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 1nqg_1_A DATA FIRST_RESID 6 DATA SEQUENCE DTLVVTANRF EQPRSTVLAP TTVVTRQDID RWQSTSVNDV LRRLPGVDIT DATA SEQUENCE QNGGSGQLSS IFIRGTNASH VLVLIDGVRL NLAGVSGSAD LSQFPIALVQ DATA SEQUENCE RVEYIRGPRS AVYGSDAIGG VVNIITTRDE PGTEISAGWG SNSYQNYDVS DATA SEQUENCE TQQQLGDKTR VTLLGDYAHT HGYDVVAYGN TGTQAQTDND GFLSKTLYGA DATA SEQUENCE LEHNFTDAWS GFVRGYGYDN RTNYDAXXXX XXXXXDTRKL YSQSWDAGLR DATA SEQUENCE YNGELIKSQL ITSYSHSKDY NYDPHXXXXD SSATLDEMKQ YTVQWANNVI DATA SEQUENCE VGHGSIGAGV DWQKQTTTPG TGYVEDGYDQ RNTGIYLTGL QQVGDFTFEG DATA SEQUENCE AARSDDNSQF GRHGTWQTSA GWEFIEGYRF IASYGTSYKA PNLGQLYGFY DATA SEQUENCE GNPNLDPEKS KQWEGAFEGL TAGVNWRISG YRNDVSDLID YDDHTLKYYN DATA SEQUENCE EGKARIKGVE ATANFDTGPL THTVSYDYVD ARNAITDTPL LRRAKQQVKY DATA SEQUENCE QLDWQLYDFD WGITYQYLGT RYDKDYSSYP YQTVKMGGVS LWDLAVAYPV DATA SEQUENCE TSHLTVRGKI ANLFDKDYET VYGYQTAGRE YTLSGSYTF 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.282 176.300 -0.030 0.000 2.045 6 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 6 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 7 T N -2.211 112.327 114.554 -0.027 0.000 3.129 7 T HA 0.395 4.741 4.350 -0.006 0.000 0.267 7 T C 0.047 174.734 174.700 -0.023 0.000 1.018 7 T CA -0.209 61.875 62.100 -0.026 0.000 0.903 7 T CB -0.361 68.490 68.868 -0.028 0.000 1.067 7 T HN 0.204 nan 8.240 nan 0.000 0.549 8 L N 0.952 122.164 121.223 -0.018 0.000 2.372 8 L HA 0.858 5.194 4.340 -0.006 0.000 0.273 8 L C -0.078 176.787 176.870 -0.007 0.000 0.989 8 L CA -1.950 52.884 54.840 -0.011 0.000 0.841 8 L CB 0.324 42.380 42.059 -0.006 0.000 1.225 8 L HN 0.049 nan 8.230 nan 0.000 0.414 9 V N 1.258 121.170 119.914 -0.004 0.000 3.556 9 V HA 0.673 4.789 4.120 -0.006 0.000 0.292 9 V C 0.658 176.761 176.094 0.014 0.000 1.030 9 V CA 0.023 62.323 62.300 0.001 0.000 1.009 9 V CB 1.579 33.402 31.823 -0.000 0.000 1.242 9 V HN 0.529 nan 8.190 nan 0.000 0.431 10 V N -1.105 118.818 119.914 0.016 0.000 3.103 10 V HA -0.016 4.100 4.120 -0.006 0.000 0.229 10 V C 2.400 178.519 176.094 0.042 0.000 1.304 10 V CA 1.467 63.782 62.300 0.025 0.000 1.298 10 V CB 0.328 32.153 31.823 0.004 0.000 1.093 10 V HN 1.101 nan 8.190 nan 0.000 0.489 11 T N 1.549 116.132 114.554 0.049 0.000 2.812 11 T HA -0.371 3.975 4.350 -0.006 0.000 0.261 11 T C 1.848 176.641 174.700 0.156 0.000 1.031 11 T CA 2.089 64.253 62.100 0.107 0.000 1.158 11 T CB -0.522 68.374 68.868 0.048 0.000 0.836 11 T HN 0.592 nan 8.240 nan 0.000 0.488 12 A N 2.298 125.167 122.820 0.081 0.000 1.902 12 A HA -0.120 4.196 4.320 -0.006 0.000 0.217 12 A C 1.887 179.485 177.584 0.022 0.000 1.181 12 A CA 1.730 53.804 52.037 0.061 0.000 0.623 12 A CB -0.493 18.524 19.000 0.029 0.000 0.818 12 A HN 0.880 nan 8.150 nan 0.000 0.443 13 N N -4.123 114.592 118.700 0.026 0.000 2.184 13 N HA 0.237 4.974 4.740 -0.006 0.000 0.234 13 N C 0.475 175.995 175.510 0.017 0.000 1.282 13 N CA 0.027 53.080 53.050 0.005 0.000 0.877 13 N CB 0.619 39.162 38.487 0.094 0.000 1.184 13 N HN 0.308 nan 8.380 nan 0.000 0.510 14 R N -1.478 118.996 120.500 -0.043 0.000 3.218 14 R HA -0.144 4.192 4.340 -0.006 0.000 0.397 14 R C -1.066 174.996 176.300 -0.397 0.000 0.440 14 R CA 1.290 57.263 56.100 -0.212 0.000 1.454 14 R CB -1.376 28.721 30.300 -0.339 0.000 1.907 14 R HN 0.204 nan 8.270 nan 0.000 0.306 15 F N 1.583 121.556 119.950 0.038 0.000 2.538 15 F HA 0.336 4.859 4.527 -0.006 0.000 0.325 15 F C 0.857 176.667 175.800 0.016 0.000 1.066 15 F CA -0.907 57.111 58.000 0.029 0.000 0.946 15 F CB 1.077 40.089 39.000 0.021 0.000 1.199 15 F HN -0.151 nan 8.300 nan 0.000 0.473 16 E N 2.036 122.352 120.200 0.193 0.000 2.568 16 E HA 0.036 4.382 4.350 -0.006 0.000 0.262 16 E C -0.479 176.176 176.600 0.092 0.000 0.961 16 E CA 0.375 56.835 56.400 0.100 0.000 0.945 16 E CB 0.457 30.196 29.700 0.066 0.000 0.924 16 E HN 0.522 nan 8.360 nan 0.000 0.467 17 Q N 2.015 121.850 119.800 0.058 0.000 2.472 17 Q HA 0.446 4.782 4.340 -0.006 0.000 0.281 17 Q C -3.023 172.989 176.000 0.020 0.000 0.997 17 Q CA -2.246 53.582 55.803 0.041 0.000 0.828 17 Q CB 2.129 30.897 28.738 0.050 0.000 1.443 17 Q HN 0.102 nan 8.270 nan 0.000 0.390 18 P HA 0.256 nan 4.420 nan 0.000 0.280 18 P C -0.212 177.079 177.300 -0.015 0.000 1.244 18 P CA -0.331 62.765 63.100 -0.007 0.000 0.784 18 P CB 0.859 32.552 31.700 -0.011 0.000 0.913 19 R N 1.579 122.065 120.500 -0.023 0.000 2.103 19 R HA -0.159 4.178 4.340 -0.006 0.000 0.242 19 R C 2.140 178.413 176.300 -0.045 0.000 1.142 19 R CA 2.238 58.318 56.100 -0.032 0.000 0.960 19 R CB -0.926 29.351 30.300 -0.037 0.000 0.858 19 R HN 0.606 nan 8.270 nan 0.000 0.439 20 S N -0.454 115.215 115.700 -0.051 0.000 2.440 20 S HA -0.171 4.295 4.470 -0.006 0.000 0.240 20 S C 1.824 176.387 174.600 -0.060 0.000 1.014 20 S CA 1.840 59.999 58.200 -0.068 0.000 0.980 20 S CB -0.343 62.816 63.200 -0.069 0.000 0.775 20 S HN 0.211 nan 8.310 nan 0.000 0.499 21 T N 1.045 115.576 114.554 -0.040 0.000 3.100 21 T HA 0.268 4.615 4.350 -0.006 0.000 0.253 21 T C 0.180 174.864 174.700 -0.028 0.000 1.118 21 T CA 0.072 62.155 62.100 -0.028 0.000 1.058 21 T CB -0.175 68.690 68.868 -0.006 0.000 0.953 21 T HN 0.241 nan 8.240 nan 0.000 0.515 22 V N 3.051 122.943 119.914 -0.037 0.000 2.368 22 V HA 0.258 4.374 4.120 -0.006 0.000 0.266 22 V C 1.248 177.304 176.094 -0.062 0.000 1.045 22 V CA -0.104 62.172 62.300 -0.038 0.000 0.899 22 V CB 1.123 32.925 31.823 -0.036 0.000 1.006 22 V HN 0.421 nan 8.190 nan 0.000 0.470 23 L N 3.675 124.860 121.223 -0.063 0.000 2.376 23 L HA 0.085 4.421 4.340 -0.006 0.000 0.219 23 L C 1.430 178.243 176.870 -0.095 0.000 1.133 23 L CA 0.712 55.499 54.840 -0.088 0.000 0.816 23 L CB -0.069 41.939 42.059 -0.085 0.000 0.933 23 L HN 0.768 nan 8.230 nan 0.000 0.449 24 A N -0.112 122.658 122.820 -0.083 0.000 2.293 24 A HA 0.529 4.846 4.320 -0.006 0.000 0.302 24 A C -2.349 175.173 177.584 -0.102 0.000 1.119 24 A CA -1.446 50.535 52.037 -0.093 0.000 0.823 24 A CB 0.100 19.046 19.000 -0.090 0.000 1.097 24 A HN -0.113 nan 8.150 nan 0.000 0.491 25 P HA 0.295 nan 4.420 nan 0.000 0.268 25 P C -0.222 176.978 177.300 -0.168 0.000 1.204 25 P CA 0.409 63.438 63.100 -0.118 0.000 0.768 25 P CB 0.958 32.593 31.700 -0.107 0.000 0.842 26 T N 0.621 115.087 114.554 -0.148 0.000 2.853 26 T HA 0.661 5.008 4.350 -0.006 0.000 0.311 26 T C -1.210 173.414 174.700 -0.126 0.000 1.307 26 T CA -0.424 61.572 62.100 -0.173 0.000 1.019 26 T CB 1.302 70.104 68.868 -0.110 0.000 1.264 26 T HN 0.178 nan 8.240 nan 0.000 0.497 27 T N 1.688 116.178 114.554 -0.107 0.000 2.916 27 T HA 0.692 5.038 4.350 -0.006 0.000 0.305 27 T C -1.370 173.358 174.700 0.046 0.000 1.119 27 T CA -0.551 61.543 62.100 -0.009 0.000 1.008 27 T CB 1.726 70.622 68.868 0.047 0.000 1.129 27 T HN 0.724 nan 8.240 nan 0.000 0.480 28 V N 2.547 122.489 119.914 0.047 0.000 2.686 28 V HA 0.661 4.777 4.120 -0.006 0.000 0.306 28 V C -0.802 175.309 176.094 0.028 0.000 1.065 28 V CA -0.688 61.630 62.300 0.031 0.000 0.894 28 V CB 2.160 33.981 31.823 -0.003 0.000 1.004 28 V HN 0.719 nan 8.190 nan 0.000 0.424 29 V N 3.592 123.515 119.914 0.015 0.000 2.540 29 V HA 0.687 4.803 4.120 -0.006 0.000 0.302 29 V C 0.337 176.375 176.094 -0.093 0.000 1.035 29 V CA -0.283 62.000 62.300 -0.028 0.000 0.873 29 V CB 2.290 34.137 31.823 0.040 0.000 0.992 29 V HN 1.051 nan 8.190 nan 0.000 0.428 30 T N 1.848 116.303 114.554 -0.166 0.000 2.922 30 T HA 0.444 4.791 4.350 -0.006 0.000 0.281 30 T C 0.871 175.452 174.700 -0.197 0.000 1.005 30 T CA -0.468 61.536 62.100 -0.160 0.000 0.982 30 T CB 1.553 70.330 68.868 -0.153 0.000 1.158 30 T HN 0.469 nan 8.240 nan 0.000 0.566 31 R N -0.082 120.324 120.500 -0.157 0.000 2.193 31 R HA 0.098 4.434 4.340 -0.006 0.000 0.213 31 R C 2.218 178.413 176.300 -0.175 0.000 1.055 31 R CA 1.645 57.657 56.100 -0.148 0.000 0.995 31 R CB -1.107 29.122 30.300 -0.118 0.000 0.893 31 R HN 0.848 nan 8.270 nan 0.000 0.459 32 Q N -0.012 119.674 119.800 -0.191 0.000 2.096 32 Q HA -0.109 4.227 4.340 -0.006 0.000 0.197 32 Q C 0.758 176.576 176.000 -0.304 0.000 0.964 32 Q CA 1.581 57.265 55.803 -0.198 0.000 0.838 32 Q CB -0.014 28.625 28.738 -0.165 0.000 0.906 32 Q HN 0.282 nan 8.270 nan 0.000 0.444 33 D N 1.019 121.158 120.400 -0.435 0.000 2.177 33 D HA -0.243 4.394 4.640 -0.006 0.000 0.189 33 D C 1.914 177.677 176.300 -0.895 0.000 1.002 33 D CA 1.768 55.258 54.000 -0.849 0.000 0.845 33 D CB -0.483 39.725 40.800 -0.987 0.000 0.960 33 D HN 0.353 nan 8.370 nan 0.000 0.447 34 I N 1.018 121.274 120.570 -0.525 0.000 2.194 34 I HA -0.264 3.902 4.170 -0.006 0.000 0.246 34 I C 1.734 177.810 176.117 -0.070 0.000 1.093 34 I CA 1.236 62.443 61.300 -0.156 0.000 1.355 34 I CB -0.226 37.735 38.000 -0.065 0.000 1.046 34 I HN -0.074 nan 8.210 nan 0.000 0.413 35 D N 0.242 120.567 120.400 -0.126 0.000 2.264 35 D HA -0.104 4.533 4.640 -0.006 0.000 0.208 35 D C 2.284 178.552 176.300 -0.052 0.000 0.966 35 D CA 0.844 54.804 54.000 -0.067 0.000 0.864 35 D CB -0.147 40.605 40.800 -0.080 0.000 0.933 35 D HN 0.289 nan 8.370 nan 0.000 0.499 36 R N -0.568 119.859 120.500 -0.121 0.000 2.080 36 R HA -0.035 4.302 4.340 -0.006 0.000 0.222 36 R C 1.886 178.246 176.300 0.100 0.000 1.107 36 R CA 0.517 56.574 56.100 -0.072 0.000 0.980 36 R CB 0.010 30.201 30.300 -0.181 0.000 0.879 36 R HN 0.208 nan 8.270 nan 0.000 0.439 37 W N 0.955 122.241 121.300 -0.024 0.000 2.465 37 W HA -0.016 4.641 4.660 -0.006 0.000 0.268 37 W C 0.659 177.169 176.519 -0.015 0.000 1.242 37 W CA 0.468 57.805 57.345 -0.014 0.000 1.248 37 W CB -0.331 29.119 29.460 -0.016 0.000 1.118 37 W HN 0.296 nan 8.180 nan 0.000 0.587 38 Q N -0.798 119.125 119.800 0.205 0.000 2.489 38 Q HA -0.179 4.158 4.340 -0.006 0.000 0.259 38 Q C 0.287 176.338 176.000 0.085 0.000 0.934 38 Q CA 0.568 56.436 55.803 0.108 0.000 1.131 38 Q CB -1.770 27.019 28.738 0.085 0.000 1.472 38 Q HN -0.036 nan 8.270 nan 0.000 0.560 39 S N 0.236 116.013 115.700 0.128 0.000 2.558 39 S HA 0.096 4.563 4.470 -0.006 0.000 0.291 39 S C 1.197 175.812 174.600 0.024 0.000 1.306 39 S CA 0.719 58.962 58.200 0.072 0.000 1.056 39 S CB 0.786 64.062 63.200 0.126 0.000 0.836 39 S HN 0.413 nan 8.310 nan 0.000 0.504 40 T N -1.920 112.621 114.554 -0.022 0.000 3.182 40 T HA 0.419 4.765 4.350 -0.006 0.000 0.277 40 T C 0.118 174.817 174.700 -0.001 0.000 1.013 40 T CA -0.093 61.987 62.100 -0.034 0.000 0.900 40 T CB -0.257 68.508 68.868 -0.171 0.000 1.098 40 T HN 0.668 nan 8.240 nan 0.000 0.543 41 S N -0.750 114.950 115.700 0.000 0.000 2.565 41 S HA 0.437 4.903 4.470 -0.006 0.000 0.274 41 S C 0.467 175.063 174.600 -0.007 0.000 1.144 41 S CA -0.543 57.657 58.200 0.001 0.000 0.849 41 S CB 1.241 64.424 63.200 -0.028 0.000 1.103 41 S HN -0.119 nan 8.310 nan 0.000 0.455 42 V N 2.302 122.210 119.914 -0.009 0.000 2.515 42 V HA -0.108 4.008 4.120 -0.006 0.000 0.250 42 V C 2.288 178.342 176.094 -0.067 0.000 1.058 42 V CA 1.999 64.277 62.300 -0.037 0.000 1.064 42 V CB -1.054 30.733 31.823 -0.060 0.000 0.675 42 V HN 0.865 nan 8.190 nan 0.000 0.461 43 N N 0.360 119.013 118.700 -0.077 0.000 2.289 43 N HA -0.173 4.564 4.740 -0.006 0.000 0.184 43 N C 1.615 177.072 175.510 -0.090 0.000 1.016 43 N CA 1.591 54.583 53.050 -0.096 0.000 0.872 43 N CB -0.376 38.054 38.487 -0.095 0.000 0.973 43 N HN 0.609 nan 8.380 nan 0.000 0.433 44 D N -0.031 120.327 120.400 -0.070 0.000 2.144 44 D HA -0.058 4.579 4.640 -0.006 0.000 0.200 44 D C 1.801 178.037 176.300 -0.106 0.000 0.978 44 D CA 0.558 54.508 54.000 -0.083 0.000 0.833 44 D CB 0.163 40.930 40.800 -0.056 0.000 0.961 44 D HN -0.055 nan 8.370 nan 0.000 0.470 45 V N 0.434 120.325 119.914 -0.038 0.000 2.283 45 V HA -0.174 3.942 4.120 -0.006 0.000 0.243 45 V C 2.568 178.631 176.094 -0.052 0.000 1.039 45 V CA 1.286 63.603 62.300 0.028 0.000 1.016 45 V CB -0.515 31.384 31.823 0.126 0.000 0.650 45 V HN 0.297 nan 8.190 nan 0.000 0.449 46 L N 0.615 121.784 121.223 -0.089 0.000 2.201 46 L HA -0.120 4.216 4.340 -0.006 0.000 0.212 46 L C 2.688 179.474 176.870 -0.140 0.000 1.105 46 L CA 1.445 56.200 54.840 -0.142 0.000 0.775 46 L CB -0.830 41.103 42.059 -0.209 0.000 0.913 46 L HN 0.393 nan 8.230 nan 0.000 0.440 47 R N 1.518 121.935 120.500 -0.139 0.000 2.193 47 R HA -0.157 4.179 4.340 -0.006 0.000 0.229 47 R C 1.894 178.106 176.300 -0.147 0.000 1.110 47 R CA 1.219 57.239 56.100 -0.132 0.000 0.988 47 R CB -0.259 29.961 30.300 -0.134 0.000 0.871 47 R HN 0.373 nan 8.270 nan 0.000 0.458 48 R N 0.507 120.892 120.500 -0.192 0.000 2.236 48 R HA 0.164 4.500 4.340 -0.006 0.000 0.208 48 R C 0.499 176.745 176.300 -0.089 0.000 1.036 48 R CA 0.420 56.389 56.100 -0.218 0.000 1.001 48 R CB -0.097 29.935 30.300 -0.447 0.000 0.896 48 R HN 0.192 nan 8.270 nan 0.000 0.464 49 L N 0.431 121.646 121.223 -0.014 0.000 2.365 49 L HA 0.477 4.814 4.340 -0.006 0.000 0.267 49 L C -2.351 174.600 176.870 0.133 0.000 1.033 49 L CA -2.900 52.000 54.840 0.100 0.000 0.802 49 L CB 0.486 42.672 42.059 0.213 0.000 1.267 49 L HN -0.346 nan 8.230 nan 0.000 0.457 50 P HA 0.114 nan 4.420 nan 0.000 0.269 50 P C 0.659 178.065 177.300 0.177 0.000 1.209 50 P CA 0.551 63.721 63.100 0.118 0.000 0.776 50 P CB 0.763 32.507 31.700 0.073 0.000 0.876 51 G N 0.678 109.547 108.800 0.115 0.000 2.184 51 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.264 51 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.264 51 G C -0.001 174.971 174.900 0.120 0.000 0.975 51 G CA -0.055 45.123 45.100 0.129 0.000 0.642 51 G HN 0.523 nan 8.290 nan 0.000 0.536 52 V N 1.117 121.081 119.914 0.083 0.000 2.407 52 V HA 0.574 4.690 4.120 -0.006 0.000 0.278 52 V C -0.431 175.665 176.094 0.003 0.000 1.037 52 V CA -0.538 61.771 62.300 0.015 0.000 0.900 52 V CB 1.813 33.601 31.823 -0.057 0.000 0.983 52 V HN 0.266 nan 8.190 nan 0.000 0.459 53 D N 4.989 125.413 120.400 0.040 0.000 2.454 53 D HA 0.482 5.118 4.640 -0.006 0.000 0.247 53 D C -0.776 175.600 176.300 0.127 0.000 1.129 53 D CA -0.166 53.871 54.000 0.061 0.000 0.877 53 D CB 1.157 41.999 40.800 0.071 0.000 1.082 53 D HN 0.386 nan 8.370 nan 0.000 0.537 54 I N 2.536 123.134 120.570 0.047 0.000 2.404 54 I HA 0.284 4.451 4.170 -0.006 0.000 0.293 54 I C 0.678 176.821 176.117 0.044 0.000 0.992 54 I CA -0.566 60.749 61.300 0.024 0.000 1.149 54 I CB 2.045 40.013 38.000 -0.054 0.000 1.315 54 I HN 0.255 nan 8.210 nan 0.000 0.446 55 T N 2.664 117.257 114.554 0.065 0.000 2.945 55 T HA 0.633 4.979 4.350 -0.006 0.000 0.286 55 T C -0.669 174.006 174.700 -0.042 0.000 1.025 55 T CA -0.738 61.395 62.100 0.055 0.000 1.039 55 T CB 2.396 71.349 68.868 0.141 0.000 1.068 55 T HN 0.637 nan 8.240 nan 0.000 0.497 56 Q N 0.428 120.186 119.800 -0.070 0.000 2.403 56 Q HA 0.261 4.598 4.340 -0.006 0.000 0.267 56 Q C -1.302 174.568 176.000 -0.217 0.000 0.991 56 Q CA -0.730 54.985 55.803 -0.148 0.000 0.906 56 Q CB 1.457 30.128 28.738 -0.112 0.000 1.422 56 Q HN 0.679 nan 8.270 nan 0.000 0.400 57 N N 2.101 120.555 118.700 -0.409 0.000 3.105 57 N HA 0.246 4.983 4.740 -0.006 0.000 0.309 57 N C 0.226 175.620 175.510 -0.194 0.000 1.291 57 N CA 1.299 53.916 53.050 -0.723 0.000 1.153 57 N CB 0.271 38.175 38.487 -0.971 0.000 1.447 57 N HN 0.817 nan 8.380 nan 0.000 0.555 58 G N -1.310 107.467 108.800 -0.039 0.000 2.445 58 G HA2 -0.108 3.849 3.960 -0.006 0.000 0.212 58 G HA3 -0.108 3.849 3.960 -0.006 0.000 0.212 58 G C 0.364 175.303 174.900 0.065 0.000 1.217 58 G CA -0.515 44.639 45.100 0.090 0.000 1.002 58 G HN 0.556 nan 8.290 nan 0.000 0.574 59 G N -0.350 108.507 108.800 0.094 0.000 2.514 59 G HA2 0.597 4.554 3.960 -0.006 0.000 0.245 59 G HA3 0.597 4.554 3.960 -0.006 0.000 0.245 59 G C 1.028 175.892 174.900 -0.059 0.000 1.488 59 G CA 1.446 46.614 45.100 0.112 0.000 1.063 59 G HN 2.190 nan 8.290 nan 0.000 0.557 60 S N -1.288 114.377 115.700 -0.057 0.000 2.560 60 S HA 0.397 4.863 4.470 -0.006 0.000 0.284 60 S C 1.528 175.870 174.600 -0.431 0.000 1.327 60 S CA 0.961 59.055 58.200 -0.177 0.000 1.055 60 S CB 0.480 63.669 63.200 -0.018 0.000 0.868 60 S HN 2.431 nan 8.310 nan 0.000 0.506 61 G N 2.231 110.540 108.800 -0.817 0.000 2.347 61 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.247 61 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.247 61 G C 0.062 174.667 174.900 -0.491 0.000 1.037 61 G CA 0.387 44.831 45.100 -1.094 0.000 0.622 61 G HN 0.887 nan 8.290 nan 0.000 0.521 62 Q N 1.065 120.664 119.800 -0.335 0.000 2.352 62 Q HA 0.497 4.833 4.340 -0.006 0.000 0.260 62 Q C 1.309 177.149 176.000 -0.266 0.000 0.976 62 Q CA -0.291 55.358 55.803 -0.256 0.000 0.881 62 Q CB 0.749 29.366 28.738 -0.203 0.000 1.235 62 Q HN 0.593 nan 8.270 nan 0.000 0.419 63 L N 1.734 122.793 121.223 -0.272 0.000 2.581 63 L HA -0.065 4.272 4.340 -0.006 0.000 0.299 63 L C 0.565 177.290 176.870 -0.241 0.000 1.261 63 L CA 0.612 55.301 54.840 -0.251 0.000 0.866 63 L CB -0.325 41.581 42.059 -0.256 0.000 1.113 63 L HN 0.788 nan 8.230 nan 0.000 0.514 64 S N 0.512 116.086 115.700 -0.210 0.000 2.596 64 S HA 0.695 5.162 4.470 -0.006 0.000 0.270 64 S C -0.963 173.511 174.600 -0.210 0.000 1.155 64 S CA -0.966 57.117 58.200 -0.195 0.000 0.827 64 S CB 2.094 65.189 63.200 -0.174 0.000 1.130 64 S HN 0.445 nan 8.310 nan 0.000 0.467 65 S N 0.525 116.087 115.700 -0.230 0.000 2.538 65 S HA 0.593 5.059 4.470 -0.006 0.000 0.288 65 S C -0.924 173.431 174.600 -0.410 0.000 1.108 65 S CA -0.735 57.237 58.200 -0.380 0.000 0.971 65 S CB 0.805 63.706 63.200 -0.498 0.000 1.041 65 S HN 0.652 nan 8.310 nan 0.000 0.483 66 I N 3.716 124.022 120.570 -0.439 0.000 2.337 66 I HA 0.340 4.506 4.170 -0.006 0.000 0.285 66 I C -1.330 174.603 176.117 -0.307 0.000 1.041 66 I CA -0.386 60.735 61.300 -0.298 0.000 1.199 66 I CB 0.249 38.108 38.000 -0.235 0.000 1.370 66 I HN 0.459 nan 8.210 nan 0.000 0.470 67 F N 6.560 126.461 119.950 -0.082 0.000 2.391 67 F HA 0.426 4.949 4.527 -0.006 0.000 0.359 67 F C 0.161 175.932 175.800 -0.049 0.000 1.122 67 F CA -0.949 57.012 58.000 -0.064 0.000 1.120 67 F CB 0.582 39.546 39.000 -0.059 0.000 1.142 67 F HN 0.175 nan 8.300 nan 0.000 0.483 68 I N 4.099 124.731 120.570 0.103 0.000 2.304 68 I HA 0.272 4.438 4.170 -0.006 0.000 0.291 68 I C 0.748 176.907 176.117 0.070 0.000 1.018 68 I CA -0.970 60.379 61.300 0.081 0.000 1.260 68 I CB 0.636 38.675 38.000 0.065 0.000 1.390 68 I HN 0.642 nan 8.210 nan 0.000 0.475 69 R N 4.411 124.958 120.500 0.078 0.000 3.333 69 R HA -0.236 4.100 4.340 -0.006 0.000 0.256 69 R C 1.115 177.470 176.300 0.091 0.000 1.010 69 R CA 0.608 56.761 56.100 0.087 0.000 0.680 69 R CB -1.641 28.617 30.300 -0.069 0.000 1.102 69 R HN 1.148 nan 8.270 nan 0.000 0.440 70 G N -1.377 107.469 108.800 0.076 0.000 2.205 70 G HA2 -0.397 3.560 3.960 -0.006 0.000 0.261 70 G HA3 -0.397 3.560 3.960 -0.006 0.000 0.261 70 G C 0.326 175.272 174.900 0.076 0.000 0.980 70 G CA 0.684 45.812 45.100 0.048 0.000 0.632 70 G HN 0.742 nan 8.290 nan 0.000 0.533 71 T N -0.467 114.158 114.554 0.118 0.000 2.849 71 T HA 0.543 4.890 4.350 -0.006 0.000 0.284 71 T C 0.653 175.451 174.700 0.164 0.000 1.004 71 T CA -0.229 61.965 62.100 0.158 0.000 1.021 71 T CB 1.185 70.161 68.868 0.180 0.000 1.013 71 T HN 0.226 nan 8.240 nan 0.000 0.527 72 N N 0.224 118.930 118.700 0.009 0.000 2.307 72 N HA 0.157 4.894 4.740 -0.006 0.000 0.230 72 N C 1.397 176.831 175.510 -0.126 0.000 1.297 72 N CA 0.314 53.297 53.050 -0.112 0.000 0.884 72 N CB 0.118 38.291 38.487 -0.523 0.000 1.115 72 N HN 0.882 nan 8.380 nan 0.000 0.436 73 A N 0.057 122.738 122.820 -0.232 0.000 2.209 73 A HA -0.073 4.244 4.320 -0.006 0.000 0.212 73 A C 1.598 179.011 177.584 -0.284 0.000 1.158 73 A CA 1.219 52.978 52.037 -0.463 0.000 0.742 73 A CB -0.384 18.152 19.000 -0.774 0.000 0.790 73 A HN 0.625 nan 8.150 nan 0.000 0.472 74 S N -2.025 113.532 115.700 -0.238 0.000 2.557 74 S HA 0.105 4.571 4.470 -0.006 0.000 0.223 74 S C 0.664 175.299 174.600 0.059 0.000 0.969 74 S CA -0.143 57.982 58.200 -0.124 0.000 0.927 74 S CB -0.786 62.341 63.200 -0.121 0.000 0.806 74 S HN 0.725 nan 8.310 nan 0.000 0.489 75 H N 0.448 119.455 119.070 -0.104 0.000 2.610 75 H HA 0.467 5.019 4.556 -0.006 0.000 0.302 75 H C -0.338 174.925 175.328 -0.109 0.000 1.063 75 H CA -0.271 55.717 56.048 -0.100 0.000 1.159 75 H CB 0.554 30.277 29.762 -0.064 0.000 1.427 75 H HN 0.249 nan 8.280 nan 0.000 0.553 76 V N 1.975 121.881 119.914 -0.012 0.000 2.540 76 V HA 0.214 4.331 4.120 -0.006 0.000 0.302 76 V C -0.932 175.100 176.094 -0.105 