400 121.577 119.950 0.377 0.000 2.069 363 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 363 F C 2.183 178.293 175.800 0.517 0.000 1.113 363 F CA 1.329 59.638 58.000 0.516 0.000 1.214 363 F CB -0.368 39.083 39.000 0.751 0.000 0.978 363 F HN -0.120 nan 8.300 nan 0.000 0.474 364 I N 0.056 120.951 120.570 0.541 0.000 2.315 364 I HA -0.272 3.897 4.170 -0.000 0.000 0.248 364 I C 2.010 178.281 176.117 0.255 0.000 1.117 364 I CA 1.327 62.847 61.300 0.367 0.000 1.404 364 I CB -0.626 37.705 38.000 0.552 0.000 1.071 364 I HN 0.133 nan 8.210 nan 0.000 0.419 365 D N 1.198 121.782 120.400 0.305 0.000 2.117 365 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 365 D C 2.190 178.554 176.300 0.107 0.000 0.987 365 D CA 1.293 55.414 54.000 0.202 0.000 0.829 365 D CB -0.096 40.824 40.800 0.201 0.000 0.961 365 D HN 0.317 nan 8.370 nan 0.000 0.460 366 K N -0.414 120.013 120.400 0.046 0.000 2.001 366 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 366 K C 2.247 178.736 176.600 -0.185 0.000 1.048 366 K CA 0.962 57.181 56.287 -0.113 0.000 0.932 366 K CB -0.227 32.135 32.500 -0.229 0.000 0.715 366 K HN 0.215 nan 8.250 nan 0.000 0.437 367 W N 0.940 122.180 121.300 -0.100 0.000 2.519 367 W HA -0.070 4.590 4.660 -0.000 0.000 0.266 367 W C 2.185 178.673 176.519 -0.052 0.000 1.253 367 W CA 0.738 58.014 57.345 -0.114 0.000 1.274 367 W CB -0.243 29.054 29.460 -0.270 0.000 1.114 367 W HN 0.058 nan 8.180 nan 0.000 0.596 368 T N -0.699 113.947 114.554 0.154 0.000 2.857 368 T HA -0.257 4.093 4.350 -0.000 0.000 0.266 368 T C 1.350 176.094 174.700 0.072 0.000 1.048 368 T CA 1.320 63.477 62.100 0.095 0.000 1.139 368 T CB -0.623 68.280 68.868 0.058 0.000 0.874 368 T HN 0.151 nan 8.240 nan 0.000 0.455 369 Y N 1.910 122.191 120.300 -0.031 0.000 2.097 369 Y HA -0.129 4.421 4.550 -0.000 0.000 0.282 369 Y C 2.036 177.901 175.900 -0.059 0.000 1.152 369 Y CA 0.979 59.046 58.100 -0.054 0.000 1.136 369 Y CB -0.572 37.840 38.460 -0.080 0.000 0.975 369 Y HN 0.146 nan 8.280 nan 0.000 0.498 370 I N 0.413 120.955 120.570 -0.046 0.000 2.208 370 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 370 I C 2.615 178.676 176.117 -0.095 0.000 1.097 370 I CA 1.951 63.184 61.300 -0.113 0.000 1.363 370 I CB -0.511 37.434 38.000 -0.091 0.000 1.051 370 I HN 0.249 nan 8.210 nan 0.000 0.413 371 K N 0.735 121.125 120.400 -0.017 0.000 2.002 371 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 371 K C 2.093 178.637 176.600 -0.093 0.000 1.048 371 K CA 2.221 58.494 56.287 -0.024 0.000 0.930 371 K CB -0.193 32.316 32.500 0.015 0.000 0.714 371 K HN 0.193 nan 8.250 nan 0.000 0.438 372 T N 0.377 114.855 114.554 -0.126 0.000 2.684 372 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 372 T C 1.582 176.158 174.700 -0.206 0.000 1.036 372 T CA 2.038 64.046 62.100 -0.153 0.000 1.148 372 T CB -0.468 68.309 68.868 -0.153 0.000 0.863 372 T HN 0.584 nan 8.240 nan 0.000 0.436 373 T N 0.227 114.579 114.554 -0.337 0.000 3.312 373 T HA 0.430 4.780 4.350 -0.000 0.000 0.251 373 T C 0.339 174.912 174.700 -0.213 0.000 1.012 373 T CA -0.187 61.717 62.100 -0.326 0.000 0.925 373 T CB -0.350 68.183 68.868 -0.559 0.000 1.049 373 T HN 0.380 nan 8.240 nan 0.000 0.583 374 S N -0.791 114.817 115.700 -0.154 0.000 2.685 374 S HA 0.832 5.302 4.470 -0.000 0.000 0.282 374 S C -1.623 172.925 174.600 -0.087 0.000 1.159 374 S CA -0.867 57.270 58.200 -0.105 0.000 0.833 374 S CB 2.490 65.638 63.200 -0.086 0.000 1.151 374 S HN 0.167 nan 8.310 nan 0.000 0.485 375 E N -0.777 119.380 120.200 -0.073 0.000 2.456 375 E HA 0.657 5.007 4.350 -0.000 0.000 0.276 375 E C 0.694 177.248 176.600 -0.076 0.000 0.981 375 E CA 0.033 56.390 56.400 -0.072 0.000 0.814 375 E CB 1.045 30.712 29.700 -0.055 0.000 1.382 375 E HN 1.298 nan 8.360 nan 0.000 0.459 376 G N 1.090 109.841 108.800 -0.080 0.000 2.611 376 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 376 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 376 G C 1.004 175.802 174.900 -0.169 0.000 1.233 376 G CA 1.781 46.834 45.100 -0.078 0.000 0.993 376 G HN 0.756 nan 8.290 nan 0.000 0.553 377 A N -0.843 121.919 122.820 -0.096 0.000 1.883 377 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 377 A C 2.569 180.024 177.584 -0.215 0.000 1.186 377 A CA 3.009 54.950 52.037 -0.160 0.000 0.624 377 A CB -0.441 18.655 19.000 0.160 0.000 0.822 377 A HN 0.891 nan 8.150 nan 0.000 0.444 378 I N 0.169 120.691 120.570 -0.081 0.000 2.208 378 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 378 I C 2.370 178.448 176.117 -0.064 0.000 1.097 378 I CA 2.125 63.406 61.300 -0.032 0.000 1.363 378 I CB -1.348 36.648 38.000 -0.006 0.000 1.051 378 I HN 0.475 nan 8.210 nan 0.000 0.413 379 K N 0.609 120.937 120.400 -0.119 0.000 2.026 379 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 379 K C 2.173 178.667 176.600 -0.177 0.000 1.048 379 K CA 1.281 57.497 56.287 -0.118 0.000 0.929 379 K CB 0.062 32.487 32.500 -0.125 0.000 0.713 379 K HN 0.242 nan 8.250 nan 0.000 0.439 380 Q N 0.621 120.199 119.800 -0.370 0.000 2.124 380 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 380 Q C 2.231 178.030 176.000 -0.334 0.000 0.977 380 Q CA 1.266 56.766 55.803 -0.505 0.000 0.850 380 Q CB -0.208 27.819 28.738 -1.185 0.000 0.901 380 Q HN 0.407 nan 8.270 nan 0.000 0.429 381 L N -0.020 121.028 121.223 -0.291 0.000 2.291 381 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 381 L C 2.317 179.149 176.870 -0.064 0.000 1.120 381 L CA 0.693 55.486 54.840 -0.079 0.000 0.799 381 L CB -0.468 41.596 42.059 0.008 0.000 0.925 381 L HN 0.091 nan 8.230 nan 0.000 0.446 382 A N 0.090 122.914 122.820 0.006 0.000 1.929 382 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 382 A C 2.331 179.912 177.584 -0.004 0.000 1.176 382 A CA 1.254 53.362 52.037 0.119 0.000 0.628 382 A CB -0.183 18.976 19.000 0.266 0.000 0.816 382 A HN 0.270 nan 8.150 nan 0.000 0.444 383 K N -0.407 119.985 120.400 -0.012 0.000 2.025 383 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 383 K C 1.948 178.561 176.600 0.021 0.000 1.049 383 K CA 1.169 57.462 56.287 0.011 0.000 0.933 383 K CB -0.376 32.130 32.500 0.011 0.000 0.714 383 K HN 0.429 nan 8.250 nan 0.000 0.438 384 L N 0.879 122.118 121.223 0.027 0.000 2.043 384 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 384 L C 2.479 179.324 176.870 -0.041 0.000 1.075 384 L CA 1.304 56.179 54.840 0.058 0.000 0.752 384 L CB -0.183 41.939 42.059 0.106 0.000 0.891 384 L HN 0.386 nan 8.230 nan 0.000 0.432 385 M N -0.702 118.780 119.600 -0.197 0.000 2.117 385 M HA -0.241 4.239 4.480 -0.000 0.000 0.262 385 M C 2.266 178.487 176.300 -0.131 0.000 1.065 385 M CA 1.799 56.885 55.300 -0.357 0.000 1.114 385 M CB -0.760 31.200 32.600 -1.067 0.000 1.361 385 M HN 0.287 nan 8.290 nan 0.000 0.408 386 L N -0.252 120.917 121.223 -0.089 0.000 2.156 386 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 386 L C 1.671 178.640 176.870 0.165 0.000 1.095 386 L CA 0.746 55.640 54.840 0.090 0.000 0.770 386 L CB -0.552 41.549 42.059 0.071 0.000 0.914 386 L HN 0.291 nan 8.230 nan 0.000 0.439 387 N N -1.230 117.550 118.700 0.134 0.000 2.422 387 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 387 N C 1.398 177.027 175.510 0.198 0.000 1.080 387 N CA 0.519 53.689 53.050 0.200 0.000 0.893 387 N CB 0.373 38.976 38.487 0.192 0.000 0.973 387 N HN 0.095 nan 8.380 nan 0.000 0.456 388 S N 0.262 116.019 115.700 0.095 0.000 2.539 388 S HA 0.153 4.623 4.470 -0.000 0.000 0.221 388 S C 1.506 176.067 174.600 -0.066 0.000 0.987 388 S CA -0.365 57.832 58.200 -0.005 0.000 0.929 388 S CB 0.456 63.634 63.200 -0.037 0.000 0.832 388 S HN 0.108 nan 8.310 nan 0.000 