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_C DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KRSRFYKGNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.295 177.300 -0.008 0.000 1.155 5 P CA 0.000 63.102 63.100 0.004 0.000 0.800 5 P CB 0.000 31.701 31.700 0.002 0.000 0.726 6 R N 1.296 121.794 120.500 -0.004 0.000 2.537 6 R HA 0.188 4.528 4.340 -0.000 0.000 0.281 6 R C 0.548 176.838 176.300 -0.018 0.000 0.988 6 R CA 0.201 56.292 56.100 -0.015 0.000 1.077 6 R CB 1.194 31.492 30.300 -0.003 0.000 0.932 6 R HN 0.309 nan 8.270 nan 0.000 0.409 7 K N 2.343 122.736 120.400 -0.012 0.000 2.149 7 K HA 0.203 4.523 4.320 -0.000 0.000 0.245 7 K C 0.234 176.818 176.600 -0.028 0.000 1.024 7 K CA 0.201 56.462 56.287 -0.044 0.000 0.899 7 K CB 0.565 33.079 32.500 0.023 0.000 1.038 7 K HN 0.368 nan 8.250 nan 0.000 0.496 8 M N 1.850 121.339 119.600 -0.185 0.000 2.327 8 M HA 0.323 4.803 4.480 -0.000 0.000 0.298 8 M C -1.579 174.609 176.300 -0.187 0.000 1.065 8 M CA -0.651 54.611 55.300 -0.064 0.000 0.916 8 M CB 1.536 33.998 32.600 -0.231 0.000 1.630 8 M HN 0.413 nan 8.290 nan 0.000 0.442 9 Y N -0.019 120.402 120.300 0.202 0.000 2.499 9 Y HA 0.547 5.097 4.550 -0.000 0.000 0.347 9 Y C 0.058 176.087 175.900 0.216 0.000 0.987 9 Y CA -0.860 57.370 58.100 0.217 0.000 1.044 9 Y CB 2.295 40.944 38.460 0.316 0.000 1.245 9 Y HN 0.565 nan 8.280 nan 0.000 0.461 10 S N 2.076 117.927 115.700 0.252 0.000 2.442 10 S HA 0.763 5.233 4.470 -0.000 0.000 0.297 10 S C -0.933 173.656 174.600 -0.019 0.000 1.131 10 S CA -0.268 57.983 58.200 0.085 0.000 1.092 10 S CB -0.262 62.923 63.200 -0.025 0.000 0.998 10 S HN 0.708 nan 8.310 nan 0.000 0.478 11 C N 3.182 122.300 119.300 -0.303 0.000 2.971 11 C HA 1.049 5.509 4.460 -0.000 0.000 0.310 11 C C 0.137 174.659 174.990 -0.781 0.000 1.285 11 C CA -0.601 58.053 59.018 -0.607 0.000 1.593 11 C CB 0.942 28.076 27.740 -1.010 0.000 2.076 11 C HN 1.102 nan 8.230 nan 0.000 0.472 12 A N 0.591 123.065 122.820 -0.576 0.000 2.612 12 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 12 A C -1.570 175.965 177.584 -0.081 0.000 1.075 12 A CA -0.339 51.542 52.037 -0.259 0.000 0.680 12 A CB 0.935 19.838 19.000 -0.161 0.000 1.279 12 A HN 0.766 nan 8.150 nan 0.000 0.411 13 F N 0.560 120.490 119.950 -0.034 0.000 2.563 13 F HA 0.536 5.063 4.527 -0.000 0.000 0.316 13 F C -0.108 175.501 175.800 -0.318 0.000 1.076 13 F CA -0.821 57.047 58.000 -0.219 0.000 0.921 13 F CB 2.302 41.158 39.000 -0.241 0.000 1.209 13 F HN 0.456 nan 8.300 nan 0.000 0.462 14 E N 2.021 121.988 120.200 -0.390 0.000 2.165 14 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 14 E C -0.553 175.591 176.600 -0.760 0.000 0.889 14 E CA -0.296 55.709 56.400 -0.659 0.000 0.756 14 E CB 2.097 30.960 29.700 -1.395 0.000 1.131 14 E HN 0.694 nan 8.360 nan 0.000 0.411 15 T N -1.019 113.436 114.554 -0.165 0.000 2.926 15 T HA 0.603 4.953 4.350 -0.000 0.000 0.289 15 T C 0.321 175.292 174.700 0.452 0.000 1.054 15 T CA -0.787 61.332 62.100 0.031 0.000 1.015 15 T CB 1.383 70.137 68.868 -0.189 0.000 1.167 15 T HN 0.285 nan 8.240 nan 0.000 0.526 16 T N -0.696 114.100 114.554 0.404 0.000 2.904 16 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 16 T C 1.323 176.171 174.700 0.246 0.000 1.018 16 T CA -0.097 62.178 62.100 0.292 0.000 1.075 16 T CB 0.729 69.713 68.868 0.194 0.000 0.986 16 T HN 0.914 nan 8.240 nan 0.000 0.523 17 T N -2.084 112.571 114.554 0.169 0.000 3.105 17 T HA 0.210 4.560 4.350 -0.000 0.000 0.253 17 T C 0.488 175.251 174.700 0.105 0.000 1.047 17 T CA -0.539 61.645 62.100 0.141 0.000 0.944 17 T CB -0.029 68.899 68.868 0.099 0.000 1.016 17 T HN 0.365 nan 8.240 nan 0.000 0.544 18 K N 1.931 122.388 120.400 0.095 0.000 2.339 18 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 18 K C 1.167 177.808 176.600 0.067 0.000 1.050 18 K CA -0.145 56.184 56.287 0.070 0.000 0.956 18 K CB 1.741 34.275 32.500 0.056 0.000 0.990 18 K HN -0.025 nan 8.250 nan 0.000 0.475 19 V N 3.076 123.020 119.914 0.050 0.000 2.407 19 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 19 V C 1.570 177.681 176.094 0.028 0.000 1.055 19 V CA 1.777 64.099 62.300 0.037 0.000 1.049 19 V CB -0.363 31.477 31.823 0.029 0.000 0.662 19 V HN 0.656 nan 8.190 nan 0.000 0.455 20 E N -0.181 120.038 120.200 0.031 0.000 2.030 20 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 20 E C 1.199 177.820 176.600 0.035 0.000 0.974 20 E CA 0.710 57.126 56.400 0.026 0.000 0.807 20 E CB -0.121 29.593 29.700 0.025 0.000 0.771 20 E HN 0.390 nan 8.360 nan 0.000 0.451 21 D N 0.558 120.986 120.400 0.046 0.000 2.479 21 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 21 D C -1.381 174.973 176.300 0.089 0.000 1.131 21 D CA -0.268 53.768 54.000 0.060 0.000 0.916 21 D CB 0.301 41.133 40.800 0.053 0.000 1.022 21 D HN 0.071 nan 8.370 nan 0.000 0.515 22 C N 6.737 126.097 119.300 0.100 0.000 2.301 22 C HA 0.795 5.255 4.460 -0.000 0.000 0.323 22 C C -0.413 174.719 174.990 0.238 0.000 1.265 22 C CA -0.467 58.648 59.018 0.163 0.000 1.503 22 C CB -0.402 27.390 27.740 0.086 0.000 2.195 22 C HN 0.805 nan 8.230 nan 0.000 0.477 23 R N 3.602 124.294 120.500 0.321 0.000 2.741 23 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 23 R C -2.110 174.253 176.300 0.105 0.000 1.028 23 R CA -0.826 55.445 56.100 0.284 0.000 0.865 23 R CB 0.737 31.146 30.300 0.182 0.000 1.268 23 R HN 0.297 nan 8.270 nan 0.000 0.475 24 V N 2.828 122.689 119.914 -0.088 0.000 2.455 24 V HA 0.135 4.255 4.120 -0.000 0.000 0.273 24 V C 0.554 176.596 176.094 -0.088 0.000 1.045 24 V CA -0.131 61.954 62.300 -0.360 0.000 0.976 24 V CB 0.569 31.985 31.823 -0.679 0.000 0.993 24 V HN 0.835 nan 8.190 nan 0.000 0.475 25 W N 4.232 125.468 121.300 -0.106 0.000 3.127 25 W HA 0.742 5.402 4.660 -0.000 0.000 0.344 25 W C -0.143 176.388 176.519 0.020 0.000 1.151 25 W CA 0.135 57.473 57.345 -0.010 0.000 1.765 25 W CB 0.248 29.700 29.460 -0.013 0.000 1.085 25 W HN 0.594 nan 8.180 nan 0.000 0.596 26 A N 1.604 124.151 122.820 -0.455 0.000 2.565 26 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 26 A C -2.015 175.382 177.584 -0.311 0.000 1.062 26 A CA -0.657 51.114 52.037 -0.444 0.000 0.723 26 A CB 0.525 18.997 19.000 -0.880 0.000 1.282 26 A HN 0.422 nan 8.150 nan 0.000 0.400 27 Y N -0.158 120.003 120.300 -0.232 0.000 2.609 27 Y HA 0.932 5.482 4.550 -0.000 0.000 0.342 27 Y C -0.022 175.770 175.900 -0.180 0.000 1.058 27 Y CA -0.992 57.022 58.100 -0.144 0.000 1.055 27 Y CB 1.407 39.761 38.460 -0.175 0.000 1.292 27 Y HN 1.499 nan 8.280 nan 0.000 0.476 28 G N 1.116 109.920 108.800 0.006 0.000 2.732 28 G HA2 0.531 4.491 3.960 -0.000 0.000 0.296 28 G HA3 0.531 4.491 3.960 -0.000 0.000 0.296 28 G C -2.483 172.401 174.900 -0.025 0.000 1.448 28 G CA -0.792 44.210 45.100 -0.164 0.000 0.911 28 G HN 1.197 nan 8.290 nan 0.000 0.528 29 Y N -0.826 119.443 120.300 -0.051 0.000 2.571 29 Y HA 0.875 5.425 4.550 -0.000 0.000 0.341 29 Y C -0.876 175.075 175.900 0.085 0.000 1.076 29 Y CA -2.177 55.898 58.100 -0.042 0.000 1.029 29 Y CB 2.023 40.324 38.460 -0.264 0.000 1.308 29 Y HN 0.765 nan 8.280 nan 0.000 0.461 30 M N 3.020 122.913 119.600 0.488 0.000 2.413 30 M HA 0.418 4.898 4.480 -0.000 0.000 0.287 30 M C -2.056 174.451 176.300 0.346 0.000 1.186 30 M CA -0.613 54.921 55.300 0.391 0.000 0.927 30 M CB 2.204 34.846 32.600 0.070 0.000 1.715 30 M HN 0.955 nan 8.290 nan 0.000 0.478 31 N N 3.117 121.948 118.700 0.218 0.000 2.442 31 N HA 0.232 4.972 4.740 -0.000 0.000 0.265 31 N C 0.685 176.164 175.510 -0.051 0.000 1.138 31 N CA 0.014 52.942 53.050 -0.203 0.000 0.956 31 N CB 0.594 38.982 38.487 -0.166 0.000 1.067 31 N HN 0.722 nan 8.380 nan 0.000 0.474 32 I N 2.437 122.922 120.570 -0.143 0.000 2.264 32 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 32 I C 1.304 177.440 176.117 0.033 0.000 1.111 32 I CA 1.392 62.660 61.300 -0.053 0.000 1.382 32 I CB -0.119 37.771 38.000 -0.183 0.000 1.060 32 I HN 0.722 nan 8.210 nan 0.000 0.418 33 E N -0.363 119.797 120.200 -0.067 0.000 2.489 33 E HA -0.045 4.304 4.350 -0.000 0.000 0.193 33 E C -0.135 176.432 176.600 -0.056 0.000 1.057 33 E CA 0.206 56.568 56.400 -0.063 0.000 0.866 33 E CB 0.149 29.793 29.700 -0.092 0.000 0.916 33 E HN 0.276 nan 8.360 nan 0.000 0.500 34 D N -0.345 120.062 120.400 0.012 0.000 2.445 34 D HA 0.068 4.708 4.640 -0.000 0.000 0.236 34 D C -0.094 176.306 176.300 0.167 0.000 1.315 34 D CA -0.352 53.661 54.000 0.022 0.000 0.924 34 D CB 0.005 40.818 40.800 0.022 0.000 1.447 34 D HN 0.051 nan 8.370 nan 0.000 0.532 35 H N 0.589 119.674 119.070 0.025 0.000 2.566 35 H HA -0.066 4.490 4.556 -0.000 0.000 0.285 35 H C 1.815 177.217 175.328 0.123 0.000 1.041 35 H CA 0.896 56.969 56.048 0.041 0.000 1.207 35 H CB 0.397 30.150 29.762 -0.015 0.000 1.353 35 H HN 0.344 nan 8.280 nan 0.000 0.604 36 S N 0.468 116.312 115.700 0.241 0.000 2.414 36 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 36 S C 1.104 175.879 174.600 0.291 0.000 1.022 36 S CA 0.130 58.477 58.200 0.246 0.000 0.958 36 S CB 0.107 63.391 63.200 0.139 0.000 0.797 36 S HN 0.421 nan 8.310 nan 0.000 0.493 37 E N 1.113 121.468 120.200 0.259 0.000 1.932 37 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 37 E C -1.033 175.802 176.600 0.392 0.000 1.159 37 E CA -0.643 55.919 56.400 0.270 0.000 0.905 37 E CB 0.080 29.944 29.700 0.274 0.000 1.059 37 E HN 0.672 nan 8.360 nan 0.000 0.400 38 Y N 1.735 122.118 120.300 0.138 0.000 2.689 38 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 38 Y C -1.596 174.127 175.900 -0.295 0.000 1.190 38 Y CA -1.456 56.636 58.100 -0.015 0.000 1.063 38 Y CB 1.297 39.720 38.460 -0.061 0.000 1.294 38 Y HN 0.154 nan 8.280 nan 0.000 0.466 39 K N 1.533 121.523 120.400 -0.684 0.000 2.569 39 K HA 0.646 4.966 4.320 -0.000 0.000 0.259 39 K C -2.584 173.612 176.600 -0.673 0.000 0.932 39 K CA -0.321 55.479 56.287 -0.811 0.000 0.833 39 K CB 1.621 33.500 32.500 -1.035 0.000 1.340 39 K HN 0.863 nan 8.250 nan 0.000 0.429 40 I N 3.130 123.416 120.570 -0.474 0.000 2.533 40 I HA 0.717 4.887 4.170 -0.000 0.000 0.290 40 I C 0.078 175.799 176.117 -0.659 0.000 1.056 40 I CA -0.808 60.136 61.300 -0.593 0.000 1.057 40 I CB 2.334 40.052 38.000 -0.469 0.000 1.240 40 I HN 0.789 nan 8.210 nan 0.000 0.423 41 G N 3.012 111.051 108.800 -1.269 0.000 2.866 41 G HA2 0.304 4.264 3.960 -0.000 0.000 0.289 41 G HA3 0.304 4.264 3.960 -0.000 0.000 0.289 41 G C -0.559 174.075 174.900 -0.443 0.000 1.396 41 G CA -0.475 44.158 45.100 -0.778 0.000 0.848 41 G HN 0.615 nan 8.290 nan 0.000 0.515 42 N N -1.360 117.324 118.700 -0.026 0.000 2.235 42 N HA 0.179 4.919 4.740 -0.000 0.000 0.231 42 N C -0.285 175.350 175.510 0.208 0.000 1.177 42 N CA -0.098 53.025 53.050 0.122 0.000 0.874 42 N CB 1.181 39.768 38.487 0.166 0.000 1.097 42 N HN 0.389 nan 8.380 nan 0.000 0.518 43 S N 0.377 116.269 115.700 0.320 0.000 2.594 43 S HA 0.361 4.831 4.470 -0.000 0.000 0.296 43 S C 0.435 175.141 174.600 0.177 0.000 1.124 43 S CA -0.746 57.598 58.200 0.240 0.000 1.011 43 S CB 0.937 64.265 63.200 0.212 0.000 1.016 43 S HN 0.101 nan 8.310 nan 0.000 0.485 44 L N 4.897 126.146 121.223 0.043 0.000 2.141 44 L HA 0.139 4.479 4.340 -0.000 0.000 0.209 44 L C 1.389 178.205 176.870 -0.091 0.000 1.094 44 L CA 2.163 56.941 54.840 -0.103 0.000 0.763 44 L CB -0.729 41.256 42.059 -0.122 0.000 0.908 44 L HN 0.802 nan 8.230 nan 0.000 0.437 45 D N -0.769 119.668 120.400 0.062 0.000 2.117 45 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 45 D C 2.040 178.358 176.300 0.030 0.000 0.982 45 D CA 1.373 55.450 54.000 0.128 0.000 0.828 45 D CB 0.016 40.973 40.800 0.262 0.000 0.967 45 D HN 0.509 nan 8.370 nan 0.000 0.464 46 E N -0.534 119.699 120.200 0.055 0.000 2.110 46 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 46 E C 1.712 178.248 176.600 -0.108 0.000 0.988 46 E CA 0.676 57.107 56.400 0.052 0.000 0.804 46 E CB -0.077 29.736 29.700 0.188 0.000 0.745 46 E HN 0.306 nan 8.360 nan 0.000 0.458 47 F N 0.629 120.262 119.950 -0.528 0.000 2.128 47 F HA -0.143 4.384 4.527 -0.000 0.000 0.295 47 F C 2.124 177.753 175.800 -0.285 0.000 1.100 47 F CA 1.212 58.803 58.000 -0.681 0.000 1.260 47 F CB -0.104 38.320 39.000 -0.960 0.000 1.009 47 F HN 0.019 nan 8.300 nan 0.000 0.476 48 M N 0.451 119.791 119.600 -0.433 0.000 2.202 48 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 48 M C 2.445 178.426 176.300 -0.532 0.000 1.063 48 M CA 1.497 56.336 55.300 -0.769 0.000 1.097 48 M CB -1.835 29.745 32.600 -1.701 0.000 1.382 48 M HN 0.372 nan 8.290 nan 0.000 0.413 49 A N -0.975 121.686 122.820 -0.266 0.000 1.898 49 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 49 A C 2.010 179.523 177.584 -0.117 0.000 1.181 49 A CA 1.357 53.341 52.037 -0.088 0.000 0.620 49 A CB -1.168 17.845 19.000 0.022 0.000 0.819 49 A HN 0.684 nan 8.150 nan 0.000 0.442 50 W N 0.792 121.866 121.300 -0.376 0.000 2.355 50 W HA -0.173 4.487 4.660 -0.000 0.000 0.309 50 W C 1.886 178.089 176.519 -0.527 0.000 1.206 50 W CA 2.184 59.275 57.345 -0.423 0.000 1.284 50 W CB -0.435 28.735 29.460 -0.483 0.000 1.145 50 W HN 0.093 nan 8.180 nan 0.000 0.502 51 V N 1.647 121.206 119.914 -0.591 0.000 2.282 51 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 51 V C 2.358 178.120 176.094 -0.554 0.000 1.057 51 V CA 2.264 64.131 62.300 -0.720 0.000 1.032 51 V CB -1.138 30.343 31.823 -0.571 0.000 0.645 51 V HN 0.283 nan 8.190 nan 0.000 0.447 52 L N -0.926 120.076 121.223 -0.368 0.000 2.201 52 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 52 L C 2.433 179.166 176.870 -0.229 0.000 1.105 52 L CA 1.450 56.165 54.840 -0.208 0.000 0.775 52 L CB -0.497 41.537 42.059 -0.042 0.000 0.913 52 L HN 0.325 nan 8.230 nan 0.000 0.440 53 K N -0.391 119.817 120.400 -0.320 0.000 2.202 53 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 53 K C 2.078 178.444 176.600 -0.389 0.000 1.051 53 K CA 1.018 57.134 56.287 -0.284 0.000 0.977 53 K CB -0.007 32.363 32.500 -0.217 0.000 0.792 53 K HN 0.183 nan 8.250 nan 0.000 0.469 54 V N -0.244 119.261 119.914 -0.682 0.000 2.324 54 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 54 V C 0.547 176.371 176.094 -0.450 0.000 1.060 54 V CA 1.178 63.041 62.300 -0.730 0.000 1.042 54 V CB -0.998 29.983 31.823 -1.403 0.000 0.650 54 V HN 0.454 nan 8.190 nan 0.000 0.450 55 Q N 0.057 119.602 119.800 -0.424 0.000 2.455 55 Q HA -0.113 4.227 4.340 -0.000 0.000 0.343 55 Q C -0.080 175.759 176.000 -0.268 0.000 1.458 55 Q CA 0.385 55.999 55.803 -0.316 0.000 0.923 55 Q CB -1.674 26.924 28.738 -0.232 0.000 1.149 55 Q HN 1.211 nan 8.270 nan 0.000 0.357 56 A N 0.549 123.204 122.820 -0.275 0.000 2.533 56 A HA 0.707 5.027 4.320 -0.000 0.000 0.293 56 A C -1.474 176.061 177.584 -0.081 0.000 1.228 56 A CA -0.842 51.128 52.037 -0.112 0.000 0.689 56 A CB 1.290 20.336 19.000 0.077 0.000 1.303 56 A HN 0.212 nan 8.150 nan 0.000 0.444 57 D N 1.447 121.890 120.400 0.071 0.000 2.280 57 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 57 D C -0.710 175.687 176.300 0.161 0.000 1.082 57 D CA 0.202 54.270 54.000 0.113 0.000 0.834 57 D CB 1.318 42.314 40.800 0.327 0.000 1.100 57 D HN 0.393 nan 8.370 nan 0.000 0.486 58 L N 2.042 123.275 121.223 0.018 0.000 2.334 58 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 58 L C -0.783 176.069 176.870 -0.031 0.000 1.036 58 L CA -0.927 53.988 54.840 0.125 0.000 0.807 58 L CB 0.831 42.990 42.059 0.167 0.000 1.231 58 L HN 0.268 nan 8.230 nan 0.000 0.438 59 Y N 1.349 121.760 120.300 0.184 0.000 2.361 59 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 59 Y C -0.566 175.332 175.900 -0.003 0.000 0.965 59 Y CA -0.410 57.806 58.100 0.193 0.000 1.091 59 Y CB 1.813 40.387 38.460 0.189 0.000 1.182 59 Y HN 0.256 nan 8.280 nan 0.000 0.450 60 F N 0.962 121.021 119.950 0.182 0.000 2.508 60 F HA 0.262 4.789 4.527 -0.000 0.000 0.325 60 F C 1.061 176.935 175.800 0.124 0.000 1.090 60 F CA -0.806 57.233 58.000 0.065 0.000 0.945 60 F CB 1.413 40.375 39.000 -0.064 0.000 1.156 60 F HN 0.618 nan 8.300 nan 0.000 0.463 61 H N 0.995 120.151 119.070 0.144 0.000 2.547 61 H HA 0.077 4.633 4.556 -0.000 0.000 0.272 61 H C 0.125 175.481 175.328 0.046 0.000 0.989 61 H CA 1.087 57.179 56.048 0.073 0.000 1.214 61 H CB 0.141 29.906 29.762 0.005 0.000 1.389 61 H HN 0.430 nan 8.280 nan 0.000 0.577 62 N N -0.239 118.475 118.700 0.023 0.000 2.700 62 N HA 0.003 4.743 4.740 -0.000 0.000 0.242 62 N C 0.540 176.015 175.510 -0.058 0.000 1.541 62 N CA -0.166 52.837 53.050 -0.079 0.000 0.764 62 N CB -0.453 37.976 38.487 -0.096 0.000 1.319 62 N HN 0.107 nan 8.380 nan 0.000 0.518 63 L N 1.802 122.992 121.223 -0.056 0.000 2.034 63 L HA -0.189 4.151 4.340 -0.000 0.000 0.217 63 L C 2.170 178.763 176.870 -0.461 0.000 1.077 63 L CA 2.061 56.807 54.840 -0.157 0.000 0.769 63 L CB -0.390 41.672 42.059 0.005 0.000 0.890 63 L HN 0.540 nan 8.230 nan 0.000 0.435 64 K N -1.905 118.151 120.400 -0.574 0.000 2.189 64 K HA -0.295 4.025 4.320 -0.000 0.000 0.207 64 K C 2.089 178.197 176.600 -0.821 0.000 1.046 64 K CA 2.244 57.823 56.287 -1.181 0.000 0.928 64 K CB -0.383 31.769 32.500 -0.580 0.000 0.720 64 K HN 0.402 nan 8.250 nan 0.000 0.458 65 F N 0.119 119.784 119.950 -0.476 0.000 2.123 65 F HA 0.088 4.615 4.527 -0.000 0.000 0.289 65 F C 2.107 177.849 175.800 -0.097 0.000 1.099 65 F CA 1.219 59.087 58.000 -0.220 0.000 1.234 65 F CB -0.398 38.546 39.000 -0.093 0.000 1.034 65 F HN 0.039 nan 8.300 nan 0.000 0.479 66 A N 0.033 122.866 122.820 0.022 0.000 2.015 66 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 66 A C 2.330 179.776 177.584 -0.230 0.000 1.163 66 A CA 1.465 53.435 52.037 -0.111 0.000 0.646 66 A CB -1.750 16.812 19.000 -0.731 0.000 0.806 66 A HN 0.510 nan 8.150 nan 0.000 0.448 67 G N -0.715 107.830 108.800 -0.425 0.000 2.471 67 G HA2 0.092 4.052 3.960 -0.000 0.000 0.219 67 G HA3 0.092 4.052 3.960 -0.000 0.000 0.219 67 G C 1.582 176.392 174.900 -0.151 0.000 1.125 67 G CA 1.109 46.025 45.100 -0.307 0.000 0.775 67 G HN 0.713 nan 8.290 nan 0.000 0.548 68 A N 0.435 123.066 122.820 -0.314 0.000 1.930 68 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 68 A C 2.056 179.502 177.584 -0.231 0.000 1.175 68 A CA 1.012 52.920 52.037 -0.216 0.000 0.627 68 A CB -0.415 18.327 19.000 -0.429 0.000 0.815 68 A HN 0.291 nan 8.150 nan 0.000 0.443 69 F N -0.149 119.715 119.950 -0.144 0.000 2.234 69 F HA 0.031 4.558 4.527 -0.000 0.000 0.296 69 F C 2.081 177.890 175.800 0.015 0.000 1.089 69 F CA 0.888 58.842 58.000 -0.077 0.000 1.343 69 F CB -0.331 38.597 39.000 -0.119 0.000 1.040 69 F HN 0.103 nan 8.300 nan 0.000 0.498 70 I N -0.286 120.409 120.570 0.208 0.000 2.202 70 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 70 I C 2.283 178.462 176.117 0.104 0.000 1.091 70 I CA 0.844 62.237 61.300 0.155 0.000 1.368 70 I CB -0.385 37.660 38.000 0.075 0.000 1.058 70 I HN 0.041 nan 8.210 nan 0.000 0.410 71 I N 0.807 121.402 120.570 0.041 0.000 2.179 71 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 71 I C 2.291 178.420 176.117 0.021 0.000 1.088 71 I CA 1.573 62.844 61.300 -0.048 0.000 1.357 71 I CB -1.621 36.406 38.000 0.044 0.000 1.051 71 I HN 0.357 nan 8.210 nan 0.000 0.409 72 N N -0.142 118.578 118.700 0.034 0.000 2.137 72 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 72 N C 1.801 177.366 175.510 0.092 0.000 1.017 72 N CA 1.660 54.725 53.050 0.025 0.000 0.859 72 N CB -0.338 38.131 38.487 -0.029 0.000 1.002 72 N HN 0.549 nan 8.380 nan 0.000 0.428 73 W N 1.670 122.956 121.300 -0.022 0.000 2.443 73 W HA 0.065 4.725 4.660 -0.000 0.000 0.296 73 W C 2.102 178.616 176.519 -0.009 0.000 1.202 73 W CA 0.524 57.868 57.345 -0.002 0.000 1.312 73 W CB -0.371 29.093 29.460 0.008 0.000 1.120 73 W HN -0.068 nan 8.180 nan 0.000 0.536 74 L N 0.658 122.055 121.223 0.290 0.000 1.989 74 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 74 L C 2.569 179.495 176.870 0.094 0.000 1.071 74 L CA 1.555 56.447 54.840 0.087 0.000 0.749 74 L CB -1.034 40.935 42.059 -0.150 0.000 0.890 74 L HN -0.048 nan 8.230 nan 0.000 0.431 75 E N 0.472 120.739 120.200 0.112 0.000 2.273 75 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 75 E C 1.612 178.233 176.600 0.035 0.000 1.002 75 E CA 1.109 57.596 56.400 0.146 0.000 0.828 75 E CB -0.130 29.647 29.700 0.129 0.000 0.747 75 E HN 0.528 nan 8.360 nan 0.000 0.491 76 R N 0.304 120.749 120.500 -0.092 0.000 2.552 76 R HA 0.206 4.546 4.340 -0.000 0.000 0.314 76 R C 0.485 176.603 176.300 -0.303 0.000 1.041 76 R CA -0.065 55.936 56.100 -0.164 0.000 1.076 76 R CB 0.444 30.642 30.300 -0.170 0.000 1.290 