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 2gj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cDENSPYRTI TGDcNNRRSP ALGAANRALA RWLPAEYEDG LALPFGWTQR DATA SEQUENCE KTRNGFRVPL AREVSNKIVG YLDEEGVLDQ NRSLLFMQWG QIVDHDLDFA DATA SEQUENCE PETELGSNEH SKTQcEEYcI QGDNcFPIMF PKNDPKLKTQ GKcMPFFRAG DATA SEQUENCE FVCPTYQSLA REQINAVTSF LDASLVYGSE PSLASRLRNL SSPLGLMAVN DATA SEQUENCE QEAWDHGLAY LPFNNKKPSP cEFINTTARV PcFLAGDFRA SEQILLATAH DATA SEQUENCE TLLLREHNRL ARELKKLNPH WNGEKLYQEA RKILGAFIQI ITFRDYLPIV DATA SEQUENCE LGXSEMQKWI PPYQGYNNSV DPRISNVFTF AFRFGHMEVP STVSRLDENY DATA SEQUENCE QPWGPEAELP LHTLFFNTWR IIKDGGIDPL VRGLLAKKSK LMNQDKMVTS DATA SEQUENCE ELRNKLFQPT HKHGFDLAAI NLQRCRDHGM PGYNSWRGFc GLSQPKTLKG DATA SEQUENCE LQTVLKNKIL AKKLMDLYKT PDNIDIWIGG NAEPMVERGR VGPLLAcLLG DATA SEQUENCE RQFQQIRDGD RFWWENPGVF TEKQRDSLQK VSFSRLIcDN THITKVPXLH DATA SEQUENCE AFQANNYPHD FVDcSTVDKL DLSPWASREN 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 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.112 174.090 0.037 0.000 1.270 1 c CA 0.000 56.356 56.329 0.044 0.000 1.963 1 c CB 0.000 42.541 42.510 0.052 0.000 2.134 2 D N 0.529 120.951 120.400 0.038 0.000 2.348 2 D HA 0.006 4.610 4.640 -0.060 0.000 0.216 2 D C 1.454 177.770 176.300 0.026 0.000 0.970 2 D CA 1.095 55.112 54.000 0.030 0.000 0.889 2 D CB 0.174 40.992 40.800 0.030 0.000 0.912 2 D HN 0.793 nan 8.370 nan 0.000 0.524 3 E N -1.149 119.071 120.200 0.034 0.000 4.145 3 E HA -0.289 4.025 4.350 -0.060 0.000 0.296 3 E C 0.097 176.704 176.600 0.012 0.000 0.666 3 E CA 1.641 58.056 56.400 0.026 0.000 1.214 3 E CB -1.225 28.486 29.700 0.019 0.000 1.679 3 E HN 0.326 nan 8.360 nan 0.000 0.406 4 N N -1.195 117.508 118.700 0.006 0.000 2.217 4 N HA 0.158 4.861 4.740 -0.060 0.000 0.239 4 N C -1.476 174.015 175.510 -0.030 0.000 1.330 4 N CA 0.567 53.608 53.050 -0.015 0.000 0.838 4 N CB 1.272 39.745 38.487 -0.023 0.000 1.287 4 N HN 0.115 nan 8.380 nan 0.000 0.498 5 S N 1.067 116.762 115.700 -0.007 0.000 2.549 5 S HA 0.177 4.611 4.470 -0.060 0.000 0.283 5 S C -1.593 172.964 174.600 -0.072 0.000 1.320 5 S CA -0.853 57.322 58.200 -0.042 0.000 1.058 5 S CB 0.705 63.913 63.200 0.014 0.000 0.882 5 S HN 0.056 nan 8.310 nan 0.000 0.498 6 P HA 0.183 nan 4.420 nan 0.000 0.249 6 P C -1.068 176.005 177.300 -0.380 0.000 1.229 6 P CA 0.441 63.316 63.100 -0.376 0.000 0.788 6 P CB -0.026 31.257 31.700 -0.694 0.000 1.072 7 Y N -0.500 119.761 120.300 -0.065 0.000 2.468 7 Y HA 0.455 4.965 4.550 -0.066 0.000 0.342 7 Y C 1.129 176.671 175.900 -0.596 0.000 1.021 7 Y CA -1.544 56.375 58.100 -0.303 0.000 1.079 7 Y CB 1.091 39.423 38.460 -0.213 0.000 1.226 7 Y HN -0.348 nan 8.280 nan 0.000 0.460 8 R N 0.385 120.455 120.500 -0.717 0.000 2.694 8 R HA 0.287 4.591 4.340 -0.060 0.000 0.268 8 R C 0.278 176.417 176.300 -0.267 0.000 1.061 8 R CA -0.154 55.510 56.100 -0.727 0.000 1.133 8 R CB 0.216 30.171 30.300 -0.574 0.000 1.020 8 R HN 0.805 nan 8.270 nan 0.000 0.475 9 T N -1.232 113.229 114.554 -0.154 0.000 2.754 9 T HA 0.143 4.457 4.350 -0.060 0.000 0.286 9 T C 1.499 176.193 174.700 -0.010 0.000 0.997 9 T CA -0.848 61.228 62.100 -0.039 0.000 0.982 9 T CB 0.613 69.489 68.868 0.014 0.000 1.027 9 T HN 0.291 nan 8.240 nan 0.000 0.529 10 I N 1.412 122.000 120.570 0.029 0.000 2.406 10 I HA -0.079 4.055 4.170 -0.060 0.000 0.249 10 I C 2.790 178.962 176.117 0.091 0.000 1.122 10 I CA 1.727 63.065 61.300 0.064 0.000 1.431 10 I CB -1.537 36.505 38.000 0.071 0.000 1.087 10 I HN 0.961 nan 8.210 nan 0.000 0.424 11 T N -2.261 112.344 114.554 0.086 0.000 3.088 11 T HA 0.206 4.520 4.350 -0.060 0.000 0.259 11 T C 1.602 176.390 174.700 0.148 0.000 1.122 11 T CA 0.770 62.932 62.100 0.103 0.000 1.095 11 T CB 0.239 69.155 68.868 0.080 0.000 0.930 11 T HN 0.452 nan 8.240 nan 0.000 0.508 12 G N 1.200 110.108 108.800 0.179 0.000 2.175 12 G HA2 -0.199 3.724 3.960 -0.060 0.000 0.244 12 G HA3 -0.199 3.724 3.960 -0.060 0.000 0.244 12 G C -0.224 174.858 174.900 0.302 0.000 0.982 12 G CA 0.004 45.299 45.100 0.324 0.000 0.641 12 G HN 0.597 nan 8.290 nan 0.000 0.527 13 D N -0.604 119.904 120.400 0.180 0.000 2.368 13 D HA 0.352 4.956 4.640 -0.060 0.000 0.240 13 D C 1.451 177.835 176.300 0.140 0.000 1.169 13 D CA 1.037 55.130 54.000 0.154 0.000 0.906 13 D CB 0.987 41.849 40.800 0.104 0.000 1.187 13 D HN 0.682 nan 8.370 nan 0.000 0.435 14 c N 0.607 119.290 118.600 0.138 0.000 4.784 14 c HA -0.172 4.362 4.570 -0.060 0.000 0.261 14 c C 2.013 176.194 174.090 0.151 0.000 1.492 14 c CA 0.133 56.537 56.329 0.125 0.000 1.622 14 c CB -2.507 40.063 42.510 0.100 0.000 1.855 14 c HN 0.788 nan 8.230 nan 0.000 0.662 15 N N 1.840 120.640 118.700 0.167 0.000 2.080 15 N HA -0.103 4.601 4.740 -0.060 0.000 0.189 15 N C 0.424 176.003 175.510 0.115 0.000 1.036 15 N CA 1.369 54.494 53.050 0.124 0.000 0.846 15 N CB -0.136 38.300 38.487 -0.084 0.000 1.015 15 N HN 0.797 nan 8.380 nan 0.000 0.423 16 N N 0.886 119.706 118.700 0.200 0.000 2.419 16 N HA 0.078 4.782 4.740 -0.060 0.000 0.264 16 N C 0.679 176.281 175.510 0.153 0.000 1.031 16 N CA -0.107 53.073 53.050 0.216 0.000 0.951 16 N CB 0.931 39.567 38.487 0.249 0.000 1.101 16 N HN 0.167 nan 8.380 nan 0.000 0.488 17 R N 2.497 123.076 120.500 0.133 0.000 2.073 17 R HA 0.054 4.358 4.340 -0.060 0.000 0.229 17 R C 1.797 178.147 176.300 0.082 0.000 1.120 17 R CA 1.138 57.294 56.100 0.093 0.000 0.967 17 R CB 0.200 30.545 30.300 0.074 0.000 0.862 17 R HN 0.536 nan 8.270 nan 0.000 0.436 18 R N -0.664 119.888 120.500 0.086 0.000 2.148 18 R HA 0.047 4.351 4.340 -0.060 0.000 0.223 18 R C 0.555 176.898 176.300 0.072 0.000 1.088 18 R CA 0.765 56.906 56.100 0.067 0.000 0.985 18 R CB 0.215 30.549 30.300 0.057 0.000 0.880 18 R HN -0.069 nan 8.270 nan 0.000 0.451 19 S N 0.314 116.069 115.700 0.091 0.000 2.279 19 S HA 0.241 4.675 4.470 -0.060 0.000 0.176 19 S C -2.084 172.584 174.600 0.113 0.000 1.554 19 S CA -1.497 56.758 58.200 0.092 0.000 1.242 19 S CB 1.104 64.359 63.200 0.091 0.000 1.163 19 S HN -0.054 nan 8.310 nan 0.000 0.449 20 P HA -0.055 nan 4.420 nan 0.000 0.219 20 P C 1.022 178.400 177.300 0.130 0.000 1.146 20 P CA 0.898 64.067 63.100 0.116 0.000 0.808 20 P CB 0.094 31.848 31.700 0.090 0.000 0.779 21 A N -1.153 121.733 122.820 0.111 0.000 2.218 21 A HA 0.074 4.358 4.320 -0.060 0.000 0.209 21 A C 0.963 178.621 177.584 0.123 0.000 1.168 21 A CA -0.113 51.988 52.037 0.107 0.000 0.804 21 A CB -0.910 18.135 19.000 0.075 0.000 0.834 21 A HN 0.089 nan 8.150 nan 0.000 0.482 22 L N 0.799 122.110 121.223 0.147 0.000 2.615 22 L HA 0.368 4.672 4.340 -0.060 0.000 0.271 22 L C 1.427 178.399 176.870 0.171 0.000 1.183 22 L CA 1.539 56.469 54.840 0.151 0.000 0.933 22 L CB -0.342 41.824 42.059 0.178 0.000 1.199 22 L HN 0.652 nan 8.230 nan 0.000 0.487 23 G N 2.819 111.634 108.800 0.024 0.000 2.176 23 G HA2 -0.203 3.721 3.960 -0.060 0.000 0.253 23 G HA3 -0.203 3.721 3.960 -0.060 0.000 0.253 23 G C 0.524 175.345 174.900 -0.131 0.000 0.979 23 G CA 0.206 45.175 45.100 -0.218 0.000 0.641 23 G HN 1.084 nan 8.290 nan 0.000 0.530 24 A N 0.128 122.982 122.820 0.057 0.000 2.366 24 A HA 0.844 5.128 4.320 -0.060 0.000 0.249 24 A C 1.065 178.678 177.584 0.048 0.000 1.084 24 A CA 1.025 53.121 52.037 0.100 0.000 0.794 24 A CB 0.374 19.440 19.000 0.111 0.000 1.034 24 A HN 2.085 nan 8.150 nan 0.000 0.491 25 A N 0.758 123.618 122.820 0.067 0.000 2.332 25 A HA 0.496 4.780 4.320 -0.060 0.000 0.258 25 A C 0.734 178.338 177.584 0.033 0.000 1.087 25 A CA 0.024 52.092 52.037 0.053 0.000 0.802 25 A CB -0.185 18.860 19.000 0.076 0.000 1.042 25 A HN 1.256 nan 8.150 nan 0.000 0.489 26 N N -0.453 118.258 118.700 0.018 0.000 2.776 26 N HA -0.121 4.583 4.740 -0.060 0.000 0.249 26 N C -0.368 175.133 175.510 -0.016 0.000 1.111 26 N CA 1.157 54.202 53.050 -0.008 0.000 0.711 26 N CB -0.751 37.730 38.487 -0.009 0.000 1.065 26 N HN 0.710 nan 8.380 nan 0.000 0.556 27 R N -0.121 120.374 120.500 -0.007 0.000 2.919 27 R HA 0.736 5.040 4.340 -0.060 0.000 0.260 27 R C 0.158 176.454 176.300 -0.008 0.000 1.067 27 R CA -0.447 55.649 56.100 -0.006 0.000 1.003 27 R CB 0.926 31.232 30.300 0.010 0.000 1.192 27 R HN 0.122 nan 8.270 nan 0.000 0.488 28 A N 1.446 124.267 122.820 0.001 0.000 2.462 28 A HA 0.253 4.537 4.320 -0.060 0.000 0.243 28 A C 0.340 177.933 177.584 0.016 0.000 1.076 28 A CA -0.273 51.771 52.037 0.012 0.000 0.773 28 A CB -0.026 18.991 19.000 0.028 0.000 1.010 28 A HN 0.553 nan 8.150 nan 0.000 0.493 29 L N 1.587 122.822 121.223 0.019 0.000 2.485 29 L HA 0.254 4.557 4.340 -0.060 0.000 0.275 29 L C 1.176 178.056 176.870 0.016 0.000 1.207 29 L CA -0.089 54.758 54.840 0.011 0.000 0.855 29 L CB 0.353 42.432 42.059 0.033 0.000 1.114 29 L HN 0.849 nan 8.230 nan 0.000 0.485 30 A N 5.032 127.848 122.820 -0.007 0.000 2.406 30 A HA 0.391 4.674 4.320 -0.060 0.000 0.243 30 A C 0.002 177.588 177.584 0.002 0.000 1.082 30 A CA -0.257 51.800 52.037 0.033 0.000 0.786 30 A CB 0.264 19.313 19.000 0.082 0.000 1.029 30 A HN 0.657 nan 8.150 nan 0.000 0.495 31 R N 1.006 121.570 120.500 0.106 0.000 2.360 31 R HA 0.153 4.456 4.340 -0.060 0.000 0.318 31 R C -0.418 176.067 176.300 0.307 0.000 0.950 31 R CA -0.411 55.771 56.100 0.138 0.000 0.837 31 R CB 0.942 31.327 30.300 0.142 0.000 1.165 31 R HN 0.957 nan 8.270 nan 0.000 0.458 32 W N 2.239 123.630 121.300 0.152 0.000 2.658 32 W HA 0.190 4.813 4.660 -0.062 0.000 0.263 32 W C 0.425 176.980 176.519 0.059 0.000 1.274 32 W CA 0.216 57.642 57.345 0.134 0.000 1.343 32 W CB 0.043 29.553 29.460 0.084 0.000 1.106 32 W HN 0.261 nan 8.180 nan 0.000 0.615 33 L N -0.142 121.209 121.223 0.213 0.000 2.393 33 L HA 0.377 4.681 4.340 -0.060 0.000 0.260 33 L C -2.141 174.748 176.870 0.031 0.000 1.002 33 L CA -2.150 52.686 54.840 -0.007 0.000 0.818 33 L CB 1.955 43.783 42.059 -0.384 0.000 1.369 33 L HN -0.514 nan 8.230 nan 0.000 0.412 34 P HA 0.084 nan 4.420 nan 0.000 0.267 34 P C -0.678 176.625 177.300 0.005 0.000 1.200 34 P CA -0.210 62.907 63.100 0.028 0.000 0.772 34 P CB 0.533 32.245 31.700 0.020 0.000 0.855 35 A N 2.431 125.263 122.820 0.019 0.000 2.425 35 A HA 0.143 4.427 4.320 -0.060 0.000 0.242 35 A C 0.081 177.596 177.584 -0.115 0.000 1.077 35 A CA -0.002 51.986 52.037 -0.080 0.000 0.781 35 A CB -0.120 18.841 19.000 -0.064 0.000 1.020 35 A HN 0.572 nan 8.150 nan 0.000 0.494 36 E N 0.628 120.691 120.200 -0.228 0.000 2.207 36 E HA 0.424 4.738 4.350 -0.060 0.000 0.250 36 E C -1.811 174.681 176.600 -0.180 0.000 0.890 36 E CA -0.008 56.369 56.400 -0.038 0.000 0.749 36 E CB 1.148 30.929 29.700 0.135 0.000 1.193 36 E HN 0.615 nan 8.360 nan 0.000 0.423 37 Y N 0.521 120.779 120.300 -0.070 0.000 2.549 37 Y HA 0.115 4.628 4.550 -0.061 0.000 0.339 37 Y C 1.538 176.986 175.900 -0.754 0.000 1.053 37 Y CA -0.859 57.022 58.100 -0.364 0.000 1.105 37 Y CB 1.369 39.672 38.460 -0.262 0.000 1.258 37 Y HN 0.486 nan 8.280 nan 0.000 0.478 38 E N 0.720 120.390 120.200 -0.884 0.000 2.118 38 E HA -0.236 4.078 4.350 -0.060 0.000 0.195 38 E C 0.302 176.696 176.600 -0.343 0.000 0.992 38 E CA 1.914 57.786 56.400 -0.881 0.000 0.804 38 E CB 0.103 29.493 29.700 -0.516 0.000 0.741 38 E HN 0.823 nan 8.360 nan 0.000 0.458 39 D N -1.992 118.261 120.400 -0.245 0.000 2.462 39 D HA 0.125 4.729 4.640 -0.060 0.000 0.221 39 D C 1.124 177.363 176.300 -0.101 0.000 1.173 39 D CA 0.496 54.403 54.000 -0.154 0.000 0.831 39 D CB 0.375 41.067 40.800 -0.181 0.000 1.001 39 D HN 0.299 nan 8.370 nan 0.000 0.499 40 G N 0.495 109.263 108.800 -0.053 0.000 2.257 40 G HA2 -0.355 3.569 3.960 -0.060 0.000 0.267 40 G HA3 -0.355 3.569 3.960 -0.060 0.000 0.267 40 G C 0.823 175.752 174.900 0.048 0.000 0.984 40 G CA 0.855 45.969 45.100 0.024 0.000 0.626 40 G HN 0.450 nan 8.290 nan 0.000 0.540 41 L N -2.175 119.000 121.223 -0.080 0.000 2.586 41 L HA 0.661 4.965 4.340 -0.060 0.000 0.204 41 L C 2.333 178.838 176.870 -0.608 0.000 1.053 41 L CA 1.205 55.927 54.840 -0.195 0.000 0.856 41 L CB 0.136 42.070 42.059 -0.209 0.000 1.192 41 L HN 0.504 nan 8.230 nan 0.000 0.484 42 A N -1.583 120.715 122.820 -0.869 0.000 2.442 42 A HA 0.298 4.582 4.320 -0.060 0.000 0.158 42 A C -0.186 176.759 177.584 -1.065 0.000 1.759 42 A CA -0.184 51.099 52.037 -1.256 0.000 1.304 42 A CB 0.325 18.864 19.000 -0.769 0.000 1.570 42 A HN 0.039 nan 8.150 nan 0.000 0.440 43 L N 2.513 123.304 121.223 -0.720 0.000 2.331 43 L HA 0.458 4.762 4.340 -0.060 0.000 0.278 43 L C -2.448 174.228 176.870 -0.324 0.000 1.106 43 L CA -2.034 52.406 54.840 -0.668 0.000 0.824 43 L CB 0.586 42.248 42.059 -0.662 0.000 1.142 43 L HN 0.065 nan 8.230 nan 0.000 0.443 44 P HA 0.142 nan 4.420 nan 0.000 0.277 44 P C -0.553 176.746 177.300 -0.002 0.000 1.240 44 P CA -0.364 62.718 63.100 -0.029 0.000 0.798 44 P CB 0.346 31.992 31.700 -0.089 0.000 0.979 45 F N 0.960 121.003 119.950 0.154 0.000 2.572 45 F HA 0.301 4.791 4.527 -0.061 0.000 0.370 45 F C 1.967 177.907 175.800 0.234 0.000 1.103 45 F CA 2.031 60.130 58.000 0.165 0.000 1.286 45 F CB -0.182 38.900 39.000 0.136 0.000 1.105 45 F HN 0.692 nan 8.300 nan 0.000 0.583 46 G N 2.757 111.804 108.800 0.411 0.000 2.195 46 G HA2 -0.287 3.637 3.960 -0.060 0.000 0.224 46 G HA3 -0.287 3.637 3.960 -0.060 0.000 0.224 46 G C 0.939 176.053 174.900 0.356 0.000 0.990 46 G CA 0.149 45.459 45.100 0.349 0.000 0.639 46 G HN 0.786 nan 8.290 nan 0.000 0.514 47 W N 1.564 122.911 121.300 0.079 0.000 2.408 47 W HA 0.115 4.739 4.660 -0.061 0.000 0.311 47 W C 0.182 176.712 176.519 0.017 0.000 1.190 47 W CA 1.846 59.174 57.345 -0.028 0.000 1.321 47 W CB -0.172 29.147 29.460 -0.235 0.000 1.143 47 W HN 0.188 nan 8.180 nan 0.000 0.501 48 T N 3.097 117.800 114.554 0.248 0.000 2.762 48 T HA 0.171 4.485 4.350 -0.060 0.000 0.303 48 T C -0.540 174.213 174.700 0.089 0.000 0.977 48 T CA -0.220 61.959 62.100 0.132 0.000 0.961 48 T CB 0.975 69.946 68.868 0.173 0.000 0.944 48 T HN -0.084 nan 8.240 nan 0.000 0.481 49 Q N 3.205 123.023 119.800 0.030 0.000 2.359 49 Q HA 0.358 4.662 4.340 -0.060 0.000 0.249 49 Q C 0.995 177.016 176.000 0.037 0.000 1.181 49 Q CA -0.032 55.791 55.803 0.033 0.000 0.897 49 Q CB 0.150 28.887 28.738 -0.001 0.000 1.424 49 Q HN 0.837 nan 8.270 nan 0.000 0.478 50 R N 0.078 120.612 120.500 0.057 0.000 1.626 50 R HA -0.008 4.296 4.340 -0.060 0.000 0.053 50 R C -0.701 175.637 176.300 0.063 0.000 0.775 50 R CA -0.085 56.044 56.100 0.048 0.000 3.200 50 R CB -0.457 29.864 30.300 0.035 0.000 0.763 50 R HN 0.120 nan 8.270 nan 0.000 0.571 51 K N 2.577 123.031 120.400 0.090 0.000 2.227 51 K HA 0.369 4.653 4.320 -0.060 0.000 0.280 51 K C -0.284 176.413 176.600 0.161 0.000 1.041 51 K CA 0.219 56.575 56.287 0.115 0.000 0.905 51 K CB 1.781 34.354 32.500 0.122 0.000 1.068 51 K HN 0.364 nan 8.250 nan 0.000 0.470 52 T N -0.019 114.621 114.554 0.143 0.000 2.897 52 T HA 0.354 4.668 4.350 -0.060 0.000 0.278 52 T C 0.014 174.825 174.700 0.184 0.000 0.981 52 T CA -0.953 61.232 62.100 0.141 0.000 0.973 52 T CB 1.471 70.368 68.868 0.048 0.000 1.092 52 T HN 0.509 nan 8.240 nan 0.000 0.543 53 R N 1.005 121.555 120.500 0.083 0.000 2.288 53 R HA 0.279 4.583 4.340 -0.060 0.000 0.326 53 R C -0.302 175.981 176.300 -0.028 0.000 0.959 53 R CA -0.389 55.638 56.100 -0.121 0.000 0.834 53 R CB -0.033 29.994 30.300 -0.454 0.000 1.157 53 R HN 0.839 nan 8.270 nan 0.000 0.470 54 N N 3.051 121.737 118.700 -0.024 0.000 2.714 54 N HA -0.215 4.488 4.740 -0.060 0.000 0.250 54 N C 0.536 175.998 175.510 -0.079 0.000 1.117 54 N CA 1.573 54.623 53.050 0.000 0.000 0.719 54 N CB -0.962 37.557 38.487 0.055 0.000 1.081 54 N HN 1.073 nan 8.380 nan 0.000 0.557 55 G N -2.116 106.587 108.800 -0.162 0.000 2.194 55 G HA2 -0.276 3.647 3.960 -0.060 0.000 0.236 55 G HA3 -0.276 3.647 3.960 -0.060 0.000 0.236 55 G C -0.111 174.396 174.900 -0.654 0.000 0.987 55 G CA 0.263 45.100 45.100 -0.438 0.000 0.635 55 G HN 0.358 nan 8.290 nan 0.000 0.520 56 F N 0.699 120.662 119.950 0.022 0.000 2.563 56 F HA 0.699 5.190 4.527 -0.060 0.000 0.316 56 F C 0.862 176.680 175.800 0.030 0.000 1.076 56 F CA -1.196 56.818 58.000 0.024 0.000 0.921 56 F CB 1.263 40.278 39.000 0.024 0.000 1.209 56 F HN -0.109 nan 8.300 nan 0.000 0.462 57 R N 1.210 121.842 120.500 0.221 0.000 2.590 57 R HA 0.381 4.684 4.340 -0.060 0.000 0.274 57 R C -0.673 175.699 176.300 0.120 0.000 1.061 57 R CA -0.520 55.666 56.100 0.144 0.000 1.081 57 R CB 0.756 31.115 30.300 0.099 0.000 0.984 57 R HN 0.548 nan 8.270 nan 0.000 0.448 58 V N 1.266 121.245 119.914 0.109 0.000 2.583 58 V HA 0.331 4.415 4.120 -0.060 0.000 0.287 58 V C -1.750 174.332 176.094 -0.020 0.000 1.051 58 V CA -1.906 60.434 62.300 0.066 0.000 1.010 58 V CB 0.643 32.546 31.823 0.133 0.000 0.988 58 V HN 0.681 nan 8.190 nan 0.000 0.478 59 P HA 0.316 nan 4.420 nan 0.000 0.274 59 P C -0.186 177.037 177.300 -0.129 0.000 1.231 59 P CA -0.551 62.430 63.100 -0.199 0.000 0.790 59 P CB 0.800 32.249 31.700 -0.419 0.000 0.951 60 L N 1.518 122.684 121.223 -0.095 0.000 2.525 60 L HA -0.027 4.277 4.340 -0.060 0.000 0.278 60 L C 2.015 178.839 176.870 -0.077 0.000 1.218 60 L CA -0.170 54.620 54.840 -0.082 0.000 0.878 60 L CB 0.054 42.072 42.059 -0.068 0.000 1.127 60 L HN 0.500 nan 8.230 nan 0.000 0.492 61 A N 3.602 126.369 122.820 -0.089 0.000 1.892 61 A HA -0.240 4.044 4.320 -0.060 0.000 0.218 61 A C 2.282 179.855 177.584 -0.018 0.000 1.188 61 A CA 1.994 53.995 52.037 -0.059 0.000 0.631 61 A CB -0.390 18.525 19.000 -0.141 0.000 0.822 61 A HN 0.868 nan 8.150 nan 0.000 0.447 62 R N 0.090 120.574 120.500 -0.027 0.000 2.148 62 R HA -0.058 4.246 4.340 -0.060 0.000 0.227 62 R C 1.949 178.273 176.300 0.040 0.000 1.103 62 R CA 1.854 57.975 56.100 0.036 0.000 0.983 62 R CB -0.477 29.880 30.300 0.095 0.000 0.874 62 R HN 0.698 nan 8.270 nan 0.000 0.451 63 E N -0.615 119.590 120.200 0.008 0.000 2.107 63 E HA -0.103 4.211 4.350 -0.060 0.000 0.191 63 E C 1.619 178.220 176.600 0.002 0.000 0.982 63 E CA 1.211 57.610 56.400 -0.001 0.000 0.809 63 E CB 0.170 29.853 29.700 -0.029 0.000 0.756 63 E HN 0.209 nan 8.360 nan 0.000 0.459 64 V N 0.549 120.462 119.914 -0.001 0.000 2.343 64 V HA -0.247 3.837 4.120 -0.060 0.000 0.247 64 V C 2.428 178.579 176.094 0.095 0.000 1.051 64 V CA 1.818 64.141 62.300 0.038 0.000 1.036 64 V CB -0.542 31.327 31.823 0.076 0.000 0.654 64 V HN 0.275 nan 8.190 nan 0.000 0.451 65 S N 0.538 116.300 115.700 0.104 0.000 2.353 65 S HA -0.243 4.191 4.470 -0.060 0.000 0.222 65 S C 1.950 176.608 174.600 0.098 0.000 1.035 65 S CA 2.081 60.358 58.200 0.129 0.000 1.025 65 S CB -0.452 62.815 63.200 0.112 0.000 0.902 65 S HN 0.667 nan 8.310 nan 0.000 0.440 66 N N 1.118 119.856 118.700 0.063 0.000 2.104 66 N HA -0.048 4.655 4.740 -0.060 0.000 0.190 66 N C 1.666 177.203 175.510 0.046 0.000 1.024 66 N CA 1.221 54.297 53.050 0.043 0.000 0.853 66 N CB -0.270 38.229 38.487 0.020 0.000 1.008 66 N HN 0.521 nan 8.380 nan 0.000 0.424 67 K N -0.440 119.986 120.400 0.044 0.000 2.262 67 K HA 0.213 4.496 4.320 -0.060 0.000 0.200 67 K C 1.409 178.042 176.600 0.054 0.000 1.049 67 K CA 0.442 56.752 56.287 0.039 0.000 0.979 67 K CB 0.603 33.115 32.500 0.020 0.000 0.773 67 K HN 0.121 nan 8.250 nan 0.000 0.474 68 I N -0.394 120.220 120.570 0.073 0.000 3.443 68 I HA -0.056 4.078 4.170 -0.060 0.000 0.277 68 I C 1.877 178.055 176.117 0.102 0.000 1.169 68 I CA 0.645 61.992 61.300 0.078 0.000 1.419 68 I CB -0.113 37.937 38.000 0.084 0.000 1.331 68 I HN -0.180 nan 8.210 nan 0.000 0.458 69 V N 1.379 121.375 119.914 0.138 0.000 2.951 69 V HA 0.140 4.224 4.120 -0.060 0.000 0.255 69 V C 1.386 177.613 176.094 0.222 0.000 1.088 69 V CA 0.710 63.121 62.300 0.185 0.000 1.109 69 V CB -0.731 31.242 31.823 0.250 0.000 0.724 69 V HN 0.373 nan 8.190 nan 0.000 0.471 70 G N -0.317 108.589 108.800 0.176 0.000 2.476 70 G HA2 0.526 4.450 3.960 -0.060 0.000 0.286 70 G HA3 0.526 4.450 3.960 -0.060 0.000 0.286 70 G C -0.993 174.061 174.900 0.256 0.000 1.177 70 G CA -0.148 45.048 45.100 0.160 0.000 0.870 70 G HN 0.497 nan 8.290 nan 0.000 0.528 71 Y N -1.626 118.705 120.300 0.052 0.000 2.662 71 Y HA 0.523 5.036 4.550 -0.061 0.000 0.334 71 Y C -0.393 175.533 175.900 0.043 0.000 1.185 71 Y CA -1.224 56.903 58.100 0.044 0.000 1.074 71 Y CB 0.843 39.331 38.460 