0.492 389 L N 1.988 123.219 121.223 0.013 0.000 2.095 389 L HA 0.036 4.376 4.340 -0.000 0.000 0.204 389 L C 2.070 178.918 176.870 -0.036 0.000 1.080 389 L CA 1.646 56.449 54.840 -0.062 0.000 0.759 389 L CB -0.967 41.052 42.059 -0.067 0.000 0.914 389 L HN 0.502 nan 8.230 nan 0.000 0.439 390 Y N -0.864 119.411 120.300 -0.043 0.000 2.165 390 Y HA -0.007 4.543 4.550 -0.000 0.000 0.286 390 Y C 2.123 178.037 175.900 0.024 0.000 1.155 390 Y CA 1.414 59.517 58.100 0.005 0.000 1.164 390 Y CB -1.504 36.853 38.460 -0.172 0.000 0.978 390 Y HN 0.063 nan 8.280 nan 0.000 0.513 391 G N 1.006 109.176 108.800 -1.050 0.000 2.448 391 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 391 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 391 G C 1.683 176.376 174.900 -0.346 0.000 1.127 391 G CA 0.658 45.287 45.100 -0.784 0.000 0.766 391 G HN 0.237 nan 8.290 nan 0.000 0.552 392 K N 0.140 120.358 120.400 -0.303 0.000 2.148 392 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 392 K C 2.044 178.479 176.600 -0.274 0.000 1.050 392 K CA 0.505 56.614 56.287 -0.296 0.000 0.942 392 K CB -0.438 31.835 32.500 -0.379 0.000 0.724 392 K HN 0.439 nan 8.250 nan 0.000 0.446 393 F N 0.516 120.396 119.950 -0.117 0.000 2.293 393 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 393 F C 1.768 177.505 175.800 -0.105 0.000 1.086 393 F CA 0.929 58.889 58.000 -0.067 0.000 1.375 393 F CB -0.051 38.931 39.000 -0.030 0.000 1.045 393 F HN -0.051 nan 8.300 nan 0.000 0.516 394 A N -0.208 122.600 122.820 -0.020 0.000 2.577 394 A HA 0.231 4.551 4.320 -0.000 0.000 0.280 394 A C 0.656 178.087 177.584 -0.254 0.000 1.331 394 A CA -0.148 51.752 52.037 -0.229 0.000 0.935 394 A CB -0.976 17.693 19.000 -0.552 0.000 1.082 394 A HN 0.130 nan 8.150 nan 0.000 0.525 395 S N 0.956 116.557 115.700 -0.165 0.000 2.525 395 S HA 0.073 4.543 4.470 -0.000 0.000 0.285 395 S C 0.124 174.644 174.600 -0.133 0.000 1.283 395 S CA -0.593 57.518 58.200 -0.148 0.000 1.072 395 S CB 0.315 63.440 63.200 -0.125 0.000 0.867 395 S HN 0.422 nan 8.310 nan 0.000 0.492 396 N N 3.646 122.269 118.700 -0.129 0.000 2.412 396 N HA 0.110 4.850 4.740 -0.000 0.000 0.258 396 N C -1.663 173.796 175.510 -0.084 0.000 1.236 396 N CA -1.563 51.422 53.050 -0.109 0.000 0.882 396 N CB 0.899 39.334 38.487 -0.088 0.000 1.066 396 N HN 0.397 nan 8.380 nan 0.000 0.465 397 P HA -0.034 nan 4.420 nan 0.000 0.223 397 P C -0.235 177.035 177.300 -0.050 0.000 1.151 397 P CA 0.745 63.810 63.100 -0.057 0.000 0.787 397 P CB 0.170 31.838 31.700 -0.055 0.000 0.788 398 D N 0.642 121.012 120.400 -0.051 0.000 2.359 398 D HA 0.024 4.664 4.640 -0.000 0.000 0.250 398 D C 0.723 176.997 176.300 -0.042 0.000 1.264 398 D CA 0.031 54.007 54.000 -0.040 0.000 0.911 398 D CB 0.785 41.565 40.800 -0.034 0.000 1.056 398 D HN -0.051 nan 8.370 nan 0.000 0.499 399 V N 1.320 121.209 119.914 -0.041 0.000 3.271 399 V HA 0.211 4.331 4.120 -0.000 0.000 0.327 399 V C 0.777 176.852 176.094 -0.033 0.000 1.389 399 V CA -0.554 61.716 62.300 -0.051 0.000 1.156 399 V CB -0.564 31.220 31.823 -0.065 0.000 1.103 399 V HN 0.317 nan 8.190 nan 0.000 0.453 400 T N 2.651 117.192 114.554 -0.022 0.000 2.905 400 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 400 T C 0.749 175.439 174.700 -0.017 0.000 1.024 400 T CA 1.232 63.324 62.100 -0.014 0.000 1.151 400 T CB 0.731 69.592 68.868 -0.013 0.000 0.987 400 T HN 0.812 nan 8.240 nan 0.000 0.535 401 G N 2.350 111.141 108.800 -0.015 0.000 3.209 401 G HA2 0.665 4.625 3.960 -0.000 0.000 0.236 401 G HA3 0.665 4.625 3.960 -0.000 0.000 0.236 401 G C -1.040 173.828 174.900 -0.053 0.000 1.329 401 G CA -0.894 44.189 45.100 -0.029 0.000 1.015 401 G HN 0.570 nan 8.290 nan 0.000 0.571 402 K N -0.846 119.505 120.400 -0.082 0.000 2.208 402 K HA 0.630 4.950 4.320 -0.000 0.000 0.247 402 K C -1.213 175.303 176.600 -0.141 0.000 0.953 402 K CA -0.628 55.613 56.287 -0.077 0.000 0.837 402 K CB 2.590 35.037 32.500 -0.089 0.000 1.131 402 K HN 0.155 nan 8.250 nan 0.000 0.431 403 V N 3.953 123.745 119.914 -0.204 0.000 2.409 403 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 403 V C -2.171 173.716 176.094 -0.344 0.000 1.020 403 V CA -1.927 60.017 62.300 -0.594 0.000 0.848 403 V CB 1.322 32.631 31.823 -0.857 0.000 0.990 403 V HN 0.727 nan 8.190 nan 0.000 0.430 404 P HA 0.442 nan 4.420 nan 0.000 0.282 404 P C -1.637 175.576 177.300 -0.144 0.000 1.249 404 P CA -0.209 62.678 63.100 -0.355 0.000 0.806 404 P CB 1.188 32.762 31.700 -0.211 0.000 0.984 405 Y N 0.104 120.211 120.300 -0.321 0.000 2.592 405 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 405 Y C -1.947 173.857 175.900 -0.161 0.000 1.136 405 Y CA -1.685 56.319 58.100 -0.159 0.000 1.042 405 Y CB 0.635 39.007 38.460 -0.147 0.000 1.325 405 Y HN 0.151 nan 8.280 nan 0.000 0.457 406 L N 4.580 125.751 121.223 -0.087 0.000 2.278 406 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 406 L C -0.099 176.694 176.870 -0.128 0.000 1.072 406 L CA -0.117 54.618 54.840 -0.176 0.000 0.819 406 L CB 0.316 42.347 42.059 -0.047 0.000 1.176 406 L HN 0.735 nan 8.230 nan 0.000 0.435 407 K N 2.679 122.900 120.400 -0.298 0.000 2.156 407 K HA -0.008 4.312 4.320 -0.000 0.000 0.242 407 K C 0.754 177.344 176.600 -0.017 0.000 1.033 407 K CA -0.236 55.989 56.287 -0.103 0.000 0.878 407 K CB 0.576 32.977 32.500 -0.165 0.000 1.057 407 K HN 0.536 nan 8.250 nan 0.000 0.505 408 E N 1.363 121.577 120.200 0.024 0.000 2.051 408 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 408 E C 1.344 177.938 176.600 -0.011 0.000 0.991 408 E CA 1.968 58.377 56.400 0.014 0.000 0.799 408 E CB -0.250 29.463 29.700 0.022 0.000 0.748 408 E HN 0.673 nan 8.360 nan 0.000 0.449 409 N N -1.344 117.343 118.700 -0.022 0.000 2.585 409 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 409 N C 1.034 176.516 175.510 -0.045 0.000 1.102 409 N CA 0.612 53.644 53.050 -0.030 0.000 0.920 409 N CB 0.040 38.507 38.487 -0.032 0.000 0.963 409 N HN 0.227 nan 8.380 nan 0.000 0.447 410 G N -0.648 108.118 108.800 -0.058 0.000 2.141 410 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.242 410 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.242 410 G C 0.017 174.854 174.900 -0.104 0.000 0.982 410 G CA 0.048 45.106 45.100 -0.070 0.000 0.662 410 G HN 0.777 nan 8.290 nan 0.000 0.527 411 A N -0.497 122.245 122.820 -0.130 0.000 2.313 411 A HA 0.888 5.208 4.320 -0.000 0.000 0.323 411 A C 0.329 177.766 177.584 -0.245 0.000 1.133 411 A CA -0.740 51.199 52.037 -0.164 0.000 0.847 411 A CB 1.000 19.921 19.000 -0.131 0.000 1.308 411 A HN 0.717 nan 8.150 nan 0.000 0.475 412 L N 1.015 122.078 121.223 -0.266 0.000 2.380 412 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 412 L C 0.831 177.357 176.870 -0.573 0.000 1.138 412 L CA -0.051 54.530 54.840 -0.432 0.000 0.832 412 L CB 1.024 42.878 42.059 -0.342 0.000 1.124 412 L HN 0.851 nan 8.230 nan 0.000 0.454 413 G N 1.921 110.124 108.800 -0.995 0.000 2.658 413 G HA2 0.748 4.708 3.960 -0.000 0.000 0.292 413 G HA3 0.748 4.708 3.960 -0.000 0.000 0.292 413 G C -1.555 172.745 174.900 -1.001 0.000 1.320 413 G CA -0.390 44.184 45.100 -0.878 0.000 0.933 413 G HN 0.304 nan 8.290 nan 0.000 0.476 414 F N -0.950 118.996 119.950 -0.007 0.000 2.603 414 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 414 F C 0.338 176.224 175.800 0.144 0.000 1.066 414 F CA -0.908 57.135 58.000 0.071 0.000 0.941 414 F CB 2.655 41.638 39.000 -0.029 0.000 1.291 414 F HN 0.203 nan 8.300 nan 0.000 0.472 415 R N 1.124 121.752 120.500 0.214 0.000 2.621 415 R HA 0.516 4.856 4.340 -0.000 0.000 0.284 415 R C -1.661 174.640 176.300 0.001 0.000 0.998 415 R CA -1.188 54.950 56.100 