76 R HN -0.059 nan 8.270 nan 0.000 0.563 77 N N 0.235 118.758 118.700 -0.294 0.000 2.475 77 N HA 0.075 4.815 4.740 -0.000 0.000 0.272 77 N C -0.117 175.401 175.510 0.014 0.000 1.482 77 N CA 0.371 53.214 53.050 -0.345 0.000 0.863 77 N CB 1.908 39.716 38.487 -1.130 0.000 1.400 77 N HN 0.360 nan 8.380 nan 0.000 0.489 78 G N 0.795 109.601 108.800 0.010 0.000 2.165 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 78 G C -0.488 174.237 174.900 -0.292 0.000 1.035 78 G CA -0.105 44.926 45.100 -0.114 0.000 0.744 78 G HN 0.255 nan 8.290 nan 0.000 0.501 79 F N -0.539 119.443 119.950 0.053 0.000 2.643 79 F HA 0.816 5.343 4.527 -0.000 0.000 0.314 79 F C 0.204 176.126 175.800 0.204 0.000 1.096 79 F CA -0.536 57.559 58.000 0.160 0.000 0.953 79 F CB 2.272 41.437 39.000 0.275 0.000 1.345 79 F HN 0.337 nan 8.300 nan 0.000 0.468 80 K N -0.043 120.594 120.400 0.395 0.000 2.589 80 K HA 0.239 4.559 4.320 -0.000 0.000 0.265 80 K C -1.872 174.640 176.600 -0.148 0.000 0.935 80 K CA -0.922 55.503 56.287 0.230 0.000 0.850 80 K CB 1.154 33.733 32.500 0.132 0.000 1.372 80 K HN 0.620 nan 8.250 nan 0.000 0.420 81 W N 2.566 123.538 121.300 -0.547 0.000 2.391 81 W HA 0.138 4.798 4.660 -0.000 0.000 0.339 81 W C -0.256 176.040 176.519 -0.372 0.000 1.252 81 W CA 1.749 58.619 57.345 -0.792 0.000 1.304 81 W CB 0.624 29.841 29.460 -0.405 0.000 1.179 81 W HN 0.588 nan 8.180 nan 0.000 0.567 82 S N 4.713 119.769 115.700 -1.074 0.000 2.652 82 S HA 0.494 4.963 4.470 -0.000 0.000 0.273 82 S C 0.466 174.433 174.600 -1.055 0.000 1.172 82 S CA -0.215 57.531 58.200 -0.757 0.000 1.009 82 S CB 0.614 63.597 63.200 -0.361 0.000 1.094 82 S HN 0.937 nan 8.310 nan 0.000 0.471 83 A N 3.409 125.658 122.820 -0.952 0.000 1.852 83 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 83 A C 0.802 178.182 177.584 -0.340 0.000 1.215 83 A CA 2.012 53.697 52.037 -0.586 0.000 0.641 83 A CB -0.997 17.915 19.000 -0.147 0.000 0.838 83 A HN 0.948 nan 8.150 nan 0.000 0.450 84 D N 0.214 120.490 120.400 -0.206 0.000 2.308 84 D HA 0.357 4.997 4.640 -0.000 0.000 0.251 84 D C 0.436 176.668 176.300 -0.113 0.000 1.127 84 D CA 0.209 54.135 54.000 -0.124 0.000 0.876 84 D CB 0.663 41.419 40.800 -0.073 0.000 1.176 84 D HN 0.349 nan 8.370 nan 0.000 0.446 85 G N 2.720 111.483 108.800 -0.061 0.000 2.138 85 G HA2 0.273 4.233 3.960 -0.000 0.000 0.263 85 G HA3 0.273 4.233 3.960 -0.000 0.000 0.263 85 G C -0.079 174.878 174.900 0.095 0.000 1.103 85 G CA -0.157 44.946 45.100 0.005 0.000 1.014 85 G HN 0.555 nan 8.290 nan 0.000 0.418 86 L N 5.047 126.293 121.223 0.038 0.000 2.376 86 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 86 L C -2.196 174.707 176.870 0.056 0.000 0.987 86 L CA -2.130 52.738 54.840 0.047 0.000 0.828 86 L CB 2.864 44.906 42.059 -0.028 0.000 1.249 86 L HN 0.288 nan 8.230 nan 0.000 0.409 87 P HA -0.147 nan 4.420 nan 0.000 0.264 87 P C -0.351 176.920 177.300 -0.049 0.000 1.156 87 P CA 0.682 63.815 63.100 0.055 0.000 0.756 87 P CB 0.155 31.890 31.700 0.059 0.000 0.764 88 N N -0.989 117.649 118.700 -0.104 0.000 2.756 88 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 88 N C -0.399 174.951 175.510 -0.266 0.000 1.062 88 N CA 1.609 54.355 53.050 -0.506 0.000 0.696 88 N CB -1.450 36.698 38.487 -0.565 0.000 0.946 88 N HN 0.459 nan 8.380 nan 0.000 0.548 89 T N -0.720 113.942 114.554 0.180 0.000 2.792 89 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 89 T C -1.936 172.962 174.700 0.330 0.000 1.310 89 T CA -0.687 61.552 62.100 0.231 0.000 1.007 89 T CB 0.909 69.759 68.868 -0.029 0.000 1.335 89 T HN 0.248 nan 8.240 nan 0.000 0.504 90 Y N 0.842 121.183 120.300 0.068 0.000 2.562 90 Y HA 0.847 5.397 4.550 -0.000 0.000 0.345 90 Y C -0.834 174.889 175.900 -0.295 0.000 1.045 90 Y CA -1.213 56.864 58.100 -0.038 0.000 1.028 90 Y CB 1.167 39.649 38.460 0.037 0.000 1.297 90 Y HN 0.575 nan 8.280 nan 0.000 0.463 91 N N 0.573 119.168 118.700 -0.176 0.000 2.404 91 N HA 0.771 5.511 4.740 -0.000 0.000 0.297 91 N C -1.128 174.417 175.510 0.059 0.000 1.163 91 N CA 0.041 52.864 53.050 -0.377 0.000 0.864 91 N CB 2.203 40.507 38.487 -0.305 0.000 1.247 91 N HN 1.034 nan 8.380 nan 0.000 0.510 92 T N -1.279 113.417 114.554 0.237 0.000 2.812 92 T HA 0.662 5.012 4.350 -0.000 0.000 0.294 92 T C -0.769 174.079 174.700 0.246 0.000 1.159 92 T CA -0.754 61.537 62.100 0.319 0.000 1.008 92 T CB 0.634 69.748 68.868 0.410 0.000 1.289 92 T HN 0.323 nan 8.240 nan 0.000 0.514 93 I N 1.320 121.987 120.570 0.162 0.000 2.503 93 I HA 0.460 4.630 4.170 -0.000 0.000 0.282 93 I C -1.268 174.898 176.117 0.082 0.000 1.059 93 I CA -0.723 60.649 61.300 0.120 0.000 1.081 93 I CB 1.468 39.554 38.000 0.143 0.000 1.210 93 I HN 0.573 nan 8.210 nan 0.000 0.450 94 I N 5.238 125.789 120.570 -0.033 0.000 2.540 94 I HA 0.151 4.321 4.170 -0.000 0.000 0.280 94 I C 0.501 176.565 176.117 -0.088 0.000 1.083 94 I CA -0.420 60.788 61.300 -0.154 0.000 1.080 94 I CB 2.024 39.687 38.000 -0.562 0.000 1.205 94 I HN 0.590 nan 8.210 nan 0.000 0.459 95 S N 4.798 120.511 115.700 0.022 0.000 2.560 95 S HA 0.045 4.515 4.470 -0.000 0.000 0.276 95 S C 1.275 175.840 174.600 -0.059 0.000 1.350 95 S CA -0.187 58.005 58.200 -0.014 0.000 1.024 95 S CB 1.034 64.261 63.200 0.045 0.000 0.864 95 S HN 0.827 nan 8.310 nan 0.000 0.536 96 R N 0.656 121.120 120.500 -0.060 0.000 2.200 96 R HA -0.064 4.275 4.340 -0.000 0.000 0.234 96 R C 1.589 177.848 176.300 -0.068 0.000 1.127 96 R CA 1.320 57.393 56.100 -0.044 0.000 0.989 96 R CB -0.280 30.023 30.300 0.005 0.000 0.869 96 R HN 0.709 nan 8.270 nan 0.000 0.459 97 M N -0.850 118.679 119.600 -0.118 0.000 2.394 97 M HA 0.104 4.584 4.480 -0.000 0.000 0.264 97 M C 1.254 177.512 176.300 -0.069 0.000 1.073 97 M CA 1.396 56.605 55.300 -0.152 0.000 1.111 97 M CB -0.116 32.391 32.600 -0.156 0.000 1.401 97 M HN 0.481 nan 8.290 nan 0.000 0.448 98 G N 0.544 109.313 108.800 -0.052 0.000 2.135 98 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.183 98 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.183 98 G C -0.202 174.774 174.900 0.128 0.000 1.004 98 G CA -0.426 44.658 45.100 -0.027 0.000 0.677 98 G HN 0.399 nan 8.290 nan 0.000 0.512 99 Q N -0.214 119.661 119.800 0.125 0.000 2.331 99 Q HA 0.433 4.773 4.340 -0.000 0.000 0.257 99 Q C -0.398 175.772 176.000 0.283 0.000 0.957 99 Q CA -0.383 55.527 55.803 0.177 0.000 0.923 99 Q CB 0.864 29.670 28.738 0.115 0.000 1.212 99 Q HN 0.377 nan 8.270 nan 0.000 0.443 100 W N 2.248 123.513 121.300 -0.058 0.000 2.316 100 W HA 0.189 4.849 4.660 -0.000 0.000 0.311 100 W C 0.426 176.911 176.519 -0.057 0.000 1.217 100 W CA -0.240 57.124 57.345 0.033 0.000 1.199 100 W CB 0.233 29.703 29.460 0.017 0.000 1.202 100 W HN 0.652 nan 8.180 nan 0.000 0.528 101 Y N 0.910 121.364 120.300 0.257 0.000 2.512 101 Y HA 0.355 4.905 4.550 -0.000 0.000 0.268 101 Y C 0.550 176.596 175.900 0.244 0.000 1.102 101 Y CA -0.276 57.954 58.100 0.216 0.000 1.261 101 Y CB 0.530 39.080 38.460 0.150 0.000 1.250 101 Y HN 0.282 nan 8.280 nan 0.000 0.506 102 M N 0.089 119.902 119.600 0.355 0.000 2.426 102 M HA 0.445 4.925 4.480 -0.000 0.000 0.289 102 M C -2.509 173.891 176.300 0.165 0.000 1.168 102 M CA -0.315 55.106 55.300 0.202 0.000 0.933 102 M CB 1.902 34.609 32.600 0.178 0.000 1.750 102 M HN -0.052 nan 8.290 nan 0.000 0.494 103 I N 3.414 124.030 120.570 0.076 0.000 2.466 103 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 103 I C -1.245 174.883 176.117 0.019 0.000 1.033 103 I CA -0.519 60.847 61.300 0.111 0.000 1.123 103 I CB 1.490 39.563 38.000 0.122 0.000 1.237 103 I HN 0.555 nan 8.210 nan 0.000 0.460 104 D N 7.962 128.394 120.400 0.053 0.000 2.329 104 D HA 0.442 5.082 4.640 -0.000 0.000 0.232 104 D C -0.545 175.800 176.300 0.075 0.000 1.088 104 D CA -0.176 53.837 54.000 0.022 0.000 0.835 104 D CB 1.159 41.951 40.800 -0.012 0.000 1.078 104 D HN 0.324 nan 8.370 nan 0.000 0.495 105 I N 3.787 124.395 120.570 0.064 0.000 2.330 105 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 105 I C 0.143 176.335 176.117 0.125 0.000 1.001 105 I CA -0.911 60.451 61.300 0.103 0.000 1.193 105 I CB 1.544 39.536 38.000 -0.013 0.000 1.345 105 I HN 0.305 nan 8.210 nan 0.000 0.461 106 C N 7.269 126.660 119.300 0.152 0.000 2.319 106 C HA 0.476 4.936 4.460 -0.000 0.000 0.335 106 C C 1.247 176.335 174.990 0.163 0.000 1.274 106 C CA -0.382 58.690 59.018 0.089 0.000 1.806 106 C CB 0.186 27.919 27.740 -0.011 0.000 2.329 106 C HN 0.920 nan 8.230 nan 0.000 0.524 107 L N 4.794 126.077 121.223 0.100 0.000 2.515 107 L HA 0.421 4.761 4.340 -0.000 0.000 0.223 107 L C 1.378 178.280 176.870 0.054 0.000 1.079 107 L CA 0.880 55.786 54.840 0.111 0.000 0.857 107 L CB -0.170 41.945 42.059 0.092 0.000 1.050 107 L HN 1.034 nan 8.230 nan 0.000 0.476 108 G N -1.617 107.190 108.800 0.012 0.000 2.352 108 G HA2 0.131 4.091 3.960 -0.000 0.000 0.283 108 G HA3 0.131 4.091 3.960 -0.000 0.000 0.283 108 G C -2.130 172.765 174.900 -0.009 0.000 1.308 108 G CA -0.770 44.392 45.100 0.104 0.000 0.892 108 G HN -0.221 nan 8.290 nan 0.000 0.504 109 Y N -0.088 120.216 120.300 0.007 0.000 2.536 109 Y HA 0.782 5.332 4.550 -0.000 0.000 0.347 109 Y C 0.211 176.115 175.900 0.006 0.000 1.000 109 Y CA -1.221 56.885 58.100 0.009 0.000 1.051 109 Y CB 2.492 40.952 38.460 -0.001 0.000 1.259 109 Y HN 0.242 nan 8.280 nan 0.000 0.468 110 K N 1.614 122.108 120.400 0.156 0.000 2.752 110 K HA 0.433 4.753 4.320 -0.000 0.000 0.199 110 K C -0.141 176.507 176.600 0.080 0.000 1.069 110 K CA -0.076 56.265 56.287 0.089 0.000 1.033 110 K CB 1.150 33.679 32.500 0.048 0.000 1.229 110 K HN 0.932 nan 8.250 nan 0.000 0.572 111 G N 2.808 111.657 108.800 0.082 0.000 2.370 111 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 111 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 111 G C 0.405 175.353 174.900 0.080 0.000 1.122 111 G CA 0.671 45.808 45.100 0.061 0.000 0.963 111 G HN 0.521 nan 8.290 nan 0.000 0.500 112 K N -1.795 118.674 120.400 0.115 0.000 3.606 112 K HA -0.278 4.042 4.320 -0.000 0.000 0.289 112 K C 0.966 177.691 176.600 0.209 0.000 1.221 112 K CA 2.804 59.177 56.287 0.144 0.000 1.028 112 K CB -1.401 31.145 32.500 0.076 0.000 1.299 112 K HN 1.610 nan 8.250 nan 0.000 0.454 113 R N 1.383 121.975 120.500 0.154 0.000 2.357 113 R HA 0.356 4.696 4.340 -0.000 0.000 0.296 113 R C -0.741 175.569 176.300 0.016 0.000 1.052 113 R CA -0.679 55.476 56.100 0.092 0.000 0.988 113 R CB 0.910 31.242 30.300 0.053 0.000 1.025 113 R HN 0.056 nan 8.270 nan 0.000 0.469 114 K N 4.012 124.359 120.400 -0.089 0.000 2.276 114 K HA 0.213 4.533 4.320 -0.000 0.000 0.285 114 K C -0.194 176.379 176.600 -0.046 0.000 1.062 114 K CA -0.308 55.784 56.287 -0.325 0.000 0.918 114 K CB 1.130 33.394 32.500 -0.393 0.000 1.055 114 K HN 0.576 nan 8.250 nan 0.000 0.477 115 I N 5.852 126.345 120.570 -0.127 0.000 2.212 115 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 115 I C 0.837 176.936 176.117 -0.030 0.000 1.116 115 I CA -0.323 60.938 61.300 -0.065 0.000 1.644 115 I CB -0.993 36.973 38.000 -0.057 0.000 1.485 115 I HN 0.603 nan 8.210 nan 0.000 0.728 116 H N 1.551 120.525 119.070 -0.160 0.000 2.748 116 H HA 0.651 5.207 4.556 -0.000 0.000 0.315 116 H C -0.753 174.493 175.328 -0.138 0.000 1.429 116 H CA -1.055 54.911 56.048 -0.136 0.000 1.444 116 H CB 1.331 31.011 29.762 -0.137 0.000 1.827 116 H HN 0.030 nan 8.280 nan 0.000 0.754 117 T N 1.208 115.701 114.554 -0.100 0.000 3.011 117 T HA 0.382 4.732 4.350 -0.000 0.000 0.303 117 T C -0.736 173.890 174.700 -0.123 0.000 0.997 117 T CA -0.618 61.357 62.100 -0.209 0.000 1.007 117 T CB 1.388 70.117 68.868 -0.232 0.000 1.017 117 T HN 0.464 nan 8.240 nan 0.000 0.443 118 V N 4.492 124.296 119.914 -0.182 0.000 2.513 118 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 118 V C -0.323 175.542 176.094 -0.383 0.000 1.035 118 V CA -0.868 61.265 62.300 -0.277 0.000 0.889 118 V CB 1.745 33.340 31.823 -0.380 0.000 0.988 118 V HN 0.798 nan 8.190 nan 0.000 0.440 119 I N 4.769 125.113 120.570 -0.377 0.000 2.382 119 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 119 I C -0.910 175.037 176.117 -0.284 0.000 1.007 119 I CA -0.363 60.809 61.300 -0.212 0.000 1.142 119 I CB 1.112 39.122 38.000 0.016 0.000 1.289 119 I HN 0.533 nan 8.210 nan 0.000 0.453 120 Y N 2.956 123.179 120.300 -0.128 0.000 2.596 120 Y HA 0.388 4.938 4.550 -0.000 0.000 0.326 120 Y C 0.101 176.031 175.900 0.050 0.000 1.167 120 Y CA -0.766 57.282 58.100 -0.087 0.000 1.246 120 Y CB 0.994 39.285 38.460 -0.283 0.000 1.347 120 Y HN 0.413 nan 8.280 nan 0.000 0.515 121 D N -0.542 120.045 120.400 0.312 0.000 2.441 121 D HA 0.164 4.804 4.640 -0.000 0.000 0.231 121 D C 0.530 176.988 176.300 0.262 0.000 1.073 121 D CA -0.320 53.814 54.000 0.223 0.000 0.850 121 D CB 1.089 41.933 40.800 0.073 0.000 1.062 121 D HN 0.503 nan 8.370 nan 0.000 0.524 122 S N 3.362 119.279 115.700 0.362 0.000 2.442 122 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 122 S C 1.819 176.508 174.600 0.147 0.000 1.007 122 S CA 0.216 58.629 58.200 0.354 0.000 0.965 122 S CB -0.240 63.210 63.200 0.415 0.000 0.773 122 S HN 0.496 nan 8.310 nan 0.000 0.504 123 L N 1.445 122.610 121.223 -0.097 0.000 2.191 123 L HA 0.065 4.405 4.340 -0.000 0.000 0.212 123 L C 2.100 178.876 176.870 -0.156 0.000 1.103 123 L CA 1.581 56.233 54.840 -0.313 0.000 0.769 123 L CB -0.599 41.186 42.059 -0.456 0.000 0.908 123 L HN 0.141 nan 8.230 nan 0.000 0.438 124 K N -0.459 119.891 120.400 -0.085 0.000 2.296 124 K HA -0.053 4.266 4.320 -0.000 0.000 0.200 124 K C 1.827 178.413 176.600 -0.024 0.000 1.048 124 K CA 0.831 57.074 56.287 -0.073 0.000 0.966 124 K CB 0.058 32.528 32.500 -0.050 0.000 0.754 124 K HN 0.423 nan 8.250 nan 0.000 0.466 125 K N -0.070 120.338 120.400 0.013 0.000 2.335 125 K HA 0.208 4.528 4.320 -0.000 0.000 0.195 125 K C 0.335 176.948 176.600 0.022 0.000 1.058 125 K CA 0.241 56.530 56.287 0.002 0.000 0.988 125 K CB 0.625 33.118 32.500 -0.010 0.000 0.880 125 K HN -0.046 nan 8.250 nan 0.000 0.513 126 L N 2.774 124.029 121.223 0.053 0.000 2.490 126 L HA 0.256 4.596 4.340 -0.000 0.000 0.256 126 L C -2.384 174.506 176.870 0.033 0.000 1.089 126 L CA -1.485 53.435 54.840 0.132 0.000 0.916 126 L CB 1.821 43.978 42.059 0.163 0.000 1.188 126 L HN -0.172 nan 8.230 nan 0.000 0.476 127 P HA 0.069 nan 4.420 nan 0.000 0.246 127 P C -0.820 175.932 177.300 -0.914 0.000 1.675 127 P CA 0.544 63.288 63.100 -0.594 0.000 0.908 127 P CB -0.572 30.744 31.700 -0.640 0.000 1.890 128 F N -0.776 119.223 119.950 0.081 0.000 2.662 128 F HA 0.478 5.005 4.527 -0.000 0.000 0.312 128 F C -2.393 173.508 175.800 0.167 0.000 1.113 128 F CA -2.961 55.093 58.000 0.090 0.000 0.951 128 F CB 0.818 39.870 39.000 0.087 0.000 1.344 128 F HN -0.272 nan 8.300 nan 0.000 0.462 129 P HA 0.108 nan 4.420 nan 0.000 0.269 129 P C 0.790 178.169 177.300 0.133 0.000 1.215 129 P CA -0.110 63.108 63.100 0.196 0.000 0.780 129 P CB 0.786 32.546 31.700 0.099 0.000 0.898 130 V N 2.471 122.401 119.914 0.027 0.000 2.278 130 V HA -0.298 3.821 4.120 -0.000 0.000 0.251 130 V C 2.218 178.259 176.094 -0.088 0.000 1.062 130 V CA 1.851 64.058 62.300 -0.156 0.000 1.038 130 V CB -0.926 30.796 31.823 -0.169 0.000 0.646 130 V HN 0.629 nan 8.190 nan 0.000 0.447 131 K N 0.163 120.540 120.400 -0.037 0.000 2.063 131 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 131 K C 2.186 178.778 176.600 -0.014 0.000 1.048 131 K CA 1.795 58.068 56.287 -0.025 0.000 0.928 131 K CB -0.355 32.137 32.500 -0.013 0.000 0.713 131 K HN 0.494 nan 8.250 nan 0.000 0.442 132 K N 1.084 121.488 120.400 0.007 0.000 2.062 132 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 132 K C 2.203 178.793 176.600 -0.016 0.000 1.051 132 K CA 0.704 56.991 56.287 -0.001 0.000 0.941 132 K CB -0.033 32.483 32.500 0.026 0.000 0.719 132 K HN -0.001 nan 8.250 nan 0.000 0.440 133 I N 1.243 121.798 120.570 -0.026 0.000 2.208 133 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 133 I C 2.513 178.605 176.117 -0.042 0.000 1.097 133 I CA 1.235 62.474 61.300 -0.102 0.000 1.363 133 I CB -0.468 37.356 38.000 -0.293 0.000 1.051 133 I HN 0.281 nan 8.210 nan 0.000 0.413 134 A N 1.122 123.904 122.820 -0.063 0.000 1.865 134 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 134 A C 2.333 179.944 177.584 0.045 0.000 1.191 134 A CA 1.961 53.986 52.037 -0.020 0.000 0.623 134 A CB -0.557 18.420 19.000 -0.038 0.000 0.826 134 A HN 0.333 nan 8.150 nan 0.000 0.444 135 K N -0.528 119.889 120.400 0.028 0.000 2.002 135 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 135 K C 1.631 178.254 176.600 0.039 0.000 1.048 135 K CA 1.544 57.845 56.287 0.024 0.000 0.930 135 K CB -0.312 32.190 32.500 0.003 0.000 0.714 135 K HN 0.409 nan 8.250 nan 0.000 0.438 136 D N 0.059 120.493 120.400 0.057 0.000 2.178 136 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 136 D C 1.449 177.771 176.300 0.037 0.000 0.974 136 D CA 1.094 55.108 54.000 0.023 0.000 0.841 136 D CB -0.053 40.728 40.800 -0.030 0.000 0.953 136 D HN 0.112 nan 8.370 nan 0.000 0.478 137 F N 0.458 120.366 119.950 -0.070 0.000 2.765 137 F HA 0.180 4.707 4.527 -0.000 0.000 0.302 137 F C 0.758 176.539 175.800 -0.031 0.000 1.111 137 F CA -0.006 57.968 58.000 -0.044 0.000 1.359 137 F CB -0.036 38.943 39.000 -0.034 0.000 1.097 137 F HN -0.262 nan 8.300 nan 0.000 0.577 138 K N 0.826 121.300 120.400 0.122 0.000 3.125 138 K HA -0.191 4.129 4.320 -0.000 0.000 0.268 138 K C -0.651 175.988 176.600 0.065 0.000 1.078 138 K CA 0.133 56.457 56.287 0.061 0.000 0.775 138 K CB -2.040 30.476 32.500 0.027 0.000 1.253 138 K HN 0.255 nan 8.250 nan 0.000 0.486 139 L N 0.531 121.797 121.223 0.071 0.000 2.334 139 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 139 L C 0.960 177.837 176.870 0.011 0.000 1.036 139 L CA -0.859 54.005 54.840 0.039 0.000 0.807 139 L CB 1.491 43.562 42.059 0.019 0.000 1.231 139 L HN -0.018 nan 8.230 nan 0.000 0.438 140 T N 1.991 116.546 114.554 0.002 0.000 2.867 140 T HA 0.206 4.556 4.350 -0.000 0.000 0.297 140 T C -0.270 174.420 174.700 -0.016 0.000 0.989 140 T CA 0.096 62.192 62.100 -0.007 0.000 1.159 140 T CB 0.874 69.735 68.868 -0.011 0.000 0.928 140 T HN 0.328 nan 8.240 nan 0.000 0.538 141 V N 6.030 125.941 119.914 -0.006 0.000 2.686 141 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 141 V C -0.734 175.376 176.094 0.025 0.000 1.065 141 V CA -1.038 61.263 62.300 0.001 0.000 0.894 141 V CB 1.530 33.352 31.823 -0.002 0.000 1.004 141 V HN 0.790 nan 8.190 nan 0.000 0.424 142 L N 6.253 127.508 121.223 0.054 0.000 2.397 142 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 142 L C 0.481 177.443 176.870 0.153 0.000 1.148 142 L CA -0.230 54.666 54.840 0.093 0.000 0.825 142 L CB 0.561 42.677 42.059 0.095 0.000 1.117 142 L HN 0.535 nan 8.230 nan 0.000 0.456 143 K N 1.958 122.436 120.400 0.130 0.000 2.174 143 K HA 0.643 4.963 4.320 -0.000 0.000 0.275 143 K C 0.300 177.014 176.600 0.190 0.000 1.015 143 K CA 0.003 56.360 56.287 0.118 0.000 0.933 143 K CB 1.519 34.061 32.500 0.069 0.000 1.025 143 K HN 0.847 nan 8.250 nan 0.000 0.463 144 G N 1.618 110.485 108.800 0.111 0.000 2.566 144 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.599 144 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.599 144 G C -1.478 173.327 174.900 -0.158 0.000 1.292 144 G CA -0.755 44.394 45.100 0.081 0.000 0.922 144 G HN 0.623 nan 8.290 nan 0.000 0.514 145 D N -1.345 118.856 120.400 -0.332 0.000 2.615 145 D HA 0.503 5.143 4.640 -0.000 0.000 0.267 145 D C 0.205 176.159 176.300 -0.577 0.000 1.236 145 D CA -0.535 53.094 54.000 -0.618 0.000 0.839 145 D CB 2.266 42.962 40.800 -0.174 0.000 1.380 145 D HN 0.527 nan 8.370 nan 0.000 0.433 146 I N 1.061 121.275 120.570 -0.593 0.000 2.754 146 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 146 I C 0.819 176.685 176.117 -0.417 0.000 1.166 146 I CA 0.219 61.259 61.300 -0.432 0.000 1.417 146 I CB 0.432 38.117 38.000 -0.524 0.000 1.382 146 I HN 0.171 nan 8.210 nan 0.000 0.588 147 D N 5.672 125.926 120.400 -0.244 0.000 2.422 147 D HA 0.023 4.663 4.640 -0.000 0.000 0.227 147 D C 0.397 176.573 176.300 -0.206 0.000 1.190 147 D CA -0.095 53.833 54.000 -0.121 0.000 0.905 147 D CB 0.390 41.171 40.800 -0.033 0.000 1.034 147 D HN 0.335 nan 8.370 nan 0.000 0.507 148 Y N 1.442 121.688 120.300 -0.090 0.000 2.616 148 Y HA -0.047 4.503 4.550 -0.000 0.000 0.296 148 Y C 1.709 177.494 175.900 -0.192 0.000 1.154 148 Y CA 0.427 58.448 58.100 -0.132 0.000 1.325 148 Y CB -0.002 38.364 38.460 -0.157 0.000 1.007 148 Y HN 0.518 nan 8.280 nan 0.000 0.542 149 H