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 1ia7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGTHDYSTAL KDSIIFFDAN KCGPQAGENN VFDWRGACHT TDGSDVGVDL DATA SEQUENCE TGGYHDAGDH VKFGLPQGYS AAILGWSLYE FKESFDATGN TTKMLQQLKY DATA SEQUENCE FTDYFLKSHP NSTTFYYQVG EGNADHTYWG APEEQTGQRP SLYKADPSSP DATA SEQUENCE ASDILSETSA ALTLMYLNYK NIDSAYATKC LNAAKELYAM GKANQGVGNG DATA SEQUENCE QSFYQATSFG DDLAWAATWL YTATNDSTYI TDAEQFITLG NTMNENKMQD DATA SEQUENCE KWTMCWDDMY VPAALRLAQI TGKQIYKDAI EFNFNYWKTQ VTTTPGGLKW DATA SEQUENCE LSNWGVLRYA AAESMVMLVY CKQNPDQSLL DLAKKQVDYI LGDNPANMSY DATA SEQUENCE IIGYGSNWCI HPHHRAANGY TYANGDNAKP AKHLLTGALV GGPDQNDKFL DATA SEQUENCE DDANQYQYTE VALDYNAGLV GVLAGAIKFF G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.461 177.584 -0.205 0.000 1.274 1 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 1 A CB 0.000 18.723 19.000 -0.462 0.000 0.831 2 G N 0.486 109.196 108.800 -0.151 0.000 2.418 2 G HA2 0.286 4.248 3.960 0.003 0.000 0.217 2 G HA3 0.286 4.248 3.960 0.003 0.000 0.217 2 G C 0.830 175.660 174.900 -0.115 0.000 1.158 2 G CA 1.936 46.982 45.100 -0.090 0.000 0.771 2 G HN 1.879 nan 8.290 nan 0.000 0.545 3 T N -2.807 111.612 114.554 -0.226 0.000 2.887 3 T HA 0.651 5.003 4.350 0.003 0.000 0.288 3 T C -1.187 173.238 174.700 -0.458 0.000 1.021 3 T CA -0.922 61.050 62.100 -0.212 0.000 1.000 3 T CB 2.582 71.373 68.868 -0.128 0.000 1.034 3 T HN 0.129 nan 8.240 nan 0.000 0.467 4 H N 1.218 120.131 119.070 -0.261 0.000 2.679 4 H HA 0.339 4.897 4.556 0.003 0.000 0.360 4 H C -1.129 173.895 175.328 -0.506 0.000 1.105 4 H CA -0.613 55.176 56.048 -0.433 0.000 1.196 4 H CB 2.275 31.600 29.762 -0.728 0.000 1.636 4 H HN 0.740 nan 8.280 nan 0.000 0.531 5 D N 3.008 123.341 120.400 -0.111 0.000 2.558 5 D HA 0.004 4.646 4.640 0.003 0.000 0.221 5 D C 0.319 176.652 176.300 0.055 0.000 1.143 5 D CA -0.059 53.937 54.000 -0.007 0.000 1.010 5 D CB -0.262 40.592 40.800 0.091 0.000 1.068 5 D HN 0.405 nan 8.370 nan 0.000 0.511 6 Y N 0.907 121.296 120.300 0.149 0.000 2.293 6 Y HA -0.144 4.408 4.550 0.003 0.000 0.291 6 Y C 2.654 178.566 175.900 0.020 0.000 1.137 6 Y CA 0.656 58.794 58.100 0.063 0.000 1.202 6 Y CB -0.614 37.877 38.460 0.052 0.000 0.990 6 Y HN 0.295 nan 8.280 nan 0.000 0.537 7 S N -0.591 115.211 115.700 0.169 0.000 2.353 7 S HA -0.206 4.266 4.470 0.003 0.000 0.222 7 S C 2.135 176.789 174.600 0.090 0.000 1.035 7 S CA 2.164 60.417 58.200 0.088 0.000 1.025 7 S CB -0.567 62.675 63.200 0.070 0.000 0.902 7 S HN 0.517 nan 8.310 nan 0.000 0.440 8 T N 1.912 116.553 114.554 0.144 0.000 2.821 8 T HA 0.081 4.433 4.350 0.003 0.000 0.267 8 T C 2.063 176.883 174.700 0.199 0.000 1.046 8 T CA 1.201 63.412 62.100 0.185 0.000 1.139 8 T CB -0.655 68.356 68.868 0.239 0.000 0.871 8 T HN 0.522 nan 8.240 nan 0.000 0.454 9 A N 1.413 124.312 122.820 0.133 0.000 1.902 9 A HA -0.023 4.299 4.320 0.003 0.000 0.217 9 A C 2.229 179.786 177.584 -0.046 0.000 1.181 9 A CA 1.302 53.231 52.037 -0.180 0.000 0.623 9 A CB -0.809 17.921 19.000 -0.450 0.000 0.818 9 A HN 0.415 nan 8.150 nan 0.000 0.443 10 L N 0.147 121.368 121.223 -0.003 0.000 2.017 10 L HA -0.165 4.177 4.340 0.003 0.000 0.208 10 L C 2.321 179.220 176.870 0.048 0.000 1.073 10 L CA 2.776 57.608 54.840 -0.013 0.000 0.745 10 L CB -0.612 41.385 42.059 -0.103 0.000 0.894 10 L HN 0.478 nan 8.230 nan 0.000 0.432 11 K N -0.732 119.703 120.400 0.058 0.000 2.044 11 K HA -0.233 4.089 4.320 0.003 0.000 0.210 11 K C 1.769 178.435 176.600 0.111 0.000 1.049 11 K CA 2.062 58.401 56.287 0.086 0.000 0.927 11 K CB -0.271 32.274 32.500 0.076 0.000 0.713 11 K HN 0.426 nan 8.250 nan 0.000 0.443 12 D N 0.241 120.707 120.400 0.111 0.000 2.117 12 D HA -0.137 4.505 4.640 0.003 0.000 0.197 12 D C 2.085 178.482 176.300 0.162 0.000 0.987 12 D CA 1.705 55.782 54.000 0.127 0.000 0.829 12 D CB -0.353 40.522 40.800 0.124 0.000 0.961 12 D HN 0.395 nan 8.370 nan 0.000 0.460 13 S N 0.426 116.207 115.700 0.136 0.000 2.400 13 S HA -0.131 4.341 4.470 0.003 0.000 0.232 13 S C 2.217 177.030 174.600 0.355 0.000 1.025 13 S CA 0.663 58.972 58.200 0.182 0.000 0.993 13 S CB -0.588 62.696 63.200 0.140 0.000 0.808 13 S HN 0.268 nan 8.310 nan 0.000 0.478 14 I N 1.018 121.797 120.570 0.348 0.000 2.333 14 I HA 0.001 4.173 4.170 0.003 0.000 0.246 14 I C 2.375 178.749 176.117 0.429 0.000 1.106 14 I CA 0.892 62.468 61.300 0.459 0.000 1.411 14 I CB -0.331 37.866 38.000 0.327 0.000 1.082 14 I HN 0.241 nan 8.210 nan 0.000 0.420 15 I N 0.609 121.334 120.570 0.259 0.000 2.335 15 I HA -0.340 3.832 4.170 0.003 0.000 0.251 15 I C 2.531 178.789 176.117 0.235 0.000 1.129 15 I CA 1.422 62.808 61.300 0.143 0.000 1.402 15 I CB -0.337 37.681 38.000 0.030 0.000 1.069 15 I HN 0.220 nan 8.210 nan 0.000 0.424 16 F N 1.812 121.859 119.950 0.160 0.000 2.115 16 F HA -0.315 4.214 4.527 0.003 0.000 0.300 16 F C 1.947 177.770 175.800 0.038 0.000 1.092 16 F CA 1.651 59.705 58.000 0.091 0.000 1.245 16 F CB -0.691 38.224 39.000 -0.140 0.000 0.995 16 F HN -0.052 nan 8.300 nan 0.000 0.481 17 F N 1.030 120.927 119.950 -0.088 0.000 2.250 17 F HA -0.213 4.316 4.527 0.003 0.000 0.301 17 F C 2.239 177.979 175.800 -0.101 0.000 1.077 17 F CA 1.679 59.556 58.000 -0.204 0.000 1.348 17 F CB -1.016 37.968 39.000 -0.026 0.000 1.040 17 F HN -0.001 nan 8.300 nan 0.000 0.509 18 D N 0.095 120.538 120.400 0.070 0.000 2.182 18 D HA -0.162 4.479 4.640 0.003 0.000 0.201 18 D C 2.312 178.583 176.300 -0.049 0.000 0.986 18 D CA 1.294 55.272 54.000 -0.038 0.000 0.847 18 D CB -0.476 40.246 40.800 -0.129 0.000 0.942 18 D HN 0.255 nan 8.370 nan 0.000 0.467 19 A N 0.272 123.069 122.820 -0.039 0.000 2.067 19 A HA -0.135 4.187 4.320 0.003 0.000 0.219 19 A C 1.624 179.153 177.584 -0.091 0.000 1.158 19 A CA 1.206 53.081 52.037 -0.270 0.000 0.661 19 A CB -0.176 18.553 19.000 -0.452 0.000 0.801 19 A HN 0.116 nan 8.150 nan 0.000 0.452 20 N N -0.607 118.022 118.700 -0.119 0.000 2.205 20 N HA 0.126 4.868 4.740 0.003 0.000 0.201 20 N C -0.326 175.006 175.510 -0.296 0.000 1.128 20 N CA 0.049 53.095 53.050 -0.007 0.000 0.867 20 N CB 0.238 38.793 38.487 0.112 0.000 0.996 20 N HN 0.379 nan 8.380 nan 0.000 0.503 21 K N 0.458 120.610 120.400 -0.414 0.000 2.489 21 K HA 0.069 4.391 4.320 0.003 0.000 0.278 21 K C -0.388 175.797 176.600 -0.691 0.000 1.000 21 K CA 0.241 56.050 56.287 -0.797 0.000 1.012 21 K CB 0.650 32.576 32.500 -0.957 0.000 0.903 21 K HN 0.065 nan 8.250 nan 0.000 0.485 22 C N 2.170 121.115 119.300 -0.592 0.000 2.614 22 C HA 0.851 5.313 4.460 0.003 0.000 0.320 22 C C 0.144 175.029 174.990 -0.175 0.000 1.200 22 C CA 0.815 59.591 59.018 -0.403 0.000 1.700 22 C CB 0.284 27.766 27.740 -0.430 0.000 2.275 22 C HN 1.043 nan 8.230 nan 0.000 0.492 23 G N 5.480 114.224 108.800 -0.094 0.000 2.479 23 G HA2 -0.029 3.933 3.960 0.003 0.000 0.686 23 G HA3 -0.029 3.933 3.960 0.003 0.000 0.686 23 G C -2.359 172.499 174.900 -0.071 0.000 1.295 23 G CA -0.013 45.038 45.100 -0.082 0.000 0.922 23 G HN 0.464 nan 8.290 nan 0.000 0.582 24 P HA -0.055 nan 4.420 nan 0.000 0.222 24 P C 0.829 178.096 177.300 -0.055 0.000 1.147 24 P CA 1.310 64.371 63.100 -0.065 0.000 0.790 24 P CB 0.232 31.895 31.700 -0.062 0.000 0.780 25 Q N -1.196 118.587 119.800 -0.028 0.000 2.220 25 Q HA 0.287 4.629 4.340 0.003 0.000 0.205 25 Q C 1.919 177.913 176.000 -0.011 0.000 0.865 25 Q CA 0.027 55.831 55.803 0.001 0.000 0.960 25 Q CB -0.150 28.613 28.738 0.042 0.000 1.097 25 Q HN 0.170 nan 8.270 nan 0.000 0.493 26 A N 0.752 123.529 122.820 -0.072 0.000 1.948 26 A HA -0.108 4.214 4.320 0.003 0.000 0.220 26 A C 2.069 179.492 177.584 -0.269 0.000 1.177 26 A CA 1.875 53.769 52.037 -0.239 0.000 0.636 26 A CB -0.700 18.160 19.000 -0.234 0.000 0.815 26 A HN 0.420 nan 8.150 nan 0.000 0.449 27 G N -1.010 107.680 108.800 -0.185 0.000 2.813 27 G HA2 0.106 4.068 3.960 0.003 0.000 0.209 27 G HA3 0.106 4.068 3.960 0.003 0.000 0.209 27 G C 0.519 175.323 174.900 -0.159 0.000 1.150 27 G CA 0.321 45.314 45.100 -0.179 0.000 0.785 27 G HN 0.632 nan 8.290 nan 0.000 0.535 28 E N 1.421 121.538 120.200 -0.138 0.000 2.351 28 E HA 0.030 4.381 4.350 0.003 0.000 0.266 28 E C 0.072 176.593 176.600 -0.131 0.000 1.031 28 E CA -0.361 55.974 56.400 -0.108 0.000 0.911 28 E CB 0.035 29.696 29.700 -0.065 0.000 0.986 28 E HN 0.196 nan 8.360 nan 0.000 0.446 29 N N 2.843 121.473 118.700 -0.116 0.000 2.721 29 N HA -0.245 4.497 4.740 0.003 0.000 0.249 29 N C -1.140 174.268 175.510 -0.171 0.000 1.072 29 N CA 0.703 53.681 53.050 -0.121 0.000 0.710 29 N CB -1.229 37.202 38.487 -0.093 0.000 0.993 29 N HN 0.531 nan 8.380 nan 0.000 0.547 30 N N 0.733 119.311 118.700 -0.203 0.000 2.438 30 N HA 0.264 5.006 4.740 0.003 0.000 0.282 30 N C 1.365 176.689 175.510 -0.310 0.000 1.037 30 N CA -0.209 52.679 53.050 -0.270 0.000 0.942 30 N CB 1.644 39.966 38.487 -0.275 0.000 1.136 30 N HN -0.008 nan 8.380 nan 0.000 0.481 31 V N 1.265 120.907 119.914 -0.454 0.000 2.970 31 V HA 0.213 4.335 4.120 0.003 0.000 0.260 31 V C 0.254 176.008 176.094 -0.568 0.000 1.100 31 V CA 0.822 62.813 62.300 -0.515 0.000 1.122 31 V CB -0.896 30.550 31.823 -0.627 0.000 0.721 31 V HN 0.331 nan 8.190 nan 0.000 0.483 32 F N 2.001 121.722 119.950 -0.381 0.000 2.391 32 F HA 0.496 5.025 4.527 0.004 0.000 0.359 32 F C 1.197 176.638 175.800 -0.598 0.000 1.122 32 F CA -1.395 56.216 58.000 -0.650 0.000 1.120 32 F CB 0.624 38.810 39.000 -1.356 0.000 1.142 32 F HN -0.019 nan 8.300 nan 0.000 0.483 33 D N 2.527 122.833 120.400 -0.156 0.000 2.310 33 D HA -0.154 4.488 4.640 0.003 0.000 0.212 33 D C 1.790 178.046 176.300 -0.073 0.000 0.965 33 D CA 0.903 54.855 54.000 -0.080 0.000 0.879 33 D CB -0.015 40.806 40.800 0.034 0.000 0.921 33 D HN 0.692 nan 8.370 nan 0.000 0.510 34 W N 0.754 121.967 121.300 -0.144 0.000 3.345 34 W HA 0.250 4.912 4.660 0.003 0.000 0.282 34 W C 0.043 176.455 176.519 -0.179 0.000 1.302 34 W CA -0.550 56.621 57.345 -0.291 0.000 1.724 34 W CB -0.252 28.690 29.460 -0.863 0.000 1.104 34 W HN -0.286 nan 8.180 nan 0.000 0.694 35 R N 1.109 121.415 120.500 -0.324 0.000 2.514 35 R HA 0.655 4.997 4.340 0.003 0.000 0.301 35 R C 0.197 176.393 176.300 -0.174 0.000 0.962 35 R CA -0.259 55.684 56.100 -0.262 0.000 0.882 35 R CB 1.543 31.590 30.300 -0.421 0.000 1.143 35 R HN 0.119 nan 8.270 nan 0.000 0.452 36 G N -0.221 108.503 108.800 -0.126 0.000 2.921 36 G HA2 0.582 4.544 3.960 0.003 0.000 0.291 36 G HA3 0.582 4.544 3.960 0.003 0.000 0.291 36 G C -1.260 173.569 174.900 -0.119 0.000 1.370 36 G CA -0.452 44.580 45.100 -0.113 0.000 0.847 36 G HN 0.607 nan 8.290 nan 0.000 0.532 37 A N -1.235 121.521 122.820 -0.107 0.000 2.531 37 A HA 0.487 4.809 4.320 0.003 0.000 0.236 37 A C 0.707 178.210 177.584 -0.135 0.000 1.062 37 A CA 0.774 52.745 52.037 -0.109 0.000 0.760 37 A CB -1.101 17.845 19.000 -0.090 0.000 0.995 37 A HN 2.165 nan 8.150 nan 0.000 0.501 38 C N -0.538 118.674 119.300 -0.147 0.000 3.239 38 C HA 0.735 5.197 4.460 0.003 0.000 0.317 38 C C -0.063 174.812 174.990 -0.191 0.000 1.310 38 C CA -0.808 58.055 59.018 -0.259 0.000 1.371 38 C CB -0.040 27.516 27.740 -0.306 0.000 1.714 38 C HN 1.184 nan 8.230 nan 0.000 0.473 39 H N 0.671 119.682 119.070 -0.100 0.000 2.445 39 H HA -0.160 4.398 4.556 0.003 0.000 0.322 39 H C 1.395 176.665 175.328 -0.096 0.000 1.053 39 H CA 0.975 56.963 56.048 -0.100 0.000 1.109 39 H CB -1.469 28.238 29.762 -0.091 0.000 1.546 39 H HN 1.063 nan 8.280 nan 0.000 0.397 40 T N -3.940 110.589 114.554 -0.042 0.000 3.163 40 T HA -0.072 4.280 4.350 0.003 0.000 0.260 40 T C 1.587 176.260 174.700 -0.045 0.000 1.156 40 T CA 0.961 63.031 62.100 -0.050 0.000 1.072 40 T CB 0.084 68.912 68.868 -0.067 0.000 0.937 40 T HN 0.658 nan 8.240 nan 0.000 0.528 41 T N -1.947 112.585 114.554 -0.037 0.000 3.200 41 T HA 0.242 4.594 4.350 0.003 0.000 0.284 41 T C -0.314 174.355 174.700 -0.051 0.000 1.009 41 T CA -0.727 61.346 62.100 -0.046 0.000 0.907 41 T CB -0.133 68.707 68.868 -0.047 0.000 1.120 41 T HN 0.056 nan 8.240 nan 0.000 0.534 42 D N 2.117 122.492 120.400 -0.043 0.000 2.533 42 D HA 0.380 5.021 4.640 0.003 0.000 0.236 42 D C 1.594 177.842 176.300 -0.087 0.000 1.137 42 D CA 2.114 56.079 54.000 -0.060 0.000 0.867 42 D CB 0.418 41.187 40.800 -0.053 0.000 1.170 42 D HN 0.548 nan 8.370 nan 0.000 0.474 43 G N 1.683 110.412 108.800 -0.118 0.000 2.217 43 G HA2 -0.355 3.607 3.960 0.003 0.000 0.246 43 G HA3 -0.355 3.607 3.960 0.003 0.000 0.246 43 G C 1.504 176.309 174.900 -0.158 0.000 0.990 43 G CA 0.484 45.475 45.100 -0.181 0.000 0.627 43 G HN 0.462 nan 8.290 nan 0.000 0.522 44 S N 1.479 117.114 115.700 -0.109 0.000 2.419 44 S HA -0.110 4.362 4.470 0.003 0.000 0.235 44 S C 2.054 176.605 174.600 -0.082 0.000 1.019 44 S CA 1.807 59.954 58.200 -0.087 0.000 0.982 44 S CB -0.324 62.836 63.200 -0.066 0.000 0.789 44 S HN 0.874 nan 8.310 nan 0.000 0.490 45 D N 1.503 121.852 120.400 -0.085 0.000 2.264 45 D HA -0.091 4.551 4.640 0.003 0.000 0.208 45 D C 1.519 177.780 176.300 -0.066 0.000 0.966 45 D CA 1.257 55.215 54.000 -0.069 0.000 0.864 45 D CB -0.373 40.386 40.800 -0.068 0.000 0.933 45 D HN 0.523 nan 8.370 nan 0.000 0.499 46 V N -4.541 115.312 119.914 -0.101 0.000 3.477 46 V HA 0.571 4.693 4.120 0.003 0.000 0.297 46 V C 1.385 177.421 176.094 -0.097 0.000 1.433 46 V CA 0.141 62.389 62.300 -0.087 0.000 1.052 46 V CB -0.106 31.649 31.823 -0.114 0.000 0.895 46 V HN 0.285 nan 8.190 nan 0.000 0.438 47 G N 0.434 109.172 108.800 -0.103 0.000 2.160 47 G HA2 -0.165 3.797 3.960 0.003 0.000 0.244 47 G HA3 -0.165 3.797 3.960 0.003 0.000 0.244 47 G C -0.149 174.685 174.900 -0.109 0.000 1.022 47 G CA 0.263 45.313 45.100 -0.085 0.000 0.741 47 G HN 1.029 nan 8.290 nan 0.000 0.508 48 V N -0.000 119.807 119.914 -0.177 0.000 2.709 48 V HA 0.484 4.606 4.120 0.003 0.000 0.308 48 V C -0.351 175.637 176.094 -0.177 0.000 1.062 48 V CA -1.032 61.150 62.300 -0.196 0.000 0.901 48 V CB 2.046 33.660 31.823 -0.349 0.000 1.003 48 V HN 0.309 nan 8.190 nan 0.000 0.425 49 D N 4.163 124.495 120.400 -0.114 0.000 2.342 49 D HA 0.196 4.838 4.640 0.003 0.000 0.260 49 D C 0.241 176.496 176.300 -0.075 0.000 1.278 49 D CA 0.286 54.235 54.000 -0.084 0.000 0.910 49 D CB 0.751 41.518 40.800 -0.055 0.000 1.079 49 D HN 0.494 nan 8.370 nan 0.000 0.496 50 L N 3.616 124.796 121.223 -0.072 0.000 3.017 50 L HA 0.129 4.471 4.340 0.003 0.000 0.255 50 L C 0.919 177.836 176.870 0.079 0.000 1.247 50 L CA -0.372 54.475 54.840 0.012 0.000 1.038 50 L CB 0.138 42.164 42.059 -0.056 0.000 1.380 50 L HN 0.342 nan 8.230 nan 0.000 0.548 51 T N -2.161 112.390 114.554 -0.005 0.000 2.868 51 T HA 0.696 5.048 4.350 0.003 0.000 0.292 51 T C 0.620 175.234 174.700 -0.143 0.000 1.028 51 T CA 0.314 62.369 62.100 -0.075 0.000 1.059 51 T CB 2.117 70.936 68.868 -0.082 0.000 0.991 51 T HN 0.418 nan 8.240 nan 0.000 0.531 52 G N -0.270 108.352 108.800 -0.297 0.000 2.466 52 G HA2 0.447 4.409 3.960 0.003 0.000 0.316 52 G HA3 0.447 4.409 3.960 0.003 0.000 0.316 52 G C 0.239 174.661 174.900 -0.797 0.000 1.270 52 G CA 0.028 44.820 45.100 -0.513 0.000 0.982 52 G HN 2.590 nan 8.290 nan 0.000 0.506 53 G N -1.834 106.451 108.800 -0.859 0.000 2.645 53 G HA2 0.300 4.262 3.960 0.003 0.000 0.239 53 G HA3 0.300 4.262 3.960 0.003 0.000 0.239 53 G C -0.458 174.050 174.900 -0.652 0.000 