0.063 0.000 0.895 415 R CB 2.421 32.683 30.300 -0.064 0.000 1.195 415 R HN 0.514 nan 8.270 nan 0.000 0.450 416 L N 2.083 123.304 121.223 -0.003 0.000 2.540 416 L HA 0.177 4.517 4.340 -0.000 0.000 0.276 416 L C 0.481 177.319 176.870 -0.053 0.000 1.212 416 L CA 1.114 55.941 54.840 -0.023 0.000 0.893 416 L CB 0.593 42.644 42.059 -0.014 0.000 1.138 416 L HN 0.807 nan 8.230 nan 0.000 0.491 417 G N 3.715 112.478 108.800 -0.061 0.000 2.537 417 G HA2 0.306 4.266 3.960 -0.000 0.000 0.297 417 G HA3 0.306 4.266 3.960 -0.000 0.000 0.297 417 G C -0.591 174.294 174.900 -0.026 0.000 1.310 417 G CA -0.703 44.357 45.100 -0.066 0.000 1.027 417 G HN 0.613 nan 8.290 nan 0.000 0.505 418 E N 0.678 120.876 120.200 -0.004 0.000 2.392 418 E HA 0.056 4.406 4.350 -0.000 0.000 0.264 418 E C 0.205 176.808 176.600 0.006 0.000 1.024 418 E CA 0.201 56.605 56.400 0.007 0.000 0.903 418 E CB 0.912 30.627 29.700 0.025 0.000 0.963 418 E HN 0.432 nan 8.360 nan 0.000 0.432 419 E N 1.625 121.826 120.200 0.001 0.000 2.415 419 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 419 E C 0.041 176.642 176.600 0.002 0.000 0.995 419 E CA 0.569 56.968 56.400 -0.002 0.000 0.915 419 E CB 0.614 30.311 29.700 -0.004 0.000 0.951 419 E HN 0.336 nan 8.360 nan 0.000 0.449 420 E N 1.873 122.072 120.200 -0.002 0.000 2.340 420 E HA 0.347 4.697 4.350 -0.000 0.000 0.273 420 E C -1.408 175.186 176.600 -0.011 0.000 0.891 420 E CA -0.576 55.823 56.400 -0.002 0.000 0.757 420 E CB 1.781 31.485 29.700 0.006 0.000 1.231 420 E HN 0.319 nan 8.360 nan 0.000 0.439 421 T N 2.565 117.112 114.554 -0.011 0.000 2.907 421 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 421 T C -1.036 173.654 174.700 -0.017 0.000 1.043 421 T CA -0.951 61.139 62.100 -0.018 0.000 1.003 421 T CB 1.372 70.230 68.868 -0.016 0.000 1.084 421 T HN 0.507 nan 8.240 nan 0.000 0.483 422 K N 0.616 121.003 120.400 -0.022 0.000 2.435 422 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 422 K C -1.417 175.177 176.600 -0.011 0.000 0.954 422 K CA -0.996 55.281 56.287 -0.018 0.000 0.820 422 K CB 1.485 33.967 32.500 -0.031 0.000 1.292 422 K HN 0.253 nan 8.250 nan 0.000 0.436 423 D N 3.615 124.018 120.400 0.005 0.000 2.424 423 D HA 0.113 4.753 4.640 -0.000 0.000 0.244 423 D C -1.856 174.458 176.300 0.023 0.000 1.134 423 D CA -0.639 53.374 54.000 0.022 0.000 0.881 423 D CB 0.802 41.628 40.800 0.043 0.000 1.191 423 D HN 0.426 nan 8.370 nan 0.000 0.445 424 P HA 0.022 nan 4.420 nan 0.000 0.274 424 P C 0.626 177.978 177.300 0.087 0.000 1.237 424 P CA -0.446 62.669 63.100 0.025 0.000 0.793 424 P CB 1.215 32.920 31.700 0.007 0.000 0.977 425 V N 0.805 120.774 119.914 0.092 0.000 2.300 425 V HA -0.043 4.077 4.120 -0.000 0.000 0.233 425 V C 0.436 176.731 176.094 0.335 0.000 1.052 425 V CA 1.415 63.823 62.300 0.181 0.000 1.026 425 V CB -0.961 30.908 31.823 0.076 0.000 0.661 425 V HN 0.619 nan 8.190 nan 0.000 0.470 426 Y N -0.409 119.995 120.300 0.174 0.000 2.574 426 Y HA 0.245 4.795 4.550 -0.000 0.000 0.299 426 Y C 0.991 176.996 175.900 0.175 0.000 1.130 426 Y CA -0.381 57.841 58.100 0.203 0.000 1.368 426 Y CB 0.362 38.957 38.460 0.224 0.000 1.129 426 Y HN 0.153 nan 8.280 nan 0.000 0.540 427 T N 3.284 117.741 114.554 -0.161 0.000 2.699 427 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 427 T C -0.968 173.625 174.700 -0.179 0.000 1.036 427 T CA 2.057 64.066 62.100 -0.152 0.000 1.147 427 T CB -0.604 68.167 68.868 -0.162 0.000 0.862 427 T HN 0.404 nan 8.240 nan 0.000 0.446 428 P HA -0.109 nan 4.420 nan 0.000 0.217 428 P C 1.588 178.857 177.300 -0.050 0.000 1.151 428 P CA 0.953 63.850 63.100 -0.338 0.000 0.849 428 P CB -0.092 31.144 31.700 -0.773 0.000 0.787 429 M N -0.457 119.115 119.600 -0.047 0.000 2.117 429 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 429 M C 1.963 178.317 176.300 0.089 0.000 1.065 429 M CA 2.100 57.412 55.300 0.019 0.000 1.114 429 M CB -1.631 30.764 32.600 -0.342 0.000 1.361 429 M HN -0.114 nan 8.290 nan 0.000 0.408 430 G N -1.046 107.845 108.800 0.152 0.000 2.402 430 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 430 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 430 G C 1.484 176.616 174.900 0.386 0.000 1.162 430 G CA 1.009 46.299 45.100 0.316 0.000 0.777 430 G HN 0.392 nan 8.290 nan 0.000 0.539 431 V N 0.328 120.434 119.914 0.321 0.000 2.252 431 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 431 V C 2.518 178.582 176.094 -0.051 0.000 1.056 431 V CA 1.921 64.308 62.300 0.144 0.000 1.022 431 V CB -0.578 31.254 31.823 0.015 0.000 0.641 431 V HN 0.351 nan 8.190 nan 0.000 0.445 432 F N -0.955 119.000 119.950 0.008 0.000 2.367 432 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 432 F C 2.076 177.983 175.800 0.180 0.000 1.094 432 F CA 1.046 59.057 58.000 0.020 0.000 1.409 432 F CB -0.365 38.663 39.000 0.046 0.000 1.064 432 F HN 0.071 nan 8.300 nan 0.000 0.528 433 I N -0.275 120.499 120.570 0.340 0.000 2.202 433 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 433 I C 2.576 178.870 176.117 0.296 0.000 1.091 433 I CA 1.839 63.330 61.300 0.318 0.000 1.368 433 I CB -0.719 37.404 38.000 0.205 0.000 1.058 433 I HN 0.194 nan 8.210 nan 0.000 0.410 434 T N -1.016 113.660 114.554 0.203 0.000 2.951 434 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 434 T C 1.942 176.679 174.700 0.061 0.000 1.073 434 T CA 0.822 63.026 62.100 0.174 0.000 1.134 434 T CB -0.308 68.558 68.868 -0.004 0.000 0.884 434 T HN 0.305 nan 8.240 nan 0.000 0.479 435 A N 0.628 123.416 122.820 -0.054 0.000 1.898 435 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 435 A C 2.082 179.605 177.584 -0.102 0.000 1.181 435 A CA 0.979 52.899 52.037 -0.195 0.000 0.620 435 A CB -1.297 17.426 19.000 -0.462 0.000 0.819 435 A HN 0.727 nan 8.150 nan 0.000 0.442 436 W N -0.374 120.947 121.300 0.035 0.000 2.402 436 W HA 0.030 4.690 4.660 -0.000 0.000 0.286 436 W C 2.669 179.235 176.519 0.078 0.000 1.221 436 W CA 0.913 58.300 57.345 0.070 0.000 1.257 436 W CB 0.087 29.592 29.460 0.075 0.000 1.120 436 W HN 0.406 nan 8.180 nan 0.000 0.551 437 A N 0.521 123.487 122.820 0.244 0.000 1.898 437 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 437 A C 1.950 179.571 177.584 0.062 0.000 1.181 437 A CA 1.310 53.380 52.037 0.055 0.000 0.620 437 A CB -0.631 18.296 19.000 -0.122 0.000 0.819 437 A HN 0.231 nan 8.150 nan 0.000 0.442 438 R N -2.062 118.479 120.500 0.068 0.000 2.081 438 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 438 R C 2.157 178.433 176.300 -0.040 0.000 1.131 438 R CA 1.738 57.842 56.100 0.007 0.000 0.960 438 R CB -0.579 29.698 30.300 -0.038 0.000 0.856 438 R HN 0.702 nan 8.270 nan 0.000 0.436 439 Y N 1.733 121.979 120.300 -0.090 0.000 2.207 439 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 439 Y C 2.230 178.152 175.900 0.036 0.000 1.156 439 Y CA 1.867 59.925 58.100 -0.071 0.000 1.182 439 Y CB -0.291 38.147 38.460 -0.036 0.000 0.979 439 Y HN -0.059 nan 8.280 nan 0.000 0.521 440 T N -0.699 113.965 114.554 0.182 0.000 2.708 440 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 440 T C 1.760 176.575 174.700 0.192 0.000 1.037 440 T CA 2.111 64.302 62.100 0.151 0.000 1.146 440 T CB -0.561 68.373 68.868 0.110 0.000 0.865 440 T HN 0.392 nan 8.240 nan 0.000 0.435 441 T N 1.904 116.562 114.554 0.172 0.000 2.770 441 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 441 T C 2.022 176.752 174.700 0.050 0.000 1.039 441 T CA 0.750 63.029 62.100 0.299 0.000 1.142 441 T CB -0.338 68.697 68.868 0.278 0.000 0.868 441 T HN 0.300 nan 8.240 nan 0.000 0.435 442 I N 1.942 122.399 120.570 -0.188 0.000 2.226 442 I HA -0.190 3.979 4.170 -0.000 0.000 0.245 442 