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 2q3e_1_E DATA FIRST_RESID 2 DATA SEQUENCE FEIKKICCIG AGYVGGPTCS VIAHMCPEIR VTVVDVNESR INAWNSPTLP DATA SEQUENCE IYEPGLKEVV ESCRGKNLFF STNIDDAIKE ADLVFISVNT PTKTYGMGKG DATA SEQUENCE RAADLKYIEA CARRIVQNSN GYKIVTEKST VPVRAAESIR RIFDANTKPN DATA SEQUENCE LNLQVLSNPE FLAEGTAIKD LKNPDRVLIG GDETPEGQRA VQALCAVYEH DATA SEQUENCE WVPREKILTT NTWSSELSKL AANAFLAQRI SSINSISALC EATGADVEEV DATA SEQUENCE ATAIGMDQRI GNKFLKASVG FGGSCFQKDV LNLVYLCEAL NLPEVARYWQ DATA SEQUENCE QVIDMNDYQR RRFASRIIDS LFNTVTDKKI AILGFAFKKD TGDTRESSSI DATA SEQUENCE YISKYLMDEG AHLHIYDPKV PREQIVVDLS HXXXXXXDQV SRLVTISKDP DATA SEQUENCE YEACDGAHAV VICTEWDMFK ELDYERIHKK MLKPAFIFDG RRVLDGLHNE DATA SEQUENCE LQTIGFQIET IGKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.793 175.800 -0.011 0.000 0.967 2 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 2 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 3 E N 6.499 126.167 120.200 -0.887 0.000 2.218 3 E HA 0.500 4.850 4.350 -0.000 0.000 0.263 3 E C -1.133 174.991 176.600 -0.794 0.000 0.879 3 E CA -0.779 55.274 56.400 -0.578 0.000 0.762 3 E CB 1.489 31.013 29.700 -0.293 0.000 1.166 3 E HN 0.644 nan 8.360 nan 0.000 0.415 4 I N 3.893 124.217 120.570 -0.410 0.000 2.505 4 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 4 I C 0.949 176.970 176.117 -0.159 0.000 1.104 4 I CA 0.298 61.469 61.300 -0.214 0.000 1.387 4 I CB 0.620 38.603 38.000 -0.028 0.000 1.404 4 I HN 0.384 nan 8.210 nan 0.000 0.528 5 K N 4.132 124.446 120.400 -0.143 0.000 2.425 5 K HA 0.265 4.585 4.320 -0.000 0.000 0.201 5 K C 0.176 176.742 176.600 -0.057 0.000 1.128 5 K CA 0.100 56.328 56.287 -0.097 0.000 1.000 5 K CB 0.525 32.963 32.500 -0.102 0.000 0.961 5 K HN 0.516 nan 8.250 nan 0.000 0.555 6 K N 0.473 120.848 120.400 -0.041 0.000 2.471 6 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 6 K C -1.173 175.413 176.600 -0.022 0.000 0.938 6 K CA -0.348 55.924 56.287 -0.025 0.000 0.796 6 K CB 2.192 34.679 32.500 -0.022 0.000 1.161 6 K HN 0.006 nan 8.250 nan 0.000 0.425 7 I N 2.028 122.587 120.570 -0.018 0.000 2.433 7 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 7 I C -0.609 175.512 176.117 0.006 0.000 1.001 7 I CA -1.026 60.265 61.300 -0.015 0.000 1.119 7 I CB 1.771 39.788 38.000 0.029 0.000 1.289 7 I HN 0.620 nan 8.210 nan 0.000 0.438 8 C N 6.409 125.711 119.300 0.004 0.000 2.379 8 C HA 0.686 5.146 4.460 -0.000 0.000 0.323 8 C C -0.275 174.774 174.990 0.097 0.000 1.262 8 C CA -0.589 58.444 59.018 0.025 0.000 1.581 8 C CB 0.493 28.234 27.740 0.002 0.000 2.221 8 C HN 0.952 nan 8.230 nan 0.000 0.497 9 C N 7.921 127.283 119.300 0.104 0.000 2.340 9 C HA 0.655 5.115 4.460 -0.000 0.000 0.323 9 C C -0.327 174.714 174.990 0.085 0.000 1.260 9 C CA -0.641 58.473 59.018 0.160 0.000 1.464 9 C CB -0.683 27.127 27.740 0.116 0.000 2.156 9 C HN 0.840 nan 8.230 nan 0.000 0.476 10 I N 6.173 126.807 120.570 0.107 0.000 2.304 10 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 10 I C 0.802 176.965 176.117 0.078 0.000 1.018 10 I CA 0.634 61.984 61.300 0.084 0.000 1.260 10 I CB 0.815 38.870 38.000 0.092 0.000 1.390 10 I HN 1.055 nan 8.210 nan 0.000 0.475 11 G N 4.660 113.497 108.800 0.062 0.000 3.199 11 G HA2 0.128 4.088 3.960 -0.000 0.000 0.680 11 G HA3 0.128 4.088 3.960 -0.000 0.000 0.680 11 G C -0.354 174.573 174.900 0.046 0.000 1.197 11 G CA -0.381 44.752 45.100 0.056 0.000 1.143 11 G HN 0.919 nan 8.290 nan 0.000 0.492 12 A N 1.574 124.441 122.820 0.079 0.000 3.264 12 A HA 0.799 5.119 4.320 -0.000 0.000 0.299 12 A C 1.285 179.028 177.584 0.266 0.000 1.272 12 A CA 1.020 53.102 52.037 0.076 0.000 1.030 12 A CB -0.139 18.920 19.000 0.097 0.000 1.102 12 A HN 1.919 nan 8.150 nan 0.000 0.615 13 G N -1.343 107.572 108.800 0.191 0.000 2.782 13 G HA2 0.392 4.351 3.960 -0.000 0.000 0.201 13 G HA3 0.392 4.351 3.960 -0.000 0.000 0.201 13 G C 0.422 175.459 174.900 0.227 0.000 1.374 13 G CA -0.327 44.907 45.100 0.222 0.000 1.039 13 G HN 0.285 nan 8.290 nan 0.000 0.576 14 Y N -1.082 119.321 120.300 0.172 0.000 2.483 14 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 14 Y C 2.674 178.637 175.900 0.104 0.000 1.143 14 Y CA 0.818 59.009 58.100 0.152 0.000 1.289 14 Y CB -0.051 38.469 38.460 0.100 0.000 0.983 14 Y HN 0.060 nan 8.280 nan 0.000 0.556 15 V N -1.731 118.297 119.914 0.190 0.000 2.521 15 V HA 0.006 4.126 4.120 -0.000 0.000 0.239 15 V C 2.442 178.535 176.094 -0.001 0.000 1.053 15 V CA 1.377 63.721 62.300 0.073 0.000 1.073 15 V CB -1.036 30.803 31.823 0.027 0.000 0.746 15 V HN 0.380 nan 8.190 nan 0.000 0.476 16 G N 0.490 109.285 108.800 -0.007 0.000 2.446 16 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 16 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 16 G C 1.608 176.414 174.900 -0.157 0.000 1.168 16 G CA 1.170 46.220 45.100 -0.083 0.000 0.771 16 G HN 0.568 nan 8.290 nan 0.000 0.551 17 G N 1.583 110.269 108.800 -0.189 0.000 2.484 17 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 17 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 17 G C 0.077 174.851 174.900 -0.210 0.000 1.219 17 G CA 1.326 46.126 45.100 -0.500 0.000 0.791 17 G HN 0.414 nan 8.290 nan 0.000 0.550 18 P HA -0.084 nan 4.420 nan 0.000 0.216 18 P C 2.391 179.674 177.300 -0.027 0.000 1.153 18 P CA 2.480 65.599 63.100 0.030 0.000 0.848 18 P CB -0.383 31.372 31.700 0.091 0.000 0.787 19 T N -3.328 111.198 114.554 -0.047 0.000 2.684 19 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 19 T C 1.981 176.625 174.700 -0.094 0.000 1.036 19 T CA 1.611 63.674 62.100 -0.061 0.000 1.148 19 T CB -1.700 67.082 68.868 -0.142 0.000 0.863 19 T HN 0.065 nan 8.240 nan 0.000 0.436 20 C N 1.443 120.655 119.300 -0.147 0.000 2.450 20 C HA 0.086 4.546 4.460 -0.000 0.000 0.279 20 C C 3.412 178.306 174.990 -0.160 0.000 1.335 20 C CA 0.823 59.749 59.018 -0.153 0.000 1.749 20 C CB -1.340 26.274 27.740 -0.210 0.000 1.963 20 C HN 0.639 nan 8.230 nan 0.000 0.501 21 S N 0.803 116.416 115.700 -0.145 0.000 2.382 21 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 21 S C 1.874 176.403 174.600 -0.119 0.000 1.027 21 S CA 1.360 59.496 58.200 -0.107 0.000 0.991 21 S CB -0.287 62.895 63.200 -0.030 0.000 0.823 21 S HN 0.503 nan 8.310 nan 0.000 0.469 22 V N 1.914 121.740 119.914 -0.145 0.000 2.427 22 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 22 V C 2.029 177.878 176.094 -0.408 0.000 1.051 22 V CA 1.297 63.451 62.300 -0.245 0.000 1.048 22 V CB -0.624 31.070 31.823 -0.216 0.000 0.666 22 V HN 0.433 nan 8.190 nan 0.000 0.456 23 I N 0.539 120.930 120.570 -0.298 0.000 2.179 23 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 23 I C 2.670 178.647 176.117 -0.233 0.000 1.088 23 I CA 1.600 62.733 61.300 -0.278 0.000 1.357 23 I CB -0.558 37.421 38.000 -0.035 0.000 1.051 23 I HN 0.290 nan 8.210 nan 0.000 0.409 24 A N -0.082 122.638 122.820 -0.166 0.000 1.902 24 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 24 A C 2.179 179.684 177.584 -0.132 0.000 1.181 24 A CA 2.143 54.095 52.037 -0.142 0.000 0.623 24 A CB -1.008 17.905 19.000 -0.144 0.000 0.818 24 A HN 0.532 nan 8.150 nan 0.000 0.443 25 H N -0.978 117.959 119.070 -0.223 0.000 2.353 25 H HA -0.046 4.509 4.556 -0.000 0.000 0.300 25 H C 1.876 177.072 175.328 -0.220 0.000 1.090 25 H CA 2.133 58.061 56.048 -0.201 0.000 1.327 25 H CB -0.060 29.582 29.762 -0.201 0.000 1.383 25 H HN 0.307 nan 8.280 nan 0.000 0.508 26 M N -0.637 118.786 119.600 -0.295 0.000 2.419 26 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 26 M C 0.458 176.659 176.300 -0.166 0.000 1.082 26 M CA 0.394 55.518 55.300 -0.293 0.000 1.119 26 M CB -0.373 31.873 32.600 -0.590 0.000 1.398 26 M HN 0.296 nan 8.290 nan 0.000 0.453 27 C N 2.164 121.332 119.300 -0.220 0.000 3.169 27 C HA 0.287 4.747 4.460 -0.000 0.000 0.232 27 C C -1.001 173.880 174.990 -0.181 0.000 1.316 27 C CA -1.070 57.793 59.018 -0.259 0.000 1.545 27 C CB -0.098 27.418 27.740 -0.373 0.000 1.785 27 C HN 0.255 nan 8.230 nan 0.000 0.454 28 P HA -0.156 nan 4.420 nan 0.000 0.220 28 P C 1.112 178.368 177.300 -0.073 0.000 1.144 28 P CA 1.634 64.672 63.100 -0.103 0.000 0.800 28 P CB 0.335 31.984 31.700 -0.085 0.000 0.772 29 E N -0.714 119.443 120.200 -0.072 0.000 2.478 29 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 29 E C 0.986 177.552 176.600 -0.056 0.000 1.045 29 E CA 0.009 56.380 56.400 -0.048 0.000 0.868 29 E CB 0.156 29.841 29.700 -0.026 0.000 0.885 29 E HN 0.411 nan 8.360 nan 0.000 0.505 30 I N 1.696 122.217 120.570 -0.083 0.000 2.336 30 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 30 I C 0.600 176.696 176.117 -0.035 0.000 0.991 30 I CA -0.716 60.542 61.300 -0.071 0.000 1.227 30 I CB 1.370 39.307 38.000 -0.104 0.000 1.366 30 I HN -0.295 nan 8.210 nan 0.000 0.466 31 R N 5.964 126.462 120.500 -0.003 0.000 2.267 31 R HA 0.468 4.808 4.340 -0.000 0.000 0.319 31 R C -1.427 174.896 176.300 0.038 0.000 1.067 31 R CA -0.300 55.834 56.100 0.057 0.000 0.936 31 R CB 0.809 31.142 30.300 0.055 0.000 1.006 31 R HN 0.466 nan 8.270 nan 0.000 0.452 32 V N 4.529 124.471 119.914 0.047 0.000 2.378 32 V HA 0.299 4.419 4.120 -0.000 0.000 0.288 32 V C -0.394 175.690 176.094 -0.016 0.000 1.016 32 V CA -0.591 61.702 62.300 -0.012 0.000 0.840 32 V CB 1.866 33.642 31.823 -0.080 0.000 0.994 32 V HN 0.813 nan 8.190 nan 0.000 0.431 33 T N 4.504 119.041 114.554 -0.029 0.000 2.786 33 T HA 0.559 4.909 4.350 -0.000 0.000 0.283 33 T C -0.342 174.286 174.700 -0.119 0.000 0.992 33 T CA -0.426 61.639 62.100 -0.058 0.000 0.954 33 T CB 1.612 70.467 68.868 -0.023 0.000 0.934 33 T HN 0.334 nan 8.240 nan 0.000 0.440 34 V N 4.369 124.133 119.914 -0.250 0.000 2.398 34 V HA 0.706 4.826 4.120 -0.000 0.000 0.286 34 V C 0.283 176.347 176.094 -0.050 0.000 1.026 34 V CA -0.829 61.352 62.300 -0.198 0.000 0.868 34 V CB 1.051 32.642 31.823 -0.387 0.000 0.982 34 V HN 0.801 nan 8.190 nan 0.000 0.443 35 V N 0.670 120.590 119.914 0.008 0.000 3.001 35 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 35 V C -0.989 175.149 176.094 0.073 0.000 1.099 35 V CA -0.505 61.827 62.300 0.055 0.000 0.989 35 V CB 2.318 34.167 31.823 0.044 0.000 1.040 35 V HN 0.849 nan 8.190 nan 0.000 0.434 36 D N -0.000 120.453 120.400 0.089 0.000 2.623 36 D HA 0.318 4.958 4.640 -0.000 0.000 0.241 36 D C 0.394 176.744 176.300 0.084 0.000 1.241 36 D CA 0.126 54.181 54.000 0.092 0.000 0.788 36 D CB 2.719 43.591 40.800 0.120 0.000 1.413 36 D HN 0.742 nan 8.370 nan 0.000 0.429 37 V N 0.217 120.177 119.914 0.076 0.000 3.041 37 V HA 0.145 4.265 4.120 -0.000 0.000 0.260 37 V C 0.815 176.949 176.094 0.067 0.000 1.105 37 V CA 0.448 62.791 62.300 0.071 0.000 1.125 37 V CB -0.468 31.399 31.823 0.074 0.000 0.730 37 V HN 0.358 nan 8.190 nan 0.000 0.479 38 N N 1.921 120.663 118.700 0.071 0.000 2.482 38 N HA 0.065 4.805 4.740 -0.000 0.000 0.242 38 N C 0.961 176.516 175.510 0.075 0.000 1.100 38 N CA 0.333 53.421 53.050 0.064 0.000 0.946 38 N CB 0.916 39.439 38.487 0.060 0.000 1.227 38 N HN 0.626 nan 8.380 nan 0.000 0.508 39 E N 1.957 122.195 120.200 0.062 0.000 2.077 39 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 39 E C 1.337 177.970 176.600 0.055 0.000 0.989 39 E CA 1.381 57.819 56.400 0.064 0.000 0.800 39 E CB 0.204 29.934 29.700 0.049 0.000 0.746 39 E HN 0.710 nan 8.360 nan 0.000 0.452 40 S N 0.408 116.128 115.700 0.034 0.000 2.382 40 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 40 S C 2.091 176.688 174.600 -0.004 0.000 1.027 40 S CA 1.136 59.342 58.200 0.009 0.000 0.991 40 S CB -0.333 62.865 63.200 -0.003 0.000 0.823 40 S HN 0.240 nan 8.310 nan 0.000 0.469 41 R N 0.562 121.073 120.500 0.018 0.000 2.073 41 R HA -0.001 4.338 4.340 -0.000 0.000 0.234 41 R C 2.153 178.526 176.300 0.121 0.000 1.134 41 R CA 1.619 57.727 56.100 0.014 0.000 0.952 41 R CB -0.357 29.989 30.300 0.078 0.000 0.850 41 R HN 0.383 nan 8.270 nan 0.000 0.433 42 I N 1.869 122.554 120.570 0.191 0.000 2.179 42 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 42 I C 1.640 177.851 176.117 0.157 0.000 1.088 42 I CA 1.374 62.826 61.300 0.252 0.000 1.357 42 I CB -1.433 36.687 38.000 0.200 0.000 1.051 42 I HN 0.259 nan 8.210 nan 0.000 0.409 43 N N 1.443 120.191 118.700 0.081 0.000 2.104 43 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 43 N C 1.938 177.436 175.510 -0.020 0.000 1.024 43 N CA 1.741 54.813 53.050 0.038 0.000 0.853 43 N CB -0.450 38.049 38.487 0.019 0.000 1.008 43 N HN 0.374 nan 8.380 nan 0.000 0.424 44 A N 0.156 122.922 122.820 -0.089 0.000 1.908 44 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 44 A C 2.102 179.521 177.584 -0.275 0.000 1.181 44 A CA 1.241 53.155 52.037 -0.204 0.000 0.627 44 A CB -1.213 17.603 19.000 -0.306 0.000 0.818 44 A HN 0.462 nan 8.150 nan 0.000 0.445 45 W N 0.092 121.191 121.300 -0.335 0.000 2.392 45 W HA -0.095 4.565 4.660 -0.000 0.000 0.279 45 W C 1.643 177.835 176.519 -0.544 0.000 1.225 45 W CA 0.898 57.837 57.345 -0.676 0.000 1.233 45 W CB -0.061 28.621 29.460 -1.297 0.000 1.122 45 W HN 0.302 nan 8.180 nan 0.000 0.561 46 N N -0.178 118.503 118.700 -0.032 0.000 2.336 46 N HA -0.013 4.727 4.740 -0.000 0.000 0.189 46 N C 0.514 176.036 175.510 0.019 0.000 1.113 46 N CA 0.736 53.818 53.050 0.053 0.000 0.858 46 N CB -0.021 38.538 38.487 0.120 0.000 0.970 46 N HN 0.021 nan 8.380 nan 0.000 0.471 47 S N -0.246 115.434 115.700 -0.033 0.000 2.745 47 S HA 0.514 4.984 4.470 -0.000 0.000 0.292 47 S C -1.971 172.601 174.600 -0.045 0.000 1.133 47 S CA -1.099 57.079 58.200 -0.037 0.000 0.998 47 S CB 1.953 65.119 63.200 -0.057 0.000 1.087 47 S HN -0.222 nan 8.310 nan 0.000 0.551 48 P HA 0.150 nan 4.420 nan 0.000 0.233 48 P C -0.216 177.050 177.300 -0.057 0.000 1.167 48 P CA 0.761 63.840 63.100 -0.036 0.000 0.770 48 P CB -0.108 31.578 31.700 -0.024 0.000 0.837 49 T N 1.116 115.619 114.554 -0.085 0.000 2.893 49 T HA 0.349 4.699 4.350 -0.000 0.000 0.324 49 T C 0.157 174.741 174.700 -0.192 0.000 1.082 49 T CA -0.556 61.478 62.100 -0.110 0.000 0.983 49 T CB 0.263 69.076 68.868 -0.093 0.000 1.005 49 T HN -0.133 nan 8.240 nan 0.000 0.475 50 L N 4.773 125.851 121.223 -0.242 0.000 2.467 50 L HA 0.236 4.576 4.340 -0.000 0.000 0.270 50 L C -0.736 175.822 176.870 -0.522 0.000 1.205 50 L CA -1.677 52.881 54.840 -0.471 0.000 0.828 50 L CB 0.521 42.297 42.059 -0.472 0.000 1.101 50 L HN 0.355 nan 8.230 nan 0.000 0.479 51 P HA 0.040 nan 4.420 nan 0.000 0.241 51 P C -0.154 176.860 177.300 -0.477 0.000 1.191 51 P CA 0.856 63.603 63.100 -0.590 0.000 0.771 51 P CB 0.123 31.404 31.700 -0.698 0.000 0.929 52 I N -4.717 115.518 120.570 -0.558 0.000 2.828 52 I HA 0.542 4.712 4.170 -0.000 0.000 0.302 52 I C -1.424 174.613 176.117 -0.133 0.000 1.101 52 I CA -1.825 59.249 61.300 -0.377 0.000 1.031 52 I CB 2.309 39.839 38.000 -0.783 0.000 1.231 52 I HN -0.346 nan 8.210 nan 0.000 0.427 53 Y N 3.352 123.631 120.300 -0.036 0.000 2.353 53 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 53 Y C -0.846 175.103 175.900 0.081 0.000 0.972 53 Y CA -0.242 57.868 58.100 0.016 0.000 1.157 53 Y CB 1.057 39.552 38.460 0.059 0.000 1.157 53 Y HN 0.742 nan 8.280 nan 0.000 0.495 54 E N 8.180 127.976 120.200 -0.673 0.000 2.294 54 E HA 0.447 4.797 4.350 -0.000 0.000 0.272 54 E C -3.040 173.219 176.600 -0.569 0.000 0.896 54 E CA -2.742 53.361 56.400 -0.496 0.000 0.802 54 E CB 1.655 31.271 29.700 -0.141 0.000 1.267 54 E HN 0.342 nan 8.360 nan 0.000 0.406 55 P HA 0.143 nan 4.420 nan 0.000 0.262 55 P C 0.685 177.899 177.300 -0.142 0.000 1.182 55 P CA 1.444 64.385 63.100 -0.265 0.000 0.761 55 P CB 0.732 32.359 31.700 -0.122 0.000 0.795 56 G N 2.180 110.927 108.800 -0.089 0.000 2.267 56 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 56 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 56 G C 0.785 175.643 174.900 -0.071 0.000 0.998 56 G CA 0.390 45.450 45.100 -0.066 0.000 0.620 56 G HN 0.556 nan 8.290 nan 0.000 0.529 57 L N 1.383 122.561 121.223 -0.075 0.000 2.017 57 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 57 L C 2.659 179.529 176.870 -0.001 0.000 1.073 57 L CA 3.306 58.129 54.840 -0.029 0.000 0.745 57 L CB -0.681 41.371 42.059 -0.011 0.000 0.894 57 L HN 0.458 nan 8.230 nan 0.000 0.432 58 K N -0.825 119.569 120.400 -0.010 0.000 2.074 58 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 58 K C 2.226 178.828 176.600 0.004 0.000 1.048 58 K CA 1.784 58.075 56.287 0.006 0.000 0.926 58 K CB -0.252 32.251 32.500 0.004 0.000 0.713 58 K HN 0.391 nan 8.250 nan 0.000 0.444 59 E N -0.248 119.942 120.200 -0.017 0.000 2.077 59 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 