0.000 1.035 76 V CA -1.084 61.177 62.300 -0.066 0.000 0.873 76 V CB 1.778 33.547 31.823 -0.090 0.000 0.992 76 V HN 0.180 nan 8.190 nan 0.000 0.428 77 L N 8.068 129.216 121.223 -0.125 0.000 2.281 77 L HA 0.597 4.933 4.340 -0.006 0.000 0.285 77 L C -0.587 176.177 176.870 -0.177 0.000 1.074 77 L CA 0.465 55.210 54.840 -0.158 0.000 0.817 77 L CB 1.345 43.289 42.059 -0.193 0.000 1.168 77 L HN 0.490 nan 8.230 nan 0.000 0.434 78 V N 6.987 126.801 119.914 -0.167 0.000 2.370 78 V HA 0.428 4.544 4.120 -0.006 0.000 0.279 78 V C 0.123 176.113 176.094 -0.173 0.000 1.029 78 V CA -0.477 61.716 62.300 -0.178 0.000 0.870 78 V CB 1.179 32.901 31.823 -0.169 0.000 0.984 78 V HN 0.642 nan 8.190 nan 0.000 0.451 79 L N 5.590 126.697 121.223 -0.194 0.000 2.346 79 L HA 0.666 5.002 4.340 -0.006 0.000 0.274 79 L C -0.904 175.886 176.870 -0.134 0.000 1.007 79 L CA -0.828 53.918 54.840 -0.157 0.000 0.818 79 L CB 2.095 44.029 42.059 -0.208 0.000 1.284 79 L HN 0.336 nan 8.230 nan 0.000 0.424 80 I N 1.886 122.420 120.570 -0.059 0.000 2.355 80 I HA 0.239 4.406 4.170 -0.006 0.000 0.288 80 I C -0.045 176.103 176.117 0.051 0.000 0.999 80 I CA -0.223 61.062 61.300 -0.025 0.000 1.163 80 I CB 1.078 39.136 38.000 0.096 0.000 1.316 80 I HN 0.664 nan 8.210 nan 0.000 0.454 81 D N 5.544 125.955 120.400 0.019 0.000 2.811 81 D HA -0.196 4.441 4.640 -0.006 0.000 0.231 81 D C 1.266 177.598 176.300 0.053 0.000 1.157 81 D CA 1.639 55.664 54.000 0.042 0.000 0.716 81 D CB -0.782 40.084 40.800 0.110 0.000 1.077 81 D HN 1.146 nan 8.370 nan 0.000 0.428 82 G N -2.701 106.110 108.800 0.019 0.000 2.232 82 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.226 82 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.226 82 G C 0.244 175.176 174.900 0.053 0.000 0.996 82 G CA 0.071 45.196 45.100 0.042 0.000 0.626 82 G HN 0.606 nan 8.290 nan 0.000 0.509 83 V N 1.516 121.467 119.914 0.061 0.000 2.459 83 V HA 0.565 4.681 4.120 -0.006 0.000 0.295 83 V C 1.053 177.163 176.094 0.027 0.000 1.029 83 V CA -0.919 61.426 62.300 0.076 0.000 0.874 83 V CB 1.628 33.526 31.823 0.125 0.000 0.985 83 V HN 0.499 nan 8.190 nan 0.000 0.438 84 R N 2.984 123.489 120.500 0.009 0.000 2.486 84 R HA -0.058 4.279 4.340 -0.006 0.000 0.304 84 R C -0.072 176.222 176.300 -0.010 0.000 0.913 84 R CA -0.388 55.697 56.100 -0.026 0.000 1.124 84 R CB -0.023 30.268 30.300 -0.015 0.000 0.891 84 R HN 0.617 nan 8.270 nan 0.000 0.410 85 L N 6.104 127.309 121.223 -0.028 0.000 2.706 85 L HA -0.144 4.192 4.340 -0.006 0.000 0.282 85 L C 1.301 178.178 176.870 0.013 0.000 1.219 85 L CA 0.629 55.471 54.840 0.003 0.000 0.935 85 L CB 0.105 42.147 42.059 -0.028 0.000 1.204 85 L HN 0.842 nan 8.230 nan 0.000 0.491 86 N N 5.810 124.535 118.700 0.041 0.000 2.058 86 N HA -0.245 4.491 4.740 -0.006 0.000 0.191 86 N C 1.470 176.982 175.510 0.003 0.000 1.037 86 N CA 2.152 55.206 53.050 0.006 0.000 0.848 86 N CB -0.663 37.819 38.487 -0.010 0.000 1.021 86 N HN 0.770 nan 8.380 nan 0.000 0.422 87 L N 0.403 121.651 121.223 0.042 0.000 2.230 87 L HA -0.190 4.146 4.340 -0.006 0.000 0.217 87 L C 2.517 179.381 176.870 -0.010 0.000 1.090 87 L CA 1.565 56.421 54.840 0.027 0.000 0.771 87 L CB -0.657 41.453 42.059 0.085 0.000 0.892 87 L HN 0.340 nan 8.230 nan 0.000 0.438 88 A N -0.092 122.717 122.820 -0.019 0.000 2.119 88 A HA 0.081 4.397 4.320 -0.006 0.000 0.216 88 A C 2.364 179.924 177.584 -0.040 0.000 1.152 88 A CA 0.970 52.981 52.037 -0.043 0.000 0.708 88 A CB -0.696 18.271 19.000 -0.055 0.000 0.805 88 A HN 0.426 nan 8.150 nan 0.000 0.460 89 G N -0.088 108.694 108.800 -0.031 0.000 2.440 89 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.218 89 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.218 89 G C 1.473 176.361 174.900 -0.021 0.000 1.154 89 G CA 1.429 46.514 45.100 -0.025 0.000 0.767 89 G HN 0.293 nan 8.290 nan 0.000 0.552 90 V N 1.342 121.242 119.914 -0.023 0.000 2.255 90 V HA -0.138 3.979 4.120 -0.006 0.000 0.243 90 V C 3.156 179.237 176.094 -0.021 0.000 1.038 90 V CA 2.332 64.623 62.300 -0.015 0.000 1.008 90 V CB -0.460 31.353 31.823 -0.018 0.000 0.645 90 V HN 0.590 nan 8.190 nan 0.000 0.449 91 S N 0.383 116.063 115.700 -0.033 0.000 2.489 91 S HA 0.105 4.571 4.470 -0.006 0.000 0.228 91 S C 1.628 176.193 174.600 -0.058 0.000 0.995 91 S CA 0.893 59.068 58.200 -0.042 0.000 0.934 91 S CB -0.108 63.060 63.200 -0.054 0.000 0.771 91 S HN 1.413 nan 8.310 nan 0.000 0.522 92 G N 0.024 108.791 108.800 -0.054 0.000 2.246 92 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.273 92 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.273 92 G C -0.065 174.790 174.900 -0.075 0.000 1.055 92 G CA 0.410 45.473 45.100 -0.060 0.000 0.851 92 G HN 1.357 nan 8.290 nan 0.000 0.500 93 S N -1.348 114.303 115.700 -0.082 0.000 2.590 93 S HA 0.702 5.168 4.470 -0.006 0.000 0.286 93 S C 0.096 174.628 174.600 -0.114 0.000 1.147 93 S CA 0.596 58.732 58.200 -0.107 0.000 0.963 93 S CB 0.726 63.848 63.200 -0.130 0.000 1.124 93 S HN 1.972 nan 8.310 nan 0.000 0.458 94 A N 3.479 126.226 122.820 -0.123 0.000 2.524 94 A HA 0.466 4.783 4.320 -0.006 0.000 0.250 94 A C -0.066 177.430 177.584 -0.148 0.000 1.078 94 A CA 0.421 52.383 52.037 -0.125 0.000 0.761 94 A CB 0.009 18.929 19.000 -0.133 0.000 1.012 94 A HN 0.695 nan 8.150 nan 0.000 0.500 95 D N 2.718 123.047 120.400 -0.118 0.000 2.479 95 D HA 0.292 4.928 4.640 -0.006 0.000 0.246 95 D C -0.004 176.248 176.300 -0.079 0.000 1.336 95 D CA -0.400 53.526 54.000 -0.124 0.000 0.967 95 D CB 0.902 41.624 40.800 -0.130 0.000 1.275 95 D HN 0.324 nan 8.370 nan 0.000 0.577 96 L N 2.616 123.785 121.223 -0.090 0.000 2.591 96 L HA 0.022 4.358 4.340 -0.006 0.000 0.228 96 L C 2.266 179.121 176.870 -0.025 0.000 1.133 96 L CA 0.209 55.024 54.840 -0.042 0.000 0.880 96 L CB -0.011 41.986 42.059 -0.102 0.000 1.033 96 L HN 0.399 nan 8.230 nan 0.000 0.450 97 S N 0.092 115.740 115.700 -0.087 0.000 2.441 97 S HA -0.253 4.213 4.470 -0.006 0.000 0.242 97 S C 1.753 176.280 174.600 -0.122 0.000 1.018 97 S CA 1.483 59.599 58.200 -0.140 0.000 0.988 97 S CB -0.014 63.064 63.200 -0.203 0.000 0.778 97 S HN 0.504 nan 8.310 nan 0.000 0.498 98 Q N -0.970 118.834 119.800 0.007 0.000 2.281 98 Q HA 0.309 4.646 4.340 -0.006 0.000 0.215 98 Q C -0.269 175.808 176.000 0.129 0.000 0.867 98 Q CA -0.255 55.620 55.803 0.119 0.000 0.940 98 Q CB 0.172 29.034 28.738 0.206 0.000 1.111 98 Q HN 0.673 nan 8.270 nan 0.000 0.513 99 F N 3.725 123.640 119.950 -0.058 0.000 2.504 99 F HA 0.173 4.696 4.527 -0.006 0.000 0.369 99 F C -1.967 173.680 175.800 -0.255 0.000 1.082 99 F CA -2.038 55.821 58.000 -0.234 0.000 1.216 99 F CB 0.875 39.793 39.000 -0.137 0.000 1.108 99 F HN -0.139 nan 8.300 nan 0.000 0.554 100 P HA 0.035 nan 4.420 nan 0.000 0.271 100 P C 0.532 177.805 177.300 -0.045 0.000 1.233 100 P CA 0.017 62.899 63.100 -0.364 0.000 0.764 100 P CB 0.801 32.129 31.700 -0.620 0.000 0.825 101 I N 4.355 124.936 120.570 0.019 0.000 2.493 101 I HA -0.142 4.024 4.170 -0.006 0.000 0.254 101 I C 1.791 177.899 176.117 -0.014 0.000 1.160 101 I CA 1.191 62.517 61.300 0.042 0.000 1.445 101 I CB -0.789 37.228 38.000 0.028 0.000 1.086 101 I HN 0.350 nan 8.210 nan 0.000 0.433 102 A N -0.330 122.453 122.820 -0.062 0.000 2.225 102 A HA -0.061 4.255 4.320 -0.006 0.000 0.215 102 A C 1.801 179.298 177.584 -0.144 0.000 1.164 102 A CA 1.038 53.020 52.037 -0.092 0.000 0.710 102 A CB -0.651 18.291 19.000 -0.098 0.000 0.780 102 A HN 0.411 nan 8.150 nan 0.000 0.473 103 L N -0.965 120.173 121.223 -0.142 0.000 2.554 103 L HA 0.165 4.502 4.340 -0.006 0.000 0.225 103 L C 0.617 177.401 176.870 -0.144 0.000 1.104 103 L CA 0.480 55.188 54.840 -0.219 0.000 0.866 103 L CB -0.026 41.901 42.059 -0.219 0.000 1.047 103 L HN 0.085 nan 8.230 nan 0.000 0.468 104 V N 0.973 120.851 119.914 -0.061 0.000 2.470 104 V HA 0.067 4.184 4.120 -0.006 0.000 0.276 104 V C 1.040 177.067 176.094 -0.111 0.000 1.040 104 V CA -0.042 62.211 62.300 -0.079 0.000 1.008 104 V CB 1.193 32.983 31.823 -0.055 0.000 0.990 104 V HN 0.337 nan 8.190 nan 0.000 0.477 105 Q N 3.488 123.213 119.800 -0.125 0.000 2.391 105 Q HA 0.328 4.664 4.340 -0.006 0.000 0.243 105 Q C 0.730 176.666 176.000 -0.107 0.000 0.874 105 Q CA 0.351 56.080 55.803 -0.122 0.000 0.950 105 Q CB 0.911 29.570 28.738 -0.132 0.000 1.103 105 Q HN 0.747 nan 8.270 nan 0.000 0.544 106 R N -0.710 119.730 120.500 -0.100 0.000 2.664 106 R HA 0.563 4.899 4.340 -0.006 0.000 0.266 106 R C -1.888 174.364 176.300 -0.080 0.000 1.046 106 R CA -0.299 55.749 56.100 -0.086 0.000 0.885 106 R CB 1.522 31.776 30.300 -0.078 0.000 1.254 106 R HN -0.118 nan 8.270 nan 0.000 0.465 107 V N 1.904 121.783 119.914 -0.058 0.000 2.888 107 V HA 0.524 4.640 4.120 -0.006 0.000 0.309 107 V C -1.046 175.042 176.094 -0.009 0.000 1.114 107 V CA -0.799 61.472 62.300 -0.049 0.000 0.940 107 V CB 2.196 33.998 31.823 -0.034 0.000 1.021 107 V HN 0.786 nan 8.190 nan 0.000 0.426 108 E N 2.594 122.794 120.200 0.000 0.000 2.292 108 E HA 0.543 4.889 4.350 -0.006 0.000 0.272 108 E C -2.135 174.525 176.600 0.100 0.000 0.881 108 E CA -0.745 55.676 56.400 0.036 0.000 0.754 108 E CB 3.070 32.772 29.700 0.003 0.000 1.201 108 E HN 0.617 nan 8.360 nan 0.000 0.425 109 Y N 3.449 123.719 120.300 -0.050 0.000 2.396 109 Y HA 0.502 5.049 4.550 -0.006 0.000 0.332 109 Y C -1.906 173.967 175.900 -0.045 0.000 1.034 109 Y CA -1.103 56.963 58.100 -0.056 0.000 1.057 109 Y CB 0.859 39.291 38.460 -0.048 0.000 1.220 109 Y HN 0.485 nan 8.280 nan 0.000 0.440 110 I N 7.523 128.020 120.570 -0.121 0.000 2.439 110 I HA 0.489 4.656 4.170 -0.006 0.000 0.285 110 I C -0.449 175.526 176.117 -0.237 0.000 1.021 110 I CA -0.836 60.340 61.300 -0.207 0.000 1.091 110 I CB 1.769 39.728 38.000 -0.067 0.000 1.242 110 I HN 0.574 nan 8.210 nan 0.000 0.439 111 R N 3.570 123.866 120.500 -0.341 0.000 2.532 111 R HA 0.810 5.146 4.340 -0.006 0.000 0.272 111 R C 0.216 176.411 176.300 -0.176 0.000 1.032 111 R CA -0.372 55.580 56.100 -0.247 0.000 1.089 111 R CB 1.514 31.648 30.300 -0.277 0.000 1.098 111 R HN 0.878 nan 8.270 nan 0.000 0.526 112 G N 1.339 110.036 108.800 -0.171 0.000 2.603 112 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.686 112 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.686 112 G C -2.956 171.852 174.900 -0.154 0.000 1.286 112 G CA -1.324 43.664 45.100 -0.186 0.000 0.871 112 G HN 0.393 nan 8.290 nan 0.000 0.568 113 P HA 0.517 nan 4.420 nan 0.000 0.276 113 P C 0.034 177.270 177.300 -0.108 0.000 1.230 113 P CA 0.018 63.020 63.100 -0.163 0.000 0.776 113 P CB 0.787 32.350 31.700 -0.229 0.000 0.888 114 R N 1.358 121.823 120.500 -0.058 0.000 2.635 114 R HA 0.235 4.572 4.340 -0.006 0.000 0.393 114 R C 0.838 177.163 176.300 0.042 0.000 1.070 114 R CA 0.149 56.257 56.100 0.013 0.000 1.118 114 R CB -0.131 30.245 30.300 0.126 0.000 1.341 114 R HN 0.299 nan 8.270 nan 0.000 0.628 115 S N -0.291 115.407 115.700 -0.003 0.000 2.436 115 S HA -0.008 4.458 4.470 -0.006 0.000 0.228 115 S C 1.695 176.338 174.600 0.073 0.000 1.014 115 S CA 1.008 59.228 58.200 0.034 0.000 0.950 115 S CB 0.345 63.573 63.200 0.047 0.000 0.784 115 S HN 0.538 nan 8.310 nan 0.000 0.504 116 A N 0.332 123.176 122.820 0.040 0.000 2.239 116 A HA 0.162 4.479 4.320 -0.006 0.000 0.209 116 A C 1.681 179.215 177.584 -0.084 0.000 1.171 116 A CA 0.688 52.755 52.037 0.049 0.000 0.768 116 A CB -0.135 18.912 19.000 0.079 0.000 0.790 116 A HN 0.360 nan 8.150 nan 0.000 0.478 117 V N -3.211 116.573 119.914 -0.215 0.000 3.250 117 V HA 0.082 4.199 4.120 -0.006 0.000 0.240 117 V C 1.248 176.950 176.094 -0.653 0.000 1.275 117 V CA 0.695 62.622 62.300 -0.622 0.000 1.206 117 V CB -0.231 31.158 31.823 -0.723 0.000 0.976 117 V HN 0.624 nan 8.190 nan 0.000 0.467 118 Y N 0.254 120.449 120.300 -0.174 0.000 2.500 118 Y HA 0.561 5.107 4.550 -0.006 0.000 0.246 118 Y C 1.394 177.268 175.900 -0.043 0.000 1.146 118 Y CA 0.439 58.468 58.100 -0.117 0.000 1.230 118 Y CB 1.214 39.608 38.460 -0.109 0.000 1.214 118 Y HN 0.332 nan 8.280 nan 0.000 0.526 119 G N 0.689 109.572 108.800 0.138 0.000 2.584 119 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.229 119 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.229 119 G C -0.192 174.579 174.900 -0.215 0.000 1.320 119 G CA -0.320 44.861 45.100 0.135 0.000 0.891 119 G HN 0.333 nan 8.290 nan 0.000 0.573 120 S N 0.458 115.876 115.700 -0.469 0.000 2.568 120 S HA 0.432 4.899 4.470 -0.006 0.000 0.282 120 S C 1.105 175.436 174.600 -0.449 0.000 1.338 120 S CA 1.501 59.111 58.200 -0.983 0.000 1.045 120 S CB 0.300 63.133 63.200 -0.612 0.000 0.873 120 S HN 1.696 nan 8.310 nan 0.000 0.516 121 D N 0.228 120.357 120.400 -0.451 0.000 2.505 121 D HA -0.140 4.497 4.640 -0.006 0.000 0.175 121 D C 0.167 176.342 176.300 -0.208 0.000 0.932 121 D CA 1.413 55.262 54.000 -0.252 0.000 1.006 121 D CB -1.873 38.828 40.800 -0.165 0.000 1.060 121 D HN 0.818 nan 8.370 nan 0.000 0.471 122 A N 0.773 123.464 122.820 -0.215 0.000 2.990 122 A HA 0.563 4.880 4.320 -0.006 0.000 0.282 122 A C 1.354 178.839 177.584 -0.164 0.000 1.688 122 A CA -0.166 51.781 52.037 -0.150 0.000 1.391 122 A CB -0.643 18.305 19.000 -0.087 0.000 1.112 122 A HN 0.339 nan 8.150 nan 0.000 0.588 123 I N 0.578 121.046 120.570 -0.171 0.000 3.196 123 I HA 0.079 4.245 4.170 -0.006 0.000 0.248 123 I C 2.539 178.568 176.117 -0.148 0.000 1.105 123 I CA 0.928 62.112 61.300 -0.193 0.000 1.482 123 I CB -0.516 37.318 38.000 -0.277 0.000 1.400 123 I HN 0.557 nan 8.210 nan 0.000 0.464 124 G N 0.559 109.305 108.800 -0.091 0.000 2.421 124 G HA2 0.214 4.170 3.960 -0.006 0.000 0.216 124 G HA3 0.214 4.170 3.960 -0.006 0.000 0.216 124 G C 0.742 175.590 174.900 -0.087 0.000 1.171 124 G CA 1.091 46.141 45.100 -0.083 0.000 0.775 124 G HN 0.573 nan 8.290 nan 0.000 0.543 125 G N -2.401 106.372 108.800 -0.046 0.000 2.323 125 G HA2 0.420 4.376 3.960 -0.006 0.000 0.291 125 G HA3 0.420 4.376 3.960 -0.006 0.000 0.291 125 G C -2.004 172.896 174.900 0.001 0.000 1.278 125 G CA -0.021 45.067 45.100 -0.021 0.000 0.860 125 G HN 0.544 nan 8.290 nan 0.000 0.504 126 V N -0.737 119.199 119.914 0.036 0.000 2.864 126 V HA 0.791 4.908 4.120 -0.006 0.000 0.314 126 V C -0.509 175.602 176.094 0.027 0.000 1.073 126 V CA -0.689 61.590 62.300 -0.035 0.000 0.956 126 V CB 2.022 33.769 31.823 -0.127 0.000 1.023 126 V HN 0.790 nan 8.190 nan 0.000 0.435 127 V N 3.014 122.868 119.914 -0.099 0.000 2.482 127 V HA 0.484 4.600 4.120 -0.006 0.000 0.295 127 V C -0.725 175.279 176.094 -0.151 0.000 1.026 127 V CA -0.638 61.595 62.300 -0.110 0.000 0.856 127 V CB 1.829 33.520 31.823 -0.220 0.000 1.001 127 V HN 0.856 nan 8.190 nan 0.000 0.424 128 N N 5.014 123.647 118.700 -0.112 0.000 2.479 128 N HA 0.486 5.223 4.740 -0.006 0.000 0.261 128 N C -0.934 174.499 175.510 -0.128 0.000 0.979 128 N CA -0.378 52.594 53.050 -0.131 0.000 0.930 128 N CB 1.171 39.595 38.487 -0.104 0.000 1.172 128 N HN 0.628 nan 8.380 nan 0.000 0.499 129 I N 4.618 125.083 120.570 -0.176 0.000 2.301 129 I HA 0.293 4.460 4.170 -0.006 0.000 0.292 129 I C 0.100 176.127 176.117 -0.150 0.000 1.046 129 I CA -0.464 60.713 61.300 -0.205 0.000 1.282 129 I CB 0.583 38.360 38.000 -0.372 0.000 1.409 129 I HN 0.357 nan 8.210 nan 0.000 0.484 130 I N 5.686 126.188 120.570 -0.115 0.000 2.353 130 I HA 0.169 4.335 4.170 -0.006 0.000 0.293 130 I C 1.189 177.247 176.117 -0.099 0.000 0.992 130 I CA -0.112 61.136 61.300 -0.086 0.000 1.268 130 I CB 1.675 39.630 38.000 -0.074 0.000 1.387 130 I HN 0.588 nan 8.210 nan 0.000 0.478 131 T N -0.753 113.750 114.554 -0.085 0.000 3.054 131 T HA 0.166 4.512 4.350 -0.006 0.000 0.255 131 T C 0.586 175.183 174.700 -0.173 0.000 1.035 131 T CA -0.152 61.856 62.100 -0.152 0.000 0.941 131 T CB -0.094 68.686 68.868 -0.146 0.000 1.026 131 T HN 0.466 nan 8.240 nan 0.000 0.533 132 T N 3.662 118.160 114.554 -0.093 0.000 2.829 132 T HA 0.627 4.974 4.350 -0.006 0.000 0.282 132 T C -0.267 174.386 174.700 -0.078 0.000 0.990 132 T CA -0.841 61.222 62.100 -0.062 0.000 1.028 132 T CB 1.233 70.067 68.868 -0.058 0.000 0.951 132 T HN 0.547 nan 8.240 nan 0.000 0.460 133 R N 1.509 121.970 120.500 -0.066 0.000 2.771 133 R HA 0.543 4.879 4.340 -0.006 0.000 0.274 133 R C -1.880 174.393 176.300 -0.045 0.000 0.987 133 R CA -0.910 55.152 56.100 -0.064 0.000 0.908 133 R CB 1.601 31.854 30.300 -0.079 0.000 1.213 133 R HN 0.401 nan 8.270 nan 0.000 0.468 134 D N 1.530 121.903 120.400 -0.045 0.000 2.477 134 D HA 0.198 4.834 4.640 -0.006 0.000 0.239 134 D C -1.156 175.120 176.300 -0.040 0.000 1.102 134 D CA -0.111 53.867 54.000 -0.036 0.000 0.901 134 D CB 0.966 41.746 40.800 -0.033 0.000 1.026 134 D HN 0.597 nan 8.370 nan 0.000 0.515 135 E N 3.751 123.928 120.200 -0.040 0.000 2.712 135 E HA 0.311 4.657 4.350 -0.006 0.000 0.372 135 E C -2.884 173.691 176.600 -0.042 0.000 1.058 135 E CA -1.446 54.928 56.400 -0.043 0.000 0.747 135 E CB 1.048 30.718 29.700 -0.051 0.000 1.596 135 E HN 0.156 nan 8.360 nan 0.000 0.380 136 P HA 0.594 nan 4.420 nan 0.000 0.272 136 P C 0.067 177.331 177.300 -0.061 0.000 1.223 136 P CA 0.472 63.545 63.100 -0.045 0.000 0.784 136 P CB 1.173 32.849 31.700 -0.041 0.000 0.923 137 G N -0.046 108.706 108.800 -0.080 0.000 2.408 137 G HA2 0.277 4.233 3.960 -0.006 0.000 0.682 137 G HA3 0.277 4.233 3.960 -0.006 0.000 0.682 137 G C -0.957 173.863 174.900 -0.132 0.000 1.303 137 G CA -0.267 44.759 45.100 -0.124 0.000 0.966 137 G HN 0.789 nan 8.290 nan 0.000 0.560 138 T N -2.131 112.294 114.554 -0.215 0.000 2.893 138 T HA 0.792 5.139 4.350 -0.006 0.000 0.291 138 T C -0.638 174.053 174.700 -0.014 0.000 1.028 138 T CA 0.232 62.234 62.100 -0.163 0.000 0.995 138 T CB 2.421 71.106 68.868 -0.306 0.000 1.051 138 T HN 1.181 nan 8.240 nan 0.000 0.470 139 E N 2.637 122.910 120.200 0.122 0.000 2.308 139 E HA 0.560 4.906 4.350 -0.006 0.000 0.275 139 E C -1.474 175.255 176.600 0.216 0.000 0.890 139 E CA -0.877 55.648 56.400 0.207 0.000 0.754 139 E CB 1.881 31.633 29.700 0.086 0.000 1.207 139 E HN 0.736 nan 8.360 nan 0.000 0.426 140 I N 3.072 123.795 120.570 0.256 0.000 2.433 140 I HA 0.433 4.599 4.170 -0.006 0.000 0.292 140 I C -0.548 175.636 176.117 0.112 0.000 1.001 140 I CA -0.458 60.936 61.300 0.156 0.000 1.119 140 I CB 1.861 39.920 38.000 0.099 0.000 1.289 140 I HN 0.579 nan 8.210 nan 0.000 0.438 141 S N 3.925 119.664 115.700 0.066 0.000 2.643 141 S HA 0.988 5.454 4.470 -0.006 0.000 0.270 141 S C -0.885 173.708 174.600 -0.011 0.000 1.166 141 S CA -0.773 57.447 58.200 0.035 0.000 0.815 141 S CB 2.509 65.729 63.200 0.033 0.000 1.139 141 S HN 1.013 nan 8.310 nan 0.000 0.472 142 A N -0.631 122.138 122.820 -0.085 0.000 2.415 142 A HA 0.908 5.225 4.320 -0.006 0.000 0.294 142 A C -0.444 176.906 177.584 -0.391 0.000 1.019 142 A CA -0.288 51.618 52.037 -0.219 0.000 0.603 142 A CB 0.311 19.170 19.000 -0.235 0.000 1.382 142 A HN 2.209 nan 8.150 nan 0.000 0.483 143 G N -1.564 106.865 108.800 -0.619 0.000 2.649 143 G HA2 0.641 4.598 3.960 -0.006 0.000 0.290 143 G HA3 0.641 4.598 3.960 -0.006 0.000 0.290 143 G C -1.876 172.590 174.900 -0.724 0.000 1.426 143 G CA -0.400 44.370 45.100 -0.550 0.000 0.794 143 G HN 0.878 nan 8.290 nan 0.000 0.483 144 W N -0.338 121.024 121.300 0.104 0.000 3.022 144 W HA 0.686 5.343 4.660 -0.006 0.000 0.335 144 W C 0.095 176.753 176.519 0.232 0.000 1.133 144 W CA -0.546 56.848 57.345 0.081 0.000 1.219 144 W CB 2.389 31.878 29.460 0.048 0.000 1.409 144 W HN 1.055 nan 8.180 nan 0.000 0.507 145 G N -0.077 109.005 108.800 0.470 0.000 2.600 145 G HA2 0.277 4.233 3.960 -0.006 0.000 0.293 145 G HA3 0.277 4.233 3.960 -0.006 0.000 0.293 145 G C -0.688 174.398 174.900 0.309 0.000 1.408 145 G CA -0.681 44.660 45.100 0.401 0.000 0.782 145 G HN 0.121 nan 8.290 nan 0.000 0.482 146 S N -0.052 115.808 115.700 0.266 0.000 3.188 146 S HA 0.121 4.587 4.470 -0.006 0.000 0.257 146 S C 0.455 175.168 174.600 0.187 0.000 1.163 146 S CA 0.300 58.642 58.200 0.235 0.000 1.259 146 S CB -0.817 62.522 63.200 0.231 0.000 0.995 146 S HN 0.515 nan 8.310 nan 0.000 0.474 147 N N 0.372 119.190 118.700 0.197 0.000 2.898 147 N HA -0.011 4.725 4.740 -0.006 0.000 0.203 147 N C 0.022 175.616 175.510 0.140 0.000 1.276 147 N CA 0.352 53.514 53.050 0.186 0.000 1.743 147 N CB 0.349 38.966 38.487 0.217 0.000 1.505 147 N HN 0.244 nan 8.380 nan 0.000 0.636 148 S N -0.670 115.103 115.700 0.121 0.000 3.476 148 S HA -0.320 4.146 4.470 -0.006 0.000 0.309 148 S C 0.105 174.681 174.600 -0.040 