1.331 53 G CA 0.709 45.306 45.100 -0.839 0.000 0.890 53 G HN 1.992 nan 8.290 nan 0.000 0.572 54 Y N -0.341 119.724 120.300 -0.391 0.000 2.512 54 Y HA 0.596 5.148 4.550 0.003 0.000 0.348 54 Y C 0.762 176.595 175.900 -0.111 0.000 0.990 54 Y CA -0.760 57.169 58.100 -0.285 0.000 1.033 54 Y CB 1.458 39.801 38.460 -0.194 0.000 1.259 54 Y HN 0.730 nan 8.280 nan 0.000 0.461 55 H N 0.730 119.879 119.070 0.131 0.000 2.815 55 H HA -0.031 4.527 4.556 0.004 0.000 0.350 55 H C 0.258 175.715 175.328 0.214 0.000 1.080 55 H CA 0.142 56.260 56.048 0.117 0.000 1.433 55 H CB 1.060 30.906 29.762 0.141 0.000 1.432 55 H HN 0.815 nan 8.280 nan 0.000 0.592 56 D N 2.247 122.857 120.400 0.350 0.000 2.078 56 D HA -0.132 4.510 4.640 0.003 0.000 0.193 56 D C 1.158 177.662 176.300 0.340 0.000 0.990 56 D CA 1.930 56.155 54.000 0.375 0.000 0.827 56 D CB 0.295 41.403 40.800 0.513 0.000 0.975 56 D HN 0.596 nan 8.370 nan 0.000 0.451 57 A N -1.448 121.544 122.820 0.286 0.000 2.364 57 A HA 0.577 4.899 4.320 0.003 0.000 0.193 57 A C 1.656 179.345 177.584 0.174 0.000 1.530 57 A CA 0.290 52.469 52.037 0.237 0.000 1.613 57 A CB -0.348 18.764 19.000 0.186 0.000 1.767 57 A HN 0.201 nan 8.150 nan 0.000 0.657 58 G N 0.338 109.184 108.800 0.076 0.000 2.986 58 G HA2 0.315 4.277 3.960 0.003 0.000 0.213 58 G HA3 0.315 4.277 3.960 0.003 0.000 0.213 58 G C 0.204 174.844 174.900 -0.432 0.000 1.156 58 G CA 1.041 46.047 45.100 -0.156 0.000 0.763 58 G HN 0.701 nan 8.290 nan 0.000 0.547 59 D N -1.337 118.909 120.400 -0.258 0.000 2.539 59 D HA 0.254 4.896 4.640 0.003 0.000 0.276 59 D C 0.188 176.296 176.300 -0.321 0.000 1.206 59 D CA -0.720 53.055 54.000 -0.374 0.000 1.081 59 D CB 0.296 41.070 40.800 -0.043 0.000 1.142 59 D HN 0.250 nan 8.370 nan 0.000 0.595 60 H N -1.930 117.023 119.070 -0.194 0.000 2.893 60 H HA 0.339 4.897 4.556 0.003 0.000 0.270 60 H C -0.149 175.008 175.328 -0.285 0.000 1.095 60 H CA -0.521 55.293 56.048 -0.390 0.000 1.186 60 H CB 0.997 30.430 29.762 -0.547 0.000 1.562 60 H HN -0.048 nan 8.280 nan 0.000 0.536 61 V N 1.944 121.773 119.914 -0.143 0.000 2.924 61 V HA 0.001 4.122 4.120 0.003 0.000 0.305 61 V C 0.387 176.320 176.094 -0.268 0.000 1.073 61 V CA 0.041 62.127 62.300 -0.357 0.000 1.098 61 V CB 1.200 32.571 31.823 -0.753 0.000 1.000 61 V HN 0.291 nan 8.190 nan 0.000 0.484 62 K N 4.025 124.258 120.400 -0.279 0.000 2.354 62 K HA 0.413 4.735 4.320 0.003 0.000 0.257 62 K C -1.298 175.283 176.600 -0.032 0.000 1.062 62 K CA -0.151 56.109 56.287 -0.044 0.000 0.971 62 K CB 0.647 33.154 32.500 0.011 0.000 1.305 62 K HN 0.395 nan 8.250 nan 0.000 0.449 63 F N 0.792 120.846 119.950 0.172 0.000 2.424 63 F HA 0.156 4.685 4.527 0.003 0.000 0.356 63 F C 1.700 177.601 175.800 0.168 0.000 1.110 63 F CA -0.147 57.939 58.000 0.143 0.000 1.161 63 F CB 1.187 40.157 39.000 -0.049 0.000 1.115 63 F HN 0.675 nan 8.300 nan 0.000 0.507 64 G N 3.201 112.286 108.800 0.475 0.000 2.476 64 G HA2 -0.284 3.678 3.960 0.003 0.000 0.218 64 G HA3 -0.284 3.678 3.960 0.003 0.000 0.218 64 G C 1.589 176.637 174.900 0.246 0.000 1.164 64 G CA 0.843 46.199 45.100 0.426 0.000 0.768 64 G HN 0.574 nan 8.290 nan 0.000 0.560 65 L N 2.226 123.515 121.223 0.109 0.000 1.994 65 L HA 0.037 4.379 4.340 0.003 0.000 0.208 65 L C 0.268 177.193 176.870 0.092 0.000 1.071 65 L CA 2.136 57.020 54.840 0.072 0.000 0.745 65 L CB -1.118 40.989 42.059 0.081 0.000 0.892 65 L HN 0.162 nan 8.230 nan 0.000 0.431 66 P HA -0.195 nan 4.420 nan 0.000 0.221 66 P C 1.407 178.860 177.300 0.255 0.000 1.150 66 P CA 1.211 64.294 63.100 -0.029 0.000 0.800 66 P CB 0.108 31.470 31.700 -0.564 0.000 0.787 67 Q N 0.698 120.681 119.800 0.305 0.000 2.046 67 Q HA -0.065 4.277 4.340 0.003 0.000 0.200 67 Q C 2.376 178.652 176.000 0.460 0.000 0.975 67 Q CA 2.333 58.450 55.803 0.524 0.000 0.836 67 Q CB -1.315 27.835 28.738 0.686 0.000 0.896 67 Q HN 0.184 nan 8.270 nan 0.000 0.428 68 G N -0.666 108.329 108.800 0.326 0.000 2.404 68 G HA2 -0.312 3.650 3.960 0.003 0.000 0.215 68 G HA3 -0.312 3.650 3.960 0.003 0.000 0.215 68 G C 1.276 176.227 174.900 0.084 0.000 1.174 68 G CA 0.818 45.966 45.100 0.081 0.000 0.780 68 G HN 0.526 nan 8.290 nan 0.000 0.537 69 Y N 2.226 122.572 120.300 0.077 0.000 2.128 69 Y HA -0.193 4.359 4.550 0.003 0.000 0.284 69 Y C 3.024 178.972 175.900 0.081 0.000 1.154 69 Y CA 2.054 60.214 58.100 0.100 0.000 1.149 69 Y CB -0.369 38.204 38.460 0.189 0.000 0.976 69 Y HN 0.216 nan 8.280 nan 0.000 0.505 70 S N 0.460 116.180 115.700 0.034 0.000 2.368 70 S HA -0.206 4.266 4.470 0.003 0.000 0.225 70 S C 2.260 176.600 174.600 -0.434 0.000 1.030 70 S CA 1.150 59.279 58.200 -0.118 0.000 0.999 70 S CB -0.856 62.447 63.200 0.172 0.000 0.844 70 S HN 0.671 nan 8.310 nan 0.000 0.459 71 A N 1.389 123.820 122.820 -0.648 0.000 1.930 71 A HA 0.170 4.492 4.320 0.003 0.000 0.217 71 A C 2.318 179.717 177.584 -0.309 0.000 1.175 71 A CA 1.599 53.201 52.037 -0.725 0.000 0.627 71 A CB -0.940 17.802 19.000 -0.431 0.000 0.815 71 A HN 0.506 nan 8.150 nan 0.000 0.443 72 A N 0.014 122.709 122.820 -0.208 0.000 1.898 72 A HA -0.009 4.312 4.320 0.003 0.000 0.216 72 A C 1.942 179.516 177.584 -0.017 0.000 1.181 72 A CA 1.550 53.527 52.037 -0.101 0.000 0.620 72 A CB -0.429 18.624 19.000 0.088 0.000 0.819 72 A HN 0.385 nan 8.150 nan 0.000 0.442 73 I N -0.027 120.479 120.570 -0.106 0.000 2.315 73 I HA -0.168 4.004 4.170 0.003 0.000 0.248 73 I C 2.396 178.583 176.117 0.118 0.000 1.117 73 I CA 0.995 62.329 61.300 0.057 0.000 1.404 73 I CB -1.421 36.465 38.000 -0.189 0.000 1.071 73 I HN 0.270 nan 8.210 nan 0.000 0.419 74 L N 0.444 121.649 121.223 -0.028 0.000 2.056 74 L HA -0.097 4.245 4.340 0.003 0.000 0.207 74 L C 2.648 179.509 176.870 -0.016 0.000 1.078 74 L CA 1.450 56.280 54.840 -0.017 0.000 0.749 74 L CB -1.022 40.938 42.059 -0.164 0.000 0.901 74 L HN 0.275 nan 8.230 nan 0.000 0.433 75 G N -0.955 107.805 108.800 -0.066 0.000 2.422 75 G HA2 -0.310 3.651 3.960 0.003 0.000 0.218 75 G HA3 -0.310 3.651 3.960 0.003 0.000 0.218 75 G C 1.253 176.146 174.900 -0.012 0.000 1.146 75 G CA 0.340 45.380 45.100 -0.101 0.000 0.769 75 G HN 0.409 nan 8.290 nan 0.000 0.547 76 W N 2.111 123.321 121.300 -0.150 0.000 2.363 76 W HA -0.036 4.625 4.660 0.003 0.000 0.296 76 W C 2.705 179.286 176.519 0.104 0.000 1.212 76 W CA 1.099 58.428 57.345 -0.027 0.000 1.260 76 W CB -0.594 28.981 29.460 0.192 0.000 1.131 76 W HN 0.219 nan 8.180 nan 0.000 0.530 77 S N 0.731 116.559 115.700 0.214 0.000 2.353 77 S HA -0.247 4.225 4.470 0.003 0.000 0.222 77 S C 1.758 176.492 174.600 0.224 0.000 1.035 77 S CA 1.641 59.985 58.200 0.240 0.000 1.025 77 S CB -1.072 62.351 63.200 0.372 0.000 0.902 77 S HN 0.265 nan 8.310 nan 0.000 0.440 78 L N 0.509 121.686 121.223 -0.076 0.000 2.093 78 L HA -0.021 4.320 4.340 0.003 0.000 0.208 78 L C 2.011 178.829 176.870 -0.086 0.000 1.085 78 L CA 1.638 56.244 54.840 -0.390 0.000 0.755 78 L CB -0.808 40.929 42.059 -0.535 0.000 0.904 78 L HN 0.345 nan 8.230 nan 0.000 0.435 79 Y N 0.252 120.486 120.300 -0.109 0.000 2.200 79 Y HA -0.170 4.382 4.550 0.003 0.000 0.290 79 Y C 2.368 178.229 175.900 -0.066 0.000 1.137 79 Y CA 2.009 60.074 58.100 -0.058 0.000 1.163 79 Y CB 0.080 38.531 38.460 -0.015 0.000 0.988 79 Y HN 0.279 nan 8.280 nan 0.000 0.518 80 E N -0.901 119.200 120.200 -0.165 0.000 2.170 80 E HA -0.042 4.310 4.350 0.003 0.000 0.191 80 E C 0.219 176.413 176.600 -0.677 0.000 0.981 80 E CA 0.756 56.828 56.400 -0.547 0.000 0.830 80 E CB -0.080 29.066 29.700 -0.923 0.000 0.775 80 E HN 0.448 nan 8.360 nan 0.000 0.470 81 F N 0.669 120.640 119.950 0.036 0.000 2.879 81 F HA 0.302 4.831 4.527 0.003 0.000 0.354 81 F C 1.513 177.437 175.800 0.206 0.000 1.291 81 F CA -0.793 57.243 58.000 0.061 0.000 1.238 81 F CB 0.231 39.264 39.000 0.055 0.000 1.005 81 F HN -0.183 nan 8.300 nan 0.000 0.508 82 K N 1.157 121.679 120.400 0.204 0.000 2.089 82 K HA -0.275 4.046 4.320 0.003 0.000 0.210 82 K C 1.937 178.675 176.600 0.230 0.000 1.048 82 K CA 2.208 58.607 56.287 0.187 0.000 0.926 82 K CB 0.021 32.525 32.500 0.006 0.000 0.714 82 K HN 0.453 nan 8.250 nan 0.000 0.448 83 E N -0.119 120.158 120.200 0.128 0.000 2.160 83 E HA -0.150 4.202 4.350 0.003 0.000 0.195 83 E C 1.724 178.369 176.600 0.076 0.000 0.991 83 E CA 1.410 57.855 56.400 0.075 0.000 0.810 83 E CB 0.070 29.779 29.700 0.015 0.000 0.742 83 E HN 0.296 nan 8.360 nan 0.000 0.466 84 S N -0.309 115.441 115.700 0.083 0.000 2.382 84 S HA -0.120 4.352 4.470 0.003 0.000 0.228 84 S C 1.426 175.968 174.600 -0.097 0.000 1.027 84 S CA 0.982 59.142 58.200 -0.066 0.000 0.991 84 S CB -0.237 62.843 63.200 -0.199 0.000 0.823 84 S HN 0.284 nan 8.310 nan 0.000 0.469 85 F N 1.861 121.832 119.950 0.036 0.000 2.187 85 F HA -0.000 4.529 4.527 0.003 0.000 0.295 85 F C 2.295 178.113 175.800 0.029 0.000 1.091 85 F CA 0.673 58.697 58.000 0.041 0.000 1.308 85 F CB -0.545 38.487 39.000 0.053 0.000 1.030 85 F HN 0.074 nan 8.300 nan 0.000 0.487 86 D N 0.437 120.963 120.400 0.210 0.000 2.084 86 D HA -0.168 4.473 4.640 0.003 0.000 0.194 86 D C 2.372 178.712 176.300 0.068 0.000 0.990 86 D CA 1.657 55.725 54.000 0.113 0.000 0.826 86 D CB -0.747 40.098 40.800 0.076 0.000 0.971 86 D HN 0.206 nan 8.370 nan 0.000 0.453 87 A N 0.292 123.139 122.820 0.046 0.000 2.019 87 A HA -0.127 4.195 4.320 0.003 0.000 0.219 87 A C 2.102 179.698 177.584 0.020 0.000 1.164 87 A CA 2.238 54.289 52.037 0.023 0.000 0.644 87 A CB -0.646 18.357 19.000 0.006 0.000 0.805 87 A HN 0.393 nan 8.150 nan 0.000 0.449 88 T N -4.592 109.974 114.554 0.020 0.000 3.086 88 T HA 0.416 4.768 4.350 0.003 0.000 0.250 88 T C 1.202 175.924 174.700 0.037 0.000 1.074 88 T CA 0.909 63.019 62.100 0.017 0.000 0.988 88 T CB -0.022 68.837 68.868 -0.014 0.000 0.988 88 T HN 1.653 nan 8.240 nan 0.000 0.530 89 G N 2.068 110.901 108.800 0.054 0.000 2.246 89 G HA2 -0.251 3.711 3.960 0.003 0.000 0.273 89 G HA3 -0.251 3.711 3.960 0.003 0.000 0.273 89 G C 0.547 175.497 174.900 0.082 0.000 1.055 89 G CA 0.207 45.343 45.100 0.060 0.000 0.851 89 G HN 0.543 nan 8.290 nan 0.000 0.500 90 N N -0.908 117.870 118.700 0.129 0.000 2.184 90 N HA 0.038 4.780 4.740 0.003 0.000 0.206 90 N C 1.998 177.660 175.510 0.253 0.000 1.151 90 N CA 0.816 53.975 53.050 0.182 0.000 0.878 90 N CB 0.186 38.789 38.487 0.194 0.000 1.014 90 N HN 0.348 nan 8.380 nan 0.000 0.512 91 T N 0.561 115.251 114.554 0.227 0.000 2.720 91 T HA -0.114 4.238 4.350 0.003 0.000 0.268 91 T C 1.918 176.673 174.700 0.093 0.000 1.037 91 T CA 1.660 63.855 62.100 0.159 0.000 1.144 91 T CB -0.299 68.636 68.868 0.112 0.000 0.864 91 T HN 0.217 nan 8.240 nan 0.000 0.444 92 T N 1.635 116.238 114.554 0.082 0.000 2.622 92 T HA -0.134 4.218 4.350 0.003 0.000 0.266 92 T C 2.063 176.800 174.700 0.063 0.000 1.047 92 T CA 1.616 63.753 62.100 0.061 0.000 1.159 92 T CB -0.274 68.619 68.868 0.042 0.000 0.863 92 T HN 0.246 nan 8.240 nan 0.000 0.422 93 K N 0.931 121.373 120.400 0.071 0.000 2.032 93 K HA -0.059 4.263 4.320 0.003 0.000 0.209 93 K C 2.231 178.882 176.600 0.085 0.000 1.048 93 K CA 1.416 57.743 56.287 0.067 0.000 0.927 93 K CB -0.596 31.948 32.500 0.074 0.000 0.712 93 K HN 0.184 nan 8.250 nan 0.000 0.441 94 M N 0.448 120.118 119.600 0.116 0.000 2.073 94 M HA -0.127 4.355 4.480 0.003 0.000 0.258 94 M C 1.684 177.997 176.300 0.022 0.000 1.070 94 M CA 1.703 57.054 55.300 0.085 0.000 1.103 94 M CB -0.456 32.170 32.600 0.044 0.000 1.321 94 M HN 0.264 nan 8.290 nan 0.000 0.405 95 L N -0.689 120.547 121.223 0.022 0.000 2.127 95 L HA -0.267 4.075 4.340 0.003 0.000 0.211 95 L C 2.479 179.362 176.870 0.023 0.000 1.089 95 L CA 1.428 56.288 54.840 0.034 0.000 0.757 95 L CB -0.743 41.392 42.059 0.126 0.000 0.899 95 L HN 0.478 nan 8.230 nan 0.000 0.434 96 Q N -0.880 118.944 119.800 0.040 0.000 2.083 96 Q HA -0.192 4.150 4.340 0.003 0.000 0.198 96 Q C 2.324 178.364 176.000 0.067 0.000 0.969 96 Q CA 1.023 56.846 55.803 0.034 0.000 0.838 96 Q CB 0.009 28.760 28.738 0.021 0.000 0.900 96 Q HN 0.474 nan 8.270 nan 0.000 0.436 97 Q N 0.545 120.393 119.800 0.080 0.000 2.084 97 Q HA -0.115 4.227 4.340 0.003 0.000 0.202 97 Q C 2.204 178.339 176.000 0.225 0.000 0.978 97 Q CA 1.117 57.001 55.803 0.136 0.000 0.844 97 Q CB -0.326 28.448 28.738 0.060 0.000 0.898 97 Q HN 0.409 nan 8.270 nan 0.000 0.426 98 L N 0.595 121.904 121.223 0.144 0.000 2.017 98 L HA -0.176 4.166 4.340 0.003 0.000 0.208 98 L C 2.612 179.586 176.870 0.173 0.000 1.073 98 L CA 1.317 56.260 54.840 0.172 0.000 0.745 98 L CB -0.389 41.682 42.059 0.019 0.000 0.894 98 L HN 0.179 nan 8.230 nan 0.000 0.432 99 K N -0.892 119.528 120.400 0.033 0.000 2.147 99 K HA -0.239 4.083 4.320 0.003 0.000 0.205 99 K C 2.193 178.815 176.600 0.037 0.000 1.049 99 K CA 1.272 57.534 56.287 -0.042 0.000 0.936 99 K CB -0.147 32.209 32.500 -0.240 0.000 0.722 99 K HN 0.138 nan 8.250 nan 0.000 0.446 100 Y N -0.127 120.151 120.300 -0.036 0.000 2.274 100 Y HA -0.201 4.351 4.550 0.003 0.000 0.290 100 Y C 1.522 177.354 175.900 -0.113 0.000 1.145 100 Y CA 1.448 59.464 58.100 -0.140 0.000 1.203 100 Y CB -0.023 38.276 38.460 -0.268 0.000 0.984 100 Y HN 0.015 nan 8.280 nan 0.000 0.533 101 F N -0.382 119.648 119.950 0.134 0.000 2.074 101 F HA -0.191 4.338 4.527 0.003 0.000 0.293 101 F C 2.796 178.300 175.800 -0.493 0.000 1.116 101 F CA 2.044 59.982 58.000 -0.103 0.000 1.212 101 F CB -1.224 37.794 39.000 0.030 0.000 0.998 101 F HN 0.059 nan 8.300 nan 0.000 0.471 102 T N -2.509 112.107 114.554 0.103 0.000 2.759 102 T HA -0.198 4.154 4.350 0.003 0.000 0.269 102 T C 1.613 176.393 174.700 0.134 0.000 1.042 102 T CA 1.642 63.861 62.100 0.198 0.000 1.140 102 T CB -0.628 68.405 68.868 0.275 0.000 0.864 102 T HN 0.082 nan 8.240 nan 0.000 0.455 103 D N 0.342 120.791 120.400 0.081 0.000 2.123 103 D HA -0.094 4.547 4.640 0.003 0.000 0.196 103 D C 1.659 177.972 176.300 0.022 0.000 0.992 103 D CA 1.181 55.215 54.000 0.058 0.000 0.833 103 D CB -0.543 40.202 40.800 -0.091 0.000 0.954 103 D HN 0.531 nan 8.370 nan 0.000 0.455 104 Y N 0.763 120.920 120.300 -0.237 0.000 2.200 104 Y HA -0.205 4.347 4.550 0.003 0.000 0.290 104 Y C 1.922 177.842 175.900 0.033 0.000 1.137 104 Y CA 1.172 59.149 58.100 -0.205 0.000 1.163 104 Y CB -0.617 37.641 38.460 -0.336 0.000 0.988 104 Y HN -0.168 nan 8.280 nan 0.000 0.518 105 F N -0.037 119.960 119.950 0.079 0.000 2.134 105 F HA -0.199 4.330 4.527 0.003 0.000 0.299 105 F C 2.336 178.235 175.800 0.165 0.000 1.097 105 F CA 1.130 59.201 58.000 0.119 0.000 1.264 105 F CB -1.328 37.768 39.000 0.160 0.000 1.001 105 F HN 0.061 nan 8.300 nan 0.000 0.479 106 L N -0.230 121.161 121.223 0.281 0.000 2.046 106 L HA -0.215 4.127 4.340 0.003 0.000 0.208 106 L C 2.310 179.292 176.870 0.186 0.000 1.077 106 L CA 1.440 56.408 54.840 0.213 0.000 0.747 106 L CB -0.680 41.454 42.059 0.125 0.000 0.896 106 L HN 0.088 nan 8.230 nan 0.000 0.432 107 K N -0.429 120.040 120.400 0.115 0.000 2.211 107 K HA -0.063 4.258 4.320 0.003 0.000 0.203 107 K C 1.946 178.582 176.600 0.059 0.000 1.050 107 K CA 1.147 57.474 56.287 0.067 0.000 0.945 107 K CB -0.045 32.478 32.500 0.039 0.000 0.732 107 K HN 0.131 nan 8.250 nan 0.000 0.451 108 S N 0.005 115.737 115.700 0.054 0.000 2.603 108 S HA -0.048 4.424 4.470 0.003 0.000 0.220 108 S C 0.158 174.941 174.600 0.305 