I C 2.934 178.894 176.117 -0.261 0.000 1.100 442 I CA 1.600 62.674 61.300 -0.376 0.000 1.374 442 I CB -0.820 36.767 38.000 -0.689 0.000 1.057 442 I HN 0.411 nan 8.210 nan 0.000 0.413 443 T N -0.856 113.508 114.554 -0.316 0.000 2.867 443 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 443 T C 1.970 176.552 174.700 -0.197 0.000 1.057 443 T CA 0.935 62.864 62.100 -0.285 0.000 1.136 443 T CB -0.350 68.231 68.868 -0.478 0.000 0.874 443 T HN 0.336 nan 8.240 nan 0.000 0.466 444 A N 1.801 124.516 122.820 -0.175 0.000 1.897 444 A HA 0.476 4.795 4.320 -0.000 0.000 0.215 444 A C 2.828 180.225 177.584 -0.311 0.000 1.181 444 A CA 1.554 53.411 52.037 -0.300 0.000 0.620 444 A CB -1.364 17.334 19.000 -0.504 0.000 0.821 444 A HN 0.716 nan 8.150 nan 0.000 0.443 445 A N -0.802 121.893 122.820 -0.209 0.000 1.902 445 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 445 A C 2.154 179.704 177.584 -0.057 0.000 1.181 445 A CA 2.145 54.117 52.037 -0.108 0.000 0.623 445 A CB -0.521 18.489 19.000 0.018 0.000 0.818 445 A HN 0.517 nan 8.150 nan 0.000 0.443 446 Q N 0.039 119.794 119.800 -0.076 0.000 2.124 446 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 446 Q C 1.885 177.811 176.000 -0.122 0.000 0.977 446 Q CA 1.990 57.743 55.803 -0.083 0.000 0.850 446 Q CB -0.649 28.024 28.738 -0.108 0.000 0.901 446 Q HN 0.554 nan 8.270 nan 0.000 0.429 447 A N -1.301 121.433 122.820 -0.144 0.000 2.121 447 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 447 A C 1.545 179.056 177.584 -0.123 0.000 1.154 447 A CA 1.146 53.094 52.037 -0.148 0.000 0.679 447 A CB -0.313 18.586 19.000 -0.169 0.000 0.795 447 A HN 0.492 nan 8.150 nan 0.000 0.458 448 C N -1.751 117.484 119.300 -0.109 0.000 2.742 448 C HA 0.291 4.751 4.460 -0.000 0.000 0.283 448 C C 1.517 176.503 174.990 -0.006 0.000 1.451 448 C CA -0.806 58.160 59.018 -0.087 0.000 1.785 448 C CB -2.385 25.261 27.740 -0.157 0.000 2.664 448 C HN 0.681 nan 8.230 nan 0.000 0.544 449 Y N 3.574 123.813 120.300 -0.101 0.000 2.181 449 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 449 Y C 2.263 178.167 175.900 0.006 0.000 1.179 449 Y CA 2.508 60.575 58.100 -0.055 0.000 1.179 449 Y CB -0.068 38.305 38.460 -0.145 0.000 0.973 449 Y HN 0.543 nan 8.280 nan 0.000 0.519 450 D N -0.669 119.746 120.400 0.026 0.000 2.310 450 D HA -0.162 4.478 4.640 -0.000 0.000 0.212 450 D C 1.491 177.783 176.300 -0.012 0.000 0.965 450 D CA 1.224 55.218 54.000 -0.010 0.000 0.879 450 D CB -0.321 40.494 40.800 0.026 0.000 0.921 450 D HN 0.449 nan 8.370 nan 0.000 0.510 451 R N -0.921 119.570 120.500 -0.016 0.000 2.487 451 R HA 0.256 4.596 4.340 -0.000 0.000 0.272 451 R C 0.184 176.468 176.300 -0.026 0.000 0.928 451 R CA -0.718 55.386 56.100 0.008 0.000 1.077 451 R CB 0.685 30.979 30.300 -0.010 0.000 1.265 451 R HN 0.034 nan 8.270 nan 0.000 0.537 452 I N 1.485 122.034 120.570 -0.034 0.000 2.668 452 I HA -0.073 4.097 4.170 -0.000 0.000 0.285 452 I C 0.872 176.924 176.117 -0.108 0.000 1.168 452 I CA 0.529 61.814 61.300 -0.024 0.000 1.424 452 I CB 0.488 38.538 38.000 0.082 0.000 1.377 452 I HN 0.097 nan 8.210 nan 0.000 0.560 453 I N 6.943 127.340 120.570 -0.289 0.000 3.136 453 I HA 0.141 4.311 4.170 -0.000 0.000 0.262 453 I C -0.467 175.359 176.117 -0.484 0.000 1.132 453 I CA -0.079 60.813 61.300 -0.681 0.000 1.450 453 I CB 0.076 37.492 38.000 -0.973 0.000 1.315 453 I HN 0.548 nan 8.210 nan 0.000 0.460 454 Y N 0.169 120.167 120.300 -0.503 0.000 2.581 454 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 454 Y C -1.577 174.173 175.900 -0.250 0.000 1.108 454 Y CA -1.561 56.242 58.100 -0.494 0.000 1.033 454 Y CB 1.756 39.742 38.460 -0.791 0.000 1.318 454 Y HN -0.074 nan 8.280 nan 0.000 0.459 455 C N 3.210 122.071 119.300 -0.732 0.000 2.626 455 C HA 0.605 5.065 4.460 -0.000 0.000 0.310 455 C C -1.450 173.093 174.990 -0.744 0.000 1.191 455 C CA -0.641 58.111 59.018 -0.443 0.000 1.517 455 C CB 1.444 29.217 27.740 0.055 0.000 2.102 455 C HN 0.763 nan 8.230 nan 0.000 0.479 456 D N 1.000 121.202 120.400 -0.330 0.000 2.328 456 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 456 D C 0.696 177.028 176.300 0.054 0.000 1.324 456 D CA 0.343 54.240 54.000 -0.171 0.000 0.966 456 D CB 0.744 41.495 40.800 -0.082 0.000 1.324 456 D HN 0.744 nan 8.370 nan 0.000 0.549 457 T N 2.059 116.667 114.554 0.090 0.000 13.157 457 T HA -0.321 4.029 4.350 -0.000 0.000 0.419 457 T C 0.706 175.446 174.700 0.067 0.000 1.441 457 T CA 2.091 64.258 62.100 0.112 0.000 2.364 457 T CB -1.106 67.834 68.868 0.120 0.000 2.813 457 T HN 0.606 nan 8.240 nan 0.000 0.644 458 D N 1.950 122.387 120.400 0.062 0.000 2.501 458 D HA 0.395 5.035 4.640 -0.000 0.000 0.224 458 D C 0.098 176.506 176.300 0.180 0.000 1.202 458 D CA 0.477 54.475 54.000 -0.003 0.000 0.829 458 D CB 0.058 40.788 40.800 -0.117 0.000 1.023 458 D HN 0.758 nan 8.370 nan 0.000 0.499 459 S N 0.163 116.062 115.700 0.332 0.000 2.540 459 S HA 0.715 5.185 4.470 -0.000 0.000 0.275 459 S C -0.340 174.531 174.600 0.451 0.000 1.123 459 S CA -1.061 57.446 58.200 0.512 0.000 0.907 459 S CB 1.638 65.120 63.200 0.470 0.000 1.081 459 S HN 0.340 nan 8.310 nan 0.000 0.476 460 I N -0.594 120.278 120.570 0.504 0.000 2.569 460 I HA 0.627 4.797 4.170 -0.000 0.000 0.296 460 I C -1.022 175.412 176.117 0.528 0.000 1.028 460 I CA -0.914 60.569 61.300 0.306 0.000 1.082 460 I CB 1.824 39.833 38.000 0.015 0.000 1.264 460 I HN 0.751 nan 8.210 nan 0.000 0.429 461 H N 5.947 125.106 119.070 0.149 0.000 2.505 461 H HA 0.644 5.200 4.556 -0.000 0.000 0.338 461 H C -0.929 174.413 175.328 0.023 0.000 1.057 461 H CA -0.907 55.231 56.048 0.149 0.000 1.202 461 H CB 2.249 32.102 29.762 0.152 0.000 1.466 461 H HN 0.395 nan 8.280 nan 0.000 0.499 462 L N 1.929 123.242 121.223 0.150 0.000 2.319 462 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 462 L C 0.704 177.551 176.870 -0.040 0.000 1.011 462 L CA -1.106 53.747 54.840 0.021 0.000 0.818 462 L CB 2.114 44.204 42.059 0.051 0.000 1.316 462 L HN 0.621 nan 8.230 nan 0.000 0.432 463 T N -1.423 113.093 114.554 -0.063 0.000 2.882 463 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 463 T C 0.365 175.037 174.700 -0.046 0.000 1.014 463 T CA 0.168 62.246 62.100 -0.035 0.000 1.049 463 T CB 1.499 70.394 68.868 0.046 0.000 1.001 463 T HN 1.182 nan 8.240 nan 0.000 0.525 464 G N 0.731 109.498 108.800 -0.056 0.000 2.781 464 G HA2 0.008 3.968 3.960 -0.000 0.000 0.683 464 G HA3 0.008 3.968 3.960 -0.000 0.000 0.683 464 G C 0.353 175.188 174.900 -0.109 0.000 1.390 464 G CA 0.309 45.376 45.100 -0.055 0.000 0.850 464 G HN 1.901 nan 8.290 nan 0.000 0.557 465 T N -2.706 111.797 114.554 -0.084 0.000 3.043 465 T HA 0.420 4.770 4.350 -0.000 0.000 0.272 465 T C 0.321 174.963 174.700 -0.097 0.000 0.990 465 T CA 0.685 62.722 62.100 -0.105 0.000 0.897 465 T CB 0.513 69.341 68.868 -0.066 0.000 1.111 465 T HN 0.551 nan 8.240 nan 0.000 0.529 466 E N 1.491 121.654 120.200 -0.061 0.000 2.301 466 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 466 E C -0.094 176.491 176.600 -0.024 0.000 1.030 466 E CA -0.764 55.611 56.400 -0.042 0.000 0.852 466 E CB 1.569 31.255 29.700 -0.024 0.000 1.060 466 E HN 0.496 nan 8.360 nan 0.000 0.401 467 I N 4.124 124.692 120.570 -0.003 0.000 2.452 467 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 467 I C -1.919 174.193 176.117 -0.009 0.000 1.079 467 I CA -1.714 59.625 61.300 0.065 0.000 1.387 467 I CB 0.364 38.419 38.000 0.093 0.000 1.404 467 I HN 0.061 nan 8.210 nan 0.000 0.522 468 P HA -0.058 nan 4.420 nan 0.000 0.263 468 P C 0.561 177.802 177.300 -0.099 0.000 1.195 468 P CA 0.060 63.098 63.100 -0.102 0.000 0.762 468 P CB 0.519 