0.000 1.222 148 S CA 0.548 58.765 58.200 0.027 0.000 0.922 148 S CB -2.127 60.951 63.200 -0.202 0.000 1.023 148 S HN 0.578 nan 8.310 nan 0.000 0.591 149 Y N 2.506 122.778 120.300 -0.046 0.000 2.717 149 Y HA 0.480 5.027 4.550 -0.006 0.000 0.330 149 Y C 0.230 176.014 175.900 -0.194 0.000 1.217 149 Y CA 0.842 58.878 58.100 -0.106 0.000 1.506 149 Y CB 0.368 38.818 38.460 -0.016 0.000 1.268 149 Y HN 0.662 nan 8.280 nan 0.000 0.561 150 Q N 5.882 124.980 119.800 -1.170 0.000 2.379 150 Q HA 0.394 4.731 4.340 -0.006 0.000 0.278 150 Q C -1.866 173.477 176.000 -1.095 0.000 1.068 150 Q CA -0.974 54.217 55.803 -1.020 0.000 0.816 150 Q CB 1.898 30.270 28.738 -0.610 0.000 1.387 150 Q HN 0.923 nan 8.270 nan 0.000 0.413 151 N N 1.741 119.937 118.700 -0.839 0.000 2.504 151 N HA 0.355 5.092 4.740 -0.006 0.000 0.268 151 N C -2.073 173.239 175.510 -0.331 0.000 1.184 151 N CA -0.078 52.643 53.050 -0.547 0.000 0.875 151 N CB 1.941 40.182 38.487 -0.409 0.000 1.630 151 N HN 0.592 nan 8.380 nan 0.000 0.486 152 Y N -0.286 119.933 120.300 -0.135 0.000 2.592 152 Y HA 0.696 5.243 4.550 -0.006 0.000 0.334 152 Y C -1.853 174.016 175.900 -0.051 0.000 1.136 152 Y CA -0.962 57.053 58.100 -0.142 0.000 1.042 152 Y CB 1.426 39.776 38.460 -0.183 0.000 1.325 152 Y HN 0.424 nan 8.280 nan 0.000 0.457 153 D N 0.864 121.372 120.400 0.179 0.000 2.787 153 D HA 0.478 5.114 4.640 -0.006 0.000 0.215 153 D C -2.207 174.149 176.300 0.093 0.000 1.246 153 D CA -0.160 53.903 54.000 0.104 0.000 0.798 153 D CB 2.651 43.470 40.800 0.031 0.000 1.649 153 D HN 0.592 nan 8.370 nan 0.000 0.507 154 V N 2.059 122.025 119.914 0.087 0.000 2.588 154 V HA 0.731 4.847 4.120 -0.006 0.000 0.304 154 V C -0.331 175.801 176.094 0.064 0.000 1.042 154 V CA -0.500 61.850 62.300 0.084 0.000 0.877 154 V CB 1.739 33.613 31.823 0.085 0.000 0.996 154 V HN 0.604 nan 8.190 nan 0.000 0.425 155 S N 3.114 118.849 115.700 0.058 0.000 2.549 155 S HA 0.874 5.341 4.470 -0.006 0.000 0.280 155 S C -0.878 173.731 174.600 0.015 0.000 1.109 155 S CA -0.200 58.017 58.200 0.029 0.000 0.905 155 S CB 2.095 65.297 63.200 0.004 0.000 1.081 155 S HN 1.041 nan 8.310 nan 0.000 0.477 156 T N 2.129 116.686 114.554 0.005 0.000 3.087 156 T HA 0.430 4.776 4.350 -0.006 0.000 0.351 156 T C -2.117 172.578 174.700 -0.009 0.000 1.520 156 T CA -0.466 61.621 62.100 -0.022 0.000 1.111 156 T CB 1.641 70.485 68.868 -0.039 0.000 1.353 156 T HN 0.803 nan 8.240 nan 0.000 0.481 157 Q N 3.293 123.077 119.800 -0.026 0.000 2.337 157 Q HA 0.723 5.059 4.340 -0.006 0.000 0.270 157 Q C -1.392 174.593 176.000 -0.025 0.000 1.043 157 Q CA -0.604 55.193 55.803 -0.010 0.000 0.794 157 Q CB 1.480 30.211 28.738 -0.011 0.000 1.281 157 Q HN 0.752 nan 8.270 nan 0.000 0.446 158 Q N 1.970 121.762 119.800 -0.012 0.000 2.590 158 Q HA 0.376 4.713 4.340 -0.006 0.000 0.295 158 Q C -1.112 174.882 176.000 -0.010 0.000 0.973 158 Q CA -1.185 54.605 55.803 -0.022 0.000 0.768 158 Q CB 1.322 30.042 28.738 -0.029 0.000 1.479 158 Q HN 0.571 nan 8.270 nan 0.000 0.419 159 Q N 0.705 120.496 119.800 -0.016 0.000 2.259 159 Q HA 0.353 4.689 4.340 -0.006 0.000 0.246 159 Q C -0.669 175.329 176.000 -0.004 0.000 0.920 159 Q CA -0.326 55.470 55.803 -0.013 0.000 0.895 159 Q CB 1.029 29.755 28.738 -0.019 0.000 1.220 159 Q HN 0.354 nan 8.270 nan 0.000 0.439 160 L N 1.876 123.100 121.223 0.002 0.000 2.892 160 L HA 0.348 4.684 4.340 -0.006 0.000 0.251 160 L C 0.299 177.175 176.870 0.010 0.000 1.339 160 L CA 0.575 55.423 54.840 0.013 0.000 0.900 160 L CB 0.110 42.188 42.059 0.031 0.000 1.246 160 L HN 0.849 nan 8.230 nan 0.000 0.524 161 G N 0.232 109.033 108.800 0.001 0.000 2.757 161 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.638 161 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.638 161 G C -0.838 174.051 174.900 -0.018 0.000 1.344 161 G CA -0.809 44.291 45.100 0.000 0.000 0.855 161 G HN 0.320 nan 8.290 nan 0.000 0.537 162 D N 1.809 122.200 120.400 -0.016 0.000 2.581 162 D HA 0.254 4.890 4.640 -0.006 0.000 0.238 162 D C 1.491 177.731 176.300 -0.100 0.000 1.145 162 D CA 1.231 55.209 54.000 -0.037 0.000 0.866 162 D CB 0.317 41.110 40.800 -0.011 0.000 1.151 162 D HN 1.076 nan 8.370 nan 0.000 0.500 163 K N -1.146 119.164 120.400 -0.149 0.000 3.610 163 K HA -0.176 4.140 4.320 -0.006 0.000 0.283 163 K C -0.153 176.177 176.600 -0.450 0.000 1.210 163 K CA 1.039 57.135 56.287 -0.319 0.000 1.026 163 K CB -2.173 30.072 32.500 -0.425 0.000 1.295 163 K HN 0.414 nan 8.250 nan 0.000 0.468 164 T N 2.174 116.589 114.554 -0.233 0.000 2.807 164 T HA 0.491 4.837 4.350 -0.006 0.000 0.279 164 T C -0.351 174.325 174.700 -0.039 0.000 0.993 164 T CA -0.860 61.170 62.100 -0.117 0.000 0.970 164 T CB 1.523 70.410 68.868 0.033 0.000 0.950 164 T HN 0.358 nan 8.240 nan 0.000 0.441 165 R N 0.845 121.340 120.500 -0.009 0.000 2.854 165 R HA 0.896 5.233 4.340 -0.006 0.000 0.271 165 R C -1.595 174.734 176.300 0.048 0.000 0.996 165 R CA -0.957 55.150 56.100 0.012 0.000 0.961 165 R CB 1.217 31.516 30.300 -0.001 0.000 1.182 165 R HN 0.320 nan 8.270 nan 0.000 0.479 166 V N 0.864 120.804 119.914 0.045 0.000 2.735 166 V HA 0.528 4.645 4.120 -0.006 0.000 0.310 166 V C -0.550 175.585 176.094 0.067 0.000 1.061 166 V CA -0.694 61.645 62.300 0.064 0.000 0.913 166 V CB 2.234 34.090 31.823 0.055 0.000 1.005 166 V HN 0.933 nan 8.190 nan 0.000 0.428 167 T N 5.318 119.931 114.554 0.099 0.000 2.861 167 T HA 0.768 5.114 4.350 -0.006 0.000 0.287 167 T C -0.837 173.953 174.700 0.149 0.000 1.003 167 T CA -0.433 61.740 62.100 0.121 0.000 0.977 167 T CB 1.377 70.349 68.868 0.174 0.000 0.996 167 T HN 0.411 nan 8.240 nan 0.000 0.448 168 L N 3.708 125.007 121.223 0.127 0.000 2.431 168 L HA 0.744 5.080 4.340 -0.006 0.000 0.266 168 L C -1.580 175.364 176.870 0.124 0.000 0.978 168 L CA -1.193 53.726 54.840 0.131 0.000 0.822 168 L CB 2.262 44.370 42.059 0.083 0.000 1.310 168 L HN 0.343 nan 8.230 nan 0.000 0.409 169 L N 2.065 123.380 121.223 0.153 0.000 2.565 169 L HA 0.867 5.203 4.340 -0.006 0.000 0.261 169 L C -1.086 175.846 176.870 0.104 0.000 0.932 169 L CA -0.008 54.891 54.840 0.099 0.000 0.878 169 L CB 1.772 43.849 42.059 0.031 0.000 1.333 169 L HN 0.577 nan 8.230 nan 0.000 0.409 170 G N 2.474 111.322 108.800 0.079 0.000 2.519 170 G HA2 0.670 4.626 3.960 -0.006 0.000 0.307 170 G HA3 0.670 4.626 3.960 -0.006 0.000 0.307 170 G C -1.883 173.058 174.900 0.068 0.000 1.266 170 G CA -0.293 44.858 45.100 0.085 0.000 0.970 170 G HN 0.763 nan 8.290 nan 0.000 0.481 171 D N -0.707 119.727 120.400 0.057 0.000 2.878 171 D HA 0.263 4.899 4.640 -0.006 0.000 0.211 171 D C -2.141 174.157 176.300 -0.003 0.000 1.271 171 D CA -0.431 53.579 54.000 0.017 0.000 0.845 171 D CB 2.403 43.183 40.800 -0.034 0.000 1.679 171 D HN 0.439 nan 8.370 nan 0.000 0.536 172 Y N 2.179 122.299 120.300 -0.299 0.000 2.331 172 Y HA 0.646 5.193 4.550 -0.006 0.000 0.326 172 Y C -1.912 173.669 175.900 -0.532 0.000 1.020 172 Y CA -0.445 57.410 58.100 -0.408 0.000 1.136 172 Y CB 1.397 39.535 38.460 -0.537 0.000 1.157 172 Y HN 0.474 nan 8.280 nan 0.000 0.444 173 A N 6.179 128.543 122.820 -0.761 0.000 2.414 173 A HA 0.700 5.017 4.320 -0.006 0.000 0.306 173 A C -1.830 175.334 177.584 -0.700 0.000 1.054 173 A CA -0.534 51.118 52.037 -0.641 0.000 0.724 173 A CB 1.054 19.907 19.000 -0.244 0.000 1.267 173 A HN 1.017 nan 8.150 nan 0.000 0.418 174 H N -0.207 118.514 119.070 -0.582 0.000 3.087 174 H HA 0.609 5.162 4.556 -0.006 0.000 0.348 174 H C -2.002 173.224 175.328 -0.169 0.000 1.092 174 H CA 0.147 55.934 56.048 -0.434 0.000 1.285 174 H CB 1.962 31.407 29.762 -0.528 0.000 1.875 174 H HN 0.712 nan 8.280 nan 0.000 0.512 175 T N 4.846 119.595 114.554 0.324 0.000 3.298 175 T HA 0.137 4.483 4.350 -0.006 0.000 0.318 175 T C -0.346 174.482 174.700 0.213 0.000 1.165 175 T CA -0.695 61.570 62.100 0.276 0.000 1.557 175 T CB -0.565 68.489 68.868 0.310 0.000 0.898 175 T HN 0.733 nan 8.240 nan 0.000 0.585 176 H N 1.224 120.454 119.070 0.266 0.000 3.144 176 H HA 0.114 4.667 4.556 -0.006 0.000 0.336 176 H C 1.197 176.609 175.328 0.141 0.000 1.065 176 H CA 0.782 56.909 56.048 0.132 0.000 1.338 176 H CB 0.051 29.861 29.762 0.080 0.000 1.251 176 H HN 0.635 nan 8.280 nan 0.000 0.602 177 G N 0.742 109.655 108.800 0.190 0.000 3.226 177 G HA2 0.230 4.186 3.960 -0.006 0.000 0.190 177 G HA3 0.230 4.186 3.960 -0.006 0.000 0.190 177 G C -0.235 174.756 174.900 0.153 0.000 1.988 177 G CA 0.349 45.482 45.100 0.056 0.000 0.859 177 G HN 0.799 nan 8.290 nan 0.000 0.631 178 Y N -3.401 116.952 120.300 0.088 0.000 3.073 178 Y HA 0.335 4.881 4.550 -0.006 0.000 0.324 178 Y C 0.222 176.148 175.900 0.043 0.000 0.936 178 Y CA 0.365 58.503 58.100 0.064 0.000 1.139 178 Y CB -0.118 38.372 38.460 0.050 0.000 1.418 178 Y HN 0.411 nan 8.280 nan 0.000 0.560 179 D N 0.275 120.639 120.400 -0.060 0.000 2.413 179 D HA -0.211 4.426 4.640 -0.006 0.000 0.171 179 D C 0.707 177.032 176.300 0.041 0.000 0.895 179 D CA 1.857 55.867 54.000 0.018 0.000 0.985 179 D CB -1.295 39.551 40.800 0.077 0.000 1.047 179 D HN 1.097 nan 8.370 nan 0.000 0.486 180 V N -1.387 118.588 119.914 0.102 0.000 4.374 180 V HA -0.367 3.749 4.120 -0.006 0.000 0.218 180 V C 1.691 177.834 176.094 0.082 0.000 0.599 180 V CA 1.700 64.094 62.300 0.156 0.000 0.843 180 V CB -2.437 29.434 31.823 0.079 0.000 0.841 180 V HN 0.397 nan 8.190 nan 0.000 1.012 181 V N 0.445 120.383 119.914 0.041 0.000 2.409 181 V HA -0.231 3.886 4.120 -0.006 0.000 0.212 181 V C 2.298 178.360 176.094 -0.054 0.000 0.908 181 V CA 4.301 66.590 62.300 -0.017 0.000 1.074 181 V CB -1.100 30.684 31.823 -0.064 0.000 0.817 181 V HN 2.510 nan 8.190 nan 0.000 0.537 182 A N -5.051 117.687 122.820 -0.137 0.000 3.479 182 A HA 0.357 4.674 4.320 -0.006 0.000 0.114 182 A C 0.022 177.458 177.584 -0.246 0.000 1.320 182 A CA 0.692 52.542 52.037 -0.311 0.000 1.360 182 A CB -0.285 18.630 19.000 -0.141 0.000 1.111 182 A HN 1.736 nan 8.150 nan 0.000 0.505 183 Y N -1.147 119.016 120.300 -0.228 0.000 2.516 183 Y HA 0.117 4.663 4.550 -0.006 0.000 0.022 183 Y C 1.733 177.583 175.900 -0.083 0.000 1.711 183 Y CA 2.157 60.172 58.100 -0.141 0.000 1.412 183 Y CB -0.768 37.584 38.460 -0.179 0.000 2.058 183 Y HN 2.591 nan 8.280 nan 0.000 0.255 184 G N 2.096 110.748 108.800 -0.246 0.000 4.328 184 G HA2 -0.447 3.509 3.960 -0.006 0.000 0.222 184 G HA3 -0.447 3.509 3.960 -0.006 0.000 0.222 184 G C 0.249 175.127 174.900 -0.036 0.000 1.366 184 G CA 1.093 46.152 45.100 -0.069 0.000 1.115 184 G HN 1.287 nan 8.290 nan 0.000 0.667 185 N N -0.031 118.651 118.700 -0.029 0.000 2.408 185 N HA 0.546 5.282 4.740 -0.006 0.000 0.260 185 N C 0.912 176.409 175.510 -0.021 0.000 1.242 185 N CA 0.861 53.903 53.050 -0.013 0.000 0.959 185 N CB 1.088 39.590 38.487 0.025 0.000 1.201 185 N HN 0.805 nan 8.380 nan 0.000 0.511 186 T N -2.882 111.671 114.554 -0.002 0.000 8.340 186 T HA -0.148 4.199 4.350 -0.006 0.000 0.310 186 T C 0.803 175.500 174.700 -0.004 0.000 2.060 186 T CA 1.998 64.094 62.100 -0.005 0.000 3.457 186 T CB -1.751 67.112 68.868 -0.008 0.000 1.512 186 T HN 1.575 nan 8.240 nan 0.000 0.641 187 G N 0.158 108.954 108.800 -0.006 0.000 2.557 187 G HA2 -0.406 3.550 3.960 -0.006 0.000 0.292 187 G HA3 -0.406 3.550 3.960 -0.006 0.000 0.292 187 G C 1.141 176.040 174.900 -0.002 0.000 1.162 187 G CA 2.377 47.477 45.100 -0.000 0.000 0.964 187 G HN 1.797 nan 8.290 nan 0.000 0.541 188 T N -1.876 112.679 114.554 0.001 0.000 2.818 188 T HA 0.328 4.675 4.350 -0.006 0.000 0.246 188 T C 1.625 176.328 174.700 0.004 0.000 1.036 188 T CA 1.915 64.017 62.100 0.003 0.000 1.160 188 T CB -0.229 68.641 68.868 0.003 0.000 0.869 188 T HN 0.643 nan 8.240 nan 0.000 0.419 189 Q N 1.208 121.008 119.800 0.001 0.000 2.418 189 Q HA 0.755 5.092 4.340 -0.006 0.000 0.178 189 Q C 0.827 176.829 176.000 0.004 0.000 1.141 189 Q CA 0.263 56.067 55.803 0.001 0.000 1.190 189 Q CB -0.213 28.522 28.738 -0.005 0.000 1.658 189 Q HN 0.654 nan 8.270 nan 0.000 0.626 190 A N -0.946 121.874 122.820 0.001 0.000 3.474 190 A HA 0.537 4.853 4.320 -0.006 0.000 0.187 190 A C -0.736 176.844 177.584 -0.007 0.000 1.195 190 A CA -0.050 51.989 52.037 0.004 0.000 1.405 190 A CB 0.636 19.642 19.000 0.010 0.000 1.629 190 A HN 0.446 nan 8.150 nan 0.000 0.632 191 Q N -0.818 118.978 119.800 -0.007 0.000 1.731 191 Q HA 0.033 4.370 4.340 -0.006 0.000 0.160 191 Q C -0.670 175.324 176.000 -0.009 0.000 0.733 191 Q CA 0.078 55.871 55.803 -0.017 0.000 0.820 191 Q CB -1.044 27.682 28.738 -0.021 0.000 1.275 191 Q HN 0.585 nan 8.270 nan 0.000 0.347 192 T N 3.972 118.526 114.554 -0.001 0.000 2.914 192 T HA -0.033 4.314 4.350 -0.006 0.000 0.215 192 T C -0.168 174.535 174.700 0.005 0.000 0.794 192 T CA 1.310 63.414 62.100 0.008 0.000 3.635 192 T CB -0.829 68.044 68.868 0.008 0.000 0.763 192 T HN 0.306 nan 8.240 nan 0.000 0.273 193 D N 0.479 120.880 120.400 0.002 0.000 2.931 193 D HA 0.037 4.673 4.640 -0.006 0.000 0.215 193 D C -1.062 175.234 176.300 -0.006 0.000 1.297 193 D CA -0.843 53.153 54.000 -0.006 0.000 0.892 193 D CB 0.772 41.555 40.800 -0.029 0.000 1.642 193 D HN -0.059 nan 8.370 nan 0.000 0.560 194 N N 2.096 120.803 118.700 0.012 0.000 2.452 194 N HA 0.163 4.899 4.740 -0.006 0.000 0.266 194 N C -0.895 174.602 175.510 -0.023 0.000 1.175 194 N CA 0.055 53.112 53.050 0.013 0.000 0.945 194 N CB 0.597 39.141 38.487 0.094 0.000 1.063 194 N HN 0.369 nan 8.380 nan 0.000 0.472 195 D N 0.824 121.163 120.400 -0.102 0.000 2.441 195 D HA 0.260 4.896 4.640 -0.006 0.000 0.221 195 D C 1.189 177.473 176.300 -0.025 0.000 1.156 195 D CA -0.436 53.523 54.000 -0.069 0.000 0.896 195 D CB 0.294 41.050 40.800 -0.074 0.000 1.028 195 D HN 0.422 nan 8.370 nan 0.000 0.509 196 G N 0.936 109.777 108.800 0.068 0.000 2.631 196 G HA2 0.431 4.388 3.960 -0.006 0.000 0.271 196 G HA3 0.431 4.388 3.960 -0.006 0.000 0.271 196 G C -0.806 174.231 174.900 0.229 0.000 1.302 196 G CA -0.583 44.615 45.100 0.163 0.000 1.002 196 G HN 0.471 nan 8.290 nan 0.000 0.519 197 F N -0.141 119.827 119.950 0.031 0.000 2.639 197 F HA 0.455 4.978 4.527 -0.006 0.000 0.326 197 F C -1.601 174.192 175.800 -0.011 0.000 1.150 197 F CA -1.370 56.631 58.000 0.001 0.000 1.057 197 F CB 1.570 40.570 39.000 -0.001 0.000 1.300 197 F HN 0.512 nan 8.300 nan 0.000 0.486 198 L N 5.789 126.668 121.223 -0.574 0.000 2.362 198 L HA 0.712 5.048 4.340 -0.006 0.000 0.275 198 L C -1.560 174.819 176.870 -0.819 0.000 0.998 198 L CA -0.116 54.374 54.840 -0.582 0.000 0.820 198 L CB 1.426 43.302 42.059 -0.306 0.000 1.270 198 L HN 0.658 nan 8.230 nan 0.000 0.415 199 S N 4.703 119.926 115.700 -0.795 0.000 2.594 199 S HA 0.745 5.211 4.470 -0.006 0.000 0.296 199 S C -1.114 173.295 174.600 -0.319 0.000 1.124 199 S CA -0.599 57.284 58.200 -0.528 0.000 1.011 199 S CB 1.017 63.920 63.200 -0.495 0.000 1.016 199 S HN 0.714 nan 8.310 nan 0.000 0.485 200 K N 2.647 122.976 120.400 -0.119 0.000 2.397 200 K HA 0.624 4.940 4.320 -0.006 0.000 0.253 200 K C -1.056 175.576 176.600 0.055 0.000 0.932 200 K CA -0.743 55.536 56.287 -0.012 0.000 0.795 200 K CB 2.150 34.694 32.500 0.073 0.000 1.159 200 K HN 0.461 nan 8.250 nan 0.000 0.424 201 T N 2.156 116.741 114.554 0.050 0.000 2.907 201 T HA 0.610 4.956 4.350 -0.006 0.000 0.292 201 T C -1.517 173.243 174.700 0.100 0.000 1.043 201 T CA -0.672 61.477 62.100 0.082 0.000 1.003 201 T CB 1.210 70.079 68.868 -0.000 0.000 1.084 201 T HN 0.265 nan 8.240 nan 0.000 0.483 202 L N 2.688 123.994 121.223 0.138 0.000 2.455 202 L HA 0.689 5.025 4.340 -0.006 0.000 0.264 202 L C -1.866 175.116 176.870 0.187 0.000 0.968 202 L CA -0.655 54.266 54.840 0.133 0.000 0.827 202 L CB 1.887 44.005 42.059 0.099 0.000 1.317 202 L HN 0.789 nan 8.230 nan 0.000 0.407 203 Y N 2.822 123.140 120.300 0.030 0.000 2.479 203 Y HA 0.764 5.310 4.550 -0.006 0.000 0.338 203 Y C -0.484 175.428 175.900 0.019 0.000 1.055 203 Y CA -0.468 57.648 58.100 0.028 0.000 1.023 203 Y CB 2.370 40.811 38.460 -0.032 0.000 1.287 203 Y HN 0.642 nan 8.280 nan 0.000 0.447 204 G N 2.655 111.222 108.800 -0.388 0.000 2.731 204 G HA2 0.736 4.692 3.960 -0.006 0.000 0.298 204 G HA3 0.736 4.692 3.960 -0.006 0.000 0.298 204 G C -2.137 172.619 174.900 -0.240 0.000 1.424 204 G CA -0.414 44.604 45.100 -0.137 0.000 1.029 204 G HN 0.964 nan 8.290 nan 0.000 0.518 205 A N 0.905 123.729 122.820 0.005 0.000 2.449 205 A HA 0.819 5.136 4.320 -0.006 0.000 0.302 205 A C -1.733 175.929 177.584 0.131 0.000 1.048 205 A CA -0.627 51.456 52.037 0.077 0.000 0.708 205 A CB 2.111 21.223 19.000 0.187 0.000 1.274 205 A HN 1.134 nan 8.150 nan 0.000 0.410 206 L N 1.919 123.243 121.223 0.168 0.000 2.377 206 L HA 0.610 4.947 4.340 -0.006 0.000 0.270 206 L C -1.023 175.972 176.870 0.209 0.000 0.991 206 L CA -0.068 54.871 54.840 0.165 0.000 0.851 206 L CB 1.551 43.705 42.059 0.157 0.000 1.218 206 L HN 0.753 nan 8.230 nan 0.000 0.420 207 E N 3.476 123.777 120.200 0.168 0.000 2.179 207 E HA 0.559 4.905 4.350 -0.006 0.000 0.275 207 E C -0.899 175.767 176.600 0.111 0.000 0.945 207 E CA -0.504 55.999 56.400 0.173 0.000 0.792 207 E CB 1.405 31.174 29.700 0.115 0.000 1.125 207 E HN 0.332 nan 8.360 nan 0.000 0.397 208 H N 2.709 121.770 119.070 -0.015 0.000 2.934 208 H HA 0.308 4.861 4.556 -0.006 0.000 0.340 208 H C -1.320 173.771 175.328 -0.396 0.000 1.008 208 H CA -0.750 55.181 56.048 -0.195 0.000 1.317 208 H CB 0.949 30.555 29.762 -0.261 0.000 1.670 208 H HN 0.505 nan 8.280 nan 0.000 0.516 209 N N 6.058 124.397 118.700 -0.602 0.000 2.439 209 N HA 0.052 4.789 4.740 -0.006 0.000 0.249 209 N C 0.697 176.046 175.510 -0.268 0.000 1.003 209 N CA -0.177 52.688 53.050 -0.308 0.000 0.942 209 N CB 0.971 39.375 38.487 -0.139 0.000 1.115 209 N HN 0.450 nan 8.380 nan 0.000 0.505 210 F N 0.687 120.885 119.950 0.414 0.000 2.325 210 F HA -0.089 4.434 4.527 -0.006 0.000 0.299 210 F C 1.705 177.657 175.800 0.254 0.000 1.090 210 F CA 0.457 58.679 58.000 0.371 0.000 1.392 210 F CB 0.144 39.314 39.000 0.283 0.000 1.053 210 F HN 0.386 nan 8.300 nan 0.000 0.521 211 T N -3.536 111.265 114.554 0.411 0.000 2.693 211 T HA 0.240 4.586 4.350 -0.006 0.000 0.304 211 T C -1.567 173.276 174.700 0.238 0.000 1.471 211 T CA -1.108 61.181 62.100 0.315 0.000 0.993 211 T CB 1.202 70.312 68.868 0.404 0.000 1.554 211 T HN -0.016 nan 8.240 nan 0.000 0.496 212 D N 0.565 121.070 120.400 0.175 0.000 2.545 212 D HA 0.590 5.226 4.640 -0.006 0.000 0.227 212 D C 0.978 177.331 176.300 0.087 0.000 1.150 212 D CA 0.057 54.117 54.000 0.100 0.000 1.046 212 D CB -0.017 40.828 40.800 0.074 0.000 1.098 212 D HN 1.179 nan 8.370 nan 0.000 0.502 213 A N 1.343 124.207 122.820 0.073 0.000 3.014 213 A HA -0.026 4.290 4.320 -0.006 0.000 0.217 213 A C -0.728 176.808 177.584 -0.081 0.000 2.239 213 A CA -0.668 51.282 52.037 -0.144 0.000 1.451 213 A CB -1.271 17.619 19.000 -0.183 0.000 0.593 213 A HN 0.297 nan 8.150 nan 0.000 0.476 214 W N 1.608 123.086 121.300 0.297 0.000 2.335 214 W HA 0.743 5.399 4.660 -0.005 0.000 0.307 214 W C 0.448 177.249 176.519 0.470 0.000 1.117 214 W CA 0.218 57.831 57.345 0.447 0.000 1.228 214 W CB 1.690 31.452 29.460 0.503 0.000 1.240 214 W HN 0.272 nan 8.180 nan 0.000 0.468 215 S N 1.301 117.432 115.700 0.717 0.000 2.632 215 S HA 0.911 5.377 4.470 -0.006 0.000 0.289 215 S C -0.349 174.616 174.600 0.609 0.000 1.115 215 S CA -0.755 57.729 58.200 0.474 0.000 0.889 215 S CB 1.823 65.203 63.200 0.300 0.000 1.116 215 S HN 0.575 nan 8.310 nan 0.000 0.486 216 G N 0.723 109.749 108.800 0.376 0.000 2.704 216 G HA2 0.768 4.725 3.960 -0.006 0.000 0.293 216 G HA3 0.768 4.725 3.960 -0.006 0.000 0.293 216 G C -1.693 173.474 174.900 0.444 0.000 1.421 216 G CA -0.704 44.668 45.100 0.453 0.000 0.870 216 G HN 0.738 nan 8.290 nan 0.000 0.492 217 F N -1.174 118.906 119.950 0.216 0.000 2.668 217 F HA 0.821 5.344 4.527 -0.006 0.000 0.309 217 F C -1.566 174.343 175.800 0.182 0.000 1.117 217 F CA -1.428 56.678 58.000 0.178 0.000 0.951 217 F CB 1.942 41.039 39.000 0.162 0.000 1.323 217 F HN 0.464 nan 8.300 nan 0.000 0.451 218 V N 2.371 122.485 119.914 0.335 0.000 2.567 218 V HA 0.609 4.725 4.120 -0.006 0.000 0.298 218 V C -0.718 175.566 176.094 0.317 0.000 1.047 218 V CA -0.723 61.730 62.300 0.255 0.000 0.880 218 V CB 1.925 33.863 31.823 0.192 0.000 1.009 218 V HN 0.890 nan 8.190 nan 0.000 0.429 219 R N 2.293 122.992 120.500 0.332 0.000 2.892 219 R HA 0.930 5.266 4.340 -0.006 0.000 0.265 219 R C -0.186 176.061 176.300 -0.088 0.000 1.025 219 R CA -0.934 