N 0.506 119.615 119.070 0.065 0.000 2.645 149 H HA 0.177 4.733 4.556 -0.000 0.000 0.300 149 H C 0.171 175.464 175.328 -0.058 0.000 1.065 149 H CA 0.070 56.126 56.048 0.013 0.000 1.173 149 H CB -0.086 29.687 29.762 0.018 0.000 1.383 149 H HN 0.240 nan 8.280 nan 0.000 0.566 150 K N 1.443 121.810 120.400 -0.055 0.000 2.182 150 K HA 0.133 4.453 4.320 -0.000 0.000 0.262 150 K C -0.324 176.123 176.600 -0.255 0.000 0.957 150 K CA -0.765 55.422 56.287 -0.167 0.000 0.842 150 K CB 1.523 33.857 32.500 -0.275 0.000 1.099 150 K HN -0.050 nan 8.250 nan 0.000 0.438 151 E N 3.398 123.476 120.200 -0.205 0.000 2.129 151 E HA 0.071 4.421 4.350 -0.000 0.000 0.283 151 E C -1.130 175.269 176.600 -0.335 0.000 1.080 151 E CA 0.037 56.317 56.400 -0.201 0.000 0.867 151 E CB 0.487 30.128 29.700 -0.098 0.000 1.056 151 E HN 0.351 nan 8.360 nan 0.000 0.404 152 R N 5.706 125.933 120.500 -0.455 0.000 2.363 152 R HA 0.349 4.689 4.340 -0.000 0.000 0.297 152 R C -2.225 173.944 176.300 -0.219 0.000 1.208 152 R CA -1.785 53.932 56.100 -0.639 0.000 1.121 152 R CB 1.071 30.562 30.300 -1.348 0.000 1.124 152 R HN 0.436 nan 8.270 nan 0.000 0.561 153 P HA -0.015 nan 4.420 nan 0.000 0.272 153 P C -0.061 177.300 177.300 0.101 0.000 1.254 153 P CA -0.495 62.628 63.100 0.038 0.000 0.795 153 P CB 0.556 32.289 31.700 0.055 0.000 1.022 154 V N 0.338 120.311 119.914 0.097 0.000 2.763 154 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 154 V C 1.673 177.847 176.094 0.133 0.000 1.059 154 V CA 1.599 63.973 62.300 0.122 0.000 1.138 154 V CB -0.343 31.539 31.823 0.099 0.000 0.940 154 V HN 1.020 nan 8.190 nan 0.000 0.489 155 G N 3.050 111.941 108.800 0.152 0.000 2.205 155 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 155 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 155 G C 0.136 175.110 174.900 0.124 0.000 0.980 155 G CA 0.423 45.596 45.100 0.123 0.000 0.632 155 G HN 1.235 nan 8.290 nan 0.000 0.533 156 Y N 2.279 122.608 120.300 0.049 0.000 2.904 156 Y HA 0.328 4.878 4.550 -0.000 0.000 0.336 156 Y C 0.681 176.613 175.900 0.054 0.000 1.263 156 Y CA 0.740 58.851 58.100 0.018 0.000 1.547 156 Y CB 0.468 38.903 38.460 -0.042 0.000 1.272 156 Y HN 0.235 nan 8.280 nan 0.000 0.596 157 K N 7.968 127.899 120.400 -0.781 0.000 2.213 157 K HA 0.345 4.665 4.320 -0.000 0.000 0.270 157 K C -0.594 175.581 176.600 -0.709 0.000 1.002 157 K CA -0.647 55.321 56.287 -0.531 0.000 0.868 157 K CB 1.192 33.513 32.500 -0.298 0.000 1.093 157 K HN 0.664 nan 8.250 nan 0.000 0.454 158 I N 3.354 123.819 120.570 -0.176 0.000 2.742 158 I HA -0.106 4.064 4.170 -0.000 0.000 0.287 158 I C 1.320 177.457 176.117 0.033 0.000 1.186 158 I CA 0.300 61.663 61.300 0.105 0.000 1.417 158 I CB 0.014 38.155 38.000 0.235 0.000 1.377 158 I HN 0.676 nan 8.210 nan 0.000 0.556 159 T N 3.715 118.322 114.554 0.089 0.000 2.860 159 T HA 0.179 4.529 4.350 -0.000 0.000 0.299 159 T C -1.727 173.019 174.700 0.077 0.000 1.045 159 T CA -1.528 60.601 62.100 0.049 0.000 1.071 159 T CB 1.198 70.111 68.868 0.074 0.000 0.985 159 T HN 0.334 nan 8.240 nan 0.000 0.537 160 P HA -0.100 nan 4.420 nan 0.000 0.216 160 P C 1.468 178.788 177.300 0.033 0.000 1.150 160 P CA 1.125 64.221 63.100 -0.007 0.000 0.843 160 P CB 0.096 31.761 31.700 -0.058 0.000 0.787 161 E N 0.117 120.324 120.200 0.011 0.000 2.051 161 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 161 E C 1.766 178.370 176.600 0.007 0.000 0.991 161 E CA 1.151 57.515 56.400 -0.059 0.000 0.799 161 E CB -0.252 29.443 29.700 -0.008 0.000 0.748 161 E HN 0.288 nan 8.360 nan 0.000 0.449 162 E N -0.492 119.817 120.200 0.182 0.000 2.153 162 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 162 E C 1.846 178.564 176.600 0.198 0.000 0.988 162 E CA 1.062 57.635 56.400 0.289 0.000 0.811 162 E CB -0.259 29.658 29.700 0.363 0.000 0.746 162 E HN 0.394 nan 8.360 nan 0.000 0.466 163 Y N 1.429 121.749 120.300 0.033 0.000 2.145 163 Y HA -0.255 4.294 4.550 -0.000 0.000 0.286 163 Y C 2.389 178.250 175.900 -0.065 0.000 1.145 163 Y CA 1.617 59.704 58.100 -0.022 0.000 1.148 163 Y CB -0.275 38.164 38.460 -0.035 0.000 0.981 163 Y HN 0.009 nan 8.280 nan 0.000 0.507 164 A N -0.554 122.324 122.820 0.097 0.000 1.902 164 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 164 A C 2.081 179.585 177.584 -0.133 0.000 1.181 164 A CA 1.808 53.808 52.037 -0.062 0.000 0.623 164 A CB -1.496 17.400 19.000 -0.174 0.000 0.818 164 A HN 0.707 nan 8.150 nan 0.000 0.443 165 Y N -0.240 120.033 120.300 -0.045 0.000 2.145 165 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 165 Y C 2.339 178.162 175.900 -0.130 0.000 1.145 165 Y CA 1.286 59.345 58.100 -0.069 0.000 1.148 165 Y CB -0.261 38.178 38.460 -0.036 0.000 0.981 165 Y HN 0.211 nan 8.280 nan 0.000 0.507 166 I N 0.135 120.700 120.570 -0.009 0.000 2.226 166 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 166 I C 2.461 178.432 176.117 -0.243 0.000 1.100 166 I CA 1.505 62.713 61.300 -0.154 0.000 1.374 166 I CB -0.348 37.507 38.000 -0.243 0.000 1.057 166 I HN 0.146 nan 8.210 nan 0.000 0.413 167 K N 1.168 121.366 120.400 -0.337 0.000 2.097 167 K HA -0.210 4.110 4.320 -0.000 0.000 0.205 167 K C 1.959 178.390 176.600 -0.281 0.000 1.050 167 K CA 1.493 57.541 56.287 -0.397 0.000 0.938 167 K CB -0.184 32.007 32.500 -0.516 0.000 0.718 167 K HN 0.342 nan 8.250 nan 0.000 0.442 168 N N 0.312 118.902 118.700 -0.185 0.000 2.084 168 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 168 N C 1.159 176.587 175.510 -0.136 0.000 1.030 168 N CA 1.405 54.376 53.050 -0.132 0.000 0.849 168 N CB 0.006 38.464 38.487 -0.049 0.000 1.012 168 N HN 0.186 nan 8.380 nan 0.000 0.423 169 D N 1.248 121.579 120.400 -0.116 0.000 2.092 169 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 169 D C 2.049 178.242 176.300 -0.178 0.000 0.994 169 D CA 1.434 55.356 54.000 -0.131 0.000 0.828 169 D CB -0.324 40.412 40.800 -0.106 0.000 0.963 169 D HN 0.601 nan 8.370 nan 0.000 0.450 170 I N -1.015 119.437 120.570 -0.198 0.000 2.546 170 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 170 I C 2.377 178.349 176.117 -0.240 0.000 1.163 170 I CA 1.046 62.223 61.300 -0.205 0.000 1.457 170 I CB -0.401 37.481 38.000 -0.196 0.000 1.092 170 I HN -0.092 nan 8.210 nan 0.000 0.434 171 Q N 1.685 121.319 119.800 -0.277 0.000 2.083 171 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 171 Q C 2.351 178.181 176.000 -0.283 0.000 0.969 171 Q CA 1.542 57.133 55.803 -0.352 0.000 0.838 171 Q CB -0.015 28.528 28.738 -0.326 0.000 0.900 171 Q HN 0.619 nan 8.270 nan 0.000 0.436 172 I N 0.648 121.089 120.570 -0.216 0.000 2.163 172 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 172 I C 2.003 177.981 176.117 -0.231 0.000 1.085 172 I CA 0.893 62.077 61.300 -0.193 0.000 1.347 172 I CB -0.273 37.617 38.000 -0.182 0.000 1.044 172 I HN 0.339 nan 8.210 nan 0.000 0.408 173 I N 0.839 121.259 120.570 -0.250 0.000 2.315 173 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 173 I C 2.834 178.842 176.117 -0.181 0.000 1.117 173 I CA 1.481 62.634 61.300 -0.246 0.000 1.404 173 I CB -1.520 36.346 38.000 -0.224 0.000 1.071 173 I HN 0.181 nan 8.210 nan 0.000 0.419 174 A N 0.749 123.452 122.820 -0.196 0.000 1.877 174 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 174 A C 2.249 179.791 177.584 -0.071 0.000 1.186 174 A CA 1.570 53.505 52.037 -0.171 0.000 0.620 174 A CB -0.580 18.218 19.000 -0.336 0.000 0.822 174 A HN 0.467 nan 8.150 nan 0.000 0.443 175 E N -0.287 119.863 120.200 -0.083 0.000 2.072 175 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 175 E C 2.313 178.934 176.600 0.035 0.000 0.985 175 E CA 0.893 57.329 56.400 0.059 0.000 0.801 175 E CB -0.281 29.456 29.700 0.061 0.000 0.750 175 E HN 0.617 nan 8.360 nan 0.000 0.452 176 A N 1.195 123.968 122.820 -0.079 0.000 1.898 176 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 176 A C 2.192 179.767 177.584 -0.015 0.000 1.181 176 A CA 0.982 52.934 52.037 -0.140 0.000 0.620 176 A CB -0.592 18.114 19.000 -0.490 0.000 0.819 176 A HN 0.119 nan 8.150 nan 0.000 0.442 177 L N -1.053 120.162 121.223 -0.012 0.000 2.056 177 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 177 L C 2.548 179.585 176.870 0.278 0.000 1.078 177 L CA 1.044 55.943 54.840 0.099 0.000 0.749 177 L CB -0.520 41.574 42.059 0.058 0.000 0.901 177 L HN 0.454 nan 8.230 nan 0.000 0.433 178 L N 0.387 121.720 121.223 0.183 0.000 2.012 178 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 178 L C 2.334 179.317 176.870 0.189 0.000 1.073 178 L CA 1.829 56.781 54.840 0.188 0.000 0.748 178 L CB -0.457 41.678 42.059 0.126 0.000 0.891 178 L HN 0.112 nan 8.230 nan 0.000 0.431 179 I N -1.029 119.636 120.570 0.158 0.000 2.423 179 I HA -0.315 3.855 4.170 -0.000 0.000 0.254 179 I C 2.456 178.657 176.117 0.139 0.000 1.151 179 I CA 1.140 62.530 61.300 0.151 0.000 1.421 179 I CB -0.351 37.761 38.000 0.187 0.000 1.079 179 I HN 0.488 nan 8.210 nan 0.000 0.431 180 Q N 0.115 119.984 119.800 0.116 0.000 2.033 180 Q HA -0.111 4.229 4.340 -0.000 0.000 0.196 180 Q C 2.269 178.241 176.000 -0.047 0.000 0.970 180 Q CA 1.383 57.187 55.803 0.002 0.000 0.828 180 Q CB -0.140 28.518 28.738 -0.133 0.000 0.895 180 Q HN 0.405 nan 8.270 nan 0.000 0.440 181 F N 1.471 121.428 119.950 0.011 0.000 2.250 181 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 181 F C 1.893 177.710 175.800 0.029 0.000 1.077 181 F CA 0.997 59.002 58.000 0.008 0.000 1.348 181 F CB -0.007 38.982 39.000 -0.018 0.000 1.040 181 F HN -0.092 nan 8.300 nan 0.000 0.509 182 K N 0.404 120.921 120.400 0.196 0.000 2.632 182 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 182 K C 0.200 176.865 176.600 0.109 0.000 1.023 182 K CA 0.566 56.933 56.287 0.134 0.000 1.098 182 K CB -0.279 32.288 32.500 0.111 0.000 0.862 182 K HN 0.465 nan 8.250 nan 0.000 0.504 183 Q N -1.201 118.662 119.800 0.104 0.000 2.063 183 Q HA 0.132 4.472 4.340 -0.000 0.000 0.258 183 Q C 0.347 176.406 176.000 0.098 0.000 0.855 183 Q CA 0.042 55.910 55.803 0.108 0.000 1.057 183 Q CB 1.533 30.355 28.738 0.139 0.000 1.267 183 Q HN 0.339 nan 8.270 nan 0.000 0.419 184 G N 1.103 109.952 108.800 0.082 0.000 2.189 184 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.267 184 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.267 184 G C 0.400 175.312 174.900 0.020 0.000 0.975 184 G CA 0.110 45.250 45.100 0.067 0.000 0.644 184 G HN 0.407 nan 8.290 nan 0.000 0.537 185 L N 1.738 122.942 121.223 -0.032 0.000 2.511 185 L HA 0.177 4.517 4.340 -0.000 0.000 0.239 185 L C 1.084 177.776 176.870 -0.297 0.000 1.400 185 L CA -0.053 54.708 54.840 -0.132 0.000 1.226 185 L CB -0.236 41.731 42.059 -0.152 0.000 1.475 185 L HN 0.194 nan 8.230 nan 0.000 0.428 186 D N -0.224 120.089 120.400 -0.145 0.000 2.194 186 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 186 D C 1.111 177.348 176.300 -0.104 0.000 0.964 186 D CA 0.280 54.228 54.000 -0.086 0.000 0.846 186 D CB 0.114 40.960 40.800 0.076 0.000 0.962 186 D HN 0.215 nan 8.370 nan 0.000 0.490 187 R N 0.676 121.119 120.500 -0.095 0.000 2.829 187 R HA -0.057 4.283 4.340 -0.000 0.000 0.267 187 R C 1.312 177.559 176.300 -0.087 0.000 0.985 187 R CA 0.111 56.169 56.100 -0.070 0.000 1.128 187 R CB 0.038 30.305 30.300 -0.056 0.000 1.010 187 R HN 0.120 nan 8.270 nan 0.000 0.449 188 M N -0.120 119.453 119.600 -0.046 0.000 2.349 188 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 188 M C 0.011 176.338 176.300 0.045 0.000 1.076 188 M CA 1.241 56.530 55.300 -0.018 0.000 1.126 188 M CB 0.280 32.905 32.600 0.040 0.000 1.392 188 M HN 0.743 nan 8.290 nan 0.000 0.440 189 T N -4.156 110.414 114.554 0.027 0.000 2.916 189 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 189 T C 0.688 175.377 174.700 -0.019 0.000 1.064 189 T CA -0.480 61.638 62.100 0.030 0.000 1.011 189 T CB 1.610 70.522 68.868 0.074 0.000 1.152 189 T HN 0.088 nan 8.240 nan 0.000 0.510 190 A N 1.307 124.111 122.820 -0.027 0.000 1.877 190 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 190 A C 2.419 179.978 177.584 -0.041 0.000 1.186 190 A CA 2.056 54.071 52.037 -0.038 0.000 0.620 190 A CB -1.746 17.233 19.000 -0.035 0.000 0.822 190 A HN 1.250 nan 8.150 nan 0.000 0.443 191 G N -0.641 108.131 108.800 -0.046 0.000 2.469 191 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 191 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 191 G C 1.803 176.666 174.900 -0.061 0.000 1.150 191 G CA 1.449 46.511 45.100 -0.063 0.000 0.763 191 G HN 0.500 nan 8.290 nan 0.000 0.561 192 S N 0.580 116.250 115.700 -0.050 0.000 2.402 192 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 192 S C 1.967 176.545 174.600 -0.036 0.000 1.021 192 S CA 1.191 59.362 58.200 -0.048 0.000 0.974 192 S CB -0.196 62.982 63.200 -0.037 0.000 0.800 192 S HN 0.387 nan 8.310 nan 0.000 0.484 193 D N 1.440 121.816 120.400 -0.039 0.000 2.097 193 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 193 D C 2.138 178.444 176.300 0.010 0.000 0.984 193 D CA 0.950 54.931 54.000 -0.033 0.000 0.826 193 D CB -0.361 40.398 40.800 -0.068 0.000 0.973 193 D HN 0.257 nan 8.370 nan 0.000 0.460 194 S N 0.846 116.549 115.700 0.005 0.000 2.359 194 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 194 S C 1.915 176.582 174.600 0.113 0.000 1.035 194 S CA 0.515 58.760 58.200 0.075 0.000 1.018 194 S CB -0.308 62.917 63.200 0.043 0.000 0.876 194 S HN 0.147 nan 8.310 nan 0.000 0.448 195 L N 1.999 123.245 121.223 0.038 0.000 2.083 195 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 195 L C 2.142 179.068 176.870 0.093 0.000 1.083 195 L CA 1.802 56.678 54.840 0.060 0.000 0.752 195 L CB -0.529 41.497 42.059 -0.055 0.000 0.899 195 L HN 0.175 nan 8.230 nan 0.000 0.433 196 K N -0.950 119.482 120.400 0.053 0.000 2.026 196 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 196 K C 2.012 178.700 176.600 0.146 0.000 1.048 196 K CA 1.372 57.686 56.287 0.044 0.000 0.929 196 K CB -0.654 31.863 32.500 0.029 0.000 0.713 196 K HN 0.441 nan 8.250 nan 0.000 0.439 197 G N 0.508 109.460 108.800 0.253 0.000 2.442 197 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 197 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 197 G C 1.313 176.559 174.900 0.577 0.000 1.141 197 G CA 0.693 46.061 45.100 0.447 0.000 0.763 197 G HN 0.402 nan 8.290 nan 0.000 0.554 198 F N 1.366 121.511 119.950 0.325 0.000 2.146 198 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 198 F C 2.605 178.541 175.800 0.226 0.000 1.096 198 F CA 1.497 59.629 58.000 0.220 0.000 1.275 198 F CB -0.121 38.849 39.000 -0.050 0.000 1.008 198 F HN 0.026 nan 8.300 nan 0.000 0.480 199 K N 0.065 120.482 120.400 0.028 0.000 2.026 199 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 199 K C 1.740 178.287 176.600 -0.088 0.000 1.048 199 K CA 1.671 57.873 56.287 -0.143 0.000 0.929 199 K CB -0.433 31.923 32.500 -0.240 0.000 0.713 199 K HN 0.213 nan 8.250 nan 0.000 0.439 200 D N 0.814 121.221 120.400 0.013 0.000 2.190 200 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 200 D C 1.814 178.129 176.300 0.025 0.000 0.992 200 D CA 1.098 55.120 54.000 0.037 0.000 0.854 200 D CB -0.091 40.771 40.800 0.103 0.000 0.936 200 D HN 0.262 nan 8.370 nan 0.000 0.462 201 I N 0.613 121.203 120.570 0.035 0.000 2.296 201 I HA -0.111 4.059 4.170 -0.000 0.000 0.242 201 I C 2.346 178.410 176.117 -0.089 0.000 1.087 201 I CA 0.608 61.919 61.300 0.019 0.000 1.393 201 I CB -0.139 37.956 38.000 0.157 0.000 1.093 201 I HN -0.041 nan 8.210 nan 0.000 0.421 202 I N -2.181 118.241 120.570 -0.246 0.000 3.578 202 I HA 0.189 4.359 4.170 -0.000 0.000 0.295 202 I C -0.176 175.845 176.117 -0.161 0.000 1.280 202 I CA 0.264 61.414 61.300 -0.249 0.000 1.347 202 I CB -0.161 37.584 38.000 -0.425 0.000 1.051 202 I HN 0.114 nan 8.210 nan 0.000 0.460 203 T N 0.460 114.942 114.554 -0.119 0.000 0.542 203 T HA -0.148 4.202 4.350 -0.000 0.000 0.774 203 T C 0.710 175.395 174.700 -0.024 0.000 0.992 203 T CA 0.410 62.472 62.100 -0.064 0.000 4.076 203 T CB -0.599 68.234 68.868 -0.057 0.000 2.302 203 T HN 0.434 nan 8.240 nan 0.000 0.398 204 T N 2.163 116.706 114.554 -0.017 0.000 2.788 204 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 204 T C 2.013 176.760 174.700 0.078 0.000 1.044 204 T CA 1.754 63.862 62.100 0.012 0.000 1.139 204 T CB -0.108 68.748 68.868 -0.020 0.000 0.867 204 T HN 0.622 nan 8.240 nan 0.000 0.454 205 K N 0.984 121.403 120.400 0.032 0.000 2.103 205 K HA -0.039 4.280 4.320 -0.000 0.000 0.204 205 K C 2.359 178.962 176.600 0.006 0.000 1.052 205 K CA 1.129 57.431 56.287 0.025 0.000 0.945 205 K CB -0.037 32.462 32.500 -0.000 0.000 0.722 205 K HN 0.163 nan 8.250 nan 0.000 0.443 206 K N -0.140 120.244 120.400 -0.028 0.000 2.062 206 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 206 K C 1.981 178.498 176.600 -0.139 0.000 1.051 206 K CA 1.102 57.324 56.287 -0.108 0.000 0.941 206 K CB -0.216 32.192 32.500 -0.154 0.000 0.719 206 K HN 0.111 nan 8.250 nan 0.000 0.440 207 F N 2.127 121.966 119.950 -0.186 0.000 2.091 207 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 207 F C 1.837 177.586 175.800 -0.086 0.000 1.103 207 F CA 1.856 59.774 58.000 -0.138 0.000 1.228 207 F CB 0.059 39.075 39.000 0.028 0.000 0.984 207 F HN -0.058 nan 8.300 nan 0.000 0.477 208 K N -0.121 120.412 120.400 0.222 0.000 2.211 208 K HA -0.154 4.165 4.320 -0.000 0.000 0.203 208 K C 2.065 178.665 176.600 -0.000 0.000 1.050 208 K CA 1.207 57.586 56.287 0.152 0.000 0.945 208 K CB -0.122 32.474 32.500 0.161 0.000 0.732 208 K HN 0.300 nan 8.250 nan 0.000 0.451 209 K N 0.531 120.887 120.400 -0.073 0.000 2.031 209 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 209 K C 2.131 178.639 176.600 -0.154 0.000 1.049 209 K CA 1.432 57.667 56.287 -0.087 0.000 0.939 209 K CB 0.094 32.539 32.500 -0.092 0.000 0.717 209 K HN 0.093 nan 8.250 nan 0.000 0.438 210 V N -1.952 117.730 119.914 -0.387 0.000 2.788 210 V HA 0.030 4.150 4.120 -0.000 0.000 0.251 210 V C 0.881 176.565 176.094 -0.683 0.000 1.068 210 V CA 0.917 62.892 62.300 -0.541 0.000 1.090 210 V CB -0.366 30.866 31.823 -0.985 0.000 0.710 210 V HN 0.092 nan 8.190 nan 0.000 0.467 211 F N 3.368 123.033 119.950 -0.475 0.000 2.627 211 F HA 0.518 5.045 4.527 -0.000 0.000 0.329 211 F C -2.003 173.689 175.800 -0.179 0.000 1.378 211 F CA -2.330 55.297 58.000 -0.622 0.000 1.134 211 F CB 0.678 39.217 39.000 -0.768 0.000 1.229 211 F HN 0.143 nan 8.300 nan 0.000 0.537 212 P HA 0.057 nan 4.420 nan 0.000 0.274 212 P C -0.140 177.322 177.300 0.270 0.000 1.260 212 P CA -0.053 63.154 63.100 0.179 0.000 0.793 212 P CB 0.932 32.725 31.700 0.155 0.000 1.048 213 T N 1.072 115.746 114.554 0.200 0.000 2.856 213 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 213 T C 0.421 175.216 174.700 0.158 0.000 0.980 213 T CA -0.308 61.899 62.100 0.177 0.000 1.091 213 T CB 0.065 69.008 68.868 0.125 0.000 0.936 213 T HN 0.168 nan 8.240 nan 0.000 0.503 214 L N 2.138 123.444 121.223 0.138 0.000 2.387 214 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 214 L C 1.151 178.054 176.870 0.055 0.000 1.059 214 L CA -1.072 53.829 54.840 0.102 0.000 0.801 214 L CB 1.012 43.119 42.059 0.080 0.000 1.223 214 L HN 0.714 nan 8.230 nan 0.000 0.456 215 S N 0.180 115.903 115.700 0.038 0.000 2.608 215 S HA 0.216 4.686 4.470 -0.000 0.000 0.261 215 S C 1.125 175.720 174.600 -0.008 0.000 1.314 215 S CA -0.683 57.528 58.200 0.017 0.000 0.992 215 S CB 0.714 63.922 63.200 0.014 0.000 0.935 215 S HN 0.550 nan 8.310 nan 0.000 0.564 216 L N 1.151 122.365 121.223 -0.015 0.000 2.042 216 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 216 L C 2.851 179.681 176.870 -0.066 0.000 1.076 216 L CA 1.669 56.487 54.840 -0.036 0.000 0.749 216 L CB -1.331 40.711 42.059 -0.027 0.000 0.893 216 L HN 0.991 nan 8.230 nan 0.000 0.432 217 G N -0.086 108.683 108.800 -0.053 0.000 2.421 217 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 217 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 217 G C 1.609 176.443 174.900 -0.111 0.000 1.171 217 G CA 0.535 45.591 45.100 -0.074 0.000 0.775 217 G HN 0.205 nan 8.290 nan 0.000 0.543 218 L N 0.339 121.520 121.223 -0.070 0.000 1.989 218 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 218 L C 2.584 179.382 176.870 -0.120 0.000 1.071 218 L CA 1.508 56.308 54.840 -0.067 0.000 0.749 218 L CB -0.494 41.561 42.059 -0.007 0.000 0.890 218 L HN 0.136 nan 8.230 nan 0.000 0.431 219 D N -0.018 120.315 120.400 -0.112 0.000 2.149 219 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 219 D C 2.144 178.288 176.300 -0.260 0.000 0.990 219 D CA 1.213 55.124 