0.000 0.967 108 S CA 0.237 58.446 58.200 0.013 0.000 0.920 108 S CB -0.129 62.849 63.200 -0.370 0.000 0.773 108 S HN 0.284 nan 8.310 nan 0.000 0.529 109 H N 2.137 121.359 119.070 0.253 0.000 2.328 109 H HA 0.302 4.860 4.556 0.003 0.000 0.230 109 H C -1.753 173.672 175.328 0.163 0.000 1.481 109 H CA -2.266 53.952 56.048 0.283 0.000 1.306 109 H CB 0.474 30.399 29.762 0.272 0.000 1.531 109 H HN 0.016 nan 8.280 nan 0.000 0.533 110 P HA -0.132 nan 4.420 nan 0.000 0.219 110 P C -0.539 176.695 177.300 -0.110 0.000 1.146 110 P CA 0.923 64.021 63.100 -0.003 0.000 0.808 110 P CB 0.705 32.446 31.700 0.069 0.000 0.779 111 N N -2.244 116.322 118.700 -0.222 0.000 2.647 111 N HA 0.151 4.893 4.740 0.003 0.000 0.266 111 N C 0.628 175.881 175.510 -0.428 0.000 1.373 111 N CA -0.395 52.514 53.050 -0.234 0.000 0.807 111 N CB 0.214 38.647 38.487 -0.091 0.000 1.513 111 N HN -0.283 nan 8.380 nan 0.000 0.505 112 S N -1.536 114.032 115.700 -0.220 0.000 2.440 112 S HA -0.176 4.296 4.470 0.003 0.000 0.238 112 S C 0.946 175.604 174.600 0.096 0.000 1.010 112 S CA 1.501 59.662 58.200 -0.065 0.000 0.972 112 S CB -1.160 62.047 63.200 0.011 0.000 0.774 112 S HN 0.899 nan 8.310 nan 0.000 0.501 113 T N -2.049 112.532 114.554 0.044 0.000 3.228 113 T HA 0.423 4.774 4.350 0.003 0.000 0.278 113 T C -0.047 174.708 174.700 0.092 0.000 1.014 113 T CA -0.487 61.663 62.100 0.082 0.000 0.904 113 T CB 0.329 69.215 68.868 0.031 0.000 1.110 113 T HN 0.190 nan 8.240 nan 0.000 0.541 114 T N 2.025 116.660 114.554 0.135 0.000 2.886 114 T HA 0.655 5.007 4.350 0.003 0.000 0.292 114 T C -2.033 172.873 174.700 0.344 0.000 1.012 114 T CA -0.549 61.623 62.100 0.119 0.000 0.982 114 T CB 1.808 70.688 68.868 0.019 0.000 1.018 114 T HN 0.260 nan 8.240 nan 0.000 0.451 115 F N 3.374 123.345 119.950 0.034 0.000 2.730 115 F HA 0.497 5.026 4.527 0.003 0.000 0.335 115 F C -1.785 174.045 175.800 0.050 0.000 1.212 115 F CA -1.303 56.773 58.000 0.126 0.000 1.016 115 F CB 0.803 39.877 39.000 0.124 0.000 1.290 115 F HN 0.530 nan 8.300 nan 0.000 0.495 116 Y N 5.772 125.806 120.300 -0.442 0.000 2.319 116 Y HA 0.233 4.785 4.550 0.003 0.000 0.328 116 Y C 0.377 175.875 175.900 -0.670 0.000 1.133 116 Y CA 0.224 58.066 58.100 -0.430 0.000 1.265 116 Y CB 0.571 38.855 38.460 -0.294 0.000 1.218 116 Y HN 0.603 nan 8.280 nan 0.000 0.508 117 Y N -0.863 119.316 120.300 -0.201 0.000 2.672 117 Y HA 0.420 4.972 4.550 0.003 0.000 0.252 117 Y C -0.387 175.595 175.900 0.136 0.000 1.132 117 Y CA -0.814 57.226 58.100 -0.100 0.000 1.228 117 Y CB 0.169 38.676 38.460 0.079 0.000 1.310 117 Y HN 0.525 nan 8.280 nan 0.000 0.549 118 Q N 1.563 121.398 119.800 0.058 0.000 2.263 118 Q HA 0.636 4.978 4.340 0.003 0.000 0.262 118 Q C -2.247 173.729 176.000 -0.040 0.000 0.984 118 Q CA -0.733 55.126 55.803 0.094 0.000 0.813 118 Q CB 2.763 31.628 28.738 0.212 0.000 1.299 118 Q HN 0.160 nan 8.270 nan 0.000 0.428 119 V N 3.443 123.320 119.914 -0.063 0.000 2.378 119 V HA 0.907 5.029 4.120 0.003 0.000 0.288 119 V C 0.262 176.227 176.094 -0.216 0.000 1.016 119 V CA 0.430 62.661 62.300 -0.116 0.000 0.840 119 V CB 1.039 32.821 31.823 -0.068 0.000 0.994 119 V HN 0.998 nan 8.190 nan 0.000 0.431 120 G N 3.753 112.421 108.800 -0.220 0.000 2.570 120 G HA2 0.045 4.007 3.960 0.003 0.000 0.686 120 G HA3 0.045 4.007 3.960 0.003 0.000 0.686 120 G C -1.107 173.647 174.900 -0.243 0.000 1.257 120 G CA -0.664 44.288 45.100 -0.247 0.000 0.846 120 G HN 0.697 nan 8.290 nan 0.000 0.627 121 E N 0.663 120.748 120.200 -0.192 0.000 2.182 121 E HA 0.523 4.875 4.350 0.003 0.000 0.258 121 E C 1.496 178.011 176.600 -0.142 0.000 0.879 121 E CA 0.171 56.500 56.400 -0.118 0.000 0.754 121 E CB 0.888 30.546 29.700 -0.071 0.000 1.162 121 E HN 1.004 nan 8.360 nan 0.000 0.419 122 G N 5.249 113.971 108.800 -0.129 0.000 2.513 122 G HA2 -0.334 3.628 3.960 0.003 0.000 0.219 122 G HA3 -0.334 3.628 3.960 0.003 0.000 0.219 122 G C 1.208 175.796 174.900 -0.519 0.000 1.160 122 G CA 0.679 45.464 45.100 -0.525 0.000 0.767 122 G HN 0.519 nan 8.290 nan 0.000 0.571 123 N N 1.256 119.997 118.700 0.069 0.000 2.043 123 N HA -0.136 4.606 4.740 0.003 0.000 0.193 123 N C 2.591 178.148 175.510 0.079 0.000 1.037 123 N CA 1.566 54.710 53.050 0.155 0.000 0.851 123 N CB -0.520 38.087 38.487 0.201 0.000 1.027 123 N HN 0.344 nan 8.380 nan 0.000 0.422 124 A N 1.017 123.863 122.820 0.043 0.000 1.898 124 A HA -0.170 4.152 4.320 0.003 0.000 0.216 124 A C 2.016 179.644 177.584 0.073 0.000 1.181 124 A CA 1.823 53.897 52.037 0.061 0.000 0.620 124 A CB -0.698 18.319 19.000 0.029 0.000 0.819 124 A HN 0.323 nan 8.150 nan 0.000 0.442 125 D N -0.904 119.486 120.400 -0.016 0.000 2.149 125 D HA -0.194 4.448 4.640 0.003 0.000 0.198 125 D C 1.602 178.027 176.300 0.209 0.000 0.990 125 D CA 1.557 55.571 54.000 0.023 0.000 0.839 125 D CB -0.362 40.376 40.800 -0.104 0.000 0.948 125 D HN 0.747 nan 8.370 nan 0.000 0.460 126 H N -1.532 117.589 119.070 0.085 0.000 2.546 126 H HA 0.014 4.571 4.556 0.003 0.000 0.277 126 H C 1.625 177.127 175.328 0.289 0.000 1.004 126 H CA 1.130 57.269 56.048 0.152 0.000 1.231 126 H CB 0.153 29.999 29.762 0.139 0.000 1.382 126 H HN 0.260 nan 8.280 nan 0.000 0.580 127 T N -2.044 112.746 114.554 0.394 0.000 3.148 127 T HA -0.108 4.244 4.350 0.003 0.000 0.253 127 T C 0.241 175.261 174.700 0.534 0.000 1.134 127 T CA -0.043 62.299 62.100 0.405 0.000 1.051 127 T CB -0.381 68.651 68.868 0.273 0.000 0.959 127 T HN 0.225 nan 8.240 nan 0.000 0.525 128 Y N 0.768 121.247 120.300 0.298 0.000 2.387 128 Y HA 0.512 5.064 4.550 0.003 0.000 0.336 128 Y C -1.260 174.659 175.900 0.032 0.000 1.067 128 Y CA -2.277 55.933 58.100 0.183 0.000 1.114 128 Y CB 1.150 39.659 38.460 0.082 0.000 1.208 128 Y HN 0.259 nan 8.280 nan 0.000 0.458 129 W N 7.713 128.332 121.300 -1.135 0.000 2.728 129 W HA 0.567 5.229 4.660 0.003 0.000 0.324 129 W C -1.215 174.641 176.519 -1.104 0.000 1.012 129 W CA -0.457 56.178 57.345 -1.184 0.000 1.279 129 W CB 1.405 29.834 29.460 -1.718 0.000 1.289 129 W HN 0.967 nan 8.180 nan 0.000 0.418 130 G N 1.836 109.965 108.800 -1.117 0.000 2.340 130 G HA2 0.493 4.455 3.960 0.003 0.000 0.299 130 G HA3 0.493 4.455 3.960 0.003 0.000 0.299 130 G C -1.557 173.233 174.900 -0.184 0.000 1.291 130 G CA -0.238 44.551 45.100 -0.518 0.000 0.841 130 G HN 0.611 nan 8.290 nan 0.000 0.500 131 A N 0.721 123.549 122.820 0.013 0.000 2.425 131 A HA 0.643 4.965 4.320 0.003 0.000 0.249 131 A C -0.562 177.074 177.584 0.086 0.000 1.084 131 A CA -0.456 51.616 52.037 0.058 0.000 0.781 131 A CB 0.484 19.512 19.000 0.047 0.000 1.019 131 A HN 0.421 nan 8.150 nan 0.000 0.490 132 P HA -0.137 nan 4.420 nan 0.000 0.220 132 P C 0.513 177.574 177.300 -0.398 0.000 1.148 132 P CA 1.188 64.015 63.100 -0.456 0.000 0.803 132 P CB 0.244 31.424 31.700 -0.868 0.000 0.782 133 E N 0.337 120.409 120.200 -0.213 0.000 2.338 133 E HA -0.124 4.228 4.350 0.003 0.000 0.197 133 E C 1.494 178.004 176.600 -0.151 0.000 1.007 133 E CA 0.921 57.208 56.400 -0.188 0.000 0.849 133 E CB -0.448 29.193 29.700 -0.098 0.000 0.774 133 E HN 0.504 nan 8.360 nan 0.000 0.506 134 E N -0.024 120.127 120.200 -0.082 0.000 2.498 134 E HA 0.025 4.377 4.350 0.003 0.000 0.203 134 E C 0.135 176.707 176.600 -0.046 0.000 1.013 134 E CA -0.149 56.237 56.400 -0.023 0.000 0.927 134 E CB 0.381 30.119 29.700 0.064 0.000 1.012 134 E HN 0.123 nan 8.360 nan 0.000 0.482 135 Q N 2.787 122.476 119.800 -0.185 0.000 2.534 135 Q HA 0.041 4.383 4.340 0.003 0.000 0.223 135 Q C -0.216 175.608 176.000 -0.293 0.000 1.239 135 Q CA -0.263 55.279 55.803 -0.434 0.000 0.936 135 Q CB 0.151 28.529 28.738 -0.601 0.000 1.457 135 Q HN 0.055 nan 8.270 nan 0.000 0.547 136 T N 0.054 114.490 114.554 -0.196 0.000 2.788 136 T HA 0.743 5.095 4.350 0.003 0.000 0.287 136 T C 0.517 175.153 174.700 -0.106 0.000 1.007 136 T CA 0.076 62.100 62.100 -0.126 0.000 1.005 136 T CB 1.465 70.287 68.868 -0.076 0.000 1.012 136 T HN 0.836 nan 8.240 nan 0.000 0.530 137 G N 0.291 109.048 108.800 -0.072 0.000 2.617 137 G HA2 0.181 4.142 3.960 0.003 0.000 0.686 137 G HA3 0.181 4.142 3.960 0.003 0.000 0.686 137 G C -0.934 173.937 174.900 -0.049 0.000 1.214 137 G CA -0.646 44.420 45.100 -0.057 0.000 0.796 137 G HN 0.969 nan 8.290 nan 0.000 0.654 138 Q N 0.575 120.348 119.800 -0.046 0.000 2.296 138 Q HA 0.615 4.957 4.340 0.003 0.000 0.262 138 Q C 0.667 176.633 176.000 -0.058 0.000 0.981 138 Q CA 0.115 55.890 55.803 -0.048 0.000 0.905 138 Q CB 0.501 29.210 28.738 -0.048 0.000 1.186 138 Q HN 0.587 nan 8.270 nan 0.000 0.399 139 R N 4.964 125.425 120.500 -0.064 0.000 2.410 139 R HA 0.433 4.775 4.340 0.003 0.000 0.288 139 R C -2.075 174.165 176.300 -0.100 0.000 1.051 139 R CA -1.591 54.454 56.100 -0.092 0.000 1.021 139 R CB 0.750 30.979 30.300 -0.118 0.000 1.032 139 R HN 0.596 nan 8.270 nan 0.000 0.481 140 P HA 0.108 nan 4.420 nan 0.000 0.285 140 P C -1.054 176.164 177.300 -0.137 0.000 1.259 140 P CA -0.403 62.627 63.100 -0.117 0.000 0.794 140 P CB 1.521 33.148 31.700 -0.122 0.000 0.940 141 S N 3.209 118.840 115.700 -0.115 0.000 3.869 141 S HA 0.052 4.524 4.470 0.003 0.000 0.241 141 S C 1.445 175.972 174.600 -0.123 0.000 1.363 141 S CA -0.372 57.772 58.200 -0.093 0.000 0.894 141 S CB -0.703 62.455 63.200 -0.070 0.000 1.519 141 S HN 0.371 nan 8.310 nan 0.000 0.470 142 L N 2.343 123.417 121.223 -0.247 0.000 2.042 142 L HA -0.007 4.335 4.340 0.003 0.000 0.210 142 L C -0.349 176.148 176.870 -0.622 0.000 1.076 142 L CA 1.914 56.465 54.840 -0.481 0.000 0.749 142 L CB -0.146 41.506 42.059 -0.678 0.000 0.893 142 L HN 0.479 nan 8.230 nan 0.000 0.432 143 Y N -1.187 118.975 120.300 -0.230 0.000 2.499 143 Y HA 0.577 5.129 4.550 0.003 0.000 0.347 143 Y C -0.063 175.397 175.900 -0.733 0.000 0.987 143 Y CA -1.480 56.339 58.100 -0.468 0.000 1.044 143 Y CB 1.303 39.394 38.460 -0.616 0.000 1.245 143 Y HN -0.158 nan 8.280 nan 0.000 0.461 144 K N 1.460 121.608 120.400 -0.418 0.000 2.523 144 K HA 0.887 5.209 4.320 0.003 0.000 0.257 144 K C -1.786 174.763 176.600 -0.086 0.000 0.932 144 K CA -0.722 55.306 56.287 -0.433 0.000 0.812 144 K CB 1.812 33.953 32.500 -0.597 0.000 1.326 144 K HN 0.797 nan 8.250 nan 0.000 0.433 145 A N 2.903 125.802 122.820 0.133 0.000 2.305 145 A HA 0.613 4.935 4.320 0.003 0.000 0.322 145 A C -1.120 176.504 177.584 0.066 0.000 1.187 145 A CA -0.272 51.895 52.037 0.215 0.000 0.825 145 A CB 0.587 19.789 19.000 0.336 0.000 1.164 145 A HN 0.899 nan 8.150 nan 0.000 0.498 146 D N 1.008 121.425 120.400 0.028 0.000 2.692 146 D HA 0.463 5.105 4.640 0.003 0.000 0.303 146 D C -2.737 173.559 176.300 -0.007 0.000 1.278 146 D CA -1.220 52.781 54.000 0.002 0.000 0.852 146 D CB 0.311 41.092 40.800 -0.030 0.000 1.375 146 D HN 0.056 nan 8.370 nan 0.000 0.453 147 P HA -0.133 nan 4.420 nan 0.000 0.218 147 P C 0.871 178.156 177.300 -0.024 0.000 1.146 147 P CA 2.057 65.145 63.100 -0.020 0.000 0.820 147 P CB 0.069 31.760 31.700 -0.015 0.000 0.778 148 S N -4.027 111.663 115.700 -0.017 0.000 2.539 148 S HA 0.215 4.687 4.470 0.003 0.000 0.221 148 S C 0.573 175.166 174.600 -0.011 0.000 0.987 148 S CA -0.257 57.934 58.200 -0.015 0.000 0.929 148 S CB -0.135 63.060 63.200 -0.008 0.000 0.832 148 S HN -0.152 nan 8.310 nan 0.000 0.492 149 S N 4.287 119.983 115.700 -0.007 0.000 2.745 149 S HA 0.491 4.963 4.470 0.003 0.000 0.283 149 S C -2.842 171.760 174.600 0.002 0.000 1.170 149 S CA -1.029 57.176 58.200 0.009 0.000 1.119 149 S CB 1.752 64.973 63.200 0.036 0.000 1.035 149 S HN 0.354 nan 8.310 nan 0.000 0.483 150 P HA 0.442 nan 4.420 nan 0.000 0.274 150 P C -0.644 176.599 177.300 -0.095 0.000 1.231 150 P CA -0.450 62.586 63.100 -0.107 0.000 0.790 150 P CB 1.010 32.606 31.700 -0.174 0.000 0.951 151 A N 1.298 124.018 122.820 -0.166 0.000 3.224 151 A HA 0.223 4.545 4.320 0.003 0.000 0.198 151 A C 1.423 178.859 177.584 -0.248 0.000 1.080 151 A CA -0.195 51.715 52.037 -0.212 0.000 1.184 151 A CB -0.895 17.953 19.000 -0.252 0.000 1.277 151 A HN 0.307 nan 8.150 nan 0.000 0.680 152 S N 1.221 116.728 115.700 -0.322 0.000 2.374 152 S HA -0.231 4.241 4.470 0.003 0.000 0.227 152 S C 1.859 176.359 174.600 -0.167 0.000 1.037 152 S CA 2.111 60.110 58.200 -0.335 0.000 1.024 152 S CB -0.253 62.566 63.200 -0.636 0.000 0.861 152 S HN 0.898 nan 8.310 nan 0.000 0.456 153 D N 1.718 122.072 120.400 -0.076 0.000 2.097 153 D HA -0.076 4.566 4.640 0.003 0.000 0.197 153 D C 1.839 178.113 176.300 -0.044 0.000 0.984 153 D CA 0.892 54.894 54.000 0.003 0.000 0.826 153 D CB -0.832 40.010 40.800 0.070 0.000 0.973 153 D HN 0.436 nan 8.370 nan 0.000 0.460 154 I N 0.365 120.864 120.570 -0.117 0.000 2.179 154 I HA -0.231 3.941 4.170 0.003 0.000 0.242 154 I C 2.699 178.708 176.117 -0.179 0.000 1.088 154 I CA 0.798 62.013 61.300 -0.141 0.000 1.357 154 I CB -0.287 37.514 38.000 -0.331 0.000 1.051 154 I HN -0.046 nan 8.210 nan 0.000 0.409 155 L N -0.013 121.072 121.223 -0.230 0.000 2.042 155 L HA -0.220 4.122 4.340 0.003 0.000 0.210 155 L C 2.685 179.393 176.870 -0.269 0.000 1.076 155 L CA 1.308 55.952 54.840 -0.328 0.000 0.749 155 L CB -0.540 41.356 42.059 -0.272 0.000 0.893 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 S N -0.868 114.749 115.700 -0.139 0.000 2.368 156 S HA -0.130 4.342 4.470 0.003 0.000 0.224 156 S C 1.880 176.480 174.600 -0.001 0.000 1.029 156 S CA 0.896 59.081 58.200 -0.026 0.000 0.988 156 S CB -0.124 63.111 63.200 0.057 0.000 0.838 156 S HN 0.373 nan 8.310 nan 0.000 0.462 157 E N 1.148 121.354 120.200 0.009 0.000 2.106 157 E HA -0.067 4.284 4.350 0.003 0.000 0.192 157 E C 2.236 178.753 176.600 -0.137 0.000 0.984 157 E CA 1.130 57.566 56.400 0.060 0.000 0.806 157 E CB -0.817 28.944 29.700 0.102 0.000 0.750 157 E HN 0.445 nan 8.360 nan 0.000 0.458 158 T N 0.657 115.016 114.554 -0.326 0.000 2.777 158 T HA -0.134 4.218 4.350 0.003 0.000 0.266 158 T C 2.015 176.398 174.700 -0.528 0.000 1.040 158 T CA 1.519 63.220 62.100 -0.666 0.000 1.141 158 T CB -0.242 68.088 68.868 -0.897 0.000 0.868 158 T HN 0.119 nan 8.240 nan 0.000 0.444 159 S N 1.112 116.581 115.700 -0.386 0.000 2.359 159 S HA -0.112 4.360 4.470 0.003 0.000 0.224 159 S C 2.430 176.865 174.600 -0.274 0.000 1.035 159 S CA 1.421 59.442 58.200 -0.299 0.000 1.018 159 S CB -0.610 62.481 63.200 -0.181 0.000 0.876 159 S HN 0.517 nan 8.310 nan 0.000 0.448 160 A N 1.471 124.149 122.820 -0.237 0.000 1.908 160 A HA 0.108 4.429 4.320 0.003 0.000 0.218 160 A C 2.494 179.831 177.584 -0.411 0.000 1.181 160 A CA 2.070 53.903 52.037 -0.340 0.000 0.627 160 A CB -1.472 17.368 19.000 -0.266 0.000 0.818 160 A HN 0.823 nan 8.150 nan 0.000 0.445 161 A N -0.509 122.137 122.820 -0.289 0.000 1.933 161 A HA -0.040 4.282 4.320 0.003 0.000 0.218 161 A C 2.163 179.638 177.584 -0.181 0.000 1.175 161 A CA 1.548 53.445 52.037 -0.234 0.000 0.628 161 A CB -0.540 18.363 19.000 -0.161 0.000 0.814 161 A HN 0.485 nan 8.150 nan 0.000 0.444 162 L N -1.080 120.032 121.223 -0.187 0.000 2.109 162 L HA -0.103 4.239 4.340 0.003 0.000 0.207 162 L C 2.721 179.510 176.870 -0.135 0.000 1.086 162 L CA 1.532 56.302 54.840 -0.117 0.000 0.760 162 L CB -0.635 41.338 42.059 -0.143 0.000 0.910 162 L HN 0.327 nan 8.230 nan 0.000 0.437 163 T N 0.152 114.575 114.554 -0.218 0.000 2.737 163 T HA -0.120 4.232 4.350 0.003 0.000 0.265 