0.047 0.000 1.330 71 Y HN 0.292 nan 8.280 nan 0.000 0.458 72 L N 0.075 121.359 121.223 0.102 0.000 2.445 72 L HA 0.203 4.507 4.340 -0.060 0.000 0.207 72 L C 0.058 176.988 176.870 0.101 0.000 1.053 72 L CA 0.228 55.074 54.840 0.010 0.000 0.841 72 L CB 0.247 42.327 42.059 0.035 0.000 1.074 72 L HN 0.654 nan 8.230 nan 0.000 0.479 73 D N 0.945 121.489 120.400 0.240 0.000 2.344 73 D HA 0.010 4.614 4.640 -0.060 0.000 0.253 73 D C 0.650 177.131 176.300 0.300 0.000 1.255 73 D CA 0.303 54.428 54.000 0.208 0.000 0.894 73 D CB 1.562 42.449 40.800 0.145 0.000 1.067 73 D HN -0.044 nan 8.370 nan 0.000 0.492 74 E N 2.319 122.656 120.200 0.229 0.000 2.435 74 E HA -0.037 4.277 4.350 -0.060 0.000 0.195 74 E C 0.208 176.905 176.600 0.161 0.000 1.029 74 E CA 0.077 56.630 56.400 0.256 0.000 0.865 74 E CB 0.009 29.816 29.700 0.177 0.000 0.833 74 E HN 0.623 nan 8.360 nan 0.000 0.510 75 E N -0.641 119.630 120.200 0.118 0.000 2.384 75 E HA 0.144 4.457 4.350 -0.060 0.000 0.266 75 E C 0.514 177.152 176.600 0.063 0.000 1.012 75 E CA 0.692 57.141 56.400 0.081 0.000 0.901 75 E CB 0.146 29.885 29.700 0.065 0.000 0.967 75 E HN 0.290 nan 8.360 nan 0.000 0.435 76 G N 2.958 111.790 108.800 0.053 0.000 2.162 76 G HA2 -0.290 3.634 3.960 -0.060 0.000 0.260 76 G HA3 -0.290 3.634 3.960 -0.060 0.000 0.260 76 G C 0.641 175.557 174.900 0.026 0.000 0.976 76 G CA 0.258 45.379 45.100 0.036 0.000 0.655 76 G HN 0.555 nan 8.290 nan 0.000 0.533 77 V N 0.782 120.718 119.914 0.038 0.000 3.541 77 V HA 0.376 4.460 4.120 -0.060 0.000 0.267 77 V C 1.527 177.650 176.094 0.049 0.000 1.213 77 V CA 0.596 62.907 62.300 0.019 0.000 1.149 77 V CB -0.151 31.686 31.823 0.024 0.000 0.822 77 V HN 0.414 nan 8.190 nan 0.000 0.462 78 L N 0.845 122.107 121.223 0.065 0.000 2.439 78 L HA 0.272 4.576 4.340 -0.060 0.000 0.269 78 L C 0.282 177.194 176.870 0.070 0.000 1.179 78 L CA -0.092 54.796 54.840 0.080 0.000 0.828 78 L CB 0.223 42.332 42.059 0.084 0.000 1.106 78 L HN 0.081 nan 8.230 nan 0.000 0.467 79 D N 2.132 122.583 120.400 0.086 0.000 2.339 79 D HA 0.002 4.606 4.640 -0.060 0.000 0.256 79 D C 0.659 176.990 176.300 0.052 0.000 1.214 79 D CA -0.103 53.938 54.000 0.068 0.000 0.877 79 D CB 1.236 42.093 40.800 0.094 0.000 1.111 79 D HN 0.405 nan 8.370 nan 0.000 0.478 80 Q N 2.541 122.360 119.800 0.032 0.000 2.436 80 Q HA -0.076 4.227 4.340 -0.060 0.000 0.209 80 Q C 0.457 176.467 176.000 0.017 0.000 0.965 80 Q CA 0.596 56.416 55.803 0.030 0.000 0.910 80 Q CB 0.131 28.883 28.738 0.023 0.000 0.980 80 Q HN 0.372 nan 8.270 nan 0.000 0.491 81 N N 0.405 119.101 118.700 -0.008 0.000 2.451 81 N HA 0.067 4.770 4.740 -0.060 0.000 0.271 81 N C -1.198 174.266 175.510 -0.076 0.000 1.410 81 N CA -0.033 52.996 53.050 -0.034 0.000 0.884 81 N CB 0.555 39.011 38.487 -0.052 0.000 1.332 81 N HN -0.140 nan 8.380 nan 0.000 0.498 82 R N 0.296 120.774 120.500 -0.037 0.000 2.533 82 R HA 0.314 4.618 4.340 -0.060 0.000 0.288 82 R C -0.348 176.025 176.300 0.121 0.000 1.039 82 R CA -0.494 55.581 56.100 -0.041 0.000 0.909 82 R CB 1.182 31.366 30.300 -0.193 0.000 1.195 82 R HN 0.268 nan 8.270 nan 0.000 0.438 83 S N 1.797 117.602 115.700 0.175 0.000 2.608 83 S HA 0.190 4.624 4.470 -0.060 0.000 0.261 83 S C 1.466 176.222 174.600 0.260 0.000 1.314 83 S CA -0.736 57.579 58.200 0.192 0.000 0.992 83 S CB 0.777 64.070 63.200 0.155 0.000 0.935 83 S HN 0.664 nan 8.310 nan 0.000 0.564 84 L N 0.192 121.537 121.223 0.203 0.000 2.127 84 L HA -0.079 4.224 4.340 -0.060 0.000 0.211 84 L C 2.349 179.341 176.870 0.204 0.000 1.089 84 L CA 1.199 56.153 54.840 0.190 0.000 0.757 84 L CB -0.554 41.587 42.059 0.138 0.000 0.899 84 L HN 0.811 nan 8.230 nan 0.000 0.434 85 L N -0.676 120.663 121.223 0.194 0.000 2.187 85 L HA -0.271 4.033 4.340 -0.060 0.000 0.213 85 L C 2.188 179.297 176.870 0.397 0.000 1.100 85 L CA 1.653 56.594 54.840 0.169 0.000 0.765 85 L CB -0.662 41.379 42.059 -0.030 0.000 0.904 85 L HN 0.230 nan 8.230 nan 0.000 0.437 86 F N -0.567 119.606 119.950 0.371 0.000 2.102 86 F HA -0.257 4.231 4.527 -0.064 0.000 0.298 86 F C 2.388 178.384 175.800 0.327 0.000 1.105 86 F CA 2.124 60.377 58.000 0.422 0.000 1.239 86 F CB -0.403 38.785 39.000 0.313 0.000 0.991 86 F HN 0.197 nan 8.300 nan 0.000 0.474 87 M N 0.350 120.006 119.600 0.092 0.000 2.086 87 M HA -0.227 4.217 4.480 -0.060 0.000 0.261 87 M C 2.195 178.439 176.300 -0.094 0.000 1.067 87 M CA 1.982 57.239 55.300 -0.070 0.000 1.116 87 M CB -0.935 31.698 32.600 0.056 0.000 1.348 87 M HN 0.364 nan 8.290 nan 0.000 0.407 88 Q N -0.169 119.636 119.800 0.009 0.000 2.119 88 Q HA -0.198 4.106 4.340 -0.060 0.000 0.201 88 Q C 1.866 177.818 176.000 -0.079 0.000 0.972 88 Q CA 2.008 57.792 55.803 -0.031 0.000 0.847 88 Q CB -0.853 27.905 28.738 0.034 0.000 0.903 88 Q HN 0.710 nan 8.270 nan 0.000 0.433 89 W N -0.016 121.160 121.300 -0.207 0.000 2.388 89 W HA -0.071 4.553 4.660 -0.060 0.000 0.294 89 W C 1.563 177.767 176.519 -0.524 0.000 1.212 89 W CA 1.405 58.562 57.345 -0.313 0.000 1.271 89 W CB -0.331 28.986 29.460 -0.239 0.000 1.126 89 W HN 0.325 nan 8.180 nan 0.000 0.535 90 G N 0.307 108.783 108.800 -0.540 0.000 2.418 90 G HA2 -0.356 3.567 3.960 -0.060 0.000 0.217 90 G HA3 -0.356 3.567 3.960 -0.060 0.000 0.217 90 G C 1.415 175.886 174.900 -0.715 0.000 1.158 90 G CA 1.029 45.790 45.100 -0.566 0.000 0.771 90 G HN 0.384 nan 8.290 nan 0.000 0.545 91 Q N -0.371 119.049 119.800 -0.632 0.000 2.167 91 Q HA 0.016 4.320 4.340 -0.060 0.000 0.202 91 Q C 2.531 178.043 176.000 -0.813 0.000 0.970 91 Q CA 0.685 56.045 55.803 -0.738 0.000 0.855 91 Q CB -0.141 28.255 28.738 -0.569 0.000 0.911 91 Q HN 0.572 nan 8.270 nan 0.000 0.438 92 I N -0.440 119.719 120.570 -0.686 0.000 2.202 92 I HA -0.257 3.877 4.170 -0.060 0.000 0.242 92 I C 2.146 177.931 176.117 -0.553 0.000 1.091 92 I CA 0.738 61.644 61.300 -0.656 0.000 1.368 92 I CB -0.118 37.380 38.000 -0.837 0.000 1.058 92 I HN 0.079 nan 8.210 nan 0.000 0.410 93 V N 0.779 120.323 119.914 -0.617 0.000 2.295 93 V HA -0.338 3.746 4.120 -0.060 0.000 0.246 93 V C 2.354 178.495 176.094 0.078 0.000 1.049 93 V CA 2.270 64.458 62.300 -0.187 0.000 1.024 93 V CB -0.737 31.113 31.823 0.046 0.000 0.648 93 V HN 0.561 nan 8.190 nan 0.000 0.447 94 D N -0.500 119.822 120.400 -0.130 0.000 2.133 94 D HA -0.260 4.344 4.640 -0.060 0.000 0.195 94 D C 1.919 178.260 176.300 0.069 0.000 0.997 94 D CA 1.944 55.855 54.000 -0.147 0.000 0.840 94 D CB -0.179 40.104 40.800 -0.861 0.000 0.947 94 D HN 0.697 nan 8.370 nan 0.000 0.452 95 H N -0.645 118.325 119.070 -0.168 0.000 2.495 95 H HA -0.063 4.457 4.556 -0.061 0.000 0.287 95 H C 1.709 177.012 175.328 -0.042 0.000 1.033 95 H CA 0.539 56.511 56.048 -0.126 0.000 1.307 95 H CB 0.351 30.016 29.762 -0.162 0.000 1.401 95 H HN 0.173 nan 8.280 nan 0.000 0.555 96 D N 0.736 121.198 120.400 0.102 0.000 2.178 96 D HA -0.090 4.514 4.640 -0.060 0.000 0.202 96 D C 1.922 178.315 176.300 0.155 0.000 0.974 96 D CA 0.685 54.755 54.000 0.117 0.000 0.841 96 D CB 0.334 41.202 40.800 0.113 0.000 0.953 96 D HN 0.379 nan 8.370 nan 0.000 0.478 97 L N -0.087 121.247 121.223 0.184 0.000 2.316 97 L HA 0.137 4.441 4.340 -0.060 0.000 0.207 97 L C 0.295 177.254 176.870 0.148 0.000 1.070 97 L CA 0.413 55.358 54.840 0.175 0.000 0.820 97 L CB 0.173 42.383 42.059 0.252 0.000 0.992 97 L HN -0.026 nan 8.230 nan 0.000 0.466 98 D N -1.377 119.127 120.400 0.173 0.000 2.927 98 D HA 0.309 4.912 4.640 -0.060 0.000 0.219 98 D C -1.524 174.889 176.300 0.190 0.000 1.248 98 D CA -0.346 53.747 54.000 0.155 0.000 0.861 98 D CB 2.925 43.816 40.800 0.153 0.000 1.677 98 D HN -0.242 nan 8.370 nan 0.000 0.511 99 F N 1.221 121.154 119.950 -0.029 0.000 2.730 99 F HA 0.551 5.042 4.527 -0.059 0.000 0.335 99 F C -1.621 174.155 175.800 -0.040 0.000 1.212 99 F CA -1.113 56.846 58.000 -0.070 0.000 1.016 99 F CB 1.787 40.739 39.000 -0.080 0.000 1.290 99 F HN 0.585 nan 8.300 nan 0.000 0.495 100 A N 7.636 130.387 122.820 -0.114 0.000 2.511 100 A HA 0.712 4.995 4.320 -0.060 0.000 0.340 100 A C -2.705 174.617 177.584 -0.437 0.000 1.396 100 A CA -1.473 50.435 52.037 -0.216 0.000 0.887 100 A CB -0.395 18.648 19.000 0.072 0.000 1.145 100 A HN 0.427 nan 8.150 nan 0.000 0.497 101 P HA 0.171 nan 4.420 nan 0.000 0.269 101 P C 0.032 177.151 177.300 -0.301 0.000 1.209 101 P CA -0.059 62.605 63.100 -0.727 0.000 0.776 101 P CB 0.579 31.859 31.700 -0.700 0.000 0.876 102 E N 0.158 120.229 120.200 -0.215 0.000 2.418 102 E HA 0.113 4.426 4.350 -0.060 0.000 0.261 102 E C 0.325 176.867 176.600 -0.097 0.000 1.070 102 E CA -0.037 56.294 56.400 -0.116 0.000 0.931 102 E CB 0.234 29.868 29.700 -0.111 0.000 0.954 102 E HN 0.496 nan 8.360 nan 0.000 0.439 103 T N -0.705 113.834 114.554 -0.025 0.000 2.856 103 T HA 0.057 4.370 4.350 -0.060 0.000 0.306 103 T C 0.576 175.217 174.700 -0.099 0.000 1.062 103 T CA -0.428 61.658 62.100 -0.025 0.000 1.083 103 T CB 1.626 70.540 68.868 0.078 0.000 0.984 103 T HN 0.531 nan 8.240 nan 0.000 0.542 104 E N -0.106 120.034 120.200 -0.100 0.000 3.018 104 E HA 0.270 4.584 4.350 -0.060 0.000 0.293 104 E C 0.205 176.735 176.600 -0.115 0.000 0.886 104 E CA -0.393 55.926 56.400 -0.135 0.000 1.132 104 E CB 0.117 29.753 29.700 -0.106 0.000 2.610 104 E HN 0.545 nan 8.360 nan 0.000 0.572 105 L N 0.169 121.343 121.223 -0.082 0.000 3.839 105 L HA -0.228 4.076 4.340 -0.060 0.000 0.416 105 L C 0.106 176.937 176.870 -0.066 0.000 1.195 105 L CA 1.086 55.892 54.840 -0.057 0.000 0.946 105 L CB -1.623 40.423 42.059 -0.022 0.000 1.891 105 L HN 0.365 nan 8.230 nan 0.000 0.963 106 G N -0.400 108.340 108.800 -0.099 0.000 3.881 106 G HA2 0.554 4.478 3.960 -0.060 0.000 0.319 106 G HA3 0.554 4.478 3.960 -0.060 0.000 0.319 106 G C -0.300 174.535 174.900 -0.110 0.000 1.472 106 G CA 0.365 45.397 45.100 -0.112 0.000 0.851 106 G HN 0.311 nan 8.290 nan 0.000 0.495 107 S N 1.405 117.054 115.700 -0.085 0.000 2.718 107 S HA 0.507 4.941 4.470 -0.060 0.000 0.294 107 S C 0.163 174.719 174.600 -0.074 0.000 1.157 107 S CA -0.747 57.404 58.200 -0.082 0.000 1.121 107 S CB 1.137 64.294 63.200 -0.071 0.000 1.015 107 S HN 0.704 nan 8.310 nan 0.000 0.479 108 N N 0.991 119.638 118.700 -0.088 0.000 2.858 108 N HA -0.167 4.536 4.740 -0.060 0.000 0.247 108 N C -0.785 174.666 175.510 -0.098 0.000 1.092 108 N CA 0.795 53.788 53.050 -0.094 0.000 0.675 108 N CB -0.805 37.640 38.487 -0.070 0.000 0.959 108 N HN 0.920 nan 8.380 nan 0.000 0.558 109 E N -0.826 119.310 120.200 -0.107 0.000 2.227 109 E HA 0.431 4.745 4.350 -0.060 0.000 0.268 109 E C 0.129 176.689 176.600 -0.067 0.000 0.907 109 E CA -0.452 55.911 56.400 -0.062 0.000 0.786 109 E CB 0.800 30.477 29.700 -0.039 0.000 1.191 109 E HN 0.361 nan 8.360 nan 0.000 0.411 110 H N 0.984 120.076 119.070 0.037 0.000 2.586 110 H HA 0.176 4.696 4.556 -0.060 0.000 0.273 110 H C 1.266 176.654 175.328 0.099 0.000 0.997 110 H CA 0.439 56.526 56.048 0.065 0.000 1.177 110 H CB 0.838 30.635 29.762 0.059 0.000 1.471 110 H HN 0.415 nan 8.280 nan 0.000 0.538 111 S N 0.356 116.179 115.700 0.205 0.000 2.461 111 S HA -0.060 4.374 4.470 -0.060 0.000 0.228 111 S C 1.635 176.403 174.600 0.281 0.000 1.005 111 S CA 0.726 59.056 58.200 0.217 0.000 0.942 111 S CB 0.099 63.406 63.200 0.178 0.000 0.776 111 S HN 0.359 nan 8.310 nan 0.000 0.514 112 K N 0.152 120.669 120.400 0.196 0.000 2.486 112 K HA 0.082 4.365 4.320 -0.060 0.000 0.194 112 K C 1.333 178.104 176.600 0.284 0.000 1.033 112 K CA 1.132 57.552 56.287 0.222 0.000 1.004 112 K CB 0.061 32.562 32.500 0.002 0.000 0.798 112 K HN 0.302 nan 8.250 nan 0.000 0.495 113 T N 0.060 114.774 114.554 0.268 0.000 3.026 113 T HA -0.047 4.266 4.350 -0.060 0.000 0.245 113 T C 1.639 176.511 174.700 0.287 0.000 1.004 113 T CA 0.067 62.327 62.100 0.266 0.000 1.069 113 T CB 0.257 69.330 68.868 0.340 0.000 1.005 113 T HN 0.160 nan 8.240 nan 0.000 0.472 114 Q N 0.065 120.052 119.800 0.311 0.000 2.226 114 Q HA -0.128 4.176 4.340 -0.060 0.000 0.204 114 Q C 2.335 178.488 176.000 0.256 0.000 0.975 114 Q CA 1.117 57.111 55.803 0.318 0.000 0.866 114 Q CB -0.257 28.603 28.738 0.204 0.000 0.915 114 Q HN 0.506 nan 8.270 nan 0.000 0.440 115 c N 0.133 118.868 118.600 0.226 0.000 2.505 115 c HA 0.014 4.548 4.570 -0.060 0.000 0.279 115 c C 2.439 176.554 174.090 0.041 0.000 1.316 115 c CA 0.322 56.718 56.329 0.110 0.000 1.720 115 c CB -0.486 42.078 42.510 0.088 0.000 2.050 115 c HN 0.526 nan 8.230 nan 0.000 0.493 116 E N 0.509 120.775 120.200 0.111 0.000 2.015 116 E HA -0.130 4.184 4.350 -0.060 0.000 0.191 116 E C 2.154 178.711 176.600 -0.072 0.000 0.991 116 E CA 1.211 57.633 56.400 0.036 0.000 0.802 116 E CB -0.292 29.490 29.700 0.137 0.000 0.759 116 E HN 0.639 nan 8.360 nan 0.000 0.447 117 E N -0.448 119.675 120.200 -0.127 0.000 2.158 117 E HA -0.093 4.221 4.350 -0.060 0.000 0.191 117 E C 1.543 177.763 176.600 -0.632 0.000 0.982 117 E CA 0.827 56.956 56.400 -0.452 0.000 0.823 117 E CB -0.017 29.251 29.700 -0.721 0.000 0.766 117 E HN 0.420 nan 8.360 nan 0.000 0.468 118 Y N -1.360 118.937 120.300 -0.005 0.000 2.453 118 Y HA 0.189 4.702 4.550 -0.060 0.000 0.247 118 Y C 0.796 176.667 175.900 -0.047 0.000 1.124 118 Y CA -0.437 57.650 58.100 -0.022 0.000 1.243 118 Y CB 0.110 38.562 38.460 -0.014 0.000 1.213 118 Y HN -0.093 nan 8.280 nan 0.000 0.523 119 c N 1.823 120.441 118.600 0.031 0.000 4.365 119 c HA -0.189 4.345 4.570 -0.060 0.000 0.299 119 c C 0.298 174.372 174.090 -0.026 0.000 1.409 119 c CA -0.857 55.444 56.329 -0.046 0.000 2.007 119 c CB -2.902 39.547 42.510 -0.102 0.000 1.264 119 c HN 0.255 nan 8.230 nan 0.000 0.777 120 I N 1.403 121.991 120.570 0.031 0.000 2.379 120 I HA 0.164 4.298 4.170 -0.060 0.000 0.290 120 I C 0.727 176.831 176.117 -0.023 0.000 1.063 120 I CA 0.787 62.090 61.300 0.005 0.000 1.351 120 I CB 0.532 38.552 38.000 0.034 0.000 1.410 120 I HN 0.536 nan 8.210 nan 0.000 0.505 121 Q N 5.104 124.844 119.800 -0.101 0.000 2.332 121 Q HA 0.512 4.816 4.340 -0.060 0.000 0.263 121 Q C -0.225 175.715 176.000 -0.101 0.000 0.979 121 Q CA -0.172 55.524 55.803 -0.178 0.000 0.885 121 Q CB 1.124 29.608 28.738 -0.424 0.000 1.218 121 Q HN 0.932 nan 8.270 nan 0.000 0.405 122 G N 3.035 111.885 108.800 0.082 0.000 2.405 122 G HA2 0.224 4.148 3.960 -0.060 0.000 0.303 122 G HA3 0.224 4.148 3.960 -0.060 0.000 0.303 122 G C -1.216 173.901 174.900 0.362 0.000 1.644 122 G CA -0.192 45.065 45.100 0.262 0.000 0.899 122 G HN 0.761 nan 8.290 nan 0.000 0.667 123 D N 0.320 120.936 120.400 0.359 0.000 3.845 123 D HA -0.238 4.365 4.640 -0.060 0.000 0.144 123 D C 1.199 177.656 176.300 0.262 0.000 0.889 123 D CA 1.514 55.649 54.000 0.225 0.000 1.096 123 D CB -0.496 40.413 40.800 0.183 0.000 0.515 123 D HN 0.487 nan 8.370 nan 0.000 0.525 124 N N 0.172 119.035 118.700 0.271 0.000 2.398 124 N HA 0.037 4.741 4.740 -0.060 0.000 0.188 124 N C 0.430 176.210 175.510 0.450 0.000 1.122 124 N CA 0.214 53.460 53.050 0.326 0.000 0.866 124 N CB -0.033 38.635 38.487 0.302 0.000 0.970 124 N HN 0.340 nan 8.380 nan 0.000 0.462 125 c N 1.450 120.294 118.600 0.406 0.000 2.394 125 c HA 0.424 4.957 4.570 -0.060 0.000 0.362 125 c C -0.394 173.914 174.090 0.364 0.000 1.268 125 c CA -0.628 55.847 56.329 0.243 0.000 1.828 125 c CB -1.479 41.120 42.510 0.148 0.000 2.442 125 c HN 0.269 nan 8.230 nan 0.000 0.549 126 F N 9.170 129.208 119.950 0.146 0.000 2.769 126 F HA 0.473 4.963 4.527 -0.061 0.000 0.358 126 F C -2.565 173.232 175.800 -0.006 0.000 1.285 126 F CA -3.084 55.009 58.000 0.156 0.000 1.199 126 F CB 0.517 39.772 39.000 0.424 0.000 1.558 126 F HN 0.440 nan 8.300 nan 0.000 0.583 127 P HA 0.182 nan 4.420 nan 0.000 0.269 127 P C -0.125 176.905 177.300 -0.451 0.000 1.209 127 P CA 0.242 63.179 63.100 -0.273 0.000 0.776 127 P CB 1.013 32.575 31.700 -0.231 0.000 0.876 128 I N 3.460 123.772 120.570 -0.430 0.000 2.291 128 I HA 0.151 4.284 4.170 -0.060 0.000 0.292 128 I C 0.616 176.427 176.117 -0.509 0.000 1.064 128 I CA -0.264 60.760 61.300 -0.460 0.000 1.269 128 I CB 0.140 37.927 38.000 -0.356 0.000 1.418 128 I HN 0.093 nan 8.210 nan 0.000 0.485 129 M N 6.293 125.643 119.600 -0.417 0.000 2.235 129 M HA 0.342 4.785 4.480 -0.060 0.000 0.351 129 M C -0.282 175.829 176.300 -0.316 0.000 1.178 129 M CA -0.051 55.008 55.300 -0.402 0.000 1.143 129 M CB 0.243 32.703 32.600 -0.232 0.000 1.530 129 M HN 0.249 nan 8.290 nan 0.000 0.461 130 F N 3.939 123.828 119.950 -0.102 0.000 2.399 130 F HA 0.310 4.801 4.527 -0.061 0.000 0.342 130 F C -1.344 174.413 175.800 -0.072 0.000 1.106 130 F CA -1.579 56.368 58.000 -0.087 0.000 1.196 130 F CB 0.372 39.322 39.000 -0.084 0.000 1.163 130 F HN 0.389 nan 8.300 nan 0.000 0.547 131 P HA 0.071 nan 4.420 nan 0.000 0.277 131 P C -1.040 176.287 177.300 0.046 0.000 1.271 131 P CA -0.760 62.372 63.100 0.054 0.000 0.795 131 P CB 0.763 32.479 31.700 0.028 0.000 1.101 132 K N 0.878 121.289 120.400 0.018 0.000 2.448 132 K HA -0.022 4.262 4.320 -0.060 0.000 0.278 132 K C 0.321 176.918 176.600 -0.005 0.000 1.009 132 K CA 0.439 56.730 56.287 0.007 0.000 0.995 132 K CB -0.651 31.849 32.500 0.001 0.000 0.917 132 K HN 0.502 nan 8.250 nan 0.000 0.481 133 N N 1.136 119.826 118.700 -0.016 0.000 2.925 133 N HA -0.207 4.496 4.740 -0.060 0.000 0.244 133 N C -1.097 174.382 175.510 -0.052 0.000 1.000 133 N CA 0.645 53.677 53.050 -0.030 0.000 0.895 133 N CB -0.633 37.841 38.487 -0.022 0.000 1.119 133 N HN 0.659 nan 8.380 nan 0.000 0.569 134 D N 0.785 121.145 120.400 -0.067 0.000 2.348 134 D HA 0.097 4.701 4.640 -0.060 0.000 0.253 134 D C -1.343 174.841 176.300 -0.193 0.000 1.161 134 D CA -1.736 52.184 54.000 -0.133 0.000 0.876 134 D CB 1.149 41.848 40.800 -0.169 0.000 1.160 134 D HN 0.018 nan 8.370 nan 0.000 0.459 135 P HA -0.111 nan 4.420 nan 0.000 0.219 135 P C 0.916 178.058 177.300 -0.263 0.000 1.146 135 P CA 1.146 64.139 63.100 -0.178 0.000 0.808 135 P CB 0.311 31.925 31.700 -0.143 0.000 0.779 136 K N -0.871 119.257 120.400 -0.454 0.000 2.283 136 K HA -0.022 4.261 4.320 -0.060 0.000 0.202 136 K C 1.962 178.233 176.600 -0.548 0.000 1.048 136 K CA 0.616 56.529 56.287 -0.623 0.000 0.948 136 K CB -0.514 31.332 32.500 -1.090 0.000 0.742 136 K HN 0.186 nan 8.250 nan 0.000 0.458 137 L N 1.010 121.969 121.223 -0.440 0.000 2.046 137 L HA -0.228 4.076 4.340 -0.060 0.000 0.208 137 L C 2.011 178.828 176.870 -0.088 0.000 1.077 137 L CA 1.506 56.261 54.840 -0.141 0.000 0.747 137 L CB -0.177 41.844 42.059 -0.062 0.000 0.896 137 L HN 0.113 nan 8.230 nan 0.000 0.432 138 K N -1.769 118.565 120.400 -0.110 0.000 2.365 138 K HA -0.093 4.191 4.320 -0.060 0.000 0.199 138 K C 1.624 178.185 176.600 -0.065 0.000 1.045 138 K CA 1.244 57.488 56.287 -0.072 0.000 0.962 138 K CB 0.092 32.550 32.500 -0.070 0.000 0.759 138 K HN 0.161 nan 8.250 nan 0.000 0.469 139 T N -1.093 113.407 114.554 -0.090 0.000 2.993 139 T HA 0.130 4.444 4.350 -0.060 0.000 0.260 139 T C 1.103 175.767 174.700 -0.060 0.000 0.939 139 T CA -0.009 62.049 62.100 -0.071 0.000 0.886 139 T CB 0.509 69.328 68.868 -0.083 0.000 1.209 139 T HN 0.060 nan 8.240 nan 0.000 0.518 140 Q N -0.574 119.183 119.800 -0.072 0.000 2.580 140 Q HA 0.499 4.803 4.340 -0.060 0.000 0.239 140 Q C 0.940 176.950 176.000 0.017 0.000 0.873 140 Q CA 0.358 56.140 55.803 -0.035 0.000 0.951 140 Q CB 1.722 30.426 28.738 -0.057 0.000 1.172 140 Q HN 0.457 nan 8.270 nan 0.000 0.616 141 G N -0.014 108.837 108.800 0.085 0.000 2.398 141 G HA2 0.007 3.931 3.960 -0.060 0.000 0.251 141 G HA3 0.007 3.931 3.960 -0.060 0.000 0.251 141 G C -0.933 174.090 174.900 0.205 0.000 1.277 141 G CA -0.568 44.585 45.100 0.088 0.000 0.927 141 G HN -0.096 nan 8.290 nan 0.000 0.477 142 K N -0.689 119.758 120.400 0.079 0.000 2.361 142 K HA 0.333 4.617 4.320 -0.060 0.000 0.194 142 K C 0.482 176.920 176.600 -0.270 0.000 1.032 142 K CA 1.028 57.342 56.287 0.045 0.000 1.048 142 K CB 0.325 32.811 32.500 -0.024 0.000 0.842 142 K HN 0.874 nan 8.250 nan 0.000 0.526 143 c N -2.098 116.201 118.600 -0.502 0.000 3.295 143 c HA 0.577 5.111 4.570 -0.060 0.000 0.341 143 c C -1.282 172.356 174.090 -0.753 0.000 1.418 143 c CA -1.373 54.397 56.329 -0.931 0.000 1.240 143 c CB 0.826 43.038 42.510 -0.497 0.000 1.562 143 c HN 0.021 nan 8.230 nan 0.000 0.457 144 M N 3.116 