32.115 31.700 -0.173 0.000 0.799 469 D N 2.960 123.321 120.400 -0.066 0.000 2.182 469 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 469 D C 1.424 177.684 176.300 -0.067 0.000 0.986 469 D CA 1.436 55.406 54.000 -0.051 0.000 0.847 469 D CB 0.282 41.061 40.800 -0.035 0.000 0.942 469 D HN 0.208 nan 8.370 nan 0.000 0.467 470 V N 0.220 120.079 119.914 -0.091 0.000 3.078 470 V HA -0.106 4.014 4.120 -0.000 0.000 0.265 470 V C 2.095 178.111 176.094 -0.131 0.000 1.122 470 V CA 1.335 63.575 62.300 -0.101 0.000 1.141 470 V CB -1.027 30.729 31.823 -0.113 0.000 0.735 470 V HN 0.422 nan 8.190 nan 0.000 0.498 471 I N -4.853 115.617 120.570 -0.167 0.000 4.240 471 I HA 0.333 4.503 4.170 -0.000 0.000 0.331 471 I C 1.920 177.969 176.117 -0.113 0.000 1.381 471 I CA -0.195 60.983 61.300 -0.203 0.000 1.136 471 I CB -0.117 37.635 38.000 -0.413 0.000 1.137 471 I HN -0.076 nan 8.210 nan 0.000 0.411 472 K N 1.884 122.246 120.400 -0.062 0.000 2.089 472 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 472 K C 1.260 177.892 176.600 0.054 0.000 1.048 472 K CA 2.270 58.562 56.287 0.008 0.000 0.926 472 K CB -0.259 32.249 32.500 0.013 0.000 0.714 472 K HN 0.455 nan 8.250 nan 0.000 0.448 473 D N 0.886 121.305 120.400 0.033 0.000 2.182 473 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 473 D C 1.587 177.941 176.300 0.090 0.000 0.986 473 D CA 1.198 55.236 54.000 0.063 0.000 0.847 473 D CB -0.026 40.789 40.800 0.025 0.000 0.942 473 D HN 0.439 nan 8.370 nan 0.000 0.467 474 I N -1.711 118.879 120.570 0.034 0.000 3.889 474 I HA 0.204 4.374 4.170 -0.000 0.000 0.332 474 I C -0.245 176.025 176.117 0.255 0.000 1.493 474 I CA -0.349 60.939 61.300 -0.021 0.000 1.158 474 I CB 0.489 38.457 38.000 -0.053 0.000 1.117 474 I HN -0.377 nan 8.210 nan 0.000 0.411 475 V N 1.992 122.096 119.914 0.316 0.000 2.513 475 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 475 V C -0.654 175.661 176.094 0.368 0.000 1.035 475 V CA -0.209 62.313 62.300 0.370 0.000 0.889 475 V CB 1.803 33.793 31.823 0.278 0.000 0.988 475 V HN 0.381 nan 8.190 nan 0.000 0.440 476 D N 4.361 124.963 120.400 0.336 0.000 2.706 476 D HA 0.292 4.932 4.640 -0.000 0.000 0.225 476 D C -2.518 173.871 176.300 0.148 0.000 1.241 476 D CA -1.112 52.993 54.000 0.175 0.000 0.784 476 D CB 3.176 43.981 40.800 0.009 0.000 1.521 476 D HN 0.137 nan 8.370 nan 0.000 0.461 477 P HA -0.049 nan 4.420 nan 0.000 0.218 477 P C 0.434 177.757 177.300 0.038 0.000 1.149 477 P CA 1.788 64.928 63.100 0.067 0.000 0.817 477 P CB 0.247 31.970 31.700 0.038 0.000 0.785 478 K N -3.567 116.835 120.400 0.002 0.000 2.608 478 K HA 0.165 4.485 4.320 -0.000 0.000 0.209 478 K C 0.294 176.857 176.600 -0.061 0.000 1.369 478 K CA -0.427 55.847 56.287 -0.020 0.000 1.029 478 K CB 0.111 32.595 32.500 -0.027 0.000 1.139 478 K HN -0.180 nan 8.250 nan 0.000 0.623 479 K N 2.243 122.570 120.400 -0.122 0.000 2.447 479 K HA 0.060 4.380 4.320 -0.000 0.000 0.281 479 K C -0.188 176.352 176.600 -0.101 0.000 1.031 479 K CA -0.454 55.696 56.287 -0.229 0.000 1.019 479 K CB 0.418 32.553 32.500 -0.607 0.000 0.918 479 K HN 0.158 nan 8.250 nan 0.000 0.476 480 L N 5.037 126.212 121.223 -0.080 0.000 2.628 480 L HA 0.016 4.356 4.340 -0.000 0.000 0.274 480 L C 1.116 178.040 176.870 0.088 0.000 1.209 480 L CA 2.117 56.939 54.840 -0.030 0.000 0.930 480 L CB 0.038 42.028 42.059 -0.116 0.000 1.183 480 L HN 0.982 nan 8.230 nan 0.000 0.492 481 G N 2.337 111.160 108.800 0.037 0.000 2.225 481 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 481 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 481 G C 0.337 175.238 174.900 0.002 0.000 0.988 481 G CA 0.382 45.486 45.100 0.005 0.000 0.625 481 G HN 0.631 nan 8.290 nan 0.000 0.527 482 Y N -1.115 119.122 120.300 -0.106 0.000 2.340 482 Y HA 0.544 5.094 4.550 -0.000 0.000 0.327 482 Y C 0.601 176.451 175.900 -0.083 0.000 1.321 482 Y CA -1.050 57.032 58.100 -0.030 0.000 1.433 482 Y CB 0.605 39.102 38.460 0.061 0.000 1.373 482 Y HN 0.142 nan 8.280 nan 0.000 0.538 483 W N 0.836 122.264 121.300 0.214 0.000 2.390 483 W HA 0.622 5.282 4.660 -0.000 0.000 0.312 483 W C -0.645 176.054 176.519 0.301 0.000 1.123 483 W CA -0.505 56.966 57.345 0.210 0.000 1.202 483 W CB 1.076 30.610 29.460 0.122 0.000 1.251 483 W HN 0.377 nan 8.180 nan 0.000 0.511 484 A N 2.320 125.441 122.820 0.503 0.000 2.317 484 A HA 0.333 4.653 4.320 -0.000 0.000 0.327 484 A C -1.022 176.808 177.584 0.410 0.000 1.178 484 A CA -0.743 51.526 52.037 0.386 0.000 0.817 484 A CB 0.364 19.490 19.000 0.209 0.000 1.189 484 A HN 0.620 nan 8.150 nan 0.000 0.489 485 H N 1.662 120.818 119.070 0.143 0.000 3.215 485 H HA 0.076 4.632 4.556 -0.000 0.000 0.253 485 H C 0.973 176.211 175.328 -0.150 0.000 1.102 485 H CA 0.741 56.629 56.048 -0.266 0.000 1.482 485 H CB 0.343 29.957 29.762 -0.246 0.000 1.542 485 H HN 0.863 nan 8.280 nan 0.000 0.498 486 E N 3.203 123.351 120.200 -0.086 0.000 2.033 486 E HA -0.043 4.307 4.350 -0.000 0.000 0.189 486 E C -0.128 176.324 176.600 -0.247 0.000 0.979 486 E CA 1.021 57.360 56.400 -0.102 0.000 0.802 486 E CB 0.324 30.040 29.700 0.026 0.000 0.763 486 E HN 0.661 nan 8.360 nan 0.000 0.449 487 S N -1.505 114.036 115.700 -0.264 0.000 2.643 487 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 487 S C -0.850 173.693 174.600 -0.095 0.000 1.166 487 S CA -0.943 57.127 58.200 -0.216 0.000 0.815 487 S CB 2.161 65.329 63.200 -0.054 0.000 1.139 487 S HN -0.006 nan 8.310 nan 0.000 0.472 488 T N 2.080 116.629 114.554 -0.009 0.000 2.916 488 T HA 0.678 5.028 4.350 -0.000 0.000 0.298 488 T C -1.314 173.410 174.700 0.040 0.000 1.031 488 T CA -0.551 61.558 62.100 0.015 0.000 0.993 488 T CB 0.724 69.685 68.868 0.154 0.000 1.045 488 T HN 0.705 nan 8.240 nan 0.000 0.454 489 F N 0.837 120.763 119.950 -0.040 0.000 2.532 489 F HA 0.712 5.239 4.527 -0.000 0.000 0.321 489 F C 1.065 176.644 175.800 -0.369 0.000 1.089 489 F CA -1.528 56.309 58.000 -0.271 0.000 0.926 489 F CB 1.054 39.962 39.000 -0.153 0.000 1.168 489 F HN 0.276 nan 8.300 nan 0.000 0.459 490 K N 1.526 121.634 120.400 -0.487 0.000 2.026 490 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 490 K C 0.107 176.730 176.600 0.039 0.000 1.048 490 K CA 1.526 57.599 56.287 -0.356 0.000 0.929 490 K CB 0.020 32.227 32.500 -0.488 0.000 0.713 490 K HN 1.017 nan 8.250 nan 0.000 0.439 491 R N -2.617 117.970 120.500 0.145 0.000 2.733 491 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 491 R C -1.499 174.908 176.300 0.178 0.000 1.029 491 R CA -0.733 55.488 56.100 0.201 0.000 0.888 491 R CB 1.104 31.382 30.300 -0.036 0.000 1.251 491 R HN -0.027 nan 8.270 nan 0.000 0.464 492 A N 0.654 123.581 122.820 0.178 0.000 2.581 492 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 492 A C -1.706 175.924 177.584 0.077 0.000 1.119 492 A CA -0.887 51.113 52.037 -0.061 0.000 0.670 492 A CB 2.180 20.702 19.000 -0.797 0.000 1.280 492 A HN 0.696 nan 8.150 nan 0.000 0.425 493 K N 0.671 120.944 120.400 -0.212 0.000 2.619 493 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 493 K C -2.326 174.230 176.600 -0.073 0.000 0.987 493 K CA -0.302 55.971 56.287 -0.022 0.000 0.844 493 K CB 1.058 33.551 32.500 -0.011 0.000 1.237 493 K HN 0.609 nan 8.250 nan 0.000 0.447 494 Y N 4.654 124.961 120.300 0.011 0.000 2.331 494 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 494 Y C 0.881 176.783 175.900 0.004 0.000 0.976 494 Y CA -0.724 57.371 58.100 -0.007 0.000 1.137 494 Y CB 1.340 39.687 38.460 -0.189 0.000 1.172 494 Y HN 0.442 nan 8.280 nan 0.000 0.478 495 L N 1.778 123.076 121.223 0.124 0.000 2.286 495 L HA 0.393 4.733 4.340 -0.000 0.000 0.203 495 L C 0.737 177.618 