59 E C 1.897 178.467 176.600 -0.051 0.000 0.989 59 E CA 1.357 57.740 56.400 -0.027 0.000 0.800 59 E CB -0.489 29.189 29.700 -0.037 0.000 0.746 59 E HN 0.357 nan 8.360 nan 0.000 0.452 60 V N 0.407 120.262 119.914 -0.097 0.000 2.295 60 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 60 V C 2.663 178.736 176.094 -0.036 0.000 1.049 60 V CA 1.908 64.110 62.300 -0.163 0.000 1.024 60 V CB -0.591 31.103 31.823 -0.214 0.000 0.648 60 V HN 0.411 nan 8.190 nan 0.000 0.447 61 V N -0.055 119.877 119.914 0.029 0.000 2.332 61 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 61 V C 2.373 178.510 176.094 0.072 0.000 1.055 61 V CA 2.156 64.519 62.300 0.103 0.000 1.038 61 V CB -0.676 31.267 31.823 0.200 0.000 0.651 61 V HN 0.623 nan 8.190 nan 0.000 0.450 62 E N 0.403 120.630 120.200 0.045 0.000 2.274 62 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 62 E C 2.258 178.870 176.600 0.020 0.000 0.996 62 E CA 1.182 57.601 56.400 0.031 0.000 0.840 62 E CB -0.133 29.580 29.700 0.023 0.000 0.772 62 E HN 0.766 nan 8.360 nan 0.000 0.491 63 S N -0.584 115.134 115.700 0.031 0.000 2.481 63 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 63 S C 1.861 176.474 174.600 0.021 0.000 0.996 63 S CA 0.584 58.812 58.200 0.048 0.000 0.942 63 S CB 0.000 63.276 63.200 0.127 0.000 0.768 63 S HN 0.279 nan 8.310 nan 0.000 0.520 64 C N 0.002 119.299 119.300 -0.004 0.000 3.294 64 C HA 0.455 4.915 4.460 -0.000 0.000 0.441 64 C C 1.086 175.975 174.990 -0.168 0.000 1.364 64 C CA -0.980 57.992 59.018 -0.075 0.000 2.059 64 C CB -0.897 26.801 27.740 -0.071 0.000 2.925 64 C HN 0.525 nan 8.230 nan 0.000 0.633 65 R N 1.372 121.805 120.500 -0.112 0.000 2.522 65 R HA 0.381 4.720 4.340 -0.000 0.000 0.284 65 R C 1.324 177.482 176.300 -0.237 0.000 1.032 65 R CA 1.502 57.503 56.100 -0.164 0.000 1.049 65 R CB -0.072 30.253 30.300 0.042 0.000 0.956 65 R HN 0.649 nan 8.270 nan 0.000 0.422 66 G N 3.091 111.590 108.800 -0.503 0.000 2.176 66 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 66 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 66 G C 0.545 175.280 174.900 -0.275 0.000 0.979 66 G CA 0.687 45.588 45.100 -0.331 0.000 0.641 66 G HN 0.644 nan 8.290 nan 0.000 0.530 67 K N -0.378 119.795 120.400 -0.378 0.000 2.344 67 K HA 0.157 4.477 4.320 -0.000 0.000 0.229 67 K C 1.621 178.144 176.600 -0.129 0.000 1.112 67 K CA 0.633 56.830 56.287 -0.151 0.000 0.850 67 K CB -0.056 32.380 32.500 -0.107 0.000 1.311 67 K HN 0.305 nan 8.250 nan 0.000 0.448 68 N N 0.676 119.243 118.700 -0.222 0.000 2.194 68 N HA 0.075 4.815 4.740 -0.000 0.000 0.231 68 N C -0.720 174.659 175.510 -0.218 0.000 1.247 68 N CA -0.156 52.840 53.050 -0.091 0.000 0.884 68 N CB 0.507 38.965 38.487 -0.048 0.000 1.146 68 N HN 0.039 nan 8.380 nan 0.000 0.516 69 L N 0.633 121.508 121.223 -0.580 0.000 2.381 69 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 69 L C -1.858 174.453 176.870 -0.933 0.000 0.988 69 L CA -0.589 53.917 54.840 -0.557 0.000 0.824 69 L CB 1.109 42.938 42.059 -0.383 0.000 1.263 69 L HN -0.052 nan 8.230 nan 0.000 0.410 70 F N 4.300 124.017 119.950 -0.388 0.000 2.588 70 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 70 F C -0.917 174.543 175.800 -0.565 0.000 1.082 70 F CA -0.458 57.368 58.000 -0.290 0.000 0.929 70 F CB 1.949 40.866 39.000 -0.138 0.000 1.254 70 F HN 0.170 nan 8.300 nan 0.000 0.455 71 F N 1.196 121.222 119.950 0.127 0.000 2.507 71 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 71 F C 0.078 175.933 175.800 0.092 0.000 1.116 71 F CA -0.665 57.362 58.000 0.046 0.000 0.930 71 F CB 2.149 41.166 39.000 0.028 0.000 1.146 71 F HN 0.393 nan 8.300 nan 0.000 0.447 72 S N 0.069 115.893 115.700 0.207 0.000 2.570 72 S HA 0.445 4.915 4.470 -0.000 0.000 0.270 72 S C 0.270 174.937 174.600 0.112 0.000 1.149 72 S CA -0.163 58.121 58.200 0.140 0.000 0.837 72 S CB 1.438 64.687 63.200 0.081 0.000 1.124 72 S HN 0.736 nan 8.310 nan 0.000 0.465 73 T N -0.014 114.595 114.554 0.092 0.000 3.086 73 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 73 T C 0.570 175.302 174.700 0.053 0.000 1.074 73 T CA 0.029 62.174 62.100 0.075 0.000 0.988 73 T CB -0.434 68.476 68.868 0.070 0.000 0.988 73 T HN 0.409 nan 8.240 nan 0.000 0.530 74 N N 1.588 120.313 118.700 0.042 0.000 2.895 74 N HA 0.243 4.983 4.740 -0.000 0.000 0.277 74 N C 0.758 176.280 175.510 0.020 0.000 1.185 74 N CA -0.441 52.624 53.050 0.024 0.000 1.106 74 N CB -0.652 37.841 38.487 0.010 0.000 1.422 74 N HN 0.425 nan 8.380 nan 0.000 0.521 75 I N 0.520 121.107 120.570 0.029 0.000 2.226 75 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 75 I C 1.443 177.570 176.117 0.016 0.000 1.100 75 I CA 0.930 62.247 61.300 0.029 0.000 1.374 75 I CB 0.059 38.084 38.000 0.041 0.000 1.057 75 I HN 0.280 nan 8.210 nan 0.000 0.413 76 D N 0.873 121.281 120.400 0.013 0.000 2.092 76 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 76 D C 1.810 178.106 176.300 -0.007 0.000 0.994 76 D CA 1.431 55.434 54.000 0.005 0.000 0.828 76 D CB -0.456 40.348 40.800 0.006 0.000 0.963 76 D HN 0.277 nan 8.370 nan 0.000 0.450 77 D N 0.206 120.599 120.400 -0.011 0.000 2.144 77 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 77 D C 1.994 178.274 176.300 -0.032 0.000 0.978 77 D CA 1.127 55.112 54.000 -0.024 0.000 0.833 77 D CB -0.311 40.471 40.800 -0.031 0.000 0.961 77 D HN 0.134 nan 8.370 nan 0.000 0.470 78 A N 0.697 123.500 122.820 -0.027 0.000 1.877 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 78 A C 2.353 179.922 177.584 -0.024 0.000 1.186 78 A CA 1.009 53.028 52.037 -0.031 0.000 0.620 78 A CB -0.770 18.220 19.000 -0.018 0.000 0.822 78 A HN 0.197 nan 8.150 nan 0.000 0.443 79 I N -0.481 120.080 120.570 -0.015 0.000 2.127 79 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 79 I C 2.530 178.628 176.117 -0.032 0.000 1.075 79 I CA 1.911 63.200 61.300 -0.020 0.000 1.334 79 I CB -0.359 37.634 38.000 -0.011 0.000 1.040 79 I HN 0.301 nan 8.210 nan 0.000 0.405 80 K N 0.609 120.992 120.400 -0.030 0.000 2.044 80 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 80 K C 1.862 178.445 176.600 -0.028 0.000 1.049 80 K CA 1.786 58.054 56.287 -0.031 0.000 0.927 80 K CB -0.190 32.294 32.500 -0.027 0.000 0.713 80 K HN 0.423 nan 8.250 nan 0.000 0.443 81 E N 0.111 120.294 120.200 -0.029 0.000 2.481 81 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 81 E C 0.016 176.606 176.600 -0.017 0.000 1.047 81 E CA -0.235 56.149 56.400 -0.026 0.000 0.867 81 E CB 0.362 30.036 29.700 -0.043 0.000 0.858 81 E HN 0.228 nan 8.360 nan 0.000 0.513 82 A N 1.448 124.255 122.820 -0.020 0.000 2.354 82 A HA 0.066 4.386 4.320 -0.000 0.000 0.269 82 A C 0.415 178.006 177.584 0.011 0.000 1.109 82 A CA -0.462 51.566 52.037 -0.015 0.000 0.800 82 A CB 0.498 19.479 19.000 -0.032 0.000 1.045 82 A HN -0.056 nan 8.150 nan 0.000 0.489 83 D N 0.333 120.764 120.400 0.051 0.000 2.162 83 D HA 0.034 4.674 4.640 -0.000 0.000 0.203 83 D C 0.096 176.433 176.300 0.061 0.000 0.967 83 D CA 1.206 55.303 54.000 0.162 0.000 0.840 83 D CB 0.080 41.031 40.800 0.252 0.000 0.972 83 D HN 0.364 nan 8.370 nan 0.000 0.482 84 L N 0.788 121.992 121.223 -0.032 0.000 2.381 84 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 84 L C -1.381 175.370 176.870 -0.199 0.000 0.988 84 L CA -0.667 54.080 54.840 -0.155 0.000 0.824 84 L CB 2.350 44.276 42.059 -0.222 0.000 1.263 84 L HN -0.348 nan 8.230 nan 0.000 0.410 85 V N 5.519 125.310 119.914 -0.206 0.000 2.378 85 V HA 0.432 4.552 4.120 -0.000 0.000 0.288 85 V C -0.402 175.608 176.094 -0.140 0.000 1.016 85 V CA -0.375 61.853 62.300 -0.121 0.000 0.840 85 V CB 1.097 32.896 31.823 -0.040 0.000 0.994 85 V HN 0.515 nan 8.190 nan 0.000 0.431 86 F N 4.619 124.584 119.950 0.026 0.000 2.396 86 F HA 0.515 5.042 4.527 -0.000 0.000 0.343 86 F C 0.480 176.303 175.800 0.039 0.000 1.104 86 F CA -0.569 57.452 58.000 0.035 0.000 1.161 86 F CB 1.034 40.052 39.000 0.029 0.000 1.146 86 F HN 0.279 nan 8.300 nan 0.000 0.522 87 I N 2.790 123.515 120.570 0.260 0.000 2.307 87 I HA 0.208 4.377 4.170 -0.000 0.000 0.289 87 I C -0.024 176.180 176.117 0.146 0.000 1.021 87 I CA 0.128 61.529 61.300 0.169 0.000 1.224 87 I CB 0.730 38.807 38.000 0.128 0.000 1.376 87 I HN 0.501 nan 8.210 nan 0.000 0.470 88 S N 4.989 120.753 115.700 0.107 0.000 2.794 88 S HA 0.168 4.638 4.470 -0.000 0.000 0.244 88 S C -0.011 174.619 174.600 0.050 0.000 1.045 88 S CA -0.557 57.676 58.200 0.056 0.000 1.114 88 S CB 0.331 63.537 63.200 0.010 0.000 1.085 88 S HN 0.461 nan 8.310 nan 0.000 0.488 89 V N 0.555 120.506 119.914 0.062 0.000 3.036 89 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 89 V C 0.154 176.263 176.094 0.025 0.000 1.070 89 V CA -1.242 61.082 62.300 0.040 0.000 1.056 89 V CB 0.512 32.385 31.823 0.082 0.000 1.084 89 V HN 0.530 nan 8.190 nan 0.000 0.471 90 N N 1.367 120.039 118.700 -0.048 0.000 2.479 90 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 90 N C 0.057 175.612 175.510 0.075 0.000 1.232 90 N CA 0.333 53.365 53.050 -0.031 0.000 0.920 90 N CB 0.767 39.184 38.487 -0.116 0.000 1.105 90 N HN 1.055 nan 8.380 nan 0.000 0.444 91 T N -2.987 111.612 114.554 0.074 0.000 3.410 91 T HA 0.327 4.677 4.350 -0.000 0.000 0.328 91 T C -2.724 172.018 174.700 0.069 0.000 1.567 91 T CA -1.424 60.737 62.100 0.101 0.000 1.626 91 T CB 0.722 69.628 68.868 0.063 0.000 0.939 91 T HN 0.387 nan 8.240 nan 0.000 0.656 92 P HA 0.254 nan 4.420 nan 0.000 0.274 92 P C 0.034 177.349 177.300 0.025 0.000 1.237 92 P CA -0.085 63.051 63.100 0.061 0.000 0.793 92 P CB 0.512 32.272 31.700 0.099 0.000 0.977 93 T N 1.946 116.501 114.554 0.001 0.000 2.934 93 T HA 0.023 4.373 4.350 -0.000 0.000 0.306 93 T C 0.586 175.239 174.700 -0.078 0.000 1.042 93 T CA 0.037 62.109 62.100 -0.046 0.000 1.145 93 T CB -0.178 68.672 68.868 -0.030 0.000 0.982 93 T HN 0.242 nan 8.240 nan 0.000 0.544 94 K N 2.494 122.780 120.400 -0.189 0.000 2.472 94 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 94 K C 1.337 177.786 176.600 -0.252 0.000 1.028 94 K CA 0.084 56.155 56.287 -0.360 0.000 1.045 94 K CB 0.279 32.440 32.500 -0.565 0.000 0.902 94 K HN 0.745 nan 8.250 nan 0.000 0.478 95 T N 0.174 114.645 114.554 -0.139 0.000 3.186 95 T HA 0.140 4.489 4.350 -0.000 0.000 0.257 95 T C -0.383 174.400 174.700 0.138 0.000 1.029 95 T CA -0.399 61.728 62.100 0.045 0.000 0.916 95 T CB -0.587 68.369 68.868 0.148 0.000 1.041 95 T HN 0.588 nan 8.240 nan 0.000 0.562 96 Y N -2.937 117.356 120.300 -0.012 0.000 2.641 96 Y HA 0.620 5.170 4.550 -0.000 0.000 0.333 96 Y C 0.462 176.352 175.900 -0.017 0.000 1.174 96 Y CA -1.157 56.937 58.100 -0.010 0.000 1.057 96 Y CB 0.684 39.139 38.460 -0.009 0.000 1.322 96 Y HN 0.388 nan 8.280 nan 0.000 0.457 97 G N 1.637 110.525 108.800 0.147 0.000 2.569 97 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.259 97 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.259 97 G C -0.289 174.604 174.900 -0.011 0.000 1.263 97 G CA -0.173 44.982 45.100 0.092 0.000 0.928 97 G HN 1.141 nan 8.290 nan 0.000 0.572 98 M N 1.895 121.488 119.600 -0.011 0.000 2.269 98 M HA 0.366 4.846 4.480 -0.000 0.000 0.350 98 M C 1.590 177.836 176.300 -0.090 0.000 1.429 98 M CA 2.010 57.305 55.300 -0.007 0.000 1.063 98 M CB -0.447 32.169 32.600 0.026 0.000 1.841 98 M HN 2.637 nan 8.290 nan 0.000 0.455 99 G N 3.768 112.535 108.800 -0.054 0.000 2.153 99 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 99 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 99 G C 0.132 174.893 174.900 -0.232 0.000 0.994 99 G CA 0.598 45.574 45.100 -0.206 0.000 0.698 99 G HN 0.818 nan 8.290 nan 0.000 0.521 100 K N 0.308 120.618 120.400 -0.151 0.000 2.511 100 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 100 K C 1.657 178.205 176.600 -0.086 0.000 1.025 100 K CA 1.345 57.554 56.287 -0.130 0.000 1.112 100 K CB -0.518 31.952 32.500 -0.050 0.000 0.859 100 K HN 1.609 nan 8.250 nan 0.000 0.485 101 G N 3.613 112.360 108.800 -0.088 0.000 2.168 101 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 101 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 101 G C 0.603 175.477 174.900 -0.042 0.000 0.977 101 G CA 0.724 45.799 45.100 -0.040 0.000 0.659 101 G HN 0.780 nan 8.290 nan 0.000 0.533 102 R N -0.772 119.662 120.500 -0.110 0.000 3.372 102 R HA 0.530 4.869 4.340 -0.000 0.000 0.150 102 R C 1.320 177.473 176.300 -0.245 0.000 0.739 102 R CA 0.327 56.367 56.100 -0.101 0.000 1.041 102 R CB -0.053 30.237 30.300 -0.017 0.000 1.530 102 R HN 0.619 nan 8.270 nan 0.000 0.534 103 A N 1.675 124.170 122.820 -0.542 0.000 2.351 103 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 103 A C -0.019 177.366 177.584 -0.332 0.000 1.087 103 A CA -0.158 51.452 52.037 -0.712 0.000 0.798 103 A CB 0.440 18.778 19.000 -1.102 0.000 1.033 103 A HN 0.390 nan 8.150 nan 0.000 0.488 104 A N 1.300 123.995 122.820 -0.208 0.000 2.425 104 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 104 A C 0.001 177.515 177.584 -0.116 0.000 1.084 104 A CA -0.174 51.800 52.037 -0.105 0.000 0.781 104 A CB 0.053 19.031 19.000 -0.036 0.000 1.019 104 A HN 0.786 nan 8.150 nan 0.000 0.490 105 D N 2.088 122.446 120.400 -0.070 0.000 2.313 105 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 105 D C 0.280 176.585 176.300 0.008 0.000 1.142 105 D CA -0.062 53.904 54.000 -0.057 0.000 0.847 105 D CB 0.718 41.508 40.800 -0.017 0.000 1.082 105 D HN 0.409 nan 8.370 nan 0.000 0.480 106 L N 4.201 125.413 121.223 -0.018 0.000 2.700 106 L HA 0.112 4.452 4.340 -0.000 0.000 0.234 106 L C 2.223 179.073 176.870 -0.033 0.000 1.156 106 L CA -0.211 54.631 54.840 0.003 0.000 0.946 106 L CB -0.002 42.057 42.059 -0.001 0.000 1.216 106 L HN 0.376 nan 8.230 nan 0.000 0.493 107 K N -0.170 120.153 120.400 -0.128 0.000 2.147 107 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 107 K C 1.484 177.940 176.600 -0.241 0.000 1.049 107 K CA 1.552 57.704 56.287 -0.224 0.000 0.936 107 K CB -0.368 31.934 32.500 -0.329 0.000 0.722 107 K HN 0.179 nan 8.250 nan 0.000 0.446 108 Y N 1.530 121.858 120.300 0.047 0.000 2.286 108 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 108 Y C 2.374 178.298 175.900 0.041 0.000 1.124 108 Y CA 0.321 58.449 58.100 0.046 0.000 1.178 108 Y CB -0.205 38.286 38.460 0.051 0.000 1.010 108 Y HN -0.057 nan 8.280 nan 0.000 0.536 109 I N 0.542 121.210 120.570 0.163 0.000 2.127 109 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 109 I C 2.427 178.578 176.117 0.056 0.000 1.075 109 I CA 1.927 63.285 61.300 0.097 0.000 1.334 109 I CB -1.205 36.832 38.000 0.063 0.000 1.040 109 I HN 0.319 nan 8.210 nan 0.000 0.405 110 E N 1.219 121.434 120.200 0.025 0.000 2.077 110 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 110 E C 2.246 178.864 176.600 0.029 0.000 0.989 110 E CA 1.571 57.975 56.400 0.006 0.000 0.800 110 E CB -0.063 29.630 29.700 -0.012 0.000 0.746 110 E HN 0.403 nan 8.360 nan 0.000 0.452 111 A N 0.327 123.170 122.820 0.039 0.000 1.940 111 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 111 A C 2.479 180.112 177.584 0.082 0.000 1.176 111 A CA 1.524 53.597 52.037 0.059 0.000 0.631 111 A CB -1.007 18.038 19.000 0.075 0.000 0.814 111 A HN 0.561 nan 8.150 nan 0.000 0.446 112 C N -1.240 118.119 119.300 0.098 0.000 2.462 112 C HA 0.075 4.535 4.460 -0.000 0.000 0.278 112 C C 3.342 178.405 174.990 0.121 0.000 1.253 112 C CA 0.752 59.835 59.018 0.107 0.000 1.713 112 C CB -1.365 26.442 27.740 0.112 0.000 2.049 112 C HN 0.723 nan 8.230 nan 0.000 0.477 113 A N 0.822 123.705 122.820 0.104 0.000 1.917 113 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 113 A C 2.259 179.978 177.584 0.224 0.000 1.182 113 A CA 1.645 53.765 52.037 0.139 0.000 0.633 113 A CB -0.490 18.480 19.000 -0.050 0.000 0.819 113 A HN 0.613 nan 8.150 nan 0.000 0.448 114 R N -0.968 119.608 120.500 0.127 0.000 2.075 114 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 114 R C 2.360 178.722 176.300 0.103 0.000 1.126 114 R CA 1.533 57.701 56.100 0.113 0.000 0.963 114 R CB -0.533 29.807 30.300 0.068 0.000 0.858 114 R HN 0.629 nan 8.270 nan 0.000 0.435 115 R N 0.792 121.347 120.500 0.092 0.000 2.092 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 115 R C 2.341 178.677 176.300 0.061 0.000 1.119 115 R CA 0.913 57.055 56.100 0.069 0.000 0.970 115 R CB -0.182 30.158 30.300 0.067 0.000 0.864 115 R HN 0.125 nan 8.270 nan 0.000 0.440 116 I N -0.447 120.178 120.570 0.091 0.000 2.179 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 116 I C 2.321 178.418 176.117 -0.034 0.000 1.088 116 I CA 1.185 62.513 61.300 0.047 0.000 1.357 