163 T C 1.968 176.549 174.700 -0.199 0.000 1.038 163 T CA 1.061 63.046 62.100 -0.191 0.000 1.144 163 T CB -0.202 68.515 68.868 -0.252 0.000 0.866 163 T HN 0.156 nan 8.240 nan 0.000 0.434 164 L N 0.263 121.230 121.223 -0.427 0.000 2.127 164 L HA -0.102 4.240 4.340 0.003 0.000 0.211 164 L C 2.559 179.295 176.870 -0.224 0.000 1.089 164 L CA 0.959 55.488 54.840 -0.518 0.000 0.757 164 L CB -0.403 41.220 42.059 -0.727 0.000 0.899 164 L HN 0.264 nan 8.230 nan 0.000 0.434 165 M N -1.091 118.436 119.600 -0.123 0.000 2.175 165 M HA -0.238 4.244 4.480 0.003 0.000 0.264 165 M C 2.137 178.479 176.300 0.069 0.000 1.063 165 M CA 1.708 56.997 55.300 -0.018 0.000 1.119 165 M CB -0.606 32.000 32.600 0.011 0.000 1.377 165 M HN 0.248 nan 8.290 nan 0.000 0.415 166 Y N 0.245 120.519 120.300 -0.044 0.000 2.128 166 Y HA -0.204 4.348 4.550 0.003 0.000 0.284 166 Y C 1.655 177.570 175.900 0.025 0.000 1.154 166 Y CA 2.079 60.178 58.100 -0.001 0.000 1.149 166 Y CB -0.580 37.842 38.460 -0.063 0.000 0.976 166 Y HN 0.268 nan 8.280 nan 0.000 0.505 167 L N 0.366 121.495 121.223 -0.157 0.000 2.083 167 L HA -0.220 4.122 4.340 0.003 0.000 0.209 167 L C 1.835 178.665 176.870 -0.067 0.000 1.083 167 L CA 1.395 56.129 54.840 -0.177 0.000 0.752 167 L CB -0.555 41.469 42.059 -0.057 0.000 0.899 167 L HN 0.289 nan 8.230 nan 0.000 0.433 168 N N -1.622 117.074 118.700 -0.006 0.000 2.424 168 N HA -0.099 4.643 4.740 0.003 0.000 0.178 168 N C 1.242 176.818 175.510 0.111 0.000 1.060 168 N CA 0.767 53.845 53.050 0.047 0.000 0.901 168 N CB 0.277 38.784 38.487 0.032 0.000 0.979 168 N HN 0.294 nan 8.380 nan 0.000 0.451 169 Y N 1.639 121.890 120.300 -0.082 0.000 2.430 169 Y HA 0.153 4.705 4.550 0.003 0.000 0.248 169 Y C 1.838 177.699 175.900 -0.065 0.000 1.108 169 Y CA 0.025 58.102 58.100 -0.037 0.000 1.264 169 Y CB 0.369 38.868 38.460 0.066 0.000 1.172 169 Y HN -0.029 nan 8.280 nan 0.000 0.520 170 K N -0.027 120.307 120.400 -0.110 0.000 2.360 170 K HA -0.165 4.157 4.320 0.003 0.000 0.201 170 K C 0.858 177.369 176.600 -0.148 0.000 1.046 170 K CA 1.703 57.885 56.287 -0.176 0.000 0.940 170 K CB -0.422 31.825 32.500 -0.421 0.000 0.748 170 K HN 0.324 nan 8.250 nan 0.000 0.465 171 N N 0.813 119.417 118.700 -0.160 0.000 2.336 171 N HA 0.009 4.751 4.740 0.003 0.000 0.189 171 N C 1.230 176.631 175.510 -0.182 0.000 1.113 171 N CA 0.261 53.228 53.050 -0.138 0.000 0.858 171 N CB 0.094 38.515 38.487 -0.110 0.000 0.970 171 N HN 0.368 nan 8.380 nan 0.000 0.471 172 I N -0.703 119.687 120.570 -0.301 0.000 3.570 172 I HA 0.119 4.291 4.170 0.003 0.000 0.270 172 I C -0.320 175.574 176.117 -0.371 0.000 1.162 172 I CA 0.253 61.305 61.300 -0.413 0.000 1.413 172 I CB 0.413 37.963 38.000 -0.750 0.000 1.437 172 I HN -0.089 nan 8.210 nan 0.000 0.457 173 D N 0.374 120.526 120.400 -0.413 0.000 2.364 173 D HA 0.129 4.771 4.640 0.003 0.000 0.251 173 D C 0.891 177.226 176.300 0.057 0.000 1.282 173 D CA 0.072 54.002 54.000 -0.115 0.000 0.927 173 D CB 1.051 41.853 40.800 0.004 0.000 1.267 173 D HN 0.118 nan 8.370 nan 0.000 0.531 174 S N 1.494 117.212 115.700 0.030 0.000 2.399 174 S HA -0.161 4.311 4.470 0.003 0.000 0.231 174 S C 1.993 176.677 174.600 0.140 0.000 1.022 174 S CA 0.995 59.242 58.200 0.077 0.000 0.983 174 S CB -0.029 63.197 63.200 0.043 0.000 0.803 174 S HN 0.358 nan 8.310 nan 0.000 0.480 175 A N 0.939 123.839 122.820 0.134 0.000 1.855 175 A HA 0.011 4.333 4.320 0.003 0.000 0.215 175 A C 2.077 179.766 177.584 0.175 0.000 1.191 175 A CA 1.424 53.541 52.037 0.134 0.000 0.613 175 A CB -1.331 17.738 19.000 0.115 0.000 0.829 175 A HN 0.621 nan 8.150 nan 0.000 0.442 176 Y N 0.715 121.097 120.300 0.137 0.000 2.181 176 Y HA -0.104 4.448 4.550 0.003 0.000 0.288 176 Y C 2.652 178.666 175.900 0.190 0.000 1.146 176 Y CA 1.230 59.428 58.100 0.164 0.000 1.164 176 Y CB -0.475 38.127 38.460 0.237 0.000 0.982 176 Y HN 0.315 nan 8.280 nan 0.000 0.515 177 A N -0.908 122.115 122.820 0.338 0.000 1.908 177 A HA -0.223 4.099 4.320 0.003 0.000 0.218 177 A C 2.238 179.987 177.584 0.276 0.000 1.181 177 A CA 2.381 54.605 52.037 0.311 0.000 0.627 177 A CB -1.324 17.848 19.000 0.287 0.000 0.818 177 A HN 0.489 nan 8.150 nan 0.000 0.445 178 T N -0.344 114.333 114.554 0.205 0.000 2.951 178 T HA -0.060 4.292 4.350 0.003 0.000 0.268 178 T C 1.834 176.511 174.700 -0.039 0.000 1.073 178 T CA 1.423 63.569 62.100 0.076 0.000 1.134 178 T CB -0.130 68.779 68.868 0.069 0.000 0.884 178 T HN 0.533 nan 8.240 nan 0.000 0.479 179 K N 0.405 120.758 120.400 -0.078 0.000 2.097 179 K HA -0.043 4.279 4.320 0.003 0.000 0.205 179 K C 2.529 179.028 176.600 -0.169 0.000 1.050 179 K CA 1.034 57.242 56.287 -0.132 0.000 0.938 179 K CB -0.325 32.058 32.500 -0.195 0.000 0.718 179 K HN 0.339 nan 8.250 nan 0.000 0.442 180 C N 0.678 119.840 119.300 -0.229 0.000 2.453 180 C HA -0.076 4.386 4.460 0.003 0.000 0.277 180 C C 2.550 177.462 174.990 -0.129 0.000 1.262 180 C CA 0.210 59.123 59.018 -0.175 0.000 1.718 180 C CB -0.661 26.995 27.740 -0.140 0.000 2.031 180 C HN 0.435 nan 8.230 nan 0.000 0.480 181 L N 1.887 123.028 121.223 -0.137 0.000 2.046 181 L HA -0.095 4.247 4.340 0.003 0.000 0.208 181 L C 2.096 178.851 176.870 -0.192 0.000 1.077 181 L CA 1.910 56.602 54.840 -0.246 0.000 0.747 181 L CB -0.909 40.831 42.059 -0.533 0.000 0.896 181 L HN 0.303 nan 8.230 nan 0.000 0.432 182 N N 0.105 118.724 118.700 -0.136 0.000 2.120 182 N HA -0.146 4.596 4.740 0.003 0.000 0.188 182 N C 1.831 177.313 175.510 -0.047 0.000 1.024 182 N CA 1.629 54.634 53.050 -0.075 0.000 0.852 182 N CB -0.508 37.955 38.487 -0.039 0.000 1.003 182 N HN 0.519 nan 8.380 nan 0.000 0.424 183 A N 0.871 123.659 122.820 -0.055 0.000 1.898 183 A HA 0.063 4.384 4.320 0.003 0.000 0.216 183 A C 2.358 179.827 177.584 -0.192 0.000 1.181 183 A CA 1.832 53.826 52.037 -0.072 0.000 0.620 183 A CB -0.815 18.153 19.000 -0.054 0.000 0.819 183 A HN 0.311 nan 8.150 nan 0.000 0.442 184 A N -0.028 122.682 122.820 -0.184 0.000 1.908 184 A HA -0.189 4.133 4.320 0.003 0.000 0.218 184 A C 2.108 179.603 177.584 -0.148 0.000 1.181 184 A CA 1.901 53.811 52.037 -0.212 0.000 0.627 184 A CB -0.443 18.422 19.000 -0.225 0.000 0.818 184 A HN 0.556 nan 8.150 nan 0.000 0.445 185 K N -0.321 120.016 120.400 -0.105 0.000 2.057 185 K HA -0.159 4.163 4.320 0.003 0.000 0.207 185 K C 1.991 178.632 176.600 0.070 0.000 1.049 185 K CA 1.680 57.969 56.287 0.003 0.000 0.931 185 K CB -0.199 32.309 32.500 0.014 0.000 0.714 185 K HN 0.645 nan 8.250 nan 0.000 0.440 186 E N 0.835 121.043 120.200 0.013 0.000 2.072 186 E HA -0.139 4.213 4.350 0.003 0.000 0.191 186 E C 2.092 178.662 176.600 -0.050 0.000 0.985 186 E CA 0.833 57.253 56.400 0.035 0.000 0.801 186 E CB -0.077 29.712 29.700 0.148 0.000 0.750 186 E HN 0.226 nan 8.360 nan 0.000 0.452 187 L N 0.184 121.282 121.223 -0.208 0.000 2.083 187 L HA -0.193 4.149 4.340 0.003 0.000 0.209 187 L C 2.575 179.350 176.870 -0.157 0.000 1.083 187 L CA 1.103 55.762 54.840 -0.302 0.000 0.752 187 L CB -0.470 41.274 42.059 -0.525 0.000 0.899 187 L HN 0.200 nan 8.230 nan 0.000 0.433 188 Y N 0.921 121.112 120.300 -0.181 0.000 2.145 188 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 188 Y C 2.510 178.376 175.900 -0.057 0.000 1.145 188 Y CA 1.241 59.276 58.100 -0.108 0.000 1.148 188 Y CB -0.327 38.102 38.460 -0.052 0.000 0.981 188 Y HN 0.084 nan 8.280 nan 0.000 0.507 189 A N 0.579 123.385 122.820 -0.023 0.000 1.883 189 A HA -0.252 4.070 4.320 0.003 0.000 0.217 189 A C 2.338 179.828 177.584 -0.156 0.000 1.186 189 A CA 2.253 54.238 52.037 -0.087 0.000 0.624 189 A CB -0.881 18.139 19.000 0.034 0.000 0.822 189 A HN 0.612 nan 8.150 nan 0.000 0.444 190 M N -0.718 118.810 119.600 -0.121 0.000 2.080 190 M HA -0.125 4.357 4.480 0.003 0.000 0.260 190 M C 2.326 178.508 176.300 -0.197 0.000 1.068 190 M CA 1.539 56.768 55.300 -0.118 0.000 1.109 190 M CB -0.649 31.905 32.600 -0.075 0.000 1.342 190 M HN 0.520 nan 8.290 nan 0.000 0.405 191 G N 1.324 109.966 108.800 -0.265 0.000 2.422 191 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 191 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 191 G C 1.480 176.123 174.900 -0.429 0.000 1.146 191 G CA 1.285 46.181 45.100 -0.339 0.000 0.769 191 G HN 0.609 nan 8.290 nan 0.000 0.547 192 K N 0.047 120.158 120.400 -0.483 0.000 2.400 192 K HA 0.541 4.863 4.320 0.003 0.000 0.194 192 K C 2.391 178.846 176.600 -0.242 0.000 1.033 192 K CA 0.862 56.877 56.287 -0.453 0.000 1.021 192 K CB 0.042 32.269 32.500 -0.455 0.000 0.808 192 K HN 0.153 nan 8.250 nan 0.000 0.505 193 A N 2.029 124.728 122.820 -0.203 0.000 1.854 193 A HA -0.083 4.239 4.320 0.003 0.000 0.214 193 A C 1.006 178.515 177.584 -0.124 0.000 1.192 193 A CA 1.106 53.069 52.037 -0.122 0.000 0.611 193 A CB -0.301 18.641 19.000 -0.096 0.000 0.832 193 A HN 0.383 nan 8.150 nan 0.000 0.442 194 N N 1.050 119.651 118.700 -0.165 0.000 2.569 194 N HA 0.203 4.945 4.740 0.003 0.000 0.254 194 N C -1.446 173.896 175.510 -0.281 0.000 1.004 194 N CA -0.182 52.768 53.050 -0.166 0.000 0.904 194 N CB 0.803 39.215 38.487 -0.124 0.000 1.165 194 N HN 0.427 nan 8.380 nan 0.000 0.513 195 Q N 1.573 121.179 119.800 -0.323 0.000 2.294 195 Q HA 0.611 4.953 4.340 0.003 0.000 0.257 195 Q C 0.044 175.615 176.000 -0.715 0.000 0.955 195 Q CA -0.719 54.698 55.803 -0.644 0.000 0.936 195 Q CB 1.458 29.928 28.738 -0.447 0.000 1.188 195 Q HN 0.693 nan 8.270 nan 0.000 0.420 196 G N 0.229 108.388 108.800 -1.069 0.000 2.404 196 G HA2 0.295 4.257 3.960 0.003 0.000 0.298 196 G HA3 0.295 4.257 3.960 0.003 0.000 0.298 196 G C -0.802 173.871 174.900 -0.379 0.000 1.577 196 G CA -0.772 44.005 45.100 -0.538 0.000 0.847 196 G HN 0.510 nan 8.290 nan 0.000 0.598 197 V N 0.347 120.243 119.914 -0.029 0.000 2.811 197 V HA 0.797 4.919 4.120 0.003 0.000 0.302 197 V C 1.159 177.221 176.094 -0.054 0.000 1.063 197 V CA 0.411 62.723 62.300 0.021 0.000 1.088 197 V CB 0.926 32.822 31.823 0.122 0.000 0.982 197 V HN 1.574 nan 8.190 nan 0.000 0.485 198 G N 2.717 111.460 108.800 -0.094 0.000 2.621 198 G HA2 0.355 4.317 3.960 0.003 0.000 0.271 198 G HA3 0.355 4.317 3.960 0.003 0.000 0.271 198 G C -0.390 174.476 174.900 -0.058 0.000 1.236 198 G CA -0.882 44.137 45.100 -0.134 0.000 0.958 198 G HN 0.919 nan 8.290 nan 0.000 0.512 199 N N -1.257 117.413 118.700 -0.050 0.000 2.473 199 N HA 0.530 5.271 4.740 0.003 0.000 0.291 199 N C 0.423 175.895 175.510 -0.064 0.000 1.083 199 N CA 0.056 52.944 53.050 -0.270 0.000 0.951 199 N CB 1.751 39.617 38.487 -1.034 0.000 1.164 199 N HN 0.597 nan 8.380 nan 0.000 0.480 200 G N 0.672 109.518 108.800 0.078 0.000 4.908 200 G HA2 0.131 4.093 3.960 0.003 0.000 0.267 200 G HA3 0.131 4.093 3.960 0.003 0.000 0.267 200 G C -0.115 175.017 174.900 0.386 0.000 0.958 200 G CA -0.124 45.188 45.100 0.354 0.000 0.743 200 G HN 0.591 nan 8.290 nan 0.000 0.410 201 Q N -0.422 119.581 119.800 0.338 0.000 0.968 201 Q HA -0.311 4.031 4.340 0.003 0.000 0.349 201 Q C 1.778 177.795 176.000 0.027 0.000 1.042 201 Q CA 1.453 57.422 55.803 0.276 0.000 0.517 201 Q CB -1.462 27.581 28.738 0.510 0.000 5.043 201 Q HN 0.760 nan 8.270 nan 0.000 0.448 202 S N -1.086 114.470 115.700 -0.240 0.000 2.527 202 S HA 0.048 4.520 4.470 0.003 0.000 0.222 202 S C 1.369 175.657 174.600 -0.521 0.000 0.985 202 S CA 0.879 58.843 58.200 -0.394 0.000 0.921 202 S CB -0.074 62.826 63.200 -0.499 0.000 0.772 202 S HN 0.415 nan 8.310 nan 0.000 0.529 203 F N 0.596 120.435 119.950 -0.186 0.000 2.187 203 F HA 0.270 4.799 4.527 0.003 0.000 0.295 203 F C 0.561 175.835 175.800 -0.877 0.000 1.091 203 F CA 0.279 57.969 58.000 -0.517 0.000 1.308 203 F CB -0.349 38.281 39.000 -0.616 0.000 1.030 203 F HN 0.192 nan 8.300 nan 0.000 0.487 204 Y N 0.787 120.935 120.300 -0.253 0.000 2.662 204 Y HA 0.335 4.887 4.550 0.003 0.000 0.358 204 Y C -0.479 175.418 175.900 -0.006 0.000 1.041 204 Y CA -1.129 56.747 58.100 -0.374 0.000 1.184 204 Y CB 0.017 38.071 38.460 -0.678 0.000 1.114 204 Y HN -0.060 nan 8.280 nan 0.000 0.650 205 Q N 2.011 121.936 119.800 0.208 0.000 2.323 205 Q HA 0.600 4.942 4.340 0.003 0.000 0.257 205 Q C -0.004 176.172 176.000 0.293 0.000 1.022 205 Q CA -0.509 55.406 55.803 0.186 0.000 0.919 205 Q CB 1.256 30.039 28.738 0.075 0.000 1.220 205 Q HN 0.656 nan 8.270 nan 0.000 0.427 206 A N 1.931 124.904 122.820 0.254 0.000 2.322 206 A HA 0.402 4.724 4.320 0.003 0.000 0.269 206 A C 0.864 178.502 177.584 0.090 0.000 1.094 206 A CA -0.171 51.996 52.037 0.217 0.000 0.807 206 A CB 0.538 19.661 19.000 0.205 0.000 1.047 206 A HN 0.820 nan 8.150 nan 0.000 0.487 207 T N -2.643 111.928 114.554 0.028 0.000 3.041 207 T HA 0.395 4.747 4.350 0.003 0.000 0.276 207 T C 0.206 174.897 174.700 -0.014 0.000 0.948 207 T CA 0.622 62.715 62.100 -0.011 0.000 0.885 207 T CB -0.628 68.194 68.868 -0.077 0.000 1.175 207 T HN 1.616 nan 8.240 nan 0.000 0.529 208 S N 0.591 116.291 115.700 0.001 0.000 2.537 208 S HA 0.675 5.147 4.470 0.003 0.000 0.270 208 S C -0.363 174.230 174.600 -0.011 0.000 1.142 208 S CA -0.819 57.349 58.200 -0.053 0.000 0.870 208 S CB 1.284 64.482 63.200 -0.004 0.000 1.112 208 S HN 0.384 nan 8.310 nan 0.000 0.466 209 F N -0.695 119.219 119.950 -0.059 0.000 2.876 209 F HA 0.564 5.093 4.527 0.003 0.000 0.344 209 F C 1.667 177.392 175.800 -0.125 0.000 1.029 209 F CA 0.086 58.023 58.000 -0.105 0.000 1.154 209 F CB -0.396 38.538 39.000 -0.109 0.000 1.040 209 F HN 0.715 nan 8.300 nan 0.000 0.576 210 G N 2.002 110.567 108.800 -0.393 0.000 2.442 210 G HA2 -0.273 3.689 3.960 0.003 0.000 0.219 210 G HA3 -0.273 3.689 3.960 0.003 0.000 0.219 210 G C 1.287 176.138 174.900 -0.081 0.000 1.141 210 G CA 1.352 46.374 45.100 -0.129 0.000 0.763 210 G HN 0.521 nan 8.290 nan 0.000 0.554 211 D N 1.285 121.427 120.400 -0.431 0.000 2.117 211 D HA -0.126 4.516 4.640 0.003 0.000 0.197 211 D C 1.500 177.665 176.300 -0.226 0.000 0.987 211 D CA 1.283 54.861 54.000 -0.702 0.000 0.829 211 D CB -0.682 39.159 40.800 -1.598 0.000 0.961 211 D HN 0.266 nan 8.370 nan 0.000 0.460 212 D N 0.714 121.039 120.400 -0.125 0.000 2.117 212 D HA -0.047 4.595 4.640 0.003 0.000 0.198 212 D C 2.539 178.937 176.300 0.163 0.000 0.982 212 D CA 0.407 54.440 54.000 0.054 0.000 0.828 212 D CB -0.035 40.792 40.800 0.045 0.000 0.967 212 D HN 0.271 nan 8.370 nan 0.000 0.464 213 L N 1.148 122.439 121.223 0.113 0.000 2.012 213 L HA -0.188 4.154 4.340 0.003 0.000 0.210 213 L C 2.730 179.810 176.870 0.349 0.000 1.073 213 L CA 1.199 56.133 54.840 0.157 0.000 0.748 213 L CB -0.459 41.492 42.059 -0.180 0.000 0.891 213 L HN -0.023 nan 8.230 nan 0.000 0.431 214 A N -0.280 122.720 122.820 0.302 0.000 1.877 214 A HA -0.285 4.037 4.320 0.003 0.000 0.216 214 A C 2.174 179.849 177.584 0.153 0.000 1.186 214 A CA 1.669 53.855 52.037 0.248 0.000 0.620 214 A CB -1.162 17.940 19.000 0.170 0.000 0.822 214 A HN 0.717 nan 8.150 nan 0.000 0.443 215 W N 0.766 122.036 121.300 -0.050 0.000 2.333 215 W HA -0.239 4.423 4.660 0.003 0.000 0.316 215 W C 2.250 178.737 176.519 -0.054 0.000 1.215 215 W CA 2.248 59.530 57.345 -0.105 0.000 1.278 215 W CB -0.403 29.012 29.460 -0.074 0.000 1.154 215 W HN 0.418 nan 8.180 nan 0.000 0.486 216 A N 1.094 123.936 122.820 0.037 0.000 1.940 216 A HA -0.108 4.214 4.320 0.003 0.000 0.219 216 A C 2.158 179.557 177.584 -0.309 