176.870 0.019 0.000 1.068 495 L CA 0.510 55.343 54.840 -0.012 0.000 0.811 495 L CB 0.222 42.150 42.059 -0.218 0.000 0.989 495 L HN 0.508 nan 8.230 nan 0.000 0.467 496 R N -1.208 119.329 120.500 0.062 0.000 2.844 496 R HA 0.317 4.657 4.340 -0.000 0.000 0.264 496 R C -1.052 175.347 176.300 0.166 0.000 1.077 496 R CA -0.816 55.335 56.100 0.085 0.000 0.953 496 R CB 1.199 31.534 30.300 0.058 0.000 1.272 496 R HN -0.046 nan 8.270 nan 0.000 0.447 497 Q N 1.875 121.797 119.800 0.203 0.000 2.300 497 Q HA 0.033 4.373 4.340 -0.000 0.000 0.280 497 Q C -0.515 175.672 176.000 0.310 0.000 1.033 497 Q CA 0.805 56.809 55.803 0.335 0.000 0.903 497 Q CB 0.376 29.253 28.738 0.232 0.000 1.195 497 Q HN 0.416 nan 8.270 nan 0.000 0.386 498 K N -0.020 120.653 120.400 0.455 0.000 3.088 498 K HA -0.175 4.144 4.320 -0.000 0.000 0.273 498 K C -0.844 175.854 176.600 0.163 0.000 1.111 498 K CA 0.844 57.329 56.287 0.329 0.000 0.803 498 K CB -1.899 30.740 32.500 0.231 0.000 1.226 498 K HN 0.611 nan 8.250 nan 0.000 0.485 499 T N 0.580 115.241 114.554 0.178 0.000 3.089 499 T HA 0.481 4.831 4.350 -0.000 0.000 0.340 499 T C -1.012 173.802 174.700 0.190 0.000 1.008 499 T CA -0.784 61.389 62.100 0.122 0.000 1.096 499 T CB 0.313 69.257 68.868 0.127 0.000 1.024 499 T HN 0.322 nan 8.240 nan 0.000 0.477 500 Y N 1.140 121.371 120.300 -0.116 0.000 2.713 500 Y HA 0.810 5.360 4.550 -0.000 0.000 0.335 500 Y C -1.860 173.551 175.900 -0.814 0.000 1.222 500 Y CA -1.970 55.872 58.100 -0.429 0.000 1.061 500 Y CB 0.985 38.872 38.460 -0.955 0.000 1.314 500 Y HN 0.530 nan 8.280 nan 0.000 0.453 501 I N -0.145 119.927 120.570 -0.830 0.000 2.769 501 I HA 0.832 5.002 4.170 -0.000 0.000 0.298 501 I C -1.580 174.096 176.117 -0.735 0.000 1.128 501 I CA -1.166 59.514 61.300 -1.032 0.000 1.031 501 I CB 2.644 39.787 38.000 -1.429 0.000 1.235 501 I HN 0.846 nan 8.210 nan 0.000 0.423 502 Q N 2.546 121.996 119.800 -0.583 0.000 2.511 502 Q HA 0.470 4.810 4.340 -0.000 0.000 0.289 502 Q C -1.853 174.116 176.000 -0.053 0.000 1.021 502 Q CA -0.966 54.641 55.803 -0.326 0.000 0.785 502 Q CB 2.812 31.282 28.738 -0.447 0.000 1.472 502 Q HN 0.521 nan 8.270 nan 0.000 0.411 503 D N 1.699 122.144 120.400 0.074 0.000 2.462 503 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 503 D C -0.467 175.777 176.300 -0.094 0.000 1.117 503 D CA -0.204 53.833 54.000 0.063 0.000 0.900 503 D CB 0.907 41.716 40.800 0.014 0.000 1.039 503 D HN 0.326 nan 8.370 nan 0.000 0.516 504 I N 1.834 122.365 120.570 -0.066 0.000 2.575 504 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 504 I C 0.571 176.609 176.117 -0.130 0.000 1.085 504 I CA -0.423 60.831 61.300 -0.076 0.000 1.403 504 I CB -0.045 37.952 38.000 -0.005 0.000 1.409 504 I HN 0.180 nan 8.210 nan 0.000 0.557 505 Y N 5.305 125.576 120.300 -0.048 0.000 2.335 505 Y HA 0.316 4.866 4.550 -0.000 0.000 0.331 505 Y C 0.611 176.510 175.900 -0.001 0.000 1.094 505 Y CA -0.255 57.784 58.100 -0.103 0.000 1.253 505 Y CB 0.912 39.264 38.460 -0.179 0.000 1.203 505 Y HN 0.373 nan 8.280 nan 0.000 0.508 506 M N 3.214 122.954 119.600 0.233 0.000 2.691 506 M HA 0.490 4.970 4.480 -0.000 0.000 0.293 506 M C -1.121 175.280 176.300 0.169 0.000 1.259 506 M CA -1.069 54.324 55.300 0.155 0.000 0.827 506 M CB 2.683 35.345 32.600 0.104 0.000 1.753 506 M HN 0.635 nan 8.290 nan 0.000 0.465 507 K N -0.357 120.103 120.400 0.098 0.000 2.551 507 K HA 0.620 4.940 4.320 -0.000 0.000 0.269 507 K C -1.400 175.225 176.600 0.041 0.000 0.949 507 K CA -0.813 55.517 56.287 0.071 0.000 0.849 507 K CB 2.187 34.720 32.500 0.055 0.000 1.411 507 K HN 0.556 nan 8.250 nan 0.000 0.432 508 E N 1.703 121.919 120.200 0.027 0.000 2.089 508 E HA 0.263 4.613 4.350 -0.000 0.000 0.284 508 E C -1.041 175.563 176.600 0.008 0.000 1.023 508 E CA -0.885 55.525 56.400 0.017 0.000 0.819 508 E CB 1.771 31.479 29.700 0.013 0.000 1.076 508 E HN 0.247 nan 8.360 nan 0.000 0.396 509 V N 4.469 124.386 119.914 0.005 0.000 2.409 509 V HA 0.079 4.199 4.120 -0.000 0.000 0.290 509 V C -0.523 175.570 176.094 -0.002 0.000 1.017 509 V CA -0.817 61.483 62.300 0.000 0.000 0.841 509 V CB 1.313 33.135 31.823 -0.001 0.000 1.003 509 V HN 0.781 nan 8.190 nan 0.000 0.426 510 D N 4.538 124.936 120.400 -0.004 0.000 2.746 510 D HA -0.190 4.450 4.640 -0.000 0.000 0.241 510 D C 1.338 177.635 176.300 -0.004 0.000 1.140 510 D CA 1.401 55.398 54.000 -0.005 0.000 0.707 510 D CB -1.004 39.791 40.800 -0.007 0.000 1.034 510 D HN 1.322 nan 8.370 nan 0.000 0.423 511 G N -0.406 108.393 108.800 -0.002 0.000 2.302 511 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.263 511 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.263 511 G C 0.494 175.395 174.900 0.001 0.000 0.995 511 G CA 1.184 46.284 45.100 -0.000 0.000 0.622 511 G HN 0.537 nan 8.290 nan 0.000 0.538 512 K N -0.410 119.991 120.400 0.001 0.000 2.087 512 K HA 0.667 4.987 4.320 -0.000 0.000 0.255 512 K C -0.624 175.980 176.600 0.007 0.000 0.988 512 K CA -0.906 55.383 56.287 0.002 0.000 0.915 512 K CB 1.680 34.179 32.500 -0.002 0.000 1.043 512 K HN 0.117 nan 8.250 nan 0.000 0.457 513 L N 3.063 124.292 121.223 0.009 0.000 2.295 513 L HA 0.284 4.624 4.340 -0.000 0.000 0.281 513 L C -0.874 176.005 176.870 0.014 0.000 1.018 513 L CA -0.553 54.298 54.840 0.017 0.000 0.841 513 L CB 1.126 43.198 42.059 0.021 0.000 1.218 513 L HN 0.454 nan 8.230 nan 0.000 0.424 514 V N 1.356 121.280 119.914 0.016 0.000 3.019 514 V HA 0.713 4.833 4.120 -0.000 0.000 0.317 514 V C -0.042 176.061 176.094 0.015 0.000 1.094 514 V CA -0.972 61.333 62.300 0.008 0.000 1.000 514 V CB 1.614 33.436 31.823 -0.001 0.000 1.060 514 V HN 0.648 nan 8.190 nan 0.000 0.443 515 E N 1.505 121.703 120.200 -0.002 0.000 2.452 515 E HA 0.507 4.857 4.350 -0.000 0.000 0.261 515 E C 0.420 177.019 176.600 -0.002 0.000 0.987 515 E CA 1.244 57.639 56.400 -0.007 0.000 0.926 515 E CB 0.471 30.137 29.700 -0.057 0.000 0.934 515 E HN 1.129 nan 8.360 nan 0.000 0.452 516 G N 0.695 109.521 108.800 0.045 0.000 3.013 516 G HA2 0.623 4.583 3.960 -0.000 0.000 0.278 516 G HA3 0.623 4.583 3.960 -0.000 0.000 0.278 516 G C -0.808 174.113 174.900 0.035 0.000 1.353 516 G CA -0.539 44.592 45.100 0.052 0.000 1.043 516 G HN 0.525 nan 8.290 nan 0.000 0.523 517 S N -0.973 114.717 115.700 -0.016 0.000 2.677 517 S HA 0.619 5.089 4.470 -0.000 0.000 0.304 517 S C -2.203 172.185 174.600 -0.354 0.000 1.108 517 S CA -1.295 56.832 58.200 -0.121 0.000 0.944 517 S CB 2.408 65.573 63.200 -0.058 0.000 1.127 517 S HN 0.182 nan 8.310 nan 0.000 0.511 518 P HA -0.098 nan 4.420 nan 0.000 0.218 518 P C 0.605 177.817 177.300 -0.146 0.000 1.148 518 P CA 1.251 63.906 63.100 -0.741 0.000 0.822 518 P CB -0.054 31.347 31.700 -0.498 0.000 0.784 519 D N -0.087 120.252 120.400 -0.102 0.000 2.084 519 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 519 D C 0.575 176.856 176.300 -0.032 0.000 0.990 519 D CA 1.462 55.436 54.000 -0.043 0.000 0.826 519 D CB -0.485 40.292 40.800 -0.038 0.000 0.971 519 D HN 0.369 nan 8.370 nan 0.000 0.453 520 D N -0.206 120.184 120.400 -0.017 0.000 2.363 520 D HA 0.100 4.740 4.640 -0.000 0.000 0.258 520 D C -0.963 175.350 176.300 0.022 0.000 1.259 520 D CA -0.772 53.204 54.000 -0.039 0.000 0.921 520 D CB -0.215 40.563 40.800 -0.035 0.000 1.201 520 D HN 0.207 nan 8.370 nan 0.000 0.524 521 Y N -0.900 119.359 120.300 -0.068 0.000 2.425 521 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 521 Y C 0.815 176.728 175.900 0.021 0.000 0.969 521 Y CA -0.889 57.206 58.100 -0.009 0.000 1.052 521 Y CB 1.942 40.418 38.460 0.028 0.000 1.215 521 Y HN 0.026 nan 8.280 nan 0.000 0.451 522 T N -2.063 112.524 114.554 0.055 0.000 2.990 