54.000 -0.148 0.000 0.839 219 D CB 0.069 40.805 40.800 -0.106 0.000 0.948 219 D HN 0.262 nan 8.370 nan 0.000 0.460 220 K N 0.803 121.018 120.400 -0.309 0.000 2.002 220 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 220 K C 1.915 177.927 176.600 -0.979 0.000 1.048 220 K CA 1.163 57.146 56.287 -0.507 0.000 0.930 220 K CB 0.127 32.401 32.500 -0.377 0.000 0.714 220 K HN 0.114 nan 8.250 nan 0.000 0.438 221 E N 0.165 119.875 120.200 -0.817 0.000 2.072 221 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 221 E C 2.042 178.202 176.600 -0.733 0.000 0.985 221 E CA 1.238 57.014 56.400 -1.040 0.000 0.801 221 E CB 0.012 29.394 29.700 -0.529 0.000 0.750 221 E HN 0.109 nan 8.360 nan 0.000 0.452 222 V N 1.466 121.161 119.914 -0.364 0.000 2.407 222 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 222 V C 2.185 178.147 176.094 -0.219 0.000 1.055 222 V CA 1.771 63.975 62.300 -0.159 0.000 1.049 222 V CB -0.496 31.283 31.823 -0.073 0.000 0.662 222 V HN 0.189 nan 8.190 nan 0.000 0.455 223 R N -1.391 118.908 120.500 -0.334 0.000 2.189 223 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 223 R C 2.221 178.407 176.300 -0.189 0.000 1.092 223 R CA 1.294 57.240 56.100 -0.257 0.000 0.989 223 R CB -0.400 29.736 30.300 -0.273 0.000 0.876 223 R HN 0.596 nan 8.270 nan 0.000 0.457 224 Y N 1.101 121.212 120.300 -0.315 0.000 2.207 224 Y HA -0.138 4.412 4.550 -0.000 0.000 0.287 224 Y C 1.426 177.264 175.900 -0.103 0.000 1.156 224 Y CA -0.151 57.746 58.100 -0.339 0.000 1.182 224 Y CB -0.082 37.829 38.460 -0.915 0.000 0.979 224 Y HN 0.082 nan 8.280 nan 0.000 0.521 225 A N 0.365 123.251 122.820 0.110 0.000 2.511 225 A HA -0.024 4.296 4.320 -0.000 0.000 0.242 225 A C -0.557 177.085 177.584 0.096 0.000 1.069 225 A CA -0.410 51.709 52.037 0.137 0.000 0.763 225 A CB -0.536 18.507 19.000 0.073 0.000 1.001 225 A HN 0.376 nan 8.150 nan 0.000 0.498 226 Y N 1.894 122.201 120.300 0.012 0.000 2.683 226 Y HA 0.175 4.725 4.550 -0.000 0.000 0.340 226 Y C 1.144 177.043 175.900 -0.002 0.000 1.245 226 Y CA 1.018 59.121 58.100 0.006 0.000 1.485 226 Y CB 0.385 38.846 38.460 0.001 0.000 1.328 226 Y HN 0.687 nan 8.280 nan 0.000 0.603 227 R N 3.809 123.875 120.500 -0.723 0.000 2.635 227 R HA 0.319 4.659 4.340 -0.000 0.000 0.393 227 R C -0.538 175.429 176.300 -0.555 0.000 1.070 227 R CA 0.214 56.042 56.100 -0.453 0.000 1.118 227 R CB -0.300 29.875 30.300 -0.209 0.000 1.341 227 R HN 0.937 nan 8.270 nan 0.000 0.628 228 G N -1.113 106.993 108.800 -1.156 0.000 3.075 228 G HA2 0.596 4.556 3.960 -0.000 0.000 0.253 228 G HA3 0.596 4.556 3.960 -0.000 0.000 0.253 228 G C -0.311 174.691 174.900 0.170 0.000 1.353 228 G CA -0.477 44.374 45.100 -0.415 0.000 1.051 228 G HN 0.197 nan 8.290 nan 0.000 0.553 229 G N -1.678 107.317 108.800 0.325 0.000 2.532 229 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 229 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 229 G C -1.516 173.681 174.900 0.494 0.000 1.349 229 G CA -0.599 44.738 45.100 0.395 0.000 1.038 229 G HN 0.489 nan 8.290 nan 0.000 0.518 230 F N 0.731 120.844 119.950 0.271 0.000 2.445 230 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 230 F C -0.348 175.596 175.800 0.241 0.000 1.125 230 F CA -0.620 57.547 58.000 0.279 0.000 0.983 230 F CB 1.859 40.977 39.000 0.197 0.000 1.198 230 F HN 0.273 nan 8.300 nan 0.000 0.436 231 T N 5.522 119.969 114.554 -0.179 0.000 2.847 231 T HA 0.336 4.686 4.350 -0.000 0.000 0.291 231 T C -1.956 172.606 174.700 -0.231 0.000 0.998 231 T CA -0.402 61.578 62.100 -0.200 0.000 0.967 231 T CB 0.728 69.616 68.868 0.033 0.000 0.954 231 T HN 0.625 nan 8.240 nan 0.000 0.441 232 W N 5.053 125.948 121.300 -0.675 0.000 3.274 232 W HA 0.670 5.330 4.660 -0.000 0.000 0.327 232 W C -2.604 173.753 176.519 -0.269 0.000 1.172 232 W CA -1.131 55.906 57.345 -0.512 0.000 1.217 232 W CB 1.123 30.036 29.460 -0.911 0.000 1.376 232 W HN 0.518 nan 8.180 nan 0.000 0.507 233 L N 6.973 127.727 121.223 -0.782 0.000 2.319 233 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 233 L C -0.334 175.793 176.870 -1.239 0.000 1.005 233 L CA -0.519 53.897 54.840 -0.707 0.000 0.828 233 L CB 0.934 42.910 42.059 -0.139 0.000 1.227 233 L HN 0.530 nan 8.230 nan 0.000 0.415 234 N N 3.201 121.067 118.700 -1.391 0.000 2.411 234 N HA -0.082 4.658 4.740 -0.000 0.000 0.261 234 N C 0.522 175.830 175.510 -0.336 0.000 1.248 234 N CA 0.394 52.907 53.050 -0.895 0.000 0.885 234 N CB 0.648 38.901 38.487 -0.390 0.000 1.062 234 N HN 0.648 nan 8.380 nan 0.000 0.471 235 D N 2.912 123.205 120.400 -0.177 0.000 2.265 235 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 235 D C 1.521 177.744 176.300 -0.128 0.000 0.977 235 D CA 0.714 54.658 54.000 -0.094 0.000 0.871 235 D CB 0.138 40.931 40.800 -0.011 0.000 0.925 235 D HN 0.627 nan 8.370 nan 0.000 0.485 236 R N -0.354 120.020 120.500 -0.210 0.000 2.127 236 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 236 R C 1.261 177.199 176.300 -0.603 0.000 1.134 236 R CA 1.039 56.881 56.100 -0.429 0.000 0.975 236 R CB -0.076 29.854 30.300 -0.616 0.000 0.865 236 R HN 0.155 nan 8.270 nan 0.000 0.447 237 F N 0.107 119.982 119.950 -0.125 0.000 2.678 237 F HA 0.247 4.774 4.527 -0.000 0.000 0.305 237 F C 0.447 176.207 175.800 -0.065 0.000 1.090 237 F CA -0.491 57.449 58.000 -0.101 0.000 1.272 237 F CB 0.319 39.215 39.000 -0.173 0.000 1.060 237 F HN -0.211 nan 8.300 nan 0.000 0.576 238 K N 2.225 122.647 120.400 0.037 0.000 2.472 238 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 238 K C 0.377 177.004 176.600 0.046 0.000 1.028 238 K CA 0.514 56.822 56.287 0.034 0.000 1.045 238 K CB -0.011 32.482 32.500 -0.011 0.000 0.902 238 K HN 0.341 nan 8.250 nan 0.000 0.478 239 E N 1.628 121.866 120.200 0.064 0.000 2.476 239 E HA -0.261 4.089 4.350 -0.000 0.000 0.251 239 E C -1.138 175.504 176.600 0.069 0.000 1.130 239 E CA 0.882 57.307 56.400 0.043 0.000 0.736 239 E CB -0.692 29.010 29.700 0.004 0.000 1.298 239 E HN 0.547 nan 8.360 nan 0.000 0.400 240 K N 0.641 121.114 120.400 0.120 0.000 2.378 240 K HA 0.340 4.660 4.320 -0.000 0.000 0.252 240 K C -0.456 176.258 176.600 0.190 0.000 0.931 240 K CA -0.636 55.732 56.287 0.135 0.000 0.794 240 K CB 2.043 34.616 32.500 0.122 0.000 1.181 240 K HN 0.047 nan 8.250 nan 0.000 0.425 241 E N 4.477 124.786 120.200 0.183 0.000 2.290 241 E HA 0.188 4.538 4.350 -0.000 0.000 0.277 241 E C -0.491 176.238 176.600 0.215 0.000 1.035 241 E CA -0.379 56.158 56.400 0.229 0.000 0.873 241 E CB 0.544 30.388 29.700 0.240 0.000 1.029 241 E HN 0.478 nan 8.360 nan 0.000 0.419 242 I N 0.884 121.599 120.570 0.242 0.000 3.067 242 I HA 0.704 4.874 4.170 -0.000 0.000 0.312 242 I C 0.660 176.917 176.117 0.233 0.000 1.073 242 I CA -1.086 60.358 61.300 0.240 0.000 1.016 242 I CB 1.572 39.738 38.000 0.278 0.000 1.227 242 I HN 0.544 nan 8.210 nan 0.000 0.456 243 G N 1.679 110.607 108.800 0.213 0.000 2.679 243 G HA2 0.223 4.183 3.960 -0.000 0.000 0.202 243 G HA3 0.223 4.183 3.960 -0.000 0.000 0.202 243 G C -0.194 174.873 174.900 0.277 0.000 1.566 243 G CA -0.552 44.663 45.100 0.192 0.000 1.074 243 G HN 0.805 nan 8.290 nan 0.000 0.564 244 E N -0.608 119.692 120.200 0.168 0.000 2.404 244 E HA 0.449 4.799 4.350 -0.000 0.000 0.261 244 E C 0.258 176.776 176.600 -0.135 0.000 1.074 244 E CA 0.552 56.999 56.400 0.078 0.000 0.917 244 E CB 0.865 30.591 29.700 0.044 0.000 0.965 244 E HN 0.617 nan 8.360 nan 0.000 0.433 245 G N 0.689 109.032 108.800 -0.762 0.000 2.550 245 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 245 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 245 G C -1.226 172.943 174.900 -1.217 0.000 1.402 245 G CA -0.805 43.668 45.100 -1.046 0.000 0.784 245 G HN 0.439 nan 8.290 nan 0.000 0.482 246 M N -0.999 118.194 119.600 -0.679 0.000 2.618 246 M HA 0.849 5.329 4.480 -0.000 0.000 0.281 246 M C -1.662 174.516 176.300 -0.203 0.000 1.267 246 M CA -1.073 53.989 55.300 -0.397 0.000 0.845 246 M CB 2.152 34.559 32.600 -0.322 0.000 1.732 246 M HN 0.387 nan 8.290 nan 0.000 0.461 247 V N 1.609 121.404 119.914 -0.197 0.000 2.604 247 V HA 0.638 4.758 4.120 -0.000 0.000 0.305 247 V C -1.428 174.571 176.094 -0.158 0.000 1.043 247 V CA -0.357 61.861 62.300 -0.137 0.000 0.888 247 V CB 1.973 33.669 31.823 -0.212 0.000 0.995 247 V HN 0.749 nan 8.190 nan 0.000 0.429 248 F N 1.673 121.733 119.950 0.183 0.000 2.507 248 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 248 F C -0.112 175.988 175.800 0.500 0.000 1.116 248 F CA -0.496 57.695 58.000 0.319 0.000 0.930 248 F CB 1.979 41.128 39.000 0.248 0.000 1.146 248 F HN 0.419 nan 8.300 nan 0.000 0.447 249 D N 1.441 122.190 120.400 0.581 0.000 2.498 249 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 249 D C -0.930 175.468 176.300 0.163 0.000 1.070 249 D CA -0.243 53.978 54.000 0.369 0.000 0.842 249 D CB 2.436 43.374 40.800 0.229 0.000 1.361 249 D HN 0.089 nan 8.370 nan 0.000 0.484 250 V N 2.912 122.693 119.914 -0.220 0.000 2.686 250 V HA 0.135 4.255 4.120 -0.000 0.000 0.295 250 V C 0.347 176.345 176.094 -0.160 0.000 1.055 250 V CA -0.549 61.464 62.300 -0.479 0.000 1.050 250 V CB 0.636 31.995 31.823 -0.773 0.000 0.984 250 V HN 0.460 nan 8.190 nan 0.000 0.482 251 N N 3.132 121.774 118.700 -0.096 0.000 2.399 251 N HA 0.115 4.855 4.740 -0.000 0.000 0.259 251 N C 0.200 175.688 175.510 -0.037 0.000 1.160 251 N CA 0.146 53.184 53.050 -0.020 0.000 0.946 251 N CB 0.790 39.289 38.487 0.019 0.000 1.156 251 N HN 0.800 nan 8.380 nan 0.000 0.489 252 S N 0.939 116.635 115.700 -0.007 0.000 3.430 252 S HA -0.176 4.293 4.470 -0.000 0.000 0.442 252 S C 1.197 175.785 174.600 -0.020 0.000 0.845 252 S CA -0.056 58.156 58.200 0.020 0.000 1.357 252 S CB -1.025 62.195 63.200 0.034 0.000 0.925 252 S HN 0.597 nan 8.310 nan 0.000 0.642 253 L N 2.533 123.723 121.223 -0.054 0.000 1.956 253 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 253 L C 1.884 178.618 176.870 -0.225 0.000 1.073 253 L CA 2.218 56.943 54.840 -0.192 0.000 0.762 253 L CB -0.589 41.308 42.059 -0.270 0.000 0.889 253 L HN 0.683 nan 8.230 nan 0.000 0.433 254 Y N -0.498 119.738 120.300 -0.106 0.000 2.163 254 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 254 Y C -0.238 175.605 175.900 -0.096 0.000 1.136 254 Y CA 1.589 59.593 58.100 -0.159 0.000 1.147 254 Y CB -2.145 36.154 38.460 -0.269 0.000 0.987 254 Y HN 0.284 nan 8.280 nan 0.000 0.509 255 P HA -0.199 nan 4.420 nan 0.000 0.218 255 P C 1.290 178.647 177.300 0.095 0.000 1.148 255 P CA 2.214 65.378 63.100 0.107 0.000 0.822 255 P CB -0.097 31.683 31.700 0.134 0.000 0.784 256 A N -0.550 122.292 122.820 0.036 0.000 1.898 256 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 256 A C 2.206 179.803 177.584 0.023 0.000 1.181 256 A CA 1.355 53.409 52.037 0.028 0.000 0.620 256 A CB -1.126 17.850 19.000 -0.040 0.000 0.819 256 A HN 0.083 nan 8.150 nan 0.000 0.442 257 Q N -0.395 119.377 119.800 -0.048 0.000 2.084 257 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 257 Q C 2.120 178.092 176.000 -0.046 0.000 0.978 257 Q CA 1.684 57.443 55.803 -0.074 0.000 0.844 257 Q CB -0.594 28.107 28.738 -0.061 0.000 0.898 257 Q HN 0.775 nan 8.270 nan 0.000 0.426 258 M N -0.982 118.595 119.600 -0.038 0.000 2.213 258 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 258 M C 1.915 178.299 176.300 0.140 0.000 1.062 258 M CA 1.290 56.542 55.300 -0.079 0.000 1.105 258 M CB -0.356 31.986 32.600 -0.429 0.000 1.385 258 M HN 0.126 nan 8.290 nan 0.000 0.417 259 Y N 0.304 120.633 120.300 0.048 0.000 2.242 259 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 259 Y C 2.475 178.411 175.900 0.059 0.000 1.137 259 Y CA 1.755 59.916 58.100 0.102 0.000 1.181 259 Y CB 0.285 38.797 38.460 0.087 0.000 0.989 259 Y HN 0.311 nan 8.280 nan 0.000 0.527 260 S N -1.962 113.785 115.700 0.078 0.000 2.651 260 S HA 0.309 4.779 4.470 -0.000 0.000 0.259 260 S C 0.361 174.863 174.600 -0.163 0.000 1.073 260 S CA -0.644 57.539 58.200 -0.029 0.000 1.090 260 S CB 0.155 63.386 63.200 0.052 0.000 1.042 260 S HN -0.045 nan 8.310 nan 0.000 0.581 261 R N 1.362 121.688 120.500 -0.291 0.000 2.738 261 R HA 0.329 4.669 4.340 -0.000 0.000 0.268 261 R C -0.352 175.765 176.300 -0.305 0.000 1.062 261 R CA -0.751 54.977 56.100 -0.620 0.000 1.158 261 R CB -0.068 29.500 30.300 -1.221 0.000 1.046 261 R HN 0.348 nan 8.270 nan 0.000 0.493 262 L N 2.870 123.957 121.223 -0.226 0.000 2.433 262 L HA 0.205 4.544 4.340 -0.000 0.000 0.275 262 L C -0.626 176.346 176.870 0.169 0.000 1.128 262 L CA 0.618 55.487 54.840 0.049 0.000 0.875 262 L CB -0.052 42.101 42.059 0.156 0.000 1.171 262 L HN 0.362 nan 8.230 nan 0.000 0.463 263 L N 7.276 128.566 121.223 0.111 0.000 2.341 263 L HA 0.652 4.992 4.340 -0.000 0.000 0.267 263 L C -2.191 174.706 176.870 0.046 0.000 1.009 263 L CA -1.996 52.911 54.840 0.111 0.000 0.819 263 L CB 2.151 44.335 42.059 0.208 0.000 1.323 263 L HN 0.489 nan 8.230 nan 0.000 0.425 264 P HA 0.238 nan 4.420 nan 0.000 0.277 264 P C -1.733 175.743 177.300 0.293 0.000 1.240 264 P CA -0.007 63.070 63.100 -0.039 0.000 0.798 264 P CB 0.874 32.329 31.700 -0.409 0.000 0.979 265 Y N -1.432 118.971 120.300 0.172 0.000 2.656 265 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 265 Y C -0.094 175.884 175.900 0.130 0.000 1.179 265 Y CA -0.474 57.659 58.100 0.056 0.000 1.050 265 Y CB 0.540 38.911 38.460 -0.148 0.000 1.308 265 Y HN 0.939 nan 8.280 nan 0.000 0.456 266 G N 1.149 110.005 108.800 0.093 0.000 2.828 266 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.463 266 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.463 266 G C -1.075 173.984 174.900 0.265 0.000 1.394 266 G CA -0.260 44.891 45.100 0.085 0.000 0.862 266 G HN 1.031 nan 8.290 nan 0.000 0.540 267 E N 0.911 121.237 120.200 0.211 0.000 2.289 267 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 267 E C -1.886 174.846 176.600 0.221 0.000 1.032 267 E CA -1.381 55.164 56.400 0.242 0.000 0.854 267 E CB 0.777 30.576 29.700 0.166 0.000 1.046 267 E HN 0.319 nan 8.360 nan 0.000 0.409 268 P HA 0.119 nan 4.420 nan 0.000 0.272 268 P C -0.782 176.466 177.300 -0.087 0.000 1.223 268 P CA 0.073 63.135 63.100 -0.065 0.000 0.784 268 P CB 0.647 32.228 31.700 -0.199 0.000 0.923 269 I N 1.363 121.813 120.570 -0.199 0.000 2.406 269 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 269 I C -0.231 175.823 176.117 -0.104 0.000 0.999 269 I CA -1.086 60.098 61.300 -0.194 0.000 1.124 269 I CB 1.787 39.534 38.000 -0.422 0.000 1.289 269 I HN -0.017 nan 8.210 nan 0.000 0.441 270 V N 6.979 126.855 119.914 -0.063 0.000 2.686 270 V HA 0.294 4.413 4.120 -0.000 0.000 0.295 270 V C -0.293 175.824 176.094 0.038 0.000 1.055 270 V CA -0.076 62.195 62.300 -0.049 0.000 1.050 270 V CB 0.882 32.682 31.823 -0.039 0.000 0.984 270 V HN 0.568 nan 8.190 nan 0.000 0.482 271 F N 1.545 121.483 119.950 -0.020 0.000 2.626 271 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 271 F C -0.634 175.169 175.800 0.005 0.000 1.088 271 F CA -1.148 56.832 58.000 -0.033 0.000 0.949 271 F CB 1.488 40.450 39.000 -0.064 0.000 1.322 271 F HN 0.327 nan 8.300 nan 0.000 0.461 272 E N 1.242 121.577 120.200 0.225 0.000 2.202 272 E HA 0.603 4.953 4.350 -0.000 0.000 0.272 272 E C 0.486 177.221 176.600 0.225 0.000 0.951 272 E CA 0.111 56.584 56.400 0.123 0.000 0.813 272 E CB 1.380 31.119 29.700 0.066 0.000 1.151 272 E HN 1.179 nan 8.360 nan 0.000 0.398 273 G N 2.420 111.309 108.800 0.148 0.000 2.525 273 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 273 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 273 G C -0.276 174.784 174.900 0.267 0.000 1.238 273 G CA 0.101 45.298 45.100 0.162 0.000 0.926 273 G HN 0.525 nan 8.290 nan 0.000 0.574 274 K N -0.045 120.426 120.400 0.119 0.000 2.234 274 K HA 0.473 4.793 4.320 -0.000 0.000 0.282 274 K C 0.138 176.645 176.600 -0.156 0.000 1.039 274 K CA -0.668 55.559 56.287 -0.100 0.000 0.928 274 K CB 0.548 32.758 32.500 -0.483 0.000 1.039 274 K HN 0.648 nan 8.250 nan 0.000 0.470 275 Y N 3.749 123.848 120.300 -0.335 0.000 2.712 275 Y HA 0.103 4.653 4.550 -0.000 0.000 0.333 275 Y C -0.877 174.706 175.900 -0.529 0.000 1.225 275 Y CA 0.175 57.802 58.100 -0.789 0.000 1.499 275 Y CB 0.594 38.394 38.460 -1.100 0.000 1.288 275 Y HN 0.212 nan 8.280 nan 0.000 0.575 276 V N 7.685 126.889 119.914 -1.183 0.000 2.555 276 V HA 0.054 4.174 4.120 -0.000 0.000 0.302 276 V C -0.401 175.078 176.094 -1.025 0.000 1.038 276 V CA -1.473 60.379 62.300 -0.746 0.000 0.887 276 V CB 1.447 32.994 31.823 -0.460 0.000 0.991 276 V HN 0.961 nan 8.190 nan 0.000 0.434 277 W N 5.008 125.976 121.300 -0.552 0.000 2.484 277 W HA -0.034 4.626 4.660 -0.000 0.000 0.337 277 W C -0.562 175.779 176.519 -0.297 0.000 1.214 277 W CA 0.786 57.966 57.345 -0.275 0.000 1.296 277 W CB 0.479 29.903 29.460 -0.059 0.000 1.174 277 W HN 0.693 nan 8.180 nan 0.000 0.564 278 D N 5.516 125.178 120.400 -1.230 0.000 2.473 278 D HA 0.029 4.669 4.640 -0.000 0.000 0.253 278 D C 1.024 176.715 176.300 -1.015 0.000 1.233 278 D CA -0.229 53.262 54.000 -0.849 0.000 0.908 278 D CB 1.164 41.688 40.800 -0.460 0.000 1.170 278 D HN 0.406 nan 8.370 nan 0.000 0.558 279 E N 1.913 121.721 120.200 -0.653 0.000 2.147 279 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 279 E C 0.577 177.073 176.600 -0.173 0.000 1.005 279 E CA 1.337 57.602 56.400 -0.226 0.000 0.810 279 E CB 0.364 30.096 29.700 0.054 0.000 0.736 279 E HN 0.608 nan 8.360 nan 0.000 0.460 280 D N -1.286 119.031 120.400 -0.138 0.000 2.346 280 D HA -0.046 4.594 4.640 -0.000 0.000 0.206 280 D C 0.013 176.095 176.300 -0.363 0.000 1.001 280 D CA 0.441 54.344 54.000 -0.162 0.000 0.871 280 D CB 0.210 40.969 40.800 -0.068 0.000 0.943 280 D HN 0.212 nan 8.370 nan 0.000 0.518 281 Y N 0.587 120.764 120.300 -0.205 0.000 2.658 281 Y HA 0.223 4.773 4.550 -0.000 0.000 0.362 281 Y C -1.726 174.093 175.900 -0.136 0.000 1.017 281 Y CA -1.908 56.115 58.100 -0.127 0.000 1.134 281 Y CB 1.479 39.885 38.460 -0.089 0.000 1.144 281 Y HN -0.108 nan 8.280 nan 0.000 0.655 282 P HA -0.073 nan 4.420 nan 0.000 0.230 282 P C -0.003 177.355 177.300 0.096 0.000 1.158 282 P CA 1.105 64.132 63.100 -0.122 0.000 0.769 282 P CB 1.044 32.757 31.700 0.022 0.000 0.807 283 L N 0.717 122.003 121.223 0.105 0.000 2.330 283 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 283 L C 0.516 177.585 176.870 0.332 0.000 1.013 283 L CA -0.924 53.978 54.840 0.103 0.000 0.816 283 L CB 1.600 43.514 42.059 -0.241 0.000 1.287 283 L HN 0.140 nan 8.230 nan 0.000 0.435 284 H N 1.229 120.475 119.070 0.294 0.000 3.003 284 H HA 0.514 5.070 4.556 -0.000 0.000 0.327 284 H C -1.844 173.795 175.328 0.518 0.000 1.353 284 H CA -0.905 55.389 56.048 0.410 0.000 1.142 284 H CB 1.753 31.485 29.762 -0.051 0.000 1.864 284 H HN 0.450 nan 8.280 nan 0.000 0.529 285 I N 1.919 122.847 120.570 0.597 0.000 2.389 285 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 285 I C -0.497 175.896 176.117 0.460 0.000 0.999 285 I CA -0.531 61.012 61.300 0.405 0.000 1.129 285 I CB 2.028 40.317 38.000 0.481 0.000 1.288 285 I HN 0.466 nan 8.210 nan 0.000 0.444 286 Q N 5.704 125.714 119.800 0.351 0.000 2.316 286 Q HA 0.271 4.611 4.340 -0.000 0.000 0.264 286 Q C -0.905 175.108 176.000 0.023 0.000 0.987 286 Q CA -0.503 55.489 55.803 0.315 0.000 0.852 286 Q CB 1.145 30.152 28.738 0.449 0.000 1.287 286 Q HN 0.616 nan 8.270 nan 0.000 0.448 287 H N 5.274 124.085 119.070 -0.431 0.000 2.761 287 H HA 0.404 4.960 4.556 -0.000 0.000 0.284 287 H C -1.049 174.004 175.328 -0.457 0.000 1.105 287 H CA -0.580 54.881 56.048 -0.979 0.000 1.352 287 H CB 0.520 29.293 29.762 -1.648 0.000 1.423 287 H HN 0.697 nan 8.280 nan 0.000 0.464 288 I N 5.223 125.706 120.570 -0.145 0.000 2.530 288 I HA 0.375 4.545 4.170 -0.000 0.000 0.297 288 I C -1.054 174.953 176.117 -0.185 0.000 1.011 288 I CA -1.178 59.993 61.300 -0.215 0.000 1.107 288 I CB 1.475 39.354 38.000 -0.202 0.000 1.285 288 I HN 0.617 nan 8.210 nan 0.000 0.436 289 R N 7.118 127.469 120.500 -0.248 0.000 2.343 289 R HA 0.696 5.036 4.340 -0.000 0.000 0.320 289 R C -1.177 175.042 176.300 -0.135 0.000 0.956 289 R CA -0.211 55.799 56.100 -0.149 0.000 0.836 289 R CB 1.030 31.234 30.300 -0.161 0.000 1.151 289 R HN 0.900 nan 8.270 nan 0.000 0.450 290 C N 0.112 119.379 119.300 -0.055 0.000 3.249 290 C HA 0.551 5.010 4.460 -0.000 0.000 0.350 290 C C -1.381 173.632 174.990 0.039 0.000 1.431 290 C CA -1.022 57.981 59.018 -0.026 0.000 1.209 290 C CB 1.347 29.051 27.740 -0.060 0.000 1.546 290 C HN 0.838 nan 8.230 nan 0.000 0.450 291 E N 0.105 120.326 120.200 0.036 0.000 