116 I CB -0.316 37.755 38.000 0.119 0.000 1.051 116 I HN 0.109 nan 8.210 nan 0.000 0.409 117 V N 0.418 120.339 119.914 0.012 0.000 2.358 117 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 117 V C 2.347 178.418 176.094 -0.039 0.000 1.047 117 V CA 1.918 64.174 62.300 -0.074 0.000 1.035 117 V CB -0.314 31.538 31.823 0.049 0.000 0.658 117 V HN 0.473 nan 8.190 nan 0.000 0.452 118 Q N 0.018 119.822 119.800 0.005 0.000 2.181 118 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 118 Q C 1.396 177.388 176.000 -0.013 0.000 0.980 118 Q CA 1.823 57.628 55.803 0.003 0.000 0.862 118 Q CB -0.121 28.628 28.738 0.019 0.000 0.905 118 Q HN 0.629 nan 8.270 nan 0.000 0.429 119 N N -0.529 118.158 118.700 -0.021 0.000 2.204 119 N HA 0.133 4.873 4.740 -0.000 0.000 0.219 119 N C -0.817 174.665 175.510 -0.047 0.000 1.151 119 N CA 0.098 53.133 53.050 -0.025 0.000 0.867 119 N CB 1.235 39.715 38.487 -0.012 0.000 1.043 119 N HN -0.069 nan 8.380 nan 0.000 0.516 120 S N 0.639 116.294 115.700 -0.076 0.000 2.509 120 S HA 0.463 4.933 4.470 -0.000 0.000 0.297 120 S C -0.228 174.318 174.600 -0.091 0.000 1.118 120 S CA -0.682 57.456 58.200 -0.104 0.000 1.074 120 S CB 1.823 64.914 63.200 -0.180 0.000 1.038 120 S HN 0.147 nan 8.310 nan 0.000 0.498 121 N N 0.424 119.080 118.700 -0.074 0.000 2.455 121 N HA 0.680 5.420 4.740 -0.000 0.000 0.278 121 N C 0.266 175.747 175.510 -0.049 0.000 1.291 121 N CA 0.096 53.112 53.050 -0.058 0.000 0.780 121 N CB 2.042 40.508 38.487 -0.034 0.000 1.520 121 N HN 0.870 nan 8.380 nan 0.000 0.486 122 G N 0.376 109.157 108.800 -0.031 0.000 2.598 122 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 122 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 122 G C -0.909 173.994 174.900 0.006 0.000 1.302 122 G CA -0.234 44.869 45.100 0.005 0.000 0.903 122 G HN 0.567 nan 8.290 nan 0.000 0.575 123 Y N 2.358 122.596 120.300 -0.104 0.000 2.316 123 Y HA 0.642 5.192 4.550 -0.000 0.000 0.331 123 Y C 0.632 176.438 175.900 -0.157 0.000 1.083 123 Y CA 0.187 58.187 58.100 -0.166 0.000 1.206 123 Y CB 0.697 39.006 38.460 -0.251 0.000 1.195 123 Y HN 0.579 nan 8.280 nan 0.000 0.497 124 K N 6.723 126.707 120.400 -0.693 0.000 2.532 124 K HA 0.490 4.810 4.320 -0.000 0.000 0.265 124 K C -1.651 174.512 176.600 -0.727 0.000 0.948 124 K CA -0.861 55.094 56.287 -0.554 0.000 0.842 124 K CB 2.426 34.747 32.500 -0.299 0.000 1.392 124 K HN 0.581 nan 8.250 nan 0.000 0.436 125 I N 2.275 122.564 120.570 -0.469 0.000 2.321 125 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 125 I C -0.522 175.481 176.117 -0.190 0.000 0.998 125 I CA -1.079 60.036 61.300 -0.309 0.000 1.227 125 I CB 1.535 39.430 38.000 -0.175 0.000 1.368 125 I HN 0.133 nan 8.210 nan 0.000 0.466 126 V N 5.412 125.267 119.914 -0.098 0.000 2.370 126 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 126 V C 0.077 176.175 176.094 0.007 0.000 1.023 126 V CA -0.314 61.983 62.300 -0.005 0.000 0.857 126 V CB 1.515 33.447 31.823 0.182 0.000 0.985 126 V HN 0.719 nan 8.190 nan 0.000 0.443 127 T N 4.249 118.789 114.554 -0.024 0.000 2.791 127 T HA 0.298 4.648 4.350 -0.000 0.000 0.288 127 T C -0.217 174.579 174.700 0.160 0.000 0.999 127 T CA -0.369 61.756 62.100 0.042 0.000 0.952 127 T CB 1.144 69.991 68.868 -0.036 0.000 0.938 127 T HN 0.766 nan 8.240 nan 0.000 0.444 128 E N 2.761 123.036 120.200 0.125 0.000 2.070 128 E HA 0.169 4.519 4.350 -0.000 0.000 0.282 128 E C 0.935 177.610 176.600 0.125 0.000 1.104 128 E CA -0.151 56.319 56.400 0.115 0.000 0.876 128 E CB 0.456 30.194 29.700 0.063 0.000 1.055 128 E HN 0.554 nan 8.360 nan 0.000 0.401 129 K N 2.275 122.763 120.400 0.147 0.000 2.276 129 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 129 K C 0.118 176.718 176.600 -0.001 0.000 1.052 129 K CA 0.010 56.338 56.287 0.068 0.000 0.984 129 K CB 0.424 32.947 32.500 0.037 0.000 0.836 129 K HN 0.350 nan 8.250 nan 0.000 0.490 130 S N 1.655 117.371 115.700 0.027 0.000 2.561 130 S HA -0.048 4.422 4.470 -0.000 0.000 0.294 130 S C -0.221 174.377 174.600 -0.004 0.000 1.294 130 S CA 0.181 58.390 58.200 0.015 0.000 1.055 130 S CB 0.856 64.083 63.200 0.044 0.000 0.819 130 S HN 0.233 nan 8.310 nan 0.000 0.503 131 T N 3.552 118.097 114.554 -0.015 0.000 2.761 131 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 131 T C 0.229 174.932 174.700 0.005 0.000 0.934 131 T CA -0.527 61.561 62.100 -0.021 0.000 1.091 131 T CB -0.072 68.780 68.868 -0.027 0.000 0.896 131 T HN 0.536 nan 8.240 nan 0.000 0.515 132 V N 2.100 122.020 119.914 0.010 0.000 3.102 132 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 132 V C -2.894 173.218 176.094 0.029 0.000 1.135 132 V CA -3.267 59.047 62.300 0.023 0.000 1.022 132 V CB 1.446 33.285 31.823 0.027 0.000 1.056 132 V HN 0.439 nan 8.190 nan 0.000 0.436 133 P HA 0.191 nan 4.420 nan 0.000 0.269 133 P C -0.195 177.140 177.300 0.058 0.000 1.215 133 P CA -0.083 63.048 63.100 0.052 0.000 0.780 133 P CB 0.362 32.101 31.700 0.065 0.000 0.898 134 V N 5.254 125.208 119.914 0.067 0.000 2.617 134 V HA -0.056 4.064 4.120 -0.000 0.000 0.304 134 V C 1.409 177.553 176.094 0.083 0.000 1.040 134 V CA 0.588 62.943 62.300 0.092 0.000 1.149 134 V CB -0.671 31.210 31.823 0.097 0.000 0.914 134 V HN 0.667 nan 8.190 nan 0.000 0.487 135 R N 1.508 122.077 120.500 0.115 0.000 3.584 135 R HA -0.209 4.131 4.340 -0.000 0.000 0.488 135 R C 1.328 177.661 176.300 0.055 0.000 0.869 135 R CA 1.073 57.224 56.100 0.085 0.000 1.325 135 R CB -2.305 28.005 30.300 0.017 0.000 2.015 135 R HN 0.928 nan 8.270 nan 0.000 0.489 136 A N 0.800 123.651 122.820 0.051 0.000 1.972 136 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 136 A C 2.314 179.903 177.584 0.007 0.000 1.169 136 A CA 2.070 54.121 52.037 0.024 0.000 0.635 136 A CB -0.362 18.653 19.000 0.025 0.000 0.810 136 A HN 0.520 nan 8.150 nan 0.000 0.446 137 A N -0.385 122.454 122.820 0.032 0.000 1.978 137 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 137 A C 1.969 179.552 177.584 -0.003 0.000 1.170 137 A CA 1.825 53.871 52.037 0.016 0.000 0.636 137 A CB -0.501 18.532 19.000 0.054 0.000 0.810 137 A HN 0.675 nan 8.150 nan 0.000 0.448 138 E N -0.096 120.122 120.200 0.030 0.000 2.110 138 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 138 E C 2.150 178.728 176.600 -0.037 0.000 0.988 138 E CA 1.243 57.651 56.400 0.013 0.000 0.804 138 E CB -0.068 29.645 29.700 0.021 0.000 0.745 138 E HN 0.595 nan 8.360 nan 0.000 0.458 139 S N 0.467 116.138 115.700 -0.047 0.000 2.359 139 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 139 S C 1.929 176.439 174.600 -0.150 0.000 1.035 139 S CA 1.243 59.399 58.200 -0.074 0.000 1.018 139 S CB -0.248 62.919 63.200 -0.055 0.000 0.876 139 S HN 0.291 nan 8.310 nan 0.000 0.448 140 I N 1.080 121.521 120.570 -0.216 0.000 2.179 140 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 140 I C 2.675 178.429 176.117 -0.605 0.000 1.088 140 I CA 1.233 62.249 61.300 -0.472 0.000 1.357 140 I CB -0.285 37.445 38.000 -0.451 0.000 1.051 140 I HN 0.160 nan 8.210 nan 0.000 0.409 141 R N 1.476 121.805 120.500 -0.286 0.000 2.096 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 141 R C 2.314 178.580 176.300 -0.056 0.000 1.139 141 R CA 1.752 57.787 56.100 -0.109 0.000 0.952 141 R CB -0.382 29.912 30.300 -0.010 0.000 0.854 141 R HN 0.224 nan 8.270 nan 0.000 0.436 142 R N -0.375 120.083 120.500 -0.070 0.000 2.081 142 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 142 R C 2.415 178.705 176.300 -0.016 0.000 1.131 142 R CA 1.823 57.907 56.100 -0.027 0.000 0.960 142 R CB -0.459 29.823 30.300 -0.030 0.000 0.856 142 R HN 0.273 nan 8.270 nan 0.000 0.436 143 I N 0.016 120.540 120.570 -0.076 0.000 2.179 143 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 143 I C 2.004 178.202 176.117 0.135 0.000 1.088 143 I CA 1.584 62.871 61.300 -0.021 0.000 1.357 143 I CB -0.268 37.675 38.000 -0.096 0.000 1.051 143 I HN 0.140 nan 8.210 nan 0.000 0.409 144 F N 0.703 120.652 119.950 -0.002 0.000 2.102 144 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 144 F C 2.379 178.176 175.800 -0.006 0.000 1.105 144 F CA 0.552 58.547 58.000 -0.009 0.000 1.239 144 F CB -0.384 38.606 39.000 -0.017 0.000 0.991 144 F HN 0.136 nan 8.300 nan 0.000 0.474 145 D N 0.573 121.085 120.400 0.187 0.000 2.149 145 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 145 D C 2.115 178.460 176.300 0.074 0.000 0.990 145 D CA 1.273 55.335 54.000 0.103 0.000 0.839 145 D CB -0.356 40.486 40.800 0.069 0.000 0.948 145 D HN 0.238 nan 8.370 nan 0.000 0.460 146 A N 0.168 123.032 122.820 0.073 0.000 2.167 146 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 146 A C 1.210 178.825 177.584 0.052 0.000 1.151 146 A CA 0.493 52.560 52.037 0.051 0.000 0.735 146 A CB 0.083 19.107 19.000 0.040 0.000 0.802 146 A HN 0.089 nan 8.150 nan 0.000 0.467 147 N N 0.127 118.870 118.700 0.072 0.000 2.541 147 N HA 0.062 4.802 4.740 -0.000 0.000 0.297 147 N C -0.457 175.073 175.510 0.033 0.000 1.503 147 N CA 0.050 53.134 53.050 0.056 0.000 0.919 147 N CB 0.696 39.228 38.487 0.075 0.000 1.305 147 N HN 0.186 nan 8.380 nan 0.000 0.501 148 T N 1.013 115.584 114.554 0.028 0.000 2.926 148 T HA 0.191 4.540 4.350 -0.000 0.000 0.307 148 T C 0.017 174.714 174.700 -0.005 0.000 1.059 148 T CA 0.443 62.548 62.100 0.007 0.000 1.122 148 T CB 0.641 69.517 68.868 0.014 0.000 0.972 148 T HN 0.153 nan 8.240 nan 0.000 0.545 149 K N 3.957 124.345 120.400 -0.020 0.000 2.395 149 K HA 0.499 4.819 4.320 -0.000 0.000 0.247 149 K C -2.770 173.820 176.600 -0.017 0.000 0.973 149 K CA -2.211 54.065 56.287 -0.018 0.000 0.828 149 K CB 1.285 33.769 32.500 -0.027 0.000 1.272 149 K HN 0.297 nan 8.250 nan 0.000 0.439 150 P HA -0.057 nan 4.420 nan 0.000 0.261 150 P C -0.132 177.160 177.300 -0.014 0.000 1.173 150 P CA 0.786 63.880 63.100 -0.010 0.000 0.760 150 P CB 0.232 31.928 31.700 -0.007 0.000 0.783 151 N N 0.467 119.161 118.700 -0.011 0.000 2.936 151 N HA -0.198 4.542 4.740 -0.000 0.000 0.236 151 N C -0.460 175.041 175.510 -0.016 0.000 0.930 151 N CA 0.701 53.745 53.050 -0.009 0.000 0.966 151 N CB -1.476 37.007 38.487 -0.007 0.000 1.090 151 N HN 0.318 nan 8.380 nan 0.000 0.592 152 L N 1.295 122.499 121.223 -0.033 0.000 2.313 152 L HA 0.519 4.859 4.340 -0.000 0.000 0.282 152 L C -0.173 176.658 176.870 -0.066 0.000 1.092 152 L CA -0.048 54.754 54.840 -0.065 0.000 0.831 152 L CB 0.743 42.749 42.059 -0.089 0.000 1.159 152 L HN 0.271 nan 8.230 nan 0.000 0.442 153 N N 5.552 124.203 118.700 -0.081 0.000 2.648 153 N HA 0.308 5.048 4.740 -0.000 0.000 0.261 153 N C -1.806 173.570 175.510 -0.222 0.000 1.138 153 N CA -0.337 52.671 53.050 -0.071 0.000 0.804 153 N CB 0.454 38.980 38.487 0.065 0.000 1.237 153 N HN 0.609 nan 8.380 nan 0.000 0.532 154 L N 2.234 123.305 121.223 -0.253 0.000 2.264 154 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 154 L C 0.213 176.989 176.870 -0.156 0.000 1.044 154 L CA -0.727 53.909 54.840 -0.339 0.000 0.807 154 L CB 1.285 42.971 42.059 -0.622 0.000 1.192 154 L HN 0.255 nan 8.230 nan 0.000 0.425 155 Q N 3.072 122.736 119.800 -0.226 0.000 2.241 155 Q HA 0.445 4.785 4.340 -0.000 0.000 0.254 155 Q C -0.693 175.308 176.000 0.003 0.000 0.917 155 Q CA -0.555 55.196 55.803 -0.088 0.000 0.919 155 Q CB 2.922 31.578 28.738 -0.136 0.000 1.237 155 Q HN 0.336 nan 8.270 nan 0.000 0.434 156 V N 4.586 124.539 119.914 0.064 0.000 2.370 156 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 156 V C 0.031 176.149 176.094 0.040 0.000 1.023 156 V CA -0.463 61.882 62.300 0.075 0.000 0.857 156 V CB 1.130 32.997 31.823 0.072 0.000 0.985 156 V HN 0.558 nan 8.190 nan 0.000 0.443 157 L N 3.066 124.309 121.223 0.034 0.000 2.319 157 L HA 0.672 5.012 4.340 -0.000 0.000 0.267 157 L C 0.091 176.988 176.870 0.045 0.000 1.011 157 L CA -0.523 54.337 54.840 0.032 0.000 0.818 157 L CB 2.262 44.343 42.059 0.036 0.000 1.316 157 L HN 0.600 nan 8.230 nan 0.000 0.432 158 S N 1.201 116.923 115.700 0.036 0.000 2.451 158 S HA 0.350 4.820 4.470 -0.000 0.000 0.301 158 S C -0.570 174.064 174.600 0.058 0.000 1.116 158 S CA -0.571 57.653 58.200 0.040 0.000 1.093 158 S CB 0.509 63.715 63.200 0.010 0.000 1.017 158 S HN 0.732 nan 8.310 nan 0.000 0.482 159 N N 5.111 123.861 118.700 0.083 0.000 2.726 159 N HA 0.322 5.062 4.740 -0.000 0.000 0.253 159 N C -3.002 172.505 175.510 -0.006 0.000 1.530 159 N CA -1.545 51.563 53.050 0.097 0.000 0.772 159 N CB 0.964 39.614 38.487 0.270 0.000 1.220 159 N HN 0.346 nan 8.380 nan 0.000 0.508 160 P HA 0.044 nan 4.420 nan 0.000 0.270 160 P C -0.662 176.312 177.300 -0.543 0.000 1.223 160 P CA 0.219 63.126 63.100 -0.321 0.000 0.785 160 P CB 0.746 32.206 31.700 -0.401 0.000 0.923 161 E N 0.582 120.437 120.200 -0.574 0.000 2.195 161 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 161 E C -1.087 175.139 176.600 -0.622 0.000 0.923 161 E CA -0.350 55.776 56.400 -0.456 0.000 0.790 161 E CB 0.452 30.034 29.700 -0.197 0.000 1.155 161 E HN 0.248 nan 8.360 nan 0.000 0.402 162 F N 2.418 122.363 119.950 -0.009 0.000 2.746 162 F HA 0.239 4.766 4.527 -0.000 0.000 0.320 162 F C 0.142 175.949 175.800 0.012 0.000 1.097 162 F CA -0.550 57.447 58.000 -0.005 0.000 1.195 162 F CB -0.130 38.852 39.000 -0.031 0.000 1.056 162 F HN 0.356 nan 8.300 nan 0.000 0.562 163 L N 0.598 121.907 121.223 0.143 0.000 2.499 163 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 163 L C 0.048 176.981 176.870 0.105 0.000 1.234 163 L CA -0.680 54.230 54.840 0.116 0.000 0.839 163 L CB -0.170 41.943 42.059 0.091 0.000 1.104 163 L HN 0.023 nan 8.230 nan 0.000 0.500 164 A N 1.880 124.761 122.820 0.102 0.000 2.330 164 A HA 0.534 4.854 4.320 -0.000 0.000 0.327 164 A C -0.147 177.490 177.584 0.089 0.000 1.155 164 A CA -0.727 51.369 52.037 0.098 0.000 0.803 164 A CB 0.276 19.349 19.000 0.120 0.000 1.208 164 A HN 0.849 nan 8.150 nan 0.000 0.477 165 E N 0.391 120.657 120.200 0.110 0.000 2.413 165 E HA 0.336 4.686 4.350 -0.000 0.000 0.263 165 E C 1.234 177.840 176.600 0.010 0.000 1.015 165 E CA 1.205 57.669 56.400 0.108 0.000 0.916 165 E CB 0.428 30.234 29.700 0.178 0.000 0.947 165 E HN 1.314 nan 8.360 nan 0.000 0.440 166 G N 2.259 111.052 108.800 -0.011 0.000 2.299 166 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 166 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 166 G C 0.875 175.749 174.900 -0.044 0.000 1.027 166 G CA 0.576 45.636 45.100 -0.066 0.000 0.619 166 G HN 0.663 nan 8.290 nan 0.000 0.513 167 T N -2.229 112.321 114.554 -0.007 0.000 3.252 167 T HA 0.725 5.075 4.350 -0.000 0.000 0.286 167 T C 1.948 176.664 174.700 0.027 0.000 1.013 167 T CA 1.262 63.367 62.100 0.009 0.000 0.914 167 T CB 0.748 69.633 68.868 0.027 0.000 1.131 167 T HN 1.422 nan 8.240 nan 0.000 0.529 168 A N 2.521 125.359 122.820 0.030 0.000 1.873 168 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 168 A C 2.164 179.772 177.584 0.041 0.000 1.193 168 A CA 1.468 53.536 52.037 0.052 0.000 0.629 168 A CB -0.660 18.382 19.000 0.070 0.000 0.826 168 A HN 0.498 nan 8.150 nan 0.000 0.447 169 I N 0.133 120.709 120.570 0.011 0.000 2.179 169 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 169 I C 3.043 179.169 176.117 0.016 0.000 1.088 169 I CA 2.007 63.304 61.300 -0.006 0.000 1.357 169 I CB -1.705 36.268 38.000 -0.045 0.000 1.051 169 I HN 0.505 nan 8.210 nan 0.000 0.409 170 K N 0.802 121.215 120.400 0.020 0.000 2.009 170 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 170 K C 1.760 178.400 176.600 0.066 0.000 1.049 170 K CA 2.069 58.379 56.287 0.038 0.000 0.929 170 K CB -1.253 31.265 32.500 0.031 0.000 0.714 170 K HN 0.369 nan 8.250 nan 0.000 0.440 171 D N 0.415 120.856 120.400 0.069 0.000 2.149 171 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 171 D C 1.911 178.286 176.300 0.126 0.000 0.990 171 D CA 1.101 55.154 54.000 0.088 0.000 0.839 171 D CB -0.073 40.780 40.800 0.088 0.000 0.948 171 D HN 0.432 nan 8.370 nan 0.000 0.460 172 L N 0.214 121.517 121.223 0.133 0.000 2.131 172 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 172 L C 2.223 179.290 176.870 0.329 0.000 1.087 172 L CA 0.903 55.865 54.840 0.203 0.000 0.767 172 L CB -0.075 42.066 42.059 0.138 0.000 0.917 172 L HN -0.083 nan 8.230 nan 0.000 0.441 173 K N -0.370 120.157 120.400 0.212 0.000 2.296 173 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 173 K C 0.450 177.260 176.600 0.350 0.000 1.048 173 K CA 0.573 57.011 56.287 0.253 0.000 0.966 173 K CB 0.041 32.593 32.500 0.085 0.000 0.754 173 K HN 0.074 nan 8.250 nan 0.000 0.466 174 N N 0.641 119.477 118.700 0.226 0.000 2.687 174 N HA 0.114 4.854 4.740 -0.000 