122.304 119.600 -0.686 0.000 2.205 144 M HA 0.483 4.927 4.480 -0.060 0.000 0.344 144 M C -2.373 173.794 176.300 -0.223 0.000 1.085 144 M CA -1.526 53.542 55.300 -0.388 0.000 1.001 144 M CB 2.118 34.575 32.600 -0.240 0.000 1.626 144 M HN 0.582 nan 8.290 nan 0.000 0.442 145 P HA 0.151 nan 4.420 nan 0.000 0.268 145 P C -1.334 175.925 177.300 -0.069 0.000 1.205 145 P CA 0.157 63.142 63.100 -0.191 0.000 0.771 145 P CB 0.473 32.040 31.700 -0.222 0.000 0.858 146 F N 3.042 122.723 119.950 -0.449 0.000 2.604 146 F HA 0.522 5.012 4.527 -0.060 0.000 0.316 146 F C -1.909 173.644 175.800 -0.411 0.000 1.136 146 F CA -0.927 56.900 58.000 -0.288 0.000 0.989 146 F CB 1.141 40.021 39.000 -0.199 0.000 1.258 146 F HN 0.086 nan 8.300 nan 0.000 0.451 147 F N 4.996 124.796 119.950 -0.250 0.000 2.495 147 F HA 0.600 5.091 4.527 -0.061 0.000 0.327 147 F C 0.456 176.172 175.800 -0.141 0.000 1.103 147 F CA -0.899 57.069 58.000 -0.053 0.000 0.949 147 F CB 1.625 40.593 39.000 -0.053 0.000 1.142 147 F HN 0.282 nan 8.300 nan 0.000 0.457 148 R N 1.480 122.180 120.500 0.333 0.000 2.734 148 R HA 0.438 4.742 4.340 -0.060 0.000 0.266 148 R C -0.026 176.378 176.300 0.174 0.000 1.044 148 R CA -0.359 55.926 56.100 0.309 0.000 1.128 148 R CB 0.453 30.915 30.300 0.271 0.000 1.010 148 R HN 0.739 nan 8.270 nan 0.000 0.461 149 A N 1.612 124.530 122.820 0.165 0.000 2.407 149 A HA 0.370 4.654 4.320 -0.060 0.000 0.248 149 A C 0.621 178.266 177.584 0.102 0.000 1.082 149 A CA -0.013 52.076 52.037 0.087 0.000 0.785 149 A CB 0.415 19.473 19.000 0.098 0.000 1.020 149 A HN 0.782 nan 8.150 nan 0.000 0.489 150 G N 0.021 108.844 108.800 0.040 0.000 2.554 150 G HA2 0.447 4.371 3.960 -0.060 0.000 0.238 150 G HA3 0.447 4.371 3.960 -0.060 0.000 0.238 150 G C -0.259 174.714 174.900 0.122 0.000 1.259 150 G CA 0.243 45.373 45.100 0.050 0.000 0.843 150 G HN 1.082 nan 8.290 nan 0.000 0.582 151 F N -0.376 119.503 119.950 -0.117 0.000 2.691 151 F HA 0.700 5.191 4.527 -0.060 0.000 0.334 151 F C 0.823 176.537 175.800 -0.142 0.000 1.107 151 F CA -0.824 57.103 58.000 -0.123 0.000 0.991 151 F CB 0.238 39.169 39.000 -0.116 0.000 1.400 151 F HN 0.476 nan 8.300 nan 0.000 0.503 152 V N -0.903 118.968 119.914 -0.072 0.000 2.283 152 V HA -0.100 3.984 4.120 -0.060 0.000 0.222 152 V C 1.888 177.787 176.094 -0.326 0.000 1.035 152 V CA 1.211 63.399 62.300 -0.186 0.000 1.028 152 V CB -1.530 30.244 31.823 -0.082 0.000 0.659 152 V HN 1.049 nan 8.190 nan 0.000 0.468 153 C N 1.163 120.245 119.300 -0.363 0.000 2.327 153 C HA -0.091 4.332 4.460 -0.060 0.000 0.271 153 C C 0.102 174.831 174.990 -0.435 0.000 1.131 153 C CA 1.766 60.528 59.018 -0.427 0.000 1.792 153 C CB -2.817 24.543 27.740 -0.633 0.000 1.832 153 C HN 0.656 nan 8.230 nan 0.000 0.403 154 P HA 0.245 nan 4.420 nan 0.000 0.318 154 P C -0.326 176.514 177.300 -0.767 0.000 1.309 154 P CA 0.500 63.328 63.100 -0.452 0.000 0.736 154 P CB 0.180 31.743 31.700 -0.228 0.000 1.440 155 T N -4.237 109.957 114.554 -0.601 0.000 3.748 155 T HA 0.488 4.802 4.350 -0.060 0.000 0.281 155 T C -0.865 173.739 174.700 -0.160 0.000 0.977 155 T CA -0.278 61.421 62.100 -0.669 0.000 1.056 155 T CB -0.788 67.855 68.868 -0.376 0.000 1.138 155 T HN 0.449 nan 8.240 nan 0.000 0.498 156 Y N 0.899 121.255 120.300 0.094 0.000 3.096 156 Y HA 0.157 4.671 4.550 -0.060 0.000 0.419 156 Y C -0.464 175.426 175.900 -0.017 0.000 1.200 156 Y CA -0.622 57.526 58.100 0.079 0.000 1.160 156 Y CB -0.038 38.562 38.460 0.233 0.000 2.568 156 Y HN 0.193 nan 8.280 nan 0.000 0.404 157 Q N -1.552 117.832 119.800 -0.692 0.000 2.015 157 Q HA 0.161 4.464 4.340 -0.060 0.000 0.167 157 Q C 0.982 176.686 176.000 -0.495 0.000 0.695 157 Q CA 0.431 55.939 55.803 -0.492 0.000 0.805 157 Q CB 0.236 28.733 28.738 -0.401 0.000 1.201 157 Q HN 0.350 nan 8.270 nan 0.000 0.370 158 S N 1.972 117.201 115.700 -0.784 0.000 2.462 158 S HA -0.042 4.392 4.470 -0.060 0.000 0.219 158 S C 1.245 175.766 174.600 -0.132 0.000 1.048 158 S CA 1.229 59.196 58.200 -0.389 0.000 1.119 158 S CB -0.368 62.620 63.200 -0.353 0.000 1.100 158 S HN 0.320 nan 8.310 nan 0.000 0.411 159 L N 0.151 121.390 121.223 0.027 0.000 2.985 159 L HA 0.561 4.865 4.340 -0.060 0.000 0.201 159 L C 0.349 177.242 176.870 0.037 0.000 1.291 159 L CA -0.682 54.196 54.840 0.064 0.000 1.141 159 L CB 0.244 42.382 42.059 0.132 0.000 2.131 159 L HN 0.380 nan 8.230 nan 0.000 0.538 160 A N 0.634 123.490 122.820 0.060 0.000 2.327 160 A HA 0.343 4.627 4.320 -0.060 0.000 0.283 160 A C -0.247 177.373 177.584 0.059 0.000 1.127 160 A CA -0.339 51.729 52.037 0.052 0.000 0.810 160 A CB 0.389 19.474 19.000 0.142 0.000 1.066 160 A HN 0.646 nan 8.150 nan 0.000 0.492 161 R N 1.599 122.054 120.500 -0.076 0.000 2.421 161 R HA 0.150 4.454 4.340 -0.060 0.000 0.305 161 R C -0.810 175.554 176.300 0.106 0.000 1.039 161 R CA 0.442 56.486 56.100 -0.094 0.000 1.003 161 R CB 0.233 30.259 30.300 -0.455 0.000 0.959 161 R HN 0.654 nan 8.270 nan 0.000 0.427 162 E N 3.960 124.229 120.200 0.115 0.000 2.165 162 E HA 0.132 4.446 4.350 -0.060 0.000 0.266 162 E C -0.803 175.849 176.600 0.087 0.000 0.889 162 E CA -0.950 55.516 56.400 0.112 0.000 0.756 162 E CB 1.905 31.662 29.700 0.096 0.000 1.131 162 E HN 0.516 nan 8.360 nan 0.000 0.411 163 Q N 1.152 120.967 119.800 0.026 0.000 2.354 163 Q HA 0.366 4.669 4.340 -0.060 0.000 0.244 163 Q C 0.119 176.114 176.000 -0.008 0.000 0.969 163 Q CA -0.052 55.730 55.803 -0.036 0.000 0.885 163 Q CB 0.848 29.431 28.738 -0.257 0.000 1.241 163 Q HN 0.452 nan 8.270 nan 0.000 0.461 164 I N 1.442 121.992 120.570 -0.033 0.000 2.532 164 I HA 0.173 4.306 4.170 -0.060 0.000 0.292 164 I C 0.114 176.206 176.117 -0.042 0.000 1.014 164 I CA -0.594 60.678 61.300 -0.048 0.000 1.340 164 I CB 0.799 38.744 38.000 -0.093 0.000 1.422 164 I HN 0.463 nan 8.210 nan 0.000 0.528 165 N N 4.049 122.736 118.700 -0.022 0.000 2.469 165 N HA 0.384 5.088 4.740 -0.060 0.000 0.253 165 N C 0.163 175.676 175.510 0.005 0.000 0.970 165 N CA -0.407 52.642 53.050 -0.001 0.000 0.940 165 N CB 1.743 40.238 38.487 0.014 0.000 1.128 165 N HN 0.700 nan 8.380 nan 0.000 0.503 166 A N 2.568 125.392 122.820 0.007 0.000 2.238 166 A HA 0.186 4.470 4.320 -0.060 0.000 0.208 166 A C 0.633 178.292 177.584 0.125 0.000 1.177 166 A CA 0.443 52.506 52.037 0.044 0.000 0.804 166 A CB -0.383 18.618 19.000 0.002 0.000 0.823 166 A HN 0.512 nan 8.150 nan 0.000 0.482 167 V N -3.488 116.505 119.914 0.133 0.000 3.158 167 V HA 0.762 4.846 4.120 -0.060 0.000 0.315 167 V C 0.095 176.244 176.094 0.091 0.000 1.148 167 V CA -0.283 62.096 62.300 0.132 0.000 1.042 167 V CB 0.975 32.890 31.823 0.153 0.000 1.101 167 V HN 0.339 nan 8.190 nan 0.000 0.448 168 T N -0.815 113.802 114.554 0.105 0.000 2.884 168 T HA 0.273 4.587 4.350 -0.060 0.000 0.298 168 T C 0.985 175.688 174.700 0.005 0.000 0.998 168 T CA 0.421 62.570 62.100 0.082 0.000 1.124 168 T CB 0.956 69.945 68.868 0.201 0.000 0.931 168 T HN 0.809 nan 8.240 nan 0.000 0.531 169 S N 1.796 117.377 115.700 -0.198 0.000 2.423 169 S HA 0.090 4.523 4.470 -0.060 0.000 0.231 169 S C 0.371 174.820 174.600 -0.251 0.000 1.014 169 S CA 0.420 58.449 58.200 -0.285 0.000 0.965 169 S CB -0.543 62.401 63.200 -0.425 0.000 0.785 169 S HN 0.699 nan 8.310 nan 0.000 0.495 170 F N 1.233 121.275 119.950 0.153 0.000 2.459 170 F HA 0.253 4.744 4.527 -0.061 0.000 0.346 170 F C 0.611 176.552 175.800 0.235 0.000 1.128 170 F CA -0.893 57.232 58.000 0.208 0.000 1.268 170 F CB 0.181 39.312 39.000 0.218 0.000 1.161 170 F HN -0.025 nan 8.300 nan 0.000 0.583 171 L N 3.720 125.242 121.223 0.498 0.000 2.462 171 L HA 0.129 4.433 4.340 -0.060 0.000 0.283 171 L C -0.207 176.897 176.870 0.391 0.000 1.166 171 L CA 0.066 55.171 54.840 0.442 0.000 0.964 171 L CB -0.433 41.966 42.059 0.566 0.000 1.294 171 L HN 0.774 nan 8.230 nan 0.000 0.449 172 D N 2.268 122.863 120.400 0.325 0.000 2.594 172 D HA 0.135 4.739 4.640 -0.060 0.000 0.256 172 D C 0.658 177.113 176.300 0.257 0.000 1.393 172 D CA 0.275 54.440 54.000 0.274 0.000 0.797 172 D CB 0.522 41.481 40.800 0.265 0.000 1.110 172 D HN 0.353 nan 8.370 nan 0.000 0.495 173 A N 0.786 123.753 122.820 0.245 0.000 2.860 173 A HA -0.259 4.025 4.320 -0.060 0.000 0.267 173 A C 1.794 179.513 177.584 0.225 0.000 1.421 173 A CA 1.219 53.388 52.037 0.220 0.000 0.831 173 A CB -2.650 16.535 19.000 0.309 0.000 1.041 173 A HN 0.803 nan 8.150 nan 0.000 0.623 174 S N -0.408 115.416 115.700 0.207 0.000 2.442 174 S HA -0.121 4.312 4.470 -0.060 0.000 0.236 174 S C 1.755 176.433 174.600 0.130 0.000 1.007 174 S CA 1.381 59.695 58.200 0.191 0.000 0.965 174 S CB -0.872 62.435 63.200 0.179 0.000 0.773 174 S HN 1.828 nan 8.310 nan 0.000 0.504 175 L N -0.703 120.572 121.223 0.087 0.000 2.291 175 L HA 0.176 4.480 4.340 -0.060 0.000 0.214 175 L C 1.946 178.866 176.870 0.084 0.000 1.120 175 L CA 0.680 55.574 54.840 0.090 0.000 0.799 175 L CB -0.401 41.687 42.059 0.048 0.000 0.925 175 L HN 0.172 nan 8.230 nan 0.000 0.446 176 V N -0.658 119.204 119.914 -0.088 0.000 2.492 176 V HA -0.097 3.986 4.120 -0.060 0.000 0.241 176 V C 1.959 177.836 176.094 -0.362 0.000 1.041 176 V CA 1.239 63.358 62.300 -0.302 0.000 1.057 176 V CB -0.547 30.860 31.823 -0.693 0.000 0.711 176 V HN 0.367 nan 8.190 nan 0.000 0.468 177 Y N 0.825 121.148 120.300 0.039 0.000 2.510 177 Y HA 0.533 5.041 4.550 -0.069 0.000 0.273 177 Y C 1.366 177.305 175.900 0.064 0.000 1.119 177 Y CA 0.340 58.468 58.100 0.047 0.000 1.286 177 Y CB -0.137 38.349 38.460 0.043 0.000 1.061 177 Y HN 0.344 nan 8.280 nan 0.000 0.542 178 G N -0.444 108.459 108.800 0.172 0.000 2.662 178 G HA2 -0.136 3.788 3.960 -0.060 0.000 0.686 178 G HA3 -0.136 3.788 3.960 -0.060 0.000 0.686 178 G C 0.218 175.205 174.900 0.145 0.000 1.271 178 G CA -0.235 44.945 45.100 0.134 0.000 0.816 178 G HN 0.004 nan 8.290 nan 0.000 0.608 179 S N 0.142 115.915 115.700 0.122 0.000 2.629 179 S HA 0.336 4.770 4.470 -0.060 0.000 0.236 179 S C 0.407 175.063 174.600 0.093 0.000 1.010 179 S CA 0.414 58.685 58.200 0.118 0.000 0.981 179 S CB 0.402 63.676 63.200 0.124 0.000 0.919 179 S HN 0.553 nan 8.310 nan 0.000 0.514 180 E N 0.823 121.070 120.200 0.078 0.000 2.272 180 E HA 0.270 4.584 4.350 -0.060 0.000 0.269 180 E C -2.260 174.366 176.600 0.043 0.000 0.877 180 E CA -2.317 54.115 56.400 0.053 0.000 0.755 180 E CB 2.065 31.789 29.700 0.040 0.000 1.192 180 E HN -0.156 nan 8.360 nan 0.000 0.422 181 P HA -0.230 nan 4.420 nan 0.000 0.215 181 P C 1.259 178.560 177.300 0.002 0.000 1.153 181 P CA 1.474 64.584 63.100 0.017 0.000 0.853 181 P CB 0.217 31.923 31.700 0.010 0.000 0.788 182 S N -0.562 115.137 115.700 -0.001 0.000 2.368 182 S HA -0.153 4.280 4.470 -0.060 0.000 0.224 182 S C 1.920 176.512 174.600 -0.013 0.000 1.029 182 S CA 1.132 59.324 58.200 -0.013 0.000 0.988 182 S CB -1.663 61.527 63.200 -0.016 0.000 0.838 182 S HN 0.026 nan 8.310 nan 0.000 0.462 183 L N 2.370 123.592 121.223 -0.002 0.000 2.027 183 L HA 0.203 4.507 4.340 -0.060 0.000 0.206 183 L C 2.652 179.528 176.870 0.010 0.000 1.074 183 L CA 1.744 56.584 54.840 -0.001 0.000 0.745 183 L CB -1.303 40.763 42.059 0.011 0.000 0.898 183 L HN 0.327 nan 8.230 nan 0.000 0.433 184 A N -1.537 121.301 122.820 0.031 0.000 1.940 184 A HA -0.234 4.050 4.320 -0.060 0.000 0.219 184 A C 2.529 180.104 177.584 -0.014 0.000 1.176 184 A CA 1.981 54.050 52.037 0.053 0.000 0.631 184 A CB -1.083 17.971 19.000 0.089 0.000 0.814 184 A HN 0.543 nan 8.150 nan 0.000 0.446 185 S N -1.217 114.457 115.700 -0.044 0.000 2.387 185 S HA -0.118 4.316 4.470 -0.060 0.000 0.226 185 S C 2.212 176.772 174.600 -0.067 0.000 1.026 185 S CA 1.032 59.182 58.200 -0.083 0.000 0.972 185 S CB -0.353 62.808 63.200 -0.065 0.000 0.814 185 S HN 0.579 nan 8.310 nan 0.000 0.477 186 R N 0.095 120.570 120.500 -0.041 0.000 2.115 186 R HA 0.008 4.311 4.340 -0.060 0.000 0.230 186 R C 1.657 177.938 176.300 -0.032 0.000 1.111 186 R CA 0.905 56.984 56.100 -0.035 0.000 0.976 186 R CB -0.350 29.933 30.300 -0.029 0.000 0.870 186 R HN 0.344 nan 8.270 nan 0.000 0.445 187 L N 0.537 121.745 121.223 -0.026 0.000 2.291 187 L HA 0.012 4.316 4.340 -0.060 0.000 0.214 187 L C 0.813 177.666 176.870 -0.029 0.000 1.120 187 L CA 1.164 55.992 54.840 -0.021 0.000 0.799 187 L CB -0.517 41.544 42.059 0.002 0.000 0.925 187 L HN -0.000 nan 8.230 nan 0.000 0.446 188 R N 0.220 120.685 120.500 -0.058 0.000 2.531 188 R HA 0.123 4.427 4.340 -0.060 0.000 0.273 188 R C 0.191 176.460 176.300 -0.052 0.000 1.070 188 R CA -0.485 55.565 56.100 -0.083 0.000 1.112 188 R CB 0.319 30.485 30.300 -0.223 0.000 1.049 188 R HN -0.087 nan 8.270 nan 0.000 0.508 189 N N 2.840 121.527 118.700 -0.022 0.000 2.645 189 N HA 0.083 4.787 4.740 -0.060 0.000 0.233 189 N C -0.048 175.454 175.510 -0.013 0.000 1.058 189 N CA -0.056 52.992 53.050 -0.002 0.000 0.942 189 N CB 0.444 38.950 38.487 0.032 0.000 1.210 189 N HN 0.534 nan 8.380 nan 0.000 0.512 190 L N 1.393 122.599 121.223 -0.029 0.000 2.628 190 L HA 0.152 4.456 4.340 -0.060 0.000 0.229 190 L C 1.538 178.401 176.870 -0.012 0.000 1.137 190 L CA -0.034 54.787 54.840 -0.033 0.000 0.909 190 L CB 0.011 42.039 42.059 -0.052 0.000 1.137 190 L HN 0.351 nan 8.230 nan 0.000 0.470 191 S N -0.220 115.481 115.700 0.001 0.000 2.357 191 S HA -0.056 4.377 4.470 -0.060 0.000 0.221 191 S C 1.090 175.699 174.600 0.014 0.000 1.031 191 S CA 0.843 59.048 58.200 0.009 0.000 0.982 191 S CB 0.002 63.212 63.200 0.017 0.000 0.853 191 S HN 0.553 nan 8.310 nan 0.000 0.458 192 S N 2.094 117.806 115.700 0.020 0.000 2.475 192 S HA 0.436 4.870 4.470 -0.060 0.000 0.298 192 S C -2.872 171.744 174.600 0.027 0.000 1.119 192 S CA -1.562 56.654 58.200 0.026 0.000 1.085 192 S CB 1.477 64.697 63.200 0.034 0.000 1.028 192 S HN 0.050 nan 8.310 nan 0.000 0.489 193 P HA 0.262 nan 4.420 nan 0.000 0.220 193 P C -0.127 177.201 177.300 0.047 0.000 1.778 193 P CA -0.177 62.941 63.100 0.031 0.000 0.912 193 P CB -0.424 31.294 31.700 0.031 0.000 1.861 194 L N -1.077 120.178 121.223 0.054 0.000 2.693 194 L HA 0.351 4.655 4.340 -0.060 0.000 0.235 194 L C 1.486 178.409 176.870 0.088 0.000 1.127 194 L CA 0.235 55.113 54.840 0.064 0.000 0.914 194 L CB -0.316 41.775 42.059 0.053 0.000 1.193 194 L HN 0.201 nan 8.230 nan 0.000 0.502 195 G N 1.177 110.042 108.800 0.107 0.000 2.198 195 G HA2 -0.278 3.646 3.960 -0.060 0.000 0.260 195 G HA3 -0.278 3.646 3.960 -0.060 0.000 0.260 195 G C 0.142 175.235 174.900 0.321 0.000 1.025 195 G CA 0.179 45.394 45.100 0.192 0.000 0.769 195 G HN 0.250 nan 8.290 nan 0.000 0.507 196 L N -0.277 121.085 121.223 0.232 0.000 2.439 196 L HA 0.634 4.938 4.340 -0.060 0.000 0.259 196 L C 1.145 178.158 176.870 0.239 0.000 1.129 196 L CA -1.069 53.936 54.840 0.274 0.000 0.803 196 L CB 0.684 42.832 42.059 0.149 0.000 1.161 196 L HN 0.037 nan 8.230 nan 0.000 0.462 197 M N 1.137 120.856 119.600 0.198 0.000 2.314 197 M HA 0.360 4.803 4.480 -0.060 0.000 0.342 197 M C 0.106 176.421 176.300 0.025 0.000 1.171 197 M CA -0.557 54.771 55.300 0.047 0.000 1.098 197 M CB 1.355 33.921 32.600 -0.057 0.000 1.559 197 M HN 0.657 nan 8.290 nan 0.000 0.459 198 A N 2.546 125.361 122.820 -0.008 0.000 2.462 198 A HA 0.483 4.767 4.320 -0.060 0.000 0.243 198 A C 0.037 177.586 177.584 -0.058 0.000 1.076 198 A CA -0.460 51.565 52.037 -0.020 0.000 0.773 198 A CB 0.001 18.985 19.000 -0.025 0.000 1.010 198 A HN 0.797 nan 8.150 nan 0.000 0.493 199 V N 1.182 121.049 119.914 -0.077 0.000 3.046 199 V HA 0.519 4.603 4.120 -0.060 0.000 0.316 199 V C 0.281 176.230 176.094 -0.241 0.000 1.104 199 V CA -1.427 60.763 62.300 -0.183 0.000 1.006 199 V CB 1.647 33.331 31.823 -0.232 0.000 1.058 199 V HN 0.882 nan 8.190 nan 0.000 0.440 200 N N 1.926 120.399 118.700 -0.377 0.000 2.412 200 N HA 0.054 4.758 4.740 -0.060 0.000 0.254 200 N C 0.260 175.533 175.510 -0.394 0.000 1.232 200 N CA 0.280 53.085 53.050 -0.408 0.000 0.880 200 N CB 1.083 39.267 38.487 -0.505 0.000 1.076 200 N HN 0.786 nan 8.380 nan 0.000 0.458 201 Q N 1.923 121.638 119.800 -0.142 0.000 2.217 201 Q HA 0.091 4.395 4.340 -0.060 0.000 0.217 201 Q C 0.173 176.260 176.000 0.145 0.000 0.844 201 Q CA 0.183 56.029 55.803 0.072 0.000 0.957 201 Q CB 0.639 29.445 28.738 0.113 0.000 1.127 201 Q HN 0.587 nan 8.270 nan 0.000 0.503 202 E N 0.359 120.597 120.200 0.062 0.000 2.447 202 E HA 0.298 4.611 4.350 -0.060 0.000 0.204 202 E C -0.401 176.309 176.600 0.184 0.000 0.977 202 E CA 0.150 56.647 56.400 0.163 0.000 0.950 202 E CB 1.081 30.926 29.700 0.241 0.000 0.975 202 E HN 0.209 nan 8.360 nan 0.000 0.496 203 A N -0.337 122.517 122.820 0.056 0.000 2.574 203 A HA 0.662 4.946 4.320 -0.060 0.000 0.297 203 A C -1.892 175.699 177.584 0.011 0.000 1.062 203 A CA -0.734 51.414 52.037 0.184 0.000 0.686 203 A CB 0.741 19.874 19.000 0.221 0.000 1.285 203 A HN 0.121 nan 8.150 nan 0.000 0.403 204 W N 0.154 121.577 121.300 0.204 0.000 2.950 204 W HA 0.567 5.189 4.660 -0.063 0.000 0.340 204 W C -0.799 175.622 176.519 -0.164 0.000 1.139 204 W CA -0.088 57.229 57.345 -0.046 0.000 1.188 204 W CB 1.891 31.324 29.460 -0.044 0.000 1.426 204 W HN 0.643 nan 8.180 nan 0.000 0.531 205 D N 1.241 121.488 120.400 -0.255 0.000 2.505 205 D HA 0.162 4.766 4.640 -0.060 0.000 0.242 205 D C 0.203 176.597 176.300 0.157 0.000 1.136 205 D CA 0.077 53.973 54.000 -0.174 0.000 0.954 205 D CB -0.460 40.004 40.800 -0.561 0.000 1.002 205 D HN 0.523 nan 8.370 nan 0.000 0.512 206 H N 2.003 121.133 119.070 0.101 0.000 2.692 206 H HA -0.201 4.319 4.556 -0.060 0.000 0.316 206 H C 1.200 176.622 175.328 0.156 0.000 1.176 206 H CA 0.930 57.065 56.048 0.146 0.000 1.142 206 H CB -1.204 28.697 29.762 0.233 0.000 1.475 206 H HN 0.734 nan 8.280 nan 0.000 0.423 207 G N -0.564 108.346 108.800 0.184 0.000 2.184 207 G HA2 -0.316 3.607 3.960 -0.060 0.000 0.264 207 G HA3 -0.316 3.607 3.960 -0.060 0.000 0.264 207 G C 0.314 175.342 174.900 0.212 0.000 0.975 207 G CA 0.484 45.652 45.100 0.113 0.000 0.642 207 G HN 0.444 nan 8.290 nan 0.000 0.536 208 L N 0.466 121.793 121.223 0.173 0.000 2.344 208 L HA 0.780 5.084 4.340 -0.060 0.000 0.272 208 L C 1.043 177.890 176.870 -0.039 0.000 1.035 208 L CA -0.673 54.193 54.840 0.042 0.000 0.807 208 L CB 1.641 43.605 42.059 -0.159 0.000 1.237 208 L HN 0.253 nan 8.230 nan 0.000 0.442 209 A N 2.024 124.780 122.820 -0.106 0.000 2.445 209 A HA 0.391 4.674 4.320 -0.060 0.000 0.242 209 A C -1.003 176.295 177.584 -0.476 0.000 1.075 209 A CA 0.200 52.017 52.037 -0.367 0.000 0.777 209 A CB 0.049 18.909 19.000 -0.234 0.000 1.013 209 A HN 0.600 nan 8.150 nan 0.000 0.493 210 Y N 0.165 120.181 120.300 -0.473 0.000 2.528 210 Y HA 0.478 4.992 4.550 -0.060 0.000 0.335 210 Y C 0.410 176.010 175.900 -0.500 0.000 1.093 210 Y CA -0.975 56.844 58.100 -0.468 0.000 1.134 210 Y CB 1.491 39.694 38.460 -0.427 0.000 1.253 210 Y HN 0.547 nan 8.280 nan 0.000 0.478 211 L N 3.485 124.460 121.223 -0.413 0.000 2.473 211 L HA 0.182 4.485 4.340 -0.060 0.000 0.268 211 L C -2.262 174.468 176.870 -0.233 0.000 1.215 211 L CA -1.764 52.869 54.840 -0.344 0.000 0.823 211 L CB -0.074 41.729 42.059 -0.427 0.000 1.099 211 L HN 0.314 nan 8.230 nan 0.000 0.483 212 P HA 0.086 nan 4.420 nan 0.000 0.272 212 P C -0.807 176.489 177.300 -0.007 0.000 1.230 212 P CA -0.236 62.779 63.100 -0.142 0.000 0.788 212 P CB 0.357 32.019 31.700 -0.064 0.000 0.949 213 F N 0.752 120.750 119.950 0.080 0.000 2.389 213 F HA 0.221 4.713 4.527 -0.058 0.000 0.337 213 F C 1.390 177.194 175.800 0.007 0.000 1.112 213 F CA -0.207 57.815 58.000 0.036 0.000 1.192 213 F CB -0.195 38.794 39.000 -0.018 0.000 1.185 213 F HN 0.231 nan 8.300 nan 0.000 0.552 214 N N 1.892 120.720 118.700 0.213 0.000 2.530 214 N HA -0.022 4.682 4.740 -0.060 0.000 0.273 214 N C 0.869 176.406 175.510 0.046 0.000 1.173 214 N CA 0.138 53.239 53.050 0.084 0.000 0.967 214 N CB 0.448 38.958 38.487 0.039 0.000 1.109 214 N HN 0.475 nan 8.380 nan 0.000 0.453 215 N N 2.118 120.826 118.700 0.014 0.000 2.188 215 N HA -0.113 4.590 4.740 -0.060 0.000 0.184 215 N C -0.238 175.255 175.510 -0.027 0.000 1.018 215 N CA 0.871 53.919 53.050 -0.004 0.000 0.858 215 N CB -0.065 38.412 38.487 -0.015 0.000 0.989 215 N HN 0.566 nan 8.380 nan 0.000 0.426 216 K N 1.104 121.478 120.400 -0.043 0.000 