2.227 291 E HA 0.825 5.175 4.350 -0.000 0.000 0.268 291 E C -1.386 175.195 176.600 -0.033 0.000 0.907 291 E CA -0.275 56.103 56.400 -0.036 0.000 0.786 291 E CB 2.246 31.981 29.700 0.057 0.000 1.191 291 E HN 0.650 nan 8.360 nan 0.000 0.411 292 F N -0.882 119.005 119.950 -0.105 0.000 2.631 292 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 292 F C -0.906 174.875 175.800 -0.031 0.000 1.097 292 F CA -1.043 56.833 58.000 -0.207 0.000 0.952 292 F CB 1.478 40.328 39.000 -0.249 0.000 1.307 292 F HN 0.063 nan 8.300 nan 0.000 0.450 293 E N 2.444 122.768 120.200 0.207 0.000 2.241 293 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 293 E C -1.519 175.258 176.600 0.295 0.000 0.882 293 E CA -0.858 55.697 56.400 0.258 0.000 0.769 293 E CB 2.808 32.631 29.700 0.205 0.000 1.185 293 E HN 0.806 nan 8.360 nan 0.000 0.415 294 L N 3.052 124.427 121.223 0.253 0.000 2.455 294 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 294 L C 0.192 176.990 176.870 -0.120 0.000 1.174 294 L CA 0.436 55.166 54.840 -0.184 0.000 0.869 294 L CB 0.149 42.085 42.059 -0.205 0.000 1.130 294 L HN 0.302 nan 8.230 nan 0.000 0.474 295 K N 2.877 123.140 120.400 -0.228 0.000 2.219 295 K HA 0.115 4.435 4.320 -0.000 0.000 0.258 295 K C -0.254 176.329 176.600 -0.028 0.000 1.008 295 K CA -0.440 55.760 56.287 -0.144 0.000 0.928 295 K CB 0.434 32.728 32.500 -0.343 0.000 0.983 295 K HN 0.538 nan 8.250 nan 0.000 0.484 296 E N 0.195 120.406 120.200 0.018 0.000 2.290 296 E HA 0.150 4.500 4.350 -0.000 0.000 0.277 296 E C 0.413 177.016 176.600 0.005 0.000 1.035 296 E CA 0.976 57.392 56.400 0.026 0.000 0.873 296 E CB 0.493 30.210 29.700 0.028 0.000 1.029 296 E HN 0.674 nan 8.360 nan 0.000 0.419 297 G N 3.211 111.938 108.800 -0.121 0.000 2.132 297 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.234 297 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.234 297 G C -0.654 173.502 174.900 -1.240 0.000 0.989 297 G CA 0.168 44.945 45.100 -0.539 0.000 0.676 297 G HN 0.404 nan 8.290 nan 0.000 0.522 298 Y N -0.714 119.149 120.300 -0.727 0.000 2.499 298 Y HA 0.675 5.225 4.550 -0.000 0.000 0.347 298 Y C 0.861 176.540 175.900 -0.368 0.000 0.987 298 Y CA -1.213 56.462 58.100 -0.708 0.000 1.044 298 Y CB 1.323 39.378 38.460 -0.675 0.000 1.245 298 Y HN 0.122 nan 8.280 nan 0.000 0.461 299 I N 4.977 125.475 120.570 -0.120 0.000 2.474 299 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 299 I C -2.268 173.725 176.117 -0.207 0.000 1.048 299 I CA -1.886 59.255 61.300 -0.265 0.000 1.383 299 I CB 0.876 38.595 38.000 -0.469 0.000 1.412 299 I HN 0.306 nan 8.210 nan 0.000 0.531 300 P HA 0.050 nan 4.420 nan 0.000 0.271 300 P C 0.331 177.586 177.300 -0.075 0.000 1.216 300 P CA -0.014 62.998 63.100 -0.148 0.000 0.776 300 P CB 0.667 32.338 31.700 -0.048 0.000 0.881 301 T N -1.363 113.316 114.554 0.209 0.000 2.986 301 T HA 0.204 4.554 4.350 -0.000 0.000 0.264 301 T C 0.650 175.462 174.700 0.186 0.000 0.964 301 T CA 0.109 62.293 62.100 0.139 0.000 0.895 301 T CB 0.051 68.844 68.868 -0.125 0.000 1.163 301 T HN 0.064 nan 8.240 nan 0.000 0.517 302 I N 4.201 124.874 120.570 0.172 0.000 2.379 302 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 302 I C 0.076 176.152 176.117 -0.068 0.000 1.063 302 I CA -0.120 61.115 61.300 -0.109 0.000 1.351 302 I CB 0.105 37.827 38.000 -0.463 0.000 1.410 302 I HN 0.589 nan 8.210 nan 0.000 0.505 303 Q N 7.111 126.749 119.800 -0.270 0.000 2.372 303 Q HA 0.734 5.074 4.340 -0.000 0.000 0.273 303 Q C -1.013 174.718 176.000 -0.449 0.000 1.078 303 Q CA -0.907 54.606 55.803 -0.483 0.000 0.806 303 Q CB 2.588 30.803 28.738 -0.873 0.000 1.332 303 Q HN 0.507 nan 8.270 nan 0.000 0.435 304 I N -0.256 120.152 120.570 -0.270 0.000 2.612 304 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 304 I C 0.038 176.202 176.117 0.078 0.000 1.011 304 I CA -1.073 60.181 61.300 -0.076 0.000 1.326 304 I CB 0.749 38.729 38.000 -0.034 0.000 1.427 304 I HN 0.627 nan 8.210 nan 0.000 0.537 305 K N 4.694 125.216 120.400 0.203 0.000 2.276 305 K HA 0.362 4.682 4.320 -0.000 0.000 0.283 305 K C -0.482 176.221 176.600 0.173 0.000 1.044 305 K CA -0.336 56.114 56.287 0.273 0.000 0.944 305 K CB 0.802 33.422 32.500 0.200 0.000 1.012 305 K HN 0.658 nan 8.250 nan 0.000 0.472 306 R N 1.467 122.082 120.500 0.192 0.000 2.944 306 R HA 0.252 4.592 4.340 -0.000 0.000 0.233 306 R C -0.332 176.128 176.300 0.267 0.000 1.346 306 R CA -0.952 55.276 56.100 0.214 0.000 1.082 306 R CB 1.095 31.528 30.300 0.221 0.000 1.434 306 R HN 0.591 nan 8.270 nan 0.000 0.510 307 S N -0.218 115.753 115.700 0.453 0.000 2.580 307 S HA 0.067 4.537 4.470 -0.000 0.000 0.274 307 S C 0.948 175.673 174.600 0.208 0.000 1.329 307 S CA -0.434 57.972 58.200 0.344 0.000 1.036 307 S CB 0.692 64.094 63.200 0.337 0.000 0.919 307 S HN 0.510 nan 8.310 nan 0.000 0.515 308 R N 2.012 122.554 120.500 0.069 0.000 2.261 308 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 308 R C 0.886 176.988 176.300 -0.331 0.000 1.141 308 R CA 1.723 57.711 56.100 -0.187 0.000 1.001 308 R CB -0.395 29.671 30.300 -0.390 0.000 0.866 308 R HN 0.647 nan 8.270 nan 0.000 0.468 309 F N -1.211 118.670 119.950 -0.115 0.000 2.383 309 F HA 0.121 4.647 4.527 -0.000 0.000 0.287 309 F C 0.727 176.444 175.800 -0.137 0.000 1.069 309 F CA -0.555 57.340 58.000 -0.175 0.000 1.402 309 F CB -0.546 38.272 39.000 -0.304 0.000 1.116 309 F HN -0.183 nan 8.300 nan 0.000 0.549 310 Y N 2.328 122.766 120.300 0.229 0.000 2.610 310 Y HA 0.126 4.676 4.550 -0.000 0.000 0.332 310 Y C 0.461 176.426 175.900 0.109 0.000 1.201 310 Y CA -0.062 58.125 58.100 0.144 0.000 1.465 310 Y CB 0.174 38.704 38.460 0.117 0.000 1.283 310 Y HN -0.176 nan 8.280 nan 0.000 0.563 311 K N 2.562 123.119 120.400 0.260 0.000 2.324 311 K HA 0.703 5.023 4.320 -0.000 0.000 0.253 311 K C -0.059 176.639 176.600 0.162 0.000 0.932 311 K CA -0.508 55.887 56.287 0.179 0.000 0.799 311 K CB 2.192 34.777 32.500 0.142 0.000 1.154 311 K HN 0.922 nan 8.250 nan 0.000 0.425 312 G N 1.877 110.764 108.800 0.145 0.000 2.462 312 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.685 312 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.685 312 G C -1.504 173.457 174.900 0.101 0.000 1.295 312 G CA -1.035 44.144 45.100 0.131 0.000 0.941 312 G HN 0.541 nan 8.290 nan 0.000 0.554 313 N N 0.819 119.565 118.700 0.077 0.000 2.342 313 N HA 0.473 5.213 4.740 -0.000 0.000 0.293 313 N C -1.137 174.303 175.510 -0.117 0.000 1.026 313 N CA -0.537 52.477 53.050 -0.060 0.000 0.857 313 N CB 2.241 40.690 38.487 -0.064 0.000 1.256 313 N HN 0.536 nan 8.380 nan 0.000 0.484 314 E N 2.139 122.184 120.200 -0.260 0.000 2.145 314 E HA 0.280 4.630 4.350 -0.000 0.000 0.270 314 E C -1.073 175.331 176.600 -0.326 0.000 0.906 314 E CA -0.440 55.868 56.400 -0.153 0.000 0.761 314 E CB 1.025 30.674 29.700 -0.085 0.000 1.116 314 E HN 0.418 nan 8.360 nan 0.000 0.408 315 Y N 1.884 122.231 120.300 0.079 0.000 2.419 315 Y HA 0.400 4.950 4.550 -0.000 0.000 0.328 315 Y C 0.374 176.355 175.900 0.135 0.000 1.162 315 Y CA -0.767 57.390 58.100 0.095 0.000 1.174 315 Y CB 1.263 39.806 38.460 0.139 0.000 1.228 315 Y HN 0.271 nan 8.280 nan 0.000 0.473 316 L N 2.919 124.330 121.223 0.313 0.000 2.280 316 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 316 L C 0.768 177.938 176.870 0.499 0.000 1.023 316 L CA -0.483 54.565 54.840 0.347 0.000 0.819 316 L CB 1.418 43.696 42.059 0.365 0.000 1.212 316 L HN 0.720 nan 8.230 nan 0.000 0.420 317 K N 1.145 121.786 120.400 0.401 0.000 2.314 317 K HA 0.066 4.386 4.320 -0.000 0.000 0.198 317 K C 0.515 177.379 176.600 0.439 0.000 1.045 317 K CA 0.434 56.955 56.287 0.390 0.000 0.988 317 K CB 0.459 33.100 32.500 0.236 0.000 0.783 317 K HN 0.734 nan 8.250 nan 0.000 0.484 318 S N -1.406 114.479 115.700 0.307 0.000 2.611 318 S HA 0.113 4.583 4.470 -0.000 0.000 0.268 318 S C 0.199 174.517 174.600 -0.469 0.000 1.156 318 S CA -0.719 57.459 58.200 -0.036 0.000 0.817 318 S CB 1.449 64.642 63.200 -0.013 0.000 1.122 318 S HN 0.027 nan 8.310 nan 0.000 0.466 319 S N 0.085 115.186 115.700 -0.999 0.000 2.650 319 S HA 0.436 4.906 4.470 -0.000 0.000 0.219 319 S C 1.413 175.831 174.600 -0.305 0.000 0.960 319 S CA 0.105 57.827 58.200 -0.797 0.000 0.925 319 S CB -0.795 61.852 63.200 -0.922 0.000 0.775 319 S HN 2.441 nan 8.310 nan 0.000 0.525 320 G N 1.190 109.870 108.800 -0.200 0.000 2.314 320 G HA2 0.077 4.037 3.960 -0.000 0.000 0.292 320 G HA3 0.077 4.037 3.960 -0.000 0.000 0.292 320 G C 0.953 175.805 174.900 -0.079 0.000 1.059 320 G CA 0.073 45.116 45.100 -0.096 0.000 0.982 320 G HN 1.715 nan 8.290 nan 0.000 0.505 321 G N -1.394 107.358 108.800 -0.081 0.000 2.187 321 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.261 321 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.261 321 G C 0.168 175.035 174.900 -0.055 0.000 1.000 321 G CA 1.535 46.603 45.100 -0.054 0.000 0.718 321 G HN 1.304 nan 8.290 nan 0.000 0.519 322 E N -0.688 119.465 120.200 -0.078 0.000 2.343 322 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 322 E C 0.969 177.525 176.600 -0.075 0.000 0.895 322 E CA -1.101 55.263 56.400 -0.061 0.000 0.767 322 E CB 1.585 31.256 29.700 -0.049 0.000 1.248 322 E HN 0.472 nan 8.360 nan 0.000 0.440 323 I N -0.359 120.184 120.570 -0.045 0.000 2.882 323 I HA 0.621 4.791 4.170 -0.000 0.000 0.286 323 I C -0.340 175.764 176.117 -0.021 0.000 1.139 323 I CA -0.402 60.877 61.300 -0.035 0.000 1.379 323 I CB 1.022 39.009 38.000 -0.022 0.000 1.410 323 I HN 0.411 nan 8.210 nan 0.000 0.594 324 A N 3.543 126.371 122.820 0.013 0.000 2.414 324 A HA 0.511 4.831 4.320 -0.000 0.000 0.306 324 A C -1.173 176.444 177.584 0.056 0.000 1.054 324 A CA -0.745 51.328 52.037 0.061 0.000 0.724 324 A CB 1.265 20.369 19.000 0.173 0.000 1.267 324 A HN 0.810 nan 8.150 nan 0.000 0.418 325 D N 1.869 122.301 120.400 0.053 0.000 2.280 325 D HA 0.560 5.200 4.640 -0.000 0.000 0.236 325 D C -0.929 175.378 176.300 0.011 0.000 1.082 325 D CA 0.258 54.293 54.000 0.059 0.000 0.834 325 D CB 1.526 42.393 40.800 0.111 0.000 1.100 325 D HN 0.420 nan 8.370 nan 0.000 0.486 326 L N 1.368 122.566 121.223 -0.041 0.000 2.388 326 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 326 L C -1.074 175.707 176.870 -0.148 0.000 0.998 326 L CA -1.020 53.793 54.840 -0.044 0.000 0.817 326 L CB 2.110 44.127 42.059 -0.071 0.000 1.338 326 L HN 0.241 nan 8.230 nan 0.000 0.414 327 W N 3.912 125.189 121.300 -0.037 0.000 2.296 327 W HA 0.687 5.347 4.660 -0.000 0.000 0.316 327 W C -0.880 175.638 176.519 -0.001 0.000 1.022 327 W CA -0.123 57.229 57.345 0.011 0.000 1.324 327 W CB 1.054 30.538 29.460 0.040 0.000 1.227 327 W HN 0.141 nan 8.180 nan 0.000 0.409 328 L N 3.446 124.743 121.223 0.123 0.000 2.362 328 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 328 L C 0.713 177.551 176.870 -0.053 0.000 1.002 328 L CA -1.052 53.792 54.840 0.007 0.000 0.818 328 L CB 1.892 43.919 42.059 -0.052 0.000 1.298 328 L HN 0.363 nan 8.230 nan 0.000 0.420 329 S N 0.244 115.817 115.700 -0.213 0.000 2.614 329 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 329 S C 1.030 175.413 174.600 -0.361 0.000 1.303 329 S CA -0.521 57.441 58.200 -0.397 0.000 1.000 329 S CB 0.778 63.438 63.200 -0.899 0.000 0.935 329 S HN 0.799 nan 8.310 nan 0.000 0.551 330 N N 0.906 119.352 118.700 -0.423 0.000 2.289 330 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 330 N C 1.441 176.775 175.510 -0.294 0.000 1.016 330 N CA 1.200 54.000 53.050 -0.416 0.000 0.872 330 N CB -0.809 37.420 38.487 -0.430 0.000 0.973 330 N HN 0.416 nan 8.380 nan 0.000 0.433 331 V N 2.205 121.872 119.914 -0.413 0.000 2.307 331 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 331 V C 2.081 177.948 176.094 -0.378 0.000 1.045 331 V CA 1.899 63.842 62.300 -0.596 0.000 1.024 331 V CB -0.526 30.697 31.823 -1.000 0.000 0.651 331 V HN 0.223 nan 8.190 nan 0.000 0.449 332 D N -0.046 120.161 120.400 -0.322 0.000 2.097 332 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 332 D C 2.046 178.256 176.300 -0.150 0.000 0.989 332 D CA 1.207 55.085 54.000 -0.204 0.000 0.827 332 D CB -0.226 40.463 40.800 -0.185 0.000 0.966 332 D HN 0.301 nan 8.370 nan 0.000 0.456 333 L N 1.647 122.786 121.223 -0.139 0.000 2.042 333 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 333 L C 1.990 178.838 176.870 -0.036 0.000 1.076 333 L CA 1.747 56.544 54.840 -0.072 0.000 0.749 333 L CB -0.529 41.523 42.059 -0.011 0.000 0.893 333 L HN -0.162 nan 8.230 nan 0.000 0.432 334 E N -0.584 119.590 120.200 -0.043 0.000 2.110 334 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 334 E C 2.182 178.807 176.600 0.042 0.000 0.988 334 E CA 1.224 57.628 56.400 0.007 0.000 0.804 334 E CB -0.640 29.055 29.700 -0.009 0.000 0.745 334 E HN 0.415 nan 8.360 nan 0.000 0.458 335 L N 0.437 121.675 121.223 0.025 0.000 2.093 335 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 335 L C 2.301 179.178 176.870 0.012 0.000 1.085 335 L CA 1.428 56.291 54.840 0.038 0.000 0.755 335 L CB -0.371 41.678 42.059 -0.017 0.000 0.904 335 L HN 0.116 nan 8.230 nan 0.000 0.435 336 M N -1.045 118.546 119.600 -0.016 0.000 2.132 336 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 336 M C 2.017 178.364 176.300 0.079 0.000 1.065 336 M CA 1.647 56.958 55.300 0.018 0.000 1.122 336 M CB -0.071 32.416 32.600 -0.188 0.000 1.365 336 M HN 0.126 nan 8.290 nan 0.000 0.411 337 K N -0.033 120.382 120.400 0.026 0.000 2.362 337 K HA -0.182 4.138 4.320 -0.000 0.000 0.200 337 K C 1.787 178.391 176.600 0.006 0.000 1.046 337 K CA 1.381 57.681 56.287 0.021 0.000 0.952 337 K CB -0.074 32.445 32.500 0.032 0.000 0.753 337 K HN 0.538 nan 8.250 nan 0.000 0.466 338 E N -0.143 120.078 120.200 0.036 0.000 2.216 338 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 338 E C 1.406 177.854 176.600 -0.254 0.000 0.973 338 E CA 0.419 56.802 56.400 -0.028 0.000 0.851 338 E CB 0.278 30.045 29.700 0.112 0.000 0.804 338 E HN 0.462 nan 8.360 nan 0.000 0.477 339 H N -1.609 117.299 119.070 -0.271 0.000 2.582 339 H HA 0.090 4.646 4.556 -0.000 0.000 0.269 339 H C -0.147 174.864 175.328 -0.527 0.000 0.962 339 H CA 0.251 56.007 56.048 -0.487 0.000 1.230 339 H CB 0.655 30.267 29.762 -0.250 0.000 1.445 339 H HN 0.065 nan 8.280 nan 0.000 0.528 340 Y N 0.355 120.563 120.300 -0.154 0.000 2.598 340 Y HA 0.237 4.787 4.550 -0.000 0.000 0.340 340 Y C -0.099 175.701 175.900 -0.167 0.000 1.038 340 Y CA -1.281 56.740 58.100 -0.132 0.000 1.100 340 Y CB 1.270 39.675 38.460 -0.090 0.000 1.281 340 Y HN -0.097 nan 8.280 nan 0.000 0.488 341 D N 2.213 122.620 120.400 0.012 0.000 2.233 341 D HA 0.398 5.038 4.640 -0.000 0.000 0.240 341 D C -0.865 175.166 176.300 -0.448 0.000 1.074 341 D CA -0.118 53.774 54.000 -0.180 0.000 0.838 341 D CB 1.461 42.185 40.800 -0.127 0.000 1.124 341 D HN 0.337 nan 8.370 nan 0.000 0.475 342 L N 2.731 123.718 121.223 -0.394 0.000 2.317 342 L HA 0.467 4.806 4.340 -0.000 0.000 0.281 342 L C -0.551 176.086 176.870 -0.388 0.000 1.024 342 L CA -0.862 53.751 54.840 -0.378 0.000 0.810 342 L CB 0.824 42.798 42.059 -0.142 0.000 1.240 342 L HN 0.301 nan 8.230 nan 0.000 0.427 343 Y N 0.735 121.054 120.300 0.032 0.000 2.570 343 Y HA 0.303 4.853 4.550 -0.000 0.000 0.345 343 Y C 0.384 176.271 175.900 -0.022 0.000 1.014 343 Y CA -1.449 56.653 58.100 0.002 0.000 1.063 343 Y CB 1.379 39.836 38.460 -0.004 0.000 1.272 343 Y HN 0.581 nan 8.280 nan 0.000 0.477 344 N N -0.118 118.671 118.700 0.147 0.000 2.698 344 N HA -0.161 4.579 4.740 -0.000 0.000 0.258 344 N C -1.112 174.389 175.510 -0.015 0.000 0.978 344 N CA 0.402 53.482 53.050 0.049 0.000 0.777 344 N CB -1.165 37.346 38.487 0.040 0.000 0.907 344 N HN 0.283 nan 8.380 nan 0.000 0.543 345 V N 0.161 120.048 119.914 -0.045 0.000 2.555 345 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 345 V C 0.824 176.785 176.094 -0.222 0.000 1.044 345 V CA 0.099 62.293 62.300 -0.176 0.000 1.026 345 V CB 1.543 33.241 31.823 -0.209 0.000 0.981 345 V HN 0.273 nan 8.190 nan 0.000 0.480 346 E N 3.501 123.509 120.200 -0.320 0.000 2.265 346 E HA 0.377 4.727 4.350 -0.000 0.000 0.262 346 E C -1.780 174.608 176.600 -0.354 0.000 0.889 346 E CA -0.667 55.586 56.400 -0.245 0.000 0.789 346 E CB 1.282 30.891 29.700 -0.151 0.000 1.221 346 E HN 0.656 nan 8.360 nan 0.000 0.414 347 Y N 4.766 125.027 120.300 -0.065 0.000 2.452 347 Y HA 0.211 4.761 4.550 -0.000 0.000 0.348 347 Y C 1.087 176.913 175.900 -0.123 0.000 0.985 347 Y CA -0.233 57.824 58.100 -0.071 0.000 1.214 347 Y CB 0.571 39.041 38.460 0.016 0.000 1.136 347 Y HN 0.573 nan 8.280 nan 0.000 0.523 348 I N 1.178 121.646 120.570 -0.171 0.000 2.270 348 I HA -0.067 4.103 4.170 -0.000 0.000 0.239 348 I C 0.897 176.921 176.117 -0.154 0.000 1.080 348 I CA 0.913 62.051 61.300 -0.271 0.000 1.383 348 I CB 0.066 37.642 38.000 -0.707 0.000 1.097 348 I HN 0.635 nan 8.210 nan 0.000 0.420 349 S N -1.140 114.442 115.700 -0.197 0.000 2.694 349 S HA 0.756 5.226 4.470 -0.000 0.000 0.273 349 S C -0.573 173.763 174.600 -0.439 0.000 1.180 349 S CA -0.134 57.925 58.200 -0.235 0.000 0.864 349 S CB 1.496 64.619 63.200 -0.128 0.000 1.198 349 S HN 0.466 nan 8.310 nan 0.000 0.499 350 G N -0.516 107.767 108.800 -0.862 0.000 2.341 350 G HA2 0.509 4.469 3.960 -0.000 0.000 0.299 350 G HA3 0.509 4.469 3.960 -0.000 0.000 0.299 350 G C -2.474 171.987 174.900 -0.731 0.000 1.274 350 G CA -0.659 44.013 45.100 -0.713 0.000 0.853 350 G HN 1.069 nan 8.290 nan 0.000 0.493 351 L N 0.531 121.691 121.223 -0.105 0.000 2.436 351 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 351 L C -0.326 176.596 176.870 0.086 0.000 0.974 351 L CA -0.977 53.841 54.840 -0.037 0.000 0.826 351 L CB 2.508 44.513 42.059 -0.090 0.000 1.291 351 L HN 0.824 nan 8.230 nan 0.000 0.406 352 K N 1.568 121.941 120.400 -0.045 0.000 2.259 352 K HA 0.827 5.147 4.320 -0.000 0.000 0.249 352 K C -1.556 174.861 176.600 -0.306 0.000 0.942 352 K CA -0.636 55.666 56.287 0.025 0.000 0.816 352 K CB 2.145 34.818 32.500 0.288 0.000 1.155 352 K HN 0.191 nan 8.250 nan 0.000 0.428 353 F N 0.390 120.523 119.950 0.305 0.000 2.588 353 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 353 F C 0.085 175.826 175.800 -0.097 0.000 1.069 353 F CA -1.222 56.885 58.000 0.178 0.000 0.931 353 F CB 1.626 40.647 39.000 0.035 0.000 1.260 353 F HN 0.330 nan 8.300 nan 0.000 0.465 354 K N 1.125 121.358 120.400 -0.280 0.000 2.276 354 K HA 0.709 5.029 4.320 -0.000 0.000 0.259 354 K C -0.444 175.909 176.600 -0.413 0.000 1.001 354 K CA -0.324 55.564 56.287 -0.664 0.000 0.927 354 K CB 0.763 32.609 32.500 -1.090 0.000 0.969 354 K HN 0.780 nan 8.250 nan 0.000 0.490 355 A N 0.711 123.432 122.820 -0.166 0.000 2.594 355 A HA 0.700 5.020 4.320 -0.000 0.000 0.291 355 A C -0.964 176.761 177.584 0.235 0.000 1.105 355 A CA -0.543 51.544 52.037 0.083 0.000 0.694 355 A CB 2.295 21.304 19.000 0.016 0.000 1.291 355 A HN 0.573 nan 8.150 nan 0.000 0.410 356 T N -1.244 113.425 114.554 0.191 0.000 2.802 356 T HA 0.536 4.886 4.350 -0.000 0.000 0.311 356 T C 0.325 175.045 174.700 0.033 0.000 1.405 356 T CA 0.570 62.720 62.100 0.083 0.000 1.016 356 T CB 1.252 70.108 68.868 -0.021 0.000 1.352 356 T HN 1.574 nan 8.240 nan 0.000 0.498 357 T N -0.983 113.565 114.554 -0.010 0.000 3.054 357 T HA 0.354 4.704 4.350 -0.000 0.000 0.255 357 T C 1.212 175.875 174.700 -0.062 0.000 1.035 357 T CA 0.530 62.612 62.100 -0.031 0.000 0.941 357 T CB 0.224 69.064 68.868 -0.047 0.000 1.026 357 T HN 0.768 nan 8.240 nan 0.000 0.533 358 G N 0.600 109.352 108.800 -0.081 0.000 4.144 358 G HA2 0.436 4.396 3.960 -0.000 0.000 0.297 358 G HA3 0.436 4.396 3.960 -0.000 0.000 0.297 358 G C 0.808 175.643 174.900 -0.109 0.000 1.090 358 G CA -0.345 44.693 45.100 -0.104 0.000 0.870 358 G HN 0.442 nan 8.290 nan 0.000 0.532 359 L N -0.947 120.189 121.223 -0.145 0.000 2.179 359 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 359 L C 1.800 178.557 176.870 -0.187 0.000 1.096 359 L CA 1.025 55.693 54.840 -0.287 0.000 0.779 359 L CB -0.115 41.626 42.059 -0.530 0.000 0.922 359 L HN 0.286 nan 8.230 nan 0.000 0.443 360 F N -1.314 118.754 119.950 0.196 0.000 2.704 360 F HA 0.122 4.649 4.527 -0.000 0.000 0.304 360 F C 2.111 178.103 175.800 0.320 0.000 1.094 360 F CA -0.221 57.981 58.000 0.336 0.000 1.275 360 F CB -0.087 39.027 39.000 0.191 0.000 1.073 360 F HN -0.202 nan 8.300 nan 0.000 0.586 361 K N 0.783 121.310 120.400 0.212 0.000 2.059 361 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 361 K C 1.283 178.045 176.600 0.270 0.000 1.050 361 K CA 2.077 58.391 56.287 0.045 0.000 0.927 