0.000 1.176 216 A CA 2.752 54.714 52.037 -0.125 0.000 0.631 216 A CB -1.351 17.691 19.000 0.070 0.000 0.814 216 A HN 0.410 nan 8.150 nan 0.000 0.446 217 A N -0.234 122.457 122.820 -0.215 0.000 1.933 217 A HA -0.096 4.226 4.320 0.003 0.000 0.218 217 A C 2.438 179.818 177.584 -0.340 0.000 1.175 217 A CA 2.473 54.305 52.037 -0.342 0.000 0.628 217 A CB -1.398 17.639 19.000 0.061 0.000 0.814 217 A HN 0.800 nan 8.150 nan 0.000 0.444 218 T N -4.178 110.152 114.554 -0.372 0.000 2.788 218 T HA -0.227 4.125 4.350 0.003 0.000 0.268 218 T C 1.660 175.993 174.700 -0.612 0.000 1.044 218 T CA 1.296 63.106 62.100 -0.484 0.000 1.139 218 T CB -0.589 67.889 68.868 -0.649 0.000 0.867 218 T HN 0.630 nan 8.240 nan 0.000 0.454 219 W N 1.000 121.984 121.300 -0.526 0.000 2.418 219 W HA 0.309 4.971 4.660 0.003 0.000 0.292 219 W C 2.271 178.494 176.519 -0.493 0.000 1.213 219 W CA -0.283 56.730 57.345 -0.555 0.000 1.283 219 W CB -0.295 28.746 29.460 -0.699 0.000 1.119 219 W HN 0.176 nan 8.180 nan 0.000 0.542 220 L N -0.891 120.069 121.223 -0.438 0.000 2.131 220 L HA -0.250 4.092 4.340 0.003 0.000 0.210 220 L C 2.327 178.886 176.870 -0.520 0.000 1.092 220 L CA 1.155 55.561 54.840 -0.723 0.000 0.759 220 L CB -0.804 40.330 42.059 -1.542 0.000 0.903 220 L HN 0.095 nan 8.230 nan 0.000 0.435 221 Y N 0.610 120.659 120.300 -0.419 0.000 2.163 221 Y HA -0.232 4.319 4.550 0.003 0.000 0.288 221 Y C 2.621 178.449 175.900 -0.121 0.000 1.136 221 Y CA 1.949 59.958 58.100 -0.151 0.000 1.147 221 Y CB -0.587 37.801 38.460 -0.119 0.000 0.987 221 Y HN 0.021 nan 8.280 nan 0.000 0.509 222 T N 0.764 115.160 114.554 -0.262 0.000 2.720 222 T HA -0.225 4.127 4.350 0.003 0.000 0.268 222 T C 2.052 176.656 174.700 -0.160 0.000 1.037 222 T CA 1.650 63.605 62.100 -0.242 0.000 1.144 222 T CB -0.719 68.086 68.868 -0.104 0.000 0.864 222 T HN 0.491 nan 8.240 nan 0.000 0.444 223 A N 1.229 123.982 122.820 -0.112 0.000 1.930 223 A HA -0.015 4.306 4.320 0.003 0.000 0.215 223 A C 2.541 180.079 177.584 -0.078 0.000 1.176 223 A CA 1.822 53.852 52.037 -0.011 0.000 0.632 223 A CB -0.643 18.329 19.000 -0.046 0.000 0.819 223 A HN 0.608 nan 8.150 nan 0.000 0.445 224 T N -5.716 108.747 114.554 -0.152 0.000 2.990 224 T HA 0.106 4.458 4.350 0.003 0.000 0.249 224 T C 0.844 175.483 174.700 -0.103 0.000 1.039 224 T CA 0.687 62.733 62.100 -0.091 0.000 1.036 224 T CB -0.082 68.788 68.868 0.004 0.000 0.994 224 T HN 0.356 nan 8.240 nan 0.000 0.489 225 N N 1.593 120.130 118.700 -0.272 0.000 2.850 225 N HA -0.134 4.608 4.740 0.003 0.000 0.249 225 N C -1.006 174.501 175.510 -0.004 0.000 1.060 225 N CA 1.041 53.869 53.050 -0.369 0.000 0.825 225 N CB -1.342 37.027 38.487 -0.196 0.000 1.132 225 N HN 0.641 nan 8.380 nan 0.000 0.564 226 D N 0.675 121.173 120.400 0.164 0.000 2.380 226 D HA 0.224 4.866 4.640 0.003 0.000 0.230 226 D C 1.214 177.747 176.300 0.389 0.000 1.154 226 D CA 0.150 54.286 54.000 0.226 0.000 0.859 226 D CB 0.577 41.473 40.800 0.160 0.000 1.045 226 D HN 0.253 nan 8.370 nan 0.000 0.495 227 S N 1.545 117.419 115.700 0.291 0.000 2.537 227 S HA -0.186 4.286 4.470 0.003 0.000 0.240 227 S C 1.775 176.346 174.600 -0.048 0.000 0.981 227 S CA 1.195 59.440 58.200 0.074 0.000 0.948 227 S CB -0.599 62.603 63.200 0.003 0.000 0.759 227 S HN 0.568 nan 8.310 nan 0.000 0.531 228 T N -1.665 112.851 114.554 -0.064 0.000 2.915 228 T HA -0.089 4.263 4.350 0.003 0.000 0.269 228 T C 1.432 176.035 174.700 -0.160 0.000 1.071 228 T CA 0.804 62.812 62.100 -0.153 0.000 1.132 228 T CB -0.798 67.932 68.868 -0.229 0.000 0.878 228 T HN 0.435 nan 8.240 nan 0.000 0.479 229 Y N 1.276 121.560 120.300 -0.028 0.000 2.293 229 Y HA 0.113 4.665 4.550 0.003 0.000 0.291 229 Y C 2.414 178.243 175.900 -0.119 0.000 1.137 229 Y CA 0.036 58.101 58.100 -0.060 0.000 1.202 229 Y CB -0.371 38.038 38.460 -0.085 0.000 0.990 229 Y HN 0.204 nan 8.280 nan 0.000 0.537 230 I N -0.992 119.535 120.570 -0.071 0.000 2.439 230 I HA -0.192 3.980 4.170 0.003 0.000 0.251 230 I C 2.060 178.089 176.117 -0.147 0.000 1.139 230 I CA 1.232 62.412 61.300 -0.200 0.000 1.438 230 I CB -1.590 36.158 38.000 -0.419 0.000 1.085 230 I HN 0.169 nan 8.210 nan 0.000 0.427 231 T N 0.843 115.316 114.554 -0.134 0.000 2.746 231 T HA -0.148 4.204 4.350 0.003 0.000 0.267 231 T C 1.524 176.110 174.700 -0.191 0.000 1.039 231 T CA 1.443 63.462 62.100 -0.135 0.000 1.142 231 T CB -0.137 68.659 68.868 -0.121 0.000 0.866 231 T HN 0.248 nan 8.240 nan 0.000 0.444 232 D N 1.357 121.643 120.400 -0.190 0.000 2.084 232 D HA -0.014 4.628 4.640 0.003 0.000 0.194 232 D C 2.424 178.441 176.300 -0.471 0.000 0.990 232 D CA 1.341 55.093 54.000 -0.413 0.000 0.826 232 D CB -0.669 40.138 40.800 0.013 0.000 0.971 232 D HN 0.357 nan 8.370 nan 0.000 0.453 233 A N 1.309 124.080 122.820 -0.080 0.000 1.903 233 A HA -0.269 4.053 4.320 0.003 0.000 0.219 233 A C 2.028 179.603 177.584 -0.015 0.000 1.191 233 A CA 1.893 53.947 52.037 0.029 0.000 0.638 233 A CB -0.693 18.291 19.000 -0.026 0.000 0.823 233 A HN 0.271 nan 8.150 nan 0.000 0.451 234 E N -1.036 119.129 120.200 -0.058 0.000 2.153 234 E HA -0.242 4.110 4.350 0.003 0.000 0.194 234 E C 2.216 178.825 176.600 0.017 0.000 0.988 234 E CA 1.267 57.691 56.400 0.040 0.000 0.811 234 E CB -0.152 29.584 29.700 0.061 0.000 0.746 234 E HN 0.858 nan 8.360 nan 0.000 0.466 235 Q N -0.096 119.629 119.800 -0.125 0.000 2.096 235 Q HA -0.110 4.232 4.340 0.003 0.000 0.197 235 Q C 1.796 177.804 176.000 0.012 0.000 0.964 235 Q CA 0.798 56.526 55.803 -0.126 0.000 0.838 235 Q CB 0.088 28.658 28.738 -0.281 0.000 0.906 235 Q HN 0.149 nan 8.270 nan 0.000 0.444 236 F N 0.789 120.787 119.950 0.080 0.000 2.146 236 F HA -0.106 4.423 4.527 0.003 0.000 0.298 236 F C 2.122 177.975 175.800 0.087 0.000 1.096 236 F CA 0.463 58.516 58.000 0.088 0.000 1.275 236 F CB -0.613 38.456 39.000 0.116 0.000 1.008 236 F HN 0.122 nan 8.300 nan 0.000 0.480 237 I N 0.354 121.098 120.570 0.289 0.000 2.850 237 I HA -0.219 3.953 4.170 0.003 0.000 0.266 237 I C 1.607 177.872 176.117 0.247 0.000 1.257 237 I CA 1.544 63.011 61.300 0.278 0.000 1.465 237 I CB -0.282 37.864 38.000 0.242 0.000 1.091 237 I HN 0.245 nan 8.210 nan 0.000 0.467 238 T N -2.057 112.593 114.554 0.161 0.000 3.092 238 T HA 0.298 4.649 4.350 0.003 0.000 0.258 238 T C 0.586 175.311 174.700 0.042 0.000 1.031 238 T CA -0.382 61.761 62.100 0.073 0.000 0.925 238 T CB -0.349 68.543 68.868 0.040 0.000 1.036 238 T HN 0.057 nan 8.240 nan 0.000 0.544 239 L N 1.888 123.156 121.223 0.074 0.000 2.499 239 L HA 0.409 4.751 4.340 0.003 0.000 0.273 239 L C 1.695 178.532 176.870 -0.056 0.000 1.195 239 L CA 1.103 55.956 54.840 0.021 0.000 0.882 239 L CB 0.138 42.202 42.059 0.009 0.000 1.133 239 L HN 0.588 nan 8.230 nan 0.000 0.483 240 G N 2.230 110.996 108.800 -0.056 0.000 2.245 240 G HA2 -0.323 3.639 3.960 0.003 0.000 0.264 240 G HA3 -0.323 3.639 3.960 0.003 0.000 0.264 240 G C 0.527 175.373 174.900 -0.090 0.000 0.985 240 G CA 0.189 45.241 45.100 -0.080 0.000 0.625 240 G HN 0.706 nan 8.290 nan 0.000 0.536 241 N N 1.218 119.864 118.700 -0.090 0.000 2.447 241 N HA 0.252 4.994 4.740 0.003 0.000 0.263 241 N C 1.417 176.872 175.510 -0.092 0.000 1.226 241 N CA 1.343 54.324 53.050 -0.115 0.000 0.906 241 N CB 0.755 39.175 38.487 -0.112 0.000 1.060 241 N HN 0.538 nan 8.380 nan 0.000 0.468 242 T N 0.009 114.502 114.554 -0.101 0.000 3.084 242 T HA 0.224 4.576 4.350 0.003 0.000 0.270 242 T C 0.970 175.618 174.700 -0.087 0.000 1.008 242 T CA -0.517 61.534 62.100 -0.082 0.000 0.900 242 T CB 0.192 69.016 68.868 -0.074 0.000 1.084 242 T HN 0.239 nan 8.240 nan 0.000 0.538 243 M N 2.160 121.697 119.600 -0.107 0.000 2.163 243 M HA 0.368 4.850 4.480 0.003 0.000 0.305 243 M C 0.436 176.679 176.300 -0.093 0.000 1.166 243 M CA -0.701 54.533 55.300 -0.111 0.000 1.132 243 M CB -0.513 31.999 32.600 -0.146 0.000 1.413 243 M HN 0.073 nan 8.290 nan 0.000 0.478 244 N N 0.642 119.288 118.700 -0.090 0.000 2.483 244 N HA 0.032 4.774 4.740 0.003 0.000 0.264 244 N C -0.258 175.203 175.510 -0.082 0.000 1.197 244 N CA 0.457 53.462 53.050 -0.075 0.000 0.927 244 N CB 0.350 38.796 38.487 -0.068 0.000 1.065 244 N HN 0.450 nan 8.380 nan 0.000 0.461 245 E N 1.755 121.912 120.200 -0.072 0.000 2.735 245 E HA -0.376 3.976 4.350 0.003 0.000 0.261 245 E C -0.667 175.878 176.600 -0.091 0.000 1.137 245 E CA 1.079 57.433 56.400 -0.077 0.000 0.754 245 E CB -1.968 27.686 29.700 -0.077 0.000 1.352 245 E HN 0.911 nan 8.360 nan 0.000 0.430 246 N N -1.304 117.341 118.700 -0.092 0.000 2.747 246 N HA -0.279 4.463 4.740 0.003 0.000 0.249 246 N C -0.460 174.976 175.510 -0.124 0.000 1.107 246 N CA 0.998 53.988 53.050 -0.100 0.000 0.707 246 N CB -0.719 37.720 38.487 -0.081 0.000 1.054 246 N HN 0.536 nan 8.380 nan 0.000 0.555 247 K N 0.479 120.796 120.400 -0.138 0.000 2.451 247 K HA 0.164 4.485 4.320 0.003 0.000 0.280 247 K C -0.219 176.256 176.600 -0.209 0.000 1.020 247 K CA 0.364 56.551 56.287 -0.166 0.000 1.008 247 K CB 0.495 32.893 32.500 -0.170 0.000 0.917 247 K HN 0.132 nan 8.250 nan 0.000 0.478 248 M N 3.473 122.947 119.600 -0.209 0.000 2.066 248 M HA 0.140 4.622 4.480 0.003 0.000 0.340 248 M C -0.904 175.198 176.300 -0.331 0.000 1.053 248 M CA -0.163 54.993 55.300 -0.241 0.000 0.983 248 M CB 1.745 34.264 32.600 -0.135 0.000 1.520 248 M HN 0.541 nan 8.290 nan 0.000 0.428 249 Q N 2.020 121.526 119.800 -0.489 0.000 2.674 249 Q HA 0.232 4.574 4.340 0.003 0.000 0.249 249 Q C -1.214 174.534 176.000 -0.420 0.000 1.011 249 Q CA -0.561 54.691 55.803 -0.917 0.000 0.734 249 Q CB 1.632 29.435 28.738 -1.559 0.000 1.201 249 Q HN 0.479 nan 8.270 nan 0.000 0.498 250 D N 2.125 122.489 120.400 -0.059 0.000 2.325 250 D HA 0.060 4.702 4.640 0.003 0.000 0.251 250 D C 0.087 176.480 176.300 0.154 0.000 1.196 250 D CA 0.019 54.050 54.000 0.052 0.000 0.866 250 D CB 0.916 41.786 40.800 0.117 0.000 1.101 250 D HN 0.285 nan 8.370 nan 0.000 0.476 251 K N 3.259 123.655 120.400 -0.008 0.000 2.469 251 K HA 0.076 4.398 4.320 0.003 0.000 0.201 251 K C 0.512 177.175 176.600 0.105 0.000 1.028 251 K CA -0.325 55.755 56.287 -0.345 0.000 1.170 251 K CB 0.955 33.124 32.500 -0.552 0.000 0.874 251 K HN 0.506 nan 8.250 nan 0.000 0.507 252 W N -0.485 120.828 121.300 0.022 0.000 2.797 252 W HA 0.282 4.944 4.660 0.003 0.000 0.613 252 W C -0.051 176.650 176.519 0.304 0.000 1.441 252 W CA -0.217 57.175 57.345 0.079 0.000 0.909 252 W CB 1.363 30.795 29.460 -0.047 0.000 3.233 252 W HN -0.204 nan 8.180 nan 0.000 0.725 253 T N -0.008 114.725 114.554 0.297 0.000 2.711 253 T HA 0.260 4.612 4.350 0.003 0.000 0.302 253 T C -0.936 173.898 174.700 0.223 0.000 1.373 253 T CA -0.787 61.424 62.100 0.186 0.000 1.000 253 T CB 0.908 69.792 68.868 0.027 0.000 1.483 253 T HN 0.320 nan 8.240 nan 0.000 0.499 254 M N 2.883 122.578 119.600 0.159 0.000 2.269 254 M HA 0.478 4.960 4.480 0.003 0.000 0.350 254 M C -0.336 176.097 176.300 0.221 0.000 1.429 254 M CA 0.247 55.655 55.300 0.180 0.000 1.063 254 M CB -0.935 31.795 32.600 0.217 0.000 1.841 254 M HN 0.873 nan 8.290 nan 0.000 0.455 255 C N 4.642 123.976 119.300 0.057 0.000 3.295 255 C HA 0.456 4.918 4.460 0.003 0.000 0.341 255 C C 0.988 175.539 174.990 -0.732 0.000 1.418 255 C CA -0.836 58.042 59.018 -0.233 0.000 1.240 255 C CB 0.173 27.946 27.740 0.054 0.000 1.562 255 C HN 1.133 nan 8.230 nan 0.000 0.457 256 W N 0.698 121.448 121.300 -0.917 0.000 2.331 256 W HA -0.083 4.579 4.660 0.003 0.000 0.291 256 W C 0.868 177.261 176.519 -0.211 0.000 1.214 256 W CA 2.278 59.220 57.345 -0.672 0.000 1.228 256 W CB -0.983 28.308 29.460 -0.281 0.000 1.135 256 W HN 0.889 nan 8.180 nan 0.000 0.537 257 D N 0.333 120.343 120.400 -0.650 0.000 2.355 257 D HA -0.054 4.588 4.640 0.003 0.000 0.206 257 D C -0.492 175.624 176.300 -0.307 0.000 1.010 257 D CA 0.473 54.183 54.000 -0.483 0.000 0.875 257 D CB 0.014 40.216 40.800 -0.997 0.000 0.966 257 D HN -0.059 nan 8.370 nan 0.000 0.512 258 D N 0.211 120.445 120.400 -0.277 0.000 2.469 258 D HA 0.173 4.815 4.640 0.003 0.000 0.251 258 D C -0.228 176.001 176.300 -0.120 0.000 1.173 258 D CA -0.335 53.581 54.000 -0.139 0.000 0.882 258 D CB 0.822 41.607 40.800 -0.025 0.000 1.129 258 D HN -0.147 nan 8.370 nan 0.000 0.549 259 M N 3.548 122.994 119.600 -0.257 0.000 2.589 259 M HA 0.104 4.586 4.480 0.003 0.000 0.344 259 M C 0.121 176.261 176.300 -0.267 0.000 1.168 259 M CA -0.307 54.814 55.300 -0.299 0.000 0.956 259 M CB -0.227 32.111 32.600 -0.435 0.000 1.370 259 M HN 0.442 nan 8.290 nan 0.000 0.518 260 Y N -0.100 120.166 120.300 -0.056 0.000 2.293 260 Y HA -0.140 4.412 4.550 0.003 0.000 0.291 260 Y C 2.345 178.238 175.900 -0.011 0.000 1.137 260 Y CA 1.282 59.367 58.100 -0.025 0.000 1.202 260 Y CB -0.572 37.874 38.460 -0.023 0.000 0.990 260 Y HN 0.021 nan 8.280 nan 0.000 0.537 261 V N 0.198 120.192 119.914 0.132 0.000 2.323 261 V HA -0.153 3.969 4.120 0.003 0.000 0.244 261 V C -0.498 175.637 176.094 0.068 0.000 1.041 261 V CA 1.602 63.955 62.300 0.088 0.000 1.025 261 V CB -1.595 30.282 31.823 0.090 0.000 0.656 261 V HN 0.234 nan 8.190 nan 0.000 0.451 262 P HA -0.119 nan 4.420 nan 0.000 0.217 262 P C 1.699 179.041 177.300 0.070 0.000 1.150 262 P CA 1.928 65.008 63.100 -0.033 0.000 0.832 262 P CB -0.122 31.242 31.700 -0.559 0.000 0.787 263 A N 0.038 122.885 122.820 0.045 0.000 1.902 263 A HA -0.120 4.202 4.320 0.003 0.000 0.217 263 A C 2.307 179.890 177.584 -0.002 0.000 1.181 263 A CA 2.098 54.203 52.037 0.114 0.000 0.623 263 A CB -1.599 17.446 19.000 0.075 0.000 0.818 263 A HN 0.192 nan 8.150 nan 0.000 0.443 264 A N -0.579 122.260 122.820 0.031 0.000 1.930 264 A HA 0.017 4.338 4.320 0.003 0.000 0.217 264 A C 2.117 179.711 177.584 0.016 0.000 1.175 264 A CA 1.630 53.678 52.037 0.018 0.000 0.627 264 A CB -0.590 18.481 19.000 0.119 0.000 0.815 264 A HN 0.671 nan 8.150 nan 0.000 0.443 265 L N 0.055 121.328 121.223 0.083 0.000 2.012 265 L HA -0.163 4.179 4.340 0.003 0.000 0.210 265 L C 2.466 179.406 176.870 0.117 0.000 1.073 265 L CA 1.999 56.938 54.840 0.165 0.000 0.748 265 L CB -0.524 41.721 42.059 0.311 0.000 0.891 265 L HN 0.327 nan 8.230 nan 0.000 0.431 266 R N -0.718 119.805 120.500 0.038 0.000 2.092 266 R HA -0.093 4.249 4.340 0.003 0.000 0.231 266 R C 2.298 178.497 176.300 -0.169 0.000 1.119 266 R CA 1.567 57.607 56.100 -0.100 0.000 0.970 266 R CB -0.592 29.519 30.300 -0.315 0.000 0.864 266 R HN 0.412 nan 8.270 nan 0.000 0.440 267 L N 0.277 121.340 121.223 -0.267 0.000 2.141 267 L HA -0.115 4.227 4.340 0.003 0.000 0.209 267 L C 2.641 179.375 176.870 -0.227 0.000 1.094 267 L CA 0.918 55.489 54.840 -0.449 0.000 0.763 267 L CB -0.500 40.916 42.059 -1.071 0.000 0.908 267 L HN 0.216 nan 8.230 nan 0.000 0.437 268 A N -0.237 122.555 122.820 -0.047 0.000 1.898 268 A HA -0.232 4.090 4.320 0.003 0.000 0.216 268 A C 2.207 179.850 177.584 0.098 0.000 1.181 268 A CA 1.411 53.531 52.037 0.138 0.000 0.620 268 A CB -0.373 18.740 19.000 0.189 0.000 0.819 268 A HN 0.473 nan 8.150 nan 0.000 0.442 269 Q N -0.527 119.313 119.800 0.067 0.000 2.079 269 Q HA -0.060 4.282 4.340 0.003 0.000 0.200 269 Q C 2.024 178.045 176.000 0.034 0.000 0.974 269 Q CA 1.529 57.370 55.803 0.063 0.000 0.840 269 Q CB -0.298 28.480 28.738 0.067 0.000 0.898 269 Q HN 0.728 nan 8.270 nan 0.000 0.430 270 