2.401 216 K HA 0.057 4.341 4.320 -0.060 0.000 0.278 216 K C -0.647 175.923 176.600 -0.049 0.000 1.018 216 K CA 0.477 56.731 56.287 -0.056 0.000 0.981 216 K CB 0.410 32.861 32.500 -0.081 0.000 0.933 216 K HN -0.009 nan 8.250 nan 0.000 0.477 217 K N 4.158 124.529 120.400 -0.049 0.000 2.468 217 K HA 0.348 4.631 4.320 -0.060 0.000 0.252 217 K C -2.329 174.243 176.600 -0.046 0.000 0.932 217 K CA -1.765 54.496 56.287 -0.043 0.000 0.794 217 K CB 1.675 34.152 32.500 -0.039 0.000 1.241 217 K HN 0.586 nan 8.250 nan 0.000 0.428 218 P HA 0.051 nan 4.420 nan 0.000 0.271 218 P C -0.860 176.419 177.300 -0.036 0.000 1.216 218 P CA -0.344 62.735 63.100 -0.035 0.000 0.776 218 P CB 1.236 32.910 31.700 -0.044 0.000 0.881 219 S N 2.269 117.960 115.700 -0.015 0.000 2.456 219 S HA 0.424 4.858 4.470 -0.060 0.000 0.316 219 S C -1.718 172.900 174.600 0.031 0.000 1.089 219 S CA -1.626 56.569 58.200 -0.010 0.000 1.101 219 S CB 1.035 64.216 63.200 -0.031 0.000 0.995 219 S HN 0.154 nan 8.310 nan 0.000 0.468 220 P HA 0.025 nan 4.420 nan 0.000 0.218 220 P C 1.000 178.379 177.300 0.132 0.000 1.149 220 P CA 0.851 63.972 63.100 0.034 0.000 0.817 220 P CB -0.048 31.521 31.700 -0.218 0.000 0.785 221 c N -0.839 117.830 118.600 0.115 0.000 2.468 221 c HA 0.043 4.577 4.570 -0.060 0.000 0.277 221 c C 2.433 176.566 174.090 0.072 0.000 1.400 221 c CA 0.331 56.732 56.329 0.120 0.000 1.770 221 c CB -1.409 41.143 42.510 0.070 0.000 1.905 221 c HN 0.332 nan 8.230 nan 0.000 0.519 222 E N 0.198 120.424 120.200 0.043 0.000 2.112 222 E HA -0.106 4.208 4.350 -0.060 0.000 0.190 222 E C 1.728 178.358 176.600 0.050 0.000 0.979 222 E CA 0.764 57.166 56.400 0.003 0.000 0.814 222 E CB -0.197 29.486 29.700 -0.028 0.000 0.762 222 E HN 0.732 nan 8.360 nan 0.000 0.460 223 F N 1.991 121.932 119.950 -0.015 0.000 2.216 223 F HA -0.161 4.329 4.527 -0.061 0.000 0.300 223 F C 2.007 177.812 175.800 0.008 0.000 1.085 223 F CA 1.214 59.222 58.000 0.014 0.000 1.326 223 F CB -0.047 38.999 39.000 0.077 0.000 1.027 223 F HN -0.017 nan 8.300 nan 0.000 0.497 224 I N -1.302 119.290 120.570 0.037 0.000 2.830 224 I HA -0.016 4.118 4.170 -0.060 0.000 0.263 224 I C 0.144 176.198 176.117 -0.104 0.000 1.230 224 I CA 0.968 62.238 61.300 -0.050 0.000 1.480 224 I CB -0.601 37.419 38.000 0.034 0.000 1.095 224 I HN 0.178 nan 8.210 nan 0.000 0.455 225 N N 0.594 119.203 118.700 -0.151 0.000 2.793 225 N HA 0.075 4.779 4.740 -0.060 0.000 0.251 225 N C 0.530 175.883 175.510 -0.263 0.000 1.308 225 N CA 0.442 53.327 53.050 -0.276 0.000 0.781 225 N CB 0.971 39.142 38.487 -0.527 0.000 1.439 225 N HN 0.239 nan 8.380 nan 0.000 0.562 226 T N -1.573 112.837 114.554 -0.241 0.000 3.098 226 T HA -0.031 4.283 4.350 -0.060 0.000 0.266 226 T C 1.306 175.898 174.700 -0.181 0.000 1.145 226 T CA 1.139 63.129 62.100 -0.184 0.000 1.092 226 T CB 0.028 68.799 68.868 -0.161 0.000 0.908 226 T HN 0.261 nan 8.240 nan 0.000 0.526 227 T N 1.503 115.918 114.554 -0.232 0.000 2.939 227 T HA 0.344 4.658 4.350 -0.060 0.000 0.254 227 T C 2.470 177.029 174.700 -0.235 0.000 1.041 227 T CA 0.670 62.640 62.100 -0.218 0.000 1.142 227 T CB -0.438 68.287 68.868 -0.238 0.000 0.874 227 T HN 0.535 nan 8.240 nan 0.000 0.452 228 A N 1.133 123.754 122.820 -0.332 0.000 1.929 228 A HA 0.102 4.386 4.320 -0.060 0.000 0.216 228 A C 1.161 178.632 177.584 -0.188 0.000 1.176 228 A CA 0.639 52.500 52.037 -0.293 0.000 0.628 228 A CB -0.386 18.335 19.000 -0.465 0.000 0.816 228 A HN 0.486 nan 8.150 nan 0.000 0.444 229 R N -1.465 118.924 120.500 -0.185 0.000 3.251 229 R HA -0.134 4.170 4.340 -0.060 0.000 0.249 229 R C -1.142 175.038 176.300 -0.201 0.000 0.949 229 R CA 0.510 56.514 56.100 -0.160 0.000 0.645 229 R CB -1.955 28.261 30.300 -0.139 0.000 1.065 229 R HN 0.258 nan 8.270 nan 0.000 0.452 230 V N 1.326 121.130 119.914 -0.182 0.000 2.370 230 V HA 0.318 4.402 4.120 -0.060 0.000 0.283 230 V C -1.665 174.221 176.094 -0.347 0.000 1.023 230 V CA -1.851 60.272 62.300 -0.295 0.000 0.857 230 V CB 1.737 33.496 31.823 -0.107 0.000 0.985 230 V HN 0.097 nan 8.190 nan 0.000 0.443 231 P HA 0.258 nan 4.420 nan 0.000 0.274 231 P C -0.229 176.896 177.300 -0.291 0.000 1.256 231 P CA -0.571 62.288 63.100 -0.403 0.000 0.795 231 P CB 0.474 31.887 31.700 -0.478 0.000 1.038 232 c N 0.432 118.958 118.600 -0.124 0.000 2.700 232 c HA 0.239 4.773 4.570 -0.060 0.000 0.397 232 c C 0.700 174.774 174.090 -0.027 0.000 1.301 232 c CA 0.073 56.353 56.329 -0.081 0.000 2.219 232 c CB -1.319 41.245 42.510 0.090 0.000 2.699 232 c HN 0.378 nan 8.230 nan 0.000 0.669 233 F N 1.144 121.176 119.950 0.136 0.000 2.380 233 F HA 0.495 4.988 4.527 -0.056 0.000 0.325 233 F C 0.303 176.108 175.800 0.009 0.000 1.136 233 F CA -0.637 57.403 58.000 0.067 0.000 1.171 233 F CB 0.337 39.319 39.000 -0.030 0.000 1.230 233 F HN 0.260 nan 8.300 nan 0.000 0.554 234 L N 2.270 123.608 121.223 0.192 0.000 2.287 234 L HA 0.791 5.095 4.340 -0.060 0.000 0.287 234 L C -0.518 176.348 176.870 -0.006 0.000 1.022 234 L CA -0.113 54.763 54.840 0.060 0.000 0.814 234 L CB 0.414 42.497 42.059 0.040 0.000 1.217 234 L HN 0.706 nan 8.230 nan 0.000 0.420 235 A N 3.007 125.798 122.820 -0.049 0.000 2.567 235 A HA 0.643 4.927 4.320 -0.060 0.000 0.289 235 A C 0.776 178.335 177.584 -0.041 0.000 1.177 235 A CA -0.130 51.854 52.037 -0.089 0.000 0.694 235 A CB 0.538 19.389 19.000 -0.248 0.000 1.292 235 A HN 0.799 nan 8.150 nan 0.000 0.425 236 G N -0.952 107.844 108.800 -0.007 0.000 2.498 236 G HA2 0.191 4.114 3.960 -0.060 0.000 0.219 236 G HA3 0.191 4.114 3.960 -0.060 0.000 0.219 236 G C 0.176 175.114 174.900 0.063 0.000 1.119 236 G CA 1.529 46.652 45.100 0.038 0.000 0.766 236 G HN 0.842 nan 8.290 nan 0.000 0.552 237 D N -2.423 118.007 120.400 0.050 0.000 2.619 237 D HA 0.347 4.951 4.640 -0.060 0.000 0.241 237 D C 0.512 176.816 176.300 0.006 0.000 1.087 237 D CA -0.924 53.089 54.000 0.022 0.000 0.851 237 D CB 1.265 42.081 40.800 0.027 0.000 1.474 237 D HN -0.086 nan 8.370 nan 0.000 0.478 238 F N 2.233 122.066 119.950 -0.195 0.000 2.661 238 F HA 0.072 4.562 4.527 -0.062 0.000 0.298 238 F C 1.050 176.744 175.800 -0.177 0.000 1.137 238 F CA 0.222 58.139 58.000 -0.138 0.000 1.454 238 F CB 0.388 39.373 39.000 -0.024 0.000 1.103 238 F HN 0.282 nan 8.300 nan 0.000 0.577 239 R N 0.251 120.624 120.500 -0.211 0.000 2.334 239 R HA 0.219 4.523 4.340 -0.060 0.000 0.216 239 R C 1.949 178.192 176.300 -0.096 0.000 0.905 239 R CA 0.601 56.559 56.100 -0.237 0.000 1.064 239 R CB -0.523 29.465 30.300 -0.519 0.000 1.046 239 R HN 0.180 nan 8.270 nan 0.000 0.508 240 A N 0.558 123.313 122.820 -0.107 0.000 2.009 240 A HA -0.226 4.057 4.320 -0.060 0.000 0.222 240 A C 1.718 179.271 177.584 -0.051 0.000 1.175 240 A CA 2.129 54.036 52.037 -0.216 0.000 0.651 240 A CB -0.393 18.226 19.000 -0.634 0.000 0.815 240 A HN 0.279 nan 8.150 nan 0.000 0.459 241 S N -0.905 114.783 115.700 -0.020 0.000 2.577 241 S HA 0.051 4.485 4.470 -0.060 0.000 0.219 241 S C 1.504 175.873 174.600 -0.385 0.000 0.962 241 S CA 0.225 58.407 58.200 -0.029 0.000 0.921 241 S CB 0.102 63.374 63.200 0.120 0.000 0.789 241 S HN 0.638 nan 8.310 nan 0.000 0.497 242 E N 1.940 121.806 120.200 -0.558 0.000 2.130 242 E HA -0.203 4.111 4.350 -0.060 0.000 0.196 242 E C 0.403 176.727 176.600 -0.459 0.000 0.998 242 E CA 1.337 57.166 56.400 -0.951 0.000 0.806 242 E CB 0.166 29.602 29.700 -0.440 0.000 0.738 242 E HN 0.744 nan 8.360 nan 0.000 0.459 243 Q N -1.843 117.859 119.800 -0.163 0.000 2.435 243 Q HA 0.319 4.623 4.340 -0.060 0.000 0.282 243 Q C 0.603 176.587 176.000 -0.026 0.000 1.020 243 Q CA -0.397 55.403 55.803 -0.006 0.000 0.820 243 Q CB 0.579 29.386 28.738 0.115 0.000 1.436 243 Q HN -0.021 nan 8.270 nan 0.000 0.395 244 I N 0.467 121.014 120.570 -0.039 0.000 2.264 244 I HA -0.207 3.927 4.170 -0.060 0.000 0.248 244 I C 0.692 176.808 176.117 -0.001 0.000 1.111 244 I CA 1.239 62.523 61.300 -0.027 0.000 1.382 244 I CB 0.165 38.113 38.000 -0.087 0.000 1.060 244 I HN 0.776 nan 8.210 nan 0.000 0.418 245 L N -0.200 121.019 121.223 -0.007 0.000 2.217 245 L HA -0.139 4.165 4.340 -0.060 0.000 0.211 245 L C 2.061 178.948 176.870 0.028 0.000 1.107 245 L CA 1.344 56.191 54.840 0.011 0.000 0.783 245 L CB -1.138 40.927 42.059 0.010 0.000 0.919 245 L HN 0.307 nan 8.230 nan 0.000 0.442 246 L N -0.374 120.864 121.223 0.026 0.000 2.109 246 L HA 0.004 4.308 4.340 -0.060 0.000 0.207 246 L C 2.433 179.387 176.870 0.139 0.000 1.086 246 L CA 1.828 56.698 54.840 0.050 0.000 0.760 246 L CB -0.785 41.293 42.059 0.032 0.000 0.910 246 L HN 0.141 nan 8.230 nan 0.000 0.437 247 A N -1.566 121.322 122.820 0.113 0.000 1.969 247 A HA -0.127 4.157 4.320 -0.060 0.000 0.218 247 A C 2.221 179.837 177.584 0.053 0.000 1.169 247 A CA 1.924 54.035 52.037 0.124 0.000 0.635 247 A CB -1.071 18.064 19.000 0.225 0.000 0.810 247 A HN 0.483 nan 8.150 nan 0.000 0.445 248 T N 0.384 114.967 114.554 0.049 0.000 2.674 248 T HA -0.073 4.241 4.350 -0.060 0.000 0.265 248 T C 2.272 176.997 174.700 0.042 0.000 1.039 248 T CA 1.769 63.884 62.100 0.024 0.000 1.150 248 T CB -0.502 68.382 68.868 0.026 0.000 0.864 248 T HN 0.598 nan 8.240 nan 0.000 0.427 249 A N 1.271 124.138 122.820 0.077 0.000 1.908 249 A HA -0.228 4.056 4.320 -0.060 0.000 0.218 249 A C 2.119 179.722 177.584 0.031 0.000 1.181 249 A CA 1.636 53.734 52.037 0.102 0.000 0.627 249 A CB -0.924 18.129 19.000 0.088 0.000 0.818 249 A HN 0.588 nan 8.150 nan 0.000 0.445 250 H N -0.570 118.480 119.070 -0.032 0.000 2.387 250 H HA -0.090 4.432 4.556 -0.058 0.000 0.299 250 H C 2.282 177.531 175.328 -0.131 0.000 1.090 250 H CA 1.951 57.950 56.048 -0.082 0.000 1.332 250 H CB -0.245 29.462 29.762 -0.092 0.000 1.386 250 H HN 0.498 nan 8.280 nan 0.000 0.516 251 T N 1.494 116.029 114.554 -0.032 0.000 2.746 251 T HA -0.111 4.203 4.350 -0.060 0.000 0.267 251 T C 2.199 176.831 174.700 -0.115 0.000 1.039 251 T CA 0.537 62.561 62.100 -0.127 0.000 1.142 251 T CB -0.242 68.532 68.868 -0.156 0.000 0.866 251 T HN 0.035 nan 8.240 nan 0.000 0.444 252 L N 0.912 122.084 121.223 -0.086 0.000 2.042 252 L HA -0.020 4.284 4.340 -0.060 0.000 0.210 252 L C 2.340 179.122 176.870 -0.146 0.000 1.076 252 L CA 1.521 56.288 54.840 -0.121 0.000 0.749 252 L CB -1.294 40.709 42.059 -0.093 0.000 0.893 252 L HN 0.314 nan 8.230 nan 0.000 0.432 253 L N -1.714 119.444 121.223 -0.109 0.000 2.093 253 L HA -0.193 4.111 4.340 -0.060 0.000 0.208 253 L C 2.454 179.246 176.870 -0.129 0.000 1.085 253 L CA 0.505 55.267 54.840 -0.130 0.000 0.755 253 L CB -0.564 41.430 42.059 -0.109 0.000 0.904 253 L HN 0.242 nan 8.230 nan 0.000 0.435 254 L N -0.015 121.136 121.223 -0.120 0.000 2.046 254 L HA -0.169 4.135 4.340 -0.060 0.000 0.208 254 L C 2.774 179.604 176.870 -0.066 0.000 1.077 254 L CA 1.619 56.395 54.840 -0.108 0.000 0.747 254 L CB -0.373 41.610 42.059 -0.126 0.000 0.896 254 L HN 0.065 nan 8.230 nan 0.000 0.432 255 R N -0.551 119.887 120.500 -0.104 0.000 2.081 255 R HA -0.204 4.100 4.340 -0.060 0.000 0.235 255 R C 2.225 178.463 176.300 -0.103 0.000 1.131 255 R CA 1.447 57.485 56.100 -0.104 0.000 0.960 255 R CB -0.400 29.815 30.300 -0.142 0.000 0.856 255 R HN 0.399 nan 8.270 nan 0.000 0.436 256 E N 0.302 120.416 120.200 -0.143 0.000 2.110 256 E HA -0.227 4.086 4.350 -0.060 0.000 0.193 256 E C 1.746 178.273 176.600 -0.120 0.000 0.988 256 E CA 1.671 57.959 56.400 -0.187 0.000 0.804 256 E CB -0.171 29.344 29.700 -0.308 0.000 0.745 256 E HN 0.456 nan 8.360 nan 0.000 0.458 257 H N -0.151 118.846 119.070 -0.121 0.000 2.319 257 H HA -0.064 4.458 4.556 -0.057 0.000 0.299 257 H C 1.677 176.984 175.328 -0.034 0.000 1.092 257 H CA 2.263 58.285 56.048 -0.045 0.000 1.302 257 H CB -0.124 29.659 29.762 0.036 0.000 1.373 257 H HN 0.131 nan 8.280 nan 0.000 0.497 258 N N 0.374 119.117 118.700 0.072 0.000 2.166 258 N HA -0.138 4.566 4.740 -0.060 0.000 0.186 258 N C 2.024 177.491 175.510 -0.072 0.000 1.019 258 N CA 0.916 53.982 53.050 0.027 0.000 0.856 258 N CB -0.379 38.153 38.487 0.076 0.000 0.993 258 N HN 0.374 nan 8.380 nan 0.000 0.426 259 R N 0.414 120.859 120.500 -0.093 0.000 2.082 259 R HA -0.107 4.197 4.340 -0.060 0.000 0.234 259 R C 1.749 177.961 176.300 -0.148 0.000 1.136 259 R CA 1.141 57.172 56.100 -0.114 0.000 0.935 259 R CB -0.447 29.771 30.300 -0.136 0.000 0.842 259 R HN 0.088 nan 8.270 nan 0.000 0.430 260 L N 0.622 121.726 121.223 -0.200 0.000 2.013 260 L HA -0.167 4.136 4.340 -0.060 0.000 0.212 260 L C 2.536 179.275 176.870 -0.218 0.000 1.073 260 L CA 2.163 56.860 54.840 -0.238 0.000 0.753 260 L CB -1.189 40.697 42.059 -0.288 0.000 0.890 260 L HN 0.284 nan 8.230 nan 0.000 0.432 261 A N -0.075 122.593 122.820 -0.253 0.000 1.933 261 A HA -0.204 4.080 4.320 -0.060 0.000 0.218 261 A C 2.309 179.845 177.584 -0.079 0.000 1.175 261 A CA 1.645 53.575 52.037 -0.178 0.000 0.628 261 A CB -0.475 18.398 19.000 -0.211 0.000 0.814 261 A HN 0.587 nan 8.150 nan 0.000 0.444 262 R N -1.308 119.147 120.500 -0.076 0.000 2.200 262 R HA 0.106 4.410 4.340 -0.060 0.000 0.208 262 R C 1.186 177.450 176.300 -0.060 0.000 1.033 262 R CA 0.935 57.007 56.100 -0.047 0.000 1.000 262 R CB -0.197 30.084 30.300 -0.032 0.000 0.906 262 R HN 0.271 nan 8.270 nan 0.000 0.462 263 E N 1.406 121.555 120.200 -0.086 0.000 2.216 263 E HA -0.013 4.301 4.350 -0.060 0.000 0.192 263 E C 1.989 178.531 176.600 -0.097 0.000 0.988 263 E CA 0.680 57.025 56.400 -0.092 0.000 0.834 263 E CB 0.064 29.695 29.700 -0.115 0.000 0.772 263 E HN 0.400 nan 8.360 nan 0.000 0.479 264 L N 0.493 121.660 121.223 -0.094 0.000 2.240 264 L HA -0.085 4.219 4.340 -0.060 0.000 0.211 264 L C 2.378 179.180 176.870 -0.114 0.000 1.106 264 L CA 0.665 55.452 54.840 -0.089 0.000 0.793 264 L CB -0.095 41.978 42.059 0.022 0.000 0.927 264 L HN -0.010 nan 8.230 nan 0.000 0.446 265 K N 0.824 121.190 120.400 -0.058 0.000 2.103 265 K HA -0.138 4.146 4.320 -0.060 0.000 0.204 265 K C 1.957 178.510 176.600 -0.078 0.000 1.052 265 K CA 1.413 57.670 56.287 -0.049 0.000 0.945 265 K CB 0.043 32.539 32.500 -0.007 0.000 0.722 265 K HN 0.044 nan 8.250 nan 0.000 0.443 266 K N 0.126 120.483 120.400 -0.071 0.000 2.063 266 K HA -0.094 4.189 4.320 -0.060 0.000 0.208 266 K C 1.990 178.540 176.600 -0.083 0.000 1.048 266 K CA 1.689 57.938 56.287 -0.062 0.000 0.928 266 K CB -0.170 32.299 32.500 -0.052 0.000 0.713 266 K HN 0.155 nan 8.250 nan 0.000 0.442 267 L N 0.540 121.690 121.223 -0.122 0.000 2.179 267 L HA -0.061 4.243 4.340 -0.060 0.000 0.208 267 L C 0.338 177.074 176.870 -0.224 0.000 1.096 267 L CA 0.599 55.353 54.840 -0.143 0.000 0.779 267 L CB -0.017 41.960 42.059 -0.136 0.000 0.922 267 L HN 0.146 nan 8.230 nan 0.000 0.443 268 N N -0.369 118.109 118.700 -0.371 0.000 2.790 268 N HA 0.191 4.895 4.740 -0.060 0.000 0.256 268 N C -2.165 173.127 175.510 -0.363 0.000 1.409 268 N CA -0.952 51.757 53.050 -0.569 0.000 0.799 268 N CB 1.251 38.791 38.487 -1.578 0.000 1.170 268 N HN -0.094 nan 8.380 nan 0.000 0.507 269 P HA -0.140 nan 4.420 nan 0.000 0.222 269 P C 1.252 178.601 177.300 0.082 0.000 1.147 269 P CA 1.203 64.311 63.100 0.013 0.000 0.790 269 P CB 0.045 31.773 31.700 0.047 0.000 0.780 270 H N -3.989 115.095 119.070 0.023 0.000 2.535 270 H HA 0.004 4.524 4.556 -0.059 0.000 0.273 270 H C 0.240 175.723 175.328 0.258 0.000 0.983 270 H CA -0.173 55.944 56.048 0.115 0.000 1.238 270 H CB -0.996 28.831 29.762 0.107 0.000 1.412 270 H HN 0.055 nan 8.280 nan 0.000 0.562 271 W N 4.693 125.748 121.300 -0.407 0.000 2.223 271 W HA 0.030 4.646 4.660 -0.074 0.000 0.334 271 W C 0.734 177.206 176.519 -0.079 0.000 1.334 271 W CA -0.544 56.656 57.345 -0.242 0.000 1.246 271 W CB -0.021 29.304 29.460 -0.225 0.000 1.184 271 W HN 0.361 nan 8.180 nan 0.000 0.563 272 N N 0.742 119.522 118.700 0.133 0.000 2.379 272 N HA 0.267 4.970 4.740 -0.060 0.000 0.260 272 N C 1.218 176.766 175.510 0.063 0.000 1.254 272 N CA 0.116 53.213 53.050 0.080 0.000 0.958 272 N CB -0.299 38.214 38.487 0.044 0.000 1.208 272 N HN 0.421 nan 8.380 nan 0.000 0.532 273 G N -0.557 108.271 108.800 0.047 0.000 2.440 273 G HA2 -0.345 3.578 3.960 -0.060 0.000 0.218 273 G HA3 -0.345 3.578 3.960 -0.060 0.000 0.218 273 G C 1.225 176.146 174.900 0.036 0.000 1.154 273 G CA 1.228 46.356 45.100 0.045 0.000 0.767 273 G HN 0.747 nan 8.290 nan 0.000 0.552 274 E N 0.580 120.778 120.200 -0.003 0.000 2.077 274 E HA -0.108 4.206 4.350 -0.060 0.000 0.193 274 E C 2.309 178.875 176.600 -0.056 0.000 0.989 274 E CA 1.516 57.904 56.400 -0.019 0.000 0.800 274 E CB -0.256 29.419 29.700 -0.041 0.000 0.746 274 E HN 0.481 nan 8.360 nan 0.000 0.452 275 K N -0.543 119.786 120.400 -0.119 0.000 2.097 275 K HA -0.069 4.214 4.320 -0.060 0.000 0.205 275 K C 1.834 178.285 176.600 -0.248 0.000 1.050 275 K CA 0.826 56.939 56.287 -0.290 0.000 0.938 275 K CB -0.011 32.192 32.500 -0.495 0.000 0.718 275 K HN 0.144 nan 8.250 nan 0.000 0.442 276 L N 0.553 121.757 121.223 -0.032 0.000 2.056 276 L HA -0.184 4.120 4.340 -0.060 0.000 0.207 276 L C 2.256 179.129 176.870 0.005 0.000 1.078 276 L CA 1.638 56.520 54.840 0.069 0.000 0.749 276 L CB -1.329 40.804 42.059 0.123 0.000 0.901 276 L HN 0.284 nan 8.230 nan 0.000 0.433 277 Y N 0.936 121.186 120.300 -0.082 0.000 2.114 277 Y HA -0.253 4.266 4.550 -0.051 0.000 0.284 277 Y C 2.728 178.525 175.900 -0.171 0.000 1.143 277 Y CA 1.664 59.749 58.100 -0.024 0.000 1.135 277 Y CB -0.083 38.355 38.460 -0.035 0.000 0.980 277 Y HN 0.193 nan 8.280 nan 0.000 0.499 278 Q N 0.356 119.909 119.800 -0.412 0.000 2.084 278 Q HA -0.171 4.132 4.340 -0.060 0.000 0.202 278 Q C 2.062 177.675 176.000 -0.645 0.000 0.978 278 Q CA 1.615 56.933 55.803 -0.808 0.000 0.844 278 Q CB -0.292 27.624 28.738 -1.370 0.000 0.898 278 Q HN 0.618 nan 8.270 nan 0.000 0.426 279 E N 0.567 120.529 120.200 -0.397 0.000 2.072 279 E HA -0.072 4.241 4.350 -0.060 0.000 0.191 279 E C 1.927 178.481 176.600 -0.077 0.000 0.985 279 E CA 0.977 57.326 56.400 -0.084 0.000 0.801 279 E CB -0.119 29.617 29.700 0.061 0.000 0.750 279 E HN 0.294 nan 8.360 nan 0.000 0.452 280 A N 1.648 124.359 122.820 -0.182 0.000 1.902 280 A HA -0.210 4.074 4.320 -0.060 0.000 0.217 280 A C 2.231 179.735 177.584 -0.133 0.000 1.181 280 A CA 1.754 53.651 52.037 -0.234 0.000 0.623 280 A CB -0.527 18.173 19.000 -0.500 0.000 0.818 280 A HN 0.148 nan 8.150 nan 0.000 0.443 281 R N -0.043 120.294 120.500 -0.272 0.000 2.083 281 R HA -0.204 4.100 4.340 -0.060 0.000 0.237 281 R C 2.285 178.494 176.300 -0.153 0.000 1.137 281 R CA 2.136 57.971 56.100 -0.442 0.000 0.951 281 R CB -0.310 29.325 30.300 -1.107 0.000 0.851 281 R HN 0.528 nan 8.270 nan 0.000 0.434 282 K N 0.246 120.588 120.400 -0.097 0.000 2.063 282 K HA -0.142 4.141 4.320 -0.060 0.000 0.208 282 K C 2.048 178.837 176.600 0.314 0.000 1.048 282 K CA 1.770 58.128 56.287 0.118 0.000 0.928 282 K CB -0.101 32.510 32.500 0.185 0.000 0.713 282 K HN 0.260 nan 8.250 nan 0.000 0.442 283 I N 0.709 121.419 120.570 0.234 0.000 2.202 283 I HA -0.262 3.872 4.170 -0.060 0.000 0.242 283 I C 2.252 178.439 176.117 0.117 0.000 1.091 283 I CA 0.489 61.887 61.300 0.163 0.000 1.368 283 I CB -0.176 37.771 38.000 -0.089 0.000 1.058 283 I HN 0.204 nan 8.210 nan 0.000 0.410 284 L N 1.151 122.438 121.223 0.106 0.000 2.042 284 L HA -0.135 4.169 4.340 -0.060 0.000 0.210 284 L C 2.340 179.366 176.870 0.261 0.000 1.076 284 L CA 2.216 57.146 54.840 0.150 0.000 0.749 284 L CB -1.254 40.927 42.059 0.203 0.000 0.893 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 G N -1.504 107.445 108.800 0.248 0.000 2.422 285 G HA2 -0.211 3.713 3.960 -0.060 0.000 0.218 285 G HA3 -0.211 3.713 3.960 -0.060 0.000 0.218 285 G C 1.590 176.611 174.900 0.201 0.000 1.146 285 G CA 0.721 45.968 45.100 0.245 0.000 0.769 285 G HN 0.611 nan 8.290 nan 0.000 0.547 286 A N 0.370 123.300 122.820 0.184 0.000 1.930 286 A HA 0.112 4.396 4.320 -0.060 0.000 0.217 286 A C 2.117 179.612 177.584 -0.149 0.000 1.175 286 A CA 1.409 53.448 52.037 0.005 0.000 0.627 286 A CB -0.492 18.527 19.000 0.031 0.000 0.815 286 A HN 0.427 nan 8.150 nan 0.000 0.443 287 F N 1.131 121.009 119.950 -0.120 0.000 2.102 287 F HA -0.191 4.251 4.527 -0.142 0.000 0.298 287 F C 1.973 177.806 175.800 0.055 0.000 1.105 287 F CA 1.786 59.730 58.000 -0.093 0.000 1.239 287 F CB -0.065 38.910 39.000 -0.042 0.000 0.991 287 F HN 0.148 nan 8.300 nan 0.000 0.474 288 I N 0.615 121.403 120.570 0.363 0.000 2.208 288 I HA -0.315 3.819 4.170 -0.060 0.000 0.245 288 I C 2.313 178.631 176.117 0.335 0.000 1.097 288 I CA 1.539 63.114 61.300 0.458 0.000 1.363 288 I CB -1.696 36.557 38.000 0.422 0.000 1.051 288 I HN 0.381 nan 8.210 nan 0.000 0.413 289 Q N 0.495 120.397 119.800 0.170 0.000 2.096 289 Q HA -0.167 4.137 4.340 -0.060 0.000 0.204 289 Q C 2.435 178.485 176.000 0.084 0.000 0.982 289 Q CA 1.486 57.368 55.803 0.133 0.000 0.850 289 Q CB -0.048 28.529 28.738 -0.269 0.000 0.901 289 Q HN 0.517 nan 8.270 nan 0.000 0.422 290 I N 0.375 120.785 120.570 -0.266 0.000 2.163 290 I HA -0.256 3.877 4.170 -0.060 0.000 0.240 290 I C 2.085 178.147 176.117 -0.093 0.000 1.081 290 I CA 0.652 61.769 61.300 -0.307 0.000 1.353 290 I CB -0.297 37.305 38.000 -0.665 0.000 1.054 290 I HN 0.216 nan 8.210 nan 0.000 0.407 291 I N 0.803 121.233 120.570 -0.234 0.000 2.163 291 I HA -0.278 3.856 4.170 -0.060 0.000 0.243 291 I C 2.639 178.792 176.117 0.060 0.000 1.085 291 I CA 1.882 63.046 61.300 -0.227 0.000 1.347 291 I CB -1.886 35.732 38.000 -0.637 0.000 1.044 291 I HN 0.259 nan 8.210 nan 0.000 0.408 292 T N 0.930 115.692 114.554 0.347 0.000 2.708 292 T HA -0.157 4.157 4.350 -0.060 0.000 0.266 292 T C 1.777 176.683 174.700 0.344 0.000 1.037 292 T CA 1.561 63.976 62.100 0.526 0.000 1.146 292 T CB -0.337 68.939 68.868 0.680 0.000 0.865 292 T HN 0.104 nan 8.240 nan 0.000 0.435 293 F N 0.488 120.599 119.950 0.268 0.000 2.387 293 F HA 0.287 4.776 4.527 -0.063 0.000 0.294 293 F C 2.521 178.434 175.800 0.188 0.000 1.093 293 F CA 0.308 58.464 58.000 0.260 0.000 1.420 293 F CB -0.102 39.174 39.000 0.460 0.000 1.086 293 F HN -0.071 nan 8.300 nan 0.000 0.531 294 R N 0.016 120.705 120.500 0.315 0.000 2.090 294 R HA -0.047 4.257 4.340 -0.060 0.000 0.219 294 R C 1.225 177.599 176.300 0.123 0.000 1.100 294 R CA 1.471 57.693 56.100 0.203 0.000 0.991 294 R CB -0.035 30.360 30.300 0.158 0.000 0.893 294 R HN 0.105 nan 8.270 nan 0.000 0.443 295 D N -1.041 119.427 120.400 0.113 0.000 2.338 295 D HA -0.074 4.529 4.640 -0.060 0.000 0.224 295 D C 1.357 177.657 176.300 -0.000 0.000 0.967 295 D CA 0.750 54.822 54.000 0.120 0.000 0.896 295 D CB -0.189 40.771 40.800 0.266 0.000 1.028 295 D HN 0.174 nan 8.370 nan 0.000 0.493 296 Y N 1.520 121.687 120.300 -0.222 0.000 2.230 296 Y HA 0.111 4.624 4.550 -0.062 0.000 0.294 296 Y C 2.114 177.919 175.900 -0.158 0.000 1.120 296 Y CA 0.910 58.804 58.100 -0.343 0.000 1.129 296 Y CB -0.340 37.953 38.460 -0.278 0.000 1.040 296 Y HN -0.205 nan 8.280 nan 0.000 0.519 297 L N 0.566 121.633 121.223 -0.261 0.000 2.042 297 L HA -0.150 4.153 4.340 -0.060 0.000 0.210 297 L C -0.580 176.116 176.870 -0.290 0.000 1.076 297 L CA 1.304 55.892 54.840 -0.420 0.000 0.749 297 L CB -1.815 39.924 42.059 -0.533 0.000 0.893 297 L HN 0.225 nan 8.230 nan 0.000 0.432 298 P HA -0.169 nan 4.420 nan 0.000 0.219 298 P C 1.567 178.781 177.300 -0.144 0.000 1.146 298 P CA 1.418 64.450 63.100 -0.113 0.000 0.808 298 P CB -0.107 31.560 31.700 -0.055 0.000 0.779 299 I N -5.636 114.816 120.570 -0.196 0.000 3.883 299 I HA 0.081 4.215 4.170 -0.060 0.000 0.326 299 I C 1.199 177.191 176.117 -0.209 0.000 1.283 299 I CA 0.259 61.429 61.300 -0.217 0.000 1.161 299 I CB -0.148 37.692 38.000 -0.267 0.000 1.012 299 I HN -0.249 nan 8.210 nan 0.000 0.421 300 V N 0.718 120.491 119.914 -0.236 0.000 2.521 300 V HA -0.010 4.074 4.120 -0.060 0.000 0.239 300 V C 2.193 178.165 176.094 -0.203 0.000 1.053 300 V CA 0.911 63.087 62.300 -0.206 0.000 1.073 300 V CB -0.101 31.497 31.823 -0.375 0.000 0.746 300 V HN 0.288 nan 8.190 nan 0.000 0.476 301 L N 0.515 121.625 121.223 -0.188 0.000 2.240 301 L HA 0.341 4.645 4.340 -0.060 0.000 0.211 301 L C 1.439 178.276 176.870 -0.055 0.000 1.106 301 L CA 1.525 56.303 54.840 -0.103 0.000 0.793 301 L CB -1.577 40.450 42.059 -0.055 0.000 0.927 301 L HN 0.521 nan 8.230 nan 0.000 0.446 305 E N 1.411 121.641 120.200 0.049 0.000 2.435 305 E HA 0.152 4.466 4.350 -0.060 0.000 0.195 305 E C 1.530 178.226 176.600 0.160 0.000 1.029 305 E CA 0.726 57.201 56.400 0.126 0.000 0.865 305 E CB -0.225 29.639 29.700 0.272 0.000 0.833 305 E HN 0.618 nan 8.360 nan 0.000 0.510 306 M N 1.290 120.946 119.600 0.094 0.000 2.088 306 M HA -0.286 4.158 4.480 -0.060 0.000 0.256 306 M C 2.019 178.369 176.300 0.082 0.000 1.071 306 M CA 1.867 57.221 55.300 0.089 0.000 1.097 306 M CB -0.110 32.506 32.600 0.027 0.000 1.315 306 M HN -0.046 nan 8.290 nan 0.000 0.406 307 Q N -0.478 119.336 119.800 0.024 0.000 2.124 307 Q HA -0.244 4.059 4.340 -0.060 0.000 0.202 307 Q C 2.162 178.118 176.000 -0.074 0.000 0.977 307 Q CA 1.929 57.728 55.803 -0.007 0.000 0.850 307 Q CB -0.372 28.351 28.738 -0.026 0.000 0.901 307 Q HN 0.642 nan 8.270 nan 0.000 0.429 308 K N 0.024 120.317 120.400 -0.177 0.000 2.103 308 K HA -0.191 4.093 4.320 -0.060 0.000 0.207 308 K C 1.212 177.479 176.600 -0.555 0.000 1.048 308 K CA 1.591 57.608 56.287 -0.449 0.000 0.930 308 K CB -0.029 32.072 32.500 -0.666 0.000 0.716 308 K HN 0.251 nan 8.250 nan 0.000 0.444 309 W N -0.050 121.259 121.300 0.017 0.000 2.808 309 W HA 0.296 4.918 4.660 -0.062 0.000 0.266 309 W C 0.041 176.593 176.519 0.054 0.000 1.247 309 W CA -0.587 56.777 57.345 0.032 0.000 1.440 309 W CB 0.636 30.125 29.460 0.048 0.000 1.040 309 W HN -0.162 nan 8.180 nan 0.000 0.606 310 I N 2.418 123.130 120.570 0.237 0.000 2.595 310 I HA 0.219 4.353 4.170 -0.060 0.000 0.275 310 I C -2.149 174.053 176.117 0.141 0.000 1.092 310 I CA -1.984 59.440 61.300 0.207 0.000 1.145 310 I CB 0.814 38.958 38.000 0.239 0.000 1.276 310 I HN -0.412 nan 8.210 nan 0.000 0.497 311 P HA 0.338 nan 4.420 nan 0.000 0.274 311 P C -2.561 174.802 177.300 0.104 0.000 1.246 311 P CA -1.535 61.605 63.100 0.068 0.000 0.795 311 P CB -0.364 31.352 31.700 0.027 0.000 1.006 312 P HA 0.003 nan 4.420 nan 0.000 0.266 312 P C -0.383 176.999 177.300 0.138 0.000 1.195 312 P CA 0.164 63.341 63.100 0.129 0.000 0.768 312 P CB -0.097 31.658 31.700 0.091 0.000 0.838 313 Y N 2.479 122.797 120.300 0.029 0.000 2.717 313 Y HA -0.077 4.440 4.550 -0.054 0.000 0.330 313 Y C 1.221 177.110 175.900 -0.018 0.000 1.217 313 Y CA 0.905 58.992 58.100 -0.021 0.000 1.506 313 Y CB 0.317 38.763 38.460 -0.023 0.000 1.268 313 Y HN 0.426 nan 8.280 nan 0.000 0.561 314 Q N 4.270 123.752 119.800 -0.530 0.000 2.149 314 Q HA 0.349 4.652 4.340 -0.060 0.000 0.221 314 Q C 0.332 175.957 176.000 -0.624 0.000 0.807 314 Q CA 0.249 55.788 55.803 -0.439 0.000 1.000 314 Q CB 0.882 29.479 28.738 -0.234 0.000 1.157 314 Q HN 1.033 nan 8.270 nan 0.000 0.487 315 G N 1.081 109.084 108.800 -1.329 0.000 2.497 315 G HA2 -0.238 3.685 3.960 -0.060 0.000 0.686 315 G HA3 -0.238 3.685 3.960 -0.060 0.000 0.686 315 G C -1.501 173.180 174.900 -0.364 0.000 1.288 315 G CA -1.029 43.601 45.100 -0.782 0.000 0.899 315 G HN 0.151 nan 8.290 nan 0.000 0.608 316 Y N 1.711 121.949 120.300 -0.103 0.000 2.526 316 Y HA 0.530 5.045 4.550 -0.058 0.000 0.330 316 Y C 0.372 176.251 175.900 -0.035 0.000 1.156 316 Y CA -0.528 57.582 58.100 0.016 0.000 1.419 316 Y CB 0.895 39.381 38.460 0.042 0.000 1.250 316 Y HN 0.594 nan 8.280 nan 0.000 0.540 317 N N 5.916 124.307 118.700 -0.515 0.000 2.564 317 N HA 0.062 4.766 4.740 -0.060 0.000 0.248 317 N C 0.330 175.419 175.510 -0.702 0.000 0.986 317 N CA -0.312 52.436 53.050 -0.504 0.000 0.921 317 N CB 0.172 38.526 38.487 -0.220 0.000 1.136 317 N HN 0.936 nan 8.380 nan 0.000 0.509 318 N N 1.071 119.303 118.700 -0.780 0.000 2.573 318 N HA -0.075 4.629 4.740 -0.060 0.000 0.187 318 N C 0.036 175.450 175.510 -0.160 0.000 1.107 318 N CA 0.325 53.094 53.050 -0.469 0.000 0.918 318 N CB 0.257 38.595 38.487 -0.249 0.000 0.966 318 N HN 0.138 nan 8.380 nan 0.000 0.448 319 S N 0.207 115.819 115.700 -0.147 0.000 2.535 319 S HA 0.149 4.583 4.470 -0.060 0.000 0.214 319 S C 0.554 175.138 174.600 -0.026 0.000 0.980 319 S CA -0.441 57.722 58.200 -0.061 0.000 0.907 319 S CB 0.551 63.714 63.200 -0.062 0.000 0.790 319 S HN 0.094 nan 8.310 nan 0.000 0.510 320 V N 3.152 123.047 119.914 -0.033 0.000 2.583 320 V HA 0.188 4.272 4.120 -0.060 0.000 0.287 320 V C 0.005 176.145 176.094 0.077 0.000 1.051 320 V CA -0.717 61.594 62.300 0.018 0.000 1.010 320 V CB 1.249 33.083 31.823 0.017 0.000 0.988 320 V HN 0.183 nan 8.190 nan 0.000 0.478 321 D N 7.092 127.546 120.400 0.089 0.000 2.352 321 D HA 0.248 4.852 4.640 -0.060 0.000 0.245 321 D C -1.570 174.811 176.300 0.135 0.000 1.224 321 D CA -1.995 52.079 54.000 0.122 0.000 0.879 321 D CB 1.694 42.575 40.800 0.135 0.000 1.057 321 D HN 0.246 nan 8.370 nan 0.000 0.491 322 P HA 0.040 nan 4.420 nan 0.000 0.245 322 P C 0.024 177.299 177.300 -0.042 0.000 1.206 322 P CA 0.067 63.225 63.100 0.096 0.000 0.781 322 P CB 0.288 32.105 31.700 0.195 0.000 0.994 323 R N 0.467 120.962 120.500 -0.008 0.000 2.623 323 R HA 0.145 4.449 4.340 -0.060 0.000 0.271 323 R C 0.484 176.737 176.300 -0.079 0.000 1.043 323 R CA -0.500 55.565 56.100 -0.059 0.000 1.083 323 R CB 0.189 30.492 30.300 0.005 0.000 0.974 323 R HN 0.007 nan 8.270 nan 0.000 0.436 324 I N 2.391 122.870 120.570 -0.152 0.000 2.556 324 I HA -0.049 4.085 4.170 -0.060 0.000 0.284 324 I C 1.082 177.075 176.117 -0.207 0.000 1.114 324 I CA 0.355 61.518 61.300 -0.228 0.000 1.418 324 I CB 0.528 38.423 38.000 -0.175 0.000 1.394 324 I HN 0.690 nan 8.210 nan 0.000 0.552 325 S N 5.274 120.741 115.700 -0.389 0.000 2.632 325 S HA 0.211 4.645 4.470 -0.060 0.000 0.271 325 S C 1.052 175.464 174.600 -0.314 0.000 1.260 325 S CA -0.657 57.205 58.200 -0.564 0.000 1.010 325 S CB 1.478 63.723 63.200 -1.593 0.000 0.965 325 S HN 0.622 nan 8.310 nan 0.000 0.534 326 N N 0.714 119.299 118.700 -0.191 0.000 2.069 326 N HA -0.138 4.566 4.740 -0.060 0.000 0.191 326 N C 1.715 177.227 175.510 0.005 0.000 1.031 326 N CA 1.519 54.578 53.050 0.015 0.000 0.852 326 N CB -0.716 37.866 38.487 0.159 0.000 1.018 326 N HN 0.549 nan 8.380 nan 0.000 0.423 327 V N 0.754 120.566 119.914 -0.171 0.000 2.490 327 V HA -0.198 3.886 4.120 -0.060 0.000 0.250 327 V C 2.090 178.058 176.094 -0.209 0.000 1.061 327 V CA 1.507 63.650 62.300 -0.260 0.000 1.064 327 V CB -0.752 30.512 31.823 -0.932 0.000 0.670 327 V HN 0.281 nan 8.190 nan 0.000 0.461 328 F N 1.984 121.674 119.950 -0.433 0.000 2.126 328 F HA -0.229 4.261 4.527 -0.062 0.000 0.299 328 F C 2.666 178.373 175.800 -0.155 0.000 1.096 328 F CA 2.451 60.272 58.000 -0.298 0.000 1.255 328 F CB -0.797 37.988 39.000 -0.358 0.000 0.997 328 F HN 0.394 nan 8.300 nan 0.000 0.479 329 T N -2.295 112.163 114.554 -0.160 0.000 2.977 329 T HA -0.201 4.113 4.350 -0.060 0.000 0.271 329 T C 1.641 175.980 174.700 -0.601 0.000 1.105 329 T CA 1.478 63.355 62.100 -0.372 0.000 1.116 329 T CB -1.039 67.582 68.868 -0.412 0.000 0.878 329 T HN 0.328 nan 8.240 nan 0.000 0.509 330 F N 0.844 120.700 119.950 -0.157 0.000 2.505 330 F HA 0.560 5.051 4.527 -0.059 0.000 0.289 330 F C 2.770 178.574 175.800 0.006 0.000 1.101 330 F CA 0.014 57.972 58.000 -0.069 0.000 1.446 330 F CB -0.403 38.571 39.000 -0.043 0.000 1.123 330 F HN 0.198 nan 8.300 nan 0.000 0.564 331 A N 0.045 122.879 122.820 0.024 0.000 1.898 331 A HA -0.196 4.088 4.320 -0.060 0.000 0.216 331 A C 1.901 179.558 177.584 0.122 0.000 1.181 331 A CA 1.132 53.179 52.037 0.018 0.000 0.620 331 A CB -1.071 17.869 19.000 -0.101 0.000 0.819 331 A HN 0.353 nan 8.150 nan 0.000 0.442 332 F N 0.762 120.496 119.950 -0.360 0.000 2.771 332 F HA 0.089 4.578 4.527 -0.063 0.000 0.299 332 F C 1.772 177.318 175.800 -0.423 0.000 1.177 332 F CA 0.220 57.998 58.000 -0.369 0.000 1.450 332 F CB -0.464 38.079 39.000 -0.760 0.000 1.114 332 F HN 0.190 nan 8.300 nan 0.000 0.587 333 R N -0.144 120.292 120.500 -0.105 0.000 2.328 333 R HA -0.083 4.221 4.340 -0.060 0.000 0.206 333 R C 1.811 178.075 176.300 -0.061 0.000 0.990 333 R CA 0.296 56.218 56.100 -0.298 0.000 1.085 333 R CB -0.698 29.528 30.300 -0.124 0.000 0.998 333 R HN 0.379 nan 8.270 nan 0.000 0.484 334 F N -1.805 118.181 119.950 0.059 0.000 2.365 334 F HA 0.098 4.588 4.527 -0.062 0.000 0.300 334 F C 1.869 177.706 175.800 0.062 0.000 1.090 334 F CA 0.722 58.757 58.000 0.058 0.000 1.408 334 F CB -0.817 38.207 39.000 0.040 0.000 1.060 334 F HN -0.143 nan 8.300 nan 0.000 0.534 335 G N -0.073 108.251 108.800 -0.792 0.000 2.448 335 G HA2 -0.244 3.680 3.960 -0.060 0.000 0.219 335 G HA3 -0.244 3.680 3.960 -0.060 0.000 0.219 335 G C 1.257 176.128 174.900 -0.048 0.000 1.127 335 G CA 1.005 45.801 45.100 -0.507 0.000 0.766 335 G HN 0.619 nan 8.290 nan 0.000 0.552 336 H N -0.216 118.864 119.070 0.016 0.000 2.457 336 H HA 0.031 4.551 4.556 -0.060 0.000 0.297 336 H C 2.272 177.716 175.328 0.194 0.000 1.092 336 H CA 0.865 56.991 56.048 0.131 0.000 1.309 336 H CB 0.009 29.915 29.762 0.240 0.000 1.382 336 H HN 0.352 nan 8.280 nan 0.000 0.535 337 M N 0.126 119.917 119.600 0.318 0.000 2.561 337 M HA 0.004 4.448 4.480 -0.060 0.000 0.238 337 M C 0.640 177.072 176.300 0.219 0.000 1.131 337 M CA 0.831 56.286 55.300 0.258 0.000 1.046 337 M CB 0.365 33.082 32.600 0.196 0.000 1.532 337 M HN 0.290 nan 8.290 nan 0.000 0.497 338 E N 0.301 120.625 120.200 0.206 0.000 2.498 338 E HA 0.125 4.439 4.350 -0.060 0.000 0.203 338 E C -0.154 176.551 176.600 0.175 0.000 1.013 338 E CA -0.137 56.382 56.400 0.199 0.000 0.927 338 E CB 0.948 30.767 29.700 0.198 0.000 1.012 338 E HN 0.164 nan 8.360 nan 0.000 0.482 339 V N 4.165 124.182 119.914 0.173 0.000 2.432 339 V HA 0.174 4.257 4.120 -0.060 0.000 0.271 339 V C -2.015 174.182 176.094 0.171 0.000 1.046 339 V CA -1.626 60.768 62.300 0.157 0.000 0.945 339 V CB 0.569 32.485 31.823 0.154 0.000 0.992 339 V HN 0.031 nan 8.190 nan 0.000 0.471 340 P HA 0.239 nan 4.420 nan 0.000 0.279 340 P C 0.690 178.069 177.300 0.132 0.000 1.276 340 P CA -0.517 62.673 63.100 0.149 0.000 0.801 340 P CB 0.785 32.562 31.700 0.127 0.000 1.127 341 S N -2.234 113.541 115.700 0.125 0.000 2.496 341 S HA 0.063 4.496 4.470 -0.060 0.000 0.224 341 S C 0.763 175.402 174.600 0.066 0.000 0.996 341 S CA 0.614 58.876 58.200 0.103 0.000 0.927 341 S CB -1.069 62.192 63.200 0.101 0.000 0.774 341 S HN 0.715 nan 8.310 nan 0.000 0.524 342 T N -1.351 113.236 114.554 0.056 0.000 2.901 342 T HA 0.755 5.069 4.350 -0.060 0.000 0.293 342 T C -0.983 173.728 174.700 0.017 0.000 1.084 342 T CA -0.788 61.327 62.100 0.024 0.000 1.008 342 T CB 1.829 70.717 68.868 0.032 0.000 1.170 342 T HN -0.003 nan 8.240 nan 0.000 0.509 343 V N 1.464 121.372 119.914 -0.011 0.000 2.656 343 V HA 0.702 4.786 4.120 -0.060 0.000 0.307 343 V C -0.249 175.838 176.094 -0.011 0.000 1.051 343 V CA -0.682 61.610 62.300 -0.013 0.000 0.893 343 V CB 2.201 33.995 31.823 -0.048 0.000 0.999 343 V HN 1.145 nan 8.190 nan 0.000 0.426 344 S N 3.211 118.913 115.700 0.003 0.000 2.568 344 S HA 0.744 5.178 4.470 -0.060 0.000 0.302 344 S C -0.596 173.993 174.600 -0.019 0.000 1.082 344 S CA -0.826 57.380 58.200 0.010 0.000 1.009 344 S CB 1.742 64.963 63.200 0.034 0.000 1.069 344 S HN 0.650 nan 8.310 nan 0.000 0.500 345 R N 1.454 121.952 120.500 -0.003 0.000 2.343 345 R HA 0.604 4.908 4.340 -0.060 0.000 0.320 345 R C -1.048 175.251 176.300 -0.001 0.000 0.956 345 R CA -0.169 55.888 56.100 -0.072 0.000 0.836 345 R CB 0.659 30.903 30.300 -0.093 0.000 1.151 345 R HN 0.474 nan 8.270 nan 0.000 0.450 346 L N 2.329 123.481 121.223 -0.119 0.000 2.330 346 L HA 0.508 4.812 4.340 -0.060 0.000 0.271 346 L C 0.006 176.778 176.870 -0.164 0.000 1.013 346 L CA -1.070 53.708 54.840 -0.104 0.000 0.816 346 L CB 1.655 43.597 42.059 -0.194 0.000 1.287 346 L HN 0.666 nan 8.230 nan 0.000 0.435 347 D N -0.486 119.905 120.400 -0.015 0.000 2.529 347 D HA 0.099 4.702 4.640 -0.060 0.000 0.273 347 D C 0.663 176.861 176.300 -0.170 0.000 1.197 347 D CA -0.546 53.486 54.000 0.054 0.000 1.070 347 D CB 0.533 41.492 40.800 0.266 0.000 1.134 347 D HN 0.513 nan 8.370 nan 0.000 0.590 348 E N -0.613 119.532 120.200 -0.091 0.000 2.187 348 E HA -0.242 4.072 4.350 -0.060 0.000 0.199 348 E C 0.665 177.214 176.600 -0.086 0.000 1.004 348 E CA 1.281 57.612 56.400 -0.114 0.000 0.813 348 E CB -0.489 29.196 29.700 -0.025 0.000 0.736 348 E HN 0.496 nan 8.360 nan 0.000 0.468 349 N N -0.469 118.207 118.700 -0.040 0.000 2.313 349 N HA 0.044 4.748 4.740 -0.060 0.000 0.207 349 N C -0.834 174.622 175.510 -0.090 0.000 1.141 349 N CA -0.179 52.888 53.050 0.027 0.000 0.830 349 N CB 0.188 38.730 38.487 0.092 0.000 1.008 349 N HN 0.137 nan 8.380 nan 0.000 0.481 350 Y N 0.008 120.058 120.300 -0.417 0.000 3.589 350 Y HA -0.268 4.244 4.550 -0.063 0.000 0.218 350 Y C -0.166 175.613 175.900 -0.202 0.000 1.234 350 Y CA 0.259 58.087 58.100 -0.452 0.000 1.576 350 Y CB -1.619 36.261 38.460 -0.966 0.000 1.487 350 Y HN 0.272 nan 8.280 nan 0.000 0.616 351 Q N -0.251 119.541 119.800 -0.013 0.000 2.257 351 Q HA 0.456 4.760 4.340 -0.060 0.000 0.262 351 Q C -2.281 173.753 176.000 0.057 0.000 0.997 351 Q CA -2.466 53.360 55.803 0.037 0.000 0.873 351 Q CB 0.962 29.727 28.738 0.044 0.000 1.312 351 Q HN -0.094 nan 8.270 nan 0.000 0.450 352 P HA -0.147 nan 4.420 nan 0.000 0.259 352 P C -0.783 176.595 177.300 0.130 0.000 1.155 352 P CA 0.561 63.714 63.100 0.088 0.000 0.759 352 P CB 0.167 31.901 31.700 0.057 0.000 0.753 353 W N 5.997 127.273 121.300 -0.039 0.000 2.318 353 W HA 0.471 5.096 4.660 -0.057 0.000 0.362 353 W C 0.670 177.177 176.519 -0.021 0.000 0.978 353 W CA 1.265 58.588 57.345 -0.038 0.000 1.509 353 W CB -0.168 29.261 29.460 -0.052 0.000 1.437 353 W HN 0.811 nan 8.180 nan 0.000 0.361 354 G N 5.624 114.263 108.800 -0.267 0.000 2.698 354 G HA2 -0.257 3.667 3.960 -0.060 0.000 0.225 354 G HA3 -0.257 3.667 3.960 -0.060 0.000 0.225 354 G C -1.498 173.337 174.900 -0.108 0.000 1.345 354 G CA -0.378 44.547 45.100 -0.293 0.000 0.871 354 G HN 0.326 nan 8.290 nan 0.000 0.540 355 P HA 0.117 nan 4.420 nan 0.000 0.224 355 P C 0.625 177.921 177.300 -0.006 0.000 1.157 355 P CA 1.338 64.413 63.100 -0.040 0.000 0.799 355 P CB 0.181 31.856 31.700 -0.042 0.000 0.809 356 E N -0.346 119.859 120.200 0.009 0.000 3.105 356 E HA 0.397 4.711 4.350 -0.060 0.000 0.219 356 E C 1.020 177.663 176.600 0.070 0.000 1.064 356 E CA -0.369 56.052 56.400 0.036 0.000 1.342 356 E CB 0.435 30.159 29.700 0.040 0.000 1.295 356 E HN 0.080 nan 8.360 nan 0.000 0.438 357 A N 1.274 124.142 122.820 0.079 0.000 1.933 357 A HA -0.150 4.133 4.320 -0.060 0.000 0.218 357 A C 1.166 178.795 177.584 0.076 0.000 1.175 357 A CA 1.009 53.121 52.037 0.124 0.000 0.628 357 A CB 0.067 19.138 19.000 0.118 0.000 0.814 357 A HN 0.321 nan 8.150 nan 0.000 0.444 358 E N -0.154 120.073 120.200 0.046 0.000 2.133 358 E HA 0.580 4.894 4.350 -0.060 0.000 0.274 358 E C -1.457 175.146 176.600 0.004 0.000 0.930 358 E CA -0.407 56.008 56.400 0.026 0.000 0.770 358 E CB 0.662 30.382 29.700 0.033 0.000 1.104 358 E HN 0.392 nan 8.360 nan 0.000 0.403 359 L N 5.447 126.657 121.223 -0.022 0.000 2.354 359 L HA 0.535 4.839 4.340 -0.060 0.000 0.269 359 L C -2.324 174.500 176.870 -0.076 0.000 1.005 359 L CA -2.613 52.191 54.840 -0.060 0.000 0.819 359 L CB 1.919 43.918 42.059 -0.100 0.000 1.311 359 L HN 0.465 nan 8.230 nan 0.000 0.423 360 P HA 0.040 nan 4.420 nan 0.000 0.271 360 P C 0.787 177.977 177.300 -0.183 0.000 1.216 360 P CA -0.279 62.772 63.100 -0.082 0.000 0.771 360 P CB 0.868 32.539 31.700 -0.049 0.000 0.864 361 L N 3.655 124.807 121.223 -0.118 0.000 2.043 361 L HA -0.237 4.066 4.340 -0.060 0.000 0.212 361 L C 2.258 178.804 176.870 -0.540 0.000 1.075 361 L CA 2.031 56.727 54.840 -0.239 0.000 0.752 361 L CB -0.722 41.284 42.059 -0.088 0.000 0.891 361 L HN 0.656 nan 8.230 nan 0.000 0.432 362 H N -1.358 117.508 119.070 -0.339 0.000 2.518 362 H HA -0.117 4.403 4.556 -0.060 0.000 0.289 362 H C 1.710 176.934 175.328 -0.174 0.000 1.051 362 H CA 1.525 57.398 56.048 -0.292 0.000 1.280 362 H CB -0.629 29.246 29.762 0.188 0.000 1.380 362 H HN 0.461 nan 8.280 nan 0.000 0.566 363 T N -1.094 113.071 114.554 -0.648 0.000 3.113 363 T HA 0.140 4.453 4.350 -0.060 0.000 0.256 363 T C 1.719 176.270 174.700 -0.248 0.000 1.131 363 T CA 0.073 61.932 