361 K CB -0.358 32.005 32.500 -0.228 0.000 0.714 361 K HN 0.225 nan 8.250 nan 0.000 0.447 362 D N 0.235 120.777 120.400 0.236 0.000 2.117 362 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 362 D C 1.723 178.220 176.300 0.329 0.000 0.987 362 D CA 0.871 55.002 54.000 0.217 0.000 0.829 362 D CB -0.395 40.486 40.800 0.135 0.000 0.961 362 D HN 0.118 nan 8.370 nan 0.000 0.460 363 F N 1.427 121.592 119.950 0.358 0.000 2.126 363 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 363 F C 2.176 178.297 175.800 0.536 0.000 1.096 363 F CA 1.230 59.539 58.000 0.515 0.000 1.255 363 F CB -0.148 39.310 39.000 0.763 0.000 0.997 363 F HN -0.134 nan 8.300 nan 0.000 0.479 364 I N -0.121 120.830 120.570 0.635 0.000 2.353 364 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 364 I C 1.896 178.196 176.117 0.304 0.000 1.119 364 I CA 1.053 62.642 61.300 0.482 0.000 1.417 364 I CB -0.577 37.806 38.000 0.638 0.000 1.078 364 I HN 0.078 nan 8.210 nan 0.000 0.421 365 D N 1.131 121.724 120.400 0.321 0.000 2.097 365 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 365 D C 2.063 178.412 176.300 0.082 0.000 0.989 365 D CA 1.160 55.279 54.000 0.199 0.000 0.827 365 D CB -0.176 40.738 40.800 0.191 0.000 0.966 365 D HN 0.238 nan 8.370 nan 0.000 0.456 366 K N -0.093 120.296 120.400 -0.017 0.000 1.991 366 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 366 K C 2.197 178.617 176.600 -0.300 0.000 1.049 366 K CA 1.329 57.476 56.287 -0.233 0.000 0.932 366 K CB -0.304 31.942 32.500 -0.424 0.000 0.717 366 K HN 0.167 nan 8.250 nan 0.000 0.441 367 W N 0.729 121.959 121.300 -0.116 0.000 2.465 367 W HA -0.067 4.593 4.660 -0.000 0.000 0.268 367 W C 2.257 178.753 176.519 -0.038 0.000 1.242 367 W CA 0.938 58.209 57.345 -0.123 0.000 1.248 367 W CB -0.214 29.067 29.460 -0.298 0.000 1.118 367 W HN 0.172 nan 8.180 nan 0.000 0.587 368 T N -0.649 113.996 114.554 0.151 0.000 2.812 368 T HA -0.266 4.084 4.350 -0.000 0.000 0.264 368 T C 1.366 176.102 174.700 0.061 0.000 1.042 368 T CA 1.388 63.546 62.100 0.097 0.000 1.140 368 T CB -0.740 68.167 68.868 0.064 0.000 0.870 368 T HN 0.177 nan 8.240 nan 0.000 0.445 369 Y N 1.886 122.164 120.300 -0.037 0.000 2.081 369 Y HA -0.182 4.368 4.550 -0.000 0.000 0.280 369 Y C 2.024 177.887 175.900 -0.061 0.000 1.163 369 Y CA 1.231 59.296 58.100 -0.058 0.000 1.135 369 Y CB -0.524 37.884 38.460 -0.087 0.000 0.970 369 Y HN 0.159 nan 8.280 nan 0.000 0.498 370 I N 0.234 120.818 120.570 0.023 0.000 2.286 370 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 370 I C 2.617 178.701 176.117 -0.056 0.000 1.115 370 I CA 1.459 62.734 61.300 -0.041 0.000 1.392 370 I CB -0.480 37.501 38.000 -0.032 0.000 1.065 370 I HN 0.188 nan 8.210 nan 0.000 0.418 371 K N 0.839 121.241 120.400 0.003 0.000 2.025 371 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 371 K C 2.008 178.561 176.600 -0.078 0.000 1.049 371 K CA 1.810 58.094 56.287 -0.005 0.000 0.933 371 K CB -0.295 32.230 32.500 0.041 0.000 0.714 371 K HN 0.203 nan 8.250 nan 0.000 0.438 372 T N 0.452 114.933 114.554 -0.121 0.000 2.867 372 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 372 T C 1.414 175.983 174.700 -0.218 0.000 1.057 372 T CA 1.815 63.822 62.100 -0.155 0.000 1.136 372 T CB -0.177 68.600 68.868 -0.153 0.000 0.874 372 T HN 0.509 nan 8.240 nan 0.000 0.466 373 T N -0.762 113.593 114.554 -0.332 0.000 3.186 373 T HA 0.442 4.792 4.350 -0.000 0.000 0.257 373 T C 0.389 174.969 174.700 -0.200 0.000 1.029 373 T CA -0.523 61.381 62.100 -0.328 0.000 0.916 373 T CB 0.152 68.676 68.868 -0.574 0.000 1.041 373 T HN 0.058 nan 8.240 nan 0.000 0.562 374 S N 0.519 116.131 115.700 -0.148 0.000 2.704 374 S HA 0.762 5.231 4.470 -0.000 0.000 0.296 374 S C -1.112 173.436 174.600 -0.087 0.000 1.138 374 S CA -0.966 57.175 58.200 -0.100 0.000 0.875 374 S CB 2.219 65.372 63.200 -0.078 0.000 1.151 374 S HN 0.283 nan 8.310 nan 0.000 0.500 375 E N -0.256 119.897 120.200 -0.079 0.000 2.446 375 E HA 0.666 5.016 4.350 -0.000 0.000 0.276 375 E C 0.452 176.993 176.600 -0.099 0.000 0.969 375 E CA -0.215 56.136 56.400 -0.082 0.000 0.800 375 E CB 1.385 31.046 29.700 -0.064 0.000 1.341 375 E HN 0.913 nan 8.360 nan 0.000 0.460 376 G N 0.974 109.704 108.800 -0.115 0.000 2.574 376 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.282 376 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.282 376 G C 0.988 175.714 174.900 -0.290 0.000 1.257 376 G CA 1.397 46.407 45.100 -0.150 0.000 0.956 376 G HN 0.783 nan 8.290 nan 0.000 0.560 377 A N -0.920 121.709 122.820 -0.318 0.000 1.881 377 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 377 A C 2.582 179.907 177.584 -0.432 0.000 1.215 377 A CA 3.489 55.176 52.037 -0.584 0.000 0.648 377 A CB -0.545 18.399 19.000 -0.093 0.000 0.832 377 A HN 1.098 nan 8.150 nan 0.000 0.455 378 I N -0.053 120.413 120.570 -0.173 0.000 2.194 378 I HA -0.261 3.909 4.170 -0.000 0.000 0.246 378 I C 2.413 178.484 176.117 -0.076 0.000 1.093 378 I CA 2.201 63.459 61.300 -0.069 0.000 1.355 378 I CB -1.324 36.666 38.000 -0.017 0.000 1.046 378 I HN 0.518 nan 8.210 nan 0.000 0.413 379 K N 0.554 120.880 120.400 -0.124 0.000 2.057 379 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 379 K C 2.116 178.642 176.600 -0.124 0.000 1.049 379 K CA 1.287 57.514 56.287 -0.099 0.000 0.931 379 K CB 0.089 32.521 32.500 -0.113 0.000 0.714 379 K HN 0.269 nan 8.250 nan 0.000 0.440 380 Q N 0.547 120.187 119.800 -0.266 0.000 2.167 380 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 380 Q C 2.202 178.114 176.000 -0.146 0.000 0.970 380 Q CA 1.036 56.669 55.803 -0.284 0.000 0.855 380 Q CB -0.087 28.285 28.738 -0.610 0.000 0.911 380 Q HN 0.419 nan 8.270 nan 0.000 0.438 381 L N -0.144 120.993 121.223 -0.143 0.000 2.109 381 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 381 L C 2.367 179.219 176.870 -0.030 0.000 1.086 381 L CA 0.880 55.710 54.840 -0.016 0.000 0.760 381 L CB -0.607 41.472 42.059 0.034 0.000 0.910 381 L HN 0.103 nan 8.230 nan 0.000 0.437 382 A N 0.267 123.118 122.820 0.053 0.000 1.902 382 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 382 A C 2.326 179.935 177.584 0.041 0.000 1.181 382 A CA 1.460 53.593 52.037 0.160 0.000 0.623 382 A CB -0.281 18.890 19.000 0.285 0.000 0.818 382 A HN 0.280 nan 8.150 nan 0.000 0.443 383 K N -0.499 119.919 120.400 0.030 0.000 2.097 383 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 383 K C 1.921 178.550 176.600 0.048 0.000 1.049 383 K CA 1.061 57.374 56.287 0.043 0.000 0.933 383 K CB -0.336 32.186 32.500 0.036 0.000 0.717 383 K HN 0.451 nan 8.250 nan 0.000 0.442 384 L N 0.615 121.863 121.223 0.041 0.000 2.017 384 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 384 L C 2.530 179.383 176.870 -0.028 0.000 1.073 384 L CA 1.086 55.959 54.840 0.055 0.000 0.745 384 L CB -0.239 41.870 42.059 0.084 0.000 0.894 384 L HN 0.293 nan 8.230 nan 0.000 0.432 385 M N -0.600 118.895 119.600 -0.175 0.000 2.065 385 M HA -0.262 4.218 4.480 -0.000 0.000 0.259 385 M C 2.364 178.650 176.300 -0.023 0.000 1.069 385 M CA 1.896 57.017 55.300 -0.299 0.000 1.110 385 M CB -1.200 30.753 32.600 -1.079 0.000 1.328 385 M HN 0.243 nan 8.290 nan 0.000 0.405 386 L N 0.198 121.417 121.223 -0.007 0.000 2.012 386 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 386 L C 2.120 179.099 176.870 0.182 0.000 1.073 386 L CA 1.162 56.114 54.840 0.186 0.000 0.748 386 L CB -0.774 41.375 42.059 0.149 0.000 0.891 386 L HN 0.368 nan 8.230 nan 0.000 0.431 387 N N -0.995 117.777 118.700 0.119 0.000 2.457 387 N HA -0.073 4.666 4.740 -0.000 0.000 0.180 387 N C 1.702 177.262 175.510 0.084 0.000 1.050 387 N CA 0.872 53.991 53.050 0.114 0.000 0.906 387 N CB 0.130 38.683 38.487 0.110 0.000 0.968 387 N HN 0.194 nan 8.380 nan 0.000 0.445 388 S N 0.494 116.230 115.700 0.059 0.000 2.535 388 S HA 0.114 4.584 4.470 -0.000 0.000 0.214 388 S C 1.681 176.275 174.600 -0.009 0.000 0.980 388 S CA -0.340 57.865 58.200 0.008 0.000 0.907 388 S CB 0.333 63.526 63.200 -0.011 0.000 0.790 388 S HN 0.128 nan 8.310 nan 0.000 0.510 389 L N 1.500 122.745 121.223 0.037 0.000 2.027 389 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 389 L C 2.034 178.941 176.870 0.060 0.000 1.074 389 L CA 1.754 56.595 54.840 0.002 0.000 0.745 389 L CB -0.993 41.015 42.059 -0.085 0.000 0.898 389 L HN 0.412 nan 8.230 nan 0.000 0.433 390 Y N 0.386 120.664 120.300 -0.037 0.000 2.114 390 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 390 Y C 2.227 178.125 175.900 -0.003 0.000 1.165 390 Y CA 1.809 59.886 58.100 -0.038 0.000 1.148 390 Y CB -1.187 37.180 38.460 -0.156 0.000 0.972 390 Y HN 0.161 nan 8.280 nan 0.000 0.504 391 G N 0.866 109.248 108.800 -0.697 0.000 2.450 391 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.220 391 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.220 391 G C 1.731 176.376 174.900 -0.425 0.000 1.130 391 G CA 0.909 45.577 45.100 -0.720 0.000 0.760 391 G HN 0.270 nan 8.290 nan 0.000 0.557 392 K N -0.179 120.046 120.400 -0.291 0.000 2.362 392 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 392 K C 1.517 177.879 176.600 -0.397 0.000 1.046 392 K CA 0.384 56.484 56.287 -0.312 0.000 0.952 392 K CB -0.250 32.052 32.500 -0.330 0.000 0.753 392 K HN 0.485 nan 8.250 nan 0.000 0.466 393 F N -0.870 118.934 119.950 -0.243 0.000 2.727 393 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 393 F C 1.686 177.374 175.800 -0.185 0.000 1.097 393 F CA 0.091 57.986 58.000 -0.175 0.000 1.330 393 F CB 0.452 39.383 39.000 -0.116 0.000 1.084 393 F HN -0.090 nan 8.300 nan 0.000 0.578 394 A N -0.744 121.979 122.820 -0.161 0.000 2.358 394 A HA 0.181 4.501 4.320 -0.000 0.000 0.223 394 A C 1.055 178.533 177.584 -0.176 0.000 1.218 394 A CA 0.140 52.073 52.037 -0.174 0.000 0.942 394 A CB -0.619 18.210 19.000 -0.284 0.000 1.005 394 A HN 0.122 nan 8.150 nan 0.000 0.514 395 S N 1.329 116.911 115.700 -0.195 0.000 2.558 395 S HA -0.017 4.453 4.470 -0.000 0.000 0.297 395 S C -0.085 174.441 174.600 -0.123 0.000 1.283 395 S CA -0.067 58.039 58.200 -0.157 0.000 1.044 395 S CB 0.184 63.294 63.200 -0.150 0.000 0.789 395 S HN 0.405 nan 8.310 nan 0.000 0.500 396 N N 2.202 120.837 118.700 -0.108 0.000 2.473 396 N HA 0.355 5.095 4.740 -0.000 0.000 0.291 396 N C -2.545 172.911 175.510 -0.089 0.000 1.083 396 N CA -1.718 51.276 53.050 -0.094 0.000 0.951 396 N CB 1.252 39.687 38.487 -0.086 0.000 1.164 396 N HN 0.467 nan 8.380 nan 0.000 0.480 397 P HA 0.060 nan 4.420 nan 0.000 0.238 397 P C -0.990 176.271 177.300 -0.065 0.000 1.714 397 P CA -0.309 62.747 63.100 -0.073 0.000 0.908 397 P CB -0.581 31.080 31.700 -0.065 0.000 1.893 398 D N -0.066 120.289 120.400 -0.075 0.000 2.433 398 D HA -0.079 4.561 4.640 -0.000 0.000 0.274 398 D C 0.782 177.047 176.300 -0.057 0.000 1.344 398 D CA 0.124 54.084 54.000 -0.067 0.000 0.989 398 D CB 0.829 41.580 40.800 -0.082 0.000 1.116 398 D HN 0.047 nan 8.370 nan 0.000 0.533 399 V N 2.676 122.567 119.914 -0.038 0.000 3.307 399 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 399 V C 2.274 178.356 176.094 -0.020 0.000 1.149 399 V CA 1.066 63.349 62.300 -0.028 0.000 1.112 399 V CB -0.105 31.705 31.823 -0.021 0.000 0.777 399 V HN 0.540 nan 8.190 nan 0.000 0.464 400 T N -0.001 114.544 114.554 -0.015 0.000 2.590 400 T HA 0.248 4.598 4.350 -0.000 0.000 0.257 400 T C 1.110 175.797 174.700 -0.023 0.000 1.080 400 T CA 1.517 63.612 62.100 -0.009 0.000 1.180 400 T CB -0.555 68.319 68.868 0.010 0.000 0.865 400 T HN 0.901 nan 8.240 nan 0.000 0.403 401 G N 1.009 109.790 108.800 -0.031 0.000 2.781 401 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.683 401 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.683 401 G C -1.024 173.836 174.900 -0.066 0.000 1.390 401 G CA -0.698 44.373 45.100 -0.049 0.000 0.850 401 G HN 0.515 nan 8.290 nan 0.000 0.557 402 K N -0.751 119.589 120.400 -0.099 0.000 2.371 402 K HA 0.666 4.986 4.320 -0.000 0.000 0.251 402 K C -0.698 175.808 176.600 -0.158 0.000 0.934 402 K CA -0.899 55.324 56.287 -0.107 0.000 0.798 402 K CB 2.867 35.278 32.500 -0.148 0.000 1.204 402 K HN 0.457 nan 8.250 nan 0.000 0.427 403 V N 3.854 123.641 119.914 -0.211 0.000 2.495 403 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 403 V C -2.420 173.493 176.094 -0.302 0.000 1.031 403 V CA -2.225 59.748 62.300 -0.546 0.000 0.871 403 V CB 1.776 32.990 31.823 -1.016 0.000 0.988 403 V HN 0.646 nan 8.190 nan 0.000 0.432 404 P HA 0.456 nan 4.420 nan 0.000 0.278 404 P C -1.655 175.568 177.300 -0.129 0.000 1.238 404 P CA -0.202 62.704 63.100 -0.323 0.000 0.794 404 P CB 0.471 32.121 31.700 -0.084 0.000 0.955 405 Y N 0.742 120.879 120.300 -0.272 0.000 2.480 405 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 405 Y C -1.937 173.881 175.900 -0.137 0.000 1.127 405 Y CA -1.897 56.125 58.100 -0.130 0.000 1.037 405 Y CB 0.348 38.730 38.460 -0.129 0.000 1.320 405 Y HN 0.149 nan 8.280 nan 0.000 0.446 406 L N 5.396 126.683 121.223 0.107 0.000 2.433 406 L HA 0.342 4.682 4.340 -0.000 0.000 0.275 406 L C 0.159 177.097 176.870 0.114 0.000 1.128 406 L CA 0.065 54.911 54.840 0.011 0.000 0.875 406 L CB -0.010 42.080 42.059 0.051 0.000 1.171 406 L HN 0.777 nan 8.230 nan 0.000 0.463 407 K N 3.202 123.571 120.400 -0.052 0.000 2.188 407 K HA -0.007 4.313 4.320 -0.000 0.000 0.246 407 K C 0.736 177.389 176.600 0.088 0.000 1.026 407 K CA -0.102 56.233 56.287 0.079 0.000 0.871 407 K CB 0.494 32.962 32.500 -0.054 0.000 1.042 407 K HN 0.543 nan 8.250 nan 0.000 0.509 408 E N 0.282 120.540 120.200 0.096 0.000 2.472 408 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 408 E C 0.768 177.384 176.600 0.027 0.000 1.046 408 E CA 0.955 57.388 56.400 0.055 0.000 0.871 408 E CB -0.311 29.418 29.700 0.049 0.000 0.806 408 E HN 0.574 nan 8.360 nan 0.000 0.533 409 N N -2.200 116.509 118.700 0.015 0.000 2.143 409 N HA 0.174 4.914 4.740 -0.000 0.000 0.222 409 N C 1.127 176.631 175.510 -0.010 0.000 1.264 409 N CA 0.214 53.265 53.050 0.002 0.000 0.897 409 N CB 1.123 39.610 38.487 -0.000 0.000 1.092 409 N HN 0.119 nan 8.380 nan 0.000 0.516 410 G N 0.233 109.024 108.800 -0.016 0.000 2.259 410 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 410 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 410 G C 0.296 175.162 174.900 -0.058 0.000 1.001 410 G CA -0.079 45.004 45.100 -0.028 0.000 0.627 410 G HN 0.671 nan 8.290 nan 0.000 0.501 411 A N 0.043 122.821 122.820 -0.070 0.000 2.296 411 A HA 0.780 5.100 4.320 -0.000 0.000 0.264 411 A C 0.148 177.630 177.584 -0.169 0.000 1.097 411 A CA 0.130 52.102 52.037 -0.109 0.000 0.811 411 A CB 0.781 19.728 19.000 -0.088 0.000 1.072 411 A HN 1.257 nan 8.150 nan 0.000 0.495 412 L N 0.245 121.339 121.223 -0.215 0.000 2.334 412 L HA 0.690 5.030 4.340 -0.000 0.000 0.277 412 L C 0.527 177.084 176.870 -0.521 0.000 1.075 412 L CA 0.709 55.332 54.840 -0.362 0.000 0.804 412 L CB 1.343 43.224 42.059 -0.297 0.000 1.174 412 L HN 0.831 nan 8.230 nan 0.000 0.438 413 G N 2.388 110.618 108.800 -0.950 0.000 2.642 413 G HA2 0.689 4.649 3.960 -0.000 0.000 0.293 413 G HA3 0.689 4.649 3.960 -0.000 0.000 0.293 413 G C -1.789 172.332 174.900 -1.298 0.000 1.341 413 G CA -0.407 44.084 45.100 -1.016 0.000 0.916 413 G HN 0.334 nan 8.290 nan 0.000 0.474 414 F N -0.802 118.960 119.950 -0.313 0.000 2.603 414 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 414 F C 0.354 176.178 175.800 0.039 0.000 1.066 414 F CA -0.929 56.995 58.000 -0.125 0.000 0.941 414 F CB 2.704 41.637 39.000 -0.112 0.000 1.291 414 F HN 0.189 nan 8.300 nan 0.000 0.472 415 R N 1.335 121.961 120.500 0.210 0.000 2.522 415 R HA 0.419 4.759 4.340 -0.000 0.000 0.283 415 R C -1.461 174.851 176.300 0.020 0.000 1.074 415 R CA -0.934 55.237 56.100 0.118 0.000 0.925 415 R CB 2.077 32.433 30.300 0.093 0.000 1.205 415 R HN 0.599 nan 8.270 nan 0.000 0.436 416 L N 3.375 124.605 121.223 0.012 0.000 2.980 416 L HA -0.095 4.245 4.340 -0.000 0.000 0.297 416 L C 1.259 178.092 176.870 -0.061 0.000 1.024 416 L CA 0.340 55.169 54.840 -0.019 0.000 1.118 416 L CB -0.766 41.290 42.059 -0.004 0.000 1.559 416 L HN 0.810 nan 8.230 nan 0.000 0.427 417 G N 3.404 112.137 108.800 -0.112 0.000 2.720 417 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.237 417 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.237 417 G C 0.124 174.974 174.900 -0.084 0.000 1.239 417 G CA -0.529 44.467 45.100 -0.172 0.000 0.847 417 G HN 0.653 nan 8.290 nan 0.000 0.593 418 E N 0.043 120.208 120.200 -0.059 0.000 2.408 418 E HA 0.049 4.399 4.350 -0.000 0.000 0.259 418 E C 0.267 176.868 176.600 0.001 0.000 1.110 418 E CA 0.083 56.474 56.400 -0.015 0.000 0.929 418 E CB 0.558 30.263 29.700 0.008 0.000 0.971 418 E HN 0.502 nan 8.360 nan 0.000 0.438 419 E N 1.809 122.011 120.200 0.002 0.000 2.452 419 E HA -0.026 4.324 4.350 -0.000 0.000 0.261 419 E C -0.232 176.374 176.600 0.011 0.000 0.987 419 E CA 0.605 57.006 56.400 0.002 0.000 0.926 419 E CB 0.696 30.396 29.700 -0.000 0.000 0.934 419 E HN 0.303 nan 8.360 nan 0.000 0.452 420 E N 1.208 121.410 120.200 0.005 0.000 2.433 420 E HA 0.538 4.888 4.350 -0.000 0.000 0.273 420 E C -1.397 175.196 176.600 -0.012 0.000 0.950 420 E CA -0.650 55.754 56.400 0.005 0.000 0.796 420 E CB 2.388 32.097 29.700 0.016 0.000 1.330 420 E HN 0.316 nan 8.360 nan 0.000 0.455 421 T N 0.799 115.343 114.554 -0.016 0.000 2.907 421 T HA 0.409 4.759 4.350 -0.000 0.000 0.344 421 T C -2.033 172.650 174.700 -0.027 0.000 1.675 421 T CA -0.856 61.228 62.100 -0.027 0.000 1.076 421 T CB 0.706 69.559 68.868 -0.024 0.000 1.483 421 T HN 0.225 nan 8.240 nan 0.000 0.487 422 K N 3.450 123.826 120.400 -0.039 0.000 2.535 422 K HA 0.332 4.652 4.320 -0.000 0.000 0.253 422 K C -1.135 175.445 176.600 -0.033 0.000 0.953 422 K CA -0.768 55.499 56.287 -0.035 0.000 0.863 422 K CB 1.565 34.035 32.500 -0.050 0.000 1.111 422 K HN 0.655 nan 8.250 nan 0.000 0.431 423 D N 3.851 124.241 120.400 -0.016 0.000 2.450 423 D HA 0.096 4.736 4.640 -0.000 0.000 0.247 423 D C -1.787 174.508 176.300 -0.008 0.000 1.162 423 D CA -0.781 53.212 54.000 -0.012 0.000 0.879 423 D CB 0.405 41.209 40.800 0.006 0.000 1.163 423 D HN 0.153 nan 8.370 nan 0.000 0.472 424 P HA -0.105 nan 4.420 nan 0.000 0.271 424 P C 1.111 178.416 177.300 0.009 0.000 1.212 424 P CA -0.390 62.691 63.100 -0.031 0.000 0.788 424 P CB 0.725 32.397 31.700 -0.047 0.000 0.865 425 V N -0.328 119.570 119.914 -0.026 0.000 2.255 425 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 425 V C 0.491 176.677 176.094 0.153 0.000 1.038 425 V CA 1.530 63.833 62.300 0.004 0.000 1.008 425 V CB -0.782 30.884 31.823 -0.261 0.000 0.645 425 V HN 0.603 nan 8.190 nan 0.000 0.449 426 Y N -0.396 119.881 120.300 -0.038 0.000 2.269 426 Y HA 0.171 4.720 4.550 -0.000 0.000 0.316 426 Y C 1.192 177.141 175.900 0.081 0.000 1.183 426 Y CA -0.252 57.876 58.100 0.046 0.000 1.534 426 Y CB -0.005 38.459 38.460 0.007 0.000 1.244 426 Y HN 0.221 nan 8.280 nan 0.000 0.425 427 T N 0.853 115.294 114.554 -0.189 0.000 2.721 427 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 427 T C -0.878 173.696 174.700 -0.209 0.000 1.038 427 T CA 1.828 63.830 62.100 -0.164 0.000 1.145 427 T CB -1.020 67.753 68.868 -0.159 0.000 0.858 427 T HN 0.429 nan 8.240 nan 0.000 0.459 428 P HA -0.028 nan 4.420 nan 0.000 0.217 428 P C 1.635 178.907 177.300 -0.048 0.000 1.148 428 P CA 0.949 63.836 63.100 -0.356 0.000 0.828 428 P CB -0.184 31.084 31.700 -0.719 0.000 0.783 429 M N -0.510 119.118 119.600 0.047 0.000 2.200 429 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 429 M C 1.915 178.292 176.300 0.129 0.000 1.066 429 M CA 1.832 57.209 55.300 0.128 0.000 1.127 429 M CB -1.518 31.067 32.600 -0.026 0.000 1.379 429 M HN -0.127 nan 8.290 nan 0.000 0.420 430 G N -1.101 107.782 108.800 0.138 0.000 2.408 430 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 430 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 430 G C 1.418 176.391 174.900 0.122 0.000 1.150 430 G CA 0.965 46.171 45.100 0.177 0.000 0.776 430 G HN 0.387 nan 8.290 nan 0.000 0.542 431 V N 0.185 120.113 119.914 0.022 0.000 2.295 431 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 431 V C 2.455 178.440 176.094 -0.182 0.000 1.049 431 V CA 1.565 63.798 62.300 -0.112 0.000 1.024 431 V CB -0.569 31.126 31.823 -0.213 0.000 0.648 431 V HN 0.335 nan 8.190 nan 0.000 0.447 432 F N -0.620 119.299 119.950 -0.050 0.000 2.206 432 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 432 F C 2.139 178.002 175.800 0.106 0.000 1.090 432 F CA 1.249 59.230 58.000 -0.033 0.000 1.323 