522 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 522 T C -0.215 174.551 174.700 0.110 0.000 1.039 522 T CA 0.326 62.416 62.100 -0.017 0.000 1.036 522 T CB 0.111 68.973 68.868 -0.010 0.000 0.994 522 T HN 0.651 nan 8.240 nan 0.000 0.489 523 D N 0.187 120.728 120.400 0.234 0.000 2.559 523 D HA 0.551 5.191 4.640 -0.000 0.000 0.250 523 D C -1.153 175.298 176.300 0.253 0.000 1.135 523 D CA -0.654 53.472 54.000 0.210 0.000 0.955 523 D CB 2.303 43.173 40.800 0.118 0.000 1.442 523 D HN 0.183 nan 8.370 nan 0.000 0.471 524 I N 1.095 121.760 120.570 0.159 0.000 2.439 524 I HA 0.185 4.355 4.170 -0.000 0.000 0.285 524 I C -0.159 176.000 176.117 0.071 0.000 1.021 524 I CA -0.653 60.698 61.300 0.085 0.000 1.091 524 I CB 1.957 39.980 38.000 0.038 0.000 1.242 524 I HN -0.020 nan 8.210 nan 0.000 0.439 525 K N 6.428 126.862 120.400 0.057 0.000 2.201 525 K HA 0.330 4.650 4.320 -0.000 0.000 0.278 525 K C -1.207 175.452 176.600 0.098 0.000 1.027 525 K CA -0.437 55.891 56.287 0.068 0.000 0.909 525 K CB 1.169 33.689 32.500 0.033 0.000 1.062 525 K HN 0.412 nan 8.250 nan 0.000 0.465 526 F N 4.637 124.560 119.950 -0.045 0.000 2.303 526 F HA 0.221 4.748 4.527 -0.000 0.000 0.368 526 F C -0.560 175.169 175.800 -0.118 0.000 1.105 526 F CA -0.489 57.473 58.000 -0.063 0.000 1.153 526 F CB 0.432 39.408 39.000 -0.040 0.000 1.362 526 F HN 0.441 nan 8.300 nan 0.000 0.511 527 S N 4.806 120.185 115.700 -0.534 0.000 2.480 527 S HA 0.782 5.252 4.470 -0.000 0.000 0.286 527 S C -0.801 173.273 174.600 -0.877 0.000 1.180 527 S CA -0.760 57.106 58.200 -0.556 0.000 1.075 527 S CB 1.594 64.604 63.200 -0.316 0.000 0.996 527 S HN 0.351 nan 8.310 nan 0.000 0.487 528 V N 3.416 122.872 119.914 -0.764 0.000 2.417 528 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 528 V C -0.489 175.221 176.094 -0.639 0.000 1.024 528 V CA -0.741 61.065 62.300 -0.823 0.000 0.861 528 V CB 1.481 32.901 31.823 -0.671 0.000 0.985 528 V HN 0.801 nan 8.190 nan 0.000 0.436 529 K N 3.097 123.024 120.400 -0.788 0.000 2.413 529 K HA 0.683 5.002 4.320 -0.000 0.000 0.257 529 K C -1.125 175.221 176.600 -0.422 0.000 0.946 529 K CA -0.262 55.623 56.287 -0.670 0.000 0.823 529 K CB 1.737 33.522 32.500 -1.191 0.000 1.109 529 K HN 0.764 nan 8.250 nan 0.000 0.427 530 C N 2.140 121.326 119.300 -0.190 0.000 3.008 530 C HA 0.460 4.920 4.460 -0.000 0.000 0.405 530 C C -0.337 174.688 174.990 0.059 0.000 1.046 530 C CA -0.753 58.267 59.018 0.005 0.000 1.249 530 C CB -0.000 27.813 27.740 0.122 0.000 1.656 530 C HN 0.936 nan 8.230 nan 0.000 0.517 531 A N 3.808 126.689 122.820 0.102 0.000 2.573 531 A HA 0.439 4.759 4.320 -0.000 0.000 0.250 531 A C 1.641 179.329 177.584 0.174 0.000 1.049 531 A CA 1.638 53.744 52.037 0.114 0.000 0.767 531 A CB -0.544 18.532 19.000 0.127 0.000 0.965 531 A HN 2.808 nan 8.150 nan 0.000 0.514 532 G N 1.577 110.423 108.800 0.076 0.000 2.217 532 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 532 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 532 G C 0.403 175.128 174.900 -0.291 0.000 0.990 532 G CA 0.342 45.471 45.100 0.049 0.000 0.627 532 G HN 1.126 nan 8.290 nan 0.000 0.522 533 M N 3.427 122.780 119.600 -0.411 0.000 2.146 533 M HA 0.470 4.950 4.480 -0.000 0.000 0.352 533 M C 1.331 177.418 176.300 -0.354 0.000 1.343 533 M CA 0.397 55.281 55.300 -0.694 0.000 1.115 533 M CB 0.537 32.866 32.600 -0.453 0.000 1.657 533 M HN 0.478 nan 8.290 nan 0.000 0.471 534 T N 0.657 115.014 114.554 -0.328 0.000 2.766 534 T HA 0.120 4.470 4.350 -0.000 0.000 0.295 534 T C 0.736 175.353 174.700 -0.137 0.000 1.024 534 T CA -0.655 61.337 62.100 -0.181 0.000 1.018 534 T CB 0.623 69.406 68.868 -0.142 0.000 1.002 534 T HN 0.654 nan 8.240 nan 0.000 0.532 535 D N -0.246 120.096 120.400 -0.096 0.000 2.178 535 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 535 D C 1.872 178.143 176.300 -0.049 0.000 0.974 535 D CA 1.024 54.981 54.000 -0.073 0.000 0.841 535 D CB -0.026 40.741 40.800 -0.055 0.000 0.953 535 D HN 0.663 nan 8.370 nan 0.000 0.478 536 K N 0.546 120.919 120.400 -0.045 0.000 2.148 536 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 536 K C 2.098 178.701 176.600 0.005 0.000 1.050 536 K CA 0.511 56.788 56.287 -0.018 0.000 0.942 536 K CB 0.117 32.605 32.500 -0.020 0.000 0.724 536 K HN 0.094 nan 8.250 nan 0.000 0.446 537 I N 0.547 121.108 120.570 -0.015 0.000 2.716 537 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 537 I C 1.858 178.019 176.117 0.074 0.000 1.172 537 I CA 0.740 62.069 61.300 0.048 0.000 1.478 537 I CB 0.005 37.995 38.000 -0.015 0.000 1.104 537 I HN 0.053 nan 8.210 nan 0.000 0.439 538 K N 1.184 121.572 120.400 -0.020 0.000 2.209 538 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 538 K C 1.877 178.489 176.600 0.020 0.000 1.048 538 K CA 1.030 57.286 56.287 -0.051 0.000 0.940 538 K CB -0.044 32.384 32.500 -0.119 0.000 0.729 538 K HN 0.263 nan 8.250 nan 0.000 0.451 539 K N 0.879 121.304 120.400 0.041 0.000 2.362 539 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 539 K C 1.022 177.677 176.600 0.091 0.000 1.046 539 K CA 0.896 57.223 56.287 0.066 0.000 0.952 539 K CB 0.128 32.654 32.500 0.044 0.000 0.753 539 K HN 0.234 nan 8.250 nan 0.000 0.466 540 E N 0.712 120.992 120.200 0.134 0.000 2.465 540 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 540 E C -0.554 176.177 176.600 0.218 0.000 1.028 540 E CA -0.154 56.358 56.400 0.187 0.000 0.899 540 E CB 0.766 30.613 29.700 0.245 0.000 1.032 540 E HN -0.051 nan 8.360 nan 0.000 0.468 541 V N 1.384 121.360 119.914 0.103 0.000 2.644 541 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 541 V C 0.398 176.529 176.094 0.063 0.000 1.053 541 V CA -0.318 61.970 62.300 -0.020 0.000 0.987 541 V CB 1.593 33.317 31.823 -0.164 0.000 1.006 541 V HN 0.214 nan 8.190 nan 0.000 0.472 542 T N -0.379 114.197 114.554 0.037 0.000 2.868 542 T HA 0.469 4.819 4.350 -0.000 0.000 0.306 542 T C 0.291 175.045 174.700 0.090 0.000 1.224 542 T CA -0.499 61.583 62.100 -0.029 0.000 1.012 542 T CB 1.023 69.875 68.868 -0.026 0.000 1.221 542 T HN 0.121 nan 8.240 nan 0.000 0.499 543 F N 1.002 120.944 119.950 -0.014 0.000 2.236 543 F HA -0.017 4.510 4.527 -0.000 0.000 0.302 543 F C 2.252 178.104 175.800 0.086 0.000 1.073 543 F CA 1.547 59.591 58.000 0.074 0.000 1.336 543 F CB -0.307 38.708 39.000 0.025 0.000 1.040 543 F HN 0.643 nan 8.300 nan 0.000 0.507 544 E N -0.338 119.989 120.200 0.212 0.000 2.112 544 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 544 E C 1.666 178.347 176.600 0.135 0.000 0.979 544 E CA 1.221 57.711 56.400 0.149 0.000 0.814 544 E CB -0.387 29.375 29.700 0.103 0.000 0.762 544 E HN 0.474 nan 8.360 nan 0.000 0.460 545 N N -0.409 118.379 118.700 0.147 0.000 2.236 545 N HA -0.036 4.704 4.740 -0.000 0.000 0.196 545 N C -0.394 175.213 175.510 0.162 0.000 1.114 545 N CA -0.231 52.929 53.050 0.182 0.000 0.859 545 N CB -0.218 38.430 38.487 0.267 0.000 0.982 545 N HN -0.017 nan 8.380 nan 0.000 0.493 546 F N 3.358 123.258 119.950 -0.084 0.000 2.468 546 F HA 0.301 4.828 4.527 -0.000 0.000 0.356 546 F C 0.219 175.963 175.800 -0.093 0.000 1.167 546 F CA -0.745 57.140 58.000 -0.191 0.000 1.135 546 F CB -0.126 38.711 39.000 -0.273 0.000 1.197 546 F HN 0.176 nan 8.300 nan 0.000 0.569 547 K N 3.016 123.156 120.400 -0.434 0.000 2.685 547 K HA 0.412 4.732 4.320 -0.000 0.000 0.290 547 K C -1.751 174.704 176.600 -0.243 0.000 1.018 547 K CA -1.164 54.910 56.287 -0.356 0.000 0.860 547 K CB 0.639 33.064 32.500 -0.126 0.000 1.498 547 K HN 0.037 nan 8.250 nan 0.000 0.390 548 V N 1.332 121.125 119.914 -0.202 0.000 2.720 548 V HA 0.198 4.318 4.120 -0.000 0.000 0.307 548 V C 1.520 