0.000 0.275 174 N C -2.917 172.652 175.510 0.097 0.000 1.789 174 N CA -1.759 51.385 53.050 0.156 0.000 0.806 174 N CB 0.717 39.269 38.487 0.109 0.000 1.256 174 N HN -0.125 nan 8.380 nan 0.000 0.500 175 P HA 0.221 nan 4.420 nan 0.000 0.275 175 P C 0.107 177.396 177.300 -0.019 0.000 1.227 175 P CA -0.070 63.056 63.100 0.043 0.000 0.781 175 P CB 1.480 33.203 31.700 0.039 0.000 0.906 176 D N 1.303 121.673 120.400 -0.049 0.000 2.123 176 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 176 D C 1.129 177.351 176.300 -0.130 0.000 0.992 176 D CA 1.756 55.699 54.000 -0.096 0.000 0.833 176 D CB 0.184 40.903 40.800 -0.135 0.000 0.954 176 D HN 0.490 nan 8.370 nan 0.000 0.455 177 R N -1.038 119.366 120.500 -0.160 0.000 2.733 177 R HA 0.500 4.840 4.340 -0.000 0.000 0.272 177 R C -1.741 174.490 176.300 -0.115 0.000 1.029 177 R CA -0.789 55.215 56.100 -0.160 0.000 0.888 177 R CB 0.784 30.962 30.300 -0.203 0.000 1.251 177 R HN -0.164 nan 8.270 nan 0.000 0.464 178 V N 1.661 121.495 119.914 -0.133 0.000 2.495 178 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 178 V C -0.854 175.199 176.094 -0.069 0.000 1.031 178 V CA -0.932 61.273 62.300 -0.157 0.000 0.871 178 V CB 1.622 33.186 31.823 -0.432 0.000 0.988 178 V HN 0.641 nan 8.190 nan 0.000 0.432 179 L N 6.830 128.082 121.223 0.048 0.000 2.333 179 L HA 0.718 5.058 4.340 -0.000 0.000 0.280 179 L C -0.839 176.047 176.870 0.025 0.000 1.004 179 L CA 0.105 54.987 54.840 0.069 0.000 0.820 179 L CB 1.301 43.496 42.059 0.226 0.000 1.247 179 L HN 0.561 nan 8.230 nan 0.000 0.416 180 I N 4.476 125.052 120.570 0.009 0.000 2.466 180 I HA 0.613 4.783 4.170 -0.000 0.000 0.289 180 I C 0.228 176.337 176.117 -0.014 0.000 1.026 180 I CA -0.609 60.706 61.300 0.024 0.000 1.078 180 I CB 2.104 40.139 38.000 0.057 0.000 1.249 180 I HN 0.745 nan 8.210 nan 0.000 0.429 181 G N 3.402 112.188 108.800 -0.023 0.000 2.416 181 G HA2 0.780 4.740 3.960 -0.000 0.000 0.324 181 G HA3 0.780 4.740 3.960 -0.000 0.000 0.324 181 G C -0.644 174.220 174.900 -0.060 0.000 1.194 181 G CA -0.696 44.356 45.100 -0.080 0.000 0.922 181 G HN 0.862 nan 8.290 nan 0.000 0.467 182 G N 0.895 109.642 108.800 -0.088 0.000 2.677 182 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 182 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 182 G C -1.394 173.465 174.900 -0.069 0.000 1.435 182 G CA -0.820 44.250 45.100 -0.049 0.000 0.826 182 G HN 0.464 nan 8.290 nan 0.000 0.491 183 D N 0.234 120.624 120.400 -0.017 0.000 2.423 183 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 183 D C 1.563 177.863 176.300 -0.000 0.000 1.142 183 D CA 0.636 54.640 54.000 0.007 0.000 0.884 183 D CB 1.022 41.855 40.800 0.055 0.000 1.199 183 D HN 0.694 nan 8.370 nan 0.000 0.438 184 E N 0.688 120.895 120.200 0.010 0.000 2.478 184 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 184 E C 1.054 177.667 176.600 0.021 0.000 1.046 184 E CA 0.724 57.130 56.400 0.010 0.000 0.870 184 E CB -0.883 28.830 29.700 0.023 0.000 0.818 184 E HN 0.583 nan 8.360 nan 0.000 0.527 185 T N -2.390 112.182 114.554 0.031 0.000 2.795 185 T HA 0.202 4.552 4.350 -0.000 0.000 0.314 185 T C -1.511 173.203 174.700 0.023 0.000 1.069 185 T CA -0.581 61.537 62.100 0.030 0.000 1.071 185 T CB 1.215 70.105 68.868 0.037 0.000 0.988 185 T HN -0.069 nan 8.240 nan 0.000 0.543 186 P HA -0.098 nan 4.420 nan 0.000 0.216 186 P C 1.687 178.997 177.300 0.017 0.000 1.153 186 P CA 1.028 64.136 63.100 0.014 0.000 0.858 186 P CB 0.077 31.782 31.700 0.008 0.000 0.789 187 E N -0.670 119.544 120.200 0.025 0.000 2.047 187 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 187 E C 2.318 178.949 176.600 0.052 0.000 0.987 187 E CA 1.583 58.008 56.400 0.040 0.000 0.799 187 E CB -1.141 28.591 29.700 0.053 0.000 0.752 187 E HN 0.237 nan 8.360 nan 0.000 0.449 188 G N 1.657 110.483 108.800 0.043 0.000 2.491 188 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 188 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 188 G C 1.550 176.469 174.900 0.033 0.000 1.180 188 G CA 0.658 45.781 45.100 0.037 0.000 0.774 188 G HN 0.154 nan 8.290 nan 0.000 0.562 189 Q N 0.085 119.900 119.800 0.026 0.000 2.167 189 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 189 Q C 2.731 178.753 176.000 0.035 0.000 0.970 189 Q CA 0.674 56.490 55.803 0.022 0.000 0.855 189 Q CB -0.281 28.465 28.738 0.013 0.000 0.911 189 Q HN 0.502 nan 8.270 nan 0.000 0.438 190 R N 0.105 120.629 120.500 0.039 0.000 2.092 190 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 190 R C 2.190 178.544 176.300 0.091 0.000 1.119 190 R CA 1.080 57.210 56.100 0.051 0.000 0.970 190 R CB -0.264 30.047 30.300 0.018 0.000 0.864 190 R HN 0.192 nan 8.270 nan 0.000 0.440 191 A N 0.711 123.589 122.820 0.097 0.000 1.873 191 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 191 A C 2.351 179.990 177.584 0.092 0.000 1.186 191 A CA 1.261 53.366 52.037 0.113 0.000 0.616 191 A CB -0.564 18.478 19.000 0.070 0.000 0.823 191 A HN 0.098 nan 8.150 nan 0.000 0.442 192 V N -0.004 119.950 119.914 0.066 0.000 2.287 192 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 192 V C 2.785 178.925 176.094 0.076 0.000 1.053 192 V CA 2.482 64.818 62.300 0.061 0.000 1.027 192 V CB -0.755 31.087 31.823 0.033 0.000 0.646 192 V HN 0.710 nan 8.190 nan 0.000 0.447 193 Q N 0.288 120.132 119.800 0.072 0.000 2.119 193 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 193 Q C 2.110 178.167 176.000 0.095 0.000 0.972 193 Q CA 1.960 57.805 55.803 0.070 0.000 0.847 193 Q CB -0.600 28.171 28.738 0.055 0.000 0.903 193 Q HN 0.598 nan 8.270 nan 0.000 0.433 194 A N 0.014 122.915 122.820 0.136 0.000 1.933 194 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 194 A C 1.964 179.624 177.584 0.127 0.000 1.175 194 A CA 1.485 53.630 52.037 0.179 0.000 0.628 194 A CB -0.734 18.477 19.000 0.353 0.000 0.814 194 A HN 0.457 nan 8.150 nan 0.000 0.444 195 L N -0.432 120.859 121.223 0.114 0.000 2.109 195 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 195 L C 2.444 179.392 176.870 0.129 0.000 1.086 195 L CA 1.797 56.692 54.840 0.092 0.000 0.760 195 L CB -0.860 41.275 42.059 0.127 0.000 0.910 195 L HN 0.465 nan 8.230 nan 0.000 0.437 196 C N -0.329 119.059 119.300 0.147 0.000 2.398 196 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 196 C C 3.000 178.047 174.990 0.095 0.000 1.222 196 C CA 0.822 59.926 59.018 0.142 0.000 1.746 196 C CB -1.661 26.127 27.740 0.080 0.000 2.039 196 C HN 0.710 nan 8.230 nan 0.000 0.470 197 A N 0.064 122.927 122.820 0.071 0.000 1.940 197 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 197 A C 2.266 179.933 177.584 0.139 0.000 1.176 197 A CA 2.162 54.232 52.037 0.055 0.000 0.631 197 A CB -0.675 18.354 19.000 0.049 0.000 0.814 197 A HN 0.393 nan 8.150 nan 0.000 0.446 198 V N -1.425 118.560 119.914 0.118 0.000 2.237 198 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 198 V C 2.331 178.490 176.094 0.108 0.000 1.046 198 V CA 2.168 64.544 62.300 0.127 0.000 1.007 198 V CB -1.171 30.583 31.823 -0.116 0.000 0.638 198 V HN 0.698 nan 8.190 nan 0.000 0.445 199 Y N 0.430 120.718 120.300 -0.019 0.000 2.256 199 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 199 Y C 2.543 178.148 175.900 -0.491 0.000 1.155 199 Y CA 1.530 59.324 58.100 -0.510 0.000 1.203 199 Y CB -0.229 37.991 38.460 -0.400 0.000 0.980 199 Y HN 0.343 nan 8.280 nan 0.000 0.530 200 E N -0.891 119.287 120.200 -0.037 0.000 2.472 200 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 200 E C 1.258 177.849 176.600 -0.016 0.000 1.046 200 E CA 0.522 56.886 56.400 -0.060 0.000 0.871 200 E CB -0.157 29.509 29.700 -0.057 0.000 0.806 200 E HN 0.667 nan 8.360 nan 0.000 0.533 201 H N -1.131 117.998 119.070 0.098 0.000 2.456 201 H HA -0.153 4.403 4.556 -0.000 0.000 0.296 201 H C 1.325 176.875 175.328 0.369 0.000 1.079 201 H CA 1.865 58.059 56.048 0.243 0.000 1.322 201 H CB -0.028 29.943 29.762 0.347 0.000 1.388 201 H HN 0.503 nan 8.280 nan 0.000 0.538 202 W N -2.392 119.018 121.300 0.183 0.000 1.857 202 W HA 0.443 5.103 4.660 -0.000 0.000 0.244 202 W C -1.394 175.192 176.519 0.112 0.000 0.859 202 W CA -0.182 57.242 57.345 0.132 0.000 1.112 202 W CB 0.421 29.963 29.460 0.137 0.000 0.967 202 W HN -0.311 nan 8.180 nan 0.000 0.524 203 V N 3.797 123.492 119.914 -0.364 0.000 2.417 203 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 203 V C -1.963 174.042 176.094 -0.149 0.000 1.024 203 V CA -2.134 59.976 62.300 -0.315 0.000 0.861 203 V CB 1.332 32.851 31.823 -0.506 0.000 0.985 203 V HN -0.262 nan 8.190 nan 0.000 0.436 204 P HA 0.111 nan 4.420 nan 0.000 0.266 204 P C 0.548 177.806 177.300 -0.070 0.000 1.195 204 P CA -0.209 62.857 63.100 -0.056 0.000 0.768 204 P CB 0.656 32.333 31.700 -0.038 0.000 0.838 205 R N 3.050 123.517 120.500 -0.055 0.000 2.120 205 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 205 R C 2.011 178.279 176.300 -0.052 0.000 1.123 205 R CA 2.028 58.098 56.100 -0.051 0.000 0.975 205 R CB -1.173 29.104 30.300 -0.037 0.000 0.866 205 R HN 0.529 nan 8.270 nan 0.000 0.446 206 E N -0.135 120.036 120.200 -0.048 0.000 2.265 206 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 206 E C 1.303 177.866 176.600 -0.062 0.000 0.996 206 E CA 1.415 57.786 56.400 -0.049 0.000 0.832 206 E CB -0.587 29.088 29.700 -0.041 0.000 0.756 206 E HN 0.581 nan 8.360 nan 0.000 0.491 207 K N -0.257 120.099 120.400 -0.074 0.000 2.404 207 K HA 0.315 4.635 4.320 -0.000 0.000 0.194 207 K C 0.319 176.854 176.600 -0.109 0.000 1.023 207 K CA 0.040 56.271 56.287 -0.092 0.000 1.094 207 K CB 0.132 32.575 32.500 -0.095 0.000 0.841 207 K HN 0.378 nan 8.250 nan 0.000 0.523 208 I N 2.605 123.117 120.570 -0.097 0.000 2.304 208 I HA 0.165 4.334 4.170 -0.000 0.000 0.291 208 I C -0.371 175.704 176.117 -0.069 0.000 1.018 208 I CA -0.539 60.705 61.300 -0.095 0.000 1.260 208 I CB 0.819 38.773 38.000 -0.076 0.000 1.390 208 I HN -0.116 nan 8.210 nan 0.000 0.475 209 L N 6.441 127.622 121.223 -0.069 0.000 2.307 209 L HA 0.531 4.871 4.340 -0.000 0.000 0.282 209 L C 0.294 177.138 176.870 -0.044 0.000 1.051 209 L CA -0.471 54.335 54.840 -0.058 0.000 0.804 209 L CB 1.697 43.716 42.059 -0.065 0.000 1.197 209 L HN 0.597 nan 8.230 nan 0.000 0.431 210 T N -1.272 113.255 114.554 -0.044 0.000 2.863 210 T HA 0.713 5.063 4.350 -0.000 0.000 0.285 210 T C -0.390 174.269 174.700 -0.068 0.000 1.009 210 T CA -0.610 61.463 62.100 -0.044 0.000 0.989 210 T CB 2.503 71.354 68.868 -0.029 0.000 1.004 210 T HN 0.652 nan 8.240 nan 0.000 0.455 211 T N 1.110 115.607 114.554 -0.095 0.000 2.637 211 T HA 0.500 4.850 4.350 -0.000 0.000 0.303 211 T C -1.299 173.263 174.700 -0.230 0.000 1.288 211 T CA -0.664 61.345 62.100 -0.151 0.000 1.040 211 T CB 0.815 69.592 68.868 -0.152 0.000 1.644 211 T HN 0.979 nan 8.240 nan 0.000 0.480 212 N N 0.069 118.527 118.700 -0.403 0.000 2.463 212 N HA 0.290 5.030 4.740 -0.000 0.000 0.270 212 N C 1.319 176.466 175.510 -0.605 0.000 1.205 212 N CA 0.271 52.928 53.050 -0.655 0.000 0.974 212 N CB 0.304 38.030 38.487 -1.268 0.000 1.197 212 N HN 0.730 nan 8.380 nan 0.000 0.504 213 T N -2.843 111.422 114.554 -0.482 0.000 2.746 213 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 213 T C 1.415 176.067 174.700 -0.081 0.000 1.039 213 T CA 1.458 63.458 62.100 -0.167 0.000 1.142 213 T CB -0.825 68.054 68.868 0.018 0.000 0.866 213 T HN 0.802 nan 8.240 nan 0.000 0.444 214 W N 1.934 123.238 121.300 0.007 0.000 2.388 214 W HA 0.201 4.861 4.660 -0.000 0.000 0.294 214 W C 2.179 178.702 176.519 0.007 0.000 1.212 214 W CA 0.611 57.959 57.345 0.005 0.000 1.271 214 W CB -0.808 28.654 29.460 0.003 0.000 1.126 214 W HN 0.119 nan 8.180 nan 0.000 0.535 215 S N 0.592 116.136 115.700 -0.260 0.000 2.387 215 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 215 S C 2.041 176.602 174.600 -0.065 0.000 1.026 215 S CA 1.483 59.611 58.200 -0.121 0.000 0.972 215 S CB -0.815 62.253 63.200 -0.219 0.000 0.814 215 S HN 0.441 nan 8.310 nan 0.000 0.477 216 S N 1.603 117.245 115.700 -0.097 0.000 2.353 216 S HA -0.200 4.269 4.470 -0.000 0.000 0.222 216 S C 1.794 176.397 174.600 0.006 0.000 1.035 216 S CA 1.551 59.730 58.200 -0.034 0.000 1.025 216 S CB -0.384 62.785 63.200 -0.051 0.000 0.902 216 S HN 0.566 nan 8.310 nan 0.000 0.440 217 E N 0.293 120.503 120.200 0.016 0.000 2.058 217 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 217 E C 2.093 178.715 176.600 0.036 0.000 0.997 217 E CA 1.412 57.831 56.400 0.032 0.000 0.801 217 E CB -0.313 29.425 29.700 0.064 0.000 0.746 217 E HN 0.409 nan 8.360 nan 0.000 0.450 218 L N 0.808 122.062 121.223 0.052 0.000 2.093 218 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 218 L C 2.106 178.989 176.870 0.022 0.000 1.085 218 L CA 1.652 56.517 54.840 0.042 0.000 0.755 218 L CB -0.379 41.722 42.059 0.070 0.000 0.904 218 L HN -0.068 nan 8.230 nan 0.000 0.435 219 S N -0.362 115.354 115.700 0.028 0.000 2.370 219 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 219 S C 1.940 176.589 174.600 0.082 0.000 1.033 219 S CA 1.574 59.792 58.200 0.031 0.000 1.011 219 S CB -0.332 62.892 63.200 0.040 0.000 0.852 219 S HN 0.394 nan 8.310 nan 0.000 0.457 220 K N 1.863 122.328 120.400 0.108 0.000 2.026 220 K HA 0.048 4.368 4.320 -0.000 0.000 0.208 220 K C 1.829 178.464 176.600 0.057 0.000 1.048 220 K CA 1.326 57.687 56.287 0.124 0.000 0.929 220 K CB -0.775 31.706 32.500 -0.032 0.000 0.713 220 K HN 0.333 nan 8.250 nan 0.000 0.439 221 L N 0.052 121.277 121.223 0.003 0.000 2.017 221 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 221 L C 2.529 179.334 176.870 -0.108 0.000 1.073 221 L CA 1.407 56.217 54.840 -0.049 0.000 0.745 221 L CB -0.766 41.257 42.059 -0.060 0.000 0.894 221 L HN 0.287 nan 8.230 nan 0.000 0.432 222 A N 0.084 122.852 122.820 -0.086 0.000 1.902 222 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 222 A C 2.555 180.137 177.584 -0.003 0.000 1.181 222 A CA 1.756 53.743 52.037 -0.083 0.000 0.623 222 A CB -0.725 18.264 19.000 -0.018 0.000 0.818 222 A HN 0.403 nan 8.150 nan 0.000 0.443 223 A N 0.251 123.058 122.820 -0.022 0.000 1.883 223 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 223 A C 1.934 179.509 177.584 -0.016 0.000 1.186 223 A CA 2.000 54.017 52.037 -0.033 0.000 0.624 223 A CB -0.701 18.305 19.000 0.010 0.000 0.822 223 A HN 0.526 nan 8.150 nan 0.000 0.444 224 N N 0.310 119.001 118.700 -0.014 0.000 2.166 224 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 224 N C 1.818 177.097 175.510 -0.384 0.000 1.019 224 N CA 1.540 54.512 53.050 -0.129 0.000 0.856 224 N CB -0.545 37.971 38.487 0.049 0.000 0.993 224 N HN 0.476 nan 8.380 nan 0.000 0.426 225 A N -0.024 122.625 122.820 -0.286 0.000 1.902 225 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 225 A C 2.007 179.508 177.584 -0.138 0.000 1.181 225 A CA 0.984 52.788 52.037 -0.389 0.000 0.623 225 A CB -0.890 17.550 19.000 -0.934 0.000 0.818 225 A HN 0.197 nan 8.150 nan 0.000 0.443 226 F N -0.042 119.808 119.950 -0.168 0.000 2.134 226 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 226 F C 2.128 177.875 175.800 -0.088 0.000 1.097 226 F CA 1.346 59.357 58.000 0.019 0.000 1.264 226 F CB -0.427 38.578 39.000 0.008 0.000 1.001 226 F HN 0.097 nan 8.300 nan 0.000 0.479 227 L N -0.718 120.459 121.223 -0.077 0.000 1.994 227 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 227 L C 2.759 179.484 176.870 -0.242 0.000 1.071 227 L CA 1.283 56.006 54.840 -0.195 0.000 0.745 227 L CB -1.149 40.717 42.059 -0.322 0.000 0.892 227 L HN 0.112 nan 8.230 nan 0.000 0.431 228 A N -0.514 121.814 122.820 -0.819 0.000 1.917 228 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 228 A C 2.260 179.726 177.584 -0.197 0.000 1.182 228 A CA 2.238 53.783 52.037 -0.819 0.000 0.633 228 A CB -0.754 17.611 19.000 -1.059 0.000 0.819 228 A HN 0.541 nan 8.150 nan 0.000 0.448 229 Q N -0.634 119.123 119.800 -0.072 0.000 2.096 229 Q HA -0.225 4.114 4.340 -0.000 0.000 0.204 229 Q C 2.311 178.338 176.000 0.045 0.000 0.982 229 Q CA 1.769 57.587 55.803 0.026 0.000 0.850 229 Q CB -0.118 28.641 28.738 0.035 0.000 0.901 229 Q HN 0.698 nan 8.270 nan 0.000 0.422 230 R N -0.130 120.420 120.500 0.082 0.000 2.091 230 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 230 R C 2.333 178.715 176.300 0.136 0.000 1.136 230 R CA 1.660 57.837 56.100 0.127 0.000 0.959 230 R CB -0.339 30.083 30.300 0.204 0.000 0.856 230 R HN 0.364 nan 8.270 nan 0.000 0.437 231 I N 0.086 120.756 120.570 0.167 0.000 2.179 231 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 231 I C 2.222 178.439 176.117 0.166 0.000 1.088 231 