432 F CB -0.377 38.622 39.000 -0.002 0.000 1.028 432 F HN 0.042 nan 8.300 nan 0.000 0.492 433 I N -0.112 120.633 120.570 0.291 0.000 2.179 433 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 433 I C 2.611 178.817 176.117 0.148 0.000 1.088 433 I CA 1.941 63.383 61.300 0.236 0.000 1.357 433 I CB -0.810 37.291 38.000 0.168 0.000 1.051 433 I HN 0.235 nan 8.210 nan 0.000 0.409 434 T N -0.802 113.839 114.554 0.143 0.000 2.821 434 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 434 T C 1.987 176.720 174.700 0.055 0.000 1.046 434 T CA 0.927 63.101 62.100 0.124 0.000 1.139 434 T CB -0.475 68.492 68.868 0.166 0.000 0.871 434 T HN 0.332 nan 8.240 nan 0.000 0.454 435 A N 0.841 123.647 122.820 -0.024 0.000 1.877 435 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 435 A C 2.156 179.688 177.584 -0.087 0.000 1.186 435 A CA 1.332 53.285 52.037 -0.141 0.000 0.620 435 A CB -1.452 17.304 19.000 -0.407 0.000 0.822 435 A HN 0.735 nan 8.150 nan 0.000 0.443 436 W N -0.408 120.893 121.300 0.002 0.000 2.358 436 W HA -0.065 4.595 4.660 -0.000 0.000 0.303 436 W C 2.789 179.307 176.519 -0.002 0.000 1.208 436 W CA 1.148 58.506 57.345 0.022 0.000 1.274 436 W CB -0.059 29.410 29.460 0.014 0.000 1.138 436 W HN 0.419 nan 8.180 nan 0.000 0.515 437 A N 0.582 123.463 122.820 0.102 0.000 1.902 437 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 437 A C 1.939 179.509 177.584 -0.024 0.000 1.181 437 A CA 1.633 53.588 52.037 -0.137 0.000 0.623 437 A CB -0.714 17.934 19.000 -0.586 0.000 0.818 437 A HN 0.278 nan 8.150 nan 0.000 0.443 438 R N -2.310 118.210 120.500 0.034 0.000 2.092 438 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 438 R C 2.140 178.418 176.300 -0.037 0.000 1.119 438 R CA 1.543 57.656 56.100 0.021 0.000 0.970 438 R CB -0.524 29.816 30.300 0.066 0.000 0.864 438 R HN 0.697 nan 8.270 nan 0.000 0.440 439 Y N 1.922 122.181 120.300 -0.070 0.000 2.145 439 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 439 Y C 2.297 178.213 175.900 0.026 0.000 1.145 439 Y CA 1.940 60.012 58.100 -0.047 0.000 1.148 439 Y CB -0.470 38.007 38.460 0.028 0.000 0.981 439 Y HN -0.068 nan 8.280 nan 0.000 0.507 440 T N -0.561 114.090 114.554 0.162 0.000 2.635 440 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 440 T C 1.765 176.557 174.700 0.153 0.000 1.040 440 T CA 2.358 64.530 62.100 0.121 0.000 1.156 440 T CB -0.732 68.192 68.868 0.093 0.000 0.863 440 T HN 0.418 nan 8.240 nan 0.000 0.430 441 T N 1.855 116.498 114.554 0.148 0.000 2.737 441 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 441 T C 2.035 176.735 174.700 -0.001 0.000 1.038 441 T CA 0.847 63.113 62.100 0.277 0.000 1.144 441 T CB -0.389 68.645 68.868 0.276 0.000 0.866 441 T HN 0.308 nan 8.240 nan 0.000 0.434 442 I N 1.920 122.322 120.570 -0.279 0.000 2.226 442 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 442 I C 2.904 178.852 176.117 -0.282 0.000 1.100 442 I CA 1.582 62.611 61.300 -0.452 0.000 1.374 442 I CB -0.723 36.853 38.000 -0.707 0.000 1.057 442 I HN 0.414 nan 8.210 nan 0.000 0.413 443 T N -1.097 113.265 114.554 -0.321 0.000 2.904 443 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 443 T C 1.949 176.534 174.700 -0.193 0.000 1.059 443 T CA 0.817 62.752 62.100 -0.275 0.000 1.137 443 T CB -0.303 68.289 68.868 -0.460 0.000 0.879 443 T HN 0.328 nan 8.240 nan 0.000 0.467 444 A N 1.876 124.590 122.820 -0.177 0.000 1.872 444 A HA 0.450 4.770 4.320 -0.000 0.000 0.214 444 A C 2.812 180.225 177.584 -0.286 0.000 1.187 444 A CA 1.554 53.421 52.037 -0.283 0.000 0.614 444 A CB -1.364 17.356 19.000 -0.467 0.000 0.826 444 A HN 0.691 nan 8.150 nan 0.000 0.442 445 A N -0.938 121.765 122.820 -0.194 0.000 1.933 445 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 445 A C 2.143 179.708 177.584 -0.032 0.000 1.175 445 A CA 2.088 54.070 52.037 -0.091 0.000 0.628 445 A CB -0.483 18.539 19.000 0.037 0.000 0.814 445 A HN 0.520 nan 8.150 nan 0.000 0.444 446 Q N -0.058 119.710 119.800 -0.053 0.000 2.167 446 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 446 Q C 1.894 177.835 176.000 -0.099 0.000 0.970 446 Q CA 1.854 57.622 55.803 -0.058 0.000 0.855 446 Q CB -0.595 28.087 28.738 -0.092 0.000 0.911 446 Q HN 0.553 nan 8.270 nan 0.000 0.438 447 A N -1.265 121.481 122.820 -0.123 0.000 2.121 447 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 447 A C 1.510 179.027 177.584 -0.111 0.000 1.154 447 A CA 1.151 53.111 52.037 -0.129 0.000 0.679 447 A CB -0.283 18.626 19.000 -0.151 0.000 0.795 447 A HN 0.492 nan 8.150 nan 0.000 0.458 448 C N -1.702 117.537 119.300 -0.102 0.000 2.742 448 C HA 0.303 4.763 4.460 -0.000 0.000 0.283 448 C C 1.497 176.474 174.990 -0.021 0.000 1.451 448 C CA -0.852 58.111 59.018 -0.092 0.000 1.785 448 C CB -2.410 25.234 27.740 -0.160 0.000 2.664 448 C HN 0.665 nan 8.230 nan 0.000 0.544 449 Y N 3.672 123.908 120.300 -0.107 0.000 2.181 449 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 449 Y C 2.217 178.113 175.900 -0.006 0.000 1.179 449 Y CA 2.530 60.590 58.100 -0.067 0.000 1.179 449 Y CB -0.070 38.292 38.460 -0.163 0.000 0.973 449 Y HN 0.533 nan 8.280 nan 0.000 0.519 450 D N -0.613 119.786 120.400 -0.002 0.000 2.309 450 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 450 D C 1.352 177.631 176.300 -0.034 0.000 0.968 450 D CA 1.259 55.242 54.000 -0.028 0.000 0.882 450 D CB -0.388 40.420 40.800 0.013 0.000 0.918 450 D HN 0.454 nan 8.370 nan 0.000 0.503 451 R N -0.883 119.590 120.500 -0.045 0.000 2.531 451 R HA 0.272 4.612 4.340 -0.000 0.000 0.316 451 R C 0.088 176.351 176.300 -0.062 0.000 0.955 451 R CA -0.693 55.393 56.100 -0.023 0.000 1.120 451 R CB 0.691 30.968 30.300 -0.039 0.000 1.361 451 R HN 0.032 nan 8.270 nan 0.000 0.534 452 I N 1.336 121.867 120.570 -0.065 0.000 2.598 452 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 452 I C 0.831 176.899 176.117 -0.081 0.000 1.140 452 I CA 0.363 61.642 61.300 -0.036 0.000 1.420 452 I CB 0.521 38.562 38.000 0.070 0.000 1.387 452 I HN 0.092 nan 8.210 nan 0.000 0.553 453 I N 6.941 127.364 120.570 -0.246 0.000 3.136 453 I HA 0.154 4.324 4.170 -0.000 0.000 0.262 453 I C -0.523 175.353 176.117 -0.402 0.000 1.132 453 I CA -0.091 60.891 61.300 -0.530 0.000 1.450 453 I CB 0.093 37.574 38.000 -0.866 0.000 1.315 453 I HN 0.546 nan 8.210 nan 0.000 0.460 454 Y N 0.211 120.238 120.300 -0.455 0.000 2.552 454 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 454 Y C -1.490 174.316 175.900 -0.158 0.000 1.094 454 Y CA -1.496 56.335 58.100 -0.447 0.000 1.028 454 Y CB 1.689 39.690 38.460 -0.764 0.000 1.321 454 Y HN -0.075 nan 8.280 nan 0.000 0.456 455 C N 3.568 122.532 119.300 -0.560 0.000 2.563 455 C HA 0.607 5.067 4.460 -0.000 0.000 0.314 455 C C -1.286 173.358 174.990 -0.576 0.000 1.199 455 C CA -0.580 58.298 59.018 -0.233 0.000 1.564 455 C CB 1.545 29.474 27.740 0.315 0.000 2.173 455 C HN 0.777 nan 8.230 nan 0.000 0.485 456 D N 1.087 121.413 120.400 -0.123 0.000 2.527 456 D HA 0.285 4.925 4.640 -0.000 0.000 0.242 456 D C 0.698 177.124 176.300 0.212 0.000 1.285 456 D CA 0.288 54.287 54.000 -0.002 0.000 0.886 456 D CB 0.679 41.548 40.800 0.114 0.000 1.402 456 D HN 0.767 nan 8.370 nan 0.000 0.528 457 T N 1.555 116.267 114.554 0.264 0.000 13.322 457 T HA -0.303 4.047 4.350 -0.000 0.000 0.419 457 T C 0.732 175.565 174.700 0.221 0.000 1.441 457 T CA 2.084 64.350 62.100 0.277 0.000 2.359 457 T CB -1.035 67.997 68.868 0.273 0.000 2.804 457 T HN 0.592 nan 8.240 nan 0.000 0.600 458 D N 2.310 122.834 120.400 0.206 0.000 2.424 458 D HA 0.398 5.038 4.640 -0.000 0.000 0.220 458 D C 0.301 176.743 176.300 0.236 0.000 1.150 458 D CA 0.576 54.642 54.000 0.108 0.000 0.831 458 D CB 0.038 40.876 40.800 0.063 0.000 0.981 458 D HN 0.772 nan 8.370 nan 0.000 0.500 459 S N 0.015 115.975 115.700 0.434 0.000 2.579 459 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 459 S C -0.585 174.384 174.600 0.614 0.000 1.141 459 S CA -1.103 57.478 58.200 0.635 0.000 0.843 459 S CB 1.655 65.182 63.200 0.546 0.000 1.122 459 S HN 0.316 nan 8.310 nan 0.000 0.468 460 I N -0.759 120.177 120.570 0.609 0.000 2.545 460 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 460 I C -1.069 175.370 176.117 0.537 0.000 1.040 460 I CA -0.853 60.694 61.300 0.410 0.000 1.068 460 I CB 1.869 39.911 38.000 0.071 0.000 1.251 460 I HN 0.748 nan 8.210 nan 0.000 0.424 461 H N 6.250 125.429 119.070 0.183 0.000 2.481 461 H HA 0.658 5.214 4.556 -0.000 0.000 0.333 461 H C -0.963 174.373 175.328 0.014 0.000 1.066 461 H CA -0.864 55.278 56.048 0.155 0.000 1.209 461 H CB 2.344 32.204 29.762 0.162 0.000 1.445 461 H HN 0.406 nan 8.280 nan 0.000 0.488 462 L N 2.041 123.333 121.223 0.115 0.000 2.341 462 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 462 L C 0.650 177.463 176.870 -0.095 0.000 1.009 462 L CA -1.060 53.766 54.840 -0.023 0.000 0.819 462 L CB 2.280 44.343 42.059 0.008 0.000 1.323 462 L HN 0.639 nan 8.230 nan 0.000 0.425 463 T N -1.168 113.305 114.554 -0.135 0.000 2.868 463 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 463 T C 0.367 175.015 174.700 -0.086 0.000 1.028 463 T CA 0.155 62.192 62.100 -0.106 0.000 1.059 463 T CB 1.449 70.287 68.868 -0.050 0.000 0.991 463 T HN 1.178 nan 8.240 nan 0.000 0.531 464 G N 0.767 109.517 108.800 -0.083 0.000 2.730 464 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 464 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 464 G C 0.332 175.163 174.900 -0.115 0.000 1.343 464 G CA 0.228 45.285 45.100 -0.072 0.000 0.826 464 G HN 1.808 nan 8.290 nan 0.000 0.582 465 T N -2.734 111.769 114.554 -0.086 0.000 3.040 465 T HA 0.441 4.791 4.350 -0.000 0.000 0.266 465 T C 0.490 175.148 174.700 -0.071 0.000 1.005 465 T CA 0.910 62.953 62.100 -0.094 0.000 0.906 465 T CB 0.452 69.271 68.868 -0.081 0.000 1.082 465 T HN 0.646 nan 8.240 nan 0.000 0.531 466 E N 1.245 121.415 120.200 -0.050 0.000 2.216 466 E HA 0.475 4.825 4.350 -0.000 0.000 0.279 466 E C -0.520 176.067 176.600 -0.020 0.000 0.997 466 E CA -0.772 55.610 56.400 -0.031 0.000 0.817 466 E CB 1.748 31.435 29.700 -0.023 0.000 1.096 466 E HN 0.391 nan 8.360 nan 0.000 0.393 467 I N 4.798 125.369 120.570 0.002 0.000 2.662 467 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 467 I C -1.998 174.087 176.117 -0.055 0.000 1.161 467 I CA -1.501 59.816 61.300 0.029 0.000 1.415 467 I CB -0.032 38.005 38.000 0.063 0.000 1.385 467 I HN 0.198 nan 8.210 nan 0.000 0.552 468 P HA -0.034 nan 4.420 nan 0.000 0.265 468 P C 0.182 177.407 177.300 -0.124 0.000 1.193 468 P CA 0.014 63.034 63.100 -0.134 0.000 0.765 468 P CB 0.545 32.125 31.700 -0.201 0.000 0.823 469 D N 1.729 122.077 120.400 -0.086 0.000 2.144 469 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 469 D C 1.787 178.037 176.300 -0.084 0.000 0.984 469 D CA 1.325 55.284 54.000 -0.068 0.000 0.834 469 D CB -0.140 40.632 40.800 -0.046 0.000 0.955 469 D HN 0.237 nan 8.370 nan 0.000 0.465 470 V N 0.675 120.527 119.914 -0.103 0.000 2.568 470 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 470 V C 2.025 178.036 176.094 -0.138 0.000 1.072 470 V CA 1.483 63.717 62.300 -0.110 0.000 1.084 470 V CB -0.987 30.764 31.823 -0.120 0.000 0.676 470 V HN 0.337 nan 8.190 nan 0.000 0.469 471 I N -4.376 116.080 120.570 -0.190 0.000 4.081 471 I HA 0.352 4.522 4.170 -0.000 0.000 0.333 471 I C 1.825 177.848 176.117 -0.157 0.000 1.413 471 I CA -0.146 61.018 61.300 -0.226 0.000 1.110 471 I CB -0.155 37.588 38.000 -0.428 0.000 1.082 471 I HN -0.036 nan 8.210 nan 0.000 0.402 472 K N 1.572 121.911 120.400 -0.102 0.000 2.211 472 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 472 K C 1.028 177.641 176.600 0.022 0.000 1.047 472 K CA 1.701 57.968 56.287 -0.034 0.000 0.935 472 K CB -0.073 32.416 32.500 -0.018 0.000 0.728 472 K HN 0.480 nan 8.250 nan 0.000 0.452 473 D N 0.932 121.339 120.400 0.012 0.000 2.137 473 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 473 D C 1.606 177.964 176.300 0.098 0.000 0.970 473 D CA 0.965 54.998 54.000 0.055 0.000 0.837 473 D CB 0.039 40.856 40.800 0.027 0.000 0.981 473 D HN 0.359 nan 8.370 nan 0.000 0.475 474 I N -0.736 119.849 120.570 0.025 0.000 3.752 474 I HA 0.146 4.316 4.170 -0.000 0.000 0.313 474 I C -0.099 176.136 176.117 0.197 0.000 1.304 474 I CA -0.208 61.071 61.300 -0.036 0.000 1.171 474 I CB -0.023 37.936 38.000 -0.068 0.000 1.038 474 I HN -0.363 nan 8.210 nan 0.000 0.427 475 V N 1.930 122.003 119.914 0.264 0.000 2.547 475 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 475 V C -0.431 175.882 176.094 0.365 0.000 1.040 475 V CA -0.250 62.246 62.300 0.326 0.000 0.913 475 V CB 1.734 33.686 31.823 0.216 0.000 0.992 475 V HN 0.404 nan 8.190 nan 0.000 0.449 476 D N 3.784 124.390 120.400 0.344 0.000 2.751 476 D HA 0.204 4.844 4.640 -0.000 0.000 0.236 476 D C -2.607 173.793 176.300 0.168 0.000 1.196 476 D CA -0.772 53.345 54.000 0.196 0.000 0.741 476 D CB 2.819 43.647 40.800 0.047 0.000 1.474 476 D HN 0.158 nan 8.370 nan 0.000 0.452 477 P HA 0.058 nan 4.420 nan 0.000 0.219 477 P C 0.630 177.958 177.300 0.045 0.000 1.150 477 P CA 1.375 64.523 63.100 0.079 0.000 0.814 477 P CB 0.508 32.236 31.700 0.047 0.000 0.787 478 K N -1.898 118.502 120.400 0.000 0.000 2.493 478 K HA 0.141 4.461 4.320 -0.000 0.000 0.201 478 K C 0.295 176.861 176.600 -0.058 0.000 1.355 478 K CA -0.167 56.106 56.287 -0.023 0.000 0.953 478 K CB 0.307 32.784 32.500 -0.039 0.000 1.316 478 K HN -0.036 nan 8.250 nan 0.000 0.522 479 K N 2.365 122.678 120.400 -0.146 0.000 2.511 479 K HA -0.095 4.225 4.320 -0.000 0.000 0.277 479 K C -0.072 176.494 176.600 -0.058 0.000 1.025 479 K CA -0.148 55.995 56.287 -0.240 0.000 1.112 479 K CB 0.163 32.221 32.500 -0.736 0.000 0.859 479 K HN -0.034 nan 8.250 nan 0.000 0.485 480 L N 2.737 123.933 121.223 -0.045 0.000 2.578 480 L HA -0.004 4.336 4.340 -0.000 0.000 0.279 480 L C 1.252 178.199 176.870 0.128 0.000 1.227 480 L CA 1.956 56.794 54.840 -0.003 0.000 0.900 480 L CB -0.029 41.962 42.059 -0.115 0.000 1.144 480 L HN 0.933 nan 8.230 nan 0.000 0.496 481 G N 2.305 111.138 108.800 0.054 0.000 2.184 481 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 481 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 481 G C 0.199 175.081 174.900 -0.029 0.000 0.975 481 G CA 0.477 45.575 45.100 -0.004 0.000 0.642 481 G HN 0.641 nan 8.290 nan 0.000 0.536 482 Y N -1.344 118.896 120.300 -0.101 0.000 2.374 482 Y HA 0.581 5.131 4.550 -0.000 0.000 0.322 482 Y C 0.506 176.370 175.900 -0.061 0.000 1.275 482 Y CA -1.211 56.875 58.100 -0.023 0.000 1.307 482 Y CB 0.763 39.256 38.460 0.054 0.000 1.282 482 Y HN 0.129 nan 8.280 nan 0.000 0.509 483 W N 1.414 122.827 121.300 0.187 0.000 2.351 483 W HA 0.614 5.274 4.660 -0.000 0.000 0.311 483 W C -0.473 176.227 176.519 0.303 0.000 1.168 483 W CA -0.398 57.068 57.345 0.201 0.000 1.200 483 W CB 0.917 30.437 29.460 0.099 0.000 1.221 483 W HN 0.421 nan 8.180 nan 0.000 0.519 484 A N 2.477 125.601 122.820 0.508 0.000 2.324 484 A HA 0.336 4.656 4.320 -0.000 0.000 0.330 484 A C -1.089 176.754 177.584 0.432 0.000 1.165 484 A CA -0.771 51.506 52.037 0.401 0.000 0.813 484 A CB 0.429 19.564 19.000 0.225 0.000 1.197 484 A HN 0.776 nan 8.150 nan 0.000 0.484 485 H N 2.084 121.238 119.070 0.139 0.000 3.089 485 H HA 0.121 4.677 4.556 -0.000 0.000 0.262 485 H C 0.306 175.533 175.328 -0.170 0.000 1.160 485 H CA -0.491 55.388 56.048 -0.283 0.000 1.482 485 H CB 0.530 30.154 29.762 -0.231 0.000 1.511 485 H HN 0.745 nan 8.280 nan 0.000 0.483 486 E N 2.693 122.882 120.200 -0.017 0.000 2.051 486 E HA -0.041 4.309 4.350 -0.000 0.000 0.189 486 E C 0.473 176.997 176.600 -0.127 0.000 0.979 486 E CA 0.824 57.202 56.400 -0.037 0.000 0.803 486 E CB 0.302 30.025 29.700 0.040 0.000 0.761 486 E HN 0.673 nan 8.360 nan 0.000 0.451 487 S N -1.450 114.177 115.700 -0.123 0.000 2.615 487 S HA 0.538 5.008 4.470 -0.000 0.000 0.269 487 S C -0.719 173.848 174.600 -0.054 0.000 1.161 487 S CA -0.900 57.231 58.200 -0.116 0.000 0.817 487 S CB 2.235 65.434 63.200 -0.002 0.000 1.131 487 S HN -0.117 nan 8.310 nan 0.000 0.467 488 T N 2.312 116.865 114.554 -0.002 0.000 2.881 488 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 488 T C -1.128 173.659 174.700 0.144 0.000 1.000 488 T CA -0.520 61.584 62.100 0.005 0.000 0.978 488 T CB 0.598 69.494 68.868 0.047 0.000 0.997 488 T HN 0.685 nan 8.240 nan 0.000 0.443 489 F N 0.543 120.568 119.950 0.126 0.000 2.538 489 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 489 F C 0.989 176.781 175.800 -0.013 0.000 1.066 489 F CA -1.707 56.301 58.000 0.014 0.000 0.946 489 F CB 1.548 40.554 39.000 0.010 0.000 1.199 489 F HN 0.483 nan 8.300 nan 0.000 0.473 490 K N 0.836 121.222 120.400 -0.024 0.000 2.186 490 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 490 K C -0.094 176.594 176.600 0.148 0.000 1.052 490 K CA 0.680 56.918 56.287 -0.082 0.000 0.965 490 K CB 0.308 32.517 32.500 -0.486 0.000 0.746 490 K HN 0.913 nan 8.250 nan 0.000 0.457 491 R N -1.719 118.928 120.500 0.244 0.000 2.716 491 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 491 R C -1.820 174.595 176.300 0.193 0.000 1.028 491 R CA -0.931 55.313 56.100 0.241 0.000 0.883 491 R CB 1.386 31.712 30.300 0.043 0.000 1.250 491 R HN -0.014 nan 8.270 nan 0.000 0.465 492 A N 0.812 123.730 122.820 0.164 0.000 2.564 492 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 492 A C -1.730 175.899 177.584 0.075 0.000 1.102 492 A CA -0.869 51.119 52.037 -0.083 0.000 0.660 492 A CB 2.140 20.684 19.000 -0.759 0.000 1.283 492 A HN 0.729 nan 8.150 nan 0.000 0.430 493 K N 0.407 120.731 120.400 -0.128 0.000 2.589 493 K HA 0.548 4.868 4.320 -0.000 0.000 0.253 493 K C -2.390 174.199 176.600 -0.018 0.000 0.974 493 K CA -0.349 55.970 56.287 0.053 0.000 0.835 493 K CB 1.216 33.765 32.500 0.081 0.000 1.272 493 K HN 0.613 nan 8.250 nan 0.000 0.444 494 Y N 4.614 124.931 120.300 0.029 0.000 2.328 494 Y HA 0.296 4.846 4.550 -0.000 0.000 0.337 494 Y C 0.864 176.777 175.900 0.022 0.000 0.966 494 Y CA -0.756 57.353 58.100 0.015 0.000 1.136 494 Y CB 1.442 39.814 38.460 -0.146 0.000 1.170 494 Y HN 0.468 nan 8.280 nan 0.000 0.470 495 L N 2.355 123.656 121.223 0.131 0.000 2.200 495 L HA 0.306 4.646 4.340 -0.000 0.000 0.200 495 L C 0.757 177.651 176.870 0.040 0.000 1.072 495 L CA 0.825 55.666 54.840 0.001 0.000 0.787 495 L CB 0.104 42.048 42.059 -0.192 0.000 0.957 495 L HN 0.539 nan 8.230 nan 0.000 0.459 496 R N -1.174 119.379 120.500 0.088 0.000 2.902 496 R HA 0.272 4.612 4.340 -0.000 0.000 0.264 496 R C -1.125 175.297 176.300 0.204 0.000 1.059 496 R CA -0.892 55.275 56.100 0.111 0.000 0.935 496 R CB 0.704 31.052 30.300 0.079 0.000 1.325 496 R HN -0.047 nan 8.270 nan 0.000 0.438 497 Q N 1.966 121.910 119.800 0.239 0.000 2.263 497 Q HA 0.051 4.391 4.340 -0.000 0.000 0.289 497 Q C -0.624 175.579 176.000 0.338 0.000 1.061 497 Q CA 0.542 56.572 55.803 0.379 0.000 0.927 497 Q CB 0.188 29.084 28.738 0.264 0.000 1.154 497 Q HN 0.429 nan 8.270 nan 0.000 0.378 498 K N 0.400 121.083 120.400 0.472 0.000 3.069 498 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 498 K C -0.916 175.752 176.600 0.114 0.000 1.082 498 K CA 0.862 57.331 56.287 0.303 0.000 0.782 498 K CB -1.636 31.005 32.500 0.235 0.000 1.230 498 K HN 0.691 nan 8.250 nan 0.000 0.488 499 T N 0.549 115.175 114.554 0.120 0.000 3.160 499 T HA 0.431 4.781 4.350 -0.000 0.000 0.346 499 T C -1.053 173.717 174.700 0.116 0.000 1.027 499 T CA -0.767 61.380 62.100 0.078 0.000 1.287 499 T CB 0.148 69.085 68.868 0.115 0.000 0.997 499 T HN 0.326 nan 8.240 nan 0.000 0.518 500 Y N 0.827 121.014 120.300 -0.189 0.000 2.689 500 Y HA 0.830 5.380 4.550 -0.000 0.000 0.333 500 Y C -1.685 173.729 175.900 -0.810 0.000 1.208 500 Y CA -2.031 55.762 58.100 -0.511 0.000 1.055 500 Y CB 1.023 38.773 38.460 -1.183 0.000 1.304 500 Y HN 0.468 nan 8.280 nan 0.000 0.455 501 I N -0.298 119.820 120.570 -0.754 0.000 2.828 501 I HA 0.840 5.010 4.170 -0.000 0.000 0.302 501 I C -1.573 174.161 176.117 -0.638 0.000 1.101 501 I CA -1.183 59.557 61.300 -0.934 0.000 1.031 501 I CB 2.704 39.936 38.000 -1.281 0.000 1.231 501 I HN 0.817 nan 8.210 nan 0.000 0.427 502 Q N 2.164 121.659 119.800 -0.509 0.000 2.418 502 Q HA 0.424 4.763 4.340 -0.000 0.000 0.282 502 Q C -1.930 174.070 176.000 0.001 0.000 1.044 502 Q CA -0.899 54.738 55.803 -0.276 0.000 0.813 502 Q CB 2.882 31.424 28.738 -0.327 0.000 1.428 502 Q HN 0.535 nan 8.270 nan 0.000 0.402 503 D N 1.912 122.409 120.400 0.160 0.000 2.472 503 D HA 0.311 4.951 4.640 -0.000 0.000 0.234 503 D C -0.607 175.705 