62.100 -0.403 0.000 1.074 363 T CB -0.319 68.321 68.868 -0.380 0.000 0.944 363 T HN 0.332 nan 8.240 nan 0.000 0.516 364 L N -0.215 120.782 121.223 -0.377 0.000 2.728 364 L HA 0.461 4.765 4.340 -0.060 0.000 0.238 364 L C -0.382 176.376 176.870 -0.186 0.000 1.143 364 L CA -0.647 54.017 54.840 -0.292 0.000 0.937 364 L CB -0.027 41.858 42.059 -0.290 0.000 1.225 364 L HN 0.129 nan 8.230 nan 0.000 0.507 365 F N 0.172 120.161 119.950 0.064 0.000 2.504 365 F HA 0.212 4.702 4.527 -0.061 0.000 0.369 365 F C 0.748 176.621 175.800 0.122 0.000 1.082 365 F CA -0.880 57.157 58.000 0.062 0.000 1.216 365 F CB -0.286 38.854 39.000 0.234 0.000 1.108 365 F HN -0.051 nan 8.300 nan 0.000 0.554 366 F N 0.571 120.647 119.950 0.209 0.000 3.100 366 F HA -0.324 4.168 4.527 -0.059 0.000 0.283 366 F C 0.526 176.344 175.800 0.030 0.000 0.900 366 F CA 0.260 58.323 58.000 0.105 0.000 1.010 366 F CB -1.360 37.718 39.000 0.131 0.000 1.029 366 F HN 0.482 nan 8.300 nan 0.000 0.637 367 N N 0.707 119.455 118.700 0.080 0.000 2.485 367 N HA 0.272 4.976 4.740 -0.060 0.000 0.243 367 N C 0.911 176.368 175.510 -0.088 0.000 0.987 367 N CA 0.589 53.629 53.050 -0.017 0.000 0.940 367 N CB 1.117 39.516 38.487 -0.148 0.000 1.122 367 N HN 0.238 nan 8.380 nan 0.000 0.509 368 T N -0.175 114.336 114.554 -0.071 0.000 3.014 368 T HA 0.026 4.340 4.350 -0.060 0.000 0.250 368 T C 1.792 176.451 174.700 -0.068 0.000 1.060 368 T CA -0.376 61.639 62.100 -0.141 0.000 1.040 368 T CB -0.288 68.324 68.868 -0.426 0.000 0.971 368 T HN 0.650 nan 8.240 nan 0.000 0.497 369 W N 2.390 123.641 121.300 -0.081 0.000 2.402 369 W HA 0.070 4.695 4.660 -0.059 0.000 0.286 369 W C 1.471 177.982 176.519 -0.013 0.000 1.221 369 W CA 0.037 57.348 57.345 -0.055 0.000 1.257 369 W CB -0.723 28.699 29.460 -0.063 0.000 1.120 369 W HN 0.061 nan 8.180 nan 0.000 0.551 370 R N 1.042 121.072 120.500 -0.784 0.000 2.193 370 R HA -0.075 4.229 4.340 -0.060 0.000 0.229 370 R C 2.034 178.185 176.300 -0.248 0.000 1.110 370 R CA 1.288 56.962 56.100 -0.711 0.000 0.988 370 R CB -0.533 29.287 30.300 -0.801 0.000 0.871 370 R HN 0.424 nan 8.270 nan 0.000 0.458 371 I N -0.007 120.481 120.570 -0.136 0.000 2.364 371 I HA -0.173 3.961 4.170 -0.060 0.000 0.241 371 I C 2.110 178.241 176.117 0.022 0.000 1.082 371 I CA 0.592 61.877 61.300 -0.026 0.000 1.401 371 I CB -0.149 37.881 38.000 0.050 0.000 1.126 371 I HN -0.053 nan 8.210 nan 0.000 0.429 372 I N 0.892 121.452 120.570 -0.017 0.000 2.252 372 I HA -0.238 3.896 4.170 -0.060 0.000 0.245 372 I C 2.224 178.425 176.117 0.140 0.000 1.102 372 I CA 1.688 62.977 61.300 -0.019 0.000 1.385 372 I CB -0.913 37.092 38.000 0.009 0.000 1.064 372 I HN 0.185 nan 8.210 nan 0.000 0.414 373 K N 0.059 120.576 120.400 0.195 0.000 2.367 373 K HA -0.019 4.265 4.320 -0.060 0.000 0.194 373 K C 0.167 176.930 176.600 0.271 0.000 1.027 373 K CA 0.390 56.833 56.287 0.259 0.000 1.075 373 K CB 0.227 32.951 32.500 0.373 0.000 0.845 373 K HN -0.006 nan 8.250 nan 0.000 0.529 374 D N -0.989 119.537 120.400 0.211 0.000 2.945 374 D HA 0.274 4.878 4.640 -0.060 0.000 0.366 374 D C 0.114 176.529 176.300 0.192 0.000 1.352 374 D CA 0.406 54.560 54.000 0.257 0.000 0.810 374 D CB 0.444 41.347 40.800 0.171 0.000 1.170 374 D HN 0.208 nan 8.370 nan 0.000 0.461 375 G N -0.344 108.570 108.800 0.191 0.000 2.231 375 G HA2 0.122 4.046 3.960 -0.060 0.000 0.206 375 G HA3 0.122 4.046 3.960 -0.060 0.000 0.206 375 G C 0.955 175.848 174.900 -0.011 0.000 0.996 375 G CA 0.220 45.314 45.100 -0.010 0.000 0.645 375 G HN 1.184 nan 8.290 nan 0.000 0.498 376 G N -0.185 108.672 108.800 0.095 0.000 2.642 376 G HA2 0.022 3.946 3.960 -0.060 0.000 0.231 376 G HA3 0.022 3.946 3.960 -0.060 0.000 0.231 376 G C 0.959 175.876 174.900 0.029 0.000 1.338 376 G CA 0.913 46.124 45.100 0.185 0.000 0.883 376 G HN 1.734 nan 8.290 nan 0.000 0.570 377 I N -3.013 117.569 120.570 0.020 0.000 3.462 377 I HA 0.313 4.447 4.170 -0.060 0.000 0.290 377 I C 1.669 177.711 176.117 -0.124 0.000 1.236 377 I CA 1.299 62.570 61.300 -0.049 0.000 1.418 377 I CB -0.025 37.964 38.000 -0.018 0.000 1.102 377 I HN 0.279 nan 8.210 nan 0.000 0.441 378 D N 2.880 123.187 120.400 -0.155 0.000 2.116 378 D HA -0.116 4.488 4.640 -0.060 0.000 0.193 378 D C -0.381 175.763 176.300 -0.261 0.000 0.998 378 D CA 1.769 55.656 54.000 -0.189 0.000 0.836 378 D CB -1.641 39.044 40.800 -0.191 0.000 0.951 378 D HN 0.342 nan 8.370 nan 0.000 0.449 379 P HA -0.059 nan 4.420 nan 0.000 0.218 379 P C 1.568 178.687 177.300 -0.302 0.000 1.149 379 P CA 0.797 63.617 63.100 -0.467 0.000 0.817 379 P CB 0.045 31.228 31.700 -0.863 0.000 0.785 380 L N -1.542 119.542 121.223 -0.232 0.000 2.072 380 L HA -0.100 4.204 4.340 -0.060 0.000 0.205 380 L C 2.353 179.180 176.870 -0.071 0.000 1.079 380 L CA 1.034 55.795 54.840 -0.133 0.000 0.752 380 L CB -1.061 40.935 42.059 -0.104 0.000 0.906 380 L HN -0.167 nan 8.230 nan 0.000 0.436 381 V N 0.036 119.910 119.914 -0.066 0.000 2.332 381 V HA -0.298 3.785 4.120 -0.060 0.000 0.248 381 V C 2.638 178.746 176.094 0.022 0.000 1.055 381 V CA 1.783 64.084 62.300 0.001 0.000 1.038 381 V CB -0.664 31.158 31.823 -0.003 0.000 0.651 381 V HN 0.411 nan 8.190 nan 0.000 0.450 382 R N 0.111 120.563 120.500 -0.080 0.000 2.091 382 R HA -0.125 4.179 4.340 -0.060 0.000 0.238 382 R C 2.493 178.837 176.300 0.074 0.000 1.136 382 R CA 1.511 57.559 56.100 -0.086 0.000 0.959 382 R CB -0.880 29.061 30.300 -0.600 0.000 0.856 382 R HN 0.600 nan 8.270 nan 0.000 0.437 383 G N 1.132 109.933 108.800 0.001 0.000 2.422 383 G HA2 -0.231 3.693 3.960 -0.060 0.000 0.218 383 G HA3 -0.231 3.693 3.960 -0.060 0.000 0.218 383 G C 1.441 176.401 174.900 0.101 0.000 1.146 383 G CA 0.386 45.518 45.100 0.052 0.000 0.769 383 G HN 0.146 nan 8.290 nan 0.000 0.547 384 L N -0.292 120.987 121.223 0.093 0.000 2.127 384 L HA -0.006 4.298 4.340 -0.060 0.000 0.211 384 L C 2.793 179.749 176.870 0.143 0.000 1.089 384 L CA 0.621 55.528 54.840 0.110 0.000 0.757 384 L CB -0.166 41.955 42.059 0.102 0.000 0.899 384 L HN 0.225 nan 8.230 nan 0.000 0.434 385 L N -1.426 119.916 121.223 0.200 0.000 2.202 385 L HA 0.002 4.306 4.340 -0.060 0.000 0.205 385 L C 2.440 179.490 176.870 0.300 0.000 1.083 385 L CA 0.818 55.804 54.840 0.244 0.000 0.790 385 L CB -0.367 41.913 42.059 0.369 0.000 0.942 385 L HN 0.152 nan 8.230 nan 0.000 0.452 386 A N -1.364 121.661 122.820 0.341 0.000 2.220 386 A HA 0.126 4.410 4.320 -0.060 0.000 0.211 386 A C 0.937 178.648 177.584 0.212 0.000 1.176 386 A CA 0.201 52.430 52.037 0.319 0.000 0.834 386 A CB 0.171 19.367 19.000 0.326 0.000 0.868 386 A HN -0.006 nan 8.150 nan 0.000 0.488 387 K N 0.547 121.052 120.400 0.175 0.000 2.168 387 K HA 0.539 4.822 4.320 -0.060 0.000 0.239 387 K C -0.644 176.041 176.600 0.141 0.000 0.999 387 K CA -0.295 56.076 56.287 0.140 0.000 0.900 387 K CB 0.900 33.469 32.500 0.116 0.000 1.111 387 K HN 0.180 nan 8.250 nan 0.000 0.452 388 K N 0.315 120.793 120.400 0.131 0.000 2.221 388 K HA 0.379 4.663 4.320 -0.060 0.000 0.243 388 K C -0.086 176.607 176.600 0.155 0.000 0.968 388 K CA -0.613 55.758 56.287 0.140 0.000 0.846 388 K CB 1.587 34.158 32.500 0.118 0.000 1.141 388 K HN 0.369 nan 8.250 nan 0.000 0.434 389 S N 0.818 116.633 115.700 0.192 0.000 2.624 389 S HA 0.105 4.539 4.470 -0.060 0.000 0.263 389 S C -0.177 174.533 174.600 0.183 0.000 1.287 389 S CA -0.529 57.802 58.200 0.219 0.000 0.990 389 S CB 0.670 64.076 63.200 0.343 0.000 0.950 389 S HN 0.408 nan 8.310 nan 0.000 0.561 390 K N 0.920 121.430 120.400 0.182 0.000 2.218 390 K HA 0.349 4.633 4.320 -0.060 0.000 0.276 390 K C -0.828 175.870 176.600 0.164 0.000 1.022 390 K CA -0.557 55.826 56.287 0.160 0.000 0.946 390 K CB 0.432 33.034 32.500 0.170 0.000 1.000 390 K HN 0.397 nan 8.250 nan 0.000 0.468 391 L N 4.590 125.883 121.223 0.117 0.000 2.312 391 L HA 0.254 4.557 4.340 -0.060 0.000 0.281 391 L C -0.131 176.785 176.870 0.078 0.000 1.070 391 L CA -0.332 54.569 54.840 0.101 0.000 0.805 391 L CB 1.201 43.294 42.059 0.058 0.000 1.174 391 L HN 0.727 nan 8.230 nan 0.000 0.434 392 M N 5.266 124.924 119.600 0.096 0.000 2.260 392 M HA 0.057 4.501 4.480 -0.060 0.000 0.348 392 M C -0.656 175.648 176.300 0.008 0.000 1.342 392 M CA 0.807 56.145 55.300 0.063 0.000 1.040 392 M CB -0.490 32.153 32.600 0.072 0.000 1.810 392 M HN 0.717 nan 8.290 nan 0.000 0.453 393 N N 3.652 122.334 118.700 -0.030 0.000 2.371 393 N HA 0.200 4.903 4.740 -0.060 0.000 0.291 393 N C 0.107 175.576 175.510 -0.068 0.000 1.053 393 N CA -0.232 52.780 53.050 -0.062 0.000 0.870 393 N CB 1.386 39.806 38.487 -0.112 0.000 1.503 393 N HN 0.650 nan 8.380 nan 0.000 0.485 394 Q N 0.718 120.486 119.800 -0.053 0.000 2.197 394 Q HA -0.119 4.185 4.340 -0.060 0.000 0.207 394 Q C -0.094 175.880 176.000 -0.042 0.000 0.984 394 Q CA 1.498 57.273 55.803 -0.047 0.000 0.869 394 Q CB 0.272 28.987 28.738 -0.039 0.000 0.906 394 Q HN 0.557 nan 8.270 nan 0.000 0.426 395 D N -0.447 119.918 120.400 -0.057 0.000 2.349 395 D HA 0.066 4.670 4.640 -0.060 0.000 0.214 395 D C -0.228 176.017 176.300 -0.092 0.000 1.063 395 D CA 0.557 54.530 54.000 -0.046 0.000 0.847 395 D CB 0.496 41.273 40.800 -0.039 0.000 0.933 395 D HN 0.071 nan 8.370 nan 0.000 0.513 396 K N 0.447 120.724 120.400 -0.206 0.000 2.865 396 K HA 0.326 4.609 4.320 -0.060 0.000 0.215 396 K C 0.562 176.968 176.600 -0.324 0.000 1.120 396 K CA -0.035 55.903 56.287 -0.581 0.000 1.037 396 K CB 1.539 33.402 32.500 -1.061 0.000 1.233 396 K HN -0.170 nan 8.250 nan 0.000 0.577 397 M N 0.048 119.676 119.600 0.046 0.000 2.142 397 M HA 0.083 4.527 4.480 -0.060 0.000 0.256 397 M C 0.531 177.000 176.300 0.283 0.000 1.098 397 M CA 0.989 56.366 55.300 0.128 0.000 1.151 397 M CB 0.387 33.052 32.600 0.108 0.000 1.299 397 M HN 0.040 nan 8.290 nan 0.000 0.431 398 V N 0.682 120.841 119.914 0.409 0.000 2.487 398 V HA 0.193 4.277 4.120 -0.060 0.000 0.298 398 V C 0.055 176.352 176.094 0.339 0.000 1.028 398 V CA -0.804 61.724 62.300 0.379 0.000 0.860 398 V CB 1.528 33.555 31.823 0.340 0.000 0.991 398 V HN 0.329 nan 8.190 nan 0.000 0.427 399 T N 2.998 117.726 114.554 0.290 0.000 2.937 399 T HA -0.004 4.310 4.350 -0.060 0.000 0.316 399 T C 1.433 176.129 174.700 -0.007 0.000 1.079 399 T CA 0.586 62.724 62.100 0.064 0.000 1.131 399 T CB 0.790 69.751 68.868 0.155 0.000 1.000 399 T HN 0.785 nan 8.240 nan 0.000 0.549 400 S N 2.722 118.345 115.700 -0.130 0.000 2.447 400 S HA -0.063 4.370 4.470 -0.060 0.000 0.233 400 S C 1.939 176.560 174.600 0.035 0.000 1.006 400 S CA 0.522 58.683 58.200 -0.065 0.000 0.957 400 S CB -0.159 62.969 63.200 -0.120 0.000 0.773 400 S HN 0.697 nan 8.310 nan 0.000 0.507 401 E N 1.192 121.446 120.200 0.090 0.000 2.160 401 E HA -0.066 4.247 4.350 -0.060 0.000 0.195 401 E C 1.782 178.570 176.600 0.313 0.000 0.991 401 E CA 0.862 57.385 56.400 0.205 0.000 0.810 401 E CB -0.204 29.623 29.700 0.212 0.000 0.742 401 E HN 0.490 nan 8.360 nan 0.000 0.466 402 L N -0.525 120.837 121.223 0.232 0.000 2.408 402 L HA 0.131 4.435 4.340 -0.060 0.000 0.215 402 L C 2.543 179.476 176.870 0.104 0.000 1.081 402 L CA 0.153 55.104 54.840 0.184 0.000 0.840 402 L CB 0.001 42.136 42.059 0.126 0.000 1.002 402 L HN -0.059 nan 8.230 nan 0.000 0.468 403 R N -0.152 120.405 120.500 0.094 0.000 2.200 403 R HA 0.011 4.314 4.340 -0.060 0.000 0.208 403 R C 1.240 177.577 176.300 0.061 0.000 1.033 403 R CA 0.798 56.943 56.100 0.075 0.000 1.000 403 R CB 0.334 30.676 30.300 0.070 0.000 0.906 403 R HN 0.324 nan 8.270 nan 0.000 0.462 404 N N -0.721 118.012 118.700 0.056 0.000 2.211 404 N HA 0.064 4.768 4.740 -0.060 0.000 0.216 404 N C -0.128 175.421 175.510 0.066 0.000 1.240 404 N CA 0.313 53.381 53.050 0.030 0.000 0.895 404 N CB 0.971 39.446 38.487 -0.021 0.000 1.102 404 N HN 0.052 nan 8.380 nan 0.000 0.498 405 K N 0.740 121.219 120.400 0.131 0.000 2.564 405 K HA 0.230 4.513 4.320 -0.060 0.000 0.205 405 K C -0.275 176.584 176.600 0.433 0.000 1.053 405 K CA -0.376 56.044 56.287 0.223 0.000 1.072 405 K CB 1.110 33.643 32.500 0.056 0.000 0.822 405 K HN -0.086 nan 8.250 nan 0.000 0.497 406 L N 1.497 122.890 121.223 0.284 0.000 2.453 406 L HA 0.191 4.495 4.340 -0.060 0.000 0.272 406 L C -0.459 176.521 176.870 0.183 0.000 1.182 406 L CA 0.084 54.972 54.840 0.080 0.000 0.858 406 L CB 0.110 42.125 42.059 -0.073 0.000 1.120 406 L HN 0.048 nan 8.230 nan 0.000 0.474 407 F N 4.742 124.615 119.950 -0.129 0.000 2.420 407 F HA 0.436 4.927 4.527 -0.061 0.000 0.342 407 F C -0.214 175.508 175.800 -0.130 0.000 1.113 407 F CA -0.331 57.612 58.000 -0.095 0.000 1.059 407 F CB 0.835 39.711 39.000 -0.207 0.000 1.128 407 F HN 0.456 nan 8.300 nan 0.000 0.475 408 Q N 7.711 127.015 119.800 -0.826 0.000 2.316 408 Q HA 0.251 4.554 4.340 -0.060 0.000 0.264 408 Q C -1.939 173.526 176.000 -0.892 0.000 0.987 408 Q CA -1.856 53.502 55.803 -0.742 0.000 0.852 408 Q CB 1.855 30.016 28.738 -0.961 0.000 1.287 408 Q HN 0.430 nan 8.270 nan 0.000 0.448 409 P HA -0.202 nan 4.420 nan 0.000 0.217 409 P C 1.086 178.047 177.300 -0.565 0.000 1.162 409 P CA 1.810 64.500 63.100 -0.683 0.000 0.901 409 P CB 0.203 31.592 31.700 -0.519 0.000 0.793 410 T N -1.377 112.835 114.554 -0.570 0.000 2.915 410 T HA -0.076 4.237 4.350 -0.060 0.000 0.269 410 T C 0.875 175.073 174.700 -0.837 0.000 1.071 410 T CA 1.111 62.801 62.100 -0.684 0.000 1.132 410 T CB -0.524 67.860 68.868 -0.807 0.000 0.878 410 T HN 0.253 nan 8.240 nan 0.000 0.479 411 H N 0.344 119.167 119.070 -0.412 0.000 2.713 411 H HA 0.449 4.969 4.556 -0.060 0.000 0.340 411 H C 0.049 175.076 175.328 -0.501 0.000 1.271 411 H CA -0.723 55.141 56.048 -0.306 0.000 1.306 411 H CB 1.113 30.864 29.762 -0.019 0.000 1.839 411 H HN 0.057 nan 8.280 nan 0.000 0.627 412 K N 0.984 121.319 120.400 -0.109 0.000 3.109 412 K HA 0.179 4.463 4.320 -0.060 0.000 0.214 412 K C -0.626 176.222 176.600 0.414 0.000 1.196 412 K CA -0.039 56.224 56.287 -0.039 0.000 1.115 412 K CB 0.038 32.555 32.500 0.029 0.000 1.103 412 K HN 0.411 nan 8.250 nan 0.000 0.467 413 H N -0.338 119.004 119.070 0.453 0.000 2.379 413 H HA 0.237 4.757 4.556 -0.061 0.000 0.229 413 H C 0.550 176.028 175.328 0.250 0.000 1.423 413 H CA -0.438 55.892 56.048 0.470 0.000 1.375 413 H CB 1.198 31.237 29.762 0.462 0.000 1.592 413 H HN 0.425 nan 8.280 nan 0.000 0.507 414 G N 0.202 109.138 108.800 0.227 0.000 4.165 414 G HA2 0.116 4.040 3.960 -0.060 0.000 0.287 414 G HA3 0.116 4.040 3.960 -0.060 0.000 0.287 414 G C -0.332 174.516 174.900 -0.086 0.000 1.019 414 G CA -0.122 44.996 45.100 0.029 0.000 0.806 414 G HN 0.142 nan 8.290 nan 0.000 0.447 415 F N 0.592 120.561 119.950 0.031 0.000 2.362 415 F HA 0.555 5.047 4.527 -0.060 0.000 0.311 415 F C 0.119 175.926 175.800 0.011 0.000 1.161 415 F CA -0.701 57.300 58.000 0.002 0.000 1.085 415 F CB 1.257 40.222 39.000 -0.058 0.000 1.311 415 F HN -0.102 nan 8.300 nan 0.000 0.524 416 D N 1.277 121.813 120.400 0.226 0.000 2.469 416 D HA 0.154 4.758 4.640 -0.060 0.000 0.251 416 D C 0.401 176.736 176.300 0.059 0.000 1.173 416 D CA -0.380 53.690 54.000 0.116 0.000 0.882 416 D CB 1.391 42.252 40.800 0.102 0.000 1.129 416 D HN 0.378 nan 8.370 nan 0.000 0.549 417 L N 4.714 125.930 121.223 -0.011 0.000 2.083 417 L HA 0.039 4.343 4.340 -0.060 0.000 0.209 417 L C 1.987 178.755 176.870 -0.169 0.000 1.083 417 L CA 2.330 57.093 54.840 -0.127 0.000 0.752 417 L CB -0.579 41.330 42.059 -0.250 0.000 0.899 417 L HN 0.505 nan 8.230 nan 0.000 0.433 418 A N -0.512 122.262 122.820 -0.077 0.000 1.877 418 A HA -0.078 4.205 4.320 -0.060 0.000 0.216 418 A C 2.453 179.967 177.584 -0.116 0.000 1.186 418 A CA 1.759 53.735 52.037 -0.101 0.000 0.620 418 A CB -1.167 17.976 19.000 0.237 0.000 0.822 418 A HN 0.541 nan 8.150 nan 0.000 0.443 419 A N -0.249 122.563 122.820 -0.014 0.000 1.933 419 A HA -0.060 4.224 4.320 -0.060 0.000 0.218 419 A C 2.112 179.651 177.584 -0.075 0.000 1.175 419 A CA 1.492 53.515 52.037 -0.022 0.000 0.628 419 A CB -0.594 18.409 19.000 0.006 0.000 0.814 419 A HN 0.491 nan 8.150 nan 0.000 0.444 420 I N 0.025 120.576 120.570 -0.032 0.000 2.226 420 I HA -0.300 3.833 4.170 -0.060 0.000 0.245 420 I C 2.264 178.395 176.117 0.024 0.000 1.100 420 I CA 1.582 62.926 61.300 0.073 0.000 1.374 420 I CB -0.516 37.559 38.000 0.125 0.000 1.057 420 I HN 0.448 nan 8.210 nan 0.000 0.413 421 N N 0.592 119.174 118.700 -0.196 0.000 2.104 421 N HA -0.189 4.514 4.740 -0.060 0.000 0.190 421 N C 1.924 177.334 175.510 -0.167 0.000 1.024 421 N CA 1.096 53.947 53.050 -0.333 0.000 0.853 421 N CB -0.104 37.671 38.487 -1.187 0.000 1.008 421 N HN 0.268 nan 8.380 nan 0.000 0.424 422 L N 0.575 121.723 121.223 -0.126 0.000 2.005 422 L HA -0.191 4.113 4.340 -0.060 0.000 0.207 422 L C 2.652 179.502 176.870 -0.034 0.000 1.072 422 L CA 1.117 55.964 54.840 0.013 0.000 0.744 422 L CB -0.473 41.638 42.059 0.086 0.000 0.895 422 L HN 0.168 nan 8.230 nan 0.000 0.433 423 Q N 0.263 119.972 119.800 -0.153 0.000 2.135 423 Q HA -0.261 4.043 4.340 -0.060 0.000 0.204 423 Q C 2.211 178.167 176.000 -0.073 0.000 0.981 423 Q CA 1.698 57.293 55.803 -0.346 0.000 0.856 423 Q CB -0.089 28.067 28.738 -0.970 0.000 0.902 423 Q HN 0.111 nan 8.270 nan 0.000 0.425 424 R N -0.949 119.642 120.500 0.152 0.000 2.092 424 R HA -0.042 4.262 4.340 -0.060 0.000 0.231 424 R C 2.126 178.564 176.300 0.230 0.000 1.119 424 R CA 1.543 57.925 56.100 0.471 0.000 0.970 424 R CB -0.920 29.700 30.300 0.533 0.000 0.864 424 R HN 0.421 nan 8.270 nan 0.000 0.440 425 C N -0.073 119.118 119.300 -0.183 0.000 2.413 425 C HA -0.080 4.343 4.460 -0.060 0.000 0.276 425 C C 2.500 177.431 174.990 -0.098 0.000 1.236 425 C CA 1.168 59.832 59.018 -0.589 0.000 1.735 425 C CB -0.829 26.664 27.740 -0.412 0.000 2.031 425 C HN 0.519 nan 8.230 nan 0.000 0.474 426 R N 0.570 121.132 120.500 0.102 0.000 2.066 426 R HA -0.123 4.180 4.340 -0.060 0.000 0.232 426 R C 1.935 178.420 176.300 0.309 0.000 1.131 426 R CA 1.757 58.000 56.100 0.239 0.000 0.955 426 R CB -0.583 29.917 30.300 0.333 0.000 0.851 426 R HN 0.515 nan 8.270 nan 0.000 0.432 427 D N 0.504 121.164 120.400 0.435 0.000 2.133 427 D HA -0.208 4.396 4.640 -0.060 0.000 0.195 427 D C 1.392 177.961 176.300 0.449 0.000 0.997 427 D CA 1.455 55.747 54.000 0.486 0.000 0.840 427 D CB -0.139 41.087 40.800 0.709 0.000 0.947 427 D HN 0.393 nan 8.370 nan 0.000 0.452 428 H N -1.253 117.990 119.070 0.289 0.000 2.547 428 H HA 0.203 4.723 4.556 -0.061 0.000 0.266 428 H C 1.023 176.387 175.328 0.060 0.000 0.988 428 H CA 0.362 56.569 56.048 0.265 0.000 1.147 428 H CB 0.144 30.153 29.762 0.412 0.000 1.365 428 H HN 0.312 nan 8.280 nan 0.000 0.589 429 G N 1.746 110.517 108.800 -0.048 0.000 2.295 429 G HA2 -0.269 3.655 3.960 -0.060 0.000 0.287 429 G HA3 -0.269 3.655 3.960 -0.060 0.000 0.287 429 G C 0.212 175.003 174.900 -0.182 0.000 1.055 429 G CA -0.130 44.636 45.100 -0.556 0.000 0.922 429 G HN 0.120 nan 8.290 nan 0.000 0.503 430 M N 0.119 119.717 119.600 -0.004 0.000 2.219 430 M HA 0.225 4.669 4.480 -0.060 0.000 0.353 430 M C -1.598 174.784 176.300 0.137 0.000 1.304 430 M CA -2.137 53.225 55.300 0.105 0.000 1.115 430 M CB -0.005 32.599 32.600 0.008 0.000 1.664 430 M HN 0.007 nan 8.290 nan 0.000 0.459 431 P HA 0.145 nan 4.420 nan 0.000 0.270 431 P C 0.281 177.655 177.300 0.122 0.000 1.223 431 P CA -0.154 62.951 63.100 0.009 0.000 0.785 431 P CB 0.436 31.927 31.700 -0.349 0.000 0.923 432 G N -0.198 108.616 108.800 0.023 0.000 2.588 432 G HA2 -0.005 3.919 3.960 -0.060 0.000 0.278 432 G HA3 -0.005 3.919 3.960 -0.060 0.000 0.278 432 G C 0.283 175.300 174.900 0.195 0.000 1.307 432 G CA -0.171 44.985 45.100 0.093 0.000 1.016 432 G HN 0.480 nan 8.290 nan 0.000 0.503 433 Y N 0.171 120.506 120.300 0.058 0.000 2.128 433 Y HA -0.199 4.314 4.550 -0.061 0.000 0.284 433 Y C 2.624 178.581 175.900 0.095 0.000 1.154 433 Y CA 2.477 60.630 58.100 0.089 0.000 1.149 433 Y CB -0.103 38.342 38.460 -0.025 0.000 0.976 433 Y HN 0.402 nan 8.280 nan 0.000 0.505 434 N N -0.312 118.350 118.700 -0.064 0.000 2.244 434 N HA -0.161 4.542 4.740 -0.060 0.000 0.183 434 N C 2.158 177.591 175.510 -0.129 0.000 1.016 434 N CA 1.320 54.275 53.050 -0.158 0.000 0.866 434 N CB -0.542 37.920 38.487 -0.042 0.000 0.980 434 N HN 0.509 nan 8.380 nan 