I CA 1.261 62.661 61.300 0.167 0.000 1.357 231 I CB -0.258 37.892 38.000 0.250 0.000 1.051 231 I HN 0.061 nan 8.210 nan 0.000 0.409 232 S N 0.120 115.939 115.700 0.199 0.000 2.402 232 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 232 S C 2.225 176.872 174.600 0.077 0.000 1.021 232 S CA 1.427 59.719 58.200 0.154 0.000 0.974 232 S CB -0.124 63.181 63.200 0.175 0.000 0.800 232 S HN 0.369 nan 8.310 nan 0.000 0.484 233 S N 1.402 117.135 115.700 0.055 0.000 2.355 233 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 233 S C 1.809 176.432 174.600 0.038 0.000 1.031 233 S CA 0.894 59.109 58.200 0.026 0.000 0.993 233 S CB -0.339 62.867 63.200 0.011 0.000 0.859 233 S HN 0.374 nan 8.310 nan 0.000 0.453 234 I N 2.750 123.350 120.570 0.050 0.000 2.394 234 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 234 I C 1.627 177.765 176.117 0.035 0.000 1.136 234 I CA 1.063 62.388 61.300 0.041 0.000 1.425 234 I CB -0.426 37.599 38.000 0.041 0.000 1.079 234 I HN 0.119 nan 8.210 nan 0.000 0.425 235 N N 0.044 118.769 118.700 0.042 0.000 2.188 235 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 235 N C 2.131 177.671 175.510 0.050 0.000 1.018 235 N CA 1.583 54.651 53.050 0.030 0.000 0.858 235 N CB -0.497 38.004 38.487 0.023 0.000 0.989 235 N HN 0.531 nan 8.380 nan 0.000 0.426 236 S N 0.599 116.339 115.700 0.066 0.000 2.382 236 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 236 S C 1.907 176.544 174.600 0.062 0.000 1.027 236 S CA 0.581 58.831 58.200 0.083 0.000 0.991 236 S CB -0.287 62.943 63.200 0.051 0.000 0.823 236 S HN 0.078 nan 8.310 nan 0.000 0.469 237 I N 3.387 123.982 120.570 0.042 0.000 2.315 237 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 237 I C 3.012 179.151 176.117 0.036 0.000 1.117 237 I CA 1.480 62.800 61.300 0.033 0.000 1.404 237 I CB -1.946 36.070 38.000 0.026 0.000 1.071 237 I HN 0.614 nan 8.210 nan 0.000 0.419 238 S N 1.754 117.475 115.700 0.034 0.000 2.383 238 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 238 S C 2.285 176.910 174.600 0.042 0.000 1.030 238 S CA 1.237 59.456 58.200 0.031 0.000 1.002 238 S CB -0.653 62.558 63.200 0.018 0.000 0.829 238 S HN 0.393 nan 8.310 nan 0.000 0.467 239 A N 1.906 124.760 122.820 0.058 0.000 1.883 239 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 239 A C 2.373 179.999 177.584 0.069 0.000 1.186 239 A CA 1.549 53.634 52.037 0.080 0.000 0.624 239 A CB -0.927 18.167 19.000 0.158 0.000 0.822 239 A HN 0.548 nan 8.150 nan 0.000 0.444 240 L N -0.908 120.350 121.223 0.058 0.000 2.093 240 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 240 L C 2.724 179.615 176.870 0.034 0.000 1.085 240 L CA 1.222 56.087 54.840 0.041 0.000 0.755 240 L CB -0.491 41.587 42.059 0.031 0.000 0.904 240 L HN 0.515 nan 8.230 nan 0.000 0.435 241 C N -0.085 119.234 119.300 0.033 0.000 2.413 241 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 241 C C 2.601 177.610 174.990 0.032 0.000 1.236 241 C CA 0.831 59.866 59.018 0.028 0.000 1.735 241 C CB -0.805 26.949 27.740 0.025 0.000 2.031 241 C HN 0.527 nan 8.230 nan 0.000 0.474 242 E N 0.846 121.070 120.200 0.041 0.000 2.118 242 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 242 E C 2.228 178.853 176.600 0.041 0.000 0.992 242 E CA 1.418 57.846 56.400 0.046 0.000 0.804 242 E CB -0.221 29.512 29.700 0.054 0.000 0.741 242 E HN 0.703 nan 8.360 nan 0.000 0.458 243 A N 0.721 123.565 122.820 0.040 0.000 2.067 243 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 243 A C 2.181 179.781 177.584 0.028 0.000 1.156 243 A CA 1.481 53.539 52.037 0.035 0.000 0.683 243 A CB -0.225 18.797 19.000 0.036 0.000 0.808 243 A HN 0.334 nan 8.150 nan 0.000 0.455 244 T N -5.728 108.842 114.554 0.026 0.000 3.010 244 T HA 0.425 4.774 4.350 -0.000 0.000 0.257 244 T C 1.302 176.013 174.700 0.019 0.000 1.020 244 T CA 1.035 63.148 62.100 0.020 0.000 0.938 244 T CB 0.317 69.196 68.868 0.018 0.000 1.049 244 T HN 1.570 nan 8.240 nan 0.000 0.522 245 G N 1.517 110.330 108.800 0.021 0.000 2.153 245 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.252 245 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.252 245 G C 0.326 175.235 174.900 0.014 0.000 0.994 245 G CA 0.033 45.145 45.100 0.019 0.000 0.698 245 G HN 1.146 nan 8.290 nan 0.000 0.521 246 A N -0.727 122.101 122.820 0.014 0.000 2.246 246 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 246 A C 0.159 177.749 177.584 0.009 0.000 1.103 246 A CA 0.193 52.236 52.037 0.010 0.000 0.844 246 A CB 0.727 19.734 19.000 0.011 0.000 1.136 246 A HN 0.381 nan 8.150 nan 0.000 0.500 247 D N 0.201 120.604 120.400 0.003 0.000 2.502 247 D HA 0.242 4.882 4.640 -0.000 0.000 0.249 247 D C 0.624 176.924 176.300 0.001 0.000 1.092 247 D CA -0.411 53.588 54.000 -0.002 0.000 0.839 247 D CB 2.049 42.839 40.800 -0.016 0.000 1.264 247 D HN 0.155 nan 8.370 nan 0.000 0.511 248 V N 4.464 124.381 119.914 0.005 0.000 2.626 248 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 248 V C 1.837 177.933 176.094 0.004 0.000 1.067 248 V CA 1.639 63.944 62.300 0.008 0.000 1.081 248 V CB -0.128 31.702 31.823 0.012 0.000 0.686 248 V HN 0.509 nan 8.190 nan 0.000 0.468 249 E N -0.089 120.108 120.200 -0.004 0.000 2.107 249 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 249 E C 2.129 178.727 176.600 -0.003 0.000 0.982 249 E CA 1.358 57.755 56.400 -0.006 0.000 0.809 249 E CB -0.136 29.555 29.700 -0.016 0.000 0.756 249 E HN 0.747 nan 8.360 nan 0.000 0.459 250 E N 0.524 120.720 120.200 -0.006 0.000 2.047 250 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 250 E C 2.266 178.868 176.600 0.004 0.000 0.987 250 E CA 0.915 57.313 56.400 -0.002 0.000 0.799 250 E CB 0.031 29.728 29.700 -0.005 0.000 0.752 250 E HN 0.007 nan 8.360 nan 0.000 0.449 251 V N 1.562 121.479 119.914 0.006 0.000 2.407 251 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 251 V C 2.355 178.457 176.094 0.014 0.000 1.055 251 V CA 1.791 64.097 62.300 0.010 0.000 1.049 251 V CB -0.686 31.144 31.823 0.012 0.000 0.662 251 V HN 0.308 nan 8.190 nan 0.000 0.455 252 A N -0.319 122.509 122.820 0.014 0.000 1.940 252 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 252 A C 2.398 179.994 177.584 0.020 0.000 1.176 252 A CA 2.585 54.634 52.037 0.020 0.000 0.631 252 A CB -0.914 18.097 19.000 0.018 0.000 0.814 252 A HN 0.513 nan 8.150 nan 0.000 0.446 253 T N 0.153 114.716 114.554 0.015 0.000 2.737 253 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 253 T C 2.272 176.981 174.700 0.015 0.000 1.038 253 T CA 1.543 63.652 62.100 0.015 0.000 1.144 253 T CB -0.476 68.398 68.868 0.010 0.000 0.866 253 T HN 0.600 nan 8.240 nan 0.000 0.434 254 A N 1.107 123.935 122.820 0.013 0.000 1.908 254 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 254 A C 2.292 179.886 177.584 0.016 0.000 1.181 254 A CA 1.294 53.339 52.037 0.013 0.000 0.627 254 A CB -0.821 18.185 19.000 0.011 0.000 0.818 254 A HN 0.514 nan 8.150 nan 0.000 0.445 255 I N -0.439 120.142 120.570 0.019 0.000 2.142 255 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 255 I C 2.662 178.795 176.117 0.026 0.000 1.078 255 I CA 1.276 62.590 61.300 0.023 0.000 1.343 255 I CB -0.615 37.401 38.000 0.026 0.000 1.046 255 I HN 0.395 nan 8.210 nan 0.000 0.405 256 G N 0.133 108.950 108.800 0.029 0.000 2.509 256 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 256 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 256 G C 1.666 176.583 174.900 0.027 0.000 1.124 256 G CA 0.214 45.334 45.100 0.033 0.000 0.776 256 G HN 0.258 nan 8.290 nan 0.000 0.547 257 M N 0.422 120.035 119.600 0.022 0.000 2.476 257 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 257 M C 0.542 176.852 176.300 0.017 0.000 1.079 257 M CA 0.249 55.559 55.300 0.018 0.000 1.104 257 M CB 0.114 32.723 32.600 0.015 0.000 1.409 257 M HN -0.001 nan 8.290 nan 0.000 0.467 258 D N 1.384 121.795 120.400 0.018 0.000 2.358 258 D HA -0.015 4.625 4.640 -0.000 0.000 0.258 258 D C 0.657 176.968 176.300 0.019 0.000 1.223 258 D CA 0.450 54.461 54.000 0.018 0.000 0.886 258 D CB 0.840 41.652 40.800 0.019 0.000 1.120 258 D HN 0.323 nan 8.370 nan 0.000 0.482 259 Q N 2.847 122.656 119.800 0.015 0.000 2.437 259 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 259 Q C 1.515 177.524 176.000 0.014 0.000 0.972 259 Q CA 0.676 56.487 55.803 0.013 0.000 0.903 259 Q CB 0.368 29.111 28.738 0.008 0.000 0.967 259 Q HN 0.436 nan 8.270 nan 0.000 0.486 260 R N -0.086 120.424 120.500 0.017 0.000 2.153 260 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 260 R C 1.904 178.222 176.300 0.030 0.000 1.072 260 R CA 0.780 56.892 56.100 0.020 0.000 0.990 260 R CB 0.110 30.421 30.300 0.019 0.000 0.889 260 R HN 0.238 nan 8.270 nan 0.000 0.452 261 I N -0.259 120.331 120.570 0.032 0.000 2.494 261 I HA 0.104 4.274 4.170 -0.000 0.000 0.250 261 I C 0.991 177.135 176.117 0.045 0.000 1.112 261 I CA 0.549 61.875 61.300 0.043 0.000 1.438 261 I CB -0.245 37.779 38.000 0.040 0.000 1.111 261 I HN 0.270 nan 8.210 nan 0.000 0.431 262 G N 2.362 111.183 108.800 0.036 0.000 2.758 262 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.686 262 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.686 262 G C -0.082 174.848 174.900 0.049 0.000 1.389 262 G CA 0.052 45.174 45.100 0.037 0.000 0.845 262 G HN 0.491 nan 8.290 nan 0.000 0.572 263 N N -0.952 117.779 118.700 0.051 0.000 2.187 263 N HA 0.147 4.887 4.740 -0.000 0.000 0.212 263 N C 0.293 175.854 175.510 0.085 0.000 1.152 263 N CA 0.063 53.148 53.050 0.059 0.000 0.872 263 N CB 0.552 39.065 38.487 0.043 0.000 1.025 263 N HN 0.554 nan 8.380 nan 0.000 0.514 264 K N 0.315 120.782 120.400 0.112 0.000 2.098 264 K HA 0.265 4.585 4.320 -0.000 0.000 0.258 264 K C -0.319 176.466 176.600 0.308 0.000 0.973 264 K CA -0.749 55.651 56.287 0.190 0.000 0.898 264 K CB 0.452 33.054 32.500 0.171 0.000 1.057 264 K HN 0.021 nan 8.250 nan 0.000 0.447 265 F N 0.103 120.080 119.950 0.045 0.000 3.074 265 F HA -0.214 4.313 4.527 -0.000 0.000 0.289 265 F C 0.259 176.092 175.800 0.054 0.000 0.863 265 F CA 0.330 58.366 58.000 0.060 0.000 1.121 265 F CB -1.536 37.506 39.000 0.070 0.000 1.169 265 F HN 0.435 nan 8.300 nan 0.000 0.570 266 L N -0.381 120.908 121.223 0.109 0.000 3.141 266 L HA 0.180 4.520 4.340 -0.000 0.000 0.267 266 L C 0.549 177.428 176.870 0.015 0.000 1.281 266 L CA -0.043 54.835 54.840 0.063 0.000 1.037 266 L CB 0.209 42.309 42.059 0.067 0.000 1.407 266 L HN -0.015 nan 8.230 nan 0.000 0.566 267 K N 1.681 122.062 120.400 -0.031 0.000 2.268 267 K HA 0.514 4.833 4.320 -0.000 0.000 0.276 267 K C 0.399 176.970 176.600 -0.048 0.000 1.080 267 K CA -0.304 55.955 56.287 -0.047 0.000 0.910 267 K CB 1.651 34.104 32.500 -0.079 0.000 1.163 267 K HN 0.150 nan 8.250 nan 0.000 0.465 268 A N 2.468 125.272 122.820 -0.027 0.000 2.520 268 A HA 0.295 4.615 4.320 -0.000 0.000 0.235 268 A C 0.239 177.789 177.584 -0.056 0.000 1.065 268 A CA 0.133 52.153 52.037 -0.028 0.000 0.764 268 A CB 0.178 19.169 19.000 -0.015 0.000 1.002 268 A HN 0.777 nan 8.150 nan 0.000 0.502 269 S N -0.110 115.543 115.700 -0.078 0.000 2.643 269 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 269 S C 0.447 174.921 174.600 -0.210 0.000 1.166 269 S CA 0.089 58.209 58.200 -0.133 0.000 0.815 269 S CB 0.811 63.949 63.200 -0.103 0.000 1.139 269 S HN 1.759 nan 8.310 nan 0.000 0.472 270 V N 0.598 120.309 119.914 -0.338 0.000 2.594 270 V HA 0.394 4.514 4.120 -0.000 0.000 0.253 270 V C 0.944 176.878 176.094 -0.267 0.000 1.069 270 V CA 2.389 64.410 62.300 -0.465 0.000 1.082 270 V CB -0.405 31.004 31.823 -0.691 0.000 0.680 270 V HN 1.861 nan 8.190 nan 0.000 0.469 271 G N -0.773 107.910 108.800 -0.194 0.000 2.343 271 G HA2 0.262 4.222 3.960 -0.000 0.000 0.298 271 G HA3 0.262 4.222 3.960 -0.000 0.000 0.298 271 G C -0.816 174.016 174.900 -0.114 0.000 1.644 271 G CA -0.440 44.535 45.100 -0.209 0.000 0.958 271 G HN 0.757 nan 8.290 nan 0.000 0.702 272 F N 0.981 120.939 119.950 0.012 0.000 2.484 272 F HA 0.745 5.271 4.527 -0.000 0.000 0.360 272 F C 0.723 176.555 175.800 0.054 0.000 1.101 272 F CA -0.328 57.718 58.000 0.077 0.000 1.251 272 F CB 0.829 39.963 39.000 0.223 0.000 1.132 272 F HN 0.706 nan 8.300 nan 0.000 0.570 273 G N 0.402 109.396 108.800 0.323 0.000 3.217 273 G HA2 0.713 4.673 3.960 -0.000 0.000 0.213 273 G HA3 0.713 4.673 3.960 -0.000 0.000 0.213 273 G C -0.341 174.525 174.900 -0.057 0.000 1.294 273 G CA -0.770 44.434 45.100 0.174 0.000 0.987 273 G HN 1.668 nan 8.290 nan 0.000 0.584 274 G N -1.883 106.525 108.800 -0.653 0.000 2.650 274 G HA2 0.277 4.237 3.960 -0.000 0.000 0.686 274 G HA3 0.277 4.237 3.960 -0.000 0.000 0.686 274 G C 0.887 175.390 174.900 -0.661 0.000 1.205 274 G CA 0.602 44.821 45.100 -1.468 0.000 0.781 274 G HN 1.830 nan 8.290 nan 0.000 0.648 275 S N -1.444 113.885 115.700 -0.618 0.000 2.442 275 S HA -0.080 4.389 4.470 -0.000 0.000 0.236 275 S C 1.995 176.489 174.600 -0.176 0.000 1.007 275 S CA 2.317 60.336 58.200 -0.302 0.000 0.965 275 S CB -0.185 62.862 63.200 -0.256 0.000 0.773 275 S HN 1.175 nan 8.310 nan 0.000 0.504 276 C N -0.375 118.802 119.300 -0.204 0.000 2.464 276 C HA 0.456 4.916 4.460 -0.000 0.000 0.348 276 C C 2.178 177.229 174.990 0.102 0.000 1.367 276 C CA -0.495 58.485 59.018 -0.063 0.000 2.012 276 C CB -1.209 26.483 27.740 -0.079 0.000 2.434 276 C HN 0.470 nan 8.230 nan 0.000 0.536 277 F N 2.004 121.912 119.950 -0.071 0.000 2.069 277 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 277 F C 2.643 178.444 175.800 0.002 0.000 1.113 277 F CA 1.714 59.641 58.000 -0.123 0.000 1.214 277 F CB -1.411 37.335 39.000 -0.424 0.000 0.978 277 F HN 0.353 nan 8.300 nan 0.000 0.474 278 Q N 0.865 120.878 119.800 0.355 0.000 2.050 278 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 278 Q C 2.234 178.323 176.000 0.149 0.000 0.980 278 Q CA 2.374 58.350 55.803 0.288 0.000 0.840 278 Q CB -0.154 28.725 28.738 0.235 0.000 0.898 278 Q HN 0.552 nan 8.270 nan 0.000 0.424 279 K N -0.696 119.765 120.400 0.103 0.000 2.148 279 K HA -0.141 4.178 4.320 -0.000 0.000 0.204 279 K C 1.206 177.834 176.600 0.047 0.000 1.050 279 K CA 1.645 57.965 56.287 0.056 0.000 0.942 279 K CB -0.029 32.489 32.500 0.030 0.000 0.724 279 K HN 0.120 nan 8.250 nan 0.000 0.446 280 D N 1.186 121.621 120.400 0.057 0.000 2.123 280 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 280 D C 2.129 178.431 176.300 0.003 0.000 0.976 280 D CA 0.912 54.931 54.000 0.031 0.000 0.831 280 D CB -0.154 40.673 40.800 0.045 0.000 0.974 280 D HN 0.056 nan 8.370 nan 0.000 0.469 281 V N 1.154 121.076 119.914 0.014 0.000 2.343 281 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 281 V C 2.605 178.730 176.094 0.052 0.000 1.051 281 V CA 1.087 63.386 62.300 -0.002 0.000 1.036 281 V CB -0.448 31.403 31.823 0.048 0.000 0.654 281 V HN 0.198 nan 8.190 nan 0.000 0.451 282 L N 0.390 121.659 121.223 0.076 0.000 2.046 282 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 282 L C 2.583 179.509 176.870 0.093 0.000 1.077 282 L CA 1.802 56.693 54.840 0.086 0.000 0.747 282 L CB -0.797 41.300 42.059 0.063 0.000 0.896 282 L HN 0.426 nan 8.230 nan 0.000 0.432 283 N N 0.893 119.629 118.700 0.061 0.000 2.069 283 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 283 N C 1.866 177.435 175.510 0.098 0.000 1.031 283 N CA 1.642 54.737 53.050 0.074 0.000 0.852 283 N CB -0.243 38.264 38.487 0.034 0.000 1.018 283 N HN 0.168 nan 8.380 nan 0.000 0.423 284 L N 0.594 121.837 121.223 0.033 0.000 2.046 284 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 284 L C 2.357 179.262 176.870 0.060 0.000 1.077 284 L CA 1.212 56.048 54.840 -0.007 0.000 0.747 284 L CB -0.659 41.306 42.059 -0.157 0.000 0.896 284 L HN 0.003 nan 8.230 nan 0.000 0.432 285 V N -1.224 118.754 119.914 0.107 0.000 2.343 285 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 285 V C 2.244 178.425 176.094 0.144 0.000 1.051 285 V CA 2.059 64.450 62.300 0.152 0.000 1.036 285 V CB -0.903 31.020 31.823 0.167 0.000 0.654 285 V HN 0.591 nan 8.190 nan 0.000 0.451 286 Y N 0.509 120.832 120.300 0.037 0.000 2.145 286 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 286 Y C 2.264 178.176 175.900 0.021 0.000 1.145 286 Y CA 1.871 59.986 58.100 0.024 0.000 1.148 286 Y CB -0.313 38.153 38.460 0.010 0.000 0.981 286 Y HN 0.226 nan 8.280 nan 0.000 0.507 287 L N -0.185 121.081 121.223 0.072 0.000 2.043 287 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 287 L C 2.299 179.135 176.870 -0.056 0.000 1.075 287 L CA 2.139 56.972 54.840 -0.011 0.000 0.752 287 L CB -1.263 40.823 42.059 0.044 0.000 0.891 287 L HN 