I N 0.498 121.060 120.570 -0.013 0.000 2.406 270 I HA -0.166 4.006 4.170 0.003 0.000 0.249 270 I C 2.400 178.496 176.117 -0.036 0.000 1.122 270 I CA 1.529 62.813 61.300 -0.027 0.000 1.431 270 I CB -0.163 37.770 38.000 -0.111 0.000 1.087 270 I HN 0.326 nan 8.210 nan 0.000 0.424 271 T N -3.184 111.360 114.554 -0.016 0.000 2.990 271 T HA 0.265 4.617 4.350 0.003 0.000 0.249 271 T C 1.676 176.420 174.700 0.072 0.000 1.039 271 T CA 0.571 62.687 62.100 0.027 0.000 1.036 271 T CB 0.673 69.597 68.868 0.092 0.000 0.994 271 T HN 0.426 nan 8.240 nan 0.000 0.489 272 G N 2.025 110.882 108.800 0.095 0.000 2.189 272 G HA2 -0.290 3.672 3.960 0.003 0.000 0.267 272 G HA3 -0.290 3.672 3.960 0.003 0.000 0.267 272 G C 0.049 175.010 174.900 0.101 0.000 0.975 272 G CA 0.452 45.608 45.100 0.093 0.000 0.644 272 G HN 0.696 nan 8.290 nan 0.000 0.537 273 K N -0.311 120.174 120.400 0.142 0.000 2.382 273 K HA 0.240 4.562 4.320 0.003 0.000 0.275 273 K C 1.321 177.931 176.600 0.016 0.000 1.009 273 K CA 0.016 56.338 56.287 0.058 0.000 0.970 273 K CB 0.691 33.186 32.500 -0.008 0.000 0.934 273 K HN 0.158 nan 8.250 nan 0.000 0.479 274 Q N 2.425 122.201 119.800 -0.040 0.000 2.167 274 Q HA -0.151 4.191 4.340 0.003 0.000 0.202 274 Q C 1.598 177.540 176.000 -0.096 0.000 0.970 274 Q CA 1.275 57.057 55.803 -0.035 0.000 0.855 274 Q CB -0.152 28.567 28.738 -0.032 0.000 0.911 274 Q HN 0.702 nan 8.270 nan 0.000 0.438 275 I N -0.357 120.071 120.570 -0.238 0.000 2.248 275 I HA -0.294 3.878 4.170 0.003 0.000 0.248 275 I C 1.168 177.117 176.117 -0.280 0.000 1.107 275 I CA 1.642 62.744 61.300 -0.330 0.000 1.373 275 I CB -0.247 37.432 38.000 -0.534 0.000 1.055 275 I HN 0.233 nan 8.210 nan 0.000 0.418 276 Y N 0.601 120.899 120.300 -0.003 0.000 2.286 276 Y HA -0.008 4.544 4.550 0.003 0.000 0.293 276 Y C 2.408 178.311 175.900 0.005 0.000 1.124 276 Y CA 0.958 59.059 58.100 0.003 0.000 1.178 276 Y CB -0.900 37.568 38.460 0.013 0.000 1.010 276 Y HN 0.110 nan 8.280 nan 0.000 0.536 277 K N 0.034 120.521 120.400 0.144 0.000 2.148 277 K HA -0.148 4.174 4.320 0.003 0.000 0.204 277 K C 1.369 178.002 176.600 0.056 0.000 1.050 277 K CA 1.504 57.858 56.287 0.112 0.000 0.942 277 K CB -0.135 32.434 32.500 0.115 0.000 0.724 277 K HN 0.242 nan 8.250 nan 0.000 0.446 278 D N 0.823 121.242 120.400 0.033 0.000 2.117 278 D HA -0.112 4.530 4.640 0.003 0.000 0.198 278 D C 1.883 178.206 176.300 0.040 0.000 0.982 278 D CA 1.232 55.250 54.000 0.030 0.000 0.828 278 D CB -0.196 40.602 40.800 -0.003 0.000 0.967 278 D HN 0.169 nan 8.370 nan 0.000 0.464 279 A N 1.354 124.187 122.820 0.021 0.000 1.865 279 A HA -0.169 4.152 4.320 0.003 0.000 0.217 279 A C 2.203 179.780 177.584 -0.013 0.000 1.191 279 A CA 1.014 53.065 52.037 0.023 0.000 0.623 279 A CB -0.594 18.434 19.000 0.048 0.000 0.826 279 A HN 0.115 nan 8.150 nan 0.000 0.444 280 I N 0.139 120.640 120.570 -0.115 0.000 2.179 280 I HA -0.228 3.944 4.170 0.003 0.000 0.242 280 I C 2.350 178.093 176.117 -0.624 0.000 1.088 280 I CA 1.722 62.752 61.300 -0.450 0.000 1.357 280 I CB -1.674 36.065 38.000 -0.435 0.000 1.051 280 I HN 0.480 nan 8.210 nan 0.000 0.409 281 E N 0.032 120.081 120.200 -0.252 0.000 2.110 281 E HA -0.248 4.104 4.350 0.003 0.000 0.193 281 E C 2.142 178.757 176.600 0.024 0.000 0.988 281 E CA 1.091 57.439 56.400 -0.086 0.000 0.804 281 E CB -0.269 29.455 29.700 0.041 0.000 0.745 281 E HN 0.418 nan 8.360 nan 0.000 0.458 282 F N 2.455 122.375 119.950 -0.051 0.000 2.102 282 F HA -0.232 4.297 4.527 0.003 0.000 0.298 282 F C 2.110 177.969 175.800 0.098 0.000 1.105 282 F CA 1.628 59.645 58.000 0.027 0.000 1.239 282 F CB -0.247 38.751 39.000 -0.004 0.000 0.991 282 F HN -0.047 nan 8.300 nan 0.000 0.474 283 N N 0.083 118.877 118.700 0.157 0.000 2.120 283 N HA -0.224 4.518 4.740 0.003 0.000 0.188 283 N C 1.992 177.684 175.510 0.303 0.000 1.024 283 N CA 1.633 54.798 53.050 0.192 0.000 0.852 283 N CB -0.374 38.195 38.487 0.136 0.000 1.003 283 N HN 0.254 nan 8.380 nan 0.000 0.424 284 F N 1.784 121.758 119.950 0.039 0.000 2.113 284 F HA 0.000 4.529 4.527 0.003 0.000 0.297 284 F C 2.376 178.196 175.800 0.033 0.000 1.103 284 F CA 0.642 58.646 58.000 0.005 0.000 1.248 284 F CB -1.250 37.690 39.000 -0.100 0.000 0.999 284 F HN 0.092 nan 8.300 nan 0.000 0.475 285 N N -0.633 118.166 118.700 0.164 0.000 2.166 285 N HA -0.231 4.511 4.740 0.003 0.000 0.186 285 N C 1.919 177.409 175.510 -0.033 0.000 1.019 285 N CA 1.021 54.093 53.050 0.036 0.000 0.856 285 N CB -0.898 37.573 38.487 -0.026 0.000 0.993 285 N HN 0.292 nan 8.380 nan 0.000 0.426 286 Y N -0.159 119.990 120.300 -0.253 0.000 2.145 286 Y HA -0.209 4.343 4.550 0.003 0.000 0.286 286 Y C 1.840 177.676 175.900 -0.106 0.000 1.145 286 Y CA 1.600 59.525 58.100 -0.291 0.000 1.148 286 Y CB -0.467 37.736 38.460 -0.429 0.000 0.981 286 Y HN 0.034 nan 8.280 nan 0.000 0.507 287 W N 0.876 122.170 121.300 -0.009 0.000 2.425 287 W HA -0.086 4.575 4.660 0.003 0.000 0.277 287 W C 2.320 178.772 176.519 -0.112 0.000 1.231 287 W CA 1.616 58.929 57.345 -0.053 0.000 1.248 287 W CB -0.221 29.256 29.460 0.028 0.000 1.117 287 W HN -0.041 nan 8.180 nan 0.000 0.568 288 K N -0.998 119.462 120.400 0.099 0.000 2.057 288 K HA -0.129 4.193 4.320 0.003 0.000 0.207 288 K C 1.767 178.329 176.600 -0.063 0.000 1.049 288 K CA 2.069 58.369 56.287 0.022 0.000 0.931 288 K CB -0.351 32.160 32.500 0.020 0.000 0.714 288 K HN 0.248 nan 8.250 nan 0.000 0.440 289 T N -4.063 110.406 114.554 -0.142 0.000 2.993 289 T HA 0.130 4.482 4.350 0.003 0.000 0.260 289 T C 1.477 176.010 174.700 -0.277 0.000 0.939 289 T CA -0.362 61.635 62.100 -0.171 0.000 0.886 289 T CB 0.334 69.129 68.868 -0.121 0.000 1.209 289 T HN -0.134 nan 8.240 nan 0.000 0.518 290 Q N 1.172 120.681 119.800 -0.485 0.000 2.339 290 Q HA 0.386 4.728 4.340 0.003 0.000 0.205 290 Q C 0.555 176.150 176.000 -0.676 0.000 0.925 290 Q CA 0.280 55.675 55.803 -0.679 0.000 0.898 290 Q CB 0.267 28.256 28.738 -1.248 0.000 1.013 290 Q HN 0.415 nan 8.270 nan 0.000 0.504 291 V N 1.908 121.398 119.914 -0.708 0.000 2.555 291 V HA 0.069 4.191 4.120 0.003 0.000 0.286 291 V C 0.351 176.237 176.094 -0.346 0.000 1.044 291 V CA -0.177 61.761 62.300 -0.603 0.000 1.026 291 V CB 1.174 32.436 31.823 -0.935 0.000 0.981 291 V HN 0.179 nan 8.190 nan 0.000 0.480 292 T N 4.610 119.035 114.554 -0.216 0.000 2.934 292 T HA 0.112 4.464 4.350 0.003 0.000 0.306 292 T C 0.313 174.968 174.700 -0.076 0.000 1.042 292 T CA 0.356 62.393 62.100 -0.105 0.000 1.145 292 T CB 0.096 68.958 68.868 -0.010 0.000 0.982 292 T HN 0.841 nan 8.240 nan 0.000 0.544 293 T N 3.249 117.755 114.554 -0.079 0.000 2.792 293 T HA 0.466 4.817 4.350 0.003 0.000 0.280 293 T C 0.715 175.380 174.700 -0.059 0.000 0.990 293 T CA -0.969 61.097 62.100 -0.056 0.000 0.960 293 T CB 1.186 70.023 68.868 -0.052 0.000 0.939 293 T HN 0.775 nan 8.240 nan 0.000 0.439 294 T N 1.515 116.038 114.554 -0.051 0.000 2.813 294 T HA 0.206 4.558 4.350 0.003 0.000 0.297 294 T C -1.659 173.038 174.700 -0.006 0.000 1.036 294 T CA -1.379 60.687 62.100 -0.057 0.000 1.044 294 T CB 0.284 69.135 68.868 -0.028 0.000 0.993 294 T HN 0.134 nan 8.240 nan 0.000 0.535 295 P HA 0.038 nan 4.420 nan 0.000 0.218 295 P C 1.595 178.939 177.300 0.073 0.000 1.148 295 P CA 1.156 64.272 63.100 0.026 0.000 0.822 295 P CB -0.372 31.340 31.700 0.020 0.000 0.784 296 G N -1.781 107.100 108.800 0.136 0.000 2.848 296 G HA2 0.188 4.149 3.960 0.003 0.000 0.208 296 G HA3 0.188 4.149 3.960 0.003 0.000 0.208 296 G C 1.115 176.185 174.900 0.283 0.000 1.152 296 G CA 0.518 45.764 45.100 0.243 0.000 0.789 296 G HN 0.423 nan 8.290 nan 0.000 0.531 297 G N -1.207 107.679 108.800 0.143 0.000 2.176 297 G HA2 -0.184 3.777 3.960 0.003 0.000 0.232 297 G HA3 -0.184 3.777 3.960 0.003 0.000 0.232 297 G C 0.226 175.110 174.900 -0.026 0.000 0.986 297 G CA 0.171 45.325 45.100 0.090 0.000 0.643 297 G HN 0.847 nan 8.290 nan 0.000 0.522 298 L N 1.374 122.476 121.223 -0.202 0.000 2.305 298 L HA 0.695 5.037 4.340 0.003 0.000 0.281 298 L C 0.269 177.055 176.870 -0.140 0.000 1.085 298 L CA -0.999 53.584 54.840 -0.429 0.000 0.813 298 L CB 0.597 42.116 42.059 -0.900 0.000 1.157 298 L HN -0.021 nan 8.230 nan 0.000 0.436 299 K N 5.049 125.409 120.400 -0.066 0.000 2.349 299 K HA 0.038 4.360 4.320 0.003 0.000 0.289 299 K C -1.191 175.408 176.600 -0.002 0.000 1.064 299 K CA 0.224 56.508 56.287 -0.005 0.000 0.947 299 K CB 0.258 32.858 32.500 0.168 0.000 1.007 299 K HN 0.724 nan 8.250 nan 0.000 0.478 300 W N 5.724 126.884 121.300 -0.232 0.000 2.295 300 W HA 0.130 4.792 4.660 0.003 0.000 0.333 300 W C 0.792 177.135 176.519 -0.293 0.000 0.990 300 W CA -0.549 56.672 57.345 -0.207 0.000 1.453 300 W CB 0.394 29.759 29.460 -0.159 0.000 1.263 300 W HN 0.563 nan 8.180 nan 0.000 0.380 301 L N 3.754 124.658 121.223 -0.532 0.000 2.068 301 L HA 0.216 4.558 4.340 0.003 0.000 0.204 301 L C 0.837 177.256 176.870 -0.752 0.000 1.076 301 L CA 1.692 56.094 54.840 -0.730 0.000 0.753 301 L CB -0.369 41.105 42.059 -0.974 0.000 0.910 301 L HN 0.291 nan 8.230 nan 0.000 0.439 302 S N -2.352 112.764 115.700 -0.974 0.000 2.672 302 S HA 0.223 4.695 4.470 0.003 0.000 0.271 302 S C 0.378 174.270 174.600 -1.181 0.000 1.171 302 S CA -0.153 57.554 58.200 -0.822 0.000 0.817 302 S CB 0.704 63.813 63.200 -0.152 0.000 1.150 302 S HN 0.437 nan 8.310 nan 0.000 0.478 303 N N 0.568 118.979 118.700 -0.481 0.000 2.354 303 N HA -0.059 4.683 4.740 0.003 0.000 0.179 303 N C 0.294 175.790 175.510 -0.023 0.000 1.021 303 N CA 0.448 53.427 53.050 -0.118 0.000 0.887 303 N CB -0.106 38.537 38.487 0.259 0.000 0.974 303 N HN 0.577 nan 8.380 nan 0.000 0.437 304 W N 1.852 123.138 121.300 -0.024 0.000 2.361 304 W HA 0.416 5.078 4.660 0.003 0.000 0.309 304 W C 0.305 176.809 176.519 -0.025 0.000 1.122 304 W CA 0.371 57.744 57.345 0.047 0.000 1.208 304 W CB 0.856 30.409 29.460 0.156 0.000 1.246 304 W HN 0.343 nan 8.180 nan 0.000 0.490 305 G N 3.576 112.330 108.800 -0.077 0.000 2.338 305 G HA2 -0.316 3.646 3.960 0.003 0.000 0.296 305 G HA3 -0.316 3.646 3.960 0.003 0.000 0.296 305 G C 0.576 175.185 174.900 -0.484 0.000 1.040 305 G CA 0.337 45.218 45.100 -0.366 0.000 1.004 305 G HN 0.715 nan 8.290 nan 0.000 0.509 306 V N -0.085 119.639 119.914 -0.317 0.000 2.407 306 V HA -0.121 4.001 4.120 0.003 0.000 0.248 306 V C 2.650 178.609 176.094 -0.225 0.000 1.055 306 V CA 2.645 64.779 62.300 -0.278 0.000 1.049 306 V CB -0.174 31.396 31.823 -0.421 0.000 0.662 306 V HN 0.599 nan 8.190 nan 0.000 0.455 307 L N 0.141 121.200 121.223 -0.272 0.000 2.156 307 L HA -0.063 4.279 4.340 0.003 0.000 0.208 307 L C 2.811 179.558 176.870 -0.205 0.000 1.095 307 L CA 1.584 56.299 54.840 -0.207 0.000 0.770 307 L CB -0.878 41.062 42.059 -0.198 0.000 0.914 307 L HN 0.321 nan 8.230 nan 0.000 0.439 308 R N 0.475 120.731 120.500 -0.407 0.000 2.091 308 R HA -0.227 4.115 4.340 0.003 0.000 0.238 308 R C 2.167 178.354 176.300 -0.189 0.000 1.136 308 R CA 1.947 57.813 56.100 -0.391 0.000 0.959 308 R CB -0.589 29.208 30.300 -0.838 0.000 0.856 308 R HN 0.263 nan 8.270 nan 0.000 0.437 309 Y N 0.525 120.757 120.300 -0.113 0.000 2.200 309 Y HA 0.018 4.570 4.550 0.003 0.000 0.290 309 Y C 2.650 178.529 175.900 -0.035 0.000 1.137 309 Y CA 1.063 59.129 58.100 -0.056 0.000 1.163 309 Y CB -0.948 37.452 38.460 -0.100 0.000 0.988 309 Y HN 0.219 nan 8.280 nan 0.000 0.518 310 A N 0.030 122.936 122.820 0.144 0.000 1.933 310 A HA -0.117 4.205 4.320 0.003 0.000 0.218 310 A C 2.460 180.020 177.584 -0.040 0.000 1.175 310 A CA 1.938 54.021 52.037 0.077 0.000 0.628 310 A CB -1.170 17.859 19.000 0.048 0.000 0.814 310 A HN 0.387 nan 8.150 nan 0.000 0.444 311 A N -0.310 122.500 122.820 -0.017 0.000 1.929 311 A HA 0.247 4.569 4.320 0.003 0.000 0.216 311 A C 2.482 180.067 177.584 0.003 0.000 1.176 311 A CA 1.831 53.865 52.037 -0.006 0.000 0.628 311 A CB -0.913 18.100 19.000 0.021 0.000 0.816 311 A HN 0.978 nan 8.150 nan 0.000 0.444 312 A N -0.121 122.717 122.820 0.031 0.000 1.877 312 A HA -0.140 4.182 4.320 0.003 0.000 0.216 312 A C 1.984 179.553 177.584 -0.025 0.000 1.186 312 A CA 2.105 54.191 52.037 0.083 0.000 0.620 312 A CB -0.500 18.606 19.000 0.176 0.000 0.822 312 A HN 0.526 nan 8.150 nan 0.000 0.443 313 E N 0.360 120.418 120.200 -0.237 0.000 2.077 313 E HA -0.109 4.243 4.350 0.003 0.000 0.193 313 E C 2.139 178.553 176.600 -0.310 0.000 0.989 313 E CA 1.690 57.802 56.400 -0.481 0.000 0.800 313 E CB -0.341 28.540 29.700 -1.365 0.000 0.746 313 E HN 0.474 nan 8.360 nan 0.000 0.452 314 S N 0.009 115.566 115.700 -0.238 0.000 2.382 314 S HA -0.156 4.316 4.470 0.003 0.000 0.228 314 S C 1.857 176.407 174.600 -0.083 0.000 1.027 314 S CA 1.339 59.447 58.200 -0.154 0.000 0.991 314 S CB -0.341 62.802 63.200 -0.096 0.000 0.823 314 S HN 0.427 nan 8.310 nan 0.000 0.469 315 M N 1.368 120.951 119.600 -0.028 0.000 2.117 315 M HA -0.105 4.377 4.480 0.003 0.000 0.262 315 M C 1.848 178.173 176.300 0.040 0.000 1.065 315 M CA 1.473 56.786 55.300 0.022 0.000 1.114 315 M CB -0.315 32.322 32.600 0.062 0.000 1.361 315 M HN 0.167 nan 8.290 nan 0.000 0.408 316 V N 1.203 121.169 119.914 0.087 0.000 2.287 316 V HA -0.331 3.791 4.120 0.003 0.000 0.248 316 V C 2.424 178.647 176.094 0.215 0.000 1.053 316 V CA 2.227 64.663 62.300 0.227 0.000 1.027 316 V CB -0.773 31.240 31.823 0.317 0.000 0.646 316 V HN 0.570 nan 8.190 nan 0.000 0.447 317 M N -0.724 118.871 119.600 -0.009 0.000 2.108 317 M HA -0.169 4.312 4.480 0.003 0.000 0.261 317 M C 2.167 178.455 176.300 -0.019 0.000 1.066 317 M CA 1.893 57.058 55.300 -0.225 0.000 1.107 317 M CB -0.497 31.816 32.600 -0.479 0.000 1.356 317 M HN 0.268 nan 8.290 nan 0.000 0.406 318 L N -0.759 120.467 121.223 0.005 0.000 2.093 318 L HA -0.150 4.192 4.340 0.003 0.000 0.208 318 L C 2.424 179.513 176.870 0.365 0.000 1.085 318 L CA 0.723 55.600 54.840 0.061 0.000 0.755 318 L CB -0.672 41.415 42.059 0.046 0.000 0.904 318 L HN 0.147 nan 8.230 nan 0.000 0.435 319 V N -0.741 119.377 119.914 0.341 0.000 2.295 319 V HA -0.334 3.788 4.120 0.003 0.000 0.246 319 V C 2.261 178.525 176.094 0.284 0.000 1.049 319 V CA 1.863 64.300 62.300 0.229 0.000 1.024 319 V CB -0.687 31.113 31.823 -0.039 0.000 0.648 319 V HN 0.404 nan 8.190 nan 0.000 0.447 320 Y N 0.487 120.913 120.300 0.209 0.000 2.165 320 Y HA -0.302 4.250 4.550 0.003 0.000 0.286 320 Y C 2.516 178.508 175.900 0.153 0.000 1.155 320 Y CA 1.847 60.084 58.100 0.230 0.000 1.164 320 Y CB -0.665 37.999 38.460 0.339 0.000 0.978 320 Y HN 0.251 nan 8.280 nan 0.000 0.513 321 C N 0.951 120.293 119.300 0.071 0.000 2.422 321 C HA -0.125 4.337 4.460 0.003 0.000 0.286 321 C C 2.540 177.576 174.990 0.076 0.000 1.412 321 C CA 0.995 59.952 59.018 -0.102 0.000 1.786 321 C CB -1.132 26.365 27.740 -0.405 0.000 1.835 321 C HN 0.537 nan 8.230 nan 0.000 0.533 322 K N 0.345 120.910 120.400 0.274 0.000 2.063 322 K HA -0.197 4.125 4.320 0.003 0.000 0.208 322 K C 1.994 178.659 176.600 0.108 0.000 1.048 322 K CA 1.488 57.953 56.287 0.297 0.000 0.928 322 K CB -0.128 32.490 32.500 0.197 0.000 0.713 322 K HN 0.642 nan 8.250 nan 0.000 0.442 323 Q N -0.588 119.216 119.800 0.006 0.000 2.350 323 Q HA 0.099 4.441 4.340 0.003 0.000 0.225 323 Q C -0.198 175.739 176.000 -0.104 0.000 0.878 323 Q CA 0.101 55.883 55.803 -0.034 0.000 