176.300 0.020 0.000 1.088 503 D CA -0.261 53.831 54.000 0.153 0.000 0.882 503 D CB 0.829 41.693 40.800 0.106 0.000 1.037 503 D HN 0.315 nan 8.370 nan 0.000 0.520 504 I N 2.356 122.942 120.570 0.027 0.000 2.395 504 I HA 0.123 4.292 4.170 -0.000 0.000 0.289 504 I C 0.478 176.582 176.117 -0.022 0.000 1.023 504 I CA -0.619 60.700 61.300 0.032 0.000 1.350 504 I CB -0.225 37.816 38.000 0.068 0.000 1.409 504 I HN 0.201 nan 8.210 nan 0.000 0.507 505 Y N 6.101 126.409 120.300 0.013 0.000 2.569 505 Y HA 0.113 4.663 4.550 -0.000 0.000 0.332 505 Y C 0.637 176.562 175.900 0.041 0.000 1.120 505 Y CA 0.353 58.438 58.100 -0.024 0.000 1.416 505 Y CB 0.410 38.810 38.460 -0.101 0.000 1.210 505 Y HN 0.397 nan 8.280 nan 0.000 0.528 506 M N 4.223 123.967 119.600 0.241 0.000 2.662 506 M HA 0.457 4.937 4.480 -0.000 0.000 0.310 506 M C -0.835 175.575 176.300 0.183 0.000 1.204 506 M CA -1.075 54.324 55.300 0.165 0.000 0.891 506 M CB 2.501 35.167 32.600 0.110 0.000 1.732 506 M HN 0.567 nan 8.290 nan 0.000 0.467 507 K N -0.053 120.413 120.400 0.109 0.000 2.469 507 K HA 0.664 4.984 4.320 -0.000 0.000 0.254 507 K C -1.118 175.505 176.600 0.040 0.000 0.939 507 K CA -0.841 55.492 56.287 0.077 0.000 0.812 507 K CB 2.368 34.906 32.500 0.063 0.000 1.301 507 K HN 0.538 nan 8.250 nan 0.000 0.433 508 E N 1.482 121.695 120.200 0.022 0.000 2.200 508 E HA 0.283 4.633 4.350 -0.000 0.000 0.283 508 E C -1.273 175.329 176.600 0.003 0.000 1.015 508 E CA -0.899 55.508 56.400 0.011 0.000 0.819 508 E CB 2.053 31.756 29.700 0.005 0.000 1.081 508 E HN 0.337 nan 8.360 nan 0.000 0.397 509 V N 4.046 123.962 119.914 0.002 0.000 2.612 509 V HA 0.109 4.229 4.120 -0.000 0.000 0.301 509 V C -1.346 174.746 176.094 -0.003 0.000 1.059 509 V CA -0.601 61.697 62.300 -0.002 0.000 0.886 509 V CB 1.530 33.352 31.823 -0.003 0.000 1.007 509 V HN 0.761 nan 8.190 nan 0.000 0.426 510 D N 5.001 125.398 120.400 -0.005 0.000 2.697 510 D HA -0.182 4.458 4.640 -0.000 0.000 0.235 510 D C 1.199 177.497 176.300 -0.004 0.000 1.167 510 D CA 1.723 55.719 54.000 -0.005 0.000 0.656 510 D CB -1.194 39.602 40.800 -0.007 0.000 1.025 510 D HN 1.779 nan 8.370 nan 0.000 0.419 511 G N -0.588 108.211 108.800 -0.002 0.000 2.175 511 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 511 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 511 G C 0.301 175.202 174.900 0.002 0.000 0.979 511 G CA 1.107 46.206 45.100 -0.001 0.000 0.663 511 G HN 0.553 nan 8.290 nan 0.000 0.533 512 K N -0.987 119.414 120.400 0.002 0.000 2.385 512 K HA 0.666 4.986 4.320 -0.000 0.000 0.248 512 K C -1.019 175.586 176.600 0.009 0.000 0.955 512 K CA -1.206 55.084 56.287 0.004 0.000 0.816 512 K CB 2.189 34.690 32.500 0.001 0.000 1.250 512 K HN 0.013 nan 8.250 nan 0.000 0.434 513 L N 3.111 124.341 121.223 0.013 0.000 2.265 513 L HA 0.316 4.656 4.340 -0.000 0.000 0.288 513 L C -0.600 176.282 176.870 0.019 0.000 1.058 513 L CA -0.166 54.686 54.840 0.021 0.000 0.809 513 L CB 1.141 43.216 42.059 0.027 0.000 1.179 513 L HN 0.494 nan 8.230 nan 0.000 0.429 514 V N 1.233 121.160 119.914 0.021 0.000 3.155 514 V HA 0.691 4.811 4.120 -0.000 0.000 0.313 514 V C -0.256 175.851 176.094 0.021 0.000 1.162 514 V CA -1.138 61.171 62.300 0.014 0.000 1.048 514 V CB 1.659 33.483 31.823 0.003 0.000 1.092 514 V HN 0.606 nan 8.190 nan 0.000 0.447 515 E N 1.026 121.229 120.200 0.005 0.000 2.452 515 E HA 0.533 4.883 4.350 -0.000 0.000 0.261 515 E C 0.403 177.000 176.600 -0.004 0.000 0.987 515 E CA 1.331 57.730 56.400 -0.002 0.000 0.926 515 E CB 0.612 30.284 29.700 -0.046 0.000 0.934 515 E HN 1.112 nan 8.360 nan 0.000 0.452 516 G N 0.614 109.434 108.800 0.034 0.000 3.251 516 G HA2 0.668 4.628 3.960 -0.000 0.000 0.248 516 G HA3 0.668 4.628 3.960 -0.000 0.000 0.248 516 G C -0.873 174.021 174.900 -0.010 0.000 1.320 516 G CA -0.278 44.844 45.100 0.036 0.000 0.982 516 G HN 0.573 nan 8.290 nan 0.000 0.575 517 S N -1.434 114.238 115.700 -0.046 0.000 2.661 517 S HA 0.617 5.087 4.470 -0.000 0.000 0.285 517 S C -2.480 171.828 174.600 -0.486 0.000 1.138 517 S CA -1.126 56.941 58.200 -0.221 0.000 0.855 517 S CB 2.163 65.275 63.200 -0.146 0.000 1.136 517 S HN 0.160 nan 8.310 nan 0.000 0.484 518 P HA -0.033 nan 4.420 nan 0.000 0.219 518 P C 0.227 177.379 177.300 -0.247 0.000 1.146 518 P CA 1.188 63.692 63.100 -0.993 0.000 0.808 518 P CB -0.054 31.227 31.700 -0.698 0.000 0.779 519 D N -1.708 118.614 120.400 -0.131 0.000 2.339 519 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 519 D C 0.041 176.360 176.300 0.031 0.000 1.050 519 D CA 0.717 54.708 54.000 -0.015 0.000 0.856 519 D CB 0.134 40.914 40.800 -0.033 0.000 0.922 519 D HN 0.205 nan 8.370 nan 0.000 0.518 520 D N 0.191 120.630 120.400 0.065 0.000 2.445 520 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 520 D C -1.352 175.033 176.300 0.142 0.000 1.315 520 D CA -0.602 53.431 54.000 0.055 0.000 0.924 520 D CB 0.025 40.831 40.800 0.009 0.000 1.447 520 D HN 0.062 nan 8.370 nan 0.000 0.532 521 Y N -0.637 119.658 120.300 -0.010 0.000 2.655 521 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 521 Y C 0.342 176.275 175.900 0.056 0.000 1.154 521 Y CA -0.421 57.710 58.100 0.052 0.000 1.055 521 Y CB 1.481 40.036 38.460 0.159 0.000 1.295 521 Y HN -0.034 nan 8.280 nan 0.000 0.465 522 T N -3.327 111.247 114.554 0.034 0.000 3.046 522 T HA 0.424 4.774 4.350 -0.000 0.000 0.270 522 T C -0.724 174.031 174.700 0.091 0.000 0.920 522 T CA 0.280 62.337 62.100 -0.072 0.000 0.874 522 T CB -0.012 68.837 68.868 -0.031 0.000 1.214 522 T HN 0.652 nan 8.240 nan 0.000 0.536 523 D N 0.212 120.774 120.400 0.269 0.000 2.609 523 D HA 0.561 5.201 4.640 -0.000 0.000 0.239 523 D C -1.476 174.966 176.300 0.237 0.000 1.229 523 D CA -0.683 53.450 54.000 0.222 0.000 0.808 523 D CB 1.697 42.570 40.800 0.122 0.000 1.448 523 D HN 0.023 nan 8.370 nan 0.000 0.433 524 I N 1.585 122.227 120.570 0.120 0.000 2.382 524 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 524 I C -0.254 175.890 176.117 0.045 0.000 1.007 524 I CA -0.594 60.711 61.300 0.009 0.000 1.142 524 I CB 1.026 38.983 38.000 -0.071 0.000 1.289 524 I HN 0.279 nan 8.210 nan 0.000 0.453 525 K N 6.122 126.555 120.400 0.054 0.000 2.185 525 K HA 0.364 4.684 4.320 -0.000 0.000 0.269 525 K C -0.998 175.680 176.600 0.131 0.000 0.987 525 K CA -0.520 55.819 56.287 0.086 0.000 0.865 525 K CB 1.377 33.913 32.500 0.059 0.000 1.090 525 K HN 0.272 nan 8.250 nan 0.000 0.450 526 F N 2.826 122.766 119.950 -0.017 0.000 2.427 526 F HA 0.267 4.794 4.527 -0.000 0.000 0.352 526 F C -0.285 175.465 175.800 -0.083 0.000 1.100 526 F CA 0.124 58.107 58.000 -0.028 0.000 1.191 526 F CB 1.295 40.286 39.000 -0.015 0.000 1.128 526 F HN 0.386 nan 8.300 nan 0.000 0.533 527 S N 5.403 120.707 115.700 -0.661 0.000 2.594 527 S HA 0.728 5.198 4.470 -0.000 0.000 0.296 527 S C -1.639 172.382 174.600 -0.965 0.000 1.124 527 S CA -0.611 57.217 58.200 -0.621 0.000 1.011 527 S CB 0.975 63.988 63.200 -0.311 0.000 1.016 527 S HN 0.466 nan 8.310 nan 0.000 0.485 528 V N 5.766 125.173 119.914 -0.845 0.000 2.435 528 V HA 0.645 4.765 4.120 -0.000 0.000 0.290 528 V C -0.608 175.098 176.094 -0.647 0.000 1.030 528 V CA -0.746 61.036 62.300 -0.863 0.000 0.881 528 V CB 1.825 33.229 31.823 -0.698 0.000 0.983 528 V HN 0.716 nan 8.190 nan 0.000 0.445 529 K N 3.249 123.182 120.400 -0.778 0.000 2.604 529 K HA 0.558 4.877 4.320 -0.000 0.000 0.247 529 K C -1.307 175.004 176.600 -0.482 0.000 0.956 529 K CA -0.180 55.695 56.287 -0.687 0.000 0.896 529 K CB 1.638 33.426 32.500 -1.186 0.000 1.131 529 K HN 0.750 nan 8.250 nan 0.000 0.440 530 C N 2.284 121.449 119.300 -0.225 0.000 2.727 530 C HA 0.565 5.025 4.460 -0.000 0.000 0.369 530 C C -0.107 174.911 174.990 0.047 0.000 1.067 530 C CA -0.677 58.324 59.018 -0.028 0.000 1.273 530 C CB 0.070 27.871 27.740 0.101 0.000 1.778 530 C HN 0.917 nan 8.230 nan 0.000 0.467 531 A N 4.071 126.942 122.820 0.086 0.000 2.561 531 A HA 0.450 4.770 4.320 -0.000 0.000 0.251 531 A C 1.614 179.299 177.584 0.169 0.000 1.062 531 A CA 1.538 53.639 52.037 0.106 0.000 0.761 531 A CB -0.554 18.521 19.000 0.126 0.000 0.986 531 A HN 2.760 nan 8.150 nan 0.000 0.510 532 G N 1.663 110.508 108.800 0.075 0.000 2.284 532 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.230 532 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.230 532 G C 0.499 175.193 174.900 -0.342 0.000 1.021 532 G CA 0.316 45.436 45.100 0.034 0.000 0.619 532 G HN 1.031 nan 8.290 nan 0.000 0.510 533 M N 2.980 122.366 119.600 -0.356 0.000 2.238 533 M HA 0.481 4.961 4.480 -0.000 0.000 0.347 533 M C 1.199 177.292 176.300 -0.344 0.000 1.173 533 M CA 0.829 55.770 55.300 -0.598 0.000 1.147 533 M CB 0.618 33.105 32.600 -0.188 0.000 1.547 533 M HN 0.521 nan 8.290 nan 0.000 0.455 534 T N -0.043 114.313 114.554 -0.330 0.000 2.934 534 T HA 0.268 4.618 4.350 -0.000 0.000 0.283 534 T C 0.630 175.256 174.700 -0.124 0.000 1.005 534 T CA -1.028 60.959 62.100 -0.189 0.000 1.041 534 T CB 1.035 69.803 68.868 -0.167 0.000 1.042 534 T HN 0.656 nan 8.240 nan 0.000 0.505 535 D N 0.453 120.797 120.400 -0.092 0.000 2.158 535 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 535 D C 1.762 178.038 176.300 -0.039 0.000 0.995 535 D CA 1.306 55.267 54.000 -0.065 0.000 0.846 535 D CB -0.010 40.759 40.800 -0.053 0.000 0.941 535 D HN 0.707 nan 8.370 nan 0.000 0.456 536 K N 0.433 120.811 120.400 -0.037 0.000 2.097 536 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 536 K C 2.242 178.854 176.600 0.020 0.000 1.049 536 K CA 0.694 56.976 56.287 -0.008 0.000 0.933 536 K CB -0.010 32.482 32.500 -0.013 0.000 0.717 536 K HN 0.102 nan 8.250 nan 0.000 0.442 537 I N 0.789 121.365 120.570 0.011 0.000 2.353 537 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 537 I C 2.012 178.194 176.117 0.108 0.000 1.119 537 I CA 0.987 62.340 61.300 0.089 0.000 1.417 537 I CB -0.105 37.938 38.000 0.072 0.000 1.078 537 I HN 0.108 nan 8.210 nan 0.000 0.421 538 K N 1.186 121.595 120.400 0.015 0.000 2.211 538 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 538 K C 1.620 178.243 176.600 0.038 0.000 1.047 538 K CA 1.167 57.440 56.287 -0.024 0.000 0.935 538 K CB -0.129 32.312 32.500 -0.097 0.000 0.728 538 K HN 0.310 nan 8.250 nan 0.000 0.452 539 K N 0.745 121.178 120.400 0.054 0.000 2.589 539 K HA -0.062 4.258 4.320 -0.000 0.000 0.192 539 K C 0.763 177.420 176.600 0.095 0.000 1.029 539 K CA 0.587 56.918 56.287 0.075 0.000 1.031 539 K CB 0.196 32.726 32.500 0.050 0.000 0.821 539 K HN 0.236 nan 8.250 nan 0.000 0.502 540 E N 0.240 120.519 120.200 0.132 0.000 2.562 540 E HA 0.062 4.412 4.350 -0.000 0.000 0.214 540 E C -0.472 176.239 176.600 0.184 0.000 0.979 540 E CA -0.099 56.402 56.400 0.169 0.000 1.002 540 E CB 1.074 30.914 29.700 0.234 0.000 1.048 540 E HN -0.061 nan 8.360 nan 0.000 0.488 541 V N 1.867 121.849 119.914 0.112 0.000 2.732 541 V HA 0.252 4.372 4.120 -0.000 0.000 0.297 541 V C 0.447 176.560 176.094 0.032 0.000 1.060 541 V CA -0.004 62.307 62.300 0.019 0.000 1.038 541 V CB 1.377 33.133 31.823 -0.111 0.000 1.003 541 V HN 0.231 nan 8.190 nan 0.000 0.481 542 T N 0.014 114.574 114.554 0.010 0.000 2.868 542 T HA 0.484 4.834 4.350 -0.000 0.000 0.306 542 T C 0.377 175.120 174.700 0.072 0.000 1.224 542 T CA -0.534 61.526 62.100 -0.068 0.000 1.012 542 T CB 1.017 69.871 68.868 -0.024 0.000 1.221 542 T HN 0.109 nan 8.240 nan 0.000 0.499 543 F N 1.195 121.118 119.950 -0.045 0.000 2.192 543 F HA -0.039 4.488 4.527 -0.000 0.000 0.301 543 F C 2.249 178.104 175.800 0.091 0.000 1.079 543 F CA 1.766 59.804 58.000 0.064 0.000 1.303 543 F CB -0.495 38.514 39.000 0.015 0.000 1.024 543 F HN 0.644 nan 8.300 nan 0.000 0.494 544 E N -0.774 119.560 120.200 0.222 0.000 2.086 544 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 544 E C 1.792 178.472 176.600 0.134 0.000 0.975 544 E CA 1.014 57.505 56.400 0.151 0.000 0.813 544 E CB -0.580 29.184 29.700 0.106 0.000 0.768 544 E HN 0.303 nan 8.360 nan 0.000 0.457 545 N N 0.151 118.938 118.700 0.146 0.000 2.331 545 N HA -0.140 4.600 4.740 -0.000 0.000 0.180 545 N C -0.298 175.320 175.510 0.180 0.000 1.019 545 N CA 0.230 53.390 53.050 0.183 0.000 0.881 545 N CB -0.082 38.526 38.487 0.202 0.000 0.972 545 N HN 0.077 nan 8.380 nan 0.000 0.435 546 F N 2.464 122.370 119.950 -0.073 0.000 2.439 546 F HA 0.280 4.807 4.527 -0.000 0.000 0.356 546 F C -0.137 175.608 175.800 -0.091 0.000 1.161 546 F CA -0.419 57.464 58.000 -0.195 0.000 1.151 546 F CB -0.183 38.654 39.000 -0.271 0.000 1.222 546 F HN 0.117 nan 8.300 nan 0.000 0.558 547 K N 3.156 123.281 120.400 -0.458 0.000 2.642 547 K HA 0.453 4.773 4.320 -0.000 0.000 0.290 547 K C -1.760 174.676 176.600 -0.274 0.000 1.006 547 K CA -1.163 54.907 56.287 -0.362 0.000 0.869 547 K CB 0.808 33.238 32.500 -0.117 0.000 1.499 547 K HN 0.052 nan 8.250 nan 0.000 0.403 548 V N 1.396 121.182 119.914 -0.214 0.000 2.644 548 V HA 0.210 4.330 4.120 -0.000 0.000 0.305 548 V C 1.459 177.511 176.094 -0.069 0.000 1.053 548 V CA 2.015 64.233 62.300 -0.137 0.000 1.186 548 V CB -0.016 31.750 31.823 -0.096 0.000 0.895 548 V HN 1.137 nan 8.190 nan 0.000 0.490 549 G N 4.525 113.294 108.800 -0.051 0.000 2.259 549 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 549 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 549 G C 0.156 175.052 174.900 -0.007 0.000 1.001 549 G CA -0.004 45.076 45.100 -0.034 0.000 0.627 549 G HN 0.942 nan 8.290 nan 0.000 0.501 550 F N 3.160 123.042 119.950 -0.114 0.000 2.549 550 F HA 0.472 4.999 4.527 -0.000 0.000 0.400 550 F C 0.511 176.273 175.800 -0.064 0.000 1.011 550 F CA 0.971 58.933 58.000 -0.064 0.000 1.148 550 F CB 0.636 39.607 39.000 -0.049 0.000 0.993 550 F HN 0.254 nan 8.300 nan 0.000 0.540 551 S N 5.718 121.046 115.700 -0.620 0.000 2.599 551 S HA 0.877 5.347 4.470 -0.000 0.000 0.294 551 S C -1.170 173.100 174.600 -0.550 0.000 1.094 551 S CA -0.764 57.152 58.200 -0.473 0.000 0.931 551 S CB 1.479 64.537 63.200 -0.237 0.000 1.093 551 S HN 0.859 nan 8.310 nan 0.000 0.488 552 R N 1.095 121.438 120.500 -0.261 0.000 2.736 552 R HA 0.246 4.586 4.340 -0.000 0.000 0.250 552 R C -1.793 174.507 176.300 0.001 0.000 1.098 552 R CA -0.358 55.654 56.100 -0.145 0.000 0.978 552 R CB 0.951 31.158 30.300 -0.156 0.000 1.263 552 R HN 0.592 nan 8.270 nan 0.000 0.460 553 K N 4.400 124.801 120.400 0.001 0.000 2.265 553 K HA 0.307 4.626 4.320 -0.000 0.000 0.242 553 K C 0.075 176.698 176.600 0.038 0.000 1.137 553 K CA 0.126 56.431 56.287 0.030 0.000 1.082 553 K CB 0.542 33.050 32.500 0.014 0.000 1.731 553 K HN 0.491 nan 8.250 nan 0.000 0.392 554 M N 0.553 120.186 119.600 0.055 0.000 2.313 554 M HA 0.073 4.553 4.480 -0.000 0.000 0.400 554 M C -0.088 176.219 176.300 0.011 0.000 0.989 554 M CA -0.143 55.177 55.300 0.034 0.000 0.977 554 M CB 0.919 33.541 32.600 0.036 0.000 1.808 554 M HN 0.068 nan 8.290 nan 0.000 0.613 555 K N 3.170 123.584 120.400 0.024 0.000 2.263 555 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 555 K C -2.601 173.999 176.600 0.000 0.000 1.089 555 K CA -1.608 54.666 56.287 -0.021 0.000 0.907 555 K CB 0.879 33.366 32.500 -0.022 0.000 1.148 555 K HN -0.169 nan 8.250 nan 0.000 0.470 556 P HA 0.010 nan 4.420 nan 0.000 0.268 556 P C -1.324 175.980 177.300 0.007 0.000 1.204 556 P CA 0.175 63.270 63.100 -0.007 0.000 0.768 556 P CB 0.598 32.277 31.700 -0.036 0.000 0.842 557 K N 4.341 124.759 120.400 0.030 0.000 2.482 557 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 557 K C -2.736 173.898 176.600 0.057 0.000 0.936 557 K CA -2.309 54.003 56.287 0.041 0.000 0.791 557 K CB 1.807 34.335 32.500 0.046 0.000 1.213 557 K HN 0.189 nan 8.250 nan 0.000 0.428 558 P HA 0.013 nan 4.420 nan 0.000 0.265 558 P C -1.106 176.223 177.300 0.048 0.000 1.193 558 P CA -0.185 62.961 63.100 0.077 0.000 0.765 558 P CB 0.553 32.297 31.700 0.074 0.000 0.823 559 V N 4.136 124.068 119.914 0.031 0.000 2.577 559 V HA 0.131 4.251 4.120 -0.000 0.000 0.294 559 V C -0.258 175.822 176.094 -0.022 0.000 1.052 559 V CA -0.781 61.528 62.300 0.016 0.000 0.891 559 V CB 1.727 33.563 31.823 0.022 0.000 1.017 559 V HN 0.391 nan 8.190 nan 0.000 0.436 560 Q N 3.645 123.435 119.800 -0.016 0.000 2.289 560 Q HA 0.433 4.773 4.340 -0.000 0.000 0.273 560 Q C -0.115 175.841 176.000 -0.073 0.000 1.029 560 Q CA 0.216 55.984 55.803 -0.059 0.000 0.896 560 Q CB 1.730 30.461 28.738 -0.011 0.000 1.182 560 Q HN 0.851 nan 8.270 nan 0.000 0.385 561 V N -0.181 119.662 119.914 -0.118 0.000 3.159 561 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 561 V C -2.772 173.254 176.094 -0.113 0.000 1.190 561 V CA -3.052 59.195 62.300 -0.088 0.000 1.037 561 V CB 1.883 33.672 31.823 -0.057 0.000 1.060 561 V HN 0.428 nan 8.190 nan 0.000 0.437 562 P HA 0.328 nan 4.420 nan 0.000 0.257 562 P C 0.902 178.158 177.300 -0.073 0.000 1.189 562 P CA 2.123 65.185 63.100 -0.064 0.000 0.780 562 P CB 0.241 31.923 31.700 -0.029 0.000 0.772 563 G N 2.287 111.020 108.800 -0.111 0.000 2.491 563 G HA2 0.039 3.999 3.960 -0.000 0.000 0.203 563 G HA3 0.039 3.999 3.960 -0.000 0.000 0.203 563 G C 0.384 175.056 174.900 -0.380 0.000 1.052 563 G CA 0.186 45.221 45.100 -0.108 0.000 0.675 563 G HN 0.891 nan 8.290 nan 0.000 0.504 564 G N -1.423 107.007 108.800 -0.617 0.000 2.609 564 G HA2 0.543 4.503 3.960 -0.000 0.000 0.082 564 G HA3 0.543 4.503 3.960 -0.000 0.000 0.082 564 G C -1.488 172.883 174.900 -0.881 0.000 1.075 564 G CA 0.666 45.008 45.100 -1.263 0.000 1.172 564 G HN 1.285 nan 8.290 nan 0.000 0.532 565 V N 0.242 119.511 119.914 -1.075 0.000 2.680 565 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 565 V C -0.502 175.487 176.094 -0.175 0.000 1.052 565 V CA -0.613 61.389 62.300 -0.497 0.000 0.908 565 V CB 1.698 33.193 31.823 -0.546 0.000 1.001 565 V HN 0.691 nan 8.190 nan 0.000 0.431 566 V N 4.861 124.770 119.914 -0.008 0.000 2.709 566 V HA 0.483 4.603 4.120 -0.000 0.000 0.308 566 V C -0.525 175.645 176.094 0.127 0.000 1.062 566 V CA -0.638 61.736 62.300 0.124 0.000 0.901 566 V CB 2.122 33.995 31.823 0.084 0.000 1.003 566 V HN 0.656 nan 8.190 nan 0.000 0.425 567 L N 4.580 125.899 121.223 0.160 0.000 2.281 567 L HA 0.574 4.914 4.340 -0.000 0.000 0.285 567 L C -0.585 176.323 176.870 0.064 0.000 1.074 567 L CA -0.502 54.401 54.840 0.104 0.000 0.817 567 L CB 1.288 43.393 42.059 0.077 0.000 1.168 567 L HN 0.347 nan 8.230 nan 0.000 0.434 568 V N 2.155 122.100 119.914 0.052 0.000 2.448 568 V HA 0.194 4.313 4.120 -0.000 0.000 0.295 568 V C -0.224 175.892 176.094 0.037 0.000 1.025 568 V CA -0.909 61.417 62.300 0.042 0.000 0.859 568 V CB 1.869 33.716 31.823 0.040 0.000 0.988 568 V HN 0.595 nan 8.190 nan 0.000 0.431 569 D N 3.923 124.343 120.400 0.033 0.000 2.368 569 D HA 0.080 4.720 4.640 -0.000 0.000 0.268 569 D C -0.167 176.156 176.300 0.039 0.000 1.298 569 D CA 0.637 54.657 54.000 0.032 0.000 0.938 569 D CB 0.819 41.638 40.800 0.031 0.000 1.101 569 D HN 0.560 nan 8.370 nan 0.000 0.509 570 D N 1.038 121.467 120.400 0.048 0.000 2.326 570 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 570 D C -0.405 175.942 176.300 0.078 0.000 1.023 570 D CA -0.407 53.628 54.000 0.057 0.000 0.966 570 D CB 1.514 42.352 40.800 0.062 0.000 1.156 570 D HN 0.035 nan 8.370 nan 0.000 0.494 571 T N 1.794 116.389 114.554 0.067 0.000 2.888 571 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 571 T C -0.198 174.583 174.700 0.135 0.000 1.001 571 T CA 0.107 62.248 62.100 0.068 0.000 1.147 571 T CB -0.110 68.769 68.868 0.018 0.000 0.931 571 T HN 0.179 nan 8.240 nan 0.000 0.541 572 F N 3.259 123.201 119.950 -0.013 0.000 2.449 572 F HA 0.532 5.059 4.527 -0.000 0.000 0.342 572 F C -0.238 175.565 175.800 0.005 0.000 1.127 572 F CA -0.534 57.475 58.000 0.016 0.000 0.975 572 F CB 1.354 40.382 39.000 0.046 0.000 1.146 572 F HN 0.450 nan 8.300 nan 0.000 0.444 573 T N 7.094 121.253 114.554 -0.657 0.000 2.893 573 T HA 0.495 4.845 4.350 -0.000 0.000 0.293 573 T C -0.341 174.030 174.700 -0.547 0.000 1.027 573 T CA -0.560 61.249 62.100 -0.484 0.000 0.988 573 T CB 1.634 70.361 68.868 -0.236 0.000 1.043 573 T HN 0.419 nan 8.240 nan 0.000 0.461 574 I N 4.073 124.462 120.570 -0.301 0.000 2.363 574 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 574 I C 0.779 176.810 176.117 -0.143 0.000 1.075 574 I CA -0.253 60.926 61.300 -0.202 0.000 1.333 574 I CB 0.235 38.173 38.000 -0.103 0.000 1.415 574 I HN 0.563 nan 8.210 nan 0.000 0.502 575 K N 0.000 120.327 120.400 -0.122 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 575 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543