0.427 nan 8.230 nan 0.000 0.432 288 C N -0.257 119.038 119.300 -0.009 0.000 2.446 288 C HA -0.080 4.379 4.460 -0.000 0.000 0.277 288 C C 2.641 177.610 174.990 -0.036 0.000 1.275 288 C CA 0.655 59.678 59.018 0.009 0.000 1.727 288 C CB -0.931 26.855 27.740 0.077 0.000 2.010 288 C HN 0.581 nan 8.230 nan 0.000 0.486 289 E N 1.056 121.208 120.200 -0.080 0.000 2.106 289 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 289 E C 2.370 178.880 176.600 -0.151 0.000 0.984 289 E CA 1.400 57.737 56.400 -0.105 0.000 0.806 289 E CB -0.595 29.035 29.700 -0.117 0.000 0.750 289 E HN 0.660 nan 8.360 nan 0.000 0.458 290 A N 1.004 123.681 122.820 -0.238 0.000 1.972 290 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 290 A C 2.131 179.649 177.584 -0.111 0.000 1.169 290 A CA 0.892 52.806 52.037 -0.205 0.000 0.635 290 A CB -0.448 18.393 19.000 -0.265 0.000 0.810 290 A HN 0.175 nan 8.150 nan 0.000 0.446 291 L N -0.860 120.314 121.223 -0.082 0.000 2.629 291 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 291 L C 0.606 177.455 176.870 -0.035 0.000 1.151 291 L CA 0.016 54.827 54.840 -0.049 0.000 0.924 291 L CB -0.365 41.676 42.059 -0.030 0.000 1.137 291 L HN 0.476 nan 8.230 nan 0.000 0.457 292 N N 1.271 119.947 118.700 -0.040 0.000 2.738 292 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 292 N C -0.577 174.925 175.510 -0.012 0.000 1.047 292 N CA 0.642 53.676 53.050 -0.027 0.000 0.707 292 N CB -1.213 37.259 38.487 -0.024 0.000 0.937 292 N HN 0.336 nan 8.380 nan 0.000 0.545 293 L N 0.331 121.552 121.223 -0.005 0.000 2.784 293 L HA 0.333 4.673 4.340 -0.000 0.000 0.241 293 L C -1.214 175.674 176.870 0.029 0.000 1.352 293 L CA -1.349 53.501 54.840 0.016 0.000 0.911 293 L CB 1.059 43.137 42.059 0.032 0.000 1.227 293 L HN 0.005 nan 8.230 nan 0.000 0.501 294 P HA -0.139 nan 4.420 nan 0.000 0.220 294 P C 0.846 178.169 177.300 0.039 0.000 1.148 294 P CA 1.213 64.329 63.100 0.027 0.000 0.803 294 P CB 0.591 32.298 31.700 0.013 0.000 0.782 295 E N -0.036 120.181 120.200 0.029 0.000 2.072 295 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 295 E C 2.161 178.792 176.600 0.052 0.000 0.985 295 E CA 0.896 57.311 56.400 0.026 0.000 0.801 295 E CB -1.172 28.527 29.700 -0.002 0.000 0.750 295 E HN 0.046 nan 8.360 nan 0.000 0.452 296 V N 1.020 120.974 119.914 0.068 0.000 2.427 296 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 296 V C 2.207 178.456 176.094 0.257 0.000 1.051 296 V CA 1.632 64.018 62.300 0.143 0.000 1.048 296 V CB -0.832 31.091 31.823 0.167 0.000 0.666 296 V HN 0.335 nan 8.190 nan 0.000 0.456 297 A N 1.676 124.605 122.820 0.182 0.000 1.883 297 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 297 A C 2.374 180.058 177.584 0.167 0.000 1.186 297 A CA 2.172 54.319 52.037 0.183 0.000 0.624 297 A CB -0.534 18.530 19.000 0.107 0.000 0.822 297 A HN 0.699 nan 8.150 nan 0.000 0.444 298 R N -2.347 118.220 120.500 0.112 0.000 2.189 298 R HA -0.100 4.240 4.340 -0.000 0.000 0.218 298 R C 2.010 178.339 176.300 0.048 0.000 1.074 298 R CA 1.488 57.632 56.100 0.072 0.000 0.991 298 R CB -0.697 29.628 30.300 0.042 0.000 0.883 298 R HN 0.506 nan 8.270 nan 0.000 0.457 299 Y N 0.765 121.008 120.300 -0.095 0.000 2.114 299 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 299 Y C 1.489 177.200 175.900 -0.315 0.000 1.143 299 Y CA 1.621 59.556 58.100 -0.274 0.000 1.135 299 Y CB -0.336 37.861 38.460 -0.437 0.000 0.980 299 Y HN 0.035 nan 8.280 nan 0.000 0.499 300 W N 0.090 121.435 121.300 0.074 0.000 2.436 300 W HA -0.111 4.549 4.660 0.000 0.000 0.284 300 W C 2.531 179.029 176.519 -0.037 0.000 1.225 300 W CA 0.979 58.313 57.345 -0.017 0.000 1.271 300 W CB -0.492 29.010 29.460 0.069 0.000 1.114 300 W HN 0.118 nan 8.180 nan 0.000 0.559 301 Q N 0.571 120.477 119.800 0.177 0.000 2.181 301 Q HA -0.242 4.098 4.340 -0.000 0.000 0.205 301 Q C 2.080 178.108 176.000 0.046 0.000 0.980 301 Q CA 1.617 57.486 55.803 0.110 0.000 0.862 301 Q CB -0.458 28.330 28.738 0.083 0.000 0.905 301 Q HN 0.158 nan 8.270 nan 0.000 0.429 302 Q N -0.654 119.122 119.800 -0.039 0.000 2.181 302 Q HA -0.103 4.236 4.340 -0.000 0.000 0.205 302 Q C 2.102 178.082 176.000 -0.035 0.000 0.980 302 Q CA 1.339 57.092 55.803 -0.082 0.000 0.862 302 Q CB -0.308 28.311 28.738 -0.199 0.000 0.905 302 Q HN 0.356 nan 8.270 nan 0.000 0.429 303 V N 1.004 120.922 119.914 0.007 0.000 2.392 303 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 303 V C 2.193 178.404 176.094 0.194 0.000 1.059 303 V CA 1.257 63.623 62.300 0.111 0.000 1.051 303 V CB -0.419 31.516 31.823 0.187 0.000 0.658 303 V HN 0.258 nan 8.190 nan 0.000 0.455 304 I N -0.034 120.636 120.570 0.166 0.000 2.333 304 I HA -0.100 4.070 4.170 -0.000 0.000 0.246 304 I C 2.228 178.364 176.117 0.032 0.000 1.106 304 I CA 1.282 62.658 61.300 0.127 0.000 1.411 304 I CB -1.364 36.707 38.000 0.119 0.000 1.082 304 I HN 0.307 nan 8.210 nan 0.000 0.420 305 D N 0.415 120.835 120.400 0.034 0.000 2.144 305 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 305 D C 2.092 178.417 176.300 0.042 0.000 0.984 305 D CA 1.102 55.114 54.000 0.021 0.000 0.834 305 D CB -0.224 40.578 40.800 0.003 0.000 0.955 305 D HN 0.171 nan 8.370 nan 0.000 0.465 306 M N 0.721 120.347 119.600 0.044 0.000 2.132 306 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 306 M C 1.521 177.861 176.300 0.066 0.000 1.065 306 M CA 1.364 56.722 55.300 0.097 0.000 1.122 306 M CB -0.538 32.103 32.600 0.068 0.000 1.365 306 M HN -0.155 nan 8.290 nan 0.000 0.411 307 N N 0.399 119.069 118.700 -0.050 0.000 2.084 307 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 307 N C 1.185 176.564 175.510 -0.219 0.000 1.030 307 N CA 1.897 54.793 53.050 -0.256 0.000 0.849 307 N CB -0.248 37.827 38.487 -0.686 0.000 1.012 307 N HN 0.391 nan 8.380 nan 0.000 0.423 308 D N -0.992 119.324 120.400 -0.141 0.000 2.144 308 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 308 D C 1.614 177.920 176.300 0.011 0.000 0.984 308 D CA 0.798 54.747 54.000 -0.085 0.000 0.834 308 D CB -0.498 40.282 40.800 -0.034 0.000 0.955 308 D HN 0.421 nan 8.370 nan 0.000 0.465 309 Y N 1.571 121.831 120.300 -0.068 0.000 2.163 309 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 309 Y C 2.400 178.270 175.900 -0.049 0.000 1.136 309 Y CA 1.764 59.834 58.100 -0.051 0.000 1.147 309 Y CB -0.489 37.945 38.460 -0.044 0.000 0.987 309 Y HN -0.143 nan 8.280 nan 0.000 0.509 310 Q N 0.648 120.278 119.800 -0.283 0.000 2.096 310 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 310 Q C 2.250 178.107 176.000 -0.239 0.000 0.982 310 Q CA 2.207 57.805 55.803 -0.342 0.000 0.850 310 Q CB -0.180 28.445 28.738 -0.188 0.000 0.901 310 Q HN 0.519 nan 8.270 nan 0.000 0.422 311 R N -0.807 119.599 120.500 -0.157 0.000 2.057 311 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 311 R C 2.508 178.796 176.300 -0.019 0.000 1.136 311 R CA 1.373 57.456 56.100 -0.029 0.000 0.952 311 R CB -0.317 29.994 30.300 0.017 0.000 0.848 311 R HN 0.169 nan 8.270 nan 0.000 0.430 312 R N 1.286 121.720 120.500 -0.111 0.000 2.096 312 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 312 R C 2.431 178.538 176.300 -0.321 0.000 1.139 312 R CA 2.146 58.038 56.100 -0.346 0.000 0.952 312 R CB -0.133 30.052 30.300 -0.192 0.000 0.854 312 R HN 0.233 nan 8.270 nan 0.000 0.436 313 R N -1.000 119.326 120.500 -0.290 0.000 2.115 313 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 313 R C 2.050 178.259 176.300 -0.153 0.000 1.111 313 R CA 1.450 57.394 56.100 -0.262 0.000 0.976 313 R CB -0.752 29.280 30.300 -0.447 0.000 0.870 313 R HN 0.223 nan 8.270 nan 0.000 0.445 314 F N 2.174 121.972 119.950 -0.253 0.000 2.113 314 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 314 F C 2.485 178.144 175.800 -0.234 0.000 1.103 314 F CA 1.445 59.331 58.000 -0.190 0.000 1.248 314 F CB -0.456 38.464 39.000 -0.134 0.000 0.999 314 F HN 0.143 nan 8.300 nan 0.000 0.475 315 A N -0.745 121.961 122.820 -0.191 0.000 1.902 315 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 315 A C 2.359 179.713 177.584 -0.384 0.000 1.181 315 A CA 2.003 53.853 52.037 -0.311 0.000 0.623 315 A CB -1.249 17.599 19.000 -0.253 0.000 0.818 315 A HN 0.407 nan 8.150 nan 0.000 0.443 316 S N -0.896 114.600 115.700 -0.340 0.000 2.399 316 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 316 S C 2.087 176.520 174.600 -0.279 0.000 1.022 316 S CA 1.190 59.225 58.200 -0.276 0.000 0.983 316 S CB -0.335 62.739 63.200 -0.209 0.000 0.803 316 S HN 0.656 nan 8.310 nan 0.000 0.480 317 R N 1.094 121.406 120.500 -0.314 0.000 2.075 317 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 317 R C 2.095 178.122 176.300 -0.455 0.000 1.126 317 R CA 1.264 57.193 56.100 -0.286 0.000 0.963 317 R CB -0.452 29.716 30.300 -0.219 0.000 0.858 317 R HN 0.386 nan 8.270 nan 0.000 0.435 318 I N 0.804 120.879 120.570 -0.824 0.000 2.163 318 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 318 I C 2.339 178.059 176.117 -0.661 0.000 1.085 318 I CA 1.427 62.009 61.300 -1.197 0.000 1.347 318 I CB -0.224 37.037 38.000 -1.231 0.000 1.044 318 I HN 0.173 nan 8.210 nan 0.000 0.408 319 I N 0.456 120.751 120.570 -0.459 0.000 2.252 319 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 319 I C 2.051 178.001 176.117 -0.278 0.000 1.102 319 I CA 1.337 62.446 61.300 -0.319 0.000 1.385 319 I CB -0.490 37.373 38.000 -0.230 0.000 1.064 319 I HN 0.210 nan 8.210 nan 0.000 0.414 320 D N 0.506 120.759 120.400 -0.245 0.000 2.117 320 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 320 D C 2.409 178.582 176.300 -0.213 0.000 0.987 320 D CA 1.323 55.219 54.000 -0.173 0.000 0.829 320 D CB -0.221 40.507 40.800 -0.121 0.000 0.961 320 D HN 0.163 nan 8.370 nan 0.000 0.460 321 S N 0.190 115.725 115.700 -0.276 0.000 2.382 321 S HA -0.081 4.388 4.470 -0.000 0.000 0.228 321 S C 1.216 175.307 174.600 -0.849 0.000 1.027 321 S CA 0.382 58.364 58.200 -0.365 0.000 0.991 321 S CB -0.005 63.101 63.200 -0.157 0.000 0.823 321 S HN 0.120 nan 8.310 nan 0.000 0.469 322 L N 1.830 122.564 121.223 -0.815 0.000 2.955 322 L HA 0.361 4.701 4.340 -0.000 0.000 0.238 322 L C -0.405 176.167 176.870 -0.497 0.000 1.359 322 L CA 0.200 54.511 54.840 -0.881 0.000 1.214 322 L CB -1.837 39.886 42.059 -0.559 0.000 1.600 322 L HN 0.215 nan 8.230 nan 0.000 0.442 323 F N -0.924 118.965 119.950 -0.101 0.000 3.057 323 F HA -0.380 4.146 4.527 -0.000 0.000 0.287 323 F C 1.164 176.927 175.800 -0.063 0.000 0.834 323 F CA 0.336 58.310 58.000 -0.043 0.000 1.147 323 F CB -2.052 36.944 39.000 -0.005 0.000 1.245 323 F HN 0.545 nan 8.300 nan 0.000 0.509 324 N N -1.209 117.482 118.700 -0.015 0.000 2.800 324 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 324 N C 0.059 175.545 175.510 -0.041 0.000 1.078 324 N CA 1.511 54.540 53.050 -0.035 0.000 0.804 324 N CB -0.951 37.539 38.487 0.004 0.000 1.135 324 N HN 0.627 nan 8.380 nan 0.000 0.565 325 T N -1.168 113.355 114.554 -0.052 0.000 3.105 325 T HA 0.483 4.833 4.350 -0.000 0.000 0.321 325 T C 0.355 174.986 174.700 -0.115 0.000 1.135 325 T CA -0.123 61.938 62.100 -0.065 0.000 1.053 325 T CB 1.599 70.449 68.868 -0.031 0.000 1.133 325 T HN 0.119 nan 8.240 nan 0.000 0.463 326 V N 1.428 121.261 119.914 -0.135 0.000 3.346 326 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 326 V C 0.704 176.698 176.094 -0.167 0.000 1.457 326 V CA -0.237 61.958 62.300 -0.175 0.000 1.069 326 V CB -0.357 31.361 31.823 -0.176 0.000 0.944 326 V HN 0.842 nan 8.190 nan 0.000 0.449 327 T N 2.908 117.382 114.554 -0.134 0.000 2.871 327 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 327 T C 0.574 175.153 174.700 -0.202 0.000 0.998 327 T CA 1.251 63.267 62.100 -0.140 0.000 1.162 327 T CB 0.038 68.855 68.868 -0.085 0.000 0.947 327 T HN 0.683 nan 8.240 nan 0.000 0.536 328 D N 0.401 120.591 120.400 -0.350 0.000 2.978 328 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 328 D C 0.087 176.162 176.300 -0.375 0.000 1.093 328 D CA 1.172 54.855 54.000 -0.529 0.000 1.006 328 D CB -0.590 40.096 40.800 -0.191 0.000 1.116 328 D HN 0.594 nan 8.370 nan 0.000 0.419 329 K N 1.047 121.278 120.400 -0.281 0.000 2.234 329 K HA 0.280 4.600 4.320 -0.000 0.000 0.282 329 K C 0.540 177.157 176.600 0.028 0.000 1.039 329 K CA -0.432 55.751 56.287 -0.173 0.000 0.928 329 K CB 1.800 34.039 32.500 -0.436 0.000 1.039 329 K HN -0.016 nan 8.250 nan 0.000 0.470 330 K N 4.065 124.613 120.400 0.245 0.000 2.339 330 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 330 K C -0.829 175.897 176.600 0.211 0.000 1.050 330 K CA -0.048 56.383 56.287 0.239 0.000 0.956 330 K CB 0.369 32.951 32.500 0.138 0.000 0.990 330 K HN 0.488 nan 8.250 nan 0.000 0.475 331 I N 3.616 124.299 120.570 0.188 0.000 2.499 331 I HA 0.281 4.450 4.170 -0.000 0.000 0.288 331 I C -0.506 175.714 176.117 0.172 0.000 1.048 331 I CA -0.989 60.407 61.300 0.160 0.000 1.062 331 I CB 2.058 40.121 38.000 0.105 0.000 1.238 331 I HN 0.684 nan 8.210 nan 0.000 0.426 332 A N 7.581 130.490 122.820 0.148 0.000 2.362 332 A HA 0.639 4.959 4.320 -0.000 0.000 0.276 332 A C -0.369 177.295 177.584 0.134 0.000 1.153 332 A CA -0.277 51.843 52.037 0.139 0.000 0.813 332 A CB 0.193 19.245 19.000 0.087 0.000 1.081 332 A HN 0.524 nan 8.150 nan 0.000 0.507 333 I N 4.163 124.823 120.570 0.151 0.000 2.328 333 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 333 I C -0.405 175.792 176.117 0.134 0.000 1.012 333 I CA -0.078 61.319 61.300 0.162 0.000 1.195 333 I CB 0.692 38.827 38.000 0.225 0.000 1.350 333 I HN 0.499 nan 8.210 nan 0.000 0.464 334 L N 6.078 127.309 121.223 0.013 0.000 2.264 334 L HA 0.649 4.989 4.340 -0.000 0.000 0.287 334 L C 0.514 177.396 176.870 0.021 0.000 1.039 334 L CA -0.419 54.305 54.840 -0.193 0.000 0.829 334 L CB 1.000 42.544 42.059 -0.859 0.000 1.211 334 L HN 0.867 nan 8.230 nan 0.000 0.427 335 G N 2.073 111.111 108.800 0.396 0.000 3.434 335 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 335 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 335 G C -0.784 174.393 174.900 0.461 0.000 1.099 335 G CA -0.664 44.803 45.100 0.611 0.000 0.931 335 G HN 0.498 nan 8.290 nan 0.000 0.520 336 F N 2.238 122.349 119.950 0.268 0.000 2.747 336 F HA 0.634 5.161 4.527 -0.000 0.000 0.305 336 F C 1.892 177.812 175.800 0.198 0.000 1.065 336 F CA 1.195 59.303 58.000 0.180 0.000 1.230 336 F CB 0.306 39.370 39.000 0.106 0.000 1.027 336 F HN 1.013 nan 8.300 nan 0.000 0.607 337 A N 0.825 123.867 122.820 0.370 0.000 2.507 337 A HA 0.083 4.403 4.320 -0.000 0.000 0.235 337 A C 0.884 178.513 177.584 0.075 0.000 1.070 337 A CA 0.241 52.424 52.037 0.243 0.000 0.768 337 A CB -0.625 18.554 19.000 0.299 0.000 1.011 337 A HN 0.567 nan 8.150 nan 0.000 0.502 338 F N 0.285 120.213 119.950 -0.037 0.000 2.604 338 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 338 F C 0.636 176.367 175.800 -0.114 0.000 1.131 338 F CA 0.656 58.607 58.000 -0.082 0.000 1.457 338 F CB -0.224 38.727 39.000 -0.083 0.000 1.095 338 F HN 0.620 nan 8.300 nan 0.000 0.574 339 K N 0.332 120.264 120.400 -0.781 0.000 2.617 339 K HA 0.325 4.645 4.320 -0.000 0.000 0.293 339 K C -1.351 174.760 176.600 -0.816 0.000 1.034 339 K CA -1.227 54.630 56.287 -0.716 0.000 0.884 339 K CB 1.184 33.196 32.500 -0.814 0.000 1.541 339 K HN 0.142 nan 8.250 nan 0.000 0.409 340 K N 0.221 120.105 120.400 -0.859 0.000 2.138 340 K HA 0.187 4.507 4.320 -0.000 0.000 0.251 340 K C -0.766 175.347 176.600 -0.812 0.000 1.015 340 K CA 0.168 55.674 56.287 -1.302 0.000 0.917 340 K CB 0.235 32.139 32.500 -0.993 0.000 1.021 340 K HN 0.661 nan 8.250 nan 0.000 0.485 341 D N -0.857 119.110 120.400 -0.721 0.000 3.068 341 D HA -0.145 4.494 4.640 -0.000 0.000 0.218 341 D C -0.854 175.552 176.300 0.176 0.000 1.145 341 D CA 1.689 55.712 54.000 0.037 0.000 0.896 341 D CB -1.324 39.461 40.800 -0.025 0.000 1.105 341 D HN 0.747 nan 8.370 nan 0.000 0.423 342 T N -2.304 112.359 114.554 0.182 0.000 2.883 342 T HA 0.595 4.945 4.350 -0.000 0.000 0.301 342 T C 0.936 175.907 174.700 0.452 0.000 1.158 342 T CA 0.083 62.368 62.100 0.310 0.000 1.007 342 T CB 1.764 70.658 68.868 0.043 0.000 1.186 342 T HN -0.058 nan 8.240 nan 0.000 0.499 343 G N 1.191 110.258 108.800 0.445 0.000 3.088 343 G HA2 0.177 4.137 3.960 -0.000 0.000 0.217 343 G HA3 0.177 4.137 3.960 -0.000 0.000 0.217 343 G C 0.196 175.284 174.900 0.314 0.000 1.159 343 G CA -0.125 45.179 45.100 0.340 0.000 0.760 343 G HN 0.649 nan 8.290 nan 0.000 0.550 344 D N 0.741 121.333 120.400 0.321 0.000 2.350 344 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 344 D C 1.573 178.061 176.300 0.313 0.000 1.119 344 D