55.229 56.100 0.105 0.000 0.982 219 R CB 2.387 32.745 30.300 0.096 0.000 1.185 219 R HN 0.877 nan 8.270 nan 0.000 0.484 220 G N 1.211 109.711 108.800 -0.501 0.000 2.734 220 G HA2 0.540 4.496 3.960 -0.006 0.000 0.293 220 G HA3 0.540 4.496 3.960 -0.006 0.000 0.293 220 G C -1.741 172.705 174.900 -0.756 0.000 1.422 220 G CA -0.577 43.787 45.100 -1.227 0.000 1.177 220 G HN 0.583 nan 8.290 nan 0.000 0.565 221 Y N -0.286 119.581 120.300 -0.721 0.000 2.656 221 Y HA 0.879 5.425 4.550 -0.006 0.000 0.334 221 Y C 0.014 175.785 175.900 -0.214 0.000 1.179 221 Y CA -1.133 56.764 58.100 -0.339 0.000 1.050 221 Y CB 1.457 39.871 38.460 -0.077 0.000 1.308 221 Y HN 1.164 nan 8.280 nan 0.000 0.456 222 G N 0.542 109.423 108.800 0.134 0.000 2.579 222 G HA2 0.547 4.503 3.960 -0.006 0.000 0.292 222 G HA3 0.547 4.503 3.960 -0.006 0.000 0.292 222 G C -2.397 172.648 174.900 0.241 0.000 1.484 222 G CA -0.929 44.205 45.100 0.056 0.000 0.813 222 G HN 1.205 nan 8.290 nan 0.000 0.515 223 Y N -0.900 119.404 120.300 0.007 0.000 2.571 223 Y HA 0.771 5.318 4.550 -0.006 0.000 0.341 223 Y C -1.479 174.452 175.900 0.051 0.000 1.076 223 Y CA -1.528 56.575 58.100 0.005 0.000 1.029 223 Y CB 2.526 40.949 38.460 -0.061 0.000 1.308 223 Y HN 0.464 nan 8.280 nan 0.000 0.461 224 D N 1.739 122.238 120.400 0.165 0.000 2.454 224 D HA 0.320 4.957 4.640 -0.006 0.000 0.247 224 D C -1.498 174.805 176.300 0.005 0.000 1.129 224 D CA -0.195 53.873 54.000 0.113 0.000 0.877 224 D CB 0.578 41.516 40.800 0.229 0.000 1.082 224 D HN 0.847 nan 8.370 nan 0.000 0.537 225 N N 2.408 121.088 118.700 -0.032 0.000 2.443 225 N HA 0.612 5.348 4.740 -0.006 0.000 0.293 225 N C -0.525 174.952 175.510 -0.055 0.000 1.159 225 N CA -0.941 52.088 53.050 -0.034 0.000 0.904 225 N CB 1.502 40.101 38.487 0.186 0.000 1.214 225 N HN 0.223 nan 8.380 nan 0.000 0.513 226 R N 0.264 120.743 120.500 -0.034 0.000 2.912 226 R HA 0.183 4.520 4.340 -0.006 0.000 0.278 226 R C -1.441 174.926 176.300 0.111 0.000 1.533 226 R CA -0.617 55.499 56.100 0.026 0.000 1.061 226 R CB 0.430 30.721 30.300 -0.015 0.000 1.313 226 R HN 0.619 nan 8.270 nan 0.000 0.443 227 T N 0.408 115.112 114.554 0.250 0.000 2.893 227 T HA 0.291 4.637 4.350 -0.006 0.000 0.324 227 T C -0.169 174.646 174.700 0.193 0.000 1.082 227 T CA -0.737 61.563 62.100 0.335 0.000 0.983 227 T CB 0.513 69.678 68.868 0.494 0.000 1.005 227 T HN 0.336 nan 8.240 nan 0.000 0.475 228 N N 3.990 122.765 118.700 0.124 0.000 2.454 228 N HA 0.193 4.929 4.740 -0.006 0.000 0.254 228 N C 0.101 175.719 175.510 0.181 0.000 1.228 228 N CA 0.113 53.218 53.050 0.092 0.000 0.900 228 N CB 0.614 39.081 38.487 -0.034 0.000 1.089 228 N HN 0.863 nan 8.380 nan 0.000 0.449 229 Y N -0.591 119.677 120.300 -0.055 0.000 3.303 229 Y HA 0.659 5.205 4.550 -0.006 0.000 0.326 229 Y C -0.657 175.231 175.900 -0.019 0.000 1.476 229 Y CA -1.033 57.046 58.100 -0.035 0.000 0.816 229 Y CB 0.891 39.339 38.460 -0.020 0.000 1.213 229 Y HN 0.159 nan 8.280 nan 0.000 0.806 230 D N -0.928 119.490 120.400 0.029 0.000 2.706 230 D HA 0.495 5.131 4.640 -0.006 0.000 0.225 230 D C -0.786 175.534 176.300 0.033 0.000 1.241 230 D CA 0.390 54.348 54.000 -0.070 0.000 0.784 230 D CB 2.013 42.816 40.800 0.006 0.000 1.521 230 D HN 1.063 nan 8.370 nan 0.000 0.461 242 T N -0.396 113.887 114.554 -0.450 0.000 2.779 242 T HA 0.620 4.966 4.350 -0.006 0.000 0.280 242 T C 0.211 174.772 174.700 -0.232 0.000 0.987 242 T CA -0.975 60.898 62.100 -0.378 0.000 0.966 242 T CB 2.062 70.528 68.868 -0.669 0.000 0.933 242 T HN 0.328 nan 8.240 nan 0.000 0.442 243 R N 2.677 123.261 120.500 0.140 0.000 2.295 243 R HA 0.458 4.795 4.340 -0.006 0.000 0.324 243 R C -0.688 175.695 176.300 0.139 0.000 0.968 243 R CA -0.777 55.436 56.100 0.189 0.000 0.837 243 R CB 0.882 31.255 30.300 0.122 0.000 1.133 243 R HN 0.650 nan 8.270 nan 0.000 0.450 244 K N 6.151 126.698 120.400 0.246 0.000 2.235 244 K HA 0.329 4.646 4.320 -0.006 0.000 0.266 244 K C -1.495 175.109 176.600 0.006 0.000 0.980 244 K CA -0.621 55.741 56.287 0.126 0.000 0.849 244 K CB 1.258 33.872 32.500 0.191 0.000 1.098 244 K HN 0.619 nan 8.250 nan 0.000 0.445 245 L N 5.689 126.817 121.223 -0.158 0.000 2.362 245 L HA 0.471 4.808 4.340 -0.006 0.000 0.275 245 L C -1.652 175.034 176.870 -0.307 0.000 0.998 245 L CA -0.910 53.828 54.840 -0.171 0.000 0.820 245 L CB 1.226 43.254 42.059 -0.051 0.000 1.270 245 L HN 0.729 nan 8.230 nan 0.000 0.415 246 Y N 2.353 122.586 120.300 -0.111 0.000 2.446 246 Y HA 0.523 5.070 4.550 -0.006 0.000 0.345 246 Y C 0.072 175.750 175.900 -0.371 0.000 0.984 246 Y CA -0.616 57.356 58.100 -0.212 0.000 1.058 246 Y CB 2.414 40.783 38.460 -0.153 0.000 1.220 246 Y HN 0.450 nan 8.280 nan 0.000 0.455 247 S N 2.519 117.999 115.700 -0.367 0.000 2.540 247 S HA 0.560 5.027 4.470 -0.006 0.000 0.275 247 S C -1.643 172.701 174.600 -0.427 0.000 1.123 247 S CA -0.695 57.197 58.200 -0.514 0.000 0.907 247 S CB 1.299 63.975 63.200 -0.874 0.000 1.081 247 S HN 0.712 nan 8.310 nan 0.000 0.476 248 Q N 1.548 121.154 119.800 -0.323 0.000 2.418 248 Q HA 0.843 5.179 4.340 -0.006 0.000 0.282 248 Q C -1.599 174.195 176.000 -0.343 0.000 1.044 248 Q CA -0.892 54.734 55.803 -0.294 0.000 0.813 248 Q CB 1.860 30.528 28.738 -0.117 0.000 1.428 248 Q HN 0.474 nan 8.270 nan 0.000 0.402 249 S N 0.316 115.672 115.700 -0.573 0.000 2.588 249 S HA 0.752 5.219 4.470 -0.006 0.000 0.275 249 S C -1.742 172.549 174.600 -0.515 0.000 1.130 249 S CA -0.755 57.156 58.200 -0.482 0.000 0.855 249 S CB 0.981 63.774 63.200 -0.679 0.000 1.116 249 S HN 0.624 nan 8.310 nan 0.000 0.472 250 W N 0.740 121.983 121.300 -0.096 0.000 3.274 250 W HA 0.547 5.204 4.660 -0.005 0.000 0.327 250 W C -1.298 175.290 176.519 0.116 0.000 1.172 250 W CA -0.198 57.168 57.345 0.035 0.000 1.217 250 W CB 1.725 31.270 29.460 0.141 0.000 1.376 250 W HN 0.522 nan 8.180 nan 0.000 0.507 251 D N 1.439 122.082 120.400 0.406 0.000 2.547 251 D HA 0.847 5.484 4.640 -0.006 0.000 0.231 251 D C -1.120 175.352 176.300 0.286 0.000 1.099 251 D CA -0.604 53.623 54.000 0.377 0.000 0.901 251 D CB 2.054 43.151 40.800 0.495 0.000 1.478 251 D HN 0.419 nan 8.370 nan 0.000 0.471 252 A N -0.024 122.826 122.820 0.051 0.000 2.577 252 A HA 0.809 5.125 4.320 -0.006 0.000 0.297 252 A C -0.696 176.447 177.584 -0.737 0.000 1.060 252 A CA -0.224 51.553 52.037 -0.435 0.000 0.697 252 A CB 1.683 20.596 19.000 -0.146 0.000 1.281 252 A HN 0.675 nan 8.150 nan 0.000 0.402 253 G N -0.226 107.662 108.800 -1.519 0.000 2.649 253 G HA2 0.649 4.605 3.960 -0.006 0.000 0.290 253 G HA3 0.649 4.605 3.960 -0.006 0.000 0.290 253 G C -1.753 173.070 174.900 -0.129 0.000 1.426 253 G CA -0.630 44.163 45.100 -0.513 0.000 0.794 253 G HN 0.849 nan 8.290 nan 0.000 0.483 254 L N -0.208 121.157 121.223 0.237 0.000 2.354 254 L HA 0.760 5.097 4.340 -0.006 0.000 0.269 254 L C 0.009 177.177 176.870 0.496 0.000 1.005 254 L CA -0.906 54.191 54.840 0.429 0.000 0.819 254 L CB 2.516 44.832 42.059 0.429 0.000 1.311 254 L HN 0.408 nan 8.230 nan 0.000 0.423 255 R N 1.129 121.940 120.500 0.519 0.000 2.621 255 R HA 0.395 4.731 4.340 -0.006 0.000 0.284 255 R C -1.870 174.555 176.300 0.209 0.000 0.998 255 R CA -0.833 55.487 56.100 0.367 0.000 0.895 255 R CB 2.757 33.239 30.300 0.304 0.000 1.195 255 R HN 0.440 nan 8.270 nan 0.000 0.450 256 Y N 2.704 122.866 120.300 -0.231 0.000 2.328 256 Y HA 0.363 4.909 4.550 -0.006 0.000 0.337 256 Y C -0.974 174.742 175.900 -0.307 0.000 0.966 256 Y CA -1.047 56.639 58.100 -0.690 0.000 1.136 256 Y CB 1.238 38.951 38.460 -1.245 0.000 1.170 256 Y HN 0.565 nan 8.280 nan 0.000 0.470 257 N N 4.448 122.643 118.700 -0.842 0.000 2.696 257 N HA 0.445 5.182 4.740 -0.006 0.000 0.246 257 N C -0.580 174.463 175.510 -0.778 0.000 1.057 257 N CA -0.194 52.489 53.050 -0.612 0.000 0.867 257 N CB 0.814 39.149 38.487 -0.254 0.000 1.141 257 N HN 0.875 nan 8.380 nan 0.000 0.517 258 G N 1.186 109.461 108.800 -0.875 0.000 2.568 258 G HA2 0.215 4.172 3.960 -0.006 0.000 0.293 258 G HA3 0.215 4.172 3.960 -0.006 0.000 0.293 258 G C 0.357 175.135 174.900 -0.202 0.000 1.347 258 G CA -0.370 44.425 45.100 -0.509 0.000 1.039 258 G HN 0.489 nan 8.290 nan 0.000 0.523 259 E N -1.287 118.857 120.200 -0.093 0.000 2.072 259 E HA -0.048 4.299 4.350 -0.006 0.000 0.191 259 E C 2.156 178.728 176.600 -0.046 0.000 0.985 259 E CA 0.801 57.168 56.400 -0.055 0.000 0.801 259 E CB -0.041 29.646 29.700 -0.021 0.000 0.750 259 E HN 0.218 nan 8.360 nan 0.000 0.452 260 L N -0.729 120.479 121.223 -0.025 0.000 2.537 260 L HA 0.335 4.672 4.340 -0.006 0.000 0.224 260 L C 0.012 176.855 176.870 -0.044 0.000 1.065 260 L CA 0.466 55.290 54.840 -0.028 0.000 0.860 260 L CB 0.609 42.663 42.059 -0.008 0.000 1.086 260 L HN -0.023 nan 8.230 nan 0.000 0.482 261 I N 0.023 120.588 120.570 -0.009 0.000 2.389 261 I HA 0.251 4.417 4.170 -0.006 0.000 0.288 261 I C -0.539 175.564 176.117 -0.024 0.000 0.999 261 I CA -0.464 60.840 61.300 0.008 0.000 1.129 261 I CB 1.468 39.558 38.000 0.150 0.000 1.288 261 I HN -0.104 nan 8.210 nan 0.000 0.444 262 K N 3.552 123.843 120.400 -0.181 0.000 2.259 262 K HA 0.732 5.048 4.320 -0.006 0.000 0.249 262 K C -1.039 175.466 176.600 -0.159 0.000 0.942 262 K CA -0.561 55.597 56.287 -0.215 0.000 0.816 262 K CB 2.162 34.383 32.500 -0.465 0.000 1.155 262 K HN 0.390 nan 8.250 nan 0.000 0.428 263 S N 1.107 116.902 115.700 0.158 0.000 2.533 263 S HA 0.414 4.881 4.470 -0.006 0.000 0.271 263 S C -2.189 172.688 174.600 0.462 0.000 1.143 263 S CA -0.807 57.580 58.200 0.311 0.000 0.891 263 S CB 0.867 64.246 63.200 0.298 0.000 1.105 263 S HN 0.569 nan 8.310 nan 0.000 0.468 264 Q N 3.261 123.365 119.800 0.507 0.000 2.379 264 Q HA 0.749 5.085 4.340 -0.006 0.000 0.278 264 Q C -1.841 174.500 176.000 0.568 0.000 1.068 264 Q CA -1.059 55.019 55.803 0.459 0.000 0.816 264 Q CB 1.959 30.878 28.738 0.303 0.000 1.387 264 Q HN 0.515 nan 8.270 nan 0.000 0.413 265 L N 3.724 125.237 121.223 0.483 0.000 2.476 265 L HA 0.647 4.983 4.340 -0.006 0.000 0.269 265 L C -1.799 175.262 176.870 0.317 0.000 0.965 265 L CA -0.668 54.423 54.840 0.418 0.000 0.845 265 L CB 1.646 43.867 42.059 0.270 0.000 1.259 265 L HN 0.860 nan 8.230 nan 0.000 0.403 266 I N 2.804 123.555 120.570 0.302 0.000 2.802 266 I HA 0.449 4.616 4.170 -0.006 0.000 0.298 266 I C -0.621 175.648 176.117 0.253 0.000 1.176 266 I CA -0.433 61.040 61.300 0.288 0.000 1.025 266 I CB 2.835 41.046 38.000 0.351 0.000 1.243 266 I HN 0.462 nan 8.210 nan 0.000 0.424 267 T N 2.701 117.390 114.554 0.225 0.000 2.909 267 T HA 0.579 4.926 4.350 -0.006 0.000 0.299 267 T C -1.203 173.657 174.700 0.267 0.000 1.073 267 T CA -0.489 61.751 62.100 0.233 0.000 0.999 267 T CB 2.061 71.029 68.868 0.167 0.000 1.098 267 T HN 0.589 nan 8.240 nan 0.000 0.477 268 S N 1.587 117.465 115.700 0.296 0.000 2.547 268 S HA 0.700 5.166 4.470 -0.006 0.000 0.270 268 S C -2.252 172.550 174.600 0.337 0.000 1.150 268 S CA -0.626 57.757 58.200 0.306 0.000 0.850 268 S CB 1.295 64.651 63.200 0.260 0.000 1.118 268 S HN 0.669 nan 8.310 nan 0.000 0.461 269 Y N 1.779 122.186 120.300 0.178 0.000 2.421 269 Y HA 0.741 5.288 4.550 -0.005 0.000 0.339 269 Y C -1.083 174.868 175.900 0.085 0.000 0.996 269 Y CA -0.251 57.895 58.100 0.076 0.000 1.046 269 Y CB 1.813 40.338 38.460 0.108 0.000 1.226 269 Y HN 0.570 nan 8.280 nan 0.000 0.445 270 S N 5.052 120.384 115.700 -0.614 0.000 2.548 270 S HA 0.401 4.867 4.470 -0.006 0.000 0.286 270 S C -1.940 172.228 174.600 -0.721 0.000 1.098 270 S CA -0.728 57.149 58.200 -0.539 0.000 0.930 270 S CB 1.258 64.302 63.200 -0.259 0.000 1.070 270 S HN 0.808 nan 8.310 nan 0.000 0.480 271 H N 1.050 119.754 119.070 -0.610 0.000 3.013 271 H HA 0.521 5.073 4.556 -0.006 0.000 0.326 271 H C -0.933 174.251 175.328 -0.240 0.000 0.973 271 H CA -0.387 55.405 56.048 -0.428 0.000 1.369 271 H CB 0.888 30.458 29.762 -0.320 0.000 1.598 271 H HN 0.638 nan 8.280 nan 0.000 0.518 272 S N 5.027 120.656 115.700 -0.118 0.000 2.593 272 S HA 0.500 4.967 4.470 -0.006 0.000 0.297 272 S C -0.840 173.638 174.600 -0.202 0.000 1.112 272 S CA -0.916 57.153 58.200 -0.218 0.000 1.043 272 S CB 2.113 65.226 63.200 -0.145 0.000 1.054 272 S HN 0.682 nan 8.310 nan 0.000 0.516 273 K N 2.054 122.330 120.400 -0.206 0.000 2.640 273 K HA 0.273 4.589 4.320 -0.006 0.000 0.245 273 K C -1.977 174.462 176.600 -0.268 0.000 0.962 273 K CA -0.418 55.728 56.287 -0.234 0.000 0.896 273 K CB 1.523 33.927 32.500 -0.160 0.000 1.147 273 K HN 0.740 nan 8.250 nan 0.000 0.445 274 D N 2.824 123.036 120.400 -0.314 0.000 2.453 274 D HA 0.215 4.852 4.640 -0.006 0.000 0.238 274 D C -1.225 174.962 176.300 -0.188 0.000 1.088 274 D CA -0.216 53.667 54.000 -0.194 0.000 0.854 274 D CB 0.412 41.144 40.800 -0.112 0.000 1.076 274 D HN 0.243 nan 8.370 nan 0.000 0.533 275 Y N 2.301 122.622 120.300 0.035 0.000 2.387 275 Y HA 0.472 5.018 4.550 -0.006 0.000 0.330 275 Y C 0.437 176.437 175.900 0.167 0.000 1.133 275 Y CA -0.926 57.229 58.100 0.091 0.000 1.152 275 Y CB 1.399 39.919 38.460 0.100 0.000 1.215 275 Y HN 0.248 nan 8.280 nan 0.000 0.466 276 N N 2.634 121.551 118.700 0.363 0.000 2.352 276 N HA 0.215 4.952 4.740 -0.006 0.000 0.291 276 N C -1.066 174.712 175.510 0.447 0.000 1.040 276 N CA -0.853 52.446 53.050 0.414 0.000 0.864 276 N CB 1.273 39.976 38.487 0.361 0.000 1.440 276 N HN 0.689 nan 8.380 nan 0.000 0.483 277 Y N 0.703 121.075 120.300 0.120 0.000 2.433 277 Y HA 0.326 4.873 4.550 -0.006 0.000 0.411 277 Y C 0.672 176.630 175.900 0.096 0.000 1.383 277 Y CA -0.552 57.598 58.100 0.084 0.000 1.896 277 Y CB 0.336 38.814 38.460 0.030 0.000 1.750 277 Y HN 0.497 nan 8.280 nan 0.000 0.627 278 D N -2.537 118.038 120.400 0.293 0.000 3.753 278 D HA 0.007 4.644 4.640 -0.006 0.000 0.106 278 D C -2.307 174.302 176.300 0.515 0.000 1.667 278 D CA -0.200 54.092 54.000 0.487 0.000 0.757 278 D CB -0.947 40.028 40.800 0.292 0.000 3.086 278 D HN 0.250 nan 8.370 nan 0.000 0.259 279 P HA -0.034 nan 4.420 nan 0.000 0.213 279 P C 0.578 178.052 177.300 0.290 0.000 1.170 279 P CA 2.026 65.212 63.100 0.143 0.000 0.893 279 P CB -0.704 31.004 31.700 0.014 0.000 0.784 286 S N -0.223 115.497 115.700 0.033 0.000 2.429 286 S HA 0.656 5.122 4.470 -0.006 0.000 0.302 286 S C -0.444 174.227 174.600 0.117 0.000 1.115 286 S CA 0.279 58.521 58.200 0.071 0.000 1.095 286 S CB 0.885 64.126 63.200 0.068 0.000 0.987 286 S HN 1.076 nan 8.310 nan 0.000 0.474 287 S N 0.875 116.637 115.700 0.104 0.000 3.970 287 S HA 0.348 4.815 4.470 -0.006 0.000 0.634 287 S C -0.463 174.222 174.600 0.141 0.000 0.604 287 S CA -0.074 58.199 58.200 0.122 0.000 1.238 287 S CB -1.488 61.794 63.200 0.135 0.000 0.656 287 S HN 2.188 nan 8.310 nan 0.000 0.815 288 A N 1.349 124.243 122.820 0.122 0.000 2.580 288 A HA 0.708 5.025 4.320 -0.006 0.000 0.301 288 A C -0.286 177.355 177.584 0.095 0.000 1.054 288 A CA 0.053 52.175 52.037 0.143 0.000 0.751 288 A CB 0.886 19.985 19.000 0.165 0.000 1.275 288 A HN 1.344 nan 8.150 nan 0.000 0.403 289 T N 0.970 115.566 114.554 0.069 0.000 2.801 289 T HA 0.527 4.874 4.350 -0.006 0.000 0.306 289 T C -0.225 174.461 174.700 -0.023 0.000 1.020 289 T CA -0.534 61.530 62.100 -0.061 0.000 0.948 289 T CB 0.295 69.019 68.868 -0.239 0.000 0.962 289 T HN 1.809 nan 8.240 nan 0.000 0.465 290 L N 2.586 123.801 121.223 -0.014 0.000 2.305 290 L HA 0.724 5.060 4.340 -0.006 0.000 0.281 290 L C -1.046 175.738 176.870 -0.144 0.000 1.085 290 L CA -0.245 54.542 54.840 -0.089 0.000 0.813 290 L CB 0.423 42.437 42.059 -0.075 0.000 1.157 290 L HN 0.532 nan 8.230 nan 0.000 0.436 291 D N 3.384 123.681 120.400 -0.171 0.000 2.185 291 D HA 0.553 5.190 4.640 -0.006 0.000 0.247 291 D C -0.863 175.360 176.300 -0.129 0.000 1.027 291 D CA 0.039 53.966 54.000 -0.120 0.000 0.861 291 D CB 1.394 42.141 40.800 -0.088 0.000 1.202 291 D HN 0.718 nan 8.370 nan 0.000 0.453 292 E N 2.136 122.299 120.200 -0.061 0.000 2.274 292 E HA 0.463 4.809 4.350 -0.006 0.000 0.269 292 E C -1.682 174.933 176.600 0.026 0.000 0.891 292 E CA -0.708 55.680 56.400 -0.019 0.000 0.784 292 E CB 1.476 31.186 29.700 0.017 0.000 1.225 292 E HN 0.392 nan 8.360 nan 0.000 0.412 293 M N 3.607 123.229 119.600 0.037 0.000 2.591 293 M HA 0.533 5.010 4.480 -0.006 0.000 0.306 293 M C -1.810 174.495 176.300 0.008 0.000 1.190 293 M CA -0.563 54.751 55.300 0.023 0.000 0.889 293 M CB 1.890 34.486 32.600 -0.008 0.000 1.728 293 M HN 0.401 nan 8.290 nan 0.000 0.458 294 K N 3.027 123.393 120.400 -0.056 0.000 2.578 294 K HA 0.343 4.659 4.320 -0.006 0.000 0.250 294 K C -1.633 174.795 176.600 -0.286 0.000 0.955 294 K CA -0.563 55.595 56.287 -0.214 0.000 0.825 294 K CB 2.344 34.755 32.500 -0.148 0.000 1.151 294 K HN 0.620 nan 8.250 nan 0.000 0.432 295 Q N 2.860 122.424 119.800 -0.393 0.000 2.337 295 Q HA 0.386 4.723 4.340 -0.006 0.000 0.266 295 Q C -1.563 174.238 176.000 -0.332 0.000 1.023 295 Q CA -0.801 54.850 55.803 -0.254 0.000 0.829 295 Q CB 1.207 29.865 28.738 -0.134 0.000 1.306 295 Q HN 0.539 nan 8.270 nan 0.000 0.449 296 Y N 1.195 121.544 120.300 0.082 0.000 2.350 296 Y HA 0.432 4.979 4.550 -0.006 0.000 0.338 296 Y C -0.439 175.521 175.900 0.100 0.000 0.961 296 Y CA -0.650 57.556 58.100 0.178 0.000 1.100 296 Y CB 2.497 41.110 38.460 0.255 0.000 1.179 296 Y HN 0.432 nan 8.280 nan 0.000 0.454 297 T N 3.319 118.088 114.554 0.359 0.000 2.848 297 T HA 0.674 5.021 4.350 -0.006 0.000 0.285 297 T C -1.005 173.948 174.700 0.421 0.000 0.995 297 T CA -0.742 61.551 62.100 0.321 0.000 0.970 297 T CB 1.435 70.432 68.868 0.216 0.000 0.976 297 T HN 0.293 nan 8.240 nan 0.000 0.441 298 V N 3.516 123.747 119.914 0.528 0.000 2.686 298 V HA 0.566 4.682 4.120 -0.006 0.000 0.306 298 V C -0.825 175.515 176.094 0.411 0.000 1.065 298 V CA -0.881 61.678 62.300 0.431 0.000 0.894 298 V CB 1.954 34.013 31.823 0.394 0.000 1.004 298 V HN 0.899 nan 8.190 nan 0.000 0.424 299 Q N 2.907 122.920 119.800 0.354 0.000 2.416 299 Q HA 0.586 4.922 4.340 -0.006 0.000 0.281 299 Q C -1.862 174.399 176.000 0.435 0.000 1.067 299 Q CA -0.693 55.332 55.803 0.369 0.000 0.809 299 Q CB 3.280 32.213 28.738 0.324 0.000 1.418 299 Q HN 0.692 nan 8.270 nan 0.000 0.411 300 W N 1.258 122.668 121.300 0.183 0.000 2.957 300 W HA 0.746 5.403 4.660 -0.005 0.000 0.336 300 W C -1.928 174.689 176.519 0.162 0.000 1.087 300 W CA -0.549 56.894 57.345 0.163 0.000 1.235 300 W CB 1.702 31.236 29.460 0.124 0.000 1.399 300 W HN 0.723 nan 8.180 nan 0.000 0.480 301 A N 4.967 127.704 122.820 -0.139 0.000 2.488 301 A HA 0.740 5.057 4.320 -0.006 0.000 0.298 301 A C -1.650 175.907 177.584 -0.045 0.000 1.044 301 A CA -0.773 51.203 52.037 -0.102 0.000 0.693 301 A CB 1.327 20.443 19.000 0.193 0.000 1.272 301 A HN 0.702 nan 8.150 nan 0.000 0.402 302 N N 1.210 119.804 118.700 -0.177 0.000 2.292 302 N HA 0.601 5.337 4.740 -0.006 0.000 0.303 302 N C -1.162 174.174 175.510 -0.290 0.000 1.140 302 N CA -0.805 52.117 53.050 -0.213 0.000 0.788 302 N CB 1.902 40.185 38.487 -0.341 0.000 1.361 302 N HN 0.662 nan 8.380 nan 0.000 0.489 303 N N 0.858 119.214 118.700 -0.573 0.000 2.324 303 N HA 0.441 5.177 4.740 -0.006 0.000 0.285 303 N C -1.967 173.315 175.510 -0.381 0.000 1.076 303 N CA -0.410 52.307 53.050 -0.555 0.000 0.864 303 N CB 1.930 39.813 38.487 -1.007 0.000 1.632 303 N HN 0.310 nan 8.380 nan 0.000 0.478 304 V N 0.849 120.632 119.914 -0.218 0.000 2.656 304 V HA 0.609 4.726 4.120 -0.006 0.000 0.307 304 V C 0.198 176.233 176.094 -0.097 0.000 1.051 304 V CA -0.916 61.298 62.300 -0.143 0.000 0.893 304 V CB 1.413 33.179 31.823 -0.096 0.000 0.999 304 V HN 0.516 nan 8.190 nan 0.000 0.426 305 I N 4.235 124.758 120.570 -0.080 0.000 2.505 305 I HA 0.303 4.470 4.170 -0.006 0.000 0.287 305 I C -0.354 175.738 176.117 -0.043 0.000 1.104 305 I CA 0.254 61.524 61.300 -0.049 0.000 1.387 305 I CB 1.021 38.995 38.000 -0.042 0.000 1.404 305 I HN 0.521 nan 8.210 nan 0.000 0.528 306 V N 6.602 126.495 119.914 -0.035 0.000 2.398 306 V HA 0.609 4.725 4.120 -0.006 0.000 0.282 306 V C 0.733 176.800 176.094 -0.044 0.000 1.014 306 V CA -0.209 62.068 62.300 -0.038 0.000 0.838 306 V CB 0.380 32.187 31.823 -0.026 0.000 1.018 306 V HN 1.126 nan 8.190 nan 0.000 0.432 307 G N 3.883 112.629 108.800 -0.091 0.000 2.583 307 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.292 307 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.292 307 G C 0.156 174.942 174.900 -0.190 0.000 1.203 307 G CA 0.439 45.431 45.100 -0.181 0.000 0.987 307 G HN 0.810 nan 8.290 nan 0.000 