0.935 323 Q CB 0.748 29.470 28.738 -0.027 0.000 1.099 323 Q HN 0.199 nan 8.270 nan 0.000 0.527 324 N N 1.884 120.442 118.700 -0.238 0.000 2.804 324 N HA 0.252 4.994 4.740 0.003 0.000 0.251 324 N C -2.832 172.565 175.510 -0.188 0.000 1.250 324 N CA -1.264 51.608 53.050 -0.297 0.000 0.820 324 N CB 1.515 39.567 38.487 -0.724 0.000 1.156 324 N HN -0.069 nan 8.380 nan 0.000 0.512 325 P HA 0.004 nan 4.420 nan 0.000 0.258 325 P C -0.595 176.699 177.300 -0.010 0.000 1.214 325 P CA 0.520 63.601 63.100 -0.032 0.000 0.872 325 P CB 0.298 32.007 31.700 0.015 0.000 0.890 326 D N 3.079 123.471 120.400 -0.015 0.000 2.454 326 D HA 0.068 4.710 4.640 0.003 0.000 0.247 326 D C 0.922 177.215 176.300 -0.011 0.000 1.129 326 D CA -0.440 53.581 54.000 0.034 0.000 0.877 326 D CB 1.027 41.906 40.800 0.131 0.000 1.082 326 D HN 0.027 nan 8.370 nan 0.000 0.537 327 Q N 1.753 121.555 119.800 0.003 0.000 2.181 327 Q HA -0.174 4.168 4.340 0.003 0.000 0.205 327 Q C 1.799 177.797 176.000 -0.004 0.000 0.980 327 Q CA 2.045 57.850 55.803 0.003 0.000 0.862 327 Q CB -0.002 28.749 28.738 0.021 0.000 0.905 327 Q HN 0.506 nan 8.270 nan 0.000 0.429 328 S N -1.019 114.681 115.700 -0.001 0.000 2.402 328 S HA -0.109 4.363 4.470 0.003 0.000 0.229 328 S C 1.853 176.428 174.600 -0.041 0.000 1.021 328 S CA 1.121 59.315 58.200 -0.009 0.000 0.974 328 S CB -0.447 62.756 63.200 0.005 0.000 0.800 328 S HN 0.455 nan 8.310 nan 0.000 0.484 329 L N 0.383 121.563 121.223 -0.070 0.000 2.131 329 L HA 0.131 4.473 4.340 0.003 0.000 0.206 329 L C 2.582 179.379 176.870 -0.122 0.000 1.087 329 L CA 0.716 55.466 54.840 -0.149 0.000 0.767 329 L CB -0.547 41.380 42.059 -0.220 0.000 0.917 329 L HN 0.292 nan 8.230 nan 0.000 0.441 330 L N -0.337 120.833 121.223 -0.088 0.000 2.093 330 L HA -0.191 4.151 4.340 0.003 0.000 0.208 330 L C 2.192 179.092 176.870 0.050 0.000 1.085 330 L CA 0.974 55.810 54.840 -0.007 0.000 0.755 330 L CB -0.509 41.555 42.059 0.009 0.000 0.904 330 L HN 0.270 nan 8.230 nan 0.000 0.435 331 D N 0.061 120.457 120.400 -0.007 0.000 2.117 331 D HA -0.184 4.457 4.640 0.003 0.000 0.198 331 D C 2.176 178.448 176.300 -0.047 0.000 0.982 331 D CA 1.050 55.028 54.000 -0.037 0.000 0.828 331 D CB -0.152 40.635 40.800 -0.021 0.000 0.967 331 D HN 0.239 nan 8.370 nan 0.000 0.464 332 L N 0.497 121.697 121.223 -0.039 0.000 2.046 332 L HA -0.142 4.199 4.340 0.003 0.000 0.208 332 L C 2.213 179.061 176.870 -0.038 0.000 1.077 332 L CA 1.481 56.303 54.840 -0.031 0.000 0.747 332 L CB -0.180 41.861 42.059 -0.032 0.000 0.896 332 L HN -0.039 nan 8.230 nan 0.000 0.432 333 A N -0.166 122.623 122.820 -0.052 0.000 1.902 333 A HA -0.277 4.044 4.320 0.003 0.000 0.217 333 A C 2.386 179.954 177.584 -0.026 0.000 1.181 333 A CA 2.029 54.042 52.037 -0.039 0.000 0.623 333 A CB -0.562 18.421 19.000 -0.029 0.000 0.818 333 A HN 0.466 nan 8.150 nan 0.000 0.443 334 K N -0.144 120.211 120.400 -0.075 0.000 2.097 334 K HA -0.147 4.175 4.320 0.003 0.000 0.206 334 K C 1.991 178.509 176.600 -0.136 0.000 1.049 334 K CA 1.605 57.739 56.287 -0.256 0.000 0.933 334 K CB -0.142 31.959 32.500 -0.664 0.000 0.717 334 K HN 0.458 nan 8.250 nan 0.000 0.442 335 K N -0.042 120.315 120.400 -0.072 0.000 2.097 335 K HA -0.130 4.192 4.320 0.003 0.000 0.205 335 K C 2.245 178.878 176.600 0.054 0.000 1.050 335 K CA 1.146 57.433 56.287 -0.000 0.000 0.938 335 K CB 0.057 32.567 32.500 0.016 0.000 0.718 335 K HN 0.151 nan 8.250 nan 0.000 0.442 336 Q N 0.400 120.217 119.800 0.028 0.000 2.079 336 Q HA -0.085 4.256 4.340 0.003 0.000 0.200 336 Q C 2.336 178.383 176.000 0.077 0.000 0.974 336 Q CA 1.045 56.873 55.803 0.043 0.000 0.840 336 Q CB -0.473 28.269 28.738 0.007 0.000 0.898 336 Q HN 0.128 nan 8.270 nan 0.000 0.430 337 V N 2.062 121.994 119.914 0.030 0.000 2.261 337 V HA -0.235 3.887 4.120 0.003 0.000 0.246 337 V C 1.687 177.801 176.094 0.034 0.000 1.047 337 V CA 2.096 64.415 62.300 0.032 0.000 1.015 337 V CB -0.614 31.209 31.823 -0.001 0.000 0.642 337 V HN 0.237 nan 8.190 nan 0.000 0.446 338 D N -1.184 119.194 120.400 -0.037 0.000 2.178 338 D HA -0.194 4.448 4.640 0.003 0.000 0.201 338 D C 1.864 178.173 176.300 0.016 0.000 0.980 338 D CA 1.306 55.191 54.000 -0.192 0.000 0.842 338 D CB -0.294 40.358 40.800 -0.246 0.000 0.948 338 D HN 0.599 nan 8.370 nan 0.000 0.472 339 Y N 1.182 121.489 120.300 0.012 0.000 2.163 339 Y HA -0.115 4.437 4.550 0.003 0.000 0.288 339 Y C 2.147 178.147 175.900 0.166 0.000 1.136 339 Y CA 1.161 59.316 58.100 0.091 0.000 1.147 339 Y CB -0.334 38.177 38.460 0.085 0.000 0.987 339 Y HN -0.105 nan 8.280 nan 0.000 0.509 340 I N -0.162 120.647 120.570 0.399 0.000 2.286 340 I HA -0.325 3.847 4.170 0.003 0.000 0.248 340 I C 2.073 178.329 176.117 0.231 0.000 1.115 340 I CA 1.245 62.765 61.300 0.366 0.000 1.392 340 I CB -0.352 37.771 38.000 0.205 0.000 1.065 340 I HN 0.249 nan 8.210 nan 0.000 0.418 341 L N -0.119 121.180 121.223 0.127 0.000 2.465 341 L HA 0.003 4.345 4.340 0.003 0.000 0.224 341 L C 1.668 178.659 176.870 0.201 0.000 1.145 341 L CA 1.078 56.008 54.840 0.149 0.000 0.834 341 L CB -0.340 41.777 42.059 0.096 0.000 0.944 341 L HN 0.541 nan 8.230 nan 0.000 0.451 342 G N -1.561 107.291 108.800 0.086 0.000 2.935 342 G HA2 -0.160 3.802 3.960 0.003 0.000 0.213 342 G HA3 -0.160 3.802 3.960 0.003 0.000 0.213 342 G C -0.284 174.591 174.900 -0.041 0.000 0.984 342 G CA -0.577 44.531 45.100 0.014 0.000 0.790 342 G HN 0.178 nan 8.290 nan 0.000 0.538 343 D N 2.215 122.606 120.400 -0.014 0.000 2.551 343 D HA 0.456 5.098 4.640 0.003 0.000 0.223 343 D C 0.358 176.531 176.300 -0.210 0.000 1.144 343 D CA 0.268 54.251 54.000 -0.029 0.000 1.025 343 D CB -0.038 40.805 40.800 0.072 0.000 1.085 343 D HN 0.751 nan 8.370 nan 0.000 0.506 344 N N -1.430 117.109 118.700 -0.268 0.000 2.708 344 N HA 0.376 5.118 4.740 0.003 0.000 0.257 344 N C -2.678 172.751 175.510 -0.136 0.000 1.373 344 N CA -1.431 51.384 53.050 -0.391 0.000 0.843 344 N CB 1.067 38.996 38.487 -0.929 0.000 1.503 344 N HN -0.312 nan 8.380 nan 0.000 0.504 345 P HA -0.036 nan 4.420 nan 0.000 0.221 345 P C 0.570 177.884 177.300 0.023 0.000 1.145 345 P CA 1.512 64.628 63.100 0.027 0.000 0.795 345 P CB 0.070 31.820 31.700 0.084 0.000 0.775 346 A N -1.049 121.783 122.820 0.021 0.000 2.251 346 A HA 0.018 4.340 4.320 0.003 0.000 0.209 346 A C 0.518 178.063 177.584 -0.064 0.000 1.187 346 A CA -0.008 52.042 52.037 0.022 0.000 0.823 346 A CB -0.926 18.130 19.000 0.094 0.000 0.846 346 A HN 0.098 nan 8.150 nan 0.000 0.486 347 N N -0.114 118.529 118.700 -0.095 0.000 2.705 347 N HA -0.171 4.571 4.740 0.003 0.000 0.255 347 N C -0.223 175.196 175.510 -0.152 0.000 1.008 347 N CA 1.684 54.670 53.050 -0.107 0.000 0.742 347 N CB -1.417 37.028 38.487 -0.069 0.000 0.906 347 N HN 0.898 nan 8.380 nan 0.000 0.541 348 M N -3.052 116.396 119.600 -0.252 0.000 2.470 348 M HA 0.421 4.903 4.480 0.003 0.000 0.285 348 M C -0.358 175.697 176.300 -0.409 0.000 1.213 348 M CA -0.841 54.266 55.300 -0.321 0.000 0.901 348 M CB 2.287 34.634 32.600 -0.422 0.000 1.718 348 M HN -0.070 nan 8.290 nan 0.000 0.469 349 S N 0.933 116.525 115.700 -0.179 0.000 2.523 349 S HA 0.356 4.828 4.470 0.003 0.000 0.275 349 S C -0.300 174.194 174.600 -0.176 0.000 1.281 349 S CA -0.247 57.934 58.200 -0.030 0.000 1.050 349 S CB 0.231 63.592 63.200 0.268 0.000 0.937 349 S HN 0.707 nan 8.310 nan 0.000 0.492 350 Y N 3.713 124.043 120.300 0.049 0.000 2.490 350 Y HA 0.395 4.947 4.550 0.003 0.000 0.281 350 Y C 0.364 176.278 175.900 0.024 0.000 1.174 350 Y CA -0.050 58.048 58.100 -0.003 0.000 1.295 350 Y CB 0.075 38.542 38.460 0.011 0.000 1.062 350 Y HN 0.541 nan 8.280 nan 0.000 0.522 351 I N 1.324 121.976 120.570 0.137 0.000 2.328 351 I HA 0.174 4.346 4.170 0.003 0.000 0.287 351 I C -0.241 175.885 176.117 0.016 0.000 1.012 351 I CA -0.554 60.779 61.300 0.054 0.000 1.195 351 I CB 0.848 38.838 38.000 -0.017 0.000 1.350 351 I HN -0.107 nan 8.210 nan 0.000 0.464 352 I N 5.979 126.505 120.570 -0.073 0.000 2.775 352 I HA 0.006 4.178 4.170 0.003 0.000 0.290 352 I C 1.481 177.222 176.117 -0.627 0.000 1.203 352 I CA 0.942 62.038 61.300 -0.340 0.000 1.433 352 I CB 0.308 38.195 38.000 -0.188 0.000 1.354 352 I HN 0.966 nan 8.210 nan 0.000 0.579 353 G N 4.539 112.363 108.800 -1.627 0.000 2.179 353 G HA2 -0.323 3.639 3.960 0.003 0.000 0.260 353 G HA3 -0.323 3.639 3.960 0.003 0.000 0.260 353 G C -0.280 174.204 174.900 -0.692 0.000 0.977 353 G CA -0.007 44.291 45.100 -1.338 0.000 0.641 353 G HN 0.658 nan 8.290 nan 0.000 0.533 354 Y N 0.422 120.418 120.300 -0.506 0.000 2.485 354 Y HA 0.538 5.090 4.550 0.003 0.000 0.345 354 Y C 1.145 177.149 175.900 0.174 0.000 0.998 354 Y CA 0.810 58.862 58.100 -0.079 0.000 1.059 354 Y CB 1.576 40.017 38.460 -0.032 0.000 1.234 354 Y HN 1.415 nan 8.280 nan 0.000 0.461 355 G N 2.780 111.274 108.800 -0.510 0.000 2.561 355 G HA2 -0.096 3.866 3.960 0.003 0.000 0.289 355 G HA3 -0.096 3.866 3.960 0.003 0.000 0.289 355 G C -0.413 174.576 174.900 0.149 0.000 1.169 355 G CA 0.425 45.411 45.100 -0.190 0.000 0.980 355 G HN 1.744 nan 8.290 nan 0.000 0.550 356 S N -1.231 114.557 115.700 0.146 0.000 2.596 356 S HA 0.558 5.030 4.470 0.003 0.000 0.270 356 S C -0.098 174.426 174.600 -0.126 0.000 1.155 356 S CA 0.725 58.904 58.200 -0.036 0.000 0.827 356 S CB 1.847 64.983 63.200 -0.106 0.000 1.130 356 S HN 2.554 nan 8.310 nan 0.000 0.467 357 N N 0.075 118.544 118.700 -0.385 0.000 2.725 357 N HA -0.133 4.609 4.740 0.003 0.000 0.251 357 N C -0.463 174.911 175.510 -0.228 0.000 1.031 357 N CA 1.287 54.134 53.050 -0.338 0.000 0.720 357 N CB -1.502 36.865 38.487 -0.201 0.000 0.930 357 N HN 0.739 nan 8.380 nan 0.000 0.543 358 W N -0.405 120.850 121.300 -0.075 0.000 2.166 358 W HA 0.558 5.220 4.660 0.003 0.000 0.364 358 W C 0.866 177.370 176.519 -0.025 0.000 1.344 358 W CA -1.442 55.852 57.345 -0.086 0.000 1.471 358 W CB -0.357 29.089 29.460 -0.024 0.000 1.220 358 W HN 0.243 nan 8.180 nan 0.000 0.666 359 C N 4.043 123.551 119.300 0.347 0.000 2.590 359 C HA 0.117 4.579 4.460 0.003 0.000 0.411 359 C C 1.571 176.794 174.990 0.389 0.000 1.420 359 C CA -0.100 59.146 59.018 0.381 0.000 1.643 359 C CB -1.855 26.142 27.740 0.429 0.000 2.528 359 C HN 0.742 nan 8.230 nan 0.000 0.606 360 I N 2.537 123.254 120.570 0.246 0.000 4.057 360 I HA 0.297 4.469 4.170 0.003 0.000 0.334 360 I C 0.577 176.628 176.117 -0.110 0.000 1.308 360 I CA 0.376 61.709 61.300 0.056 0.000 1.125 360 I CB -0.362 37.566 38.000 -0.120 0.000 1.034 360 I HN 0.636 nan 8.210 nan 0.000 0.401 361 H N 4.142 123.353 119.070 0.234 0.000 2.412 361 H HA 0.418 4.976 4.556 0.003 0.000 0.239 361 H C -2.457 173.039 175.328 0.280 0.000 1.388 361 H CA -1.717 54.461 56.048 0.216 0.000 1.148 361 H CB 0.152 30.007 29.762 0.156 0.000 1.637 361 H HN 0.252 nan 8.280 nan 0.000 0.542 362 P HA -0.038 nan 4.420 nan 0.000 0.271 362 P C 0.120 177.690 177.300 0.450 0.000 1.216 362 P CA -0.096 63.233 63.100 0.382 0.000 0.776 362 P CB 1.097 32.967 31.700 0.282 0.000 0.881 363 H N 2.790 122.101 119.070 0.401 0.000 3.045 363 H HA 0.156 4.714 4.556 0.003 0.000 0.254 363 H C -0.531 175.030 175.328 0.388 0.000 1.747 363 H CA 0.298 56.619 56.048 0.455 0.000 1.444 363 H CB -1.081 28.942 29.762 0.436 0.000 1.778 363 H HN 0.328 nan 8.280 nan 0.000 0.544 364 H N 3.678 122.791 119.070 0.071 0.000 3.108 364 H HA 0.193 4.751 4.556 0.003 0.000 0.329 364 H C 0.568 175.763 175.328 -0.223 0.000 0.978 364 H CA -0.503 55.512 56.048 -0.055 0.000 1.413 364 H CB 0.766 30.590 29.762 0.103 0.000 1.670 364 H HN 0.623 nan 8.280 nan 0.000 0.512 365 R N 2.430 122.495 120.500 -0.725 0.000 2.094 365 R HA -0.154 4.188 4.340 0.003 0.000 0.239 365 R C 2.120 178.248 176.300 -0.286 0.000 1.137 365 R CA 2.017 57.585 56.100 -0.887 0.000 0.943 365 R CB -0.077 29.541 30.300 -1.137 0.000 0.850 365 R HN 0.582 nan 8.270 nan 0.000 0.433 366 A N 1.079 123.891 122.820 -0.012 0.000 1.877 366 A HA -0.129 4.193 4.320 0.003 0.000 0.216 366 A C 2.378 180.061 177.584 0.164 0.000 1.186 366 A CA 1.790 53.977 52.037 0.250 0.000 0.620 366 A CB -0.772 18.547 19.000 0.531 0.000 0.822 366 A HN 0.434 nan 8.150 nan 0.000 0.443 367 A N 0.123 123.064 122.820 0.202 0.000 1.898 367 A HA -0.207 4.115 4.320 0.003 0.000 0.216 367 A C 2.072 179.527 177.584 -0.215 0.000 1.181 367 A CA 1.679 53.501 52.037 -0.360 0.000 0.620 367 A CB -0.789 18.050 19.000 -0.268 0.000 0.819 367 A HN 0.694 nan 8.150 nan 0.000 0.442 368 N N -0.188 118.518 118.700 0.011 0.000 2.061 368 N HA -0.166 4.576 4.740 0.003 0.000 0.193 368 N C 1.402 176.845 175.510 -0.111 0.000 1.030 368 N CA 2.221 55.337 53.050 0.109 0.000 0.856 368 N CB -0.352 38.382 38.487 0.411 0.000 1.023 368 N HN 0.702 nan 8.380 nan 0.000 0.424 369 G N -0.870 107.842 108.800 -0.146 0.000 2.168 369 G HA2 -0.277 3.685 3.960 0.003 0.000 0.263 369 G HA3 -0.277 3.685 3.960 0.003 0.000 0.263 369 G C -0.185 174.461 174.900 -0.425 0.000 0.977 369 G CA 0.985 45.891 45.100 -0.323 0.000 0.659 369 G HN 0.485 nan 8.290 nan 0.000 0.533 370 Y N -0.192 120.176 120.300 0.114 0.000 2.730 370 Y HA 0.759 5.311 4.550 0.003 0.000 0.325 370 Y C 0.998 177.020 175.900 0.204 0.000 1.132 370 Y CA -0.192 57.979 58.100 0.118 0.000 1.206 370 Y CB 1.214 39.727 38.460 0.089 0.000 1.390 370 Y HN 0.366 nan 8.280 nan 0.000 0.555 371 T N -3.808 110.941 114.554 0.325 0.000 2.883 371 T HA 0.294 4.646 4.350 0.003 0.000 0.284 371 T C -0.100 174.658 174.700 0.096 0.000 1.041 371 T CA -0.460 61.764 62.100 0.207 0.000 1.007 371 T CB 0.553 69.491 68.868 0.117 0.000 1.220 371 T HN 0.414 nan 8.240 nan 0.000 0.552 372 Y N 0.571 120.900 120.300 0.049 0.000 2.509 372 Y HA 0.248 4.801 4.550 0.004 0.000 0.293 372 Y C 2.685 178.565 175.900 -0.034 0.000 1.133 372 Y CA -0.008 58.056 58.100 -0.060 0.000 1.283 372 Y CB -1.552 36.900 38.460 -0.012 0.000 1.001 372 Y HN 0.922 nan 8.280 nan 0.000 0.555 373 A N 1.728 124.645 122.820 0.160 0.000 2.714 373 A HA -0.381 3.941 4.320 0.003 0.000 0.243 373 A C 1.482 179.097 177.584 0.052 0.000 1.409 373 A CA 2.586 54.680 52.037 0.096 0.000 1.062 373 A CB -1.315 17.734 19.000 0.081 0.000 0.547 373 A HN 0.569 nan 8.150 nan 0.000 0.459 374 N N 0.240 118.953 118.700 0.021 0.000 2.389 374 N HA 0.431 5.173 4.740 0.003 0.000 0.237 374 N C 0.645 176.135 175.510 -0.034 0.000 1.148 374 N CA 1.053 54.098 53.050 -0.009 0.000 0.854 374 N CB 0.303 38.779 38.487 -0.018 0.000 1.115 374 N HN 1.391 nan 8.380 nan 0.000 0.492 375 G N 0.510 109.295 108.800 -0.024 0.000 2.198 375 G HA2 -0.291 3.671 3.960 0.003 0.000 0.257 375 G HA3 -0.291 3.671 3.960 0.003 0.000 0.257 375 G C 0.325 175.164 174.900 -0.102 0.000 1.042 375 G CA 0.263 45.328 45.100 -0.058 0.000 0.791 375 G HN 0.324 nan 8.290 nan 0.000 0.502 376 D N 0.849 121.188 120.400 -0.101 0.000 2.218 376 D HA -0.102 4.540 4.640 0.003 0.000 0.204 376 D C 2.327 178.482 176.300 -0.241 0.000 0.976 376 D CA 1.116 54.983 54.000 -0.222 0.000 0.853 376 D CB -0.239 40.462 40.800 -0.166 0.000 0.939 376 D HN 0.732 nan 8.370 nan 0.000 0.481 377 N N 1.081 119.697 118.700 -0.141 0.000 2.585 377 N HA -0.111 4.631 4.740 0.003 0.000 0.188 377 N C 1.342 176.779 175.510 -0.121 0.000 1.102 377 N CA 0.814 53.754 53.050 -0.183 0.000 0.920 377 N CB -0.063 37.938 38.487 -0.810 0.000 0.963 377 N HN 0.109 nan 8.380 