CA 0.241 54.395 54.000 0.258 0.000 0.886 344 D CB 1.545 42.376 40.800 0.050 0.000 1.195 344 D HN 0.079 nan 8.370 nan 0.000 0.437 345 T N 0.318 115.007 114.554 0.224 0.000 3.044 345 T HA 0.189 4.538 4.350 -0.000 0.000 0.260 345 T C 0.878 175.619 174.700 0.069 0.000 1.019 345 T CA -0.404 61.810 62.100 0.189 0.000 0.921 345 T CB 0.044 69.055 68.868 0.238 0.000 1.053 345 T HN 0.246 nan 8.240 nan 0.000 0.533 346 R N 2.656 123.146 120.500 -0.017 0.000 2.486 346 R HA 0.049 4.389 4.340 -0.000 0.000 0.303 346 R C 0.105 176.312 176.300 -0.155 0.000 0.958 346 R CA 0.225 56.259 56.100 -0.110 0.000 1.077 346 R CB -0.054 30.132 30.300 -0.191 0.000 0.921 346 R HN 0.313 nan 8.270 nan 0.000 0.406 347 E N -0.350 119.830 120.200 -0.035 0.000 2.883 347 E HA -0.230 4.120 4.350 -0.000 0.000 0.271 347 E C -0.324 176.336 176.600 0.100 0.000 1.049 347 E CA 1.051 57.499 56.400 0.080 0.000 0.817 347 E CB -1.349 28.366 29.700 0.026 0.000 1.407 347 E HN 0.612 nan 8.360 nan 0.000 0.434 348 S N -0.275 115.450 115.700 0.041 0.000 2.546 348 S HA 0.131 4.601 4.470 -0.000 0.000 0.290 348 S C 1.510 176.141 174.600 0.052 0.000 1.290 348 S CA 0.494 58.716 58.200 0.036 0.000 1.069 348 S CB 0.899 64.041 63.200 -0.096 0.000 0.846 348 S HN 0.230 nan 8.310 nan 0.000 0.495 349 S N 3.813 119.544 115.700 0.051 0.000 2.419 349 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 349 S C 2.085 176.704 174.600 0.031 0.000 1.019 349 S CA 1.479 59.716 58.200 0.062 0.000 0.982 349 S CB -0.300 62.882 63.200 -0.032 0.000 0.789 349 S HN 0.803 nan 8.310 nan 0.000 0.490 350 S N 1.600 117.229 115.700 -0.119 0.000 2.400 350 S HA -0.034 4.436 4.470 -0.000 0.000 0.232 350 S C 1.692 176.113 174.600 -0.298 0.000 1.025 350 S CA 0.974 59.046 58.200 -0.212 0.000 0.993 350 S CB -0.374 62.574 63.200 -0.420 0.000 0.808 350 S HN 0.484 nan 8.310 nan 0.000 0.478 351 I N -0.105 120.206 120.570 -0.432 0.000 2.202 351 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 351 I C 2.033 178.003 176.117 -0.245 0.000 1.091 351 I CA 1.347 62.459 61.300 -0.314 0.000 1.368 351 I CB -0.391 37.384 38.000 -0.374 0.000 1.058 351 I HN 0.243 nan 8.210 nan 0.000 0.410 352 Y N 0.338 120.565 120.300 -0.122 0.000 2.200 352 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 352 Y C 2.488 178.345 175.900 -0.072 0.000 1.137 352 Y CA 1.082 59.086 58.100 -0.159 0.000 1.163 352 Y CB -0.217 38.175 38.460 -0.112 0.000 0.988 352 Y HN 0.038 nan 8.280 nan 0.000 0.518 353 I N -0.888 119.816 120.570 0.223 0.000 2.252 353 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 353 I C 2.269 178.499 176.117 0.187 0.000 1.102 353 I CA 1.285 62.756 61.300 0.285 0.000 1.385 353 I CB -1.380 36.788 38.000 0.281 0.000 1.064 353 I HN 0.134 nan 8.210 nan 0.000 0.414 354 S N 0.888 116.669 115.700 0.135 0.000 2.359 354 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 354 S C 1.956 176.595 174.600 0.066 0.000 1.035 354 S CA 1.295 59.575 58.200 0.132 0.000 1.018 354 S CB -0.173 63.161 63.200 0.222 0.000 0.876 354 S HN 0.426 nan 8.310 nan 0.000 0.448 355 K N 0.026 120.412 120.400 -0.024 0.000 2.097 355 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 355 K C 1.911 178.478 176.600 -0.055 0.000 1.049 355 K CA 1.384 57.614 56.287 -0.095 0.000 0.933 355 K CB -0.337 32.023 32.500 -0.234 0.000 0.717 355 K HN 0.454 nan 8.250 nan 0.000 0.442 356 Y N 1.146 121.460 120.300 0.023 0.000 2.165 356 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 356 Y C 2.179 178.068 175.900 -0.019 0.000 1.155 356 Y CA 0.788 58.892 58.100 0.007 0.000 1.164 356 Y CB -0.121 38.343 38.460 0.006 0.000 0.978 356 Y HN -0.018 nan 8.280 nan 0.000 0.513 357 L N -0.990 120.318 121.223 0.141 0.000 2.109 357 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 357 L C 2.253 179.146 176.870 0.038 0.000 1.086 357 L CA 1.057 55.927 54.840 0.051 0.000 0.760 357 L CB -0.462 41.615 42.059 0.030 0.000 0.910 357 L HN 0.336 nan 8.230 nan 0.000 0.437 358 M N -0.411 119.217 119.600 0.047 0.000 2.159 358 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 358 M C 1.624 177.941 176.300 0.028 0.000 1.063 358 M CA 1.416 56.738 55.300 0.037 0.000 1.110 358 M CB -0.427 32.191 32.600 0.029 0.000 1.374 358 M HN 0.148 nan 8.290 nan 0.000 0.411 359 D N 0.422 120.842 120.400 0.034 0.000 2.221 359 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 359 D C 1.747 178.062 176.300 0.024 0.000 0.982 359 D CA 1.060 55.081 54.000 0.035 0.000 0.857 359 D CB -0.193 40.646 40.800 0.065 0.000 0.934 359 D HN 0.380 nan 8.370 nan 0.000 0.475 360 E N -0.498 119.711 120.200 0.015 0.000 2.478 360 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 360 E C 1.372 177.955 176.600 -0.029 0.000 1.045 360 E CA 0.517 56.910 56.400 -0.013 0.000 0.868 360 E CB 0.407 30.086 29.700 -0.036 0.000 0.885 360 E HN 0.289 nan 8.360 nan 0.000 0.505 361 G N 1.509 110.300 108.800 -0.015 0.000 2.137 361 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 361 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 361 G C 0.474 175.323 174.900 -0.086 0.000 1.002 361 G CA 0.213 45.299 45.100 -0.024 0.000 0.702 361 G HN 0.499 nan 8.290 nan 0.000 0.515 362 A N -0.181 122.603 122.820 -0.060 0.000 2.445 362 A HA 0.590 4.909 4.320 -0.000 0.000 0.242 362 A C 0.278 177.890 177.584 0.047 0.000 1.075 362 A CA 0.061 52.052 52.037 -0.077 0.000 0.777 362 A CB 0.187 19.170 19.000 -0.028 0.000 1.013 362 A HN 0.647 nan 8.150 nan 0.000 0.493 363 H N 1.415 120.530 119.070 0.074 0.000 2.741 363 H HA 0.358 4.914 4.556 -0.000 0.000 0.282 363 H C -0.628 174.813 175.328 0.188 0.000 1.122 363 H CA -0.510 55.609 56.048 0.117 0.000 1.293 363 H CB 0.409 30.267 29.762 0.160 0.000 1.415 363 H HN 0.467 nan 8.280 nan 0.000 0.472 364 L N 4.310 125.671 121.223 0.231 0.000 2.326 364 L HA 0.254 4.594 4.340 -0.000 0.000 0.278 364 L C 0.284 177.233 176.870 0.132 0.000 1.092 364 L CA -0.321 54.635 54.840 0.192 0.000 0.810 364 L CB 0.733 42.861 42.059 0.114 0.000 1.153 364 L HN 0.654 nan 8.230 nan 0.000 0.439 365 H N 4.874 123.990 119.070 0.077 0.000 2.708 365 H HA 0.453 5.009 4.556 -0.000 0.000 0.320 365 H C -0.668 174.700 175.328 0.068 0.000 0.991 365 H CA -0.521 55.563 56.048 0.059 0.000 1.243 365 H CB 1.969 31.769 29.762 0.063 0.000 1.446 365 H HN 0.418 nan 8.280 nan 0.000 0.502 366 I N 3.859 124.487 120.570 0.096 0.000 2.354 366 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 366 I C -0.815 175.369 176.117 0.112 0.000 0.989 366 I CA -0.776 60.571 61.300 0.079 0.000 1.188 366 I CB 1.259 39.215 38.000 -0.073 0.000 1.342 366 I HN 0.460 nan 8.210 nan 0.000 0.457 367 Y N 6.271 126.596 120.300 0.042 0.000 2.376 367 Y HA 0.497 5.047 4.550 -0.000 0.000 0.340 367 Y C -1.175 174.789 175.900 0.106 0.000 0.965 367 Y CA -0.662 57.461 58.100 0.038 0.000 1.078 367 Y CB 1.438 39.916 38.460 0.029 0.000 1.193 367 Y HN 0.523 nan 8.280 nan 0.000 0.452 368 D N 7.436 127.281 120.400 -0.924 0.000 2.990 368 D HA 0.262 4.902 4.640 -0.000 0.000 0.227 368 D C -2.350 173.259 176.300 -1.151 0.000 1.249 368 D CA -1.858 51.672 54.000 -0.784 0.000 0.891 368 D CB 3.224 43.920 40.800 -0.173 0.000 1.647 368 D HN 0.361 nan 8.370 nan 0.000 0.530 369 P HA -0.001 nan 4.420 nan 0.000 0.226 369 P C 0.701 177.593 177.300 -0.681 0.000 1.153 369 P CA 0.769 63.351 63.100 -0.862 0.000 0.777 369 P CB 0.804 31.946 31.700 -0.931 0.000 0.794 370 K N -1.397 118.615 120.400 -0.646 0.000 2.511 370 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 370 K C 0.219 176.729 176.600 -0.150 0.000 1.333 370 K CA 0.198 56.258 56.287 -0.379 0.000 0.957 370 K CB 0.362 32.679 32.500 -0.306 0.000 1.172 370 K HN -0.178 nan 8.250 nan 0.000 0.547 371 V N 4.404 124.269 119.914 -0.081 0.000 2.572 371 V HA 0.172 4.292 4.120 -0.000 0.000 0.291 371 V C -2.222 173.841 176.094 -0.051 0.000 1.039 371 V CA -1.487 60.827 62.300 0.023 0.000 1.055 371 V CB 0.629 32.530 31.823 0.130 0.000 0.969 371 V HN 0.149 nan 8.190 nan 0.000 0.482 372 P HA 0.138 nan 4.420 nan 0.000 0.268 372 P C 0.720 177.977 177.300 -0.072 0.000 1.205 372 P CA -0.356 62.712 63.100 -0.053 0.000 0.771 372 P CB 0.430 32.112 31.700 -0.030 0.000 0.858 373 R N 2.113 122.560 120.500 -0.089 0.000 2.105 373 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 373 R C 1.073 177.315 176.300 -0.098 0.000 1.135 373 R CA 1.612 57.647 56.100 -0.108 0.000 0.967 373 R CB -0.776 29.469 30.300 -0.091 0.000 0.861 373 R HN 0.265 nan 8.270 nan 0.000 0.442 374 E N 0.826 120.986 120.200 -0.066 0.000 2.153 374 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 374 E C 1.973 178.549 176.600 -0.040 0.000 0.988 374 E CA 1.509 57.879 56.400 -0.050 0.000 0.811 374 E CB -0.127 29.552 29.700 -0.035 0.000 0.746 374 E HN 0.393 nan 8.360 nan 0.000 0.466 375 Q N 0.354 120.139 119.800 -0.026 0.000 2.123 375 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 375 Q C 1.836 177.836 176.000 0.000 0.000 0.966 375 Q CA 1.179 56.990 55.803 0.013 0.000 0.845 375 Q CB -0.098 28.676 28.738 0.060 0.000 0.907 375 Q HN 0.366 nan 8.270 nan 0.000 0.439 376 I N -0.720 119.783 120.570 -0.111 0.000 2.226 376 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 376 I C 1.990 177.990 176.117 -0.196 0.000 1.100 376 I CA 0.872 61.978 61.300 -0.323 0.000 1.374 376 I CB -0.376 37.259 38.000 -0.608 0.000 1.057 376 I HN 0.051 nan 8.210 nan 0.000 0.413 377 V N 0.572 120.403 119.914 -0.138 0.000 2.255 377 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 377 V C 2.499 178.567 176.094 -0.044 0.000 1.051 377 V CA 1.722 63.968 62.300 -0.090 0.000 1.018 377 V CB -0.592 31.186 31.823 -0.075 0.000 0.641 377 V HN 0.231 nan 8.190 nan 0.000 0.445 378 V N 0.349 120.250 119.914 -0.022 0.000 2.282 378 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 378 V C 2.319 178.424 176.094 0.017 0.000 1.057 378 V CA 2.383 64.684 62.300 0.001 0.000 1.032 378 V CB -0.771 31.060 31.823 0.013 0.000 0.645 378 V HN 0.577 nan 8.190 nan 0.000 0.447 379 D N -0.113 120.318 120.400 0.052 0.000 2.178 379 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 379 D C 1.837 178.173 176.300 0.059 0.000 0.980 379 D CA 1.237 55.292 54.000 0.091 0.000 0.842 379 D CB -0.097 40.861 40.800 0.262 0.000 0.948 379 D HN 0.382 nan 8.370 nan 0.000 0.472 380 L N -0.051 121.200 121.223 0.045 0.000 2.607 380 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 380 L C 0.571 177.434 176.870 -0.012 0.000 1.123 380 L CA 0.020 54.872 54.840 0.020 0.000 0.890 380 L CB 0.327 42.397 42.059 0.019 0.000 1.103 380 L HN -0.234 nan 8.230 nan 0.000 0.468 381 S N -1.330 114.362 115.700 -0.013 0.000 2.617 381 S HA 0.483 4.952 4.470 -0.000 0.000 0.283 381 S C 0.483 175.074 174.600 -0.016 0.000 1.189 381 S CA -0.419 57.771 58.200 -0.016 0.000 1.036 381 S CB 0.735 63.926 63.200 -0.016 0.000 1.014 381 S HN 0.428 nan 8.310 nan 0.000 0.522 390 Q N 0.539 120.338 119.800 -0.002 0.000 2.170 390 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 390 Q C 1.970 177.969 176.000 -0.001 0.000 0.976 390 Q CA 2.377 58.183 55.803 0.005 0.000 0.858 390 Q CB -0.565 28.177 28.738 0.007 0.000 0.907 390 Q HN 0.407 nan 8.270 nan 0.000 0.433 391 V N 0.848 120.754 119.914 -0.014 0.000 2.343 391 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 391 V C 2.606 178.675 176.094 -0.042 0.000 1.051 391 V CA 2.132 64.415 62.300 -0.028 0.000 1.036 391 V CB -0.581 31.221 31.823 -0.035 0.000 0.654 391 V HN 0.667 nan 8.190 nan 0.000 0.451 392 S N -0.534 115.143 115.700 -0.037 0.000 2.382 392 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 392 S C 2.106 176.675 174.600 -0.053 0.000 1.027 392 S CA 1.379 59.551 58.200 -0.046 0.000 0.991 392 S CB -0.261 62.919 63.200 -0.035 0.000 0.823 392 S HN 0.539 nan 8.310 nan 0.000 0.469 393 R N 0.345 120.826 120.500 -0.033 0.000 2.073 393 R HA 0.157 4.497 4.340 -0.000 0.000 0.229 393 R C 1.721 177.993 176.300 -0.046 0.000 1.120 393 R CA 0.929 57.011 56.100 -0.030 0.000 0.967 393 R CB -0.172 30.136 30.300 0.013 0.000 0.862 393 R HN 0.354 nan 8.270 nan 0.000 0.436 394 L N -0.127 121.095 121.223 -0.002 0.000 2.609 394 L HA 0.222 4.561 4.340 -0.000 0.000 0.230 394 L C -0.101 176.769 176.870 0.001 0.000 1.087 394 L CA -0.091 54.790 54.840 0.069 0.000 0.874 394 L CB 1.009 43.134 42.059 0.110 0.000 1.114 394 L HN -0.140 nan 8.230 nan 0.000 0.488 395 V N 0.031 119.904 119.914 -0.068 0.000 2.448 395 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 395 V C -0.242 175.733 176.094 -0.197 0.000 1.025 395 V CA -0.316 61.917 62.300 -0.111 0.000 0.859 395 V CB 1.684 33.457 31.823 -0.084 0.000 0.988 395 V HN 0.052 nan 8.190 nan 0.000 0.431 396 T N 5.821 120.186 114.554 -0.315 0.000 2.841 396 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 396 T C -0.410 174.152 174.700 -0.231 0.000 1.000 396 T CA -0.258 61.629 62.100 -0.355 0.000 0.977 396 T CB 1.554 69.993 68.868 -0.716 0.000 0.979 396 T HN 0.375 nan 8.240 nan 0.000 0.446 397 I N 2.502 122.984 120.570 -0.146 0.000 2.330 397 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 397 I C 0.431 176.536 176.117 -0.020 0.000 1.001 397 I CA -0.311 60.932 61.300 -0.094 0.000 1.193 397 I CB 1.329 39.255 38.000 -0.122 0.000 1.345 397 I HN 0.528 nan 8.210 nan 0.000 0.461 398 S N 5.714 121.449 115.700 0.059 0.000 2.586 398 S HA 0.290 4.760 4.470 -0.000 0.000 0.274 398 S C 1.045 175.743 174.600 0.163 0.000 1.281 398 S CA -0.846 57.429 58.200 0.125 0.000 1.035 398 S CB 1.450 64.758 63.200 0.180 0.000 0.962 398 S HN 0.467 nan 8.310 nan 0.000 0.512 399 K N 1.378 121.851 120.400 0.122 0.000 2.186 399 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 399 K C 0.173 176.875 176.600 0.171 0.000 1.052 399 K CA 0.887 57.250 56.287 0.127 0.000 0.965 399 K CB -0.311 32.226 32.500 0.061 0.000 0.746 399 K HN 0.867 nan 8.250 nan 0.000 0.457 400 D N -1.864 118.552 120.400 0.027 0.000 2.570 400 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 400 D C -2.424 173.582 176.300 -0.491 0.000 1.178 400 D CA -1.740 52.083 54.000 -0.296 0.000 0.881 400 D CB 2.072 42.805 40.800 -0.111 0.000 1.453 400 D HN -0.330 nan 8.370 nan 0.000 0.447 401 P HA -0.113 nan 4.420 nan 0.000 0.223 401 P C 0.701 177.728 177.300 -0.455 0.000 1.151 401 P CA 1.008 63.696 63.100 -0.686 0.000 0.787 401 P CB -0.066 31.168 31.700 -0.777 0.000 0.788 402 Y N 0.728 120.917 120.300 -0.186 0.000 2.263 402 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 402 Y C 2.611 178.468 175.900 -0.071 0.000 1.130 402 Y CA 0.995 59.029 58.100 -0.110 0.000 1.179 402 Y CB -1.021 37.378 38.460 -0.101 0.000 0.998 402 Y HN 0.013 nan 8.280 nan 0.000 0.532 403 E N 0.052 120.292 120.200 0.067 0.000 2.058 403 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 403 E C 2.426 179.045 176.600 0.032 0.000 0.997 403 E CA 1.089 57.519 56.400 0.049 0.000 0.801 403 E CB -0.267 29.470 29.700 0.061 0.000 0.746 403 E HN 0.452 nan 8.360 nan 0.000 0.450 404 A N 0.343 123.182 122.820 0.031 0.000 1.940 404 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 404 A C 2.286 179.864 177.584 -0.010 0.000 1.176 404 A CA 1.333 53.410 52.037 0.065 0.000 0.631 404 A CB -0.582 18.474 19.000 0.095 0.000 0.814 404 A HN 0.394 nan 8.150 nan 0.000 0.446 405 C N -0.224 119.065 119.300 -0.018 0.000 2.594 405 C HA 0.096 4.556 4.460 -0.000 0.000 0.265 405 C C 0.922 175.913 174.990 0.002 0.000 1.351 405 C CA -0.368 58.655 59.018 0.008 0.000 1.744 405 C CB -1.179 26.577 27.740 0.027 0.000 1.890 405 C HN 0.581 nan 8.230 nan 0.000 0.551 406 D N 0.495 120.884 120.400 -0.019 0.000 2.363 406 D HA 0.344 4.984 4.640 -0.000 0.000 0.263 406 D C 1.222 177.479 176.300 -0.071 0.000 1.258 406 D CA 1.439 55.423 54.000 -0.026 0.000 0.907 406 D CB -0.020 40.772 40.800 -0.012 0.000 1.107 406 D HN 0.509 nan 8.370 nan 0.000 0.495 407 G N 2.754 111.514 108.800 -0.065 0.000 2.148 407 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 407 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 407 G C 0.482 175.326 174.900 -0.092 0.000 0.981 407 G CA 0.287 45.335 45.100 -0.087 0.000 0.670 407 G HN 0.889 nan 8.290 nan 0.000 0.528 408 A N -0.508 122.279 122.820 -0.056 0.000 2.351 408 A HA 0.679 4.999 4.320 -0.000 0.000 0.257 408 A C 1.069 178.665 177.584 0.021 0.000 1.087 408 A CA 0.397 52.446 52.037 0.020 0.000 0.798 408 A CB 0.289 19.325 19.000 0.060 0.000 1.033 408 A HN 0.444 nan 8.150 nan 0.000 0.488 409 H N 0.498 119.631 119.070 0.106 0.000 2.465 409 H HA 0.312 4.868 4.556 -0.000 0.000 0.289 409 H C 0.715 176.204 175.328 0.268 0.000 1.022 409 H CA 1.324 57.475 56.048 0.171 0.000 1.340 409 H CB 0.507 30.355 29.762 0.143 0.000 1.437 409 H HN 