0.554 308 H N 2.597 121.684 119.070 0.028 0.000 2.540 308 H HA 0.543 5.096 4.556 -0.006 0.000 0.264 308 H C 0.942 176.296 175.328 0.042 0.000 1.427 308 H CA 0.840 56.909 56.048 0.034 0.000 1.103 308 H CB -0.253 29.536 29.762 0.044 0.000 1.572 308 H HN 1.089 nan 8.280 nan 0.000 0.511 309 G N -0.581 108.288 108.800 0.116 0.000 2.489 309 G HA2 0.427 4.384 3.960 -0.006 0.000 0.305 309 G HA3 0.427 4.384 3.960 -0.006 0.000 0.305 309 G C -1.227 173.699 174.900 0.044 0.000 1.311 309 G CA -0.210 44.943 45.100 0.088 0.000 0.813 309 G HN 0.319 nan 8.290 nan 0.000 0.480 310 S N -1.509 114.213 115.700 0.036 0.000 2.615 310 S HA 0.831 5.297 4.470 -0.006 0.000 0.269 310 S C -1.326 173.280 174.600 0.011 0.000 1.161 310 S CA -0.707 57.495 58.200 0.004 0.000 0.817 310 S CB 1.939 65.137 63.200 -0.003 0.000 1.131 310 S HN 1.561 nan 8.310 nan 0.000 0.467 311 I N 0.026 120.587 120.570 -0.015 0.000 2.827 311 I HA 0.762 4.928 4.170 -0.006 0.000 0.298 311 I C -0.694 175.403 176.117 -0.033 0.000 1.235 311 I CA -0.353 60.942 61.300 -0.008 0.000 1.021 311 I CB 1.946 39.936 38.000 -0.016 0.000 1.259 311 I HN 1.194 nan 8.210 nan 0.000 0.427 312 G N 4.119 112.915 108.800 -0.007 0.000 2.677 312 G HA2 0.851 4.808 3.960 -0.006 0.000 0.291 312 G HA3 0.851 4.808 3.960 -0.006 0.000 0.291 312 G C -2.139 172.740 174.900 -0.035 0.000 1.435 312 G CA -0.193 44.897 45.100 -0.016 0.000 0.826 312 G HN 0.945 nan 8.290 nan 0.000 0.491 313 A N -1.010 121.724 122.820 -0.143 0.000 2.604 313 A HA 1.016 5.332 4.320 -0.006 0.000 0.295 313 A C -0.258 176.984 177.584 -0.570 0.000 1.067 313 A CA 0.029 51.832 52.037 -0.390 0.000 0.683 313 A CB 1.769 20.586 19.000 -0.306 0.000 1.281 313 A HN 2.292 nan 8.150 nan 0.000 0.407 314 G N -0.746 107.415 108.800 -1.065 0.000 2.677 314 G HA2 0.637 4.593 3.960 -0.006 0.000 0.291 314 G HA3 0.637 4.593 3.960 -0.006 0.000 0.291 314 G C -1.791 172.883 174.900 -0.377 0.000 1.435 314 G CA -0.408 44.334 45.100 -0.596 0.000 0.826 314 G HN 1.219 nan 8.290 nan 0.000 0.491 315 V N 0.651 120.572 119.914 0.012 0.000 2.628 315 V HA 0.692 4.809 4.120 -0.006 0.000 0.306 315 V C -1.140 175.130 176.094 0.294 0.000 1.045 315 V CA -0.543 61.859 62.300 0.171 0.000 0.905 315 V CB 2.026 33.989 31.823 0.232 0.000 0.997 315 V HN 0.769 nan 8.190 nan 0.000 0.436 316 D N 2.759 123.352 120.400 0.321 0.000 2.479 316 D HA 0.255 4.892 4.640 -0.006 0.000 0.246 316 D C -1.527 174.993 176.300 0.368 0.000 1.336 316 D CA -0.268 53.941 54.000 0.349 0.000 0.967 316 D CB 1.209 42.212 40.800 0.338 0.000 1.275 316 D HN 0.490 nan 8.370 nan 0.000 0.577 317 W N 3.894 125.300 121.300 0.177 0.000 2.573 317 W HA 0.547 5.203 4.660 -0.006 0.000 0.326 317 W C -0.982 175.633 176.519 0.161 0.000 1.049 317 W CA -0.584 56.852 57.345 0.152 0.000 1.220 317 W CB 1.238 30.775 29.460 0.129 0.000 1.373 317 W HN 0.290 nan 8.180 nan 0.000 0.507 318 Q N 4.755 123.993 119.800 -0.936 0.000 2.375 318 Q HA 0.427 4.764 4.340 -0.006 0.000 0.271 318 Q C -1.574 173.746 176.000 -1.134 0.000 1.074 318 Q CA -0.905 54.384 55.803 -0.857 0.000 0.808 318 Q CB 1.962 30.516 28.738 -0.306 0.000 1.327 318 Q HN 0.504 nan 8.270 nan 0.000 0.441 319 K N 2.718 122.688 120.400 -0.716 0.000 2.507 319 K HA 0.358 4.675 4.320 -0.006 0.000 0.252 319 K C -1.585 175.044 176.600 0.050 0.000 0.943 319 K CA -0.316 55.829 56.287 -0.236 0.000 0.808 319 K CB 1.670 34.183 32.500 0.022 0.000 1.142 319 K HN 0.624 nan 8.250 nan 0.000 0.426 320 Q N 1.919 121.748 119.800 0.049 0.000 2.330 320 Q HA 0.305 4.641 4.340 -0.006 0.000 0.269 320 Q C -1.261 174.812 176.000 0.121 0.000 1.022 320 Q CA -0.853 54.992 55.803 0.070 0.000 0.796 320 Q CB 2.421 31.178 28.738 0.032 0.000 1.271 320 Q HN 0.695 nan 8.270 nan 0.000 0.450 321 T N -1.039 113.599 114.554 0.140 0.000 2.841 321 T HA 0.632 4.978 4.350 -0.006 0.000 0.285 321 T C -0.067 174.697 174.700 0.107 0.000 0.991 321 T CA -0.773 61.412 62.100 0.143 0.000 0.966 321 T CB 1.442 70.415 68.868 0.175 0.000 0.962 321 T HN 0.518 nan 8.240 nan 0.000 0.438 322 T N 0.522 115.148 114.554 0.120 0.000 2.925 322 T HA 0.599 4.945 4.350 -0.006 0.000 0.285 322 T C 0.238 174.992 174.700 0.091 0.000 1.021 322 T CA -0.690 61.471 62.100 0.102 0.000 1.042 322 T CB 1.268 70.212 68.868 0.127 0.000 1.037 322 T HN 0.616 nan 8.240 nan 0.000 0.481 323 T N 4.082 118.674 114.554 0.063 0.000 2.899 323 T HA 0.385 4.731 4.350 -0.006 0.000 0.295 323 T C -2.295 172.437 174.700 0.053 0.000 1.033 323 T CA -0.693 61.434 62.100 0.045 0.000 1.084 323 T CB 0.439 69.324 68.868 0.027 0.000 0.979 323 T HN 0.509 nan 8.240 nan 0.000 0.532 324 P HA 0.112 nan 4.420 nan 0.000 0.266 324 P C 1.023 178.343 177.300 0.033 0.000 1.186 324 P CA 0.930 64.054 63.100 0.041 0.000 0.767 324 P CB 0.158 31.867 31.700 0.016 0.000 0.820 325 G N 1.049 109.875 108.800 0.043 0.000 2.234 325 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.260 325 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.260 325 G C 0.245 175.122 174.900 -0.040 0.000 0.987 325 G CA 0.350 45.450 45.100 -0.001 0.000 0.625 325 G HN 0.627 nan 8.290 nan 0.000 0.532 326 T N 0.933 115.493 114.554 0.010 0.000 2.779 326 T HA 0.504 4.851 4.350 -0.006 0.000 0.296 326 T C 1.439 176.157 174.700 0.030 0.000 0.938 326 T CA 1.241 63.338 62.100 -0.005 0.000 1.119 326 T CB 1.044 69.921 68.868 0.014 0.000 0.891 326 T HN 1.931 nan 8.240 nan 0.000 0.526 327 G N 2.692 111.494 108.800 0.002 0.000 2.132 327 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.234 327 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.234 327 G C 0.278 175.298 174.900 0.200 0.000 0.989 327 G CA -0.073 45.075 45.100 0.080 0.000 0.676 327 G HN 0.907 nan 8.290 nan 0.000 0.522 328 Y N -2.984 117.353 120.300 0.062 0.000 3.234 328 Y HA -0.180 4.366 4.550 -0.006 0.000 0.207 328 Y C 0.712 176.664 175.900 0.086 0.000 1.316 328 Y CA 0.743 58.887 58.100 0.074 0.000 1.309 328 Y CB -1.467 37.039 38.460 0.078 0.000 1.408 328 Y HN 0.477 nan 8.280 nan 0.000 0.544 329 V N 0.179 120.209 119.914 0.194 0.000 2.604 329 V HA 0.141 4.257 4.120 -0.006 0.000 0.305 329 V C 1.156 177.375 176.094 0.208 0.000 1.043 329 V CA -0.858 61.567 62.300 0.207 0.000 0.888 329 V CB 1.886 33.819 31.823 0.183 0.000 0.995 329 V HN 0.376 nan 8.190 nan 0.000 0.429 330 E N 1.830 122.153 120.200 0.205 0.000 2.026 330 E HA -0.182 4.165 4.350 -0.006 0.000 0.206 330 E C -0.012 176.657 176.600 0.115 0.000 1.028 330 E CA 1.684 58.167 56.400 0.139 0.000 0.845 330 E CB 0.121 29.884 29.700 0.105 0.000 0.772 330 E HN 0.731 nan 8.360 nan 0.000 0.462 331 D N -0.849 119.628 120.400 0.128 0.000 2.440 331 D HA 0.281 4.917 4.640 -0.006 0.000 0.258 331 D C 0.059 176.348 176.300 -0.019 0.000 1.092 331 D CA -0.228 53.735 54.000 -0.062 0.000 1.016 331 D CB 0.953 41.555 40.800 -0.331 0.000 1.141 331 D HN 0.115 nan 8.370 nan 0.000 0.552 332 G N -0.520 108.219 108.800 -0.101 0.000 2.483 332 G HA2 0.377 4.334 3.960 -0.006 0.000 0.248 332 G HA3 0.377 4.334 3.960 -0.006 0.000 0.248 332 G C -1.142 173.659 174.900 -0.166 0.000 1.248 332 G CA 0.005 45.100 45.100 -0.010 0.000 0.838 332 G HN 0.300 nan 8.290 nan 0.000 0.566 333 Y N -0.445 119.855 120.300 0.001 0.000 2.545 333 Y HA 0.429 4.976 4.550 -0.006 0.000 0.348 333 Y C -0.458 175.462 175.900 0.033 0.000 1.002 333 Y CA -0.942 57.154 58.100 -0.006 0.000 1.039 333 Y CB 2.982 41.451 38.460 0.014 0.000 1.271 333 Y HN 0.477 nan 8.280 nan 0.000 0.467 334 D N 2.066 122.581 120.400 0.191 0.000 2.473 334 D HA 0.212 4.848 4.640 -0.006 0.000 0.253 334 D C -1.427 174.963 176.300 0.149 0.000 1.233 334 D CA -0.447 53.636 54.000 0.138 0.000 0.908 334 D CB 1.093 41.945 40.800 0.085 0.000 1.170 334 D HN 0.590 nan 8.370 nan 0.000 0.558 335 Q N 2.759 122.641 119.800 0.137 0.000 2.293 335 Q HA 0.577 4.914 4.340 -0.006 0.000 0.261 335 Q C -0.312 175.719 176.000 0.051 0.000 0.960 335 Q CA -0.697 55.175 55.803 0.116 0.000 0.882 335 Q CB 2.528 31.334 28.738 0.114 0.000 1.275 335 Q HN 0.246 nan 8.270 nan 0.000 0.445 336 R N 1.609 122.133 120.500 0.039 0.000 2.803 336 R HA 0.526 4.863 4.340 -0.006 0.000 0.276 336 R C -0.784 175.490 176.300 -0.045 0.000 0.978 336 R CA -0.709 55.379 56.100 -0.021 0.000 0.939 336 R CB 1.702 32.056 30.300 0.089 0.000 1.179 336 R HN 0.508 nan 8.270 nan 0.000 0.472 337 N N 0.457 119.079 118.700 -0.131 0.000 2.406 337 N HA 0.273 5.009 4.740 -0.006 0.000 0.283 337 N C -1.840 173.671 175.510 0.001 0.000 1.074 337 N CA -0.238 52.780 53.050 -0.053 0.000 0.916 337 N CB 2.440 40.917 38.487 -0.016 0.000 1.639 337 N HN 0.449 nan 8.380 nan 0.000 0.485 338 T N 1.158 115.785 114.554 0.120 0.000 2.879 338 T HA 0.619 4.965 4.350 -0.006 0.000 0.290 338 T C -0.176 174.632 174.700 0.180 0.000 0.993 338 T CA -0.563 61.669 62.100 0.220 0.000 0.975 338 T CB 1.579 70.656 68.868 0.349 0.000 0.981 338 T HN 0.541 nan 8.240 nan 0.000 0.439 339 G N 1.655 110.583 108.800 0.214 0.000 2.498 339 G HA2 0.815 4.771 3.960 -0.006 0.000 0.312 339 G HA3 0.815 4.771 3.960 -0.006 0.000 0.312 339 G C -1.569 173.470 174.900 0.232 0.000 1.230 339 G CA -0.634 44.596 45.100 0.216 0.000 0.968 339 G HN 0.804 nan 8.290 nan 0.000 0.481 340 I N 1.155 121.848 120.570 0.205 0.000 2.534 340 I HA 0.641 4.807 4.170 -0.006 0.000 0.288 340 I C -1.433 174.791 176.117 0.178 0.000 1.077 340 I CA -1.210 60.176 61.300 0.144 0.000 1.051 340 I CB 1.701 39.740 38.000 0.064 0.000 1.234 340 I HN 0.690 nan 8.210 nan 0.000 0.425 341 Y N 5.984 126.314 120.300 0.050 0.000 2.609 341 Y HA 0.815 5.361 4.550 -0.006 0.000 0.342 341 Y C -2.143 173.767 175.900 0.016 0.000 1.058 341 Y CA -1.485 56.636 58.100 0.036 0.000 1.055 341 Y CB 1.344 39.821 38.460 0.028 0.000 1.292 341 Y HN 0.451 nan 8.280 nan 0.000 0.476 342 L N 2.778 124.159 121.223 0.263 0.000 2.381 342 L HA 0.709 5.046 4.340 -0.006 0.000 0.274 342 L C -0.533 176.472 176.870 0.226 0.000 0.988 342 L CA -0.192 54.735 54.840 0.145 0.000 0.824 342 L CB 1.932 44.035 42.059 0.072 0.000 1.263 342 L HN 1.016 nan 8.230 nan 0.000 0.410 343 T N 1.005 115.677 114.554 0.197 0.000 2.912 343 T HA 0.961 5.307 4.350 -0.006 0.000 0.288 343 T C -0.158 174.600 174.700 0.097 0.000 1.030 343 T CA -0.522 61.669 62.100 0.152 0.000 1.020 343 T CB 1.893 70.860 68.868 0.164 0.000 1.056 343 T HN 0.879 nan 8.240 nan 0.000 0.480 344 G N 1.080 109.936 108.800 0.093 0.000 2.719 344 G HA2 0.621 4.577 3.960 -0.006 0.000 0.298 344 G HA3 0.621 4.577 3.960 -0.006 0.000 0.298 344 G C -1.956 173.003 174.900 0.098 0.000 1.411 344 G CA -0.786 44.364 45.100 0.084 0.000 0.991 344 G HN 0.909 nan 8.290 nan 0.000 0.509 345 L N 1.326 122.605 121.223 0.093 0.000 2.438 345 L HA 0.674 5.010 4.340 -0.006 0.000 0.270 345 L C -1.517 175.430 176.870 0.128 0.000 0.972 345 L CA -0.799 54.108 54.840 0.111 0.000 0.831 345 L CB 2.343 44.452 42.059 0.084 0.000 1.273 345 L HN 0.528 nan 8.230 nan 0.000 0.405 346 Q N 2.926 122.838 119.800 0.187 0.000 2.359 346 Q HA 0.458 4.794 4.340 -0.006 0.000 0.274 346 Q C -1.649 174.503 176.000 0.253 0.000 1.074 346 Q CA -0.422 55.500 55.803 0.197 0.000 0.810 346 Q CB 2.768 31.610 28.738 0.172 0.000 1.342 346 Q HN 0.614 nan 8.270 nan 0.000 0.427 347 Q N 0.854 120.786 119.800 0.220 0.000 2.322 347 Q HA 0.703 5.039 4.340 -0.006 0.000 0.265 347 Q C -1.304 174.841 176.000 0.240 0.000 0.985 347 Q CA -0.739 55.188 55.803 0.208 0.000 0.849 347 Q CB 2.697 31.507 28.738 0.120 0.000 1.274 347 Q HN 0.407 nan 8.270 nan 0.000 0.449 348 V N 2.667 122.760 119.914 0.298 0.000 2.447 348 V HA 0.754 4.871 4.120 -0.006 0.000 0.292 348 V C 0.271 176.542 176.094 0.296 0.000 1.021 348 V CA 0.695 63.157 62.300 0.269 0.000 0.850 348 V CB 0.553 32.522 31.823 0.243 0.000 1.005 348 V HN 0.986 nan 8.190 nan 0.000 0.426 349 G N 6.169 115.097 108.800 0.214 0.000 2.583 349 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.292 349 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.292 349 G C 0.379 175.420 174.900 0.235 0.000 1.203 349 G CA 0.709 45.941 45.100 0.220 0.000 0.987 349 G HN 0.806 nan 8.290 nan 0.000 0.554 350 D N 0.576 121.166 120.400 0.317 0.000 2.349 350 D HA 0.256 4.892 4.640 -0.006 0.000 0.224 350 D C 0.645 176.948 176.300 0.006 0.000 1.029 350 D CA 0.555 54.650 54.000 0.158 0.000 0.879 350 D CB -0.015 40.892 40.800 0.177 0.000 0.906 350 D HN 0.144 nan 8.370 nan 0.000 0.528 351 F N 0.101 120.134 119.950 0.139 0.000 2.432 351 F HA 0.376 4.899 4.527 -0.006 0.000 0.329 351 F C 0.956 176.687 175.800 -0.116 0.000 1.076 351 F CA -0.490 57.519 58.000 0.015 0.000 1.018 351 F CB 1.621 40.644 39.000 0.038 0.000 1.201 351 F HN -0.471 nan 8.300 nan 0.000 0.489 352 T N 2.340 116.747 114.554 -0.245 0.000 2.893 352 T HA 0.681 5.028 4.350 -0.006 0.000 0.291 352 T C -1.431 172.815 174.700 -0.757 0.000 1.028 352 T CA -0.501 61.437 62.100 -0.269 0.000 0.995 352 T CB 0.837 69.623 68.868 -0.137 0.000 1.051 352 T HN 0.207 nan 8.240 nan 0.000 0.470 353 F N 1.285 121.304 119.950 0.116 0.000 2.569 353 F HA 0.641 5.165 4.527 -0.006 0.000 0.312 353 F C 0.215 176.060 175.800 0.075 0.000 1.109 353 F CA -0.894 57.165 58.000 0.099 0.000 0.919 353 F CB 2.066 41.124 39.000 0.095 0.000 1.211 353 F HN 0.469 nan 8.300 nan 0.000 0.446 354 E N 1.088 121.409 120.200 0.202 0.000 2.383 354 E HA 0.807 5.153 4.350 -0.006 0.000 0.275 354 E C -1.147 175.536 176.600 0.138 0.000 0.918 354 E CA -0.917 55.564 56.400 0.134 0.000 0.764 354 E CB 2.725 32.463 29.700 0.064 0.000 1.252 354 E HN 0.902 nan 8.360 nan 0.000 0.449 355 G N 0.556 109.429 108.800 0.121 0.000 2.547 355 G HA2 0.689 4.646 3.960 -0.006 0.000 0.291 355 G HA3 0.689 4.646 3.960 -0.006 0.000 0.291 355 G C -1.784 173.186 174.900 0.117 0.000 1.471 355 G CA -0.092 45.087 45.100 0.132 0.000 0.798 355 G HN 0.655 nan 8.290 nan 0.000 0.504 356 A N -1.012 121.888 122.820 0.133 0.000 2.606 356 A HA 1.088 5.404 4.320 -0.006 0.000 0.293 356 A C -0.614 177.084 177.584 0.190 0.000 1.082 356 A CA 0.064 52.181 52.037 0.133 0.000 0.685 356 A CB 1.543 20.578 19.000 0.059 0.000 1.284 356 A HN 2.555 nan 8.150 nan 0.000 0.408 357 A N 0.561 123.498 122.820 0.195 0.000 2.520 357 A HA 0.880 5.197 4.320 -0.006 0.000 0.298 357 A C -0.629 177.079 177.584 0.207 0.000 1.051 357 A CA -0.452 51.713 52.037 0.214 0.000 0.690 357 A CB 1.457 20.554 19.000 0.162 0.000 1.281 357 A HN 1.179 nan 8.150 nan 0.000 0.402 358 R N 0.648 121.267 120.500 0.198 0.000 2.725 358 R HA 0.744 5.080 4.340 -0.006 0.000 0.277 358 R C -1.201 175.198 176.300 0.166 0.000 0.987 358 R CA -0.196 56.032 56.100 0.213 0.000 0.901 358 R CB 2.122 32.551 30.300 0.216 0.000 1.207 358 R HN 0.736 nan 8.270 nan 0.000 0.463 359 S N 1.288 117.082 115.700 0.156 0.000 2.502 359 S HA 0.420 4.886 4.470 -0.006 0.000 0.304 359 S C -1.610 173.077 174.600 0.145 0.000 1.097 359 S CA -0.723 57.548 58.200 0.118 0.000 1.045 359 S CB 1.185 64.430 63.200 0.075 0.000 1.019 359 S HN 0.567 nan 8.310 nan 0.000 0.481 360 D N 2.418 122.901 120.400 0.139 0.000 2.498 360 D HA 0.279 4.916 4.640 -0.006 0.000 0.247 360 D C -1.508 174.818 176.300 0.044 0.000 1.070 360 D CA -0.354 53.729 54.000 0.139 0.000 0.842 360 D CB 1.894 42.819 40.800 0.209 0.000 1.361 360 D HN 0.423 nan 8.370 nan 0.000 0.484 361 D N 1.637 122.042 120.400 0.008 0.000 2.461 361 D HA 0.152 4.788 4.640 -0.006 0.000 0.240 361 D C -0.646 175.548 176.300 -0.176 0.000 1.094 361 D CA -0.506 53.446 54.000 -0.081 0.000 0.868 361 D CB 0.437 41.233 40.800 -0.007 0.000 1.062 361 D HN 0.215 nan 8.370 nan 0.000 0.530 362 N N 0.745 119.155 118.700 -0.484 0.000 2.438 362 N HA 0.089 4.826 4.740 -0.006 0.000 0.282 362 N C 1.321 176.606 175.510 -0.375 0.000 1.037 362 N CA -0.294 52.412 53.050 -0.574 0.000 0.942 362 N CB 1.036 38.667 38.487 -1.427 0.000 1.136 362 N HN 0.143 nan 8.380 nan 0.000 0.481 363 S N 2.252 117.868 115.700 -0.139 0.000 2.462 363 S HA -0.229 4.238 4.470 -0.006 0.000 0.243 363 S C 1.347 175.948 174.600 0.003 0.000 1.003 363 S CA 0.927 59.109 58.200 -0.030 0.000 0.970 363 S CB -0.165 63.059 63.200 0.040 0.000 0.762 363 S HN 0.760 nan 8.310 nan 0.000 0.510 364 Q N 0.672 120.463 119.800 -0.015 0.000 2.481 364 Q HA 0.114 4.451 4.340 -0.006 0.000 0.219 364 Q C 1.561 177.629 176.000 0.114 0.000 0.920 364 Q CA 0.954 56.819 55.803 0.105 0.000 0.915 364 Q CB 0.059 28.928 28.738 0.218 0.000 1.057 364 Q HN 0.775 nan 8.270 nan 0.000 0.581 365 F N -1.716 118.259 119.950 0.040 0.000 2.720 365 F HA 0.598 5.121 4.527 -0.006 0.000 0.301 365 F C 1.110 176.927 175.800 0.027 0.000 1.103 365 F CA 0.181 58.195 58.000 0.022 0.000 1.291 365 F CB 0.317 39.310 39.000 -0.013 0.000 1.086 365 F HN 0.206 nan 8.300 nan 0.000 0.592 366 G N 1.784 110.352 108.800 -0.386 0.000 2.662 366 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.236 366 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.236 366 G C -0.600 174.114 174.900 -0.310 0.000 1.212 366 G CA -0.242 44.706 45.100 -0.253 0.000 0.968 366 G HN 0.657 nan 8.290 nan 0.000 0.576 367 R N 0.702 121.185 120.500 -0.029 0.000 2.368 367 R HA 0.668 5.005 4.340 -0.006 0.000 0.302 367 R C -0.467 175.943 176.300 0.183 0.000 1.002 367 R CA -0.454 55.667 56.100 0.035 0.000 0.929 367 R CB 0.672 30.992 30.300 0.033 0.000 1.073 367 R HN 0.878 nan 8.270 nan 0.000 0.464 368 H N 2.305 121.400 119.070 0.042 0.000 3.026 368 H HA 0.338 4.890 4.556 -0.006 0.000 0.352 368 H C -1.421 173.904 175.328 -0.005 0.000 1.090 368 H CA -0.477 55.582 56.048 0.018 0.000 1.268 368 H CB 1.881 31.614 29.762 -0.049 0.000 1.816 368 H HN 0.913 nan 8.280 nan 0.000 0.518 369 G N 1.648 110.262 108.800 -0.311 0.000 2.471 369 G HA2 0.505 4.461 3.960 -0.006 0.000 0.332 369 G HA3 0.505 4.461 3.960 -0.006 0.000 0.332 369 G C -0.960 173.896 174.900 -0.072 0.000 1.176 369 G CA -0.422 44.615 45.100 -0.104 0.000 0.949 369 G HN 0.489 nan 8.290 nan 0.000 0.488 370 T N 0.453 115.081 114.554 0.123 0.000 2.853 370 T HA 0.688 5.035 4.350 -0.006 0.000 0.311 370 T C -2.018 172.885 174.700 0.339 0.000 1.307 370 T CA -0.553 61.680 62.100 0.222 0.000 1.019 370 T CB 1.223 70.242 68.868 0.252 0.000 1.264 370 T HN 0.904 nan 8.240 nan 0.000 0.497 371 W N 3.253 124.562 121.300 0.016 0.000 3.275 371 W HA 0.627 5.284 4.660 -0.006 0.000 0.306 371 W C -2.146 174.370 176.519 -0.005 0.000 1.259 371 W CA -1.030 56.327 57.345 0.020 0.000 1.194 371 W CB 0.356 29.842 29.460 0.044 0.000 1.375 371 W HN 0.844 nan 8.180 nan 0.000 0.564 372 Q N 1.680 121.453 119.800 -0.044 0.000 2.389 372 Q HA 0.828 5.164 4.340 -0.006 0.000 0.277 372 Q C -1.195 174.804 176.000 -0.003 0.000 1.082 372 Q CA -0.799 54.852 55.803 -0.253 0.000 0.810 372 Q CB 3.033 31.655 28.738 -0.193 0.000 1.374 372 Q HN 0.335 nan 8.270 nan 0.000 0.422 373 T N 0.746 115.273 114.554 -0.045 0.000 2.903 373 T HA 0.662 5.009 4.350 -0.006 0.000 0.299 373 T C -0.945 173.792 174.700 0.061 0.000 1.093 373 T CA -0.686 61.478 62.100 0.107 0.000 1.002 373 T CB 1.941 70.940 68.868 0.217 0.000 1.127 373 T HN 0.534 nan 8.240 nan 0.000 0.488 374 S N 0.655 116.407 115.700 0.088 0.000 2.536 374 S HA 0.793 5.260 4.470 -0.006 0.000 0.271 374 S C -1.161 173.475 174.600 0.060 0.000 1.134 374 S CA -0.683 57.546 58.200 0.049 0.000 0.897 374 S CB 1.656 64.849 63.200 -0.012 0.000 1.094 374 S HN 1.001 nan 8.310 nan 0.000 0.473 375 A N 1.785 124.624 122.820 0.031 0.000 2.355 375 A HA 0.887 5.204 4.320 -0.006 0.000 0.317 375 A C 0.077 177.595 177.584 -0.110 0.000 1.094 375 A CA -0.597 51.377 52.037 -0.105 0.000 0.764 375 A CB 1.198 20.215 19.000 0.028 0.000 1.230 375 A HN 0.903 nan 8.150 nan 0.000 0.448 376 G N 0.040 108.727 108.800 -0.189 0.000 2.420 376 G HA2 0.515 4.472 3.960 -0.006 0.000 0.331 376 G HA3 0.515 4.472 3.960 -0.006 0.000 0.331 376 G C -1.455 173.410 174.900 -0.058 0.000 1.168 376 G CA -0.427 44.609 45.100 -0.106 0.000 0.936 376 G HN 0.797 nan 8.290 nan 0.000 0.479 377 W N 2.453 123.612 121.300 -0.235 0.000 2.424 377 W HA 0.513 5.169 4.660 -0.006 0.000 0.318 377 W C -0.278 176.122 176.519 -0.198 0.000 1.016 377 W CA -1.911 55.166 57.345 -0.446 0.000 1.268 377 W CB 1.282 30.581 29.460 -0.268 0.000 1.297 377 W HN 0.540 nan 8.180 nan 0.000 0.428 378 E N 5.696 125.782 120.200 -0.190 0.000 1.861 378 E HA 0.068 4.414 4.350 -0.006 0.000 0.263 378 E C 0.537 176.789 176.600 -0.580 0.000 1.137 378 E CA -0.316 55.865 56.400 -0.364 0.000 0.944 378 E CB -0.270 29.284 29.700 -0.242 0.000 1.092 378 E HN 0.427 nan 8.360 nan 0.000 0.420 379 F N 3.165 122.639 119.950 -0.794 0.000 2.780 379 F HA 0.361 4.884 4.527 -0.006 