0.000 0.430 435 S N -0.821 114.798 115.700 -0.136 0.000 2.402 435 S HA -0.083 4.350 4.470 -0.060 0.000 0.229 435 S C 1.790 176.221 174.600 -0.282 0.000 1.021 435 S CA 0.622 58.681 58.200 -0.235 0.000 0.974 435 S CB -0.360 62.642 63.200 -0.331 0.000 0.800 435 S HN 0.436 nan 8.310 nan 0.000 0.484 436 W N 1.516 122.797 121.300 -0.032 0.000 2.476 436 W HA 0.259 4.883 4.660 -0.059 0.000 0.281 436 W C 2.806 179.339 176.519 0.024 0.000 1.230 436 W CA -0.151 57.203 57.345 0.015 0.000 1.287 436 W CB -0.057 29.398 29.460 -0.008 0.000 1.108 436 W HN 0.142 nan 8.180 nan 0.000 0.567 437 R N 0.204 120.719 120.500 0.026 0.000 2.083 437 R HA -0.118 4.186 4.340 -0.060 0.000 0.237 437 R C 2.337 178.664 176.300 0.046 0.000 1.137 437 R CA 1.667 57.736 56.100 -0.052 0.000 0.951 437 R CB -1.611 28.527 30.300 -0.269 0.000 0.851 437 R HN 0.352 nan 8.270 nan 0.000 0.434 438 G N 0.563 109.379 108.800 0.027 0.000 2.446 438 G HA2 -0.311 3.613 3.960 -0.060 0.000 0.217 438 G HA3 -0.311 3.613 3.960 -0.060 0.000 0.217 438 G C 1.398 176.362 174.900 0.108 0.000 1.168 438 G CA 0.636 45.761 45.100 0.041 0.000 0.771 438 G HN 0.332 nan 8.290 nan 0.000 0.551 439 F N 1.044 121.001 119.950 0.012 0.000 2.154 439 F HA -0.171 4.320 4.527 -0.061 0.000 0.301 439 F C 2.175 178.047 175.800 0.120 0.000 1.087 439 F CA 1.431 59.476 58.000 0.076 0.000 1.274 439 F CB -0.167 38.938 39.000 0.176 0.000 1.009 439 F HN 0.172 nan 8.300 nan 0.000 0.485 440 c N 0.686 119.404 118.600 0.197 0.000 2.697 440 c HA 0.425 4.959 4.570 -0.060 0.000 0.267 440 c C 1.661 175.814 174.090 0.105 0.000 1.278 440 c CA 0.515 56.913 56.329 0.116 0.000 1.708 440 c CB -1.220 41.411 42.510 0.201 0.000 1.860 440 c HN 0.869 nan 8.230 nan 0.000 0.589 441 G N 1.262 110.094 108.800 0.053 0.000 2.198 441 G HA2 -0.226 3.698 3.960 -0.060 0.000 0.257 441 G HA3 -0.226 3.698 3.960 -0.060 0.000 0.257 441 G C -0.229 174.701 174.900 0.049 0.000 1.042 441 G CA 0.121 45.243 45.100 0.037 0.000 0.791 441 G HN 0.533 nan 8.290 nan 0.000 0.502 442 L N 0.334 121.587 121.223 0.049 0.000 2.313 442 L HA 0.717 5.021 4.340 -0.060 0.000 0.268 442 L C 1.341 178.217 176.870 0.010 0.000 1.010 442 L CA -0.632 54.230 54.840 0.037 0.000 0.814 442 L CB 1.694 43.778 42.059 0.043 0.000 1.304 442 L HN 0.369 nan 8.230 nan 0.000 0.441 443 S N 0.367 116.074 115.700 0.011 0.000 2.576 443 S HA 0.160 4.593 4.470 -0.060 0.000 0.272 443 S C -0.386 174.206 174.600 -0.013 0.000 1.352 443 S CA -0.540 57.663 58.200 0.005 0.000 1.021 443 S CB 0.523 63.733 63.200 0.017 0.000 0.887 443 S HN 0.612 nan 8.310 nan 0.000 0.542 444 Q N 1.800 121.595 119.800 -0.008 0.000 2.523 444 Q HA 0.365 4.669 4.340 -0.060 0.000 0.251 444 Q C -2.538 173.475 176.000 0.022 0.000 1.033 444 Q CA -1.898 53.895 55.803 -0.016 0.000 0.746 444 Q CB 1.443 30.166 28.738 -0.026 0.000 1.189 444 Q HN 0.587 nan 8.270 nan 0.000 0.508 445 P HA 0.023 nan 4.420 nan 0.000 0.268 445 P C -0.218 177.117 177.300 0.059 0.000 1.204 445 P CA -0.181 62.957 63.100 0.063 0.000 0.768 445 P CB 1.262 33.018 31.700 0.093 0.000 0.842 446 K N 0.328 120.753 120.400 0.042 0.000 2.412 446 K HA 0.148 4.432 4.320 -0.060 0.000 0.202 446 K C 0.936 177.555 176.600 0.031 0.000 1.102 446 K CA 0.567 56.877 56.287 0.039 0.000 1.027 446 K CB 0.387 32.908 32.500 0.035 0.000 0.931 446 K HN 0.623 nan 8.250 nan 0.000 0.557 447 T N -2.707 111.863 114.554 0.027 0.000 2.926 447 T HA 0.369 4.683 4.350 -0.060 0.000 0.289 447 T C 1.222 175.930 174.700 0.013 0.000 1.054 447 T CA -0.840 61.271 62.100 0.018 0.000 1.015 447 T CB 1.510 70.389 68.868 0.018 0.000 1.167 447 T HN -0.115 nan 8.240 nan 0.000 0.526 448 L N 0.269 121.495 121.223 0.005 0.000 1.990 448 L HA -0.129 4.174 4.340 -0.060 0.000 0.213 448 L C 2.632 179.505 176.870 0.006 0.000 1.072 448 L CA 2.009 56.849 54.840 0.001 0.000 0.755 448 L CB -0.404 41.654 42.059 -0.003 0.000 0.889 448 L HN 0.805 nan 8.230 nan 0.000 0.432 449 K N -0.058 120.347 120.400 0.009 0.000 2.148 449 K HA -0.096 4.188 4.320 -0.060 0.000 0.204 449 K C 1.793 178.402 176.600 0.015 0.000 1.050 449 K CA 1.356 57.649 56.287 0.010 0.000 0.942 449 K CB -0.542 31.964 32.500 0.010 0.000 0.724 449 K HN 0.396 nan 8.250 nan 0.000 0.446 450 G N 0.522 109.334 108.800 0.020 0.000 2.402 450 G HA2 -0.207 3.716 3.960 -0.060 0.000 0.216 450 G HA3 -0.207 3.716 3.960 -0.060 0.000 0.216 450 G C 1.371 176.293 174.900 0.036 0.000 1.162 450 G CA 0.794 45.911 45.100 0.029 0.000 0.777 450 G HN 0.317 nan 8.290 nan 0.000 0.539 451 L N 0.375 121.617 121.223 0.032 0.000 2.093 451 L HA 0.034 4.338 4.340 -0.060 0.000 0.208 451 L C 2.905 179.784 176.870 0.014 0.000 1.085 451 L CA 1.664 56.523 54.840 0.030 0.000 0.755 451 L CB -0.490 41.573 42.059 0.007 0.000 0.904 451 L HN 0.289 nan 8.230 nan 0.000 0.435 452 Q N -1.308 118.497 119.800 0.009 0.000 2.061 452 Q HA -0.205 4.099 4.340 -0.060 0.000 0.204 452 Q C 1.990 177.996 176.000 0.010 0.000 0.984 452 Q CA 2.292 58.097 55.803 0.004 0.000 0.846 452 Q CB -0.350 28.390 28.738 0.004 0.000 0.902 452 Q HN 0.519 nan 8.270 nan 0.000 0.421 453 T N 0.513 115.076 114.554 0.016 0.000 2.746 453 T HA -0.101 4.213 4.350 -0.060 0.000 0.267 453 T C 2.026 176.741 174.700 0.025 0.000 1.039 453 T CA 1.197 63.309 62.100 0.019 0.000 1.142 453 T CB -0.163 68.717 68.868 0.020 0.000 0.866 453 T HN 0.041 nan 8.240 nan 0.000 0.444 454 V N 1.134 121.071 119.914 0.039 0.000 2.358 454 V HA -0.049 4.034 4.120 -0.060 0.000 0.246 454 V C 2.253 178.373 176.094 0.043 0.000 1.047 454 V CA 1.206 63.539 62.300 0.056 0.000 1.035 454 V CB -0.453 31.430 31.823 0.101 0.000 0.658 454 V HN 0.321 nan 8.190 nan 0.000 0.452 455 L N -0.502 120.735 121.223 0.023 0.000 2.395 455 L HA 0.121 4.425 4.340 -0.060 0.000 0.218 455 L C 1.329 178.197 176.870 -0.003 0.000 1.130 455 L CA 0.863 55.702 54.840 -0.002 0.000 0.826 455 L CB -1.160 40.881 42.059 -0.030 0.000 0.941 455 L HN 0.383 nan 8.230 nan 0.000 0.451 456 K N 0.639 121.041 120.400 0.003 0.000 3.035 456 K HA -0.234 4.049 4.320 -0.060 0.000 0.262 456 K C 0.039 176.636 176.600 -0.005 0.000 1.024 456 K CA 0.552 56.839 56.287 0.001 0.000 0.748 456 K CB -1.422 31.079 32.500 0.002 0.000 1.247 456 K HN 0.337 nan 8.250 nan 0.000 0.482 457 N N 0.220 118.916 118.700 -0.007 0.000 2.578 457 N HA 0.146 4.850 4.740 -0.060 0.000 0.282 457 N C 0.086 175.590 175.510 -0.009 0.000 1.119 457 N CA -0.537 52.507 53.050 -0.010 0.000 0.948 457 N CB 1.330 39.807 38.487 -0.017 0.000 1.546 457 N HN -0.034 nan 8.380 nan 0.000 0.525 458 K N 1.971 122.368 120.400 -0.006 0.000 2.025 458 K HA 0.015 4.299 4.320 -0.060 0.000 0.207 458 K C 1.383 177.980 176.600 -0.005 0.000 1.049 458 K CA 1.337 57.621 56.287 -0.004 0.000 0.933 458 K CB 0.183 32.682 32.500 -0.002 0.000 0.714 458 K HN 0.443 nan 8.250 nan 0.000 0.438 459 I N 0.922 121.490 120.570 -0.004 0.000 2.202 459 I HA -0.245 3.888 4.170 -0.060 0.000 0.242 459 I C 2.163 178.277 176.117 -0.004 0.000 1.091 459 I CA 0.827 62.125 61.300 -0.002 0.000 1.368 459 I CB -0.482 37.518 38.000 0.000 0.000 1.058 459 I HN 0.085 nan 8.210 nan 0.000 0.410 460 L N 1.092 122.309 121.223 -0.010 0.000 2.012 460 L HA -0.153 4.151 4.340 -0.060 0.000 0.210 460 L C 2.513 179.371 176.870 -0.020 0.000 1.073 460 L CA 2.202 57.033 54.840 -0.015 0.000 0.748 460 L CB -1.153 40.889 42.059 -0.028 0.000 0.891 460 L HN 0.235 nan 8.230 nan 0.000 0.431 461 A N -0.620 122.186 122.820 -0.023 0.000 1.908 461 A HA -0.292 3.992 4.320 -0.060 0.000 0.218 461 A C 2.474 180.050 177.584 -0.014 0.000 1.181 461 A CA 2.108 54.130 52.037 -0.026 0.000 0.627 461 A CB -0.655 18.334 19.000 -0.019 0.000 0.818 461 A HN 0.540 nan 8.150 nan 0.000 0.445 462 K N -0.184 120.211 120.400 -0.008 0.000 2.057 462 K HA -0.150 4.134 4.320 -0.060 0.000 0.206 462 K C 2.026 178.625 176.600 -0.001 0.000 1.050 462 K CA 1.682 57.966 56.287 -0.005 0.000 0.935 462 K CB -0.169 32.329 32.500 -0.004 0.000 0.715 462 K HN 0.440 nan 8.250 nan 0.000 0.439 463 K N 0.224 120.627 120.400 0.004 0.000 2.057 463 K HA -0.130 4.154 4.320 -0.060 0.000 0.207 463 K C 2.021 178.640 176.600 0.031 0.000 1.049 463 K CA 1.029 57.323 56.287 0.012 0.000 0.931 463 K CB -0.108 32.402 32.500 0.017 0.000 0.714 463 K HN 0.050 nan 8.250 nan 0.000 0.440 464 L N 0.863 122.112 121.223 0.043 0.000 2.046 464 L HA -0.149 4.155 4.340 -0.060 0.000 0.208 464 L C 2.194 179.134 176.870 0.116 0.000 1.077 464 L CA 1.686 56.592 54.840 0.109 0.000 0.747 464 L CB -0.583 41.489 42.059 0.021 0.000 0.896 464 L HN 0.272 nan 8.230 nan 0.000 0.432 465 M N -1.011 118.608 119.600 0.031 0.000 2.132 465 M HA -0.165 4.279 4.480 -0.060 0.000 0.263 465 M C 1.833 178.114 176.300 -0.031 0.000 1.065 465 M CA 1.312 56.609 55.300 -0.005 0.000 1.122 465 M CB -1.188 31.396 32.600 -0.026 0.000 1.365 465 M HN 0.190 nan 8.290 nan 0.000 0.411 466 D N 0.389 120.773 120.400 -0.026 0.000 2.182 466 D HA -0.091 4.513 4.640 -0.060 0.000 0.201 466 D C 2.207 178.466 176.300 -0.069 0.000 0.986 466 D CA 1.040 55.013 54.000 -0.044 0.000 0.847 466 D CB -0.119 40.664 40.800 -0.028 0.000 0.942 466 D HN 0.335 nan 8.370 nan 0.000 0.467 467 L N -1.263 119.917 121.223 -0.070 0.000 2.168 467 L HA -0.053 4.251 4.340 -0.060 0.000 0.203 467 L C 1.797 178.505 176.870 -0.271 0.000 1.078 467 L CA 0.651 55.381 54.840 -0.183 0.000 0.780 467 L CB -0.034 41.873 42.059 -0.253 0.000 0.939 467 L HN 0.016 nan 8.230 nan 0.000 0.451 468 Y N -0.988 119.256 120.300 -0.094 0.000 2.509 468 Y HA 0.041 4.555 4.550 -0.060 0.000 0.270 468 Y C 1.343 177.101 175.900 -0.237 0.000 1.103 468 Y CA -0.252 57.782 58.100 -0.110 0.000 1.278 468 Y CB 0.478 38.890 38.460 -0.079 0.000 1.087 468 Y HN -0.064 nan 8.280 nan 0.000 0.542 469 K N -0.606 119.687 120.400 -0.178 0.000 3.483 469 K HA -0.230 4.053 4.320 -0.060 0.000 0.288 469 K C 0.343 176.681 176.600 -0.438 0.000 0.894 469 K CA 1.649 57.626 56.287 -0.517 0.000 1.245 469 K CB -1.766 29.974 32.500 -1.266 0.000 1.368 469 K HN 0.369 nan 8.250 nan 0.000 0.477 470 T N -0.256 114.174 114.554 -0.207 0.000 3.105 470 T HA 0.471 4.785 4.350 -0.060 0.000 0.321 470 T C -2.600 172.095 174.700 -0.008 0.000 1.135 470 T CA -1.302 60.757 62.100 -0.069 0.000 1.053 470 T CB 2.156 71.040 68.868 0.026 0.000 1.133 470 T HN -0.245 nan 8.240 nan 0.000 0.463 471 P HA -0.004 nan 4.420 nan 0.000 0.221 471 P C 0.855 178.194 177.300 0.065 0.000 1.145 471 P CA 0.745 63.861 63.100 0.027 0.000 0.795 471 P CB 0.189 31.945 31.700 0.093 0.000 0.775 472 D N -0.835 119.596 120.400 0.052 0.000 2.178 472 D HA -0.120 4.484 4.640 -0.060 0.000 0.201 472 D C 1.303 177.609 176.300 0.010 0.000 0.980 472 D CA 1.062 55.085 54.000 0.038 0.000 0.842 472 D CB -0.645 40.175 40.800 0.034 0.000 0.948 472 D HN 0.150 nan 8.370 nan 0.000 0.472 473 N N -0.036 118.668 118.700 0.007 0.000 2.412 473 N HA 0.083 4.787 4.740 -0.060 0.000 0.184 473 N C 0.276 175.727 175.510 -0.100 0.000 1.101 473 N CA -0.042 53.017 53.050 0.015 0.000 0.881 473 N CB 0.316 38.889 38.487 0.144 0.000 0.969 473 N HN 0.253 nan 8.380 nan 0.000 0.459 474 I N 1.825 122.180 120.570 -0.358 0.000 2.668 474 I HA -0.073 4.060 4.170 -0.060 0.000 0.285 474 I C 0.256 176.180 176.117 -0.323 0.000 1.168 474 I CA 0.102 60.897 61.300 -0.841 0.000 1.424 474 I CB 0.303 37.879 38.000 -0.706 0.000 1.377 474 I HN -0.073 nan 8.210 nan 0.000 0.560 475 D N 5.868 126.127 120.400 -0.234 0.000 2.443 475 D HA -0.053 4.551 4.640 -0.060 0.000 0.239 475 D C 1.126 177.456 176.300 0.050 0.000 1.136 475 D CA -0.022 53.995 54.000 0.027 0.000 0.879 475 D CB 1.511 42.402 40.800 0.151 0.000 1.195 475 D HN 0.438 nan 8.370 nan 0.000 0.443 476 I N 2.437 123.070 120.570 0.105 0.000 2.208 476 I HA -0.212 3.922 4.170 -0.060 0.000 0.245 476 I C 1.903 178.093 176.117 0.122 0.000 1.097 476 I CA 1.237 62.618 61.300 0.134 0.000 1.363 476 I CB -0.242 37.795 38.000 0.061 0.000 1.051 476 I HN 0.619 nan 8.210 nan 0.000 0.413 477 W N 0.825 122.115 121.300 -0.017 0.000 2.335 477 W HA -0.231 4.392 4.660 -0.062 0.000 0.311 477 W C 2.389 178.935 176.519 0.045 0.000 1.213 477 W CA 2.240 59.609 57.345 0.041 0.000 1.274 477 W CB -0.331 29.176 29.460 0.078 0.000 1.148 477 W HN 0.199 nan 8.180 nan 0.000 0.498 478 I N 0.107 120.646 120.570 -0.052 0.000 2.480 478 I HA -0.021 4.113 4.170 -0.060 0.000 0.251 478 I C 2.261 178.204 176.117 -0.291 0.000 1.124 478 I CA 1.554 62.670 61.300 -0.306 0.000 1.444 478 I CB -1.063 36.912 38.000 -0.042 0.000 1.098 478 I HN 0.133 nan 8.210 nan 0.000 0.428 479 G N 0.449 109.100 108.800 -0.248 0.000 2.446 479 G HA2 -0.260 3.664 3.960 -0.060 0.000 0.217 479 G HA3 -0.260 3.664 3.960 -0.060 0.000 0.217 479 G C 1.587 176.374 174.900 -0.189 0.000 1.168 479 G CA 0.801 45.646 45.100 -0.426 0.000 0.771 479 G HN 0.504 nan 8.290 nan 0.000 0.551 480 G N 0.502 109.299 108.800 -0.005 0.000 2.408 480 G HA2 -0.177 3.747 3.960 -0.060 0.000 0.217 480 G HA3 -0.177 3.747 3.960 -0.060 0.000 0.217 480 G C 1.649 176.502 174.900 -0.080 0.000 1.150 480 G CA 1.004 46.124 45.100 0.034 0.000 0.776 480 G HN 0.535 nan 8.290 nan 0.000 0.542 481 N N 0.377 118.947 118.700 -0.217 0.000 2.446 481 N HA 0.192 4.896 4.740 -0.060 0.000 0.179 481 N C 2.131 177.532 175.510 -0.182 0.000 1.054 481 N CA 0.564 53.473 53.050 -0.235 0.000 0.905 481 N CB 0.063 38.281 38.487 -0.449 0.000 0.973 481 N HN 0.314 nan 8.380 nan 0.000 0.448 482 A N 0.585 123.293 122.820 -0.187 0.000 2.119 482 A HA 0.012 4.296 4.320 -0.060 0.000 0.216 482 A C 0.563 178.092 177.584 -0.092 0.000 1.152 482 A CA 0.404 52.352 52.037 -0.149 0.000 0.708 482 A CB 0.018 18.904 19.000 -0.189 0.000 0.805 482 A HN 0.248 nan 8.150 nan 0.000 0.460 483 E N 1.034 121.198 120.200 -0.060 0.000 2.354 483 E HA 0.272 4.586 4.350 -0.060 0.000 0.269 483 E C -2.437 174.152 176.600 -0.019 0.000 1.036 483 E CA -2.007 54.385 56.400 -0.013 0.000 0.876 483 E CB 0.250 29.974 29.700 0.040 0.000 1.009 483 E HN 0.200 nan 8.360 nan 0.000 0.416 484 P HA -0.050 nan 4.420 nan 0.000 0.269 484 P C -0.541 176.751 177.300 -0.013 0.000 1.209 484 P CA 0.366 63.458 63.100 -0.013 0.000 0.776 484 P CB 0.484 32.180 31.700 -0.006 0.000 0.876 485 M N 1.395 120.983 119.600 -0.020 0.000 2.243 485 M HA 0.151 4.595 4.480 -0.060 0.000 0.341 485 M C 0.553 176.840 176.300 -0.020 0.000 1.130 485 M CA -0.547 54.736 55.300 -0.028 0.000 1.162 485 M CB 0.370 32.950 32.600 -0.033 0.000 1.497 485 M HN 0.144 nan 8.290 nan 0.000 0.456 486 V N -0.439 119.462 119.914 -0.022 0.000 3.185 486 V HA 0.224 4.307 4.120 -0.060 0.000 0.305 486 V C 0.236 176.317 176.094 -0.022 0.000 1.090 486 V CA -0.894 61.400 62.300 -0.010 0.000 1.107 486 V CB 0.592 32.418 31.823 0.005 0.000 1.061 486 V HN 0.903 nan 8.190 nan 0.000 0.480 487 E N 2.096 122.286 120.200 -0.017 0.000 2.480 487 E HA 0.058 4.372 4.350 -0.060 0.000 0.258 487 E C 0.485 177.064 176.600 -0.035 0.000 0.984 487 E CA 0.401 56.786 56.400 -0.024 0.000 0.930 487 E CB 0.022 29.711 29.700 -0.019 0.000 0.936 487 E HN 0.715 nan 8.360 nan 0.000 0.466 488 R N 1.067 121.540 120.500 -0.046 0.000 3.953 488 R HA -0.207 4.096 4.340 -0.060 0.000 0.340 488 R C 0.258 176.508 176.300 -0.084 0.000 1.195 488 R CA 0.651 56.712 56.100 -0.065 0.000 0.929 488 R CB -2.154 28.110 30.300 -0.060 0.000 1.402 488 R HN 0.616 nan 8.270 nan 0.000 0.540 489 G N -0.751 108.003 108.800 -0.077 0.000 3.075 489 G HA2 0.627 4.550 3.960 -0.060 0.000 0.253 489 G HA3 0.627 4.550 3.960 -0.060 0.000 0.253 489 G C 0.305 175.154 174.900 -0.086 0.000 1.353 489 G CA -0.627 44.416 45.100 -0.094 0.000 1.051 489 G HN 0.038 nan 8.290 nan 0.000 0.553 490 R N -0.763 119.681 120.500 -0.094 0.000 2.569 490 R HA 0.244 4.548 4.340 -0.060 0.000 0.422 490 R C -0.207 176.007 176.300 -0.143 0.000 0.980 490 R CA 0.016 56.089 56.100 -0.045 0.000 1.164 490 R CB 0.498 30.871 30.300 0.121 0.000 1.520 490 R HN 0.537 nan 8.270 nan 0.000 0.567 491 V N -3.528 116.261 119.914 -0.209 0.000 3.040 491 V HA 0.917 5.001 4.120 -0.060 0.000 0.312 491 V C 0.429 176.449 176.094 -0.123 0.000 1.115 491 V CA -1.015 61.140 62.300 -0.241 0.000 0.998 491 V CB 1.804 33.370 31.823 -0.429 0.000 1.042 491 V HN 0.055 nan 8.190 nan 0.000 0.433 492 G N 0.848 109.597 108.800 -0.085 0.000 2.588 492 G HA2 0.531 4.455 3.960 -0.060 0.000 0.278 492 G HA3 0.531 4.455 3.960 -0.060 0.000 0.278 492 G C -1.767 173.128 174.900 -0.007 0.000 1.307 492 G CA -0.830 44.253 45.100 -0.030 0.000 1.016 492 G HN 0.645 nan 8.290 nan 0.000 0.503 493 P HA -0.098 nan 4.420 nan 0.000 0.215 493 P C 2.141 179.478 177.300 0.062 0.000 1.157 493 P CA 0.354 63.499 63.100 0.076 0.000 0.868 493 P CB 0.081 31.834 31.700 0.089 0.000 0.788 494 L N -1.079 120.179 121.223 0.059 0.000 1.989 494 L HA -0.161 4.142 4.340 -0.060 0.000 0.211 494 L C 2.147 179.013 176.870 -0.008 0.000 1.071 494 L CA 1.969 56.841 54.840 0.054 0.000 0.749 494 L CB -1.596 40.521 42.059 0.096 0.000 0.890 494 L HN -0.143 nan 8.230 nan 0.000 0.431 495 L N -0.283 120.923 121.223 -0.028 0.000 2.046 495 L HA -0.107 4.197 4.340 -0.060 0.000 0.208 495 L C 2.692 179.481 176.870 -0.135 0.000 1.077 495 L CA 1.968 56.762 54.840 -0.077 0.000 0.747 495 L CB -1.687 40.311 42.059 -0.102 0.000 0.896 495 L HN 0.367 nan 8.230 nan 0.000 0.432 496 A N -1.407 121.332 122.820 -0.136 0.000 1.908 496 A HA -0.320 3.964 4.320 -0.060 0.000 0.218 496 A C 2.621 179.916 177.584 -0.482 0.000 1.181 496 A CA 1.952 53.888 52.037 -0.167 0.000 0.627 496 A CB -1.449 17.553 19.000 0.004 0.000 0.818 496 A HN 0.612 nan 8.150 nan 0.000 0.445 497 c N -0.376 117.875 118.600 -0.581 0.000 2.436 497 c HA -0.038 4.495 4.570 -0.060 0.000 0.277 497 c C 2.612 176.297 174.090 -0.674 0.000 1.241 497 c CA 1.249 56.838 56.329 -1.234 0.000 1.721 497 c CB -1.586 40.537 42.510 -0.645 0.000 2.043 497 c HN 0.570 nan 8.230 nan 0.000 0.472 498 L N 0.512 121.615 121.223 -0.200 0.000 2.017 498 L HA -0.118 4.186 4.340 -0.060 0.000 0.208 498 L C 2.758 179.714 176.870 0.144 0.000 1.073 498 L CA 1.534 56.421 54.840 0.079 0.000 0.745 498 L CB -0.708 41.361 42.059 0.017 0.000 0.894 498 L HN 0.405 nan 8.230 nan 0.000 0.432 499 L N -0.415 120.840 121.223 0.054 0.000 1.994 499 L HA -0.122 4.182 4.340 -0.060 0.000 0.208 499 L C 2.755 179.776 176.870 0.252 0.000 1.071 499 L CA 1.509 56.479 54.840 0.216 0.000 0.745 499 L CB -1.289 40.841 42.059 0.118 0.000 0.892 499 L HN 0.304 nan 8.230 nan 0.000 0.431 500 G N -0.324 108.483 108.800 0.012 0.000 2.476 500 G HA2 -0.268 3.655 3.960 -0.060 0.000 0.218 500 G HA3 -0.268 3.655 3.960 -0.060 0.000 0.218 500 G C 1.753 176.756 174.900 0.170 0.000 1.164 500 G CA 0.680 45.828 45.100 0.079 0.000 0.768 500 G HN 0.253 nan 8.290 nan 0.000 0.560 501 R N -0.446 120.073 120.500 0.031 0.000 2.081 501 R HA -0.095 4.209 4.340 -0.060 0.000 0.235 501 R C 2.694 179.097 176.300 0.173 0.000 1.131 501 R CA 1.620 57.780 56.100 0.100 0.000 0.960 501 R CB -0.298 29.972 30.300 -0.050 0.000 0.856 501 R HN 0.398 nan 8.270 nan 0.000 0.436 502 Q N 0.148 120.092 119.800 0.241 0.000 2.050 502 Q HA -0.133 4.171 4.340 -0.060 0.000 0.202 502 Q C 1.646 177.582 176.000 -0.106 0.000 0.980 502 Q CA 1.769 57.593 55.803 0.035 0.000 0.840 502 Q CB -0.233 28.252 28.738 -0.423 0.000 0.898 502 Q HN 0.213 nan 8.270 nan 0.000 0.424 503 F N 0.664 120.646 119.950 0.054 0.000 2.234 503 F HA -0.136 4.355 4.527 -0.061 0.000 0.299 503 F C 2.480 178.438 175.800 0.263 0.000 1.087 503 F CA 1.449 59.540 58.000 0.151 0.000 1.340 503 F CB -0.456 38.554 39.000 0.017 0.000 1.031 503 F HN 0.269 nan 8.300 nan 0.000 0.500 504 Q N 0.780 120.791 119.800 0.353 0.000 2.084 504 Q HA -0.240 4.064 4.340 -0.060 0.000 0.202 504 Q C 1.978 178.074 176.000 0.160 0.000 0.978 504 Q CA 1.826 57.783 55.803 0.256 0.000 0.844 504 Q CB -0.278 28.591 28.738 0.218 0.000 0.898 504 Q HN 0.507 nan 8.270 nan 0.000 0.426 505 Q N 0.331 120.214 119.800 0.139 0.000 2.079 505 Q HA -0.118 4.186 4.340 -0.060 0.000 0.200 505 Q C 2.301 178.375 176.000 0.123 0.000 0.974 505 Q CA 1.725 57.594 55.803 0.110 0.000 0.840 505 Q CB -0.296 28.510 28.738 0.114 0.000 0.898 505 Q HN 0.645 nan 8.270 nan 0.000 0.430 506 I N -1.578 119.065 120.570 0.121 0.000 2.493 506 I HA -0.163 3.971 4.170 -0.060 0.000 0.254 506 I C 2.489 178.716 176.117 0.183 0.000 1.160 506 I CA 1.006 62.415 61.300 