0.758 nan 8.280 nan 0.000 0.539 410 A N 0.890 123.924 122.820 0.356 0.000 2.539 410 A HA 0.523 4.843 4.320 -0.000 0.000 0.296 410 A C -1.092 176.659 177.584 0.277 0.000 1.073 410 A CA -0.526 51.737 52.037 0.378 0.000 0.700 410 A CB 1.881 21.145 19.000 0.440 0.000 1.296 410 A HN -0.028 nan 8.150 nan 0.000 0.405 411 V N 1.464 121.537 119.914 0.264 0.000 2.417 411 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 411 V C -0.555 175.668 176.094 0.215 0.000 1.024 411 V CA -0.533 61.873 62.300 0.177 0.000 0.861 411 V CB 1.431 33.325 31.823 0.119 0.000 0.985 411 V HN 0.654 nan 8.190 nan 0.000 0.436 412 V N 6.399 126.424 119.914 0.185 0.000 2.350 412 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 412 V C -0.128 176.064 176.094 0.163 0.000 1.014 412 V CA -0.377 62.069 62.300 0.242 0.000 0.831 412 V CB 1.611 33.558 31.823 0.207 0.000 1.000 412 V HN 0.701 nan 8.190 nan 0.000 0.433 413 I N 4.178 124.850 120.570 0.171 0.000 2.312 413 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 413 I C 0.654 176.856 176.117 0.141 0.000 1.031 413 I CA 0.082 61.425 61.300 0.072 0.000 1.293 413 I CB 1.034 39.075 38.000 0.067 0.000 1.403 413 I HN 0.682 nan 8.210 nan 0.000 0.484 414 C N 3.199 122.583 119.300 0.140 0.000 3.188 414 C HA 0.200 4.659 4.460 -0.000 0.000 0.315 414 C C 0.939 175.989 174.990 0.100 0.000 1.285 414 C CA 0.242 59.322 59.018 0.104 0.000 1.729 414 C CB -0.044 27.770 27.740 0.124 0.000 2.257 414 C HN 0.737 nan 8.230 nan 0.000 0.645 415 T N 1.419 116.110 114.554 0.229 0.000 2.893 415 T HA 0.220 4.570 4.350 -0.000 0.000 0.293 415 T C 0.128 174.949 174.700 0.200 0.000 1.027 415 T CA -0.213 61.972 62.100 0.142 0.000 0.988 415 T CB 1.442 70.427 68.868 0.194 0.000 1.043 415 T HN 0.320 nan 8.240 nan 0.000 0.461 416 E N 1.589 121.743 120.200 -0.075 0.000 2.303 416 E HA -0.005 4.345 4.350 -0.000 0.000 0.211 416 E C -0.863 175.667 176.600 -0.117 0.000 1.223 416 E CA -0.581 55.801 56.400 -0.031 0.000 1.344 416 E CB -0.286 29.360 29.700 -0.091 0.000 1.299 416 E HN 0.618 nan 8.360 nan 0.000 0.441 417 W N 1.424 122.648 121.300 -0.126 0.000 2.257 417 W HA 0.015 4.675 4.660 -0.000 0.000 0.337 417 W C 1.074 177.389 176.519 -0.339 0.000 1.321 417 W CA -0.357 56.774 57.345 -0.356 0.000 1.267 417 W CB 0.545 29.574 29.460 -0.719 0.000 1.187 417 W HN 0.086 nan 8.180 nan 0.000 0.565 418 D N 2.435 122.863 120.400 0.046 0.000 2.221 418 D HA -0.216 4.424 4.640 -0.000 0.000 0.204 418 D C 2.211 178.516 176.300 0.009 0.000 0.982 418 D CA 1.722 55.740 54.000 0.030 0.000 0.857 418 D CB -0.223 40.605 40.800 0.048 0.000 0.934 418 D HN 0.540 nan 8.370 nan 0.000 0.475 419 M N -1.688 117.861 119.600 -0.084 0.000 2.394 419 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 419 M C 1.352 177.687 176.300 0.058 0.000 1.073 419 M CA 1.007 56.272 55.300 -0.059 0.000 1.111 419 M CB -0.349 32.177 32.600 -0.123 0.000 1.401 419 M HN -0.224 nan 8.290 nan 0.000 0.448 420 F N 1.482 121.517 119.950 0.142 0.000 2.186 420 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 420 F C 2.904 178.814 175.800 0.183 0.000 1.090 420 F CA 1.221 59.302 58.000 0.135 0.000 1.307 420 F CB -1.425 37.688 39.000 0.189 0.000 1.019 420 F HN 0.162 nan 8.300 nan 0.000 0.489 421 K N 0.229 120.834 120.400 0.341 0.000 2.280 421 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 421 K C 1.490 178.244 176.600 0.257 0.000 1.047 421 K CA 1.150 57.607 56.287 0.282 0.000 0.942 421 K CB -0.450 32.158 32.500 0.179 0.000 0.739 421 K HN 0.259 nan 8.250 nan 0.000 0.457 422 E N 0.158 120.466 120.200 0.180 0.000 2.479 422 E HA 0.181 4.531 4.350 -0.000 0.000 0.193 422 E C 0.496 177.143 176.600 0.078 0.000 1.049 422 E CA -0.073 56.401 56.400 0.122 0.000 0.870 422 E CB -0.157 29.592 29.700 0.082 0.000 0.944 422 E HN 0.447 nan 8.360 nan 0.000 0.492 423 L N 1.518 122.735 121.223 -0.009 0.000 2.473 423 L HA 0.023 4.363 4.340 -0.000 0.000 0.268 423 L C 0.814 177.570 176.870 -0.189 0.000 1.215 423 L CA -0.093 54.606 54.840 -0.234 0.000 0.823 423 L CB 0.259 41.897 42.059 -0.701 0.000 1.099 423 L HN -0.136 nan 8.230 nan 0.000 0.483 424 D N 0.621 121.033 120.400 0.021 0.000 2.453 424 D HA 0.047 4.687 4.640 -0.000 0.000 0.223 424 D C 0.485 176.833 176.300 0.080 0.000 1.183 424 D CA 0.134 54.185 54.000 0.086 0.000 0.933 424 D CB 0.268 41.117 40.800 0.081 0.000 1.038 424 D HN 0.272 nan 8.370 nan 0.000 0.513 425 Y N 1.162 121.583 120.300 0.200 0.000 2.457 425 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 425 Y C 2.376 178.499 175.900 0.371 0.000 1.125 425 Y CA 0.419 58.675 58.100 0.259 0.000 1.254 425 Y CB 0.420 38.954 38.460 0.123 0.000 1.012 425 Y HN 0.288 nan 8.280 nan 0.000 0.555 426 E N 0.120 120.527 120.200 0.346 0.000 2.072 426 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 426 E C 2.091 178.807 176.600 0.192 0.000 0.985 426 E CA 1.116 57.653 56.400 0.229 0.000 0.801 426 E CB -0.340 29.438 29.700 0.130 0.000 0.750 426 E HN 0.514 nan 8.360 nan 0.000 0.452 427 R N 0.278 120.868 120.500 0.149 0.000 2.073 427 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 427 R C 2.510 178.902 176.300 0.153 0.000 1.134 427 R CA 1.772 57.926 56.100 0.090 0.000 0.952 427 R CB -0.454 29.839 30.300 -0.011 0.000 0.850 427 R HN 0.327 nan 8.270 nan 0.000 0.433 428 I N 0.196 120.923 120.570 0.263 0.000 2.163 428 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 428 I C 2.727 179.013 176.117 0.280 0.000 1.085 428 I CA 1.561 63.041 61.300 0.300 0.000 1.347 428 I CB -0.665 37.538 38.000 0.339 0.000 1.044 428 I HN 0.407 nan 8.210 nan 0.000 0.408 429 H N 1.957 121.168 119.070 0.236 0.000 2.352 429 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 429 H C 2.170 177.435 175.328 -0.105 0.000 1.097 429 H CA 1.827 57.801 56.048 -0.123 0.000 1.311 429 H CB 0.156 29.649 29.762 -0.449 0.000 1.377 429 H HN 0.278 nan 8.280 nan 0.000 0.504 430 K N 0.365 120.774 120.400 0.015 0.000 2.103 430 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 430 K C 2.039 178.583 176.600 -0.093 0.000 1.048 430 K CA 1.423 57.687 56.287 -0.038 0.000 0.930 430 K CB 0.101 32.608 32.500 0.011 0.000 0.716 430 K HN 0.238 nan 8.250 nan 0.000 0.444 431 K N -0.311 120.053 120.400 -0.060 0.000 2.358 431 K HA 0.183 4.503 4.320 -0.000 0.000 0.197 431 K C 0.369 176.919 176.600 -0.084 0.000 1.025 431 K CA -0.162 56.090 56.287 -0.060 0.000 1.104 431 K CB 0.396 32.884 32.500 -0.020 0.000 0.855 431 K HN 0.104 nan 8.250 nan 0.000 0.531 432 M N 1.290 120.816 119.600 -0.125 0.000 2.228 432 M HA 0.183 4.663 4.480 -0.000 0.000 0.326 432 M C 0.221 176.398 176.300 -0.205 0.000 1.122 432 M CA -0.257 54.963 55.300 -0.134 0.000 1.161 432 M CB 0.689 33.231 32.600 -0.098 0.000 1.437 432 M HN -0.051 nan 8.290 nan 0.000 0.465 433 L N 1.679 122.767 121.223 -0.226 0.000 2.466 433 L HA 0.279 4.619 4.340 -0.000 0.000 0.257 433 L C 0.029 176.783 176.870 -0.194 0.000 1.189 433 L CA -0.461 54.218 54.840 -0.268 0.000 0.813 433 L CB 0.292 42.042 42.059 -0.515 0.000 1.118 433 L HN 0.475 nan 8.230 nan 0.000 0.471 434 K N 1.704 122.034 120.400 -0.117 0.000 2.324 434 K HA 0.510 4.830 4.320 -0.000 0.000 0.253 434 K C -2.280 174.378 176.600 0.097 0.000 0.932 434 K CA -1.723 54.529 56.287 -0.058 0.000 0.799 434 K CB 1.227 33.668 32.500 -0.098 0.000 1.154 434 K HN 0.358 nan 8.250 nan 0.000 0.425 435 P HA 0.288 nan 4.420 nan 0.000 0.274 435 P C -0.998 176.269 177.300 -0.054 0.000 1.231 435 P CA -0.559 62.530 63.100 -0.019 0.000 0.790 435 P CB 0.723 32.372 31.700 -0.085 0.000 0.951 436 A N 2.366 125.069 122.820 -0.196 0.000 2.274 436 A HA 0.616 4.936 4.320 -0.000 0.000 0.309 436 A C -0.767 176.765 177.584 -0.087 0.000 1.226 436 A CA -0.499 51.511 52.037 -0.045 0.000 0.853 436 A CB -0.102 18.802 19.000 -0.161 0.000 1.146 436 A HN 0.409 nan 8.150 nan 0.000 0.518 437 F N 1.337 121.368 119.950 0.134 0.000 2.492 437 F HA 0.634 5.161 4.527 -0.000 0.000 0.327 437 F C 0.175 175.908 175.800 -0.112 0.000 1.079 437 F CA -0.587 57.369 58.000 -0.073 0.000 0.967 437 F CB 1.887 40.761 39.000 -0.210 0.000 1.169 437 F HN 0.334 nan 8.300 nan 0.000 0.472 438 I N 2.913 123.358 120.570 -0.207 0.000 2.436 438 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 438 I C -1.346 174.491 176.117 -0.466 0.000 1.010 438 I CA -0.571 60.571 61.300 -0.263 0.000 1.098 438 I CB 1.555 39.309 38.000 -0.410 0.000 1.266 438 I HN 0.370 nan 8.210 nan 0.000 0.434 439 F N 3.814 123.783 119.950 0.032 0.000 2.347 439 F HA 0.254 4.781 4.527 -0.000 0.000 0.366 439 F C 0.308 176.225 175.800 0.196 0.000 1.107 439 F CA -0.751 57.287 58.000 0.063 0.000 1.058 439 F CB 0.811 39.744 39.000 -0.111 0.000 1.236 439 F HN 0.357 nan 8.300 nan 0.000 0.456 440 D N 2.766 123.333 120.400 0.279 0.000 2.393 440 D HA 0.175 4.815 4.640 -0.000 0.000 0.232 440 D C 1.099 177.548 176.300 0.247 0.000 1.192 440 D CA 0.006 54.137 54.000 0.217 0.000 0.882 440 D CB 1.369 42.238 40.800 0.115 0.000 1.038 440 D HN 0.730 nan 8.370 nan 0.000 0.499 441 G N 3.325 112.218 108.800 0.155 0.000 2.985 441 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 441 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 441 G C 1.174 175.967 174.900 -0.178 0.000 1.165 441 G CA -0.094 44.834 45.100 -0.287 0.000 0.776 441 G HN 0.312 nan 8.290 nan 0.000 0.541 442 R N -0.478 120.005 120.500 -0.028 0.000 2.541 442 R HA 0.187 4.527 4.340 -0.000 0.000 0.332 442 R C 0.518 176.826 176.300 0.014 0.000 0.951 442 R CA -0.485 55.605 56.100 -0.017 0.000 1.136 442 R CB 0.290 30.603 30.300 0.022 0.000 1.449 442 R HN 0.106 nan 8.270 nan 0.000 0.531 443 R N 0.278 120.803 120.500 0.042 0.000 3.651 443 R HA -0.102 4.238 4.340 -0.000 0.000 0.292 443 R C 1.064 177.400 176.300 0.059 0.000 1.161 443 R CA 1.042 57.172 56.100 0.052 0.000 0.787 443 R CB -2.918 27.393 30.300 0.019 0.000 1.249 443 R HN 0.283 nan 8.270 nan 0.000 0.476 444 V N -3.346 116.620 119.914 0.086 0.000 3.406 444 V HA 0.106 4.226 4.120 -0.000 0.000 0.263 444 V C 1.706 177.862 176.094 0.104 0.000 1.172 444 V CA 0.967 63.326 62.300 0.099 0.000 1.140 444 V CB -0.074 31.839 31.823 0.149 0.000 0.784 444 V HN 0.257 nan 8.190 nan 0.000 0.467 445 L N 0.582 121.866 121.223 0.102 0.000 2.685 445 L HA 0.376 4.715 4.340 -0.000 0.000 0.233 445 L C -0.051 176.909 176.870 0.150 0.000 1.173 445 L CA -0.294 54.598 54.840 0.085 0.000 0.961 445 L CB -0.426 41.618 42.059 -0.025 0.000 1.217 445 L HN 0.225 nan 8.230 nan 0.000 0.478 446 D N 1.287 121.739 120.400 0.086 0.000 2.458 446 D HA 0.262 4.901 4.640 -0.000 0.000 0.243 446 D C 1.316 177.611 176.300 -0.008 0.000 1.146 446 D CA 1.411 55.395 54.000 -0.027 0.000 0.877 446 D CB 1.178 41.947 40.800 -0.051 0.000 1.176 446 D HN 0.305 nan 8.370 nan 0.000 0.461 447 G N 1.598 110.367 108.800 -0.052 0.000 2.199 447 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 447 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 447 G C 0.753 175.679 174.900 0.044 0.000 0.982 447 G CA -0.041 45.055 45.100 -0.007 0.000 0.632 447 G HN 0.428 nan 8.290 nan 0.000 0.529 448 L N 0.754 122.036 121.223 0.097 0.000 2.640 448 L HA 0.388 4.728 4.340 -0.000 0.000 0.230 448 L C 1.937 178.856 176.870 0.082 0.000 1.123 448 L CA 0.423 55.304 54.840 0.068 0.000 0.900 448 L CB -0.458 41.607 42.059 0.010 0.000 1.146 448 L HN 0.449 nan 8.230 nan 0.000 0.484 449 H N -0.403 118.630 119.070 -0.062 0.000 2.357 449 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 449 H C 1.342 176.642 175.328 -0.046 0.000 1.082 449 H CA 1.202 57.211 56.048 -0.066 0.000 1.342 449 H CB 0.450 30.183 29.762 -0.048 0.000 1.389 449 H HN 0.384 nan 8.280 nan 0.000 0.511 450 N N 1.044 119.802 118.700 0.096 0.000 2.084 450 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 450 N C 1.871 177.393 175.510 0.019 0.000 1.030 450 N CA 1.095 54.170 53.050 0.042 0.000 0.849 450 N CB -0.286 38.220 38.487 0.032 0.000 1.012 450 N HN 0.453 nan 8.380 nan 0.000 0.423 451 E N 0.862 121.075 120.200 0.022 0.000 2.077 451 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 451 E C 2.148 178.758 176.600 0.017 0.000 0.989 451 E CA 0.613 57.025 56.400 0.020 0.000 0.800 451 E CB -0.308 29.412 29.700 0.033 0.000 0.746 451 E HN 0.294 nan 8.360 nan 0.000 0.452 452 L N 0.467 121.682 121.223 -0.013 0.000 2.056 452 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 452 L C 2.504 179.409 176.870 0.059 0.000 1.078 452 L CA 1.239 56.086 54.840 0.012 0.000 0.749 452 L CB -0.370 41.554 42.059 -0.225 0.000 0.901 452 L HN 0.166 nan 8.230 nan 0.000 0.433 453 Q N -0.673 119.117 119.800 -0.016 0.000 2.124 453 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 453 Q C 2.181 178.147 176.000 -0.057 0.000 0.977 453 Q CA 2.054 57.837 55.803 -0.033 0.000 0.850 453 Q CB -0.201 28.520 28.738 -0.028 0.000 0.901 453 Q HN 0.474 nan 8.270 nan 0.000 0.429 454 T N 1.087 115.616 114.554 -0.043 0.000 2.777 454 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 454 T C 1.815 176.448 174.700 -0.112 0.000 1.040 454 T CA 0.894 62.959 62.100 -0.058 0.000 1.141 454 T CB -0.160 68.690 68.868 -0.029 0.000 0.868 454 T HN 0.208 nan 8.240 nan 0.000 0.444 455 I N 0.505 121.002 120.570 -0.122 0.000 2.335 455 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 455 I C 2.134 177.861 176.117 -0.651 0.000 1.129 455 I CA 1.429 62.562 61.300 -0.278 0.000 1.402 455 I CB -0.257 37.665 38.000 -0.129 0.000 1.069 455 I HN 0.533 nan 8.210 nan 0.000 0.424 456 G N -0.615 107.887 108.800 -0.497 0.000 2.273 456 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.162 456 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.162 456 G C 0.194 174.893 174.900 -0.334 0.000 1.006 456 G CA -0.731 44.088 45.100 -0.468 0.000 0.704 456 G HN 0.137 nan 8.290 nan 0.000 0.487 457 F N 1.621 121.429 119.950 -0.237 0.000 2.506 457 F HA 0.433 4.960 4.527 -0.000 0.000 0.351 457 F C 1.136 176.785 175.800 -0.252 0.000 1.136 457 F CA 0.345 58.245 58.000 -0.167 0.000 1.298 457 F CB 0.797 39.695 39.000 -0.170 0.000 1.145 457 F HN 0.113 nan 8.300 nan 0.000 0.593 458 Q N 3.673 123.371 119.800 -0.170 0.000 2.349 458 Q HA 0.379 4.719 4.340 -0.000 0.000 0.254 458 Q C -1.190 174.677 176.000 -0.221 0.000 0.980 458 Q CA -0.801 54.852 55.803 -0.249 0.000 0.924 458 Q CB 0.804 29.265 28.738 -0.461 0.000 1.209 458 Q HN 0.604 nan 8.270 nan 0.000 0.445 459 I N 3.683 124.119 120.570 -0.224 0.000 2.354 459 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 459 I C -1.173 174.784 176.117 -0.267 0.000 0.989 459 I CA -0.001 61.094 61.300 -0.342 0.000 1.188 459 I CB 1.346 39.031 38.000 -0.524 0.000 1.342 459 I HN 0.648 nan 8.210 nan 0.000 0.457 460 E N 4.547 124.594 120.200 -0.254 0.000 2.266 460 E HA 0.566 4.915 4.350 -0.000 0.000 0.268 460 E C -1.075 175.566 176.600 0.068 0.000 0.879 460 E CA -0.906 55.459 56.400 -0.059 0.000 0.762 460 E CB 2.263 31.954 29.700 -0.015 0.000 1.199 460 E HN 0.594 nan 8.360 nan 0.000 0.422 461 T N 1.332 115.984 114.554 0.165 0.000 2.883 461 T HA 0.428 4.778 4.350 -0.000 0.000 0.301 461 T C -0.759 174.055 174.700 0.190 0.000 1.158 461 T CA -0.612 61.615 62.100 0.212 0.000 1.007 461 T CB 0.870 69.869 68.868 0.219 0.000 1.186 461 T HN 0.358 nan 8.240 nan 0.000 0.499 462 I N 2.782 123.454 120.570 0.171 0.000 2.683 462 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 462 I C 1.561 177.717 176.117 0.066 0.000 1.175 462 I CA 1.402 62.766 61.300 0.105 0.000 1.429 462 I CB 0.609 38.622 38.000 0.022 0.000 1.371 462 I HN 1.062 nan 8.210 nan 0.000 0.569 463 G N 3.255 112.089 108.800 0.057 0.000 2.136 463 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 463 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 463 G C 0.004 174.927 174.900 0.038 0.000 0.989 463 G CA 0.290 45.413 45.100 0.039 0.000 0.682 463 G HN 0.927 nan 8.290 nan 0.000 0.522 464 K N 0.046 120.480 120.400 0.056 0.000 2.507 464 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 464 K C -0.042 176.598 176.600 0.065 0.000 0.943 464 K CA -0.047 56.270 56.287 0.050 0.000 0.794 464 K CB 1.252 33.782 32.500 0.050 0.000 1.188 464 K HN 0.652 nan 8.250 nan 0.000 0.428 465 K N 2.003 122.433 120.400 0.051 0.000 2.401 465 K HA 0.333 4.653 4.320 -0.000 0.000 0.278 465 K C 0.110 176.746 176.600 0.060 0.000 1.018 465 K CA -0.253 56.065 56.287 0.052 0.000 0.981 465 K CB 0.564 33.087 32.500 0.039 0.000 0.933 465 K HN 0.434 nan 8.250 nan 0.000 0.477 466 V N 0.000 119.951 119.914 0.061 0.000 2.409 466 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 466 V CA 0.000 62.335 62.300 0.058 0.000 1.235 466 V CB 0.000 31.861 31.823 0.063 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556