0.000 0.299 379 F C 0.114 175.701 175.800 -0.355 0.000 1.146 379 F CA -0.292 57.153 58.000 -0.925 0.000 1.428 379 F CB 0.125 38.273 39.000 -1.421 0.000 1.115 379 F HN 0.098 nan 8.300 nan 0.000 0.583 380 I N 0.431 120.441 120.570 -0.934 0.000 2.731 380 I HA 0.078 4.244 4.170 -0.006 0.000 0.289 380 I C -0.656 175.278 176.117 -0.305 0.000 1.399 380 I CA -1.006 60.026 61.300 -0.446 0.000 1.048 380 I CB 2.210 39.954 38.000 -0.427 0.000 1.345 380 I HN -0.044 nan 8.210 nan 0.000 0.425 381 E N 4.358 124.476 120.200 -0.137 0.000 2.568 381 E HA 0.175 4.522 4.350 -0.006 0.000 0.262 381 E C 1.169 177.737 176.600 -0.053 0.000 0.961 381 E CA 1.535 57.872 56.400 -0.104 0.000 0.945 381 E CB 0.421 30.084 29.700 -0.062 0.000 0.924 381 E HN 0.867 nan 8.360 nan 0.000 0.467 382 G N 2.938 111.636 108.800 -0.170 0.000 2.179 382 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.260 382 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.260 382 G C -0.600 173.944 174.900 -0.593 0.000 0.977 382 G CA 0.513 45.416 45.100 -0.328 0.000 0.641 382 G HN 0.496 nan 8.290 nan 0.000 0.533 383 Y N -0.663 119.375 120.300 -0.437 0.000 2.442 383 Y HA 0.779 5.325 4.550 -0.006 0.000 0.344 383 Y C 0.358 175.881 175.900 -0.629 0.000 0.976 383 Y CA -1.071 56.721 58.100 -0.512 0.000 1.040 383 Y CB 1.974 40.079 38.460 -0.591 0.000 1.228 383 Y HN 0.236 nan 8.280 nan 0.000 0.451 384 R N 3.076 123.480 120.500 -0.161 0.000 2.533 384 R HA 0.442 4.778 4.340 -0.006 0.000 0.288 384 R C -2.183 174.119 176.300 0.003 0.000 1.039 384 R CA -0.700 55.327 56.100 -0.122 0.000 0.909 384 R CB 1.114 31.288 30.300 -0.209 0.000 1.195 384 R HN 0.635 nan 8.270 nan 0.000 0.438 385 F N 6.745 126.650 119.950 -0.075 0.000 2.404 385 F HA 0.494 5.018 4.527 -0.006 0.000 0.358 385 F C -0.848 174.832 175.800 -0.199 0.000 1.120 385 F CA -0.543 57.229 58.000 -0.381 0.000 1.144 385 F CB 0.617 39.329 39.000 -0.480 0.000 1.133 385 F HN 0.354 nan 8.300 nan 0.000 0.495 386 I N 6.513 126.302 120.570 -1.302 0.000 2.389 386 I HA 0.491 4.658 4.170 -0.006 0.000 0.288 386 I C -0.412 175.262 176.117 -0.740 0.000 0.999 386 I CA -0.866 59.959 61.300 -0.791 0.000 1.129 386 I CB 1.492 39.215 38.000 -0.461 0.000 1.288 386 I HN 0.712 nan 8.210 nan 0.000 0.444 387 A N 4.853 127.478 122.820 -0.325 0.000 2.304 387 A HA 0.821 5.138 4.320 -0.006 0.000 0.323 387 A C -0.404 177.193 177.584 0.021 0.000 1.195 387 A CA -0.347 51.664 52.037 -0.043 0.000 0.826 387 A CB 0.912 20.023 19.000 0.187 0.000 1.184 387 A HN 0.634 nan 8.150 nan 0.000 0.496 388 S N 0.608 116.339 115.700 0.052 0.000 2.536 388 S HA 0.660 5.127 4.470 -0.006 0.000 0.287 388 S C -1.416 173.227 174.600 0.071 0.000 1.101 388 S CA -0.376 57.842 58.200 0.029 0.000 0.950 388 S CB 1.321 64.500 63.200 -0.036 0.000 1.056 388 S HN 0.726 nan 8.310 nan 0.000 0.481 389 Y N 0.746 120.939 120.300 -0.179 0.000 2.457 389 Y HA 0.703 5.249 4.550 -0.006 0.000 0.343 389 Y C -0.326 175.254 175.900 -0.534 0.000 0.994 389 Y CA -0.265 57.600 58.100 -0.391 0.000 1.031 389 Y CB 1.627 39.849 38.460 -0.397 0.000 1.246 389 Y HN 0.875 nan 8.280 nan 0.000 0.449 390 G N 2.452 110.433 108.800 -1.365 0.000 2.718 390 G HA2 0.509 4.466 3.960 -0.006 0.000 0.295 390 G HA3 0.509 4.466 3.960 -0.006 0.000 0.295 390 G C -1.767 172.494 174.900 -1.065 0.000 1.421 390 G CA -0.832 43.683 45.100 -0.975 0.000 0.902 390 G HN 0.578 nan 8.290 nan 0.000 0.501 391 T N 0.412 114.527 114.554 -0.731 0.000 2.841 391 T HA 0.801 5.147 4.350 -0.006 0.000 0.283 391 T C 0.013 174.605 174.700 -0.181 0.000 1.000 391 T CA -0.147 61.685 62.100 -0.446 0.000 0.977 391 T CB 1.405 70.057 68.868 -0.359 0.000 0.979 391 T HN 1.247 nan 8.240 nan 0.000 0.446 392 S N 2.301 117.941 115.700 -0.101 0.000 2.705 392 S HA 0.876 5.343 4.470 -0.006 0.000 0.280 392 S C -1.573 173.078 174.600 0.086 0.000 1.174 392 S CA -0.983 57.218 58.200 0.002 0.000 0.823 392 S CB 1.542 64.675 63.200 -0.112 0.000 1.162 392 S HN 0.874 nan 8.310 nan 0.000 0.487 393 Y N -0.910 119.336 120.300 -0.090 0.000 2.689 393 Y HA 0.892 5.438 4.550 -0.006 0.000 0.333 393 Y C -1.425 174.345 175.900 -0.216 0.000 1.190 393 Y CA -1.089 56.910 58.100 -0.168 0.000 1.063 393 Y CB 1.239 39.571 38.460 -0.214 0.000 1.294 393 Y HN 0.868 nan 8.280 nan 0.000 0.466 394 K N 1.868 122.186 120.400 -0.137 0.000 2.581 394 K HA 0.765 5.082 4.320 -0.006 0.000 0.249 394 K C -1.350 175.210 176.600 -0.066 0.000 0.966 394 K CA -0.251 55.919 56.287 -0.196 0.000 0.811 394 K CB 1.688 34.101 32.500 -0.144 0.000 1.223 394 K HN 1.109 nan 8.250 nan 0.000 0.438 395 A N 5.066 127.865 122.820 -0.036 0.000 2.445 395 A HA 0.486 4.803 4.320 -0.006 0.000 0.242 395 A C -2.250 175.285 177.584 -0.081 0.000 1.075 395 A CA -0.905 51.116 52.037 -0.027 0.000 0.777 395 A CB -0.354 18.721 19.000 0.126 0.000 1.013 395 A HN 0.624 nan 8.150 nan 0.000 0.493 396 P HA 0.222 nan 4.420 nan 0.000 0.274 396 P C -0.782 176.451 177.300 -0.111 0.000 1.231 396 P CA -0.371 62.650 63.100 -0.132 0.000 0.790 396 P CB 0.688 32.296 31.700 -0.153 0.000 0.951 397 N N 1.551 120.160 118.700 -0.152 0.000 2.477 397 N HA 0.182 4.919 4.740 -0.006 0.000 0.284 397 N C 1.036 176.425 175.510 -0.202 0.000 1.182 397 N CA -0.695 52.273 53.050 -0.137 0.000 0.949 397 N CB -0.022 38.395 38.487 -0.117 0.000 1.204 397 N HN 0.026 nan 8.380 nan 0.000 0.526 398 L N -0.228 120.903 121.223 -0.154 0.000 1.991 398 L HA -0.209 4.128 4.340 -0.006 0.000 0.221 398 L C 2.232 178.970 176.870 -0.221 0.000 1.079 398 L CA 2.647 57.374 54.840 -0.188 0.000 0.778 398 L CB -1.911 40.100 42.059 -0.080 0.000 0.893 398 L HN 0.882 nan 8.230 nan 0.000 0.437 399 G N -0.719 108.012 108.800 -0.115 0.000 2.450 399 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.220 399 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.220 399 G C 1.488 176.334 174.900 -0.091 0.000 1.130 399 G CA 0.577 45.652 45.100 -0.042 0.000 0.760 399 G HN 0.550 nan 8.290 nan 0.000 0.557 400 Q N -0.629 119.019 119.800 -0.254 0.000 2.432 400 Q HA 0.300 4.636 4.340 -0.006 0.000 0.205 400 Q C 2.230 178.085 176.000 -0.241 0.000 0.945 400 Q CA 0.207 55.790 55.803 -0.367 0.000 0.924 400 Q CB 0.126 28.533 28.738 -0.552 0.000 1.016 400 Q HN 0.432 nan 8.270 nan 0.000 0.503 401 L N -1.820 119.167 121.223 -0.394 0.000 2.349 401 L HA 0.087 4.423 4.340 -0.006 0.000 0.200 401 L C 0.830 177.319 176.870 -0.636 0.000 1.064 401 L CA 0.689 55.110 54.840 -0.698 0.000 0.821 401 L CB 0.349 41.599 42.059 -1.348 0.000 1.027 401 L HN 0.212 nan 8.230 nan 0.000 0.476 402 Y N -0.562 119.683 120.300 -0.092 0.000 2.641 402 Y HA 0.363 4.909 4.550 -0.006 0.000 0.248 402 Y C 1.227 177.150 175.900 0.038 0.000 1.170 402 Y CA -0.723 57.342 58.100 -0.057 0.000 1.201 402 Y CB 0.507 38.759 38.460 -0.347 0.000 1.232 402 Y HN 0.006 nan 8.280 nan 0.000 0.537 403 G N -0.230 108.666 108.800 0.159 0.000 2.563 403 G HA2 0.027 3.984 3.960 -0.006 0.000 0.283 403 G HA3 0.027 3.984 3.960 -0.006 0.000 0.283 403 G C 0.635 175.659 174.900 0.207 0.000 1.309 403 G CA -0.508 44.704 45.100 0.187 0.000 1.022 403 G HN 0.421 nan 8.290 nan 0.000 0.501 404 F N -0.926 118.953 119.950 -0.118 0.000 2.147 404 F HA -0.198 4.326 4.527 -0.006 0.000 0.301 404 F C 1.444 177.061 175.800 -0.306 0.000 1.084 404 F CA 1.175 58.978 58.000 -0.328 0.000 1.268 404 F CB 0.127 38.712 39.000 -0.692 0.000 1.009 404 F HN 0.403 nan 8.300 nan 0.000 0.486 405 Y N 0.367 120.912 120.300 0.410 0.000 2.607 405 Y HA 0.320 4.867 4.550 -0.006 0.000 0.266 405 Y C 1.296 177.372 175.900 0.294 0.000 1.178 405 Y CA -0.439 57.838 58.100 0.294 0.000 1.226 405 Y CB -0.475 38.110 38.460 0.207 0.000 1.144 405 Y HN -0.031 nan 8.280 nan 0.000 0.528 406 G N 1.342 110.353 108.800 0.351 0.000 2.716 406 G HA2 0.077 4.034 3.960 -0.006 0.000 0.251 406 G HA3 0.077 4.034 3.960 -0.006 0.000 0.251 406 G C -0.513 174.453 174.900 0.111 0.000 1.224 406 G CA -0.390 44.839 45.100 0.216 0.000 0.891 406 G HN 0.492 nan 8.290 nan 0.000 0.561 407 N N 0.026 118.733 118.700 0.011 0.000 2.752 407 N HA 0.259 4.995 4.740 -0.006 0.000 0.268 407 N C -2.398 173.072 175.510 -0.066 0.000 1.190 407 N CA -1.310 51.710 53.050 -0.051 0.000 0.897 407 N CB 2.421 40.818 38.487 -0.151 0.000 1.515 407 N HN 0.099 nan 8.380 nan 0.000 0.567 408 P HA 0.088 nan 4.420 nan 0.000 0.236 408 P C -0.141 177.187 177.300 0.048 0.000 1.177 408 P CA 0.555 63.677 63.100 0.035 0.000 0.773 408 P CB 0.178 32.017 31.700 0.231 0.000 0.878 409 N N -0.264 118.457 118.700 0.035 0.000 2.279 409 N HA 0.130 4.866 4.740 -0.006 0.000 0.226 409 N C 0.235 175.770 175.510 0.041 0.000 1.126 409 N CA -0.063 53.022 53.050 0.058 0.000 0.846 409 N CB 0.025 38.550 38.487 0.065 0.000 1.050 409 N HN 0.231 nan 8.380 nan 0.000 0.502 410 L N 0.678 121.902 121.223 0.002 0.000 2.467 410 L HA 0.065 4.402 4.340 -0.006 0.000 0.270 410 L C 0.619 177.484 176.870 -0.008 0.000 1.205 410 L CA 0.217 55.049 54.840 -0.013 0.000 0.828 410 L CB 0.450 42.470 42.059 -0.064 0.000 1.101 410 L HN -0.041 nan 8.230 nan 0.000 0.479 411 D N 1.802 122.182 120.400 -0.033 0.000 2.388 411 D HA 0.361 4.997 4.640 -0.006 0.000 0.254 411 D C -2.264 173.873 176.300 -0.272 0.000 1.111 411 D CA -1.405 52.527 54.000 -0.112 0.000 0.993 411 D CB 0.847 41.619 40.800 -0.047 0.000 1.118 411 D HN 0.200 nan 8.370 nan 0.000 0.502 412 P HA 0.133 nan 4.420 nan 0.000 0.274 412 P C -0.580 176.567 177.300 -0.255 0.000 1.237 412 P CA -0.129 62.660 63.100 -0.519 0.000 0.793 412 P CB 0.668 31.827 31.700 -0.902 0.000 0.977 413 E N 1.258 121.367 120.200 -0.152 0.000 2.283 413 E HA 0.217 4.563 4.350 -0.006 0.000 0.278 413 E C -0.362 176.194 176.600 -0.074 0.000 1.027 413 E CA -0.377 55.986 56.400 -0.062 0.000 0.843 413 E CB 0.635 30.342 29.700 0.012 0.000 1.062 413 E HN 0.251 nan 8.360 nan 0.000 0.401 414 K N 1.583 121.969 120.400 -0.023 0.000 2.323 414 K HA 0.401 4.717 4.320 -0.006 0.000 0.259 414 K C -0.830 175.769 176.600 -0.002 0.000 0.947 414 K CA -0.614 55.684 56.287 0.017 0.000 0.819 414 K CB 2.072 34.620 32.500 0.080 0.000 1.109 414 K HN 0.294 nan 8.250 nan 0.000 0.429 415 S N 2.753 118.429 115.700 -0.041 0.000 2.513 415 S HA 0.428 4.895 4.470 -0.006 0.000 0.299 415 S C -1.275 173.228 174.600 -0.162 0.000 1.087 415 S CA -0.893 57.257 58.200 -0.084 0.000 1.012 415 S CB 0.787 63.904 63.200 -0.139 0.000 1.044 415 S HN 0.500 nan 8.310 nan 0.000 0.485 416 K N 3.117 123.403 120.400 -0.190 0.000 2.358 416 K HA 0.441 4.757 4.320 -0.006 0.000 0.260 416 K C -0.831 175.430 176.600 -0.566 0.000 0.956 416 K CA -0.579 55.423 56.287 -0.475 0.000 0.834 416 K CB 1.841 34.111 32.500 -0.383 0.000 1.102 416 K HN 0.613 nan 8.250 nan 0.000 0.431 417 Q N 1.857 121.183 119.800 -0.790 0.000 2.365 417 Q HA 0.449 4.785 4.340 -0.006 0.000 0.269 417 Q C -1.025 174.638 176.000 -0.562 0.000 1.061 417 Q CA -0.832 54.701 55.803 -0.450 0.000 0.816 417 Q CB 2.394 30.968 28.738 -0.273 0.000 1.325 417 Q HN 0.463 nan 8.270 nan 0.000 0.446 418 W N 1.072 122.390 121.300 0.029 0.000 2.761 418 W HA 0.567 5.223 4.660 -0.006 0.000 0.340 418 W C -0.268 176.318 176.519 0.111 0.000 1.072 418 W CA -0.428 56.988 57.345 0.119 0.000 1.215 418 W CB 2.213 31.786 29.460 0.189 0.000 1.420 418 W HN 0.651 nan 8.180 nan 0.000 0.519 419 E N 0.774 121.172 120.200 0.330 0.000 2.347 419 E HA 0.472 4.818 4.350 -0.006 0.000 0.285 419 E C -1.014 175.674 176.600 0.146 0.000 0.925 419 E CA -0.394 56.144 56.400 0.229 0.000 0.779 419 E CB 2.001 31.795 29.700 0.157 0.000 1.233 419 E HN 0.556 nan 8.360 nan 0.000 0.414 420 G N 1.686 110.566 108.800 0.134 0.000 2.452 420 G HA2 0.794 4.750 3.960 -0.006 0.000 0.324 420 G HA3 0.794 4.750 3.960 -0.006 0.000 0.324 420 G C -1.195 173.675 174.900 -0.050 0.000 1.214 420 G CA -0.131 44.989 45.100 0.032 0.000 0.947 420 G HN 0.528 nan 8.290 nan 0.000 0.478 421 A N 0.844 123.450 122.820 -0.358 0.000 2.556 421 A HA 0.882 5.199 4.320 -0.006 0.000 0.294 421 A C -1.846 175.542 177.584 -0.326 0.000 1.091 421 A CA -0.687 51.246 52.037 -0.173 0.000 0.704 421 A CB 1.450 20.376 19.000 -0.123 0.000 1.300 421 A HN 0.620 nan 8.150 nan 0.000 0.406 422 F N 0.247 120.258 119.950 0.102 0.000 2.547 422 F HA 0.610 5.133 4.527 -0.006 0.000 0.316 422 F C 0.077 175.837 175.800 -0.066 0.000 1.121 422 F CA -0.037 58.065 58.000 0.170 0.000 0.911 422 F CB 2.407 41.669 39.000 0.437 0.000 1.179 422 F HN 0.742 nan 8.300 nan 0.000 0.443 423 E N 2.578 122.647 120.200 -0.220 0.000 2.308 423 E HA 0.775 5.122 4.350 -0.006 0.000 0.275 423 E C -1.196 174.865 176.600 -0.898 0.000 0.890 423 E CA -0.790 55.270 56.400 -0.568 0.000 0.754 423 E CB 2.349 31.855 29.700 -0.322 0.000 1.207 423 E HN 0.829 nan 8.360 nan 0.000 0.426 424 G N 2.578 110.483 108.800 -1.492 0.000 2.547 424 G HA2 0.342 4.298 3.960 -0.006 0.000 0.291 424 G HA3 0.342 4.298 3.960 -0.006 0.000 0.291 424 G C -1.929 172.284 174.900 -1.145 0.000 1.471 424 G CA -0.867 43.432 45.100 -1.333 0.000 0.798 424 G HN 0.512 nan 8.290 nan 0.000 0.504 425 L N 2.066 122.793 121.223 -0.825 0.000 2.295 425 L HA 0.756 5.092 4.340 -0.006 0.000 0.281 425 L C -0.131 176.592 176.870 -0.245 0.000 1.018 425 L CA -0.445 54.164 54.840 -0.385 0.000 0.841 425 L CB 1.241 43.131 42.059 -0.281 0.000 1.218 425 L HN 0.734 nan 8.230 nan 0.000 0.424 426 T N 2.190 116.795 114.554 0.085 0.000 2.848 426 T HA 0.559 4.905 4.350 -0.006 0.000 0.285 426 T C 0.595 175.372 174.700 0.129 0.000 0.995 426 T CA 0.229 62.448 62.100 0.199 0.000 0.970 426 T CB 1.645 70.766 68.868 0.423 0.000 0.976 426 T HN 1.031 nan 8.240 nan 0.000 0.441 427 A N 2.279 125.149 122.820 0.084 0.000 2.624 427 A HA 0.116 4.432 4.320 -0.006 0.000 0.302 427 A C 1.726 179.328 177.584 0.030 0.000 1.504 427 A CA 1.525 53.586 52.037 0.040 0.000 0.804 427 A CB -2.079 16.928 19.000 0.012 0.000 1.020 427 A HN 2.807 nan 8.150 nan 0.000 0.444 428 G N -4.142 104.687 108.800 0.050 0.000 2.179 428 G HA2 0.088 4.044 3.960 -0.006 0.000 0.220 428 G HA3 0.088 4.044 3.960 -0.006 0.000 0.220 428 G C 0.109 175.079 174.900 0.117 0.000 0.990 428 G CA 0.223 45.364 45.100 0.068 0.000 0.646 428 G HN 1.794 nan 8.290 nan 0.000 0.517 429 V N 1.765 121.747 119.914 0.114 0.000 2.444 429 V HA 0.455 4.571 4.120 -0.006 0.000 0.294 429 V C -0.265 175.972 176.094 0.238 0.000 1.022 429 V CA -1.344 61.072 62.300 0.195 0.000 0.850 429 V CB 1.655 33.523 31.823 0.076 0.000 0.992 429 V HN 0.287 nan 8.190 nan 0.000 0.426 430 N N 6.385 125.210 118.700 0.209 0.000 2.422 430 N HA 0.383 5.119 4.740 -0.006 0.000 0.264 430 N C -0.835 174.809 175.510 0.223 0.000 1.063 430 N CA -0.193 52.926 53.050 0.115 0.000 0.959 430 N CB 1.453 39.970 38.487 0.050 0.000 1.087 430 N HN 0.853 nan 8.380 nan 0.000 0.483 431 W N 1.656 122.966 121.300 0.017 0.000 3.062 431 W HA 0.637 5.294 4.660 -0.006 0.000 0.336 431 W C -1.126 175.418 176.519 0.042 0.000 1.224 431 W CA -0.927 56.445 57.345 0.045 0.000 1.159 431 W CB 1.358 30.851 29.460 0.055 0.000 1.454 431 W HN 0.322 nan 8.180 nan 0.000 0.569 432 R N 1.730 122.476 120.500 0.410 0.000 2.604 432 R HA 0.704 5.040 4.340 -0.006 0.000 0.270 432 R C -2.191 174.361 176.300 0.420 0.000 1.052 432 R CA -0.675 55.569 56.100 0.239 0.000 0.902 432 R CB 2.615 32.959 30.300 0.073 0.000 1.233 432 R HN 0.692 nan 8.270 nan 0.000 0.455 433 I N 2.595 123.422 120.570 0.428 0.000 2.548 433 I HA 0.405 4.571 4.170 -0.006 0.000 0.287 433 I C -1.480 174.805 176.117 0.280 0.000 1.103 433 I CA -0.303 61.207 61.300 0.350 0.000 1.049 433 I CB 2.307 40.531 38.000 0.374 0.000 1.232 433 I HN 0.659 nan 8.210 nan 0.000 0.429 434 S N 4.268 120.084 115.700 0.192 0.000 2.532 434 S HA 0.812 5.278 4.470 -0.006 0.000 0.301 434 S C -0.204 174.460 174.600 0.107 0.000 1.083 434 S CA -0.595 57.697 58.200 0.154 0.000 1.025 434 S CB 1.958 65.246 63.200 0.147 0.000 1.056 434 S HN 0.782 nan 8.310 nan 0.000 0.494 435 G N 1.720 110.577 108.800 0.095 0.000 2.478 435 G HA2 0.656 4.613 3.960 -0.006 0.000 0.317 435 G HA3 0.656 4.613 3.960 -0.006 0.000 0.317 435 G C -1.201 173.733 174.900 0.056 0.000 1.259 435 G CA -0.680 44.413 45.100 -0.011 0.000 0.933 435 G HN 0.627 nan 8.290 nan 0.000 0.478 436 Y N 0.057 120.424 120.300 0.112 0.000 2.598 436 Y HA 0.831 5.378 4.550 -0.006 0.000 0.340 436 Y C -0.053 175.936 175.900 0.148 0.000 1.038 436 Y CA -1.746 56.431 58.100 0.128 0.000 1.100 436 Y CB 1.836 40.351 38.460 0.091 0.000 1.281 436 Y HN 0.531 nan 8.280 nan 0.000 0.488 437 R N 2.195 122.979 120.500 0.473 0.000 2.480 437 R HA 0.401 4.737 4.340 -0.006 0.000 0.306 437 R C -1.800 174.769 176.300 0.449 0.000 0.958 437 R CA -0.682 55.662 56.100 0.406 0.000 0.861 437 R CB 1.072 31.567 30.300 0.323 0.000 1.171 437 R HN 0.871 nan 8.270 nan 0.000 0.445 438 N N 3.004 121.906 118.700 0.336 0.000 2.491 438 N HA 0.196 4.932 4.740 -0.006 0.000 0.274 438 N C -1.786 173.848 175.510 0.206 0.000 1.023 438 N CA -0.560 52.622 53.050 0.220 0.000 0.902 438 N CB 1.528 40.078 38.487 0.105 0.000 1.267 438 N HN 0.507 nan 8.380 nan 0.000 0.503 439 D N 2.069 122.615 120.400 0.243 0.000 2.317 439 D HA 0.256 4.892 4.640 -0.006 0.000 0.234 439 D C -0.100 176.273 176.300 0.122 0.000 1.112 439 D CA -0.098 54.023 54.000 0.201 0.000 0.840 439 D CB 1.533 42.502 40.800 0.281 0.000 1.078 439 D HN 0.118 nan 8.370 nan 0.000 0.486 440 V N 1.613 121.589 119.914 0.102 0.000 2.612 440 V HA 0.697 4.813 4.120 -0.006 0.000 0.301 440 V C 0.449 176.595 176.094 0.087 0.000 1.046 440 V CA -0.570 61.777 62.300 0.079 0.000 0.946 440 V CB 1.758 33.641 31.823 0.100 0.000 1.003 440 V HN 0.668 nan 8.190 nan 0.000 0.459 441 S N 1.099 116.843 115.700 0.074 0.000 2.651 441 S HA 0.586 5.052 4.470 -0.006 0.000 0.279 441 S C -0.797 173.841 174.600 0.063 0.000 1.148 441 S CA -0.475 57.769 58.200 0.074 0.000 0.837 441 S CB 2.048 65.297 63.200 0.081 0.000 1.138 441 S HN 0.761 nan 8.310 nan 0.000 0.478 442 D N 0.271 120.708 120.400 0.062 0.000 2.723 442 D HA -0.113 4.524 4.640 -0.006 0.000 0.236 442 D C -0.541 175.792 176.300 0.056 0.000 1.138 442 D CA 0.825 54.857 54.000 0.053 0.000 0.676 442 D CB -1.571 39.249 40.800 0.033 0.000 1.069 442 D HN 0.615 nan 8.370 nan 0.000 0.430 443 L N 0.333 121.601 121.223 0.075 0.000 2.416 443 L HA 0.222 4.558 4.340 -0.006 0.000 0.272 443 L C 1.267 178.195 176.870 0.097 0.000 1.161 443 L CA -0.232 54.660 54.840 0.087 0.000 0.845 443 L CB 0.564 42.680 42.059 0.095 0.000 1.119 443 L HN 0.029 nan 8.230 nan 0.000 0.464 444 I N 3.734 124.354 120.570 0.083 0.000 2.347 444 I HA 0.110 4.276 4.170 -0.006 0.000 0.294 444 I C -0.603 175.641 176.117 0.212 0.000 1.090 444 I CA 0.030 61.393 61.300 0.105 0.000 1.314 444 I CB 0.185 38.175 38.000 -0.017 0.000 1.423 444 I HN 0.500 nan 8.210 nan 0.000 0.503 445 D N 5.205 125.792 120.400 0.311 0.000 2.575 445 D HA 0.195 4.831 4.640 -0.006 0.000 0.236 445 D C -0.761 175.760 176.300 0.369 0.000 1.075 445 D CA -0.486 53.732 54.000 0.363 0.000 0.860 445 D CB 1.909 42.830 40.800 0.201 0.000 1.475 445 D HN 0.301 nan 8.370 nan 0.000 0.474 446 Y N 1.023 121.322 120.300 -0.001 0.000 2.425 446 Y HA 0.179 4.725 4.550 -0.006 0.000 0.331 446 Y C -0.085 175.738 175.900 -0.128 0.000 1.157 446 Y CA 0.151 57.981 58.100 -0.449 0.000 1.372 446 Y CB 0.759 38.819 38.460 -0.667 0.000 1.253 446 Y HN 0.135 nan 8.280 nan 0.000 0.536 447 D N 4.212 124.211 120.400 -0.668 0.000 2.329 447 D HA 0.104 4.740 4.640 -0.006 0.000 0.232 447 D C 0.190 176.058 176.300 -0.719 0.000 1.088 447 D CA -0.547 53.193 54.000 -0.433 0.000 0.835 447 D CB 1.022 41.713 40.800 -0.182 0.000 1.078 447 D HN 0.710 nan 8.370 nan 0.000 0.495 448 D N 1.818 122.086 120.400 -0.219 0.000 2.178 448 D HA -0.178 4.459 4.640 -0.006 0.000 0.202 448 D C 1.306 177.566 176.300 -0.066 0.000 0.974 448 D CA 1.222 55.220 54.000 -0.003 0.000 0.841 448 D CB -0.303 40.545 40.800 0.081 0.000 0.953 448 D HN 0.487 nan 8.370 nan 0.000 0.478 449 H N -0.311 118.683 119.070 -0.128 0.000 2.352 449 H HA -0.019 4.533 4.556 -0.006 0.000 0.299 449 H C 1.399 176.688 175.328 -0.065 0.000 1.097 449 H CA 2.215 58.214 56.048 -0.083 0.000 1.311 449 H CB 0.100 29.799 29.762 -0.105 0.000 1.377 449 H HN 0.385 nan 8.280 nan 0.000 0.504 450 T N -1.752 112.823 114.554 0.034 0.000 3.296 450 T HA 0.144 4.491 4.350 -0.006 0.000 0.285 450 T C 0.094 174.801 174.700 0.012 0.000 1.014 450 T CA -0.425 61.722 62.100 0.078 0.000 0.920 450 T CB -0.181 68.810 68.868 0.205 0.000 1.143 450 T HN 0.163 nan 8.240 nan 0.000 0.522 451 L N -0.064 121.075 121.223 -0.141 0.000 3.948 451 L HA -0.195 4.142 