0.181 0.000 1.445 506 I CB -0.326 37.775 38.000 0.168 0.000 1.086 506 I HN 0.053 nan 8.210 nan 0.000 0.433 507 R N 1.779 122.264 120.500 -0.025 0.000 2.055 507 R HA -0.146 4.158 4.340 -0.060 0.000 0.228 507 R C 1.655 177.776 176.300 -0.297 0.000 1.143 507 R CA 2.228 57.955 56.100 -0.622 0.000 0.945 507 R CB -0.483 29.156 30.300 -1.101 0.000 0.841 507 R HN 0.327 nan 8.270 nan 0.000 0.429 508 D N -0.344 120.024 120.400 -0.054 0.000 2.219 508 D HA -0.065 4.539 4.640 -0.060 0.000 0.205 508 D C 1.408 177.835 176.300 0.212 0.000 0.970 508 D CA 1.456 55.515 54.000 0.098 0.000 0.851 508 D CB -0.308 40.524 40.800 0.054 0.000 0.943 508 D HN 0.539 nan 8.370 nan 0.000 0.488 509 G N -0.415 108.536 108.800 0.251 0.000 3.284 509 G HA2 -0.032 3.892 3.960 -0.060 0.000 0.236 509 G HA3 -0.032 3.892 3.960 -0.060 0.000 0.236 509 G C -0.099 175.152 174.900 0.586 0.000 1.158 509 G CA -0.262 45.066 45.100 0.378 0.000 0.774 509 G HN 0.002 nan 8.290 nan 0.000 0.545 510 D N 0.134 120.822 120.400 0.480 0.000 2.373 510 D HA 0.205 4.809 4.640 -0.060 0.000 0.227 510 D C 1.429 177.705 176.300 -0.040 0.000 1.091 510 D CA -0.743 53.437 54.000 0.299 0.000 0.840 510 D CB 1.208 42.264 40.800 0.426 0.000 1.060 510 D HN 0.075 nan 8.370 nan 0.000 0.502 511 R N 2.807 122.985 120.500 -0.537 0.000 2.189 511 R HA -0.043 4.261 4.340 -0.060 0.000 0.223 511 R C 0.641 176.492 176.300 -0.749 0.000 1.092 511 R CA 1.128 56.533 56.100 -1.158 0.000 0.989 511 R CB -0.022 29.594 30.300 -1.140 0.000 0.876 511 R HN 0.373 nan 8.270 nan 0.000 0.457 512 F N -0.495 119.314 119.950 -0.235 0.000 2.639 512 F HA 0.159 4.647 4.527 -0.066 0.000 0.300 512 F C 0.385 176.219 175.800 0.056 0.000 1.109 512 F CA -0.763 57.169 58.000 -0.114 0.000 1.335 512 F CB 0.003 38.916 39.000 -0.145 0.000 1.014 512 F HN 0.091 nan 8.300 nan 0.000 0.537 513 W N 3.084 124.401 121.300 0.029 0.000 2.257 513 W HA -0.145 4.497 4.660 -0.031 0.000 0.337 513 W C 1.333 177.895 176.519 0.072 0.000 1.321 513 W CA -0.504 56.864 57.345 0.038 0.000 1.267 513 W CB 0.428 29.805 29.460 -0.138 0.000 1.187 513 W HN 0.511 nan 8.180 nan 0.000 0.565 514 W N 4.536 125.514 121.300 -0.535 0.000 2.364 514 W HA -0.207 4.451 4.660 -0.003 0.000 0.281 514 W C 0.716 177.235 176.519 -0.001 0.000 1.219 514 W CA 1.492 58.765 57.345 -0.120 0.000 1.220 514 W CB -0.752 28.569 29.460 -0.232 0.000 1.127 514 W HN 0.466 nan 8.180 nan 0.000 0.556 515 E N 0.594 120.158 120.200 -1.060 0.000 2.442 515 E HA -0.091 4.223 4.350 -0.060 0.000 0.195 515 E C 0.234 176.835 176.600 0.002 0.000 1.030 515 E CA -0.169 55.808 56.400 -0.706 0.000 0.869 515 E CB -0.284 28.913 29.700 -0.839 0.000 0.857 515 E HN 0.017 nan 8.360 nan 0.000 0.505 516 N N 2.474 121.262 118.700 0.147 0.000 2.438 516 N HA 0.016 4.720 4.740 -0.060 0.000 0.267 516 N C -2.627 172.940 175.510 0.095 0.000 1.222 516 N CA -1.641 51.558 53.050 0.248 0.000 0.930 516 N CB 0.521 39.135 38.487 0.213 0.000 1.083 516 N HN -0.227 nan 8.380 nan 0.000 0.476 517 P HA 0.042 nan 4.420 nan 0.000 0.261 517 P C 0.760 178.056 177.300 -0.006 0.000 1.173 517 P CA 0.853 63.974 63.100 0.034 0.000 0.760 517 P CB 0.390 32.105 31.700 0.024 0.000 0.783 518 G N 1.154 109.945 108.800 -0.014 0.000 2.234 518 G HA2 -0.297 3.626 3.960 -0.060 0.000 0.235 518 G HA3 -0.297 3.626 3.960 -0.060 0.000 0.235 518 G C 0.963 175.804 174.900 -0.098 0.000 0.997 518 G CA 0.203 45.270 45.100 -0.055 0.000 0.623 518 G HN 0.404 nan 8.290 nan 0.000 0.514 519 V N -0.171 119.684 119.914 -0.099 0.000 2.283 519 V HA 0.333 4.417 4.120 -0.060 0.000 0.243 519 V C 1.351 177.225 176.094 -0.366 0.000 1.039 519 V CA 1.953 64.124 62.300 -0.214 0.000 1.016 519 V CB -0.362 31.370 31.823 -0.151 0.000 0.650 519 V HN 0.302 nan 8.190 nan 0.000 0.449 520 F N -0.663 119.313 119.950 0.045 0.000 2.618 520 F HA 0.515 5.054 4.527 0.020 0.000 0.332 520 F C 0.700 176.476 175.800 -0.041 0.000 1.061 520 F CA -0.738 57.270 58.000 0.014 0.000 0.974 520 F CB 1.455 40.509 39.000 0.090 0.000 1.310 520 F HN -0.080 nan 8.300 nan 0.000 0.491 521 T N -2.731 111.881 114.554 0.097 0.000 2.874 521 T HA 0.254 4.567 4.350 -0.060 0.000 0.281 521 T C 0.787 175.507 174.700 0.033 0.000 0.994 521 T CA -0.563 61.546 62.100 0.016 0.000 1.015 521 T CB 1.228 70.060 68.868 -0.059 0.000 1.028 521 T HN 0.692 nan 8.240 nan 0.000 0.523 522 E N 0.207 120.421 120.200 0.023 0.000 2.097 522 E HA -0.195 4.119 4.350 -0.060 0.000 0.196 522 E C 2.064 178.676 176.600 0.019 0.000 1.000 522 E CA 1.358 57.778 56.400 0.033 0.000 0.804 522 E CB -0.083 29.631 29.700 0.024 0.000 0.740 522 E HN 0.674 nan 8.360 nan 0.000 0.454 523 K N 0.421 120.810 120.400 -0.019 0.000 2.155 523 K HA -0.153 4.131 4.320 -0.060 0.000 0.203 523 K C 2.139 178.695 176.600 -0.074 0.000 1.052 523 K CA 1.053 57.321 56.287 -0.032 0.000 0.948 523 K CB 0.151 32.624 32.500 -0.045 0.000 0.728 523 K HN 0.092 nan 8.250 nan 0.000 0.448 524 Q N -0.245 119.443 119.800 -0.186 0.000 2.049 524 Q HA -0.080 4.224 4.340 -0.060 0.000 0.198 524 Q C 2.068 178.026 176.000 -0.069 0.000 0.971 524 Q CA 1.174 56.752 55.803 -0.374 0.000 0.833 524 Q CB 0.066 28.415 28.738 -0.649 0.000 0.896 524 Q HN 0.199 nan 8.270 nan 0.000 0.434 525 R N 0.679 121.200 120.500 0.035 0.000 2.096 525 R HA -0.146 4.158 4.340 -0.060 0.000 0.235 525 R C 1.851 178.250 176.300 0.166 0.000 1.127 525 R CA 1.247 57.449 56.100 0.171 0.000 0.968 525 R CB -0.209 30.231 30.300 0.233 0.000 0.861 525 R HN 0.339 nan 8.270 nan 0.000 0.440 526 D N -0.079 120.384 120.400 0.105 0.000 2.144 526 D HA -0.121 4.482 4.640 -0.060 0.000 0.199 526 D C 1.802 178.154 176.300 0.087 0.000 0.984 526 D CA 1.151 55.208 54.000 0.094 0.000 0.834 526 D CB 0.169 41.008 40.800 0.065 0.000 0.955 526 D HN 0.071 nan 8.370 nan 0.000 0.465 527 S N -0.522 115.238 115.700 0.100 0.000 2.387 527 S HA -0.010 4.424 4.470 -0.060 0.000 0.226 527 S C 2.260 176.912 174.600 0.087 0.000 1.026 527 S CA 0.259 58.536 58.200 0.129 0.000 0.972 527 S CB -0.105 63.252 63.200 0.263 0.000 0.814 527 S HN 0.235 nan 8.310 nan 0.000 0.477 528 L N 0.962 122.220 121.223 0.058 0.000 2.201 528 L HA -0.044 4.260 4.340 -0.060 0.000 0.212 528 L C 2.602 179.373 176.870 -0.165 0.000 1.105 528 L CA 1.006 55.790 54.840 -0.093 0.000 0.775 528 L CB -0.429 41.481 42.059 -0.250 0.000 0.913 528 L HN 0.374 nan 8.230 nan 0.000 0.440 529 Q N -0.089 119.674 119.800 -0.063 0.000 2.364 529 Q HA -0.187 4.117 4.340 -0.060 0.000 0.209 529 Q C 1.563 177.543 176.000 -0.034 0.000 0.977 529 Q CA 1.078 56.859 55.803 -0.036 0.000 0.885 529 Q CB 0.039 28.829 28.738 0.087 0.000 0.941 529 Q HN 0.400 nan 8.270 nan 0.000 0.464 530 K N 0.342 120.727 120.400 -0.024 0.000 2.374 530 K HA 0.072 4.356 4.320 -0.060 0.000 0.196 530 K C 0.197 176.780 176.600 -0.027 0.000 1.023 530 K CA -0.122 56.156 56.287 -0.015 0.000 1.103 530 K CB 0.585 33.087 32.500 0.003 0.000 0.848 530 K HN 0.082 nan 8.250 nan 0.000 0.528 531 V N -0.188 119.699 119.914 -0.046 0.000 3.096 531 V HA 0.283 4.367 4.120 -0.060 0.000 0.306 531 V C -0.001 176.072 176.094 -0.036 0.000 1.088 531 V CA -0.571 61.728 62.300 -0.003 0.000 1.129 531 V CB 1.289 33.149 31.823 0.062 0.000 1.014 531 V HN 0.209 nan 8.190 nan 0.000 0.486 532 S N 1.980 117.697 115.700 0.028 0.000 2.547 532 S HA 0.517 4.951 4.470 -0.060 0.000 0.270 532 S C -0.237 174.407 174.600 0.074 0.000 1.150 532 S CA -0.436 57.755 58.200 -0.016 0.000 0.850 532 S CB 1.207 64.383 63.200 -0.040 0.000 1.118 532 S HN 0.793 nan 8.310 nan 0.000 0.461 533 F N 2.059 121.927 119.950 -0.136 0.000 2.293 533 F HA -0.005 4.488 4.527 -0.056 0.000 0.300 533 F C 2.462 178.211 175.800 -0.085 0.000 1.086 533 F CA 1.928 59.876 58.000 -0.087 0.000 1.375 533 F CB -0.297 38.505 39.000 -0.331 0.000 1.045 533 F HN 0.674 nan 8.300 nan 0.000 0.516 534 S N 0.024 115.729 115.700 0.008 0.000 2.359 534 S HA -0.268 4.166 4.470 -0.060 0.000 0.224 534 S C 2.005 176.556 174.600 -0.082 0.000 1.035 534 S CA 1.539 59.713 58.200 -0.044 0.000 1.018 534 S CB -0.370 62.780 63.200 -0.084 0.000 0.876 534 S HN 0.268 nan 8.310 nan 0.000 0.448 535 R N 1.221 121.674 120.500 -0.079 0.000 2.081 535 R HA 0.015 4.319 4.340 -0.060 0.000 0.235 535 R C 2.135 178.345 176.300 -0.151 0.000 1.131 535 R CA 1.071 57.118 56.100 -0.089 0.000 0.960 535 R CB -0.956 29.308 30.300 -0.060 0.000 0.856 535 R HN 0.389 nan 8.270 nan 0.000 0.436 536 L N 0.160 121.252 121.223 -0.218 0.000 2.013 536 L HA -0.143 4.160 4.340 -0.060 0.000 0.212 536 L C 2.008 178.670 176.870 -0.346 0.000 1.073 536 L CA 1.807 56.425 54.840 -0.371 0.000 0.753 536 L CB -0.329 41.368 42.059 -0.603 0.000 0.890 536 L HN 0.292 nan 8.230 nan 0.000 0.432 537 I N -1.596 118.781 120.570 -0.322 0.000 2.142 537 I HA -0.388 3.746 4.170 -0.060 0.000 0.240 537 I C 2.562 178.598 176.117 -0.134 0.000 1.078 537 I CA 1.506 62.687 61.300 -0.199 0.000 1.343 537 I CB -0.616 37.333 38.000 -0.086 0.000 1.046 537 I HN 0.384 nan 8.210 nan 0.000 0.405 538 c N 0.785 119.326 118.600 -0.098 0.000 2.385 538 c HA -0.228 4.305 4.570 -0.060 0.000 0.275 538 c C 2.379 176.418 174.090 -0.085 0.000 1.207 538 c CA 1.120 57.410 56.329 -0.064 0.000 1.760 538 c CB -1.112 41.369 42.510 -0.049 0.000 2.051 538 c HN 0.534 nan 8.230 nan 0.000 0.467 539 D N 0.014 120.342 120.400 -0.119 0.000 2.277 539 D HA -0.026 4.577 4.640 -0.060 0.000 0.208 539 D C 1.404 177.617 176.300 -0.145 0.000 0.962 539 D CA 0.915 54.841 54.000 -0.124 0.000 0.865 539 D CB -0.418 40.294 40.800 -0.146 0.000 0.939 539 D HN 0.583 nan 8.370 nan 0.000 0.510 540 N N -0.298 118.297 118.700 -0.175 0.000 2.170 540 N HA 0.033 4.737 4.740 -0.060 0.000 0.222 540 N C 0.223 175.595 175.510 -0.230 0.000 1.218 540 N CA 0.183 53.114 53.050 -0.197 0.000 0.889 540 N CB 1.738 40.098 38.487 -0.211 0.000 1.083 540 N HN 0.204 nan 8.380 nan 0.000 0.520 541 T N -3.297 111.121 114.554 -0.227 0.000 2.669 541 T HA 0.363 4.677 4.350 -0.060 0.000 0.283 541 T C 0.069 174.604 174.700 -0.275 0.000 1.019 541 T CA -0.460 61.472 62.100 -0.280 0.000 1.039 541 T CB 1.540 70.308 68.868 -0.167 0.000 1.374 541 T HN 0.035 nan 8.240 nan 0.000 0.523 542 H N -0.594 118.414 119.070 -0.104 0.000 2.505 542 H HA 0.407 4.928 4.556 -0.059 0.000 0.286 542 H C 0.140 175.420 175.328 -0.079 0.000 1.072 542 H CA -0.694 55.294 56.048 -0.100 0.000 1.141 542 H CB 0.198 29.870 29.762 -0.149 0.000 1.550 542 H HN 0.279 nan 8.280 nan 0.000 0.547 543 I N 1.788 122.373 120.570 0.025 0.000 2.588 543 I HA -0.037 4.097 4.170 -0.060 0.000 0.283 543 I C 1.471 177.632 176.117 0.072 0.000 1.119 543 I CA 0.498 61.821 61.300 0.038 0.000 1.419 543 I CB 1.210 39.237 38.000 0.046 0.000 1.394 543 I HN 0.280 nan 8.210 nan 0.000 0.562 544 T N 1.901 116.517 114.554 0.103 0.000 2.969 544 T HA 0.187 4.500 4.350 -0.060 0.000 0.250 544 T C 0.645 175.433 174.700 0.147 0.000 1.021 544 T CA -0.149 62.012 62.100 0.101 0.000 1.003 544 T CB 0.436 69.352 68.868 0.080 0.000 1.040 544 T HN 0.364 nan 8.240 nan 0.000 0.492 545 K N 2.817 123.361 120.400 0.240 0.000 2.339 545 K HA 0.654 4.937 4.320 -0.060 0.000 0.264 545 K C -0.652 176.239 176.600 0.484 0.000 0.986 545 K CA -0.539 55.949 56.287 0.336 0.000 0.866 545 K CB 2.389 35.136 32.500 0.412 0.000 1.103 545 K HN 0.320 nan 8.250 nan 0.000 0.441 546 V N 0.116 120.223 119.914 0.322 0.000 3.007 546 V HA 0.591 4.675 4.120 -0.060 0.000 0.311 546 V C -2.751 173.213 176.094 -0.217 0.000 1.120 546 V CA -2.761 59.638 62.300 0.165 0.000 0.980 546 V CB 2.023 33.886 31.823 0.066 0.000 1.033 546 V HN 0.372 nan 8.190 nan 0.000 0.429 550 H N 0.070 119.052 119.070 -0.147 0.000 2.697 550 H HA 0.632 5.151 4.556 -0.061 0.000 0.270 550 H C 1.009 176.238 175.328 -0.165 0.000 1.188 550 H CA 0.324 56.301 56.048 -0.118 0.000 1.322 550 H CB 1.228 30.950 29.762 -0.067 0.000 1.405 550 H HN 0.116 nan 8.280 nan 0.000 0.502 551 A N 2.331 125.040 122.820 -0.186 0.000 2.121 551 A HA -0.086 4.198 4.320 -0.060 0.000 0.218 551 A C 1.138 178.553 177.584 -0.281 0.000 1.154 551 A CA 0.832 52.696 52.037 -0.287 0.000 0.679 551 A CB -0.443 18.339 19.000 -0.365 0.000 0.795 551 A HN 0.371 nan 8.150 nan 0.000 0.458 552 F N 0.254 120.208 119.950 0.005 0.000 2.569 552 F HA 0.088 4.576 4.527 -0.064 0.000 0.295 552 F C 1.594 177.389 175.800 -0.007 0.000 1.115 552 F CA 0.346 58.369 58.000 0.038 0.000 1.450 552 F CB -0.209 38.837 39.000 0.077 0.000 1.107 552 F HN 0.441 nan 8.300 nan 0.000 0.563 553 Q N 0.839 120.713 119.800 0.123 0.000 2.256 553 Q HA 0.623 4.927 4.340 -0.060 0.000 0.232 553 Q C -0.156 175.867 176.000 0.039 0.000 0.965 553 Q CA -0.849 54.976 55.803 0.037 0.000 0.908 553 Q CB 1.201 29.943 28.738 0.007 0.000 1.209 553 Q HN 0.080 nan 8.270 nan 0.000 0.489 554 A N 2.107 124.945 122.820 0.030 0.000 2.492 554 A HA 0.202 4.486 4.320 -0.060 0.000 0.254 554 A C -0.835 176.781 177.584 0.052 0.000 1.091 554 A CA -0.237 51.833 52.037 0.056 0.000 0.768 554 A CB -0.608 18.425 19.000 0.054 0.000 1.028 554 A HN 0.789 nan 8.150 nan 0.000 0.498 555 N N 2.170 120.914 118.700 0.073 0.000 2.354 555 N HA 0.330 5.033 4.740 -0.060 0.000 0.287 555 N C -1.291 174.357 175.510 0.229 0.000 1.016 555 N CA -0.695 52.394 53.050 0.066 0.000 0.871 555 N CB 1.372 39.784 38.487 -0.126 0.000 1.299 555 N HN 0.635 nan 8.380 nan 0.000 0.482 556 N N 1.413 120.252 118.700 0.232 0.000 2.438 556 N HA 0.142 4.846 4.740 -0.060 0.000 0.282 556 N C -1.286 174.445 175.510 0.369 0.000 1.037 556 N CA -0.216 52.999 53.050 0.274 0.000 0.942 556 N CB 0.908 39.508 38.487 0.189 0.000 1.136 556 N HN 0.506 nan 8.380 nan 0.000 0.481 557 Y N 3.074 123.424 120.300 0.084 0.000 2.308 557 Y HA 0.382 4.894 4.550 -0.062 0.000 0.329 557 Y C -1.361 174.496 175.900 -0.073 0.000 1.111 557 Y CA -1.443 56.528 58.100 -0.215 0.000 1.179 557 Y CB 1.194 39.200 38.460 -0.757 0.000 1.201 557 Y HN 0.505 nan 8.280 nan 0.000 0.483 558 P HA 0.069 nan 4.420 nan 0.000 0.267 558 P C 0.783 177.936 177.300 -0.245 0.000 1.289 558 P CA 0.511 62.997 63.100 -1.023 0.000 0.866 558 P CB 0.216 31.271 31.700 -1.075 0.000 1.309 559 H N 1.658 120.652 119.070 -0.127 0.000 2.353 559 H HA -0.127 4.394 4.556 -0.058 0.000 0.298 559 H C 0.844 176.178 175.328 0.011 0.000 1.103 559 H CA 2.055 58.077 56.048 -0.043 0.000 1.293 559 H CB -0.331 29.420 29.762 -0.019 0.000 1.372 559 H HN -0.048 nan 8.280 nan 0.000 0.501 560 D N -0.635 119.715 120.400 -0.083 0.000 2.340 560 D HA 0.022 4.626 4.640 -0.060 0.000 0.220 560 D C -0.524 175.634 176.300 -0.236 0.000 1.039 560 D CA 0.131 53.996 54.000 -0.225 0.000 0.866 560 D CB -0.120 40.587 40.800 -0.155 0.000 0.913 560 D HN 0.206 nan 8.370 nan 0.000 0.523 561 F N 0.937 120.775 119.950 -0.186 0.000 2.421 561 F HA 0.290 4.782 4.527 -0.058 0.000 0.337 561 F C 0.699 176.431 175.800 -0.114 0.000 1.105 561 F CA -1.244 56.684 58.000 -0.121 0.000 1.049 561 F CB 1.434 40.399 39.000 -0.059 0.000 1.139 561 F HN -0.306 nan 8.300 nan 0.000 0.479 562 V N -0.840 119.100 119.914 0.043 0.000 3.113 562 V HA 0.543 4.627 4.120 -0.060 0.000 0.316 562 V C -0.543 175.586 176.094 0.058 0.000 1.125 562 V CA -0.998 61.310 62.300 0.014 0.000 1.026 562 V CB 1.906 33.700 31.823 -0.049 0.000 1.080 562 V HN 0.700 nan 8.190 nan 0.000 0.444 563 D N 0.162 120.584 120.400 0.038 0.000 2.345 563 D HA 0.137 4.741 4.640 -0.060 0.000 0.247 563 D C 1.004 177.320 176.300 0.027 0.000 1.108 563 D CA -0.022 54.006 54.000 0.048 0.000 0.894 563 D CB 1.899 42.718 40.800 0.033 0.000 1.203 563 D HN 0.754 nan 8.370 nan 0.000 0.430 564 c N 1.836 120.458 118.600 0.036 0.000 2.403 564 c HA -0.137 4.397 4.570 -0.060 0.000 0.279 564 c C 2.566 176.654 174.090 -0.004 0.000 1.269 564 c CA 0.829 57.166 56.329 0.013 0.000 1.774 564 c CB -0.971 41.550 42.510 0.018 0.000 1.993 564 c HN 0.603 nan 8.230 nan 0.000 0.496 565 S N -0.470 115.230 115.700 0.001 0.000 2.555 565 S HA -0.103 4.331 4.470 -0.060 0.000 0.230 565 S C 1.594 176.187 174.600 -0.012 0.000 0.978 565 S CA 1.083 59.279 58.200 -0.006 0.000 0.934 565 S CB -0.290 62.909 63.200 -0.001 0.000 0.766 565 S HN 0.727 nan 8.310 nan 0.000 0.533 566 T N 1.542 116.087 114.554 -0.015 0.000 3.065 566 T HA 0.172 4.486 4.350 -0.060 0.000 0.252 566 T C 0.497 175.176 174.700 -0.035 0.000 1.099 566 T CA 0.181 62.267 62.100 -0.024 0.000 1.063 566 T CB 0.159 69.010 68.868 -0.027 0.000 0.948 566 T HN 0.110 nan 8.240 nan 0.000 0.506 567 V N 3.059 122.950 119.914 -0.038 0.000 2.432 567 V HA 0.228 4.312 4.120 -0.060 0.000 0.275 567 V C -0.150 175.921 176.094 -0.040 0.000 1.043 567 V CA -1.269 61.002 62.300 -0.049 0.000 0.925 567 V CB 0.985 32.774 31.823 -0.057 0.000 0.985 567 V HN 0.259 nan 8.190 nan 0.000 0.466 568 D N 4.190 124.567 120.400 -0.038 0.000 2.533 568 D HA 0.075 4.679 4.640 -0.060 0.000 0.236 568 D C 0.332 176.614 176.300 -0.029 0.000 1.137 568 D CA 0.716 54.700 54.000 -0.027 0.000 0.867 568 D CB 0.455 41.243 40.800 -0.021 0.000 1.170 568 D HN 0.461 nan 8.370 nan 0.000 0.474 569 K N 1.172 121.556 120.400 -0.026 0.000 2.090 569 K HA 0.378 4.662 4.320 -0.060 0.000 0.249 569 K C -0.207 176.377 176.600 -0.027 0.000 0.995 569 K CA -1.099 55.168 56.287 -0.034 0.000 0.914 569 K CB 1.198 33.678 32.500 -0.033 0.000 1.057 569 K HN 0.241 nan 8.250 nan 0.000 0.462 570 L N 1.885 123.082 121.223 -0.044 0.000 2.313 570 L HA 0.127 4.431 4.340 -0.060 0.000 0.282 570 L C -0.588 176.264 176.870 -0.030 0.000 1.092 570 L CA 0.061 54.876 54.840 -0.041 0.000 0.831 570 L CB 0.546 42.552 42.059 -0.089 0.000 1.159 570 L HN 0.426 nan 8.230 nan 0.000 0.442 571 D N 4.438 124.854 120.400 0.027 0.000 2.347 571 D HA 0.170 4.774 4.640 -0.060 0.000 0.235 571 D C 0.540 176.921 176.300 0.135 0.000 1.149 571 D CA 0.086 54.123 54.000 0.061 0.000 0.850 571 D CB 0.721 41.568 40.800 0.079 0.000 1.061 571 D HN 0.663 nan 8.370 nan 0.000 0.487 572 L N 2.818 124.086 121.223 0.075 0.000 2.592 572 L HA 0.010 4.314 4.340 -0.060 0.000 0.227 572 L C 2.115 179.166 176.870 0.301 0.000 1.127 572 L CA 0.044 54.968 54.840 0.140 0.000 0.884 572 L CB -0.145 41.843 42.059 -0.118 0.000 1.065 572 L HN 0.388 nan 8.230 nan 0.000 0.457 573 S N -0.031 115.789 115.700 0.201 0.000 2.399 573 S HA -0.067 4.367 4.470 -0.060 0.000 0.231 573 S C -0.553 174.154 174.600 0.179 0.000 1.022 573 S CA 0.543 58.832 58.200 0.150 0.000 0.983 573 S CB -1.505 61.744 63.200 0.082 0.000 0.803 573 S HN 0.241 nan 8.310 nan 0.000 0.480 574 P HA -0.047 nan 4.420 nan 0.000 0.226 574 P C 0.602 177.908 177.300 0.009 0.000 1.146 574 P CA 0.843 63.977 63.100 0.057 0.000 0.773 574 P CB -0.227 31.436 31.700 -0.062 0.000 0.772 575 W N -0.669 120.673 121.300 0.070 0.000 3.278 575 W HA 0.398 5.019 4.660 -0.065 0.000 0.308 575 W C 0.427 176.959 176.519 0.023 0.000 1.253 575 W CA -0.522 56.891 57.345 0.113 0.000 1.759 575 W CB 0.040 29.584 29.460 0.138 0.000 1.093 575 W HN -0.140 nan 8.180 nan 0.000 0.648 576 A N 1.135 124.044 122.820 0.148 0.000 2.492 576 A HA 0.217 4.501 4.320 -0.060 0.000 0.254 576 A C 0.306 177.916 177.584 0.043 0.000 1.091 576 A CA 0.491 52.541 52.037 0.021 0.000 0.768 576 A CB 0.426 19.437 19.000 0.019 0.000 1.028 576 A HN -0.029 nan 8.150 nan 0.000 0.498 577 S N 3.013 118.722 115.700 0.016 0.000 2.528 577 S HA 0.312 4.746 4.470 -0.060 0.000 0.303 577 S C 0.184 174.858 174.600 0.123 0.000 1.123 577 S CA -0.679 57.609 58.200 0.146 0.000 1.138 577 S CB -0.248 63.160 63.200 0.348 0.000 0.984 577 S HN 0.707 nan 8.310 nan 0.000 0.474 578 R N 2.865 123.406 120.500 0.068 0.000 2.543 578 R HA 0.181 4.484 4.340 -0.060 0.000 0.277 578 R C 0.937 177.247 176.300 0.016 0.000 1.074 578 R CA -0.487 55.627 56.100 0.022 0.000 1.076 578 R CB 0.558 30.866 30.300 0.014 0.000 0.993 578 R HN 0.645 nan 8.270 nan 0.000 0.459 579 E N 2.594 122.772 120.200 -0.037 0.000 2.044 579 E HA -0.038 4.276 4.350 -0.060 0.000 0.209 579 E C 0.415 177.007 176.600 -0.013 0.000 0.917 579 E CA 0.362 56.734 56.400 -0.046 0.000 0.963 579 E CB -0.615 29.027 29.700 -0.098 0.000 0.919 579 E HN 0.511 nan 8.360 nan 0.000 0.528 580 N N 0.000 118.687 118.700 -0.022 0.000 1.763 580 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 580 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 580 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 580 N HN 0.000 nan 8.380 nan 0.000 0.667