177.576 176.094 -0.064 0.000 1.071 548 V CA 2.070 64.292 62.300 -0.130 0.000 1.199 548 V CB 0.088 31.850 31.823 -0.102 0.000 0.900 548 V HN 1.141 nan 8.190 nan 0.000 0.494 549 G N 4.334 113.103 108.800 -0.051 0.000 2.279 549 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.223 549 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.223 549 G C 0.168 175.067 174.900 -0.002 0.000 1.015 549 G CA 0.086 45.165 45.100 -0.035 0.000 0.621 549 G HN 0.989 nan 8.290 nan 0.000 0.506 550 F N 3.209 123.105 119.950 -0.090 0.000 2.604 550 F HA 0.424 4.951 4.527 -0.000 0.000 0.390 550 F C 0.322 176.106 175.800 -0.027 0.000 1.053 550 F CA 1.188 59.170 58.000 -0.030 0.000 1.256 550 F CB 0.533 39.537 39.000 0.006 0.000 0.996 550 F HN 0.200 nan 8.300 nan 0.000 0.564 551 S N 5.628 120.893 115.700 -0.725 0.000 2.556 551 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 551 S C -1.210 173.072 174.600 -0.530 0.000 1.135 551 S CA -0.959 56.944 58.200 -0.494 0.000 0.858 551 S CB 2.289 65.346 63.200 -0.238 0.000 1.114 551 S HN 0.687 nan 8.310 nan 0.000 0.468 552 R N 1.133 121.491 120.500 -0.236 0.000 3.008 552 R HA 0.122 4.462 4.340 -0.000 0.000 0.284 552 R C -1.581 174.722 176.300 0.005 0.000 1.187 552 R CA -0.438 55.585 56.100 -0.128 0.000 1.139 552 R CB 0.992 31.205 30.300 -0.145 0.000 1.273 552 R HN 0.494 nan 8.270 nan 0.000 0.410 553 K N 4.232 124.630 120.400 -0.003 0.000 2.034 553 K HA 0.063 4.383 4.320 -0.000 0.000 0.225 553 K C 0.454 177.072 176.600 0.030 0.000 1.190 553 K CA 0.655 56.957 56.287 0.025 0.000 1.152 553 K CB 0.137 32.641 32.500 0.008 0.000 1.300 553 K HN 0.457 nan 8.250 nan 0.000 0.268 554 M N 0.639 120.267 119.600 0.047 0.000 2.414 554 M HA 0.073 4.553 4.480 -0.000 0.000 0.393 554 M C -0.054 176.256 176.300 0.017 0.000 1.055 554 M CA -0.197 55.121 55.300 0.030 0.000 0.937 554 M CB 0.822 33.439 32.600 0.029 0.000 1.631 554 M HN 0.095 nan 8.290 nan 0.000 0.567 555 K N 3.069 123.490 120.400 0.036 0.000 2.257 555 K HA 0.338 4.658 4.320 -0.000 0.000 0.270 555 K C -2.565 174.048 176.600 0.021 0.000 1.098 555 K CA -1.666 54.629 56.287 0.013 0.000 0.943 555 K CB 0.801 33.332 32.500 0.052 0.000 1.316 555 K HN -0.147 nan 8.250 nan 0.000 0.447 556 P HA -0.024 nan 4.420 nan 0.000 0.261 556 P C -1.270 176.044 177.300 0.023 0.000 1.203 556 P CA 0.326 63.432 63.100 0.009 0.000 0.767 556 P CB 0.440 32.129 31.700 -0.017 0.000 0.785 557 K N 5.336 125.761 120.400 0.041 0.000 2.292 557 K HA 0.435 4.755 4.320 -0.000 0.000 0.257 557 K C -2.556 174.082 176.600 0.064 0.000 0.940 557 K CA -2.386 53.931 56.287 0.050 0.000 0.811 557 K CB 1.370 33.901 32.500 0.051 0.000 1.120 557 K HN 0.194 nan 8.250 nan 0.000 0.428 558 P HA -0.029 nan 4.420 nan 0.000 0.265 558 P C -1.052 176.285 177.300 0.062 0.000 1.187 558 P CA -0.135 63.018 63.100 0.089 0.000 0.766 558 P CB 0.518 32.270 31.700 0.087 0.000 0.820 559 V N 4.027 123.971 119.914 0.049 0.000 2.567 559 V HA 0.132 4.252 4.120 -0.000 0.000 0.298 559 V C -0.282 175.808 176.094 -0.007 0.000 1.047 559 V CA -0.745 61.571 62.300 0.028 0.000 0.880 559 V CB 1.783 33.621 31.823 0.026 0.000 1.009 559 V HN 0.383 nan 8.190 nan 0.000 0.429 560 Q N 3.639 123.438 119.800 -0.001 0.000 2.262 560 Q HA 0.404 4.744 4.340 -0.000 0.000 0.272 560 Q C -0.412 175.545 176.000 -0.073 0.000 1.076 560 Q CA 0.246 56.023 55.803 -0.044 0.000 0.905 560 Q CB 1.507 30.249 28.738 0.007 0.000 1.182 560 Q HN 0.582 nan 8.270 nan 0.000 0.390 561 V N 4.438 124.279 119.914 -0.121 0.000 3.001 561 V HA 0.405 4.525 4.120 -0.000 0.000 0.314 561 V C -2.342 173.664 176.094 -0.147 0.000 1.099 561 V CA -2.504 59.734 62.300 -0.104 0.000 0.989 561 V CB 2.033 33.812 31.823 -0.073 0.000 1.040 561 V HN 0.560 nan 8.190 nan 0.000 0.434 562 P HA 0.190 nan 4.420 nan 0.000 0.260 562 P C 0.928 178.143 177.300 -0.141 0.000 1.172 562 P CA 1.999 65.031 63.100 -0.112 0.000 0.760 562 P CB 0.315 31.974 31.700 -0.068 0.000 0.773 563 G N 1.964 110.660 108.800 -0.174 0.000 2.317 563 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.227 563 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.227 563 G C 0.445 175.042 174.900 -0.506 0.000 1.042 563 G CA 0.150 45.131 45.100 -0.198 0.000 0.623 563 G HN 0.970 nan 8.290 nan 0.000 0.509 564 G N -1.860 106.513 108.800 -0.712 0.000 2.498 564 G HA2 0.570 4.530 3.960 -0.000 0.000 0.181 564 G HA3 0.570 4.530 3.960 -0.000 0.000 0.181 564 G C -1.497 172.883 174.900 -0.867 0.000 1.169 564 G CA 0.570 44.827 45.100 -1.404 0.000 0.992 564 G HN 1.272 nan 8.290 nan 0.000 0.490 565 V N -0.107 119.263 119.914 -0.907 0.000 2.769 565 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 565 V C -0.393 175.657 176.094 -0.073 0.000 1.061 565 V CA -0.622 61.457 62.300 -0.368 0.000 0.931 565 V CB 1.728 33.309 31.823 -0.403 0.000 1.010 565 V HN 0.711 nan 8.190 nan 0.000 0.433 566 V N 4.234 124.175 119.914 0.046 0.000 2.876 566 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 566 V C -0.566 175.632 176.094 0.172 0.000 1.085 566 V CA -0.719 61.683 62.300 0.170 0.000 0.945 566 V CB 2.225 34.114 31.823 0.111 0.000 1.017 566 V HN 0.635 nan 8.190 nan 0.000 0.428 567 L N 3.663 125.002 121.223 0.193 0.000 2.276 567 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 567 L C -0.763 176.154 176.870 0.077 0.000 1.061 567 L CA -0.547 54.368 54.840 0.125 0.000 0.807 567 L CB 1.453 43.564 42.059 0.086 0.000 1.177 567 L HN 0.335 nan 8.230 nan 0.000 0.429 568 V N 1.831 121.780 119.914 0.059 0.000 2.487 568 V HA 0.209 4.329 4.120 -0.000 0.000 0.298 568 V C -0.495 175.619 176.094 0.034 0.000 1.028 568 V CA -0.887 61.438 62.300 0.041 0.000 0.860 568 V CB 2.019 33.864 31.823 0.036 0.000 0.991 568 V HN 0.602 nan 8.190 nan 0.000 0.427 569 D N 3.492 123.907 120.400 0.026 0.000 2.487 569 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 569 D C -0.057 176.261 176.300 0.030 0.000 1.154 569 D CA 0.754 54.770 54.000 0.025 0.000 0.876 569 D CB 0.587 41.398 40.800 0.019 0.000 1.161 569 D HN 0.563 nan 8.370 nan 0.000 0.478 570 D N 0.402 120.826 120.400 0.041 0.000 2.592 570 D HA 0.377 5.017 4.640 -0.000 0.000 0.259 570 D C -0.661 175.675 176.300 0.061 0.000 1.144 570 D CA -0.447 53.582 54.000 0.047 0.000 1.080 570 D CB 1.350 42.185 40.800 0.058 0.000 1.225 570 D HN 0.132 nan 8.370 nan 0.000 0.619 571 T N 0.854 115.445 114.554 0.061 0.000 2.795 571 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 571 T C -0.464 174.311 174.700 0.126 0.000 0.980 571 T CA -0.389 61.749 62.100 0.064 0.000 1.012 571 T CB 0.474 69.350 68.868 0.013 0.000 0.936 571 T HN 0.190 nan 8.240 nan 0.000 0.457 572 F N 2.535 122.478 119.950 -0.012 0.000 2.458 572 F HA 0.606 5.133 4.527 -0.000 0.000 0.336 572 F C -0.351 175.454 175.800 0.009 0.000 1.114 572 F CA -0.430 57.580 58.000 0.017 0.000 0.987 572 F CB 1.541 40.572 39.000 0.051 0.000 1.130 572 F HN 0.449 nan 8.300 nan 0.000 0.458 573 T N 7.369 121.448 114.554 -0.791 0.000 3.011 573 T HA 0.434 4.784 4.350 -0.000 0.000 0.303 573 T C -0.312 173.995 174.700 -0.655 0.000 0.997 573 T CA -0.500 61.266 62.100 -0.556 0.000 1.007 573 T CB 1.100 69.807 68.868 -0.269 0.000 1.017 573 T HN 0.434 nan 8.240 nan 0.000 0.443 574 I N 5.032 125.361 120.570 -0.401 0.000 2.494 574 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 574 I C 0.833 176.843 176.117 -0.179 0.000 1.106 574 I CA 0.173 61.325 61.300 -0.247 0.000 1.369 574 I CB 0.042 37.984 38.000 -0.097 0.000 1.410 574 I HN 0.544 nan 8.210 nan 0.000 0.523 575 K N 0.000 120.307 120.400 -0.155 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 575 K CB 0.000 32.442 32.500 -0.096 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543