4.340 -0.006 0.000 0.453 451 L C 0.147 176.973 176.870 -0.074 0.000 1.137 451 L CA 1.317 56.102 54.840 -0.093 0.000 0.881 451 L CB -2.507 39.717 42.059 0.274 0.000 1.797 451 L HN 0.609 nan 8.230 nan 0.000 0.957 452 K N -1.147 119.073 120.400 -0.300 0.000 2.385 452 K HA 0.565 4.882 4.320 -0.006 0.000 0.248 452 K C -0.448 175.941 176.600 -0.351 0.000 0.955 452 K CA -0.859 55.300 56.287 -0.215 0.000 0.816 452 K CB 1.991 34.295 32.500 -0.326 0.000 1.250 452 K HN -0.175 nan 8.250 nan 0.000 0.434 453 Y N 0.925 121.146 120.300 -0.132 0.000 2.304 453 Y HA 0.237 4.783 4.550 -0.006 0.000 0.327 453 Y C -0.365 175.389 175.900 -0.243 0.000 1.209 453 Y CA 0.585 58.663 58.100 -0.037 0.000 1.299 453 Y CB 0.589 39.053 38.460 0.006 0.000 1.249 453 Y HN 0.383 nan 8.280 nan 0.000 0.519 454 Y N -0.502 119.900 120.300 0.171 0.000 2.625 454 Y HA 0.285 4.831 4.550 -0.006 0.000 0.338 454 Y C -0.501 175.450 175.900 0.085 0.000 1.123 454 Y CA -1.754 56.400 58.100 0.090 0.000 1.046 454 Y CB 1.167 39.645 38.460 0.030 0.000 1.299 454 Y HN 0.455 nan 8.280 nan 0.000 0.464 455 N N 2.388 121.217 118.700 0.214 0.000 2.420 455 N HA 0.090 4.826 4.740 -0.006 0.000 0.262 455 N C 0.309 175.893 175.510 0.122 0.000 1.144 455 N CA 0.221 53.349 53.050 0.130 0.000 0.952 455 N CB 0.884 39.419 38.487 0.081 0.000 1.081 455 N HN 0.983 nan 8.380 nan 0.000 0.480 456 E N 0.512 120.775 120.200 0.105 0.000 2.626 456 E HA 0.078 4.425 4.350 -0.006 0.000 0.194 456 E C 0.508 177.145 176.600 0.061 0.000 0.950 456 E CA -0.472 55.970 56.400 0.070 0.000 1.583 456 E CB -0.357 29.369 29.700 0.043 0.000 1.881 456 E HN 0.354 nan 8.360 nan 0.000 0.979 457 G N 1.274 110.119 108.800 0.074 0.000 2.507 457 G HA2 0.474 4.430 3.960 -0.006 0.000 0.271 457 G HA3 0.474 4.430 3.960 -0.006 0.000 0.271 457 G C -0.805 174.136 174.900 0.070 0.000 1.189 457 G CA -0.457 44.685 45.100 0.069 0.000 0.859 457 G HN 0.009 nan 8.290 nan 0.000 0.542 458 K N -0.169 120.270 120.400 0.065 0.000 2.375 458 K HA 0.703 5.019 4.320 -0.006 0.000 0.249 458 K C -0.629 176.012 176.600 0.070 0.000 0.942 458 K CA -0.644 55.685 56.287 0.071 0.000 0.806 458 K CB 2.616 35.157 32.500 0.067 0.000 1.227 458 K HN 0.622 nan 8.250 nan 0.000 0.430 459 A N 1.983 124.851 122.820 0.080 0.000 2.498 459 A HA 0.671 4.988 4.320 -0.006 0.000 0.298 459 A C -1.311 176.327 177.584 0.091 0.000 1.075 459 A CA -0.760 51.323 52.037 0.077 0.000 0.714 459 A CB 1.679 20.727 19.000 0.080 0.000 1.299 459 A HN 0.721 nan 8.150 nan 0.000 0.407 460 R N 1.597 122.147 120.500 0.084 0.000 2.513 460 R HA 0.706 5.043 4.340 -0.006 0.000 0.301 460 R C -1.631 174.728 176.300 0.098 0.000 0.968 460 R CA -0.445 55.716 56.100 0.102 0.000 0.872 460 R CB 1.058 31.409 30.300 0.084 0.000 1.177 460 R HN 0.720 nan 8.270 nan 0.000 0.444 461 I N 3.473 124.124 120.570 0.135 0.000 2.569 461 I HA 0.406 4.572 4.170 -0.006 0.000 0.296 461 I C -0.436 175.792 176.117 0.184 0.000 1.028 461 I CA -0.962 60.424 61.300 0.143 0.000 1.082 461 I CB 2.252 40.356 38.000 0.173 0.000 1.264 461 I HN 0.394 nan 8.210 nan 0.000 0.429 462 K N 3.970 124.447 120.400 0.128 0.000 2.545 462 K HA 0.644 4.961 4.320 -0.006 0.000 0.252 462 K C -0.561 176.048 176.600 0.015 0.000 0.948 462 K CA -0.435 55.907 56.287 0.092 0.000 0.827 462 K CB 2.617 35.179 32.500 0.104 0.000 1.128 462 K HN 0.891 nan 8.250 nan 0.000 0.429 463 G N 0.772 109.387 108.800 -0.308 0.000 2.680 463 G HA2 0.705 4.661 3.960 -0.006 0.000 0.290 463 G HA3 0.705 4.661 3.960 -0.006 0.000 0.290 463 G C -1.464 173.057 174.900 -0.632 0.000 1.355 463 G CA -0.502 44.249 45.100 -0.581 0.000 0.903 463 G HN 0.267 nan 8.290 nan 0.000 0.474 464 V N 0.110 119.845 119.914 -0.299 0.000 2.777 464 V HA 0.557 4.673 4.120 -0.006 0.000 0.306 464 V C -0.784 175.279 176.094 -0.051 0.000 1.112 464 V CA -0.728 61.487 62.300 -0.142 0.000 0.917 464 V CB 1.855 33.653 31.823 -0.042 0.000 1.018 464 V HN 0.930 nan 8.190 nan 0.000 0.426 465 E N 3.271 123.494 120.200 0.037 0.000 2.248 465 E HA 0.846 5.193 4.350 -0.006 0.000 0.267 465 E C -1.078 175.607 176.600 0.142 0.000 0.877 465 E CA -0.700 55.752 56.400 0.086 0.000 0.759 465 E CB 2.244 32.022 29.700 0.130 0.000 1.182 465 E HN 0.933 nan 8.360 nan 0.000 0.418 466 A N 2.842 125.767 122.820 0.176 0.000 2.408 466 A HA 0.632 4.949 4.320 -0.006 0.000 0.295 466 A C -0.715 176.990 177.584 0.201 0.000 1.040 466 A CA -0.558 51.610 52.037 0.219 0.000 0.707 466 A CB 1.596 20.750 19.000 0.256 0.000 1.235 466 A HN 0.630 nan 8.150 nan 0.000 0.418 467 T N -1.001 113.672 114.554 0.198 0.000 2.887 467 T HA 0.979 5.326 4.350 -0.006 0.000 0.292 467 T C -0.347 174.477 174.700 0.206 0.000 1.087 467 T CA -0.390 61.808 62.100 0.164 0.000 1.009 467 T CB 1.902 70.843 68.868 0.122 0.000 1.203 467 T HN 2.352 nan 8.240 nan 0.000 0.518 468 A N 1.591 124.512 122.820 0.168 0.000 2.573 468 A HA 0.706 5.023 4.320 -0.006 0.000 0.299 468 A C -1.420 176.256 177.584 0.154 0.000 1.060 468 A CA -1.196 50.986 52.037 0.240 0.000 0.736 468 A CB 0.742 19.933 19.000 0.318 0.000 1.280 468 A HN 1.241 nan 8.150 nan 0.000 0.401 469 N N -0.092 118.725 118.700 0.196 0.000 2.284 469 N HA 0.921 5.658 4.740 -0.006 0.000 0.289 469 N C -0.733 174.922 175.510 0.242 0.000 1.179 469 N CA -0.799 52.275 53.050 0.039 0.000 0.774 469 N CB 2.037 40.533 38.487 0.015 0.000 1.548 469 N HN 1.186 nan 8.380 nan 0.000 0.473 470 F N -2.681 117.343 119.950 0.124 0.000 2.807 470 F HA 0.572 5.095 4.527 -0.006 0.000 0.316 470 F C -2.000 173.913 175.800 0.188 0.000 1.162 470 F CA -1.109 56.962 58.000 0.118 0.000 0.910 470 F CB 1.013 40.060 39.000 0.078 0.000 1.314 470 F HN 0.234 nan 8.300 nan 0.000 0.454 471 D N 0.429 121.077 120.400 0.413 0.000 2.269 471 D HA 0.680 5.316 4.640 -0.006 0.000 0.244 471 D C -0.981 175.540 176.300 0.369 0.000 0.992 471 D CA -0.037 54.161 54.000 0.329 0.000 0.894 471 D CB 2.263 43.184 40.800 0.201 0.000 1.248 471 D HN 0.859 nan 8.370 nan 0.000 0.468 472 T N -1.571 113.190 114.554 0.345 0.000 3.293 472 T HA 0.571 4.917 4.350 -0.006 0.000 0.320 472 T C 0.711 175.522 174.700 0.186 0.000 0.995 472 T CA -0.272 61.971 62.100 0.239 0.000 1.041 472 T CB 1.301 70.316 68.868 0.245 0.000 1.058 472 T HN 0.538 nan 8.240 nan 0.000 0.453 473 G N 4.719 113.588 108.800 0.116 0.000 2.629 473 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.335 473 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.335 473 G C -1.107 173.853 174.900 0.100 0.000 1.347 473 G CA 0.349 45.499 45.100 0.084 0.000 0.979 473 G HN 0.795 nan 8.290 nan 0.000 0.534 474 P HA 0.158 nan 4.420 nan 0.000 0.247 474 P C 0.486 177.889 177.300 0.171 0.000 1.225 474 P CA 0.519 63.694 63.100 0.124 0.000 0.768 474 P CB -0.142 31.634 31.700 0.127 0.000 1.020 475 L N 0.061 121.367 121.223 0.139 0.000 2.292 475 L HA 0.295 4.632 4.340 -0.006 0.000 0.284 475 L C 0.322 177.258 176.870 0.111 0.000 1.065 475 L CA -0.072 54.843 54.840 0.125 0.000 0.806 475 L CB 0.988 43.111 42.059 0.105 0.000 1.175 475 L HN -0.215 nan 8.230 nan 0.000 0.431 476 T N 1.619 116.183 114.554 0.018 0.000 2.797 476 T HA 0.430 4.776 4.350 -0.006 0.000 0.279 476 T C -0.423 174.113 174.700 -0.274 0.000 0.991 476 T CA -0.586 61.498 62.100 -0.026 0.000 0.979 476 T CB 0.848 69.737 68.868 0.034 0.000 0.943 476 T HN 0.381 nan 8.240 nan 0.000 0.444 477 H N 1.577 120.522 119.070 -0.209 0.000 2.469 477 H HA 0.517 5.069 4.556 -0.006 0.000 0.342 477 H C -0.486 174.553 175.328 -0.482 0.000 1.115 477 H CA -0.665 55.145 56.048 -0.396 0.000 1.204 477 H CB 1.774 30.992 29.762 -0.907 0.000 1.492 477 H HN 0.488 nan 8.280 nan 0.000 0.499 478 T N 2.845 117.221 114.554 -0.296 0.000 3.089 478 T HA 0.183 4.529 4.350 -0.006 0.000 0.340 478 T C -0.522 173.991 174.700 -0.313 0.000 1.008 478 T CA -0.428 61.536 62.100 -0.226 0.000 1.096 478 T CB 0.935 69.769 68.868 -0.056 0.000 1.024 478 T HN 0.271 nan 8.240 nan 0.000 0.477 479 V N 3.213 122.899 119.914 -0.380 0.000 2.769 479 V HA 0.964 5.081 4.120 -0.006 0.000 0.312 479 V C -0.745 175.316 176.094 -0.055 0.000 1.058 479 V CA -0.317 61.772 62.300 -0.353 0.000 0.952 479 V CB 2.054 33.575 31.823 -0.503 0.000 1.019 479 V HN 1.000 nan 8.190 nan 0.000 0.445 480 S N 4.840 120.566 115.700 0.043 0.000 2.537 480 S HA 0.691 5.157 4.470 -0.006 0.000 0.270 480 S C -1.534 173.191 174.600 0.208 0.000 1.142 480 S CA -0.639 57.632 58.200 0.118 0.000 0.870 480 S CB 1.694 64.943 63.200 0.082 0.000 1.112 480 S HN 1.276 nan 8.310 nan 0.000 0.466 481 Y N 0.953 121.306 120.300 0.088 0.000 2.470 481 Y HA 0.675 5.221 4.550 -0.006 0.000 0.341 481 Y C -1.991 173.973 175.900 0.107 0.000 1.021 481 Y CA -0.681 57.481 58.100 0.102 0.000 1.025 481 Y CB 2.013 40.535 38.460 0.103 0.000 1.266 481 Y HN 0.848 nan 8.280 nan 0.000 0.448 482 D N 4.686 124.652 120.400 -0.722 0.000 2.787 482 D HA 0.163 4.799 4.640 -0.006 0.000 0.246 482 D C -1.954 173.953 176.300 -0.655 0.000 1.150 482 D CA -0.291 53.375 54.000 -0.557 0.000 0.864 482 D CB 2.302 42.981 40.800 -0.202 0.000 1.481 482 D HN 0.658 nan 8.370 nan 0.000 0.509 483 Y N 1.906 121.881 120.300 -0.542 0.000 2.328 483 Y HA 0.436 4.983 4.550 -0.006 0.000 0.336 483 Y C -1.309 174.492 175.900 -0.165 0.000 0.960 483 Y CA -0.592 57.335 58.100 -0.289 0.000 1.134 483 Y CB 1.114 39.488 38.460 -0.145 0.000 1.166 483 Y HN 0.067 nan 8.280 nan 0.000 0.464 484 V N 5.833 125.510 119.914 -0.395 0.000 2.304 484 V HA 0.165 4.281 4.120 -0.006 0.000 0.278 484 V C -0.738 175.099 176.094 -0.428 0.000 1.018 484 V CA -0.741 61.383 62.300 -0.293 0.000 0.814 484 V CB 1.088 32.810 31.823 -0.168 0.000 1.021 484 V HN 0.775 nan 8.190 nan 0.000 0.440 485 D N 4.486 124.663 120.400 -0.371 0.000 2.563 485 D HA 0.434 5.071 4.640 -0.006 0.000 0.222 485 D C 0.438 176.681 176.300 -0.094 0.000 1.145 485 D CA -0.063 53.788 54.000 -0.248 0.000 1.001 485 D CB 0.756 41.472 40.800 -0.140 0.000 1.049 485 D HN 0.687 nan 8.370 nan 0.000 0.515 486 A N 4.077 126.836 122.820 -0.102 0.000 2.279 486 A HA 0.625 4.942 4.320 -0.006 0.000 0.306 486 A C 0.180 177.731 177.584 -0.054 0.000 1.300 486 A CA -0.505 51.504 52.037 -0.047 0.000 0.925 486 A CB 0.342 19.308 19.000 -0.056 0.000 1.152 486 A HN 0.501 nan 8.150 nan 0.000 0.544 487 R N 1.901 122.391 120.500 -0.016 0.000 2.795 487 R HA 0.307 4.643 4.340 -0.006 0.000 0.275 487 R C -0.611 175.697 176.300 0.014 0.000 0.981 487 R CA -1.107 54.986 56.100 -0.013 0.000 0.917 487 R CB 1.281 31.577 30.300 -0.008 0.000 1.202 487 R HN 0.735 nan 8.270 nan 0.000 0.469 488 N N 1.431 120.139 118.700 0.014 0.000 2.416 488 N HA -0.021 4.716 4.740 -0.006 0.000 0.271 488 N C 0.417 175.946 175.510 0.032 0.000 1.245 488 N CA 0.174 53.241 53.050 0.028 0.000 0.940 488 N CB 1.366 39.869 38.487 0.025 0.000 1.175 488 N HN 0.753 nan 8.380 nan 0.000 0.483 489 A N 5.010 127.856 122.820 0.042 0.000 2.172 489 A HA -0.067 4.250 4.320 -0.006 0.000 0.216 489 A C 1.842 179.448 177.584 0.037 0.000 1.154 489 A CA 0.664 52.726 52.037 0.043 0.000 0.701 489 A CB -0.159 18.875 19.000 0.056 0.000 0.789 489 A HN 0.734 nan 8.150 nan 0.000 0.465 490 I N -1.736 118.855 120.570 0.035 0.000 2.731 490 I HA -0.027 4.140 4.170 -0.006 0.000 0.260 490 I C 2.207 178.339 176.117 0.024 0.000 1.138 490 I CA 1.715 63.032 61.300 0.029 0.000 1.461 490 I CB -1.272 36.745 38.000 0.029 0.000 1.128 490 I HN 0.327 nan 8.210 nan 0.000 0.438 491 T N -0.827 113.741 114.554 0.024 0.000 3.040 491 T HA 0.004 4.350 4.350 -0.006 0.000 0.250 491 T C 0.649 175.360 174.700 0.018 0.000 1.058 491 T CA 0.259 62.371 62.100 0.020 0.000 0.988 491 T CB -0.148 68.733 68.868 0.021 0.000 0.993 491 T HN 0.269 nan 8.240 nan 0.000 0.519 492 D N 1.768 122.180 120.400 0.019 0.000 2.945 492 D HA -0.135 4.501 4.640 -0.006 0.000 0.225 492 D C -0.002 176.305 176.300 0.011 0.000 1.158 492 D CA 1.395 55.405 54.000 0.016 0.000 0.805 492 D CB -1.434 39.375 40.800 0.016 0.000 1.098 492 D HN 0.647 nan 8.370 nan 0.000 0.426 493 T N -3.018 111.542 114.554 0.010 0.000 2.918 493 T HA 0.746 5.092 4.350 -0.006 0.000 0.286 493 T C -2.682 172.011 174.700 -0.013 0.000 1.026 493 T CA -1.844 60.259 62.100 0.005 0.000 1.031 493 T CB 2.488 71.366 68.868 0.017 0.000 1.046 493 T HN -0.200 nan 8.240 nan 0.000 0.479 494 P HA 0.156 nan 4.420 nan 0.000 0.267 494 P C -0.451 176.808 177.300 -0.068 0.000 1.201 494 P CA -0.197 62.850 63.100 -0.089 0.000 0.775 494 P CB 0.343 31.942 31.700 -0.167 0.000 0.854 495 L N 1.721 122.888 121.223 -0.092 0.000 2.375 495 L HA 0.373 4.709 4.340 -0.006 0.000 0.268 495 L C 0.398 177.204 176.870 -0.107 0.000 1.058 495 L CA -1.003 53.795 54.840 -0.070 0.000 0.803 495 L CB 0.396 42.414 42.059 -0.069 0.000 1.212 495 L HN 0.187 nan 8.230 nan 0.000 0.451 496 L N 1.106 122.286 121.223 -0.072 0.000 2.454 496 L HA 0.417 4.754 4.340 -0.006 0.000 0.256 496 L C 0.944 177.705 176.870 -0.182 0.000 1.136 496 L CA 0.239 55.035 54.840 -0.073 0.000 0.804 496 L CB 0.584 42.642 42.059 -0.002 0.000 1.181 496 L HN 0.496 nan 8.230 nan 0.000 0.469 497 R N -1.137 119.258 120.500 -0.175 0.000 3.892 497 R HA -0.170 4.167 4.340 -0.006 0.000 0.441 497 R C -0.467 175.515 176.300 -0.530 0.000 1.052 497 R CA 0.561 56.495 56.100 -0.276 0.000 1.190 497 R CB -1.100 29.089 30.300 -0.186 0.000 1.808 497 R HN 0.451 nan 8.270 nan 0.000 0.538 498 R N 0.267 120.505 120.500 -0.437 0.000 2.476 498 R HA 0.572 4.908 4.340 -0.006 0.000 0.305 498 R C -0.574 175.562 176.300 -0.275 0.000 0.965 498 R CA 0.118 55.965 56.100 -0.421 0.000 0.867 498 R CB 1.809 31.860 30.300 -0.415 0.000 1.176 498 R HN 0.261 nan 8.270 nan 0.000 0.447 499 A N 2.554 125.243 122.820 -0.219 0.000 2.450 499 A HA 0.119 4.436 4.320 -0.006 0.000 0.255 499 A C 0.889 178.350 177.584 -0.206 0.000 1.096 499 A CA -0.128 51.794 52.037 -0.193 0.000 0.778 499 A CB 0.379 19.276 19.000 -0.171 0.000 1.031 499 A HN 0.867 nan 8.150 nan 0.000 0.494 500 K N 0.667 120.936 120.400 -0.218 0.000 2.211 500 K HA -0.067 4.249 4.320 -0.006 0.000 0.203 500 K C -0.014 176.462 176.600 -0.206 0.000 1.050 500 K CA 1.205 57.332 56.287 -0.266 0.000 0.945 500 K CB 0.004 32.343 32.500 -0.268 0.000 0.732 500 K HN 0.835 nan 8.250 nan 0.000 0.451 501 Q N 0.470 120.214 119.800 -0.093 0.000 2.263 501 Q HA 0.248 4.585 4.340 -0.006 0.000 0.266 501 Q C -1.435 174.575 176.000 0.017 0.000 1.002 501 Q CA -0.396 55.421 55.803 0.022 0.000 0.790 501 Q CB 2.427 31.315 28.738 0.250 0.000 1.272 501 Q HN 0.077 nan 8.270 nan 0.000 0.435 502 Q N 0.995 120.789 119.800 -0.010 0.000 2.387 502 Q HA 0.715 5.052 4.340 -0.006 0.000 0.273 502 Q C -1.075 175.045 176.000 0.201 0.000 1.089 502 Q CA -0.835 54.991 55.803 0.039 0.000 0.824 502 Q CB 3.030 31.731 28.738 -0.062 0.000 1.367 502 Q HN 0.332 nan 8.270 nan 0.000 0.443 503 V N 2.086 122.145 119.914 0.242 0.000 2.531 503 V HA 0.471 4.588 4.120 -0.006 0.000 0.301 503 V C -0.933 175.236 176.094 0.125 0.000 1.034 503 V CA -0.763 61.716 62.300 0.297 0.000 0.865 503 V CB 1.770 33.846 31.823 0.421 0.000 0.995 503 V HN 0.643 nan 8.190 nan 0.000 0.424 504 K N 4.289 124.780 120.400 0.152 0.000 2.443 504 K HA 0.680 4.996 4.320 -0.006 0.000 0.252 504 K C -1.887 174.832 176.600 0.199 0.000 0.933 504 K CA -0.890 55.444 56.287 0.078 0.000 0.792 504 K CB 2.809 35.303 32.500 -0.010 0.000 1.185 504 K HN 0.574 nan 8.250 nan 0.000 0.425 505 Y N 1.670 122.037 120.300 0.112 0.000 2.401 505 Y HA 0.230 4.776 4.550 -0.006 0.000 0.330 505 Y C -1.315 174.639 175.900 0.089 0.000 1.071 505 Y CA -0.689 57.490 58.100 0.132 0.000 1.049 505 Y CB 2.322 40.894 38.460 0.186 0.000 1.239 505 Y HN 0.617 nan 8.280 nan 0.000 0.437 506 Q N 4.294 124.276 119.800 0.302 0.000 2.365 506 Q HA 0.715 5.052 4.340 -0.006 0.000 0.269 506 Q C -2.416 173.783 176.000 0.333 0.000 1.061 506 Q CA -0.775 55.190 55.803 0.271 0.000 0.816 506 Q CB 2.056 30.887 28.738 0.154 0.000 1.325 506 Q HN 0.723 nan 8.270 nan 0.000 0.446 507 L N 3.533 124.953 121.223 0.329 0.000 2.404 507 L HA 0.610 4.947 4.340 -0.006 0.000 0.272 507 L C -1.789 175.290 176.870 0.347 0.000 0.980 507 L CA -0.067 54.940 54.840 0.278 0.000 0.836 507 L CB 1.822 44.074 42.059 0.320 0.000 1.238 507 L HN 0.729 nan 8.230 nan 0.000 0.408 508 D N 4.507 125.070 120.400 0.271 0.000 2.481 508 D HA 0.658 5.295 4.640 -0.006 0.000 0.244 508 D C -1.560 174.984 176.300 0.406 0.000 1.057 508 D CA 0.195 54.336 54.000 0.234 0.000 0.848 508 D CB 2.196 43.075 40.800 0.132 0.000 1.388 508 D HN 0.548 nan 8.370 nan 0.000 0.475 509 W N 0.467 121.849 121.300 0.137 0.000 3.499 509 W HA 0.385 5.042 4.660 -0.006 0.000 0.288 509 W C -1.867 174.779 176.519 0.211 0.000 1.258 509 W CA -0.745 56.675 57.345 0.126 0.000 1.203 509 W CB 0.377 29.886 29.460 0.081 0.000 1.325 509 W HN 0.023 nan 8.180 nan 0.000 0.564 510 Q N 1.948 121.911 119.800 0.270 0.000 2.240 510 Q HA 0.748 5.085 4.340 -0.006 0.000 0.260 510 Q C -0.272 175.911 176.000 0.304 0.000 1.018 510 Q CA -0.572 55.341 55.803 0.182 0.000 0.898 510 Q CB 2.259 31.055 28.738 0.097 0.000 1.301 510 Q HN 0.667 nan 8.270 nan 0.000 0.469 511 L N -0.868 120.505 121.223 0.250 0.000 3.189 511 L HA 0.273 4.610 4.340 -0.006 0.000 0.167 511 L C 0.299 177.178 176.870 0.014 0.000 1.284 511 L CA 0.609 55.501 54.840 0.087 0.000 0.916 511 L CB -0.531 41.553 42.059 0.041 0.000 1.792 511 L HN 0.665 nan 8.230 nan 0.000 0.559 512 Y N 0.224 120.789 120.300 0.441 0.000 2.197 512 Y HA 0.204 4.750 4.550 -0.006 0.000 0.281 512 Y C 1.561 177.624 175.900 0.270 0.000 1.099 512 Y CA 1.504 59.830 58.100 0.377 0.000 1.092 512 Y CB 0.045 38.788 38.460 0.470 0.000 1.028 512 Y HN 0.334 nan 8.280 nan 0.000 0.489 513 D N -2.401 118.266 120.400 0.445 0.000 2.497 513 D HA 0.114 4.751 4.640 -0.006 0.000 0.256 513 D C -1.186 174.906 176.300 -0.347 0.000 1.273 513 D CA -0.113 53.816 54.000 -0.119 0.000 0.812 513 D CB 0.082 40.652 40.800 -0.383 0.000 1.190 513 D HN -0.070 nan 8.370 nan 0.000 0.524 514 F N 1.605 121.652 119.950 0.162 0.000 2.438 514 F HA 0.249 4.773 4.527 -0.006 0.000 0.356 514 F C 0.932 176.629 175.800 -0.172 0.000 1.099 514 F CA -0.581 57.445 58.000 0.044 0.000 1.185 514 F CB 0.715 39.783 39.000 0.113 0.000 1.115 514 F HN -0.255 nan 8.300 nan 0.000 0.526 515 D N 3.961 124.248 120.400 -0.188 0.000 2.280 515 D HA 0.235 4.871 4.640 -0.006 0.000 0.243 515 D C -1.311 174.716 176.300 -0.455 0.000 1.129 515 D CA -0.213 53.641 54.000 -0.243 0.000 0.848 515 D CB 0.477 41.166 40.800 -0.185 0.000 1.107 515 D HN 0.301 nan 8.370 nan 0.000 0.471 516 W N 1.971 122.954 121.300 -0.530 0.000 2.706 516 W HA 0.691 5.348 4.660 -0.006 0.000 0.346 516 W C 0.299 176.430 176.519 -0.647 0.000 1.071 516 W CA -0.845 56.055 57.345 -0.742 0.000 1.206 516 W CB 2.490 30.987 29.460 -1.605 0.000 1.413 516 W HN 0.483 nan 8.180 nan 0.000 0.542 517 G N 2.210 110.983 108.800 -0.046 0.000 2.684 517 G HA2 0.649 4.606 3.960 -0.006 0.000 0.289 517 G HA3 0.649 4.606 3.960 -0.006 0.000 0.289 517 G C -1.954 173.076 174.900 0.216 0.000 1.416 517 G CA -0.680 44.471 45.100 0.085 0.000 1.235 517 G HN 0.408 nan 8.290 nan 0.000 0.576 518 I N 1.793 122.542 120.570 0.299 0.000 2.404 518 I HA 0.586 4.752 4.170 -0.006 0.000 0.293 518 I C 0.232 176.527 176.117 0.296 0.000 0.992 518 I CA -0.717 60.794 61.300 0.353 0.000 1.149 518 I CB 2.596 40.878 38.000 0.470 0.000 1.315 518 I HN 0.488 nan 8.210 nan 0.000 0.446 519 T N 4.721 119.410 114.554 0.224 0.000 2.861 519 T HA 0.491 4.837 4.350 -0.006 0.000 0.287 519 T C -1.368 173.356 174.700 0.040 0.000 1.003 519 T CA -0.481 61.685 62.100 0.110 0.000 0.977 519 T CB 1.304 70.147 68.868 -0.042 0.000 0.996 519 T HN 0.401 nan 8.240 nan 0.000 0.448 520 Y N 2.997 123.158 120.300 -0.231 0.000 2.364 520 Y HA 0.669 5.216 4.550 -0.006 0.000 0.340 520 Y C -0.537 175.153 175.900 -0.350 0.000 0.975 520 Y CA -0.821 56.925 58.100 -0.591 0.000 1.089 520 Y CB 1.995 39.973 38.460 -0.802 0.000 1.192 520 Y HN 0.892 nan 8.280 nan 0.000 0.454 521 Q N 4.614 123.696 119.800 -1.197 0.000 2.375 521 Q HA 0.354 4.691 4.340 -0.006 0.000 0.271 521 Q C -2.262 173.100 176.000 -1.064 0.000 1.074 521 Q CA -1.034 54.206 55.803 -0.939 0.000 0.808 521 Q CB 1.917 30.367 28.738 -0.480 0.000 1.327 521 Q HN 0.735 nan 8.270 nan 0.000 0.441 522 Y N 4.303 124.129 120.300 -0.790 0.000 2.334 522 Y HA 0.464 5.010 4.550 -0.006 0.000 0.336 522 Y C -1.827 173.930 175.900 -0.237 0.000 0.960 522 Y CA -0.915 56.931 58.100 -0.424 0.000 1.164 522 Y CB 0.719 39.093 38.460 -0.144 0.000 1.155 522 Y HN 0.582 nan 8.280 nan 0.000 0.478 523 L N 7.527 128.306 121.223 -0.740 0.000 2.259 523 L HA 0.465 4.801 4.340 -0.006 0.000 0.288 523 L C 1.130 177.504 176.870 -0.826 0.000 1.051 523 L CA -0.639 53.827 54.840 -0.623 0.000 0.824 523 L CB 0.615 42.451 42.059 -0.372 0.000 1.206 523 L HN 0.930 nan 8.230 nan 0.000 0.429 524 G N 1.861 110.231 108.800 -0.716 0.000 2.661 524 G HA2 0.012 3.969 3.960 -0.006 0.000 0.272 524 G HA3 0.012 3.969 3.960 -0.006 0.000 0.272 524 G C 0.063 174.829 174.900 -0.223 0.000 1.296 524 G CA -0.267 44.560 45.100 -0.455 0.000 0.998 524 G HN 0.439 nan 8.290 nan 0.000 0.553 525 T N -0.308 114.196 114.554 -0.083 0.000 2.889 525 T HA 0.499 4.846 4.350 -0.006 0.000 0.291 525 T C 0.304 174.991 174.700 -0.023 0.000 0.995 525 T CA -0.495 61.605 62.100 0.001 0.000 1.092 525 T CB 0.187 69.105 68.868 0.084 0.000 0.954 525 T HN 0.728 nan 8.240 nan 0.000 0.506 526 R N 2.945 123.482 120.500 0.062 0.000 2.795 526 R HA 0.472 4.809 4.340 -0.006 0.000 0.275 526 R C -1.628 174.912 176.300 0.400 0.000 0.981 526 R CA -0.923 55.211 56.100 0.057 0.000 0.917 526 R CB 0.876 31.170 30.300 -0.009 0.000 1.202 526 R HN 0.403 nan 8.270 nan 0.000 0.469 527 Y N 0.215 120.469 120.300 -0.076 0.000 2.361 527 Y HA 0.478 5.024 4.550 -0.006 0.000 0.332 527 Y C 0.175 176.026 175.900 -0.083 0.000 1.101 527 Y CA -0.966 57.087 58.100 -0.079 0.000 1.137 527 Y CB 1.256 39.668 38.460 -0.080 0.000 1.207 527 Y HN 0.755 nan 8.280 nan 0.000 0.463 528 D N 0.539 120.965 120.400 0.043 0.000 2.958 528 D HA 0.455 5.092 4.640 -0.006 0.000 0.306 528 D C -1.353 174.856 176.300 -0.153 0.000 1.226 528 D CA -0.590 53.398 54.000 -0.020 0.000 1.032 528 D CB 1.814 42.632 40.800 0.030 0.000 1.400 528 D HN 0.419 nan 8.370 nan 0.000 0.587 529 K N 0.141 120.409 120.400 -0.220 0.000 2.435 529 K HA 0.329 4.646 4.320 -0.006 0.000 0.251 529 K C -1.515 174.738 176.600 -0.579 0.000 0.954 529 K CA -0.769 55.244 56.287 -0.456 0.000 0.820 529 K CB 1.966 34.103 32.500 -0.605 0.000 1.292 529 K HN 0.230 nan 8.250 nan 0.000 0.436 530 D N 1.836 121.917 120.400 -0.531 0.000 2.443 530 D HA 0.137 4.773 4.640 -0.006 0.000 0.221 530 D C -0.335 175.831 176.300 -0.222 0.000 1.097 530 D CA -0.147 53.691 54.000 -0.270 0.000 0.865 530 D CB 0.428 41.086 40.800 -0.237 0.000 1.034 530 D HN 0.401 nan 8.370 nan 0.000 0.511 531 Y N 1.330 121.616 120.300 -0.024 0.000 2.510 531 Y HA -0.040 4.506 4.550 -0.006 0.000 0.273 531 Y C 2.570 178.384 175.900 -0.144 0.000 1.119 531 Y CA 0.492 58.433 58.100 -0.265 0.000 1.286 531 Y CB -0.243 38.004 38.460 -0.355 0.000 1.061 531 Y HN 0.439 nan 8.280 nan 0.000 0.542 532 S N -0.122 115.551 115.700 -0.046 0.000 2.409 532 S HA -0.210 4.257 4.470 -0.006 0.000 0.237 532 S C 0.994 175.552 174.600 -0.069 0.000 1.060 532 S CA 1.236 59.268 58.200 -0.281 0.000 1.052 532 S CB -0.643 61.964 63.200 -0.987 0.000 0.871 532 S HN 0.347 nan 8.310 nan 0.000 0.465 533 S N -1.078 114.684 115.700 0.104 0.000 2.533 533 S HA 0.556 5.023 4.470 -0.006 0.000 0.271 533 S C -1.176 173.610 174.600 0.309 0.000 1.143 533 S CA -1.021 57.294 58.200 0.191 0.000 0.891 533 S CB 0.900 64.121 63.200 0.036 0.000 1.105 533 S HN 0.351 nan 8.310 nan 0.000 0.468 534 Y N 3.460 123.789 120.300 0.048 0.000 2.307 534 Y HA 0.615 5.162 4.550 -0.006 0.000 0.324 534 Y C -2.079 173.698 175.900 -0.204 0.000 1.238 534 Y CA -1.073 56.813 58.100 -0.355 0.000 1.280 534 Y CB 0.733 38.961 38.460 -0.388 0.000 1.248 534 Y HN 0.658 nan 8.280 nan 0.000 0.508 535 P HA 0.156 nan 4.420 nan 0.000 0.289 535 P C -1.817 174.941 177.300 -0.904 0.000 1.299 535 P CA -0.162 61.793 63.100 -1.910 0.000 0.766 535 P CB 0.473 31.277 31.700 -1.493 0.000 1.226 536 Y N -0.488 119.493 120.300 -0.532 0.000 2.385 536 Y HA 0.269 4.815 4.550 -0.006 0.000 0.341 536 Y C 0.718 176.426 175.900 -0.320 0.000 0.965 536 Y CA -0.825 57.079 58.100 -0.327 0.000 1.180 536 Y CB 0.680 39.013 38.460 -0.211 0.000 1.139 536 Y HN 0.209 nan 8.280 nan 0.000 0.502 537 Q N 1.361 121.070 119.800 -0.152 0.000 2.230 537 Q HA 0.378 4.715 4.340 -0.006 0.000 0.248 537 Q C -0.307 175.554 176.000 -0.232 0.000 0.915 537 Q CA -1.082 54.612 55.803 -0.181 0.000 0.900 537 Q CB 0.951 29.592 28.738 -0.162 0.000 1.229 537 Q HN 0.582 nan 8.270 nan 0.000 0.439 538 T N -0.992 113.440 114.554 -0.203 0.000 2.884 538 T HA 0.379 4.726 4.350 -0.006 0.000 0.298 538 T C -0.172 174.348 174.700 -0.299 0.000 0.998 538 T CA -0.872 61.092 62.100 -0.226 0.000 1.124 538 T CB 1.132 69.903 68.868 -0.161 0.000 0.931 538 T HN 0.451 nan 8.240 nan 0.000 0.531 539 V N 2.016 121.715 119.914 -0.358 0.000 2.680 539 V HA 0.631 4.747 4.120 -0.006 0.000 0.309 539 V C -0.584 175.292 176.094 -0.365 0.000 1.052 539 V CA -1.226 60.834 62.300 -0.401 0.000 0.908 539 V CB 1.914 33.356 31.823 -0.635 0.000 1.001 539 V HN 1.022 nan 8.190 nan 0.000 0.431 540 K N 6.816 126.985 120.400 -0.384 0.000 2.264 540 K HA 0.550 4.866 4.320 -0.006 0.000 0.277 540 K C -0.426 176.146 176.600 -0.046 0.000 1.067 540 K CA -0.412 55.661 56.287 -0.356 0.000 0.900 540 K CB 0.801 33.004 32.500 -0.494 0.000 1.124 540 K HN 0.792 nan 8.250 nan 0.000 0.469 541 M N 3.760 123.409 119.600 0.082 0.000 2.144 541 M HA 0.158 4.635 4.480 -0.006 0.000 0.356 541 M C 1.392 177.757 176.300 0.108 0.000 1.217 541 M CA -0.400 54.966 55.300 0.110 0.000 1.087 541 M CB 1.439 34.121 32.600 0.137 0.000 1.609 541 M HN 0.859 nan 8.290 nan 0.000 0.467 542 G N 2.815 111.670 108.800 0.090 0.000 2.514 542 G HA2 0.206 4.163 3.960 -0.006 0.000 0.217 542 G HA3 0.206 4.163 3.960 -0.006 0.000 0.217 542 G C 0.680 175.621 174.900 0.068 0.000 1.198 542 G CA 0.723 45.875 45.100 0.087 0.000 0.780 542 G HN 1.111 nan 8.290 nan 0.000 0.565 543 G N -2.119 106.705 108.800 0.040 0.000 2.617 543 G HA2 0.405 4.361 3.960 -0.006 0.000 0.686 543 G HA3 0.405 4.361 3.960 -0.006 0.000 0.686 543 G C -0.602 174.278 174.900 -0.035 0.000 1.214 543 G CA -0.033 45.031 45.100 -0.060 0.000 0.796 543 G HN 1.666 nan 8.290 nan 0.000 0.654 544 V N -2.403 117.413 119.914 -0.164 0.000 3.165 544 V HA 0.992 5.109 4.120 -0.006 0.000 0.309 544 V C 0.247 176.344 176.094 0.005 0.000 1.267 544 V CA -0.366 61.910 62.300 -0.039 0.000 1.067 544 V CB 1.554 33.303 31.823 -0.123 0.000 1.082 544 V HN 1.617 nan 8.190 nan 0.000 0.451 545 S N 1.036 116.790 115.700 0.088 0.000 2.472 545 S HA 0.853 5.320 4.470 -0.006 0.000 0.303 545 S C -0.649 173.901 174.600 -0.083 0.000 1.099 545 S CA -0.514 57.708 58.200 0.036 0.000 1.077 545 S CB 0.940 64.313 63.200 0.290 0.000 1.031 545 S HN 0.632 nan 8.310 nan 0.000 0.487 546 L N 1.985 123.028 121.223 -0.300 0.000 2.341 546 L HA 0.689 5.025 4.340 -0.006 0.000 0.267 546 L C -1.493 175.248 176.870 -0.215 0.000 1.009 546 L CA -0.711 54.030 54.840 -0.166 0.000 0.819 546 L CB 1.733 43.630 42.059 -0.271 0.000 1.323 546 L HN 0.643 nan 8.230 nan 0.000 0.425 547 W N 0.547 121.935 121.300 0.147 0.000 2.957 547 W HA 0.461 5.117 4.660 -0.006 0.000 0.336 547 W C -1.079 175.521 176.519 0.136 0.000 1.087 547 W CA -0.404 57.079 57.345 0.231 0.000 1.235 547 W CB 1.856 31.580 29.460 0.440 0.000 1.399 547 W HN 0.278 nan 8.180 nan 0.000 0.480 548 D N 2.841 123.418 120.400 0.296 0.000 2.433 548 D HA 0.583 5.219 4.640 -0.006 0.000 0.236 548 D C -1.534 174.906 176.300 0.234 0.000 1.026 548 D CA -0.813 53.301 54.000 0.190 0.000 0.884 548 D CB 3.108 43.958 40.800 0.084 0.000 1.384 548 D HN 0.245 nan 8.370 nan 0.000 0.477 549 L N 0.774 122.114 121.223 0.196 0.000 2.386 549 L HA 0.744 5.080 4.340 -0.006 0.000 0.271 549 L C -1.504 175.485 176.870 0.199 0.000 0.993 549 L CA -0.364 54.619 54.840 0.238 0.000 0.819 549 L CB 1.740 43.949 42.059 0.251 0.000 1.294 549 L HN 0.608 nan 8.230 nan 0.000 0.414 550 A N 3.860 126.803 122.820 0.205 0.000 2.498 550 A HA 0.918 5.234 4.320 -0.006 0.000 0.298 550 A C -1.520 176.052 177.584 -0.021 0.000 1.075 550 A CA -0.132 51.970 52.037 0.109 0.000 0.714 550 A CB 2.001 21.062 19.000 0.103 0.000 1.299 550 A HN 1.392 nan 8.150 nan 0.000 0.407 551 V N -2.323 117.506 119.914 -0.140 0.000 2.969 551 V HA 0.966 5.082 4.120 -0.006 0.000 0.304 551 V C -0.315 175.658 176.094 -0.201 0.000 1.192 551 V CA -0.201 61.869 62.300 -0.383 0.000 0.962 551 V CB 0.890 32.261 31.823 -0.753 0.000 1.045 551 V HN 2.274 nan 8.190 nan 0.000 0.428 552 A N 3.033 125.728 122.820 -0.208 0.000 2.479 552 A HA 0.986 5.302 4.320 -0.006 0.000 0.296 552 A C -1.672 175.855 177.584 -0.095 0.000 1.121 552 A CA -0.897 51.077 52.037 -0.105 0.000 0.743 552 A CB 2.155 21.099 19.000 -0.094 0.000 1.323 552 A HN 1.886 nan 8.150 nan 0.000 0.415 553 Y N 0.800 120.959 120.300 -0.235 0.000 2.348 553 Y HA 0.497 5.043 4.550 -0.006 0.000 0.321 553 Y C -2.892 172.867 175.900 -0.234 0.000 1.163 553 Y CA -1.634 56.254 58.100 -0.354 0.000 1.070 553 Y CB 2.698 40.829 38.460 -0.548 0.000 1.250 553 Y HN 0.474 nan 8.280 nan 0.000 0.425 554 P HA 0.151 nan 4.420 nan 0.000 0.280 554 P C 0.491 177.689 177.300 -0.170 0.000 1.386 554 P CA 0.131 63.069 63.100 -0.271 0.000 0.899 554 P CB 1.418 32.919 31.700 -0.333 0.000 1.098 555 V N 2.859 122.809 119.914 0.060 0.000 2.332 555 V HA -0.215 3.901 4.120 -0.006 0.000 0.248 555 V C 1.887 177.999 176.094 0.029 0.000 1.055 555 V CA 3.045 65.422 62.300 0.128 0.000 1.038 555 V CB -0.594 31.293 31.823 0.106 0.000 0.651 555 V HN 0.648 nan 8.190 nan 0.000 0.450 556 T N -5.128 109.410 114.554 -0.027 0.000 2.964 556 T HA 0.150 4.496 4.350 -0.006 0.000 0.161 556 T C 1.293 175.911 174.700 -0.137 0.000 0.859 556 T CA 0.879 62.938 62.100 -0.069 0.000 1.015 556 T CB 0.757 69.592 68.868 -0.055 0.000 2.138 556 T HN 0.388 nan 8.240 nan 0.000 0.367 557 S N -0.913 114.672 115.700 -0.192 0.000 2.560 557 S HA 0.275 4.741 4.470 -0.006 0.000 0.281 557 S C 1.117 175.613 174.600 -0.174 0.000 1.075 557 S CA 0.066 58.131 58.200 -0.226 0.000 1.295 557 S CB -0.385 62.614 63.200 -0.335 0.000 1.156 557 S HN 0.694 nan 8.310 nan 0.000 0.627 558 H N -0.019 118.951 119.070 -0.166 0.000 2.545 558 H HA 0.487 5.039 4.556 -0.006 0.000 0.283 558 H C 0.327 175.473 175.328 -0.303 0.000 0.997 558 H CA -0.097 55.761 56.048 -0.317 0.000 1.269 558 H CB 0.688 30.138 29.762 -0.520 0.000 1.451 558 H HN 0.207 nan 8.280 nan 0.000 0.508 559 L N 2.048 123.264 121.223 -0.011 0.000 2.289 559 L HA 0.287 4.623 4.340 -0.006 0.000 0.285 559 L C -0.754 176.128 176.870 0.020 0.000 1.049 559 L CA 0.013 54.881 54.840 0.047 0.000 0.804 559 L CB 1.353 43.484 42.059 0.120 0.000 1.195 559 L HN 0.039 nan 8.230 nan 0.000 0.428 560 T N 3.889 118.457 114.554 0.025 0.000 2.841 560 T HA 0.455 4.801 4.350 -0.006 0.000 0.285 560 T C -0.611 174.116 174.700 0.045 0.000 0.991 560 T CA -0.284 61.824 62.100 0.012 0.000 0.966 560 T CB 1.755 70.608 68.868 -0.026 0.000 0.962 560 T HN 0.272 nan 8.240 nan 0.000 0.438 561 V N 5.318 125.269 119.914 0.062 0.000 2.483 561 V HA 0.657 4.774 4.120 -0.006 0.000 0.295 561 V C 0.147 176.275 176.094 0.057 0.000 1.035 561 V CA -0.810 61.536 62.300 0.076 0.000 0.896 561 V CB 1.692 33.566 31.823 0.084 0.000 0.986 561 V HN 0.761 nan 8.190 nan 0.000 0.447 562 R N 1.974 122.511 120.500 0.062 0.000 2.905 562 R HA 0.890 5.226 4.340 -0.006 0.000 0.260 562 R C -0.377 175.963 176.300 0.067 0.000 1.086 562 R CA -0.882 55.241 56.100 0.038 0.000 0.978 562 R CB 2.377 32.692 30.300 0.025 0.000 1.215 562 R HN 0.892 nan 8.270 nan 0.000 0.480 563 G N 0.207 109.040 108.800 0.054 0.000 2.684 563 G HA2 0.555 4.512 3.960 -0.006 0.000 0.290 563 G HA3 0.555 4.512 3.960 -0.006 0.000 0.290 563 G C -1.845 173.107 174.900 0.086 0.000 1.425 563 G CA -0.611 44.544 45.100 0.092 0.000 0.822 563 G HN 0.487 nan 8.290 nan 0.000 0.482 564 K N -0.446 120.025 120.400 0.120 0.000 2.546 564 K HA 0.670 4.986 4.320 -0.006 0.000 0.264 564 K C -1.871 174.808 176.600 0.131 0.000 0.937 564 K CA -0.795 55.558 56.287 0.110 0.000 0.833 564 K CB 2.061 34.610 32.500 0.082 0.000 1.378 564 K HN 0.392 nan 8.250 nan 0.000 0.432 565 I N 2.998 123.634 120.570 0.110 0.000 2.418 565 I HA 0.497 4.664 4.170 -0.006 0.000 0.287 565 I C -0.665 175.464 176.117 0.019 0.000 1.008 565 I CA -0.818 60.511 61.300 0.050 0.000 1.104 565 I CB 1.987 40.017 38.000 0.051 0.000 1.264 565 I HN 0.793 nan 8.210 nan 0.000 0.438 566 A N 4.687 127.483 122.820 -0.040 0.000 2.317 566 A HA 0.484 4.801 4.320 -0.006 0.000 0.327 566 A C 0.297 177.864 177.584 -0.029 0.000 1.178 566 A CA -0.564 51.463 52.037 -0.017 0.000 0.817 566 A CB 0.536 19.517 19.000 -0.032 0.000 1.189 566 A HN 0.950 nan 8.150 nan 0.000 0.489 567 N N 0.623 119.348 118.700 0.041 0.000 2.648 567 N HA -0.172 4.564 4.740 -0.006 0.000 0.265 567 N C 0.395 175.941 175.510 0.060 0.000 1.100 567 N CA 0.515 53.618 53.050 0.088 0.000 0.715 567 N CB -0.709 37.817 38.487 0.065 0.000 0.881 567 N HN 0.890 nan 8.380 nan 0.000 0.548 568 L N 1.630 122.902 121.223 0.082 0.000 2.141 568 L HA 0.188 4.524 4.340 -0.006 0.000 0.209 568 L C 0.480 177.141 176.870 -0.349 0.000 1.094 568 L CA 1.404 56.160 54.840 -0.141 0.000 0.763 568 L CB -0.104 41.858 42.059 -0.163 0.000 0.908 568 L HN 0.342 nan 8.230 nan 0.000 0.437 569 F N -0.155 119.836 119.950 0.069 0.000 2.239 569 F HA 0.200 4.724 4.527 -0.006 0.000 0.288 569 F C 0.902 176.725 175.800 0.039 0.000 1.225 569 F CA -0.168 57.857 58.000 0.041 0.000 1.162 569 F CB -0.051 38.983 39.000 0.056 0.000 1.484 569 F HN -0.185 nan 8.300 nan 0.000 0.512 570 D N 0.484 121.006 120.400 0.204 0.000 3.018 570 D HA 0.121 4.758 4.640 -0.006 0.000 0.331 570 D C -0.869 175.504 176.300 0.121 0.000 1.334 570 D CA -0.449 53.615 54.000 0.106 0.000 0.900 570 D CB -0.313 40.524 40.800 0.061 0.000 1.059 570 D HN 0.140 nan 8.370 nan 0.000 0.498 571 K N 0.923 121.422 120.400 0.164 0.000 2.339 571 K HA 0.114 4.431 4.320 -0.006 0.000 0.286 571 K C -0.374 176.355 176.600 0.213 0.000 1.050 571 K CA -0.246 56.140 56.287 0.165 0.000 0.956 571 K CB 0.533 33.114 32.500 0.135 0.000 0.990 571 K HN 0.045 nan 8.250 nan 0.000 0.475 572 D N 4.097 124.597 120.400 0.167 0.000 2.280 572 D HA 0.189 4.826 4.640 -0.006 0.000 0.243 572 D C -0.952 175.492 176.300 0.240 0.000 1.129 572 D CA -0.011 54.074 54.000 0.142 0.000 0.848 572 D CB 0.429 41.261 40.800 0.054 0.000 1.107 572 D HN 0.550 nan 8.370 nan 0.000 0.471 573 Y N 0.015 120.303 120.300 -0.020 0.000 2.725 573 Y HA 0.531 5.077 4.550 -0.006 0.000 0.333 573 Y C -1.548 174.346 175.900 -0.010 0.000 1.242 573 Y CA -1.055 57.037 58.100 -0.012 0.000 1.059 573 Y CB 1.111 39.565 38.460 -0.010 0.000 1.306 573 Y HN 0.116 nan 8.280 nan 0.000 0.454 574 E N -0.108 120.025 120.200 -0.111 0.000 2.317 574 E HA 0.356 4.702 4.350 -0.006 0.000 0.270 574 E C -0.629 175.985 176.600 0.023 0.000 0.885 574 E CA -0.539 55.758 56.400 -0.170 0.000 0.760 574 E CB 2.452 32.121 29.700 -0.051 0.000 1.227 574 E HN 0.790 nan 8.360 nan 0.000 0.434 575 T N -2.486 112.078 114.554 0.016 0.000 3.022 575 T HA 0.203 4.550 4.350 -0.006 0.000 0.250 575 T C 0.379 175.143 174.700 0.108 0.000 1.060 575 T CA -0.067 62.090 62.100 0.095 0.000 1.013 575 T CB 0.209 69.129 68.868 0.086 0.000 0.982 575 T HN 0.140 nan 8.240 nan 0.000 0.508 576 V N 1.759 121.752 119.914 0.132 0.000 2.532 576 V HA 0.326 4.443 4.120 -0.006 0.000 0.294 576 V C -1.114 175.190 176.094 0.349 0.000 1.036 576 V CA -1.706 60.733 62.300 0.231 0.000 0.876 576 V CB 1.205 33.120 31.823 0.153 0.000 1.012 576 V HN 0.420 nan 8.190 nan 0.000 0.432 577 Y N 4.318 124.730 120.300 0.186 0.000 2.804 577 Y HA 0.343 4.889 4.550 -0.006 0.000 0.338 577 Y C 1.345 177.314 175.900 0.114 0.000 1.252 577 Y CA 2.011 60.181 58.100 0.118 0.000 1.576 577 Y CB 0.338 38.844 38.460 0.076 0.000 1.223 577 Y HN 1.046 nan 8.280 nan 0.000 0.536 578 G N 3.823 112.377 108.800 -0.409 0.000 2.213 578 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.226 578 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.226 578 G C -0.531 174.166 174.900 -0.339 0.000 0.992 578 G CA -0.051 44.819 45.100 -0.382 0.000 0.632 578 G HN 0.615 nan 8.290 nan 0.000 0.511 579 Y N 1.779 122.048 120.300 -0.051 0.000 2.369 579 Y HA 0.579 5.126 4.550 -0.006 0.000 0.337 579 Y C 0.753 176.625 175.900 -0.046 0.000 0.961 579 Y CA -0.609 57.482 58.100 -0.014 0.000 1.186 579 Y CB 1.266 39.731 38.460 0.009 0.000 1.139 579 Y HN 0.226 nan 8.280 nan 0.000 0.494 580 Q N 2.736 122.588 119.800 0.087 0.000 2.300 580 Q HA 0.099 4.435 4.340 -0.006 0.000 0.280 580 Q C 0.120 176.192 176.000 0.119 0.000 1.033 580 Q CA -0.092 55.742 55.803 0.051 0.000 0.903 580 Q CB 0.800 29.566 28.738 0.045 0.000 1.195 580 Q HN 0.807 nan 8.270 nan 0.000 0.386 581 T N 0.227 114.692 114.554 -0.149 0.000 2.847 581 T HA 0.491 4.837 4.350 -0.006 0.000 0.279 581 T C 1.158 175.587 174.700 -0.453 0.000 0.984 581 T CA -0.291 61.663 62.100 -0.243 0.000 0.988 581 T CB 1.256 69.786 68.868 -0.563 0.000 1.040 581 T HN 0.663 nan 8.240 nan 0.000 0.528 582 A N 1.520 124.110 122.820 -0.384 0.000 1.852 582 A HA 0.398 4.714 4.320 -0.006 0.000 0.217 582 A C 1.659 179.006 177.584 -0.396 0.000 1.215 582 A CA 1.794 53.527 52.037 -0.506 0.000 0.641 582 A CB -1.722 17.179 19.000 -0.165 0.000 0.838 582 A HN 2.429 nan 8.150 nan 0.000 0.450 583 G N -1.941 106.751 108.800 -0.179 0.000 2.549 583 G HA2 -0.004 3.952 3.960 -0.006 0.000 0.404 583 G HA3 -0.004 3.952 3.960 -0.006 0.000 0.404 583 G C -0.091 174.745 174.900 -0.107 0.000 1.292 583 G CA 0.006 45.036 45.100 -0.115 0.000 0.935 583 G HN 1.103 nan 8.290 nan 0.000 0.512 584 R N 1.059 121.484 120.500 -0.126 0.000 2.248 584 R HA 0.471 4.808 4.340 -0.006 0.000 0.328 584 R C -0.326 175.779 176.300 -0.325 0.000 1.067 584 R CA 0.107 56.084 56.100 -0.205 0.000 0.924 584 R CB 0.199 30.358 30.300 -0.236 0.000 1.013 584 R HN 0.568 nan 8.270 nan 0.000 0.454 585 E N 3.419 123.450 120.200 -0.282 0.000 2.221 585 E HA 0.264 4.611 4.350 -0.006 0.000 0.268 585 E C -1.349 175.086 176.600 -0.276 0.000 0.933 585 E CA -0.681 55.568 56.400 -0.252 0.000 0.809 585 E CB 1.724 31.371 29.700 -0.089 0.000 1.190 585 E HN 0.490 nan 8.360 nan 0.000 0.406 586 Y N 0.312 120.638 120.300 0.044 0.000 2.420 586 Y HA 0.537 5.083 4.550 -0.006 0.000 0.334 586 Y C 0.069 176.016 175.900 0.079 0.000 1.094 586 Y CA -0.615 57.520 58.100 0.060 0.000 1.126 586 Y CB 2.291 40.791 38.460 0.068 0.000 1.217 586 Y HN 0.337 nan 8.280 nan 0.000 0.462 587 T N 4.602 119.311 114.554 0.258 0.000 2.993 587 T HA 0.391 4.737 4.350 -0.006 0.000 0.312 587 T C -1.914 172.917 174.700 0.219 0.000 1.115 587 T CA -0.672 61.562 62.100 0.223 0.000 1.027 587 T CB 1.567 70.510 68.868 0.126 0.000 1.116 587 T HN 0.393 nan 8.240 nan 0.000 0.464 588 L N 2.862 124.245 121.223 0.266 0.000 2.410 588 L HA 0.902 5.239 4.340 -0.006 0.000 0.270 588 L C -0.910 176.133 176.870 0.288 0.000 0.983 588 L CA -0.224 54.766 54.840 0.249 0.000 0.822 588 L CB 1.637 43.846 42.059 0.251 0.000 1.285 588 L HN 0.838 nan 8.230 nan 0.000 0.409 589 S N 3.150 118.975 115.700 0.208 0.000 2.638 589 S HA 0.992 5.459 4.470 -0.006 0.000 0.274 589 S C -0.803 173.876 174.600 0.131 0.000 1.157 589 S CA 0.181 58.470 58.200 0.148 0.000 0.826 589 S CB 2.049 65.308 63.200 0.098 0.000 1.139 589 S HN 1.191 nan 8.310 nan 0.000 0.474 590 G N 0.538 109.392 108.800 0.090 0.000 2.692 590 G HA2 0.685 4.641 3.960 -0.006 0.000 0.291 590 G HA3 0.685 4.641 3.960 -0.006 0.000 0.291 590 G C -1.642 173.298 174.900 0.067 0.000 1.423 590 G CA -0.572 44.584 45.100 0.093 0.000 0.843 590 G HN 1.125 nan 8.290 nan 0.000 0.486 591 S N -1.111 114.638 115.700 0.081 0.000 2.537 591 S HA 0.597 5.063 4.470 -0.006 0.000 0.270 591 S C -1.956 172.722 174.600 0.131 0.000 1.142 591 S CA -0.634 57.619 58.200 0.089 0.000 0.870 591 S CB 1.937 65.165 63.200 0.047 0.000 1.112 591 S HN 0.958 nan 8.310 nan 0.000 0.466 592 Y N 1.481 121.793 120.300 0.020 0.000 2.333 592 Y HA 0.494 5.040 4.550 -0.006 0.000 0.324 592 Y C -0.884 175.052 175.900 0.061 0.000 1.033 592 Y CA -0.202 57.902 58.100 0.007 0.000 1.224 592 Y CB 1.054 39.464 38.460 -0.085 0.000 1.120 592 Y HN 0.656 nan 8.280 nan 0.000 0.457 593 T N 7.731 122.135 114.554 -0.249 0.000 2.799 593 T HA 0.559 4.906 4.350 -0.006 0.000 0.286 593 T C -0.865 173.698 174.700 -0.228 0.000 0.973 593 T CA -0.109 61.952 62.100 -0.064 0.000 1.035 593 T CB 0.267 69.095 68.868 -0.066 0.000 0.932 593 T HN 0.475 nan 8.240 nan 0.000 0.469 594 F N 0.000 119.762 119.950 -0.314 0.000 2.286 594 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 594 F CA 0.000 57.770 58.000 -0.383 0.000 1.383 594 F CB 0.000 38.913 39.000 -0.146 0.000 1.145 594 F HN 0.000 nan 8.300 nan 0.000 0.574