nan 0.000 0.447 378 A N 0.323 123.071 122.820 -0.121 0.000 2.147 378 A HA 0.071 4.393 4.320 0.003 0.000 0.211 378 A C 1.001 178.601 177.584 0.027 0.000 1.160 378 A CA -0.056 51.937 52.037 -0.073 0.000 0.781 378 A CB -0.029 18.901 19.000 -0.116 0.000 0.842 378 A HN 0.220 nan 8.150 nan 0.000 0.475 379 K N 0.643 121.013 120.400 -0.050 0.000 2.180 379 K HA 0.304 4.626 4.320 0.003 0.000 0.251 379 K C -2.647 174.048 176.600 0.159 0.000 1.014 379 K CA -1.765 54.508 56.287 -0.024 0.000 0.913 379 K CB -0.100 32.166 32.500 -0.391 0.000 1.008 379 K HN -0.002 nan 8.250 nan 0.000 0.490 380 P HA -0.064 nan 4.420 nan 0.000 0.265 380 P C -1.009 176.334 177.300 0.072 0.000 1.193 380 P CA 0.113 63.124 63.100 -0.149 0.000 0.765 380 P CB 0.573 32.172 31.700 -0.169 0.000 0.823 381 A N 3.669 126.512 122.820 0.040 0.000 2.587 381 A HA -0.109 4.213 4.320 0.003 0.000 0.235 381 A C 1.624 179.156 177.584 -0.087 0.000 1.044 381 A CA 0.378 52.440 52.037 0.041 0.000 0.754 381 A CB -0.261 18.746 19.000 0.012 0.000 0.968 381 A HN 0.651 nan 8.150 nan 0.000 0.509 382 K N 0.848 121.070 120.400 -0.296 0.000 2.155 382 K HA -0.075 4.247 4.320 0.003 0.000 0.203 382 K C 0.066 176.229 176.600 -0.729 0.000 1.052 382 K CA 1.031 56.976 56.287 -0.570 0.000 0.948 382 K CB -0.074 31.837 32.500 -0.982 0.000 0.728 382 K HN 0.895 nan 8.250 nan 0.000 0.448 383 H N -0.366 118.426 119.070 -0.464 0.000 2.670 383 H HA 0.183 4.741 4.556 0.003 0.000 0.361 383 H C -1.094 173.984 175.328 -0.417 0.000 1.169 383 H CA -1.084 54.573 56.048 -0.652 0.000 1.198 383 H CB 1.454 30.188 29.762 -1.713 0.000 1.700 383 H HN -0.053 nan 8.280 nan 0.000 0.542 384 L N 2.624 123.819 121.223 -0.045 0.000 2.283 384 L HA 0.105 4.447 4.340 0.003 0.000 0.287 384 L C -0.200 176.707 176.870 0.062 0.000 1.073 384 L CA -0.451 54.421 54.840 0.053 0.000 0.822 384 L CB 0.028 42.182 42.059 0.158 0.000 1.186 384 L HN 0.395 nan 8.230 nan 0.000 0.436 385 L N 5.547 126.745 121.223 -0.041 0.000 2.583 385 L HA 0.258 4.600 4.340 0.003 0.000 0.239 385 L C 0.252 177.168 176.870 0.077 0.000 1.347 385 L CA 0.274 55.086 54.840 -0.046 0.000 1.246 385 L CB -0.873 41.136 42.059 -0.084 0.000 1.496 385 L HN 0.695 nan 8.230 nan 0.000 0.413 386 T N 2.067 116.759 114.554 0.230 0.000 2.849 386 T HA 0.307 4.659 4.350 0.003 0.000 0.289 386 T C 1.307 176.171 174.700 0.272 0.000 1.010 386 T CA 0.934 63.170 62.100 0.227 0.000 1.161 386 T CB 0.193 69.270 68.868 0.349 0.000 0.989 386 T HN 0.872 nan 8.240 nan 0.000 0.523 387 G N 2.152 111.016 108.800 0.106 0.000 2.176 387 G HA2 -0.118 3.844 3.960 0.003 0.000 0.253 387 G HA3 -0.118 3.844 3.960 0.003 0.000 0.253 387 G C 0.287 175.150 174.900 -0.061 0.000 0.979 387 G CA -0.071 45.086 45.100 0.094 0.000 0.641 387 G HN 1.240 nan 8.290 nan 0.000 0.530 388 A N 0.181 122.924 122.820 -0.128 0.000 2.454 388 A HA 0.663 4.985 4.320 0.003 0.000 0.260 388 A C 0.257 177.692 177.584 -0.249 0.000 1.106 388 A CA 0.147 51.876 52.037 -0.512 0.000 0.780 388 A CB 0.708 19.533 19.000 -0.291 0.000 1.044 388 A HN 1.489 nan 8.150 nan 0.000 0.498 389 L N 5.211 126.278 121.223 -0.261 0.000 2.281 389 L HA 0.504 4.846 4.340 0.003 0.000 0.285 389 L C 0.301 177.253 176.870 0.137 0.000 1.074 389 L CA -0.040 54.793 54.840 -0.011 0.000 0.817 389 L CB 0.895 42.961 42.059 0.012 0.000 1.168 389 L HN 0.679 nan 8.230 nan 0.000 0.434 390 V N 3.124 123.164 119.914 0.210 0.000 3.170 390 V HA 0.629 4.751 4.120 0.003 0.000 0.309 390 V C 1.400 177.673 176.094 0.299 0.000 1.071 390 V CA 0.206 62.703 62.300 0.329 0.000 1.063 390 V CB 0.391 32.459 31.823 0.408 0.000 1.123 390 V HN 0.827 nan 8.190 nan 0.000 0.464 391 G N 0.316 109.332 108.800 0.361 0.000 2.491 391 G HA2 0.331 4.293 3.960 0.003 0.000 0.218 391 G HA3 0.331 4.293 3.960 0.003 0.000 0.218 391 G C 0.963 175.855 174.900 -0.013 0.000 1.180 391 G CA 1.237 46.419 45.100 0.137 0.000 0.774 391 G HN 2.176 nan 8.290 nan 0.000 0.562 392 G N -1.221 107.681 108.800 0.170 0.000 2.353 392 G HA2 0.231 4.193 3.960 0.003 0.000 0.615 392 G HA3 0.231 4.193 3.960 0.003 0.000 0.615 392 G C -3.163 171.912 174.900 0.293 0.000 1.280 392 G CA -0.212 44.888 45.100 0.001 0.000 1.000 392 G HN 0.443 nan 8.290 nan 0.000 0.516 393 P HA 0.415 nan 4.420 nan 0.000 0.284 393 P C -0.627 176.826 177.300 0.254 0.000 1.292 393 P CA -0.026 63.334 63.100 0.434 0.000 0.800 393 P CB 0.901 32.880 31.700 0.464 0.000 1.188 394 D N -1.347 119.219 120.400 0.276 0.000 2.478 394 D HA -0.002 4.640 4.640 0.003 0.000 0.269 394 D C 1.175 177.475 176.300 -0.001 0.000 1.232 394 D CA -0.314 53.796 54.000 0.184 0.000 1.059 394 D CB -0.348 40.541 40.800 0.149 0.000 1.104 394 D HN 0.460 nan 8.370 nan 0.000 0.566 395 Q N -1.194 118.310 119.800 -0.493 0.000 2.515 395 Q HA -0.046 4.296 4.340 0.003 0.000 0.212 395 Q C -0.010 175.782 176.000 -0.348 0.000 0.970 395 Q CA 0.935 56.214 55.803 -0.875 0.000 0.941 395 Q CB -0.794 27.086 28.738 -1.430 0.000 0.998 395 Q HN 0.468 nan 8.270 nan 0.000 0.518 396 N N 0.781 119.395 118.700 -0.144 0.000 2.214 396 N HA 0.037 4.779 4.740 0.003 0.000 0.214 396 N C -0.814 174.733 175.510 0.062 0.000 1.132 396 N CA 0.061 53.086 53.050 -0.041 0.000 0.856 396 N CB 0.663 39.137 38.487 -0.021 0.000 1.020 396 N HN 0.136 nan 8.380 nan 0.000 0.509 397 D N 0.399 120.872 120.400 0.122 0.000 3.079 397 D HA -0.188 4.454 4.640 0.003 0.000 0.214 397 D C 0.021 176.494 176.300 0.288 0.000 1.145 397 D CA 1.080 55.232 54.000 0.254 0.000 0.958 397 D CB -0.761 40.187 40.800 0.246 0.000 1.117 397 D HN 0.430 nan 8.370 nan 0.000 0.416 398 K N 0.295 120.851 120.400 0.259 0.000 2.172 398 K HA 0.387 4.709 4.320 0.003 0.000 0.276 398 K C -0.834 176.035 176.600 0.448 0.000 1.013 398 K CA -0.485 55.971 56.287 0.280 0.000 0.913 398 K CB 0.716 33.322 32.500 0.176 0.000 1.055 398 K HN -0.082 nan 8.250 nan 0.000 0.461 399 F N 5.591 125.696 119.950 0.259 0.000 2.467 399 F HA 0.359 4.888 4.527 0.004 0.000 0.336 399 F C -1.183 174.653 175.800 0.059 0.000 1.123 399 F CA -0.914 57.275 58.000 0.315 0.000 0.964 399 F CB 0.913 40.141 39.000 0.380 0.000 1.136 399 F HN 0.338 nan 8.300 nan 0.000 0.447 400 L N 5.983 126.650 121.223 -0.927 0.000 2.272 400 L HA 0.249 4.591 4.340 0.003 0.000 0.284 400 L C -0.310 175.991 176.870 -0.947 0.000 1.045 400 L CA -0.577 53.715 54.840 -0.914 0.000 0.842 400 L CB 0.708 42.034 42.059 -1.221 0.000 1.224 400 L HN 0.516 nan 8.230 nan 0.000 0.430 401 D N 3.319 123.447 120.400 -0.453 0.000 2.545 401 D HA 0.074 4.716 4.640 0.003 0.000 0.227 401 D C -0.759 175.491 176.300 -0.084 0.000 1.150 401 D CA 0.231 54.173 54.000 -0.095 0.000 1.046 401 D CB 0.254 41.234 40.800 0.301 0.000 1.098 401 D HN 0.448 nan 8.370 nan 0.000 0.502 402 D N 0.175 120.466 120.400 -0.181 0.000 2.964 402 D HA 0.366 5.008 4.640 0.003 0.000 0.234 402 D C 0.662 176.941 176.300 -0.036 0.000 1.223 402 D CA -0.759 53.111 54.000 -0.215 0.000 0.889 402 D CB 1.620 42.250 40.800 -0.283 0.000 1.609 402 D HN 0.036 nan 8.370 nan 0.000 0.523 403 A N 3.738 126.593 122.820 0.057 0.000 2.024 403 A HA -0.191 4.131 4.320 0.003 0.000 0.220 403 A C 1.689 179.426 177.584 0.255 0.000 1.164 403 A CA 1.168 53.363 52.037 0.265 0.000 0.643 403 A CB -0.430 18.734 19.000 0.274 0.000 0.806 403 A HN 0.671 nan 8.150 nan 0.000 0.451 404 N N 0.204 118.918 118.700 0.022 0.000 2.331 404 N HA -0.060 4.682 4.740 0.003 0.000 0.180 404 N C 0.158 175.406 175.510 -0.438 0.000 1.019 404 N CA 0.576 53.559 53.050 -0.112 0.000 0.881 404 N CB -0.122 38.277 38.487 -0.147 0.000 0.972 404 N HN 0.502 nan 8.380 nan 0.000 0.435 405 Q N 1.441 121.081 119.800 -0.267 0.000 2.837 405 Q HA 0.040 4.382 4.340 0.003 0.000 0.235 405 Q C 0.354 176.274 176.000 -0.134 0.000 1.348 405 Q CA -0.228 55.422 55.803 -0.254 0.000 0.990 405 Q CB -0.251 28.361 28.738 -0.209 0.000 1.570 405 Q HN 0.399 nan 8.270 nan 0.000 0.575 406 Y N 0.543 120.795 120.300 -0.081 0.000 2.193 406 Y HA -0.318 4.234 4.550 0.003 0.000 0.285 406 Y C 2.375 178.030 175.900 -0.407 0.000 1.166 406 Y CA 1.383 59.394 58.100 -0.149 0.000 1.181 406 Y CB -0.585 37.914 38.460 0.065 0.000 0.976 406 Y HN 0.487 nan 8.280 nan 0.000 0.520 407 Q N -0.606 118.740 119.800 -0.757 0.000 2.152 407 Q HA -0.246 4.096 4.340 0.003 0.000 0.206 407 Q C 1.406 177.042 176.000 -0.607 0.000 0.985 407 Q CA 2.171 57.198 55.803 -1.293 0.000 0.863 407 Q CB -0.259 27.935 28.738 -0.907 0.000 0.904 407 Q HN 0.619 nan 8.270 nan 0.000 0.422 408 Y N -0.990 119.142 120.300 -0.280 0.000 2.343 408 Y HA 0.021 4.573 4.550 0.003 0.000 0.294 408 Y C 2.506 178.508 175.900 0.170 0.000 1.122 408 Y CA 1.346 59.398 58.100 -0.079 0.000 1.173 408 Y CB 0.004 38.257 38.460 -0.345 0.000 1.077 408 Y HN 0.265 nan 8.280 nan 0.000 0.542 409 T N -2.483 112.257 114.554 0.311 0.000 3.069 409 T HA 0.122 4.474 4.350 0.003 0.000 0.252 409 T C 0.427 175.385 174.700 0.431 0.000 1.053 409 T CA -0.228 62.121 62.100 0.416 0.000 0.964 409 T CB -0.007 69.089 68.868 0.379 0.000 1.005 409 T HN 0.170 nan 8.240 nan 0.000 0.532 410 E N 1.346 121.776 120.200 0.384 0.000 2.349 410 E HA 0.446 4.798 4.350 0.003 0.000 0.262 410 E C -0.292 176.501 176.600 0.322 0.000 1.088 410 E CA -0.776 55.873 56.400 0.414 0.000 0.899 410 E CB 1.259 31.203 29.700 0.406 0.000 1.044 410 E HN 0.325 nan 8.360 nan 0.000 0.420 411 V N -0.940 119.105 119.914 0.218 0.000 3.074 411 V HA 1.012 5.134 4.120 0.003 0.000 0.314 411 V C -0.735 175.292 176.094 -0.111 0.000 1.117 411 V CA -0.352 61.980 62.300 0.053 0.000 1.014 411 V CB 1.273 33.191 31.823 0.159 0.000 1.057 411 V HN 0.853 nan 8.190 nan 0.000 0.438 412 A N 1.013 123.698 122.820 -0.224 0.000 2.597 412 A HA 0.676 4.998 4.320 0.003 0.000 0.292 412 A C 0.109 177.843 177.584 0.249 0.000 1.057 412 A CA -0.432 51.593 52.037 -0.020 0.000 0.674 412 A CB 0.940 19.753 19.000 -0.311 0.000 1.278 412 A HN 1.022 nan 8.150 nan 0.000 0.416 413 L N 0.633 122.101 121.223 0.408 0.000 2.012 413 L HA -0.185 4.157 4.340 0.003 0.000 0.210 413 L C 2.436 179.656 176.870 0.584 0.000 1.073 413 L CA 2.174 57.357 54.840 0.573 0.000 0.748 413 L CB -0.490 41.923 42.059 0.590 0.000 0.891 413 L HN 0.998 nan 8.230 nan 0.000 0.431 414 D N -0.875 119.851 120.400 0.544 0.000 2.218 414 D HA -0.253 4.389 4.640 0.003 0.000 0.204 414 D C 1.965 178.676 176.300 0.685 0.000 0.976 414 D CA 1.302 55.717 54.000 0.691 0.000 0.853 414 D CB -0.262 40.959 40.800 0.701 0.000 0.939 414 D HN 0.303 nan 8.370 nan 0.000 0.481 415 Y N 1.513 122.007 120.300 0.323 0.000 2.133 415 Y HA -0.089 4.463 4.550 0.003 0.000 0.287 415 Y C 2.274 178.269 175.900 0.158 0.000 1.134 415 Y CA 1.031 59.243 58.100 0.188 0.000 1.133 415 Y CB -1.163 37.355 38.460 0.097 0.000 0.987 415 Y HN -0.001 nan 8.280 nan 0.000 0.502 416 N N -0.344 118.538 118.700 0.303 0.000 2.396 416 N HA -0.063 4.679 4.740 0.003 0.000 0.180 416 N C 1.876 177.655 175.510 0.448 0.000 1.028 416 N CA 0.895 54.077 53.050 0.219 0.000 0.893 416 N CB -0.311 38.131 38.487 -0.075 0.000 0.967 416 N HN 0.318 nan 8.380 nan 0.000 0.440 417 A N 0.269 123.414 122.820 0.542 0.000 1.865 417 A HA -0.062 4.259 4.320 0.003 0.000 0.217 417 A C 2.327 180.089 177.584 0.295 0.000 1.191 417 A CA 1.895 54.184 52.037 0.419 0.000 0.623 417 A CB -1.306 17.855 19.000 0.268 0.000 0.826 417 A HN 0.358 nan 8.150 nan 0.000 0.444 418 G N -0.690 108.283 108.800 0.290 0.000 2.443 418 G HA2 -0.050 3.912 3.960 0.003 0.000 0.219 418 G HA3 -0.050 3.912 3.960 0.003 0.000 0.219 418 G C 1.456 176.461 174.900 0.174 0.000 1.131 418 G CA 1.099 46.337 45.100 0.230 0.000 0.775 418 G HN 0.478 nan 8.290 nan 0.000 0.547 419 L N 0.831 122.159 121.223 0.175 0.000 2.027 419 L HA 0.032 4.374 4.340 0.003 0.000 0.206 419 L C 2.875 179.819 176.870 0.124 0.000 1.074 419 L CA 1.385 56.296 54.840 0.117 0.000 0.745 419 L CB -0.544 41.572 42.059 0.094 0.000 0.898 419 L HN 0.059 nan 8.230 nan 0.000 0.433 420 V N 0.292 120.330 119.914 0.207 0.000 2.287 420 V HA -0.249 3.873 4.120 0.003 0.000 0.248 420 V C 2.618 178.822 176.094 0.183 0.000 1.053 420 V CA 1.898 64.332 62.300 0.223 0.000 1.027 420 V CB -1.692 30.344 31.823 0.354 0.000 0.646 420 V HN 0.646 nan 8.190 nan 0.000 0.447 421 G N -0.868 108.058 108.800 0.210 0.000 2.421 421 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 421 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 421 G C 1.785 176.731 174.900 0.077 0.000 1.171 421 G CA 1.116 46.340 45.100 0.208 0.000 0.775 421 G HN 0.367 nan 8.290 nan 0.000 0.543 422 V N 0.588 120.520 119.914 0.030 0.000 2.515 422 V HA -0.006 4.116 4.120 0.003 0.000 0.250 422 V C 2.844 178.849 176.094 -0.148 0.000 1.058 422 V CA 1.419 63.685 62.300 -0.057 0.000 1.064 422 V CB -0.182 31.628 31.823 -0.021 0.000 0.675 422 V HN 0.405 nan 8.190 nan 0.000 0.461 423 L N -0.132 121.027 121.223 -0.107 0.000 2.093 423 L HA -0.054 4.288 4.340 0.003 0.000 0.208 423 L C 2.734 179.443 176.870 -0.268 0.000 1.085 423 L CA 1.435 56.187 54.840 -0.147 0.000 0.755 423 L CB -0.801 41.216 42.059 -0.069 0.000 0.904 423 L HN 0.404 nan 8.230 nan 0.000 0.435 424 A N 0.289 122.928 122.820 -0.302 0.000 1.933 424 A HA -0.103 4.219 4.320 0.003 0.000 0.218 424 A C 2.370 179.509 177.584 -0.742 0.000 1.175 424 A CA 1.658 53.425 52.037 -0.450 0.000 0.628 424 A CB -1.051 17.804 19.000 -0.243 0.000 0.814 424 A HN 0.438 nan 8.150 nan 0.000 0.444 425 G N -0.693 107.496 108.800 -1.018 0.000 2.403 425 G HA2 0.094 4.056 3.960 0.003 0.000 0.216 425 G HA3 0.094 4.056 3.960 0.003 0.000 0.216 425 G C 1.693 176.177 174.900 -0.693 0.000 1.154 425 G CA 1.164 45.428 45.100 -1.394 0.000 0.784 425 G HN 0.738 nan 8.290 nan 0.000 0.538 426 A N 0.809 123.320 122.820 -0.515 0.000 1.933 426 A HA 0.055 4.377 4.320 0.003 0.000 0.218 426 A C 2.361 179.655 177.584 -0.482 0.000 1.175 426 A CA 1.143 52.886 52.037 -0.490 0.000 0.628 426 A CB -0.333 18.282 19.000 -0.642 0.000 0.814 426 A HN 0.374 nan 8.150 nan 0.000 0.444 427 I N -0.522 119.822 120.570 -0.376 0.000 2.226 427 I HA -0.272 3.900 4.170 0.003 0.000 0.245 427 I C 2.547 178.504 176.117 -0.266 0.000 1.100 427 I CA 1.898 63.078 61.300 -0.200 0.000 1.374 427 I CB -0.213 37.680 38.000 -0.179 0.000 1.057 427 I HN 0.407 nan 8.210 nan 0.000 0.413 428 K N 0.984 121.118 120.400 -0.443 0.000 2.026 428 K HA -0.177 4.145 4.320 0.003 0.000 0.208 428 K C 2.030 178.253 176.600 -0.628 0.000 1.048 428 K CA 1.832 57.800 56.287 -0.531 0.000 0.929 428 K CB -0.116 31.966 32.500 -0.697 0.000 0.713 428 K HN 0.106 nan 8.250 nan 0.000 0.439 429 F N -0.647 118.961 119.950 -0.569 0.000 2.387 429 F HA 0.074 4.603 4.527 0.003 0.000 0.294 429 F C 1.315 176.773 175.800 -0.569 0.000 1.093 429 F CA 0.527 58.117 58.000 -0.683 0.000 1.420 429 F CB 0.147 38.495 39.000 -1.087 0.000 1.086 429 F HN -0.026 nan 8.300 nan 0.000 0.531 430 F N -0.330 119.659 119.950 0.066 0.000 2.678 430 F HA 0.540 5.069 4.527 0.003 0.000 0.305 430 F C 1.289 177.166 175.800 0.128 0.000 1.090 430 F CA -0.257 57.799 58.000 0.094 0.000 1.272 430 F CB -0.602 38.447 39.000 0.081 0.000 1.060 430 F HN -0.006 nan 8.300 nan 0.000 0.576 431 G N 0.000 108.889 108.800 0.148 0.000 5.446 431 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 431 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 431 G CA 0.000 45.179 45.100 0.132 0.000 0.502 431 G HN 0.000 nan 8.290 nan 0.000 0.925